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 3h7j_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTKEDMQELY FPTPKLIEWE NGVRQYSTVR GDTEVLMSYV PPHTNVEPHQ DATA SEQUENCE HKEVQIGMVV SGELMMTVGD VTRKMTALES AYIAPPHVPH GARNDTDQEV DATA SEQUENCE IAIDIKRLKA DETYTSPEDY FLDIFKTRDL LPGMEVTFFV EDWVEIMLAK DATA SEQUENCE IPGNGGEMPF HKHRNEQIGI CIGGGYDMTV EGCTVEMKFG TAYFCEPRED DATA SEQUENCE HGAINRSEKE SKSINIFFPP RYNR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.625 176.600 0.042 0.000 0.988 2 K CA 0.000 56.311 56.287 0.040 0.000 0.838 2 K CB 0.000 32.513 32.500 0.021 0.000 1.064 3 T N 1.085 115.654 114.554 0.026 0.000 2.813 3 T HA 0.192 4.538 4.350 -0.007 0.000 0.297 3 T C 1.142 175.867 174.700 0.040 0.000 1.036 3 T CA 0.117 62.234 62.100 0.029 0.000 1.044 3 T CB 1.291 70.168 68.868 0.016 0.000 0.993 3 T HN 0.155 nan 8.240 nan 0.000 0.535 4 K N 0.652 121.080 120.400 0.047 0.000 2.015 4 K HA -0.169 4.147 4.320 -0.007 0.000 0.216 4 K C 2.304 178.936 176.600 0.053 0.000 1.052 4 K CA 2.166 58.490 56.287 0.062 0.000 0.937 4 K CB -0.625 31.903 32.500 0.048 0.000 0.719 4 K HN 0.908 nan 8.250 nan 0.000 0.446 5 E N 0.425 120.643 120.200 0.030 0.000 2.049 5 E HA -0.279 4.067 4.350 -0.007 0.000 0.198 5 E C 1.321 177.919 176.600 -0.002 0.000 1.007 5 E CA 1.981 58.392 56.400 0.019 0.000 0.809 5 E CB -0.170 29.535 29.700 0.008 0.000 0.749 5 E HN 0.278 nan 8.360 nan 0.000 0.450 6 D N 0.235 120.625 120.400 -0.018 0.000 2.123 6 D HA -0.189 4.446 4.640 -0.007 0.000 0.196 6 D C 2.172 178.391 176.300 -0.135 0.000 0.992 6 D CA 1.422 55.386 54.000 -0.059 0.000 0.833 6 D CB -0.325 40.449 40.800 -0.045 0.000 0.954 6 D HN 0.375 nan 8.370 nan 0.000 0.455 7 M N 0.326 119.864 119.600 -0.103 0.000 2.117 7 M HA -0.156 4.319 4.480 -0.007 0.000 0.262 7 M C 2.293 178.465 176.300 -0.214 0.000 1.065 7 M CA 1.119 56.269 55.300 -0.251 0.000 1.114 7 M CB -0.383 32.311 32.600 0.156 0.000 1.361 7 M HN -0.022 nan 8.290 nan 0.000 0.408 8 Q N 1.478 121.316 119.800 0.063 0.000 2.096 8 Q HA -0.221 4.114 4.340 -0.007 0.000 0.204 8 Q C 1.339 177.410 176.000 0.117 0.000 0.982 8 Q CA 1.880 57.813 55.803 0.216 0.000 0.850 8 Q CB -0.221 28.618 28.738 0.169 0.000 0.901 8 Q HN 0.602 nan 8.270 nan 0.000 0.422 9 E N 0.117 120.311 120.200 -0.010 0.000 2.208 9 E HA -0.032 4.313 4.350 -0.007 0.000 0.193 9 E C 2.172 178.703 176.600 -0.115 0.000 0.988 9 E CA 0.468 56.847 56.400 -0.034 0.000 0.828 9 E CB 0.112 29.781 29.700 -0.052 0.000 0.763 9 E HN 0.332 nan 8.360 nan 0.000 0.478 10 L N -0.350 120.715 121.223 -0.264 0.000 2.049 10 L HA -0.147 4.189 4.340 -0.007 0.000 0.203 10 L C 1.953 178.690 176.870 -0.220 0.000 1.074 10 L CA 1.112 55.736 54.840 -0.360 0.000 0.749 10 L CB -0.208 41.441 42.059 -0.684 0.000 0.907 10 L HN 0.236 nan 8.230 nan 0.000 0.439 11 Y N -1.972 118.311 120.300 -0.028 0.000 2.420 11 Y HA 0.036 4.582 4.550 -0.007 0.000 0.292 11 Y C 0.654 176.367 175.900 -0.311 0.000 1.119 11 Y CA -0.152 57.830 58.100 -0.197 0.000 1.229 11 Y CB -0.168 38.059 38.460 -0.388 0.000 1.026 11 Y HN -0.010 nan 8.280 nan 0.000 0.554 12 F N 0.686 120.813 119.950 0.294 0.000 2.564 12 F HA 0.442 4.963 4.527 -0.009 0.000 0.329 12 F C -2.684 173.208 175.800 0.153 0.000 1.458 12 F CA -3.174 54.975 58.000 0.249 0.000 1.117 12 F CB 0.307 39.418 39.000 0.185 0.000 1.383 12 F HN -0.211 nan 8.300 nan 0.000 0.571 13 P HA 0.031 nan 4.420 nan 0.000 0.266 13 P C 0.210 177.591 177.300 0.135 0.000 1.195 13 P CA 0.276 63.434 63.100 0.096 0.000 0.768 13 P CB 0.590 32.260 31.700 -0.050 0.000 0.838 14 T N 5.262 119.869 114.554 0.089 0.000 2.870 14 T HA 0.254 4.599 4.350 -0.007 0.000 0.300 14 T C -1.794 172.963 174.700 0.096 0.000 0.989 14 T CA -0.620 61.534 62.100 0.089 0.000 1.139 14 T CB -0.366 68.538 68.868 0.059 0.000 0.920 14 T HN 0.382 nan 8.240 nan 0.000 0.537 15 P HA 0.461 nan 4.420 nan 0.000 0.278 15 P C -0.734 176.663 177.300 0.161 0.000 1.258 15 P CA -0.806 62.396 63.100 0.170 0.000 0.811 15 P CB 1.094 32.944 31.700 0.250 0.000 1.063 16 K N 0.348 120.836 120.400 0.146 0.000 2.259 16 K HA 0.537 4.853 4.320 -0.007 0.000 0.249 16 K C -0.629 176.017 176.600 0.077 0.000 0.942 16 K CA -0.969 55.374 56.287 0.095 0.000 0.816 16 K CB 1.410 33.937 32.500 0.044 0.000 1.155 16 K HN 0.286 nan 8.250 nan 0.000 0.428 17 L N 3.533 124.757 121.223 0.001 0.000 2.275 17 L HA 0.501 4.836 4.340 -0.007 0.000 0.288 17 L C -1.225 175.582 176.870 -0.105 0.000 1.046 17 L CA -0.012 54.721 54.840 -0.177 0.000 0.805 17 L CB 0.564 42.514 42.059 -0.183 0.000 1.193 17 L HN 0.536 nan 8.230 nan 0.000 0.426 18 I N 4.588 125.104 120.570 -0.091 0.000 2.433 18 I HA 0.432 4.598 4.170 -0.007 0.000 0.292 18 I C -0.547 175.612 176.117 0.070 0.000 1.001 18 I CA -0.535 60.760 61.300 -0.009 0.000 1.119 18 I CB 1.935 39.975 38.000 0.066 0.000 1.289 18 I HN 0.662 nan 8.210 nan 0.000 0.438 19 E N 5.373 125.596 120.200 0.037 0.000 2.210 19 E HA 0.391 4.736 4.350 -0.007 0.000 0.266 19 E C -1.788 174.892 176.600 0.133 0.000 0.883 19 E CA -0.646 55.835 56.400 0.135 0.000 0.761 19 E CB 1.472 31.202 29.700 0.051 0.000 1.156 19 E HN 0.330 nan 8.360 nan 0.000 0.412 20 W N 2.168 123.464 121.300 -0.006 0.000 2.448 20 W HA 0.266 4.922 4.660 -0.007 0.000 0.339 20 W C 1.409 177.931 176.519 0.005 0.000 1.124 20 W CA -0.482 56.866 57.345 0.004 0.000 1.262 20 W CB 0.796 30.264 29.460 0.012 0.000 1.251 20 W HN 0.696 nan 8.180 nan 0.000 0.597 21 E N 1.398 121.733 120.200 0.225 0.000 2.160 21 E HA -0.300 4.046 4.350 -0.007 0.000 0.195 21 E C 1.513 178.194 176.600 0.136 0.000 0.991 21 E CA 1.775 58.255 56.400 0.135 0.000 0.810 21 E CB -0.052 29.704 29.700 0.094 0.000 0.742 21 E HN 0.506 nan 8.360 nan 0.000 0.466 22 N N -0.278 118.526 118.700 0.173 0.000 2.521 22 N HA -0.014 4.721 4.740 -0.007 0.000 0.188 22 N C 1.123 176.683 175.510 0.084 0.000 1.146 22 N CA 1.152 54.266 53.050 0.108 0.000 0.893 22 N CB 0.356 38.894 38.487 0.085 0.000 0.975 22 N HN 0.309 nan 8.380 nan 0.000 0.451 23 G N -1.150 107.716 108.800 0.111 0.000 2.194 23 G HA2 -0.253 3.702 3.960 -0.007 0.000 0.236 23 G HA3 -0.253 3.702 3.960 -0.007 0.000 0.236 23 G C -0.245 174.701 174.900 0.077 0.000 0.987 23 G CA 0.082 45.233 45.100 0.084 0.000 0.635 23 G HN 0.310 nan 8.290 nan 0.000 0.520 24 V N 1.352 121.295 119.914 0.048 0.000 2.599 24 V HA 0.414 4.530 4.120 -0.007 0.000 0.300 24 V C 1.027 177.179 176.094 0.096 0.000 1.034 24 V CA 0.495 62.782 62.300 -0.023 0.000 1.115 24 V CB 1.004 32.640 31.823 -0.312 0.000 0.934 24 V HN 0.433 nan 8.190 nan 0.000 0.485 25 R N 3.678 124.246 120.500 0.113 0.000 2.637 25 R HA 0.632 4.967 4.340 -0.007 0.000 0.291 25 R C -0.799 175.578 176.300 0.128 0.000 0.963 25 R CA -0.576 55.588 56.100 0.106 0.000 0.901 25 R CB 1.972 32.277 30.300 0.008 0.000 1.160 25 R HN 0.757 nan 8.270 nan 0.000 0.457 26 Q N 1.758 121.595 119.800 0.061 0.000 2.423 26 Q HA 0.376 4.712 4.340 -0.007 0.000 0.278 26 Q C -1.432 174.474 176.000 -0.157 0.000 1.097 26 Q CA -0.909 54.941 55.803 0.078 0.000 0.809 26 Q CB 2.614 31.463 28.738 0.185 0.000 1.391 26 Q HN 0.471 nan 8.270 nan 0.000 0.428 27 Y N 0.437 120.857 120.300 0.199 0.000 2.334 27 Y HA 0.380 4.926 4.550 -0.006 0.000 0.336 27 Y C -0.003 175.973 175.900 0.128 0.000 0.960 27 Y CA -0.475 57.718 58.100 0.154 0.000 1.164 27 Y CB 2.155 40.712 38.460 0.162 0.000 1.155 27 Y HN 0.479 nan 8.280 nan 0.000 0.478 28 S N 2.967 118.800 115.700 0.221 0.000 2.454 28 S HA 0.736 5.201 4.470 -0.007 0.000 0.306 28 S C -0.491 174.204 174.600 0.159 0.000 1.100 28 S CA -0.466 57.834 58.200 0.165 0.000 1.087 28 S CB 0.423 63.688 63.200 0.108 0.000 1.019 28 S HN 0.697 nan 8.310 nan 0.000 0.480 29 T N 1.035 115.696 114.554 0.177 0.000 2.876 29 T HA 0.773 5.118 4.350 -0.007 0.000 0.289 29 T C -0.928 173.825 174.700 0.089 0.000 1.014 29 T CA -0.717 61.483 62.100 0.168 0.000 0.986 29 T CB 1.371 70.438 68.868 0.331 0.000 1.021 29 T HN 0.476 nan 8.240 nan 0.000 0.458 30 V N 2.161 121.951 119.914 -0.207 0.000 2.686 30 V HA 0.696 4.812 4.120 -0.007 0.000 0.306 30 V C -0.400 175.214 176.094 -0.800 0.000 1.065 30 V CA -0.940 61.126 62.300 -0.390 0.000 0.894 30 V CB 2.056 33.768 31.823 -0.185 0.000 1.004 30 V HN 1.020 nan 8.190 nan 0.000 0.424 31 R N 2.608 122.479 120.500 -1.049 0.000 2.473 31 R HA 0.579 4.914 4.340 -0.007 0.000 0.303 31 R C 0.900 177.003 176.300 -0.328 0.000 1.002 31 R CA 0.572 56.244 56.100 -0.714 0.000 0.884 31 R CB 1.362 31.133 30.300 -0.883 0.000 1.173 31 R HN 1.107 nan 8.270 nan 0.000 0.464 32 G N 4.328 113.000 108.800 -0.213 0.000 2.698 32 G HA2 -0.497 3.459 3.960 -0.007 0.000 0.337 32 G HA3 -0.497 3.459 3.960 -0.007 0.000 0.337 32 G C 0.411 175.248 174.900 -0.104 0.000 1.196 32 G CA 1.052 46.078 45.100 -0.122 0.000 0.965 32 G HN 0.815 nan 8.290 nan 0.000 0.550 33 D N 0.456 120.810 120.400 -0.077 0.000 2.349 33 D HA 0.324 4.959 4.640 -0.007 0.000 0.224 33 D C 0.917 177.170 176.300 -0.079 0.000 1.029 33 D CA 1.284 55.241 54.000 -0.072 0.000 0.879 33 D CB 0.063 40.826 40.800 -0.061 0.000 0.906 33 D HN 0.531 nan 8.370 nan 0.000 0.528 34 T N -0.133 114.388 114.554 -0.055 0.000 2.916 34 T HA 0.350 4.695 4.350 -0.007 0.000 0.298 34 T C -1.203 173.549 174.700 0.085 0.000 1.031 34 T CA -0.874 61.236 62.100 0.016 0.000 0.993 34 T CB 2.650 71.578 68.868 0.100 0.000 1.045 34 T HN 0.106 nan 8.240 nan 0.000 0.454 35 E N 2.263 122.512 120.200 0.083 0.000 2.183 35 E HA 0.610 4.955 4.350 -0.007 0.000 0.271 35 E C -1.314 175.391 176.600 0.175 0.000 0.919 35 E CA -0.724 55.749 56.400 0.121 0.000 0.781 35 E CB 1.301 31.019 29.700 0.031 0.000 1.140 35 E HN 0.311 nan 8.360 nan 0.000 0.402 36 V N 5.727 125.797 119.914 0.260 0.000 2.435 36 V HA 0.396 4.512 4.120 -0.007 0.000 0.290 36 V C -0.224 175.943 176.094 0.122 0.000 1.030 36 V CA -0.626 61.751 62.300 0.128 0.000 0.881 36 V CB 1.334 33.177 31.823 0.033 0.000 0.983 36 V HN 0.652 nan 8.190 nan 0.000 0.445 37 L N 5.390 126.661 121.223 0.080 0.000 2.376 37 L HA 0.599 4.935 4.340 -0.007 0.000 0.275 37 L C -0.453 176.467 176.870 0.084 0.000 0.987 37 L CA -0.307 54.598 54.840 0.109 0.000 0.828 37 L CB 1.818 43.944 42.059 0.112 0.000 1.249 37 L HN 0.648 nan 8.230 nan 0.000 0.409 38 M N 3.248 122.930 119.600 0.136 0.000 2.129 38 M HA 0.456 4.932 4.480 -0.007 0.000 0.348 38 M C -0.986 175.404 176.300 0.150 0.000 1.116 38 M CA 0.081 55.436 55.300 0.092 0.000 1.022 38 M CB 1.227 33.890 32.600 0.105 0.000 1.599 38 M HN 0.485 nan 8.290 nan 0.000 0.449 39 S N 4.130 119.840 115.700 0.016 0.000 2.472 39 S HA 0.522 4.987 4.470 -0.007 0.000 0.303 39 S C -1.516 173.025 174.600 -0.097 0.000 1.099 39 S CA -0.424 57.798 58.200 0.037 0.000 1.077 39 S CB 0.939 64.128 63.200 -0.019 0.000 1.031 39 S HN 0.641 nan 8.310 nan 0.000 0.487 40 Y N 1.366 121.710 120.300 0.072 0.000 2.369 40 Y HA 0.452 4.997 4.550 -0.008 0.000 0.337 40 Y C -0.195 175.708 175.900 0.005 0.000 0.961 40 Y CA -0.768 57.372 58.100 0.066 0.000 1.186 40 Y CB 0.846 39.368 38.460 0.103 0.000 1.139 40 Y HN 0.291 nan 8.280 nan 0.000 0.494 41 V N 6.540 126.493 119.914 0.065 0.000 2.370 41 V HA 0.364 4.480 4.120 -0.007 0.000 0.283 41 V C -2.262 173.843 176.094 0.019 0.000 1.023 41 V CA -2.501 59.801 62.300 0.004 0.000 0.857 41 V CB 1.452 33.246 31.823 -0.048 0.000 0.985 41 V HN 0.547 nan 8.190 nan 0.000 0.443 42 P HA 0.219 nan 4.420 nan 0.000 0.272 42 P C -2.625 174.661 177.300 -0.024 0.000 1.230 42 P CA -1.281 61.831 63.100 0.020 0.000 0.788 42 P CB -0.124 31.596 31.700 0.033 0.000 0.949 43 P HA -0.110 nan 4.420 nan 0.000 0.266 43 P C -0.324 176.897 177.300 -0.132 0.000 1.186 43 P CA 0.967 63.956 63.100 -0.186 0.000 0.767 43 P CB -0.294 31.328 31.700 -0.130 0.000 0.820 44 H N -1.356 117.717 119.070 0.004 0.000 2.604 44 H HA -0.135 4.417 4.556 -0.006 0.000 0.321 44 H C -0.462 174.864 175.328 -0.003 0.000 1.132 44 H CA 0.879 56.927 56.048 0.000 0.000 1.129 44 H CB -2.366 27.397 29.762 0.003 0.000 1.526 44 H HN 0.312 nan 8.280 nan 0.000 0.415 45 T N 2.108 116.682 114.554 0.033 0.000 2.848 45 T HA 0.250 4.595 4.350 -0.007 0.000 0.285 45 T C 0.553 175.246 174.700 -0.012 0.000 0.995 45 T CA -0.908 61.201 62.100 0.015 0.000 0.970 45 T CB 1.565 70.429 68.868 -0.006 0.000 0.976 45 T HN 0.228 nan 8.240 nan 0.000 0.441 46 N N 1.848 120.541 118.700 -0.012 0.000 2.499 46 N HA 0.337 5.073 4.740 -0.007 0.000 0.281 46 N C -0.620 174.846 175.510 -0.073 0.000 1.098 46 N CA -0.301 52.728 53.050 -0.035 0.000 0.979 46 N CB 1.539 40.013 38.487 -0.021 0.000 1.121 46 N HN 0.277 nan 8.380 nan 0.000 0.466 47 V N 1.970 121.818 119.914 -0.109 0.000 2.318 47 V HA 0.113 4.229 4.120 -0.007 0.000 0.271 47 V C 0.564 176.559 176.094 -0.165 0.000 1.030 47 V CA -0.717 61.474 62.300 -0.181 0.000 0.844 47 V CB 0.779 32.464 31.823 -0.230 0.000 1.015 47 V HN 0.555 nan 8.190 nan 0.000 0.460 48 E N 6.756 126.877 120.200 -0.131 0.000 2.442 48 E HA 0.166 4.512 4.350 -0.007 0.000 0.262 48 E C -2.327 174.167 176.600 -0.176 0.000 1.004 48 E CA -0.855 55.488 56.400 -0.096 0.000 0.928 48 E CB 0.542 30.233 29.700 -0.016 0.000 0.937 48 E HN 0.472 nan 8.360 nan 0.000 0.446 49 P HA 0.116 nan 4.420 nan 0.000 0.271 49 P C -1.097 176.107 177.300 -0.159 0.000 1.218 49 P CA 0.350 63.323 63.100 -0.211 0.000 0.780 49 P CB 0.475 32.099 31.700 -0.125 0.000 0.901 50 H N -0.311 118.576 119.070 -0.305 0.000 2.928 50 H HA 0.708 5.259 4.556 -0.008 0.000 0.285 50 H C -1.340 173.730 175.328 -0.429 0.000 1.438 50 H CA -1.180 54.726 56.048 -0.237 0.000 1.176 50 H CB 1.496 31.207 29.762 -0.084 0.000 1.864 50 H HN 0.438 nan 8.280 nan 0.000 0.567 51 Q N 0.115 119.824 119.800 -0.152 0.000 2.418 51 Q HA 0.530 4.866 4.340 -0.007 0.000 0.282 51 Q C -1.838 173.971 176.000 -0.319 0.000 1.044 51 Q CA -0.968 54.653 55.803 -0.303 0.000 0.813 51 Q CB 2.905 31.591 28.738 -0.087 0.000 1.428 51 Q HN 0.902 nan 8.270 nan 0.000 0.402 52 H N -1.342 117.695 119.070 -0.055 0.000 2.990 52 H HA 0.344 4.895 4.556 -0.008 0.000 0.336 52 H C -0.287 174.863 175.328 -0.298 0.000 1.306 52 H CA -0.923 55.051 56.048 -0.123 0.000 1.118 52 H CB 0.801 30.459 29.762 -0.174 0.000 1.856 52 H HN 0.787 nan 8.280 nan 0.000 0.538 53 K N -0.052 120.274 120.400 -0.124 0.000 2.148 53 K HA -0.038 4.277 4.320 -0.007 0.000 0.204 53 K C -0.438 176.025 176.600 -0.227 0.000 1.050 53 K CA 1.107 57.164 56.287 -0.384 0.000 0.942 53 K CB -0.088 32.382 32.500 -0.051 0.000 0.724 53 K HN 0.489 nan 8.250 nan 0.000 0.446 54 E N 1.782 121.934 120.200 -0.081 0.000 2.398 54 E HA 0.064 4.410 4.350 -0.007 0.000 0.263 54 E C -0.468 176.046 176.600 -0.145 0.000 1.046 54 E CA -0.193 56.115 56.400 -0.153 0.000 0.908 54 E CB 1.254 30.825 29.700 -0.214 0.000 0.963 54 E HN 0.066 nan 8.360 nan 0.000 0.431 55 V N 2.151 121.801 119.914 -0.439 0.000 3.051 55 V HA 0.069 4.184 4.120 -0.007 0.000 0.306 55 V C -0.371 175.632 176.094 -0.152 0.000 1.083 55 V CA 0.245 62.288 62.300 -0.429 0.000 1.104 55 V CB 1.306 32.509 31.823 -1.033 0.000 1.027 55 V HN 0.712 nan 8.190 nan 0.000 0.483 56 Q N 3.974 123.744 119.800 -0.050 0.000 2.305 56 Q HA 0.562 4.897 4.340 -0.007 0.000 0.271 56 Q C -1.668 174.278 176.000 -0.090 0.000 1.046 56 Q CA -0.632 55.156 55.803 -0.025 0.000 0.798 56 Q CB 1.914 30.672 28.738 0.032 0.000 1.286 56 Q HN 0.765 nan 8.270 nan 0.000 0.435 57 I N 2.406 122.891 120.570 -0.141 0.000 2.404 57 I HA 0.655 4.820 4.170 -0.007 0.000 0.293 57 I C 0.191 175.990 176.117 -0.530 0.000 0.992 57 I CA -0.728 60.374 61.300 -0.331 0.000 1.149 57 I CB 2.077 39.977 38.000 -0.167 0.000 1.315 57 I HN 0.695 nan 8.210 nan 0.000 0.446 58 G N 5.896 114.054 108.800 -1.070 0.000 2.524 58 G HA2 0.791 4.746 3.960 -0.007 0.000 0.310 58 G HA3 0.791 4.746 3.960 -0.007 0.000 0.310 58 G C -1.384 173.210 174.900 -0.511 0.000 1.279 58 G CA -0.556 44.115 45.100 -0.714 0.000 0.974 58 G HN 0.512 nan 8.290 nan 0.000 0.484 59 M N 1.650 121.111 119.600 -0.231 0.000 2.470 59 M HA 0.553 5.029 4.480 -0.007 0.000 0.285 59 M C -1.462 174.810 176.300 -0.047 0.000 1.213 59 M CA -0.683 54.523 55.300 -0.157 0.000 0.901 59 M CB 2.463 34.938 32.600 -0.208 0.000 1.718 59 M HN 0.315 nan 8.290 nan 0.000 0.469 60 V N 4.038 123.955 119.914 0.005 0.000 2.481 60 V HA 0.290 4.405 4.120 -0.007 0.000 0.286 60 V C 0.463 176.567 176.094 0.017 0.000 1.042 60 V CA -0.381 61.930 62.300 0.017 0.000 0.928 60 V CB 1.443 33.291 31.823 0.041 0.000 0.986 60 V HN 0.873 nan 8.190 nan 0.000 0.462 61 V N 2.756 122.678 119.914 0.014 0.000 2.949 61 V HA 0.165 4.280 4.120 -0.007 0.000 0.245 61 V C 0.794 176.929 176.094 0.067 0.000 1.086 61 V CA 1.033 63.362 62.300 0.049 0.000 1.097 61 V CB 0.932 32.797 31.823 0.071 0.000 0.762 61 V HN 0.796 nan 8.190 nan 0.000 0.470 62 S N -1.426 114.300 115.700 0.042 0.000 2.536 62 S HA 0.639 5.105 4.470 -0.007 0.000 0.271 62 S C -0.219 174.388 174.600 0.011 0.000 1.134 62 S CA 0.314 58.533 58.200 0.031 0.000 0.897 62 S CB 1.398 64.616 63.200 0.030 0.000 1.094 62 S HN 1.268 nan 8.310 nan 0.000 0.473 63 G N 2.657 111.462 108.800 0.008 0.000 2.615 63 G HA2 -0.017 3.939 3.960 -0.007 0.000 0.218 63 G HA3 -0.017 3.939 3.960 -0.007 0.000 0.218 63 G C -0.765 174.137 174.900 0.003 0.000 1.339 63 G CA 0.111 45.211 45.100 -0.002 0.000 0.884 63 G HN 0.978 nan 8.290 nan 0.000 0.559 64 E N -1.198 118.999 120.200 -0.006 0.000 2.290 64 E HA 0.628 4.973 4.350 -0.007 0.000 0.274 64 E C -1.709 174.886 176.600 -0.008 0.000 0.889 64 E CA -0.909 55.490 56.400 -0.001 0.000 0.760 64 E CB 1.756 31.452 29.700 -0.006 0.000 1.206 64 E HN 1.020 nan 8.360 nan 0.000 0.419 65 L N 4.375 125.601 121.223 0.005 0.000 2.409 65 L HA 0.462 4.798 4.340 -0.007 0.000 0.272 65 L C -1.376 175.498 176.870 0.006 0.000 0.980 65 L CA -0.596 54.247 54.840 0.004 0.000 0.826 65 L CB 1.804 43.877 42.059 0.023 0.000 1.268 65 L HN 0.635 nan 8.230 nan 0.000 0.407 66 M N 5.628 125.223 119.600 -0.008 0.000 2.193 66 M HA 0.308 4.784 4.480 -0.007 0.000 0.342 66 M C -0.436 175.861 176.300 -0.004 0.000 1.413 66 M CA -0.032 55.259 55.300 -0.016 0.000 1.191 66 M CB 0.446 33.035 32.600 -0.019 0.000 1.633 66 M HN 0.690 nan 8.290 nan 0.000 0.458 67 M N 3.220 122.829 119.600 0.015 0.000 2.364 67 M HA 0.471 4.947 4.480 -0.007 0.000 0.334 67 M C -0.810 175.532 176.300 0.070 0.000 1.107 67 M CA 0.286 55.617 55.300 0.052 0.000 0.988 67 M CB 1.709 34.409 32.600 0.167 0.000 1.673 67 M HN 0.557 nan 8.290 nan 0.000 0.441 68 T N 4.224 118.778 114.554 -0.001 0.000 2.809 68 T HA 0.705 5.051 4.350 -0.007 0.000 0.284 68 T C -1.371 173.279 174.700 -0.084 0.000 0.992 68 T CA -0.553 61.551 62.100 0.007 0.000 0.957 68 T CB 1.091 69.948 68.868 -0.019 0.000 0.942 68 T HN 0.492 nan 8.240 nan 0.000 0.439 69 V N 3.343 123.206 119.914 -0.086 0.000 2.483 69 V HA 0.747 4.862 4.120 -0.007 0.000 0.297 69 V C 1.008 176.879 176.094 -0.371 0.000 1.027 69 V CA 0.128 62.209 62.300 -0.364 0.000 0.855 69 V CB 0.899 32.319 31.823 -0.673 0.000 0.995 69 V HN 1.214 nan 8.190 nan 0.000 0.424 70 G N 5.047 113.640 108.800 -0.346 0.000 2.611 70 G HA2 -0.306 3.650 3.960 -0.007 0.000 0.301 70 G HA3 -0.306 3.650 3.960 -0.007 0.000 0.301 70 G C 0.401 175.310 174.900 0.015 0.000 1.233 70 G CA 0.694 45.706 45.100 -0.147 0.000 0.993 70 G HN 1.060 nan 8.290 nan 0.000 0.553 71 D N 0.299 120.775 120.400 0.126 0.000 2.427 71 D HA 0.331 4.967 4.640 -0.007 0.000 0.224 71 D C 0.585 176.967 176.300 0.136 0.000 1.157 71 D CA 0.096 54.159 54.000 0.105 0.000 0.828 71 D CB 0.088 40.939 40.800 0.085 0.000 0.974 71 D HN 0.491 nan 8.370 nan 0.000 0.498 72 V N 0.731 120.771 119.914 0.209 0.000 2.407 72 V HA 0.361 4.477 4.120 -0.007 0.000 0.278 72 V C 0.286 176.491 176.094 0.184 0.000 1.037 72 V CA -0.307 62.136 62.300 0.239 0.000 0.900 72 V CB 1.525 33.612 31.823 0.440 0.000 0.983 72 V HN 0.098 nan 8.190 nan 0.000 0.459 73 T N 5.695 120.293 114.554 0.073 0.000 2.797 73 T HA 0.720 5.065 4.350 -0.007 0.000 0.279 73 T C -0.331 174.292 174.700 -0.128 0.000 0.991 73 T CA -0.584 61.516 62.100 -0.000 0.000 0.979 73 T CB 1.558 70.421 68.868 -0.008 0.000 0.943 73 T HN 0.576 nan 8.240 nan 0.000 0.444 74 R N 1.461 121.795 120.500 -0.276 0.000 2.740 74 R HA 0.461 4.796 4.340 -0.007 0.000 0.273 74 R C -1.162 174.967 176.300 -0.285 0.000 0.998 74 R CA -0.875 54.960 56.100 -0.441 0.000 0.900 74 R CB 1.373 30.968 30.300 -1.175 0.000 1.223 74 R HN 0.470 nan 8.270 nan 0.000 0.466 75 K N 3.626 123.909 120.400 -0.194 0.000 2.258 75 K HA 0.326 4.641 4.320 -0.007 0.000 0.284 75 K C -0.737 175.815 176.600 -0.079 0.000 1.051 75 K CA -0.155 56.073 56.287 -0.098 0.000 0.923 75 K CB 0.690 33.155 32.500 -0.060 0.000 1.046 75 K HN 0.579 nan 8.250 nan 0.000 0.474 76 M N 3.299 122.893 119.600 -0.011 0.000 2.088 76 M HA 0.161 4.637 4.480 -0.007 0.000 0.346 76 M C -0.264 176.066 176.300 0.050 0.000 1.111 76 M CA -0.455 54.879 55.300 0.056 0.000 1.017 76 M CB 1.793 34.481 32.600 0.147 0.000 1.568 76 M HN 0.525 nan 8.290 nan 0.000 0.445 77 T N 2.290 116.879 114.554 0.059 0.000 2.909 77 T HA 0.478 4.823 4.350 -0.007 0.000 0.289 77 T C 0.220 174.960 174.700 0.068 0.000 1.005 77 T CA -0.552 61.580 62.100 0.053 0.000 1.084 77 T CB 1.163 70.062 68.868 0.052 0.000 0.975 77 T HN 0.741 nan 8.240 nan 0.000 0.509 78 A N 2.984 125.835 122.820 0.052 0.000 2.520 78 A HA 0.429 4.745 4.320 -0.007 0.000 0.245 78 A C 1.230 178.856 177.584 0.070 0.000 1.072 78 A CA -0.220 51.850 52.037 0.055 0.000 0.761 78 A CB -0.815 18.210 19.000 0.042 0.000 1.004 78 A HN 1.112 nan 8.150 nan 0.000 0.499 79 L N 0.177 121.451 121.223 0.084 0.000 4.813 79 L HA -0.277 4.059 4.340 -0.007 0.000 0.434 79 L C 0.957 177.931 176.870 0.173 0.000 1.106 79 L CA 1.557 56.461 54.840 0.107 0.000 0.991 79 L CB -1.718 40.380 42.059 0.065 0.000 2.005 79 L HN 0.894 nan 8.230 nan 0.000 0.817 80 E N -1.228 119.088 120.200 0.194 0.000 2.601 80 E HA 0.269 4.615 4.350 -0.007 0.000 0.219 80 E C 0.343 177.177 176.600 0.391 0.000 0.964 80 E CA 0.072 56.610 56.400 0.231 0.000 1.050 80 E CB 1.139 30.909 29.700 0.116 0.000 1.068 80 E HN 0.254 nan 8.360 nan 0.000 0.496 81 S N 0.199 116.109 115.700 0.350 0.000 2.548 81 S HA 0.803 5.268 4.470 -0.007 0.000 0.286 81 S C -1.494 173.041 174.600 -0.108 0.000 1.098 81 S CA -0.461 57.892 58.200 0.255 0.000 0.930 81 S CB 1.722 65.048 63.200 0.210 0.000 1.070 81 S HN 0.202 nan 8.310 nan 0.000 0.480 82 A N 2.251 124.917 122.820 -0.257 0.000 2.604 82 A HA 0.797 5.112 4.320 -0.007 0.000 0.295 82 A C -1.906 175.561 177.584 -0.194 0.000 1.067 82 A CA -0.717 51.007 52.037 -0.522 0.000 0.683 82 A CB 0.981 19.196 19.000 -1.308 0.000 1.281 82 A HN 1.237 nan 8.150 nan 0.000 0.407 83 Y N -0.999 119.119 120.300 -0.303 0.000 2.609 83 Y HA 0.872 5.418 4.550 -0.007 0.000 0.342 83 Y C -1.231 174.518 175.900 -0.253 0.000 1.058 83 Y CA -1.633 56.214 58.100 -0.423 0.000 1.055 83 Y CB 1.173 39.013 38.460 -1.033 0.000 1.292 83 Y HN 0.528 nan 8.280 nan 0.000 0.476 84 I N 2.551 123.131 120.570 0.017 0.000 2.406 84 I HA 0.664 4.829 4.170 -0.007 0.000 0.290 84 I C -0.619 175.649 176.117 0.252 0.000 0.999 84 I CA -1.208 60.162 61.300 0.117 0.000 1.124 84 I CB 1.962 40.117 38.000 0.258 0.000 1.289 84 I HN 0.897 nan 8.210 nan 0.000 0.441 85 A N 8.510 131.424 122.820 0.157 0.000 2.341 85 A HA 0.675 4.991 4.320 -0.007 0.000 0.326 85 A C -2.538 175.055 177.584 0.015 0.000 1.402 85 A CA -1.550 50.480 52.037 -0.013 0.000 0.957 85 A CB -0.137 18.710 19.000 -0.256 0.000 1.151 85 A HN 0.314 nan 8.150 nan 0.000 0.533 86 P HA 0.186 nan 4.420 nan 0.000 0.271 86 P C -2.550 174.741 177.300 -0.015 0.000 1.233 86 P CA -0.948 62.199 63.100 0.078 0.000 0.789 86 P CB -0.222 31.581 31.700 0.172 0.000 0.951 87 P HA -0.126 nan 4.420 nan 0.000 0.261 87 P C -0.003 177.200 177.300 -0.163 0.000 1.173 87 P CA 1.304 64.269 63.100 -0.223 0.000 0.760 87 P CB -0.307 31.279 31.700 -0.191 0.000 0.783 88 H N -1.664 117.401 119.070 -0.008 0.000 3.641 88 H HA -0.140 4.412 4.556 -0.007 0.000 0.193 88 H C -0.051 175.263 175.328 -0.023 0.000 1.013 88 H CA 0.404 56.439 56.048 -0.022 0.000 1.212 88 H CB -2.153 27.610 29.762 0.003 0.000 1.089 88 H HN 0.188 nan 8.280 nan 0.000 0.339 89 V N 3.501 123.446 119.914 0.052 0.000 2.470 89 V HA 0.140 4.255 4.120 -0.007 0.000 0.276 89 V C -1.638 174.469 176.094 0.020 0.000 1.040 89 V CA -0.798 61.507 62.300 0.009 0.000 1.008 89 V CB 1.090 32.874 31.823 -0.065 0.000 0.990 89 V HN -0.029 nan 8.190 nan 0.000 0.477 90 P HA 0.248 nan 4.420 nan 0.000 0.271 90 P C -0.758 176.509 177.300 -0.054 0.000 1.216 90 P CA 0.221 63.281 63.100 -0.067 0.000 0.776 90 P CB 0.404 32.066 31.700 -0.064 0.000 0.881 91 H N 0.175 119.173 119.070 -0.120 0.000 3.046 91 H HA 0.799 5.351 4.556 -0.007 0.000 0.363 91 H C -0.852 174.373 175.328 -0.172 0.000 1.203 91 H CA -1.102 54.838 56.048 -0.181 0.000 1.169 91 H CB 1.438 31.068 29.762 -0.221 0.000 1.851 91 H HN 0.606 nan 8.280 nan 0.000 0.546 92 G N -0.276 108.452 108.800 -0.121 0.000 2.606 92 G HA2 0.735 4.690 3.960 -0.007 0.000 0.300 92 G HA3 0.735 4.690 3.960 -0.007 0.000 0.300 92 G C -1.855 172.989 174.900 -0.094 0.000 1.360 92 G CA -0.313 44.694 45.100 -0.154 0.000 0.783 92 G HN 1.002 nan 8.290 nan 0.000 0.484 93 A N -0.707 122.059 122.820 -0.090 0.000 2.586 93 A HA 0.912 5.228 4.320 -0.007 0.000 0.290 93 A C -1.111 176.441 177.584 -0.055 0.000 1.086 93 A CA -0.531 51.471 52.037 -0.057 0.000 0.665 93 A CB 1.876 20.849 19.000 -0.044 0.000 1.279 93 A HN 1.108 nan 8.150 nan 0.000 0.423 94 R N 0.915 121.394 120.500 -0.036 0.000 2.574 94 R HA 0.402 4.737 4.340 -0.007 0.000 0.288 94 R C -1.461 174.821 176.300 -0.030 0.000 1.004 94 R CA -0.635 55.447 56.100 -0.031 0.000 0.895 94 R CB 1.303 31.595 30.300 -0.014 0.000 1.191 94 R HN 0.770 nan 8.270 nan 0.000 0.444 95 N N 2.775 121.451 118.700 -0.041 0.000 2.415 95 N HA -0.003 4.732 4.740 -0.007 0.000 0.250 95 N C -0.454 175.010 175.510 -0.076 0.000 1.127 95 N CA 0.085 53.099 53.050 -0.061 0.000 0.945 95 N CB 1.314 39.757 38.487 -0.074 0.000 1.196 95 N HN 0.631 nan 8.380 nan 0.000 0.499 96 D N 1.334 121.703 120.400 -0.052 0.000 2.328 96 D HA 0.010 4.645 4.640 -0.007 0.000 0.226 96 D C 0.223 176.481 176.300 -0.069 0.000 1.066 96 D CA 0.312 54.307 54.000 -0.008 0.000 0.861 96 D CB 0.327 41.140 40.800 0.022 0.000 0.912 96 D HN 0.652 nan 8.370 nan 0.000 0.521 97 T N -3.494 110.928 114.554 -0.220 0.000 2.923 97 T HA 0.252 4.598 4.350 -0.007 0.000 0.281 97 T C 0.745 175.110 174.700 -0.558 0.000 0.995 97 T CA -0.760 61.199 62.100 -0.235 0.000 0.985 97 T CB 1.352 70.147 68.868 -0.123 0.000 1.114 97 T HN -0.294 nan 8.240 nan 0.000 0.548 98 D N 0.351 120.605 120.400 -0.243 0.000 2.349 98 D HA 0.104 4.740 4.640 -0.007 0.000 0.224 98 D C 0.297 176.542 176.300 -0.091 0.000 1.029 98 D CA 0.563 54.500 54.000 -0.106 0.000 0.879 98 D CB 0.200 41.046 40.800 0.077 0.000 0.906 98 D HN 0.369 nan 8.370 nan 0.000 0.528 99 Q N 0.303 120.036 119.800 -0.111 0.000 2.345 99 Q HA 0.240 4.575 4.340 -0.007 0.000 0.268 99 Q C -0.075 175.893 176.000 -0.055 0.000 1.054 99 Q CA -0.552 55.219 55.803 -0.053 0.000 0.835 99 Q CB 1.980 30.698 28.738 -0.034 0.000 1.339 99 Q HN 0.168 nan 8.270 nan 0.000 0.447 100 E N 0.725 120.918 120.200 -0.011 0.000 2.437 100 E HA 0.157 4.502 4.350 -0.007 0.000 0.263 100 E C -0.959 175.642 176.600 0.002 0.000 1.030 100 E CA -0.107 56.303 56.400 0.016 0.000 0.934 100 E CB 0.728 30.472 29.700 0.074 0.000 0.943 100 E HN 0.226 nan 8.360 nan 0.000 0.444 101 V N 5.882 125.793 119.914 -0.004 0.000 2.459 101 V HA 0.326 4.441 4.120 -0.007 0.000 0.295 101 V C 0.005 176.065 176.094 -0.055 0.000 1.029 101 V CA -0.571 61.715 62.300 -0.023 0.000 0.874 101 V CB 1.403 33.209 31.823 -0.029 0.000 0.985 101 V HN 0.558 nan 8.190 nan 0.000 0.438 102 I N 4.444 124.965 120.570 -0.082 0.000 2.354 102 I HA 0.778 4.944 4.170 -0.007 0.000 0.292 102 I C 0.210 176.263 176.117 -0.107 0.000 0.989 102 I CA -0.309 60.873 61.300 -0.197 0.000 1.188 102 I CB 1.640 39.535 38.000 -0.176 0.000 1.342 102 I HN 0.681 nan 8.210 nan 0.000 0.457 103 A N 7.242 129.987 122.820 -0.126 0.000 2.469 103 A HA 0.897 5.213 4.320 -0.007 0.000 0.299 103 A C -0.951 176.586 177.584 -0.078 0.000 1.098 103 A CA -0.562 51.434 52.037 -0.067 0.000 0.737 103 A CB 1.603 20.585 19.000 -0.031 0.000 1.312 103 A HN 0.648 nan 8.150 nan 0.000 0.414 104 I N 1.113 121.638 120.570 -0.076 0.000 2.569 104 I HA 0.373 4.538 4.170 -0.007 0.000 0.296 104 I C -1.142 174.927 176.117 -0.080 0.000 1.028 104 I CA -0.622 60.630 61.300 -0.080 0.000 1.082 104 I CB 2.190 40.122 38.000 -0.113 0.000 1.264 104 I HN 0.531 nan 8.210 nan 0.000 0.429 105 D N 5.954 126.326 120.400 -0.046 0.000 2.481 105 D HA 0.550 5.185 4.640 -0.007 0.000 0.244 105 D C -0.838 175.440 176.300 -0.035 0.000 1.057 105 D CA -0.272 53.699 54.000 -0.048 0.000 0.848 105 D CB 2.900 43.714 40.800 0.024 0.000 1.388 105 D HN 0.069 nan 8.370 nan 0.000 0.475 106 I N 1.309 121.850 120.570 -0.048 0.000 2.404 106 I HA 0.286 4.452 4.170 -0.007 0.000 0.293 106 I C 0.137 176.252 176.117 -0.004 0.000 0.992 106 I CA -0.598 60.702 61.300 0.000 0.000 1.149 106 I CB 1.568 39.593 38.000 0.043 0.000 1.315 106 I HN 0.073 nan 8.210 nan 0.000 0.446 107 K N 6.058 126.448 120.400 -0.017 0.000 2.345 107 K HA 0.798 5.113 4.320 -0.007 0.000 0.255 107 K C -0.885 175.651 176.600 -0.108 0.000 0.934 107 K CA -0.765 55.473 56.287 -0.081 0.000 0.801 107 K CB 1.559 33.988 32.500 -0.119 0.000 1.137 107 K HN 0.680 nan 8.250 nan 0.000 0.424 108 R N 3.842 124.234 120.500 -0.180 0.000 2.643 108 R HA 0.526 4.862 4.340 -0.007 0.000 0.269 108 R C -2.259 173.885 176.300 -0.259 0.000 1.037 108 R CA -0.828 55.151 56.100 -0.202 0.000 0.894 108 R CB 1.208 31.375 30.300 -0.222 0.000 1.238 108 R HN 0.492 nan 8.270 nan 0.000 0.459 109 L N 3.110 124.249 121.223 -0.140 0.000 2.676 109 L HA 0.464 4.799 4.340 -0.007 0.000 0.262 109 L C -1.865 175.012 176.870 0.011 0.000 0.965 109 L CA -0.165 54.645 54.840 -0.049 0.000 0.920 109 L CB 1.489 43.511 42.059 -0.062 0.000 1.260 109 L HN 0.695 nan 8.230 nan 0.000 0.422 110 K N 4.047 124.500 120.400 0.089 0.000 2.397 110 K HA 0.895 5.210 4.320 -0.007 0.000 0.253 110 K C -0.302 176.305 176.600 0.012 0.000 0.932 110 K CA -0.380 55.925 56.287 0.030 0.000 0.795 110 K CB 1.975 34.480 32.500 0.009 0.000 1.159 110 K HN 0.766 nan 8.250 nan 0.000 0.424 111 A N 3.198 126.015 122.820 -0.006 0.000 2.586 111 A HA 0.038 4.353 4.320 -0.007 0.000 0.231 111 A C -0.087 177.469 177.584 -0.045 0.000 1.055 111 A CA 1.057 53.080 52.037 -0.023 0.000 0.756 111 A CB -0.132 18.860 19.000 -0.013 0.000 0.988 111 A HN 1.041 nan 8.150 nan 0.000 0.509 112 D N -0.121 120.238 120.400 -0.069 0.000 2.945 112 D HA -0.122 4.514 4.640 -0.007 0.000 0.225 112 D C -0.151 176.073 176.300 -0.127 0.000 1.158 112 D CA 1.885 55.838 54.000 -0.078 0.000 0.805 112 D CB -1.163 39.616 40.800 -0.035 0.000 1.098 112 D HN 0.821 nan 8.370 nan 0.000 0.426 113 E N -0.352 119.696 120.200 -0.254 0.000 2.199 113 E HA 0.441 4.787 4.350 -0.007 0.000 0.269 113 E C -0.401 175.727 176.600 -0.787 0.000 0.899 113 E CA -0.449 55.664 56.400 -0.478 0.000 0.772 113 E CB 1.541 30.873 29.700 -0.613 0.000 1.155 113 E HN -0.142 nan 8.360 nan 0.000 0.408 114 T N 2.621 116.798 114.554 -0.628 0.000 2.758 114 T HA 0.236 4.582 4.350 -0.007 0.000 0.285 114 T C -0.681 173.571 174.700 -0.746 0.000 0.981 114 T CA -0.407 61.355 62.100 -0.563 0.000 0.965 114 T CB 0.106 68.840 68.868 -0.223 0.000 0.927 114 T HN 0.313 nan 8.240 nan 0.000 0.448 115 Y N 3.259 123.277 120.300 -0.471 0.000 2.724 115 Y HA 0.239 4.784 4.550 -0.008 0.000 0.332 115 Y C 1.767 177.562 175.900 -0.176 0.000 1.276 115 Y CA -1.087 56.567 58.100 -0.744 0.000 1.597 115 Y CB -0.374 37.682 38.460 -0.674 0.000 1.584 115 Y HN 0.609 nan 8.280 nan 0.000 0.478 116 T N -1.304 113.357 114.554 0.179 0.000 2.828 116 T HA 0.602 4.948 4.350 -0.007 0.000 0.290 116 T C 0.318 175.293 174.700 0.459 0.000 1.019 116 T CA -0.620 61.660 62.100 0.300 0.000 1.031 116 T CB 1.648 70.685 68.868 0.281 0.000 1.001 116 T HN 0.464 nan 8.240 nan 0.000 0.531 117 S N -0.119 115.754 115.700 0.288 0.000 2.638 117 S HA 0.708 5.174 4.470 -0.007 0.000 0.274 117 S C -3.274 171.396 174.600 0.116 0.000 1.157 117 S CA -1.454 56.894 58.200 0.247 0.000 0.826 117 S CB 0.733 64.105 63.200 0.285 0.000 1.139 117 S HN 0.595 nan 8.310 nan 0.000 0.474 118 P HA 0.235 nan 4.420 nan 0.000 0.270 118 P C 0.672 177.909 177.300 -0.106 0.000 1.227 118 P CA -0.225 62.889 63.100 0.023 0.000 0.788 118 P CB 0.308 32.047 31.700 0.066 0.000 0.926 119 E N 0.819 120.957 120.200 -0.102 0.000 2.153 119 E HA -0.219 4.127 4.350 -0.007 0.000 0.194 119 E C 0.311 176.666 176.600 -0.407 0.000 0.988 119 E CA 1.341 57.627 56.400 -0.190 0.000 0.811 119 E CB -0.060 29.589 29.700 -0.085 0.000 0.746 119 E HN 0.466 nan 8.360 nan 0.000 0.466 120 D N -2.031 118.208 120.400 -0.269 0.000 2.501 120 D HA -0.006 4.630 4.640 -0.007 0.000 0.226 120 D C -0.156 176.142 176.300 -0.002 0.000 1.198 120 D CA -0.436 53.449 54.000 -0.192 0.000 0.830 120 D CB -0.425 40.413 40.800 0.062 0.000 1.014 120 D HN 0.360 nan 8.370 nan 0.000 0.496 121 Y N -1.529 118.846 120.300 0.126 0.000 3.021 121 Y HA -0.316 4.229 4.550 -0.008 0.000 0.469 121 Y C 0.194 176.049 175.900 -0.074 0.000 1.266 121 Y CA 0.815 58.913 58.100 -0.004 0.000 2.486 121 Y CB -1.831 36.538 38.460 -0.152 0.000 0.892 121 Y HN 0.032 nan 8.280 nan 0.000 0.506 122 F N 1.960 122.063 119.950 0.255 0.000 2.410 122 F HA 0.468 4.990 4.527 -0.009 0.000 0.348 122 F C 0.340 176.247 175.800 0.178 0.000 1.106 122 F CA -0.677 57.455 58.000 0.221 0.000 1.163 122 F CB 0.554 39.665 39.000 0.184 0.000 1.129 122 F HN -0.252 nan 8.300 nan 0.000 0.516 123 L N 2.931 124.334 121.223 0.301 0.000 2.399 123 L HA 0.342 4.678 4.340 -0.007 0.000 0.265 123 L C -0.232 176.913 176.870 0.459 0.000 1.089 123 L CA -0.620 54.410 54.840 0.318 0.000 0.802 123 L CB 0.598 42.815 42.059 0.264 0.000 1.180 123 L HN 0.428 nan 8.230 nan 0.000 0.454 124 D N 1.400 122.041 120.400 0.401 0.000 2.233 124 D HA 0.351 4.986 4.640 -0.007 0.000 0.240 124 D C 0.021 176.457 176.300 0.227 0.000 1.074 124 D CA -0.220 53.969 54.000 0.314 0.000 0.838 124 D CB 2.024 42.951 40.800 0.211 0.000 1.124 124 D HN 0.319 nan 8.370 nan 0.000 0.475 125 I N 2.542 123.089 120.570 -0.038 0.000 2.662 125 I HA 0.359 4.524 4.170 -0.007 0.000 0.291 125 I C -0.779 175.276 176.117 -0.104 0.000 1.046 125 I CA -0.358 60.603 61.300 -0.565 0.000 1.361 125 I CB 0.326 37.866 38.000 -0.767 0.000 1.429 125 I HN 0.295 nan 8.210 nan 0.000 0.558 126 F N 4.772 124.592 119.950 -0.217 0.000 2.654 126 F HA 0.563 5.088 4.527 -0.004 0.000 0.308 126 F C -1.371 174.408 175.800 -0.035 0.000 1.108 126 F CA -1.230 56.717 58.000 -0.088 0.000 0.957 126 F CB 0.739 39.711 39.000 -0.047 0.000 1.309 126 F HN 0.152 nan 8.300 nan 0.000 0.446 127 K N 1.085 121.568 120.400 0.138 0.000 2.090 127 K HA 0.683 4.999 4.320 -0.007 0.000 0.250 127 K C -0.260 176.485 176.600 0.242 0.000 1.004 127 K CA -0.288 56.045 56.287 0.078 0.000 0.919 127 K CB 1.868 34.395 32.500 0.044 0.000 1.045 127 K HN 0.996 nan 8.250 nan 0.000 0.471 128 T N -2.588 112.073 114.554 0.179 0.000 2.804 128 T HA 0.416 4.762 4.350 -0.007 0.000 0.290 128 T C -0.214 174.533 174.700 0.078 0.000 1.099 128 T CA -1.188 61.019 62.100 0.177 0.000 1.011 128 T CB 1.151 70.166 68.868 0.244 0.000 1.291 128 T HN 0.646 nan 8.240 nan 0.000 0.523 129 R N 0.757 121.286 120.500 0.048 0.000 2.811 129 R HA 0.229 4.565 4.340 -0.007 0.000 0.265 129 R C -0.972 175.325 176.300 -0.005 0.000 1.026 129 R CA -0.481 55.626 56.100 0.011 0.000 1.142 129 R CB -0.467 29.834 30.300 0.001 0.000 1.027 129 R HN 0.525 nan 8.270 nan 0.000 0.465 130 D N 1.161 121.545 120.400 -0.028 0.000 2.472 130 D HA -0.074 4.562 4.640 -0.007 0.000 0.237 130 D C 1.020 177.276 176.300 -0.072 0.000 1.141 130 D CA -0.209 53.760 54.000 -0.053 0.000 0.875 130 D CB 0.655 41.425 40.800 -0.049 0.000 1.192 130 D HN 0.450 nan 8.370 nan 0.000 0.450 131 L N 2.613 123.770 121.223 -0.111 0.000 2.017 131 L HA 0.024 4.360 4.340 -0.007 0.000 0.208 131 L C 0.291 177.099 176.870 -0.104 0.000 1.073 131 L CA 1.801 56.547 54.840 -0.157 0.000 0.745 131 L CB -0.072 41.861 42.059 -0.210 0.000 0.894 131 L HN 0.359 nan 8.230 nan 0.000 0.432 132 L N -0.612 120.566 121.223 -0.076 0.000 2.350 132 L HA 0.448 4.784 4.340 -0.007 0.000 0.260 132 L C -2.372 174.472 176.870 -0.043 0.000 1.015 132 L CA -2.102 52.708 54.840 -0.049 0.000 0.821 132 L CB 1.890 43.925 42.059 -0.039 0.000 1.370 132 L HN -0.171 nan 8.230 nan 0.000 0.416 133 P HA 0.100 nan 4.420 nan 0.000 0.271 133 P C 0.594 177.876 177.300 -0.031 0.000 1.220 133 P CA 0.692 63.775 63.100 -0.029 0.000 0.768 133 P CB 1.178 32.866 31.700 -0.020 0.000 0.848 134 G N 2.963 111.743 108.800 -0.033 0.000 2.268 134 G HA2 -0.296 3.660 3.960 -0.007 0.000 0.240 134 G HA3 -0.296 3.660 3.960 -0.007 0.000 0.240 134 G C 0.199 175.071 174.900 -0.048 0.000 1.010 134 G CA 0.209 45.287 45.100 -0.035 0.000 0.618 134 G HN 0.595 nan 8.290 nan 0.000 0.516 135 M N 2.618 122.183 119.600 -0.058 0.000 2.365 135 M HA 0.441 4.917 4.480 -0.007 0.000 0.350 135 M C 0.071 176.315 176.300 -0.094 0.000 1.274 135 M CA -0.249 55.004 55.300 -0.078 0.000 1.252 135 M CB 0.059 32.611 32.600 -0.081 0.000 1.297 135 M HN 0.271 nan 8.290 nan 0.000 0.438 136 E N 2.959 123.104 120.200 -0.092 0.000 2.360 136 E HA 0.328 4.674 4.350 -0.007 0.000 0.269 136 E C -0.607 175.900 176.600 -0.156 0.000 1.022 136 E CA -0.360 55.978 56.400 -0.102 0.000 0.887 136 E CB 1.032 30.682 29.700 -0.082 0.000 0.990 136 E HN 0.555 nan 8.360 nan 0.000 0.426 137 V N -0.250 119.549 119.914 -0.192 0.000 2.962 137 V HA 0.733 4.848 4.120 -0.007 0.000 0.313 137 V C -0.245 175.626 176.094 -0.372 0.000 1.099 137 V CA -0.754 61.335 62.300 -0.352 0.000 0.971 137 V CB 2.170 33.692 31.823 -0.501 0.000 1.028 137 V HN 0.592 nan 8.190 nan 0.000 0.430 138 T N 2.151 116.383 114.554 -0.538 0.000 2.903 138 T HA 0.831 5.177 4.350 -0.007 0.000 0.299 138 T C -1.647 172.599 174.700 -0.757 0.000 1.093 138 T CA -0.170 61.633 62.100 -0.494 0.000 1.002 138 T CB 1.319 69.987 68.868 -0.332 0.000 1.127 138 T HN 0.591 nan 8.240 nan 0.000 0.488 139 F N 1.511 120.998 119.950 -0.773 0.000 2.599 139 F HA 0.729 5.256 4.527 -0.001 0.000 0.311 139 F C -0.869 174.406 175.800 -0.875 0.000 1.076 139 F CA -0.960 56.598 58.000 -0.736 0.000 0.937 139 F CB 1.691 40.127 39.000 -0.941 0.000 1.282 139 F HN 0.452 nan 8.300 nan 0.000 0.460 140 F N 1.240 121.145 119.950 -0.075 0.000 2.522 140 F HA 0.807 5.329 4.527 -0.008 0.000 0.324 140 F C -0.633 175.202 175.800 0.057 0.000 1.077 140 F CA -1.195 56.809 58.000 0.008 0.000 0.944 140 F CB 1.917 40.913 39.000 -0.008 0.000 1.175 140 F HN 0.009 nan 8.300 nan 0.000 0.468 141 V N 1.194 121.286 119.914 0.297 0.000 2.760 141 V HA 0.637 4.753 4.120 -0.007 0.000 0.309 141 V C -0.823 175.310 176.094 0.064 0.000 1.077 141 V CA -0.666 61.722 62.300 0.148 0.000 0.910 141 V CB 1.863 33.791 31.823 0.175 0.000 1.008 141 V HN 0.731 nan 8.190 nan 0.000 0.424 142 E N 1.398 121.550 120.200 -0.080 0.000 2.431 142 E HA 0.439 4.785 4.350 -0.007 0.000 0.268 142 E C 0.212 176.755 176.600 -0.094 0.000 0.953 142 E CA -0.493 55.857 56.400 -0.084 0.000 0.810 142 E CB 1.701 31.306 29.700 -0.159 0.000 1.369 142 E HN 0.540 nan 8.360 nan 0.000 0.440 143 D N 0.298 120.730 120.400 0.054 0.000 2.149 143 D HA -0.138 4.497 4.640 -0.007 0.000 0.198 143 D C 1.059 177.448 176.300 0.147 0.000 0.990 143 D CA 1.508 55.581 54.000 0.122 0.000 0.839 143 D CB -0.043 40.886 40.800 0.216 0.000 0.948 143 D HN 0.593 nan 8.370 nan 0.000 0.460 144 W N 0.020 121.380 121.300 0.099 0.000 3.127 144 W HA 0.486 5.143 4.660 -0.004 0.000 0.344 144 W C -0.218 176.421 176.519 0.200 0.000 1.151 144 W CA -0.304 57.122 57.345 0.136 0.000 1.765 144 W CB -0.135 29.411 29.460 0.143 0.000 1.085 144 W HN -0.253 nan 8.180 nan 0.000 0.596 145 V N 1.638 121.229 119.914 -0.539 0.000 2.851 145 V HA 0.437 4.552 4.120 -0.007 0.000 0.307 145 V C -1.298 174.570 176.094 -0.377 0.000 1.129 145 V CA -0.582 61.359 62.300 -0.597 0.000 0.932 145 V CB 2.491 33.644 31.823 -1.117 0.000 1.024 145 V HN 0.094 nan 8.190 nan 0.000 0.426 146 E N 5.529 125.596 120.200 -0.222 0.000 2.187 146 E HA 0.612 4.958 4.350 -0.007 0.000 0.268 146 E C -1.420 175.220 176.600 0.066 0.000 0.896 146 E CA -0.731 55.669 56.400 0.001 0.000 0.766 146 E CB 1.841 31.603 29.700 0.103 0.000 1.142 146 E HN 0.726 nan 8.360 nan 0.000 0.408 147 I N 5.170 125.813 120.570 0.120 0.000 2.355 147 I HA 0.306 4.472 4.170 -0.007 0.000 0.288 147 I C -0.259 175.936 176.117 0.130 0.000 0.999 147 I CA -0.511 60.837 61.300 0.079 0.000 1.163 147 I CB 1.420 39.468 38.000 0.081 0.000 1.316 147 I HN 0.508 nan 8.210 nan 0.000 0.454 148 M N 7.496 127.114 119.600 0.031 0.000 2.125 148 M HA 0.457 4.932 4.480 -0.007 0.000 0.321 148 M C -1.688 174.465 176.300 -0.245 0.000 0.983 148 M CA -0.830 54.309 55.300 -0.269 0.000 0.934 148 M CB 1.106 33.674 32.600 -0.054 0.000 1.542 148 M HN 0.360 nan 8.290 nan 0.000 0.424 149 L N 4.831 125.863 121.223 -0.318 0.000 2.265 149 L HA 0.702 5.037 4.340 -0.007 0.000 0.288 149 L C -0.167 176.558 176.870 -0.242 0.000 1.058 149 L CA 0.086 54.809 54.840 -0.195 0.000 0.809 149 L CB 1.332 43.312 42.059 -0.132 0.000 1.179 149 L HN 0.739 nan 8.230 nan 0.000 0.429 150 A N 3.758 126.478 122.820 -0.166 0.000 2.355 150 A HA 0.765 5.081 4.320 -0.007 0.000 0.317 150 A C -0.551 176.955 177.584 -0.130 0.000 1.094 150 A CA -0.773 51.164 52.037 -0.166 0.000 0.764 150 A CB 0.908 19.825 19.000 -0.138 0.000 1.230 150 A HN 0.611 nan 8.150 nan 0.000 0.448 151 K N 2.193 122.520 120.400 -0.123 0.000 2.293 151 K HA 0.526 4.841 4.320 -0.007 0.000 0.267 151 K C -1.116 175.416 176.600 -0.113 0.000 1.010 151 K CA 0.013 56.241 56.287 -0.098 0.000 0.875 151 K CB 1.409 33.864 32.500 -0.075 0.000 1.106 151 K HN 0.641 nan 8.250 nan 0.000 0.450 152 I N 5.876 126.360 120.570 -0.144 0.000 2.304 152 I HA 0.228 4.393 4.170 -0.007 0.000 0.291 152 I C -2.139 173.925 176.117 -0.088 0.000 1.018 152 I CA -2.585 58.626 61.300 -0.149 0.000 1.260 152 I CB 1.078 38.917 38.000 -0.269 0.000 1.390 152 I HN 0.274 nan 8.210 nan 0.000 0.475 153 P HA 0.037 nan 4.420 nan 0.000 0.268 153 P C 0.424 177.713 177.300 -0.018 0.000 1.208 153 P CA -0.051 63.029 63.100 -0.032 0.000 0.777 153 P CB 0.559 32.243 31.700 -0.027 0.000 0.875 154 G N 1.248 110.047 108.800 -0.002 0.000 2.583 154 G HA2 0.028 3.983 3.960 -0.007 0.000 0.275 154 G HA3 0.028 3.983 3.960 -0.007 0.000 0.275 154 G C 0.046 174.950 174.900 0.006 0.000 1.342 154 G CA -0.440 44.667 45.100 0.011 0.000 1.030 154 G HN 0.669 nan 8.290 nan 0.000 0.520 155 N N -1.023 117.684 118.700 0.011 0.000 2.735 155 N HA -0.206 4.530 4.740 -0.007 0.000 0.248 155 N C 1.138 176.652 175.510 0.007 0.000 1.083 155 N CA 2.043 55.098 53.050 0.008 0.000 0.703 155 N CB -1.310 37.180 38.487 0.004 0.000 1.005 155 N HN 1.989 nan 8.380 nan 0.000 0.550 156 G N -2.037 106.769 108.800 0.010 0.000 2.134 156 G HA2 -0.122 3.833 3.960 -0.007 0.000 0.209 156 G HA3 -0.122 3.833 3.960 -0.007 0.000 0.209 156 G C 0.494 175.397 174.900 0.005 0.000 0.993 156 G CA 0.428 45.535 45.100 0.010 0.000 0.669 156 G HN 0.891 nan 8.290 nan 0.000 0.519 157 G N -0.163 108.635 108.800 -0.003 0.000 2.265 157 G HA2 0.423 4.378 3.960 -0.007 0.000 0.240 157 G HA3 0.423 4.378 3.960 -0.007 0.000 0.240 157 G C -0.057 174.834 174.900 -0.015 0.000 1.270 157 G CA 0.999 46.088 45.100 -0.018 0.000 0.901 157 G HN 0.846 nan 8.290 nan 0.000 0.507 158 E N 1.364 121.558 120.200 -0.011 0.000 2.321 158 E HA 0.411 4.756 4.350 -0.007 0.000 0.278 158 E C -1.044 175.570 176.600 0.022 0.000 0.902 158 E CA -1.021 55.386 56.400 0.013 0.000 0.758 158 E CB 1.524 31.241 29.700 0.028 0.000 1.213 158 E HN 0.368 nan 8.360 nan 0.000 0.426 159 M N 5.533 125.165 119.600 0.053 0.000 2.061 159 M HA 0.457 4.933 4.480 -0.007 0.000 0.346 159 M C -2.643 173.752 176.300 0.158 0.000 1.112 159 M CA -2.388 52.972 55.300 0.101 0.000 1.021 159 M CB 0.980 33.668 32.600 0.147 0.000 1.530 159 M HN 0.230 nan 8.290 nan 0.000 0.437 160 P HA 0.023 nan 4.420 nan 0.000 0.269 160 P C -1.031 176.453 177.300 0.307 0.000 1.217 160 P CA 0.086 63.292 63.100 0.178 0.000 0.783 160 P CB 0.245 32.015 31.700 0.117 0.000 0.898 161 F N 4.000 123.991 119.950 0.068 0.000 2.495 161 F HA 0.210 4.731 4.527 -0.010 0.000 0.365 161 F C 1.099 176.892 175.800 -0.011 0.000 1.090 161 F CA 0.754 58.741 58.000 -0.022 0.000 1.235 161 F CB 0.235 39.212 39.000 -0.038 0.000 1.119 161 F HN 0.438 nan 8.300 nan 0.000 0.562 162 H N 3.174 121.856 119.070 -0.648 0.000 2.902 162 H HA 0.479 5.030 4.556 -0.009 0.000 0.297 162 H C -1.979 172.911 175.328 -0.729 0.000 1.406 162 H CA -1.344 54.403 56.048 -0.501 0.000 1.134 162 H CB 1.493 31.089 29.762 -0.277 0.000 1.833 162 H HN 0.593 nan 8.280 nan 0.000 0.527 163 K N -0.019 120.138 120.400 -0.405 0.000 2.509 163 K HA 0.644 4.960 4.320 -0.007 0.000 0.266 163 K C -1.582 174.906 176.600 -0.187 0.000 0.987 163 K CA -0.866 55.131 56.287 -0.483 0.000 0.868 163 K CB 2.712 35.028 32.500 -0.307 0.000 1.421 163 K HN 0.918 nan 8.250 nan 0.000 0.444 164 H N -2.052 117.086 119.070 0.114 0.000 3.014 164 H HA 0.375 4.926 4.556 -0.009 0.000 0.337 164 H C -0.194 175.201 175.328 0.111 0.000 1.320 164 H CA -1.266 54.852 56.048 0.117 0.000 1.128 164 H CB 1.277 31.134 29.762 0.159 0.000 1.862 164 H HN 0.659 nan 8.280 nan 0.000 0.536 165 R N 0.120 120.781 120.500 0.269 0.000 2.189 165 R HA 0.009 4.345 4.340 -0.007 0.000 0.223 165 R C -0.639 175.811 176.300 0.250 0.000 1.092 165 R CA 0.544 56.761 56.100 0.195 0.000 0.989 165 R CB -0.276 30.095 30.300 0.118 0.000 0.876 165 R HN 0.680 nan 8.270 nan 0.000 0.457 166 N N 1.664 120.544 118.700 0.299 0.000 2.492 166 N HA -0.063 4.673 4.740 -0.007 0.000 0.262 166 N C -0.469 175.272 175.510 0.386 0.000 1.202 166 N CA 0.168 53.378 53.050 0.268 0.000 0.926 166 N CB 0.686 39.255 38.487 0.136 0.000 1.078 166 N HN 0.173 nan 8.380 nan 0.000 0.454 167 E N 1.299 121.693 120.200 0.323 0.000 2.383 167 E HA -0.004 4.341 4.350 -0.007 0.000 0.264 167 E C -0.776 175.991 176.600 0.278 0.000 1.050 167 E CA -0.243 56.343 56.400 0.310 0.000 0.896 167 E CB 0.613 30.502 29.700 0.315 0.000 0.982 167 E HN 0.514 nan 8.360 nan 0.000 0.424 168 Q N 4.146 124.032 119.800 0.142 0.000 2.263 168 Q HA 0.403 4.738 4.340 -0.007 0.000 0.262 168 Q C -1.657 174.250 176.000 -0.154 0.000 0.984 168 Q CA -0.514 55.218 55.803 -0.119 0.000 0.813 168 Q CB 1.077 29.719 28.738 -0.159 0.000 1.299 168 Q HN 0.607 nan 8.270 nan 0.000 0.428 169 I N 2.192 122.555 120.570 -0.345 0.000 2.689 169 I HA 0.858 5.024 4.170 -0.007 0.000 0.299 169 I C 0.161 175.640 176.117 -1.064 0.000 1.059 169 I CA -0.835 60.020 61.300 -0.742 0.000 1.055 169 I CB 2.504 40.221 38.000 -0.471 0.000 1.243 169 I HN 0.753 nan 8.210 nan 0.000 0.425 170 G N 4.267 112.011 108.800 -1.759 0.000 2.606 170 G HA2 0.746 4.702 3.960 -0.007 0.000 0.300 170 G HA3 0.746 4.702 3.960 -0.007 0.000 0.300 170 G C -2.125 172.381 174.900 -0.657 0.000 1.360 170 G CA -0.488 44.014 45.100 -0.996 0.000 0.783 170 G HN 0.590 nan 8.290 nan 0.000 0.484 171 I N -0.524 119.919 120.570 -0.212 0.000 2.680 171 I HA 0.459 4.625 4.170 -0.007 0.000 0.291 171 I C -0.456 175.663 176.117 0.005 0.000 1.244 171 I CA -0.781 60.449 61.300 -0.116 0.000 1.042 171 I CB 1.609 39.485 38.000 -0.205 0.000 1.277 171 I HN 0.800 nan 8.210 nan 0.000 0.423 172 C N 7.989 127.318 119.300 0.048 0.000 2.629 172 C HA 0.449 4.905 4.460 -0.007 0.000 0.410 172 C C 1.206 176.144 174.990 -0.087 0.000 1.339 172 C CA -0.302 58.783 59.018 0.112 0.000 1.810 172 C CB -1.195 26.568 27.740 0.039 0.000 2.549 172 C HN 0.650 nan 8.230 nan 0.000 0.589 173 I N 4.519 125.089 120.570 0.000 0.000 3.569 173 I HA 0.578 4.744 4.170 -0.007 0.000 0.334 173 I C 0.520 176.840 176.117 0.338 0.000 1.570 173 I CA -0.027 61.242 61.300 -0.053 0.000 1.082 173 I CB -0.406 37.573 38.000 -0.036 0.000 1.323 173 I HN 0.702 nan 8.210 nan 0.000 0.489 174 G N 0.212 109.215 108.800 0.338 0.000 2.947 174 G HA2 0.517 4.472 3.960 -0.007 0.000 0.293 174 G HA3 0.517 4.472 3.960 -0.007 0.000 0.293 174 G C 0.390 175.450 174.900 0.266 0.000 1.243 174 G CA -0.110 45.163 45.100 0.288 0.000 0.802 174 G HN 0.070 nan 8.290 nan 0.000 0.560 175 G N -0.640 108.268 108.800 0.180 0.000 2.701 175 G HA2 0.405 4.360 3.960 -0.007 0.000 0.215 175 G HA3 0.405 4.360 3.960 -0.007 0.000 0.215 175 G C 0.843 175.831 174.900 0.147 0.000 1.297 175 G CA 1.670 46.856 45.100 0.142 0.000 0.807 175 G HN 1.947 nan 8.290 nan 0.000 0.608 176 G N -2.609 106.304 108.800 0.187 0.000 2.377 176 G HA2 0.620 4.575 3.960 -0.007 0.000 0.297 176 G HA3 0.620 4.575 3.960 -0.007 0.000 0.297 176 G C -1.371 173.676 174.900 0.245 0.000 1.547 176 G CA -0.165 45.008 45.100 0.122 0.000 0.833 176 G HN 1.258 nan 8.290 nan 0.000 0.583 177 Y N -1.755 118.557 120.300 0.020 0.000 2.741 177 Y HA 0.690 5.238 4.550 -0.004 0.000 0.339 177 Y C -1.450 174.450 175.900 -0.001 0.000 1.226 177 Y CA -1.671 56.437 58.100 0.013 0.000 1.072 177 Y CB 0.538 39.011 38.460 0.023 0.000 1.331 177 Y HN 0.415 nan 8.280 nan 0.000 0.453 178 D N 2.111 122.588 120.400 0.127 0.000 2.308 178 D HA 0.413 5.048 4.640 -0.007 0.000 0.251 178 D C -0.839 175.540 176.300 0.132 0.000 1.127 178 D CA 0.151 54.168 54.000 0.029 0.000 0.876 178 D CB 1.446 42.270 40.800 0.039 0.000 1.176 178 D HN 0.741 nan 8.370 nan 0.000 0.446 179 M N 1.852 121.471 119.600 0.031 0.000 2.465 179 M HA 0.400 4.876 4.480 -0.007 0.000 0.316 179 M C -0.844 175.591 176.300 0.226 0.000 1.121 179 M CA -0.442 54.967 55.300 0.182 0.000 0.934 179 M CB 2.045 34.783 32.600 0.229 0.000 1.692 179 M HN 0.271 nan 8.290 nan 0.000 0.444 180 T N 3.326 118.046 114.554 0.276 0.000 2.861 180 T HA 0.746 5.092 4.350 -0.007 0.000 0.287 180 T C -1.625 173.277 174.700 0.335 0.000 1.003 180 T CA -0.604 61.690 62.100 0.324 0.000 0.977 180 T CB 1.154 70.119 68.868 0.161 0.000 0.996 180 T HN 0.503 nan 8.240 nan 0.000 0.448 181 V N 5.814 125.890 119.914 0.269 0.000 2.407 181 V HA 0.486 4.601 4.120 -0.007 0.000 0.291 181 V C 0.594 176.600 176.094 -0.147 0.000 1.018 181 V CA -0.604 61.632 62.300 -0.107 0.000 0.842 181 V CB 0.955 32.435 31.823 -0.572 0.000 0.996 181 V HN 1.117 nan 8.190 nan 0.000 0.426 182 E N 3.601 123.780 120.200 -0.034 0.000 3.287 182 E HA -0.304 4.041 4.350 -0.007 0.000 0.405 182 E C 1.535 178.261 176.600 0.210 0.000 1.541 182 E CA 1.972 58.431 56.400 0.098 0.000 1.405 182 E CB -1.175 28.495 29.700 -0.050 0.000 1.576 182 E HN 0.993 nan 8.360 nan 0.000 0.474 183 G N 0.120 109.041 108.800 0.202 0.000 3.181 183 G HA2 0.240 4.196 3.960 -0.007 0.000 0.219 183 G HA3 0.240 4.196 3.960 -0.007 0.000 0.219 183 G C 0.192 175.198 174.900 0.177 0.000 1.182 183 G CA 0.564 45.763 45.100 0.165 0.000 0.791 183 G HN 0.353 nan 8.290 nan 0.000 0.537 184 C N 1.041 120.494 119.300 0.255 0.000 2.364 184 C HA 0.738 5.193 4.460 -0.007 0.000 0.324 184 C C -0.084 175.074 174.990 0.279 0.000 1.234 184 C CA -0.369 58.827 59.018 0.297 0.000 1.417 184 C CB 0.619 28.690 27.740 0.552 0.000 2.101 184 C HN 0.131 nan 8.230 nan 0.000 0.466 185 T N 4.843 119.454 114.554 0.097 0.000 2.797 185 T HA 0.622 4.968 4.350 -0.007 0.000 0.279 185 T C -0.624 173.955 174.700 -0.202 0.000 0.991 185 T CA -0.305 61.790 62.100 -0.009 0.000 0.979 185 T CB 1.494 70.347 68.868 -0.024 0.000 0.943 185 T HN 0.568 nan 8.240 nan 0.000 0.444 186 V N 2.646 122.284 119.914 -0.460 0.000 2.735 186 V HA 0.450 4.565 4.120 -0.007 0.000 0.310 186 V C -0.315 175.542 176.094 -0.395 0.000 1.061 186 V CA -0.920 61.026 62.300 -0.589 0.000 0.913 186 V CB 2.118 33.164 31.823 -1.294 0.000 1.005 186 V HN 0.769 nan 8.190 nan 0.000 0.428 187 E N 5.144 125.179 120.200 -0.274 0.000 2.003 187 E HA 0.234 4.579 4.350 -0.007 0.000 0.279 187 E C -0.248 176.201 176.600 -0.252 0.000 1.132 187 E CA -0.367 55.907 56.400 -0.210 0.000 0.888 187 E CB 0.283 29.906 29.700 -0.129 0.000 1.056 187 E HN 0.391 nan 8.360 nan 0.000 0.399 188 M N 3.492 122.877 119.600 -0.359 0.000 2.239 188 M HA 0.169 4.644 4.480 -0.007 0.000 0.348 188 M C 0.262 176.421 176.300 -0.235 0.000 1.239 188 M CA 0.544 55.614 55.300 -0.383 0.000 1.114 188 M CB 0.059 32.179 32.600 -0.800 0.000 1.641 188 M HN 0.314 nan 8.290 nan 0.000 0.453 189 K N 1.086 121.411 120.400 -0.125 0.000 2.350 189 K HA 0.465 4.780 4.320 -0.007 0.000 0.241 189 K C -0.829 175.799 176.600 0.047 0.000 0.994 189 K CA -0.850 55.427 56.287 -0.017 0.000 0.839 189 K CB 1.811 34.308 32.500 -0.006 0.000 1.244 189 K HN 0.418 nan 8.250 nan 0.000 0.443 190 F N 1.239 121.179 119.950 -0.016 0.000 2.548 190 F HA -0.011 4.508 4.527 -0.014 0.000 0.403 190 F C 1.221 177.016 175.800 -0.009 0.000 1.004 190 F CA 2.282 60.286 58.000 0.007 0.000 1.177 190 F CB -0.042 38.973 39.000 0.025 0.000 0.974 190 F HN 0.825 nan 8.300 nan 0.000 0.541 191 G N 2.868 111.340 108.800 -0.548 0.000 2.234 191 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.235 191 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.235 191 G C 0.384 175.186 174.900 -0.164 0.000 0.997 191 G CA 0.031 44.909 45.100 -0.370 0.000 0.623 191 G HN 0.828 nan 8.290 nan 0.000 0.514 192 T N 1.962 116.457 114.554 -0.098 0.000 2.834 192 T HA 0.572 4.917 4.350 -0.007 0.000 0.298 192 T C 0.558 175.286 174.700 0.046 0.000 0.966 192 T CA 0.773 62.872 62.100 -0.002 0.000 1.141 192 T CB 1.480 70.345 68.868 -0.005 0.000 0.905 192 T HN 1.329 nan 8.240 nan 0.000 0.535 193 A N 3.554 126.435 122.820 0.102 0.000 2.325 193 A HA 0.789 5.104 4.320 -0.007 0.000 0.333 193 A C -0.850 176.819 177.584 0.141 0.000 1.155 193 A CA -0.895 51.140 52.037 -0.003 0.000 0.814 193 A CB 0.674 19.654 19.000 -0.033 0.000 1.206 193 A HN 0.885 nan 8.150 nan 0.000 0.482 194 Y N -1.425 118.790 120.300 -0.142 0.000 2.536 194 Y HA 0.826 5.370 4.550 -0.010 0.000 0.347 194 Y C -1.602 174.046 175.900 -0.421 0.000 1.000 194 Y CA -2.177 55.809 58.100 -0.189 0.000 1.051 194 Y CB 1.262 39.573 38.460 -0.248 0.000 1.259 194 Y HN 0.397 nan 8.280 nan 0.000 0.468 195 F N 1.871 121.775 119.950 -0.077 0.000 2.539 195 F HA 0.567 5.092 4.527 -0.004 0.000 0.328 195 F C -0.962 174.847 175.800 0.015 0.000 1.148 195 F CA -0.784 57.175 58.000 -0.068 0.000 0.940 195 F CB 1.689 40.661 39.000 -0.047 0.000 1.194 195 F HN 0.635 nan 8.300 nan 0.000 0.438 196 C N 3.197 122.579 119.300 0.136 0.000 2.298 196 C HA 0.446 4.901 4.460 -0.007 0.000 0.323 196 C C 0.294 175.340 174.990 0.093 0.000 1.284 196 C CA -0.967 58.070 59.018 0.031 0.000 1.577 196 C CB 0.388 28.017 27.740 -0.186 0.000 2.249 196 C HN 0.640 nan 8.230 nan 0.000 0.497 197 E N 2.711 122.979 120.200 0.113 0.000 2.392 197 E HA 0.213 4.559 4.350 -0.007 0.000 0.256 197 E C -2.202 174.460 176.600 0.104 0.000 1.145 197 E CA -1.602 54.868 56.400 0.117 0.000 0.929 197 E CB 0.150 29.915 29.700 0.110 0.000 0.998 197 E HN 0.371 nan 8.360 nan 0.000 0.442 198 P HA -0.066 nan 4.420 nan 0.000 0.261 198 P C -0.252 177.094 177.300 0.077 0.000 1.165 198 P CA 0.783 63.962 63.100 0.132 0.000 0.759 198 P CB 0.316 32.087 31.700 0.118 0.000 0.772 199 R N -0.498 120.035 120.500 0.055 0.000 3.922 199 R HA -0.201 4.135 4.340 -0.007 0.000 0.447 199 R C -0.075 176.184 176.300 -0.069 0.000 1.035 199 R CA 1.141 57.234 56.100 -0.011 0.000 1.289 199 R CB -2.152 28.156 30.300 0.013 0.000 1.906 199 R HN 0.603 nan 8.270 nan 0.000 0.540 200 E N 1.600 121.760 120.200 -0.067 0.000 2.289 200 E HA 0.081 4.427 4.350 -0.007 0.000 0.278 200 E C -0.384 176.084 176.600 -0.219 0.000 1.032 200 E CA -0.377 55.949 56.400 -0.124 0.000 0.854 200 E CB 0.603 30.228 29.700 -0.126 0.000 1.046 200 E HN 0.077 nan 8.360 nan 0.000 0.409 201 D N 3.201 123.390 120.400 -0.351 0.000 2.372 201 D HA 0.094 4.729 4.640 -0.007 0.000 0.243 201 D C 0.006 175.834 176.300 -0.787 0.000 1.121 201 D CA 0.472 54.008 54.000 -0.774 0.000 0.898 201 D CB 0.688 40.902 40.800 -0.977 0.000 1.202 201 D HN 0.527 nan 8.370 nan 0.000 0.428 202 H N -1.473 116.928 119.070 -1.115 0.000 3.014 202 H HA 0.686 5.236 4.556 -0.009 0.000 0.337 202 H C -0.640 174.466 175.328 -0.370 0.000 1.320 202 H CA -1.076 54.635 56.048 -0.563 0.000 1.128 202 H CB 1.477 30.967 29.762 -0.454 0.000 1.862 202 H HN 0.571 nan 8.280 nan 0.000 0.536 203 G N -0.711 108.199 108.800 0.183 0.000 2.488 203 G HA2 0.678 4.634 3.960 -0.007 0.000 0.301 203 G HA3 0.678 4.634 3.960 -0.007 0.000 0.301 203 G C -1.979 173.057 174.900 0.226 0.000 1.339 203 G CA -0.257 44.984 45.100 0.234 0.000 0.803 203 G HN 0.987 nan 8.290 nan 0.000 0.482 204 A N -0.852 122.082 122.820 0.189 0.000 2.604 204 A HA 0.830 5.145 4.320 -0.007 0.000 0.295 204 A C -1.702 175.961 177.584 0.131 0.000 1.067 204 A CA -0.403 51.747 52.037 0.188 0.000 0.683 204 A CB 1.608 20.703 19.000 0.159 0.000 1.281 204 A HN 1.789 nan 8.150 nan 0.000 0.407 205 I N 1.372 122.031 120.570 0.149 0.000 2.610 205 I HA 0.384 4.550 4.170 -0.007 0.000 0.289 205 I C -1.391 174.801 176.117 0.124 0.000 1.163 205 I CA -0.523 60.833 61.300 0.092 0.000 1.044 205 I CB 1.916 39.953 38.000 0.062 0.000 1.251 205 I HN 0.645 nan 8.210 nan 0.000 0.424 206 N N 6.218 124.964 118.700 0.077 0.000 2.558 206 N HA 0.273 5.009 4.740 -0.007 0.000 0.233 206 N C 0.283 175.829 175.510 0.060 0.000 1.038 206 N CA -0.195 52.912 53.050 0.096 0.000 0.934 206 N CB 0.694 39.204 38.487 0.039 0.000 1.175 206 N HN 0.549 nan 8.380 nan 0.000 0.512 207 R N 0.765 121.302 120.500 0.062 0.000 2.310 207 R HA 0.124 4.459 4.340 -0.007 0.000 0.202 207 R C 0.590 176.910 176.300 0.033 0.000 0.933 207 R CA -0.061 56.061 56.100 0.037 0.000 1.054 207 R CB -0.067 30.251 30.300 0.029 0.000 0.985 207 R HN 0.622 nan 8.270 nan 0.000 0.489 208 S N -0.501 115.226 115.700 0.045 0.000 2.641 208 S HA 0.110 4.575 4.470 -0.007 0.000 0.261 208 S C 0.638 175.255 174.600 0.028 0.000 1.257 208 S CA -0.621 57.601 58.200 0.037 0.000 0.983 208 S CB 0.953 64.183 63.200 0.050 0.000 0.990 208 S HN 0.063 nan 8.310 nan 0.000 0.572 209 E N 0.404 120.618 120.200 0.023 0.000 2.476 209 E HA 0.153 4.498 4.350 -0.007 0.000 0.191 209 E C 0.097 176.708 176.600 0.017 0.000 1.064 209 E CA 0.212 56.623 56.400 0.017 0.000 0.866 209 E CB -0.359 29.348 29.700 0.012 0.000 0.952 209 E HN 0.753 nan 8.360 nan 0.000 0.492 210 K N -0.002 120.413 120.400 0.025 0.000 2.480 210 K HA 0.397 4.712 4.320 -0.007 0.000 0.258 210 K C -0.437 176.180 176.600 0.027 0.000 0.990 210 K CA -1.008 55.293 56.287 0.023 0.000 0.857 210 K CB 1.556 34.071 32.500 0.025 0.000 1.384 210 K HN -0.203 nan 8.250 nan 0.000 0.446 211 E N 0.707 120.918 120.200 0.018 0.000 2.408 211 E HA 0.221 4.567 4.350 -0.007 0.000 0.259 211 E C -0.684 175.937 176.600 0.035 0.000 1.110 211 E CA -0.779 55.627 56.400 0.011 0.000 0.929 211 E CB 0.721 30.418 29.700 -0.005 0.000 0.971 211 E HN 0.626 nan 8.360 nan 0.000 0.438 212 S N 0.660 116.376 115.700 0.026 0.000 2.548 212 S HA 0.511 4.976 4.470 -0.007 0.000 0.286 212 S C -0.714 173.898 174.600 0.020 0.000 1.098 212 S CA -1.238 57.011 58.200 0.082 0.000 0.930 212 S CB 1.538 64.865 63.200 0.213 0.000 1.070 212 S HN 0.483 nan 8.310 nan 0.000 0.480 213 K N 1.122 121.568 120.400 0.077 0.000 2.166 213 K HA 0.790 5.105 4.320 -0.007 0.000 0.245 213 K C -0.636 176.009 176.600 0.076 0.000 0.967 213 K CA -0.763 55.544 56.287 0.032 0.000 0.863 213 K CB 1.882 34.407 32.500 0.042 0.000 1.107 213 K HN 0.875 nan 8.250 nan 0.000 0.436 214 S N 0.559 116.270 115.700 0.018 0.000 2.579 214 S HA 0.584 5.050 4.470 -0.007 0.000 0.272 214 S C -0.694 173.908 174.600 0.004 0.000 1.141 214 S CA -0.958 57.284 58.200 0.071 0.000 0.843 214 S CB 0.924 64.193 63.200 0.115 0.000 1.122 214 S HN 0.490 nan 8.310 nan 0.000 0.468 215 I N 2.239 122.801 120.570 -0.012 0.000 2.378 215 I HA 0.431 4.597 4.170 -0.007 0.000 0.291 215 I C -0.789 175.273 176.117 -0.092 0.000 0.992 215 I CA -0.658 60.603 61.300 -0.065 0.000 1.154 215 I CB 1.472 39.416 38.000 -0.094 0.000 1.315 215 I HN 0.603 nan 8.210 nan 0.000 0.448 216 N N 8.155 126.794 118.700 -0.102 0.000 2.346 216 N HA 0.589 5.324 4.740 -0.007 0.000 0.289 216 N C -1.082 174.232 175.510 -0.327 0.000 1.027 216 N CA -0.419 52.526 53.050 -0.176 0.000 0.864 216 N CB 2.882 41.344 38.487 -0.041 0.000 1.370 216 N HN 0.402 nan 8.380 nan 0.000 0.481 217 I N 1.975 122.222 120.570 -0.538 0.000 2.466 217 I HA 0.430 4.595 4.170 -0.007 0.000 0.289 217 I C -0.927 174.694 176.117 -0.827 0.000 1.026 217 I CA -0.701 60.262 61.300 -0.561 0.000 1.078 217 I CB 1.249 38.945 38.000 -0.507 0.000 1.249 217 I HN 0.241 nan 8.210 nan 0.000 0.429 218 F N 5.559 125.194 119.950 -0.525 0.000 2.436 218 F HA 0.543 5.063 4.527 -0.011 0.000 0.340 218 F C -0.505 174.961 175.800 -0.556 0.000 1.113 218 F CA -0.525 57.252 58.000 -0.373 0.000 1.022 218 F CB 1.247 40.131 39.000 -0.194 0.000 1.128 218 F HN 0.162 nan 8.300 nan 0.000 0.466 219 F N 4.304 124.369 119.950 0.192 0.000 2.500 219 F HA 0.442 4.965 4.527 -0.006 0.000 0.349 219 F C -2.324 173.579 175.800 0.172 0.000 1.127 219 F CA -2.391 55.725 58.000 0.194 0.000 0.998 219 F CB 1.062 40.200 39.000 0.230 0.000 1.237 219 F HN 0.211 nan 8.300 nan 0.000 0.439 220 P HA 0.313 nan 4.420 nan 0.000 0.293 220 P C -2.776 174.565 177.300 0.068 0.000 1.304 220 P CA -1.951 61.264 63.100 0.191 0.000 0.767 220 P CB 0.298 32.089 31.700 0.152 0.000 1.247 221 P HA 0.057 nan 4.420 nan 0.000 0.265 221 P C 0.746 177.912 177.300 -0.224 0.000 1.187 221 P CA 0.465 63.504 63.100 -0.101 0.000 0.766 221 P CB 0.351 31.992 31.700 -0.098 0.000 0.820 222 R N 2.172 122.377 120.500 -0.491 0.000 2.121 222 R HA 0.039 4.374 4.340 -0.007 0.000 0.206 222 R C 1.196 176.974 176.300 -0.869 0.000 1.094 222 R CA 0.858 56.478 56.100 -0.800 0.000 1.055 222 R CB -0.236 29.220 30.300 -1.407 0.000 0.964 222 R HN 0.374 nan 8.270 nan 0.000 0.473 223 Y N 0.438 120.479 120.300 -0.433 0.000 2.301 223 Y HA 0.228 4.777 4.550 -0.002 0.000 0.295 223 Y C 0.561 176.266 175.900 -0.326 0.000 1.126 223 Y CA 0.284 58.170 58.100 -0.356 0.000 1.154 223 Y CB 0.162 38.393 38.460 -0.382 0.000 1.075 223 Y HN -0.057 nan 8.280 nan 0.000 0.534 224 N N 2.295 120.858 118.700 -0.228 0.000 3.083 224 N HA 0.175 4.911 4.740 -0.007 0.000 0.260 224 N C -0.387 175.046 175.510 -0.128 0.000 1.163 224 N CA -0.044 52.901 53.050 -0.176 0.000 1.060 224 N CB 0.510 38.904 38.487 -0.155 0.000 1.345 224 N HN 0.276 nan 8.380 nan 0.000 0.515 225 R N 0.000 120.427 120.500 -0.122 0.000 2.786 225 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 225 R CA 0.000 56.044 56.100 -0.094 0.000 0.921 225 R CB 0.000 30.242 30.300 -0.097 0.000 0.687 225 R HN 0.000 nan 8.270 nan 0.000 0.535