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 1nuu_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRIPVVLLAC GSFNPITNMH LRMFEVARDH LHQTGMYQVI QGIISPVNDT DATA SEQUENCE YGKKDLAASH HRVAMARLAL QTSDWIRVDP WESEQAQWME TVKVLRHHHS DATA SEQUENCE KLLXXXXXXX XXXXXXXXXX XXXAVPELKL LCGADVLKTF QTPNLWKDAH DATA SEQUENCE IQEIVEKFGL VCVGRVSHDP KGYIAESPIL RMHQHNIHLA KEPVQNEISA DATA SEQUENCE TYIRRALGQG QSVKYLIPDA VITYIKDHGL YTK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.562 174.600 -0.064 0.000 1.055 3 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 3 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 4 R N 0.149 120.610 120.500 -0.065 0.000 2.441 4 R HA 0.554 4.886 4.340 -0.014 0.000 0.284 4 R C -0.511 175.768 176.300 -0.035 0.000 1.070 4 R CA -0.384 55.670 56.100 -0.076 0.000 1.047 4 R CB 0.392 30.650 30.300 -0.069 0.000 1.016 4 R HN 0.538 nan 8.270 nan 0.000 0.477 5 I N 4.895 125.442 120.570 -0.038 0.000 2.416 5 I HA 0.136 4.297 4.170 -0.014 0.000 0.288 5 I C -1.927 174.278 176.117 0.147 0.000 1.051 5 I CA -2.087 59.248 61.300 0.059 0.000 1.375 5 I CB 1.042 39.098 38.000 0.094 0.000 1.407 5 I HN 0.264 nan 8.210 nan 0.000 0.516 6 P HA 0.206 nan 4.420 nan 0.000 0.275 6 P C -0.914 176.474 177.300 0.147 0.000 1.227 6 P CA -0.143 63.027 63.100 0.116 0.000 0.781 6 P CB 1.005 32.752 31.700 0.078 0.000 0.906 7 V N 3.393 123.390 119.914 0.139 0.000 2.841 7 V HA 0.367 4.479 4.120 -0.014 0.000 0.310 7 V C -0.300 175.866 176.094 0.120 0.000 1.090 7 V CA -0.715 61.653 62.300 0.113 0.000 0.930 7 V CB 2.650 34.501 31.823 0.047 0.000 1.014 7 V HN 0.198 nan 8.190 nan 0.000 0.425 8 V N 5.372 125.358 119.914 0.121 0.000 2.495 8 V HA 0.518 4.630 4.120 -0.014 0.000 0.298 8 V C -0.394 175.778 176.094 0.130 0.000 1.031 8 V CA -0.535 61.849 62.300 0.140 0.000 0.871 8 V CB 1.839 33.727 31.823 0.108 0.000 0.988 8 V HN 0.632 nan 8.190 nan 0.000 0.432 9 L N 5.515 126.848 121.223 0.183 0.000 2.282 9 L HA 0.570 4.902 4.340 -0.014 0.000 0.288 9 L C -0.670 176.274 176.870 0.123 0.000 1.033 9 L CA -0.559 54.364 54.840 0.138 0.000 0.807 9 L CB 1.550 43.724 42.059 0.192 0.000 1.209 9 L HN 0.467 nan 8.230 nan 0.000 0.423 10 L N 4.028 125.270 121.223 0.032 0.000 2.305 10 L HA 0.752 5.084 4.340 -0.014 0.000 0.284 10 L C -0.323 176.555 176.870 0.012 0.000 1.013 10 L CA -0.149 54.695 54.840 0.006 0.000 0.819 10 L CB 1.498 43.516 42.059 -0.068 0.000 1.227 10 L HN 0.617 nan 8.230 nan 0.000 0.417 11 A N 5.028 127.909 122.820 0.103 0.000 2.267 11 A HA 0.625 4.937 4.320 -0.014 0.000 0.315 11 A C -0.601 177.147 177.584 0.272 0.000 1.297 11 A CA -0.440 51.682 52.037 0.142 0.000 0.865 11 A CB 0.357 19.476 19.000 0.199 0.000 1.165 11 A HN 0.779 nan 8.150 nan 0.000 0.513 12 C N 2.171 121.578 119.300 0.179 0.000 2.350 12 C HA 0.936 5.387 4.460 -0.014 0.000 0.348 12 C C 0.986 176.001 174.990 0.042 0.000 1.260 12 C CA 0.688 59.807 59.018 0.168 0.000 1.966 12 C CB 0.368 28.169 27.740 0.101 0.000 2.380 12 C HN 1.237 nan 8.230 nan 0.000 0.535 13 G N 1.858 110.618 108.800 -0.067 0.000 2.342 13 G HA2 0.371 4.323 3.960 -0.014 0.000 0.297 13 G HA3 0.371 4.323 3.960 -0.014 0.000 0.297 13 G C 0.274 174.864 174.900 -0.518 0.000 1.313 13 G CA 0.002 44.787 45.100 -0.525 0.000 0.830 13 G HN 0.450 nan 8.290 nan 0.000 0.506 14 S N -1.007 114.381 115.700 -0.521 0.000 2.377 14 S HA 0.146 4.608 4.470 -0.014 0.000 0.223 14 S C 0.793 175.331 174.600 -0.104 0.000 1.030 14 S CA 1.028 59.108 58.200 -0.199 0.000 0.970 14 S CB -0.509 62.656 63.200 -0.059 0.000 0.830 14 S HN 0.910 nan 8.310 nan 0.000 0.473 15 F N 1.735 121.641 119.950 -0.074 0.000 2.773 15 F HA -0.189 4.330 4.527 -0.014 0.000 0.251 15 F C 0.497 176.352 175.800 0.091 0.000 1.020 15 F CA 0.098 58.065 58.000 -0.055 0.000 0.924 15 F CB -1.642 37.306 39.000 -0.087 0.000 0.919 15 F HN 0.285 nan 8.300 nan 0.000 0.846 16 N N 1.878 120.710 118.700 0.220 0.000 2.886 16 N HA 0.240 4.972 4.740 -0.014 0.000 0.285 16 N C -2.659 172.914 175.510 0.105 0.000 1.706 16 N CA -1.397 51.801 53.050 0.246 0.000 0.904 16 N CB 1.191 39.802 38.487 0.207 0.000 1.224 16 N HN 0.099 nan 8.380 nan 0.000 0.488 17 P HA 0.275 nan 4.420 nan 0.000 0.289 17 P C -0.014 177.467 177.300 0.302 0.000 1.300 17 P CA -0.643 62.589 63.100 0.220 0.000 0.828 17 P CB 1.916 33.721 31.700 0.175 0.000 1.235 18 I N 0.705 121.472 120.570 0.329 0.000 2.692 18 I HA 0.109 4.271 4.170 -0.014 0.000 0.284 18 I C 0.434 176.744 176.117 0.322 0.000 1.159 18 I CA 0.617 62.210 61.300 0.489 0.000 1.423 18 I CB 0.611 38.743 38.000 0.219 0.000 1.380 18 I HN 0.488 nan 8.210 nan 0.000 0.580 19 T N 2.416 117.154 114.554 0.306 0.000 2.910 19 T HA 0.347 4.689 4.350 -0.014 0.000 0.287 19 T C 0.802 175.521 174.700 0.030 0.000 1.050 19 T CA -0.847 61.261 62.100 0.013 0.000 1.011 19 T CB 1.266 70.000 68.868 -0.224 0.000 1.195 19 T HN 0.567 nan 8.240 nan 0.000 0.540 20 N N 0.226 118.936 118.700 0.016 0.000 2.289 20 N HA -0.042 4.690 4.740 -0.014 0.000 0.184 20 N C 1.699 177.239 175.510 0.050 0.000 1.016 20 N CA 1.040 54.118 53.050 0.045 0.000 0.872 20 N CB -0.498 38.020 38.487 0.052 0.000 0.973 20 N HN 0.514 nan 8.380 nan 0.000 0.433 21 M N -0.229 119.363 119.600 -0.012 0.000 2.200 21 M HA -0.051 4.421 4.480 -0.014 0.000 0.265 21 M C 1.681 178.039 176.300 0.098 0.000 1.066 21 M CA 1.217 56.519 55.300 0.004 0.000 1.127 21 M CB -1.370 31.191 32.600 -0.064 0.000 1.379 21 M HN 0.313 nan 8.290 nan 0.000 0.420 22 H N -0.000 119.166 119.070 0.160 0.000 2.352 22 H HA -0.089 4.460 4.556 -0.011 0.000 0.299 22 H C 2.203 177.705 175.328 0.290 0.000 1.097 22 H CA 1.102 57.302 56.048 0.254 0.000 1.311 22 H CB -0.008 29.986 29.762 0.386 0.000 1.377 22 H HN 0.242 nan 8.280 nan 0.000 0.504 23 L N -0.038 121.377 121.223 0.321 0.000 2.072 23 L HA -0.126 4.205 4.340 -0.014 0.000 0.205 23 L C 2.639 179.661 176.870 0.255 0.000 1.079 23 L CA 0.817 55.795 54.840 0.229 0.000 0.752 23 L CB -0.184 41.926 42.059 0.086 0.000 0.906 23 L HN 0.115 nan 8.230 nan 0.000 0.436 24 R N 0.684 121.298 120.500 0.191 0.000 2.127 24 R HA -0.214 4.118 4.340 -0.014 0.000 0.238 24 R C 2.260 178.673 176.300 0.187 0.000 1.134 24 R CA 1.648 57.848 56.100 0.166 0.000 0.975 24 R CB -0.507 29.860 30.300 0.111 0.000 0.865 24 R HN 0.299 nan 8.270 nan 0.000 0.447 25 M N -0.889 118.824 119.600 0.188 0.000 2.106 25 M HA -0.198 4.274 4.480 -0.014 0.000 0.259 25 M C 1.312 177.667 176.300 0.091 0.000 1.068 25 M CA 1.872 57.234 55.300 0.104 0.000 1.100 25 M CB -0.189 32.451 32.600 0.067 0.000 1.351 25 M HN 0.195 nan 8.290 nan 0.000 0.404 26 F N 0.892 120.914 119.950 0.120 0.000 2.134 26 F HA -0.187 4.331 4.527 -0.014 0.000 0.299 26 F C 2.557 178.572 175.800 0.358 0.000 1.097 26 F CA 1.439 59.554 58.000 0.192 0.000 1.264 26 F CB -0.519 38.479 39.000 -0.003 0.000 1.001 26 F HN 0.193 nan 8.300 nan 0.000 0.479 27 E N 0.085 120.582 120.200 0.495 0.000 2.051 27 E HA -0.146 4.196 4.350 -0.014 0.000 0.192 27 E C 2.579 179.296 176.600 0.194 0.000 0.991 27 E CA 1.259 57.884 56.400 0.375 0.000 0.799 27 E CB -0.897 28.970 29.700 0.279 0.000 0.748 27 E HN 0.233 nan 8.360 nan 0.000 0.449 28 V N 1.849 121.856 119.914 0.155 0.000 2.295 28 V HA -0.258 3.854 4.120 -0.014 0.000 0.246 28 V C 2.498 178.645 176.094 0.087 0.000 1.049 28 V CA 1.870 64.228 62.300 0.098 0.000 1.024 28 V CB -0.905 30.961 31.823 0.072 0.000 0.648 28 V HN 0.253 nan 8.190 nan 0.000 0.447 29 A N 0.067 122.933 122.820 0.077 0.000 1.902 29 A HA -0.275 4.036 4.320 -0.014 0.000 0.217 29 A C 2.409 180.003 177.584 0.017 0.000 1.181 29 A CA 2.190 54.256 52.037 0.048 0.000 0.623 29 A CB -0.584 18.413 19.000 -0.004 0.000 0.818 29 A HN 0.513 nan 8.150 nan 0.000 0.443 30 R N -0.439 120.053 120.500 -0.015 0.000 2.073 30 R HA -0.169 4.163 4.340 -0.014 0.000 0.234 30 R C 1.448 177.506 176.300 -0.403 0.000 1.134 30 R CA 1.889 57.801 56.100 -0.314 0.000 0.952 30 R CB -0.381 29.588 30.300 -0.552 0.000 0.850 30 R HN 0.413 nan 8.270 nan 0.000 0.433 31 D N -0.623 119.676 120.400 -0.168 0.000 2.144 31 D HA -0.178 4.454 4.640 -0.014 0.000 0.199 31 D C 1.712 178.006 176.300 -0.009 0.000 0.984 31 D CA 1.447 55.406 54.000 -0.068 0.000 0.834 31 D CB -0.376 40.432 40.800 0.012 0.000 0.955 31 D HN 0.434 nan 8.370 nan 0.000 0.465 32 H N 0.474 119.522 119.070 -0.037 0.000 2.293 32 H HA -0.004 4.545 4.556 -0.012 0.000 0.300 32 H C 2.182 177.522 175.328 0.021 0.000 1.082 32 H CA 1.357 57.407 56.048 0.004 0.000 1.308 32 H CB -0.400 29.366 29.762 0.006 0.000 1.375 32 H HN 0.031 nan 8.280 nan 0.000 0.495 33 L N -0.582 120.613 121.223 -0.047 0.000 2.042 33 L HA -0.234 4.098 4.340 -0.014 0.000 0.210 33 L C 2.457 179.397 176.870 0.117 0.000 1.076 33 L CA 1.795 56.617 54.840 -0.031 0.000 0.749 33 L CB -0.645 41.342 42.059 -0.120 0.000 0.893 33 L HN 0.542 nan 8.230 nan 0.000 0.432 34 H N -0.767 118.285 119.070 -0.031 0.000 2.387 34 H HA -0.166 4.383 4.556 -0.013 0.000 0.299 34 H C 2.257 177.551 175.328 -0.056 0.000 1.090 34 H CA 0.851 56.878 56.048 -0.035 0.000 1.332 34 H CB 0.160 29.886 29.762 -0.060 0.000 1.386 34 H HN 0.426 nan 8.280 nan 0.000 0.516 35 Q N 0.102 119.924 119.800 0.036 0.000 2.364 35 Q HA -0.112 4.220 4.340 -0.014 0.000 0.209 35 Q C 2.321 178.284 176.000 -0.062 0.000 0.977 35 Q CA 1.578 57.362 55.803 -0.032 0.000 0.885 35 Q CB 0.083 28.782 28.738 -0.066 0.000 0.941 35 Q HN 0.564 nan 8.270 nan 0.000 0.464 36 T N -3.879 110.633 114.554 -0.070 0.000 2.995 36 T HA 0.057 4.399 4.350 -0.014 0.000 0.269 36 T C 1.588 176.269 174.700 -0.032 0.000 1.091 36 T CA 0.874 62.954 62.100 -0.034 0.000 1.128 36 T CB 0.057 68.962 68.868 0.062 0.000 0.891 36 T HN 0.449 nan 8.240 nan 0.000 0.492 37 G N 1.970 110.752 108.800 -0.031 0.000 2.225 37 G HA2 -0.336 3.616 3.960 -0.014 0.000 0.254 37 G HA3 -0.336 3.616 3.960 -0.014 0.000 0.254 37 G C 0.847 175.675 174.900 -0.120 0.000 0.988 37 G CA 0.557 45.620 45.100 -0.063 0.000 0.625 37 G HN 0.775 nan 8.290 nan 0.000 0.527 38 M N -1.692 117.782 119.600 -0.210 0.000 2.333 38 M HA 0.608 5.080 4.480 -0.014 0.000 0.257 38 M C 0.269 176.214 176.300 -0.592 0.000 1.078 38 M CA -0.141 54.907 55.300 -0.419 0.000 1.005 38 M CB 0.293 32.568 32.600 -0.541 0.000 1.444 38 M HN 0.142 nan 8.290 nan 0.000 0.496 39 Y N 0.648 120.945 120.300 -0.005 0.000 2.570 39 Y HA 0.600 5.142 4.550 -0.013 0.000 0.345 39 Y C -0.528 175.410 175.900 0.062 0.000 1.014 39 Y CA -0.946 57.166 58.100 0.020 0.000 1.063 39 Y CB 1.634 40.096 38.460 0.002 0.000 1.272 39 Y HN 0.077 nan 8.280 nan 0.000 0.477 40 Q N 1.707 121.654 119.800 0.245 0.000 2.337 40 Q HA 0.497 4.829 4.340 -0.014 0.000 0.260 40 Q C -2.005 174.139 176.000 0.239 0.000 0.982 40 Q CA -0.592 55.310 55.803 0.164 0.000 0.734 40 Q CB 1.601 30.349 28.738 0.018 0.000 1.272 40 Q HN 0.630 nan 8.270 nan 0.000 0.461 41 V N 6.638 126.770 119.914 0.363 0.000 2.470 41 V HA 0.074 4.186 4.120 -0.014 0.000 0.276 41 V C 1.171 177.321 176.094 0.093 0.000 1.040 41 V CA 0.337 62.702 62.300 0.108 0.000 1.008 41 V CB 0.465 32.187 31.823 -0.167 0.000 0.990 41 V HN 0.826 nan 8.190 nan 0.000 0.477 42 I N 1.383 122.032 120.570 0.131 0.000 4.070 42 I HA 0.442 4.604 4.170 -0.014 0.000 0.328 42 I C 0.528 176.778 176.117 0.221 0.000 1.298 42 I CA 0.336 61.715 61.300 0.133 0.000 1.173 42 I CB 0.324 38.384 38.000 0.100 0.000 1.051 42 I HN 0.669 nan 8.210 nan 0.000 0.409 43 Q N 0.695 120.691 119.800 0.325 0.000 2.594 43 Q HA 0.572 4.904 4.340 -0.014 0.000 0.278 43 Q C -1.609 174.643 176.000 0.420 0.000 0.961 43 Q CA -0.619 55.410 55.803 0.378 0.000 0.844 43 Q CB 2.243 31.085 28.738 0.174 0.000 1.475 43 Q HN 0.329 nan 8.270 nan 0.000 0.389 44 G N 2.082 110.987 108.800 0.176 0.000 2.542 44 G HA2 0.750 4.702 3.960 -0.014 0.000 0.311 44 G HA3 0.750 4.702 3.960 -0.014 0.000 0.311 44 G C -1.219 173.594 174.900 -0.146 0.000 1.298 44 G CA -0.486 44.639 45.100 0.041 0.000 0.973 44 G HN 0.491 nan 8.290 nan 0.000 0.487 45 I N 2.153 122.728 120.570 0.009 0.000 2.499 45 I HA 0.311 4.472 4.170 -0.014 0.000 0.288 45 I C -0.759 175.328 176.117 -0.051 0.000 1.048 45 I CA -0.858 60.367 61.300 -0.124 0.000 1.062 45 I CB 2.293 40.181 38.000 -0.186 0.000 1.238 45 I HN 0.114 nan 8.210 nan 0.000 0.426 46 I N 4.461 124.896 120.570 -0.225 0.000 2.304 46 I HA 0.200 4.362 4.170 -0.014 0.000 0.291 46 I C 0.318 176.314 176.117 -0.201 0.000 1.018 46 I CA 0.042 61.157 61.300 -0.308 0.000 1.260 46 I CB 1.339 38.950 38.000 -0.648 0.000 1.390 46 I HN 0.469 nan 8.210 nan 0.000 0.475 47 S N 9.043 124.737 115.700 -0.010 0.000 2.577 47 S HA 0.505 4.966 4.470 -0.014 0.000 0.294 47 S C -2.523 172.210 174.600 0.222 0.000 1.161 47 S CA -1.377 56.878 58.200 0.093 0.000 1.143 47 S CB 0.610 63.885 63.200 0.126 0.000 0.991 47 S HN 0.246 nan 8.310 nan 0.000 0.475 48 P HA 0.055 nan 4.420 nan 0.000 0.268 48 P C -0.065 177.324 177.300 0.148 0.000 1.205 48 P CA -0.250 63.018 63.100 0.280 0.000 0.771 48 P CB 0.631 32.437 31.700 0.177 0.000 0.858 49 V N 3.784 123.762 119.914 0.107 0.000 3.096 49 V HA 0.011 4.123 4.120 -0.014 0.000 0.306 49 V C 0.830 176.978 176.094 0.089 0.000 1.088 49 V CA -0.204 62.122 62.300 0.043 0.000 1.129 49 V CB 0.407 32.169 31.823 -0.102 0.000 1.014 49 V HN 0.606 nan 8.190 nan 0.000 0.486 50 N N 3.189 121.960 118.700 0.119 0.000 2.453 50 N HA -0.002 4.730 4.740 -0.014 0.000 0.253 50 N C 0.483 176.086 175.510 0.155 0.000 1.252 50 N CA -0.107 53.010 53.050 0.111 0.000 0.917 50 N CB 0.954 39.511 38.487 0.117 0.000 1.117 50 N HN 0.689 nan 8.380 nan 0.000 0.442 51 D N 0.461 120.921 120.400 0.099 0.000 2.310 51 D HA -0.108 4.524 4.640 -0.014 0.000 0.212 51 D C 1.463 177.817 176.300 0.090 0.000 0.965 51 D CA 1.194 55.249 54.000 0.091 0.000 0.879 51 D CB -0.073 40.757 40.800 0.051 0.000 0.921 51 D HN 0.714 nan 8.370 nan 0.000 0.510 52 T N -2.287 112.332 114.554 0.109 0.000 3.085 52 T HA -0.120 4.221 4.350 -0.014 0.000 0.263 52 T C 0.914 175.649 174.700 0.057 0.000 1.127 52 T CA -0.306 61.841 62.100 0.078 0.000 1.103 52 T CB -0.480 68.444 68.868 0.092 0.000 0.921 52 T HN 0.009 nan 8.240 nan 0.000 0.510 53 Y N 2.958 123.232 120.300 -0.044 0.000 2.497 53 Y HA 0.388 4.929 4.550 -0.015 0.000 0.334 53 Y C 1.164 176.926 175.900 -0.230 0.000 1.199 53 Y CA 0.604 58.564 58.100 -0.232 0.000 1.425 53 Y CB -0.258 38.096 38.460 -0.177 0.000 1.291 53 Y HN 0.646 nan 8.280 nan 0.000 0.562 54 G N 5.016 113.046 108.800 -1.282 0.000 2.740 54 G HA2 -0.307 3.645 3.960 -0.014 0.000 0.250 54 G HA3 -0.307 3.645 3.960 -0.014 0.000 0.250 54 G C 0.350 174.971 174.900 -0.466 0.000 1.358 54 G CA 0.352 44.845 45.100 -1.012 0.000 0.897 54 G HN 0.797 nan 8.290 nan 0.000 0.567 55 K N -0.238 119.954 120.400 -0.347 0.000 2.348 55 K HA 0.116 4.428 4.320 -0.014 0.000 0.194 55 K C 1.048 177.566 176.600 -0.137 0.000 1.052 55 K CA -0.058 56.109 56.287 -0.201 0.000 1.004 55 K CB 0.182 32.584 32.500 -0.164 0.000 0.873 55 K HN 0.216 nan 8.250 nan 0.000 0.523 56 K N 2.087 122.403 120.400 -0.140 0.000 2.326 56 K HA 0.056 4.368 4.320 -0.014 0.000 0.275 56 K C -0.500 176.081 176.600 -0.031 0.000 1.018 56 K CA 0.184 56.432 56.287 -0.065 0.000 0.962 56 K CB 0.653 33.127 32.500 -0.043 0.000 0.953 56 K HN -0.023 nan 8.250 nan 0.000 0.475 57 D N 3.232 123.634 120.400 0.004 0.000 2.316 57 D HA 0.212 4.844 4.640 -0.014 0.000 0.245 57 D C -0.137 176.206 176.300 0.072 0.000 1.171 57 D CA -0.153 53.864 54.000 0.028 0.000 0.856 57 D CB 0.484 41.300 40.800 0.028 0.000 1.090 57 D HN 0.219 nan 8.370 nan 0.000 0.476 58 L N 1.598 122.871 121.223 0.084 0.000 2.334 58 L HA 0.607 4.939 4.340 -0.014 0.000 0.272 58 L C 0.865 177.807 176.870 0.120 0.000 1.020 58 L CA -1.232 53.688 54.840 0.133 0.000 0.812 58 L CB 1.421 43.562 42.059 0.137 0.000 1.264 58 L HN 0.268 nan 8.230 nan 0.000 0.439 59 A N 1.337 124.245 122.820 0.147 0.000 2.448 59 A HA 0.510 4.821 4.320 -0.014 0.000 0.239 59 A C 0.474 178.137 177.584 0.132 0.000 1.080 59 A CA 0.036 52.118 52.037 0.075 0.000 0.779 59 A CB 0.187 19.170 19.000 -0.028 0.000 1.026 59 A HN 0.833 nan 8.150 nan 0.000 0.499 60 A N 1.096 124.009 122.820 0.155 0.000 2.561 60 A HA 0.358 4.670 4.320 -0.014 0.000 0.234 60 A C 1.616 179.243 177.584 0.071 0.000 1.055 60 A CA 0.473 52.556 52.037 0.077 0.000 0.756 60 A CB -0.294 18.693 19.000 -0.023 0.000 0.986 60 A HN 1.996 nan 8.150 nan 0.000 0.505 61 S N 1.226 116.955 115.700 0.049 0.000 2.419 61 S HA -0.284 4.178 4.470 -0.014 0.000 0.235 61 S C 1.651 176.246 174.600 -0.007 0.000 1.019 61 S CA 1.832 60.056 58.200 0.040 0.000 0.982 61 S CB -0.755 62.462 63.200 0.029 0.000 0.789 61 S HN 1.015 nan 8.310 nan 0.000 0.490 62 H N 1.722 120.715 119.070 -0.129 0.000 2.319 62 H HA -0.154 4.394 4.556 -0.013 0.000 0.297 62 H C 2.140 177.372 175.328 -0.159 0.000 1.097 62 H CA 2.421 58.359 56.048 -0.184 0.000 1.285 62 H CB -0.352 29.230 29.762 -0.300 0.000 1.368 62 H HN 0.523 nan 8.280 nan 0.000 0.495 63 H N -0.087 119.008 119.070 0.042 0.000 2.395 63 H HA 0.046 4.594 4.556 -0.014 0.000 0.299 63 H C 2.450 177.700 175.328 -0.130 0.000 1.070 63 H CA 1.223 57.271 56.048 0.000 0.000 1.356 63 H CB -0.053 29.813 29.762 0.174 0.000 1.401 63 H HN 0.393 nan 8.280 nan 0.000 0.524 64 R N 0.164 120.714 120.500 0.084 0.000 2.092 64 R HA -0.049 4.282 4.340 -0.014 0.000 0.231 64 R C 2.400 178.668 176.300 -0.055 0.000 1.119 64 R CA 0.838 56.977 56.100 0.065 0.000 0.970 64 R CB -0.111 30.274 30.300 0.141 0.000 0.864 64 R HN 0.056 nan 8.270 nan 0.000 0.440 65 V N 0.903 120.749 119.914 -0.113 0.000 2.358 65 V HA -0.212 3.900 4.120 -0.014 0.000 0.246 65 V C 2.403 178.338 176.094 -0.264 0.000 1.047 65 V CA 1.931 64.129 62.300 -0.170 0.000 1.035 65 V CB -0.533 31.189 31.823 -0.168 0.000 0.658 65 V HN 0.389 nan 8.190 nan 0.000 0.452 66 A N -0.559 122.033 122.820 -0.381 0.000 1.902 66 A HA -0.235 4.077 4.320 -0.014 0.000 0.217 66 A C 2.237 179.491 177.584 -0.549 0.000 1.181 66 A CA 2.172 53.895 52.037 -0.524 0.000 0.623 66 A CB -0.468 18.059 19.000 -0.788 0.000 0.818 66 A HN 0.486 nan 8.150 nan 0.000 0.443 67 M N -0.594 118.686 119.600 -0.533 0.000 2.117 67 M HA -0.150 4.322 4.480 -0.014 0.000 0.262 67 M C 2.543 178.719 176.300 -0.205 0.000 1.065 67 M CA 1.401 56.497 55.300 -0.340 0.000 1.114 67 M CB -0.451 32.065 32.600 -0.139 0.000 1.361 67 M HN 0.499 nan 8.290 nan 0.000 0.408 68 A N 0.496 123.195 122.820 -0.201 0.000 1.877 68 A HA -0.203 4.109 4.320 -0.014 0.000 0.216 68 A C 2.145 179.593 177.584 -0.226 0.000 1.186 68 A CA 1.922 53.824 52.037 -0.224 0.000 0.620 68 A CB -0.794 18.028 19.000 -0.296 0.000 0.822 68 A HN 0.484 nan 8.150 nan 0.000 0.443 69 R N -0.233 120.134 120.500 -0.222 0.000 2.096 69 R HA -0.153 4.179 4.340 -0.014 0.000 0.240 69 R C 1.954 178.159 176.300 -0.157 0.000 1.139 69 R CA 1.989 57.976 56.100 -0.188 0.000 0.952 69 R CB -0.503 29.693 30.300 -0.174 0.000 0.854 69 R HN 0.503 nan 8.270 nan 0.000 0.436 70 L N 0.224 121.353 121.223 -0.157 0.000 2.093 70 L HA -0.085 4.247 4.340 -0.014 0.000 0.208 70 L C 2.770 179.588 176.870 -0.086 0.000 1.085 70 L CA 1.206 55.986 54.840 -0.101 0.000 0.755 70 L CB -0.518 41.491 42.059 -0.083 0.000 0.904 70 L HN 0.350 nan 8.230 nan 0.000 0.435 71 A N -0.020 122.737 122.820 -0.104 0.000 1.972 71 A HA -0.117 4.195 4.320 -0.014 0.000 0.219 71 A C 2.095 179.608 177.584 -0.118 0.000 1.169 71 A CA 1.332 53.316 52.037 -0.089 0.000 0.635 71 A CB -0.583 18.363 19.000 -0.089 0.000 0.810 71 A HN 0.416 nan 8.150 nan 0.000 0.446 72 L N -0.870 120.254 121.223 -0.164 0.000 2.591 72 L HA 0.018 4.350 4.340 -0.014 0.000 0.228 72 L C 2.251 179.034 176.870 -0.144 0.000 1.133 72 L CA 0.176 54.897 54.840 -0.199 0.000 0.880 72 L CB -0.124 41.768 42.059 -0.279 0.000 1.033 72 L HN 0.338 nan 8.230 nan 0.000 0.450 73 Q N 0.638 120.379 119.800 -0.099 0.000 2.170 73 Q HA -0.168 4.164 4.340 -0.014 0.000 0.203 73 Q C 2.027 177.999 176.000 -0.047 0.000 0.976 73 Q CA 1.970 57.734 55.803 -0.066 0.000 0.858 73 Q CB -0.139 28.573 28.738 -0.043 0.000 0.907 73 Q HN 0.484 nan 8.270 nan 0.000 0.433 74 T N -3.137 111.392 114.554 -0.043 0.000 3.188 74 T HA 0.256 4.598 4.350 -0.014 0.000 0.250 74 T C 0.391 175.081 174.700 -0.016 0.000 1.077 74 T CA 0.119 62.209 62.100 -0.017 0.000 0.967 74 T CB 0.132 69.000 68.868 0.000 0.000 1.006 74 T HN 0.069 nan 8.240 nan 0.000 0.552 75 S N 1.769 117.432 115.700 -0.061 0.000 2.475 75 S HA 0.391 4.853 4.470 -0.014 0.000 0.298 75 S C 0.346 174.931 174.600 -0.024 0.000 1.119 75 S CA -0.661 57.495 58.200 -0.073 0.000 1.085 75 S CB 1.023 64.063 63.200 -0.267 0.000 1.028 75 S HN 0.481 nan 8.310 nan 0.000 0.489 76 D N 3.368 123.834 120.400 0.108 0.000 2.340 76 D HA 0.093 4.725 4.640 -0.014 0.000 0.217 76 D C 0.866 177.295 176.300 0.215 0.000 1.081 76 D CA -0.146 53.930 54.000 0.126 0.000 0.842 76 D CB -0.146 40.735 40.800 0.134 0.000 0.934 76 D HN 0.740 nan 8.370 nan 0.000 0.511 77 W N 0.004 121.274 121.300 -0.050 0.000 1.857 77 W HA 0.384 5.034 4.660 -0.016 0.000 0.244 77 W C -0.991 175.473 176.519 -0.091 0.000 0.859 77 W CA -0.512 56.806 57.345 -0.045 0.000 1.112 77 W CB -0.175 29.281 29.460 -0.008 0.000 0.967 77 W HN -0.240 nan 8.180 nan 0.000 0.524 78 I N 4.216 124.343 120.570 -0.738 0.000 2.404 78 I HA 0.483 4.645 4.170 -0.014 0.000 0.293 78 I C 0.214 176.016 176.117 -0.524 0.000 0.992 78 I CA -0.914 59.856 61.300 -0.883 0.000 1.149 78 I CB 1.773 38.949 38.000 -1.373 0.000 1.315 78 I HN -0.137 nan 8.210 nan 0.000 0.446 79 R N 4.729 124.984 120.500 -0.409 0.000 2.837 79 R HA 0.783 5.115 4.340 -0.014 0.000 0.271 79 R C -1.691 174.437 176.300 -0.288 0.000 0.993 79 R CA -0.786 55.143 56.100 -0.284 0.000 0.931 79 R CB 2.136 32.337 30.300 -0.166 0.000 1.206 79 R HN 0.376 nan 8.270 nan 0.000 0.474 80 V N 1.234 121.007 119.914 -0.235 0.000 2.567 80 V HA 0.296 4.408 4.120 -0.014 0.000 0.289 80 V C -0.931 175.095 176.094 -0.113 0.000 1.049 80 V CA -0.201 61.969 62.300 -0.216 0.000 0.969 80 V CB 1.479 33.170 31.823 -0.219 0.000 0.995 80 V HN 0.866 nan 8.190 nan 0.000 0.471 81 D N 7.045 127.410 120.400 -0.059 0.000 2.505 81 D HA 0.452 5.084 4.640 -0.014 0.000 0.250 81 D C -2.102 174.260 176.300 0.104 0.000 1.164 81 D CA -1.577 52.461 54.000 0.063 0.000 0.870 81 D CB 2.657 43.557 40.800 0.168 0.000 1.160 81 D HN 0.427 nan 8.370 nan 0.000 0.549 82 P HA -0.004 nan 4.420 nan 0.000 0.245 82 P C 1.524 178.885 177.300 0.102 0.000 1.206 82 P CA -0.117 63.021 63.100 0.064 0.000 0.781 82 P CB 0.177 31.881 31.700 0.007 0.000 0.994 83 W N 2.760 124.055 121.300 -0.008 0.000 2.290 83 W HA -0.254 4.397 4.660 -0.015 0.000 0.323 83 W C 2.316 178.760 176.519 -0.124 0.000 1.260 83 W CA 2.607 59.897 57.345 -0.091 0.000 1.266 83 W CB -0.621 28.731 29.460 -0.179 0.000 1.149 83 W HN 0.040 nan 8.180 nan 0.000 0.482 84 E N -0.133 120.137 120.200 0.116 0.000 2.058 84 E HA -0.293 4.049 4.350 -0.014 0.000 0.194 84 E C 2.238 178.689 176.600 -0.248 0.000 0.997 84 E CA 2.396 58.705 56.400 -0.151 0.000 0.801 84 E CB -0.521 29.253 29.700 0.122 0.000 0.746 84 E HN 0.330 nan 8.360 nan 0.000 0.450 85 S N -0.301 115.334 115.700 -0.107 0.000 2.481 85 S HA -0.079 4.383 4.470 -0.014 0.000 0.231 85 S C 1.489 176.005 174.600 -0.140 0.000 0.996 85 S CA 0.858 59.008 58.200 -0.084 0.000 0.942 85 S CB -0.074 63.115 63.200 -0.018 0.000 0.768 85 S HN 0.303 nan 8.310 nan 0.000 0.520 86 E N 0.730 120.798 120.200 -0.219 0.000 2.481 86 E HA 0.090 4.432 4.350 -0.014 0.000 0.195 86 E C 0.154 176.569 176.600 -0.309 0.000 1.047 86 E CA 0.040 56.307 56.400 -0.222 0.000 0.867 86 E CB 0.132 29.713 29.700 -0.198 0.000 0.858 86 E HN 0.524 nan 8.360 nan 0.000 0.513 87 Q N -0.211 119.325 119.800 -0.440 0.000 2.354 87 Q HA 0.157 4.488 4.340 -0.014 0.000 0.244 87 Q C 1.004 176.865 176.000 -0.231 0.000 0.969 87 Q CA 0.098 55.642 55.803 -0.431 0.000 0.885 87 Q CB 0.925 29.302 28.738 -0.601 0.000 1.241 87 Q HN 0.110 nan 8.270 nan 0.000 0.461 88 A N 2.226 124.942 122.820 -0.174 0.000 1.948 88 A HA -0.201 4.111 4.320 -0.014 0.000 0.220 88 A C 0.727 178.273 177.584 -0.062 0.000 1.177 88 A CA 2.011 53.990 52.037 -0.097 0.000 0.636 88 A CB -0.060 18.896 19.000 -0.074 0.000 0.815 88 A HN 0.745 nan 8.150 nan 0.000 0.449 89 Q N -4.379 115.380 119.800 -0.069 0.000 2.565 89 Q HA 0.426 4.757 4.340 -0.014 0.000 0.294 89 Q C -0.769 175.249 176.000 0.031 0.000 1.005 89 Q CA -1.196 54.614 55.803 0.012 0.000 0.771 89 Q CB 0.464 29.231 28.738 0.049 0.000 1.486 89 Q HN 0.314 nan 8.270 nan 0.000 0.422 90 W N 2.396 123.674 121.300 -0.038 0.000 2.364 90 W HA 0.138 4.790 4.660 -0.014 0.000 0.343 90 W C -0.806 175.686 176.519 -0.045 0.000 1.237 90 W CA 0.592 57.924 57.345 -0.022 0.000 1.319 90 W CB 0.455 29.955 29.460 0.068 0.000 1.179 90 W HN 0.717 nan 8.180 nan 0.000 0.578 91 M N 5.011 123.972 119.600 -1.065 0.000 2.327 91 M HA 0.265 4.737 4.480 -0.014 0.000 0.298 91 M C -0.593 174.835 176.300 -1.454 0.000 1.065 91 M CA -0.608 54.105 55.300 -0.978 0.000 0.916 91 M CB 1.430 33.739 32.600 -0.484 0.000 1.630 91 M HN 0.499 nan 8.290 nan 0.000 0.442 92 E N 1.845 121.319 120.200 -1.210 0.000 2.481 92 E HA -0.011 4.331 4.350 -0.014 0.000 0.263 92 E C 0.662 176.982 176.600 -0.465 0.000 0.992 92 E CA 0.622 56.517 56.400 -0.843 0.000 0.938 92 E CB 0.730 30.206 29.700 -0.374 0.000 0.933 92 E HN 0.709 nan 8.360 nan 0.000 0.453 93 T N 1.561 115.968 114.554 -0.246 0.000 2.759 93 T HA -0.183 4.159 4.350 -0.014 0.000 0.269 93 T C 1.751 176.391 174.700 -0.099 0.000 1.042 93 T CA 1.000 63.059 62.100 -0.068 0.000 1.140 93 T CB -0.026 68.954 68.868 0.187 0.000 0.864 93 T HN 0.313 nan 8.240 nan 0.000 0.455 94 V N 1.211 121.031 119.914 -0.157 0.000 2.490 94 V HA -0.186 3.926 4.120 -0.014 0.000 0.250 94 V C 2.222 178.187 176.094 -0.215 0.000 1.061 94 V CA 1.737 63.905 62.300 -0.220 0.000 1.064 94 V CB -0.382 31.232 31.823 -0.348 0.000 0.670 94 V HN 0.490 nan 8.190 nan 0.000 0.461 95 K N -0.789 119.486 120.400 -0.208 0.000 2.155 95 K HA -0.059 4.252 4.320 -0.014 0.000 0.203 95 K C 1.923 178.518 176.600 -0.009 0.000 1.052 95 K CA 1.356 57.585 56.287 -0.096 0.000 0.948 95 K CB -0.179 32.264 32.500 -0.094 0.000 0.728 95 K HN 0.445 nan 8.250 nan 0.000 0.448 96 V N 1.781 121.693 119.914 -0.003 0.000 2.427 96 V HA -0.204 3.908 4.120 -0.014 0.000 0.248 96 V C 2.176 178.299 176.094 0.049 0.000 1.051 96 V CA 1.406 63.788 62.300 0.136 0.000 1.048 96 V CB -0.397 31.523 31.823 0.162 0.000 0.666 96 V HN 0.239 nan 8.190 nan 0.000 0.456 97 L N -0.478 120.642 121.223 -0.171 0.000 2.017 97 L HA -0.185 4.147 4.340 -0.014 0.000 0.208 97 L C 2.825 179.486 176.870 -0.349 0.000 1.073 97 L CA 1.756 56.311 54.840 -0.475 0.000 0.745 97 L CB -0.540 40.805 42.059 -1.189 0.000 0.894 97 L HN 0.223 nan 8.230 nan 0.000 0.432 98 R N -1.171 119.221 120.500 -0.181 0.000 2.083 98 R HA -0.246 4.086 4.340 -0.014 0.000 0.237 98 R C 2.314 178.625 176.300 0.018 0.000 1.137 98 R CA 1.850 58.007 56.100 0.094 0.000 0.951 98 R CB -0.705 29.653 30.300 0.096 0.000 0.851 98 R HN 0.422 nan 8.270 nan 0.000 0.434 99 H N 0.194 119.134 119.070 -0.218 0.000 2.319 99 H HA -0.130 4.418 4.556 -0.014 0.000 0.299 99 H C 1.923 176.949 175.328 -0.503 0.000 1.092 99 H CA 1.884 57.628 56.048 -0.507 0.000 1.302 99 H CB -0.117 28.975 29.762 -1.116 0.000 1.373 99 H HN 0.263 nan 8.280 nan 0.000 0.497 100 H N -1.539 117.304 119.070 -0.379 0.000 2.462 100 H HA -0.097 4.451 4.556 -0.013 0.000 0.292 100 H C 2.076 177.295 175.328 -0.181 0.000 1.049 100 H CA 1.420 57.274 56.048 -0.322 0.000 1.334 100 H CB -0.274 29.416 29.762 -0.119 0.000 1.404 100 H HN 0.608 nan 8.280 nan 0.000 0.544 101 H N 0.656 119.708 119.070 -0.030 0.000 2.326 101 H HA -0.059 4.489 4.556 -0.014 0.000 0.301 101 H C 2.234 177.534 175.328 -0.046 0.000 1.081 101 H CA 1.785 57.876 56.048 0.072 0.000 1.334 101 H CB 0.225 30.161 29.762 0.290 0.000 1.385 101 H HN 0.021 nan 8.280 nan 0.000 0.504 102 S N 0.116 115.752 115.700 -0.106 0.000 2.383 102 S HA -0.172 4.289 4.470 -0.014 0.000 0.229 102 S C 1.994 176.427 174.600 -0.278 0.000 1.030 102 S CA 1.375 59.462 58.200 -0.188 0.000 1.002 102 S CB -0.206 62.887 63.200 -0.179 0.000 0.829 102 S HN 0.460 nan 8.310 nan 0.000 0.467 103 K N 1.004 121.172 120.400 -0.386 0.000 2.097 103 K HA -0.017 4.295 4.320 -0.014 0.000 0.206 103 K C 1.812 178.292 176.600 -0.201 0.000 1.049 103 K CA 1.004 57.091 56.287 -0.332 0.000 0.933 103 K CB -0.183 32.067 32.500 -0.417 0.000 0.717 103 K HN 0.311 nan 8.250 nan 0.000 0.442 104 L N 1.168 122.274 121.223 -0.196 0.000 2.217 104 L HA -0.025 4.307 4.340 -0.014 0.000 0.211 104 L C 1.213 177.980 176.870 -0.172 0.000 1.107 104 L CA 0.037 54.784 54.840 -0.154 0.000 0.783 104 L CB -0.355 41.617 42.059 -0.145 0.000 0.919 104 L HN 0.152 nan 8.230 nan 0.000 0.442 127 V N 2.599 122.525 119.914 0.019 0.000 2.427 127 V HA 0.521 4.633 4.120 -0.014 0.000 0.286 127 V C -1.709 174.414 176.094 0.048 0.000 1.034 127 V CA -1.470 60.838 62.300 0.013 0.000 0.893 127 V CB 1.390 33.207 31.823 -0.010 0.000 0.982 127 V HN 0.624 nan 8.190 nan 0.000 0.452 128 P HA 0.185 nan 4.420 nan 0.000 0.269 128 P C -0.417 176.958 177.300 0.125 0.000 1.209 128 P CA -0.276 62.874 63.100 0.084 0.000 0.776 128 P CB 0.918 32.662 31.700 0.073 0.000 0.876 129 E N 0.703 120.993 120.200 0.150 0.000 2.289 129 E HA 0.241 4.583 4.350 -0.014 0.000 0.278 129 E C -0.464 176.250 176.600 0.189 0.000 1.032 129 E CA -0.667 55.842 56.400 0.180 0.000 0.854 129 E CB 0.611 30.415 29.700 0.174 0.000 1.046 129 E HN 0.275 nan 8.360 nan 0.000 0.409 130 L N 4.169 125.558 121.223 0.276 0.000 2.272 130 L HA 0.307 4.639 4.340 -0.014 0.000 0.289 130 L C -0.990 176.037 176.870 0.261 0.000 1.032 130 L CA -0.011 54.989 54.840 0.266 0.000 0.810 130 L CB 0.479 42.751 42.059 0.354 0.000 1.205 130 L HN 0.339 nan 8.230 nan 0.000 0.422 131 K N 4.913 125.400 120.400 0.145 0.000 2.316 131 K HA 0.461 4.773 4.320 -0.014 0.000 0.251 131 K C -1.332 175.302 176.600 0.056 0.000 0.934 131 K CA -1.122 55.237 56.287 0.119 0.000 0.802 131 K CB 2.438 34.980 32.500 0.070 0.000 1.171 131 K HN 0.455 nan 8.250 nan 0.000 0.426 132 L N 3.417 124.671 121.223 0.052 0.000 2.360 132 L HA 0.237 4.569 4.340 -0.014 0.000 0.276 132 L C -1.029 175.832 176.870 -0.015 0.000 1.121 132 L CA -0.335 54.513 54.840 0.014 0.000 0.845 132 L CB 0.441 42.525 42.059 0.041 0.000 1.143 132 L HN 0.496 nan 8.230 nan 0.000 0.452 133 L N 7.252 128.434 121.223 -0.069 0.000 2.282 133 L HA 0.701 5.033 4.340 -0.014 0.000 0.288 133 L C -0.443 176.350 176.870 -0.128 0.000 1.033 133 L CA -0.052 54.700 54.840 -0.147 0.000 0.807 133 L CB 0.841 42.698 42.059 -0.336 0.000 1.209 133 L HN 0.954 nan 8.230 nan 0.000 0.423 134 C N 1.800 121.029 119.300 -0.118 0.000 3.332 134 C HA 0.940 5.391 4.460 -0.014 0.000 0.329 134 C C 0.441 175.364 174.990 -0.113 0.000 1.434 134 C CA -0.345 58.611 59.018 -0.103 0.000 1.314 134 C CB 0.976 28.659 27.740 -0.096 0.000 1.664 134 C HN 1.097 nan 8.230 nan 0.000 0.457 135 G N -0.073 108.664 108.800 -0.105 0.000 2.537 135 G HA2 0.557 4.509 3.960 -0.014 0.000 0.273 135 G HA3 0.557 4.509 3.960 -0.014 0.000 0.273 135 G C 0.953 175.745 174.900 -0.179 0.000 1.189 135 G CA -0.012 45.018 45.100 -0.116 0.000 0.881 135 G HN 1.900 nan 8.290 nan 0.000 0.535 136 A N 0.434 123.144 122.820 -0.184 0.000 2.076 136 A HA -0.099 4.213 4.320 -0.014 0.000 0.220 136 A C 2.020 179.411 177.584 -0.321 0.000 1.160 136 A CA 2.077 54.010 52.037 -0.174 0.000 0.653 136 A CB -0.384 18.571 19.000 -0.075 0.000 0.801 136 A HN 0.748 nan 8.150 nan 0.000 0.455 137 D N 0.054 120.098 120.400 -0.595 0.000 2.178 137 D HA -0.121 4.511 4.640 -0.014 0.000 0.201 137 D C 1.733 177.857 176.300 -0.294 0.000 0.980 137 D CA 1.471 55.083 54.000 -0.647 0.000 0.842 137 D CB -0.778 39.748 40.800 -0.457 0.000 0.948 137 D HN 0.266 nan 8.370 nan 0.000 0.472 138 V N 0.631 120.380 119.914 -0.274 0.000 2.427 138 V HA -0.196 3.916 4.120 -0.014 0.000 0.248 138 V C 2.599 178.301 176.094 -0.652 0.000 1.051 138 V CA 0.858 62.986 62.300 -0.286 0.000 1.048 138 V CB -0.499 31.189 31.823 -0.224 0.000 0.666 138 V HN 0.121 nan 8.190 nan 0.000 0.456 139 L N 0.273 121.096 121.223 -0.667 0.000 2.083 139 L HA -0.168 4.164 4.340 -0.014 0.000 0.209 139 L C 2.399 178.831 176.870 -0.731 0.000 1.083 139 L CA 1.989 56.314 54.840 -0.859 0.000 0.752 139 L CB -0.765 41.102 42.059 -0.321 0.000 0.899 139 L HN 0.274 nan 8.230 nan 0.000 0.433 140 K N -1.224 118.798 120.400 -0.629 0.000 2.148 140 K HA -0.154 4.158 4.320 -0.014 0.000 0.204 140 K C 1.897 178.311 176.600 -0.310 0.000 1.050 140 K CA 1.584 57.445 56.287 -0.709 0.000 0.942 140 K CB -0.090 32.133 32.500 -0.462 0.000 0.724 140 K HN 0.546 nan 8.250 nan 0.000 0.446 141 T N -1.868 112.579 114.554 -0.180 0.000 3.051 141 T HA -0.062 4.280 4.350 -0.014 0.000 0.269 141 T C 1.632 176.487 174.700 0.259 0.000 1.127 141 T CA 0.574 62.737 62.100 0.105 0.000 1.107 141 T CB -0.506 68.551 68.868 0.314 0.000 0.898 141 T HN 0.236 nan 8.240 nan 0.000 0.517 142 F N 1.659 121.475 119.950 -0.222 0.000 2.333 142 F HA -0.074 4.448 4.527 -0.009 0.000 0.300 142 F C 2.716 178.482 175.800 -0.056 0.000 1.083 142 F CA 0.561 58.367 58.000 -0.324 0.000 1.395 142 F CB -0.193 38.556 39.000 -0.418 0.000 1.056 142 F HN 0.323 nan 8.300 nan 0.000 0.529 143 Q N -0.513 119.359 119.800 0.121 0.000 2.432 143 Q HA -0.005 4.327 4.340 -0.014 0.000 0.205 143 Q C 0.402 176.461 176.000 0.098 0.000 0.945 143 Q CA 0.372 56.219 55.803 0.072 0.000 0.924 143 Q CB -0.030 28.701 28.738 -0.011 0.000 1.016 143 Q HN 0.082 nan 8.270 nan 0.000 0.503 144 T N 3.612 118.258 114.554 0.153 0.000 2.799 144 T HA 0.137 4.479 4.350 -0.014 0.000 0.296 144 T C -2.374 172.405 174.700 0.131 0.000 0.947 144 T CA -1.128 61.053 62.100 0.135 0.000 1.141 144 T CB 0.564 69.527 68.868 0.158 0.000 0.891 144 T HN -0.034 nan 8.240 nan 0.000 0.533 145 P HA -0.007 nan 4.420 nan 0.000 0.260 145 P C 0.535 177.872 177.300 0.063 0.000 1.172 145 P CA 0.330 63.468 63.100 0.064 0.000 0.760 145 P CB 0.167 31.891 31.700 0.040 0.000 0.773 146 N N 0.182 118.921 118.700 0.065 0.000 2.778 146 N HA -0.205 4.527 4.740 -0.014 0.000 0.249 146 N C 0.544 176.087 175.510 0.056 0.000 1.069 146 N CA 0.581 53.661 53.050 0.050 0.000 0.831 146 N CB -1.281 37.219 38.487 0.022 0.000 1.142 146 N HN 0.300 nan 8.380 nan 0.000 0.573 147 L N -1.214 120.074 121.223 0.108 0.000 2.145 147 L HA 0.197 4.529 4.340 -0.014 0.000 0.201 147 L C 0.161 177.027 176.870 -0.007 0.000 1.075 147 L CA 1.523 56.397 54.840 0.057 0.000 0.773 147 L CB 0.060 42.221 42.059 0.171 0.000 0.936 147 L HN 0.252 nan 8.230 nan 0.000 0.451 148 W N 0.519 121.876 121.300 0.096 0.000 2.656 148 W HA 0.459 5.110 4.660 -0.015 0.000 0.327 148 W C -0.185 176.325 176.519 -0.015 0.000 1.041 148 W CA -0.837 56.550 57.345 0.069 0.000 1.229 148 W CB 0.797 30.251 29.460 -0.010 0.000 1.397 148 W HN -0.293 nan 8.180 nan 0.000 0.479 149 K N 2.590 123.078 120.400 0.147 0.000 2.368 149 K HA 0.001 4.313 4.320 -0.014 0.000 0.282 149 K C 0.651 177.239 176.600 -0.020 0.000 1.035 149 K CA -0.240 56.017 56.287 -0.050 0.000 0.973 149 K CB 0.979 33.250 32.500 -0.380 0.000 0.957 149 K HN 0.455 nan 8.250 nan 0.000 0.474 150 D N 2.390 122.776 120.400 -0.023 0.000 2.149 150 D HA -0.227 4.405 4.640 -0.014 0.000 0.194 150 D C 1.650 177.935 176.300 -0.025 0.000 1.001 150 D CA 1.659 55.643 54.000 -0.027 0.000 0.849 150 D CB 0.035 40.827 40.800 -0.013 0.000 0.939 150 D HN 0.697 nan 8.370 nan 0.000 0.449 151 A N -0.024 122.775 122.820 -0.034 0.000 2.015 151 A HA -0.175 4.137 4.320 -0.014 0.000 0.219 151 A C 1.853 179.503 177.584 0.110 0.000 1.163 151 A CA 1.249 53.292 52.037 0.010 0.000 0.646 151 A CB -0.734 18.261 19.000 -0.008 0.000 0.806 151 A HN 0.420 nan 8.150 nan 0.000 0.448 152 H N -1.021 118.058 119.070 0.014 0.000 2.403 152 H HA 0.082 4.629 4.556 -0.014 0.000 0.298 152 H C 1.948 177.251 175.328 -0.041 0.000 1.059 152 H CA 0.947 57.016 56.048 0.035 0.000 1.363 152 H CB 0.010 29.836 29.762 0.107 0.000 1.410 152 H HN 0.423 nan 8.280 nan 0.000 0.528 153 I N 0.899 121.454 120.570 -0.023 0.000 2.208 153 I HA -0.315 3.847 4.170 -0.014 0.000 0.245 153 I C 2.704 178.711 176.117 -0.183 0.000 1.097 153 I CA 1.340 62.438 61.300 -0.337 0.000 1.363 153 I CB -0.248 37.460 38.000 -0.486 0.000 1.051 153 I HN 0.348 nan 8.210 nan 0.000 0.413 154 Q N 0.969 120.712 119.800 -0.094 0.000 2.050 154 Q HA -0.290 4.042 4.340 -0.014 0.000 0.202 154 Q C 2.187 178.106 176.000 -0.135 0.000 0.980 154 Q CA 2.010 57.747 55.803 -0.110 0.000 0.840 154 Q CB -0.072 28.638 28.738 -0.047 0.000 0.898 154 Q HN 0.495 nan 8.270 nan 0.000 0.424 155 E N -0.006 120.177 120.200 -0.028 0.000 2.106 155 E HA -0.178 4.164 4.350 -0.014 0.000 0.192 155 E C 1.956 178.607 176.600 0.086 0.000 0.984 155 E CA 0.959 57.360 56.400 0.001 0.000 0.806 155 E CB -0.096 29.656 29.700 0.087 0.000 0.750 155 E HN 0.471 nan 8.360 nan 0.000 0.458 156 I N 0.867 121.504 120.570 0.112 0.000 2.179 156 I HA -0.256 3.906 4.170 -0.014 0.000 0.242 156 I C 2.560 178.754 176.117 0.128 0.000 1.088 156 I CA 1.353 62.768 61.300 0.193 0.000 1.357 156 I CB -0.270 37.776 38.000 0.075 0.000 1.051 156 I HN 0.185 nan 8.210 nan 0.000 0.409 157 V N -1.975 117.932 119.914 -0.012 0.000 2.591 157 V HA -0.157 3.955 4.120 -0.014 0.000 0.249 157 V C 2.161 178.183 176.094 -0.121 0.000 1.053 157 V CA 1.625 63.900 62.300 -0.041 0.000 1.068 157 V CB -0.679 31.111 31.823 -0.054 0.000 0.689 157 V HN 0.475 nan 8.190 nan 0.000 0.462 158 E N 0.259 120.292 120.200 -0.280 0.000 2.060 158 E HA -0.116 4.226 4.350 -0.014 0.000 0.189 158 E C 2.046 178.538 176.600 -0.180 0.000 0.974 158 E CA 0.724 56.938 56.400 -0.311 0.000 0.808 158 E CB 0.102 29.482 29.700 -0.533 0.000 0.768 158 E HN 0.449 nan 8.360 nan 0.000 0.453 159 K N -0.622 119.618 120.400 -0.267 0.000 2.314 159 K HA 0.042 4.354 4.320 -0.014 0.000 0.198 159 K C 1.410 177.581 176.600 -0.716 0.000 1.045 159 K CA 0.634 56.611 56.287 -0.516 0.000 0.988 159 K CB 0.209 32.269 32.500 -0.734 0.000 0.783 159 K HN 0.194 nan 8.250 nan 0.000 0.484 160 F N -0.109 119.817 119.950 -0.040 0.000 2.522 160 F HA 0.319 4.838 4.527 -0.014 0.000 0.275 160 F C 1.018 176.840 175.800 0.037 0.000 0.890 160 F CA 0.381 58.380 58.000 -0.001 0.000 1.157 160 F CB 0.434 39.434 39.000 -0.000 0.000 1.117 160 F HN 0.072 nan 8.300 nan 0.000 0.787 161 G N 0.922 109.859 108.800 0.229 0.000 2.428 161 G HA2 0.159 4.111 3.960 -0.014 0.000 0.681 161 G HA3 0.159 4.111 3.960 -0.014 0.000 0.681 161 G C -1.868 173.119 174.900 0.145 0.000 1.340 161 G CA -1.095 44.104 45.100 0.164 0.000 0.915 161 G HN 0.190 nan 8.290 nan 0.000 0.645 162 L N 0.194 121.483 121.223 0.110 0.000 2.408 162 L HA 0.731 5.063 4.340 -0.014 0.000 0.268 162 L C -0.262 176.659 176.870 0.086 0.000 0.986 162 L CA -1.233 53.651 54.840 0.072 0.000 0.820 162 L CB 2.374 44.456 42.059 0.038 0.000 1.303 162 L HN 0.526 nan 8.230 nan 0.000 0.411 163 V N 2.223 122.161 119.914 0.039 0.000 2.407 163 V HA 0.310 4.421 4.120 -0.014 0.000 0.291 163 V C -0.590 175.473 176.094 -0.051 0.000 1.018 163 V CA -0.623 61.693 62.300 0.027 0.000 0.842 163 V CB 1.775 33.595 31.823 -0.006 0.000 0.996 163 V HN 0.853 nan 8.190 nan 0.000 0.426 164 C N 6.693 125.949 119.300 -0.074 0.000 2.322 164 C HA 0.807 5.259 4.460 -0.014 0.000 0.324 164 C C -0.137 174.784 174.990 -0.114 0.000 1.284 164 C CA -0.241 58.714 59.018 -0.104 0.000 1.606 164 C CB 0.622 28.298 27.740 -0.106 0.000 2.251 164 C HN 0.696 nan 8.230 nan 0.000 0.502 165 V N 6.392 126.246 119.914 -0.101 0.000 2.439 165 V HA 0.573 4.685 4.120 -0.014 0.000 0.282 165 V C 1.286 177.338 176.094 -0.070 0.000 1.039 165 V CA 0.136 62.387 62.300 -0.082 0.000 0.913 165 V CB 1.284 33.076 31.823 -0.052 0.000 0.983 165 V HN 1.166 nan 8.190 nan 0.000 0.460 166 G N 4.492 113.257 108.800 -0.059 0.000 2.559 166 G HA2 0.389 4.341 3.960 -0.014 0.000 0.235 166 G HA3 0.389 4.341 3.960 -0.014 0.000 0.235 166 G C -0.201 174.691 174.900 -0.013 0.000 1.266 166 G CA -0.303 44.774 45.100 -0.038 0.000 0.847 166 G HN 0.696 nan 8.290 nan 0.000 0.583 167 R N 0.363 120.876 120.500 0.021 0.000 2.584 167 R HA 0.290 4.622 4.340 -0.014 0.000 0.276 167 R C -0.933 175.456 176.300 0.148 0.000 1.046 167 R CA -0.958 55.185 56.100 0.072 0.000 0.906 167 R CB 2.331 32.657 30.300 0.042 0.000 1.215 167 R HN 0.382 nan 8.270 nan 0.000 0.449 168 V N 2.610 122.586 119.914 0.103 0.000 2.644 168 V HA 0.020 4.132 4.120 -0.014 0.000 0.305 168 V C 1.388 177.525 176.094 0.071 0.000 1.053 168 V CA 2.352 64.692 62.300 0.068 0.000 1.186 168 V CB 0.618 32.461 31.823 0.035 0.000 0.895 168 V HN 1.230 nan 8.190 nan 0.000 0.490 169 S N 2.440 118.132 115.700 -0.012 0.000 2.659 169 S HA -0.219 4.243 4.470 -0.014 0.000 0.264 169 S C 0.138 174.582 174.600 -0.261 0.000 1.310 169 S CA 1.211 59.335 58.200 -0.128 0.000 1.262 169 S CB -1.919 nan 63.200 nan 0.000 1.548 169 S HN 0.994 nan 8.310 nan 0.000 0.657 170 H N 0.158 119.225 119.070 -0.006 0.000 2.569 170 H HA 0.658 5.205 4.556 -0.015 0.000 0.357 170 H C -0.694 174.502 175.328 -0.221 0.000 1.153 170 H CA -0.245 55.793 56.048 -0.016 0.000 1.193 170 H CB 1.600 31.414 29.762 0.086 0.000 1.602 170 H HN 0.333 nan 8.280 nan 0.000 0.523 171 D N 3.038 123.160 120.400 -0.464 0.000 2.441 171 D HA 0.238 4.870 4.640 -0.014 0.000 0.287 171 D C -1.926 173.863 176.300 -0.851 0.000 1.198 171 D CA -2.090 51.609 54.000 -0.501 0.000 0.894 171 D CB 0.949 41.538 40.800 -0.353 0.000 1.070 171 D HN 0.237 nan 8.370 nan 0.000 0.499 172 P HA -0.228 nan 4.420 nan 0.000 0.216 172 P C 1.051 178.229 177.300 -0.204 0.000 1.154 172 P CA 1.293 64.205 63.100 -0.314 0.000 0.865 172 P CB 0.282 31.907 31.700 -0.124 0.000 0.789 173 K N -0.892 119.399 120.400 -0.181 0.000 2.063 173 K HA -0.086 4.226 4.320 -0.014 0.000 0.208 173 K C 2.397 178.946 176.600 -0.085 0.000 1.048 173 K CA 1.706 57.932 56.287 -0.102 0.000 0.928 173 K CB -1.052 31.398 32.500 -0.083 0.000 0.713 173 K HN 0.197 nan 8.250 nan 0.000 0.442 174 G N 0.110 108.821 108.800 -0.148 0.000 2.403 174 G HA2 -0.206 3.746 3.960 -0.014 0.000 0.216 174 G HA3 -0.206 3.746 3.960 -0.014 0.000 0.216 174 G C 1.290 176.221 174.900 0.052 0.000 1.154 174 G CA 0.498 45.557 45.100 -0.069 0.000 0.784 174 G HN 0.315 nan 8.290 nan 0.000 0.538 175 Y N 0.433 120.730 120.300 -0.004 0.000 2.165 175 Y HA -0.117 4.424 4.550 -0.015 0.000 0.286 175 Y C 2.784 178.683 175.900 -0.000 0.000 1.155 175 Y CA 0.408 58.506 58.100 -0.004 0.000 1.164 175 Y CB -0.178 38.267 38.460 -0.025 0.000 0.978 175 Y HN 0.124 nan 8.280 nan 0.000 0.513 176 I N -0.043 120.615 120.570 0.146 0.000 2.179 176 I HA -0.311 3.851 4.170 -0.014 0.000 0.242 176 I C 2.683 178.834 176.117 0.056 0.000 1.088 176 I CA 1.087 62.433 61.300 0.077 0.000 1.357 176 I CB -0.550 37.466 38.000 0.027 0.000 1.051 176 I HN 0.173 nan 8.210 nan 0.000 0.409 177 A N 0.351 123.196 122.820 0.042 0.000 1.933 177 A HA -0.206 4.105 4.320 -0.014 0.000 0.218 177 A C 2.092 179.701 177.584 0.042 0.000 1.175 177 A CA 1.609 53.664 52.037 0.030 0.000 0.628 177 A CB -0.535 18.475 19.000 0.017 0.000 0.814 177 A HN 0.490 nan 8.150 nan 0.000 0.444 178 E N -0.318 119.921 120.200 0.065 0.000 2.502 178 E HA 0.055 4.397 4.350 -0.014 0.000 0.194 178 E C 0.193 176.830 176.600 0.062 0.000 1.062 178 E CA 0.228 56.667 56.400 0.065 0.000 0.867 178 E CB 0.139 29.890 29.700 0.085 0.000 0.888 178 E HN 0.369 nan 8.360 nan 0.000 0.510 179 S N 0.949 116.689 115.700 0.066 0.000 2.474 179 S HA 0.219 4.681 4.470 -0.014 0.000 0.321 179 S C -2.107 172.520 174.600 0.045 0.000 1.080 179 S CA -2.032 56.204 58.200 0.059 0.000 1.106 179 S CB 1.139 64.385 63.200 0.077 0.000 0.984 179 S HN -0.221 nan 8.310 nan 0.000 0.464 180 P HA -0.065 nan 4.420 nan 0.000 0.216 180 P C 1.155 178.474 177.300 0.032 0.000 1.150 180 P CA 1.091 64.207 63.100 0.026 0.000 0.837 180 P CB 0.089 31.802 31.700 0.022 0.000 0.786 181 I N -1.582 119.019 120.570 0.051 0.000 2.202 181 I HA -0.209 3.953 4.170 -0.014 0.000 0.242 181 I C 2.246 178.437 176.117 0.123 0.000 1.091 181 I CA 1.287 62.644 61.300 0.094 0.000 1.368 181 I CB -0.653 37.384 38.000 0.062 0.000 1.058 181 I HN -0.108 nan 8.210 nan 0.000 0.410 182 L N 0.163 121.434 121.223 0.079 0.000 2.056 182 L HA -0.189 4.143 4.340 -0.014 0.000 0.207 182 L C 2.781 179.665 176.870 0.023 0.000 1.078 182 L CA 1.255 56.136 54.840 0.069 0.000 0.749 182 L CB -0.649 41.458 42.059 0.081 0.000 0.901 182 L HN 0.218 nan 8.230 nan 0.000 0.433 183 R N 0.396 120.904 120.500 0.014 0.000 2.091 183 R HA -0.220 4.112 4.340 -0.014 0.000 0.238 183 R C 2.395 178.660 176.300 -0.059 0.000 1.136 183 R CA 1.756 57.848 56.100 -0.014 0.000 0.959 183 R CB -0.224 30.075 30.300 -0.000 0.000 0.856 183 R HN 0.288 nan 8.270 nan 0.000 0.437 184 M N -0.280 119.265 119.600 -0.092 0.000 2.279 184 M HA -0.151 4.320 4.480 -0.014 0.000 0.264 184 M C 0.350 176.394 176.300 -0.426 0.000 1.062 184 M CA 1.658 56.818 55.300 -0.233 0.000 1.099 184 M CB 0.190 32.613 32.600 -0.295 0.000 1.394 184 M HN 0.232 nan 8.290 nan 0.000 0.426 185 H N -0.124 118.846 119.070 -0.166 0.000 2.475 185 H HA 0.133 4.680 4.556 -0.014 0.000 0.276 185 H C 1.199 176.140 175.328 -0.645 0.000 1.126 185 H CA 0.131 55.903 56.048 -0.461 0.000 1.023 185 H CB -0.017 29.615 29.762 -0.217 0.000 1.669 185 H HN 0.657 nan 8.280 nan 0.000 0.573 186 Q N 0.810 120.401 119.800 -0.348 0.000 2.297 186 Q HA -0.165 4.167 4.340 -0.014 0.000 0.208 186 Q C 1.383 177.240 176.000 -0.238 0.000 0.981 186 Q CA 1.383 57.056 55.803 -0.216 0.000 0.876 186 Q CB -0.490 28.195 28.738 -0.089 0.000 0.921 186 Q HN 0.630 nan 8.270 nan 0.000 0.446 187 H N -0.141 118.928 119.070 -0.002 0.000 2.491 187 H HA 0.057 4.605 4.556 -0.013 0.000 0.290 187 H C 0.625 175.920 175.328 -0.055 0.000 1.050 187 H CA 0.946 56.992 56.048 -0.003 0.000 1.309 187 H CB -0.256 29.532 29.762 0.043 0.000 1.392 187 H HN 0.452 nan 8.280 nan 0.000 0.554 188 N N 0.429 119.008 118.700 -0.203 0.000 2.268 188 N HA 0.200 4.932 4.740 -0.014 0.000 0.204 188 N C -0.528 174.818 175.510 -0.274 0.000 1.124 188 N CA -0.134 52.864 53.050 -0.087 0.000 0.838 188 N CB 0.583 39.087 38.487 0.029 0.000 0.994 188 N HN 0.187 nan 8.380 nan 0.000 0.489 189 I N 1.238 121.566 120.570 -0.403 0.000 2.389 189 I HA 0.200 4.362 4.170 -0.014 0.000 0.288 189 I C -0.593 175.241 176.117 -0.472 0.000 0.999 189 I CA -0.666 60.446 61.300 -0.314 0.000 1.129 189 I CB 1.217 39.130 38.000 -0.145 0.000 1.288 189 I HN 0.019 nan 8.210 nan 0.000 0.444 190 H N 7.387 126.455 119.070 -0.003 0.000 2.551 190 H HA 0.424 4.971 4.556 -0.015 0.000 0.321 190 H C -0.653 174.595 175.328 -0.133 0.000 1.028 190 H CA -0.631 55.422 56.048 0.008 0.000 1.215 190 H CB 1.666 31.463 29.762 0.058 0.000 1.414 190 H HN 0.364 nan 8.280 nan 0.000 0.480 191 L N 2.988 124.139 121.223 -0.119 0.000 2.260 191 L HA 0.508 4.840 4.340 -0.014 0.000 0.289 191 L C 0.527 177.088 176.870 -0.515 0.000 1.057 191 L CA -0.565 54.144 54.840 -0.220 0.000 0.811 191 L CB 0.826 42.811 42.059 -0.124 0.000 1.184 191 L HN 0.535 nan 8.230 nan 0.000 0.429 192 A N 4.318 126.863 122.820 -0.459 0.000 2.354 192 A HA 0.982 5.293 4.320 -0.014 0.000 0.321 192 A C -0.939 176.545 177.584 -0.166 0.000 1.125 192 A CA -0.601 51.161 52.037 -0.458 0.000 0.799 192 A CB 1.909 20.720 19.000 -0.315 0.000 1.293 192 A HN 0.684 nan 8.150 nan 0.000 0.452 193 K N -0.018 120.340 120.400 -0.070 0.000 2.639 193 K HA 0.513 4.825 4.320 -0.014 0.000 0.279 193 K C -1.326 175.283 176.600 0.015 0.000 0.976 193 K CA -0.510 55.763 56.287 -0.024 0.000 0.861 193 K CB 0.546 33.028 32.500 -0.030 0.000 1.436 193 K HN 0.827 nan 8.250 nan 0.000 0.400 194 E N 0.232 120.443 120.200 0.019 0.000 2.256 194 E HA 0.529 4.871 4.350 -0.014 0.000 0.267 194 E C -2.182 174.430 176.600 0.021 0.000 0.892 194 E CA -2.378 54.040 56.400 0.030 0.000 0.775 194 E CB 1.729 31.451 29.700 0.038 0.000 1.207 194 E HN 0.333 nan 8.360 nan 0.000 0.420 195 P HA 0.037 nan 4.420 nan 0.000 0.286 195 P C -0.957 176.352 177.300 0.014 0.000 1.577 195 P CA 0.267 63.377 63.100 0.016 0.000 0.805 195 P CB -0.089 31.621 31.700 0.016 0.000 1.706 196 V N -0.413 119.510 119.914 0.016 0.000 2.960 196 V HA 0.404 4.516 4.120 -0.014 0.000 0.315 196 V C -0.070 176.032 176.094 0.012 0.000 1.087 196 V CA -0.830 61.479 62.300 0.015 0.000 0.982 196 V CB 2.459 34.294 31.823 0.021 0.000 1.039 196 V HN -0.111 nan 8.190 nan 0.000 0.437 197 Q N 2.536 122.341 119.800 0.009 0.000 2.368 197 Q HA 0.488 4.820 4.340 -0.014 0.000 0.263 197 Q C -1.137 174.867 176.000 0.006 0.000 1.009 197 Q CA -0.207 55.600 55.803 0.006 0.000 0.818 197 Q CB 0.943 29.681 28.738 0.000 0.000 1.239 197 Q HN 0.725 nan 8.270 nan 0.000 0.464 198 N N 3.937 122.642 118.700 0.008 0.000 2.710 198 N HA 0.130 4.862 4.740 -0.014 0.000 0.244 198 N C -1.404 174.107 175.510 0.002 0.000 1.321 198 N CA -0.263 52.791 53.050 0.007 0.000 0.758 198 N CB 1.322 39.818 38.487 0.016 0.000 1.284 198 N HN 0.565 nan 8.380 nan 0.000 0.530 199 E N 1.472 121.669 120.200 -0.005 0.000 3.012 199 E HA 0.168 4.510 4.350 -0.014 0.000 0.228 199 E C 0.484 177.073 176.600 -0.018 0.000 1.184 199 E CA -0.300 56.098 56.400 -0.004 0.000 1.407 199 E CB 0.868 30.569 29.700 0.003 0.000 1.438 199 E HN 0.572 nan 8.360 nan 0.000 0.435 200 I N -0.155 120.405 120.570 -0.017 0.000 2.396 200 I HA 0.213 4.375 4.170 -0.014 0.000 0.289 200 I C 0.181 176.301 176.117 0.004 0.000 1.056 200 I CA -0.214 61.082 61.300 -0.005 0.000 1.365 200 I CB 0.777 38.784 38.000 0.011 0.000 1.407 200 I HN -0.077 nan 8.210 nan 0.000 0.509 201 S N 5.115 120.843 115.700 0.047 0.000 2.578 201 S HA 0.594 5.056 4.470 -0.014 0.000 0.283 201 S C 1.032 175.667 174.600 0.059 0.000 1.195 201 S CA -0.234 57.995 58.200 0.048 0.000 1.050 201 S CB 1.913 65.152 63.200 0.066 0.000 1.012 201 S HN 0.893 nan 8.310 nan 0.000 0.511 202 A N 2.663 125.495 122.820 0.020 0.000 2.019 202 A HA 0.021 4.333 4.320 -0.014 0.000 0.219 202 A C 2.096 179.668 177.584 -0.020 0.000 1.164 202 A CA 1.859 53.894 52.037 -0.003 0.000 0.644 202 A CB -1.621 17.409 19.000 0.050 0.000 0.805 202 A HN 0.883 nan 8.150 nan 0.000 0.449 203 T N -1.447 113.121 114.554 0.024 0.000 2.746 203 T HA -0.185 4.157 4.350 -0.014 0.000 0.267 203 T C 1.783 176.494 174.700 0.018 0.000 1.039 203 T CA 1.731 63.841 62.100 0.018 0.000 1.142 203 T CB -0.416 68.479 68.868 0.046 0.000 0.866 203 T HN 0.636 nan 8.240 nan 0.000 0.444 204 Y N 1.811 122.091 120.300 -0.035 0.000 2.181 204 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 204 Y C 1.987 177.857 175.900 -0.051 0.000 1.146 204 Y CA 0.696 58.776 58.100 -0.032 0.000 1.164 204 Y CB -0.466 37.980 38.460 -0.024 0.000 0.982 204 Y HN 0.048 nan 8.280 nan 0.000 0.515 205 I N 0.927 121.384 120.570 -0.188 0.000 2.118 205 I HA -0.335 3.827 4.170 -0.014 0.000 0.241 205 I C 2.449 178.358 176.117 -0.345 0.000 1.070 205 I CA 1.670 62.801 61.300 -0.281 0.000 1.327 205 I CB -1.402 36.503 38.000 -0.158 0.000 1.034 205 I HN 0.307 nan 8.210 nan 0.000 0.405 206 R N -0.068 120.242 120.500 -0.318 0.000 2.096 206 R HA -0.178 4.154 4.340 -0.014 0.000 0.235 206 R C 2.385 178.571 176.300 -0.190 0.000 1.127 206 R CA 1.365 57.273 56.100 -0.320 0.000 0.968 206 R CB -0.394 29.750 30.300 -0.260 0.000 0.861 206 R HN 0.349 nan 8.270 nan 0.000 0.440 207 R N 0.809 121.189 120.500 -0.201 0.000 2.075 207 R HA -0.088 4.243 4.340 -0.014 0.000 0.232 207 R C 2.216 178.390 176.300 -0.211 0.000 1.126 207 R CA 1.446 57.452 56.100 -0.155 0.000 0.963 207 R CB -0.232 30.002 30.300 -0.111 0.000 0.858 207 R HN 0.208 nan 8.270 nan 0.000 0.435 208 A N 1.163 123.738 122.820 -0.409 0.000 1.877 208 A HA -0.147 4.165 4.320 -0.014 0.000 0.216 208 A C 2.209 179.679 177.584 -0.191 0.000 1.186 208 A CA 1.365 53.178 52.037 -0.372 0.000 0.620 208 A CB -0.671 17.945 19.000 -0.640 0.000 0.822 208 A HN 0.366 nan 8.150 nan 0.000 0.443 209 L N -0.673 120.445 121.223 -0.175 0.000 2.042 209 L HA -0.164 4.168 4.340 -0.014 0.000 0.210 209 L C 2.788 179.641 176.870 -0.028 0.000 1.076 209 L CA 1.147 55.942 54.840 -0.075 0.000 0.749 209 L CB -0.729 41.303 42.059 -0.045 0.000 0.893 209 L HN 0.512 nan 8.230 nan 0.000 0.432 210 G N -1.213 107.569 108.800 -0.029 0.000 2.448 210 G HA2 -0.225 3.727 3.960 -0.014 0.000 0.219 210 G HA3 -0.225 3.727 3.960 -0.014 0.000 0.219 210 G C 1.410 176.301 174.900 -0.013 0.000 1.127 210 G CA 0.221 45.321 45.100 -0.000 0.000 0.766 210 G HN 0.430 nan 8.290 nan 0.000 0.552 211 Q N -0.559 119.221 119.800 -0.034 0.000 2.320 211 Q HA 0.287 4.619 4.340 -0.014 0.000 0.201 211 Q C 1.643 177.632 176.000 -0.019 0.000 0.910 211 Q CA 0.212 56.001 55.803 -0.024 0.000 0.946 211 Q CB 0.476 29.197 28.738 -0.028 0.000 1.062 211 Q HN 0.458 nan 8.270 nan 0.000 0.503 212 G N 1.084 109.871 108.800 -0.021 0.000 2.148 212 G HA2 -0.303 3.649 3.960 -0.014 0.000 0.254 212 G HA3 -0.303 3.649 3.960 -0.014 0.000 0.254 212 G C 0.030 174.920 174.900 -0.016 0.000 0.981 212 G CA 0.086 45.177 45.100 -0.015 0.000 0.670 212 G HN 0.341 nan 8.290 nan 0.000 0.528 213 Q N 0.041 119.823 119.800 -0.028 0.000 2.256 213 Q HA 0.572 4.904 4.340 -0.014 0.000 0.232 213 Q C 0.604 176.589 176.000 -0.025 0.000 0.965 213 Q CA 0.156 55.948 55.803 -0.019 0.000 0.908 213 Q CB 1.212 29.938 28.738 -0.021 0.000 1.209 213 Q HN 0.315 nan 8.270 nan 0.000 0.489 214 S N -0.235 115.464 115.700 -0.002 0.000 2.584 214 S HA 0.256 4.718 4.470 -0.014 0.000 0.273 214 S C 0.258 174.856 174.600 -0.005 0.000 1.311 214 S CA -0.644 57.552 58.200 -0.007 0.000 1.034 214 S CB 0.669 63.877 63.200 0.013 0.000 0.939 214 S HN 0.509 nan 8.310 nan 0.000 0.513 215 V N 1.728 121.625 119.914 -0.029 0.000 3.166 215 V HA 0.488 4.600 4.120 -0.014 0.000 0.332 215 V C 0.366 176.437 176.094 -0.038 0.000 1.434 215 V CA -0.637 61.655 62.300 -0.013 0.000 1.121 215 V CB -0.828 30.966 31.823 -0.049 0.000 1.062 215 V HN 0.790 nan 8.190 nan 0.000 0.489 216 K N 0.738 121.074 120.400 -0.107 0.000 2.436 216 K HA 0.180 4.492 4.320 -0.014 0.000 0.275 216 K C 0.165 176.608 176.600 -0.262 0.000 0.999 216 K CA 0.582 56.667 56.287 -0.337 0.000 0.980 216 K CB -0.015 32.148 32.500 -0.562 0.000 0.919 216 K HN 0.475 nan 8.250 nan 0.000 0.484 217 Y N 0.328 120.646 120.300 0.030 0.000 4.936 217 Y HA -0.331 4.209 4.550 -0.015 0.000 0.260 217 Y C 0.662 176.580 175.900 0.030 0.000 0.928 217 Y CA 0.513 58.630 58.100 0.029 0.000 1.869 217 Y CB -1.592 36.885 38.460 0.027 0.000 1.344 217 Y HN 0.517 nan 8.280 nan 0.000 0.521 218 L N -0.059 121.228 121.223 0.108 0.000 2.500 218 L HA 0.316 4.648 4.340 -0.014 0.000 0.219 218 L C 0.910 177.806 176.870 0.043 0.000 1.057 218 L CA 0.592 55.481 54.840 0.082 0.000 0.854 218 L CB 0.518 42.631 42.059 0.090 0.000 1.078 218 L HN 0.299 nan 8.230 nan 0.000 0.480 219 I N -3.867 116.715 120.570 0.021 0.000 2.934 219 I HA 0.573 4.735 4.170 -0.014 0.000 0.306 219 I C -2.778 173.342 176.117 0.006 0.000 1.110 219 I CA -2.541 58.769 61.300 0.016 0.000 1.019 219 I CB 2.005 40.012 38.000 0.011 0.000 1.227 219 I HN -0.279 nan 8.210 nan 0.000 0.434 220 P HA 0.099 nan 4.420 nan 0.000 0.267 220 P C -0.317 176.976 177.300 -0.011 0.000 1.200 220 P CA 0.086 63.190 63.100 0.006 0.000 0.772 220 P CB 0.513 32.216 31.700 0.006 0.000 0.855 221 D N 2.071 122.457 120.400 -0.024 0.000 2.158 221 D HA -0.185 4.447 4.640 -0.014 0.000 0.197 221 D C 1.883 178.184 176.300 0.002 0.000 0.995 221 D CA 1.876 55.855 54.000 -0.036 0.000 0.846 221 D CB -0.498 40.284 40.800 -0.031 0.000 0.941 221 D HN 0.380 nan 8.370 nan 0.000 0.456 222 A N 0.452 123.280 122.820 0.014 0.000 1.972 222 A HA -0.114 4.198 4.320 -0.014 0.000 0.219 222 A C 2.522 180.147 177.584 0.068 0.000 1.169 222 A CA 1.029 53.087 52.037 0.035 0.000 0.635 222 A CB -0.520 18.489 19.000 0.016 0.000 0.810 222 A HN 0.159 nan 8.150 nan 0.000 0.446 223 V N 0.152 120.098 119.914 0.054 0.000 2.379 223 V HA -0.228 3.884 4.120 -0.014 0.000 0.245 223 V C 2.385 178.559 176.094 0.132 0.000 1.044 223 V CA 1.835 64.189 62.300 0.090 0.000 1.036 223 V CB -0.659 31.202 31.823 0.063 0.000 0.664 223 V HN 0.572 nan 8.190 nan 0.000 0.453 224 I N 0.114 120.727 120.570 0.072 0.000 2.208 224 I HA -0.256 3.906 4.170 -0.014 0.000 0.245 224 I C 2.547 178.708 176.117 0.074 0.000 1.097 224 I CA 1.842 63.176 61.300 0.057 0.000 1.363 224 I CB -0.691 37.306 38.000 -0.006 0.000 1.051 224 I HN 0.317 nan 8.210 nan 0.000 0.413 225 T N -0.125 114.474 114.554 0.076 0.000 2.708 225 T HA -0.262 4.080 4.350 -0.014 0.000 0.266 225 T C 1.802 176.575 174.700 0.122 0.000 1.037 225 T CA 1.630 63.774 62.100 0.074 0.000 1.146 225 T CB -0.484 68.426 68.868 0.070 0.000 0.865 225 T HN 0.334 nan 8.240 nan 0.000 0.435 226 Y N 1.395 121.740 120.300 0.074 0.000 2.128 226 Y HA -0.120 4.422 4.550 -0.014 0.000 0.284 226 Y C 2.093 178.081 175.900 0.147 0.000 1.154 226 Y CA 1.051 59.240 58.100 0.148 0.000 1.149 226 Y CB -0.436 38.081 38.460 0.096 0.000 0.976 226 Y HN 0.171 nan 8.280 nan 0.000 0.505 227 I N 0.234 120.943 120.570 0.231 0.000 2.208 227 I HA -0.348 3.814 4.170 -0.014 0.000 0.245 227 I C 2.574 178.699 176.117 0.013 0.000 1.097 227 I CA 1.900 63.283 61.300 0.137 0.000 1.363 227 I CB -0.436 37.697 38.000 0.223 0.000 1.051 227 I HN 0.185 nan 8.210 nan 0.000 0.413 228 K N 0.893 121.300 120.400 0.010 0.000 2.026 228 K HA -0.221 4.090 4.320 -0.014 0.000 0.208 228 K C 1.684 178.218 176.600 -0.110 0.000 1.048 228 K CA 1.944 58.210 56.287 -0.036 0.000 0.929 228 K CB -0.056 32.430 32.500 -0.023 0.000 0.713 228 K HN 0.179 nan 8.250 nan 0.000 0.439 229 D N -0.028 120.279 120.400 -0.154 0.000 2.178 229 D HA -0.140 4.491 4.640 -0.014 0.000 0.201 229 D C 1.285 177.258 176.300 -0.545 0.000 0.980 229 D CA 1.102 54.916 54.000 -0.310 0.000 0.842 229 D CB -0.045 40.560 40.800 -0.325 0.000 0.948 229 D HN 0.416 nan 8.370 nan 0.000 0.472 230 H N -0.988 117.866 119.070 -0.361 0.000 2.594 230 H HA 0.282 4.829 4.556 -0.014 0.000 0.279 230 H C 0.977 176.131 175.328 -0.290 0.000 1.042 230 H CA 0.461 56.275 56.048 -0.390 0.000 1.177 230 H CB 0.702 30.045 29.762 -0.699 0.000 1.524 230 H HN 0.068 nan 8.280 nan 0.000 0.537 231 G N 2.007 110.713 108.800 -0.157 0.000 2.323 231 G HA2 -0.280 3.672 3.960 -0.014 0.000 0.292 231 G HA3 -0.280 3.672 3.960 -0.014 0.000 0.292 231 G C 0.180 175.004 174.900 -0.127 0.000 1.040 231 G CA 0.159 45.192 45.100 -0.112 0.000 0.942 231 G HN 0.273 nan 8.290 nan 0.000 0.506 232 L N -1.323 119.804 121.223 -0.160 0.000 2.421 232 L HA 0.479 4.810 4.340 -0.014 0.000 0.263 232 L C 1.460 178.247 176.870 -0.138 0.000 1.122 232 L CA -1.006 53.658 54.840 -0.293 0.000 0.804 232 L CB 0.486 42.263 42.059 -0.470 0.000 1.150 232 L HN 0.396 nan 8.230 nan 0.000 0.457 233 Y N -0.950 119.346 120.300 -0.008 0.000 3.589 233 Y HA -0.244 4.300 4.550 -0.010 0.000 0.218 233 Y C 0.850 176.740 175.900 -0.017 0.000 1.234 233 Y CA 0.327 58.424 58.100 -0.005 0.000 1.576 233 Y CB -2.133 36.324 38.460 -0.005 0.000 1.487 233 Y HN 0.735 nan 8.280 nan 0.000 0.616 234 T N -2.304 112.284 114.554 0.058 0.000 2.899 234 T HA 0.486 4.828 4.350 -0.014 0.000 0.284 234 T C 0.550 175.271 174.700 0.035 0.000 1.004 234 T CA -1.131 60.990 62.100 0.035 0.000 1.043 234 T CB 1.818 70.686 68.868 0.001 0.000 1.013 234 T HN 0.244 nan 8.240 nan 0.000 0.518 235 K N 0.000 120.414 120.400 0.024 0.000 2.780 235 K HA 0.000 4.312 4.320 -0.014 0.000 0.191 235 K CA 0.000 56.299 56.287 0.019 0.000 0.838 235 K CB 0.000 32.506 32.500 0.010 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543