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 3omu_1_B DATA FIRST_RESID 2 DATA SEQUENCE MTETFAFQAE INQLMSLIIN TFYSNKEIFL RELISNSSDA CDKIRYQSLT DATA SEQUENCE NQSVLGDXXH LRIRVIPDRV NKTLTVEDSG IGMTKADLVN NLGTIARSGT DATA SEQUENCE KSFMEALEAG GDMSMIGQFG VGFYSAYLVA DRVTVVSKNN EDDAYTWESX DATA SEQUENCE XXGTFTVTST PDCDLKRGTR IVLHLKEDQQ EYLEERRLKD LIKKHSXXIG DATA SEQUENCE YDIELM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.348 176.300 0.080 0.000 1.140 2 M CA 0.000 55.326 55.300 0.044 0.000 0.988 2 M CB 0.000 32.636 32.600 0.059 0.000 1.302 3 T N 2.174 116.762 114.554 0.057 0.000 2.823 3 T HA 0.685 5.035 4.350 0.000 0.000 0.279 3 T C -0.903 173.816 174.700 0.032 0.000 0.998 3 T CA -0.482 61.660 62.100 0.069 0.000 0.994 3 T CB 1.441 70.329 68.868 0.034 0.000 0.960 3 T HN 0.735 nan 8.240 nan 0.000 0.448 4 E N 1.789 122.024 120.200 0.058 0.000 2.199 4 E HA 0.593 4.943 4.350 0.000 0.000 0.269 4 E C -0.918 175.547 176.600 -0.225 0.000 0.899 4 E CA -0.656 55.673 56.400 -0.119 0.000 0.772 4 E CB 1.237 30.858 29.700 -0.131 0.000 1.155 4 E HN 0.550 nan 8.360 nan 0.000 0.408 5 T N 3.470 117.740 114.554 -0.474 0.000 2.859 5 T HA 0.523 4.873 4.350 0.000 0.000 0.281 5 T C -0.915 173.289 174.700 -0.828 0.000 1.005 5 T CA -0.338 61.494 62.100 -0.447 0.000 1.025 5 T CB 0.346 69.038 68.868 -0.293 0.000 0.977 5 T HN 0.270 nan 8.240 nan 0.000 0.458 6 F N 0.504 120.041 119.950 -0.688 0.000 2.603 6 F HA 0.684 5.212 4.527 0.001 0.000 0.317 6 F C 0.179 175.484 175.800 -0.824 0.000 1.066 6 F CA -1.382 56.124 58.000 -0.822 0.000 0.941 6 F CB 1.564 39.810 39.000 -1.257 0.000 1.291 6 F HN 0.605 nan 8.300 nan 0.000 0.472 7 A N 1.723 124.377 122.820 -0.277 0.000 2.290 7 A HA 0.673 4.993 4.320 0.000 0.000 0.310 7 A C -1.044 176.550 177.584 0.017 0.000 1.202 7 A CA -0.412 51.541 52.037 -0.140 0.000 0.837 7 A CB 0.020 19.000 19.000 -0.033 0.000 1.139 7 A HN 0.508 nan 8.150 nan 0.000 0.509 8 F N 1.370 121.442 119.950 0.203 0.000 2.506 8 F HA 0.187 4.713 4.527 -0.001 0.000 0.351 8 F C 1.282 177.164 175.800 0.136 0.000 1.136 8 F CA 0.543 58.698 58.000 0.257 0.000 1.298 8 F CB 0.597 39.732 39.000 0.225 0.000 1.145 8 F HN 0.506 nan 8.300 nan 0.000 0.593 9 Q N 1.473 121.476 119.800 0.338 0.000 2.318 9 Q HA 0.374 4.714 4.340 0.000 0.000 0.222 9 Q C 1.221 177.296 176.000 0.125 0.000 1.003 9 Q CA 0.121 56.032 55.803 0.180 0.000 0.936 9 Q CB 0.723 29.543 28.738 0.137 0.000 1.204 9 Q HN 0.770 nan 8.270 nan 0.000 0.524 10 A N 1.403 124.265 122.820 0.070 0.000 1.948 10 A HA -0.260 4.060 4.320 0.000 0.000 0.220 10 A C 1.732 179.311 177.584 -0.009 0.000 1.177 10 A CA 2.164 54.220 52.037 0.031 0.000 0.636 10 A CB -0.268 18.742 19.000 0.017 0.000 0.815 10 A HN 0.750 nan 8.150 nan 0.000 0.449 11 E N -0.090 120.102 120.200 -0.013 0.000 2.152 11 E HA -0.082 4.268 4.350 0.000 0.000 0.192 11 E C 1.870 178.397 176.600 -0.122 0.000 0.983 11 E CA 1.028 57.395 56.400 -0.055 0.000 0.818 11 E CB -0.175 29.504 29.700 -0.036 0.000 0.758 11 E HN 0.658 nan 8.360 nan 0.000 0.467 12 I N 1.128 121.610 120.570 -0.148 0.000 2.252 12 I HA -0.200 3.970 4.170 0.000 0.000 0.245 12 I C 1.645 177.510 176.117 -0.420 0.000 1.102 12 I CA 0.926 62.005 61.300 -0.368 0.000 1.385 12 I CB -1.046 36.692 38.000 -0.436 0.000 1.064 12 I HN 0.133 nan 8.210 nan 0.000 0.414 13 N N 1.463 120.007 118.700 -0.259 0.000 2.036 13 N HA -0.236 4.504 4.740 0.000 0.000 0.195 13 N C 1.899 177.307 175.510 -0.170 0.000 1.037 13 N CA 1.560 54.496 53.050 -0.191 0.000 0.855 13 N CB -0.427 38.033 38.487 -0.044 0.000 1.033 13 N HN 0.514 nan 8.380 nan 0.000 0.423 14 Q N 0.033 119.753 119.800 -0.133 0.000 2.084 14 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 14 Q C 2.096 178.013 176.000 -0.139 0.000 0.978 14 Q CA 0.878 56.612 55.803 -0.115 0.000 0.844 14 Q CB -0.191 28.489 28.738 -0.096 0.000 0.898 14 Q HN 0.214 nan 8.270 nan 0.000 0.426 15 L N 0.231 121.349 121.223 -0.175 0.000 2.046 15 L HA -0.165 4.175 4.340 0.000 0.000 0.208 15 L C 2.082 178.851 176.870 -0.169 0.000 1.077 15 L CA 1.749 56.492 54.840 -0.162 0.000 0.747 15 L CB -0.265 41.689 42.059 -0.175 0.000 0.896 15 L HN 0.249 nan 8.230 nan 0.000 0.432 16 M N -1.601 117.839 119.600 -0.267 0.000 2.117 16 M HA -0.196 4.284 4.480 0.000 0.000 0.262 16 M C 2.275 178.476 176.300 -0.164 0.000 1.065 16 M CA 1.781 56.913 55.300 -0.279 0.000 1.114 16 M CB -0.355 31.980 32.600 -0.442 0.000 1.361 16 M HN 0.213 nan 8.290 nan 0.000 0.408 17 S N 0.911 116.530 115.700 -0.134 0.000 2.370 17 S HA -0.153 4.318 4.470 0.000 0.000 0.226 17 S C 1.757 176.323 174.600 -0.057 0.000 1.033 17 S CA 1.224 59.377 58.200 -0.079 0.000 1.011 17 S CB -0.379 62.780 63.200 -0.068 0.000 0.852 17 S HN 0.281 nan 8.310 nan 0.000 0.457 18 L N 1.552 122.733 121.223 -0.070 0.000 1.976 18 L HA -0.009 4.331 4.340 0.000 0.000 0.209 18 L C 2.056 178.913 176.870 -0.021 0.000 1.071 18 L CA 1.591 56.399 54.840 -0.054 0.000 0.746 18 L CB -0.498 41.510 42.059 -0.085 0.000 0.890 18 L HN 0.284 nan 8.230 nan 0.000 0.432 19 I N -1.004 119.560 120.570 -0.011 0.000 2.264 19 I HA -0.326 3.844 4.170 0.000 0.000 0.248 19 I C 2.760 178.908 176.117 0.053 0.000 1.111 19 I CA 1.475 62.797 61.300 0.038 0.000 1.382 19 I CB -0.560 37.483 38.000 0.073 0.000 1.060 19 I HN 0.391 nan 8.210 nan 0.000 0.418 20 I N 1.194 121.780 120.570 0.027 0.000 2.163 20 I HA -0.186 3.984 4.170 0.000 0.000 0.240 20 I C 1.648 177.788 176.117 0.038 0.000 1.081 20 I CA 2.229 63.554 61.300 0.042 0.000 1.353 20 I CB -1.148 36.863 38.000 0.019 0.000 1.054 20 I HN 0.437 nan 8.210 nan 0.000 0.407 21 N N 0.988 119.701 118.700 0.021 0.000 2.389 21 N HA 0.295 5.035 4.740 0.000 0.000 0.260 21 N C 0.333 175.858 175.510 0.024 0.000 1.191 21 N CA 0.738 53.801 53.050 0.022 0.000 0.885 21 N CB -0.191 38.302 38.487 0.011 0.000 1.162 21 N HN 0.732 nan 8.380 nan 0.000 0.512 22 T N -0.864 113.712 114.554 0.038 0.000 2.867 22 T HA 0.548 4.898 4.350 0.000 0.000 0.282 22 T C -0.187 174.563 174.700 0.083 0.000 1.000 22 T CA -0.770 61.361 62.100 0.051 0.000 1.042 22 T CB 0.330 69.228 68.868 0.050 0.000 0.973 22 T HN 0.216 nan 8.240 nan 0.000 0.465 23 F N 2.379 122.379 119.950 0.083 0.000 2.444 23 F HA 0.632 5.159 4.527 0.000 0.000 0.360 23 F C -0.525 175.379 175.800 0.173 0.000 1.106 23 F CA -0.912 57.146 58.000 0.096 0.000 1.170 23 F CB -0.619 38.415 39.000 0.057 0.000 1.113 23 F HN 0.840 nan 8.300 nan 0.000 0.521 24 Y N 3.052 123.377 120.300 0.042 0.000 2.470 24 Y HA 0.408 4.958 4.550 0.001 0.000 0.341 24 Y C 1.017 176.954 175.900 0.062 0.000 1.021 24 Y CA -0.668 57.464 58.100 0.053 0.000 1.025 24 Y CB 2.613 41.112 38.460 0.066 0.000 1.266 24 Y HN 0.676 nan 8.280 nan 0.000 0.448 25 S N 2.003 117.321 115.700 -0.635 0.000 2.470 25 S HA 0.052 4.522 4.470 0.000 0.000 0.222 25 S C 0.515 174.955 174.600 -0.266 0.000 1.024 25 S CA 0.379 58.377 58.200 -0.336 0.000 0.931 25 S CB -0.150 62.894 63.200 -0.260 0.000 0.791 25 S HN 0.742 nan 8.310 nan 0.000 0.513 26 N N 1.224 119.628 118.700 -0.494 0.000 3.271 26 N HA 0.256 4.996 4.740 0.000 0.000 0.303 26 N C 0.442 176.121 175.510 0.282 0.000 1.415 26 N CA -0.195 52.831 53.050 -0.040 0.000 1.159 26 N CB 0.110 38.598 38.487 0.001 0.000 1.432 26 N HN 0.311 nan 8.380 nan 0.000 0.521 27 K N 0.390 120.950 120.400 0.267 0.000 2.283 27 K HA -0.141 4.179 4.320 0.000 0.000 0.202 27 K C 1.591 178.371 176.600 0.299 0.000 1.048 27 K CA 0.830 57.299 56.287 0.304 0.000 0.948 27 K CB 0.158 32.794 32.500 0.228 0.000 0.742 27 K HN 0.561 nan 8.250 nan 0.000 0.458 28 E N 1.618 121.996 120.200 0.296 0.000 2.401 28 E HA -0.198 4.152 4.350 0.000 0.000 0.199 28 E C 1.684 178.316 176.600 0.052 0.000 1.023 28 E CA 0.949 57.481 56.400 0.220 0.000 0.859 28 E CB -0.680 29.188 29.700 0.281 0.000 0.780 28 E HN 0.532 nan 8.360 nan 0.000 0.523 29 I N -0.415 120.235 120.570 0.134 0.000 2.567 29 I HA -0.178 3.992 4.170 0.000 0.000 0.257 29 I C 2.491 178.567 176.117 -0.068 0.000 1.184 29 I CA 0.940 62.265 61.300 0.041 0.000 1.451 29 I CB -0.921 37.145 38.000 0.110 0.000 1.089 29 I HN 0.104 nan 8.210 nan 0.000 0.441 30 F N 1.295 121.176 119.950 -0.116 0.000 2.120 30 F HA -0.197 4.330 4.527 -0.000 0.000 0.300 30 F C 2.022 177.722 175.800 -0.165 0.000 1.095 30 F CA 1.408 59.308 58.000 -0.167 0.000 1.249 30 F CB -0.990 37.874 39.000 -0.226 0.000 0.995 30 F HN 0.127 nan 8.300 nan 0.000 0.480 31 L N 1.352 121.687 121.223 -1.480 0.000 2.056 31 L HA -0.059 4.282 4.340 0.000 0.000 0.207 31 L C 2.862 179.435 176.870 -0.494 0.000 1.078 31 L CA 1.892 56.042 54.840 -1.149 0.000 0.749 31 L CB -1.002 40.376 42.059 -1.134 0.000 0.901 31 L HN 0.338 nan 8.230 nan 0.000 0.433 32 R N -0.645 119.624 120.500 -0.386 0.000 2.091 32 R HA -0.188 4.152 4.340 0.000 0.000 0.238 32 R C 1.932 178.069 176.300 -0.271 0.000 1.136 32 R CA 1.733 57.639 56.100 -0.323 0.000 0.959 32 R CB -0.273 29.813 30.300 -0.357 0.000 0.856 32 R HN 0.392 nan 8.270 nan 0.000 0.437 33 E N 0.886 120.953 120.200 -0.221 0.000 2.072 33 E HA -0.155 4.195 4.350 0.000 0.000 0.191 33 E C 2.191 178.717 176.600 -0.124 0.000 0.985 33 E CA 1.156 57.465 56.400 -0.151 0.000 0.801 33 E CB -0.224 29.411 29.700 -0.108 0.000 0.750 33 E HN 0.449 nan 8.360 nan 0.000 0.452 34 L N 0.297 121.439 121.223 -0.134 0.000 2.109 34 L HA -0.061 4.279 4.340 0.000 0.000 0.207 34 L C 2.558 179.369 176.870 -0.097 0.000 1.086 34 L CA 0.636 55.423 54.840 -0.088 0.000 0.760 34 L CB -0.320 41.697 42.059 -0.070 0.000 0.910 34 L HN 0.050 nan 8.230 nan 0.000 0.437 35 I N -0.935 119.556 120.570 -0.133 0.000 2.252 35 I HA -0.277 3.893 4.170 0.000 0.000 0.245 35 I C 2.824 178.886 176.117 -0.091 0.000 1.102 35 I CA 1.004 62.240 61.300 -0.107 0.000 1.385 35 I CB -0.139 37.794 38.000 -0.112 0.000 1.064 35 I HN 0.193 nan 8.210 nan 0.000 0.414 36 S N 1.013 116.643 115.700 -0.115 0.000 2.359 36 S HA -0.230 4.240 4.470 0.000 0.000 0.223 36 S C 1.861 176.416 174.600 -0.075 0.000 1.039 36 S CA 1.962 60.104 58.200 -0.096 0.000 1.042 36 S CB -0.286 62.843 63.200 -0.119 0.000 0.915 36 S HN 0.412 nan 8.310 nan 0.000 0.439 37 N N 1.181 119.834 118.700 -0.078 0.000 2.104 37 N HA -0.036 4.704 4.740 0.000 0.000 0.190 37 N C 1.932 177.387 175.510 -0.091 0.000 1.024 37 N CA 1.479 54.484 53.050 -0.076 0.000 0.853 37 N CB -0.837 37.614 38.487 -0.061 0.000 1.008 37 N HN 0.329 nan 8.380 nan 0.000 0.424 38 S N -0.174 115.473 115.700 -0.089 0.000 2.382 38 S HA -0.111 4.359 4.470 0.000 0.000 0.228 38 S C 2.082 176.599 174.600 -0.138 0.000 1.027 38 S CA 1.149 59.283 58.200 -0.110 0.000 0.991 38 S CB -0.331 62.814 63.200 -0.092 0.000 0.823 38 S HN 0.422 nan 8.310 nan 0.000 0.469 39 S N 1.501 117.154 115.700 -0.079 0.000 2.355 39 S HA -0.156 4.314 4.470 0.000 0.000 0.222 39 S C 1.488 176.052 174.600 -0.060 0.000 1.031 39 S CA 1.412 59.606 58.200 -0.010 0.000 0.993 39 S CB -0.584 62.668 63.200 0.086 0.000 0.859 39 S HN 0.366 nan 8.310 nan 0.000 0.453 40 D N 1.527 121.890 120.400 -0.063 0.000 2.158 40 D HA -0.049 4.591 4.640 0.000 0.000 0.197 40 D C 2.144 178.351 176.300 -0.154 0.000 0.995 40 D CA 1.394 55.345 54.000 -0.082 0.000 0.846 40 D CB -0.621 40.140 40.800 -0.064 0.000 0.941 40 D HN 0.507 nan 8.370 nan 0.000 0.456 41 A N 0.013 122.727 122.820 -0.176 0.000 1.930 41 A HA -0.154 4.166 4.320 0.000 0.000 0.217 41 A C 2.494 179.905 177.584 -0.287 0.000 1.175 41 A CA 1.108 53.025 52.037 -0.200 0.000 0.627 41 A CB -0.824 18.073 19.000 -0.172 0.000 0.815 41 A HN 0.350 nan 8.150 nan 0.000 0.443 42 C N -0.360 118.687 119.300 -0.422 0.000 2.432 42 C HA -0.104 4.356 4.460 0.000 0.000 0.277 42 C C 2.372 177.012 174.990 -0.583 0.000 1.249 42 C CA 0.989 59.591 59.018 -0.693 0.000 1.725 42 C CB -1.180 25.694 27.740 -1.443 0.000 2.028 42 C HN 0.610 nan 8.230 nan 0.000 0.477 43 D N 0.940 121.089 120.400 -0.418 0.000 2.126 43 D HA -0.169 4.471 4.640 0.000 0.000 0.190 43 D C 2.103 177.924 176.300 -0.799 0.000 1.001 43 D CA 1.438 55.166 54.000 -0.455 0.000 0.841 43 D CB -0.445 40.124 40.800 -0.385 0.000 0.949 43 D HN 0.552 nan 8.370 nan 0.000 0.446 44 K N -0.175 119.915 120.400 -0.518 0.000 2.032 44 K HA -0.142 4.178 4.320 0.000 0.000 0.209 44 K C 2.157 178.639 176.600 -0.197 0.000 1.048 44 K CA 0.706 56.800 56.287 -0.323 0.000 0.927 44 K CB -0.198 32.215 32.500 -0.144 0.000 0.712 44 K HN 0.097 nan 8.250 nan 0.000 0.441 45 I N 1.146 121.600 120.570 -0.194 0.000 2.761 45 I HA -0.134 4.036 4.170 0.000 0.000 0.261 45 I C 2.228 178.294 176.117 -0.085 0.000 1.198 45 I CA 0.915 62.147 61.300 -0.113 0.000 1.482 45 I CB -0.104 37.827 38.000 -0.116 0.000 1.100 45 I HN 0.029 nan 8.210 nan 0.000 0.445 46 R N -0.823 119.591 120.500 -0.143 0.000 2.075 46 R HA -0.193 4.147 4.340 0.000 0.000 0.232 46 R C 2.203 178.544 176.300 0.069 0.000 1.126 46 R CA 1.551 57.624 56.100 -0.045 0.000 0.963 46 R CB -0.367 29.913 30.300 -0.033 0.000 0.858 46 R HN 0.275 nan 8.270 nan 0.000 0.435 47 Y N 1.211 121.522 120.300 0.018 0.000 2.151 47 Y HA -0.242 4.309 4.550 0.001 0.000 0.284 47 Y C 2.355 178.258 175.900 0.006 0.000 1.166 47 Y CA 1.215 59.323 58.100 0.013 0.000 1.163 47 Y CB -0.837 37.627 38.460 0.006 0.000 0.974 47 Y HN 0.214 nan 8.280 nan 0.000 0.511 48 Q N -0.458 119.435 119.800 0.155 0.000 2.124 48 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 48 Q C 2.412 178.448 176.000 0.060 0.000 0.977 48 Q CA 1.859 57.712 55.803 0.083 0.000 0.850 48 Q CB -0.333 28.432 28.738 0.045 0.000 0.901 48 Q HN 0.590 nan 8.270 nan 0.000 0.429 49 S N 0.381 116.114 115.700 0.055 0.000 2.447 49 S HA -0.063 4.408 4.470 0.000 0.000 0.233 49 S C 1.895 176.524 174.600 0.048 0.000 1.006 49 S CA 0.563 58.788 58.200 0.042 0.000 0.957 49 S CB -0.319 62.902 63.200 0.035 0.000 0.773 49 S HN 0.280 nan 8.310 nan 0.000 0.507 50 L N 1.045 122.307 121.223 0.065 0.000 2.156 50 L HA -0.027 4.314 4.340 0.000 0.000 0.208 50 L C 2.850 179.743 176.870 0.039 0.000 1.095 50 L CA 1.377 56.251 54.840 0.056 0.000 0.770 50 L CB -1.149 40.953 42.059 0.070 0.000 0.914 50 L HN 0.354 nan 8.230 nan 0.000 0.439 51 T N -1.170 113.407 114.554 0.039 0.000 2.735 51 T HA -0.038 4.312 4.350 0.000 0.000 0.256 51 T C 0.790 175.504 174.700 0.023 0.000 1.042 51 T CA 0.953 63.069 62.100 0.027 0.000 1.147 51 T CB -0.079 68.804 68.868 0.026 0.000 0.865 51 T HN 0.061 nan 8.240 nan 0.000 0.421 52 N N 0.877 119.592 118.700 0.026 0.000 2.623 52 N HA 0.248 4.988 4.740 0.000 0.000 0.256 52 N C 0.659 176.182 175.510 0.021 0.000 1.045 52 N CA -0.163 52.899 53.050 0.020 0.000 0.863 52 N CB 1.563 40.060 38.487 0.018 0.000 1.182 52 N HN 0.047 nan 8.380 nan 0.000 0.523 53 Q N 1.640 121.452 119.800 0.020 0.000 2.077 53 Q HA -0.199 4.141 4.340 0.000 0.000 0.206 53 Q C 1.836 177.845 176.000 0.016 0.000 0.989 53 Q CA 2.567 58.382 55.803 0.020 0.000 0.853 53 Q CB -0.591 28.158 28.738 0.018 0.000 0.907 53 Q HN 0.774 nan 8.270 nan 0.000 0.418 54 S N -0.399 115.309 115.700 0.013 0.000 2.420 54 S HA -0.144 4.326 4.470 0.000 0.000 0.237 54 S C 1.889 176.495 174.600 0.009 0.000 1.023 54 S CA 1.414 59.620 58.200 0.011 0.000 0.991 54 S CB -1.051 62.155 63.200 0.010 0.000 0.792 54 S HN 0.465 nan 8.310 nan 0.000 0.488 55 V N 1.365 121.285 119.914 0.010 0.000 2.794 55 V HA -0.087 4.033 4.120 0.000 0.000 0.260 55 V C 1.988 178.083 176.094 0.001 0.000 1.103 55 V CA 1.590 63.894 62.300 0.006 0.000 1.125 55 V CB -0.652 31.176 31.823 0.008 0.000 0.702 55 V HN 0.621 nan 8.190 nan 0.000 0.494 56 L N -0.856 120.370 121.223 0.004 0.000 2.341 56 L HA 0.292 4.633 4.340 0.000 0.000 0.214 56 L C 1.920 178.792 176.870 0.004 0.000 1.115 56 L CA 0.670 55.510 54.840 0.001 0.000 0.820 56 L CB -0.928 41.137 42.059 0.010 0.000 0.944 56 L HN 0.499 nan 8.230 nan 0.000 0.452 57 G N 0.618 109.422 108.800 0.006 0.000 2.634 57 G HA2 -0.454 3.506 3.960 0.000 0.000 0.318 57 G HA3 -0.454 3.506 3.960 0.000 0.000 0.318 57 G C -0.003 174.903 174.900 0.010 0.000 1.207 57 G CA 0.486 45.590 45.100 0.007 0.000 0.987 57 G HN 0.448 nan 8.290 nan 0.000 0.547 62 L N 5.747 126.910 121.223 -0.100 0.000 2.315 62 L HA 0.497 4.837 4.340 0.000 0.000 0.283 62 L C 0.178 176.852 176.870 -0.328 0.000 1.089 62 L CA -0.216 54.492 54.840 -0.219 0.000 0.833 62 L CB 0.194 42.129 42.059 -0.207 0.000 1.170 62 L HN 0.626 nan 8.230 nan 0.000 0.442 63 R N 3.402 123.696 120.500 -0.343 0.000 2.680 63 R HA 0.760 5.100 4.340 0.000 0.000 0.269 63 R C -1.535 174.660 176.300 -0.176 0.000 1.026 63 R CA -0.777 55.137 56.100 -0.310 0.000 0.889 63 R CB 1.418 31.392 30.300 -0.544 0.000 1.241 63 R HN 0.376 nan 8.270 nan 0.000 0.463 64 I N 1.518 122.025 120.570 -0.105 0.000 2.433 64 I HA 0.535 4.705 4.170 0.000 0.000 0.292 64 I C -0.294 175.798 176.117 -0.041 0.000 1.001 64 I CA -0.991 60.268 61.300 -0.069 0.000 1.119 64 I CB 2.111 40.082 38.000 -0.047 0.000 1.289 64 I HN 0.448 nan 8.210 nan 0.000 0.438 65 R N 4.644 125.125 120.500 -0.032 0.000 2.534 65 R HA 0.650 4.990 4.340 0.000 0.000 0.301 65 R C -1.320 174.978 176.300 -0.004 0.000 0.961 65 R CA -0.773 55.321 56.100 -0.011 0.000 0.871 65 R CB 2.724 33.022 30.300 -0.004 0.000 1.170 65 R HN 0.340 nan 8.270 nan 0.000 0.446 66 V N 5.654 125.572 119.914 0.005 0.000 2.313 66 V HA 0.382 4.502 4.120 0.000 0.000 0.278 66 V C -0.195 175.916 176.094 0.027 0.000 1.017 66 V CA -0.529 61.780 62.300 0.015 0.000 0.823 66 V CB 1.120 32.951 31.823 0.013 0.000 1.010 66 V HN 0.624 nan 8.190 nan 0.000 0.443 67 I N 7.934 128.523 120.570 0.031 0.000 2.388 67 I HA 0.369 4.539 4.170 0.000 0.000 0.281 67 I C -2.399 173.744 176.117 0.043 0.000 1.046 67 I CA -1.788 59.532 61.300 0.033 0.000 1.187 67 I CB 1.939 39.955 38.000 0.026 0.000 1.351 67 I HN 0.405 nan 8.210 nan 0.000 0.472 68 P HA 0.218 nan 4.420 nan 0.000 0.293 68 P C -1.077 176.248 177.300 0.041 0.000 1.300 68 P CA -0.256 62.877 63.100 0.056 0.000 0.792 68 P CB 1.467 33.207 31.700 0.067 0.000 0.925 69 D N 2.388 122.811 120.400 0.038 0.000 2.373 69 D HA 0.381 5.022 4.640 0.000 0.000 0.227 69 D C 1.572 177.889 176.300 0.028 0.000 1.091 69 D CA -0.280 53.737 54.000 0.030 0.000 0.840 69 D CB 0.917 41.733 40.800 0.026 0.000 1.060 69 D HN 0.162 nan 8.370 nan 0.000 0.502 70 R N 2.968 123.482 120.500 0.024 0.000 2.062 70 R HA -0.004 4.336 4.340 0.000 0.000 0.231 70 R C 2.353 178.663 176.300 0.017 0.000 1.136 70 R CA 2.004 58.117 56.100 0.020 0.000 0.948 70 R CB -1.845 28.465 30.300 0.017 0.000 0.845 70 R HN 0.496 nan 8.270 nan 0.000 0.430 71 V N 0.970 120.894 119.914 0.016 0.000 2.287 71 V HA -0.224 3.896 4.120 0.000 0.000 0.248 71 V C 1.956 178.059 176.094 0.015 0.000 1.053 71 V CA 2.598 64.906 62.300 0.014 0.000 1.027 71 V CB -0.600 31.230 31.823 0.013 0.000 0.646 71 V HN 0.694 nan 8.190 nan 0.000 0.447 72 N N -0.060 118.650 118.700 0.017 0.000 2.336 72 N HA 0.153 4.893 4.740 0.000 0.000 0.189 72 N C 0.781 176.302 175.510 0.018 0.000 1.113 72 N CA 0.750 53.810 53.050 0.017 0.000 0.858 72 N CB 0.083 38.581 38.487 0.018 0.000 0.970 72 N HN 0.691 nan 8.380 nan 0.000 0.471 73 K N 0.624 121.036 120.400 0.019 0.000 3.150 73 K HA -0.157 4.163 4.320 0.000 0.000 0.267 73 K C -0.128 176.484 176.600 0.020 0.000 1.028 73 K CA 1.411 57.710 56.287 0.020 0.000 0.753 73 K CB -3.030 29.480 32.500 0.016 0.000 1.288 73 K HN 0.509 nan 8.250 nan 0.000 0.473 74 T N -2.473 112.095 114.554 0.024 0.000 2.887 74 T HA 0.783 5.133 4.350 0.000 0.000 0.288 74 T C -0.401 174.321 174.700 0.037 0.000 1.021 74 T CA -0.547 61.566 62.100 0.022 0.000 1.000 74 T CB 1.875 70.756 68.868 0.022 0.000 1.034 74 T HN 1.391 nan 8.240 nan 0.000 0.467 75 L N 2.177 123.423 121.223 0.039 0.000 2.333 75 L HA 0.716 5.056 4.340 0.000 0.000 0.280 75 L C -0.514 176.390 176.870 0.057 0.000 1.004 75 L CA -0.019 54.862 54.840 0.069 0.000 0.820 75 L CB 1.928 44.061 42.059 0.122 0.000 1.247 75 L HN 0.946 nan 8.230 nan 0.000 0.416 76 T N 4.445 119.032 114.554 0.054 0.000 2.807 76 T HA 0.637 4.987 4.350 0.000 0.000 0.279 76 T C -0.851 173.871 174.700 0.035 0.000 0.993 76 T CA -0.377 61.747 62.100 0.040 0.000 0.970 76 T CB 1.543 70.430 68.868 0.032 0.000 0.950 76 T HN 0.348 nan 8.240 nan 0.000 0.441 77 V N 3.625 123.554 119.914 0.026 0.000 2.409 77 V HA 0.538 4.658 4.120 0.000 0.000 0.291 77 V C -0.072 176.019 176.094 -0.004 0.000 1.020 77 V CA -0.657 61.647 62.300 0.006 0.000 0.848 77 V CB 1.469 33.289 31.823 -0.004 0.000 0.990 77 V HN 0.886 nan 8.190 nan 0.000 0.430 78 E N 3.741 123.932 120.200 -0.015 0.000 2.272 78 E HA 0.612 4.962 4.350 0.000 0.000 0.269 78 E C -1.707 174.866 176.600 -0.046 0.000 0.877 78 E CA -0.616 55.770 56.400 -0.023 0.000 0.755 78 E CB 2.427 32.121 29.700 -0.010 0.000 1.192 78 E HN 0.922 nan 8.360 nan 0.000 0.422 79 D N 0.605 120.968 120.400 -0.062 0.000 2.531 79 D HA 0.271 4.911 4.640 0.000 0.000 0.244 79 D C -0.559 175.682 176.300 -0.099 0.000 1.090 79 D CA -0.747 53.196 54.000 -0.096 0.000 0.989 79 D CB 1.606 42.331 40.800 -0.125 0.000 1.433 79 D HN 0.196 nan 8.370 nan 0.000 0.492 80 S N -0.820 114.801 115.700 -0.131 0.000 2.506 80 S HA 0.480 4.951 4.470 0.000 0.000 0.245 80 S C 0.888 175.393 174.600 -0.158 0.000 1.088 80 S CA -0.570 57.558 58.200 -0.119 0.000 1.099 80 S CB -0.340 62.795 63.200 -0.109 0.000 0.805 80 S HN 0.685 nan 8.310 nan 0.000 0.461 81 G N 1.213 109.906 108.800 -0.178 0.000 2.525 81 G HA2 0.385 4.345 3.960 0.000 0.000 0.276 81 G HA3 0.385 4.345 3.960 0.000 0.000 0.276 81 G C 0.740 175.552 174.900 -0.147 0.000 1.388 81 G CA -0.532 44.444 45.100 -0.205 0.000 1.050 81 G HN 0.426 nan 8.290 nan 0.000 0.520 82 I N -0.210 120.274 120.570 -0.143 0.000 2.493 82 I HA 0.141 4.311 4.170 0.000 0.000 0.254 82 I C 1.486 177.556 176.117 -0.078 0.000 1.160 82 I CA 1.488 62.727 61.300 -0.102 0.000 1.445 82 I CB -0.528 37.413 38.000 -0.098 0.000 1.086 82 I HN 0.944 nan 8.210 nan 0.000 0.433 83 G N 0.960 109.708 108.800 -0.087 0.000 2.855 83 G HA2 -0.278 3.682 3.960 0.000 0.000 0.352 83 G HA3 -0.278 3.682 3.960 0.000 0.000 0.352 83 G C -0.476 174.381 174.900 -0.070 0.000 1.415 83 G CA -0.206 44.851 45.100 -0.071 0.000 0.871 83 G HN 0.257 nan 8.290 nan 0.000 0.543 84 M N 1.044 120.606 119.600 -0.064 0.000 2.395 84 M HA 0.473 4.953 4.480 0.000 0.000 0.307 84 M C 0.919 177.195 176.300 -0.039 0.000 1.091 84 M CA -0.385 54.870 55.300 -0.075 0.000 0.919 84 M CB 2.443 34.968 32.600 -0.124 0.000 1.662 84 M HN 1.050 nan 8.290 nan 0.000 0.440 85 T N -1.610 112.913 114.554 -0.052 0.000 2.726 85 T HA 0.212 4.562 4.350 0.000 0.000 0.294 85 T C 1.050 175.658 174.700 -0.153 0.000 1.013 85 T CA -0.511 61.555 62.100 -0.057 0.000 0.996 85 T CB 1.109 69.939 68.868 -0.063 0.000 1.016 85 T HN 0.834 nan 8.240 nan 0.000 0.529 86 K N 0.493 120.681 120.400 -0.353 0.000 2.015 86 K HA -0.234 4.086 4.320 0.000 0.000 0.216 86 K C 2.480 178.912 176.600 -0.279 0.000 1.052 86 K CA 1.769 57.723 56.287 -0.555 0.000 0.937 86 K CB -1.040 30.880 32.500 -0.966 0.000 0.719 86 K HN 0.738 nan 8.250 nan 0.000 0.446 87 A N 1.497 124.197 122.820 -0.200 0.000 1.908 87 A HA -0.216 4.104 4.320 0.000 0.000 0.218 87 A C 1.735 179.243 177.584 -0.127 0.000 1.181 87 A CA 2.137 54.097 52.037 -0.129 0.000 0.627 87 A CB -0.656 18.298 19.000 -0.077 0.000 0.818 87 A HN 0.490 nan 8.150 nan 0.000 0.445 88 D N -0.012 120.313 120.400 -0.125 0.000 2.144 88 D HA -0.121 4.519 4.640 0.000 0.000 0.199 88 D C 1.929 178.122 176.300 -0.179 0.000 0.984 88 D CA 1.024 54.947 54.000 -0.128 0.000 0.834 88 D CB -0.342 40.390 40.800 -0.113 0.000 0.955 88 D HN 0.469 nan 8.370 nan 0.000 0.465 89 L N 0.371 121.476 121.223 -0.196 0.000 2.046 89 L HA -0.150 4.191 4.340 0.000 0.000 0.208 89 L C 2.561 179.259 176.870 -0.286 0.000 1.077 89 L CA 0.631 55.315 54.840 -0.260 0.000 0.747 89 L CB -0.259 41.707 42.059 -0.154 0.000 0.896 89 L HN -0.061 nan 8.230 nan 0.000 0.432 90 V N -0.326 119.458 119.914 -0.217 0.000 2.307 90 V HA -0.305 3.815 4.120 0.000 0.000 0.245 90 V C 2.172 178.203 176.094 -0.106 0.000 1.045 90 V CA 2.077 64.265 62.300 -0.186 0.000 1.024 90 V CB -0.720 30.898 31.823 -0.342 0.000 0.651 90 V HN 0.519 nan 8.190 nan 0.000 0.449 91 N N 0.099 118.734 118.700 -0.109 0.000 2.084 91 N HA -0.193 4.547 4.740 0.000 0.000 0.190 91 N C 1.822 177.283 175.510 -0.083 0.000 1.030 91 N CA 1.427 54.438 53.050 -0.066 0.000 0.849 91 N CB -0.065 38.384 38.487 -0.063 0.000 1.012 91 N HN 0.485 nan 8.380 nan 0.000 0.423 92 N N 0.673 119.279 118.700 -0.157 0.000 2.080 92 N HA -0.107 4.633 4.740 0.000 0.000 0.189 92 N C 1.588 176.971 175.510 -0.212 0.000 1.036 92 N CA 0.970 53.904 53.050 -0.194 0.000 0.846 92 N CB -0.135 38.181 38.487 -0.286 0.000 1.015 92 N HN 0.156 nan 8.380 nan 0.000 0.423 93 L N -0.126 120.892 121.223 -0.341 0.000 2.270 93 L HA 0.128 4.468 4.340 0.000 0.000 0.210 93 L C 2.144 179.050 176.870 0.060 0.000 1.104 93 L CA 1.001 55.629 54.840 -0.353 0.000 0.804 93 L CB -0.768 40.704 42.059 -0.978 0.000 0.937 93 L HN 0.104 nan 8.230 nan 0.000 0.450 94 G N -1.951 106.883 108.800 0.056 0.000 2.764 94 G HA2 -0.005 3.955 3.960 0.000 0.000 0.218 94 G HA3 -0.005 3.955 3.960 0.000 0.000 0.218 94 G C 1.358 176.382 174.900 0.205 0.000 1.304 94 G CA 0.733 46.002 45.100 0.282 0.000 0.847 94 G HN 0.207 nan 8.290 nan 0.000 0.610 95 T N 1.732 116.366 114.554 0.133 0.000 2.668 95 T HA -0.015 4.335 4.350 0.000 0.000 0.262 95 T C 2.423 177.166 174.700 0.073 0.000 1.045 95 T CA 1.096 63.257 62.100 0.101 0.000 1.152 95 T CB -0.239 68.671 68.868 0.072 0.000 0.864 95 T HN 0.123 nan 8.240 nan 0.000 0.419 96 I N 1.531 122.127 120.570 0.044 0.000 2.394 96 I HA -0.130 4.040 4.170 0.000 0.000 0.251 96 I C 2.877 179.025 176.117 0.051 0.000 1.136 96 I CA 0.841 62.162 61.300 0.034 0.000 1.425 96 I CB -0.474 37.531 38.000 0.007 0.000 1.079 96 I HN 0.201 nan 8.210 nan 0.000 0.425 97 A N 0.668 123.528 122.820 0.068 0.000 2.070 97 A HA -0.230 4.090 4.320 0.000 0.000 0.220 97 A C 2.399 180.027 177.584 0.073 0.000 1.159 97 A CA 1.326 53.418 52.037 0.091 0.000 0.656 97 A CB -0.650 18.443 19.000 0.155 0.000 0.800 97 A HN 0.351 nan 8.150 nan 0.000 0.453 98 R N 0.467 121.009 120.500 0.071 0.000 2.080 98 R HA -0.174 4.166 4.340 0.000 0.000 0.236 98 R C 2.549 178.876 176.300 0.045 0.000 1.137 98 R CA 2.239 58.373 56.100 0.056 0.000 0.943 98 R CB -0.330 30.011 30.300 0.069 0.000 0.846 98 R HN 0.669 nan 8.270 nan 0.000 0.431 99 S N -0.837 114.896 115.700 0.055 0.000 2.402 99 S HA -0.039 4.431 4.470 0.000 0.000 0.229 99 S C 2.105 176.756 174.600 0.086 0.000 1.021 99 S CA 0.890 59.126 58.200 0.060 0.000 0.974 99 S CB -0.479 62.757 63.200 0.061 0.000 0.800 99 S HN 0.524 nan 8.310 nan 0.000 0.484 100 G N 2.124 110.986 108.800 0.102 0.000 2.446 100 G HA2 -0.228 3.732 3.960 0.000 0.000 0.217 100 G HA3 -0.228 3.732 3.960 0.000 0.000 0.217 100 G C 1.740 176.716 174.900 0.126 0.000 1.168 100 G CA 1.759 46.952 45.100 0.156 0.000 0.771 100 G HN 0.716 nan 8.290 nan 0.000 0.551 101 T N -1.026 113.567 114.554 0.065 0.000 2.857 101 T HA -0.012 4.338 4.350 0.000 0.000 0.266 101 T C 2.163 176.857 174.700 -0.010 0.000 1.048 101 T CA 1.766 63.889 62.100 0.038 0.000 1.139 101 T CB -0.204 68.633 68.868 -0.052 0.000 0.874 101 T HN 0.360 nan 8.240 nan 0.000 0.455 102 K N 0.729 121.118 120.400 -0.019 0.000 2.026 102 K HA -0.065 4.255 4.320 0.000 0.000 0.208 102 K C 2.593 179.140 176.600 -0.088 0.000 1.048 102 K CA 1.545 57.803 56.287 -0.048 0.000 0.929 102 K CB -0.331 32.159 32.500 -0.017 0.000 0.713 102 K HN 0.360 nan 8.250 nan 0.000 0.439 103 S N 0.450 116.115 115.700 -0.059 0.000 2.383 103 S HA -0.120 4.350 4.470 0.000 0.000 0.227 103 S C 1.472 175.753 174.600 -0.531 0.000 1.026 103 S CA 1.046 59.179 58.200 -0.111 0.000 0.981 103 S CB -0.383 62.918 63.200 0.168 0.000 0.818 103 S HN 0.385 nan 8.310 nan 0.000 0.472 104 F N 2.311 121.726 119.950 -0.892 0.000 2.102 104 F HA -0.005 4.521 4.527 -0.002 0.000 0.298 104 F C 2.045 177.503 175.800 -0.571 0.000 1.105 104 F CA 1.328 58.631 58.000 -1.162 0.000 1.239 104 F CB -0.533 38.072 39.000 -0.658 0.000 0.991 104 F HN 0.122 nan 8.300 nan 0.000 0.474 105 M N -0.108 119.165 119.600 -0.545 0.000 2.175 105 M HA -0.184 4.296 4.480 0.000 0.000 0.264 105 M C 2.050 178.120 176.300 -0.383 0.000 1.063 105 M CA 1.703 56.689 55.300 -0.523 0.000 1.119 105 M CB -0.506 31.910 32.600 -0.306 0.000 1.377 105 M HN 0.175 nan 8.290 nan 0.000 0.415 106 E N 0.482 120.511 120.200 -0.286 0.000 2.085 106 E HA -0.189 4.161 4.350 0.000 0.000 0.194 106 E C 2.070 178.557 176.600 -0.188 0.000 0.994 106 E CA 1.419 57.707 56.400 -0.188 0.000 0.801 106 E CB -0.180 29.450 29.700 -0.118 0.000 0.743 106 E HN 0.516 nan 8.360 nan 0.000 0.453 107 A N 1.001 123.668 122.820 -0.253 0.000 1.933 107 A HA -0.157 4.163 4.320 0.000 0.000 0.218 107 A C 2.175 179.646 177.584 -0.189 0.000 1.175 107 A CA 0.994 52.940 52.037 -0.151 0.000 0.628 107 A CB -0.590 18.370 19.000 -0.067 0.000 0.814 107 A HN 0.138 nan 8.150 nan 0.000 0.444 108 L N -0.708 120.286 121.223 -0.383 0.000 2.017 108 L HA -0.183 4.157 4.340 0.000 0.000 0.208 108 L C 3.014 179.765 176.870 -0.199 0.000 1.073 108 L CA 1.677 56.310 54.840 -0.345 0.000 0.745 108 L CB -0.669 41.055 42.059 -0.557 0.000 0.894 108 L HN 0.601 nan 8.230 nan 0.000 0.432 109 E N -0.005 120.081 120.200 -0.190 0.000 2.516 109 E HA 0.138 4.489 4.350 0.000 0.000 0.199 109 E C 1.601 178.154 176.600 -0.078 0.000 1.069 109 E CA 0.878 57.207 56.400 -0.119 0.000 0.876 109 E CB -0.381 29.250 29.700 -0.116 0.000 0.843 109 E HN 0.575 nan 8.360 nan 0.000 0.530 110 A N -1.410 121.366 122.820 -0.073 0.000 2.470 110 A HA 0.575 4.895 4.320 0.000 0.000 0.251 110 A C 1.881 179.455 177.584 -0.016 0.000 1.245 110 A CA 0.930 52.946 52.037 -0.035 0.000 0.932 110 A CB -0.086 18.900 19.000 -0.022 0.000 1.037 110 A HN 1.381 nan 8.150 nan 0.000 0.522 111 G N -1.433 107.353 108.800 -0.024 0.000 2.179 111 G HA2 -0.008 3.952 3.960 0.000 0.000 0.220 111 G HA3 -0.008 3.952 3.960 0.000 0.000 0.220 111 G C 0.799 175.710 174.900 0.017 0.000 0.990 111 G CA 0.128 45.228 45.100 0.000 0.000 0.646 111 G HN 1.320 nan 8.290 nan 0.000 0.517 112 G N -0.507 108.296 108.800 0.004 0.000 2.683 112 G HA2 0.451 4.411 3.960 0.000 0.000 0.260 112 G HA3 0.451 4.411 3.960 0.000 0.000 0.260 112 G C -0.476 174.457 174.900 0.056 0.000 1.238 112 G CA 0.584 45.710 45.100 0.044 0.000 0.934 112 G HN 0.427 nan 8.290 nan 0.000 0.534 113 D N -0.991 119.482 120.400 0.122 0.000 2.498 113 D HA 0.329 4.969 4.640 0.000 0.000 0.247 113 D C 1.298 177.682 176.300 0.139 0.000 1.070 113 D CA -0.778 53.311 54.000 0.148 0.000 0.842 113 D CB 1.702 42.623 40.800 0.202 0.000 1.361 113 D HN 0.160 nan 8.370 nan 0.000 0.484 114 M N 2.493 122.036 119.600 -0.095 0.000 2.192 114 M HA -0.174 4.306 4.480 0.000 0.000 0.256 114 M C 1.709 177.953 176.300 -0.093 0.000 1.076 114 M CA 1.603 56.775 55.300 -0.212 0.000 1.075 114 M CB -0.667 31.218 32.600 -1.191 0.000 1.368 114 M HN 0.381 nan 8.290 nan 0.000 0.406 115 S N -0.163 115.535 115.700 -0.002 0.000 2.442 115 S HA -0.119 4.351 4.470 0.000 0.000 0.236 115 S C 1.734 176.380 174.600 0.076 0.000 1.007 115 S CA 1.441 59.699 58.200 0.096 0.000 0.965 115 S CB -0.504 62.812 63.200 0.195 0.000 0.773 115 S HN 0.744 nan 8.310 nan 0.000 0.504 116 M N -0.424 119.263 119.600 0.146 0.000 2.561 116 M HA 0.249 4.729 4.480 0.000 0.000 0.238 116 M C 1.722 178.067 176.300 0.076 0.000 1.131 116 M CA 0.485 55.886 55.300 0.169 0.000 1.046 116 M CB -0.576 32.205 32.600 0.303 0.000 1.532 116 M HN 0.246 nan 8.290 nan 0.000 0.497 117 I N 1.981 122.414 120.570 -0.229 0.000 2.185 117 I HA -0.251 3.919 4.170 0.000 0.000 0.246 117 I C 2.238 178.176 176.117 -0.299 0.000 1.088 117 I CA 2.100 62.938 61.300 -0.769 0.000 1.347 117 I CB -0.276 37.279 38.000 -0.741 0.000 1.041 117 I HN 0.510 nan 8.210 nan 0.000 0.415 118 G N 0.134 108.838 108.800 -0.159 0.000 2.471 118 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 118 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 118 G C 1.410 176.248 174.900 -0.105 0.000 1.125 118 G CA 0.666 45.701 45.100 -0.108 0.000 0.775 118 G HN 0.711 nan 8.290 nan 0.000 0.548 119 Q N -0.742 118.976 119.800 -0.136 0.000 2.451 119 Q HA 0.160 4.500 4.340 0.000 0.000 0.206 119 Q C 1.005 176.721 176.000 -0.473 0.000 0.947 119 Q CA 0.339 55.970 55.803 -0.286 0.000 0.937 119 Q CB -0.196 28.340 28.738 -0.338 0.000 1.025 119 Q HN 0.460 nan 8.270 nan 0.000 0.511 120 F N 0.322 120.225 119.950 -0.078 0.000 2.664 120 F HA 0.427 4.954 4.527 0.000 0.000 0.303 120 F C 1.374 177.147 175.800 -0.046 0.000 1.092 120 F CA 0.191 58.167 58.000 -0.039 0.000 1.305 120 F CB 0.965 39.966 39.000 0.001 0.000 1.054 120 F HN 0.222 nan 8.300 nan 0.000 0.565 121 G N 0.812 109.633 108.800 0.034 0.000 2.155 121 G HA2 -0.296 3.664 3.960 0.000 0.000 0.257 121 G HA3 -0.296 3.664 3.960 0.000 0.000 0.257 121 G C 0.594 175.519 174.900 0.042 0.000 0.983 121 G CA 0.571 45.683 45.100 0.019 0.000 0.676 121 G HN 0.623 nan 8.290 nan 0.000 0.528 122 V N -2.431 117.510 119.914 0.045 0.000 3.006 122 V HA 0.710 4.830 4.120 0.000 0.000 0.357 122 V C 1.825 177.977 176.094 0.098 0.000 1.377 122 V CA 0.962 63.333 62.300 0.117 0.000 1.198 122 V CB 0.084 31.997 31.823 0.150 0.000 1.216 122 V HN 0.768 nan 8.190 nan 0.000 0.520 123 G N 0.612 109.417 108.800 0.008 0.000 2.470 123 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 123 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 123 G C 1.110 176.006 174.900 -0.006 0.000 1.121 123 G CA 1.149 46.226 45.100 -0.037 0.000 0.766 123 G HN 0.636 nan 8.290 nan 0.000 0.553 124 F N 0.966 120.838 119.950 -0.131 0.000 2.115 124 F HA -0.195 4.331 4.527 -0.000 0.000 0.300 124 F C 2.234 177.896 175.800 -0.230 0.000 1.092 124 F CA 1.387 59.238 58.000 -0.249 0.000 1.245 124 F CB -0.246 38.493 39.000 -0.435 0.000 0.995 124 F HN 0.215 nan 8.300 nan 0.000 0.481 125 Y N 0.649 120.926 120.300 -0.038 0.000 2.574 125 Y HA -0.137 4.412 4.550 -0.001 0.000 0.294 125 Y C 2.844 178.736 175.900 -0.014 0.000 1.142 125 Y CA 1.028 59.125 58.100 -0.004 0.000 1.314 125 Y CB -1.076 37.447 38.460 0.105 0.000 0.991 125 Y HN 0.263 nan 8.280 nan 0.000 0.555 126 S N -0.237 115.475 115.700 0.021 0.000 2.440 126 S HA -0.246 4.224 4.470 0.000 0.000 0.238 126 S C 2.289 176.862 174.600 -0.046 0.000 1.010 126 S CA 0.716 58.923 58.200 0.012 0.000 0.972 126 S CB -0.637 62.565 63.200 0.002 0.000 0.774 126 S HN 0.392 nan 8.310 nan 0.000 0.501 127 A N 0.917 123.600 122.820 -0.228 0.000 1.948 127 A HA -0.097 4.223 4.320 0.000 0.000 0.220 127 A C 1.852 179.176 177.584 -0.433 0.000 1.177 127 A CA 1.594 53.389 52.037 -0.403 0.000 0.636 127 A CB -1.262 17.308 19.000 -0.718 0.000 0.815 127 A HN 0.684 nan 8.150 nan 0.000 0.449 128 Y N -0.159 120.032 120.300 -0.183 0.000 2.639 128 Y HA 0.036 4.586 4.550 -0.001 0.000 0.297 128 Y C 1.865 177.719 175.900 -0.077 0.000 1.151 128 Y CA 0.615 58.661 58.100 -0.091 0.000 1.335 128 Y CB -0.399 38.060 38.460 -0.001 0.000 0.994 128 Y HN 0.228 nan 8.280 nan 0.000 0.548 129 L N -0.892 120.335 121.223 0.006 0.000 2.156 129 L HA -0.114 4.226 4.340 0.000 0.000 0.208 129 L C 1.906 178.728 176.870 -0.079 0.000 1.095 129 L CA 1.049 55.893 54.840 0.008 0.000 0.770 129 L CB -0.275 41.813 42.059 0.048 0.000 0.914 129 L HN 0.247 nan 8.230 nan 0.000 0.439 130 V N -4.998 114.752 119.914 -0.273 0.000 3.604 130 V HA 0.519 4.639 4.120 0.000 0.000 0.277 130 V C 0.583 176.521 176.094 -0.260 0.000 1.399 130 V CA 0.004 62.102 62.300 -0.337 0.000 1.034 130 V CB 0.043 31.379 31.823 -0.811 0.000 0.824 130 V HN 0.108 nan 8.190 nan 0.000 0.439 131 A N 1.408 124.079 122.820 -0.249 0.000 2.371 131 A HA 0.708 5.028 4.320 0.000 0.000 0.311 131 A C 0.349 177.894 177.584 -0.066 0.000 1.068 131 A CA 0.169 52.092 52.037 -0.190 0.000 0.744 131 A CB 1.583 20.403 19.000 -0.300 0.000 1.239 131 A HN 0.340 nan 8.150 nan 0.000 0.435 132 D N 0.885 121.285 120.400 -0.000 0.000 2.271 132 D HA 0.044 4.684 4.640 0.000 0.000 0.206 132 D C 0.712 177.095 176.300 0.139 0.000 0.967 132 D CA 0.759 54.812 54.000 0.089 0.000 0.867 132 D CB 0.073 40.912 40.800 0.065 0.000 0.960 132 D HN 0.633 nan 8.370 nan 0.000 0.509 133 R N -0.237 120.301 120.500 0.065 0.000 2.673 133 R HA 0.628 4.969 4.340 0.000 0.000 0.281 133 R C -2.025 174.275 176.300 -0.001 0.000 0.991 133 R CA -0.942 55.220 56.100 0.103 0.000 0.896 133 R CB 1.984 32.349 30.300 0.108 0.000 1.201 133 R HN -0.125 nan 8.270 nan 0.000 0.457 134 V N 2.448 122.392 119.914 0.051 0.000 2.540 134 V HA 0.521 4.641 4.120 0.000 0.000 0.302 134 V C -0.566 175.697 176.094 0.281 0.000 1.035 134 V CA -0.656 61.663 62.300 0.033 0.000 0.873 134 V CB 2.122 33.817 31.823 -0.213 0.000 0.992 134 V HN 0.928 nan 8.190 nan 0.000 0.428 135 T N 3.820 118.510 114.554 0.226 0.000 2.829 135 T HA 0.642 4.992 4.350 0.000 0.000 0.280 135 T C -0.609 174.256 174.700 0.276 0.000 0.999 135 T CA -0.424 61.840 62.100 0.273 0.000 0.983 135 T CB 1.758 70.720 68.868 0.157 0.000 0.968 135 T HN 0.380 nan 8.240 nan 0.000 0.446 136 V N 3.848 123.970 119.914 0.345 0.000 2.407 136 V HA 0.480 4.600 4.120 0.000 0.000 0.291 136 V C -0.329 175.863 176.094 0.164 0.000 1.018 136 V CA -0.780 61.639 62.300 0.198 0.000 0.842 136 V CB 1.596 33.452 31.823 0.055 0.000 0.996 136 V HN 0.709 nan 8.190 nan 0.000 0.426 137 V N 3.610 123.584 119.914 0.100 0.000 2.459 137 V HA 0.729 4.849 4.120 0.000 0.000 0.295 137 V C 0.079 176.201 176.094 0.047 0.000 1.029 137 V CA -0.150 62.202 62.300 0.087 0.000 0.874 137 V CB 1.795 33.658 31.823 0.068 0.000 0.985 137 V HN 0.854 nan 8.190 nan 0.000 0.438 138 S N 3.385 119.119 115.700 0.057 0.000 2.546 138 S HA 0.798 5.268 4.470 0.000 0.000 0.274 138 S C -1.206 173.423 174.600 0.049 0.000 1.121 138 S CA -0.739 57.475 58.200 0.024 0.000 0.887 138 S CB 1.715 64.906 63.200 -0.015 0.000 1.094 138 S HN 0.778 nan 8.310 nan 0.000 0.474 139 K N 3.107 123.519 120.400 0.021 0.000 2.578 139 K HA 0.449 4.769 4.320 0.000 0.000 0.250 139 K C -1.257 175.348 176.600 0.010 0.000 0.955 139 K CA -0.522 55.784 56.287 0.031 0.000 0.825 139 K CB 1.010 33.520 32.500 0.018 0.000 1.151 139 K HN 0.588 nan 8.250 nan 0.000 0.432 140 N N 3.129 121.841 118.700 0.020 0.000 2.430 140 N HA 0.219 4.959 4.740 0.000 0.000 0.298 140 N C -0.034 175.484 175.510 0.013 0.000 1.130 140 N CA -0.320 52.732 53.050 0.002 0.000 0.894 140 N CB 1.329 39.812 38.487 -0.005 0.000 1.209 140 N HN 0.555 nan 8.380 nan 0.000 0.503 141 N N 1.323 120.024 118.700 0.003 0.000 2.192 141 N HA -0.144 4.596 4.740 0.000 0.000 0.188 141 N C 0.317 175.837 175.510 0.017 0.000 1.013 141 N CA 1.235 54.289 53.050 0.008 0.000 0.863 141 N CB 0.062 38.550 38.487 0.002 0.000 0.990 141 N HN 0.672 nan 8.380 nan 0.000 0.430 142 E N -0.339 119.872 120.200 0.017 0.000 2.476 142 E HA 0.046 4.396 4.350 0.000 0.000 0.191 142 E C -0.356 176.269 176.600 0.040 0.000 1.064 142 E CA 0.192 56.605 56.400 0.022 0.000 0.866 142 E CB 0.317 30.025 29.700 0.012 0.000 0.952 142 E HN 0.235 nan 8.360 nan 0.000 0.492 143 D N -0.161 120.274 120.400 0.059 0.000 2.677 143 D HA 0.127 4.767 4.640 0.000 0.000 0.298 143 D C -1.144 175.231 176.300 0.125 0.000 1.250 143 D CA -0.613 53.454 54.000 0.112 0.000 0.888 143 D CB 1.527 42.409 40.800 0.136 0.000 1.397 143 D HN -0.268 nan 8.370 nan 0.000 0.461 144 D N -0.188 120.323 120.400 0.184 0.000 2.398 144 D HA 0.475 5.116 4.640 0.000 0.000 0.247 144 D C -0.225 176.126 176.300 0.086 0.000 1.227 144 D CA -0.227 53.815 54.000 0.069 0.000 0.980 144 D CB 0.606 41.369 40.800 -0.062 0.000 1.106 144 D HN 0.353 nan 8.370 nan 0.000 0.493 145 A N 0.746 123.541 122.820 -0.042 0.000 2.409 145 A HA 0.353 4.673 4.320 0.000 0.000 0.267 145 A C -1.044 176.469 177.584 -0.119 0.000 1.127 145 A CA 0.090 52.120 52.037 -0.012 0.000 0.795 145 A CB -0.247 18.736 19.000 -0.028 0.000 1.061 145 A HN 0.439 nan 8.150 nan 0.000 0.502 146 Y N 0.251 120.574 120.300 0.038 0.000 2.562 146 Y HA 0.570 5.121 4.550 0.001 0.000 0.343 146 Y C 0.590 176.538 175.900 0.081 0.000 1.025 146 Y CA -0.391 57.746 58.100 0.063 0.000 1.082 146 Y CB 2.718 41.222 38.460 0.073 0.000 1.264 146 Y HN 0.554 nan 8.280 nan 0.000 0.478 147 T N 1.504 116.223 114.554 0.276 0.000 2.812 147 T HA 0.165 4.515 4.350 0.000 0.000 0.282 147 T C -1.673 173.210 174.700 0.305 0.000 0.990 147 T CA -0.591 61.650 62.100 0.236 0.000 0.960 147 T CB 0.477 69.436 68.868 0.152 0.000 0.948 147 T HN 0.556 nan 8.240 nan 0.000 0.438 148 W N 2.679 124.039 121.300 0.100 0.000 2.469 148 W HA 0.598 5.259 4.660 0.002 0.000 0.320 148 W C -0.259 176.339 176.519 0.132 0.000 1.086 148 W CA -0.128 57.277 57.345 0.101 0.000 1.211 148 W CB 0.536 29.979 29.460 -0.029 0.000 1.298 148 W HN 0.755 nan 8.180 nan 0.000 0.525 149 E N 3.241 123.230 120.200 -0.350 0.000 2.321 149 E HA 0.476 4.826 4.350 0.000 0.000 0.281 149 E C -1.331 174.910 176.600 -0.600 0.000 0.910 149 E CA -0.569 55.628 56.400 -0.338 0.000 0.770 149 E CB 1.652 31.320 29.700 -0.052 0.000 1.225 149 E HN 0.530 nan 8.360 nan 0.000 0.417 155 T N -1.400 113.235 114.554 0.134 0.000 2.907 155 T HA 0.881 5.231 4.350 0.000 0.000 0.290 155 T C -0.686 173.909 174.700 -0.174 0.000 1.066 155 T CA -1.146 60.880 62.100 -0.124 0.000 1.012 155 T CB 2.434 71.210 68.868 -0.153 0.000 1.184 155 T HN 1.211 nan 8.240 nan 0.000 0.522 156 F N -1.100 118.605 119.950 -0.408 0.000 2.613 156 F HA 0.794 5.321 4.527 -0.000 0.000 0.310 156 F C -0.423 175.235 175.800 -0.237 0.000 1.085 156 F CA -1.052 56.656 58.000 -0.486 0.000 0.945 156 F CB 1.333 39.807 39.000 -0.877 0.000 1.298 156 F HN 0.878 nan 8.300 nan 0.000 0.455 157 T N -0.100 114.420 114.554 -0.057 0.000 2.925 157 T HA 0.796 5.146 4.350 0.000 0.000 0.285 157 T C -1.152 173.669 174.700 0.201 0.000 1.021 157 T CA -0.826 61.312 62.100 0.063 0.000 1.042 157 T CB 1.682 70.556 68.868 0.011 0.000 1.037 157 T HN 0.714 nan 8.240 nan 0.000 0.481 158 V N 2.553 122.675 119.914 0.346 0.000 2.443 158 V HA 0.551 4.671 4.120 0.000 0.000 0.293 158 V C -0.130 176.177 176.094 0.356 0.000 1.021 158 V CA -0.644 61.875 62.300 0.366 0.000 0.848 158 V CB 1.594 33.629 31.823 0.354 0.000 0.998 158 V HN 1.172 nan 8.190 nan 0.000 0.424 159 T N 2.641 117.389 114.554 0.323 0.000 2.841 159 T HA 0.376 4.726 4.350 0.000 0.000 0.283 159 T C 0.113 174.921 174.700 0.180 0.000 1.000 159 T CA -0.551 61.690 62.100 0.234 0.000 0.977 159 T CB 1.619 70.557 68.868 0.117 0.000 0.979 159 T HN 0.777 nan 8.240 nan 0.000 0.446 160 S N 2.073 117.755 115.700 -0.031 0.000 2.455 160 S HA 0.406 4.876 4.470 0.000 0.000 0.278 160 S C 0.254 174.696 174.600 -0.263 0.000 1.216 160 S CA -0.767 57.101 58.200 -0.554 0.000 1.055 160 S CB -0.257 62.572 63.200 -0.619 0.000 0.939 160 S HN 0.796 nan 8.310 nan 0.000 0.494 161 T N 0.968 115.379 114.554 -0.237 0.000 2.991 161 T HA 0.477 4.827 4.350 0.000 0.000 0.347 161 T C -3.084 171.554 174.700 -0.102 0.000 1.122 161 T CA -2.141 59.896 62.100 -0.105 0.000 1.062 161 T CB 0.622 69.472 68.868 -0.030 0.000 1.043 161 T HN 0.334 nan 8.240 nan 0.000 0.491 162 P HA 0.228 nan 4.420 nan 0.000 0.262 162 P C -0.448 176.829 177.300 -0.038 0.000 1.182 162 P CA 0.338 63.398 63.100 -0.067 0.000 0.761 162 P CB 0.348 32.015 31.700 -0.054 0.000 0.795 163 D N 2.899 123.282 120.400 -0.028 0.000 2.337 163 D HA 0.077 4.717 4.640 0.000 0.000 0.238 163 D C 0.128 176.424 176.300 -0.008 0.000 1.331 163 D CA -0.289 53.704 54.000 -0.012 0.000 0.967 163 D CB 0.678 41.475 40.800 -0.005 0.000 1.382 163 D HN 0.216 nan 8.370 nan 0.000 0.549 164 C N 1.238 120.534 119.300 -0.006 0.000 2.456 164 C HA -0.007 4.453 4.460 0.000 0.000 0.279 164 C C 1.861 176.851 174.990 0.000 0.000 1.427 164 C CA 0.076 59.092 59.018 -0.004 0.000 1.778 164 C CB -0.350 27.388 27.740 -0.004 0.000 1.842 164 C HN 0.563 nan 8.230 nan 0.000 0.531 165 D N 0.272 120.673 120.400 0.002 0.000 2.323 165 D HA 0.044 4.684 4.640 0.000 0.000 0.209 165 D C 0.464 176.766 176.300 0.004 0.000 0.973 165 D CA 0.608 54.610 54.000 0.004 0.000 0.874 165 D CB 0.010 40.813 40.800 0.006 0.000 0.930 165 D HN 0.334 nan 8.370 nan 0.000 0.521 166 L N 0.998 122.222 121.223 0.002 0.000 2.353 166 L HA 0.256 4.596 4.340 0.000 0.000 0.269 166 L C 1.324 178.193 176.870 -0.001 0.000 1.085 166 L CA -0.128 54.712 54.840 0.000 0.000 0.938 166 L CB 0.614 42.675 42.059 0.003 0.000 1.312 166 L HN -0.216 nan 8.230 nan 0.000 0.429 167 K N 3.956 124.355 120.400 -0.002 0.000 2.155 167 K HA 0.148 4.468 4.320 0.000 0.000 0.203 167 K C 1.092 177.689 176.600 -0.005 0.000 1.052 167 K CA 1.279 57.565 56.287 -0.002 0.000 0.948 167 K CB -0.030 32.471 32.500 0.001 0.000 0.728 167 K HN 0.585 nan 8.250 nan 0.000 0.448 168 R N -2.196 118.296 120.500 -0.013 0.000 2.633 168 R HA 0.447 4.787 4.340 0.000 0.000 0.256 168 R C -0.637 175.641 176.300 -0.038 0.000 1.131 168 R CA 0.354 56.440 56.100 -0.023 0.000 0.994 168 R CB 0.988 31.272 30.300 -0.027 0.000 1.261 168 R HN 0.728 nan 8.270 nan 0.000 0.446 169 G N 0.989 109.764 108.800 -0.043 0.000 2.280 169 G HA2 0.001 3.961 3.960 0.000 0.000 0.277 169 G HA3 0.001 3.961 3.960 0.000 0.000 0.277 169 G C -1.515 173.355 174.900 -0.049 0.000 1.288 169 G CA -0.432 44.631 45.100 -0.061 0.000 1.075 169 G HN 0.549 nan 8.290 nan 0.000 0.480 170 T N 0.283 114.805 114.554 -0.055 0.000 2.916 170 T HA 0.679 5.029 4.350 0.000 0.000 0.298 170 T C -0.407 174.277 174.700 -0.027 0.000 1.031 170 T CA -0.595 61.479 62.100 -0.045 0.000 0.993 170 T CB 2.017 70.840 68.868 -0.075 0.000 1.045 170 T HN 0.726 nan 8.240 nan 0.000 0.454 171 R N 3.253 123.751 120.500 -0.003 0.000 2.360 171 R HA 0.630 4.970 4.340 0.000 0.000 0.318 171 R C -1.320 175.001 176.300 0.034 0.000 0.950 171 R CA -0.620 55.488 56.100 0.012 0.000 0.837 171 R CB 0.579 30.891 30.300 0.020 0.000 1.165 171 R HN 0.618 nan 8.270 nan 0.000 0.458 172 I N 5.111 125.703 120.570 0.036 0.000 2.355 172 I HA 0.262 4.432 4.170 0.000 0.000 0.288 172 I C -0.523 175.622 176.117 0.046 0.000 0.999 172 I CA -0.991 60.347 61.300 0.063 0.000 1.163 172 I CB 2.057 40.104 38.000 0.078 0.000 1.316 172 I HN 0.261 nan 8.210 nan 0.000 0.454 173 V N 7.678 127.624 119.914 0.054 0.000 2.328 173 V HA 0.333 4.454 4.120 0.000 0.000 0.278 173 V C -0.187 175.910 176.094 0.004 0.000 1.021 173 V CA -0.545 61.776 62.300 0.034 0.000 0.838 173 V CB 1.335 33.185 31.823 0.045 0.000 0.999 173 V HN 0.397 nan 8.190 nan 0.000 0.447 174 L N 4.470 125.676 121.223 -0.028 0.000 2.265 174 L HA 0.487 4.827 4.340 0.000 0.000 0.289 174 L C 0.939 177.774 176.870 -0.058 0.000 1.033 174 L CA 0.144 54.929 54.840 -0.091 0.000 0.814 174 L CB 0.670 42.636 42.059 -0.156 0.000 1.203 174 L HN 0.862 nan 8.230 nan 0.000 0.423 175 H N 4.551 123.592 119.070 -0.049 0.000 3.089 175 H HA 0.399 4.955 4.556 0.000 0.000 0.262 175 H C 0.146 175.448 175.328 -0.043 0.000 1.160 175 H CA -0.660 55.374 56.048 -0.024 0.000 1.482 175 H CB -0.398 29.365 29.762 0.001 0.000 1.511 175 H HN 0.608 nan 8.280 nan 0.000 0.483 176 L N 2.520 123.722 121.223 -0.036 0.000 2.485 176 L HA 0.098 4.438 4.340 0.000 0.000 0.275 176 L C 0.889 177.749 176.870 -0.017 0.000 1.207 176 L CA 0.168 54.983 54.840 -0.041 0.000 0.855 176 L CB 0.639 42.699 42.059 0.001 0.000 1.114 176 L HN 0.675 nan 8.230 nan 0.000 0.485 177 K N 2.079 122.467 120.400 -0.019 0.000 2.295 177 K HA 0.004 4.324 4.320 0.000 0.000 0.270 177 K C 0.827 177.435 176.600 0.013 0.000 1.011 177 K CA -0.321 55.969 56.287 0.004 0.000 0.953 177 K CB 0.801 33.306 32.500 0.008 0.000 0.956 177 K HN 0.448 nan 8.250 nan 0.000 0.477 178 E N 1.221 121.430 120.200 0.014 0.000 2.233 178 E HA -0.242 4.108 4.350 0.000 0.000 0.199 178 E C 0.961 177.567 176.600 0.010 0.000 1.004 178 E CA 1.768 58.175 56.400 0.012 0.000 0.819 178 E CB -0.041 29.666 29.700 0.012 0.000 0.738 178 E HN 0.590 nan 8.360 nan 0.000 0.478 179 D N -0.561 119.849 120.400 0.015 0.000 2.339 179 D HA -0.071 4.569 4.640 0.000 0.000 0.217 179 D C 0.704 177.014 176.300 0.016 0.000 1.050 179 D CA 0.258 54.266 54.000 0.013 0.000 0.856 179 D CB 0.163 40.974 40.800 0.019 0.000 0.922 179 D HN 0.100 nan 8.370 nan 0.000 0.518 180 Q N 0.317 120.136 119.800 0.033 0.000 2.175 180 Q HA 0.138 4.478 4.340 0.000 0.000 0.225 180 Q C 1.254 177.290 176.000 0.059 0.000 0.837 180 Q CA -0.073 55.779 55.803 0.082 0.000 1.032 180 Q CB 0.899 29.722 28.738 0.142 0.000 1.137 180 Q HN 0.294 nan 8.270 nan 0.000 0.483 181 Q N 0.637 120.434 119.800 -0.005 0.000 2.364 181 Q HA -0.175 4.165 4.340 0.000 0.000 0.209 181 Q C 1.625 177.588 176.000 -0.062 0.000 0.977 181 Q CA 1.005 56.802 55.803 -0.010 0.000 0.885 181 Q CB 0.068 28.799 28.738 -0.012 0.000 0.941 181 Q HN 0.693 nan 8.270 nan 0.000 0.464 182 E N -0.384 119.700 120.200 -0.193 0.000 2.273 182 E HA -0.212 4.138 4.350 0.000 0.000 0.198 182 E C 0.532 176.944 176.600 -0.313 0.000 1.002 182 E CA 1.026 57.245 56.400 -0.302 0.000 0.828 182 E CB -0.412 29.015 29.700 -0.454 0.000 0.747 182 E HN 0.400 nan 8.360 nan 0.000 0.491 183 Y N 0.539 120.875 120.300 0.061 0.000 2.477 183 Y HA 0.186 4.737 4.550 0.001 0.000 0.303 183 Y C 1.496 177.445 175.900 0.082 0.000 1.202 183 Y CA 0.251 58.416 58.100 0.108 0.000 1.282 183 Y CB 0.058 38.628 38.460 0.184 0.000 1.071 183 Y HN 0.057 nan 8.280 nan 0.000 0.510 184 L N -0.236 121.055 121.223 0.114 0.000 2.513 184 L HA 0.083 4.424 4.340 0.000 0.000 0.222 184 L C 0.823 177.724 176.870 0.052 0.000 1.096 184 L CA 0.092 54.980 54.840 0.079 0.000 0.857 184 L CB 0.050 42.138 42.059 0.048 0.000 1.026 184 L HN 0.168 nan 8.230 nan 0.000 0.469 185 E N -0.135 120.084 120.200 0.032 0.000 2.266 185 E HA 0.254 4.604 4.350 0.000 0.000 0.277 185 E C 0.684 177.303 176.600 0.031 0.000 1.018 185 E CA 0.450 56.861 56.400 0.019 0.000 0.840 185 E CB 1.111 30.808 29.700 -0.006 0.000 1.082 185 E HN 0.126 nan 8.360 nan 0.000 0.395 186 E N 2.867 123.082 120.200 0.025 0.000 2.077 186 E HA -0.250 4.100 4.350 0.000 0.000 0.193 186 E C 2.273 178.888 176.600 0.025 0.000 0.989 186 E CA 2.365 58.782 56.400 0.027 0.000 0.800 186 E CB -0.986 28.726 29.700 0.020 0.000 0.746 186 E HN 0.713 nan 8.360 nan 0.000 0.452 187 R N 0.427 120.937 120.500 0.016 0.000 2.073 187 R HA -0.043 4.297 4.340 0.000 0.000 0.234 187 R C 2.457 178.768 176.300 0.019 0.000 1.134 187 R CA 2.098 58.205 56.100 0.013 0.000 0.952 187 R CB -1.023 29.279 30.300 0.004 0.000 0.850 187 R HN 0.473 nan 8.270 nan 0.000 0.433 188 R N 0.519 121.031 120.500 0.021 0.000 2.096 188 R HA 0.001 4.341 4.340 0.000 0.000 0.240 188 R C 2.345 178.693 176.300 0.079 0.000 1.139 188 R CA 2.078 58.201 56.100 0.038 0.000 0.952 188 R CB -0.675 29.632 30.300 0.011 0.000 0.854 188 R HN 0.535 nan 8.270 nan 0.000 0.436 189 L N -0.355 120.917 121.223 0.082 0.000 2.072 189 L HA -0.066 4.274 4.340 0.000 0.000 0.205 189 L C 2.877 179.774 176.870 0.045 0.000 1.079 189 L CA 1.747 56.636 54.840 0.083 0.000 0.752 189 L CB -0.769 41.341 42.059 0.084 0.000 0.906 189 L HN 0.328 nan 8.230 nan 0.000 0.436 190 K N 0.116 120.536 120.400 0.033 0.000 2.020 190 K HA -0.254 4.066 4.320 0.000 0.000 0.212 190 K C 1.709 178.317 176.600 0.013 0.000 1.050 190 K CA 2.181 58.479 56.287 0.020 0.000 0.929 190 K CB -1.208 31.301 32.500 0.015 0.000 0.714 190 K HN 0.292 nan 8.250 nan 0.000 0.443 191 D N 0.612 121.021 120.400 0.015 0.000 2.127 191 D HA -0.147 4.493 4.640 0.000 0.000 0.190 191 D C 1.984 178.285 176.300 0.002 0.000 1.000 191 D CA 1.566 55.570 54.000 0.007 0.000 0.839 191 D CB -0.359 40.449 40.800 0.014 0.000 0.955 191 D HN 0.400 nan 8.370 nan 0.000 0.446 192 L N 0.293 121.530 121.223 0.023 0.000 2.079 192 L HA -0.169 4.171 4.340 0.000 0.000 0.210 192 L C 2.554 179.434 176.870 0.018 0.000 1.081 192 L CA 0.672 55.525 54.840 0.023 0.000 0.752 192 L CB -0.329 41.751 42.059 0.036 0.000 0.896 192 L HN 0.060 nan 8.230 nan 0.000 0.433 193 I N 0.471 121.048 120.570 0.013 0.000 2.226 193 I HA -0.310 3.861 4.170 0.000 0.000 0.245 193 I C 3.044 179.164 176.117 0.005 0.000 1.100 193 I CA 1.791 63.102 61.300 0.017 0.000 1.374 193 I CB -0.510 37.496 38.000 0.010 0.000 1.057 193 I HN 0.222 nan 8.210 nan 0.000 0.413 194 K N 0.912 121.300 120.400 -0.020 0.000 2.362 194 K HA -0.111 4.209 4.320 0.000 0.000 0.200 194 K C 1.897 178.438 176.600 -0.098 0.000 1.046 194 K CA 1.042 57.304 56.287 -0.041 0.000 0.952 194 K CB -0.699 31.781 32.500 -0.032 0.000 0.753 194 K HN 0.356 nan 8.250 nan 0.000 0.466 195 K N -0.606 119.691 120.400 -0.171 0.000 2.209 195 K HA -0.117 4.203 4.320 0.000 0.000 0.204 195 K C 1.034 177.274 176.600 -0.599 0.000 1.048 195 K CA 1.488 57.527 56.287 -0.413 0.000 0.940 195 K CB 0.007 32.178 32.500 -0.548 0.000 0.729 195 K HN 0.672 nan 8.250 nan 0.000 0.451 196 H N -2.373 116.681 119.070 -0.026 0.000 3.643 196 H HA 0.177 4.733 4.556 0.001 0.000 0.256 196 H C 1.082 176.393 175.328 -0.028 0.000 1.107 196 H CA 0.306 56.337 56.048 -0.028 0.000 1.175 196 H CB 0.017 29.757 29.762 -0.037 0.000 1.519 196 H HN 0.110 nan 8.280 nan 0.000 0.565 201 G N 4.925 113.561 108.800 -0.273 0.000 3.327 201 G HA2 0.254 4.214 3.960 0.000 0.000 0.240 201 G HA3 0.254 4.214 3.960 0.000 0.000 0.240 201 G C -0.442 173.965 174.900 -0.822 0.000 1.222 201 G CA 0.443 45.245 45.100 -0.496 0.000 0.871 201 G HN 0.415 nan 8.290 nan 0.000 0.525 202 Y N -1.066 119.207 120.300 -0.045 0.000 2.545 202 Y HA 0.404 4.953 4.550 -0.001 0.000 0.348 202 Y C -0.379 175.487 175.900 -0.056 0.000 1.002 202 Y CA -1.950 56.112 58.100 -0.063 0.000 1.039 202 Y CB 1.349 39.753 38.460 -0.093 0.000 1.271 202 Y HN -0.130 nan 8.280 nan 0.000 0.467 203 D N 1.705 122.155 120.400 0.084 0.000 2.424 203 D HA 0.253 4.893 4.640 0.000 0.000 0.244 203 D C -0.803 175.511 176.300 0.022 0.000 1.134 203 D CA 0.480 54.504 54.000 0.040 0.000 0.881 203 D CB 0.489 41.322 40.800 0.055 0.000 1.191 203 D HN 0.398 nan 8.370 nan 0.000 0.445 204 I N 3.267 123.850 120.570 0.022 0.000 2.359 204 I HA 0.213 4.383 4.170 0.000 0.000 0.284 204 I C 0.264 176.390 176.117 0.015 0.000 1.018 204 I CA -0.563 60.744 61.300 0.012 0.000 1.173 204 I CB 1.211 39.218 38.000 0.011 0.000 1.326 204 I HN 0.177 nan 8.210 nan 0.000 0.462 205 E N 5.399 125.607 120.200 0.014 0.000 2.191 205 E HA 0.482 4.832 4.350 0.000 0.000 0.278 205 E C -1.138 175.473 176.600 0.019 0.000 0.972 205 E CA -0.924 55.490 56.400 0.024 0.000 0.804 205 E CB 2.638 32.359 29.700 0.035 0.000 1.110 205 E HN 0.272 nan 8.360 nan 0.000 0.394 206 L N 3.857 125.093 121.223 0.022 0.000 2.294 206 L HA 0.408 4.748 4.340 0.000 0.000 0.283 206 L C -1.161 175.724 176.870 0.024 0.000 1.015 206 L CA -0.204 54.649 54.840 0.022 0.000 0.831 206 L CB 0.854 42.926 42.059 0.023 0.000 1.217 206 L HN 0.574 nan 8.230 nan 0.000 0.420 207 M N 0.000 119.615 119.600 0.025 0.000 2.572 207 M HA 0.000 4.480 4.480 0.000 0.000 0.227 207 M CA 0.000 55.315 55.300 0.024 0.000 0.988 207 M CB 0.000 32.614 32.600 0.024 0.000 1.302 207 M HN 0.000 nan 8.290 nan 0.000 0.411