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 1ejb_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVKGLGKPDQ VYDGSKIRVG IIHARWNRVI IDALVKGAIE RMASLGVEEN DATA SEQUENCE NIIIETVPGS YELPWGTKRF VDRQAKLGKP LDVVIPIGVL IKGSTMHFEY DATA SEQUENCE ISDSTTHALM NLQEKVDMPV IFGLLTCMTE EQALARAGID EAHSMHNHGE DATA SEQUENCE DWGAAAVEMA VKFGKNAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.633 177.584 0.081 0.000 1.274 1 A CA 0.000 52.080 52.037 0.071 0.000 0.836 1 A CB 0.000 19.043 19.000 0.072 0.000 0.831 2 V N 0.476 120.433 119.914 0.072 0.000 4.079 2 V HA -0.245 3.875 4.120 -0.000 0.000 0.492 2 V C 0.015 176.156 176.094 0.078 0.000 0.683 2 V CA 2.050 64.388 62.300 0.063 0.000 1.948 2 V CB -1.247 30.605 31.823 0.049 0.000 2.331 2 V HN 0.837 nan 8.190 nan 0.000 0.505 3 K N 4.139 124.585 120.400 0.077 0.000 2.324 3 K HA 0.807 5.127 4.320 -0.000 0.000 0.253 3 K C 0.374 176.999 176.600 0.041 0.000 0.932 3 K CA -0.087 56.250 56.287 0.082 0.000 0.799 3 K CB 2.325 34.902 32.500 0.128 0.000 1.154 3 K HN 0.677 nan 8.250 nan 0.000 0.425 4 G N 1.760 110.585 108.800 0.041 0.000 2.753 4 G HA2 0.869 4.829 3.960 -0.000 0.000 0.285 4 G HA3 0.869 4.829 3.960 -0.000 0.000 0.285 4 G C -0.781 174.131 174.900 0.020 0.000 1.344 4 G CA -0.847 44.269 45.100 0.025 0.000 1.050 4 G HN 1.001 nan 8.290 nan 0.000 0.532 5 L N -4.133 117.102 121.223 0.020 0.000 1.204 5 L HA 0.434 4.774 4.340 -0.000 0.000 0.352 5 L C -0.525 176.353 176.870 0.014 0.000 1.065 5 L CA 0.085 54.939 54.840 0.023 0.000 1.208 5 L CB -0.650 41.423 42.059 0.024 0.000 0.257 5 L HN 1.673 nan 8.230 nan 0.000 0.094 6 G N 0.758 109.574 108.800 0.027 0.000 2.569 6 G HA2 0.705 4.664 3.960 -0.000 0.000 0.300 6 G HA3 0.705 4.664 3.960 -0.000 0.000 0.300 6 G C -1.355 173.568 174.900 0.038 0.000 1.269 6 G CA -1.076 44.039 45.100 0.025 0.000 0.959 6 G HN 0.724 nan 8.290 nan 0.000 0.478 7 K N 0.946 121.366 120.400 0.032 0.000 2.154 7 K HA 0.290 4.610 4.320 -0.000 0.000 0.264 7 K C -2.005 174.644 176.600 0.080 0.000 1.008 7 K CA -1.182 55.134 56.287 0.048 0.000 0.937 7 K CB 1.110 33.623 32.500 0.021 0.000 1.002 7 K HN 0.252 nan 8.250 nan 0.000 0.469 8 P HA -0.117 nan 4.420 nan 0.000 0.272 8 P C 0.058 177.413 177.300 0.092 0.000 1.225 8 P CA 0.189 63.430 63.100 0.235 0.000 0.800 8 P CB 0.317 32.353 31.700 0.559 0.000 0.894 9 D N -0.881 119.587 120.400 0.114 0.000 2.336 9 D HA -0.045 4.595 4.640 -0.000 0.000 0.229 9 D C 0.328 176.574 176.300 -0.090 0.000 1.061 9 D CA 0.505 54.523 54.000 0.030 0.000 0.875 9 D CB 0.175 41.024 40.800 0.082 0.000 0.904 9 D HN 0.544 nan 8.370 nan 0.000 0.525 10 Q N -1.618 118.048 119.800 -0.224 0.000 2.919 10 Q HA 0.322 4.662 4.340 -0.000 0.000 0.323 10 Q C -1.573 174.131 176.000 -0.493 0.000 0.829 10 Q CA -0.930 54.639 55.803 -0.389 0.000 0.803 10 Q CB 1.247 29.678 28.738 -0.511 0.000 1.423 10 Q HN -0.145 nan 8.270 nan 0.000 0.478 11 V N 1.858 121.537 119.914 -0.391 0.000 2.334 11 V HA 0.290 4.410 4.120 -0.000 0.000 0.267 11 V C -1.199 174.697 176.094 -0.330 0.000 1.040 11 V CA -0.166 61.983 62.300 -0.252 0.000 0.866 11 V CB -0.328 31.423 31.823 -0.120 0.000 1.019 11 V HN 0.479 nan 8.190 nan 0.000 0.468 12 Y N 2.729 123.028 120.300 -0.003 0.000 2.319 12 Y HA 0.292 4.842 4.550 -0.000 0.000 0.328 12 Y C 0.626 176.525 175.900 -0.001 0.000 1.133 12 Y CA -0.379 57.718 58.100 -0.005 0.000 1.265 12 Y CB 0.739 39.197 38.460 -0.003 0.000 1.218 12 Y HN 0.564 nan 8.280 nan 0.000 0.508 13 D N 2.143 122.621 120.400 0.130 0.000 2.396 13 D HA 0.194 4.834 4.640 -0.000 0.000 0.225 13 D C 0.672 177.022 176.300 0.084 0.000 1.121 13 D CA -0.350 53.696 54.000 0.077 0.000 0.853 13 D CB 1.067 41.892 40.800 0.041 0.000 1.043 13 D HN 0.791 nan 8.370 nan 0.000 0.500 14 G N 2.078 110.922 108.800 0.072 0.000 3.371 14 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.248 14 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.248 14 G C 1.339 176.260 174.900 0.035 0.000 1.161 14 G CA 0.349 45.481 45.100 0.053 0.000 0.796 14 G HN 0.492 nan 8.290 nan 0.000 0.539 15 S N 0.754 116.472 115.700 0.031 0.000 2.400 15 S HA -0.106 4.364 4.470 -0.000 0.000 0.232 15 S C 1.838 176.447 174.600 0.016 0.000 1.025 15 S CA 1.050 59.263 58.200 0.022 0.000 0.993 15 S CB -0.127 63.084 63.200 0.019 0.000 0.808 15 S HN 0.394 nan 8.310 nan 0.000 0.478 16 K N 1.114 121.522 120.400 0.013 0.000 2.404 16 K HA 0.342 4.662 4.320 -0.000 0.000 0.194 16 K C 0.708 177.308 176.600 -0.000 0.000 1.023 16 K CA 0.075 56.365 56.287 0.005 0.000 1.094 16 K CB -0.075 32.427 32.500 0.003 0.000 0.841 16 K HN 0.698 nan 8.250 nan 0.000 0.523 17 I N -1.954 118.618 120.570 0.003 0.000 2.676 17 I HA 0.383 4.553 4.170 -0.000 0.000 0.309 17 I C -0.532 175.583 176.117 -0.005 0.000 0.990 17 I CA -1.119 60.177 61.300 -0.005 0.000 1.168 17 I CB 1.458 39.455 38.000 -0.005 0.000 1.343 17 I HN -0.202 nan 8.210 nan 0.000 0.482 18 R N 3.927 124.417 120.500 -0.018 0.000 2.437 18 R HA 0.715 5.055 4.340 -0.000 0.000 0.310 18 R C -1.916 174.368 176.300 -0.026 0.000 0.955 18 R CA -0.564 55.525 56.100 -0.019 0.000 0.851 18 R CB 1.882 32.161 30.300 -0.035 0.000 1.161 18 R HN 0.697 nan 8.270 nan 0.000 0.446 19 V N 3.249 123.162 119.914 -0.003 0.000 2.495 19 V HA 0.577 4.697 4.120 -0.000 0.000 0.298 19 V C 0.383 176.496 176.094 0.031 0.000 1.031 19 V CA -0.771 61.534 62.300 0.008 0.000 0.871 19 V CB 1.845 33.692 31.823 0.040 0.000 0.988 19 V HN 0.937 nan 8.190 nan 0.000 0.432 20 G N 4.052 112.857 108.800 0.008 0.000 2.371 20 G HA2 0.743 4.703 3.960 -0.000 0.000 0.326 20 G HA3 0.743 4.703 3.960 -0.000 0.000 0.326 20 G C -0.938 174.120 174.900 0.263 0.000 1.127 20 G CA -0.480 44.700 45.100 0.132 0.000 0.885 20 G HN 0.607 nan 8.290 nan 0.000 0.477 21 I N 2.129 122.906 120.570 0.345 0.000 2.418 21 I HA 0.390 4.560 4.170 -0.000 0.000 0.287 21 I C -0.701 175.542 176.117 0.209 0.000 1.008 21 I CA -0.613 60.836 61.300 0.249 0.000 1.104 21 I CB 2.078 40.201 38.000 0.205 0.000 1.264 21 I HN 0.333 nan 8.210 nan 0.000 0.438 22 I N 7.313 127.976 120.570 0.155 0.000 2.439 22 I HA 0.419 4.589 4.170 -0.000 0.000 0.285 22 I C -1.045 175.083 176.117 0.019 0.000 1.021 22 I CA -0.262 61.011 61.300 -0.045 0.000 1.091 22 I CB 0.818 38.780 38.000 -0.063 0.000 1.242 22 I HN 0.681 nan 8.210 nan 0.000 0.439 23 H N 5.835 124.892 119.070 -0.021 0.000 2.622 23 H HA 0.868 5.424 4.556 -0.000 0.000 0.363 23 H C -0.585 174.759 175.328 0.026 0.000 1.151 23 H CA -0.671 55.387 56.048 0.017 0.000 1.184 23 H CB 1.319 31.106 29.762 0.042 0.000 1.643 23 H HN 0.617 nan 8.280 nan 0.000 0.531 24 A N 2.081 125.016 122.820 0.192 0.000 2.327 24 A HA 0.363 4.682 4.320 -0.000 0.000 0.255 24 A C 0.707 178.477 177.584 0.311 0.000 1.099 24 A CA -0.688 51.464 52.037 0.192 0.000 0.801 24 A CB 0.327 19.434 19.000 0.177 0.000 1.062 24 A HN 0.929 nan 8.150 nan 0.000 0.496 25 R N -1.221 119.446 120.500 0.279 0.000 2.476 25 R HA 0.063 4.403 4.340 -0.000 0.000 0.276 25 R C -1.107 175.318 176.300 0.208 0.000 0.941 25 R CA -0.271 55.970 56.100 0.234 0.000 1.088 25 R CB 0.368 30.760 30.300 0.153 0.000 1.216 25 R HN 0.726 nan 8.270 nan 0.000 0.533 26 W N 2.597 123.944 121.300 0.079 0.000 2.216 26 W HA 0.128 4.788 4.660 -0.000 0.000 0.326 26 W C 0.463 177.017 176.519 0.060 0.000 1.319 26 W CA 0.458 57.843 57.345 0.067 0.000 1.213 26 W CB 0.407 29.912 29.460 0.075 0.000 1.171 26 W HN 0.140 nan 8.180 nan 0.000 0.557 27 N N 1.814 120.636 118.700 0.204 0.000 2.756 27 N HA -0.240 4.500 4.740 -0.000 0.000 0.248 27 N C 1.168 176.729 175.510 0.085 0.000 1.062 27 N CA 0.809 53.941 53.050 0.136 0.000 0.696 27 N CB -1.071 37.522 38.487 0.176 0.000 0.946 27 N HN 0.443 nan 8.380 nan 0.000 0.548 28 R N 0.743 121.274 120.500 0.051 0.000 2.105 28 R HA 0.009 4.349 4.340 -0.000 0.000 0.239 28 R C 1.839 178.139 176.300 -0.001 0.000 1.135 28 R CA 1.769 57.886 56.100 0.029 0.000 0.967 28 R CB -0.413 29.897 30.300 0.017 0.000 0.861 28 R HN 0.296 nan 8.270 nan 0.000 0.442 29 V N 0.386 120.298 119.914 -0.002 0.000 2.407 29 V HA -0.234 3.885 4.120 -0.000 0.000 0.248 29 V C 2.187 178.272 176.094 -0.016 0.000 1.055 29 V CA 2.004 64.297 62.300 -0.012 0.000 1.049 29 V CB -0.368 31.449 31.823 -0.011 0.000 0.662 29 V HN 0.308 nan 8.190 nan 0.000 0.455 30 I N -0.762 119.806 120.570 -0.003 0.000 2.286 30 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 30 I C 2.343 178.455 176.117 -0.009 0.000 1.104 30 I CA 1.087 62.383 61.300 -0.007 0.000 1.397 30 I CB -0.354 37.652 38.000 0.010 0.000 1.072 30 I HN 0.189 nan 8.210 nan 0.000 0.417 31 I N 1.020 121.592 120.570 0.003 0.000 2.118 31 I HA -0.338 3.832 4.170 -0.000 0.000 0.241 31 I C 2.191 178.245 176.117 -0.105 0.000 1.070 31 I CA 1.911 63.196 61.300 -0.026 0.000 1.327 31 I CB -1.256 36.723 38.000 -0.035 0.000 1.034 31 I HN 0.280 nan 8.210 nan 0.000 0.405 32 D N 0.831 121.159 120.400 -0.119 0.000 2.149 32 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 32 D C 2.242 178.497 176.300 -0.074 0.000 0.990 32 D CA 1.581 55.505 54.000 -0.126 0.000 0.839 32 D CB -0.092 40.658 40.800 -0.083 0.000 0.948 32 D HN 0.351 nan 8.370 nan 0.000 0.460 33 A N 0.379 123.168 122.820 -0.052 0.000 1.898 33 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 33 A C 2.379 179.929 177.584 -0.056 0.000 1.181 33 A CA 0.864 52.875 52.037 -0.044 0.000 0.620 33 A CB -0.726 18.250 19.000 -0.040 0.000 0.819 33 A HN 0.209 nan 8.150 nan 0.000 0.442 34 L N -0.607 120.582 121.223 -0.057 0.000 2.017 34 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 34 L C 2.537 179.405 176.870 -0.003 0.000 1.073 34 L CA 1.121 55.921 54.840 -0.067 0.000 0.745 34 L CB -0.636 41.441 42.059 0.030 0.000 0.894 34 L HN 0.236 nan 8.230 nan 0.000 0.432 35 V N 0.000 119.920 119.914 0.009 0.000 2.287 35 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 35 V C 2.496 178.604 176.094 0.024 0.000 1.053 35 V CA 1.867 64.185 62.300 0.031 0.000 1.027 35 V CB -0.550 31.242 31.823 -0.051 0.000 0.646 35 V HN 0.422 nan 8.190 nan 0.000 0.447 36 K N 0.179 120.575 120.400 -0.007 0.000 2.063 36 K HA -0.125 4.194 4.320 -0.000 0.000 0.208 36 K C 2.246 178.848 176.600 0.004 0.000 1.048 36 K CA 1.515 57.803 56.287 0.001 0.000 0.928 36 K CB -0.673 31.822 32.500 -0.009 0.000 0.713 36 K HN 0.564 nan 8.250 nan 0.000 0.442 37 G N 1.007 109.798 108.800 -0.015 0.000 2.408 37 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 37 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 37 G C 1.612 176.512 174.900 0.000 0.000 1.150 37 G CA 0.882 45.969 45.100 -0.022 0.000 0.776 37 G HN 0.350 nan 8.290 nan 0.000 0.542 38 A N 0.819 123.654 122.820 0.025 0.000 1.877 38 A HA 0.056 4.376 4.320 -0.000 0.000 0.216 38 A C 2.393 180.022 177.584 0.074 0.000 1.186 38 A CA 1.261 53.347 52.037 0.080 0.000 0.620 38 A CB -0.368 18.727 19.000 0.158 0.000 0.822 38 A HN 0.361 nan 8.150 nan 0.000 0.443 39 I N -0.363 120.246 120.570 0.064 0.000 2.163 39 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 39 I C 2.537 178.680 176.117 0.044 0.000 1.085 39 I CA 1.840 63.175 61.300 0.057 0.000 1.347 39 I CB -0.493 37.538 38.000 0.051 0.000 1.044 39 I HN 0.429 nan 8.210 nan 0.000 0.408 40 E N 0.253 120.472 120.200 0.033 0.000 2.058 40 E HA -0.288 4.062 4.350 -0.000 0.000 0.194 40 E C 2.238 178.856 176.600 0.029 0.000 0.997 40 E CA 1.199 57.615 56.400 0.026 0.000 0.801 40 E CB -0.138 29.572 29.700 0.016 0.000 0.746 40 E HN 0.206 nan 8.360 nan 0.000 0.450 41 R N 0.879 121.399 120.500 0.033 0.000 2.081 41 R HA -0.062 4.278 4.340 -0.000 0.000 0.235 41 R C 2.106 178.436 176.300 0.049 0.000 1.131 41 R CA 1.569 57.693 56.100 0.039 0.000 0.960 41 R CB -0.260 30.066 30.300 0.043 0.000 0.856 41 R HN 0.183 nan 8.270 nan 0.000 0.436 42 M N -0.626 119.008 119.600 0.057 0.000 2.117 42 M HA -0.093 4.387 4.480 -0.000 0.000 0.262 42 M C 2.249 178.578 176.300 0.048 0.000 1.065 42 M CA 1.866 57.200 55.300 0.058 0.000 1.114 42 M CB -0.401 32.237 32.600 0.064 0.000 1.361 42 M HN 0.303 nan 8.290 nan 0.000 0.408 43 A N 0.502 123.347 122.820 0.041 0.000 1.933 43 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 43 A C 2.280 179.882 177.584 0.030 0.000 1.175 43 A CA 2.150 54.207 52.037 0.034 0.000 0.628 43 A CB -0.919 18.099 19.000 0.029 0.000 0.814 43 A HN 0.598 nan 8.150 nan 0.000 0.444 44 S N -0.344 115.374 115.700 0.030 0.000 2.447 44 S HA 0.006 4.476 4.470 -0.000 0.000 0.233 44 S C 1.415 176.033 174.600 0.031 0.000 1.006 44 S CA 1.251 59.466 58.200 0.026 0.000 0.957 44 S CB -0.497 62.717 63.200 0.023 0.000 0.773 44 S HN 0.436 nan 8.310 nan 0.000 0.507 45 L N 0.801 122.050 121.223 0.043 0.000 2.611 45 L HA 0.394 4.734 4.340 -0.000 0.000 0.229 45 L C 1.769 178.668 176.870 0.048 0.000 1.137 45 L CA 0.300 55.172 54.840 0.054 0.000 0.901 45 L CB -0.262 41.845 42.059 0.079 0.000 1.098 45 L HN 0.596 nan 8.230 nan 0.000 0.456 46 G N -0.330 108.492 108.800 0.037 0.000 2.176 46 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.232 46 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.232 46 G C 0.275 175.193 174.900 0.030 0.000 0.986 46 G CA -0.103 45.016 45.100 0.031 0.000 0.643 46 G HN 0.064 nan 8.290 nan 0.000 0.522 47 V N 1.971 121.906 119.914 0.035 0.000 2.529 47 V HA 0.256 4.376 4.120 -0.000 0.000 0.292 47 V C 0.954 177.065 176.094 0.029 0.000 1.028 47 V CA 0.053 62.373 62.300 0.032 0.000 1.074 47 V CB 1.023 32.868 31.823 0.038 0.000 0.958 47 V HN 0.435 nan 8.190 nan 0.000 0.481 48 E N 4.046 124.260 120.200 0.024 0.000 2.373 48 E HA 0.080 4.430 4.350 -0.000 0.000 0.267 48 E C 0.718 177.334 176.600 0.027 0.000 1.032 48 E CA -0.382 56.032 56.400 0.022 0.000 0.889 48 E CB 0.908 30.619 29.700 0.018 0.000 0.984 48 E HN 0.592 nan 8.360 nan 0.000 0.425 49 E N 2.308 122.523 120.200 0.026 0.000 2.118 49 E HA -0.201 4.148 4.350 -0.000 0.000 0.195 49 E C 1.399 178.018 176.600 0.032 0.000 0.992 49 E CA 0.964 57.382 56.400 0.030 0.000 0.804 49 E CB -0.120 29.596 29.700 0.027 0.000 0.741 49 E HN 0.541 nan 8.360 nan 0.000 0.458 50 N N 0.974 119.690 118.700 0.027 0.000 2.453 50 N HA -0.123 4.617 4.740 -0.000 0.000 0.183 50 N C 0.776 176.303 175.510 0.028 0.000 1.041 50 N CA 0.676 53.742 53.050 0.026 0.000 0.900 50 N CB -0.227 38.272 38.487 0.020 0.000 0.961 50 N HN 0.035 nan 8.380 nan 0.000 0.443 51 N N 0.283 118.999 118.700 0.027 0.000 2.251 51 N HA 0.285 5.024 4.740 -0.000 0.000 0.217 51 N C -0.582 174.949 175.510 0.034 0.000 1.124 51 N CA -0.060 53.004 53.050 0.024 0.000 0.843 51 N CB 0.787 39.282 38.487 0.015 0.000 1.024 51 N HN 0.322 nan 8.380 nan 0.000 0.501 52 I N 1.791 122.391 120.570 0.050 0.000 2.382 52 I HA 0.310 4.480 4.170 -0.000 0.000 0.285 52 I C -0.631 175.543 176.117 0.095 0.000 1.007 52 I CA -0.570 60.772 61.300 0.071 0.000 1.142 52 I CB 1.420 39.462 38.000 0.071 0.000 1.289 52 I HN -0.266 nan 8.210 nan 0.000 0.453 53 I N 7.004 127.657 120.570 0.138 0.000 2.339 53 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 53 I C -0.079 176.198 176.117 0.266 0.000 0.994 53 I CA -0.594 60.828 61.300 0.203 0.000 1.191 53 I CB 1.517 39.671 38.000 0.256 0.000 1.343 53 I HN 0.315 nan 8.210 nan 0.000 0.458 54 I N 4.894 125.550 120.570 0.144 0.000 2.412 54 I HA 0.492 4.662 4.170 -0.000 0.000 0.296 54 I C 0.081 176.106 176.117 -0.153 0.000 0.987 54 I CA -0.534 60.800 61.300 0.058 0.000 1.180 54 I CB 1.658 39.708 38.000 0.084 0.000 1.340 54 I HN 0.551 nan 8.210 nan 0.000 0.455 55 E N 3.659 123.628 120.200 -0.385 0.000 2.416 55 E HA 0.723 5.073 4.350 -0.000 0.000 0.273 55 E C -1.118 175.151 176.600 -0.552 0.000 0.935 55 E CA -0.494 55.545 56.400 -0.602 0.000 0.784 55 E CB 2.134 31.078 29.700 -1.261 0.000 1.301 55 E HN 0.717 nan 8.360 nan 0.000 0.454 56 T N -0.894 113.376 114.554 -0.474 0.000 2.896 56 T HA 0.787 5.137 4.350 -0.000 0.000 0.297 56 T C -0.502 174.048 174.700 -0.251 0.000 1.108 56 T CA -0.337 61.465 62.100 -0.497 0.000 1.004 56 T CB 0.896 69.472 68.868 -0.486 0.000 1.159 56 T HN 0.763 nan 8.240 nan 0.000 0.499 57 V N -1.360 118.463 119.914 -0.153 0.000 3.130 57 V HA 0.730 4.850 4.120 -0.000 0.000 0.310 57 V C -2.408 173.715 176.094 0.049 0.000 1.158 57 V CA -2.532 59.751 62.300 -0.030 0.000 1.029 57 V CB 1.478 33.306 31.823 0.009 0.000 1.057 57 V HN 0.618 nan 8.190 nan 0.000 0.436 58 P HA 0.187 nan 4.420 nan 0.000 0.213 58 P C 0.641 178.125 177.300 0.307 0.000 1.170 58 P CA 1.769 64.978 63.100 0.182 0.000 0.889 58 P CB 0.052 31.856 31.700 0.174 0.000 0.782 59 G N -1.947 106.998 108.800 0.242 0.000 2.730 59 G HA2 0.352 4.312 3.960 -0.000 0.000 0.289 59 G HA3 0.352 4.312 3.960 -0.000 0.000 0.289 59 G C 0.659 175.610 174.900 0.085 0.000 1.341 59 G CA -0.171 45.035 45.100 0.176 0.000 0.932 59 G HN -0.142 nan 8.290 nan 0.000 0.481 60 S N -0.908 114.796 115.700 0.007 0.000 2.400 60 S HA -0.182 4.288 4.470 -0.000 0.000 0.232 60 S C 1.746 176.366 174.600 0.034 0.000 1.025 60 S CA 1.336 59.541 58.200 0.009 0.000 0.993 60 S CB -0.427 62.751 63.200 -0.036 0.000 0.808 60 S HN 0.530 nan 8.310 nan 0.000 0.478 61 Y N 2.081 122.333 120.300 -0.079 0.000 2.333 61 Y HA -0.148 4.402 4.550 -0.000 0.000 0.290 61 Y C 1.828 177.732 175.900 0.006 0.000 1.144 61 Y CA 1.358 59.427 58.100 -0.052 0.000 1.228 61 Y CB -0.008 38.403 38.460 -0.083 0.000 0.985 61 Y HN 0.170 nan 8.280 nan 0.000 0.542 62 E N -0.101 120.216 120.200 0.194 0.000 2.502 62 E HA -0.034 4.316 4.350 -0.000 0.000 0.194 62 E C 1.888 178.547 176.600 0.100 0.000 1.062 62 E CA 0.293 56.795 56.400 0.169 0.000 0.867 62 E CB -0.232 29.562 29.700 0.158 0.000 0.888 62 E HN 0.514 nan 8.360 nan 0.000 0.510 63 L N 0.621 121.872 121.223 0.047 0.000 2.017 63 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 63 L C -0.681 176.211 176.870 0.037 0.000 1.073 63 L CA 1.424 56.281 54.840 0.028 0.000 0.745 63 L CB -1.304 40.757 42.059 0.003 0.000 0.894 63 L HN 0.173 nan 8.230 nan 0.000 0.432 64 P HA -0.236 nan 4.420 nan 0.000 0.214 64 P C 1.393 178.780 177.300 0.144 0.000 1.162 64 P CA 1.543 64.675 63.100 0.053 0.000 0.879 64 P CB -0.196 31.505 31.700 0.002 0.000 0.786 65 W N 0.548 121.830 121.300 -0.031 0.000 2.436 65 W HA -0.052 4.608 4.660 -0.000 0.000 0.284 65 W C 2.047 178.580 176.519 0.024 0.000 1.225 65 W CA 1.363 58.708 57.345 -0.000 0.000 1.271 65 W CB -0.669 28.796 29.460 0.009 0.000 1.114 65 W HN -0.059 nan 8.180 nan 0.000 0.559 66 G N 0.423 109.278 108.800 0.092 0.000 2.446 66 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.217 66 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.217 66 G C 1.391 176.281 174.900 -0.018 0.000 1.168 66 G CA 1.737 46.835 45.100 -0.004 0.000 0.771 66 G HN 0.225 nan 8.290 nan 0.000 0.551 67 T N 0.627 115.195 114.554 0.023 0.000 2.708 67 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 67 T C 2.288 176.966 174.700 -0.036 0.000 1.037 67 T CA 1.377 63.522 62.100 0.074 0.000 1.146 67 T CB -0.156 68.744 68.868 0.054 0.000 0.865 67 T HN 0.178 nan 8.240 nan 0.000 0.435 68 K N 1.151 121.457 120.400 -0.157 0.000 2.044 68 K HA -0.143 4.176 4.320 -0.000 0.000 0.210 68 K C 2.272 178.650 176.600 -0.370 0.000 1.049 68 K CA 1.387 57.495 56.287 -0.299 0.000 0.927 68 K CB -0.132 32.081 32.500 -0.478 0.000 0.713 68 K HN 0.142 nan 8.250 nan 0.000 0.443 69 R N -0.239 119.974 120.500 -0.479 0.000 2.115 69 R HA -0.067 4.273 4.340 -0.000 0.000 0.226 69 R C 2.203 178.453 176.300 -0.083 0.000 1.100 69 R CA 0.539 56.428 56.100 -0.352 0.000 0.980 69 R CB -0.835 29.207 30.300 -0.429 0.000 0.875 69 R HN 0.263 nan 8.270 nan 0.000 0.445 70 F N 1.558 121.392 119.950 -0.193 0.000 2.134 70 F HA -0.126 4.400 4.527 -0.000 0.000 0.299 70 F C 2.064 177.800 175.800 -0.108 0.000 1.097 70 F CA 0.743 58.670 58.000 -0.121 0.000 1.264 70 F CB -0.626 38.315 39.000 -0.098 0.000 1.001 70 F HN -0.298 nan 8.300 nan 0.000 0.479 71 V N 0.741 120.547 119.914 -0.180 0.000 2.295 71 V HA -0.303 3.817 4.120 -0.000 0.000 0.246 71 V C 2.283 178.272 176.094 -0.175 0.000 1.049 71 V CA 2.258 64.398 62.300 -0.267 0.000 1.024 71 V CB -0.705 30.996 31.823 -0.203 0.000 0.648 71 V HN 0.228 nan 8.190 nan 0.000 0.447 72 D N -0.388 119.929 120.400 -0.139 0.000 2.104 72 D HA -0.193 4.447 4.640 -0.000 0.000 0.194 72 D C 2.300 178.557 176.300 -0.071 0.000 0.994 72 D CA 1.483 55.418 54.000 -0.109 0.000 0.830 72 D CB -0.314 40.413 40.800 -0.121 0.000 0.959 72 D HN 0.319 nan 8.370 nan 0.000 0.452 73 R N 0.367 120.844 120.500 -0.039 0.000 2.081 73 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 73 R C 2.136 178.428 176.300 -0.013 0.000 1.131 73 R CA 1.095 57.194 56.100 -0.003 0.000 0.960 73 R CB 0.090 30.421 30.300 0.052 0.000 0.856 73 R HN 0.113 nan 8.270 nan 0.000 0.436 74 Q N 0.055 119.827 119.800 -0.046 0.000 2.061 74 Q HA -0.144 4.196 4.340 -0.000 0.000 0.204 74 Q C 2.061 178.016 176.000 -0.075 0.000 0.984 74 Q CA 1.853 57.608 55.803 -0.079 0.000 0.846 74 Q CB -0.397 28.217 28.738 -0.206 0.000 0.902 74 Q HN 0.434 nan 8.270 nan 0.000 0.421 75 A N 1.085 123.852 122.820 -0.089 0.000 1.902 75 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 75 A C 2.138 179.694 177.584 -0.046 0.000 1.181 75 A CA 1.787 53.781 52.037 -0.070 0.000 0.623 75 A CB -0.435 18.520 19.000 -0.076 0.000 0.818 75 A HN 0.297 nan 8.150 nan 0.000 0.443 76 K N -0.512 119.865 120.400 -0.038 0.000 2.147 76 K HA 0.019 4.338 4.320 -0.000 0.000 0.205 76 K C 1.540 178.130 176.600 -0.017 0.000 1.049 76 K CA 1.030 57.303 56.287 -0.024 0.000 0.936 76 K CB -0.244 32.244 32.500 -0.019 0.000 0.722 76 K HN 0.475 nan 8.250 nan 0.000 0.446 77 L N -0.317 120.897 121.223 -0.016 0.000 2.552 77 L HA 0.054 4.394 4.340 -0.000 0.000 0.227 77 L C 0.955 177.817 176.870 -0.013 0.000 1.146 77 L CA 0.582 55.417 54.840 -0.008 0.000 0.858 77 L CB 0.049 42.107 42.059 -0.001 0.000 0.969 77 L HN 0.556 nan 8.230 nan 0.000 0.451 78 G N 0.225 109.013 108.800 -0.021 0.000 2.147 78 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.244 78 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.244 78 G C 0.281 175.166 174.900 -0.025 0.000 1.005 78 G CA -0.077 45.010 45.100 -0.022 0.000 0.713 78 G HN 0.222 nan 8.290 nan 0.000 0.515 79 K N 0.542 120.922 120.400 -0.032 0.000 3.206 79 K HA 0.282 4.601 4.320 -0.000 0.000 0.180 79 K C -2.564 173.997 176.600 -0.064 0.000 1.088 79 K CA -1.507 54.759 56.287 -0.036 0.000 0.872 79 K CB 1.892 34.379 32.500 -0.021 0.000 0.976 79 K HN 0.345 nan 8.250 nan 0.000 0.564 80 P HA 0.056 nan 4.420 nan 0.000 0.269 80 P C 0.190 177.420 177.300 -0.117 0.000 1.209 80 P CA -0.115 62.924 63.100 -0.102 0.000 0.776 80 P CB 0.957 32.607 31.700 -0.084 0.000 0.876 81 L N 2.581 123.703 121.223 -0.169 0.000 2.395 81 L HA 0.177 4.517 4.340 -0.000 0.000 0.269 81 L C 1.474 178.271 176.870 -0.121 0.000 1.133 81 L CA -0.045 54.693 54.840 -0.171 0.000 0.812 81 L CB 0.301 42.195 42.059 -0.276 0.000 1.125 81 L HN 0.331 nan 8.230 nan 0.000 0.452 82 D N 0.552 120.898 120.400 -0.090 0.000 2.355 82 D HA 0.125 4.765 4.640 -0.000 0.000 0.206 82 D C -0.056 176.208 176.300 -0.061 0.000 1.010 82 D CA 0.756 54.714 54.000 -0.071 0.000 0.875 82 D CB 1.525 42.294 40.800 -0.052 0.000 0.966 82 D HN 0.194 nan 8.370 nan 0.000 0.512 83 V N 0.115 119.991 119.914 -0.062 0.000 3.167 83 V HA 0.465 4.585 4.120 -0.000 0.000 0.293 83 V C -1.923 174.144 176.094 -0.045 0.000 1.379 83 V CA -0.777 61.498 62.300 -0.041 0.000 1.019 83 V CB 2.596 34.412 31.823 -0.012 0.000 1.115 83 V HN -0.204 nan 8.190 nan 0.000 0.442 84 V N 6.052 125.950 119.914 -0.027 0.000 2.925 84 V HA 0.682 4.802 4.120 -0.000 0.000 0.311 84 V C -1.122 174.991 176.094 0.032 0.000 1.104 84 V CA -0.508 61.792 62.300 0.000 0.000 0.954 84 V CB 2.210 34.014 31.823 -0.032 0.000 1.022 84 V HN 0.788 nan 8.190 nan 0.000 0.427 85 I N 7.477 128.090 120.570 0.072 0.000 2.502 85 I HA 0.397 4.566 4.170 -0.000 0.000 0.276 85 I C -2.518 173.629 176.117 0.050 0.000 1.057 85 I CA -1.787 59.544 61.300 0.051 0.000 1.163 85 I CB 1.882 39.947 38.000 0.108 0.000 1.288 85 I HN 0.449 nan 8.210 nan 0.000 0.479 86 P HA 0.335 nan 4.420 nan 0.000 0.282 86 P C -0.549 176.692 177.300 -0.098 0.000 1.262 86 P CA 0.097 63.190 63.100 -0.011 0.000 0.773 86 P CB 1.246 32.934 31.700 -0.020 0.000 0.879 87 I N 2.588 123.152 120.570 -0.009 0.000 2.465 87 I HA 0.675 4.845 4.170 -0.000 0.000 0.291 87 I C 0.523 176.663 176.117 0.037 0.000 1.014 87 I CA -0.364 60.927 61.300 -0.014 0.000 1.093 87 I CB 2.403 40.501 38.000 0.163 0.000 1.267 87 I HN 0.414 nan 8.210 nan 0.000 0.431 88 G N 4.469 113.255 108.800 -0.024 0.000 2.692 88 G HA2 0.671 4.631 3.960 -0.000 0.000 0.291 88 G HA3 0.671 4.631 3.960 -0.000 0.000 0.291 88 G C -1.909 173.014 174.900 0.038 0.000 1.423 88 G CA -0.424 44.695 45.100 0.032 0.000 0.843 88 G HN 0.282 nan 8.290 nan 0.000 0.486 89 V N 1.037 121.005 119.914 0.089 0.000 2.482 89 V HA 0.501 4.621 4.120 -0.000 0.000 0.295 89 V C -0.502 175.668 176.094 0.127 0.000 1.026 89 V CA -0.471 61.893 62.300 0.107 0.000 0.856 89 V CB 1.308 33.205 31.823 0.124 0.000 1.001 89 V HN 0.601 nan 8.190 nan 0.000 0.424 90 L N 6.201 127.507 121.223 0.139 0.000 2.313 90 L HA 0.659 4.999 4.340 -0.000 0.000 0.283 90 L C -0.739 176.348 176.870 0.363 0.000 1.013 90 L CA -0.267 54.702 54.840 0.215 0.000 0.816 90 L CB 1.905 44.039 42.059 0.125 0.000 1.236 90 L HN 0.493 nan 8.230 nan 0.000 0.419 91 I N 3.207 123.941 120.570 0.273 0.000 2.447 91 I HA 0.268 4.438 4.170 -0.000 0.000 0.287 91 I C -0.176 175.853 176.117 -0.147 0.000 1.023 91 I CA -1.012 60.318 61.300 0.050 0.000 1.083 91 I CB 1.945 39.974 38.000 0.049 0.000 1.245 91 I HN 0.426 nan 8.210 nan 0.000 0.434 92 K N 4.326 124.268 120.400 -0.763 0.000 2.524 92 K HA 0.236 4.556 4.320 -0.000 0.000 0.279 92 K C 0.187 176.645 176.600 -0.237 0.000 0.993 92 K CA 0.540 56.350 56.287 -0.796 0.000 1.030 92 K CB 0.487 32.413 32.500 -0.956 0.000 0.891 92 K HN 0.733 nan 8.250 nan 0.000 0.488 93 G N 1.147 109.902 108.800 -0.075 0.000 3.135 93 G HA2 0.168 4.128 3.960 -0.000 0.000 0.159 93 G HA3 0.168 4.128 3.960 -0.000 0.000 0.159 93 G C 0.060 174.958 174.900 -0.003 0.000 1.244 93 G CA -0.282 44.818 45.100 -0.000 0.000 0.965 93 G HN 0.559 nan 8.290 nan 0.000 0.599 94 S N -0.654 115.060 115.700 0.023 0.000 2.478 94 S HA 0.115 4.585 4.470 -0.000 0.000 0.222 94 S C 1.475 176.096 174.600 0.035 0.000 1.008 94 S CA 1.068 59.280 58.200 0.019 0.000 0.928 94 S CB -0.113 63.098 63.200 0.018 0.000 0.781 94 S HN 0.921 nan 8.310 nan 0.000 0.518 95 T N -0.795 113.794 114.554 0.057 0.000 2.893 95 T HA 0.400 4.750 4.350 -0.000 0.000 0.281 95 T C 0.758 175.536 174.700 0.130 0.000 1.027 95 T CA -0.656 61.492 62.100 0.080 0.000 0.953 95 T CB 0.400 69.302 68.868 0.057 0.000 1.434 95 T HN -0.131 nan 8.240 nan 0.000 0.597 96 M N 0.062 119.767 119.600 0.176 0.000 2.494 96 M HA 0.165 4.645 4.480 -0.000 0.000 0.232 96 M C 1.650 178.106 176.300 0.260 0.000 1.137 96 M CA 0.276 55.678 55.300 0.169 0.000 1.012 96 M CB -1.665 31.055 32.600 0.200 0.000 1.567 96 M HN 0.762 nan 8.290 nan 0.000 0.486 97 H N -0.531 118.636 119.070 0.161 0.000 2.352 97 H HA -0.214 4.342 4.556 -0.000 0.000 0.299 97 H C 1.922 177.313 175.328 0.105 0.000 1.097 97 H CA 1.640 57.773 56.048 0.142 0.000 1.311 97 H CB 0.088 29.893 29.762 0.071 0.000 1.377 97 H HN 0.352 nan 8.280 nan 0.000 0.504 98 F N 2.174 122.162 119.950 0.063 0.000 2.091 98 F HA -0.241 4.285 4.527 -0.000 0.000 0.299 98 F C 2.095 177.856 175.800 -0.064 0.000 1.103 98 F CA 1.878 59.865 58.000 -0.021 0.000 1.228 98 F CB -0.158 38.836 39.000 -0.010 0.000 0.984 98 F HN 0.078 nan 8.300 nan 0.000 0.477 99 E N -0.361 119.760 120.200 -0.132 0.000 2.051 99 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 99 E C 2.005 178.373 176.600 -0.387 0.000 0.991 99 E CA 2.061 58.243 56.400 -0.363 0.000 0.799 99 E CB -0.752 28.724 29.700 -0.374 0.000 0.748 99 E HN 0.561 nan 8.360 nan 0.000 0.449 100 Y N 0.160 120.423 120.300 -0.061 0.000 2.242 100 Y HA -0.081 4.469 4.550 -0.000 0.000 0.291 100 Y C 2.086 177.933 175.900 -0.088 0.000 1.137 100 Y CA 0.753 58.817 58.100 -0.060 0.000 1.181 100 Y CB -0.378 38.064 38.460 -0.031 0.000 0.989 100 Y HN 0.033 nan 8.280 nan 0.000 0.527 101 I N -1.260 119.287 120.570 -0.039 0.000 2.286 101 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 101 I C 2.318 178.375 176.117 -0.099 0.000 1.104 101 I CA 1.216 62.496 61.300 -0.034 0.000 1.397 101 I CB -0.478 37.444 38.000 -0.129 0.000 1.072 101 I HN 0.046 nan 8.210 nan 0.000 0.417 102 S N 0.431 115.979 115.700 -0.254 0.000 2.353 102 S HA -0.262 4.208 4.470 -0.000 0.000 0.222 102 S C 1.706 176.236 174.600 -0.116 0.000 1.035 102 S CA 1.968 60.009 58.200 -0.265 0.000 1.025 102 S CB -0.393 62.475 63.200 -0.553 0.000 0.902 102 S HN 0.487 nan 8.310 nan 0.000 0.440 103 D N 1.400 121.745 120.400 -0.092 0.000 2.084 103 D HA -0.108 4.532 4.640 -0.000 0.000 0.194 103 D C 2.241 178.609 176.300 0.112 0.000 0.990 103 D CA 1.857 55.878 54.000 0.035 0.000 0.826 103 D CB -0.339 40.477 40.800 0.027 0.000 0.971 103 D HN 0.444 nan 8.370 nan 0.000 0.453 104 S N -1.578 114.153 115.700 0.051 0.000 2.406 104 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 104 S C 2.079 176.652 174.600 -0.045 0.000 1.020 104 S CA 1.438 59.648 58.200 0.016 0.000 0.965 104 S CB -0.767 62.440 63.200 0.012 0.000 0.798 104 S HN 0.211 nan 8.310 nan 0.000 0.488 105 T N 2.281 116.788 114.554 -0.078 0.000 2.777 105 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 105 T C 1.975 176.666 174.700 -0.014 0.000 1.040 105 T CA 1.855 63.896 62.100 -0.098 0.000 1.141 105 T CB -0.898 67.915 68.868 -0.093 0.000 0.868 105 T HN 0.552 nan 8.240 nan 0.000 0.444 106 T N 0.926 115.489 114.554 0.015 0.000 2.674 106 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 106 T C 1.771 176.373 174.700 -0.164 0.000 1.039 106 T CA 1.468 63.542 62.100 -0.044 0.000 1.150 106 T CB -0.438 68.339 68.868 -0.151 0.000 0.864 106 T HN 0.516 nan 8.240 nan 0.000 0.427 107 H N 0.900 119.908 119.070 -0.103 0.000 2.353 107 H HA 0.118 4.674 4.556 -0.000 0.000 0.300 107 H C 2.428 177.708 175.328 -0.080 0.000 1.090 107 H CA 1.443 57.432 56.048 -0.098 0.000 1.327 107 H CB -0.336 29.379 29.762 -0.077 0.000 1.383 107 H HN 0.379 nan 8.280 nan 0.000 0.508 108 A N 0.528 123.373 122.820 0.041 0.000 1.902 108 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 108 A C 2.321 179.901 177.584 -0.007 0.000 1.181 108 A CA 1.284 53.321 52.037 -0.001 0.000 0.623 108 A CB -0.714 18.254 19.000 -0.053 0.000 0.818 108 A HN 0.338 nan 8.150 nan 0.000 0.443 109 L N -1.653 119.562 121.223 -0.015 0.000 2.056 109 L HA -0.195 4.144 4.340 -0.000 0.000 0.207 109 L C 2.755 179.606 176.870 -0.032 0.000 1.078 109 L CA 1.696 56.533 54.840 -0.004 0.000 0.749 109 L CB -0.459 41.625 42.059 0.042 0.000 0.901 109 L HN 0.526 nan 8.230 nan 0.000 0.433 110 M N 0.484 120.036 119.600 -0.081 0.000 2.065 110 M HA -0.208 4.272 4.480 -0.000 0.000 0.259 110 M C 1.824 178.087 176.300 -0.062 0.000 1.069 110 M CA 1.870 57.105 55.300 -0.109 0.000 1.110 110 M CB -0.536 31.952 32.600 -0.187 0.000 1.328 110 M HN 0.115 nan 8.290 nan 0.000 0.405 111 N N 0.134 118.814 118.700 -0.033 0.000 2.459 111 N HA -0.068 4.671 4.740 -0.000 0.000 0.181 111 N C 1.546 177.053 175.510 -0.006 0.000 1.046 111 N CA 0.798 53.840 53.050 -0.012 0.000 0.904 111 N CB -0.451 38.042 38.487 0.010 0.000 0.964 111 N HN 0.355 nan 8.380 nan 0.000 0.444 112 L N 1.673 122.893 121.223 -0.005 0.000 2.201 112 L HA -0.084 4.256 4.340 -0.000 0.000 0.212 112 L C 2.001 178.862 176.870 -0.014 0.000 1.105 112 L CA 1.355 56.197 54.840 0.002 0.000 0.775 112 L CB -0.381 41.681 42.059 0.006 0.000 0.913 112 L HN 0.095 nan 8.230 nan 0.000 0.440 113 Q N -0.520 119.265 119.800 -0.026 0.000 2.112 113 Q HA -0.302 4.038 4.340 -0.000 0.000 0.206 113 Q C 2.094 178.074 176.000 -0.032 0.000 0.987 113 Q CA 2.061 57.844 55.803 -0.034 0.000 0.858 113 Q CB -0.307 28.405 28.738 -0.044 0.000 0.905 113 Q HN 0.664 nan 8.270 nan 0.000 0.420 114 E N 0.508 120.692 120.200 -0.026 0.000 2.110 114 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 114 E C 1.517 178.107 176.600 -0.017 0.000 0.988 114 E CA 0.930 57.317 56.400 -0.021 0.000 0.804 114 E CB 0.287 29.977 29.700 -0.016 0.000 0.745 114 E HN 0.078 nan 8.360 nan 0.000 0.458 115 K N -0.024 120.369 120.400 -0.011 0.000 2.116 115 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 115 K C 2.112 178.697 176.600 -0.026 0.000 1.052 115 K CA 1.263 57.546 56.287 -0.006 0.000 0.952 115 K CB -0.545 31.965 32.500 0.017 0.000 0.729 115 K HN 0.269 nan 8.250 nan 0.000 0.446 116 V N -1.338 118.553 119.914 -0.038 0.000 3.608 116 V HA 0.123 4.243 4.120 -0.000 0.000 0.269 116 V C 0.035 176.093 176.094 -0.060 0.000 1.245 116 V CA 0.411 62.674 62.300 -0.061 0.000 1.138 116 V CB -0.727 31.051 31.823 -0.075 0.000 0.841 116 V HN 0.251 nan 8.190 nan 0.000 0.451 117 D N 1.015 121.387 120.400 -0.048 0.000 2.689 117 D HA -0.201 4.439 4.640 -0.000 0.000 0.237 117 D C -0.147 176.119 176.300 -0.056 0.000 1.148 117 D CA 1.632 55.604 54.000 -0.048 0.000 0.656 117 D CB -1.044 39.727 40.800 -0.048 0.000 1.050 117 D HN 0.974 nan 8.370 nan 0.000 0.426 118 M N -3.812 115.757 119.600 -0.052 0.000 2.732 118 M HA 0.621 5.101 4.480 -0.000 0.000 0.272 118 M C -3.061 173.218 176.300 -0.036 0.000 1.203 118 M CA -1.785 53.486 55.300 -0.048 0.000 0.841 118 M CB 1.818 34.379 32.600 -0.064 0.000 1.685 118 M HN -0.325 nan 8.290 nan 0.000 0.492 119 P HA 0.299 nan 4.420 nan 0.000 0.271 119 P C -1.099 176.191 177.300 -0.017 0.000 1.216 119 P CA -0.318 62.775 63.100 -0.012 0.000 0.771 119 P CB 0.796 32.507 31.700 0.020 0.000 0.864 120 V N 5.213 125.116 119.914 -0.018 0.000 2.349 120 V HA 0.204 4.324 4.120 -0.000 0.000 0.284 120 V C 0.257 176.348 176.094 -0.006 0.000 1.014 120 V CA -0.738 61.555 62.300 -0.013 0.000 0.826 120 V CB 1.062 32.876 31.823 -0.015 0.000 1.009 120 V HN 0.414 nan 8.190 nan 0.000 0.431 121 I N 4.261 124.826 120.570 -0.009 0.000 2.634 121 I HA 0.153 4.323 4.170 -0.000 0.000 0.284 121 I C 0.103 176.169 176.117 -0.085 0.000 1.124 121 I CA -0.125 61.161 61.300 -0.024 0.000 1.417 121 I CB 0.456 38.453 38.000 -0.005 0.000 1.396 121 I HN 0.533 nan 8.210 nan 0.000 0.571 122 F N 5.351 125.123 119.950 -0.298 0.000 2.423 122 F HA 0.483 5.010 4.527 -0.000 0.000 0.356 122 F C 0.916 176.229 175.800 -0.812 0.000 1.170 122 F CA -0.915 56.849 58.000 -0.393 0.000 1.163 122 F CB 0.303 39.151 39.000 -0.254 0.000 1.318 122 F HN 0.465 nan 8.300 nan 0.000 0.569 123 G N 7.313 115.377 108.800 -1.226 0.000 4.098 123 G HA2 0.282 4.242 3.960 -0.000 0.000 0.300 123 G HA3 0.282 4.242 3.960 -0.000 0.000 0.300 123 G C -0.335 173.784 174.900 -1.303 0.000 1.187 123 G CA -0.292 43.568 45.100 -2.068 0.000 0.964 123 G HN 0.484 nan 8.290 nan 0.000 0.559 124 L N 1.058 121.496 121.223 -1.309 0.000 2.289 124 L HA 0.475 4.814 4.340 -0.000 0.000 0.285 124 L C -0.113 176.492 176.870 -0.442 0.000 1.049 124 L CA -0.665 53.730 54.840 -0.742 0.000 0.804 124 L CB 1.915 43.555 42.059 -0.699 0.000 1.195 124 L HN -0.002 nan 8.230 nan 0.000 0.428 125 L N 3.152 124.323 121.223 -0.087 0.000 2.289 125 L HA 0.380 4.720 4.340 -0.000 0.000 0.285 125 L C 0.207 177.127 176.870 0.083 0.000 1.049 125 L CA -0.359 54.515 54.840 0.057 0.000 0.804 125 L CB 1.587 43.710 42.059 0.106 0.000 1.195 125 L HN 0.613 nan 8.230 nan 0.000 0.428 126 T N -1.075 113.568 114.554 0.149 0.000 3.241 126 T HA 0.383 4.733 4.350 -0.000 0.000 0.387 126 T C -0.340 174.597 174.700 0.394 0.000 1.451 126 T CA -0.585 61.686 62.100 0.285 0.000 1.363 126 T CB 0.066 69.025 68.868 0.150 0.000 1.074 126 T HN 0.397 nan 8.240 nan 0.000 0.598 127 C N 3.659 123.139 119.300 0.300 0.000 2.365 127 C HA 0.517 4.976 4.460 -0.000 0.000 0.349 127 C C 1.880 176.795 174.990 -0.126 0.000 1.191 127 C CA -0.909 58.165 59.018 0.093 0.000 2.114 127 C CB 0.901 28.667 27.740 0.043 0.000 2.367 127 C HN 0.795 nan 8.230 nan 0.000 0.530 128 M N 1.254 120.770 119.600 -0.140 0.000 2.334 128 M HA 0.061 4.540 4.480 -0.000 0.000 0.266 128 M C 1.041 177.230 176.300 -0.185 0.000 1.082 128 M CA 0.992 56.143 55.300 -0.249 0.000 1.141 128 M CB -1.546 30.969 32.600 -0.142 0.000 1.380 128 M HN 0.907 nan 8.290 nan 0.000 0.440 129 T N -3.437 111.055 114.554 -0.104 0.000 2.906 129 T HA 0.372 4.722 4.350 -0.000 0.000 0.295 129 T C 0.672 175.346 174.700 -0.044 0.000 1.075 129 T CA -0.751 61.307 62.100 -0.071 0.000 1.005 129 T CB 2.610 71.447 68.868 -0.052 0.000 1.136 129 T HN 0.218 nan 8.240 nan 0.000 0.498 130 E N 0.176 120.359 120.200 -0.029 0.000 2.077 130 E HA -0.204 4.145 4.350 -0.000 0.000 0.193 130 E C 1.671 178.254 176.600 -0.029 0.000 0.989 130 E CA 1.186 57.576 56.400 -0.016 0.000 0.800 130 E CB 0.033 29.728 29.700 -0.008 0.000 0.746 130 E HN 0.665 nan 8.360 nan 0.000 0.452 131 E N 0.648 120.826 120.200 -0.036 0.000 2.058 131 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 131 E C 2.120 178.688 176.600 -0.054 0.000 0.997 131 E CA 1.287 57.659 56.400 -0.045 0.000 0.801 131 E CB -0.205 29.470 29.700 -0.041 0.000 0.746 131 E HN 0.438 nan 8.360 nan 0.000 0.450 132 Q N -0.158 119.614 119.800 -0.047 0.000 2.061 132 Q HA -0.167 4.173 4.340 -0.000 0.000 0.204 132 Q C 2.142 178.099 176.000 -0.071 0.000 0.984 132 Q CA 1.770 57.542 55.803 -0.051 0.000 0.846 132 Q CB -0.209 28.509 28.738 -0.035 0.000 0.902 132 Q HN 0.260 nan 8.270 nan 0.000 0.421 133 A N 0.588 123.378 122.820 -0.051 0.000 1.902 133 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 133 A C 2.054 179.590 177.584 -0.080 0.000 1.181 133 A CA 1.115 53.121 52.037 -0.052 0.000 0.623 133 A CB -0.685 18.312 19.000 -0.005 0.000 0.818 133 A HN 0.305 nan 8.150 nan 0.000 0.443 134 L N -0.772 120.408 121.223 -0.071 0.000 2.042 134 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 134 L C 3.096 179.895 176.870 -0.118 0.000 1.076 134 L CA 1.161 55.950 54.840 -0.085 0.000 0.749 134 L CB -0.535 41.476 42.059 -0.080 0.000 0.893 134 L HN 0.441 nan 8.230 nan 0.000 0.432 135 A N 0.074 122.821 122.820 -0.122 0.000 1.933 135 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 135 A C 2.295 179.766 177.584 -0.188 0.000 1.175 135 A CA 1.391 53.350 52.037 -0.130 0.000 0.628 135 A CB -0.434 18.507 19.000 -0.098 0.000 0.814 135 A HN 0.330 nan 8.150 nan 0.000 0.444 136 R N -0.752 119.582 120.500 -0.277 0.000 2.323 136 R HA 0.177 4.516 4.340 -0.000 0.000 0.198 136 R C 1.401 177.426 176.300 -0.459 0.000 0.988 136 R CA 0.622 56.383 56.100 -0.565 0.000 1.041 136 R CB -0.103 29.790 30.300 -0.679 0.000 0.926 136 R HN 0.461 nan 8.270 nan 0.000 0.476 137 A N -0.317 122.350 122.820 -0.255 0.000 2.430 137 A HA 0.340 4.660 4.320 -0.000 0.000 0.243 137 A C 1.208 178.723 177.584 -0.115 0.000 1.254 137 A CA 0.319 52.243 52.037 -0.188 0.000 0.914 137 A CB 0.295 19.223 19.000 -0.121 0.000 0.998 137 A HN 0.294 nan 8.150 nan 0.000 0.515 138 G N 0.508 109.251 108.800 -0.096 0.000 2.160 138 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.251 138 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.251 138 G C 0.549 175.483 174.900 0.056 0.000 1.008 138 G CA 0.683 45.793 45.100 0.016 0.000 0.724 138 G HN 1.371 nan 8.290 nan 0.000 0.514 139 I N -2.013 118.522 120.570 -0.058 0.000 3.947 139 I HA 0.324 4.493 4.170 -0.000 0.000 0.327 139 I C 0.057 176.044 176.117 -0.217 0.000 1.519 139 I CA -0.497 60.753 61.300 -0.083 0.000 1.122 139 I CB 0.155 38.137 38.000 -0.030 0.000 1.146 139 I HN 0.014 nan 8.210 nan 0.000 0.442 140 D N 1.277 121.506 120.400 -0.284 0.000 2.344 140 D HA 0.049 4.689 4.640 -0.000 0.000 0.244 140 D C 0.674 176.710 176.300 -0.439 0.000 1.134 140 D CA -0.302 53.547 54.000 -0.253 0.000 0.930 140 D CB 1.199 41.880 40.800 -0.199 0.000 1.175 140 D HN 0.238 nan 8.370 nan 0.000 0.437 141 E N 0.178 120.230 120.200 -0.248 0.000 2.171 141 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 141 E C 1.478 177.981 176.600 -0.162 0.000 0.997 141 E CA 1.612 57.905 56.400 -0.179 0.000 0.810 141 E CB -0.059 29.596 29.700 -0.075 0.000 0.738 141 E HN 0.617 nan 8.360 nan 0.000 0.467 142 A N -0.085 122.637 122.820 -0.164 0.000 2.267 142 A HA -0.007 4.313 4.320 -0.000 0.000 0.213 142 A C -0.142 177.459 177.584 0.027 0.000 1.192 142 A CA -0.110 51.907 52.037 -0.035 0.000 0.851 142 A CB -0.058 18.933 19.000 -0.015 0.000 0.881 142 A HN 0.306 nan 8.150 nan 0.000 0.494 143 H N 0.369 119.439 119.070 -0.000 0.000 2.604 143 H HA -0.167 4.389 4.556 -0.000 0.000 0.321 143 H C 1.563 176.901 175.328 0.016 0.000 1.132 143 H CA 0.825 56.876 56.048 0.006 0.000 1.129 143 H CB -1.911 27.856 29.762 0.008 0.000 1.526 143 H HN 0.742 nan 8.280 nan 0.000 0.415 144 S N -1.413 114.312 115.700 0.042 0.000 2.383 144 S HA -0.051 4.419 4.470 -0.000 0.000 0.227 144 S C 1.528 176.173 174.600 0.075 0.000 1.026 144 S CA 1.177 59.405 58.200 0.047 0.000 0.981 144 S CB 0.444 63.652 63.200 0.013 0.000 0.818 144 S HN 0.392 nan 8.310 nan 0.000 0.472 145 M N 0.695 120.344 119.600 0.081 0.000 2.318 145 M HA 0.441 4.921 4.480 -0.000 0.000 0.215 145 M C 0.241 176.671 176.300 0.217 0.000 0.833 145 M CA -0.686 54.701 55.300 0.145 0.000 1.867 145 M CB 0.651 33.305 32.600 0.091 0.000 1.128 145 M HN 0.446 nan 8.290 nan 0.000 0.906 146 H N -0.649 118.476 119.070 0.092 0.000 2.990 146 H HA 0.353 4.909 4.556 -0.000 0.000 0.336 146 H C -1.845 173.536 175.328 0.089 0.000 1.306 146 H CA -0.952 55.142 56.048 0.075 0.000 1.118 146 H CB 0.484 30.273 29.762 0.045 0.000 1.856 146 H HN 0.412 nan 8.280 nan 0.000 0.538 147 N N 0.951 119.642 118.700 -0.014 0.000 2.406 147 N HA 0.004 4.743 4.740 -0.000 0.000 0.265 147 N C 0.622 175.987 175.510 -0.241 0.000 1.203 147 N CA 0.301 53.267 53.050 -0.140 0.000 0.945 147 N CB -0.343 38.105 38.487 -0.066 0.000 1.165 147 N HN 0.571 nan 8.380 nan 0.000 0.485 148 H N 1.898 120.567 119.070 -0.667 0.000 2.489 148 H HA -0.073 4.483 4.556 -0.000 0.000 0.293 148 H C 1.574 176.121 175.328 -1.301 0.000 1.066 148 H CA 0.663 56.199 56.048 -0.852 0.000 1.305 148 H CB 0.446 29.742 29.762 -0.776 0.000 1.386 148 H HN 0.681 nan 8.280 nan 0.000 0.551 149 G N 1.158 109.382 108.800 -0.960 0.000 2.442 149 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 149 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 149 G C 1.415 176.135 174.900 -0.301 0.000 1.141 149 G CA 0.737 45.418 45.100 -0.699 0.000 0.763 149 G HN 0.465 nan 8.290 nan 0.000 0.554 150 E N 0.661 120.743 120.200 -0.197 0.000 2.058 150 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 150 E C 2.142 178.728 176.600 -0.023 0.000 0.997 150 E CA 1.230 57.598 56.400 -0.052 0.000 0.801 150 E CB -0.088 29.616 29.700 0.007 0.000 0.746 150 E HN 0.347 nan 8.360 nan 0.000 0.450 151 D N -0.050 120.301 120.400 -0.082 0.000 2.144 151 D HA -0.167 4.473 4.640 -0.000 0.000 0.199 151 D C 1.686 178.090 176.300 0.172 0.000 0.984 151 D CA 0.818 54.828 54.000 0.016 0.000 0.834 151 D CB -0.297 40.492 40.800 -0.018 0.000 0.955 151 D HN 0.336 nan 8.370 nan 0.000 0.465 152 W N 1.438 122.773 121.300 0.057 0.000 2.388 152 W HA 0.091 4.751 4.660 -0.000 0.000 0.294 152 W C 2.549 179.096 176.519 0.047 0.000 1.212 152 W CA 0.713 58.088 57.345 0.051 0.000 1.271 152 W CB -1.496 27.990 29.460 0.044 0.000 1.126 152 W HN 0.015 nan 8.180 nan 0.000 0.535 153 G N 0.560 109.505 108.800 0.241 0.000 2.421 153 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 153 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 153 G C 1.829 176.802 174.900 0.122 0.000 1.171 153 G CA 1.965 47.158 45.100 0.155 0.000 0.775 153 G HN 0.244 nan 8.290 nan 0.000 0.543 154 A N 1.215 124.103 122.820 0.114 0.000 1.908 154 A HA 0.219 4.539 4.320 -0.000 0.000 0.218 154 A C 2.813 180.448 177.584 0.085 0.000 1.181 154 A CA 2.399 54.496 52.037 0.100 0.000 0.627 154 A CB -0.819 18.240 19.000 0.097 0.000 0.818 154 A HN 0.826 nan 8.150 nan 0.000 0.445 155 A N -0.321 122.568 122.820 0.114 0.000 1.930 155 A HA 0.207 4.527 4.320 -0.000 0.000 0.217 155 A C 2.471 180.086 177.584 0.051 0.000 1.175 155 A CA 1.909 53.998 52.037 0.087 0.000 0.627 155 A CB -0.913 18.173 19.000 0.143 0.000 0.815 155 A HN 1.034 nan 8.150 nan 0.000 0.443 156 A N -0.440 122.427 122.820 0.077 0.000 1.902 156 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 156 A C 2.224 179.813 177.584 0.008 0.000 1.181 156 A CA 1.852 53.920 52.037 0.050 0.000 0.623 156 A CB -0.918 18.126 19.000 0.074 0.000 0.818 156 A HN 0.386 nan 8.150 nan 0.000 0.443 157 V N 0.052 119.970 119.914 0.007 0.000 2.307 157 V HA -0.265 3.855 4.120 -0.000 0.000 0.245 157 V C 2.543 178.548 176.094 -0.148 0.000 1.045 157 V CA 2.308 64.596 62.300 -0.020 0.000 1.024 157 V CB -0.755 31.092 31.823 0.040 0.000 0.651 157 V HN 0.807 nan 8.190 nan 0.000 0.449 158 E N -0.243 119.786 120.200 -0.286 0.000 2.051 158 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 158 E C 2.296 178.656 176.600 -0.400 0.000 0.991 158 E CA 1.509 57.465 56.400 -0.741 0.000 0.799 158 E CB -0.092 29.165 29.700 -0.738 0.000 0.748 158 E HN 0.356 nan 8.360 nan 0.000 0.449 159 M N 0.441 119.968 119.600 -0.121 0.000 2.159 159 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 159 M C 2.391 178.713 176.300 0.036 0.000 1.063 159 M CA 1.437 56.779 55.300 0.069 0.000 1.110 159 M CB -1.075 31.591 32.600 0.110 0.000 1.374 159 M HN 0.268 nan 8.290 nan 0.000 0.411 160 A N -0.202 122.602 122.820 -0.027 0.000 1.873 160 A HA -0.057 4.263 4.320 -0.000 0.000 0.215 160 A C 2.444 179.996 177.584 -0.053 0.000 1.186 160 A CA 1.585 53.606 52.037 -0.027 0.000 0.616 160 A CB -0.886 18.098 19.000 -0.027 0.000 0.823 160 A HN 0.281 nan 8.150 nan 0.000 0.442 161 V N 0.055 119.915 119.914 -0.089 0.000 2.358 161 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 161 V C 2.522 178.560 176.094 -0.092 0.000 1.047 161 V CA 2.342 64.606 62.300 -0.059 0.000 1.035 161 V CB -0.502 31.321 31.823 0.001 0.000 0.658 161 V HN 0.663 nan 8.190 nan 0.000 0.452 162 K N -1.049 119.204 120.400 -0.246 0.000 2.166 162 K HA 0.037 4.356 4.320 -0.000 0.000 0.201 162 K C 1.363 177.710 176.600 -0.422 0.000 1.052 162 K CA 1.208 57.228 56.287 -0.445 0.000 0.969 162 K CB 0.150 32.154 32.500 -0.825 0.000 0.761 162 K HN 0.487 nan 8.250 nan 0.000 0.459 163 F N -0.121 119.879 119.950 0.084 0.000 2.781 163 F HA 0.305 4.832 4.527 -0.000 0.000 0.322 163 F C 0.941 176.703 175.800 -0.062 0.000 1.108 163 F CA -0.863 57.205 58.000 0.113 0.000 1.179 163 F CB 0.865 39.915 39.000 0.084 0.000 1.072 163 F HN -0.049 nan 8.300 nan 0.000 0.545 164 G N 0.529 109.343 108.800 0.023 0.000 2.699 164 G HA2 0.027 3.987 3.960 -0.000 0.000 0.246 164 G HA3 0.027 3.987 3.960 -0.000 0.000 0.246 164 G C 0.945 175.732 174.900 -0.187 0.000 1.219 164 G CA -0.176 44.889 45.100 -0.059 0.000 0.866 164 G HN 0.079 nan 8.290 nan 0.000 0.572 165 K N 0.044 120.348 120.400 -0.160 0.000 2.074 165 K HA -0.115 4.204 4.320 -0.000 0.000 0.209 165 K C 1.776 178.232 176.600 -0.239 0.000 1.048 165 K CA 1.851 58.020 56.287 -0.196 0.000 0.926 165 K CB -0.049 32.376 32.500 -0.124 0.000 0.713 165 K HN 0.435 nan 8.250 nan 0.000 0.444 166 N N -0.316 118.278 118.700 -0.177 0.000 2.336 166 N HA 0.088 4.828 4.740 -0.000 0.000 0.189 166 N C 0.836 176.257 175.510 -0.148 0.000 1.113 166 N CA 0.719 53.684 53.050 -0.143 0.000 0.858 166 N CB 0.472 38.908 38.487 -0.084 0.000 0.970 166 N HN 0.276 nan 8.380 nan 0.000 0.471 167 A N 0.346 123.032 122.820 -0.224 0.000 2.014 167 A HA 0.125 4.444 4.320 -0.000 0.000 0.218 167 A C 0.539 178.136 177.584 0.021 0.000 1.163 167 A CA 0.985 52.960 52.037 -0.102 0.000 0.652 167 A CB -0.240 18.728 19.000 -0.055 0.000 0.808 167 A HN 0.316 nan 8.150 nan 0.000 0.449 168 F N 0.000 119.956 119.950 0.009 0.000 2.286 168 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 168 F CA 0.000 58.007 58.000 0.011 0.000 1.383 168 F CB 0.000 39.010 39.000 0.017 0.000 1.145 168 F HN 0.000 nan 8.300 nan 0.000 0.574