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 2zmw_1_C DATA FIRST_RESID 2 DATA SEQUENCE VSVIKPEMKM RYYMDGSVNG HEFTIEGEGT GRPYEGHQEM TLRVTMAKGG DATA SEQUENCE PMPFAFDLVS HVXXXXHRPF TKYPEEIPDY FKQAFPEGLS WERSLEFEDG DATA SEQUENCE GSASVSAHIS LRGNTFYHKS KFTGVNFPAD GPIMQNQSVD WEPSTEKITA DATA SEQUENCE SDGVLKGDVT MYLKLEGGGN HKCQFKTTYK AAKKILKMPG SHYISHRLVR DATA SEQUENCE KTEGNITELV EDAVAHS 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.101 176.094 0.011 0.000 1.182 2 V CA 0.000 62.304 62.300 0.007 0.000 1.235 2 V CB 0.000 31.829 31.823 0.010 0.000 1.184 3 S N 0.653 116.362 115.700 0.016 0.000 2.572 3 S HA 0.689 5.159 4.470 0.001 0.000 0.274 3 S C 0.251 174.869 174.600 0.030 0.000 1.150 3 S CA -0.067 58.149 58.200 0.028 0.000 0.944 3 S CB 1.911 65.127 63.200 0.027 0.000 1.071 3 S HN 0.991 nan 8.310 nan 0.000 0.479 4 V N 2.312 122.256 119.914 0.050 0.000 2.374 4 V HA 0.245 4.366 4.120 0.001 0.000 0.241 4 V C 0.330 176.421 176.094 -0.006 0.000 1.034 4 V CA 1.119 63.444 62.300 0.041 0.000 1.037 4 V CB -0.165 31.714 31.823 0.094 0.000 0.682 4 V HN 0.719 nan 8.190 nan 0.000 0.463 5 I N 0.937 121.535 120.570 0.047 0.000 2.410 5 I HA 0.324 4.494 4.170 0.001 0.000 0.286 5 I C -0.073 176.139 176.117 0.159 0.000 1.009 5 I CA -0.356 60.948 61.300 0.007 0.000 1.111 5 I CB 1.482 39.468 38.000 -0.024 0.000 1.262 5 I HN 0.085 nan 8.210 nan 0.000 0.443 6 K N 6.204 126.659 120.400 0.092 0.000 2.098 6 K HA 0.329 4.649 4.320 0.001 0.000 0.244 6 K C -1.711 175.046 176.600 0.262 0.000 1.014 6 K CA -1.507 54.875 56.287 0.159 0.000 0.917 6 K CB 0.855 33.395 32.500 0.067 0.000 1.072 6 K HN 0.160 nan 8.250 nan 0.000 0.477 7 P HA -0.146 nan 4.420 nan 0.000 0.218 7 P C -0.398 177.031 177.300 0.215 0.000 1.146 7 P CA 1.376 64.651 63.100 0.292 0.000 0.813 7 P CB 0.316 32.110 31.700 0.157 0.000 0.778 8 E N -0.653 119.640 120.200 0.156 0.000 2.256 8 E HA 0.427 4.778 4.350 0.001 0.000 0.268 8 E C -0.975 175.699 176.600 0.124 0.000 0.877 8 E CA -0.638 55.851 56.400 0.148 0.000 0.757 8 E CB 0.796 30.561 29.700 0.110 0.000 1.183 8 E HN -0.238 nan 8.360 nan 0.000 0.418 9 M N 2.134 121.843 119.600 0.181 0.000 2.667 9 M HA 0.484 4.964 4.480 0.001 0.000 0.286 9 M C -0.843 175.558 176.300 0.168 0.000 1.270 9 M CA -0.761 54.628 55.300 0.148 0.000 0.826 9 M CB 2.063 34.784 32.600 0.203 0.000 1.743 9 M HN 0.395 nan 8.290 nan 0.000 0.460 10 K N 0.645 121.098 120.400 0.090 0.000 2.295 10 K HA 0.875 5.195 4.320 0.001 0.000 0.239 10 K C -1.314 175.311 176.600 0.041 0.000 0.991 10 K CA -0.780 55.532 56.287 0.042 0.000 0.845 10 K CB 2.126 34.614 32.500 -0.021 0.000 1.197 10 K HN 0.467 nan 8.250 nan 0.000 0.441 11 M N 1.105 120.676 119.600 -0.050 0.000 2.446 11 M HA 0.422 4.902 4.480 0.001 0.000 0.294 11 M C -0.956 175.134 176.300 -0.350 0.000 1.158 11 M CA -0.585 54.601 55.300 -0.190 0.000 0.899 11 M CB 2.169 34.616 32.600 -0.255 0.000 1.687 11 M HN 0.185 nan 8.290 nan 0.000 0.455 12 R N 1.809 122.022 120.500 -0.480 0.000 2.513 12 R HA 0.589 4.929 4.340 0.001 0.000 0.301 12 R C -1.834 174.311 176.300 -0.259 0.000 0.968 12 R CA -0.525 55.411 56.100 -0.274 0.000 0.872 12 R CB 1.561 31.736 30.300 -0.209 0.000 1.177 12 R HN 0.685 nan 8.270 nan 0.000 0.444 13 Y N 1.789 122.190 120.300 0.168 0.000 2.429 13 Y HA 0.440 4.990 4.550 0.001 0.000 0.342 13 Y C -0.490 175.572 175.900 0.270 0.000 1.004 13 Y CA -0.948 57.268 58.100 0.192 0.000 1.075 13 Y CB 1.982 40.476 38.460 0.056 0.000 1.214 13 Y HN 0.454 nan 8.280 nan 0.000 0.455 14 Y N 4.361 124.862 120.300 0.336 0.000 2.362 14 Y HA 0.576 5.126 4.550 0.001 0.000 0.326 14 Y C -1.408 174.621 175.900 0.215 0.000 1.083 14 Y CA -1.329 56.913 58.100 0.237 0.000 1.073 14 Y CB 1.588 40.162 38.460 0.190 0.000 1.211 14 Y HN 0.726 nan 8.280 nan 0.000 0.433 15 M N 6.001 125.290 119.600 -0.517 0.000 2.393 15 M HA 0.471 4.951 4.480 0.001 0.000 0.299 15 M C -2.058 173.933 176.300 -0.514 0.000 1.103 15 M CA -0.450 54.659 55.300 -0.319 0.000 0.910 15 M CB 1.643 34.194 32.600 -0.082 0.000 1.659 15 M HN 0.638 nan 8.290 nan 0.000 0.445 16 D N 3.755 123.982 120.400 -0.289 0.000 2.392 16 D HA 0.577 5.218 4.640 0.001 0.000 0.228 16 D C -0.455 175.656 176.300 -0.316 0.000 1.074 16 D CA 0.160 54.012 54.000 -0.246 0.000 0.838 16 D CB 1.931 42.704 40.800 -0.046 0.000 1.067 16 D HN 0.853 nan 8.370 nan 0.000 0.511 17 G N -0.103 108.280 108.800 -0.695 0.000 2.658 17 G HA2 0.556 4.516 3.960 0.001 0.000 0.292 17 G HA3 0.556 4.516 3.960 0.001 0.000 0.292 17 G C -1.211 173.084 174.900 -1.007 0.000 1.320 17 G CA -0.643 43.883 45.100 -0.957 0.000 0.933 17 G HN 0.271 nan 8.290 nan 0.000 0.476 18 S N -1.050 114.412 115.700 -0.395 0.000 2.566 18 S HA 0.600 5.070 4.470 0.001 0.000 0.273 18 S C -1.519 173.203 174.600 0.203 0.000 1.157 18 S CA -0.486 57.690 58.200 -0.041 0.000 0.938 18 S CB 1.624 64.806 63.200 -0.029 0.000 1.087 18 S HN 0.873 nan 8.310 nan 0.000 0.474 19 V N 5.063 125.134 119.914 0.262 0.000 2.569 19 V HA 0.508 4.628 4.120 0.001 0.000 0.301 19 V C -0.167 176.062 176.094 0.225 0.000 1.044 19 V CA -0.830 61.557 62.300 0.145 0.000 0.874 19 V CB 1.378 32.986 31.823 -0.359 0.000 1.002 19 V HN 1.042 nan 8.190 nan 0.000 0.424 20 N N 3.742 122.578 118.700 0.228 0.000 2.721 20 N HA -0.213 4.527 4.740 0.001 0.000 0.249 20 N C 1.179 176.727 175.510 0.064 0.000 1.072 20 N CA 2.001 55.172 53.050 0.202 0.000 0.710 20 N CB -0.969 37.693 38.487 0.292 0.000 0.993 20 N HN 1.570 nan 8.380 nan 0.000 0.547 21 G N -1.899 106.921 108.800 0.033 0.000 2.205 21 G HA2 -0.331 3.629 3.960 0.001 0.000 0.261 21 G HA3 -0.331 3.629 3.960 0.001 0.000 0.261 21 G C -0.234 174.601 174.900 -0.108 0.000 0.980 21 G CA 0.425 45.484 45.100 -0.068 0.000 0.632 21 G HN 0.673 nan 8.290 nan 0.000 0.533 22 H N 1.898 121.052 119.070 0.140 0.000 2.782 22 H HA 0.337 4.893 4.556 0.000 0.000 0.285 22 H C 0.128 175.616 175.328 0.266 0.000 1.093 22 H CA -0.109 56.058 56.048 0.199 0.000 1.410 22 H CB 0.760 30.674 29.762 0.252 0.000 1.439 22 H HN 0.391 nan 8.280 nan 0.000 0.469 23 E N 3.927 124.285 120.200 0.263 0.000 2.343 23 E HA 0.287 4.637 4.350 0.001 0.000 0.269 23 E C 0.040 176.817 176.600 0.295 0.000 1.047 23 E CA -0.386 56.108 56.400 0.157 0.000 0.874 23 E CB 1.327 31.068 29.700 0.069 0.000 1.033 23 E HN 0.496 nan 8.360 nan 0.000 0.409 24 F N -2.276 117.738 119.950 0.106 0.000 2.807 24 F HA 0.557 5.084 4.527 0.000 0.000 0.316 24 F C -1.030 174.794 175.800 0.039 0.000 1.162 24 F CA -1.080 56.975 58.000 0.093 0.000 0.910 24 F CB 1.165 40.254 39.000 0.148 0.000 1.314 24 F HN 0.296 nan 8.300 nan 0.000 0.454 25 T N -0.237 114.472 114.554 0.257 0.000 2.906 25 T HA 0.855 5.205 4.350 0.001 0.000 0.295 25 T C -1.183 173.621 174.700 0.173 0.000 1.061 25 T CA -0.706 61.419 62.100 0.043 0.000 1.000 25 T CB 1.954 70.810 68.868 -0.020 0.000 1.103 25 T HN 0.832 nan 8.240 nan 0.000 0.486 26 I N 1.113 121.694 120.570 0.017 0.000 2.582 26 I HA 0.543 4.713 4.170 0.001 0.000 0.292 26 I C -0.441 175.691 176.117 0.024 0.000 1.066 26 I CA -0.813 60.536 61.300 0.081 0.000 1.053 26 I CB 2.411 40.491 38.000 0.132 0.000 1.241 26 I HN 0.733 nan 8.210 nan 0.000 0.421 27 E N 2.982 123.249 120.200 0.113 0.000 2.340 27 E HA 0.799 5.149 4.350 0.001 0.000 0.273 27 E C -0.670 176.037 176.600 0.177 0.000 0.891 27 E CA -0.828 55.687 56.400 0.191 0.000 0.757 27 E CB 3.197 33.033 29.700 0.226 0.000 1.231 27 E HN 0.828 nan 8.360 nan 0.000 0.439 28 G N 1.173 110.117 108.800 0.241 0.000 2.430 28 G HA2 0.453 4.414 3.960 0.001 0.000 0.300 28 G HA3 0.453 4.414 3.960 0.001 0.000 0.300 28 G C -1.791 173.290 174.900 0.301 0.000 1.330 28 G CA -0.728 44.504 45.100 0.221 0.000 0.813 28 G HN 0.433 nan 8.290 nan 0.000 0.487 29 E N -0.910 119.439 120.200 0.248 0.000 2.412 29 E HA 0.765 5.115 4.350 0.001 0.000 0.279 29 E C -0.260 176.447 176.600 0.178 0.000 0.984 29 E CA -0.491 56.022 56.400 0.190 0.000 0.788 29 E CB 1.601 31.352 29.700 0.086 0.000 1.277 29 E HN 1.729 nan 8.360 nan 0.000 0.455 30 G N -0.164 108.712 108.800 0.126 0.000 2.619 30 G HA2 0.689 4.650 3.960 0.001 0.000 0.305 30 G HA3 0.689 4.650 3.960 0.001 0.000 0.305 30 G C -1.223 173.686 174.900 0.015 0.000 1.330 30 G CA -0.081 45.065 45.100 0.076 0.000 0.789 30 G HN 0.901 nan 8.290 nan 0.000 0.487 31 T N -3.131 111.412 114.554 -0.019 0.000 2.900 31 T HA 0.863 5.213 4.350 0.001 0.000 0.303 31 T C -0.102 174.563 174.700 -0.057 0.000 1.142 31 T CA 0.052 62.152 62.100 0.001 0.000 1.007 31 T CB 1.984 70.877 68.868 0.042 0.000 1.156 31 T HN 2.021 nan 8.240 nan 0.000 0.490 32 G N 0.711 109.536 108.800 0.041 0.000 2.649 32 G HA2 0.631 4.592 3.960 0.001 0.000 0.290 32 G HA3 0.631 4.592 3.960 0.001 0.000 0.290 32 G C -1.586 173.557 174.900 0.404 0.000 1.426 32 G CA -1.087 44.063 45.100 0.083 0.000 0.794 32 G HN 0.677 nan 8.290 nan 0.000 0.483 33 R N 1.103 121.867 120.500 0.440 0.000 2.363 33 R HA 0.293 4.634 4.340 0.001 0.000 0.297 33 R C -2.273 174.215 176.300 0.313 0.000 1.208 33 R CA -1.681 54.623 56.100 0.340 0.000 1.121 33 R CB 1.839 32.299 30.300 0.267 0.000 1.124 33 R HN 0.215 nan 8.270 nan 0.000 0.561 34 P HA -0.180 nan 4.420 nan 0.000 0.215 34 P C 0.711 177.846 177.300 -0.275 0.000 1.163 34 P CA 1.534 64.401 63.100 -0.387 0.000 0.894 34 P CB 0.020 31.235 31.700 -0.809 0.000 0.791 35 Y N -0.518 119.821 120.300 0.065 0.000 2.574 35 Y HA -0.066 4.484 4.550 0.001 0.000 0.294 35 Y C 1.703 177.670 175.900 0.111 0.000 1.142 35 Y CA 0.895 59.046 58.100 0.086 0.000 1.314 35 Y CB -0.937 37.562 38.460 0.064 0.000 0.991 35 Y HN 0.155 nan 8.280 nan 0.000 0.555 36 E N -1.058 119.274 120.200 0.220 0.000 2.498 36 E HA 0.217 4.568 4.350 0.001 0.000 0.203 36 E C 1.332 178.049 176.600 0.194 0.000 1.013 36 E CA 0.294 56.808 56.400 0.191 0.000 0.927 36 E CB 0.490 30.293 29.700 0.172 0.000 1.012 36 E HN 0.350 nan 8.360 nan 0.000 0.482 37 G N 2.514 111.432 108.800 0.197 0.000 2.305 37 G HA2 -0.310 3.651 3.960 0.001 0.000 0.287 37 G HA3 -0.310 3.651 3.960 0.001 0.000 0.287 37 G C -0.340 174.699 174.900 0.232 0.000 1.036 37 G CA 1.022 46.239 45.100 0.196 0.000 0.887 37 G HN 0.486 nan 8.290 nan 0.000 0.505 38 H N -0.203 118.969 119.070 0.169 0.000 2.538 38 H HA 0.684 5.240 4.556 0.001 0.000 0.353 38 H C -0.122 175.215 175.328 0.015 0.000 1.109 38 H CA -0.170 55.934 56.048 0.094 0.000 1.192 38 H CB 1.313 31.124 29.762 0.080 0.000 1.555 38 H HN 0.557 nan 8.280 nan 0.000 0.518 39 Q N 3.346 122.725 119.800 -0.701 0.000 2.353 39 Q HA 0.393 4.733 4.340 0.001 0.000 0.275 39 Q C -1.762 173.909 176.000 -0.548 0.000 1.029 39 Q CA -1.123 54.300 55.803 -0.634 0.000 0.848 39 Q CB 2.815 31.100 28.738 -0.755 0.000 1.390 39 Q HN 0.766 nan 8.270 nan 0.000 0.401 40 E N 3.706 123.707 120.200 -0.332 0.000 2.340 40 E HA 0.777 5.128 4.350 0.001 0.000 0.273 40 E C -0.776 175.767 176.600 -0.094 0.000 0.891 40 E CA -1.043 55.250 56.400 -0.178 0.000 0.757 40 E CB 2.563 32.215 29.700 -0.080 0.000 1.231 40 E HN 0.774 nan 8.360 nan 0.000 0.439 41 M N -0.305 119.256 119.600 -0.066 0.000 2.833 41 M HA 0.550 5.030 4.480 0.001 0.000 0.270 41 M C -1.689 174.586 176.300 -0.043 0.000 1.209 41 M CA -0.742 54.548 55.300 -0.015 0.000 0.826 41 M CB 2.281 34.892 32.600 0.018 0.000 1.657 41 M HN 0.357 nan 8.290 nan 0.000 0.492 42 T N 2.220 116.765 114.554 -0.015 0.000 2.841 42 T HA 0.767 5.117 4.350 0.001 0.000 0.285 42 T C -0.881 173.799 174.700 -0.034 0.000 0.991 42 T CA -0.548 61.522 62.100 -0.049 0.000 0.966 42 T CB 1.517 70.367 68.868 -0.030 0.000 0.962 42 T HN 0.544 nan 8.240 nan 0.000 0.438 43 L N 3.534 124.700 121.223 -0.095 0.000 2.362 43 L HA 0.697 5.038 4.340 0.001 0.000 0.271 43 L C 0.099 176.927 176.870 -0.069 0.000 1.002 43 L CA -1.151 53.662 54.840 -0.045 0.000 0.818 43 L CB 1.936 43.993 42.059 -0.002 0.000 1.298 43 L HN 0.552 nan 8.230 nan 0.000 0.420 44 R N 1.795 122.299 120.500 0.006 0.000 2.439 44 R HA 0.719 5.059 4.340 0.001 0.000 0.310 44 R C -1.518 174.806 176.300 0.041 0.000 0.955 44 R CA -0.758 55.340 56.100 -0.002 0.000 0.853 44 R CB 1.577 31.886 30.300 0.016 0.000 1.171 44 R HN 0.275 nan 8.270 nan 0.000 0.449 45 V N 2.794 122.714 119.914 0.010 0.000 2.439 45 V HA 0.341 4.462 4.120 0.001 0.000 0.282 45 V C -0.082 176.028 176.094 0.026 0.000 1.039 45 V CA -0.345 61.972 62.300 0.028 0.000 0.913 45 V CB 1.759 33.533 31.823 -0.081 0.000 0.983 45 V HN 0.850 nan 8.190 nan 0.000 0.460 46 T N 6.342 120.955 114.554 0.099 0.000 2.892 46 T HA 0.439 4.789 4.350 0.001 0.000 0.311 46 T C -0.111 174.683 174.700 0.157 0.000 1.033 46 T CA -0.576 61.582 62.100 0.097 0.000 0.991 46 T CB 0.818 69.747 68.868 0.101 0.000 0.981 46 T HN 0.369 nan 8.240 nan 0.000 0.457 47 M N 2.256 121.928 119.600 0.120 0.000 2.238 47 M HA 0.309 4.789 4.480 0.001 0.000 0.347 47 M C 1.665 178.058 176.300 0.156 0.000 1.173 47 M CA -0.725 54.681 55.300 0.176 0.000 1.147 47 M CB -0.058 32.609 32.600 0.113 0.000 1.547 47 M HN 0.736 nan 8.290 nan 0.000 0.455 48 A N 4.017 126.945 122.820 0.179 0.000 1.940 48 A HA -0.155 4.165 4.320 0.001 0.000 0.219 48 A C 1.500 179.144 177.584 0.100 0.000 1.176 48 A CA 1.606 53.718 52.037 0.126 0.000 0.631 48 A CB -0.297 18.772 19.000 0.116 0.000 0.814 48 A HN 0.828 nan 8.150 nan 0.000 0.446 49 K N -0.470 119.995 120.400 0.108 0.000 2.493 49 K HA 0.389 4.709 4.320 0.001 0.000 0.207 49 K C 0.778 177.420 176.600 0.069 0.000 1.033 49 K CA 0.235 56.572 56.287 0.084 0.000 1.161 49 K CB -0.090 32.465 32.500 0.092 0.000 0.873 49 K HN 0.612 nan 8.250 nan 0.000 0.491 50 G N 0.984 109.825 108.800 0.068 0.000 2.806 50 G HA2 -0.002 3.958 3.960 0.001 0.000 0.236 50 G HA3 -0.002 3.958 3.960 0.001 0.000 0.236 50 G C 0.255 175.174 174.900 0.031 0.000 1.387 50 G CA -0.570 44.557 45.100 0.045 0.000 0.884 50 G HN 0.690 nan 8.290 nan 0.000 0.560 51 G N -1.371 107.434 108.800 0.007 0.000 2.757 51 G HA2 0.346 4.307 3.960 0.001 0.000 0.638 51 G HA3 0.346 4.307 3.960 0.001 0.000 0.638 51 G C -1.812 173.060 174.900 -0.047 0.000 1.344 51 G CA 0.508 45.600 45.100 -0.014 0.000 0.855 51 G HN 1.604 nan 8.290 nan 0.000 0.537 52 P HA 0.403 nan 4.420 nan 0.000 0.275 52 P C 0.554 177.741 177.300 -0.190 0.000 1.228 52 P CA -0.312 62.711 63.100 -0.129 0.000 0.786 52 P CB 0.659 32.285 31.700 -0.124 0.000 0.927 53 M N 2.811 122.235 119.600 -0.294 0.000 2.246 53 M HA 0.225 4.706 4.480 0.001 0.000 0.350 53 M C -1.715 174.281 176.300 -0.508 0.000 1.406 53 M CA -1.191 53.810 55.300 -0.499 0.000 1.089 53 M CB 0.055 32.164 32.600 -0.818 0.000 1.782 53 M HN 0.140 nan 8.290 nan 0.000 0.457 54 P HA 0.140 nan 4.420 nan 0.000 0.255 54 P C -1.207 175.987 177.300 -0.177 0.000 1.427 54 P CA 0.297 63.213 63.100 -0.305 0.000 0.863 54 P CB -0.665 30.764 31.700 -0.453 0.000 1.444 55 F N -2.543 117.228 119.950 -0.300 0.000 2.645 55 F HA 0.772 5.300 4.527 0.000 0.000 0.310 55 F C -0.730 174.911 175.800 -0.264 0.000 1.102 55 F CA -2.305 55.512 58.000 -0.305 0.000 0.952 55 F CB 0.481 39.258 39.000 -0.371 0.000 1.326 55 F HN -0.180 nan 8.300 nan 0.000 0.456 56 A N 1.744 124.503 122.820 -0.102 0.000 2.477 56 A HA 0.246 4.567 4.320 0.001 0.000 0.246 56 A C 0.454 178.016 177.584 -0.037 0.000 1.078 56 A CA -0.232 51.734 52.037 -0.119 0.000 0.770 56 A CB -0.337 18.581 19.000 -0.137 0.000 1.011 56 A HN 0.956 nan 8.150 nan 0.000 0.494 57 F N 1.305 121.139 119.950 -0.193 0.000 2.333 57 F HA -0.160 4.367 4.527 0.000 0.000 0.300 57 F C 1.616 177.423 175.800 0.012 0.000 1.083 57 F CA 2.136 60.057 58.000 -0.131 0.000 1.395 57 F CB 0.079 38.982 39.000 -0.162 0.000 1.056 57 F HN 0.730 nan 8.300 nan 0.000 0.529 58 D N 0.319 120.749 120.400 0.050 0.000 2.228 58 D HA -0.215 4.426 4.640 0.001 0.000 0.203 58 D C 2.281 178.801 176.300 0.366 0.000 0.988 58 D CA 1.089 55.126 54.000 0.062 0.000 0.864 58 D CB -0.407 40.136 40.800 -0.428 0.000 0.928 58 D HN 0.333 nan 8.370 nan 0.000 0.469 59 L N 0.844 122.179 121.223 0.186 0.000 2.187 59 L HA -0.150 4.190 4.340 0.001 0.000 0.213 59 L C 1.974 179.003 176.870 0.266 0.000 1.100 59 L CA 1.338 56.371 54.840 0.322 0.000 0.765 59 L CB 0.015 42.057 42.059 -0.028 0.000 0.904 59 L HN 0.055 nan 8.230 nan 0.000 0.437 60 V N -5.376 114.415 119.914 -0.205 0.000 3.502 60 V HA 0.208 4.328 4.120 0.001 0.000 0.288 60 V C 2.047 177.797 176.094 -0.573 0.000 1.461 60 V CA 0.536 62.484 62.300 -0.587 0.000 1.029 60 V CB -0.440 30.890 31.823 -0.823 0.000 0.843 60 V HN 0.405 nan 8.190 nan 0.000 0.438 61 S N 2.094 117.615 115.700 -0.298 0.000 2.383 61 S HA -0.319 4.152 4.470 0.001 0.000 0.229 61 S C 1.959 176.572 174.600 0.023 0.000 1.030 61 S CA 1.875 60.070 58.200 -0.009 0.000 1.002 61 S CB -1.254 62.166 63.200 0.368 0.000 0.829 61 S HN 0.930 nan 8.310 nan 0.000 0.467 62 H N 0.790 119.951 119.070 0.152 0.000 2.567 62 H HA 0.287 4.843 4.556 0.000 0.000 0.276 62 H C 0.751 176.119 175.328 0.067 0.000 1.016 62 H CA 0.426 56.507 56.048 0.054 0.000 1.186 62 H CB -0.969 28.811 29.762 0.029 0.000 1.351 62 H HN 0.318 nan 8.280 nan 0.000 0.605 69 R N 0.887 121.372 120.500 -0.026 0.000 2.200 69 R HA -0.065 4.275 4.340 0.001 0.000 0.234 69 R C -1.338 174.826 176.300 -0.227 0.000 1.127 69 R CA 0.474 56.291 56.100 -0.472 0.000 0.989 69 R CB -1.094 28.207 30.300 -1.665 0.000 0.869 69 R HN 0.508 nan 8.270 nan 0.000 0.459 70 P HA -0.105 nan 4.420 nan 0.000 0.225 70 P C 0.020 177.066 177.300 -0.422 0.000 1.148 70 P CA 0.939 63.919 63.100 -0.201 0.000 0.779 70 P CB -0.055 31.333 31.700 -0.520 0.000 0.780 71 F N -0.130 119.716 119.950 -0.172 0.000 2.560 71 F HA 0.239 4.766 4.527 0.001 0.000 0.338 71 F C 0.399 176.176 175.800 -0.038 0.000 1.201 71 F CA 0.154 58.077 58.000 -0.130 0.000 1.291 71 F CB -0.466 38.432 39.000 -0.169 0.000 1.627 71 F HN -0.320 nan 8.300 nan 0.000 0.588 72 T N -0.146 114.481 114.554 0.121 0.000 2.921 72 T HA 0.193 4.543 4.350 0.001 0.000 0.297 72 T C 0.733 175.578 174.700 0.242 0.000 1.013 72 T CA -0.916 61.287 62.100 0.171 0.000 0.990 72 T CB 2.548 71.567 68.868 0.251 0.000 1.023 72 T HN 0.107 nan 8.240 nan 0.000 0.447 73 K N 2.290 122.783 120.400 0.155 0.000 1.975 73 K HA -0.074 4.247 4.320 0.001 0.000 0.230 73 K C -0.662 176.107 176.600 0.281 0.000 1.044 73 K CA 1.528 57.916 56.287 0.169 0.000 1.022 73 K CB -0.600 31.956 32.500 0.092 0.000 0.739 73 K HN 0.683 nan 8.250 nan 0.000 0.446 74 Y N -1.123 119.233 120.300 0.094 0.000 2.688 74 Y HA -0.154 4.396 4.550 0.001 0.000 0.027 74 Y C -2.267 173.675 175.900 0.070 0.000 1.920 74 Y CA -0.341 57.806 58.100 0.078 0.000 1.290 74 Y CB -1.135 37.376 38.460 0.084 0.000 1.952 74 Y HN 0.356 nan 8.280 nan 0.000 0.277 75 P HA 0.056 nan 4.420 nan 0.000 0.274 75 P C 0.555 177.930 177.300 0.126 0.000 1.246 75 P CA -0.089 63.075 63.100 0.107 0.000 0.795 75 P CB 0.973 32.712 31.700 0.064 0.000 1.006 76 E N 0.513 120.766 120.200 0.089 0.000 2.204 76 E HA -0.181 4.169 4.350 0.001 0.000 0.195 76 E C 1.378 178.013 176.600 0.058 0.000 0.990 76 E CA 0.856 57.299 56.400 0.072 0.000 0.821 76 E CB 0.173 29.903 29.700 0.049 0.000 0.750 76 E HN 0.431 nan 8.360 nan 0.000 0.477 77 E N 0.315 120.547 120.200 0.052 0.000 2.481 77 E HA -0.072 4.279 4.350 0.001 0.000 0.195 77 E C 0.337 176.954 176.600 0.030 0.000 1.047 77 E CA 0.223 56.645 56.400 0.037 0.000 0.867 77 E CB 0.234 29.953 29.700 0.033 0.000 0.858 77 E HN 0.184 nan 8.360 nan 0.000 0.513 78 I N 2.876 123.476 120.570 0.049 0.000 2.382 78 I HA 0.332 4.502 4.170 0.001 0.000 0.286 78 I C -2.499 173.652 176.117 0.057 0.000 1.002 78 I CA -3.252 58.060 61.300 0.021 0.000 1.135 78 I CB 0.975 38.947 38.000 -0.048 0.000 1.288 78 I HN -0.286 nan 8.210 nan 0.000 0.448 79 P HA -0.013 nan 4.420 nan 0.000 0.264 79 P C -0.266 176.912 177.300 -0.203 0.000 1.183 79 P CA 0.143 63.206 63.100 -0.062 0.000 0.763 79 P CB 0.652 32.329 31.700 -0.037 0.000 0.807 80 D N 2.333 122.542 120.400 -0.318 0.000 2.456 80 D HA 0.025 4.666 4.640 0.001 0.000 0.219 80 D C 0.628 176.693 176.300 -0.392 0.000 1.126 80 D CA -0.333 53.271 54.000 -0.660 0.000 0.890 80 D CB 0.017 40.513 40.800 -0.507 0.000 1.025 80 D HN 0.347 nan 8.370 nan 0.000 0.511 81 Y N 3.926 123.864 120.300 -0.603 0.000 2.181 81 Y HA -0.233 4.317 4.550 0.001 0.000 0.288 81 Y C 1.270 176.903 175.900 -0.444 0.000 1.146 81 Y CA 1.691 59.469 58.100 -0.537 0.000 1.164 81 Y CB -0.072 37.963 38.460 -0.709 0.000 0.982 81 Y HN 0.306 nan 8.280 nan 0.000 0.515 82 F N 0.327 120.295 119.950 0.031 0.000 2.146 82 F HA -0.120 4.407 4.527 0.001 0.000 0.298 82 F C 2.239 178.098 175.800 0.100 0.000 1.096 82 F CA 1.558 59.599 58.000 0.067 0.000 1.275 82 F CB -0.751 38.301 39.000 0.087 0.000 1.008 82 F HN -0.110 nan 8.300 nan 0.000 0.480 83 K N -0.017 120.484 120.400 0.168 0.000 2.167 83 K HA -0.099 4.221 4.320 0.001 0.000 0.203 83 K C 1.941 178.634 176.600 0.155 0.000 1.052 83 K CA 0.839 57.241 56.287 0.192 0.000 0.956 83 K CB -0.283 32.243 32.500 0.042 0.000 0.735 83 K HN 0.364 nan 8.250 nan 0.000 0.451 84 Q N 0.140 119.925 119.800 -0.024 0.000 2.291 84 Q HA -0.046 4.294 4.340 0.001 0.000 0.205 84 Q C 1.885 177.797 176.000 -0.147 0.000 0.970 84 Q CA 0.904 56.655 55.803 -0.086 0.000 0.876 84 Q CB 0.005 28.640 28.738 -0.172 0.000 0.935 84 Q HN 0.293 nan 8.270 nan 0.000 0.455 85 A N 0.083 122.765 122.820 -0.230 0.000 2.172 85 A HA -0.021 4.299 4.320 0.001 0.000 0.216 85 A C 0.343 177.641 177.584 -0.476 0.000 1.154 85 A CA 0.586 52.380 52.037 -0.404 0.000 0.701 85 A CB -0.044 18.659 19.000 -0.495 0.000 0.789 85 A HN 0.141 nan 8.150 nan 0.000 0.465 86 F N -0.851 119.119 119.950 0.033 0.000 2.440 86 F HA 0.397 4.925 4.527 0.000 0.000 0.328 86 F C -1.022 174.798 175.800 0.033 0.000 1.070 86 F CA -1.968 56.078 58.000 0.075 0.000 1.011 86 F CB 0.938 40.029 39.000 0.151 0.000 1.226 86 F HN -0.107 nan 8.300 nan 0.000 0.491 87 P HA -0.034 nan 4.420 nan 0.000 0.241 87 P C 0.499 177.897 177.300 0.163 0.000 1.191 87 P CA 0.872 64.134 63.100 0.270 0.000 0.771 87 P CB 0.304 32.097 31.700 0.155 0.000 0.929 88 E N 0.822 121.028 120.200 0.010 0.000 2.058 88 E HA 0.117 4.468 4.350 0.001 0.000 0.194 88 E C 1.330 177.878 176.600 -0.086 0.000 0.997 88 E CA 1.737 58.110 56.400 -0.045 0.000 0.801 88 E CB -0.672 28.978 29.700 -0.084 0.000 0.746 88 E HN 0.408 nan 8.360 nan 0.000 0.450 89 G N -1.164 107.436 108.800 -0.333 0.000 2.326 89 G HA2 0.272 4.233 3.960 0.001 0.000 0.413 89 G HA3 0.272 4.233 3.960 0.001 0.000 0.413 89 G C -2.100 172.532 174.900 -0.447 0.000 1.444 89 G CA -0.638 44.255 45.100 -0.345 0.000 1.002 89 G HN 0.162 nan 8.290 nan 0.000 0.649 90 L N 0.647 121.748 121.223 -0.203 0.000 2.445 90 L HA 0.927 5.267 4.340 0.001 0.000 0.262 90 L C 0.085 177.071 176.870 0.194 0.000 0.974 90 L CA 0.126 54.978 54.840 0.020 0.000 0.822 90 L CB 2.315 44.456 42.059 0.136 0.000 1.339 90 L HN 1.730 nan 8.230 nan 0.000 0.409 91 S N 3.114 118.950 115.700 0.228 0.000 2.595 91 S HA 0.900 5.370 4.470 0.001 0.000 0.281 91 S C -1.527 173.218 174.600 0.242 0.000 1.117 91 S CA -0.694 57.577 58.200 0.120 0.000 0.873 91 S CB 1.770 65.032 63.200 0.103 0.000 1.108 91 S HN 0.965 nan 8.310 nan 0.000 0.477 92 W N 0.095 121.374 121.300 -0.035 0.000 3.137 92 W HA 0.736 5.396 4.660 0.001 0.000 0.324 92 W C -1.817 174.606 176.519 -0.161 0.000 1.253 92 W CA -0.753 56.546 57.345 -0.078 0.000 1.183 92 W CB 0.627 30.071 29.460 -0.026 0.000 1.424 92 W HN 0.758 nan 8.180 nan 0.000 0.566 93 E N 1.927 122.215 120.200 0.147 0.000 2.272 93 E HA 0.607 4.958 4.350 0.001 0.000 0.269 93 E C -1.130 175.537 176.600 0.112 0.000 0.877 93 E CA -1.024 55.390 56.400 0.023 0.000 0.755 93 E CB 3.488 33.151 29.700 -0.061 0.000 1.192 93 E HN 0.398 nan 8.360 nan 0.000 0.422 94 R N 1.304 121.867 120.500 0.104 0.000 2.651 94 R HA 0.455 4.795 4.340 0.001 0.000 0.278 94 R C -1.456 174.790 176.300 -0.090 0.000 1.010 94 R CA -0.523 55.583 56.100 0.011 0.000 0.896 94 R CB 1.602 31.950 30.300 0.080 0.000 1.211 94 R HN 0.682 nan 8.270 nan 0.000 0.456 95 S N 3.738 119.353 115.700 -0.142 0.000 2.501 95 S HA 0.656 5.126 4.470 0.001 0.000 0.301 95 S C -0.889 173.593 174.600 -0.197 0.000 1.096 95 S CA -0.822 57.291 58.200 -0.145 0.000 1.063 95 S CB 1.635 64.772 63.200 -0.105 0.000 1.042 95 S HN 0.341 nan 8.310 nan 0.000 0.494 96 L N 1.814 122.937 121.223 -0.165 0.000 2.365 96 L HA 0.702 5.042 4.340 0.001 0.000 0.273 96 L C -0.445 176.379 176.870 -0.076 0.000 1.000 96 L CA -0.263 54.475 54.840 -0.171 0.000 0.819 96 L CB 1.839 43.833 42.059 -0.109 0.000 1.284 96 L HN 0.904 nan 8.230 nan 0.000 0.418 97 E N 2.281 122.399 120.200 -0.137 0.000 2.279 97 E HA 0.484 4.834 4.350 0.001 0.000 0.252 97 E C -1.605 174.926 176.600 -0.115 0.000 0.894 97 E CA -0.235 56.125 56.400 -0.066 0.000 0.785 97 E CB 0.616 30.278 29.700 -0.063 0.000 1.237 97 E HN 0.234 nan 8.360 nan 0.000 0.418 98 F N 2.394 122.390 119.950 0.078 0.000 2.375 98 F HA 0.194 4.721 4.527 0.001 0.000 0.333 98 F C 1.771 177.577 175.800 0.009 0.000 1.104 98 F CA -0.191 57.888 58.000 0.132 0.000 1.149 98 F CB 1.297 40.503 39.000 0.344 0.000 1.190 98 F HN 0.589 nan 8.300 nan 0.000 0.533 99 E N -0.195 120.030 120.200 0.042 0.000 2.331 99 E HA -0.226 4.124 4.350 0.001 0.000 0.199 99 E C 0.513 177.132 176.600 0.031 0.000 1.008 99 E CA 1.471 57.840 56.400 -0.053 0.000 0.843 99 E CB -0.411 29.174 29.700 -0.192 0.000 0.761 99 E HN 0.664 nan 8.360 nan 0.000 0.507 100 D N -0.529 119.965 120.400 0.157 0.000 2.358 100 D HA 0.129 4.769 4.640 0.001 0.000 0.224 100 D C 1.266 177.626 176.300 0.100 0.000 1.123 100 D CA 0.301 54.401 54.000 0.167 0.000 0.833 100 D CB 0.521 41.493 40.800 0.287 0.000 0.946 100 D HN 0.311 nan 8.370 nan 0.000 0.505 101 G N -0.675 108.167 108.800 0.069 0.000 2.258 101 G HA2 -0.176 3.785 3.960 0.001 0.000 0.233 101 G HA3 -0.176 3.785 3.960 0.001 0.000 0.233 101 G C 0.724 175.552 174.900 -0.121 0.000 1.006 101 G CA -0.097 44.997 45.100 -0.011 0.000 0.620 101 G HN 0.781 nan 8.290 nan 0.000 0.511 102 G N 0.322 108.994 108.800 -0.215 0.000 2.491 102 G HA2 0.633 4.593 3.960 0.001 0.000 0.242 102 G HA3 0.633 4.593 3.960 0.001 0.000 0.242 102 G C 0.293 174.891 174.900 -0.502 0.000 1.266 102 G CA 1.422 45.991 45.100 -0.886 0.000 0.844 102 G HN 1.809 nan 8.290 nan 0.000 0.571 103 S N -0.498 114.828 115.700 -0.623 0.000 2.625 103 S HA 0.885 5.355 4.470 0.001 0.000 0.271 103 S C -0.610 173.995 174.600 0.008 0.000 1.161 103 S CA -0.172 57.979 58.200 -0.082 0.000 0.820 103 S CB 1.861 65.011 63.200 -0.083 0.000 1.137 103 S HN 2.175 nan 8.310 nan 0.000 0.470 104 A N 0.599 123.454 122.820 0.059 0.000 2.612 104 A HA 0.880 5.200 4.320 0.001 0.000 0.293 104 A C -0.950 176.500 177.584 -0.222 0.000 1.075 104 A CA -0.757 51.222 52.037 -0.096 0.000 0.680 104 A CB 1.445 20.405 19.000 -0.067 0.000 1.279 104 A HN 1.141 nan 8.150 nan 0.000 0.411 105 S N -0.473 115.006 115.700 -0.370 0.000 2.538 105 S HA 0.771 5.241 4.470 0.001 0.000 0.288 105 S C -1.189 173.178 174.600 -0.389 0.000 1.108 105 S CA -0.580 57.447 58.200 -0.287 0.000 0.971 105 S CB 1.630 64.710 63.200 -0.199 0.000 1.041 105 S HN 1.817 nan 8.310 nan 0.000 0.483 106 V N 2.807 122.583 119.914 -0.231 0.000 2.969 106 V HA 0.871 4.991 4.120 0.001 0.000 0.304 106 V C -1.289 174.671 176.094 -0.223 0.000 1.192 106 V CA -0.332 61.865 62.300 -0.172 0.000 0.962 106 V CB 2.155 34.026 31.823 0.079 0.000 1.045 106 V HN 1.074 nan 8.190 nan 0.000 0.428 107 S N 4.762 120.237 115.700 -0.374 0.000 2.569 107 S HA 1.019 5.489 4.470 0.001 0.000 0.280 107 S C -0.569 173.525 174.600 -0.844 0.000 1.111 107 S CA -0.173 57.660 58.200 -0.612 0.000 0.887 107 S CB 2.014 64.965 63.200 -0.415 0.000 1.095 107 S HN 2.148 nan 8.310 nan 0.000 0.476 108 A N 1.065 123.145 122.820 -1.234 0.000 2.556 108 A HA 0.818 5.138 4.320 0.001 0.000 0.294 108 A C -1.590 175.437 177.584 -0.929 0.000 1.091 108 A CA -0.829 50.560 52.037 -1.080 0.000 0.704 108 A CB 1.078 19.274 19.000 -1.340 0.000 1.300 108 A HN 0.980 nan 8.150 nan 0.000 0.406 109 H N -0.124 118.728 119.070 -0.364 0.000 2.529 109 H HA 0.633 5.189 4.556 0.001 0.000 0.348 109 H C -0.982 174.288 175.328 -0.097 0.000 1.079 109 H CA -0.288 55.662 56.048 -0.164 0.000 1.198 109 H CB 1.713 31.432 29.762 -0.072 0.000 1.521 109 H HN 0.505 nan 8.280 nan 0.000 0.514 110 I N 3.110 123.778 120.570 0.164 0.000 2.382 110 I HA 0.278 4.448 4.170 0.001 0.000 0.286 110 I C -0.206 176.208 176.117 0.496 0.000 1.002 110 I CA -0.525 60.953 61.300 0.297 0.000 1.135 110 I CB 1.368 39.577 38.000 0.347 0.000 1.288 110 I HN 0.570 nan 8.210 nan 0.000 0.448 111 S N 6.932 122.938 115.700 0.509 0.000 2.704 111 S HA 0.780 5.250 4.470 0.001 0.000 0.305 111 S C -0.774 174.194 174.600 0.613 0.000 1.107 111 S CA -0.871 57.633 58.200 0.506 0.000 0.993 111 S CB 2.536 65.912 63.200 0.293 0.000 1.110 111 S HN 0.561 nan 8.310 nan 0.000 0.534 112 L N 0.913 122.421 121.223 0.475 0.000 2.410 112 L HA 0.642 4.983 4.340 0.001 0.000 0.270 112 L C -1.131 175.844 176.870 0.176 0.000 0.983 112 L CA -0.617 54.366 54.840 0.239 0.000 0.822 112 L CB 1.730 43.847 42.059 0.098 0.000 1.285 112 L HN 0.836 nan 8.230 nan 0.000 0.409 113 R N 3.459 124.061 120.500 0.171 0.000 2.510 113 R HA 0.511 4.851 4.340 0.001 0.000 0.294 113 R C 0.176 176.525 176.300 0.082 0.000 1.056 113 R CA 0.003 56.189 56.100 0.143 0.000 0.918 113 R CB 1.859 32.267 30.300 0.180 0.000 1.187 113 R HN 0.905 nan 8.270 nan 0.000 0.437 114 G N 3.362 112.170 108.800 0.013 0.000 2.561 114 G HA2 -0.416 3.544 3.960 0.001 0.000 0.289 114 G HA3 -0.416 3.544 3.960 0.001 0.000 0.289 114 G C 0.275 175.122 174.900 -0.089 0.000 1.169 114 G CA 0.537 45.628 45.100 -0.016 0.000 0.980 114 G HN 0.728 nan 8.290 nan 0.000 0.550 115 N N 1.008 119.657 118.700 -0.085 0.000 2.251 115 N HA 0.241 4.981 4.740 0.001 0.000 0.217 115 N C 0.066 175.461 175.510 -0.192 0.000 1.124 115 N CA 1.062 54.029 53.050 -0.139 0.000 0.843 115 N CB 0.432 38.881 38.487 -0.063 0.000 1.024 115 N HN 0.582 nan 8.380 nan 0.000 0.501 116 T N 1.060 115.490 114.554 -0.208 0.000 2.812 116 T HA 0.401 4.752 4.350 0.001 0.000 0.282 116 T C -0.869 173.622 174.700 -0.349 0.000 0.990 116 T CA -0.441 61.496 62.100 -0.271 0.000 0.960 116 T CB 0.779 69.471 68.868 -0.294 0.000 0.948 116 T HN -0.046 nan 8.240 nan 0.000 0.438 117 F N 2.424 122.255 119.950 -0.198 0.000 2.410 117 F HA 0.439 4.966 4.527 0.001 0.000 0.348 117 F C -0.075 175.587 175.800 -0.231 0.000 1.106 117 F CA -0.742 57.230 58.000 -0.046 0.000 1.163 117 F CB 0.631 39.750 39.000 0.199 0.000 1.129 117 F HN 0.511 nan 8.300 nan 0.000 0.516 118 Y N 2.731 123.222 120.300 0.319 0.000 2.342 118 Y HA 0.256 4.806 4.550 0.000 0.000 0.338 118 Y C 0.026 176.072 175.900 0.244 0.000 0.965 118 Y CA -0.568 57.657 58.100 0.207 0.000 1.159 118 Y CB 0.634 39.186 38.460 0.153 0.000 1.157 118 Y HN 0.445 nan 8.280 nan 0.000 0.486 119 H N 5.010 124.171 119.070 0.153 0.000 2.595 119 H HA 0.381 4.938 4.556 0.001 0.000 0.313 119 H C -1.268 174.202 175.328 0.236 0.000 1.023 119 H CA -0.726 55.412 56.048 0.149 0.000 1.218 119 H CB 1.139 30.943 29.762 0.071 0.000 1.403 119 H HN 0.687 nan 8.280 nan 0.000 0.477 120 K N 3.704 124.249 120.400 0.242 0.000 2.376 120 K HA 0.410 4.731 4.320 0.001 0.000 0.257 120 K C -1.063 175.595 176.600 0.098 0.000 0.939 120 K CA -0.602 55.857 56.287 0.286 0.000 0.809 120 K CB 1.013 33.678 32.500 0.276 0.000 1.121 120 K HN 0.681 nan 8.250 nan 0.000 0.425 121 S N 2.909 118.688 115.700 0.131 0.000 2.632 121 S HA 0.606 5.077 4.470 0.001 0.000 0.289 121 S C -1.254 173.341 174.600 -0.009 0.000 1.115 121 S CA -1.114 57.069 58.200 -0.028 0.000 0.889 121 S CB 1.782 64.996 63.200 0.024 0.000 1.116 121 S HN 0.424 nan 8.310 nan 0.000 0.486 122 K N 1.123 121.483 120.400 -0.067 0.000 2.413 122 K HA 0.520 4.840 4.320 0.001 0.000 0.257 122 K C -1.984 174.618 176.600 0.003 0.000 0.946 122 K CA -0.186 56.078 56.287 -0.039 0.000 0.823 122 K CB 1.798 34.258 32.500 -0.067 0.000 1.109 122 K HN 0.775 nan 8.250 nan 0.000 0.427 123 F N 1.123 120.991 119.950 -0.137 0.000 2.539 123 F HA 0.367 4.894 4.527 0.000 0.000 0.318 123 F C -0.783 174.958 175.800 -0.097 0.000 1.135 123 F CA -0.322 57.623 58.000 -0.091 0.000 0.915 123 F CB 1.919 40.891 39.000 -0.047 0.000 1.176 123 F HN 0.280 nan 8.300 nan 0.000 0.440 124 T N 4.485 118.808 114.554 -0.384 0.000 2.890 124 T HA 0.583 4.933 4.350 0.001 0.000 0.295 124 T C -0.237 174.311 174.700 -0.254 0.000 0.993 124 T CA -0.751 61.240 62.100 -0.182 0.000 0.979 124 T CB 1.322 70.110 68.868 -0.132 0.000 0.967 124 T HN 0.843 nan 8.240 nan 0.000 0.441 125 G N 1.667 110.495 108.800 0.048 0.000 2.416 125 G HA2 0.747 4.707 3.960 0.001 0.000 0.329 125 G HA3 0.747 4.707 3.960 0.001 0.000 0.329 125 G C -0.519 174.535 174.900 0.257 0.000 1.173 125 G CA -0.786 44.469 45.100 0.258 0.000 0.929 125 G HN 0.878 nan 8.290 nan 0.000 0.475 126 V N -0.574 119.423 119.914 0.139 0.000 3.159 126 V HA 0.646 4.766 4.120 0.001 0.000 0.308 126 V C 0.289 176.283 176.094 -0.167 0.000 1.190 126 V CA -1.228 61.092 62.300 0.033 0.000 1.037 126 V CB 1.834 33.643 31.823 -0.023 0.000 1.060 126 V HN 0.743 nan 8.190 nan 0.000 0.437 127 N N -0.597 118.060 118.700 -0.072 0.000 2.714 127 N HA -0.199 4.541 4.740 0.001 0.000 0.250 127 N C -0.632 174.777 175.510 -0.169 0.000 1.117 127 N CA 1.196 54.179 53.050 -0.111 0.000 0.719 127 N CB -1.357 37.048 38.487 -0.136 0.000 1.081 127 N HN 0.746 nan 8.380 nan 0.000 0.557 128 F N 1.192 121.148 119.950 0.010 0.000 2.467 128 F HA 0.259 4.787 4.527 0.000 0.000 0.362 128 F C -1.362 174.438 175.800 -0.000 0.000 1.090 128 F CA -1.726 56.264 58.000 -0.017 0.000 1.202 128 F CB 0.331 39.293 39.000 -0.063 0.000 1.113 128 F HN -0.156 nan 8.300 nan 0.000 0.541 129 P HA 0.020 nan 4.420 nan 0.000 0.265 129 P C 0.081 177.441 177.300 0.099 0.000 1.193 129 P CA 0.206 63.367 63.100 0.101 0.000 0.765 129 P CB 0.906 32.658 31.700 0.086 0.000 0.823 130 A N 3.712 126.580 122.820 0.079 0.000 1.978 130 A HA -0.194 4.126 4.320 0.001 0.000 0.220 130 A C 1.291 178.900 177.584 0.041 0.000 1.170 130 A CA 2.034 54.111 52.037 0.067 0.000 0.636 130 A CB -0.916 18.120 19.000 0.060 0.000 0.810 130 A HN 0.639 nan 8.150 nan 0.000 0.448 131 D N -1.098 119.324 120.400 0.036 0.000 2.388 131 D HA 0.294 4.934 4.640 0.001 0.000 0.221 131 D C 0.765 177.073 176.300 0.012 0.000 1.133 131 D CA 0.362 54.374 54.000 0.019 0.000 0.831 131 D CB -0.715 40.098 40.800 0.021 0.000 0.962 131 D HN 0.273 nan 8.370 nan 0.000 0.502 132 G N 1.481 110.291 108.800 0.016 0.000 2.562 132 G HA2 0.323 4.283 3.960 0.001 0.000 0.275 132 G HA3 0.323 4.283 3.960 0.001 0.000 0.275 132 G C -1.301 173.550 174.900 -0.082 0.000 1.196 132 G CA -1.229 43.866 45.100 -0.008 0.000 0.908 132 G HN -0.111 nan 8.290 nan 0.000 0.524 133 P HA -0.091 nan 4.420 nan 0.000 0.220 133 P C 1.694 178.860 177.300 -0.224 0.000 1.148 133 P CA 0.587 63.565 63.100 -0.202 0.000 0.803 133 P CB 0.299 31.832 31.700 -0.279 0.000 0.782 134 I N -0.443 119.962 120.570 -0.274 0.000 2.162 134 I HA -0.126 4.045 4.170 0.001 0.000 0.238 134 I C 2.362 178.351 176.117 -0.213 0.000 1.076 134 I CA 1.447 62.556 61.300 -0.320 0.000 1.353 134 I CB -1.347 36.299 38.000 -0.590 0.000 1.063 134 I HN -0.024 nan 8.210 nan 0.000 0.408 135 M N 0.030 119.539 119.600 -0.152 0.000 2.476 135 M HA -0.080 4.400 4.480 0.001 0.000 0.262 135 M C 1.578 177.834 176.300 -0.073 0.000 1.079 135 M CA 1.067 56.321 55.300 -0.077 0.000 1.104 135 M CB -0.933 31.665 32.600 -0.005 0.000 1.409 135 M HN 0.271 nan 8.290 nan 0.000 0.467 136 Q N -0.259 119.491 119.800 -0.083 0.000 2.319 136 Q HA 0.081 4.421 4.340 0.001 0.000 0.202 136 Q C 0.089 176.032 176.000 -0.096 0.000 0.896 136 Q CA -0.062 55.695 55.803 -0.076 0.000 0.942 136 Q CB -0.368 28.335 28.738 -0.059 0.000 1.083 136 Q HN 0.505 nan 8.270 nan 0.000 0.510 137 N N 1.401 120.030 118.700 -0.120 0.000 2.727 137 N HA -0.216 4.524 4.740 0.001 0.000 0.249 137 N C 0.103 175.544 175.510 -0.115 0.000 1.048 137 N CA 0.735 53.707 53.050 -0.130 0.000 0.714 137 N CB -0.794 37.611 38.487 -0.137 0.000 0.959 137 N HN 0.357 nan 8.380 nan 0.000 0.544 138 Q N -1.376 118.353 119.800 -0.117 0.000 2.384 138 Q HA 0.122 4.462 4.340 0.001 0.000 0.207 138 Q C 0.516 176.452 176.000 -0.105 0.000 0.904 138 Q CA 0.651 56.394 55.803 -0.099 0.000 0.933 138 Q CB 0.362 29.049 28.738 -0.086 0.000 1.077 138 Q HN 0.641 nan 8.270 nan 0.000 0.522 139 S N -0.330 115.286 115.700 -0.140 0.000 2.632 139 S HA 0.278 4.749 4.470 0.001 0.000 0.267 139 S C 0.927 175.448 174.600 -0.131 0.000 1.276 139 S CA -0.387 57.722 58.200 -0.152 0.000 0.998 139 S CB 1.685 64.745 63.200 -0.233 0.000 0.953 139 S HN 0.115 nan 8.310 nan 0.000 0.547 140 V N -2.943 116.899 119.914 -0.119 0.000 3.250 140 V HA 0.494 4.614 4.120 0.001 0.000 0.240 140 V C -0.195 175.851 176.094 -0.080 0.000 1.275 140 V CA 0.152 62.401 62.300 -0.086 0.000 1.206 140 V CB -0.317 31.473 31.823 -0.054 0.000 0.976 140 V HN 0.803 nan 8.190 nan 0.000 0.467 141 D N -1.754 118.585 120.400 -0.102 0.000 2.653 141 D HA 0.289 4.930 4.640 0.001 0.000 0.258 141 D C -1.957 174.303 176.300 -0.065 0.000 1.252 141 D CA -0.312 53.656 54.000 -0.052 0.000 0.777 141 D CB 1.834 42.657 40.800 0.037 0.000 1.339 141 D HN 0.266 nan 8.370 nan 0.000 0.422 142 W N 1.203 122.559 121.300 0.094 0.000 2.316 142 W HA 0.248 4.908 4.660 0.001 0.000 0.321 142 W C 1.169 177.728 176.519 0.065 0.000 1.203 142 W CA -0.424 56.970 57.345 0.082 0.000 1.214 142 W CB 0.776 30.272 29.460 0.060 0.000 1.169 142 W HN -0.027 nan 8.180 nan 0.000 0.561 143 E N 2.642 123.049 120.200 0.345 0.000 2.373 143 E HA 0.154 4.504 4.350 0.001 0.000 0.263 143 E C -1.982 174.729 176.600 0.185 0.000 1.073 143 E CA -1.514 55.016 56.400 0.216 0.000 0.894 143 E CB 0.020 29.842 29.700 0.202 0.000 1.008 143 E HN -0.004 nan 8.360 nan 0.000 0.420 144 P HA -0.017 nan 4.420 nan 0.000 0.268 144 P C -0.584 176.777 177.300 0.102 0.000 1.208 144 P CA 0.282 63.451 63.100 0.114 0.000 0.777 144 P CB 0.649 32.404 31.700 0.091 0.000 0.875 145 S N -0.328 115.435 115.700 0.105 0.000 2.671 145 S HA 0.716 5.186 4.470 0.001 0.000 0.277 145 S C -1.179 173.521 174.600 0.167 0.000 1.165 145 S CA -0.657 57.597 58.200 0.090 0.000 0.822 145 S CB 1.328 64.514 63.200 -0.024 0.000 1.150 145 S HN 0.230 nan 8.310 nan 0.000 0.479 146 T N 1.304 115.944 114.554 0.143 0.000 2.890 146 T HA 0.499 4.849 4.350 0.001 0.000 0.295 146 T C -1.127 173.682 174.700 0.182 0.000 0.993 146 T CA -0.445 61.772 62.100 0.196 0.000 0.979 146 T CB 1.263 70.227 68.868 0.161 0.000 0.967 146 T HN 0.704 nan 8.240 nan 0.000 0.441 147 E N 2.558 122.893 120.200 0.225 0.000 2.216 147 E HA 0.433 4.783 4.350 0.001 0.000 0.279 147 E C -0.504 176.155 176.600 0.097 0.000 0.997 147 E CA -0.939 55.554 56.400 0.155 0.000 0.817 147 E CB 0.809 30.648 29.700 0.232 0.000 1.096 147 E HN 0.233 nan 8.360 nan 0.000 0.393 148 K N 5.102 125.515 120.400 0.022 0.000 2.258 148 K HA 0.240 4.560 4.320 0.001 0.000 0.284 148 K C -1.013 175.449 176.600 -0.230 0.000 1.051 148 K CA -0.397 55.776 56.287 -0.188 0.000 0.923 148 K CB 0.528 32.957 32.500 -0.119 0.000 1.046 148 K HN 0.401 nan 8.250 nan 0.000 0.474 149 I N 4.875 125.188 120.570 -0.430 0.000 2.378 149 I HA 0.288 4.459 4.170 0.001 0.000 0.291 149 I C -0.053 175.840 176.117 -0.373 0.000 0.992 149 I CA -0.417 60.647 61.300 -0.394 0.000 1.154 149 I CB 1.057 38.645 38.000 -0.686 0.000 1.315 149 I HN 0.843 nan 8.210 nan 0.000 0.448 150 T N 2.490 116.921 114.554 -0.205 0.000 2.907 150 T HA 0.890 5.241 4.350 0.001 0.000 0.292 150 T C -0.425 174.204 174.700 -0.118 0.000 1.043 150 T CA -0.834 61.176 62.100 -0.150 0.000 1.003 150 T CB 2.462 71.265 68.868 -0.108 0.000 1.084 150 T HN 0.659 nan 8.240 nan 0.000 0.483 151 A N 1.620 124.384 122.820 -0.093 0.000 2.340 151 A HA 0.942 5.263 4.320 0.001 0.000 0.331 151 A C 0.036 177.583 177.584 -0.061 0.000 1.140 151 A CA -0.630 51.350 52.037 -0.095 0.000 0.801 151 A CB 0.974 19.929 19.000 -0.076 0.000 1.234 151 A HN 2.027 nan 8.150 nan 0.000 0.469 152 S N 0.867 116.533 115.700 -0.057 0.000 2.602 152 S HA 0.462 4.933 4.470 0.001 0.000 0.301 152 S C -1.077 173.512 174.600 -0.018 0.000 1.091 152 S CA -0.317 57.865 58.200 -0.031 0.000 0.895 152 S CB 0.807 63.990 63.200 -0.029 0.000 1.090 152 S HN 0.943 nan 8.310 nan 0.000 0.449 153 D N 1.541 121.938 120.400 -0.004 0.000 2.870 153 D HA -0.116 4.525 4.640 0.001 0.000 0.228 153 D C 1.243 177.558 176.300 0.026 0.000 1.147 153 D CA 2.725 56.730 54.000 0.009 0.000 0.757 153 D CB -1.613 39.190 40.800 0.006 0.000 1.091 153 D HN 2.149 nan 8.370 nan 0.000 0.429 154 G N -2.245 106.575 108.800 0.034 0.000 2.179 154 G HA2 -0.158 3.802 3.960 0.001 0.000 0.260 154 G HA3 -0.158 3.802 3.960 0.001 0.000 0.260 154 G C 0.416 175.392 174.900 0.128 0.000 0.977 154 G CA 1.084 46.236 45.100 0.088 0.000 0.641 154 G HN 1.407 nan 8.290 nan 0.000 0.533 155 V N -2.276 117.645 119.914 0.012 0.000 3.126 155 V HA 0.917 5.037 4.120 0.001 0.000 0.314 155 V C 0.338 176.285 176.094 -0.244 0.000 1.138 155 V CA -1.592 60.673 62.300 -0.058 0.000 1.034 155 V CB 2.150 33.995 31.823 0.037 0.000 1.075 155 V HN 0.348 nan 8.190 nan 0.000 0.442 156 L N 1.049 122.091 121.223 -0.301 0.000 2.330 156 L HA 0.689 5.029 4.340 0.001 0.000 0.271 156 L C -0.227 176.682 176.870 0.065 0.000 1.013 156 L CA -0.738 53.985 54.840 -0.195 0.000 0.816 156 L CB 2.083 43.949 42.059 -0.322 0.000 1.287 156 L HN 0.691 nan 8.230 nan 0.000 0.435 157 K N 0.491 120.921 120.400 0.050 0.000 2.345 157 K HA 0.625 4.946 4.320 0.001 0.000 0.255 157 K C -0.479 176.184 176.600 0.106 0.000 0.934 157 K CA -0.501 55.817 56.287 0.052 0.000 0.801 157 K CB 2.330 34.820 32.500 -0.016 0.000 1.137 157 K HN 0.764 nan 8.250 nan 0.000 0.424 158 G N 1.201 110.088 108.800 0.145 0.000 2.416 158 G HA2 0.362 4.322 3.960 0.001 0.000 0.329 158 G HA3 0.362 4.322 3.960 0.001 0.000 0.329 158 G C -1.444 173.489 174.900 0.055 0.000 1.173 158 G CA -0.150 45.056 45.100 0.177 0.000 0.929 158 G HN 0.510 nan 8.290 nan 0.000 0.475 159 D N 0.357 120.775 120.400 0.029 0.000 2.686 159 D HA 0.471 5.111 4.640 0.001 0.000 0.249 159 D C -1.390 174.908 176.300 -0.005 0.000 1.260 159 D CA -0.319 53.683 54.000 0.003 0.000 0.910 159 D CB 2.015 42.806 40.800 -0.015 0.000 1.323 159 D HN 0.355 nan 8.370 nan 0.000 0.561 160 V N 3.118 123.007 119.914 -0.041 0.000 2.777 160 V HA 0.486 4.606 4.120 0.001 0.000 0.306 160 V C -0.897 175.058 176.094 -0.230 0.000 1.112 160 V CA -0.368 61.862 62.300 -0.117 0.000 0.917 160 V CB 2.238 33.953 31.823 -0.180 0.000 1.018 160 V HN 0.578 nan 8.190 nan 0.000 0.426 161 T N 8.432 122.866 114.554 -0.201 0.000 2.729 161 T HA 0.491 4.841 4.350 0.001 0.000 0.296 161 T C -0.064 174.399 174.700 -0.395 0.000 0.928 161 T CA -0.215 61.714 62.100 -0.284 0.000 1.045 161 T CB 0.393 69.162 68.868 -0.165 0.000 0.902 161 T HN 0.541 nan 8.240 nan 0.000 0.500 162 M N 3.181 122.423 119.600 -0.597 0.000 2.478 162 M HA 0.468 4.948 4.480 0.001 0.000 0.327 162 M C -1.067 175.009 176.300 -0.373 0.000 1.187 162 M CA -0.714 54.265 55.300 -0.535 0.000 1.022 162 M CB 1.455 33.408 32.600 -1.078 0.000 1.629 162 M HN 0.549 nan 8.290 nan 0.000 0.461 163 Y N 1.252 121.660 120.300 0.180 0.000 2.373 163 Y HA 0.488 5.039 4.550 0.000 0.000 0.336 163 Y C -0.506 175.581 175.900 0.311 0.000 0.979 163 Y CA -0.503 57.733 58.100 0.226 0.000 1.080 163 Y CB 1.685 40.212 38.460 0.112 0.000 1.190 163 Y HN 0.500 nan 8.280 nan 0.000 0.446 164 L N 4.052 125.483 121.223 0.348 0.000 2.292 164 L HA 0.393 4.733 4.340 0.001 0.000 0.284 164 L C -0.179 176.744 176.870 0.089 0.000 1.065 164 L CA -0.872 53.983 54.840 0.026 0.000 0.806 164 L CB 1.094 43.072 42.059 -0.135 0.000 1.175 164 L HN 0.437 nan 8.230 nan 0.000 0.431 165 K N 3.495 123.905 120.400 0.016 0.000 2.258 165 K HA 0.413 4.733 4.320 0.001 0.000 0.284 165 K C -0.965 175.626 176.600 -0.015 0.000 1.051 165 K CA -0.287 56.016 56.287 0.027 0.000 0.923 165 K CB 0.594 33.107 32.500 0.022 0.000 1.046 165 K HN 0.207 nan 8.250 nan 0.000 0.474 166 L N 3.284 124.511 121.223 0.007 0.000 2.360 166 L HA 0.361 4.702 4.340 0.001 0.000 0.271 166 L C 0.129 176.988 176.870 -0.018 0.000 1.057 166 L CA -0.330 54.501 54.840 -0.015 0.000 0.803 166 L CB 1.193 43.258 42.059 0.009 0.000 1.207 166 L HN 0.723 nan 8.230 nan 0.000 0.445 167 E N 1.324 121.505 120.200 -0.031 0.000 2.465 167 E HA 0.312 4.663 4.350 0.001 0.000 0.260 167 E C 0.610 177.200 176.600 -0.016 0.000 0.980 167 E CA 0.771 57.154 56.400 -0.027 0.000 0.927 167 E CB 0.145 29.824 29.700 -0.036 0.000 0.934 167 E HN 0.812 nan 8.360 nan 0.000 0.459 168 G N 2.682 111.475 108.800 -0.012 0.000 2.212 168 G HA2 -0.099 3.861 3.960 0.001 0.000 0.255 168 G HA3 -0.099 3.861 3.960 0.001 0.000 0.255 168 G C 0.557 175.457 174.900 -0.001 0.000 1.062 168 G CA 0.158 45.254 45.100 -0.007 0.000 0.815 168 G HN 1.131 nan 8.290 nan 0.000 0.497 169 G N -1.595 107.206 108.800 0.000 0.000 2.880 169 G HA2 0.495 4.455 3.960 0.001 0.000 0.617 169 G HA3 0.495 4.455 3.960 0.001 0.000 0.617 169 G C 1.350 176.260 174.900 0.016 0.000 1.493 169 G CA 1.020 46.123 45.100 0.005 0.000 0.916 169 G HN 2.794 nan 8.290 nan 0.000 0.553 170 G N -0.214 108.599 108.800 0.020 0.000 2.675 170 G HA2 0.305 4.265 3.960 0.001 0.000 0.686 170 G HA3 0.305 4.265 3.960 0.001 0.000 0.686 170 G C -0.653 174.287 174.900 0.067 0.000 1.215 170 G CA 0.335 45.459 45.100 0.040 0.000 0.777 170 G HN 1.504 nan 8.290 nan 0.000 0.638 171 N N -0.395 118.366 118.700 0.101 0.000 2.381 171 N HA 0.653 5.394 4.740 0.001 0.000 0.294 171 N C -1.105 174.577 175.510 0.287 0.000 1.216 171 N CA -0.628 52.532 53.050 0.183 0.000 0.803 171 N CB 2.070 40.649 38.487 0.152 0.000 1.372 171 N HN 0.737 nan 8.380 nan 0.000 0.500 172 H N 0.015 119.227 119.070 0.238 0.000 2.823 172 H HA 0.229 4.785 4.556 0.001 0.000 0.332 172 H C -0.774 174.704 175.328 0.250 0.000 0.980 172 H CA -0.599 55.586 56.048 0.229 0.000 1.286 172 H CB 1.073 30.947 29.762 0.187 0.000 1.541 172 H HN 0.248 nan 8.280 nan 0.000 0.521 173 K N 4.039 124.406 120.400 -0.054 0.000 2.218 173 K HA 0.433 4.753 4.320 0.001 0.000 0.276 173 K C -1.171 175.318 176.600 -0.184 0.000 1.022 173 K CA -0.413 55.718 56.287 -0.261 0.000 0.946 173 K CB 0.606 32.904 32.500 -0.337 0.000 1.000 173 K HN 0.576 nan 8.250 nan 0.000 0.468 174 C N 3.802 122.937 119.300 -0.274 0.000 2.551 174 C HA 0.314 4.774 4.460 0.001 0.000 0.332 174 C C -1.266 173.521 174.990 -0.339 0.000 1.139 174 C CA -0.657 58.149 59.018 -0.353 0.000 1.328 174 C CB 1.462 28.938 27.740 -0.441 0.000 1.903 174 C HN 0.907 nan 8.230 nan 0.000 0.459 175 Q N 3.219 122.883 119.800 -0.226 0.000 2.274 175 Q HA 0.642 4.983 4.340 0.001 0.000 0.256 175 Q C -1.269 174.769 176.000 0.063 0.000 0.927 175 Q CA 0.020 55.743 55.803 -0.133 0.000 0.939 175 Q CB 0.628 29.299 28.738 -0.111 0.000 1.201 175 Q HN 0.628 nan 8.270 nan 0.000 0.426 176 F N 2.957 122.733 119.950 -0.289 0.000 2.427 176 F HA 0.496 5.024 4.527 0.000 0.000 0.346 176 F C -0.065 175.623 175.800 -0.187 0.000 1.120 176 F CA -0.915 56.920 58.000 -0.275 0.000 1.033 176 F CB 1.327 40.124 39.000 -0.339 0.000 1.126 176 F HN 0.168 nan 8.300 nan 0.000 0.462 177 K N 2.986 123.372 120.400 -0.023 0.000 2.502 177 K HA 0.542 4.862 4.320 0.001 0.000 0.254 177 K C -0.769 175.772 176.600 -0.099 0.000 0.947 177 K CA -0.432 55.825 56.287 -0.050 0.000 0.834 177 K CB 1.984 34.449 32.500 -0.058 0.000 1.112 177 K HN 0.553 nan 8.250 nan 0.000 0.427 178 T N 0.841 115.322 114.554 -0.122 0.000 2.893 178 T HA 0.518 4.868 4.350 0.001 0.000 0.291 178 T C -0.485 174.018 174.700 -0.327 0.000 1.028 178 T CA -0.582 61.358 62.100 -0.267 0.000 0.995 178 T CB 1.803 70.394 68.868 -0.461 0.000 1.051 178 T HN 0.296 nan 8.240 nan 0.000 0.470 179 T N 2.480 116.821 114.554 -0.355 0.000 2.841 179 T HA 0.520 4.870 4.350 0.001 0.000 0.285 179 T C -1.367 173.183 174.700 -0.251 0.000 0.991 179 T CA -0.520 61.447 62.100 -0.222 0.000 0.966 179 T CB 0.382 69.204 68.868 -0.076 0.000 0.962 179 T HN 0.432 nan 8.240 nan 0.000 0.438 180 Y N 2.207 122.606 120.300 0.166 0.000 2.331 180 Y HA 0.522 5.072 4.550 0.001 0.000 0.338 180 Y C 0.601 176.663 175.900 0.270 0.000 0.992 180 Y CA -0.987 57.293 58.100 0.300 0.000 1.121 180 Y CB 1.245 39.954 38.460 0.415 0.000 1.184 180 Y HN 0.323 nan 8.280 nan 0.000 0.469 181 K N 2.566 123.227 120.400 0.434 0.000 2.502 181 K HA 0.726 5.046 4.320 0.001 0.000 0.254 181 K C -0.700 176.075 176.600 0.292 0.000 0.947 181 K CA -0.824 55.667 56.287 0.340 0.000 0.834 181 K CB 1.977 34.592 32.500 0.190 0.000 1.112 181 K HN 0.731 nan 8.250 nan 0.000 0.427 182 A N 1.869 124.839 122.820 0.249 0.000 2.425 182 A HA 0.384 4.705 4.320 0.001 0.000 0.249 182 A C 1.288 178.854 177.584 -0.031 0.000 1.084 182 A CA 0.190 52.190 52.037 -0.061 0.000 0.781 182 A CB 0.475 19.241 19.000 -0.389 0.000 1.019 182 A HN 0.926 nan 8.150 nan 0.000 0.490 183 A N 1.769 124.538 122.820 -0.086 0.000 2.019 183 A HA 0.027 4.347 4.320 0.001 0.000 0.219 183 A C 1.213 178.768 177.584 -0.048 0.000 1.164 183 A CA 1.968 53.975 52.037 -0.051 0.000 0.644 183 A CB -0.152 18.805 19.000 -0.073 0.000 0.805 183 A HN 0.793 nan 8.150 nan 0.000 0.449 184 K N -0.597 119.756 120.400 -0.079 0.000 2.444 184 K HA 0.339 4.659 4.320 0.001 0.000 0.252 184 K C -1.004 175.557 176.600 -0.066 0.000 0.993 184 K CA -0.959 55.292 56.287 -0.059 0.000 0.847 184 K CB 0.892 33.356 32.500 -0.061 0.000 1.340 184 K HN -0.102 nan 8.250 nan 0.000 0.446 185 K N 2.396 122.774 120.400 -0.037 0.000 2.466 185 K HA 0.041 4.361 4.320 0.001 0.000 0.278 185 K C 0.204 176.771 176.600 -0.055 0.000 1.048 185 K CA 0.146 56.418 56.287 -0.025 0.000 1.088 185 K CB -0.132 32.363 32.500 -0.009 0.000 0.884 185 K HN 0.431 nan 8.250 nan 0.000 0.478 186 I N 4.988 125.521 120.570 -0.060 0.000 2.441 186 I HA -0.072 4.098 4.170 0.001 0.000 0.287 186 I C 1.669 177.763 176.117 -0.039 0.000 1.049 186 I CA -0.300 60.939 61.300 -0.102 0.000 1.381 186 I CB 0.602 38.507 38.000 -0.158 0.000 1.409 186 I HN 0.386 nan 8.210 nan 0.000 0.523 187 L N 5.127 126.322 121.223 -0.047 0.000 2.056 187 L HA -0.081 4.259 4.340 0.001 0.000 0.207 187 L C 1.086 177.949 176.870 -0.011 0.000 1.078 187 L CA 1.575 56.401 54.840 -0.024 0.000 0.749 187 L CB -0.770 41.274 42.059 -0.025 0.000 0.901 187 L HN 0.460 nan 8.230 nan 0.000 0.433 188 K N 0.340 120.731 120.400 -0.015 0.000 2.530 188 K HA 0.315 4.635 4.320 0.001 0.000 0.230 188 K C -0.813 175.798 176.600 0.019 0.000 1.002 188 K CA -0.112 56.174 56.287 -0.002 0.000 1.014 188 K CB 0.339 32.832 32.500 -0.012 0.000 1.286 188 K HN -0.189 nan 8.250 nan 0.000 0.480 189 M N 5.175 124.800 119.600 0.041 0.000 2.217 189 M HA 0.260 4.741 4.480 0.001 0.000 0.354 189 M C -1.975 174.348 176.300 0.039 0.000 1.225 189 M CA -2.101 53.241 55.300 0.070 0.000 1.137 189 M CB 0.408 33.044 32.600 0.060 0.000 1.576 189 M HN 0.468 nan 8.290 nan 0.000 0.461 190 P HA 0.413 nan 4.420 nan 0.000 0.281 190 P C -0.163 177.173 177.300 0.060 0.000 1.264 190 P CA -0.357 62.765 63.100 0.037 0.000 0.824 190 P CB 1.080 32.805 31.700 0.042 0.000 1.092 191 G N 0.235 109.077 108.800 0.069 0.000 2.525 191 G HA2 0.295 4.255 3.960 0.001 0.000 0.287 191 G HA3 0.295 4.255 3.960 0.001 0.000 0.287 191 G C -0.356 174.622 174.900 0.130 0.000 1.350 191 G CA -0.523 44.616 45.100 0.065 0.000 1.039 191 G HN 0.506 nan 8.290 nan 0.000 0.513 192 S N 0.409 116.135 115.700 0.043 0.000 2.560 192 S HA 0.400 4.870 4.470 0.001 0.000 0.284 192 S C 0.095 174.696 174.600 0.001 0.000 1.327 192 S CA -0.066 58.106 58.200 -0.047 0.000 1.055 192 S CB 0.209 63.341 63.200 -0.113 0.000 0.868 192 S HN 0.854 nan 8.310 nan 0.000 0.506 193 H N -0.032 118.858 119.070 -0.299 0.000 3.001 193 H HA 0.470 5.026 4.556 0.001 0.000 0.266 193 H C -1.932 173.002 175.328 -0.656 0.000 1.532 193 H CA -0.810 55.032 56.048 -0.343 0.000 1.187 193 H CB 0.254 29.940 29.762 -0.126 0.000 1.881 193 H HN 0.563 nan 8.280 nan 0.000 0.643 194 Y N -0.610 119.571 120.300 -0.199 0.000 2.605 194 Y HA 0.677 5.227 4.550 0.000 0.000 0.343 194 Y C -0.178 175.437 175.900 -0.475 0.000 1.036 194 Y CA -0.988 56.873 58.100 -0.399 0.000 1.065 194 Y CB 2.589 40.728 38.460 -0.534 0.000 1.288 194 Y HN 0.408 nan 8.280 nan 0.000 0.481 195 I N 1.455 121.922 120.570 -0.171 0.000 2.534 195 I HA 0.280 4.450 4.170 0.001 0.000 0.286 195 I C -1.036 174.964 176.117 -0.195 0.000 1.094 195 I CA -0.452 60.706 61.300 -0.237 0.000 1.055 195 I CB 1.928 39.766 38.000 -0.270 0.000 1.225 195 I HN 0.499 nan 8.210 nan 0.000 0.435 196 S N 5.103 120.762 115.700 -0.067 0.000 2.508 196 S HA 0.540 5.011 4.470 0.001 0.000 0.284 196 S C -0.613 173.905 174.600 -0.137 0.000 1.192 196 S CA -0.527 57.704 58.200 0.051 0.000 1.070 196 S CB 0.637 63.940 63.200 0.172 0.000 1.004 196 S HN 0.468 nan 8.310 nan 0.000 0.493 197 H N 1.511 120.610 119.070 0.048 0.000 2.797 197 H HA 0.562 5.119 4.556 0.001 0.000 0.372 197 H C -0.335 175.018 175.328 0.041 0.000 1.168 197 H CA -0.994 55.074 56.048 0.033 0.000 1.163 197 H CB 1.825 31.588 29.762 0.001 0.000 1.778 197 H HN 0.443 nan 8.280 nan 0.000 0.551 198 R N 2.436 123.048 120.500 0.187 0.000 2.575 198 R HA 0.186 4.527 4.340 0.001 0.000 0.292 198 R C -1.809 174.568 176.300 0.130 0.000 1.246 198 R CA -0.579 55.603 56.100 0.137 0.000 0.973 198 R CB 1.010 31.373 30.300 0.106 0.000 1.187 198 R HN 0.401 nan 8.270 nan 0.000 0.478 199 L N 6.014 127.324 121.223 0.144 0.000 2.296 199 L HA 0.607 4.947 4.340 0.001 0.000 0.286 199 L C -1.457 175.514 176.870 0.168 0.000 1.023 199 L CA -0.481 54.448 54.840 0.148 0.000 0.812 199 L CB 1.721 43.880 42.059 0.168 0.000 1.223 199 L HN 0.405 nan 8.230 nan 0.000 0.421 200 V N 5.844 125.830 119.914 0.120 0.000 2.789 200 V HA 0.620 4.741 4.120 0.001 0.000 0.311 200 V C -0.253 175.886 176.094 0.075 0.000 1.073 200 V CA -0.849 61.511 62.300 0.101 0.000 0.921 200 V CB 2.352 34.217 31.823 0.069 0.000 1.009 200 V HN 0.879 nan 8.190 nan 0.000 0.426 201 R N 2.232 122.769 120.500 0.063 0.000 2.778 201 R HA 0.798 5.139 4.340 0.001 0.000 0.277 201 R C -0.921 175.357 176.300 -0.036 0.000 0.977 201 R CA -1.021 55.087 56.100 0.014 0.000 0.950 201 R CB 2.344 32.676 30.300 0.054 0.000 1.165 201 R HN 0.604 nan 8.270 nan 0.000 0.474 202 K N 2.039 122.386 120.400 -0.088 0.000 2.616 202 K HA 0.246 4.566 4.320 0.001 0.000 0.241 202 K C -1.435 175.070 176.600 -0.158 0.000 0.961 202 K CA -0.373 55.856 56.287 -0.095 0.000 0.942 202 K CB 1.997 34.451 32.500 -0.076 0.000 1.153 202 K HN 0.721 nan 8.250 nan 0.000 0.452 203 T N 3.419 117.877 114.554 -0.160 0.000 2.824 203 T HA 0.301 4.651 4.350 0.001 0.000 0.280 203 T C -0.934 173.666 174.700 -0.167 0.000 0.995 203 T CA -0.600 61.371 62.100 -0.215 0.000 1.009 203 T CB 1.319 70.054 68.868 -0.222 0.000 0.955 203 T HN 0.488 nan 8.240 nan 0.000 0.452 204 E N 1.796 121.889 120.200 -0.179 0.000 2.873 204 E HA 0.530 4.881 4.350 0.001 0.000 0.232 204 E C 0.860 177.372 176.600 -0.147 0.000 1.123 204 E CA -0.313 56.004 56.400 -0.137 0.000 0.809 204 E CB 0.839 30.471 29.700 -0.114 0.000 1.366 204 E HN 0.910 nan 8.360 nan 0.000 0.400 205 G N 2.922 111.633 108.800 -0.148 0.000 2.561 205 G HA2 -0.421 3.539 3.960 0.001 0.000 0.289 205 G HA3 -0.421 3.539 3.960 0.001 0.000 0.289 205 G C 0.681 175.468 174.900 -0.187 0.000 1.169 205 G CA 0.271 45.281 45.100 -0.151 0.000 0.980 205 G HN 0.474 nan 8.290 nan 0.000 0.550 206 N N 1.128 119.729 118.700 -0.166 0.000 2.383 206 N HA 0.301 5.042 4.740 0.001 0.000 0.192 206 N C 0.458 175.860 175.510 -0.179 0.000 1.141 206 N CA 0.476 53.422 53.050 -0.173 0.000 0.851 206 N CB 0.067 38.478 38.487 -0.127 0.000 0.976 206 N HN 0.529 nan 8.380 nan 0.000 0.465 207 I N -0.089 120.358 120.570 -0.204 0.000 2.433 207 I HA 0.271 4.442 4.170 0.001 0.000 0.292 207 I C -0.341 175.571 176.117 -0.341 0.000 1.001 207 I CA -0.348 60.819 61.300 -0.222 0.000 1.119 207 I CB 2.032 39.944 38.000 -0.146 0.000 1.289 207 I HN -0.215 nan 8.210 nan 0.000 0.438 208 T N 4.741 119.012 114.554 -0.472 0.000 2.893 208 T HA 0.354 4.705 4.350 0.001 0.000 0.293 208 T C -0.872 173.585 174.700 -0.404 0.000 1.027 208 T CA -0.737 60.997 62.100 -0.611 0.000 0.988 208 T CB 1.835 69.850 68.868 -1.421 0.000 1.043 208 T HN 0.456 nan 8.240 nan 0.000 0.461 209 E N 2.317 122.351 120.200 -0.277 0.000 2.151 209 E HA 0.577 4.928 4.350 0.001 0.000 0.275 209 E C -0.816 175.705 176.600 -0.132 0.000 0.936 209 E CA -0.586 55.714 56.400 -0.166 0.000 0.777 209 E CB 1.602 31.236 29.700 -0.110 0.000 1.108 209 E HN 0.366 nan 8.360 nan 0.000 0.401 210 L N 2.552 123.717 121.223 -0.098 0.000 2.342 210 L HA 0.703 5.044 4.340 0.001 0.000 0.271 210 L C -0.818 176.015 176.870 -0.063 0.000 1.008 210 L CA -1.226 53.585 54.840 -0.049 0.000 0.818 210 L CB 2.021 44.069 42.059 -0.018 0.000 1.296 210 L HN 0.291 nan 8.230 nan 0.000 0.427 211 V N 2.213 122.102 119.914 -0.041 0.000 2.733 211 V HA 0.524 4.644 4.120 0.001 0.000 0.306 211 V C -1.336 174.726 176.094 -0.053 0.000 1.084 211 V CA -0.094 62.157 62.300 -0.083 0.000 0.905 211 V CB 2.177 33.985 31.823 -0.024 0.000 1.010 211 V HN 0.911 nan 8.190 nan 0.000 0.424 212 E N 4.293 124.419 120.200 -0.124 0.000 2.292 212 E HA 0.501 4.851 4.350 0.001 0.000 0.272 212 E C -1.866 174.715 176.600 -0.032 0.000 0.881 212 E CA -0.670 55.710 56.400 -0.032 0.000 0.754 212 E CB 2.159 31.858 29.700 -0.001 0.000 1.201 212 E HN 0.768 nan 8.360 nan 0.000 0.425 213 D N 2.130 122.570 120.400 0.068 0.000 2.629 213 D HA 0.552 5.192 4.640 0.001 0.000 0.250 213 D C -1.356 174.995 176.300 0.085 0.000 1.126 213 D CA -0.344 53.724 54.000 0.113 0.000 0.852 213 D CB 1.908 42.802 40.800 0.156 0.000 1.335 213 D HN 0.479 nan 8.370 nan 0.000 0.518 214 A N 1.655 124.510 122.820 0.058 0.000 2.455 214 A HA 0.688 5.008 4.320 0.001 0.000 0.300 214 A C -1.159 176.404 177.584 -0.036 0.000 1.040 214 A CA -0.592 51.419 52.037 -0.044 0.000 0.697 214 A CB 1.637 20.574 19.000 -0.104 0.000 1.265 214 A HN 0.275 nan 8.150 nan 0.000 0.407 215 V N 1.111 120.981 119.914 -0.072 0.000 2.638 215 V HA 0.737 4.857 4.120 0.001 0.000 0.306 215 V C 0.437 176.491 176.094 -0.066 0.000 1.052 215 V CA -0.410 61.871 62.300 -0.031 0.000 0.885 215 V CB 1.582 33.423 31.823 0.031 0.000 0.999 215 V HN 1.416 nan 8.190 nan 0.000 0.424 216 A N 3.679 126.352 122.820 -0.246 0.000 2.316 216 A HA 0.916 5.236 4.320 0.001 0.000 0.284 216 A C -0.379 177.130 177.584 -0.126 0.000 1.115 216 A CA -0.014 51.779 52.037 -0.405 0.000 0.812 216 A CB 0.337 18.561 19.000 -1.293 0.000 1.064 216 A HN 1.460 nan 8.150 nan 0.000 0.489 217 H N -1.595 117.454 119.070 -0.036 0.000 2.967 217 H HA 0.743 5.300 4.556 0.001 0.000 0.318 217 H C -0.183 175.243 175.328 0.163 0.000 1.375 217 H CA -0.322 55.743 56.048 0.028 0.000 1.132 217 H CB 0.250 30.018 29.762 0.010 0.000 1.848 217 H HN 1.045 nan 8.280 nan 0.000 0.524 218 S N 0.000 115.865 115.700 0.274 0.000 2.498 218 S HA 0.000 4.470 4.470 0.001 0.000 0.327 218 S CA 0.000 58.360 58.200 0.267 0.000 1.107 218 S CB 0.000 63.453 63.200 0.422 0.000 0.593 218 S HN 0.000 nan 8.310 nan 0.000 0.517