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 1n0x_1_K DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScQASGYRFS NFVIHWVRQA PGQRFEWMGW DATA SEQUENCE IPYNGNKEFS AKFQDRVTFT ADTSANTAYM ELRSADTAVY YcARVGPYSM DATA SEQUENCE DVWGKGTTVI VSSASTKGPS VFPLAPSXXX XXXXXGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPKSC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.018 176.000 0.030 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 2 V N 1.897 121.812 119.914 0.002 0.000 2.493 2 V HA 0.049 4.169 4.120 -0.000 0.000 0.292 2 V C 0.197 176.299 176.094 0.014 0.000 1.016 2 V CA 0.804 63.102 62.300 -0.003 0.000 1.097 2 V CB 0.917 32.621 31.823 -0.198 0.000 0.947 2 V HN 0.478 nan 8.190 nan 0.000 0.479 3 Q N 4.201 124.051 119.800 0.084 0.000 2.340 3 Q HA 0.636 4.976 4.340 -0.000 0.000 0.276 3 Q C -2.192 173.863 176.000 0.091 0.000 1.048 3 Q CA -0.906 54.936 55.803 0.064 0.000 0.832 3 Q CB 2.156 30.924 28.738 0.049 0.000 1.373 3 Q HN 0.574 nan 8.270 nan 0.000 0.409 4 L N 3.009 124.270 121.223 0.062 0.000 2.372 4 L HA 0.522 4.862 4.340 -0.000 0.000 0.274 4 L C -1.101 175.794 176.870 0.042 0.000 0.988 4 L CA -0.492 54.380 54.840 0.053 0.000 0.833 4 L CB 2.027 44.102 42.059 0.026 0.000 1.236 4 L HN 0.449 nan 8.230 nan 0.000 0.410 5 V N 3.562 123.491 119.914 0.025 0.000 2.417 5 V HA 0.523 4.643 4.120 -0.000 0.000 0.291 5 V C -0.067 176.039 176.094 0.020 0.000 1.024 5 V CA -0.718 61.596 62.300 0.023 0.000 0.861 5 V CB 1.566 33.396 31.823 0.011 0.000 0.985 5 V HN 0.713 nan 8.190 nan 0.000 0.436 6 Q N 1.807 121.631 119.800 0.041 0.000 2.248 6 Q HA 0.555 4.895 4.340 -0.000 0.000 0.263 6 Q C 0.141 176.172 176.000 0.051 0.000 1.007 6 Q CA -0.653 55.185 55.803 0.059 0.000 0.877 6 Q CB 2.066 30.860 28.738 0.093 0.000 1.315 6 Q HN 0.878 nan 8.270 nan 0.000 0.454 7 S N -0.199 115.538 115.700 0.062 0.000 2.596 7 S HA 0.366 4.836 4.470 -0.000 0.000 0.260 7 S C 0.519 175.145 174.600 0.044 0.000 1.336 7 S CA -0.550 57.679 58.200 0.049 0.000 0.993 7 S CB 0.444 63.679 63.200 0.057 0.000 0.923 7 S HN 0.707 nan 8.310 nan 0.000 0.567 8 G N -0.323 108.496 108.800 0.030 0.000 2.616 8 G HA2 0.517 4.477 3.960 -0.000 0.000 0.268 8 G HA3 0.517 4.477 3.960 -0.000 0.000 0.268 8 G C 0.253 175.166 174.900 0.020 0.000 1.213 8 G CA -0.562 44.550 45.100 0.021 0.000 0.926 8 G HN 1.218 nan 8.290 nan 0.000 0.523 9 A N -0.179 122.648 122.820 0.012 0.000 2.547 9 A HA 0.411 4.731 4.320 -0.000 0.000 0.233 9 A C 0.439 178.027 177.584 0.007 0.000 1.067 9 A CA 0.485 52.529 52.037 0.010 0.000 0.763 9 A CB 0.123 19.119 19.000 -0.007 0.000 1.007 9 A HN 0.609 nan 8.150 nan 0.000 0.506 10 E N 0.091 120.300 120.200 0.015 0.000 2.343 10 E HA 0.573 4.923 4.350 -0.000 0.000 0.270 10 E C -1.622 174.996 176.600 0.030 0.000 0.895 10 E CA -0.740 55.669 56.400 0.015 0.000 0.767 10 E CB 2.219 31.922 29.700 0.006 0.000 1.248 10 E HN 0.321 nan 8.360 nan 0.000 0.440 11 V N 2.547 122.486 119.914 0.042 0.000 2.482 11 V HA 0.365 4.485 4.120 -0.000 0.000 0.295 11 V C -0.450 175.705 176.094 0.101 0.000 1.026 11 V CA -0.775 61.577 62.300 0.087 0.000 0.856 11 V CB 1.676 33.548 31.823 0.081 0.000 1.001 11 V HN 0.435 nan 8.190 nan 0.000 0.424 12 K N 3.286 123.754 120.400 0.113 0.000 2.385 12 K HA 0.640 4.960 4.320 -0.000 0.000 0.248 12 K C -0.744 175.913 176.600 0.096 0.000 0.955 12 K CA -0.866 55.472 56.287 0.084 0.000 0.816 12 K CB 3.063 35.591 32.500 0.046 0.000 1.250 12 K HN 0.511 nan 8.250 nan 0.000 0.434 13 K N 1.506 121.946 120.400 0.066 0.000 2.090 13 K HA 0.382 4.702 4.320 -0.000 0.000 0.249 13 K C -2.353 174.268 176.600 0.034 0.000 0.995 13 K CA -1.803 54.513 56.287 0.048 0.000 0.914 13 K CB 0.317 32.835 32.500 0.030 0.000 1.057 13 K HN 0.204 nan 8.250 nan 0.000 0.462 14 P HA -0.045 nan 4.420 nan 0.000 0.266 14 P C 0.503 177.809 177.300 0.010 0.000 1.195 14 P CA 0.834 63.945 63.100 0.018 0.000 0.768 14 P CB 0.487 32.192 31.700 0.009 0.000 0.838 15 G N 1.062 109.867 108.800 0.008 0.000 2.241 15 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.244 15 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.244 15 G C 0.488 175.386 174.900 -0.004 0.000 0.998 15 G CA 0.095 45.194 45.100 -0.001 0.000 0.621 15 G HN 0.846 nan 8.290 nan 0.000 0.519 16 A N -0.053 122.768 122.820 0.001 0.000 2.240 16 A HA 0.900 5.220 4.320 -0.000 0.000 0.292 16 A C 0.798 178.374 177.584 -0.013 0.000 1.121 16 A CA 0.969 53.004 52.037 -0.004 0.000 0.851 16 A CB 0.774 19.777 19.000 0.004 0.000 1.167 16 A HN 1.972 nan 8.150 nan 0.000 0.503 17 S N -1.706 113.980 115.700 -0.023 0.000 2.638 17 S HA 0.749 5.219 4.470 -0.000 0.000 0.302 17 S C -0.812 173.758 174.600 -0.049 0.000 1.096 17 S CA -0.458 57.718 58.200 -0.041 0.000 0.953 17 S CB 1.353 64.524 63.200 -0.049 0.000 1.107 17 S HN 1.810 nan 8.310 nan 0.000 0.503 18 V N 0.393 120.260 119.914 -0.080 0.000 2.925 18 V HA 0.767 4.887 4.120 -0.000 0.000 0.311 18 V C -1.607 174.421 176.094 -0.110 0.000 1.104 18 V CA -0.742 61.504 62.300 -0.091 0.000 0.954 18 V CB 2.145 33.892 31.823 -0.127 0.000 1.022 18 V HN 1.108 nan 8.190 nan 0.000 0.427 19 K N 4.225 124.582 120.400 -0.072 0.000 2.545 19 K HA 0.744 5.063 4.320 -0.000 0.000 0.252 19 K C -1.812 174.786 176.600 -0.004 0.000 0.948 19 K CA -0.483 55.776 56.287 -0.045 0.000 0.827 19 K CB 2.023 34.525 32.500 0.003 0.000 1.128 19 K HN 0.568 nan 8.250 nan 0.000 0.429 20 V N 2.856 122.747 119.914 -0.038 0.000 2.547 20 V HA 0.441 4.561 4.120 -0.000 0.000 0.299 20 V C -0.170 176.004 176.094 0.134 0.000 1.040 20 V CA -0.650 61.676 62.300 0.043 0.000 0.913 20 V CB 1.701 33.553 31.823 0.050 0.000 0.992 20 V HN 0.944 nan 8.190 nan 0.000 0.449 21 S N 2.160 117.944 115.700 0.139 0.000 2.621 21 S HA 0.676 5.146 4.470 -0.000 0.000 0.302 21 S C -0.686 173.967 174.600 0.087 0.000 1.093 21 S CA -0.754 57.433 58.200 -0.022 0.000 1.017 21 S CB 1.774 64.864 63.200 -0.184 0.000 1.077 21 S HN 0.897 nan 8.310 nan 0.000 0.517 22 c N 2.497 121.087 118.600 -0.016 0.000 2.571 22 c HA 0.527 5.097 4.570 -0.000 0.000 0.343 22 c C -0.599 173.441 174.090 -0.083 0.000 1.082 22 c CA -0.215 56.109 56.329 -0.007 0.000 1.339 22 c CB 0.055 42.537 42.510 -0.046 0.000 1.893 22 c HN 1.030 nan 8.230 nan 0.000 0.445 23 Q N 4.349 124.097 119.800 -0.086 0.000 2.331 23 Q HA 0.667 5.007 4.340 -0.000 0.000 0.257 23 Q C -0.035 175.925 176.000 -0.066 0.000 0.957 23 Q CA -0.136 55.589 55.803 -0.129 0.000 0.923 23 Q CB 1.455 30.125 28.738 -0.114 0.000 1.212 23 Q HN 0.928 nan 8.270 nan 0.000 0.443 24 A N 3.224 125.991 122.820 -0.088 0.000 2.286 24 A HA 0.793 5.113 4.320 -0.000 0.000 0.286 24 A C -0.697 176.856 177.584 -0.053 0.000 1.097 24 A CA -0.297 51.767 52.037 0.046 0.000 0.821 24 A CB 1.322 20.464 19.000 0.238 0.000 1.076 24 A HN 0.761 nan 8.150 nan 0.000 0.490 25 S N -1.837 113.887 115.700 0.040 0.000 2.587 25 S HA 0.619 5.089 4.470 -0.000 0.000 0.269 25 S C 0.357 175.033 174.600 0.128 0.000 1.154 25 S CA 0.207 58.409 58.200 0.002 0.000 0.824 25 S CB 1.496 64.700 63.200 0.008 0.000 1.118 25 S HN 2.479 nan 8.310 nan 0.000 0.462 26 G N 0.343 109.192 108.800 0.080 0.000 2.159 26 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.256 26 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.256 26 G C -0.339 174.702 174.900 0.234 0.000 0.977 26 G CA 1.295 46.476 45.100 0.135 0.000 0.652 26 G HN 1.736 nan 8.290 nan 0.000 0.531 27 Y N -2.485 117.820 120.300 0.009 0.000 2.818 27 Y HA 0.718 5.268 4.550 -0.000 0.000 0.341 27 Y C -0.432 175.536 175.900 0.113 0.000 1.283 27 Y CA -1.685 56.434 58.100 0.031 0.000 1.075 27 Y CB 0.164 38.576 38.460 -0.080 0.000 1.370 27 Y HN 0.235 nan 8.280 nan 0.000 0.448 28 R N 2.020 122.622 120.500 0.171 0.000 2.272 28 R HA 0.156 4.496 4.340 -0.000 0.000 0.334 28 R C 0.189 176.538 176.300 0.081 0.000 1.117 28 R CA -0.308 55.853 56.100 0.101 0.000 0.966 28 R CB -0.602 29.808 30.300 0.184 0.000 1.049 28 R HN 0.933 nan 8.270 nan 0.000 0.477 29 F N 3.840 123.585 119.950 -0.341 0.000 2.087 29 F HA -0.302 4.224 4.527 -0.000 0.000 0.299 29 F C 1.981 177.837 175.800 0.092 0.000 1.100 29 F CA 2.641 60.495 58.000 -0.244 0.000 1.226 29 F CB -0.118 38.757 39.000 -0.208 0.000 0.983 29 F HN 0.611 nan 8.300 nan 0.000 0.479 30 S N -0.894 114.834 115.700 0.047 0.000 2.507 30 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 30 S C 1.383 175.948 174.600 -0.058 0.000 0.988 30 S CA 1.179 59.376 58.200 -0.005 0.000 0.944 30 S CB -1.070 62.223 63.200 0.155 0.000 0.762 30 S HN 0.655 nan 8.310 nan 0.000 0.526 31 N N -0.308 118.375 118.700 -0.029 0.000 2.336 31 N HA 0.265 5.005 4.740 -0.000 0.000 0.189 31 N C -1.063 174.163 175.510 -0.473 0.000 1.113 31 N CA 0.077 52.982 53.050 -0.241 0.000 0.858 31 N CB 0.243 38.574 38.487 -0.260 0.000 0.970 31 N HN 0.346 nan 8.380 nan 0.000 0.471 32 F N 0.366 120.271 119.950 -0.075 0.000 2.540 32 F HA 0.346 4.872 4.527 -0.000 0.000 0.317 32 F C 0.169 175.846 175.800 -0.205 0.000 1.104 32 F CA -1.002 56.928 58.000 -0.117 0.000 0.913 32 F CB 1.206 40.175 39.000 -0.051 0.000 1.170 32 F HN -0.348 nan 8.300 nan 0.000 0.450 33 V N 4.554 124.407 119.914 -0.100 0.000 2.811 33 V HA 0.166 4.285 4.120 -0.000 0.000 0.302 33 V C 0.120 176.101 176.094 -0.188 0.000 1.063 33 V CA -0.182 61.992 62.300 -0.210 0.000 1.088 33 V CB 0.960 32.493 31.823 -0.484 0.000 0.982 33 V HN 0.384 nan 8.190 nan 0.000 0.485 34 I N 3.359 123.817 120.570 -0.187 0.000 2.433 34 I HA 0.427 4.597 4.170 -0.000 0.000 0.292 34 I C -0.205 175.734 176.117 -0.295 0.000 1.001 34 I CA -0.400 60.762 61.300 -0.229 0.000 1.119 34 I CB 1.456 39.344 38.000 -0.188 0.000 1.289 34 I HN 0.675 nan 8.210 nan 0.000 0.438 35 H N 4.201 123.115 119.070 -0.259 0.000 2.502 35 H HA 0.415 4.971 4.556 -0.000 0.000 0.338 35 H C -1.276 173.801 175.328 -0.419 0.000 1.155 35 H CA 0.047 56.010 56.048 -0.141 0.000 1.237 35 H CB 1.500 31.243 29.762 -0.032 0.000 1.534 35 H HN 0.452 nan 8.280 nan 0.000 0.523 36 W N 2.320 123.597 121.300 -0.038 0.000 2.600 36 W HA 0.573 5.233 4.660 -0.000 0.000 0.325 36 W C -1.245 175.284 176.519 0.017 0.000 1.034 36 W CA -0.458 56.862 57.345 -0.042 0.000 1.226 36 W CB 1.496 30.895 29.460 -0.102 0.000 1.379 36 W HN 0.222 nan 8.180 nan 0.000 0.466 37 V N 3.758 123.863 119.914 0.318 0.000 2.925 37 V HA 0.649 4.769 4.120 -0.000 0.000 0.311 37 V C -0.381 175.966 176.094 0.422 0.000 1.104 37 V CA -1.374 61.121 62.300 0.326 0.000 0.954 37 V CB 2.162 34.141 31.823 0.260 0.000 1.022 37 V HN 0.589 nan 8.190 nan 0.000 0.427 38 R N 2.338 123.020 120.500 0.303 0.000 2.867 38 R HA 0.850 5.190 4.340 -0.000 0.000 0.268 38 R C -1.228 175.184 176.300 0.188 0.000 1.014 38 R CA -0.930 55.227 56.100 0.094 0.000 0.946 38 R CB 2.380 32.370 30.300 -0.516 0.000 1.208 38 R HN 0.649 nan 8.270 nan 0.000 0.477 39 Q N 1.515 121.346 119.800 0.052 0.000 2.295 39 Q HA 0.490 4.830 4.340 -0.000 0.000 0.259 39 Q C -1.665 174.289 176.000 -0.077 0.000 0.966 39 Q CA -0.549 55.206 55.803 -0.080 0.000 0.763 39 Q CB 2.209 30.720 28.738 -0.379 0.000 1.283 39 Q HN 0.842 nan 8.270 nan 0.000 0.445 40 A N 4.792 127.583 122.820 -0.048 0.000 2.302 40 A HA 0.672 4.992 4.320 -0.000 0.000 0.285 40 A C -2.299 175.280 177.584 -0.010 0.000 1.105 40 A CA -1.365 50.669 52.037 -0.004 0.000 0.816 40 A CB 0.105 19.127 19.000 0.036 0.000 1.067 40 A HN 0.634 nan 8.150 nan 0.000 0.489 41 P HA 0.096 nan 4.420 nan 0.000 0.261 41 P C 0.861 178.169 177.300 0.013 0.000 1.183 41 P CA 1.696 64.808 63.100 0.020 0.000 0.761 41 P CB 0.504 32.237 31.700 0.054 0.000 0.785 42 G N 1.748 110.545 108.800 -0.004 0.000 2.184 42 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.264 42 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.264 42 G C 0.159 175.056 174.900 -0.004 0.000 0.975 42 G CA -0.072 45.029 45.100 0.000 0.000 0.642 42 G HN 0.598 nan 8.290 nan 0.000 0.536 43 Q N -0.394 119.395 119.800 -0.019 0.000 2.333 43 Q HA 0.608 4.948 4.340 -0.000 0.000 0.266 43 Q C 0.703 176.678 176.000 -0.041 0.000 1.053 43 Q CA -0.741 55.058 55.803 -0.006 0.000 0.890 43 Q CB 1.033 29.782 28.738 0.018 0.000 1.337 43 Q HN 0.501 nan 8.270 nan 0.000 0.474 44 R N -0.185 120.321 120.500 0.011 0.000 2.577 44 R HA 0.351 4.691 4.340 -0.000 0.000 0.269 44 R C -0.082 176.250 176.300 0.053 0.000 1.084 44 R CA -0.451 55.671 56.100 0.037 0.000 1.163 44 R CB 0.333 30.702 30.300 0.115 0.000 1.100 44 R HN 0.352 nan 8.270 nan 0.000 0.547 45 F N 0.988 121.011 119.950 0.121 0.000 2.553 45 F HA -0.024 4.503 4.527 -0.000 0.000 0.356 45 F C 0.999 176.918 175.800 0.198 0.000 1.142 45 F CA 0.748 58.848 58.000 0.168 0.000 1.322 45 F CB 0.466 39.582 39.000 0.193 0.000 1.126 45 F HN 0.414 nan 8.300 nan 0.000 0.599 46 E N 4.038 124.490 120.200 0.420 0.000 2.255 46 E HA 0.121 4.470 4.350 -0.000 0.000 0.256 46 E C -1.480 175.373 176.600 0.421 0.000 0.887 46 E CA -0.864 55.770 56.400 0.390 0.000 0.782 46 E CB 0.597 30.504 29.700 0.344 0.000 1.214 46 E HN 0.595 nan 8.360 nan 0.000 0.417 47 W N 6.437 127.888 121.300 0.252 0.000 2.210 47 W HA 0.088 4.748 4.660 -0.000 0.000 0.330 47 W C 0.104 176.781 176.519 0.264 0.000 1.334 47 W CA 0.291 57.769 57.345 0.220 0.000 1.227 47 W CB 0.669 30.238 29.460 0.181 0.000 1.178 47 W HN 0.714 nan 8.180 nan 0.000 0.560 48 M N 4.497 123.814 119.600 -0.471 0.000 2.653 48 M HA 0.356 4.836 4.480 -0.000 0.000 0.259 48 M C 0.935 176.795 176.300 -0.733 0.000 1.244 48 M CA 0.957 55.919 55.300 -0.563 0.000 1.163 48 M CB 0.391 32.705 32.600 -0.476 0.000 1.309 48 M HN 0.607 nan 8.290 nan 0.000 0.509 49 G N -0.037 108.061 108.800 -1.170 0.000 2.359 49 G HA2 0.218 4.178 3.960 -0.000 0.000 0.293 49 G HA3 0.218 4.178 3.960 -0.000 0.000 0.293 49 G C -2.533 172.254 174.900 -0.188 0.000 1.300 49 G CA -0.852 43.769 45.100 -0.799 0.000 0.888 49 G HN 0.376 nan 8.290 nan 0.000 0.541 50 W N -0.670 120.525 121.300 -0.175 0.000 3.062 50 W HA 0.850 5.510 4.660 -0.000 0.000 0.336 50 W C -1.120 175.188 176.519 -0.353 0.000 1.224 50 W CA -1.067 56.068 57.345 -0.350 0.000 1.159 50 W CB 1.280 30.482 29.460 -0.431 0.000 1.454 50 W HN 0.881 nan 8.180 nan 0.000 0.569 51 I N 0.575 121.254 120.570 0.182 0.000 4.020 51 I HA 0.547 4.717 4.170 -0.000 0.000 0.256 51 I C -2.346 173.931 176.117 0.266 0.000 1.058 51 I CA -1.935 59.486 61.300 0.203 0.000 1.397 51 I CB 2.184 40.233 38.000 0.081 0.000 1.298 51 I HN 0.149 nan 8.210 nan 0.000 0.416 52 P HA 0.127 nan 4.420 nan 0.000 0.427 52 P C 0.404 177.755 177.300 0.084 0.000 1.088 52 P CA 0.040 63.121 63.100 -0.032 0.000 1.694 52 P CB 0.619 32.043 31.700 -0.460 0.000 1.305 53 Y N 3.094 123.365 120.300 -0.048 0.000 2.114 53 Y HA -0.185 4.365 4.550 -0.000 0.000 0.284 53 Y C 1.365 177.276 175.900 0.018 0.000 1.143 53 Y CA 2.532 60.624 58.100 -0.014 0.000 1.135 53 Y CB -0.740 37.694 38.460 -0.044 0.000 0.980 53 Y HN -0.068 nan 8.280 nan 0.000 0.499 54 N N -1.577 117.059 118.700 -0.107 0.000 2.220 54 N HA 0.207 4.947 4.740 -0.000 0.000 0.195 54 N C 1.258 176.743 175.510 -0.042 0.000 1.123 54 N CA 0.697 53.639 53.050 -0.181 0.000 0.874 54 N CB 0.358 38.789 38.487 -0.094 0.000 0.995 54 N HN 0.392 nan 8.380 nan 0.000 0.498 55 G N -0.259 108.559 108.800 0.030 0.000 2.159 55 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.256 55 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.256 55 G C -0.527 174.419 174.900 0.077 0.000 0.977 55 G CA -0.069 45.069 45.100 0.064 0.000 0.652 55 G HN 0.426 nan 8.290 nan 0.000 0.531 56 N N 1.028 119.790 118.700 0.103 0.000 2.479 56 N HA 0.505 5.245 4.740 -0.000 0.000 0.257 56 N C 0.378 175.903 175.510 0.026 0.000 1.232 56 N CA 0.572 53.685 53.050 0.105 0.000 0.920 56 N CB 0.612 39.227 38.487 0.214 0.000 1.105 56 N HN 0.612 nan 8.380 nan 0.000 0.444 57 K N 0.447 120.699 120.400 -0.246 0.000 2.536 57 K HA 0.421 4.740 4.320 -0.000 0.000 0.269 57 K C -0.948 175.057 176.600 -0.991 0.000 0.965 57 K CA -0.800 55.096 56.287 -0.652 0.000 0.860 57 K CB 2.592 34.836 32.500 -0.427 0.000 1.423 57 K HN 0.500 nan 8.250 nan 0.000 0.438 58 E N 1.934 121.265 120.200 -1.448 0.000 2.272 58 E HA 0.463 4.813 4.350 -0.000 0.000 0.269 58 E C -1.585 174.585 176.600 -0.717 0.000 0.877 58 E CA -0.638 55.202 56.400 -0.932 0.000 0.755 58 E CB 1.062 30.191 29.700 -0.952 0.000 1.192 58 E HN 0.354 nan 8.360 nan 0.000 0.422 59 F N 1.509 121.391 119.950 -0.115 0.000 2.522 59 F HA 0.376 4.903 4.527 -0.000 0.000 0.324 59 F C 0.636 176.416 175.800 -0.033 0.000 1.077 59 F CA -0.889 57.043 58.000 -0.113 0.000 0.944 59 F CB 2.114 41.050 39.000 -0.107 0.000 1.175 59 F HN 0.332 nan 8.300 nan 0.000 0.468 60 S N 1.061 116.793 115.700 0.052 0.000 2.576 60 S HA 0.406 4.876 4.470 -0.000 0.000 0.276 60 S C 1.181 175.946 174.600 0.275 0.000 1.339 60 S CA -0.015 58.348 58.200 0.271 0.000 1.039 60 S CB 1.055 64.454 63.200 0.331 0.000 0.902 60 S HN 0.818 nan 8.310 nan 0.000 0.516 61 A N 4.392 127.352 122.820 0.233 0.000 2.024 61 A HA -0.077 4.243 4.320 -0.000 0.000 0.220 61 A C 2.003 179.596 177.584 0.015 0.000 1.164 61 A CA 1.538 53.645 52.037 0.116 0.000 0.643 61 A CB -0.490 18.571 19.000 0.102 0.000 0.806 61 A HN 0.935 nan 8.150 nan 0.000 0.451 62 K N -1.729 118.652 120.400 -0.033 0.000 2.288 62 K HA -0.005 4.315 4.320 -0.000 0.000 0.201 62 K C 0.031 176.267 176.600 -0.607 0.000 1.048 62 K CA 1.015 57.096 56.287 -0.344 0.000 0.956 62 K CB -0.085 32.113 32.500 -0.502 0.000 0.746 62 K HN 0.595 nan 8.250 nan 0.000 0.461 63 F N -0.381 119.567 119.950 -0.005 0.000 2.735 63 F HA 0.162 4.688 4.527 -0.000 0.000 0.308 63 F C 1.691 177.382 175.800 -0.181 0.000 1.112 63 F CA -0.617 57.346 58.000 -0.062 0.000 1.235 63 F CB 0.318 39.303 39.000 -0.025 0.000 1.027 63 F HN -0.163 nan 8.300 nan 0.000 0.528 64 Q N 1.354 121.119 119.800 -0.059 0.000 2.133 64 Q HA -0.222 4.118 4.340 -0.000 0.000 0.208 64 Q C 1.121 176.853 176.000 -0.447 0.000 0.991 64 Q CA 2.448 58.097 55.803 -0.255 0.000 0.867 64 Q CB -0.171 28.488 28.738 -0.132 0.000 0.911 64 Q HN 0.328 nan 8.270 nan 0.000 0.417 65 D N -1.807 118.425 120.400 -0.281 0.000 2.449 65 D HA 0.064 4.704 4.640 -0.000 0.000 0.210 65 D C 0.891 177.055 176.300 -0.228 0.000 1.094 65 D CA 0.373 54.211 54.000 -0.270 0.000 0.846 65 D CB 0.191 40.885 40.800 -0.178 0.000 1.003 65 D HN 0.497 nan 8.370 nan 0.000 0.504 66 R N 0.345 120.742 120.500 -0.172 0.000 2.432 66 R HA 0.286 4.626 4.340 -0.000 0.000 0.260 66 R C 0.164 176.384 176.300 -0.133 0.000 0.935 66 R CA -0.144 55.883 56.100 -0.122 0.000 1.080 66 R CB 0.661 30.928 30.300 -0.055 0.000 1.155 66 R HN -0.119 nan 8.270 nan 0.000 0.531 67 V N 0.953 120.734 119.914 -0.221 0.000 2.628 67 V HA 0.497 4.616 4.120 -0.000 0.000 0.306 67 V C -1.144 174.715 176.094 -0.391 0.000 1.045 67 V CA -0.350 61.775 62.300 -0.291 0.000 0.905 67 V CB 2.300 33.927 31.823 -0.326 0.000 0.997 67 V HN 0.298 nan 8.190 nan 0.000 0.436 68 T N 7.147 121.502 114.554 -0.331 0.000 2.840 68 T HA 0.559 4.909 4.350 -0.000 0.000 0.287 68 T C -0.837 173.788 174.700 -0.124 0.000 0.991 68 T CA 0.029 62.008 62.100 -0.202 0.000 0.964 68 T CB 0.749 69.552 68.868 -0.109 0.000 0.954 68 T HN 0.437 nan 8.240 nan 0.000 0.438 69 F N 2.747 122.751 119.950 0.091 0.000 2.420 69 F HA 0.602 5.129 4.527 -0.000 0.000 0.342 69 F C 1.134 176.989 175.800 0.091 0.000 1.113 69 F CA -0.856 57.160 58.000 0.026 0.000 1.059 69 F CB 1.782 40.773 39.000 -0.016 0.000 1.128 69 F HN 0.514 nan 8.300 nan 0.000 0.475 70 T N 0.367 115.136 114.554 0.359 0.000 2.883 70 T HA 0.874 5.224 4.350 -0.000 0.000 0.301 70 T C -1.099 173.856 174.700 0.424 0.000 1.158 70 T CA -0.987 61.289 62.100 0.293 0.000 1.007 70 T CB 1.997 70.956 68.868 0.150 0.000 1.186 70 T HN 0.795 nan 8.240 nan 0.000 0.499 71 A N 1.025 124.065 122.820 0.367 0.000 2.486 71 A HA 0.712 5.032 4.320 -0.000 0.000 0.300 71 A C -1.357 176.457 177.584 0.384 0.000 1.048 71 A CA -0.690 51.624 52.037 0.463 0.000 0.696 71 A CB 1.796 21.049 19.000 0.422 0.000 1.278 71 A HN 0.880 nan 8.150 nan 0.000 0.405 72 D N 2.700 123.344 120.400 0.407 0.000 2.438 72 D HA 0.208 4.848 4.640 -0.000 0.000 0.257 72 D C 1.305 177.710 176.300 0.176 0.000 1.148 72 D CA 0.415 54.567 54.000 0.252 0.000 0.902 72 D CB 1.031 41.984 40.800 0.256 0.000 1.062 72 D HN 0.580 nan 8.370 nan 0.000 0.518 73 T N -0.384 114.326 114.554 0.259 0.000 2.946 73 T HA -0.184 4.166 4.350 -0.000 0.000 0.271 73 T C 1.725 176.483 174.700 0.096 0.000 1.104 73 T CA 1.363 63.629 62.100 0.276 0.000 1.114 73 T CB 0.084 69.122 68.868 0.284 0.000 0.867 73 T HN 0.181 nan 8.240 nan 0.000 0.513 74 S N 1.035 116.771 115.700 0.060 0.000 2.406 74 S HA 0.261 4.731 4.470 -0.000 0.000 0.228 74 S C 2.053 176.636 174.600 -0.029 0.000 1.020 74 S CA 0.704 58.917 58.200 0.023 0.000 0.965 74 S CB -0.529 62.690 63.200 0.032 0.000 0.798 74 S HN 0.762 nan 8.310 nan 0.000 0.488 75 A N 0.435 123.216 122.820 -0.066 0.000 2.431 75 A HA 0.427 4.747 4.320 -0.000 0.000 0.239 75 A C 0.498 177.902 177.584 -0.300 0.000 1.230 75 A CA -0.002 51.965 52.037 -0.117 0.000 0.928 75 A CB -0.530 18.447 19.000 -0.040 0.000 1.006 75 A HN 0.679 nan 8.150 nan 0.000 0.520 76 N N 0.052 118.438 118.700 -0.522 0.000 2.727 76 N HA -0.125 4.615 4.740 -0.000 0.000 0.249 76 N C -0.800 173.907 175.510 -1.339 0.000 1.048 76 N CA 0.804 53.101 53.050 -1.255 0.000 0.714 76 N CB -1.085 37.003 38.487 -0.665 0.000 0.959 76 N HN 0.392 nan 8.380 nan 0.000 0.544 77 T N 0.070 114.091 114.554 -0.889 0.000 2.876 77 T HA 0.712 5.062 4.350 -0.000 0.000 0.289 77 T C -0.218 174.421 174.700 -0.102 0.000 1.014 77 T CA -0.427 61.400 62.100 -0.454 0.000 0.986 77 T CB 2.121 70.778 68.868 -0.352 0.000 1.021 77 T HN 0.304 nan 8.240 nan 0.000 0.458 78 A N 2.400 125.235 122.820 0.025 0.000 2.355 78 A HA 0.885 5.205 4.320 -0.000 0.000 0.324 78 A C -1.674 176.004 177.584 0.158 0.000 1.117 78 A CA -0.654 51.586 52.037 0.339 0.000 0.785 78 A CB 0.799 20.090 19.000 0.484 0.000 1.254 78 A HN 0.763 nan 8.150 nan 0.000 0.453 79 Y N 0.465 120.995 120.300 0.384 0.000 2.570 79 Y HA 0.746 5.296 4.550 -0.000 0.000 0.345 79 Y C 0.041 175.898 175.900 -0.071 0.000 1.014 79 Y CA -1.189 57.029 58.100 0.197 0.000 1.063 79 Y CB 2.086 40.603 38.460 0.095 0.000 1.272 79 Y HN 0.570 nan 8.280 nan 0.000 0.477 80 M N 2.607 122.039 119.600 -0.280 0.000 2.213 80 M HA 0.332 4.812 4.480 -0.000 0.000 0.286 80 M C -1.671 174.447 176.300 -0.303 0.000 1.008 80 M CA -0.273 54.695 55.300 -0.554 0.000 0.937 80 M CB 1.877 33.515 32.600 -1.603 0.000 1.600 80 M HN 0.981 nan 8.290 nan 0.000 0.450 81 E N 4.678 124.758 120.200 -0.199 0.000 2.235 81 E HA 0.870 5.220 4.350 -0.000 0.000 0.265 81 E C -1.804 174.686 176.600 -0.184 0.000 0.940 81 E CA -0.621 55.681 56.400 -0.162 0.000 0.819 81 E CB 2.067 31.702 29.700 -0.108 0.000 1.206 81 E HN 0.809 nan 8.360 nan 0.000 0.409 82 L N 2.390 123.621 121.223 0.012 0.000 2.643 82 L HA 0.464 4.804 4.340 -0.000 0.000 0.256 82 L C -0.936 175.958 176.870 0.040 0.000 0.931 82 L CA -0.818 54.043 54.840 0.035 0.000 0.895 82 L CB 2.078 44.157 42.059 0.032 0.000 1.430 82 L HN 0.662 nan 8.230 nan 0.000 0.419 83 R N -0.684 119.851 120.500 0.059 0.000 2.867 83 R HA 0.552 4.892 4.340 -0.000 0.000 0.268 83 R C 0.707 177.050 176.300 0.071 0.000 1.014 83 R CA -0.276 55.854 56.100 0.050 0.000 0.946 83 R CB 1.592 31.914 30.300 0.036 0.000 1.208 83 R HN 0.602 nan 8.270 nan 0.000 0.477 84 S N 0.638 116.373 115.700 0.058 0.000 2.380 84 S HA -0.297 4.173 4.470 -0.000 0.000 0.229 84 S C 1.988 176.642 174.600 0.091 0.000 1.043 84 S CA 1.417 59.659 58.200 0.070 0.000 1.038 84 S CB -0.660 62.566 63.200 0.044 0.000 0.872 84 S HN 0.746 nan 8.310 nan 0.000 0.456 85 A N 1.564 124.434 122.820 0.082 0.000 2.225 85 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 85 A C 1.588 179.256 177.584 0.141 0.000 1.164 85 A CA 1.321 53.415 52.037 0.094 0.000 0.710 85 A CB -0.527 18.516 19.000 0.072 0.000 0.780 85 A HN 0.531 nan 8.150 nan 0.000 0.473 86 D N -0.262 120.241 120.400 0.171 0.000 2.340 86 D HA 0.019 4.659 4.640 -0.000 0.000 0.220 86 D C 0.040 176.521 176.300 0.301 0.000 1.039 86 D CA 0.468 54.628 54.000 0.267 0.000 0.866 86 D CB -0.154 40.797 40.800 0.251 0.000 0.913 86 D HN 0.190 nan 8.370 nan 0.000 0.523 87 T N 1.531 116.213 114.554 0.212 0.000 2.784 87 T HA 0.434 4.784 4.350 -0.000 0.000 0.291 87 T C 0.252 175.062 174.700 0.183 0.000 0.942 87 T CA 0.078 62.303 62.100 0.209 0.000 1.161 87 T CB 0.657 69.628 68.868 0.171 0.000 0.885 87 T HN 0.160 nan 8.240 nan 0.000 0.534 88 A N 3.341 126.291 122.820 0.216 0.000 2.410 88 A HA 0.609 4.929 4.320 -0.000 0.000 0.300 88 A C -1.372 176.256 177.584 0.073 0.000 1.077 88 A CA -0.783 51.293 52.037 0.065 0.000 0.610 88 A CB 0.723 19.654 19.000 -0.116 0.000 1.371 88 A HN 0.523 nan 8.150 nan 0.000 0.510 89 V N 0.972 120.852 119.914 -0.056 0.000 2.394 89 V HA 0.476 4.596 4.120 -0.000 0.000 0.282 89 V C -1.294 174.664 176.094 -0.226 0.000 1.031 89 V CA -0.139 62.110 62.300 -0.085 0.000 0.881 89 V CB 0.696 32.425 31.823 -0.156 0.000 0.982 89 V HN 0.627 nan 8.190 nan 0.000 0.451 90 Y N 4.649 124.903 120.300 -0.077 0.000 2.335 90 Y HA 0.583 5.133 4.550 -0.000 0.000 0.339 90 Y C -0.230 175.703 175.900 0.056 0.000 0.987 90 Y CA -0.624 57.538 58.100 0.103 0.000 1.140 90 Y CB 0.914 39.483 38.460 0.183 0.000 1.173 90 Y HN 0.529 nan 8.280 nan 0.000 0.486 91 Y N 1.830 122.374 120.300 0.406 0.000 2.446 91 Y HA 0.589 5.139 4.550 -0.000 0.000 0.338 91 Y C 0.245 176.148 175.900 0.005 0.000 1.055 91 Y CA -1.237 57.032 58.100 0.280 0.000 1.101 91 Y CB 1.341 40.053 38.460 0.419 0.000 1.221 91 Y HN 0.673 nan 8.280 nan 0.000 0.460 92 c N 0.529 119.045 118.600 -0.139 0.000 2.529 92 c HA 1.032 5.602 4.570 -0.000 0.000 0.329 92 c C -0.295 173.532 174.090 -0.438 0.000 1.194 92 c CA -0.893 54.989 56.329 -0.745 0.000 1.779 92 c CB 0.515 42.292 42.510 -1.221 0.000 2.322 92 c HN 1.050 nan 8.230 nan 0.000 0.500 93 A N 2.320 124.828 122.820 -0.520 0.000 2.574 93 A HA 0.814 5.133 4.320 -0.000 0.000 0.297 93 A C -0.874 176.506 177.584 -0.339 0.000 1.062 93 A CA -0.557 51.191 52.037 -0.482 0.000 0.686 93 A CB 1.230 19.673 19.000 -0.928 0.000 1.285 93 A HN 1.056 nan 8.150 nan 0.000 0.403 94 R N 1.311 121.637 120.500 -0.289 0.000 2.404 94 R HA 0.575 4.915 4.340 -0.000 0.000 0.291 94 R C 0.285 176.464 176.300 -0.201 0.000 1.025 94 R CA -0.262 55.690 56.100 -0.247 0.000 0.991 94 R CB 1.063 31.124 30.300 -0.397 0.000 1.053 94 R HN 0.902 nan 8.270 nan 0.000 0.479 95 V N 1.304 121.163 119.914 -0.092 0.000 3.441 95 V HA 0.496 4.616 4.120 -0.000 0.000 0.300 95 V C 0.794 176.874 176.094 -0.024 0.000 1.091 95 V CA -0.232 62.048 62.300 -0.034 0.000 1.099 95 V CB 0.452 32.256 31.823 -0.032 0.000 1.138 95 V HN 0.846 nan 8.190 nan 0.000 0.471 96 G N 0.131 108.934 108.800 0.004 0.000 2.580 96 G HA2 0.567 4.527 3.960 -0.000 0.000 0.278 96 G HA3 0.567 4.527 3.960 -0.000 0.000 0.278 96 G C -2.490 172.533 174.900 0.205 0.000 1.212 96 G CA -1.338 43.778 45.100 0.028 0.000 0.939 96 G HN 0.857 nan 8.290 nan 0.000 0.513 97 P HA 0.044 nan 4.420 nan 0.000 0.268 97 P C -1.344 176.061 177.300 0.175 0.000 1.205 97 P CA 0.096 63.371 63.100 0.292 0.000 0.771 97 P CB 0.735 32.531 31.700 0.160 0.000 0.858 98 Y N 1.529 121.808 120.300 -0.035 0.000 2.496 98 Y HA 0.439 4.989 4.550 -0.000 0.000 0.331 98 Y C 1.092 176.946 175.900 -0.076 0.000 1.140 98 Y CA -0.181 57.864 58.100 -0.092 0.000 1.166 98 Y CB 2.088 40.443 38.460 -0.175 0.000 1.249 98 Y HN 0.406 nan 8.280 nan 0.000 0.479 99 S N 2.067 117.132 115.700 -1.058 0.000 2.546 99 S HA 0.156 4.626 4.470 -0.000 0.000 0.282 99 S C -0.501 173.401 174.600 -1.164 0.000 1.074 99 S CA -0.250 57.451 58.200 -0.831 0.000 1.254 99 S CB -0.037 62.936 63.200 -0.379 0.000 1.103 99 S HN 0.561 nan 8.310 nan 0.000 0.589 100 M N 3.432 122.876 119.600 -0.260 0.000 2.922 100 M HA 0.236 4.716 4.480 -0.000 0.000 0.294 100 M C 0.767 176.964 176.300 -0.171 0.000 1.556 100 M CA 0.027 55.087 55.300 -0.399 0.000 1.568 100 M CB -0.038 32.064 32.600 -0.830 0.000 1.462 100 M HN 0.164 nan 8.290 nan 0.000 0.489 101 D N 1.629 121.936 120.400 -0.154 0.000 2.084 101 D HA -0.052 4.588 4.640 -0.000 0.000 0.194 101 D C -0.269 176.010 176.300 -0.036 0.000 0.990 101 D CA 1.123 55.070 54.000 -0.088 0.000 0.826 101 D CB 0.599 41.314 40.800 -0.142 0.000 0.971 101 D HN 0.328 nan 8.370 nan 0.000 0.453 102 V N 0.527 120.377 119.914 -0.107 0.000 2.577 102 V HA 0.347 4.467 4.120 -0.000 0.000 0.303 102 V C -1.035 175.061 176.094 0.003 0.000 1.042 102 V CA -0.904 61.385 62.300 -0.018 0.000 0.872 102 V CB 1.567 33.309 31.823 -0.135 0.000 0.998 102 V HN 0.082 nan 8.190 nan 0.000 0.423 103 W N 2.153 123.388 121.300 -0.109 0.000 2.516 103 W HA 0.754 5.414 4.660 -0.000 0.000 0.343 103 W C 0.790 177.306 176.519 -0.004 0.000 1.094 103 W CA -0.368 56.934 57.345 -0.072 0.000 1.250 103 W CB 1.348 30.743 29.460 -0.108 0.000 1.308 103 W HN 0.753 nan 8.180 nan 0.000 0.588 104 G N 1.221 110.197 108.800 0.293 0.000 2.580 104 G HA2 0.256 4.216 3.960 -0.000 0.000 0.278 104 G HA3 0.256 4.216 3.960 -0.000 0.000 0.278 104 G C 0.230 175.338 174.900 0.347 0.000 1.212 104 G CA -0.571 44.661 45.100 0.220 0.000 0.939 104 G HN 0.391 nan 8.290 nan 0.000 0.513 105 K N -0.353 120.186 120.400 0.231 0.000 2.432 105 K HA 0.318 4.638 4.320 -0.000 0.000 0.196 105 K C 1.146 177.872 176.600 0.209 0.000 1.038 105 K CA 0.748 57.174 56.287 0.231 0.000 0.986 105 K CB -0.271 32.304 32.500 0.125 0.000 0.782 105 K HN 1.197 nan 8.250 nan 0.000 0.485 106 G N -0.314 108.542 108.800 0.094 0.000 2.692 106 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.686 106 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.686 106 G C -0.742 174.096 174.900 -0.104 0.000 1.243 106 G CA -0.707 44.216 45.100 -0.295 0.000 0.782 106 G HN -0.007 nan 8.290 nan 0.000 0.625 107 T N 2.008 116.531 114.554 -0.052 0.000 2.809 107 T HA 0.634 4.984 4.350 -0.000 0.000 0.284 107 T C 0.421 175.172 174.700 0.085 0.000 0.992 107 T CA -0.118 62.012 62.100 0.049 0.000 0.957 107 T CB 1.541 70.477 68.868 0.114 0.000 0.942 107 T HN 0.774 nan 8.240 nan 0.000 0.439 108 T N 3.140 117.729 114.554 0.059 0.000 2.851 108 T HA 0.435 4.785 4.350 -0.000 0.000 0.298 108 T C -0.078 174.692 174.700 0.116 0.000 0.977 108 T CA -0.291 61.862 62.100 0.089 0.000 1.126 108 T CB 0.477 69.371 68.868 0.044 0.000 0.916 108 T HN 0.330 nan 8.240 nan 0.000 0.529 109 V N 5.472 125.499 119.914 0.189 0.000 2.443 109 V HA 0.395 4.515 4.120 -0.000 0.000 0.293 109 V C -0.509 175.688 176.094 0.172 0.000 1.021 109 V CA -0.919 61.468 62.300 0.145 0.000 0.848 109 V CB 1.567 33.441 31.823 0.085 0.000 0.998 109 V HN 0.715 nan 8.190 nan 0.000 0.424 110 I N 5.537 126.188 120.570 0.136 0.000 2.354 110 I HA 0.459 4.629 4.170 -0.000 0.000 0.292 110 I C -0.137 176.095 176.117 0.191 0.000 0.989 110 I CA -0.587 60.821 61.300 0.179 0.000 1.188 110 I CB 1.768 39.873 38.000 0.174 0.000 1.342 110 I HN 0.248 nan 8.210 nan 0.000 0.457 111 V N 5.455 125.483 119.914 0.190 0.000 2.334 111 V HA 0.628 4.748 4.120 -0.000 0.000 0.281 111 V C 0.085 176.269 176.094 0.150 0.000 1.016 111 V CA -0.236 62.155 62.300 0.152 0.000 0.832 111 V CB 1.416 33.310 31.823 0.118 0.000 0.999 111 V HN 0.886 nan 8.190 nan 0.000 0.439 112 S N 2.702 118.486 115.700 0.139 0.000 2.567 112 S HA 0.381 4.851 4.470 -0.000 0.000 0.270 112 S C 0.721 175.301 174.600 -0.034 0.000 1.152 112 S CA 0.165 58.393 58.200 0.046 0.000 0.835 112 S CB 2.137 65.371 63.200 0.056 0.000 1.115 112 S HN 0.920 nan 8.310 nan 0.000 0.459 113 S N 1.927 117.563 115.700 -0.106 0.000 2.558 113 S HA 0.422 4.892 4.470 -0.000 0.000 0.217 113 S C 0.953 175.433 174.600 -0.199 0.000 0.975 113 S CA 0.285 58.421 58.200 -0.107 0.000 0.912 113 S CB -0.390 62.760 63.200 -0.083 0.000 0.776 113 S HN 1.235 nan 8.310 nan 0.000 0.526 114 A N 2.446 125.016 122.820 -0.417 0.000 2.520 114 A HA 0.512 4.832 4.320 -0.000 0.000 0.235 114 A C 0.677 177.983 177.584 -0.464 0.000 1.065 114 A CA 0.018 51.665 52.037 -0.650 0.000 0.764 114 A CB -0.004 18.165 19.000 -1.386 0.000 1.002 114 A HN 0.729 nan 8.150 nan 0.000 0.502 115 S N 0.946 116.520 115.700 -0.210 0.000 2.593 115 S HA 0.579 5.049 4.470 -0.000 0.000 0.297 115 S C 0.073 174.820 174.600 0.245 0.000 1.112 115 S CA -0.492 57.734 58.200 0.042 0.000 1.043 115 S CB 0.963 64.183 63.200 0.034 0.000 1.054 115 S HN 0.736 nan 8.310 nan 0.000 0.516 116 T N 2.582 117.337 114.554 0.335 0.000 2.905 116 T HA 0.184 4.533 4.350 -0.000 0.000 0.299 116 T C -0.065 174.812 174.700 0.294 0.000 1.024 116 T CA 0.417 62.746 62.100 0.381 0.000 1.151 116 T CB -0.260 68.751 68.868 0.239 0.000 0.987 116 T HN 0.685 nan 8.240 nan 0.000 0.535 117 K N 1.706 122.314 120.400 0.348 0.000 2.550 117 K HA 0.507 4.827 4.320 -0.000 0.000 0.252 117 K C 0.013 176.724 176.600 0.186 0.000 0.943 117 K CA -0.717 55.708 56.287 0.229 0.000 0.806 117 K CB 1.556 34.162 32.500 0.177 0.000 1.289 117 K HN 0.728 nan 8.250 nan 0.000 0.435 118 G N 3.552 112.436 108.800 0.139 0.000 2.503 118 G HA2 0.341 4.300 3.960 -0.000 0.000 0.257 118 G HA3 0.341 4.300 3.960 -0.000 0.000 0.257 118 G C -2.401 172.488 174.900 -0.019 0.000 1.214 118 G CA -0.939 44.197 45.100 0.060 0.000 0.839 118 G HN 0.439 nan 8.290 nan 0.000 0.559 119 P HA 0.262 nan 4.420 nan 0.000 0.281 119 P C -0.438 176.789 177.300 -0.122 0.000 1.249 119 P CA -0.391 62.674 63.100 -0.058 0.000 0.810 119 P CB 1.610 33.220 31.700 -0.150 0.000 1.008 120 S N 0.434 116.027 115.700 -0.178 0.000 2.541 120 S HA 0.383 4.853 4.470 -0.000 0.000 0.283 120 S C -0.087 174.142 174.600 -0.619 0.000 1.196 120 S CA -0.571 57.377 58.200 -0.420 0.000 1.062 120 S CB 0.723 63.619 63.200 -0.507 0.000 1.009 120 S HN 0.212 nan 8.310 nan 0.000 0.502 121 V N 4.312 123.847 119.914 -0.630 0.000 2.409 121 V HA 0.494 4.614 4.120 -0.000 0.000 0.291 121 V C -0.957 174.853 176.094 -0.473 0.000 1.020 121 V CA -0.507 61.523 62.300 -0.450 0.000 0.848 121 V CB 0.429 32.113 31.823 -0.231 0.000 0.990 121 V HN 0.778 nan 8.190 nan 0.000 0.430 122 F N 6.185 126.159 119.950 0.039 0.000 2.480 122 F HA 0.611 5.138 4.527 -0.000 0.000 0.329 122 F C -2.076 173.762 175.800 0.064 0.000 1.091 122 F CA -2.635 55.393 58.000 0.047 0.000 0.972 122 F CB 2.391 41.419 39.000 0.048 0.000 1.150 122 F HN 0.296 nan 8.300 nan 0.000 0.467 123 P HA 0.225 nan 4.420 nan 0.000 0.278 123 P C -0.982 176.426 177.300 0.180 0.000 1.238 123 P CA -0.243 62.975 63.100 0.198 0.000 0.794 123 P CB 1.645 33.443 31.700 0.162 0.000 0.955 124 L N 2.072 123.401 121.223 0.177 0.000 2.387 124 L HA 0.417 4.757 4.340 -0.000 0.000 0.259 124 L C 0.779 177.712 176.870 0.105 0.000 1.050 124 L CA -0.872 54.048 54.840 0.133 0.000 0.922 124 L CB 0.770 42.916 42.059 0.144 0.000 1.280 124 L HN 0.386 nan 8.230 nan 0.000 0.449 125 A N 4.739 127.610 122.820 0.086 0.000 2.511 125 A HA 0.438 4.758 4.320 -0.000 0.000 0.242 125 A C -2.054 175.552 177.584 0.037 0.000 1.069 125 A CA -0.678 51.400 52.037 0.068 0.000 0.763 125 A CB -0.369 18.668 19.000 0.062 0.000 1.001 125 A HN 0.383 nan 8.150 nan 0.000 0.498 126 P HA 0.175 nan 4.420 nan 0.000 0.277 126 P C 0.165 177.471 177.300 0.009 0.000 1.240 126 P CA -0.204 62.893 63.100 -0.004 0.000 0.798 126 P CB 1.241 32.924 31.700 -0.027 0.000 0.979 137 T N -1.371 113.177 114.554 -0.011 0.000 2.807 137 T HA 0.823 5.173 4.350 -0.000 0.000 0.279 137 T C 0.022 174.705 174.700 -0.030 0.000 0.993 137 T CA 0.373 62.460 62.100 -0.022 0.000 0.970 137 T CB 1.626 70.481 68.868 -0.022 0.000 0.950 137 T HN 1.707 nan 8.240 nan 0.000 0.441 138 A N 2.180 124.971 122.820 -0.048 0.000 2.288 138 A HA 1.007 5.326 4.320 -0.000 0.000 0.328 138 A C -0.079 177.447 177.584 -0.097 0.000 1.123 138 A CA -0.906 51.095 52.037 -0.060 0.000 0.861 138 A CB 0.996 19.961 19.000 -0.058 0.000 1.272 138 A HN 1.592 nan 8.150 nan 0.000 0.490 139 A N 0.059 122.824 122.820 -0.091 0.000 2.449 139 A HA 0.753 5.073 4.320 -0.000 0.000 0.302 139 A C -0.906 176.609 177.584 -0.116 0.000 1.048 139 A CA -0.401 51.569 52.037 -0.112 0.000 0.708 139 A CB 0.900 19.872 19.000 -0.047 0.000 1.274 139 A HN 2.022 nan 8.150 nan 0.000 0.410 140 L N -0.656 120.459 121.223 -0.180 0.000 2.491 140 L HA 1.105 5.445 4.340 -0.000 0.000 0.254 140 L C 0.054 176.869 176.870 -0.092 0.000 1.048 140 L CA 0.010 54.778 54.840 -0.119 0.000 0.855 140 L CB 1.295 43.253 42.059 -0.169 0.000 1.466 140 L HN 1.582 nan 8.230 nan 0.000 0.409 141 G N -1.546 107.329 108.800 0.125 0.000 2.427 141 G HA2 0.540 4.500 3.960 -0.000 0.000 0.306 141 G HA3 0.540 4.500 3.960 -0.000 0.000 0.306 141 G C -2.054 173.131 174.900 0.474 0.000 1.280 141 G CA -0.225 45.097 45.100 0.370 0.000 0.837 141 G HN 0.825 nan 8.290 nan 0.000 0.482 142 c N -0.376 118.491 118.600 0.445 0.000 2.535 142 c HA 0.686 5.256 4.570 -0.000 0.000 0.319 142 c C -0.490 173.728 174.090 0.213 0.000 1.171 142 c CA -0.573 55.904 56.329 0.247 0.000 1.394 142 c CB 0.705 43.255 42.510 0.067 0.000 1.990 142 c HN 0.795 nan 8.230 nan 0.000 0.466 143 L N 4.765 126.111 121.223 0.204 0.000 2.257 143 L HA 0.637 4.976 4.340 -0.000 0.000 0.290 143 L C -0.496 176.464 176.870 0.150 0.000 1.044 143 L CA 0.251 55.221 54.840 0.216 0.000 0.810 143 L CB 0.965 43.193 42.059 0.282 0.000 1.193 143 L HN 0.520 nan 8.230 nan 0.000 0.425 144 V N 6.065 126.059 119.914 0.134 0.000 2.304 144 V HA 0.421 4.541 4.120 -0.000 0.000 0.269 144 V C 0.155 176.374 176.094 0.209 0.000 1.036 144 V CA -0.585 61.758 62.300 0.072 0.000 0.840 144 V CB 0.586 32.419 31.823 0.015 0.000 1.036 144 V HN 0.764 nan 8.190 nan 0.000 0.466 145 K N 2.883 123.376 120.400 0.155 0.000 2.259 145 K HA 0.455 4.775 4.320 -0.000 0.000 0.249 145 K C -0.694 176.022 176.600 0.193 0.000 0.942 145 K CA -0.576 55.843 56.287 0.219 0.000 0.816 145 K CB 1.188 33.853 32.500 0.273 0.000 1.155 145 K HN 0.605 nan 8.250 nan 0.000 0.428 146 D N 2.104 122.589 120.400 0.141 0.000 2.828 146 D HA -0.215 4.425 4.640 -0.000 0.000 0.241 146 D C -1.212 175.163 176.300 0.124 0.000 1.142 146 D CA 1.244 55.293 54.000 0.082 0.000 0.755 146 D CB -1.420 39.434 40.800 0.089 0.000 1.014 146 D HN 0.494 nan 8.370 nan 0.000 0.420 147 Y N -1.516 118.816 120.300 0.053 0.000 2.602 147 Y HA 0.825 5.375 4.550 -0.000 0.000 0.342 147 Y C -0.929 175.104 175.900 0.222 0.000 1.029 147 Y CA -1.817 56.259 58.100 -0.039 0.000 1.080 147 Y CB 1.606 39.841 38.460 -0.376 0.000 1.284 147 Y HN -0.026 nan 8.280 nan 0.000 0.485 148 F N 2.956 123.025 119.950 0.198 0.000 2.654 148 F HA 0.628 5.155 4.527 -0.000 0.000 0.314 148 F C -3.136 172.908 175.800 0.408 0.000 1.116 148 F CA -1.883 56.299 58.000 0.304 0.000 1.017 148 F CB 2.279 41.396 39.000 0.196 0.000 1.285 148 F HN 0.461 nan 8.300 nan 0.000 0.448 149 P HA 0.302 nan 4.420 nan 0.000 0.310 149 P C -1.073 176.134 177.300 -0.155 0.000 1.309 149 P CA -0.294 62.266 63.100 -0.900 0.000 0.769 149 P CB 1.418 32.481 31.700 -1.061 0.000 1.327 150 E N 0.121 120.083 120.200 -0.396 0.000 2.371 150 E HA 0.264 4.614 4.350 -0.000 0.000 0.257 150 E C -1.747 174.793 176.600 -0.099 0.000 1.134 150 E CA -1.170 55.115 56.400 -0.191 0.000 0.919 150 E CB -0.082 29.380 29.700 -0.396 0.000 1.025 150 E HN 0.456 nan 8.360 nan 0.000 0.438 151 P HA 0.307 nan 4.420 nan 0.000 0.291 151 P C -1.216 176.087 177.300 0.004 0.000 1.304 151 P CA -0.600 62.500 63.100 0.000 0.000 0.929 151 P CB 1.463 33.142 31.700 -0.035 0.000 1.317 152 V N -3.096 116.763 119.914 -0.093 0.000 2.864 152 V HA 0.867 4.987 4.120 -0.000 0.000 0.314 152 V C -0.233 175.790 176.094 -0.119 0.000 1.073 152 V CA -0.662 61.526 62.300 -0.187 0.000 0.956 152 V CB 1.186 32.696 31.823 -0.522 0.000 1.023 152 V HN 0.806 nan 8.190 nan 0.000 0.435 153 T N 0.499 114.988 114.554 -0.108 0.000 2.885 153 T HA 0.889 5.239 4.350 -0.000 0.000 0.285 153 T C -0.478 174.162 174.700 -0.100 0.000 1.019 153 T CA -0.624 61.429 62.100 -0.079 0.000 1.010 153 T CB 1.669 70.498 68.868 -0.065 0.000 1.022 153 T HN 0.951 nan 8.240 nan 0.000 0.466 163 S N -0.354 115.366 115.700 0.033 0.000 3.473 163 S HA -0.182 4.288 4.470 -0.000 0.000 0.339 163 S C 1.310 175.925 174.600 0.025 0.000 1.148 163 S CA 1.869 60.075 58.200 0.010 0.000 0.969 163 S CB -1.335 61.866 63.200 0.003 0.000 0.936 163 S HN 1.130 nan 8.310 nan 0.000 0.530 164 G N -0.536 108.297 108.800 0.054 0.000 2.194 164 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.236 164 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.236 164 G C 0.852 175.787 174.900 0.059 0.000 0.987 164 G CA 0.852 45.985 45.100 0.055 0.000 0.635 164 G HN 1.658 nan 8.290 nan 0.000 0.520 165 A N -0.848 122.010 122.820 0.063 0.000 2.067 165 A HA 0.534 4.854 4.320 -0.000 0.000 0.219 165 A C 1.193 178.817 177.584 0.067 0.000 1.158 165 A CA 1.717 53.785 52.037 0.051 0.000 0.661 165 A CB 0.035 19.059 19.000 0.040 0.000 0.801 165 A HN 1.326 nan 8.150 nan 0.000 0.452 166 L N 0.657 121.948 121.223 0.113 0.000 2.294 166 L HA 0.492 4.832 4.340 -0.000 0.000 0.283 166 L C 0.851 177.780 176.870 0.099 0.000 1.015 166 L CA 0.828 55.738 54.840 0.117 0.000 0.831 166 L CB 1.466 43.644 42.059 0.198 0.000 1.217 166 L HN 0.275 nan 8.230 nan 0.000 0.420 167 T N -1.126 113.448 114.554 0.034 0.000 3.057 167 T HA 0.149 4.499 4.350 -0.000 0.000 0.254 167 T C 0.688 175.353 174.700 -0.059 0.000 0.965 167 T CA 0.505 62.608 62.100 0.006 0.000 0.978 167 T CB -0.223 68.650 68.868 0.009 0.000 1.169 167 T HN 0.589 nan 8.240 nan 0.000 0.489 168 S N 1.327 116.991 115.700 -0.060 0.000 2.531 168 S HA 0.543 5.013 4.470 -0.000 0.000 0.279 168 S C 0.947 175.455 174.600 -0.154 0.000 1.305 168 S CA 0.248 58.392 58.200 -0.093 0.000 1.058 168 S CB -0.337 62.829 63.200 -0.058 0.000 0.899 168 S HN 1.762 nan 8.310 nan 0.000 0.493 172 H N 1.178 120.152 119.070 -0.160 0.000 3.013 172 H HA 0.594 5.150 4.556 -0.000 0.000 0.326 172 H C -0.657 174.453 175.328 -0.363 0.000 0.973 172 H CA -0.404 55.455 56.048 -0.316 0.000 1.369 172 H CB 1.959 31.451 29.762 -0.450 0.000 1.598 172 H HN 0.586 nan 8.280 nan 0.000 0.518 173 T N 4.617 119.075 114.554 -0.161 0.000 2.770 173 T HA 0.241 4.591 4.350 -0.000 0.000 0.297 173 T C -0.159 174.447 174.700 -0.156 0.000 0.997 173 T CA -0.595 61.471 62.100 -0.056 0.000 0.949 173 T CB -0.009 68.894 68.868 0.058 0.000 0.941 173 T HN 0.209 nan 8.240 nan 0.000 0.457 174 F N 3.592 123.621 119.950 0.131 0.000 2.410 174 F HA 0.374 4.900 4.527 -0.000 0.000 0.334 174 F C -1.598 174.262 175.800 0.100 0.000 1.134 174 F CA -2.227 55.834 58.000 0.101 0.000 1.227 174 F CB -0.135 38.920 39.000 0.090 0.000 1.194 174 F HN 0.330 nan 8.300 nan 0.000 0.571 175 P HA 0.187 nan 4.420 nan 0.000 0.269 175 P C -0.927 176.505 177.300 0.221 0.000 1.209 175 P CA -0.245 62.972 63.100 0.195 0.000 0.776 175 P CB 0.529 32.326 31.700 0.161 0.000 0.876 176 A N 2.332 125.277 122.820 0.208 0.000 2.332 176 A HA 0.509 4.829 4.320 -0.000 0.000 0.258 176 A C -0.003 177.721 177.584 0.232 0.000 1.087 176 A CA -0.242 51.944 52.037 0.248 0.000 0.802 176 A CB 0.085 19.257 19.000 0.286 0.000 1.042 176 A HN 0.456 nan 8.150 nan 0.000 0.489 177 V N -0.303 119.736 119.914 0.208 0.000 2.680 177 V HA 0.703 4.823 4.120 -0.000 0.000 0.309 177 V C -0.503 175.634 176.094 0.072 0.000 1.052 177 V CA -1.021 61.361 62.300 0.137 0.000 0.908 177 V CB 1.331 33.196 31.823 0.069 0.000 1.001 177 V HN 0.891 nan 8.190 nan 0.000 0.431 178 L N 4.016 125.220 121.223 -0.032 0.000 2.281 178 L HA 0.507 4.847 4.340 -0.000 0.000 0.285 178 L C 0.323 177.076 176.870 -0.196 0.000 1.074 178 L CA 0.492 55.142 54.840 -0.317 0.000 0.817 178 L CB 0.776 42.641 42.059 -0.324 0.000 1.168 178 L HN 0.908 nan 8.230 nan 0.000 0.434 179 Q N 2.222 121.892 119.800 -0.215 0.000 2.317 179 Q HA 0.421 4.761 4.340 -0.000 0.000 0.229 179 Q C 0.518 176.441 176.000 -0.127 0.000 0.984 179 Q CA -0.365 55.361 55.803 -0.128 0.000 0.911 179 Q CB 0.885 29.563 28.738 -0.100 0.000 1.217 179 Q HN 0.852 nan 8.270 nan 0.000 0.501 183 G N 1.553 110.244 108.800 -0.180 0.000 2.175 183 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.244 183 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.244 183 G C -0.146 174.579 174.900 -0.291 0.000 0.982 183 G CA 0.308 45.262 45.100 -0.243 0.000 0.641 183 G HN 0.717 nan 8.290 nan 0.000 0.527 184 L N -0.280 120.799 121.223 -0.240 0.000 2.334 184 L HA 0.718 5.058 4.340 -0.000 0.000 0.272 184 L C 0.512 177.176 176.870 -0.344 0.000 1.020 184 L CA -1.492 53.242 54.840 -0.175 0.000 0.812 184 L CB 1.008 43.023 42.059 -0.072 0.000 1.264 184 L HN 0.075 nan 8.230 nan 0.000 0.439 185 Y N 0.055 120.147 120.300 -0.347 0.000 2.432 185 Y HA 0.518 5.068 4.550 -0.000 0.000 0.322 185 Y C 0.492 176.089 175.900 -0.504 0.000 1.246 185 Y CA -0.232 57.557 58.100 -0.519 0.000 1.268 185 Y CB 1.818 39.764 38.460 -0.857 0.000 1.276 185 Y HN 0.472 nan 8.280 nan 0.000 0.499 186 S N 1.575 117.265 115.700 -0.017 0.000 2.533 186 S HA 0.791 5.261 4.470 -0.000 0.000 0.271 186 S C -2.004 172.746 174.600 0.251 0.000 1.143 186 S CA -0.628 57.669 58.200 0.161 0.000 0.891 186 S CB 0.636 63.900 63.200 0.107 0.000 1.105 186 S HN 0.661 nan 8.310 nan 0.000 0.468 187 L N 0.750 122.157 121.223 0.308 0.000 2.671 187 L HA 0.938 5.277 4.340 -0.000 0.000 0.259 187 L C -0.851 176.172 176.870 0.254 0.000 1.021 187 L CA -0.475 54.530 54.840 0.276 0.000 0.871 187 L CB 1.365 43.609 42.059 0.309 0.000 1.472 187 L HN 0.447 nan 8.230 nan 0.000 0.410 188 S N -0.019 115.857 115.700 0.292 0.000 2.600 188 S HA 0.862 5.331 4.470 -0.000 0.000 0.300 188 S C -1.026 173.830 174.600 0.427 0.000 1.087 188 S CA -0.578 57.810 58.200 0.313 0.000 0.965 188 S CB 1.740 65.093 63.200 0.255 0.000 1.089 188 S HN 0.899 nan 8.310 nan 0.000 0.496 189 S N 1.444 117.380 115.700 0.393 0.000 2.557 189 S HA 0.767 5.236 4.470 -0.000 0.000 0.291 189 S C -0.810 174.080 174.600 0.484 0.000 1.116 189 S CA -0.585 57.870 58.200 0.425 0.000 0.992 189 S CB 0.560 64.011 63.200 0.420 0.000 1.028 189 S HN 0.790 nan 8.310 nan 0.000 0.484 190 V N 2.094 122.198 119.914 0.317 0.000 3.126 190 V HA 1.018 5.138 4.120 -0.000 0.000 0.314 190 V C -0.803 175.163 176.094 -0.213 0.000 1.138 190 V CA -0.734 61.631 62.300 0.108 0.000 1.034 190 V CB 1.527 33.473 31.823 0.206 0.000 1.075 190 V HN 0.825 nan 8.190 nan 0.000 0.442 191 V N 1.642 121.306 119.914 -0.416 0.000 2.891 191 V HA 0.739 4.859 4.120 -0.000 0.000 0.304 191 V C -0.174 175.688 176.094 -0.388 0.000 1.171 191 V CA 0.536 62.518 62.300 -0.529 0.000 0.943 191 V CB 2.543 33.794 31.823 -0.953 0.000 1.037 191 V HN 1.496 nan 8.190 nan 0.000 0.427 192 T N 3.904 118.298 114.554 -0.267 0.000 2.837 192 T HA 0.833 5.183 4.350 -0.000 0.000 0.285 192 T C -0.349 174.222 174.700 -0.215 0.000 0.984 192 T CA -0.181 61.804 62.100 -0.192 0.000 1.049 192 T CB 1.388 70.200 68.868 -0.094 0.000 0.947 192 T HN 1.629 nan 8.240 nan 0.000 0.472 193 V N -1.225 118.569 119.914 -0.200 0.000 3.188 193 V HA 0.817 4.937 4.120 -0.000 0.000 0.305 193 V C -3.065 172.987 176.094 -0.069 0.000 1.232 193 V CA -3.028 59.183 62.300 -0.147 0.000 1.043 193 V CB 1.901 33.566 31.823 -0.263 0.000 1.068 193 V HN 0.780 nan 8.190 nan 0.000 0.439 194 P HA 0.161 nan 4.420 nan 0.000 0.271 194 P C 0.964 178.273 177.300 0.015 0.000 1.220 194 P CA 0.561 63.664 63.100 0.004 0.000 0.768 194 P CB 1.528 33.240 31.700 0.020 0.000 0.848 195 S N 2.176 117.879 115.700 0.005 0.000 2.419 195 S HA -0.182 4.288 4.470 -0.000 0.000 0.235 195 S C 1.758 176.376 174.600 0.030 0.000 1.019 195 S CA 1.556 59.763 58.200 0.012 0.000 0.982 195 S CB -1.403 61.800 63.200 0.005 0.000 0.789 195 S HN 0.578 nan 8.310 nan 0.000 0.490 196 S N 1.837 117.554 115.700 0.028 0.000 2.555 196 S HA -0.012 4.458 4.470 -0.000 0.000 0.230 196 S C 1.777 176.403 174.600 0.044 0.000 0.978 196 S CA 0.741 58.959 58.200 0.030 0.000 0.934 196 S CB -0.692 62.521 63.200 0.022 0.000 0.766 196 S HN 0.802 nan 8.310 nan 0.000 0.533 197 S N 1.241 116.983 115.700 0.069 0.000 2.524 197 S HA 0.265 4.735 4.470 -0.000 0.000 0.216 197 S C 1.599 176.275 174.600 0.127 0.000 0.987 197 S CA -0.209 58.047 58.200 0.094 0.000 0.909 197 S CB -0.753 62.533 63.200 0.143 0.000 0.781 197 S HN 0.493 nan 8.310 nan 0.000 0.521 198 L N 1.084 122.386 121.223 0.132 0.000 2.263 198 L HA -0.024 4.315 4.340 -0.000 0.000 0.216 198 L C 2.393 179.323 176.870 0.100 0.000 1.111 198 L CA 1.308 56.236 54.840 0.147 0.000 0.773 198 L CB -0.667 41.451 42.059 0.097 0.000 0.906 198 L HN 0.608 nan 8.230 nan 0.000 0.439 199 G N -1.511 107.326 108.800 0.061 0.000 3.159 199 G HA2 0.116 4.076 3.960 -0.000 0.000 0.232 199 G HA3 0.116 4.076 3.960 -0.000 0.000 0.232 199 G C 0.521 175.432 174.900 0.019 0.000 1.116 199 G CA 0.604 45.727 45.100 0.039 0.000 0.767 199 G HN 0.366 nan 8.290 nan 0.000 0.547 206 Y N 2.374 122.750 120.300 0.126 0.000 2.326 206 Y HA 0.730 5.280 4.550 -0.000 0.000 0.331 206 Y C 0.054 176.123 175.900 0.282 0.000 0.962 206 Y CA -0.979 57.261 58.100 0.232 0.000 1.167 206 Y CB 1.279 39.866 38.460 0.213 0.000 1.148 206 Y HN 0.453 nan 8.280 nan 0.000 0.463 207 I N 3.984 124.791 120.570 0.394 0.000 2.466 207 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 207 I C -0.636 175.409 176.117 -0.120 0.000 1.026 207 I CA -0.932 60.452 61.300 0.139 0.000 1.078 207 I CB 1.440 39.469 38.000 0.048 0.000 1.249 207 I HN 0.653 nan 8.210 nan 0.000 0.429 208 c N 2.845 121.133 118.600 -0.521 0.000 2.330 208 c HA 0.575 5.145 4.570 -0.000 0.000 0.344 208 c C -0.147 173.623 174.090 -0.534 0.000 1.273 208 c CA -0.855 54.814 56.329 -1.100 0.000 1.879 208 c CB -0.604 41.022 42.510 -1.472 0.000 2.376 208 c HN 0.785 nan 8.230 nan 0.000 0.534 209 N N 2.040 120.467 118.700 -0.455 0.000 2.437 209 N HA 0.570 5.310 4.740 -0.000 0.000 0.259 209 N C -0.881 174.481 175.510 -0.247 0.000 0.983 209 N CA -0.448 52.446 53.050 -0.259 0.000 0.937 209 N CB 1.636 40.019 38.487 -0.173 0.000 1.122 209 N HN 0.649 nan 8.380 nan 0.000 0.499 210 V N 2.046 121.839 119.914 -0.203 0.000 2.513 210 V HA 0.477 4.597 4.120 -0.000 0.000 0.299 210 V C -0.328 175.688 176.094 -0.130 0.000 1.035 210 V CA -0.744 61.449 62.300 -0.178 0.000 0.889 210 V CB 1.558 33.269 31.823 -0.188 0.000 0.988 210 V HN 0.677 nan 8.190 nan 0.000 0.440 211 N N 1.957 120.587 118.700 -0.116 0.000 2.430 211 N HA 0.301 5.040 4.740 -0.000 0.000 0.290 211 N C -1.169 174.305 175.510 -0.059 0.000 1.063 211 N CA -0.485 52.517 53.050 -0.081 0.000 0.883 211 N CB 1.404 39.843 38.487 -0.079 0.000 1.465 211 N HN 0.848 nan 8.380 nan 0.000 0.493 212 H N 3.879 122.860 119.070 -0.148 0.000 2.645 212 H HA 0.242 4.798 4.556 -0.000 0.000 0.257 212 H C 0.271 175.545 175.328 -0.090 0.000 1.269 212 H CA -0.239 55.717 56.048 -0.154 0.000 1.409 212 H CB 0.732 30.390 29.762 -0.174 0.000 1.434 212 H HN 0.563 nan 8.280 nan 0.000 0.505 213 K N 2.414 122.642 120.400 -0.286 0.000 2.074 213 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 213 K C -0.992 175.432 176.600 -0.293 0.000 1.048 213 K CA 1.492 57.638 56.287 -0.234 0.000 0.926 213 K CB -0.577 31.822 32.500 -0.168 0.000 0.713 213 K HN 0.452 nan 8.250 nan 0.000 0.444 214 P HA -0.163 nan 4.420 nan 0.000 0.217 214 P C 1.090 178.277 177.300 -0.189 0.000 1.148 214 P CA 1.565 64.458 63.100 -0.345 0.000 0.828 214 P CB 0.096 31.540 31.700 -0.426 0.000 0.783 215 S N -3.569 112.021 115.700 -0.183 0.000 2.539 215 S HA 0.127 4.597 4.470 -0.000 0.000 0.221 215 S C 0.593 175.207 174.600 0.022 0.000 0.987 215 S CA -0.330 57.901 58.200 0.050 0.000 0.929 215 S CB -0.788 62.574 63.200 0.270 0.000 0.832 215 S HN -0.028 nan 8.310 nan 0.000 0.492 216 N N 1.291 119.967 118.700 -0.039 0.000 2.754 216 N HA -0.112 4.628 4.740 -0.000 0.000 0.248 216 N C -1.123 174.386 175.510 -0.002 0.000 1.093 216 N CA 1.264 54.298 53.050 -0.028 0.000 0.699 216 N CB -1.941 36.535 38.487 -0.017 0.000 1.016 216 N HN 0.519 nan 8.380 nan 0.000 0.552 217 T N 1.202 115.769 114.554 0.022 0.000 2.756 217 T HA 0.416 4.766 4.350 -0.000 0.000 0.290 217 T C 0.369 175.065 174.700 -0.006 0.000 0.985 217 T CA -0.385 61.730 62.100 0.025 0.000 0.955 217 T CB 1.793 70.702 68.868 0.068 0.000 0.930 217 T HN 0.014 nan 8.240 nan 0.000 0.451 218 K N 2.376 122.759 120.400 -0.028 0.000 2.397 218 K HA 0.746 5.066 4.320 -0.000 0.000 0.253 218 K C -1.313 175.251 176.600 -0.059 0.000 0.932 218 K CA -0.823 55.434 56.287 -0.049 0.000 0.795 218 K CB 2.457 34.929 32.500 -0.047 0.000 1.159 218 K HN 0.282 nan 8.250 nan 0.000 0.424 219 V N 2.142 122.006 119.914 -0.082 0.000 2.760 219 V HA 0.283 4.402 4.120 -0.000 0.000 0.309 219 V C -1.295 174.735 176.094 -0.107 0.000 1.077 219 V CA -0.976 61.270 62.300 -0.089 0.000 0.910 219 V CB 2.227 33.987 31.823 -0.105 0.000 1.008 219 V HN 0.709 nan 8.190 nan 0.000 0.424 220 D N 3.390 123.737 120.400 -0.088 0.000 2.440 220 D HA 0.397 5.037 4.640 -0.000 0.000 0.239 220 D C -0.445 175.809 176.300 -0.076 0.000 1.084 220 D CA -0.292 53.651 54.000 -0.094 0.000 0.843 220 D CB 2.113 42.875 40.800 -0.064 0.000 1.097 220 D HN 0.495 nan 8.370 nan 0.000 0.531 221 K N 2.310 122.651 120.400 -0.098 0.000 2.394 221 K HA 0.280 4.600 4.320 -0.000 0.000 0.260 221 K C -0.092 176.507 176.600 -0.001 0.000 0.967 221 K CA -0.759 55.499 56.287 -0.048 0.000 0.855 221 K CB 1.731 34.198 32.500 -0.056 0.000 1.101 221 K HN 0.155 nan 8.250 nan 0.000 0.433 226 E N 4.427 124.718 120.200 0.152 0.000 2.416 226 E HA 0.780 5.130 4.350 -0.000 0.000 0.273 226 E C -3.150 173.508 176.600 0.097 0.000 0.935 226 E CA -2.503 53.977 56.400 0.132 0.000 0.784 226 E CB 2.789 32.553 29.700 0.106 0.000 1.301 226 E HN 0.377 nan 8.360 nan 0.000 0.454 227 P HA -0.020 nan 4.420 nan 0.000 0.268 227 P C -0.912 176.419 177.300 0.052 0.000 1.204 227 P CA -0.196 62.939 63.100 0.059 0.000 0.768 227 P CB 0.376 32.108 31.700 0.053 0.000 0.842 228 K N 1.608 122.035 120.400 0.045 0.000 2.383 228 K HA 0.091 4.411 4.320 -0.000 0.000 0.286 228 K C -0.035 176.584 176.600 0.032 0.000 1.051 228 K CA 0.054 56.364 56.287 0.039 0.000 0.974 228 K CB -0.126 32.395 32.500 0.034 0.000 0.968 228 K HN 0.428 nan 8.250 nan 0.000 0.475 229 S N 2.764 118.483 115.700 0.031 0.000 3.844 229 S HA -0.023 4.447 4.470 -0.000 0.000 0.193 229 S C 0.947 175.559 174.600 0.021 0.000 1.255 229 S CA -0.826 57.389 58.200 0.026 0.000 1.028 229 S CB -1.342 61.873 63.200 0.025 0.000 1.436 229 S HN 0.634 nan 8.310 nan 0.000 0.442 230 C N 0.000 119.312 119.300 0.019 0.000 2.653 230 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 230 C CA 0.000 59.027 59.018 0.015 0.000 1.963 230 C CB 0.000 27.748 27.740 0.014 0.000 2.134 230 C HN 0.000 nan 8.230 nan 0.000 0.568