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 1vqk_1_W DATA FIRST_RESID 1 DATA SEQUENCE MHALVQLRGE VNMHTDIQDT LEMLNIHHVN HCTLVPETDA YRGMVAKVND DATA SEQUENCE FVAFGEPSQE TLETVLATRA EPLEGDADVD DEWVAEHTDY DDISGLAFAL DATA SEQUENCE LSEETTLREQ GLSPTLRLHP PRGGHDGVKH PVKEGGQLGK HDTEGIDDLL DATA SEQUENCE EAMR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.268 176.300 -0.053 0.000 1.140 1 M CA 0.000 55.194 55.300 -0.178 0.000 0.988 1 M CB 0.000 32.521 32.600 -0.132 0.000 1.302 2 H N 1.843 120.898 119.070 -0.025 0.000 2.533 2 H HA 0.828 5.384 4.556 -0.000 0.000 0.343 2 H C -0.042 175.294 175.328 0.014 0.000 1.160 2 H CA -0.753 55.321 56.048 0.043 0.000 1.218 2 H CB 1.943 31.796 29.762 0.152 0.000 1.566 2 H HN 0.750 nan 8.280 nan 0.000 0.522 3 A N 3.357 126.278 122.820 0.168 0.000 2.276 3 A HA 0.433 4.753 4.320 -0.000 0.000 0.316 3 A C -0.742 176.901 177.584 0.098 0.000 1.229 3 A CA -0.556 51.528 52.037 0.077 0.000 0.851 3 A CB 0.269 19.288 19.000 0.031 0.000 1.165 3 A HN 0.578 nan 8.150 nan 0.000 0.513 4 L N 3.450 124.716 121.223 0.072 0.000 2.305 4 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 4 L C -1.058 175.847 176.870 0.059 0.000 1.013 4 L CA -0.681 54.207 54.840 0.081 0.000 0.819 4 L CB 1.856 43.945 42.059 0.050 0.000 1.227 4 L HN 0.465 nan 8.230 nan 0.000 0.417 5 V N 3.625 123.574 119.914 0.057 0.000 2.444 5 V HA 0.245 4.365 4.120 -0.000 0.000 0.294 5 V C -0.090 176.046 176.094 0.069 0.000 1.022 5 V CA -0.681 61.653 62.300 0.057 0.000 0.850 5 V CB 1.615 33.456 31.823 0.030 0.000 0.992 5 V HN 0.740 nan 8.190 nan 0.000 0.426 6 Q N 3.710 123.561 119.800 0.085 0.000 2.297 6 Q HA 0.364 4.704 4.340 -0.000 0.000 0.267 6 Q C -0.063 175.989 176.000 0.087 0.000 1.006 6 Q CA 0.063 55.918 55.803 0.087 0.000 0.896 6 Q CB 0.833 29.613 28.738 0.070 0.000 1.186 6 Q HN 0.813 nan 8.270 nan 0.000 0.392 7 L N 3.240 124.513 121.223 0.084 0.000 2.817 7 L HA 0.351 4.691 4.340 -0.000 0.000 0.248 7 L C 0.245 177.170 176.870 0.092 0.000 1.133 7 L CA -0.026 54.856 54.840 0.070 0.000 0.935 7 L CB 0.418 42.462 42.059 -0.026 0.000 1.266 7 L HN 0.520 nan 8.230 nan 0.000 0.535 8 R N 0.320 120.898 120.500 0.130 0.000 2.480 8 R HA 0.481 4.821 4.340 -0.000 0.000 0.306 8 R C 0.158 176.554 176.300 0.160 0.000 0.958 8 R CA -0.522 55.679 56.100 0.169 0.000 0.861 8 R CB 1.944 32.396 30.300 0.253 0.000 1.171 8 R HN -0.006 nan 8.270 nan 0.000 0.445 9 G N 0.855 109.717 108.800 0.104 0.000 2.699 9 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.246 9 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.246 9 G C 0.751 175.657 174.900 0.009 0.000 1.219 9 G CA -0.275 44.854 45.100 0.048 0.000 0.866 9 G HN 0.853 nan 8.290 nan 0.000 0.572 10 E N -1.265 118.911 120.200 -0.039 0.000 2.208 10 E HA -0.045 4.305 4.350 -0.000 0.000 0.193 10 E C 0.650 177.203 176.600 -0.079 0.000 0.988 10 E CA 0.048 56.393 56.400 -0.091 0.000 0.828 10 E CB -0.118 29.530 29.700 -0.087 0.000 0.763 10 E HN 0.126 nan 8.360 nan 0.000 0.478 11 V N 3.362 123.253 119.914 -0.037 0.000 2.493 11 V HA -0.077 4.043 4.120 -0.000 0.000 0.292 11 V C 0.151 176.225 176.094 -0.033 0.000 1.016 11 V CA 0.456 62.738 62.300 -0.031 0.000 1.097 11 V CB -0.281 31.535 31.823 -0.012 0.000 0.947 11 V HN 0.470 nan 8.190 nan 0.000 0.479 12 N N 1.032 119.700 118.700 -0.054 0.000 2.948 12 N HA -0.178 4.562 4.740 -0.000 0.000 0.239 12 N C -0.029 175.402 175.510 -0.132 0.000 0.954 12 N CA 1.492 54.500 53.050 -0.069 0.000 0.941 12 N CB -0.899 37.568 38.487 -0.033 0.000 1.101 12 N HN 0.915 nan 8.380 nan 0.000 0.579 13 M N 0.172 119.661 119.600 -0.186 0.000 2.277 13 M HA 0.351 4.831 4.480 -0.000 0.000 0.350 13 M C 0.261 176.388 176.300 -0.289 0.000 1.180 13 M CA -0.387 54.695 55.300 -0.363 0.000 1.103 13 M CB 0.910 33.082 32.600 -0.713 0.000 1.577 13 M HN -0.039 nan 8.290 nan 0.000 0.459 14 H N 2.897 121.861 119.070 -0.177 0.000 3.092 14 H HA -0.031 4.525 4.556 -0.000 0.000 0.332 14 H C 0.836 176.080 175.328 -0.140 0.000 1.029 14 H CA 0.881 56.861 56.048 -0.114 0.000 1.376 14 H CB 0.515 30.235 29.762 -0.070 0.000 1.329 14 H HN 0.855 nan 8.280 nan 0.000 0.598 15 T N 1.930 116.512 114.554 0.047 0.000 2.746 15 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 15 T C 1.496 176.177 174.700 -0.031 0.000 1.039 15 T CA 1.566 63.656 62.100 -0.016 0.000 1.142 15 T CB -0.094 68.769 68.868 -0.007 0.000 0.866 15 T HN 0.708 nan 8.240 nan 0.000 0.444 16 D N 1.244 121.633 120.400 -0.018 0.000 2.264 16 D HA -0.064 4.576 4.640 -0.000 0.000 0.208 16 D C 1.857 178.129 176.300 -0.047 0.000 0.966 16 D CA 0.711 54.688 54.000 -0.038 0.000 0.864 16 D CB -0.630 40.140 40.800 -0.049 0.000 0.933 16 D HN 0.416 nan 8.370 nan 0.000 0.499 17 I N -0.200 120.342 120.570 -0.046 0.000 2.500 17 I HA -0.138 4.032 4.170 -0.000 0.000 0.252 17 I C 2.695 178.725 176.117 -0.145 0.000 1.142 17 I CA 0.552 61.800 61.300 -0.087 0.000 1.451 17 I CB -0.261 37.663 38.000 -0.128 0.000 1.093 17 I HN 0.030 nan 8.210 nan 0.000 0.430 18 Q N 0.847 120.553 119.800 -0.157 0.000 2.172 18 Q HA -0.203 4.137 4.340 -0.000 0.000 0.200 18 Q C 1.481 177.410 176.000 -0.118 0.000 0.964 18 Q CA 1.410 57.117 55.803 -0.160 0.000 0.855 18 Q CB 0.216 28.866 28.738 -0.147 0.000 0.918 18 Q HN 0.406 nan 8.270 nan 0.000 0.444 19 D N -0.560 119.788 120.400 -0.088 0.000 2.183 19 D HA -0.091 4.549 4.640 -0.000 0.000 0.203 19 D C 1.680 177.935 176.300 -0.076 0.000 0.969 19 D CA 1.303 55.261 54.000 -0.070 0.000 0.842 19 D CB -0.187 40.583 40.800 -0.051 0.000 0.957 19 D HN 0.211 nan 8.370 nan 0.000 0.484 20 T N 1.073 115.582 114.554 -0.076 0.000 2.746 20 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 20 T C 2.205 176.860 174.700 -0.076 0.000 1.039 20 T CA 0.520 62.580 62.100 -0.068 0.000 1.142 20 T CB -0.230 68.605 68.868 -0.056 0.000 0.866 20 T HN 0.124 nan 8.240 nan 0.000 0.444 21 L N 0.659 121.823 121.223 -0.098 0.000 2.046 21 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 21 L C 2.748 179.506 176.870 -0.187 0.000 1.077 21 L CA 1.516 56.286 54.840 -0.116 0.000 0.747 21 L CB -0.550 41.433 42.059 -0.127 0.000 0.896 21 L HN 0.344 nan 8.230 nan 0.000 0.432 22 E N -0.366 119.697 120.200 -0.228 0.000 2.110 22 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 22 E C 2.253 178.750 176.600 -0.172 0.000 0.988 22 E CA 1.201 57.395 56.400 -0.342 0.000 0.804 22 E CB -0.102 29.494 29.700 -0.174 0.000 0.745 22 E HN 0.483 nan 8.360 nan 0.000 0.458 23 M N 0.151 119.698 119.600 -0.087 0.000 2.296 23 M HA -0.089 4.391 4.480 -0.000 0.000 0.265 23 M C 1.508 177.803 176.300 -0.008 0.000 1.064 23 M CA 0.973 56.252 55.300 -0.036 0.000 1.109 23 M CB 0.174 32.747 32.600 -0.044 0.000 1.396 23 M HN 0.080 nan 8.290 nan 0.000 0.430 24 L N 0.455 121.665 121.223 -0.022 0.000 2.645 24 L HA 0.070 4.410 4.340 -0.000 0.000 0.234 24 L C 0.182 177.052 176.870 0.000 0.000 1.165 24 L CA -0.194 54.666 54.840 0.034 0.000 0.944 24 L CB -0.501 41.579 42.059 0.035 0.000 1.149 24 L HN 0.410 nan 8.230 nan 0.000 0.446 25 N N 0.841 119.515 118.700 -0.043 0.000 2.741 25 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 25 N C 0.015 175.482 175.510 -0.072 0.000 1.112 25 N CA 1.196 54.242 53.050 -0.007 0.000 0.750 25 N CB -1.376 37.164 38.487 0.089 0.000 1.119 25 N HN 0.549 nan 8.380 nan 0.000 0.561 26 I N -1.829 118.599 120.570 -0.235 0.000 2.339 26 I HA 0.391 4.561 4.170 -0.000 0.000 0.290 26 I C 0.383 176.272 176.117 -0.380 0.000 0.994 26 I CA -0.526 60.707 61.300 -0.112 0.000 1.191 26 I CB 1.069 39.062 38.000 -0.011 0.000 1.343 26 I HN -0.059 nan 8.210 nan 0.000 0.458 27 H N 4.616 123.670 119.070 -0.027 0.000 2.923 27 H HA 0.454 5.010 4.556 -0.000 0.000 0.268 27 H C -0.694 174.231 175.328 -0.671 0.000 1.148 27 H CA -0.258 55.612 56.048 -0.298 0.000 1.146 27 H CB 0.246 29.816 29.762 -0.320 0.000 1.607 27 H HN 0.576 nan 8.280 nan 0.000 0.566 28 H N -0.836 118.106 119.070 -0.213 0.000 3.008 28 H HA 0.244 4.800 4.556 -0.000 0.000 0.354 28 H C -0.541 174.624 175.328 -0.271 0.000 1.252 28 H CA -0.908 54.903 56.048 -0.395 0.000 1.117 28 H CB 1.741 30.964 29.762 -0.899 0.000 1.857 28 H HN -0.125 nan 8.280 nan 0.000 0.547 29 V N 2.475 122.379 119.914 -0.017 0.000 2.740 29 V HA -0.062 4.058 4.120 -0.000 0.000 0.303 29 V C 0.582 176.713 176.094 0.062 0.000 1.054 29 V CA 0.293 62.612 62.300 0.031 0.000 1.106 29 V CB 0.288 32.137 31.823 0.043 0.000 0.957 29 V HN 0.892 nan 8.190 nan 0.000 0.486 30 N N 1.067 119.836 118.700 0.116 0.000 2.965 30 N HA -0.176 4.564 4.740 -0.000 0.000 0.232 30 N C 0.110 175.778 175.510 0.263 0.000 0.913 30 N CA 1.064 54.209 53.050 0.159 0.000 0.981 30 N CB -1.491 37.076 38.487 0.132 0.000 1.077 30 N HN 0.899 nan 8.380 nan 0.000 0.589 31 H N -0.420 118.697 119.070 0.079 0.000 2.548 31 H HA 0.457 5.013 4.556 -0.000 0.000 0.331 31 H C 0.063 175.421 175.328 0.050 0.000 1.093 31 H CA -0.160 55.933 56.048 0.076 0.000 1.367 31 H CB 1.556 31.389 29.762 0.118 0.000 1.455 31 H HN 0.274 nan 8.280 nan 0.000 0.519 32 C N 3.225 122.583 119.300 0.097 0.000 2.561 32 C HA 0.609 5.069 4.460 -0.000 0.000 0.319 32 C C 0.022 175.026 174.990 0.023 0.000 1.198 32 C CA -0.079 58.970 59.018 0.052 0.000 1.665 32 C CB 1.552 29.309 27.740 0.028 0.000 2.258 32 C HN 0.854 nan 8.230 nan 0.000 0.493 33 T N 3.742 118.308 114.554 0.020 0.000 2.883 33 T HA 0.625 4.975 4.350 -0.000 0.000 0.301 33 T C -1.619 173.073 174.700 -0.014 0.000 1.158 33 T CA -0.436 61.665 62.100 0.001 0.000 1.007 33 T CB 1.044 69.918 68.868 0.011 0.000 1.186 33 T HN 0.689 nan 8.240 nan 0.000 0.499 34 L N 3.144 124.341 121.223 -0.042 0.000 2.296 34 L HA 0.816 5.156 4.340 -0.000 0.000 0.286 34 L C -0.288 176.494 176.870 -0.147 0.000 1.023 34 L CA -1.155 53.644 54.840 -0.067 0.000 0.812 34 L CB 1.653 43.670 42.059 -0.069 0.000 1.223 34 L HN 0.403 nan 8.230 nan 0.000 0.421 35 V N 4.175 123.975 119.914 -0.191 0.000 2.540 35 V HA 0.643 4.763 4.120 -0.000 0.000 0.302 35 V C -2.493 173.330 176.094 -0.452 0.000 1.035 35 V CA -2.137 59.898 62.300 -0.441 0.000 0.873 35 V CB 2.376 33.947 31.823 -0.421 0.000 0.992 35 V HN 0.490 nan 8.190 nan 0.000 0.428 36 P HA 0.215 nan 4.420 nan 0.000 0.269 36 P C -0.703 176.429 177.300 -0.280 0.000 1.215 36 P CA 0.096 62.985 63.100 -0.353 0.000 0.780 36 P CB 0.329 31.869 31.700 -0.266 0.000 0.898 37 E N 0.945 121.024 120.200 -0.203 0.000 1.964 37 E HA 0.150 4.500 4.350 -0.000 0.000 0.264 37 E C -0.306 176.271 176.600 -0.040 0.000 1.120 37 E CA -0.037 56.266 56.400 -0.162 0.000 1.061 37 E CB -0.135 29.413 29.700 -0.252 0.000 1.190 37 E HN 0.385 nan 8.360 nan 0.000 0.459 38 T N 0.577 115.165 114.554 0.056 0.000 2.952 38 T HA 0.085 4.434 4.350 -0.000 0.000 0.286 38 T C 0.860 175.605 174.700 0.076 0.000 1.024 38 T CA -0.810 61.342 62.100 0.088 0.000 1.029 38 T CB 1.373 70.343 68.868 0.170 0.000 1.094 38 T HN 0.202 nan 8.240 nan 0.000 0.515 39 D N 1.041 121.465 120.400 0.041 0.000 2.144 39 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 39 D C 2.169 178.474 176.300 0.008 0.000 0.984 39 D CA 1.153 55.167 54.000 0.023 0.000 0.834 39 D CB -0.236 40.569 40.800 0.009 0.000 0.955 39 D HN 0.567 nan 8.370 nan 0.000 0.465 40 A N 0.303 123.114 122.820 -0.016 0.000 1.877 40 A HA -0.203 4.116 4.320 -0.000 0.000 0.216 40 A C 2.099 179.610 177.584 -0.121 0.000 1.186 40 A CA 1.145 53.125 52.037 -0.095 0.000 0.620 40 A CB -1.149 17.751 19.000 -0.167 0.000 0.822 40 A HN 0.253 nan 8.150 nan 0.000 0.443 41 Y N -0.660 119.617 120.300 -0.039 0.000 2.293 41 Y HA -0.142 4.408 4.550 -0.000 0.000 0.291 41 Y C 2.622 178.486 175.900 -0.061 0.000 1.137 41 Y CA 1.617 59.687 58.100 -0.050 0.000 1.202 41 Y CB -0.123 38.305 38.460 -0.053 0.000 0.990 41 Y HN 0.278 nan 8.280 nan 0.000 0.537 42 R N 0.169 120.730 120.500 0.102 0.000 2.091 42 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 42 R C 2.448 178.751 176.300 0.005 0.000 1.136 42 R CA 1.491 57.619 56.100 0.046 0.000 0.959 42 R CB -0.774 29.554 30.300 0.046 0.000 0.856 42 R HN 0.438 nan 8.270 nan 0.000 0.437 43 G N 0.740 109.538 108.800 -0.004 0.000 2.421 43 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.216 43 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.216 43 G C 1.487 176.368 174.900 -0.031 0.000 1.171 43 G CA 0.884 45.973 45.100 -0.019 0.000 0.775 43 G HN 0.233 nan 8.290 nan 0.000 0.543 44 M N 0.621 120.199 119.600 -0.038 0.000 2.065 44 M HA -0.125 4.355 4.480 -0.000 0.000 0.259 44 M C 2.868 179.137 176.300 -0.051 0.000 1.069 44 M CA 1.981 57.257 55.300 -0.040 0.000 1.110 44 M CB -0.654 31.926 32.600 -0.034 0.000 1.328 44 M HN 0.259 nan 8.290 nan 0.000 0.405 45 V N -1.802 118.058 119.914 -0.090 0.000 2.427 45 V HA -0.088 4.032 4.120 -0.000 0.000 0.248 45 V C 2.380 178.341 176.094 -0.221 0.000 1.051 45 V CA 1.648 63.805 62.300 -0.237 0.000 1.048 45 V CB -1.732 29.800 31.823 -0.484 0.000 0.666 45 V HN 0.396 nan 8.190 nan 0.000 0.456 46 A N 0.382 123.126 122.820 -0.126 0.000 2.019 46 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 46 A C 2.406 179.994 177.584 0.008 0.000 1.164 46 A CA 2.118 54.132 52.037 -0.037 0.000 0.644 46 A CB -0.567 18.433 19.000 -0.000 0.000 0.805 46 A HN 0.653 nan 8.150 nan 0.000 0.449 47 K N -0.495 119.906 120.400 0.000 0.000 2.116 47 K HA 0.018 4.338 4.320 -0.000 0.000 0.203 47 K C 0.987 177.638 176.600 0.085 0.000 1.052 47 K CA 1.271 57.578 56.287 0.034 0.000 0.952 47 K CB 0.010 32.515 32.500 0.007 0.000 0.729 47 K HN 0.237 nan 8.250 nan 0.000 0.446 48 V N 2.323 122.275 119.914 0.063 0.000 3.633 48 V HA -0.071 4.049 4.120 -0.000 0.000 0.283 48 V C 1.672 177.877 176.094 0.185 0.000 1.305 48 V CA 0.307 62.691 62.300 0.141 0.000 1.153 48 V CB -0.392 31.467 31.823 0.060 0.000 0.950 48 V HN 0.440 nan 8.190 nan 0.000 0.432 49 N N 1.853 120.626 118.700 0.121 0.000 2.133 49 N HA -0.249 4.491 4.740 -0.000 0.000 0.193 49 N C 1.129 176.715 175.510 0.126 0.000 1.012 49 N CA 2.055 55.196 53.050 0.152 0.000 0.871 49 N CB 0.083 38.656 38.487 0.143 0.000 1.011 49 N HN 0.543 nan 8.380 nan 0.000 0.435 50 D N -1.245 119.181 120.400 0.043 0.000 2.340 50 D HA -0.017 4.623 4.640 -0.000 0.000 0.220 50 D C 0.318 176.291 176.300 -0.545 0.000 1.039 50 D CA 0.325 54.173 54.000 -0.254 0.000 0.866 50 D CB -0.052 40.509 40.800 -0.398 0.000 0.913 50 D HN 0.369 nan 8.370 nan 0.000 0.523 51 F N 0.235 120.203 119.950 0.030 0.000 2.688 51 F HA 0.227 4.754 4.527 -0.000 0.000 0.310 51 F C 0.447 176.260 175.800 0.022 0.000 1.098 51 F CA -0.340 57.668 58.000 0.013 0.000 1.228 51 F CB 0.937 39.937 39.000 0.001 0.000 1.042 51 F HN -0.289 nan 8.300 nan 0.000 0.557 52 V N -0.308 119.703 119.914 0.163 0.000 3.156 52 V HA 0.894 5.014 4.120 -0.000 0.000 0.310 52 V C -1.373 174.805 176.094 0.139 0.000 1.234 52 V CA -1.012 61.374 62.300 0.143 0.000 1.065 52 V CB 2.199 34.117 31.823 0.157 0.000 1.088 52 V HN -0.073 nan 8.190 nan 0.000 0.451 53 A N 2.533 125.409 122.820 0.093 0.000 2.353 53 A HA 0.919 5.239 4.320 -0.000 0.000 0.299 53 A C -1.145 176.423 177.584 -0.027 0.000 1.089 53 A CA -0.370 51.633 52.037 -0.056 0.000 0.736 53 A CB 0.968 19.826 19.000 -0.238 0.000 1.195 53 A HN 1.448 nan 8.150 nan 0.000 0.447 54 F N 0.645 120.459 119.950 -0.227 0.000 2.664 54 F HA 0.975 5.502 4.527 -0.000 0.000 0.317 54 F C 0.132 175.783 175.800 -0.249 0.000 1.108 54 F CA -0.349 57.532 58.000 -0.198 0.000 0.957 54 F CB 1.403 40.336 39.000 -0.111 0.000 1.365 54 F HN 1.304 nan 8.300 nan 0.000 0.475 55 G N 0.449 109.125 108.800 -0.206 0.000 2.321 55 G HA2 0.313 4.273 3.960 -0.000 0.000 0.298 55 G HA3 0.313 4.273 3.960 -0.000 0.000 0.298 55 G C -2.387 172.488 174.900 -0.043 0.000 1.385 55 G CA -0.974 43.921 45.100 -0.341 0.000 0.856 55 G HN 1.047 nan 8.290 nan 0.000 0.584 56 E N 1.216 121.457 120.200 0.068 0.000 2.167 56 E HA 0.523 4.873 4.350 -0.000 0.000 0.284 56 E C -2.085 174.550 176.600 0.058 0.000 1.016 56 E CA -1.842 54.656 56.400 0.163 0.000 0.817 56 E CB 1.631 31.451 29.700 0.200 0.000 1.080 56 E HN 0.264 nan 8.360 nan 0.000 0.397 57 P HA 0.066 nan 4.420 nan 0.000 0.281 57 P C -0.734 176.579 177.300 0.022 0.000 1.264 57 P CA -0.559 62.553 63.100 0.020 0.000 0.824 57 P CB 1.331 33.037 31.700 0.011 0.000 1.092 58 S N 0.049 115.762 115.700 0.020 0.000 2.601 58 S HA 0.074 4.544 4.470 -0.000 0.000 0.271 58 S C 1.452 176.069 174.600 0.028 0.000 1.305 58 S CA -0.191 58.025 58.200 0.026 0.000 1.022 58 S CB 0.970 64.185 63.200 0.025 0.000 0.940 58 S HN 0.483 nan 8.310 nan 0.000 0.525 59 Q N 1.253 121.078 119.800 0.042 0.000 2.096 59 Q HA -0.246 4.094 4.340 -0.000 0.000 0.208 59 Q C 1.758 177.781 176.000 0.039 0.000 0.993 59 Q CA 2.597 58.432 55.803 0.055 0.000 0.862 59 Q CB -0.432 28.360 28.738 0.089 0.000 0.915 59 Q HN 0.900 nan 8.270 nan 0.000 0.416 60 E N -0.848 119.371 120.200 0.032 0.000 2.051 60 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 60 E C 2.138 178.747 176.600 0.016 0.000 0.991 60 E CA 1.637 58.051 56.400 0.023 0.000 0.799 60 E CB -0.304 29.407 29.700 0.020 0.000 0.748 60 E HN 0.406 nan 8.360 nan 0.000 0.449 61 T N 2.210 116.773 114.554 0.014 0.000 2.652 61 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 61 T C 1.887 176.590 174.700 0.004 0.000 1.039 61 T CA 1.132 63.237 62.100 0.008 0.000 1.153 61 T CB -0.367 68.507 68.868 0.008 0.000 0.863 61 T HN 0.015 nan 8.240 nan 0.000 0.428 62 L N 1.380 122.606 121.223 0.005 0.000 2.012 62 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 62 L C 2.306 179.174 176.870 -0.004 0.000 1.073 62 L CA 1.834 56.672 54.840 -0.003 0.000 0.748 62 L CB -0.816 41.240 42.059 -0.006 0.000 0.891 62 L HN 0.298 nan 8.230 nan 0.000 0.431 63 E N -1.402 118.802 120.200 0.006 0.000 2.085 63 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 63 E C 1.934 178.536 176.600 0.003 0.000 0.994 63 E CA 1.813 58.218 56.400 0.009 0.000 0.801 63 E CB -0.135 29.577 29.700 0.019 0.000 0.743 63 E HN 0.565 nan 8.360 nan 0.000 0.453 64 T N 0.429 114.984 114.554 0.002 0.000 2.708 64 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 64 T C 2.039 176.733 174.700 -0.011 0.000 1.037 64 T CA 1.048 63.146 62.100 -0.003 0.000 1.146 64 T CB -0.207 68.660 68.868 -0.003 0.000 0.865 64 T HN -0.016 nan 8.240 nan 0.000 0.435 65 V N 1.397 121.304 119.914 -0.012 0.000 2.407 65 V HA -0.108 4.012 4.120 -0.000 0.000 0.248 65 V C 2.455 178.532 176.094 -0.030 0.000 1.055 65 V CA 1.398 63.687 62.300 -0.018 0.000 1.049 65 V CB -0.618 31.196 31.823 -0.014 0.000 0.662 65 V HN 0.422 nan 8.190 nan 0.000 0.455 66 L N -0.127 121.079 121.223 -0.028 0.000 2.027 66 L HA -0.142 4.198 4.340 -0.000 0.000 0.206 66 L C 2.723 179.567 176.870 -0.044 0.000 1.074 66 L CA 1.633 56.449 54.840 -0.040 0.000 0.745 66 L CB -0.769 41.274 42.059 -0.027 0.000 0.898 66 L HN 0.353 nan 8.230 nan 0.000 0.433 67 A N -1.279 121.527 122.820 -0.024 0.000 1.933 67 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 67 A C 2.408 179.971 177.584 -0.035 0.000 1.175 67 A CA 2.449 54.474 52.037 -0.020 0.000 0.628 67 A CB -0.745 18.253 19.000 -0.003 0.000 0.814 67 A HN 0.388 nan 8.150 nan 0.000 0.444 68 T N -2.367 112.166 114.554 -0.035 0.000 3.009 68 T HA 0.045 4.395 4.350 -0.000 0.000 0.258 68 T C 1.595 176.266 174.700 -0.049 0.000 1.063 68 T CA 0.914 62.991 62.100 -0.038 0.000 1.139 68 T CB -0.089 68.760 68.868 -0.031 0.000 0.890 68 T HN 0.366 nan 8.240 nan 0.000 0.471 69 R N 0.220 120.685 120.500 -0.058 0.000 2.541 69 R HA 0.484 4.824 4.340 -0.000 0.000 0.332 69 R C 0.500 176.737 176.300 -0.104 0.000 0.951 69 R CA -0.040 56.017 56.100 -0.071 0.000 1.136 69 R CB -0.074 30.194 30.300 -0.054 0.000 1.449 69 R HN 0.308 nan 8.270 nan 0.000 0.531 70 A N 1.766 124.515 122.820 -0.118 0.000 2.445 70 A HA 0.287 4.607 4.320 -0.000 0.000 0.242 70 A C -0.111 177.337 177.584 -0.226 0.000 1.075 70 A CA 0.356 52.299 52.037 -0.158 0.000 0.777 70 A CB 0.438 19.344 19.000 -0.157 0.000 1.013 70 A HN 0.166 nan 8.150 nan 0.000 0.493 71 E N 1.359 121.411 120.200 -0.246 0.000 2.393 71 E HA 0.437 4.787 4.350 -0.000 0.000 0.273 71 E C -2.827 173.575 176.600 -0.330 0.000 0.918 71 E CA -1.990 54.239 56.400 -0.284 0.000 0.773 71 E CB 1.892 31.483 29.700 -0.181 0.000 1.275 71 E HN 0.408 nan 8.360 nan 0.000 0.451 72 P HA 0.031 nan 4.420 nan 0.000 0.274 72 P C 0.441 177.685 177.300 -0.093 0.000 1.246 72 P CA -0.455 62.495 63.100 -0.250 0.000 0.795 72 P CB 0.610 32.206 31.700 -0.174 0.000 1.006 73 L N 0.094 121.311 121.223 -0.009 0.000 2.187 73 L HA -0.063 4.277 4.340 -0.000 0.000 0.213 73 L C 0.589 177.460 176.870 0.000 0.000 1.100 73 L CA 2.022 56.867 54.840 0.009 0.000 0.765 73 L CB -0.714 41.371 42.059 0.044 0.000 0.904 73 L HN 0.437 nan 8.230 nan 0.000 0.437 74 E N -2.435 117.766 120.200 0.001 0.000 2.392 74 E HA 0.520 4.870 4.350 -0.000 0.000 0.279 74 E C -0.367 176.231 176.600 -0.003 0.000 0.964 74 E CA -0.222 56.178 56.400 0.000 0.000 0.777 74 E CB 1.721 31.430 29.700 0.015 0.000 1.249 74 E HN 0.031 nan 8.360 nan 0.000 0.449 75 G N 1.625 110.420 108.800 -0.008 0.000 2.712 75 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.683 75 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.683 75 G C -0.323 174.559 174.900 -0.030 0.000 1.320 75 G CA -0.177 44.919 45.100 -0.005 0.000 0.847 75 G HN 0.653 nan 8.290 nan 0.000 0.553 76 D N 0.382 120.769 120.400 -0.021 0.000 2.363 76 D HA 0.381 5.021 4.640 -0.000 0.000 0.214 76 D C 1.618 177.891 176.300 -0.044 0.000 1.093 76 D CA 0.789 54.766 54.000 -0.038 0.000 0.837 76 D CB -0.009 40.779 40.800 -0.020 0.000 0.948 76 D HN 1.040 nan 8.370 nan 0.000 0.507 77 A N 1.398 124.203 122.820 -0.024 0.000 2.540 77 A HA -0.044 4.276 4.320 -0.000 0.000 0.264 77 A C 0.430 177.941 177.584 -0.122 0.000 1.080 77 A CA 0.041 52.084 52.037 0.010 0.000 0.776 77 A CB -0.041 19.047 19.000 0.147 0.000 1.011 77 A HN 0.124 nan 8.150 nan 0.000 0.514 78 D N 1.911 122.276 120.400 -0.060 0.000 2.449 78 D HA 0.174 4.814 4.640 -0.000 0.000 0.236 78 D C -0.314 175.871 176.300 -0.193 0.000 1.149 78 D CA 0.433 54.369 54.000 -0.106 0.000 0.878 78 D CB 0.716 41.503 40.800 -0.021 0.000 1.198 78 D HN 0.187 nan 8.370 nan 0.000 0.446 79 V N 4.376 124.128 119.914 -0.269 0.000 2.328 79 V HA 0.328 4.448 4.120 -0.000 0.000 0.278 79 V C -0.142 175.943 176.094 -0.014 0.000 1.021 79 V CA -0.506 61.617 62.300 -0.295 0.000 0.838 79 V CB 1.182 32.697 31.823 -0.513 0.000 0.999 79 V HN 0.653 nan 8.190 nan 0.000 0.447 80 D N 1.792 122.292 120.400 0.167 0.000 2.732 80 D HA 0.329 4.969 4.640 -0.000 0.000 0.292 80 D C 0.516 176.943 176.300 0.210 0.000 1.135 80 D CA -0.738 53.351 54.000 0.147 0.000 1.071 80 D CB 0.731 41.603 40.800 0.119 0.000 1.457 80 D HN 0.146 nan 8.370 nan 0.000 0.547 81 D N -0.195 120.292 120.400 0.144 0.000 2.133 81 D HA -0.223 4.417 4.640 -0.000 0.000 0.195 81 D C 1.422 177.809 176.300 0.146 0.000 0.997 81 D CA 1.499 55.581 54.000 0.136 0.000 0.840 81 D CB 0.096 40.950 40.800 0.089 0.000 0.947 81 D HN 0.703 nan 8.370 nan 0.000 0.452 82 E N -0.399 119.882 120.200 0.136 0.000 2.077 82 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 82 E C 2.099 178.779 176.600 0.132 0.000 0.989 82 E CA 0.872 57.334 56.400 0.104 0.000 0.800 82 E CB -0.188 29.567 29.700 0.090 0.000 0.746 82 E HN 0.348 nan 8.360 nan 0.000 0.452 83 W N 0.611 121.968 121.300 0.095 0.000 2.354 83 W HA -0.227 4.433 4.660 -0.000 0.000 0.315 83 W C 2.054 178.688 176.519 0.192 0.000 1.206 83 W CA 1.878 59.330 57.345 0.179 0.000 1.290 83 W CB -0.444 29.094 29.460 0.131 0.000 1.152 83 W HN -0.080 nan 8.180 nan 0.000 0.489 84 V N 1.490 121.708 119.914 0.506 0.000 2.252 84 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 84 V C 2.463 178.626 176.094 0.116 0.000 1.056 84 V CA 2.506 65.040 62.300 0.390 0.000 1.022 84 V CB -1.987 30.034 31.823 0.331 0.000 0.641 84 V HN 0.370 nan 8.190 nan 0.000 0.445 85 A N -0.336 122.528 122.820 0.073 0.000 1.902 85 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 85 A C 2.044 179.557 177.584 -0.118 0.000 1.181 85 A CA 1.804 53.841 52.037 -0.000 0.000 0.623 85 A CB -0.472 18.534 19.000 0.010 0.000 0.818 85 A HN 0.666 nan 8.150 nan 0.000 0.443 86 E N -1.455 118.613 120.200 -0.220 0.000 2.494 86 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 86 E C 0.333 176.480 176.600 -0.754 0.000 1.074 86 E CA 0.197 56.347 56.400 -0.417 0.000 0.867 86 E CB 0.045 29.487 29.700 -0.431 0.000 0.924 86 E HN 0.708 nan 8.360 nan 0.000 0.502 87 H N -1.433 117.352 119.070 -0.474 0.000 3.787 87 H HA 0.208 4.764 4.556 -0.000 0.000 0.262 87 H C 0.103 175.239 175.328 -0.319 0.000 1.181 87 H CA 0.284 55.970 56.048 -0.602 0.000 1.159 87 H CB 1.331 30.196 29.762 -1.496 0.000 1.563 87 H HN -0.048 nan 8.280 nan 0.000 0.699 88 T N 0.210 114.732 114.554 -0.053 0.000 2.864 88 T HA 0.141 4.491 4.350 -0.000 0.000 0.289 88 T C 0.328 175.043 174.700 0.025 0.000 1.082 88 T CA -0.647 61.511 62.100 0.096 0.000 1.009 88 T CB 2.129 71.179 68.868 0.302 0.000 1.234 88 T HN -0.060 nan 8.240 nan 0.000 0.526 89 D N 0.404 120.784 120.400 -0.033 0.000 2.332 89 D HA 0.124 4.764 4.640 -0.000 0.000 0.244 89 D C -0.355 175.520 176.300 -0.710 0.000 1.136 89 D CA 0.790 54.576 54.000 -0.356 0.000 0.884 89 D CB -0.151 40.378 40.800 -0.452 0.000 0.906 89 D HN 0.388 nan 8.370 nan 0.000 0.520 90 Y N -0.316 120.007 120.300 0.039 0.000 2.659 90 Y HA 0.245 4.795 4.550 -0.000 0.000 0.333 90 Y C 1.261 177.182 175.900 0.035 0.000 1.064 90 Y CA -1.158 56.971 58.100 0.049 0.000 1.141 90 Y CB 1.153 39.660 38.460 0.079 0.000 1.316 90 Y HN -0.335 nan 8.280 nan 0.000 0.509 91 D N -0.329 120.179 120.400 0.180 0.000 2.277 91 D HA 0.024 4.664 4.640 -0.000 0.000 0.209 91 D C -0.188 176.180 176.300 0.113 0.000 0.970 91 D CA 1.158 55.218 54.000 0.101 0.000 0.874 91 D CB 0.281 41.121 40.800 0.066 0.000 0.982 91 D HN 0.680 nan 8.370 nan 0.000 0.504 92 D N -1.201 119.288 120.400 0.149 0.000 2.838 92 D HA 0.111 4.751 4.640 -0.000 0.000 0.334 92 D C 1.096 177.477 176.300 0.134 0.000 1.315 92 D CA -0.667 53.410 54.000 0.128 0.000 0.917 92 D CB 0.548 41.401 40.800 0.088 0.000 1.435 92 D HN -0.175 nan 8.370 nan 0.000 0.517 93 I N 0.311 120.944 120.570 0.105 0.000 2.163 93 I HA -0.274 3.896 4.170 -0.000 0.000 0.243 93 I C 2.265 178.413 176.117 0.051 0.000 1.085 93 I CA 1.486 62.832 61.300 0.076 0.000 1.347 93 I CB -0.370 37.664 38.000 0.058 0.000 1.044 93 I HN 0.291 nan 8.210 nan 0.000 0.408 94 S N 0.888 116.624 115.700 0.061 0.000 2.365 94 S HA -0.204 4.266 4.470 -0.000 0.000 0.225 94 S C 2.143 176.797 174.600 0.090 0.000 1.039 94 S CA 1.597 59.836 58.200 0.065 0.000 1.033 94 S CB -0.949 62.284 63.200 0.055 0.000 0.887 94 S HN 0.675 nan 8.310 nan 0.000 0.447 95 G N 1.530 110.397 108.800 0.112 0.000 2.440 95 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.218 95 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.218 95 G C 1.388 176.234 174.900 -0.090 0.000 1.154 95 G CA 1.062 46.275 45.100 0.187 0.000 0.767 95 G HN 0.406 nan 8.290 nan 0.000 0.552 96 L N 1.425 122.493 121.223 -0.258 0.000 1.994 96 L HA 0.160 4.500 4.340 -0.000 0.000 0.208 96 L C 3.146 179.843 176.870 -0.289 0.000 1.071 96 L CA 2.259 56.770 54.840 -0.547 0.000 0.745 96 L CB -0.986 40.941 42.059 -0.220 0.000 0.892 96 L HN 0.249 nan 8.230 nan 0.000 0.431 97 A N -0.848 121.909 122.820 -0.104 0.000 1.903 97 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 97 A C 2.321 179.885 177.584 -0.035 0.000 1.191 97 A CA 2.273 54.281 52.037 -0.048 0.000 0.638 97 A CB -1.358 17.648 19.000 0.011 0.000 0.823 97 A HN 0.572 nan 8.150 nan 0.000 0.451 98 F N 0.806 120.699 119.950 -0.094 0.000 2.102 98 F HA -0.048 4.479 4.527 -0.000 0.000 0.298 98 F C 2.529 178.290 175.800 -0.065 0.000 1.105 98 F CA 1.261 59.228 58.000 -0.054 0.000 1.239 98 F CB -0.503 38.490 39.000 -0.012 0.000 0.991 98 F HN 0.243 nan 8.300 nan 0.000 0.474 99 A N 0.467 123.186 122.820 -0.167 0.000 1.972 99 A HA -0.094 4.226 4.320 -0.000 0.000 0.219 99 A C 2.293 179.736 177.584 -0.236 0.000 1.169 99 A CA 1.650 53.568 52.037 -0.199 0.000 0.635 99 A CB -1.066 17.828 19.000 -0.177 0.000 0.810 99 A HN 0.499 nan 8.150 nan 0.000 0.446 100 L N -0.855 120.229 121.223 -0.231 0.000 1.988 100 L HA -0.155 4.185 4.340 -0.000 0.000 0.207 100 L C 2.552 179.309 176.870 -0.187 0.000 1.071 100 L CA 1.195 55.931 54.840 -0.174 0.000 0.744 100 L CB -0.668 41.307 42.059 -0.141 0.000 0.893 100 L HN 0.337 nan 8.230 nan 0.000 0.433 101 L N -0.058 121.039 121.223 -0.209 0.000 2.129 101 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 101 L C 2.437 179.150 176.870 -0.262 0.000 1.087 101 L CA 1.574 56.292 54.840 -0.204 0.000 0.757 101 L CB -0.433 41.517 42.059 -0.181 0.000 0.896 101 L HN 0.414 nan 8.230 nan 0.000 0.434 102 S N -1.773 113.692 115.700 -0.391 0.000 2.605 102 S HA 0.045 4.514 4.470 -0.000 0.000 0.217 102 S C 0.530 175.007 174.600 -0.204 0.000 0.958 102 S CA -0.289 57.700 58.200 -0.353 0.000 0.919 102 S CB -0.061 62.797 63.200 -0.571 0.000 0.780 102 S HN 0.434 nan 8.310 nan 0.000 0.507 103 E N 0.110 120.206 120.200 -0.175 0.000 2.360 103 E HA -0.228 4.122 4.350 -0.000 0.000 0.238 103 E C 0.431 176.989 176.600 -0.071 0.000 1.186 103 E CA 0.664 56.993 56.400 -0.117 0.000 0.719 103 E CB -1.242 28.394 29.700 -0.106 0.000 1.236 103 E HN 0.565 nan 8.360 nan 0.000 0.386 104 E N -0.407 119.757 120.200 -0.060 0.000 2.415 104 E HA 0.122 4.472 4.350 -0.000 0.000 0.197 104 E C 0.428 177.057 176.600 0.048 0.000 1.007 104 E CA 1.042 57.447 56.400 0.009 0.000 0.890 104 E CB 0.823 30.554 29.700 0.052 0.000 0.891 104 E HN 0.230 nan 8.360 nan 0.000 0.496 105 T N -1.930 112.638 114.554 0.023 0.000 2.665 105 T HA 0.503 4.853 4.350 -0.000 0.000 0.303 105 T C -1.467 173.235 174.700 0.003 0.000 1.334 105 T CA -0.140 61.989 62.100 0.050 0.000 1.011 105 T CB 0.930 69.879 68.868 0.134 0.000 1.573 105 T HN 0.070 nan 8.240 nan 0.000 0.492 106 T N 0.010 114.579 114.554 0.024 0.000 2.883 106 T HA 0.572 4.922 4.350 -0.000 0.000 0.296 106 T C 1.375 176.090 174.700 0.025 0.000 1.117 106 T CA -0.866 61.236 62.100 0.004 0.000 1.006 106 T CB 1.053 69.928 68.868 0.011 0.000 1.191 106 T HN 0.441 nan 8.240 nan 0.000 0.508 107 L N 0.231 121.459 121.223 0.008 0.000 2.042 107 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 107 L C 3.193 180.095 176.870 0.053 0.000 1.076 107 L CA 1.378 56.232 54.840 0.023 0.000 0.749 107 L CB -0.508 41.548 42.059 -0.005 0.000 0.893 107 L HN 0.696 nan 8.230 nan 0.000 0.432 108 R N -0.106 120.423 120.500 0.047 0.000 2.081 108 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 108 R C 2.238 178.584 176.300 0.077 0.000 1.131 108 R CA 1.476 57.611 56.100 0.059 0.000 0.960 108 R CB -0.249 30.082 30.300 0.052 0.000 0.856 108 R HN 0.445 nan 8.270 nan 0.000 0.436 109 E N 0.183 120.429 120.200 0.077 0.000 2.160 109 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 109 E C 1.070 177.742 176.600 0.120 0.000 0.991 109 E CA 0.885 57.339 56.400 0.090 0.000 0.810 109 E CB 0.132 29.885 29.700 0.089 0.000 0.742 109 E HN 0.293 nan 8.360 nan 0.000 0.466 110 Q N -0.557 119.331 119.800 0.148 0.000 2.217 110 Q HA 0.140 4.480 4.340 -0.000 0.000 0.226 110 Q C 0.717 176.869 176.000 0.252 0.000 0.875 110 Q CA 0.400 56.327 55.803 0.207 0.000 0.974 110 Q CB 0.797 29.686 28.738 0.251 0.000 1.079 110 Q HN 0.375 nan 8.270 nan 0.000 0.463 111 G N 0.928 109.843 108.800 0.192 0.000 2.179 111 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 111 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 111 G C -0.061 174.966 174.900 0.212 0.000 1.010 111 G CA 0.246 45.472 45.100 0.211 0.000 0.736 111 G HN 0.346 nan 8.290 nan 0.000 0.513 112 L N 0.144 121.444 121.223 0.129 0.000 2.330 112 L HA 0.648 4.988 4.340 -0.000 0.000 0.271 112 L C 1.054 177.920 176.870 -0.007 0.000 1.013 112 L CA -0.818 54.028 54.840 0.009 0.000 0.816 112 L CB 1.907 43.953 42.059 -0.021 0.000 1.287 112 L HN 0.192 nan 8.230 nan 0.000 0.435 113 S N 1.762 117.432 115.700 -0.049 0.000 2.549 113 S HA 0.140 4.610 4.470 -0.000 0.000 0.286 113 S C -1.640 172.947 174.600 -0.021 0.000 1.314 113 S CA -0.938 57.245 58.200 -0.029 0.000 1.062 113 S CB 0.794 63.963 63.200 -0.052 0.000 0.865 113 S HN 0.394 nan 8.310 nan 0.000 0.498 114 P HA 0.058 nan 4.420 nan 0.000 0.228 114 P C -0.134 177.165 177.300 -0.002 0.000 1.151 114 P CA 0.790 63.896 63.100 0.011 0.000 0.770 114 P CB -0.007 31.716 31.700 0.039 0.000 0.786 115 T N 0.341 114.886 114.554 -0.015 0.000 2.855 115 T HA 0.514 4.864 4.350 -0.000 0.000 0.281 115 T C -0.291 174.347 174.700 -0.104 0.000 1.007 115 T CA -0.530 61.545 62.100 -0.042 0.000 1.009 115 T CB 1.178 70.034 68.868 -0.021 0.000 0.983 115 T HN -0.192 nan 8.240 nan 0.000 0.455 116 L N 3.250 124.408 121.223 -0.108 0.000 2.294 116 L HA 0.484 4.824 4.340 -0.000 0.000 0.283 116 L C 0.506 177.271 176.870 -0.175 0.000 1.015 116 L CA -0.719 54.050 54.840 -0.117 0.000 0.831 116 L CB 0.976 42.996 42.059 -0.065 0.000 1.217 116 L HN 0.413 nan 8.230 nan 0.000 0.420 117 R N 4.614 124.964 120.500 -0.251 0.000 2.608 117 R HA 0.362 4.702 4.340 -0.000 0.000 0.277 117 R C -0.332 175.935 176.300 -0.056 0.000 1.341 117 R CA -0.316 55.599 56.100 -0.308 0.000 1.199 117 R CB 0.052 30.137 30.300 -0.359 0.000 1.156 117 R HN 0.539 nan 8.270 nan 0.000 0.558 118 L N 0.982 122.219 121.223 0.023 0.000 2.475 118 L HA 0.192 4.532 4.340 -0.000 0.000 0.250 118 L C 0.770 177.715 176.870 0.125 0.000 1.224 118 L CA -0.365 54.520 54.840 0.075 0.000 0.821 118 L CB 0.067 42.173 42.059 0.079 0.000 1.141 118 L HN 0.496 nan 8.230 nan 0.000 0.494 119 H N -0.026 119.061 119.070 0.027 0.000 2.525 119 H HA 0.346 4.902 4.556 -0.000 0.000 0.340 119 H C -2.419 172.929 175.328 0.034 0.000 1.168 119 H CA -1.783 54.280 56.048 0.026 0.000 1.247 119 H CB 1.780 31.548 29.762 0.010 0.000 1.568 119 H HN 0.253 nan 8.280 nan 0.000 0.536 120 P HA 0.002 nan 4.420 nan 0.000 0.267 120 P C -2.591 174.803 177.300 0.156 0.000 1.200 120 P CA -0.802 62.274 63.100 -0.040 0.000 0.772 120 P CB 0.089 31.679 31.700 -0.183 0.000 0.855 121 P HA -0.003 nan 4.420 nan 0.000 0.265 121 P C -0.312 177.039 177.300 0.085 0.000 1.222 121 P CA 0.287 63.453 63.100 0.109 0.000 0.767 121 P CB 0.395 32.163 31.700 0.114 0.000 0.801 122 R N 2.855 123.412 120.500 0.095 0.000 2.502 122 R HA 0.203 4.543 4.340 -0.000 0.000 0.292 122 R C 1.450 177.772 176.300 0.036 0.000 0.998 122 R CA 0.652 56.788 56.100 0.061 0.000 1.056 122 R CB -0.829 29.489 30.300 0.029 0.000 0.939 122 R HN 0.836 nan 8.270 nan 0.000 0.411 123 G N 1.261 110.075 108.800 0.023 0.000 2.179 123 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.260 123 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.260 123 G C 0.576 175.476 174.900 0.001 0.000 0.977 123 G CA 0.305 45.413 45.100 0.012 0.000 0.641 123 G HN 1.252 nan 8.290 nan 0.000 0.533 124 G N -0.603 108.187 108.800 -0.017 0.000 2.819 124 G HA2 0.236 4.196 3.960 -0.000 0.000 0.682 124 G HA3 0.236 4.196 3.960 -0.000 0.000 0.682 124 G C -0.048 174.847 174.900 -0.008 0.000 1.481 124 G CA 0.478 45.530 45.100 -0.079 0.000 0.904 124 G HN 2.120 nan 8.290 nan 0.000 0.563 125 H N -1.054 118.037 119.070 0.036 0.000 2.760 125 H HA 0.627 5.183 4.556 -0.000 0.000 0.301 125 H C -0.015 175.335 175.328 0.036 0.000 1.498 125 H CA -0.190 55.883 56.048 0.042 0.000 1.525 125 H CB 1.357 31.149 29.762 0.051 0.000 1.771 125 H HN 0.326 nan 8.280 nan 0.000 0.827 126 D N -0.311 120.258 120.400 0.283 0.000 2.324 126 D HA 0.184 4.824 4.640 -0.000 0.000 0.235 126 D C 0.670 177.073 176.300 0.172 0.000 1.095 126 D CA 1.144 55.240 54.000 0.160 0.000 0.871 126 D CB -0.157 40.680 40.800 0.061 0.000 0.906 126 D HN 0.826 nan 8.370 nan 0.000 0.522 127 G N 0.238 109.243 108.800 0.342 0.000 2.788 127 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.686 127 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.686 127 G C 0.242 175.145 174.900 0.004 0.000 1.147 127 G CA -0.357 44.871 45.100 0.213 0.000 0.755 127 G HN 0.329 nan 8.290 nan 0.000 0.634 128 V N -1.712 118.212 119.914 0.017 0.000 3.039 128 V HA 0.555 4.675 4.120 -0.000 0.000 0.369 128 V C 1.103 177.132 176.094 -0.109 0.000 1.344 128 V CA 0.727 62.979 62.300 -0.081 0.000 1.270 128 V CB 0.009 31.802 31.823 -0.051 0.000 1.284 128 V HN 0.665 nan 8.190 nan 0.000 0.518 129 K N -0.262 120.060 120.400 -0.128 0.000 2.402 129 K HA 0.384 4.704 4.320 -0.000 0.000 0.204 129 K C -0.300 175.953 176.600 -0.579 0.000 1.056 129 K CA -0.167 55.931 56.287 -0.314 0.000 1.069 129 K CB 0.495 32.806 32.500 -0.315 0.000 0.888 129 K HN 0.590 nan 8.250 nan 0.000 0.546 130 H N -0.014 119.018 119.070 -0.063 0.000 3.012 130 H HA 0.257 4.813 4.556 -0.000 0.000 0.367 130 H C -2.746 172.537 175.328 -0.076 0.000 1.211 130 H CA -1.905 54.105 56.048 -0.063 0.000 1.139 130 H CB 2.192 31.925 29.762 -0.048 0.000 1.838 130 H HN -0.123 nan 8.280 nan 0.000 0.550 131 P HA 0.056 nan 4.420 nan 0.000 0.277 131 P C 0.968 178.233 177.300 -0.059 0.000 1.271 131 P CA -0.398 62.693 63.100 -0.016 0.000 0.795 131 P CB 1.584 33.275 31.700 -0.016 0.000 1.101 132 V N 1.113 120.938 119.914 -0.148 0.000 2.287 132 V HA -0.255 3.865 4.120 -0.000 0.000 0.248 132 V C 2.497 178.498 176.094 -0.155 0.000 1.053 132 V CA 2.158 64.317 62.300 -0.236 0.000 1.027 132 V CB -1.340 30.229 31.823 -0.423 0.000 0.646 132 V HN 0.610 nan 8.190 nan 0.000 0.447 133 K N -0.293 120.036 120.400 -0.119 0.000 2.281 133 K HA -0.180 4.140 4.320 -0.000 0.000 0.203 133 K C 1.617 178.171 176.600 -0.077 0.000 1.046 133 K CA 1.364 57.598 56.287 -0.088 0.000 0.938 133 K CB -0.125 32.336 32.500 -0.064 0.000 0.737 133 K HN 0.592 nan 8.250 nan 0.000 0.458 134 E N -0.920 119.237 120.200 -0.072 0.000 2.465 134 E HA 0.075 4.425 4.350 -0.000 0.000 0.195 134 E C 0.569 177.095 176.600 -0.123 0.000 1.028 134 E CA 0.141 56.484 56.400 -0.095 0.000 0.899 134 E CB 0.941 30.593 29.700 -0.080 0.000 1.032 134 E HN 0.438 nan 8.360 nan 0.000 0.468 135 G N 0.956 109.700 108.800 -0.093 0.000 2.176 135 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.232 135 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.232 135 G C 0.595 175.469 174.900 -0.043 0.000 0.986 135 G CA -0.234 44.818 45.100 -0.080 0.000 0.643 135 G HN 0.477 nan 8.290 nan 0.000 0.522 136 G N -1.045 107.745 108.800 -0.016 0.000 2.535 136 G HA2 0.488 4.448 3.960 -0.000 0.000 0.282 136 G HA3 0.488 4.448 3.960 -0.000 0.000 0.282 136 G C 0.523 175.396 174.900 -0.046 0.000 1.350 136 G CA 0.725 45.838 45.100 0.022 0.000 1.039 136 G HN 0.418 nan 8.290 nan 0.000 0.509 137 Q N -1.683 118.088 119.800 -0.048 0.000 2.217 137 Q HA 0.304 4.644 4.340 -0.000 0.000 0.217 137 Q C 0.608 176.661 176.000 0.087 0.000 0.844 137 Q CA -0.077 55.716 55.803 -0.017 0.000 0.957 137 Q CB 0.052 28.711 28.738 -0.132 0.000 1.127 137 Q HN 0.442 nan 8.270 nan 0.000 0.503 138 L N -0.029 121.198 121.223 0.008 0.000 2.418 138 L HA 0.624 4.964 4.340 -0.000 0.000 0.265 138 L C 0.909 177.825 176.870 0.077 0.000 1.143 138 L CA 0.072 54.933 54.840 0.034 0.000 0.809 138 L CB 0.645 42.673 42.059 -0.052 0.000 1.124 138 L HN 0.304 nan 8.230 nan 0.000 0.456 139 G N 1.401 110.280 108.800 0.132 0.000 2.660 139 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.215 139 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.215 139 G C -0.651 174.167 174.900 -0.137 0.000 1.345 139 G CA -0.485 44.688 45.100 0.122 0.000 0.877 139 G HN 0.763 nan 8.290 nan 0.000 0.549 140 K N 0.469 120.551 120.400 -0.531 0.000 2.401 140 K HA 0.387 4.707 4.320 -0.000 0.000 0.278 140 K C 0.290 176.684 176.600 -0.344 0.000 1.018 140 K CA -0.027 55.611 56.287 -1.082 0.000 0.981 140 K CB 0.032 32.039 32.500 -0.821 0.000 0.933 140 K HN 0.627 nan 8.250 nan 0.000 0.477 141 H N 1.297 120.025 119.070 -0.570 0.000 2.797 141 H HA 0.158 4.714 4.556 -0.000 0.000 0.362 141 H C -0.601 174.588 175.328 -0.231 0.000 1.183 141 H CA -1.240 54.625 56.048 -0.304 0.000 1.197 141 H CB 1.528 31.155 29.762 -0.225 0.000 1.835 141 H HN 0.638 nan 8.280 nan 0.000 0.567 142 D N 0.011 120.401 120.400 -0.017 0.000 2.371 142 D HA 0.001 4.641 4.640 -0.000 0.000 0.242 142 D C 0.931 177.228 176.300 -0.006 0.000 1.218 142 D CA 0.188 54.172 54.000 -0.027 0.000 0.945 142 D CB 1.247 42.032 40.800 -0.025 0.000 1.137 142 D HN 0.477 nan 8.370 nan 0.000 0.464 143 T N 0.246 114.798 114.554 -0.003 0.000 2.867 143 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 143 T C 1.621 176.327 174.700 0.011 0.000 1.057 143 T CA 1.140 63.244 62.100 0.007 0.000 1.136 143 T CB 0.023 68.901 68.868 0.016 0.000 0.874 143 T HN 0.462 nan 8.240 nan 0.000 0.466 144 E N 0.361 120.567 120.200 0.010 0.000 2.107 144 E HA -0.056 4.294 4.350 -0.000 0.000 0.191 144 E C 2.419 179.033 176.600 0.024 0.000 0.982 144 E CA 0.988 57.395 56.400 0.012 0.000 0.809 144 E CB -0.367 29.336 29.700 0.005 0.000 0.756 144 E HN 0.483 nan 8.360 nan 0.000 0.459 145 G N 1.695 110.515 108.800 0.034 0.000 2.421 145 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.216 145 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.216 145 G C 1.581 176.561 174.900 0.133 0.000 1.171 145 G CA 0.486 45.637 45.100 0.085 0.000 0.775 145 G HN 0.246 nan 8.290 nan 0.000 0.543 146 I N 1.610 122.223 120.570 0.073 0.000 2.286 146 I HA -0.089 4.080 4.170 -0.000 0.000 0.248 146 I C 2.053 178.162 176.117 -0.012 0.000 1.115 146 I CA 1.246 62.524 61.300 -0.036 0.000 1.392 146 I CB -0.572 37.381 38.000 -0.078 0.000 1.065 146 I HN 0.102 nan 8.210 nan 0.000 0.418 147 D N 0.678 121.083 120.400 0.008 0.000 2.144 147 D HA -0.168 4.472 4.640 -0.000 0.000 0.199 147 D C 1.777 178.088 176.300 0.018 0.000 0.984 147 D CA 1.088 55.094 54.000 0.010 0.000 0.834 147 D CB -0.226 40.582 40.800 0.013 0.000 0.955 147 D HN 0.361 nan 8.370 nan 0.000 0.465 148 D N 0.328 120.746 120.400 0.029 0.000 2.097 148 D HA -0.130 4.510 4.640 -0.000 0.000 0.195 148 D C 2.229 178.554 176.300 0.041 0.000 0.989 148 D CA 0.418 54.439 54.000 0.035 0.000 0.827 148 D CB -0.256 40.569 40.800 0.042 0.000 0.966 148 D HN 0.152 nan 8.370 nan 0.000 0.456 149 L N 0.945 122.196 121.223 0.047 0.000 1.988 149 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 149 L C 2.362 179.251 176.870 0.032 0.000 1.071 149 L CA 1.349 56.218 54.840 0.047 0.000 0.744 149 L CB -0.701 41.370 42.059 0.020 0.000 0.893 149 L HN -0.028 nan 8.230 nan 0.000 0.433 150 L N -0.636 120.593 121.223 0.009 0.000 2.081 150 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 150 L C 2.504 179.384 176.870 0.017 0.000 1.080 150 L CA 1.622 56.468 54.840 0.010 0.000 0.754 150 L CB -0.567 41.491 42.059 -0.003 0.000 0.893 150 L HN 0.406 nan 8.230 nan 0.000 0.433 151 E N -0.223 119.987 120.200 0.016 0.000 2.107 151 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 151 E C 2.235 178.844 176.600 0.015 0.000 0.982 151 E CA 0.932 57.339 56.400 0.011 0.000 0.809 151 E CB -0.104 29.602 29.700 0.010 0.000 0.756 151 E HN 0.471 nan 8.360 nan 0.000 0.459 152 A N 0.331 123.168 122.820 0.029 0.000 2.121 152 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 152 A C 1.813 179.431 177.584 0.057 0.000 1.154 152 A CA 0.938 52.997 52.037 0.038 0.000 0.679 152 A CB -0.175 18.857 19.000 0.053 0.000 0.795 152 A HN 0.162 nan 8.150 nan 0.000 0.458 153 M N -0.150 119.487 119.600 0.062 0.000 2.356 153 M HA 0.125 4.605 4.480 -0.000 0.000 0.262 153 M C 0.950 177.291 176.300 0.068 0.000 1.097 153 M CA -0.287 55.072 55.300 0.099 0.000 0.991 153 M CB 0.096 32.755 32.600 0.099 0.000 1.450 153 M HN 0.496 nan 8.290 nan 0.000 0.495 154 R N 0.000 120.510 120.500 0.017 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 154 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535