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 2bk6_1_C DATA FIRST_RESID 3 DATA SEQUENCE TINSVDTKEF LNHQVANLNV FTVKIHQIGW YMRGHNFFTL HEKMDDLYSE DATA SEQUENCE FGEQMDEVAE RLLAIGGSPF STLKEFLENA SVEEAPYTKP KTMDQLMEDL DATA SEQUENCE VGTLELLRDE YKQGIELTDK EGDDVTNDML IAFKASIDKH IWMFKAFLGK DATA SEQUENCE APLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.705 174.700 0.008 0.000 1.109 3 T CA 0.000 62.104 62.100 0.007 0.000 1.349 3 T CB 0.000 68.872 68.868 0.007 0.000 0.612 4 I N 0.034 120.609 120.570 0.008 0.000 2.982 4 I HA 0.917 5.087 4.170 -0.000 0.000 0.312 4 I C -0.998 175.126 176.117 0.011 0.000 1.041 4 I CA -1.075 60.230 61.300 0.009 0.000 1.053 4 I CB 2.262 40.267 38.000 0.008 0.000 1.248 4 I HN 1.010 nan 8.210 nan 0.000 0.471 5 N N 1.634 120.341 118.700 0.012 0.000 2.636 5 N HA 0.299 5.039 4.740 -0.000 0.000 0.261 5 N C -1.833 173.687 175.510 0.016 0.000 1.195 5 N CA -0.590 52.469 53.050 0.016 0.000 0.902 5 N CB 1.856 40.354 38.487 0.018 0.000 1.627 5 N HN 0.722 nan 8.380 nan 0.000 0.491 6 S N 0.209 115.921 115.700 0.020 0.000 2.513 6 S HA 0.744 5.214 4.470 -0.000 0.000 0.299 6 S C -1.360 173.259 174.600 0.031 0.000 1.087 6 S CA -0.463 57.749 58.200 0.021 0.000 1.012 6 S CB 0.929 64.139 63.200 0.017 0.000 1.044 6 S HN 0.405 nan 8.310 nan 0.000 0.485 7 V N 4.934 124.870 119.914 0.036 0.000 2.483 7 V HA 0.384 4.504 4.120 -0.000 0.000 0.297 7 V C -0.552 175.576 176.094 0.057 0.000 1.027 7 V CA -0.834 61.501 62.300 0.059 0.000 0.855 7 V CB 1.741 33.612 31.823 0.079 0.000 0.995 7 V HN 1.013 nan 8.190 nan 0.000 0.424 8 D N 2.687 123.122 120.400 0.059 0.000 2.511 8 D HA 0.258 4.898 4.640 -0.000 0.000 0.276 8 D C 1.166 177.515 176.300 0.082 0.000 1.220 8 D CA -0.221 53.806 54.000 0.046 0.000 1.077 8 D CB 0.511 41.327 40.800 0.028 0.000 1.126 8 D HN 0.294 nan 8.370 nan 0.000 0.583 9 T N -0.647 113.940 114.554 0.055 0.000 2.684 9 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 9 T C 1.605 176.374 174.700 0.115 0.000 1.036 9 T CA 1.561 63.709 62.100 0.080 0.000 1.148 9 T CB -0.272 68.610 68.868 0.023 0.000 0.863 9 T HN 0.369 nan 8.240 nan 0.000 0.436 10 K N 0.941 121.374 120.400 0.056 0.000 2.032 10 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 10 K C 2.452 179.059 176.600 0.012 0.000 1.048 10 K CA 1.614 57.912 56.287 0.018 0.000 0.927 10 K CB -0.165 32.331 32.500 -0.008 0.000 0.712 10 K HN 0.480 nan 8.250 nan 0.000 0.441 11 E N -0.079 120.150 120.200 0.049 0.000 2.106 11 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 11 E C 1.829 178.500 176.600 0.119 0.000 0.984 11 E CA 0.857 57.298 56.400 0.069 0.000 0.806 11 E CB -0.136 29.617 29.700 0.088 0.000 0.750 11 E HN 0.236 nan 8.360 nan 0.000 0.458 12 F N 1.276 121.246 119.950 0.034 0.000 2.075 12 F HA -0.203 4.324 4.527 -0.000 0.000 0.297 12 F C 1.877 177.728 175.800 0.085 0.000 1.113 12 F CA 0.975 59.008 58.000 0.054 0.000 1.218 12 F CB -0.104 38.903 39.000 0.011 0.000 0.984 12 F HN -0.056 nan 8.300 nan 0.000 0.472 13 L N 1.011 122.261 121.223 0.045 0.000 2.012 13 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 13 L C 2.260 179.065 176.870 -0.109 0.000 1.073 13 L CA 1.699 56.512 54.840 -0.045 0.000 0.748 13 L CB -1.745 40.339 42.059 0.042 0.000 0.891 13 L HN 0.219 nan 8.230 nan 0.000 0.431 14 N N -1.466 117.168 118.700 -0.110 0.000 2.166 14 N HA -0.226 4.514 4.740 -0.000 0.000 0.186 14 N C 2.024 177.582 175.510 0.081 0.000 1.019 14 N CA 1.036 53.963 53.050 -0.205 0.000 0.856 14 N CB -0.210 37.914 38.487 -0.604 0.000 0.993 14 N HN 0.470 nan 8.380 nan 0.000 0.426 15 H N 0.104 119.184 119.070 0.017 0.000 2.387 15 H HA -0.039 4.517 4.556 -0.000 0.000 0.299 15 H C 1.059 176.353 175.328 -0.058 0.000 1.090 15 H CA 1.217 57.298 56.048 0.056 0.000 1.332 15 H CB 0.495 30.220 29.762 -0.062 0.000 1.386 15 H HN 0.245 nan 8.280 nan 0.000 0.516 16 Q N 0.287 119.978 119.800 -0.183 0.000 2.172 16 Q HA -0.046 4.294 4.340 -0.000 0.000 0.200 16 Q C 2.730 178.672 176.000 -0.098 0.000 0.964 16 Q CA 0.547 56.253 55.803 -0.162 0.000 0.855 16 Q CB -0.378 28.230 28.738 -0.217 0.000 0.918 16 Q HN 0.342 nan 8.270 nan 0.000 0.444 17 V N 1.500 121.374 119.914 -0.067 0.000 2.287 17 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 17 V C 2.390 178.350 176.094 -0.223 0.000 1.053 17 V CA 1.959 64.211 62.300 -0.081 0.000 1.027 17 V CB -1.145 30.703 31.823 0.042 0.000 0.646 17 V HN 0.335 nan 8.190 nan 0.000 0.447 18 A N 0.248 123.055 122.820 -0.022 0.000 1.858 18 A HA -0.247 4.073 4.320 -0.000 0.000 0.216 18 A C 2.091 179.548 177.584 -0.212 0.000 1.190 18 A CA 2.159 54.169 52.037 -0.044 0.000 0.617 18 A CB -0.774 18.270 19.000 0.074 0.000 0.827 18 A HN 0.574 nan 8.150 nan 0.000 0.443 19 N N -0.054 118.504 118.700 -0.236 0.000 2.069 19 N HA -0.131 4.609 4.740 -0.000 0.000 0.191 19 N C 1.485 176.928 175.510 -0.111 0.000 1.031 19 N CA 1.318 54.255 53.050 -0.188 0.000 0.852 19 N CB -0.508 37.877 38.487 -0.171 0.000 1.018 19 N HN 0.277 nan 8.380 nan 0.000 0.423 20 L N 1.718 122.882 121.223 -0.099 0.000 2.083 20 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 20 L C 1.849 178.630 176.870 -0.148 0.000 1.083 20 L CA 1.303 56.121 54.840 -0.036 0.000 0.752 20 L CB -1.309 40.737 42.059 -0.023 0.000 0.899 20 L HN 0.248 nan 8.230 nan 0.000 0.433 21 N N -0.539 117.964 118.700 -0.329 0.000 2.166 21 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 21 N C 1.860 177.256 175.510 -0.190 0.000 1.019 21 N CA 1.221 54.031 53.050 -0.400 0.000 0.856 21 N CB 0.163 38.077 38.487 -0.956 0.000 0.993 21 N HN 0.187 nan 8.380 nan 0.000 0.426 22 V N 0.942 120.782 119.914 -0.123 0.000 2.379 22 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 22 V C 2.038 178.136 176.094 0.006 0.000 1.044 22 V CA 1.035 63.317 62.300 -0.030 0.000 1.036 22 V CB -0.637 31.174 31.823 -0.022 0.000 0.664 22 V HN 0.139 nan 8.190 nan 0.000 0.453 23 F N 1.342 121.169 119.950 -0.206 0.000 2.102 23 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 23 F C 2.546 178.187 175.800 -0.265 0.000 1.105 23 F CA 2.235 60.080 58.000 -0.258 0.000 1.239 23 F CB -0.888 37.914 39.000 -0.331 0.000 0.991 23 F HN 0.088 nan 8.300 nan 0.000 0.474 24 T N -0.267 114.074 114.554 -0.355 0.000 2.788 24 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 24 T C 2.212 176.776 174.700 -0.227 0.000 1.044 24 T CA 1.485 63.295 62.100 -0.483 0.000 1.139 24 T CB -0.452 68.085 68.868 -0.553 0.000 0.867 24 T HN 0.087 nan 8.240 nan 0.000 0.454 25 V N 1.384 121.222 119.914 -0.126 0.000 2.427 25 V HA -0.099 4.021 4.120 -0.000 0.000 0.248 25 V C 2.483 178.500 176.094 -0.129 0.000 1.051 25 V CA 1.704 63.969 62.300 -0.058 0.000 1.048 25 V CB -0.470 31.368 31.823 0.024 0.000 0.666 25 V HN 0.459 nan 8.190 nan 0.000 0.456 26 K N 0.096 120.421 120.400 -0.124 0.000 2.057 26 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 26 K C 2.124 178.590 176.600 -0.224 0.000 1.050 26 K CA 1.602 57.823 56.287 -0.109 0.000 0.935 26 K CB -0.219 32.274 32.500 -0.011 0.000 0.715 26 K HN 0.410 nan 8.250 nan 0.000 0.439 27 I N 0.376 120.711 120.570 -0.392 0.000 2.163 27 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 27 I C 2.275 178.165 176.117 -0.378 0.000 1.085 27 I CA 1.612 62.637 61.300 -0.458 0.000 1.347 27 I CB -0.397 37.226 38.000 -0.628 0.000 1.044 27 I HN 0.360 nan 8.210 nan 0.000 0.408 28 H N -0.238 118.475 119.070 -0.594 0.000 2.352 28 H HA -0.244 4.312 4.556 -0.000 0.000 0.299 28 H C 2.361 176.962 175.328 -1.212 0.000 1.097 28 H CA 1.394 56.735 56.048 -1.179 0.000 1.311 28 H CB 0.084 28.911 29.762 -1.559 0.000 1.377 28 H HN 0.394 nan 8.280 nan 0.000 0.504 29 Q N 0.971 120.478 119.800 -0.489 0.000 2.045 29 Q HA -0.185 4.155 4.340 -0.000 0.000 0.206 29 Q C 2.272 178.297 176.000 0.043 0.000 0.991 29 Q CA 1.878 57.666 55.803 -0.024 0.000 0.851 29 Q CB -0.062 28.732 28.738 0.094 0.000 0.911 29 Q HN 0.502 nan 8.270 nan 0.000 0.418 30 I N 0.264 120.789 120.570 -0.075 0.000 2.127 30 I HA -0.228 3.942 4.170 -0.000 0.000 0.241 30 I C 2.404 178.483 176.117 -0.063 0.000 1.075 30 I CA 1.230 62.499 61.300 -0.052 0.000 1.334 30 I CB -0.719 37.212 38.000 -0.116 0.000 1.040 30 I HN 0.414 nan 8.210 nan 0.000 0.405 31 G N 0.176 108.872 108.800 -0.173 0.000 2.422 31 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 31 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 31 G C 1.266 176.282 174.900 0.192 0.000 1.146 31 G CA 0.370 45.408 45.100 -0.103 0.000 0.769 31 G HN 0.293 nan 8.290 nan 0.000 0.547 32 W N -0.198 121.065 121.300 -0.062 0.000 2.441 32 W HA 0.200 4.860 4.660 -0.000 0.000 0.302 32 W C 2.075 178.380 176.519 -0.357 0.000 1.191 32 W CA 0.241 57.441 57.345 -0.242 0.000 1.327 32 W CB -1.124 28.063 29.460 -0.456 0.000 1.128 32 W HN 0.271 nan 8.180 nan 0.000 0.522 33 Y N 0.319 120.610 120.300 -0.015 0.000 2.523 33 Y HA 0.071 4.621 4.550 -0.000 0.000 0.279 33 Y C 1.576 177.379 175.900 -0.162 0.000 1.139 33 Y CA 0.014 57.923 58.100 -0.319 0.000 1.296 33 Y CB -0.812 36.976 38.460 -1.121 0.000 1.045 33 Y HN -0.212 nan 8.280 nan 0.000 0.538 34 M N 0.625 120.306 119.600 0.135 0.000 2.250 34 M HA 0.284 4.764 4.480 -0.000 0.000 0.337 34 M C -0.484 175.970 176.300 0.257 0.000 1.161 34 M CA 0.916 56.327 55.300 0.185 0.000 1.088 34 M CB 0.671 33.351 32.600 0.133 0.000 1.639 34 M HN 0.009 nan 8.290 nan 0.000 0.447 35 R N 1.454 122.074 120.500 0.200 0.000 2.707 35 R HA 0.866 5.206 4.340 -0.000 0.000 0.272 35 R C -0.723 175.663 176.300 0.144 0.000 1.011 35 R CA -0.373 55.806 56.100 0.132 0.000 0.893 35 R CB 2.502 32.843 30.300 0.069 0.000 1.233 35 R HN 1.149 nan 8.270 nan 0.000 0.464 36 G N -0.009 108.862 108.800 0.118 0.000 2.381 36 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.672 36 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.672 36 G C 0.183 175.186 174.900 0.171 0.000 1.324 36 G CA -0.081 45.109 45.100 0.150 0.000 0.975 36 G HN 0.991 nan 8.290 nan 0.000 0.593 37 H N -0.678 118.472 119.070 0.133 0.000 2.460 37 H HA -0.030 4.526 4.556 -0.000 0.000 0.297 37 H C 1.625 177.071 175.328 0.197 0.000 1.103 37 H CA 2.173 58.310 56.048 0.148 0.000 1.292 37 H CB -0.047 29.784 29.762 0.115 0.000 1.376 37 H HN 0.382 nan 8.280 nan 0.000 0.531 38 N N -0.376 118.225 118.700 -0.165 0.000 2.268 38 N HA 0.066 4.806 4.740 -0.000 0.000 0.204 38 N C 0.530 176.054 175.510 0.024 0.000 1.124 38 N CA 0.045 53.062 53.050 -0.054 0.000 0.838 38 N CB -0.080 38.392 38.487 -0.026 0.000 0.994 38 N HN 0.265 nan 8.380 nan 0.000 0.489 39 F N 0.868 120.773 119.950 -0.075 0.000 2.065 39 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 39 F C 1.355 177.071 175.800 -0.141 0.000 1.112 39 F CA 1.728 59.622 58.000 -0.176 0.000 1.212 39 F CB -0.175 38.599 39.000 -0.378 0.000 0.975 39 F HN -0.016 nan 8.300 nan 0.000 0.476 40 F N 0.097 120.110 119.950 0.105 0.000 2.075 40 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 40 F C 2.977 178.732 175.800 -0.075 0.000 1.113 40 F CA 1.975 59.996 58.000 0.035 0.000 1.218 40 F CB -1.538 37.551 39.000 0.148 0.000 0.984 40 F HN 0.082 nan 8.300 nan 0.000 0.472 41 T N -0.163 114.470 114.554 0.132 0.000 2.777 41 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 41 T C 2.035 176.685 174.700 -0.085 0.000 1.040 41 T CA 1.097 63.213 62.100 0.027 0.000 1.141 41 T CB -0.219 68.671 68.868 0.036 0.000 0.868 41 T HN 0.010 nan 8.240 nan 0.000 0.444 42 L N 0.489 121.618 121.223 -0.157 0.000 2.109 42 L HA 0.061 4.401 4.340 -0.000 0.000 0.207 42 L C 2.433 179.149 176.870 -0.258 0.000 1.086 42 L CA 1.934 56.642 54.840 -0.220 0.000 0.760 42 L CB -1.622 40.273 42.059 -0.274 0.000 0.910 42 L HN 0.525 nan 8.230 nan 0.000 0.437 43 H N 0.437 119.201 119.070 -0.510 0.000 2.353 43 H HA -0.201 4.355 4.556 -0.000 0.000 0.300 43 H C 2.278 177.438 175.328 -0.279 0.000 1.090 43 H CA 2.189 57.903 56.048 -0.557 0.000 1.327 43 H CB 0.208 29.308 29.762 -1.103 0.000 1.383 43 H HN 0.347 nan 8.280 nan 0.000 0.508 44 E N -0.068 120.008 120.200 -0.206 0.000 2.077 44 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 44 E C 2.082 178.597 176.600 -0.142 0.000 0.989 44 E CA 1.213 57.535 56.400 -0.129 0.000 0.800 44 E CB -0.001 29.693 29.700 -0.010 0.000 0.746 44 E HN 0.249 nan 8.360 nan 0.000 0.452 45 K N -0.162 120.163 120.400 -0.124 0.000 2.103 45 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 45 K C 2.006 178.551 176.600 -0.093 0.000 1.048 45 K CA 1.401 57.647 56.287 -0.068 0.000 0.930 45 K CB -0.013 32.465 32.500 -0.036 0.000 0.716 45 K HN 0.143 nan 8.250 nan 0.000 0.444 46 M N 1.004 120.486 119.600 -0.197 0.000 2.132 46 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 46 M C 1.366 177.536 176.300 -0.216 0.000 1.065 46 M CA 1.576 56.725 55.300 -0.251 0.000 1.122 46 M CB -0.948 31.459 32.600 -0.321 0.000 1.365 46 M HN 0.119 nan 8.290 nan 0.000 0.411 47 D N 0.788 121.037 120.400 -0.252 0.000 2.123 47 D HA -0.161 4.479 4.640 -0.000 0.000 0.196 47 D C 1.565 177.846 176.300 -0.032 0.000 0.992 47 D CA 1.229 55.147 54.000 -0.137 0.000 0.833 47 D CB -0.255 40.445 40.800 -0.166 0.000 0.954 47 D HN 0.321 nan 8.370 nan 0.000 0.455 48 D N 0.091 120.464 120.400 -0.045 0.000 2.097 48 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 48 D C 2.201 178.499 176.300 -0.003 0.000 0.989 48 D CA 0.372 54.368 54.000 -0.006 0.000 0.827 48 D CB -0.295 40.512 40.800 0.011 0.000 0.966 48 D HN 0.116 nan 8.370 nan 0.000 0.456 49 L N 0.049 121.252 121.223 -0.033 0.000 2.083 49 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 49 L C 2.266 179.121 176.870 -0.025 0.000 1.083 49 L CA 1.167 56.002 54.840 -0.009 0.000 0.752 49 L CB -1.097 40.852 42.059 -0.184 0.000 0.899 49 L HN 0.117 nan 8.230 nan 0.000 0.433 50 Y N 0.340 120.486 120.300 -0.256 0.000 2.128 50 Y HA -0.343 4.207 4.550 -0.000 0.000 0.284 50 Y C 2.837 178.605 175.900 -0.220 0.000 1.154 50 Y CA 2.119 60.010 58.100 -0.348 0.000 1.149 50 Y CB -0.165 38.006 38.460 -0.480 0.000 0.976 50 Y HN 0.337 nan 8.280 nan 0.000 0.505 51 S N -0.594 115.071 115.700 -0.058 0.000 2.368 51 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 51 S C 1.985 176.490 174.600 -0.159 0.000 1.029 51 S CA 1.223 59.366 58.200 -0.095 0.000 0.988 51 S CB -0.696 62.508 63.200 0.007 0.000 0.838 51 S HN 0.694 nan 8.310 nan 0.000 0.462 52 E N 0.566 120.682 120.200 -0.141 0.000 2.031 52 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 52 E C 1.587 177.928 176.600 -0.431 0.000 0.994 52 E CA 1.331 57.581 56.400 -0.250 0.000 0.800 52 E CB -0.253 29.304 29.700 -0.238 0.000 0.752 52 E HN 0.633 nan 8.360 nan 0.000 0.447 53 F N 0.225 120.013 119.950 -0.269 0.000 2.293 53 F HA 0.046 4.573 4.527 -0.000 0.000 0.300 53 F C 2.306 177.900 175.800 -0.344 0.000 1.086 53 F CA 1.003 58.831 58.000 -0.288 0.000 1.375 53 F CB -0.474 38.374 39.000 -0.254 0.000 1.045 53 F HN 0.148 nan 8.300 nan 0.000 0.516 54 G N -0.459 108.157 108.800 -0.306 0.000 2.408 54 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.217 54 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.217 54 G C 1.574 176.333 174.900 -0.235 0.000 1.150 54 G CA 0.544 45.437 45.100 -0.344 0.000 0.776 54 G HN 0.316 nan 8.290 nan 0.000 0.542 55 E N 0.113 120.178 120.200 -0.225 0.000 2.051 55 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 55 E C 2.678 179.152 176.600 -0.209 0.000 0.991 55 E CA 0.869 57.165 56.400 -0.172 0.000 0.799 55 E CB -0.109 29.505 29.700 -0.144 0.000 0.748 55 E HN 0.503 nan 8.360 nan 0.000 0.449 56 Q N 0.028 119.587 119.800 -0.403 0.000 2.061 56 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 56 Q C 2.279 178.102 176.000 -0.295 0.000 0.984 56 Q CA 1.238 56.622 55.803 -0.699 0.000 0.846 56 Q CB -0.204 27.928 28.738 -1.011 0.000 0.902 56 Q HN 0.300 nan 8.270 nan 0.000 0.421 57 M N 1.109 120.594 119.600 -0.192 0.000 2.080 57 M HA -0.210 4.270 4.480 -0.000 0.000 0.260 57 M C 1.386 177.646 176.300 -0.066 0.000 1.068 57 M CA 1.914 57.144 55.300 -0.115 0.000 1.109 57 M CB -0.591 31.912 32.600 -0.162 0.000 1.342 57 M HN 0.083 nan 8.290 nan 0.000 0.405 58 D N -0.054 120.305 120.400 -0.068 0.000 2.117 58 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 58 D C 1.818 178.130 176.300 0.020 0.000 0.987 58 D CA 1.535 55.521 54.000 -0.023 0.000 0.829 58 D CB -0.021 40.761 40.800 -0.030 0.000 0.961 58 D HN 0.527 nan 8.370 nan 0.000 0.460 59 E N -0.499 119.731 120.200 0.051 0.000 2.077 59 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 59 E C 2.292 178.981 176.600 0.149 0.000 0.989 59 E CA 0.800 57.282 56.400 0.136 0.000 0.800 59 E CB 0.112 29.992 29.700 0.300 0.000 0.746 59 E HN 0.166 nan 8.360 nan 0.000 0.452 60 V N 1.373 121.384 119.914 0.163 0.000 2.261 60 V HA -0.289 3.831 4.120 -0.000 0.000 0.246 60 V C 2.348 178.472 176.094 0.049 0.000 1.047 60 V CA 1.950 64.326 62.300 0.126 0.000 1.015 60 V CB -0.735 31.151 31.823 0.105 0.000 0.642 60 V HN 0.323 nan 8.190 nan 0.000 0.446 61 A N -0.507 122.330 122.820 0.028 0.000 1.902 61 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 61 A C 2.163 179.757 177.584 0.016 0.000 1.181 61 A CA 1.888 53.934 52.037 0.016 0.000 0.623 61 A CB -0.452 18.563 19.000 0.025 0.000 0.818 61 A HN 0.645 nan 8.150 nan 0.000 0.443 62 E N -1.124 119.091 120.200 0.025 0.000 2.208 62 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 62 E C 2.223 178.833 176.600 0.016 0.000 0.988 62 E CA 0.884 57.297 56.400 0.021 0.000 0.828 62 E CB -0.079 29.635 29.700 0.024 0.000 0.763 62 E HN 0.460 nan 8.360 nan 0.000 0.478 63 R N 1.395 121.909 120.500 0.023 0.000 2.075 63 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 63 R C 2.161 178.463 176.300 0.003 0.000 1.126 63 R CA 0.826 56.933 56.100 0.011 0.000 0.963 63 R CB -0.731 29.576 30.300 0.013 0.000 0.858 63 R HN 0.158 nan 8.270 nan 0.000 0.435 64 L N -0.018 121.206 121.223 0.002 0.000 2.012 64 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 64 L C 1.778 178.637 176.870 -0.017 0.000 1.073 64 L CA 1.700 56.532 54.840 -0.014 0.000 0.748 64 L CB -0.812 41.227 42.059 -0.034 0.000 0.891 64 L HN 0.249 nan 8.230 nan 0.000 0.431 65 L N -0.037 121.179 121.223 -0.011 0.000 2.012 65 L HA -0.158 4.182 4.340 -0.000 0.000 0.210 65 L C 2.701 179.567 176.870 -0.006 0.000 1.073 65 L CA 2.122 56.958 54.840 -0.008 0.000 0.748 65 L CB -1.841 40.218 42.059 -0.000 0.000 0.891 65 L HN 0.421 nan 8.230 nan 0.000 0.431 66 A N -0.290 122.528 122.820 -0.004 0.000 2.019 66 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 66 A C 1.954 179.534 177.584 -0.008 0.000 1.164 66 A CA 1.554 53.588 52.037 -0.005 0.000 0.644 66 A CB -0.790 18.207 19.000 -0.005 0.000 0.805 66 A HN 0.592 nan 8.150 nan 0.000 0.449 67 I N -4.816 115.749 120.570 -0.009 0.000 3.810 67 I HA 0.487 4.657 4.170 -0.000 0.000 0.322 67 I C 1.050 177.161 176.117 -0.011 0.000 1.288 67 I CA 0.532 61.826 61.300 -0.010 0.000 1.143 67 I CB -0.228 37.766 38.000 -0.009 0.000 1.012 67 I HN 0.302 nan 8.210 nan 0.000 0.423 68 G N 1.038 109.831 108.800 -0.011 0.000 2.132 68 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.234 68 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.234 68 G C 0.456 175.346 174.900 -0.018 0.000 0.989 68 G CA -0.164 44.929 45.100 -0.012 0.000 0.676 68 G HN 0.855 nan 8.290 nan 0.000 0.522 69 G N -0.839 107.946 108.800 -0.025 0.000 2.547 69 G HA2 0.598 4.558 3.960 -0.000 0.000 0.291 69 G HA3 0.598 4.558 3.960 -0.000 0.000 0.291 69 G C -0.082 174.788 174.900 -0.050 0.000 1.211 69 G CA 0.374 45.448 45.100 -0.043 0.000 0.950 69 G HN 0.868 nan 8.290 nan 0.000 0.504 70 S N 2.028 117.679 115.700 -0.081 0.000 2.664 70 S HA 0.429 4.899 4.470 -0.000 0.000 0.262 70 S C -2.557 171.954 174.600 -0.148 0.000 1.229 70 S CA -0.677 57.477 58.200 -0.077 0.000 1.151 70 S CB 1.916 65.087 63.200 -0.050 0.000 1.054 70 S HN 0.523 nan 8.310 nan 0.000 0.483 71 P HA 0.203 nan 4.420 nan 0.000 0.271 71 P C -0.552 176.734 177.300 -0.023 0.000 1.216 71 P CA -0.417 62.614 63.100 -0.116 0.000 0.776 71 P CB 0.233 31.933 31.700 0.001 0.000 0.881 72 F N 1.079 121.108 119.950 0.132 0.000 2.572 72 F HA 0.108 4.635 4.527 -0.000 0.000 0.370 72 F C 1.634 177.533 175.800 0.165 0.000 1.103 72 F CA 0.645 58.713 58.000 0.113 0.000 1.286 72 F CB -0.291 38.825 39.000 0.194 0.000 1.105 72 F HN 0.332 nan 8.300 nan 0.000 0.583 73 S N -0.745 115.011 115.700 0.095 0.000 3.025 73 S HA 0.325 4.795 4.470 -0.000 0.000 0.251 73 S C -0.297 174.169 174.600 -0.224 0.000 0.954 73 S CA -0.071 58.146 58.200 0.027 0.000 1.092 73 S CB -0.311 62.942 63.200 0.088 0.000 1.079 73 S HN 0.742 nan 8.310 nan 0.000 0.543 74 T N -1.423 112.728 114.554 -0.671 0.000 2.894 74 T HA 0.654 5.004 4.350 -0.000 0.000 0.309 74 T C 0.469 174.563 174.700 -1.009 0.000 1.208 74 T CA -0.828 60.931 62.100 -0.568 0.000 1.016 74 T CB 0.965 69.653 68.868 -0.301 0.000 1.192 74 T HN -0.069 nan 8.240 nan 0.000 0.491 75 L N 1.217 122.155 121.223 -0.477 0.000 2.141 75 L HA 0.158 4.498 4.340 -0.000 0.000 0.209 75 L C 2.735 179.486 176.870 -0.198 0.000 1.094 75 L CA 1.628 56.337 54.840 -0.218 0.000 0.763 75 L CB -0.724 41.342 42.059 0.011 0.000 0.908 75 L HN 0.862 nan 8.230 nan 0.000 0.437 76 K N 0.164 120.436 120.400 -0.214 0.000 2.009 76 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 76 K C 2.010 178.475 176.600 -0.225 0.000 1.049 76 K CA 1.855 58.043 56.287 -0.165 0.000 0.929 76 K CB -0.068 32.351 32.500 -0.134 0.000 0.714 76 K HN 0.342 nan 8.250 nan 0.000 0.440 77 E N -0.513 119.479 120.200 -0.347 0.000 2.110 77 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 77 E C 1.938 178.280 176.600 -0.430 0.000 0.988 77 E CA 1.307 57.425 56.400 -0.468 0.000 0.804 77 E CB -0.135 29.293 29.700 -0.454 0.000 0.745 77 E HN 0.273 nan 8.360 nan 0.000 0.458 78 F N 0.688 120.517 119.950 -0.202 0.000 2.102 78 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 78 F C 2.174 177.878 175.800 -0.161 0.000 1.105 78 F CA 0.810 58.719 58.000 -0.151 0.000 1.239 78 F CB -0.940 38.027 39.000 -0.054 0.000 0.991 78 F HN -0.004 nan 8.300 nan 0.000 0.474 79 L N -0.227 121.028 121.223 0.052 0.000 2.046 79 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 79 L C 2.343 179.180 176.870 -0.055 0.000 1.077 79 L CA 1.432 56.271 54.840 -0.002 0.000 0.747 79 L CB -0.562 41.495 42.059 -0.002 0.000 0.896 79 L HN 0.178 nan 8.230 nan 0.000 0.432 80 E N -0.256 119.876 120.200 -0.114 0.000 2.204 80 E HA -0.182 4.168 4.350 -0.000 0.000 0.194 80 E C 1.407 177.928 176.600 -0.131 0.000 0.989 80 E CA 1.223 57.546 56.400 -0.129 0.000 0.824 80 E CB 0.042 29.637 29.700 -0.174 0.000 0.756 80 E HN 0.557 nan 8.360 nan 0.000 0.477 81 N N -0.323 118.264 118.700 -0.187 0.000 2.348 81 N HA 0.110 4.850 4.740 -0.000 0.000 0.183 81 N C -0.194 175.272 175.510 -0.073 0.000 1.094 81 N CA 0.159 53.133 53.050 -0.126 0.000 0.885 81 N CB 0.646 38.950 38.487 -0.304 0.000 1.065 81 N HN -0.024 nan 8.380 nan 0.000 0.472 82 A N 0.523 123.265 122.820 -0.129 0.000 2.462 82 A HA 0.270 4.590 4.320 -0.000 0.000 0.243 82 A C 1.208 178.759 177.584 -0.054 0.000 1.076 82 A CA -0.020 51.896 52.037 -0.201 0.000 0.773 82 A CB 0.187 19.111 19.000 -0.126 0.000 1.010 82 A HN 0.333 nan 8.150 nan 0.000 0.493 83 S N 1.425 117.114 115.700 -0.018 0.000 2.486 83 S HA 0.065 4.535 4.470 -0.000 0.000 0.220 83 S C 0.504 175.110 174.600 0.011 0.000 1.011 83 S CA 0.379 58.641 58.200 0.103 0.000 0.921 83 S CB -0.410 62.941 63.200 0.251 0.000 0.785 83 S HN 0.476 nan 8.310 nan 0.000 0.517 84 V N 3.202 123.086 119.914 -0.050 0.000 2.529 84 V HA 0.160 4.280 4.120 -0.000 0.000 0.292 84 V C 0.312 176.379 176.094 -0.045 0.000 1.028 84 V CA 0.163 62.417 62.300 -0.077 0.000 1.074 84 V CB 0.364 32.117 31.823 -0.117 0.000 0.958 84 V HN 0.465 nan 8.190 nan 0.000 0.481 85 E N 4.265 124.441 120.200 -0.039 0.000 2.242 85 E HA 0.502 4.852 4.350 -0.000 0.000 0.275 85 E C -0.402 176.190 176.600 -0.013 0.000 1.002 85 E CA -0.519 55.868 56.400 -0.021 0.000 0.841 85 E CB 1.536 31.224 29.700 -0.020 0.000 1.109 85 E HN 0.875 nan 8.360 nan 0.000 0.394 86 E N 0.466 120.665 120.200 -0.002 0.000 2.317 86 E HA 0.773 5.123 4.350 -0.000 0.000 0.270 86 E C -1.550 175.055 176.600 0.008 0.000 0.885 86 E CA -1.244 55.162 56.400 0.010 0.000 0.760 86 E CB 1.951 31.664 29.700 0.023 0.000 1.227 86 E HN 0.388 nan 8.360 nan 0.000 0.434 87 A N 2.495 125.321 122.820 0.010 0.000 2.486 87 A HA 0.637 4.957 4.320 -0.000 0.000 0.300 87 A C -2.633 174.957 177.584 0.010 0.000 1.048 87 A CA -1.505 50.532 52.037 -0.001 0.000 0.696 87 A CB 1.060 20.045 19.000 -0.024 0.000 1.278 87 A HN 0.613 nan 8.150 nan 0.000 0.405 88 P HA 0.098 nan 4.420 nan 0.000 0.269 88 P C -1.078 176.202 177.300 -0.033 0.000 1.215 88 P CA 0.160 63.272 63.100 0.019 0.000 0.780 88 P CB 0.312 32.022 31.700 0.016 0.000 0.898 89 Y N 1.893 122.065 120.300 -0.213 0.000 2.486 89 Y HA 0.134 4.684 4.550 -0.000 0.000 0.348 89 Y C 1.494 177.210 175.900 -0.306 0.000 1.000 89 Y CA 0.733 58.596 58.100 -0.394 0.000 1.253 89 Y CB 0.485 38.355 38.460 -0.982 0.000 1.140 89 Y HN 0.505 nan 8.280 nan 0.000 0.526 90 T N 1.852 116.164 114.554 -0.404 0.000 3.478 90 T HA 0.180 4.530 4.350 -0.000 0.000 0.223 90 T C 0.124 174.647 174.700 -0.295 0.000 0.958 90 T CA -0.352 61.609 62.100 -0.231 0.000 1.324 90 T CB -0.282 68.498 68.868 -0.146 0.000 1.262 90 T HN 0.455 nan 8.240 nan 0.000 0.379 91 K N 3.042 123.244 120.400 -0.330 0.000 2.298 91 K HA 0.463 4.783 4.320 -0.000 0.000 0.280 91 K C -2.889 173.476 176.600 -0.391 0.000 1.032 91 K CA -1.709 54.423 56.287 -0.258 0.000 0.958 91 K CB -0.148 32.252 32.500 -0.168 0.000 0.978 91 K HN 0.087 nan 8.250 nan 0.000 0.472 92 P HA -0.020 nan 4.420 nan 0.000 0.264 92 P C -0.919 176.355 177.300 -0.043 0.000 1.183 92 P CA 0.195 63.286 63.100 -0.015 0.000 0.763 92 P CB 0.414 32.160 31.700 0.075 0.000 0.807 93 K N 1.941 122.394 120.400 0.088 0.000 2.259 93 K HA 0.405 4.725 4.320 -0.000 0.000 0.252 93 K C 0.167 176.866 176.600 0.164 0.000 0.936 93 K CA -0.522 55.822 56.287 0.095 0.000 0.810 93 K CB 1.348 33.914 32.500 0.110 0.000 1.143 93 K HN 0.280 nan 8.250 nan 0.000 0.427 94 T N 2.192 116.816 114.554 0.118 0.000 2.856 94 T HA 0.002 4.352 4.350 -0.000 0.000 0.306 94 T C 1.645 176.437 174.700 0.153 0.000 1.062 94 T CA -0.204 61.972 62.100 0.128 0.000 1.083 94 T CB 0.380 69.309 68.868 0.101 0.000 0.984 94 T HN 0.503 nan 8.240 nan 0.000 0.542 95 M N 1.643 121.345 119.600 0.169 0.000 2.108 95 M HA -0.119 4.361 4.480 -0.000 0.000 0.261 95 M C 1.548 177.988 176.300 0.234 0.000 1.066 95 M CA 1.801 57.216 55.300 0.192 0.000 1.107 95 M CB -0.607 32.131 32.600 0.230 0.000 1.356 95 M HN 0.523 nan 8.290 nan 0.000 0.406 96 D N -0.393 120.154 120.400 0.245 0.000 2.123 96 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 96 D C 2.059 178.454 176.300 0.157 0.000 0.992 96 D CA 1.396 55.538 54.000 0.236 0.000 0.833 96 D CB -0.351 40.539 40.800 0.151 0.000 0.954 96 D HN 0.568 nan 8.370 nan 0.000 0.455 97 Q N -0.131 119.739 119.800 0.117 0.000 2.084 97 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 97 Q C 2.514 178.557 176.000 0.072 0.000 0.978 97 Q CA 0.698 56.548 55.803 0.079 0.000 0.844 97 Q CB -0.057 28.719 28.738 0.063 0.000 0.898 97 Q HN 0.317 nan 8.270 nan 0.000 0.426 98 L N -0.247 121.031 121.223 0.092 0.000 2.046 98 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 98 L C 2.406 179.280 176.870 0.007 0.000 1.077 98 L CA 0.697 55.577 54.840 0.066 0.000 0.747 98 L CB -0.349 41.762 42.059 0.088 0.000 0.896 98 L HN 0.342 nan 8.230 nan 0.000 0.432 99 M N -0.579 119.040 119.600 0.031 0.000 2.229 99 M HA -0.171 4.309 4.480 -0.000 0.000 0.264 99 M C 2.075 178.384 176.300 0.015 0.000 1.063 99 M CA 1.522 56.824 55.300 0.004 0.000 1.114 99 M CB -0.989 31.686 32.600 0.125 0.000 1.387 99 M HN 0.253 nan 8.290 nan 0.000 0.420 100 E N 0.123 120.356 120.200 0.055 0.000 2.077 100 E HA -0.221 4.129 4.350 -0.000 0.000 0.193 100 E C 1.686 178.280 176.600 -0.010 0.000 0.989 100 E CA 1.297 57.719 56.400 0.035 0.000 0.800 100 E CB -0.070 29.658 29.700 0.047 0.000 0.746 100 E HN 0.405 nan 8.360 nan 0.000 0.452 101 D N 0.722 121.113 120.400 -0.016 0.000 2.117 101 D HA -0.148 4.492 4.640 -0.000 0.000 0.197 101 D C 1.909 178.167 176.300 -0.070 0.000 0.987 101 D CA 0.660 54.639 54.000 -0.034 0.000 0.829 101 D CB -0.106 40.686 40.800 -0.013 0.000 0.961 101 D HN 0.093 nan 8.370 nan 0.000 0.460 102 L N -0.069 121.093 121.223 -0.103 0.000 1.994 102 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 102 L C 2.432 179.176 176.870 -0.210 0.000 1.071 102 L CA 1.126 55.865 54.840 -0.169 0.000 0.745 102 L CB -0.429 41.408 42.059 -0.370 0.000 0.892 102 L HN -0.001 nan 8.230 nan 0.000 0.431 103 V N 0.272 120.083 119.914 -0.173 0.000 2.287 103 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 103 V C 2.681 178.712 176.094 -0.106 0.000 1.053 103 V CA 1.988 64.228 62.300 -0.100 0.000 1.027 103 V CB -1.306 30.524 31.823 0.011 0.000 0.646 103 V HN 0.681 nan 8.190 nan 0.000 0.447 104 G N -0.736 108.007 108.800 -0.095 0.000 2.440 104 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.218 104 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.218 104 G C 1.681 176.480 174.900 -0.168 0.000 1.154 104 G CA 1.632 46.674 45.100 -0.096 0.000 0.767 104 G HN 0.495 nan 8.290 nan 0.000 0.552 105 T N 1.221 115.625 114.554 -0.249 0.000 2.812 105 T HA 0.036 4.386 4.350 -0.000 0.000 0.264 105 T C 2.446 176.767 174.700 -0.632 0.000 1.042 105 T CA 0.710 62.543 62.100 -0.446 0.000 1.140 105 T CB -0.161 68.390 68.868 -0.528 0.000 0.870 105 T HN 0.145 nan 8.240 nan 0.000 0.445 106 L N 0.780 121.671 121.223 -0.554 0.000 2.042 106 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 106 L C 2.755 179.470 176.870 -0.259 0.000 1.076 106 L CA 1.512 56.089 54.840 -0.438 0.000 0.749 106 L CB -0.550 41.380 42.059 -0.215 0.000 0.893 106 L HN 0.317 nan 8.230 nan 0.000 0.432 107 E N 0.015 120.114 120.200 -0.169 0.000 2.077 107 E HA -0.273 4.077 4.350 -0.000 0.000 0.193 107 E C 2.236 178.775 176.600 -0.102 0.000 0.989 107 E CA 1.258 57.603 56.400 -0.091 0.000 0.800 107 E CB -0.195 29.474 29.700 -0.052 0.000 0.746 107 E HN 0.406 nan 8.360 nan 0.000 0.452 108 L N 0.859 121.994 121.223 -0.146 0.000 1.989 108 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 108 L C 2.247 179.048 176.870 -0.116 0.000 1.071 108 L CA 1.312 56.082 54.840 -0.116 0.000 0.749 108 L CB -0.114 41.858 42.059 -0.145 0.000 0.890 108 L HN 0.143 nan 8.230 nan 0.000 0.431 109 L N -0.567 120.502 121.223 -0.256 0.000 2.046 109 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 109 L C 2.840 179.523 176.870 -0.311 0.000 1.077 109 L CA 1.456 56.096 54.840 -0.333 0.000 0.747 109 L CB -0.695 41.009 42.059 -0.592 0.000 0.896 109 L HN 0.325 nan 8.230 nan 0.000 0.432 110 R N 0.448 120.819 120.500 -0.216 0.000 2.094 110 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 110 R C 1.835 178.175 176.300 0.067 0.000 1.137 110 R CA 2.259 58.323 56.100 -0.061 0.000 0.943 110 R CB -0.299 29.993 30.300 -0.014 0.000 0.850 110 R HN 0.344 nan 8.270 nan 0.000 0.433 111 D N 0.294 120.723 120.400 0.049 0.000 2.117 111 D HA -0.137 4.503 4.640 -0.000 0.000 0.198 111 D C 1.840 178.229 176.300 0.150 0.000 0.982 111 D CA 1.236 55.285 54.000 0.081 0.000 0.828 111 D CB -0.187 40.641 40.800 0.046 0.000 0.967 111 D HN 0.464 nan 8.370 nan 0.000 0.464 112 E N -0.297 120.029 120.200 0.211 0.000 2.072 112 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 112 E C 2.043 179.006 176.600 0.605 0.000 0.985 112 E CA 0.578 57.208 56.400 0.383 0.000 0.801 112 E CB -0.120 29.816 29.700 0.392 0.000 0.750 112 E HN 0.319 nan 8.360 nan 0.000 0.452 113 Y N 1.344 121.844 120.300 0.333 0.000 2.224 113 Y HA -0.175 4.375 4.550 -0.000 0.000 0.289 113 Y C 2.315 178.261 175.900 0.076 0.000 1.146 113 Y CA 0.742 59.034 58.100 0.321 0.000 1.182 113 Y CB -0.319 38.308 38.460 0.278 0.000 0.983 113 Y HN -0.117 nan 8.280 nan 0.000 0.524 114 K N 0.839 121.371 120.400 0.219 0.000 2.057 114 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 114 K C 1.889 178.480 176.600 -0.015 0.000 1.049 114 K CA 1.480 57.815 56.287 0.079 0.000 0.931 114 K CB -0.352 32.192 32.500 0.072 0.000 0.714 114 K HN 0.485 nan 8.250 nan 0.000 0.440 115 Q N -0.987 118.811 119.800 -0.003 0.000 2.061 115 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 115 Q C 2.087 177.886 176.000 -0.336 0.000 0.984 115 Q CA 1.639 57.391 55.803 -0.085 0.000 0.846 115 Q CB -0.364 28.386 28.738 0.020 0.000 0.902 115 Q HN 0.462 nan 8.270 nan 0.000 0.421 116 G N 0.981 109.349 108.800 -0.719 0.000 2.440 116 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.218 116 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.218 116 G C 1.413 175.912 174.900 -0.668 0.000 1.154 116 G CA 0.732 44.925 45.100 -1.511 0.000 0.767 116 G HN 0.222 nan 8.290 nan 0.000 0.552 117 I N 0.386 120.748 120.570 -0.346 0.000 2.179 117 I HA -0.156 4.014 4.170 -0.000 0.000 0.242 117 I C 2.797 178.817 176.117 -0.162 0.000 1.088 117 I CA 1.357 62.544 61.300 -0.188 0.000 1.357 117 I CB -0.224 37.727 38.000 -0.082 0.000 1.051 117 I HN 0.235 nan 8.210 nan 0.000 0.409 118 E N 0.346 120.457 120.200 -0.148 0.000 2.051 118 E HA -0.261 4.089 4.350 -0.000 0.000 0.192 118 E C 2.109 178.636 176.600 -0.122 0.000 0.991 118 E CA 1.234 57.568 56.400 -0.109 0.000 0.799 118 E CB -0.198 29.454 29.700 -0.080 0.000 0.748 118 E HN 0.281 nan 8.360 nan 0.000 0.449 119 L N 0.821 121.941 121.223 -0.172 0.000 2.012 119 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 119 L C 2.445 179.235 176.870 -0.133 0.000 1.073 119 L CA 2.286 57.033 54.840 -0.155 0.000 0.748 119 L CB -1.009 40.920 42.059 -0.217 0.000 0.891 119 L HN 0.074 nan 8.230 nan 0.000 0.431 120 T N -1.894 112.558 114.554 -0.171 0.000 2.904 120 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 120 T C 1.660 176.305 174.700 -0.092 0.000 1.059 120 T CA 1.399 63.423 62.100 -0.125 0.000 1.137 120 T CB -0.362 68.419 68.868 -0.145 0.000 0.879 120 T HN 0.619 nan 8.240 nan 0.000 0.467 121 D N 0.451 120.796 120.400 -0.093 0.000 2.097 121 D HA -0.066 4.574 4.640 -0.000 0.000 0.195 121 D C 2.231 178.498 176.300 -0.056 0.000 0.989 121 D CA 1.363 55.322 54.000 -0.069 0.000 0.827 121 D CB -0.114 40.647 40.800 -0.065 0.000 0.966 121 D HN 0.387 nan 8.370 nan 0.000 0.456 122 K N -0.100 120.266 120.400 -0.058 0.000 2.057 122 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 122 K C 2.093 178.670 176.600 -0.039 0.000 1.049 122 K CA 1.265 57.525 56.287 -0.045 0.000 0.931 122 K CB -0.062 32.411 32.500 -0.045 0.000 0.714 122 K HN 0.302 nan 8.250 nan 0.000 0.440 123 E N -0.430 119.743 120.200 -0.044 0.000 2.482 123 E HA -0.021 4.329 4.350 -0.000 0.000 0.196 123 E C 0.642 177.223 176.600 -0.033 0.000 1.047 123 E CA 0.331 56.710 56.400 -0.035 0.000 0.869 123 E CB 0.216 29.895 29.700 -0.035 0.000 0.836 123 E HN 0.490 nan 8.360 nan 0.000 0.520 124 G N 2.873 111.650 108.800 -0.038 0.000 2.221 124 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.265 124 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.265 124 G C -0.202 174.676 174.900 -0.036 0.000 1.041 124 G CA 0.456 45.535 45.100 -0.035 0.000 0.807 124 G HN 0.263 nan 8.290 nan 0.000 0.502 125 D N 0.418 120.792 120.400 -0.044 0.000 2.500 125 D HA 0.308 4.948 4.640 -0.000 0.000 0.219 125 D C 1.292 177.560 176.300 -0.055 0.000 1.137 125 D CA -0.488 53.486 54.000 -0.044 0.000 0.946 125 D CB 0.075 40.851 40.800 -0.041 0.000 1.022 125 D HN 0.280 nan 8.370 nan 0.000 0.518 126 D N 2.000 122.371 120.400 -0.049 0.000 2.144 126 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 126 D C 1.969 178.231 176.300 -0.064 0.000 0.984 126 D CA 0.811 54.779 54.000 -0.054 0.000 0.834 126 D CB 0.562 41.335 40.800 -0.044 0.000 0.955 126 D HN 0.279 nan 8.370 nan 0.000 0.465 127 V N 1.459 121.337 119.914 -0.060 0.000 2.261 127 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 127 V C 2.627 178.665 176.094 -0.094 0.000 1.047 127 V CA 1.956 64.215 62.300 -0.069 0.000 1.015 127 V CB -0.842 30.950 31.823 -0.053 0.000 0.642 127 V HN 0.208 nan 8.190 nan 0.000 0.446 128 T N 0.121 114.625 114.554 -0.083 0.000 2.720 128 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 128 T C 1.906 176.527 174.700 -0.131 0.000 1.037 128 T CA 1.699 63.741 62.100 -0.095 0.000 1.144 128 T CB -0.530 68.306 68.868 -0.054 0.000 0.864 128 T HN 0.534 nan 8.240 nan 0.000 0.444 129 N N 1.070 119.700 118.700 -0.116 0.000 2.018 129 N HA -0.191 4.549 4.740 -0.000 0.000 0.196 129 N C 1.420 176.852 175.510 -0.130 0.000 1.043 129 N CA 1.768 54.746 53.050 -0.120 0.000 0.856 129 N CB -0.209 38.221 38.487 -0.094 0.000 1.042 129 N HN 0.216 nan 8.380 nan 0.000 0.423 130 D N 0.682 121.008 120.400 -0.124 0.000 2.144 130 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 130 D C 1.960 178.135 176.300 -0.209 0.000 0.984 130 D CA 0.500 54.422 54.000 -0.130 0.000 0.834 130 D CB -0.242 40.497 40.800 -0.101 0.000 0.955 130 D HN 0.399 nan 8.370 nan 0.000 0.465 131 M N -0.177 119.252 119.600 -0.285 0.000 2.067 131 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 131 M C 1.563 177.391 176.300 -0.787 0.000 1.069 131 M CA 1.187 56.160 55.300 -0.546 0.000 1.117 131 M CB 0.027 32.347 32.600 -0.467 0.000 1.334 131 M HN -0.016 nan 8.290 nan 0.000 0.407 132 L N 0.676 121.629 121.223 -0.451 0.000 2.083 132 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 132 L C 2.243 179.086 176.870 -0.044 0.000 1.083 132 L CA 1.702 56.388 54.840 -0.258 0.000 0.752 132 L CB -1.154 40.797 42.059 -0.180 0.000 0.899 132 L HN 0.396 nan 8.230 nan 0.000 0.433 133 I N -0.765 119.757 120.570 -0.080 0.000 2.142 133 I HA -0.326 3.844 4.170 -0.000 0.000 0.240 133 I C 2.604 178.739 176.117 0.030 0.000 1.078 133 I CA 1.291 62.589 61.300 -0.003 0.000 1.343 133 I CB -0.535 37.444 38.000 -0.033 0.000 1.046 133 I HN 0.212 nan 8.210 nan 0.000 0.405 134 A N 1.014 123.801 122.820 -0.055 0.000 1.908 134 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 134 A C 2.079 179.776 177.584 0.188 0.000 1.181 134 A CA 1.736 53.774 52.037 0.001 0.000 0.627 134 A CB -0.919 18.024 19.000 -0.096 0.000 0.818 134 A HN 0.342 nan 8.150 nan 0.000 0.445 135 F N 0.076 120.098 119.950 0.120 0.000 2.134 135 F HA -0.066 4.461 4.527 -0.000 0.000 0.299 135 F C 2.189 178.135 175.800 0.244 0.000 1.097 135 F CA 1.182 59.303 58.000 0.202 0.000 1.264 135 F CB -0.906 38.333 39.000 0.398 0.000 1.001 135 F HN 0.254 nan 8.300 nan 0.000 0.479 136 K N 0.536 121.225 120.400 0.480 0.000 2.097 136 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 136 K C 2.277 178.997 176.600 0.200 0.000 1.049 136 K CA 1.158 57.634 56.287 0.316 0.000 0.933 136 K CB -0.274 32.391 32.500 0.275 0.000 0.717 136 K HN 0.153 nan 8.250 nan 0.000 0.442 137 A N 0.567 123.486 122.820 0.165 0.000 1.892 137 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 137 A C 2.209 179.852 177.584 0.098 0.000 1.188 137 A CA 2.398 54.499 52.037 0.108 0.000 0.631 137 A CB -1.026 18.022 19.000 0.079 0.000 0.822 137 A HN 0.455 nan 8.150 nan 0.000 0.447 138 S N -0.703 115.065 115.700 0.113 0.000 2.368 138 S HA -0.086 4.384 4.470 -0.000 0.000 0.224 138 S C 1.917 176.576 174.600 0.099 0.000 1.029 138 S CA 1.251 59.477 58.200 0.042 0.000 0.988 138 S CB -0.539 62.688 63.200 0.045 0.000 0.838 138 S HN 0.468 nan 8.310 nan 0.000 0.462 139 I N 1.711 122.429 120.570 0.246 0.000 2.163 139 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 139 I C 2.135 178.396 176.117 0.239 0.000 1.085 139 I CA 1.514 63.009 61.300 0.324 0.000 1.347 139 I CB -0.463 37.659 38.000 0.203 0.000 1.044 139 I HN 0.265 nan 8.210 nan 0.000 0.408 140 D N 0.760 121.263 120.400 0.173 0.000 2.123 140 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 140 D C 2.081 178.512 176.300 0.219 0.000 0.992 140 D CA 1.220 55.320 54.000 0.166 0.000 0.833 140 D CB -0.209 40.664 40.800 0.123 0.000 0.954 140 D HN 0.294 nan 8.370 nan 0.000 0.455 141 K N -0.151 120.354 120.400 0.175 0.000 2.026 141 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 141 K C 2.085 178.821 176.600 0.227 0.000 1.048 141 K CA 1.084 57.510 56.287 0.230 0.000 0.929 141 K CB 0.037 32.579 32.500 0.071 0.000 0.713 141 K HN 0.200 nan 8.250 nan 0.000 0.439 142 H N 0.639 119.882 119.070 0.289 0.000 2.353 142 H HA -0.106 4.450 4.556 -0.000 0.000 0.300 142 H C 2.260 177.816 175.328 0.381 0.000 1.090 142 H CA 1.614 57.876 56.048 0.356 0.000 1.327 142 H CB -0.280 29.750 29.762 0.446 0.000 1.383 142 H HN 0.239 nan 8.280 nan 0.000 0.508 143 I N -0.129 120.679 120.570 0.396 0.000 2.127 143 I HA -0.311 3.859 4.170 -0.000 0.000 0.241 143 I C 2.705 178.998 176.117 0.294 0.000 1.075 143 I CA 1.538 63.014 61.300 0.294 0.000 1.334 143 I CB -0.381 37.740 38.000 0.202 0.000 1.040 143 I HN 0.293 nan 8.210 nan 0.000 0.405 144 W N 1.931 123.316 121.300 0.142 0.000 2.317 144 W HA -0.275 4.385 4.660 -0.000 0.000 0.318 144 W C 2.357 178.935 176.519 0.098 0.000 1.227 144 W CA 1.702 59.106 57.345 0.098 0.000 1.269 144 W CB -0.545 28.950 29.460 0.059 0.000 1.155 144 W HN 0.009 nan 8.180 nan 0.000 0.484 145 M N -0.766 118.539 119.600 -0.491 0.000 2.086 145 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 145 M C 2.181 178.223 176.300 -0.430 0.000 1.067 145 M CA 1.880 56.701 55.300 -0.799 0.000 1.116 145 M CB -1.098 31.063 32.600 -0.732 0.000 1.348 145 M HN -0.040 nan 8.290 nan 0.000 0.407 146 F N 0.638 120.540 119.950 -0.080 0.000 2.186 146 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 146 F C 2.506 178.359 175.800 0.087 0.000 1.090 146 F CA 1.105 59.110 58.000 0.008 0.000 1.307 146 F CB -0.452 38.541 39.000 -0.013 0.000 1.019 146 F HN -0.020 nan 8.300 nan 0.000 0.489 147 K N 0.324 120.856 120.400 0.219 0.000 2.057 147 K HA -0.093 4.227 4.320 -0.000 0.000 0.207 147 K C 2.325 178.995 176.600 0.117 0.000 1.049 147 K CA 1.208 57.596 56.287 0.169 0.000 0.931 147 K CB -0.866 31.732 32.500 0.163 0.000 0.714 147 K HN 0.254 nan 8.250 nan 0.000 0.440 148 A N 0.912 123.751 122.820 0.032 0.000 1.902 148 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 148 A C 2.084 179.675 177.584 0.011 0.000 1.181 148 A CA 1.335 53.367 52.037 -0.008 0.000 0.623 148 A CB -0.786 18.125 19.000 -0.148 0.000 0.818 148 A HN 0.342 nan 8.150 nan 0.000 0.443 149 F N 0.612 120.495 119.950 -0.112 0.000 2.120 149 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 149 F C 1.581 177.382 175.800 0.002 0.000 1.095 149 F CA 1.783 59.742 58.000 -0.069 0.000 1.249 149 F CB -0.172 38.776 39.000 -0.085 0.000 0.995 149 F HN 0.126 nan 8.300 nan 0.000 0.480 150 L N 0.218 121.510 121.223 0.114 0.000 2.610 150 L HA 0.166 4.506 4.340 -0.000 0.000 0.232 150 L C 1.629 178.489 176.870 -0.017 0.000 1.149 150 L CA 0.585 55.452 54.840 0.045 0.000 0.872 150 L CB -1.139 41.022 42.059 0.169 0.000 0.992 150 L HN 0.464 nan 8.230 nan 0.000 0.447 151 G N 0.620 109.400 108.800 -0.035 0.000 2.176 151 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 151 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 151 G C 0.150 175.065 174.900 0.026 0.000 1.024 151 G CA 0.214 45.304 45.100 -0.017 0.000 0.755 151 G HN 0.415 nan 8.290 nan 0.000 0.507 152 K N -0.345 120.087 120.400 0.054 0.000 2.340 152 K HA 0.772 5.092 4.320 -0.000 0.000 0.244 152 K C 0.514 177.175 176.600 0.103 0.000 0.973 152 K CA -0.351 55.979 56.287 0.072 0.000 0.828 152 K CB 1.990 34.536 32.500 0.076 0.000 1.226 152 K HN 0.477 nan 8.250 nan 0.000 0.437 153 A N 2.033 124.914 122.820 0.102 0.000 2.425 153 A HA 0.204 4.524 4.320 -0.000 0.000 0.242 153 A C -1.778 175.894 177.584 0.148 0.000 1.077 153 A CA -0.993 51.120 52.037 0.127 0.000 0.781 153 A CB -0.224 18.830 19.000 0.090 0.000 1.020 153 A HN 0.470 nan 8.150 nan 0.000 0.494 154 P HA -0.122 nan 4.420 nan 0.000 0.216 154 P C 0.652 178.032 177.300 0.134 0.000 1.150 154 P CA 1.271 64.493 63.100 0.203 0.000 0.843 154 P CB 0.043 31.886 31.700 0.239 0.000 0.787 155 L N -1.913 119.370 121.223 0.100 0.000 2.769 155 L HA 0.237 4.577 4.340 -0.000 0.000 0.240 155 L C 1.270 178.175 176.870 0.059 0.000 1.163 155 L CA -0.331 54.552 54.840 0.072 0.000 0.962 155 L CB -0.330 41.763 42.059 0.057 0.000 1.258 155 L HN 0.050 nan 8.230 nan 0.000 0.513 156 E N 0.000 120.239 120.200 0.066 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.432 56.400 0.054 0.000 0.976 156 E CB 0.000 29.735 29.700 0.058 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440