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 2zh0_1_L DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEX XXXXQVEELE RDGWKVCLGK VGSMDAHKVI DATA SEQUENCE AAIETASKKS GVIQSEGYRE SHALYHATME ALHGVTRGEM LLGSLLRTVG DATA SEQUENCE LRFAVLRGNP YESEAEGDWI AVSLYGTIGA PIKGLEHETF GVGINHI 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.796 174.700 0.159 0.000 1.109 2 T CA 0.000 62.187 62.100 0.146 0.000 1.349 2 T CB 0.000 68.894 68.868 0.043 0.000 0.612 3 L N 1.345 122.567 121.223 -0.002 0.000 2.482 3 L HA 0.282 4.620 4.340 -0.003 0.000 0.273 3 L C 0.373 177.162 176.870 -0.134 0.000 1.228 3 L CA -0.133 54.567 54.840 -0.233 0.000 0.827 3 L CB 0.143 42.064 42.059 -0.229 0.000 1.099 3 L HN 0.680 nan 8.230 nan 0.000 0.494 4 H N 0.290 119.234 119.070 -0.209 0.000 2.541 4 H HA 0.163 4.717 4.556 -0.003 0.000 0.316 4 H C 0.346 175.635 175.328 -0.065 0.000 1.043 4 H CA -0.506 55.486 56.048 -0.094 0.000 1.232 4 H CB 1.188 30.911 29.762 -0.065 0.000 1.406 4 H HN 0.397 nan 8.280 nan 0.000 0.469 5 K N 2.274 122.682 120.400 0.013 0.000 2.063 5 K HA -0.152 4.166 4.320 -0.003 0.000 0.208 5 K C 1.405 178.043 176.600 0.062 0.000 1.048 5 K CA 1.663 57.958 56.287 0.013 0.000 0.928 5 K CB 0.177 32.663 32.500 -0.024 0.000 0.713 5 K HN 0.702 nan 8.250 nan 0.000 0.442 6 E N 0.010 120.296 120.200 0.144 0.000 2.106 6 E HA -0.130 4.218 4.350 -0.003 0.000 0.192 6 E C 0.515 177.193 176.600 0.130 0.000 0.984 6 E CA 0.954 57.429 56.400 0.126 0.000 0.806 6 E CB 0.051 29.842 29.700 0.151 0.000 0.750 6 E HN 0.300 nan 8.360 nan 0.000 0.458 7 R N 1.053 121.665 120.500 0.187 0.000 3.130 7 R HA 0.322 4.660 4.340 -0.003 0.000 0.348 7 R C -0.385 175.995 176.300 0.133 0.000 1.241 7 R CA -0.290 55.979 56.100 0.281 0.000 1.141 7 R CB 0.035 30.631 30.300 0.493 0.000 1.453 7 R HN -0.154 nan 8.270 nan 0.000 0.590 8 R N 1.310 121.806 120.500 -0.008 0.000 2.387 8 R HA 0.086 4.424 4.340 -0.003 0.000 0.321 8 R C 1.295 177.482 176.300 -0.187 0.000 1.174 8 R CA -0.075 55.969 56.100 -0.094 0.000 1.002 8 R CB 0.316 30.567 30.300 -0.083 0.000 1.028 8 R HN 0.401 nan 8.270 nan 0.000 0.482 9 I N 2.143 122.576 120.570 -0.229 0.000 2.248 9 I HA -0.257 3.911 4.170 -0.003 0.000 0.248 9 I C 1.876 177.852 176.117 -0.234 0.000 1.107 9 I CA 1.881 62.959 61.300 -0.368 0.000 1.373 9 I CB 0.012 37.901 38.000 -0.186 0.000 1.055 9 I HN 0.747 nan 8.210 nan 0.000 0.418 10 G N 0.077 108.798 108.800 -0.132 0.000 2.394 10 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.215 10 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.215 10 G C 1.788 176.638 174.900 -0.084 0.000 1.165 10 G CA 0.578 45.633 45.100 -0.075 0.000 0.784 10 G HN 0.345 nan 8.290 nan 0.000 0.535 11 R N -0.139 120.299 120.500 -0.104 0.000 2.073 11 R HA 0.134 4.472 4.340 -0.003 0.000 0.229 11 R C 2.524 178.756 176.300 -0.114 0.000 1.120 11 R CA 0.724 56.767 56.100 -0.094 0.000 0.967 11 R CB -0.314 29.934 30.300 -0.086 0.000 0.862 11 R HN 0.367 nan 8.270 nan 0.000 0.436 12 L N 0.702 121.820 121.223 -0.175 0.000 2.083 12 L HA -0.150 4.188 4.340 -0.003 0.000 0.209 12 L C 2.568 179.329 176.870 -0.182 0.000 1.083 12 L CA 1.584 56.295 54.840 -0.215 0.000 0.752 12 L CB -0.383 41.445 42.059 -0.384 0.000 0.899 12 L HN 0.333 nan 8.230 nan 0.000 0.433 13 S N -1.272 114.328 115.700 -0.167 0.000 2.428 13 S HA -0.068 4.400 4.470 -0.003 0.000 0.230 13 S C 1.827 176.407 174.600 -0.033 0.000 1.014 13 S CA 0.772 58.914 58.200 -0.098 0.000 0.957 13 S CB -0.437 62.720 63.200 -0.071 0.000 0.784 13 S HN 0.165 nan 8.310 nan 0.000 0.499 14 V N 1.861 121.761 119.914 -0.023 0.000 2.346 14 V HA 0.063 4.181 4.120 -0.003 0.000 0.244 14 V C 2.500 178.590 176.094 -0.006 0.000 1.037 14 V CA 1.226 63.541 62.300 0.026 0.000 1.029 14 V CB -0.786 31.059 31.823 0.038 0.000 0.663 14 V HN 0.412 nan 8.190 nan 0.000 0.454 15 L N 0.165 121.363 121.223 -0.041 0.000 2.131 15 L HA -0.155 4.183 4.340 -0.003 0.000 0.210 15 L C 2.310 179.150 176.870 -0.049 0.000 1.092 15 L CA 1.550 56.360 54.840 -0.051 0.000 0.759 15 L CB -0.464 41.559 42.059 -0.059 0.000 0.903 15 L HN 0.458 nan 8.230 nan 0.000 0.435 16 L N -2.376 118.816 121.223 -0.051 0.000 2.610 16 L HA -0.009 4.329 4.340 -0.003 0.000 0.232 16 L C 1.776 178.625 176.870 -0.035 0.000 1.149 16 L CA 1.213 56.026 54.840 -0.046 0.000 0.872 16 L CB -0.116 41.909 42.059 -0.056 0.000 0.992 16 L HN 0.089 nan 8.230 nan 0.000 0.447 17 L N -1.235 119.972 121.223 -0.026 0.000 2.357 17 L HA 0.124 4.462 4.340 -0.003 0.000 0.211 17 L C 2.142 178.997 176.870 -0.026 0.000 1.075 17 L CA 0.344 55.179 54.840 -0.009 0.000 0.830 17 L CB -0.094 41.984 42.059 0.031 0.000 0.996 17 L HN 0.277 nan 8.230 nan 0.000 0.467 18 L N -0.675 120.498 121.223 -0.083 0.000 2.095 18 L HA -0.028 4.310 4.340 -0.003 0.000 0.204 18 L C 0.809 177.633 176.870 -0.078 0.000 1.080 18 L CA 0.535 55.280 54.840 -0.159 0.000 0.759 18 L CB -0.276 41.667 42.059 -0.195 0.000 0.914 18 L HN 0.213 nan 8.230 nan 0.000 0.439 19 N N -0.391 118.278 118.700 -0.052 0.000 2.434 19 N HA 0.161 4.899 4.740 -0.003 0.000 0.266 19 N C -0.517 174.981 175.510 -0.020 0.000 1.223 19 N CA -0.278 52.753 53.050 -0.032 0.000 0.972 19 N CB 0.682 39.151 38.487 -0.030 0.000 1.207 19 N HN 0.110 nan 8.380 nan 0.000 0.525 27 V N 2.028 121.944 119.914 0.004 0.000 2.282 27 V HA -0.312 3.806 4.120 -0.003 0.000 0.249 27 V C 2.327 178.442 176.094 0.035 0.000 1.057 27 V CA 2.676 64.985 62.300 0.015 0.000 1.032 27 V CB -0.604 31.223 31.823 0.006 0.000 0.645 27 V HN 0.709 nan 8.190 nan 0.000 0.447 28 E N 0.616 120.832 120.200 0.028 0.000 2.007 28 E HA -0.177 4.171 4.350 -0.003 0.000 0.194 28 E C 2.550 179.178 176.600 0.047 0.000 0.999 28 E CA 1.858 58.278 56.400 0.033 0.000 0.811 28 E CB -0.671 29.043 29.700 0.022 0.000 0.762 28 E HN 0.726 nan 8.360 nan 0.000 0.450 29 E N 0.714 120.938 120.200 0.041 0.000 2.130 29 E HA -0.175 4.173 4.350 -0.003 0.000 0.196 29 E C 1.965 178.620 176.600 0.092 0.000 0.998 29 E CA 1.602 58.034 56.400 0.052 0.000 0.806 29 E CB -1.039 28.682 29.700 0.036 0.000 0.738 29 E HN 0.253 nan 8.360 nan 0.000 0.459 30 L N -0.147 121.137 121.223 0.101 0.000 2.465 30 L HA -0.010 4.328 4.340 -0.003 0.000 0.224 30 L C 2.444 179.476 176.870 0.270 0.000 1.145 30 L CA 1.061 56.017 54.840 0.193 0.000 0.834 30 L CB 0.109 42.212 42.059 0.072 0.000 0.944 30 L HN 0.377 nan 8.230 nan 0.000 0.451 31 E N -0.445 119.847 120.200 0.154 0.000 2.190 31 E HA -0.080 4.268 4.350 -0.003 0.000 0.191 31 E C 2.125 178.773 176.600 0.080 0.000 0.978 31 E CA 0.156 56.629 56.400 0.123 0.000 0.839 31 E CB 0.232 29.981 29.700 0.082 0.000 0.787 31 E HN 0.392 nan 8.360 nan 0.000 0.473 32 R N 1.134 121.675 120.500 0.069 0.000 2.090 32 R HA 0.010 4.348 4.340 -0.003 0.000 0.228 32 R C 0.000 176.317 176.300 0.028 0.000 1.110 32 R CA 0.735 56.858 56.100 0.038 0.000 0.973 32 R CB -0.823 29.497 30.300 0.033 0.000 0.869 32 R HN 0.024 nan 8.270 nan 0.000 0.440 33 D N 2.512 122.956 120.400 0.074 0.000 2.338 33 D HA 0.117 4.755 4.640 -0.003 0.000 0.255 33 D C 0.194 176.466 176.300 -0.047 0.000 1.237 33 D CA 0.236 54.270 54.000 0.057 0.000 0.883 33 D CB 0.910 41.833 40.800 0.206 0.000 1.087 33 D HN 0.276 nan 8.370 nan 0.000 0.485 34 G N 3.083 111.729 108.800 -0.257 0.000 2.459 34 G HA2 0.001 3.959 3.960 -0.003 0.000 0.290 34 G HA3 0.001 3.959 3.960 -0.003 0.000 0.290 34 G C -0.661 173.890 174.900 -0.582 0.000 0.646 34 G CA -0.130 44.764 45.100 -0.344 0.000 2.078 34 G HN 0.445 nan 8.290 nan 0.000 0.508 35 W N 0.886 122.194 121.300 0.014 0.000 2.781 35 W HA 0.416 5.074 4.660 -0.004 0.000 0.333 35 W C 0.155 176.691 176.519 0.028 0.000 1.047 35 W CA -1.185 56.175 57.345 0.025 0.000 1.236 35 W CB 1.756 31.229 29.460 0.020 0.000 1.394 35 W HN 0.032 nan 8.180 nan 0.000 0.466 36 K N 3.033 123.593 120.400 0.267 0.000 2.285 36 K HA 0.504 4.822 4.320 -0.003 0.000 0.286 36 K C -0.543 176.166 176.600 0.181 0.000 1.072 36 K CA -0.477 55.916 56.287 0.176 0.000 0.913 36 K CB 1.220 33.796 32.500 0.127 0.000 1.067 36 K HN 0.237 nan 8.250 nan 0.000 0.479 37 V N 2.200 122.197 119.914 0.138 0.000 2.864 37 V HA 0.434 4.552 4.120 -0.003 0.000 0.314 37 V C -0.636 175.504 176.094 0.077 0.000 1.073 37 V CA -0.939 61.423 62.300 0.105 0.000 0.956 37 V CB 2.010 33.884 31.823 0.085 0.000 1.023 37 V HN 0.930 nan 8.190 nan 0.000 0.435 38 C N 4.638 123.978 119.300 0.067 0.000 2.752 38 C HA 0.682 5.140 4.460 -0.003 0.000 0.360 38 C C -1.037 173.961 174.990 0.014 0.000 1.081 38 C CA -0.432 58.620 59.018 0.056 0.000 1.272 38 C CB 0.209 28.012 27.740 0.105 0.000 1.754 38 C HN 0.904 nan 8.230 nan 0.000 0.483 39 L N 5.044 126.230 121.223 -0.062 0.000 2.334 39 L HA 0.910 5.248 4.340 -0.003 0.000 0.272 39 L C 0.751 177.391 176.870 -0.383 0.000 1.020 39 L CA 0.134 54.860 54.840 -0.190 0.000 0.812 39 L CB 1.937 43.909 42.059 -0.143 0.000 1.264 39 L HN 0.924 nan 8.230 nan 0.000 0.439 40 G N 1.149 109.452 108.800 -0.828 0.000 2.649 40 G HA2 0.542 4.500 3.960 -0.003 0.000 0.290 40 G HA3 0.542 4.500 3.960 -0.003 0.000 0.290 40 G C -2.086 172.224 174.900 -0.982 0.000 1.426 40 G CA -0.469 43.930 45.100 -1.169 0.000 0.794 40 G HN 0.421 nan 8.290 nan 0.000 0.483 41 K N -0.634 119.463 120.400 -0.505 0.000 2.553 41 K HA 0.624 4.943 4.320 -0.003 0.000 0.250 41 K C -2.058 174.582 176.600 0.066 0.000 0.953 41 K CA -0.672 55.516 56.287 -0.165 0.000 0.800 41 K CB 2.728 35.154 32.500 -0.123 0.000 1.243 41 K HN 0.656 nan 8.250 nan 0.000 0.435 42 V N 2.389 122.385 119.914 0.137 0.000 2.851 42 V HA 0.836 4.954 4.120 -0.003 0.000 0.307 42 V C -1.255 174.859 176.094 0.033 0.000 1.129 42 V CA -0.169 62.204 62.300 0.123 0.000 0.932 42 V CB 1.912 33.852 31.823 0.196 0.000 1.024 42 V HN 0.845 nan 8.190 nan 0.000 0.426 43 G N 3.102 111.899 108.800 -0.005 0.000 2.666 43 G HA2 0.704 4.662 3.960 -0.003 0.000 0.303 43 G HA3 0.704 4.662 3.960 -0.003 0.000 0.303 43 G C -1.027 173.843 174.900 -0.049 0.000 1.412 43 G CA 0.088 45.165 45.100 -0.037 0.000 0.979 43 G HN 1.143 nan 8.290 nan 0.000 0.507 44 S N 1.073 116.732 115.700 -0.069 0.000 2.643 44 S HA 0.530 4.998 4.470 -0.003 0.000 0.270 44 S C 0.441 174.987 174.600 -0.090 0.000 1.166 44 S CA -0.371 57.779 58.200 -0.084 0.000 0.815 44 S CB 1.267 64.396 63.200 -0.117 0.000 1.139 44 S HN 0.950 nan 8.310 nan 0.000 0.472 45 M N 0.505 120.050 119.600 -0.091 0.000 2.405 45 M HA 0.556 5.034 4.480 -0.003 0.000 0.292 45 M C -0.985 175.255 176.300 -0.100 0.000 1.111 45 M CA -0.278 54.973 55.300 -0.082 0.000 0.979 45 M CB 0.109 32.675 32.600 -0.058 0.000 1.426 45 M HN 0.171 nan 8.290 nan 0.000 0.509 46 D N 1.613 121.914 120.400 -0.165 0.000 2.391 46 D HA 0.447 5.085 4.640 -0.003 0.000 0.245 46 D C 0.500 176.629 176.300 -0.285 0.000 1.069 46 D CA -0.165 53.684 54.000 -0.252 0.000 0.831 46 D CB 2.292 42.802 40.800 -0.484 0.000 1.204 46 D HN 0.199 nan 8.370 nan 0.000 0.503 47 A N 2.212 124.925 122.820 -0.178 0.000 1.969 47 A HA -0.215 4.104 4.320 -0.003 0.000 0.218 47 A C 1.613 179.118 177.584 -0.131 0.000 1.169 47 A CA 1.467 53.422 52.037 -0.136 0.000 0.635 47 A CB -0.853 18.098 19.000 -0.082 0.000 0.810 47 A HN 0.766 nan 8.150 nan 0.000 0.445 48 H N -1.032 118.007 119.070 -0.051 0.000 2.491 48 H HA 0.097 4.651 4.556 -0.003 0.000 0.290 48 H C 1.559 176.861 175.328 -0.043 0.000 1.050 48 H CA 1.340 57.365 56.048 -0.038 0.000 1.309 48 H CB -0.012 29.743 29.762 -0.012 0.000 1.392 48 H HN 0.267 nan 8.280 nan 0.000 0.554 49 K N 0.814 120.969 120.400 -0.408 0.000 2.062 49 K HA -0.018 4.300 4.320 -0.003 0.000 0.205 49 K C 2.245 178.761 176.600 -0.140 0.000 1.051 49 K CA 1.151 57.307 56.287 -0.218 0.000 0.941 49 K CB -0.287 32.053 32.500 -0.268 0.000 0.719 49 K HN 0.303 nan 8.250 nan 0.000 0.440 50 V N 2.141 121.954 119.914 -0.169 0.000 2.343 50 V HA -0.227 3.892 4.120 -0.003 0.000 0.247 50 V C 2.391 178.344 176.094 -0.235 0.000 1.051 50 V CA 1.549 63.739 62.300 -0.183 0.000 1.036 50 V CB -0.528 31.195 31.823 -0.167 0.000 0.654 50 V HN 0.173 nan 8.190 nan 0.000 0.451 51 I N 0.739 121.202 120.570 -0.178 0.000 2.179 51 I HA -0.211 3.957 4.170 -0.003 0.000 0.242 51 I C 2.676 178.723 176.117 -0.116 0.000 1.088 51 I CA 1.557 62.756 61.300 -0.167 0.000 1.357 51 I CB -0.653 37.277 38.000 -0.117 0.000 1.051 51 I HN 0.263 nan 8.210 nan 0.000 0.409 52 A N 0.706 123.495 122.820 -0.051 0.000 1.933 52 A HA -0.101 4.217 4.320 -0.003 0.000 0.218 52 A C 2.525 180.081 177.584 -0.047 0.000 1.175 52 A CA 1.750 53.780 52.037 -0.012 0.000 0.628 52 A CB -0.755 18.271 19.000 0.043 0.000 0.814 52 A HN 0.430 nan 8.150 nan 0.000 0.444 53 A N -0.187 122.574 122.820 -0.098 0.000 1.930 53 A HA -0.005 4.313 4.320 -0.003 0.000 0.217 53 A C 2.085 179.536 177.584 -0.221 0.000 1.175 53 A CA 1.404 53.391 52.037 -0.084 0.000 0.627 53 A CB -0.509 18.463 19.000 -0.047 0.000 0.815 53 A HN 0.477 nan 8.150 nan 0.000 0.443 54 I N -0.771 119.491 120.570 -0.513 0.000 2.353 54 I HA -0.204 3.964 4.170 -0.003 0.000 0.248 54 I C 2.543 178.543 176.117 -0.195 0.000 1.119 54 I CA 1.538 62.455 61.300 -0.638 0.000 1.417 54 I CB -0.205 37.389 38.000 -0.677 0.000 1.078 54 I HN 0.495 nan 8.210 nan 0.000 0.421 55 E N 0.524 120.654 120.200 -0.117 0.000 2.072 55 E HA -0.197 4.151 4.350 -0.003 0.000 0.191 55 E C 2.071 178.681 176.600 0.016 0.000 0.985 55 E CA 1.791 58.178 56.400 -0.022 0.000 0.801 55 E CB 0.099 29.805 29.700 0.009 0.000 0.750 55 E HN 0.386 nan 8.360 nan 0.000 0.452 56 T N 0.678 115.244 114.554 0.019 0.000 2.674 56 T HA -0.152 4.196 4.350 -0.003 0.000 0.265 56 T C 1.882 176.627 174.700 0.075 0.000 1.039 56 T CA 1.517 63.645 62.100 0.048 0.000 1.150 56 T CB -0.350 68.548 68.868 0.049 0.000 0.864 56 T HN 0.323 nan 8.240 nan 0.000 0.427 57 A N 1.266 124.158 122.820 0.120 0.000 1.933 57 A HA -0.076 4.242 4.320 -0.003 0.000 0.218 57 A C 2.561 180.229 177.584 0.140 0.000 1.175 57 A CA 1.885 54.024 52.037 0.171 0.000 0.628 57 A CB -0.730 18.479 19.000 0.349 0.000 0.814 57 A HN 0.452 nan 8.150 nan 0.000 0.444 58 S N -0.564 115.210 115.700 0.124 0.000 2.453 58 S HA -0.056 4.412 4.470 -0.003 0.000 0.231 58 S C 1.841 176.484 174.600 0.073 0.000 1.005 58 S CA 1.295 59.554 58.200 0.099 0.000 0.949 58 S CB -0.066 63.180 63.200 0.077 0.000 0.774 58 S HN 0.614 nan 8.310 nan 0.000 0.510 59 K N 0.871 121.309 120.400 0.064 0.000 2.098 59 K HA 0.101 4.420 4.320 -0.003 0.000 0.203 59 K C 2.084 178.715 176.600 0.052 0.000 1.051 59 K CA 0.721 57.040 56.287 0.053 0.000 0.957 59 K CB -0.015 32.513 32.500 0.048 0.000 0.738 59 K HN 0.013 nan 8.250 nan 0.000 0.447 60 K N 1.233 121.666 120.400 0.055 0.000 2.001 60 K HA -0.046 4.272 4.320 -0.003 0.000 0.208 60 K C 0.943 177.571 176.600 0.048 0.000 1.048 60 K CA 0.999 57.315 56.287 0.049 0.000 0.932 60 K CB -0.189 32.342 32.500 0.050 0.000 0.715 60 K HN 0.133 nan 8.250 nan 0.000 0.437 61 S N -0.415 115.319 115.700 0.056 0.000 2.576 61 S HA 0.194 4.662 4.470 -0.003 0.000 0.276 61 S C 1.031 175.665 174.600 0.056 0.000 1.339 61 S CA -0.398 57.835 58.200 0.054 0.000 1.039 61 S CB 1.512 64.748 63.200 0.060 0.000 0.902 61 S HN 0.303 nan 8.310 nan 0.000 0.516 62 G N 1.313 110.145 108.800 0.052 0.000 3.318 62 G HA2 0.233 4.191 3.960 -0.003 0.000 0.230 62 G HA3 0.233 4.191 3.960 -0.003 0.000 0.230 62 G C 0.674 175.610 174.900 0.060 0.000 1.317 62 G CA -0.211 44.919 45.100 0.051 0.000 1.197 62 G HN 0.613 nan 8.290 nan 0.000 0.514 63 V N 0.409 120.365 119.914 0.069 0.000 2.346 63 V HA 0.090 4.208 4.120 -0.003 0.000 0.244 63 V C 1.167 177.304 176.094 0.071 0.000 1.037 63 V CA 1.569 63.918 62.300 0.081 0.000 1.029 63 V CB -0.446 31.433 31.823 0.094 0.000 0.663 63 V HN 0.590 nan 8.190 nan 0.000 0.454 64 I N -2.959 117.647 120.570 0.060 0.000 2.785 64 I HA 0.519 4.687 4.170 -0.003 0.000 0.302 64 I C -0.357 175.785 176.117 0.042 0.000 1.069 64 I CA -0.888 60.441 61.300 0.048 0.000 1.045 64 I CB 1.629 39.654 38.000 0.041 0.000 1.236 64 I HN -0.058 nan 8.210 nan 0.000 0.429 65 Q N 2.121 121.942 119.800 0.035 0.000 2.330 65 Q HA 0.107 4.445 4.340 -0.003 0.000 0.279 65 Q C 0.817 176.840 176.000 0.038 0.000 1.024 65 Q CA 0.146 55.969 55.803 0.034 0.000 0.900 65 Q CB 1.170 29.925 28.738 0.029 0.000 1.221 65 Q HN 0.853 nan 8.270 nan 0.000 0.396 66 S N 1.721 117.444 115.700 0.038 0.000 2.425 66 S HA -0.071 4.398 4.470 -0.003 0.000 0.225 66 S C 0.269 174.895 174.600 0.043 0.000 1.024 66 S CA 0.409 58.633 58.200 0.040 0.000 0.951 66 S CB 0.294 63.515 63.200 0.035 0.000 0.796 66 S HN 0.643 nan 8.310 nan 0.000 0.498 67 E N 1.124 121.347 120.200 0.038 0.000 2.331 67 E HA 0.500 4.848 4.350 -0.003 0.000 0.272 67 E C 0.544 177.173 176.600 0.049 0.000 1.036 67 E CA 0.117 56.541 56.400 0.039 0.000 0.864 67 E CB 0.723 30.441 29.700 0.030 0.000 1.035 67 E HN 0.360 nan 8.360 nan 0.000 0.408 68 G N 1.777 110.613 108.800 0.061 0.000 2.710 68 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.668 68 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.668 68 G C -0.553 174.438 174.900 0.151 0.000 1.320 68 G CA -0.016 45.136 45.100 0.086 0.000 0.860 68 G HN 0.638 nan 8.290 nan 0.000 0.538 69 Y N 0.386 120.688 120.300 0.004 0.000 2.535 69 Y HA 0.273 4.820 4.550 -0.004 0.000 0.266 69 Y C 2.746 178.670 175.900 0.040 0.000 1.088 69 Y CA 1.467 59.575 58.100 0.013 0.000 1.285 69 Y CB -0.197 38.255 38.460 -0.014 0.000 1.166 69 Y HN 0.760 nan 8.280 nan 0.000 0.525 70 R N 0.997 121.462 120.500 -0.058 0.000 2.143 70 R HA -0.231 4.107 4.340 -0.003 0.000 0.239 70 R C 1.710 177.938 176.300 -0.120 0.000 1.126 70 R CA 2.787 58.812 56.100 -0.125 0.000 0.927 70 R CB -0.330 29.943 30.300 -0.045 0.000 0.860 70 R HN 0.454 nan 8.270 nan 0.000 0.433 71 E N -0.391 119.773 120.200 -0.060 0.000 2.285 71 E HA -0.048 4.300 4.350 -0.003 0.000 0.194 71 E C 1.989 178.568 176.600 -0.036 0.000 0.997 71 E CA 0.954 57.329 56.400 -0.042 0.000 0.845 71 E CB 0.201 29.896 29.700 -0.009 0.000 0.782 71 E HN 0.357 nan 8.360 nan 0.000 0.491 72 S N 0.099 115.779 115.700 -0.034 0.000 2.406 72 S HA -0.136 4.332 4.470 -0.003 0.000 0.228 72 S C 1.739 176.309 174.600 -0.049 0.000 1.020 72 S CA 0.567 58.766 58.200 -0.002 0.000 0.965 72 S CB -0.206 63.041 63.200 0.078 0.000 0.798 72 S HN 0.399 nan 8.310 nan 0.000 0.488 73 H N 1.109 119.971 119.070 -0.348 0.000 2.395 73 H HA 0.103 4.659 4.556 -0.001 0.000 0.299 73 H C 2.204 177.490 175.328 -0.069 0.000 1.070 73 H CA 1.236 57.075 56.048 -0.348 0.000 1.356 73 H CB -0.078 29.270 29.762 -0.691 0.000 1.401 73 H HN 0.413 nan 8.280 nan 0.000 0.524 74 A N 0.964 123.723 122.820 -0.101 0.000 1.930 74 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 74 A C 2.399 179.938 177.584 -0.075 0.000 1.175 74 A CA 1.079 53.034 52.037 -0.137 0.000 0.627 74 A CB -0.581 18.321 19.000 -0.163 0.000 0.815 74 A HN 0.401 nan 8.150 nan 0.000 0.443 75 L N -1.909 119.291 121.223 -0.038 0.000 2.109 75 L HA -0.021 4.317 4.340 -0.003 0.000 0.207 75 L C 2.207 179.058 176.870 -0.032 0.000 1.086 75 L CA 1.884 56.713 54.840 -0.019 0.000 0.760 75 L CB -0.775 41.284 42.059 0.000 0.000 0.910 75 L HN 0.502 nan 8.230 nan 0.000 0.437 76 Y N -0.385 119.825 120.300 -0.150 0.000 2.089 76 Y HA -0.310 4.239 4.550 -0.002 0.000 0.282 76 Y C 2.785 178.546 175.900 -0.232 0.000 1.139 76 Y CA 2.293 60.270 58.100 -0.206 0.000 1.123 76 Y CB -0.416 37.882 38.460 -0.271 0.000 0.980 76 Y HN 0.304 nan 8.280 nan 0.000 0.493 77 H N -0.490 118.549 119.070 -0.052 0.000 2.352 77 H HA -0.141 4.413 4.556 -0.004 0.000 0.299 77 H C 2.312 177.567 175.328 -0.121 0.000 1.097 77 H CA 1.292 57.273 56.048 -0.112 0.000 1.311 77 H CB -0.646 29.018 29.762 -0.162 0.000 1.377 77 H HN 0.534 nan 8.280 nan 0.000 0.504 78 A N 0.537 123.360 122.820 0.004 0.000 1.940 78 A HA -0.177 4.141 4.320 -0.003 0.000 0.219 78 A C 2.604 180.160 177.584 -0.046 0.000 1.176 78 A CA 2.147 54.184 52.037 -0.000 0.000 0.631 78 A CB -0.793 18.215 19.000 0.013 0.000 0.814 78 A HN 0.404 nan 8.150 nan 0.000 0.446 79 T N -0.077 114.394 114.554 -0.138 0.000 2.737 79 T HA -0.095 4.253 4.350 -0.003 0.000 0.265 79 T C 1.979 176.552 174.700 -0.212 0.000 1.038 79 T CA 1.460 63.446 62.100 -0.190 0.000 1.144 79 T CB -0.242 68.458 68.868 -0.281 0.000 0.866 79 T HN 0.314 nan 8.240 nan 0.000 0.434 80 M N 1.006 120.422 119.600 -0.305 0.000 2.149 80 M HA -0.089 4.389 4.480 -0.003 0.000 0.261 80 M C 2.312 178.567 176.300 -0.074 0.000 1.064 80 M CA 1.464 56.606 55.300 -0.263 0.000 1.102 80 M CB -0.943 31.483 32.600 -0.291 0.000 1.369 80 M HN 0.247 nan 8.290 nan 0.000 0.408 81 E N 0.437 120.659 120.200 0.037 0.000 2.058 81 E HA -0.149 4.199 4.350 -0.003 0.000 0.194 81 E C 1.968 178.649 176.600 0.136 0.000 0.997 81 E CA 2.017 58.510 56.400 0.155 0.000 0.801 81 E CB -0.132 29.634 29.700 0.111 0.000 0.746 81 E HN 0.484 nan 8.360 nan 0.000 0.450 82 A N -0.086 122.766 122.820 0.053 0.000 2.015 82 A HA -0.090 4.228 4.320 -0.003 0.000 0.219 82 A C 2.092 179.696 177.584 0.033 0.000 1.163 82 A CA 0.855 52.924 52.037 0.053 0.000 0.646 82 A CB -0.449 18.570 19.000 0.030 0.000 0.806 82 A HN 0.273 nan 8.150 nan 0.000 0.448 83 L N -1.610 119.589 121.223 -0.041 0.000 2.376 83 L HA -0.122 4.216 4.340 -0.003 0.000 0.219 83 L C 2.276 179.098 176.870 -0.080 0.000 1.133 83 L CA 0.876 55.661 54.840 -0.092 0.000 0.816 83 L CB -0.472 41.479 42.059 -0.179 0.000 0.933 83 L HN 0.498 nan 8.230 nan 0.000 0.449 84 H N -0.853 118.219 119.070 0.004 0.000 2.353 84 H HA -0.112 4.442 4.556 -0.004 0.000 0.300 84 H C 2.266 177.617 175.328 0.038 0.000 1.090 84 H CA 1.381 57.441 56.048 0.020 0.000 1.327 84 H CB -0.124 29.652 29.762 0.025 0.000 1.383 84 H HN 0.326 nan 8.280 nan 0.000 0.508 85 G N -0.218 108.688 108.800 0.178 0.000 2.422 85 G HA2 -0.213 3.746 3.960 -0.003 0.000 0.218 85 G HA3 -0.213 3.746 3.960 -0.003 0.000 0.218 85 G C 1.726 176.706 174.900 0.134 0.000 1.146 85 G CA 1.110 46.300 45.100 0.150 0.000 0.769 85 G HN 0.260 nan 8.290 nan 0.000 0.547 86 V N 1.409 121.377 119.914 0.090 0.000 2.379 86 V HA -0.122 3.996 4.120 -0.003 0.000 0.245 86 V C 3.201 179.320 176.094 0.041 0.000 1.044 86 V CA 2.395 64.726 62.300 0.052 0.000 1.036 86 V CB -0.510 31.312 31.823 -0.001 0.000 0.664 86 V HN 0.643 nan 8.190 nan 0.000 0.453 87 T N -2.877 111.695 114.554 0.030 0.000 3.010 87 T HA 0.048 4.396 4.350 -0.003 0.000 0.252 87 T C 0.955 175.691 174.700 0.059 0.000 1.047 87 T CA 0.057 62.169 62.100 0.020 0.000 1.140 87 T CB -0.112 68.740 68.868 -0.026 0.000 0.885 87 T HN 0.352 nan 8.240 nan 0.000 0.464 88 R N 1.390 121.948 120.500 0.096 0.000 3.084 88 R HA -0.075 4.263 4.340 -0.003 0.000 0.258 88 R C 0.972 177.327 176.300 0.092 0.000 0.914 88 R CA 0.227 56.390 56.100 0.104 0.000 0.646 88 R CB -1.810 28.546 30.300 0.092 0.000 1.330 88 R HN 0.896 nan 8.270 nan 0.000 0.465 89 G N -0.674 108.198 108.800 0.120 0.000 3.038 89 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.197 89 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.197 89 G C -0.858 174.098 174.900 0.092 0.000 1.925 89 G CA -0.180 44.978 45.100 0.097 0.000 1.405 89 G HN 0.237 nan 8.290 nan 0.000 0.524 90 E N 0.757 120.991 120.200 0.057 0.000 2.165 90 E HA 0.489 4.837 4.350 -0.003 0.000 0.266 90 E C -0.389 176.210 176.600 -0.002 0.000 0.889 90 E CA -0.721 55.698 56.400 0.032 0.000 0.756 90 E CB 1.678 31.393 29.700 0.024 0.000 1.131 90 E HN 0.431 nan 8.360 nan 0.000 0.411 91 M N 4.672 124.252 119.600 -0.033 0.000 3.596 91 M HA 0.167 4.645 4.480 -0.003 0.000 0.212 91 M C -1.284 174.985 176.300 -0.052 0.000 1.519 91 M CA 0.349 55.598 55.300 -0.085 0.000 1.670 91 M CB -0.529 31.978 32.600 -0.154 0.000 1.113 91 M HN 0.322 nan 8.290 nan 0.000 0.565 92 L N 1.170 122.372 121.223 -0.035 0.000 2.422 92 L HA 0.459 4.797 4.340 -0.003 0.000 0.264 92 L C -0.262 176.589 176.870 -0.033 0.000 0.984 92 L CA -0.699 54.126 54.840 -0.026 0.000 0.819 92 L CB 2.278 44.331 42.059 -0.010 0.000 1.330 92 L HN 0.455 nan 8.230 nan 0.000 0.410 93 L N 0.805 122.005 121.223 -0.038 0.000 3.076 93 L HA 0.353 4.691 4.340 -0.003 0.000 0.173 93 L C 2.072 178.919 176.870 -0.039 0.000 1.343 93 L CA 0.763 55.575 54.840 -0.047 0.000 0.894 93 L CB -0.561 41.459 42.059 -0.067 0.000 1.372 93 L HN 0.804 nan 8.230 nan 0.000 0.565 94 G N -0.593 108.184 108.800 -0.038 0.000 2.443 94 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.219 94 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.219 94 G C 1.514 176.405 174.900 -0.016 0.000 1.131 94 G CA 0.840 45.923 45.100 -0.029 0.000 0.775 94 G HN 0.299 nan 8.290 nan 0.000 0.547 95 S N -0.075 115.619 115.700 -0.010 0.000 2.515 95 S HA 0.156 4.624 4.470 -0.003 0.000 0.231 95 S C 1.283 175.881 174.600 -0.004 0.000 0.987 95 S CA 0.334 58.533 58.200 -0.002 0.000 0.936 95 S CB 0.011 63.213 63.200 0.004 0.000 0.766 95 S HN 0.274 nan 8.310 nan 0.000 0.528 96 L N 1.357 122.575 121.223 -0.009 0.000 3.288 96 L HA 0.400 4.739 4.340 -0.003 0.000 0.293 96 L C -0.357 176.505 176.870 -0.012 0.000 1.294 96 L CA -0.304 54.532 54.840 -0.007 0.000 1.006 96 L CB 0.455 42.511 42.059 -0.004 0.000 1.407 96 L HN 0.071 nan 8.230 nan 0.000 0.592 97 L N 2.069 123.283 121.223 -0.015 0.000 3.677 97 L HA -0.253 4.085 4.340 -0.003 0.000 0.464 97 L C 0.207 177.060 176.870 -0.030 0.000 1.278 97 L CA 1.173 56.001 54.840 -0.019 0.000 0.806 97 L CB -0.864 41.187 42.059 -0.014 0.000 1.610 97 L HN 0.715 nan 8.230 nan 0.000 0.867 98 R N -1.277 119.200 120.500 -0.038 0.000 2.752 98 R HA 0.895 5.233 4.340 -0.003 0.000 0.271 98 R C -0.852 175.412 176.300 -0.061 0.000 1.026 98 R CA -0.384 55.683 56.100 -0.054 0.000 0.901 98 R CB 2.081 32.344 30.300 -0.061 0.000 1.243 98 R HN 0.082 nan 8.270 nan 0.000 0.463 99 T N 0.085 114.594 114.554 -0.075 0.000 2.843 99 T HA 0.570 4.918 4.350 -0.003 0.000 0.302 99 T C -1.287 173.357 174.700 -0.093 0.000 1.232 99 T CA -0.386 61.667 62.100 -0.077 0.000 1.009 99 T CB 1.813 70.641 68.868 -0.068 0.000 1.254 99 T HN 0.729 nan 8.240 nan 0.000 0.504 100 V N -0.081 119.777 119.914 -0.092 0.000 2.960 100 V HA 1.049 5.167 4.120 -0.003 0.000 0.315 100 V C 0.093 176.129 176.094 -0.097 0.000 1.087 100 V CA -0.686 61.553 62.300 -0.103 0.000 0.982 100 V CB 1.764 33.527 31.823 -0.100 0.000 1.039 100 V HN 1.230 nan 8.190 nan 0.000 0.437 101 G N 2.459 111.189 108.800 -0.117 0.000 3.003 101 G HA2 0.647 4.605 3.960 -0.003 0.000 0.293 101 G HA3 0.647 4.605 3.960 -0.003 0.000 0.293 101 G C -1.218 173.600 174.900 -0.138 0.000 1.553 101 G CA -0.454 44.581 45.100 -0.109 0.000 1.078 101 G HN 0.731 nan 8.290 nan 0.000 0.550 102 L N 1.092 122.263 121.223 -0.085 0.000 2.319 102 L HA 0.717 5.055 4.340 -0.003 0.000 0.267 102 L C 0.235 177.093 176.870 -0.020 0.000 1.011 102 L CA -1.158 53.638 54.840 -0.073 0.000 0.818 102 L CB 2.509 44.562 42.059 -0.010 0.000 1.316 102 L HN 0.303 nan 8.230 nan 0.000 0.432 103 R N 1.183 121.669 120.500 -0.024 0.000 2.599 103 R HA 0.615 4.953 4.340 -0.003 0.000 0.295 103 R C -1.518 174.811 176.300 0.049 0.000 0.963 103 R CA -0.591 55.480 56.100 -0.049 0.000 0.883 103 R CB 2.131 32.396 30.300 -0.059 0.000 1.171 103 R HN 0.452 nan 8.270 nan 0.000 0.450 104 F N -0.256 119.687 119.950 -0.012 0.000 2.520 104 F HA 0.841 5.367 4.527 -0.003 0.000 0.322 104 F C -0.748 175.054 175.800 0.003 0.000 1.103 104 F CA -1.324 56.673 58.000 -0.004 0.000 0.926 104 F CB 1.692 40.684 39.000 -0.014 0.000 1.154 104 F HN 0.445 nan 8.300 nan 0.000 0.453 105 A N 2.869 125.788 122.820 0.166 0.000 2.304 105 A HA 0.731 5.050 4.320 -0.003 0.000 0.314 105 A C -1.347 176.325 177.584 0.147 0.000 1.187 105 A CA -0.802 51.293 52.037 0.096 0.000 0.810 105 A CB 1.183 20.200 19.000 0.028 0.000 1.183 105 A HN 0.753 nan 8.150 nan 0.000 0.487 106 V N 4.151 124.159 119.914 0.156 0.000 2.313 106 V HA 0.335 4.454 4.120 -0.003 0.000 0.278 106 V C -0.503 175.652 176.094 0.100 0.000 1.017 106 V CA -0.266 62.116 62.300 0.137 0.000 0.823 106 V CB 0.680 32.602 31.823 0.164 0.000 1.010 106 V HN 0.773 nan 8.190 nan 0.000 0.443 107 L N 5.348 126.617 121.223 0.077 0.000 2.317 107 L HA 0.697 5.035 4.340 -0.003 0.000 0.281 107 L C -0.028 176.947 176.870 0.175 0.000 1.024 107 L CA 0.005 54.888 54.840 0.072 0.000 0.810 107 L CB 1.523 43.531 42.059 -0.084 0.000 1.240 107 L HN 0.664 nan 8.230 nan 0.000 0.427 108 R N 2.620 123.294 120.500 0.290 0.000 2.686 108 R HA 0.836 5.174 4.340 -0.003 0.000 0.283 108 R C -0.813 175.806 176.300 0.532 0.000 0.978 108 R CA -0.076 56.236 56.100 0.352 0.000 0.897 108 R CB 1.910 32.341 30.300 0.219 0.000 1.192 108 R HN 0.806 nan 8.270 nan 0.000 0.457 109 G N 1.754 110.833 108.800 0.466 0.000 2.356 109 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.288 109 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.288 109 G C -1.982 173.058 174.900 0.234 0.000 1.302 109 G CA -0.910 44.291 45.100 0.168 0.000 0.887 109 G HN 0.544 nan 8.290 nan 0.000 0.521 110 N N 1.019 119.680 118.700 -0.065 0.000 2.444 110 N HA 0.648 5.386 4.740 -0.003 0.000 0.262 110 N C -1.870 173.631 175.510 -0.015 0.000 0.974 110 N CA -2.185 50.934 53.050 0.115 0.000 0.933 110 N CB 2.250 40.818 38.487 0.135 0.000 1.137 110 N HN 0.186 nan 8.380 nan 0.000 0.498 111 P HA 0.205 nan 4.420 nan 0.000 0.254 111 P C -1.172 175.870 177.300 -0.430 0.000 1.494 111 P CA 0.139 63.180 63.100 -0.098 0.000 0.961 111 P CB -0.210 31.451 31.700 -0.066 0.000 1.493 112 Y N -1.266 119.043 120.300 0.015 0.000 2.570 112 Y HA 0.313 4.861 4.550 -0.003 0.000 0.345 112 Y C 1.869 177.838 175.900 0.116 0.000 1.014 112 Y CA -0.873 57.265 58.100 0.062 0.000 1.063 112 Y CB 1.341 39.796 38.460 -0.008 0.000 1.272 112 Y HN -0.274 nan 8.280 nan 0.000 0.477 113 E N 0.466 120.886 120.200 0.366 0.000 2.038 113 E HA -0.154 4.194 4.350 -0.003 0.000 0.195 113 E C 0.422 177.116 176.600 0.155 0.000 1.000 113 E CA 1.201 57.765 56.400 0.273 0.000 0.803 113 E CB 0.003 29.827 29.700 0.206 0.000 0.750 113 E HN 0.388 nan 8.360 nan 0.000 0.448 114 S N -0.039 115.748 115.700 0.145 0.000 2.549 114 S HA -0.024 4.444 4.470 -0.003 0.000 0.279 114 S C 0.667 175.324 174.600 0.095 0.000 1.321 114 S CA -0.312 57.944 58.200 0.093 0.000 1.054 114 S CB 0.730 63.969 63.200 0.066 0.000 0.899 114 S HN 0.133 nan 8.310 nan 0.000 0.497 115 E N 3.695 123.933 120.200 0.063 0.000 2.204 115 E HA -0.050 4.298 4.350 -0.003 0.000 0.194 115 E C 2.008 178.650 176.600 0.070 0.000 0.989 115 E CA 1.029 57.463 56.400 0.057 0.000 0.824 115 E CB -0.230 29.488 29.700 0.031 0.000 0.756 115 E HN 0.713 nan 8.360 nan 0.000 0.477 116 A N 1.341 124.195 122.820 0.057 0.000 2.125 116 A HA -0.191 4.127 4.320 -0.003 0.000 0.219 116 A C 1.940 179.562 177.584 0.064 0.000 1.156 116 A CA 1.212 53.277 52.037 0.046 0.000 0.671 116 A CB -0.264 18.752 19.000 0.025 0.000 0.794 116 A HN 0.065 nan 8.150 nan 0.000 0.459 117 E N -0.733 119.526 120.200 0.098 0.000 2.347 117 E HA 0.275 4.623 4.350 -0.003 0.000 0.196 117 E C 1.221 178.026 176.600 0.342 0.000 1.008 117 E CA 0.797 57.298 56.400 0.168 0.000 0.852 117 E CB -0.362 29.347 29.700 0.015 0.000 0.783 117 E HN 0.764 nan 8.360 nan 0.000 0.505 118 G N 0.362 109.303 108.800 0.236 0.000 2.752 118 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.234 118 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.234 118 G C -0.632 174.457 174.900 0.316 0.000 1.367 118 G CA -0.243 44.970 45.100 0.188 0.000 0.879 118 G HN 0.224 nan 8.290 nan 0.000 0.563 119 D N -0.601 119.910 120.400 0.186 0.000 2.372 119 D HA 0.556 5.194 4.640 -0.003 0.000 0.243 119 D C -0.058 176.382 176.300 0.232 0.000 1.121 119 D CA 0.661 54.801 54.000 0.233 0.000 0.898 119 D CB 0.458 41.332 40.800 0.123 0.000 1.202 119 D HN 0.467 nan 8.370 nan 0.000 0.428 120 W N 0.918 122.337 121.300 0.198 0.000 3.031 120 W HA 0.562 5.222 4.660 -0.001 0.000 0.337 120 W C -0.678 175.956 176.519 0.192 0.000 1.187 120 W CA -0.784 56.691 57.345 0.217 0.000 1.166 120 W CB 1.175 30.808 29.460 0.288 0.000 1.437 120 W HN 0.103 nan 8.180 nan 0.000 0.551 121 I N 2.238 123.027 120.570 0.366 0.000 2.509 121 I HA 0.777 4.945 4.170 -0.003 0.000 0.293 121 I C -0.905 175.341 176.117 0.214 0.000 1.020 121 I CA -0.783 60.658 61.300 0.236 0.000 1.088 121 I CB 1.269 39.343 38.000 0.123 0.000 1.267 121 I HN 0.487 nan 8.210 nan 0.000 0.430 122 A N 7.135 130.046 122.820 0.152 0.000 2.319 122 A HA 0.722 5.040 4.320 -0.003 0.000 0.310 122 A C -1.455 176.177 177.584 0.079 0.000 1.152 122 A CA -0.461 51.638 52.037 0.103 0.000 0.783 122 A CB 1.420 20.450 19.000 0.050 0.000 1.184 122 A HN 0.425 nan 8.150 nan 0.000 0.474 123 V N 2.546 122.505 119.914 0.074 0.000 2.357 123 V HA 0.506 4.624 4.120 -0.003 0.000 0.284 123 V C 0.118 176.260 176.094 0.080 0.000 1.018 123 V CA -0.269 62.074 62.300 0.070 0.000 0.841 123 V CB 1.346 33.186 31.823 0.028 0.000 0.991 123 V HN 0.867 nan 8.190 nan 0.000 0.437 124 S N 5.937 121.700 115.700 0.105 0.000 2.503 124 S HA 0.800 5.269 4.470 -0.003 0.000 0.301 124 S C -0.633 174.054 174.600 0.145 0.000 1.087 124 S CA -0.561 57.711 58.200 0.120 0.000 1.042 124 S CB 1.428 64.692 63.200 0.106 0.000 1.043 124 S HN 0.530 nan 8.310 nan 0.000 0.489 125 L N 3.538 124.844 121.223 0.137 0.000 2.376 125 L HA 0.555 4.893 4.340 -0.003 0.000 0.275 125 L C -1.346 175.546 176.870 0.036 0.000 0.987 125 L CA -0.767 54.132 54.840 0.099 0.000 0.828 125 L CB 1.227 43.320 42.059 0.056 0.000 1.249 125 L HN 0.669 nan 8.230 nan 0.000 0.409 126 Y N 2.475 122.664 120.300 -0.184 0.000 2.462 126 Y HA 0.876 5.424 4.550 -0.003 0.000 0.346 126 Y C 0.025 175.757 175.900 -0.280 0.000 0.976 126 Y CA -0.206 57.628 58.100 -0.443 0.000 1.044 126 Y CB 2.259 40.425 38.460 -0.489 0.000 1.230 126 Y HN 0.626 nan 8.280 nan 0.000 0.455 127 G N 1.896 110.019 108.800 -1.129 0.000 2.552 127 G HA2 0.411 4.369 3.960 -0.003 0.000 0.137 127 G HA3 0.411 4.369 3.960 -0.003 0.000 0.137 127 G C -1.229 173.274 174.900 -0.661 0.000 1.135 127 G CA -0.198 44.388 45.100 -0.857 0.000 1.047 127 G HN 0.974 nan 8.290 nan 0.000 0.501 128 T N -1.533 112.804 114.554 -0.362 0.000 2.900 128 T HA 0.758 5.106 4.350 -0.003 0.000 0.295 128 T C -0.956 173.630 174.700 -0.190 0.000 1.044 128 T CA -0.509 61.447 62.100 -0.240 0.000 0.995 128 T CB 2.300 71.056 68.868 -0.186 0.000 1.072 128 T HN 1.039 nan 8.240 nan 0.000 0.473 129 I N 1.021 121.474 120.570 -0.196 0.000 2.533 129 I HA 0.738 4.906 4.170 -0.003 0.000 0.290 129 I C -0.030 175.912 176.117 -0.292 0.000 1.056 129 I CA -0.078 61.099 61.300 -0.206 0.000 1.057 129 I CB 1.411 39.314 38.000 -0.161 0.000 1.240 129 I HN 1.175 nan 8.210 nan 0.000 0.423 130 G N 4.293 112.971 108.800 -0.204 0.000 2.341 130 G HA2 0.563 4.521 3.960 -0.003 0.000 0.299 130 G HA3 0.563 4.521 3.960 -0.003 0.000 0.299 130 G C -1.454 173.380 174.900 -0.111 0.000 1.274 130 G CA -0.206 44.784 45.100 -0.184 0.000 0.853 130 G HN 0.855 nan 8.290 nan 0.000 0.493 131 A N 0.159 122.929 122.820 -0.084 0.000 2.466 131 A HA 0.583 4.901 4.320 -0.003 0.000 0.238 131 A C -0.748 176.805 177.584 -0.052 0.000 1.074 131 A CA 0.044 52.048 52.037 -0.056 0.000 0.774 131 A CB -0.036 18.940 19.000 -0.040 0.000 1.015 131 A HN 0.352 nan 8.150 nan 0.000 0.498 132 P HA -0.113 nan 4.420 nan 0.000 0.216 132 P C 0.198 177.477 177.300 -0.034 0.000 1.150 132 P CA 0.976 64.054 63.100 -0.037 0.000 0.843 132 P CB -0.111 31.571 31.700 -0.029 0.000 0.787 133 I N -0.861 119.691 120.570 -0.030 0.000 2.588 133 I HA 0.014 4.183 4.170 -0.003 0.000 0.283 133 I C 1.988 178.087 176.117 -0.030 0.000 1.119 133 I CA 0.068 61.353 61.300 -0.026 0.000 1.419 133 I CB 0.857 38.846 38.000 -0.020 0.000 1.394 133 I HN -0.143 nan 8.210 nan 0.000 0.562 134 K N 4.998 125.381 120.400 -0.028 0.000 2.280 134 K HA -0.068 4.250 4.320 -0.003 0.000 0.202 134 K C 1.672 178.253 176.600 -0.031 0.000 1.047 134 K CA 1.462 57.730 56.287 -0.032 0.000 0.942 134 K CB -0.979 31.505 32.500 -0.027 0.000 0.739 134 K HN 0.978 nan 8.250 nan 0.000 0.457 135 G N -0.393 108.393 108.800 -0.024 0.000 2.887 135 G HA2 0.307 4.266 3.960 -0.003 0.000 0.211 135 G HA3 0.307 4.266 3.960 -0.003 0.000 0.211 135 G C 0.488 175.377 174.900 -0.018 0.000 1.152 135 G CA -0.157 44.932 45.100 -0.018 0.000 0.769 135 G HN 0.381 nan 8.290 nan 0.000 0.541 136 L N 2.288 123.496 121.223 -0.026 0.000 2.314 136 L HA 0.475 4.813 4.340 -0.003 0.000 0.275 136 L C -0.270 176.566 176.870 -0.057 0.000 1.068 136 L CA -0.403 54.422 54.840 -0.026 0.000 0.894 136 L CB 0.355 42.401 42.059 -0.022 0.000 1.275 136 L HN 0.327 nan 8.230 nan 0.000 0.432 137 E N 1.556 121.723 120.200 -0.055 0.000 2.388 137 E HA 0.468 4.816 4.350 -0.003 0.000 0.280 137 E C -1.639 174.932 176.600 -0.047 0.000 1.019 137 E CA -0.893 55.432 56.400 -0.125 0.000 0.806 137 E CB 1.958 31.587 29.700 -0.119 0.000 1.246 137 E HN 0.492 nan 8.360 nan 0.000 0.443 138 H N -0.746 118.315 119.070 -0.014 0.000 2.908 138 H HA 0.523 5.077 4.556 -0.003 0.000 0.350 138 H C -0.712 174.606 175.328 -0.016 0.000 1.217 138 H CA -1.004 55.044 56.048 -0.001 0.000 1.168 138 H CB 0.669 30.442 29.762 0.020 0.000 1.891 138 H HN 0.505 nan 8.280 nan 0.000 0.566 139 E N -0.223 120.122 120.200 0.242 0.000 2.408 139 E HA 0.343 4.691 4.350 -0.003 0.000 0.259 139 E C -0.462 176.251 176.600 0.188 0.000 1.110 139 E CA 0.102 56.577 56.400 0.124 0.000 0.929 139 E CB 0.678 30.517 29.700 0.233 0.000 0.971 139 E HN 0.578 nan 8.360 nan 0.000 0.438 140 T N 0.941 115.491 114.554 -0.007 0.000 2.932 140 T HA 0.549 4.897 4.350 -0.003 0.000 0.318 140 T C -1.762 172.892 174.700 -0.078 0.000 1.265 140 T CA -0.577 61.560 62.100 0.063 0.000 1.036 140 T CB 0.453 69.323 68.868 0.003 0.000 1.209 140 T HN 0.321 nan 8.240 nan 0.000 0.484 141 F N 0.848 120.871 119.950 0.122 0.000 2.664 141 F HA 0.860 5.385 4.527 -0.003 0.000 0.329 141 F C 0.746 176.599 175.800 0.088 0.000 1.090 141 F CA -0.371 57.709 58.000 0.133 0.000 0.978 141 F CB 2.761 41.837 39.000 0.127 0.000 1.378 141 F HN 0.856 nan 8.300 nan 0.000 0.495 142 G N 0.561 109.546 108.800 0.308 0.000 2.289 142 G HA2 0.501 4.459 3.960 -0.003 0.000 0.315 142 G HA3 0.501 4.459 3.960 -0.003 0.000 0.315 142 G C -2.632 172.362 174.900 0.156 0.000 1.587 142 G CA -0.581 44.629 45.100 0.183 0.000 0.949 142 G HN 0.524 nan 8.290 nan 0.000 0.626 143 V N 1.173 121.163 119.914 0.128 0.000 2.525 143 V HA 0.861 4.979 4.120 -0.003 0.000 0.299 143 V C 0.581 176.729 176.094 0.090 0.000 1.034 143 V CA -0.158 62.203 62.300 0.102 0.000 0.863 143 V CB 1.882 33.758 31.823 0.088 0.000 0.999 143 V HN 1.226 nan 8.190 nan 0.000 0.423 144 G N 5.471 114.321 108.800 0.082 0.000 2.487 144 G HA2 0.718 4.676 3.960 -0.003 0.000 0.314 144 G HA3 0.718 4.676 3.960 -0.003 0.000 0.314 144 G C -0.916 174.051 174.900 0.111 0.000 1.267 144 G CA -0.424 44.729 45.100 0.088 0.000 0.937 144 G HN 0.446 nan 8.290 nan 0.000 0.481 145 I N 1.984 122.642 120.570 0.148 0.000 2.406 145 I HA 0.444 4.612 4.170 -0.003 0.000 0.290 145 I C -0.332 175.957 176.117 0.286 0.000 0.999 145 I CA -0.757 60.681 61.300 0.229 0.000 1.124 145 I CB 1.476 39.619 38.000 0.237 0.000 1.289 145 I HN 0.519 nan 8.210 nan 0.000 0.441 146 N N 4.237 123.118 118.700 0.301 0.000 2.331 146 N HA 0.272 5.010 4.740 -0.003 0.000 0.280 146 N C -0.889 174.592 175.510 -0.048 0.000 1.155 146 N CA -0.588 52.544 53.050 0.137 0.000 0.822 146 N CB 1.999 40.470 38.487 -0.026 0.000 1.619 146 N HN 0.638 nan 8.380 nan 0.000 0.476 147 H N 2.358 121.093 119.070 -0.559 0.000 2.683 147 H HA 0.339 4.893 4.556 -0.004 0.000 0.339 147 H C -0.487 174.581 175.328 -0.432 0.000 1.081 147 H CA 0.002 55.440 56.048 -1.016 0.000 1.432 147 H CB 1.153 30.169 29.762 -1.244 0.000 1.462 147 H HN 0.471 nan 8.280 nan 0.000 0.557 148 I N 0.000 120.371 120.570 -0.331 0.000 2.984 148 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 148 I CA 0.000 61.192 61.300 -0.180 0.000 1.566 148 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494