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 2xa0_1_B DATA FIRST_RESID 10 DATA SEQUENCE DNREIVMKYI HYKLSQRGYE WDXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXVVHLTLRQ AGDDFSRRYR DATA SEQUENCE RDFAEMSSQL HLTPFTARGR FATVVEELFR DGVNWGRIVA FFEFGGVMCV DATA SEQUENCE ESVNREMSPL VDNIALWMTE YLNRHLHTWI QDNGGWDAFV ELYGPSM 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.366 176.300 0.110 0.000 2.045 10 D CA 0.000 54.055 54.000 0.091 0.000 0.868 10 D CB 0.000 40.867 40.800 0.111 0.000 0.688 11 N N 0.652 119.454 118.700 0.171 0.000 2.334 11 N HA -0.084 4.656 4.740 -0.000 0.000 0.187 11 N C 1.582 177.222 175.510 0.217 0.000 1.016 11 N CA 0.972 54.168 53.050 0.244 0.000 0.879 11 N CB -0.033 38.651 38.487 0.328 0.000 0.965 11 N HN 0.194 nan 8.380 nan 0.000 0.438 12 R N 0.102 120.701 120.500 0.164 0.000 2.161 12 R HA 0.075 4.414 4.340 -0.000 0.000 0.213 12 R C 1.549 177.941 176.300 0.154 0.000 1.055 12 R CA 0.673 56.866 56.100 0.155 0.000 0.996 12 R CB 0.109 30.476 30.300 0.112 0.000 0.901 12 R HN 0.258 nan 8.270 nan 0.000 0.456 13 E N 0.258 120.537 120.200 0.132 0.000 2.152 13 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 13 E C 1.776 178.495 176.600 0.199 0.000 0.983 13 E CA 0.764 57.241 56.400 0.128 0.000 0.818 13 E CB 0.129 29.895 29.700 0.110 0.000 0.758 13 E HN 0.317 nan 8.360 nan 0.000 0.467 14 I N -0.113 120.577 120.570 0.200 0.000 2.163 14 I HA -0.254 3.915 4.170 -0.000 0.000 0.240 14 I C 2.210 178.536 176.117 0.349 0.000 1.081 14 I CA 0.723 62.142 61.300 0.199 0.000 1.353 14 I CB -0.187 37.770 38.000 -0.073 0.000 1.054 14 I HN 0.028 nan 8.210 nan 0.000 0.407 15 V N 0.277 120.413 119.914 0.369 0.000 2.407 15 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 15 V C 2.455 178.753 176.094 0.339 0.000 1.055 15 V CA 1.796 64.320 62.300 0.373 0.000 1.049 15 V CB -0.428 31.530 31.823 0.225 0.000 0.662 15 V HN 0.329 nan 8.190 nan 0.000 0.455 16 M N -0.247 119.537 119.600 0.306 0.000 2.059 16 M HA -0.154 4.326 4.480 -0.000 0.000 0.259 16 M C 2.101 178.638 176.300 0.396 0.000 1.072 16 M CA 1.948 57.475 55.300 0.379 0.000 1.117 16 M CB -0.625 32.110 32.600 0.224 0.000 1.320 16 M HN 0.097 nan 8.290 nan 0.000 0.408 17 K N -1.784 118.755 120.400 0.232 0.000 2.209 17 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 17 K C 1.939 178.709 176.600 0.283 0.000 1.048 17 K CA 1.216 57.597 56.287 0.157 0.000 0.940 17 K CB -0.321 32.082 32.500 -0.163 0.000 0.729 17 K HN 0.323 nan 8.250 nan 0.000 0.451 18 Y N 1.003 121.443 120.300 0.234 0.000 2.395 18 Y HA -0.036 4.514 4.550 -0.000 0.000 0.293 18 Y C 1.625 177.664 175.900 0.231 0.000 1.123 18 Y CA 0.905 59.158 58.100 0.256 0.000 1.227 18 Y CB 0.186 38.827 38.460 0.302 0.000 1.012 18 Y HN -0.059 nan 8.280 nan 0.000 0.552 19 I N -1.153 119.535 120.570 0.196 0.000 2.480 19 I HA -0.233 3.937 4.170 -0.000 0.000 0.251 19 I C 2.456 178.541 176.117 -0.053 0.000 1.124 19 I CA 1.037 62.298 61.300 -0.066 0.000 1.444 19 I CB -0.574 37.251 38.000 -0.290 0.000 1.098 19 I HN 0.277 nan 8.210 nan 0.000 0.428 20 H N 0.530 119.706 119.070 0.175 0.000 2.421 20 H HA -0.254 4.302 4.556 -0.000 0.000 0.298 20 H C 2.120 177.514 175.328 0.111 0.000 1.087 20 H CA 1.835 58.061 56.048 0.296 0.000 1.330 20 H CB -0.022 29.975 29.762 0.392 0.000 1.388 20 H HN 0.366 nan 8.280 nan 0.000 0.526 21 Y N 1.739 122.060 120.300 0.034 0.000 2.133 21 Y HA -0.096 4.453 4.550 -0.000 0.000 0.287 21 Y C 2.494 178.270 175.900 -0.206 0.000 1.134 21 Y CA 1.816 59.865 58.100 -0.086 0.000 1.133 21 Y CB -0.352 38.037 38.460 -0.119 0.000 0.987 21 Y HN -0.028 nan 8.280 nan 0.000 0.502 22 K N 0.324 120.403 120.400 -0.534 0.000 2.113 22 K HA -0.150 4.169 4.320 -0.000 0.000 0.208 22 K C 1.890 178.214 176.600 -0.460 0.000 1.047 22 K CA 1.666 57.599 56.287 -0.590 0.000 0.928 22 K CB -0.716 31.542 32.500 -0.403 0.000 0.716 22 K HN 0.364 nan 8.250 nan 0.000 0.446 23 L N 0.094 121.109 121.223 -0.348 0.000 2.201 23 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 23 L C 2.059 178.737 176.870 -0.321 0.000 1.105 23 L CA 1.238 55.921 54.840 -0.262 0.000 0.775 23 L CB -0.512 41.450 42.059 -0.161 0.000 0.913 23 L HN 0.061 nan 8.230 nan 0.000 0.440 24 S N -0.737 114.738 115.700 -0.375 0.000 2.348 24 S HA -0.251 4.218 4.470 -0.000 0.000 0.221 24 S C 1.847 176.247 174.600 -0.334 0.000 1.033 24 S CA 1.192 59.202 58.200 -0.317 0.000 1.010 24 S CB -0.317 62.737 63.200 -0.243 0.000 0.891 24 S HN 0.501 nan 8.310 nan 0.000 0.442 25 Q N -0.016 119.512 119.800 -0.455 0.000 2.376 25 Q HA -0.060 4.280 4.340 -0.000 0.000 0.211 25 Q C 1.819 177.607 176.000 -0.354 0.000 0.986 25 Q CA 0.754 56.324 55.803 -0.389 0.000 0.886 25 Q CB -0.044 28.410 28.738 -0.472 0.000 0.927 25 Q HN 0.164 nan 8.270 nan 0.000 0.457 26 R N -1.164 119.062 120.500 -0.456 0.000 2.365 26 R HA 0.070 4.409 4.340 -0.000 0.000 0.223 26 R C 0.865 176.730 176.300 -0.724 0.000 0.899 26 R CA 0.721 56.430 56.100 -0.651 0.000 1.059 26 R CB 0.912 30.653 30.300 -0.932 0.000 1.086 26 R HN 0.375 nan 8.270 nan 0.000 0.522 27 G N 0.668 109.206 108.800 -0.437 0.000 2.143 27 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.249 27 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.249 27 G C -0.135 174.724 174.900 -0.069 0.000 0.981 27 G CA 0.053 45.012 45.100 -0.235 0.000 0.665 27 G HN 0.386 nan 8.290 nan 0.000 0.528 28 Y N 0.534 120.766 120.300 -0.114 0.000 2.326 28 Y HA 0.558 5.108 4.550 -0.000 0.000 0.337 28 Y C 0.899 176.744 175.900 -0.092 0.000 1.023 28 Y CA -1.024 57.019 58.100 -0.094 0.000 1.143 28 Y CB 1.085 39.477 38.460 -0.114 0.000 1.183 28 Y HN 0.167 nan 8.280 nan 0.000 0.485 29 E N 2.232 122.506 120.200 0.123 0.000 2.318 29 E HA 0.156 4.506 4.350 -0.000 0.000 0.265 29 E C -1.584 175.141 176.600 0.208 0.000 1.069 29 E CA -0.601 55.854 56.400 0.093 0.000 0.893 29 E CB 1.144 30.893 29.700 0.083 0.000 1.076 29 E HN 0.577 nan 8.360 nan 0.000 0.414 30 W N 2.275 123.574 121.300 -0.002 0.000 3.211 30 W HA 0.278 4.938 4.660 -0.000 0.000 0.335 30 W C -1.385 175.185 176.519 0.085 0.000 1.113 30 W CA -0.539 56.824 57.345 0.030 0.000 1.235 30 W CB 1.016 30.486 29.460 0.017 0.000 1.365 30 W HN 0.456 nan 8.180 nan 0.000 0.476 93 V N 1.698 121.452 119.914 -0.266 0.000 2.759 93 V HA -0.162 3.958 4.120 -0.000 0.000 0.256 93 V C 2.357 178.236 176.094 -0.358 0.000 1.080 93 V CA 2.402 64.512 62.300 -0.316 0.000 1.101 93 V CB -0.960 30.547 31.823 -0.527 0.000 0.698 93 V HN 0.631 nan 8.190 nan 0.000 0.477 94 H N 0.576 119.579 119.070 -0.112 0.000 2.261 94 H HA -0.031 4.525 4.556 -0.000 0.000 0.301 94 H C 2.365 177.647 175.328 -0.076 0.000 1.067 94 H CA 1.815 57.804 56.048 -0.097 0.000 1.297 94 H CB -0.649 29.074 29.762 -0.066 0.000 1.377 94 H HN 0.324 nan 8.280 nan 0.000 0.492 95 L N 0.588 121.846 121.223 0.059 0.000 1.978 95 L HA -0.239 4.101 4.340 -0.000 0.000 0.218 95 L C 2.676 179.551 176.870 0.009 0.000 1.075 95 L CA 2.115 56.953 54.840 -0.003 0.000 0.767 95 L CB -1.500 40.566 42.059 0.012 0.000 0.890 95 L HN 0.253 nan 8.230 nan 0.000 0.434 96 T N 0.606 115.185 114.554 0.040 0.000 2.635 96 T HA -0.273 4.077 4.350 -0.000 0.000 0.267 96 T C 1.974 176.689 174.700 0.026 0.000 1.040 96 T CA 1.778 63.926 62.100 0.080 0.000 1.156 96 T CB -0.553 68.407 68.868 0.154 0.000 0.863 96 T HN 0.259 nan 8.240 nan 0.000 0.430 97 L N 1.496 122.744 121.223 0.041 0.000 2.043 97 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 97 L C 2.853 179.726 176.870 0.006 0.000 1.075 97 L CA 1.743 56.527 54.840 -0.093 0.000 0.752 97 L CB -0.268 41.584 42.059 -0.345 0.000 0.891 97 L HN 0.365 nan 8.230 nan 0.000 0.432 98 R N -1.079 119.475 120.500 0.091 0.000 2.299 98 R HA -0.130 4.210 4.340 -0.000 0.000 0.197 98 R C 1.883 178.237 176.300 0.090 0.000 0.971 98 R CA 0.769 56.969 56.100 0.168 0.000 1.030 98 R CB -0.251 29.919 30.300 -0.217 0.000 0.932 98 R HN 0.459 nan 8.270 nan 0.000 0.477 99 Q N 0.794 120.612 119.800 0.031 0.000 2.163 99 Q HA 0.095 4.435 4.340 -0.000 0.000 0.198 99 Q C 2.088 178.135 176.000 0.078 0.000 0.954 99 Q CA 1.146 57.007 55.803 0.095 0.000 0.851 99 Q CB 0.087 28.930 28.738 0.175 0.000 0.928 99 Q HN 0.481 nan 8.270 nan 0.000 0.459 100 A N 0.089 122.779 122.820 -0.216 0.000 1.930 100 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 100 A C 2.140 179.804 177.584 0.134 0.000 1.175 100 A CA 1.528 53.394 52.037 -0.284 0.000 0.627 100 A CB -1.097 17.578 19.000 -0.541 0.000 0.815 100 A HN 0.538 nan 8.150 nan 0.000 0.443 101 G N -0.194 108.721 108.800 0.193 0.000 2.421 101 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.216 101 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.216 101 G C 1.176 176.303 174.900 0.378 0.000 1.171 101 G CA 1.120 46.432 45.100 0.353 0.000 0.775 101 G HN 0.468 nan 8.290 nan 0.000 0.543 102 D N 0.456 121.041 120.400 0.308 0.000 2.144 102 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 102 D C 1.996 178.447 176.300 0.252 0.000 0.984 102 D CA 1.298 55.455 54.000 0.263 0.000 0.834 102 D CB -0.165 40.772 40.800 0.227 0.000 0.955 102 D HN 0.293 nan 8.370 nan 0.000 0.465 103 D N -0.242 120.320 120.400 0.270 0.000 2.084 103 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 103 D C 1.928 178.394 176.300 0.276 0.000 0.985 103 D CA 0.507 54.665 54.000 0.262 0.000 0.826 103 D CB -0.271 40.723 40.800 0.323 0.000 0.978 103 D HN 0.091 nan 8.370 nan 0.000 0.456 104 F N 0.557 120.629 119.950 0.204 0.000 2.120 104 F HA -0.229 4.298 4.527 -0.000 0.000 0.300 104 F C 2.474 178.416 175.800 0.236 0.000 1.095 104 F CA 1.826 59.958 58.000 0.220 0.000 1.249 104 F CB -0.610 38.520 39.000 0.218 0.000 0.995 104 F HN -0.062 nan 8.300 nan 0.000 0.480 105 S N 0.133 116.073 115.700 0.400 0.000 2.368 105 S HA -0.218 4.251 4.470 -0.000 0.000 0.225 105 S C 2.311 177.003 174.600 0.153 0.000 1.030 105 S CA 1.310 59.677 58.200 0.278 0.000 0.999 105 S CB -0.488 62.879 63.200 0.277 0.000 0.844 105 S HN 0.510 nan 8.310 nan 0.000 0.459 106 R N 0.590 121.168 120.500 0.131 0.000 2.073 106 R HA -0.054 4.286 4.340 -0.000 0.000 0.234 106 R C 2.500 178.822 176.300 0.037 0.000 1.134 106 R CA 1.463 57.614 56.100 0.085 0.000 0.952 106 R CB -0.218 30.134 30.300 0.086 0.000 0.850 106 R HN 0.395 nan 8.270 nan 0.000 0.433 107 R N -0.910 119.590 120.500 -0.000 0.000 2.081 107 R HA -0.202 4.138 4.340 -0.000 0.000 0.235 107 R C 2.296 178.531 176.300 -0.108 0.000 1.131 107 R CA 1.769 57.828 56.100 -0.068 0.000 0.960 107 R CB -0.747 29.503 30.300 -0.082 0.000 0.856 107 R HN 0.353 nan 8.270 nan 0.000 0.436 108 Y N 2.772 122.915 120.300 -0.261 0.000 2.089 108 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 108 Y C 2.075 178.000 175.900 0.042 0.000 1.139 108 Y CA 1.766 59.801 58.100 -0.108 0.000 1.123 108 Y CB -0.020 38.325 38.460 -0.192 0.000 0.980 108 Y HN -0.043 nan 8.280 nan 0.000 0.493 109 R N 0.861 121.543 120.500 0.304 0.000 2.391 109 R HA 0.037 4.377 4.340 -0.000 0.000 0.225 109 R C 1.755 178.065 176.300 0.017 0.000 1.079 109 R CA 0.368 56.590 56.100 0.203 0.000 1.147 109 R CB -0.281 30.145 30.300 0.210 0.000 1.103 109 R HN 0.330 nan 8.270 nan 0.000 0.499 110 R N 0.586 121.029 120.500 -0.095 0.000 2.142 110 R HA 0.009 4.348 4.340 -0.000 0.000 0.204 110 R C 0.451 176.588 176.300 -0.272 0.000 1.059 110 R CA 0.874 56.888 56.100 -0.143 0.000 1.055 110 R CB 0.267 30.487 30.300 -0.133 0.000 0.976 110 R HN 0.210 nan 8.270 nan 0.000 0.483 111 D N -0.129 119.950 120.400 -0.535 0.000 2.201 111 D HA 0.061 4.701 4.640 -0.000 0.000 0.209 111 D C 0.183 175.968 176.300 -0.858 0.000 0.961 111 D CA 0.838 54.324 54.000 -0.856 0.000 0.861 111 D CB 0.219 40.139 40.800 -1.466 0.000 0.997 111 D HN 0.045 nan 8.370 nan 0.000 0.486 112 F N 0.423 120.213 119.950 -0.265 0.000 2.575 112 F HA 0.630 5.157 4.527 -0.000 0.000 0.330 112 F C 0.693 176.451 175.800 -0.069 0.000 1.056 112 F CA -1.583 56.283 58.000 -0.223 0.000 0.964 112 F CB 0.818 39.555 39.000 -0.438 0.000 1.258 112 F HN -0.256 nan 8.300 nan 0.000 0.484 113 A N 0.088 123.034 122.820 0.209 0.000 2.310 113 A HA 0.285 4.605 4.320 -0.000 0.000 0.260 113 A C -0.123 177.632 177.584 0.285 0.000 1.112 113 A CA -0.489 51.655 52.037 0.178 0.000 0.804 113 A CB -0.059 19.018 19.000 0.127 0.000 1.081 113 A HN 0.820 nan 8.150 nan 0.000 0.499 114 E N -0.284 120.040 120.200 0.206 0.000 2.502 114 E HA 0.004 4.354 4.350 -0.000 0.000 0.261 114 E C 1.085 177.807 176.600 0.204 0.000 0.974 114 E CA 0.245 56.766 56.400 0.202 0.000 0.936 114 E CB 0.242 30.003 29.700 0.102 0.000 0.926 114 E HN 0.585 nan 8.360 nan 0.000 0.459 115 M N 2.493 122.186 119.600 0.154 0.000 2.143 115 M HA -0.275 4.205 4.480 -0.000 0.000 0.258 115 M C 1.886 178.220 176.300 0.056 0.000 1.071 115 M CA 2.082 57.419 55.300 0.061 0.000 1.088 115 M CB -0.149 32.349 32.600 -0.169 0.000 1.360 115 M HN 0.658 nan 8.290 nan 0.000 0.404 116 S N -1.130 114.587 115.700 0.027 0.000 2.462 116 S HA -0.127 4.343 4.470 -0.000 0.000 0.243 116 S C 1.662 176.235 174.600 -0.046 0.000 1.003 116 S CA 1.612 59.807 58.200 -0.008 0.000 0.970 116 S CB -0.563 62.630 63.200 -0.011 0.000 0.762 116 S HN 0.498 nan 8.310 nan 0.000 0.510 117 S N 1.736 117.430 115.700 -0.011 0.000 2.377 117 S HA 0.018 4.488 4.470 -0.000 0.000 0.223 117 S C 1.943 176.486 174.600 -0.095 0.000 1.030 117 S CA 0.708 58.883 58.200 -0.041 0.000 0.970 117 S CB -0.311 62.908 63.200 0.031 0.000 0.830 117 S HN 0.626 nan 8.310 nan 0.000 0.473 118 Q N 0.112 119.909 119.800 -0.004 0.000 2.472 118 Q HA 0.170 4.510 4.340 -0.000 0.000 0.208 118 Q C -0.122 175.885 176.000 0.012 0.000 0.958 118 Q CA 0.293 56.126 55.803 0.049 0.000 0.932 118 Q CB -0.023 28.765 28.738 0.084 0.000 1.007 118 Q HN 0.434 nan 8.270 nan 0.000 0.508 119 L N 1.286 122.441 121.223 -0.112 0.000 2.276 119 L HA 0.236 4.576 4.340 -0.000 0.000 0.286 119 L C -0.950 175.717 176.870 -0.339 0.000 1.061 119 L CA -0.346 54.450 54.840 -0.072 0.000 0.807 119 L CB 0.715 42.777 42.059 0.004 0.000 1.177 119 L HN 0.112 nan 8.230 nan 0.000 0.429 120 H N 4.282 123.387 119.070 0.058 0.000 2.658 120 H HA 0.584 5.140 4.556 -0.000 0.000 0.337 120 H C -0.981 174.372 175.328 0.041 0.000 1.009 120 H CA -0.408 55.664 56.048 0.040 0.000 1.231 120 H CB 1.443 31.226 29.762 0.035 0.000 1.508 120 H HN 0.351 nan 8.280 nan 0.000 0.517 121 L N 2.217 123.497 121.223 0.094 0.000 2.354 121 L HA 0.762 5.102 4.340 -0.000 0.000 0.269 121 L C -0.174 176.718 176.870 0.036 0.000 1.005 121 L CA -0.763 54.114 54.840 0.062 0.000 0.819 121 L CB 2.348 44.419 42.059 0.020 0.000 1.311 121 L HN 0.750 nan 8.230 nan 0.000 0.423 122 T N -1.789 112.774 114.554 0.016 0.000 3.041 122 T HA 0.362 4.712 4.350 -0.000 0.000 0.321 122 T C -2.380 172.267 174.700 -0.089 0.000 1.184 122 T CA -1.432 60.650 62.100 -0.030 0.000 1.050 122 T CB 2.225 71.105 68.868 0.020 0.000 1.159 122 T HN 0.376 nan 8.240 nan 0.000 0.469 123 P HA -0.070 nan 4.420 nan 0.000 0.217 123 P C 1.048 178.137 177.300 -0.352 0.000 1.148 123 P CA 1.268 64.144 63.100 -0.373 0.000 0.828 123 P CB -0.139 31.173 31.700 -0.647 0.000 0.783 124 F N -1.535 118.444 119.950 0.049 0.000 2.732 124 F HA 0.174 4.701 4.527 -0.000 0.000 0.303 124 F C 2.158 177.965 175.800 0.013 0.000 1.110 124 F CA 0.210 58.228 58.000 0.031 0.000 1.355 124 F CB -0.007 39.007 39.000 0.023 0.000 1.081 124 F HN -0.095 nan 8.300 nan 0.000 0.565 125 T N -1.167 113.454 114.554 0.111 0.000 2.954 125 T HA 0.245 4.595 4.350 -0.000 0.000 0.252 125 T C 2.094 176.823 174.700 0.048 0.000 0.983 125 T CA 0.787 62.934 62.100 0.078 0.000 0.941 125 T CB 0.052 68.968 68.868 0.080 0.000 1.141 125 T HN 0.176 nan 8.240 nan 0.000 0.500 126 A N 2.230 125.081 122.820 0.052 0.000 1.859 126 A HA -0.195 4.125 4.320 -0.000 0.000 0.218 126 A C 2.187 179.751 177.584 -0.034 0.000 1.209 126 A CA 2.109 54.200 52.037 0.091 0.000 0.639 126 A CB -0.685 18.443 19.000 0.215 0.000 0.835 126 A HN 0.431 nan 8.150 nan 0.000 0.450 127 R N -0.855 119.394 120.500 -0.419 0.000 2.117 127 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 127 R C 2.267 178.400 176.300 -0.278 0.000 1.143 127 R CA 1.528 57.092 56.100 -0.894 0.000 0.968 127 R CB -0.663 28.881 30.300 -1.260 0.000 0.863 127 R HN 0.548 nan 8.270 nan 0.000 0.444 128 G N 0.345 109.067 108.800 -0.129 0.000 2.402 128 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.216 128 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.216 128 G C 1.365 176.287 174.900 0.037 0.000 1.162 128 G CA 0.478 45.560 45.100 -0.030 0.000 0.777 128 G HN 0.317 nan 8.290 nan 0.000 0.539 129 R N -0.677 119.870 120.500 0.079 0.000 2.066 129 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 129 R C 2.327 178.759 176.300 0.219 0.000 1.131 129 R CA 1.200 57.379 56.100 0.132 0.000 0.955 129 R CB -0.685 29.713 30.300 0.164 0.000 0.851 129 R HN 0.414 nan 8.270 nan 0.000 0.432 130 F N 1.912 121.938 119.950 0.126 0.000 2.065 130 F HA -0.265 4.262 4.527 -0.000 0.000 0.298 130 F C 2.346 178.254 175.800 0.179 0.000 1.112 130 F CA 1.738 59.882 58.000 0.241 0.000 1.212 130 F CB -0.463 38.610 39.000 0.121 0.000 0.975 130 F HN 0.002 nan 8.300 nan 0.000 0.476 131 A N -0.299 122.660 122.820 0.231 0.000 1.877 131 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 131 A C 2.187 179.746 177.584 -0.041 0.000 1.186 131 A CA 2.358 54.447 52.037 0.087 0.000 0.620 131 A CB -1.535 17.559 19.000 0.156 0.000 0.822 131 A HN 0.492 nan 8.150 nan 0.000 0.443 132 T N -0.160 114.383 114.554 -0.018 0.000 2.665 132 T HA -0.160 4.190 4.350 -0.000 0.000 0.268 132 T C 1.896 176.518 174.700 -0.130 0.000 1.035 132 T CA 1.783 63.851 62.100 -0.053 0.000 1.151 132 T CB -0.530 68.321 68.868 -0.029 0.000 0.862 132 T HN 0.178 nan 8.240 nan 0.000 0.438 133 V N 1.210 121.016 119.914 -0.180 0.000 2.223 133 V HA -0.159 3.961 4.120 -0.000 0.000 0.244 133 V C 2.700 178.539 176.094 -0.425 0.000 1.045 133 V CA 1.514 63.605 62.300 -0.348 0.000 1.000 133 V CB -0.902 30.572 31.823 -0.582 0.000 0.635 133 V HN 0.315 nan 8.190 nan 0.000 0.445 134 V N -0.140 119.486 119.914 -0.479 0.000 2.380 134 V HA -0.337 3.783 4.120 -0.000 0.000 0.251 134 V C 2.401 178.281 176.094 -0.357 0.000 1.063 134 V CA 2.281 64.263 62.300 -0.531 0.000 1.055 134 V CB -0.837 30.558 31.823 -0.714 0.000 0.657 134 V HN 0.608 nan 8.190 nan 0.000 0.455 135 E N -0.378 119.708 120.200 -0.189 0.000 2.077 135 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 135 E C 2.376 178.918 176.600 -0.097 0.000 0.989 135 E CA 1.223 57.591 56.400 -0.053 0.000 0.800 135 E CB -0.083 29.601 29.700 -0.027 0.000 0.746 135 E HN 0.585 nan 8.360 nan 0.000 0.452 136 E N 0.721 120.823 120.200 -0.164 0.000 2.106 136 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 136 E C 2.210 178.680 176.600 -0.216 0.000 0.984 136 E CA 0.385 56.688 56.400 -0.160 0.000 0.806 136 E CB -0.323 29.277 29.700 -0.168 0.000 0.750 136 E HN 0.312 nan 8.360 nan 0.000 0.458 137 L N -0.131 120.869 121.223 -0.372 0.000 1.990 137 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 137 L C 1.563 178.157 176.870 -0.460 0.000 1.072 137 L CA 1.587 56.100 54.840 -0.544 0.000 0.755 137 L CB -0.171 41.311 42.059 -0.961 0.000 0.889 137 L HN 0.086 nan 8.230 nan 0.000 0.432 138 F N -0.431 119.440 119.950 -0.131 0.000 2.660 138 F HA 0.128 4.655 4.527 -0.000 0.000 0.297 138 F C 2.026 177.766 175.800 -0.100 0.000 1.132 138 F CA -0.457 57.465 58.000 -0.130 0.000 1.372 138 F CB -0.129 38.789 39.000 -0.137 0.000 1.003 138 F HN 0.135 nan 8.300 nan 0.000 0.524 139 R N 1.326 121.850 120.500 0.039 0.000 2.285 139 R HA -0.118 4.222 4.340 -0.000 0.000 0.213 139 R C -0.209 176.099 176.300 0.013 0.000 1.068 139 R CA 1.639 57.748 56.100 0.015 0.000 1.004 139 R CB -0.531 29.758 30.300 -0.019 0.000 0.873 139 R HN 0.381 nan 8.270 nan 0.000 0.467 140 D N -0.717 119.695 120.400 0.021 0.000 2.952 140 D HA 0.255 4.895 4.640 -0.000 0.000 0.373 140 D C -0.092 176.220 176.300 0.019 0.000 1.360 140 D CA 0.085 54.094 54.000 0.015 0.000 0.788 140 D CB 0.632 41.437 40.800 0.010 0.000 1.192 140 D HN 0.341 nan 8.370 nan 0.000 0.462 141 G N -0.632 108.174 108.800 0.009 0.000 2.555 141 G HA2 0.079 4.038 3.960 -0.000 0.000 0.686 141 G HA3 0.079 4.038 3.960 -0.000 0.000 0.686 141 G C -1.470 173.369 174.900 -0.103 0.000 1.275 141 G CA -0.539 44.544 45.100 -0.028 0.000 0.871 141 G HN 0.322 nan 8.290 nan 0.000 0.603 142 V N 2.014 121.722 119.914 -0.343 0.000 2.823 142 V HA 0.867 4.987 4.120 -0.000 0.000 0.312 142 V C 0.110 175.775 176.094 -0.715 0.000 1.072 142 V CA -0.300 61.536 62.300 -0.773 0.000 0.937 142 V CB 1.957 32.712 31.823 -1.781 0.000 1.013 142 V HN 1.316 nan 8.190 nan 0.000 0.430 143 N N 1.445 119.810 118.700 -0.559 0.000 2.405 143 N HA 0.177 4.917 4.740 -0.000 0.000 0.274 143 N C 0.017 175.460 175.510 -0.112 0.000 1.170 143 N CA -0.797 52.137 53.050 -0.193 0.000 0.848 143 N CB 1.429 39.977 38.487 0.102 0.000 1.629 143 N HN 0.552 nan 8.380 nan 0.000 0.481 144 W N 1.384 122.815 121.300 0.219 0.000 2.290 144 W HA -0.126 4.534 4.660 -0.000 0.000 0.311 144 W C 2.353 179.036 176.519 0.274 0.000 1.238 144 W CA 1.533 59.054 57.345 0.295 0.000 1.255 144 W CB -0.415 29.348 29.460 0.506 0.000 1.145 144 W HN 0.858 nan 8.180 nan 0.000 0.506 145 G N 0.057 109.154 108.800 0.496 0.000 2.446 145 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.217 145 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.217 145 G C 1.474 176.560 174.900 0.310 0.000 1.168 145 G CA 0.995 46.336 45.100 0.401 0.000 0.771 145 G HN 0.207 nan 8.290 nan 0.000 0.551 146 R N -0.191 120.457 120.500 0.248 0.000 2.120 146 R HA 0.090 4.430 4.340 -0.000 0.000 0.234 146 R C 2.497 178.971 176.300 0.290 0.000 1.123 146 R CA 0.794 57.014 56.100 0.200 0.000 0.975 146 R CB -0.277 30.144 30.300 0.203 0.000 0.866 146 R HN 0.412 nan 8.270 nan 0.000 0.446 147 I N 0.137 120.903 120.570 0.328 0.000 2.546 147 I HA -0.168 4.002 4.170 -0.000 0.000 0.255 147 I C 1.878 178.296 176.117 0.501 0.000 1.163 147 I CA 0.809 62.361 61.300 0.421 0.000 1.457 147 I CB -0.047 38.084 38.000 0.218 0.000 1.092 147 I HN -0.032 nan 8.210 nan 0.000 0.434 148 V N 1.108 121.201 119.914 0.298 0.000 2.871 148 V HA -0.115 4.005 4.120 -0.000 0.000 0.256 148 V C 2.652 178.632 176.094 -0.190 0.000 1.082 148 V CA 1.533 63.900 62.300 0.112 0.000 1.105 148 V CB -0.532 31.368 31.823 0.128 0.000 0.713 148 V HN 0.443 nan 8.190 nan 0.000 0.473 149 A N -0.245 122.410 122.820 -0.275 0.000 1.968 149 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 149 A C 2.027 179.489 177.584 -0.203 0.000 1.169 149 A CA 1.398 53.043 52.037 -0.652 0.000 0.638 149 A CB -0.577 18.261 19.000 -0.271 0.000 0.812 149 A HN 0.502 nan 8.150 nan 0.000 0.446 150 F N 0.165 120.051 119.950 -0.107 0.000 2.069 150 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 150 F C 1.855 177.657 175.800 0.002 0.000 1.113 150 F CA 1.804 59.782 58.000 -0.037 0.000 1.214 150 F CB -0.621 38.444 39.000 0.107 0.000 0.978 150 F HN 0.215 nan 8.300 nan 0.000 0.474 151 F N 0.954 120.783 119.950 -0.201 0.000 2.102 151 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 151 F C 2.623 178.348 175.800 -0.124 0.000 1.105 151 F CA 1.770 59.551 58.000 -0.364 0.000 1.239 151 F CB -1.034 37.548 39.000 -0.696 0.000 0.991 151 F HN -0.024 nan 8.300 nan 0.000 0.474 152 E N -0.316 119.945 120.200 0.101 0.000 2.118 152 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 152 E C 2.168 178.828 176.600 0.100 0.000 0.992 152 E CA 1.196 57.693 56.400 0.162 0.000 0.804 152 E CB -0.627 29.071 29.700 -0.003 0.000 0.741 152 E HN 0.381 nan 8.360 nan 0.000 0.458 153 F N 1.145 121.005 119.950 -0.149 0.000 2.102 153 F HA -0.063 4.463 4.527 -0.000 0.000 0.298 153 F C 2.225 177.967 175.800 -0.096 0.000 1.105 153 F CA 1.856 59.768 58.000 -0.146 0.000 1.239 153 F CB -0.858 38.016 39.000 -0.210 0.000 0.991 153 F HN -0.042 nan 8.300 nan 0.000 0.474 154 G N -0.397 108.194 108.800 -0.349 0.000 2.422 154 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 154 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 154 G C 1.936 176.685 174.900 -0.251 0.000 1.146 154 G CA 0.713 45.580 45.100 -0.388 0.000 0.769 154 G HN 0.666 nan 8.290 nan 0.000 0.547 155 G N 0.454 109.212 108.800 -0.070 0.000 2.421 155 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 155 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 155 G C 1.765 176.591 174.900 -0.123 0.000 1.171 155 G CA 1.195 46.267 45.100 -0.047 0.000 0.775 155 G HN 0.309 nan 8.290 nan 0.000 0.543 156 V N 0.633 120.493 119.914 -0.090 0.000 2.490 156 V HA -0.193 3.927 4.120 -0.000 0.000 0.250 156 V C 2.683 178.695 176.094 -0.136 0.000 1.061 156 V CA 2.097 64.345 62.300 -0.085 0.000 1.064 156 V CB -0.367 31.440 31.823 -0.027 0.000 0.670 156 V HN 0.387 nan 8.190 nan 0.000 0.461 157 M N -0.310 119.145 119.600 -0.243 0.000 2.086 157 M HA -0.184 4.296 4.480 -0.000 0.000 0.261 157 M C 2.177 178.349 176.300 -0.213 0.000 1.067 157 M CA 2.133 57.271 55.300 -0.269 0.000 1.116 157 M CB -0.756 31.587 32.600 -0.427 0.000 1.348 157 M HN 0.405 nan 8.290 nan 0.000 0.407 158 C N -1.295 117.855 119.300 -0.250 0.000 2.432 158 C HA -0.109 4.351 4.460 -0.000 0.000 0.277 158 C C 2.668 177.539 174.990 -0.199 0.000 1.249 158 C CA 0.996 59.848 59.018 -0.278 0.000 1.725 158 C CB -1.101 26.419 27.740 -0.367 0.000 2.028 158 C HN 0.474 nan 8.230 nan 0.000 0.477 159 V N 0.725 120.556 119.914 -0.139 0.000 2.287 159 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 159 V C 2.557 178.643 176.094 -0.014 0.000 1.053 159 V CA 1.915 64.196 62.300 -0.031 0.000 1.027 159 V CB -0.687 31.109 31.823 -0.046 0.000 0.646 159 V HN 0.521 nan 8.190 nan 0.000 0.447 160 E N 0.046 120.213 120.200 -0.054 0.000 2.338 160 E HA -0.116 4.234 4.350 -0.000 0.000 0.197 160 E C 2.419 178.974 176.600 -0.075 0.000 1.007 160 E CA 1.087 57.458 56.400 -0.049 0.000 0.849 160 E CB -0.037 29.633 29.700 -0.050 0.000 0.774 160 E HN 0.612 nan 8.360 nan 0.000 0.506 161 S N -0.021 115.613 115.700 -0.110 0.000 2.357 161 S HA -0.080 4.389 4.470 -0.000 0.000 0.221 161 S C 2.174 176.681 174.600 -0.155 0.000 1.031 161 S CA 0.751 58.873 58.200 -0.130 0.000 0.982 161 S CB -0.062 63.038 63.200 -0.166 0.000 0.853 161 S HN 0.080 nan 8.310 nan 0.000 0.458 162 V N 2.648 122.445 119.914 -0.194 0.000 2.515 162 V HA -0.136 3.984 4.120 -0.000 0.000 0.250 162 V C 1.949 177.866 176.094 -0.295 0.000 1.058 162 V CA 1.560 63.668 62.300 -0.320 0.000 1.064 162 V CB -0.901 30.600 31.823 -0.536 0.000 0.675 162 V HN 0.377 nan 8.190 nan 0.000 0.461 163 N N 0.126 118.743 118.700 -0.139 0.000 2.188 163 N HA -0.096 4.643 4.740 -0.000 0.000 0.184 163 N C 1.646 177.114 175.510 -0.070 0.000 1.018 163 N CA 0.788 53.802 53.050 -0.059 0.000 0.858 163 N CB -0.127 38.368 38.487 0.015 0.000 0.989 163 N HN 0.216 nan 8.380 nan 0.000 0.426 164 R N 0.861 121.314 120.500 -0.078 0.000 2.426 164 R HA 0.229 4.569 4.340 -0.000 0.000 0.263 164 R C -0.722 175.532 176.300 -0.077 0.000 0.961 164 R CA -0.160 55.901 56.100 -0.064 0.000 1.086 164 R CB -0.391 29.878 30.300 -0.052 0.000 1.186 164 R HN 0.164 nan 8.270 nan 0.000 0.537 165 E N -0.250 119.888 120.200 -0.104 0.000 2.264 165 E HA -0.221 4.129 4.350 -0.000 0.000 0.223 165 E C -0.667 175.873 176.600 -0.100 0.000 1.220 165 E CA 0.630 56.968 56.400 -0.102 0.000 0.692 165 E CB -0.843 28.813 29.700 -0.074 0.000 1.203 165 E HN 0.245 nan 8.360 nan 0.000 0.384 166 M N -0.627 118.902 119.600 -0.119 0.000 4.919 166 M HA 0.087 4.566 4.480 -0.000 0.000 0.591 166 M C 0.902 177.121 176.300 -0.136 0.000 2.207 166 M CA -0.071 55.158 55.300 -0.119 0.000 0.471 166 M CB 0.868 33.400 32.600 -0.113 0.000 1.465 166 M HN 0.082 nan 8.290 nan 0.000 0.636 167 S N 0.802 116.417 115.700 -0.143 0.000 2.370 167 S HA -0.086 4.384 4.470 -0.000 0.000 0.226 167 S C -0.979 173.548 174.600 -0.122 0.000 1.033 167 S CA 1.306 59.414 58.200 -0.154 0.000 1.011 167 S CB -1.113 62.000 63.200 -0.145 0.000 0.852 167 S HN 0.394 nan 8.310 nan 0.000 0.457 168 P HA -0.035 nan 4.420 nan 0.000 0.221 168 P C 1.148 178.383 177.300 -0.108 0.000 1.145 168 P CA 0.767 63.830 63.100 -0.062 0.000 0.795 168 P CB -0.140 31.531 31.700 -0.048 0.000 0.775 169 L N -1.504 119.628 121.223 -0.150 0.000 2.275 169 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 169 L C 2.108 178.771 176.870 -0.345 0.000 1.119 169 L CA 0.828 55.537 54.840 -0.217 0.000 0.790 169 L CB -0.645 41.315 42.059 -0.164 0.000 0.919 169 L HN -0.088 nan 8.230 nan 0.000 0.443 170 V N -0.096 119.635 119.914 -0.305 0.000 2.332 170 V HA -0.340 3.780 4.120 -0.000 0.000 0.248 170 V C 2.063 177.926 176.094 -0.386 0.000 1.055 170 V CA 2.038 64.081 62.300 -0.427 0.000 1.038 170 V CB -0.497 31.006 31.823 -0.535 0.000 0.651 170 V HN 0.523 nan 8.190 nan 0.000 0.450 171 D N -0.085 120.217 120.400 -0.163 0.000 2.144 171 D HA -0.136 4.504 4.640 -0.000 0.000 0.200 171 D C 1.935 178.058 176.300 -0.294 0.000 0.978 171 D CA 1.132 55.107 54.000 -0.041 0.000 0.833 171 D CB -0.239 40.590 40.800 0.048 0.000 0.961 171 D HN 0.499 nan 8.370 nan 0.000 0.470 172 N N 1.190 119.576 118.700 -0.523 0.000 2.109 172 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 172 N C 2.281 176.725 175.510 -1.775 0.000 1.034 172 N CA 0.432 52.904 53.050 -0.963 0.000 0.846 172 N CB -0.223 37.747 38.487 -0.862 0.000 1.010 172 N HN 0.233 nan 8.380 nan 0.000 0.425 173 I N 1.729 121.317 120.570 -1.638 0.000 2.194 173 I HA -0.269 3.901 4.170 -0.000 0.000 0.246 173 I C 2.346 178.017 176.117 -0.743 0.000 1.093 173 I CA 1.103 61.635 61.300 -1.280 0.000 1.355 173 I CB -0.296 37.262 38.000 -0.736 0.000 1.046 173 I HN 0.083 nan 8.210 nan 0.000 0.413 174 A N 0.133 122.638 122.820 -0.525 0.000 2.019 174 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 174 A C 2.208 179.686 177.584 -0.176 0.000 1.164 174 A CA 1.370 53.261 52.037 -0.243 0.000 0.644 174 A CB -0.520 18.448 19.000 -0.053 0.000 0.805 174 A HN 0.404 nan 8.150 nan 0.000 0.449 175 L N -1.388 119.639 121.223 -0.326 0.000 2.049 175 L HA -0.020 4.320 4.340 -0.000 0.000 0.203 175 L C 2.270 179.139 176.870 -0.002 0.000 1.074 175 L CA 1.449 56.193 54.840 -0.160 0.000 0.749 175 L CB -0.516 41.432 42.059 -0.184 0.000 0.907 175 L HN 0.570 nan 8.230 nan 0.000 0.439 176 W N -0.382 120.821 121.300 -0.161 0.000 2.350 176 W HA -0.196 4.464 4.660 -0.000 0.000 0.289 176 W C 2.393 178.918 176.519 0.010 0.000 1.215 176 W CA 0.861 58.090 57.345 -0.194 0.000 1.236 176 W CB -1.288 27.755 29.460 -0.695 0.000 1.130 176 W HN 0.271 nan 8.180 nan 0.000 0.541 177 M N -0.114 119.557 119.600 0.118 0.000 2.064 177 M HA -0.172 4.308 4.480 -0.000 0.000 0.260 177 M C 2.119 178.684 176.300 0.440 0.000 1.073 177 M CA 2.442 57.943 55.300 0.335 0.000 1.124 177 M CB -1.161 31.414 32.600 -0.041 0.000 1.326 177 M HN -0.181 nan 8.290 nan 0.000 0.410 178 T N 0.008 114.707 114.554 0.241 0.000 2.607 178 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 178 T C 1.618 176.464 174.700 0.243 0.000 1.049 178 T CA 1.805 64.044 62.100 0.232 0.000 1.162 178 T CB -0.494 68.464 68.868 0.150 0.000 0.863 178 T HN 0.425 nan 8.240 nan 0.000 0.424 179 E N -0.323 120.013 120.200 0.227 0.000 2.065 179 E HA -0.211 4.139 4.350 -0.000 0.000 0.201 179 E C 1.989 178.694 176.600 0.174 0.000 1.016 179 E CA 1.489 57.996 56.400 0.178 0.000 0.818 179 E CB -0.294 29.532 29.700 0.211 0.000 0.749 179 E HN 0.572 nan 8.360 nan 0.000 0.453 180 Y N 0.849 121.308 120.300 0.265 0.000 2.151 180 Y HA -0.268 4.281 4.550 -0.000 0.000 0.284 180 Y C 1.965 177.920 175.900 0.091 0.000 1.166 180 Y CA 1.536 59.800 58.100 0.273 0.000 1.163 180 Y CB -0.187 38.581 38.460 0.512 0.000 0.974 180 Y HN 0.006 nan 8.280 nan 0.000 0.511 181 L N 0.018 121.414 121.223 0.289 0.000 1.961 181 L HA -0.309 4.030 4.340 -0.000 0.000 0.210 181 L C 2.198 179.107 176.870 0.066 0.000 1.072 181 L CA 1.862 56.797 54.840 0.159 0.000 0.749 181 L CB -0.779 41.472 42.059 0.320 0.000 0.889 181 L HN 0.202 nan 8.230 nan 0.000 0.432 182 N N -0.380 118.374 118.700 0.090 0.000 2.272 182 N HA -0.181 4.559 4.740 -0.000 0.000 0.185 182 N C 1.955 177.404 175.510 -0.102 0.000 1.014 182 N CA 1.140 54.202 53.050 0.020 0.000 0.870 182 N CB -0.244 38.244 38.487 0.002 0.000 0.975 182 N HN 0.228 nan 8.380 nan 0.000 0.433 183 R N -0.350 120.010 120.500 -0.233 0.000 2.064 183 R HA 0.160 4.500 4.340 -0.000 0.000 0.221 183 R C 1.127 177.062 176.300 -0.609 0.000 1.136 183 R CA 0.973 56.786 56.100 -0.479 0.000 0.980 183 R CB -0.081 29.778 30.300 -0.735 0.000 0.876 183 R HN 0.368 nan 8.270 nan 0.000 0.437 184 H N -1.114 117.716 119.070 -0.400 0.000 2.672 184 H HA 0.306 4.862 4.556 -0.000 0.000 0.277 184 H C 0.895 175.980 175.328 -0.405 0.000 1.074 184 H CA 0.315 56.079 56.048 -0.473 0.000 1.173 184 H CB 0.920 30.192 29.762 -0.818 0.000 1.558 184 H HN 0.129 nan 8.280 nan 0.000 0.539 185 L N -1.279 119.811 121.223 -0.221 0.000 2.854 185 L HA 0.049 4.389 4.340 -0.000 0.000 0.249 185 L C 2.267 179.083 176.870 -0.090 0.000 1.091 185 L CA 0.123 54.826 54.840 -0.229 0.000 0.935 185 L CB 0.230 42.105 42.059 -0.307 0.000 1.367 185 L HN 0.130 nan 8.230 nan 0.000 0.524 186 H N 0.995 120.006 119.070 -0.098 0.000 2.272 186 H HA -0.237 4.319 4.556 -0.000 0.000 0.289 186 H C 1.928 177.228 175.328 -0.045 0.000 1.100 186 H CA 2.811 58.833 56.048 -0.044 0.000 1.209 186 H CB -0.127 29.619 29.762 -0.025 0.000 1.348 186 H HN 0.100 nan 8.280 nan 0.000 0.481 187 T N -0.476 114.040 114.554 -0.064 0.000 2.529 187 T HA -0.293 4.057 4.350 -0.000 0.000 0.261 187 T C 1.578 176.188 174.700 -0.150 0.000 1.110 187 T CA 1.721 63.751 62.100 -0.116 0.000 1.192 187 T CB -1.199 67.663 68.868 -0.010 0.000 0.864 187 T HN 0.666 nan 8.240 nan 0.000 0.407 188 W N 1.572 122.706 121.300 -0.276 0.000 2.292 188 W HA -0.237 4.423 4.660 -0.000 0.000 0.304 188 W C 1.950 178.223 176.519 -0.409 0.000 1.228 188 W CA 1.314 58.465 57.345 -0.323 0.000 1.241 188 W CB -0.542 28.695 29.460 -0.371 0.000 1.142 188 W HN 0.279 nan 8.180 nan 0.000 0.520 189 I N 0.047 120.580 120.570 -0.062 0.000 2.226 189 I HA -0.339 3.831 4.170 -0.000 0.000 0.245 189 I C 2.239 178.137 176.117 -0.366 0.000 1.100 189 I CA 1.510 62.641 61.300 -0.282 0.000 1.374 189 I CB -0.693 37.092 38.000 -0.357 0.000 1.057 189 I HN 0.126 nan 8.210 nan 0.000 0.413 190 Q N -0.177 119.403 119.800 -0.366 0.000 2.403 190 Q HA -0.085 4.255 4.340 -0.000 0.000 0.203 190 Q C 0.883 176.718 176.000 -0.276 0.000 0.932 190 Q CA 0.556 56.184 55.803 -0.292 0.000 0.945 190 Q CB 0.213 28.751 28.738 -0.333 0.000 1.045 190 Q HN 0.448 nan 8.270 nan 0.000 0.511 191 D N 0.694 120.862 120.400 -0.387 0.000 2.216 191 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 191 D C 0.852 176.876 176.300 -0.460 0.000 0.960 191 D CA 0.673 54.437 54.000 -0.393 0.000 0.861 191 D CB 0.225 40.745 40.800 -0.465 0.000 0.985 191 D HN 0.106 nan 8.370 nan 0.000 0.493 192 N N -0.128 118.165 118.700 -0.678 0.000 2.327 192 N HA 0.165 4.905 4.740 -0.000 0.000 0.231 192 N C 0.591 175.990 175.510 -0.184 0.000 1.130 192 N CA 0.433 53.134 53.050 -0.582 0.000 0.845 192 N CB 1.257 39.002 38.487 -1.236 0.000 1.073 192 N HN 0.158 nan 8.380 nan 0.000 0.496 193 G N 0.544 109.260 108.800 -0.140 0.000 2.136 193 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.242 193 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.242 193 G C 0.627 175.559 174.900 0.053 0.000 0.989 193 G CA 0.315 45.404 45.100 -0.018 0.000 0.682 193 G HN 0.729 nan 8.290 nan 0.000 0.522 194 G N -1.370 107.443 108.800 0.021 0.000 2.601 194 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 194 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 194 G C 0.742 175.781 174.900 0.233 0.000 1.294 194 G CA 0.670 45.809 45.100 0.064 0.000 0.912 194 G HN 0.998 nan 8.290 nan 0.000 0.574 195 W N -0.210 121.237 121.300 0.245 0.000 2.584 195 W HA 0.233 4.892 4.660 -0.000 0.000 0.264 195 W C 2.311 178.865 176.519 0.059 0.000 1.264 195 W CA 0.871 58.311 57.345 0.157 0.000 1.306 195 W CB -0.026 29.480 29.460 0.077 0.000 1.110 195 W HN 0.644 nan 8.180 nan 0.000 0.606 196 D N 0.193 120.751 120.400 0.264 0.000 2.084 196 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 196 D C 2.349 178.695 176.300 0.077 0.000 0.990 196 D CA 2.088 56.175 54.000 0.146 0.000 0.826 196 D CB -0.461 40.403 40.800 0.106 0.000 0.971 196 D HN 0.007 nan 8.370 nan 0.000 0.453 197 A N -0.090 122.780 122.820 0.083 0.000 1.997 197 A HA -0.225 4.094 4.320 -0.000 0.000 0.221 197 A C 2.026 179.537 177.584 -0.123 0.000 1.172 197 A CA 1.306 53.367 52.037 0.040 0.000 0.645 197 A CB -0.997 18.099 19.000 0.160 0.000 0.813 197 A HN 0.399 nan 8.150 nan 0.000 0.454 198 F N 0.540 120.206 119.950 -0.472 0.000 2.128 198 F HA -0.091 4.436 4.527 -0.000 0.000 0.295 198 F C 2.151 177.758 175.800 -0.322 0.000 1.100 198 F CA 1.865 59.370 58.000 -0.824 0.000 1.260 198 F CB -0.272 37.895 39.000 -1.389 0.000 1.009 198 F HN 0.005 nan 8.300 nan 0.000 0.476 199 V N 1.163 121.048 119.914 -0.048 0.000 2.568 199 V HA -0.299 3.821 4.120 -0.000 0.000 0.253 199 V C 2.251 178.262 176.094 -0.138 0.000 1.072 199 V CA 2.149 64.414 62.300 -0.058 0.000 1.084 199 V CB -1.127 30.732 31.823 0.060 0.000 0.676 199 V HN 0.580 nan 8.190 nan 0.000 0.469 200 E N 0.385 120.505 120.200 -0.133 0.000 2.122 200 E HA -0.139 4.211 4.350 -0.000 0.000 0.190 200 E C 2.206 178.713 176.600 -0.156 0.000 0.977 200 E CA 0.967 57.303 56.400 -0.108 0.000 0.820 200 E CB -0.310 29.354 29.700 -0.060 0.000 0.770 200 E HN 0.503 nan 8.360 nan 0.000 0.462 201 L N -0.236 120.847 121.223 -0.234 0.000 1.994 201 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 201 L C 2.264 178.994 176.870 -0.234 0.000 1.071 201 L CA 1.598 56.307 54.840 -0.219 0.000 0.745 201 L CB -0.267 41.628 42.059 -0.273 0.000 0.892 201 L HN 0.286 nan 8.230 nan 0.000 0.431 202 Y N 0.360 120.348 120.300 -0.519 0.000 2.561 202 Y HA -0.006 4.544 4.550 -0.000 0.000 0.291 202 Y C 2.082 177.839 175.900 -0.238 0.000 1.141 202 Y CA 0.556 58.412 58.100 -0.407 0.000 1.303 202 Y CB -0.467 37.619 38.460 -0.623 0.000 1.015 202 Y HN 0.199 nan 8.280 nan 0.000 0.547 203 G N 1.911 110.608 108.800 -0.172 0.000 2.681 203 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.220 203 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.220 203 G C -0.456 174.341 174.900 -0.172 0.000 1.210 203 G CA 1.115 46.139 45.100 -0.126 0.000 0.783 203 G HN 0.394 nan 8.290 nan 0.000 0.609 204 P HA 0.079 nan 4.420 nan 0.000 0.242 204 P C 0.716 177.865 177.300 -0.250 0.000 1.198 204 P CA 0.968 63.963 63.100 -0.175 0.000 0.756 204 P CB 0.208 31.826 31.700 -0.136 0.000 0.911 205 S N -1.707 113.731 115.700 -0.436 0.000 2.559 205 S HA 0.205 4.675 4.470 -0.000 0.000 0.226 205 S C 0.999 175.378 174.600 -0.368 0.000 1.000 205 S CA -0.288 57.567 58.200 -0.575 0.000 0.948 205 S CB -0.025 62.392 63.200 -1.305 0.000 0.870 205 S HN 0.024 nan 8.310 nan 0.000 0.497 206 M N 0.000 119.480 119.600 -0.200 0.000 2.572 206 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 206 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 206 M CB 0.000 32.607 32.600 0.011 0.000 1.302 206 M HN 0.000 nan 8.290 nan 0.000 0.411