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_J DATA FIRST_RESID 2 DATA SEQUENCE TLHKERRIGR LSVLLLLNEA 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 0.000 174.719 174.700 0.032 0.000 1.109 2 T CA 0.000 62.220 62.100 0.200 0.000 1.349 2 T CB 0.000 68.927 68.868 0.098 0.000 0.612 3 L N 3.571 124.698 121.223 -0.159 0.000 2.534 3 L HA 0.141 4.482 4.340 0.002 0.000 0.271 3 L C 0.859 177.664 176.870 -0.108 0.000 1.178 3 L CA 0.022 54.677 54.840 -0.308 0.000 0.907 3 L CB 0.089 41.984 42.059 -0.273 0.000 1.164 3 L HN 0.622 nan 8.230 nan 0.000 0.482 4 H N 4.548 123.516 119.070 -0.171 0.000 2.652 4 H HA 0.126 4.683 4.556 0.002 0.000 0.298 4 H C 0.792 176.091 175.328 -0.049 0.000 1.076 4 H CA 0.093 56.100 56.048 -0.068 0.000 1.360 4 H CB 1.320 31.064 29.762 -0.031 0.000 1.421 4 H HN 0.703 nan 8.280 nan 0.000 0.464 5 K N 3.993 124.231 120.400 -0.270 0.000 2.520 5 K HA -0.110 4.211 4.320 0.002 0.000 0.197 5 K C 1.322 177.858 176.600 -0.108 0.000 1.043 5 K CA 1.778 57.960 56.287 -0.176 0.000 0.944 5 K CB -0.185 32.208 32.500 -0.178 0.000 0.770 5 K HN 0.798 nan 8.250 nan 0.000 0.480 6 E N -0.820 119.346 120.200 -0.057 0.000 2.490 6 E HA 0.075 4.426 4.350 0.002 0.000 0.209 6 E C 0.723 177.513 176.600 0.317 0.000 0.971 6 E CA 0.015 56.507 56.400 0.152 0.000 0.988 6 E CB 0.656 30.472 29.700 0.192 0.000 1.029 6 E HN 0.645 nan 8.360 nan 0.000 0.496 7 R N 0.879 121.645 120.500 0.443 0.000 2.772 7 R HA 0.375 4.716 4.340 0.002 0.000 0.358 7 R C -0.477 176.002 176.300 0.297 0.000 1.143 7 R CA -0.447 55.938 56.100 0.474 0.000 1.153 7 R CB 0.132 30.735 30.300 0.505 0.000 1.329 7 R HN -0.207 nan 8.270 nan 0.000 0.615 8 R N 1.178 121.729 120.500 0.085 0.000 2.309 8 R HA 0.141 4.482 4.340 0.002 0.000 0.331 8 R C 1.227 177.436 176.300 -0.152 0.000 1.116 8 R CA -0.097 55.973 56.100 -0.050 0.000 0.970 8 R CB 0.541 30.799 30.300 -0.070 0.000 1.024 8 R HN 0.383 nan 8.270 nan 0.000 0.472 9 I N 2.337 122.796 120.570 -0.185 0.000 2.264 9 I HA -0.243 3.928 4.170 0.002 0.000 0.248 9 I C 1.886 177.855 176.117 -0.245 0.000 1.111 9 I CA 1.828 62.910 61.300 -0.363 0.000 1.382 9 I CB 0.007 37.926 38.000 -0.136 0.000 1.060 9 I HN 0.778 nan 8.210 nan 0.000 0.418 10 G N 0.171 108.892 108.800 -0.133 0.000 2.414 10 G HA2 -0.273 3.688 3.960 0.002 0.000 0.215 10 G HA3 -0.273 3.688 3.960 0.002 0.000 0.215 10 G C 1.762 176.623 174.900 -0.065 0.000 1.188 10 G CA 0.703 45.761 45.100 -0.071 0.000 0.783 10 G HN 0.340 nan 8.290 nan 0.000 0.537 11 R N -0.568 119.886 120.500 -0.076 0.000 2.081 11 R HA -0.018 4.324 4.340 0.002 0.000 0.235 11 R C 2.483 178.728 176.300 -0.092 0.000 1.131 11 R CA 1.035 57.098 56.100 -0.061 0.000 0.960 11 R CB -0.317 29.946 30.300 -0.062 0.000 0.856 11 R HN 0.296 nan 8.270 nan 0.000 0.436 12 L N 0.648 121.771 121.223 -0.166 0.000 2.046 12 L HA -0.148 4.194 4.340 0.002 0.000 0.208 12 L C 2.566 179.318 176.870 -0.198 0.000 1.077 12 L CA 2.139 56.848 54.840 -0.219 0.000 0.747 12 L CB -0.737 41.078 42.059 -0.407 0.000 0.896 12 L HN 0.307 nan 8.230 nan 0.000 0.432 13 S N -1.976 113.602 115.700 -0.202 0.000 2.423 13 S HA -0.102 4.370 4.470 0.002 0.000 0.231 13 S C 1.935 176.497 174.600 -0.063 0.000 1.014 13 S CA 1.095 59.212 58.200 -0.137 0.000 0.965 13 S CB -0.782 62.345 63.200 -0.122 0.000 0.785 13 S HN 0.172 nan 8.310 nan 0.000 0.495 14 V N 1.850 121.748 119.914 -0.026 0.000 2.407 14 V HA 0.036 4.157 4.120 0.002 0.000 0.245 14 V C 2.496 178.596 176.094 0.011 0.000 1.041 14 V CA 1.265 63.598 62.300 0.055 0.000 1.040 14 V CB -0.752 31.177 31.823 0.178 0.000 0.671 14 V HN 0.431 nan 8.190 nan 0.000 0.455 15 L N -0.516 120.690 121.223 -0.029 0.000 2.083 15 L HA -0.188 4.153 4.340 0.002 0.000 0.209 15 L C 2.446 179.286 176.870 -0.049 0.000 1.083 15 L CA 1.357 56.169 54.840 -0.047 0.000 0.752 15 L CB -0.515 41.511 42.059 -0.054 0.000 0.899 15 L HN 0.355 nan 8.230 nan 0.000 0.433 16 L N -0.451 120.739 121.223 -0.056 0.000 2.056 16 L HA -0.201 4.140 4.340 0.002 0.000 0.207 16 L C 2.275 179.121 176.870 -0.039 0.000 1.078 16 L CA 1.535 56.344 54.840 -0.052 0.000 0.749 16 L CB -0.301 41.718 42.059 -0.067 0.000 0.901 16 L HN 0.114 nan 8.230 nan 0.000 0.433 17 L N -0.642 120.564 121.223 -0.028 0.000 2.072 17 L HA -0.046 4.295 4.340 0.002 0.000 0.205 17 L C 1.774 178.641 176.870 -0.005 0.000 1.079 17 L CA 1.558 56.397 54.840 -0.003 0.000 0.752 17 L CB -0.469 41.608 42.059 0.029 0.000 0.906 17 L HN 0.220 nan 8.230 nan 0.000 0.436 18 L N 0.134 121.320 121.223 -0.061 0.000 2.747 18 L HA 0.052 4.393 4.340 0.002 0.000 0.248 18 L C -0.109 176.704 176.870 -0.095 0.000 1.191 18 L CA 0.010 54.753 54.840 -0.162 0.000 1.003 18 L CB -1.035 40.894 42.059 -0.217 0.000 1.235 18 L HN 0.365 nan 8.230 nan 0.000 0.426 19 N N -0.984 117.689 118.700 -0.044 0.000 2.469 19 N HA 0.298 5.039 4.740 0.002 0.000 0.286 19 N C -0.175 175.327 175.510 -0.013 0.000 1.275 19 N CA -0.536 52.495 53.050 -0.032 0.000 0.790 19 N CB 1.351 39.818 38.487 -0.033 0.000 1.446 19 N HN -0.036 nan 8.380 nan 0.000 0.501 20 E N -0.509 119.683 120.200 -0.012 0.000 2.759 20 E HA 0.390 4.741 4.350 0.002 0.000 0.220 20 E C -0.442 176.153 176.600 -0.008 0.000 0.974 20 E CA -0.509 55.888 56.400 -0.006 0.000 1.148 20 E CB 0.651 30.350 29.700 -0.001 0.000 1.059 20 E HN 0.487 nan 8.360 nan 0.000 0.493 27 V N 3.102 123.023 119.914 0.012 0.000 2.427 27 V HA -0.257 3.864 4.120 0.002 0.000 0.248 27 V C 2.574 178.695 176.094 0.045 0.000 1.051 27 V CA 2.540 64.856 62.300 0.026 0.000 1.048 27 V CB -0.490 31.342 31.823 0.015 0.000 0.666 27 V HN 0.844 nan 8.190 nan 0.000 0.456 28 E N 1.439 121.659 120.200 0.034 0.000 2.118 28 E HA -0.267 4.084 4.350 0.002 0.000 0.195 28 E C 2.002 178.631 176.600 0.049 0.000 0.992 28 E CA 1.918 58.340 56.400 0.036 0.000 0.804 28 E CB -0.348 29.366 29.700 0.025 0.000 0.741 28 E HN 0.661 nan 8.360 nan 0.000 0.458 29 E N 1.906 122.138 120.200 0.052 0.000 2.158 29 E HA 0.048 4.399 4.350 0.002 0.000 0.191 29 E C 2.106 178.772 176.600 0.110 0.000 0.982 29 E CA 0.906 57.345 56.400 0.065 0.000 0.823 29 E CB -0.699 29.032 29.700 0.052 0.000 0.766 29 E HN 0.328 nan 8.360 nan 0.000 0.468 30 L N -0.024 121.277 121.223 0.131 0.000 2.109 30 L HA -0.051 4.291 4.340 0.002 0.000 0.207 30 L C 2.684 179.725 176.870 0.284 0.000 1.086 30 L CA 1.414 56.406 54.840 0.253 0.000 0.760 30 L CB -0.131 42.024 42.059 0.161 0.000 0.910 30 L HN 0.344 nan 8.230 nan 0.000 0.437 31 E N 0.163 120.462 120.200 0.165 0.000 2.150 31 E HA -0.205 4.146 4.350 0.002 0.000 0.193 31 E C 2.504 179.150 176.600 0.075 0.000 0.985 31 E CA 1.108 57.579 56.400 0.119 0.000 0.814 31 E CB -0.114 29.635 29.700 0.081 0.000 0.752 31 E HN 0.458 nan 8.360 nan 0.000 0.466 32 R N 1.452 121.995 120.500 0.072 0.000 2.293 32 R HA -0.107 4.234 4.340 0.002 0.000 0.219 32 R C 0.862 177.180 176.300 0.029 0.000 1.091 32 R CA 1.864 57.990 56.100 0.045 0.000 1.004 32 R CB -0.861 29.466 30.300 0.045 0.000 0.865 32 R HN 0.152 nan 8.270 nan 0.000 0.469 33 D N -2.080 118.344 120.400 0.040 0.000 2.428 33 D HA 0.366 5.007 4.640 0.002 0.000 0.272 33 D C 1.702 177.913 176.300 -0.148 0.000 1.195 33 D CA 0.870 54.839 54.000 -0.051 0.000 1.105 33 D CB 0.012 40.809 40.800 -0.004 0.000 1.109 33 D HN 0.175 nan 8.370 nan 0.000 0.433 34 G N -1.346 107.235 108.800 -0.365 0.000 2.944 34 G HA2 0.068 4.030 3.960 0.002 0.000 0.220 34 G HA3 0.068 4.030 3.960 0.002 0.000 0.220 34 G C -0.574 174.159 174.900 -0.277 0.000 1.100 34 G CA -0.473 44.408 45.100 -0.365 0.000 0.780 34 G HN 0.166 nan 8.290 nan 0.000 0.539 35 W N 1.776 123.094 121.300 0.029 0.000 2.303 35 W HA 0.494 5.156 4.660 0.003 0.000 0.318 35 W C 0.228 176.768 176.519 0.035 0.000 1.362 35 W CA -0.803 56.564 57.345 0.037 0.000 1.234 35 W CB 0.757 30.238 29.460 0.034 0.000 1.248 35 W HN -0.213 nan 8.180 nan 0.000 0.546 36 K N 2.779 123.348 120.400 0.281 0.000 2.284 36 K HA 0.358 4.679 4.320 0.002 0.000 0.287 36 K C -0.594 176.114 176.600 0.179 0.000 1.081 36 K CA -0.365 56.031 56.287 0.181 0.000 0.910 36 K CB 0.651 33.232 32.500 0.135 0.000 1.088 36 K HN 0.217 nan 8.250 nan 0.000 0.478 37 V N 2.540 122.536 119.914 0.137 0.000 2.581 37 V HA 0.460 4.582 4.120 0.002 0.000 0.303 37 V C -0.641 175.491 176.094 0.065 0.000 1.041 37 V CA -0.963 61.395 62.300 0.097 0.000 0.907 37 V CB 1.688 33.559 31.823 0.079 0.000 0.994 37 V HN 0.878 nan 8.190 nan 0.000 0.442 38 C N 5.947 125.276 119.300 0.048 0.000 2.607 38 C HA 0.693 5.154 4.460 0.002 0.000 0.350 38 C C -0.914 174.047 174.990 -0.048 0.000 1.101 38 C CA -0.444 58.590 59.018 0.027 0.000 1.282 38 C CB -0.042 27.750 27.740 0.087 0.000 1.825 38 C HN 0.909 nan 8.230 nan 0.000 0.460 39 L N 5.395 126.536 121.223 -0.136 0.000 2.331 39 L HA 0.935 5.276 4.340 0.002 0.000 0.275 39 L C 0.721 177.284 176.870 -0.512 0.000 1.022 39 L CA 0.159 54.822 54.840 -0.295 0.000 0.812 39 L CB 1.932 43.879 42.059 -0.186 0.000 1.257 39 L HN 0.928 nan 8.230 nan 0.000 0.435 40 G N 1.272 109.492 108.800 -0.966 0.000 2.576 40 G HA2 0.557 4.518 3.960 0.002 0.000 0.290 40 G HA3 0.557 4.518 3.960 0.002 0.000 0.290 40 G C -2.108 172.321 174.900 -0.786 0.000 1.442 40 G CA -0.696 43.811 45.100 -0.988 0.000 0.792 40 G HN 0.569 nan 8.290 nan 0.000 0.491 41 K N -1.291 118.958 120.400 -0.251 0.000 2.427 41 K HA 0.813 5.134 4.320 0.002 0.000 0.252 41 K C -1.763 174.916 176.600 0.132 0.000 0.931 41 K CA -1.051 55.229 56.287 -0.011 0.000 0.793 41 K CB 2.909 35.389 32.500 -0.032 0.000 1.211 41 K HN 0.963 nan 8.250 nan 0.000 0.426 42 V N 1.335 121.350 119.914 0.168 0.000 2.668 42 V HA 0.767 4.888 4.120 0.002 0.000 0.304 42 V C -1.120 174.993 176.094 0.032 0.000 1.071 42 V CA -0.097 62.267 62.300 0.106 0.000 0.894 42 V CB 1.777 33.670 31.823 0.118 0.000 1.008 42 V HN 0.989 nan 8.190 nan 0.000 0.425 43 G N 3.627 112.428 108.800 0.001 0.000 2.502 43 G HA2 0.656 4.617 3.960 0.002 0.000 0.311 43 G HA3 0.656 4.617 3.960 0.002 0.000 0.311 43 G C -0.778 174.098 174.900 -0.041 0.000 1.270 43 G CA -0.028 45.057 45.100 -0.025 0.000 0.948 43 G HN 1.120 nan 8.290 nan 0.000 0.487 44 S N 1.477 117.142 115.700 -0.059 0.000 2.596 44 S HA 0.522 4.993 4.470 0.002 0.000 0.270 44 S C 0.588 175.144 174.600 -0.074 0.000 1.155 44 S CA -0.663 57.492 58.200 -0.076 0.000 0.827 44 S CB 1.398 64.530 63.200 -0.114 0.000 1.130 44 S HN 0.788 nan 8.310 nan 0.000 0.467 45 M N 0.666 120.224 119.600 -0.070 0.000 2.404 45 M HA 0.556 5.037 4.480 0.002 0.000 0.271 45 M C -0.949 175.315 176.300 -0.059 0.000 1.128 45 M CA -0.187 55.079 55.300 -0.056 0.000 0.982 45 M CB 0.099 32.677 32.600 -0.037 0.000 1.445 45 M HN 0.171 nan 8.290 nan 0.000 0.495 46 D N 1.628 121.965 120.400 -0.104 0.000 2.492 46 D HA 0.437 5.078 4.640 0.002 0.000 0.248 46 D C 0.537 176.728 176.300 -0.181 0.000 1.101 46 D CA -0.138 53.784 54.000 -0.130 0.000 0.840 46 D CB 2.225 42.877 40.800 -0.247 0.000 1.209 46 D HN 0.205 nan 8.370 nan 0.000 0.524 47 A N 2.395 125.164 122.820 -0.085 0.000 1.972 47 A HA -0.234 4.087 4.320 0.002 0.000 0.219 47 A C 1.654 179.185 177.584 -0.087 0.000 1.169 47 A CA 1.648 53.632 52.037 -0.087 0.000 0.635 47 A CB -0.879 18.090 19.000 -0.053 0.000 0.810 47 A HN 0.787 nan 8.150 nan 0.000 0.446 48 H N -1.197 117.843 119.070 -0.050 0.000 2.491 48 H HA 0.111 4.669 4.556 0.003 0.000 0.290 48 H C 1.636 176.939 175.328 -0.040 0.000 1.050 48 H CA 1.606 57.633 56.048 -0.035 0.000 1.309 48 H CB -0.146 29.608 29.762 -0.013 0.000 1.392 48 H HN 0.417 nan 8.280 nan 0.000 0.554 49 K N 0.415 120.460 120.400 -0.591 0.000 2.305 49 K HA 0.029 4.351 4.320 0.002 0.000 0.199 49 K C 1.865 178.339 176.600 -0.211 0.000 1.047 49 K CA 0.798 56.856 56.287 -0.381 0.000 0.976 49 K CB 0.388 32.644 32.500 -0.406 0.000 0.765 49 K HN 0.181 nan 8.250 nan 0.000 0.474 50 V N 1.510 121.301 119.914 -0.206 0.000 2.323 50 V HA -0.197 3.924 4.120 0.002 0.000 0.244 50 V C 2.077 178.027 176.094 -0.241 0.000 1.041 50 V CA 1.457 63.634 62.300 -0.205 0.000 1.025 50 V CB -0.322 31.390 31.823 -0.186 0.000 0.656 50 V HN 0.221 nan 8.190 nan 0.000 0.451 51 I N 0.888 121.348 120.570 -0.183 0.000 2.226 51 I HA -0.217 3.954 4.170 0.002 0.000 0.245 51 I C 2.661 178.715 176.117 -0.106 0.000 1.100 51 I CA 1.584 62.789 61.300 -0.159 0.000 1.374 51 I CB -0.619 37.326 38.000 -0.092 0.000 1.057 51 I HN 0.263 nan 8.210 nan 0.000 0.413 52 A N 0.642 123.427 122.820 -0.059 0.000 1.969 52 A HA -0.085 4.236 4.320 0.002 0.000 0.218 52 A C 2.506 180.060 177.584 -0.051 0.000 1.169 52 A CA 1.717 53.743 52.037 -0.019 0.000 0.635 52 A CB -0.710 18.303 19.000 0.022 0.000 0.810 52 A HN 0.431 nan 8.150 nan 0.000 0.445 53 A N -0.240 122.515 122.820 -0.108 0.000 1.929 53 A HA 0.055 4.377 4.320 0.002 0.000 0.216 53 A C 2.022 179.502 177.584 -0.174 0.000 1.176 53 A CA 1.306 53.291 52.037 -0.088 0.000 0.628 53 A CB -0.463 18.493 19.000 -0.072 0.000 0.816 53 A HN 0.483 nan 8.150 nan 0.000 0.444 54 I N -0.828 119.481 120.570 -0.435 0.000 2.617 54 I HA -0.144 4.027 4.170 0.002 0.000 0.256 54 I C 2.422 178.454 176.117 -0.141 0.000 1.167 54 I CA 1.100 62.071 61.300 -0.548 0.000 1.469 54 I CB -0.199 37.379 38.000 -0.704 0.000 1.098 54 I HN 0.500 nan 8.210 nan 0.000 0.436 55 E N 1.184 121.330 120.200 -0.090 0.000 2.001 55 E HA -0.199 4.152 4.350 0.002 0.000 0.195 55 E C 1.575 178.193 176.600 0.030 0.000 1.002 55 E CA 1.948 58.343 56.400 -0.009 0.000 0.819 55 E CB 0.071 29.781 29.700 0.016 0.000 0.769 55 E HN 0.312 nan 8.360 nan 0.000 0.454 56 T N 0.316 114.893 114.554 0.038 0.000 3.129 56 T HA 0.223 4.574 4.350 0.002 0.000 0.251 56 T C 1.174 175.916 174.700 0.070 0.000 1.117 56 T CA 0.432 62.563 62.100 0.051 0.000 1.034 56 T CB 0.392 69.286 68.868 0.044 0.000 0.968 56 T HN 0.252 nan 8.240 nan 0.000 0.526 57 A N 1.204 124.083 122.820 0.100 0.000 1.943 57 A HA 0.133 4.455 4.320 0.002 0.000 0.213 57 A C 2.388 180.052 177.584 0.134 0.000 1.181 57 A CA 0.622 52.747 52.037 0.147 0.000 0.653 57 A CB -0.375 18.800 19.000 0.291 0.000 0.833 57 A HN 0.403 nan 8.150 nan 0.000 0.451 58 S N -0.220 115.558 115.700 0.130 0.000 2.515 58 S HA -0.008 4.463 4.470 0.002 0.000 0.231 58 S C 1.674 176.319 174.600 0.075 0.000 0.987 58 S CA 1.100 59.363 58.200 0.104 0.000 0.936 58 S CB -0.013 63.243 63.200 0.094 0.000 0.766 58 S HN 0.569 nan 8.310 nan 0.000 0.528 59 K N 0.997 121.437 120.400 0.067 0.000 2.313 59 K HA 0.118 4.439 4.320 0.002 0.000 0.197 59 K C 2.431 179.061 176.600 0.050 0.000 1.061 59 K CA 0.685 57.005 56.287 0.054 0.000 0.980 59 K CB -0.073 32.457 32.500 0.049 0.000 0.888 59 K HN 0.231 nan 8.250 nan 0.000 0.502 60 K N 1.381 121.813 120.400 0.054 0.000 2.442 60 K HA -0.024 4.298 4.320 0.002 0.000 0.198 60 K C 1.187 177.813 176.600 0.044 0.000 1.042 60 K CA 1.347 57.662 56.287 0.046 0.000 0.958 60 K CB -0.436 32.093 32.500 0.048 0.000 0.766 60 K HN 0.364 nan 8.250 nan 0.000 0.474 61 S N -2.538 113.192 115.700 0.050 0.000 2.801 61 S HA 0.606 5.077 4.470 0.002 0.000 0.312 61 S C 1.104 175.733 174.600 0.049 0.000 1.112 61 S CA -0.180 58.048 58.200 0.047 0.000 0.943 61 S CB 1.429 64.659 63.200 0.051 0.000 1.269 61 S HN 0.399 nan 8.310 nan 0.000 0.558 62 G N 0.015 108.845 108.800 0.049 0.000 3.814 62 G HA2 0.414 4.375 3.960 0.002 0.000 0.293 62 G HA3 0.414 4.375 3.960 0.002 0.000 0.293 62 G C 0.516 175.451 174.900 0.059 0.000 1.243 62 G CA -0.276 44.853 45.100 0.048 0.000 1.053 62 G HN 0.462 nan 8.290 nan 0.000 0.562 63 V N 0.734 120.689 119.914 0.068 0.000 2.283 63 V HA 0.113 4.234 4.120 0.002 0.000 0.243 63 V C 1.308 177.445 176.094 0.072 0.000 1.039 63 V CA 1.536 63.885 62.300 0.081 0.000 1.016 63 V CB -0.483 31.396 31.823 0.092 0.000 0.650 63 V HN 0.595 nan 8.190 nan 0.000 0.449 64 I N -2.850 117.757 120.570 0.061 0.000 2.957 64 I HA 0.519 4.690 4.170 0.002 0.000 0.310 64 I C -0.209 175.933 176.117 0.042 0.000 1.063 64 I CA -0.947 60.382 61.300 0.048 0.000 1.033 64 I CB 1.501 39.526 38.000 0.041 0.000 1.230 64 I HN -0.023 nan 8.210 nan 0.000 0.447 65 Q N 1.466 121.288 119.800 0.036 0.000 2.395 65 Q HA 0.086 4.427 4.340 0.002 0.000 0.271 65 Q C 0.668 176.691 176.000 0.039 0.000 1.026 65 Q CA 0.102 55.926 55.803 0.034 0.000 0.900 65 Q CB 1.212 29.968 28.738 0.030 0.000 1.266 65 Q HN 0.814 nan 8.270 nan 0.000 0.430 66 S N 1.155 116.878 115.700 0.038 0.000 2.470 66 S HA -0.026 4.445 4.470 0.002 0.000 0.222 66 S C 0.124 174.750 174.600 0.042 0.000 1.024 66 S CA 0.258 58.482 58.200 0.040 0.000 0.931 66 S CB 0.398 63.619 63.200 0.035 0.000 0.791 66 S HN 0.543 nan 8.310 nan 0.000 0.513 67 E N 0.069 120.292 120.200 0.039 0.000 2.242 67 E HA 0.556 4.907 4.350 0.002 0.000 0.275 67 E C 0.151 176.781 176.600 0.050 0.000 1.002 67 E CA 0.662 57.086 56.400 0.040 0.000 0.841 67 E CB 1.355 31.073 29.700 0.030 0.000 1.109 67 E HN 0.427 nan 8.360 nan 0.000 0.394 68 G N 1.917 110.755 108.800 0.063 0.000 2.707 68 G HA2 -0.295 3.666 3.960 0.002 0.000 0.686 68 G HA3 -0.295 3.666 3.960 0.002 0.000 0.686 68 G C -0.444 174.546 174.900 0.150 0.000 1.315 68 G CA 0.023 45.175 45.100 0.087 0.000 0.832 68 G HN 0.665 nan 8.290 nan 0.000 0.573 69 Y N 0.202 120.507 120.300 0.008 0.000 2.558 69 Y HA 0.241 4.792 4.550 0.002 0.000 0.273 69 Y C 2.896 178.823 175.900 0.046 0.000 1.100 69 Y CA 1.066 59.177 58.100 0.018 0.000 1.276 69 Y CB 0.046 38.504 38.460 -0.004 0.000 1.196 69 Y HN 0.696 nan 8.280 nan 0.000 0.527 70 R N 1.152 121.610 120.500 -0.071 0.000 2.115 70 R HA -0.240 4.102 4.340 0.002 0.000 0.239 70 R C 1.711 177.939 176.300 -0.121 0.000 1.133 70 R CA 2.672 58.689 56.100 -0.140 0.000 0.935 70 R CB -0.295 29.975 30.300 -0.050 0.000 0.853 70 R HN 0.482 nan 8.270 nan 0.000 0.433 71 E N -0.385 119.780 120.200 -0.058 0.000 2.106 71 E HA -0.132 4.219 4.350 0.002 0.000 0.192 71 E C 2.068 178.650 176.600 -0.031 0.000 0.984 71 E CA 1.109 57.489 56.400 -0.034 0.000 0.806 71 E CB -0.094 29.604 29.700 -0.003 0.000 0.750 71 E HN 0.280 nan 8.360 nan 0.000 0.458 72 S N 0.122 115.805 115.700 -0.030 0.000 2.370 72 S HA -0.225 4.246 4.470 0.002 0.000 0.226 72 S C 1.992 176.565 174.600 -0.046 0.000 1.033 72 S CA 1.184 59.380 58.200 -0.007 0.000 1.011 72 S CB -0.264 62.973 63.200 0.061 0.000 0.852 72 S HN 0.401 nan 8.310 nan 0.000 0.457 73 H N 0.729 119.595 119.070 -0.340 0.000 2.326 73 H HA 0.013 4.570 4.556 0.002 0.000 0.301 73 H C 2.245 177.552 175.328 -0.034 0.000 1.081 73 H CA 1.567 57.421 56.048 -0.323 0.000 1.334 73 H CB -0.506 28.831 29.762 -0.708 0.000 1.385 73 H HN 0.472 nan 8.280 nan 0.000 0.504 74 A N 1.285 124.083 122.820 -0.037 0.000 1.877 74 A HA -0.146 4.175 4.320 0.002 0.000 0.216 74 A C 2.543 180.089 177.584 -0.063 0.000 1.186 74 A CA 1.448 53.430 52.037 -0.092 0.000 0.620 74 A CB -0.882 18.034 19.000 -0.139 0.000 0.822 74 A HN 0.424 nan 8.150 nan 0.000 0.443 75 L N -1.671 119.534 121.223 -0.031 0.000 2.046 75 L HA -0.140 4.201 4.340 0.002 0.000 0.208 75 L C 2.292 179.141 176.870 -0.035 0.000 1.077 75 L CA 2.356 57.185 54.840 -0.018 0.000 0.747 75 L CB -0.902 41.158 42.059 0.003 0.000 0.896 75 L HN 0.525 nan 8.230 nan 0.000 0.432 76 Y N -0.556 119.655 120.300 -0.148 0.000 2.097 76 Y HA -0.324 4.228 4.550 0.003 0.000 0.282 76 Y C 2.786 178.546 175.900 -0.233 0.000 1.152 76 Y CA 2.349 60.325 58.100 -0.206 0.000 1.136 76 Y CB -0.392 37.910 38.460 -0.263 0.000 0.975 76 Y HN 0.333 nan 8.280 nan 0.000 0.498 77 H N -0.631 118.354 119.070 -0.141 0.000 2.326 77 H HA -0.096 4.461 4.556 0.002 0.000 0.301 77 H C 2.340 177.566 175.328 -0.169 0.000 1.081 77 H CA 1.316 57.254 56.048 -0.183 0.000 1.334 77 H CB -0.639 28.999 29.762 -0.207 0.000 1.385 77 H HN 0.515 nan 8.280 nan 0.000 0.504 78 A N 0.518 123.329 122.820 -0.015 0.000 1.940 78 A HA -0.186 4.135 4.320 0.002 0.000 0.219 78 A C 2.617 180.158 177.584 -0.071 0.000 1.176 78 A CA 2.224 54.248 52.037 -0.020 0.000 0.631 78 A CB -0.925 18.073 19.000 -0.004 0.000 0.814 78 A HN 0.416 nan 8.150 nan 0.000 0.446 79 T N 0.235 114.700 114.554 -0.149 0.000 2.746 79 T HA -0.159 4.192 4.350 0.002 0.000 0.267 79 T C 1.945 176.504 174.700 -0.235 0.000 1.039 79 T CA 1.643 63.617 62.100 -0.209 0.000 1.142 79 T CB -0.314 68.385 68.868 -0.282 0.000 0.866 79 T HN 0.421 nan 8.240 nan 0.000 0.444 80 M N 1.043 120.460 119.600 -0.306 0.000 2.149 80 M HA -0.104 4.377 4.480 0.002 0.000 0.261 80 M C 2.306 178.565 176.300 -0.068 0.000 1.064 80 M CA 1.573 56.712 55.300 -0.268 0.000 1.102 80 M CB -0.652 31.771 32.600 -0.294 0.000 1.369 80 M HN 0.380 nan 8.290 nan 0.000 0.408 81 E N 0.315 120.533 120.200 0.029 0.000 2.150 81 E HA -0.099 4.252 4.350 0.002 0.000 0.193 81 E C 2.066 178.722 176.600 0.094 0.000 0.985 81 E CA 1.124 57.612 56.400 0.146 0.000 0.814 81 E CB -0.061 29.695 29.700 0.093 0.000 0.752 81 E HN 0.496 nan 8.360 nan 0.000 0.466 82 A N 1.101 123.917 122.820 -0.007 0.000 1.968 82 A HA -0.066 4.255 4.320 0.002 0.000 0.217 82 A C 2.123 179.673 177.584 -0.058 0.000 1.169 82 A CA 0.636 52.645 52.037 -0.048 0.000 0.638 82 A CB -0.390 18.552 19.000 -0.097 0.000 0.812 82 A HN 0.124 nan 8.150 nan 0.000 0.446 83 L N -1.505 119.661 121.223 -0.096 0.000 2.291 83 L HA -0.138 4.203 4.340 0.002 0.000 0.214 83 L C 2.313 179.119 176.870 -0.106 0.000 1.120 83 L CA 0.919 55.681 54.840 -0.131 0.000 0.799 83 L CB -0.474 41.464 42.059 -0.202 0.000 0.925 83 L HN 0.508 nan 8.230 nan 0.000 0.446 84 H N -0.836 118.213 119.070 -0.035 0.000 2.321 84 H HA -0.117 4.440 4.556 0.002 0.000 0.300 84 H C 2.250 177.587 175.328 0.016 0.000 1.087 84 H CA 1.470 57.514 56.048 -0.006 0.000 1.319 84 H CB -0.121 29.644 29.762 0.004 0.000 1.379 84 H HN 0.320 nan 8.280 nan 0.000 0.501 85 G N -0.405 108.487 108.800 0.152 0.000 2.432 85 G HA2 -0.195 3.766 3.960 0.002 0.000 0.219 85 G HA3 -0.195 3.766 3.960 0.002 0.000 0.219 85 G C 1.673 176.640 174.900 0.111 0.000 1.135 85 G CA 1.081 46.262 45.100 0.135 0.000 0.767 85 G HN 0.257 nan 8.290 nan 0.000 0.550 86 V N 1.247 121.192 119.914 0.051 0.000 2.446 86 V HA -0.093 4.028 4.120 0.002 0.000 0.244 86 V C 3.191 179.298 176.094 0.021 0.000 1.039 86 V CA 2.351 64.667 62.300 0.026 0.000 1.045 86 V CB -0.331 31.474 31.823 -0.030 0.000 0.681 86 V HN 0.623 nan 8.190 nan 0.000 0.459 87 T N -2.574 111.982 114.554 0.003 0.000 2.983 87 T HA 0.031 4.382 4.350 0.002 0.000 0.250 87 T C 0.899 175.619 174.700 0.033 0.000 1.037 87 T CA 0.090 62.186 62.100 -0.006 0.000 1.142 87 T CB -0.114 68.721 68.868 -0.055 0.000 0.876 87 T HN 0.365 nan 8.240 nan 0.000 0.455 88 R N 1.419 121.959 120.500 0.068 0.000 2.983 88 R HA -0.055 4.286 4.340 0.002 0.000 0.272 88 R C 0.996 177.345 176.300 0.082 0.000 0.926 88 R CA 0.164 56.320 56.100 0.095 0.000 0.667 88 R CB -1.867 28.486 30.300 0.089 0.000 1.540 88 R HN 0.930 nan 8.270 nan 0.000 0.467 89 G N -0.404 108.461 108.800 0.108 0.000 2.953 89 G HA2 -0.224 3.738 3.960 0.002 0.000 0.201 89 G HA3 -0.224 3.738 3.960 0.002 0.000 0.201 89 G C -0.641 174.296 174.900 0.061 0.000 1.501 89 G CA -0.064 45.088 45.100 0.087 0.000 1.094 89 G HN 0.297 nan 8.290 nan 0.000 0.555 90 E N 0.770 120.986 120.200 0.027 0.000 2.145 90 E HA 0.475 4.826 4.350 0.002 0.000 0.262 90 E C -0.240 176.341 176.600 -0.032 0.000 0.883 90 E CA -0.680 55.721 56.400 0.002 0.000 0.748 90 E CB 1.469 31.173 29.700 0.007 0.000 1.140 90 E HN 0.440 nan 8.360 nan 0.000 0.417 91 M N 4.707 124.265 119.600 -0.069 0.000 3.705 91 M HA 0.157 4.638 4.480 0.002 0.000 0.191 91 M C -1.185 175.076 176.300 -0.065 0.000 1.570 91 M CA 0.374 55.609 55.300 -0.108 0.000 1.714 91 M CB -0.492 32.004 32.600 -0.173 0.000 1.148 91 M HN 0.311 nan 8.290 nan 0.000 0.547 92 L N 0.747 121.943 121.223 -0.045 0.000 2.409 92 L HA 0.486 4.827 4.340 0.002 0.000 0.262 92 L C -0.306 176.546 176.870 -0.030 0.000 0.992 92 L CA -0.692 54.132 54.840 -0.028 0.000 0.817 92 L CB 2.290 44.340 42.059 -0.015 0.000 1.350 92 L HN 0.426 nan 8.230 nan 0.000 0.411 93 L N 0.641 121.847 121.223 -0.027 0.000 3.569 93 L HA 0.380 4.721 4.340 0.002 0.000 0.178 93 L C 2.060 178.914 176.870 -0.026 0.000 1.286 93 L CA 0.641 55.460 54.840 -0.035 0.000 0.952 93 L CB -0.665 41.364 42.059 -0.049 0.000 1.540 93 L HN 0.782 nan 8.230 nan 0.000 0.661 94 G N 0.339 109.126 108.800 -0.022 0.000 2.422 94 G HA2 -0.243 3.718 3.960 0.002 0.000 0.218 94 G HA3 -0.243 3.718 3.960 0.002 0.000 0.218 94 G C 1.670 176.566 174.900 -0.006 0.000 1.146 94 G CA 1.173 46.265 45.100 -0.014 0.000 0.769 94 G HN 0.468 nan 8.290 nan 0.000 0.547 95 S N -0.115 115.584 115.700 -0.002 0.000 2.474 95 S HA 0.158 4.629 4.470 0.002 0.000 0.235 95 S C 1.751 176.350 174.600 -0.002 0.000 0.997 95 S CA 0.447 58.647 58.200 0.001 0.000 0.949 95 S CB -0.081 63.122 63.200 0.004 0.000 0.766 95 S HN 0.249 nan 8.310 nan 0.000 0.517 96 L N 0.673 121.892 121.223 -0.006 0.000 2.910 96 L HA 0.448 4.790 4.340 0.002 0.000 0.252 96 L C 0.155 177.020 176.870 -0.009 0.000 1.195 96 L CA -0.304 54.532 54.840 -0.006 0.000 1.003 96 L CB 0.183 42.238 42.059 -0.006 0.000 1.328 96 L HN 0.240 nan 8.230 nan 0.000 0.540 97 L N 1.588 122.804 121.223 -0.011 0.000 3.548 97 L HA -0.239 4.102 4.340 0.002 0.000 0.443 97 L C 0.250 177.106 176.870 -0.022 0.000 1.286 97 L CA 0.966 55.797 54.840 -0.014 0.000 0.863 97 L CB -0.889 41.164 42.059 -0.009 0.000 1.734 97 L HN 0.577 nan 8.230 nan 0.000 0.873 98 R N -1.626 118.857 120.500 -0.030 0.000 2.725 98 R HA 0.844 5.185 4.340 0.002 0.000 0.277 98 R C -0.671 175.598 176.300 -0.051 0.000 0.987 98 R CA -0.357 55.716 56.100 -0.045 0.000 0.901 98 R CB 2.037 32.306 30.300 -0.052 0.000 1.207 98 R HN 0.093 nan 8.270 nan 0.000 0.463 99 T N 0.946 115.463 114.554 -0.062 0.000 2.908 99 T HA 0.525 4.876 4.350 0.002 0.000 0.290 99 T C -0.747 173.906 174.700 -0.077 0.000 1.034 99 T CA -0.632 61.430 62.100 -0.063 0.000 1.010 99 T CB 1.554 70.391 68.868 -0.053 0.000 1.068 99 T HN 0.548 nan 8.240 nan 0.000 0.481 100 V N 1.502 121.371 119.914 -0.075 0.000 2.483 100 V HA 0.943 5.064 4.120 0.002 0.000 0.295 100 V C 0.438 176.489 176.094 -0.071 0.000 1.035 100 V CA -0.742 61.509 62.300 -0.081 0.000 0.896 100 V CB 1.404 33.179 31.823 -0.080 0.000 0.986 100 V HN 1.039 nan 8.190 nan 0.000 0.447 101 G N 4.426 113.178 108.800 -0.081 0.000 3.565 101 G HA2 0.588 4.550 3.960 0.002 0.000 0.346 101 G HA3 0.588 4.550 3.960 0.002 0.000 0.346 101 G C -0.987 173.869 174.900 -0.074 0.000 1.363 101 G CA -0.300 44.759 45.100 -0.068 0.000 1.134 101 G HN 0.528 nan 8.290 nan 0.000 0.471 102 L N 0.911 122.112 121.223 -0.035 0.000 2.334 102 L HA 0.652 4.993 4.340 0.002 0.000 0.275 102 L C 0.447 177.353 176.870 0.060 0.000 1.036 102 L CA -0.774 54.062 54.840 -0.006 0.000 0.807 102 L CB 1.790 43.860 42.059 0.018 0.000 1.231 102 L HN 0.406 nan 8.230 nan 0.000 0.438 103 R N 1.847 122.392 120.500 0.074 0.000 2.670 103 R HA 0.711 5.052 4.340 0.002 0.000 0.289 103 R C -1.526 174.867 176.300 0.156 0.000 0.965 103 R CA -0.560 55.585 56.100 0.075 0.000 0.899 103 R CB 1.551 31.884 30.300 0.056 0.000 1.173 103 R HN 0.534 nan 8.270 nan 0.000 0.456 104 F N 0.424 120.371 119.950 -0.005 0.000 2.613 104 F HA 0.875 5.403 4.527 0.002 0.000 0.314 104 F C -1.526 174.262 175.800 -0.020 0.000 1.075 104 F CA -1.133 56.853 58.000 -0.024 0.000 0.945 104 F CB 1.858 40.832 39.000 -0.044 0.000 1.310 104 F HN 0.513 nan 8.300 nan 0.000 0.467 105 A N 1.838 124.745 122.820 0.144 0.000 2.374 105 A HA 0.774 5.096 4.320 0.002 0.000 0.305 105 A C -1.875 175.785 177.584 0.126 0.000 1.053 105 A CA -0.836 51.235 52.037 0.056 0.000 0.726 105 A CB 1.626 20.618 19.000 -0.014 0.000 1.229 105 A HN 0.869 nan 8.150 nan 0.000 0.431 106 V N 3.039 123.028 119.914 0.126 0.000 2.407 106 V HA 0.490 4.611 4.120 0.002 0.000 0.291 106 V C -0.749 175.392 176.094 0.079 0.000 1.018 106 V CA -0.351 62.017 62.300 0.113 0.000 0.842 106 V CB 1.075 32.991 31.823 0.153 0.000 0.996 106 V HN 0.777 nan 8.190 nan 0.000 0.426 107 L N 5.253 126.510 121.223 0.056 0.000 2.322 107 L HA 0.693 5.035 4.340 0.002 0.000 0.281 107 L C -0.129 176.855 176.870 0.191 0.000 1.014 107 L CA -0.101 54.779 54.840 0.066 0.000 0.815 107 L CB 1.569 43.544 42.059 -0.139 0.000 1.247 107 L HN 0.656 nan 8.230 nan 0.000 0.421 108 R N 2.870 123.562 120.500 0.321 0.000 2.686 108 R HA 0.850 5.191 4.340 0.002 0.000 0.286 108 R C -0.839 175.766 176.300 0.509 0.000 0.969 108 R CA -0.166 56.151 56.100 0.362 0.000 0.898 108 R CB 1.926 32.357 30.300 0.218 0.000 1.183 108 R HN 0.821 nan 8.270 nan 0.000 0.456 109 G N 1.852 110.919 108.800 0.445 0.000 2.356 109 G HA2 -0.061 3.900 3.960 0.002 0.000 0.300 109 G HA3 -0.061 3.900 3.960 0.002 0.000 0.300 109 G C -1.907 173.128 174.900 0.225 0.000 1.331 109 G CA -0.927 44.259 45.100 0.143 0.000 0.905 109 G HN 0.502 nan 8.290 nan 0.000 0.587 110 N N 0.957 119.641 118.700 -0.026 0.000 2.406 110 N HA 0.504 5.245 4.740 0.002 0.000 0.251 110 N C -1.433 174.128 175.510 0.086 0.000 1.069 110 N CA -2.094 51.045 53.050 0.149 0.000 0.947 110 N CB 1.830 40.368 38.487 0.084 0.000 1.111 110 N HN 0.119 nan 8.380 nan 0.000 0.497 111 P HA 0.096 nan 4.420 nan 0.000 0.245 111 P C -0.608 176.607 177.300 -0.142 0.000 1.206 111 P CA 0.536 63.698 63.100 0.104 0.000 0.781 111 P CB 0.088 31.728 31.700 -0.100 0.000 0.994 112 Y N -0.491 119.788 120.300 -0.035 0.000 2.403 112 Y HA 0.437 4.988 4.550 0.003 0.000 0.323 112 Y C 2.332 178.226 175.900 -0.010 0.000 1.226 112 Y CA -0.066 58.018 58.100 -0.027 0.000 1.235 112 Y CB 0.262 38.695 38.460 -0.044 0.000 1.248 112 Y HN -0.222 nan 8.280 nan 0.000 0.489 113 E N 0.566 120.877 120.200 0.184 0.000 2.204 113 E HA -0.075 4.276 4.350 0.002 0.000 0.194 113 E C 0.949 177.602 176.600 0.088 0.000 0.989 113 E CA 1.190 57.662 56.400 0.120 0.000 0.824 113 E CB -0.157 29.632 29.700 0.149 0.000 0.756 113 E HN 0.333 nan 8.360 nan 0.000 0.477 114 S N -0.050 115.722 115.700 0.121 0.000 2.525 114 S HA 0.211 4.682 4.470 0.002 0.000 0.278 114 S C 1.070 175.713 174.600 0.071 0.000 1.234 114 S CA -0.001 58.245 58.200 0.077 0.000 1.058 114 S CB 1.390 64.628 63.200 0.062 0.000 0.983 114 S HN 0.449 nan 8.310 nan 0.000 0.495 115 E N 4.471 124.694 120.200 0.039 0.000 2.153 115 E HA -0.131 4.220 4.350 0.002 0.000 0.194 115 E C 1.724 178.348 176.600 0.041 0.000 0.988 115 E CA 1.384 57.802 56.400 0.030 0.000 0.811 115 E CB -0.355 29.351 29.700 0.010 0.000 0.746 115 E HN 0.755 nan 8.360 nan 0.000 0.466 116 A N 1.412 124.252 122.820 0.032 0.000 2.070 116 A HA -0.138 4.183 4.320 0.002 0.000 0.220 116 A C 1.931 179.533 177.584 0.031 0.000 1.159 116 A CA 1.198 53.247 52.037 0.021 0.000 0.656 116 A CB -0.319 18.686 19.000 0.008 0.000 0.800 116 A HN 0.205 nan 8.150 nan 0.000 0.453 117 E N -0.459 119.776 120.200 0.058 0.000 2.268 117 E HA 0.124 4.475 4.350 0.002 0.000 0.195 117 E C 1.400 178.133 176.600 0.222 0.000 0.995 117 E CA 0.689 57.152 56.400 0.105 0.000 0.836 117 E CB -0.592 29.114 29.700 0.010 0.000 0.763 117 E HN 0.731 nan 8.360 nan 0.000 0.491 118 G N 1.674 110.580 108.800 0.176 0.000 2.698 118 G HA2 -0.253 3.708 3.960 0.002 0.000 0.233 118 G HA3 -0.253 3.708 3.960 0.002 0.000 0.233 118 G C -0.755 174.305 174.900 0.267 0.000 1.352 118 G CA -0.123 45.063 45.100 0.145 0.000 0.879 118 G HN 0.180 nan 8.290 nan 0.000 0.567 119 D N -0.301 120.197 120.400 0.162 0.000 2.382 119 D HA 0.551 5.193 4.640 0.002 0.000 0.245 119 D C 0.009 176.447 176.300 0.230 0.000 1.120 119 D CA 0.632 54.763 54.000 0.218 0.000 0.890 119 D CB 0.438 41.308 40.800 0.118 0.000 1.201 119 D HN 0.474 nan 8.370 nan 0.000 0.433 120 W N 1.296 122.714 121.300 0.196 0.000 2.929 120 W HA 0.639 5.300 4.660 0.002 0.000 0.345 120 W C -0.528 176.104 176.519 0.189 0.000 1.151 120 W CA -0.814 56.658 57.345 0.212 0.000 1.111 120 W CB 1.085 30.715 29.460 0.283 0.000 1.449 120 W HN 0.115 nan 8.180 nan 0.000 0.572 121 I N 1.628 122.425 120.570 0.379 0.000 2.647 121 I HA 0.744 4.915 4.170 0.002 0.000 0.295 121 I C -1.126 175.115 176.117 0.207 0.000 1.078 121 I CA -0.887 60.556 61.300 0.239 0.000 1.048 121 I CB 1.523 39.598 38.000 0.125 0.000 1.239 121 I HN 0.467 nan 8.210 nan 0.000 0.421 122 A N 6.885 129.785 122.820 0.134 0.000 2.357 122 A HA 0.684 5.005 4.320 0.002 0.000 0.295 122 A C -1.475 176.130 177.584 0.035 0.000 1.121 122 A CA -0.451 51.630 52.037 0.074 0.000 0.742 122 A CB 1.340 20.358 19.000 0.029 0.000 1.181 122 A HN 0.388 nan 8.150 nan 0.000 0.454 123 V N 2.698 122.621 119.914 0.015 0.000 2.350 123 V HA 0.440 4.561 4.120 0.002 0.000 0.276 123 V C 0.270 176.336 176.094 -0.047 0.000 1.028 123 V CA -0.141 62.154 62.300 -0.008 0.000 0.860 123 V CB 1.090 32.886 31.823 -0.045 0.000 0.990 123 V HN 0.851 nan 8.190 nan 0.000 0.453 124 S N 6.246 121.922 115.700 -0.039 0.000 2.472 124 S HA 0.793 5.265 4.470 0.002 0.000 0.303 124 S C -0.556 173.986 174.600 -0.097 0.000 1.099 124 S CA -0.548 57.573 58.200 -0.130 0.000 1.077 124 S CB 1.307 64.439 63.200 -0.112 0.000 1.031 124 S HN 0.520 nan 8.310 nan 0.000 0.487 125 L N 3.464 124.542 121.223 -0.242 0.000 2.409 125 L HA 0.610 4.951 4.340 0.002 0.000 0.272 125 L C -1.298 175.510 176.870 -0.104 0.000 0.980 125 L CA -0.802 53.969 54.840 -0.114 0.000 0.826 125 L CB 1.474 43.464 42.059 -0.115 0.000 1.268 125 L HN 0.704 nan 8.230 nan 0.000 0.407 126 Y N 2.123 122.392 120.300 -0.052 0.000 2.534 126 Y HA 0.855 5.405 4.550 -0.001 0.000 0.345 126 Y C -0.050 175.890 175.900 0.067 0.000 1.031 126 Y CA 0.022 58.162 58.100 0.067 0.000 1.022 126 Y CB 2.370 40.930 38.460 0.166 0.000 1.292 126 Y HN 0.659 nan 8.280 nan 0.000 0.459 127 G N 1.559 109.823 108.800 -0.893 0.000 2.591 127 G HA2 0.381 4.342 3.960 0.002 0.000 0.104 127 G HA3 0.381 4.342 3.960 0.002 0.000 0.104 127 G C -1.223 173.372 174.900 -0.508 0.000 1.097 127 G CA -0.179 44.496 45.100 -0.707 0.000 1.076 127 G HN 1.097 nan 8.290 nan 0.000 0.485 128 T N -1.310 113.086 114.554 -0.263 0.000 2.886 128 T HA 0.743 5.094 4.350 0.002 0.000 0.292 128 T C -0.875 173.731 174.700 -0.157 0.000 1.012 128 T CA -0.441 61.550 62.100 -0.181 0.000 0.982 128 T CB 2.199 70.985 68.868 -0.137 0.000 1.018 128 T HN 1.011 nan 8.240 nan 0.000 0.451 129 I N 1.771 122.224 120.570 -0.196 0.000 2.465 129 I HA 0.750 4.922 4.170 0.002 0.000 0.291 129 I C 0.123 176.061 176.117 -0.300 0.000 1.014 129 I CA -0.044 61.127 61.300 -0.214 0.000 1.093 129 I CB 1.265 39.156 38.000 -0.183 0.000 1.267 129 I HN 1.136 nan 8.210 nan 0.000 0.431 130 G N 4.330 113.014 108.800 -0.194 0.000 2.427 130 G HA2 0.558 4.519 3.960 0.002 0.000 0.306 130 G HA3 0.558 4.519 3.960 0.002 0.000 0.306 130 G C -1.361 173.484 174.900 -0.092 0.000 1.280 130 G CA -0.200 44.803 45.100 -0.162 0.000 0.837 130 G HN 0.851 nan 8.290 nan 0.000 0.482 131 A N 0.132 122.913 122.820 -0.064 0.000 2.492 131 A HA 0.554 4.875 4.320 0.002 0.000 0.236 131 A C -0.807 176.754 177.584 -0.039 0.000 1.078 131 A CA 0.249 52.261 52.037 -0.041 0.000 0.773 131 A CB -0.087 18.897 19.000 -0.027 0.000 1.023 131 A HN 0.346 nan 8.150 nan 0.000 0.504 132 P HA -0.099 nan 4.420 nan 0.000 0.216 132 P C 0.023 177.308 177.300 -0.025 0.000 1.150 132 P CA 0.863 63.947 63.100 -0.027 0.000 0.837 132 P CB -0.291 31.397 31.700 -0.020 0.000 0.786 133 I N -1.022 119.536 120.570 -0.021 0.000 2.836 133 I HA 0.005 4.176 4.170 0.002 0.000 0.285 133 I C 1.824 177.927 176.117 -0.022 0.000 1.174 133 I CA 0.213 61.503 61.300 -0.018 0.000 1.405 133 I CB 0.040 38.032 38.000 -0.013 0.000 1.385 133 I HN -0.282 nan 8.210 nan 0.000 0.594 134 K N 3.599 123.987 120.400 -0.019 0.000 1.984 134 K HA -0.010 4.311 4.320 0.002 0.000 0.219 134 K C 1.975 178.562 176.600 -0.022 0.000 1.033 134 K CA 1.774 58.047 56.287 -0.022 0.000 0.983 134 K CB -1.118 31.371 32.500 -0.018 0.000 0.762 134 K HN 0.821 nan 8.250 nan 0.000 0.445 135 G N 0.681 109.472 108.800 -0.014 0.000 2.606 135 G HA2 -0.245 3.716 3.960 0.002 0.000 0.223 135 G HA3 -0.245 3.716 3.960 0.002 0.000 0.223 135 G C 0.220 175.115 174.900 -0.007 0.000 1.106 135 G CA 1.073 46.168 45.100 -0.008 0.000 0.745 135 G HN 0.203 nan 8.290 nan 0.000 0.597 136 L N 1.953 123.170 121.223 -0.011 0.000 2.451 136 L HA 0.303 4.645 4.340 0.002 0.000 0.272 136 L C 0.465 177.317 176.870 -0.030 0.000 1.258 136 L CA 0.285 55.119 54.840 -0.010 0.000 1.132 136 L CB -0.623 41.431 42.059 -0.009 0.000 1.361 136 L HN 0.599 nan 8.230 nan 0.000 0.438 137 E N 0.386 120.571 120.200 -0.025 0.000 2.396 137 E HA 0.540 4.892 4.350 0.002 0.000 0.280 137 E C -1.307 175.285 176.600 -0.013 0.000 1.065 137 E CA -1.008 55.343 56.400 -0.081 0.000 0.831 137 E CB 1.337 30.981 29.700 -0.093 0.000 1.272 137 E HN 0.380 nan 8.360 nan 0.000 0.443 138 H N -0.914 118.148 119.070 -0.013 0.000 2.927 138 H HA 0.557 5.113 4.556 0.001 0.000 0.316 138 H C -0.743 174.573 175.328 -0.020 0.000 1.403 138 H CA -1.077 54.966 56.048 -0.007 0.000 1.288 138 H CB 0.694 30.460 29.762 0.006 0.000 1.944 138 H HN 0.505 nan 8.280 nan 0.000 0.629 139 E N -0.325 119.996 120.200 0.202 0.000 2.390 139 E HA 0.370 4.721 4.350 0.002 0.000 0.261 139 E C -0.541 176.165 176.600 0.178 0.000 1.076 139 E CA -0.242 56.222 56.400 0.107 0.000 0.905 139 E CB 1.053 30.857 29.700 0.173 0.000 0.984 139 E HN 0.556 nan 8.360 nan 0.000 0.427 140 T N 1.418 116.022 114.554 0.082 0.000 2.894 140 T HA 0.573 4.925 4.350 0.002 0.000 0.309 140 T C -2.083 172.777 174.700 0.267 0.000 1.208 140 T CA -0.607 61.583 62.100 0.149 0.000 1.016 140 T CB 0.609 69.503 68.868 0.043 0.000 1.192 140 T HN 0.383 nan 8.240 nan 0.000 0.491 141 F N 1.726 121.739 119.950 0.105 0.000 2.622 141 F HA 0.646 5.174 4.527 0.002 0.000 0.318 141 F C -0.624 175.231 175.800 0.092 0.000 1.135 141 F CA -0.036 58.049 58.000 0.142 0.000 1.015 141 F CB 1.822 40.930 39.000 0.179 0.000 1.275 141 F HN 0.844 nan 8.300 nan 0.000 0.457 142 G N 3.979 112.525 108.800 -0.423 0.000 2.753 142 G HA2 0.579 4.540 3.960 0.002 0.000 0.295 142 G HA3 0.579 4.540 3.960 0.002 0.000 0.295 142 G C -2.548 172.142 174.900 -0.349 0.000 1.437 142 G CA -0.720 44.242 45.100 -0.230 0.000 1.094 142 G HN 0.618 nan 8.290 nan 0.000 0.540 143 V N 1.056 120.869 119.914 -0.167 0.000 2.531 143 V HA 0.855 4.976 4.120 0.002 0.000 0.301 143 V C 0.516 176.603 176.094 -0.012 0.000 1.034 143 V CA -0.342 61.894 62.300 -0.107 0.000 0.865 143 V CB 1.822 33.621 31.823 -0.040 0.000 0.995 143 V HN 1.090 nan 8.190 nan 0.000 0.424 144 G N 4.645 113.440 108.800 -0.009 0.000 2.530 144 G HA2 0.784 4.745 3.960 0.002 0.000 0.316 144 G HA3 0.784 4.745 3.960 0.002 0.000 0.316 144 G C -1.173 173.765 174.900 0.064 0.000 1.298 144 G CA -0.465 44.654 45.100 0.031 0.000 0.948 144 G HN 0.593 nan 8.290 nan 0.000 0.486 145 I N 2.155 122.794 120.570 0.116 0.000 2.436 145 I HA 0.385 4.556 4.170 0.002 0.000 0.289 145 I C -0.744 175.543 176.117 0.283 0.000 1.010 145 I CA -0.827 60.596 61.300 0.205 0.000 1.098 145 I CB 2.374 40.499 38.000 0.208 0.000 1.266 145 I HN 0.352 nan 8.210 nan 0.000 0.434 146 N N 4.029 122.899 118.700 0.284 0.000 2.277 146 N HA 0.302 5.043 4.740 0.002 0.000 0.286 146 N C -0.936 174.515 175.510 -0.098 0.000 1.140 146 N CA -0.675 52.437 53.050 0.102 0.000 0.799 146 N CB 1.555 39.993 38.487 -0.082 0.000 1.596 146 N HN 0.528 nan 8.380 nan 0.000 0.473 147 H N 1.680 120.358 119.070 -0.653 0.000 2.707 147 H HA 0.479 5.036 4.556 0.002 0.000 0.359 147 H C -0.355 174.676 175.328 -0.496 0.000 1.113 147 H CA -0.031 55.300 56.048 -1.195 0.000 1.422 147 H CB 1.280 30.173 29.762 -1.448 0.000 1.443 147 H HN 0.541 nan 8.280 nan 0.000 0.591 148 I N 0.000 120.374 120.570 -0.326 0.000 2.984 148 I HA 0.000 4.171 4.170 0.002 0.000 0.288 148 I CA 0.000 61.210 61.300 -0.151 0.000 1.566 148 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 148 I HN 0.000 nan 8.210 nan 0.000 0.494