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 1pzm_1_B DATA FIRST_RESID 20 DATA SEQUENCE YPMSARTLVT QEQVWAATAK CAKKIAADYK DFHLTADNPL YLLCVLKGSF DATA SEQUENCE IFTADLARFL ADEGVPVKVE FICAXXXXXX XXXXXXVRML LDVRDSVENR DATA SEQUENCE HIMLVEDIVD SAITLQYLMR FMLAKKPASL KTVVLLDKPS GRKVDVLVDY DATA SEQUENCE PVITIPRAFV IGYGMDFAES YRELRDICVL KK 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 20 Y HA 0.000 nan 4.550 nan 0.000 0.201 20 Y C 0.000 175.823 175.900 -0.128 0.000 1.272 20 Y CA 0.000 58.056 58.100 -0.073 0.000 1.940 20 Y CB 0.000 38.431 38.460 -0.047 0.000 1.050 21 P HA 0.111 nan 4.420 nan 0.000 0.269 21 P C 1.176 178.413 177.300 -0.105 0.000 1.211 21 P CA 0.238 63.240 63.100 -0.162 0.000 0.781 21 P CB 0.673 32.117 31.700 -0.427 0.000 0.877 22 M N 0.652 120.215 119.600 -0.061 0.000 2.358 22 M HA -0.046 4.433 4.480 -0.002 0.000 0.264 22 M C 2.081 178.345 176.300 -0.061 0.000 1.064 22 M CA 2.650 57.924 55.300 -0.042 0.000 1.093 22 M CB -2.217 30.368 32.600 -0.025 0.000 1.401 22 M HN 0.682 nan 8.290 nan 0.000 0.440 23 S N -0.336 115.306 115.700 -0.097 0.000 2.577 23 S HA 0.725 5.194 4.470 -0.002 0.000 0.219 23 S C 0.902 175.439 174.600 -0.105 0.000 0.962 23 S CA 0.360 58.498 58.200 -0.103 0.000 0.921 23 S CB -0.537 nan 63.200 nan 0.000 0.789 23 S HN 1.316 nan 8.310 nan 0.000 0.497 24 A N 1.201 123.959 122.820 -0.102 0.000 2.325 24 A HA 0.862 5.180 4.320 -0.002 0.000 0.333 24 A C -0.215 177.347 177.584 -0.037 0.000 1.155 24 A CA -0.709 51.280 52.037 -0.080 0.000 0.814 24 A CB 0.847 19.777 19.000 -0.117 0.000 1.206 24 A HN 0.198 nan 8.150 nan 0.000 0.482 25 R N 0.773 121.258 120.500 -0.025 0.000 2.686 25 R HA 0.498 4.836 4.340 -0.002 0.000 0.286 25 R C -0.756 175.541 176.300 -0.006 0.000 0.969 25 R CA -0.593 55.500 56.100 -0.013 0.000 0.898 25 R CB 1.330 31.619 30.300 -0.017 0.000 1.183 25 R HN 0.743 nan 8.270 nan 0.000 0.456 26 T N 2.975 117.529 114.554 0.000 0.000 2.902 26 T HA 0.024 4.373 4.350 -0.002 0.000 0.301 26 T C 1.296 175.984 174.700 -0.021 0.000 1.012 26 T CA 0.041 62.140 62.100 -0.002 0.000 1.151 26 T CB 0.560 69.424 68.868 -0.006 0.000 0.946 26 T HN 0.338 nan 8.240 nan 0.000 0.542 27 L N 5.294 126.498 121.223 -0.032 0.000 2.347 27 L HA 0.444 4.783 4.340 -0.002 0.000 0.196 27 L C 0.007 176.840 176.870 -0.061 0.000 1.072 27 L CA 1.191 56.004 54.840 -0.045 0.000 0.817 27 L CB 0.578 42.606 42.059 -0.052 0.000 1.029 27 L HN 0.478 nan 8.230 nan 0.000 0.478 28 V N -0.167 119.698 119.914 -0.081 0.000 2.777 28 V HA 0.399 4.518 4.120 -0.002 0.000 0.306 28 V C -0.341 175.673 176.094 -0.134 0.000 1.112 28 V CA -0.355 61.878 62.300 -0.112 0.000 0.917 28 V CB 1.571 33.306 31.823 -0.145 0.000 1.018 28 V HN 0.400 nan 8.190 nan 0.000 0.426 29 T N 0.153 114.625 114.554 -0.138 0.000 2.874 29 T HA 0.266 4.614 4.350 -0.002 0.000 0.281 29 T C 1.079 175.612 174.700 -0.278 0.000 0.994 29 T CA 0.240 62.246 62.100 -0.156 0.000 1.015 29 T CB 1.477 70.270 68.868 -0.126 0.000 1.028 29 T HN 0.798 nan 8.240 nan 0.000 0.523 30 Q N 0.523 120.118 119.800 -0.343 0.000 2.118 30 Q HA -0.310 4.028 4.340 -0.002 0.000 0.211 30 Q C 1.737 177.270 176.000 -0.777 0.000 0.998 30 Q CA 2.488 57.896 55.803 -0.659 0.000 0.872 30 Q CB -0.340 27.981 28.738 -0.695 0.000 0.925 30 Q HN 0.836 nan 8.270 nan 0.000 0.414 31 E N 0.492 120.425 120.200 -0.445 0.000 2.085 31 E HA -0.210 4.138 4.350 -0.002 0.000 0.194 31 E C 2.049 178.618 176.600 -0.052 0.000 0.994 31 E CA 1.876 58.192 56.400 -0.140 0.000 0.801 31 E CB -0.086 29.600 29.700 -0.024 0.000 0.743 31 E HN 0.533 nan 8.360 nan 0.000 0.453 32 Q N -0.379 119.346 119.800 -0.125 0.000 2.137 32 Q HA -0.034 4.304 4.340 -0.002 0.000 0.198 32 Q C 2.238 178.169 176.000 -0.114 0.000 0.960 32 Q CA 0.960 56.708 55.803 -0.091 0.000 0.847 32 Q CB 0.087 28.766 28.738 -0.100 0.000 0.915 32 Q HN 0.130 nan 8.270 nan 0.000 0.448 33 V N -0.065 119.714 119.914 -0.225 0.000 2.287 33 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 33 V C 1.859 177.947 176.094 -0.010 0.000 1.053 33 V CA 1.645 63.801 62.300 -0.240 0.000 1.027 33 V CB -0.605 30.850 31.823 -0.612 0.000 0.646 33 V HN 0.497 nan 8.190 nan 0.000 0.447 34 W N 0.213 121.480 121.300 -0.054 0.000 2.333 34 W HA -0.179 4.480 4.660 -0.002 0.000 0.316 34 W C 2.781 179.132 176.519 -0.281 0.000 1.215 34 W CA 1.632 58.967 57.345 -0.017 0.000 1.278 34 W CB -1.593 27.998 29.460 0.219 0.000 1.154 34 W HN 0.302 nan 8.180 nan 0.000 0.486 35 A N 0.487 123.353 122.820 0.077 0.000 1.892 35 A HA -0.103 4.216 4.320 -0.002 0.000 0.218 35 A C 2.229 179.748 177.584 -0.109 0.000 1.188 35 A CA 3.114 55.124 52.037 -0.046 0.000 0.631 35 A CB -1.241 17.759 19.000 0.001 0.000 0.822 35 A HN 0.175 nan 8.150 nan 0.000 0.447 36 A N -1.380 121.395 122.820 -0.075 0.000 1.969 36 A HA -0.029 4.290 4.320 -0.002 0.000 0.218 36 A C 2.253 179.793 177.584 -0.074 0.000 1.169 36 A CA 2.169 54.169 52.037 -0.063 0.000 0.635 36 A CB -0.991 17.983 19.000 -0.044 0.000 0.810 36 A HN 0.456 nan 8.150 nan 0.000 0.445 37 T N 0.024 114.511 114.554 -0.112 0.000 2.851 37 T HA 0.118 4.466 4.350 -0.002 0.000 0.262 37 T C 2.273 176.750 174.700 -0.371 0.000 1.043 37 T CA 1.138 63.181 62.100 -0.094 0.000 1.140 37 T CB -0.382 68.545 68.868 0.097 0.000 0.872 37 T HN 0.563 nan 8.240 nan 0.000 0.446 38 A N 2.150 124.482 122.820 -0.813 0.000 1.917 38 A HA -0.202 4.116 4.320 -0.002 0.000 0.219 38 A C 2.224 179.666 177.584 -0.236 0.000 1.182 38 A CA 2.181 53.810 52.037 -0.679 0.000 0.633 38 A CB -0.594 18.030 19.000 -0.627 0.000 0.819 38 A HN 0.520 nan 8.150 nan 0.000 0.448 39 K N -0.748 119.548 120.400 -0.172 0.000 2.057 39 K HA -0.178 4.141 4.320 -0.002 0.000 0.206 39 K C 2.137 178.712 176.600 -0.042 0.000 1.050 39 K CA 1.573 57.814 56.287 -0.076 0.000 0.935 39 K CB -0.592 31.879 32.500 -0.049 0.000 0.715 39 K HN 0.484 nan 8.250 nan 0.000 0.439 40 C N 0.829 120.107 119.300 -0.037 0.000 2.413 40 C HA 0.002 4.461 4.460 -0.002 0.000 0.277 40 C C 2.832 177.769 174.990 -0.089 0.000 1.265 40 C CA 1.215 60.223 59.018 -0.017 0.000 1.752 40 C CB -1.054 26.704 27.740 0.031 0.000 1.998 40 C HN 0.625 nan 8.230 nan 0.000 0.489 41 A N -0.118 122.654 122.820 -0.081 0.000 1.930 41 A HA -0.142 4.176 4.320 -0.002 0.000 0.217 41 A C 2.250 179.802 177.584 -0.054 0.000 1.175 41 A CA 1.698 53.692 52.037 -0.072 0.000 0.627 41 A CB -0.594 18.412 19.000 0.009 0.000 0.815 41 A HN 0.746 nan 8.150 nan 0.000 0.443 42 K N -0.365 120.014 120.400 -0.034 0.000 2.032 42 K HA -0.161 4.157 4.320 -0.002 0.000 0.209 42 K C 2.234 178.835 176.600 0.002 0.000 1.048 42 K CA 1.649 57.928 56.287 -0.012 0.000 0.927 42 K CB -0.149 32.346 32.500 -0.009 0.000 0.712 42 K HN 0.415 nan 8.250 nan 0.000 0.441 43 K N 0.997 121.401 120.400 0.007 0.000 2.057 43 K HA -0.121 4.198 4.320 -0.002 0.000 0.207 43 K C 2.079 178.720 176.600 0.068 0.000 1.049 43 K CA 1.187 57.511 56.287 0.061 0.000 0.931 43 K CB -0.083 32.490 32.500 0.122 0.000 0.714 43 K HN 0.090 nan 8.250 nan 0.000 0.440 44 I N 0.890 121.415 120.570 -0.076 0.000 2.163 44 I HA -0.304 3.865 4.170 -0.002 0.000 0.243 44 I C 2.476 178.662 176.117 0.114 0.000 1.085 44 I CA 1.336 62.596 61.300 -0.066 0.000 1.347 44 I CB -0.415 37.405 38.000 -0.300 0.000 1.044 44 I HN 0.201 nan 8.210 nan 0.000 0.408 45 A N 0.698 123.535 122.820 0.028 0.000 1.908 45 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 45 A C 2.515 180.142 177.584 0.071 0.000 1.181 45 A CA 2.113 54.176 52.037 0.044 0.000 0.627 45 A CB -0.867 18.135 19.000 0.004 0.000 0.818 45 A HN 0.473 nan 8.150 nan 0.000 0.445 46 A N -0.222 122.633 122.820 0.058 0.000 1.930 46 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 46 A C 1.732 179.342 177.584 0.043 0.000 1.175 46 A CA 1.739 53.799 52.037 0.039 0.000 0.627 46 A CB -0.524 18.494 19.000 0.031 0.000 0.815 46 A HN 0.445 nan 8.150 nan 0.000 0.443 47 D N -1.452 119.006 120.400 0.097 0.000 2.178 47 D HA -0.123 4.516 4.640 -0.002 0.000 0.201 47 D C 0.920 177.199 176.300 -0.036 0.000 0.980 47 D CA 1.256 55.284 54.000 0.047 0.000 0.842 47 D CB -0.250 40.626 40.800 0.128 0.000 0.948 47 D HN 0.664 nan 8.370 nan 0.000 0.472 48 Y N 0.168 120.490 120.300 0.037 0.000 2.458 48 Y HA 0.156 4.705 4.550 -0.003 0.000 0.256 48 Y C 2.017 177.888 175.900 -0.048 0.000 1.159 48 Y CA -0.254 57.884 58.100 0.063 0.000 1.261 48 Y CB 0.376 38.859 38.460 0.040 0.000 1.119 48 Y HN -0.203 nan 8.280 nan 0.000 0.524 49 K N 0.597 120.995 120.400 -0.004 0.000 2.044 49 K HA -0.215 4.103 4.320 -0.002 0.000 0.210 49 K C 0.716 177.076 176.600 -0.400 0.000 1.049 49 K CA 2.098 58.303 56.287 -0.138 0.000 0.927 49 K CB -0.037 32.397 32.500 -0.110 0.000 0.713 49 K HN 0.227 nan 8.250 nan 0.000 0.443 50 D N -0.442 119.719 120.400 -0.398 0.000 2.378 50 D HA -0.078 4.561 4.640 -0.002 0.000 0.227 50 D C 0.895 176.883 176.300 -0.520 0.000 1.012 50 D CA 0.583 54.268 54.000 -0.525 0.000 0.905 50 D CB 0.004 40.562 40.800 -0.403 0.000 0.895 50 D HN 0.185 nan 8.370 nan 0.000 0.532 51 F N -0.270 119.562 119.950 -0.196 0.000 2.797 51 F HA 0.084 4.610 4.527 -0.003 0.000 0.302 51 F C 0.331 176.156 175.800 0.042 0.000 1.130 51 F CA -0.146 57.828 58.000 -0.042 0.000 1.387 51 F CB -0.609 38.310 39.000 -0.134 0.000 1.107 51 F HN -0.007 nan 8.300 nan 0.000 0.577 52 H N -0.243 118.929 119.070 0.170 0.000 2.604 52 H HA -0.174 4.381 4.556 -0.002 0.000 0.321 52 H C 0.127 175.533 175.328 0.131 0.000 1.132 52 H CA -0.149 55.971 56.048 0.120 0.000 1.129 52 H CB -1.818 27.998 29.762 0.091 0.000 1.526 52 H HN 0.122 nan 8.280 nan 0.000 0.415 53 L N 0.695 122.016 121.223 0.164 0.000 2.483 53 L HA 0.177 4.516 4.340 -0.002 0.000 0.276 53 L C 1.290 178.215 176.870 0.090 0.000 1.213 53 L CA 1.038 55.950 54.840 0.121 0.000 0.843 53 L CB 0.473 42.558 42.059 0.044 0.000 1.107 53 L HN 0.581 nan 8.230 nan 0.000 0.487 54 T N -1.541 113.057 114.554 0.073 0.000 2.804 54 T HA 0.549 4.897 4.350 -0.002 0.000 0.290 54 T C 0.731 175.436 174.700 0.008 0.000 1.099 54 T CA -0.214 61.911 62.100 0.043 0.000 1.011 54 T CB 1.544 70.446 68.868 0.056 0.000 1.291 54 T HN 0.477 nan 8.240 nan 0.000 0.523 55 A N 0.392 123.208 122.820 -0.007 0.000 1.940 55 A HA -0.059 4.259 4.320 -0.002 0.000 0.219 55 A C 1.778 179.346 177.584 -0.027 0.000 1.176 55 A CA 2.053 54.070 52.037 -0.033 0.000 0.631 55 A CB -1.194 17.790 19.000 -0.027 0.000 0.814 55 A HN 0.839 nan 8.150 nan 0.000 0.446 56 D N -1.147 119.258 120.400 0.008 0.000 2.317 56 D HA -0.003 4.636 4.640 -0.002 0.000 0.211 56 D C 0.369 176.706 176.300 0.061 0.000 0.966 56 D CA 0.851 54.869 54.000 0.029 0.000 0.876 56 D CB -0.073 40.749 40.800 0.036 0.000 0.927 56 D HN 0.463 nan 8.370 nan 0.000 0.519 57 N N 0.198 118.940 118.700 0.070 0.000 2.752 57 N HA 0.164 4.902 4.740 -0.002 0.000 0.260 57 N C -2.903 172.678 175.510 0.118 0.000 1.562 57 N CA -1.522 51.604 53.050 0.126 0.000 0.788 57 N CB 1.474 40.050 38.487 0.149 0.000 1.192 57 N HN -0.123 nan 8.380 nan 0.000 0.503 58 P HA 0.296 nan 4.420 nan 0.000 0.289 58 P C -0.850 176.422 177.300 -0.047 0.000 1.300 58 P CA -0.847 62.210 63.100 -0.072 0.000 0.828 58 P CB 1.472 33.023 31.700 -0.250 0.000 1.235 59 L N 0.956 122.087 121.223 -0.153 0.000 2.315 59 L HA 0.270 4.608 4.340 -0.002 0.000 0.283 59 L C -0.798 175.973 176.870 -0.166 0.000 1.089 59 L CA -0.408 54.332 54.840 -0.166 0.000 0.833 59 L CB -1.175 40.675 42.059 -0.349 0.000 1.170 59 L HN 0.134 nan 8.230 nan 0.000 0.442 60 Y N 5.860 126.112 120.300 -0.079 0.000 2.404 60 Y HA 0.340 4.889 4.550 -0.002 0.000 0.344 60 Y C 0.000 175.843 175.900 -0.096 0.000 0.995 60 Y CA -0.164 57.890 58.100 -0.077 0.000 1.201 60 Y CB 0.642 39.073 38.460 -0.047 0.000 1.151 60 Y HN 0.418 nan 8.280 nan 0.000 0.517 61 L N 5.618 126.823 121.223 -0.029 0.000 2.260 61 L HA 0.260 4.599 4.340 -0.002 0.000 0.289 61 L C -0.867 175.947 176.870 -0.093 0.000 1.057 61 L CA -0.732 54.062 54.840 -0.076 0.000 0.811 61 L CB 0.593 42.560 42.059 -0.154 0.000 1.184 61 L HN 0.426 nan 8.230 nan 0.000 0.429 62 L N 4.327 125.523 121.223 -0.045 0.000 2.315 62 L HA 0.203 4.542 4.340 -0.002 0.000 0.278 62 L C 0.131 176.963 176.870 -0.062 0.000 1.088 62 L CA 0.032 54.839 54.840 -0.055 0.000 0.899 62 L CB 0.763 42.831 42.059 0.016 0.000 1.277 62 L HN 0.630 nan 8.230 nan 0.000 0.431 63 C N 4.761 123.957 119.300 -0.174 0.000 2.663 63 C HA 0.264 4.722 4.460 -0.002 0.000 0.398 63 C C 0.751 175.779 174.990 0.063 0.000 1.356 63 C CA -0.704 58.269 59.018 -0.075 0.000 1.629 63 C CB -0.692 26.926 27.740 -0.204 0.000 2.402 63 C HN 0.477 nan 8.230 nan 0.000 0.598 64 V N 9.601 129.581 119.914 0.111 0.000 2.372 64 V HA 0.174 4.293 4.120 -0.002 0.000 0.261 64 V C 0.651 176.839 176.094 0.158 0.000 1.055 64 V CA 0.105 62.480 62.300 0.126 0.000 0.930 64 V CB 0.125 32.017 31.823 0.115 0.000 1.031 64 V HN 0.743 nan 8.190 nan 0.000 0.479 65 L N 4.999 126.319 121.223 0.162 0.000 2.436 65 L HA 0.318 4.657 4.340 -0.002 0.000 0.265 65 L C 1.410 178.335 176.870 0.092 0.000 1.168 65 L CA -0.174 54.754 54.840 0.147 0.000 0.815 65 L CB 0.716 42.846 42.059 0.119 0.000 1.109 65 L HN 0.598 nan 8.230 nan 0.000 0.462 66 K N 1.600 122.045 120.400 0.075 0.000 2.242 66 K HA 0.033 4.352 4.320 -0.002 0.000 0.200 66 K C 1.840 178.568 176.600 0.212 0.000 1.050 66 K CA 0.791 57.126 56.287 0.080 0.000 0.981 66 K CB 0.038 32.539 32.500 0.003 0.000 0.795 66 K HN 0.914 nan 8.250 nan 0.000 0.477 67 G N 1.572 110.479 108.800 0.179 0.000 2.470 67 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.220 67 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.220 67 G C 1.407 176.445 174.900 0.231 0.000 1.121 67 G CA 1.207 46.424 45.100 0.196 0.000 0.766 67 G HN 0.386 nan 8.290 nan 0.000 0.553 68 S N 0.224 116.079 115.700 0.258 0.000 2.577 68 S HA 0.152 4.620 4.470 -0.002 0.000 0.219 68 S C 1.823 176.589 174.600 0.276 0.000 0.962 68 S CA 0.248 58.615 58.200 0.278 0.000 0.921 68 S CB -0.529 62.842 63.200 0.286 0.000 0.789 68 S HN 0.532 nan 8.310 nan 0.000 0.497 69 F N 1.400 121.419 119.950 0.115 0.000 2.161 69 F HA 0.103 4.629 4.527 -0.002 0.000 0.300 69 F C 1.639 177.469 175.800 0.050 0.000 1.089 69 F CA 0.916 58.983 58.000 0.112 0.000 1.282 69 F CB -0.439 38.624 39.000 0.104 0.000 1.010 69 F HN 0.199 nan 8.300 nan 0.000 0.485 70 I N -0.693 119.405 120.570 -0.788 0.000 2.333 70 I HA -0.154 4.015 4.170 -0.002 0.000 0.246 70 I C 2.367 178.271 176.117 -0.355 0.000 1.106 70 I CA 0.848 61.652 61.300 -0.826 0.000 1.411 70 I CB -0.562 36.748 38.000 -1.150 0.000 1.082 70 I HN 0.221 nan 8.210 nan 0.000 0.420 71 F N 2.044 121.797 119.950 -0.329 0.000 2.126 71 F HA -0.255 4.271 4.527 -0.002 0.000 0.299 71 F C 2.470 178.322 175.800 0.086 0.000 1.096 71 F CA 1.979 60.032 58.000 0.090 0.000 1.255 71 F CB -0.882 38.245 39.000 0.212 0.000 0.997 71 F HN -0.040 nan 8.300 nan 0.000 0.479 72 T N 0.678 115.195 114.554 -0.062 0.000 2.777 72 T HA -0.114 4.235 4.350 -0.002 0.000 0.266 72 T C 2.263 176.895 174.700 -0.113 0.000 1.040 72 T CA 1.448 63.453 62.100 -0.159 0.000 1.141 72 T CB -0.867 67.980 68.868 -0.035 0.000 0.868 72 T HN 0.351 nan 8.240 nan 0.000 0.444 73 A N 1.792 124.580 122.820 -0.053 0.000 1.940 73 A HA -0.159 4.159 4.320 -0.002 0.000 0.219 73 A C 2.080 179.613 177.584 -0.086 0.000 1.176 73 A CA 1.825 53.834 52.037 -0.048 0.000 0.631 73 A CB -0.529 18.448 19.000 -0.039 0.000 0.814 73 A HN 0.348 nan 8.150 nan 0.000 0.446 74 D N -0.770 119.613 120.400 -0.028 0.000 2.149 74 D HA -0.048 4.591 4.640 -0.002 0.000 0.206 74 D C 1.876 178.162 176.300 -0.023 0.000 0.967 74 D CA 1.066 55.065 54.000 -0.001 0.000 0.848 74 D CB -0.452 40.591 40.800 0.404 0.000 0.998 74 D HN 0.336 nan 8.370 nan 0.000 0.474 75 L N 1.125 122.354 121.223 0.009 0.000 2.083 75 L HA -0.062 4.276 4.340 -0.002 0.000 0.209 75 L C 2.038 178.860 176.870 -0.080 0.000 1.083 75 L CA 1.793 56.621 54.840 -0.020 0.000 0.752 75 L CB -0.791 41.011 42.059 -0.430 0.000 0.899 75 L HN -0.025 nan 8.230 nan 0.000 0.433 76 A N -0.186 122.546 122.820 -0.147 0.000 1.917 76 A HA -0.261 4.057 4.320 -0.002 0.000 0.219 76 A C 2.453 179.946 177.584 -0.151 0.000 1.182 76 A CA 2.143 54.093 52.037 -0.144 0.000 0.633 76 A CB -0.588 18.333 19.000 -0.132 0.000 0.819 76 A HN 0.566 nan 8.150 nan 0.000 0.448 77 R N -2.052 118.314 120.500 -0.223 0.000 2.119 77 R HA 0.054 4.393 4.340 -0.002 0.000 0.222 77 R C 1.807 177.913 176.300 -0.323 0.000 1.088 77 R CA 1.198 57.113 56.100 -0.309 0.000 0.984 77 R CB -0.335 29.703 30.300 -0.437 0.000 0.884 77 R HN 0.619 nan 8.270 nan 0.000 0.447 78 F N 0.706 120.585 119.950 -0.118 0.000 2.206 78 F HA -0.115 4.411 4.527 -0.001 0.000 0.298 78 F C 2.112 177.853 175.800 -0.098 0.000 1.090 78 F CA 0.756 58.696 58.000 -0.101 0.000 1.323 78 F CB -0.140 38.814 39.000 -0.076 0.000 1.028 78 F HN -0.072 nan 8.300 nan 0.000 0.492 79 L N -0.260 120.984 121.223 0.036 0.000 2.046 79 L HA -0.237 4.101 4.340 -0.002 0.000 0.208 79 L C 2.797 179.637 176.870 -0.051 0.000 1.077 79 L CA 1.122 55.941 54.840 -0.036 0.000 0.747 79 L CB -0.981 41.020 42.059 -0.097 0.000 0.896 79 L HN 0.143 nan 8.230 nan 0.000 0.432 80 A N -0.004 122.771 122.820 -0.074 0.000 1.917 80 A HA -0.278 4.041 4.320 -0.002 0.000 0.219 80 A C 1.899 179.452 177.584 -0.051 0.000 1.182 80 A CA 2.200 54.192 52.037 -0.075 0.000 0.633 80 A CB -0.649 18.291 19.000 -0.099 0.000 0.819 80 A HN 0.388 nan 8.150 nan 0.000 0.448 81 D N -0.064 120.313 120.400 -0.039 0.000 2.182 81 D HA -0.112 4.526 4.640 -0.002 0.000 0.201 81 D C 1.392 177.694 176.300 0.003 0.000 0.986 81 D CA 1.205 55.200 54.000 -0.008 0.000 0.847 81 D CB -0.182 40.648 40.800 0.050 0.000 0.942 81 D HN 0.450 nan 8.370 nan 0.000 0.467 82 E N -0.516 119.686 120.200 0.004 0.000 2.479 82 E HA 0.172 4.521 4.350 -0.002 0.000 0.193 82 E C 1.344 177.936 176.600 -0.013 0.000 1.049 82 E CA 0.329 56.729 56.400 -0.001 0.000 0.870 82 E CB 0.222 29.922 29.700 -0.001 0.000 0.944 82 E HN 0.280 nan 8.360 nan 0.000 0.492 83 G N 1.163 109.950 108.800 -0.022 0.000 2.168 83 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.257 83 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.257 83 G C 0.381 175.260 174.900 -0.034 0.000 0.997 83 G CA 0.462 45.547 45.100 -0.025 0.000 0.708 83 G HN 0.196 nan 8.290 nan 0.000 0.520 84 V N 2.891 122.774 119.914 -0.052 0.000 2.389 84 V HA 0.363 4.481 4.120 -0.002 0.000 0.264 84 V C -1.098 174.940 176.094 -0.094 0.000 1.049 84 V CA -1.231 61.023 62.300 -0.078 0.000 0.932 84 V CB 1.120 32.876 31.823 -0.112 0.000 1.011 84 V HN 0.278 nan 8.190 nan 0.000 0.475 85 P HA 0.281 nan 4.420 nan 0.000 0.276 85 P C -0.585 176.625 177.300 -0.150 0.000 1.235 85 P CA 0.168 63.208 63.100 -0.099 0.000 0.772 85 P CB 1.461 33.118 31.700 -0.071 0.000 0.871 86 V N 0.727 120.540 119.914 -0.168 0.000 3.074 86 V HA 0.714 4.832 4.120 -0.002 0.000 0.314 86 V C -0.749 175.181 176.094 -0.273 0.000 1.117 86 V CA -0.982 61.183 62.300 -0.225 0.000 1.014 86 V CB 2.582 34.287 31.823 -0.196 0.000 1.057 86 V HN 0.378 nan 8.190 nan 0.000 0.438 87 K N 1.450 121.614 120.400 -0.393 0.000 2.443 87 K HA 0.858 5.177 4.320 -0.002 0.000 0.251 87 K C -1.739 174.705 176.600 -0.259 0.000 0.972 87 K CA -0.839 55.219 56.287 -0.382 0.000 0.833 87 K CB 2.628 34.712 32.500 -0.692 0.000 1.317 87 K HN 0.655 nan 8.250 nan 0.000 0.441 88 V N 1.817 121.638 119.914 -0.155 0.000 2.604 88 V HA 0.433 4.552 4.120 -0.002 0.000 0.305 88 V C -0.636 175.357 176.094 -0.167 0.000 1.043 88 V CA -0.846 61.337 62.300 -0.195 0.000 0.888 88 V CB 1.869 33.554 31.823 -0.229 0.000 0.995 88 V HN 0.685 nan 8.190 nan 0.000 0.429 89 E N 2.302 122.326 120.200 -0.294 0.000 2.369 89 E HA 0.647 4.996 4.350 -0.002 0.000 0.270 89 E C -1.706 174.619 176.600 -0.459 0.000 0.909 89 E CA -0.512 55.794 56.400 -0.157 0.000 0.775 89 E CB 2.966 32.676 29.700 0.017 0.000 1.270 89 E HN 0.472 nan 8.360 nan 0.000 0.445 90 F N 0.707 120.690 119.950 0.055 0.000 2.540 90 F HA 0.524 5.050 4.527 -0.002 0.000 0.317 90 F C 0.187 176.010 175.800 0.038 0.000 1.104 90 F CA -0.676 57.351 58.000 0.046 0.000 0.913 90 F CB 1.445 40.465 39.000 0.032 0.000 1.170 90 F HN 0.156 nan 8.300 nan 0.000 0.450 91 I N 2.582 123.263 120.570 0.185 0.000 2.474 91 I HA 0.402 4.570 4.170 -0.002 0.000 0.294 91 I C -1.119 175.062 176.117 0.106 0.000 1.005 91 I CA -0.667 60.700 61.300 0.111 0.000 1.113 91 I CB 1.945 39.990 38.000 0.074 0.000 1.289 91 I HN 0.551 nan 8.210 nan 0.000 0.436 92 C N 6.516 125.854 119.300 0.063 0.000 2.455 92 C HA 0.830 5.289 4.460 -0.002 0.000 0.321 92 C C 0.357 175.348 174.990 0.002 0.000 1.102 92 C CA -0.155 58.884 59.018 0.035 0.000 1.413 92 C CB -0.408 27.346 27.740 0.024 0.000 1.952 92 C HN 0.880 nan 8.230 nan 0.000 0.428 107 R N 0.416 120.942 120.500 0.044 0.000 2.081 107 R HA 0.134 4.473 4.340 -0.002 0.000 0.235 107 R C 2.337 178.668 176.300 0.052 0.000 1.131 107 R CA 2.765 58.894 56.100 0.048 0.000 0.960 107 R CB -0.654 29.666 30.300 0.033 0.000 0.856 107 R HN 0.727 nan 8.270 nan 0.000 0.436 108 M N -0.787 118.838 119.600 0.041 0.000 2.254 108 M HA -0.109 4.370 4.480 -0.002 0.000 0.265 108 M C 1.565 177.901 176.300 0.060 0.000 1.066 108 M CA 1.243 56.572 55.300 0.049 0.000 1.123 108 M CB 0.009 32.633 32.600 0.040 0.000 1.388 108 M HN 0.212 nan 8.290 nan 0.000 0.425 109 L N 0.642 121.888 121.223 0.039 0.000 2.005 109 L HA -0.195 4.144 4.340 -0.002 0.000 0.207 109 L C 2.118 179.098 176.870 0.182 0.000 1.072 109 L CA 1.727 56.581 54.840 0.024 0.000 0.744 109 L CB -0.675 41.274 42.059 -0.183 0.000 0.895 109 L HN 0.284 nan 8.230 nan 0.000 0.433 110 L N -0.812 120.539 121.223 0.213 0.000 1.978 110 L HA -0.330 4.009 4.340 -0.002 0.000 0.218 110 L C 2.311 179.259 176.870 0.130 0.000 1.075 110 L CA 1.692 56.665 54.840 0.222 0.000 0.767 110 L CB -1.094 41.056 42.059 0.152 0.000 0.890 110 L HN 0.308 nan 8.230 nan 0.000 0.434 111 D N -0.135 120.321 120.400 0.092 0.000 2.160 111 D HA -0.195 4.444 4.640 -0.002 0.000 0.189 111 D C 2.264 178.600 176.300 0.060 0.000 1.003 111 D CA 1.561 55.600 54.000 0.064 0.000 0.846 111 D CB -0.503 40.332 40.800 0.059 0.000 0.949 111 D HN 0.099 nan 8.370 nan 0.000 0.446 112 V N 0.698 120.660 119.914 0.079 0.000 2.295 112 V HA -0.234 3.884 4.120 -0.002 0.000 0.246 112 V C 2.581 178.701 176.094 0.042 0.000 1.049 112 V CA 1.815 64.153 62.300 0.062 0.000 1.024 112 V CB -0.484 31.385 31.823 0.078 0.000 0.648 112 V HN 0.191 nan 8.190 nan 0.000 0.447 113 R N 0.134 120.695 120.500 0.101 0.000 2.117 113 R HA -0.218 4.121 4.340 -0.002 0.000 0.243 113 R C 1.648 177.933 176.300 -0.025 0.000 1.143 113 R CA 2.053 58.190 56.100 0.060 0.000 0.968 113 R CB -0.366 30.004 30.300 0.116 0.000 0.863 113 R HN 0.486 nan 8.270 nan 0.000 0.444 114 D N -0.616 119.778 120.400 -0.009 0.000 2.363 114 D HA -0.043 4.595 4.640 -0.002 0.000 0.226 114 D C 0.950 177.220 176.300 -0.050 0.000 1.020 114 D CA 0.964 54.944 54.000 -0.034 0.000 0.892 114 D CB 0.477 41.270 40.800 -0.012 0.000 0.900 114 D HN 0.343 nan 8.370 nan 0.000 0.531 115 S N -1.277 114.382 115.700 -0.068 0.000 2.780 115 S HA 0.034 4.503 4.470 -0.002 0.000 0.248 115 S C 1.377 175.864 174.600 -0.188 0.000 1.036 115 S CA -0.219 57.923 58.200 -0.096 0.000 1.061 115 S CB -0.076 63.087 63.200 -0.062 0.000 1.037 115 S HN 0.072 nan 8.310 nan 0.000 0.584 116 V N -0.921 118.879 119.914 -0.191 0.000 3.649 116 V HA 0.343 4.461 4.120 -0.002 0.000 0.275 116 V C 0.534 176.498 176.094 -0.217 0.000 1.281 116 V CA -0.102 62.037 62.300 -0.269 0.000 1.143 116 V CB -0.805 30.899 31.823 -0.198 0.000 0.892 116 V HN 0.481 nan 8.190 nan 0.000 0.441 117 E N 1.850 121.954 120.200 -0.160 0.000 2.480 117 E HA -0.029 4.320 4.350 -0.002 0.000 0.258 117 E C 0.463 176.976 176.600 -0.144 0.000 0.984 117 E CA 0.817 57.139 56.400 -0.130 0.000 0.930 117 E CB -0.371 29.271 29.700 -0.097 0.000 0.936 117 E HN 0.710 nan 8.360 nan 0.000 0.466 118 N N 2.068 120.679 118.700 -0.148 0.000 2.693 118 N HA -0.216 4.523 4.740 -0.002 0.000 0.249 118 N C -0.930 174.439 175.510 -0.235 0.000 1.119 118 N CA 0.354 53.301 53.050 -0.173 0.000 0.717 118 N CB -0.241 38.177 38.487 -0.115 0.000 1.071 118 N HN 0.378 nan 8.380 nan 0.000 0.555 119 R N 0.599 120.942 120.500 -0.262 0.000 2.643 119 R HA 0.336 4.675 4.340 -0.002 0.000 0.272 119 R C -0.116 176.014 176.300 -0.284 0.000 0.995 119 R CA -0.459 55.480 56.100 -0.269 0.000 1.032 119 R CB 0.444 30.486 30.300 -0.430 0.000 1.126 119 R HN 0.202 nan 8.270 nan 0.000 0.505 120 H N 2.950 122.031 119.070 0.018 0.000 2.782 120 H HA 0.259 4.814 4.556 -0.002 0.000 0.285 120 H C 0.374 175.758 175.328 0.093 0.000 1.093 120 H CA -0.137 55.927 56.048 0.027 0.000 1.410 120 H CB 0.486 30.265 29.762 0.029 0.000 1.439 120 H HN 0.438 nan 8.280 nan 0.000 0.469 121 I N 0.772 121.437 120.570 0.157 0.000 2.530 121 I HA 0.523 4.692 4.170 -0.002 0.000 0.297 121 I C -0.487 175.715 176.117 0.141 0.000 1.011 121 I CA -1.051 60.324 61.300 0.125 0.000 1.107 121 I CB 2.381 40.398 38.000 0.028 0.000 1.285 121 I HN 0.366 nan 8.210 nan 0.000 0.436 122 M N 6.834 126.500 119.600 0.111 0.000 2.142 122 M HA 0.487 4.966 4.480 -0.002 0.000 0.299 122 M C -1.811 174.542 176.300 0.089 0.000 0.960 122 M CA -0.606 54.764 55.300 0.117 0.000 0.920 122 M CB 1.722 34.370 32.600 0.079 0.000 1.541 122 M HN 0.695 nan 8.290 nan 0.000 0.429 123 L N 5.266 126.554 121.223 0.108 0.000 2.410 123 L HA 0.377 4.716 4.340 -0.002 0.000 0.273 123 L C -0.778 176.164 176.870 0.120 0.000 1.152 123 L CA -0.528 54.372 54.840 0.099 0.000 0.855 123 L CB 1.085 43.207 42.059 0.106 0.000 1.129 123 L HN 0.463 nan 8.230 nan 0.000 0.463 124 V N 3.635 123.613 119.914 0.106 0.000 2.378 124 V HA 0.407 4.526 4.120 -0.002 0.000 0.288 124 V C -0.113 176.108 176.094 0.211 0.000 1.016 124 V CA -0.707 61.687 62.300 0.156 0.000 0.840 124 V CB 1.439 33.295 31.823 0.055 0.000 0.994 124 V HN 0.637 nan 8.190 nan 0.000 0.431 125 E N 2.539 122.899 120.200 0.267 0.000 2.256 125 E HA 0.289 4.637 4.350 -0.002 0.000 0.267 125 E C -0.132 176.587 176.600 0.198 0.000 0.892 125 E CA -0.478 56.046 56.400 0.207 0.000 0.775 125 E CB 2.531 32.317 29.700 0.143 0.000 1.207 125 E HN 0.812 nan 8.360 nan 0.000 0.420 126 D N 1.495 121.977 120.400 0.136 0.000 2.091 126 D HA -0.053 4.585 4.640 -0.002 0.000 0.199 126 D C 0.737 177.018 176.300 -0.032 0.000 0.980 126 D CA 1.165 55.192 54.000 0.046 0.000 0.831 126 D CB 0.358 41.196 40.800 0.063 0.000 0.987 126 D HN 0.295 nan 8.370 nan 0.000 0.460 127 I N -0.105 120.464 120.570 -0.001 0.000 2.644 127 I HA 0.264 4.432 4.170 -0.002 0.000 0.291 127 I C -1.423 174.697 176.117 0.007 0.000 1.180 127 I CA -1.066 60.221 61.300 -0.022 0.000 1.040 127 I CB 3.264 41.233 38.000 -0.051 0.000 1.255 127 I HN -0.277 nan 8.210 nan 0.000 0.422 128 V N 4.901 124.820 119.914 0.008 0.000 2.409 128 V HA 0.346 4.464 4.120 -0.002 0.000 0.291 128 V C -0.301 175.801 176.094 0.013 0.000 1.020 128 V CA -0.151 62.163 62.300 0.023 0.000 0.848 128 V CB 1.687 33.533 31.823 0.038 0.000 0.990 128 V HN 0.807 nan 8.190 nan 0.000 0.430 129 D N 2.754 123.164 120.400 0.018 0.000 3.012 129 D HA 0.018 4.656 4.640 -0.002 0.000 0.230 129 D C 2.045 178.359 176.300 0.022 0.000 1.477 129 D CA 1.153 55.162 54.000 0.016 0.000 1.329 129 D CB 0.411 41.220 40.800 0.015 0.000 0.951 129 D HN 0.473 nan 8.370 nan 0.000 0.224 130 S N 0.202 115.918 115.700 0.027 0.000 2.481 130 S HA 0.220 4.689 4.470 -0.002 0.000 0.231 130 S C 1.559 176.179 174.600 0.033 0.000 0.996 130 S CA 1.358 59.575 58.200 0.029 0.000 0.942 130 S CB -0.092 63.126 63.200 0.029 0.000 0.768 130 S HN 0.936 nan 8.310 nan 0.000 0.520 131 A N 0.451 123.293 122.820 0.038 0.000 3.153 131 A HA -0.179 4.139 4.320 -0.002 0.000 0.265 131 A C 1.319 178.939 177.584 0.060 0.000 1.212 131 A CA 1.056 53.122 52.037 0.048 0.000 1.018 131 A CB -2.607 16.419 19.000 0.045 0.000 1.130 131 A HN 0.539 nan 8.150 nan 0.000 0.873 132 I N 0.012 120.614 120.570 0.054 0.000 2.163 132 I HA -0.225 3.944 4.170 -0.002 0.000 0.243 132 I C 2.577 178.750 176.117 0.093 0.000 1.085 132 I CA 2.485 63.824 61.300 0.064 0.000 1.347 132 I CB -1.924 36.098 38.000 0.036 0.000 1.044 132 I HN 0.545 nan 8.210 nan 0.000 0.408 133 T N 1.680 116.275 114.554 0.069 0.000 2.674 133 T HA -0.184 4.165 4.350 -0.002 0.000 0.265 133 T C 1.973 176.763 174.700 0.150 0.000 1.039 133 T CA 1.366 63.518 62.100 0.087 0.000 1.150 133 T CB -0.574 68.324 68.868 0.050 0.000 0.864 133 T HN 0.176 nan 8.240 nan 0.000 0.427 134 L N 1.240 122.531 121.223 0.113 0.000 2.017 134 L HA -0.083 4.255 4.340 -0.002 0.000 0.208 134 L C 2.614 179.556 176.870 0.120 0.000 1.073 134 L CA 1.886 56.793 54.840 0.111 0.000 0.745 134 L CB -0.970 41.141 42.059 0.087 0.000 0.894 134 L HN 0.290 nan 8.230 nan 0.000 0.432 135 Q N -1.759 118.110 119.800 0.115 0.000 2.061 135 Q HA -0.321 4.018 4.340 -0.002 0.000 0.204 135 Q C 2.345 178.427 176.000 0.138 0.000 0.984 135 Q CA 2.365 58.233 55.803 0.109 0.000 0.846 135 Q CB -0.548 28.248 28.738 0.097 0.000 0.902 135 Q HN 0.661 nan 8.270 nan 0.000 0.421 136 Y N 0.708 121.040 120.300 0.053 0.000 2.165 136 Y HA -0.240 4.308 4.550 -0.002 0.000 0.286 136 Y C 1.763 177.720 175.900 0.095 0.000 1.155 136 Y CA 1.859 59.999 58.100 0.065 0.000 1.164 136 Y CB -0.183 38.296 38.460 0.032 0.000 0.978 136 Y HN 0.127 nan 8.280 nan 0.000 0.513 137 L N -0.774 120.533 121.223 0.141 0.000 2.109 137 L HA -0.207 4.131 4.340 -0.002 0.000 0.207 137 L C 2.515 179.424 176.870 0.064 0.000 1.086 137 L CA 1.221 56.103 54.840 0.070 0.000 0.760 137 L CB -0.432 41.705 42.059 0.129 0.000 0.910 137 L HN 0.324 nan 8.230 nan 0.000 0.437 138 M N -0.986 118.653 119.600 0.065 0.000 2.086 138 M HA -0.162 4.316 4.480 -0.002 0.000 0.261 138 M C 2.483 178.798 176.300 0.026 0.000 1.067 138 M CA 1.582 56.913 55.300 0.052 0.000 1.116 138 M CB -0.314 32.318 32.600 0.053 0.000 1.348 138 M HN 0.120 nan 8.290 nan 0.000 0.407 139 R N -0.405 120.099 120.500 0.007 0.000 2.081 139 R HA -0.105 4.233 4.340 -0.002 0.000 0.235 139 R C 2.073 178.343 176.300 -0.051 0.000 1.131 139 R CA 1.458 57.543 56.100 -0.024 0.000 0.960 139 R CB -1.121 29.163 30.300 -0.026 0.000 0.856 139 R HN 0.344 nan 8.270 nan 0.000 0.436 140 F N 1.246 121.060 119.950 -0.227 0.000 2.095 140 F HA -0.209 4.316 4.527 -0.002 0.000 0.298 140 F C 2.318 178.039 175.800 -0.132 0.000 1.104 140 F CA 1.485 59.345 58.000 -0.234 0.000 1.232 140 F CB -0.033 38.749 39.000 -0.362 0.000 0.987 140 F HN -0.119 nan 8.300 nan 0.000 0.475 141 M N -0.306 119.347 119.600 0.088 0.000 2.132 141 M HA -0.127 4.352 4.480 -0.002 0.000 0.263 141 M C 2.322 178.590 176.300 -0.055 0.000 1.065 141 M CA 1.385 56.699 55.300 0.023 0.000 1.122 141 M CB -1.468 31.163 32.600 0.053 0.000 1.365 141 M HN 0.206 nan 8.290 nan 0.000 0.411 142 L N -0.055 121.139 121.223 -0.048 0.000 2.187 142 L HA -0.155 4.183 4.340 -0.002 0.000 0.213 142 L C 2.577 179.392 176.870 -0.092 0.000 1.100 142 L CA 0.899 55.705 54.840 -0.057 0.000 0.765 142 L CB -0.834 41.203 42.059 -0.037 0.000 0.904 142 L HN 0.263 nan 8.230 nan 0.000 0.437 143 A N 0.298 123.033 122.820 -0.143 0.000 2.015 143 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 143 A C 2.522 180.010 177.584 -0.160 0.000 1.163 143 A CA 1.797 53.732 52.037 -0.170 0.000 0.646 143 A CB -0.532 18.312 19.000 -0.261 0.000 0.806 143 A HN 0.362 nan 8.150 nan 0.000 0.448 144 K N -0.895 119.407 120.400 -0.162 0.000 2.487 144 K HA 0.212 4.530 4.320 -0.002 0.000 0.192 144 K C 0.839 177.376 176.600 -0.106 0.000 1.027 144 K CA 1.015 57.222 56.287 -0.134 0.000 1.054 144 K CB -0.929 31.493 32.500 -0.130 0.000 0.824 144 K HN 0.489 nan 8.250 nan 0.000 0.510 145 K N 0.563 120.906 120.400 -0.094 0.000 3.619 145 K HA -0.082 4.236 4.320 -0.002 0.000 0.275 145 K C -2.505 174.039 176.600 -0.095 0.000 0.993 145 K CA 0.428 56.666 56.287 -0.082 0.000 0.787 145 K CB -2.453 30.003 32.500 -0.073 0.000 1.431 145 K HN 0.784 nan 8.250 nan 0.000 0.451 146 P HA 0.246 nan 4.420 nan 0.000 0.272 146 P C 0.957 178.176 177.300 -0.137 0.000 1.240 146 P CA 0.486 63.511 63.100 -0.126 0.000 0.791 146 P CB 0.939 32.580 31.700 -0.098 0.000 0.978 147 A N 1.925 124.610 122.820 -0.225 0.000 1.933 147 A HA -0.022 4.297 4.320 -0.002 0.000 0.218 147 A C 1.092 178.575 177.584 -0.169 0.000 1.175 147 A CA 1.976 53.847 52.037 -0.276 0.000 0.628 147 A CB -0.882 17.735 19.000 -0.638 0.000 0.814 147 A HN 0.792 nan 8.150 nan 0.000 0.444 148 S N -2.778 112.862 115.700 -0.099 0.000 2.565 148 S HA 0.610 5.079 4.470 -0.002 0.000 0.269 148 S C -1.375 173.270 174.600 0.076 0.000 1.153 148 S CA -0.628 57.593 58.200 0.034 0.000 0.835 148 S CB 1.253 64.514 63.200 0.101 0.000 1.122 148 S HN 1.053 nan 8.310 nan 0.000 0.462 149 L N 0.891 122.168 121.223 0.090 0.000 2.470 149 L HA 0.758 5.096 4.340 -0.002 0.000 0.268 149 L C -1.134 175.814 176.870 0.131 0.000 0.964 149 L CA -0.120 54.781 54.840 0.103 0.000 0.839 149 L CB 1.626 43.719 42.059 0.058 0.000 1.276 149 L HN 0.957 nan 8.230 nan 0.000 0.403 150 K N 1.674 122.188 120.400 0.190 0.000 2.395 150 K HA 0.879 5.197 4.320 -0.002 0.000 0.245 150 K C -1.105 175.618 176.600 0.205 0.000 1.017 150 K CA -0.793 55.619 56.287 0.209 0.000 0.852 150 K CB 2.377 35.092 32.500 0.357 0.000 1.311 150 K HN 0.685 nan 8.250 nan 0.000 0.452 151 T N -2.067 112.611 114.554 0.205 0.000 2.886 151 T HA 0.514 4.862 4.350 -0.002 0.000 0.292 151 T C -1.098 173.778 174.700 0.294 0.000 1.012 151 T CA -0.819 61.402 62.100 0.201 0.000 0.982 151 T CB 1.453 70.403 68.868 0.136 0.000 1.018 151 T HN 0.287 nan 8.240 nan 0.000 0.451 152 V N 2.985 123.080 119.914 0.302 0.000 2.604 152 V HA 0.841 4.959 4.120 -0.002 0.000 0.305 152 V C -1.322 174.985 176.094 0.354 0.000 1.043 152 V CA -0.585 61.938 62.300 0.372 0.000 0.888 152 V CB 1.724 33.738 31.823 0.319 0.000 0.995 152 V HN 0.969 nan 8.190 nan 0.000 0.429 153 V N 7.300 127.396 119.914 0.303 0.000 2.623 153 V HA 0.317 4.435 4.120 -0.002 0.000 0.304 153 V C 0.587 176.677 176.094 -0.007 0.000 1.054 153 V CA -0.297 62.104 62.300 0.168 0.000 0.882 153 V CB 1.526 33.410 31.823 0.101 0.000 1.002 153 V HN 0.929 nan 8.190 nan 0.000 0.424 154 L N 5.578 126.604 121.223 -0.328 0.000 2.005 154 L HA 0.192 4.531 4.340 -0.002 0.000 0.207 154 L C 0.463 177.166 176.870 -0.278 0.000 1.072 154 L CA 2.186 56.631 54.840 -0.658 0.000 0.744 154 L CB 0.009 41.424 42.059 -1.073 0.000 0.895 154 L HN 0.563 nan 8.230 nan 0.000 0.433 155 L N 0.706 121.819 121.223 -0.183 0.000 2.372 155 L HA 0.357 4.696 4.340 -0.002 0.000 0.273 155 L C -1.108 175.725 176.870 -0.062 0.000 0.989 155 L CA -0.629 54.144 54.840 -0.113 0.000 0.841 155 L CB 1.394 43.384 42.059 -0.115 0.000 1.225 155 L HN -0.048 nan 8.230 nan 0.000 0.414 156 D N 3.076 123.452 120.400 -0.039 0.000 2.225 156 D HA 0.235 4.874 4.640 -0.002 0.000 0.248 156 D C -0.409 175.881 176.300 -0.018 0.000 1.096 156 D CA -0.225 53.766 54.000 -0.015 0.000 0.863 156 D CB 1.258 42.056 40.800 -0.002 0.000 1.156 156 D HN 0.313 nan 8.370 nan 0.000 0.450 157 K N 5.266 125.660 120.400 -0.010 0.000 2.724 157 K HA 0.216 4.535 4.320 -0.002 0.000 0.198 157 K C -1.750 174.851 176.600 0.002 0.000 1.099 157 K CA -1.330 54.952 56.287 -0.008 0.000 1.025 157 K CB 1.671 34.166 32.500 -0.008 0.000 1.509 157 K HN 0.314 nan 8.250 nan 0.000 0.564 158 P HA -0.214 nan 4.420 nan 0.000 0.221 158 P C 1.061 178.366 177.300 0.007 0.000 1.145 158 P CA 1.253 64.356 63.100 0.006 0.000 0.795 158 P CB 0.256 31.958 31.700 0.003 0.000 0.775 159 S N -0.773 114.931 115.700 0.006 0.000 2.474 159 S HA 0.001 4.470 4.470 -0.002 0.000 0.235 159 S C 2.186 176.794 174.600 0.013 0.000 0.997 159 S CA 0.978 59.183 58.200 0.009 0.000 0.949 159 S CB -1.599 61.605 63.200 0.008 0.000 0.766 159 S HN 0.229 nan 8.310 nan 0.000 0.517 160 G N 1.285 110.093 108.800 0.014 0.000 2.813 160 G HA2 0.082 4.040 3.960 -0.002 0.000 0.209 160 G HA3 0.082 4.040 3.960 -0.002 0.000 0.209 160 G C 0.555 175.467 174.900 0.020 0.000 1.150 160 G CA -0.577 44.534 45.100 0.019 0.000 0.785 160 G HN 0.231 nan 8.290 nan 0.000 0.535 161 R N 0.694 121.205 120.500 0.018 0.000 2.537 161 R HA 0.095 4.433 4.340 -0.002 0.000 0.281 161 R C 0.729 177.042 176.300 0.021 0.000 0.988 161 R CA 0.172 56.284 56.100 0.020 0.000 1.077 161 R CB 0.727 31.037 30.300 0.018 0.000 0.932 161 R HN 0.091 nan 8.270 nan 0.000 0.409 162 K N 0.980 121.395 120.400 0.024 0.000 2.370 162 K HA 0.124 4.443 4.320 -0.002 0.000 0.194 162 K C 0.682 177.297 176.600 0.026 0.000 1.070 162 K CA 0.496 56.797 56.287 0.024 0.000 0.998 162 K CB 0.523 33.038 32.500 0.026 0.000 0.911 162 K HN 0.493 nan 8.250 nan 0.000 0.533 163 V N -1.345 118.587 119.914 0.029 0.000 3.102 163 V HA 0.510 4.629 4.120 -0.002 0.000 0.312 163 V C -1.079 175.032 176.094 0.028 0.000 1.135 163 V CA -1.292 61.026 62.300 0.031 0.000 1.022 163 V CB 2.420 34.267 31.823 0.040 0.000 1.056 163 V HN -0.144 nan 8.190 nan 0.000 0.436 164 D N 1.800 122.216 120.400 0.025 0.000 2.359 164 D HA 0.568 5.206 4.640 -0.002 0.000 0.230 164 D C -0.381 175.933 176.300 0.024 0.000 1.118 164 D CA 0.094 54.106 54.000 0.021 0.000 0.844 164 D CB 1.211 42.021 40.800 0.016 0.000 1.059 164 D HN 1.060 nan 8.370 nan 0.000 0.493 165 V N 1.766 121.695 119.914 0.024 0.000 2.876 165 V HA 0.566 4.685 4.120 -0.002 0.000 0.312 165 V C -0.797 175.308 176.094 0.018 0.000 1.085 165 V CA -1.250 61.066 62.300 0.026 0.000 0.945 165 V CB 1.792 33.638 31.823 0.039 0.000 1.017 165 V HN 0.333 nan 8.190 nan 0.000 0.428 166 L N 4.641 125.872 121.223 0.014 0.000 2.369 166 L HA 0.545 4.883 4.340 -0.002 0.000 0.279 166 L C -0.218 176.656 176.870 0.006 0.000 1.108 166 L CA 0.363 55.204 54.840 0.001 0.000 0.852 166 L CB 0.834 42.888 42.059 -0.008 0.000 1.169 166 L HN 0.631 nan 8.230 nan 0.000 0.452 167 V N 6.442 126.356 119.914 -0.001 0.000 2.318 167 V HA 0.194 4.312 4.120 -0.002 0.000 0.271 167 V C 0.510 176.579 176.094 -0.041 0.000 1.030 167 V CA -0.255 62.052 62.300 0.012 0.000 0.844 167 V CB 0.807 32.648 31.823 0.029 0.000 1.015 167 V HN 0.821 nan 8.190 nan 0.000 0.460 168 D N 3.040 123.392 120.400 -0.080 0.000 2.149 168 D HA -0.051 4.588 4.640 -0.002 0.000 0.201 168 D C -0.264 175.722 176.300 -0.525 0.000 0.972 168 D CA 1.550 55.349 54.000 -0.336 0.000 0.835 168 D CB 0.077 40.602 40.800 -0.458 0.000 0.966 168 D HN 0.640 nan 8.370 nan 0.000 0.476 169 Y N 0.005 120.357 120.300 0.087 0.000 2.662 169 Y HA 0.305 4.854 4.550 -0.003 0.000 0.358 169 Y C -2.465 173.490 175.900 0.092 0.000 1.041 169 Y CA -2.774 55.383 58.100 0.094 0.000 1.184 169 Y CB 1.085 39.619 38.460 0.124 0.000 1.114 169 Y HN -0.134 nan 8.280 nan 0.000 0.650 170 P HA 0.121 nan 4.420 nan 0.000 0.284 170 P C 0.684 178.035 177.300 0.084 0.000 1.343 170 P CA 0.084 63.241 63.100 0.094 0.000 0.826 170 P CB 1.984 33.710 31.700 0.043 0.000 0.956 171 V N 4.697 124.654 119.914 0.072 0.000 2.379 171 V HA -0.063 4.055 4.120 -0.002 0.000 0.245 171 V C 1.316 177.405 176.094 -0.008 0.000 1.044 171 V CA 1.533 63.862 62.300 0.049 0.000 1.036 171 V CB -0.445 31.401 31.823 0.038 0.000 0.664 171 V HN 0.442 nan 8.190 nan 0.000 0.453 172 I N -1.046 119.498 120.570 -0.044 0.000 2.686 172 I HA 0.380 4.549 4.170 -0.002 0.000 0.295 172 I C -0.622 175.469 176.117 -0.043 0.000 1.114 172 I CA -0.191 61.077 61.300 -0.053 0.000 1.038 172 I CB 2.402 40.347 38.000 -0.091 0.000 1.238 172 I HN -0.104 nan 8.210 nan 0.000 0.420 173 T N 6.332 120.866 114.554 -0.032 0.000 2.823 173 T HA 0.770 5.119 4.350 -0.002 0.000 0.279 173 T C -0.413 174.269 174.700 -0.029 0.000 0.998 173 T CA -0.386 61.698 62.100 -0.025 0.000 0.994 173 T CB 1.247 70.106 68.868 -0.014 0.000 0.960 173 T HN 0.514 nan 8.240 nan 0.000 0.448 174 I N 0.573 121.126 120.570 -0.028 0.000 3.095 174 I HA 0.767 4.936 4.170 -0.002 0.000 0.310 174 I C -2.876 173.231 176.117 -0.018 0.000 1.196 174 I CA -3.131 58.153 61.300 -0.028 0.000 0.985 174 I CB 1.853 39.829 38.000 -0.040 0.000 1.250 174 I HN 0.324 nan 8.210 nan 0.000 0.446 175 P HA 0.260 nan 4.420 nan 0.000 0.277 175 P C -0.868 176.431 177.300 -0.002 0.000 1.276 175 P CA -0.470 62.627 63.100 -0.004 0.000 0.788 175 P CB 0.352 32.052 31.700 -0.000 0.000 1.114 176 R N -0.008 120.497 120.500 0.009 0.000 4.556 176 R HA 0.423 4.762 4.340 -0.002 0.000 0.197 176 R C 0.350 176.671 176.300 0.035 0.000 1.791 176 R CA -0.266 55.845 56.100 0.018 0.000 1.526 176 R CB -0.757 29.561 30.300 0.030 0.000 1.410 176 R HN 0.445 nan 8.270 nan 0.000 0.826 177 A N 1.110 123.943 122.820 0.021 0.000 2.287 177 A HA 0.268 4.587 4.320 -0.002 0.000 0.273 177 A C -0.534 177.094 177.584 0.073 0.000 1.091 177 A CA -0.496 51.571 52.037 0.050 0.000 0.817 177 A CB 0.322 19.337 19.000 0.026 0.000 1.069 177 A HN 0.501 nan 8.150 nan 0.000 0.492 178 F N 1.864 121.821 119.950 0.012 0.000 2.421 178 F HA 0.439 4.965 4.527 -0.003 0.000 0.358 178 F C 0.371 176.186 175.800 0.024 0.000 1.115 178 F CA -0.035 57.985 58.000 0.032 0.000 1.160 178 F CB 0.859 39.889 39.000 0.050 0.000 1.123 178 F HN 0.486 nan 8.300 nan 0.000 0.508 179 V N 6.824 126.462 119.914 -0.460 0.000 2.769 179 V HA 0.785 4.904 4.120 -0.002 0.000 0.312 179 V C -0.483 175.505 176.094 -0.177 0.000 1.058 179 V CA -0.774 61.401 62.300 -0.208 0.000 0.952 179 V CB 1.581 33.313 31.823 -0.151 0.000 1.019 179 V HN 0.775 nan 8.190 nan 0.000 0.445 180 I N 0.622 121.194 120.570 0.004 0.000 3.074 180 I HA 1.071 5.239 4.170 -0.002 0.000 0.310 180 I C 0.165 176.310 176.117 0.046 0.000 1.153 180 I CA -0.474 60.884 61.300 0.096 0.000 0.993 180 I CB 2.038 40.170 38.000 0.219 0.000 1.237 180 I HN 1.569 nan 8.210 nan 0.000 0.443 181 G N 1.463 110.310 108.800 0.077 0.000 2.663 181 G HA2 -0.062 3.897 3.960 -0.002 0.000 0.686 181 G HA3 -0.062 3.897 3.960 -0.002 0.000 0.686 181 G C -0.575 174.399 174.900 0.123 0.000 1.288 181 G CA 0.010 45.133 45.100 0.038 0.000 0.836 181 G HN 2.047 nan 8.290 nan 0.000 0.584 182 Y N -0.355 119.913 120.300 -0.054 0.000 3.168 182 Y HA -0.048 4.502 4.550 -0.001 0.000 0.207 182 Y C 2.013 177.889 175.900 -0.040 0.000 1.280 182 Y CA 3.172 61.240 58.100 -0.053 0.000 1.235 182 Y CB -1.034 37.391 38.460 -0.059 0.000 1.370 182 Y HN 2.831 nan 8.280 nan 0.000 0.537 183 G N -0.450 108.279 108.800 -0.118 0.000 2.241 183 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.244 183 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.244 183 G C 0.334 175.320 174.900 0.144 0.000 0.998 183 G CA 0.146 45.235 45.100 -0.020 0.000 0.621 183 G HN 0.503 nan 8.290 nan 0.000 0.519 184 M N 2.118 121.782 119.600 0.106 0.000 2.277 184 M HA 0.520 4.999 4.480 -0.002 0.000 0.350 184 M C 0.006 176.391 176.300 0.142 0.000 1.180 184 M CA -0.514 54.845 55.300 0.099 0.000 1.103 184 M CB 1.173 33.792 32.600 0.033 0.000 1.577 184 M HN 0.421 nan 8.290 nan 0.000 0.459 185 D N 1.404 121.902 120.400 0.163 0.000 2.414 185 D HA 0.440 5.079 4.640 -0.002 0.000 0.241 185 D C -1.664 174.915 176.300 0.465 0.000 1.008 185 D CA -0.497 53.649 54.000 0.244 0.000 1.001 185 D CB 1.944 42.823 40.800 0.133 0.000 1.277 185 D HN 0.501 nan 8.370 nan 0.000 0.538 186 F N 0.259 120.413 119.950 0.339 0.000 2.460 186 F HA 0.477 5.002 4.527 -0.002 0.000 0.341 186 F C 0.402 176.259 175.800 0.094 0.000 1.130 186 F CA 0.027 58.219 58.000 0.322 0.000 0.962 186 F CB 1.234 40.462 39.000 0.381 0.000 1.171 186 F HN 0.742 nan 8.300 nan 0.000 0.436 187 A N 4.398 126.916 122.820 -0.503 0.000 2.745 187 A HA -0.208 4.110 4.320 -0.002 0.000 0.296 187 A C 0.983 178.442 177.584 -0.208 0.000 1.500 187 A CA 1.338 53.111 52.037 -0.441 0.000 0.766 187 A CB -2.054 16.581 19.000 -0.608 0.000 1.030 187 A HN 1.040 nan 8.150 nan 0.000 0.489 188 E N -2.963 117.167 120.200 -0.116 0.000 3.799 188 E HA -0.207 4.142 4.350 -0.002 0.000 0.320 188 E C 0.350 176.877 176.600 -0.121 0.000 0.760 188 E CA 1.450 57.798 56.400 -0.086 0.000 1.153 188 E CB -2.360 27.283 29.700 -0.096 0.000 1.589 188 E HN 1.082 nan 8.360 nan 0.000 0.448 189 S N -0.949 114.615 115.700 -0.226 0.000 2.693 189 S HA 0.439 4.907 4.470 -0.002 0.000 0.276 189 S C 0.190 174.536 174.600 -0.422 0.000 1.192 189 S CA 0.084 57.978 58.200 -0.510 0.000 0.994 189 S CB 0.551 63.112 63.200 -1.065 0.000 1.012 189 S HN 0.251 nan 8.310 nan 0.000 0.550 190 Y N -1.478 118.860 120.300 0.063 0.000 4.907 190 Y HA -0.248 4.301 4.550 -0.002 0.000 0.246 190 Y C 1.384 177.290 175.900 0.011 0.000 0.968 190 Y CA 0.268 58.377 58.100 0.015 0.000 1.961 190 Y CB -2.324 36.152 38.460 0.027 0.000 1.487 190 Y HN 0.608 nan 8.280 nan 0.000 0.575 191 R N 1.159 121.737 120.500 0.130 0.000 2.193 191 R HA -0.128 4.211 4.340 -0.002 0.000 0.229 191 R C 1.972 178.336 176.300 0.106 0.000 1.110 191 R CA 1.365 57.553 56.100 0.148 0.000 0.988 191 R CB -0.185 30.252 30.300 0.228 0.000 0.871 191 R HN 0.648 nan 8.270 nan 0.000 0.458 192 E N 1.570 121.823 120.200 0.088 0.000 2.435 192 E HA -0.068 4.280 4.350 -0.002 0.000 0.195 192 E C 0.381 176.984 176.600 0.006 0.000 1.029 192 E CA 0.258 56.698 56.400 0.067 0.000 0.865 192 E CB -0.140 29.613 29.700 0.088 0.000 0.833 192 E HN 0.284 nan 8.360 nan 0.000 0.510 193 L N 1.491 122.649 121.223 -0.107 0.000 2.485 193 L HA 0.162 4.500 4.340 -0.002 0.000 0.275 193 L C 1.905 178.742 176.870 -0.055 0.000 1.207 193 L CA -0.263 54.364 54.840 -0.357 0.000 0.855 193 L CB 0.407 41.952 42.059 -0.857 0.000 1.114 193 L HN -0.116 nan 8.230 nan 0.000 0.485 194 R N 0.348 120.939 120.500 0.152 0.000 2.115 194 R HA -0.011 4.328 4.340 -0.002 0.000 0.226 194 R C -0.130 176.255 176.300 0.142 0.000 1.100 194 R CA 0.656 56.871 56.100 0.193 0.000 0.980 194 R CB 0.028 30.441 30.300 0.188 0.000 0.875 194 R HN 0.680 nan 8.270 nan 0.000 0.445 195 D N -0.175 120.333 120.400 0.180 0.000 2.326 195 D HA 0.274 4.912 4.640 -0.002 0.000 0.251 195 D C -0.196 176.116 176.300 0.021 0.000 1.023 195 D CA -0.429 53.609 54.000 0.063 0.000 0.966 195 D CB 1.560 42.441 40.800 0.134 0.000 1.156 195 D HN -0.080 nan 8.370 nan 0.000 0.494 196 I N 1.287 121.831 120.570 -0.044 0.000 2.304 196 I HA 0.194 4.363 4.170 -0.002 0.000 0.291 196 I C -0.119 175.979 176.117 -0.031 0.000 1.018 196 I CA -0.324 60.950 61.300 -0.042 0.000 1.260 196 I CB 0.639 38.581 38.000 -0.095 0.000 1.390 196 I HN 0.094 nan 8.210 nan 0.000 0.475 197 C N 5.683 124.970 119.300 -0.022 0.000 2.470 197 C HA 0.674 5.132 4.460 -0.002 0.000 0.341 197 C C 0.196 175.176 174.990 -0.017 0.000 1.190 197 C CA -0.710 58.297 59.018 -0.017 0.000 1.904 197 C CB 1.766 29.493 27.740 -0.021 0.000 2.354 197 C HN 0.591 nan 8.230 nan 0.000 0.509 198 V N 0.822 120.730 119.914 -0.010 0.000 2.547 198 V HA 0.680 4.799 4.120 -0.002 0.000 0.299 198 V C -0.653 175.451 176.094 0.017 0.000 1.040 198 V CA -0.524 61.784 62.300 0.015 0.000 0.913 198 V CB 1.173 33.002 31.823 0.010 0.000 0.992 198 V HN 0.724 nan 8.190 nan 0.000 0.449 199 L N 3.725 124.988 121.223 0.068 0.000 2.289 199 L HA 0.658 4.997 4.340 -0.002 0.000 0.285 199 L C 0.774 177.643 176.870 -0.003 0.000 1.049 199 L CA -0.307 54.531 54.840 -0.003 0.000 0.804 199 L CB 1.080 43.112 42.059 -0.044 0.000 1.195 199 L HN 0.999 nan 8.230 nan 0.000 0.428 200 K N 2.455 122.831 120.400 -0.040 0.000 2.154 200 K HA 0.616 4.934 4.320 -0.002 0.000 0.264 200 K C 0.570 177.143 176.600 -0.044 0.000 1.008 200 K CA 0.122 56.392 56.287 -0.028 0.000 0.937 200 K CB 0.311 32.794 32.500 -0.029 0.000 1.002 200 K HN 0.656 nan 8.250 nan 0.000 0.469 201 K N 0.000 120.385 120.400 -0.024 0.000 2.780 201 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 201 K CA 0.000 56.272 56.287 -0.026 0.000 0.838 201 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 201 K HN 0.000 nan 8.250 nan 0.000 0.543