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 3p2i_1_A DATA FIRST_RESID 2 DATA SEQUENCE LILKGTKTVD LSKDELTEII GQFDRVHIDL GTGDGRNIYK LAINDQNTFY DATA SEQUENCE IGIDPVKENL FDISKKIIKK PSKGGLSNVV FVIAAAESLP FELKNIADSI DATA SEQUENCE SILFPWGTLL EYVIKPNRDI LSNVADLAKK EAHFEFVTTY SDXXXXXXXX DATA SEQUENCE XXXXXXXXKA YFLSEQYKAE LSNSGFRIDD VKELDNEYVK QFNSLWAKRL DATA SEQUENCE AFGRKRSFFR VSGHV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.915 176.870 0.075 0.000 1.165 2 L CA 0.000 54.878 54.840 0.063 0.000 0.813 2 L CB 0.000 42.096 42.059 0.061 0.000 0.961 3 I N 0.020 120.643 120.570 0.089 0.000 3.294 3 I HA 0.657 4.884 4.170 0.095 0.000 0.311 3 I C -1.313 174.886 176.117 0.136 0.000 1.111 3 I CA -1.174 60.195 61.300 0.116 0.000 0.976 3 I CB 2.773 40.841 38.000 0.113 0.000 1.260 3 I HN 0.330 nan 8.210 nan 0.000 0.474 4 L N 2.168 123.499 121.223 0.180 0.000 2.341 4 L HA 0.528 4.925 4.340 0.095 0.000 0.278 4 L C -0.652 176.336 176.870 0.196 0.000 1.005 4 L CA -0.782 54.180 54.840 0.204 0.000 0.818 4 L CB 1.649 43.861 42.059 0.254 0.000 1.259 4 L HN 0.513 nan 8.230 nan 0.000 0.418 5 K N 3.212 123.710 120.400 0.164 0.000 2.484 5 K HA 0.470 4.846 4.320 0.095 0.000 0.226 5 K C 0.436 177.117 176.600 0.136 0.000 1.031 5 K CA 0.135 56.503 56.287 0.135 0.000 1.026 5 K CB 1.332 33.892 32.500 0.100 0.000 1.412 5 K HN 0.877 nan 8.250 nan 0.000 0.492 6 G N 2.028 110.927 108.800 0.166 0.000 2.536 6 G HA2 -0.401 3.615 3.960 0.095 0.000 0.280 6 G HA3 -0.401 3.615 3.960 0.095 0.000 0.280 6 G C 0.721 175.734 174.900 0.189 0.000 1.152 6 G CA 0.608 45.796 45.100 0.146 0.000 0.970 6 G HN 0.447 nan 8.290 nan 0.000 0.549 7 T N -1.085 113.502 114.554 0.055 0.000 3.086 7 T HA 0.441 4.847 4.350 0.095 0.000 0.250 7 T C 0.786 175.513 174.700 0.046 0.000 1.074 7 T CA 1.412 63.462 62.100 -0.084 0.000 0.988 7 T CB 0.294 68.800 68.868 -0.604 0.000 0.988 7 T HN 0.665 nan 8.240 nan 0.000 0.530 8 K N 1.523 121.973 120.400 0.085 0.000 2.130 8 K HA 0.412 4.789 4.320 0.095 0.000 0.268 8 K C -0.973 175.707 176.600 0.132 0.000 0.983 8 K CA -0.423 55.917 56.287 0.089 0.000 0.893 8 K CB 1.045 33.577 32.500 0.053 0.000 1.066 8 K HN -0.040 nan 8.250 nan 0.000 0.450 9 T N 3.447 118.074 114.554 0.121 0.000 2.744 9 T HA 0.378 4.785 4.350 0.095 0.000 0.291 9 T C -0.649 174.103 174.700 0.087 0.000 0.957 9 T CA -0.670 61.499 62.100 0.115 0.000 1.002 9 T CB 0.788 69.722 68.868 0.109 0.000 0.919 9 T HN 0.469 nan 8.240 nan 0.000 0.468 10 V N 0.717 120.682 119.914 0.086 0.000 3.160 10 V HA 0.747 4.924 4.120 0.095 0.000 0.310 10 V C -0.917 175.219 176.094 0.069 0.000 1.181 10 V CA -1.359 60.983 62.300 0.071 0.000 1.047 10 V CB 2.230 34.094 31.823 0.067 0.000 1.068 10 V HN 0.650 nan 8.190 nan 0.000 0.441 11 D N 0.306 120.742 120.400 0.060 0.000 2.175 11 D HA 0.642 5.339 4.640 0.095 0.000 0.248 11 D C -1.097 175.234 176.300 0.052 0.000 1.047 11 D CA -0.251 53.783 54.000 0.057 0.000 0.883 11 D CB 1.767 42.601 40.800 0.056 0.000 1.180 11 D HN 0.787 nan 8.370 nan 0.000 0.438 12 L N 3.041 124.291 121.223 0.045 0.000 2.376 12 L HA 0.462 4.859 4.340 0.095 0.000 0.275 12 L C -0.436 176.444 176.870 0.018 0.000 0.987 12 L CA -0.388 54.474 54.840 0.036 0.000 0.828 12 L CB 1.385 43.470 42.059 0.042 0.000 1.249 12 L HN 0.526 nan 8.230 nan 0.000 0.409 13 S N 2.896 118.608 115.700 0.020 0.000 2.632 13 S HA 0.331 4.858 4.470 0.095 0.000 0.267 13 S C 1.042 175.633 174.600 -0.015 0.000 1.276 13 S CA -0.285 57.926 58.200 0.018 0.000 0.998 13 S CB 1.388 64.612 63.200 0.040 0.000 0.953 13 S HN 0.655 nan 8.310 nan 0.000 0.547 14 K N 0.879 121.265 120.400 -0.024 0.000 2.063 14 K HA -0.142 4.235 4.320 0.095 0.000 0.208 14 K C 1.345 177.935 176.600 -0.016 0.000 1.048 14 K CA 2.094 58.349 56.287 -0.052 0.000 0.928 14 K CB -0.799 31.694 32.500 -0.013 0.000 0.713 14 K HN 0.695 nan 8.250 nan 0.000 0.442 15 D N 0.610 121.015 120.400 0.009 0.000 2.087 15 D HA -0.159 4.538 4.640 0.095 0.000 0.192 15 D C 1.802 178.098 176.300 -0.008 0.000 0.993 15 D CA 1.425 55.429 54.000 0.006 0.000 0.828 15 D CB -0.228 40.581 40.800 0.016 0.000 0.968 15 D HN 0.414 nan 8.370 nan 0.000 0.448 16 E N 0.305 120.503 120.200 -0.004 0.000 2.086 16 E HA -0.217 4.189 4.350 0.095 0.000 0.200 16 E C 2.194 178.776 176.600 -0.030 0.000 1.012 16 E CA 0.665 57.059 56.400 -0.009 0.000 0.812 16 E CB -0.219 29.483 29.700 0.005 0.000 0.743 16 E HN 0.120 nan 8.360 nan 0.000 0.453 17 L N 1.065 122.269 121.223 -0.030 0.000 2.046 17 L HA -0.163 4.233 4.340 0.095 0.000 0.208 17 L C 2.232 179.058 176.870 -0.073 0.000 1.077 17 L CA 1.970 56.781 54.840 -0.048 0.000 0.747 17 L CB -0.649 41.392 42.059 -0.030 0.000 0.896 17 L HN 0.028 nan 8.230 nan 0.000 0.432 18 T N -0.724 113.801 114.554 -0.047 0.000 2.746 18 T HA -0.222 4.185 4.350 0.095 0.000 0.267 18 T C 1.679 176.348 174.700 -0.052 0.000 1.039 18 T CA 1.516 63.592 62.100 -0.040 0.000 1.142 18 T CB -0.251 68.605 68.868 -0.020 0.000 0.866 18 T HN 0.481 nan 8.240 nan 0.000 0.444 19 E N 1.333 121.503 120.200 -0.051 0.000 2.058 19 E HA -0.112 4.295 4.350 0.095 0.000 0.194 19 E C 1.977 178.528 176.600 -0.082 0.000 0.997 19 E CA 1.305 57.673 56.400 -0.053 0.000 0.801 19 E CB -0.596 29.080 29.700 -0.039 0.000 0.746 19 E HN 0.566 nan 8.360 nan 0.000 0.450 20 I N -0.156 120.338 120.570 -0.126 0.000 2.179 20 I HA -0.216 4.010 4.170 0.095 0.000 0.242 20 I C 2.048 178.029 176.117 -0.226 0.000 1.088 20 I CA 0.736 61.909 61.300 -0.213 0.000 1.357 20 I CB -0.300 37.477 38.000 -0.371 0.000 1.051 20 I HN 0.145 nan 8.210 nan 0.000 0.409 21 I N 1.517 121.934 120.570 -0.255 0.000 2.530 21 I HA -0.191 4.036 4.170 0.095 0.000 0.257 21 I C 2.515 178.653 176.117 0.035 0.000 1.179 21 I CA 1.284 62.517 61.300 -0.111 0.000 1.440 21 I CB -1.123 36.840 38.000 -0.062 0.000 1.087 21 I HN 0.180 nan 8.210 nan 0.000 0.440 22 G N -0.541 108.244 108.800 -0.025 0.000 2.442 22 G HA2 -0.273 3.743 3.960 0.095 0.000 0.219 22 G HA3 -0.273 3.743 3.960 0.095 0.000 0.219 22 G C 1.428 176.285 174.900 -0.071 0.000 1.141 22 G CA 0.399 45.480 45.100 -0.033 0.000 0.763 22 G HN 0.350 nan 8.290 nan 0.000 0.554 23 Q N -0.257 119.447 119.800 -0.159 0.000 2.431 23 Q HA 0.321 4.718 4.340 0.095 0.000 0.210 23 Q C -0.745 174.829 176.000 -0.711 0.000 0.958 23 Q CA 0.151 55.709 55.803 -0.409 0.000 0.957 23 Q CB -0.170 28.250 28.738 -0.530 0.000 1.007 23 Q HN 0.499 nan 8.270 nan 0.000 0.511 24 F N -1.641 118.284 119.950 -0.041 0.000 2.588 24 F HA 0.321 4.910 4.527 0.102 0.000 0.314 24 F C 0.804 176.603 175.800 -0.001 0.000 1.069 24 F CA -1.107 56.893 58.000 -0.001 0.000 0.931 24 F CB 1.745 40.768 39.000 0.039 0.000 1.260 24 F HN -0.187 nan 8.300 nan 0.000 0.465 25 D N 0.442 120.960 120.400 0.196 0.000 2.327 25 D HA 0.106 4.803 4.640 0.095 0.000 0.205 25 D C 0.334 176.696 176.300 0.103 0.000 0.989 25 D CA 0.896 54.962 54.000 0.108 0.000 0.873 25 D CB 0.498 41.342 40.800 0.072 0.000 0.955 25 D HN 0.415 nan 8.370 nan 0.000 0.515 26 R N -0.274 120.301 120.500 0.125 0.000 2.771 26 R HA 0.624 5.021 4.340 0.095 0.000 0.274 26 R C -1.211 175.101 176.300 0.021 0.000 0.987 26 R CA -0.739 55.397 56.100 0.059 0.000 0.908 26 R CB 3.028 33.343 30.300 0.025 0.000 1.213 26 R HN -0.264 nan 8.270 nan 0.000 0.468 27 V N 2.237 122.147 119.914 -0.006 0.000 2.525 27 V HA 0.277 4.454 4.120 0.095 0.000 0.299 27 V C -0.701 175.348 176.094 -0.074 0.000 1.034 27 V CA -0.733 61.545 62.300 -0.038 0.000 0.863 27 V CB 1.555 33.404 31.823 0.044 0.000 0.999 27 V HN 0.660 nan 8.190 nan 0.000 0.423 28 H N 5.747 124.633 119.070 -0.307 0.000 2.524 28 H HA 0.662 5.302 4.556 0.140 0.000 0.353 28 H C -1.505 173.763 175.328 -0.100 0.000 1.136 28 H CA -0.712 55.209 56.048 -0.211 0.000 1.193 28 H CB 1.978 31.530 29.762 -0.350 0.000 1.558 28 H HN 0.554 nan 8.280 nan 0.000 0.515 29 I N 3.731 123.952 120.570 -0.582 0.000 2.465 29 I HA 0.076 4.303 4.170 0.095 0.000 0.291 29 I C -0.688 175.287 176.117 -0.238 0.000 1.014 29 I CA -0.696 60.459 61.300 -0.241 0.000 1.093 29 I CB 1.931 39.866 38.000 -0.109 0.000 1.267 29 I HN 0.531 nan 8.210 nan 0.000 0.431 30 D N 6.276 126.738 120.400 0.102 0.000 2.414 30 D HA 0.387 5.083 4.640 0.095 0.000 0.232 30 D C -1.127 175.271 176.300 0.164 0.000 1.070 30 D CA -0.415 53.721 54.000 0.227 0.000 0.839 30 D CB 1.351 42.370 40.800 0.366 0.000 1.079 30 D HN 0.183 nan 8.370 nan 0.000 0.521 31 L N 3.762 125.069 121.223 0.141 0.000 2.305 31 L HA 0.576 4.973 4.340 0.095 0.000 0.281 31 L C 1.127 178.065 176.870 0.113 0.000 1.085 31 L CA 0.561 55.469 54.840 0.115 0.000 0.813 31 L CB 0.961 43.080 42.059 0.100 0.000 1.157 31 L HN 0.702 nan 8.230 nan 0.000 0.436 32 G N 2.642 111.499 108.800 0.095 0.000 2.272 32 G HA2 -0.330 3.687 3.960 0.095 0.000 0.280 32 G HA3 -0.330 3.687 3.960 0.095 0.000 0.280 32 G C 0.841 175.800 174.900 0.099 0.000 1.067 32 G CA 0.665 45.815 45.100 0.083 0.000 0.902 32 G HN 0.851 nan 8.290 nan 0.000 0.500 33 T N -0.841 113.775 114.554 0.104 0.000 2.897 33 T HA 0.255 4.662 4.350 0.095 0.000 0.271 33 T C 2.497 177.241 174.700 0.074 0.000 1.084 33 T CA 2.702 64.878 62.100 0.127 0.000 1.123 33 T CB -0.521 68.450 68.868 0.172 0.000 0.865 33 T HN 2.396 nan 8.240 nan 0.000 0.496 34 G N 1.406 110.207 108.800 0.003 0.000 2.543 34 G HA2 -0.379 3.637 3.960 0.095 0.000 0.286 34 G HA3 -0.379 3.637 3.960 0.095 0.000 0.286 34 G C 0.327 175.152 174.900 -0.125 0.000 1.153 34 G CA 0.561 45.630 45.100 -0.051 0.000 0.968 34 G HN 0.634 nan 8.290 nan 0.000 0.544 35 D N 1.336 121.684 120.400 -0.088 0.000 2.328 35 D HA 0.407 5.104 4.640 0.095 0.000 0.226 35 D C 1.863 178.077 176.300 -0.143 0.000 1.066 35 D CA 1.252 55.174 54.000 -0.131 0.000 0.861 35 D CB -0.331 40.425 40.800 -0.073 0.000 0.912 35 D HN 2.130 nan 8.370 nan 0.000 0.521 36 G N 0.699 109.436 108.800 -0.106 0.000 2.189 36 G HA2 -0.462 3.555 3.960 0.095 0.000 0.267 36 G HA3 -0.462 3.555 3.960 0.095 0.000 0.267 36 G C 1.311 176.348 174.900 0.227 0.000 0.975 36 G CA 0.517 45.637 45.100 0.034 0.000 0.644 36 G HN 0.442 nan 8.290 nan 0.000 0.537 37 R N -0.053 120.530 120.500 0.137 0.000 2.075 37 R HA -0.020 4.377 4.340 0.095 0.000 0.232 37 R C 2.382 178.804 176.300 0.204 0.000 1.126 37 R CA 1.306 57.501 56.100 0.157 0.000 0.963 37 R CB -0.351 29.996 30.300 0.078 0.000 0.858 37 R HN 0.418 nan 8.270 nan 0.000 0.435 38 N N 0.876 119.701 118.700 0.208 0.000 2.120 38 N HA -0.147 4.649 4.740 0.095 0.000 0.188 38 N C 1.755 177.354 175.510 0.147 0.000 1.024 38 N CA 1.100 54.292 53.050 0.236 0.000 0.852 38 N CB -0.126 38.544 38.487 0.305 0.000 1.003 38 N HN 0.132 nan 8.380 nan 0.000 0.424 39 I N 0.473 121.144 120.570 0.169 0.000 2.315 39 I HA -0.256 3.971 4.170 0.095 0.000 0.248 39 I C 2.125 178.199 176.117 -0.073 0.000 1.117 39 I CA 0.846 62.186 61.300 0.067 0.000 1.404 39 I CB -0.906 37.234 38.000 0.233 0.000 1.071 39 I HN 0.121 nan 8.210 nan 0.000 0.419 40 Y N 2.074 122.371 120.300 -0.005 0.000 2.165 40 Y HA -0.321 4.285 4.550 0.093 0.000 0.286 40 Y C 2.752 178.581 175.900 -0.118 0.000 1.155 40 Y CA 2.427 60.502 58.100 -0.041 0.000 1.164 40 Y CB -0.183 38.303 38.460 0.044 0.000 0.978 40 Y HN 0.089 nan 8.280 nan 0.000 0.513 41 K N 0.023 120.441 120.400 0.030 0.000 2.097 41 K HA -0.137 4.240 4.320 0.095 0.000 0.205 41 K C 1.945 178.397 176.600 -0.247 0.000 1.050 41 K CA 1.485 57.731 56.287 -0.069 0.000 0.938 41 K CB -0.303 32.192 32.500 -0.008 0.000 0.718 41 K HN 0.432 nan 8.250 nan 0.000 0.442 42 L N 0.698 121.709 121.223 -0.354 0.000 2.017 42 L HA -0.167 4.229 4.340 0.095 0.000 0.208 42 L C 2.735 179.108 176.870 -0.829 0.000 1.073 42 L CA 1.401 55.892 54.840 -0.582 0.000 0.745 42 L CB -0.634 40.944 42.059 -0.801 0.000 0.894 42 L HN 0.319 nan 8.230 nan 0.000 0.432 43 A N 0.020 122.245 122.820 -0.992 0.000 1.873 43 A HA -0.225 4.152 4.320 0.095 0.000 0.215 43 A C 2.276 179.652 177.584 -0.347 0.000 1.186 43 A CA 1.561 53.195 52.037 -0.671 0.000 0.616 43 A CB -0.755 17.933 19.000 -0.521 0.000 0.823 43 A HN 0.394 nan 8.150 nan 0.000 0.442 44 I N -0.182 120.137 120.570 -0.419 0.000 2.423 44 I HA -0.231 3.996 4.170 0.095 0.000 0.254 44 I C 1.190 177.213 176.117 -0.156 0.000 1.151 44 I CA 1.320 62.444 61.300 -0.294 0.000 1.421 44 I CB -0.110 37.684 38.000 -0.343 0.000 1.079 44 I HN 0.301 nan 8.210 nan 0.000 0.431 45 N N 0.448 119.054 118.700 -0.158 0.000 2.336 45 N HA -0.010 4.787 4.740 0.095 0.000 0.189 45 N C -0.476 175.014 175.510 -0.035 0.000 1.113 45 N CA 0.445 53.442 53.050 -0.087 0.000 0.858 45 N CB 0.240 38.670 38.487 -0.095 0.000 0.970 45 N HN 0.334 nan 8.380 nan 0.000 0.471 46 D N 0.208 120.603 120.400 -0.008 0.000 2.337 46 D HA 0.100 4.796 4.640 0.095 0.000 0.238 46 D C 0.146 176.544 176.300 0.162 0.000 1.331 46 D CA -0.253 53.802 54.000 0.090 0.000 0.967 46 D CB 0.467 41.358 40.800 0.152 0.000 1.382 46 D HN -0.305 nan 8.370 nan 0.000 0.549 47 Q N 1.386 121.269 119.800 0.139 0.000 2.466 47 Q HA 0.053 4.449 4.340 0.095 0.000 0.210 47 Q C 0.597 176.787 176.000 0.317 0.000 0.961 47 Q CA 0.296 56.227 55.803 0.215 0.000 0.953 47 Q CB 0.028 28.854 28.738 0.147 0.000 1.011 47 Q HN 0.393 nan 8.270 nan 0.000 0.516 48 N N -0.045 118.810 118.700 0.257 0.000 2.230 48 N HA 0.014 4.811 4.740 0.095 0.000 0.202 48 N C -0.894 174.809 175.510 0.321 0.000 1.119 48 N CA 0.142 53.356 53.050 0.273 0.000 0.851 48 N CB 0.678 39.251 38.487 0.142 0.000 0.990 48 N HN -0.131 nan 8.380 nan 0.000 0.497 49 T N -0.106 114.603 114.554 0.258 0.000 2.876 49 T HA 0.305 4.712 4.350 0.095 0.000 0.289 49 T C -1.439 173.092 174.700 -0.282 0.000 1.014 49 T CA -0.513 61.578 62.100 -0.016 0.000 0.986 49 T CB 1.244 69.970 68.868 -0.237 0.000 1.021 49 T HN -0.012 nan 8.240 nan 0.000 0.458 50 F N 3.546 123.097 119.950 -0.664 0.000 2.391 50 F HA 0.543 5.124 4.527 0.090 0.000 0.359 50 F C -1.152 174.347 175.800 -0.503 0.000 1.122 50 F CA -1.459 56.035 58.000 -0.844 0.000 1.120 50 F CB 0.292 38.771 39.000 -0.868 0.000 1.142 50 F HN 0.511 nan 8.300 nan 0.000 0.483 51 Y N 6.652 126.482 120.300 -0.784 0.000 2.326 51 Y HA 0.495 5.102 4.550 0.095 0.000 0.337 51 Y C -0.024 175.484 175.900 -0.652 0.000 1.023 51 Y CA -0.526 57.276 58.100 -0.496 0.000 1.143 51 Y CB 1.002 39.278 38.460 -0.307 0.000 1.183 51 Y HN 0.335 nan 8.280 nan 0.000 0.485 52 I N 3.398 123.842 120.570 -0.210 0.000 2.382 52 I HA 0.404 4.631 4.170 0.095 0.000 0.285 52 I C 0.352 176.498 176.117 0.048 0.000 1.007 52 I CA -0.568 60.641 61.300 -0.153 0.000 1.142 52 I CB 1.469 39.422 38.000 -0.079 0.000 1.289 52 I HN 0.763 nan 8.210 nan 0.000 0.453 53 G N 7.579 116.455 108.800 0.128 0.000 2.335 53 G HA2 0.711 4.727 3.960 0.095 0.000 0.314 53 G HA3 0.711 4.727 3.960 0.095 0.000 0.314 53 G C -0.564 174.502 174.900 0.276 0.000 1.129 53 G CA -0.379 44.904 45.100 0.305 0.000 0.912 53 G HN 0.489 nan 8.290 nan 0.000 0.443 54 I N 1.522 122.196 120.570 0.173 0.000 2.412 54 I HA 0.500 4.727 4.170 0.095 0.000 0.296 54 I C -0.708 175.459 176.117 0.082 0.000 0.987 54 I CA -0.615 60.757 61.300 0.120 0.000 1.180 54 I CB 2.407 40.460 38.000 0.089 0.000 1.340 54 I HN 0.417 nan 8.210 nan 0.000 0.455 55 D N 5.783 126.209 120.400 0.044 0.000 2.717 55 D HA 0.295 4.992 4.640 0.095 0.000 0.223 55 D C -2.260 174.033 176.300 -0.012 0.000 1.240 55 D CA -1.034 52.967 54.000 0.001 0.000 0.801 55 D CB 2.888 43.653 40.800 -0.059 0.000 1.556 55 D HN 0.147 nan 8.370 nan 0.000 0.462 56 P HA 0.075 nan 4.420 nan 0.000 0.235 56 P C -0.228 177.044 177.300 -0.046 0.000 1.177 56 P CA 0.214 63.307 63.100 -0.012 0.000 0.785 56 P CB 0.593 32.298 31.700 0.008 0.000 0.885 57 V N 3.071 122.933 119.914 -0.086 0.000 2.311 57 V HA 0.140 4.317 4.120 0.095 0.000 0.275 57 V C 1.799 177.755 176.094 -0.230 0.000 1.022 57 V CA -0.487 61.733 62.300 -0.133 0.000 0.830 57 V CB 1.027 32.771 31.823 -0.132 0.000 1.012 57 V HN 0.072 nan 8.190 nan 0.000 0.452 58 K N 2.581 122.818 120.400 -0.272 0.000 2.155 58 K HA -0.104 4.273 4.320 0.095 0.000 0.203 58 K C 1.256 177.271 176.600 -0.976 0.000 1.052 58 K CA 1.137 57.139 56.287 -0.475 0.000 0.948 58 K CB 0.208 32.512 32.500 -0.328 0.000 0.728 58 K HN 0.484 nan 8.250 nan 0.000 0.448 59 E N 1.645 121.376 120.200 -0.781 0.000 2.114 59 E HA -0.167 4.240 4.350 0.095 0.000 0.199 59 E C 1.527 177.799 176.600 -0.547 0.000 1.008 59 E CA 1.443 57.389 56.400 -0.757 0.000 0.810 59 E CB -0.244 29.336 29.700 -0.201 0.000 0.739 59 E HN 0.391 nan 8.360 nan 0.000 0.456 60 N N -0.325 118.136 118.700 -0.398 0.000 2.512 60 N HA -0.035 4.762 4.740 0.095 0.000 0.183 60 N C 1.183 176.508 175.510 -0.309 0.000 1.073 60 N CA 0.573 53.457 53.050 -0.278 0.000 0.911 60 N CB 0.224 38.572 38.487 -0.232 0.000 0.964 60 N HN 0.233 nan 8.380 nan 0.000 0.447 61 L N -0.882 120.071 121.223 -0.449 0.000 2.590 61 L HA 0.162 4.559 4.340 0.095 0.000 0.227 61 L C 1.300 178.041 176.870 -0.215 0.000 1.099 61 L CA -0.133 54.430 54.840 -0.460 0.000 0.872 61 L CB -0.073 41.615 42.059 -0.619 0.000 1.088 61 L HN -0.131 nan 8.230 nan 0.000 0.479 62 F N 1.207 121.097 119.950 -0.100 0.000 2.063 62 F HA -0.306 4.280 4.527 0.099 0.000 0.298 62 F C 2.183 177.971 175.800 -0.019 0.000 1.109 62 F CA 1.457 59.434 58.000 -0.038 0.000 1.212 62 F CB -0.891 38.092 39.000 -0.029 0.000 0.973 62 F HN 0.144 nan 8.300 nan 0.000 0.480 63 D N 0.154 120.651 120.400 0.161 0.000 2.137 63 D HA -0.180 4.516 4.640 0.095 0.000 0.193 63 D C 2.309 178.650 176.300 0.068 0.000 0.993 63 D CA 1.453 55.499 54.000 0.077 0.000 0.846 63 D CB -0.562 40.251 40.800 0.022 0.000 0.990 63 D HN 0.024 nan 8.370 nan 0.000 0.448 64 I N 0.405 120.998 120.570 0.039 0.000 2.248 64 I HA -0.230 3.997 4.170 0.095 0.000 0.248 64 I C 2.418 178.705 176.117 0.284 0.000 1.107 64 I CA 1.029 62.392 61.300 0.104 0.000 1.373 64 I CB -0.747 37.337 38.000 0.139 0.000 1.055 64 I HN -0.050 nan 8.210 nan 0.000 0.418 65 S N -0.049 115.828 115.700 0.295 0.000 2.383 65 S HA -0.222 4.305 4.470 0.095 0.000 0.229 65 S C 2.092 176.847 174.600 0.259 0.000 1.030 65 S CA 1.454 59.894 58.200 0.400 0.000 1.002 65 S CB -0.133 63.275 63.200 0.345 0.000 0.829 65 S HN 0.423 nan 8.310 nan 0.000 0.467 66 K N 0.393 120.904 120.400 0.185 0.000 2.217 66 K HA 0.015 4.392 4.320 0.095 0.000 0.202 66 K C 2.273 178.937 176.600 0.107 0.000 1.051 66 K CA 0.838 57.198 56.287 0.122 0.000 0.952 66 K CB -0.047 32.499 32.500 0.078 0.000 0.736 66 K HN 0.310 nan 8.250 nan 0.000 0.453 67 K N 1.531 121.999 120.400 0.114 0.000 2.044 67 K HA -0.054 4.322 4.320 0.095 0.000 0.204 67 K C 2.101 178.798 176.600 0.162 0.000 1.049 67 K CA 0.881 57.226 56.287 0.097 0.000 0.945 67 K CB -0.005 32.506 32.500 0.018 0.000 0.724 67 K HN 0.159 nan 8.250 nan 0.000 0.440 68 I N -1.254 119.450 120.570 0.223 0.000 2.567 68 I HA -0.137 4.090 4.170 0.095 0.000 0.257 68 I C 1.918 178.117 176.117 0.137 0.000 1.184 68 I CA 1.196 62.626 61.300 0.216 0.000 1.451 68 I CB -0.189 37.913 38.000 0.170 0.000 1.089 68 I HN 0.072 nan 8.210 nan 0.000 0.441 69 I N 0.751 121.398 120.570 0.128 0.000 3.564 69 I HA 0.034 4.261 4.170 0.095 0.000 0.294 69 I C 1.097 177.265 176.117 0.085 0.000 1.289 69 I CA 0.159 61.519 61.300 0.101 0.000 1.325 69 I CB -0.087 37.974 38.000 0.102 0.000 1.039 69 I HN 0.196 nan 8.210 nan 0.000 0.474 70 K N 1.632 122.084 120.400 0.088 0.000 2.120 70 K HA 0.133 4.510 4.320 0.095 0.000 0.245 70 K C 0.171 176.812 176.600 0.068 0.000 1.024 70 K CA -0.547 55.783 56.287 0.070 0.000 0.906 70 K CB 0.512 33.053 32.500 0.068 0.000 1.051 70 K HN 0.058 nan 8.250 nan 0.000 0.491 71 K N 0.496 120.929 120.400 0.055 0.000 2.414 71 K HA 0.040 4.417 4.320 0.095 0.000 0.272 71 K C -2.270 174.363 176.600 0.056 0.000 0.993 71 K CA -1.168 55.149 56.287 0.050 0.000 0.964 71 K CB 0.220 32.744 32.500 0.039 0.000 0.925 71 K HN 0.124 nan 8.250 nan 0.000 0.487 72 P HA -0.202 nan 4.420 nan 0.000 0.217 72 P C 0.731 178.061 177.300 0.050 0.000 1.148 72 P CA 1.416 64.548 63.100 0.053 0.000 0.834 72 P CB 0.108 31.835 31.700 0.044 0.000 0.783 73 S N -1.009 114.716 115.700 0.042 0.000 2.419 73 S HA -0.088 4.439 4.470 0.095 0.000 0.233 73 S C 1.209 175.834 174.600 0.042 0.000 1.016 73 S CA 1.220 59.442 58.200 0.037 0.000 0.974 73 S CB -0.414 62.803 63.200 0.030 0.000 0.786 73 S HN 0.159 nan 8.310 nan 0.000 0.492 74 K N 0.579 121.009 120.400 0.049 0.000 2.981 74 K HA 0.359 4.736 4.320 0.095 0.000 0.213 74 K C 0.749 177.392 176.600 0.072 0.000 1.154 74 K CA 0.158 56.475 56.287 0.051 0.000 1.111 74 K CB 0.297 32.822 32.500 0.042 0.000 0.975 74 K HN 0.355 nan 8.250 nan 0.000 0.462 75 G N 0.356 109.214 108.800 0.095 0.000 2.136 75 G HA2 -0.237 3.780 3.960 0.095 0.000 0.242 75 G HA3 -0.237 3.780 3.960 0.095 0.000 0.242 75 G C 0.471 175.493 174.900 0.204 0.000 0.989 75 G CA -0.037 45.160 45.100 0.161 0.000 0.682 75 G HN 0.521 nan 8.290 nan 0.000 0.522 76 G N -0.751 108.130 108.800 0.134 0.000 2.476 76 G HA2 0.650 4.667 3.960 0.095 0.000 0.269 76 G HA3 0.650 4.667 3.960 0.095 0.000 0.269 76 G C -0.217 174.738 174.900 0.091 0.000 1.195 76 G CA -0.561 44.614 45.100 0.124 0.000 0.843 76 G HN 0.714 nan 8.290 nan 0.000 0.545 77 L N 0.418 121.685 121.223 0.073 0.000 2.401 77 L HA 0.302 4.698 4.340 0.095 0.000 0.266 77 L C 0.708 177.613 176.870 0.058 0.000 0.991 77 L CA -0.747 54.102 54.840 0.015 0.000 0.818 77 L CB 2.551 44.546 42.059 -0.106 0.000 1.321 77 L HN 0.574 nan 8.230 nan 0.000 0.413 78 S N -0.068 115.696 115.700 0.106 0.000 2.517 78 S HA 0.001 4.528 4.470 0.095 0.000 0.214 78 S C 0.955 175.743 174.600 0.313 0.000 0.991 78 S CA -0.036 58.282 58.200 0.196 0.000 0.906 78 S CB -0.107 63.220 63.200 0.212 0.000 0.789 78 S HN 0.784 nan 8.310 nan 0.000 0.513 79 N N 1.196 120.015 118.700 0.197 0.000 2.321 79 N HA 0.138 4.934 4.740 0.095 0.000 0.242 79 N C -0.456 174.890 175.510 -0.272 0.000 1.141 79 N CA -0.011 53.090 53.050 0.085 0.000 0.864 79 N CB 0.246 38.763 38.487 0.049 0.000 1.100 79 N HN 0.077 nan 8.380 nan 0.000 0.510 80 V N 0.021 119.782 119.914 -0.254 0.000 2.876 80 V HA 0.622 4.799 4.120 0.095 0.000 0.312 80 V C -0.808 175.002 176.094 -0.473 0.000 1.085 80 V CA -1.015 60.981 62.300 -0.507 0.000 0.945 80 V CB 2.271 33.831 31.823 -0.438 0.000 1.017 80 V HN -0.010 nan 8.190 nan 0.000 0.428 81 V N 4.362 123.903 119.914 -0.622 0.000 2.817 81 V HA 0.637 4.814 4.120 0.095 0.000 0.303 81 V C -2.018 173.868 176.094 -0.347 0.000 1.151 81 V CA -0.356 61.738 62.300 -0.344 0.000 0.929 81 V CB 1.948 33.752 31.823 -0.032 0.000 1.030 81 V HN 0.637 nan 8.190 nan 0.000 0.427 82 F N 5.473 125.438 119.950 0.025 0.000 2.427 82 F HA 0.683 5.261 4.527 0.085 0.000 0.346 82 F C 0.260 176.078 175.800 0.031 0.000 1.120 82 F CA -0.770 57.244 58.000 0.024 0.000 1.033 82 F CB 1.936 40.954 39.000 0.030 0.000 1.126 82 F HN 0.273 nan 8.300 nan 0.000 0.462 83 V N 5.252 125.300 119.914 0.223 0.000 2.435 83 V HA 0.362 4.539 4.120 0.095 0.000 0.290 83 V C -0.033 176.123 176.094 0.102 0.000 1.030 83 V CA -0.736 61.642 62.300 0.131 0.000 0.881 83 V CB 1.705 33.581 31.823 0.089 0.000 0.983 83 V HN 0.351 nan 8.190 nan 0.000 0.445 84 I N 4.839 125.455 120.570 0.076 0.000 2.287 84 I HA 0.721 4.948 4.170 0.095 0.000 0.290 84 I C 0.423 176.566 176.117 0.043 0.000 1.069 84 I CA 0.136 61.463 61.300 0.044 0.000 1.237 84 I CB 0.171 38.192 38.000 0.034 0.000 1.418 84 I HN 0.779 nan 8.210 nan 0.000 0.481 85 A N 4.847 127.691 122.820 0.041 0.000 2.601 85 A HA 0.933 5.310 4.320 0.095 0.000 0.291 85 A C -1.309 176.302 177.584 0.045 0.000 1.075 85 A CA -0.514 51.550 52.037 0.044 0.000 0.671 85 A CB 1.490 20.520 19.000 0.049 0.000 1.277 85 A HN 0.654 nan 8.150 nan 0.000 0.417 86 A N -0.314 122.535 122.820 0.049 0.000 2.354 86 A HA 0.778 5.154 4.320 0.095 0.000 0.321 86 A C 1.085 178.709 177.584 0.066 0.000 1.125 86 A CA 0.158 52.231 52.037 0.060 0.000 0.799 86 A CB 0.956 19.994 19.000 0.063 0.000 1.293 86 A HN 2.372 nan 8.150 nan 0.000 0.452 87 A N 0.399 123.272 122.820 0.088 0.000 1.978 87 A HA -0.119 4.258 4.320 0.095 0.000 0.220 87 A C 1.506 179.101 177.584 0.019 0.000 1.170 87 A CA 2.284 54.364 52.037 0.072 0.000 0.636 87 A CB -0.545 18.534 19.000 0.132 0.000 0.810 87 A HN 0.868 nan 8.150 nan 0.000 0.448 88 E N 0.283 120.506 120.200 0.039 0.000 2.268 88 E HA -0.045 4.362 4.350 0.095 0.000 0.195 88 E C 0.473 177.072 176.600 -0.002 0.000 0.995 88 E CA 1.118 57.512 56.400 -0.011 0.000 0.836 88 E CB -0.039 29.683 29.700 0.036 0.000 0.763 88 E HN 0.651 nan 8.360 nan 0.000 0.491 89 S N -0.289 115.425 115.700 0.023 0.000 2.413 89 S HA 0.353 4.880 4.470 0.095 0.000 0.170 89 S C -0.462 174.166 174.600 0.046 0.000 1.294 89 S CA -0.779 57.440 58.200 0.032 0.000 1.201 89 S CB -0.309 62.912 63.200 0.036 0.000 1.328 89 S HN -0.014 nan 8.310 nan 0.000 0.418 90 L N 2.061 123.311 121.223 0.044 0.000 2.417 90 L HA 0.454 4.851 4.340 0.095 0.000 0.268 90 L C -2.110 174.800 176.870 0.067 0.000 1.158 90 L CA -1.887 52.983 54.840 0.050 0.000 0.819 90 L CB 0.072 42.156 42.059 0.042 0.000 1.112 90 L HN 0.308 nan 8.230 nan 0.000 0.458 91 P HA 0.003 nan 4.420 nan 0.000 0.271 91 P C 0.336 177.637 177.300 0.002 0.000 1.226 91 P CA -0.270 62.853 63.100 0.037 0.000 0.765 91 P CB 0.337 32.017 31.700 -0.033 0.000 0.835 92 F N 1.921 121.883 119.950 0.021 0.000 2.307 92 F HA -0.159 4.426 4.527 0.097 0.000 0.301 92 F C 1.288 177.100 175.800 0.020 0.000 1.076 92 F CA 1.089 59.098 58.000 0.016 0.000 1.383 92 F CB -0.953 38.054 39.000 0.012 0.000 1.055 92 F HN 0.203 nan 8.300 nan 0.000 0.526 93 E N 1.290 120.868 120.200 -1.038 0.000 2.333 93 E HA -0.061 4.346 4.350 0.095 0.000 0.198 93 E C 1.708 178.152 176.600 -0.259 0.000 1.007 93 E CA 1.022 56.992 56.400 -0.716 0.000 0.845 93 E CB -0.311 29.002 29.700 -0.646 0.000 0.766 93 E HN 0.562 nan 8.360 nan 0.000 0.507 94 L N 0.264 121.390 121.223 -0.161 0.000 2.628 94 L HA 0.156 4.553 4.340 0.095 0.000 0.229 94 L C 0.619 177.476 176.870 -0.022 0.000 1.137 94 L CA -0.372 54.432 54.840 -0.060 0.000 0.909 94 L CB 0.013 42.054 42.059 -0.030 0.000 1.137 94 L HN -0.089 nan 8.230 nan 0.000 0.470 95 K N 1.681 122.074 120.400 -0.012 0.000 2.447 95 K HA -0.087 4.289 4.320 0.095 0.000 0.281 95 K C 0.687 177.294 176.600 0.013 0.000 1.031 95 K CA 0.310 56.609 56.287 0.019 0.000 1.019 95 K CB 0.037 32.573 32.500 0.059 0.000 0.918 95 K HN 0.111 nan 8.250 nan 0.000 0.476 96 N N 3.571 122.275 118.700 0.007 0.000 2.705 96 N HA -0.236 4.561 4.740 0.095 0.000 0.255 96 N C -0.331 175.184 175.510 0.008 0.000 1.008 96 N CA 1.138 54.191 53.050 0.004 0.000 0.742 96 N CB -1.154 37.337 38.487 0.007 0.000 0.906 96 N HN 0.760 nan 8.380 nan 0.000 0.541 97 I N -1.631 118.944 120.570 0.008 0.000 4.471 97 I HA 0.365 4.592 4.170 0.095 0.000 0.326 97 I C 0.557 176.684 176.117 0.017 0.000 1.300 97 I CA 0.237 61.544 61.300 0.013 0.000 1.237 97 I CB 0.135 38.142 38.000 0.011 0.000 1.195 97 I HN 0.381 nan 8.210 nan 0.000 0.427 98 A N 0.802 123.628 122.820 0.011 0.000 2.331 98 A HA 0.224 4.601 4.320 0.095 0.000 0.283 98 A C 0.390 177.990 177.584 0.026 0.000 1.142 98 A CA -0.295 51.745 52.037 0.005 0.000 0.812 98 A CB 0.262 19.249 19.000 -0.021 0.000 1.074 98 A HN 0.332 nan 8.150 nan 0.000 0.497 99 D N 0.458 120.878 120.400 0.034 0.000 2.249 99 D HA 0.031 4.727 4.640 0.095 0.000 0.205 99 D C 0.395 176.761 176.300 0.110 0.000 0.962 99 D CA 1.636 55.675 54.000 0.065 0.000 0.860 99 D CB 0.280 41.115 40.800 0.057 0.000 0.955 99 D HN 0.642 nan 8.370 nan 0.000 0.505 100 S N -0.322 115.433 115.700 0.092 0.000 2.550 100 S HA 0.638 5.164 4.470 0.095 0.000 0.270 100 S C -0.883 173.673 174.600 -0.073 0.000 1.145 100 S CA -0.903 57.388 58.200 0.151 0.000 0.852 100 S CB 2.126 65.543 63.200 0.361 0.000 1.119 100 S HN 0.000 nan 8.310 nan 0.000 0.465 101 I N 1.941 122.507 120.570 -0.007 0.000 2.647 101 I HA 0.648 4.875 4.170 0.095 0.000 0.295 101 I C -0.545 175.620 176.117 0.081 0.000 1.078 101 I CA -0.571 60.679 61.300 -0.085 0.000 1.048 101 I CB 2.593 40.659 38.000 0.110 0.000 1.239 101 I HN 0.959 nan 8.210 nan 0.000 0.421 102 S N 5.957 121.729 115.700 0.120 0.000 2.549 102 S HA 0.769 5.296 4.470 0.095 0.000 0.280 102 S C -0.943 173.832 174.600 0.293 0.000 1.109 102 S CA -0.732 57.645 58.200 0.295 0.000 0.905 102 S CB 2.171 65.638 63.200 0.446 0.000 1.081 102 S HN 0.483 nan 8.310 nan 0.000 0.477 103 I N 2.393 123.163 120.570 0.333 0.000 2.517 103 I HA 0.295 4.521 4.170 0.095 0.000 0.280 103 I C -1.347 174.838 176.117 0.113 0.000 1.061 103 I CA -0.516 60.910 61.300 0.209 0.000 1.091 103 I CB 1.326 39.380 38.000 0.090 0.000 1.205 103 I HN 0.509 nan 8.210 nan 0.000 0.459 104 L N 6.728 127.984 121.223 0.055 0.000 2.280 104 L HA 0.497 4.894 4.340 0.095 0.000 0.287 104 L C -0.538 176.317 176.870 -0.025 0.000 1.023 104 L CA -0.825 53.908 54.840 -0.179 0.000 0.819 104 L CB 0.491 42.465 42.059 -0.141 0.000 1.212 104 L HN 0.476 nan 8.230 nan 0.000 0.420 105 F N 2.459 122.481 119.950 0.120 0.000 2.891 105 F HA -0.168 4.420 4.527 0.100 0.000 0.272 105 F C -1.824 174.229 175.800 0.422 0.000 1.004 105 F CA -0.644 57.514 58.000 0.264 0.000 0.938 105 F CB -1.887 37.216 39.000 0.172 0.000 0.939 105 F HN 0.381 nan 8.300 nan 0.000 0.833 106 P HA 0.043 nan 4.420 nan 0.000 0.272 106 P C -0.104 177.436 177.300 0.401 0.000 1.223 106 P CA -0.119 63.161 63.100 0.300 0.000 0.784 106 P CB 1.372 33.150 31.700 0.131 0.000 0.923 107 W N 2.028 123.369 121.300 0.069 0.000 2.882 107 W HA 0.436 5.149 4.660 0.089 0.000 0.345 107 W C 0.196 176.687 176.519 -0.048 0.000 1.125 107 W CA 0.918 58.273 57.345 0.016 0.000 1.167 107 W CB 2.136 31.492 29.460 -0.173 0.000 1.431 107 W HN 0.893 nan 8.180 nan 0.000 0.543 108 G N 1.750 110.112 108.800 -0.730 0.000 2.566 108 G HA2 -0.400 3.616 3.960 0.095 0.000 0.280 108 G HA3 -0.400 3.616 3.960 0.095 0.000 0.280 108 G C 0.940 175.620 174.900 -0.368 0.000 1.225 108 G CA 2.001 46.800 45.100 -0.500 0.000 0.966 108 G HN 1.222 nan 8.290 nan 0.000 0.560 109 T N -1.175 113.169 114.554 -0.348 0.000 2.759 109 T HA -0.083 4.324 4.350 0.095 0.000 0.269 109 T C 2.492 176.647 174.700 -0.908 0.000 1.042 109 T CA 2.531 64.265 62.100 -0.610 0.000 1.140 109 T CB -0.175 68.405 68.868 -0.481 0.000 0.864 109 T HN 1.278 nan 8.240 nan 0.000 0.455 110 L N 0.522 121.494 121.223 -0.419 0.000 2.093 110 L HA 0.227 4.624 4.340 0.095 0.000 0.208 110 L C 2.284 179.051 176.870 -0.172 0.000 1.085 110 L CA 1.351 56.077 54.840 -0.190 0.000 0.755 110 L CB -1.078 40.978 42.059 -0.004 0.000 0.904 110 L HN 0.336 nan 8.230 nan 0.000 0.435 111 L N -0.207 120.918 121.223 -0.164 0.000 2.046 111 L HA -0.202 4.194 4.340 0.095 0.000 0.208 111 L C 2.476 179.255 176.870 -0.152 0.000 1.077 111 L CA 2.121 56.903 54.840 -0.098 0.000 0.747 111 L CB -0.793 41.230 42.059 -0.059 0.000 0.896 111 L HN 0.559 nan 8.230 nan 0.000 0.432 112 E N -1.387 118.648 120.200 -0.275 0.000 2.051 112 E HA -0.278 4.129 4.350 0.095 0.000 0.192 112 E C 2.134 178.687 176.600 -0.078 0.000 0.991 112 E CA 1.599 57.853 56.400 -0.243 0.000 0.799 112 E CB -0.325 29.168 29.700 -0.346 0.000 0.748 112 E HN 0.595 nan 8.360 nan 0.000 0.449 113 Y N 0.109 120.367 120.300 -0.070 0.000 2.256 113 Y HA -0.150 4.455 4.550 0.091 0.000 0.288 113 Y C 2.324 178.172 175.900 -0.086 0.000 1.155 113 Y CA 0.638 58.696 58.100 -0.070 0.000 1.203 113 Y CB -0.717 37.694 38.460 -0.082 0.000 0.980 113 Y HN 0.010 nan 8.280 nan 0.000 0.530 114 V N -1.116 118.815 119.914 0.029 0.000 2.535 114 V HA -0.168 4.009 4.120 0.095 0.000 0.246 114 V C 2.019 178.236 176.094 0.204 0.000 1.045 114 V CA 1.104 63.367 62.300 -0.061 0.000 1.058 114 V CB -0.402 31.280 31.823 -0.235 0.000 0.689 114 V HN 0.183 nan 8.190 nan 0.000 0.461 115 I N -0.142 120.536 120.570 0.181 0.000 2.400 115 I HA -0.045 4.181 4.170 0.095 0.000 0.248 115 I C 2.299 178.590 176.117 0.289 0.000 1.109 115 I CA 1.061 62.512 61.300 0.251 0.000 1.425 115 I CB -0.547 37.444 38.000 -0.016 0.000 1.094 115 I HN 0.179 nan 8.210 nan 0.000 0.425 116 K N 1.866 122.362 120.400 0.160 0.000 2.015 116 K HA -0.124 4.252 4.320 0.095 0.000 0.220 116 K C -1.524 175.236 176.600 0.267 0.000 1.055 116 K CA 1.619 57.996 56.287 0.150 0.000 0.951 116 K CB -1.714 30.844 32.500 0.098 0.000 0.725 116 K HN 0.212 nan 8.250 nan 0.000 0.449 117 P HA 0.141 nan 4.420 nan 0.000 0.283 117 P C -1.240 176.110 177.300 0.083 0.000 1.278 117 P CA -0.517 62.673 63.100 0.150 0.000 0.834 117 P CB 0.714 32.443 31.700 0.050 0.000 1.150 118 N N 1.006 119.754 118.700 0.080 0.000 2.589 118 N HA 0.105 4.902 4.740 0.095 0.000 0.232 118 N C 0.968 176.457 175.510 -0.035 0.000 1.015 118 N CA -0.165 52.904 53.050 0.030 0.000 0.931 118 N CB 0.259 38.769 38.487 0.038 0.000 1.150 118 N HN 0.219 nan 8.380 nan 0.000 0.512 119 R N 1.657 122.139 120.500 -0.030 0.000 2.105 119 R HA -0.158 4.239 4.340 0.095 0.000 0.239 119 R C 1.148 177.417 176.300 -0.051 0.000 1.135 119 R CA 1.717 57.796 56.100 -0.035 0.000 0.967 119 R CB -0.001 30.278 30.300 -0.034 0.000 0.861 119 R HN 0.549 nan 8.270 nan 0.000 0.442 120 D N 0.154 120.508 120.400 -0.077 0.000 2.084 120 D HA -0.125 4.571 4.640 0.095 0.000 0.196 120 D C 1.672 177.898 176.300 -0.123 0.000 0.985 120 D CA 1.092 55.037 54.000 -0.092 0.000 0.826 120 D CB 0.094 40.835 40.800 -0.099 0.000 0.978 120 D HN -0.024 nan 8.370 nan 0.000 0.456 121 I N 0.690 121.131 120.570 -0.214 0.000 2.142 121 I HA -0.220 4.007 4.170 0.095 0.000 0.240 121 I C 2.516 178.564 176.117 -0.115 0.000 1.078 121 I CA 0.919 62.052 61.300 -0.279 0.000 1.343 121 I CB -1.196 36.408 38.000 -0.659 0.000 1.046 121 I HN 0.229 nan 8.210 nan 0.000 0.405 122 L N -0.043 121.148 121.223 -0.053 0.000 2.191 122 L HA -0.209 4.187 4.340 0.095 0.000 0.212 122 L C 2.715 179.692 176.870 0.177 0.000 1.103 122 L CA 1.201 56.105 54.840 0.106 0.000 0.769 122 L CB -0.605 41.527 42.059 0.122 0.000 0.908 122 L HN 0.256 nan 8.230 nan 0.000 0.438 123 S N 0.237 115.957 115.700 0.032 0.000 2.382 123 S HA -0.143 4.384 4.470 0.095 0.000 0.228 123 S C 1.786 176.368 174.600 -0.031 0.000 1.027 123 S CA 1.397 59.579 58.200 -0.030 0.000 0.991 123 S CB -0.140 63.028 63.200 -0.052 0.000 0.823 123 S HN 0.470 nan 8.310 nan 0.000 0.469 124 N N 1.102 119.791 118.700 -0.019 0.000 2.188 124 N HA -0.032 4.765 4.740 0.095 0.000 0.184 124 N C 1.733 177.256 175.510 0.023 0.000 1.018 124 N CA 1.214 54.257 53.050 -0.010 0.000 0.858 124 N CB -0.719 37.754 38.487 -0.023 0.000 0.989 124 N HN 0.288 nan 8.380 nan 0.000 0.426 125 V N 1.515 121.473 119.914 0.074 0.000 2.427 125 V HA -0.122 4.055 4.120 0.095 0.000 0.248 125 V C 2.410 178.590 176.094 0.144 0.000 1.051 125 V CA 1.580 63.967 62.300 0.145 0.000 1.048 125 V CB -0.971 30.991 31.823 0.232 0.000 0.666 125 V HN 0.265 nan 8.190 nan 0.000 0.456 126 A N -0.169 122.676 122.820 0.042 0.000 1.978 126 A HA -0.253 4.123 4.320 0.095 0.000 0.220 126 A C 1.905 179.397 177.584 -0.154 0.000 1.170 126 A CA 1.897 53.765 52.037 -0.281 0.000 0.636 126 A CB -0.549 18.088 19.000 -0.605 0.000 0.810 126 A HN 0.538 nan 8.150 nan 0.000 0.448 127 D N -0.113 120.241 120.400 -0.076 0.000 2.350 127 D HA -0.044 4.653 4.640 0.095 0.000 0.216 127 D C 1.632 177.922 176.300 -0.017 0.000 0.968 127 D CA 0.661 54.633 54.000 -0.046 0.000 0.894 127 D CB -0.102 40.684 40.800 -0.022 0.000 0.909 127 D HN 0.521 nan 8.370 nan 0.000 0.520 128 L N 0.007 121.230 121.223 0.000 0.000 2.418 128 L HA 0.140 4.537 4.340 0.095 0.000 0.218 128 L C 1.230 178.104 176.870 0.006 0.000 1.125 128 L CA -0.033 54.814 54.840 0.012 0.000 0.835 128 L CB -0.148 41.929 42.059 0.029 0.000 0.953 128 L HN -0.130 nan 8.230 nan 0.000 0.454 129 A N 0.468 123.286 122.820 -0.004 0.000 2.293 129 A HA 0.461 4.838 4.320 0.095 0.000 0.302 129 A C 0.017 177.596 177.584 -0.008 0.000 1.119 129 A CA -0.450 51.588 52.037 0.001 0.000 0.823 129 A CB 0.601 19.604 19.000 0.005 0.000 1.097 129 A HN 0.080 nan 8.150 nan 0.000 0.491 130 K N 0.355 120.761 120.400 0.010 0.000 2.127 130 K HA 0.215 4.591 4.320 0.095 0.000 0.240 130 K C 1.260 177.867 176.600 0.013 0.000 1.024 130 K CA -0.400 55.894 56.287 0.011 0.000 0.918 130 K CB 0.711 33.223 32.500 0.021 0.000 1.108 130 K HN 0.754 nan 8.250 nan 0.000 0.485 131 K N 1.490 121.897 120.400 0.012 0.000 2.032 131 K HA -0.352 4.025 4.320 0.095 0.000 0.218 131 K C 2.091 178.717 176.600 0.044 0.000 1.054 131 K CA 2.548 58.846 56.287 0.018 0.000 0.941 131 K CB -0.249 32.261 32.500 0.017 0.000 0.720 131 K HN 0.644 nan 8.250 nan 0.000 0.449 132 E N 0.195 120.426 120.200 0.052 0.000 1.992 132 E HA 0.015 4.421 4.350 0.095 0.000 0.202 132 E C 0.749 177.421 176.600 0.120 0.000 1.007 132 E CA 1.372 57.817 56.400 0.076 0.000 0.857 132 E CB -1.437 28.300 29.700 0.062 0.000 0.796 132 E HN 0.891 nan 8.360 nan 0.000 0.486 133 A N 0.284 123.175 122.820 0.119 0.000 1.478 133 A HA 0.061 4.438 4.320 0.095 0.000 0.209 133 A C -0.060 177.673 177.584 0.248 0.000 1.187 133 A CA 1.159 53.288 52.037 0.154 0.000 0.583 133 A CB -1.996 nan 19.000 nan 0.000 1.272 133 A HN 1.512 nan 8.150 nan 0.000 0.177 134 H N 2.084 121.249 119.070 0.159 0.000 2.479 134 H HA 0.816 5.432 4.556 0.101 0.000 0.335 134 H C -0.365 175.088 175.328 0.208 0.000 1.142 134 H CA -0.237 55.903 56.048 0.152 0.000 1.234 134 H CB 0.747 30.555 29.762 0.077 0.000 1.503 134 H HN 1.331 nan 8.280 nan 0.000 0.510 135 F N 1.486 120.991 119.950 -0.741 0.000 2.599 135 F HA 0.551 5.141 4.527 0.104 0.000 0.311 135 F C -1.463 173.878 175.800 -0.765 0.000 1.076 135 F CA -1.044 56.608 58.000 -0.580 0.000 0.937 135 F CB 1.783 40.548 39.000 -0.392 0.000 1.282 135 F HN 0.632 nan 8.300 nan 0.000 0.460 136 E N 2.791 122.735 120.200 -0.426 0.000 2.274 136 E HA 0.438 4.845 4.350 0.095 0.000 0.269 136 E C -2.402 174.156 176.600 -0.069 0.000 0.891 136 E CA -0.660 55.532 56.400 -0.347 0.000 0.784 136 E CB 1.352 31.009 29.700 -0.071 0.000 1.225 136 E HN 0.550 nan 8.360 nan 0.000 0.412 137 F N 3.461 123.405 119.950 -0.010 0.000 2.427 137 F HA 0.380 4.933 4.527 0.043 0.000 0.348 137 F C -0.337 175.389 175.800 -0.124 0.000 1.125 137 F CA -1.110 56.865 58.000 -0.042 0.000 0.989 137 F CB 1.756 40.742 39.000 -0.022 0.000 1.165 137 F HN 0.152 nan 8.300 nan 0.000 0.442 138 V N 3.197 123.119 119.914 0.013 0.000 2.357 138 V HA 0.688 4.865 4.120 0.095 0.000 0.284 138 V C -0.031 175.985 176.094 -0.131 0.000 1.018 138 V CA -0.534 61.669 62.300 -0.163 0.000 0.841 138 V CB 1.465 33.004 31.823 -0.474 0.000 0.991 138 V HN 0.867 nan 8.190 nan 0.000 0.437 139 T N 0.550 115.156 114.554 0.088 0.000 2.838 139 T HA 0.840 5.246 4.350 0.095 0.000 0.292 139 T C -0.515 174.449 174.700 0.440 0.000 1.113 139 T CA -0.808 61.450 62.100 0.264 0.000 1.008 139 T CB 2.350 71.377 68.868 0.266 0.000 1.259 139 T HN 0.660 nan 8.240 nan 0.000 0.520 140 T N -0.391 114.433 114.554 0.449 0.000 2.957 140 T HA 0.513 4.920 4.350 0.095 0.000 0.336 140 T C -1.506 173.430 174.700 0.393 0.000 1.462 140 T CA -0.412 61.898 62.100 0.350 0.000 1.073 140 T CB 1.779 70.713 68.868 0.109 0.000 1.319 140 T HN 0.746 nan 8.240 nan 0.000 0.485 141 Y N 2.385 122.765 120.300 0.133 0.000 2.921 141 Y HA 0.578 5.185 4.550 0.095 0.000 0.246 141 Y C 0.893 176.823 175.900 0.050 0.000 1.030 141 Y CA 0.200 58.352 58.100 0.088 0.000 1.338 141 Y CB 0.576 39.057 38.460 0.036 0.000 1.493 141 Y HN 0.592 nan 8.280 nan 0.000 0.452 142 S N 0.694 116.425 115.700 0.052 0.000 2.593 142 S HA 0.557 5.084 4.470 0.095 0.000 0.297 142 S C -0.323 174.238 174.600 -0.066 0.000 1.112 142 S CA -0.129 58.037 58.200 -0.058 0.000 1.043 142 S CB 1.110 64.300 63.200 -0.017 0.000 1.054 142 S HN 0.435 nan 8.310 nan 0.000 0.516 161 A N 0.656 123.476 122.820 -0.001 0.000 1.968 161 A HA -0.081 4.296 4.320 0.095 0.000 0.217 161 A C 1.757 179.301 177.584 -0.067 0.000 1.169 161 A CA 1.291 53.324 52.037 -0.006 0.000 0.638 161 A CB -0.648 18.355 19.000 0.005 0.000 0.812 161 A HN 0.498 nan 8.150 nan 0.000 0.446 162 Y N -0.364 119.756 120.300 -0.299 0.000 2.181 162 Y HA -0.197 4.409 4.550 0.092 0.000 0.288 162 Y C 1.684 177.305 175.900 -0.466 0.000 1.146 162 Y CA 1.790 59.629 58.100 -0.435 0.000 1.164 162 Y CB -0.425 37.612 38.460 -0.706 0.000 0.982 162 Y HN 0.269 nan 8.280 nan 0.000 0.515 163 F N -0.404 119.285 119.950 -0.435 0.000 2.502 163 F HA -0.043 4.542 4.527 0.097 0.000 0.298 163 F C 1.875 177.583 175.800 -0.154 0.000 1.111 163 F CA 0.856 58.548 58.000 -0.513 0.000 1.445 163 F CB -0.438 38.367 39.000 -0.325 0.000 1.081 163 F HN 0.066 nan 8.300 nan 0.000 0.558 164 L N -0.633 120.619 121.223 0.048 0.000 2.567 164 L HA 0.093 4.489 4.340 0.095 0.000 0.225 164 L C 1.229 178.117 176.870 0.032 0.000 1.119 164 L CA -0.158 54.726 54.840 0.073 0.000 0.871 164 L CB -0.414 41.685 42.059 0.067 0.000 1.036 164 L HN 0.036 nan 8.230 nan 0.000 0.459 165 S N -0.766 114.910 115.700 -0.041 0.000 2.568 165 S HA -0.001 4.525 4.470 0.095 0.000 0.282 165 S C 0.968 175.570 174.600 0.002 0.000 1.338 165 S CA -0.523 57.650 58.200 -0.044 0.000 1.045 165 S CB 1.200 64.327 63.200 -0.121 0.000 0.873 165 S HN 0.148 nan 8.310 nan 0.000 0.516 166 E N 1.219 121.421 120.200 0.003 0.000 2.153 166 E HA -0.140 4.266 4.350 0.095 0.000 0.194 166 E C 2.035 178.636 176.600 0.001 0.000 0.988 166 E CA 1.452 57.857 56.400 0.010 0.000 0.811 166 E CB -0.319 29.385 29.700 0.007 0.000 0.746 166 E HN 0.850 nan 8.360 nan 0.000 0.466 167 Q N -0.712 119.083 119.800 -0.009 0.000 2.020 167 Q HA -0.208 4.188 4.340 0.095 0.000 0.202 167 Q C 1.947 177.937 176.000 -0.016 0.000 0.982 167 Q CA 1.379 57.175 55.803 -0.011 0.000 0.838 167 Q CB -0.239 28.494 28.738 -0.008 0.000 0.899 167 Q HN 0.406 nan 8.270 nan 0.000 0.423 168 Y N 1.207 121.402 120.300 -0.176 0.000 2.181 168 Y HA -0.229 4.378 4.550 0.094 0.000 0.288 168 Y C 2.248 178.117 175.900 -0.051 0.000 1.146 168 Y CA 2.060 60.052 58.100 -0.180 0.000 1.164 168 Y CB -0.074 38.145 38.460 -0.401 0.000 0.982 168 Y HN 0.019 nan 8.280 nan 0.000 0.515 169 K N -0.051 120.358 120.400 0.016 0.000 2.057 169 K HA -0.174 4.203 4.320 0.095 0.000 0.207 169 K C 2.177 178.745 176.600 -0.054 0.000 1.049 169 K CA 1.285 57.572 56.287 0.000 0.000 0.931 169 K CB -0.375 32.160 32.500 0.058 0.000 0.714 169 K HN 0.367 nan 8.250 nan 0.000 0.440 170 A N 1.171 123.963 122.820 -0.047 0.000 1.929 170 A HA -0.132 4.244 4.320 0.095 0.000 0.216 170 A C 1.801 179.342 177.584 -0.071 0.000 1.176 170 A CA 1.394 53.404 52.037 -0.045 0.000 0.628 170 A CB -0.328 18.656 19.000 -0.028 0.000 0.816 170 A HN 0.443 nan 8.150 nan 0.000 0.444 171 E N -0.743 119.392 120.200 -0.109 0.000 2.107 171 E HA -0.121 4.285 4.350 0.095 0.000 0.191 171 E C 1.790 178.305 176.600 -0.142 0.000 0.982 171 E CA 0.867 57.196 56.400 -0.119 0.000 0.809 171 E CB -0.175 29.451 29.700 -0.123 0.000 0.756 171 E HN 0.432 nan 8.360 nan 0.000 0.459 172 L N 0.671 121.756 121.223 -0.230 0.000 2.093 172 L HA -0.123 4.274 4.340 0.095 0.000 0.208 172 L C 2.457 179.313 176.870 -0.025 0.000 1.085 172 L CA 1.316 56.071 54.840 -0.141 0.000 0.755 172 L CB -0.475 41.450 42.059 -0.222 0.000 0.904 172 L HN 0.003 nan 8.230 nan 0.000 0.435 173 S N -0.554 115.113 115.700 -0.055 0.000 2.368 173 S HA -0.190 4.336 4.470 0.095 0.000 0.225 173 S C 1.752 176.310 174.600 -0.070 0.000 1.030 173 S CA 1.654 59.822 58.200 -0.053 0.000 0.999 173 S CB -0.415 62.761 63.200 -0.041 0.000 0.844 173 S HN 0.601 nan 8.310 nan 0.000 0.459 174 N N 0.131 118.794 118.700 -0.062 0.000 2.520 174 N HA 0.026 4.823 4.740 0.095 0.000 0.185 174 N C 1.054 176.523 175.510 -0.069 0.000 1.068 174 N CA 0.811 53.825 53.050 -0.060 0.000 0.911 174 N CB 0.002 38.459 38.487 -0.050 0.000 0.961 174 N HN 0.289 nan 8.380 nan 0.000 0.446 175 S N -0.977 114.686 115.700 -0.062 0.000 2.535 175 S HA 0.196 4.722 4.470 0.095 0.000 0.214 175 S C 1.272 175.749 174.600 -0.204 0.000 0.980 175 S CA 0.391 58.556 58.200 -0.059 0.000 0.907 175 S CB 1.029 64.266 63.200 0.063 0.000 0.790 175 S HN 0.568 nan 8.310 nan 0.000 0.510 176 G N 0.951 109.593 108.800 -0.264 0.000 2.168 176 G HA2 -0.178 3.839 3.960 0.095 0.000 0.197 176 G HA3 -0.178 3.839 3.960 0.095 0.000 0.197 176 G C -0.275 174.207 174.900 -0.696 0.000 0.997 176 G CA -0.705 44.118 45.100 -0.461 0.000 0.658 176 G HN 0.358 nan 8.290 nan 0.000 0.513 177 F N 1.520 121.312 119.950 -0.263 0.000 2.375 177 F HA 0.612 5.143 4.527 0.005 0.000 0.361 177 F C 0.832 176.514 175.800 -0.197 0.000 1.117 177 F CA -0.823 56.931 58.000 -0.409 0.000 1.037 177 F CB 1.442 40.017 39.000 -0.709 0.000 1.192 177 F HN -0.106 nan 8.300 nan 0.000 0.452 178 R N 4.511 125.011 120.500 0.001 0.000 2.204 178 R HA 0.464 4.860 4.340 0.095 0.000 0.341 178 R C -0.500 175.861 176.300 0.102 0.000 1.035 178 R CA -0.535 55.520 56.100 -0.075 0.000 0.887 178 R CB 0.936 30.968 30.300 -0.448 0.000 1.114 178 R HN 0.616 nan 8.270 nan 0.000 0.473 179 I N 3.288 123.964 120.570 0.177 0.000 2.598 179 I HA -0.102 4.125 4.170 0.095 0.000 0.284 179 I C 0.645 176.820 176.117 0.096 0.000 1.140 179 I CA 0.528 61.929 61.300 0.169 0.000 1.420 179 I CB 0.646 38.756 38.000 0.183 0.000 1.387 179 I HN 0.588 nan 8.210 nan 0.000 0.553 180 D N 3.523 123.952 120.400 0.049 0.000 2.422 180 D HA 0.075 4.772 4.640 0.095 0.000 0.218 180 D C 0.025 176.347 176.300 0.035 0.000 1.047 180 D CA 0.676 54.721 54.000 0.074 0.000 0.885 180 D CB 0.549 41.413 40.800 0.108 0.000 1.035 180 D HN 0.582 nan 8.370 nan 0.000 0.502 181 D N -0.534 119.863 120.400 -0.004 0.000 2.654 181 D HA 0.311 5.008 4.640 0.095 0.000 0.231 181 D C -1.709 174.588 176.300 -0.006 0.000 1.239 181 D CA -0.589 53.411 54.000 0.000 0.000 0.790 181 D CB 2.251 43.044 40.800 -0.012 0.000 1.480 181 D HN -0.333 nan 8.370 nan 0.000 0.442 182 V N 2.795 122.727 119.914 0.030 0.000 2.577 182 V HA 0.552 4.728 4.120 0.095 0.000 0.303 182 V C -0.534 175.602 176.094 0.069 0.000 1.042 182 V CA -0.758 61.574 62.300 0.054 0.000 0.872 182 V CB 1.707 33.599 31.823 0.115 0.000 0.998 182 V HN 0.568 nan 8.190 nan 0.000 0.423 183 K N 3.034 123.469 120.400 0.059 0.000 2.422 183 K HA 0.537 4.914 4.320 0.095 0.000 0.251 183 K C -0.870 175.770 176.600 0.067 0.000 0.933 183 K CA -0.634 55.679 56.287 0.044 0.000 0.798 183 K CB 2.465 34.941 32.500 -0.039 0.000 1.238 183 K HN 0.784 nan 8.250 nan 0.000 0.428 184 E N 5.128 125.361 120.200 0.055 0.000 2.081 184 E HA 0.230 4.637 4.350 0.095 0.000 0.281 184 E C -0.966 175.577 176.600 -0.095 0.000 0.986 184 E CA -0.486 55.876 56.400 -0.063 0.000 0.796 184 E CB 0.655 30.360 29.700 0.009 0.000 1.085 184 E HN 0.436 nan 8.360 nan 0.000 0.398 185 L N 3.587 124.749 121.223 -0.102 0.000 2.344 185 L HA 0.411 4.807 4.340 0.095 0.000 0.272 185 L C 0.092 177.071 176.870 0.181 0.000 1.035 185 L CA -0.966 53.862 54.840 -0.020 0.000 0.807 185 L CB 1.212 43.201 42.059 -0.117 0.000 1.237 185 L HN 0.615 nan 8.230 nan 0.000 0.442 186 D N -1.104 119.422 120.400 0.210 0.000 2.487 186 D HA 0.185 4.882 4.640 0.095 0.000 0.262 186 D C 0.393 176.907 176.300 0.355 0.000 1.130 186 D CA -0.715 53.454 54.000 0.282 0.000 1.038 186 D CB 0.491 41.383 40.800 0.155 0.000 1.142 186 D HN 0.355 nan 8.370 nan 0.000 0.575 187 N N -0.205 118.704 118.700 0.349 0.000 2.104 187 N HA -0.233 4.563 4.740 0.095 0.000 0.190 187 N C 1.411 176.984 175.510 0.106 0.000 1.024 187 N CA 1.156 54.365 53.050 0.265 0.000 0.853 187 N CB -0.083 38.536 38.487 0.220 0.000 1.008 187 N HN 0.655 nan 8.380 nan 0.000 0.424 188 E N 0.547 120.822 120.200 0.125 0.000 2.086 188 E HA -0.281 4.125 4.350 0.095 0.000 0.200 188 E C 1.952 178.591 176.600 0.064 0.000 1.012 188 E CA 1.366 57.822 56.400 0.092 0.000 0.812 188 E CB -0.206 29.552 29.700 0.098 0.000 0.743 188 E HN 0.419 nan 8.360 nan 0.000 0.453 189 Y N 0.630 120.925 120.300 -0.009 0.000 2.114 189 Y HA -0.204 4.401 4.550 0.091 0.000 0.284 189 Y C 2.100 177.985 175.900 -0.025 0.000 1.143 189 Y CA 1.732 59.820 58.100 -0.021 0.000 1.135 189 Y CB -0.390 38.074 38.460 0.007 0.000 0.980 189 Y HN -0.071 nan 8.280 nan 0.000 0.499 190 V N 0.995 120.849 119.914 -0.099 0.000 2.720 190 V HA -0.293 3.884 4.120 0.095 0.000 0.256 190 V C 2.061 178.040 176.094 -0.191 0.000 1.082 190 V CA 2.003 64.206 62.300 -0.162 0.000 1.101 190 V CB -0.712 30.674 31.823 -0.727 0.000 0.693 190 V HN 0.351 nan 8.190 nan 0.000 0.479 191 K N 0.637 120.901 120.400 -0.227 0.000 2.442 191 K HA -0.232 4.145 4.320 0.095 0.000 0.198 191 K C 2.231 178.691 176.600 -0.233 0.000 1.044 191 K CA 1.410 57.549 56.287 -0.245 0.000 0.948 191 K CB -0.124 32.341 32.500 -0.058 0.000 0.762 191 K HN 0.797 nan 8.250 nan 0.000 0.472 192 Q N -0.103 119.497 119.800 -0.333 0.000 2.230 192 Q HA -0.045 4.351 4.340 0.095 0.000 0.202 192 Q C 0.051 175.779 176.000 -0.454 0.000 0.963 192 Q CA 0.516 56.058 55.803 -0.435 0.000 0.866 192 Q CB -0.174 28.169 28.738 -0.660 0.000 0.931 192 Q HN 0.034 nan 8.270 nan 0.000 0.452 193 F N 2.280 122.074 119.950 -0.260 0.000 2.518 193 F HA 0.092 4.675 4.527 0.093 0.000 0.359 193 F C 0.921 176.627 175.800 -0.157 0.000 1.118 193 F CA -0.349 57.549 58.000 -0.169 0.000 1.287 193 F CB 0.474 39.397 39.000 -0.127 0.000 1.132 193 F HN 0.009 nan 8.300 nan 0.000 0.587 194 N N 0.211 118.956 118.700 0.076 0.000 2.461 194 N HA -0.070 4.727 4.740 0.095 0.000 0.188 194 N C 0.283 175.816 175.510 0.038 0.000 1.134 194 N CA 0.137 53.207 53.050 0.033 0.000 0.878 194 N CB 0.100 38.615 38.487 0.046 0.000 0.972 194 N HN 0.406 nan 8.380 nan 0.000 0.456 195 S N 0.382 116.128 115.700 0.076 0.000 2.516 195 S HA 0.047 4.573 4.470 0.095 0.000 0.282 195 S C 1.282 175.873 174.600 -0.016 0.000 1.286 195 S CA -0.532 57.700 58.200 0.054 0.000 1.066 195 S CB 0.209 63.462 63.200 0.089 0.000 0.884 195 S HN 0.075 nan 8.310 nan 0.000 0.491 196 L N 6.232 127.464 121.223 0.016 0.000 2.131 196 L HA -0.023 4.374 4.340 0.095 0.000 0.210 196 L C 1.891 178.783 176.870 0.037 0.000 1.092 196 L CA 1.589 56.434 54.840 0.008 0.000 0.759 196 L CB -0.796 41.276 42.059 0.022 0.000 0.903 196 L HN 0.904 nan 8.230 nan 0.000 0.435 197 W N -0.050 121.153 121.300 -0.162 0.000 2.381 197 W HA -0.192 4.521 4.660 0.090 0.000 0.301 197 W C 2.201 178.541 176.519 -0.300 0.000 1.205 197 W CA 1.013 58.239 57.345 -0.198 0.000 1.285 197 W CB 0.094 29.456 29.460 -0.163 0.000 1.133 197 W HN 0.190 nan 8.180 nan 0.000 0.521 198 A N 1.133 123.650 122.820 -0.506 0.000 1.930 198 A HA -0.198 4.179 4.320 0.095 0.000 0.217 198 A C 1.959 179.115 177.584 -0.715 0.000 1.175 198 A CA 1.787 53.251 52.037 -0.954 0.000 0.627 198 A CB -0.729 17.783 19.000 -0.813 0.000 0.815 198 A HN 0.322 nan 8.150 nan 0.000 0.443 199 K N -0.753 119.341 120.400 -0.510 0.000 2.097 199 K HA -0.144 4.232 4.320 0.095 0.000 0.205 199 K C 2.364 178.651 176.600 -0.522 0.000 1.050 199 K CA 1.369 57.255 56.287 -0.670 0.000 0.938 199 K CB -0.179 32.036 32.500 -0.474 0.000 0.718 199 K HN 0.521 nan 8.250 nan 0.000 0.442 200 R N 1.462 121.793 120.500 -0.282 0.000 2.073 200 R HA -0.121 4.275 4.340 0.095 0.000 0.234 200 R C 2.218 178.386 176.300 -0.220 0.000 1.134 200 R CA 1.208 57.226 56.100 -0.137 0.000 0.952 200 R CB -0.304 29.969 30.300 -0.045 0.000 0.850 200 R HN 0.101 nan 8.270 nan 0.000 0.433 201 L N 0.329 121.285 121.223 -0.445 0.000 2.046 201 L HA -0.136 4.261 4.340 0.095 0.000 0.208 201 L C 2.776 179.578 176.870 -0.114 0.000 1.077 201 L CA 1.428 56.051 54.840 -0.361 0.000 0.747 201 L CB -0.554 41.157 42.059 -0.581 0.000 0.896 201 L HN 0.377 nan 8.230 nan 0.000 0.432 202 A N -0.412 122.241 122.820 -0.280 0.000 1.897 202 A HA -0.145 4.231 4.320 0.095 0.000 0.215 202 A C 1.833 179.411 177.584 -0.010 0.000 1.181 202 A CA 1.245 53.163 52.037 -0.199 0.000 0.620 202 A CB -0.563 18.146 19.000 -0.483 0.000 0.821 202 A HN 0.332 nan 8.150 nan 0.000 0.443 203 F N 0.321 120.242 119.950 -0.049 0.000 2.811 203 F HA 0.212 4.797 4.527 0.098 0.000 0.301 203 F C 1.855 177.642 175.800 -0.022 0.000 1.151 203 F CA -0.414 57.567 58.000 -0.032 0.000 1.412 203 F CB -1.109 37.867 39.000 -0.040 0.000 1.113 203 F HN 0.212 nan 8.300 nan 0.000 0.579 204 G N 0.077 108.960 108.800 0.138 0.000 2.928 204 G HA2 0.188 4.205 3.960 0.095 0.000 0.163 204 G HA3 0.188 4.205 3.960 0.095 0.000 0.163 204 G C 0.342 175.276 174.900 0.057 0.000 1.573 204 G CA -0.660 44.485 45.100 0.074 0.000 1.084 204 G HN -0.028 nan 8.290 nan 0.000 0.569 205 R N 0.211 120.726 120.500 0.025 0.000 2.679 205 R HA 0.179 4.575 4.340 0.095 0.000 0.269 205 R C 0.333 176.640 176.300 0.012 0.000 1.076 205 R CA -0.416 55.692 56.100 0.014 0.000 1.160 205 R CB 0.540 30.838 30.300 -0.004 0.000 1.054 205 R HN 0.440 nan 8.270 nan 0.000 0.507 206 K N 2.085 122.492 120.400 0.012 0.000 2.484 206 K HA -0.054 4.323 4.320 0.095 0.000 0.280 206 K C -0.132 176.443 176.600 -0.041 0.000 1.013 206 K CA 0.603 56.897 56.287 0.012 0.000 1.029 206 K CB 0.546 33.054 32.500 0.013 0.000 0.902 206 K HN 0.504 nan 8.250 nan 0.000 0.481 207 R N 2.087 122.535 120.500 -0.085 0.000 2.774 207 R HA 0.277 4.673 4.340 0.095 0.000 0.272 207 R C -1.363 174.689 176.300 -0.413 0.000 1.000 207 R CA -0.689 55.247 56.100 -0.274 0.000 0.906 207 R CB 1.987 32.035 30.300 -0.420 0.000 1.227 207 R HN 0.592 nan 8.270 nan 0.000 0.468 208 S N 1.919 117.332 115.700 -0.477 0.000 2.462 208 S HA 0.569 5.095 4.470 0.095 0.000 0.294 208 S C -1.293 172.824 174.600 -0.804 0.000 1.144 208 S CA -0.369 57.527 58.200 -0.506 0.000 1.088 208 S CB 0.525 63.543 63.200 -0.302 0.000 1.009 208 S HN 0.322 nan 8.310 nan 0.000 0.484 209 F N 2.070 121.754 119.950 -0.444 0.000 2.522 209 F HA 0.664 5.246 4.527 0.092 0.000 0.324 209 F C -0.559 174.848 175.800 -0.656 0.000 1.077 209 F CA -0.942 56.876 58.000 -0.304 0.000 0.944 209 F CB 1.225 40.217 39.000 -0.013 0.000 1.175 209 F HN 0.394 nan 8.300 nan 0.000 0.468 210 F N 1.206 121.292 119.950 0.226 0.000 2.529 210 F HA 0.558 5.140 4.527 0.091 0.000 0.320 210 F C -0.246 175.495 175.800 -0.099 0.000 1.118 210 F CA -0.916 57.115 58.000 0.051 0.000 0.915 210 F CB 2.101 41.140 39.000 0.065 0.000 1.161 210 F HN 0.278 nan 8.300 nan 0.000 0.445 211 R N 2.872 123.392 120.500 0.033 0.000 2.409 211 R HA 0.742 5.138 4.340 0.095 0.000 0.313 211 R C -2.050 174.190 176.300 -0.100 0.000 0.953 211 R CA -0.458 55.606 56.100 -0.058 0.000 0.849 211 R CB 1.419 31.673 30.300 -0.077 0.000 1.171 211 R HN 0.578 nan 8.270 nan 0.000 0.458 212 V N 4.196 124.027 119.914 -0.138 0.000 2.370 212 V HA 0.449 4.626 4.120 0.095 0.000 0.283 212 V C -0.415 175.514 176.094 -0.275 0.000 1.023 212 V CA -0.396 61.835 62.300 -0.116 0.000 0.857 212 V CB 1.500 33.327 31.823 0.006 0.000 0.985 212 V HN 0.965 nan 8.190 nan 0.000 0.443 213 S N 2.929 118.378 115.700 -0.417 0.000 2.595 213 S HA 1.027 5.554 4.470 0.095 0.000 0.281 213 S C -0.218 173.845 174.600 -0.895 0.000 1.117 213 S CA -0.113 57.549 58.200 -0.896 0.000 0.873 213 S CB 2.484 65.403 63.200 -0.467 0.000 1.108 213 S HN 1.344 nan 8.310 nan 0.000 0.477 214 G N 0.675 108.650 108.800 -1.375 0.000 2.392 214 G HA2 0.475 4.491 3.960 0.095 0.000 0.260 214 G HA3 0.475 4.491 3.960 0.095 0.000 0.260 214 G C -1.688 173.110 174.900 -0.170 0.000 1.226 214 G CA -0.523 44.293 45.100 -0.474 0.000 0.913 214 G HN 1.314 nan 8.290 nan 0.000 0.483 215 H N -0.917 118.278 119.070 0.208 0.000 2.731 215 H HA 0.813 5.426 4.556 0.095 0.000 0.368 215 H C -0.285 175.233 175.328 0.318 0.000 1.168 215 H CA -0.811 55.403 56.048 0.276 0.000 1.181 215 H CB 1.137 30.990 29.762 0.152 0.000 1.743 215 H HN 0.446 nan 8.280 nan 0.000 0.547 216 V N 0.000 120.031 119.914 0.196 0.000 2.409 216 V HA 0.000 4.177 4.120 0.095 0.000 0.244 216 V CA 0.000 62.246 62.300 -0.089 0.000 1.235 216 V CB 0.000 31.741 31.823 -0.137 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556