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 1ph3_1_B DATA FIRST_RESID 9 DATA SEQUENCE QQQSAFKQLY TELFNNEGDF SKVSSNLKKP LKCYVKESYP HFLVTDGYFF DATA SEQUENCE VAPYFTKEAV NEFHAKFPNV NIVDLTDKVI VINNWSLELR RVNSAEVFTS DATA SEQUENCE YANLEARLIV HSFKPNLQER LNPTRYPVNL FRDDEFKTTI QHFRHTALQA DATA SEQUENCE AINKTVKGDN LVDISKVADA AGKKGKVDAG IVKASASKGD EFSDFSFKEG DATA SEQUENCE NTATLKIADI FVQEKG 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.980 176.000 -0.033 0.000 1.003 9 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 9 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 10 Q N 2.066 121.848 119.800 -0.031 0.000 2.289 10 Q HA 0.079 4.419 4.340 -0.001 0.000 0.273 10 Q C 0.183 176.126 176.000 -0.095 0.000 1.029 10 Q CA 0.968 56.735 55.803 -0.060 0.000 0.896 10 Q CB 1.137 29.857 28.738 -0.030 0.000 1.182 10 Q HN 0.764 nan 8.270 nan 0.000 0.385 11 Q N 1.669 121.348 119.800 -0.202 0.000 2.250 11 Q HA 0.082 4.421 4.340 -0.001 0.000 0.200 11 Q C -0.047 175.761 176.000 -0.320 0.000 0.941 11 Q CA 0.543 56.180 55.803 -0.276 0.000 0.872 11 Q CB 0.469 28.936 28.738 -0.452 0.000 0.965 11 Q HN 0.629 nan 8.270 nan 0.000 0.480 12 S N 0.038 115.506 115.700 -0.387 0.000 2.430 12 S HA 0.323 4.792 4.470 -0.001 0.000 0.282 12 S C 0.888 175.472 174.600 -0.028 0.000 1.186 12 S CA -0.119 57.999 58.200 -0.137 0.000 1.060 12 S CB 1.127 64.372 63.200 0.076 0.000 0.966 12 S HN 0.333 nan 8.310 nan 0.000 0.501 13 A N 6.130 128.926 122.820 -0.040 0.000 1.877 13 A HA 0.023 4.343 4.320 -0.001 0.000 0.216 13 A C 1.742 179.394 177.584 0.113 0.000 1.186 13 A CA 1.314 53.349 52.037 -0.002 0.000 0.620 13 A CB -0.933 18.028 19.000 -0.066 0.000 0.822 13 A HN 0.919 nan 8.150 nan 0.000 0.443 14 F N -0.226 119.679 119.950 -0.075 0.000 2.102 14 F HA -0.203 4.323 4.527 -0.001 0.000 0.298 14 F C 2.498 178.073 175.800 -0.376 0.000 1.105 14 F CA 1.486 59.331 58.000 -0.259 0.000 1.239 14 F CB -0.145 38.613 39.000 -0.402 0.000 0.991 14 F HN 0.214 nan 8.300 nan 0.000 0.474 15 K N 0.796 121.091 120.400 -0.175 0.000 2.063 15 K HA -0.280 4.040 4.320 -0.001 0.000 0.208 15 K C 2.134 178.651 176.600 -0.139 0.000 1.048 15 K CA 1.713 57.760 56.287 -0.401 0.000 0.928 15 K CB -0.269 32.020 32.500 -0.352 0.000 0.713 15 K HN 0.248 nan 8.250 nan 0.000 0.442 16 Q N 0.444 120.238 119.800 -0.011 0.000 2.079 16 Q HA -0.142 4.197 4.340 -0.001 0.000 0.200 16 Q C 2.135 178.218 176.000 0.139 0.000 0.974 16 Q CA 1.331 57.171 55.803 0.062 0.000 0.840 16 Q CB -0.000 28.775 28.738 0.062 0.000 0.898 16 Q HN 0.371 nan 8.270 nan 0.000 0.430 17 L N -0.559 120.782 121.223 0.196 0.000 1.994 17 L HA -0.206 4.134 4.340 -0.001 0.000 0.208 17 L C 2.303 179.351 176.870 0.298 0.000 1.071 17 L CA 1.259 56.269 54.840 0.283 0.000 0.745 17 L CB -0.640 41.628 42.059 0.348 0.000 0.892 17 L HN 0.306 nan 8.230 nan 0.000 0.431 18 Y N 0.083 120.375 120.300 -0.013 0.000 2.274 18 Y HA -0.208 4.341 4.550 -0.001 0.000 0.290 18 Y C 2.827 178.925 175.900 0.331 0.000 1.145 18 Y CA 1.286 59.412 58.100 0.043 0.000 1.203 18 Y CB -1.214 37.064 38.460 -0.303 0.000 0.984 18 Y HN 0.162 nan 8.280 nan 0.000 0.533 19 T N -0.569 114.223 114.554 0.397 0.000 2.737 19 T HA -0.150 4.199 4.350 -0.001 0.000 0.265 19 T C 1.764 176.644 174.700 0.299 0.000 1.038 19 T CA 1.495 63.838 62.100 0.405 0.000 1.144 19 T CB -0.147 68.863 68.868 0.237 0.000 0.866 19 T HN 0.380 nan 8.240 nan 0.000 0.434 20 E N 0.455 120.786 120.200 0.218 0.000 2.077 20 E HA -0.112 4.237 4.350 -0.001 0.000 0.193 20 E C 2.164 178.853 176.600 0.147 0.000 0.989 20 E CA 0.765 57.267 56.400 0.169 0.000 0.800 20 E CB -0.238 29.547 29.700 0.142 0.000 0.746 20 E HN 0.211 nan 8.360 nan 0.000 0.452 21 L N 0.233 121.531 121.223 0.125 0.000 2.013 21 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 21 L C 1.990 178.797 176.870 -0.106 0.000 1.073 21 L CA 1.749 56.586 54.840 -0.005 0.000 0.753 21 L CB -0.493 41.483 42.059 -0.138 0.000 0.890 21 L HN 0.056 nan 8.230 nan 0.000 0.432 22 F N -0.172 119.736 119.950 -0.070 0.000 2.146 22 F HA -0.164 4.363 4.527 -0.001 0.000 0.298 22 F C 2.099 177.921 175.800 0.037 0.000 1.096 22 F CA 1.265 59.143 58.000 -0.204 0.000 1.275 22 F CB -0.378 38.472 39.000 -0.250 0.000 1.008 22 F HN 0.215 nan 8.300 nan 0.000 0.480 23 N N -0.106 118.762 118.700 0.280 0.000 2.571 23 N HA -0.081 4.658 4.740 -0.001 0.000 0.189 23 N C -0.055 175.572 175.510 0.195 0.000 1.154 23 N CA 0.622 53.819 53.050 0.246 0.000 0.907 23 N CB -0.341 38.273 38.487 0.211 0.000 0.977 23 N HN 0.259 nan 8.380 nan 0.000 0.449 24 N N 1.074 119.874 118.700 0.166 0.000 2.599 24 N HA -0.010 4.729 4.740 -0.001 0.000 0.309 24 N C -0.646 174.952 175.510 0.146 0.000 1.743 24 N CA 0.038 53.167 53.050 0.131 0.000 0.918 24 N CB 0.334 38.874 38.487 0.089 0.000 1.339 24 N HN 0.313 nan 8.380 nan 0.000 0.493 25 E N -0.653 119.701 120.200 0.257 0.000 2.257 25 E HA -0.293 4.057 4.350 -0.001 0.000 0.224 25 E C 0.638 177.362 176.600 0.206 0.000 1.286 25 E CA 0.801 57.423 56.400 0.371 0.000 0.716 25 E CB -2.180 27.685 29.700 0.275 0.000 1.159 25 E HN 0.414 nan 8.360 nan 0.000 0.367 26 G N 0.538 109.301 108.800 -0.061 0.000 2.212 26 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.267 26 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.267 26 G C -0.063 174.815 174.900 -0.036 0.000 1.002 26 G CA 0.440 45.389 45.100 -0.252 0.000 0.729 26 G HN 0.641 nan 8.290 nan 0.000 0.517 27 D N -0.445 119.986 120.400 0.050 0.000 2.441 27 D HA 0.316 4.955 4.640 -0.001 0.000 0.221 27 D C 1.103 177.468 176.300 0.107 0.000 1.156 27 D CA -0.867 53.185 54.000 0.087 0.000 0.896 27 D CB -0.081 40.768 40.800 0.081 0.000 1.028 27 D HN 0.017 nan 8.370 nan 0.000 0.509 28 F N 3.165 123.092 119.950 -0.039 0.000 2.408 28 F HA -0.162 4.364 4.527 -0.001 0.000 0.300 28 F C 2.260 178.050 175.800 -0.015 0.000 1.090 28 F CA 1.293 59.274 58.000 -0.033 0.000 1.427 28 F CB -0.064 38.913 39.000 -0.038 0.000 1.070 28 F HN 0.364 nan 8.300 nan 0.000 0.549 29 S N -0.947 114.700 115.700 -0.088 0.000 2.496 29 S HA -0.054 4.416 4.470 -0.001 0.000 0.224 29 S C 1.719 176.232 174.600 -0.146 0.000 0.996 29 S CA 0.386 58.482 58.200 -0.173 0.000 0.927 29 S CB -0.455 62.708 63.200 -0.062 0.000 0.774 29 S HN 0.476 nan 8.310 nan 0.000 0.524 30 K N 0.713 121.064 120.400 -0.082 0.000 2.393 30 K HA 0.300 4.620 4.320 -0.001 0.000 0.193 30 K C 0.367 176.938 176.600 -0.049 0.000 1.026 30 K CA -0.024 56.237 56.287 -0.044 0.000 1.064 30 K CB 0.424 32.929 32.500 0.009 0.000 0.833 30 K HN 0.310 nan 8.250 nan 0.000 0.521 31 V N 1.862 121.717 119.914 -0.099 0.000 2.775 31 V HA 0.031 4.150 4.120 -0.001 0.000 0.299 31 V C -0.081 175.963 176.094 -0.083 0.000 1.062 31 V CA -0.223 62.044 62.300 -0.056 0.000 1.063 31 V CB 1.361 33.174 31.823 -0.017 0.000 0.994 31 V HN 0.204 nan 8.190 nan 0.000 0.483 32 S N 4.317 120.010 115.700 -0.012 0.000 2.642 32 S HA -0.058 4.411 4.470 -0.001 0.000 0.308 32 S C 1.449 176.029 174.600 -0.033 0.000 1.255 32 S CA 0.483 58.679 58.200 -0.006 0.000 1.057 32 S CB 0.789 64.011 63.200 0.037 0.000 0.785 32 S HN 1.171 nan 8.310 nan 0.000 0.500 33 S N 2.502 118.174 115.700 -0.046 0.000 2.406 33 S HA -0.141 4.329 4.470 -0.001 0.000 0.228 33 S C 1.380 175.977 174.600 -0.005 0.000 1.020 33 S CA 0.675 58.839 58.200 -0.061 0.000 0.965 33 S CB -0.426 62.738 63.200 -0.060 0.000 0.798 33 S HN 0.859 nan 8.310 nan 0.000 0.488 34 N N 1.793 120.507 118.700 0.023 0.000 2.627 34 N HA 0.008 4.748 4.740 -0.001 0.000 0.196 34 N C 1.025 176.592 175.510 0.096 0.000 1.268 34 N CA 0.412 53.493 53.050 0.052 0.000 0.904 34 N CB -0.331 38.183 38.487 0.046 0.000 1.016 34 N HN 0.489 nan 8.380 nan 0.000 0.448 35 L N -0.712 120.585 121.223 0.123 0.000 2.817 35 L HA 0.213 4.552 4.340 -0.001 0.000 0.248 35 L C 0.892 177.985 176.870 0.371 0.000 1.133 35 L CA -0.019 54.955 54.840 0.223 0.000 0.935 35 L CB 0.339 42.532 42.059 0.223 0.000 1.266 35 L HN -0.066 nan 8.230 nan 0.000 0.535 36 K N 2.091 122.617 120.400 0.210 0.000 2.708 36 K HA 0.081 4.401 4.320 -0.001 0.000 0.219 36 K C 0.130 176.808 176.600 0.131 0.000 1.068 36 K CA -0.076 56.265 56.287 0.091 0.000 1.212 36 K CB -0.021 32.361 32.500 -0.195 0.000 0.978 36 K HN 0.299 nan 8.250 nan 0.000 0.475 37 K N 0.231 120.826 120.400 0.325 0.000 2.090 37 K HA 0.356 4.675 4.320 -0.001 0.000 0.249 37 K C -2.749 174.135 176.600 0.473 0.000 0.995 37 K CA -2.123 54.335 56.287 0.285 0.000 0.914 37 K CB 0.170 32.797 32.500 0.212 0.000 1.057 37 K HN -0.294 nan 8.250 nan 0.000 0.462 38 P HA -0.079 nan 4.420 nan 0.000 0.266 38 P C -1.070 176.452 177.300 0.371 0.000 1.186 38 P CA 0.332 63.685 63.100 0.421 0.000 0.767 38 P CB 0.321 32.183 31.700 0.271 0.000 0.820 39 L N 2.960 124.379 121.223 0.326 0.000 2.316 39 L HA 0.389 4.729 4.340 -0.001 0.000 0.280 39 L C 0.606 177.572 176.870 0.160 0.000 1.006 39 L CA -0.565 54.376 54.840 0.169 0.000 0.836 39 L CB 1.250 43.306 42.059 -0.005 0.000 1.221 39 L HN 0.254 nan 8.230 nan 0.000 0.418 40 K N 4.322 124.797 120.400 0.125 0.000 2.264 40 K HA 0.524 4.843 4.320 -0.001 0.000 0.277 40 K C -0.907 175.746 176.600 0.087 0.000 1.067 40 K CA -0.445 55.913 56.287 0.119 0.000 0.900 40 K CB 0.696 33.255 32.500 0.099 0.000 1.124 40 K HN 0.784 nan 8.250 nan 0.000 0.469 41 C N 2.139 121.515 119.300 0.127 0.000 2.802 41 C HA 0.477 4.936 4.460 -0.001 0.000 0.307 41 C C -0.663 174.422 174.990 0.158 0.000 1.222 41 C CA -1.560 57.532 59.018 0.123 0.000 1.580 41 C CB 0.023 27.885 27.740 0.205 0.000 2.119 41 C HN 0.819 nan 8.230 nan 0.000 0.479 42 Y N 1.317 121.619 120.300 0.003 0.000 2.304 42 Y HA 0.543 5.092 4.550 -0.001 0.000 0.328 42 Y C -0.127 175.753 175.900 -0.034 0.000 1.123 42 Y CA -0.545 57.543 58.100 -0.020 0.000 1.218 42 Y CB 0.914 39.335 38.460 -0.065 0.000 1.207 42 Y HN 0.663 nan 8.280 nan 0.000 0.495 43 V N 8.903 128.390 119.914 -0.711 0.000 2.356 43 V HA 0.080 4.199 4.120 -0.001 0.000 0.258 43 V C 1.114 176.590 176.094 -1.031 0.000 1.065 43 V CA -0.180 61.685 62.300 -0.725 0.000 0.935 43 V CB 0.622 32.129 31.823 -0.527 0.000 1.061 43 V HN 0.944 nan 8.190 nan 0.000 0.484 44 K N 3.950 123.926 120.400 -0.706 0.000 2.031 44 K HA 0.035 4.354 4.320 -0.001 0.000 0.205 44 K C 0.496 176.855 176.600 -0.402 0.000 1.049 44 K CA 1.127 57.122 56.287 -0.487 0.000 0.939 44 K CB 0.408 32.727 32.500 -0.301 0.000 0.717 44 K HN 0.788 nan 8.250 nan 0.000 0.438 45 E N -1.629 118.309 120.200 -0.438 0.000 2.416 45 E HA 0.126 4.475 4.350 -0.001 0.000 0.273 45 E C -0.509 175.827 176.600 -0.441 0.000 0.935 45 E CA -0.327 55.877 56.400 -0.327 0.000 0.784 45 E CB 2.096 31.659 29.700 -0.228 0.000 1.301 45 E HN 0.165 nan 8.360 nan 0.000 0.454 46 S N -0.311 115.276 115.700 -0.189 0.000 2.648 46 S HA 0.206 4.675 4.470 -0.001 0.000 0.270 46 S C -0.434 174.344 174.600 0.296 0.000 1.080 46 S CA -0.250 57.959 58.200 0.016 0.000 1.159 46 S CB 0.534 63.795 63.200 0.102 0.000 1.091 46 S HN 0.544 nan 8.310 nan 0.000 0.605 47 Y N 1.105 121.406 120.300 0.000 0.000 2.522 47 Y HA 0.480 5.029 4.550 -0.001 0.000 0.326 47 Y C -2.859 172.977 175.900 -0.107 0.000 1.198 47 Y CA -1.232 56.834 58.100 -0.056 0.000 1.112 47 Y CB 1.009 39.435 38.460 -0.056 0.000 1.342 47 Y HN -0.081 nan 8.280 nan 0.000 0.460 48 P HA 0.070 nan 4.420 nan 0.000 0.237 48 P C -0.934 175.858 177.300 -0.847 0.000 1.178 48 P CA 1.201 63.466 63.100 -1.391 0.000 0.766 48 P CB 0.163 31.178 31.700 -1.141 0.000 0.876 49 H N -0.840 118.127 119.070 -0.171 0.000 2.658 49 H HA 0.221 4.776 4.556 -0.001 0.000 0.337 49 H C -1.067 174.275 175.328 0.023 0.000 1.009 49 H CA -1.043 54.992 56.048 -0.022 0.000 1.231 49 H CB 0.843 30.647 29.762 0.071 0.000 1.508 49 H HN -0.052 nan 8.280 nan 0.000 0.517 50 F N 4.941 124.917 119.950 0.044 0.000 2.413 50 F HA 0.297 4.824 4.527 -0.001 0.000 0.359 50 F C -0.742 175.038 175.800 -0.034 0.000 1.122 50 F CA -0.389 57.618 58.000 0.012 0.000 1.160 50 F CB 0.111 39.141 39.000 0.049 0.000 1.146 50 F HN 0.308 nan 8.300 nan 0.000 0.514 51 L N 7.674 128.730 121.223 -0.279 0.000 2.385 51 L HA 0.641 4.980 4.340 -0.001 0.000 0.273 51 L C -0.754 175.969 176.870 -0.245 0.000 0.990 51 L CA -1.245 53.499 54.840 -0.161 0.000 0.821 51 L CB 1.793 43.715 42.059 -0.229 0.000 1.279 51 L HN 0.389 nan 8.230 nan 0.000 0.412 52 V N -0.574 119.323 119.914 -0.029 0.000 2.919 52 V HA 0.927 5.046 4.120 -0.001 0.000 0.316 52 V C -0.042 176.222 176.094 0.284 0.000 1.077 52 V CA -0.351 61.973 62.300 0.039 0.000 0.977 52 V CB 1.821 33.721 31.823 0.129 0.000 1.039 52 V HN 0.858 nan 8.190 nan 0.000 0.441 53 T N -0.507 114.206 114.554 0.265 0.000 2.916 53 T HA 0.594 4.943 4.350 -0.001 0.000 0.292 53 T C -0.284 174.416 174.700 0.000 0.000 1.064 53 T CA 0.108 62.374 62.100 0.277 0.000 1.011 53 T CB 1.944 70.916 68.868 0.172 0.000 1.152 53 T HN 0.979 nan 8.240 nan 0.000 0.510 54 D N -0.952 119.236 120.400 -0.354 0.000 2.462 54 D HA 0.330 4.969 4.640 -0.001 0.000 0.221 54 D C 1.464 177.565 176.300 -0.332 0.000 1.173 54 D CA 0.174 53.807 54.000 -0.611 0.000 0.831 54 D CB -0.246 39.766 40.800 -1.313 0.000 1.001 54 D HN 1.240 nan 8.370 nan 0.000 0.499 55 G N -0.264 108.349 108.800 -0.313 0.000 2.234 55 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.235 55 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.235 55 G C 0.485 174.888 174.900 -0.828 0.000 0.997 55 G CA 0.365 45.133 45.100 -0.553 0.000 0.623 55 G HN 0.403 nan 8.290 nan 0.000 0.514 56 Y N -1.377 118.765 120.300 -0.262 0.000 2.731 56 Y HA 0.614 5.163 4.550 -0.001 0.000 0.269 56 Y C 0.934 176.441 175.900 -0.656 0.000 1.156 56 Y CA -0.406 57.413 58.100 -0.469 0.000 1.191 56 Y CB 0.545 38.690 38.460 -0.525 0.000 1.382 56 Y HN 0.165 nan 8.280 nan 0.000 0.477 57 F N -0.043 119.951 119.950 0.072 0.000 2.611 57 F HA 0.494 5.020 4.527 -0.001 0.000 0.324 57 F C -0.898 175.000 175.800 0.164 0.000 1.061 57 F CA -1.759 56.252 58.000 0.018 0.000 0.954 57 F CB 1.819 40.755 39.000 -0.107 0.000 1.301 57 F HN -0.206 nan 8.300 nan 0.000 0.482 58 F N 1.060 121.182 119.950 0.286 0.000 2.495 58 F HA 0.866 5.393 4.527 -0.001 0.000 0.327 58 F C -1.122 174.731 175.800 0.088 0.000 1.103 58 F CA -1.550 56.566 58.000 0.193 0.000 0.949 58 F CB 0.849 39.903 39.000 0.089 0.000 1.142 58 F HN 0.380 nan 8.300 nan 0.000 0.457 59 V N 0.289 120.326 119.914 0.206 0.000 3.102 59 V HA 0.979 5.098 4.120 -0.001 0.000 0.312 59 V C -0.666 175.445 176.094 0.029 0.000 1.135 59 V CA -1.053 61.227 62.300 -0.034 0.000 1.022 59 V CB 1.240 32.770 31.823 -0.488 0.000 1.056 59 V HN 1.401 nan 8.190 nan 0.000 0.436 60 A N 3.396 126.206 122.820 -0.017 0.000 2.280 60 A HA 0.829 5.148 4.320 -0.001 0.000 0.320 60 A C -2.329 175.083 177.584 -0.286 0.000 1.366 60 A CA -1.693 50.264 52.037 -0.133 0.000 0.938 60 A CB 0.221 19.088 19.000 -0.222 0.000 1.157 60 A HN 0.799 nan 8.150 nan 0.000 0.536 61 P HA 0.244 nan 4.420 nan 0.000 0.279 61 P C -1.413 175.325 177.300 -0.937 0.000 1.239 61 P CA 0.044 62.793 63.100 -0.585 0.000 0.789 61 P CB 0.608 31.886 31.700 -0.703 0.000 0.933 62 Y N 1.926 121.822 120.300 -0.673 0.000 2.402 62 Y HA 0.351 4.901 4.550 -0.001 0.000 0.332 62 Y C 0.377 175.935 175.900 -0.570 0.000 0.960 62 Y CA -0.434 57.346 58.100 -0.533 0.000 1.228 62 Y CB 0.376 38.653 38.460 -0.305 0.000 1.120 62 Y HN 0.194 nan 8.280 nan 0.000 0.491 63 F N 1.590 121.431 119.950 -0.182 0.000 2.412 63 F HA 0.321 4.847 4.527 -0.001 0.000 0.348 63 F C 1.065 176.829 175.800 -0.061 0.000 1.102 63 F CA -0.847 57.044 58.000 -0.180 0.000 1.196 63 F CB 0.826 39.657 39.000 -0.281 0.000 1.144 63 F HN 0.354 nan 8.300 nan 0.000 0.541 64 T N -1.035 113.616 114.554 0.162 0.000 2.882 64 T HA 0.183 4.532 4.350 -0.001 0.000 0.287 64 T C 1.054 175.837 174.700 0.138 0.000 1.014 64 T CA -0.963 61.220 62.100 0.139 0.000 1.049 64 T CB 1.398 70.374 68.868 0.179 0.000 1.001 64 T HN 0.757 nan 8.240 nan 0.000 0.525 65 K N 0.320 120.783 120.400 0.105 0.000 2.281 65 K HA -0.144 4.176 4.320 -0.001 0.000 0.203 65 K C 1.891 178.541 176.600 0.082 0.000 1.046 65 K CA 1.295 57.630 56.287 0.081 0.000 0.938 65 K CB 0.031 32.571 32.500 0.068 0.000 0.737 65 K HN 0.673 nan 8.250 nan 0.000 0.458 66 E N 0.329 120.594 120.200 0.109 0.000 2.033 66 E HA -0.127 4.222 4.350 -0.001 0.000 0.189 66 E C 2.095 178.777 176.600 0.136 0.000 0.979 66 E CA 1.093 57.560 56.400 0.112 0.000 0.802 66 E CB -0.648 29.125 29.700 0.122 0.000 0.763 66 E HN 0.339 nan 8.360 nan 0.000 0.449 67 A N 2.410 125.349 122.820 0.198 0.000 1.927 67 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 67 A C 2.640 180.351 177.584 0.211 0.000 1.185 67 A CA 2.771 54.972 52.037 0.274 0.000 0.639 67 A CB -1.089 18.140 19.000 0.382 0.000 0.820 67 A HN 0.226 nan 8.150 nan 0.000 0.451 68 V N -1.868 118.091 119.914 0.075 0.000 2.379 68 V HA -0.189 3.931 4.120 -0.001 0.000 0.245 68 V C 1.932 177.899 176.094 -0.211 0.000 1.044 68 V CA 2.068 64.273 62.300 -0.158 0.000 1.036 68 V CB -1.179 30.496 31.823 -0.246 0.000 0.664 68 V HN 0.448 nan 8.190 nan 0.000 0.453 69 N N 0.743 119.412 118.700 -0.051 0.000 2.120 69 N HA -0.190 4.549 4.740 -0.001 0.000 0.188 69 N C 1.948 177.499 175.510 0.070 0.000 1.024 69 N CA 1.956 55.022 53.050 0.027 0.000 0.852 69 N CB -0.441 38.081 38.487 0.058 0.000 1.003 69 N HN 0.771 nan 8.380 nan 0.000 0.424 70 E N 0.039 120.288 120.200 0.083 0.000 2.051 70 E HA -0.180 4.170 4.350 -0.001 0.000 0.192 70 E C 1.805 178.471 176.600 0.110 0.000 0.991 70 E CA 0.677 57.132 56.400 0.092 0.000 0.799 70 E CB -0.169 29.602 29.700 0.118 0.000 0.748 70 E HN 0.256 nan 8.360 nan 0.000 0.449 71 F N 1.428 121.351 119.950 -0.045 0.000 2.046 71 F HA -0.236 4.290 4.527 -0.001 0.000 0.297 71 F C 2.187 178.081 175.800 0.157 0.000 1.123 71 F CA 2.365 60.340 58.000 -0.042 0.000 1.199 71 F CB -0.518 38.255 39.000 -0.377 0.000 0.972 71 F HN 0.154 nan 8.300 nan 0.000 0.474 72 H N -0.918 118.286 119.070 0.223 0.000 2.489 72 H HA -0.106 4.449 4.556 -0.001 0.000 0.295 72 H C 2.154 177.477 175.328 -0.009 0.000 1.082 72 H CA 0.364 56.478 56.048 0.110 0.000 1.295 72 H CB -0.111 29.723 29.762 0.120 0.000 1.380 72 H HN 0.419 nan 8.280 nan 0.000 0.548 73 A N 1.275 124.148 122.820 0.089 0.000 1.855 73 A HA -0.080 4.239 4.320 -0.001 0.000 0.213 73 A C 2.045 179.537 177.584 -0.154 0.000 1.195 73 A CA 0.913 52.940 52.037 -0.018 0.000 0.610 73 A CB -0.022 18.972 19.000 -0.010 0.000 0.837 73 A HN 0.231 nan 8.150 nan 0.000 0.444 74 K N -1.588 118.650 120.400 -0.270 0.000 2.366 74 K HA 0.088 4.407 4.320 -0.001 0.000 0.198 74 K C -0.891 175.046 176.600 -1.104 0.000 1.044 74 K CA 0.504 56.392 56.287 -0.665 0.000 0.973 74 K CB 0.050 32.072 32.500 -0.796 0.000 0.767 74 K HN 0.483 nan 8.250 nan 0.000 0.475 75 F N -0.249 119.491 119.950 -0.350 0.000 2.769 75 F HA 0.273 4.799 4.527 -0.001 0.000 0.358 75 F C -2.287 173.367 175.800 -0.244 0.000 1.285 75 F CA -2.140 55.630 58.000 -0.384 0.000 1.199 75 F CB 1.573 40.126 39.000 -0.745 0.000 1.558 75 F HN -0.191 nan 8.300 nan 0.000 0.583 76 P HA -0.074 nan 4.420 nan 0.000 0.219 76 P C 0.835 178.125 177.300 -0.017 0.000 1.150 76 P CA 1.161 64.241 63.100 -0.034 0.000 0.814 76 P CB 0.287 31.954 31.700 -0.055 0.000 0.787 77 N N -0.472 118.229 118.700 0.001 0.000 2.362 77 N HA 0.067 4.807 4.740 -0.001 0.000 0.211 77 N C -0.513 175.025 175.510 0.046 0.000 1.170 77 N CA 0.406 53.464 53.050 0.014 0.000 0.828 77 N CB 0.430 38.924 38.487 0.013 0.000 1.034 77 N HN 0.051 nan 8.380 nan 0.000 0.475 78 V N 0.861 120.821 119.914 0.076 0.000 2.525 78 V HA 0.248 4.368 4.120 -0.001 0.000 0.299 78 V C -0.326 175.916 176.094 0.247 0.000 1.034 78 V CA -1.034 61.354 62.300 0.145 0.000 0.863 78 V CB 2.043 33.944 31.823 0.131 0.000 0.999 78 V HN 0.081 nan 8.190 nan 0.000 0.423 79 N N 3.946 122.753 118.700 0.177 0.000 2.426 79 N HA 0.461 5.200 4.740 -0.001 0.000 0.275 79 N C 0.965 176.583 175.510 0.179 0.000 1.019 79 N CA -0.624 52.518 53.050 0.153 0.000 0.941 79 N CB 2.286 40.799 38.487 0.044 0.000 1.123 79 N HN 0.590 nan 8.380 nan 0.000 0.486 80 I N 1.680 122.335 120.570 0.141 0.000 2.226 80 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 80 I C 1.682 177.889 176.117 0.151 0.000 1.100 80 I CA 1.103 62.401 61.300 -0.003 0.000 1.374 80 I CB -0.024 37.784 38.000 -0.319 0.000 1.057 80 I HN 0.408 nan 8.210 nan 0.000 0.413 81 V N 0.329 120.330 119.914 0.146 0.000 3.383 81 V HA -0.163 3.956 4.120 -0.001 0.000 0.272 81 V C 0.584 176.784 176.094 0.178 0.000 1.181 81 V CA 1.332 63.761 62.300 0.215 0.000 1.171 81 V CB -0.912 31.033 31.823 0.204 0.000 0.800 81 V HN 0.404 nan 8.190 nan 0.000 0.515 82 D N -0.566 119.919 120.400 0.142 0.000 2.599 82 D HA 0.261 4.900 4.640 -0.001 0.000 0.249 82 D C 1.189 177.547 176.300 0.095 0.000 1.313 82 D CA -0.041 54.020 54.000 0.102 0.000 0.815 82 D CB 0.982 41.826 40.800 0.072 0.000 1.077 82 D HN 0.354 nan 8.370 nan 0.000 0.492 83 L N 0.633 121.932 121.223 0.127 0.000 2.612 83 L HA 0.085 4.425 4.340 -0.001 0.000 0.230 83 L C 0.631 177.482 176.870 -0.033 0.000 1.140 83 L CA 0.380 55.279 54.840 0.099 0.000 0.896 83 L CB -0.153 42.036 42.059 0.218 0.000 1.065 83 L HN -0.199 nan 8.230 nan 0.000 0.447 84 T N 0.659 115.173 114.554 -0.066 0.000 2.934 84 T HA -0.124 4.225 4.350 -0.001 0.000 0.306 84 T C 0.984 175.603 174.700 -0.135 0.000 1.042 84 T CA 0.466 62.468 62.100 -0.162 0.000 1.145 84 T CB 0.431 69.243 68.868 -0.094 0.000 0.982 84 T HN 0.396 nan 8.240 nan 0.000 0.544 85 D N 0.146 120.389 120.400 -0.262 0.000 3.028 85 D HA -0.150 4.490 4.640 -0.001 0.000 0.207 85 D C -0.043 176.286 176.300 0.047 0.000 1.100 85 D CA 1.031 54.993 54.000 -0.063 0.000 0.995 85 D CB -0.142 40.708 40.800 0.083 0.000 1.108 85 D HN 0.385 nan 8.370 nan 0.000 0.421 86 K N 0.200 120.549 120.400 -0.084 0.000 2.211 86 K HA 0.615 4.935 4.320 -0.001 0.000 0.237 86 K C -0.168 176.446 176.600 0.023 0.000 1.002 86 K CA -0.660 55.643 56.287 0.027 0.000 0.885 86 K CB 2.265 34.789 32.500 0.041 0.000 1.136 86 K HN 0.006 nan 8.250 nan 0.000 0.448 87 V N 2.374 122.351 119.914 0.106 0.000 2.667 87 V HA 0.632 4.751 4.120 -0.001 0.000 0.308 87 V C -0.500 175.681 176.094 0.145 0.000 1.048 87 V CA -0.769 61.610 62.300 0.132 0.000 0.928 87 V CB 1.202 33.117 31.823 0.152 0.000 1.004 87 V HN 0.698 nan 8.190 nan 0.000 0.444 88 I N 3.647 124.328 120.570 0.185 0.000 3.042 88 I HA 0.811 4.980 4.170 -0.001 0.000 0.310 88 I C -1.458 174.806 176.117 0.245 0.000 1.117 88 I CA -1.018 60.434 61.300 0.253 0.000 1.003 88 I CB 2.487 40.733 38.000 0.410 0.000 1.228 88 I HN 0.320 nan 8.210 nan 0.000 0.443 89 V N 4.617 124.695 119.914 0.273 0.000 2.380 89 V HA 0.391 4.510 4.120 -0.001 0.000 0.286 89 V C -0.059 176.239 176.094 0.339 0.000 1.015 89 V CA -0.279 62.176 62.300 0.258 0.000 0.834 89 V CB 1.334 33.280 31.823 0.204 0.000 1.009 89 V HN 0.513 nan 8.190 nan 0.000 0.428 90 I N 4.876 125.652 120.570 0.343 0.000 2.294 90 I HA 0.230 4.399 4.170 -0.001 0.000 0.295 90 I C 1.240 177.651 176.117 0.491 0.000 1.098 90 I CA -0.068 61.482 61.300 0.418 0.000 1.277 90 I CB 0.330 38.505 38.000 0.292 0.000 1.434 90 I HN 0.583 nan 8.210 nan 0.000 0.498 91 N N 4.413 123.365 118.700 0.420 0.000 2.250 91 N HA -0.079 4.661 4.740 -0.001 0.000 0.181 91 N C 0.458 176.158 175.510 0.317 0.000 1.017 91 N CA 0.967 54.224 53.050 0.345 0.000 0.866 91 N CB 0.114 38.752 38.487 0.252 0.000 0.985 91 N HN 0.606 nan 8.380 nan 0.000 0.429 92 N N 0.365 119.274 118.700 0.347 0.000 2.483 92 N HA 0.146 4.886 4.740 -0.001 0.000 0.267 92 N C -1.286 174.451 175.510 0.379 0.000 0.998 92 N CA -0.675 52.526 53.050 0.252 0.000 0.918 92 N CB 1.213 39.844 38.487 0.241 0.000 1.215 92 N HN 0.107 nan 8.380 nan 0.000 0.500 93 W N 1.683 123.120 121.300 0.228 0.000 3.042 93 W HA 0.638 5.297 4.660 -0.001 0.000 0.342 93 W C -1.485 175.081 176.519 0.078 0.000 1.240 93 W CA -1.024 56.371 57.345 0.083 0.000 1.166 93 W CB 0.621 30.088 29.460 0.013 0.000 1.469 93 W HN 0.397 nan 8.180 nan 0.000 0.579 94 S N 0.524 116.313 115.700 0.148 0.000 2.579 94 S HA 0.820 5.289 4.470 -0.001 0.000 0.272 94 S C -1.517 172.742 174.600 -0.568 0.000 1.141 94 S CA -0.997 57.001 58.200 -0.336 0.000 0.843 94 S CB 2.296 65.418 63.200 -0.130 0.000 1.122 94 S HN 0.520 nan 8.310 nan 0.000 0.468 95 L N 1.473 121.873 121.223 -1.372 0.000 2.365 95 L HA 0.752 5.091 4.340 -0.001 0.000 0.273 95 L C -0.396 176.114 176.870 -0.600 0.000 1.000 95 L CA -0.536 53.801 54.840 -0.838 0.000 0.819 95 L CB 1.872 43.510 42.059 -0.703 0.000 1.284 95 L HN 1.003 nan 8.230 nan 0.000 0.418 96 E N 2.460 122.399 120.200 -0.435 0.000 2.390 96 E HA 0.548 4.898 4.350 -0.001 0.000 0.277 96 E C -1.753 174.628 176.600 -0.364 0.000 0.939 96 E CA -1.022 55.189 56.400 -0.314 0.000 0.769 96 E CB 2.475 32.044 29.700 -0.218 0.000 1.251 96 E HN 0.167 nan 8.360 nan 0.000 0.450 97 L N 1.646 122.654 121.223 -0.358 0.000 2.334 97 L HA 0.505 4.845 4.340 -0.001 0.000 0.277 97 L C -0.340 176.407 176.870 -0.205 0.000 1.075 97 L CA -0.121 54.439 54.840 -0.466 0.000 0.804 97 L CB 0.857 42.374 42.059 -0.903 0.000 1.174 97 L HN 0.532 nan 8.230 nan 0.000 0.438 98 R N 3.206 123.587 120.500 -0.198 0.000 2.698 98 R HA 0.464 4.803 4.340 -0.001 0.000 0.275 98 R C -1.021 175.243 176.300 -0.060 0.000 1.001 98 R CA -0.887 55.157 56.100 -0.093 0.000 0.896 98 R CB 1.955 32.147 30.300 -0.180 0.000 1.218 98 R HN 0.550 nan 8.270 nan 0.000 0.462 99 R N 1.184 121.677 120.500 -0.012 0.000 2.221 99 R HA 0.446 4.785 4.340 -0.001 0.000 0.327 99 R C 0.293 176.572 176.300 -0.035 0.000 1.033 99 R CA -0.520 55.572 56.100 -0.013 0.000 0.887 99 R CB 1.134 31.437 30.300 0.005 0.000 1.057 99 R HN 0.477 nan 8.270 nan 0.000 0.455 100 V N -0.602 119.289 119.914 -0.038 0.000 3.156 100 V HA 0.479 4.598 4.120 -0.001 0.000 0.310 100 V C -0.785 175.298 176.094 -0.019 0.000 1.234 100 V CA -1.241 61.035 62.300 -0.041 0.000 1.065 100 V CB 2.318 34.095 31.823 -0.077 0.000 1.088 100 V HN 0.594 nan 8.190 nan 0.000 0.451 101 N N 0.851 119.544 118.700 -0.013 0.000 2.645 101 N HA 0.312 5.051 4.740 -0.001 0.000 0.233 101 N C 0.847 176.360 175.510 0.005 0.000 1.058 101 N CA 0.411 53.464 53.050 0.005 0.000 0.942 101 N CB 0.819 39.315 38.487 0.014 0.000 1.210 101 N HN 0.725 nan 8.380 nan 0.000 0.512 102 S N 1.711 117.415 115.700 0.006 0.000 2.462 102 S HA -0.142 4.328 4.470 -0.001 0.000 0.243 102 S C 1.672 176.305 174.600 0.055 0.000 1.003 102 S CA 1.157 59.371 58.200 0.022 0.000 0.970 102 S CB -0.017 63.205 63.200 0.037 0.000 0.762 102 S HN 0.727 nan 8.310 nan 0.000 0.510 103 A N 0.826 123.675 122.820 0.048 0.000 2.119 103 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 103 A C 1.861 179.484 177.584 0.066 0.000 1.153 103 A CA 0.832 52.904 52.037 0.059 0.000 0.692 103 A CB -0.072 18.955 19.000 0.046 0.000 0.799 103 A HN 0.549 nan 8.150 nan 0.000 0.458 104 E N -1.179 119.056 120.200 0.059 0.000 2.399 104 E HA 0.159 4.508 4.350 -0.001 0.000 0.205 104 E C -0.654 175.997 176.600 0.085 0.000 0.906 104 E CA -0.002 56.440 56.400 0.070 0.000 0.998 104 E CB 0.741 30.472 29.700 0.051 0.000 1.002 104 E HN 0.246 nan 8.360 nan 0.000 0.501 105 V N 3.457 123.394 119.914 0.039 0.000 2.318 105 V HA 0.061 4.180 4.120 -0.001 0.000 0.271 105 V C 0.329 176.399 176.094 -0.040 0.000 1.030 105 V CA -0.268 62.011 62.300 -0.036 0.000 0.844 105 V CB 0.185 31.944 31.823 -0.107 0.000 1.015 105 V HN 0.276 nan 8.190 nan 0.000 0.460 106 F N 2.448 122.368 119.950 -0.050 0.000 2.661 106 F HA 0.050 4.577 4.527 -0.001 0.000 0.298 106 F C 1.563 177.339 175.800 -0.039 0.000 1.137 106 F CA 0.505 58.492 58.000 -0.023 0.000 1.454 106 F CB -0.597 38.394 39.000 -0.015 0.000 1.103 106 F HN 0.449 nan 8.300 nan 0.000 0.577 107 T N -0.678 113.467 114.554 -0.682 0.000 3.256 107 T HA 0.523 4.873 4.350 -0.001 0.000 0.237 107 T C 0.068 174.135 174.700 -1.055 0.000 0.908 107 T CA 0.161 61.873 62.100 -0.647 0.000 0.966 107 T CB -0.974 67.513 68.868 -0.634 0.000 1.134 107 T HN 0.466 nan 8.240 nan 0.000 0.573 108 S N -0.195 115.039 115.700 -0.777 0.000 2.727 108 S HA 0.722 5.191 4.470 -0.001 0.000 0.278 108 S C -1.999 172.628 174.600 0.045 0.000 1.186 108 S CA -1.020 56.713 58.200 -0.778 0.000 0.836 108 S CB 1.711 64.685 63.200 -0.377 0.000 1.186 108 S HN 0.421 nan 8.310 nan 0.000 0.499 109 Y N 0.082 120.414 120.300 0.054 0.000 2.474 109 Y HA 0.565 5.114 4.550 -0.001 0.000 0.326 109 Y C -0.062 175.873 175.900 0.059 0.000 1.160 109 Y CA 0.205 58.369 58.100 0.107 0.000 1.056 109 Y CB 1.418 39.977 38.460 0.165 0.000 1.330 109 Y HN 2.150 nan 8.280 nan 0.000 0.447 110 A N 4.006 126.519 122.820 -0.511 0.000 2.822 110 A HA -0.289 4.031 4.320 -0.001 0.000 0.287 110 A C 0.660 178.190 177.584 -0.090 0.000 1.479 110 A CA 1.403 53.205 52.037 -0.392 0.000 0.779 110 A CB -2.352 16.355 19.000 -0.487 0.000 1.022 110 A HN 1.468 nan 8.150 nan 0.000 0.532 111 N N -2.989 115.684 118.700 -0.044 0.000 2.741 111 N HA -0.184 4.555 4.740 -0.001 0.000 0.251 111 N C -0.330 175.180 175.510 -0.001 0.000 1.112 111 N CA 1.918 54.968 53.050 0.000 0.000 0.750 111 N CB -1.305 37.206 38.487 0.041 0.000 1.119 111 N HN 0.921 nan 8.380 nan 0.000 0.561 112 L N -0.324 120.902 121.223 0.005 0.000 2.388 112 L HA 0.571 4.910 4.340 -0.001 0.000 0.264 112 L C -0.012 176.893 176.870 0.059 0.000 0.998 112 L CA -0.614 54.238 54.840 0.020 0.000 0.817 112 L CB 2.531 44.633 42.059 0.071 0.000 1.338 112 L HN 0.094 nan 8.230 nan 0.000 0.414 113 E N 1.875 122.074 120.200 -0.002 0.000 2.308 113 E HA 0.655 5.004 4.350 -0.001 0.000 0.275 113 E C -1.646 174.934 176.600 -0.034 0.000 0.890 113 E CA -0.758 55.618 56.400 -0.040 0.000 0.754 113 E CB 2.201 31.751 29.700 -0.249 0.000 1.207 113 E HN 0.636 nan 8.360 nan 0.000 0.426 114 A N 5.070 128.033 122.820 0.239 0.000 2.280 114 A HA 0.474 4.794 4.320 -0.001 0.000 0.320 114 A C -0.344 177.150 177.584 -0.149 0.000 1.366 114 A CA -0.561 51.407 52.037 -0.115 0.000 0.938 114 A CB 0.332 19.254 19.000 -0.130 0.000 1.157 114 A HN 0.599 nan 8.150 nan 0.000 0.536 115 R N 1.444 121.756 120.500 -0.314 0.000 2.349 115 R HA 0.360 4.700 4.340 -0.001 0.000 0.299 115 R C -0.851 175.269 176.300 -0.301 0.000 1.027 115 R CA -0.754 55.171 56.100 -0.292 0.000 0.958 115 R CB 1.426 31.387 30.300 -0.566 0.000 1.047 115 R HN 0.604 nan 8.270 nan 0.000 0.468 116 L N 5.271 126.415 121.223 -0.132 0.000 2.288 116 L HA 0.268 4.608 4.340 -0.001 0.000 0.283 116 L C -0.714 176.052 176.870 -0.172 0.000 1.072 116 L CA -0.179 54.547 54.840 -0.189 0.000 0.862 116 L CB 0.416 42.362 42.059 -0.189 0.000 1.245 116 L HN 0.446 nan 8.230 nan 0.000 0.432 117 I N 6.141 126.582 120.570 -0.215 0.000 2.363 117 I HA 0.141 4.310 4.170 -0.001 0.000 0.292 117 I C 0.108 176.021 176.117 -0.340 0.000 1.075 117 I CA -0.134 61.001 61.300 -0.275 0.000 1.333 117 I CB 0.783 38.597 38.000 -0.308 0.000 1.415 117 I HN 0.203 nan 8.210 nan 0.000 0.502 118 V N 7.483 127.188 119.914 -0.348 0.000 2.407 118 V HA 0.220 4.339 4.120 -0.001 0.000 0.278 118 V C 1.078 177.089 176.094 -0.138 0.000 1.037 118 V CA -0.412 61.769 62.300 -0.199 0.000 0.900 118 V CB 1.149 32.807 31.823 -0.274 0.000 0.983 118 V HN 0.644 nan 8.190 nan 0.000 0.459 119 H N 1.874 121.080 119.070 0.227 0.000 2.681 119 H HA 0.299 4.854 4.556 -0.001 0.000 0.268 119 H C 0.750 176.250 175.328 0.286 0.000 0.967 119 H CA 0.672 56.848 56.048 0.214 0.000 1.233 119 H CB 1.354 31.205 29.762 0.148 0.000 1.445 119 H HN 0.595 nan 8.280 nan 0.000 0.494 120 S N 0.244 116.228 115.700 0.472 0.000 2.584 120 S HA 0.444 4.913 4.470 -0.001 0.000 0.280 120 S C -1.687 173.253 174.600 0.567 0.000 1.162 120 S CA -0.811 57.669 58.200 0.467 0.000 0.951 120 S CB 0.123 63.516 63.200 0.321 0.000 1.108 120 S HN 0.238 nan 8.310 nan 0.000 0.464 121 F N 2.507 122.625 119.950 0.279 0.000 2.581 121 F HA 0.706 5.233 4.527 -0.001 0.000 0.311 121 F C -0.877 175.081 175.800 0.263 0.000 1.113 121 F CA -0.945 57.211 58.000 0.259 0.000 0.935 121 F CB 1.446 40.592 39.000 0.243 0.000 1.232 121 F HN 0.519 nan 8.300 nan 0.000 0.445 122 K N 4.950 125.442 120.400 0.152 0.000 2.206 122 K HA 0.487 4.806 4.320 -0.001 0.000 0.264 122 K C -2.973 173.586 176.600 -0.068 0.000 0.967 122 K CA -2.097 54.150 56.287 -0.067 0.000 0.844 122 K CB 2.085 34.649 32.500 0.106 0.000 1.099 122 K HN 0.461 nan 8.250 nan 0.000 0.441 123 P HA 0.197 nan 4.420 nan 0.000 0.288 123 P C -1.303 175.954 177.300 -0.071 0.000 1.363 123 P CA -0.630 62.407 63.100 -0.105 0.000 0.837 123 P CB 0.364 31.997 31.700 -0.112 0.000 0.981 124 N N 3.586 122.307 118.700 0.034 0.000 2.971 124 N HA 0.116 4.855 4.740 -0.001 0.000 0.294 124 N C 0.305 175.850 175.510 0.058 0.000 1.210 124 N CA 0.018 53.102 53.050 0.056 0.000 1.157 124 N CB -0.694 37.839 38.487 0.078 0.000 1.450 124 N HN 0.394 nan 8.380 nan 0.000 0.527 125 L N 0.981 122.231 121.223 0.045 0.000 2.615 125 L HA -0.151 4.189 4.340 -0.001 0.000 0.284 125 L C 1.287 178.190 176.870 0.055 0.000 1.237 125 L CA 0.502 55.374 54.840 0.053 0.000 0.905 125 L CB 0.126 42.215 42.059 0.051 0.000 1.149 125 L HN 0.637 nan 8.230 nan 0.000 0.499 126 Q N 1.222 121.056 119.800 0.057 0.000 2.487 126 Q HA -0.226 4.113 4.340 -0.001 0.000 0.279 126 Q C -0.023 176.006 176.000 0.049 0.000 1.228 126 Q CA 0.876 56.710 55.803 0.051 0.000 0.873 126 Q CB -0.469 28.295 28.738 0.042 0.000 1.260 126 Q HN 0.726 nan 8.270 nan 0.000 0.471 127 E N 0.857 121.092 120.200 0.059 0.000 2.081 127 E HA 0.321 4.671 4.350 -0.001 0.000 0.276 127 E C -0.625 176.005 176.600 0.050 0.000 0.950 127 E CA -0.714 55.718 56.400 0.052 0.000 0.776 127 E CB 0.730 30.466 29.700 0.059 0.000 1.094 127 E HN 0.091 nan 8.360 nan 0.000 0.402 128 R N 3.468 123.985 120.500 0.028 0.000 2.347 128 R HA 0.227 4.566 4.340 -0.001 0.000 0.304 128 R C -0.801 175.489 176.300 -0.016 0.000 1.072 128 R CA -0.313 55.790 56.100 0.006 0.000 0.980 128 R CB 0.294 30.590 30.300 -0.007 0.000 0.986 128 R HN 0.464 nan 8.270 nan 0.000 0.448 129 L N 3.492 124.684 121.223 -0.052 0.000 2.375 129 L HA 0.423 4.762 4.340 -0.001 0.000 0.268 129 L C -0.498 176.294 176.870 -0.131 0.000 1.058 129 L CA -0.399 54.389 54.840 -0.087 0.000 0.803 129 L CB 1.197 43.189 42.059 -0.112 0.000 1.212 129 L HN 0.674 nan 8.230 nan 0.000 0.451 130 N N 2.453 121.081 118.700 -0.120 0.000 2.441 130 N HA 0.198 4.938 4.740 -0.001 0.000 0.251 130 N C -2.424 172.982 175.510 -0.173 0.000 1.242 130 N CA -0.557 52.419 53.050 -0.124 0.000 0.898 130 N CB -0.257 38.167 38.487 -0.104 0.000 1.100 130 N HN 0.435 nan 8.380 nan 0.000 0.443 131 P HA 0.102 nan 4.420 nan 0.000 0.267 131 P C -0.442 176.748 177.300 -0.183 0.000 1.205 131 P CA -0.049 62.955 63.100 -0.161 0.000 0.765 131 P CB 0.591 32.225 31.700 -0.110 0.000 0.828 132 T N -0.132 114.290 114.554 -0.220 0.000 2.742 132 T HA 0.624 4.974 4.350 -0.001 0.000 0.282 132 T C -0.008 174.574 174.700 -0.196 0.000 1.025 132 T CA -1.261 60.682 62.100 -0.260 0.000 1.020 132 T CB 1.179 69.819 68.868 -0.379 0.000 1.317 132 T HN 0.439 nan 8.240 nan 0.000 0.538 133 R N -0.511 119.863 120.500 -0.211 0.000 2.726 133 R HA 0.347 4.686 4.340 -0.001 0.000 0.272 133 R C -0.730 175.528 176.300 -0.069 0.000 1.097 133 R CA -0.842 55.196 56.100 -0.102 0.000 1.198 133 R CB -0.006 30.241 30.300 -0.087 0.000 1.114 133 R HN 0.673 nan 8.270 nan 0.000 0.550 134 Y N 2.894 123.142 120.300 -0.086 0.000 2.569 134 Y HA 0.123 4.672 4.550 -0.001 0.000 0.332 134 Y C -1.801 174.085 175.900 -0.023 0.000 1.120 134 Y CA -1.815 56.259 58.100 -0.042 0.000 1.416 134 Y CB 0.535 38.985 38.460 -0.017 0.000 1.210 134 Y HN 0.539 nan 8.280 nan 0.000 0.528 135 P HA 0.058 nan 4.420 nan 0.000 0.267 135 P C -1.046 176.358 177.300 0.173 0.000 1.205 135 P CA 0.189 63.242 63.100 -0.079 0.000 0.765 135 P CB 1.107 32.800 31.700 -0.012 0.000 0.828 136 V N 0.003 120.024 119.914 0.177 0.000 2.919 136 V HA 0.499 4.618 4.120 -0.001 0.000 0.316 136 V C 0.293 176.289 176.094 -0.163 0.000 1.077 136 V CA -1.385 61.052 62.300 0.228 0.000 0.977 136 V CB 1.559 33.494 31.823 0.186 0.000 1.039 136 V HN 0.422 nan 8.190 nan 0.000 0.441 137 N N 1.605 120.055 118.700 -0.417 0.000 2.414 137 N HA -0.009 4.731 4.740 -0.001 0.000 0.268 137 N C 0.639 175.961 175.510 -0.312 0.000 1.286 137 N CA -0.003 52.550 53.050 -0.828 0.000 0.896 137 N CB 0.799 39.191 38.487 -0.158 0.000 1.093 137 N HN 0.907 nan 8.380 nan 0.000 0.480 138 L N 5.022 125.984 121.223 -0.435 0.000 2.127 138 L HA -0.033 4.307 4.340 -0.001 0.000 0.211 138 L C 1.070 177.649 176.870 -0.486 0.000 1.089 138 L CA 1.736 56.155 54.840 -0.701 0.000 0.757 138 L CB -0.573 40.855 42.059 -1.052 0.000 0.899 138 L HN 0.542 nan 8.230 nan 0.000 0.434 139 F N -0.531 119.336 119.950 -0.139 0.000 2.769 139 F HA 0.124 4.650 4.527 -0.001 0.000 0.304 139 F C 1.641 177.385 175.800 -0.093 0.000 1.158 139 F CA 0.123 58.148 58.000 0.043 0.000 1.398 139 F CB -0.183 38.871 39.000 0.090 0.000 1.094 139 F HN 0.016 nan 8.300 nan 0.000 0.553 140 R N -0.785 119.713 120.500 -0.003 0.000 2.509 140 R HA 0.108 4.447 4.340 -0.001 0.000 0.297 140 R C -0.273 175.993 176.300 -0.057 0.000 0.951 140 R CA -0.077 56.002 56.100 -0.035 0.000 1.103 140 R CB -0.315 30.014 30.300 0.047 0.000 1.283 140 R HN 0.182 nan 8.270 nan 0.000 0.534 141 D N 1.280 121.637 120.400 -0.073 0.000 2.414 141 D HA -0.056 4.583 4.640 -0.001 0.000 0.242 141 D C 1.076 177.330 176.300 -0.077 0.000 1.129 141 D CA 0.187 54.167 54.000 -0.033 0.000 0.885 141 D CB 0.907 41.611 40.800 -0.159 0.000 1.198 141 D HN -0.122 nan 8.370 nan 0.000 0.437 142 D N 2.673 123.052 120.400 -0.034 0.000 2.088 142 D HA -0.198 4.441 4.640 -0.001 0.000 0.191 142 D C 1.257 177.519 176.300 -0.062 0.000 0.992 142 D CA 1.359 55.327 54.000 -0.053 0.000 0.831 142 D CB 0.165 40.954 40.800 -0.018 0.000 0.973 142 D HN 0.635 nan 8.370 nan 0.000 0.447 143 E N -0.899 119.283 120.200 -0.029 0.000 2.085 143 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 143 E C 2.089 178.671 176.600 -0.029 0.000 0.994 143 E CA 0.745 57.131 56.400 -0.024 0.000 0.801 143 E CB -0.278 29.422 29.700 -0.001 0.000 0.743 143 E HN 0.284 nan 8.360 nan 0.000 0.453 144 F N 1.740 121.547 119.950 -0.240 0.000 2.186 144 F HA -0.087 4.439 4.527 -0.001 0.000 0.299 144 F C 1.988 177.602 175.800 -0.311 0.000 1.090 144 F CA 1.259 59.070 58.000 -0.316 0.000 1.307 144 F CB 0.063 38.773 39.000 -0.484 0.000 1.019 144 F HN -0.206 nan 8.300 nan 0.000 0.489 145 K N -0.664 119.532 120.400 -0.339 0.000 2.057 145 K HA -0.134 4.186 4.320 -0.001 0.000 0.207 145 K C 1.955 178.451 176.600 -0.174 0.000 1.049 145 K CA 1.868 57.893 56.287 -0.437 0.000 0.931 145 K CB -0.367 31.794 32.500 -0.565 0.000 0.714 145 K HN 0.220 nan 8.250 nan 0.000 0.440 146 T N 0.284 114.758 114.554 -0.133 0.000 2.777 146 T HA -0.105 4.244 4.350 -0.001 0.000 0.266 146 T C 1.843 176.505 174.700 -0.062 0.000 1.040 146 T CA 1.568 63.633 62.100 -0.058 0.000 1.141 146 T CB -0.286 68.551 68.868 -0.052 0.000 0.868 146 T HN 0.242 nan 8.240 nan 0.000 0.444 147 T N 1.979 116.450 114.554 -0.138 0.000 2.720 147 T HA 0.018 4.367 4.350 -0.001 0.000 0.268 147 T C 1.926 176.498 174.700 -0.213 0.000 1.037 147 T CA 0.895 62.926 62.100 -0.114 0.000 1.144 147 T CB -0.369 68.414 68.868 -0.143 0.000 0.864 147 T HN 0.316 nan 8.240 nan 0.000 0.444 148 I N 0.651 120.920 120.570 -0.503 0.000 2.353 148 I HA -0.152 4.017 4.170 -0.001 0.000 0.248 148 I C 2.753 178.836 176.117 -0.058 0.000 1.119 148 I CA 1.163 62.119 61.300 -0.574 0.000 1.417 148 I CB -0.284 37.282 38.000 -0.723 0.000 1.078 148 I HN 0.283 nan 8.210 nan 0.000 0.421 149 Q N -0.469 119.348 119.800 0.029 0.000 2.170 149 Q HA -0.274 4.066 4.340 -0.001 0.000 0.203 149 Q C 2.103 178.216 176.000 0.189 0.000 0.976 149 Q CA 1.479 57.349 55.803 0.112 0.000 0.858 149 Q CB -0.300 28.501 28.738 0.105 0.000 0.907 149 Q HN 0.643 nan 8.270 nan 0.000 0.433 150 H N -0.501 118.607 119.070 0.063 0.000 2.389 150 H HA -0.154 4.401 4.556 -0.001 0.000 0.299 150 H C 1.916 177.360 175.328 0.193 0.000 1.081 150 H CA 0.992 57.094 56.048 0.090 0.000 1.345 150 H CB 0.022 29.815 29.762 0.052 0.000 1.393 150 H HN 0.237 nan 8.280 nan 0.000 0.520 151 F N 1.974 121.921 119.950 -0.005 0.000 2.095 151 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 151 F C 2.565 178.457 175.800 0.153 0.000 1.104 151 F CA 1.596 59.611 58.000 0.024 0.000 1.232 151 F CB -0.199 38.874 39.000 0.122 0.000 0.987 151 F HN 0.020 nan 8.300 nan 0.000 0.475 152 R N -1.096 119.580 120.500 0.294 0.000 2.115 152 R HA -0.174 4.166 4.340 -0.001 0.000 0.230 152 R C 2.412 178.718 176.300 0.010 0.000 1.111 152 R CA 1.225 57.467 56.100 0.236 0.000 0.976 152 R CB -0.990 29.483 30.300 0.288 0.000 0.870 152 R HN 0.466 nan 8.270 nan 0.000 0.445 153 H N 0.778 119.830 119.070 -0.029 0.000 2.387 153 H HA -0.051 4.504 4.556 -0.001 0.000 0.299 153 H C 1.249 176.521 175.328 -0.094 0.000 1.090 153 H CA 1.764 57.777 56.048 -0.058 0.000 1.332 153 H CB 0.327 30.113 29.762 0.040 0.000 1.386 153 H HN 0.050 nan 8.280 nan 0.000 0.516 154 T N 0.661 115.198 114.554 -0.029 0.000 2.777 154 T HA -0.030 4.320 4.350 -0.001 0.000 0.266 154 T C 2.232 176.829 174.700 -0.172 0.000 1.040 154 T CA 1.183 63.219 62.100 -0.106 0.000 1.141 154 T CB -0.446 68.319 68.868 -0.173 0.000 0.868 154 T HN 0.485 nan 8.240 nan 0.000 0.444 155 A N 1.053 123.751 122.820 -0.203 0.000 1.930 155 A HA 0.065 4.384 4.320 -0.001 0.000 0.217 155 A C 2.222 179.735 177.584 -0.119 0.000 1.175 155 A CA 1.053 52.997 52.037 -0.154 0.000 0.627 155 A CB -0.715 18.182 19.000 -0.173 0.000 0.815 155 A HN 0.405 nan 8.150 nan 0.000 0.443 156 L N -0.500 120.516 121.223 -0.345 0.000 2.056 156 L HA -0.141 4.199 4.340 -0.001 0.000 0.207 156 L C 2.488 179.145 176.870 -0.356 0.000 1.078 156 L CA 2.436 56.907 54.840 -0.615 0.000 0.749 156 L CB -0.506 41.080 42.059 -0.788 0.000 0.901 156 L HN 0.546 nan 8.230 nan 0.000 0.433 157 Q N -1.047 118.547 119.800 -0.344 0.000 2.119 157 Q HA -0.150 4.190 4.340 -0.001 0.000 0.201 157 Q C 2.165 178.077 176.000 -0.147 0.000 0.972 157 Q CA 1.527 57.169 55.803 -0.269 0.000 0.847 157 Q CB -0.170 28.378 28.738 -0.318 0.000 0.903 157 Q HN 0.658 nan 8.270 nan 0.000 0.433 158 A N 0.304 123.055 122.820 -0.115 0.000 1.930 158 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 158 A C 2.171 179.729 177.584 -0.044 0.000 1.175 158 A CA 1.519 53.517 52.037 -0.065 0.000 0.627 158 A CB -0.770 18.198 19.000 -0.054 0.000 0.815 158 A HN 0.502 nan 8.150 nan 0.000 0.443 159 A N 0.000 122.806 122.820 -0.024 0.000 1.872 159 A HA 0.005 4.324 4.320 -0.001 0.000 0.214 159 A C 2.091 179.672 177.584 -0.005 0.000 1.187 159 A CA 1.349 53.398 52.037 0.019 0.000 0.614 159 A CB -0.557 18.540 19.000 0.161 0.000 0.826 159 A HN 0.465 nan 8.150 nan 0.000 0.442 160 I N 0.217 120.762 120.570 -0.043 0.000 2.286 160 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 160 I C 1.634 177.724 176.117 -0.045 0.000 1.115 160 I CA 1.053 62.321 61.300 -0.054 0.000 1.392 160 I CB -0.426 37.516 38.000 -0.098 0.000 1.065 160 I HN 0.292 nan 8.210 nan 0.000 0.418 161 N N 0.797 119.466 118.700 -0.050 0.000 2.550 161 N HA -0.138 4.602 4.740 -0.001 0.000 0.186 161 N C 1.646 177.139 175.510 -0.028 0.000 1.110 161 N CA 0.867 53.894 53.050 -0.038 0.000 0.912 161 N CB 0.074 38.537 38.487 -0.039 0.000 0.968 161 N HN 0.464 nan 8.380 nan 0.000 0.448 162 K N -0.354 120.030 120.400 -0.026 0.000 2.350 162 K HA 0.118 4.437 4.320 -0.001 0.000 0.196 162 K C 1.257 177.846 176.600 -0.019 0.000 1.084 162 K CA 0.552 56.827 56.287 -0.021 0.000 0.967 162 K CB 0.388 32.874 32.500 -0.022 0.000 0.950 162 K HN -0.117 nan 8.250 nan 0.000 0.512 163 T N 0.592 115.136 114.554 -0.017 0.000 2.939 163 T HA 0.088 4.437 4.350 -0.001 0.000 0.254 163 T C 0.457 175.149 174.700 -0.015 0.000 1.041 163 T CA 0.285 62.377 62.100 -0.014 0.000 1.142 163 T CB 0.324 69.188 68.868 -0.007 0.000 0.874 163 T HN -0.122 nan 8.240 nan 0.000 0.452 164 V N 3.919 123.822 119.914 -0.018 0.000 2.498 164 V HA 0.443 4.562 4.120 -0.001 0.000 0.279 164 V C 0.004 176.088 176.094 -0.017 0.000 1.048 164 V CA -0.370 61.920 62.300 -0.018 0.000 0.967 164 V CB 0.487 32.297 31.823 -0.023 0.000 0.988 164 V HN 0.506 nan 8.190 nan 0.000 0.473 165 K N 2.657 123.048 120.400 -0.014 0.000 2.617 165 K HA 0.695 5.014 4.320 -0.001 0.000 0.293 165 K C 0.449 177.043 176.600 -0.011 0.000 1.034 165 K CA -0.385 55.895 56.287 -0.012 0.000 0.884 165 K CB 1.515 34.008 32.500 -0.012 0.000 1.541 165 K HN 0.947 nan 8.250 nan 0.000 0.409 166 G N 0.284 109.078 108.800 -0.009 0.000 2.184 166 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.264 166 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.264 166 G C -0.294 174.601 174.900 -0.008 0.000 0.975 166 G CA 0.484 45.579 45.100 -0.008 0.000 0.642 166 G HN 0.863 nan 8.290 nan 0.000 0.536 167 D N -0.543 119.852 120.400 -0.009 0.000 2.735 167 D HA -0.184 4.455 4.640 -0.001 0.000 0.235 167 D C 0.380 176.675 176.300 -0.008 0.000 1.175 167 D CA 1.389 55.384 54.000 -0.008 0.000 0.683 167 D CB -1.179 39.616 40.800 -0.007 0.000 1.008 167 D HN 0.654 nan 8.370 nan 0.000 0.416 168 N N 0.941 119.636 118.700 -0.008 0.000 2.971 168 N HA 0.086 4.825 4.740 -0.001 0.000 0.294 168 N C -0.089 175.416 175.510 -0.007 0.000 1.210 168 N CA -0.007 53.039 53.050 -0.007 0.000 1.157 168 N CB -0.120 38.363 38.487 -0.008 0.000 1.450 168 N HN 0.335 nan 8.380 nan 0.000 0.527 169 L N 1.236 122.455 121.223 -0.007 0.000 2.380 169 L HA 0.215 4.555 4.340 -0.001 0.000 0.273 169 L C 0.498 177.365 176.870 -0.005 0.000 1.138 169 L CA -0.912 53.924 54.840 -0.006 0.000 0.832 169 L CB 0.796 42.851 42.059 -0.006 0.000 1.124 169 L HN -0.017 nan 8.230 nan 0.000 0.454 170 V N 2.635 122.546 119.914 -0.005 0.000 2.509 170 V HA -0.133 3.987 4.120 -0.001 0.000 0.297 170 V C 0.770 176.861 176.094 -0.004 0.000 1.014 170 V CA 0.187 62.484 62.300 -0.004 0.000 1.127 170 V CB 0.255 32.075 31.823 -0.004 0.000 0.925 170 V HN 0.749 nan 8.190 nan 0.000 0.480 171 D N 3.990 124.388 120.400 -0.004 0.000 2.520 171 D HA -0.071 4.568 4.640 -0.001 0.000 0.243 171 D C 1.229 177.527 176.300 -0.003 0.000 1.160 171 D CA 0.152 54.150 54.000 -0.003 0.000 0.877 171 D CB 0.743 41.541 40.800 -0.003 0.000 1.150 171 D HN 0.613 nan 8.370 nan 0.000 0.494 172 I N 3.499 124.068 120.570 -0.003 0.000 2.300 172 I HA -0.373 3.797 4.170 -0.001 0.000 0.252 172 I C 2.184 178.299 176.117 -0.002 0.000 1.119 172 I CA 1.708 63.007 61.300 -0.002 0.000 1.384 172 I CB 0.049 38.048 38.000 -0.002 0.000 1.062 172 I HN 0.453 nan 8.210 nan 0.000 0.426 173 S N 0.262 115.961 115.700 -0.002 0.000 2.399 173 S HA -0.224 4.245 4.470 -0.001 0.000 0.231 173 S C 1.952 176.551 174.600 -0.002 0.000 1.022 173 S CA 1.052 59.251 58.200 -0.002 0.000 0.983 173 S CB -0.496 62.703 63.200 -0.002 0.000 0.803 173 S HN 0.504 nan 8.310 nan 0.000 0.480 174 K N 0.917 121.316 120.400 -0.002 0.000 2.097 174 K HA -0.038 4.281 4.320 -0.001 0.000 0.206 174 K C 2.143 178.742 176.600 -0.002 0.000 1.049 174 K CA 1.628 57.914 56.287 -0.002 0.000 0.933 174 K CB -0.464 32.034 32.500 -0.002 0.000 0.717 174 K HN 0.574 nan 8.250 nan 0.000 0.442 175 V N -2.539 117.374 119.914 -0.002 0.000 3.506 175 V HA 0.268 4.387 4.120 -0.001 0.000 0.263 175 V C 0.647 176.740 176.094 -0.002 0.000 1.203 175 V CA -0.043 62.256 62.300 -0.002 0.000 1.133 175 V CB -0.122 31.700 31.823 -0.002 0.000 0.802 175 V HN 0.075 nan 8.190 nan 0.000 0.459 176 A N 0.572 123.391 122.820 -0.002 0.000 2.312 176 A HA 0.604 4.924 4.320 -0.001 0.000 0.326 176 A C 0.442 178.025 177.584 -0.001 0.000 1.172 176 A CA 0.323 52.359 52.037 -0.001 0.000 0.821 176 A CB 0.472 19.471 19.000 -0.001 0.000 1.166 176 A HN 0.522 nan 8.150 nan 0.000 0.493 177 D N 0.545 120.945 120.400 -0.001 0.000 2.705 177 D HA -0.170 4.470 4.640 -0.001 0.000 0.240 177 D C 0.521 176.820 176.300 -0.001 0.000 1.137 177 D CA 1.144 55.143 54.000 -0.001 0.000 0.677 177 D CB -1.040 39.759 40.800 -0.001 0.000 1.049 177 D HN 0.940 nan 8.370 nan 0.000 0.427 178 A N -0.118 122.701 122.820 -0.001 0.000 2.577 178 A HA 0.635 4.954 4.320 -0.001 0.000 0.280 178 A C 2.008 179.591 177.584 -0.001 0.000 1.331 178 A CA 0.867 52.904 52.037 -0.001 0.000 0.935 178 A CB 0.084 19.083 19.000 -0.001 0.000 1.082 178 A HN 0.515 nan 8.150 nan 0.000 0.525 179 A N -0.018 122.802 122.820 -0.001 0.000 1.858 179 A HA 0.141 4.461 4.320 -0.001 0.000 0.216 179 A C 1.902 179.485 177.584 -0.000 0.000 1.190 179 A CA 1.691 53.727 52.037 -0.001 0.000 0.617 179 A CB -0.717 18.283 19.000 -0.000 0.000 0.827 179 A HN 0.935 nan 8.150 nan 0.000 0.443 180 G N -0.468 108.332 108.800 -0.001 0.000 3.702 180 G HA2 0.415 4.374 3.960 -0.001 0.000 0.288 180 G HA3 0.415 4.374 3.960 -0.001 0.000 0.288 180 G C 0.037 174.937 174.900 -0.001 0.000 1.193 180 G CA -0.343 44.757 45.100 -0.000 0.000 0.952 180 G HN 0.403 nan 8.290 nan 0.000 0.544 181 K N 0.529 120.929 120.400 -0.001 0.000 2.376 181 K HA 0.506 4.825 4.320 -0.001 0.000 0.257 181 K C -0.850 175.750 176.600 -0.001 0.000 0.939 181 K CA -0.835 55.452 56.287 -0.001 0.000 0.809 181 K CB 2.235 34.734 32.500 -0.001 0.000 1.121 181 K HN -0.004 nan 8.250 nan 0.000 0.425 182 K N 0.952 121.352 120.400 -0.001 0.000 2.316 182 K HA 0.640 4.960 4.320 -0.001 0.000 0.251 182 K C -0.937 175.663 176.600 -0.001 0.000 0.934 182 K CA -0.539 55.748 56.287 -0.000 0.000 0.802 182 K CB 1.968 34.468 32.500 -0.000 0.000 1.171 182 K HN 0.718 nan 8.250 nan 0.000 0.426 183 G N 2.228 111.028 108.800 -0.000 0.000 2.672 183 G HA2 0.457 4.417 3.960 -0.001 0.000 0.292 183 G HA3 0.457 4.417 3.960 -0.001 0.000 0.292 183 G C -1.438 173.462 174.900 -0.000 0.000 1.375 183 G CA -0.869 44.231 45.100 -0.001 0.000 0.890 183 G HN 0.455 nan 8.290 nan 0.000 0.476 184 K N 0.713 121.112 120.400 -0.000 0.000 2.211 184 K HA 0.325 4.645 4.320 -0.001 0.000 0.275 184 K C 1.525 178.125 176.600 -0.000 0.000 1.024 184 K CA -0.674 55.613 56.287 -0.000 0.000 0.887 184 K CB 2.408 34.908 32.500 0.000 0.000 1.084 184 K HN 0.366 nan 8.250 nan 0.000 0.463 185 V N -0.376 119.538 119.914 -0.000 0.000 2.688 185 V HA -0.242 3.877 4.120 -0.001 0.000 0.256 185 V C 1.573 177.667 176.094 -0.001 0.000 1.084 185 V CA 1.956 64.256 62.300 -0.001 0.000 1.103 185 V CB -0.625 31.198 31.823 -0.000 0.000 0.688 185 V HN 0.898 nan 8.190 nan 0.000 0.480 186 D N 1.747 122.147 120.400 -0.000 0.000 2.378 186 D HA -0.072 4.567 4.640 -0.001 0.000 0.222 186 D C 1.797 178.096 176.300 -0.001 0.000 0.980 186 D CA 1.287 55.287 54.000 -0.000 0.000 0.907 186 D CB 0.107 40.907 40.800 0.001 0.000 0.899 186 D HN 0.608 nan 8.370 nan 0.000 0.527 187 A N 0.618 123.437 122.820 -0.002 0.000 2.168 187 A HA 0.190 4.509 4.320 -0.001 0.000 0.215 187 A C 2.213 179.794 177.584 -0.004 0.000 1.152 187 A CA 1.027 53.063 52.037 -0.002 0.000 0.716 187 A CB -0.630 18.369 19.000 -0.002 0.000 0.794 187 A HN 0.373 nan 8.150 nan 0.000 0.465 188 G N -0.734 108.063 108.800 -0.004 0.000 3.189 188 G HA2 0.362 4.322 3.960 -0.001 0.000 0.225 188 G HA3 0.362 4.322 3.960 -0.001 0.000 0.225 188 G C 0.342 175.238 174.900 -0.006 0.000 1.159 188 G CA -0.259 44.838 45.100 -0.005 0.000 0.763 188 G HN 0.411 nan 8.290 nan 0.000 0.549 189 I N 1.730 122.297 120.570 -0.005 0.000 2.352 189 I HA 0.248 4.417 4.170 -0.001 0.000 0.290 189 I C -0.534 175.579 176.117 -0.006 0.000 1.036 189 I CA -0.402 60.895 61.300 -0.005 0.000 1.336 189 I CB 1.671 39.670 38.000 -0.002 0.000 1.407 189 I HN -0.276 nan 8.210 nan 0.000 0.497 190 V N 6.806 126.714 119.914 -0.009 0.000 2.540 190 V HA 0.294 4.413 4.120 -0.001 0.000 0.302 190 V C 0.162 176.251 176.094 -0.007 0.000 1.035 190 V CA -1.118 61.177 62.300 -0.009 0.000 0.873 190 V CB 1.852 33.667 31.823 -0.014 0.000 0.992 190 V HN 0.552 nan 8.190 nan 0.000 0.428 191 K N 2.779 123.178 120.400 -0.001 0.000 2.412 191 K HA 0.278 4.597 4.320 -0.001 0.000 0.281 191 K C 1.090 177.696 176.600 0.010 0.000 1.027 191 K CA 0.356 56.647 56.287 0.008 0.000 0.989 191 K CB 1.307 33.812 32.500 0.008 0.000 0.935 191 K HN 0.822 nan 8.250 nan 0.000 0.475 192 A N 2.273 125.110 122.820 0.029 0.000 1.970 192 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 192 A C 0.860 178.492 177.584 0.080 0.000 1.170 192 A CA 1.505 53.563 52.037 0.035 0.000 0.645 192 A CB 0.018 19.033 19.000 0.026 0.000 0.816 192 A HN 0.783 nan 8.150 nan 0.000 0.447 193 S N -3.893 111.859 115.700 0.087 0.000 2.727 193 S HA 0.598 5.067 4.470 -0.001 0.000 0.278 193 S C 0.152 174.750 174.600 -0.005 0.000 1.186 193 S CA 0.016 58.241 58.200 0.041 0.000 0.836 193 S CB 0.936 64.156 63.200 0.034 0.000 1.186 193 S HN 1.085 nan 8.310 nan 0.000 0.499 194 A N 0.894 123.692 122.820 -0.037 0.000 2.359 194 A HA 0.555 4.874 4.320 -0.001 0.000 0.240 194 A C 0.702 178.250 177.584 -0.059 0.000 1.306 194 A CA -0.310 51.702 52.037 -0.041 0.000 0.898 194 A CB -1.221 17.753 19.000 -0.042 0.000 0.956 194 A HN 0.699 nan 8.150 nan 0.000 0.497 195 S N 0.250 115.905 115.700 -0.076 0.000 2.558 195 S HA 0.041 4.510 4.470 -0.001 0.000 0.287 195 S C 1.248 175.817 174.600 -0.052 0.000 1.321 195 S CA 0.102 58.246 58.200 -0.093 0.000 1.048 195 S CB 0.797 63.927 63.200 -0.117 0.000 0.844 195 S HN 0.609 nan 8.310 nan 0.000 0.512 196 K N 1.461 121.831 120.400 -0.051 0.000 2.031 196 K HA 0.031 4.350 4.320 -0.001 0.000 0.205 196 K C 1.401 177.990 176.600 -0.018 0.000 1.049 196 K CA 0.916 57.184 56.287 -0.032 0.000 0.939 196 K CB -0.275 32.206 32.500 -0.032 0.000 0.717 196 K HN 0.667 nan 8.250 nan 0.000 0.438 197 G N 0.473 109.264 108.800 -0.015 0.000 2.531 197 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.281 197 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.281 197 G C -0.509 174.397 174.900 0.010 0.000 1.382 197 G CA -0.262 44.838 45.100 -0.001 0.000 1.045 197 G HN 0.121 nan 8.290 nan 0.000 0.533 198 D N -1.566 118.846 120.400 0.020 0.000 2.328 198 D HA 0.067 4.706 4.640 -0.001 0.000 0.226 198 D C 0.449 176.779 176.300 0.050 0.000 1.066 198 D CA 0.055 54.073 54.000 0.030 0.000 0.861 198 D CB 0.177 40.992 40.800 0.025 0.000 0.912 198 D HN 0.336 nan 8.370 nan 0.000 0.521 199 E N 0.090 120.324 120.200 0.056 0.000 2.187 199 E HA 0.151 4.500 4.350 -0.001 0.000 0.268 199 E C -0.968 175.700 176.600 0.114 0.000 0.896 199 E CA -0.904 55.552 56.400 0.094 0.000 0.766 199 E CB 0.757 30.507 29.700 0.084 0.000 1.142 199 E HN -0.004 nan 8.360 nan 0.000 0.408 200 F N 3.868 123.828 119.950 0.017 0.000 2.578 200 F HA 0.037 4.564 4.527 -0.001 0.000 0.376 200 F C 0.565 176.391 175.800 0.042 0.000 1.085 200 F CA 0.962 58.946 58.000 -0.025 0.000 1.260 200 F CB 0.728 39.682 39.000 -0.076 0.000 1.095 200 F HN 0.448 nan 8.300 nan 0.000 0.573 201 S N 1.729 116.963 115.700 -0.777 0.000 2.904 201 S HA 0.049 4.518 4.470 -0.001 0.000 0.260 201 S C -0.080 174.168 174.600 -0.587 0.000 1.000 201 S CA -0.454 57.530 58.200 -0.361 0.000 1.274 201 S CB -0.422 62.729 63.200 -0.082 0.000 1.196 201 S HN 0.654 nan 8.310 nan 0.000 0.678 202 D N 1.996 121.624 120.400 -1.287 0.000 2.662 202 D HA 0.259 4.898 4.640 -0.001 0.000 0.228 202 D C -0.972 174.937 176.300 -0.651 0.000 1.093 202 D CA -0.012 53.513 54.000 -0.791 0.000 1.075 202 D CB -0.767 39.649 40.800 -0.640 0.000 1.122 202 D HN 0.275 nan 8.370 nan 0.000 0.475 203 F N -0.166 119.618 119.950 -0.276 0.000 2.399 203 F HA 0.139 4.665 4.527 -0.001 0.000 0.328 203 F C 2.076 177.779 175.800 -0.161 0.000 1.084 203 F CA -0.684 57.249 58.000 -0.112 0.000 1.053 203 F CB 1.644 40.646 39.000 0.003 0.000 1.209 203 F HN 0.022 nan 8.300 nan 0.000 0.502 204 S N 1.823 117.612 115.700 0.149 0.000 2.456 204 S HA 0.037 4.507 4.470 -0.001 0.000 0.224 204 S C 0.498 175.145 174.600 0.078 0.000 1.035 204 S CA -0.282 57.957 58.200 0.066 0.000 0.940 204 S CB -0.749 62.496 63.200 0.076 0.000 0.799 204 S HN 0.430 nan 8.310 nan 0.000 0.508 205 F N 3.750 123.800 119.950 0.166 0.000 2.553 205 F HA 0.445 4.972 4.527 -0.001 0.000 0.356 205 F C 0.090 175.939 175.800 0.081 0.000 1.142 205 F CA -1.242 56.841 58.000 0.138 0.000 1.322 205 F CB 0.326 39.454 39.000 0.215 0.000 1.126 205 F HN 0.118 nan 8.300 nan 0.000 0.599 206 K N 2.964 123.395 120.400 0.051 0.000 2.267 206 K HA 0.217 4.536 4.320 -0.001 0.000 0.282 206 K C -0.470 176.145 176.600 0.026 0.000 1.078 206 K CA -0.524 55.712 56.287 -0.085 0.000 0.903 206 K CB 1.188 33.681 32.500 -0.012 0.000 1.111 206 K HN 0.854 nan 8.250 nan 0.000 0.475 207 E N 3.224 123.340 120.200 -0.141 0.000 2.729 207 E HA -0.047 4.303 4.350 -0.001 0.000 0.246 207 E C 0.056 176.684 176.600 0.047 0.000 0.984 207 E CA -0.100 56.342 56.400 0.071 0.000 0.951 207 E CB 0.248 29.922 29.700 -0.045 0.000 0.914 207 E HN 0.782 nan 8.360 nan 0.000 0.509 208 G N 4.317 113.152 108.800 0.059 0.000 2.554 208 G HA2 0.030 3.990 3.960 -0.001 0.000 0.238 208 G HA3 0.030 3.990 3.960 -0.001 0.000 0.238 208 G C -0.410 174.466 174.900 -0.040 0.000 1.259 208 G CA -0.428 44.666 45.100 -0.010 0.000 0.843 208 G HN 0.759 nan 8.290 nan 0.000 0.582 209 N N -0.700 117.978 118.700 -0.037 0.000 2.371 209 N HA 0.545 5.284 4.740 -0.001 0.000 0.291 209 N C -1.407 174.083 175.510 -0.032 0.000 1.053 209 N CA -0.708 52.318 53.050 -0.040 0.000 0.870 209 N CB 2.324 40.795 38.487 -0.026 0.000 1.503 209 N HN 0.491 nan 8.380 nan 0.000 0.485 210 T N 0.117 114.646 114.554 -0.042 0.000 3.435 210 T HA 0.564 4.913 4.350 -0.001 0.000 0.344 210 T C -1.252 173.438 174.700 -0.017 0.000 1.211 210 T CA -0.519 61.570 62.100 -0.018 0.000 1.104 210 T CB 0.592 69.452 68.868 -0.014 0.000 1.196 210 T HN 0.767 nan 8.240 nan 0.000 0.471 211 A N 3.734 126.560 122.820 0.010 0.000 2.522 211 A HA 0.565 4.885 4.320 -0.001 0.000 0.256 211 A C 0.682 178.288 177.584 0.036 0.000 1.086 211 A CA 0.296 52.345 52.037 0.021 0.000 0.763 211 A CB 0.024 19.042 19.000 0.031 0.000 1.024 211 A HN 0.865 nan 8.150 nan 0.000 0.502 212 T N 2.625 117.204 114.554 0.042 0.000 2.916 212 T HA 0.599 4.949 4.350 -0.001 0.000 0.292 212 T C -0.390 174.366 174.700 0.093 0.000 1.055 212 T CA -0.572 61.575 62.100 0.079 0.000 1.009 212 T CB 0.432 69.371 68.868 0.118 0.000 1.118 212 T HN 0.491 nan 8.240 nan 0.000 0.497 213 L N 3.328 124.613 121.223 0.103 0.000 2.334 213 L HA 0.515 4.854 4.340 -0.001 0.000 0.277 213 L C 0.536 177.460 176.870 0.091 0.000 1.075 213 L CA -0.852 54.043 54.840 0.092 0.000 0.804 213 L CB 1.014 43.127 42.059 0.089 0.000 1.174 213 L HN 0.528 nan 8.230 nan 0.000 0.438 214 K N 2.060 122.510 120.400 0.083 0.000 2.249 214 K HA 0.155 4.475 4.320 -0.001 0.000 0.280 214 K C 0.978 177.629 176.600 0.086 0.000 1.033 214 K CA -0.577 55.756 56.287 0.076 0.000 0.946 214 K CB 1.471 34.015 32.500 0.072 0.000 1.005 214 K HN 0.500 nan 8.250 nan 0.000 0.469 215 I N 2.931 123.545 120.570 0.073 0.000 2.530 215 I HA -0.253 3.916 4.170 -0.001 0.000 0.257 215 I C 1.787 178.030 176.117 0.210 0.000 1.179 215 I CA 1.431 62.805 61.300 0.123 0.000 1.440 215 I CB -0.843 37.213 38.000 0.094 0.000 1.087 215 I HN 0.767 nan 8.210 nan 0.000 0.440 216 A N 0.009 122.931 122.820 0.169 0.000 1.898 216 A HA -0.155 4.164 4.320 -0.001 0.000 0.214 216 A C 1.925 179.647 177.584 0.231 0.000 1.183 216 A CA 1.362 53.534 52.037 0.225 0.000 0.622 216 A CB -0.406 18.674 19.000 0.133 0.000 0.824 216 A HN 0.381 nan 8.150 nan 0.000 0.444 217 D N -0.099 120.395 120.400 0.157 0.000 2.144 217 D HA -0.133 4.507 4.640 -0.001 0.000 0.199 217 D C 1.758 178.137 176.300 0.132 0.000 0.984 217 D CA 1.242 55.320 54.000 0.129 0.000 0.834 217 D CB -0.287 40.571 40.800 0.095 0.000 0.955 217 D HN 0.525 nan 8.370 nan 0.000 0.465 218 I N -0.043 120.611 120.570 0.140 0.000 2.830 218 I HA -0.207 3.962 4.170 -0.001 0.000 0.263 218 I C 1.912 178.110 176.117 0.136 0.000 1.230 218 I CA 0.468 61.841 61.300 0.122 0.000 1.480 218 I CB 0.039 38.083 38.000 0.073 0.000 1.095 218 I HN -0.190 nan 8.210 nan 0.000 0.455 219 F N 0.559 120.512 119.950 0.005 0.000 2.128 219 F HA -0.118 4.408 4.527 -0.001 0.000 0.295 219 F C 2.115 177.875 175.800 -0.065 0.000 1.100 219 F CA 1.750 59.698 58.000 -0.086 0.000 1.260 219 F CB -0.410 38.497 39.000 -0.156 0.000 1.009 219 F HN -0.146 nan 8.300 nan 0.000 0.476 220 V N 0.331 120.273 119.914 0.047 0.000 2.427 220 V HA -0.289 3.831 4.120 -0.001 0.000 0.248 220 V C 2.301 178.348 176.094 -0.077 0.000 1.051 220 V CA 2.024 64.299 62.300 -0.041 0.000 1.048 220 V CB -0.944 30.914 31.823 0.059 0.000 0.666 220 V HN 0.418 nan 8.190 nan 0.000 0.456 221 Q N -0.177 119.612 119.800 -0.018 0.000 2.439 221 Q HA -0.185 4.154 4.340 -0.001 0.000 0.211 221 Q C 1.654 177.610 176.000 -0.073 0.000 0.978 221 Q CA 1.312 57.111 55.803 -0.006 0.000 0.897 221 Q CB 0.137 28.922 28.738 0.078 0.000 0.956 221 Q HN 0.750 nan 8.270 nan 0.000 0.483 222 E N -0.363 119.748 120.200 -0.148 0.000 2.539 222 E HA 0.066 4.415 4.350 -0.001 0.000 0.215 222 E C -0.626 175.808 176.600 -0.277 0.000 0.965 222 E CA 0.119 56.395 56.400 -0.205 0.000 1.019 222 E CB 0.799 30.390 29.700 -0.180 0.000 1.059 222 E HN 0.164 nan 8.360 nan 0.000 0.496 223 K N -0.047 120.146 120.400 -0.345 0.000 2.938 223 K HA 0.196 4.515 4.320 -0.001 0.000 0.222 223 K C 0.194 176.596 176.600 -0.330 0.000 1.423 223 K CA -0.406 55.660 56.287 -0.368 0.000 0.796 223 K CB -0.187 32.003 32.500 -0.517 0.000 1.293 223 K HN 0.061 nan 8.250 nan 0.000 0.501 224 G N 0.000 108.693 108.800 -0.178 0.000 5.446 224 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 224 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 224 G CA 0.000 45.044 45.100 -0.093 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925