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 3p8s_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEQSGISQTV IVGPWGAKVX XXXXGKAFDD GAFTGIREIN LSYNKETAIG DATA SEQUENCE DLQVVYDLNG SPYVGQNHKS FITGFTPVKI SLDFPSEYIM EVSGYTGNVS DATA SEQUENCE GYVVVRSLTF KTNKKTYGPY GVTSGTPFNL PIENGLIVGF KGSIGYWLDC DATA SEQUENCE FSMYLSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.577 177.584 -0.012 0.000 1.274 1 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 1 A CB 0.000 18.992 19.000 -0.013 0.000 0.831 2 E N 0.240 120.433 120.200 -0.012 0.000 2.541 2 E HA 0.346 4.695 4.350 -0.001 0.000 0.219 2 E C 1.464 178.058 176.600 -0.011 0.000 0.922 2 E CA 0.661 57.055 56.400 -0.011 0.000 1.095 2 E CB 0.190 29.884 29.700 -0.010 0.000 1.112 2 E HN 0.609 nan 8.360 nan 0.000 0.516 3 Q N 0.610 120.403 119.800 -0.012 0.000 2.363 3 Q HA 0.258 4.597 4.340 -0.001 0.000 0.192 3 Q C 0.782 176.775 176.000 -0.012 0.000 0.994 3 Q CA 0.807 56.603 55.803 -0.011 0.000 0.848 3 Q CB 0.376 29.106 28.738 -0.012 0.000 0.987 3 Q HN 0.238 nan 8.270 nan 0.000 0.559 4 S N -1.385 114.307 115.700 -0.013 0.000 2.766 4 S HA 0.536 5.006 4.470 -0.001 0.000 0.307 4 S C 0.549 175.140 174.600 -0.015 0.000 1.121 4 S CA -0.351 57.841 58.200 -0.013 0.000 0.980 4 S CB 1.485 64.677 63.200 -0.013 0.000 1.159 4 S HN 0.312 nan 8.310 nan 0.000 0.546 5 G N -0.078 108.712 108.800 -0.017 0.000 3.518 5 G HA2 0.393 4.353 3.960 -0.001 0.000 0.273 5 G HA3 0.393 4.353 3.960 -0.001 0.000 0.273 5 G C -0.181 174.704 174.900 -0.025 0.000 1.199 5 G CA -0.376 44.712 45.100 -0.020 0.000 0.899 5 G HN 0.616 nan 8.290 nan 0.000 0.533 6 I N 1.143 121.698 120.570 -0.025 0.000 2.330 6 I HA 0.213 4.382 4.170 -0.001 0.000 0.289 6 I C 0.559 176.657 176.117 -0.031 0.000 1.001 6 I CA -0.605 60.676 61.300 -0.032 0.000 1.193 6 I CB 1.845 39.829 38.000 -0.027 0.000 1.345 6 I HN 0.013 nan 8.210 nan 0.000 0.461 7 S N 5.899 121.574 115.700 -0.041 0.000 2.560 7 S HA 0.138 4.608 4.470 -0.001 0.000 0.284 7 S C -0.198 174.387 174.600 -0.025 0.000 1.327 7 S CA -0.085 58.092 58.200 -0.038 0.000 1.055 7 S CB 0.523 63.691 63.200 -0.054 0.000 0.868 7 S HN 0.570 nan 8.310 nan 0.000 0.506 8 Q N 1.711 121.504 119.800 -0.012 0.000 2.301 8 Q HA 0.540 4.879 4.340 -0.001 0.000 0.267 8 Q C -0.863 175.151 176.000 0.023 0.000 1.035 8 Q CA -0.713 55.094 55.803 0.007 0.000 0.856 8 Q CB 2.163 30.899 28.738 -0.003 0.000 1.337 8 Q HN 0.732 nan 8.270 nan 0.000 0.450 9 T N -0.196 114.393 114.554 0.059 0.000 2.903 9 T HA 0.306 4.655 4.350 -0.001 0.000 0.299 9 T C -0.439 174.283 174.700 0.036 0.000 1.093 9 T CA -0.666 61.484 62.100 0.083 0.000 1.002 9 T CB 1.542 70.538 68.868 0.215 0.000 1.127 9 T HN 0.291 nan 8.240 nan 0.000 0.488 10 V N 2.782 122.708 119.914 0.020 0.000 2.599 10 V HA 0.210 4.330 4.120 -0.001 0.000 0.300 10 V C -0.052 175.996 176.094 -0.077 0.000 1.034 10 V CA 0.300 62.586 62.300 -0.024 0.000 1.115 10 V CB -0.138 31.683 31.823 -0.004 0.000 0.934 10 V HN 0.639 nan 8.190 nan 0.000 0.485 11 I N 5.717 126.189 120.570 -0.163 0.000 2.447 11 I HA 0.480 4.650 4.170 -0.001 0.000 0.287 11 I C -0.336 175.655 176.117 -0.210 0.000 1.023 11 I CA -0.788 60.343 61.300 -0.280 0.000 1.083 11 I CB 1.999 39.717 38.000 -0.470 0.000 1.245 11 I HN 0.479 nan 8.210 nan 0.000 0.434 12 V N 2.757 122.576 119.914 -0.158 0.000 2.630 12 V HA 1.093 5.213 4.120 -0.001 0.000 0.305 12 V C 0.302 176.181 176.094 -0.358 0.000 1.046 12 V CA -0.105 62.089 62.300 -0.176 0.000 0.934 12 V CB 0.933 32.776 31.823 0.033 0.000 1.003 12 V HN 1.103 nan 8.190 nan 0.000 0.451 13 G N 3.350 111.676 108.800 -0.789 0.000 2.373 13 G HA2 0.146 4.105 3.960 -0.001 0.000 0.634 13 G HA3 0.146 4.105 3.960 -0.001 0.000 0.634 13 G C -3.127 171.340 174.900 -0.721 0.000 1.267 13 G CA -0.300 44.116 45.100 -1.139 0.000 1.008 13 G HN 1.003 nan 8.290 nan 0.000 0.497 14 P HA 0.471 nan 4.420 nan 0.000 0.279 14 P C -0.786 176.054 177.300 -0.768 0.000 1.252 14 P CA -0.331 62.429 63.100 -0.567 0.000 0.811 14 P CB 0.741 32.256 31.700 -0.308 0.000 1.035 15 W N 0.717 121.683 121.300 -0.557 0.000 2.478 15 W HA 0.499 5.158 4.660 -0.001 0.000 0.318 15 W C 0.654 176.981 176.519 -0.320 0.000 1.062 15 W CA 0.548 57.546 57.345 -0.577 0.000 1.210 15 W CB 1.754 30.514 29.460 -1.166 0.000 1.325 15 W HN 0.885 nan 8.180 nan 0.000 0.496 16 G N 0.951 109.759 108.800 0.014 0.000 2.295 16 G HA2 0.205 4.165 3.960 -0.001 0.000 0.195 16 G HA3 0.205 4.165 3.960 -0.001 0.000 0.195 16 G C -1.037 173.897 174.900 0.056 0.000 1.269 16 G CA -0.388 44.766 45.100 0.090 0.000 1.170 16 G HN 0.698 nan 8.290 nan 0.000 0.511 17 A N -0.165 122.705 122.820 0.083 0.000 2.296 17 A HA 0.699 5.018 4.320 -0.001 0.000 0.264 17 A C 0.546 178.145 177.584 0.026 0.000 1.097 17 A CA 0.737 52.818 52.037 0.073 0.000 0.811 17 A CB 0.250 19.322 19.000 0.120 0.000 1.072 17 A HN 1.161 nan 8.150 nan 0.000 0.495 18 K N 1.377 121.792 120.400 0.026 0.000 2.606 18 K HA 0.453 4.772 4.320 -0.001 0.000 0.196 18 K C -0.243 176.377 176.600 0.033 0.000 1.048 18 K CA -0.551 55.739 56.287 0.007 0.000 1.017 18 K CB 0.217 32.707 32.500 -0.017 0.000 1.413 18 K HN 0.502 nan 8.250 nan 0.000 0.568 26 K N 1.607 122.062 120.400 0.090 0.000 2.358 26 K HA 0.770 5.090 4.320 -0.001 0.000 0.260 26 K C 0.553 177.226 176.600 0.121 0.000 0.956 26 K CA -0.310 56.047 56.287 0.116 0.000 0.834 26 K CB 1.650 34.243 32.500 0.154 0.000 1.102 26 K HN 0.834 nan 8.250 nan 0.000 0.431 27 A N 3.967 126.832 122.820 0.075 0.000 2.462 27 A HA 0.453 4.772 4.320 -0.001 0.000 0.243 27 A C -0.565 177.077 177.584 0.098 0.000 1.076 27 A CA 0.015 52.057 52.037 0.009 0.000 0.773 27 A CB -0.383 18.605 19.000 -0.020 0.000 1.010 27 A HN 0.691 nan 8.150 nan 0.000 0.493 28 F N -0.277 119.660 119.950 -0.022 0.000 2.613 28 F HA 0.799 5.326 4.527 -0.001 0.000 0.314 28 F C -0.928 174.871 175.800 -0.002 0.000 1.075 28 F CA -1.304 56.663 58.000 -0.054 0.000 0.945 28 F CB 2.022 40.827 39.000 -0.325 0.000 1.310 28 F HN 0.389 nan 8.300 nan 0.000 0.467 29 D N 1.459 122.027 120.400 0.280 0.000 2.470 29 D HA 0.207 4.846 4.640 -0.001 0.000 0.233 29 D C -0.445 176.070 176.300 0.357 0.000 1.372 29 D CA -0.270 53.886 54.000 0.259 0.000 0.994 29 D CB 1.257 42.153 40.800 0.160 0.000 1.377 29 D HN 0.587 nan 8.370 nan 0.000 0.586 30 D N 2.182 122.867 120.400 0.476 0.000 2.224 30 D HA 0.185 4.824 4.640 -0.001 0.000 0.205 30 D C 1.373 177.765 176.300 0.152 0.000 0.965 30 D CA 1.541 55.807 54.000 0.444 0.000 0.852 30 D CB -0.020 41.154 40.800 0.624 0.000 0.947 30 D HN 0.762 nan 8.370 nan 0.000 0.494 31 G N 0.133 108.879 108.800 -0.091 0.000 2.681 31 G HA2 0.063 4.023 3.960 -0.001 0.000 0.220 31 G HA3 0.063 4.023 3.960 -0.001 0.000 0.220 31 G C -0.371 173.857 174.900 -1.120 0.000 1.353 31 G CA -0.304 44.413 45.100 -0.637 0.000 0.872 31 G HN 0.545 nan 8.290 nan 0.000 0.557 32 A N -0.779 121.330 122.820 -1.185 0.000 2.324 32 A HA 0.949 5.268 4.320 -0.001 0.000 0.330 32 A C -0.426 176.566 177.584 -0.987 0.000 1.165 32 A CA -0.126 51.364 52.037 -0.911 0.000 0.813 32 A CB 0.890 19.540 19.000 -0.584 0.000 1.197 32 A HN 1.219 nan 8.150 nan 0.000 0.484 33 F N -0.608 119.118 119.950 -0.373 0.000 2.979 33 F HA 0.507 5.033 4.527 -0.001 0.000 0.370 33 F C 1.756 177.498 175.800 -0.095 0.000 1.320 33 F CA 0.382 58.220 58.000 -0.268 0.000 1.095 33 F CB 1.202 40.001 39.000 -0.335 0.000 1.553 33 F HN 0.516 nan 8.300 nan 0.000 0.493 34 T N -2.188 112.494 114.554 0.214 0.000 3.054 34 T HA 0.642 4.991 4.350 -0.001 0.000 0.255 34 T C 0.286 175.118 174.700 0.219 0.000 1.035 34 T CA 0.261 62.458 62.100 0.160 0.000 0.941 34 T CB 0.042 68.990 68.868 0.133 0.000 1.026 34 T HN 0.989 nan 8.240 nan 0.000 0.533 35 G N 0.577 109.532 108.800 0.257 0.000 2.315 35 G HA2 0.481 4.440 3.960 -0.001 0.000 0.294 35 G HA3 0.481 4.440 3.960 -0.001 0.000 0.294 35 G C -2.246 172.776 174.900 0.203 0.000 1.300 35 G CA -1.053 44.220 45.100 0.289 0.000 0.843 35 G HN 0.315 nan 8.290 nan 0.000 0.527 36 I N 0.423 121.089 120.570 0.160 0.000 2.466 36 I HA 0.432 4.602 4.170 -0.001 0.000 0.289 36 I C 0.966 177.016 176.117 -0.112 0.000 1.026 36 I CA -0.782 60.519 61.300 0.002 0.000 1.078 36 I CB 2.470 40.522 38.000 0.087 0.000 1.249 36 I HN 0.607 nan 8.210 nan 0.000 0.429 37 R N 2.691 123.015 120.500 -0.293 0.000 2.142 37 R HA 0.234 4.573 4.340 -0.001 0.000 0.204 37 R C 0.210 176.403 176.300 -0.178 0.000 1.059 37 R CA 0.418 56.361 56.100 -0.262 0.000 1.055 37 R CB 0.686 30.766 30.300 -0.366 0.000 0.976 37 R HN 0.595 nan 8.270 nan 0.000 0.483 38 E N 0.479 120.527 120.200 -0.254 0.000 2.335 38 E HA 0.321 4.670 4.350 -0.001 0.000 0.280 38 E C -1.561 174.829 176.600 -0.350 0.000 0.918 38 E CA -0.440 55.798 56.400 -0.269 0.000 0.765 38 E CB 1.754 31.318 29.700 -0.227 0.000 1.218 38 E HN -0.028 nan 8.360 nan 0.000 0.425 39 I N 3.346 123.683 120.570 -0.388 0.000 2.433 39 I HA 0.390 4.559 4.170 -0.001 0.000 0.292 39 I C -0.482 175.408 176.117 -0.379 0.000 1.001 39 I CA -0.899 60.130 61.300 -0.450 0.000 1.119 39 I CB 1.703 39.325 38.000 -0.629 0.000 1.289 39 I HN 0.340 nan 8.210 nan 0.000 0.438 40 N N 7.316 125.813 118.700 -0.337 0.000 2.342 40 N HA 0.698 5.437 4.740 -0.001 0.000 0.293 40 N C -1.107 174.248 175.510 -0.259 0.000 1.026 40 N CA -0.473 52.413 53.050 -0.274 0.000 0.857 40 N CB 2.725 41.072 38.487 -0.235 0.000 1.256 40 N HN 0.395 nan 8.380 nan 0.000 0.484 41 L N -0.852 120.237 121.223 -0.224 0.000 2.397 41 L HA 0.843 5.182 4.340 -0.001 0.000 0.251 41 L C -0.187 176.611 176.870 -0.121 0.000 1.064 41 L CA -0.888 53.849 54.840 -0.171 0.000 0.859 41 L CB 1.633 43.618 42.059 -0.122 0.000 1.468 41 L HN 0.472 nan 8.230 nan 0.000 0.411 42 S N -0.655 114.991 115.700 -0.091 0.000 2.569 42 S HA 0.888 5.357 4.470 -0.001 0.000 0.280 42 S C -1.238 173.421 174.600 0.098 0.000 1.111 42 S CA -0.478 57.701 58.200 -0.035 0.000 0.887 42 S CB 1.562 64.701 63.200 -0.102 0.000 1.095 42 S HN 1.369 nan 8.310 nan 0.000 0.476 43 Y N -0.075 120.327 120.300 0.169 0.000 2.615 43 Y HA 0.771 5.321 4.550 -0.001 0.000 0.341 43 Y C -1.307 174.863 175.900 0.450 0.000 1.089 43 Y CA -1.078 57.204 58.100 0.303 0.000 1.049 43 Y CB 1.317 39.902 38.460 0.210 0.000 1.296 43 Y HN 0.746 nan 8.280 nan 0.000 0.470 44 N N 2.015 121.037 118.700 0.536 0.000 2.399 44 N HA 0.199 4.939 4.740 -0.001 0.000 0.284 44 N C -0.324 175.377 175.510 0.318 0.000 1.025 44 N CA -0.628 52.579 53.050 0.263 0.000 0.885 44 N CB 2.263 40.815 38.487 0.108 0.000 1.339 44 N HN 0.930 nan 8.380 nan 0.000 0.487 45 K N 1.527 122.102 120.400 0.290 0.000 2.519 45 K HA 0.013 4.333 4.320 -0.001 0.000 0.196 45 K C 0.725 177.392 176.600 0.111 0.000 1.041 45 K CA 1.159 57.591 56.287 0.241 0.000 0.954 45 K CB 0.367 32.999 32.500 0.221 0.000 0.774 45 K HN 0.578 nan 8.250 nan 0.000 0.480 46 E N -1.177 119.073 120.200 0.083 0.000 2.460 46 E HA -0.022 4.328 4.350 -0.001 0.000 0.200 46 E C 0.981 177.579 176.600 -0.004 0.000 1.011 46 E CA 0.927 57.346 56.400 0.031 0.000 0.912 46 E CB 0.853 30.568 29.700 0.025 0.000 0.953 46 E HN 0.431 nan 8.360 nan 0.000 0.494 47 T N -2.014 112.547 114.554 0.011 0.000 2.964 47 T HA 0.672 5.021 4.350 -0.001 0.000 0.161 47 T C 0.419 175.031 174.700 -0.147 0.000 0.859 47 T CA 0.165 62.181 62.100 -0.140 0.000 1.015 47 T CB 0.632 69.414 68.868 -0.143 0.000 2.138 47 T HN 0.047 nan 8.240 nan 0.000 0.367 48 A N -0.159 122.642 122.820 -0.033 0.000 2.515 48 A HA 0.664 4.983 4.320 -0.001 0.000 0.299 48 A C -1.427 176.373 177.584 0.360 0.000 1.179 48 A CA -0.906 51.173 52.037 0.070 0.000 0.656 48 A CB 0.297 19.207 19.000 -0.150 0.000 1.306 48 A HN 0.549 nan 8.150 nan 0.000 0.459 49 I N 1.157 121.895 120.570 0.280 0.000 2.556 49 I HA 0.330 4.499 4.170 -0.001 0.000 0.284 49 I C 1.263 177.415 176.117 0.058 0.000 1.114 49 I CA 1.041 62.459 61.300 0.197 0.000 1.418 49 I CB 0.426 38.508 38.000 0.136 0.000 1.394 49 I HN 0.860 nan 8.210 nan 0.000 0.552 50 G N 4.235 112.779 108.800 -0.427 0.000 3.528 50 G HA2 0.196 4.156 3.960 -0.001 0.000 0.266 50 G HA3 0.196 4.156 3.960 -0.001 0.000 0.266 50 G C -0.210 174.248 174.900 -0.737 0.000 1.004 50 G CA 0.041 44.487 45.100 -1.090 0.000 0.853 50 G HN 0.633 nan 8.290 nan 0.000 0.501 51 D N -0.722 119.435 120.400 -0.406 0.000 2.769 51 D HA 0.499 5.139 4.640 -0.001 0.000 0.219 51 D C -1.829 174.346 176.300 -0.209 0.000 1.245 51 D CA -0.471 53.358 54.000 -0.284 0.000 0.801 51 D CB 2.133 42.772 40.800 -0.269 0.000 1.598 51 D HN 0.003 nan 8.370 nan 0.000 0.485 52 L N 2.742 123.841 121.223 -0.207 0.000 2.470 52 L HA 0.639 4.978 4.340 -0.001 0.000 0.268 52 L C -1.986 174.738 176.870 -0.242 0.000 0.964 52 L CA -0.156 54.553 54.840 -0.219 0.000 0.839 52 L CB 1.777 43.723 42.059 -0.188 0.000 1.276 52 L HN 0.483 nan 8.230 nan 0.000 0.403 53 Q N 4.104 123.738 119.800 -0.277 0.000 2.284 53 Q HA 0.625 4.964 4.340 -0.001 0.000 0.269 53 Q C -2.216 173.589 176.000 -0.326 0.000 1.026 53 Q CA -0.534 55.092 55.803 -0.295 0.000 0.831 53 Q CB 2.652 31.215 28.738 -0.292 0.000 1.322 53 Q HN 0.534 nan 8.270 nan 0.000 0.419 54 V N 2.996 122.705 119.914 -0.341 0.000 2.540 54 V HA 0.465 4.585 4.120 -0.001 0.000 0.302 54 V C -0.157 175.595 176.094 -0.570 0.000 1.035 54 V CA -0.827 61.146 62.300 -0.546 0.000 0.873 54 V CB 1.999 33.336 31.823 -0.810 0.000 0.992 54 V HN 0.583 nan 8.190 nan 0.000 0.428 55 V N 5.394 125.008 119.914 -0.501 0.000 2.353 55 V HA 0.345 4.464 4.120 -0.001 0.000 0.264 55 V C -0.422 175.397 176.094 -0.458 0.000 1.049 55 V CA -0.450 61.620 62.300 -0.384 0.000 0.896 55 V CB -0.062 31.597 31.823 -0.273 0.000 1.025 55 V HN 0.697 nan 8.190 nan 0.000 0.475 56 Y N 2.083 122.215 120.300 -0.281 0.000 2.326 56 Y HA 0.351 4.900 4.550 -0.001 0.000 0.324 56 Y C 0.643 176.372 175.900 -0.286 0.000 1.291 56 Y CA -0.415 57.487 58.100 -0.330 0.000 1.348 56 Y CB 0.730 38.750 38.460 -0.733 0.000 1.294 56 Y HN 0.598 nan 8.280 nan 0.000 0.525 57 D N 1.055 121.389 120.400 -0.109 0.000 2.210 57 D HA 0.341 4.980 4.640 -0.001 0.000 0.249 57 D C -1.649 174.708 176.300 0.095 0.000 1.078 57 D CA -0.353 53.556 54.000 -0.152 0.000 0.875 57 D CB 0.862 41.448 40.800 -0.356 0.000 1.175 57 D HN 0.313 nan 8.370 nan 0.000 0.440 58 L N 3.952 125.247 121.223 0.120 0.000 2.401 58 L HA 0.411 4.751 4.340 -0.001 0.000 0.263 58 L C -0.682 176.257 176.870 0.115 0.000 1.004 58 L CA -0.360 54.580 54.840 0.166 0.000 0.881 58 L CB 0.028 42.214 42.059 0.211 0.000 1.219 58 L HN 0.666 nan 8.230 nan 0.000 0.441 59 N N 3.962 122.726 118.700 0.106 0.000 2.714 59 N HA -0.190 4.549 4.740 -0.001 0.000 0.252 59 N C 0.941 176.512 175.510 0.101 0.000 1.014 59 N CA 0.896 54.001 53.050 0.092 0.000 0.735 59 N CB -1.021 37.503 38.487 0.061 0.000 0.924 59 N HN 1.172 nan 8.380 nan 0.000 0.540 60 G N -1.914 106.967 108.800 0.135 0.000 2.176 60 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.232 60 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.232 60 G C 0.039 175.005 174.900 0.109 0.000 0.986 60 G CA 0.319 45.506 45.100 0.146 0.000 0.643 60 G HN 1.295 nan 8.290 nan 0.000 0.522 61 S N -0.509 115.237 115.700 0.078 0.000 2.599 61 S HA 0.846 5.315 4.470 -0.001 0.000 0.287 61 S C -3.226 171.389 174.600 0.026 0.000 1.105 61 S CA -1.557 56.673 58.200 0.051 0.000 0.899 61 S CB 3.273 66.507 63.200 0.057 0.000 1.100 61 S HN 0.087 nan 8.310 nan 0.000 0.482 62 P HA 0.290 nan 4.420 nan 0.000 0.271 62 P C -1.560 175.765 177.300 0.042 0.000 1.218 62 P CA -0.071 63.005 63.100 -0.040 0.000 0.780 62 P CB 0.021 31.674 31.700 -0.077 0.000 0.901 63 Y N 2.452 122.693 120.300 -0.098 0.000 2.326 63 Y HA 0.372 4.922 4.550 -0.001 0.000 0.329 63 Y C -0.952 174.876 175.900 -0.120 0.000 0.973 63 Y CA -0.988 57.066 58.100 -0.077 0.000 1.162 63 Y CB 1.218 39.649 38.460 -0.048 0.000 1.147 63 Y HN 0.020 nan 8.280 nan 0.000 0.456 64 V N 6.929 126.581 119.914 -0.437 0.000 2.405 64 V HA 0.326 4.445 4.120 -0.001 0.000 0.264 64 V C 0.990 176.908 176.094 -0.294 0.000 1.048 64 V CA 0.083 62.193 62.300 -0.316 0.000 0.966 64 V CB 0.262 31.915 31.823 -0.283 0.000 1.015 64 V HN 0.981 nan 8.190 nan 0.000 0.477 65 G N 3.734 112.493 108.800 -0.068 0.000 2.594 65 G HA2 0.198 4.157 3.960 -0.001 0.000 0.243 65 G HA3 0.198 4.157 3.960 -0.001 0.000 0.243 65 G C -0.066 174.776 174.900 -0.096 0.000 1.229 65 G CA -0.276 44.878 45.100 0.091 0.000 0.843 65 G HN 0.703 nan 8.290 nan 0.000 0.578 66 Q N 0.042 119.794 119.800 -0.081 0.000 2.361 66 Q HA -0.057 4.282 4.340 -0.001 0.000 0.276 66 Q C -0.011 175.607 176.000 -0.637 0.000 1.022 66 Q CA -0.306 55.333 55.803 -0.273 0.000 0.898 66 Q CB 0.330 28.977 28.738 -0.152 0.000 1.246 66 Q HN 0.528 nan 8.270 nan 0.000 0.410 67 N N 2.549 120.958 118.700 -0.485 0.000 2.442 67 N HA 0.004 4.744 4.740 -0.001 0.000 0.265 67 N C -1.392 173.767 175.510 -0.585 0.000 1.138 67 N CA 0.133 52.889 53.050 -0.490 0.000 0.956 67 N CB 0.431 38.752 38.487 -0.276 0.000 1.067 67 N HN 0.418 nan 8.380 nan 0.000 0.474 68 H N 3.180 122.054 119.070 -0.326 0.000 2.724 68 H HA 0.235 4.790 4.556 -0.001 0.000 0.278 68 H C -0.205 174.938 175.328 -0.309 0.000 1.159 68 H CA -0.324 55.477 56.048 -0.412 0.000 1.254 68 H CB 0.496 29.719 29.762 -0.899 0.000 1.412 68 H HN 0.340 nan 8.280 nan 0.000 0.488 69 K N 2.019 122.334 120.400 -0.141 0.000 2.221 69 K HA 0.207 4.526 4.320 -0.001 0.000 0.258 69 K C 0.272 176.760 176.600 -0.186 0.000 0.944 69 K CA -0.514 55.677 56.287 -0.160 0.000 0.823 69 K CB 2.433 34.865 32.500 -0.113 0.000 1.113 69 K HN 0.519 nan 8.250 nan 0.000 0.431 70 S N 2.360 117.908 115.700 -0.253 0.000 2.566 70 S HA -0.008 4.462 4.470 -0.001 0.000 0.280 70 S C 1.152 175.654 174.600 -0.163 0.000 1.343 70 S CA -0.078 57.933 58.200 -0.314 0.000 1.036 70 S CB 0.174 63.233 63.200 -0.235 0.000 0.866 70 S HN 0.425 nan 8.310 nan 0.000 0.526 71 F N 2.425 122.276 119.950 -0.166 0.000 2.365 71 F HA 0.164 4.691 4.527 -0.001 0.000 0.300 71 F C 1.104 176.832 175.800 -0.120 0.000 1.090 71 F CA 0.020 57.906 58.000 -0.189 0.000 1.408 71 F CB -1.095 37.686 39.000 -0.365 0.000 1.060 71 F HN 0.579 nan 8.300 nan 0.000 0.534 72 I N -2.019 118.611 120.570 0.100 0.000 2.924 72 I HA 0.624 4.794 4.170 -0.001 0.000 0.316 72 I C 0.380 176.593 176.117 0.160 0.000 1.014 72 I CA -0.749 60.610 61.300 0.099 0.000 1.106 72 I CB 1.661 39.687 38.000 0.042 0.000 1.311 72 I HN -0.073 nan 8.210 nan 0.000 0.502 73 T N -0.567 114.006 114.554 0.031 0.000 2.937 73 T HA 0.694 5.044 4.350 -0.001 0.000 0.283 73 T C 0.714 175.303 174.700 -0.185 0.000 1.012 73 T CA -0.273 61.832 62.100 0.008 0.000 0.997 73 T CB 1.063 69.931 68.868 0.001 0.000 1.136 73 T HN 1.810 nan 8.240 nan 0.000 0.551 74 G N -0.093 108.628 108.800 -0.132 0.000 2.131 74 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.223 74 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.223 74 G C -0.241 174.491 174.900 -0.279 0.000 0.990 74 G CA -0.463 44.516 45.100 -0.202 0.000 0.671 74 G HN 0.646 nan 8.290 nan 0.000 0.521 75 F N 1.046 120.979 119.950 -0.029 0.000 2.370 75 F HA 0.599 5.125 4.527 -0.001 0.000 0.324 75 F C 1.172 176.871 175.800 -0.168 0.000 1.116 75 F CA -0.115 57.837 58.000 -0.079 0.000 1.123 75 F CB 1.272 40.249 39.000 -0.037 0.000 1.238 75 F HN -0.063 nan 8.300 nan 0.000 0.536 76 T N 4.442 118.910 114.554 -0.143 0.000 2.744 76 T HA 0.287 4.637 4.350 -0.001 0.000 0.291 76 T C -2.510 172.060 174.700 -0.217 0.000 0.957 76 T CA -1.328 60.602 62.100 -0.283 0.000 1.002 76 T CB 0.819 69.344 68.868 -0.571 0.000 0.919 76 T HN 0.211 nan 8.240 nan 0.000 0.468 77 P HA 0.381 nan 4.420 nan 0.000 0.278 77 P C -0.829 176.432 177.300 -0.065 0.000 1.238 77 P CA -0.477 62.577 63.100 -0.076 0.000 0.794 77 P CB 1.203 32.863 31.700 -0.066 0.000 0.955 78 V N 2.066 121.917 119.914 -0.104 0.000 2.841 78 V HA 0.557 4.676 4.120 -0.001 0.000 0.310 78 V C -1.127 174.844 176.094 -0.206 0.000 1.090 78 V CA -0.937 61.265 62.300 -0.163 0.000 0.930 78 V CB 2.090 33.701 31.823 -0.353 0.000 1.014 78 V HN 0.538 nan 8.190 nan 0.000 0.425 79 K N 5.927 126.227 120.400 -0.167 0.000 2.413 79 K HA 0.644 4.964 4.320 -0.001 0.000 0.257 79 K C -1.429 175.059 176.600 -0.186 0.000 0.946 79 K CA -0.720 55.462 56.287 -0.177 0.000 0.823 79 K CB 1.575 34.000 32.500 -0.125 0.000 1.109 79 K HN 0.808 nan 8.250 nan 0.000 0.427 80 I N 3.401 123.805 120.570 -0.277 0.000 2.371 80 I HA 0.148 4.317 4.170 -0.001 0.000 0.282 80 I C -0.513 175.405 176.117 -0.332 0.000 1.031 80 I CA -0.510 60.563 61.300 -0.379 0.000 1.180 80 I CB 1.775 39.424 38.000 -0.584 0.000 1.336 80 I HN 0.441 nan 8.210 nan 0.000 0.467 81 S N 6.948 122.518 115.700 -0.218 0.000 2.404 81 S HA 0.424 4.893 4.470 -0.001 0.000 0.309 81 S C -0.128 174.415 174.600 -0.095 0.000 1.076 81 S CA -0.595 57.523 58.200 -0.137 0.000 1.095 81 S CB 0.444 63.602 63.200 -0.070 0.000 0.972 81 S HN 0.242 nan 8.310 nan 0.000 0.484 82 L N 2.843 124.014 121.223 -0.086 0.000 2.371 82 L HA 0.279 4.619 4.340 -0.001 0.000 0.272 82 L C 0.850 177.776 176.870 0.093 0.000 1.124 82 L CA -0.301 54.546 54.840 0.011 0.000 0.816 82 L CB 0.325 42.410 42.059 0.042 0.000 1.129 82 L HN 0.507 nan 8.230 nan 0.000 0.448 83 D N 2.324 122.792 120.400 0.113 0.000 2.671 83 D HA -0.041 4.598 4.640 -0.001 0.000 0.228 83 D C -0.204 176.182 176.300 0.143 0.000 1.102 83 D CA -0.061 54.007 54.000 0.113 0.000 1.044 83 D CB -0.770 40.080 40.800 0.083 0.000 1.113 83 D HN 0.211 nan 8.370 nan 0.000 0.480 84 F N 2.531 122.507 119.950 0.043 0.000 2.529 84 F HA 0.248 4.775 4.527 -0.001 0.000 0.365 84 F C -1.182 174.653 175.800 0.057 0.000 1.102 84 F CA -1.462 56.574 58.000 0.059 0.000 1.271 84 F CB 1.043 40.068 39.000 0.041 0.000 1.120 84 F HN 0.202 nan 8.300 nan 0.000 0.579 85 P HA 0.066 nan 4.420 nan 0.000 0.275 85 P C 0.825 177.951 177.300 -0.290 0.000 1.310 85 P CA 0.534 62.991 63.100 -1.071 0.000 0.904 85 P CB 0.217 31.191 31.700 -1.209 0.000 1.381 86 S N -0.988 114.647 115.700 -0.108 0.000 2.428 86 S HA -0.045 4.424 4.470 -0.001 0.000 0.230 86 S C 0.868 175.540 174.600 0.121 0.000 1.014 86 S CA 0.183 58.400 58.200 0.028 0.000 0.957 86 S CB -0.454 62.754 63.200 0.013 0.000 0.784 86 S HN 0.258 nan 8.310 nan 0.000 0.499 87 E N 0.455 120.719 120.200 0.106 0.000 2.156 87 E HA 0.487 4.836 4.350 -0.001 0.000 0.279 87 E C -1.393 175.329 176.600 0.204 0.000 0.965 87 E CA -1.012 55.442 56.400 0.090 0.000 0.789 87 E CB 0.871 30.626 29.700 0.091 0.000 1.098 87 E HN 0.592 nan 8.360 nan 0.000 0.397 88 Y N 1.427 121.794 120.300 0.112 0.000 2.571 88 Y HA 0.493 5.042 4.550 -0.001 0.000 0.341 88 Y C -0.924 175.069 175.900 0.154 0.000 1.076 88 Y CA -1.354 56.830 58.100 0.139 0.000 1.029 88 Y CB 0.487 39.021 38.460 0.123 0.000 1.308 88 Y HN 0.285 nan 8.280 nan 0.000 0.461 89 I N 3.712 124.459 120.570 0.295 0.000 2.533 89 I HA 0.084 4.253 4.170 -0.001 0.000 0.284 89 I C 0.789 177.068 176.117 0.270 0.000 1.109 89 I CA 0.361 61.817 61.300 0.259 0.000 1.412 89 I CB 0.877 39.083 38.000 0.342 0.000 1.396 89 I HN 0.835 nan 8.210 nan 0.000 0.543 90 M N 3.998 123.693 119.600 0.159 0.000 2.491 90 M HA 0.251 4.731 4.480 -0.001 0.000 0.259 90 M C 0.377 176.757 176.300 0.134 0.000 1.163 90 M CA 0.515 55.905 55.300 0.150 0.000 1.109 90 M CB 0.415 33.049 32.600 0.055 0.000 1.353 90 M HN 0.557 nan 8.290 nan 0.000 0.500 91 E N 0.760 121.037 120.200 0.129 0.000 2.335 91 E HA 0.458 4.807 4.350 -0.001 0.000 0.280 91 E C -1.818 174.828 176.600 0.076 0.000 0.918 91 E CA -0.463 55.984 56.400 0.079 0.000 0.765 91 E CB 2.895 32.605 29.700 0.017 0.000 1.218 91 E HN -0.112 nan 8.360 nan 0.000 0.425 92 V N 3.033 122.964 119.914 0.029 0.000 2.495 92 V HA 0.642 4.761 4.120 -0.001 0.000 0.298 92 V C -0.278 175.680 176.094 -0.227 0.000 1.031 92 V CA -0.379 61.879 62.300 -0.069 0.000 0.871 92 V CB 1.445 33.340 31.823 0.120 0.000 0.988 92 V HN 0.753 nan 8.190 nan 0.000 0.432 93 S N 2.639 118.089 115.700 -0.416 0.000 2.651 93 S HA 1.032 5.501 4.470 -0.001 0.000 0.279 93 S C -0.345 173.703 174.600 -0.920 0.000 1.148 93 S CA -0.072 57.695 58.200 -0.722 0.000 0.837 93 S CB 2.401 65.292 63.200 -0.516 0.000 1.138 93 S HN 1.532 nan 8.310 nan 0.000 0.478 94 G N -0.331 107.608 108.800 -1.436 0.000 2.348 94 G HA2 0.517 4.476 3.960 -0.001 0.000 0.296 94 G HA3 0.517 4.476 3.960 -0.001 0.000 0.296 94 G C -2.550 171.881 174.900 -0.782 0.000 1.258 94 G CA -0.678 43.910 45.100 -0.854 0.000 0.868 94 G HN 0.680 nan 8.290 nan 0.000 0.488 95 Y N 0.029 120.278 120.300 -0.085 0.000 2.477 95 Y HA 0.648 5.198 4.550 -0.001 0.000 0.347 95 Y C 0.541 176.622 175.900 0.302 0.000 0.981 95 Y CA -0.292 57.873 58.100 0.108 0.000 1.033 95 Y CB 2.825 41.298 38.460 0.021 0.000 1.245 95 Y HN 0.728 nan 8.280 nan 0.000 0.455 96 T N -0.537 114.284 114.554 0.444 0.000 2.888 96 T HA 0.956 5.305 4.350 -0.001 0.000 0.284 96 T C -0.094 174.748 174.700 0.236 0.000 1.017 96 T CA -0.583 61.710 62.100 0.322 0.000 1.022 96 T CB 1.891 70.923 68.868 0.273 0.000 1.013 96 T HN 1.010 nan 8.240 nan 0.000 0.465 97 G N 1.404 110.303 108.800 0.164 0.000 2.495 97 G HA2 0.458 4.418 3.960 -0.001 0.000 0.294 97 G HA3 0.458 4.418 3.960 -0.001 0.000 0.294 97 G C -1.619 173.316 174.900 0.059 0.000 1.397 97 G CA -1.149 44.013 45.100 0.103 0.000 0.790 97 G HN 1.021 nan 8.290 nan 0.000 0.486 98 N N -0.253 118.462 118.700 0.024 0.000 2.472 98 N HA 0.440 5.179 4.740 -0.001 0.000 0.277 98 N C -0.898 174.571 175.510 -0.067 0.000 1.081 98 N CA -0.283 52.766 53.050 -0.001 0.000 0.973 98 N CB 2.301 40.782 38.487 -0.010 0.000 1.105 98 N HN 0.318 nan 8.380 nan 0.000 0.470 99 V N 1.404 121.256 119.914 -0.102 0.000 2.525 99 V HA 0.215 4.334 4.120 -0.001 0.000 0.299 99 V C 0.380 176.407 176.094 -0.112 0.000 1.034 99 V CA -0.868 61.284 62.300 -0.246 0.000 0.863 99 V CB 1.182 32.595 31.823 -0.683 0.000 0.999 99 V HN 0.887 nan 8.190 nan 0.000 0.423 100 S N 3.543 119.199 115.700 -0.074 0.000 3.533 100 S HA -0.217 4.253 4.470 -0.001 0.000 0.347 100 S C 1.411 175.878 174.600 -0.221 0.000 1.101 100 S CA 1.696 59.885 58.200 -0.017 0.000 1.009 100 S CB -1.229 62.101 63.200 0.217 0.000 0.916 100 S HN 2.324 nan 8.310 nan 0.000 0.496 101 G N -1.578 107.080 108.800 -0.237 0.000 2.175 101 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.244 101 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.244 101 G C -0.281 174.362 174.900 -0.428 0.000 0.982 101 G CA 0.299 45.178 45.100 -0.369 0.000 0.641 101 G HN 0.710 nan 8.290 nan 0.000 0.527 102 Y N -0.358 119.982 120.300 0.067 0.000 2.429 102 Y HA 0.614 5.164 4.550 -0.001 0.000 0.342 102 Y C 0.587 176.534 175.900 0.078 0.000 1.004 102 Y CA -1.267 56.893 58.100 0.100 0.000 1.075 102 Y CB 1.966 40.536 38.460 0.183 0.000 1.214 102 Y HN 0.061 nan 8.280 nan 0.000 0.455 103 V N 4.803 124.863 119.914 0.244 0.000 2.470 103 V HA 0.464 4.583 4.120 -0.001 0.000 0.276 103 V C 0.080 176.297 176.094 0.206 0.000 1.040 103 V CA -0.372 62.033 62.300 0.175 0.000 1.008 103 V CB 0.205 32.109 31.823 0.135 0.000 0.990 103 V HN 0.651 nan 8.190 nan 0.000 0.477 104 V N 3.092 123.116 119.914 0.183 0.000 3.182 104 V HA 0.668 4.788 4.120 -0.001 0.000 0.308 104 V C -0.472 175.749 176.094 0.212 0.000 1.240 104 V CA -1.001 61.427 62.300 0.214 0.000 1.063 104 V CB 2.094 34.058 31.823 0.235 0.000 1.076 104 V HN 0.338 nan 8.190 nan 0.000 0.446 105 V N 2.327 122.394 119.914 0.255 0.000 2.408 105 V HA 0.401 4.521 4.120 -0.001 0.000 0.267 105 V C 1.298 177.530 176.094 0.232 0.000 1.047 105 V CA -0.025 62.453 62.300 0.296 0.000 0.937 105 V CB 0.342 32.376 31.823 0.352 0.000 0.999 105 V HN 0.909 nan 8.190 nan 0.000 0.472 106 R N 2.243 122.876 120.500 0.221 0.000 2.189 106 R HA 0.220 4.559 4.340 -0.001 0.000 0.203 106 R C 0.659 177.046 176.300 0.145 0.000 1.012 106 R CA 0.328 56.512 56.100 0.139 0.000 1.015 106 R CB 0.585 30.939 30.300 0.090 0.000 0.938 106 R HN 0.594 nan 8.270 nan 0.000 0.472 107 S N -0.046 115.766 115.700 0.187 0.000 2.537 107 S HA 0.542 5.011 4.470 -0.001 0.000 0.270 107 S C -2.057 172.597 174.600 0.089 0.000 1.142 107 S CA -0.703 57.570 58.200 0.121 0.000 0.870 107 S CB 1.328 64.597 63.200 0.114 0.000 1.112 107 S HN -0.059 nan 8.310 nan 0.000 0.466 108 L N 2.833 124.064 121.223 0.014 0.000 2.431 108 L HA 0.766 5.106 4.340 -0.001 0.000 0.266 108 L C -0.156 176.596 176.870 -0.197 0.000 0.978 108 L CA -0.058 54.704 54.840 -0.130 0.000 0.822 108 L CB 1.853 43.852 42.059 -0.101 0.000 1.310 108 L HN 0.884 nan 8.230 nan 0.000 0.409 109 T N 1.067 115.388 114.554 -0.388 0.000 2.893 109 T HA 0.755 5.104 4.350 -0.001 0.000 0.293 109 T C -1.244 173.196 174.700 -0.433 0.000 1.027 109 T CA -0.317 61.601 62.100 -0.304 0.000 0.988 109 T CB 0.823 69.554 68.868 -0.228 0.000 1.043 109 T HN 0.129 nan 8.240 nan 0.000 0.461 110 F N 2.584 122.605 119.950 0.118 0.000 2.427 110 F HA 0.532 5.058 4.527 -0.001 0.000 0.348 110 F C 0.446 176.356 175.800 0.185 0.000 1.125 110 F CA -0.915 57.187 58.000 0.170 0.000 0.989 110 F CB 2.011 41.138 39.000 0.212 0.000 1.165 110 F HN 0.467 nan 8.300 nan 0.000 0.442 111 K N 3.063 123.609 120.400 0.243 0.000 2.240 111 K HA 0.474 4.793 4.320 -0.001 0.000 0.271 111 K C -0.107 176.587 176.600 0.158 0.000 1.018 111 K CA -0.282 56.092 56.287 0.145 0.000 0.874 111 K CB 1.142 33.666 32.500 0.039 0.000 1.098 111 K HN 0.812 nan 8.250 nan 0.000 0.458 112 T N -0.060 114.576 114.554 0.136 0.000 2.922 112 T HA 0.163 4.513 4.350 -0.001 0.000 0.281 112 T C 1.182 175.832 174.700 -0.085 0.000 1.005 112 T CA -0.675 61.450 62.100 0.042 0.000 0.982 112 T CB 0.795 69.742 68.868 0.132 0.000 1.158 112 T HN 0.646 nan 8.240 nan 0.000 0.566 113 N N 0.463 119.019 118.700 -0.241 0.000 2.520 113 N HA -0.068 4.671 4.740 -0.001 0.000 0.185 113 N C 1.002 176.445 175.510 -0.111 0.000 1.068 113 N CA 0.628 53.548 53.050 -0.216 0.000 0.911 113 N CB -0.199 38.076 38.487 -0.353 0.000 0.961 113 N HN 0.480 nan 8.380 nan 0.000 0.446 114 K N -0.132 120.224 120.400 -0.073 0.000 2.286 114 K HA 0.241 4.560 4.320 -0.001 0.000 0.203 114 K C 0.399 176.950 176.600 -0.081 0.000 1.078 114 K CA 0.631 56.890 56.287 -0.048 0.000 0.957 114 K CB 0.706 33.203 32.500 -0.005 0.000 1.018 114 K HN 0.134 nan 8.250 nan 0.000 0.484 115 K N 0.793 121.122 120.400 -0.120 0.000 2.509 115 K HA 0.369 4.688 4.320 -0.001 0.000 0.266 115 K C -0.807 175.605 176.600 -0.313 0.000 0.987 115 K CA -0.471 55.639 56.287 -0.296 0.000 0.868 115 K CB 2.015 34.153 32.500 -0.603 0.000 1.421 115 K HN -0.213 nan 8.250 nan 0.000 0.444 116 T N 1.792 116.143 114.554 -0.339 0.000 2.771 116 T HA 0.445 4.794 4.350 -0.001 0.000 0.281 116 T C -0.970 173.530 174.700 -0.333 0.000 0.982 116 T CA -0.388 61.578 62.100 -0.224 0.000 0.978 116 T CB 0.039 68.824 68.868 -0.138 0.000 0.930 116 T HN 0.231 nan 8.240 nan 0.000 0.447 117 Y N 1.976 122.312 120.300 0.060 0.000 2.342 117 Y HA 0.610 5.160 4.550 -0.001 0.000 0.338 117 Y C 0.999 176.808 175.900 -0.151 0.000 0.965 117 Y CA -0.179 57.981 58.100 0.100 0.000 1.159 117 Y CB 1.372 40.024 38.460 0.320 0.000 1.157 117 Y HN 1.078 nan 8.280 nan 0.000 0.486 118 G N 3.438 111.922 108.800 -0.527 0.000 2.409 118 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.421 118 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.421 118 G C -3.031 171.566 174.900 -0.505 0.000 1.259 118 G CA -1.431 43.033 45.100 -1.060 0.000 1.011 118 G HN 0.469 nan 8.290 nan 0.000 0.497 119 P HA 0.488 nan 4.420 nan 0.000 0.271 119 P C -1.373 175.562 177.300 -0.609 0.000 1.218 119 P CA 0.111 62.952 63.100 -0.431 0.000 0.780 119 P CB 0.322 31.888 31.700 -0.225 0.000 0.901 120 Y N 0.855 121.027 120.300 -0.213 0.000 2.331 120 Y HA 0.557 5.107 4.550 -0.000 0.000 0.338 120 Y C 1.373 177.012 175.900 -0.434 0.000 0.976 120 Y CA 0.518 58.328 58.100 -0.483 0.000 1.137 120 Y CB 1.409 39.675 38.460 -0.325 0.000 1.172 120 Y HN 0.922 nan 8.280 nan 0.000 0.478 121 G N 0.601 109.110 108.800 -0.485 0.000 2.472 121 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.205 121 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.205 121 G C -1.713 173.155 174.900 -0.053 0.000 1.270 121 G CA -0.826 44.233 45.100 -0.067 0.000 0.974 121 G HN 0.548 nan 8.290 nan 0.000 0.542 122 V N 1.395 121.302 119.914 -0.011 0.000 2.364 122 V HA 0.513 4.632 4.120 -0.001 0.000 0.272 122 V C 1.213 177.188 176.094 -0.199 0.000 1.036 122 V CA 0.451 62.702 62.300 -0.082 0.000 0.880 122 V CB 0.986 32.774 31.823 -0.058 0.000 0.991 122 V HN 1.414 nan 8.190 nan 0.000 0.460 123 T N 0.788 115.143 114.554 -0.332 0.000 4.313 123 T HA 0.306 4.655 4.350 -0.001 0.000 0.272 123 T C 0.182 174.248 174.700 -1.057 0.000 1.298 123 T CA -0.147 61.485 62.100 -0.781 0.000 1.124 123 T CB -0.120 68.449 68.868 -0.499 0.000 1.352 123 T HN 0.603 nan 8.240 nan 0.000 1.013 124 S N 0.725 115.943 115.700 -0.804 0.000 2.548 124 S HA 0.802 5.271 4.470 -0.001 0.000 0.276 124 S C 0.266 174.783 174.600 -0.138 0.000 1.129 124 S CA 0.432 58.378 58.200 -0.424 0.000 0.931 124 S CB 1.167 64.240 63.200 -0.211 0.000 1.068 124 S HN 1.485 nan 8.310 nan 0.000 0.480 125 G N 2.435 111.260 108.800 0.042 0.000 2.358 125 G HA2 -0.023 3.936 3.960 -0.001 0.000 0.198 125 G HA3 -0.023 3.936 3.960 -0.001 0.000 0.198 125 G C -0.690 174.404 174.900 0.324 0.000 1.220 125 G CA -0.182 45.029 45.100 0.185 0.000 1.187 125 G HN 1.111 nan 8.290 nan 0.000 0.544 126 T N 4.531 119.262 114.554 0.295 0.000 2.749 126 T HA 0.640 4.990 4.350 -0.001 0.000 0.287 126 T C -2.291 172.467 174.700 0.096 0.000 0.970 126 T CA -0.515 61.705 62.100 0.200 0.000 0.980 126 T CB 1.974 70.938 68.868 0.159 0.000 0.924 126 T HN 0.548 nan 8.240 nan 0.000 0.456 127 P HA 0.452 nan 4.420 nan 0.000 0.276 127 P C -0.992 176.200 177.300 -0.180 0.000 1.244 127 P CA -0.563 62.175 63.100 -0.605 0.000 0.801 127 P CB 0.548 31.825 31.700 -0.705 0.000 1.006 128 F N -0.624 119.121 119.950 -0.342 0.000 2.626 128 F HA 0.719 5.246 4.527 -0.001 0.000 0.311 128 F C -1.162 174.420 175.800 -0.362 0.000 1.088 128 F CA -1.188 56.643 58.000 -0.282 0.000 0.949 128 F CB 1.698 40.488 39.000 -0.349 0.000 1.322 128 F HN 0.459 nan 8.300 nan 0.000 0.461 129 N N 1.510 120.092 118.700 -0.198 0.000 2.371 129 N HA 0.563 5.303 4.740 -0.001 0.000 0.280 129 N C -2.527 172.908 175.510 -0.126 0.000 1.084 129 N CA -1.000 51.895 53.050 -0.258 0.000 0.892 129 N CB 2.445 40.788 38.487 -0.239 0.000 1.653 129 N HN 0.969 nan 8.380 nan 0.000 0.480 130 L N 2.064 123.204 121.223 -0.138 0.000 2.384 130 L HA 0.655 4.995 4.340 -0.001 0.000 0.261 130 L C -2.771 174.107 176.870 0.012 0.000 1.024 130 L CA -1.634 53.185 54.840 -0.035 0.000 0.899 130 L CB 1.103 43.129 42.059 -0.055 0.000 1.243 130 L HN 0.547 nan 8.230 nan 0.000 0.449 131 P HA 0.388 nan 4.420 nan 0.000 0.284 131 P C -0.927 176.416 177.300 0.073 0.000 1.253 131 P CA -0.096 63.029 63.100 0.043 0.000 0.800 131 P CB 1.375 33.090 31.700 0.025 0.000 0.961 132 I N 1.824 122.450 120.570 0.093 0.000 2.410 132 I HA 0.257 4.426 4.170 -0.001 0.000 0.286 132 I C 1.483 177.661 176.117 0.103 0.000 1.009 132 I CA -0.328 61.035 61.300 0.106 0.000 1.111 132 I CB 2.142 40.225 38.000 0.138 0.000 1.262 132 I HN 0.405 nan 8.210 nan 0.000 0.443 133 E N 4.361 124.610 120.200 0.082 0.000 2.122 133 E HA -0.007 4.343 4.350 -0.001 0.000 0.190 133 E C 0.173 176.820 176.600 0.077 0.000 0.977 133 E CA 0.654 57.099 56.400 0.074 0.000 0.820 133 E CB 0.464 30.197 29.700 0.054 0.000 0.770 133 E HN 0.614 nan 8.360 nan 0.000 0.462 134 N N -0.746 117.995 118.700 0.069 0.000 2.478 134 N HA 0.446 5.185 4.740 -0.001 0.000 0.291 134 N C -1.073 174.468 175.510 0.051 0.000 1.090 134 N CA 0.523 53.606 53.050 0.054 0.000 0.911 134 N CB 1.989 40.498 38.487 0.037 0.000 1.546 134 N HN 0.276 nan 8.380 nan 0.000 0.500 135 G N 0.842 109.665 108.800 0.039 0.000 2.343 135 G HA2 0.160 4.120 3.960 -0.001 0.000 0.465 135 G HA3 0.160 4.120 3.960 -0.001 0.000 0.465 135 G C -2.152 172.779 174.900 0.051 0.000 1.282 135 G CA -0.864 44.259 45.100 0.037 0.000 0.996 135 G HN 0.532 nan 8.290 nan 0.000 0.521 136 L N -0.511 120.751 121.223 0.066 0.000 2.434 136 L HA 0.617 4.957 4.340 -0.001 0.000 0.260 136 L C -0.072 176.877 176.870 0.131 0.000 0.983 136 L CA -0.992 53.908 54.840 0.101 0.000 0.820 136 L CB 2.369 44.467 42.059 0.065 0.000 1.361 136 L HN 0.566 nan 8.230 nan 0.000 0.410 137 I N 2.428 123.099 120.570 0.168 0.000 2.396 137 I HA 0.077 4.247 4.170 -0.001 0.000 0.289 137 I C 0.870 177.089 176.117 0.170 0.000 1.056 137 I CA -0.041 61.344 61.300 0.142 0.000 1.365 137 I CB 1.146 39.231 38.000 0.142 0.000 1.407 137 I HN 0.453 nan 8.210 nan 0.000 0.509 138 V N 2.540 122.551 119.914 0.162 0.000 3.346 138 V HA 0.710 4.830 4.120 -0.001 0.000 0.309 138 V C 0.375 176.606 176.094 0.229 0.000 1.457 138 V CA 0.122 62.548 62.300 0.210 0.000 1.069 138 V CB -0.035 31.868 31.823 0.133 0.000 0.944 138 V HN 0.833 nan 8.190 nan 0.000 0.449 139 G N -0.317 108.610 108.800 0.212 0.000 2.411 139 G HA2 0.573 4.532 3.960 -0.001 0.000 0.295 139 G HA3 0.573 4.532 3.960 -0.001 0.000 0.295 139 G C -1.918 173.139 174.900 0.261 0.000 1.542 139 G CA -0.591 44.668 45.100 0.265 0.000 0.814 139 G HN 0.083 nan 8.290 nan 0.000 0.557 140 F N 0.537 120.877 119.950 0.649 0.000 2.563 140 F HA 0.779 5.305 4.527 -0.001 0.000 0.316 140 F C 0.446 176.594 175.800 0.580 0.000 1.076 140 F CA -0.638 57.745 58.000 0.639 0.000 0.921 140 F CB 3.001 42.375 39.000 0.623 0.000 1.209 140 F HN 0.669 nan 8.300 nan 0.000 0.462 141 K N 0.859 121.596 120.400 0.562 0.000 2.533 141 K HA 0.971 5.290 4.320 -0.001 0.000 0.272 141 K C -0.827 175.576 176.600 -0.329 0.000 0.985 141 K CA -1.008 55.316 56.287 0.061 0.000 0.876 141 K CB 2.620 35.163 32.500 0.072 0.000 1.452 141 K HN 0.841 nan 8.250 nan 0.000 0.439 142 G N -0.012 108.098 108.800 -1.149 0.000 2.452 142 G HA2 0.303 4.262 3.960 -0.001 0.000 0.224 142 G HA3 0.303 4.262 3.960 -0.001 0.000 0.224 142 G C -1.671 172.734 174.900 -0.825 0.000 1.208 142 G CA -0.141 44.527 45.100 -0.719 0.000 0.946 142 G HN 0.690 nan 8.290 nan 0.000 0.481 143 S N -0.863 114.678 115.700 -0.265 0.000 2.546 143 S HA 0.746 5.215 4.470 -0.001 0.000 0.272 143 S C -1.632 173.085 174.600 0.195 0.000 1.140 143 S CA -0.403 57.796 58.200 -0.001 0.000 0.920 143 S CB 1.333 64.529 63.200 -0.007 0.000 1.083 143 S HN 1.288 nan 8.310 nan 0.000 0.476 144 I N 3.907 124.593 120.570 0.195 0.000 2.569 144 I HA 0.743 4.913 4.170 -0.001 0.000 0.290 144 I C 0.336 176.341 176.117 -0.186 0.000 1.088 144 I CA -0.168 61.166 61.300 0.056 0.000 1.047 144 I CB 1.637 39.676 38.000 0.064 0.000 1.237 144 I HN 0.795 nan 8.210 nan 0.000 0.421 145 G N 4.462 113.056 108.800 -0.343 0.000 2.665 145 G HA2 0.082 4.041 3.960 -0.001 0.000 0.204 145 G HA3 0.082 4.041 3.960 -0.001 0.000 0.204 145 G C 0.263 174.461 174.900 -1.171 0.000 1.883 145 G CA 0.175 44.775 45.100 -0.833 0.000 0.734 145 G HN 0.562 nan 8.290 nan 0.000 0.811 146 Y N -0.630 119.241 120.300 -0.715 0.000 2.220 146 Y HA 0.151 4.700 4.550 -0.001 0.000 0.291 146 Y C 1.063 176.389 175.900 -0.956 0.000 1.129 146 Y CA 0.817 58.382 58.100 -0.893 0.000 1.161 146 Y CB 0.228 37.927 38.460 -1.268 0.000 0.997 146 Y HN 0.140 nan 8.280 nan 0.000 0.522 147 W N -1.540 119.841 121.300 0.135 0.000 3.040 147 W HA 0.370 5.030 4.660 -0.000 0.000 0.344 147 W C -1.224 175.315 176.519 0.034 0.000 1.201 147 W CA -1.796 55.607 57.345 0.097 0.000 1.119 147 W CB 0.638 30.214 29.460 0.195 0.000 1.478 147 W HN -0.471 nan 8.180 nan 0.000 0.586 148 L N 2.889 124.285 121.223 0.287 0.000 2.565 148 L HA 0.071 4.410 4.340 -0.001 0.000 0.275 148 L C 1.012 178.046 176.870 0.273 0.000 1.137 148 L CA 0.980 55.959 54.840 0.231 0.000 0.915 148 L CB -0.181 41.995 42.059 0.195 0.000 1.232 148 L HN 0.238 nan 8.230 nan 0.000 0.473 149 D N 3.706 124.243 120.400 0.229 0.000 2.123 149 D HA -0.013 4.626 4.640 -0.001 0.000 0.200 149 D C 0.511 176.929 176.300 0.196 0.000 0.976 149 D CA 1.348 55.470 54.000 0.203 0.000 0.831 149 D CB 0.142 41.023 40.800 0.135 0.000 0.974 149 D HN 0.671 nan 8.370 nan 0.000 0.469 150 C N -0.883 118.537 119.300 0.199 0.000 3.311 150 C HA 0.791 5.250 4.460 -0.001 0.000 0.325 150 C C -1.459 173.712 174.990 0.303 0.000 1.352 150 C CA -1.405 57.728 59.018 0.191 0.000 1.308 150 C CB 1.042 28.810 27.740 0.046 0.000 1.619 150 C HN 0.241 nan 8.230 nan 0.000 0.469 151 F N -0.023 119.978 119.950 0.084 0.000 2.678 151 F HA 0.870 5.396 4.527 -0.001 0.000 0.308 151 F C -0.752 175.150 175.800 0.169 0.000 1.118 151 F CA -0.597 57.485 58.000 0.136 0.000 0.959 151 F CB 1.068 40.249 39.000 0.303 0.000 1.305 151 F HN 0.772 nan 8.300 nan 0.000 0.443 152 S N 2.224 117.970 115.700 0.077 0.000 2.667 152 S HA 0.835 5.305 4.470 -0.001 0.000 0.292 152 S C -1.092 173.611 174.600 0.172 0.000 1.126 152 S CA -0.976 57.189 58.200 -0.059 0.000 0.881 152 S CB 2.005 65.092 63.200 -0.189 0.000 1.132 152 S HN 0.703 nan 8.310 nan 0.000 0.492 153 M N 1.646 121.289 119.600 0.072 0.000 2.393 153 M HA 0.450 4.930 4.480 -0.001 0.000 0.299 153 M C -1.823 174.465 176.300 -0.020 0.000 1.103 153 M CA -0.488 54.841 55.300 0.047 0.000 0.910 153 M CB 1.730 34.380 32.600 0.083 0.000 1.659 153 M HN 0.597 nan 8.290 nan 0.000 0.445 154 Y N 2.354 122.626 120.300 -0.047 0.000 2.335 154 Y HA 0.466 5.015 4.550 -0.001 0.000 0.331 154 Y C -0.496 175.401 175.900 -0.006 0.000 1.094 154 Y CA -0.295 57.792 58.100 -0.021 0.000 1.253 154 Y CB 0.629 39.077 38.460 -0.020 0.000 1.203 154 Y HN 0.400 nan 8.280 nan 0.000 0.508 155 L N 2.460 123.766 121.223 0.139 0.000 2.365 155 L HA 0.629 4.968 4.340 -0.001 0.000 0.273 155 L C -0.273 176.651 176.870 0.091 0.000 1.000 155 L CA -0.439 54.464 54.840 0.106 0.000 0.819 155 L CB 1.998 44.104 42.059 0.079 0.000 1.284 155 L HN 0.613 nan 8.230 nan 0.000 0.418 156 S N 1.676 117.423 115.700 0.079 0.000 2.588 156 S HA 0.776 5.245 4.470 -0.001 0.000 0.275 156 S C -0.841 173.782 174.600 0.039 0.000 1.130 156 S CA -0.483 57.750 58.200 0.055 0.000 0.855 156 S CB 1.044 64.275 63.200 0.052 0.000 1.116 156 S HN 0.320 nan 8.310 nan 0.000 0.472 157 L N 0.000 121.237 121.223 0.024 0.000 2.949 157 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 157 L CA 0.000 54.846 54.840 0.010 0.000 0.813 157 L CB 0.000 42.063 42.059 0.006 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502