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 1nus_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 YT 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 -0.049 0.000 1.107 3 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 4 R N 1.075 121.534 120.500 -0.069 0.000 2.490 4 R HA 0.485 4.818 4.340 -0.012 0.000 0.280 4 R C -0.258 176.018 176.300 -0.039 0.000 1.077 4 R CA -0.260 55.789 56.100 -0.084 0.000 1.065 4 R CB 0.333 30.586 30.300 -0.078 0.000 1.003 4 R HN 0.627 nan 8.270 nan 0.000 0.470 5 I N 5.107 125.649 120.570 -0.047 0.000 2.618 5 I HA 0.058 4.221 4.170 -0.012 0.000 0.284 5 I C -1.878 174.327 176.117 0.148 0.000 1.146 5 I CA -1.755 59.581 61.300 0.059 0.000 1.425 5 I CB 0.785 38.842 38.000 0.096 0.000 1.383 5 I HN 0.274 nan 8.210 nan 0.000 0.562 6 P HA 0.242 nan 4.420 nan 0.000 0.275 6 P C -1.036 176.354 177.300 0.149 0.000 1.228 6 P CA -0.172 62.998 63.100 0.118 0.000 0.786 6 P CB 1.038 32.785 31.700 0.079 0.000 0.927 7 V N 2.770 122.767 119.914 0.138 0.000 2.808 7 V HA 0.333 4.446 4.120 -0.012 0.000 0.308 7 V C -0.456 175.711 176.094 0.121 0.000 1.099 7 V CA -0.678 61.691 62.300 0.116 0.000 0.920 7 V CB 2.639 34.496 31.823 0.058 0.000 1.014 7 V HN 0.174 nan 8.190 nan 0.000 0.425 8 V N 5.382 125.369 119.914 0.121 0.000 2.448 8 V HA 0.514 4.627 4.120 -0.012 0.000 0.295 8 V C -0.341 175.832 176.094 0.130 0.000 1.025 8 V CA -0.532 61.852 62.300 0.139 0.000 0.859 8 V CB 1.747 33.635 31.823 0.107 0.000 0.988 8 V HN 0.632 nan 8.190 nan 0.000 0.431 9 L N 5.570 126.906 121.223 0.189 0.000 2.275 9 L HA 0.561 4.894 4.340 -0.012 0.000 0.288 9 L C -0.629 176.318 176.870 0.128 0.000 1.046 9 L CA -0.539 54.389 54.840 0.146 0.000 0.805 9 L CB 1.506 43.691 42.059 0.209 0.000 1.193 9 L HN 0.467 nan 8.230 nan 0.000 0.426 10 L N 4.060 125.301 121.223 0.030 0.000 2.325 10 L HA 0.747 5.080 4.340 -0.012 0.000 0.281 10 L C -0.336 176.535 176.870 0.001 0.000 1.004 10 L CA -0.183 54.657 54.840 -0.000 0.000 0.823 10 L CB 1.472 43.489 42.059 -0.070 0.000 1.236 10 L HN 0.617 nan 8.230 nan 0.000 0.415 11 A N 5.026 127.896 122.820 0.083 0.000 2.273 11 A HA 0.658 4.971 4.320 -0.012 0.000 0.315 11 A C -0.557 177.182 177.584 0.258 0.000 1.256 11 A CA -0.447 51.663 52.037 0.123 0.000 0.851 11 A CB 0.436 19.530 19.000 0.157 0.000 1.172 11 A HN 0.784 nan 8.150 nan 0.000 0.508 12 C N 1.761 121.176 119.300 0.193 0.000 2.366 12 C HA 0.991 5.444 4.460 -0.012 0.000 0.345 12 C C 0.963 176.008 174.990 0.092 0.000 1.209 12 C CA 0.831 59.966 59.018 0.195 0.000 2.050 12 C CB 0.702 28.512 27.740 0.116 0.000 2.359 12 C HN 1.430 nan 8.230 nan 0.000 0.527 13 G N 1.539 110.351 108.800 0.021 0.000 2.341 13 G HA2 0.261 4.214 3.960 -0.012 0.000 0.293 13 G HA3 0.261 4.214 3.960 -0.012 0.000 0.293 13 G C 0.338 175.024 174.900 -0.356 0.000 1.298 13 G CA 0.234 45.131 45.100 -0.339 0.000 0.868 13 G HN 0.482 nan 8.290 nan 0.000 0.540 14 S N -1.038 114.412 115.700 -0.416 0.000 2.345 14 S HA 0.124 4.586 4.470 -0.012 0.000 0.220 14 S C 0.936 175.474 174.600 -0.103 0.000 1.031 14 S CA 1.663 59.759 58.200 -0.173 0.000 0.996 14 S CB -0.494 62.659 63.200 -0.079 0.000 0.882 14 S HN 1.169 nan 8.310 nan 0.000 0.445 15 F N 1.506 121.418 119.950 -0.064 0.000 2.797 15 F HA -0.167 4.353 4.527 -0.011 0.000 0.273 15 F C 0.484 176.332 175.800 0.080 0.000 1.020 15 F CA 0.294 58.265 58.000 -0.048 0.000 0.961 15 F CB -1.948 37.002 39.000 -0.083 0.000 1.020 15 F HN 0.293 nan 8.300 nan 0.000 0.840 16 N N 1.727 120.539 118.700 0.186 0.000 2.818 16 N HA 0.225 4.958 4.740 -0.012 0.000 0.301 16 N C -2.727 172.823 175.510 0.068 0.000 1.821 16 N CA -1.322 51.852 53.050 0.207 0.000 0.930 16 N CB 1.371 39.962 38.487 0.174 0.000 1.263 16 N HN 0.111 nan 8.380 nan 0.000 0.487 17 P HA 0.264 nan 4.420 nan 0.000 0.284 17 P C 0.058 177.521 177.300 0.271 0.000 1.287 17 P CA -0.642 62.572 63.100 0.189 0.000 0.824 17 P CB 1.936 33.727 31.700 0.151 0.000 1.180 18 I N 0.797 121.558 120.570 0.318 0.000 2.692 18 I HA 0.087 4.250 4.170 -0.012 0.000 0.284 18 I C 0.454 176.757 176.117 0.310 0.000 1.159 18 I CA 0.645 62.237 61.300 0.486 0.000 1.423 18 I CB 0.606 38.751 38.000 0.241 0.000 1.380 18 I HN 0.495 nan 8.210 nan 0.000 0.580 19 T N 2.488 117.217 114.554 0.291 0.000 2.910 19 T HA 0.348 4.691 4.350 -0.012 0.000 0.287 19 T C 0.815 175.540 174.700 0.042 0.000 1.050 19 T CA -0.849 61.263 62.100 0.020 0.000 1.011 19 T CB 1.241 69.984 68.868 -0.209 0.000 1.195 19 T HN 0.567 nan 8.240 nan 0.000 0.540 20 N N 0.125 118.838 118.700 0.021 0.000 2.223 20 N HA -0.040 4.693 4.740 -0.012 0.000 0.185 20 N C 1.653 177.194 175.510 0.052 0.000 1.016 20 N CA 1.028 54.107 53.050 0.049 0.000 0.863 20 N CB -0.514 38.005 38.487 0.053 0.000 0.983 20 N HN 0.480 nan 8.380 nan 0.000 0.429 21 M N -0.099 119.495 119.600 -0.010 0.000 2.200 21 M HA -0.040 4.432 4.480 -0.012 0.000 0.265 21 M C 1.678 178.032 176.300 0.090 0.000 1.066 21 M CA 1.160 56.461 55.300 0.002 0.000 1.127 21 M CB -1.365 31.197 32.600 -0.062 0.000 1.379 21 M HN 0.302 nan 8.290 nan 0.000 0.420 22 H N -0.257 118.905 119.070 0.152 0.000 2.352 22 H HA -0.088 4.462 4.556 -0.010 0.000 0.299 22 H C 2.147 177.647 175.328 0.286 0.000 1.097 22 H CA 1.147 57.342 56.048 0.245 0.000 1.311 22 H CB 0.025 30.015 29.762 0.379 0.000 1.377 22 H HN 0.240 nan 8.280 nan 0.000 0.504 23 L N -0.030 121.388 121.223 0.325 0.000 2.072 23 L HA -0.132 4.201 4.340 -0.012 0.000 0.205 23 L C 2.649 179.670 176.870 0.252 0.000 1.079 23 L CA 0.761 55.741 54.840 0.233 0.000 0.752 23 L CB -0.200 41.914 42.059 0.090 0.000 0.906 23 L HN 0.120 nan 8.230 nan 0.000 0.436 24 R N 0.795 121.409 120.500 0.190 0.000 2.117 24 R HA -0.224 4.109 4.340 -0.012 0.000 0.243 24 R C 2.251 178.663 176.300 0.186 0.000 1.143 24 R CA 1.817 58.015 56.100 0.163 0.000 0.968 24 R CB -0.626 29.739 30.300 0.109 0.000 0.863 24 R HN 0.304 nan 8.270 nan 0.000 0.444 25 M N -0.899 118.812 119.600 0.185 0.000 2.082 25 M HA -0.218 4.255 4.480 -0.012 0.000 0.258 25 M C 1.516 177.880 176.300 0.107 0.000 1.069 25 M CA 1.980 57.345 55.300 0.108 0.000 1.102 25 M CB -0.248 32.397 32.600 0.075 0.000 1.336 25 M HN 0.194 nan 8.290 nan 0.000 0.404 26 F N 0.875 120.900 119.950 0.125 0.000 2.134 26 F HA -0.218 4.302 4.527 -0.012 0.000 0.299 26 F C 2.568 178.590 175.800 0.369 0.000 1.097 26 F CA 1.534 59.653 58.000 0.198 0.000 1.264 26 F CB -0.497 38.505 39.000 0.004 0.000 1.001 26 F HN 0.208 nan 8.300 nan 0.000 0.479 27 E N 0.026 120.523 120.200 0.495 0.000 2.072 27 E HA -0.144 4.199 4.350 -0.012 0.000 0.191 27 E C 2.576 179.289 176.600 0.188 0.000 0.985 27 E CA 1.227 57.848 56.400 0.368 0.000 0.801 27 E CB -0.873 28.992 29.700 0.274 0.000 0.750 27 E HN 0.235 nan 8.360 nan 0.000 0.452 28 V N 1.782 121.788 119.914 0.155 0.000 2.343 28 V HA -0.249 3.864 4.120 -0.012 0.000 0.247 28 V C 2.472 178.618 176.094 0.088 0.000 1.051 28 V CA 1.821 64.180 62.300 0.098 0.000 1.036 28 V CB -0.865 31.002 31.823 0.073 0.000 0.654 28 V HN 0.246 nan 8.190 nan 0.000 0.451 29 A N 0.063 122.932 122.820 0.082 0.000 1.902 29 A HA -0.257 4.056 4.320 -0.012 0.000 0.217 29 A C 2.403 179.996 177.584 0.015 0.000 1.181 29 A CA 2.095 54.163 52.037 0.052 0.000 0.623 29 A CB -0.563 18.441 19.000 0.007 0.000 0.818 29 A HN 0.502 nan 8.150 nan 0.000 0.443 30 R N -0.378 120.107 120.500 -0.025 0.000 2.073 30 R HA -0.175 4.158 4.340 -0.012 0.000 0.234 30 R C 1.508 177.561 176.300 -0.411 0.000 1.134 30 R CA 1.947 57.852 56.100 -0.326 0.000 0.952 30 R CB -0.390 29.571 30.300 -0.565 0.000 0.850 30 R HN 0.420 nan 8.270 nan 0.000 0.433 31 D N -0.676 119.613 120.400 -0.185 0.000 2.117 31 D HA -0.185 4.448 4.640 -0.012 0.000 0.197 31 D C 1.744 178.033 176.300 -0.018 0.000 0.987 31 D CA 1.526 55.476 54.000 -0.084 0.000 0.829 31 D CB -0.415 40.387 40.800 0.003 0.000 0.961 31 D HN 0.444 nan 8.370 nan 0.000 0.460 32 H N 0.476 119.522 119.070 -0.040 0.000 2.321 32 H HA 0.002 4.552 4.556 -0.010 0.000 0.300 32 H C 2.182 177.520 175.328 0.016 0.000 1.087 32 H CA 1.301 57.351 56.048 0.003 0.000 1.319 32 H CB -0.390 29.377 29.762 0.008 0.000 1.379 32 H HN 0.038 nan 8.280 nan 0.000 0.501 33 L N -0.566 120.628 121.223 -0.048 0.000 2.079 33 L HA -0.219 4.114 4.340 -0.012 0.000 0.210 33 L C 2.330 179.264 176.870 0.108 0.000 1.081 33 L CA 1.730 56.544 54.840 -0.043 0.000 0.752 33 L CB -0.576 41.406 42.059 -0.129 0.000 0.896 33 L HN 0.555 nan 8.230 nan 0.000 0.433 34 H N -1.218 117.828 119.070 -0.039 0.000 2.428 34 H HA -0.149 4.400 4.556 -0.011 0.000 0.296 34 H C 2.248 177.540 175.328 -0.060 0.000 1.062 34 H CA 0.553 56.577 56.048 -0.040 0.000 1.350 34 H CB 0.287 30.012 29.762 -0.063 0.000 1.403 34 H HN 0.313 nan 8.280 nan 0.000 0.533 35 Q N 0.070 119.890 119.800 0.034 0.000 2.291 35 Q HA -0.112 4.221 4.340 -0.012 0.000 0.206 35 Q C 2.398 178.363 176.000 -0.058 0.000 0.976 35 Q CA 1.729 57.514 55.803 -0.030 0.000 0.875 35 Q CB 0.137 28.832 28.738 -0.070 0.000 0.927 35 Q HN 0.532 nan 8.270 nan 0.000 0.450 36 T N -4.329 110.183 114.554 -0.070 0.000 2.995 36 T HA 0.037 4.380 4.350 -0.012 0.000 0.269 36 T C 1.595 176.276 174.700 -0.031 0.000 1.091 36 T CA 0.848 62.927 62.100 -0.035 0.000 1.128 36 T CB -0.109 68.793 68.868 0.056 0.000 0.891 36 T HN 0.427 nan 8.240 nan 0.000 0.492 37 G N 1.951 110.732 108.800 -0.030 0.000 2.179 37 G HA2 -0.331 3.622 3.960 -0.012 0.000 0.260 37 G HA3 -0.331 3.622 3.960 -0.012 0.000 0.260 37 G C 0.755 175.586 174.900 -0.115 0.000 0.977 37 G CA 0.615 45.678 45.100 -0.062 0.000 0.641 37 G HN 0.829 nan 8.290 nan 0.000 0.533 38 M N -2.193 117.293 119.600 -0.191 0.000 2.306 38 M HA 0.650 5.123 4.480 -0.012 0.000 0.292 38 M C -0.065 175.894 176.300 -0.569 0.000 1.018 38 M CA -0.291 54.777 55.300 -0.386 0.000 1.007 38 M CB 0.495 32.802 32.600 -0.489 0.000 1.510 38 M HN 0.058 nan 8.290 nan 0.000 0.537 39 Y N 0.881 121.179 120.300 -0.004 0.000 2.536 39 Y HA 0.608 5.152 4.550 -0.011 0.000 0.347 39 Y C -0.671 175.271 175.900 0.069 0.000 1.000 39 Y CA -0.965 57.149 58.100 0.022 0.000 1.051 39 Y CB 1.674 40.134 38.460 0.001 0.000 1.259 39 Y HN 0.128 nan 8.280 nan 0.000 0.468 40 Q N 1.861 121.808 119.800 0.245 0.000 2.337 40 Q HA 0.552 4.885 4.340 -0.012 0.000 0.264 40 Q C -1.953 174.196 176.000 0.249 0.000 1.007 40 Q CA -0.614 55.290 55.803 0.169 0.000 0.727 40 Q CB 1.531 30.274 28.738 0.009 0.000 1.256 40 Q HN 0.627 nan 8.270 nan 0.000 0.467 41 V N 6.713 126.847 119.914 0.367 0.000 2.470 41 V HA 0.078 4.191 4.120 -0.012 0.000 0.276 41 V C 1.163 177.303 176.094 0.077 0.000 1.040 41 V CA 0.306 62.659 62.300 0.089 0.000 1.008 41 V CB 0.499 32.205 31.823 -0.194 0.000 0.990 41 V HN 0.831 nan 8.190 nan 0.000 0.477 42 I N 1.490 122.135 120.570 0.125 0.000 4.070 42 I HA 0.444 4.607 4.170 -0.012 0.000 0.328 42 I C 0.510 176.760 176.117 0.222 0.000 1.298 42 I CA 0.323 61.701 61.300 0.131 0.000 1.173 42 I CB 0.345 38.405 38.000 0.100 0.000 1.051 42 I HN 0.677 nan 8.210 nan 0.000 0.409 43 Q N 0.643 120.640 119.800 0.328 0.000 2.666 43 Q HA 0.564 4.897 4.340 -0.012 0.000 0.276 43 Q C -1.621 174.626 176.000 0.412 0.000 0.952 43 Q CA -0.604 55.429 55.803 0.385 0.000 0.850 43 Q CB 2.088 30.930 28.738 0.174 0.000 1.512 43 Q HN 0.319 nan 8.270 nan 0.000 0.395 44 G N 2.271 111.167 108.800 0.160 0.000 2.542 44 G HA2 0.739 4.692 3.960 -0.012 0.000 0.311 44 G HA3 0.739 4.692 3.960 -0.012 0.000 0.311 44 G C -1.150 173.644 174.900 -0.176 0.000 1.298 44 G CA -0.491 44.613 45.100 0.006 0.000 0.973 44 G HN 0.498 nan 8.290 nan 0.000 0.487 45 I N 2.475 123.043 120.570 -0.003 0.000 2.466 45 I HA 0.320 4.482 4.170 -0.012 0.000 0.289 45 I C -0.696 175.384 176.117 -0.060 0.000 1.026 45 I CA -0.841 60.376 61.300 -0.137 0.000 1.078 45 I CB 2.211 40.084 38.000 -0.211 0.000 1.249 45 I HN 0.107 nan 8.210 nan 0.000 0.429 46 I N 4.504 124.928 120.570 -0.243 0.000 2.321 46 I HA 0.200 4.363 4.170 -0.012 0.000 0.291 46 I C 0.247 176.218 176.117 -0.244 0.000 0.998 46 I CA 0.057 61.148 61.300 -0.348 0.000 1.227 46 I CB 1.537 39.134 38.000 -0.672 0.000 1.368 46 I HN 0.483 nan 8.210 nan 0.000 0.466 47 S N 9.033 124.688 115.700 -0.074 0.000 2.622 47 S HA 0.504 4.967 4.470 -0.012 0.000 0.283 47 S C -2.561 172.154 174.600 0.192 0.000 1.197 47 S CA -1.371 56.866 58.200 0.061 0.000 1.146 47 S CB 0.753 64.020 63.200 0.112 0.000 1.007 47 S HN 0.242 nan 8.310 nan 0.000 0.478 48 P HA 0.036 nan 4.420 nan 0.000 0.268 48 P C -0.162 177.236 177.300 0.163 0.000 1.204 48 P CA -0.222 63.036 63.100 0.264 0.000 0.768 48 P CB 0.603 32.402 31.700 0.164 0.000 0.842 49 V N 4.153 124.153 119.914 0.143 0.000 2.843 49 V HA -0.006 4.107 4.120 -0.012 0.000 0.305 49 V C 0.843 177.004 176.094 0.112 0.000 1.065 49 V CA -0.199 62.156 62.300 0.092 0.000 1.116 49 V CB 0.233 32.072 31.823 0.028 0.000 0.968 49 V HN 0.612 nan 8.190 nan 0.000 0.487 50 N N 4.122 122.895 118.700 0.121 0.000 2.395 50 N HA -0.042 4.691 4.740 -0.012 0.000 0.246 50 N C 0.632 176.234 175.510 0.154 0.000 1.246 50 N CA 0.057 53.172 53.050 0.108 0.000 0.879 50 N CB 0.847 39.398 38.487 0.108 0.000 1.098 50 N HN 0.694 nan 8.380 nan 0.000 0.444 51 D N 0.983 121.442 120.400 0.099 0.000 2.264 51 D HA -0.126 4.507 4.640 -0.012 0.000 0.208 51 D C 1.529 177.888 176.300 0.099 0.000 0.966 51 D CA 1.364 55.420 54.000 0.094 0.000 0.864 51 D CB -0.108 40.724 40.800 0.052 0.000 0.933 51 D HN 0.741 nan 8.370 nan 0.000 0.499 52 T N -1.863 112.760 114.554 0.115 0.000 3.007 52 T HA -0.206 4.137 4.350 -0.012 0.000 0.270 52 T C 1.108 175.873 174.700 0.108 0.000 1.107 52 T CA -0.090 62.071 62.100 0.101 0.000 1.118 52 T CB -0.654 68.280 68.868 0.109 0.000 0.889 52 T HN 0.008 nan 8.240 nan 0.000 0.506 53 Y N 3.775 124.072 120.300 -0.005 0.000 2.828 53 Y HA 0.372 4.914 4.550 -0.013 0.000 0.359 53 Y C 1.215 177.001 175.900 -0.190 0.000 1.258 53 Y CA -1.297 56.674 58.100 -0.215 0.000 1.652 53 Y CB -0.634 37.722 38.460 -0.173 0.000 1.232 53 Y HN 0.264 nan 8.280 nan 0.000 0.513 54 G N 6.980 115.521 108.800 -0.432 0.000 2.529 54 G HA2 -0.106 3.847 3.960 -0.012 0.000 0.285 54 G HA3 -0.106 3.847 3.960 -0.012 0.000 0.285 54 G C 0.229 174.872 174.900 -0.428 0.000 0.632 54 G CA -0.142 44.737 45.100 -0.368 0.000 2.116 54 G HN 0.392 nan 8.290 nan 0.000 0.538 55 K N 0.967 121.200 120.400 -0.278 0.000 2.164 55 K HA 0.244 4.557 4.320 -0.012 0.000 0.258 55 K C 1.373 177.916 176.600 -0.095 0.000 0.951 55 K CA -0.761 55.406 56.287 -0.200 0.000 0.844 55 K CB 1.635 34.098 32.500 -0.062 0.000 1.099 55 K HN 0.306 nan 8.250 nan 0.000 0.435 56 K N 0.912 121.263 120.400 -0.081 0.000 2.250 56 K HA -0.280 4.033 4.320 -0.012 0.000 0.217 56 K C -0.269 176.323 176.600 -0.015 0.000 1.010 56 K CA 2.236 58.499 56.287 -0.039 0.000 0.937 56 K CB -0.165 32.328 32.500 -0.012 0.000 0.892 56 K HN 0.704 nan 8.250 nan 0.000 0.481 57 D N -2.611 117.794 120.400 0.009 0.000 2.522 57 D HA 0.134 4.767 4.640 -0.012 0.000 0.118 57 D C -1.758 174.589 176.300 0.079 0.000 0.795 57 D CA -0.046 53.974 54.000 0.034 0.000 1.375 57 D CB 0.036 40.855 40.800 0.031 0.000 4.580 57 D HN -0.018 nan 8.370 nan 0.000 0.780 58 L N 1.590 122.867 121.223 0.091 0.000 2.334 58 L HA 0.934 5.267 4.340 -0.012 0.000 0.270 58 L C 1.031 177.979 176.870 0.130 0.000 1.018 58 L CA -0.960 53.962 54.840 0.137 0.000 0.811 58 L CB 1.402 43.540 42.059 0.131 0.000 1.271 58 L HN 0.500 nan 8.230 nan 0.000 0.443 59 A N 1.148 124.067 122.820 0.165 0.000 2.346 59 A HA 0.628 4.941 4.320 -0.012 0.000 0.252 59 A C 0.363 178.027 177.584 0.133 0.000 1.089 59 A CA -0.040 52.055 52.037 0.096 0.000 0.797 59 A CB 0.174 19.178 19.000 0.007 0.000 1.047 59 A HN 0.821 nan 8.150 nan 0.000 0.494 60 A N 0.742 123.649 122.820 0.145 0.000 2.561 60 A HA 0.350 4.663 4.320 -0.012 0.000 0.234 60 A C 1.630 179.249 177.584 0.059 0.000 1.055 60 A CA 0.514 52.589 52.037 0.062 0.000 0.756 60 A CB -0.300 18.673 19.000 -0.045 0.000 0.986 60 A HN 2.010 nan 8.150 nan 0.000 0.505 61 S N 1.118 116.843 115.700 0.041 0.000 2.419 61 S HA -0.278 4.185 4.470 -0.012 0.000 0.235 61 S C 1.662 176.260 174.600 -0.003 0.000 1.019 61 S CA 1.835 60.058 58.200 0.038 0.000 0.982 61 S CB -0.746 62.472 63.200 0.031 0.000 0.789 61 S HN 1.027 nan 8.310 nan 0.000 0.490 62 H N 1.619 120.607 119.070 -0.136 0.000 2.352 62 H HA -0.148 4.401 4.556 -0.011 0.000 0.299 62 H C 2.111 177.347 175.328 -0.152 0.000 1.097 62 H CA 2.401 58.338 56.048 -0.184 0.000 1.311 62 H CB -0.398 29.183 29.762 -0.301 0.000 1.377 62 H HN 0.521 nan 8.280 nan 0.000 0.504 63 H N -0.045 119.030 119.070 0.007 0.000 2.395 63 H HA 0.036 4.585 4.556 -0.012 0.000 0.299 63 H C 2.438 177.653 175.328 -0.188 0.000 1.070 63 H CA 1.247 57.255 56.048 -0.067 0.000 1.356 63 H CB -0.038 29.789 29.762 0.107 0.000 1.401 63 H HN 0.404 nan 8.280 nan 0.000 0.524 64 R N 0.094 120.624 120.500 0.050 0.000 2.092 64 R HA -0.047 4.286 4.340 -0.012 0.000 0.231 64 R C 2.421 178.682 176.300 -0.066 0.000 1.119 64 R CA 0.884 57.009 56.100 0.042 0.000 0.970 64 R CB -0.132 30.242 30.300 0.125 0.000 0.864 64 R HN 0.057 nan 8.270 nan 0.000 0.440 65 V N 1.071 120.916 119.914 -0.116 0.000 2.343 65 V HA -0.243 3.870 4.120 -0.012 0.000 0.247 65 V C 2.450 178.397 176.094 -0.246 0.000 1.051 65 V CA 1.985 64.188 62.300 -0.162 0.000 1.036 65 V CB -0.674 31.057 31.823 -0.154 0.000 0.654 65 V HN 0.395 nan 8.190 nan 0.000 0.451 66 A N -0.446 122.158 122.820 -0.359 0.000 1.883 66 A HA -0.263 4.050 4.320 -0.012 0.000 0.217 66 A C 2.249 179.540 177.584 -0.488 0.000 1.186 66 A CA 2.358 54.115 52.037 -0.468 0.000 0.624 66 A CB -0.515 18.068 19.000 -0.695 0.000 0.822 66 A HN 0.490 nan 8.150 nan 0.000 0.444 67 M N -0.609 118.680 119.600 -0.519 0.000 2.159 67 M HA -0.163 4.310 4.480 -0.012 0.000 0.263 67 M C 2.528 178.712 176.300 -0.194 0.000 1.063 67 M CA 1.423 56.520 55.300 -0.339 0.000 1.110 67 M CB -0.455 32.036 32.600 -0.180 0.000 1.374 67 M HN 0.509 nan 8.290 nan 0.000 0.411 68 A N 0.453 123.161 122.820 -0.188 0.000 1.877 68 A HA -0.201 4.112 4.320 -0.012 0.000 0.216 68 A C 2.131 179.590 177.584 -0.209 0.000 1.186 68 A CA 1.921 53.835 52.037 -0.206 0.000 0.620 68 A CB -0.777 18.060 19.000 -0.272 0.000 0.822 68 A HN 0.479 nan 8.150 nan 0.000 0.443 69 R N -0.213 120.166 120.500 -0.202 0.000 2.096 69 R HA -0.149 4.184 4.340 -0.012 0.000 0.240 69 R C 1.984 178.202 176.300 -0.138 0.000 1.139 69 R CA 1.963 57.962 56.100 -0.169 0.000 0.952 69 R CB -0.511 29.699 30.300 -0.150 0.000 0.854 69 R HN 0.509 nan 8.270 nan 0.000 0.436 70 L N 0.181 121.325 121.223 -0.132 0.000 2.046 70 L HA -0.120 4.213 4.340 -0.012 0.000 0.208 70 L C 2.781 179.607 176.870 -0.073 0.000 1.077 70 L CA 1.301 56.092 54.840 -0.081 0.000 0.747 70 L CB -0.604 41.419 42.059 -0.060 0.000 0.896 70 L HN 0.374 nan 8.230 nan 0.000 0.432 71 A N -0.004 122.761 122.820 -0.091 0.000 1.972 71 A HA -0.130 4.183 4.320 -0.012 0.000 0.219 71 A C 2.078 179.597 177.584 -0.110 0.000 1.169 71 A CA 1.361 53.350 52.037 -0.080 0.000 0.635 71 A CB -0.600 18.353 19.000 -0.078 0.000 0.810 71 A HN 0.427 nan 8.150 nan 0.000 0.446 72 L N -0.832 120.298 121.223 -0.155 0.000 2.591 72 L HA 0.017 4.350 4.340 -0.012 0.000 0.228 72 L C 2.253 179.039 176.870 -0.140 0.000 1.133 72 L CA 0.162 54.885 54.840 -0.195 0.000 0.880 72 L CB -0.159 41.734 42.059 -0.276 0.000 1.033 72 L HN 0.345 nan 8.230 nan 0.000 0.450 73 Q N 0.856 120.600 119.800 -0.094 0.000 2.135 73 Q HA -0.178 4.155 4.340 -0.012 0.000 0.204 73 Q C 2.057 178.030 176.000 -0.045 0.000 0.981 73 Q CA 2.148 57.915 55.803 -0.061 0.000 0.856 73 Q CB -0.191 28.525 28.738 -0.037 0.000 0.902 73 Q HN 0.490 nan 8.270 nan 0.000 0.425 74 T N -2.930 111.600 114.554 -0.039 0.000 3.272 74 T HA 0.251 4.594 4.350 -0.012 0.000 0.250 74 T C 0.383 175.075 174.700 -0.013 0.000 1.082 74 T CA 0.151 62.242 62.100 -0.014 0.000 0.968 74 T CB 0.095 68.964 68.868 0.001 0.000 1.015 74 T HN 0.071 nan 8.240 nan 0.000 0.563 75 S N 1.673 117.340 115.700 -0.057 0.000 2.475 75 S HA 0.400 4.863 4.470 -0.012 0.000 0.298 75 S C 0.336 174.921 174.600 -0.025 0.000 1.119 75 S CA -0.680 57.481 58.200 -0.066 0.000 1.085 75 S CB 1.096 64.144 63.200 -0.253 0.000 1.028 75 S HN 0.486 nan 8.310 nan 0.000 0.489 76 D N 3.224 123.685 120.400 0.102 0.000 2.340 76 D HA 0.079 4.712 4.640 -0.012 0.000 0.217 76 D C 0.906 177.330 176.300 0.207 0.000 1.081 76 D CA -0.096 53.978 54.000 0.123 0.000 0.842 76 D CB -0.111 40.770 40.800 0.135 0.000 0.934 76 D HN 0.734 nan 8.370 nan 0.000 0.511 77 W N 0.145 121.415 121.300 -0.050 0.000 2.121 77 W HA 0.392 5.043 4.660 -0.014 0.000 0.275 77 W C -0.961 175.499 176.519 -0.099 0.000 0.903 77 W CA -0.527 56.789 57.345 -0.049 0.000 1.253 77 W CB -0.163 29.289 29.460 -0.012 0.000 1.016 77 W HN -0.242 nan 8.180 nan 0.000 0.537 78 I N 4.178 124.289 120.570 -0.765 0.000 2.404 78 I HA 0.491 4.654 4.170 -0.012 0.000 0.293 78 I C 0.106 175.900 176.117 -0.538 0.000 0.992 78 I CA -0.930 59.822 61.300 -0.913 0.000 1.149 78 I CB 1.816 38.992 38.000 -1.373 0.000 1.315 78 I HN -0.140 nan 8.210 nan 0.000 0.446 79 R N 4.738 124.978 120.500 -0.434 0.000 2.837 79 R HA 0.784 5.117 4.340 -0.012 0.000 0.271 79 R C -1.740 174.382 176.300 -0.296 0.000 0.993 79 R CA -0.761 55.161 56.100 -0.296 0.000 0.931 79 R CB 2.185 32.380 30.300 -0.176 0.000 1.206 79 R HN 0.373 nan 8.270 nan 0.000 0.474 80 V N 1.032 120.804 119.914 -0.238 0.000 2.743 80 V HA 0.356 4.469 4.120 -0.012 0.000 0.301 80 V C -0.989 175.037 176.094 -0.112 0.000 1.057 80 V CA -0.170 62.000 62.300 -0.215 0.000 1.006 80 V CB 1.561 33.256 31.823 -0.214 0.000 1.024 80 V HN 0.901 nan 8.190 nan 0.000 0.473 81 D N 6.085 126.451 120.400 -0.057 0.000 2.575 81 D HA 0.433 5.066 4.640 -0.012 0.000 0.250 81 D C -2.146 174.221 176.300 0.112 0.000 1.279 81 D CA -1.475 52.565 54.000 0.067 0.000 0.925 81 D CB 2.610 43.502 40.800 0.153 0.000 1.261 81 D HN 0.412 nan 8.370 nan 0.000 0.567 82 P HA -0.024 nan 4.420 nan 0.000 0.241 82 P C 1.546 178.906 177.300 0.101 0.000 1.191 82 P CA -0.073 63.068 63.100 0.068 0.000 0.771 82 P CB 0.227 31.936 31.700 0.016 0.000 0.929 83 W N 2.763 124.066 121.300 0.006 0.000 2.280 83 W HA -0.271 4.382 4.660 -0.013 0.000 0.332 83 W C 2.371 178.825 176.519 -0.107 0.000 1.300 83 W CA 2.765 60.068 57.345 -0.070 0.000 1.274 83 W CB -0.746 28.641 29.460 -0.122 0.000 1.141 83 W HN 0.047 nan 8.180 nan 0.000 0.474 84 E N -0.282 120.004 120.200 0.143 0.000 2.085 84 E HA -0.283 4.060 4.350 -0.012 0.000 0.194 84 E C 2.201 178.673 176.600 -0.214 0.000 0.994 84 E CA 2.340 58.682 56.400 -0.095 0.000 0.801 84 E CB -0.489 29.308 29.700 0.161 0.000 0.743 84 E HN 0.343 nan 8.360 nan 0.000 0.453 85 S N -0.406 115.239 115.700 -0.092 0.000 2.489 85 S HA -0.049 4.414 4.470 -0.012 0.000 0.228 85 S C 1.497 176.020 174.600 -0.128 0.000 0.995 85 S CA 0.704 58.862 58.200 -0.071 0.000 0.934 85 S CB -0.006 63.190 63.200 -0.007 0.000 0.771 85 S HN 0.294 nan 8.310 nan 0.000 0.522 86 E N 0.618 120.693 120.200 -0.209 0.000 2.442 86 E HA 0.097 4.440 4.350 -0.012 0.000 0.195 86 E C 0.195 176.615 176.600 -0.300 0.000 1.030 86 E CA 0.011 56.282 56.400 -0.214 0.000 0.869 86 E CB 0.122 29.707 29.700 -0.191 0.000 0.857 86 E HN 0.470 nan 8.360 nan 0.000 0.505 87 Q N -0.049 119.485 119.800 -0.444 0.000 2.421 87 Q HA 0.084 4.417 4.340 -0.012 0.000 0.255 87 Q C 1.007 176.866 176.000 -0.234 0.000 1.013 87 Q CA 0.172 55.712 55.803 -0.439 0.000 0.895 87 Q CB 0.743 29.122 28.738 -0.598 0.000 1.271 87 Q HN 0.150 nan 8.270 nan 0.000 0.460 88 A N 2.098 124.811 122.820 -0.178 0.000 2.032 88 A HA -0.185 4.128 4.320 -0.012 0.000 0.221 88 A C 0.733 178.279 177.584 -0.063 0.000 1.165 88 A CA 2.108 54.085 52.037 -0.099 0.000 0.645 88 A CB -0.062 18.892 19.000 -0.075 0.000 0.807 88 A HN 0.739 nan 8.150 nan 0.000 0.453 89 Q N -4.556 115.201 119.800 -0.071 0.000 2.738 89 Q HA 0.364 4.697 4.340 -0.012 0.000 0.301 89 Q C -0.880 175.142 176.000 0.036 0.000 0.901 89 Q CA -1.106 54.705 55.803 0.014 0.000 0.756 89 Q CB 0.152 28.923 28.738 0.056 0.000 1.463 89 Q HN 0.286 nan 8.270 nan 0.000 0.432 90 W N 2.663 123.946 121.300 -0.030 0.000 2.314 90 W HA 0.241 4.893 4.660 -0.012 0.000 0.339 90 W C -0.749 175.751 176.519 -0.032 0.000 1.293 90 W CA 0.537 57.873 57.345 -0.016 0.000 1.288 90 W CB 0.553 30.061 29.460 0.081 0.000 1.186 90 W HN 0.696 nan 8.180 nan 0.000 0.566 91 M N 5.084 124.074 119.600 -1.017 0.000 2.464 91 M HA 0.301 4.774 4.480 -0.012 0.000 0.308 91 M C -0.643 174.737 176.300 -1.534 0.000 1.127 91 M CA -0.679 54.035 55.300 -0.977 0.000 0.913 91 M CB 1.576 33.896 32.600 -0.466 0.000 1.689 91 M HN 0.470 nan 8.290 nan 0.000 0.445 92 E N 1.635 121.123 120.200 -1.187 0.000 2.415 92 E HA 0.055 4.398 4.350 -0.012 0.000 0.262 92 E C 0.691 177.036 176.600 -0.426 0.000 1.038 92 E CA 0.405 56.322 56.400 -0.805 0.000 0.921 92 E CB 0.778 30.291 29.700 -0.311 0.000 0.950 92 E HN 0.704 nan 8.360 nan 0.000 0.438 93 T N 1.257 115.685 114.554 -0.211 0.000 2.699 93 T HA -0.202 4.141 4.350 -0.012 0.000 0.268 93 T C 1.802 176.455 174.700 -0.077 0.000 1.036 93 T CA 1.155 63.230 62.100 -0.041 0.000 1.147 93 T CB -0.103 68.899 68.868 0.223 0.000 0.862 93 T HN 0.319 nan 8.240 nan 0.000 0.446 94 V N 1.348 121.195 119.914 -0.111 0.000 2.469 94 V HA -0.230 3.883 4.120 -0.012 0.000 0.251 94 V C 2.251 178.221 176.094 -0.206 0.000 1.064 94 V CA 1.801 63.987 62.300 -0.191 0.000 1.066 94 V CB -0.425 31.197 31.823 -0.334 0.000 0.667 94 V HN 0.502 nan 8.190 nan 0.000 0.461 95 K N -0.808 119.475 120.400 -0.196 0.000 2.103 95 K HA -0.061 4.252 4.320 -0.012 0.000 0.204 95 K C 1.940 178.518 176.600 -0.037 0.000 1.052 95 K CA 1.400 57.626 56.287 -0.101 0.000 0.945 95 K CB -0.222 32.222 32.500 -0.093 0.000 0.722 95 K HN 0.455 nan 8.250 nan 0.000 0.443 96 V N 1.896 121.796 119.914 -0.024 0.000 2.427 96 V HA -0.209 3.904 4.120 -0.012 0.000 0.248 96 V C 2.187 178.278 176.094 -0.005 0.000 1.051 96 V CA 1.418 63.773 62.300 0.092 0.000 1.048 96 V CB -0.417 31.500 31.823 0.157 0.000 0.666 96 V HN 0.244 nan 8.190 nan 0.000 0.456 97 L N -0.491 120.606 121.223 -0.210 0.000 2.017 97 L HA -0.184 4.149 4.340 -0.012 0.000 0.208 97 L C 2.820 179.448 176.870 -0.404 0.000 1.073 97 L CA 1.767 56.293 54.840 -0.522 0.000 0.745 97 L CB -0.542 40.770 42.059 -1.246 0.000 0.894 97 L HN 0.217 nan 8.230 nan 0.000 0.432 98 R N -1.187 119.176 120.500 -0.229 0.000 2.083 98 R HA -0.251 4.082 4.340 -0.012 0.000 0.237 98 R C 2.315 178.608 176.300 -0.011 0.000 1.137 98 R CA 1.864 58.006 56.100 0.070 0.000 0.951 98 R CB -0.714 29.642 30.300 0.093 0.000 0.851 98 R HN 0.407 nan 8.270 nan 0.000 0.434 99 H N 0.214 119.129 119.070 -0.260 0.000 2.290 99 H HA -0.129 4.420 4.556 -0.012 0.000 0.298 99 H C 1.948 176.947 175.328 -0.548 0.000 1.087 99 H CA 1.903 57.618 56.048 -0.554 0.000 1.291 99 H CB -0.150 28.888 29.762 -1.206 0.000 1.369 99 H HN 0.259 nan 8.280 nan 0.000 0.492 100 H N -1.484 117.334 119.070 -0.420 0.000 2.457 100 H HA -0.106 4.444 4.556 -0.011 0.000 0.294 100 H C 2.104 177.306 175.328 -0.210 0.000 1.064 100 H CA 1.481 57.317 56.048 -0.354 0.000 1.330 100 H CB -0.286 29.381 29.762 -0.158 0.000 1.395 100 H HN 0.593 nan 8.280 nan 0.000 0.541 101 H N 0.613 119.639 119.070 -0.074 0.000 2.326 101 H HA -0.052 4.497 4.556 -0.012 0.000 0.301 101 H C 2.264 177.556 175.328 -0.059 0.000 1.081 101 H CA 1.782 57.852 56.048 0.037 0.000 1.334 101 H CB 0.196 30.108 29.762 0.251 0.000 1.385 101 H HN 0.030 nan 8.280 nan 0.000 0.504 102 S N 0.274 115.888 115.700 -0.143 0.000 2.370 102 S HA -0.203 4.260 4.470 -0.012 0.000 0.226 102 S C 2.018 176.444 174.600 -0.290 0.000 1.033 102 S CA 1.486 59.559 58.200 -0.212 0.000 1.011 102 S CB -0.240 62.847 63.200 -0.189 0.000 0.852 102 S HN 0.455 nan 8.310 nan 0.000 0.457 103 K N 1.128 121.287 120.400 -0.401 0.000 2.020 103 K HA -0.100 4.213 4.320 -0.012 0.000 0.212 103 K C 2.004 178.476 176.600 -0.212 0.000 1.050 103 K CA 1.318 57.398 56.287 -0.346 0.000 0.929 103 K CB -0.359 31.885 32.500 -0.427 0.000 0.714 103 K HN 0.269 nan 8.250 nan 0.000 0.443 104 L N 1.222 122.327 121.223 -0.197 0.000 2.081 104 L HA -0.177 4.156 4.340 -0.012 0.000 0.212 104 L C 1.399 178.172 176.870 -0.163 0.000 1.080 104 L CA 0.619 55.369 54.840 -0.150 0.000 0.754 104 L CB -0.476 41.497 42.059 -0.143 0.000 0.893 104 L HN 0.215 nan 8.230 nan 0.000 0.433 127 V N 3.624 123.550 119.914 0.020 0.000 2.394 127 V HA 0.496 4.609 4.120 -0.012 0.000 0.282 127 V C -1.991 174.137 176.094 0.057 0.000 1.031 127 V CA -1.406 60.906 62.300 0.020 0.000 0.881 127 V CB 1.272 33.102 31.823 0.011 0.000 0.982 127 V HN 0.456 nan 8.190 nan 0.000 0.451 128 P HA 0.329 nan 4.420 nan 0.000 0.277 128 P C -0.549 176.836 177.300 0.143 0.000 1.240 128 P CA -0.534 62.624 63.100 0.095 0.000 0.798 128 P CB 1.110 32.859 31.700 0.082 0.000 0.979 129 E N 0.636 120.933 120.200 0.161 0.000 2.289 129 E HA 0.255 4.598 4.350 -0.012 0.000 0.278 129 E C -0.512 176.203 176.600 0.193 0.000 1.032 129 E CA -0.659 55.854 56.400 0.189 0.000 0.854 129 E CB 0.643 30.445 29.700 0.171 0.000 1.046 129 E HN 0.267 nan 8.360 nan 0.000 0.409 130 L N 4.053 125.442 121.223 0.277 0.000 2.264 130 L HA 0.289 4.622 4.340 -0.012 0.000 0.289 130 L C -0.901 176.107 176.870 0.229 0.000 1.044 130 L CA 0.061 55.051 54.840 0.251 0.000 0.807 130 L CB 0.418 42.671 42.059 0.323 0.000 1.192 130 L HN 0.348 nan 8.230 nan 0.000 0.425 131 K N 4.809 125.285 120.400 0.126 0.000 2.316 131 K HA 0.457 4.770 4.320 -0.012 0.000 0.251 131 K C -1.357 175.271 176.600 0.046 0.000 0.934 131 K CA -1.100 55.247 56.287 0.101 0.000 0.802 131 K CB 2.427 34.958 32.500 0.053 0.000 1.171 131 K HN 0.425 nan 8.250 nan 0.000 0.426 132 L N 3.614 124.864 121.223 0.045 0.000 2.313 132 L HA 0.237 4.570 4.340 -0.012 0.000 0.282 132 L C -1.043 175.818 176.870 -0.015 0.000 1.092 132 L CA -0.432 54.415 54.840 0.012 0.000 0.831 132 L CB 0.450 42.533 42.059 0.040 0.000 1.159 132 L HN 0.469 nan 8.230 nan 0.000 0.442 133 L N 7.341 128.520 121.223 -0.073 0.000 2.282 133 L HA 0.689 5.022 4.340 -0.012 0.000 0.288 133 L C -0.417 176.378 176.870 -0.126 0.000 1.033 133 L CA -0.041 54.710 54.840 -0.147 0.000 0.807 133 L CB 0.738 42.595 42.059 -0.338 0.000 1.209 133 L HN 0.918 nan 8.230 nan 0.000 0.423 134 C N 1.847 121.083 119.300 -0.106 0.000 3.332 134 C HA 0.946 5.399 4.460 -0.012 0.000 0.329 134 C C 0.442 175.373 174.990 -0.099 0.000 1.434 134 C CA -0.356 58.607 59.018 -0.092 0.000 1.314 134 C CB 0.977 28.664 27.740 -0.088 0.000 1.664 134 C HN 1.094 nan 8.230 nan 0.000 0.457 135 G N -0.140 108.600 108.800 -0.099 0.000 2.504 135 G HA2 0.562 4.515 3.960 -0.012 0.000 0.288 135 G HA3 0.562 4.515 3.960 -0.012 0.000 0.288 135 G C 0.934 175.736 174.900 -0.164 0.000 1.182 135 G CA -0.035 44.998 45.100 -0.112 0.000 0.894 135 G HN 1.878 nan 8.290 nan 0.000 0.521 136 A N 0.414 123.137 122.820 -0.162 0.000 2.076 136 A HA -0.095 4.218 4.320 -0.012 0.000 0.220 136 A C 2.010 179.440 177.584 -0.258 0.000 1.160 136 A CA 2.096 54.055 52.037 -0.130 0.000 0.653 136 A CB -0.368 18.611 19.000 -0.036 0.000 0.801 136 A HN 0.730 nan 8.150 nan 0.000 0.455 137 D N 0.070 120.136 120.400 -0.557 0.000 2.144 137 D HA -0.117 4.516 4.640 -0.012 0.000 0.200 137 D C 1.773 177.892 176.300 -0.301 0.000 0.978 137 D CA 1.449 55.064 54.000 -0.640 0.000 0.833 137 D CB -0.909 39.568 40.800 -0.537 0.000 0.961 137 D HN 0.252 nan 8.370 nan 0.000 0.470 138 V N 0.711 120.459 119.914 -0.277 0.000 2.343 138 V HA -0.214 3.899 4.120 -0.012 0.000 0.247 138 V C 2.667 178.382 176.094 -0.632 0.000 1.051 138 V CA 1.032 63.151 62.300 -0.301 0.000 1.036 138 V CB -0.573 31.109 31.823 -0.234 0.000 0.654 138 V HN 0.115 nan 8.190 nan 0.000 0.451 139 L N 0.258 121.118 121.223 -0.605 0.000 2.079 139 L HA -0.195 4.138 4.340 -0.012 0.000 0.210 139 L C 2.431 178.915 176.870 -0.644 0.000 1.081 139 L CA 2.080 56.477 54.840 -0.738 0.000 0.752 139 L CB -0.709 41.225 42.059 -0.209 0.000 0.896 139 L HN 0.287 nan 8.230 nan 0.000 0.433 140 K N -1.252 118.796 120.400 -0.587 0.000 2.148 140 K HA -0.158 4.155 4.320 -0.012 0.000 0.204 140 K C 1.893 178.270 176.600 -0.371 0.000 1.050 140 K CA 1.586 57.410 56.287 -0.772 0.000 0.942 140 K CB -0.109 32.033 32.500 -0.597 0.000 0.724 140 K HN 0.559 nan 8.250 nan 0.000 0.446 141 T N -1.604 112.794 114.554 -0.260 0.000 3.007 141 T HA -0.075 4.268 4.350 -0.012 0.000 0.270 141 T C 1.496 176.277 174.700 0.134 0.000 1.107 141 T CA 0.415 62.512 62.100 -0.004 0.000 1.118 141 T CB -0.344 68.630 68.868 0.177 0.000 0.889 141 T HN 0.035 nan 8.240 nan 0.000 0.506 142 F N 2.183 122.030 119.950 -0.172 0.000 2.250 142 F HA 0.060 4.583 4.527 -0.007 0.000 0.301 142 F C 2.493 178.274 175.800 -0.032 0.000 1.077 142 F CA 0.391 58.237 58.000 -0.256 0.000 1.348 142 F CB -0.928 37.850 39.000 -0.369 0.000 1.040 142 F HN 0.340 nan 8.300 nan 0.000 0.509 143 Q N -0.948 118.927 119.800 0.125 0.000 2.472 143 Q HA -0.006 4.327 4.340 -0.012 0.000 0.208 143 Q C 0.426 176.485 176.000 0.098 0.000 0.958 143 Q CA 0.460 56.311 55.803 0.080 0.000 0.932 143 Q CB -0.177 28.562 28.738 0.002 0.000 1.007 143 Q HN 0.130 nan 8.270 nan 0.000 0.508 144 T N 3.363 118.004 114.554 0.145 0.000 2.779 144 T HA 0.167 4.510 4.350 -0.012 0.000 0.296 144 T C -2.389 172.394 174.700 0.140 0.000 0.938 144 T CA -1.239 60.939 62.100 0.129 0.000 1.119 144 T CB 0.718 69.671 68.868 0.142 0.000 0.891 144 T HN -0.044 nan 8.240 nan 0.000 0.526 145 P HA 0.058 nan 4.420 nan 0.000 0.261 145 P C 0.640 177.984 177.300 0.074 0.000 1.183 145 P CA 0.247 63.392 63.100 0.076 0.000 0.761 145 P CB 0.247 31.976 31.700 0.048 0.000 0.785 146 N N 0.049 118.796 118.700 0.078 0.000 2.955 146 N HA -0.200 4.533 4.740 -0.012 0.000 0.230 146 N C 0.723 176.272 175.510 0.065 0.000 0.891 146 N CA 0.717 53.802 53.050 0.059 0.000 1.002 146 N CB -1.363 37.141 38.487 0.028 0.000 1.063 146 N HN 0.282 nan 8.380 nan 0.000 0.601 147 L N -0.461 120.829 121.223 0.112 0.000 2.005 147 L HA 0.073 4.406 4.340 -0.012 0.000 0.207 147 L C 0.372 177.232 176.870 -0.017 0.000 1.072 147 L CA 1.822 56.699 54.840 0.063 0.000 0.744 147 L CB -0.085 42.094 42.059 0.200 0.000 0.895 147 L HN 0.286 nan 8.230 nan 0.000 0.433 148 W N -0.274 121.112 121.300 0.143 0.000 2.736 148 W HA 0.467 5.119 4.660 -0.013 0.000 0.335 148 W C -0.142 176.398 176.519 0.035 0.000 1.059 148 W CA -0.852 56.578 57.345 0.142 0.000 1.226 148 W CB 0.802 30.362 29.460 0.166 0.000 1.416 148 W HN -0.315 nan 8.180 nan 0.000 0.505 149 K N 2.164 122.668 120.400 0.173 0.000 2.276 149 K HA 0.043 4.356 4.320 -0.012 0.000 0.283 149 K C 0.521 177.135 176.600 0.024 0.000 1.044 149 K CA -0.379 55.887 56.287 -0.036 0.000 0.944 149 K CB 1.038 33.301 32.500 -0.395 0.000 1.012 149 K HN 0.411 nan 8.250 nan 0.000 0.472 150 D N 2.327 122.734 120.400 0.012 0.000 2.172 150 D HA -0.225 4.408 4.640 -0.012 0.000 0.196 150 D C 1.638 177.936 176.300 -0.003 0.000 0.999 150 D CA 1.572 55.571 54.000 -0.001 0.000 0.856 150 D CB -0.002 40.800 40.800 0.002 0.000 0.934 150 D HN 0.693 nan 8.370 nan 0.000 0.453 151 A N -0.064 122.755 122.820 -0.002 0.000 2.015 151 A HA -0.179 4.134 4.320 -0.012 0.000 0.219 151 A C 1.853 179.526 177.584 0.149 0.000 1.163 151 A CA 1.252 53.314 52.037 0.041 0.000 0.646 151 A CB -0.711 18.307 19.000 0.030 0.000 0.806 151 A HN 0.426 nan 8.150 nan 0.000 0.448 152 H N -0.908 118.187 119.070 0.042 0.000 2.372 152 H HA 0.076 4.625 4.556 -0.012 0.000 0.301 152 H C 1.981 177.301 175.328 -0.013 0.000 1.065 152 H CA 0.951 57.045 56.048 0.076 0.000 1.364 152 H CB -0.003 29.869 29.762 0.183 0.000 1.406 152 H HN 0.407 nan 8.280 nan 0.000 0.521 153 I N 0.978 121.550 120.570 0.003 0.000 2.163 153 I HA -0.335 3.828 4.170 -0.012 0.000 0.243 153 I C 2.713 178.674 176.117 -0.260 0.000 1.085 153 I CA 1.462 62.528 61.300 -0.389 0.000 1.347 153 I CB -0.338 37.351 38.000 -0.517 0.000 1.044 153 I HN 0.371 nan 8.210 nan 0.000 0.408 154 Q N 1.090 120.809 119.800 -0.135 0.000 2.050 154 Q HA -0.278 4.055 4.340 -0.012 0.000 0.202 154 Q C 2.211 178.103 176.000 -0.181 0.000 0.980 154 Q CA 1.921 57.634 55.803 -0.150 0.000 0.840 154 Q CB -0.099 28.596 28.738 -0.072 0.000 0.898 154 Q HN 0.470 nan 8.270 nan 0.000 0.424 155 E N 0.078 120.239 120.200 -0.065 0.000 2.110 155 E HA -0.193 4.150 4.350 -0.012 0.000 0.193 155 E C 2.017 178.631 176.600 0.023 0.000 0.988 155 E CA 1.116 57.489 56.400 -0.045 0.000 0.804 155 E CB -0.117 29.615 29.700 0.054 0.000 0.745 155 E HN 0.481 nan 8.360 nan 0.000 0.458 156 I N 0.352 120.972 120.570 0.083 0.000 2.163 156 I HA -0.275 3.888 4.170 -0.012 0.000 0.243 156 I C 2.292 178.464 176.117 0.093 0.000 1.085 156 I CA 0.951 62.358 61.300 0.180 0.000 1.347 156 I CB -0.070 37.959 38.000 0.047 0.000 1.044 156 I HN 0.076 nan 8.210 nan 0.000 0.408 157 V N 0.208 120.080 119.914 -0.069 0.000 2.591 157 V HA -0.197 3.916 4.120 -0.012 0.000 0.249 157 V C 2.299 178.299 176.094 -0.157 0.000 1.053 157 V CA 1.698 63.945 62.300 -0.088 0.000 1.068 157 V CB -0.497 31.261 31.823 -0.110 0.000 0.689 157 V HN 0.476 nan 8.190 nan 0.000 0.462 158 E N 0.090 120.099 120.200 -0.318 0.000 2.075 158 E HA -0.121 4.222 4.350 -0.012 0.000 0.190 158 E C 2.055 178.513 176.600 -0.236 0.000 0.969 158 E CA 0.556 56.741 56.400 -0.358 0.000 0.815 158 E CB 0.143 29.474 29.700 -0.615 0.000 0.776 158 E HN 0.303 nan 8.360 nan 0.000 0.457 159 K N -0.499 119.690 120.400 -0.350 0.000 2.305 159 K HA 0.022 4.335 4.320 -0.012 0.000 0.199 159 K C 1.319 177.405 176.600 -0.857 0.000 1.047 159 K CA 0.692 56.602 56.287 -0.627 0.000 0.976 159 K CB 0.176 32.153 32.500 -0.872 0.000 0.765 159 K HN 0.192 nan 8.250 nan 0.000 0.474 160 F N -0.386 119.518 119.950 -0.078 0.000 2.522 160 F HA 0.348 4.867 4.527 -0.012 0.000 0.275 160 F C 1.049 176.853 175.800 0.006 0.000 0.890 160 F CA 0.442 58.417 58.000 -0.041 0.000 1.157 160 F CB 0.073 39.051 39.000 -0.036 0.000 1.117 160 F HN 0.072 nan 8.300 nan 0.000 0.787 161 G N 0.754 109.673 108.800 0.198 0.000 2.406 161 G HA2 0.184 4.137 3.960 -0.012 0.000 0.680 161 G HA3 0.184 4.137 3.960 -0.012 0.000 0.680 161 G C -1.881 173.097 174.900 0.129 0.000 1.338 161 G CA -1.074 44.110 45.100 0.140 0.000 0.941 161 G HN 0.213 nan 8.290 nan 0.000 0.633 162 L N 0.021 121.309 121.223 0.107 0.000 2.410 162 L HA 0.691 5.024 4.340 -0.012 0.000 0.270 162 L C -0.285 176.647 176.870 0.104 0.000 0.983 162 L CA -1.203 53.687 54.840 0.082 0.000 0.822 162 L CB 2.393 44.487 42.059 0.059 0.000 1.285 162 L HN 0.518 nan 8.230 nan 0.000 0.409 163 V N 2.271 122.218 119.914 0.054 0.000 2.376 163 V HA 0.267 4.380 4.120 -0.012 0.000 0.287 163 V C -0.431 175.644 176.094 -0.032 0.000 1.015 163 V CA -0.609 61.713 62.300 0.036 0.000 0.834 163 V CB 1.649 33.468 31.823 -0.006 0.000 1.001 163 V HN 0.856 nan 8.190 nan 0.000 0.428 164 C N 6.746 126.018 119.300 -0.047 0.000 2.303 164 C HA 0.799 5.252 4.460 -0.012 0.000 0.326 164 C C -0.042 174.893 174.990 -0.091 0.000 1.285 164 C CA -0.234 58.739 59.018 -0.074 0.000 1.675 164 C CB 0.617 28.318 27.740 -0.064 0.000 2.289 164 C HN 0.677 nan 8.230 nan 0.000 0.512 165 V N 6.607 126.471 119.914 -0.083 0.000 2.439 165 V HA 0.546 4.659 4.120 -0.012 0.000 0.282 165 V C 1.309 177.368 176.094 -0.060 0.000 1.039 165 V CA 0.195 62.454 62.300 -0.069 0.000 0.913 165 V CB 1.210 33.006 31.823 -0.045 0.000 0.983 165 V HN 1.188 nan 8.190 nan 0.000 0.460 166 G N 4.878 113.647 108.800 -0.051 0.000 2.559 166 G HA2 0.330 4.283 3.960 -0.012 0.000 0.235 166 G HA3 0.330 4.283 3.960 -0.012 0.000 0.235 166 G C -0.158 174.734 174.900 -0.013 0.000 1.266 166 G CA -0.253 44.828 45.100 -0.032 0.000 0.847 166 G HN 0.684 nan 8.290 nan 0.000 0.583 167 R N 0.533 121.043 120.500 0.016 0.000 2.604 167 R HA 0.293 4.626 4.340 -0.012 0.000 0.281 167 R C -0.929 175.453 176.300 0.136 0.000 1.020 167 R CA -0.957 55.176 56.100 0.056 0.000 0.899 167 R CB 2.333 32.637 30.300 0.007 0.000 1.205 167 R HN 0.379 nan 8.270 nan 0.000 0.450 168 V N 2.620 122.594 119.914 0.101 0.000 2.720 168 V HA 0.044 4.157 4.120 -0.012 0.000 0.307 168 V C 1.411 177.565 176.094 0.099 0.000 1.071 168 V CA 2.432 64.777 62.300 0.076 0.000 1.199 168 V CB 0.707 32.553 31.823 0.038 0.000 0.900 168 V HN 1.229 nan 8.190 nan 0.000 0.494 169 S N 2.575 118.284 115.700 0.016 0.000 2.205 169 S HA -0.212 4.251 4.470 -0.012 0.000 0.252 169 S C 0.194 174.667 174.600 -0.212 0.000 1.223 169 S CA 1.138 59.282 58.200 -0.095 0.000 1.349 169 S CB -1.690 nan 63.200 nan 0.000 1.671 169 S HN 0.957 nan 8.310 nan 0.000 0.604 170 H N 0.436 119.517 119.070 0.017 0.000 2.529 170 H HA 0.654 5.201 4.556 -0.015 0.000 0.348 170 H C -0.617 174.595 175.328 -0.194 0.000 1.152 170 H CA -0.222 55.842 56.048 0.026 0.000 1.202 170 H CB 1.519 31.367 29.762 0.143 0.000 1.562 170 H HN 0.349 nan 8.280 nan 0.000 0.515 171 D N 2.879 123.010 120.400 -0.449 0.000 2.456 171 D HA 0.245 4.878 4.640 -0.012 0.000 0.287 171 D C -1.891 173.882 176.300 -0.878 0.000 1.186 171 D CA -2.099 51.590 54.000 -0.519 0.000 0.916 171 D CB 0.807 41.393 40.800 -0.358 0.000 1.029 171 D HN 0.253 nan 8.370 nan 0.000 0.498 172 P HA -0.251 nan 4.420 nan 0.000 0.217 172 P C 1.000 178.182 177.300 -0.197 0.000 1.158 172 P CA 1.465 64.391 63.100 -0.290 0.000 0.887 172 P CB 0.260 31.891 31.700 -0.114 0.000 0.792 173 K N -1.238 119.056 120.400 -0.176 0.000 2.097 173 K HA -0.065 4.248 4.320 -0.012 0.000 0.206 173 K C 2.327 178.874 176.600 -0.089 0.000 1.049 173 K CA 1.573 57.800 56.287 -0.100 0.000 0.933 173 K CB -0.920 31.531 32.500 -0.081 0.000 0.717 173 K HN 0.212 nan 8.250 nan 0.000 0.442 174 G N 0.067 108.768 108.800 -0.164 0.000 2.408 174 G HA2 -0.193 3.760 3.960 -0.012 0.000 0.215 174 G HA3 -0.193 3.760 3.960 -0.012 0.000 0.215 174 G C 1.063 175.991 174.900 0.047 0.000 1.156 174 G CA 0.362 45.412 45.100 -0.083 0.000 0.793 174 G HN 0.150 nan 8.290 nan 0.000 0.535 175 Y N 0.836 121.143 120.300 0.013 0.000 2.181 175 Y HA 0.036 4.578 4.550 -0.014 0.000 0.288 175 Y C 2.678 178.591 175.900 0.022 0.000 1.146 175 Y CA -0.098 58.014 58.100 0.020 0.000 1.164 175 Y CB -0.779 37.689 38.460 0.014 0.000 0.982 175 Y HN 0.143 nan 8.280 nan 0.000 0.515 176 I N -0.327 120.340 120.570 0.161 0.000 2.179 176 I HA -0.295 3.868 4.170 -0.012 0.000 0.242 176 I C 2.568 178.720 176.117 0.058 0.000 1.088 176 I CA 1.286 62.639 61.300 0.089 0.000 1.357 176 I CB -0.621 37.401 38.000 0.036 0.000 1.051 176 I HN 0.142 nan 8.210 nan 0.000 0.409 177 A N 0.246 123.092 122.820 0.043 0.000 1.933 177 A HA -0.199 4.114 4.320 -0.012 0.000 0.218 177 A C 2.087 179.696 177.584 0.041 0.000 1.175 177 A CA 1.557 53.611 52.037 0.029 0.000 0.628 177 A CB -0.516 18.493 19.000 0.016 0.000 0.814 177 A HN 0.472 nan 8.150 nan 0.000 0.444 178 E N -0.286 119.953 120.200 0.066 0.000 2.502 178 E HA 0.061 4.404 4.350 -0.012 0.000 0.194 178 E C 0.104 176.742 176.600 0.063 0.000 1.062 178 E CA 0.146 56.586 56.400 0.066 0.000 0.867 178 E CB 0.149 29.901 29.700 0.088 0.000 0.888 178 E HN 0.359 nan 8.360 nan 0.000 0.510 179 S N 0.932 116.671 115.700 0.065 0.000 2.498 179 S HA 0.218 4.681 4.470 -0.012 0.000 0.324 179 S C -2.089 172.531 174.600 0.033 0.000 1.071 179 S CA -2.069 56.163 58.200 0.054 0.000 1.113 179 S CB 1.046 64.289 63.200 0.071 0.000 0.976 179 S HN -0.203 nan 8.310 nan 0.000 0.462 180 P HA -0.090 nan 4.420 nan 0.000 0.216 180 P C 1.199 178.507 177.300 0.012 0.000 1.150 180 P CA 1.150 64.258 63.100 0.013 0.000 0.843 180 P CB 0.090 31.798 31.700 0.014 0.000 0.787 181 I N -1.611 118.973 120.570 0.024 0.000 2.202 181 I HA -0.195 3.968 4.170 -0.012 0.000 0.242 181 I C 2.260 178.422 176.117 0.075 0.000 1.091 181 I CA 1.300 62.633 61.300 0.054 0.000 1.368 181 I CB -0.630 37.375 38.000 0.008 0.000 1.058 181 I HN -0.106 nan 8.210 nan 0.000 0.410 182 L N 0.140 121.381 121.223 0.031 0.000 2.093 182 L HA -0.160 4.173 4.340 -0.012 0.000 0.208 182 L C 2.771 179.638 176.870 -0.004 0.000 1.085 182 L CA 1.108 55.964 54.840 0.027 0.000 0.755 182 L CB -0.618 41.473 42.059 0.054 0.000 0.904 182 L HN 0.212 nan 8.230 nan 0.000 0.435 183 R N 0.435 120.931 120.500 -0.006 0.000 2.083 183 R HA -0.216 4.117 4.340 -0.012 0.000 0.237 183 R C 2.408 178.664 176.300 -0.074 0.000 1.137 183 R CA 1.767 57.851 56.100 -0.028 0.000 0.951 183 R CB -0.233 30.061 30.300 -0.011 0.000 0.851 183 R HN 0.272 nan 8.270 nan 0.000 0.434 184 M N -0.261 119.273 119.600 -0.110 0.000 2.213 184 M HA -0.167 4.306 4.480 -0.012 0.000 0.263 184 M C 0.429 176.467 176.300 -0.437 0.000 1.062 184 M CA 1.688 56.838 55.300 -0.249 0.000 1.105 184 M CB 0.142 32.553 32.600 -0.316 0.000 1.385 184 M HN 0.239 nan 8.290 nan 0.000 0.417 185 H N -0.195 118.781 119.070 -0.157 0.000 2.486 185 H HA 0.127 4.676 4.556 -0.012 0.000 0.284 185 H C 1.271 176.204 175.328 -0.658 0.000 1.103 185 H CA 0.183 55.976 56.048 -0.425 0.000 1.089 185 H CB -0.040 29.592 29.762 -0.216 0.000 1.603 185 H HN 0.662 nan 8.280 nan 0.000 0.557 186 Q N 0.823 120.400 119.800 -0.372 0.000 2.297 186 Q HA -0.164 4.169 4.340 -0.012 0.000 0.208 186 Q C 1.388 177.216 176.000 -0.286 0.000 0.981 186 Q CA 1.371 57.026 55.803 -0.247 0.000 0.876 186 Q CB -0.451 28.223 28.738 -0.107 0.000 0.921 186 Q HN 0.618 nan 8.270 nan 0.000 0.446 187 H N 0.003 119.062 119.070 -0.018 0.000 2.491 187 H HA 0.033 4.583 4.556 -0.011 0.000 0.290 187 H C 0.662 175.938 175.328 -0.085 0.000 1.050 187 H CA 1.058 57.093 56.048 -0.022 0.000 1.309 187 H CB -0.322 29.456 29.762 0.027 0.000 1.392 187 H HN 0.474 nan 8.280 nan 0.000 0.554 188 N N 0.406 118.952 118.700 -0.256 0.000 2.322 188 N HA 0.180 4.913 4.740 -0.012 0.000 0.194 188 N C -0.390 174.958 175.510 -0.271 0.000 1.126 188 N CA -0.156 52.825 53.050 -0.115 0.000 0.845 188 N CB 0.532 39.018 38.487 -0.001 0.000 0.976 188 N HN 0.199 nan 8.380 nan 0.000 0.475 189 I N 1.129 121.467 120.570 -0.387 0.000 2.378 189 I HA 0.201 4.364 4.170 -0.012 0.000 0.291 189 I C -0.524 175.324 176.117 -0.448 0.000 0.992 189 I CA -0.662 60.470 61.300 -0.280 0.000 1.154 189 I CB 1.227 39.148 38.000 -0.131 0.000 1.315 189 I HN 0.031 nan 8.210 nan 0.000 0.448 190 H N 7.229 126.297 119.070 -0.003 0.000 2.551 190 H HA 0.435 4.983 4.556 -0.013 0.000 0.321 190 H C -0.684 174.564 175.328 -0.133 0.000 1.028 190 H CA -0.652 55.400 56.048 0.007 0.000 1.215 190 H CB 1.904 31.707 29.762 0.068 0.000 1.414 190 H HN 0.353 nan 8.280 nan 0.000 0.480 191 L N 2.883 124.035 121.223 -0.119 0.000 2.265 191 L HA 0.512 4.845 4.340 -0.012 0.000 0.288 191 L C 0.411 176.979 176.870 -0.503 0.000 1.058 191 L CA -0.581 54.130 54.840 -0.215 0.000 0.809 191 L CB 0.912 42.901 42.059 -0.116 0.000 1.179 191 L HN 0.550 nan 8.230 nan 0.000 0.429 192 A N 4.404 126.976 122.820 -0.413 0.000 2.374 192 A HA 0.917 5.230 4.320 -0.012 0.000 0.317 192 A C -1.056 176.443 177.584 -0.142 0.000 1.094 192 A CA -0.674 51.128 52.037 -0.392 0.000 0.765 192 A CB 1.815 20.641 19.000 -0.290 0.000 1.268 192 A HN 0.705 nan 8.150 nan 0.000 0.438 193 K N 0.676 121.040 120.400 -0.061 0.000 2.569 193 K HA 0.497 4.810 4.320 -0.012 0.000 0.259 193 K C -1.157 175.452 176.600 0.014 0.000 0.932 193 K CA -0.542 55.733 56.287 -0.020 0.000 0.833 193 K CB 1.014 33.499 32.500 -0.025 0.000 1.340 193 K HN 0.769 nan 8.250 nan 0.000 0.429 194 E N 1.706 121.918 120.200 0.021 0.000 2.191 194 E HA 0.420 4.763 4.350 -0.012 0.000 0.274 194 E C -2.013 174.600 176.600 0.022 0.000 0.948 194 E CA -2.369 54.050 56.400 0.031 0.000 0.802 194 E CB 1.411 31.134 29.700 0.038 0.000 1.137 194 E HN 0.339 nan 8.360 nan 0.000 0.397 195 P HA -0.024 nan 4.420 nan 0.000 0.311 195 P C -0.945 176.364 177.300 0.014 0.000 1.543 195 P CA 0.383 63.492 63.100 0.016 0.000 0.766 195 P CB -0.133 31.577 31.700 0.017 0.000 1.711 196 V N -0.487 119.436 119.914 0.016 0.000 2.919 196 V HA 0.371 4.484 4.120 -0.012 0.000 0.316 196 V C 0.211 176.312 176.094 0.011 0.000 1.077 196 V CA -0.693 61.616 62.300 0.014 0.000 0.977 196 V CB 2.539 34.374 31.823 0.020 0.000 1.039 196 V HN -0.121 nan 8.190 nan 0.000 0.441 197 Q N 3.091 122.896 119.800 0.007 0.000 2.523 197 Q HA 0.395 4.728 4.340 -0.012 0.000 0.251 197 Q C -1.372 174.628 176.000 -0.000 0.000 1.033 197 Q CA -0.149 55.655 55.803 0.003 0.000 0.746 197 Q CB 1.077 29.814 28.738 -0.002 0.000 1.189 197 Q HN 0.718 nan 8.270 nan 0.000 0.508 198 N N 2.484 121.185 118.700 0.003 0.000 2.682 198 N HA 0.164 4.897 4.740 -0.012 0.000 0.252 198 N C -0.878 174.627 175.510 -0.009 0.000 1.081 198 N CA -0.236 52.813 53.050 -0.002 0.000 0.844 198 N CB 1.243 39.735 38.487 0.007 0.000 1.167 198 N HN 0.273 nan 8.380 nan 0.000 0.523 199 E N 2.100 122.288 120.200 -0.019 0.000 2.597 199 E HA 0.196 4.539 4.350 -0.012 0.000 0.235 199 E C 0.436 177.012 176.600 -0.040 0.000 1.155 199 E CA -0.326 56.061 56.400 -0.021 0.000 1.199 199 E CB 0.785 30.478 29.700 -0.012 0.000 1.409 199 E HN 0.597 nan 8.360 nan 0.000 0.453 200 I N -0.732 119.816 120.570 -0.038 0.000 2.342 200 I HA 0.353 4.516 4.170 -0.012 0.000 0.291 200 I C 0.270 176.377 176.117 -0.018 0.000 1.010 200 I CA -0.591 60.692 61.300 -0.028 0.000 1.308 200 I CB 1.167 39.164 38.000 -0.006 0.000 1.400 200 I HN -0.080 nan 8.210 nan 0.000 0.488 201 S N 4.410 120.130 115.700 0.033 0.000 2.525 201 S HA 0.636 5.099 4.470 -0.012 0.000 0.290 201 S C 0.981 175.609 174.600 0.046 0.000 1.152 201 S CA -0.273 57.946 58.200 0.032 0.000 1.072 201 S CB 1.951 65.183 63.200 0.054 0.000 1.027 201 S HN 0.905 nan 8.310 nan 0.000 0.500 202 A N 2.707 125.527 122.820 0.001 0.000 2.019 202 A HA -0.001 4.312 4.320 -0.012 0.000 0.219 202 A C 2.081 179.641 177.584 -0.040 0.000 1.164 202 A CA 2.009 54.034 52.037 -0.020 0.000 0.644 202 A CB -1.648 17.372 19.000 0.034 0.000 0.805 202 A HN 0.880 nan 8.150 nan 0.000 0.449 203 T N -1.478 113.080 114.554 0.008 0.000 2.708 203 T HA -0.197 4.146 4.350 -0.012 0.000 0.266 203 T C 1.791 176.489 174.700 -0.002 0.000 1.037 203 T CA 1.758 63.861 62.100 0.004 0.000 1.146 203 T CB -0.450 68.440 68.868 0.037 0.000 0.865 203 T HN 0.624 nan 8.240 nan 0.000 0.435 204 Y N 1.853 122.127 120.300 -0.043 0.000 2.165 204 Y HA -0.145 4.406 4.550 0.003 0.000 0.286 204 Y C 2.045 177.911 175.900 -0.056 0.000 1.155 204 Y CA 0.842 58.919 58.100 -0.038 0.000 1.164 204 Y CB -0.475 37.968 38.460 -0.030 0.000 0.978 204 Y HN 0.074 nan 8.280 nan 0.000 0.513 205 I N 0.728 121.190 120.570 -0.181 0.000 2.163 205 I HA -0.335 3.828 4.170 -0.012 0.000 0.243 205 I C 2.461 178.375 176.117 -0.338 0.000 1.085 205 I CA 1.707 62.851 61.300 -0.260 0.000 1.347 205 I CB -1.341 36.572 38.000 -0.145 0.000 1.044 205 I HN 0.322 nan 8.210 nan 0.000 0.408 206 R N 0.034 120.339 120.500 -0.325 0.000 2.083 206 R HA -0.187 4.146 4.340 -0.012 0.000 0.237 206 R C 2.411 178.602 176.300 -0.181 0.000 1.137 206 R CA 1.466 57.376 56.100 -0.317 0.000 0.951 206 R CB -0.424 29.722 30.300 -0.257 0.000 0.851 206 R HN 0.340 nan 8.270 nan 0.000 0.434 207 R N 0.706 121.086 120.500 -0.199 0.000 2.075 207 R HA -0.100 4.233 4.340 -0.012 0.000 0.232 207 R C 2.236 178.401 176.300 -0.224 0.000 1.126 207 R CA 1.460 57.462 56.100 -0.164 0.000 0.963 207 R CB -0.239 29.980 30.300 -0.136 0.000 0.858 207 R HN 0.222 nan 8.270 nan 0.000 0.435 208 A N 1.109 123.675 122.820 -0.422 0.000 1.883 208 A HA -0.155 4.158 4.320 -0.012 0.000 0.217 208 A C 2.197 179.672 177.584 -0.181 0.000 1.186 208 A CA 1.368 53.183 52.037 -0.370 0.000 0.624 208 A CB -0.631 18.021 19.000 -0.581 0.000 0.822 208 A HN 0.357 nan 8.150 nan 0.000 0.444 209 L N -0.725 120.403 121.223 -0.158 0.000 2.046 209 L HA -0.143 4.190 4.340 -0.012 0.000 0.208 209 L C 2.800 179.661 176.870 -0.016 0.000 1.077 209 L CA 1.137 55.944 54.840 -0.056 0.000 0.747 209 L CB -0.767 41.287 42.059 -0.009 0.000 0.896 209 L HN 0.500 nan 8.230 nan 0.000 0.432 210 G N -1.165 107.625 108.800 -0.018 0.000 2.470 210 G HA2 -0.223 3.730 3.960 -0.012 0.000 0.220 210 G HA3 -0.223 3.730 3.960 -0.012 0.000 0.220 210 G C 1.412 176.305 174.900 -0.012 0.000 1.121 210 G CA 0.227 45.330 45.100 0.005 0.000 0.766 210 G HN 0.429 nan 8.290 nan 0.000 0.553 211 Q N -0.534 119.246 119.800 -0.033 0.000 2.320 211 Q HA 0.283 4.616 4.340 -0.012 0.000 0.201 211 Q C 1.587 177.577 176.000 -0.018 0.000 0.910 211 Q CA 0.191 55.980 55.803 -0.024 0.000 0.946 211 Q CB 0.467 29.186 28.738 -0.031 0.000 1.062 211 Q HN 0.451 nan 8.270 nan 0.000 0.503 212 G N 1.246 110.036 108.800 -0.017 0.000 2.153 212 G HA2 -0.298 3.655 3.960 -0.012 0.000 0.252 212 G HA3 -0.298 3.655 3.960 -0.012 0.000 0.252 212 G C -0.022 174.871 174.900 -0.012 0.000 0.994 212 G CA 0.123 45.217 45.100 -0.011 0.000 0.698 212 G HN 0.338 nan 8.290 nan 0.000 0.521 213 Q N -0.143 119.643 119.800 -0.024 0.000 2.212 213 Q HA 0.598 4.931 4.340 -0.012 0.000 0.238 213 Q C 0.523 176.514 176.000 -0.016 0.000 0.955 213 Q CA -0.025 55.770 55.803 -0.014 0.000 0.906 213 Q CB 1.351 30.080 28.738 -0.016 0.000 1.215 213 Q HN 0.291 nan 8.270 nan 0.000 0.478 214 S N -0.203 115.500 115.700 0.005 0.000 2.584 214 S HA 0.229 4.692 4.470 -0.012 0.000 0.273 214 S C 0.322 174.928 174.600 0.010 0.000 1.311 214 S CA -0.592 57.610 58.200 0.003 0.000 1.034 214 S CB 0.597 63.809 63.200 0.020 0.000 0.939 214 S HN 0.509 nan 8.310 nan 0.000 0.513 215 V N 1.853 121.760 119.914 -0.013 0.000 3.252 215 V HA 0.483 4.596 4.120 -0.012 0.000 0.320 215 V C 0.407 176.488 176.094 -0.021 0.000 1.459 215 V CA -0.600 61.703 62.300 0.005 0.000 1.095 215 V CB -0.801 31.005 31.823 -0.028 0.000 0.997 215 V HN 0.790 nan 8.190 nan 0.000 0.469 216 K N 0.713 121.060 120.400 -0.089 0.000 2.448 216 K HA 0.122 4.435 4.320 -0.012 0.000 0.278 216 K C 0.204 176.661 176.600 -0.238 0.000 1.009 216 K CA 0.510 56.612 56.287 -0.308 0.000 0.995 216 K CB 0.027 32.221 32.500 -0.510 0.000 0.917 216 K HN 0.419 nan 8.250 nan 0.000 0.481 217 Y N 0.224 120.543 120.300 0.032 0.000 4.936 217 Y HA -0.304 4.238 4.550 -0.013 0.000 0.260 217 Y C 0.642 176.560 175.900 0.030 0.000 0.928 217 Y CA 0.805 58.922 58.100 0.029 0.000 1.869 217 Y CB -1.865 36.611 38.460 0.027 0.000 1.344 217 Y HN 0.566 nan 8.280 nan 0.000 0.521 218 L N -0.274 121.015 121.223 0.109 0.000 2.425 218 L HA 0.298 4.631 4.340 -0.012 0.000 0.215 218 L C 1.002 177.899 176.870 0.045 0.000 1.065 218 L CA 0.823 55.713 54.840 0.084 0.000 0.842 218 L CB 0.363 42.478 42.059 0.094 0.000 1.033 218 L HN 0.285 nan 8.230 nan 0.000 0.474 219 I N -4.247 116.338 120.570 0.024 0.000 2.969 219 I HA 0.558 4.721 4.170 -0.012 0.000 0.307 219 I C -2.775 173.346 176.117 0.007 0.000 1.149 219 I CA -2.578 58.733 61.300 0.019 0.000 1.008 219 I CB 1.919 39.928 38.000 0.015 0.000 1.232 219 I HN -0.284 nan 8.210 nan 0.000 0.435 220 P HA 0.089 nan 4.420 nan 0.000 0.266 220 P C -0.329 176.964 177.300 -0.012 0.000 1.195 220 P CA 0.118 63.221 63.100 0.006 0.000 0.768 220 P CB 0.501 32.206 31.700 0.008 0.000 0.838 221 D N 2.347 122.731 120.400 -0.027 0.000 2.133 221 D HA -0.191 4.442 4.640 -0.012 0.000 0.195 221 D C 1.898 178.200 176.300 0.003 0.000 0.997 221 D CA 1.928 55.906 54.000 -0.038 0.000 0.840 221 D CB -0.571 40.208 40.800 -0.035 0.000 0.947 221 D HN 0.388 nan 8.370 nan 0.000 0.452 222 A N 0.446 123.275 122.820 0.015 0.000 2.019 222 A HA -0.118 4.195 4.320 -0.012 0.000 0.219 222 A C 2.482 180.106 177.584 0.068 0.000 1.164 222 A CA 1.054 53.113 52.037 0.037 0.000 0.644 222 A CB -0.430 18.582 19.000 0.020 0.000 0.805 222 A HN 0.174 nan 8.150 nan 0.000 0.449 223 V N -0.105 119.840 119.914 0.051 0.000 2.488 223 V HA -0.169 3.944 4.120 -0.012 0.000 0.246 223 V C 2.336 178.506 176.094 0.126 0.000 1.046 223 V CA 1.549 63.897 62.300 0.080 0.000 1.053 223 V CB -0.587 31.266 31.823 0.051 0.000 0.679 223 V HN 0.562 nan 8.190 nan 0.000 0.458 224 I N 0.278 120.892 120.570 0.072 0.000 2.226 224 I HA -0.238 3.925 4.170 -0.012 0.000 0.245 224 I C 2.568 178.732 176.117 0.079 0.000 1.100 224 I CA 1.821 63.157 61.300 0.060 0.000 1.374 224 I CB -0.694 37.303 38.000 -0.004 0.000 1.057 224 I HN 0.297 nan 8.210 nan 0.000 0.413 225 T N -0.066 114.533 114.554 0.075 0.000 2.684 225 T HA -0.270 4.073 4.350 -0.012 0.000 0.267 225 T C 1.799 176.572 174.700 0.122 0.000 1.036 225 T CA 1.691 63.833 62.100 0.071 0.000 1.148 225 T CB -0.474 68.433 68.868 0.066 0.000 0.863 225 T HN 0.351 nan 8.240 nan 0.000 0.436 226 Y N 1.240 121.582 120.300 0.070 0.000 2.200 226 Y HA -0.039 4.504 4.550 -0.012 0.000 0.290 226 Y C 2.052 178.044 175.900 0.153 0.000 1.137 226 Y CA 0.857 59.047 58.100 0.150 0.000 1.163 226 Y CB -0.404 38.126 38.460 0.118 0.000 0.988 226 Y HN 0.162 nan 8.280 nan 0.000 0.518 227 I N 0.332 121.087 120.570 0.309 0.000 2.226 227 I HA -0.326 3.837 4.170 -0.012 0.000 0.245 227 I C 2.579 178.726 176.117 0.051 0.000 1.100 227 I CA 1.793 63.213 61.300 0.200 0.000 1.374 227 I CB -0.392 37.758 38.000 0.249 0.000 1.057 227 I HN 0.186 nan 8.210 nan 0.000 0.413 228 K N 0.937 121.354 120.400 0.029 0.000 2.001 228 K HA -0.220 4.093 4.320 -0.012 0.000 0.208 228 K C 1.709 178.240 176.600 -0.115 0.000 1.048 228 K CA 1.975 58.244 56.287 -0.030 0.000 0.932 228 K CB -0.098 32.388 32.500 -0.023 0.000 0.715 228 K HN 0.154 nan 8.250 nan 0.000 0.437 229 D N 0.245 120.538 120.400 -0.177 0.000 2.158 229 D HA -0.166 4.467 4.640 -0.012 0.000 0.197 229 D C 1.292 177.235 176.300 -0.595 0.000 0.995 229 D CA 1.180 54.957 54.000 -0.372 0.000 0.846 229 D CB -0.151 40.379 40.800 -0.451 0.000 0.941 229 D HN 0.451 nan 8.370 nan 0.000 0.456 230 H N -0.976 117.886 119.070 -0.347 0.000 2.520 230 H HA 0.305 4.854 4.556 -0.012 0.000 0.284 230 H C 1.046 176.218 175.328 -0.259 0.000 1.037 230 H CA 0.418 56.251 56.048 -0.359 0.000 1.168 230 H CB 0.520 29.910 29.762 -0.619 0.000 1.497 230 H HN 0.072 nan 8.280 nan 0.000 0.547 231 G N 2.019 110.743 108.800 -0.127 0.000 2.356 231 G HA2 -0.287 3.666 3.960 -0.012 0.000 0.296 231 G HA3 -0.287 3.666 3.960 -0.012 0.000 0.296 231 G C 0.219 175.054 174.900 -0.109 0.000 1.022 231 G CA 0.177 45.222 45.100 -0.092 0.000 0.961 231 G HN 0.295 nan 8.290 nan 0.000 0.510 232 L N -1.492 119.645 121.223 -0.143 0.000 2.439 232 L HA 0.471 4.804 4.340 -0.012 0.000 0.259 232 L C 1.409 178.174 176.870 -0.175 0.000 1.129 232 L CA -1.093 53.566 54.840 -0.301 0.000 0.803 232 L CB 0.409 42.180 42.059 -0.481 0.000 1.161 232 L HN 0.320 nan 8.230 nan 0.000 0.462 233 Y N -1.047 119.257 120.300 0.006 0.000 3.825 233 Y HA -0.252 4.293 4.550 -0.008 0.000 0.221 233 Y C 0.800 176.693 175.900 -0.011 0.000 1.195 233 Y CA 0.375 58.476 58.100 0.002 0.000 1.699 233 Y CB -2.818 35.642 38.460 -0.000 0.000 1.531 233 Y HN 0.633 nan 8.280 nan 0.000 0.640 234 T N 0.000 114.588 114.554 0.056 0.000 3.816 234 T HA 0.000 4.343 4.350 -0.012 0.000 0.228 234 T CA 0.000 62.121 62.100 0.034 0.000 1.349 234 T CB 0.000 68.869 68.868 0.001 0.000 0.612 234 T HN 0.000 nan 8.240 nan 0.000 0.658