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 1mwd_1_B DATA FIRST_RESID 1 DATA SEQUENCE GLSDGEWQLV LNVWGKVEAD VAGHGQEVLI RLFKGHPETL EKFDKFKHLK DATA SEQUENCE SEDEMKASED LKKHGNTVLT ALGGILKKKG HHEAELTPLA QSHATKHKIP DATA SEQUENCE VKYLEFISEA IIQVLQSKHP GDFGADAQGA MSKALELFRN DMAAKYKELG DATA SEQUENCE FQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.862 174.900 -0.063 0.000 0.946 1 G CA 0.000 45.105 45.100 0.008 0.000 0.502 2 L N 0.827 121.982 121.223 -0.112 0.000 2.322 2 L HA 0.740 5.080 4.340 -0.001 0.000 0.269 2 L C 1.274 178.063 176.870 -0.136 0.000 1.012 2 L CA -0.573 54.065 54.840 -0.336 0.000 0.815 2 L CB 1.837 43.256 42.059 -1.065 0.000 1.295 2 L HN 0.870 nan 8.230 nan 0.000 0.438 3 S N -0.849 114.774 115.700 -0.128 0.000 2.634 3 S HA 0.159 4.628 4.470 -0.001 0.000 0.261 3 S C 0.471 175.122 174.600 0.085 0.000 1.271 3 S CA -0.430 57.768 58.200 -0.004 0.000 0.985 3 S CB 0.585 63.773 63.200 -0.021 0.000 0.968 3 S HN 0.588 nan 8.310 nan 0.000 0.568 4 D N 1.250 121.733 120.400 0.139 0.000 2.144 4 D HA 0.051 4.691 4.640 -0.001 0.000 0.200 4 D C 2.130 178.520 176.300 0.149 0.000 0.978 4 D CA 1.574 55.691 54.000 0.196 0.000 0.833 4 D CB -1.070 39.807 40.800 0.128 0.000 0.961 4 D HN 0.745 nan 8.370 nan 0.000 0.470 5 G N 0.824 109.668 108.800 0.074 0.000 2.446 5 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.217 5 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.217 5 G C 1.543 176.461 174.900 0.031 0.000 1.168 5 G CA 0.689 45.817 45.100 0.047 0.000 0.771 5 G HN 0.288 nan 8.290 nan 0.000 0.551 6 E N -0.369 119.813 120.200 -0.031 0.000 2.051 6 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 6 E C 2.223 178.766 176.600 -0.095 0.000 0.991 6 E CA 0.916 57.242 56.400 -0.123 0.000 0.799 6 E CB -0.235 29.310 29.700 -0.259 0.000 0.748 6 E HN 0.712 nan 8.360 nan 0.000 0.449 7 W N 1.071 122.380 121.300 0.016 0.000 2.342 7 W HA -0.213 4.446 4.660 -0.002 0.000 0.297 7 W C 2.638 179.173 176.519 0.026 0.000 1.213 7 W CA 0.685 58.040 57.345 0.016 0.000 1.251 7 W CB -0.072 29.393 29.460 0.009 0.000 1.136 7 W HN 0.140 nan 8.180 nan 0.000 0.526 8 Q N 0.686 120.634 119.800 0.247 0.000 2.084 8 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 8 Q C 1.979 178.062 176.000 0.138 0.000 0.978 8 Q CA 1.752 57.654 55.803 0.165 0.000 0.844 8 Q CB -0.710 28.095 28.738 0.112 0.000 0.898 8 Q HN 0.349 nan 8.270 nan 0.000 0.426 9 L N -1.000 120.289 121.223 0.109 0.000 2.042 9 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 9 L C 2.264 179.222 176.870 0.146 0.000 1.076 9 L CA 1.036 55.934 54.840 0.098 0.000 0.749 9 L CB -0.546 41.544 42.059 0.051 0.000 0.893 9 L HN 0.130 nan 8.230 nan 0.000 0.432 10 V N 0.086 120.095 119.914 0.158 0.000 2.295 10 V HA -0.294 3.825 4.120 -0.001 0.000 0.246 10 V C 2.325 178.574 176.094 0.258 0.000 1.049 10 V CA 1.713 64.141 62.300 0.213 0.000 1.024 10 V CB -0.360 31.587 31.823 0.206 0.000 0.648 10 V HN 0.358 nan 8.190 nan 0.000 0.447 11 L N 0.166 121.534 121.223 0.241 0.000 2.217 11 L HA -0.133 4.207 4.340 -0.001 0.000 0.211 11 L C 2.357 179.334 176.870 0.178 0.000 1.107 11 L CA 1.632 56.601 54.840 0.215 0.000 0.783 11 L CB -0.728 41.428 42.059 0.161 0.000 0.919 11 L HN 0.454 nan 8.230 nan 0.000 0.442 12 N N 0.148 118.932 118.700 0.140 0.000 2.106 12 N HA -0.158 4.581 4.740 -0.001 0.000 0.188 12 N C 1.727 177.278 175.510 0.069 0.000 1.029 12 N CA 1.252 54.357 53.050 0.091 0.000 0.848 12 N CB -0.045 38.489 38.487 0.079 0.000 1.007 12 N HN -0.018 nan 8.380 nan 0.000 0.423 13 V N -0.251 119.733 119.914 0.117 0.000 2.427 13 V HA -0.162 3.957 4.120 -0.001 0.000 0.248 13 V C 1.932 178.015 176.094 -0.018 0.000 1.051 13 V CA 1.262 63.600 62.300 0.064 0.000 1.048 13 V CB -0.683 31.259 31.823 0.200 0.000 0.666 13 V HN 0.516 nan 8.190 nan 0.000 0.456 14 W N 0.995 122.252 121.300 -0.072 0.000 2.374 14 W HA -0.135 4.524 4.660 -0.001 0.000 0.288 14 W C 2.176 178.607 176.519 -0.147 0.000 1.218 14 W CA 1.364 58.643 57.345 -0.110 0.000 1.245 14 W CB -0.358 29.069 29.460 -0.054 0.000 1.126 14 W HN 0.403 nan 8.180 nan 0.000 0.545 15 G N 0.868 109.651 108.800 -0.029 0.000 2.475 15 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.220 15 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.220 15 G C 1.557 176.307 174.900 -0.250 0.000 1.125 15 G CA 0.830 45.868 45.100 -0.103 0.000 0.755 15 G HN 0.064 nan 8.290 nan 0.000 0.565 16 K N 0.319 120.492 120.400 -0.379 0.000 2.097 16 K HA 0.051 4.370 4.320 -0.001 0.000 0.205 16 K C 2.609 178.821 176.600 -0.648 0.000 1.050 16 K CA 0.556 56.531 56.287 -0.520 0.000 0.938 16 K CB -0.898 31.036 32.500 -0.943 0.000 0.718 16 K HN 0.308 nan 8.250 nan 0.000 0.442 17 V N 1.715 121.041 119.914 -0.980 0.000 2.358 17 V HA -0.193 3.926 4.120 -0.001 0.000 0.246 17 V C 2.037 177.683 176.094 -0.746 0.000 1.047 17 V CA 1.612 63.095 62.300 -1.361 0.000 1.035 17 V CB -0.463 30.247 31.823 -1.856 0.000 0.658 17 V HN 0.360 nan 8.190 nan 0.000 0.452 18 E N 0.424 120.301 120.200 -0.539 0.000 2.204 18 E HA -0.162 4.187 4.350 -0.001 0.000 0.195 18 E C 2.104 178.609 176.600 -0.159 0.000 0.990 18 E CA 1.128 57.382 56.400 -0.244 0.000 0.821 18 E CB -0.268 29.369 29.700 -0.106 0.000 0.750 18 E HN 0.612 nan 8.360 nan 0.000 0.477 19 A N 0.998 123.714 122.820 -0.172 0.000 2.206 19 A HA -0.082 4.238 4.320 -0.001 0.000 0.211 19 A C 0.723 178.283 177.584 -0.039 0.000 1.158 19 A CA 0.844 52.830 52.037 -0.086 0.000 0.761 19 A CB 0.321 19.275 19.000 -0.076 0.000 0.801 19 A HN 0.129 nan 8.150 nan 0.000 0.473 20 D N -1.672 118.704 120.400 -0.039 0.000 3.595 20 D HA 0.158 4.797 4.640 -0.001 0.000 0.253 20 D C 0.617 176.957 176.300 0.068 0.000 1.395 20 D CA -0.134 53.899 54.000 0.055 0.000 0.820 20 D CB -0.269 40.611 40.800 0.134 0.000 1.431 20 D HN -0.139 nan 8.370 nan 0.000 0.690 21 V N 1.014 120.907 119.914 -0.034 0.000 2.287 21 V HA -0.185 3.934 4.120 -0.001 0.000 0.248 21 V C 2.653 178.750 176.094 0.006 0.000 1.053 21 V CA 2.339 64.605 62.300 -0.057 0.000 1.027 21 V CB -0.724 31.072 31.823 -0.044 0.000 0.646 21 V HN 0.533 nan 8.190 nan 0.000 0.447 22 A N 0.392 123.218 122.820 0.011 0.000 1.930 22 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 22 A C 2.395 179.978 177.584 -0.002 0.000 1.175 22 A CA 1.831 53.872 52.037 0.007 0.000 0.627 22 A CB -1.120 17.883 19.000 0.006 0.000 0.815 22 A HN 0.535 nan 8.150 nan 0.000 0.443 23 G N -1.142 107.659 108.800 0.003 0.000 2.404 23 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.215 23 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.215 23 G C 1.379 176.225 174.900 -0.091 0.000 1.174 23 G CA 1.251 46.320 45.100 -0.052 0.000 0.780 23 G HN 0.668 nan 8.290 nan 0.000 0.537 24 H N 0.219 119.224 119.070 -0.108 0.000 2.353 24 H HA 0.025 4.580 4.556 -0.001 0.000 0.300 24 H C 2.828 178.086 175.328 -0.117 0.000 1.090 24 H CA 1.410 57.380 56.048 -0.131 0.000 1.327 24 H CB -0.375 29.273 29.762 -0.191 0.000 1.383 24 H HN 0.353 nan 8.280 nan 0.000 0.508 25 G N -0.020 108.795 108.800 0.025 0.000 2.421 25 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.216 25 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.216 25 G C 1.578 176.439 174.900 -0.066 0.000 1.171 25 G CA 0.848 45.936 45.100 -0.020 0.000 0.775 25 G HN 0.437 nan 8.290 nan 0.000 0.543 26 Q N 0.168 119.927 119.800 -0.069 0.000 2.061 26 Q HA -0.158 4.181 4.340 -0.001 0.000 0.204 26 Q C 2.426 178.349 176.000 -0.128 0.000 0.984 26 Q CA 1.781 57.523 55.803 -0.100 0.000 0.846 26 Q CB -0.201 28.486 28.738 -0.085 0.000 0.902 26 Q HN 0.649 nan 8.270 nan 0.000 0.421 27 E N -0.422 119.705 120.200 -0.122 0.000 2.077 27 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 27 E C 2.145 178.667 176.600 -0.130 0.000 0.989 27 E CA 1.409 57.729 56.400 -0.133 0.000 0.800 27 E CB 0.005 29.609 29.700 -0.160 0.000 0.746 27 E HN 0.208 nan 8.360 nan 0.000 0.452 28 V N 1.691 121.538 119.914 -0.111 0.000 2.255 28 V HA -0.290 3.829 4.120 -0.001 0.000 0.247 28 V C 2.359 178.337 176.094 -0.194 0.000 1.051 28 V CA 1.691 63.930 62.300 -0.102 0.000 1.018 28 V CB -0.485 31.310 31.823 -0.047 0.000 0.641 28 V HN 0.279 nan 8.190 nan 0.000 0.445 29 L N -0.922 120.131 121.223 -0.284 0.000 2.083 29 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 29 L C 2.355 178.821 176.870 -0.673 0.000 1.083 29 L CA 1.511 55.981 54.840 -0.616 0.000 0.752 29 L CB -0.494 41.224 42.059 -0.567 0.000 0.899 29 L HN 0.287 nan 8.230 nan 0.000 0.433 30 I N -0.706 119.673 120.570 -0.318 0.000 2.226 30 I HA -0.261 3.908 4.170 -0.001 0.000 0.245 30 I C 2.761 178.803 176.117 -0.125 0.000 1.100 30 I CA 0.961 62.166 61.300 -0.159 0.000 1.374 30 I CB -0.296 37.642 38.000 -0.103 0.000 1.057 30 I HN 0.246 nan 8.210 nan 0.000 0.413 31 R N 0.273 120.692 120.500 -0.135 0.000 2.081 31 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 31 R C 2.190 178.450 176.300 -0.066 0.000 1.131 31 R CA 1.138 57.188 56.100 -0.083 0.000 0.960 31 R CB -1.127 29.137 30.300 -0.061 0.000 0.856 31 R HN 0.284 nan 8.270 nan 0.000 0.436 32 L N 0.399 121.544 121.223 -0.129 0.000 1.989 32 L HA -0.137 4.203 4.340 -0.001 0.000 0.211 32 L C 1.997 178.895 176.870 0.047 0.000 1.071 32 L CA 1.812 56.615 54.840 -0.061 0.000 0.749 32 L CB -0.685 41.240 42.059 -0.224 0.000 0.890 32 L HN -0.043 nan 8.230 nan 0.000 0.431 33 F N -0.120 119.829 119.950 -0.001 0.000 2.234 33 F HA -0.089 4.437 4.527 -0.001 0.000 0.299 33 F C 2.315 178.084 175.800 -0.052 0.000 1.087 33 F CA 0.837 58.824 58.000 -0.023 0.000 1.340 33 F CB -0.982 37.985 39.000 -0.054 0.000 1.031 33 F HN 0.103 nan 8.300 nan 0.000 0.500 34 K N -0.207 120.249 120.400 0.094 0.000 2.243 34 K HA 0.134 4.453 4.320 -0.001 0.000 0.201 34 K C 2.351 178.897 176.600 -0.089 0.000 1.051 34 K CA 0.975 57.262 56.287 0.001 0.000 0.970 34 K CB -0.956 31.532 32.500 -0.019 0.000 0.755 34 K HN 0.319 nan 8.250 nan 0.000 0.465 35 G N 0.371 109.086 108.800 -0.142 0.000 2.453 35 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.215 35 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.215 35 G C 0.504 174.954 174.900 -0.749 0.000 1.147 35 G CA 0.240 45.104 45.100 -0.393 0.000 0.802 35 G HN 0.285 nan 8.290 nan 0.000 0.535 36 H N 0.106 119.063 119.070 -0.189 0.000 2.488 36 H HA 0.185 4.741 4.556 -0.001 0.000 0.237 36 H C -1.873 173.408 175.328 -0.078 0.000 1.395 36 H CA -1.290 54.596 56.048 -0.270 0.000 1.491 36 H CB 1.970 31.351 29.762 -0.635 0.000 1.567 36 H HN 0.156 nan 8.280 nan 0.000 0.508 37 P HA -0.223 nan 4.420 nan 0.000 0.218 37 P C 1.550 178.888 177.300 0.063 0.000 1.146 37 P CA 1.234 64.361 63.100 0.045 0.000 0.813 37 P CB 0.416 32.120 31.700 0.008 0.000 0.778 38 E N 0.545 120.791 120.200 0.077 0.000 2.204 38 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 38 E C 1.474 178.140 176.600 0.109 0.000 0.990 38 E CA 1.968 58.436 56.400 0.113 0.000 0.821 38 E CB -1.709 28.100 29.700 0.181 0.000 0.750 38 E HN 0.332 nan 8.360 nan 0.000 0.477 39 T N -0.395 114.184 114.554 0.041 0.000 2.962 39 T HA -0.096 4.253 4.350 -0.001 0.000 0.270 39 T C 1.929 176.838 174.700 0.349 0.000 1.088 39 T CA 0.815 62.966 62.100 0.085 0.000 1.127 39 T CB -0.349 68.596 68.868 0.128 0.000 0.883 39 T HN 0.086 nan 8.240 nan 0.000 0.493 40 L N 1.649 122.963 121.223 0.153 0.000 2.187 40 L HA 0.018 4.357 4.340 -0.001 0.000 0.213 40 L C 2.358 179.267 176.870 0.064 0.000 1.100 40 L CA 1.570 56.317 54.840 -0.155 0.000 0.765 40 L CB -0.740 41.107 42.059 -0.353 0.000 0.904 40 L HN 0.331 nan 8.230 nan 0.000 0.437 41 E N -0.961 119.297 120.200 0.096 0.000 2.204 41 E HA -0.191 4.159 4.350 -0.001 0.000 0.195 41 E C 1.678 178.321 176.600 0.070 0.000 0.990 41 E CA 0.656 57.102 56.400 0.078 0.000 0.821 41 E CB 0.002 29.759 29.700 0.095 0.000 0.750 41 E HN 0.345 nan 8.360 nan 0.000 0.477 42 K N 0.097 120.553 120.400 0.094 0.000 2.439 42 K HA 0.002 4.322 4.320 -0.001 0.000 0.197 42 K C -0.072 176.321 176.600 -0.345 0.000 1.041 42 K CA 0.484 56.708 56.287 -0.105 0.000 0.970 42 K CB 0.104 32.499 32.500 -0.176 0.000 0.773 42 K HN 0.085 nan 8.250 nan 0.000 0.479 43 F N 1.508 121.414 119.950 -0.072 0.000 2.293 43 F HA 0.155 4.682 4.527 -0.001 0.000 0.370 43 F C 1.011 176.655 175.800 -0.261 0.000 1.090 43 F CA -0.746 57.114 58.000 -0.233 0.000 1.133 43 F CB 1.138 39.987 39.000 -0.253 0.000 1.360 43 F HN -0.167 nan 8.300 nan 0.000 0.489 44 D N 1.733 122.060 120.400 -0.122 0.000 2.178 44 D HA -0.133 4.507 4.640 -0.001 0.000 0.201 44 D C 1.889 178.108 176.300 -0.136 0.000 0.980 44 D CA 1.295 55.228 54.000 -0.111 0.000 0.842 44 D CB 0.149 40.891 40.800 -0.096 0.000 0.948 44 D HN 0.476 nan 8.370 nan 0.000 0.472 45 K N -0.388 119.864 120.400 -0.245 0.000 2.209 45 K HA -0.077 4.243 4.320 -0.001 0.000 0.204 45 K C 0.740 177.283 176.600 -0.095 0.000 1.048 45 K CA 0.666 56.797 56.287 -0.261 0.000 0.940 45 K CB 0.036 32.228 32.500 -0.512 0.000 0.729 45 K HN 0.126 nan 8.250 nan 0.000 0.451 46 F N 0.767 120.705 119.950 -0.021 0.000 2.647 46 F HA 0.162 4.689 4.527 -0.001 0.000 0.300 46 F C 1.039 176.747 175.800 -0.153 0.000 1.106 46 F CA -0.309 57.628 58.000 -0.104 0.000 1.313 46 F CB 0.226 39.081 39.000 -0.241 0.000 1.007 46 F HN -0.195 nan 8.300 nan 0.000 0.536 47 K N -0.551 119.829 120.400 -0.034 0.000 2.211 47 K HA -0.107 4.212 4.320 -0.001 0.000 0.203 47 K C 0.935 177.399 176.600 -0.226 0.000 1.050 47 K CA 1.175 57.356 56.287 -0.178 0.000 0.945 47 K CB -0.602 31.708 32.500 -0.316 0.000 0.732 47 K HN 0.436 nan 8.250 nan 0.000 0.451 48 H N 0.187 119.278 119.070 0.036 0.000 2.539 48 H HA 0.193 4.748 4.556 -0.001 0.000 0.267 48 H C 0.037 175.372 175.328 0.012 0.000 0.982 48 H CA -0.314 55.747 56.048 0.021 0.000 1.146 48 H CB 0.014 29.791 29.762 0.025 0.000 1.382 48 H HN -0.093 nan 8.280 nan 0.000 0.577 49 L N 1.966 123.235 121.223 0.078 0.000 2.385 49 L HA 0.098 4.437 4.340 -0.001 0.000 0.285 49 L C 0.607 177.477 176.870 0.000 0.000 1.125 49 L CA -0.185 54.669 54.840 0.024 0.000 0.890 49 L CB 0.556 42.594 42.059 -0.035 0.000 1.251 49 L HN 0.173 nan 8.230 nan 0.000 0.445 50 K N 1.152 121.564 120.400 0.020 0.000 2.404 50 K HA 0.144 4.463 4.320 -0.001 0.000 0.194 50 K C 0.505 177.107 176.600 0.003 0.000 1.023 50 K CA 0.120 56.415 56.287 0.013 0.000 1.094 50 K CB 0.542 33.060 32.500 0.029 0.000 0.841 50 K HN 0.630 nan 8.250 nan 0.000 0.523 51 S N -1.270 114.429 115.700 -0.002 0.000 2.565 51 S HA 0.204 4.674 4.470 -0.001 0.000 0.269 51 S C 0.685 175.279 174.600 -0.011 0.000 1.153 51 S CA -0.807 57.389 58.200 -0.006 0.000 0.835 51 S CB 2.125 65.322 63.200 -0.006 0.000 1.122 51 S HN 0.073 nan 8.310 nan 0.000 0.462 52 E N 0.617 120.809 120.200 -0.013 0.000 2.118 52 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 52 E C 0.755 177.340 176.600 -0.026 0.000 0.992 52 E CA 1.975 58.363 56.400 -0.019 0.000 0.804 52 E CB -0.152 29.534 29.700 -0.024 0.000 0.741 52 E HN 0.684 nan 8.360 nan 0.000 0.458 53 D N 0.326 120.713 120.400 -0.022 0.000 2.144 53 D HA -0.148 4.491 4.640 -0.001 0.000 0.200 53 D C 1.702 177.989 176.300 -0.022 0.000 0.978 53 D CA 0.917 54.903 54.000 -0.023 0.000 0.833 53 D CB -0.104 40.685 40.800 -0.018 0.000 0.961 53 D HN 0.373 nan 8.370 nan 0.000 0.470 54 E N 0.165 120.355 120.200 -0.017 0.000 2.077 54 E HA -0.111 4.238 4.350 -0.001 0.000 0.193 54 E C 2.236 178.817 176.600 -0.032 0.000 0.989 54 E CA 0.708 57.099 56.400 -0.014 0.000 0.800 54 E CB -0.067 29.633 29.700 -0.001 0.000 0.746 54 E HN 0.274 nan 8.360 nan 0.000 0.452 55 M N 0.525 120.099 119.600 -0.043 0.000 2.159 55 M HA -0.164 4.315 4.480 -0.001 0.000 0.263 55 M C 2.084 178.337 176.300 -0.079 0.000 1.063 55 M CA 1.401 56.656 55.300 -0.075 0.000 1.110 55 M CB -0.104 32.470 32.600 -0.044 0.000 1.374 55 M HN -0.066 nan 8.290 nan 0.000 0.411 56 K N 0.103 120.468 120.400 -0.057 0.000 2.211 56 K HA -0.038 4.281 4.320 -0.001 0.000 0.203 56 K C 1.882 178.455 176.600 -0.046 0.000 1.050 56 K CA 1.260 57.513 56.287 -0.056 0.000 0.945 56 K CB -0.111 32.360 32.500 -0.048 0.000 0.732 56 K HN 0.288 nan 8.250 nan 0.000 0.451 57 A N 0.816 123.614 122.820 -0.036 0.000 2.132 57 A HA 0.010 4.329 4.320 -0.001 0.000 0.213 57 A C 1.075 178.648 177.584 -0.017 0.000 1.154 57 A CA 0.069 52.093 52.037 -0.023 0.000 0.753 57 A CB 0.117 19.108 19.000 -0.013 0.000 0.826 57 A HN 0.145 nan 8.150 nan 0.000 0.469 58 S N 0.345 116.026 115.700 -0.032 0.000 2.481 58 S HA 0.090 4.559 4.470 -0.001 0.000 0.282 58 S C 0.898 175.496 174.600 -0.004 0.000 1.243 58 S CA -0.160 58.029 58.200 -0.018 0.000 1.078 58 S CB 0.214 63.371 63.200 -0.072 0.000 0.916 58 S HN 0.537 nan 8.310 nan 0.000 0.495 59 E N 3.296 123.516 120.200 0.032 0.000 2.051 59 E HA -0.161 4.188 4.350 -0.001 0.000 0.192 59 E C 1.050 177.701 176.600 0.086 0.000 0.991 59 E CA 1.573 58.001 56.400 0.048 0.000 0.799 59 E CB -0.002 29.731 29.700 0.056 0.000 0.748 59 E HN 0.712 nan 8.360 nan 0.000 0.449 60 D N 0.679 121.166 120.400 0.145 0.000 2.144 60 D HA -0.158 4.481 4.640 -0.001 0.000 0.199 60 D C 1.971 178.460 176.300 0.316 0.000 0.984 60 D CA 0.567 54.725 54.000 0.264 0.000 0.834 60 D CB -0.201 40.816 40.800 0.361 0.000 0.955 60 D HN 0.123 nan 8.370 nan 0.000 0.465 61 L N 0.587 121.831 121.223 0.036 0.000 2.056 61 L HA -0.167 4.172 4.340 -0.001 0.000 0.207 61 L C 2.230 179.081 176.870 -0.032 0.000 1.078 61 L CA 1.461 56.129 54.840 -0.286 0.000 0.749 61 L CB -0.061 41.640 42.059 -0.598 0.000 0.901 61 L HN -0.095 nan 8.230 nan 0.000 0.433 62 K N -0.143 120.249 120.400 -0.013 0.000 2.097 62 K HA -0.196 4.124 4.320 -0.001 0.000 0.205 62 K C 2.092 178.722 176.600 0.050 0.000 1.050 62 K CA 1.372 57.659 56.287 0.000 0.000 0.938 62 K CB 0.043 32.538 32.500 -0.009 0.000 0.718 62 K HN 0.278 nan 8.250 nan 0.000 0.442 63 K N -0.689 119.770 120.400 0.098 0.000 2.057 63 K HA -0.197 4.122 4.320 -0.001 0.000 0.207 63 K C 2.181 178.881 176.600 0.166 0.000 1.049 63 K CA 1.654 58.013 56.287 0.120 0.000 0.931 63 K CB -0.291 32.290 32.500 0.135 0.000 0.714 63 K HN 0.271 nan 8.250 nan 0.000 0.440 64 H N 0.262 119.428 119.070 0.160 0.000 2.389 64 H HA -0.032 4.523 4.556 -0.001 0.000 0.299 64 H C 1.991 177.398 175.328 0.132 0.000 1.081 64 H CA 1.797 57.965 56.048 0.199 0.000 1.345 64 H CB -0.417 29.559 29.762 0.358 0.000 1.393 64 H HN 0.242 nan 8.280 nan 0.000 0.520 65 G N 0.234 109.046 108.800 0.019 0.000 2.418 65 G HA2 -0.357 3.603 3.960 -0.001 0.000 0.217 65 G HA3 -0.357 3.603 3.960 -0.001 0.000 0.217 65 G C 1.766 176.634 174.900 -0.054 0.000 1.158 65 G CA 0.729 45.792 45.100 -0.062 0.000 0.771 65 G HN 0.522 nan 8.290 nan 0.000 0.545 66 N N 0.179 118.870 118.700 -0.016 0.000 2.084 66 N HA -0.135 4.604 4.740 -0.001 0.000 0.190 66 N C 2.171 177.677 175.510 -0.006 0.000 1.030 66 N CA 1.858 54.908 53.050 0.001 0.000 0.849 66 N CB -0.237 38.263 38.487 0.021 0.000 1.012 66 N HN 0.224 nan 8.380 nan 0.000 0.423 67 T N 0.919 115.458 114.554 -0.024 0.000 2.684 67 T HA -0.085 4.264 4.350 -0.001 0.000 0.267 67 T C 2.078 176.749 174.700 -0.048 0.000 1.036 67 T CA 1.190 63.278 62.100 -0.020 0.000 1.148 67 T CB -0.315 68.556 68.868 0.005 0.000 0.863 67 T HN 0.033 nan 8.240 nan 0.000 0.436 68 V N 1.484 121.312 119.914 -0.142 0.000 2.255 68 V HA -0.128 3.992 4.120 -0.001 0.000 0.247 68 V C 2.475 178.561 176.094 -0.014 0.000 1.051 68 V CA 1.637 63.880 62.300 -0.096 0.000 1.018 68 V CB -0.599 31.144 31.823 -0.134 0.000 0.641 68 V HN 0.447 nan 8.190 nan 0.000 0.445 69 L N -0.751 120.486 121.223 0.023 0.000 2.240 69 L HA -0.097 4.242 4.340 -0.001 0.000 0.211 69 L C 2.566 179.532 176.870 0.161 0.000 1.106 69 L CA 1.344 56.265 54.840 0.136 0.000 0.793 69 L CB -0.907 41.237 42.059 0.142 0.000 0.927 69 L HN 0.367 nan 8.230 nan 0.000 0.446 70 T N 0.306 114.910 114.554 0.084 0.000 2.684 70 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 70 T C 2.042 176.772 174.700 0.050 0.000 1.036 70 T CA 1.528 63.675 62.100 0.079 0.000 1.148 70 T CB -0.129 68.768 68.868 0.049 0.000 0.863 70 T HN 0.453 nan 8.240 nan 0.000 0.436 71 A N 1.073 123.905 122.820 0.021 0.000 1.898 71 A HA 0.038 4.357 4.320 -0.001 0.000 0.216 71 A C 2.230 179.766 177.584 -0.079 0.000 1.181 71 A CA 1.169 53.201 52.037 -0.009 0.000 0.620 71 A CB -0.765 18.240 19.000 0.008 0.000 0.819 71 A HN 0.408 nan 8.150 nan 0.000 0.442 72 L N 0.280 121.427 121.223 -0.126 0.000 2.083 72 L HA -0.010 4.330 4.340 -0.001 0.000 0.209 72 L C 2.357 178.994 176.870 -0.389 0.000 1.083 72 L CA 2.261 56.909 54.840 -0.321 0.000 0.752 72 L CB -1.079 40.766 42.059 -0.357 0.000 0.899 72 L HN 0.298 nan 8.230 nan 0.000 0.433 73 G N -0.920 107.748 108.800 -0.221 0.000 2.440 73 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.218 73 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.218 73 G C 1.532 176.316 174.900 -0.193 0.000 1.154 73 G CA 0.657 45.606 45.100 -0.251 0.000 0.767 73 G HN 0.602 nan 8.290 nan 0.000 0.552 74 G N 1.007 109.750 108.800 -0.095 0.000 2.446 74 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.217 74 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.217 74 G C 1.787 176.629 174.900 -0.097 0.000 1.168 74 G CA 0.914 45.973 45.100 -0.069 0.000 0.771 74 G HN 0.456 nan 8.290 nan 0.000 0.551 75 I N 0.331 120.824 120.570 -0.129 0.000 2.179 75 I HA -0.122 4.047 4.170 -0.001 0.000 0.242 75 I C 2.716 178.760 176.117 -0.123 0.000 1.088 75 I CA 0.713 61.949 61.300 -0.107 0.000 1.357 75 I CB -0.243 37.665 38.000 -0.153 0.000 1.051 75 I HN 0.115 nan 8.210 nan 0.000 0.409 76 L N 0.419 121.487 121.223 -0.259 0.000 2.083 76 L HA -0.209 4.130 4.340 -0.001 0.000 0.209 76 L C 2.391 179.120 176.870 -0.235 0.000 1.083 76 L CA 1.435 56.144 54.840 -0.218 0.000 0.752 76 L CB -0.573 41.231 42.059 -0.424 0.000 0.899 76 L HN 0.168 nan 8.230 nan 0.000 0.433 77 K N -0.152 120.121 120.400 -0.211 0.000 2.360 77 K HA -0.110 4.210 4.320 -0.001 0.000 0.201 77 K C 1.700 178.174 176.600 -0.209 0.000 1.046 77 K CA 0.688 56.875 56.287 -0.167 0.000 0.945 77 K CB 0.079 32.523 32.500 -0.093 0.000 0.750 77 K HN 0.133 nan 8.250 nan 0.000 0.464 78 K N 1.015 121.291 120.400 -0.207 0.000 2.487 78 K HA 0.051 4.370 4.320 -0.001 0.000 0.192 78 K C 0.340 176.701 176.600 -0.397 0.000 1.027 78 K CA 0.310 56.480 56.287 -0.195 0.000 1.054 78 K CB 0.179 32.642 32.500 -0.061 0.000 0.824 78 K HN 0.144 nan 8.250 nan 0.000 0.510 79 K N -1.243 118.696 120.400 -0.770 0.000 1.779 79 K HA -0.259 4.061 4.320 -0.001 0.000 0.128 79 K C 1.303 177.292 176.600 -1.018 0.000 1.288 79 K CA 1.402 56.611 56.287 -1.797 0.000 0.398 79 K CB -1.700 29.771 32.500 -1.714 0.000 0.609 79 K HN 0.366 nan 8.250 nan 0.000 0.874 80 G N 0.961 109.328 108.800 -0.723 0.000 2.740 80 G HA2 -0.116 3.843 3.960 -0.001 0.000 0.208 80 G HA3 -0.116 3.843 3.960 -0.001 0.000 0.208 80 G C -0.039 174.328 174.900 -0.888 0.000 1.148 80 G CA 1.126 45.904 45.100 -0.537 0.000 0.795 80 G HN 0.486 nan 8.290 nan 0.000 0.526 81 H N -1.378 117.437 119.070 -0.425 0.000 2.695 81 H HA 0.208 4.763 4.556 -0.001 0.000 0.222 81 H C 0.219 175.452 175.328 -0.159 0.000 1.412 81 H CA -0.623 55.262 56.048 -0.272 0.000 1.347 81 H CB -0.038 29.614 29.762 -0.183 0.000 1.858 81 H HN 0.603 nan 8.280 nan 0.000 0.519 82 H N -1.259 117.810 119.070 -0.002 0.000 2.567 82 H HA 0.230 4.785 4.556 -0.001 0.000 0.267 82 H C 0.409 175.742 175.328 0.009 0.000 1.148 82 H CA -0.240 55.805 56.048 -0.006 0.000 1.031 82 H CB 0.677 30.428 29.762 -0.018 0.000 1.691 82 H HN 0.142 nan 8.280 nan 0.000 0.588 83 E N 2.227 122.547 120.200 0.200 0.000 2.118 83 E HA -0.105 4.244 4.350 -0.001 0.000 0.195 83 E C 2.377 179.034 176.600 0.095 0.000 0.992 83 E CA 1.540 58.028 56.400 0.146 0.000 0.804 83 E CB -0.188 29.564 29.700 0.088 0.000 0.741 83 E HN 0.658 nan 8.360 nan 0.000 0.458 84 A N 0.644 123.510 122.820 0.077 0.000 1.902 84 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 84 A C 2.011 179.624 177.584 0.049 0.000 1.181 84 A CA 1.805 53.873 52.037 0.051 0.000 0.623 84 A CB -0.413 18.610 19.000 0.038 0.000 0.818 84 A HN 0.140 nan 8.150 nan 0.000 0.443 85 E N -0.452 119.782 120.200 0.056 0.000 2.076 85 E HA -0.008 4.342 4.350 -0.001 0.000 0.190 85 E C 1.927 178.545 176.600 0.030 0.000 0.979 85 E CA 0.717 57.141 56.400 0.039 0.000 0.807 85 E CB -0.287 29.433 29.700 0.032 0.000 0.761 85 E HN 0.575 nan 8.360 nan 0.000 0.454 86 L N 0.388 121.624 121.223 0.022 0.000 2.109 86 L HA -0.153 4.186 4.340 -0.001 0.000 0.207 86 L C 1.924 178.796 176.870 0.003 0.000 1.086 86 L CA 1.216 56.044 54.840 -0.020 0.000 0.760 86 L CB -0.284 41.720 42.059 -0.092 0.000 0.910 86 L HN 0.194 nan 8.230 nan 0.000 0.437 87 T N 0.802 115.373 114.554 0.028 0.000 2.607 87 T HA -0.135 4.215 4.350 -0.001 0.000 0.267 87 T C -0.658 174.070 174.700 0.045 0.000 1.049 87 T CA 1.932 64.052 62.100 0.034 0.000 1.162 87 T CB -1.369 67.521 68.868 0.037 0.000 0.863 87 T HN 0.343 nan 8.240 nan 0.000 0.424 88 P HA -0.017 nan 4.420 nan 0.000 0.218 88 P C 1.687 179.048 177.300 0.102 0.000 1.148 88 P CA 0.760 63.899 63.100 0.064 0.000 0.822 88 P CB -0.186 31.550 31.700 0.060 0.000 0.784 89 L N -0.115 121.166 121.223 0.098 0.000 2.056 89 L HA -0.025 4.314 4.340 -0.001 0.000 0.207 89 L C 2.501 179.474 176.870 0.172 0.000 1.078 89 L CA 1.903 56.823 54.840 0.133 0.000 0.749 89 L CB -1.415 40.668 42.059 0.039 0.000 0.901 89 L HN -0.110 nan 8.230 nan 0.000 0.433 90 A N -1.185 121.693 122.820 0.096 0.000 1.933 90 A HA -0.263 4.056 4.320 -0.001 0.000 0.218 90 A C 2.167 179.884 177.584 0.221 0.000 1.175 90 A CA 1.837 53.985 52.037 0.185 0.000 0.628 90 A CB -0.552 18.495 19.000 0.077 0.000 0.814 90 A HN 0.638 nan 8.150 nan 0.000 0.444 91 Q N 0.063 119.932 119.800 0.115 0.000 2.050 91 Q HA -0.169 4.170 4.340 -0.001 0.000 0.202 91 Q C 2.539 178.517 176.000 -0.036 0.000 0.980 91 Q CA 2.170 57.991 55.803 0.030 0.000 0.840 91 Q CB -0.322 28.427 28.738 0.019 0.000 0.898 91 Q HN 0.860 nan 8.270 nan 0.000 0.424 92 S N -0.176 115.541 115.700 0.028 0.000 2.383 92 S HA -0.166 4.304 4.470 -0.001 0.000 0.227 92 S C 1.570 176.004 174.600 -0.275 0.000 1.026 92 S CA 1.210 59.328 58.200 -0.137 0.000 0.981 92 S CB -0.410 62.785 63.200 -0.009 0.000 0.818 92 S HN 0.396 nan 8.310 nan 0.000 0.472 93 H N 1.790 120.856 119.070 -0.006 0.000 2.462 93 H HA 0.401 4.956 4.556 -0.001 0.000 0.292 93 H C 2.415 177.513 175.328 -0.382 0.000 1.049 93 H CA 1.057 57.131 56.048 0.042 0.000 1.334 93 H CB -0.519 29.406 29.762 0.272 0.000 1.404 93 H HN 0.581 nan 8.280 nan 0.000 0.544 94 A N -0.362 122.177 122.820 -0.468 0.000 1.872 94 A HA -0.119 4.201 4.320 -0.001 0.000 0.214 94 A C 2.296 179.165 177.584 -1.191 0.000 1.187 94 A CA 1.983 53.199 52.037 -1.368 0.000 0.614 94 A CB -0.624 17.918 19.000 -0.763 0.000 0.826 94 A HN 0.392 nan 8.150 nan 0.000 0.442 95 T N -1.095 113.098 114.554 -0.602 0.000 2.866 95 T HA 0.019 4.368 4.350 -0.001 0.000 0.250 95 T C 2.043 176.521 174.700 -0.370 0.000 1.033 95 T CA 1.462 63.319 62.100 -0.406 0.000 1.145 95 T CB -0.021 68.688 68.868 -0.265 0.000 0.866 95 T HN 0.510 nan 8.240 nan 0.000 0.434 96 K N -0.110 120.016 120.400 -0.458 0.000 2.078 96 K HA -0.016 4.303 4.320 -0.001 0.000 0.203 96 K C 2.235 178.570 176.600 -0.442 0.000 1.043 96 K CA 0.709 56.710 56.287 -0.478 0.000 0.960 96 K CB 0.055 32.169 32.500 -0.643 0.000 0.761 96 K HN 0.301 nan 8.250 nan 0.000 0.448 97 H N 0.892 119.780 119.070 -0.302 0.000 2.470 97 H HA 0.117 4.672 4.556 -0.001 0.000 0.289 97 H C -0.009 175.183 175.328 -0.228 0.000 1.033 97 H CA 0.805 56.672 56.048 -0.302 0.000 1.331 97 H CB 0.070 29.567 29.762 -0.442 0.000 1.414 97 H HN 0.125 nan 8.280 nan 0.000 0.545 98 K N 0.694 120.969 120.400 -0.209 0.000 3.619 98 K HA -0.116 4.204 4.320 -0.001 0.000 0.275 98 K C -0.963 175.677 176.600 0.067 0.000 0.993 98 K CA 0.052 56.241 56.287 -0.163 0.000 0.787 98 K CB -1.162 31.323 32.500 -0.025 0.000 1.431 98 K HN 0.151 nan 8.250 nan 0.000 0.451 99 I N 2.052 122.684 120.570 0.103 0.000 2.297 99 I HA 0.202 4.371 4.170 -0.001 0.000 0.291 99 I C -1.456 174.849 176.117 0.314 0.000 1.033 99 I CA -2.661 58.785 61.300 0.243 0.000 1.253 99 I CB 0.056 38.303 38.000 0.412 0.000 1.396 99 I HN 0.064 nan 8.210 nan 0.000 0.476 100 P HA 0.121 nan 4.420 nan 0.000 0.274 100 P C 1.152 178.503 177.300 0.085 0.000 1.237 100 P CA -0.260 62.839 63.100 -0.001 0.000 0.793 100 P CB 1.507 33.021 31.700 -0.310 0.000 0.977 101 V N 1.981 121.954 119.914 0.097 0.000 2.469 101 V HA -0.278 3.841 4.120 -0.001 0.000 0.251 101 V C 2.458 178.511 176.094 -0.069 0.000 1.064 101 V CA 2.453 64.773 62.300 0.033 0.000 1.066 101 V CB -1.456 30.364 31.823 -0.005 0.000 0.667 101 V HN 0.692 nan 8.190 nan 0.000 0.461 102 K N -0.700 119.600 120.400 -0.167 0.000 2.152 102 K HA -0.215 4.104 4.320 -0.001 0.000 0.206 102 K C 2.076 178.358 176.600 -0.531 0.000 1.048 102 K CA 1.919 57.989 56.287 -0.360 0.000 0.933 102 K CB -0.532 31.751 32.500 -0.362 0.000 0.721 102 K HN 0.398 nan 8.250 nan 0.000 0.447 103 Y N 1.571 121.642 120.300 -0.382 0.000 2.337 103 Y HA 0.085 4.635 4.550 -0.001 0.000 0.293 103 Y C 2.118 178.026 175.900 0.014 0.000 1.123 103 Y CA -0.127 57.878 58.100 -0.158 0.000 1.201 103 Y CB -0.519 38.019 38.460 0.131 0.000 1.011 103 Y HN -0.048 nan 8.280 nan 0.000 0.545 104 L N -0.340 120.994 121.223 0.186 0.000 2.093 104 L HA -0.188 4.151 4.340 -0.001 0.000 0.208 104 L C 2.117 179.066 176.870 0.133 0.000 1.085 104 L CA 1.376 56.328 54.840 0.187 0.000 0.755 104 L CB -0.500 41.631 42.059 0.120 0.000 0.904 104 L HN 0.179 nan 8.230 nan 0.000 0.435 105 E N -0.154 120.055 120.200 0.016 0.000 2.077 105 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 105 E C 2.150 178.826 176.600 0.127 0.000 0.989 105 E CA 1.165 57.580 56.400 0.024 0.000 0.800 105 E CB -0.118 29.543 29.700 -0.065 0.000 0.746 105 E HN 0.301 nan 8.360 nan 0.000 0.452 106 F N 0.704 120.649 119.950 -0.008 0.000 2.134 106 F HA -0.117 4.409 4.527 -0.001 0.000 0.299 106 F C 2.262 178.062 175.800 0.000 0.000 1.097 106 F CA 0.544 58.456 58.000 -0.146 0.000 1.264 106 F CB -0.687 38.068 39.000 -0.409 0.000 1.001 106 F HN 0.028 nan 8.300 nan 0.000 0.479 107 I N -1.030 119.690 120.570 0.249 0.000 2.439 107 I HA -0.247 3.922 4.170 -0.001 0.000 0.251 107 I C 2.273 178.481 176.117 0.151 0.000 1.139 107 I CA 0.814 62.223 61.300 0.180 0.000 1.438 107 I CB -0.189 37.924 38.000 0.188 0.000 1.085 107 I HN -0.009 nan 8.210 nan 0.000 0.427 108 S N 0.686 116.486 115.700 0.166 0.000 2.359 108 S HA -0.239 4.230 4.470 -0.001 0.000 0.224 108 S C 1.685 176.373 174.600 0.147 0.000 1.035 108 S CA 1.652 59.940 58.200 0.146 0.000 1.018 108 S CB -0.285 63.007 63.200 0.153 0.000 0.876 108 S HN 0.508 nan 8.310 nan 0.000 0.448 109 E N 1.355 121.653 120.200 0.164 0.000 2.085 109 E HA -0.136 4.214 4.350 -0.001 0.000 0.194 109 E C 2.322 179.003 176.600 0.136 0.000 0.994 109 E CA 1.168 57.665 56.400 0.162 0.000 0.801 109 E CB -0.293 29.526 29.700 0.199 0.000 0.743 109 E HN 0.518 nan 8.360 nan 0.000 0.453 110 A N 0.870 123.764 122.820 0.124 0.000 1.933 110 A HA -0.172 4.147 4.320 -0.001 0.000 0.218 110 A C 2.190 179.808 177.584 0.057 0.000 1.175 110 A CA 1.105 53.186 52.037 0.074 0.000 0.628 110 A CB -0.581 18.447 19.000 0.046 0.000 0.814 110 A HN 0.153 nan 8.150 nan 0.000 0.444 111 I N -0.314 120.304 120.570 0.081 0.000 2.163 111 I HA -0.284 3.885 4.170 -0.001 0.000 0.243 111 I C 2.315 178.474 176.117 0.070 0.000 1.085 111 I CA 1.478 62.829 61.300 0.085 0.000 1.347 111 I CB -0.341 37.741 38.000 0.135 0.000 1.044 111 I HN 0.313 nan 8.210 nan 0.000 0.408 112 I N 0.227 120.870 120.570 0.121 0.000 2.163 112 I HA -0.342 3.827 4.170 -0.001 0.000 0.243 112 I C 2.617 178.814 176.117 0.133 0.000 1.085 112 I CA 1.562 62.971 61.300 0.182 0.000 1.347 112 I CB -0.480 37.675 38.000 0.259 0.000 1.044 112 I HN 0.294 nan 8.210 nan 0.000 0.408 113 Q N 0.047 119.906 119.800 0.100 0.000 2.096 113 Q HA -0.183 4.156 4.340 -0.001 0.000 0.204 113 Q C 2.402 178.403 176.000 0.001 0.000 0.982 113 Q CA 1.609 57.450 55.803 0.063 0.000 0.850 113 Q CB -0.183 28.581 28.738 0.044 0.000 0.901 113 Q HN 0.398 nan 8.270 nan 0.000 0.422 114 V N 0.869 120.764 119.914 -0.031 0.000 2.358 114 V HA -0.237 3.883 4.120 -0.001 0.000 0.246 114 V C 2.128 178.144 176.094 -0.131 0.000 1.047 114 V CA 1.408 63.656 62.300 -0.087 0.000 1.035 114 V CB -0.457 31.323 31.823 -0.072 0.000 0.658 114 V HN 0.332 nan 8.190 nan 0.000 0.452 115 L N -0.315 120.807 121.223 -0.167 0.000 2.017 115 L HA -0.234 4.106 4.340 -0.001 0.000 0.208 115 L C 2.654 179.348 176.870 -0.295 0.000 1.073 115 L CA 1.868 56.495 54.840 -0.355 0.000 0.745 115 L CB -0.645 40.833 42.059 -0.968 0.000 0.894 115 L HN 0.349 nan 8.230 nan 0.000 0.432 116 Q N -0.185 119.567 119.800 -0.081 0.000 2.084 116 Q HA -0.206 4.133 4.340 -0.001 0.000 0.202 116 Q C 2.379 178.409 176.000 0.049 0.000 0.978 116 Q CA 2.270 58.200 55.803 0.211 0.000 0.844 116 Q CB -0.292 28.617 28.738 0.284 0.000 0.898 116 Q HN 0.352 nan 8.270 nan 0.000 0.426 117 S N -0.636 115.038 115.700 -0.043 0.000 2.355 117 S HA -0.119 4.351 4.470 -0.001 0.000 0.222 117 S C 1.684 176.175 174.600 -0.183 0.000 1.031 117 S CA 1.407 59.551 58.200 -0.092 0.000 0.993 117 S CB -0.123 63.012 63.200 -0.108 0.000 0.859 117 S HN 0.466 nan 8.310 nan 0.000 0.453 118 K N -0.515 119.681 120.400 -0.340 0.000 2.228 118 K HA 0.060 4.379 4.320 -0.001 0.000 0.202 118 K C 0.231 176.376 176.600 -0.759 0.000 1.051 118 K CA 0.811 56.721 56.287 -0.628 0.000 0.960 118 K CB 0.019 31.963 32.500 -0.927 0.000 0.743 118 K HN 0.519 nan 8.250 nan 0.000 0.458 119 H N -0.709 118.348 119.070 -0.022 0.000 2.825 119 H HA 0.143 4.698 4.556 -0.001 0.000 0.226 119 H C -2.194 173.193 175.328 0.098 0.000 1.414 119 H CA -1.553 54.505 56.048 0.017 0.000 1.198 119 H CB 0.577 30.334 29.762 -0.008 0.000 2.013 119 H HN 0.039 nan 8.280 nan 0.000 0.530 120 P HA -0.170 nan 4.420 nan 0.000 0.216 120 P C 1.866 179.265 177.300 0.165 0.000 1.153 120 P CA 1.660 64.864 63.100 0.173 0.000 0.858 120 P CB -0.071 31.684 31.700 0.092 0.000 0.789 121 G N 0.107 108.983 108.800 0.127 0.000 2.450 121 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.220 121 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.220 121 G C 1.032 176.002 174.900 0.117 0.000 1.130 121 G CA 0.854 46.014 45.100 0.099 0.000 0.760 121 G HN 0.231 nan 8.290 nan 0.000 0.557 122 D N -1.078 119.421 120.400 0.165 0.000 2.363 122 D HA 0.136 4.775 4.640 -0.001 0.000 0.214 122 D C -0.414 176.050 176.300 0.273 0.000 1.093 122 D CA -0.252 53.845 54.000 0.163 0.000 0.837 122 D CB 0.431 41.296 40.800 0.108 0.000 0.948 122 D HN 0.231 nan 8.370 nan 0.000 0.507 123 F N 1.326 121.316 119.950 0.068 0.000 2.564 123 F HA 0.445 4.971 4.527 -0.001 0.000 0.329 123 F C 0.727 176.555 175.800 0.046 0.000 1.458 123 F CA -0.998 57.042 58.000 0.066 0.000 1.117 123 F CB 0.350 39.407 39.000 0.095 0.000 1.383 123 F HN -0.208 nan 8.300 nan 0.000 0.571 124 G N 0.703 109.483 108.800 -0.034 0.000 2.508 124 G HA2 0.387 4.346 3.960 -0.001 0.000 0.278 124 G HA3 0.387 4.346 3.960 -0.001 0.000 0.278 124 G C 1.089 175.869 174.900 -0.200 0.000 1.389 124 G CA -0.018 45.028 45.100 -0.090 0.000 1.050 124 G HN 0.530 nan 8.290 nan 0.000 0.522 125 A N -0.441 122.299 122.820 -0.132 0.000 1.873 125 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 125 A C 2.034 179.529 177.584 -0.149 0.000 1.193 125 A CA 2.503 54.456 52.037 -0.139 0.000 0.629 125 A CB -0.680 18.271 19.000 -0.082 0.000 0.826 125 A HN 0.516 nan 8.150 nan 0.000 0.447 126 D N -0.250 120.088 120.400 -0.103 0.000 2.117 126 D HA 0.003 4.642 4.640 -0.001 0.000 0.198 126 D C 2.245 178.484 176.300 -0.102 0.000 0.982 126 D CA 1.545 55.493 54.000 -0.085 0.000 0.828 126 D CB -0.541 40.230 40.800 -0.047 0.000 0.967 126 D HN 0.432 nan 8.370 nan 0.000 0.464 127 A N 0.693 123.450 122.820 -0.105 0.000 1.933 127 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 127 A C 2.119 179.588 177.584 -0.192 0.000 1.175 127 A CA 1.425 53.430 52.037 -0.054 0.000 0.628 127 A CB -0.606 18.441 19.000 0.078 0.000 0.814 127 A HN 0.180 nan 8.150 nan 0.000 0.444 128 Q N -0.786 118.671 119.800 -0.571 0.000 2.061 128 Q HA -0.169 4.171 4.340 -0.001 0.000 0.204 128 Q C 2.185 178.049 176.000 -0.226 0.000 0.984 128 Q CA 1.621 57.015 55.803 -0.682 0.000 0.846 128 Q CB -0.468 27.878 28.738 -0.652 0.000 0.902 128 Q HN 0.658 nan 8.270 nan 0.000 0.421 129 G N 0.229 108.927 108.800 -0.170 0.000 2.421 129 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.216 129 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.216 129 G C 1.442 176.289 174.900 -0.087 0.000 1.171 129 G CA 1.040 46.079 45.100 -0.103 0.000 0.775 129 G HN 0.482 nan 8.290 nan 0.000 0.543 130 A N 0.185 122.951 122.820 -0.090 0.000 1.902 130 A HA 0.012 4.331 4.320 -0.001 0.000 0.217 130 A C 2.330 179.864 177.584 -0.084 0.000 1.181 130 A CA 2.275 54.244 52.037 -0.113 0.000 0.623 130 A CB -0.373 18.573 19.000 -0.089 0.000 0.818 130 A HN 0.401 nan 8.150 nan 0.000 0.443 131 M N -0.196 119.426 119.600 0.037 0.000 2.117 131 M HA -0.074 4.405 4.480 -0.001 0.000 0.262 131 M C 2.252 178.597 176.300 0.076 0.000 1.065 131 M CA 2.141 57.516 55.300 0.125 0.000 1.114 131 M CB -0.647 32.173 32.600 0.368 0.000 1.361 131 M HN 0.359 nan 8.290 nan 0.000 0.408 132 S N -0.089 115.646 115.700 0.059 0.000 2.359 132 S HA -0.202 4.267 4.470 -0.001 0.000 0.224 132 S C 1.965 176.565 174.600 0.000 0.000 1.035 132 S CA 1.764 59.990 58.200 0.043 0.000 1.018 132 S CB -0.250 62.964 63.200 0.023 0.000 0.876 132 S HN 0.604 nan 8.310 nan 0.000 0.448 133 K N 0.675 121.041 120.400 -0.058 0.000 2.063 133 K HA -0.052 4.268 4.320 -0.001 0.000 0.208 133 K C 2.407 178.939 176.600 -0.112 0.000 1.048 133 K CA 1.185 57.412 56.287 -0.099 0.000 0.928 133 K CB -0.403 31.991 32.500 -0.176 0.000 0.713 133 K HN 0.450 nan 8.250 nan 0.000 0.442 134 A N 1.505 124.232 122.820 -0.155 0.000 1.877 134 A HA -0.138 4.182 4.320 -0.001 0.000 0.216 134 A C 2.124 179.744 177.584 0.060 0.000 1.186 134 A CA 1.277 53.245 52.037 -0.115 0.000 0.620 134 A CB -0.626 18.305 19.000 -0.114 0.000 0.822 134 A HN 0.157 nan 8.150 nan 0.000 0.443 135 L N -0.890 120.367 121.223 0.057 0.000 2.093 135 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 135 L C 2.653 179.626 176.870 0.172 0.000 1.085 135 L CA 1.628 56.543 54.840 0.125 0.000 0.755 135 L CB -0.517 41.601 42.059 0.099 0.000 0.904 135 L HN 0.614 nan 8.230 nan 0.000 0.435 136 E N 0.750 121.004 120.200 0.090 0.000 2.077 136 E HA -0.274 4.075 4.350 -0.001 0.000 0.193 136 E C 2.249 178.884 176.600 0.058 0.000 0.989 136 E CA 1.214 57.649 56.400 0.059 0.000 0.800 136 E CB -0.004 29.709 29.700 0.023 0.000 0.746 136 E HN 0.312 nan 8.360 nan 0.000 0.452 137 L N 0.586 121.858 121.223 0.082 0.000 2.046 137 L HA -0.136 4.203 4.340 -0.001 0.000 0.208 137 L C 2.192 179.152 176.870 0.150 0.000 1.077 137 L CA 1.806 56.717 54.840 0.118 0.000 0.747 137 L CB -0.803 41.358 42.059 0.169 0.000 0.896 137 L HN 0.263 nan 8.230 nan 0.000 0.432 138 F N 0.596 120.562 119.950 0.028 0.000 2.095 138 F HA -0.233 4.294 4.527 -0.001 0.000 0.298 138 F C 2.517 178.254 175.800 -0.106 0.000 1.104 138 F CA 1.932 59.881 58.000 -0.085 0.000 1.232 138 F CB -0.366 38.571 39.000 -0.106 0.000 0.987 138 F HN 0.022 nan 8.300 nan 0.000 0.475 139 R N 0.357 120.729 120.500 -0.213 0.000 2.081 139 R HA -0.152 4.187 4.340 -0.001 0.000 0.235 139 R C 2.075 178.201 176.300 -0.289 0.000 1.131 139 R CA 1.816 57.718 56.100 -0.330 0.000 0.960 139 R CB -0.895 29.350 30.300 -0.091 0.000 0.856 139 R HN 0.488 nan 8.270 nan 0.000 0.436 140 N N 0.358 118.967 118.700 -0.151 0.000 2.120 140 N HA -0.147 4.592 4.740 -0.001 0.000 0.188 140 N C 1.089 176.513 175.510 -0.143 0.000 1.024 140 N CA 1.127 54.108 53.050 -0.115 0.000 0.852 140 N CB -0.053 38.406 38.487 -0.047 0.000 1.003 140 N HN 0.159 nan 8.380 nan 0.000 0.424 141 D N 0.494 120.810 120.400 -0.139 0.000 2.178 141 D HA -0.073 4.566 4.640 -0.001 0.000 0.202 141 D C 1.988 178.134 176.300 -0.256 0.000 0.974 141 D CA 0.770 54.701 54.000 -0.116 0.000 0.841 141 D CB -0.045 40.778 40.800 0.039 0.000 0.953 141 D HN 0.229 nan 8.370 nan 0.000 0.478 142 M N 0.490 119.802 119.600 -0.481 0.000 2.099 142 M HA -0.049 4.430 4.480 -0.001 0.000 0.262 142 M C 2.317 178.206 176.300 -0.685 0.000 1.067 142 M CA 0.823 55.720 55.300 -0.673 0.000 1.124 142 M CB -0.969 31.053 32.600 -0.963 0.000 1.353 142 M HN -0.027 nan 8.290 nan 0.000 0.410 143 A N 0.306 122.829 122.820 -0.494 0.000 1.908 143 A HA -0.057 4.263 4.320 -0.001 0.000 0.218 143 A C 2.418 179.953 177.584 -0.083 0.000 1.181 143 A CA 2.288 54.172 52.037 -0.256 0.000 0.627 143 A CB -0.963 17.946 19.000 -0.151 0.000 0.818 143 A HN 0.493 nan 8.150 nan 0.000 0.445 144 A N -0.559 122.205 122.820 -0.092 0.000 1.902 144 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 144 A C 2.120 179.710 177.584 0.010 0.000 1.181 144 A CA 2.116 54.137 52.037 -0.027 0.000 0.623 144 A CB -0.424 18.558 19.000 -0.030 0.000 0.818 144 A HN 0.508 nan 8.150 nan 0.000 0.443 145 K N -1.654 118.736 120.400 -0.018 0.000 2.057 145 K HA -0.132 4.187 4.320 -0.001 0.000 0.207 145 K C 1.851 178.563 176.600 0.187 0.000 1.049 145 K CA 1.395 57.710 56.287 0.047 0.000 0.931 145 K CB -0.329 32.177 32.500 0.009 0.000 0.714 145 K HN 0.493 nan 8.250 nan 0.000 0.440 146 Y N 1.308 121.633 120.300 0.041 0.000 2.081 146 Y HA -0.273 4.276 4.550 -0.001 0.000 0.280 146 Y C 2.251 178.208 175.900 0.095 0.000 1.163 146 Y CA 1.473 59.647 58.100 0.123 0.000 1.135 146 Y CB -0.830 37.738 38.460 0.179 0.000 0.970 146 Y HN 0.103 nan 8.280 nan 0.000 0.498 147 K N 0.591 121.119 120.400 0.214 0.000 2.032 147 K HA -0.267 4.053 4.320 -0.001 0.000 0.209 147 K C 2.133 178.782 176.600 0.081 0.000 1.048 147 K CA 1.996 58.345 56.287 0.103 0.000 0.927 147 K CB -0.306 32.229 32.500 0.057 0.000 0.712 147 K HN 0.372 nan 8.250 nan 0.000 0.441 148 E N 0.407 120.654 120.200 0.078 0.000 2.118 148 E HA -0.194 4.156 4.350 -0.001 0.000 0.195 148 E C 1.820 178.457 176.600 0.063 0.000 0.992 148 E CA 1.202 57.637 56.400 0.058 0.000 0.804 148 E CB -0.042 29.689 29.700 0.052 0.000 0.741 148 E HN 0.414 nan 8.360 nan 0.000 0.458 149 L N -0.762 120.516 121.223 0.092 0.000 2.492 149 L HA 0.137 4.476 4.340 -0.001 0.000 0.223 149 L C 1.500 178.410 176.870 0.066 0.000 1.132 149 L CA 0.508 55.391 54.840 0.073 0.000 0.850 149 L CB 0.173 42.283 42.059 0.084 0.000 0.966 149 L HN 0.426 nan 8.230 nan 0.000 0.454 150 G N -0.022 108.824 108.800 0.076 0.000 2.132 150 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.234 150 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.234 150 G C -0.003 174.950 174.900 0.088 0.000 0.989 150 G CA -0.261 44.874 45.100 0.058 0.000 0.676 150 G HN 0.184 nan 8.290 nan 0.000 0.522 151 F N 1.597 121.497 119.950 -0.082 0.000 2.405 151 F HA 0.678 5.205 4.527 -0.001 0.000 0.355 151 F C 0.391 176.115 175.800 -0.126 0.000 1.121 151 F CA -1.704 56.201 58.000 -0.158 0.000 1.112 151 F CB 1.503 40.309 39.000 -0.323 0.000 1.126 151 F HN 0.034 nan 8.300 nan 0.000 0.481 152 Q N 5.562 124.986 119.800 -0.626 0.000 2.348 152 Q HA 0.250 4.590 4.340 -0.001 0.000 0.251 152 Q C 0.365 175.710 176.000 -1.092 0.000 1.113 152 Q CA 0.035 55.489 55.803 -0.582 0.000 0.902 152 Q CB 0.577 29.105 28.738 -0.351 0.000 1.333 152 Q HN 0.960 nan 8.270 nan 0.000 0.457 153 G N 0.000 108.359 108.800 -0.736 0.000 5.446 153 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 153 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 153 G CA 0.000 44.803 45.100 -0.494 0.000 0.502 153 G HN 0.000 nan 8.290 nan 0.000 0.925