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 3mk3_1_g DATA FIRST_RESID 1 DATA SEQUENCE MNIIKANVAA PDARVAITIA RFNQFINDSL LDGAVDALTR IGQVKDDNIT DATA SEQUENCE VVWVPGAYEL PLATEALAKS GKYDAVVALG TVIRGGTAHF EYVAGGASNG DATA SEQUENCE LASVAQDSGV PVAFGVLTTE SIEQAIERAG TKAGNKGAEA ALTALEMINV DATA SEQUENCE LKAI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 N N 5.054 123.753 118.700 -0.001 0.000 2.524 2 N HA 0.802 5.542 4.740 -0.000 0.000 0.283 2 N C -1.330 174.180 175.510 -0.001 0.000 1.142 2 N CA -0.672 52.377 53.050 -0.001 0.000 0.984 2 N CB 1.564 40.050 38.487 -0.001 0.000 1.155 2 N HN 0.634 nan 8.380 nan 0.000 0.467 3 I N 0.990 121.560 120.570 -0.001 0.000 2.730 3 I HA 0.363 4.533 4.170 -0.000 0.000 0.298 3 I C -0.717 175.400 176.117 -0.000 0.000 1.089 3 I CA -1.005 60.294 61.300 -0.001 0.000 1.041 3 I CB 2.193 40.193 38.000 -0.000 0.000 1.235 3 I HN 0.516 nan 8.210 nan 0.000 0.423 4 I N 5.255 125.825 120.570 -0.000 0.000 2.411 4 I HA 0.343 4.513 4.170 -0.000 0.000 0.284 4 I C -0.627 175.490 176.117 0.000 0.000 1.012 4 I CA -0.671 60.629 61.300 -0.000 0.000 1.119 4 I CB 1.123 39.123 38.000 -0.000 0.000 1.261 4 I HN 0.369 nan 8.210 nan 0.000 0.448 5 K N 5.570 125.970 120.400 0.000 0.000 2.274 5 K HA 0.772 5.092 4.320 -0.000 0.000 0.262 5 K C -0.501 176.099 176.600 0.001 0.000 0.961 5 K CA -0.532 55.755 56.287 0.001 0.000 0.833 5 K CB 2.836 35.336 32.500 0.001 0.000 1.102 5 K HN 0.628 nan 8.250 nan 0.000 0.436 6 A N 2.759 125.580 122.820 0.001 0.000 2.256 6 A HA 0.366 4.686 4.320 -0.000 0.000 0.318 6 A C -0.399 177.186 177.584 0.002 0.000 1.103 6 A CA -0.705 51.333 52.037 0.002 0.000 0.860 6 A CB 0.707 19.708 19.000 0.002 0.000 1.182 6 A HN 0.870 nan 8.150 nan 0.000 0.501 7 N N -0.728 117.973 118.700 0.002 0.000 2.404 7 N HA 0.364 5.104 4.740 -0.000 0.000 0.297 7 N C 0.662 176.173 175.510 0.002 0.000 1.163 7 N CA -0.057 52.994 53.050 0.001 0.000 0.864 7 N CB 1.958 40.446 38.487 0.001 0.000 1.247 7 N HN 0.482 nan 8.380 nan 0.000 0.510 8 V N -0.712 119.203 119.914 0.001 0.000 3.235 8 V HA 0.354 4.474 4.120 -0.000 0.000 0.259 8 V C 0.903 176.998 176.094 0.001 0.000 1.133 8 V CA 0.220 62.520 62.300 0.001 0.000 1.128 8 V CB -0.762 31.061 31.823 -0.000 0.000 0.757 8 V HN 0.586 nan 8.190 nan 0.000 0.469 9 A N 0.682 123.502 122.820 0.001 0.000 2.409 9 A HA 0.787 5.107 4.320 -0.000 0.000 0.262 9 A C 0.401 177.987 177.584 0.003 0.000 1.113 9 A CA 0.463 52.501 52.037 0.002 0.000 0.790 9 A CB 0.069 19.070 19.000 0.001 0.000 1.046 9 A HN 1.737 nan 8.150 nan 0.000 0.496 10 A N 4.619 127.441 122.820 0.004 0.000 2.913 10 A HA 0.569 4.889 4.320 -0.000 0.000 0.284 10 A C -2.122 175.465 177.584 0.006 0.000 1.273 10 A CA -0.450 51.590 52.037 0.005 0.000 0.899 10 A CB 0.553 19.557 19.000 0.006 0.000 1.444 10 A HN 0.510 nan 8.150 nan 0.000 0.586 11 P HA -0.044 nan 4.420 nan 0.000 0.218 11 P C 0.280 177.584 177.300 0.008 0.000 1.152 11 P CA 1.119 64.222 63.100 0.006 0.000 0.826 11 P CB 0.251 31.954 31.700 0.004 0.000 0.790 12 D N 0.051 120.455 120.400 0.006 0.000 2.332 12 D HA 0.173 4.813 4.640 -0.000 0.000 0.244 12 D C 0.792 177.097 176.300 0.009 0.000 1.136 12 D CA 0.236 54.239 54.000 0.006 0.000 0.884 12 D CB -0.176 40.626 40.800 0.003 0.000 0.906 12 D HN 0.169 nan 8.370 nan 0.000 0.520 13 A N 0.299 123.128 122.820 0.014 0.000 2.293 13 A HA 0.721 5.041 4.320 -0.000 0.000 0.302 13 A C 0.593 178.199 177.584 0.037 0.000 1.119 13 A CA -0.503 51.548 52.037 0.023 0.000 0.823 13 A CB 0.601 19.615 19.000 0.024 0.000 1.097 13 A HN 0.202 nan 8.150 nan 0.000 0.491 14 R N 1.038 121.572 120.500 0.057 0.000 2.360 14 R HA 0.637 4.977 4.340 -0.000 0.000 0.318 14 R C -1.246 175.172 176.300 0.198 0.000 0.950 14 R CA -0.425 55.740 56.100 0.108 0.000 0.837 14 R CB 0.786 31.125 30.300 0.065 0.000 1.165 14 R HN 0.942 nan 8.270 nan 0.000 0.458 15 V N 1.213 121.224 119.914 0.163 0.000 2.628 15 V HA 0.869 4.989 4.120 -0.000 0.000 0.306 15 V C 0.146 176.203 176.094 -0.062 0.000 1.045 15 V CA -0.971 61.373 62.300 0.073 0.000 0.905 15 V CB 1.953 33.781 31.823 0.008 0.000 0.997 15 V HN 1.111 nan 8.190 nan 0.000 0.436 16 A N 5.472 128.117 122.820 -0.292 0.000 2.303 16 A HA 0.864 5.184 4.320 -0.000 0.000 0.320 16 A C -0.731 176.666 177.584 -0.311 0.000 1.192 16 A CA -0.483 51.236 52.037 -0.531 0.000 0.821 16 A CB 0.536 18.873 19.000 -1.105 0.000 1.188 16 A HN 0.760 nan 8.150 nan 0.000 0.492 17 I N 2.522 122.930 120.570 -0.271 0.000 2.354 17 I HA 0.350 4.519 4.170 -0.000 0.000 0.292 17 I C 0.187 176.136 176.117 -0.279 0.000 0.989 17 I CA -0.299 60.854 61.300 -0.245 0.000 1.188 17 I CB 2.149 40.010 38.000 -0.232 0.000 1.342 17 I HN 0.708 nan 8.210 nan 0.000 0.457 18 T N 5.018 119.421 114.554 -0.251 0.000 2.770 18 T HA 0.670 5.020 4.350 -0.000 0.000 0.283 18 T C -0.377 174.160 174.700 -0.272 0.000 0.988 18 T CA -0.587 61.368 62.100 -0.241 0.000 0.957 18 T CB 1.322 70.091 68.868 -0.165 0.000 0.930 18 T HN 0.293 nan 8.240 nan 0.000 0.443 19 I N 2.188 122.537 120.570 -0.369 0.000 2.569 19 I HA 0.592 4.762 4.170 -0.000 0.000 0.296 19 I C 0.241 176.275 176.117 -0.139 0.000 1.028 19 I CA -1.425 59.649 61.300 -0.377 0.000 1.082 19 I CB 2.035 39.544 38.000 -0.819 0.000 1.264 19 I HN 0.866 nan 8.210 nan 0.000 0.429 20 A N 5.817 128.629 122.820 -0.012 0.000 2.328 20 A HA 0.348 4.668 4.320 -0.000 0.000 0.284 20 A C 1.149 178.923 177.584 0.317 0.000 1.160 20 A CA -0.567 51.562 52.037 0.153 0.000 0.818 20 A CB 0.397 19.469 19.000 0.120 0.000 1.087 20 A HN 0.928 nan 8.150 nan 0.000 0.504 21 R N 2.542 123.301 120.500 0.431 0.000 2.119 21 R HA 0.001 4.341 4.340 -0.000 0.000 0.222 21 R C 0.167 176.686 176.300 0.366 0.000 1.088 21 R CA 0.261 56.628 56.100 0.446 0.000 0.984 21 R CB -0.220 30.242 30.300 0.270 0.000 0.884 21 R HN 0.461 nan 8.270 nan 0.000 0.447 22 F N 3.857 123.898 119.950 0.152 0.000 2.612 22 F HA -0.005 4.522 4.527 -0.000 0.000 0.389 22 F C 0.120 175.998 175.800 0.130 0.000 1.055 22 F CA 0.246 58.319 58.000 0.121 0.000 1.232 22 F CB -0.182 38.885 39.000 0.111 0.000 1.044 22 F HN 0.325 nan 8.300 nan 0.000 0.560 23 N N 2.422 121.471 118.700 0.582 0.000 2.882 23 N HA -0.280 4.460 4.740 -0.000 0.000 0.249 23 N C 1.425 177.094 175.510 0.264 0.000 1.079 23 N CA 1.207 54.416 53.050 0.264 0.000 0.800 23 N CB -1.339 37.157 38.487 0.015 0.000 1.124 23 N HN 0.849 nan 8.380 nan 0.000 0.557 24 Q N -0.723 119.256 119.800 0.299 0.000 2.248 24 Q HA -0.162 4.178 4.340 -0.000 0.000 0.208 24 Q C 1.792 177.932 176.000 0.233 0.000 0.984 24 Q CA 1.579 57.548 55.803 0.276 0.000 0.875 24 Q CB -0.546 28.344 28.738 0.252 0.000 0.910 24 Q HN 0.467 nan 8.270 nan 0.000 0.433 25 F N 0.889 120.905 119.950 0.109 0.000 2.184 25 F HA -0.202 4.325 4.527 -0.000 0.000 0.301 25 F C 1.559 177.399 175.800 0.066 0.000 1.076 25 F CA 1.580 59.627 58.000 0.077 0.000 1.295 25 F CB 0.033 39.072 39.000 0.066 0.000 1.026 25 F HN 0.117 nan 8.300 nan 0.000 0.494 26 I N -0.588 120.162 120.570 0.299 0.000 2.556 26 I HA -0.181 3.988 4.170 -0.000 0.000 0.251 26 I C 1.900 178.064 176.117 0.077 0.000 1.105 26 I CA 0.443 61.850 61.300 0.179 0.000 1.436 26 I CB -0.474 37.634 38.000 0.181 0.000 1.139 26 I HN -0.040 nan 8.210 nan 0.000 0.438 27 N N 1.161 119.922 118.700 0.102 0.000 2.258 27 N HA -0.210 4.530 4.740 -0.000 0.000 0.187 27 N C 1.271 176.818 175.510 0.062 0.000 1.012 27 N CA 1.319 54.410 53.050 0.068 0.000 0.870 27 N CB -0.461 38.092 38.487 0.111 0.000 0.977 27 N HN 0.337 nan 8.380 nan 0.000 0.434 28 D N -0.046 120.408 120.400 0.090 0.000 2.097 28 D HA -0.095 4.545 4.640 -0.000 0.000 0.195 28 D C 1.877 178.181 176.300 0.007 0.000 0.989 28 D CA 0.876 54.924 54.000 0.081 0.000 0.827 28 D CB -0.333 40.485 40.800 0.030 0.000 0.966 28 D HN 0.120 nan 8.370 nan 0.000 0.456 29 S N -0.352 115.328 115.700 -0.033 0.000 2.383 29 S HA -0.095 4.375 4.470 -0.000 0.000 0.227 29 S C 1.911 176.494 174.600 -0.029 0.000 1.026 29 S CA 0.213 58.389 58.200 -0.039 0.000 0.981 29 S CB -0.194 62.976 63.200 -0.050 0.000 0.818 29 S HN 0.024 nan 8.310 nan 0.000 0.472 30 L N 1.445 122.652 121.223 -0.026 0.000 2.013 30 L HA -0.066 4.274 4.340 -0.000 0.000 0.212 30 L C 2.245 179.077 176.870 -0.062 0.000 1.073 30 L CA 1.531 56.345 54.840 -0.044 0.000 0.753 30 L CB -1.120 40.908 42.059 -0.051 0.000 0.890 30 L HN 0.366 nan 8.230 nan 0.000 0.432 31 L N -0.372 120.810 121.223 -0.068 0.000 1.943 31 L HA -0.241 4.099 4.340 -0.000 0.000 0.215 31 L C 2.223 179.062 176.870 -0.051 0.000 1.074 31 L CA 1.963 56.751 54.840 -0.085 0.000 0.759 31 L CB -1.297 40.711 42.059 -0.084 0.000 0.888 31 L HN 0.323 nan 8.230 nan 0.000 0.433 32 D N -0.225 120.160 120.400 -0.026 0.000 2.242 32 D HA -0.249 4.391 4.640 -0.000 0.000 0.190 32 D C 2.036 178.322 176.300 -0.024 0.000 1.012 32 D CA 1.701 55.690 54.000 -0.018 0.000 0.875 32 D CB -0.867 39.923 40.800 -0.016 0.000 0.922 32 D HN 0.569 nan 8.370 nan 0.000 0.448 33 G N 0.648 109.431 108.800 -0.029 0.000 2.480 33 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 33 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 33 G C 1.753 176.634 174.900 -0.032 0.000 1.200 33 G CA 2.000 47.084 45.100 -0.027 0.000 0.782 33 G HN 0.471 nan 8.290 nan 0.000 0.554 34 A N 0.161 122.954 122.820 -0.045 0.000 1.859 34 A HA -0.035 4.285 4.320 -0.000 0.000 0.217 34 A C 2.663 180.221 177.584 -0.044 0.000 1.198 34 A CA 2.609 54.615 52.037 -0.051 0.000 0.629 34 A CB -0.959 17.995 19.000 -0.076 0.000 0.830 34 A HN 0.427 nan 8.150 nan 0.000 0.446 35 V N 0.702 120.589 119.914 -0.045 0.000 2.252 35 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 35 V C 2.331 178.412 176.094 -0.021 0.000 1.056 35 V CA 2.722 65.002 62.300 -0.033 0.000 1.022 35 V CB -1.242 30.565 31.823 -0.026 0.000 0.641 35 V HN 0.790 nan 8.190 nan 0.000 0.445 36 D N 0.393 120.782 120.400 -0.018 0.000 2.106 36 D HA -0.212 4.428 4.640 -0.000 0.000 0.191 36 D C 2.082 178.375 176.300 -0.012 0.000 0.997 36 D CA 1.841 55.834 54.000 -0.012 0.000 0.834 36 D CB -0.275 40.518 40.800 -0.011 0.000 0.956 36 D HN 0.394 nan 8.370 nan 0.000 0.448 37 A N 0.519 123.330 122.820 -0.016 0.000 1.863 37 A HA -0.247 4.072 4.320 -0.000 0.000 0.218 37 A C 2.442 180.018 177.584 -0.012 0.000 1.233 37 A CA 2.083 54.111 52.037 -0.014 0.000 0.655 37 A CB -1.372 17.617 19.000 -0.018 0.000 0.839 37 A HN 0.433 nan 8.150 nan 0.000 0.454 38 L N -0.742 120.471 121.223 -0.016 0.000 1.987 38 L HA -0.320 4.020 4.340 -0.000 0.000 0.230 38 L C 3.123 179.989 176.870 -0.007 0.000 1.089 38 L CA 2.707 57.539 54.840 -0.013 0.000 0.802 38 L CB -1.318 40.730 42.059 -0.018 0.000 0.905 38 L HN 0.793 nan 8.230 nan 0.000 0.441 39 T N -1.901 112.649 114.554 -0.006 0.000 2.564 39 T HA -0.296 4.054 4.350 -0.000 0.000 0.259 39 T C 1.927 176.626 174.700 -0.002 0.000 1.087 39 T CA 1.382 63.481 62.100 -0.002 0.000 1.184 39 T CB -0.556 68.311 68.868 -0.001 0.000 0.864 39 T HN 0.280 nan 8.240 nan 0.000 0.403 40 R N 0.380 120.878 120.500 -0.003 0.000 2.103 40 R HA -0.080 4.260 4.340 -0.000 0.000 0.242 40 R C 2.326 178.625 176.300 -0.002 0.000 1.142 40 R CA 1.806 57.904 56.100 -0.002 0.000 0.960 40 R CB -0.295 30.003 30.300 -0.003 0.000 0.858 40 R HN 0.478 nan 8.270 nan 0.000 0.439 41 I N -0.715 119.853 120.570 -0.003 0.000 2.512 41 I HA 0.053 4.223 4.170 -0.000 0.000 0.247 41 I C 2.217 178.333 176.117 -0.002 0.000 1.094 41 I CA 1.324 62.623 61.300 -0.003 0.000 1.427 41 I CB -1.126 36.872 38.000 -0.004 0.000 1.149 41 I HN 0.365 nan 8.210 nan 0.000 0.438 42 G N -0.447 108.352 108.800 -0.002 0.000 2.985 42 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.209 42 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.209 42 G C 0.800 175.701 174.900 0.001 0.000 1.165 42 G CA 0.092 45.192 45.100 -0.001 0.000 0.776 42 G HN 0.350 nan 8.290 nan 0.000 0.541 43 Q N -1.488 118.313 119.800 0.001 0.000 2.460 43 Q HA -0.166 4.174 4.340 -0.000 0.000 0.248 43 Q C 0.413 176.415 176.000 0.004 0.000 0.847 43 Q CA 0.402 56.207 55.803 0.002 0.000 1.214 43 Q CB -2.194 26.545 28.738 0.002 0.000 1.523 43 Q HN 0.277 nan 8.270 nan 0.000 0.602 44 V N 1.359 121.276 119.914 0.004 0.000 2.529 44 V HA 0.079 4.199 4.120 -0.000 0.000 0.292 44 V C 0.905 177.004 176.094 0.009 0.000 1.028 44 V CA -0.101 62.203 62.300 0.008 0.000 1.074 44 V CB 1.145 32.973 31.823 0.008 0.000 0.958 44 V HN 0.033 nan 8.190 nan 0.000 0.481 45 K N 4.754 125.161 120.400 0.011 0.000 2.379 45 K HA 0.054 4.374 4.320 -0.000 0.000 0.284 45 K C 1.034 177.643 176.600 0.016 0.000 1.044 45 K CA -0.087 56.207 56.287 0.012 0.000 0.974 45 K CB 0.657 33.164 32.500 0.011 0.000 0.962 45 K HN 0.851 nan 8.250 nan 0.000 0.474 46 D N 1.963 122.372 120.400 0.014 0.000 2.358 46 D HA -0.125 4.515 4.640 -0.000 0.000 0.241 46 D C 0.011 176.324 176.300 0.022 0.000 1.094 46 D CA 0.259 54.269 54.000 0.016 0.000 0.907 46 D CB 0.002 40.809 40.800 0.012 0.000 0.893 46 D HN 0.563 nan 8.370 nan 0.000 0.528 47 D N -1.223 119.192 120.400 0.024 0.000 2.398 47 D HA 0.007 4.647 4.640 -0.000 0.000 0.210 47 D C 1.029 177.354 176.300 0.041 0.000 1.094 47 D CA -0.363 53.656 54.000 0.031 0.000 0.839 47 D CB -0.011 40.803 40.800 0.024 0.000 0.963 47 D HN -0.117 nan 8.370 nan 0.000 0.506 48 N N 0.334 119.060 118.700 0.043 0.000 2.299 48 N HA 0.159 4.899 4.740 -0.000 0.000 0.187 48 N C -0.019 175.546 175.510 0.092 0.000 1.099 48 N CA 0.058 53.147 53.050 0.064 0.000 0.867 48 N CB 1.119 39.634 38.487 0.047 0.000 0.974 48 N HN 0.325 nan 8.380 nan 0.000 0.477 49 I N 1.692 122.296 120.570 0.057 0.000 2.337 49 I HA 0.061 4.231 4.170 -0.000 0.000 0.291 49 I C 0.463 176.600 176.117 0.033 0.000 1.046 49 I CA -0.153 61.166 61.300 0.032 0.000 1.324 49 I CB 1.029 39.032 38.000 0.004 0.000 1.409 49 I HN -0.098 nan 8.210 nan 0.000 0.494 50 T N 4.312 118.872 114.554 0.009 0.000 2.863 50 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 50 T C -0.741 173.893 174.700 -0.110 0.000 1.009 50 T CA -0.644 61.452 62.100 -0.008 0.000 0.989 50 T CB 1.824 70.741 68.868 0.082 0.000 1.004 50 T HN 0.183 nan 8.240 nan 0.000 0.455 51 V N 4.053 123.918 119.914 -0.082 0.000 2.409 51 V HA 0.546 4.666 4.120 -0.000 0.000 0.291 51 V C -0.487 175.523 176.094 -0.142 0.000 1.020 51 V CA -0.714 61.489 62.300 -0.161 0.000 0.848 51 V CB 1.756 33.488 31.823 -0.152 0.000 0.990 51 V HN 0.906 nan 8.190 nan 0.000 0.430 52 V N 4.286 124.069 119.914 -0.220 0.000 2.350 52 V HA 0.376 4.496 4.120 -0.000 0.000 0.285 52 V C -0.841 175.166 176.094 -0.144 0.000 1.014 52 V CA -0.799 61.435 62.300 -0.110 0.000 0.831 52 V CB 1.258 33.030 31.823 -0.085 0.000 1.000 52 V HN 0.893 nan 8.190 nan 0.000 0.433 53 W N 5.078 126.370 121.300 -0.012 0.000 2.388 53 W HA 0.538 5.198 4.660 -0.000 0.000 0.308 53 W C 0.306 176.830 176.519 0.008 0.000 1.263 53 W CA -0.454 56.891 57.345 0.000 0.000 1.286 53 W CB 1.082 30.547 29.460 0.008 0.000 1.294 53 W HN 0.536 nan 8.180 nan 0.000 0.493 54 V N 3.080 123.106 119.914 0.188 0.000 2.834 54 V HA 0.521 4.641 4.120 -0.000 0.000 0.313 54 V C -1.514 174.698 176.094 0.196 0.000 1.060 54 V CA -2.265 60.127 62.300 0.153 0.000 0.989 54 V CB 1.534 33.407 31.823 0.083 0.000 1.041 54 V HN 0.297 nan 8.190 nan 0.000 0.459 55 P HA 0.076 nan 4.420 nan 0.000 0.210 55 P C 0.754 178.193 177.300 0.230 0.000 1.191 55 P CA 1.526 64.729 63.100 0.170 0.000 0.917 55 P CB -0.043 31.730 31.700 0.122 0.000 0.778 56 G N -1.692 107.247 108.800 0.233 0.000 2.488 56 G HA2 0.429 4.389 3.960 -0.000 0.000 0.318 56 G HA3 0.429 4.389 3.960 -0.000 0.000 0.318 56 G C 0.970 175.998 174.900 0.213 0.000 1.188 56 G CA 0.147 45.425 45.100 0.296 0.000 0.944 56 G HN 0.215 nan 8.290 nan 0.000 0.495 57 A N -0.571 122.359 122.820 0.183 0.000 2.066 57 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 57 A C 1.860 179.515 177.584 0.118 0.000 1.157 57 A CA 1.160 53.252 52.037 0.092 0.000 0.670 57 A CB -0.553 18.463 19.000 0.026 0.000 0.804 57 A HN 0.734 nan 8.150 nan 0.000 0.453 58 Y N 1.552 121.878 120.300 0.043 0.000 2.333 58 Y HA -0.165 4.385 4.550 -0.000 0.000 0.290 58 Y C 1.923 177.844 175.900 0.035 0.000 1.144 58 Y CA 1.817 59.936 58.100 0.032 0.000 1.228 58 Y CB 0.141 38.632 38.460 0.051 0.000 0.985 58 Y HN 0.440 nan 8.280 nan 0.000 0.542 59 E N -0.151 120.069 120.200 0.033 0.000 2.299 59 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 59 E C 2.335 178.894 176.600 -0.068 0.000 0.998 59 E CA 0.443 56.819 56.400 -0.041 0.000 0.851 59 E CB -0.559 29.174 29.700 0.053 0.000 0.795 59 E HN 0.506 nan 8.360 nan 0.000 0.492 60 L N 1.054 122.247 121.223 -0.049 0.000 2.064 60 L HA -0.220 4.120 4.340 -0.000 0.000 0.216 60 L C -0.451 176.376 176.870 -0.071 0.000 1.077 60 L CA 1.960 56.764 54.840 -0.060 0.000 0.766 60 L CB -1.927 40.094 42.059 -0.064 0.000 0.890 60 L HN 0.146 nan 8.230 nan 0.000 0.435 61 P HA -0.217 nan 4.420 nan 0.000 0.210 61 P C 2.001 179.258 177.300 -0.072 0.000 1.189 61 P CA 1.231 64.282 63.100 -0.081 0.000 0.920 61 P CB -0.032 31.598 31.700 -0.116 0.000 0.782 62 L N -0.946 120.223 121.223 -0.090 0.000 2.030 62 L HA -0.341 3.999 4.340 -0.000 0.000 0.222 62 L C 2.235 179.084 176.870 -0.036 0.000 1.082 62 L CA 2.500 57.305 54.840 -0.058 0.000 0.785 62 L CB -1.154 40.870 42.059 -0.058 0.000 0.895 62 L HN -0.020 nan 8.230 nan 0.000 0.439 63 A N -0.570 122.228 122.820 -0.037 0.000 1.865 63 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 63 A C 2.316 179.877 177.584 -0.039 0.000 1.191 63 A CA 2.874 54.894 52.037 -0.030 0.000 0.623 63 A CB -1.181 17.799 19.000 -0.032 0.000 0.826 63 A HN 0.640 nan 8.150 nan 0.000 0.444 64 T N -1.926 112.597 114.554 -0.052 0.000 2.867 64 T HA -0.164 4.185 4.350 -0.000 0.000 0.268 64 T C 1.739 176.424 174.700 -0.024 0.000 1.057 64 T CA 1.666 63.734 62.100 -0.054 0.000 1.136 64 T CB -0.361 68.472 68.868 -0.059 0.000 0.874 64 T HN 0.637 nan 8.240 nan 0.000 0.466 65 E N 1.411 121.599 120.200 -0.020 0.000 2.023 65 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 65 E C 2.535 179.142 176.600 0.011 0.000 1.003 65 E CA 1.305 57.701 56.400 -0.006 0.000 0.809 65 E CB -0.676 29.015 29.700 -0.014 0.000 0.755 65 E HN 0.629 nan 8.360 nan 0.000 0.449 66 A N 1.442 124.268 122.820 0.011 0.000 1.896 66 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 66 A C 2.316 179.936 177.584 0.061 0.000 1.206 66 A CA 2.030 54.085 52.037 0.029 0.000 0.647 66 A CB -1.077 17.939 19.000 0.027 0.000 0.828 66 A HN 0.399 nan 8.150 nan 0.000 0.455 67 L N -1.316 119.945 121.223 0.062 0.000 2.042 67 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 67 L C 3.083 180.072 176.870 0.197 0.000 1.076 67 L CA 1.283 56.209 54.840 0.143 0.000 0.749 67 L CB -0.662 41.379 42.059 -0.029 0.000 0.893 67 L HN 0.505 nan 8.230 nan 0.000 0.432 68 A N -0.427 122.452 122.820 0.098 0.000 1.898 68 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 68 A C 2.299 179.921 177.584 0.064 0.000 1.183 68 A CA 0.948 53.037 52.037 0.086 0.000 0.622 68 A CB -0.184 18.842 19.000 0.044 0.000 0.824 68 A HN 0.179 nan 8.150 nan 0.000 0.444 69 K N 0.389 120.817 120.400 0.047 0.000 2.147 69 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 69 K C 2.287 178.904 176.600 0.029 0.000 1.049 69 K CA 1.344 57.649 56.287 0.030 0.000 0.936 69 K CB -0.666 31.847 32.500 0.022 0.000 0.722 69 K HN 0.524 nan 8.250 nan 0.000 0.446 70 S N 0.095 115.823 115.700 0.047 0.000 2.387 70 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 70 S C 1.659 176.252 174.600 -0.012 0.000 1.035 70 S CA 2.264 60.481 58.200 0.028 0.000 1.014 70 S CB -0.417 62.825 63.200 0.070 0.000 0.836 70 S HN 0.555 nan 8.310 nan 0.000 0.466 71 G N 0.864 109.667 108.800 0.005 0.000 2.184 71 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.264 71 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.264 71 G C 0.853 175.695 174.900 -0.097 0.000 0.975 71 G CA 1.230 46.316 45.100 -0.024 0.000 0.642 71 G HN 0.824 nan 8.290 nan 0.000 0.536 72 K N 0.130 120.398 120.400 -0.220 0.000 2.283 72 K HA 0.137 4.457 4.320 -0.000 0.000 0.202 72 K C 0.481 176.722 176.600 -0.600 0.000 1.048 72 K CA 0.830 56.824 56.287 -0.488 0.000 0.948 72 K CB -0.195 31.854 32.500 -0.753 0.000 0.742 72 K HN 0.509 nan 8.250 nan 0.000 0.458 73 Y N 0.103 120.398 120.300 -0.008 0.000 2.468 73 Y HA 0.310 4.860 4.550 -0.000 0.000 0.342 73 Y C 0.597 176.491 175.900 -0.010 0.000 1.021 73 Y CA -1.146 56.947 58.100 -0.010 0.000 1.079 73 Y CB 1.842 40.294 38.460 -0.014 0.000 1.226 73 Y HN -0.096 nan 8.280 nan 0.000 0.460 74 D N 1.157 121.645 120.400 0.146 0.000 2.323 74 D HA 0.295 4.935 4.640 -0.000 0.000 0.209 74 D C 0.065 176.404 176.300 0.065 0.000 0.973 74 D CA 0.780 54.826 54.000 0.076 0.000 0.874 74 D CB 0.520 41.350 40.800 0.050 0.000 0.930 74 D HN 0.545 nan 8.370 nan 0.000 0.521 75 A N -0.164 122.703 122.820 0.078 0.000 2.581 75 A HA 0.446 4.766 4.320 -0.000 0.000 0.294 75 A C -1.593 175.989 177.584 -0.002 0.000 1.035 75 A CA -0.624 51.433 52.037 0.033 0.000 0.684 75 A CB 1.137 20.147 19.000 0.016 0.000 1.282 75 A HN -0.111 nan 8.150 nan 0.000 0.417 76 V N 1.228 121.123 119.914 -0.032 0.000 2.487 76 V HA 0.538 4.658 4.120 -0.000 0.000 0.298 76 V C -0.274 175.774 176.094 -0.077 0.000 1.028 76 V CA -0.662 61.585 62.300 -0.089 0.000 0.860 76 V CB 1.632 33.397 31.823 -0.097 0.000 0.991 76 V HN 0.787 nan 8.190 nan 0.000 0.427 77 V N 4.060 123.911 119.914 -0.105 0.000 2.383 77 V HA 0.666 4.786 4.120 -0.000 0.000 0.275 77 V C 0.571 176.584 176.094 -0.136 0.000 1.036 77 V CA -0.343 61.895 62.300 -0.102 0.000 0.889 77 V CB 1.443 33.205 31.823 -0.102 0.000 0.985 77 V HN 0.982 nan 8.190 nan 0.000 0.459 78 A N 6.599 129.340 122.820 -0.131 0.000 2.256 78 A HA 0.780 5.100 4.320 -0.000 0.000 0.317 78 A C -0.938 176.517 177.584 -0.215 0.000 1.318 78 A CA -0.389 51.549 52.037 -0.164 0.000 0.894 78 A CB 0.262 19.182 19.000 -0.134 0.000 1.165 78 A HN 0.606 nan 8.150 nan 0.000 0.525 79 L N 2.303 123.399 121.223 -0.212 0.000 2.322 79 L HA 0.873 5.213 4.340 -0.000 0.000 0.281 79 L C 0.589 177.349 176.870 -0.184 0.000 1.014 79 L CA 0.145 54.860 54.840 -0.208 0.000 0.815 79 L CB 1.491 43.428 42.059 -0.203 0.000 1.247 79 L HN 0.943 nan 8.230 nan 0.000 0.421 80 G N 1.017 109.712 108.800 -0.174 0.000 2.489 80 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 80 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 80 G C -1.588 173.246 174.900 -0.110 0.000 1.487 80 G CA -0.448 44.582 45.100 -0.117 0.000 0.795 80 G HN 0.363 nan 8.290 nan 0.000 0.513 81 T N -0.090 114.424 114.554 -0.067 0.000 2.861 81 T HA 0.610 4.960 4.350 -0.000 0.000 0.287 81 T C -0.831 173.826 174.700 -0.073 0.000 1.003 81 T CA -0.343 61.725 62.100 -0.054 0.000 0.977 81 T CB 1.774 70.631 68.868 -0.019 0.000 0.996 81 T HN 0.677 nan 8.240 nan 0.000 0.448 82 V N 5.156 125.056 119.914 -0.023 0.000 2.398 82 V HA 0.461 4.581 4.120 -0.000 0.000 0.282 82 V C -0.331 175.871 176.094 0.181 0.000 1.014 82 V CA -0.733 61.575 62.300 0.014 0.000 0.838 82 V CB 0.993 32.790 31.823 -0.043 0.000 1.018 82 V HN 0.785 nan 8.190 nan 0.000 0.432 83 I N 3.843 124.477 120.570 0.107 0.000 2.385 83 I HA 0.474 4.644 4.170 -0.000 0.000 0.294 83 I C 0.728 176.916 176.117 0.118 0.000 0.988 83 I CA -0.586 60.772 61.300 0.097 0.000 1.265 83 I CB 1.322 39.323 38.000 0.003 0.000 1.388 83 I HN 0.562 nan 8.210 nan 0.000 0.480 84 R N 4.041 124.448 120.500 -0.154 0.000 2.489 84 R HA 0.316 4.656 4.340 -0.000 0.000 0.287 84 R C 0.177 176.399 176.300 -0.130 0.000 1.053 84 R CA 0.176 56.032 56.100 -0.406 0.000 1.036 84 R CB 0.610 30.352 30.300 -0.930 0.000 0.966 84 R HN 0.882 nan 8.270 nan 0.000 0.432 85 G N 1.414 110.205 108.800 -0.016 0.000 2.990 85 G HA2 0.321 4.280 3.960 -0.000 0.000 0.208 85 G HA3 0.321 4.280 3.960 -0.000 0.000 0.208 85 G C 0.577 175.478 174.900 0.001 0.000 1.334 85 G CA -0.292 44.817 45.100 0.015 0.000 1.024 85 G HN 0.677 nan 8.290 nan 0.000 0.574 86 G N -1.151 107.662 108.800 0.020 0.000 2.484 86 G HA2 0.253 4.213 3.960 -0.000 0.000 0.218 86 G HA3 0.253 4.213 3.960 -0.000 0.000 0.218 86 G C 0.985 175.904 174.900 0.033 0.000 1.130 86 G CA 1.741 46.849 45.100 0.014 0.000 0.784 86 G HN 0.965 nan 8.290 nan 0.000 0.543 87 T N -3.781 110.814 114.554 0.068 0.000 2.938 87 T HA 0.631 4.981 4.350 -0.000 0.000 0.285 87 T C 1.030 175.811 174.700 0.135 0.000 1.028 87 T CA 0.086 62.245 62.100 0.099 0.000 1.005 87 T CB 1.936 70.875 68.868 0.118 0.000 1.157 87 T HN 0.205 nan 8.240 nan 0.000 0.550 88 A N -0.563 122.344 122.820 0.146 0.000 2.302 88 A HA 0.105 4.425 4.320 -0.000 0.000 0.219 88 A C 1.806 179.476 177.584 0.143 0.000 1.243 88 A CA 0.227 52.331 52.037 0.111 0.000 0.856 88 A CB -1.448 17.587 19.000 0.059 0.000 0.893 88 A HN 1.046 nan 8.150 nan 0.000 0.491 89 H N -0.682 118.482 119.070 0.157 0.000 2.352 89 H HA -0.241 4.315 4.556 -0.000 0.000 0.299 89 H C 1.752 177.149 175.328 0.116 0.000 1.097 89 H CA 2.224 58.378 56.048 0.176 0.000 1.311 89 H CB -0.257 29.584 29.762 0.133 0.000 1.377 89 H HN 0.614 nan 8.280 nan 0.000 0.504 90 F N 1.899 121.853 119.950 0.008 0.000 2.115 90 F HA -0.278 4.249 4.527 -0.000 0.000 0.300 90 F C 2.432 178.139 175.800 -0.155 0.000 1.092 90 F CA 2.224 60.183 58.000 -0.069 0.000 1.245 90 F CB -0.299 38.682 39.000 -0.033 0.000 0.995 90 F HN 0.170 nan 8.300 nan 0.000 0.481 91 E N -0.561 119.492 120.200 -0.244 0.000 2.051 91 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 91 E C 1.952 178.230 176.600 -0.537 0.000 0.991 91 E CA 2.056 58.168 56.400 -0.481 0.000 0.799 91 E CB -0.488 28.856 29.700 -0.594 0.000 0.748 91 E HN 0.633 nan 8.360 nan 0.000 0.449 92 Y N -1.087 119.102 120.300 -0.186 0.000 2.337 92 Y HA -0.031 4.519 4.550 -0.000 0.000 0.293 92 Y C 2.112 177.908 175.900 -0.174 0.000 1.123 92 Y CA 0.420 58.424 58.100 -0.160 0.000 1.201 92 Y CB -0.519 37.852 38.460 -0.148 0.000 1.011 92 Y HN -0.075 nan 8.280 nan 0.000 0.545 93 V N 0.116 119.912 119.914 -0.197 0.000 2.221 93 V HA -0.306 3.814 4.120 -0.000 0.000 0.242 93 V C 2.580 178.634 176.094 -0.067 0.000 1.041 93 V CA 1.968 64.196 62.300 -0.120 0.000 0.995 93 V CB -1.430 30.244 31.823 -0.248 0.000 0.635 93 V HN 0.399 nan 8.190 nan 0.000 0.448 94 A N 0.325 122.983 122.820 -0.271 0.000 1.978 94 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 94 A C 2.285 179.809 177.584 -0.099 0.000 1.170 94 A CA 2.121 54.022 52.037 -0.227 0.000 0.636 94 A CB -1.172 17.516 19.000 -0.520 0.000 0.810 94 A HN 0.581 nan 8.150 nan 0.000 0.448 95 G N -0.611 108.118 108.800 -0.119 0.000 2.496 95 G HA2 0.108 4.068 3.960 -0.000 0.000 0.214 95 G HA3 0.108 4.068 3.960 -0.000 0.000 0.214 95 G C 1.541 176.458 174.900 0.028 0.000 1.234 95 G CA 0.934 46.007 45.100 -0.046 0.000 0.807 95 G HN 0.754 nan 8.290 nan 0.000 0.543 96 G N 0.602 109.464 108.800 0.103 0.000 2.527 96 G HA2 0.126 4.086 3.960 -0.000 0.000 0.219 96 G HA3 0.126 4.086 3.960 -0.000 0.000 0.219 96 G C 1.637 176.565 174.900 0.046 0.000 1.117 96 G CA 1.561 46.738 45.100 0.129 0.000 0.759 96 G HN 0.700 nan 8.290 nan 0.000 0.556 97 A N 0.210 123.071 122.820 0.069 0.000 1.920 97 A HA 0.247 4.567 4.320 -0.000 0.000 0.209 97 A C 2.533 180.206 177.584 0.149 0.000 1.229 97 A CA 1.565 53.644 52.037 0.070 0.000 0.671 97 A CB -0.676 18.375 19.000 0.085 0.000 0.886 97 A HN 0.379 nan 8.150 nan 0.000 0.461 98 S N 0.595 116.396 115.700 0.168 0.000 2.359 98 S HA -0.231 4.239 4.470 -0.000 0.000 0.224 98 S C 1.749 176.326 174.600 -0.038 0.000 1.035 98 S CA 2.097 60.329 58.200 0.053 0.000 1.018 98 S CB -0.643 62.428 63.200 -0.214 0.000 0.876 98 S HN 0.697 nan 8.310 nan 0.000 0.448 99 N N 0.352 119.033 118.700 -0.031 0.000 2.207 99 N HA 0.089 4.828 4.740 -0.000 0.000 0.182 99 N C 2.055 177.554 175.510 -0.019 0.000 1.020 99 N CA 0.742 53.771 53.050 -0.036 0.000 0.858 99 N CB -0.602 37.870 38.487 -0.024 0.000 0.991 99 N HN 0.491 nan 8.380 nan 0.000 0.427 100 G N 1.760 110.551 108.800 -0.014 0.000 2.514 100 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 100 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 100 G C 1.434 176.326 174.900 -0.014 0.000 1.198 100 G CA 0.697 45.778 45.100 -0.032 0.000 0.780 100 G HN 0.128 nan 8.290 nan 0.000 0.565 101 L N 0.692 121.926 121.223 0.018 0.000 2.012 101 L HA -0.115 4.225 4.340 -0.000 0.000 0.210 101 L C 3.473 180.359 176.870 0.026 0.000 1.073 101 L CA 1.200 56.065 54.840 0.041 0.000 0.748 101 L CB -0.491 41.646 42.059 0.130 0.000 0.891 101 L HN 0.331 nan 8.230 nan 0.000 0.431 102 A N -1.073 121.752 122.820 0.009 0.000 1.940 102 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 102 A C 2.533 180.108 177.584 -0.015 0.000 1.176 102 A CA 2.147 54.173 52.037 -0.018 0.000 0.631 102 A CB -0.702 18.261 19.000 -0.061 0.000 0.814 102 A HN 0.394 nan 8.150 nan 0.000 0.446 103 S N -0.688 115.003 115.700 -0.016 0.000 2.348 103 S HA -0.136 4.334 4.470 -0.000 0.000 0.221 103 S C 1.940 176.534 174.600 -0.009 0.000 1.033 103 S CA 1.600 59.792 58.200 -0.014 0.000 1.010 103 S CB -0.582 62.608 63.200 -0.016 0.000 0.891 103 S HN 0.316 nan 8.310 nan 0.000 0.442 104 V N 2.410 122.319 119.914 -0.008 0.000 2.278 104 V HA -0.275 3.845 4.120 -0.000 0.000 0.251 104 V C 2.839 178.933 176.094 0.000 0.000 1.062 104 V CA 2.115 64.412 62.300 -0.005 0.000 1.038 104 V CB -1.429 30.390 31.823 -0.007 0.000 0.646 104 V HN 0.638 nan 8.190 nan 0.000 0.447 105 A N -0.851 121.970 122.820 0.002 0.000 1.908 105 A HA -0.332 3.987 4.320 -0.000 0.000 0.218 105 A C 2.268 179.853 177.584 0.002 0.000 1.181 105 A CA 2.251 54.291 52.037 0.005 0.000 0.627 105 A CB -0.592 18.412 19.000 0.007 0.000 0.818 105 A HN 0.658 nan 8.150 nan 0.000 0.445 106 Q N -0.649 119.149 119.800 -0.003 0.000 2.119 106 Q HA -0.217 4.123 4.340 -0.000 0.000 0.201 106 Q C 1.053 177.051 176.000 -0.003 0.000 0.972 106 Q CA 1.857 57.657 55.803 -0.005 0.000 0.847 106 Q CB -0.118 28.615 28.738 -0.009 0.000 0.903 106 Q HN 0.622 nan 8.270 nan 0.000 0.433 107 D N -0.096 120.302 120.400 -0.002 0.000 2.149 107 D HA -0.098 4.542 4.640 -0.000 0.000 0.206 107 D C 2.028 178.330 176.300 0.002 0.000 0.967 107 D CA 1.550 55.550 54.000 -0.001 0.000 0.848 107 D CB -0.309 40.489 40.800 -0.002 0.000 0.998 107 D HN 0.342 nan 8.370 nan 0.000 0.474 108 S N -0.448 115.254 115.700 0.005 0.000 2.522 108 S HA 0.138 4.608 4.470 -0.000 0.000 0.227 108 S C 1.924 176.530 174.600 0.009 0.000 0.986 108 S CA 1.049 59.254 58.200 0.009 0.000 0.929 108 S CB -0.137 63.071 63.200 0.014 0.000 0.769 108 S HN 0.340 nan 8.310 nan 0.000 0.529 109 G N 0.439 109.243 108.800 0.007 0.000 2.196 109 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.268 109 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.268 109 G C 0.158 175.064 174.900 0.011 0.000 0.975 109 G CA 0.417 45.521 45.100 0.007 0.000 0.648 109 G HN 0.806 nan 8.290 nan 0.000 0.538 110 V N 2.010 121.933 119.914 0.015 0.000 2.583 110 V HA 0.400 4.520 4.120 -0.000 0.000 0.287 110 V C -1.476 174.628 176.094 0.016 0.000 1.051 110 V CA -1.381 60.931 62.300 0.021 0.000 1.010 110 V CB 1.303 33.145 31.823 0.032 0.000 0.988 110 V HN 0.105 nan 8.190 nan 0.000 0.478 111 P HA 0.194 nan 4.420 nan 0.000 0.271 111 P C -0.831 176.475 177.300 0.011 0.000 1.220 111 P CA 0.064 63.172 63.100 0.013 0.000 0.768 111 P CB 0.573 32.280 31.700 0.012 0.000 0.848 112 V N 3.127 123.050 119.914 0.015 0.000 2.448 112 V HA 0.601 4.721 4.120 -0.000 0.000 0.295 112 V C 0.233 176.349 176.094 0.038 0.000 1.025 112 V CA -0.910 61.400 62.300 0.017 0.000 0.859 112 V CB 1.537 33.373 31.823 0.022 0.000 0.988 112 V HN 0.593 nan 8.190 nan 0.000 0.431 113 A N 4.460 127.293 122.820 0.023 0.000 2.276 113 A HA 0.656 4.976 4.320 -0.000 0.000 0.300 113 A C -0.667 176.956 177.584 0.064 0.000 1.235 113 A CA -0.289 51.771 52.037 0.039 0.000 0.867 113 A CB 0.096 19.096 19.000 -0.000 0.000 1.137 113 A HN 0.791 nan 8.150 nan 0.000 0.527 114 F N 3.765 123.694 119.950 -0.036 0.000 2.567 114 F HA 0.473 4.999 4.527 -0.000 0.000 0.352 114 F C 1.055 176.835 175.800 -0.034 0.000 1.229 114 F CA -0.252 57.726 58.000 -0.037 0.000 1.228 114 F CB 0.330 39.311 39.000 -0.032 0.000 1.568 114 F HN 0.510 nan 8.300 nan 0.000 0.634 115 G N 5.108 113.710 108.800 -0.331 0.000 4.420 115 G HA2 0.436 4.396 3.960 -0.000 0.000 0.299 115 G HA3 0.436 4.396 3.960 -0.000 0.000 0.299 115 G C -1.108 173.533 174.900 -0.431 0.000 1.343 115 G CA -0.288 44.644 45.100 -0.280 0.000 1.272 115 G HN 0.345 nan 8.290 nan 0.000 0.610 116 V N 1.643 121.074 119.914 -0.804 0.000 2.357 116 V HA 0.368 4.488 4.120 -0.000 0.000 0.284 116 V C 0.405 176.312 176.094 -0.313 0.000 1.018 116 V CA -0.973 60.941 62.300 -0.644 0.000 0.841 116 V CB 1.451 32.720 31.823 -0.923 0.000 0.991 116 V HN 0.277 nan 8.190 nan 0.000 0.437 117 L N 4.766 125.904 121.223 -0.141 0.000 2.416 117 L HA 0.403 4.743 4.340 -0.000 0.000 0.272 117 L C 0.490 177.383 176.870 0.038 0.000 1.161 117 L CA 0.257 55.085 54.840 -0.021 0.000 0.845 117 L CB 1.037 43.092 42.059 -0.007 0.000 1.119 117 L HN 0.835 nan 8.230 nan 0.000 0.464 118 T N -1.433 113.190 114.554 0.115 0.000 3.209 118 T HA 0.344 4.693 4.350 -0.000 0.000 0.366 118 T C -0.064 174.782 174.700 0.243 0.000 1.293 118 T CA -0.837 61.396 62.100 0.222 0.000 1.417 118 T CB 0.652 69.654 68.868 0.224 0.000 1.013 118 T HN 0.671 nan 8.240 nan 0.000 0.572 119 T N -0.862 113.798 114.554 0.178 0.000 2.937 119 T HA 0.577 4.927 4.350 -0.000 0.000 0.283 119 T C 0.565 175.230 174.700 -0.057 0.000 1.012 119 T CA -0.833 61.302 62.100 0.059 0.000 0.997 119 T CB 1.884 70.770 68.868 0.031 0.000 1.136 119 T HN 0.128 nan 8.240 nan 0.000 0.551 120 E N 0.325 120.465 120.200 -0.099 0.000 2.307 120 E HA 0.168 4.518 4.350 -0.000 0.000 0.195 120 E C 0.848 177.378 176.600 -0.117 0.000 0.975 120 E CA 0.390 56.687 56.400 -0.173 0.000 0.878 120 E CB 0.320 29.938 29.700 -0.136 0.000 0.845 120 E HN 0.772 nan 8.360 nan 0.000 0.488 121 S N -0.683 114.979 115.700 -0.065 0.000 2.627 121 S HA 0.386 4.856 4.470 -0.000 0.000 0.283 121 S C 0.770 175.356 174.600 -0.024 0.000 1.127 121 S CA -0.708 57.465 58.200 -0.045 0.000 0.863 121 S CB 1.069 64.247 63.200 -0.037 0.000 1.121 121 S HN -0.151 nan 8.310 nan 0.000 0.479 122 I N 1.180 121.736 120.570 -0.024 0.000 2.286 122 I HA -0.064 4.106 4.170 -0.000 0.000 0.248 122 I C 2.656 178.773 176.117 0.000 0.000 1.115 122 I CA 1.741 63.031 61.300 -0.015 0.000 1.392 122 I CB -0.891 37.085 38.000 -0.040 0.000 1.065 122 I HN 0.955 nan 8.210 nan 0.000 0.418 123 E N 1.223 121.419 120.200 -0.006 0.000 2.065 123 E HA -0.303 4.047 4.350 -0.000 0.000 0.201 123 E C 2.154 178.761 176.600 0.012 0.000 1.016 123 E CA 1.986 58.388 56.400 0.004 0.000 0.818 123 E CB -0.312 29.386 29.700 -0.004 0.000 0.749 123 E HN 0.578 nan 8.360 nan 0.000 0.453 124 Q N -0.433 119.370 119.800 0.006 0.000 2.079 124 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 124 Q C 2.294 178.307 176.000 0.023 0.000 0.974 124 Q CA 1.362 57.172 55.803 0.011 0.000 0.840 124 Q CB -0.269 28.472 28.738 0.004 0.000 0.898 124 Q HN 0.450 nan 8.270 nan 0.000 0.430 125 A N 1.404 124.240 122.820 0.027 0.000 1.883 125 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 125 A C 2.024 179.638 177.584 0.051 0.000 1.186 125 A CA 1.344 53.404 52.037 0.038 0.000 0.624 125 A CB -0.687 18.338 19.000 0.042 0.000 0.822 125 A HN 0.309 nan 8.150 nan 0.000 0.444 126 I N -0.029 120.579 120.570 0.063 0.000 2.335 126 I HA -0.246 3.924 4.170 -0.000 0.000 0.251 126 I C 2.160 178.307 176.117 0.050 0.000 1.129 126 I CA 1.641 62.988 61.300 0.078 0.000 1.402 126 I CB -1.632 36.422 38.000 0.089 0.000 1.069 126 I HN 0.481 nan 8.210 nan 0.000 0.424 127 E N 0.806 121.027 120.200 0.036 0.000 2.204 127 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 127 E C 1.931 178.545 176.600 0.023 0.000 0.989 127 E CA 0.824 57.240 56.400 0.027 0.000 0.824 127 E CB 0.007 29.719 29.700 0.021 0.000 0.756 127 E HN 0.487 nan 8.360 nan 0.000 0.477 128 R N -0.524 119.990 120.500 0.024 0.000 2.362 128 R HA 0.228 4.568 4.340 -0.000 0.000 0.227 128 R C 0.796 177.103 176.300 0.012 0.000 0.905 128 R CA 0.193 56.304 56.100 0.017 0.000 1.067 128 R CB 0.879 31.190 30.300 0.019 0.000 1.078 128 R HN -0.073 nan 8.270 nan 0.000 0.516 129 A N 0.622 123.453 122.820 0.019 0.000 2.684 129 A HA 0.449 4.769 4.320 -0.000 0.000 0.288 129 A C 0.755 178.342 177.584 0.006 0.000 1.337 129 A CA 0.193 52.237 52.037 0.012 0.000 0.946 129 A CB 0.055 19.072 19.000 0.029 0.000 1.093 129 A HN 0.293 nan 8.150 nan 0.000 0.543 130 G N -0.609 108.195 108.800 0.006 0.000 2.245 130 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.130 130 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.130 130 G C 0.234 175.139 174.900 0.007 0.000 1.040 130 G CA 0.576 45.676 45.100 0.002 0.000 0.713 130 G HN 1.393 nan 8.290 nan 0.000 0.488 131 T N -3.265 111.296 114.554 0.012 0.000 2.442 131 T HA 0.509 4.859 4.350 -0.000 0.000 0.196 131 T C 1.580 176.287 174.700 0.012 0.000 0.744 131 T CA 0.680 62.788 62.100 0.014 0.000 1.320 131 T CB 0.396 69.276 68.868 0.020 0.000 1.899 131 T HN 0.066 nan 8.240 nan 0.000 0.464 132 K N 1.407 121.814 120.400 0.013 0.000 2.052 132 K HA -0.045 4.275 4.320 -0.000 0.000 0.215 132 K C 1.862 178.468 176.600 0.010 0.000 1.053 132 K CA 1.790 58.084 56.287 0.011 0.000 0.934 132 K CB -0.615 31.892 32.500 0.011 0.000 0.717 132 K HN 0.598 nan 8.250 nan 0.000 0.450 133 A N 1.115 123.941 122.820 0.011 0.000 2.640 133 A HA 0.407 4.727 4.320 -0.000 0.000 0.282 133 A C 0.712 178.301 177.584 0.010 0.000 1.357 133 A CA 0.365 52.409 52.037 0.011 0.000 0.946 133 A CB -0.745 18.264 19.000 0.014 0.000 1.065 133 A HN 0.443 nan 8.150 nan 0.000 0.541 134 G N 0.372 109.176 108.800 0.007 0.000 2.569 134 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.259 134 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.259 134 G C -0.229 174.673 174.900 0.002 0.000 1.263 134 G CA 0.038 45.141 45.100 0.004 0.000 0.928 134 G HN 0.814 nan 8.290 nan 0.000 0.572 135 N N 0.451 119.150 118.700 -0.002 0.000 2.617 135 N HA 0.276 5.016 4.740 -0.000 0.000 0.263 135 N C 1.106 176.608 175.510 -0.013 0.000 1.074 135 N CA -0.497 52.548 53.050 -0.008 0.000 0.841 135 N CB 1.188 39.668 38.487 -0.012 0.000 1.221 135 N HN 0.558 nan 8.380 nan 0.000 0.529 136 K N 1.149 121.541 120.400 -0.014 0.000 2.281 136 K HA -0.086 4.233 4.320 -0.000 0.000 0.203 136 K C 1.471 178.048 176.600 -0.039 0.000 1.046 136 K CA 1.094 57.369 56.287 -0.021 0.000 0.938 136 K CB 0.097 32.584 32.500 -0.023 0.000 0.737 136 K HN 0.612 nan 8.250 nan 0.000 0.458 137 G N 1.147 109.920 108.800 -0.046 0.000 2.484 137 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.215 137 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.215 137 G C 1.605 176.477 174.900 -0.048 0.000 1.219 137 G CA 1.011 46.075 45.100 -0.060 0.000 0.791 137 G HN 0.356 nan 8.290 nan 0.000 0.550 138 A N 0.477 123.276 122.820 -0.035 0.000 1.978 138 A HA -0.059 4.261 4.320 -0.000 0.000 0.220 138 A C 2.167 179.739 177.584 -0.021 0.000 1.170 138 A CA 2.126 54.147 52.037 -0.027 0.000 0.636 138 A CB -0.431 18.557 19.000 -0.019 0.000 0.810 138 A HN 0.554 nan 8.150 nan 0.000 0.448 139 E N -0.153 120.037 120.200 -0.017 0.000 2.072 139 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 139 E C 2.113 178.708 176.600 -0.008 0.000 0.982 139 E CA 0.903 57.298 56.400 -0.008 0.000 0.803 139 E CB -0.249 29.451 29.700 -0.001 0.000 0.755 139 E HN 0.523 nan 8.360 nan 0.000 0.453 140 A N 1.322 124.130 122.820 -0.019 0.000 1.898 140 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 140 A C 2.409 179.979 177.584 -0.025 0.000 1.181 140 A CA 1.664 53.689 52.037 -0.020 0.000 0.620 140 A CB -0.749 18.222 19.000 -0.049 0.000 0.819 140 A HN 0.414 nan 8.150 nan 0.000 0.442 141 A N -0.619 122.181 122.820 -0.034 0.000 1.908 141 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 141 A C 2.033 179.606 177.584 -0.019 0.000 1.181 141 A CA 1.811 53.829 52.037 -0.033 0.000 0.627 141 A CB -0.522 18.456 19.000 -0.037 0.000 0.818 141 A HN 0.398 nan 8.150 nan 0.000 0.445 142 L N 0.288 121.503 121.223 -0.013 0.000 2.027 142 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 142 L C 3.001 179.869 176.870 -0.002 0.000 1.074 142 L CA 2.548 57.384 54.840 -0.007 0.000 0.745 142 L CB -1.333 40.723 42.059 -0.005 0.000 0.898 142 L HN 0.657 nan 8.230 nan 0.000 0.433 143 T N -3.417 111.138 114.554 0.000 0.000 2.881 143 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 143 T C 1.904 176.607 174.700 0.005 0.000 1.068 143 T CA 1.007 63.111 62.100 0.006 0.000 1.131 143 T CB -0.536 68.341 68.868 0.014 0.000 0.871 143 T HN 0.242 nan 8.240 nan 0.000 0.479 144 A N 2.352 125.172 122.820 -0.000 0.000 1.835 144 A HA 0.100 4.420 4.320 -0.000 0.000 0.215 144 A C 2.438 180.022 177.584 0.001 0.000 1.199 144 A CA 1.602 53.638 52.037 -0.001 0.000 0.615 144 A CB -1.097 17.896 19.000 -0.012 0.000 0.838 144 A HN 0.517 nan 8.150 nan 0.000 0.444 145 L N -0.822 120.400 121.223 -0.001 0.000 1.963 145 L HA -0.312 4.028 4.340 -0.000 0.000 0.220 145 L C 2.739 179.611 176.870 0.003 0.000 1.076 145 L CA 2.275 57.116 54.840 0.002 0.000 0.772 145 L CB -0.823 41.236 42.059 -0.000 0.000 0.892 145 L HN 0.637 nan 8.230 nan 0.000 0.435 146 E N -0.343 119.858 120.200 0.003 0.000 2.114 146 E HA -0.286 4.064 4.350 -0.000 0.000 0.199 146 E C 2.341 178.943 176.600 0.004 0.000 1.008 146 E CA 1.484 57.886 56.400 0.003 0.000 0.810 146 E CB 0.049 29.751 29.700 0.003 0.000 0.739 146 E HN 0.302 nan 8.360 nan 0.000 0.456 147 M N 0.295 119.898 119.600 0.005 0.000 2.117 147 M HA -0.146 4.334 4.480 -0.000 0.000 0.262 147 M C 2.325 178.629 176.300 0.007 0.000 1.065 147 M CA 1.216 56.520 55.300 0.006 0.000 1.114 147 M CB -0.788 31.817 32.600 0.008 0.000 1.361 147 M HN 0.252 nan 8.290 nan 0.000 0.408 148 I N 0.658 121.232 120.570 0.008 0.000 2.113 148 I HA -0.391 3.779 4.170 -0.000 0.000 0.242 148 I C 1.984 178.106 176.117 0.007 0.000 1.064 148 I CA 1.414 62.719 61.300 0.009 0.000 1.320 148 I CB -0.658 37.349 38.000 0.011 0.000 1.028 148 I HN 0.330 nan 8.210 nan 0.000 0.406 149 N N 0.397 119.100 118.700 0.005 0.000 2.142 149 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 149 N C 1.879 177.391 175.510 0.003 0.000 1.023 149 N CA 1.065 54.117 53.050 0.004 0.000 0.852 149 N CB -0.687 37.803 38.487 0.003 0.000 0.998 149 N HN 0.147 nan 8.380 nan 0.000 0.424 150 V N 1.617 121.533 119.914 0.003 0.000 2.324 150 V HA -0.215 3.905 4.120 -0.000 0.000 0.250 150 V C 2.333 178.428 176.094 0.002 0.000 1.060 150 V CA 1.368 63.669 62.300 0.002 0.000 1.042 150 V CB -0.571 31.253 31.823 0.002 0.000 0.650 150 V HN 0.240 nan 8.190 nan 0.000 0.450 151 L N -0.407 120.818 121.223 0.003 0.000 1.973 151 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 151 L C 2.602 179.474 176.870 0.003 0.000 1.073 151 L CA 2.095 56.937 54.840 0.003 0.000 0.746 151 L CB -0.716 41.346 42.059 0.005 0.000 0.891 151 L HN 0.262 nan 8.230 nan 0.000 0.433 152 K N 0.622 121.024 120.400 0.003 0.000 2.163 152 K HA -0.252 4.068 4.320 -0.000 0.000 0.210 152 K C 1.399 178.000 176.600 0.002 0.000 1.048 152 K CA 1.673 57.962 56.287 0.003 0.000 0.928 152 K CB -0.167 32.335 32.500 0.003 0.000 0.716 152 K HN 0.340 nan 8.250 nan 0.000 0.459 153 A N 1.086 123.907 122.820 0.001 0.000 2.324 153 A HA 0.235 4.555 4.320 -0.000 0.000 0.240 153 A C 0.149 177.734 177.584 0.000 0.000 1.347 153 A CA 0.049 52.087 52.037 0.001 0.000 1.036 153 A CB -0.820 18.180 19.000 0.001 0.000 0.917 153 A HN 0.389 nan 8.150 nan 0.000 0.519 154 I N 0.000 120.570 120.570 0.000 0.000 2.984 154 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 154 I CA 0.000 61.300 61.300 0.000 0.000 1.566 154 I CB 0.000 38.000 38.000 -0.000 0.000 1.214 154 I HN 0.000 nan 8.210 nan 0.000 0.494