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 1tyf_1_M DATA FIRST_RESID 11 DATA SEQUENCE SRGERSFDIY SRLLKERVIF LTGQVEDHMA NLIVAQMLFL EAENPEKDIY DATA SEQUENCE LYINSPGGVI TAGMSIYDTM QFIKPDVSTI CMGQAASMGA FLLTAGAKGK DATA SEQUENCE RFCLPNSRVM IHQPLGGYQG QATDIEIHAR EILKVKGRMN ELMALHTGQS DATA SEQUENCE LEQIERDTER DRFLSAPEAV EYGLVDSILT HRN 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.591 174.600 -0.015 0.000 1.055 11 S CA 0.000 58.190 58.200 -0.016 0.000 1.107 11 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 12 R N -0.933 119.556 120.500 -0.019 0.000 3.399 12 R HA 0.456 4.796 4.340 0.001 0.000 0.279 12 R C -0.284 175.998 176.300 -0.030 0.000 0.944 12 R CA -0.716 55.375 56.100 -0.015 0.000 0.819 12 R CB -0.657 29.632 30.300 -0.018 0.000 1.379 12 R HN 0.384 nan 8.270 nan 0.000 0.531 13 G N 0.819 109.605 108.800 -0.025 0.000 2.441 13 G HA2 0.237 4.197 3.960 0.001 0.000 0.243 13 G HA3 0.237 4.197 3.960 0.001 0.000 0.243 13 G C -0.277 174.562 174.900 -0.102 0.000 1.281 13 G CA -0.427 44.629 45.100 -0.073 0.000 0.854 13 G HN 0.439 nan 8.290 nan 0.000 0.560 14 E N 1.313 121.418 120.200 -0.160 0.000 2.415 14 E HA 0.014 4.364 4.350 0.001 0.000 0.260 14 E C 0.482 177.032 176.600 -0.083 0.000 1.016 14 E CA 0.007 56.338 56.400 -0.116 0.000 0.924 14 E CB 0.830 30.445 29.700 -0.141 0.000 0.961 14 E HN 0.284 nan 8.360 nan 0.000 0.459 15 R N 1.871 122.346 120.500 -0.042 0.000 4.263 15 R HA 0.029 4.370 4.340 0.001 0.000 0.248 15 R C 0.969 177.290 176.300 0.034 0.000 1.796 15 R CA 0.015 56.109 56.100 -0.010 0.000 1.518 15 R CB -0.696 29.602 30.300 -0.005 0.000 1.342 15 R HN 0.395 nan 8.270 nan 0.000 0.706 16 S N -0.936 114.787 115.700 0.040 0.000 2.607 16 S HA -0.014 4.456 4.470 0.001 0.000 0.224 16 S C 0.618 175.342 174.600 0.207 0.000 0.969 16 S CA -0.001 58.246 58.200 0.078 0.000 0.927 16 S CB -0.062 63.165 63.200 0.044 0.000 0.772 16 S HN 0.487 nan 8.310 nan 0.000 0.533 17 F N 0.959 120.898 119.950 -0.019 0.000 0.619 17 F HA 0.089 4.616 4.527 0.001 0.000 0.181 17 F C -0.892 174.906 175.800 -0.004 0.000 0.766 17 F CA 0.264 58.261 58.000 -0.006 0.000 2.866 17 F CB -1.045 37.957 39.000 0.004 0.000 3.821 17 F HN 0.241 nan 8.300 nan 0.000 0.197 18 D N 1.301 121.665 120.400 -0.060 0.000 4.669 18 D HA -0.193 4.447 4.640 0.001 0.000 0.240 18 D C 0.812 177.064 176.300 -0.081 0.000 1.111 18 D CA 0.895 54.830 54.000 -0.108 0.000 1.179 18 D CB -0.825 39.878 40.800 -0.161 0.000 0.750 18 D HN 0.340 nan 8.370 nan 0.000 0.360 19 I N 3.842 124.328 120.570 -0.140 0.000 2.147 19 I HA -0.345 3.825 4.170 0.001 0.000 0.245 19 I C 1.602 177.635 176.117 -0.140 0.000 1.059 19 I CA 1.969 63.152 61.300 -0.196 0.000 1.320 19 I CB -0.322 37.459 38.000 -0.366 0.000 1.021 19 I HN 0.642 nan 8.210 nan 0.000 0.415 20 Y N 0.120 120.414 120.300 -0.010 0.000 2.200 20 Y HA -0.170 4.380 4.550 0.001 0.000 0.290 20 Y C 2.810 178.747 175.900 0.061 0.000 1.137 20 Y CA 1.440 59.564 58.100 0.040 0.000 1.163 20 Y CB -1.267 37.198 38.460 0.008 0.000 0.988 20 Y HN 0.149 nan 8.280 nan 0.000 0.518 21 S N -0.210 115.569 115.700 0.132 0.000 2.368 21 S HA -0.187 4.283 4.470 0.001 0.000 0.225 21 S C 2.170 176.846 174.600 0.127 0.000 1.030 21 S CA 1.007 59.234 58.200 0.044 0.000 0.999 21 S CB -0.222 62.875 63.200 -0.172 0.000 0.844 21 S HN 0.256 nan 8.310 nan 0.000 0.459 22 R N 1.331 121.922 120.500 0.150 0.000 2.083 22 R HA 0.022 4.363 4.340 0.001 0.000 0.237 22 R C 2.136 178.547 176.300 0.185 0.000 1.137 22 R CA 1.347 57.577 56.100 0.216 0.000 0.951 22 R CB -1.131 29.277 30.300 0.180 0.000 0.851 22 R HN 0.433 nan 8.270 nan 0.000 0.434 23 L N 0.399 121.735 121.223 0.188 0.000 2.201 23 L HA -0.167 4.173 4.340 0.001 0.000 0.212 23 L C 2.334 179.333 176.870 0.215 0.000 1.105 23 L CA 0.346 55.312 54.840 0.210 0.000 0.775 23 L CB -0.365 41.876 42.059 0.304 0.000 0.913 23 L HN 0.135 nan 8.230 nan 0.000 0.440 24 L N -0.037 121.322 121.223 0.227 0.000 2.191 24 L HA -0.184 4.156 4.340 0.001 0.000 0.212 24 L C 2.438 179.449 176.870 0.234 0.000 1.103 24 L CA 1.679 56.654 54.840 0.225 0.000 0.769 24 L CB -0.532 41.648 42.059 0.203 0.000 0.908 24 L HN 0.097 nan 8.230 nan 0.000 0.438 25 K N -0.254 120.277 120.400 0.218 0.000 2.217 25 K HA -0.036 4.284 4.320 0.001 0.000 0.202 25 K C 1.225 177.918 176.600 0.155 0.000 1.051 25 K CA 0.679 57.085 56.287 0.199 0.000 0.952 25 K CB -0.112 32.503 32.500 0.191 0.000 0.736 25 K HN 0.404 nan 8.250 nan 0.000 0.453 26 E N 0.799 121.090 120.200 0.152 0.000 2.403 26 E HA 0.051 4.402 4.350 0.001 0.000 0.188 26 E C -0.283 176.420 176.600 0.172 0.000 1.056 26 E CA -0.143 56.337 56.400 0.133 0.000 0.892 26 E CB 0.039 29.804 29.700 0.109 0.000 1.049 26 E HN 0.186 nan 8.360 nan 0.000 0.465 27 R N -0.483 120.123 120.500 0.175 0.000 3.531 27 R HA -0.126 4.215 4.340 0.001 0.000 0.280 27 R C -0.530 175.903 176.300 0.221 0.000 1.130 27 R CA 0.324 56.531 56.100 0.177 0.000 0.757 27 R CB -2.480 27.906 30.300 0.144 0.000 1.218 27 R HN -0.053 nan 8.270 nan 0.000 0.454 28 V N 2.011 122.040 119.914 0.192 0.000 2.459 28 V HA 0.606 4.726 4.120 0.001 0.000 0.295 28 V C 0.587 176.714 176.094 0.055 0.000 1.029 28 V CA -0.502 61.880 62.300 0.137 0.000 0.874 28 V CB 2.177 34.053 31.823 0.088 0.000 0.985 28 V HN 0.162 nan 8.190 nan 0.000 0.438 29 I N 3.996 124.536 120.570 -0.050 0.000 2.647 29 I HA 0.544 4.714 4.170 0.001 0.000 0.295 29 I C -1.343 174.650 176.117 -0.207 0.000 1.078 29 I CA -0.456 60.828 61.300 -0.028 0.000 1.048 29 I CB 2.346 40.371 38.000 0.042 0.000 1.239 29 I HN 0.385 nan 8.210 nan 0.000 0.421 30 F N 5.477 125.473 119.950 0.076 0.000 2.482 30 F HA 0.490 5.018 4.527 0.001 0.000 0.331 30 F C -0.353 175.457 175.800 0.016 0.000 1.115 30 F CA -0.907 57.130 58.000 0.062 0.000 0.955 30 F CB 1.871 40.852 39.000 -0.032 0.000 1.136 30 F HN 0.172 nan 8.300 nan 0.000 0.452 31 L N 3.415 124.771 121.223 0.221 0.000 2.324 31 L HA 0.656 4.996 4.340 0.001 0.000 0.274 31 L C -0.786 176.169 176.870 0.143 0.000 1.012 31 L CA -0.272 54.649 54.840 0.134 0.000 0.859 31 L CB 0.672 42.790 42.059 0.098 0.000 1.224 31 L HN 0.508 nan 8.230 nan 0.000 0.429 32 T N 3.487 118.103 114.554 0.102 0.000 2.856 32 T HA 0.822 5.172 4.350 0.001 0.000 0.283 32 T C 0.358 175.089 174.700 0.053 0.000 1.008 32 T CA 0.159 62.308 62.100 0.081 0.000 0.997 32 T CB 1.462 70.358 68.868 0.048 0.000 0.992 32 T HN 1.253 nan 8.240 nan 0.000 0.454 33 G N 2.349 111.181 108.800 0.054 0.000 2.641 33 G HA2 -0.214 3.746 3.960 0.001 0.000 0.254 33 G HA3 -0.214 3.746 3.960 0.001 0.000 0.254 33 G C -0.169 174.757 174.900 0.042 0.000 1.315 33 G CA -0.259 44.867 45.100 0.043 0.000 0.907 33 G HN 0.857 nan 8.290 nan 0.000 0.572 34 Q N -0.438 119.383 119.800 0.037 0.000 2.262 34 Q HA 0.352 4.692 4.340 0.001 0.000 0.298 34 Q C 0.737 176.760 176.000 0.037 0.000 1.083 34 Q CA 0.739 56.563 55.803 0.036 0.000 0.962 34 Q CB 0.654 29.412 28.738 0.034 0.000 1.104 34 Q HN 1.911 nan 8.270 nan 0.000 0.376 35 V N 3.985 123.922 119.914 0.037 0.000 2.530 35 V HA 0.574 4.694 4.120 0.001 0.000 0.282 35 V C -0.476 175.637 176.094 0.031 0.000 1.048 35 V CA -0.124 62.198 62.300 0.038 0.000 0.997 35 V CB 1.292 33.141 31.823 0.044 0.000 0.987 35 V HN 0.912 nan 8.190 nan 0.000 0.477 36 E N 3.650 123.866 120.200 0.027 0.000 2.430 36 E HA 0.253 4.604 4.350 0.001 0.000 0.279 36 E C -0.235 176.357 176.600 -0.012 0.000 1.003 36 E CA -0.453 55.959 56.400 0.020 0.000 0.801 36 E CB 2.117 31.843 29.700 0.045 0.000 1.313 36 E HN 0.676 nan 8.360 nan 0.000 0.459 37 D N 0.802 121.160 120.400 -0.069 0.000 2.157 37 D HA -0.192 4.448 4.640 0.001 0.000 0.191 37 D C 1.458 177.595 176.300 -0.271 0.000 1.004 37 D CA 1.986 55.868 54.000 -0.197 0.000 0.854 37 D CB -0.165 40.441 40.800 -0.324 0.000 0.936 37 D HN 0.486 nan 8.370 nan 0.000 0.446 38 H N -0.830 118.246 119.070 0.010 0.000 2.372 38 H HA -0.003 4.553 4.556 0.001 0.000 0.301 38 H C 2.083 177.414 175.328 0.004 0.000 1.065 38 H CA 1.471 57.523 56.048 0.005 0.000 1.364 38 H CB -0.137 29.625 29.762 0.002 0.000 1.406 38 H HN 0.200 nan 8.280 nan 0.000 0.521 39 M N -0.102 119.556 119.600 0.096 0.000 2.229 39 M HA 0.112 4.592 4.480 0.001 0.000 0.264 39 M C 2.321 178.642 176.300 0.036 0.000 1.063 39 M CA 1.814 57.147 55.300 0.055 0.000 1.114 39 M CB -0.296 32.330 32.600 0.044 0.000 1.387 39 M HN 0.130 nan 8.290 nan 0.000 0.420 40 A N 0.878 123.711 122.820 0.021 0.000 1.898 40 A HA -0.141 4.179 4.320 0.001 0.000 0.216 40 A C 2.271 179.863 177.584 0.013 0.000 1.181 40 A CA 1.926 53.974 52.037 0.018 0.000 0.620 40 A CB -1.127 17.877 19.000 0.006 0.000 0.819 40 A HN 0.642 nan 8.150 nan 0.000 0.442 41 N N 0.175 118.873 118.700 -0.003 0.000 2.069 41 N HA -0.166 4.574 4.740 0.001 0.000 0.191 41 N C 1.604 177.128 175.510 0.024 0.000 1.031 41 N CA 1.764 54.816 53.050 0.003 0.000 0.852 41 N CB -0.558 37.927 38.487 -0.003 0.000 1.018 41 N HN 0.295 nan 8.380 nan 0.000 0.423 42 L N 1.058 122.300 121.223 0.032 0.000 2.079 42 L HA -0.034 4.306 4.340 0.001 0.000 0.210 42 L C 2.143 179.030 176.870 0.029 0.000 1.081 42 L CA 1.320 56.175 54.840 0.026 0.000 0.752 42 L CB -0.497 41.574 42.059 0.019 0.000 0.896 42 L HN 0.254 nan 8.230 nan 0.000 0.433 43 I N -2.247 118.343 120.570 0.033 0.000 2.252 43 I HA -0.245 3.926 4.170 0.001 0.000 0.245 43 I C 2.293 178.437 176.117 0.046 0.000 1.102 43 I CA 0.873 62.198 61.300 0.041 0.000 1.385 43 I CB -0.404 37.621 38.000 0.042 0.000 1.064 43 I HN 0.044 nan 8.210 nan 0.000 0.414 44 V N 1.296 121.233 119.914 0.039 0.000 2.261 44 V HA -0.308 3.813 4.120 0.001 0.000 0.246 44 V C 2.811 178.937 176.094 0.054 0.000 1.047 44 V CA 2.098 64.421 62.300 0.039 0.000 1.015 44 V CB -1.029 30.808 31.823 0.023 0.000 0.642 44 V HN 0.494 nan 8.190 nan 0.000 0.446 45 A N -0.908 121.942 122.820 0.050 0.000 1.908 45 A HA -0.334 3.987 4.320 0.001 0.000 0.218 45 A C 2.167 179.818 177.584 0.112 0.000 1.181 45 A CA 2.251 54.326 52.037 0.065 0.000 0.627 45 A CB -0.543 18.479 19.000 0.036 0.000 0.818 45 A HN 0.654 nan 8.150 nan 0.000 0.445 46 Q N -0.942 118.917 119.800 0.099 0.000 2.030 46 Q HA -0.178 4.163 4.340 0.001 0.000 0.204 46 Q C 2.294 178.412 176.000 0.197 0.000 0.986 46 Q CA 1.901 57.799 55.803 0.157 0.000 0.843 46 Q CB -0.325 28.481 28.738 0.114 0.000 0.904 46 Q HN 0.743 nan 8.270 nan 0.000 0.420 47 M N 0.238 119.908 119.600 0.118 0.000 2.080 47 M HA -0.204 4.276 4.480 0.001 0.000 0.260 47 M C 2.181 178.535 176.300 0.090 0.000 1.068 47 M CA 1.467 56.818 55.300 0.085 0.000 1.109 47 M CB -0.475 32.156 32.600 0.052 0.000 1.342 47 M HN 0.231 nan 8.290 nan 0.000 0.405 48 L N -0.915 120.373 121.223 0.108 0.000 2.141 48 L HA -0.186 4.154 4.340 0.001 0.000 0.209 48 L C 2.508 179.449 176.870 0.118 0.000 1.094 48 L CA 0.906 55.807 54.840 0.102 0.000 0.763 48 L CB -0.657 41.457 42.059 0.092 0.000 0.908 48 L HN 0.209 nan 8.230 nan 0.000 0.437 49 F N 0.805 120.773 119.950 0.030 0.000 2.084 49 F HA -0.173 4.355 4.527 0.001 0.000 0.296 49 F C 2.167 177.986 175.800 0.032 0.000 1.111 49 F CA 1.443 59.462 58.000 0.032 0.000 1.224 49 F CB -0.322 38.698 39.000 0.033 0.000 0.991 49 F HN -0.166 nan 8.300 nan 0.000 0.471 50 L N 0.356 121.494 121.223 -0.140 0.000 1.989 50 L HA -0.254 4.087 4.340 0.001 0.000 0.211 50 L C 2.597 179.357 176.870 -0.184 0.000 1.071 50 L CA 2.140 56.851 54.840 -0.215 0.000 0.749 50 L CB -1.147 40.902 42.059 -0.016 0.000 0.890 50 L HN 0.294 nan 8.230 nan 0.000 0.431 51 E N 0.555 120.703 120.200 -0.087 0.000 2.086 51 E HA -0.319 4.032 4.350 0.001 0.000 0.200 51 E C 2.144 178.691 176.600 -0.088 0.000 1.012 51 E CA 1.687 58.049 56.400 -0.063 0.000 0.812 51 E CB -0.059 29.638 29.700 -0.006 0.000 0.743 51 E HN 0.468 nan 8.360 nan 0.000 0.453 52 A N 1.095 123.852 122.820 -0.105 0.000 1.908 52 A HA -0.210 4.111 4.320 0.001 0.000 0.218 52 A C 2.013 179.499 177.584 -0.163 0.000 1.181 52 A CA 1.701 53.675 52.037 -0.106 0.000 0.627 52 A CB -0.460 18.493 19.000 -0.077 0.000 0.818 52 A HN 0.294 nan 8.150 nan 0.000 0.445 53 E N -0.508 119.514 120.200 -0.297 0.000 2.106 53 E HA -0.080 4.271 4.350 0.001 0.000 0.192 53 E C 0.142 176.652 176.600 -0.150 0.000 0.984 53 E CA 0.813 57.049 56.400 -0.274 0.000 0.806 53 E CB -0.112 29.328 29.700 -0.432 0.000 0.750 53 E HN 0.527 nan 8.360 nan 0.000 0.458 54 N N -0.787 117.834 118.700 -0.132 0.000 2.827 54 N HA 0.121 4.862 4.740 0.001 0.000 0.240 54 N C -2.498 172.968 175.510 -0.072 0.000 1.352 54 N CA -1.400 51.601 53.050 -0.082 0.000 0.760 54 N CB 1.266 39.715 38.487 -0.064 0.000 1.426 54 N HN -0.295 nan 8.380 nan 0.000 0.561 55 P HA -0.138 nan 4.420 nan 0.000 0.219 55 P C 0.618 177.883 177.300 -0.059 0.000 1.145 55 P CA 1.326 64.392 63.100 -0.057 0.000 0.813 55 P CB 0.662 32.333 31.700 -0.047 0.000 0.771 56 E N -0.914 119.254 120.200 -0.053 0.000 2.099 56 E HA 0.060 4.411 4.350 0.001 0.000 0.191 56 E C 0.539 177.108 176.600 -0.052 0.000 0.962 56 E CA 0.675 57.045 56.400 -0.050 0.000 0.826 56 E CB -0.242 29.435 29.700 -0.038 0.000 0.788 56 E HN 0.192 nan 8.360 nan 0.000 0.461 57 K N 1.511 121.883 120.400 -0.047 0.000 2.258 57 K HA 0.082 4.402 4.320 0.001 0.000 0.264 57 K C -0.292 176.258 176.600 -0.083 0.000 1.007 57 K CA -0.442 55.819 56.287 -0.043 0.000 0.941 57 K CB 0.356 32.847 32.500 -0.015 0.000 0.966 57 K HN 0.004 nan 8.250 nan 0.000 0.480 58 D N 1.083 121.416 120.400 -0.113 0.000 2.364 58 D HA 0.101 4.742 4.640 0.001 0.000 0.236 58 D C 0.059 176.142 176.300 -0.362 0.000 1.221 58 D CA 0.398 54.241 54.000 -0.261 0.000 0.891 58 D CB 0.498 41.079 40.800 -0.366 0.000 1.190 58 D HN 0.253 nan 8.370 nan 0.000 0.449 59 I N 0.689 120.972 120.570 -0.478 0.000 2.646 59 I HA 0.247 4.418 4.170 0.001 0.000 0.299 59 I C -1.026 174.725 176.117 -0.611 0.000 1.036 59 I CA -0.891 60.186 61.300 -0.372 0.000 1.074 59 I CB 1.511 39.409 38.000 -0.171 0.000 1.258 59 I HN 0.184 nan 8.210 nan 0.000 0.430 60 Y N 5.553 125.840 120.300 -0.022 0.000 2.338 60 Y HA 0.448 4.999 4.550 0.001 0.000 0.328 60 Y C -0.548 175.305 175.900 -0.078 0.000 0.965 60 Y CA -0.726 57.336 58.100 -0.063 0.000 1.208 60 Y CB 1.585 40.016 38.460 -0.048 0.000 1.132 60 Y HN 0.273 nan 8.280 nan 0.000 0.469 61 L N 5.107 126.324 121.223 -0.009 0.000 2.277 61 L HA 0.490 4.831 4.340 0.001 0.000 0.284 61 L C -1.444 175.387 176.870 -0.066 0.000 1.028 61 L CA -0.820 54.006 54.840 -0.023 0.000 0.835 61 L CB -0.168 41.875 42.059 -0.027 0.000 1.215 61 L HN 0.447 nan 8.230 nan 0.000 0.425 62 Y N 5.197 125.414 120.300 -0.139 0.000 2.309 62 Y HA 0.511 5.061 4.550 0.001 0.000 0.327 62 Y C 0.157 176.079 175.900 0.035 0.000 1.172 62 Y CA 0.280 58.343 58.100 -0.062 0.000 1.280 62 Y CB 1.020 39.383 38.460 -0.161 0.000 1.234 62 Y HN 0.428 nan 8.280 nan 0.000 0.512 63 I N 3.382 124.069 120.570 0.194 0.000 2.499 63 I HA 0.254 4.424 4.170 0.001 0.000 0.288 63 I C -0.863 175.352 176.117 0.163 0.000 1.048 63 I CA -0.716 60.677 61.300 0.154 0.000 1.062 63 I CB 1.770 39.819 38.000 0.082 0.000 1.238 63 I HN 0.521 nan 8.210 nan 0.000 0.426 64 N N 4.233 123.027 118.700 0.156 0.000 2.675 64 N HA 0.353 5.093 4.740 0.001 0.000 0.254 64 N C -1.747 173.820 175.510 0.096 0.000 1.224 64 N CA -0.106 53.021 53.050 0.128 0.000 0.777 64 N CB 1.375 39.948 38.487 0.143 0.000 1.256 64 N HN 0.549 nan 8.380 nan 0.000 0.531 65 S N 2.064 117.809 115.700 0.075 0.000 2.546 65 S HA 0.661 5.131 4.470 0.001 0.000 0.274 65 S C -2.472 172.151 174.600 0.039 0.000 1.121 65 S CA -1.250 56.984 58.200 0.057 0.000 0.887 65 S CB 1.758 64.992 63.200 0.056 0.000 1.094 65 S HN 0.356 nan 8.310 nan 0.000 0.474 66 P HA 0.322 nan 4.420 nan 0.000 0.267 66 P C 0.774 178.067 177.300 -0.013 0.000 1.289 66 P CA 0.609 63.718 63.100 0.015 0.000 0.866 66 P CB 0.151 31.869 31.700 0.031 0.000 1.309 67 G N -0.824 107.977 108.800 0.002 0.000 2.451 67 G HA2 0.255 4.216 3.960 0.001 0.000 0.208 67 G HA3 0.255 4.216 3.960 0.001 0.000 0.208 67 G C -0.204 174.708 174.900 0.019 0.000 1.248 67 G CA -0.319 44.780 45.100 -0.002 0.000 0.989 67 G HN 0.598 nan 8.290 nan 0.000 0.559 68 G N -2.702 106.111 108.800 0.023 0.000 2.455 68 G HA2 0.548 4.509 3.960 0.001 0.000 0.223 68 G HA3 0.548 4.509 3.960 0.001 0.000 0.223 68 G C -0.629 174.287 174.900 0.028 0.000 1.226 68 G CA 0.639 45.757 45.100 0.030 0.000 0.948 68 G HN 1.815 nan 8.290 nan 0.000 0.478 69 V N 1.968 121.896 119.914 0.023 0.000 2.572 69 V HA 0.196 4.317 4.120 0.001 0.000 0.291 69 V C 1.792 177.890 176.094 0.007 0.000 1.039 69 V CA 0.194 62.503 62.300 0.015 0.000 1.055 69 V CB 1.010 32.839 31.823 0.011 0.000 0.969 69 V HN 0.586 nan 8.190 nan 0.000 0.482 70 I N 3.136 123.702 120.570 -0.006 0.000 2.202 70 I HA -0.193 3.977 4.170 0.001 0.000 0.242 70 I C 2.627 178.731 176.117 -0.022 0.000 1.091 70 I CA 1.868 63.151 61.300 -0.029 0.000 1.368 70 I CB -0.348 37.616 38.000 -0.060 0.000 1.058 70 I HN 0.900 nan 8.210 nan 0.000 0.410 71 T N 0.488 115.032 114.554 -0.016 0.000 2.720 71 T HA -0.199 4.152 4.350 0.001 0.000 0.268 71 T C 1.959 176.661 174.700 0.003 0.000 1.037 71 T CA 1.652 63.746 62.100 -0.010 0.000 1.144 71 T CB -0.145 68.716 68.868 -0.012 0.000 0.864 71 T HN 0.409 nan 8.240 nan 0.000 0.444 72 A N 0.724 123.544 122.820 0.000 0.000 1.883 72 A HA 0.138 4.458 4.320 0.001 0.000 0.217 72 A C 2.690 180.295 177.584 0.034 0.000 1.186 72 A CA 2.041 54.080 52.037 0.002 0.000 0.624 72 A CB -1.526 17.472 19.000 -0.004 0.000 0.822 72 A HN 0.629 nan 8.150 nan 0.000 0.444 73 G N -1.540 107.289 108.800 0.050 0.000 2.448 73 G HA2 -0.087 3.874 3.960 0.001 0.000 0.218 73 G HA3 -0.087 3.874 3.960 0.001 0.000 0.218 73 G C 1.383 176.369 174.900 0.143 0.000 1.135 73 G CA 1.028 46.186 45.100 0.097 0.000 0.784 73 G HN 0.329 nan 8.290 nan 0.000 0.543 74 M N 1.326 120.987 119.600 0.101 0.000 2.319 74 M HA 0.056 4.536 4.480 0.001 0.000 0.265 74 M C 2.635 179.028 176.300 0.156 0.000 1.068 74 M CA 0.595 55.977 55.300 0.137 0.000 1.118 74 M CB -0.916 31.713 32.600 0.048 0.000 1.395 74 M HN 0.144 nan 8.290 nan 0.000 0.435 75 S N 1.158 116.914 115.700 0.093 0.000 2.359 75 S HA -0.084 4.386 4.470 0.001 0.000 0.224 75 S C 1.986 176.640 174.600 0.090 0.000 1.035 75 S CA 1.214 59.454 58.200 0.067 0.000 1.018 75 S CB -0.304 62.914 63.200 0.029 0.000 0.876 75 S HN 0.447 nan 8.310 nan 0.000 0.448 76 I N -0.024 120.608 120.570 0.103 0.000 2.202 76 I HA -0.197 3.973 4.170 0.001 0.000 0.242 76 I C 2.292 178.480 176.117 0.120 0.000 1.091 76 I CA 1.543 62.900 61.300 0.096 0.000 1.368 76 I CB -0.562 37.492 38.000 0.089 0.000 1.058 76 I HN 0.264 nan 8.210 nan 0.000 0.410 77 Y N 2.332 122.671 120.300 0.065 0.000 2.081 77 Y HA -0.357 4.193 4.550 0.001 0.000 0.280 77 Y C 2.228 178.170 175.900 0.070 0.000 1.163 77 Y CA 2.078 60.215 58.100 0.061 0.000 1.135 77 Y CB -0.387 38.168 38.460 0.158 0.000 0.970 77 Y HN 0.170 nan 8.280 nan 0.000 0.498 78 D N -0.842 119.734 120.400 0.294 0.000 2.182 78 D HA -0.153 4.488 4.640 0.001 0.000 0.201 78 D C 2.103 178.461 176.300 0.096 0.000 0.986 78 D CA 1.859 55.978 54.000 0.198 0.000 0.847 78 D CB -0.352 40.574 40.800 0.210 0.000 0.942 78 D HN 0.440 nan 8.370 nan 0.000 0.467 79 T N 0.313 114.908 114.554 0.069 0.000 2.812 79 T HA -0.040 4.311 4.350 0.001 0.000 0.264 79 T C 2.133 176.862 174.700 0.048 0.000 1.042 79 T CA 0.646 62.794 62.100 0.079 0.000 1.140 79 T CB -0.074 68.823 68.868 0.047 0.000 0.870 79 T HN 0.142 nan 8.240 nan 0.000 0.445 80 M N 1.060 120.627 119.600 -0.054 0.000 2.106 80 M HA -0.161 4.319 4.480 0.001 0.000 0.259 80 M C 2.527 178.742 176.300 -0.142 0.000 1.068 80 M CA 1.451 56.678 55.300 -0.121 0.000 1.100 80 M CB -0.424 32.046 32.600 -0.216 0.000 1.351 80 M HN 0.134 nan 8.290 nan 0.000 0.404 81 Q N -0.625 119.057 119.800 -0.197 0.000 2.172 81 Q HA -0.063 4.277 4.340 0.001 0.000 0.200 81 Q C 1.876 177.837 176.000 -0.065 0.000 0.964 81 Q CA 1.384 57.093 55.803 -0.157 0.000 0.855 81 Q CB -0.746 27.879 28.738 -0.189 0.000 0.918 81 Q HN 0.493 nan 8.270 nan 0.000 0.444 82 F N 2.364 122.264 119.950 -0.084 0.000 2.051 82 F HA -0.062 4.465 4.527 0.001 0.000 0.296 82 F C 1.271 177.042 175.800 -0.048 0.000 1.122 82 F CA 0.333 58.305 58.000 -0.047 0.000 1.201 82 F CB -0.173 38.811 39.000 -0.027 0.000 0.978 82 F HN 0.015 nan 8.300 nan 0.000 0.472 83 I N 0.558 121.172 120.570 0.074 0.000 2.880 83 I HA -0.101 4.069 4.170 0.001 0.000 0.296 83 I C 0.867 176.906 176.117 -0.130 0.000 1.220 83 I CA -0.322 60.977 61.300 -0.002 0.000 1.435 83 I CB 0.629 38.658 38.000 0.049 0.000 1.339 83 I HN 0.184 nan 8.210 nan 0.000 0.583 84 K N 4.757 125.076 120.400 -0.135 0.000 2.057 84 K HA 0.049 4.370 4.320 0.001 0.000 0.207 84 K C -1.633 174.903 176.600 -0.105 0.000 1.049 84 K CA 0.510 56.716 56.287 -0.134 0.000 0.931 84 K CB -1.865 30.567 32.500 -0.113 0.000 0.714 84 K HN 0.654 nan 8.250 nan 0.000 0.440 85 P HA -0.007 nan 4.420 nan 0.000 0.266 85 P C -0.704 176.530 177.300 -0.110 0.000 1.195 85 P CA 0.257 63.300 63.100 -0.094 0.000 0.768 85 P CB 0.530 32.178 31.700 -0.088 0.000 0.838 86 D N 1.085 121.413 120.400 -0.121 0.000 2.362 86 D HA 0.161 4.801 4.640 0.001 0.000 0.242 86 D C -0.165 176.033 176.300 -0.171 0.000 1.132 86 D CA 0.175 54.096 54.000 -0.132 0.000 0.907 86 D CB 0.645 41.372 40.800 -0.121 0.000 1.195 86 D HN -0.007 nan 8.370 nan 0.000 0.429 87 V N 1.884 121.700 119.914 -0.164 0.000 2.325 87 V HA 0.154 4.274 4.120 0.001 0.000 0.280 87 V C 0.320 176.313 176.094 -0.168 0.000 1.016 87 V CA -0.702 61.489 62.300 -0.181 0.000 0.818 87 V CB 1.334 33.074 31.823 -0.139 0.000 1.019 87 V HN 0.457 nan 8.190 nan 0.000 0.434 88 S N 4.123 119.697 115.700 -0.210 0.000 2.565 88 S HA 0.543 5.013 4.470 0.001 0.000 0.276 88 S C 0.340 174.929 174.600 -0.018 0.000 1.326 88 S CA -0.190 57.972 58.200 -0.064 0.000 1.045 88 S CB 0.694 63.918 63.200 0.039 0.000 0.918 88 S HN 0.938 nan 8.310 nan 0.000 0.505 89 T N 2.470 117.036 114.554 0.019 0.000 2.856 89 T HA 0.740 5.090 4.350 0.001 0.000 0.283 89 T C -0.654 174.070 174.700 0.039 0.000 1.008 89 T CA -0.725 61.365 62.100 -0.018 0.000 0.997 89 T CB 0.823 69.655 68.868 -0.061 0.000 0.992 89 T HN 0.419 nan 8.240 nan 0.000 0.454 90 I N 1.990 122.504 120.570 -0.092 0.000 2.512 90 I HA 0.386 4.556 4.170 0.001 0.000 0.287 90 I C -0.182 175.907 176.117 -0.046 0.000 1.069 90 I CA -0.665 60.569 61.300 -0.110 0.000 1.056 90 I CB 1.902 39.610 38.000 -0.487 0.000 1.229 90 I HN 0.942 nan 8.210 nan 0.000 0.429 91 C N 8.979 128.304 119.300 0.041 0.000 2.325 91 C HA 0.813 5.274 4.460 0.001 0.000 0.347 91 C C 0.124 175.184 174.990 0.118 0.000 1.263 91 C CA -0.598 58.468 59.018 0.080 0.000 1.806 91 C CB -0.751 27.029 27.740 0.066 0.000 2.405 91 C HN 0.805 nan 8.230 nan 0.000 0.537 92 M N 6.404 126.101 119.600 0.162 0.000 2.393 92 M HA 0.707 5.188 4.480 0.001 0.000 0.316 92 M C 0.638 177.019 176.300 0.135 0.000 1.087 92 M CA 0.428 55.830 55.300 0.169 0.000 0.937 92 M CB 1.693 34.442 32.600 0.247 0.000 1.668 92 M HN 1.055 nan 8.290 nan 0.000 0.438 93 G N 2.570 111.434 108.800 0.107 0.000 4.886 93 G HA2 -0.261 3.700 3.960 0.001 0.000 0.305 93 G HA3 -0.261 3.700 3.960 0.001 0.000 0.305 93 G C -0.333 174.617 174.900 0.084 0.000 1.483 93 G CA 0.678 45.830 45.100 0.088 0.000 1.029 93 G HN 1.260 nan 8.290 nan 0.000 0.746 94 Q N -1.058 118.794 119.800 0.086 0.000 2.575 94 Q HA 0.724 5.064 4.340 0.001 0.000 0.290 94 Q C -1.035 175.006 176.000 0.069 0.000 0.963 94 Q CA -0.425 55.426 55.803 0.080 0.000 0.783 94 Q CB 1.857 30.645 28.738 0.084 0.000 1.467 94 Q HN 2.099 nan 8.270 nan 0.000 0.402 95 A N 0.649 123.499 122.820 0.050 0.000 2.768 95 A HA 0.774 5.094 4.320 0.001 0.000 0.299 95 A C -1.107 176.473 177.584 -0.006 0.000 1.171 95 A CA 0.024 52.079 52.037 0.030 0.000 0.759 95 A CB 0.803 19.822 19.000 0.031 0.000 1.267 95 A HN 0.893 nan 8.150 nan 0.000 0.421 96 A N 1.465 124.267 122.820 -0.029 0.000 2.325 96 A HA 0.884 5.205 4.320 0.001 0.000 0.333 96 A C 1.001 178.481 177.584 -0.174 0.000 1.155 96 A CA 0.390 52.360 52.037 -0.111 0.000 0.814 96 A CB 0.318 19.264 19.000 -0.089 0.000 1.206 96 A HN 2.058 nan 8.150 nan 0.000 0.482 97 S N 0.141 115.639 115.700 -0.336 0.000 4.137 97 S HA -0.368 4.102 4.470 0.001 0.000 0.550 97 S C 1.498 176.011 174.600 -0.144 0.000 1.887 97 S CA 1.965 59.887 58.200 -0.464 0.000 4.230 97 S CB -1.325 61.458 63.200 -0.694 0.000 0.378 97 S HN 1.752 nan 8.310 nan 0.000 0.490 98 M N 3.257 122.813 119.600 -0.074 0.000 2.267 98 M HA 0.054 4.534 4.480 0.001 0.000 0.263 98 M C 1.924 178.285 176.300 0.101 0.000 1.063 98 M CA 2.489 57.818 55.300 0.048 0.000 1.090 98 M CB -1.461 31.159 32.600 0.034 0.000 1.392 98 M HN 0.615 nan 8.290 nan 0.000 0.422 99 G N -0.798 108.023 108.800 0.035 0.000 2.418 99 G HA2 -0.090 3.870 3.960 0.001 0.000 0.217 99 G HA3 -0.090 3.870 3.960 0.001 0.000 0.217 99 G C 1.551 176.476 174.900 0.042 0.000 1.158 99 G CA 0.960 46.086 45.100 0.042 0.000 0.771 99 G HN 0.672 nan 8.290 nan 0.000 0.545 100 A N 0.120 122.954 122.820 0.023 0.000 1.969 100 A HA 0.129 4.449 4.320 0.001 0.000 0.218 100 A C 2.119 179.740 177.584 0.061 0.000 1.169 100 A CA 1.368 53.416 52.037 0.019 0.000 0.635 100 A CB -0.478 18.510 19.000 -0.020 0.000 0.810 100 A HN 0.337 nan 8.150 nan 0.000 0.445 101 F N 0.776 120.701 119.950 -0.041 0.000 2.075 101 F HA -0.147 4.380 4.527 0.001 0.000 0.297 101 F C 1.933 177.726 175.800 -0.011 0.000 1.113 101 F CA 1.728 59.712 58.000 -0.026 0.000 1.218 101 F CB -0.431 38.549 39.000 -0.033 0.000 0.984 101 F HN 0.141 nan 8.300 nan 0.000 0.472 102 L N -0.520 120.704 121.223 0.002 0.000 2.127 102 L HA -0.219 4.121 4.340 0.001 0.000 0.211 102 L C 2.389 179.171 176.870 -0.146 0.000 1.089 102 L CA 0.893 55.691 54.840 -0.070 0.000 0.757 102 L CB -0.823 41.266 42.059 0.050 0.000 0.899 102 L HN 0.285 nan 8.230 nan 0.000 0.434 103 L N -0.606 120.556 121.223 -0.102 0.000 2.005 103 L HA -0.190 4.150 4.340 0.001 0.000 0.207 103 L C 2.583 179.358 176.870 -0.157 0.000 1.072 103 L CA 2.174 56.956 54.840 -0.095 0.000 0.744 103 L CB -0.748 41.287 42.059 -0.039 0.000 0.895 103 L HN 0.088 nan 8.230 nan 0.000 0.433 104 T N -0.949 113.497 114.554 -0.181 0.000 2.929 104 T HA -0.111 4.239 4.350 0.001 0.000 0.271 104 T C 1.620 176.096 174.700 -0.374 0.000 1.085 104 T CA 1.066 63.054 62.100 -0.186 0.000 1.125 104 T CB -0.290 68.519 68.868 -0.100 0.000 0.874 104 T HN 0.511 nan 8.240 nan 0.000 0.494 105 A N 0.340 122.802 122.820 -0.596 0.000 2.235 105 A HA 0.456 4.777 4.320 0.001 0.000 0.208 105 A C 1.357 178.663 177.584 -0.463 0.000 1.172 105 A CA 0.460 51.963 52.037 -0.891 0.000 0.786 105 A CB -0.719 17.853 19.000 -0.714 0.000 0.804 105 A HN 0.555 nan 8.150 nan 0.000 0.479 106 G N -0.866 107.766 108.800 -0.280 0.000 2.636 106 G HA2 0.460 4.420 3.960 0.001 0.000 0.246 106 G HA3 0.460 4.420 3.960 0.001 0.000 0.246 106 G C 0.439 175.256 174.900 -0.138 0.000 1.216 106 G CA 0.025 45.014 45.100 -0.186 0.000 0.854 106 G HN 0.856 nan 8.290 nan 0.000 0.572 107 A N 0.842 123.589 122.820 -0.121 0.000 2.567 107 A HA 0.324 4.645 4.320 0.001 0.000 0.240 107 A C 0.904 178.429 177.584 -0.097 0.000 1.053 107 A CA 0.147 52.128 52.037 -0.094 0.000 0.755 107 A CB 0.058 19.000 19.000 -0.098 0.000 0.978 107 A HN 0.681 nan 8.150 nan 0.000 0.507 108 K N 1.856 122.216 120.400 -0.066 0.000 2.524 108 K HA 0.303 4.624 4.320 0.001 0.000 0.279 108 K C 1.433 177.969 176.600 -0.107 0.000 0.993 108 K CA 1.679 57.922 56.287 -0.074 0.000 1.030 108 K CB -0.202 32.268 32.500 -0.051 0.000 0.891 108 K HN 1.770 nan 8.250 nan 0.000 0.488 109 G N 3.708 112.418 108.800 -0.149 0.000 2.304 109 G HA2 -0.341 3.619 3.960 0.001 0.000 0.252 109 G HA3 -0.341 3.619 3.960 0.001 0.000 0.252 109 G C 0.310 175.032 174.900 -0.295 0.000 1.014 109 G CA 0.668 45.665 45.100 -0.172 0.000 0.619 109 G HN 0.579 nan 8.290 nan 0.000 0.525 110 K N 0.635 120.862 120.400 -0.289 0.000 2.981 110 K HA 0.364 4.684 4.320 0.001 0.000 0.213 110 K C 0.298 176.617 176.600 -0.468 0.000 1.154 110 K CA -0.259 55.841 56.287 -0.312 0.000 1.111 110 K CB 0.530 33.020 32.500 -0.016 0.000 0.975 110 K HN 0.296 nan 8.250 nan 0.000 0.462 111 R N 0.704 120.748 120.500 -0.761 0.000 2.439 111 R HA 0.429 4.770 4.340 0.001 0.000 0.310 111 R C -1.032 174.894 176.300 -0.622 0.000 0.955 111 R CA -0.549 55.281 56.100 -0.451 0.000 0.853 111 R CB 0.956 31.104 30.300 -0.253 0.000 1.171 111 R HN -0.045 nan 8.270 nan 0.000 0.449 112 F N 0.493 120.420 119.950 -0.039 0.000 2.593 112 F HA 0.566 5.094 4.527 0.001 0.000 0.320 112 F C -0.075 175.710 175.800 -0.025 0.000 1.060 112 F CA -1.026 56.957 58.000 -0.027 0.000 0.940 112 F CB 1.725 40.704 39.000 -0.034 0.000 1.268 112 F HN 0.306 nan 8.300 nan 0.000 0.475 113 C N 2.742 122.161 119.300 0.200 0.000 2.441 113 C HA 0.660 5.121 4.460 0.001 0.000 0.318 113 C C -0.698 174.365 174.990 0.122 0.000 1.222 113 C CA -0.694 58.398 59.018 0.123 0.000 1.474 113 C CB 0.871 28.665 27.740 0.089 0.000 2.125 113 C HN 0.518 nan 8.230 nan 0.000 0.479 114 L N 5.675 126.959 121.223 0.102 0.000 2.436 114 L HA 0.310 4.650 4.340 0.001 0.000 0.265 114 L C -1.063 175.854 176.870 0.079 0.000 1.168 114 L CA -1.698 53.196 54.840 0.090 0.000 0.815 114 L CB 0.285 42.403 42.059 0.097 0.000 1.109 114 L HN 0.471 nan 8.230 nan 0.000 0.462 115 P HA -0.207 nan 4.420 nan 0.000 0.219 115 P C 0.234 177.566 177.300 0.054 0.000 1.161 115 P CA 1.796 64.931 63.100 0.058 0.000 0.909 115 P CB 0.208 31.937 31.700 0.049 0.000 0.793 116 N N -1.856 116.876 118.700 0.053 0.000 2.279 116 N HA 0.115 4.855 4.740 0.001 0.000 0.226 116 N C -0.389 175.153 175.510 0.054 0.000 1.126 116 N CA -0.048 53.031 53.050 0.047 0.000 0.846 116 N CB -0.022 38.487 38.487 0.038 0.000 1.050 116 N HN 0.016 nan 8.380 nan 0.000 0.502 117 S N 1.089 116.828 115.700 0.065 0.000 2.579 117 S HA 0.300 4.770 4.470 0.001 0.000 0.275 117 S C 0.296 174.939 174.600 0.071 0.000 1.345 117 S CA -0.162 58.081 58.200 0.072 0.000 1.031 117 S CB 0.645 63.891 63.200 0.077 0.000 0.892 117 S HN 0.185 nan 8.310 nan 0.000 0.529 118 R N 1.240 121.789 120.500 0.082 0.000 2.561 118 R HA 0.590 4.931 4.340 0.001 0.000 0.297 118 R C -1.340 175.023 176.300 0.104 0.000 0.969 118 R CA -0.647 55.518 56.100 0.107 0.000 0.879 118 R CB 1.126 31.505 30.300 0.132 0.000 1.178 118 R HN 0.393 nan 8.270 nan 0.000 0.445 119 V N 3.452 123.420 119.914 0.091 0.000 2.628 119 V HA 0.586 4.707 4.120 0.001 0.000 0.306 119 V C 0.083 176.164 176.094 -0.021 0.000 1.045 119 V CA -0.775 61.542 62.300 0.027 0.000 0.905 119 V CB 2.156 33.979 31.823 -0.001 0.000 0.997 119 V HN 0.615 nan 8.190 nan 0.000 0.436 120 M N 6.491 126.012 119.600 -0.132 0.000 2.271 120 M HA 0.608 5.088 4.480 0.001 0.000 0.285 120 M C -1.593 174.527 176.300 -0.299 0.000 1.059 120 M CA -0.506 54.587 55.300 -0.345 0.000 0.940 120 M CB 1.846 34.092 32.600 -0.590 0.000 1.636 120 M HN 0.811 nan 8.290 nan 0.000 0.460 121 I N 2.391 122.795 120.570 -0.277 0.000 2.562 121 I HA 0.733 4.904 4.170 0.001 0.000 0.301 121 I C -0.954 175.109 176.117 -0.089 0.000 1.003 121 I CA -0.443 60.750 61.300 -0.179 0.000 1.127 121 I CB 2.057 39.976 38.000 -0.135 0.000 1.304 121 I HN 0.914 nan 8.210 nan 0.000 0.446 122 H N 2.816 121.818 119.070 -0.114 0.000 2.918 122 H HA 0.462 5.019 4.556 0.001 0.000 0.303 122 H C -1.735 173.548 175.328 -0.075 0.000 1.380 122 H CA -1.163 54.825 56.048 -0.100 0.000 1.134 122 H CB 1.440 31.133 29.762 -0.115 0.000 1.842 122 H HN 0.788 nan 8.280 nan 0.000 0.533 123 Q N 0.390 120.168 119.800 -0.036 0.000 2.193 123 Q HA 0.535 4.876 4.340 0.001 0.000 0.246 123 Q C -2.747 173.101 176.000 -0.253 0.000 0.959 123 Q CA -2.039 53.706 55.803 -0.098 0.000 0.904 123 Q CB 1.322 29.997 28.738 -0.105 0.000 1.238 123 Q HN 0.330 nan 8.270 nan 0.000 0.469 124 P HA 0.022 nan 4.420 nan 0.000 0.267 124 P C -1.075 176.127 177.300 -0.163 0.000 1.200 124 P CA 0.266 63.293 63.100 -0.122 0.000 0.772 124 P CB 0.428 32.080 31.700 -0.081 0.000 0.855 125 L N 1.857 123.006 121.223 -0.123 0.000 2.334 125 L HA 0.847 5.187 4.340 0.001 0.000 0.273 125 L C 0.859 177.706 176.870 -0.038 0.000 1.013 125 L CA -0.203 54.581 54.840 -0.094 0.000 0.816 125 L CB 2.032 44.044 42.059 -0.078 0.000 1.278 125 L HN 0.547 nan 8.230 nan 0.000 0.431 126 G N 0.231 109.018 108.800 -0.022 0.000 2.634 126 G HA2 0.724 4.685 3.960 0.001 0.000 0.309 126 G HA3 0.724 4.685 3.960 0.001 0.000 0.309 126 G C -1.325 173.584 174.900 0.015 0.000 1.299 126 G CA -0.212 44.891 45.100 0.004 0.000 0.798 126 G HN 0.858 nan 8.290 nan 0.000 0.490 127 G N -1.518 107.306 108.800 0.040 0.000 2.174 127 G HA2 0.557 4.517 3.960 0.001 0.000 0.312 127 G HA3 0.557 4.517 3.960 0.001 0.000 0.312 127 G C -2.078 172.876 174.900 0.090 0.000 1.663 127 G CA -0.392 44.736 45.100 0.047 0.000 0.920 127 G HN 1.139 nan 8.290 nan 0.000 0.664 128 Y N 1.273 121.535 120.300 -0.063 0.000 2.602 128 Y HA 0.815 5.366 4.550 0.001 0.000 0.342 128 Y C -0.656 175.196 175.900 -0.080 0.000 1.029 128 Y CA -0.947 57.087 58.100 -0.110 0.000 1.080 128 Y CB 2.314 40.674 38.460 -0.167 0.000 1.284 128 Y HN 0.461 nan 8.280 nan 0.000 0.485 129 Q N 2.020 121.223 119.800 -0.995 0.000 2.305 129 Q HA 0.644 4.984 4.340 0.001 0.000 0.271 129 Q C -0.704 174.710 176.000 -0.977 0.000 1.046 129 Q CA -0.218 55.171 55.803 -0.691 0.000 0.798 129 Q CB 2.112 30.602 28.738 -0.414 0.000 1.286 129 Q HN 1.073 nan 8.270 nan 0.000 0.435 130 G N 1.384 109.927 108.800 -0.429 0.000 2.368 130 G HA2 0.006 3.966 3.960 0.001 0.000 0.269 130 G HA3 0.006 3.966 3.960 0.001 0.000 0.269 130 G C -1.349 173.547 174.900 -0.006 0.000 1.291 130 G CA -0.848 44.131 45.100 -0.203 0.000 0.903 130 G HN 0.397 nan 8.290 nan 0.000 0.483 131 Q N -0.142 119.705 119.800 0.079 0.000 2.354 131 Q HA 0.505 4.846 4.340 0.001 0.000 0.244 131 Q C 1.630 177.696 176.000 0.110 0.000 0.969 131 Q CA 0.078 55.927 55.803 0.078 0.000 0.885 131 Q CB 1.578 30.360 28.738 0.074 0.000 1.241 131 Q HN 0.890 nan 8.270 nan 0.000 0.461 132 A N 1.729 124.592 122.820 0.072 0.000 1.908 132 A HA -0.201 4.120 4.320 0.001 0.000 0.218 132 A C 2.003 179.631 177.584 0.074 0.000 1.181 132 A CA 2.287 54.366 52.037 0.069 0.000 0.627 132 A CB -0.784 18.241 19.000 0.043 0.000 0.818 132 A HN 0.848 nan 8.150 nan 0.000 0.445 133 T N 0.311 114.903 114.554 0.064 0.000 2.720 133 T HA -0.133 4.218 4.350 0.001 0.000 0.268 133 T C 1.430 176.168 174.700 0.062 0.000 1.037 133 T CA 1.557 63.686 62.100 0.049 0.000 1.144 133 T CB -0.385 68.506 68.868 0.039 0.000 0.864 133 T HN 0.511 nan 8.240 nan 0.000 0.444 134 D N 0.917 121.389 120.400 0.120 0.000 2.149 134 D HA 0.067 4.708 4.640 0.001 0.000 0.201 134 D C 2.160 178.566 176.300 0.176 0.000 0.972 134 D CA 0.569 54.668 54.000 0.166 0.000 0.835 134 D CB -0.291 40.696 40.800 0.312 0.000 0.966 134 D HN 0.351 nan 8.370 nan 0.000 0.476 135 I N 1.150 121.876 120.570 0.260 0.000 2.264 135 I HA -0.248 3.922 4.170 0.001 0.000 0.248 135 I C 2.481 178.666 176.117 0.113 0.000 1.111 135 I CA 1.155 62.611 61.300 0.260 0.000 1.382 135 I CB -0.192 37.934 38.000 0.209 0.000 1.060 135 I HN 0.031 nan 8.210 nan 0.000 0.418 136 E N 1.436 121.675 120.200 0.065 0.000 2.072 136 E HA -0.182 4.168 4.350 0.001 0.000 0.190 136 E C 2.328 178.907 176.600 -0.034 0.000 0.982 136 E CA 0.949 57.359 56.400 0.017 0.000 0.803 136 E CB 0.043 29.749 29.700 0.010 0.000 0.755 136 E HN 0.442 nan 8.360 nan 0.000 0.453 137 I N 0.808 121.333 120.570 -0.074 0.000 2.264 137 I HA -0.292 3.878 4.170 0.001 0.000 0.248 137 I C 2.388 178.327 176.117 -0.297 0.000 1.111 137 I CA 1.060 62.249 61.300 -0.184 0.000 1.382 137 I CB -0.365 37.490 38.000 -0.241 0.000 1.060 137 I HN 0.238 nan 8.210 nan 0.000 0.418 138 H N 0.393 119.336 119.070 -0.212 0.000 2.372 138 H HA 0.051 4.608 4.556 0.001 0.000 0.301 138 H C 2.404 177.655 175.328 -0.129 0.000 1.065 138 H CA 1.454 57.355 56.048 -0.244 0.000 1.364 138 H CB -0.072 29.393 29.762 -0.493 0.000 1.406 138 H HN 0.342 nan 8.280 nan 0.000 0.521 139 A N 1.539 124.372 122.820 0.022 0.000 1.902 139 A HA -0.191 4.130 4.320 0.001 0.000 0.217 139 A C 2.487 180.059 177.584 -0.021 0.000 1.181 139 A CA 1.352 53.398 52.037 0.014 0.000 0.623 139 A CB -0.429 18.586 19.000 0.024 0.000 0.818 139 A HN 0.309 nan 8.150 nan 0.000 0.443 140 R N -0.765 119.710 120.500 -0.043 0.000 2.081 140 R HA -0.172 4.168 4.340 0.001 0.000 0.235 140 R C 2.263 178.525 176.300 -0.064 0.000 1.131 140 R CA 1.590 57.658 56.100 -0.052 0.000 0.960 140 R CB -0.261 30.003 30.300 -0.059 0.000 0.856 140 R HN 0.685 nan 8.270 nan 0.000 0.436 141 E N 1.350 121.495 120.200 -0.091 0.000 2.077 141 E HA -0.172 4.178 4.350 0.001 0.000 0.193 141 E C 1.738 178.302 176.600 -0.060 0.000 0.989 141 E CA 1.139 57.485 56.400 -0.091 0.000 0.800 141 E CB -0.255 29.363 29.700 -0.138 0.000 0.746 141 E HN 0.340 nan 8.360 nan 0.000 0.452 142 I N -0.077 120.468 120.570 -0.043 0.000 2.361 142 I HA -0.225 3.946 4.170 0.001 0.000 0.251 142 I C 1.859 177.951 176.117 -0.042 0.000 1.133 142 I CA 0.851 62.130 61.300 -0.035 0.000 1.413 142 I CB 0.039 38.029 38.000 -0.017 0.000 1.073 142 I HN 0.222 nan 8.210 nan 0.000 0.424 143 L N 0.432 121.632 121.223 -0.039 0.000 2.083 143 L HA -0.229 4.112 4.340 0.001 0.000 0.209 143 L C 2.487 179.332 176.870 -0.042 0.000 1.083 143 L CA 1.403 56.220 54.840 -0.038 0.000 0.752 143 L CB -0.565 41.475 42.059 -0.031 0.000 0.899 143 L HN 0.151 nan 8.230 nan 0.000 0.433 144 K N -0.437 119.936 120.400 -0.046 0.000 2.057 144 K HA -0.108 4.213 4.320 0.001 0.000 0.206 144 K C 2.048 178.615 176.600 -0.055 0.000 1.050 144 K CA 1.030 57.289 56.287 -0.047 0.000 0.935 144 K CB -0.176 32.295 32.500 -0.048 0.000 0.715 144 K HN 0.077 nan 8.250 nan 0.000 0.439 145 V N 1.986 121.862 119.914 -0.063 0.000 2.358 145 V HA -0.248 3.872 4.120 0.001 0.000 0.246 145 V C 2.341 178.378 176.094 -0.094 0.000 1.047 145 V CA 1.617 63.868 62.300 -0.081 0.000 1.035 145 V CB -0.378 31.398 31.823 -0.080 0.000 0.658 145 V HN 0.324 nan 8.190 nan 0.000 0.452 146 K N 0.245 120.599 120.400 -0.077 0.000 2.097 146 K HA -0.157 4.163 4.320 0.001 0.000 0.206 146 K C 2.124 178.686 176.600 -0.062 0.000 1.049 146 K CA 1.690 57.933 56.287 -0.074 0.000 0.933 146 K CB -0.514 31.951 32.500 -0.057 0.000 0.717 146 K HN 0.500 nan 8.250 nan 0.000 0.442 147 G N 1.064 109.834 108.800 -0.050 0.000 2.404 147 G HA2 -0.263 3.698 3.960 0.001 0.000 0.215 147 G HA3 -0.263 3.698 3.960 0.001 0.000 0.215 147 G C 1.576 176.453 174.900 -0.039 0.000 1.174 147 G CA 0.636 45.714 45.100 -0.036 0.000 0.780 147 G HN 0.228 nan 8.290 nan 0.000 0.537 148 R N 0.115 120.583 120.500 -0.053 0.000 2.091 148 R HA -0.016 4.324 4.340 0.001 0.000 0.238 148 R C 2.468 178.722 176.300 -0.077 0.000 1.136 148 R CA 1.390 57.457 56.100 -0.055 0.000 0.959 148 R CB -0.618 29.643 30.300 -0.065 0.000 0.856 148 R HN 0.262 nan 8.270 nan 0.000 0.437 149 M N 0.724 120.243 119.600 -0.136 0.000 2.086 149 M HA -0.091 4.390 4.480 0.001 0.000 0.261 149 M C 1.681 177.937 176.300 -0.074 0.000 1.067 149 M CA 1.505 56.667 55.300 -0.228 0.000 1.116 149 M CB -1.295 31.117 32.600 -0.314 0.000 1.348 149 M HN 0.158 nan 8.290 nan 0.000 0.407 150 N N 0.610 119.291 118.700 -0.032 0.000 2.166 150 N HA -0.162 4.579 4.740 0.001 0.000 0.186 150 N C 1.643 177.189 175.510 0.059 0.000 1.019 150 N CA 1.271 54.337 53.050 0.027 0.000 0.856 150 N CB -0.263 38.233 38.487 0.014 0.000 0.993 150 N HN 0.523 nan 8.380 nan 0.000 0.426 151 E N 0.573 120.797 120.200 0.039 0.000 2.072 151 E HA -0.039 4.312 4.350 0.001 0.000 0.191 151 E C 2.089 178.742 176.600 0.089 0.000 0.985 151 E CA 0.512 56.941 56.400 0.047 0.000 0.801 151 E CB -0.041 29.674 29.700 0.025 0.000 0.750 151 E HN 0.275 nan 8.360 nan 0.000 0.452 152 L N 0.294 121.598 121.223 0.134 0.000 2.056 152 L HA -0.139 4.201 4.340 0.001 0.000 0.207 152 L C 2.640 179.734 176.870 0.374 0.000 1.078 152 L CA 0.930 55.925 54.840 0.260 0.000 0.749 152 L CB -0.236 42.014 42.059 0.318 0.000 0.901 152 L HN 0.246 nan 8.230 nan 0.000 0.433 153 M N -0.334 119.504 119.600 0.397 0.000 2.117 153 M HA -0.205 4.275 4.480 0.001 0.000 0.262 153 M C 2.333 178.770 176.300 0.228 0.000 1.065 153 M CA 1.988 57.508 55.300 0.367 0.000 1.114 153 M CB -0.097 32.699 32.600 0.326 0.000 1.361 153 M HN 0.239 nan 8.290 nan 0.000 0.408 154 A N 0.416 123.328 122.820 0.153 0.000 1.883 154 A HA -0.193 4.127 4.320 0.001 0.000 0.217 154 A C 2.031 179.641 177.584 0.043 0.000 1.186 154 A CA 1.837 53.922 52.037 0.080 0.000 0.624 154 A CB -1.154 17.876 19.000 0.050 0.000 0.822 154 A HN 0.609 nan 8.150 nan 0.000 0.444 155 L N -0.697 120.544 121.223 0.030 0.000 2.012 155 L HA -0.211 4.129 4.340 0.001 0.000 0.210 155 L C 2.250 179.043 176.870 -0.128 0.000 1.073 155 L CA 2.716 57.516 54.840 -0.067 0.000 0.748 155 L CB -0.851 41.143 42.059 -0.109 0.000 0.891 155 L HN 0.556 nan 8.230 nan 0.000 0.431 156 H N -1.545 117.548 119.070 0.038 0.000 2.428 156 H HA -0.049 4.507 4.556 0.001 0.000 0.296 156 H C 2.039 177.366 175.328 -0.002 0.000 1.062 156 H CA 1.739 57.790 56.048 0.005 0.000 1.350 156 H CB -0.098 29.651 29.762 -0.022 0.000 1.403 156 H HN 0.557 nan 8.280 nan 0.000 0.533 157 T N -4.036 110.591 114.554 0.122 0.000 3.054 157 T HA 0.171 4.521 4.350 0.001 0.000 0.259 157 T C 1.967 176.658 174.700 -0.016 0.000 1.092 157 T CA 0.568 62.709 62.100 0.069 0.000 1.121 157 T CB 0.087 69.020 68.868 0.108 0.000 0.912 157 T HN 0.509 nan 8.240 nan 0.000 0.489 158 G N 0.921 109.705 108.800 -0.025 0.000 2.179 158 G HA2 -0.235 3.725 3.960 0.001 0.000 0.260 158 G HA3 -0.235 3.725 3.960 0.001 0.000 0.260 158 G C 0.131 174.984 174.900 -0.079 0.000 0.977 158 G CA 0.103 45.171 45.100 -0.053 0.000 0.641 158 G HN 0.607 nan 8.290 nan 0.000 0.533 159 Q N 0.684 120.423 119.800 -0.101 0.000 2.414 159 Q HA 0.547 4.887 4.340 0.001 0.000 0.206 159 Q C 1.076 177.038 176.000 -0.063 0.000 1.058 159 Q CA 0.446 56.169 55.803 -0.133 0.000 1.025 159 Q CB 0.874 29.480 28.738 -0.219 0.000 1.196 159 Q HN 0.813 nan 8.270 nan 0.000 0.586 160 S N -0.530 115.138 115.700 -0.054 0.000 2.617 160 S HA 0.148 4.619 4.470 0.001 0.000 0.269 160 S C 1.000 175.598 174.600 -0.003 0.000 1.292 160 S CA -0.675 57.510 58.200 -0.025 0.000 1.010 160 S CB 0.683 63.869 63.200 -0.023 0.000 0.944 160 S HN 0.592 nan 8.310 nan 0.000 0.536 161 L N 1.116 122.342 121.223 0.004 0.000 2.042 161 L HA -0.021 4.319 4.340 0.001 0.000 0.210 161 L C 2.123 179.005 176.870 0.020 0.000 1.076 161 L CA 2.001 56.851 54.840 0.017 0.000 0.749 161 L CB -1.027 41.038 42.059 0.011 0.000 0.893 161 L HN 0.799 nan 8.230 nan 0.000 0.432 162 E N -0.567 119.640 120.200 0.012 0.000 2.150 162 E HA -0.242 4.108 4.350 0.001 0.000 0.193 162 E C 2.084 178.698 176.600 0.023 0.000 0.985 162 E CA 1.307 57.715 56.400 0.014 0.000 0.814 162 E CB -0.308 29.396 29.700 0.007 0.000 0.752 162 E HN 0.694 nan 8.360 nan 0.000 0.466 163 Q N 0.345 120.158 119.800 0.022 0.000 2.046 163 Q HA -0.106 4.235 4.340 0.001 0.000 0.200 163 Q C 1.858 177.908 176.000 0.084 0.000 0.975 163 Q CA 1.287 57.111 55.803 0.036 0.000 0.836 163 Q CB -0.067 28.669 28.738 -0.003 0.000 0.896 163 Q HN 0.194 nan 8.270 nan 0.000 0.428 164 I N 1.112 121.737 120.570 0.091 0.000 2.286 164 I HA -0.232 3.939 4.170 0.001 0.000 0.248 164 I C 2.051 178.223 176.117 0.091 0.000 1.115 164 I CA 1.590 62.973 61.300 0.138 0.000 1.392 164 I CB -1.277 36.800 38.000 0.129 0.000 1.065 164 I HN 0.424 nan 8.210 nan 0.000 0.418 165 E N 0.557 120.791 120.200 0.057 0.000 2.058 165 E HA -0.218 4.132 4.350 0.001 0.000 0.194 165 E C 2.380 179.000 176.600 0.034 0.000 0.997 165 E CA 1.080 57.500 56.400 0.034 0.000 0.801 165 E CB -0.137 29.575 29.700 0.021 0.000 0.746 165 E HN 0.458 nan 8.360 nan 0.000 0.450 166 R N 0.710 121.235 120.500 0.042 0.000 2.070 166 R HA -0.135 4.206 4.340 0.001 0.000 0.233 166 R C 1.966 178.295 176.300 0.048 0.000 1.137 166 R CA 1.569 57.693 56.100 0.040 0.000 0.945 166 R CB -0.174 30.153 30.300 0.044 0.000 0.845 166 R HN 0.114 nan 8.270 nan 0.000 0.430 167 D N -0.541 119.905 120.400 0.076 0.000 2.221 167 D HA -0.110 4.531 4.640 0.001 0.000 0.204 167 D C 1.569 177.892 176.300 0.038 0.000 0.982 167 D CA 1.641 55.690 54.000 0.082 0.000 0.857 167 D CB -0.094 40.814 40.800 0.180 0.000 0.934 167 D HN 0.397 nan 8.370 nan 0.000 0.475 168 T N -2.665 111.911 114.554 0.038 0.000 3.105 168 T HA 0.116 4.467 4.350 0.001 0.000 0.253 168 T C 1.366 176.066 174.700 0.001 0.000 1.047 168 T CA -0.248 61.863 62.100 0.019 0.000 0.944 168 T CB 0.458 69.345 68.868 0.032 0.000 1.016 168 T HN -0.154 nan 8.240 nan 0.000 0.544 169 E N 2.079 122.279 120.200 0.000 0.000 2.110 169 E HA 0.011 4.361 4.350 0.001 0.000 0.193 169 E C 0.730 177.316 176.600 -0.024 0.000 0.988 169 E CA 0.965 57.357 56.400 -0.014 0.000 0.804 169 E CB 0.134 29.830 29.700 -0.006 0.000 0.745 169 E HN 0.665 nan 8.360 nan 0.000 0.458 170 R N 1.011 121.504 120.500 -0.012 0.000 2.744 170 R HA 0.233 4.573 4.340 0.001 0.000 0.279 170 R C -0.831 175.460 176.300 -0.015 0.000 0.977 170 R CA -0.935 55.158 56.100 -0.012 0.000 0.906 170 R CB 1.090 31.392 30.300 0.003 0.000 1.197 170 R HN -0.144 nan 8.270 nan 0.000 0.463 171 D N 1.946 122.335 120.400 -0.018 0.000 2.752 171 D HA -0.114 4.527 4.640 0.001 0.000 0.225 171 D C -0.110 176.109 176.300 -0.135 0.000 1.104 171 D CA 1.008 54.957 54.000 -0.085 0.000 0.832 171 D CB 0.397 41.142 40.800 -0.093 0.000 1.161 171 D HN 0.141 nan 8.370 nan 0.000 0.505 172 R N 2.450 122.814 120.500 -0.227 0.000 2.388 172 R HA 0.347 4.687 4.340 0.001 0.000 0.314 172 R C -1.401 174.718 176.300 -0.301 0.000 0.959 172 R CA -0.593 55.399 56.100 -0.180 0.000 0.851 172 R CB 0.212 30.428 30.300 -0.141 0.000 1.168 172 R HN 0.135 nan 8.270 nan 0.000 0.472 173 F N 5.135 125.062 119.950 -0.038 0.000 2.394 173 F HA 0.469 4.996 4.527 0.001 0.000 0.340 173 F C -0.380 175.391 175.800 -0.048 0.000 1.105 173 F CA -0.443 57.535 58.000 -0.038 0.000 1.124 173 F CB 1.008 39.998 39.000 -0.016 0.000 1.145 173 F HN 0.230 nan 8.300 nan 0.000 0.505 174 L N 2.348 123.646 121.223 0.125 0.000 2.408 174 L HA 0.477 4.818 4.340 0.001 0.000 0.268 174 L C 0.011 176.928 176.870 0.079 0.000 0.986 174 L CA -0.674 54.201 54.840 0.059 0.000 0.820 174 L CB 1.908 43.948 42.059 -0.032 0.000 1.303 174 L HN 0.606 nan 8.230 nan 0.000 0.411 175 S N 1.078 116.819 115.700 0.069 0.000 2.617 175 S HA 0.549 5.020 4.470 0.001 0.000 0.259 175 S C 1.335 175.970 174.600 0.058 0.000 1.301 175 S CA 0.014 58.251 58.200 0.061 0.000 0.984 175 S CB 1.098 64.329 63.200 0.051 0.000 0.954 175 S HN 0.770 nan 8.310 nan 0.000 0.572 176 A N 1.327 124.182 122.820 0.057 0.000 1.902 176 A HA 0.067 4.388 4.320 0.001 0.000 0.217 176 A C -0.091 177.529 177.584 0.059 0.000 1.181 176 A CA 1.335 53.408 52.037 0.060 0.000 0.623 176 A CB -2.026 17.012 19.000 0.064 0.000 0.818 176 A HN 0.791 nan 8.150 nan 0.000 0.443 177 P HA -0.141 nan 4.420 nan 0.000 0.217 177 P C 0.968 178.305 177.300 0.063 0.000 1.150 177 P CA 1.338 64.471 63.100 0.055 0.000 0.832 177 P CB -0.164 31.565 31.700 0.048 0.000 0.787 178 E N 0.238 120.477 120.200 0.065 0.000 2.110 178 E HA -0.118 4.232 4.350 0.001 0.000 0.193 178 E C 2.214 178.876 176.600 0.103 0.000 0.988 178 E CA 1.182 57.631 56.400 0.081 0.000 0.804 178 E CB -0.554 29.186 29.700 0.068 0.000 0.745 178 E HN 0.167 nan 8.360 nan 0.000 0.458 179 A N 0.962 123.829 122.820 0.079 0.000 1.972 179 A HA -0.130 4.190 4.320 0.001 0.000 0.219 179 A C 2.454 180.101 177.584 0.105 0.000 1.169 179 A CA 1.051 53.139 52.037 0.085 0.000 0.635 179 A CB -0.440 18.591 19.000 0.052 0.000 0.810 179 A HN 0.114 nan 8.150 nan 0.000 0.446 180 V N 0.130 120.091 119.914 0.079 0.000 2.379 180 V HA -0.174 3.946 4.120 0.001 0.000 0.245 180 V C 2.430 178.563 176.094 0.065 0.000 1.044 180 V CA 1.870 64.205 62.300 0.058 0.000 1.036 180 V CB -0.648 31.202 31.823 0.046 0.000 0.664 180 V HN 0.560 nan 8.190 nan 0.000 0.453 181 E N -0.602 119.647 120.200 0.082 0.000 2.077 181 E HA -0.246 4.105 4.350 0.001 0.000 0.193 181 E C 2.097 178.748 176.600 0.086 0.000 0.989 181 E CA 1.444 57.888 56.400 0.073 0.000 0.800 181 E CB -0.263 29.486 29.700 0.082 0.000 0.746 181 E HN 0.710 nan 8.360 nan 0.000 0.452 182 Y N 0.626 120.935 120.300 0.014 0.000 2.421 182 Y HA -0.103 4.448 4.550 0.001 0.000 0.292 182 Y C 1.576 177.483 175.900 0.012 0.000 1.136 182 Y CA 1.517 59.627 58.100 0.016 0.000 1.255 182 Y CB 0.119 38.592 38.460 0.021 0.000 0.991 182 Y HN 0.219 nan 8.280 nan 0.000 0.552 183 G N -0.778 108.082 108.800 0.099 0.000 2.157 183 G HA2 -0.292 3.668 3.960 0.001 0.000 0.239 183 G HA3 -0.292 3.668 3.960 0.001 0.000 0.239 183 G C 0.943 175.897 174.900 0.090 0.000 0.982 183 G CA 0.413 45.539 45.100 0.043 0.000 0.650 183 G HN 0.418 nan 8.290 nan 0.000 0.527 184 L N -1.004 120.315 121.223 0.160 0.000 2.072 184 L HA 0.277 4.618 4.340 0.001 0.000 0.205 184 L C 1.358 178.246 176.870 0.029 0.000 1.079 184 L CA 1.162 56.072 54.840 0.118 0.000 0.752 184 L CB -0.072 42.057 42.059 0.115 0.000 0.906 184 L HN 0.231 nan 8.230 nan 0.000 0.436 185 V N -0.866 119.058 119.914 0.017 0.000 2.962 185 V HA 0.148 4.269 4.120 0.001 0.000 0.313 185 V C -0.047 176.010 176.094 -0.062 0.000 1.099 185 V CA -0.649 61.626 62.300 -0.041 0.000 0.971 185 V CB 2.295 34.110 31.823 -0.014 0.000 1.028 185 V HN 0.102 nan 8.190 nan 0.000 0.430 186 D N 1.487 121.794 120.400 -0.154 0.000 2.137 186 D HA 0.047 4.688 4.640 0.001 0.000 0.202 186 D C 0.559 176.801 176.300 -0.095 0.000 0.970 186 D CA 1.216 55.125 54.000 -0.153 0.000 0.837 186 D CB 0.524 41.171 40.800 -0.255 0.000 0.981 186 D HN 0.638 nan 8.370 nan 0.000 0.475 187 S N -0.644 115.001 115.700 -0.091 0.000 2.656 187 S HA 0.557 5.028 4.470 0.001 0.000 0.273 187 S C -0.775 173.917 174.600 0.155 0.000 1.168 187 S CA -0.924 57.309 58.200 0.055 0.000 0.817 187 S CB 1.791 65.062 63.200 0.118 0.000 1.146 187 S HN -0.000 nan 8.310 nan 0.000 0.475 188 I N 1.487 122.153 120.570 0.160 0.000 2.339 188 I HA 0.319 4.489 4.170 0.001 0.000 0.290 188 I C -0.777 175.435 176.117 0.158 0.000 0.994 188 I CA -0.721 60.672 61.300 0.155 0.000 1.191 188 I CB 1.190 39.249 38.000 0.099 0.000 1.343 188 I HN 0.454 nan 8.210 nan 0.000 0.458 189 L N 6.556 127.865 121.223 0.143 0.000 2.367 189 L HA 0.261 4.602 4.340 0.001 0.000 0.275 189 L C 0.742 177.647 176.870 0.058 0.000 1.129 189 L CA 0.367 55.234 54.840 0.045 0.000 0.839 189 L CB 0.922 42.933 42.059 -0.080 0.000 1.133 189 L HN 0.748 nan 8.230 nan 0.000 0.453 190 T N -1.181 113.413 114.554 0.067 0.000 3.254 190 T HA -0.038 4.312 4.350 0.001 0.000 0.267 190 T C 0.611 175.359 174.700 0.079 0.000 0.946 190 T CA -0.228 61.911 62.100 0.066 0.000 0.991 190 T CB -0.156 68.746 68.868 0.056 0.000 1.205 190 T HN 0.652 nan 8.240 nan 0.000 0.494 191 H N 4.306 123.369 119.070 -0.010 0.000 1.798 191 H HA -0.163 4.393 4.556 0.001 0.000 0.300 191 H C 0.591 175.912 175.328 -0.012 0.000 0.686 191 H CA 0.649 56.687 56.048 -0.015 0.000 1.204 191 H CB -0.097 29.645 29.762 -0.033 0.000 1.383 191 H HN 0.423 nan 8.280 nan 0.000 0.311 192 R N 3.712 124.067 120.500 -0.243 0.000 1.371 192 R HA 0.284 4.624 4.340 0.001 0.000 0.100 192 R C 0.660 176.780 176.300 -0.300 0.000 1.357 192 R CA 0.016 55.989 56.100 -0.211 0.000 1.953 192 R CB 0.107 30.349 30.300 -0.097 0.000 0.918 192 R HN 0.688 nan 8.270 nan 0.000 0.642 193 N N 0.000 118.592 118.700 -0.181 0.000 1.763 193 N HA 0.000 4.740 4.740 0.001 0.000 0.220 193 N CA 0.000 52.968 53.050 -0.136 0.000 0.885 193 N CB 0.000 38.382 38.487 -0.175 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667