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 2hmi_1_C DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT IScSASQDIS SYLNWYQQKP EGTVKLLIYY DATA SEQUENCE TSSLHSGVPS AFSGSGSGTD YSLTISNLEP EDFATYYcQQ YSKFPWTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVAWAI DATA SEQUENCE DGSAAANGVL NSWTDQDSKD STYSMSSTLT LTADEYEAAN SYTcAATHKT DATA SEQUENCE STSPIVKSFN ANEC 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 0.000 176.320 176.300 0.033 0.000 2.045 1 D CA 0.000 54.021 54.000 0.036 0.000 0.868 1 D CB 0.000 40.822 40.800 0.037 0.000 0.688 2 I N 1.387 121.974 120.570 0.028 0.000 2.336 2 I HA 0.341 4.511 4.170 -0.000 0.000 0.292 2 I C 0.549 176.679 176.117 0.023 0.000 0.991 2 I CA -0.640 60.675 61.300 0.025 0.000 1.227 2 I CB 1.581 39.594 38.000 0.021 0.000 1.366 2 I HN 0.049 nan 8.210 nan 0.000 0.466 3 Q N 5.658 125.476 119.800 0.029 0.000 2.300 3 Q HA 0.264 4.604 4.340 -0.000 0.000 0.262 3 Q C -0.976 175.044 176.000 0.034 0.000 1.109 3 Q CA 0.205 56.029 55.803 0.034 0.000 0.905 3 Q CB 0.365 29.124 28.738 0.035 0.000 1.280 3 Q HN 0.374 nan 8.270 nan 0.000 0.426 4 M N 2.955 122.575 119.600 0.034 0.000 2.113 4 M HA 0.326 4.806 4.480 -0.000 0.000 0.352 4 M C -0.708 175.622 176.300 0.050 0.000 1.170 4 M CA -0.096 55.222 55.300 0.031 0.000 1.053 4 M CB 1.270 33.873 32.600 0.006 0.000 1.601 4 M HN 0.421 nan 8.290 nan 0.000 0.459 5 T N 3.785 118.371 114.554 0.054 0.000 2.840 5 T HA 0.401 4.751 4.350 -0.000 0.000 0.287 5 T C -0.190 174.553 174.700 0.072 0.000 0.991 5 T CA -0.619 61.518 62.100 0.061 0.000 0.964 5 T CB 1.274 70.175 68.868 0.054 0.000 0.954 5 T HN 0.462 nan 8.240 nan 0.000 0.438 6 Q N 2.617 122.462 119.800 0.074 0.000 2.465 6 Q HA 0.208 4.548 4.340 -0.000 0.000 0.237 6 Q C 1.502 177.542 176.000 0.068 0.000 1.051 6 Q CA -0.448 55.409 55.803 0.090 0.000 0.874 6 Q CB 0.958 29.753 28.738 0.096 0.000 1.207 6 Q HN 0.954 nan 8.270 nan 0.000 0.508 7 T N -1.316 113.276 114.554 0.064 0.000 2.505 7 T HA -0.213 4.137 4.350 -0.000 0.000 0.259 7 T C 1.182 175.904 174.700 0.036 0.000 1.158 7 T CA 1.716 63.843 62.100 0.045 0.000 1.190 7 T CB -1.111 67.781 68.868 0.039 0.000 0.864 7 T HN 0.626 nan 8.240 nan 0.000 0.413 8 T N 1.613 116.186 114.554 0.032 0.000 2.765 8 T HA 0.385 4.734 4.350 -0.000 0.000 0.284 8 T C 1.378 176.092 174.700 0.022 0.000 0.946 8 T CA -0.043 62.068 62.100 0.019 0.000 1.185 8 T CB 0.866 69.738 68.868 0.007 0.000 0.887 8 T HN 0.614 nan 8.240 nan 0.000 0.532 9 S N 2.895 118.606 115.700 0.019 0.000 2.325 9 S HA 0.061 4.531 4.470 -0.000 0.000 0.214 9 S C 0.879 175.490 174.600 0.019 0.000 1.031 9 S CA 0.183 58.395 58.200 0.020 0.000 0.972 9 S CB -0.368 62.846 63.200 0.023 0.000 0.908 9 S HN 1.009 nan 8.310 nan 0.000 0.453 10 S N 2.046 117.757 115.700 0.019 0.000 2.779 10 S HA 0.688 5.158 4.470 -0.000 0.000 0.293 10 S C -0.664 173.950 174.600 0.023 0.000 1.150 10 S CA -1.085 57.132 58.200 0.028 0.000 1.057 10 S CB 1.136 64.358 63.200 0.038 0.000 1.021 10 S HN 0.753 nan 8.310 nan 0.000 0.485 11 L N 1.025 122.257 121.223 0.015 0.000 2.358 11 L HA 0.980 5.320 4.340 -0.000 0.000 0.268 11 L C -0.322 176.572 176.870 0.041 0.000 1.032 11 L CA -0.627 54.220 54.840 0.011 0.000 0.805 11 L CB 1.807 43.850 42.059 -0.026 0.000 1.253 11 L HN 0.668 nan 8.230 nan 0.000 0.452 12 S N 0.657 116.396 115.700 0.066 0.000 2.500 12 S HA 0.974 5.444 4.470 -0.000 0.000 0.301 12 S C -0.401 174.254 174.600 0.092 0.000 1.092 12 S CA -0.153 58.127 58.200 0.133 0.000 1.030 12 S CB 1.526 64.861 63.200 0.224 0.000 1.031 12 S HN 1.258 nan 8.310 nan 0.000 0.483 13 A N 2.052 124.936 122.820 0.107 0.000 2.533 13 A HA 0.965 5.285 4.320 -0.000 0.000 0.293 13 A C -0.567 177.146 177.584 0.214 0.000 1.228 13 A CA -0.852 51.232 52.037 0.078 0.000 0.689 13 A CB 1.167 20.137 19.000 -0.050 0.000 1.303 13 A HN 0.849 nan 8.150 nan 0.000 0.444 14 S N -1.128 114.684 115.700 0.186 0.000 2.704 14 S HA 0.643 5.112 4.470 -0.000 0.000 0.296 14 S C -0.706 174.039 174.600 0.243 0.000 1.138 14 S CA -0.653 57.694 58.200 0.246 0.000 0.875 14 S CB 1.050 64.320 63.200 0.117 0.000 1.151 14 S HN 0.636 nan 8.310 nan 0.000 0.500 15 L N 1.946 123.286 121.223 0.195 0.000 2.559 15 L HA 0.300 4.640 4.340 -0.000 0.000 0.282 15 L C 1.597 178.516 176.870 0.082 0.000 1.232 15 L CA 1.202 56.126 54.840 0.141 0.000 0.885 15 L CB -0.417 41.676 42.059 0.056 0.000 1.131 15 L HN 1.128 nan 8.230 nan 0.000 0.498 16 G N 1.729 110.567 108.800 0.063 0.000 2.284 16 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.247 16 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.247 16 G C 0.212 175.118 174.900 0.010 0.000 1.012 16 G CA 0.202 45.316 45.100 0.024 0.000 0.618 16 G HN 0.667 nan 8.290 nan 0.000 0.521 17 D N 0.116 120.529 120.400 0.023 0.000 2.346 17 D HA 0.468 5.108 4.640 -0.000 0.000 0.236 17 D C 0.864 177.141 176.300 -0.038 0.000 1.259 17 D CA 0.494 54.492 54.000 -0.004 0.000 0.898 17 D CB 0.294 41.097 40.800 0.005 0.000 1.178 17 D HN 0.533 nan 8.370 nan 0.000 0.457 18 R N 0.305 120.774 120.500 -0.052 0.000 2.494 18 R HA 0.627 4.967 4.340 -0.000 0.000 0.305 18 R C -1.913 174.330 176.300 -0.094 0.000 0.959 18 R CA -0.678 55.377 56.100 -0.074 0.000 0.864 18 R CB 1.072 31.335 30.300 -0.061 0.000 1.159 18 R HN 0.215 nan 8.270 nan 0.000 0.446 19 V N 2.917 122.753 119.914 -0.129 0.000 2.709 19 V HA 0.478 4.598 4.120 -0.000 0.000 0.308 19 V C -0.750 175.240 176.094 -0.173 0.000 1.062 19 V CA -0.698 61.509 62.300 -0.156 0.000 0.901 19 V CB 2.489 34.183 31.823 -0.215 0.000 1.003 19 V HN 0.891 nan 8.190 nan 0.000 0.425 20 T N 5.392 119.852 114.554 -0.155 0.000 2.841 20 T HA 0.654 5.004 4.350 -0.000 0.000 0.285 20 T C -0.484 174.118 174.700 -0.163 0.000 0.991 20 T CA -0.207 61.797 62.100 -0.161 0.000 0.966 20 T CB 1.181 69.984 68.868 -0.108 0.000 0.962 20 T HN 0.384 nan 8.240 nan 0.000 0.438 21 I N 2.828 123.265 120.570 -0.222 0.000 2.377 21 I HA 0.348 4.518 4.170 -0.000 0.000 0.293 21 I C 0.209 176.300 176.117 -0.043 0.000 0.987 21 I CA -0.725 60.478 61.300 -0.163 0.000 1.185 21 I CB 1.659 39.505 38.000 -0.257 0.000 1.341 21 I HN 0.585 nan 8.210 nan 0.000 0.455 22 S N 4.982 120.711 115.700 0.049 0.000 2.422 22 S HA 0.354 4.824 4.470 -0.000 0.000 0.308 22 S C -0.584 174.140 174.600 0.205 0.000 1.097 22 S CA -0.720 57.548 58.200 0.114 0.000 1.099 22 S CB 1.291 64.527 63.200 0.061 0.000 0.976 22 S HN 0.690 nan 8.310 nan 0.000 0.471 23 c N 3.517 122.299 118.600 0.304 0.000 2.345 23 c HA 0.782 5.352 4.570 -0.000 0.000 0.323 23 c C 0.227 174.448 174.090 0.219 0.000 1.276 23 c CA -0.231 56.264 56.329 0.276 0.000 1.543 23 c CB 0.451 43.157 42.510 0.327 0.000 2.211 23 c HN 0.883 nan 8.230 nan 0.000 0.493 24 S N 3.446 119.233 115.700 0.144 0.000 2.503 24 S HA 0.856 5.326 4.470 -0.000 0.000 0.301 24 S C 0.039 174.702 174.600 0.105 0.000 1.087 24 S CA -0.012 58.263 58.200 0.125 0.000 1.042 24 S CB 1.422 64.671 63.200 0.081 0.000 1.043 24 S HN 1.206 nan 8.310 nan 0.000 0.489 25 A N 2.548 125.439 122.820 0.120 0.000 2.420 25 A HA 0.763 5.083 4.320 -0.000 0.000 0.291 25 A C 0.680 178.302 177.584 0.064 0.000 1.228 25 A CA -0.433 51.656 52.037 0.086 0.000 0.933 25 A CB 0.431 19.500 19.000 0.114 0.000 1.428 25 A HN 0.758 nan 8.150 nan 0.000 0.493 26 S N -0.686 115.045 115.700 0.051 0.000 2.540 26 S HA 0.214 4.684 4.470 -0.000 0.000 0.222 26 S C -0.290 174.334 174.600 0.040 0.000 1.008 26 S CA 0.225 58.449 58.200 0.041 0.000 0.939 26 S CB -0.032 63.189 63.200 0.035 0.000 0.865 26 S HN 0.673 nan 8.310 nan 0.000 0.499 27 Q N 0.382 120.211 119.800 0.048 0.000 2.574 27 Q HA 0.192 4.532 4.340 -0.000 0.000 0.265 27 Q C -1.953 174.080 176.000 0.054 0.000 0.975 27 Q CA -0.801 55.028 55.803 0.043 0.000 0.923 27 Q CB 0.420 29.179 28.738 0.035 0.000 1.518 27 Q HN 0.008 nan 8.270 nan 0.000 0.401 28 D N 3.575 124.002 120.400 0.045 0.000 3.167 28 D HA -0.108 4.532 4.640 -0.000 0.000 0.232 28 D C 0.665 176.987 176.300 0.037 0.000 1.231 28 D CA 0.747 54.775 54.000 0.047 0.000 0.845 28 D CB 0.501 41.310 40.800 0.015 0.000 1.157 28 D HN 0.648 nan 8.370 nan 0.000 0.576 29 I N 0.515 121.121 120.570 0.059 0.000 3.875 29 I HA 0.006 4.176 4.170 -0.000 0.000 0.329 29 I C 0.569 176.559 176.117 -0.212 0.000 1.295 29 I CA -0.261 61.023 61.300 -0.026 0.000 1.129 29 I CB -0.329 37.641 38.000 -0.050 0.000 1.008 29 I HN 0.324 nan 8.210 nan 0.000 0.413 30 S N 0.166 115.769 115.700 -0.163 0.000 3.549 30 S HA -0.282 4.188 4.470 -0.000 0.000 0.366 30 S C 0.652 174.984 174.600 -0.447 0.000 1.012 30 S CA 0.531 58.538 58.200 -0.322 0.000 1.141 30 S CB -2.721 60.186 63.200 -0.489 0.000 0.910 30 S HN 0.886 nan 8.310 nan 0.000 0.471 31 S N -2.530 113.100 115.700 -0.117 0.000 3.127 31 S HA -0.226 4.244 4.470 -0.000 0.000 0.281 31 S C 0.144 174.710 174.600 -0.057 0.000 1.293 31 S CA 1.290 59.459 58.200 -0.052 0.000 1.156 31 S CB -1.705 61.540 63.200 0.075 0.000 1.389 31 S HN 0.800 nan 8.310 nan 0.000 0.672 32 Y N 1.255 121.452 120.300 -0.173 0.000 2.734 32 Y HA 0.618 5.168 4.550 -0.000 0.000 0.353 32 Y C 0.305 176.094 175.900 -0.185 0.000 1.244 32 Y CA -0.712 57.154 58.100 -0.391 0.000 1.950 32 Y CB -0.434 37.541 38.460 -0.810 0.000 2.028 32 Y HN 0.469 nan 8.280 nan 0.000 0.421 33 L N 1.661 122.891 121.223 0.012 0.000 2.422 33 L HA 0.559 4.899 4.340 -0.000 0.000 0.264 33 L C -0.895 175.866 176.870 -0.180 0.000 0.984 33 L CA -0.435 54.272 54.840 -0.221 0.000 0.819 33 L CB 1.550 43.287 42.059 -0.536 0.000 1.330 33 L HN 0.172 nan 8.230 nan 0.000 0.410 34 N N 2.176 120.617 118.700 -0.432 0.000 2.619 34 N HA 0.527 5.267 4.740 -0.000 0.000 0.294 34 N C -1.936 173.111 175.510 -0.772 0.000 1.279 34 N CA -0.281 52.499 53.050 -0.450 0.000 0.867 34 N CB 1.631 39.763 38.487 -0.592 0.000 1.329 34 N HN 0.509 nan 8.380 nan 0.000 0.557 35 W N 0.825 121.927 121.300 -0.330 0.000 2.687 35 W HA 0.367 5.027 4.660 -0.000 0.000 0.328 35 W C -1.106 175.330 176.519 -0.138 0.000 1.012 35 W CA -0.509 56.718 57.345 -0.196 0.000 1.262 35 W CB 0.667 30.098 29.460 -0.048 0.000 1.331 35 W HN 0.305 nan 8.180 nan 0.000 0.433 36 Y N 2.030 122.481 120.300 0.251 0.000 2.330 36 Y HA 0.364 4.914 4.550 -0.000 0.000 0.336 36 Y C 0.274 176.237 175.900 0.106 0.000 1.036 36 Y CA -1.821 56.356 58.100 0.128 0.000 1.125 36 Y CB 1.615 40.120 38.460 0.076 0.000 1.194 36 Y HN 0.389 nan 8.280 nan 0.000 0.469 37 Q N 2.311 122.173 119.800 0.103 0.000 2.368 37 Q HA 0.355 4.695 4.340 -0.000 0.000 0.263 37 Q C -1.062 174.899 176.000 -0.065 0.000 1.009 37 Q CA -0.821 54.877 55.803 -0.174 0.000 0.818 37 Q CB 1.573 30.028 28.738 -0.472 0.000 1.239 37 Q HN 0.669 nan 8.270 nan 0.000 0.464 38 Q N 3.326 123.141 119.800 0.025 0.000 2.368 38 Q HA 0.264 4.604 4.340 -0.000 0.000 0.256 38 Q C -1.071 174.952 176.000 0.039 0.000 0.980 38 Q CA -0.753 55.077 55.803 0.045 0.000 0.887 38 Q CB 0.966 29.776 28.738 0.119 0.000 1.221 38 Q HN 0.571 nan 8.270 nan 0.000 0.458 39 K N 4.859 125.270 120.400 0.018 0.000 2.295 39 K HA 0.179 4.499 4.320 -0.000 0.000 0.270 39 K C -1.922 174.713 176.600 0.058 0.000 1.011 39 K CA -1.527 54.786 56.287 0.043 0.000 0.953 39 K CB 0.854 33.376 32.500 0.036 0.000 0.956 39 K HN 0.354 nan 8.250 nan 0.000 0.477 40 P HA -0.220 nan 4.420 nan 0.000 0.218 40 P C -0.096 177.235 177.300 0.051 0.000 1.146 40 P CA 1.476 64.624 63.100 0.080 0.000 0.820 40 P CB 0.067 31.822 31.700 0.092 0.000 0.778 41 E N -1.755 118.468 120.200 0.039 0.000 2.478 41 E HA 0.100 4.449 4.350 -0.000 0.000 0.198 41 E C 1.481 178.086 176.600 0.009 0.000 1.046 41 E CA 0.924 57.337 56.400 0.022 0.000 0.870 41 E CB -0.730 28.981 29.700 0.019 0.000 0.818 41 E HN 0.222 nan 8.360 nan 0.000 0.527 42 G N 0.632 109.436 108.800 0.007 0.000 2.491 42 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.203 42 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.203 42 G C 0.598 175.477 174.900 -0.035 0.000 1.052 42 G CA -0.122 44.969 45.100 -0.015 0.000 0.675 42 G HN 0.516 nan 8.290 nan 0.000 0.504 43 T N 0.572 115.110 114.554 -0.027 0.000 2.902 43 T HA 0.509 4.859 4.350 -0.000 0.000 0.301 43 T C 0.123 174.792 174.700 -0.051 0.000 1.012 43 T CA 0.130 62.206 62.100 -0.041 0.000 1.151 43 T CB 2.272 71.126 68.868 -0.023 0.000 0.946 43 T HN 0.946 nan 8.240 nan 0.000 0.542 44 V N 3.139 122.999 119.914 -0.089 0.000 2.398 44 V HA 0.597 4.717 4.120 -0.000 0.000 0.286 44 V C 0.158 176.196 176.094 -0.093 0.000 1.026 44 V CA -0.870 61.364 62.300 -0.110 0.000 0.868 44 V CB 1.352 33.045 31.823 -0.217 0.000 0.982 44 V HN 0.846 nan 8.190 nan 0.000 0.443 45 K N 3.219 123.595 120.400 -0.041 0.000 2.267 45 K HA 0.683 5.003 4.320 -0.000 0.000 0.246 45 K C -1.059 175.577 176.600 0.061 0.000 0.954 45 K CA -0.791 55.498 56.287 0.004 0.000 0.824 45 K CB 1.738 34.258 32.500 0.034 0.000 1.167 45 K HN 0.524 nan 8.250 nan 0.000 0.431 46 L N 4.766 126.048 121.223 0.099 0.000 2.290 46 L HA 0.301 4.641 4.340 -0.000 0.000 0.284 46 L C -0.175 176.819 176.870 0.208 0.000 1.078 46 L CA 0.468 55.398 54.840 0.150 0.000 0.815 46 L CB 0.293 42.288 42.059 -0.105 0.000 1.162 46 L HN 0.827 nan 8.230 nan 0.000 0.435 47 L N 5.416 126.738 121.223 0.165 0.000 2.265 47 L HA 0.341 4.681 4.340 -0.000 0.000 0.195 47 L C 0.219 177.197 176.870 0.180 0.000 1.083 47 L CA 0.379 55.273 54.840 0.090 0.000 0.798 47 L CB 0.093 42.084 42.059 -0.113 0.000 0.989 47 L HN 0.675 nan 8.230 nan 0.000 0.472 48 I N -3.687 116.992 120.570 0.181 0.000 3.004 48 I HA 0.383 4.553 4.170 -0.000 0.000 0.305 48 I C -1.353 174.892 176.117 0.214 0.000 1.312 48 I CA -1.114 60.299 61.300 0.190 0.000 0.992 48 I CB 2.145 40.221 38.000 0.126 0.000 1.282 48 I HN -0.031 nan 8.210 nan 0.000 0.449 49 Y N 1.352 121.723 120.300 0.118 0.000 2.598 49 Y HA 0.660 5.210 4.550 -0.000 0.000 0.340 49 Y C 0.046 176.102 175.900 0.260 0.000 1.038 49 Y CA -1.557 56.600 58.100 0.096 0.000 1.100 49 Y CB 0.348 38.821 38.460 0.021 0.000 1.281 49 Y HN 0.703 nan 8.280 nan 0.000 0.488 50 Y N 0.983 121.460 120.300 0.296 0.000 4.409 50 Y HA -0.338 4.212 4.550 -0.000 0.000 0.228 50 Y C 1.045 177.008 175.900 0.105 0.000 1.108 50 Y CA 1.204 59.432 58.100 0.214 0.000 1.955 50 Y CB -2.227 36.352 38.460 0.198 0.000 1.615 50 Y HN 1.058 nan 8.280 nan 0.000 0.665 51 T N -3.035 111.687 114.554 0.280 0.000 4.881 51 T HA -0.283 4.066 4.350 -0.000 0.000 0.318 51 T C 0.966 175.783 174.700 0.194 0.000 1.054 51 T CA 1.857 64.115 62.100 0.264 0.000 2.138 51 T CB -1.917 67.078 68.868 0.212 0.000 2.039 51 T HN 1.056 nan 8.240 nan 0.000 0.926 52 S N -2.851 112.913 115.700 0.106 0.000 3.369 52 S HA 0.344 4.814 4.470 -0.000 0.000 0.251 52 S C 0.524 175.082 174.600 -0.070 0.000 1.093 52 S CA 0.227 58.435 58.200 0.014 0.000 0.952 52 S CB 0.455 63.634 63.200 -0.036 0.000 0.965 52 S HN 0.380 nan 8.310 nan 0.000 0.436 53 S N 2.418 118.001 115.700 -0.196 0.000 2.525 53 S HA 0.447 4.917 4.470 -0.000 0.000 0.285 53 S C -0.386 173.935 174.600 -0.464 0.000 1.283 53 S CA -0.433 57.495 58.200 -0.454 0.000 1.072 53 S CB 0.003 62.649 63.200 -0.923 0.000 0.867 53 S HN 0.404 nan 8.310 nan 0.000 0.492 54 L N 6.781 127.895 121.223 -0.181 0.000 2.319 54 L HA 0.261 4.601 4.340 -0.000 0.000 0.280 54 L C 0.446 177.405 176.870 0.147 0.000 1.099 54 L CA 0.178 55.023 54.840 0.009 0.000 0.828 54 L CB 0.494 42.588 42.059 0.059 0.000 1.150 54 L HN 0.717 nan 8.230 nan 0.000 0.442 55 H N 3.611 122.765 119.070 0.140 0.000 2.767 55 H HA 0.052 4.608 4.556 -0.000 0.000 0.316 55 H C -0.025 175.406 175.328 0.171 0.000 1.059 55 H CA -0.372 55.825 56.048 0.248 0.000 1.461 55 H CB 0.899 30.800 29.762 0.233 0.000 1.475 55 H HN 0.758 nan 8.280 nan 0.000 0.531 56 S N 3.091 118.730 115.700 -0.102 0.000 2.885 56 S HA 0.015 4.485 4.470 -0.000 0.000 0.334 56 S C 1.244 175.670 174.600 -0.288 0.000 1.224 56 S CA 1.211 59.311 58.200 -0.167 0.000 1.080 56 S CB -0.721 62.420 63.200 -0.098 0.000 0.801 56 S HN 1.053 nan 8.310 nan 0.000 0.510 57 G N 2.936 111.675 108.800 -0.102 0.000 2.195 57 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.224 57 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.224 57 G C -0.001 174.910 174.900 0.018 0.000 0.990 57 G CA -0.085 44.981 45.100 -0.057 0.000 0.639 57 G HN 0.920 nan 8.290 nan 0.000 0.514 58 V N 2.659 122.607 119.914 0.056 0.000 2.432 58 V HA 0.473 4.593 4.120 -0.000 0.000 0.275 58 V C -1.445 174.771 176.094 0.202 0.000 1.043 58 V CA -1.481 60.927 62.300 0.180 0.000 0.925 58 V CB 1.327 33.280 31.823 0.217 0.000 0.985 58 V HN 0.144 nan 8.190 nan 0.000 0.466 59 P HA 0.094 nan 4.420 nan 0.000 0.265 59 P C 0.991 178.356 177.300 0.108 0.000 1.187 59 P CA 0.237 63.409 63.100 0.120 0.000 0.766 59 P CB 0.535 32.268 31.700 0.055 0.000 0.820 60 S N 2.810 118.539 115.700 0.050 0.000 2.381 60 S HA -0.314 4.156 4.470 -0.000 0.000 0.230 60 S C 1.989 176.592 174.600 0.006 0.000 1.052 60 S CA 1.857 60.078 58.200 0.035 0.000 1.068 60 S CB -1.101 62.105 63.200 0.009 0.000 0.918 60 S HN 0.679 nan 8.310 nan 0.000 0.448 61 A N 0.729 123.499 122.820 -0.083 0.000 2.067 61 A HA -0.160 4.159 4.320 -0.000 0.000 0.224 61 A C 0.643 178.122 177.584 -0.175 0.000 1.172 61 A CA 1.343 53.271 52.037 -0.182 0.000 0.662 61 A CB -0.828 17.983 19.000 -0.316 0.000 0.814 61 A HN 0.398 nan 8.150 nan 0.000 0.468 62 F N 1.290 121.244 119.950 0.007 0.000 2.405 62 F HA 0.348 4.875 4.527 -0.000 0.000 0.358 62 F C 0.461 176.249 175.800 -0.020 0.000 1.151 62 F CA -0.530 57.470 58.000 -0.000 0.000 1.161 62 F CB 0.479 39.509 39.000 0.051 0.000 1.245 62 F HN -0.037 nan 8.300 nan 0.000 0.545 63 S N 1.471 117.246 115.700 0.126 0.000 2.509 63 S HA 0.763 5.233 4.470 -0.000 0.000 0.297 63 S C 0.319 174.922 174.600 0.005 0.000 1.118 63 S CA -0.965 57.263 58.200 0.045 0.000 1.074 63 S CB 1.751 64.954 63.200 0.005 0.000 1.038 63 S HN 0.708 nan 8.310 nan 0.000 0.498 64 G N 1.176 109.982 108.800 0.010 0.000 2.377 64 G HA2 0.590 4.550 3.960 -0.000 0.000 0.299 64 G HA3 0.590 4.550 3.960 -0.000 0.000 0.299 64 G C -0.559 174.356 174.900 0.026 0.000 1.150 64 G CA -0.585 44.526 45.100 0.019 0.000 0.847 64 G HN 0.933 nan 8.290 nan 0.000 0.501 65 S N -0.495 115.245 115.700 0.066 0.000 2.537 65 S HA 0.910 5.380 4.470 -0.000 0.000 0.271 65 S C -0.356 174.347 174.600 0.171 0.000 1.148 65 S CA -0.223 58.018 58.200 0.069 0.000 0.868 65 S CB 1.738 64.943 63.200 0.009 0.000 1.115 65 S HN 2.388 nan 8.310 nan 0.000 0.461 66 G N 0.297 109.160 108.800 0.105 0.000 2.333 66 G HA2 0.527 4.487 3.960 -0.000 0.000 0.330 66 G HA3 0.527 4.487 3.960 -0.000 0.000 0.330 66 G C -0.827 173.941 174.900 -0.219 0.000 1.465 66 G CA 0.082 45.187 45.100 0.009 0.000 0.996 66 G HN 2.190 nan 8.290 nan 0.000 0.655 67 S N -1.067 114.124 115.700 -0.849 0.000 2.636 67 S HA 0.930 5.400 4.470 -0.000 0.000 0.268 67 S C 1.279 175.431 174.600 -0.747 0.000 1.159 67 S CA 0.625 58.486 58.200 -0.565 0.000 0.815 67 S CB 1.147 64.197 63.200 -0.250 0.000 1.130 67 S HN 2.896 nan 8.310 nan 0.000 0.471 68 G N 1.303 109.948 108.800 -0.258 0.000 2.692 68 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.339 68 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.339 68 G C 0.754 175.645 174.900 -0.014 0.000 1.226 68 G CA 1.513 46.539 45.100 -0.122 0.000 0.979 68 G HN 1.936 nan 8.290 nan 0.000 0.549 69 T N 0.840 115.361 114.554 -0.056 0.000 3.231 69 T HA 0.393 4.743 4.350 -0.000 0.000 0.292 69 T C -0.672 174.068 174.700 0.065 0.000 1.001 69 T CA 0.667 62.833 62.100 0.110 0.000 0.920 69 T CB -0.175 68.734 68.868 0.068 0.000 1.140 69 T HN 0.471 nan 8.240 nan 0.000 0.525 70 D N 1.144 121.422 120.400 -0.204 0.000 2.686 70 D HA 0.353 4.993 4.640 -0.000 0.000 0.249 70 D C -1.373 174.694 176.300 -0.387 0.000 1.260 70 D CA -0.208 53.714 54.000 -0.130 0.000 0.910 70 D CB 1.660 42.398 40.800 -0.104 0.000 1.323 70 D HN 0.249 nan 8.370 nan 0.000 0.561 71 Y N 0.034 120.390 120.300 0.093 0.000 2.633 71 Y HA 0.528 5.078 4.550 -0.000 0.000 0.339 71 Y C 0.475 176.484 175.900 0.181 0.000 1.045 71 Y CA -0.717 57.467 58.100 0.140 0.000 1.098 71 Y CB 1.957 40.536 38.460 0.198 0.000 1.296 71 Y HN 0.213 nan 8.280 nan 0.000 0.494 72 S N 0.760 116.647 115.700 0.312 0.000 2.579 72 S HA 0.785 5.255 4.470 -0.000 0.000 0.272 72 S C -1.932 172.608 174.600 -0.100 0.000 1.141 72 S CA -0.840 57.425 58.200 0.108 0.000 0.843 72 S CB 2.257 65.464 63.200 0.011 0.000 1.122 72 S HN 0.685 nan 8.310 nan 0.000 0.468 73 L N 0.853 121.823 121.223 -0.422 0.000 2.409 73 L HA 0.839 5.179 4.340 -0.000 0.000 0.272 73 L C -1.292 175.340 176.870 -0.397 0.000 0.980 73 L CA 0.240 54.673 54.840 -0.678 0.000 0.826 73 L CB 2.160 43.263 42.059 -1.594 0.000 1.268 73 L HN 0.894 nan 8.230 nan 0.000 0.407 74 T N 5.637 120.054 114.554 -0.229 0.000 2.886 74 T HA 0.650 5.000 4.350 -0.000 0.000 0.292 74 T C -0.807 173.849 174.700 -0.074 0.000 1.012 74 T CA -0.199 61.809 62.100 -0.152 0.000 0.982 74 T CB 1.383 70.183 68.868 -0.113 0.000 1.018 74 T HN 0.358 nan 8.240 nan 0.000 0.451 75 I N 2.578 123.082 120.570 -0.110 0.000 2.339 75 I HA 0.276 4.446 4.170 -0.000 0.000 0.290 75 I C 1.615 177.640 176.117 -0.153 0.000 0.994 75 I CA -0.388 60.819 61.300 -0.155 0.000 1.191 75 I CB 1.578 39.459 38.000 -0.200 0.000 1.343 75 I HN 0.806 nan 8.210 nan 0.000 0.458 76 S N 5.156 120.767 115.700 -0.149 0.000 2.462 76 S HA -0.124 4.346 4.470 -0.000 0.000 0.219 76 S C 0.576 175.117 174.600 -0.099 0.000 1.048 76 S CA 1.015 59.150 58.200 -0.107 0.000 1.119 76 S CB -0.548 62.595 63.200 -0.095 0.000 1.100 76 S HN 0.710 nan 8.310 nan 0.000 0.411 77 N N 1.818 120.457 118.700 -0.102 0.000 2.564 77 N HA 0.362 5.102 4.740 -0.000 0.000 0.248 77 N C -1.051 174.419 175.510 -0.066 0.000 0.986 77 N CA -0.329 52.681 53.050 -0.068 0.000 0.921 77 N CB 1.195 39.654 38.487 -0.047 0.000 1.136 77 N HN 0.364 nan 8.380 nan 0.000 0.509 78 L N 1.609 122.804 121.223 -0.046 0.000 2.601 78 L HA -0.024 4.316 4.340 -0.000 0.000 0.277 78 L C 0.859 177.796 176.870 0.110 0.000 1.219 78 L CA 0.846 55.688 54.840 0.003 0.000 0.915 78 L CB 0.111 42.167 42.059 -0.005 0.000 1.160 78 L HN 0.397 nan 8.230 nan 0.000 0.494 79 E N 5.648 125.926 120.200 0.130 0.000 2.221 79 E HA 0.236 4.586 4.350 -0.000 0.000 0.268 79 E C -1.606 175.151 176.600 0.263 0.000 0.933 79 E CA -1.848 54.640 56.400 0.146 0.000 0.809 79 E CB 1.660 31.397 29.700 0.061 0.000 1.190 79 E HN 0.362 nan 8.360 nan 0.000 0.406 80 P HA -0.219 nan 4.420 nan 0.000 0.220 80 P C 0.297 177.673 177.300 0.127 0.000 1.142 80 P CA 1.492 64.597 63.100 0.008 0.000 0.801 80 P CB 0.396 32.063 31.700 -0.054 0.000 0.764 81 E N -0.354 119.960 120.200 0.190 0.000 2.250 81 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 81 E C 1.475 178.253 176.600 0.297 0.000 0.986 81 E CA 0.580 57.098 56.400 0.196 0.000 0.849 81 E CB -0.713 29.074 29.700 0.145 0.000 0.797 81 E HN 0.293 nan 8.360 nan 0.000 0.482 82 D N 0.218 120.843 120.400 0.376 0.000 2.363 82 D HA -0.058 4.582 4.640 -0.000 0.000 0.226 82 D C -0.458 176.099 176.300 0.428 0.000 1.020 82 D CA 0.362 54.617 54.000 0.424 0.000 0.892 82 D CB -0.087 40.911 40.800 0.329 0.000 0.900 82 D HN 0.140 nan 8.370 nan 0.000 0.531 83 F N 1.351 121.428 119.950 0.211 0.000 2.509 83 F HA 0.388 4.915 4.527 -0.000 0.000 0.350 83 F C 0.882 176.799 175.800 0.194 0.000 1.220 83 F CA -0.461 57.660 58.000 0.202 0.000 1.151 83 F CB 0.212 39.293 39.000 0.135 0.000 1.379 83 F HN -0.145 nan 8.300 nan 0.000 0.610 84 A N 1.101 124.128 122.820 0.345 0.000 3.136 84 A HA 0.804 5.124 4.320 -0.000 0.000 0.299 84 A C -0.542 177.190 177.584 0.247 0.000 1.197 84 A CA -0.560 51.613 52.037 0.226 0.000 0.640 84 A CB 0.654 19.708 19.000 0.090 0.000 1.440 84 A HN 0.281 nan 8.150 nan 0.000 0.614 85 T N -1.136 113.512 114.554 0.157 0.000 2.770 85 T HA 0.645 4.995 4.350 -0.000 0.000 0.283 85 T C -1.470 173.306 174.700 0.126 0.000 0.988 85 T CA -0.083 62.118 62.100 0.168 0.000 0.957 85 T CB 0.523 69.470 68.868 0.132 0.000 0.930 85 T HN 0.350 nan 8.240 nan 0.000 0.443 86 Y N 2.154 122.469 120.300 0.025 0.000 2.385 86 Y HA 0.425 4.975 4.550 -0.000 0.000 0.341 86 Y C -0.291 175.675 175.900 0.111 0.000 0.965 86 Y CA -1.562 56.629 58.100 0.151 0.000 1.180 86 Y CB 0.459 39.014 38.460 0.158 0.000 1.139 86 Y HN 0.630 nan 8.280 nan 0.000 0.502 87 Y N 1.864 122.371 120.300 0.345 0.000 2.313 87 Y HA 0.338 4.888 4.550 -0.000 0.000 0.332 87 Y C 0.395 176.334 175.900 0.066 0.000 1.071 87 Y CA -0.636 57.600 58.100 0.226 0.000 1.169 87 Y CB 1.031 39.583 38.460 0.153 0.000 1.192 87 Y HN 0.622 nan 8.280 nan 0.000 0.487 88 c N 5.660 124.200 118.600 -0.100 0.000 2.350 88 c HA 0.536 5.106 4.570 -0.000 0.000 0.348 88 c C -0.426 173.432 174.090 -0.388 0.000 1.260 88 c CA -0.276 55.571 56.329 -0.803 0.000 1.966 88 c CB 0.110 42.096 42.510 -0.874 0.000 2.380 88 c HN 0.880 nan 8.230 nan 0.000 0.535 89 Q N 3.801 123.237 119.800 -0.607 0.000 2.423 89 Q HA 0.462 4.802 4.340 -0.000 0.000 0.278 89 Q C -1.492 174.228 176.000 -0.466 0.000 1.097 89 Q CA -0.325 55.196 55.803 -0.470 0.000 0.809 89 Q CB 2.211 30.643 28.738 -0.510 0.000 1.391 89 Q HN 0.910 nan 8.270 nan 0.000 0.428 90 Q N 2.225 121.798 119.800 -0.378 0.000 2.458 90 Q HA 0.266 4.606 4.340 -0.000 0.000 0.282 90 Q C -1.779 174.118 176.000 -0.171 0.000 1.106 90 Q CA -0.485 55.188 55.803 -0.216 0.000 0.814 90 Q CB 1.500 30.142 28.738 -0.160 0.000 1.425 90 Q HN 0.790 nan 8.270 nan 0.000 0.437 91 Y N 0.033 120.143 120.300 -0.317 0.000 2.885 91 Y HA 0.377 4.927 4.550 -0.000 0.000 0.258 91 Y C -0.185 175.639 175.900 -0.127 0.000 0.926 91 Y CA 0.042 57.908 58.100 -0.390 0.000 1.121 91 Y CB -0.237 37.768 38.460 -0.758 0.000 1.213 91 Y HN 0.515 nan 8.280 nan 0.000 0.648 92 S N -0.278 115.432 115.700 0.017 0.000 2.338 92 S HA 0.157 4.627 4.470 -0.000 0.000 0.197 92 S C 0.602 175.284 174.600 0.138 0.000 0.990 92 S CA 0.053 58.303 58.200 0.084 0.000 0.920 92 S CB -0.082 63.190 63.200 0.121 0.000 0.903 92 S HN 0.360 nan 8.310 nan 0.000 0.542 93 K N 0.570 121.051 120.400 0.135 0.000 2.368 93 K HA 0.192 4.512 4.320 -0.000 0.000 0.282 93 K C 0.339 177.085 176.600 0.244 0.000 1.035 93 K CA -0.375 56.011 56.287 0.164 0.000 0.973 93 K CB 0.225 32.790 32.500 0.109 0.000 0.957 93 K HN 0.226 nan 8.250 nan 0.000 0.474 94 F N 5.461 125.492 119.950 0.135 0.000 2.192 94 F HA -0.079 4.448 4.527 -0.000 0.000 0.301 94 F C -1.198 174.626 175.800 0.040 0.000 1.079 94 F CA 0.356 58.435 58.000 0.132 0.000 1.303 94 F CB -0.402 38.589 39.000 -0.016 0.000 1.024 94 F HN 0.571 nan 8.300 nan 0.000 0.494 95 P HA -0.108 nan 4.420 nan 0.000 0.262 95 P C -0.963 176.323 177.300 -0.024 0.000 1.455 95 P CA 0.038 63.099 63.100 -0.066 0.000 1.217 95 P CB -0.645 31.061 31.700 0.011 0.000 1.625 96 W N 2.884 123.954 121.300 -0.384 0.000 2.347 96 W HA 0.089 4.749 4.660 -0.000 0.000 0.333 96 W C 0.550 176.826 176.519 -0.405 0.000 1.383 96 W CA 0.164 57.246 57.345 -0.439 0.000 1.283 96 W CB -0.868 28.264 29.460 -0.547 0.000 1.253 96 W HN 0.156 nan 8.180 nan 0.000 0.563 97 T N 2.719 117.144 114.554 -0.215 0.000 2.861 97 T HA 0.664 5.014 4.350 -0.000 0.000 0.287 97 T C -1.020 173.482 174.700 -0.331 0.000 1.003 97 T CA -0.804 61.182 62.100 -0.190 0.000 0.977 97 T CB 1.303 70.142 68.868 -0.049 0.000 0.996 97 T HN -0.004 nan 8.240 nan 0.000 0.448 98 F N 1.006 120.994 119.950 0.062 0.000 2.458 98 F HA 0.613 5.140 4.527 -0.000 0.000 0.336 98 F C 0.994 176.844 175.800 0.083 0.000 1.114 98 F CA -0.805 57.240 58.000 0.075 0.000 0.987 98 F CB 1.628 40.723 39.000 0.158 0.000 1.130 98 F HN 0.827 nan 8.300 nan 0.000 0.458 99 G N 1.718 110.642 108.800 0.207 0.000 2.350 99 G HA2 0.429 4.389 3.960 -0.000 0.000 0.306 99 G HA3 0.429 4.389 3.960 -0.000 0.000 0.306 99 G C 0.380 175.369 174.900 0.149 0.000 1.094 99 G CA -0.683 44.501 45.100 0.139 0.000 0.953 99 G HN 1.043 nan 8.290 nan 0.000 0.420 100 G N 1.887 110.782 108.800 0.158 0.000 2.912 100 G HA2 0.299 4.259 3.960 -0.000 0.000 0.309 100 G HA3 0.299 4.259 3.960 -0.000 0.000 0.309 100 G C 1.038 175.893 174.900 -0.075 0.000 0.286 100 G CA 0.286 45.441 45.100 0.091 0.000 1.199 100 G HN 0.968 nan 8.290 nan 0.000 0.193 101 G N 1.761 110.285 108.800 -0.461 0.000 2.794 101 G HA2 0.400 4.360 3.960 -0.000 0.000 0.249 101 G HA3 0.400 4.360 3.960 -0.000 0.000 0.249 101 G C 0.260 175.043 174.900 -0.194 0.000 1.236 101 G CA 0.223 45.001 45.100 -0.536 0.000 0.880 101 G HN 0.758 nan 8.290 nan 0.000 0.586 102 T N 1.179 115.715 114.554 -0.031 0.000 2.770 102 T HA 0.345 4.694 4.350 -0.000 0.000 0.283 102 T C 0.155 174.895 174.700 0.066 0.000 0.988 102 T CA -0.415 61.700 62.100 0.025 0.000 0.957 102 T CB 0.994 69.886 68.868 0.040 0.000 0.930 102 T HN 0.415 nan 8.240 nan 0.000 0.443 103 K N 2.244 122.675 120.400 0.052 0.000 2.350 103 K HA 0.352 4.672 4.320 -0.000 0.000 0.279 103 K C -0.469 176.181 176.600 0.083 0.000 1.027 103 K CA -0.668 55.679 56.287 0.100 0.000 0.969 103 K CB 0.541 33.099 32.500 0.096 0.000 0.954 103 K HN 0.223 nan 8.250 nan 0.000 0.474 104 L N 4.055 125.347 121.223 0.114 0.000 2.408 104 L HA 0.172 4.511 4.340 -0.000 0.000 0.257 104 L C -0.484 176.411 176.870 0.043 0.000 1.053 104 L CA -0.161 54.670 54.840 -0.016 0.000 0.922 104 L CB 0.294 42.287 42.059 -0.110 0.000 1.261 104 L HN 0.669 nan 8.230 nan 0.000 0.458 105 E N 2.906 123.211 120.200 0.176 0.000 2.280 105 E HA 0.476 4.826 4.350 -0.000 0.000 0.261 105 E C -0.577 176.394 176.600 0.619 0.000 1.088 105 E CA -0.917 55.737 56.400 0.424 0.000 0.915 105 E CB 1.495 31.424 29.700 0.382 0.000 1.141 105 E HN 0.455 nan 8.360 nan 0.000 0.433 106 I N 1.383 122.341 120.570 0.646 0.000 2.471 106 I HA 0.078 4.248 4.170 -0.000 0.000 0.286 106 I C 0.179 176.516 176.117 0.366 0.000 1.079 106 I CA -0.521 61.065 61.300 0.477 0.000 1.398 106 I CB 0.528 38.539 38.000 0.018 0.000 1.403 106 I HN 0.442 nan 8.210 nan 0.000 0.530 107 K N 7.764 128.341 120.400 0.294 0.000 2.285 107 K HA 0.285 4.605 4.320 -0.000 0.000 0.286 107 K C -0.530 176.005 176.600 -0.107 0.000 1.072 107 K CA -0.195 56.208 56.287 0.193 0.000 0.913 107 K CB 0.507 33.112 32.500 0.175 0.000 1.067 107 K HN 0.494 nan 8.250 nan 0.000 0.479 108 R N 2.850 122.985 120.500 -0.608 0.000 2.854 108 R HA 0.586 4.926 4.340 -0.000 0.000 0.271 108 R C -1.040 174.837 176.300 -0.704 0.000 0.996 108 R CA -0.806 54.891 56.100 -0.672 0.000 0.961 108 R CB 1.626 31.521 30.300 -0.674 0.000 1.182 108 R HN 0.719 nan 8.270 nan 0.000 0.479 109 A N 4.206 126.830 122.820 -0.328 0.000 2.489 109 A HA 0.084 4.404 4.320 -0.000 0.000 0.289 109 A C -0.027 177.494 177.584 -0.104 0.000 1.216 109 A CA -0.269 51.673 52.037 -0.159 0.000 0.883 109 A CB -0.534 18.421 19.000 -0.076 0.000 1.110 109 A HN 0.778 nan 8.150 nan 0.000 0.523 110 D N 1.321 121.732 120.400 0.018 0.000 2.505 110 D HA 0.219 4.859 4.640 -0.000 0.000 0.229 110 D C 0.105 176.530 176.300 0.209 0.000 1.215 110 D CA 1.038 55.204 54.000 0.276 0.000 0.880 110 D CB 0.484 41.507 40.800 0.372 0.000 1.228 110 D HN 0.825 nan 8.370 nan 0.000 0.497 111 A N -0.167 122.835 122.820 0.304 0.000 2.566 111 A HA 0.623 4.943 4.320 -0.000 0.000 0.297 111 A C -0.431 177.328 177.584 0.290 0.000 1.059 111 A CA -0.349 51.825 52.037 0.230 0.000 0.691 111 A CB 1.371 20.465 19.000 0.157 0.000 1.282 111 A HN 0.883 nan 8.150 nan 0.000 0.401 112 A N 2.362 125.311 122.820 0.214 0.000 2.448 112 A HA 0.615 4.935 4.320 -0.000 0.000 0.239 112 A C -2.257 175.388 177.584 0.102 0.000 1.080 112 A CA -0.721 51.418 52.037 0.170 0.000 0.779 112 A CB -0.500 18.565 19.000 0.110 0.000 1.026 112 A HN 0.575 nan 8.150 nan 0.000 0.499 113 P HA 0.209 nan 4.420 nan 0.000 0.287 113 P C -0.671 176.649 177.300 0.034 0.000 1.281 113 P CA -0.078 63.013 63.100 -0.016 0.000 0.781 113 P CB 0.746 32.223 31.700 -0.372 0.000 0.903 114 T N 3.047 117.662 114.554 0.101 0.000 2.978 114 T HA 0.178 4.528 4.350 -0.000 0.000 0.278 114 T C 0.565 175.321 174.700 0.094 0.000 0.945 114 T CA -0.125 62.026 62.100 0.084 0.000 1.070 114 T CB -0.508 68.415 68.868 0.092 0.000 0.948 114 T HN 0.119 nan 8.240 nan 0.000 0.617 115 V N 3.491 123.438 119.914 0.057 0.000 2.461 115 V HA 0.420 4.540 4.120 -0.000 0.000 0.275 115 V C 0.433 176.573 176.094 0.077 0.000 1.047 115 V CA -0.405 61.934 62.300 0.066 0.000 0.955 115 V CB 1.358 33.181 31.823 0.000 0.000 0.988 115 V HN 0.790 nan 8.190 nan 0.000 0.471 116 S N 5.022 120.817 115.700 0.158 0.000 2.594 116 S HA 0.618 5.088 4.470 -0.000 0.000 0.296 116 S C -0.655 174.070 174.600 0.207 0.000 1.124 116 S CA -0.397 57.873 58.200 0.116 0.000 1.011 116 S CB 1.623 64.912 63.200 0.147 0.000 1.016 116 S HN 0.704 nan 8.310 nan 0.000 0.485 117 I N 3.564 124.144 120.570 0.016 0.000 2.378 117 I HA 0.592 4.762 4.170 -0.000 0.000 0.291 117 I C -1.777 174.327 176.117 -0.021 0.000 0.992 117 I CA -0.894 60.499 61.300 0.154 0.000 1.154 117 I CB 0.499 38.601 38.000 0.170 0.000 1.315 117 I HN 0.457 nan 8.210 nan 0.000 0.448 118 F N 7.939 127.993 119.950 0.173 0.000 2.436 118 F HA 0.587 5.114 4.527 -0.000 0.000 0.340 118 F C -2.264 173.468 175.800 -0.113 0.000 1.113 118 F CA -2.676 55.349 58.000 0.041 0.000 1.022 118 F CB 1.132 40.217 39.000 0.141 0.000 1.128 118 F HN 0.297 nan 8.300 nan 0.000 0.466 119 P HA 0.304 nan 4.420 nan 0.000 0.290 119 P C -2.601 174.580 177.300 -0.199 0.000 1.276 119 P CA -1.611 61.085 63.100 -0.673 0.000 0.808 119 P CB 0.415 31.438 31.700 -1.129 0.000 0.966 120 P HA -0.026 nan 4.420 nan 0.000 0.261 120 P C 0.080 177.276 177.300 -0.174 0.000 1.173 120 P CA 0.458 63.432 63.100 -0.209 0.000 0.760 120 P CB 0.108 31.512 31.700 -0.493 0.000 0.783 121 S N 1.145 116.778 115.700 -0.112 0.000 2.601 121 S HA 0.179 4.649 4.470 -0.000 0.000 0.271 121 S C 1.397 175.951 174.600 -0.075 0.000 1.305 121 S CA 0.074 58.233 58.200 -0.068 0.000 1.022 121 S CB 0.893 64.072 63.200 -0.035 0.000 0.940 121 S HN 0.431 nan 8.310 nan 0.000 0.525 122 S N 1.204 116.881 115.700 -0.039 0.000 2.423 122 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 122 S C 1.246 175.829 174.600 -0.027 0.000 1.014 122 S CA 0.918 59.102 58.200 -0.026 0.000 0.965 122 S CB -0.814 62.386 63.200 0.001 0.000 0.785 122 S HN 0.855 nan 8.310 nan 0.000 0.495 123 E N 0.839 121.023 120.200 -0.026 0.000 2.331 123 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 123 E C 2.127 178.708 176.600 -0.031 0.000 1.008 123 E CA 1.211 57.597 56.400 -0.022 0.000 0.843 123 E CB -0.103 29.586 29.700 -0.019 0.000 0.761 123 E HN 0.804 nan 8.360 nan 0.000 0.507 124 Q N 0.129 119.900 119.800 -0.048 0.000 2.548 124 Q HA 0.025 4.365 4.340 -0.000 0.000 0.230 124 Q C 2.198 178.160 176.000 -0.064 0.000 0.899 124 Q CA -0.112 55.657 55.803 -0.057 0.000 0.936 124 Q CB 0.167 28.861 28.738 -0.073 0.000 1.114 124 Q HN 0.179 nan 8.270 nan 0.000 0.606 125 L N 1.658 122.828 121.223 -0.089 0.000 2.123 125 L HA -0.247 4.093 4.340 -0.000 0.000 0.217 125 L C 2.357 179.206 176.870 -0.035 0.000 1.081 125 L CA 2.005 56.793 54.840 -0.088 0.000 0.772 125 L CB -1.143 40.858 42.059 -0.097 0.000 0.890 125 L HN 0.420 nan 8.230 nan 0.000 0.437 126 T N -4.704 109.836 114.554 -0.023 0.000 3.139 126 T HA -0.061 4.289 4.350 -0.000 0.000 0.267 126 T C 1.248 175.943 174.700 -0.008 0.000 1.164 126 T CA 1.031 63.127 62.100 -0.007 0.000 1.075 126 T CB -0.170 68.695 68.868 -0.005 0.000 0.904 126 T HN 0.254 nan 8.240 nan 0.000 0.540 127 S N -0.085 115.604 115.700 -0.017 0.000 2.749 127 S HA 0.551 5.020 4.470 -0.000 0.000 0.246 127 S C 1.630 176.220 174.600 -0.015 0.000 1.023 127 S CA -0.256 57.935 58.200 -0.015 0.000 1.012 127 S CB 0.480 63.669 63.200 -0.020 0.000 0.942 127 S HN 0.806 nan 8.310 nan 0.000 0.531 128 G N 1.513 110.306 108.800 -0.012 0.000 2.234 128 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.260 128 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.260 128 G C 0.377 175.263 174.900 -0.024 0.000 0.987 128 G CA -0.220 44.876 45.100 -0.006 0.000 0.625 128 G HN 0.848 nan 8.290 nan 0.000 0.532 129 G N 0.170 108.943 108.800 -0.045 0.000 2.349 129 G HA2 0.689 4.649 3.960 -0.000 0.000 0.281 129 G HA3 0.689 4.649 3.960 -0.000 0.000 0.281 129 G C 0.052 174.879 174.900 -0.121 0.000 1.182 129 G CA 0.721 45.779 45.100 -0.069 0.000 0.899 129 G HN 1.569 nan 8.290 nan 0.000 0.455 130 A N 2.852 125.586 122.820 -0.144 0.000 2.709 130 A HA 0.656 4.976 4.320 -0.000 0.000 0.332 130 A C 0.260 177.712 177.584 -0.220 0.000 1.241 130 A CA -0.539 51.334 52.037 -0.273 0.000 0.782 130 A CB 0.652 19.470 19.000 -0.303 0.000 1.109 130 A HN 0.562 nan 8.150 nan 0.000 0.472 131 S N 1.004 116.590 115.700 -0.191 0.000 2.438 131 S HA 0.534 5.003 4.470 -0.000 0.000 0.293 131 S C 0.025 174.555 174.600 -0.116 0.000 1.141 131 S CA -0.473 57.638 58.200 -0.149 0.000 1.080 131 S CB 1.255 64.389 63.200 -0.110 0.000 0.978 131 S HN 0.499 nan 8.310 nan 0.000 0.479 132 V N 3.642 123.489 119.914 -0.112 0.000 2.513 132 V HA 0.697 4.817 4.120 -0.000 0.000 0.299 132 V C -0.119 176.077 176.094 0.170 0.000 1.035 132 V CA -0.741 61.603 62.300 0.073 0.000 0.889 132 V CB 1.638 33.547 31.823 0.144 0.000 0.988 132 V HN 0.628 nan 8.190 nan 0.000 0.440 133 V N 4.532 124.624 119.914 0.296 0.000 2.789 133 V HA 0.660 4.780 4.120 -0.000 0.000 0.311 133 V C -0.979 175.276 176.094 0.270 0.000 1.073 133 V CA -0.408 62.009 62.300 0.195 0.000 0.921 133 V CB 1.955 33.640 31.823 -0.229 0.000 1.009 133 V HN 1.135 nan 8.190 nan 0.000 0.426 134 c N 7.457 126.156 118.600 0.166 0.000 2.386 134 c HA 0.667 5.237 4.570 -0.000 0.000 0.318 134 c C -0.584 173.549 174.090 0.072 0.000 1.128 134 c CA -0.863 55.539 56.329 0.122 0.000 1.438 134 c CB -0.917 41.502 42.510 -0.151 0.000 1.987 134 c HN 0.730 nan 8.230 nan 0.000 0.426 135 F N 5.725 125.827 119.950 0.253 0.000 2.438 135 F HA 0.472 4.999 4.527 -0.000 0.000 0.356 135 F C 0.563 176.461 175.800 0.164 0.000 1.099 135 F CA -0.228 57.896 58.000 0.208 0.000 1.185 135 F CB 0.788 39.920 39.000 0.220 0.000 1.115 135 F HN 0.341 nan 8.300 nan 0.000 0.526 136 L N 5.299 126.723 121.223 0.335 0.000 2.313 136 L HA 0.401 4.741 4.340 -0.000 0.000 0.273 136 L C -0.444 176.663 176.870 0.394 0.000 1.028 136 L CA -0.490 54.496 54.840 0.243 0.000 0.871 136 L CB 0.251 42.354 42.059 0.073 0.000 1.242 136 L HN 0.612 nan 8.230 nan 0.000 0.434 137 N N 3.216 122.115 118.700 0.331 0.000 2.472 137 N HA 0.301 5.041 4.740 -0.000 0.000 0.289 137 N C -0.556 175.131 175.510 0.294 0.000 1.156 137 N CA -0.756 52.470 53.050 0.294 0.000 0.940 137 N CB 1.421 40.018 38.487 0.184 0.000 1.200 137 N HN 0.512 nan 8.380 nan 0.000 0.511 138 N N 0.805 119.603 118.700 0.165 0.000 2.513 138 N HA -0.223 4.517 4.740 -0.000 0.000 0.300 138 N C -1.359 174.288 175.510 0.228 0.000 1.359 138 N CA 1.072 54.180 53.050 0.097 0.000 0.673 138 N CB -0.920 37.617 38.487 0.083 0.000 0.980 138 N HN 0.486 nan 8.380 nan 0.000 0.515 139 F N 0.180 120.193 119.950 0.105 0.000 2.688 139 F HA 0.624 5.151 4.527 -0.000 0.000 0.308 139 F C -1.815 174.160 175.800 0.293 0.000 1.117 139 F CA -1.276 56.782 58.000 0.096 0.000 0.976 139 F CB 0.985 39.876 39.000 -0.181 0.000 1.291 139 F HN 0.159 nan 8.300 nan 0.000 0.439 140 Y N 4.121 124.697 120.300 0.461 0.000 2.457 140 Y HA 0.783 5.333 4.550 -0.000 0.000 0.343 140 Y C -2.946 173.245 175.900 0.484 0.000 0.994 140 Y CA -2.055 56.296 58.100 0.418 0.000 1.031 140 Y CB 2.957 41.560 38.460 0.239 0.000 1.246 140 Y HN 0.554 nan 8.280 nan 0.000 0.449 141 P HA 0.243 nan 4.420 nan 0.000 0.314 141 P C -0.222 177.069 177.300 -0.015 0.000 1.306 141 P CA -0.361 62.410 63.100 -0.550 0.000 0.782 141 P CB 1.709 32.868 31.700 -0.902 0.000 1.337 142 K N 0.098 120.272 120.400 -0.378 0.000 2.097 142 K HA -0.191 4.129 4.320 -0.000 0.000 0.214 142 K C 0.185 176.803 176.600 0.030 0.000 1.052 142 K CA 1.719 57.816 56.287 -0.318 0.000 0.932 142 K CB -1.566 30.570 32.500 -0.607 0.000 0.716 142 K HN 0.325 nan 8.250 nan 0.000 0.455 143 D N 1.075 121.444 120.400 -0.052 0.000 3.030 143 D HA -0.115 4.525 4.640 -0.000 0.000 0.281 143 D C -0.130 176.213 176.300 0.072 0.000 1.522 143 D CA 0.917 54.891 54.000 -0.043 0.000 1.219 143 D CB -0.558 40.189 40.800 -0.088 0.000 1.176 143 D HN 0.337 nan 8.370 nan 0.000 0.603 144 I N 1.767 122.325 120.570 -0.021 0.000 2.722 144 I HA 0.229 4.399 4.170 -0.000 0.000 0.295 144 I C -1.090 174.920 176.117 -0.179 0.000 1.161 144 I CA -0.885 60.374 61.300 -0.068 0.000 1.032 144 I CB 2.236 39.979 38.000 -0.429 0.000 1.244 144 I HN -0.031 nan 8.210 nan 0.000 0.421 145 N N 5.407 124.023 118.700 -0.140 0.000 2.319 145 N HA 0.668 5.407 4.740 -0.000 0.000 0.305 145 N C -1.943 173.491 175.510 -0.127 0.000 1.103 145 N CA -0.399 52.574 53.050 -0.128 0.000 0.815 145 N CB 2.341 40.779 38.487 -0.082 0.000 1.288 145 N HN 0.409 nan 8.380 nan 0.000 0.493 146 V N 1.180 121.039 119.914 -0.093 0.000 2.914 146 V HA 0.945 5.065 4.120 -0.000 0.000 0.314 146 V C -1.354 174.719 176.094 -0.034 0.000 1.084 146 V CA -0.537 61.712 62.300 -0.085 0.000 0.963 146 V CB 1.594 33.385 31.823 -0.054 0.000 1.025 146 V HN 0.956 nan 8.190 nan 0.000 0.432 147 A N 4.640 127.418 122.820 -0.069 0.000 2.414 147 A HA 0.609 4.929 4.320 -0.000 0.000 0.286 147 A C -1.652 175.922 177.584 -0.017 0.000 1.073 147 A CA -0.408 51.630 52.037 0.001 0.000 0.727 147 A CB 0.776 19.769 19.000 -0.011 0.000 1.215 147 A HN 0.906 nan 8.150 nan 0.000 0.430 148 W N 2.621 123.937 121.300 0.027 0.000 2.360 148 W HA 0.530 5.190 4.660 -0.000 0.000 0.344 148 W C 0.414 176.955 176.519 0.038 0.000 1.025 148 W CA 0.249 57.620 57.345 0.045 0.000 1.480 148 W CB 1.465 30.959 29.460 0.058 0.000 1.350 148 W HN 0.900 nan 8.180 nan 0.000 0.382 149 A N 5.938 128.887 122.820 0.216 0.000 2.323 149 A HA 0.612 4.932 4.320 -0.000 0.000 0.305 149 A C -0.355 177.288 177.584 0.098 0.000 1.275 149 A CA -0.624 51.490 52.037 0.128 0.000 0.804 149 A CB 0.190 19.218 19.000 0.047 0.000 1.152 149 A HN 0.548 nan 8.150 nan 0.000 0.487 150 I N 1.002 121.628 120.570 0.094 0.000 3.021 150 I HA 0.115 4.284 4.170 -0.000 0.000 0.303 150 I C -0.002 176.076 176.117 -0.066 0.000 1.044 150 I CA -0.884 60.402 61.300 -0.024 0.000 1.266 150 I CB 0.561 38.530 38.000 -0.052 0.000 1.447 150 I HN 0.560 nan 8.210 nan 0.000 0.593 151 D N 4.137 124.457 120.400 -0.132 0.000 3.167 151 D HA -0.039 4.601 4.640 -0.000 0.000 0.232 151 D C 0.906 177.169 176.300 -0.062 0.000 1.231 151 D CA 1.332 55.271 54.000 -0.102 0.000 0.845 151 D CB 0.133 40.858 40.800 -0.126 0.000 1.157 151 D HN 1.002 nan 8.370 nan 0.000 0.576 152 G N 2.022 110.797 108.800 -0.041 0.000 2.205 152 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.180 152 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.180 152 G C 0.601 175.496 174.900 -0.009 0.000 1.004 152 G CA 0.500 45.586 45.100 -0.024 0.000 0.670 152 G HN 1.211 nan 8.290 nan 0.000 0.496 153 S N -2.592 113.106 115.700 -0.004 0.000 3.270 153 S HA -0.050 4.420 4.470 -0.000 0.000 0.293 153 S C 1.079 175.698 174.600 0.030 0.000 1.278 153 S CA 1.605 59.812 58.200 0.012 0.000 1.038 153 S CB -2.019 61.183 63.200 0.002 0.000 1.218 153 S HN 2.470 nan 8.310 nan 0.000 0.659 154 A N 0.848 123.688 122.820 0.033 0.000 2.409 154 A HA 0.726 5.046 4.320 -0.000 0.000 0.262 154 A C 0.918 178.549 177.584 0.078 0.000 1.113 154 A CA 0.141 52.204 52.037 0.043 0.000 0.790 154 A CB 0.254 19.273 19.000 0.031 0.000 1.046 154 A HN 1.910 nan 8.150 nan 0.000 0.496 155 A N 3.454 126.323 122.820 0.082 0.000 3.026 155 A HA 0.509 4.829 4.320 -0.000 0.000 0.272 155 A C 1.062 178.701 177.584 0.092 0.000 1.782 155 A CA 0.278 52.386 52.037 0.119 0.000 1.451 155 A CB -1.431 17.632 19.000 0.104 0.000 1.081 155 A HN 2.144 nan 8.150 nan 0.000 0.611 156 A N 2.173 125.048 122.820 0.092 0.000 2.608 156 A HA -0.036 4.284 4.320 -0.000 0.000 0.246 156 A C 0.661 178.249 177.584 0.007 0.000 0.998 156 A CA 0.124 52.188 52.037 0.046 0.000 0.796 156 A CB -0.320 18.713 19.000 0.054 0.000 0.895 156 A HN 0.735 nan 8.150 nan 0.000 0.508 157 N N 1.297 120.000 118.700 0.004 0.000 2.434 157 N HA 0.360 5.100 4.740 -0.000 0.000 0.268 157 N C 0.763 176.249 175.510 -0.040 0.000 1.256 157 N CA 1.542 54.587 53.050 -0.009 0.000 0.914 157 N CB 0.481 38.968 38.487 -0.000 0.000 1.088 157 N HN 1.257 nan 8.380 nan 0.000 0.478 158 G N 1.309 110.074 108.800 -0.060 0.000 2.370 158 G HA2 -0.095 3.864 3.960 -0.000 0.000 0.225 158 G HA3 -0.095 3.864 3.960 -0.000 0.000 0.225 158 G C -0.857 173.949 174.900 -0.157 0.000 1.109 158 G CA -0.491 44.548 45.100 -0.101 0.000 0.871 158 G HN 0.393 nan 8.290 nan 0.000 0.498 159 V N 0.829 120.688 119.914 -0.090 0.000 2.304 159 V HA 0.679 4.799 4.120 -0.000 0.000 0.269 159 V C 0.114 176.206 176.094 -0.003 0.000 1.036 159 V CA -0.636 61.626 62.300 -0.065 0.000 0.840 159 V CB 1.036 32.883 31.823 0.041 0.000 1.036 159 V HN 0.264 nan 8.190 nan 0.000 0.466 160 L N 6.459 127.669 121.223 -0.021 0.000 2.325 160 L HA 0.656 4.996 4.340 -0.000 0.000 0.281 160 L C -0.133 176.779 176.870 0.070 0.000 1.004 160 L CA 0.034 54.884 54.840 0.015 0.000 0.823 160 L CB 1.723 43.766 42.059 -0.027 0.000 1.236 160 L HN 0.847 nan 8.230 nan 0.000 0.415 161 N N 1.409 120.185 118.700 0.126 0.000 2.331 161 N HA 0.712 5.452 4.740 -0.000 0.000 0.280 161 N C -1.268 174.314 175.510 0.119 0.000 1.155 161 N CA -0.715 52.462 53.050 0.212 0.000 0.822 161 N CB 2.218 40.933 38.487 0.380 0.000 1.619 161 N HN 0.365 nan 8.380 nan 0.000 0.476 162 S N -0.748 115.003 115.700 0.085 0.000 2.564 162 S HA 0.845 5.315 4.470 -0.000 0.000 0.274 162 S C -1.744 172.907 174.600 0.085 0.000 1.124 162 S CA -0.931 57.092 58.200 -0.294 0.000 0.869 162 S CB 1.201 64.242 63.200 -0.264 0.000 1.105 162 S HN 0.724 nan 8.310 nan 0.000 0.472 163 W N 0.630 121.992 121.300 0.104 0.000 2.936 163 W HA 0.718 5.378 4.660 -0.000 0.000 0.338 163 W C -0.045 176.544 176.519 0.116 0.000 1.121 163 W CA -0.715 56.709 57.345 0.132 0.000 1.209 163 W CB 0.423 29.977 29.460 0.156 0.000 1.420 163 W HN 0.836 nan 8.180 nan 0.000 0.516 164 T N -1.196 113.528 114.554 0.284 0.000 2.788 164 T HA 0.337 4.687 4.350 -0.000 0.000 0.280 164 T C -0.104 174.773 174.700 0.295 0.000 0.984 164 T CA -0.265 61.951 62.100 0.192 0.000 0.972 164 T CB 1.189 70.145 68.868 0.148 0.000 1.039 164 T HN 0.460 nan 8.240 nan 0.000 0.530 165 D N -0.192 120.344 120.400 0.226 0.000 2.398 165 D HA 0.182 4.822 4.640 -0.000 0.000 0.264 165 D C 0.166 176.620 176.300 0.256 0.000 1.263 165 D CA -0.243 53.941 54.000 0.307 0.000 1.037 165 D CB 0.262 41.171 40.800 0.181 0.000 1.101 165 D HN 0.689 nan 8.370 nan 0.000 0.551 166 Q N 0.850 120.724 119.800 0.122 0.000 2.307 166 Q HA 0.046 4.386 4.340 -0.000 0.000 0.261 166 Q C -1.065 174.811 176.000 -0.207 0.000 1.051 166 Q CA -0.493 55.045 55.803 -0.441 0.000 0.911 166 Q CB 0.519 29.067 28.738 -0.317 0.000 1.227 166 Q HN 0.250 nan 8.270 nan 0.000 0.418 167 D N 2.398 122.661 120.400 -0.229 0.000 2.368 167 D HA -0.057 4.583 4.640 -0.000 0.000 0.268 167 D C 0.375 176.602 176.300 -0.122 0.000 1.298 167 D CA 0.178 54.104 54.000 -0.123 0.000 0.938 167 D CB 0.694 41.431 40.800 -0.104 0.000 1.101 167 D HN 0.560 nan 8.370 nan 0.000 0.509 168 S N 3.193 118.842 115.700 -0.085 0.000 2.776 168 S HA -0.110 4.360 4.470 -0.000 0.000 0.242 168 S C 1.195 175.741 174.600 -0.090 0.000 0.977 168 S CA 0.266 58.412 58.200 -0.090 0.000 0.985 168 S CB 0.004 63.165 63.200 -0.065 0.000 0.782 168 S HN 0.335 nan 8.310 nan 0.000 0.542 169 K N 1.886 122.235 120.400 -0.085 0.000 2.225 169 K HA 0.109 4.429 4.320 -0.000 0.000 0.204 169 K C 1.145 177.697 176.600 -0.080 0.000 1.047 169 K CA 1.272 57.515 56.287 -0.073 0.000 0.970 169 K CB -0.468 31.999 32.500 -0.055 0.000 0.939 169 K HN 0.599 nan 8.250 nan 0.000 0.472 170 D N -0.944 119.403 120.400 -0.088 0.000 2.433 170 D HA 0.122 4.762 4.640 -0.000 0.000 0.211 170 D C -0.201 176.032 176.300 -0.111 0.000 1.114 170 D CA 0.039 53.987 54.000 -0.086 0.000 0.837 170 D CB 0.450 41.213 40.800 -0.063 0.000 0.984 170 D HN -0.084 nan 8.370 nan 0.000 0.505 171 S N -1.106 114.508 115.700 -0.143 0.000 3.270 171 S HA -0.207 4.263 4.470 -0.000 0.000 0.293 171 S C 0.719 175.217 174.600 -0.171 0.000 1.278 171 S CA 1.299 59.406 58.200 -0.155 0.000 1.038 171 S CB -2.542 60.583 63.200 -0.125 0.000 1.218 171 S HN 0.881 nan 8.310 nan 0.000 0.659 172 T N -1.402 113.018 114.554 -0.224 0.000 2.892 172 T HA 0.779 5.129 4.350 -0.000 0.000 0.280 172 T C -0.373 173.952 174.700 -0.624 0.000 1.004 172 T CA -0.540 61.430 62.100 -0.216 0.000 0.950 172 T CB 1.080 69.914 68.868 -0.057 0.000 1.309 172 T HN 0.202 nan 8.240 nan 0.000 0.592 173 Y N -0.744 119.348 120.300 -0.346 0.000 2.609 173 Y HA 0.652 5.201 4.550 -0.000 0.000 0.342 173 Y C 0.022 175.483 175.900 -0.733 0.000 1.058 173 Y CA -0.945 56.886 58.100 -0.448 0.000 1.055 173 Y CB 2.467 40.665 38.460 -0.438 0.000 1.292 173 Y HN 0.987 nan 8.280 nan 0.000 0.476 174 S N 1.759 117.396 115.700 -0.105 0.000 2.546 174 S HA 0.813 5.283 4.470 -0.000 0.000 0.274 174 S C -1.077 173.767 174.600 0.406 0.000 1.121 174 S CA -0.906 57.393 58.200 0.165 0.000 0.887 174 S CB 2.425 65.735 63.200 0.184 0.000 1.094 174 S HN 0.766 nan 8.310 nan 0.000 0.474 175 M N 1.805 121.740 119.600 0.560 0.000 2.575 175 M HA 0.734 5.214 4.480 -0.000 0.000 0.284 175 M C -1.764 174.766 176.300 0.384 0.000 1.253 175 M CA -0.315 55.301 55.300 0.526 0.000 0.861 175 M CB 2.234 35.185 32.600 0.586 0.000 1.733 175 M HN 1.003 nan 8.290 nan 0.000 0.462 176 S N 1.695 117.581 115.700 0.310 0.000 2.572 176 S HA 0.718 5.188 4.470 -0.000 0.000 0.274 176 S C -1.217 173.464 174.600 0.135 0.000 1.150 176 S CA -0.378 57.905 58.200 0.139 0.000 0.944 176 S CB 1.577 64.774 63.200 -0.004 0.000 1.071 176 S HN 0.906 nan 8.310 nan 0.000 0.479 177 S N 2.037 117.832 115.700 0.158 0.000 2.501 177 S HA 0.788 5.258 4.470 -0.000 0.000 0.301 177 S C -0.578 174.201 174.600 0.299 0.000 1.096 177 S CA -0.700 57.679 58.200 0.297 0.000 1.063 177 S CB 1.308 64.823 63.200 0.525 0.000 1.042 177 S HN 0.824 nan 8.310 nan 0.000 0.494 178 T N 3.565 118.189 114.554 0.116 0.000 2.864 178 T HA 0.387 4.737 4.350 -0.000 0.000 0.310 178 T C -0.464 174.048 174.700 -0.313 0.000 1.040 178 T CA -0.533 61.541 62.100 -0.044 0.000 0.977 178 T CB 0.722 69.540 68.868 -0.083 0.000 0.976 178 T HN 0.640 nan 8.240 nan 0.000 0.459 179 L N 3.992 124.742 121.223 -0.788 0.000 2.360 179 L HA 0.416 4.756 4.340 -0.000 0.000 0.276 179 L C 0.004 176.561 176.870 -0.523 0.000 1.121 179 L CA 0.546 54.748 54.840 -1.065 0.000 0.845 179 L CB 0.482 41.316 42.059 -2.043 0.000 1.143 179 L HN 0.608 nan 8.230 nan 0.000 0.452 180 T N 7.253 121.605 114.554 -0.338 0.000 2.853 180 T HA 0.540 4.890 4.350 -0.000 0.000 0.317 180 T C -0.243 174.377 174.700 -0.133 0.000 1.059 180 T CA -0.276 61.705 62.100 -0.198 0.000 0.954 180 T CB -0.046 68.740 68.868 -0.137 0.000 0.994 180 T HN 0.425 nan 8.240 nan 0.000 0.479 181 L N 2.838 124.000 121.223 -0.100 0.000 2.362 181 L HA 0.596 4.936 4.340 -0.000 0.000 0.271 181 L C 0.975 177.852 176.870 0.011 0.000 1.002 181 L CA -1.280 53.552 54.840 -0.013 0.000 0.818 181 L CB 2.004 44.104 42.059 0.067 0.000 1.298 181 L HN 0.552 nan 8.230 nan 0.000 0.420 182 T N -1.427 113.148 114.554 0.035 0.000 2.860 182 T HA 0.304 4.654 4.350 -0.000 0.000 0.299 182 T C 1.295 176.048 174.700 0.089 0.000 1.045 182 T CA -0.009 62.113 62.100 0.037 0.000 1.071 182 T CB 1.585 70.473 68.868 0.033 0.000 0.985 182 T HN 0.686 nan 8.240 nan 0.000 0.537 183 A N 1.564 124.426 122.820 0.071 0.000 1.927 183 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 183 A C 1.906 179.586 177.584 0.160 0.000 1.185 183 A CA 2.249 54.358 52.037 0.121 0.000 0.639 183 A CB -1.294 17.749 19.000 0.071 0.000 0.820 183 A HN 0.954 nan 8.150 nan 0.000 0.451 184 D N -0.607 119.855 120.400 0.103 0.000 2.127 184 D HA -0.176 4.464 4.640 -0.000 0.000 0.190 184 D C 2.039 178.402 176.300 0.104 0.000 1.000 184 D CA 1.595 55.647 54.000 0.086 0.000 0.839 184 D CB -0.213 40.621 40.800 0.057 0.000 0.955 184 D HN 0.389 nan 8.370 nan 0.000 0.446 185 E N -0.552 119.718 120.200 0.116 0.000 2.110 185 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 185 E C 2.017 178.735 176.600 0.197 0.000 0.988 185 E CA 0.552 57.028 56.400 0.127 0.000 0.804 185 E CB -0.412 29.361 29.700 0.121 0.000 0.745 185 E HN 0.399 nan 8.360 nan 0.000 0.458 186 Y N 1.745 122.136 120.300 0.151 0.000 2.081 186 Y HA -0.269 4.280 4.550 -0.000 0.000 0.280 186 Y C 2.157 178.188 175.900 0.218 0.000 1.163 186 Y CA 2.331 60.576 58.100 0.241 0.000 1.135 186 Y CB -0.157 38.387 38.460 0.141 0.000 0.970 186 Y HN 0.024 nan 8.280 nan 0.000 0.498 187 E N -0.134 120.140 120.200 0.123 0.000 2.047 187 E HA -0.124 4.226 4.350 -0.000 0.000 0.191 187 E C 2.395 178.979 176.600 -0.026 0.000 0.987 187 E CA 1.279 57.697 56.400 0.029 0.000 0.799 187 E CB -0.799 28.954 29.700 0.090 0.000 0.752 187 E HN 0.514 nan 8.360 nan 0.000 0.449 188 A N 1.338 124.160 122.820 0.004 0.000 1.873 188 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 188 A C 1.685 179.223 177.584 -0.076 0.000 1.193 188 A CA 1.663 53.688 52.037 -0.020 0.000 0.629 188 A CB -1.114 17.888 19.000 0.002 0.000 0.826 188 A HN 0.313 nan 8.150 nan 0.000 0.447 189 A N -1.219 121.533 122.820 -0.113 0.000 2.275 189 A HA 0.363 4.683 4.320 -0.000 0.000 0.276 189 A C 0.844 178.252 177.584 -0.293 0.000 1.232 189 A CA 0.889 52.780 52.037 -0.243 0.000 0.814 189 A CB -0.121 18.634 19.000 -0.409 0.000 1.145 189 A HN 0.656 nan 8.150 nan 0.000 0.508 190 N N -2.473 115.991 118.700 -0.393 0.000 3.419 190 N HA 0.179 4.919 4.740 -0.000 0.000 0.224 190 N C -0.157 175.126 175.510 -0.379 0.000 1.114 190 N CA 0.359 53.231 53.050 -0.297 0.000 1.144 190 N CB 0.435 38.805 38.487 -0.195 0.000 1.459 190 N HN 0.525 nan 8.380 nan 0.000 0.632 191 S N -0.500 114.947 115.700 -0.421 0.000 2.501 191 S HA 0.506 4.976 4.470 -0.000 0.000 0.301 191 S C -1.677 172.559 174.600 -0.607 0.000 1.096 191 S CA -0.547 57.401 58.200 -0.420 0.000 1.063 191 S CB 0.303 63.364 63.200 -0.231 0.000 1.042 191 S HN 0.169 nan 8.310 nan 0.000 0.494 192 Y N 1.593 121.581 120.300 -0.521 0.000 2.387 192 Y HA 0.502 5.052 4.550 -0.000 0.000 0.336 192 Y C 0.697 176.419 175.900 -0.296 0.000 1.067 192 Y CA -0.558 57.334 58.100 -0.347 0.000 1.114 192 Y CB 2.220 40.469 38.460 -0.351 0.000 1.208 192 Y HN 0.472 nan 8.280 nan 0.000 0.458 193 T N 2.162 116.725 114.554 0.015 0.000 2.881 193 T HA 0.295 4.645 4.350 -0.000 0.000 0.290 193 T C -1.392 173.193 174.700 -0.191 0.000 1.000 193 T CA -0.567 61.487 62.100 -0.078 0.000 0.978 193 T CB 1.056 69.882 68.868 -0.070 0.000 0.997 193 T HN 0.757 nan 8.240 nan 0.000 0.443 194 c N 3.811 122.242 118.600 -0.281 0.000 2.281 194 c HA 0.841 5.411 4.570 -0.000 0.000 0.325 194 c C 0.278 174.210 174.090 -0.263 0.000 1.282 194 c CA -0.376 55.677 56.329 -0.461 0.000 1.640 194 c CB -1.453 40.757 42.510 -0.500 0.000 2.288 194 c HN 0.990 nan 8.230 nan 0.000 0.507 195 A N 5.112 127.786 122.820 -0.243 0.000 2.267 195 A HA 0.769 5.089 4.320 -0.000 0.000 0.315 195 A C -0.076 177.420 177.584 -0.148 0.000 1.297 195 A CA -0.184 51.764 52.037 -0.150 0.000 0.865 195 A CB 0.520 19.460 19.000 -0.100 0.000 1.165 195 A HN 1.559 nan 8.150 nan 0.000 0.513 196 A N 3.030 125.770 122.820 -0.134 0.000 2.258 196 A HA 0.682 5.002 4.320 -0.000 0.000 0.316 196 A C 0.297 177.820 177.584 -0.101 0.000 1.279 196 A CA -0.337 51.614 52.037 -0.144 0.000 0.876 196 A CB 0.039 18.935 19.000 -0.173 0.000 1.170 196 A HN 0.966 nan 8.150 nan 0.000 0.520 197 T N 1.346 115.848 114.554 -0.087 0.000 2.758 197 T HA 0.638 4.987 4.350 -0.000 0.000 0.285 197 T C -0.465 174.245 174.700 0.016 0.000 0.981 197 T CA -0.351 61.726 62.100 -0.039 0.000 0.965 197 T CB 0.801 69.643 68.868 -0.043 0.000 0.927 197 T HN 0.735 nan 8.240 nan 0.000 0.448 198 H N 1.048 120.055 119.070 -0.105 0.000 3.008 198 H HA 0.334 4.890 4.556 -0.000 0.000 0.354 198 H C 0.029 175.333 175.328 -0.040 0.000 1.252 198 H CA -0.850 55.141 56.048 -0.094 0.000 1.117 198 H CB 2.085 31.771 29.762 -0.126 0.000 1.857 198 H HN 0.543 nan 8.280 nan 0.000 0.547 199 K N 1.119 121.295 120.400 -0.373 0.000 2.699 199 K HA -0.095 4.225 4.320 -0.000 0.000 0.197 199 K C 1.351 177.921 176.600 -0.050 0.000 1.017 199 K CA 0.936 57.101 56.287 -0.203 0.000 1.006 199 K CB -0.120 32.225 32.500 -0.259 0.000 0.819 199 K HN 0.588 nan 8.250 nan 0.000 0.493 200 T N -2.125 112.449 114.554 0.034 0.000 2.520 200 T HA -0.157 4.193 4.350 -0.000 0.000 0.258 200 T C 1.190 175.912 174.700 0.035 0.000 1.125 200 T CA 1.688 63.832 62.100 0.073 0.000 1.206 200 T CB -0.136 68.783 68.868 0.085 0.000 0.864 200 T HN 0.166 nan 8.240 nan 0.000 0.400 201 S N -0.811 114.902 115.700 0.022 0.000 2.865 201 S HA 0.365 4.834 4.470 -0.000 0.000 0.240 201 S C 0.215 174.817 174.600 0.003 0.000 0.795 201 S CA -0.036 58.171 58.200 0.012 0.000 1.073 201 S CB -0.307 62.902 63.200 0.015 0.000 1.393 201 S HN 0.730 nan 8.310 nan 0.000 0.491 202 T N 0.998 115.550 114.554 -0.003 0.000 4.331 202 T HA -0.182 4.168 4.350 -0.000 0.000 0.323 202 T C 0.158 174.853 174.700 -0.007 0.000 0.836 202 T CA 1.190 63.285 62.100 -0.009 0.000 1.985 202 T CB -2.578 66.285 68.868 -0.009 0.000 1.919 202 T HN 1.067 nan 8.240 nan 0.000 0.905 203 S N -0.005 115.694 115.700 -0.002 0.000 2.449 203 S HA 0.632 5.102 4.470 -0.000 0.000 0.310 203 S C -2.975 171.620 174.600 -0.009 0.000 1.096 203 S CA -1.778 56.419 58.200 -0.004 0.000 1.095 203 S CB 1.926 65.126 63.200 0.001 0.000 1.007 203 S HN -0.013 nan 8.310 nan 0.000 0.474 204 P HA 0.328 nan 4.420 nan 0.000 0.279 204 P C -0.667 176.614 177.300 -0.032 0.000 1.318 204 P CA -0.298 62.786 63.100 -0.028 0.000 0.819 204 P CB 0.091 31.772 31.700 -0.030 0.000 0.927 205 I N 3.878 124.425 120.570 -0.038 0.000 2.483 205 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 205 I C 0.043 176.124 176.117 -0.059 0.000 1.112 205 I CA 0.090 61.364 61.300 -0.042 0.000 1.350 205 I CB 0.195 38.167 38.000 -0.048 0.000 1.419 205 I HN 0.019 nan 8.210 nan 0.000 0.523 206 V N 7.235 127.119 119.914 -0.050 0.000 2.444 206 V HA 0.408 4.528 4.120 -0.000 0.000 0.294 206 V C -0.065 176.001 176.094 -0.047 0.000 1.022 206 V CA -0.778 61.486 62.300 -0.060 0.000 0.850 206 V CB 1.836 33.627 31.823 -0.053 0.000 0.992 206 V HN 0.604 nan 8.190 nan 0.000 0.426 207 K N 2.542 122.908 120.400 -0.056 0.000 2.397 207 K HA 0.823 5.143 4.320 -0.000 0.000 0.253 207 K C -0.852 175.742 176.600 -0.011 0.000 0.932 207 K CA -0.294 55.978 56.287 -0.024 0.000 0.795 207 K CB 2.229 34.720 32.500 -0.015 0.000 1.159 207 K HN 0.846 nan 8.250 nan 0.000 0.424 208 S N 1.611 117.330 115.700 0.031 0.000 2.720 208 S HA 0.733 5.203 4.470 -0.000 0.000 0.287 208 S C -1.381 173.322 174.600 0.173 0.000 1.168 208 S CA -0.928 57.296 58.200 0.041 0.000 0.832 208 S CB 1.061 64.234 63.200 -0.045 0.000 1.166 208 S HN 0.578 nan 8.310 nan 0.000 0.493 209 F N -0.557 119.447 119.950 0.090 0.000 2.719 209 F HA 0.766 5.293 4.527 -0.000 0.000 0.309 209 F C -1.599 174.278 175.800 0.127 0.000 1.138 209 F CA -0.841 57.218 58.000 0.098 0.000 0.943 209 F CB 1.186 40.255 39.000 0.115 0.000 1.304 209 F HN 0.602 nan 8.300 nan 0.000 0.445 210 N N 1.239 120.116 118.700 0.295 0.000 2.430 210 N HA 0.764 5.504 4.740 -0.000 0.000 0.290 210 N C -1.726 173.953 175.510 0.281 0.000 1.063 210 N CA -0.395 52.753 53.050 0.164 0.000 0.883 210 N CB 1.996 40.500 38.487 0.029 0.000 1.465 210 N HN 1.185 nan 8.380 nan 0.000 0.493 211 A N 2.962 125.969 122.820 0.310 0.000 1.897 211 A HA 0.172 4.492 4.320 -0.000 0.000 0.285 211 A C -1.193 176.532 177.584 0.235 0.000 1.261 211 A CA -0.765 51.428 52.037 0.260 0.000 0.936 211 A CB -0.542 18.634 19.000 0.292 0.000 1.240 211 A HN 0.825 nan 8.150 nan 0.000 0.434 212 N N 2.278 121.018 118.700 0.067 0.000 2.878 212 N HA 0.138 4.878 4.740 -0.000 0.000 0.282 212 N C 0.239 175.834 175.510 0.142 0.000 1.284 212 N CA -0.049 52.965 53.050 -0.060 0.000 1.053 212 N CB 0.540 38.953 38.487 -0.123 0.000 1.382 212 N HN 0.749 nan 8.380 nan 0.000 0.529 213 E N 0.874 121.243 120.200 0.282 0.000 2.283 213 E HA 0.245 4.595 4.350 -0.000 0.000 0.278 213 E C -0.278 176.501 176.600 0.299 0.000 1.027 213 E CA -0.751 55.791 56.400 0.236 0.000 0.843 213 E CB 0.868 30.670 29.700 0.170 0.000 1.062 213 E HN 0.298 nan 8.360 nan 0.000 0.401 214 C N 0.000 119.417 119.300 0.195 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.105 59.018 0.145 0.000 1.963 214 C CB 0.000 27.840 27.740 0.166 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568