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 2imj_1_D DATA FIRST_RESID 4 DATA SEQUENCE NAQVRPPLPP FTRESAIEKI RLAEDGWNSR DPERVSLAYT LDTQWRNRAE DATA SEQUENCE FAHNREEAKA FLTRKWAKEL DYRLIKELWA FTDNRIAVRY AYEWHDDSGN DATA SEQUENCE WFRSYGNENW EFDEQGLXAR RFACINDXPI KAQERKFHWP LGRRPDDHPG DATA SEQUENCE LSE 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 0.001 0.000 1.280 4 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 4 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 5 A N 1.556 124.377 122.820 0.001 0.000 2.301 5 A HA 0.441 4.761 4.320 0.000 0.000 0.298 5 A C -0.106 177.481 177.584 0.004 0.000 1.185 5 A CA -0.205 51.834 52.037 0.004 0.000 0.830 5 A CB 0.386 19.388 19.000 0.004 0.000 1.112 5 A HN 0.403 nan 8.150 nan 0.000 0.508 6 Q N 1.808 121.612 119.800 0.007 0.000 2.301 6 Q HA 0.308 4.648 4.340 0.000 0.000 0.262 6 Q C -1.101 174.904 176.000 0.009 0.000 1.168 6 Q CA 0.316 56.124 55.803 0.007 0.000 0.908 6 Q CB 0.215 28.960 28.738 0.012 0.000 1.348 6 Q HN 0.527 nan 8.270 nan 0.000 0.441 7 V N 4.961 124.877 119.914 0.003 0.000 2.588 7 V HA 0.458 4.578 4.120 0.000 0.000 0.304 7 V C -0.417 175.674 176.094 -0.005 0.000 1.042 7 V CA -0.735 61.566 62.300 0.002 0.000 0.877 7 V CB 2.020 33.841 31.823 -0.003 0.000 0.996 7 V HN 0.665 nan 8.190 nan 0.000 0.425 8 R N 5.171 125.667 120.500 -0.006 0.000 2.487 8 R HA 0.381 4.721 4.340 0.000 0.000 0.288 8 R C -2.797 173.486 176.300 -0.028 0.000 1.394 8 R CA -1.478 54.611 56.100 -0.018 0.000 1.155 8 R CB 2.205 32.491 30.300 -0.023 0.000 1.156 8 R HN 0.481 nan 8.270 nan 0.000 0.553 9 P HA 0.188 nan 4.420 nan 0.000 0.274 9 P C -2.484 174.798 177.300 -0.031 0.000 1.246 9 P CA -1.442 61.642 63.100 -0.026 0.000 0.795 9 P CB 0.263 31.950 31.700 -0.022 0.000 1.006 10 P HA 0.209 nan 4.420 nan 0.000 0.269 10 P C -0.445 176.882 177.300 0.046 0.000 1.215 10 P CA 0.265 63.388 63.100 0.039 0.000 0.780 10 P CB 0.330 32.095 31.700 0.108 0.000 0.898 11 L N 3.252 124.437 121.223 -0.065 0.000 2.334 11 L HA 0.578 4.918 4.340 0.000 0.000 0.270 11 L C -2.077 174.458 176.870 -0.560 0.000 1.018 11 L CA -2.406 52.308 54.840 -0.210 0.000 0.811 11 L CB 1.636 43.617 42.059 -0.131 0.000 1.271 11 L HN 0.246 nan 8.230 nan 0.000 0.443 12 P HA 0.238 nan 4.420 nan 0.000 0.276 12 P C -2.647 174.419 177.300 -0.391 0.000 1.244 12 P CA -1.411 61.127 63.100 -0.936 0.000 0.801 12 P CB -0.046 31.269 31.700 -0.642 0.000 1.006 13 P HA 0.235 nan 4.420 nan 0.000 0.276 13 P C -0.665 176.485 177.300 -0.250 0.000 1.230 13 P CA -0.009 62.952 63.100 -0.232 0.000 0.776 13 P CB 0.310 31.985 31.700 -0.041 0.000 0.888 14 F N 0.898 120.900 119.950 0.088 0.000 2.380 14 F HA 0.341 4.868 4.527 -0.000 0.000 0.325 14 F C 1.776 177.572 175.800 -0.006 0.000 1.136 14 F CA 0.126 58.118 58.000 -0.013 0.000 1.171 14 F CB 0.452 39.407 39.000 -0.075 0.000 1.230 14 F HN 0.313 nan 8.300 nan 0.000 0.554 15 T N -1.948 112.625 114.554 0.030 0.000 2.938 15 T HA 0.389 4.739 4.350 0.000 0.000 0.285 15 T C 1.063 175.444 174.700 -0.532 0.000 1.028 15 T CA -0.897 61.174 62.100 -0.049 0.000 1.005 15 T CB 1.641 70.510 68.868 0.001 0.000 1.157 15 T HN 0.634 nan 8.240 nan 0.000 0.550 16 R N 0.183 120.450 120.500 -0.388 0.000 2.073 16 R HA -0.128 4.212 4.340 0.000 0.000 0.234 16 R C 2.314 178.416 176.300 -0.330 0.000 1.134 16 R CA 2.027 57.831 56.100 -0.493 0.000 0.952 16 R CB -0.362 29.927 30.300 -0.019 0.000 0.850 16 R HN 0.917 nan 8.270 nan 0.000 0.433 17 E N -0.037 120.059 120.200 -0.173 0.000 2.077 17 E HA -0.179 4.171 4.350 0.000 0.000 0.193 17 E C 1.763 178.285 176.600 -0.130 0.000 0.989 17 E CA 1.702 58.031 56.400 -0.119 0.000 0.800 17 E CB -0.055 29.607 29.700 -0.064 0.000 0.746 17 E HN 0.445 nan 8.360 nan 0.000 0.452 18 S N 0.078 115.707 115.700 -0.118 0.000 2.428 18 S HA 0.015 4.485 4.470 0.000 0.000 0.230 18 S C 2.110 176.619 174.600 -0.152 0.000 1.014 18 S CA 0.744 58.908 58.200 -0.060 0.000 0.957 18 S CB 0.004 63.239 63.200 0.058 0.000 0.784 18 S HN 0.386 nan 8.310 nan 0.000 0.499 19 A N 2.071 124.697 122.820 -0.324 0.000 1.898 19 A HA 0.193 4.513 4.320 0.000 0.000 0.216 19 A C 2.197 179.595 177.584 -0.310 0.000 1.181 19 A CA 1.230 52.963 52.037 -0.507 0.000 0.620 19 A CB -0.766 17.811 19.000 -0.704 0.000 0.819 19 A HN 0.568 nan 8.150 nan 0.000 0.442 20 I N -0.374 120.056 120.570 -0.233 0.000 2.286 20 I HA -0.255 3.915 4.170 0.000 0.000 0.248 20 I C 2.467 178.526 176.117 -0.097 0.000 1.115 20 I CA 1.492 62.712 61.300 -0.134 0.000 1.392 20 I CB -0.399 37.538 38.000 -0.105 0.000 1.065 20 I HN 0.444 nan 8.210 nan 0.000 0.418 21 E N 0.658 120.795 120.200 -0.104 0.000 2.072 21 E HA -0.269 4.081 4.350 0.000 0.000 0.191 21 E C 2.073 178.631 176.600 -0.070 0.000 0.985 21 E CA 1.049 57.405 56.400 -0.073 0.000 0.801 21 E CB -0.014 29.648 29.700 -0.064 0.000 0.750 21 E HN 0.176 nan 8.360 nan 0.000 0.452 22 K N 1.253 121.579 120.400 -0.123 0.000 2.063 22 K HA -0.140 4.180 4.320 0.000 0.000 0.208 22 K C 1.799 178.418 176.600 0.032 0.000 1.048 22 K CA 1.187 57.392 56.287 -0.138 0.000 0.928 22 K CB -0.253 32.008 32.500 -0.399 0.000 0.713 22 K HN 0.086 nan 8.250 nan 0.000 0.442 23 I N 0.033 120.655 120.570 0.085 0.000 2.252 23 I HA -0.244 3.926 4.170 0.000 0.000 0.245 23 I C 2.530 178.724 176.117 0.129 0.000 1.102 23 I CA 0.823 62.252 61.300 0.214 0.000 1.385 23 I CB -0.217 37.813 38.000 0.051 0.000 1.064 23 I HN 0.122 nan 8.210 nan 0.000 0.414 24 R N 1.024 121.546 120.500 0.036 0.000 2.081 24 R HA -0.092 4.248 4.340 0.000 0.000 0.235 24 R C 2.234 178.549 176.300 0.025 0.000 1.131 24 R CA 1.467 57.572 56.100 0.008 0.000 0.960 24 R CB -0.748 29.535 30.300 -0.029 0.000 0.856 24 R HN 0.376 nan 8.270 nan 0.000 0.436 25 L N -0.159 121.077 121.223 0.022 0.000 2.083 25 L HA -0.142 4.198 4.340 0.000 0.000 0.209 25 L C 2.596 179.510 176.870 0.073 0.000 1.083 25 L CA 1.370 56.224 54.840 0.023 0.000 0.752 25 L CB -0.601 41.453 42.059 -0.007 0.000 0.899 25 L HN 0.153 nan 8.230 nan 0.000 0.433 26 A N -0.216 122.668 122.820 0.107 0.000 1.898 26 A HA -0.243 4.077 4.320 0.000 0.000 0.216 26 A C 2.292 180.061 177.584 0.308 0.000 1.181 26 A CA 1.698 53.852 52.037 0.194 0.000 0.620 26 A CB -0.502 18.574 19.000 0.126 0.000 0.819 26 A HN 0.461 nan 8.150 nan 0.000 0.442 27 E N -0.084 120.236 120.200 0.199 0.000 2.085 27 E HA -0.264 4.086 4.350 0.000 0.000 0.194 27 E C 1.233 177.950 176.600 0.194 0.000 0.994 27 E CA 1.534 58.035 56.400 0.168 0.000 0.801 27 E CB -0.184 29.552 29.700 0.059 0.000 0.743 27 E HN 0.535 nan 8.360 nan 0.000 0.453 28 D N -0.265 120.205 120.400 0.116 0.000 2.117 28 D HA -0.126 4.514 4.640 0.000 0.000 0.197 28 D C 1.806 178.182 176.300 0.126 0.000 0.987 28 D CA 1.324 55.373 54.000 0.081 0.000 0.829 28 D CB -0.732 40.084 40.800 0.027 0.000 0.961 28 D HN 0.380 nan 8.370 nan 0.000 0.460 29 G N -0.057 108.845 108.800 0.169 0.000 2.433 29 G HA2 -0.240 3.720 3.960 0.000 0.000 0.216 29 G HA3 -0.240 3.720 3.960 0.000 0.000 0.216 29 G C 1.306 176.305 174.900 0.165 0.000 1.186 29 G CA 0.429 45.611 45.100 0.136 0.000 0.779 29 G HN 0.248 nan 8.290 nan 0.000 0.543 30 W N 1.100 122.492 121.300 0.154 0.000 2.425 30 W HA 0.084 4.744 4.660 0.000 0.000 0.277 30 W C 2.171 178.790 176.519 0.167 0.000 1.231 30 W CA 0.609 58.111 57.345 0.262 0.000 1.248 30 W CB -0.171 29.517 29.460 0.381 0.000 1.117 30 W HN 0.118 nan 8.180 nan 0.000 0.568 31 N N -0.153 118.778 118.700 0.384 0.000 2.571 31 N HA -0.099 4.641 4.740 0.000 0.000 0.189 31 N C 1.684 177.231 175.510 0.061 0.000 1.154 31 N CA 1.380 54.613 53.050 0.305 0.000 0.907 31 N CB -0.316 38.355 38.487 0.306 0.000 0.977 31 N HN 0.196 nan 8.380 nan 0.000 0.449 32 S N -0.019 115.634 115.700 -0.078 0.000 2.501 32 S HA 0.077 4.547 4.470 0.000 0.000 0.220 32 S C 0.823 175.157 174.600 -0.444 0.000 0.997 32 S CA -0.122 57.971 58.200 -0.179 0.000 0.919 32 S CB 0.199 63.318 63.200 -0.134 0.000 0.778 32 S HN 0.171 nan 8.310 nan 0.000 0.523 33 R N 1.086 121.044 120.500 -0.903 0.000 3.627 33 R HA -0.133 4.207 4.340 0.000 0.000 0.281 33 R C -0.971 174.678 176.300 -1.085 0.000 1.140 33 R CA 1.058 56.010 56.100 -1.914 0.000 0.761 33 R CB -2.079 27.379 30.300 -1.403 0.000 1.181 33 R HN 0.528 nan 8.270 nan 0.000 0.472 34 D N -0.655 119.373 120.400 -0.620 0.000 2.460 34 D HA 0.210 4.850 4.640 0.000 0.000 0.232 34 D C -1.666 174.588 176.300 -0.077 0.000 1.079 34 D CA -2.545 51.309 54.000 -0.243 0.000 0.864 34 D CB 1.380 42.074 40.800 -0.176 0.000 1.048 34 D HN -0.153 nan 8.370 nan 0.000 0.523 35 P HA -0.188 nan 4.420 nan 0.000 0.215 35 P C 1.100 178.376 177.300 -0.041 0.000 1.157 35 P CA 1.173 64.292 63.100 0.032 0.000 0.874 35 P CB 0.490 32.185 31.700 -0.008 0.000 0.790 36 E N 0.029 120.202 120.200 -0.044 0.000 2.031 36 E HA -0.227 4.123 4.350 0.000 0.000 0.193 36 E C 2.230 178.809 176.600 -0.035 0.000 0.994 36 E CA 1.513 57.888 56.400 -0.043 0.000 0.800 36 E CB -0.739 28.936 29.700 -0.041 0.000 0.752 36 E HN -0.040 nan 8.360 nan 0.000 0.447 37 R N -0.178 120.296 120.500 -0.044 0.000 2.083 37 R HA -0.139 4.201 4.340 0.000 0.000 0.237 37 R C 2.242 178.524 176.300 -0.030 0.000 1.137 37 R CA 1.925 58.001 56.100 -0.040 0.000 0.951 37 R CB -0.496 29.770 30.300 -0.056 0.000 0.851 37 R HN 0.207 nan 8.270 nan 0.000 0.434 38 V N 1.240 121.120 119.914 -0.057 0.000 2.343 38 V HA -0.248 3.872 4.120 0.000 0.000 0.247 38 V C 2.474 178.635 176.094 0.113 0.000 1.051 38 V CA 2.046 64.306 62.300 -0.067 0.000 1.036 38 V CB -0.531 31.109 31.823 -0.306 0.000 0.654 38 V HN 0.651 nan 8.190 nan 0.000 0.451 39 S N 0.250 115.995 115.700 0.074 0.000 2.442 39 S HA -0.120 4.350 4.470 0.000 0.000 0.236 39 S C 1.833 176.558 174.600 0.208 0.000 1.007 39 S CA 1.326 59.624 58.200 0.163 0.000 0.965 39 S CB -0.711 62.480 63.200 -0.015 0.000 0.773 39 S HN 0.568 nan 8.310 nan 0.000 0.504 40 L N 0.760 122.037 121.223 0.091 0.000 2.456 40 L HA 0.099 4.439 4.340 0.000 0.000 0.224 40 L C 2.781 179.658 176.870 0.011 0.000 1.148 40 L CA 0.791 55.658 54.840 0.045 0.000 0.825 40 L CB -0.631 41.433 42.059 0.010 0.000 0.937 40 L HN 0.489 nan 8.230 nan 0.000 0.450 41 A N -1.262 121.530 122.820 -0.047 0.000 2.208 41 A HA 0.045 4.365 4.320 0.000 0.000 0.209 41 A C 0.240 177.542 177.584 -0.470 0.000 1.161 41 A CA 0.279 52.154 52.037 -0.271 0.000 0.782 41 A CB -0.234 18.524 19.000 -0.403 0.000 0.816 41 A HN 0.268 nan 8.150 nan 0.000 0.477 42 Y N 0.179 120.532 120.300 0.087 0.000 2.420 42 Y HA 0.431 4.981 4.550 0.000 0.000 0.334 42 Y C 1.193 177.131 175.900 0.063 0.000 1.094 42 Y CA -0.586 57.578 58.100 0.106 0.000 1.126 42 Y CB 0.923 39.504 38.460 0.203 0.000 1.217 42 Y HN 0.126 nan 8.280 nan 0.000 0.462 43 T N -0.860 113.806 114.554 0.185 0.000 2.855 43 T HA 0.076 4.426 4.350 0.000 0.000 0.314 43 T C 1.156 175.913 174.700 0.095 0.000 1.077 43 T CA -0.428 61.740 62.100 0.113 0.000 1.095 43 T CB 0.511 69.438 68.868 0.098 0.000 0.987 43 T HN 0.711 nan 8.240 nan 0.000 0.546 44 L N 0.772 122.028 121.223 0.056 0.000 2.131 44 L HA -0.024 4.316 4.340 0.000 0.000 0.210 44 L C 1.684 178.566 176.870 0.020 0.000 1.092 44 L CA 1.414 56.272 54.840 0.029 0.000 0.759 44 L CB -0.419 41.651 42.059 0.019 0.000 0.903 44 L HN 0.828 nan 8.230 nan 0.000 0.435 45 D N -2.084 118.339 120.400 0.038 0.000 2.615 45 D HA 0.005 4.645 4.640 0.000 0.000 0.236 45 D C 0.624 176.957 176.300 0.055 0.000 1.233 45 D CA -0.227 53.797 54.000 0.039 0.000 0.829 45 D CB -0.436 40.390 40.800 0.044 0.000 1.024 45 D HN -0.170 nan 8.370 nan 0.000 0.490 46 T N 0.816 115.406 114.554 0.059 0.000 2.946 46 T HA 0.016 4.366 4.350 0.000 0.000 0.311 46 T C -0.172 174.572 174.700 0.073 0.000 1.063 46 T CA 0.136 62.305 62.100 0.115 0.000 1.139 46 T CB 0.438 69.439 68.868 0.221 0.000 0.994 46 T HN 0.054 nan 8.240 nan 0.000 0.547 47 Q N 3.544 123.423 119.800 0.132 0.000 2.333 47 Q HA 0.340 4.680 4.340 0.000 0.000 0.268 47 Q C -1.199 174.866 176.000 0.108 0.000 1.007 47 Q CA -0.384 55.458 55.803 0.065 0.000 0.810 47 Q CB 1.477 30.248 28.738 0.055 0.000 1.264 47 Q HN 0.639 nan 8.270 nan 0.000 0.452 48 W N 1.532 122.634 121.300 -0.330 0.000 2.864 48 W HA 0.548 5.208 4.660 0.000 0.000 0.343 48 W C 0.054 176.354 176.519 -0.364 0.000 1.109 48 W CA -0.807 56.300 57.345 -0.398 0.000 1.192 48 W CB 1.494 30.708 29.460 -0.409 0.000 1.426 48 W HN 0.374 nan 8.180 nan 0.000 0.529 49 R N 2.779 123.168 120.500 -0.185 0.000 2.500 49 R HA 0.329 4.669 4.340 0.000 0.000 0.299 49 R C -1.399 174.710 176.300 -0.319 0.000 1.038 49 R CA -0.473 55.383 56.100 -0.407 0.000 0.903 49 R CB 0.811 30.923 30.300 -0.313 0.000 1.177 49 R HN 0.606 nan 8.270 nan 0.000 0.455 50 N N 3.499 121.965 118.700 -0.389 0.000 2.518 50 N HA 0.311 5.051 4.740 0.000 0.000 0.254 50 N C -0.289 175.063 175.510 -0.263 0.000 0.979 50 N CA -0.343 52.509 53.050 -0.330 0.000 0.930 50 N CB 0.662 38.788 38.487 -0.602 0.000 1.152 50 N HN 0.779 nan 8.380 nan 0.000 0.505 51 R N 1.564 121.973 120.500 -0.152 0.000 3.988 51 R HA -0.283 4.057 4.340 0.000 0.000 0.345 51 R C -0.070 176.129 176.300 -0.168 0.000 0.241 51 R CA 1.613 57.653 56.100 -0.099 0.000 1.136 51 R CB -1.534 28.746 30.300 -0.033 0.000 1.014 51 R HN 0.545 nan 8.270 nan 0.000 0.555 52 A N 1.688 124.433 122.820 -0.126 0.000 2.500 52 A HA 0.242 4.562 4.320 0.000 0.000 0.267 52 A C 0.010 177.515 177.584 -0.133 0.000 1.290 52 A CA -0.126 51.844 52.037 -0.111 0.000 0.928 52 A CB 0.110 19.116 19.000 0.011 0.000 1.066 52 A HN 0.340 nan 8.150 nan 0.000 0.516 53 E N -0.835 119.202 120.200 -0.272 0.000 2.212 53 E HA 0.643 4.993 4.350 0.000 0.000 0.270 53 E C -1.564 174.770 176.600 -0.445 0.000 0.956 53 E CA -0.505 55.789 56.400 -0.176 0.000 0.825 53 E CB 1.336 30.963 29.700 -0.121 0.000 1.167 53 E HN 0.316 nan 8.360 nan 0.000 0.400 54 F N 0.531 120.431 119.950 -0.082 0.000 2.577 54 F HA 0.669 5.196 4.527 -0.000 0.000 0.318 54 F C -0.073 175.560 175.800 -0.279 0.000 1.065 54 F CA -0.769 57.132 58.000 -0.166 0.000 0.929 54 F CB 2.033 40.960 39.000 -0.122 0.000 1.237 54 F HN 0.395 nan 8.300 nan 0.000 0.468 55 A N 0.545 123.204 122.820 -0.269 0.000 2.422 55 A HA 0.691 5.011 4.320 0.000 0.000 0.302 55 A C -1.216 176.037 177.584 -0.552 0.000 1.041 55 A CA -0.534 51.272 52.037 -0.384 0.000 0.708 55 A CB 0.653 19.323 19.000 -0.549 0.000 1.257 55 A HN 0.958 nan 8.150 nan 0.000 0.414 56 H N 0.588 119.608 119.070 -0.085 0.000 2.784 56 H HA 0.261 4.817 4.556 0.000 0.000 0.273 56 H C -0.210 175.073 175.328 -0.075 0.000 1.112 56 H CA 0.447 56.466 56.048 -0.047 0.000 1.162 56 H CB 0.381 30.132 29.762 -0.019 0.000 1.586 56 H HN 0.801 nan 8.280 nan 0.000 0.548 57 N N -1.818 116.832 118.700 -0.083 0.000 3.185 57 N HA 0.067 4.807 4.740 0.000 0.000 0.238 57 N C 0.246 175.635 175.510 -0.201 0.000 1.451 57 N CA -1.019 51.978 53.050 -0.089 0.000 0.888 57 N CB 1.208 39.673 38.487 -0.037 0.000 1.413 57 N HN -0.100 nan 8.380 nan 0.000 0.511 58 R N -0.354 120.061 120.500 -0.142 0.000 2.105 58 R HA -0.191 4.149 4.340 0.000 0.000 0.239 58 R C 1.075 177.250 176.300 -0.209 0.000 1.135 58 R CA 1.986 57.983 56.100 -0.171 0.000 0.967 58 R CB -0.144 30.124 30.300 -0.053 0.000 0.861 58 R HN 0.739 nan 8.270 nan 0.000 0.442 59 E N 0.760 120.872 120.200 -0.146 0.000 2.077 59 E HA -0.179 4.171 4.350 0.000 0.000 0.193 59 E C 1.561 178.058 176.600 -0.172 0.000 0.989 59 E CA 1.777 58.097 56.400 -0.133 0.000 0.800 59 E CB 0.039 29.687 29.700 -0.086 0.000 0.746 59 E HN 0.451 nan 8.360 nan 0.000 0.452 60 E N -0.263 119.822 120.200 -0.191 0.000 2.106 60 E HA -0.147 4.203 4.350 0.000 0.000 0.192 60 E C 2.026 178.431 176.600 -0.325 0.000 0.984 60 E CA 0.813 57.095 56.400 -0.197 0.000 0.806 60 E CB -0.167 29.442 29.700 -0.152 0.000 0.750 60 E HN 0.354 nan 8.360 nan 0.000 0.458 61 A N 2.046 124.526 122.820 -0.566 0.000 1.902 61 A HA -0.223 4.097 4.320 0.000 0.000 0.217 61 A C 2.104 179.366 177.584 -0.537 0.000 1.181 61 A CA 1.626 53.087 52.037 -0.961 0.000 0.623 61 A CB -0.384 17.652 19.000 -1.606 0.000 0.818 61 A HN 0.073 nan 8.150 nan 0.000 0.443 62 K N -0.271 119.907 120.400 -0.371 0.000 2.097 62 K HA -0.102 4.218 4.320 0.000 0.000 0.206 62 K C 2.111 178.590 176.600 -0.201 0.000 1.049 62 K CA 1.245 57.388 56.287 -0.240 0.000 0.933 62 K CB -0.326 32.075 32.500 -0.165 0.000 0.717 62 K HN 0.365 nan 8.250 nan 0.000 0.442 63 A N 0.794 123.510 122.820 -0.173 0.000 1.902 63 A HA -0.164 4.156 4.320 0.000 0.000 0.217 63 A C 1.971 179.463 177.584 -0.154 0.000 1.181 63 A CA 1.378 53.334 52.037 -0.135 0.000 0.623 63 A CB -0.801 18.141 19.000 -0.096 0.000 0.818 63 A HN 0.558 nan 8.150 nan 0.000 0.443 64 F N 0.793 120.585 119.950 -0.264 0.000 2.102 64 F HA -0.145 4.382 4.527 0.000 0.000 0.298 64 F C 1.810 177.426 175.800 -0.306 0.000 1.105 64 F CA 1.765 59.614 58.000 -0.251 0.000 1.239 64 F CB -0.401 38.446 39.000 -0.255 0.000 0.991 64 F HN 0.137 nan 8.300 nan 0.000 0.474 65 L N -0.257 120.607 121.223 -0.599 0.000 2.083 65 L HA -0.228 4.112 4.340 0.000 0.000 0.209 65 L C 2.364 178.859 176.870 -0.624 0.000 1.083 65 L CA 1.772 56.120 54.840 -0.820 0.000 0.752 65 L CB -1.287 40.465 42.059 -0.512 0.000 0.899 65 L HN 0.182 nan 8.230 nan 0.000 0.433 66 T N -0.651 113.693 114.554 -0.350 0.000 2.708 66 T HA -0.165 4.185 4.350 0.000 0.000 0.266 66 T C 2.036 176.579 174.700 -0.261 0.000 1.037 66 T CA 1.205 63.184 62.100 -0.202 0.000 1.146 66 T CB -0.161 68.624 68.868 -0.139 0.000 0.865 66 T HN 0.299 nan 8.240 nan 0.000 0.435 67 R N 0.914 121.207 120.500 -0.345 0.000 2.096 67 R HA -0.030 4.310 4.340 0.000 0.000 0.235 67 R C 2.573 178.604 176.300 -0.448 0.000 1.127 67 R CA 1.153 57.060 56.100 -0.322 0.000 0.968 67 R CB -0.233 29.900 30.300 -0.278 0.000 0.861 67 R HN 0.372 nan 8.270 nan 0.000 0.440 68 K N 0.362 120.291 120.400 -0.786 0.000 2.009 68 K HA -0.180 4.140 4.320 0.000 0.000 0.210 68 K C 1.368 177.544 176.600 -0.707 0.000 1.049 68 K CA 1.430 57.149 56.287 -0.946 0.000 0.929 68 K CB -0.019 31.569 32.500 -1.520 0.000 0.714 68 K HN 0.235 nan 8.250 nan 0.000 0.440 69 W N 0.117 121.172 121.300 -0.407 0.000 3.180 69 W HA 0.175 4.835 4.660 -0.000 0.000 0.254 69 W C 1.669 178.057 176.519 -0.218 0.000 1.318 69 W CA 0.370 57.522 57.345 -0.321 0.000 1.608 69 W CB -0.189 29.078 29.460 -0.322 0.000 1.124 69 W HN 0.287 nan 8.180 nan 0.000 0.694 70 A N -0.094 122.690 122.820 -0.060 0.000 2.081 70 A HA -0.062 4.258 4.320 0.000 0.000 0.214 70 A C 2.064 179.619 177.584 -0.049 0.000 1.158 70 A CA 1.107 53.117 52.037 -0.045 0.000 0.724 70 A CB -0.108 18.849 19.000 -0.072 0.000 0.826 70 A HN 0.201 nan 8.150 nan 0.000 0.463 71 K N 0.150 120.486 120.400 -0.106 0.000 2.240 71 K HA 0.081 4.401 4.320 0.000 0.000 0.202 71 K C -0.229 176.338 176.600 -0.054 0.000 1.053 71 K CA 0.280 56.514 56.287 -0.088 0.000 0.973 71 K CB 0.196 32.594 32.500 -0.169 0.000 0.924 71 K HN 0.424 nan 8.250 nan 0.000 0.477 72 E N 2.609 122.702 120.200 -0.177 0.000 2.001 72 E HA 0.186 4.536 4.350 0.000 0.000 0.279 72 E C -0.853 175.848 176.600 0.168 0.000 1.045 72 E CA -0.254 56.099 56.400 -0.079 0.000 0.833 72 E CB 1.013 30.440 29.700 -0.454 0.000 1.077 72 E HN 0.235 nan 8.360 nan 0.000 0.397 73 L N 2.646 123.914 121.223 0.074 0.000 2.357 73 L HA 0.244 4.584 4.340 0.000 0.000 0.273 73 L C 0.400 177.184 176.870 -0.143 0.000 1.080 73 L CA -0.706 54.030 54.840 -0.174 0.000 0.803 73 L CB 0.670 42.388 42.059 -0.569 0.000 1.174 73 L HN 0.495 nan 8.230 nan 0.000 0.443 74 D N 0.793 121.210 120.400 0.029 0.000 2.708 74 D HA -0.275 4.365 4.640 0.000 0.000 0.236 74 D C -0.503 176.004 176.300 0.344 0.000 1.146 74 D CA 0.838 54.958 54.000 0.200 0.000 0.662 74 D CB -0.891 40.113 40.800 0.341 0.000 1.059 74 D HN 0.446 nan 8.370 nan 0.000 0.428 75 Y N 1.097 121.520 120.300 0.205 0.000 2.544 75 Y HA 0.210 4.760 4.550 0.000 0.000 0.330 75 Y C 0.486 176.533 175.900 0.245 0.000 1.136 75 Y CA 0.239 58.528 58.100 0.315 0.000 1.417 75 Y CB 0.563 39.212 38.460 0.315 0.000 1.229 75 Y HN -0.052 nan 8.280 nan 0.000 0.532 76 R N 6.703 127.214 120.500 0.019 0.000 2.532 76 R HA 0.508 4.848 4.340 0.000 0.000 0.297 76 R C -1.934 174.385 176.300 0.031 0.000 0.984 76 R CA -1.133 54.950 56.100 -0.028 0.000 0.884 76 R CB 1.897 31.983 30.300 -0.356 0.000 1.182 76 R HN 0.705 nan 8.270 nan 0.000 0.442 77 L N 3.842 125.145 121.223 0.134 0.000 2.354 77 L HA 0.675 5.015 4.340 0.000 0.000 0.269 77 L C -1.358 175.560 176.870 0.080 0.000 1.005 77 L CA -0.466 54.448 54.840 0.124 0.000 0.819 77 L CB 1.853 43.979 42.059 0.111 0.000 1.311 77 L HN 0.590 nan 8.230 nan 0.000 0.423 78 I N 3.898 124.473 120.570 0.009 0.000 2.512 78 I HA 0.413 4.583 4.170 0.000 0.000 0.287 78 I C -0.715 175.441 176.117 0.064 0.000 1.069 78 I CA -0.699 60.543 61.300 -0.096 0.000 1.056 78 I CB 1.796 39.636 38.000 -0.267 0.000 1.229 78 I HN 0.582 nan 8.210 nan 0.000 0.429 79 K N 5.017 125.435 120.400 0.030 0.000 2.208 79 K HA 0.682 5.002 4.320 0.000 0.000 0.247 79 K C -0.867 175.757 176.600 0.040 0.000 0.953 79 K CA -0.818 55.504 56.287 0.059 0.000 0.837 79 K CB 2.731 35.236 32.500 0.008 0.000 1.131 79 K HN 0.523 nan 8.250 nan 0.000 0.431 80 E N 2.022 122.254 120.200 0.053 0.000 2.352 80 E HA 0.147 4.497 4.350 0.000 0.000 0.280 80 E C -1.625 175.007 176.600 0.053 0.000 0.930 80 E CA -0.846 55.586 56.400 0.053 0.000 0.765 80 E CB 1.561 31.319 29.700 0.097 0.000 1.219 80 E HN 0.366 nan 8.360 nan 0.000 0.434 81 L N 4.916 126.160 121.223 0.035 0.000 2.485 81 L HA 0.098 4.438 4.340 0.000 0.000 0.275 81 L C 0.146 177.118 176.870 0.170 0.000 1.207 81 L CA 0.739 55.608 54.840 0.048 0.000 0.855 81 L CB 0.466 42.533 42.059 0.014 0.000 1.114 81 L HN 0.769 nan 8.230 nan 0.000 0.485 82 W N 5.223 126.510 121.300 -0.022 0.000 3.227 82 W HA 0.528 5.188 4.660 0.000 0.000 0.246 82 W C -0.284 176.255 176.519 0.034 0.000 1.007 82 W CA 0.510 57.854 57.345 -0.002 0.000 1.925 82 W CB 0.478 29.923 29.460 -0.026 0.000 1.062 82 W HN 0.706 nan 8.180 nan 0.000 0.649 83 A N 0.412 123.309 122.820 0.127 0.000 2.610 83 A HA 0.602 4.922 4.320 0.000 0.000 0.291 83 A C -1.829 175.882 177.584 0.211 0.000 1.086 83 A CA -0.498 51.564 52.037 0.043 0.000 0.677 83 A CB 0.755 19.730 19.000 -0.041 0.000 1.278 83 A HN 0.426 nan 8.150 nan 0.000 0.414 84 F N -1.535 118.431 119.950 0.028 0.000 2.654 84 F HA 0.876 5.403 4.527 0.000 0.000 0.308 84 F C -0.722 175.144 175.800 0.111 0.000 1.108 84 F CA -0.644 57.408 58.000 0.087 0.000 0.957 84 F CB 1.931 40.980 39.000 0.081 0.000 1.309 84 F HN 0.464 nan 8.300 nan 0.000 0.446 85 T N 2.830 117.510 114.554 0.210 0.000 3.335 85 T HA 0.329 4.679 4.350 0.000 0.000 0.321 85 T C -0.767 174.082 174.700 0.248 0.000 0.960 85 T CA -0.476 61.686 62.100 0.104 0.000 1.034 85 T CB 1.234 70.121 68.868 0.031 0.000 1.040 85 T HN 0.877 nan 8.240 nan 0.000 0.454 86 D N 2.904 123.455 120.400 0.252 0.000 4.259 86 D HA -0.227 4.413 4.640 0.000 0.000 0.150 86 D C 1.024 177.478 176.300 0.257 0.000 0.731 86 D CA 2.037 56.157 54.000 0.201 0.000 1.138 86 D CB -0.834 40.044 40.800 0.130 0.000 0.540 86 D HN 0.682 nan 8.370 nan 0.000 0.507 87 N N 1.976 120.828 118.700 0.253 0.000 2.235 87 N HA 0.050 4.790 4.740 0.000 0.000 0.209 87 N C -0.049 175.838 175.510 0.629 0.000 1.122 87 N CA 0.221 53.482 53.050 0.351 0.000 0.845 87 N CB 0.385 39.005 38.487 0.222 0.000 1.004 87 N HN 0.320 nan 8.380 nan 0.000 0.499 88 R N 0.257 121.082 120.500 0.542 0.000 2.637 88 R HA 0.628 4.968 4.340 0.000 0.000 0.291 88 R C -0.587 175.999 176.300 0.476 0.000 0.963 88 R CA -0.599 55.788 56.100 0.477 0.000 0.901 88 R CB 2.049 32.529 30.300 0.301 0.000 1.160 88 R HN 0.057 nan 8.270 nan 0.000 0.457 89 I N 1.102 121.917 120.570 0.408 0.000 2.619 89 I HA 0.452 4.622 4.170 0.000 0.000 0.292 89 I C -0.652 175.489 176.117 0.040 0.000 1.100 89 I CA -0.995 60.448 61.300 0.239 0.000 1.043 89 I CB 2.304 40.412 38.000 0.180 0.000 1.239 89 I HN 0.606 nan 8.210 nan 0.000 0.420 90 A N 6.009 128.841 122.820 0.020 0.000 2.287 90 A HA 0.822 5.142 4.320 0.000 0.000 0.317 90 A C -0.831 176.691 177.584 -0.102 0.000 1.220 90 A CA -0.478 51.541 52.037 -0.029 0.000 0.835 90 A CB 1.101 20.190 19.000 0.148 0.000 1.180 90 A HN 0.426 nan 8.150 nan 0.000 0.500 91 V N 3.077 122.812 119.914 -0.297 0.000 2.680 91 V HA 0.531 4.651 4.120 0.000 0.000 0.309 91 V C 0.091 176.151 176.094 -0.057 0.000 1.052 91 V CA -0.704 61.435 62.300 -0.270 0.000 0.908 91 V CB 1.887 33.279 31.823 -0.718 0.000 1.001 91 V HN 0.982 nan 8.190 nan 0.000 0.431 92 R N 2.633 123.162 120.500 0.047 0.000 2.604 92 R HA 0.769 5.109 4.340 0.000 0.000 0.287 92 R C -1.378 175.053 176.300 0.218 0.000 0.970 92 R CA -0.528 55.612 56.100 0.066 0.000 0.946 92 R CB 1.930 32.244 30.300 0.023 0.000 1.127 92 R HN 0.824 nan 8.270 nan 0.000 0.473 93 Y N -1.462 118.846 120.300 0.013 0.000 2.725 93 Y HA 0.809 5.359 4.550 -0.000 0.000 0.333 93 Y C -1.826 174.131 175.900 0.095 0.000 1.242 93 Y CA -1.413 56.722 58.100 0.059 0.000 1.059 93 Y CB 1.212 39.703 38.460 0.051 0.000 1.306 93 Y HN 0.649 nan 8.280 nan 0.000 0.454 94 A N 1.319 124.332 122.820 0.323 0.000 2.574 94 A HA 0.790 5.110 4.320 0.000 0.000 0.297 94 A C -2.258 175.607 177.584 0.468 0.000 1.062 94 A CA -0.674 51.457 52.037 0.157 0.000 0.686 94 A CB 1.248 20.284 19.000 0.060 0.000 1.285 94 A HN 1.506 nan 8.150 nan 0.000 0.403 95 Y N -0.904 119.564 120.300 0.281 0.000 2.544 95 Y HA 0.799 5.349 4.550 -0.000 0.000 0.342 95 Y C -0.714 175.375 175.900 0.315 0.000 1.062 95 Y CA -0.959 57.327 58.100 0.311 0.000 1.023 95 Y CB 1.102 39.553 38.460 -0.015 0.000 1.308 95 Y HN 0.634 nan 8.280 nan 0.000 0.457 96 E N 3.904 124.410 120.200 0.509 0.000 2.207 96 E HA 0.503 4.853 4.350 0.000 0.000 0.270 96 E C -1.229 175.812 176.600 0.736 0.000 0.927 96 E CA -0.827 55.815 56.400 0.404 0.000 0.799 96 E CB 2.107 31.835 29.700 0.047 0.000 1.172 96 E HN 0.769 nan 8.360 nan 0.000 0.404 97 W N 0.934 122.543 121.300 0.515 0.000 2.989 97 W HA 0.374 5.034 4.660 -0.000 0.000 0.344 97 W C -1.641 174.905 176.519 0.045 0.000 1.233 97 W CA -0.748 56.797 57.345 0.332 0.000 1.187 97 W CB 0.233 29.928 29.460 0.392 0.000 1.443 97 W HN 0.723 nan 8.180 nan 0.000 0.573 98 H N -0.784 118.119 119.070 -0.278 0.000 2.821 98 H HA 0.607 5.163 4.556 0.000 0.000 0.373 98 H C -0.561 174.759 175.328 -0.015 0.000 1.165 98 H CA -0.559 55.082 56.048 -0.679 0.000 1.154 98 H CB 1.883 30.640 29.762 -1.676 0.000 1.765 98 H HN 0.275 nan 8.280 nan 0.000 0.549 99 D N 0.302 120.819 120.400 0.194 0.000 2.506 99 D HA 0.058 4.698 4.640 0.000 0.000 0.272 99 D C 0.384 176.836 176.300 0.254 0.000 1.214 99 D CA -0.487 53.699 54.000 0.310 0.000 1.067 99 D CB 0.209 41.221 40.800 0.354 0.000 1.117 99 D HN 0.752 nan 8.370 nan 0.000 0.578 100 D N -1.729 118.779 120.400 0.179 0.000 2.392 100 D HA -0.064 4.576 4.640 0.000 0.000 0.228 100 D C 0.778 177.138 176.300 0.100 0.000 1.003 100 D CA 0.365 54.446 54.000 0.135 0.000 0.917 100 D CB -0.175 40.681 40.800 0.093 0.000 0.890 100 D HN 0.139 nan 8.370 nan 0.000 0.532 101 S N -1.142 114.614 115.700 0.093 0.000 2.540 101 S HA 0.397 4.867 4.470 0.000 0.000 0.218 101 S C 1.673 176.267 174.600 -0.010 0.000 0.977 101 S CA 0.035 58.261 58.200 0.044 0.000 0.918 101 S CB 0.617 63.849 63.200 0.053 0.000 0.806 101 S HN 0.607 nan 8.310 nan 0.000 0.496 102 G N 2.174 110.949 108.800 -0.042 0.000 2.157 102 G HA2 -0.239 3.721 3.960 0.000 0.000 0.248 102 G HA3 -0.239 3.721 3.960 0.000 0.000 0.248 102 G C -0.296 174.439 174.900 -0.273 0.000 0.979 102 G CA -0.337 44.626 45.100 -0.230 0.000 0.650 102 G HN 0.550 nan 8.290 nan 0.000 0.529 103 N N -0.300 118.282 118.700 -0.198 0.000 2.472 103 N HA 0.521 5.261 4.740 0.000 0.000 0.277 103 N C -0.200 175.009 175.510 -0.502 0.000 1.081 103 N CA -0.527 52.362 53.050 -0.269 0.000 0.973 103 N CB 0.631 38.988 38.487 -0.217 0.000 1.105 103 N HN 0.326 nan 8.380 nan 0.000 0.470 104 W N 1.960 122.975 121.300 -0.475 0.000 2.375 104 W HA 0.514 5.174 4.660 0.000 0.000 0.336 104 W C -0.460 175.464 176.519 -0.991 0.000 1.160 104 W CA -0.229 56.805 57.345 -0.518 0.000 1.266 104 W CB 0.579 29.858 29.460 -0.302 0.000 1.195 104 W HN 0.316 nan 8.180 nan 0.000 0.599 105 F N 0.647 120.374 119.950 -0.371 0.000 2.631 105 F HA 0.462 4.989 4.527 -0.000 0.000 0.308 105 F C -0.252 175.346 175.800 -0.336 0.000 1.097 105 F CA -1.455 56.261 58.000 -0.473 0.000 0.952 105 F CB 1.994 40.441 39.000 -0.920 0.000 1.307 105 F HN 0.100 nan 8.300 nan 0.000 0.450 106 R N 1.199 121.698 120.500 -0.002 0.000 2.480 106 R HA 0.698 5.038 4.340 0.000 0.000 0.306 106 R C -1.455 174.747 176.300 -0.164 0.000 0.958 106 R CA -0.325 55.687 56.100 -0.147 0.000 0.861 106 R CB 1.598 31.726 30.300 -0.287 0.000 1.171 106 R HN 0.718 nan 8.270 nan 0.000 0.445 107 S N 3.397 118.908 115.700 -0.315 0.000 2.462 107 S HA 0.400 4.870 4.470 0.000 0.000 0.294 107 S C -1.385 172.883 174.600 -0.555 0.000 1.144 107 S CA -0.401 57.560 58.200 -0.397 0.000 1.088 107 S CB 0.734 63.434 63.200 -0.833 0.000 1.009 107 S HN 0.411 nan 8.310 nan 0.000 0.484 108 Y N 1.067 121.232 120.300 -0.225 0.000 2.335 108 Y HA 0.652 5.202 4.550 0.000 0.000 0.338 108 Y C 0.788 176.449 175.900 -0.398 0.000 0.977 108 Y CA -0.540 57.412 58.100 -0.247 0.000 1.114 108 Y CB 1.680 40.046 38.460 -0.157 0.000 1.182 108 Y HN 0.782 nan 8.280 nan 0.000 0.463 109 G N 1.931 110.367 108.800 -0.607 0.000 2.605 109 G HA2 0.568 4.528 3.960 0.000 0.000 0.296 109 G HA3 0.568 4.528 3.960 0.000 0.000 0.296 109 G C -1.568 172.921 174.900 -0.686 0.000 1.304 109 G CA -1.180 43.376 45.100 -0.906 0.000 0.941 109 G HN 0.659 nan 8.290 nan 0.000 0.475 110 N N 0.232 118.738 118.700 -0.322 0.000 2.410 110 N HA 0.364 5.104 4.740 0.000 0.000 0.287 110 N C -1.151 174.384 175.510 0.042 0.000 1.044 110 N CA -0.617 52.361 53.050 -0.120 0.000 0.881 110 N CB 2.136 40.529 38.487 -0.156 0.000 1.405 110 N HN 0.697 nan 8.380 nan 0.000 0.490 111 E N 1.408 121.668 120.200 0.101 0.000 2.248 111 E HA 0.382 4.732 4.350 0.000 0.000 0.267 111 E C -1.422 175.077 176.600 -0.168 0.000 0.877 111 E CA -0.849 55.582 56.400 0.053 0.000 0.759 111 E CB 1.784 31.570 29.700 0.145 0.000 1.182 111 E HN 0.398 nan 8.360 nan 0.000 0.418 112 N N 2.933 121.641 118.700 0.013 0.000 2.392 112 N HA 0.310 5.050 4.740 0.000 0.000 0.283 112 N C -1.392 174.277 175.510 0.265 0.000 1.003 112 N CA -0.767 52.319 53.050 0.060 0.000 0.892 112 N CB 1.048 39.629 38.487 0.156 0.000 1.193 112 N HN 0.389 nan 8.380 nan 0.000 0.487 113 W N 1.044 122.355 121.300 0.018 0.000 2.606 113 W HA 0.459 5.119 4.660 0.000 0.000 0.332 113 W C 0.072 176.511 176.519 -0.133 0.000 1.052 113 W CA -0.755 56.494 57.345 -0.161 0.000 1.223 113 W CB 0.740 30.063 29.460 -0.228 0.000 1.383 113 W HN 0.416 nan 8.180 nan 0.000 0.524 114 E N 1.982 122.127 120.200 -0.092 0.000 2.241 114 E HA 0.487 4.837 4.350 0.000 0.000 0.263 114 E C -1.738 174.744 176.600 -0.196 0.000 0.882 114 E CA -0.403 56.007 56.400 0.016 0.000 0.769 114 E CB 1.154 30.921 29.700 0.112 0.000 1.185 114 E HN 0.156 nan 8.360 nan 0.000 0.415 115 F N 2.486 122.583 119.950 0.245 0.000 2.458 115 F HA 0.284 4.811 4.527 -0.000 0.000 0.330 115 F C 0.673 176.541 175.800 0.113 0.000 1.082 115 F CA -0.713 57.396 58.000 0.183 0.000 0.995 115 F CB 1.050 40.222 39.000 0.287 0.000 1.170 115 F HN 0.459 nan 8.300 nan 0.000 0.478 116 D N -0.107 120.452 120.400 0.266 0.000 2.451 116 D HA 0.120 4.760 4.640 0.000 0.000 0.259 116 D C 0.500 176.869 176.300 0.115 0.000 1.201 116 D CA -0.449 53.642 54.000 0.152 0.000 1.028 116 D CB 0.356 41.222 40.800 0.109 0.000 1.095 116 D HN 0.649 nan 8.370 nan 0.000 0.539 117 E N -1.260 118.975 120.200 0.059 0.000 2.333 117 E HA -0.179 4.171 4.350 0.000 0.000 0.198 117 E C 1.153 177.759 176.600 0.009 0.000 1.007 117 E CA 0.856 57.265 56.400 0.016 0.000 0.845 117 E CB -0.038 29.668 29.700 0.009 0.000 0.766 117 E HN 0.365 nan 8.360 nan 0.000 0.507 118 Q N -0.905 118.916 119.800 0.035 0.000 2.360 118 Q HA 0.134 4.474 4.340 0.000 0.000 0.202 118 Q C 1.040 177.062 176.000 0.036 0.000 0.915 118 Q CA 0.625 56.444 55.803 0.027 0.000 0.943 118 Q CB 0.933 29.691 28.738 0.032 0.000 1.064 118 Q HN 0.356 nan 8.270 nan 0.000 0.511 119 G N -0.487 108.353 108.800 0.067 0.000 2.159 119 G HA2 -0.267 3.693 3.960 0.000 0.000 0.256 119 G HA3 -0.267 3.693 3.960 0.000 0.000 0.256 119 G C 0.031 175.050 174.900 0.198 0.000 0.977 119 G CA 0.185 45.332 45.100 0.078 0.000 0.652 119 G HN 0.289 nan 8.290 nan 0.000 0.531 123 R N -0.273 120.185 120.500 -0.070 0.000 2.621 123 R HA 0.655 4.995 4.340 0.000 0.000 0.284 123 R C -0.963 175.123 176.300 -0.357 0.000 0.998 123 R CA -0.622 55.358 56.100 -0.199 0.000 0.895 123 R CB 2.381 32.587 30.300 -0.156 0.000 1.195 123 R HN 0.306 nan 8.270 nan 0.000 0.450 124 R N 3.094 123.226 120.500 -0.615 0.000 2.483 124 R HA 0.369 4.709 4.340 0.000 0.000 0.303 124 R C -1.593 174.267 176.300 -0.733 0.000 0.987 124 R CA -0.454 55.260 56.100 -0.643 0.000 0.881 124 R CB 0.891 30.509 30.300 -1.138 0.000 1.177 124 R HN 0.404 nan 8.270 nan 0.000 0.451 125 F N 3.205 123.102 119.950 -0.089 0.000 2.382 125 F HA 0.563 5.090 4.527 0.000 0.000 0.361 125 F C 0.075 175.829 175.800 -0.076 0.000 1.109 125 F CA -0.575 57.376 58.000 -0.083 0.000 1.031 125 F CB 2.154 41.136 39.000 -0.030 0.000 1.234 125 F HN 0.532 nan 8.300 nan 0.000 0.445 126 A N 2.560 125.393 122.820 0.021 0.000 2.343 126 A HA 0.776 5.096 4.320 0.000 0.000 0.316 126 A C -1.193 176.401 177.584 0.016 0.000 1.104 126 A CA -0.552 51.506 52.037 0.035 0.000 0.768 126 A CB 0.808 19.809 19.000 0.002 0.000 1.213 126 A HN 0.779 nan 8.150 nan 0.000 0.456 127 C N 2.465 121.776 119.300 0.018 0.000 2.408 127 C HA 0.774 5.234 4.460 0.000 0.000 0.321 127 C C -0.313 174.652 174.990 -0.042 0.000 1.245 127 C CA -0.371 58.635 59.018 -0.020 0.000 1.523 127 C CB -0.250 27.467 27.740 -0.038 0.000 2.178 127 C HN 0.711 nan 8.230 nan 0.000 0.488 128 I N 3.212 123.770 120.570 -0.020 0.000 2.656 128 I HA 0.407 4.577 4.170 0.000 0.000 0.292 128 I C -0.882 175.234 176.117 -0.002 0.000 1.144 128 I CA -0.405 60.874 61.300 -0.034 0.000 1.038 128 I CB 1.949 39.987 38.000 0.065 0.000 1.244 128 I HN 0.627 nan 8.210 nan 0.000 0.420 129 N N 3.751 122.454 118.700 0.004 0.000 2.284 129 N HA 0.486 5.226 4.740 0.000 0.000 0.300 129 N C -1.532 174.043 175.510 0.108 0.000 1.047 129 N CA -0.827 52.252 53.050 0.049 0.000 0.821 129 N CB 1.755 40.259 38.487 0.029 0.000 1.337 129 N HN 0.450 nan 8.380 nan 0.000 0.482 133 I N -2.453 117.972 120.570 -0.242 0.000 2.969 133 I HA 0.644 4.814 4.170 0.000 0.000 0.307 133 I C -0.735 175.294 176.117 -0.146 0.000 1.149 133 I CA -1.136 60.076 61.300 -0.146 0.000 1.008 133 I CB 2.632 40.558 38.000 -0.122 0.000 1.232 133 I HN 0.063 nan 8.210 nan 0.000 0.435 134 K N 2.218 122.542 120.400 -0.126 0.000 2.154 134 K HA 0.496 4.816 4.320 0.000 0.000 0.264 134 K C 1.038 177.528 176.600 -0.184 0.000 1.008 134 K CA 0.091 56.308 56.287 -0.116 0.000 0.937 134 K CB 1.586 34.026 32.500 -0.100 0.000 1.002 134 K HN 0.788 nan 8.250 nan 0.000 0.469 135 A N 1.900 124.608 122.820 -0.187 0.000 1.948 135 A HA -0.225 4.095 4.320 0.000 0.000 0.220 135 A C 1.894 179.244 177.584 -0.390 0.000 1.177 135 A CA 1.664 53.452 52.037 -0.415 0.000 0.636 135 A CB -0.537 18.325 19.000 -0.231 0.000 0.815 135 A HN 0.851 nan 8.150 nan 0.000 0.449 136 Q N -0.440 119.219 119.800 -0.235 0.000 2.482 136 Q HA -0.027 4.313 4.340 0.000 0.000 0.209 136 Q C 0.711 176.599 176.000 -0.186 0.000 0.961 136 Q CA 1.282 56.969 55.803 -0.193 0.000 0.945 136 Q CB -0.225 28.436 28.738 -0.129 0.000 1.012 136 Q HN 0.778 nan 8.270 nan 0.000 0.515 137 E N 0.930 121.006 120.200 -0.207 0.000 2.479 137 E HA 0.111 4.461 4.350 0.000 0.000 0.193 137 E C -0.227 176.241 176.600 -0.221 0.000 1.049 137 E CA -0.355 55.941 56.400 -0.173 0.000 0.870 137 E CB 0.408 30.025 29.700 -0.138 0.000 0.944 137 E HN 0.285 nan 8.360 nan 0.000 0.492 138 R N 1.126 121.433 120.500 -0.322 0.000 2.585 138 R HA 0.031 4.371 4.340 0.000 0.000 0.275 138 R C 0.949 177.108 176.300 -0.235 0.000 1.018 138 R CA 0.606 56.480 56.100 -0.378 0.000 1.072 138 R CB 0.508 30.471 30.300 -0.563 0.000 0.953 138 R HN 0.011 nan 8.270 nan 0.000 0.419 139 K N 1.516 121.753 120.400 -0.272 0.000 2.365 139 K HA 0.141 4.461 4.320 0.000 0.000 0.195 139 K C -0.334 176.452 176.600 0.310 0.000 1.079 139 K CA 0.232 56.502 56.287 -0.029 0.000 0.979 139 K CB 0.473 32.931 32.500 -0.069 0.000 0.929 139 K HN 0.248 nan 8.250 nan 0.000 0.523 140 F N 1.979 121.958 119.950 0.048 0.000 2.411 140 F HA 0.206 4.733 4.527 -0.000 0.000 0.350 140 F C 0.845 176.528 175.800 -0.196 0.000 1.114 140 F CA -1.256 56.697 58.000 -0.079 0.000 1.135 140 F CB 0.638 39.435 39.000 -0.337 0.000 1.120 140 F HN 0.175 nan 8.300 nan 0.000 0.495 141 H N -0.640 118.478 119.070 0.079 0.000 3.124 141 H HA 0.236 4.792 4.556 0.000 0.000 0.250 141 H C -0.693 174.667 175.328 0.054 0.000 1.184 141 H CA -1.396 54.643 56.048 -0.015 0.000 1.013 141 H CB -0.865 28.925 29.762 0.047 0.000 1.891 141 H HN 0.463 nan 8.280 nan 0.000 0.687 142 W N 0.851 122.147 121.300 -0.006 0.000 2.093 142 W HA 0.613 5.273 4.660 0.000 0.000 0.352 142 W C -2.572 173.995 176.519 0.079 0.000 1.294 142 W CA -3.031 54.333 57.345 0.031 0.000 1.290 142 W CB -0.363 29.081 29.460 -0.028 0.000 1.149 142 W HN -0.120 nan 8.180 nan 0.000 0.606 143 P HA -0.016 nan 4.420 nan 0.000 0.263 143 P C -0.003 177.440 177.300 0.240 0.000 1.195 143 P CA 0.028 63.252 63.100 0.208 0.000 0.762 143 P CB 0.307 32.120 31.700 0.189 0.000 0.799 144 L N 3.182 124.472 121.223 0.111 0.000 2.747 144 L HA 0.063 4.403 4.340 0.000 0.000 0.286 144 L C 1.381 178.363 176.870 0.187 0.000 1.216 144 L CA 1.246 56.151 54.840 0.110 0.000 0.930 144 L CB -1.108 40.992 42.059 0.068 0.000 1.216 144 L HN 0.792 nan 8.230 nan 0.000 0.486 145 G N 3.401 112.373 108.800 0.287 0.000 2.260 145 G HA2 -0.086 3.874 3.960 0.000 0.000 0.250 145 G HA3 -0.086 3.874 3.960 0.000 0.000 0.250 145 G C -0.845 174.221 174.900 0.277 0.000 1.340 145 G CA -0.697 44.534 45.100 0.219 0.000 1.056 145 G HN 0.647 nan 8.290 nan 0.000 0.471 146 R N 1.002 121.560 120.500 0.097 0.000 2.538 146 R HA 0.287 4.627 4.340 0.000 0.000 0.282 146 R C 0.919 177.027 176.300 -0.321 0.000 1.009 146 R CA -0.073 55.995 56.100 -0.052 0.000 1.063 146 R CB 0.241 30.506 30.300 -0.060 0.000 0.945 146 R HN 0.624 nan 8.270 nan 0.000 0.414 147 R N 5.666 125.753 120.500 -0.689 0.000 2.522 147 R HA 0.094 4.434 4.340 0.000 0.000 0.284 147 R C -2.105 173.774 176.300 -0.702 0.000 1.032 147 R CA -1.126 54.113 56.100 -1.436 0.000 1.049 147 R CB 0.462 29.834 30.300 -1.547 0.000 0.956 147 R HN 0.445 nan 8.270 nan 0.000 0.422 148 P HA -0.042 nan 4.420 nan 0.000 0.268 148 P C -0.285 176.919 177.300 -0.161 0.000 1.208 148 P CA -0.101 62.874 63.100 -0.208 0.000 0.777 148 P CB 0.618 32.276 31.700 -0.069 0.000 0.875 149 D N 1.261 121.603 120.400 -0.098 0.000 2.116 149 D HA -0.198 4.442 4.640 0.000 0.000 0.193 149 D C 1.198 177.469 176.300 -0.048 0.000 0.998 149 D CA 1.768 55.725 54.000 -0.072 0.000 0.836 149 D CB -0.520 40.252 40.800 -0.046 0.000 0.951 149 D HN 0.557 nan 8.370 nan 0.000 0.449 150 D N -0.770 119.614 120.400 -0.027 0.000 2.349 150 D HA -0.143 4.497 4.640 0.000 0.000 0.224 150 D C 0.718 177.014 176.300 -0.006 0.000 1.029 150 D CA 0.058 54.050 54.000 -0.014 0.000 0.879 150 D CB -0.799 39.996 40.800 -0.009 0.000 0.906 150 D HN 0.245 nan 8.370 nan 0.000 0.528 151 H N 2.565 121.570 119.070 -0.108 0.000 2.964 151 H HA 0.118 4.674 4.556 -0.000 0.000 0.328 151 H C -1.866 173.407 175.328 -0.091 0.000 1.030 151 H CA -1.214 54.767 56.048 -0.112 0.000 1.445 151 H CB 0.693 30.310 29.762 -0.241 0.000 1.449 151 H HN 0.050 nan 8.280 nan 0.000 0.581 152 P HA 0.031 nan 4.420 nan 0.000 0.267 152 P C 0.373 177.786 177.300 0.188 0.000 1.200 152 P CA -0.244 62.881 63.100 0.043 0.000 0.772 152 P CB 0.680 32.363 31.700 -0.029 0.000 0.855 153 G N 1.035 109.894 108.800 0.098 0.000 2.553 153 G HA2 0.132 4.092 3.960 0.000 0.000 0.278 153 G HA3 0.132 4.092 3.960 0.000 0.000 0.278 153 G C 0.850 175.819 174.900 0.115 0.000 1.349 153 G CA -0.589 44.558 45.100 0.078 0.000 1.037 153 G HN 0.491 nan 8.290 nan 0.000 0.508 154 L N -0.181 121.104 121.223 0.104 0.000 1.989 154 L HA -0.070 4.270 4.340 0.000 0.000 0.211 154 L C 2.858 179.825 176.870 0.162 0.000 1.071 154 L CA 2.269 57.200 54.840 0.151 0.000 0.749 154 L CB -0.577 41.569 42.059 0.146 0.000 0.890 154 L HN 0.396 nan 8.230 nan 0.000 0.431 155 S N -0.811 114.969 115.700 0.134 0.000 2.584 155 S HA -0.053 4.417 4.470 0.000 0.000 0.240 155 S C 0.518 175.185 174.600 0.111 0.000 0.975 155 S CA 0.424 58.699 58.200 0.126 0.000 0.949 155 S CB -0.518 62.749 63.200 0.112 0.000 0.761 155 S HN 0.492 nan 8.310 nan 0.000 0.536 156 E N 0.000 120.272 120.200 0.120 0.000 2.725 156 E HA 0.000 4.350 4.350 0.000 0.000 0.291 156 E CA 0.000 56.463 56.400 0.106 0.000 0.976 156 E CB 0.000 29.750 29.700 0.083 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440