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 3bz4_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQAAFS NPVTLGTSAS IScRSSSDGI TYLYWYLQKP GQSPHLLIYH DATA SEQUENCE LSNLASGVPD RFSSSGSGTD FTLRISRVEA EDVGIYYcAH NVELPRTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNE 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.286 176.300 -0.023 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 1 D CB 0.000 40.810 40.800 0.017 0.000 0.688 2 I N 0.944 121.478 120.570 -0.059 0.000 2.496 2 I HA 0.191 4.362 4.170 0.001 0.000 0.285 2 I C 0.131 176.252 176.117 0.007 0.000 1.080 2 I CA -0.469 60.775 61.300 -0.093 0.000 1.404 2 I CB 0.814 38.605 38.000 -0.348 0.000 1.403 2 I HN 0.026 nan 8.210 nan 0.000 0.539 3 V N 7.556 127.481 119.914 0.019 0.000 2.383 3 V HA 0.304 4.425 4.120 0.001 0.000 0.275 3 V C 0.294 176.436 176.094 0.078 0.000 1.036 3 V CA -0.556 61.777 62.300 0.054 0.000 0.889 3 V CB 1.251 33.100 31.823 0.043 0.000 0.985 3 V HN 0.557 nan 8.190 nan 0.000 0.459 4 M N 4.051 123.716 119.600 0.109 0.000 2.129 4 M HA 0.407 4.888 4.480 0.001 0.000 0.348 4 M C -0.142 176.235 176.300 0.128 0.000 1.116 4 M CA -0.069 55.310 55.300 0.133 0.000 1.022 4 M CB 1.110 33.794 32.600 0.140 0.000 1.599 4 M HN 0.509 nan 8.290 nan 0.000 0.449 5 T N 4.774 119.403 114.554 0.124 0.000 2.791 5 T HA 0.597 4.948 4.350 0.001 0.000 0.288 5 T C -0.172 174.605 174.700 0.128 0.000 0.999 5 T CA -0.740 61.425 62.100 0.108 0.000 0.952 5 T CB 1.246 70.161 68.868 0.077 0.000 0.938 5 T HN 0.667 nan 8.240 nan 0.000 0.444 6 Q N 1.574 121.450 119.800 0.126 0.000 2.416 6 Q HA 0.798 5.138 4.340 0.001 0.000 0.281 6 Q C -1.105 174.944 176.000 0.082 0.000 1.067 6 Q CA -1.414 54.472 55.803 0.138 0.000 0.809 6 Q CB 1.866 30.728 28.738 0.207 0.000 1.418 6 Q HN 0.599 nan 8.270 nan 0.000 0.411 7 A N 1.027 123.891 122.820 0.073 0.000 2.462 7 A HA 0.477 4.798 4.320 0.001 0.000 0.243 7 A C 1.026 178.581 177.584 -0.048 0.000 1.076 7 A CA 0.343 52.401 52.037 0.035 0.000 0.773 7 A CB 0.305 19.343 19.000 0.063 0.000 1.010 7 A HN 1.010 nan 8.150 nan 0.000 0.493 8 A N 1.910 124.639 122.820 -0.153 0.000 1.969 8 A HA 0.320 4.641 4.320 0.001 0.000 0.218 8 A C 0.255 177.375 177.584 -0.774 0.000 1.169 8 A CA 0.926 52.661 52.037 -0.504 0.000 0.635 8 A CB -0.236 18.352 19.000 -0.686 0.000 0.810 8 A HN 0.689 nan 8.150 nan 0.000 0.445 9 F N -0.656 119.321 119.950 0.045 0.000 2.540 9 F HA 0.469 4.997 4.527 0.001 0.000 0.317 9 F C 0.680 176.506 175.800 0.042 0.000 1.104 9 F CA -0.765 57.262 58.000 0.044 0.000 0.913 9 F CB 1.677 40.698 39.000 0.035 0.000 1.170 9 F HN 0.060 nan 8.300 nan 0.000 0.450 10 S N 1.286 117.114 115.700 0.213 0.000 2.645 10 S HA 0.330 4.801 4.470 0.001 0.000 0.266 10 S C -0.159 174.513 174.600 0.120 0.000 1.258 10 S CA -0.733 57.539 58.200 0.121 0.000 0.990 10 S CB 0.752 63.994 63.200 0.070 0.000 0.967 10 S HN 0.575 nan 8.310 nan 0.000 0.556 11 N N 2.009 120.752 118.700 0.072 0.000 2.497 11 N HA 0.356 5.097 4.740 0.001 0.000 0.268 11 N C -2.695 172.853 175.510 0.063 0.000 1.171 11 N CA -1.437 51.649 53.050 0.060 0.000 0.948 11 N CB 0.086 38.594 38.487 0.036 0.000 1.069 11 N HN 0.412 nan 8.380 nan 0.000 0.460 12 P HA -0.030 nan 4.420 nan 0.000 0.262 12 P C -0.899 176.438 177.300 0.061 0.000 1.182 12 P CA 0.141 63.296 63.100 0.092 0.000 0.761 12 P CB 0.493 32.262 31.700 0.115 0.000 0.795 13 V N 4.294 124.238 119.914 0.049 0.000 2.448 13 V HA 0.211 4.332 4.120 0.001 0.000 0.295 13 V C 0.430 176.525 176.094 0.001 0.000 1.025 13 V CA -0.452 61.855 62.300 0.012 0.000 0.859 13 V CB 1.716 33.533 31.823 -0.010 0.000 0.988 13 V HN 0.459 nan 8.190 nan 0.000 0.431 14 T N 6.179 120.727 114.554 -0.011 0.000 2.928 14 T HA 0.257 4.608 4.350 0.001 0.000 0.305 14 T C 0.344 175.021 174.700 -0.039 0.000 1.035 14 T CA -0.049 62.034 62.100 -0.028 0.000 1.145 14 T CB 0.134 68.987 68.868 -0.025 0.000 0.963 14 T HN 0.371 nan 8.240 nan 0.000 0.545 15 L N 2.834 124.028 121.223 -0.048 0.000 2.559 15 L HA 0.188 4.529 4.340 0.001 0.000 0.282 15 L C 1.668 178.510 176.870 -0.046 0.000 1.232 15 L CA 0.772 55.583 54.840 -0.048 0.000 0.885 15 L CB -0.113 41.915 42.059 -0.051 0.000 1.131 15 L HN 1.095 nan 8.230 nan 0.000 0.498 16 G N 1.403 110.172 108.800 -0.051 0.000 2.176 16 G HA2 -0.279 3.681 3.960 0.001 0.000 0.253 16 G HA3 -0.279 3.681 3.960 0.001 0.000 0.253 16 G C 0.273 175.139 174.900 -0.056 0.000 0.979 16 G CA 0.359 45.428 45.100 -0.051 0.000 0.641 16 G HN 0.815 nan 8.290 nan 0.000 0.530 17 T N -2.084 112.434 114.554 -0.059 0.000 2.870 17 T HA 0.765 5.116 4.350 0.001 0.000 0.277 17 T C 0.189 174.840 174.700 -0.081 0.000 1.000 17 T CA 0.334 62.398 62.100 -0.061 0.000 0.982 17 T CB 2.008 70.848 68.868 -0.046 0.000 1.249 17 T HN 0.488 nan 8.240 nan 0.000 0.589 18 S N 0.292 115.943 115.700 -0.082 0.000 2.541 18 S HA 0.729 5.200 4.470 0.001 0.000 0.283 18 S C -0.087 174.450 174.600 -0.105 0.000 1.196 18 S CA -0.755 57.380 58.200 -0.109 0.000 1.062 18 S CB 0.943 64.082 63.200 -0.101 0.000 1.009 18 S HN 1.057 nan 8.310 nan 0.000 0.502 19 A N 1.832 124.566 122.820 -0.144 0.000 2.320 19 A HA 0.821 5.142 4.320 0.001 0.000 0.334 19 A C -0.225 177.260 177.584 -0.165 0.000 1.147 19 A CA -0.681 51.270 52.037 -0.143 0.000 0.820 19 A CB 1.344 20.240 19.000 -0.173 0.000 1.218 19 A HN 0.626 nan 8.150 nan 0.000 0.482 20 S N 0.984 116.603 115.700 -0.136 0.000 2.614 20 S HA 0.671 5.141 4.470 0.001 0.000 0.288 20 S C -1.165 173.363 174.600 -0.119 0.000 1.137 20 S CA -0.446 57.677 58.200 -0.129 0.000 0.992 20 S CB 0.243 63.400 63.200 -0.073 0.000 1.026 20 S HN 0.525 nan 8.310 nan 0.000 0.486 21 I N 3.545 124.015 120.570 -0.168 0.000 2.436 21 I HA 0.365 4.536 4.170 0.001 0.000 0.289 21 I C 0.017 176.159 176.117 0.042 0.000 1.010 21 I CA -0.519 60.716 61.300 -0.108 0.000 1.098 21 I CB 2.240 40.087 38.000 -0.256 0.000 1.266 21 I HN 0.459 nan 8.210 nan 0.000 0.434 22 S N 4.290 120.080 115.700 0.151 0.000 2.585 22 S HA 0.533 5.003 4.470 0.001 0.000 0.277 22 S C -0.703 174.126 174.600 0.382 0.000 1.241 22 S CA -0.491 57.856 58.200 0.245 0.000 1.041 22 S CB 1.742 65.024 63.200 0.137 0.000 0.987 22 S HN 0.736 nan 8.310 nan 0.000 0.512 23 c N 3.014 121.869 118.600 0.426 0.000 3.090 23 c HA 0.871 5.442 4.570 0.001 0.000 0.305 23 c C -1.287 172.938 174.090 0.225 0.000 1.292 23 c CA -0.725 55.819 56.329 0.360 0.000 1.482 23 c CB 1.249 43.971 42.510 0.355 0.000 1.897 23 c HN 1.123 nan 8.230 nan 0.000 0.469 24 R N 2.104 122.698 120.500 0.157 0.000 2.774 24 R HA 0.840 5.181 4.340 0.001 0.000 0.272 24 R C -1.216 175.170 176.300 0.143 0.000 1.000 24 R CA -0.253 55.846 56.100 -0.001 0.000 0.906 24 R CB 1.681 31.939 30.300 -0.071 0.000 1.227 24 R HN 0.853 nan 8.270 nan 0.000 0.468 25 S N -0.179 115.595 115.700 0.122 0.000 2.536 25 S HA 0.240 4.710 4.470 0.001 0.000 0.298 25 S C 0.446 175.080 174.600 0.057 0.000 1.083 25 S CA -0.423 57.875 58.200 0.163 0.000 0.995 25 S CB 1.811 65.185 63.200 0.290 0.000 1.058 25 S HN 0.779 nan 8.310 nan 0.000 0.488 26 S N 0.480 116.201 115.700 0.035 0.000 2.660 26 S HA 0.091 4.561 4.470 0.001 0.000 0.223 26 S C 0.990 175.586 174.600 -0.007 0.000 0.963 26 S CA 0.395 58.599 58.200 0.007 0.000 0.932 26 S CB -0.801 62.401 63.200 0.003 0.000 0.775 26 S HN 1.107 nan 8.310 nan 0.000 0.531 27 S N 0.356 116.095 115.700 0.065 0.000 2.546 27 S HA 0.052 4.523 4.470 0.001 0.000 0.282 27 S C 0.884 175.510 174.600 0.043 0.000 1.074 27 S CA 0.238 58.464 58.200 0.043 0.000 1.254 27 S CB -0.442 62.776 63.200 0.030 0.000 1.103 27 S HN 0.513 nan 8.310 nan 0.000 0.589 28 D N 2.158 122.597 120.400 0.065 0.000 2.363 28 D HA 0.297 4.938 4.640 0.001 0.000 0.226 28 D C 1.546 177.858 176.300 0.020 0.000 1.020 28 D CA 1.011 55.042 54.000 0.052 0.000 0.892 28 D CB -0.648 40.201 40.800 0.082 0.000 0.900 28 D HN 0.780 nan 8.370 nan 0.000 0.531 29 G N -0.109 108.700 108.800 0.014 0.000 2.195 29 G HA2 -0.268 3.693 3.960 0.001 0.000 0.246 29 G HA3 -0.268 3.693 3.960 0.001 0.000 0.246 29 G C 0.172 175.027 174.900 -0.074 0.000 0.984 29 G CA 0.141 45.231 45.100 -0.018 0.000 0.633 29 G HN 0.435 nan 8.290 nan 0.000 0.525 30 I N 1.949 122.433 120.570 -0.144 0.000 2.396 30 I HA 0.369 4.540 4.170 0.001 0.000 0.292 30 I C 0.367 176.275 176.117 -0.349 0.000 0.999 30 I CA -0.299 60.768 61.300 -0.388 0.000 1.310 30 I CB 1.547 39.040 38.000 -0.845 0.000 1.404 30 I HN -0.007 nan 8.210 nan 0.000 0.496 31 T N 5.842 120.211 114.554 -0.310 0.000 2.738 31 T HA 0.256 4.606 4.350 0.001 0.000 0.298 31 T C -0.220 174.320 174.700 -0.266 0.000 0.962 31 T CA -0.165 61.845 62.100 -0.151 0.000 0.972 31 T CB -0.118 68.730 68.868 -0.033 0.000 0.928 31 T HN 0.214 nan 8.240 nan 0.000 0.474 32 Y N 3.705 123.986 120.300 -0.031 0.000 2.851 32 Y HA 0.273 4.824 4.550 0.001 0.000 0.369 32 Y C 0.410 176.367 175.900 0.096 0.000 1.226 32 Y CA -0.634 57.518 58.100 0.087 0.000 1.949 32 Y CB -0.052 38.515 38.460 0.179 0.000 2.059 32 Y HN 0.346 nan 8.280 nan 0.000 0.420 33 L N 2.079 123.233 121.223 -0.115 0.000 2.322 33 L HA 0.504 4.845 4.340 0.001 0.000 0.281 33 L C -1.637 175.008 176.870 -0.374 0.000 1.014 33 L CA -0.754 53.886 54.840 -0.334 0.000 0.815 33 L CB 1.061 42.631 42.059 -0.815 0.000 1.247 33 L HN 0.224 nan 8.230 nan 0.000 0.421 34 Y N 2.873 122.948 120.300 -0.376 0.000 2.499 34 Y HA 0.429 4.980 4.550 0.001 0.000 0.347 34 Y C -0.935 174.707 175.900 -0.431 0.000 0.987 34 Y CA -0.540 57.382 58.100 -0.297 0.000 1.044 34 Y CB 1.829 40.182 38.460 -0.177 0.000 1.245 34 Y HN 0.537 nan 8.280 nan 0.000 0.461 35 W N 2.434 123.676 121.300 -0.098 0.000 2.587 35 W HA 0.634 5.294 4.660 0.001 0.000 0.324 35 W C -1.451 174.916 176.519 -0.253 0.000 1.040 35 W CA -0.737 56.587 57.345 -0.035 0.000 1.222 35 W CB 1.226 30.703 29.460 0.028 0.000 1.381 35 W HN 0.355 nan 8.180 nan 0.000 0.483 36 Y N 2.977 123.514 120.300 0.395 0.000 2.468 36 Y HA 0.607 5.158 4.550 0.001 0.000 0.342 36 Y C -0.442 175.489 175.900 0.053 0.000 1.021 36 Y CA -1.377 56.822 58.100 0.165 0.000 1.079 36 Y CB 1.604 40.157 38.460 0.155 0.000 1.226 36 Y HN 0.149 nan 8.280 nan 0.000 0.460 37 L N 3.085 124.187 121.223 -0.203 0.000 2.333 37 L HA 0.483 4.824 4.340 0.001 0.000 0.280 37 L C -0.848 175.859 176.870 -0.271 0.000 1.004 37 L CA -0.638 53.925 54.840 -0.461 0.000 0.820 37 L CB 1.723 43.336 42.059 -0.744 0.000 1.247 37 L HN 0.731 nan 8.230 nan 0.000 0.416 38 Q N 4.572 124.325 119.800 -0.078 0.000 2.431 38 Q HA 0.354 4.695 4.340 0.001 0.000 0.249 38 Q C -0.859 175.139 176.000 -0.003 0.000 1.025 38 Q CA -0.528 55.298 55.803 0.039 0.000 0.835 38 Q CB 0.765 29.609 28.738 0.176 0.000 1.207 38 Q HN 0.623 nan 8.270 nan 0.000 0.490 39 K N 3.733 124.154 120.400 0.035 0.000 2.258 39 K HA 0.272 4.593 4.320 0.001 0.000 0.264 39 K C -2.358 174.263 176.600 0.036 0.000 1.007 39 K CA -1.700 54.606 56.287 0.032 0.000 0.941 39 K CB 0.295 32.831 32.500 0.060 0.000 0.966 39 K HN 0.432 nan 8.250 nan 0.000 0.480 40 P HA -0.079 nan 4.420 nan 0.000 0.261 40 P C 0.508 177.823 177.300 0.025 0.000 1.183 40 P CA 0.928 64.048 63.100 0.033 0.000 0.761 40 P CB 0.390 32.108 31.700 0.030 0.000 0.785 41 G N 1.794 110.609 108.800 0.024 0.000 2.179 41 G HA2 -0.250 3.710 3.960 0.001 0.000 0.260 41 G HA3 -0.250 3.710 3.960 0.001 0.000 0.260 41 G C 0.110 175.017 174.900 0.012 0.000 0.977 41 G CA -0.085 45.024 45.100 0.015 0.000 0.641 41 G HN 0.582 nan 8.290 nan 0.000 0.533 42 Q N -0.060 119.752 119.800 0.020 0.000 2.333 42 Q HA 0.689 5.030 4.340 0.001 0.000 0.266 42 Q C -0.049 175.963 176.000 0.020 0.000 1.053 42 Q CA -0.543 55.273 55.803 0.022 0.000 0.890 42 Q CB 1.531 30.294 28.738 0.041 0.000 1.337 42 Q HN 0.221 nan 8.270 nan 0.000 0.474 43 S N 1.525 117.235 115.700 0.017 0.000 2.632 43 S HA 0.343 4.814 4.470 0.001 0.000 0.267 43 S C -2.272 172.351 174.600 0.038 0.000 1.276 43 S CA -0.991 57.208 58.200 -0.003 0.000 0.998 43 S CB 0.266 63.457 63.200 -0.015 0.000 0.953 43 S HN 0.353 nan 8.310 nan 0.000 0.547 44 P HA 0.175 nan 4.420 nan 0.000 0.269 44 P C -0.724 176.659 177.300 0.138 0.000 1.215 44 P CA -0.003 63.103 63.100 0.009 0.000 0.780 44 P CB 0.289 31.886 31.700 -0.172 0.000 0.898 45 H N 0.555 119.708 119.070 0.138 0.000 2.895 45 H HA 0.420 4.977 4.556 0.001 0.000 0.373 45 H C -1.124 174.370 175.328 0.277 0.000 1.174 45 H CA -1.341 54.811 56.048 0.173 0.000 1.144 45 H CB 0.784 30.586 29.762 0.066 0.000 1.793 45 H HN 0.199 nan 8.280 nan 0.000 0.551 46 L N 2.559 123.977 121.223 0.325 0.000 2.462 46 L HA 0.059 4.400 4.340 0.001 0.000 0.272 46 L C 0.182 177.070 176.870 0.030 0.000 1.166 46 L CA 0.218 55.094 54.840 0.061 0.000 0.880 46 L CB -0.094 42.029 42.059 0.107 0.000 1.142 46 L HN 0.765 nan 8.230 nan 0.000 0.473 47 L N 4.904 126.076 121.223 -0.085 0.000 2.356 47 L HA 0.286 4.627 4.340 0.001 0.000 0.193 47 L C -0.022 176.846 176.870 -0.003 0.000 1.087 47 L CA 0.123 54.923 54.840 -0.068 0.000 0.817 47 L CB 0.238 42.231 42.059 -0.110 0.000 1.035 47 L HN 0.453 nan 8.230 nan 0.000 0.482 48 I N -0.542 120.052 120.570 0.039 0.000 2.582 48 I HA 0.265 4.435 4.170 0.001 0.000 0.292 48 I C -1.028 175.060 176.117 -0.048 0.000 1.066 48 I CA -0.625 60.691 61.300 0.025 0.000 1.053 48 I CB 1.738 39.835 38.000 0.163 0.000 1.241 48 I HN 0.028 nan 8.210 nan 0.000 0.421 49 Y N 1.838 121.978 120.300 -0.267 0.000 2.570 49 Y HA 0.553 5.104 4.550 0.001 0.000 0.345 49 Y C 0.335 175.913 175.900 -0.537 0.000 1.014 49 Y CA -1.229 56.492 58.100 -0.632 0.000 1.063 49 Y CB 0.746 38.885 38.460 -0.535 0.000 1.272 49 Y HN 0.696 nan 8.280 nan 0.000 0.477 50 H N 2.830 121.444 119.070 -0.760 0.000 2.626 50 H HA -0.246 4.311 4.556 0.001 0.000 0.317 50 H C 0.662 175.726 175.328 -0.440 0.000 1.140 50 H CA 0.472 56.190 56.048 -0.551 0.000 1.134 50 H CB -0.670 28.882 29.762 -0.349 0.000 1.486 50 H HN 0.888 nan 8.280 nan 0.000 0.417 51 L N -1.699 119.344 121.223 -0.300 0.000 3.417 51 L HA -0.378 3.962 4.340 0.001 0.000 0.368 51 L C 1.083 177.910 176.870 -0.072 0.000 0.810 51 L CA 2.753 57.494 54.840 -0.165 0.000 3.108 51 L CB -1.495 40.504 42.059 -0.100 0.000 0.687 51 L HN 0.354 nan 8.230 nan 0.000 0.756 52 S N -0.703 114.906 115.700 -0.152 0.000 2.787 52 S HA 0.363 4.834 4.470 0.001 0.000 0.255 52 S C 0.100 174.573 174.600 -0.212 0.000 1.051 52 S CA -0.233 57.899 58.200 -0.113 0.000 1.124 52 S CB 0.259 63.414 63.200 -0.074 0.000 1.104 52 S HN 0.511 nan 8.310 nan 0.000 0.623 53 N N 2.048 120.483 118.700 -0.442 0.000 2.426 53 N HA 0.404 5.145 4.740 0.001 0.000 0.275 53 N C -1.018 174.163 175.510 -0.547 0.000 1.019 53 N CA -0.330 52.331 53.050 -0.649 0.000 0.941 53 N CB 1.160 38.890 38.487 -1.263 0.000 1.123 53 N HN 0.091 nan 8.380 nan 0.000 0.486 54 L N 1.713 122.801 121.223 -0.224 0.000 2.349 54 L HA 0.338 4.679 4.340 0.001 0.000 0.275 54 L C 0.987 177.917 176.870 0.100 0.000 1.115 54 L CA -0.234 54.580 54.840 -0.044 0.000 0.820 54 L CB 0.552 42.618 42.059 0.011 0.000 1.135 54 L HN 0.537 nan 8.230 nan 0.000 0.445 55 A N 2.182 125.094 122.820 0.153 0.000 2.366 55 A HA 0.349 4.670 4.320 0.001 0.000 0.249 55 A C 0.492 178.143 177.584 0.112 0.000 1.084 55 A CA -0.256 51.897 52.037 0.194 0.000 0.794 55 A CB 0.167 19.253 19.000 0.143 0.000 1.034 55 A HN 0.680 nan 8.150 nan 0.000 0.491 56 S N 0.188 115.940 115.700 0.087 0.000 2.596 56 S HA 0.374 4.845 4.470 0.001 0.000 0.298 56 S C 1.423 176.048 174.600 0.042 0.000 1.255 56 S CA 1.180 59.413 58.200 0.055 0.000 1.083 56 S CB -0.653 62.566 63.200 0.033 0.000 0.837 56 S HN 2.479 nan 8.310 nan 0.000 0.499 57 G N 3.041 111.864 108.800 0.039 0.000 2.176 57 G HA2 -0.232 3.729 3.960 0.001 0.000 0.253 57 G HA3 -0.232 3.729 3.960 0.001 0.000 0.253 57 G C 0.120 175.043 174.900 0.038 0.000 0.979 57 G CA 0.011 45.129 45.100 0.030 0.000 0.641 57 G HN 1.042 nan 8.290 nan 0.000 0.530 58 V N 3.123 123.063 119.914 0.044 0.000 2.555 58 V HA 0.397 4.518 4.120 0.001 0.000 0.286 58 V C -1.074 175.088 176.094 0.113 0.000 1.044 58 V CA -1.040 61.285 62.300 0.041 0.000 1.026 58 V CB 1.021 32.835 31.823 -0.015 0.000 0.981 58 V HN 0.225 nan 8.190 nan 0.000 0.480 59 P HA 0.112 nan 4.420 nan 0.000 0.269 59 P C 0.123 177.569 177.300 0.244 0.000 1.209 59 P CA -0.255 62.976 63.100 0.219 0.000 0.776 59 P CB 0.455 32.311 31.700 0.260 0.000 0.876 60 D N 1.586 122.060 120.400 0.124 0.000 2.378 60 D HA -0.101 4.540 4.640 0.001 0.000 0.227 60 D C 1.138 177.459 176.300 0.035 0.000 1.012 60 D CA 0.577 54.626 54.000 0.082 0.000 0.905 60 D CB -0.371 40.453 40.800 0.040 0.000 0.895 60 D HN 0.281 nan 8.370 nan 0.000 0.532 61 R N -0.644 119.856 120.500 0.000 0.000 2.193 61 R HA 0.017 4.358 4.340 0.001 0.000 0.229 61 R C 0.086 176.206 176.300 -0.300 0.000 1.110 61 R CA 0.450 56.441 56.100 -0.180 0.000 0.988 61 R CB -0.248 29.870 30.300 -0.303 0.000 0.871 61 R HN 0.208 nan 8.270 nan 0.000 0.458 62 F N 0.751 120.675 119.950 -0.043 0.000 2.410 62 F HA 0.165 4.693 4.527 0.001 0.000 0.348 62 F C 0.652 176.405 175.800 -0.079 0.000 1.106 62 F CA -0.294 57.662 58.000 -0.074 0.000 1.163 62 F CB 1.407 40.381 39.000 -0.043 0.000 1.129 62 F HN -0.105 nan 8.300 nan 0.000 0.516 63 S N 1.130 116.854 115.700 0.040 0.000 2.570 63 S HA 0.788 5.259 4.470 0.001 0.000 0.270 63 S C -1.009 173.577 174.600 -0.023 0.000 1.149 63 S CA -0.866 57.337 58.200 0.005 0.000 0.837 63 S CB 1.874 65.062 63.200 -0.019 0.000 1.124 63 S HN 0.624 nan 8.310 nan 0.000 0.465 64 S N 0.496 116.205 115.700 0.016 0.000 2.536 64 S HA 0.862 5.333 4.470 0.001 0.000 0.271 64 S C -1.048 173.617 174.600 0.108 0.000 1.134 64 S CA -0.017 58.234 58.200 0.084 0.000 0.897 64 S CB 1.300 64.624 63.200 0.207 0.000 1.094 64 S HN 1.848 nan 8.310 nan 0.000 0.473 65 S N 2.086 117.882 115.700 0.160 0.000 2.651 65 S HA 1.030 5.501 4.470 0.001 0.000 0.279 65 S C -0.087 174.649 174.600 0.226 0.000 1.148 65 S CA -0.282 58.001 58.200 0.137 0.000 0.837 65 S CB 1.189 64.436 63.200 0.079 0.000 1.138 65 S HN 1.866 nan 8.310 nan 0.000 0.478 66 G N 0.310 109.226 108.800 0.194 0.000 2.325 66 G HA2 0.493 4.454 3.960 0.001 0.000 0.297 66 G HA3 0.493 4.454 3.960 0.001 0.000 0.297 66 G C -0.510 174.487 174.900 0.162 0.000 1.448 66 G CA -0.099 45.140 45.100 0.231 0.000 0.838 66 G HN 1.519 nan 8.290 nan 0.000 0.579 67 S N -0.963 114.779 115.700 0.069 0.000 2.481 67 S HA 0.632 5.103 4.470 0.001 0.000 0.267 67 S C 1.886 176.579 174.600 0.155 0.000 1.174 67 S CA 0.691 58.922 58.200 0.051 0.000 1.027 67 S CB 0.820 63.999 63.200 -0.034 0.000 1.117 67 S HN 1.947 nan 8.310 nan 0.000 0.495 68 G N -0.303 108.562 108.800 0.108 0.000 2.534 68 G HA2 0.090 4.051 3.960 0.001 0.000 0.217 68 G HA3 0.090 4.051 3.960 0.001 0.000 0.217 68 G C 1.138 176.160 174.900 0.203 0.000 1.128 68 G CA 1.088 46.301 45.100 0.189 0.000 0.784 68 G HN 0.973 nan 8.290 nan 0.000 0.542 69 T N -4.329 110.152 114.554 -0.121 0.000 2.969 69 T HA 0.233 4.584 4.350 0.001 0.000 0.258 69 T C -0.013 174.162 174.700 -0.874 0.000 0.962 69 T CA -0.203 61.712 62.100 -0.308 0.000 0.903 69 T CB 0.909 69.695 68.868 -0.137 0.000 1.177 69 T HN 0.013 nan 8.240 nan 0.000 0.511 70 D N 0.860 120.626 120.400 -1.057 0.000 2.787 70 D HA 0.567 5.208 4.640 0.001 0.000 0.246 70 D C -1.526 174.255 176.300 -0.865 0.000 1.150 70 D CA -0.279 53.199 54.000 -0.870 0.000 0.864 70 D CB 2.124 42.723 40.800 -0.336 0.000 1.481 70 D HN 0.231 nan 8.370 nan 0.000 0.509 71 F N -0.227 119.791 119.950 0.112 0.000 2.599 71 F HA 0.519 5.047 4.527 0.002 0.000 0.311 71 F C 0.157 176.123 175.800 0.278 0.000 1.076 71 F CA -0.774 57.337 58.000 0.185 0.000 0.937 71 F CB 2.208 41.314 39.000 0.177 0.000 1.282 71 F HN -0.092 nan 8.300 nan 0.000 0.460 72 T N 2.774 117.608 114.554 0.467 0.000 3.031 72 T HA 0.427 4.777 4.350 0.001 0.000 0.305 72 T C -1.508 173.279 174.700 0.145 0.000 0.985 72 T CA -0.365 61.894 62.100 0.265 0.000 1.008 72 T CB 1.442 70.381 68.868 0.117 0.000 1.005 72 T HN 0.533 nan 8.240 nan 0.000 0.444 73 L N 3.799 124.924 121.223 -0.164 0.000 2.276 73 L HA 0.669 5.010 4.340 0.001 0.000 0.286 73 L C 0.177 176.845 176.870 -0.337 0.000 1.061 73 L CA -0.227 54.288 54.840 -0.542 0.000 0.807 73 L CB 0.610 41.829 42.059 -1.400 0.000 1.177 73 L HN 0.612 nan 8.230 nan 0.000 0.429 74 R N 5.499 125.856 120.500 -0.238 0.000 2.562 74 R HA 0.697 5.038 4.340 0.001 0.000 0.298 74 R C -1.510 174.636 176.300 -0.256 0.000 0.961 74 R CA -0.604 55.372 56.100 -0.207 0.000 0.881 74 R CB 1.071 31.292 30.300 -0.132 0.000 1.159 74 R HN 0.763 nan 8.270 nan 0.000 0.450 75 I N 4.096 124.476 120.570 -0.317 0.000 2.420 75 I HA 0.200 4.371 4.170 0.001 0.000 0.282 75 I C -0.009 175.901 176.117 -0.344 0.000 1.019 75 I CA -0.755 60.259 61.300 -0.477 0.000 1.130 75 I CB 1.829 39.501 38.000 -0.547 0.000 1.262 75 I HN 0.691 nan 8.210 nan 0.000 0.454 76 S N 5.198 120.711 115.700 -0.312 0.000 2.601 76 S HA 0.467 4.937 4.470 0.001 0.000 0.271 76 S C 0.549 175.025 174.600 -0.207 0.000 1.305 76 S CA -0.589 57.486 58.200 -0.208 0.000 1.022 76 S CB 0.868 63.975 63.200 -0.154 0.000 0.940 76 S HN 0.729 nan 8.310 nan 0.000 0.525 77 R N -0.013 120.402 120.500 -0.141 0.000 3.158 77 R HA -0.108 4.232 4.340 0.001 0.000 0.244 77 R C -0.549 175.675 176.300 -0.127 0.000 0.900 77 R CA 0.332 56.364 56.100 -0.112 0.000 0.618 77 R CB -2.335 27.910 30.300 -0.091 0.000 1.061 77 R HN 0.535 nan 8.270 nan 0.000 0.471 78 V N 1.459 121.295 119.914 -0.131 0.000 2.720 78 V HA -0.101 4.020 4.120 0.001 0.000 0.307 78 V C 1.220 177.276 176.094 -0.064 0.000 1.071 78 V CA 0.953 63.183 62.300 -0.117 0.000 1.199 78 V CB 0.687 32.454 31.823 -0.093 0.000 0.900 78 V HN 0.331 nan 8.190 nan 0.000 0.494 79 E N 2.702 122.882 120.200 -0.034 0.000 2.249 79 E HA 0.586 4.937 4.350 0.001 0.000 0.263 79 E C 0.894 177.504 176.600 0.016 0.000 0.950 79 E CA -0.310 56.087 56.400 -0.005 0.000 0.827 79 E CB 1.607 31.315 29.700 0.014 0.000 1.220 79 E HN 0.628 nan 8.360 nan 0.000 0.411 80 A N 1.463 124.286 122.820 0.005 0.000 1.972 80 A HA -0.226 4.095 4.320 0.001 0.000 0.219 80 A C 1.830 179.431 177.584 0.029 0.000 1.169 80 A CA 1.899 53.938 52.037 0.003 0.000 0.635 80 A CB -0.689 18.299 19.000 -0.020 0.000 0.810 80 A HN 0.766 nan 8.150 nan 0.000 0.446 81 E N -0.450 119.777 120.200 0.045 0.000 2.478 81 E HA -0.133 4.218 4.350 0.001 0.000 0.198 81 E C 0.272 176.944 176.600 0.120 0.000 1.046 81 E CA 0.889 57.328 56.400 0.066 0.000 0.870 81 E CB -0.199 29.538 29.700 0.062 0.000 0.818 81 E HN 0.425 nan 8.360 nan 0.000 0.527 82 D N 1.469 121.962 120.400 0.154 0.000 2.347 82 D HA -0.035 4.606 4.640 0.001 0.000 0.215 82 D C 0.887 177.350 176.300 0.271 0.000 0.976 82 D CA 0.585 54.748 54.000 0.271 0.000 0.884 82 D CB 0.199 41.154 40.800 0.259 0.000 0.915 82 D HN 0.251 nan 8.370 nan 0.000 0.526 83 V N -1.452 118.561 119.914 0.165 0.000 2.872 83 V HA 0.609 4.730 4.120 0.001 0.000 0.307 83 V C 0.758 176.918 176.094 0.111 0.000 1.072 83 V CA 0.213 62.605 62.300 0.154 0.000 1.148 83 V CB 0.789 32.664 31.823 0.087 0.000 0.954 83 V HN 0.256 nan 8.190 nan 0.000 0.490 84 G N 3.079 111.941 108.800 0.104 0.000 2.352 84 G HA2 0.324 4.285 3.960 0.001 0.000 0.283 84 G HA3 0.324 4.285 3.960 0.001 0.000 0.283 84 G C -1.478 173.404 174.900 -0.031 0.000 1.308 84 G CA -0.649 44.446 45.100 -0.010 0.000 0.892 84 G HN 0.940 nan 8.290 nan 0.000 0.504 85 I N 0.530 121.010 120.570 -0.151 0.000 2.378 85 I HA 0.436 4.607 4.170 0.001 0.000 0.291 85 I C -1.060 174.828 176.117 -0.382 0.000 0.992 85 I CA -0.728 60.445 61.300 -0.213 0.000 1.154 85 I CB 1.666 39.511 38.000 -0.259 0.000 1.315 85 I HN 0.393 nan 8.210 nan 0.000 0.448 86 Y N 5.705 125.894 120.300 -0.184 0.000 2.335 86 Y HA 0.450 5.001 4.550 0.001 0.000 0.339 86 Y C -0.690 175.228 175.900 0.030 0.000 0.987 86 Y CA -0.450 57.656 58.100 0.010 0.000 1.140 86 Y CB 0.902 39.388 38.460 0.044 0.000 1.173 86 Y HN 0.340 nan 8.280 nan 0.000 0.486 87 Y N 2.021 122.591 120.300 0.450 0.000 2.377 87 Y HA 0.498 5.048 4.550 0.001 0.000 0.339 87 Y C 0.272 176.436 175.900 0.441 0.000 1.011 87 Y CA -1.372 56.972 58.100 0.407 0.000 1.093 87 Y CB 1.139 39.779 38.460 0.300 0.000 1.201 87 Y HN 0.683 nan 8.280 nan 0.000 0.455 88 c N 0.929 119.724 118.600 0.324 0.000 2.398 88 c HA 0.999 5.570 4.570 0.001 0.000 0.364 88 c C 0.150 174.282 174.090 0.069 0.000 1.219 88 c CA -0.675 55.563 56.329 -0.151 0.000 2.312 88 c CB 0.099 42.262 42.510 -0.579 0.000 2.428 88 c HN 1.009 nan 8.230 nan 0.000 0.564 89 A N 1.101 123.883 122.820 -0.063 0.000 2.594 89 A HA 0.824 5.145 4.320 0.001 0.000 0.295 89 A C -0.849 176.652 177.584 -0.138 0.000 1.071 89 A CA -0.615 51.325 52.037 -0.161 0.000 0.685 89 A CB 0.880 19.759 19.000 -0.203 0.000 1.285 89 A HN 1.369 nan 8.150 nan 0.000 0.405 90 H N -0.281 118.670 119.070 -0.197 0.000 2.595 90 H HA 0.798 5.355 4.556 0.001 0.000 0.346 90 H C -0.474 174.775 175.328 -0.133 0.000 1.181 90 H CA -0.691 55.304 56.048 -0.087 0.000 1.242 90 H CB 1.253 30.970 29.762 -0.074 0.000 1.652 90 H HN 0.437 nan 8.280 nan 0.000 0.548 91 N N 2.098 120.878 118.700 0.132 0.000 2.672 91 N HA 0.082 4.822 4.740 0.001 0.000 0.295 91 N C -0.447 175.082 175.510 0.031 0.000 1.924 91 N CA 0.084 53.132 53.050 -0.003 0.000 0.851 91 N CB 0.529 38.987 38.487 -0.048 0.000 1.281 91 N HN 0.572 nan 8.380 nan 0.000 0.494 92 V N -1.887 118.138 119.914 0.185 0.000 3.604 92 V HA 0.483 4.604 4.120 0.001 0.000 0.277 92 V C 0.228 176.301 176.094 -0.035 0.000 1.399 92 V CA 0.301 62.581 62.300 -0.035 0.000 1.034 92 V CB -0.587 31.220 31.823 -0.026 0.000 0.824 92 V HN 0.438 nan 8.190 nan 0.000 0.439 93 E N 0.133 120.373 120.200 0.067 0.000 2.432 93 E HA 0.536 4.887 4.350 0.001 0.000 0.279 93 E C -1.632 175.016 176.600 0.080 0.000 1.099 93 E CA -1.128 55.287 56.400 0.026 0.000 0.859 93 E CB 1.293 30.980 29.700 -0.022 0.000 1.402 93 E HN 0.176 nan 8.360 nan 0.000 0.451 94 L N 1.166 122.402 121.223 0.021 0.000 2.334 94 L HA 0.555 4.896 4.340 0.001 0.000 0.275 94 L C -1.962 174.921 176.870 0.022 0.000 1.036 94 L CA -2.095 52.753 54.840 0.013 0.000 0.807 94 L CB 0.924 42.974 42.059 -0.015 0.000 1.231 94 L HN 0.525 nan 8.230 nan 0.000 0.438 95 P HA 0.185 nan 4.420 nan 0.000 0.274 95 P C -0.995 176.319 177.300 0.024 0.000 1.231 95 P CA -0.472 62.639 63.100 0.018 0.000 0.790 95 P CB 0.600 32.312 31.700 0.021 0.000 0.951 96 R N 0.856 121.297 120.500 -0.099 0.000 2.389 96 R HA 0.415 4.756 4.340 0.001 0.000 0.295 96 R C 0.573 176.678 176.300 -0.325 0.000 1.075 96 R CA -0.030 55.862 56.100 -0.347 0.000 1.005 96 R CB 0.234 30.307 30.300 -0.380 0.000 0.987 96 R HN 0.590 nan 8.270 nan 0.000 0.452 97 T N -0.524 113.735 114.554 -0.492 0.000 2.906 97 T HA 0.664 5.014 4.350 0.001 0.000 0.295 97 T C -0.610 173.783 174.700 -0.512 0.000 1.075 97 T CA -0.793 61.156 62.100 -0.251 0.000 1.005 97 T CB 1.217 70.132 68.868 0.078 0.000 1.136 97 T HN 0.304 nan 8.240 nan 0.000 0.498 98 F N -0.095 119.848 119.950 -0.012 0.000 2.563 98 F HA 0.691 5.219 4.527 0.001 0.000 0.316 98 F C 1.137 176.994 175.800 0.094 0.000 1.076 98 F CA -0.806 57.203 58.000 0.014 0.000 0.921 98 F CB 1.870 40.831 39.000 -0.065 0.000 1.209 98 F HN 1.038 nan 8.300 nan 0.000 0.462 99 G N 0.198 109.196 108.800 0.330 0.000 2.699 99 G HA2 0.336 4.297 3.960 0.001 0.000 0.246 99 G HA3 0.336 4.297 3.960 0.001 0.000 0.246 99 G C 0.999 176.107 174.900 0.346 0.000 1.219 99 G CA -0.133 45.139 45.100 0.287 0.000 0.866 99 G HN 0.986 nan 8.290 nan 0.000 0.572 100 G N -1.057 107.876 108.800 0.221 0.000 2.679 100 G HA2 0.464 4.425 3.960 0.001 0.000 0.212 100 G HA3 0.464 4.425 3.960 0.001 0.000 0.212 100 G C 1.000 175.975 174.900 0.125 0.000 1.137 100 G CA 0.906 46.114 45.100 0.180 0.000 0.787 100 G HN 2.013 nan 8.290 nan 0.000 0.534 101 G N -1.438 107.374 108.800 0.021 0.000 3.039 101 G HA2 0.088 4.049 3.960 0.001 0.000 0.686 101 G HA3 0.088 4.049 3.960 0.001 0.000 0.686 101 G C -0.479 174.281 174.900 -0.233 0.000 1.066 101 G CA -0.370 44.460 45.100 -0.451 0.000 0.774 101 G HN 0.543 nan 8.290 nan 0.000 0.591 102 T N 3.013 117.488 114.554 -0.132 0.000 2.770 102 T HA 0.485 4.836 4.350 0.001 0.000 0.283 102 T C 0.474 175.179 174.700 0.008 0.000 0.988 102 T CA -0.543 61.528 62.100 -0.048 0.000 0.957 102 T CB 1.574 70.482 68.868 0.066 0.000 0.930 102 T HN 0.671 nan 8.240 nan 0.000 0.443 103 K N 3.461 123.844 120.400 -0.028 0.000 2.312 103 K HA 0.284 4.605 4.320 0.001 0.000 0.287 103 K C -0.408 176.309 176.600 0.196 0.000 1.062 103 K CA -0.728 55.622 56.287 0.106 0.000 0.934 103 K CB 0.389 32.981 32.500 0.153 0.000 1.027 103 K HN 0.366 nan 8.250 nan 0.000 0.478 104 L N 4.548 125.916 121.223 0.242 0.000 2.313 104 L HA 0.167 4.508 4.340 0.001 0.000 0.282 104 L C -0.399 176.585 176.870 0.191 0.000 1.092 104 L CA 0.471 55.430 54.840 0.198 0.000 0.831 104 L CB 0.777 42.987 42.059 0.252 0.000 1.159 104 L HN 0.671 nan 8.230 nan 0.000 0.442 105 E N 5.446 125.750 120.200 0.175 0.000 2.171 105 E HA 0.390 4.741 4.350 0.001 0.000 0.271 105 E C -1.087 175.599 176.600 0.144 0.000 0.916 105 E CA -0.816 55.697 56.400 0.189 0.000 0.774 105 E CB 1.053 30.885 29.700 0.221 0.000 1.128 105 E HN 0.550 nan 8.360 nan 0.000 0.403 106 I N 3.958 124.608 120.570 0.133 0.000 2.396 106 I HA 0.198 4.369 4.170 0.001 0.000 0.292 106 I C 0.278 176.451 176.117 0.094 0.000 0.999 106 I CA -0.375 60.968 61.300 0.072 0.000 1.310 106 I CB 1.172 39.180 38.000 0.012 0.000 1.404 106 I HN 0.619 nan 8.210 nan 0.000 0.496 107 K N 7.267 127.688 120.400 0.036 0.000 2.183 107 K HA 0.524 4.845 4.320 0.001 0.000 0.274 107 K C -0.375 176.105 176.600 -0.200 0.000 1.009 107 K CA -0.487 55.801 56.287 0.001 0.000 0.888 107 K CB 1.216 33.751 32.500 0.058 0.000 1.078 107 K HN 0.768 nan 8.250 nan 0.000 0.459 108 R N 1.749 121.930 120.500 -0.531 0.000 2.906 108 R HA 0.631 4.972 4.340 0.001 0.000 0.258 108 R C -1.235 174.820 176.300 -0.408 0.000 1.156 108 R CA -1.095 54.733 56.100 -0.453 0.000 0.996 108 R CB 0.546 30.567 30.300 -0.465 0.000 1.259 108 R HN 0.436 nan 8.270 nan 0.000 0.462 109 A N 1.136 123.833 122.820 -0.204 0.000 2.477 109 A HA 0.177 4.498 4.320 0.001 0.000 0.246 109 A C -0.616 177.007 177.584 0.064 0.000 1.078 109 A CA -0.137 51.873 52.037 -0.046 0.000 0.770 109 A CB -0.264 18.729 19.000 -0.012 0.000 1.011 109 A HN 0.647 nan 8.150 nan 0.000 0.494 110 D N 0.495 121.012 120.400 0.196 0.000 2.548 110 D HA 0.379 5.020 4.640 0.001 0.000 0.231 110 D C 0.191 176.654 176.300 0.273 0.000 1.142 110 D CA 1.995 56.189 54.000 0.323 0.000 0.866 110 D CB 0.526 41.461 40.800 0.225 0.000 1.190 110 D HN 0.839 nan 8.370 nan 0.000 0.469 111 A N 1.047 124.090 122.820 0.372 0.000 2.488 111 A HA 0.679 5.000 4.320 0.001 0.000 0.295 111 A C -0.609 177.148 177.584 0.288 0.000 1.045 111 A CA -0.530 51.671 52.037 0.274 0.000 0.703 111 A CB 1.352 20.480 19.000 0.213 0.000 1.271 111 A HN 0.562 nan 8.150 nan 0.000 0.400 112 A N 3.354 126.288 122.820 0.190 0.000 2.351 112 A HA 0.800 5.121 4.320 0.001 0.000 0.257 112 A C -2.286 175.320 177.584 0.037 0.000 1.087 112 A CA -1.396 50.697 52.037 0.094 0.000 0.798 112 A CB -0.250 18.810 19.000 0.101 0.000 1.033 112 A HN 0.601 nan 8.150 nan 0.000 0.488 113 P HA 0.187 nan 4.420 nan 0.000 0.275 113 P C -0.526 176.797 177.300 0.037 0.000 1.228 113 P CA 0.051 63.168 63.100 0.028 0.000 0.786 113 P CB 0.572 32.183 31.700 -0.149 0.000 0.927 114 T N 2.182 116.783 114.554 0.079 0.000 2.727 114 T HA 0.255 4.606 4.350 0.001 0.000 0.298 114 T C 0.257 174.999 174.700 0.070 0.000 0.942 114 T CA -0.244 61.894 62.100 0.063 0.000 0.997 114 T CB -0.044 68.868 68.868 0.074 0.000 0.917 114 T HN 0.087 nan 8.240 nan 0.000 0.487 115 V N 3.867 123.797 119.914 0.027 0.000 2.439 115 V HA 0.516 4.637 4.120 0.001 0.000 0.282 115 V C 0.262 176.350 176.094 -0.011 0.000 1.039 115 V CA -0.574 61.732 62.300 0.009 0.000 0.913 115 V CB 1.528 33.321 31.823 -0.050 0.000 0.983 115 V HN 0.890 nan 8.190 nan 0.000 0.460 116 S N 4.825 120.520 115.700 -0.008 0.000 2.538 116 S HA 0.697 5.168 4.470 0.001 0.000 0.288 116 S C -0.635 173.744 174.600 -0.367 0.000 1.108 116 S CA -0.440 57.639 58.200 -0.203 0.000 0.971 116 S CB 2.003 65.111 63.200 -0.153 0.000 1.041 116 S HN 0.674 nan 8.310 nan 0.000 0.483 117 I N 2.538 122.791 120.570 -0.528 0.000 2.530 117 I HA 0.654 4.824 4.170 0.001 0.000 0.297 117 I C -1.900 173.792 176.117 -0.708 0.000 1.011 117 I CA -1.099 59.983 61.300 -0.364 0.000 1.107 117 I CB 0.996 38.990 38.000 -0.010 0.000 1.285 117 I HN 0.574 nan 8.210 nan 0.000 0.436 118 F N 7.354 127.251 119.950 -0.088 0.000 2.536 118 F HA 0.529 5.057 4.527 0.001 0.000 0.322 118 F C -2.257 173.373 175.800 -0.284 0.000 1.144 118 F CA -2.068 55.803 58.000 -0.214 0.000 0.924 118 F CB 1.407 40.260 39.000 -0.245 0.000 1.181 118 F HN 0.249 nan 8.300 nan 0.000 0.438 119 P HA 0.249 nan 4.420 nan 0.000 0.276 119 P C -2.651 174.486 177.300 -0.271 0.000 1.261 119 P CA -1.668 61.075 63.100 -0.594 0.000 0.800 119 P CB -0.066 30.989 31.700 -1.075 0.000 1.066 120 P HA 0.002 nan 4.420 nan 0.000 0.266 120 P C 0.220 177.408 177.300 -0.186 0.000 1.195 120 P CA 0.295 63.225 63.100 -0.283 0.000 0.768 120 P CB -0.049 31.365 31.700 -0.477 0.000 0.838 121 S N 0.822 116.433 115.700 -0.147 0.000 2.584 121 S HA 0.072 4.543 4.470 0.001 0.000 0.270 121 S C 1.488 176.038 174.600 -0.084 0.000 1.346 121 S CA 0.126 58.265 58.200 -0.101 0.000 1.018 121 S CB 0.135 63.281 63.200 -0.090 0.000 0.899 121 S HN 0.510 nan 8.310 nan 0.000 0.542 122 S N 1.119 116.787 115.700 -0.055 0.000 2.383 122 S HA -0.159 4.311 4.470 0.001 0.000 0.227 122 S C 1.403 175.981 174.600 -0.037 0.000 1.026 122 S CA 1.098 59.276 58.200 -0.036 0.000 0.981 122 S CB -0.812 62.376 63.200 -0.021 0.000 0.818 122 S HN 0.801 nan 8.310 nan 0.000 0.472 123 E N 1.674 121.848 120.200 -0.042 0.000 2.033 123 E HA -0.214 4.137 4.350 0.001 0.000 0.199 123 E C 2.305 178.876 176.600 -0.048 0.000 1.011 123 E CA 1.714 58.090 56.400 -0.040 0.000 0.815 123 E CB -0.406 29.268 29.700 -0.043 0.000 0.755 123 E HN 0.700 nan 8.360 nan 0.000 0.451 124 Q N 0.123 119.883 119.800 -0.067 0.000 2.061 124 Q HA -0.185 4.156 4.340 0.001 0.000 0.204 124 Q C 2.212 178.168 176.000 -0.075 0.000 0.984 124 Q CA 1.280 57.036 55.803 -0.079 0.000 0.846 124 Q CB -0.118 28.553 28.738 -0.111 0.000 0.902 124 Q HN 0.290 nan 8.270 nan 0.000 0.421 125 L N -0.263 120.914 121.223 -0.076 0.000 2.083 125 L HA -0.191 4.150 4.340 0.001 0.000 0.209 125 L C 2.463 179.320 176.870 -0.021 0.000 1.083 125 L CA 1.448 56.258 54.840 -0.050 0.000 0.752 125 L CB -0.521 41.523 42.059 -0.026 0.000 0.899 125 L HN 0.255 nan 8.230 nan 0.000 0.433 126 T N -0.917 113.625 114.554 -0.021 0.000 2.803 126 T HA -0.179 4.172 4.350 0.001 0.000 0.269 126 T C 1.994 176.686 174.700 -0.014 0.000 1.052 126 T CA 1.665 63.758 62.100 -0.012 0.000 1.136 126 T CB -0.215 68.645 68.868 -0.013 0.000 0.864 126 T HN 0.547 nan 8.240 nan 0.000 0.467 127 S N 0.117 115.803 115.700 -0.022 0.000 2.527 127 S HA 0.312 4.783 4.470 0.001 0.000 0.222 127 S C 1.745 176.334 174.600 -0.019 0.000 0.985 127 S CA 0.728 58.915 58.200 -0.021 0.000 0.921 127 S CB -0.114 63.069 63.200 -0.028 0.000 0.772 127 S HN 0.730 nan 8.310 nan 0.000 0.529 128 G N -0.427 108.362 108.800 -0.018 0.000 2.148 128 G HA2 0.039 4.000 3.960 0.001 0.000 0.203 128 G HA3 0.039 4.000 3.960 0.001 0.000 0.203 128 G C 0.237 175.126 174.900 -0.019 0.000 0.993 128 G CA -0.285 44.809 45.100 -0.010 0.000 0.661 128 G HN 1.130 nan 8.290 nan 0.000 0.518 129 G N -1.130 107.644 108.800 -0.044 0.000 2.600 129 G HA2 0.930 4.891 3.960 0.001 0.000 0.303 129 G HA3 0.930 4.891 3.960 0.001 0.000 0.303 129 G C -0.474 174.346 174.900 -0.133 0.000 1.253 129 G CA -0.174 44.885 45.100 -0.069 0.000 0.974 129 G HN 1.712 nan 8.290 nan 0.000 0.483 130 A N 0.449 123.161 122.820 -0.181 0.000 2.684 130 A HA 0.676 4.997 4.320 0.001 0.000 0.289 130 A C -0.363 177.028 177.584 -0.322 0.000 1.139 130 A CA -0.417 51.401 52.037 -0.364 0.000 0.793 130 A CB 0.885 19.550 19.000 -0.557 0.000 1.334 130 A HN 0.733 nan 8.150 nan 0.000 0.408 131 S N 0.805 116.337 115.700 -0.281 0.000 2.462 131 S HA 0.630 5.101 4.470 0.001 0.000 0.294 131 S C -0.020 174.437 174.600 -0.238 0.000 1.144 131 S CA -0.510 57.549 58.200 -0.235 0.000 1.088 131 S CB 1.528 64.630 63.200 -0.163 0.000 1.009 131 S HN 0.654 nan 8.310 nan 0.000 0.484 132 V N 3.583 123.360 119.914 -0.229 0.000 2.435 132 V HA 0.518 4.639 4.120 0.001 0.000 0.290 132 V C -0.256 175.843 176.094 0.007 0.000 1.030 132 V CA -0.674 61.581 62.300 -0.075 0.000 0.881 132 V CB 1.526 33.361 31.823 0.019 0.000 0.983 132 V HN 0.655 nan 8.190 nan 0.000 0.445 133 V N 3.403 123.420 119.914 0.171 0.000 2.555 133 V HA 0.457 4.578 4.120 0.001 0.000 0.302 133 V C -0.327 175.955 176.094 0.313 0.000 1.038 133 V CA -0.489 61.927 62.300 0.193 0.000 0.887 133 V CB 1.886 33.673 31.823 -0.060 0.000 0.991 133 V HN 1.015 nan 8.190 nan 0.000 0.434 134 c N 6.238 125.028 118.600 0.316 0.000 2.346 134 c HA 0.685 5.256 4.570 0.001 0.000 0.326 134 c C -0.729 173.485 174.090 0.207 0.000 1.224 134 c CA -0.694 55.730 56.329 0.159 0.000 1.408 134 c CB -0.395 42.127 42.510 0.019 0.000 2.089 134 c HN 0.647 nan 8.230 nan 0.000 0.456 135 F N 6.148 126.222 119.950 0.207 0.000 2.411 135 F HA 0.570 5.098 4.527 0.001 0.000 0.350 135 F C 0.075 175.915 175.800 0.067 0.000 1.114 135 F CA -1.014 57.075 58.000 0.149 0.000 1.135 135 F CB 1.069 40.202 39.000 0.221 0.000 1.120 135 F HN 0.262 nan 8.300 nan 0.000 0.495 136 L N 5.105 126.472 121.223 0.241 0.000 2.313 136 L HA 0.371 4.712 4.340 0.001 0.000 0.273 136 L C -0.380 176.663 176.870 0.289 0.000 1.028 136 L CA -0.576 54.355 54.840 0.150 0.000 0.871 136 L CB 0.072 42.122 42.059 -0.015 0.000 1.242 136 L HN 0.388 nan 8.230 nan 0.000 0.434 137 N N 1.990 120.829 118.700 0.232 0.000 2.417 137 N HA 0.338 5.079 4.740 0.001 0.000 0.300 137 N C -0.140 175.471 175.510 0.168 0.000 1.102 137 N CA -0.711 52.435 53.050 0.160 0.000 0.886 137 N CB 0.970 39.506 38.487 0.081 0.000 1.203 137 N HN 0.358 nan 8.380 nan 0.000 0.496 138 N N -0.252 118.466 118.700 0.030 0.000 2.696 138 N HA -0.216 4.524 4.740 0.001 0.000 0.256 138 N C -1.203 174.358 175.510 0.086 0.000 1.031 138 N CA 0.620 53.665 53.050 -0.009 0.000 0.730 138 N CB -1.575 36.921 38.487 0.015 0.000 0.894 138 N HN 0.475 nan 8.380 nan 0.000 0.544 139 F N -2.029 117.961 119.950 0.067 0.000 2.557 139 F HA 0.859 5.386 4.527 0.001 0.000 0.336 139 F C -0.232 175.737 175.800 0.281 0.000 1.058 139 F CA -1.492 56.534 58.000 0.043 0.000 0.988 139 F CB 1.221 40.064 39.000 -0.262 0.000 1.275 139 F HN 0.017 nan 8.300 nan 0.000 0.488 140 Y N 1.761 122.328 120.300 0.445 0.000 2.436 140 Y HA 0.475 5.026 4.550 0.002 0.000 0.327 140 Y C -2.951 173.271 175.900 0.537 0.000 1.138 140 Y CA -2.254 56.121 58.100 0.458 0.000 1.042 140 Y CB 2.333 40.950 38.460 0.262 0.000 1.302 140 Y HN 0.512 nan 8.280 nan 0.000 0.439 141 P HA 0.157 nan 4.420 nan 0.000 0.289 141 P C -0.145 177.137 177.300 -0.030 0.000 1.299 141 P CA -0.168 62.533 63.100 -0.665 0.000 0.766 141 P CB 1.395 32.812 31.700 -0.472 0.000 1.226 142 K N -0.687 119.500 120.400 -0.355 0.000 2.211 142 K HA -0.043 4.278 4.320 0.001 0.000 0.203 142 K C 0.215 176.921 176.600 0.176 0.000 1.050 142 K CA 0.872 56.957 56.287 -0.338 0.000 0.945 142 K CB -0.160 31.686 32.500 -1.089 0.000 0.732 142 K HN 0.394 nan 8.250 nan 0.000 0.451 143 D N 0.845 121.264 120.400 0.033 0.000 2.350 143 D HA 0.191 4.832 4.640 0.001 0.000 0.249 143 D C -0.391 176.023 176.300 0.190 0.000 1.119 143 D CA 0.395 54.429 54.000 0.058 0.000 0.886 143 D CB 1.337 42.093 40.800 -0.073 0.000 1.195 143 D HN 0.183 nan 8.370 nan 0.000 0.437 144 I N 1.310 122.017 120.570 0.228 0.000 2.882 144 I HA 0.169 4.340 4.170 0.001 0.000 0.298 144 I C -1.614 174.596 176.117 0.154 0.000 1.462 144 I CA -0.629 60.749 61.300 0.129 0.000 1.000 144 I CB 2.071 39.982 38.000 -0.148 0.000 1.340 144 I HN 0.176 nan 8.210 nan 0.000 0.462 145 N N 4.192 122.923 118.700 0.051 0.000 2.269 145 N HA 0.618 5.359 4.740 0.001 0.000 0.304 145 N C -1.794 173.703 175.510 -0.021 0.000 1.072 145 N CA -0.503 52.579 53.050 0.053 0.000 0.802 145 N CB 3.094 41.603 38.487 0.035 0.000 1.348 145 N HN 0.231 nan 8.380 nan 0.000 0.484 146 V N 1.863 121.768 119.914 -0.014 0.000 2.680 146 V HA 0.450 4.571 4.120 0.001 0.000 0.309 146 V C -0.937 175.111 176.094 -0.078 0.000 1.052 146 V CA -0.510 61.729 62.300 -0.102 0.000 0.908 146 V CB 1.898 33.644 31.823 -0.129 0.000 1.001 146 V HN 0.575 nan 8.190 nan 0.000 0.431 147 K N 5.043 125.338 120.400 -0.174 0.000 2.378 147 K HA 0.443 4.764 4.320 0.001 0.000 0.252 147 K C -1.997 174.462 176.600 -0.234 0.000 0.931 147 K CA -0.585 55.642 56.287 -0.099 0.000 0.794 147 K CB 1.710 34.173 32.500 -0.061 0.000 1.181 147 K HN 0.702 nan 8.250 nan 0.000 0.425 148 W N 3.342 124.647 121.300 0.008 0.000 2.520 148 W HA 0.418 5.078 4.660 0.001 0.000 0.323 148 W C -0.194 176.316 176.519 -0.014 0.000 1.062 148 W CA -0.588 56.765 57.345 0.013 0.000 1.215 148 W CB 1.529 31.012 29.460 0.039 0.000 1.340 148 W HN 0.222 nan 8.180 nan 0.000 0.516 149 K N 4.206 124.727 120.400 0.202 0.000 2.397 149 K HA 0.591 4.912 4.320 0.001 0.000 0.253 149 K C -1.011 175.584 176.600 -0.009 0.000 0.932 149 K CA -0.885 55.436 56.287 0.057 0.000 0.795 149 K CB 2.283 34.768 32.500 -0.025 0.000 1.159 149 K HN 0.362 nan 8.250 nan 0.000 0.424 150 I N 2.640 123.129 120.570 -0.135 0.000 2.382 150 I HA 0.093 4.263 4.170 0.001 0.000 0.286 150 I C -0.525 175.352 176.117 -0.399 0.000 1.002 150 I CA -0.503 60.566 61.300 -0.384 0.000 1.135 150 I CB 1.486 39.255 38.000 -0.385 0.000 1.288 150 I HN 0.652 nan 8.210 nan 0.000 0.448 151 D N 5.604 125.758 120.400 -0.410 0.000 2.686 151 D HA -0.203 4.438 4.640 0.001 0.000 0.235 151 D C 1.209 177.402 176.300 -0.178 0.000 1.160 151 D CA 1.712 55.556 54.000 -0.260 0.000 0.645 151 D CB -0.817 39.858 40.800 -0.209 0.000 1.039 151 D HN 1.132 nan 8.370 nan 0.000 0.423 152 G N -1.457 107.250 108.800 -0.156 0.000 2.184 152 G HA2 -0.331 3.630 3.960 0.001 0.000 0.264 152 G HA3 -0.331 3.630 3.960 0.001 0.000 0.264 152 G C 0.441 175.288 174.900 -0.087 0.000 0.975 152 G CA 0.577 45.615 45.100 -0.103 0.000 0.642 152 G HN 0.589 nan 8.290 nan 0.000 0.536 153 S N 0.377 116.010 115.700 -0.111 0.000 2.480 153 S HA 0.489 4.960 4.470 0.001 0.000 0.286 153 S C 0.125 174.693 174.600 -0.054 0.000 1.180 153 S CA -0.517 57.633 58.200 -0.084 0.000 1.075 153 S CB 1.972 65.108 63.200 -0.107 0.000 0.996 153 S HN 0.471 nan 8.310 nan 0.000 0.487 154 E N 1.518 121.705 120.200 -0.021 0.000 2.384 154 E HA 0.144 4.495 4.350 0.001 0.000 0.266 154 E C -0.156 176.464 176.600 0.033 0.000 1.012 154 E CA -0.232 56.179 56.400 0.018 0.000 0.901 154 E CB 0.471 30.182 29.700 0.018 0.000 0.967 154 E HN 0.277 nan 8.360 nan 0.000 0.435 155 R N 2.997 123.550 120.500 0.089 0.000 2.476 155 R HA 0.167 4.508 4.340 0.001 0.000 0.305 155 R C -0.368 176.004 176.300 0.119 0.000 0.965 155 R CA -0.047 56.103 56.100 0.083 0.000 0.867 155 R CB 0.984 31.332 30.300 0.081 0.000 1.176 155 R HN 0.657 nan 8.270 nan 0.000 0.447 156 Q N 1.596 121.442 119.800 0.077 0.000 2.477 156 Q HA 0.320 4.661 4.340 0.001 0.000 0.252 156 Q C -0.143 175.892 176.000 0.059 0.000 0.869 156 Q CA -0.145 55.710 55.803 0.086 0.000 0.969 156 Q CB 0.489 29.269 28.738 0.072 0.000 1.144 156 Q HN 0.529 nan 8.270 nan 0.000 0.577 157 N N 0.257 118.977 118.700 0.035 0.000 2.513 157 N HA 0.184 4.925 4.740 0.001 0.000 0.274 157 N C 0.610 176.116 175.510 -0.006 0.000 1.189 157 N CA 1.148 54.210 53.050 0.020 0.000 0.975 157 N CB 1.310 39.809 38.487 0.019 0.000 1.157 157 N HN 0.421 nan 8.380 nan 0.000 0.465 158 G N -0.456 108.335 108.800 -0.015 0.000 2.159 158 G HA2 -0.244 3.716 3.960 0.001 0.000 0.256 158 G HA3 -0.244 3.716 3.960 0.001 0.000 0.256 158 G C -0.187 174.658 174.900 -0.091 0.000 0.977 158 G CA 0.032 45.102 45.100 -0.049 0.000 0.652 158 G HN 0.437 nan 8.290 nan 0.000 0.531 159 V N 1.010 120.893 119.914 -0.053 0.000 2.439 159 V HA 0.731 4.852 4.120 0.001 0.000 0.282 159 V C 0.413 176.526 176.094 0.032 0.000 1.039 159 V CA -0.552 61.722 62.300 -0.043 0.000 0.913 159 V CB 1.850 33.708 31.823 0.058 0.000 0.983 159 V HN 0.445 nan 8.190 nan 0.000 0.460 160 L N 5.492 126.740 121.223 0.042 0.000 2.376 160 L HA 0.598 4.939 4.340 0.001 0.000 0.275 160 L C -0.542 176.395 176.870 0.111 0.000 0.987 160 L CA -0.159 54.727 54.840 0.077 0.000 0.828 160 L CB 1.444 43.532 42.059 0.048 0.000 1.249 160 L HN 0.706 nan 8.230 nan 0.000 0.409 161 N N 2.553 121.336 118.700 0.139 0.000 2.321 161 N HA 0.589 5.330 4.740 0.001 0.000 0.299 161 N C -1.510 174.089 175.510 0.148 0.000 1.048 161 N CA -0.567 52.540 53.050 0.096 0.000 0.836 161 N CB 2.075 40.634 38.487 0.120 0.000 1.269 161 N HN 0.403 nan 8.380 nan 0.000 0.486 162 S N 1.588 117.305 115.700 0.027 0.000 2.575 162 S HA 0.401 4.872 4.470 0.001 0.000 0.278 162 S C -1.727 172.934 174.600 0.101 0.000 1.139 162 S CA -0.680 57.629 58.200 0.182 0.000 0.954 162 S CB 0.755 64.039 63.200 0.141 0.000 1.054 162 S HN 0.490 nan 8.310 nan 0.000 0.483 163 W N 3.764 125.138 121.300 0.124 0.000 2.469 163 W HA 0.319 4.981 4.660 0.002 0.000 0.320 163 W C 0.795 177.382 176.519 0.114 0.000 1.086 163 W CA -0.745 56.683 57.345 0.138 0.000 1.211 163 W CB 1.838 31.378 29.460 0.133 0.000 1.298 163 W HN 0.787 nan 8.180 nan 0.000 0.525 164 T N -0.756 113.968 114.554 0.283 0.000 2.766 164 T HA 0.089 4.440 4.350 0.001 0.000 0.295 164 T C 0.186 175.044 174.700 0.263 0.000 1.024 164 T CA -0.616 61.597 62.100 0.189 0.000 1.018 164 T CB 1.170 70.082 68.868 0.074 0.000 1.002 164 T HN 0.217 nan 8.240 nan 0.000 0.532 165 D N 0.370 120.872 120.400 0.170 0.000 2.377 165 D HA 0.113 4.754 4.640 0.001 0.000 0.245 165 D C 0.384 176.695 176.300 0.019 0.000 1.196 165 D CA -0.285 53.816 54.000 0.168 0.000 0.962 165 D CB 0.481 41.348 40.800 0.111 0.000 1.127 165 D HN 0.690 nan 8.370 nan 0.000 0.471 166 Q N 0.807 120.549 119.800 -0.097 0.000 2.286 166 Q HA -0.053 4.288 4.340 0.001 0.000 0.290 166 Q C -0.199 175.654 176.000 -0.245 0.000 1.049 166 Q CA 0.148 55.660 55.803 -0.485 0.000 0.923 166 Q CB 0.588 29.112 28.738 -0.356 0.000 1.183 166 Q HN 0.290 nan 8.270 nan 0.000 0.383 167 D N 2.159 122.394 120.400 -0.276 0.000 2.424 167 D HA -0.018 4.623 4.640 0.001 0.000 0.244 167 D C -0.002 176.239 176.300 -0.099 0.000 1.134 167 D CA 0.155 54.066 54.000 -0.149 0.000 0.881 167 D CB 1.258 41.971 40.800 -0.144 0.000 1.191 167 D HN 0.623 nan 8.370 nan 0.000 0.445 168 S N 2.605 118.271 115.700 -0.056 0.000 2.447 168 S HA -0.106 4.364 4.470 0.001 0.000 0.233 168 S C 1.369 175.953 174.600 -0.026 0.000 1.006 168 S CA 0.922 59.106 58.200 -0.026 0.000 0.957 168 S CB 0.272 63.467 63.200 -0.008 0.000 0.773 168 S HN 0.412 nan 8.310 nan 0.000 0.507 169 K N 1.193 121.570 120.400 -0.039 0.000 2.161 169 K HA 0.079 4.400 4.320 0.001 0.000 0.205 169 K C 1.271 177.845 176.600 -0.043 0.000 1.035 169 K CA 1.254 57.521 56.287 -0.033 0.000 0.970 169 K CB -0.013 32.469 32.500 -0.031 0.000 0.866 169 K HN 0.302 nan 8.250 nan 0.000 0.461 170 D N -1.360 119.004 120.400 -0.059 0.000 2.398 170 D HA 0.116 4.757 4.640 0.001 0.000 0.210 170 D C -0.436 175.809 176.300 -0.091 0.000 1.094 170 D CA 0.036 53.998 54.000 -0.063 0.000 0.839 170 D CB 0.436 41.206 40.800 -0.050 0.000 0.963 170 D HN -0.045 nan 8.370 nan 0.000 0.506 171 S N -0.953 114.679 115.700 -0.112 0.000 3.476 171 S HA -0.187 4.284 4.470 0.001 0.000 0.309 171 S C 0.580 175.075 174.600 -0.175 0.000 1.222 171 S CA 1.040 59.152 58.200 -0.147 0.000 0.922 171 S CB -2.779 60.344 63.200 -0.129 0.000 1.023 171 S HN 0.820 nan 8.310 nan 0.000 0.591 172 T N -1.297 113.146 114.554 -0.185 0.000 2.897 172 T HA 0.748 5.099 4.350 0.001 0.000 0.278 172 T C -0.203 174.216 174.700 -0.467 0.000 0.981 172 T CA -0.637 61.370 62.100 -0.155 0.000 0.973 172 T CB 0.894 69.713 68.868 -0.081 0.000 1.092 172 T HN 0.178 nan 8.240 nan 0.000 0.543 173 Y N -0.746 119.357 120.300 -0.327 0.000 2.587 173 Y HA 0.669 5.220 4.550 0.002 0.000 0.337 173 Y C 0.551 175.948 175.900 -0.838 0.000 1.065 173 Y CA -0.835 56.969 58.100 -0.493 0.000 1.126 173 Y CB 2.436 40.611 38.460 -0.475 0.000 1.279 173 Y HN 0.774 nan 8.280 nan 0.000 0.489 174 S N 2.238 117.775 115.700 -0.272 0.000 2.627 174 S HA 0.683 5.153 4.470 0.001 0.000 0.283 174 S C -1.452 173.171 174.600 0.039 0.000 1.127 174 S CA -0.872 57.260 58.200 -0.113 0.000 0.863 174 S CB 2.132 65.287 63.200 -0.076 0.000 1.121 174 S HN 0.563 nan 8.310 nan 0.000 0.479 175 M N 2.292 121.948 119.600 0.093 0.000 2.433 175 M HA 0.522 5.003 4.480 0.001 0.000 0.290 175 M C -1.568 174.695 176.300 -0.062 0.000 1.173 175 M CA -0.348 54.821 55.300 -0.218 0.000 0.905 175 M CB 2.110 34.384 32.600 -0.543 0.000 1.692 175 M HN 0.720 nan 8.290 nan 0.000 0.462 176 S N 2.193 117.856 115.700 -0.063 0.000 2.500 176 S HA 0.699 5.170 4.470 0.001 0.000 0.301 176 S C -1.294 173.365 174.600 0.098 0.000 1.092 176 S CA -0.331 57.977 58.200 0.179 0.000 1.030 176 S CB 1.525 64.891 63.200 0.276 0.000 1.031 176 S HN 0.715 nan 8.310 nan 0.000 0.483 177 S N 3.038 118.860 115.700 0.204 0.000 2.605 177 S HA 0.684 5.155 4.470 0.001 0.000 0.308 177 S C -1.097 173.723 174.600 0.367 0.000 1.113 177 S CA -0.396 57.972 58.200 0.280 0.000 1.049 177 S CB 1.116 64.533 63.200 0.361 0.000 1.001 177 S HN 0.766 nan 8.310 nan 0.000 0.480 178 T N 5.065 119.729 114.554 0.184 0.000 2.812 178 T HA 0.455 4.806 4.350 0.001 0.000 0.282 178 T C -0.993 173.571 174.700 -0.227 0.000 0.990 178 T CA -0.423 61.679 62.100 0.004 0.000 0.960 178 T CB 1.123 69.989 68.868 -0.003 0.000 0.948 178 T HN 0.530 nan 8.240 nan 0.000 0.438 179 L N 3.895 124.770 121.223 -0.581 0.000 2.265 179 L HA 0.603 4.943 4.340 0.001 0.000 0.289 179 L C -0.316 176.323 176.870 -0.385 0.000 1.033 179 L CA 0.209 54.635 54.840 -0.691 0.000 0.814 179 L CB 1.015 42.285 42.059 -1.316 0.000 1.203 179 L HN 0.567 nan 8.230 nan 0.000 0.423 180 T N 6.504 120.917 114.554 -0.234 0.000 2.779 180 T HA 0.672 5.023 4.350 0.001 0.000 0.280 180 T C -0.313 174.324 174.700 -0.104 0.000 0.987 180 T CA -0.295 61.711 62.100 -0.157 0.000 0.966 180 T CB 0.866 69.669 68.868 -0.109 0.000 0.933 180 T HN 0.459 nan 8.240 nan 0.000 0.442 181 L N 1.917 123.090 121.223 -0.083 0.000 2.283 181 L HA 0.646 4.987 4.340 0.001 0.000 0.259 181 L C 0.853 177.719 176.870 -0.008 0.000 1.027 181 L CA -1.358 53.476 54.840 -0.009 0.000 0.828 181 L CB 1.990 44.095 42.059 0.077 0.000 1.380 181 L HN 0.634 nan 8.230 nan 0.000 0.425 182 T N -3.092 111.480 114.554 0.030 0.000 2.899 182 T HA 0.117 4.468 4.350 0.001 0.000 0.295 182 T C 0.861 175.602 174.700 0.068 0.000 1.033 182 T CA -0.501 61.617 62.100 0.030 0.000 1.084 182 T CB 1.379 70.268 68.868 0.036 0.000 0.979 182 T HN 0.729 nan 8.240 nan 0.000 0.532 183 K N 0.821 121.252 120.400 0.052 0.000 2.044 183 K HA -0.268 4.052 4.320 0.001 0.000 0.210 183 K C 1.783 178.466 176.600 0.138 0.000 1.049 183 K CA 2.335 58.682 56.287 0.100 0.000 0.927 183 K CB -0.541 31.994 32.500 0.058 0.000 0.713 183 K HN 0.842 nan 8.250 nan 0.000 0.443 184 D N 0.502 120.952 120.400 0.084 0.000 2.127 184 D HA -0.251 4.389 4.640 0.001 0.000 0.190 184 D C 1.887 178.232 176.300 0.075 0.000 1.000 184 D CA 2.065 56.103 54.000 0.063 0.000 0.839 184 D CB -0.134 40.689 40.800 0.039 0.000 0.955 184 D HN 0.431 nan 8.370 nan 0.000 0.446 185 E N -1.820 118.442 120.200 0.104 0.000 2.077 185 E HA -0.245 4.106 4.350 0.001 0.000 0.193 185 E C 2.101 178.836 176.600 0.226 0.000 0.989 185 E CA 0.802 57.286 56.400 0.140 0.000 0.800 185 E CB -0.400 29.393 29.700 0.155 0.000 0.746 185 E HN 0.506 nan 8.360 nan 0.000 0.452 186 Y N 1.585 121.958 120.300 0.122 0.000 2.207 186 Y HA -0.161 4.389 4.550 0.001 0.000 0.287 186 Y C 1.458 177.471 175.900 0.189 0.000 1.156 186 Y CA 1.943 60.147 58.100 0.173 0.000 1.182 186 Y CB 0.091 38.574 38.460 0.038 0.000 0.979 186 Y HN 0.060 nan 8.280 nan 0.000 0.521 187 E N -0.375 119.845 120.200 0.034 0.000 2.489 187 E HA -0.002 4.348 4.350 0.001 0.000 0.193 187 E C 1.625 178.153 176.600 -0.120 0.000 1.057 187 E CA -0.024 56.327 56.400 -0.083 0.000 0.866 187 E CB 0.066 29.777 29.700 0.019 0.000 0.916 187 E HN 0.505 nan 8.360 nan 0.000 0.500 188 R N 0.253 120.650 120.500 -0.172 0.000 2.310 188 R HA 0.097 4.438 4.340 0.001 0.000 0.202 188 R C 0.290 176.174 176.300 -0.694 0.000 0.933 188 R CA 0.440 56.307 56.100 -0.389 0.000 1.054 188 R CB 0.315 30.353 30.300 -0.436 0.000 0.985 188 R HN 0.130 nan 8.270 nan 0.000 0.489 189 H N -1.165 117.862 119.070 -0.071 0.000 2.985 189 H HA 0.156 4.712 4.556 0.001 0.000 0.360 189 H C -0.087 175.144 175.328 -0.161 0.000 1.221 189 H CA -0.720 55.241 56.048 -0.146 0.000 1.121 189 H CB 1.537 31.163 29.762 -0.225 0.000 1.854 189 H HN 0.101 nan 8.280 nan 0.000 0.551 190 N N -0.876 117.774 118.700 -0.084 0.000 2.168 190 N HA 0.061 4.802 4.740 0.001 0.000 0.216 190 N C -0.685 174.736 175.510 -0.148 0.000 1.259 190 N CA -0.242 52.775 53.050 -0.055 0.000 0.902 190 N CB 0.782 39.256 38.487 -0.021 0.000 1.079 190 N HN 0.026 nan 8.380 nan 0.000 0.507 191 S N 0.733 116.217 115.700 -0.361 0.000 2.429 191 S HA 0.347 4.818 4.470 0.001 0.000 0.302 191 S C -1.521 172.701 174.600 -0.630 0.000 1.115 191 S CA -0.354 57.630 58.200 -0.360 0.000 1.095 191 S CB 0.311 63.365 63.200 -0.244 0.000 0.987 191 S HN 0.222 nan 8.310 nan 0.000 0.474 192 Y N 1.140 121.171 120.300 -0.449 0.000 2.391 192 Y HA 0.503 5.053 4.550 0.001 0.000 0.341 192 Y C 0.474 176.263 175.900 -0.184 0.000 0.965 192 Y CA -0.676 57.227 58.100 -0.329 0.000 1.067 192 Y CB 2.161 40.315 38.460 -0.510 0.000 1.199 192 Y HN 0.423 nan 8.280 nan 0.000 0.450 193 T N 2.723 117.347 114.554 0.117 0.000 2.921 193 T HA 0.466 4.817 4.350 0.001 0.000 0.297 193 T C -1.055 173.552 174.700 -0.154 0.000 1.013 193 T CA -0.736 61.359 62.100 -0.008 0.000 0.990 193 T CB 0.530 69.360 68.868 -0.063 0.000 1.023 193 T HN 0.766 nan 8.240 nan 0.000 0.447 194 c N 2.071 120.434 118.600 -0.395 0.000 2.417 194 c HA 0.841 5.412 4.570 0.001 0.000 0.324 194 c C -0.403 173.434 174.090 -0.422 0.000 1.240 194 c CA -0.884 54.979 56.329 -0.777 0.000 1.632 194 c CB 0.373 42.145 42.510 -1.231 0.000 2.241 194 c HN 0.911 nan 8.230 nan 0.000 0.499 195 E N 1.796 121.769 120.200 -0.379 0.000 2.185 195 E HA 0.572 4.922 4.350 0.001 0.000 0.261 195 E C -0.663 175.814 176.600 -0.206 0.000 0.879 195 E CA -0.335 55.930 56.400 -0.225 0.000 0.756 195 E CB 2.074 31.680 29.700 -0.157 0.000 1.152 195 E HN 0.951 nan 8.360 nan 0.000 0.416 196 A N 2.898 125.615 122.820 -0.171 0.000 2.260 196 A HA 0.439 4.760 4.320 0.001 0.000 0.308 196 A C -0.183 177.340 177.584 -0.101 0.000 1.254 196 A CA -0.399 51.544 52.037 -0.156 0.000 0.874 196 A CB 0.659 19.553 19.000 -0.177 0.000 1.153 196 A HN 0.457 nan 8.150 nan 0.000 0.527 197 T N 3.550 118.059 114.554 -0.074 0.000 2.772 197 T HA 0.436 4.787 4.350 0.001 0.000 0.288 197 T C -0.479 174.228 174.700 0.012 0.000 0.994 197 T CA -0.038 62.044 62.100 -0.030 0.000 0.951 197 T CB 0.068 68.918 68.868 -0.030 0.000 0.933 197 T HN 0.743 nan 8.240 nan 0.000 0.447 198 H N 2.082 121.092 119.070 -0.100 0.000 2.894 198 H HA 0.313 4.870 4.556 0.002 0.000 0.368 198 H C 0.958 176.258 175.328 -0.045 0.000 1.181 198 H CA -0.846 55.141 56.048 -0.100 0.000 1.146 198 H CB 1.887 31.566 29.762 -0.138 0.000 1.839 198 H HN 0.607 nan 8.280 nan 0.000 0.557 199 K N 0.137 120.217 120.400 -0.534 0.000 2.283 199 K HA -0.086 4.235 4.320 0.001 0.000 0.202 199 K C 1.131 177.639 176.600 -0.153 0.000 1.048 199 K CA 1.835 57.941 56.287 -0.303 0.000 0.948 199 K CB -0.207 32.104 32.500 -0.315 0.000 0.742 199 K HN 0.511 nan 8.250 nan 0.000 0.458 200 T N -1.768 112.740 114.554 -0.077 0.000 3.139 200 T HA -0.036 4.315 4.350 0.001 0.000 0.267 200 T C 0.656 175.394 174.700 0.064 0.000 1.164 200 T CA 0.429 62.583 62.100 0.091 0.000 1.075 200 T CB -0.150 68.879 68.868 0.267 0.000 0.904 200 T HN 0.254 nan 8.240 nan 0.000 0.540 201 S N -1.271 114.448 115.700 0.032 0.000 2.565 201 S HA 0.388 4.859 4.470 0.001 0.000 0.274 201 S C 0.684 175.283 174.600 -0.001 0.000 1.144 201 S CA 0.024 58.234 58.200 0.017 0.000 0.849 201 S CB 1.202 64.416 63.200 0.025 0.000 1.103 201 S HN 0.112 nan 8.310 nan 0.000 0.455 202 T N 1.602 116.153 114.554 -0.005 0.000 2.915 202 T HA 0.165 4.516 4.350 0.001 0.000 0.269 202 T C 0.535 175.228 174.700 -0.012 0.000 1.071 202 T CA 1.392 63.485 62.100 -0.011 0.000 1.132 202 T CB -0.280 68.582 68.868 -0.010 0.000 0.878 202 T HN 0.488 nan 8.240 nan 0.000 0.479 203 S N 3.213 118.908 115.700 -0.008 0.000 2.480 203 S HA 0.529 4.999 4.470 0.001 0.000 0.286 203 S C -2.487 172.103 174.600 -0.016 0.000 1.180 203 S CA -1.182 57.011 58.200 -0.013 0.000 1.075 203 S CB 1.604 64.797 63.200 -0.011 0.000 0.996 203 S HN 0.403 nan 8.310 nan 0.000 0.487 204 P HA 0.249 nan 4.420 nan 0.000 0.272 204 P C -0.788 176.486 177.300 -0.044 0.000 1.230 204 P CA -0.352 62.724 63.100 -0.041 0.000 0.788 204 P CB 0.400 32.066 31.700 -0.057 0.000 0.949 205 I N 1.162 121.698 120.570 -0.056 0.000 2.325 205 I HA 0.198 4.368 4.170 0.001 0.000 0.291 205 I C 0.086 176.153 176.117 -0.084 0.000 1.019 205 I CA -0.558 60.707 61.300 -0.058 0.000 1.302 205 I CB 1.031 38.997 38.000 -0.056 0.000 1.401 205 I HN -0.027 nan 8.210 nan 0.000 0.485 206 V N 7.029 126.898 119.914 -0.075 0.000 2.495 206 V HA 0.524 4.645 4.120 0.001 0.000 0.298 206 V C -0.065 175.982 176.094 -0.079 0.000 1.031 206 V CA -0.806 61.440 62.300 -0.090 0.000 0.871 206 V CB 1.824 33.603 31.823 -0.074 0.000 0.988 206 V HN 0.558 nan 8.190 nan 0.000 0.432 207 K N 2.460 122.802 120.400 -0.096 0.000 2.426 207 K HA 0.826 5.147 4.320 0.001 0.000 0.251 207 K C -1.103 175.479 176.600 -0.030 0.000 0.941 207 K CA -0.541 55.709 56.287 -0.063 0.000 0.808 207 K CB 2.428 34.879 32.500 -0.082 0.000 1.265 207 K HN 0.726 nan 8.250 nan 0.000 0.432 208 S N 1.163 116.881 115.700 0.031 0.000 2.550 208 S HA 0.745 5.216 4.470 0.001 0.000 0.270 208 S C -1.232 173.482 174.600 0.189 0.000 1.145 208 S CA -0.959 57.278 58.200 0.061 0.000 0.852 208 S CB 1.219 64.417 63.200 -0.004 0.000 1.119 208 S HN 0.563 nan 8.310 nan 0.000 0.465 209 F N -0.396 119.610 119.950 0.094 0.000 2.662 209 F HA 0.720 5.248 4.527 0.001 0.000 0.312 209 F C -1.229 174.659 175.800 0.146 0.000 1.113 209 F CA -0.849 57.209 58.000 0.096 0.000 0.951 209 F CB 1.291 40.345 39.000 0.090 0.000 1.344 209 F HN 0.508 nan 8.300 nan 0.000 0.462 210 N N 1.860 120.706 118.700 0.244 0.000 2.342 210 N HA 0.273 5.013 4.740 0.001 0.000 0.293 210 N C 0.480 176.193 175.510 0.339 0.000 1.026 210 N CA -0.506 52.625 53.050 0.136 0.000 0.857 210 N CB 2.291 40.828 38.487 0.083 0.000 1.256 210 N HN 0.996 nan 8.380 nan 0.000 0.484 211 R N 2.823 123.496 120.500 0.289 0.000 2.127 211 R HA -0.004 4.337 4.340 0.001 0.000 0.238 211 R C 0.391 176.804 176.300 0.188 0.000 1.134 211 R CA 1.364 57.654 56.100 0.316 0.000 0.975 211 R CB 0.147 30.513 30.300 0.110 0.000 0.865 211 R HN 0.565 nan 8.270 nan 0.000 0.447 212 N N 0.447 119.220 118.700 0.122 0.000 2.336 212 N HA -0.046 4.694 4.740 0.001 0.000 0.189 212 N C -0.021 175.537 175.510 0.080 0.000 1.113 212 N CA 0.175 53.273 53.050 0.079 0.000 0.858 212 N CB 0.565 39.079 38.487 0.044 0.000 0.970 212 N HN 0.412 nan 8.380 nan 0.000 0.471 213 E N 0.000 120.265 120.200 0.108 0.000 2.725 213 E HA 0.000 4.351 4.350 0.001 0.000 0.291 213 E CA 0.000 56.453 56.400 0.088 0.000 0.976 213 E CB 0.000 29.761 29.700 0.101 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440