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 3hk6_1_D DATA FIRST_RESID 16 DATA SEQUENCE IVEGWDAEKG IAPWQVMLFR SPQELLcGAS LISDRWVLTA AHcITENDLL DATA SEQUENCE VRIGKHSRTR YRNVEKISML EKIYVHPRYN WENLDRDIAL LKLKKPVPFS DATA SEQUENCE DYIHPVCLPD KQTLLRAGYK GRVTGWGNLR ETWEIQPSVL QVVNLPIVER DATA SEQUENCE PVcKASTRIR ITDNMFcAFK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSA DATA SEQUENCE GAXGcRKGKY GFYTHVFRLK RWIQKVIDQF G 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.096 176.117 -0.035 0.000 1.063 16 I CA 0.000 61.267 61.300 -0.054 0.000 1.566 16 I CB 0.000 37.930 38.000 -0.116 0.000 1.214 17 V N 4.341 124.250 119.914 -0.008 0.000 2.479 17 V HA -0.035 4.087 4.120 0.002 0.000 0.284 17 V C 1.159 177.280 176.094 0.046 0.000 0.981 17 V CA 0.646 62.957 62.300 0.019 0.000 1.139 17 V CB -0.701 31.141 31.823 0.030 0.000 0.947 17 V HN 0.874 nan 8.190 nan 0.000 0.468 18 E N 2.205 122.436 120.200 0.053 0.000 2.264 18 E HA -0.154 4.197 4.350 0.002 0.000 0.223 18 E C 0.907 177.553 176.600 0.077 0.000 1.220 18 E CA 0.394 56.851 56.400 0.094 0.000 0.692 18 E CB -1.023 28.757 29.700 0.134 0.000 1.203 18 E HN 1.019 nan 8.360 nan 0.000 0.384 19 G N 0.417 109.222 108.800 0.010 0.000 2.829 19 G HA2 0.613 4.574 3.960 0.002 0.000 0.173 19 G HA3 0.613 4.574 3.960 0.002 0.000 0.173 19 G C -0.409 174.493 174.900 0.003 0.000 1.476 19 G CA 0.223 45.219 45.100 -0.174 0.000 1.072 19 G HN 0.501 nan 8.290 nan 0.000 0.577 20 W N -2.170 119.131 121.300 0.001 0.000 3.546 20 W HA 0.437 5.098 4.660 0.003 0.000 0.291 20 W C -1.928 174.576 176.519 -0.026 0.000 1.199 20 W CA -1.608 55.735 57.345 -0.002 0.000 1.159 20 W CB -0.242 29.224 29.460 0.010 0.000 1.333 20 W HN 0.438 nan 8.180 nan 0.000 0.570 21 D N 2.024 122.593 120.400 0.281 0.000 2.571 21 D HA 0.351 4.992 4.640 0.002 0.000 0.231 21 D C 0.357 176.773 176.300 0.193 0.000 1.133 21 D CA 1.268 55.358 54.000 0.149 0.000 0.862 21 D CB 0.927 41.816 40.800 0.148 0.000 1.179 21 D HN 0.733 nan 8.370 nan 0.000 0.474 22 A N 3.144 125.975 122.820 0.019 0.000 2.309 22 A HA 0.210 4.531 4.320 0.002 0.000 0.290 22 A C 0.306 177.977 177.584 0.144 0.000 1.206 22 A CA -0.544 51.508 52.037 0.026 0.000 0.850 22 A CB 0.097 19.009 19.000 -0.146 0.000 1.118 22 A HN 0.523 nan 8.150 nan 0.000 0.523 23 E N 1.614 121.900 120.200 0.144 0.000 2.481 23 E HA 0.026 4.378 4.350 0.002 0.000 0.263 23 E C -0.080 176.595 176.600 0.126 0.000 0.992 23 E CA 0.275 56.752 56.400 0.128 0.000 0.938 23 E CB 0.407 30.153 29.700 0.077 0.000 0.933 23 E HN 0.552 nan 8.360 nan 0.000 0.453 24 K N 0.870 121.332 120.400 0.103 0.000 2.489 24 K HA 0.030 4.351 4.320 0.002 0.000 0.278 24 K C 0.853 177.523 176.600 0.115 0.000 1.000 24 K CA 1.250 57.591 56.287 0.090 0.000 1.012 24 K CB 0.227 32.709 32.500 -0.029 0.000 0.903 24 K HN 0.710 nan 8.250 nan 0.000 0.485 25 G N 3.439 112.333 108.800 0.156 0.000 2.203 25 G HA2 -0.310 3.651 3.960 0.002 0.000 0.263 25 G HA3 -0.310 3.651 3.960 0.002 0.000 0.263 25 G C 0.677 175.498 174.900 -0.132 0.000 1.012 25 G CA 0.621 45.778 45.100 0.094 0.000 0.749 25 G HN 0.721 nan 8.290 nan 0.000 0.512 26 I N -0.206 120.275 120.570 -0.149 0.000 2.353 26 I HA 0.356 4.528 4.170 0.002 0.000 0.248 26 I C 1.842 177.640 176.117 -0.531 0.000 1.119 26 I CA 1.662 62.815 61.300 -0.246 0.000 1.417 26 I CB 0.067 37.983 38.000 -0.140 0.000 1.078 26 I HN 0.442 nan 8.210 nan 0.000 0.421 27 A N 1.365 123.831 122.820 -0.591 0.000 3.064 27 A HA 0.476 4.798 4.320 0.002 0.000 0.339 27 A C -1.883 175.047 177.584 -1.090 0.000 1.078 27 A CA -1.061 50.370 52.037 -1.010 0.000 0.869 27 A CB -0.341 18.289 19.000 -0.616 0.000 1.067 27 A HN 0.190 nan 8.150 nan 0.000 0.480 28 P HA -0.089 nan 4.420 nan 0.000 0.237 28 P C 0.669 177.747 177.300 -0.370 0.000 1.178 28 P CA 0.595 63.344 63.100 -0.585 0.000 0.766 28 P CB -0.214 31.238 31.700 -0.412 0.000 0.876 29 W N -0.762 120.510 121.300 -0.047 0.000 2.658 29 W HA 0.265 4.926 4.660 0.002 0.000 0.263 29 W C 0.865 177.375 176.519 -0.014 0.000 1.274 29 W CA -0.423 56.900 57.345 -0.038 0.000 1.343 29 W CB -1.625 27.818 29.460 -0.029 0.000 1.106 29 W HN -0.155 nan 8.180 nan 0.000 0.615 30 Q N 1.964 121.723 119.800 -0.068 0.000 2.333 30 Q HA 0.246 4.587 4.340 0.002 0.000 0.299 30 Q C -0.812 175.250 176.000 0.103 0.000 1.067 30 Q CA 0.497 56.300 55.803 0.000 0.000 0.943 30 Q CB 0.811 29.419 28.738 -0.216 0.000 1.233 30 Q HN 0.095 nan 8.270 nan 0.000 0.401 31 V N 5.105 125.126 119.914 0.178 0.000 2.925 31 V HA 0.427 4.548 4.120 0.002 0.000 0.311 31 V C -0.744 175.564 176.094 0.357 0.000 1.104 31 V CA -0.904 61.541 62.300 0.241 0.000 0.954 31 V CB 2.128 34.058 31.823 0.178 0.000 1.022 31 V HN 0.978 nan 8.190 nan 0.000 0.427 32 M N 5.150 124.963 119.600 0.354 0.000 2.205 32 M HA 0.611 5.092 4.480 0.002 0.000 0.344 32 M C -1.636 174.774 176.300 0.184 0.000 1.085 32 M CA -0.685 54.803 55.300 0.313 0.000 1.001 32 M CB 1.274 33.850 32.600 -0.039 0.000 1.626 32 M HN 0.567 nan 8.290 nan 0.000 0.442 33 L N 6.476 127.806 121.223 0.179 0.000 2.268 33 L HA 0.471 4.813 4.340 0.002 0.000 0.289 33 L C -1.879 175.080 176.870 0.149 0.000 1.064 33 L CA 0.249 55.167 54.840 0.129 0.000 0.824 33 L CB 0.169 42.274 42.059 0.077 0.000 1.202 33 L HN 0.753 nan 8.230 nan 0.000 0.433 34 F N 4.530 124.454 119.950 -0.044 0.000 2.399 34 F HA 0.519 5.048 4.527 0.002 0.000 0.328 34 F C 0.934 176.698 175.800 -0.061 0.000 1.084 34 F CA -0.446 57.512 58.000 -0.070 0.000 1.053 34 F CB 1.039 39.980 39.000 -0.097 0.000 1.209 34 F HN 0.529 nan 8.300 nan 0.000 0.502 35 R N 0.698 120.900 120.500 -0.496 0.000 2.515 35 R HA 0.273 4.615 4.340 0.002 0.000 0.209 35 R C -0.504 175.671 176.300 -0.209 0.000 1.255 35 R CA -0.346 55.571 56.100 -0.306 0.000 1.006 35 R CB 1.019 31.113 30.300 -0.342 0.000 1.839 35 R HN 0.600 nan 8.270 nan 0.000 0.514 36 S N 2.501 118.156 115.700 -0.075 0.000 2.405 36 S HA 0.249 4.720 4.470 0.002 0.000 0.291 36 S C -1.902 172.651 174.600 -0.078 0.000 1.137 36 S CA -1.328 56.832 58.200 -0.067 0.000 1.061 36 S CB 0.386 63.564 63.200 -0.038 0.000 1.001 36 S HN 0.343 nan 8.310 nan 0.000 0.507 37 P HA 0.110 nan 4.420 nan 0.000 0.267 37 P C -0.495 176.697 177.300 -0.181 0.000 1.205 37 P CA -0.251 62.785 63.100 -0.107 0.000 0.765 37 P CB 0.455 32.095 31.700 -0.100 0.000 0.828 38 Q N 2.338 122.059 119.800 -0.131 0.000 2.828 38 Q HA -0.019 4.322 4.340 0.002 0.000 0.234 38 Q C 0.527 176.244 176.000 -0.471 0.000 1.348 38 Q CA 0.684 56.389 55.803 -0.164 0.000 0.878 38 Q CB -0.178 28.648 28.738 0.147 0.000 1.721 38 Q HN 0.613 nan 8.270 nan 0.000 0.550 39 E N 0.149 119.854 120.200 -0.825 0.000 2.277 39 E HA 0.360 4.712 4.350 0.002 0.000 0.266 39 E C -0.922 175.082 176.600 -0.994 0.000 0.901 39 E CA -1.078 54.893 56.400 -0.716 0.000 0.782 39 E CB 1.313 30.823 29.700 -0.317 0.000 1.228 39 E HN 0.142 nan 8.360 nan 0.000 0.424 40 L N 3.977 124.926 121.223 -0.457 0.000 2.456 40 L HA 0.132 4.473 4.340 0.002 0.000 0.277 40 L C -0.045 176.754 176.870 -0.119 0.000 1.124 40 L CA 0.140 54.892 54.840 -0.146 0.000 0.880 40 L CB 0.169 42.259 42.059 0.051 0.000 1.192 40 L HN 0.823 nan 8.230 nan 0.000 0.463 41 L N 3.896 125.057 121.223 -0.105 0.000 2.270 41 L HA 0.137 4.478 4.340 0.002 0.000 0.210 41 L C 0.359 177.220 176.870 -0.015 0.000 1.104 41 L CA 0.311 55.108 54.840 -0.073 0.000 0.804 41 L CB 0.003 42.009 42.059 -0.088 0.000 0.937 41 L HN 0.707 nan 8.230 nan 0.000 0.450 42 c N -2.286 116.338 118.600 0.039 0.000 3.034 42 c HA 0.440 5.011 4.570 0.002 0.000 0.336 42 c C 0.398 174.569 174.090 0.134 0.000 1.304 42 c CA -1.278 55.084 56.329 0.054 0.000 1.197 42 c CB 0.654 43.154 42.510 -0.015 0.000 1.373 42 c HN 0.412 nan 8.230 nan 0.000 0.459 43 G N 0.389 109.265 108.800 0.126 0.000 2.537 43 G HA2 0.816 4.778 3.960 0.002 0.000 0.273 43 G HA3 0.816 4.778 3.960 0.002 0.000 0.273 43 G C -0.426 174.546 174.900 0.121 0.000 1.189 43 G CA 0.604 45.796 45.100 0.153 0.000 0.881 43 G HN 1.932 nan 8.290 nan 0.000 0.535 44 A N -0.508 122.399 122.820 0.145 0.000 2.489 44 A HA 0.771 5.092 4.320 0.002 0.000 0.293 44 A C -0.452 177.234 177.584 0.169 0.000 1.004 44 A CA 0.074 52.197 52.037 0.143 0.000 0.626 44 A CB 0.721 19.801 19.000 0.134 0.000 1.345 44 A HN 2.166 nan 8.150 nan 0.000 0.447 45 S N -0.442 115.366 115.700 0.180 0.000 2.536 45 S HA 0.686 5.158 4.470 0.002 0.000 0.271 45 S C -1.330 173.391 174.600 0.202 0.000 1.134 45 S CA -0.633 57.696 58.200 0.215 0.000 0.897 45 S CB 1.453 64.777 63.200 0.207 0.000 1.094 45 S HN 2.000 nan 8.310 nan 0.000 0.473 46 L N 2.568 123.923 121.223 0.219 0.000 2.289 46 L HA 0.642 4.983 4.340 0.002 0.000 0.285 46 L C 0.203 177.167 176.870 0.156 0.000 1.049 46 L CA -0.619 54.324 54.840 0.172 0.000 0.804 46 L CB 0.849 42.980 42.059 0.119 0.000 1.195 46 L HN 0.868 nan 8.230 nan 0.000 0.428 47 I N 1.038 121.707 120.570 0.165 0.000 4.181 47 I HA 0.484 4.656 4.170 0.002 0.000 0.331 47 I C 0.149 176.360 176.117 0.156 0.000 1.312 47 I CA 0.248 61.629 61.300 0.136 0.000 1.146 47 I CB -0.303 37.779 38.000 0.136 0.000 1.074 47 I HN 0.529 nan 8.210 nan 0.000 0.402 48 S N 0.129 115.957 115.700 0.213 0.000 2.614 48 S HA 0.152 4.623 4.470 0.002 0.000 0.280 48 S C -0.010 174.789 174.600 0.331 0.000 1.111 48 S CA -0.203 58.173 58.200 0.294 0.000 0.847 48 S CB 0.404 63.784 63.200 0.300 0.000 1.079 48 S HN 0.301 nan 8.310 nan 0.000 0.452 49 D N 0.370 121.064 120.400 0.489 0.000 2.397 49 D HA -0.178 4.463 4.640 0.002 0.000 0.219 49 D C 1.053 177.482 176.300 0.215 0.000 0.975 49 D CA 1.069 55.342 54.000 0.455 0.000 0.940 49 D CB -0.115 40.948 40.800 0.437 0.000 0.884 49 D HN 0.504 nan 8.370 nan 0.000 0.505 50 R N -1.820 118.790 120.500 0.183 0.000 2.342 50 R HA 0.240 4.582 4.340 0.002 0.000 0.204 50 R C -0.532 175.671 176.300 -0.162 0.000 0.882 50 R CA 0.080 56.181 56.100 0.002 0.000 1.041 50 R CB 0.495 30.795 30.300 0.000 0.000 1.188 50 R HN 0.052 nan 8.270 nan 0.000 0.598 51 W N -0.704 120.658 121.300 0.103 0.000 2.781 51 W HA 0.667 5.329 4.660 0.002 0.000 0.345 51 W C -1.027 175.553 176.519 0.101 0.000 1.085 51 W CA -0.754 56.651 57.345 0.100 0.000 1.198 51 W CB 1.771 31.284 29.460 0.088 0.000 1.423 51 W HN -0.409 nan 8.180 nan 0.000 0.532 52 V N 3.118 123.258 119.914 0.377 0.000 2.888 52 V HA 0.470 4.591 4.120 0.002 0.000 0.309 52 V C -1.464 174.792 176.094 0.269 0.000 1.114 52 V CA -1.015 61.441 62.300 0.260 0.000 0.940 52 V CB 2.243 34.174 31.823 0.180 0.000 1.021 52 V HN 0.284 nan 8.190 nan 0.000 0.426 53 L N 3.419 124.777 121.223 0.224 0.000 2.333 53 L HA 0.883 5.225 4.340 0.002 0.000 0.280 53 L C -0.020 176.954 176.870 0.173 0.000 1.004 53 L CA 0.777 55.748 54.840 0.218 0.000 0.820 53 L CB 1.612 43.792 42.059 0.203 0.000 1.247 53 L HN 0.938 nan 8.230 nan 0.000 0.416 54 T N 2.691 117.336 114.554 0.152 0.000 2.618 54 T HA 0.864 5.215 4.350 0.002 0.000 0.293 54 T C -1.481 173.234 174.700 0.025 0.000 1.093 54 T CA 0.004 62.154 62.100 0.083 0.000 1.061 54 T CB 1.258 70.159 68.868 0.056 0.000 1.498 54 T HN 0.719 nan 8.240 nan 0.000 0.494 55 A N 0.588 123.364 122.820 -0.073 0.000 2.292 55 A HA 0.755 5.076 4.320 0.002 0.000 0.319 55 A C 1.407 178.831 177.584 -0.266 0.000 1.206 55 A CA 0.133 52.072 52.037 -0.164 0.000 0.835 55 A CB 0.558 19.414 19.000 -0.239 0.000 1.164 55 A HN 1.276 nan 8.150 nan 0.000 0.505 56 A N 1.503 124.117 122.820 -0.344 0.000 1.978 56 A HA -0.196 4.125 4.320 0.002 0.000 0.220 56 A C 1.749 179.083 177.584 -0.418 0.000 1.170 56 A CA 1.910 53.614 52.037 -0.556 0.000 0.636 56 A CB -0.964 17.276 19.000 -1.267 0.000 0.810 56 A HN 1.093 nan 8.150 nan 0.000 0.448 57 H N -2.314 116.626 119.070 -0.217 0.000 2.547 57 H HA -0.002 4.557 4.556 0.004 0.000 0.272 57 H C 1.625 176.938 175.328 -0.026 0.000 0.989 57 H CA 1.125 57.181 56.048 0.013 0.000 1.214 57 H CB -0.677 29.161 29.762 0.127 0.000 1.389 57 H HN 0.415 nan 8.280 nan 0.000 0.577 58 c N 1.569 119.908 118.600 -0.435 0.000 2.456 58 c HA 0.134 4.705 4.570 0.002 0.000 0.279 58 c C 1.226 175.241 174.090 -0.126 0.000 1.427 58 c CA -0.229 55.941 56.329 -0.264 0.000 1.778 58 c CB -0.721 41.636 42.510 -0.255 0.000 1.842 58 c HN 0.418 nan 8.230 nan 0.000 0.531 59 I N 0.350 120.854 120.570 -0.110 0.000 2.947 59 I HA 0.363 4.535 4.170 0.002 0.000 0.314 59 I C 0.623 176.710 176.117 -0.050 0.000 1.028 59 I CA 0.053 61.311 61.300 -0.070 0.000 1.077 59 I CB 0.681 38.646 38.000 -0.058 0.000 1.274 59 I HN 0.097 nan 8.210 nan 0.000 0.485 60 T N -1.155 113.368 114.554 -0.052 0.000 2.945 60 T HA 0.223 4.574 4.350 0.002 0.000 0.286 60 T C 1.142 175.803 174.700 -0.064 0.000 1.025 60 T CA -0.550 61.514 62.100 -0.060 0.000 1.039 60 T CB 1.706 70.542 68.868 -0.054 0.000 1.068 60 T HN 0.692 nan 8.240 nan 0.000 0.497 61 E N 2.514 122.665 120.200 -0.081 0.000 2.136 61 E HA -0.362 3.989 4.350 0.002 0.000 0.202 61 E C 1.387 177.953 176.600 -0.058 0.000 1.019 61 E CA 2.214 58.567 56.400 -0.078 0.000 0.819 61 E CB -1.058 28.580 29.700 -0.104 0.000 0.739 61 E HN 0.833 nan 8.360 nan 0.000 0.458 62 N N 1.208 119.876 118.700 -0.054 0.000 2.192 62 N HA -0.133 4.608 4.740 0.002 0.000 0.188 62 N C 1.168 176.655 175.510 -0.038 0.000 1.013 62 N CA 1.547 54.572 53.050 -0.042 0.000 0.863 62 N CB -0.027 38.437 38.487 -0.039 0.000 0.990 62 N HN 0.228 nan 8.380 nan 0.000 0.430 63 D N -0.265 120.109 120.400 -0.043 0.000 2.347 63 D HA 0.088 4.730 4.640 0.002 0.000 0.213 63 D C 0.091 176.365 176.300 -0.044 0.000 0.985 63 D CA 0.625 54.597 54.000 -0.045 0.000 0.879 63 D CB 0.425 41.193 40.800 -0.052 0.000 0.919 63 D HN 0.246 nan 8.370 nan 0.000 0.526 64 L N -0.086 121.116 121.223 -0.034 0.000 2.327 64 L HA 0.560 4.902 4.340 0.002 0.000 0.258 64 L C -0.707 176.165 176.870 0.004 0.000 1.024 64 L CA -1.273 53.556 54.840 -0.018 0.000 0.825 64 L CB 1.945 43.990 42.059 -0.022 0.000 1.386 64 L HN -0.224 nan 8.230 nan 0.000 0.417 65 L N -0.239 121.009 121.223 0.040 0.000 2.502 65 L HA 1.009 5.350 4.340 0.002 0.000 0.253 65 L C -0.890 176.021 176.870 0.067 0.000 1.070 65 L CA -0.839 54.026 54.840 0.041 0.000 0.871 65 L CB 1.812 43.896 42.059 0.040 0.000 1.487 65 L HN 0.391 nan 8.230 nan 0.000 0.408 66 V N -1.743 118.194 119.914 0.039 0.000 3.040 66 V HA 0.866 4.987 4.120 0.002 0.000 0.312 66 V C -0.801 175.296 176.094 0.005 0.000 1.115 66 V CA -0.729 61.599 62.300 0.046 0.000 0.998 66 V CB 2.048 33.905 31.823 0.056 0.000 1.042 66 V HN 0.957 nan 8.190 nan 0.000 0.433 67 R N 2.545 123.049 120.500 0.008 0.000 2.604 67 R HA 0.835 5.176 4.340 0.002 0.000 0.281 67 R C -1.701 174.624 176.300 0.042 0.000 1.020 67 R CA -0.630 55.448 56.100 -0.037 0.000 0.899 67 R CB 2.370 32.563 30.300 -0.178 0.000 1.205 67 R HN 0.846 nan 8.270 nan 0.000 0.450 68 I N -0.264 120.340 120.570 0.057 0.000 2.644 68 I HA 0.489 4.660 4.170 0.002 0.000 0.291 68 I C 0.463 176.640 176.117 0.099 0.000 1.180 68 I CA -0.760 60.597 61.300 0.094 0.000 1.040 68 I CB 2.405 40.451 38.000 0.076 0.000 1.255 68 I HN 0.841 nan 8.210 nan 0.000 0.422 69 G N 3.254 112.123 108.800 0.115 0.000 2.207 69 G HA2 -0.180 3.781 3.960 0.002 0.000 0.216 69 G HA3 -0.180 3.781 3.960 0.002 0.000 0.216 69 G C -0.365 174.591 174.900 0.093 0.000 1.053 69 G CA -0.549 44.627 45.100 0.127 0.000 0.764 69 G HN 0.575 nan 8.290 nan 0.000 0.495 70 K N -1.177 119.322 120.400 0.165 0.000 2.164 70 K HA 0.597 4.918 4.320 0.002 0.000 0.258 70 K C 0.768 177.557 176.600 0.314 0.000 0.951 70 K CA -0.735 55.683 56.287 0.217 0.000 0.844 70 K CB 1.463 34.092 32.500 0.216 0.000 1.099 70 K HN 0.344 nan 8.250 nan 0.000 0.435 71 H N 0.569 119.721 119.070 0.137 0.000 2.334 71 H HA 0.102 4.660 4.556 0.003 0.000 0.307 71 H C 0.653 176.156 175.328 0.291 0.000 1.092 71 H CA 0.764 56.893 56.048 0.134 0.000 1.567 71 H CB 0.135 29.892 29.762 -0.008 0.000 1.505 71 H HN 0.539 nan 8.280 nan 0.000 0.637 72 S N 0.016 115.867 115.700 0.253 0.000 2.580 72 S HA -0.048 4.423 4.470 0.002 0.000 0.266 72 S C 1.487 176.097 174.600 0.016 0.000 1.354 72 S CA 0.026 58.316 58.200 0.149 0.000 1.008 72 S CB 0.964 64.223 63.200 0.099 0.000 0.898 72 S HN 0.602 nan 8.310 nan 0.000 0.555 73 R N 0.242 120.674 120.500 -0.114 0.000 2.119 73 R HA -0.004 4.338 4.340 0.002 0.000 0.222 73 R C 1.585 177.687 176.300 -0.330 0.000 1.088 73 R CA 1.807 57.619 56.100 -0.479 0.000 0.984 73 R CB -0.452 29.674 30.300 -0.289 0.000 0.884 73 R HN 0.921 nan 8.270 nan 0.000 0.447 74 T N -2.647 111.814 114.554 -0.155 0.000 3.330 74 T HA 0.199 4.551 4.350 0.002 0.000 0.240 74 T C 0.671 175.334 174.700 -0.062 0.000 0.988 74 T CA -0.570 61.467 62.100 -0.106 0.000 1.253 74 T CB -0.378 68.462 68.868 -0.047 0.000 1.163 74 T HN 0.002 nan 8.240 nan 0.000 0.382 75 R N 1.921 122.409 120.500 -0.019 0.000 2.526 75 R HA 0.021 4.363 4.340 0.002 0.000 0.319 75 R C 0.112 176.438 176.300 0.042 0.000 0.888 75 R CA -0.003 56.102 56.100 0.009 0.000 1.127 75 R CB -0.301 30.003 30.300 0.006 0.000 0.888 75 R HN 0.573 nan 8.270 nan 0.000 0.410 76 Y N 3.236 123.479 120.300 -0.095 0.000 2.390 76 Y HA 0.047 4.598 4.550 0.002 0.000 0.428 76 Y C 0.413 176.262 175.900 -0.085 0.000 1.338 76 Y CA -0.506 57.529 58.100 -0.107 0.000 1.977 76 Y CB 0.497 38.896 38.460 -0.101 0.000 1.730 76 Y HN 0.587 nan 8.280 nan 0.000 0.674 77 R N 0.825 120.895 120.500 -0.717 0.000 2.664 77 R HA 0.216 4.557 4.340 0.002 0.000 0.266 77 R C -0.685 175.432 176.300 -0.305 0.000 1.046 77 R CA 0.067 55.743 56.100 -0.706 0.000 0.885 77 R CB 0.640 30.581 30.300 -0.598 0.000 1.254 77 R HN 0.823 nan 8.270 nan 0.000 0.465 78 N N 0.081 118.672 118.700 -0.183 0.000 2.921 78 N HA -0.201 4.540 4.740 0.002 0.000 0.205 78 N C 0.367 175.875 175.510 -0.003 0.000 0.945 78 N CA 1.810 54.822 53.050 -0.063 0.000 1.048 78 N CB -1.045 37.409 38.487 -0.055 0.000 0.981 78 N HN 0.275 nan 8.380 nan 0.000 0.590 79 V N 0.717 120.606 119.914 -0.042 0.000 2.735 79 V HA 0.078 4.200 4.120 0.002 0.000 0.234 79 V C 0.782 176.917 176.094 0.069 0.000 1.121 79 V CA 1.204 63.517 62.300 0.022 0.000 1.160 79 V CB -0.119 31.597 31.823 -0.179 0.000 0.908 79 V HN 0.431 nan 8.190 nan 0.000 0.495 80 E N 1.598 121.827 120.200 0.049 0.000 2.331 80 E HA 0.402 4.753 4.350 0.002 0.000 0.272 80 E C -0.829 175.868 176.600 0.162 0.000 1.036 80 E CA -0.520 55.950 56.400 0.117 0.000 0.864 80 E CB 0.783 30.560 29.700 0.129 0.000 1.035 80 E HN 0.236 nan 8.360 nan 0.000 0.408 81 K N 2.861 123.328 120.400 0.110 0.000 2.318 81 K HA 0.481 4.802 4.320 0.002 0.000 0.249 81 K C -0.564 176.057 176.600 0.034 0.000 0.942 81 K CA -0.806 55.533 56.287 0.087 0.000 0.808 81 K CB 1.960 34.511 32.500 0.085 0.000 1.189 81 K HN 0.554 nan 8.250 nan 0.000 0.428 82 I N 1.211 121.784 120.570 0.004 0.000 2.354 82 I HA 0.136 4.308 4.170 0.002 0.000 0.286 82 I C 0.064 176.173 176.117 -0.013 0.000 1.007 82 I CA -0.446 60.831 61.300 -0.039 0.000 1.167 82 I CB 1.781 39.723 38.000 -0.096 0.000 1.320 82 I HN 0.400 nan 8.210 nan 0.000 0.458 83 S N 6.620 122.319 115.700 -0.002 0.000 2.565 83 S HA 0.736 5.207 4.470 0.002 0.000 0.290 83 S C -0.278 174.316 174.600 -0.010 0.000 1.150 83 S CA -0.654 57.544 58.200 -0.002 0.000 1.058 83 S CB 0.936 64.141 63.200 0.008 0.000 1.032 83 S HN 0.431 nan 8.310 nan 0.000 0.510 84 M N 3.690 123.279 119.600 -0.018 0.000 2.478 84 M HA 0.471 4.952 4.480 0.002 0.000 0.327 84 M C -0.774 175.504 176.300 -0.037 0.000 1.187 84 M CA -0.438 54.848 55.300 -0.023 0.000 1.022 84 M CB 0.908 33.493 32.600 -0.025 0.000 1.629 84 M HN 0.341 nan 8.290 nan 0.000 0.461 85 L N 1.440 122.637 121.223 -0.043 0.000 2.331 85 L HA 0.213 4.554 4.340 0.002 0.000 0.278 85 L C 1.330 178.147 176.870 -0.088 0.000 1.106 85 L CA -0.155 54.643 54.840 -0.070 0.000 0.824 85 L CB 0.526 42.546 42.059 -0.066 0.000 1.142 85 L HN 0.888 nan 8.230 nan 0.000 0.443 86 E N 2.737 122.869 120.200 -0.113 0.000 2.072 86 E HA -0.039 4.312 4.350 0.002 0.000 0.190 86 E C -0.099 176.425 176.600 -0.126 0.000 0.982 86 E CA 1.095 57.433 56.400 -0.105 0.000 0.803 86 E CB 0.512 30.149 29.700 -0.105 0.000 0.755 86 E HN 0.597 nan 8.360 nan 0.000 0.453 87 K N -0.577 119.714 120.400 -0.181 0.000 2.579 87 K HA 0.475 4.796 4.320 0.002 0.000 0.284 87 K C -1.315 175.043 176.600 -0.403 0.000 0.990 87 K CA -0.584 55.523 56.287 -0.299 0.000 0.880 87 K CB 2.041 34.321 32.500 -0.366 0.000 1.488 87 K HN -0.084 nan 8.250 nan 0.000 0.425 88 I N 1.923 122.156 120.570 -0.560 0.000 2.498 88 I HA 0.349 4.520 4.170 0.002 0.000 0.290 88 I C -1.349 174.411 176.117 -0.595 0.000 1.032 88 I CA -0.761 60.294 61.300 -0.409 0.000 1.073 88 I CB 1.303 39.194 38.000 -0.181 0.000 1.251 88 I HN 0.490 nan 8.210 nan 0.000 0.426 89 Y N 5.355 125.771 120.300 0.194 0.000 2.464 89 Y HA 0.432 4.983 4.550 0.002 0.000 0.326 89 Y C -0.012 176.151 175.900 0.439 0.000 0.969 89 Y CA -1.021 57.254 58.100 0.292 0.000 1.270 89 Y CB 1.249 39.888 38.460 0.298 0.000 1.103 89 Y HN 0.177 nan 8.280 nan 0.000 0.491 90 V N 2.571 122.712 119.914 0.379 0.000 2.649 90 V HA 0.059 4.180 4.120 0.002 0.000 0.292 90 V C 0.684 176.924 176.094 0.245 0.000 1.055 90 V CA -0.908 61.533 62.300 0.235 0.000 1.023 90 V CB 0.490 32.401 31.823 0.146 0.000 0.992 90 V HN 0.681 nan 8.190 nan 0.000 0.480 91 H N 6.120 125.010 119.070 -0.299 0.000 3.064 91 H HA 0.023 4.581 4.556 0.003 0.000 0.329 91 H C -1.789 173.485 175.328 -0.090 0.000 1.020 91 H CA -0.717 54.965 56.048 -0.610 0.000 1.402 91 H CB 1.670 30.913 29.762 -0.866 0.000 1.379 91 H HN 0.424 nan 8.280 nan 0.000 0.594 92 P HA 0.093 nan 4.420 nan 0.000 0.240 92 P C 1.064 178.443 177.300 0.132 0.000 1.190 92 P CA 0.693 63.843 63.100 0.083 0.000 0.781 92 P CB 0.354 32.095 31.700 0.069 0.000 0.931 93 R N -1.768 118.884 120.500 0.253 0.000 2.156 93 R HA 0.065 4.406 4.340 0.002 0.000 0.207 93 R C 0.537 176.903 176.300 0.111 0.000 1.040 93 R CA -0.220 55.989 56.100 0.180 0.000 1.013 93 R CB -0.544 29.870 30.300 0.190 0.000 0.931 93 R HN 0.137 nan 8.270 nan 0.000 0.465 94 Y N 3.049 123.371 120.300 0.036 0.000 2.847 94 Y HA -0.179 4.373 4.550 0.003 0.000 0.370 94 Y C -0.274 175.641 175.900 0.025 0.000 1.335 94 Y CA 0.028 58.126 58.100 -0.004 0.000 1.693 94 Y CB -0.204 38.262 38.460 0.010 0.000 1.209 94 Y HN -0.068 nan 8.280 nan 0.000 0.517 95 N N 8.662 127.021 118.700 -0.567 0.000 2.898 95 N HA 0.021 4.762 4.740 0.002 0.000 0.245 95 N C -0.063 175.012 175.510 -0.725 0.000 1.185 95 N CA -0.857 51.855 53.050 -0.564 0.000 0.879 95 N CB -0.162 38.113 38.487 -0.354 0.000 1.157 95 N HN 0.798 nan 8.380 nan 0.000 0.503 96 W N 3.680 124.454 121.300 -0.877 0.000 2.623 96 W HA -0.073 4.588 4.660 0.002 0.000 0.343 96 W C 0.362 176.743 176.519 -0.230 0.000 1.025 96 W CA -0.232 56.814 57.345 -0.499 0.000 1.986 96 W CB -0.813 28.545 29.460 -0.171 0.000 0.850 96 W HN 0.444 nan 8.180 nan 0.000 0.531 97 E N 1.439 121.458 120.200 -0.300 0.000 2.732 97 E HA -0.369 3.982 4.350 0.002 0.000 0.280 97 E C 0.703 177.228 176.600 -0.124 0.000 1.225 97 E CA 2.506 58.790 56.400 -0.193 0.000 1.228 97 E CB -0.605 28.976 29.700 -0.199 0.000 1.032 97 E HN 0.827 nan 8.360 nan 0.000 0.384 98 N N -3.423 115.204 118.700 -0.121 0.000 4.575 98 N HA -0.086 4.655 4.740 0.002 0.000 0.218 98 N C -0.425 175.066 175.510 -0.032 0.000 1.225 98 N CA -0.121 52.897 53.050 -0.054 0.000 0.749 98 N CB -0.515 37.944 38.487 -0.046 0.000 1.556 98 N HN -0.054 nan 8.380 nan 0.000 0.441 99 L N -0.791 120.455 121.223 0.039 0.000 2.737 99 L HA 0.127 4.469 4.340 0.002 0.000 0.246 99 L C 0.346 177.271 176.870 0.091 0.000 1.153 99 L CA 0.170 55.085 54.840 0.124 0.000 0.920 99 L CB -0.890 41.250 42.059 0.136 0.000 1.090 99 L HN 0.511 nan 8.230 nan 0.000 0.430 100 D N 2.138 122.546 120.400 0.013 0.000 2.451 100 D HA -0.038 4.603 4.640 0.002 0.000 0.254 100 D C 0.474 176.772 176.300 -0.003 0.000 1.204 100 D CA 0.285 54.267 54.000 -0.030 0.000 0.896 100 D CB 0.332 41.087 40.800 -0.075 0.000 1.136 100 D HN 0.170 nan 8.370 nan 0.000 0.499 101 R N 1.902 122.352 120.500 -0.082 0.000 3.407 101 R HA -0.185 4.156 4.340 0.002 0.000 0.277 101 R C -0.576 175.666 176.300 -0.098 0.000 1.119 101 R CA 0.390 56.357 56.100 -0.223 0.000 0.750 101 R CB -1.679 28.282 30.300 -0.565 0.000 1.258 101 R HN 0.386 nan 8.270 nan 0.000 0.432 102 D N 1.425 121.830 120.400 0.008 0.000 2.429 102 D HA 0.294 4.935 4.640 0.002 0.000 0.253 102 D C -0.144 176.073 176.300 -0.139 0.000 1.294 102 D CA 0.503 54.483 54.000 -0.034 0.000 1.063 102 D CB 0.137 41.006 40.800 0.115 0.000 1.096 102 D HN 0.391 nan 8.370 nan 0.000 0.516 103 I N 1.269 121.690 120.570 -0.248 0.000 2.841 103 I HA 0.642 4.814 4.170 0.002 0.000 0.298 103 I C -1.930 174.124 176.117 -0.106 0.000 1.304 103 I CA -0.560 60.663 61.300 -0.129 0.000 1.019 103 I CB 1.806 39.742 38.000 -0.106 0.000 1.282 103 I HN 0.305 nan 8.210 nan 0.000 0.432 104 A N 6.949 129.841 122.820 0.121 0.000 2.540 104 A HA 0.659 4.980 4.320 0.002 0.000 0.297 104 A C -2.155 175.676 177.584 0.411 0.000 1.056 104 A CA -0.458 51.740 52.037 0.269 0.000 0.700 104 A CB 1.479 20.529 19.000 0.082 0.000 1.280 104 A HN 0.627 nan 8.150 nan 0.000 0.398 105 L N 2.546 124.113 121.223 0.573 0.000 2.295 105 L HA 0.574 4.916 4.340 0.002 0.000 0.285 105 L C -0.998 176.136 176.870 0.440 0.000 1.035 105 L CA -0.653 54.500 54.840 0.521 0.000 0.806 105 L CB 1.384 43.747 42.059 0.507 0.000 1.214 105 L HN 0.666 nan 8.230 nan 0.000 0.426 106 L N 4.504 125.938 121.223 0.352 0.000 2.305 106 L HA 0.504 4.845 4.340 0.002 0.000 0.284 106 L C -0.229 176.680 176.870 0.065 0.000 1.013 106 L CA -0.601 54.339 54.840 0.166 0.000 0.819 106 L CB 1.589 43.703 42.059 0.092 0.000 1.227 106 L HN 0.499 nan 8.230 nan 0.000 0.417 107 K N 4.815 125.113 120.400 -0.170 0.000 2.234 107 K HA 0.533 4.855 4.320 0.002 0.000 0.277 107 K C -0.844 175.558 176.600 -0.330 0.000 1.038 107 K CA -0.590 55.353 56.287 -0.573 0.000 0.888 107 K CB 0.959 32.972 32.500 -0.811 0.000 1.091 107 K HN 0.581 nan 8.250 nan 0.000 0.467 108 L N 4.811 125.861 121.223 -0.287 0.000 2.349 108 L HA 0.214 4.555 4.340 0.002 0.000 0.275 108 L C 1.488 178.278 176.870 -0.133 0.000 1.115 108 L CA -0.515 54.238 54.840 -0.144 0.000 0.820 108 L CB 0.890 42.905 42.059 -0.073 0.000 1.135 108 L HN 0.682 nan 8.230 nan 0.000 0.445 109 K N 1.654 122.002 120.400 -0.087 0.000 2.009 109 K HA -0.098 4.224 4.320 0.002 0.000 0.210 109 K C 0.242 176.814 176.600 -0.047 0.000 1.049 109 K CA 1.587 57.835 56.287 -0.065 0.000 0.929 109 K CB 0.082 32.555 32.500 -0.045 0.000 0.714 109 K HN 0.503 nan 8.250 nan 0.000 0.440 110 K N 1.131 121.514 120.400 -0.028 0.000 2.138 110 K HA 0.236 4.557 4.320 0.002 0.000 0.263 110 K C -2.554 174.047 176.600 0.003 0.000 0.965 110 K CA -2.291 53.992 56.287 -0.008 0.000 0.868 110 K CB 1.337 33.842 32.500 0.008 0.000 1.083 110 K HN -0.064 nan 8.250 nan 0.000 0.443 111 P HA -0.086 nan 4.420 nan 0.000 0.266 111 P C -0.393 176.965 177.300 0.096 0.000 1.193 111 P CA -0.169 62.967 63.100 0.059 0.000 0.770 111 P CB 0.573 32.307 31.700 0.055 0.000 0.836 112 V N 5.273 125.281 119.914 0.157 0.000 2.546 112 V HA 0.264 4.386 4.120 0.002 0.000 0.284 112 V C -1.814 174.464 176.094 0.307 0.000 1.050 112 V CA -2.056 60.354 62.300 0.182 0.000 0.981 112 V CB 1.121 33.032 31.823 0.147 0.000 0.990 112 V HN 0.581 nan 8.190 nan 0.000 0.474 113 P HA 0.263 nan 4.420 nan 0.000 0.279 113 P C -0.815 176.749 177.300 0.439 0.000 1.239 113 P CA -0.212 63.058 63.100 0.283 0.000 0.789 113 P CB 0.689 32.483 31.700 0.157 0.000 0.933 114 F N 0.915 120.905 119.950 0.066 0.000 2.352 114 F HA 0.521 5.050 4.527 0.002 0.000 0.304 114 F C 1.710 177.550 175.800 0.066 0.000 1.215 114 F CA -0.049 58.005 58.000 0.089 0.000 1.121 114 F CB 0.357 39.427 39.000 0.116 0.000 1.329 114 F HN 0.591 nan 8.300 nan 0.000 0.528 115 S N -1.179 114.657 115.700 0.227 0.000 2.859 115 S HA 0.075 4.547 4.470 0.002 0.000 0.286 115 S C -0.022 174.499 174.600 -0.132 0.000 1.230 115 S CA -0.361 57.863 58.200 0.040 0.000 1.340 115 S CB -0.125 63.076 63.200 0.002 0.000 1.292 115 S HN 0.385 nan 8.310 nan 0.000 0.411 116 D N 0.267 120.433 120.400 -0.391 0.000 2.219 116 D HA 0.063 4.704 4.640 0.002 0.000 0.205 116 D C 1.049 176.920 176.300 -0.715 0.000 0.970 116 D CA 1.735 55.326 54.000 -0.682 0.000 0.851 116 D CB -0.222 39.954 40.800 -1.040 0.000 0.943 116 D HN 0.565 nan 8.370 nan 0.000 0.488 117 Y N -0.571 119.695 120.300 -0.057 0.000 2.430 117 Y HA 0.348 4.899 4.550 0.002 0.000 0.254 117 Y C 0.830 176.672 175.900 -0.095 0.000 1.088 117 Y CA -0.411 57.638 58.100 -0.085 0.000 1.267 117 Y CB 0.676 39.108 38.460 -0.046 0.000 1.204 117 Y HN -0.227 nan 8.280 nan 0.000 0.515 118 I N 0.912 121.490 120.570 0.015 0.000 2.330 118 I HA 0.384 4.555 4.170 0.002 0.000 0.289 118 I C -1.077 174.953 176.117 -0.145 0.000 1.001 118 I CA -0.237 61.028 61.300 -0.059 0.000 1.193 118 I CB 1.023 38.999 38.000 -0.039 0.000 1.345 118 I HN 0.088 nan 8.210 nan 0.000 0.461 119 H N 6.922 125.810 119.070 -0.303 0.000 3.159 119 H HA 0.277 4.835 4.556 0.002 0.000 0.313 119 H C -2.869 172.495 175.328 0.060 0.000 1.071 119 H CA -0.926 54.969 56.048 -0.255 0.000 1.451 119 H CB 2.142 31.857 29.762 -0.079 0.000 2.075 119 H HN 0.221 nan 8.280 nan 0.000 0.443 120 P HA 0.090 nan 4.420 nan 0.000 0.272 120 P C -0.304 177.050 177.300 0.089 0.000 1.223 120 P CA -0.207 62.882 63.100 -0.018 0.000 0.784 120 P CB 1.640 33.303 31.700 -0.062 0.000 0.923 121 V N 2.709 122.606 119.914 -0.028 0.000 3.134 121 V HA 0.242 4.363 4.120 0.002 0.000 0.313 121 V C -0.067 175.866 176.094 -0.268 0.000 1.069 121 V CA -0.398 61.648 62.300 -0.424 0.000 1.048 121 V CB 1.437 32.722 31.823 -0.897 0.000 1.119 121 V HN 0.688 nan 8.190 nan 0.000 0.461 122 C N 4.100 123.171 119.300 -0.381 0.000 2.370 122 C HA 0.505 4.967 4.460 0.002 0.000 0.354 122 C C 0.104 174.989 174.990 -0.174 0.000 1.218 122 C CA -0.911 57.879 59.018 -0.380 0.000 2.154 122 C CB 0.313 27.503 27.740 -0.915 0.000 2.391 122 C HN 0.679 nan 8.230 nan 0.000 0.540 123 L N 5.319 126.546 121.223 0.007 0.000 2.312 123 L HA 0.367 4.709 4.340 0.002 0.000 0.281 123 L C -1.713 175.400 176.870 0.405 0.000 1.070 123 L CA -1.209 53.740 54.840 0.182 0.000 0.805 123 L CB 1.201 43.345 42.059 0.142 0.000 1.174 123 L HN 0.443 nan 8.230 nan 0.000 0.434 124 P HA 0.094 nan 4.420 nan 0.000 0.272 124 P C -1.518 175.785 177.300 0.005 0.000 1.240 124 P CA -0.342 62.877 63.100 0.198 0.000 0.791 124 P CB 0.765 32.514 31.700 0.082 0.000 0.978 125 D N -1.764 118.491 120.400 -0.243 0.000 2.340 125 D HA 0.222 4.864 4.640 0.002 0.000 0.240 125 D C 1.253 177.146 176.300 -0.678 0.000 1.001 125 D CA -1.025 52.754 54.000 -0.369 0.000 0.888 125 D CB 1.539 42.230 40.800 -0.182 0.000 1.310 125 D HN 0.268 nan 8.370 nan 0.000 0.474 126 K N 0.981 120.743 120.400 -1.064 0.000 2.090 126 K HA -0.470 3.851 4.320 0.002 0.000 0.218 126 K C 1.765 178.104 176.600 -0.435 0.000 1.055 126 K CA 2.410 58.157 56.287 -0.900 0.000 0.941 126 K CB -0.197 32.022 32.500 -0.469 0.000 0.722 126 K HN 0.528 nan 8.250 nan 0.000 0.458 127 Q N 1.360 120.970 119.800 -0.315 0.000 1.978 127 Q HA -0.188 4.153 4.340 0.002 0.000 0.211 127 Q C 0.400 176.248 176.000 -0.253 0.000 1.013 127 Q CA 2.443 58.109 55.803 -0.227 0.000 0.869 127 Q CB -1.217 27.411 28.738 -0.183 0.000 0.953 127 Q HN 0.574 nan 8.270 nan 0.000 0.415 128 T N -1.103 113.251 114.554 -0.334 0.000 2.866 128 T HA 0.143 4.495 4.350 0.002 0.000 0.293 128 T C 0.893 175.427 174.700 -0.277 0.000 1.005 128 T CA 0.809 62.687 62.100 -0.371 0.000 1.162 128 T CB 0.038 68.510 68.868 -0.661 0.000 0.968 128 T HN 0.531 nan 8.240 nan 0.000 0.530 129 L N 0.531 121.670 121.223 -0.140 0.000 2.260 129 L HA -0.144 4.197 4.340 0.002 0.000 0.472 129 L C 0.912 177.663 176.870 -0.199 0.000 0.712 129 L CA 0.629 55.438 54.840 -0.051 0.000 3.149 129 L CB -1.508 40.549 42.059 -0.003 0.000 0.710 129 L HN 0.612 nan 8.230 nan 0.000 0.750 130 L N 3.316 124.378 121.223 -0.268 0.000 2.451 130 L HA 0.218 4.560 4.340 0.002 0.000 0.272 130 L C 0.498 177.126 176.870 -0.404 0.000 1.258 130 L CA 1.021 55.645 54.840 -0.359 0.000 1.132 130 L CB -0.348 41.474 42.059 -0.395 0.000 1.361 130 L HN 0.046 nan 8.230 nan 0.000 0.438 131 R N 3.698 123.915 120.500 -0.471 0.000 2.673 131 R HA 0.594 4.935 4.340 0.002 0.000 0.281 131 R C -0.454 175.672 176.300 -0.291 0.000 0.991 131 R CA -0.867 54.903 56.100 -0.550 0.000 0.896 131 R CB 1.313 30.886 30.300 -1.211 0.000 1.201 131 R HN 0.436 nan 8.270 nan 0.000 0.457 132 A N 1.088 123.792 122.820 -0.194 0.000 2.550 132 A HA 0.329 4.651 4.320 0.002 0.000 0.263 132 A C 1.358 178.953 177.584 0.019 0.000 1.065 132 A CA 1.401 53.389 52.037 -0.082 0.000 0.786 132 A CB -0.900 18.060 19.000 -0.067 0.000 0.985 132 A HN 1.070 nan 8.150 nan 0.000 0.518 133 G N 1.464 110.303 108.800 0.065 0.000 2.234 133 G HA2 -0.246 3.716 3.960 0.002 0.000 0.235 133 G HA3 -0.246 3.716 3.960 0.002 0.000 0.235 133 G C 0.111 175.153 174.900 0.237 0.000 0.997 133 G CA 0.249 45.434 45.100 0.142 0.000 0.623 133 G HN 0.769 nan 8.290 nan 0.000 0.514 134 Y N 2.213 122.512 120.300 -0.002 0.000 2.632 134 Y HA 0.437 4.989 4.550 0.002 0.000 0.329 134 Y C 1.307 177.231 175.900 0.040 0.000 1.174 134 Y CA -0.135 57.967 58.100 0.005 0.000 1.469 134 Y CB 0.477 38.920 38.460 -0.028 0.000 1.242 134 Y HN 0.169 nan 8.280 nan 0.000 0.540 135 K N 1.842 122.323 120.400 0.136 0.000 2.154 135 K HA 0.599 4.920 4.320 0.002 0.000 0.264 135 K C 0.428 177.065 176.600 0.062 0.000 1.008 135 K CA -0.276 56.081 56.287 0.116 0.000 0.937 135 K CB 0.917 33.482 32.500 0.109 0.000 1.002 135 K HN 0.853 nan 8.250 nan 0.000 0.469 136 G N 0.644 109.412 108.800 -0.053 0.000 2.818 136 G HA2 0.498 4.459 3.960 0.002 0.000 0.286 136 G HA3 0.498 4.459 3.960 0.002 0.000 0.286 136 G C -1.507 173.098 174.900 -0.492 0.000 1.364 136 G CA -0.710 44.074 45.100 -0.527 0.000 0.938 136 G HN 0.521 nan 8.290 nan 0.000 0.490 137 R N 0.340 120.522 120.500 -0.531 0.000 2.388 137 R HA 0.549 4.890 4.340 0.002 0.000 0.314 137 R C -1.206 174.953 176.300 -0.234 0.000 0.959 137 R CA -0.389 55.571 56.100 -0.234 0.000 0.851 137 R CB 1.495 31.786 30.300 -0.016 0.000 1.168 137 R HN 0.310 nan 8.270 nan 0.000 0.472 138 V N 2.906 122.740 119.914 -0.134 0.000 2.644 138 V HA 0.434 4.556 4.120 0.002 0.000 0.295 138 V C 0.318 176.360 176.094 -0.086 0.000 1.053 138 V CA -0.493 61.807 62.300 0.001 0.000 0.987 138 V CB 1.559 33.469 31.823 0.146 0.000 1.006 138 V HN 0.844 nan 8.190 nan 0.000 0.472 139 T N 2.100 116.613 114.554 -0.069 0.000 2.937 139 T HA 0.790 5.141 4.350 0.002 0.000 0.297 139 T C -0.358 174.202 174.700 -0.233 0.000 0.991 139 T CA 0.257 62.243 62.100 -0.191 0.000 0.990 139 T CB 1.084 69.825 68.868 -0.212 0.000 0.991 139 T HN 1.265 nan 8.240 nan 0.000 0.440 140 G N 2.319 110.923 108.800 -0.327 0.000 2.600 140 G HA2 0.516 4.478 3.960 0.002 0.000 0.293 140 G HA3 0.516 4.478 3.960 0.002 0.000 0.293 140 G C -0.867 173.803 174.900 -0.383 0.000 1.408 140 G CA -0.684 44.219 45.100 -0.328 0.000 0.782 140 G HN 0.624 nan 8.290 nan 0.000 0.482 141 W N 0.992 122.273 121.300 -0.031 0.000 2.771 141 W HA 0.386 5.047 4.660 0.002 0.000 0.412 141 W C 0.880 177.385 176.519 -0.023 0.000 0.965 141 W CA -0.457 56.870 57.345 -0.031 0.000 2.045 141 W CB 0.837 30.288 29.460 -0.015 0.000 1.176 141 W HN 0.743 nan 8.180 nan 0.000 0.634 142 G N 1.306 110.190 108.800 0.140 0.000 2.616 142 G HA2 0.082 4.043 3.960 0.002 0.000 0.268 142 G HA3 0.082 4.043 3.960 0.002 0.000 0.268 142 G C 0.272 175.200 174.900 0.048 0.000 1.213 142 G CA -0.503 44.647 45.100 0.082 0.000 0.926 142 G HN -0.125 nan 8.290 nan 0.000 0.523 143 N N -0.374 118.336 118.700 0.016 0.000 2.407 143 N HA 0.008 4.750 4.740 0.002 0.000 0.250 143 N C 1.408 176.912 175.510 -0.010 0.000 1.236 143 N CA -0.077 52.971 53.050 -0.003 0.000 0.879 143 N CB 1.316 39.780 38.487 -0.038 0.000 1.088 143 N HN 0.358 nan 8.380 nan 0.000 0.450 144 L N 0.786 122.007 121.223 -0.004 0.000 2.375 144 L HA 0.140 4.481 4.340 0.002 0.000 0.215 144 L C 0.840 177.707 176.870 -0.005 0.000 1.108 144 L CA 0.828 55.668 54.840 -0.001 0.000 0.830 144 L CB -0.052 42.015 42.059 0.013 0.000 0.959 144 L HN 0.249 nan 8.230 nan 0.000 0.457 145 R N 0.627 121.116 120.500 -0.019 0.000 2.795 145 R HA 0.265 4.606 4.340 0.002 0.000 0.275 145 R C -0.622 175.641 176.300 -0.062 0.000 0.981 145 R CA -0.779 55.306 56.100 -0.025 0.000 0.917 145 R CB 1.636 31.930 30.300 -0.009 0.000 1.202 145 R HN 0.038 nan 8.270 nan 0.000 0.469 146 E N 1.253 121.414 120.200 -0.065 0.000 2.558 146 E HA -0.034 4.317 4.350 0.002 0.000 0.255 146 E C -0.211 176.295 176.600 -0.158 0.000 0.968 146 E CA 0.121 56.455 56.400 -0.110 0.000 0.939 146 E CB 0.303 29.958 29.700 -0.074 0.000 0.921 146 E HN 0.560 nan 8.360 nan 0.000 0.477 147 T N 1.583 115.946 114.554 -0.318 0.000 2.919 147 T HA 0.065 4.416 4.350 0.002 0.000 0.302 147 T C -0.171 174.241 174.700 -0.481 0.000 1.031 147 T CA -0.481 61.319 62.100 -0.500 0.000 1.127 147 T CB 0.000 68.381 68.868 -0.812 0.000 0.952 147 T HN 0.673 nan 8.240 nan 0.000 0.540 148 W N 1.252 122.555 121.300 0.004 0.000 3.994 148 W HA -0.095 4.566 4.660 0.001 0.000 0.415 148 W C 0.129 176.651 176.519 0.005 0.000 1.631 148 W CA 0.129 57.476 57.345 0.004 0.000 0.766 148 W CB -3.104 26.356 29.460 0.001 0.000 2.848 148 W HN 1.291 nan 8.180 nan 0.000 1.109 149 E N -1.063 119.159 120.200 0.036 0.000 8.774 149 E HA -0.229 4.122 4.350 0.002 0.000 0.169 149 E C 1.360 177.979 176.600 0.031 0.000 1.453 149 E CA 2.635 59.056 56.400 0.035 0.000 2.527 149 E CB -1.033 28.688 29.700 0.035 0.000 1.274 149 E HN 1.258 nan 8.360 nan 0.000 0.438 150 I N -4.889 115.696 120.570 0.026 0.000 4.473 150 I HA -0.489 3.683 4.170 0.002 0.000 0.062 150 I C 0.295 176.423 176.117 0.020 0.000 0.603 150 I CA 2.203 63.511 61.300 0.014 0.000 0.966 150 I CB -0.831 37.166 38.000 -0.006 0.000 0.870 150 I HN 0.578 nan 8.210 nan 0.000 0.168 151 Q N 4.667 124.483 119.800 0.026 0.000 2.262 151 Q HA 0.298 4.639 4.340 0.002 0.000 0.272 151 Q C -2.174 173.859 176.000 0.055 0.000 1.076 151 Q CA -1.216 54.611 55.803 0.040 0.000 0.905 151 Q CB 0.460 29.218 28.738 0.033 0.000 1.182 151 Q HN 0.420 nan 8.270 nan 0.000 0.390 152 P HA -0.004 nan 4.420 nan 0.000 0.282 152 P C 0.287 177.652 177.300 0.109 0.000 1.262 152 P CA -0.040 63.114 63.100 0.089 0.000 0.773 152 P CB 1.314 33.075 31.700 0.102 0.000 0.879 153 S N 2.528 118.275 115.700 0.079 0.000 2.522 153 S HA 0.073 4.544 4.470 0.002 0.000 0.227 153 S C 0.833 175.487 174.600 0.090 0.000 0.986 153 S CA 0.492 58.736 58.200 0.073 0.000 0.929 153 S CB -0.736 62.499 63.200 0.058 0.000 0.769 153 S HN 0.431 nan 8.310 nan 0.000 0.529 154 V N -1.641 118.323 119.914 0.082 0.000 3.156 154 V HA 0.765 4.886 4.120 0.002 0.000 0.311 154 V C -0.275 175.837 176.094 0.029 0.000 1.208 154 V CA -1.507 60.798 62.300 0.009 0.000 1.063 154 V CB 1.159 32.856 31.823 -0.210 0.000 1.098 154 V HN 0.301 nan 8.190 nan 0.000 0.452 155 L N 1.582 122.712 121.223 -0.155 0.000 2.452 155 L HA 0.510 4.852 4.340 0.002 0.000 0.267 155 L C -0.113 176.536 176.870 -0.368 0.000 1.188 155 L CA 0.713 55.272 54.840 -0.468 0.000 0.821 155 L CB 0.561 42.219 42.059 -0.669 0.000 1.102 155 L HN 0.839 nan 8.230 nan 0.000 0.470 156 Q N 3.224 122.777 119.800 -0.413 0.000 2.365 156 Q HA 0.579 4.920 4.340 0.002 0.000 0.269 156 Q C -1.389 174.364 176.000 -0.413 0.000 1.061 156 Q CA -0.614 54.995 55.803 -0.325 0.000 0.816 156 Q CB 2.336 30.933 28.738 -0.235 0.000 1.325 156 Q HN 0.567 nan 8.270 nan 0.000 0.446 157 V N 1.711 121.278 119.914 -0.577 0.000 2.604 157 V HA 0.743 4.865 4.120 0.002 0.000 0.305 157 V C -0.617 174.797 176.094 -1.134 0.000 1.043 157 V CA -0.713 61.164 62.300 -0.704 0.000 0.888 157 V CB 2.226 33.683 31.823 -0.610 0.000 0.995 157 V HN 0.536 nan 8.190 nan 0.000 0.429 158 V N 4.409 123.888 119.914 -0.726 0.000 3.120 158 V HA 0.610 4.731 4.120 0.002 0.000 0.303 158 V C -1.600 174.343 176.094 -0.251 0.000 1.238 158 V CA -0.674 61.195 62.300 -0.718 0.000 1.008 158 V CB 2.944 34.495 31.823 -0.453 0.000 1.064 158 V HN 0.921 nan 8.190 nan 0.000 0.434 159 N N 5.513 124.196 118.700 -0.028 0.000 2.408 159 N HA 0.674 5.415 4.740 0.002 0.000 0.280 159 N C -1.256 174.310 175.510 0.094 0.000 1.002 159 N CA -0.229 52.879 53.050 0.096 0.000 0.907 159 N CB 1.845 40.481 38.487 0.248 0.000 1.161 159 N HN 0.590 nan 8.380 nan 0.000 0.488 160 L N 2.165 123.384 121.223 -0.006 0.000 2.381 160 L HA 0.585 4.927 4.340 0.002 0.000 0.268 160 L C -2.437 174.430 176.870 -0.005 0.000 0.997 160 L CA -2.100 52.645 54.840 -0.158 0.000 0.818 160 L CB 2.701 44.691 42.059 -0.116 0.000 1.310 160 L HN 0.204 nan 8.230 nan 0.000 0.416 161 P HA 0.226 nan 4.420 nan 0.000 0.281 161 P C -0.353 176.972 177.300 0.042 0.000 1.252 161 P CA -0.183 62.952 63.100 0.057 0.000 0.778 161 P CB 1.052 32.803 31.700 0.085 0.000 0.895 162 I N 3.271 123.885 120.570 0.072 0.000 2.662 162 I HA -0.017 4.154 4.170 0.002 0.000 0.285 162 I C 0.864 176.946 176.117 -0.057 0.000 1.161 162 I CA 0.123 61.411 61.300 -0.019 0.000 1.415 162 I CB 0.353 38.288 38.000 -0.108 0.000 1.385 162 I HN 0.083 nan 8.210 nan 0.000 0.552 163 V N 6.634 126.491 119.914 -0.095 0.000 2.732 163 V HA 0.065 4.186 4.120 0.002 0.000 0.297 163 V C 0.450 176.455 176.094 -0.149 0.000 1.060 163 V CA -0.621 61.562 62.300 -0.195 0.000 1.038 163 V CB 1.293 32.851 31.823 -0.441 0.000 1.003 163 V HN 0.662 nan 8.190 nan 0.000 0.481 164 E N 2.238 122.351 120.200 -0.144 0.000 2.465 164 E HA -0.011 4.341 4.350 0.002 0.000 0.260 164 E C 1.173 177.720 176.600 -0.088 0.000 0.980 164 E CA 0.274 56.617 56.400 -0.095 0.000 0.927 164 E CB 0.409 30.069 29.700 -0.066 0.000 0.934 164 E HN 0.516 nan 8.360 nan 0.000 0.459 165 R N 5.550 126.014 120.500 -0.060 0.000 2.094 165 R HA -0.128 4.214 4.340 0.002 0.000 0.239 165 R C -0.755 175.526 176.300 -0.032 0.000 1.137 165 R CA 1.777 57.852 56.100 -0.041 0.000 0.943 165 R CB -0.790 29.493 30.300 -0.028 0.000 0.850 165 R HN 0.486 nan 8.270 nan 0.000 0.433 166 P HA -0.068 nan 4.420 nan 0.000 0.230 166 P C 0.931 178.236 177.300 0.009 0.000 1.158 166 P CA 1.029 64.124 63.100 -0.008 0.000 0.769 166 P CB 0.131 31.829 31.700 -0.005 0.000 0.807 167 V N -0.789 119.125 119.914 -0.000 0.000 2.500 167 V HA -0.104 4.017 4.120 0.002 0.000 0.243 167 V C 2.967 179.133 176.094 0.120 0.000 1.039 167 V CA 1.253 63.577 62.300 0.041 0.000 1.053 167 V CB -1.790 30.032 31.823 -0.002 0.000 0.695 167 V HN 0.205 nan 8.190 nan 0.000 0.463 168 c N 0.703 119.326 118.600 0.037 0.000 2.418 168 c HA -0.202 4.369 4.570 0.002 0.000 0.280 168 c C 2.867 177.045 174.090 0.145 0.000 1.223 168 c CA 1.848 58.278 56.329 0.169 0.000 1.736 168 c CB -0.972 41.569 42.510 0.052 0.000 2.056 168 c HN 0.540 nan 8.230 nan 0.000 0.459 169 K N 0.359 120.779 120.400 0.033 0.000 2.117 169 K HA -0.257 4.064 4.320 0.002 0.000 0.215 169 K C 1.950 178.574 176.600 0.039 0.000 1.053 169 K CA 2.342 58.628 56.287 -0.001 0.000 0.935 169 K CB -0.653 31.838 32.500 -0.016 0.000 0.719 169 K HN 0.671 nan 8.250 nan 0.000 0.460 170 A N -0.048 122.814 122.820 0.069 0.000 2.178 170 A HA -0.022 4.299 4.320 0.002 0.000 0.211 170 A C 1.901 179.542 177.584 0.095 0.000 1.157 170 A CA 1.244 53.322 52.037 0.069 0.000 0.780 170 A CB -0.127 18.912 19.000 0.065 0.000 0.828 170 A HN 0.445 nan 8.150 nan 0.000 0.476 171 S N -1.306 114.484 115.700 0.149 0.000 2.528 171 S HA 0.136 4.607 4.470 0.002 0.000 0.219 171 S C 0.717 175.390 174.600 0.122 0.000 0.985 171 S CA 0.907 59.202 58.200 0.157 0.000 0.914 171 S CB -0.286 63.078 63.200 0.273 0.000 0.776 171 S HN 0.644 nan 8.310 nan 0.000 0.526 172 T N -0.258 114.378 114.554 0.136 0.000 2.894 172 T HA 0.497 4.848 4.350 0.002 0.000 0.309 172 T C -0.176 174.579 174.700 0.092 0.000 1.208 172 T CA -0.821 61.360 62.100 0.135 0.000 1.016 172 T CB 1.474 70.503 68.868 0.268 0.000 1.192 172 T HN -0.061 nan 8.240 nan 0.000 0.491 173 R N 2.118 122.661 120.500 0.072 0.000 2.313 173 R HA 0.324 4.666 4.340 0.002 0.000 0.199 173 R C 0.423 176.744 176.300 0.035 0.000 0.958 173 R CA -0.008 56.117 56.100 0.042 0.000 1.047 173 R CB -0.838 29.479 30.300 0.028 0.000 0.955 173 R HN 0.638 nan 8.270 nan 0.000 0.481 174 I N 1.645 122.252 120.570 0.062 0.000 2.474 174 I HA 0.095 4.266 4.170 0.002 0.000 0.287 174 I C 0.825 176.912 176.117 -0.050 0.000 1.048 174 I CA -0.670 60.651 61.300 0.035 0.000 1.383 174 I CB 0.704 38.791 38.000 0.144 0.000 1.412 174 I HN -0.239 nan 8.210 nan 0.000 0.531 175 R N 5.714 126.176 120.500 -0.065 0.000 2.502 175 R HA 0.089 4.431 4.340 0.002 0.000 0.292 175 R C -0.568 175.625 176.300 -0.179 0.000 0.998 175 R CA 0.192 56.235 56.100 -0.096 0.000 1.056 175 R CB 0.165 30.419 30.300 -0.077 0.000 0.939 175 R HN 0.396 nan 8.270 nan 0.000 0.411 176 I N 5.667 126.113 120.570 -0.207 0.000 2.269 176 I HA 0.050 4.221 4.170 0.002 0.000 0.293 176 I C 0.864 176.885 176.117 -0.160 0.000 1.106 176 I CA -0.036 61.096 61.300 -0.279 0.000 1.248 176 I CB 0.002 37.819 38.000 -0.305 0.000 1.444 176 I HN 0.763 nan 8.210 nan 0.000 0.497 177 T N 0.945 115.415 114.554 -0.139 0.000 2.748 177 T HA 0.059 4.410 4.350 0.002 0.000 0.304 177 T C 0.957 175.621 174.700 -0.060 0.000 1.041 177 T CA -0.394 61.652 62.100 -0.089 0.000 1.033 177 T CB 1.101 69.919 68.868 -0.084 0.000 0.995 177 T HN 0.419 nan 8.240 nan 0.000 0.536 178 D N 0.225 120.599 120.400 -0.043 0.000 2.384 178 D HA -0.036 4.605 4.640 0.002 0.000 0.222 178 D C 0.794 177.105 176.300 0.018 0.000 0.976 178 D CA 0.640 54.632 54.000 -0.013 0.000 0.915 178 D CB -0.195 40.587 40.800 -0.029 0.000 0.896 178 D HN 0.482 nan 8.370 nan 0.000 0.523 179 N N -0.215 118.482 118.700 -0.004 0.000 2.279 179 N HA 0.137 4.879 4.740 0.002 0.000 0.226 179 N C -0.230 175.349 175.510 0.116 0.000 1.126 179 N CA 0.107 53.166 53.050 0.016 0.000 0.846 179 N CB 0.534 38.977 38.487 -0.073 0.000 1.050 179 N HN 0.247 nan 8.380 nan 0.000 0.502 180 M N 0.079 119.752 119.600 0.122 0.000 2.593 180 M HA 0.523 5.005 4.480 0.002 0.000 0.290 180 M C -1.129 175.232 176.300 0.101 0.000 1.244 180 M CA -1.027 54.284 55.300 0.018 0.000 0.857 180 M CB 2.466 34.987 32.600 -0.132 0.000 1.738 180 M HN -0.026 nan 8.290 nan 0.000 0.461 181 F N -1.156 118.777 119.950 -0.028 0.000 2.726 181 F HA 0.957 5.485 4.527 0.002 0.000 0.324 181 F C -1.539 174.292 175.800 0.050 0.000 1.140 181 F CA -1.339 56.610 58.000 -0.086 0.000 0.964 181 F CB 1.074 39.931 39.000 -0.238 0.000 1.399 181 F HN 0.591 nan 8.300 nan 0.000 0.491 182 c N 1.322 120.073 118.600 0.252 0.000 2.698 182 c HA 0.969 5.541 4.570 0.002 0.000 0.309 182 c C -0.365 173.836 174.090 0.184 0.000 1.186 182 c CA -0.589 55.913 56.329 0.287 0.000 1.474 182 c CB 0.720 43.383 42.510 0.255 0.000 2.020 182 c HN 1.136 nan 8.230 nan 0.000 0.474 183 A N 1.629 124.575 122.820 0.209 0.000 2.449 183 A HA 0.901 5.222 4.320 0.002 0.000 0.302 183 A C -0.974 176.685 177.584 0.125 0.000 1.048 183 A CA -0.390 51.685 52.037 0.063 0.000 0.708 183 A CB 0.644 19.616 19.000 -0.046 0.000 1.274 183 A HN 0.681 nan 8.150 nan 0.000 0.410 184 F N 1.318 121.417 119.950 0.248 0.000 2.375 184 F HA 0.305 4.833 4.527 0.002 0.000 0.313 184 F C 1.781 177.751 175.800 0.283 0.000 1.176 184 F CA -0.648 57.480 58.000 0.214 0.000 1.142 184 F CB 0.852 39.941 39.000 0.149 0.000 1.275 184 F HN 0.594 nan 8.300 nan 0.000 0.544 185 K N 0.514 121.183 120.400 0.448 0.000 2.152 185 K HA -0.120 4.201 4.320 0.002 0.000 0.206 185 K C 0.055 176.806 176.600 0.252 0.000 1.048 185 K CA 0.835 57.335 56.287 0.355 0.000 0.933 185 K CB -0.390 32.251 32.500 0.236 0.000 0.721 185 K HN 0.547 nan 8.250 nan 0.000 0.447 186 K N 0.419 120.683 120.400 -0.226 0.000 6.613 186 K HA -0.220 4.101 4.320 0.002 0.000 0.610 186 K C -0.098 176.485 176.600 -0.028 0.000 2.531 186 K CA 0.862 56.969 56.287 -0.300 0.000 1.926 186 K CB -0.174 31.752 32.500 -0.956 0.000 1.900 186 K HN 0.200 nan 8.250 nan 0.000 0.273 187 R N 1.240 121.839 120.500 0.166 0.000 2.834 187 R HA 0.172 4.513 4.340 0.002 0.000 0.362 187 R C 0.221 176.714 176.300 0.322 0.000 1.147 187 R CA -0.019 56.251 56.100 0.284 0.000 1.125 187 R CB 1.371 31.754 30.300 0.139 0.000 1.361 187 R HN 0.640 nan 8.270 nan 0.000 0.598 188 G N 0.040 109.172 108.800 0.554 0.000 2.398 188 G HA2 0.269 4.231 3.960 0.002 0.000 0.246 188 G HA3 0.269 4.231 3.960 0.002 0.000 0.246 188 G C -0.480 174.514 174.900 0.157 0.000 1.289 188 G CA 0.401 45.720 45.100 0.365 0.000 0.869 188 G HN 0.215 nan 8.290 nan 0.000 0.543 189 D N -0.653 119.798 120.400 0.085 0.000 2.755 189 D HA 0.555 5.196 4.640 0.002 0.000 0.277 189 D C -0.891 175.429 176.300 0.032 0.000 1.261 189 D CA 0.022 54.056 54.000 0.056 0.000 0.759 189 D CB 1.544 42.370 40.800 0.044 0.000 1.279 189 D HN 0.727 nan 8.370 nan 0.000 0.420 190 A N 0.109 122.947 122.820 0.031 0.000 2.380 190 A HA 0.770 5.092 4.320 0.002 0.000 0.315 190 A C -0.290 177.275 177.584 -0.031 0.000 1.101 190 A CA -0.429 51.611 52.037 0.005 0.000 0.771 190 A CB 0.937 19.960 19.000 0.038 0.000 1.287 190 A HN 0.629 nan 8.150 nan 0.000 0.436 191 c N -0.376 118.205 118.600 -0.031 0.000 2.656 191 c HA 0.635 5.206 4.570 0.002 0.000 0.404 191 c C 1.694 175.769 174.090 -0.026 0.000 1.423 191 c CA -0.121 56.181 56.329 -0.045 0.000 1.784 191 c CB 1.232 43.715 42.510 -0.046 0.000 2.093 191 c HN 1.075 nan 8.230 nan 0.000 0.492 192 E N 0.557 120.741 120.200 -0.027 0.000 2.418 192 E HA 0.025 4.376 4.350 0.002 0.000 0.197 192 E C 1.658 178.282 176.600 0.039 0.000 1.026 192 E CA 1.436 57.841 56.400 0.009 0.000 0.862 192 E CB -0.481 29.215 29.700 -0.007 0.000 0.799 192 E HN 0.860 nan 8.360 nan 0.000 0.518 193 G N -0.316 108.503 108.800 0.031 0.000 2.880 193 G HA2 -0.079 3.882 3.960 0.002 0.000 0.209 193 G HA3 -0.079 3.882 3.960 0.002 0.000 0.209 193 G C 0.796 175.745 174.900 0.081 0.000 1.157 193 G CA 0.326 45.461 45.100 0.057 0.000 0.779 193 G HN 0.188 nan 8.290 nan 0.000 0.539 194 D N 0.623 121.055 120.400 0.052 0.000 2.339 194 D HA 0.078 4.719 4.640 0.002 0.000 0.217 194 D C 0.916 177.240 176.300 0.040 0.000 1.050 194 D CA 0.137 54.164 54.000 0.045 0.000 0.856 194 D CB 0.388 41.198 40.800 0.017 0.000 0.922 194 D HN 0.050 nan 8.370 nan 0.000 0.518 195 S N -0.307 115.415 115.700 0.037 0.000 2.558 195 S HA 0.312 4.783 4.470 0.002 0.000 0.288 195 S C 1.579 176.160 174.600 -0.032 0.000 1.318 195 S CA 0.640 58.852 58.200 0.020 0.000 1.056 195 S CB 1.043 64.293 63.200 0.084 0.000 0.853 195 S HN 0.464 nan 8.310 nan 0.000 0.505 196 G N 2.027 110.804 108.800 -0.038 0.000 2.184 196 G HA2 -0.204 3.758 3.960 0.002 0.000 0.264 196 G HA3 -0.204 3.758 3.960 0.002 0.000 0.264 196 G C 0.425 175.363 174.900 0.063 0.000 0.975 196 G CA 0.043 45.132 45.100 -0.018 0.000 0.642 196 G HN 1.101 nan 8.290 nan 0.000 0.536 197 G N 0.064 108.912 108.800 0.081 0.000 2.557 197 G HA2 0.691 4.652 3.960 0.002 0.000 0.292 197 G HA3 0.691 4.652 3.960 0.002 0.000 0.292 197 G C -2.606 172.392 174.900 0.163 0.000 1.237 197 G CA -0.607 44.559 45.100 0.110 0.000 0.978 197 G HN 0.310 nan 8.290 nan 0.000 0.498 198 P HA 0.291 nan 4.420 nan 0.000 0.304 198 P C -1.435 176.037 177.300 0.286 0.000 1.360 198 P CA -0.677 62.565 63.100 0.238 0.000 0.869 198 P CB 1.646 33.469 31.700 0.205 0.000 0.988 199 F N 5.225 125.304 119.950 0.215 0.000 2.404 199 F HA 0.288 4.817 4.527 0.003 0.000 0.359 199 F C -0.726 175.177 175.800 0.171 0.000 1.134 199 F CA -0.175 57.931 58.000 0.177 0.000 1.160 199 F CB 0.365 39.460 39.000 0.159 0.000 1.186 199 F HN 0.024 nan 8.300 nan 0.000 0.526 200 V N 7.412 127.276 119.914 -0.084 0.000 2.630 200 V HA 0.448 4.570 4.120 0.002 0.000 0.305 200 V C 0.074 176.192 176.094 0.040 0.000 1.046 200 V CA -0.878 61.457 62.300 0.060 0.000 0.934 200 V CB 1.860 33.776 31.823 0.155 0.000 1.003 200 V HN 0.730 nan 8.190 nan 0.000 0.451 201 M N 3.440 123.147 119.600 0.178 0.000 2.393 201 M HA 0.490 4.971 4.480 0.002 0.000 0.316 201 M C -0.432 175.836 176.300 -0.053 0.000 1.087 201 M CA -0.523 54.835 55.300 0.096 0.000 0.937 201 M CB 2.222 34.853 32.600 0.053 0.000 1.668 201 M HN 0.527 nan 8.290 nan 0.000 0.438 202 K N 0.839 120.941 120.400 -0.496 0.000 2.098 202 K HA 0.495 4.816 4.320 0.002 0.000 0.261 202 K C -0.217 176.113 176.600 -0.450 0.000 0.987 202 K CA -0.026 55.642 56.287 -1.032 0.000 0.916 202 K CB 1.866 33.404 32.500 -1.603 0.000 1.039 202 K HN 0.786 nan 8.250 nan 0.000 0.455 203 S N 0.997 116.477 115.700 -0.367 0.000 4.337 203 S HA -0.012 4.459 4.470 0.002 0.000 0.207 203 S C 0.816 175.332 174.600 -0.140 0.000 1.031 203 S CA 0.678 58.780 58.200 -0.163 0.000 1.792 203 S CB -0.394 62.787 63.200 -0.031 0.000 0.767 203 S HN 0.969 nan 8.310 nan 0.000 0.736 204 N N 0.780 119.486 118.700 0.009 0.000 2.146 204 N HA -0.405 4.336 4.740 0.002 0.000 0.226 204 N C 0.103 175.625 175.510 0.020 0.000 1.399 204 N CA 1.854 54.923 53.050 0.031 0.000 0.856 204 N CB -1.759 36.769 38.487 0.070 0.000 1.327 204 N HN 0.774 nan 8.380 nan 0.000 0.636 205 N N -1.913 116.776 118.700 -0.018 0.000 2.828 205 N HA -0.208 4.533 4.740 0.002 0.000 0.248 205 N C -0.646 174.812 175.510 -0.086 0.000 1.044 205 N CA 0.953 53.963 53.050 -0.067 0.000 0.851 205 N CB -0.660 37.811 38.487 -0.027 0.000 1.136 205 N HN 0.550 nan 8.380 nan 0.000 0.572 206 R N -0.594 119.876 120.500 -0.051 0.000 2.549 206 R HA 0.435 4.777 4.340 0.002 0.000 0.259 206 R C -0.607 175.576 176.300 -0.195 0.000 1.095 206 R CA -0.270 55.789 56.100 -0.069 0.000 1.148 206 R CB 0.577 30.803 30.300 -0.123 0.000 1.181 206 R HN 0.087 nan 8.270 nan 0.000 0.571 207 W N 0.882 122.074 121.300 -0.180 0.000 2.376 207 W HA 0.323 4.984 4.660 0.002 0.000 0.312 207 W C -0.842 175.425 176.519 -0.420 0.000 1.060 207 W CA -0.154 57.056 57.345 -0.226 0.000 1.221 207 W CB 0.753 30.011 29.460 -0.336 0.000 1.281 207 W HN 0.381 nan 8.180 nan 0.000 0.456 208 Y N 1.651 121.945 120.300 -0.010 0.000 2.341 208 Y HA 0.194 4.745 4.550 0.002 0.000 0.337 208 Y C 0.486 176.386 175.900 0.001 0.000 1.014 208 Y CA -1.149 56.932 58.100 -0.032 0.000 1.111 208 Y CB 1.573 40.023 38.460 -0.017 0.000 1.194 208 Y HN 0.318 nan 8.280 nan 0.000 0.462 209 Q N 3.528 123.391 119.800 0.105 0.000 2.452 209 Q HA 0.114 4.455 4.340 0.002 0.000 0.230 209 Q C 0.334 176.497 176.000 0.272 0.000 1.180 209 Q CA -0.168 55.716 55.803 0.134 0.000 0.914 209 Q CB 0.372 29.148 28.738 0.064 0.000 1.408 209 Q HN 0.746 nan 8.270 nan 0.000 0.520 210 M N 1.473 121.283 119.600 0.350 0.000 2.200 210 M HA 0.157 4.638 4.480 0.002 0.000 0.265 210 M C 0.895 177.482 176.300 0.479 0.000 1.066 210 M CA 1.079 56.594 55.300 0.358 0.000 1.127 210 M CB -0.592 32.187 32.600 0.298 0.000 1.379 210 M HN 0.615 nan 8.290 nan 0.000 0.420 211 G N -0.670 108.505 108.800 0.625 0.000 2.798 211 G HA2 0.715 4.676 3.960 0.002 0.000 0.286 211 G HA3 0.715 4.676 3.960 0.002 0.000 0.286 211 G C -1.363 173.793 174.900 0.427 0.000 1.389 211 G CA -0.575 44.874 45.100 0.580 0.000 0.894 211 G HN 0.139 nan 8.290 nan 0.000 0.488 212 I N 0.604 121.353 120.570 0.297 0.000 2.534 212 I HA 0.216 4.387 4.170 0.002 0.000 0.288 212 I C -0.252 175.953 176.117 0.148 0.000 1.077 212 I CA -0.899 60.536 61.300 0.226 0.000 1.051 212 I CB 2.409 40.494 38.000 0.142 0.000 1.234 212 I HN 0.134 nan 8.210 nan 0.000 0.425 213 V N 5.475 125.471 119.914 0.137 0.000 2.434 213 V HA -0.048 4.074 4.120 0.002 0.000 0.281 213 V C 1.023 177.051 176.094 -0.111 0.000 1.005 213 V CA 0.719 62.946 62.300 -0.122 0.000 1.089 213 V CB 0.740 32.548 31.823 -0.025 0.000 0.978 213 V HN 0.946 nan 8.190 nan 0.000 0.474 214 S N 3.921 119.495 115.700 -0.208 0.000 2.433 214 S HA 0.408 4.880 4.470 0.002 0.000 0.216 214 S C 0.781 175.372 174.600 -0.015 0.000 1.031 214 S CA 0.589 58.791 58.200 0.004 0.000 0.931 214 S CB 0.274 63.489 63.200 0.025 0.000 0.875 214 S HN 0.977 nan 8.310 nan 0.000 0.553 215 A N 1.053 123.746 122.820 -0.212 0.000 2.522 215 A HA 0.697 5.018 4.320 0.002 0.000 0.285 215 A C 0.119 177.422 177.584 -0.469 0.000 1.198 215 A CA -0.288 51.554 52.037 -0.324 0.000 0.742 215 A CB 0.702 19.481 19.000 -0.368 0.000 1.176 215 A HN 0.542 nan 8.150 nan 0.000 0.444 216 G N 0.913 109.531 108.800 -0.304 0.000 2.539 216 G HA2 0.613 4.574 3.960 0.002 0.000 0.258 216 G HA3 0.613 4.574 3.960 0.002 0.000 0.258 216 G C 0.358 175.112 174.900 -0.243 0.000 1.202 216 G CA 0.366 45.315 45.100 -0.252 0.000 0.851 216 G HN 1.380 nan 8.290 nan 0.000 0.556 220 c N -0.862 117.704 118.600 -0.057 0.000 5.885 220 c HA -0.300 4.271 4.570 0.002 0.000 0.328 220 c C 2.432 176.463 174.090 -0.100 0.000 2.433 220 c CA 2.142 58.424 56.329 -0.078 0.000 2.197 220 c CB -1.330 41.128 42.510 -0.086 0.000 3.236 220 c HN 1.489 nan 8.230 nan 0.000 0.260 221 R N 1.085 121.520 120.500 -0.109 0.000 3.678 221 R HA -0.299 4.042 4.340 0.002 0.000 0.280 221 R C 1.041 177.283 176.300 -0.097 0.000 1.093 221 R CA 2.485 58.520 56.100 -0.107 0.000 1.396 221 R CB -1.159 29.060 30.300 -0.135 0.000 1.839 221 R HN 0.898 nan 8.270 nan 0.000 0.523 222 K N -2.568 117.779 120.400 -0.088 0.000 3.013 222 K HA -0.219 4.102 4.320 0.002 0.000 0.275 222 K C 0.818 177.369 176.600 -0.081 0.000 1.086 222 K CA 1.354 57.599 56.287 -0.070 0.000 0.814 222 K CB -2.182 30.287 32.500 -0.052 0.000 1.212 222 K HN 0.593 nan 8.250 nan 0.000 0.468 223 G N 0.876 109.611 108.800 -0.109 0.000 2.653 223 G HA2 0.198 4.159 3.960 0.002 0.000 0.265 223 G HA3 0.198 4.159 3.960 0.002 0.000 0.265 223 G C 0.909 175.715 174.900 -0.156 0.000 1.237 223 G CA -0.118 44.905 45.100 -0.128 0.000 0.946 223 G HN 0.074 nan 8.290 nan 0.000 0.522 224 K N -1.208 119.078 120.400 -0.191 0.000 1.995 224 K HA 0.134 4.455 4.320 0.002 0.000 0.207 224 K C -0.262 176.022 176.600 -0.526 0.000 1.041 224 K CA 1.123 57.175 56.287 -0.392 0.000 0.942 224 K CB -0.069 32.153 32.500 -0.463 0.000 0.731 224 K HN 0.490 nan 8.250 nan 0.000 0.439 225 Y N -0.683 119.648 120.300 0.052 0.000 2.462 225 Y HA 0.503 5.054 4.550 0.001 0.000 0.346 225 Y C 0.529 176.426 175.900 -0.005 0.000 0.976 225 Y CA -1.712 56.432 58.100 0.073 0.000 1.044 225 Y CB 1.470 40.018 38.460 0.147 0.000 1.230 225 Y HN 0.032 nan 8.280 nan 0.000 0.455 226 G N 1.457 110.349 108.800 0.152 0.000 2.569 226 G HA2 0.422 4.384 3.960 0.002 0.000 0.249 226 G HA3 0.422 4.384 3.960 0.002 0.000 0.249 226 G C -1.098 173.840 174.900 0.062 0.000 1.216 226 G CA -0.464 44.569 45.100 -0.111 0.000 0.845 226 G HN 0.517 nan 8.290 nan 0.000 0.568 227 F N -0.329 119.441 119.950 -0.299 0.000 2.469 227 F HA 0.456 4.982 4.527 -0.002 0.000 0.332 227 F C -0.703 174.658 175.800 -0.732 0.000 1.103 227 F CA -0.926 56.879 58.000 -0.324 0.000 0.979 227 F CB 2.071 40.948 39.000 -0.205 0.000 1.137 227 F HN 0.260 nan 8.300 nan 0.000 0.463 228 Y N 0.293 120.386 120.300 -0.344 0.000 2.409 228 Y HA 0.299 4.850 4.550 0.002 0.000 0.343 228 Y C 0.227 175.781 175.900 -0.577 0.000 0.973 228 Y CA -1.141 56.577 58.100 -0.638 0.000 1.064 228 Y CB 2.062 39.697 38.460 -1.375 0.000 1.207 228 Y HN 0.438 nan 8.280 nan 0.000 0.452 229 T N 3.208 117.674 114.554 -0.146 0.000 2.834 229 T HA -0.018 4.333 4.350 0.002 0.000 0.298 229 T C -0.356 174.405 174.700 0.102 0.000 0.966 229 T CA -0.073 62.013 62.100 -0.023 0.000 1.141 229 T CB -0.312 68.571 68.868 0.024 0.000 0.905 229 T HN 0.414 nan 8.240 nan 0.000 0.535 230 H N 4.198 123.310 119.070 0.071 0.000 2.944 230 H HA 0.216 4.773 4.556 0.002 0.000 0.278 230 H C 0.713 176.171 175.328 0.216 0.000 1.083 230 H CA -0.753 55.465 56.048 0.282 0.000 1.479 230 H CB 0.169 30.083 29.762 0.254 0.000 1.486 230 H HN 0.354 nan 8.280 nan 0.000 0.493 231 V N 6.388 126.670 119.914 0.613 0.000 2.379 231 V HA -0.190 3.931 4.120 0.002 0.000 0.243 231 V C 2.174 178.459 176.094 0.319 0.000 1.035 231 V CA 1.291 63.818 62.300 0.379 0.000 1.035 231 V CB -0.889 31.144 31.823 0.350 0.000 0.673 231 V HN 0.651 nan 8.190 nan 0.000 0.457 232 F N 1.917 122.017 119.950 0.250 0.000 2.063 232 F HA -0.237 4.291 4.527 0.002 0.000 0.298 232 F C 2.608 178.393 175.800 -0.026 0.000 1.109 232 F CA 1.794 59.856 58.000 0.103 0.000 1.212 232 F CB -0.547 38.519 39.000 0.110 0.000 0.973 232 F HN -0.029 nan 8.300 nan 0.000 0.480 233 R N 0.042 120.213 120.500 -0.548 0.000 2.153 233 R HA -0.198 4.143 4.340 0.002 0.000 0.252 233 R C 1.655 177.748 176.300 -0.345 0.000 1.158 233 R CA 1.413 57.149 56.100 -0.606 0.000 0.975 233 R CB -1.206 28.780 30.300 -0.523 0.000 0.871 233 R HN 0.313 nan 8.270 nan 0.000 0.450 234 L N 0.591 121.734 121.223 -0.132 0.000 2.848 234 L HA 0.154 4.496 4.340 0.002 0.000 0.240 234 L C 1.798 178.751 176.870 0.138 0.000 1.232 234 L CA 0.457 55.324 54.840 0.045 0.000 1.031 234 L CB 0.061 42.184 42.059 0.106 0.000 1.338 234 L HN -0.037 nan 8.230 nan 0.000 0.509 235 K N -0.023 120.377 120.400 0.001 0.000 2.057 235 K HA -0.141 4.181 4.320 0.002 0.000 0.206 235 K C 2.055 178.684 176.600 0.047 0.000 1.050 235 K CA 1.249 57.577 56.287 0.068 0.000 0.935 235 K CB 0.199 32.776 32.500 0.128 0.000 0.715 235 K HN 0.288 nan 8.250 nan 0.000 0.439 236 R N -0.693 119.814 120.500 0.012 0.000 2.091 236 R HA -0.198 4.144 4.340 0.002 0.000 0.238 236 R C 2.090 178.416 176.300 0.044 0.000 1.136 236 R CA 1.827 57.935 56.100 0.013 0.000 0.959 236 R CB -0.859 29.445 30.300 0.007 0.000 0.856 236 R HN 0.382 nan 8.270 nan 0.000 0.437 237 W N 1.934 123.224 121.300 -0.017 0.000 2.363 237 W HA -0.062 4.600 4.660 0.004 0.000 0.296 237 W C 1.606 178.098 176.519 -0.045 0.000 1.212 237 W CA 1.140 58.477 57.345 -0.013 0.000 1.260 237 W CB -0.161 29.363 29.460 0.105 0.000 1.131 237 W HN -0.052 nan 8.180 nan 0.000 0.530 238 I N 0.496 121.017 120.570 -0.083 0.000 2.076 238 I HA -0.424 3.747 4.170 0.002 0.000 0.237 238 I C 2.829 178.675 176.117 -0.453 0.000 1.059 238 I CA 1.957 63.055 61.300 -0.337 0.000 1.317 238 I CB -1.105 36.859 38.000 -0.059 0.000 1.037 238 I HN 0.039 nan 8.210 nan 0.000 0.398 239 Q N 0.592 120.235 119.800 -0.262 0.000 2.084 239 Q HA -0.368 3.974 4.340 0.002 0.000 0.215 239 Q C 2.311 178.110 176.000 -0.334 0.000 1.020 239 Q CA 2.481 58.134 55.803 -0.249 0.000 0.887 239 Q CB -0.293 28.362 28.738 -0.139 0.000 0.975 239 Q HN 0.391 nan 8.270 nan 0.000 0.413 240 K N -0.278 119.918 120.400 -0.340 0.000 2.097 240 K HA -0.106 4.215 4.320 0.002 0.000 0.205 240 K C 2.021 178.327 176.600 -0.490 0.000 1.050 240 K CA 0.881 56.959 56.287 -0.349 0.000 0.938 240 K CB 0.083 32.428 32.500 -0.259 0.000 0.718 240 K HN 0.031 nan 8.250 nan 0.000 0.442 241 V N 1.268 120.781 119.914 -0.668 0.000 2.261 241 V HA -0.270 3.852 4.120 0.002 0.000 0.246 241 V C 2.130 177.871 176.094 -0.588 0.000 1.047 241 V CA 1.767 63.661 62.300 -0.676 0.000 1.015 241 V CB -0.281 30.963 31.823 -0.963 0.000 0.642 241 V HN 0.261 nan 8.190 nan 0.000 0.446 242 I N 0.099 120.231 120.570 -0.730 0.000 2.127 242 I HA -0.262 3.909 4.170 0.002 0.000 0.241 242 I C 2.230 178.162 176.117 -0.309 0.000 1.075 242 I CA 1.865 62.759 61.300 -0.676 0.000 1.334 242 I CB -0.656 36.898 38.000 -0.744 0.000 1.040 242 I HN 0.314 nan 8.210 nan 0.000 0.405 243 D N 0.219 120.427 120.400 -0.320 0.000 2.156 243 D HA -0.291 4.350 4.640 0.002 0.000 0.190 243 D C 2.151 178.248 176.300 -0.338 0.000 0.998 243 D CA 1.607 55.451 54.000 -0.259 0.000 0.842 243 D CB -0.568 40.083 40.800 -0.249 0.000 0.974 243 D HN 0.333 nan 8.370 nan 0.000 0.447 244 Q N -1.091 118.372 119.800 -0.563 0.000 2.096 244 Q HA -0.150 4.191 4.340 0.002 0.000 0.208 244 Q C 1.011 176.440 176.000 -0.952 0.000 0.993 244 Q CA 1.669 56.903 55.803 -0.949 0.000 0.862 244 Q CB -0.050 27.753 28.738 -1.559 0.000 0.915 244 Q HN 0.362 nan 8.270 nan 0.000 0.416 245 F N -1.900 118.002 119.950 -0.080 0.000 2.825 245 F HA 0.395 4.923 4.527 0.002 0.000 0.322 245 F C 0.960 176.910 175.800 0.250 0.000 1.127 245 F CA -0.321 57.714 58.000 0.058 0.000 1.164 245 F CB -0.282 38.733 39.000 0.025 0.000 1.101 245 F HN -0.039 nan 8.300 nan 0.000 0.529 246 G N 0.000 109.008 108.800 0.347 0.000 5.446 246 G HA2 0.000 3.961 3.960 0.002 0.000 0.244 246 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 246 G CA 0.000 45.382 45.100 0.471 0.000 0.502 246 G HN 0.000 nan 8.290 nan 0.000 0.925