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 2iy4_1_I DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLHEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYQQG IELTDKEGDN VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.112 176.094 0.030 0.000 1.182 7 V CA 0.000 62.322 62.300 0.037 0.000 1.235 7 V CB 0.000 31.845 31.823 0.037 0.000 1.184 8 D N -1.138 119.289 120.400 0.045 0.000 2.752 8 D HA 0.343 4.984 4.640 0.002 0.000 0.313 8 D C 0.614 176.952 176.300 0.064 0.000 1.225 8 D CA 0.425 54.444 54.000 0.033 0.000 0.976 8 D CB 0.985 41.797 40.800 0.020 0.000 1.443 8 D HN -0.092 nan 8.370 nan 0.000 0.515 9 T N -0.260 114.319 114.554 0.041 0.000 2.788 9 T HA -0.102 4.249 4.350 0.002 0.000 0.268 9 T C 1.495 176.256 174.700 0.102 0.000 1.044 9 T CA 1.447 63.587 62.100 0.066 0.000 1.139 9 T CB -0.177 68.700 68.868 0.015 0.000 0.867 9 T HN 0.355 nan 8.240 nan 0.000 0.454 10 K N 0.707 121.138 120.400 0.052 0.000 2.097 10 K HA -0.071 4.250 4.320 0.002 0.000 0.206 10 K C 2.433 179.044 176.600 0.018 0.000 1.049 10 K CA 0.906 57.206 56.287 0.021 0.000 0.933 10 K CB -0.036 32.460 32.500 -0.006 0.000 0.717 10 K HN 0.259 nan 8.250 nan 0.000 0.442 11 E N 0.505 120.737 120.200 0.054 0.000 2.072 11 E HA -0.170 4.181 4.350 0.002 0.000 0.191 11 E C 1.832 178.508 176.600 0.126 0.000 0.985 11 E CA 0.971 57.416 56.400 0.075 0.000 0.801 11 E CB -0.300 29.452 29.700 0.086 0.000 0.750 11 E HN 0.248 nan 8.360 nan 0.000 0.452 12 F N 1.094 121.063 119.950 0.032 0.000 2.102 12 F HA -0.199 4.330 4.527 0.003 0.000 0.298 12 F C 2.082 177.930 175.800 0.079 0.000 1.105 12 F CA 0.873 58.905 58.000 0.054 0.000 1.239 12 F CB -0.134 38.874 39.000 0.012 0.000 0.991 12 F HN -0.031 nan 8.300 nan 0.000 0.474 13 L N 0.896 122.193 121.223 0.122 0.000 1.994 13 L HA -0.237 4.104 4.340 0.002 0.000 0.208 13 L C 2.276 179.108 176.870 -0.065 0.000 1.071 13 L CA 1.672 56.525 54.840 0.021 0.000 0.745 13 L CB -1.660 40.442 42.059 0.070 0.000 0.892 13 L HN 0.171 nan 8.230 nan 0.000 0.431 14 N N -1.203 117.453 118.700 -0.074 0.000 2.094 14 N HA -0.260 4.481 4.740 0.002 0.000 0.191 14 N C 2.056 177.604 175.510 0.063 0.000 1.023 14 N CA 1.354 54.307 53.050 -0.161 0.000 0.857 14 N CB -0.277 37.916 38.487 -0.490 0.000 1.013 14 N HN 0.472 nan 8.380 nan 0.000 0.426 15 H N 0.133 119.210 119.070 0.013 0.000 2.352 15 H HA -0.084 4.473 4.556 0.002 0.000 0.299 15 H C 1.173 176.471 175.328 -0.051 0.000 1.097 15 H CA 1.441 57.525 56.048 0.061 0.000 1.311 15 H CB 0.391 30.120 29.762 -0.055 0.000 1.377 15 H HN 0.260 nan 8.280 nan 0.000 0.504 16 Q N 0.299 119.993 119.800 -0.176 0.000 2.167 16 Q HA -0.056 4.285 4.340 0.002 0.000 0.202 16 Q C 2.744 178.682 176.000 -0.103 0.000 0.970 16 Q CA 0.592 56.296 55.803 -0.166 0.000 0.855 16 Q CB -0.495 28.113 28.738 -0.218 0.000 0.911 16 Q HN 0.347 nan 8.270 nan 0.000 0.438 17 V N 1.329 121.205 119.914 -0.063 0.000 2.332 17 V HA -0.285 3.836 4.120 0.002 0.000 0.248 17 V C 2.336 178.295 176.094 -0.225 0.000 1.055 17 V CA 1.875 64.129 62.300 -0.078 0.000 1.038 17 V CB -1.064 30.784 31.823 0.043 0.000 0.651 17 V HN 0.340 nan 8.190 nan 0.000 0.450 18 A N 0.127 122.925 122.820 -0.036 0.000 1.877 18 A HA -0.231 4.090 4.320 0.002 0.000 0.216 18 A C 2.077 179.513 177.584 -0.247 0.000 1.186 18 A CA 2.056 54.041 52.037 -0.086 0.000 0.620 18 A CB -0.729 18.308 19.000 0.061 0.000 0.822 18 A HN 0.568 nan 8.150 nan 0.000 0.443 19 N N -0.036 118.514 118.700 -0.250 0.000 2.036 19 N HA -0.134 4.607 4.740 0.002 0.000 0.195 19 N C 1.436 176.861 175.510 -0.141 0.000 1.037 19 N CA 1.346 54.275 53.050 -0.202 0.000 0.855 19 N CB -0.462 37.918 38.487 -0.179 0.000 1.033 19 N HN 0.284 nan 8.380 nan 0.000 0.423 20 L N 1.529 122.672 121.223 -0.134 0.000 2.141 20 L HA 0.002 4.343 4.340 0.002 0.000 0.209 20 L C 1.728 178.484 176.870 -0.190 0.000 1.094 20 L CA 1.210 56.005 54.840 -0.076 0.000 0.763 20 L CB -1.176 40.852 42.059 -0.050 0.000 0.908 20 L HN 0.260 nan 8.230 nan 0.000 0.437 21 N N -0.624 117.851 118.700 -0.375 0.000 2.309 21 N HA -0.102 4.639 4.740 0.002 0.000 0.182 21 N C 1.807 177.186 175.510 -0.218 0.000 1.018 21 N CA 1.048 53.839 53.050 -0.432 0.000 0.876 21 N CB 0.316 38.212 38.487 -0.986 0.000 0.972 21 N HN 0.206 nan 8.380 nan 0.000 0.434 22 V N 0.738 120.562 119.914 -0.150 0.000 2.535 22 V HA -0.121 4.001 4.120 0.002 0.000 0.246 22 V C 1.962 178.047 176.094 -0.015 0.000 1.045 22 V CA 0.834 63.105 62.300 -0.048 0.000 1.058 22 V CB -0.586 31.219 31.823 -0.029 0.000 0.689 22 V HN 0.123 nan 8.190 nan 0.000 0.461 23 F N 1.487 121.303 119.950 -0.223 0.000 2.134 23 F HA -0.176 4.352 4.527 0.001 0.000 0.299 23 F C 2.496 178.122 175.800 -0.290 0.000 1.097 23 F CA 2.196 60.029 58.000 -0.277 0.000 1.264 23 F CB -0.876 37.909 39.000 -0.358 0.000 1.001 23 F HN 0.085 nan 8.300 nan 0.000 0.479 24 T N -0.196 114.124 114.554 -0.391 0.000 2.720 24 T HA -0.133 4.218 4.350 0.002 0.000 0.268 24 T C 2.182 176.693 174.700 -0.315 0.000 1.037 24 T CA 1.640 63.414 62.100 -0.544 0.000 1.144 24 T CB -0.443 68.096 68.868 -0.549 0.000 0.864 24 T HN 0.101 nan 8.240 nan 0.000 0.444 25 V N 1.073 120.886 119.914 -0.168 0.000 2.453 25 V HA -0.051 4.070 4.120 0.002 0.000 0.247 25 V C 2.443 178.471 176.094 -0.110 0.000 1.048 25 V CA 1.490 63.751 62.300 -0.066 0.000 1.049 25 V CB -0.448 31.392 31.823 0.028 0.000 0.672 25 V HN 0.439 nan 8.190 nan 0.000 0.457 26 K N 0.256 120.583 120.400 -0.122 0.000 2.063 26 K HA -0.192 4.129 4.320 0.002 0.000 0.208 26 K C 2.100 178.569 176.600 -0.218 0.000 1.048 26 K CA 1.844 58.067 56.287 -0.108 0.000 0.928 26 K CB -0.265 32.217 32.500 -0.030 0.000 0.713 26 K HN 0.406 nan 8.250 nan 0.000 0.442 27 I N 0.519 120.844 120.570 -0.409 0.000 2.163 27 I HA -0.316 3.855 4.170 0.002 0.000 0.243 27 I C 2.360 178.276 176.117 -0.334 0.000 1.085 27 I CA 1.271 62.301 61.300 -0.449 0.000 1.347 27 I CB -0.423 37.197 38.000 -0.632 0.000 1.044 27 I HN 0.296 nan 8.210 nan 0.000 0.408 28 H N 0.369 119.138 119.070 -0.502 0.000 2.387 28 H HA -0.221 4.336 4.556 0.002 0.000 0.299 28 H C 2.125 176.877 175.328 -0.959 0.000 1.099 28 H CA 1.586 57.041 56.048 -0.988 0.000 1.315 28 H CB -0.383 28.586 29.762 -1.320 0.000 1.380 28 H HN 0.425 nan 8.280 nan 0.000 0.513 29 Q N 0.260 119.866 119.800 -0.324 0.000 2.045 29 Q HA -0.144 4.197 4.340 0.002 0.000 0.206 29 Q C 2.317 178.359 176.000 0.069 0.000 0.991 29 Q CA 1.973 57.793 55.803 0.029 0.000 0.851 29 Q CB -0.139 28.669 28.738 0.117 0.000 0.911 29 Q HN 0.435 nan 8.270 nan 0.000 0.418 30 I N -0.249 120.304 120.570 -0.028 0.000 2.179 30 I HA -0.304 3.867 4.170 0.002 0.000 0.242 30 I C 2.463 178.582 176.117 0.003 0.000 1.088 30 I CA 1.567 62.862 61.300 -0.009 0.000 1.357 30 I CB -0.549 37.411 38.000 -0.066 0.000 1.051 30 I HN 0.401 nan 8.210 nan 0.000 0.409 31 H N 0.399 119.354 119.070 -0.192 0.000 2.321 31 H HA -0.264 4.293 4.556 0.001 0.000 0.295 31 H C 1.912 177.268 175.328 0.047 0.000 1.102 31 H CA 2.362 58.282 56.048 -0.213 0.000 1.266 31 H CB -0.112 29.394 29.762 -0.427 0.000 1.363 31 H HN 0.304 nan 8.280 nan 0.000 0.492 32 W N -0.718 120.521 121.300 -0.101 0.000 2.443 32 W HA -0.040 4.622 4.660 0.004 0.000 0.296 32 W C 1.649 177.969 176.519 -0.331 0.000 1.202 32 W CA 0.714 57.891 57.345 -0.279 0.000 1.312 32 W CB -1.056 28.150 29.460 -0.422 0.000 1.120 32 W HN 0.310 nan 8.180 nan 0.000 0.536 33 Y N 0.065 120.374 120.300 0.015 0.000 2.497 33 Y HA 0.113 4.662 4.550 -0.002 0.000 0.265 33 Y C 1.591 177.417 175.900 -0.124 0.000 1.111 33 Y CA -0.135 57.826 58.100 -0.232 0.000 1.288 33 Y CB -0.686 37.269 38.460 -0.843 0.000 1.082 33 Y HN -0.235 nan 8.280 nan 0.000 0.536 34 M N 0.691 120.374 119.600 0.139 0.000 2.245 34 M HA 0.207 4.688 4.480 0.002 0.000 0.335 34 M C -0.445 175.990 176.300 0.225 0.000 1.155 34 M CA 1.075 56.482 55.300 0.179 0.000 1.055 34 M CB 0.668 33.365 32.600 0.162 0.000 1.670 34 M HN 0.021 nan 8.290 nan 0.000 0.447 35 R N 1.487 122.093 120.500 0.176 0.000 2.799 35 R HA 0.898 5.239 4.340 0.002 0.000 0.270 35 R C -0.531 175.845 176.300 0.127 0.000 1.010 35 R CA -0.361 55.800 56.100 0.101 0.000 0.916 35 R CB 2.417 32.741 30.300 0.040 0.000 1.228 35 R HN 1.134 nan 8.270 nan 0.000 0.469 36 G N -0.334 108.520 108.800 0.091 0.000 2.408 36 G HA2 -0.150 3.811 3.960 0.002 0.000 0.682 36 G HA3 -0.150 3.811 3.960 0.002 0.000 0.682 36 G C -0.095 174.940 174.900 0.226 0.000 1.303 36 G CA -0.624 44.537 45.100 0.102 0.000 0.966 36 G HN 0.831 nan 8.290 nan 0.000 0.560 37 H N -0.032 119.117 119.070 0.131 0.000 2.457 37 H HA -0.032 4.525 4.556 0.002 0.000 0.294 37 H C 2.181 177.626 175.328 0.196 0.000 1.064 37 H CA 1.360 57.499 56.048 0.152 0.000 1.330 37 H CB 0.246 30.081 29.762 0.122 0.000 1.395 37 H HN 0.415 nan 8.280 nan 0.000 0.541 38 N N 0.409 119.303 118.700 0.324 0.000 2.370 38 N HA -0.031 4.710 4.740 0.002 0.000 0.198 38 N C 0.948 176.564 175.510 0.177 0.000 1.156 38 N CA -0.225 52.985 53.050 0.267 0.000 0.839 38 N CB 0.046 38.729 38.487 0.327 0.000 0.989 38 N HN 0.219 nan 8.380 nan 0.000 0.468 39 F N 1.065 121.027 119.950 0.020 0.000 2.063 39 F HA -0.297 4.231 4.527 0.001 0.000 0.298 39 F C 1.345 177.046 175.800 -0.164 0.000 1.109 39 F CA 1.749 59.650 58.000 -0.164 0.000 1.212 39 F CB -0.271 38.475 39.000 -0.424 0.000 0.973 39 F HN -0.003 nan 8.300 nan 0.000 0.480 40 F N 0.079 120.060 119.950 0.052 0.000 2.171 40 F HA -0.144 4.384 4.527 0.003 0.000 0.300 40 F C 2.886 178.636 175.800 -0.083 0.000 1.090 40 F CA 1.752 59.724 58.000 -0.048 0.000 1.293 40 F CB -1.414 37.647 39.000 0.102 0.000 1.013 40 F HN 0.163 nan 8.300 nan 0.000 0.486 41 T N -1.064 113.556 114.554 0.111 0.000 2.894 41 T HA -0.064 4.287 4.350 0.002 0.000 0.258 41 T C 1.918 176.598 174.700 -0.033 0.000 1.043 41 T CA 0.900 63.029 62.100 0.048 0.000 1.141 41 T CB -0.373 68.530 68.868 0.058 0.000 0.873 41 T HN 0.031 nan 8.240 nan 0.000 0.449 42 L N 0.836 122.010 121.223 -0.081 0.000 2.201 42 L HA 0.145 4.486 4.340 0.002 0.000 0.212 42 L C 2.407 179.201 176.870 -0.125 0.000 1.105 42 L CA 1.552 56.322 54.840 -0.116 0.000 0.775 42 L CB -1.275 40.694 42.059 -0.151 0.000 0.913 42 L HN 0.489 nan 8.230 nan 0.000 0.440 43 H N -0.142 118.701 119.070 -0.379 0.000 2.290 43 H HA -0.201 4.356 4.556 0.001 0.000 0.298 43 H C 2.310 177.589 175.328 -0.082 0.000 1.087 43 H CA 2.214 58.008 56.048 -0.424 0.000 1.291 43 H CB 0.216 29.361 29.762 -1.029 0.000 1.369 43 H HN 0.438 nan 8.280 nan 0.000 0.492 44 E N -0.165 120.012 120.200 -0.037 0.000 2.072 44 E HA -0.217 4.134 4.350 0.002 0.000 0.191 44 E C 2.103 178.681 176.600 -0.038 0.000 0.985 44 E CA 1.097 57.490 56.400 -0.012 0.000 0.801 44 E CB -0.007 29.720 29.700 0.046 0.000 0.750 44 E HN 0.199 nan 8.360 nan 0.000 0.452 45 K N -0.004 120.377 120.400 -0.031 0.000 2.160 45 K HA -0.147 4.174 4.320 0.002 0.000 0.206 45 K C 1.956 178.548 176.600 -0.015 0.000 1.047 45 K CA 1.417 57.701 56.287 -0.006 0.000 0.930 45 K CB -0.036 32.468 32.500 0.007 0.000 0.720 45 K HN 0.167 nan 8.250 nan 0.000 0.450 46 M N 0.759 120.318 119.600 -0.068 0.000 2.132 46 M HA -0.123 4.358 4.480 0.002 0.000 0.263 46 M C 1.398 177.566 176.300 -0.220 0.000 1.065 46 M CA 1.508 56.723 55.300 -0.141 0.000 1.122 46 M CB -0.920 31.611 32.600 -0.115 0.000 1.365 46 M HN 0.120 nan 8.290 nan 0.000 0.411 47 D N 0.915 121.160 120.400 -0.259 0.000 2.123 47 D HA -0.167 4.474 4.640 0.002 0.000 0.196 47 D C 1.548 177.792 176.300 -0.093 0.000 0.992 47 D CA 1.230 55.078 54.000 -0.253 0.000 0.833 47 D CB -0.200 40.477 40.800 -0.204 0.000 0.954 47 D HN 0.317 nan 8.370 nan 0.000 0.455 48 D N 0.013 120.381 120.400 -0.053 0.000 2.117 48 D HA -0.118 4.523 4.640 0.002 0.000 0.197 48 D C 2.222 178.521 176.300 -0.001 0.000 0.987 48 D CA 0.370 54.365 54.000 -0.008 0.000 0.829 48 D CB -0.252 40.562 40.800 0.023 0.000 0.961 48 D HN 0.146 nan 8.370 nan 0.000 0.460 49 L N -0.056 121.156 121.223 -0.019 0.000 2.083 49 L HA -0.157 4.184 4.340 0.002 0.000 0.209 49 L C 2.277 179.134 176.870 -0.021 0.000 1.083 49 L CA 1.187 56.031 54.840 0.007 0.000 0.752 49 L CB -0.853 41.129 42.059 -0.129 0.000 0.899 49 L HN 0.082 nan 8.230 nan 0.000 0.433 50 Y N -0.188 119.952 120.300 -0.268 0.000 2.128 50 Y HA -0.307 4.243 4.550 0.001 0.000 0.284 50 Y C 2.689 178.457 175.900 -0.221 0.000 1.154 50 Y CA 2.009 59.897 58.100 -0.354 0.000 1.149 50 Y CB -0.124 38.028 38.460 -0.512 0.000 0.976 50 Y HN 0.169 nan 8.280 nan 0.000 0.505 51 S N -0.179 115.513 115.700 -0.014 0.000 2.356 51 S HA -0.254 4.217 4.470 0.002 0.000 0.223 51 S C 1.912 176.433 174.600 -0.131 0.000 1.032 51 S CA 1.467 59.637 58.200 -0.049 0.000 1.005 51 S CB -0.484 62.713 63.200 -0.005 0.000 0.867 51 S HN 0.638 nan 8.310 nan 0.000 0.449 52 E N 0.544 120.667 120.200 -0.128 0.000 2.051 52 E HA -0.154 4.197 4.350 0.002 0.000 0.192 52 E C 1.525 177.887 176.600 -0.398 0.000 0.991 52 E CA 1.214 57.471 56.400 -0.238 0.000 0.799 52 E CB -0.225 29.328 29.700 -0.246 0.000 0.748 52 E HN 0.533 nan 8.360 nan 0.000 0.449 53 F N 0.266 120.070 119.950 -0.244 0.000 2.367 53 F HA 0.143 4.672 4.527 0.002 0.000 0.298 53 F C 2.283 177.881 175.800 -0.337 0.000 1.094 53 F CA 0.887 58.726 58.000 -0.267 0.000 1.409 53 F CB -0.413 38.460 39.000 -0.212 0.000 1.064 53 F HN 0.165 nan 8.300 nan 0.000 0.528 54 G N -0.309 108.309 108.800 -0.303 0.000 2.418 54 G HA2 -0.304 3.657 3.960 0.002 0.000 0.217 54 G HA3 -0.304 3.657 3.960 0.002 0.000 0.217 54 G C 1.519 176.297 174.900 -0.203 0.000 1.158 54 G CA 1.067 45.969 45.100 -0.329 0.000 0.771 54 G HN 0.299 nan 8.290 nan 0.000 0.545 55 E N 0.746 120.833 120.200 -0.188 0.000 2.072 55 E HA -0.112 4.239 4.350 0.002 0.000 0.191 55 E C 2.531 179.032 176.600 -0.165 0.000 0.985 55 E CA 1.347 57.664 56.400 -0.138 0.000 0.801 55 E CB -0.440 29.192 29.700 -0.114 0.000 0.750 55 E HN 0.550 nan 8.360 nan 0.000 0.452 56 Q N -0.553 119.051 119.800 -0.327 0.000 2.077 56 Q HA -0.209 4.132 4.340 0.002 0.000 0.206 56 Q C 2.174 178.039 176.000 -0.225 0.000 0.989 56 Q CA 1.787 57.262 55.803 -0.547 0.000 0.853 56 Q CB -0.323 27.930 28.738 -0.809 0.000 0.907 56 Q HN 0.400 nan 8.270 nan 0.000 0.418 57 M N 0.843 120.351 119.600 -0.153 0.000 2.175 57 M HA -0.161 4.320 4.480 0.002 0.000 0.264 57 M C 0.854 177.124 176.300 -0.049 0.000 1.063 57 M CA 1.609 56.852 55.300 -0.094 0.000 1.119 57 M CB -0.341 32.177 32.600 -0.137 0.000 1.377 57 M HN 0.083 nan 8.290 nan 0.000 0.415 58 D N 0.503 120.874 120.400 -0.048 0.000 2.117 58 D HA -0.153 4.488 4.640 0.002 0.000 0.198 58 D C 1.886 178.203 176.300 0.028 0.000 0.982 58 D CA 1.337 55.332 54.000 -0.009 0.000 0.828 58 D CB -0.315 40.477 40.800 -0.012 0.000 0.967 58 D HN 0.530 nan 8.370 nan 0.000 0.464 59 E N 0.296 120.531 120.200 0.060 0.000 2.077 59 E HA -0.107 4.244 4.350 0.002 0.000 0.193 59 E C 2.299 178.983 176.600 0.140 0.000 0.989 59 E CA 0.510 56.988 56.400 0.130 0.000 0.800 59 E CB 0.109 29.974 29.700 0.276 0.000 0.746 59 E HN 0.061 nan 8.360 nan 0.000 0.452 60 V N 1.499 121.507 119.914 0.156 0.000 2.255 60 V HA -0.304 3.817 4.120 0.002 0.000 0.247 60 V C 2.371 178.497 176.094 0.054 0.000 1.051 60 V CA 2.008 64.381 62.300 0.121 0.000 1.018 60 V CB -0.751 31.130 31.823 0.096 0.000 0.641 60 V HN 0.334 nan 8.190 nan 0.000 0.445 61 A N -0.773 122.067 122.820 0.034 0.000 1.933 61 A HA -0.249 4.072 4.320 0.002 0.000 0.218 61 A C 2.173 179.770 177.584 0.022 0.000 1.175 61 A CA 1.942 53.993 52.037 0.023 0.000 0.628 61 A CB -0.460 18.558 19.000 0.031 0.000 0.814 61 A HN 0.646 nan 8.150 nan 0.000 0.444 62 E N -1.190 119.028 120.200 0.029 0.000 2.152 62 E HA -0.154 4.197 4.350 0.002 0.000 0.192 62 E C 2.253 178.864 176.600 0.018 0.000 0.983 62 E CA 0.887 57.301 56.400 0.023 0.000 0.818 62 E CB -0.061 29.655 29.700 0.027 0.000 0.758 62 E HN 0.470 nan 8.360 nan 0.000 0.467 63 R N 1.190 121.704 120.500 0.024 0.000 2.075 63 R HA -0.121 4.220 4.340 0.002 0.000 0.232 63 R C 2.150 178.453 176.300 0.006 0.000 1.126 63 R CA 0.791 56.898 56.100 0.012 0.000 0.963 63 R CB -0.648 29.659 30.300 0.013 0.000 0.858 63 R HN 0.135 nan 8.270 nan 0.000 0.435 64 L N -0.057 121.170 121.223 0.008 0.000 2.012 64 L HA -0.127 4.214 4.340 0.002 0.000 0.210 64 L C 1.719 178.583 176.870 -0.011 0.000 1.073 64 L CA 1.682 56.518 54.840 -0.006 0.000 0.748 64 L CB -0.789 41.257 42.059 -0.022 0.000 0.891 64 L HN 0.233 nan 8.230 nan 0.000 0.431 65 L N -0.013 121.207 121.223 -0.005 0.000 2.013 65 L HA -0.184 4.157 4.340 0.002 0.000 0.212 65 L C 2.703 179.571 176.870 -0.003 0.000 1.073 65 L CA 2.145 56.983 54.840 -0.003 0.000 0.753 65 L CB -1.928 40.133 42.059 0.004 0.000 0.890 65 L HN 0.423 nan 8.230 nan 0.000 0.432 66 A N -0.401 122.418 122.820 -0.002 0.000 2.067 66 A HA -0.110 4.211 4.320 0.002 0.000 0.219 66 A C 1.906 179.486 177.584 -0.006 0.000 1.158 66 A CA 1.445 53.480 52.037 -0.003 0.000 0.661 66 A CB -0.719 18.279 19.000 -0.004 0.000 0.801 66 A HN 0.584 nan 8.150 nan 0.000 0.452 67 I N -5.253 115.312 120.570 -0.007 0.000 3.904 67 I HA 0.516 4.687 4.170 0.002 0.000 0.333 67 I C 1.046 177.158 176.117 -0.009 0.000 1.361 67 I CA 0.492 61.787 61.300 -0.009 0.000 1.116 67 I CB -0.082 37.913 38.000 -0.008 0.000 1.028 67 I HN 0.281 nan 8.210 nan 0.000 0.398 68 G N 1.002 109.797 108.800 -0.010 0.000 2.157 68 G HA2 -0.195 3.766 3.960 0.002 0.000 0.239 68 G HA3 -0.195 3.766 3.960 0.002 0.000 0.239 68 G C 0.511 175.401 174.900 -0.016 0.000 0.982 68 G CA -0.236 44.858 45.100 -0.010 0.000 0.650 68 G HN 0.819 nan 8.290 nan 0.000 0.527 69 G N -0.617 108.170 108.800 -0.022 0.000 2.588 69 G HA2 0.590 4.551 3.960 0.002 0.000 0.281 69 G HA3 0.590 4.551 3.960 0.002 0.000 0.281 69 G C -0.032 174.841 174.900 -0.045 0.000 1.236 69 G CA 0.483 45.560 45.100 -0.039 0.000 0.969 69 G HN 0.994 nan 8.290 nan 0.000 0.504 70 S N 1.845 117.499 115.700 -0.075 0.000 2.652 70 S HA 0.405 4.876 4.470 0.002 0.000 0.252 70 S C -2.704 171.821 174.600 -0.126 0.000 1.219 70 S CA -0.687 57.471 58.200 -0.070 0.000 1.151 70 S CB 1.966 65.138 63.200 -0.047 0.000 1.080 70 S HN 0.555 nan 8.310 nan 0.000 0.481 71 P HA 0.181 nan 4.420 nan 0.000 0.267 71 P C -0.419 176.885 177.300 0.007 0.000 1.205 71 P CA -0.376 62.674 63.100 -0.082 0.000 0.765 71 P CB 0.137 31.849 31.700 0.020 0.000 0.828 72 F N 1.484 121.509 119.950 0.125 0.000 2.642 72 F HA 0.015 4.544 4.527 0.003 0.000 0.371 72 F C 1.697 177.587 175.800 0.150 0.000 1.120 72 F CA 0.925 58.992 58.000 0.112 0.000 1.331 72 F CB -0.494 38.638 39.000 0.220 0.000 1.044 72 F HN 0.388 nan 8.300 nan 0.000 0.594 73 S N -1.047 114.696 115.700 0.072 0.000 3.041 73 S HA 0.301 4.772 4.470 0.002 0.000 0.250 73 S C -0.333 174.127 174.600 -0.233 0.000 0.898 73 S CA -0.009 58.201 58.200 0.017 0.000 1.100 73 S CB -0.311 62.939 63.200 0.084 0.000 1.149 73 S HN 0.780 nan 8.310 nan 0.000 0.540 74 T N -1.172 112.970 114.554 -0.687 0.000 2.916 74 T HA 0.650 5.001 4.350 0.002 0.000 0.305 74 T C 0.602 174.743 174.700 -0.931 0.000 1.119 74 T CA -0.825 60.936 62.100 -0.564 0.000 1.008 74 T CB 1.097 69.785 68.868 -0.300 0.000 1.129 74 T HN -0.068 nan 8.240 nan 0.000 0.480 75 L N 1.425 122.418 121.223 -0.384 0.000 2.081 75 L HA 0.008 4.349 4.340 0.002 0.000 0.212 75 L C 2.749 179.521 176.870 -0.163 0.000 1.080 75 L CA 1.839 56.606 54.840 -0.122 0.000 0.754 75 L CB -0.683 41.396 42.059 0.033 0.000 0.893 75 L HN 0.871 nan 8.230 nan 0.000 0.433 76 K N 0.060 120.341 120.400 -0.199 0.000 2.009 76 K HA -0.229 4.092 4.320 0.002 0.000 0.210 76 K C 2.012 178.474 176.600 -0.229 0.000 1.049 76 K CA 1.842 58.032 56.287 -0.161 0.000 0.929 76 K CB -0.103 32.319 32.500 -0.130 0.000 0.714 76 K HN 0.348 nan 8.250 nan 0.000 0.440 77 E N -0.410 119.572 120.200 -0.363 0.000 2.085 77 E HA -0.187 4.164 4.350 0.002 0.000 0.194 77 E C 1.962 178.288 176.600 -0.458 0.000 0.994 77 E CA 1.474 57.584 56.400 -0.483 0.000 0.801 77 E CB -0.177 29.218 29.700 -0.509 0.000 0.743 77 E HN 0.272 nan 8.360 nan 0.000 0.453 78 F N 0.759 120.573 119.950 -0.228 0.000 2.102 78 F HA -0.146 4.382 4.527 0.001 0.000 0.298 78 F C 2.209 177.904 175.800 -0.174 0.000 1.105 78 F CA 0.819 58.708 58.000 -0.184 0.000 1.239 78 F CB -1.007 37.947 39.000 -0.077 0.000 0.991 78 F HN -0.002 nan 8.300 nan 0.000 0.474 79 L N -0.174 121.076 121.223 0.045 0.000 2.079 79 L HA -0.241 4.101 4.340 0.002 0.000 0.210 79 L C 2.336 179.174 176.870 -0.053 0.000 1.081 79 L CA 1.587 56.424 54.840 -0.004 0.000 0.752 79 L CB -0.613 41.442 42.059 -0.007 0.000 0.896 79 L HN 0.228 nan 8.230 nan 0.000 0.433 80 E N -0.328 119.804 120.200 -0.113 0.000 2.150 80 E HA -0.171 4.180 4.350 0.002 0.000 0.193 80 E C 1.510 178.039 176.600 -0.119 0.000 0.985 80 E CA 1.298 57.624 56.400 -0.122 0.000 0.814 80 E CB 0.021 29.619 29.700 -0.170 0.000 0.752 80 E HN 0.561 nan 8.360 nan 0.000 0.466 81 N N -0.237 118.352 118.700 -0.185 0.000 2.348 81 N HA 0.115 4.856 4.740 0.002 0.000 0.183 81 N C -0.171 175.290 175.510 -0.082 0.000 1.094 81 N CA 0.133 53.105 53.050 -0.131 0.000 0.885 81 N CB 0.641 38.917 38.487 -0.351 0.000 1.065 81 N HN -0.015 nan 8.380 nan 0.000 0.472 82 A N 0.483 123.222 122.820 -0.134 0.000 2.462 82 A HA 0.253 4.574 4.320 0.002 0.000 0.243 82 A C 1.138 178.680 177.584 -0.070 0.000 1.076 82 A CA -0.066 51.846 52.037 -0.209 0.000 0.773 82 A CB 0.194 19.117 19.000 -0.129 0.000 1.010 82 A HN 0.336 nan 8.150 nan 0.000 0.493 83 S N 1.193 116.870 115.700 -0.037 0.000 2.524 83 S HA 0.097 4.568 4.470 0.002 0.000 0.216 83 S C 0.482 175.082 174.600 0.001 0.000 0.987 83 S CA 0.226 58.472 58.200 0.077 0.000 0.909 83 S CB -0.382 62.939 63.200 0.202 0.000 0.781 83 S HN 0.457 nan 8.310 nan 0.000 0.521 84 V N 2.608 122.489 119.914 -0.055 0.000 2.655 84 V HA 0.244 4.365 4.120 0.002 0.000 0.300 84 V C 0.281 176.350 176.094 -0.041 0.000 1.044 84 V CA 0.043 62.299 62.300 -0.073 0.000 1.095 84 V CB 0.835 32.592 31.823 -0.110 0.000 0.952 84 V HN 0.431 nan 8.190 nan 0.000 0.485 85 E N 2.975 123.156 120.200 -0.032 0.000 2.222 85 E HA 0.581 4.932 4.350 0.002 0.000 0.272 85 E C -0.580 176.019 176.600 -0.002 0.000 0.982 85 E CA -0.607 55.785 56.400 -0.013 0.000 0.842 85 E CB 1.536 31.229 29.700 -0.012 0.000 1.144 85 E HN 0.870 nan 8.360 nan 0.000 0.397 86 E N 0.392 120.598 120.200 0.009 0.000 2.340 86 E HA 0.789 5.140 4.350 0.002 0.000 0.273 86 E C -1.576 175.037 176.600 0.022 0.000 0.891 86 E CA -1.330 55.083 56.400 0.023 0.000 0.757 86 E CB 1.936 31.657 29.700 0.035 0.000 1.231 86 E HN 0.371 nan 8.360 nan 0.000 0.439 87 A N 2.414 125.250 122.820 0.028 0.000 2.435 87 A HA 0.690 5.011 4.320 0.002 0.000 0.304 87 A C -2.557 175.048 177.584 0.035 0.000 1.064 87 A CA -1.597 50.450 52.037 0.017 0.000 0.727 87 A CB 0.925 19.921 19.000 -0.006 0.000 1.284 87 A HN 0.608 nan 8.150 nan 0.000 0.415 88 P HA 0.092 nan 4.420 nan 0.000 0.271 88 P C -1.087 176.217 177.300 0.006 0.000 1.218 88 P CA 0.172 63.300 63.100 0.046 0.000 0.780 88 P CB 0.284 32.003 31.700 0.031 0.000 0.901 89 Y N 2.139 122.354 120.300 -0.142 0.000 2.480 89 Y HA 0.105 4.655 4.550 -0.001 0.000 0.341 89 Y C 1.514 177.260 175.900 -0.256 0.000 1.031 89 Y CA 0.936 58.845 58.100 -0.318 0.000 1.295 89 Y CB 0.527 38.486 38.460 -0.834 0.000 1.162 89 Y HN 0.527 nan 8.280 nan 0.000 0.523 90 T N 1.233 115.480 114.554 -0.511 0.000 3.463 90 T HA 0.293 4.644 4.350 0.002 0.000 0.203 90 T C 0.013 174.480 174.700 -0.389 0.000 0.955 90 T CA -0.457 61.457 62.100 -0.310 0.000 1.230 90 T CB -0.121 68.636 68.868 -0.185 0.000 1.392 90 T HN 0.204 nan 8.240 nan 0.000 0.361 91 K N 3.307 123.486 120.400 -0.369 0.000 2.436 91 K HA 0.391 4.712 4.320 0.002 0.000 0.275 91 K C -2.686 173.650 176.600 -0.441 0.000 0.999 91 K CA -1.492 54.618 56.287 -0.295 0.000 0.980 91 K CB -0.084 32.295 32.500 -0.201 0.000 0.919 91 K HN 0.293 nan 8.250 nan 0.000 0.484 92 P HA -0.019 nan 4.420 nan 0.000 0.265 92 P C -0.862 176.420 177.300 -0.029 0.000 1.193 92 P CA 0.219 63.306 63.100 -0.022 0.000 0.765 92 P CB 0.570 32.306 31.700 0.060 0.000 0.823 93 K N 1.517 121.994 120.400 0.128 0.000 2.259 93 K HA 0.424 4.745 4.320 0.002 0.000 0.249 93 K C -0.044 176.645 176.600 0.147 0.000 0.942 93 K CA -0.676 55.675 56.287 0.107 0.000 0.816 93 K CB 1.641 34.225 32.500 0.140 0.000 1.155 93 K HN 0.310 nan 8.250 nan 0.000 0.428 94 T N 2.082 116.697 114.554 0.101 0.000 2.860 94 T HA -0.001 4.350 4.350 0.002 0.000 0.299 94 T C 1.431 176.214 174.700 0.138 0.000 1.045 94 T CA -0.245 61.917 62.100 0.104 0.000 1.071 94 T CB 0.509 69.422 68.868 0.075 0.000 0.985 94 T HN 0.567 nan 8.240 nan 0.000 0.537 95 M N 1.726 121.420 119.600 0.156 0.000 2.106 95 M HA -0.142 4.339 4.480 0.002 0.000 0.259 95 M C 1.537 177.985 176.300 0.246 0.000 1.068 95 M CA 1.811 57.231 55.300 0.200 0.000 1.100 95 M CB -0.474 32.279 32.600 0.256 0.000 1.351 95 M HN 0.522 nan 8.290 nan 0.000 0.404 96 D N -0.601 119.942 120.400 0.238 0.000 2.144 96 D HA -0.163 4.478 4.640 0.002 0.000 0.200 96 D C 2.003 178.401 176.300 0.164 0.000 0.978 96 D CA 1.274 55.419 54.000 0.240 0.000 0.833 96 D CB -0.290 40.591 40.800 0.135 0.000 0.961 96 D HN 0.581 nan 8.370 nan 0.000 0.470 97 Q N -0.108 119.764 119.800 0.120 0.000 2.172 97 Q HA 0.010 4.351 4.340 0.002 0.000 0.200 97 Q C 2.410 178.460 176.000 0.083 0.000 0.964 97 Q CA 0.499 56.353 55.803 0.085 0.000 0.855 97 Q CB 0.123 28.902 28.738 0.068 0.000 0.918 97 Q HN 0.297 nan 8.270 nan 0.000 0.444 98 L N -0.442 120.843 121.223 0.102 0.000 2.072 98 L HA -0.119 4.222 4.340 0.002 0.000 0.205 98 L C 2.238 179.121 176.870 0.022 0.000 1.079 98 L CA 0.532 55.417 54.840 0.076 0.000 0.752 98 L CB -0.255 41.859 42.059 0.092 0.000 0.906 98 L HN 0.319 nan 8.230 nan 0.000 0.436 99 M N -0.700 118.932 119.600 0.053 0.000 2.229 99 M HA -0.120 4.361 4.480 0.002 0.000 0.264 99 M C 2.170 178.488 176.300 0.031 0.000 1.063 99 M CA 1.359 56.674 55.300 0.025 0.000 1.114 99 M CB -0.910 31.793 32.600 0.173 0.000 1.387 99 M HN 0.182 nan 8.290 nan 0.000 0.420 100 E N 0.253 120.495 120.200 0.070 0.000 2.110 100 E HA -0.202 4.149 4.350 0.002 0.000 0.193 100 E C 1.585 178.185 176.600 0.001 0.000 0.988 100 E CA 1.339 57.767 56.400 0.046 0.000 0.804 100 E CB -0.305 29.427 29.700 0.054 0.000 0.745 100 E HN 0.515 nan 8.360 nan 0.000 0.458 101 D N 0.718 121.114 120.400 -0.005 0.000 2.149 101 D HA -0.098 4.543 4.640 0.002 0.000 0.201 101 D C 2.102 178.368 176.300 -0.057 0.000 0.972 101 D CA 0.399 54.386 54.000 -0.022 0.000 0.835 101 D CB -0.121 40.680 40.800 0.001 0.000 0.966 101 D HN 0.059 nan 8.370 nan 0.000 0.476 102 L N -0.007 121.162 121.223 -0.091 0.000 1.989 102 L HA -0.161 4.180 4.340 0.002 0.000 0.211 102 L C 2.296 179.049 176.870 -0.195 0.000 1.071 102 L CA 1.198 55.944 54.840 -0.157 0.000 0.749 102 L CB -0.397 41.450 42.059 -0.354 0.000 0.890 102 L HN 0.029 nan 8.230 nan 0.000 0.431 103 V N 0.127 119.944 119.914 -0.162 0.000 2.343 103 V HA -0.221 3.900 4.120 0.002 0.000 0.247 103 V C 2.668 178.705 176.094 -0.095 0.000 1.051 103 V CA 1.815 64.056 62.300 -0.098 0.000 1.036 103 V CB -1.106 30.722 31.823 0.009 0.000 0.654 103 V HN 0.666 nan 8.190 nan 0.000 0.451 104 G N -0.611 108.139 108.800 -0.083 0.000 2.422 104 G HA2 -0.238 3.723 3.960 0.002 0.000 0.218 104 G HA3 -0.238 3.723 3.960 0.002 0.000 0.218 104 G C 1.675 176.485 174.900 -0.149 0.000 1.146 104 G CA 1.570 46.620 45.100 -0.084 0.000 0.769 104 G HN 0.495 nan 8.290 nan 0.000 0.547 105 T N 1.307 115.730 114.554 -0.219 0.000 2.812 105 T HA 0.030 4.381 4.350 0.002 0.000 0.264 105 T C 2.431 176.791 174.700 -0.567 0.000 1.042 105 T CA 0.656 62.525 62.100 -0.385 0.000 1.140 105 T CB -0.193 68.417 68.868 -0.431 0.000 0.870 105 T HN 0.142 nan 8.240 nan 0.000 0.445 106 L N 0.754 121.660 121.223 -0.528 0.000 2.081 106 L HA -0.165 4.176 4.340 0.002 0.000 0.212 106 L C 2.732 179.449 176.870 -0.255 0.000 1.080 106 L CA 1.509 56.091 54.840 -0.430 0.000 0.754 106 L CB -0.540 41.387 42.059 -0.220 0.000 0.893 106 L HN 0.338 nan 8.230 nan 0.000 0.433 107 E N -0.025 120.072 120.200 -0.172 0.000 2.047 107 E HA -0.257 4.094 4.350 0.002 0.000 0.191 107 E C 2.226 178.762 176.600 -0.107 0.000 0.987 107 E CA 1.132 57.475 56.400 -0.096 0.000 0.799 107 E CB -0.150 29.520 29.700 -0.051 0.000 0.752 107 E HN 0.390 nan 8.360 nan 0.000 0.449 108 L N 0.815 121.951 121.223 -0.144 0.000 2.079 108 L HA -0.202 4.139 4.340 0.002 0.000 0.210 108 L C 2.099 178.894 176.870 -0.125 0.000 1.081 108 L CA 1.177 55.950 54.840 -0.111 0.000 0.752 108 L CB -0.038 41.948 42.059 -0.121 0.000 0.896 108 L HN 0.150 nan 8.230 nan 0.000 0.433 109 L N -0.594 120.468 121.223 -0.270 0.000 2.056 109 L HA -0.190 4.151 4.340 0.002 0.000 0.207 109 L C 2.837 179.481 176.870 -0.377 0.000 1.078 109 L CA 1.301 55.900 54.840 -0.402 0.000 0.749 109 L CB -0.605 41.059 42.059 -0.658 0.000 0.901 109 L HN 0.315 nan 8.230 nan 0.000 0.433 110 R N 0.425 120.786 120.500 -0.232 0.000 2.080 110 R HA -0.207 4.134 4.340 0.002 0.000 0.236 110 R C 1.790 178.115 176.300 0.042 0.000 1.137 110 R CA 2.274 58.330 56.100 -0.073 0.000 0.943 110 R CB -0.234 30.056 30.300 -0.018 0.000 0.846 110 R HN 0.338 nan 8.270 nan 0.000 0.431 111 D N 0.185 120.606 120.400 0.035 0.000 2.123 111 D HA -0.118 4.523 4.640 0.002 0.000 0.200 111 D C 1.854 178.244 176.300 0.149 0.000 0.976 111 D CA 1.156 55.201 54.000 0.075 0.000 0.831 111 D CB -0.205 40.622 40.800 0.045 0.000 0.974 111 D HN 0.442 nan 8.370 nan 0.000 0.469 112 E N -0.166 120.153 120.200 0.199 0.000 2.051 112 E HA -0.171 4.180 4.350 0.002 0.000 0.192 112 E C 2.050 179.036 176.600 0.643 0.000 0.991 112 E CA 0.697 57.326 56.400 0.381 0.000 0.799 112 E CB -0.165 29.748 29.700 0.354 0.000 0.748 112 E HN 0.315 nan 8.360 nan 0.000 0.449 113 Y N 1.209 121.724 120.300 0.358 0.000 2.207 113 Y HA -0.223 4.328 4.550 0.001 0.000 0.287 113 Y C 2.546 178.512 175.900 0.109 0.000 1.156 113 Y CA 1.224 59.543 58.100 0.366 0.000 1.182 113 Y CB -0.869 37.769 38.460 0.298 0.000 0.979 113 Y HN 0.091 nan 8.280 nan 0.000 0.521 114 Q N 0.738 120.685 119.800 0.245 0.000 2.061 114 Q HA -0.230 4.111 4.340 0.002 0.000 0.204 114 Q C 1.992 177.999 176.000 0.012 0.000 0.984 114 Q CA 2.154 58.017 55.803 0.100 0.000 0.846 114 Q CB -0.349 28.440 28.738 0.086 0.000 0.902 114 Q HN 0.583 nan 8.270 nan 0.000 0.421 115 Q N -1.053 118.765 119.800 0.030 0.000 2.061 115 Q HA -0.096 4.245 4.340 0.002 0.000 0.204 115 Q C 2.061 177.886 176.000 -0.291 0.000 0.984 115 Q CA 1.370 57.142 55.803 -0.052 0.000 0.846 115 Q CB -0.559 28.212 28.738 0.054 0.000 0.902 115 Q HN 0.591 nan 8.270 nan 0.000 0.421 116 G N 0.697 109.088 108.800 -0.681 0.000 2.432 116 G HA2 -0.213 3.748 3.960 0.002 0.000 0.219 116 G HA3 -0.213 3.748 3.960 0.002 0.000 0.219 116 G C 1.380 175.910 174.900 -0.618 0.000 1.135 116 G CA 0.571 44.823 45.100 -1.413 0.000 0.767 116 G HN 0.223 nan 8.290 nan 0.000 0.550 117 I N 0.385 120.765 120.570 -0.316 0.000 2.252 117 I HA -0.118 4.053 4.170 0.002 0.000 0.245 117 I C 2.746 178.774 176.117 -0.148 0.000 1.102 117 I CA 1.153 62.351 61.300 -0.171 0.000 1.385 117 I CB -0.143 37.818 38.000 -0.065 0.000 1.064 117 I HN 0.247 nan 8.210 nan 0.000 0.414 118 E N 0.448 120.566 120.200 -0.138 0.000 2.047 118 E HA -0.237 4.114 4.350 0.002 0.000 0.191 118 E C 2.114 178.645 176.600 -0.115 0.000 0.987 118 E CA 1.031 57.371 56.400 -0.100 0.000 0.799 118 E CB -0.241 29.415 29.700 -0.072 0.000 0.752 118 E HN 0.263 nan 8.360 nan 0.000 0.449 119 L N 1.566 122.691 121.223 -0.162 0.000 2.013 119 L HA -0.210 4.131 4.340 0.002 0.000 0.212 119 L C 2.469 179.261 176.870 -0.130 0.000 1.073 119 L CA 2.614 57.364 54.840 -0.150 0.000 0.753 119 L CB -1.029 40.902 42.059 -0.213 0.000 0.890 119 L HN 0.239 nan 8.230 nan 0.000 0.432 120 T N -4.354 110.101 114.554 -0.165 0.000 2.985 120 T HA -0.131 4.221 4.350 0.002 0.000 0.266 120 T C 1.672 176.318 174.700 -0.089 0.000 1.076 120 T CA 0.969 62.996 62.100 -0.122 0.000 1.135 120 T CB -0.600 68.184 68.868 -0.139 0.000 0.890 120 T HN 0.450 nan 8.240 nan 0.000 0.480 121 D N 2.387 122.733 120.400 -0.089 0.000 2.117 121 D HA -0.130 4.511 4.640 0.002 0.000 0.198 121 D C 2.180 178.448 176.300 -0.053 0.000 0.982 121 D CA 1.320 55.281 54.000 -0.066 0.000 0.828 121 D CB -0.180 40.583 40.800 -0.061 0.000 0.967 121 D HN 0.681 nan 8.370 nan 0.000 0.464 122 K N 0.220 120.588 120.400 -0.054 0.000 2.243 122 K HA -0.010 4.311 4.320 0.002 0.000 0.201 122 K C 1.665 178.243 176.600 -0.037 0.000 1.051 122 K CA 0.749 57.012 56.287 -0.041 0.000 0.970 122 K CB -0.122 32.355 32.500 -0.038 0.000 0.755 122 K HN 0.108 nan 8.250 nan 0.000 0.465 123 E N 0.552 120.726 120.200 -0.042 0.000 2.418 123 E HA -0.034 4.317 4.350 0.002 0.000 0.197 123 E C 0.584 177.164 176.600 -0.033 0.000 1.026 123 E CA 0.533 56.912 56.400 -0.035 0.000 0.862 123 E CB -0.025 29.654 29.700 -0.036 0.000 0.799 123 E HN 0.678 nan 8.360 nan 0.000 0.518 124 G N 2.654 111.432 108.800 -0.037 0.000 2.147 124 G HA2 -0.253 3.708 3.960 0.002 0.000 0.244 124 G HA3 -0.253 3.708 3.960 0.002 0.000 0.244 124 G C -0.069 174.810 174.900 -0.036 0.000 1.005 124 G CA 0.363 45.442 45.100 -0.034 0.000 0.713 124 G HN 0.266 nan 8.290 nan 0.000 0.515 125 D N 0.555 120.929 120.400 -0.043 0.000 2.517 125 D HA 0.225 4.866 4.640 0.002 0.000 0.220 125 D C 1.589 177.857 176.300 -0.053 0.000 1.158 125 D CA -0.434 53.539 54.000 -0.044 0.000 0.992 125 D CB -0.485 40.289 40.800 -0.044 0.000 1.058 125 D HN 0.326 nan 8.370 nan 0.000 0.516 126 N N 1.738 120.409 118.700 -0.048 0.000 2.120 126 N HA -0.123 4.619 4.740 0.002 0.000 0.188 126 N C 1.752 177.225 175.510 -0.061 0.000 1.024 126 N CA 0.775 53.794 53.050 -0.052 0.000 0.852 126 N CB 0.378 38.840 38.487 -0.042 0.000 1.003 126 N HN 0.255 nan 8.380 nan 0.000 0.424 127 V N 1.432 121.312 119.914 -0.057 0.000 2.295 127 V HA -0.196 3.925 4.120 0.002 0.000 0.246 127 V C 2.282 178.322 176.094 -0.089 0.000 1.049 127 V CA 1.775 64.035 62.300 -0.066 0.000 1.024 127 V CB -0.876 30.916 31.823 -0.051 0.000 0.648 127 V HN 0.344 nan 8.190 nan 0.000 0.447 128 T N -0.086 114.420 114.554 -0.080 0.000 2.821 128 T HA -0.176 4.175 4.350 0.002 0.000 0.267 128 T C 1.890 176.515 174.700 -0.124 0.000 1.046 128 T CA 1.438 63.482 62.100 -0.094 0.000 1.139 128 T CB -0.464 68.368 68.868 -0.059 0.000 0.871 128 T HN 0.539 nan 8.240 nan 0.000 0.454 129 N N 1.309 119.943 118.700 -0.110 0.000 2.018 129 N HA -0.194 4.547 4.740 0.002 0.000 0.196 129 N C 1.347 176.784 175.510 -0.122 0.000 1.043 129 N CA 1.820 54.802 53.050 -0.113 0.000 0.856 129 N CB -0.220 38.214 38.487 -0.089 0.000 1.042 129 N HN 0.176 nan 8.380 nan 0.000 0.423 130 D N 0.637 120.968 120.400 -0.116 0.000 2.182 130 D HA -0.149 4.492 4.640 0.002 0.000 0.201 130 D C 1.907 178.089 176.300 -0.197 0.000 0.986 130 D CA 0.593 54.520 54.000 -0.123 0.000 0.847 130 D CB -0.262 40.480 40.800 -0.096 0.000 0.942 130 D HN 0.420 nan 8.370 nan 0.000 0.467 131 M N -0.358 119.080 119.600 -0.271 0.000 2.132 131 M HA -0.160 4.321 4.480 0.002 0.000 0.263 131 M C 1.436 177.279 176.300 -0.761 0.000 1.065 131 M CA 0.989 55.977 55.300 -0.520 0.000 1.122 131 M CB 0.103 32.432 32.600 -0.451 0.000 1.365 131 M HN -0.014 nan 8.290 nan 0.000 0.411 132 L N 0.731 121.713 121.223 -0.403 0.000 2.093 132 L HA -0.113 4.228 4.340 0.002 0.000 0.208 132 L C 2.176 179.037 176.870 -0.014 0.000 1.085 132 L CA 1.656 56.375 54.840 -0.202 0.000 0.755 132 L CB -0.955 41.027 42.059 -0.128 0.000 0.904 132 L HN 0.350 nan 8.230 nan 0.000 0.435 133 I N -0.892 119.641 120.570 -0.062 0.000 2.179 133 I HA -0.311 3.860 4.170 0.002 0.000 0.242 133 I C 2.598 178.732 176.117 0.028 0.000 1.088 133 I CA 1.187 62.490 61.300 0.005 0.000 1.357 133 I CB -0.591 37.392 38.000 -0.028 0.000 1.051 133 I HN 0.208 nan 8.210 nan 0.000 0.409 134 A N 1.171 123.954 122.820 -0.062 0.000 1.917 134 A HA -0.233 4.088 4.320 0.002 0.000 0.219 134 A C 2.114 179.811 177.584 0.187 0.000 1.182 134 A CA 1.799 53.832 52.037 -0.006 0.000 0.633 134 A CB -0.921 18.017 19.000 -0.103 0.000 0.819 134 A HN 0.331 nan 8.150 nan 0.000 0.448 135 F N -0.013 120.005 119.950 0.113 0.000 2.102 135 F HA -0.082 4.447 4.527 0.003 0.000 0.298 135 F C 2.235 178.169 175.800 0.223 0.000 1.105 135 F CA 1.279 59.392 58.000 0.190 0.000 1.239 135 F CB -0.946 38.267 39.000 0.355 0.000 0.991 135 F HN 0.253 nan 8.300 nan 0.000 0.474 136 K N 0.364 121.033 120.400 0.449 0.000 2.097 136 K HA -0.149 4.172 4.320 0.002 0.000 0.206 136 K C 2.254 178.971 176.600 0.194 0.000 1.049 136 K CA 1.150 57.614 56.287 0.295 0.000 0.933 136 K CB -0.253 32.398 32.500 0.252 0.000 0.717 136 K HN 0.158 nan 8.250 nan 0.000 0.442 137 A N 0.532 123.449 122.820 0.162 0.000 1.892 137 A HA -0.218 4.103 4.320 0.002 0.000 0.218 137 A C 2.186 179.834 177.584 0.107 0.000 1.188 137 A CA 2.374 54.477 52.037 0.110 0.000 0.631 137 A CB -0.993 18.055 19.000 0.080 0.000 0.822 137 A HN 0.435 nan 8.150 nan 0.000 0.447 138 S N -0.839 114.933 115.700 0.120 0.000 2.402 138 S HA -0.065 4.406 4.470 0.002 0.000 0.229 138 S C 1.860 176.540 174.600 0.133 0.000 1.021 138 S CA 1.246 59.480 58.200 0.056 0.000 0.974 138 S CB -0.527 62.703 63.200 0.050 0.000 0.800 138 S HN 0.472 nan 8.310 nan 0.000 0.484 139 I N 1.278 121.997 120.570 0.249 0.000 2.252 139 I HA -0.122 4.049 4.170 0.002 0.000 0.245 139 I C 2.067 178.330 176.117 0.244 0.000 1.102 139 I CA 1.139 62.633 61.300 0.323 0.000 1.385 139 I CB -0.356 37.766 38.000 0.203 0.000 1.064 139 I HN 0.212 nan 8.210 nan 0.000 0.414 140 D N 0.971 121.478 120.400 0.179 0.000 2.123 140 D HA -0.223 4.418 4.640 0.002 0.000 0.196 140 D C 2.071 178.506 176.300 0.226 0.000 0.992 140 D CA 1.222 55.324 54.000 0.169 0.000 0.833 140 D CB -0.180 40.695 40.800 0.124 0.000 0.954 140 D HN 0.255 nan 8.370 nan 0.000 0.455 141 K N -0.126 120.392 120.400 0.196 0.000 2.026 141 K HA -0.177 4.144 4.320 0.002 0.000 0.208 141 K C 2.046 178.792 176.600 0.243 0.000 1.048 141 K CA 1.138 57.587 56.287 0.270 0.000 0.929 141 K CB -0.014 32.553 32.500 0.113 0.000 0.713 141 K HN 0.200 nan 8.250 nan 0.000 0.439 142 H N 0.556 119.786 119.070 0.265 0.000 2.387 142 H HA -0.101 4.457 4.556 0.002 0.000 0.299 142 H C 2.218 177.745 175.328 0.331 0.000 1.090 142 H CA 1.586 57.815 56.048 0.302 0.000 1.332 142 H CB -0.167 29.832 29.762 0.396 0.000 1.386 142 H HN 0.262 nan 8.280 nan 0.000 0.516 143 I N -0.249 120.554 120.570 0.388 0.000 2.202 143 I HA -0.281 3.890 4.170 0.002 0.000 0.242 143 I C 2.676 178.973 176.117 0.299 0.000 1.091 143 I CA 1.200 62.678 61.300 0.296 0.000 1.368 143 I CB -0.290 37.834 38.000 0.206 0.000 1.058 143 I HN 0.284 nan 8.210 nan 0.000 0.410 144 W N 1.915 123.301 121.300 0.144 0.000 2.317 144 W HA -0.271 4.390 4.660 0.002 0.000 0.318 144 W C 2.291 178.874 176.519 0.106 0.000 1.227 144 W CA 1.644 59.050 57.345 0.102 0.000 1.269 144 W CB -0.591 28.906 29.460 0.062 0.000 1.155 144 W HN 0.002 nan 8.180 nan 0.000 0.484 145 M N -0.740 118.539 119.600 -0.535 0.000 2.086 145 M HA -0.146 4.335 4.480 0.002 0.000 0.261 145 M C 2.171 178.234 176.300 -0.395 0.000 1.067 145 M CA 1.843 56.653 55.300 -0.817 0.000 1.116 145 M CB -0.952 31.192 32.600 -0.760 0.000 1.348 145 M HN -0.047 nan 8.290 nan 0.000 0.407 146 F N 0.567 120.478 119.950 -0.065 0.000 2.234 146 F HA -0.125 4.404 4.527 0.002 0.000 0.299 146 F C 2.452 178.318 175.800 0.111 0.000 1.087 146 F CA 1.111 59.130 58.000 0.033 0.000 1.340 146 F CB -0.394 38.615 39.000 0.016 0.000 1.031 146 F HN -0.028 nan 8.300 nan 0.000 0.500 147 K N 0.220 120.762 120.400 0.236 0.000 2.057 147 K HA -0.076 4.245 4.320 0.002 0.000 0.207 147 K C 2.326 179.007 176.600 0.136 0.000 1.049 147 K CA 1.176 57.575 56.287 0.186 0.000 0.931 147 K CB -0.844 31.763 32.500 0.178 0.000 0.714 147 K HN 0.245 nan 8.250 nan 0.000 0.440 148 A N 0.954 123.813 122.820 0.065 0.000 1.940 148 A HA -0.185 4.136 4.320 0.002 0.000 0.219 148 A C 2.060 179.666 177.584 0.036 0.000 1.176 148 A CA 1.283 53.336 52.037 0.027 0.000 0.631 148 A CB -0.754 18.194 19.000 -0.087 0.000 0.814 148 A HN 0.335 nan 8.150 nan 0.000 0.446 149 F N 0.606 120.508 119.950 -0.080 0.000 2.120 149 F HA -0.137 4.391 4.527 0.002 0.000 0.300 149 F C 1.522 177.336 175.800 0.024 0.000 1.095 149 F CA 1.736 59.715 58.000 -0.036 0.000 1.249 149 F CB -0.199 38.783 39.000 -0.030 0.000 0.995 149 F HN 0.123 nan 8.300 nan 0.000 0.480 150 L N 0.267 121.541 121.223 0.085 0.000 2.650 150 L HA 0.185 4.526 4.340 0.002 0.000 0.235 150 L C 1.597 178.445 176.870 -0.037 0.000 1.149 150 L CA 0.543 55.386 54.840 0.006 0.000 0.887 150 L CB -1.164 40.985 42.059 0.150 0.000 1.021 150 L HN 0.451 nan 8.230 nan 0.000 0.441 151 G N 0.557 109.328 108.800 -0.049 0.000 2.198 151 G HA2 -0.301 3.660 3.960 0.002 0.000 0.260 151 G HA3 -0.301 3.660 3.960 0.002 0.000 0.260 151 G C 0.164 175.078 174.900 0.022 0.000 1.025 151 G CA 0.408 45.494 45.100 -0.024 0.000 0.769 151 G HN 0.424 nan 8.290 nan 0.000 0.507 152 K N -0.541 119.891 120.400 0.054 0.000 2.352 152 K HA 0.819 5.140 4.320 0.002 0.000 0.240 152 K C 0.506 177.170 176.600 0.105 0.000 1.017 152 K CA -0.308 56.022 56.287 0.072 0.000 0.851 152 K CB 1.765 34.311 32.500 0.076 0.000 1.261 152 K HN 0.498 nan 8.250 nan 0.000 0.451 153 A N 1.446 124.327 122.820 0.102 0.000 2.351 153 A HA 0.297 4.618 4.320 0.002 0.000 0.257 153 A C -1.863 175.808 177.584 0.146 0.000 1.087 153 A CA -1.211 50.901 52.037 0.125 0.000 0.798 153 A CB -0.175 18.877 19.000 0.086 0.000 1.033 153 A HN 0.495 nan 8.150 nan 0.000 0.488 154 P HA -0.121 nan 4.420 nan 0.000 0.215 154 P C 0.710 178.088 177.300 0.131 0.000 1.153 154 P CA 1.311 64.530 63.100 0.198 0.000 0.853 154 P CB 0.038 31.869 31.700 0.218 0.000 0.788 155 L N -2.294 118.986 121.223 0.095 0.000 2.700 155 L HA 0.255 4.596 4.340 0.002 0.000 0.234 155 L C 1.097 178.001 176.870 0.057 0.000 1.156 155 L CA -0.290 54.591 54.840 0.068 0.000 0.946 155 L CB -0.326 41.764 42.059 0.052 0.000 1.216 155 L HN -0.037 nan 8.230 nan 0.000 0.493 156 E N 0.000 120.239 120.200 0.064 0.000 2.725 156 E HA 0.000 4.351 4.350 0.002 0.000 0.291 156 E CA 0.000 56.432 56.400 0.053 0.000 0.976 156 E CB 0.000 29.734 29.700 0.057 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440