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 1dxf_1_B DATA FIRST_RESID 4 DATA SEQUENCE DVFPNKFKAA LAAKQVQIGC WSALSNPIST EVLGLAGFDW LVLDGEHAPN DATA SEQUENCE DISTFIPQLX ALKGSASAPV VRVPTNEPVI IKRLLDIGFY NFLIPFVETK DATA SEQUENCE EEAELAVAST RYPPEGIRGV SVSHRANXFG TVADYFAQSN KNITILVQIE DATA SEQUENCE SQQGVDNVDA IAATEGVDGI FVGPSDLAAA LGHLGNASHP DVQKAIQHIF DATA SEQUENCE NRASAHGKPS GILAPVEADA RRYLEWGATF VAVGSDLGVF RSATQKLADT DATA SEQUENCE FKK 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.221 176.300 -0.131 0.000 2.045 4 D CA 0.000 53.958 54.000 -0.070 0.000 0.868 4 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 5 V N -0.344 119.414 119.914 -0.260 0.000 2.270 5 V HA -0.043 4.078 4.120 0.002 0.000 0.245 5 V C 0.468 176.299 176.094 -0.438 0.000 1.043 5 V CA 1.546 63.529 62.300 -0.528 0.000 1.014 5 V CB -0.308 30.984 31.823 -0.886 0.000 0.645 5 V HN 0.322 nan 8.190 nan 0.000 0.447 6 F N -0.176 119.691 119.950 -0.138 0.000 2.450 6 F HA 0.618 5.146 4.527 0.002 0.000 0.332 6 F C -1.969 173.794 175.800 -0.061 0.000 1.093 6 F CA -3.850 54.087 58.000 -0.107 0.000 1.003 6 F CB -0.186 38.773 39.000 -0.068 0.000 1.151 6 F HN -0.027 nan 8.300 nan 0.000 0.474 7 P HA 0.112 nan 4.420 nan 0.000 0.274 7 P C -0.520 176.849 177.300 0.114 0.000 1.246 7 P CA -0.558 62.615 63.100 0.122 0.000 0.795 7 P CB 0.531 32.257 31.700 0.043 0.000 1.006 8 N N 1.516 120.276 118.700 0.099 0.000 2.448 8 N HA 0.009 4.750 4.740 0.002 0.000 0.250 8 N C 0.691 176.245 175.510 0.073 0.000 1.136 8 N CA 0.144 53.252 53.050 0.097 0.000 0.953 8 N CB 0.150 38.702 38.487 0.108 0.000 1.251 8 N HN 0.241 nan 8.380 nan 0.000 0.502 9 K N 2.125 122.576 120.400 0.086 0.000 2.097 9 K HA -0.154 4.167 4.320 0.002 0.000 0.206 9 K C 1.354 178.020 176.600 0.111 0.000 1.049 9 K CA 1.030 57.365 56.287 0.080 0.000 0.933 9 K CB -0.087 32.463 32.500 0.084 0.000 0.717 9 K HN 0.433 nan 8.250 nan 0.000 0.442 10 F N 2.738 122.685 119.950 -0.005 0.000 2.171 10 F HA -0.155 4.373 4.527 0.002 0.000 0.300 10 F C 2.216 177.965 175.800 -0.085 0.000 1.090 10 F CA 1.418 59.398 58.000 -0.034 0.000 1.293 10 F CB -0.119 38.874 39.000 -0.012 0.000 1.013 10 F HN -0.162 nan 8.300 nan 0.000 0.486 11 K N 0.103 120.417 120.400 -0.144 0.000 2.097 11 K HA -0.123 4.198 4.320 0.002 0.000 0.206 11 K C 2.201 178.660 176.600 -0.235 0.000 1.049 11 K CA 1.136 57.270 56.287 -0.255 0.000 0.933 11 K CB -0.345 32.102 32.500 -0.089 0.000 0.717 11 K HN 0.313 nan 8.250 nan 0.000 0.442 12 A N 1.057 123.797 122.820 -0.133 0.000 1.873 12 A HA -0.047 4.274 4.320 0.002 0.000 0.215 12 A C 2.331 179.840 177.584 -0.124 0.000 1.186 12 A CA 1.661 53.636 52.037 -0.103 0.000 0.616 12 A CB -0.803 18.170 19.000 -0.046 0.000 0.823 12 A HN 0.445 nan 8.150 nan 0.000 0.442 13 A N -0.103 122.643 122.820 -0.125 0.000 1.908 13 A HA -0.102 4.219 4.320 0.002 0.000 0.218 13 A C 2.194 179.667 177.584 -0.185 0.000 1.181 13 A CA 1.615 53.587 52.037 -0.109 0.000 0.627 13 A CB -0.702 18.272 19.000 -0.044 0.000 0.818 13 A HN 0.479 nan 8.150 nan 0.000 0.445 14 L N -0.821 120.187 121.223 -0.358 0.000 2.012 14 L HA -0.237 4.104 4.340 0.002 0.000 0.210 14 L C 3.129 179.851 176.870 -0.247 0.000 1.073 14 L CA 1.236 55.834 54.840 -0.404 0.000 0.748 14 L CB -0.634 41.010 42.059 -0.690 0.000 0.891 14 L HN 0.444 nan 8.230 nan 0.000 0.431 15 A N -0.031 122.658 122.820 -0.219 0.000 1.940 15 A HA -0.174 4.147 4.320 0.002 0.000 0.219 15 A C 2.280 179.806 177.584 -0.096 0.000 1.176 15 A CA 1.771 53.723 52.037 -0.142 0.000 0.631 15 A CB -0.660 18.267 19.000 -0.123 0.000 0.814 15 A HN 0.430 nan 8.150 nan 0.000 0.446 16 A N -1.704 121.063 122.820 -0.090 0.000 2.259 16 A HA 0.330 4.651 4.320 0.002 0.000 0.208 16 A C 0.991 178.549 177.584 -0.043 0.000 1.201 16 A CA 0.856 52.861 52.037 -0.054 0.000 0.824 16 A CB -0.330 18.645 19.000 -0.043 0.000 0.838 16 A HN 0.402 nan 8.150 nan 0.000 0.485 17 K N -0.594 119.771 120.400 -0.059 0.000 3.016 17 K HA -0.220 4.101 4.320 0.002 0.000 0.262 17 K C 0.221 176.816 176.600 -0.008 0.000 1.043 17 K CA 1.436 57.703 56.287 -0.033 0.000 0.761 17 K CB -2.024 30.466 32.500 -0.016 0.000 1.230 17 K HN 0.953 nan 8.250 nan 0.000 0.485 18 Q N -1.049 118.744 119.800 -0.012 0.000 2.259 18 Q HA 0.458 4.799 4.340 0.002 0.000 0.246 18 Q C -0.043 175.988 176.000 0.051 0.000 0.920 18 Q CA -1.028 54.788 55.803 0.021 0.000 0.895 18 Q CB 1.347 30.098 28.738 0.022 0.000 1.220 18 Q HN -0.036 nan 8.270 nan 0.000 0.439 19 V N 3.055 123.017 119.914 0.081 0.000 2.557 19 V HA -0.064 4.057 4.120 0.002 0.000 0.301 19 V C 0.083 176.287 176.094 0.183 0.000 1.026 19 V CA 0.427 62.805 62.300 0.129 0.000 1.137 19 V CB 0.285 32.183 31.823 0.124 0.000 0.917 19 V HN 0.744 nan 8.190 nan 0.000 0.484 20 Q N 4.659 124.614 119.800 0.259 0.000 2.341 20 Q HA 0.482 4.823 4.340 0.002 0.000 0.268 20 Q C -0.853 175.538 176.000 0.652 0.000 1.013 20 Q CA -0.600 55.434 55.803 0.386 0.000 0.798 20 Q CB 2.296 31.193 28.738 0.265 0.000 1.253 20 Q HN 0.516 nan 8.270 nan 0.000 0.457 21 I N 2.320 123.262 120.570 0.620 0.000 2.307 21 I HA 0.463 4.634 4.170 0.002 0.000 0.289 21 I C 0.748 177.236 176.117 0.618 0.000 1.021 21 I CA -0.130 61.529 61.300 0.598 0.000 1.224 21 I CB 0.742 38.953 38.000 0.351 0.000 1.376 21 I HN 0.484 nan 8.210 nan 0.000 0.470 22 G N 4.814 113.772 108.800 0.264 0.000 2.735 22 G HA2 0.604 4.565 3.960 0.002 0.000 0.301 22 G HA3 0.604 4.565 3.960 0.002 0.000 0.301 22 G C -1.513 172.969 174.900 -0.696 0.000 1.279 22 G CA -0.385 44.269 45.100 -0.744 0.000 1.019 22 G HN 0.615 nan 8.290 nan 0.000 0.497 23 C N -0.599 118.064 119.300 -1.061 0.000 2.797 23 C HA 0.748 5.209 4.460 0.002 0.000 0.306 23 C C -0.694 173.980 174.990 -0.527 0.000 1.207 23 C CA -0.960 57.525 59.018 -0.889 0.000 1.507 23 C CB 0.875 27.686 27.740 -1.548 0.000 2.028 23 C HN 0.705 nan 8.230 nan 0.000 0.475 24 W N 2.464 123.500 121.300 -0.440 0.000 2.283 24 W HA 0.523 5.184 4.660 0.001 0.000 0.341 24 W C 0.015 176.407 176.519 -0.212 0.000 1.206 24 W CA 0.128 57.305 57.345 -0.280 0.000 1.294 24 W CB 1.760 31.119 29.460 -0.169 0.000 1.154 24 W HN 0.659 nan 8.180 nan 0.000 0.613 25 S N 1.599 117.228 115.700 -0.119 0.000 2.672 25 S HA 0.593 5.064 4.470 0.002 0.000 0.291 25 S C -0.053 174.567 174.600 0.033 0.000 1.145 25 S CA -0.007 58.164 58.200 -0.049 0.000 1.013 25 S CB 1.292 64.428 63.200 -0.107 0.000 1.017 25 S HN 0.542 nan 8.310 nan 0.000 0.487 26 A N 4.584 127.446 122.820 0.071 0.000 2.427 26 A HA 0.370 4.691 4.320 0.002 0.000 0.225 26 A C 1.353 178.951 177.584 0.022 0.000 1.257 26 A CA -0.094 51.992 52.037 0.081 0.000 0.985 26 A CB -0.212 18.870 19.000 0.138 0.000 1.136 26 A HN 0.723 nan 8.150 nan 0.000 0.538 27 L N 0.268 121.486 121.223 -0.009 0.000 2.349 27 L HA -0.110 4.231 4.340 0.002 0.000 0.220 27 L C 0.693 177.528 176.870 -0.059 0.000 1.130 27 L CA 0.942 55.752 54.840 -0.049 0.000 0.791 27 L CB -0.495 41.503 42.059 -0.100 0.000 0.918 27 L HN 0.389 nan 8.230 nan 0.000 0.444 28 S N 1.285 116.951 115.700 -0.056 0.000 3.550 28 S HA -0.207 4.265 4.470 0.002 0.000 0.372 28 S C -0.120 174.431 174.600 -0.082 0.000 0.966 28 S CA 1.017 59.167 58.200 -0.084 0.000 1.229 28 S CB -1.701 61.439 63.200 -0.100 0.000 0.917 28 S HN 0.900 nan 8.310 nan 0.000 0.496 29 N N -2.565 116.095 118.700 -0.067 0.000 2.555 29 N HA 0.515 5.256 4.740 0.002 0.000 0.265 29 N C -2.040 173.441 175.510 -0.048 0.000 1.135 29 N CA -1.736 51.278 53.050 -0.061 0.000 0.925 29 N CB 1.129 39.575 38.487 -0.067 0.000 1.662 29 N HN -0.092 nan 8.380 nan 0.000 0.489 30 P HA -0.177 nan 4.420 nan 0.000 0.215 30 P C 1.215 178.496 177.300 -0.032 0.000 1.153 30 P CA 1.025 64.109 63.100 -0.028 0.000 0.853 30 P CB 0.186 31.872 31.700 -0.023 0.000 0.788 31 I N 1.400 121.946 120.570 -0.039 0.000 2.099 31 I HA -0.215 3.956 4.170 0.002 0.000 0.239 31 I C 2.745 178.833 176.117 -0.048 0.000 1.066 31 I CA 2.515 63.791 61.300 -0.040 0.000 1.324 31 I CB -2.212 35.760 38.000 -0.046 0.000 1.037 31 I HN 0.142 nan 8.210 nan 0.000 0.401 32 S N -0.209 115.448 115.700 -0.071 0.000 2.383 32 S HA -0.123 4.348 4.470 0.002 0.000 0.227 32 S C 1.951 176.518 174.600 -0.054 0.000 1.026 32 S CA 1.562 59.711 58.200 -0.085 0.000 0.981 32 S CB -1.002 62.107 63.200 -0.152 0.000 0.818 32 S HN 0.429 nan 8.310 nan 0.000 0.472 33 T N 1.924 116.451 114.554 -0.046 0.000 2.915 33 T HA -0.030 4.321 4.350 0.002 0.000 0.269 33 T C 1.688 176.380 174.700 -0.013 0.000 1.071 33 T CA 1.472 63.554 62.100 -0.029 0.000 1.132 33 T CB -0.321 68.534 68.868 -0.022 0.000 0.878 33 T HN 0.719 nan 8.240 nan 0.000 0.479 34 E N 0.634 120.826 120.200 -0.014 0.000 2.072 34 E HA -0.103 4.249 4.350 0.002 0.000 0.191 34 E C 2.092 178.695 176.600 0.005 0.000 0.985 34 E CA 0.854 57.251 56.400 -0.005 0.000 0.801 34 E CB -0.042 29.653 29.700 -0.008 0.000 0.750 34 E HN 0.256 nan 8.360 nan 0.000 0.452 35 V N 1.314 121.229 119.914 0.002 0.000 2.407 35 V HA -0.223 3.898 4.120 0.002 0.000 0.248 35 V C 2.393 178.509 176.094 0.036 0.000 1.055 35 V CA 1.349 63.658 62.300 0.015 0.000 1.049 35 V CB -0.477 31.351 31.823 0.008 0.000 0.662 35 V HN 0.342 nan 8.190 nan 0.000 0.455 36 L N 1.677 122.918 121.223 0.030 0.000 2.046 36 L HA -0.003 4.338 4.340 0.002 0.000 0.208 36 L C 2.328 179.253 176.870 0.092 0.000 1.077 36 L CA 2.321 57.197 54.840 0.059 0.000 0.747 36 L CB -1.250 40.815 42.059 0.010 0.000 0.896 36 L HN 0.278 nan 8.230 nan 0.000 0.432 37 G N -0.767 108.065 108.800 0.054 0.000 2.535 37 G HA2 -0.180 3.781 3.960 0.002 0.000 0.218 37 G HA3 -0.180 3.781 3.960 0.002 0.000 0.218 37 G C 1.474 176.414 174.900 0.065 0.000 1.122 37 G CA 0.893 46.029 45.100 0.059 0.000 0.769 37 G HN 0.462 nan 8.290 nan 0.000 0.549 38 L N 0.053 121.312 121.223 0.059 0.000 2.341 38 L HA 0.144 4.485 4.340 0.002 0.000 0.214 38 L C 3.249 180.143 176.870 0.041 0.000 1.115 38 L CA 0.496 55.362 54.840 0.043 0.000 0.820 38 L CB -0.310 41.768 42.059 0.033 0.000 0.944 38 L HN 0.248 nan 8.230 nan 0.000 0.452 39 A N 0.533 123.401 122.820 0.079 0.000 1.903 39 A HA -0.130 4.191 4.320 0.002 0.000 0.219 39 A C 1.921 179.436 177.584 -0.115 0.000 1.191 39 A CA 2.073 54.125 52.037 0.025 0.000 0.638 39 A CB -0.775 18.346 19.000 0.201 0.000 0.823 39 A HN 0.565 nan 8.150 nan 0.000 0.451 40 G N -3.709 105.058 108.800 -0.055 0.000 2.175 40 G HA2 -0.115 3.846 3.960 0.002 0.000 0.182 40 G HA3 -0.115 3.846 3.960 0.002 0.000 0.182 40 G C 0.032 174.867 174.900 -0.109 0.000 1.003 40 G CA -0.160 44.886 45.100 -0.091 0.000 0.666 40 G HN 0.338 nan 8.290 nan 0.000 0.506 41 F N 1.564 121.531 119.950 0.029 0.000 2.545 41 F HA 0.287 4.815 4.527 0.002 0.000 0.348 41 F C 1.597 177.452 175.800 0.092 0.000 1.163 41 F CA 0.503 58.528 58.000 0.041 0.000 1.331 41 F CB 0.567 39.539 39.000 -0.046 0.000 1.138 41 F HN -0.026 nan 8.300 nan 0.000 0.602 42 D N 0.821 121.457 120.400 0.394 0.000 2.317 42 D HA -0.071 4.570 4.640 0.002 0.000 0.211 42 D C -0.200 176.325 176.300 0.376 0.000 0.966 42 D CA 1.094 55.322 54.000 0.380 0.000 0.876 42 D CB 0.182 41.261 40.800 0.464 0.000 0.927 42 D HN 0.446 nan 8.370 nan 0.000 0.519 43 W N 0.364 121.673 121.300 0.015 0.000 3.479 43 W HA 0.518 5.179 4.660 0.001 0.000 0.304 43 W C -2.290 174.149 176.519 -0.134 0.000 1.243 43 W CA -1.141 56.069 57.345 -0.224 0.000 1.202 43 W CB 0.038 29.189 29.460 -0.515 0.000 1.346 43 W HN -0.384 nan 8.180 nan 0.000 0.539 44 L N 2.828 123.934 121.223 -0.195 0.000 2.362 44 L HA 0.550 4.891 4.340 0.002 0.000 0.275 44 L C -0.248 176.404 176.870 -0.362 0.000 0.998 44 L CA -1.272 53.356 54.840 -0.353 0.000 0.820 44 L CB 2.083 44.019 42.059 -0.206 0.000 1.270 44 L HN 0.173 nan 8.230 nan 0.000 0.415 45 V N 4.888 124.443 119.914 -0.598 0.000 2.334 45 V HA 0.236 4.357 4.120 0.002 0.000 0.267 45 V C 0.342 176.082 176.094 -0.590 0.000 1.040 45 V CA -0.312 61.550 62.300 -0.730 0.000 0.866 45 V CB 1.124 32.041 31.823 -1.510 0.000 1.019 45 V HN 0.511 nan 8.190 nan 0.000 0.468 46 L N 4.403 125.431 121.223 -0.325 0.000 2.385 46 L HA 0.284 4.625 4.340 0.002 0.000 0.285 46 L C 0.433 177.258 176.870 -0.075 0.000 1.125 46 L CA -0.235 54.566 54.840 -0.066 0.000 0.890 46 L CB 0.277 42.475 42.059 0.232 0.000 1.251 46 L HN 0.560 nan 8.230 nan 0.000 0.445 47 D N 2.827 123.165 120.400 -0.103 0.000 2.346 47 D HA 0.090 4.731 4.640 0.002 0.000 0.260 47 D C 0.951 177.343 176.300 0.154 0.000 1.252 47 D CA 0.112 54.118 54.000 0.010 0.000 0.895 47 D CB 1.665 42.570 40.800 0.174 0.000 1.097 47 D HN 0.587 nan 8.370 nan 0.000 0.489 48 G N 3.182 112.095 108.800 0.189 0.000 3.393 48 G HA2 -0.025 3.936 3.960 0.002 0.000 0.255 48 G HA3 -0.025 3.936 3.960 0.002 0.000 0.255 48 G C 0.893 175.856 174.900 0.105 0.000 1.097 48 G CA -0.221 45.023 45.100 0.240 0.000 0.780 48 G HN 0.560 nan 8.290 nan 0.000 0.540 49 E N -0.454 119.800 120.200 0.090 0.000 2.228 49 E HA 0.068 4.419 4.350 0.002 0.000 0.197 49 E C 0.868 177.356 176.600 -0.186 0.000 0.909 49 E CA 0.061 56.450 56.400 -0.019 0.000 0.911 49 E CB 0.394 30.123 29.700 0.048 0.000 0.887 49 E HN 0.485 nan 8.360 nan 0.000 0.481 50 H N -0.540 118.617 119.070 0.144 0.000 2.674 50 H HA 0.482 5.039 4.556 0.002 0.000 0.274 50 H C -0.669 174.718 175.328 0.099 0.000 1.121 50 H CA 0.193 56.312 56.048 0.118 0.000 1.132 50 H CB 1.554 31.388 29.762 0.121 0.000 1.606 50 H HN 0.096 nan 8.280 nan 0.000 0.558 51 A N 1.042 123.954 122.820 0.152 0.000 2.413 51 A HA 0.441 4.762 4.320 0.002 0.000 0.307 51 A C -2.284 175.310 177.584 0.017 0.000 1.087 51 A CA -1.831 50.263 52.037 0.094 0.000 0.750 51 A CB 1.234 20.297 19.000 0.104 0.000 1.296 51 A HN -0.010 nan 8.150 nan 0.000 0.423 52 P HA 0.053 nan 4.420 nan 0.000 0.238 52 P C -0.710 176.512 177.300 -0.130 0.000 1.714 52 P CA 0.179 63.247 63.100 -0.053 0.000 0.908 52 P CB -0.418 31.260 31.700 -0.037 0.000 1.893 53 N N 2.055 120.640 118.700 -0.192 0.000 2.466 53 N HA 0.338 5.079 4.740 0.002 0.000 0.294 53 N C -0.108 175.073 175.510 -0.548 0.000 1.129 53 N CA 0.139 52.910 53.050 -0.465 0.000 0.931 53 N CB 1.748 39.876 38.487 -0.598 0.000 1.193 53 N HN 0.252 nan 8.380 nan 0.000 0.500 54 D N -1.461 118.452 120.400 -0.811 0.000 2.738 54 D HA 0.178 4.819 4.640 0.002 0.000 0.308 54 D C 1.019 177.155 176.300 -0.274 0.000 1.311 54 D CA -0.635 53.126 54.000 -0.398 0.000 0.799 54 D CB 0.216 40.939 40.800 -0.129 0.000 1.332 54 D HN 0.273 nan 8.370 nan 0.000 0.441 55 I N -0.037 120.638 120.570 0.174 0.000 2.229 55 I HA -0.302 3.869 4.170 0.002 0.000 0.250 55 I C 1.834 178.026 176.117 0.124 0.000 1.096 55 I CA 1.677 63.143 61.300 0.277 0.000 1.358 55 I CB -0.393 37.726 38.000 0.198 0.000 1.047 55 I HN 0.318 nan 8.210 nan 0.000 0.422 56 S N -0.287 115.424 115.700 0.019 0.000 2.453 56 S HA -0.111 4.360 4.470 0.002 0.000 0.231 56 S C 1.955 176.532 174.600 -0.039 0.000 1.005 56 S CA 1.695 59.893 58.200 -0.004 0.000 0.949 56 S CB -0.217 62.971 63.200 -0.019 0.000 0.774 56 S HN 0.674 nan 8.310 nan 0.000 0.510 57 T N -1.498 112.981 114.554 -0.125 0.000 3.037 57 T HA 0.204 4.555 4.350 0.002 0.000 0.252 57 T C 1.380 176.037 174.700 -0.073 0.000 1.073 57 T CA 0.059 62.069 62.100 -0.150 0.000 1.091 57 T CB -0.365 68.344 68.868 -0.264 0.000 0.935 57 T HN 0.181 nan 8.240 nan 0.000 0.488 58 F N 1.991 121.961 119.950 0.035 0.000 2.113 58 F HA 0.273 4.801 4.527 0.002 0.000 0.297 58 F C 2.260 178.023 175.800 -0.061 0.000 1.103 58 F CA -0.111 57.922 58.000 0.054 0.000 1.248 58 F CB -0.750 38.367 39.000 0.195 0.000 0.999 58 F HN 0.114 nan 8.300 nan 0.000 0.475 59 I N -0.018 120.632 120.570 0.133 0.000 2.163 59 I HA -0.253 3.918 4.170 0.002 0.000 0.243 59 I C -0.424 175.692 176.117 -0.002 0.000 1.085 59 I CA 1.509 62.817 61.300 0.013 0.000 1.347 59 I CB -1.773 36.244 38.000 0.028 0.000 1.044 59 I HN 0.081 nan 8.210 nan 0.000 0.408 60 P HA -0.167 nan 4.420 nan 0.000 0.216 60 P C 1.535 178.832 177.300 -0.006 0.000 1.153 60 P CA 1.390 64.488 63.100 -0.003 0.000 0.848 60 P CB -0.029 31.666 31.700 -0.007 0.000 0.787 61 Q N -1.103 118.705 119.800 0.013 0.000 2.119 61 Q HA -0.051 4.290 4.340 0.002 0.000 0.201 61 Q C 1.112 177.104 176.000 -0.013 0.000 0.972 61 Q CA 0.558 56.372 55.803 0.018 0.000 0.847 61 Q CB -0.436 28.345 28.738 0.072 0.000 0.903 61 Q HN 0.283 nan 8.270 nan 0.000 0.433 65 L N 0.955 122.167 121.223 -0.019 0.000 2.567 65 L HA 0.179 4.520 4.340 0.002 0.000 0.225 65 L C 0.230 177.093 176.870 -0.011 0.000 1.119 65 L CA 0.171 55.002 54.840 -0.013 0.000 0.871 65 L CB -0.034 42.013 42.059 -0.020 0.000 1.036 65 L HN 0.187 nan 8.230 nan 0.000 0.459 66 K N 0.700 121.090 120.400 -0.016 0.000 2.447 66 K HA 0.213 4.534 4.320 0.002 0.000 0.281 66 K C 1.103 177.701 176.600 -0.003 0.000 1.031 66 K CA 0.755 57.036 56.287 -0.010 0.000 1.019 66 K CB 0.410 32.903 32.500 -0.011 0.000 0.918 66 K HN 0.227 nan 8.250 nan 0.000 0.476 67 G N 1.559 110.360 108.800 0.001 0.000 2.254 67 G HA2 -0.294 3.667 3.960 0.002 0.000 0.225 67 G HA3 -0.294 3.667 3.960 0.002 0.000 0.225 67 G C 0.323 175.230 174.900 0.011 0.000 1.003 67 G CA 0.166 45.269 45.100 0.005 0.000 0.622 67 G HN 0.616 nan 8.290 nan 0.000 0.507 68 S N 0.718 116.425 115.700 0.013 0.000 2.576 68 S HA 0.616 5.087 4.470 0.002 0.000 0.276 68 S C 1.693 176.311 174.600 0.029 0.000 1.339 68 S CA 0.745 58.959 58.200 0.023 0.000 1.039 68 S CB 1.244 64.459 63.200 0.025 0.000 0.902 68 S HN 1.602 nan 8.310 nan 0.000 0.516 69 A N 3.775 126.618 122.820 0.039 0.000 2.119 69 A HA 0.220 4.541 4.320 0.002 0.000 0.216 69 A C 1.081 178.703 177.584 0.063 0.000 1.152 69 A CA 0.210 52.276 52.037 0.049 0.000 0.708 69 A CB -0.439 18.590 19.000 0.050 0.000 0.805 69 A HN 0.703 nan 8.150 nan 0.000 0.460 70 S N 0.701 116.440 115.700 0.064 0.000 2.533 70 S HA 0.453 4.924 4.470 0.002 0.000 0.282 70 S C 0.330 174.939 174.600 0.015 0.000 1.304 70 S CA 0.024 58.265 58.200 0.068 0.000 1.063 70 S CB 0.971 64.217 63.200 0.078 0.000 0.881 70 S HN 0.620 nan 8.310 nan 0.000 0.493 71 A N 5.362 128.155 122.820 -0.044 0.000 2.302 71 A HA 0.527 4.848 4.320 0.002 0.000 0.295 71 A C -2.586 174.908 177.584 -0.149 0.000 1.235 71 A CA -1.674 50.278 52.037 -0.142 0.000 0.876 71 A CB -0.164 18.581 19.000 -0.425 0.000 1.133 71 A HN 0.438 nan 8.150 nan 0.000 0.533 72 P HA 0.328 nan 4.420 nan 0.000 0.276 72 P C -0.831 176.470 177.300 0.001 0.000 1.243 72 P CA 0.020 63.117 63.100 -0.005 0.000 0.768 72 P CB 1.153 32.868 31.700 0.025 0.000 0.856 73 V N 4.760 124.629 119.914 -0.075 0.000 2.588 73 V HA 0.345 4.466 4.120 0.002 0.000 0.304 73 V C -0.089 175.733 176.094 -0.452 0.000 1.042 73 V CA -0.849 61.340 62.300 -0.185 0.000 0.877 73 V CB 2.378 34.173 31.823 -0.045 0.000 0.996 73 V HN 0.280 nan 8.190 nan 0.000 0.425 74 V N 5.745 125.127 119.914 -0.888 0.000 2.427 74 V HA 0.579 4.700 4.120 0.002 0.000 0.286 74 V C 0.072 175.748 176.094 -0.696 0.000 1.034 74 V CA -0.577 60.978 62.300 -1.242 0.000 0.893 74 V CB 1.546 31.814 31.823 -2.591 0.000 0.982 74 V HN 0.865 nan 8.190 nan 0.000 0.452 75 R N 5.622 125.845 120.500 -0.461 0.000 2.233 75 R HA 0.361 4.702 4.340 0.002 0.000 0.334 75 R C -0.469 175.764 176.300 -0.112 0.000 1.037 75 R CA -0.297 55.677 56.100 -0.210 0.000 0.920 75 R CB 1.140 31.373 30.300 -0.112 0.000 1.137 75 R HN 0.798 nan 8.270 nan 0.000 0.492 76 V N 3.388 123.262 119.914 -0.068 0.000 2.872 76 V HA 0.147 4.268 4.120 0.002 0.000 0.307 76 V C -1.399 174.728 176.094 0.054 0.000 1.072 76 V CA -1.031 61.272 62.300 0.004 0.000 1.148 76 V CB 0.820 32.680 31.823 0.061 0.000 0.954 76 V HN 0.582 nan 8.190 nan 0.000 0.490 77 P HA -0.008 nan 4.420 nan 0.000 0.218 77 P C 0.628 177.970 177.300 0.071 0.000 1.149 77 P CA 1.406 64.539 63.100 0.054 0.000 0.817 77 P CB 0.238 31.965 31.700 0.045 0.000 0.785 78 T N -1.369 113.231 114.554 0.076 0.000 2.827 78 T HA 0.199 4.550 4.350 0.002 0.000 0.328 78 T C -1.500 173.245 174.700 0.075 0.000 1.598 78 T CA -0.710 61.444 62.100 0.091 0.000 1.043 78 T CB 0.646 69.553 68.868 0.064 0.000 1.447 78 T HN -0.238 nan 8.240 nan 0.000 0.491 79 N N 3.137 121.886 118.700 0.083 0.000 2.421 79 N HA 0.305 5.046 4.740 0.002 0.000 0.260 79 N C -0.809 174.718 175.510 0.030 0.000 1.173 79 N CA -0.035 53.048 53.050 0.054 0.000 0.960 79 N CB -0.201 38.326 38.487 0.067 0.000 1.273 79 N HN 0.703 nan 8.380 nan 0.000 0.497 80 E N 2.537 122.746 120.200 0.015 0.000 2.335 80 E HA 0.431 4.782 4.350 0.002 0.000 0.280 80 E C -2.594 174.000 176.600 -0.011 0.000 0.918 80 E CA -1.536 54.867 56.400 0.004 0.000 0.765 80 E CB 1.194 30.902 29.700 0.013 0.000 1.218 80 E HN 0.051 nan 8.360 nan 0.000 0.425 81 P HA -0.284 nan 4.420 nan 0.000 0.217 81 P C 1.325 178.611 177.300 -0.024 0.000 1.162 81 P CA 1.561 64.639 63.100 -0.036 0.000 0.901 81 P CB 0.116 31.799 31.700 -0.027 0.000 0.793 82 V N -0.570 119.343 119.914 -0.003 0.000 2.255 82 V HA -0.251 3.870 4.120 0.002 0.000 0.247 82 V C 2.355 178.463 176.094 0.023 0.000 1.051 82 V CA 1.980 64.287 62.300 0.011 0.000 1.018 82 V CB -1.243 30.590 31.823 0.018 0.000 0.641 82 V HN 0.044 nan 8.190 nan 0.000 0.445 83 I N -0.287 120.302 120.570 0.031 0.000 2.286 83 I HA -0.181 3.990 4.170 0.002 0.000 0.248 83 I C 2.048 178.204 176.117 0.066 0.000 1.115 83 I CA 1.436 62.769 61.300 0.055 0.000 1.392 83 I CB -0.312 37.725 38.000 0.061 0.000 1.065 83 I HN 0.206 nan 8.210 nan 0.000 0.418 84 I N 0.249 120.838 120.570 0.031 0.000 2.252 84 I HA -0.309 3.862 4.170 0.002 0.000 0.245 84 I C 2.508 178.622 176.117 -0.004 0.000 1.102 84 I CA 1.436 62.739 61.300 0.006 0.000 1.385 84 I CB -0.566 37.340 38.000 -0.155 0.000 1.064 84 I HN 0.223 nan 8.210 nan 0.000 0.414 85 K N 1.462 121.848 120.400 -0.023 0.000 2.009 85 K HA -0.217 4.104 4.320 0.002 0.000 0.210 85 K C 2.321 178.931 176.600 0.018 0.000 1.049 85 K CA 1.667 57.942 56.287 -0.019 0.000 0.929 85 K CB -0.068 32.429 32.500 -0.004 0.000 0.714 85 K HN 0.204 nan 8.250 nan 0.000 0.440 86 R N 0.321 120.848 120.500 0.045 0.000 2.092 86 R HA -0.053 4.288 4.340 0.002 0.000 0.231 86 R C 2.467 178.818 176.300 0.085 0.000 1.119 86 R CA 1.354 57.489 56.100 0.059 0.000 0.970 86 R CB -0.319 30.024 30.300 0.073 0.000 0.864 86 R HN 0.235 nan 8.270 nan 0.000 0.440 87 L N 0.558 121.863 121.223 0.137 0.000 2.201 87 L HA -0.141 4.200 4.340 0.002 0.000 0.212 87 L C 2.256 179.270 176.870 0.240 0.000 1.105 87 L CA 0.867 55.825 54.840 0.196 0.000 0.775 87 L CB -0.267 41.887 42.059 0.159 0.000 0.913 87 L HN 0.192 nan 8.230 nan 0.000 0.440 88 L N -0.531 120.842 121.223 0.250 0.000 2.017 88 L HA -0.226 4.115 4.340 0.002 0.000 0.208 88 L C 2.150 179.000 176.870 -0.033 0.000 1.073 88 L CA 1.201 56.161 54.840 0.200 0.000 0.745 88 L CB -0.470 41.631 42.059 0.069 0.000 0.894 88 L HN 0.278 nan 8.230 nan 0.000 0.432 89 D N 0.122 120.455 120.400 -0.112 0.000 2.219 89 D HA -0.122 4.520 4.640 0.002 0.000 0.205 89 D C 2.027 178.225 176.300 -0.171 0.000 0.970 89 D CA 1.300 55.127 54.000 -0.288 0.000 0.851 89 D CB -0.018 40.595 40.800 -0.312 0.000 0.943 89 D HN 0.525 nan 8.370 nan 0.000 0.488 90 I N -3.388 117.117 120.570 -0.108 0.000 3.291 90 I HA 0.233 4.404 4.170 0.002 0.000 0.279 90 I C 1.291 177.236 176.117 -0.288 0.000 1.294 90 I CA 0.795 62.018 61.300 -0.129 0.000 1.428 90 I CB 0.139 38.109 38.000 -0.050 0.000 1.070 90 I HN -0.006 nan 8.210 nan 0.000 0.478 91 G N 0.454 109.023 108.800 -0.385 0.000 2.234 91 G HA2 -0.125 3.836 3.960 0.002 0.000 0.153 91 G HA3 -0.125 3.836 3.960 0.002 0.000 0.153 91 G C -0.254 174.142 174.900 -0.840 0.000 1.013 91 G CA -0.689 44.067 45.100 -0.574 0.000 0.712 91 G HN 0.197 nan 8.290 nan 0.000 0.491 92 F N 0.989 120.595 119.950 -0.573 0.000 2.420 92 F HA 0.652 5.180 4.527 0.002 0.000 0.352 92 F C 1.071 176.547 175.800 -0.540 0.000 1.108 92 F CA -0.465 57.165 58.000 -0.616 0.000 1.162 92 F CB 0.938 39.440 39.000 -0.831 0.000 1.118 92 F HN 0.068 nan 8.300 nan 0.000 0.510 93 Y N 0.301 120.692 120.300 0.152 0.000 2.445 93 Y HA 0.244 4.795 4.550 0.002 0.000 0.247 93 Y C 0.189 176.256 175.900 0.278 0.000 1.129 93 Y CA -0.379 57.884 58.100 0.272 0.000 1.251 93 Y CB 0.154 38.761 38.460 0.245 0.000 1.176 93 Y HN 0.326 nan 8.280 nan 0.000 0.522 94 N N 0.324 119.145 118.700 0.202 0.000 2.346 94 N HA 0.341 5.082 4.740 0.002 0.000 0.289 94 N C -1.635 173.789 175.510 -0.144 0.000 1.027 94 N CA -0.289 52.873 53.050 0.186 0.000 0.864 94 N CB 1.750 40.364 38.487 0.212 0.000 1.370 94 N HN -0.131 nan 8.380 nan 0.000 0.481 95 F N 0.702 120.634 119.950 -0.031 0.000 2.546 95 F HA 0.519 5.047 4.527 0.002 0.000 0.320 95 F C 0.120 175.867 175.800 -0.089 0.000 1.076 95 F CA -0.773 57.156 58.000 -0.117 0.000 0.928 95 F CB 1.916 40.849 39.000 -0.112 0.000 1.189 95 F HN 0.100 nan 8.300 nan 0.000 0.465 96 L N 4.622 125.863 121.223 0.031 0.000 2.319 96 L HA 0.522 4.863 4.340 0.002 0.000 0.281 96 L C -1.246 175.651 176.870 0.044 0.000 1.005 96 L CA -0.655 54.188 54.840 0.004 0.000 0.828 96 L CB 0.941 42.933 42.059 -0.113 0.000 1.227 96 L HN 0.418 nan 8.230 nan 0.000 0.415 97 I N 6.593 127.209 120.570 0.077 0.000 2.312 97 I HA 0.361 4.532 4.170 0.002 0.000 0.290 97 I C -2.100 174.076 176.117 0.099 0.000 1.008 97 I CA -2.383 58.969 61.300 0.087 0.000 1.226 97 I CB 1.102 39.147 38.000 0.076 0.000 1.371 97 I HN 0.312 nan 8.210 nan 0.000 0.468 98 P HA 0.205 nan 4.420 nan 0.000 0.277 98 P C -0.406 177.005 177.300 0.185 0.000 1.240 98 P CA -0.358 62.800 63.100 0.098 0.000 0.798 98 P CB 0.538 32.340 31.700 0.170 0.000 0.979 99 F N -1.336 118.689 119.950 0.124 0.000 2.866 99 F HA -0.184 4.344 4.527 0.002 0.000 0.254 99 F C 0.143 175.991 175.800 0.079 0.000 1.009 99 F CA 0.479 58.538 58.000 0.098 0.000 0.907 99 F CB -2.017 37.032 39.000 0.082 0.000 0.859 99 F HN -0.023 nan 8.300 nan 0.000 0.842 100 V N 1.652 121.674 119.914 0.180 0.000 2.353 100 V HA 0.102 4.223 4.120 0.002 0.000 0.264 100 V C 1.102 177.273 176.094 0.129 0.000 1.049 100 V CA -0.083 62.298 62.300 0.135 0.000 0.896 100 V CB 1.196 33.079 31.823 0.100 0.000 1.025 100 V HN 0.502 nan 8.190 nan 0.000 0.475 101 E N 2.307 122.584 120.200 0.128 0.000 2.389 101 E HA 0.076 4.427 4.350 0.002 0.000 0.199 101 E C 0.819 177.464 176.600 0.075 0.000 0.978 101 E CA 0.541 57.008 56.400 0.112 0.000 0.912 101 E CB 0.876 30.650 29.700 0.123 0.000 0.907 101 E HN 0.807 nan 8.360 nan 0.000 0.494 102 T N -2.290 112.300 114.554 0.060 0.000 2.887 102 T HA 0.246 4.598 4.350 0.002 0.000 0.292 102 T C 0.623 175.341 174.700 0.029 0.000 1.087 102 T CA -0.923 61.202 62.100 0.041 0.000 1.009 102 T CB 2.469 71.358 68.868 0.034 0.000 1.203 102 T HN -0.202 nan 8.240 nan 0.000 0.518 103 K N 0.206 120.617 120.400 0.019 0.000 2.097 103 K HA -0.155 4.166 4.320 0.002 0.000 0.206 103 K C 1.431 178.035 176.600 0.006 0.000 1.049 103 K CA 1.789 58.081 56.287 0.008 0.000 0.933 103 K CB -0.220 32.283 32.500 0.005 0.000 0.717 103 K HN 0.641 nan 8.250 nan 0.000 0.442 104 E N 1.122 121.328 120.200 0.010 0.000 2.072 104 E HA -0.142 4.209 4.350 0.002 0.000 0.191 104 E C 1.892 178.495 176.600 0.006 0.000 0.985 104 E CA 1.478 57.882 56.400 0.006 0.000 0.801 104 E CB -0.063 29.642 29.700 0.008 0.000 0.750 104 E HN 0.432 nan 8.360 nan 0.000 0.452 105 E N 0.350 120.559 120.200 0.016 0.000 2.077 105 E HA -0.159 4.192 4.350 0.002 0.000 0.193 105 E C 2.062 178.671 176.600 0.014 0.000 0.989 105 E CA 0.967 57.380 56.400 0.021 0.000 0.800 105 E CB -0.189 29.537 29.700 0.042 0.000 0.746 105 E HN 0.273 nan 8.360 nan 0.000 0.452 106 A N 1.380 124.209 122.820 0.015 0.000 1.908 106 A HA -0.280 4.041 4.320 0.002 0.000 0.218 106 A C 1.960 179.536 177.584 -0.014 0.000 1.181 106 A CA 1.715 53.755 52.037 0.006 0.000 0.627 106 A CB -0.478 18.524 19.000 0.004 0.000 0.818 106 A HN 0.175 nan 8.150 nan 0.000 0.445 107 E N -0.515 119.676 120.200 -0.014 0.000 2.058 107 E HA -0.168 4.183 4.350 0.002 0.000 0.194 107 E C 2.008 178.588 176.600 -0.034 0.000 0.997 107 E CA 1.075 57.461 56.400 -0.024 0.000 0.801 107 E CB -0.260 29.430 29.700 -0.017 0.000 0.746 107 E HN 0.602 nan 8.360 nan 0.000 0.450 108 L N 0.439 121.646 121.223 -0.026 0.000 2.043 108 L HA -0.271 4.070 4.340 0.002 0.000 0.212 108 L C 2.380 179.216 176.870 -0.057 0.000 1.075 108 L CA 1.475 56.295 54.840 -0.034 0.000 0.752 108 L CB -0.349 41.699 42.059 -0.019 0.000 0.891 108 L HN 0.180 nan 8.230 nan 0.000 0.432 109 A N -0.749 122.039 122.820 -0.054 0.000 1.865 109 A HA -0.188 4.133 4.320 0.002 0.000 0.217 109 A C 2.171 179.676 177.584 -0.132 0.000 1.191 109 A CA 2.018 54.004 52.037 -0.085 0.000 0.623 109 A CB -0.955 18.015 19.000 -0.051 0.000 0.826 109 A HN 0.319 nan 8.150 nan 0.000 0.444 110 V N -0.041 119.812 119.914 -0.102 0.000 2.287 110 V HA -0.271 3.851 4.120 0.002 0.000 0.248 110 V C 3.076 179.092 176.094 -0.131 0.000 1.053 110 V CA 2.059 64.289 62.300 -0.116 0.000 1.027 110 V CB -1.410 30.365 31.823 -0.081 0.000 0.646 110 V HN 0.630 nan 8.190 nan 0.000 0.447 111 A N -0.198 122.561 122.820 -0.101 0.000 1.940 111 A HA -0.238 4.083 4.320 0.002 0.000 0.219 111 A C 2.418 179.928 177.584 -0.124 0.000 1.176 111 A CA 2.284 54.264 52.037 -0.095 0.000 0.631 111 A CB -0.782 18.179 19.000 -0.065 0.000 0.814 111 A HN 0.526 nan 8.150 nan 0.000 0.446 112 S N -0.587 115.028 115.700 -0.142 0.000 2.469 112 S HA -0.104 4.367 4.470 0.002 0.000 0.238 112 S C 1.794 176.245 174.600 -0.249 0.000 0.998 112 S CA 1.669 59.768 58.200 -0.169 0.000 0.957 112 S CB -0.431 62.666 63.200 -0.172 0.000 0.764 112 S HN 0.917 nan 8.310 nan 0.000 0.514 113 T N -0.824 113.556 114.554 -0.289 0.000 3.054 113 T HA 0.317 4.668 4.350 0.002 0.000 0.255 113 T C 0.355 174.865 174.700 -0.317 0.000 1.035 113 T CA -0.457 61.431 62.100 -0.353 0.000 0.941 113 T CB 0.208 68.828 68.868 -0.413 0.000 1.026 113 T HN 0.109 nan 8.240 nan 0.000 0.533 114 R N 0.348 120.691 120.500 -0.262 0.000 2.670 114 R HA 0.554 4.895 4.340 0.002 0.000 0.289 114 R C -1.269 174.918 176.300 -0.188 0.000 0.965 114 R CA -0.857 55.097 56.100 -0.242 0.000 0.899 114 R CB 1.213 31.429 30.300 -0.139 0.000 1.173 114 R HN 0.161 nan 8.270 nan 0.000 0.456 115 Y N 1.752 122.015 120.300 -0.061 0.000 2.357 115 Y HA 0.143 4.694 4.550 0.002 0.000 0.340 115 Y C -1.742 174.109 175.900 -0.082 0.000 1.260 115 Y CA -1.943 56.112 58.100 -0.075 0.000 1.425 115 Y CB -0.031 38.366 38.460 -0.105 0.000 1.326 115 Y HN 0.358 nan 8.280 nan 0.000 0.580 116 P HA -0.016 nan 4.420 nan 0.000 0.267 116 P C -1.928 175.372 177.300 0.001 0.000 1.200 116 P CA -0.699 62.413 63.100 0.021 0.000 0.772 116 P CB 0.367 32.066 31.700 -0.002 0.000 0.855 117 P HA 0.074 nan 4.420 nan 0.000 0.261 117 P C 0.568 177.860 177.300 -0.013 0.000 1.268 117 P CA 0.557 63.650 63.100 -0.011 0.000 0.833 117 P CB 0.483 32.173 31.700 -0.016 0.000 1.231 118 E N 0.701 120.893 120.200 -0.012 0.000 2.110 118 E HA 0.060 4.411 4.350 0.002 0.000 0.193 118 E C 1.463 178.042 176.600 -0.035 0.000 0.988 118 E CA 1.407 57.791 56.400 -0.025 0.000 0.804 118 E CB -0.512 29.170 29.700 -0.031 0.000 0.745 118 E HN 0.360 nan 8.360 nan 0.000 0.458 119 G N -0.708 108.073 108.800 -0.033 0.000 2.911 119 G HA2 0.440 4.401 3.960 0.002 0.000 0.299 119 G HA3 0.440 4.401 3.960 0.002 0.000 0.299 119 G C -0.273 174.609 174.900 -0.029 0.000 1.283 119 G CA -0.327 44.745 45.100 -0.047 0.000 0.805 119 G HN 0.134 nan 8.290 nan 0.000 0.548 120 I N -1.684 118.861 120.570 -0.042 0.000 3.974 120 I HA 0.479 4.650 4.170 0.002 0.000 0.334 120 I C 0.794 176.902 176.117 -0.015 0.000 1.437 120 I CA -0.470 60.818 61.300 -0.021 0.000 1.113 120 I CB 0.305 38.290 38.000 -0.025 0.000 1.063 120 I HN 0.172 nan 8.210 nan 0.000 0.400 121 R N 2.667 123.141 120.500 -0.043 0.000 2.538 121 R HA 0.227 4.568 4.340 0.002 0.000 0.282 121 R C 0.566 176.933 176.300 0.111 0.000 1.009 121 R CA 0.410 56.479 56.100 -0.052 0.000 1.063 121 R CB 0.522 30.657 30.300 -0.275 0.000 0.945 121 R HN 0.457 nan 8.270 nan 0.000 0.414 122 G N 2.473 111.334 108.800 0.100 0.000 2.491 122 G HA2 0.288 4.249 3.960 0.002 0.000 0.242 122 G HA3 0.288 4.249 3.960 0.002 0.000 0.242 122 G C -0.636 174.431 174.900 0.279 0.000 1.266 122 G CA -0.630 44.556 45.100 0.144 0.000 0.844 122 G HN 0.459 nan 8.290 nan 0.000 0.571 123 V N 0.915 120.948 119.914 0.197 0.000 2.398 123 V HA 0.616 4.737 4.120 0.002 0.000 0.286 123 V C 0.334 176.553 176.094 0.208 0.000 1.026 123 V CA -0.548 61.867 62.300 0.192 0.000 0.868 123 V CB 1.261 33.021 31.823 -0.105 0.000 0.982 123 V HN 0.826 nan 8.190 nan 0.000 0.443 124 S N 2.525 118.429 115.700 0.341 0.000 2.570 124 S HA 0.552 5.023 4.470 0.002 0.000 0.286 124 S C 0.462 175.298 174.600 0.393 0.000 1.099 124 S CA -0.041 58.357 58.200 0.330 0.000 0.913 124 S CB 2.128 65.549 63.200 0.367 0.000 1.085 124 S HN 0.914 nan 8.310 nan 0.000 0.480 125 V N 1.113 121.158 119.914 0.219 0.000 3.471 125 V HA 0.495 4.616 4.120 0.002 0.000 0.258 125 V C 0.506 176.506 176.094 -0.158 0.000 1.192 125 V CA 0.753 63.103 62.300 0.084 0.000 1.116 125 V CB 0.350 32.223 31.823 0.082 0.000 0.792 125 V HN 0.603 nan 8.190 nan 0.000 0.459 126 S N 0.685 116.301 115.700 -0.140 0.000 2.736 126 S HA 0.756 5.227 4.470 0.002 0.000 0.285 126 S C -0.789 173.680 174.600 -0.217 0.000 1.163 126 S CA -0.343 57.710 58.200 -0.245 0.000 1.025 126 S CB 0.614 63.828 63.200 0.023 0.000 1.030 126 S HN 1.011 nan 8.310 nan 0.000 0.486 127 H N 1.327 120.189 119.070 -0.347 0.000 2.887 127 H HA 0.515 5.072 4.556 0.002 0.000 0.290 127 H C 0.587 175.209 175.328 -1.175 0.000 1.429 127 H CA -1.047 54.686 56.048 -0.525 0.000 1.137 127 H CB 0.191 29.818 29.762 -0.226 0.000 1.824 127 H HN 0.290 nan 8.280 nan 0.000 0.520 128 R N -0.070 120.014 120.500 -0.693 0.000 2.120 128 R HA -0.043 4.298 4.340 0.002 0.000 0.234 128 R C 1.992 178.090 176.300 -0.338 0.000 1.123 128 R CA 1.364 57.086 56.100 -0.631 0.000 0.975 128 R CB -0.477 29.669 30.300 -0.258 0.000 0.866 128 R HN 0.632 nan 8.270 nan 0.000 0.446 129 A N 2.443 125.221 122.820 -0.070 0.000 1.873 129 A HA -0.210 4.111 4.320 0.002 0.000 0.218 129 A C 1.077 178.608 177.584 -0.089 0.000 1.193 129 A CA 1.804 53.855 52.037 0.023 0.000 0.629 129 A CB -0.736 18.345 19.000 0.134 0.000 0.826 129 A HN 0.506 nan 8.150 nan 0.000 0.447 133 G N 0.268 108.927 108.800 -0.234 0.000 2.143 133 G HA2 -0.351 3.611 3.960 0.002 0.000 0.249 133 G HA3 -0.351 3.611 3.960 0.002 0.000 0.249 133 G C 0.926 175.757 174.900 -0.116 0.000 0.981 133 G CA 1.078 46.070 45.100 -0.181 0.000 0.665 133 G HN 0.734 nan 8.290 nan 0.000 0.528 134 T N -2.832 111.658 114.554 -0.106 0.000 3.037 134 T HA 0.441 4.793 4.350 0.002 0.000 0.252 134 T C 1.102 175.764 174.700 -0.063 0.000 1.073 134 T CA 0.607 62.670 62.100 -0.061 0.000 1.091 134 T CB 0.566 69.416 68.868 -0.030 0.000 0.935 134 T HN 0.615 nan 8.240 nan 0.000 0.488 135 V N 3.064 122.922 119.914 -0.094 0.000 2.479 135 V HA 0.546 4.667 4.120 0.002 0.000 0.281 135 V C 1.009 177.131 176.094 0.046 0.000 1.031 135 V CA -0.955 61.321 62.300 -0.041 0.000 1.038 135 V CB -0.181 31.610 31.823 -0.053 0.000 0.981 135 V HN 0.705 nan 8.190 nan 0.000 0.478 136 A N 4.132 126.989 122.820 0.062 0.000 2.511 136 A HA 0.295 4.616 4.320 0.002 0.000 0.242 136 A C 0.919 178.590 177.584 0.146 0.000 1.069 136 A CA 0.100 52.186 52.037 0.081 0.000 0.763 136 A CB -0.336 18.702 19.000 0.063 0.000 1.001 136 A HN 1.082 nan 8.150 nan 0.000 0.498 137 D N 0.265 120.729 120.400 0.107 0.000 2.692 137 D HA -0.264 4.377 4.640 0.002 0.000 0.233 137 D C 0.320 176.727 176.300 0.179 0.000 1.172 137 D CA 1.461 55.529 54.000 0.115 0.000 0.636 137 D CB -1.334 39.521 40.800 0.092 0.000 1.028 137 D HN 0.726 nan 8.370 nan 0.000 0.419 138 Y N 0.477 120.813 120.300 0.060 0.000 2.030 138 Y HA -0.291 4.260 4.550 0.002 0.000 0.274 138 Y C 1.778 177.835 175.900 0.262 0.000 1.153 138 Y CA 2.305 60.505 58.100 0.167 0.000 1.115 138 Y CB -0.635 37.803 38.460 -0.037 0.000 0.969 138 Y HN 0.169 nan 8.280 nan 0.000 0.488 139 F N 0.164 120.166 119.950 0.086 0.000 2.043 139 F HA -0.309 4.219 4.527 0.002 0.000 0.297 139 F C 2.722 178.500 175.800 -0.038 0.000 1.118 139 F CA 1.410 59.397 58.000 -0.021 0.000 1.202 139 F CB -1.703 37.274 39.000 -0.039 0.000 0.965 139 F HN 0.211 nan 8.300 nan 0.000 0.482 140 A N -0.598 122.331 122.820 0.181 0.000 1.851 140 A HA -0.256 4.065 4.320 0.002 0.000 0.216 140 A C 2.147 179.695 177.584 -0.060 0.000 1.195 140 A CA 1.945 54.018 52.037 0.060 0.000 0.622 140 A CB -0.909 18.123 19.000 0.054 0.000 0.831 140 A HN 0.339 nan 8.150 nan 0.000 0.444 141 Q N -0.371 119.355 119.800 -0.124 0.000 2.119 141 Q HA -0.081 4.260 4.340 0.002 0.000 0.201 141 Q C 2.431 177.984 176.000 -0.746 0.000 0.972 141 Q CA 1.524 57.099 55.803 -0.380 0.000 0.847 141 Q CB -0.817 27.739 28.738 -0.304 0.000 0.903 141 Q HN 0.643 nan 8.270 nan 0.000 0.433 142 S N 0.452 115.771 115.700 -0.634 0.000 2.365 142 S HA -0.207 4.264 4.470 0.002 0.000 0.225 142 S C 1.622 176.029 174.600 -0.322 0.000 1.039 142 S CA 1.568 59.456 58.200 -0.520 0.000 1.033 142 S CB -0.219 62.709 63.200 -0.454 0.000 0.887 142 S HN 0.407 nan 8.310 nan 0.000 0.447 143 N N 1.305 119.876 118.700 -0.214 0.000 2.272 143 N HA -0.086 4.656 4.740 0.002 0.000 0.185 143 N C 1.351 176.762 175.510 -0.166 0.000 1.014 143 N CA 1.261 54.218 53.050 -0.156 0.000 0.870 143 N CB -0.135 38.310 38.487 -0.070 0.000 0.975 143 N HN 0.746 nan 8.380 nan 0.000 0.433 144 K N -1.740 118.529 120.400 -0.220 0.000 2.399 144 K HA 0.243 4.564 4.320 0.002 0.000 0.204 144 K C 0.082 176.553 176.600 -0.215 0.000 1.023 144 K CA -0.003 56.171 56.287 -0.187 0.000 1.127 144 K CB 0.474 32.876 32.500 -0.164 0.000 0.856 144 K HN -0.046 nan 8.250 nan 0.000 0.514 145 N N 1.338 119.873 118.700 -0.276 0.000 2.351 145 N HA 0.172 4.913 4.740 0.002 0.000 0.254 145 N C -1.019 174.508 175.510 0.028 0.000 1.241 145 N CA -0.166 52.762 53.050 -0.203 0.000 0.883 145 N CB 0.887 39.057 38.487 -0.528 0.000 1.202 145 N HN 0.134 nan 8.380 nan 0.000 0.512 146 I N 1.664 122.251 120.570 0.028 0.000 2.355 146 I HA 0.193 4.364 4.170 0.002 0.000 0.288 146 I C 0.428 176.599 176.117 0.090 0.000 0.999 146 I CA -0.266 61.117 61.300 0.138 0.000 1.163 146 I CB 1.164 39.203 38.000 0.066 0.000 1.316 146 I HN -0.225 nan 8.210 nan 0.000 0.454 147 T N 6.973 121.623 114.554 0.161 0.000 2.761 147 T HA 0.443 4.794 4.350 0.002 0.000 0.296 147 T C 0.349 175.106 174.700 0.095 0.000 0.934 147 T CA -0.195 61.946 62.100 0.070 0.000 1.091 147 T CB 0.840 69.755 68.868 0.078 0.000 0.896 147 T HN 0.177 nan 8.240 nan 0.000 0.515 148 I N 4.973 125.542 120.570 -0.002 0.000 2.355 148 I HA 0.343 4.514 4.170 0.002 0.000 0.288 148 I C -0.335 175.771 176.117 -0.018 0.000 0.999 148 I CA -0.575 60.731 61.300 0.009 0.000 1.163 148 I CB 1.216 39.195 38.000 -0.035 0.000 1.316 148 I HN 0.499 nan 8.210 nan 0.000 0.454 149 L N 7.408 128.648 121.223 0.028 0.000 2.316 149 L HA 0.487 4.828 4.340 0.002 0.000 0.280 149 L C 0.034 176.981 176.870 0.129 0.000 1.006 149 L CA -0.949 53.926 54.840 0.058 0.000 0.836 149 L CB 1.717 43.808 42.059 0.054 0.000 1.221 149 L HN 0.351 nan 8.230 nan 0.000 0.418 150 V N 0.570 120.576 119.914 0.155 0.000 2.539 150 V HA 0.453 4.574 4.120 0.002 0.000 0.292 150 V C -0.162 176.075 176.094 0.238 0.000 1.045 150 V CA -0.674 61.719 62.300 0.154 0.000 0.945 150 V CB 1.374 33.260 31.823 0.105 0.000 0.993 150 V HN 0.771 nan 8.190 nan 0.000 0.464 151 Q N 3.953 123.874 119.800 0.202 0.000 2.303 151 Q HA 0.516 4.857 4.340 0.002 0.000 0.257 151 Q C -1.031 175.048 176.000 0.131 0.000 0.941 151 Q CA -0.646 55.303 55.803 0.243 0.000 0.931 151 Q CB 2.074 30.922 28.738 0.183 0.000 1.215 151 Q HN 0.649 nan 8.270 nan 0.000 0.437 152 I N 3.883 124.533 120.570 0.132 0.000 2.287 152 I HA 0.069 4.240 4.170 0.002 0.000 0.290 152 I C 0.643 176.779 176.117 0.033 0.000 1.069 152 I CA 0.186 61.535 61.300 0.082 0.000 1.237 152 I CB 0.266 38.320 38.000 0.090 0.000 1.418 152 I HN 0.789 nan 8.210 nan 0.000 0.481 153 E N 4.081 124.275 120.200 -0.009 0.000 3.254 153 E HA 0.255 4.606 4.350 0.002 0.000 0.184 153 E C -0.493 176.133 176.600 0.044 0.000 0.967 153 E CA -0.418 55.947 56.400 -0.058 0.000 1.311 153 E CB 0.515 30.070 29.700 -0.242 0.000 1.071 153 E HN 0.426 nan 8.360 nan 0.000 0.456 154 S N -0.763 115.005 115.700 0.114 0.000 2.565 154 S HA 0.160 4.631 4.470 0.002 0.000 0.269 154 S C 0.554 175.226 174.600 0.120 0.000 1.153 154 S CA -0.725 57.579 58.200 0.175 0.000 0.835 154 S CB 2.221 65.598 63.200 0.296 0.000 1.122 154 S HN -0.021 nan 8.310 nan 0.000 0.462 155 Q N 1.180 121.042 119.800 0.103 0.000 2.062 155 Q HA -0.221 4.121 4.340 0.002 0.000 0.209 155 Q C 2.073 178.116 176.000 0.072 0.000 0.996 155 Q CA 2.709 58.556 55.803 0.074 0.000 0.859 155 Q CB -0.531 28.243 28.738 0.060 0.000 0.920 155 Q HN 0.851 nan 8.270 nan 0.000 0.415 156 Q N -1.491 118.356 119.800 0.079 0.000 2.170 156 Q HA -0.122 4.219 4.340 0.002 0.000 0.203 156 Q C 1.815 177.863 176.000 0.080 0.000 0.976 156 Q CA 1.373 57.218 55.803 0.072 0.000 0.858 156 Q CB -0.496 28.284 28.738 0.069 0.000 0.907 156 Q HN 0.582 nan 8.270 nan 0.000 0.433 157 G N -0.472 108.388 108.800 0.099 0.000 2.432 157 G HA2 -0.189 3.772 3.960 0.002 0.000 0.219 157 G HA3 -0.189 3.772 3.960 0.002 0.000 0.219 157 G C 1.351 176.305 174.900 0.090 0.000 1.135 157 G CA 0.865 46.023 45.100 0.097 0.000 0.767 157 G HN 0.280 nan 8.290 nan 0.000 0.550 158 V N 1.282 121.252 119.914 0.094 0.000 2.379 158 V HA -0.107 4.014 4.120 0.002 0.000 0.245 158 V C 2.508 178.675 176.094 0.123 0.000 1.044 158 V CA 1.923 64.293 62.300 0.117 0.000 1.036 158 V CB -0.328 31.552 31.823 0.095 0.000 0.664 158 V HN 0.271 nan 8.190 nan 0.000 0.453 159 D N 0.629 121.079 120.400 0.082 0.000 2.149 159 D HA -0.158 4.483 4.640 0.002 0.000 0.198 159 D C 1.523 177.870 176.300 0.078 0.000 0.990 159 D CA 1.524 55.567 54.000 0.071 0.000 0.839 159 D CB -0.397 40.433 40.800 0.049 0.000 0.948 159 D HN 0.584 nan 8.370 nan 0.000 0.460 160 N N -0.038 118.703 118.700 0.068 0.000 2.235 160 N HA 0.029 4.770 4.740 0.002 0.000 0.209 160 N C 1.540 177.071 175.510 0.035 0.000 1.122 160 N CA -0.259 52.821 53.050 0.050 0.000 0.845 160 N CB 1.266 39.778 38.487 0.042 0.000 1.004 160 N HN -0.123 nan 8.380 nan 0.000 0.499 161 V N 1.488 121.434 119.914 0.055 0.000 2.324 161 V HA -0.309 3.813 4.120 0.002 0.000 0.250 161 V C 1.655 177.707 176.094 -0.069 0.000 1.060 161 V CA 2.066 64.378 62.300 0.019 0.000 1.042 161 V CB -0.190 31.663 31.823 0.050 0.000 0.650 161 V HN 0.340 nan 8.190 nan 0.000 0.450 162 D N -0.036 120.332 120.400 -0.054 0.000 2.097 162 D HA -0.130 4.512 4.640 0.002 0.000 0.195 162 D C 2.193 178.345 176.300 -0.246 0.000 0.989 162 D CA 1.697 55.600 54.000 -0.161 0.000 0.827 162 D CB -0.223 40.626 40.800 0.082 0.000 0.966 162 D HN 0.570 nan 8.370 nan 0.000 0.456 163 A N 0.948 123.722 122.820 -0.077 0.000 1.902 163 A HA -0.133 4.188 4.320 0.002 0.000 0.217 163 A C 2.373 179.909 177.584 -0.079 0.000 1.181 163 A CA 0.832 52.840 52.037 -0.048 0.000 0.623 163 A CB -0.666 18.332 19.000 -0.002 0.000 0.818 163 A HN 0.171 nan 8.150 nan 0.000 0.443 164 I N -0.290 120.236 120.570 -0.074 0.000 2.179 164 I HA -0.271 3.900 4.170 0.002 0.000 0.242 164 I C 2.907 178.966 176.117 -0.097 0.000 1.088 164 I CA 1.119 62.386 61.300 -0.055 0.000 1.357 164 I CB -0.277 37.715 38.000 -0.015 0.000 1.051 164 I HN 0.351 nan 8.210 nan 0.000 0.409 165 A N 0.454 123.157 122.820 -0.195 0.000 2.015 165 A HA 0.005 4.327 4.320 0.002 0.000 0.219 165 A C 2.300 179.750 177.584 -0.223 0.000 1.163 165 A CA 1.489 53.387 52.037 -0.231 0.000 0.646 165 A CB -0.549 18.246 19.000 -0.343 0.000 0.806 165 A HN 0.426 nan 8.150 nan 0.000 0.448 166 A N -0.722 121.938 122.820 -0.266 0.000 2.251 166 A HA 0.298 4.619 4.320 0.002 0.000 0.209 166 A C 0.926 178.511 177.584 0.003 0.000 1.187 166 A CA 0.482 52.513 52.037 -0.010 0.000 0.823 166 A CB -0.606 18.466 19.000 0.120 0.000 0.846 166 A HN 0.281 nan 8.150 nan 0.000 0.486 167 T N 1.649 116.184 114.554 -0.032 0.000 2.870 167 T HA 0.278 4.629 4.350 0.002 0.000 0.300 167 T C 0.128 174.816 174.700 -0.020 0.000 0.989 167 T CA -0.125 61.962 62.100 -0.021 0.000 1.139 167 T CB 0.885 69.738 68.868 -0.026 0.000 0.920 167 T HN 0.503 nan 8.240 nan 0.000 0.537 168 E N 2.039 122.228 120.200 -0.018 0.000 2.406 168 E HA 0.342 4.693 4.350 0.002 0.000 0.258 168 E C 1.190 177.766 176.600 -0.039 0.000 1.043 168 E CA 0.831 57.215 56.400 -0.026 0.000 0.929 168 E CB -0.526 29.159 29.700 -0.024 0.000 0.969 168 E HN 0.819 nan 8.360 nan 0.000 0.462 169 G N 2.955 111.727 108.800 -0.047 0.000 2.352 169 G HA2 -0.220 3.741 3.960 0.002 0.000 0.204 169 G HA3 -0.220 3.741 3.960 0.002 0.000 0.204 169 G C -0.077 174.787 174.900 -0.060 0.000 1.004 169 G CA -0.207 44.858 45.100 -0.059 0.000 0.648 169 G HN 0.599 nan 8.290 nan 0.000 0.491 170 V N 3.163 123.048 119.914 -0.049 0.000 2.390 170 V HA 0.210 4.331 4.120 0.002 0.000 0.260 170 V C 0.860 176.915 176.094 -0.066 0.000 1.043 170 V CA 0.764 63.038 62.300 -0.045 0.000 1.047 170 V CB 1.078 32.883 31.823 -0.029 0.000 1.066 170 V HN 0.370 nan 8.190 nan 0.000 0.481 171 D N 3.883 124.223 120.400 -0.100 0.000 2.348 171 D HA 0.170 4.811 4.640 0.002 0.000 0.211 171 D C 0.900 177.068 176.300 -0.220 0.000 0.998 171 D CA 0.839 54.740 54.000 -0.165 0.000 0.873 171 D CB 1.060 41.731 40.800 -0.215 0.000 0.925 171 D HN 0.697 nan 8.370 nan 0.000 0.524 172 G N 0.541 109.250 108.800 -0.152 0.000 2.691 172 G HA2 0.352 4.313 3.960 0.002 0.000 0.298 172 G HA3 0.352 4.313 3.960 0.002 0.000 0.298 172 G C -1.299 173.717 174.900 0.194 0.000 1.471 172 G CA -0.649 44.395 45.100 -0.093 0.000 0.912 172 G HN -0.104 nan 8.290 nan 0.000 0.553 173 I N 1.986 122.740 120.570 0.308 0.000 2.304 173 I HA 0.388 4.559 4.170 0.002 0.000 0.291 173 I C -0.618 175.721 176.117 0.370 0.000 1.018 173 I CA -0.816 60.653 61.300 0.280 0.000 1.260 173 I CB 0.781 38.867 38.000 0.143 0.000 1.390 173 I HN 0.402 nan 8.210 nan 0.000 0.475 174 F N 6.917 127.015 119.950 0.248 0.000 2.443 174 F HA 0.528 5.056 4.527 0.002 0.000 0.335 174 F C -0.259 175.597 175.800 0.093 0.000 1.104 174 F CA -0.543 57.541 58.000 0.141 0.000 1.013 174 F CB 1.498 40.674 39.000 0.294 0.000 1.136 174 F HN 0.113 nan 8.300 nan 0.000 0.470 175 V N 4.862 124.456 119.914 -0.534 0.000 2.427 175 V HA 0.482 4.603 4.120 0.002 0.000 0.286 175 V C 0.373 176.240 176.094 -0.379 0.000 1.034 175 V CA -0.541 61.575 62.300 -0.308 0.000 0.893 175 V CB 1.328 33.003 31.823 -0.247 0.000 0.982 175 V HN 0.939 nan 8.190 nan 0.000 0.452 176 G N 6.145 114.898 108.800 -0.078 0.000 2.922 176 G HA2 0.370 4.331 3.960 0.002 0.000 0.335 176 G HA3 0.370 4.331 3.960 0.002 0.000 0.335 176 G C -1.116 173.720 174.900 -0.106 0.000 1.016 176 G CA -0.982 44.105 45.100 -0.020 0.000 1.306 176 G HN 0.589 nan 8.290 nan 0.000 0.465 177 P HA -0.210 nan 4.420 nan 0.000 0.215 177 P C 1.951 179.203 177.300 -0.079 0.000 1.163 177 P CA 1.362 64.380 63.100 -0.136 0.000 0.894 177 P CB 0.298 31.904 31.700 -0.157 0.000 0.791 178 S N -0.253 115.393 115.700 -0.089 0.000 2.359 178 S HA -0.142 4.329 4.470 0.002 0.000 0.224 178 S C 1.753 176.339 174.600 -0.023 0.000 1.035 178 S CA 1.579 59.741 58.200 -0.063 0.000 1.018 178 S CB -0.939 62.198 63.200 -0.105 0.000 0.876 178 S HN 0.244 nan 8.310 nan 0.000 0.448 179 D N 0.699 121.080 120.400 -0.031 0.000 2.162 179 D HA 0.003 4.644 4.640 0.002 0.000 0.203 179 D C 1.910 178.241 176.300 0.052 0.000 0.967 179 D CA 0.467 54.485 54.000 0.031 0.000 0.840 179 D CB -0.201 40.576 40.800 -0.037 0.000 0.972 179 D HN 0.191 nan 8.370 nan 0.000 0.482 180 L N 1.411 122.637 121.223 0.006 0.000 2.027 180 L HA -0.058 4.284 4.340 0.002 0.000 0.206 180 L C 2.236 179.136 176.870 0.051 0.000 1.074 180 L CA 1.628 56.484 54.840 0.026 0.000 0.745 180 L CB -0.880 41.171 42.059 -0.013 0.000 0.898 180 L HN -0.083 nan 8.230 nan 0.000 0.433 181 A N -0.401 122.443 122.820 0.039 0.000 1.917 181 A HA -0.204 4.117 4.320 0.002 0.000 0.219 181 A C 2.449 180.097 177.584 0.105 0.000 1.182 181 A CA 2.187 54.270 52.037 0.077 0.000 0.633 181 A CB -1.239 17.796 19.000 0.059 0.000 0.819 181 A HN 0.581 nan 8.150 nan 0.000 0.448 182 A N -0.399 122.467 122.820 0.076 0.000 1.930 182 A HA 0.209 4.530 4.320 0.002 0.000 0.217 182 A C 2.456 180.083 177.584 0.072 0.000 1.175 182 A CA 1.896 53.973 52.037 0.066 0.000 0.627 182 A CB -0.929 18.115 19.000 0.073 0.000 0.815 182 A HN 1.130 nan 8.150 nan 0.000 0.443 183 A N -0.450 122.428 122.820 0.096 0.000 2.019 183 A HA 0.062 4.383 4.320 0.002 0.000 0.219 183 A C 1.773 179.407 177.584 0.082 0.000 1.164 183 A CA 1.278 53.373 52.037 0.096 0.000 0.644 183 A CB -0.445 18.626 19.000 0.118 0.000 0.805 183 A HN 0.478 nan 8.150 nan 0.000 0.449 184 L N -1.216 120.074 121.223 0.112 0.000 2.653 184 L HA 0.287 4.628 4.340 0.002 0.000 0.231 184 L C 1.302 178.253 176.870 0.136 0.000 1.153 184 L CA 0.319 55.258 54.840 0.165 0.000 0.933 184 L CB -0.265 41.934 42.059 0.233 0.000 1.175 184 L HN 0.498 nan 8.230 nan 0.000 0.473 185 G N 0.724 109.517 108.800 -0.012 0.000 2.225 185 G HA2 -0.297 3.664 3.960 0.002 0.000 0.264 185 G HA3 -0.297 3.664 3.960 0.002 0.000 0.264 185 G C -0.061 174.519 174.900 -0.534 0.000 1.060 185 G CA 0.119 45.086 45.100 -0.221 0.000 0.833 185 G HN 0.657 nan 8.290 nan 0.000 0.498 186 H N -1.631 117.394 119.070 -0.075 0.000 2.790 186 H HA 0.345 4.903 4.556 0.002 0.000 0.232 186 H C 0.592 175.893 175.328 -0.045 0.000 1.313 186 H CA -0.784 55.205 56.048 -0.098 0.000 1.011 186 H CB 0.442 30.128 29.762 -0.128 0.000 2.105 186 H HN 0.357 nan 8.280 nan 0.000 0.580 187 L N 1.129 122.362 121.223 0.016 0.000 2.667 187 L HA 0.165 4.506 4.340 0.002 0.000 0.278 187 L C 1.317 178.199 176.870 0.020 0.000 1.217 187 L CA 1.848 56.699 54.840 0.018 0.000 0.935 187 L CB -0.316 41.743 42.059 -0.001 0.000 1.193 187 L HN 0.697 nan 8.230 nan 0.000 0.493 188 G N 3.338 112.151 108.800 0.021 0.000 2.199 188 G HA2 -0.361 3.600 3.960 0.002 0.000 0.254 188 G HA3 -0.361 3.600 3.960 0.002 0.000 0.254 188 G C 0.587 175.506 174.900 0.033 0.000 0.982 188 G CA 0.401 45.510 45.100 0.016 0.000 0.632 188 G HN 0.836 nan 8.290 nan 0.000 0.529 189 N N 0.220 118.957 118.700 0.063 0.000 2.918 189 N HA 0.565 5.306 4.740 0.002 0.000 0.270 189 N C 1.473 177.043 175.510 0.101 0.000 1.536 189 N CA 0.411 53.517 53.050 0.093 0.000 0.877 189 N CB 0.176 38.745 38.487 0.136 0.000 1.190 189 N HN 0.352 nan 8.380 nan 0.000 0.492 190 A N 0.387 123.242 122.820 0.058 0.000 2.066 190 A HA -0.019 4.302 4.320 0.002 0.000 0.218 190 A C 1.890 179.505 177.584 0.052 0.000 1.157 190 A CA 0.979 53.041 52.037 0.042 0.000 0.670 190 A CB -0.032 18.976 19.000 0.013 0.000 0.804 190 A HN 0.475 nan 8.150 nan 0.000 0.453 191 S N -0.663 115.069 115.700 0.055 0.000 2.603 191 S HA -0.028 4.443 4.470 0.002 0.000 0.229 191 S C 0.707 175.325 174.600 0.030 0.000 0.972 191 S CA 0.061 58.284 58.200 0.039 0.000 0.935 191 S CB -0.561 62.651 63.200 0.019 0.000 0.769 191 S HN 0.760 nan 8.310 nan 0.000 0.536 192 H N 1.994 121.029 119.070 -0.057 0.000 2.928 192 H HA 0.096 4.653 4.556 0.002 0.000 0.338 192 H C -1.778 173.469 175.328 -0.135 0.000 1.047 192 H CA -1.171 54.803 56.048 -0.123 0.000 1.435 192 H CB 0.708 30.288 29.762 -0.302 0.000 1.428 192 H HN -0.103 nan 8.280 nan 0.000 0.590 193 P HA -0.199 nan 4.420 nan 0.000 0.217 193 P C 0.775 177.970 177.300 -0.174 0.000 1.151 193 P CA 1.637 64.546 63.100 -0.319 0.000 0.849 193 P CB 0.312 31.787 31.700 -0.375 0.000 0.787 194 D N -1.253 119.079 120.400 -0.112 0.000 2.117 194 D HA -0.099 4.542 4.640 0.002 0.000 0.197 194 D C 1.981 178.255 176.300 -0.043 0.000 0.987 194 D CA 0.982 54.976 54.000 -0.009 0.000 0.829 194 D CB -0.827 40.013 40.800 0.066 0.000 0.961 194 D HN 0.029 nan 8.370 nan 0.000 0.460 195 V N 1.124 120.994 119.914 -0.072 0.000 2.283 195 V HA -0.195 3.926 4.120 0.002 0.000 0.243 195 V C 2.500 178.591 176.094 -0.005 0.000 1.039 195 V CA 1.268 63.544 62.300 -0.040 0.000 1.016 195 V CB -0.510 31.294 31.823 -0.032 0.000 0.650 195 V HN 0.107 nan 8.190 nan 0.000 0.449 196 Q N 0.366 120.184 119.800 0.029 0.000 2.112 196 Q HA -0.288 4.053 4.340 0.002 0.000 0.206 196 Q C 2.267 178.322 176.000 0.092 0.000 0.987 196 Q CA 2.100 57.986 55.803 0.139 0.000 0.858 196 Q CB -0.496 28.355 28.738 0.188 0.000 0.905 196 Q HN 0.668 nan 8.270 nan 0.000 0.420 197 K N 0.158 120.560 120.400 0.003 0.000 2.063 197 K HA -0.145 4.176 4.320 0.002 0.000 0.208 197 K C 1.997 178.585 176.600 -0.020 0.000 1.048 197 K CA 1.365 57.628 56.287 -0.040 0.000 0.928 197 K CB -0.097 32.372 32.500 -0.052 0.000 0.713 197 K HN 0.156 nan 8.250 nan 0.000 0.442 198 A N 1.146 123.958 122.820 -0.013 0.000 1.898 198 A HA -0.097 4.224 4.320 0.002 0.000 0.216 198 A C 2.069 179.652 177.584 -0.003 0.000 1.181 198 A CA 1.394 53.438 52.037 0.012 0.000 0.620 198 A CB -0.531 18.470 19.000 0.000 0.000 0.819 198 A HN 0.352 nan 8.150 nan 0.000 0.442 199 I N -0.795 119.722 120.570 -0.088 0.000 2.208 199 I HA -0.292 3.879 4.170 0.002 0.000 0.245 199 I C 2.824 178.670 176.117 -0.452 0.000 1.097 199 I CA 1.403 62.516 61.300 -0.311 0.000 1.363 199 I CB -0.397 37.388 38.000 -0.359 0.000 1.051 199 I HN 0.375 nan 8.210 nan 0.000 0.413 200 Q N 0.218 119.920 119.800 -0.163 0.000 2.050 200 Q HA -0.268 4.073 4.340 0.002 0.000 0.202 200 Q C 2.266 178.239 176.000 -0.044 0.000 0.980 200 Q CA 1.754 57.445 55.803 -0.187 0.000 0.840 200 Q CB -0.454 28.059 28.738 -0.375 0.000 0.898 200 Q HN 0.622 nan 8.270 nan 0.000 0.424 201 H N 0.265 119.283 119.070 -0.086 0.000 2.290 201 H HA -0.111 4.446 4.556 0.002 0.000 0.298 201 H C 2.160 177.519 175.328 0.052 0.000 1.087 201 H CA 1.691 57.729 56.048 -0.017 0.000 1.291 201 H CB -0.107 29.641 29.762 -0.022 0.000 1.369 201 H HN 0.206 nan 8.280 nan 0.000 0.492 202 I N 0.375 120.962 120.570 0.029 0.000 2.208 202 I HA -0.302 3.869 4.170 0.002 0.000 0.245 202 I C 2.349 178.587 176.117 0.202 0.000 1.097 202 I CA 0.983 62.321 61.300 0.063 0.000 1.363 202 I CB -0.464 37.615 38.000 0.131 0.000 1.051 202 I HN 0.143 nan 8.210 nan 0.000 0.413 203 F N 1.461 121.400 119.950 -0.018 0.000 2.134 203 F HA -0.193 4.335 4.527 0.002 0.000 0.299 203 F C 2.451 178.247 175.800 -0.007 0.000 1.097 203 F CA 1.139 59.147 58.000 0.014 0.000 1.264 203 F CB -1.264 37.795 39.000 0.099 0.000 1.001 203 F HN 0.190 nan 8.300 nan 0.000 0.479 204 N N 0.220 119.011 118.700 0.152 0.000 2.142 204 N HA -0.122 4.619 4.740 0.002 0.000 0.186 204 N C 1.878 177.394 175.510 0.009 0.000 1.023 204 N CA 0.778 53.856 53.050 0.048 0.000 0.852 204 N CB -0.356 38.126 38.487 -0.008 0.000 0.998 204 N HN 0.129 nan 8.380 nan 0.000 0.424 205 R N 1.175 121.630 120.500 -0.075 0.000 2.148 205 R HA 0.110 4.451 4.340 0.002 0.000 0.227 205 R C 1.979 178.332 176.300 0.089 0.000 1.103 205 R CA 0.698 56.780 56.100 -0.029 0.000 0.983 205 R CB -1.079 29.116 30.300 -0.176 0.000 0.874 205 R HN 0.259 nan 8.270 nan 0.000 0.451 206 A N 0.299 123.156 122.820 0.062 0.000 1.854 206 A HA -0.119 4.203 4.320 0.002 0.000 0.214 206 A C 2.334 179.970 177.584 0.086 0.000 1.192 206 A CA 1.735 53.812 52.037 0.068 0.000 0.611 206 A CB -0.780 18.254 19.000 0.056 0.000 0.832 206 A HN 0.336 nan 8.150 nan 0.000 0.442 207 S N -0.071 115.667 115.700 0.064 0.000 2.399 207 S HA -0.052 4.419 4.470 0.002 0.000 0.231 207 S C 2.088 176.719 174.600 0.051 0.000 1.022 207 S CA 1.535 59.763 58.200 0.047 0.000 0.983 207 S CB -0.498 62.727 63.200 0.041 0.000 0.803 207 S HN 0.840 nan 8.310 nan 0.000 0.480 208 A N 0.229 123.092 122.820 0.072 0.000 1.978 208 A HA -0.088 4.233 4.320 0.002 0.000 0.220 208 A C 1.590 179.150 177.584 -0.039 0.000 1.170 208 A CA 1.809 53.864 52.037 0.030 0.000 0.636 208 A CB -0.808 18.231 19.000 0.065 0.000 0.810 208 A HN 0.749 nan 8.150 nan 0.000 0.448 209 H N -1.666 117.398 119.070 -0.011 0.000 2.505 209 H HA 0.399 4.956 4.556 0.002 0.000 0.289 209 H C 1.339 176.658 175.328 -0.015 0.000 1.052 209 H CA 0.142 56.183 56.048 -0.011 0.000 1.156 209 H CB 0.042 29.800 29.762 -0.008 0.000 1.507 209 H HN 0.546 nan 8.280 nan 0.000 0.548 210 G N 1.199 110.038 108.800 0.066 0.000 2.198 210 G HA2 -0.285 3.676 3.960 0.002 0.000 0.260 210 G HA3 -0.285 3.676 3.960 0.002 0.000 0.260 210 G C -0.216 174.698 174.900 0.023 0.000 1.025 210 G CA -0.051 45.066 45.100 0.028 0.000 0.769 210 G HN 0.142 nan 8.290 nan 0.000 0.507 211 K N 0.822 121.246 120.400 0.041 0.000 2.274 211 K HA 0.457 4.778 4.320 0.002 0.000 0.262 211 K C -2.182 174.430 176.600 0.020 0.000 0.961 211 K CA -2.230 54.067 56.287 0.016 0.000 0.833 211 K CB 2.478 34.993 32.500 0.025 0.000 1.102 211 K HN 0.147 nan 8.250 nan 0.000 0.436 212 P HA -0.011 nan 4.420 nan 0.000 0.269 212 P C -0.278 177.130 177.300 0.180 0.000 1.215 212 P CA -0.089 63.045 63.100 0.056 0.000 0.780 212 P CB 0.674 32.386 31.700 0.020 0.000 0.898 213 S N 0.579 116.291 115.700 0.020 0.000 2.638 213 S HA 0.874 5.345 4.470 0.002 0.000 0.298 213 S C -0.010 174.179 174.600 -0.685 0.000 1.111 213 S CA -0.600 57.445 58.200 -0.258 0.000 1.027 213 S CB 1.673 64.403 63.200 -0.782 0.000 1.064 213 S HN 0.719 nan 8.310 nan 0.000 0.525 214 G N -0.026 108.117 108.800 -1.096 0.000 2.695 214 G HA2 0.755 4.716 3.960 0.002 0.000 0.290 214 G HA3 0.755 4.716 3.960 0.002 0.000 0.290 214 G C -1.630 172.620 174.900 -1.083 0.000 1.410 214 G CA -0.806 43.328 45.100 -1.609 0.000 0.844 214 G HN 1.028 nan 8.290 nan 0.000 0.478 215 I N -1.015 119.015 120.570 -0.900 0.000 3.033 215 I HA 0.493 4.664 4.170 0.002 0.000 0.306 215 I C -2.010 173.905 176.117 -0.337 0.000 1.473 215 I CA -1.006 59.700 61.300 -0.991 0.000 0.951 215 I CB 2.260 39.909 38.000 -0.584 0.000 1.338 215 I HN 0.586 nan 8.210 nan 0.000 0.518 216 L N 4.890 125.977 121.223 -0.226 0.000 2.280 216 L HA 0.834 5.175 4.340 0.002 0.000 0.287 216 L C -0.792 176.049 176.870 -0.049 0.000 1.023 216 L CA 0.003 54.846 54.840 0.005 0.000 0.819 216 L CB 1.086 43.058 42.059 -0.144 0.000 1.212 216 L HN 0.551 nan 8.230 nan 0.000 0.420 217 A N 7.331 130.178 122.820 0.045 0.000 2.709 217 A HA 0.598 4.919 4.320 0.002 0.000 0.332 217 A C -2.013 175.596 177.584 0.042 0.000 1.241 217 A CA -0.913 51.175 52.037 0.085 0.000 0.782 217 A CB 0.282 19.414 19.000 0.220 0.000 1.109 217 A HN 0.662 nan 8.150 nan 0.000 0.472 218 P HA -0.062 nan 4.420 nan 0.000 0.220 218 P C 0.465 177.767 177.300 0.003 0.000 1.148 218 P CA 0.956 64.052 63.100 -0.007 0.000 0.803 218 P CB 0.162 31.839 31.700 -0.039 0.000 0.782 219 V N 1.785 121.695 119.914 -0.007 0.000 2.461 219 V HA 0.068 4.189 4.120 0.002 0.000 0.275 219 V C 2.051 178.128 176.094 -0.027 0.000 1.047 219 V CA -0.037 62.251 62.300 -0.020 0.000 0.955 219 V CB 0.951 32.752 31.823 -0.036 0.000 0.988 219 V HN 0.050 nan 8.190 nan 0.000 0.471 220 E N 4.441 124.629 120.200 -0.020 0.000 2.049 220 E HA -0.255 4.096 4.350 0.002 0.000 0.198 220 E C 2.133 178.693 176.600 -0.067 0.000 1.007 220 E CA 1.772 58.159 56.400 -0.022 0.000 0.809 220 E CB -0.006 29.689 29.700 -0.008 0.000 0.749 220 E HN 0.893 nan 8.360 nan 0.000 0.450 221 A N 1.082 123.852 122.820 -0.084 0.000 1.986 221 A HA -0.253 4.068 4.320 0.002 0.000 0.220 221 A C 1.700 179.143 177.584 -0.236 0.000 1.171 221 A CA 2.163 54.125 52.037 -0.126 0.000 0.640 221 A CB -0.532 18.405 19.000 -0.105 0.000 0.811 221 A HN 0.309 nan 8.150 nan 0.000 0.451 222 D N -0.315 119.925 120.400 -0.267 0.000 2.162 222 D HA 0.098 4.740 4.640 0.002 0.000 0.203 222 D C 2.241 178.200 176.300 -0.568 0.000 0.967 222 D CA 1.303 54.982 54.000 -0.535 0.000 0.840 222 D CB -0.475 40.130 40.800 -0.325 0.000 0.972 222 D HN 0.415 nan 8.370 nan 0.000 0.482 223 A N 1.173 123.884 122.820 -0.182 0.000 1.877 223 A HA -0.198 4.123 4.320 0.002 0.000 0.216 223 A C 2.134 179.668 177.584 -0.083 0.000 1.186 223 A CA 1.276 53.300 52.037 -0.023 0.000 0.620 223 A CB -0.417 18.607 19.000 0.040 0.000 0.822 223 A HN 0.106 nan 8.150 nan 0.000 0.443 224 R N -1.082 119.342 120.500 -0.126 0.000 2.092 224 R HA -0.096 4.245 4.340 0.002 0.000 0.231 224 R C 2.497 178.685 176.300 -0.187 0.000 1.119 224 R CA 1.350 57.389 56.100 -0.102 0.000 0.970 224 R CB -0.316 29.939 30.300 -0.075 0.000 0.864 224 R HN 0.605 nan 8.270 nan 0.000 0.440 225 R N 0.275 120.538 120.500 -0.396 0.000 2.073 225 R HA -0.169 4.172 4.340 0.002 0.000 0.234 225 R C 1.788 177.573 176.300 -0.858 0.000 1.134 225 R CA 1.600 57.330 56.100 -0.616 0.000 0.952 225 R CB -0.220 29.556 30.300 -0.872 0.000 0.850 225 R HN 0.164 nan 8.270 nan 0.000 0.433 226 Y N 0.689 120.623 120.300 -0.610 0.000 2.274 226 Y HA -0.127 4.424 4.550 0.002 0.000 0.290 226 Y C 2.094 177.970 175.900 -0.040 0.000 1.145 226 Y CA 0.794 58.659 58.100 -0.390 0.000 1.203 226 Y CB -0.448 37.913 38.460 -0.166 0.000 0.984 226 Y HN 0.077 nan 8.280 nan 0.000 0.533 227 L N -0.467 120.806 121.223 0.083 0.000 2.156 227 L HA -0.137 4.204 4.340 0.002 0.000 0.208 227 L C 2.576 179.522 176.870 0.128 0.000 1.095 227 L CA 1.130 56.031 54.840 0.102 0.000 0.770 227 L CB -0.312 41.793 42.059 0.076 0.000 0.914 227 L HN 0.149 nan 8.230 nan 0.000 0.439 228 E N -0.149 120.114 120.200 0.105 0.000 2.106 228 E HA -0.222 4.129 4.350 0.002 0.000 0.192 228 E C 1.875 178.699 176.600 0.372 0.000 0.984 228 E CA 1.181 57.694 56.400 0.188 0.000 0.806 228 E CB -0.023 29.776 29.700 0.165 0.000 0.750 228 E HN 0.464 nan 8.360 nan 0.000 0.458 229 W N 0.035 121.427 121.300 0.153 0.000 2.699 229 W HA 0.163 4.823 4.660 0.001 0.000 0.249 229 W C 1.499 178.124 176.519 0.177 0.000 1.280 229 W CA 1.105 58.569 57.345 0.198 0.000 1.345 229 W CB -0.385 29.275 29.460 0.333 0.000 1.128 229 W HN 0.316 nan 8.180 nan 0.000 0.642 230 G N -1.206 107.785 108.800 0.318 0.000 2.168 230 G HA2 -0.024 3.937 3.960 0.002 0.000 0.197 230 G HA3 -0.024 3.937 3.960 0.002 0.000 0.197 230 G C 0.441 175.347 174.900 0.010 0.000 0.997 230 G CA -0.394 44.797 45.100 0.151 0.000 0.658 230 G HN 0.433 nan 8.290 nan 0.000 0.513 231 A N 0.587 123.371 122.820 -0.061 0.000 2.488 231 A HA 0.632 4.954 4.320 0.002 0.000 0.249 231 A C 1.588 179.111 177.584 -0.103 0.000 1.083 231 A CA 1.602 53.434 52.037 -0.342 0.000 0.768 231 A CB 0.307 19.044 19.000 -0.438 0.000 1.017 231 A HN 1.391 nan 8.150 nan 0.000 0.496 232 T N -0.126 114.393 114.554 -0.058 0.000 3.004 232 T HA 0.169 4.520 4.350 0.002 0.000 0.243 232 T C 0.322 175.147 174.700 0.208 0.000 1.020 232 T CA 0.715 62.870 62.100 0.090 0.000 1.145 232 T CB -0.325 68.602 68.868 0.099 0.000 0.876 232 T HN 0.891 nan 8.240 nan 0.000 0.449 233 F N 2.490 122.435 119.950 -0.008 0.000 2.313 233 F HA 0.813 5.340 4.527 0.001 0.000 0.369 233 F C -1.136 174.901 175.800 0.395 0.000 1.109 233 F CA -2.631 55.419 58.000 0.084 0.000 1.132 233 F CB 0.289 39.095 39.000 -0.323 0.000 1.291 233 F HN -0.169 nan 8.300 nan 0.000 0.496 234 V N 3.742 123.974 119.914 0.530 0.000 2.495 234 V HA 0.758 4.879 4.120 0.002 0.000 0.298 234 V C 0.070 176.507 176.094 0.571 0.000 1.031 234 V CA -0.998 61.565 62.300 0.439 0.000 0.871 234 V CB 1.512 33.478 31.823 0.238 0.000 0.988 234 V HN 1.027 nan 8.190 nan 0.000 0.432 235 A N 4.010 127.113 122.820 0.472 0.000 2.279 235 A HA 0.530 4.851 4.320 0.002 0.000 0.306 235 A C 0.650 178.328 177.584 0.157 0.000 1.300 235 A CA -0.187 51.971 52.037 0.203 0.000 0.925 235 A CB 0.820 20.000 19.000 0.300 0.000 1.152 235 A HN 1.431 nan 8.150 nan 0.000 0.544 236 V N 1.099 121.095 119.914 0.137 0.000 3.620 236 V HA 0.575 4.696 4.120 0.002 0.000 0.286 236 V C 0.692 176.835 176.094 0.081 0.000 1.288 236 V CA 0.616 62.997 62.300 0.134 0.000 1.178 236 V CB -1.435 30.506 31.823 0.198 0.000 0.986 236 V HN 1.637 nan 8.190 nan 0.000 0.431 237 G N -0.154 108.661 108.800 0.024 0.000 2.343 237 G HA2 0.465 4.426 3.960 0.002 0.000 0.289 237 G HA3 0.465 4.426 3.960 0.002 0.000 0.289 237 G C -0.885 174.006 174.900 -0.016 0.000 1.295 237 G CA -0.076 45.025 45.100 0.001 0.000 0.869 237 G HN 1.248 nan 8.290 nan 0.000 0.522 238 S N -1.085 114.618 115.700 0.005 0.000 2.569 238 S HA 0.609 5.080 4.470 0.002 0.000 0.280 238 S C 0.662 175.281 174.600 0.032 0.000 1.111 238 S CA 0.518 58.748 58.200 0.051 0.000 0.887 238 S CB 2.270 65.526 63.200 0.094 0.000 1.095 238 S HN 1.049 nan 8.310 nan 0.000 0.476 239 D N 1.371 121.785 120.400 0.023 0.000 2.144 239 D HA -0.159 4.482 4.640 0.002 0.000 0.199 239 D C 1.746 178.109 176.300 0.104 0.000 0.984 239 D CA 0.983 55.007 54.000 0.039 0.000 0.834 239 D CB -0.494 40.301 40.800 -0.007 0.000 0.955 239 D HN 0.384 nan 8.370 nan 0.000 0.465 240 L N 1.186 122.468 121.223 0.098 0.000 1.994 240 L HA 0.070 4.411 4.340 0.002 0.000 0.208 240 L C 2.444 179.399 176.870 0.142 0.000 1.071 240 L CA 2.554 57.473 54.840 0.132 0.000 0.745 240 L CB -1.144 40.974 42.059 0.099 0.000 0.892 240 L HN 0.164 nan 8.230 nan 0.000 0.431 241 G N -1.293 107.558 108.800 0.086 0.000 2.422 241 G HA2 -0.169 3.792 3.960 0.002 0.000 0.218 241 G HA3 -0.169 3.792 3.960 0.002 0.000 0.218 241 G C 1.522 176.462 174.900 0.067 0.000 1.146 241 G CA 1.018 46.152 45.100 0.056 0.000 0.769 241 G HN 0.348 nan 8.290 nan 0.000 0.547 242 V N 0.256 120.226 119.914 0.093 0.000 2.307 242 V HA -0.089 4.032 4.120 0.002 0.000 0.245 242 V C 2.303 178.475 176.094 0.130 0.000 1.045 242 V CA 1.729 64.090 62.300 0.102 0.000 1.024 242 V CB -0.623 31.272 31.823 0.120 0.000 0.651 242 V HN 0.358 nan 8.190 nan 0.000 0.449 243 F N 1.612 121.576 119.950 0.024 0.000 2.095 243 F HA -0.200 4.328 4.527 0.002 0.000 0.298 243 F C 2.562 178.374 175.800 0.020 0.000 1.104 243 F CA 2.246 60.260 58.000 0.023 0.000 1.232 243 F CB -0.373 38.638 39.000 0.019 0.000 0.987 243 F HN 0.023 nan 8.300 nan 0.000 0.475 244 R N 0.437 120.935 120.500 -0.004 0.000 2.080 244 R HA -0.172 4.169 4.340 0.002 0.000 0.236 244 R C 2.558 178.783 176.300 -0.124 0.000 1.137 244 R CA 2.168 58.209 56.100 -0.098 0.000 0.943 244 R CB -1.431 28.880 30.300 0.018 0.000 0.846 244 R HN 0.343 nan 8.270 nan 0.000 0.431 245 S N -0.680 114.987 115.700 -0.055 0.000 2.368 245 S HA -0.063 4.408 4.470 0.002 0.000 0.225 245 S C 1.960 176.524 174.600 -0.061 0.000 1.030 245 S CA 1.281 59.455 58.200 -0.043 0.000 0.999 245 S CB -0.523 62.672 63.200 -0.009 0.000 0.844 245 S HN 0.535 nan 8.310 nan 0.000 0.459 246 A N 0.680 123.459 122.820 -0.069 0.000 1.969 246 A HA -0.036 4.285 4.320 0.002 0.000 0.218 246 A C 2.416 179.930 177.584 -0.116 0.000 1.169 246 A CA 2.136 54.136 52.037 -0.061 0.000 0.635 246 A CB -1.366 17.625 19.000 -0.016 0.000 0.810 246 A HN 0.777 nan 8.150 nan 0.000 0.445 247 T N -3.144 111.259 114.554 -0.251 0.000 2.985 247 T HA -0.095 4.256 4.350 0.002 0.000 0.266 247 T C 1.895 176.504 174.700 -0.151 0.000 1.076 247 T CA 1.418 63.355 62.100 -0.272 0.000 1.135 247 T CB -0.177 68.365 68.868 -0.544 0.000 0.890 247 T HN 0.345 nan 8.240 nan 0.000 0.480 248 Q N 1.395 121.118 119.800 -0.128 0.000 2.083 248 Q HA 0.056 4.397 4.340 0.002 0.000 0.198 248 Q C 2.183 178.164 176.000 -0.031 0.000 0.969 248 Q CA 1.559 57.321 55.803 -0.069 0.000 0.838 248 Q CB -0.297 28.406 28.738 -0.058 0.000 0.900 248 Q HN 0.367 nan 8.270 nan 0.000 0.436 249 K N -0.050 120.333 120.400 -0.029 0.000 2.026 249 K HA -0.106 4.216 4.320 0.002 0.000 0.208 249 K C 1.849 178.469 176.600 0.033 0.000 1.048 249 K CA 1.175 57.460 56.287 -0.003 0.000 0.929 249 K CB -0.730 31.768 32.500 -0.004 0.000 0.713 249 K HN 0.265 nan 8.250 nan 0.000 0.439 250 L N 0.378 121.626 121.223 0.040 0.000 2.046 250 L HA -0.116 4.225 4.340 0.002 0.000 0.208 250 L C 1.954 178.931 176.870 0.179 0.000 1.077 250 L CA 2.101 57.012 54.840 0.119 0.000 0.747 250 L CB -0.881 41.214 42.059 0.059 0.000 0.896 250 L HN 0.186 nan 8.230 nan 0.000 0.432 251 A N -0.803 122.064 122.820 0.078 0.000 1.877 251 A HA -0.206 4.115 4.320 0.002 0.000 0.216 251 A C 2.006 179.659 177.584 0.115 0.000 1.186 251 A CA 1.802 53.886 52.037 0.079 0.000 0.620 251 A CB -0.856 18.154 19.000 0.015 0.000 0.822 251 A HN 0.525 nan 8.150 nan 0.000 0.443 252 D N -0.142 120.298 120.400 0.068 0.000 2.092 252 D HA -0.152 4.489 4.640 0.002 0.000 0.193 252 D C 2.292 178.610 176.300 0.031 0.000 0.994 252 D CA 2.393 56.417 54.000 0.040 0.000 0.828 252 D CB -0.975 39.830 40.800 0.009 0.000 0.963 252 D HN 0.597 nan 8.370 nan 0.000 0.450 253 T N -2.056 112.504 114.554 0.010 0.000 2.969 253 T HA -0.174 4.177 4.350 0.002 0.000 0.271 253 T C 1.548 176.053 174.700 -0.324 0.000 1.127 253 T CA 0.944 62.949 62.100 -0.158 0.000 1.102 253 T CB -0.437 68.292 68.868 -0.232 0.000 0.855 253 T HN 0.084 nan 8.240 nan 0.000 0.536 254 F N 0.363 120.306 119.950 -0.012 0.000 2.752 254 F HA 0.467 4.995 4.527 0.002 0.000 0.310 254 F C 1.339 177.134 175.800 -0.009 0.000 1.097 254 F CA -0.499 57.495 58.000 -0.010 0.000 1.238 254 F CB 0.733 39.727 39.000 -0.009 0.000 1.061 254 F HN -0.046 nan 8.300 nan 0.000 0.591 255 K N 1.300 121.790 120.400 0.150 0.000 3.022 255 K HA 0.399 4.720 4.320 0.002 0.000 0.178 255 K C -0.692 175.933 176.600 0.040 0.000 1.089 255 K CA -0.048 56.288 56.287 0.083 0.000 0.916 255 K CB 1.128 33.670 32.500 0.070 0.000 1.159 255 K HN -0.058 nan 8.250 nan 0.000 0.592 256 K N 0.000 120.413 120.400 0.021 0.000 2.780 256 K HA 0.000 4.321 4.320 0.002 0.000 0.191 256 K CA 0.000 56.288 56.287 0.002 0.000 0.838 256 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 256 K HN 0.000 nan 8.250 nan 0.000 0.543