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 2c80_1_A DATA FIRST_RESID 4 DATA SEQUENCE DHIKVIYFNG RGRAESIRMT LVAAGVNYED ERISFQDWPK IKPTIPGGRL DATA SEQUENCE PAVKITDNHG HVKWMVESLA IARYMAKKHH MMGGTEEEYY NVEKLIGQAE DATA SEQUENCE DLEHEYYKTL MKPEEEKQKI IKEILNGKVP VLLDIICESL KASTGKLAVG DATA SEQUENCE DKVTLADLVL IAVIDHVTDL DKEFLTGKYP EIHKHRENLL ASSPRLAKYL DATA SEQUENCE SDRAATPF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.358 176.300 0.096 0.000 2.045 4 D CA 0.000 54.051 54.000 0.085 0.000 0.868 4 D CB 0.000 40.843 40.800 0.071 0.000 0.688 5 H N 1.265 120.341 119.070 0.011 0.000 2.562 5 H HA 0.631 5.242 4.556 0.091 0.000 0.314 5 H C -0.455 174.871 175.328 -0.002 0.000 1.079 5 H CA -0.030 56.019 56.048 0.003 0.000 1.349 5 H CB 0.509 30.262 29.762 -0.015 0.000 1.432 5 H HN 0.255 nan 8.280 nan 0.000 0.479 6 I N 5.590 125.924 120.570 -0.394 0.000 2.355 6 I HA 0.222 4.446 4.170 0.090 0.000 0.288 6 I C -0.366 175.574 176.117 -0.294 0.000 0.999 6 I CA -0.670 60.492 61.300 -0.230 0.000 1.163 6 I CB 1.239 39.184 38.000 -0.092 0.000 1.316 6 I HN 0.470 nan 8.210 nan 0.000 0.454 7 K N 6.479 126.783 120.400 -0.160 0.000 2.339 7 K HA 0.552 4.926 4.320 0.090 0.000 0.264 7 K C -1.312 175.287 176.600 -0.001 0.000 0.986 7 K CA -0.530 55.730 56.287 -0.046 0.000 0.866 7 K CB 1.553 34.070 32.500 0.028 0.000 1.103 7 K HN 0.387 nan 8.250 nan 0.000 0.441 8 V N 6.693 126.654 119.914 0.079 0.000 2.364 8 V HA 0.331 4.505 4.120 0.090 0.000 0.272 8 V C 0.009 176.164 176.094 0.102 0.000 1.036 8 V CA -0.597 61.740 62.300 0.061 0.000 0.880 8 V CB 0.847 32.680 31.823 0.016 0.000 0.991 8 V HN 0.682 nan 8.190 nan 0.000 0.460 9 I N 6.123 126.756 120.570 0.105 0.000 2.339 9 I HA 0.540 4.764 4.170 0.090 0.000 0.290 9 I C -0.610 175.579 176.117 0.120 0.000 0.994 9 I CA -0.358 61.010 61.300 0.113 0.000 1.191 9 I CB 1.084 39.178 38.000 0.157 0.000 1.343 9 I HN 0.572 nan 8.210 nan 0.000 0.458 10 Y N 5.937 126.150 120.300 -0.145 0.000 2.900 10 Y HA 0.527 5.132 4.550 0.091 0.000 0.318 10 Y C -1.025 174.633 175.900 -0.403 0.000 1.457 10 Y CA -1.540 56.394 58.100 -0.278 0.000 1.082 10 Y CB 1.328 39.745 38.460 -0.071 0.000 1.419 10 Y HN 0.283 nan 8.280 nan 0.000 0.459 11 F N 0.879 120.408 119.950 -0.701 0.000 2.362 11 F HA 0.236 4.816 4.527 0.089 0.000 0.311 11 F C 0.720 176.372 175.800 -0.246 0.000 1.161 11 F CA -0.507 57.163 58.000 -0.550 0.000 1.085 11 F CB 0.255 38.839 39.000 -0.693 0.000 1.311 11 F HN 0.385 nan 8.300 nan 0.000 0.524 12 N N 0.575 119.248 118.700 -0.045 0.000 2.819 12 N HA 0.388 5.182 4.740 0.090 0.000 0.284 12 N C -0.541 174.835 175.510 -0.224 0.000 1.196 12 N CA 0.165 53.174 53.050 -0.069 0.000 1.114 12 N CB -0.427 38.019 38.487 -0.068 0.000 1.437 12 N HN 0.774 nan 8.380 nan 0.000 0.518 13 G N 0.996 109.649 108.800 -0.245 0.000 2.506 13 G HA2 0.192 4.206 3.960 0.090 0.000 0.292 13 G HA3 0.192 4.206 3.960 0.090 0.000 0.292 13 G C 0.193 175.029 174.900 -0.106 0.000 1.425 13 G CA -0.683 44.027 45.100 -0.650 0.000 0.788 13 G HN 0.328 nan 8.290 nan 0.000 0.490 14 R N -0.278 120.151 120.500 -0.118 0.000 2.052 14 R HA 0.327 4.721 4.340 0.090 0.000 0.224 14 R C 2.200 178.629 176.300 0.215 0.000 1.165 14 R CA 1.403 57.534 56.100 0.051 0.000 0.939 14 R CB -0.849 29.433 30.300 -0.030 0.000 0.834 14 R HN 1.318 nan 8.270 nan 0.000 0.435 15 G N 1.207 110.296 108.800 0.482 0.000 2.661 15 G HA2 -0.371 3.643 3.960 0.090 0.000 0.327 15 G HA3 -0.371 3.643 3.960 0.090 0.000 0.327 15 G C 0.550 175.623 174.900 0.288 0.000 1.320 15 G CA 0.784 46.288 45.100 0.673 0.000 0.997 15 G HN 0.284 nan 8.290 nan 0.000 0.543 16 R N 0.699 121.252 120.500 0.090 0.000 2.275 16 R HA 0.282 4.676 4.340 0.090 0.000 0.199 16 R C 2.681 178.779 176.300 -0.336 0.000 0.989 16 R CA 1.493 57.550 56.100 -0.073 0.000 1.016 16 R CB -0.962 29.358 30.300 0.034 0.000 0.918 16 R HN 0.686 nan 8.270 nan 0.000 0.473 17 A N 0.650 123.026 122.820 -0.739 0.000 2.123 17 A HA -0.055 4.319 4.320 0.090 0.000 0.214 17 A C 1.950 179.385 177.584 -0.248 0.000 1.152 17 A CA 0.659 52.366 52.037 -0.550 0.000 0.728 17 A CB -0.032 18.551 19.000 -0.696 0.000 0.814 17 A HN 0.093 nan 8.150 nan 0.000 0.464 18 E N 0.974 121.079 120.200 -0.159 0.000 2.150 18 E HA -0.140 4.264 4.350 0.090 0.000 0.193 18 E C 2.227 178.772 176.600 -0.092 0.000 0.985 18 E CA 1.553 57.912 56.400 -0.069 0.000 0.814 18 E CB -0.280 29.403 29.700 -0.028 0.000 0.752 18 E HN 0.683 nan 8.360 nan 0.000 0.466 19 S N -0.258 115.385 115.700 -0.094 0.000 2.368 19 S HA -0.162 4.362 4.470 0.090 0.000 0.225 19 S C 2.102 176.624 174.600 -0.130 0.000 1.030 19 S CA 1.234 59.381 58.200 -0.088 0.000 0.999 19 S CB -0.589 62.578 63.200 -0.054 0.000 0.844 19 S HN 0.309 nan 8.310 nan 0.000 0.459 20 I N 1.842 122.317 120.570 -0.158 0.000 2.202 20 I HA -0.145 4.079 4.170 0.090 0.000 0.242 20 I C 3.096 179.008 176.117 -0.343 0.000 1.091 20 I CA 1.299 62.471 61.300 -0.212 0.000 1.368 20 I CB -0.353 37.525 38.000 -0.203 0.000 1.058 20 I HN 0.209 nan 8.210 nan 0.000 0.410 21 R N 0.451 120.739 120.500 -0.352 0.000 2.080 21 R HA -0.166 4.228 4.340 0.090 0.000 0.236 21 R C 2.376 178.386 176.300 -0.482 0.000 1.137 21 R CA 1.640 57.463 56.100 -0.461 0.000 0.943 21 R CB -0.434 29.778 30.300 -0.147 0.000 0.846 21 R HN 0.323 nan 8.270 nan 0.000 0.431 22 M N -0.137 119.233 119.600 -0.383 0.000 2.159 22 M HA -0.151 4.383 4.480 0.090 0.000 0.263 22 M C 2.192 178.333 176.300 -0.266 0.000 1.063 22 M CA 1.645 56.728 55.300 -0.361 0.000 1.110 22 M CB -0.366 32.122 32.600 -0.186 0.000 1.374 22 M HN 0.190 nan 8.290 nan 0.000 0.411 23 T N 1.306 115.725 114.554 -0.224 0.000 2.652 23 T HA -0.135 4.269 4.350 0.090 0.000 0.267 23 T C 1.796 176.363 174.700 -0.223 0.000 1.039 23 T CA 1.299 63.292 62.100 -0.180 0.000 1.153 23 T CB -0.405 68.381 68.868 -0.136 0.000 0.863 23 T HN 0.320 nan 8.240 nan 0.000 0.428 24 L N 0.636 121.688 121.223 -0.285 0.000 2.046 24 L HA -0.084 4.310 4.340 0.090 0.000 0.208 24 L C 2.689 179.449 176.870 -0.183 0.000 1.077 24 L CA 0.819 55.497 54.840 -0.270 0.000 0.747 24 L CB -0.735 41.107 42.059 -0.361 0.000 0.896 24 L HN 0.142 nan 8.230 nan 0.000 0.432 25 V N 0.201 119.997 119.914 -0.196 0.000 2.261 25 V HA -0.316 3.858 4.120 0.090 0.000 0.246 25 V C 2.789 178.804 176.094 -0.132 0.000 1.047 25 V CA 1.941 64.148 62.300 -0.155 0.000 1.015 25 V CB -0.929 30.689 31.823 -0.340 0.000 0.642 25 V HN 0.491 nan 8.190 nan 0.000 0.446 26 A N -0.071 122.657 122.820 -0.152 0.000 1.908 26 A HA -0.121 4.253 4.320 0.090 0.000 0.218 26 A C 2.301 179.820 177.584 -0.108 0.000 1.181 26 A CA 2.097 54.071 52.037 -0.106 0.000 0.627 26 A CB -0.725 18.219 19.000 -0.093 0.000 0.818 26 A HN 0.616 nan 8.150 nan 0.000 0.445 27 A N -1.827 120.889 122.820 -0.173 0.000 2.167 27 A HA 0.383 4.757 4.320 0.090 0.000 0.214 27 A C 1.821 179.281 177.584 -0.205 0.000 1.151 27 A CA 1.298 53.185 52.037 -0.249 0.000 0.735 27 A CB -0.978 17.678 19.000 -0.573 0.000 0.802 27 A HN 1.987 nan 8.150 nan 0.000 0.467 28 G N -1.310 107.407 108.800 -0.138 0.000 2.182 28 G HA2 -0.149 3.865 3.960 0.090 0.000 0.248 28 G HA3 -0.149 3.865 3.960 0.090 0.000 0.248 28 G C -0.054 174.803 174.900 -0.073 0.000 1.042 28 G CA 0.149 45.202 45.100 -0.077 0.000 0.775 28 G HN 0.861 nan 8.290 nan 0.000 0.501 29 V N 1.321 121.175 119.914 -0.100 0.000 2.394 29 V HA 0.368 4.542 4.120 0.090 0.000 0.282 29 V C 0.488 176.617 176.094 0.057 0.000 1.031 29 V CA -1.405 60.864 62.300 -0.052 0.000 0.881 29 V CB 1.442 33.190 31.823 -0.125 0.000 0.982 29 V HN 0.377 nan 8.190 nan 0.000 0.451 30 N N 4.143 122.871 118.700 0.047 0.000 2.508 30 N HA 0.377 5.171 4.740 0.090 0.000 0.264 30 N C -0.798 174.772 175.510 0.099 0.000 1.216 30 N CA 0.094 53.168 53.050 0.039 0.000 0.943 30 N CB 1.218 39.699 38.487 -0.009 0.000 1.113 30 N HN 0.788 nan 8.380 nan 0.000 0.447 31 Y N -2.419 117.812 120.300 -0.114 0.000 2.624 31 Y HA 0.366 4.970 4.550 0.091 0.000 0.334 31 Y C -0.718 175.099 175.900 -0.139 0.000 1.155 31 Y CA -1.295 56.698 58.100 -0.179 0.000 1.046 31 Y CB 0.858 39.229 38.460 -0.149 0.000 1.316 31 Y HN 0.392 nan 8.280 nan 0.000 0.457 32 E N 1.752 121.866 120.200 -0.144 0.000 2.194 32 E HA 0.115 4.519 4.350 0.090 0.000 0.284 32 E C -1.315 175.324 176.600 0.066 0.000 1.035 32 E CA -0.469 55.891 56.400 -0.066 0.000 0.836 32 E CB 0.655 30.405 29.700 0.083 0.000 1.070 32 E HN 0.681 nan 8.360 nan 0.000 0.401 33 D N 4.643 125.037 120.400 -0.009 0.000 2.468 33 D HA 0.042 4.736 4.640 0.090 0.000 0.218 33 D C -0.795 175.563 176.300 0.096 0.000 1.155 33 D CA -0.140 53.944 54.000 0.139 0.000 0.924 33 D CB 0.403 41.269 40.800 0.110 0.000 1.029 33 D HN 0.395 nan 8.370 nan 0.000 0.515 34 E N 3.397 123.663 120.200 0.109 0.000 2.167 34 E HA 0.261 4.665 4.350 0.090 0.000 0.284 34 E C -0.503 176.138 176.600 0.067 0.000 1.016 34 E CA -0.691 55.758 56.400 0.080 0.000 0.817 34 E CB 0.600 30.351 29.700 0.085 0.000 1.080 34 E HN 0.287 nan 8.360 nan 0.000 0.397 35 R N 4.615 125.141 120.500 0.043 0.000 2.265 35 R HA 0.340 4.734 4.340 0.090 0.000 0.328 35 R C -0.434 175.859 176.300 -0.012 0.000 0.969 35 R CA -0.745 55.361 56.100 0.011 0.000 0.832 35 R CB 0.971 31.280 30.300 0.015 0.000 1.139 35 R HN 0.491 nan 8.270 nan 0.000 0.457 36 I N 1.965 122.497 120.570 -0.064 0.000 2.342 36 I HA 0.124 4.348 4.170 0.090 0.000 0.291 36 I C 0.918 177.033 176.117 -0.003 0.000 1.010 36 I CA -0.026 61.267 61.300 -0.012 0.000 1.308 36 I CB 1.281 39.273 38.000 -0.013 0.000 1.400 36 I HN 0.529 nan 8.210 nan 0.000 0.488 37 S N 4.209 119.930 115.700 0.035 0.000 2.585 37 S HA 0.261 4.785 4.470 0.090 0.000 0.273 37 S C 1.212 175.874 174.600 0.104 0.000 1.339 37 S CA -0.243 57.957 58.200 -0.000 0.000 1.028 37 S CB 0.411 63.644 63.200 0.054 0.000 0.906 37 S HN 0.386 nan 8.310 nan 0.000 0.528 38 F N 1.193 121.250 119.950 0.179 0.000 2.269 38 F HA -0.112 4.469 4.527 0.090 0.000 0.301 38 F C 2.595 178.500 175.800 0.176 0.000 1.082 38 F CA 1.096 59.177 58.000 0.135 0.000 1.360 38 F CB -0.037 38.950 39.000 -0.021 0.000 1.041 38 F HN 0.667 nan 8.300 nan 0.000 0.512 39 Q N 0.434 120.410 119.800 0.294 0.000 2.123 39 Q HA -0.187 4.207 4.340 0.090 0.000 0.199 39 Q C 1.153 177.269 176.000 0.193 0.000 0.966 39 Q CA 1.687 57.611 55.803 0.202 0.000 0.845 39 Q CB 0.028 28.851 28.738 0.140 0.000 0.907 39 Q HN 0.257 nan 8.270 nan 0.000 0.439 40 D N -0.507 120.019 120.400 0.210 0.000 2.347 40 D HA -0.106 4.588 4.640 0.090 0.000 0.213 40 D C 1.115 177.567 176.300 0.253 0.000 0.985 40 D CA 0.140 54.250 54.000 0.183 0.000 0.879 40 D CB -0.382 40.508 40.800 0.150 0.000 0.919 40 D HN 0.448 nan 8.370 nan 0.000 0.526 41 W N 2.078 123.469 121.300 0.152 0.000 2.335 41 W HA -0.143 4.572 4.660 0.090 0.000 0.311 41 W C -1.241 175.352 176.519 0.123 0.000 1.213 41 W CA 0.856 58.314 57.345 0.189 0.000 1.274 41 W CB -0.976 28.704 29.460 0.366 0.000 1.148 41 W HN 0.028 nan 8.180 nan 0.000 0.498 42 P HA -0.257 nan 4.420 nan 0.000 0.216 42 P C 1.214 178.378 177.300 -0.227 0.000 1.154 42 P CA 3.280 66.253 63.100 -0.212 0.000 0.865 42 P CB -0.378 31.293 31.700 -0.048 0.000 0.789 43 K N -1.585 118.745 120.400 -0.117 0.000 2.186 43 K HA 0.032 4.406 4.320 0.090 0.000 0.202 43 K C 1.782 178.307 176.600 -0.126 0.000 1.052 43 K CA 0.933 57.160 56.287 -0.100 0.000 0.965 43 K CB -0.641 31.839 32.500 -0.033 0.000 0.746 43 K HN -0.006 nan 8.250 nan 0.000 0.457 44 I N 2.580 123.079 120.570 -0.117 0.000 2.353 44 I HA -0.132 4.092 4.170 0.090 0.000 0.248 44 I C 2.449 178.394 176.117 -0.287 0.000 1.119 44 I CA 1.172 62.423 61.300 -0.082 0.000 1.417 44 I CB -1.041 37.034 38.000 0.124 0.000 1.078 44 I HN 0.286 nan 8.210 nan 0.000 0.421 45 K N 1.354 121.298 120.400 -0.759 0.000 2.052 45 K HA -0.209 4.165 4.320 0.090 0.000 0.215 45 K C -0.557 175.779 176.600 -0.440 0.000 1.053 45 K CA 2.256 57.917 56.287 -1.043 0.000 0.934 45 K CB -0.938 30.721 32.500 -1.400 0.000 0.717 45 K HN 0.186 nan 8.250 nan 0.000 0.450 46 P HA -0.120 nan 4.420 nan 0.000 0.220 46 P C 0.964 178.163 177.300 -0.168 0.000 1.148 46 P CA 1.707 64.688 63.100 -0.198 0.000 0.803 46 P CB -0.128 31.479 31.700 -0.154 0.000 0.782 47 T N -3.998 110.465 114.554 -0.151 0.000 3.085 47 T HA 0.035 4.439 4.350 0.090 0.000 0.263 47 T C 0.875 175.437 174.700 -0.230 0.000 1.127 47 T CA 0.307 62.336 62.100 -0.118 0.000 1.103 47 T CB -0.565 68.292 68.868 -0.018 0.000 0.921 47 T HN -0.149 nan 8.240 nan 0.000 0.510 48 I N 3.245 123.674 120.570 -0.236 0.000 2.312 48 I HA 0.367 4.591 4.170 0.090 0.000 0.291 48 I C -2.587 173.299 176.117 -0.385 0.000 1.031 48 I CA -3.543 57.555 61.300 -0.338 0.000 1.293 48 I CB 0.581 38.570 38.000 -0.017 0.000 1.403 48 I HN -0.028 nan 8.210 nan 0.000 0.484 49 P HA 0.180 nan 4.420 nan 0.000 0.262 49 P C 0.951 178.132 177.300 -0.197 0.000 1.199 49 P CA 0.598 63.443 63.100 -0.425 0.000 0.763 49 P CB 0.598 31.954 31.700 -0.574 0.000 0.790 50 G N 3.301 112.034 108.800 -0.112 0.000 2.217 50 G HA2 -0.195 3.819 3.960 0.090 0.000 0.246 50 G HA3 -0.195 3.819 3.960 0.090 0.000 0.246 50 G C 0.925 175.837 174.900 0.019 0.000 0.990 50 G CA 0.319 45.402 45.100 -0.029 0.000 0.627 50 G HN 1.000 nan 8.290 nan 0.000 0.522 51 G N -0.645 108.161 108.800 0.011 0.000 2.168 51 G HA2 -0.244 3.769 3.960 0.090 0.000 0.257 51 G HA3 -0.244 3.769 3.960 0.090 0.000 0.257 51 G C 0.289 175.390 174.900 0.334 0.000 0.997 51 G CA 1.610 46.762 45.100 0.087 0.000 0.708 51 G HN 1.170 nan 8.290 nan 0.000 0.520 52 R N -1.315 119.363 120.500 0.298 0.000 2.867 52 R HA 0.799 5.193 4.340 0.090 0.000 0.268 52 R C -0.332 176.096 176.300 0.213 0.000 1.014 52 R CA -1.003 55.287 56.100 0.317 0.000 0.946 52 R CB 1.462 31.886 30.300 0.207 0.000 1.208 52 R HN 0.142 nan 8.270 nan 0.000 0.477 53 L N 1.334 122.611 121.223 0.090 0.000 2.333 53 L HA 0.569 4.963 4.340 0.090 0.000 0.269 53 L C -2.247 174.791 176.870 0.279 0.000 1.010 53 L CA -2.470 52.422 54.840 0.087 0.000 0.818 53 L CB 1.754 43.649 42.059 -0.273 0.000 1.306 53 L HN 0.277 nan 8.230 nan 0.000 0.430 54 P HA 0.270 nan 4.420 nan 0.000 0.271 54 P C -1.214 176.170 177.300 0.140 0.000 1.216 54 P CA -0.215 62.982 63.100 0.163 0.000 0.776 54 P CB 0.942 32.620 31.700 -0.037 0.000 0.881 55 A N 2.352 125.274 122.820 0.170 0.000 2.386 55 A HA 0.640 5.014 4.320 0.090 0.000 0.311 55 A C -1.131 176.579 177.584 0.210 0.000 1.068 55 A CA -0.626 51.560 52.037 0.247 0.000 0.743 55 A CB 1.349 20.577 19.000 0.380 0.000 1.258 55 A HN 0.318 nan 8.150 nan 0.000 0.429 56 V N 2.314 122.330 119.914 0.169 0.000 2.444 56 V HA 0.439 4.613 4.120 0.090 0.000 0.294 56 V C -0.032 175.988 176.094 -0.124 0.000 1.022 56 V CA -0.589 61.721 62.300 0.017 0.000 0.850 56 V CB 1.646 33.455 31.823 -0.023 0.000 0.992 56 V HN 0.871 nan 8.190 nan 0.000 0.426 57 K N 5.644 125.844 120.400 -0.333 0.000 2.293 57 K HA 0.645 5.019 4.320 0.090 0.000 0.267 57 K C -1.213 175.174 176.600 -0.355 0.000 1.010 57 K CA -0.501 55.367 56.287 -0.699 0.000 0.875 57 K CB 0.998 32.857 32.500 -1.068 0.000 1.106 57 K HN 0.639 nan 8.250 nan 0.000 0.450 58 I N 3.739 124.134 120.570 -0.292 0.000 2.362 58 I HA 0.213 4.437 4.170 0.090 0.000 0.289 58 I C -0.476 175.590 176.117 -0.085 0.000 0.994 58 I CA -0.724 60.499 61.300 -0.128 0.000 1.158 58 I CB 2.068 40.028 38.000 -0.067 0.000 1.315 58 I HN 0.503 nan 8.210 nan 0.000 0.451 59 T N 3.843 118.392 114.554 -0.009 0.000 2.786 59 T HA 0.277 4.681 4.350 0.090 0.000 0.283 59 T C -0.384 174.356 174.700 0.067 0.000 0.992 59 T CA -0.789 61.325 62.100 0.023 0.000 0.954 59 T CB 1.195 70.071 68.868 0.013 0.000 0.934 59 T HN 0.610 nan 8.240 nan 0.000 0.440 60 D N 1.288 121.741 120.400 0.088 0.000 2.387 60 D HA 0.061 4.755 4.640 0.090 0.000 0.251 60 D C 0.838 177.181 176.300 0.072 0.000 1.141 60 D CA -1.013 53.057 54.000 0.117 0.000 0.987 60 D CB 0.497 41.418 40.800 0.202 0.000 1.116 60 D HN 0.610 nan 8.370 nan 0.000 0.491 61 N N -1.121 117.629 118.700 0.082 0.000 2.515 61 N HA -0.123 4.671 4.740 0.090 0.000 0.191 61 N C -0.074 175.325 175.510 -0.185 0.000 1.182 61 N CA 0.064 53.099 53.050 -0.025 0.000 0.879 61 N CB -0.232 38.239 38.487 -0.026 0.000 0.984 61 N HN 0.352 nan 8.380 nan 0.000 0.453 62 H N -1.069 117.961 119.070 -0.065 0.000 2.475 62 H HA 0.323 4.933 4.556 0.090 0.000 0.276 62 H C 1.020 176.136 175.328 -0.353 0.000 1.126 62 H CA 0.198 56.145 56.048 -0.168 0.000 1.023 62 H CB 0.821 30.504 29.762 -0.132 0.000 1.669 62 H HN 0.357 nan 8.280 nan 0.000 0.573 63 G N 0.368 109.072 108.800 -0.159 0.000 2.184 63 G HA2 -0.336 3.678 3.960 0.090 0.000 0.264 63 G HA3 -0.336 3.678 3.960 0.090 0.000 0.264 63 G C -0.152 174.670 174.900 -0.130 0.000 0.975 63 G CA 0.037 45.049 45.100 -0.147 0.000 0.642 63 G HN 0.571 nan 8.290 nan 0.000 0.536 64 H N -0.571 118.531 119.070 0.053 0.000 2.803 64 H HA 0.458 5.068 4.556 0.090 0.000 0.330 64 H C 0.058 175.393 175.328 0.011 0.000 1.057 64 H CA -0.070 56.001 56.048 0.038 0.000 1.458 64 H CB 1.471 31.258 29.762 0.041 0.000 1.470 64 H HN 0.123 nan 8.280 nan 0.000 0.560 65 V N 4.416 124.406 119.914 0.126 0.000 2.350 65 V HA 0.166 4.340 4.120 0.090 0.000 0.285 65 V C -0.024 176.077 176.094 0.011 0.000 1.014 65 V CA -0.783 61.526 62.300 0.014 0.000 0.831 65 V CB 1.110 32.937 31.823 0.007 0.000 1.000 65 V HN 0.675 nan 8.190 nan 0.000 0.433 66 K N 4.619 124.981 120.400 -0.064 0.000 2.293 66 K HA 0.381 4.755 4.320 0.090 0.000 0.267 66 K C -1.409 175.126 176.600 -0.108 0.000 1.010 66 K CA -0.530 55.738 56.287 -0.031 0.000 0.875 66 K CB 0.956 33.439 32.500 -0.028 0.000 1.106 66 K HN 0.601 nan 8.250 nan 0.000 0.450 67 W N 5.304 126.604 121.300 -0.000 0.000 2.417 67 W HA 0.378 5.091 4.660 0.089 0.000 0.317 67 W C -0.098 176.401 176.519 -0.033 0.000 1.121 67 W CA -0.628 56.715 57.345 -0.003 0.000 1.208 67 W CB 1.242 30.708 29.460 0.011 0.000 1.253 67 W HN 0.274 nan 8.180 nan 0.000 0.533 68 M N 4.581 124.317 119.600 0.225 0.000 2.395 68 M HA 0.537 5.071 4.480 0.090 0.000 0.307 68 M C -0.429 175.951 176.300 0.133 0.000 1.091 68 M CA -1.066 54.290 55.300 0.094 0.000 0.919 68 M CB 1.766 34.347 32.600 -0.032 0.000 1.662 68 M HN 0.248 nan 8.290 nan 0.000 0.440 69 V N -0.731 119.236 119.914 0.089 0.000 3.155 69 V HA 0.854 5.028 4.120 0.090 0.000 0.313 69 V C -0.767 175.360 176.094 0.056 0.000 1.162 69 V CA -0.815 61.537 62.300 0.087 0.000 1.048 69 V CB 1.859 33.735 31.823 0.089 0.000 1.092 69 V HN 0.920 nan 8.190 nan 0.000 0.447 70 E N 0.705 120.943 120.200 0.063 0.000 6.582 70 E HA -0.142 4.262 4.350 0.090 0.000 0.193 70 E C 0.834 177.461 176.600 0.045 0.000 1.234 70 E CA 0.833 57.268 56.400 0.059 0.000 1.476 70 E CB -1.194 28.538 29.700 0.054 0.000 0.955 70 E HN 1.744 nan 8.360 nan 0.000 0.300 71 S N 3.702 119.427 115.700 0.041 0.000 2.359 71 S HA -0.233 4.291 4.470 0.090 0.000 0.223 71 S C 1.873 176.482 174.600 0.014 0.000 1.039 71 S CA 1.496 59.701 58.200 0.008 0.000 1.042 71 S CB -0.261 62.930 63.200 -0.015 0.000 0.915 71 S HN 0.554 nan 8.310 nan 0.000 0.439 72 L N 1.008 122.253 121.223 0.037 0.000 2.395 72 L HA 0.127 4.521 4.340 0.090 0.000 0.218 72 L C 3.039 179.939 176.870 0.050 0.000 1.130 72 L CA 0.688 55.551 54.840 0.039 0.000 0.826 72 L CB -0.732 41.356 42.059 0.049 0.000 0.941 72 L HN 0.508 nan 8.230 nan 0.000 0.451 73 A N 0.703 123.555 122.820 0.053 0.000 1.873 73 A HA -0.144 4.230 4.320 0.090 0.000 0.215 73 A C 2.149 179.778 177.584 0.075 0.000 1.186 73 A CA 1.188 53.263 52.037 0.063 0.000 0.616 73 A CB -0.436 18.592 19.000 0.047 0.000 0.823 73 A HN 0.290 nan 8.150 nan 0.000 0.442 74 I N -0.021 120.576 120.570 0.045 0.000 2.127 74 I HA -0.300 3.924 4.170 0.090 0.000 0.241 74 I C 2.993 179.165 176.117 0.092 0.000 1.075 74 I CA 1.223 62.553 61.300 0.049 0.000 1.334 74 I CB -0.417 37.585 38.000 0.003 0.000 1.040 74 I HN 0.343 nan 8.210 nan 0.000 0.405 75 A N 0.725 123.569 122.820 0.040 0.000 1.908 75 A HA -0.220 4.154 4.320 0.090 0.000 0.218 75 A C 2.417 180.030 177.584 0.050 0.000 1.181 75 A CA 1.638 53.685 52.037 0.018 0.000 0.627 75 A CB -0.627 18.363 19.000 -0.015 0.000 0.818 75 A HN 0.310 nan 8.150 nan 0.000 0.445 76 R N -2.262 118.282 120.500 0.074 0.000 2.081 76 R HA -0.163 4.231 4.340 0.090 0.000 0.235 76 R C 2.158 178.518 176.300 0.101 0.000 1.131 76 R CA 1.754 57.907 56.100 0.087 0.000 0.960 76 R CB -0.550 29.812 30.300 0.103 0.000 0.856 76 R HN 0.728 nan 8.270 nan 0.000 0.436 77 Y N 0.999 121.302 120.300 0.005 0.000 2.070 77 Y HA -0.313 4.291 4.550 0.090 0.000 0.280 77 Y C 2.288 178.180 175.900 -0.014 0.000 1.148 77 Y CA 1.725 59.820 58.100 -0.008 0.000 1.125 77 Y CB -0.046 38.410 38.460 -0.007 0.000 0.975 77 Y HN -0.070 nan 8.280 nan 0.000 0.492 78 M N 0.152 119.813 119.600 0.101 0.000 2.117 78 M HA -0.182 4.352 4.480 0.090 0.000 0.262 78 M C 2.512 178.830 176.300 0.030 0.000 1.065 78 M CA 1.689 57.016 55.300 0.044 0.000 1.114 78 M CB -1.922 30.727 32.600 0.082 0.000 1.361 78 M HN 0.506 nan 8.290 nan 0.000 0.408 79 A N 0.175 122.998 122.820 0.006 0.000 1.908 79 A HA -0.197 4.177 4.320 0.090 0.000 0.218 79 A C 2.385 179.939 177.584 -0.050 0.000 1.181 79 A CA 1.859 53.897 52.037 0.000 0.000 0.627 79 A CB -0.668 18.337 19.000 0.009 0.000 0.818 79 A HN 0.408 nan 8.150 nan 0.000 0.445 80 K N -0.072 120.269 120.400 -0.098 0.000 2.026 80 K HA -0.175 4.199 4.320 0.090 0.000 0.208 80 K C 1.802 178.196 176.600 -0.344 0.000 1.048 80 K CA 1.523 57.709 56.287 -0.169 0.000 0.929 80 K CB -0.228 32.184 32.500 -0.147 0.000 0.713 80 K HN 0.326 nan 8.250 nan 0.000 0.439 81 K N -0.003 120.140 120.400 -0.429 0.000 2.160 81 K HA -0.151 4.223 4.320 0.090 0.000 0.206 81 K C 1.301 177.418 176.600 -0.806 0.000 1.047 81 K CA 1.194 57.114 56.287 -0.612 0.000 0.930 81 K CB -0.229 31.883 32.500 -0.646 0.000 0.720 81 K HN 0.450 nan 8.250 nan 0.000 0.450 82 H N -0.153 118.686 119.070 -0.385 0.000 2.469 82 H HA 0.111 4.720 4.556 0.089 0.000 0.286 82 H C -0.491 174.723 175.328 -0.189 0.000 1.106 82 H CA -0.234 55.647 56.048 -0.279 0.000 1.055 82 H CB 0.077 29.767 29.762 -0.121 0.000 1.618 82 H HN 0.276 nan 8.280 nan 0.000 0.559 83 H N 0.000 119.075 119.070 0.007 0.000 2.770 83 H HA -0.147 4.462 4.556 0.087 0.000 0.309 83 H C 0.581 175.924 175.328 0.025 0.000 1.206 83 H CA 0.792 56.843 56.048 0.004 0.000 1.147 83 H CB -2.070 27.691 29.762 -0.002 0.000 1.422 83 H HN 0.506 nan 8.280 nan 0.000 0.420 84 M N -0.164 119.476 119.600 0.067 0.000 2.589 84 M HA 0.180 4.714 4.480 0.090 0.000 0.344 84 M C 1.036 177.372 176.300 0.059 0.000 1.168 84 M CA 0.076 55.412 55.300 0.060 0.000 0.956 84 M CB 0.524 33.145 32.600 0.036 0.000 1.370 84 M HN 0.010 nan 8.290 nan 0.000 0.518 85 M N 0.382 120.029 119.600 0.079 0.000 2.412 85 M HA 0.407 4.941 4.480 0.090 0.000 0.315 85 M C 0.357 176.769 176.300 0.188 0.000 1.092 85 M CA 0.073 55.453 55.300 0.132 0.000 0.974 85 M CB 0.481 33.173 32.600 0.154 0.000 1.437 85 M HN 0.317 nan 8.290 nan 0.000 0.524 86 G N -0.616 108.263 108.800 0.131 0.000 2.742 86 G HA2 0.040 4.054 3.960 0.090 0.000 0.686 86 G HA3 0.040 4.054 3.960 0.090 0.000 0.686 86 G C 0.365 175.328 174.900 0.105 0.000 1.220 86 G CA -0.530 44.648 45.100 0.131 0.000 0.783 86 G HN 0.343 nan 8.290 nan 0.000 0.646 87 G N -0.538 108.310 108.800 0.080 0.000 2.662 87 G HA2 0.531 4.545 3.960 0.090 0.000 0.212 87 G HA3 0.531 4.545 3.960 0.090 0.000 0.212 87 G C 0.932 175.861 174.900 0.048 0.000 1.141 87 G CA 2.019 47.152 45.100 0.054 0.000 0.797 87 G HN 1.913 nan 8.290 nan 0.000 0.531 88 T N -3.621 110.975 114.554 0.070 0.000 2.887 88 T HA 0.453 4.857 4.350 0.090 0.000 0.292 88 T C 0.598 175.367 174.700 0.115 0.000 1.087 88 T CA -0.468 61.673 62.100 0.069 0.000 1.009 88 T CB 2.400 71.305 68.868 0.062 0.000 1.203 88 T HN 0.005 nan 8.240 nan 0.000 0.518 89 E N 0.236 120.498 120.200 0.103 0.000 2.118 89 E HA -0.179 4.225 4.350 0.090 0.000 0.195 89 E C 1.697 178.437 176.600 0.233 0.000 0.992 89 E CA 1.565 58.064 56.400 0.165 0.000 0.804 89 E CB -0.044 29.718 29.700 0.103 0.000 0.741 89 E HN 0.696 nan 8.360 nan 0.000 0.458 90 E N 0.811 121.111 120.200 0.166 0.000 2.047 90 E HA -0.154 4.250 4.350 0.090 0.000 0.191 90 E C 1.838 178.556 176.600 0.197 0.000 0.987 90 E CA 0.972 57.481 56.400 0.181 0.000 0.799 90 E CB -0.030 29.741 29.700 0.118 0.000 0.752 90 E HN 0.267 nan 8.360 nan 0.000 0.449 91 E N -0.424 119.864 120.200 0.147 0.000 2.077 91 E HA -0.215 4.189 4.350 0.090 0.000 0.193 91 E C 1.876 178.551 176.600 0.125 0.000 0.989 91 E CA 0.941 57.407 56.400 0.110 0.000 0.800 91 E CB -0.240 29.516 29.700 0.093 0.000 0.746 91 E HN 0.290 nan 8.360 nan 0.000 0.452 92 Y N 0.759 121.093 120.300 0.057 0.000 2.114 92 Y HA -0.360 4.236 4.550 0.076 0.000 0.282 92 Y C 2.148 178.086 175.900 0.064 0.000 1.165 92 Y CA 2.037 60.168 58.100 0.052 0.000 1.148 92 Y CB -0.733 37.762 38.460 0.060 0.000 0.972 92 Y HN 0.156 nan 8.280 nan 0.000 0.504 93 Y N 0.917 121.157 120.300 -0.100 0.000 2.128 93 Y HA -0.301 4.259 4.550 0.017 0.000 0.284 93 Y C 2.238 178.047 175.900 -0.151 0.000 1.154 93 Y CA 2.153 60.148 58.100 -0.174 0.000 1.149 93 Y CB -0.656 37.778 38.460 -0.043 0.000 0.976 93 Y HN 0.139 nan 8.280 nan 0.000 0.505 94 N N 0.203 118.649 118.700 -0.423 0.000 2.188 94 N HA -0.161 4.633 4.740 0.090 0.000 0.184 94 N C 1.950 177.265 175.510 -0.325 0.000 1.018 94 N CA 1.514 54.283 53.050 -0.468 0.000 0.858 94 N CB -0.445 37.927 38.487 -0.192 0.000 0.989 94 N HN 0.327 nan 8.380 nan 0.000 0.426 95 V N 2.306 122.091 119.914 -0.215 0.000 2.252 95 V HA -0.207 3.967 4.120 0.090 0.000 0.249 95 V C 2.311 178.269 176.094 -0.226 0.000 1.056 95 V CA 1.633 63.834 62.300 -0.164 0.000 1.022 95 V CB -0.374 31.401 31.823 -0.079 0.000 0.641 95 V HN 0.254 nan 8.190 nan 0.000 0.445 96 E N -0.060 119.942 120.200 -0.330 0.000 2.110 96 E HA -0.249 4.155 4.350 0.090 0.000 0.193 96 E C 2.187 178.625 176.600 -0.271 0.000 0.988 96 E CA 1.431 57.645 56.400 -0.309 0.000 0.804 96 E CB -0.272 29.179 29.700 -0.414 0.000 0.745 96 E HN 0.642 nan 8.360 nan 0.000 0.458 97 K N 0.693 120.854 120.400 -0.398 0.000 2.032 97 K HA -0.177 4.197 4.320 0.090 0.000 0.209 97 K C 2.172 178.634 176.600 -0.229 0.000 1.048 97 K CA 1.042 57.114 56.287 -0.359 0.000 0.927 97 K CB -0.185 31.950 32.500 -0.608 0.000 0.712 97 K HN 0.004 nan 8.250 nan 0.000 0.441 98 L N 1.445 122.533 121.223 -0.225 0.000 2.093 98 L HA -0.038 4.356 4.340 0.090 0.000 0.208 98 L C 1.938 178.728 176.870 -0.133 0.000 1.085 98 L CA 1.429 56.168 54.840 -0.168 0.000 0.755 98 L CB -0.263 41.694 42.059 -0.169 0.000 0.904 98 L HN 0.291 nan 8.230 nan 0.000 0.435 99 I N -0.928 119.567 120.570 -0.126 0.000 2.226 99 I HA -0.219 4.005 4.170 0.090 0.000 0.245 99 I C 2.452 178.524 176.117 -0.075 0.000 1.100 99 I CA 1.277 62.525 61.300 -0.087 0.000 1.374 99 I CB -1.086 36.869 38.000 -0.075 0.000 1.057 99 I HN 0.377 nan 8.210 nan 0.000 0.413 100 G N 0.120 108.866 108.800 -0.090 0.000 2.421 100 G HA2 -0.244 3.770 3.960 0.090 0.000 0.216 100 G HA3 -0.244 3.770 3.960 0.090 0.000 0.216 100 G C 1.580 176.437 174.900 -0.072 0.000 1.171 100 G CA 0.463 45.518 45.100 -0.076 0.000 0.775 100 G HN 0.408 nan 8.290 nan 0.000 0.543 101 Q N 0.160 119.910 119.800 -0.082 0.000 2.119 101 Q HA 0.066 4.460 4.340 0.090 0.000 0.201 101 Q C 2.961 178.918 176.000 -0.071 0.000 0.972 101 Q CA 1.204 56.962 55.803 -0.075 0.000 0.847 101 Q CB -0.223 28.463 28.738 -0.085 0.000 0.903 101 Q HN 0.481 nan 8.270 nan 0.000 0.433 102 A N 1.016 123.790 122.820 -0.077 0.000 1.929 102 A HA -0.161 4.213 4.320 0.090 0.000 0.216 102 A C 1.919 179.481 177.584 -0.037 0.000 1.176 102 A CA 1.010 53.005 52.037 -0.071 0.000 0.628 102 A CB -0.170 18.782 19.000 -0.080 0.000 0.816 102 A HN 0.162 nan 8.150 nan 0.000 0.444 103 E N 0.281 120.473 120.200 -0.013 0.000 2.150 103 E HA -0.167 4.237 4.350 0.090 0.000 0.193 103 E C 1.350 178.007 176.600 0.095 0.000 0.985 103 E CA 1.125 57.562 56.400 0.061 0.000 0.814 103 E CB -0.318 29.415 29.700 0.055 0.000 0.752 103 E HN 0.514 nan 8.360 nan 0.000 0.466 104 D N 0.618 121.010 120.400 -0.014 0.000 2.104 104 D HA -0.155 4.539 4.640 0.090 0.000 0.194 104 D C 1.970 178.274 176.300 0.007 0.000 0.994 104 D CA 0.537 54.520 54.000 -0.028 0.000 0.830 104 D CB -0.184 40.588 40.800 -0.047 0.000 0.959 104 D HN 0.077 nan 8.370 nan 0.000 0.452 105 L N 0.991 122.201 121.223 -0.021 0.000 2.046 105 L HA -0.139 4.255 4.340 0.090 0.000 0.208 105 L C 2.102 178.940 176.870 -0.052 0.000 1.077 105 L CA 1.755 56.571 54.840 -0.040 0.000 0.747 105 L CB -0.717 41.301 42.059 -0.069 0.000 0.896 105 L HN -0.090 nan 8.230 nan 0.000 0.432 106 E N -1.023 119.129 120.200 -0.080 0.000 2.085 106 E HA -0.278 4.126 4.350 0.090 0.000 0.194 106 E C 2.067 178.328 176.600 -0.566 0.000 0.994 106 E CA 1.775 58.017 56.400 -0.264 0.000 0.801 106 E CB -0.202 29.345 29.700 -0.255 0.000 0.743 106 E HN 0.673 nan 8.360 nan 0.000 0.453 107 H N -0.156 118.688 119.070 -0.375 0.000 2.495 107 H HA 0.043 4.653 4.556 0.090 0.000 0.287 107 H C 1.659 176.935 175.328 -0.088 0.000 1.033 107 H CA 1.269 57.178 56.048 -0.230 0.000 1.307 107 H CB 0.199 29.928 29.762 -0.055 0.000 1.401 107 H HN 0.154 nan 8.280 nan 0.000 0.555 108 E N 0.033 120.245 120.200 0.020 0.000 2.047 108 E HA -0.188 4.216 4.350 0.090 0.000 0.191 108 E C 1.960 178.563 176.600 0.005 0.000 0.987 108 E CA 0.870 57.277 56.400 0.013 0.000 0.799 108 E CB -0.661 29.038 29.700 -0.003 0.000 0.752 108 E HN 0.618 nan 8.360 nan 0.000 0.449 109 Y N 0.495 120.710 120.300 -0.142 0.000 2.274 109 Y HA -0.243 4.361 4.550 0.090 0.000 0.290 109 Y C 2.029 177.915 175.900 -0.024 0.000 1.145 109 Y CA 1.482 59.508 58.100 -0.124 0.000 1.203 109 Y CB -0.578 37.778 38.460 -0.174 0.000 0.984 109 Y HN 0.099 nan 8.280 nan 0.000 0.533 110 Y N 0.543 120.677 120.300 -0.277 0.000 2.274 110 Y HA -0.241 4.363 4.550 0.091 0.000 0.290 110 Y C 2.300 178.023 175.900 -0.295 0.000 1.145 110 Y CA 0.874 58.756 58.100 -0.364 0.000 1.203 110 Y CB -0.130 38.193 38.460 -0.229 0.000 0.984 110 Y HN 0.113 nan 8.280 nan 0.000 0.533 111 K N -0.213 120.170 120.400 -0.029 0.000 2.211 111 K HA -0.162 4.212 4.320 0.090 0.000 0.204 111 K C 1.961 178.496 176.600 -0.108 0.000 1.047 111 K CA 1.797 58.053 56.287 -0.052 0.000 0.935 111 K CB -0.311 32.173 32.500 -0.026 0.000 0.728 111 K HN 0.365 nan 8.250 nan 0.000 0.452 112 T N -1.330 113.120 114.554 -0.175 0.000 3.081 112 T HA 0.116 4.520 4.350 0.090 0.000 0.255 112 T C 0.771 175.345 174.700 -0.209 0.000 1.113 112 T CA -0.046 61.948 62.100 -0.177 0.000 1.082 112 T CB -0.082 68.677 68.868 -0.181 0.000 0.939 112 T HN -0.061 nan 8.240 nan 0.000 0.506 113 L N 1.305 122.366 121.223 -0.269 0.000 2.399 113 L HA 0.353 4.747 4.340 0.090 0.000 0.266 113 L C 0.682 177.421 176.870 -0.217 0.000 1.114 113 L CA -0.894 53.781 54.840 -0.275 0.000 0.804 113 L CB 0.502 42.346 42.059 -0.358 0.000 1.146 113 L HN 0.094 nan 8.230 nan 0.000 0.451 114 M N -0.202 119.267 119.600 -0.217 0.000 2.682 114 M HA -0.216 4.318 4.480 0.090 0.000 0.196 114 M C -0.709 175.504 176.300 -0.145 0.000 0.542 114 M CA 0.986 56.169 55.300 -0.195 0.000 0.593 114 M CB -2.187 30.287 32.600 -0.209 0.000 2.183 114 M HN 0.530 nan 8.290 nan 0.000 0.663 115 K N 0.146 120.470 120.400 -0.127 0.000 2.259 115 K HA 0.706 5.080 4.320 0.090 0.000 0.252 115 K C -2.171 174.382 176.600 -0.080 0.000 0.936 115 K CA -1.557 54.673 56.287 -0.095 0.000 0.810 115 K CB 1.324 33.770 32.500 -0.089 0.000 1.143 115 K HN -0.119 nan 8.250 nan 0.000 0.427 116 P HA 0.052 nan 4.420 nan 0.000 0.271 116 P C 0.268 177.544 177.300 -0.041 0.000 1.218 116 P CA -0.222 62.847 63.100 -0.051 0.000 0.780 116 P CB 0.974 32.647 31.700 -0.044 0.000 0.901 117 E N 3.255 123.436 120.200 -0.033 0.000 2.119 117 E HA -0.351 4.053 4.350 0.090 0.000 0.221 117 E C 1.420 178.008 176.600 -0.019 0.000 1.062 117 E CA 2.652 59.039 56.400 -0.022 0.000 0.894 117 E CB -0.702 28.990 29.700 -0.014 0.000 0.785 117 E HN 0.674 nan 8.360 nan 0.000 0.472 118 E N 0.341 120.531 120.200 -0.017 0.000 2.242 118 E HA -0.402 4.002 4.350 0.090 0.000 0.247 118 E C 2.076 178.666 176.600 -0.017 0.000 1.056 118 E CA 2.166 58.557 56.400 -0.015 0.000 0.999 118 E CB -0.961 28.729 29.700 -0.016 0.000 0.891 118 E HN 0.736 nan 8.360 nan 0.000 0.512 119 E N 1.206 121.392 120.200 -0.024 0.000 2.358 119 E HA -0.092 4.312 4.350 0.090 0.000 0.195 119 E C 2.110 178.692 176.600 -0.031 0.000 1.010 119 E CA 0.635 57.020 56.400 -0.025 0.000 0.856 119 E CB -0.054 29.629 29.700 -0.029 0.000 0.795 119 E HN 0.287 nan 8.360 nan 0.000 0.504 120 K N 0.926 121.305 120.400 -0.036 0.000 2.063 120 K HA -0.251 4.123 4.320 0.090 0.000 0.208 120 K C 2.335 178.919 176.600 -0.028 0.000 1.048 120 K CA 1.716 57.978 56.287 -0.042 0.000 0.928 120 K CB -0.057 32.417 32.500 -0.044 0.000 0.713 120 K HN 0.197 nan 8.250 nan 0.000 0.442 121 Q N 0.884 120.675 119.800 -0.016 0.000 2.119 121 Q HA -0.153 4.241 4.340 0.090 0.000 0.201 121 Q C 1.776 177.773 176.000 -0.004 0.000 0.972 121 Q CA 1.514 57.314 55.803 -0.005 0.000 0.847 121 Q CB 0.125 28.864 28.738 0.002 0.000 0.903 121 Q HN 0.287 nan 8.270 nan 0.000 0.433 122 K N 0.049 120.445 120.400 -0.008 0.000 2.057 122 K HA -0.101 4.273 4.320 0.090 0.000 0.207 122 K C 2.158 178.753 176.600 -0.008 0.000 1.049 122 K CA 1.355 57.639 56.287 -0.005 0.000 0.931 122 K CB -0.082 32.414 32.500 -0.007 0.000 0.714 122 K HN 0.216 nan 8.250 nan 0.000 0.440 123 I N 0.759 121.318 120.570 -0.018 0.000 2.252 123 I HA -0.262 3.962 4.170 0.090 0.000 0.245 123 I C 2.161 178.263 176.117 -0.025 0.000 1.102 123 I CA 1.069 62.355 61.300 -0.024 0.000 1.385 123 I CB -0.253 37.725 38.000 -0.038 0.000 1.064 123 I HN 0.116 nan 8.210 nan 0.000 0.414 124 I N 0.890 121.445 120.570 -0.026 0.000 2.118 124 I HA -0.360 3.864 4.170 0.090 0.000 0.241 124 I C 2.581 178.685 176.117 -0.022 0.000 1.070 124 I CA 1.723 63.006 61.300 -0.028 0.000 1.327 124 I CB -0.407 37.584 38.000 -0.014 0.000 1.034 124 I HN 0.191 nan 8.210 nan 0.000 0.405 125 K N 0.458 120.858 120.400 -0.001 0.000 2.063 125 K HA -0.221 4.153 4.320 0.090 0.000 0.208 125 K C 2.006 178.617 176.600 0.018 0.000 1.048 125 K CA 1.646 57.944 56.287 0.019 0.000 0.928 125 K CB -0.170 32.344 32.500 0.024 0.000 0.713 125 K HN 0.382 nan 8.250 nan 0.000 0.442 126 E N 0.765 120.969 120.200 0.007 0.000 2.038 126 E HA -0.222 4.182 4.350 0.090 0.000 0.195 126 E C 2.153 178.756 176.600 0.006 0.000 1.000 126 E CA 1.775 58.180 56.400 0.008 0.000 0.803 126 E CB -0.317 29.384 29.700 0.001 0.000 0.750 126 E HN 0.464 nan 8.360 nan 0.000 0.448 127 I N -1.162 119.399 120.570 -0.015 0.000 2.353 127 I HA -0.170 4.054 4.170 0.090 0.000 0.248 127 I C 2.142 178.231 176.117 -0.047 0.000 1.119 127 I CA 1.163 62.446 61.300 -0.028 0.000 1.417 127 I CB -0.310 37.665 38.000 -0.042 0.000 1.078 127 I HN 0.008 nan 8.210 nan 0.000 0.421 128 L N 1.170 122.344 121.223 -0.082 0.000 2.201 128 L HA -0.095 4.299 4.340 0.090 0.000 0.212 128 L C 1.763 178.722 176.870 0.149 0.000 1.105 128 L CA 1.121 55.896 54.840 -0.108 0.000 0.775 128 L CB -0.819 41.141 42.059 -0.164 0.000 0.913 128 L HN 0.358 nan 8.230 nan 0.000 0.440 129 N N -0.360 118.404 118.700 0.107 0.000 2.422 129 N HA 0.005 4.799 4.740 0.090 0.000 0.181 129 N C 1.141 176.711 175.510 0.100 0.000 1.080 129 N CA 0.842 53.965 53.050 0.121 0.000 0.893 129 N CB 0.526 39.063 38.487 0.083 0.000 0.973 129 N HN 0.301 nan 8.380 nan 0.000 0.456 130 G N -0.123 108.723 108.800 0.077 0.000 2.542 130 G HA2 0.067 4.081 3.960 0.090 0.000 0.208 130 G HA3 0.067 4.081 3.960 0.090 0.000 0.208 130 G C 1.043 175.980 174.900 0.061 0.000 1.976 130 G CA -0.038 45.098 45.100 0.060 0.000 0.722 130 G HN -0.071 nan 8.290 nan 0.000 0.798 131 K N 0.341 120.761 120.400 0.035 0.000 2.155 131 K HA 0.072 4.446 4.320 0.090 0.000 0.203 131 K C 2.590 179.204 176.600 0.023 0.000 1.052 131 K CA 0.535 56.838 56.287 0.026 0.000 0.948 131 K CB -0.179 32.327 32.500 0.011 0.000 0.728 131 K HN 0.166 nan 8.250 nan 0.000 0.448 132 V N 2.480 122.398 119.914 0.008 0.000 2.233 132 V HA -0.217 3.957 4.120 0.090 0.000 0.247 132 V C -0.857 175.282 176.094 0.075 0.000 1.050 132 V CA 2.065 64.353 62.300 -0.020 0.000 1.010 132 V CB -1.377 30.347 31.823 -0.165 0.000 0.637 132 V HN 0.218 nan 8.190 nan 0.000 0.444 133 P HA -0.107 nan 4.420 nan 0.000 0.216 133 P C 1.923 179.331 177.300 0.181 0.000 1.150 133 P CA 1.388 64.679 63.100 0.319 0.000 0.837 133 P CB -0.148 31.782 31.700 0.382 0.000 0.786 134 V N 0.207 120.192 119.914 0.119 0.000 2.287 134 V HA -0.232 3.942 4.120 0.090 0.000 0.248 134 V C 2.762 178.880 176.094 0.040 0.000 1.053 134 V CA 1.740 64.085 62.300 0.075 0.000 1.027 134 V CB -1.215 30.639 31.823 0.053 0.000 0.646 134 V HN 0.033 nan 8.190 nan 0.000 0.447 135 L N -1.114 120.116 121.223 0.010 0.000 2.109 135 L HA -0.099 4.295 4.340 0.090 0.000 0.207 135 L C 2.340 179.169 176.870 -0.069 0.000 1.086 135 L CA 1.106 55.929 54.840 -0.029 0.000 0.760 135 L CB -0.416 41.619 42.059 -0.040 0.000 0.910 135 L HN 0.289 nan 8.230 nan 0.000 0.437 136 L N -0.289 120.862 121.223 -0.120 0.000 2.083 136 L HA -0.242 4.152 4.340 0.090 0.000 0.209 136 L C 2.221 179.007 176.870 -0.139 0.000 1.083 136 L CA 1.377 56.041 54.840 -0.293 0.000 0.752 136 L CB -0.509 41.088 42.059 -0.769 0.000 0.899 136 L HN 0.293 nan 8.230 nan 0.000 0.433 137 D N 0.501 120.931 120.400 0.051 0.000 2.097 137 D HA -0.189 4.505 4.640 0.090 0.000 0.195 137 D C 2.182 178.516 176.300 0.057 0.000 0.989 137 D CA 1.260 55.346 54.000 0.144 0.000 0.827 137 D CB 0.006 40.904 40.800 0.163 0.000 0.966 137 D HN 0.221 nan 8.370 nan 0.000 0.456 138 I N 0.142 120.725 120.570 0.022 0.000 2.208 138 I HA -0.257 3.967 4.170 0.090 0.000 0.245 138 I C 2.306 178.406 176.117 -0.027 0.000 1.097 138 I CA 0.803 62.102 61.300 -0.001 0.000 1.363 138 I CB -0.166 37.829 38.000 -0.009 0.000 1.051 138 I HN 0.142 nan 8.210 nan 0.000 0.413 139 I N -0.294 120.244 120.570 -0.053 0.000 2.226 139 I HA -0.349 3.875 4.170 0.090 0.000 0.245 139 I C 2.612 178.691 176.117 -0.062 0.000 1.100 139 I CA 1.167 62.416 61.300 -0.085 0.000 1.374 139 I CB -0.377 37.547 38.000 -0.125 0.000 1.057 139 I HN 0.359 nan 8.210 nan 0.000 0.413 140 C N 0.462 119.752 119.300 -0.016 0.000 2.425 140 C HA -0.124 4.390 4.460 0.090 0.000 0.277 140 C C 2.733 177.735 174.990 0.020 0.000 1.280 140 C CA 0.664 59.699 59.018 0.028 0.000 1.744 140 C CB -0.941 26.866 27.740 0.112 0.000 1.989 140 C HN 0.478 nan 8.230 nan 0.000 0.491 141 E N 0.833 121.043 120.200 0.016 0.000 2.072 141 E HA -0.114 4.290 4.350 0.090 0.000 0.191 141 E C 2.341 178.937 176.600 -0.006 0.000 0.985 141 E CA 1.138 57.545 56.400 0.012 0.000 0.801 141 E CB -0.547 29.163 29.700 0.016 0.000 0.750 141 E HN 0.576 nan 8.360 nan 0.000 0.452 142 S N 1.235 116.917 115.700 -0.030 0.000 2.359 142 S HA -0.122 4.402 4.470 0.090 0.000 0.224 142 S C 2.180 176.750 174.600 -0.050 0.000 1.035 142 S CA 0.918 59.085 58.200 -0.055 0.000 1.018 142 S CB -0.291 62.851 63.200 -0.096 0.000 0.876 142 S HN 0.186 nan 8.310 nan 0.000 0.448 143 L N 1.217 122.409 121.223 -0.052 0.000 2.046 143 L HA -0.109 4.285 4.340 0.090 0.000 0.208 143 L C 2.578 179.449 176.870 0.002 0.000 1.077 143 L CA 1.244 56.063 54.840 -0.036 0.000 0.747 143 L CB -0.453 41.581 42.059 -0.043 0.000 0.896 143 L HN 0.266 nan 8.230 nan 0.000 0.432 144 K N 0.575 120.981 120.400 0.010 0.000 2.103 144 K HA -0.175 4.199 4.320 0.090 0.000 0.207 144 K C 1.912 178.522 176.600 0.017 0.000 1.048 144 K CA 1.371 57.670 56.287 0.020 0.000 0.930 144 K CB -0.061 32.453 32.500 0.023 0.000 0.716 144 K HN 0.297 nan 8.250 nan 0.000 0.444 145 A N 0.722 123.548 122.820 0.011 0.000 2.235 145 A HA 0.003 4.377 4.320 0.090 0.000 0.208 145 A C 0.924 178.517 177.584 0.014 0.000 1.172 145 A CA 0.334 52.380 52.037 0.014 0.000 0.786 145 A CB -0.198 18.811 19.000 0.015 0.000 0.804 145 A HN 0.289 nan 8.150 nan 0.000 0.479 146 S N -0.111 115.596 115.700 0.011 0.000 2.572 146 S HA 0.219 4.743 4.470 0.090 0.000 0.279 146 S C 1.528 176.142 174.600 0.022 0.000 1.341 146 S CA 0.395 58.605 58.200 0.016 0.000 1.043 146 S CB 0.651 63.863 63.200 0.020 0.000 0.887 146 S HN 0.649 nan 8.310 nan 0.000 0.516 147 T N 1.632 116.200 114.554 0.023 0.000 3.129 147 T HA 0.373 4.777 4.350 0.090 0.000 0.251 147 T C 0.788 175.501 174.700 0.022 0.000 1.117 147 T CA 0.244 62.358 62.100 0.023 0.000 1.034 147 T CB -0.149 68.733 68.868 0.023 0.000 0.968 147 T HN 0.660 nan 8.240 nan 0.000 0.526 148 G N 0.210 109.025 108.800 0.025 0.000 3.176 148 G HA2 0.477 4.491 3.960 0.090 0.000 0.272 148 G HA3 0.477 4.491 3.960 0.090 0.000 0.272 148 G C 0.227 175.146 174.900 0.031 0.000 1.349 148 G CA -0.781 44.334 45.100 0.025 0.000 0.953 148 G HN -0.090 nan 8.290 nan 0.000 0.559 149 K N -0.875 119.541 120.400 0.027 0.000 2.211 149 K HA 0.105 4.479 4.320 0.090 0.000 0.203 149 K C 1.134 177.762 176.600 0.046 0.000 1.050 149 K CA 0.645 56.948 56.287 0.027 0.000 0.945 149 K CB -0.322 32.184 32.500 0.010 0.000 0.732 149 K HN 0.284 nan 8.250 nan 0.000 0.451 150 L N -1.305 119.952 121.223 0.057 0.000 2.491 150 L HA 0.304 4.698 4.340 0.090 0.000 0.264 150 L C 1.784 178.740 176.870 0.142 0.000 1.053 150 L CA -0.403 54.499 54.840 0.105 0.000 0.858 150 L CB 0.263 42.357 42.059 0.058 0.000 1.519 150 L HN -0.128 nan 8.230 nan 0.000 0.508 151 A N 0.045 122.970 122.820 0.175 0.000 1.883 151 A HA -0.000 4.374 4.320 0.090 0.000 0.217 151 A C 0.669 178.260 177.584 0.011 0.000 1.186 151 A CA 1.384 53.451 52.037 0.051 0.000 0.624 151 A CB -0.278 18.720 19.000 -0.004 0.000 0.822 151 A HN 0.312 nan 8.150 nan 0.000 0.444 152 V N -1.229 118.699 119.914 0.023 0.000 2.462 152 V HA 0.607 4.781 4.120 0.090 0.000 0.288 152 V C 0.607 176.718 176.094 0.028 0.000 1.020 152 V CA -0.367 61.941 62.300 0.013 0.000 0.857 152 V CB 0.090 31.912 31.823 -0.001 0.000 1.013 152 V HN 1.422 nan 8.190 nan 0.000 0.431 153 G N 4.570 113.386 108.800 0.028 0.000 2.552 153 G HA2 -0.210 3.804 3.960 0.090 0.000 0.265 153 G HA3 -0.210 3.804 3.960 0.090 0.000 0.265 153 G C 0.113 175.029 174.900 0.028 0.000 1.234 153 G CA 0.602 45.718 45.100 0.028 0.000 0.944 153 G HN 0.597 nan 8.290 nan 0.000 0.568 154 D N 0.261 120.674 120.400 0.023 0.000 2.449 154 D HA 0.177 4.871 4.640 0.090 0.000 0.210 154 D C 1.022 177.331 176.300 0.015 0.000 1.094 154 D CA 0.383 54.393 54.000 0.018 0.000 0.846 154 D CB 0.378 41.186 40.800 0.013 0.000 1.003 154 D HN 0.219 nan 8.370 nan 0.000 0.504 155 K N 1.069 121.481 120.400 0.020 0.000 2.118 155 K HA 0.355 4.729 4.320 0.090 0.000 0.254 155 K C -0.328 176.287 176.600 0.025 0.000 0.961 155 K CA -0.711 55.589 56.287 0.020 0.000 0.876 155 K CB 2.606 35.121 32.500 0.026 0.000 1.077 155 K HN -0.237 nan 8.250 nan 0.000 0.440 156 V N 2.829 122.754 119.914 0.019 0.000 2.585 156 V HA 0.049 4.223 4.120 0.090 0.000 0.296 156 V C 0.755 176.866 176.094 0.028 0.000 1.035 156 V CA 0.176 62.486 62.300 0.018 0.000 1.084 156 V CB 0.576 32.399 31.823 -0.000 0.000 0.953 156 V HN 0.964 nan 8.190 nan 0.000 0.483 157 T N 2.025 116.598 114.554 0.031 0.000 2.907 157 T HA 0.489 4.893 4.350 0.090 0.000 0.290 157 T C 0.574 175.284 174.700 0.016 0.000 1.066 157 T CA -0.734 61.383 62.100 0.029 0.000 1.012 157 T CB 1.490 70.376 68.868 0.030 0.000 1.184 157 T HN 0.271 nan 8.240 nan 0.000 0.522 158 L N 1.274 122.502 121.223 0.009 0.000 2.187 158 L HA 0.139 4.533 4.340 0.090 0.000 0.213 158 L C 2.647 179.510 176.870 -0.012 0.000 1.100 158 L CA 2.363 57.200 54.840 -0.005 0.000 0.765 158 L CB -1.434 40.624 42.059 -0.002 0.000 0.904 158 L HN 0.927 nan 8.230 nan 0.000 0.437 159 A N -0.870 121.940 122.820 -0.018 0.000 1.933 159 A HA -0.223 4.151 4.320 0.090 0.000 0.218 159 A C 2.004 179.579 177.584 -0.015 0.000 1.175 159 A CA 1.825 53.838 52.037 -0.041 0.000 0.628 159 A CB -0.737 18.222 19.000 -0.067 0.000 0.814 159 A HN 0.546 nan 8.150 nan 0.000 0.444 160 D N 0.131 120.566 120.400 0.059 0.000 2.123 160 D HA -0.143 4.551 4.640 0.090 0.000 0.196 160 D C 1.966 178.347 176.300 0.135 0.000 0.992 160 D CA 1.438 55.557 54.000 0.198 0.000 0.833 160 D CB -0.230 40.668 40.800 0.164 0.000 0.954 160 D HN 0.512 nan 8.370 nan 0.000 0.455 161 L N 0.310 121.558 121.223 0.042 0.000 2.068 161 L HA -0.069 4.325 4.340 0.090 0.000 0.204 161 L C 2.669 179.533 176.870 -0.009 0.000 1.076 161 L CA 0.366 55.210 54.840 0.007 0.000 0.753 161 L CB -0.558 41.483 42.059 -0.030 0.000 0.910 161 L HN -0.126 nan 8.230 nan 0.000 0.439 162 V N 0.501 120.403 119.914 -0.021 0.000 2.332 162 V HA -0.302 3.872 4.120 0.090 0.000 0.248 162 V C 2.493 178.559 176.094 -0.046 0.000 1.055 162 V CA 1.842 64.122 62.300 -0.034 0.000 1.038 162 V CB -0.477 31.325 31.823 -0.035 0.000 0.651 162 V HN 0.319 nan 8.190 nan 0.000 0.450 163 L N 0.912 122.105 121.223 -0.050 0.000 2.017 163 L HA -0.142 4.252 4.340 0.090 0.000 0.208 163 L C 2.269 179.109 176.870 -0.050 0.000 1.073 163 L CA 2.336 57.126 54.840 -0.083 0.000 0.745 163 L CB -0.665 41.285 42.059 -0.182 0.000 0.894 163 L HN 0.515 nan 8.230 nan 0.000 0.432 164 I N -2.819 117.759 120.570 0.013 0.000 2.394 164 I HA -0.046 4.178 4.170 0.090 0.000 0.251 164 I C 2.303 178.380 176.117 -0.066 0.000 1.136 164 I CA 1.281 62.583 61.300 0.003 0.000 1.425 164 I CB -0.879 37.145 38.000 0.040 0.000 1.079 164 I HN 0.157 nan 8.210 nan 0.000 0.425 165 A N 1.101 123.871 122.820 -0.084 0.000 1.898 165 A HA -0.087 4.287 4.320 0.090 0.000 0.216 165 A C 2.495 179.927 177.584 -0.254 0.000 1.181 165 A CA 1.780 53.719 52.037 -0.163 0.000 0.620 165 A CB -1.050 17.877 19.000 -0.123 0.000 0.819 165 A HN 0.361 nan 8.150 nan 0.000 0.442 166 V N 0.212 120.032 119.914 -0.156 0.000 2.591 166 V HA -0.117 4.057 4.120 0.090 0.000 0.249 166 V C 2.097 178.102 176.094 -0.147 0.000 1.053 166 V CA 1.417 63.635 62.300 -0.136 0.000 1.068 166 V CB -0.460 31.311 31.823 -0.087 0.000 0.689 166 V HN 0.483 nan 8.190 nan 0.000 0.462 167 I N 0.484 120.974 120.570 -0.132 0.000 2.286 167 I HA -0.152 4.072 4.170 0.090 0.000 0.248 167 I C 2.236 178.284 176.117 -0.114 0.000 1.115 167 I CA 1.574 62.806 61.300 -0.113 0.000 1.392 167 I CB -1.415 36.526 38.000 -0.098 0.000 1.065 167 I HN 0.351 nan 8.210 nan 0.000 0.418 168 D N -0.154 120.152 120.400 -0.157 0.000 2.178 168 D HA -0.186 4.508 4.640 0.090 0.000 0.201 168 D C 2.147 178.334 176.300 -0.188 0.000 0.980 168 D CA 1.147 55.045 54.000 -0.171 0.000 0.842 168 D CB -0.233 40.434 40.800 -0.222 0.000 0.948 168 D HN 0.356 nan 8.370 nan 0.000 0.472 169 H N -0.195 118.703 119.070 -0.285 0.000 2.395 169 H HA 0.029 4.639 4.556 0.089 0.000 0.299 169 H C 2.312 177.419 175.328 -0.368 0.000 1.070 169 H CA 0.368 56.076 56.048 -0.567 0.000 1.356 169 H CB -0.269 28.816 29.762 -1.129 0.000 1.401 169 H HN 0.016 nan 8.280 nan 0.000 0.524 170 V N 0.979 120.827 119.914 -0.110 0.000 2.307 170 V HA -0.227 3.947 4.120 0.090 0.000 0.245 170 V C 2.661 178.747 176.094 -0.014 0.000 1.045 170 V CA 2.272 64.530 62.300 -0.070 0.000 1.024 170 V CB -0.878 30.893 31.823 -0.087 0.000 0.651 170 V HN 0.609 nan 8.190 nan 0.000 0.449 171 T N -2.606 111.952 114.554 0.007 0.000 2.915 171 T HA -0.194 4.210 4.350 0.090 0.000 0.269 171 T C 1.502 176.239 174.700 0.062 0.000 1.071 171 T CA 1.367 63.499 62.100 0.053 0.000 1.132 171 T CB -0.445 68.451 68.868 0.046 0.000 0.878 171 T HN 0.389 nan 8.240 nan 0.000 0.479 172 D N 1.620 122.056 120.400 0.061 0.000 2.149 172 D HA -0.017 4.677 4.640 0.090 0.000 0.198 172 D C 2.027 178.403 176.300 0.127 0.000 0.990 172 D CA 0.850 54.917 54.000 0.113 0.000 0.839 172 D CB -0.264 40.646 40.800 0.184 0.000 0.948 172 D HN 0.414 nan 8.370 nan 0.000 0.460 173 L N -0.612 120.681 121.223 0.117 0.000 2.179 173 L HA 0.000 4.394 4.340 0.090 0.000 0.208 173 L C 0.454 177.359 176.870 0.059 0.000 1.096 173 L CA 0.654 55.547 54.840 0.088 0.000 0.779 173 L CB 0.132 42.224 42.059 0.054 0.000 0.922 173 L HN -0.079 nan 8.230 nan 0.000 0.443 174 D N -0.616 119.825 120.400 0.069 0.000 2.419 174 D HA 0.051 4.745 4.640 0.090 0.000 0.219 174 D C 0.612 176.998 176.300 0.144 0.000 1.349 174 D CA -0.280 53.788 54.000 0.113 0.000 0.964 174 D CB 1.133 42.022 40.800 0.149 0.000 1.463 174 D HN 0.076 nan 8.370 nan 0.000 0.573 175 K N 2.323 122.794 120.400 0.119 0.000 2.113 175 K HA -0.127 4.247 4.320 0.090 0.000 0.208 175 K C 0.432 177.115 176.600 0.138 0.000 1.047 175 K CA 1.251 57.603 56.287 0.110 0.000 0.928 175 K CB 0.201 32.750 32.500 0.082 0.000 0.716 175 K HN 0.162 nan 8.250 nan 0.000 0.446 176 E N -0.144 120.150 120.200 0.157 0.000 2.465 176 E HA 0.030 4.434 4.350 0.090 0.000 0.195 176 E C 0.938 177.652 176.600 0.189 0.000 1.028 176 E CA -0.225 56.264 56.400 0.148 0.000 0.899 176 E CB -0.040 29.719 29.700 0.099 0.000 1.032 176 E HN 0.286 nan 8.360 nan 0.000 0.468 177 F N 1.005 121.017 119.950 0.104 0.000 2.161 177 F HA -0.167 4.413 4.527 0.089 0.000 0.300 177 F C 1.551 177.481 175.800 0.217 0.000 1.089 177 F CA 1.248 59.329 58.000 0.134 0.000 1.282 177 F CB 0.220 39.287 39.000 0.112 0.000 1.010 177 F HN -0.003 nan 8.300 nan 0.000 0.485 178 L N -0.600 120.807 121.223 0.307 0.000 2.592 178 L HA 0.099 4.493 4.340 0.090 0.000 0.227 178 L C 0.690 177.766 176.870 0.343 0.000 1.127 178 L CA 0.267 55.339 54.840 0.386 0.000 0.884 178 L CB -0.913 41.343 42.059 0.328 0.000 1.065 178 L HN -0.215 nan 8.230 nan 0.000 0.457 179 T N 0.749 115.411 114.554 0.180 0.000 2.829 179 T HA 0.330 4.734 4.350 0.090 0.000 0.293 179 T C 1.325 176.013 174.700 -0.021 0.000 0.970 179 T CA 0.872 63.019 62.100 0.078 0.000 1.168 179 T CB 0.512 69.410 68.868 0.050 0.000 0.911 179 T HN 0.558 nan 8.240 nan 0.000 0.535 180 G N 3.173 111.920 108.800 -0.088 0.000 2.179 180 G HA2 -0.232 3.782 3.960 0.090 0.000 0.260 180 G HA3 -0.232 3.782 3.960 0.090 0.000 0.260 180 G C 0.161 174.978 174.900 -0.138 0.000 0.977 180 G CA 0.336 45.366 45.100 -0.117 0.000 0.641 180 G HN 0.643 nan 8.290 nan 0.000 0.533 181 K N -1.575 118.760 120.400 -0.109 0.000 2.346 181 K HA 0.569 4.943 4.320 0.090 0.000 0.238 181 K C 0.149 176.744 176.600 -0.010 0.000 1.039 181 K CA -1.138 54.990 56.287 -0.264 0.000 0.861 181 K CB 1.184 33.282 32.500 -0.671 0.000 1.278 181 K HN 0.322 nan 8.250 nan 0.000 0.460 182 Y N -0.549 119.803 120.300 0.086 0.000 2.988 182 Y HA -0.185 4.418 4.550 0.089 0.000 0.193 182 Y C -1.619 174.405 175.900 0.206 0.000 1.388 182 Y CA -0.566 57.598 58.100 0.106 0.000 0.904 182 Y CB -1.700 36.801 38.460 0.069 0.000 1.297 182 Y HN 0.554 nan 8.280 nan 0.000 0.432 183 P HA -0.190 nan 4.420 nan 0.000 0.218 183 P C 1.021 178.442 177.300 0.202 0.000 1.148 183 P CA 1.856 65.074 63.100 0.197 0.000 0.822 183 P CB 0.345 32.091 31.700 0.077 0.000 0.784 184 E N -0.374 119.925 120.200 0.165 0.000 2.150 184 E HA -0.083 4.321 4.350 0.090 0.000 0.193 184 E C 2.154 178.832 176.600 0.130 0.000 0.985 184 E CA 0.813 57.288 56.400 0.125 0.000 0.814 184 E CB -0.748 29.004 29.700 0.086 0.000 0.752 184 E HN 0.291 nan 8.360 nan 0.000 0.466 185 I N 0.299 120.939 120.570 0.116 0.000 2.286 185 I HA -0.221 4.003 4.170 0.090 0.000 0.245 185 I C 2.129 178.266 176.117 0.034 0.000 1.104 185 I CA 0.874 62.191 61.300 0.029 0.000 1.397 185 I CB -0.231 37.723 38.000 -0.077 0.000 1.072 185 I HN 0.241 nan 8.210 nan 0.000 0.417 186 H N 0.610 119.747 119.070 0.112 0.000 2.293 186 H HA -0.200 4.410 4.556 0.090 0.000 0.300 186 H C 2.117 177.487 175.328 0.071 0.000 1.082 186 H CA 1.581 57.679 56.048 0.084 0.000 1.308 186 H CB -0.172 29.631 29.762 0.068 0.000 1.375 186 H HN 0.093 nan 8.280 nan 0.000 0.495 187 K N 0.631 121.154 120.400 0.206 0.000 2.147 187 K HA -0.148 4.226 4.320 0.090 0.000 0.205 187 K C 2.220 178.880 176.600 0.099 0.000 1.049 187 K CA 1.116 57.477 56.287 0.124 0.000 0.936 187 K CB -0.463 32.099 32.500 0.104 0.000 0.722 187 K HN 0.412 nan 8.250 nan 0.000 0.446 188 H N 0.168 119.259 119.070 0.036 0.000 2.321 188 H HA -0.100 4.510 4.556 0.090 0.000 0.300 188 H C 2.093 177.424 175.328 0.006 0.000 1.087 188 H CA 1.975 58.030 56.048 0.011 0.000 1.319 188 H CB 0.060 29.818 29.762 -0.006 0.000 1.379 188 H HN 0.192 nan 8.280 nan 0.000 0.501 189 R N 0.899 121.359 120.500 -0.067 0.000 2.096 189 R HA -0.129 4.265 4.340 0.090 0.000 0.235 189 R C 2.557 178.792 176.300 -0.108 0.000 1.127 189 R CA 1.893 57.923 56.100 -0.116 0.000 0.968 189 R CB -0.097 30.206 30.300 0.004 0.000 0.861 189 R HN 0.687 nan 8.270 nan 0.000 0.440 190 E N -0.296 119.879 120.200 -0.042 0.000 2.072 190 E HA -0.165 4.239 4.350 0.090 0.000 0.190 190 E C 1.363 177.930 176.600 -0.054 0.000 0.982 190 E CA 1.110 57.494 56.400 -0.027 0.000 0.803 190 E CB -0.301 29.406 29.700 0.012 0.000 0.755 190 E HN 0.275 nan 8.360 nan 0.000 0.453 191 N N 0.960 119.616 118.700 -0.074 0.000 2.166 191 N HA -0.126 4.668 4.740 0.090 0.000 0.186 191 N C 1.827 177.268 175.510 -0.115 0.000 1.019 191 N CA 0.900 53.904 53.050 -0.076 0.000 0.856 191 N CB -0.336 38.117 38.487 -0.057 0.000 0.993 191 N HN 0.204 nan 8.380 nan 0.000 0.426 192 L N 0.937 122.031 121.223 -0.215 0.000 2.056 192 L HA 0.026 4.420 4.340 0.090 0.000 0.207 192 L C 1.862 178.667 176.870 -0.109 0.000 1.078 192 L CA 1.315 56.030 54.840 -0.208 0.000 0.749 192 L CB -0.498 41.343 42.059 -0.363 0.000 0.901 192 L HN 0.098 nan 8.230 nan 0.000 0.433 193 L N -0.649 120.520 121.223 -0.090 0.000 2.141 193 L HA -0.128 4.266 4.340 0.090 0.000 0.209 193 L C 2.665 179.517 176.870 -0.031 0.000 1.094 193 L CA 1.059 55.872 54.840 -0.044 0.000 0.763 193 L CB -1.142 40.899 42.059 -0.030 0.000 0.908 193 L HN 0.394 nan 8.230 nan 0.000 0.437 194 A N -0.140 122.658 122.820 -0.036 0.000 1.898 194 A HA -0.158 4.216 4.320 0.090 0.000 0.216 194 A C 2.478 180.049 177.584 -0.022 0.000 1.181 194 A CA 1.968 53.991 52.037 -0.024 0.000 0.620 194 A CB -0.503 18.483 19.000 -0.022 0.000 0.819 194 A HN 0.380 nan 8.150 nan 0.000 0.442 195 S N -0.958 114.724 115.700 -0.031 0.000 2.453 195 S HA 0.039 4.563 4.470 0.090 0.000 0.231 195 S C 1.057 175.645 174.600 -0.020 0.000 1.005 195 S CA 0.980 59.166 58.200 -0.024 0.000 0.949 195 S CB -0.056 63.127 63.200 -0.029 0.000 0.774 195 S HN 0.442 nan 8.310 nan 0.000 0.510 196 S N 1.173 116.859 115.700 -0.023 0.000 2.259 196 S HA 0.395 4.919 4.470 0.090 0.000 0.181 196 S C -2.346 172.250 174.600 -0.006 0.000 1.589 196 S CA -1.659 56.532 58.200 -0.016 0.000 1.234 196 S CB 0.608 63.794 63.200 -0.023 0.000 1.119 196 S HN -0.066 nan 8.310 nan 0.000 0.458 197 P HA -0.127 nan 4.420 nan 0.000 0.217 197 P C 1.411 178.721 177.300 0.016 0.000 1.151 197 P CA 1.102 64.205 63.100 0.005 0.000 0.849 197 P CB 0.151 31.853 31.700 0.002 0.000 0.787 198 R N -1.179 119.329 120.500 0.013 0.000 2.083 198 R HA -0.132 4.262 4.340 0.090 0.000 0.237 198 R C 2.236 178.570 176.300 0.057 0.000 1.137 198 R CA 1.204 57.319 56.100 0.024 0.000 0.951 198 R CB -1.258 29.042 30.300 -0.000 0.000 0.851 198 R HN 0.158 nan 8.270 nan 0.000 0.434 199 L N 0.556 121.802 121.223 0.038 0.000 2.056 199 L HA -0.087 4.307 4.340 0.090 0.000 0.207 199 L C 2.286 179.226 176.870 0.117 0.000 1.078 199 L CA 1.888 56.775 54.840 0.078 0.000 0.749 199 L CB -0.602 41.471 42.059 0.023 0.000 0.901 199 L HN 0.161 nan 8.230 nan 0.000 0.433 200 A N -0.634 122.219 122.820 0.056 0.000 1.892 200 A HA -0.310 4.064 4.320 0.090 0.000 0.218 200 A C 2.470 180.078 177.584 0.041 0.000 1.188 200 A CA 2.230 54.289 52.037 0.037 0.000 0.631 200 A CB -0.666 18.342 19.000 0.013 0.000 0.822 200 A HN 0.486 nan 8.150 nan 0.000 0.447 201 K N -1.827 118.604 120.400 0.051 0.000 2.057 201 K HA -0.187 4.187 4.320 0.090 0.000 0.206 201 K C 1.947 178.581 176.600 0.057 0.000 1.050 201 K CA 1.586 57.898 56.287 0.041 0.000 0.935 201 K CB -0.374 32.149 32.500 0.039 0.000 0.715 201 K HN 0.586 nan 8.250 nan 0.000 0.439 202 Y N 1.507 121.800 120.300 -0.012 0.000 2.097 202 Y HA -0.257 4.347 4.550 0.091 0.000 0.282 202 Y C 1.755 177.648 175.900 -0.012 0.000 1.152 202 Y CA 1.764 59.859 58.100 -0.008 0.000 1.136 202 Y CB -0.236 38.227 38.460 0.005 0.000 0.975 202 Y HN -0.004 nan 8.280 nan 0.000 0.498 203 L N -0.669 120.505 121.223 -0.081 0.000 2.083 203 L HA -0.241 4.153 4.340 0.090 0.000 0.209 203 L C 2.587 179.363 176.870 -0.157 0.000 1.083 203 L CA 1.454 56.196 54.840 -0.163 0.000 0.752 203 L CB -0.720 41.333 42.059 -0.009 0.000 0.899 203 L HN 0.173 nan 8.230 nan 0.000 0.433 204 S N -0.430 115.214 115.700 -0.093 0.000 2.382 204 S HA -0.170 4.354 4.470 0.090 0.000 0.228 204 S C 1.413 175.951 174.600 -0.103 0.000 1.027 204 S CA 1.377 59.531 58.200 -0.076 0.000 0.991 204 S CB -0.181 62.995 63.200 -0.040 0.000 0.823 204 S HN 0.454 nan 8.310 nan 0.000 0.469 205 D N 0.819 121.134 120.400 -0.141 0.000 2.333 205 D HA 0.022 4.716 4.640 0.090 0.000 0.208 205 D C 0.804 176.997 176.300 -0.177 0.000 0.984 205 D CA 0.266 54.186 54.000 -0.133 0.000 0.873 205 D CB 0.043 40.783 40.800 -0.101 0.000 0.935 205 D HN 0.528 nan 8.370 nan 0.000 0.521 206 R N 0.267 120.598 120.500 -0.281 0.000 2.254 206 R HA 0.609 5.003 4.340 0.090 0.000 0.318 206 R C -0.116 176.084 176.300 -0.167 0.000 1.031 206 R CA -0.401 55.547 56.100 -0.253 0.000 0.905 206 R CB 0.968 31.032 30.300 -0.394 0.000 1.050 206 R HN -0.146 nan 8.270 nan 0.000 0.456 207 A N 1.821 124.575 122.820 -0.111 0.000 3.643 207 A HA 0.141 4.515 4.320 0.090 0.000 0.249 207 A C 0.224 177.759 177.584 -0.082 0.000 1.251 207 A CA -0.172 51.811 52.037 -0.090 0.000 0.759 207 A CB -1.734 17.205 19.000 -0.102 0.000 1.010 207 A HN 1.320 nan 8.150 nan 0.000 0.428 208 A N 1.491 124.274 122.820 -0.061 0.000 2.567 208 A HA 0.579 4.953 4.320 0.090 0.000 0.240 208 A C 0.956 178.512 177.584 -0.046 0.000 1.053 208 A CA 1.351 53.359 52.037 -0.048 0.000 0.755 208 A CB -0.178 18.808 19.000 -0.024 0.000 0.978 208 A HN 2.280 nan 8.150 nan 0.000 0.507 209 T N 0.300 114.819 114.554 -0.058 0.000 2.906 209 T HA 0.709 5.113 4.350 0.090 0.000 0.295 209 T C -1.983 172.706 174.700 -0.019 0.000 1.061 209 T CA -1.144 60.905 62.100 -0.084 0.000 1.000 209 T CB 1.881 70.619 68.868 -0.216 0.000 1.103 209 T HN 0.384 nan 8.240 nan 0.000 0.486 210 P HA 0.196 nan 4.420 nan 0.000 0.231 210 P C -0.013 177.493 177.300 0.344 0.000 1.168 210 P CA 0.293 63.510 63.100 0.195 0.000 0.779 210 P CB -0.167 31.687 31.700 0.258 0.000 0.844 211 F N 0.000 120.092 119.950 0.237 0.000 2.286 211 F HA 0.000 4.581 4.527 0.089 0.000 0.279 211 F CA 0.000 58.220 58.000 0.367 0.000 1.383 211 F CB 0.000 39.170 39.000 0.284 0.000 1.145 211 F HN 0.000 nan 8.300 nan 0.000 0.574