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 1nge_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGT TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKKVGAER NVLIFSLGGG DATA SEQUENCE TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILS 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 4 G C 0.000 174.901 174.900 0.002 0.000 0.946 4 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 5 P HA 0.585 nan 4.420 nan 0.000 0.274 5 P C 0.083 177.389 177.300 0.011 0.000 1.237 5 P CA -0.223 62.883 63.100 0.009 0.000 0.793 5 P CB 1.086 32.790 31.700 0.007 0.000 0.977 6 A N 1.266 124.093 122.820 0.013 0.000 2.327 6 A HA 0.554 4.873 4.320 -0.001 0.000 0.283 6 A C 0.116 177.703 177.584 0.006 0.000 1.127 6 A CA -0.425 51.615 52.037 0.005 0.000 0.810 6 A CB 0.171 19.170 19.000 -0.003 0.000 1.066 6 A HN 0.458 nan 8.150 nan 0.000 0.492 7 V N -0.320 119.593 119.914 -0.002 0.000 2.994 7 V HA 0.961 5.081 4.120 -0.001 0.000 0.318 7 V C 0.323 176.407 176.094 -0.017 0.000 1.085 7 V CA -0.251 62.045 62.300 -0.007 0.000 0.998 7 V CB 1.549 33.367 31.823 -0.008 0.000 1.063 7 V HN 1.295 nan 8.190 nan 0.000 0.447 8 G N 1.578 110.364 108.800 -0.023 0.000 2.417 8 G HA2 0.723 4.682 3.960 -0.001 0.000 0.320 8 G HA3 0.723 4.682 3.960 -0.001 0.000 0.320 8 G C -1.052 173.833 174.900 -0.025 0.000 1.204 8 G CA -0.664 44.420 45.100 -0.027 0.000 0.923 8 G HN 0.770 nan 8.290 nan 0.000 0.466 9 I N 1.894 122.450 120.570 -0.024 0.000 2.466 9 I HA 0.215 4.385 4.170 -0.001 0.000 0.289 9 I C -1.185 174.918 176.117 -0.023 0.000 1.026 9 I CA -0.836 60.452 61.300 -0.020 0.000 1.078 9 I CB 2.444 40.434 38.000 -0.017 0.000 1.249 9 I HN 0.383 nan 8.210 nan 0.000 0.429 10 D N 7.057 127.448 120.400 -0.014 0.000 2.359 10 D HA 0.238 4.878 4.640 -0.001 0.000 0.230 10 D C -0.956 175.341 176.300 -0.005 0.000 1.118 10 D CA -0.359 53.631 54.000 -0.016 0.000 0.844 10 D CB 1.334 42.133 40.800 -0.001 0.000 1.059 10 D HN 0.234 nan 8.370 nan 0.000 0.493 11 L N 5.174 126.385 121.223 -0.020 0.000 2.353 11 L HA 0.589 4.929 4.340 -0.001 0.000 0.269 11 L C 0.382 177.251 176.870 -0.002 0.000 1.085 11 L CA -0.285 54.551 54.840 -0.005 0.000 0.938 11 L CB 0.522 42.575 42.059 -0.010 0.000 1.312 11 L HN 0.435 nan 8.230 nan 0.000 0.429 12 G N 1.820 110.639 108.800 0.032 0.000 2.547 12 G HA2 0.340 4.300 3.960 -0.001 0.000 0.291 12 G HA3 0.340 4.300 3.960 -0.001 0.000 0.291 12 G C 0.543 175.486 174.900 0.072 0.000 1.211 12 G CA 0.115 45.246 45.100 0.052 0.000 0.950 12 G HN 0.541 nan 8.290 nan 0.000 0.504 13 T N -0.431 114.178 114.554 0.092 0.000 2.821 13 T HA -0.102 4.248 4.350 -0.001 0.000 0.267 13 T C 2.501 177.275 174.700 0.124 0.000 1.046 13 T CA 2.132 64.302 62.100 0.117 0.000 1.139 13 T CB -0.196 68.753 68.868 0.135 0.000 0.871 13 T HN 0.706 nan 8.240 nan 0.000 0.454 14 T N -2.146 112.488 114.554 0.132 0.000 3.026 14 T HA 0.276 4.626 4.350 -0.001 0.000 0.245 14 T C 0.030 174.647 174.700 -0.140 0.000 1.004 14 T CA -0.270 61.875 62.100 0.075 0.000 1.069 14 T CB 0.039 69.004 68.868 0.161 0.000 1.005 14 T HN 0.273 nan 8.240 nan 0.000 0.472 15 Y N 0.881 121.231 120.300 0.082 0.000 2.512 15 Y HA 0.715 5.265 4.550 -0.001 0.000 0.348 15 Y C -0.217 175.704 175.900 0.035 0.000 0.990 15 Y CA -1.042 57.089 58.100 0.053 0.000 1.033 15 Y CB 2.624 41.103 38.460 0.032 0.000 1.259 15 Y HN 0.027 nan 8.280 nan 0.000 0.461 16 S N 0.992 116.798 115.700 0.177 0.000 2.607 16 S HA 0.728 5.198 4.470 -0.001 0.000 0.303 16 S C -1.401 173.250 174.600 0.085 0.000 1.086 16 S CA -0.650 57.607 58.200 0.095 0.000 0.995 16 S CB 1.883 65.112 63.200 0.049 0.000 1.084 16 S HN 0.742 nan 8.310 nan 0.000 0.507 17 C N 2.091 121.417 119.300 0.044 0.000 2.880 17 C HA 0.840 5.299 4.460 -0.001 0.000 0.320 17 C C -0.999 173.990 174.990 -0.001 0.000 1.176 17 C CA -0.305 58.727 59.018 0.022 0.000 1.390 17 C CB 0.747 28.501 27.740 0.023 0.000 1.846 17 C HN 0.753 nan 8.230 nan 0.000 0.478 18 V N 4.951 124.852 119.914 -0.021 0.000 2.709 18 V HA 0.981 5.100 4.120 -0.001 0.000 0.308 18 V C 0.051 176.105 176.094 -0.067 0.000 1.062 18 V CA 0.822 63.100 62.300 -0.036 0.000 0.901 18 V CB 1.767 33.570 31.823 -0.033 0.000 1.003 18 V HN 1.362 nan 8.190 nan 0.000 0.425 19 G N 3.396 112.156 108.800 -0.067 0.000 2.642 19 G HA2 0.705 4.664 3.960 -0.001 0.000 0.293 19 G HA3 0.705 4.664 3.960 -0.001 0.000 0.293 19 G C -1.818 173.034 174.900 -0.080 0.000 1.341 19 G CA -0.474 44.564 45.100 -0.102 0.000 0.916 19 G HN 1.231 nan 8.290 nan 0.000 0.474 20 V N 0.718 120.577 119.914 -0.091 0.000 2.760 20 V HA 0.737 4.857 4.120 -0.001 0.000 0.309 20 V C -1.646 174.438 176.094 -0.017 0.000 1.077 20 V CA -1.078 61.203 62.300 -0.031 0.000 0.910 20 V CB 1.759 33.576 31.823 -0.011 0.000 1.008 20 V HN 0.734 nan 8.190 nan 0.000 0.424 21 F N 5.833 125.708 119.950 -0.125 0.000 2.411 21 F HA 0.650 5.177 4.527 -0.001 0.000 0.355 21 F C 0.029 175.760 175.800 -0.116 0.000 1.117 21 F CA 0.303 58.224 58.000 -0.130 0.000 1.139 21 F CB 0.815 39.750 39.000 -0.109 0.000 1.120 21 F HN 0.563 nan 8.300 nan 0.000 0.493 22 Q N 5.113 124.552 119.800 -0.601 0.000 2.268 22 Q HA 0.202 4.542 4.340 -0.001 0.000 0.266 22 Q C -1.044 174.594 176.000 -0.602 0.000 1.006 22 Q CA -0.879 54.592 55.803 -0.554 0.000 0.824 22 Q CB 1.687 30.190 28.738 -0.392 0.000 1.306 22 Q HN 0.931 nan 8.270 nan 0.000 0.424 23 H N 0.932 119.781 119.070 -0.370 0.000 2.748 23 H HA -0.235 4.321 4.556 0.000 0.000 0.322 23 H C 0.949 176.057 175.328 -0.367 0.000 1.208 23 H CA 0.613 56.501 56.048 -0.267 0.000 1.151 23 H CB -1.175 28.489 29.762 -0.164 0.000 1.505 23 H HN 1.149 nan 8.280 nan 0.000 0.429 24 G N -0.010 108.483 108.800 -0.512 0.000 2.186 24 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.266 24 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.266 24 G C 0.149 174.822 174.900 -0.380 0.000 0.982 24 G CA 1.159 46.055 45.100 -0.341 0.000 0.670 24 G HN 0.611 nan 8.290 nan 0.000 0.533 25 K N -0.738 119.291 120.400 -0.617 0.000 2.375 25 K HA 0.675 4.994 4.320 -0.001 0.000 0.249 25 K C -0.504 175.850 176.600 -0.410 0.000 0.942 25 K CA -1.068 55.032 56.287 -0.312 0.000 0.806 25 K CB 3.063 35.469 32.500 -0.157 0.000 1.227 25 K HN 0.004 nan 8.250 nan 0.000 0.430 26 V N 2.040 121.778 119.914 -0.294 0.000 2.439 26 V HA 0.203 4.323 4.120 -0.001 0.000 0.282 26 V C -0.178 175.734 176.094 -0.303 0.000 1.039 26 V CA -0.538 61.535 62.300 -0.378 0.000 0.913 26 V CB 1.355 32.635 31.823 -0.904 0.000 0.983 26 V HN 0.635 nan 8.190 nan 0.000 0.460 27 E N 4.124 124.185 120.200 -0.232 0.000 2.129 27 E HA 0.404 4.754 4.350 -0.001 0.000 0.268 27 E C -0.886 175.575 176.600 -0.231 0.000 0.900 27 E CA -0.626 55.655 56.400 -0.199 0.000 0.755 27 E CB 1.724 31.324 29.700 -0.166 0.000 1.117 27 E HN 0.371 nan 8.360 nan 0.000 0.410 28 I N 5.344 125.800 120.570 -0.189 0.000 2.337 28 I HA 0.224 4.393 4.170 -0.001 0.000 0.291 28 I C 0.646 176.621 176.117 -0.236 0.000 1.046 28 I CA -0.498 60.707 61.300 -0.158 0.000 1.324 28 I CB 0.266 38.225 38.000 -0.069 0.000 1.409 28 I HN 0.362 nan 8.210 nan 0.000 0.494 29 I N 5.788 126.193 120.570 -0.275 0.000 2.416 29 I HA 0.292 4.462 4.170 -0.001 0.000 0.288 29 I C 0.866 176.873 176.117 -0.184 0.000 1.051 29 I CA -0.205 60.880 61.300 -0.358 0.000 1.375 29 I CB 1.023 38.804 38.000 -0.365 0.000 1.407 29 I HN 0.607 nan 8.210 nan 0.000 0.516 30 A N 5.616 128.344 122.820 -0.153 0.000 2.304 30 A HA 0.459 4.779 4.320 -0.001 0.000 0.271 30 A C 0.056 177.622 177.584 -0.030 0.000 1.091 30 A CA -0.613 51.385 52.037 -0.064 0.000 0.812 30 A CB 0.397 19.374 19.000 -0.038 0.000 1.056 30 A HN 0.842 nan 8.150 nan 0.000 0.489 31 N N -0.055 118.639 118.700 -0.010 0.000 2.514 31 N HA 0.170 4.910 4.740 -0.001 0.000 0.299 31 N C -0.035 175.481 175.510 0.010 0.000 1.292 31 N CA 0.228 53.279 53.050 0.003 0.000 0.963 31 N CB -0.333 38.156 38.487 0.004 0.000 1.124 31 N HN 0.537 nan 8.380 nan 0.000 0.580 32 D N -1.020 119.386 120.400 0.009 0.000 2.149 32 D HA -0.169 4.470 4.640 -0.001 0.000 0.198 32 D C 1.095 177.399 176.300 0.007 0.000 0.990 32 D CA 1.443 55.449 54.000 0.009 0.000 0.839 32 D CB -0.164 40.639 40.800 0.004 0.000 0.948 32 D HN 0.569 nan 8.370 nan 0.000 0.460 33 Q N -0.489 119.313 119.800 0.004 0.000 2.403 33 Q HA 0.179 4.519 4.340 -0.001 0.000 0.203 33 Q C 0.980 176.982 176.000 0.003 0.000 0.932 33 Q CA 0.361 56.165 55.803 0.002 0.000 0.945 33 Q CB 0.719 29.456 28.738 -0.001 0.000 1.045 33 Q HN 0.427 nan 8.270 nan 0.000 0.511 34 G N 1.556 110.359 108.800 0.005 0.000 2.143 34 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.249 34 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.249 34 G C -0.124 174.774 174.900 -0.004 0.000 0.981 34 G CA -0.126 44.976 45.100 0.002 0.000 0.665 34 G HN 0.268 nan 8.290 nan 0.000 0.528 35 N N -0.206 118.493 118.700 -0.001 0.000 2.529 35 N HA 0.397 5.136 4.740 -0.001 0.000 0.278 35 N C 1.267 176.772 175.510 -0.009 0.000 1.146 35 N CA -0.327 52.722 53.050 -0.003 0.000 0.980 35 N CB 0.829 39.326 38.487 0.017 0.000 1.124 35 N HN 0.303 nan 8.380 nan 0.000 0.458 36 R N -0.420 120.067 120.500 -0.021 0.000 2.299 36 R HA 0.031 4.371 4.340 -0.001 0.000 0.197 36 R C 0.249 176.540 176.300 -0.015 0.000 0.971 36 R CA 0.534 56.616 56.100 -0.030 0.000 1.030 36 R CB 0.138 30.416 30.300 -0.037 0.000 0.932 36 R HN 0.680 nan 8.270 nan 0.000 0.477 37 T N -2.664 111.895 114.554 0.009 0.000 2.916 37 T HA 0.384 4.734 4.350 -0.001 0.000 0.305 37 T C -0.367 174.431 174.700 0.164 0.000 1.119 37 T CA -0.861 61.279 62.100 0.066 0.000 1.008 37 T CB 2.372 71.254 68.868 0.022 0.000 1.129 37 T HN -0.016 nan 8.240 nan 0.000 0.480 38 T N 0.463 115.133 114.554 0.194 0.000 2.876 38 T HA 0.689 5.039 4.350 -0.001 0.000 0.289 38 T C -3.109 171.651 174.700 0.100 0.000 1.014 38 T CA -2.312 59.882 62.100 0.156 0.000 0.986 38 T CB 1.314 70.214 68.868 0.053 0.000 1.021 38 T HN 0.414 nan 8.240 nan 0.000 0.458 39 P HA 0.158 nan 4.420 nan 0.000 0.266 39 P C -0.127 177.137 177.300 -0.060 0.000 1.195 39 P CA -0.087 62.788 63.100 -0.376 0.000 0.768 39 P CB 0.358 31.774 31.700 -0.474 0.000 0.838 40 S N 1.923 117.634 115.700 0.018 0.000 3.324 40 S HA 0.173 4.643 4.470 -0.001 0.000 0.229 40 S C -0.386 174.275 174.600 0.101 0.000 1.417 40 S CA 0.089 58.321 58.200 0.053 0.000 1.211 40 S CB -1.171 62.046 63.200 0.029 0.000 1.157 40 S HN 0.314 nan 8.310 nan 0.000 0.491 41 Y N 0.312 120.540 120.300 -0.121 0.000 2.409 41 Y HA 0.599 5.148 4.550 -0.001 0.000 0.339 41 Y C 0.088 175.893 175.900 -0.157 0.000 1.033 41 Y CA -1.187 56.853 58.100 -0.099 0.000 1.094 41 Y CB 1.355 39.757 38.460 -0.096 0.000 1.210 41 Y HN -0.026 nan 8.280 nan 0.000 0.456 42 V N 2.330 122.172 119.914 -0.120 0.000 2.709 42 V HA 0.888 5.007 4.120 -0.001 0.000 0.308 42 V C -0.753 175.126 176.094 -0.358 0.000 1.062 42 V CA -1.000 61.116 62.300 -0.307 0.000 0.901 42 V CB 1.633 33.210 31.823 -0.410 0.000 1.003 42 V HN 0.850 nan 8.190 nan 0.000 0.425 43 A N 3.918 126.442 122.820 -0.492 0.000 2.414 43 A HA 0.960 5.279 4.320 -0.001 0.000 0.306 43 A C -1.479 175.747 177.584 -0.596 0.000 1.054 43 A CA -0.393 51.436 52.037 -0.348 0.000 0.724 43 A CB 1.281 20.225 19.000 -0.094 0.000 1.267 43 A HN 0.614 nan 8.150 nan 0.000 0.418 44 F N 1.202 121.153 119.950 0.002 0.000 2.467 44 F HA 0.646 5.172 4.527 -0.002 0.000 0.336 44 F C 0.984 176.884 175.800 0.167 0.000 1.123 44 F CA -0.042 57.998 58.000 0.067 0.000 0.964 44 F CB 2.671 41.707 39.000 0.060 0.000 1.136 44 F HN 0.745 nan 8.300 nan 0.000 0.447 45 T N -2.575 112.207 114.554 0.380 0.000 2.724 45 T HA 0.318 4.667 4.350 -0.001 0.000 0.274 45 T C 0.512 175.348 174.700 0.227 0.000 0.984 45 T CA -0.683 61.567 62.100 0.251 0.000 1.024 45 T CB 1.382 70.341 68.868 0.151 0.000 1.320 45 T HN 0.352 nan 8.240 nan 0.000 0.555 46 D N 0.849 121.316 120.400 0.112 0.000 2.178 46 D HA -0.013 4.627 4.640 -0.001 0.000 0.202 46 D C 2.049 178.342 176.300 -0.012 0.000 0.974 46 D CA 2.107 56.125 54.000 0.030 0.000 0.841 46 D CB -0.200 40.614 40.800 0.023 0.000 0.953 46 D HN 0.820 nan 8.370 nan 0.000 0.478 47 T N -2.563 112.019 114.554 0.046 0.000 2.971 47 T HA 0.139 4.488 4.350 -0.001 0.000 0.252 47 T C 0.717 175.485 174.700 0.114 0.000 1.022 47 T CA -0.271 61.853 62.100 0.040 0.000 0.980 47 T CB 0.879 69.768 68.868 0.036 0.000 1.044 47 T HN 0.312 nan 8.240 nan 0.000 0.501 48 E N 0.202 120.533 120.200 0.218 0.000 2.449 48 E HA 0.521 4.870 4.350 -0.001 0.000 0.278 48 E C -1.449 175.319 176.600 0.281 0.000 1.059 48 E CA -1.348 55.214 56.400 0.269 0.000 0.854 48 E CB 1.404 31.173 29.700 0.115 0.000 1.465 48 E HN 0.072 nan 8.360 nan 0.000 0.462 49 R N 1.140 121.680 120.500 0.066 0.000 2.360 49 R HA 0.388 4.727 4.340 -0.001 0.000 0.318 49 R C -1.423 174.746 176.300 -0.219 0.000 0.950 49 R CA -0.633 55.326 56.100 -0.235 0.000 0.837 49 R CB 0.729 30.848 30.300 -0.302 0.000 1.165 49 R HN 0.344 nan 8.270 nan 0.000 0.458 50 L N 5.944 127.003 121.223 -0.273 0.000 2.322 50 L HA 0.571 4.911 4.340 -0.001 0.000 0.279 50 L C -0.233 176.499 176.870 -0.230 0.000 1.036 50 L CA -0.644 54.086 54.840 -0.183 0.000 0.807 50 L CB 1.572 43.562 42.059 -0.115 0.000 1.226 50 L HN 0.631 nan 8.230 nan 0.000 0.433 51 I N 1.347 121.826 120.570 -0.152 0.000 2.619 51 I HA 0.662 4.831 4.170 -0.001 0.000 0.292 51 I C 0.592 176.664 176.117 -0.075 0.000 1.100 51 I CA -0.399 60.821 61.300 -0.134 0.000 1.043 51 I CB 1.939 39.855 38.000 -0.140 0.000 1.239 51 I HN 0.718 nan 8.210 nan 0.000 0.420 52 G N 4.662 113.434 108.800 -0.047 0.000 2.498 52 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.251 52 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.251 52 G C 0.398 175.259 174.900 -0.064 0.000 1.170 52 G CA 0.334 45.411 45.100 -0.039 0.000 0.944 52 G HN 0.578 nan 8.290 nan 0.000 0.567 53 D N 0.755 121.120 120.400 -0.058 0.000 2.123 53 D HA -0.053 4.587 4.640 -0.001 0.000 0.196 53 D C 2.840 179.097 176.300 -0.071 0.000 0.992 53 D CA 2.383 56.341 54.000 -0.070 0.000 0.833 53 D CB -0.714 40.066 40.800 -0.034 0.000 0.954 53 D HN 0.857 nan 8.370 nan 0.000 0.455 54 A N 1.111 123.901 122.820 -0.051 0.000 1.940 54 A HA -0.102 4.218 4.320 -0.001 0.000 0.219 54 A C 2.322 179.880 177.584 -0.043 0.000 1.176 54 A CA 2.300 54.312 52.037 -0.042 0.000 0.631 54 A CB -0.538 18.439 19.000 -0.038 0.000 0.814 54 A HN 0.268 nan 8.150 nan 0.000 0.446 55 A N -0.416 122.376 122.820 -0.047 0.000 1.854 55 A HA -0.099 4.220 4.320 -0.001 0.000 0.214 55 A C 2.130 179.716 177.584 0.003 0.000 1.192 55 A CA 1.807 53.839 52.037 -0.009 0.000 0.611 55 A CB -0.429 18.583 19.000 0.021 0.000 0.832 55 A HN 0.501 nan 8.150 nan 0.000 0.442 56 K N -0.251 120.064 120.400 -0.142 0.000 2.211 56 K HA -0.111 4.208 4.320 -0.001 0.000 0.203 56 K C 0.858 177.354 176.600 -0.173 0.000 1.050 56 K CA 1.223 57.296 56.287 -0.356 0.000 0.945 56 K CB -0.135 31.929 32.500 -0.726 0.000 0.732 56 K HN 0.367 nan 8.250 nan 0.000 0.451 57 N N 1.260 119.896 118.700 -0.106 0.000 2.571 57 N HA -0.114 4.626 4.740 -0.001 0.000 0.189 57 N C 0.443 175.941 175.510 -0.021 0.000 1.154 57 N CA 0.775 53.790 53.050 -0.058 0.000 0.907 57 N CB 0.452 38.912 38.487 -0.044 0.000 0.977 57 N HN 0.463 nan 8.380 nan 0.000 0.449 58 Q N -2.175 117.624 119.800 -0.002 0.000 2.064 58 Q HA 0.230 4.570 4.340 -0.001 0.000 0.213 58 Q C 1.024 177.062 176.000 0.064 0.000 0.779 58 Q CA -0.153 55.668 55.803 0.029 0.000 1.032 58 Q CB -0.433 28.323 28.738 0.030 0.000 1.203 58 Q HN -0.078 nan 8.270 nan 0.000 0.457 59 V N 0.844 120.804 119.914 0.076 0.000 2.392 59 V HA -0.218 3.901 4.120 -0.001 0.000 0.249 59 V C 1.995 178.168 176.094 0.131 0.000 1.059 59 V CA 2.462 64.848 62.300 0.144 0.000 1.051 59 V CB -0.525 31.405 31.823 0.179 0.000 0.658 59 V HN 0.584 nan 8.190 nan 0.000 0.455 60 A N -1.186 121.687 122.820 0.089 0.000 2.168 60 A HA -0.034 4.286 4.320 -0.001 0.000 0.215 60 A C 2.137 179.769 177.584 0.080 0.000 1.152 60 A CA 1.730 53.817 52.037 0.083 0.000 0.716 60 A CB -0.421 18.613 19.000 0.058 0.000 0.794 60 A HN 0.630 nan 8.150 nan 0.000 0.465 61 M N -1.757 117.890 119.600 0.078 0.000 2.414 61 M HA 0.171 4.650 4.480 -0.001 0.000 0.251 61 M C 0.135 176.487 176.300 0.087 0.000 1.116 61 M CA 0.475 55.818 55.300 0.072 0.000 1.056 61 M CB 0.594 33.228 32.600 0.057 0.000 1.388 61 M HN 0.327 nan 8.290 nan 0.000 0.487 62 N N 0.277 119.044 118.700 0.110 0.000 2.651 62 N HA 0.206 4.946 4.740 -0.001 0.000 0.277 62 N C -2.301 173.312 175.510 0.170 0.000 1.787 62 N CA -1.289 51.839 53.050 0.129 0.000 0.818 62 N CB 0.644 39.205 38.487 0.124 0.000 1.316 62 N HN 0.036 nan 8.380 nan 0.000 0.503 63 P HA -0.141 nan 4.420 nan 0.000 0.216 63 P C 1.033 178.489 177.300 0.260 0.000 1.150 63 P CA 1.540 64.779 63.100 0.232 0.000 0.837 63 P CB -0.011 31.805 31.700 0.194 0.000 0.786 64 T N -4.215 110.463 114.554 0.206 0.000 3.055 64 T HA 0.052 4.402 4.350 -0.001 0.000 0.265 64 T C 1.362 176.200 174.700 0.231 0.000 1.111 64 T CA 0.633 62.858 62.100 0.209 0.000 1.118 64 T CB -0.666 68.291 68.868 0.149 0.000 0.909 64 T HN 0.046 nan 8.240 nan 0.000 0.501 65 N N 0.890 119.723 118.700 0.222 0.000 2.204 65 N HA 0.129 4.869 4.740 -0.001 0.000 0.219 65 N C -0.613 175.043 175.510 0.243 0.000 1.151 65 N CA 0.032 53.227 53.050 0.241 0.000 0.867 65 N CB 1.144 39.778 38.487 0.244 0.000 1.043 65 N HN 0.319 nan 8.380 nan 0.000 0.516 66 T N 1.334 116.018 114.554 0.218 0.000 2.788 66 T HA 0.373 4.723 4.350 -0.001 0.000 0.296 66 T C 0.265 175.004 174.700 0.065 0.000 1.009 66 T CA -0.341 61.862 62.100 0.171 0.000 0.949 66 T CB 2.010 71.038 68.868 0.267 0.000 0.946 66 T HN -0.258 nan 8.240 nan 0.000 0.453 67 V N 5.660 125.439 119.914 -0.225 0.000 2.539 67 V HA 0.808 4.928 4.120 -0.001 0.000 0.292 67 V C -0.282 175.444 176.094 -0.614 0.000 1.045 67 V CA -0.635 61.199 62.300 -0.777 0.000 0.945 67 V CB 0.551 31.922 31.823 -0.753 0.000 0.993 67 V HN 0.881 nan 8.190 nan 0.000 0.464 68 F N -0.080 119.397 119.950 -0.787 0.000 2.779 68 F HA 0.674 5.201 4.527 -0.000 0.000 0.316 68 F C -0.120 175.444 175.800 -0.394 0.000 1.164 68 F CA -1.291 56.306 58.000 -0.671 0.000 0.924 68 F CB 0.953 39.326 39.000 -1.045 0.000 1.348 68 F HN 0.407 nan 8.300 nan 0.000 0.467 69 D N -0.305 120.125 120.400 0.050 0.000 3.012 69 D HA -0.190 4.450 4.640 -0.001 0.000 0.222 69 D C 1.303 177.550 176.300 -0.088 0.000 1.167 69 D CA 1.189 55.248 54.000 0.097 0.000 0.854 69 D CB -1.173 39.828 40.800 0.336 0.000 1.107 69 D HN 0.972 nan 8.370 nan 0.000 0.421 70 A N 0.072 122.785 122.820 -0.179 0.000 2.024 70 A HA -0.218 4.101 4.320 -0.001 0.000 0.220 70 A C 2.027 179.604 177.584 -0.013 0.000 1.164 70 A CA 1.975 53.914 52.037 -0.163 0.000 0.643 70 A CB -0.266 18.631 19.000 -0.172 0.000 0.806 70 A HN 0.332 nan 8.150 nan 0.000 0.451 71 K N -0.341 120.095 120.400 0.061 0.000 2.283 71 K HA -0.085 4.234 4.320 -0.001 0.000 0.202 71 K C 2.028 178.757 176.600 0.215 0.000 1.048 71 K CA 0.999 57.382 56.287 0.161 0.000 0.948 71 K CB -0.100 32.504 32.500 0.174 0.000 0.742 71 K HN 0.489 nan 8.250 nan 0.000 0.458 72 R N -0.234 120.388 120.500 0.203 0.000 2.193 72 R HA 0.000 4.340 4.340 -0.001 0.000 0.213 72 R C 1.729 178.155 176.300 0.211 0.000 1.055 72 R CA 0.417 56.672 56.100 0.260 0.000 0.995 72 R CB 0.101 30.650 30.300 0.415 0.000 0.893 72 R HN 0.134 nan 8.270 nan 0.000 0.459 73 L N 0.688 121.993 121.223 0.135 0.000 2.221 73 L HA 0.153 4.492 4.340 -0.001 0.000 0.202 73 L C 1.293 178.193 176.870 0.051 0.000 1.074 73 L CA 0.381 55.281 54.840 0.101 0.000 0.795 73 L CB -0.588 41.493 42.059 0.035 0.000 0.960 73 L HN 0.132 nan 8.230 nan 0.000 0.458 74 I N 0.959 121.548 120.570 0.033 0.000 2.996 74 I HA -0.085 4.085 4.170 -0.001 0.000 0.310 74 I C 1.432 177.507 176.117 -0.070 0.000 1.225 74 I CA 1.350 62.654 61.300 0.007 0.000 1.442 74 I CB 0.311 38.338 38.000 0.046 0.000 1.334 74 I HN 0.606 nan 8.210 nan 0.000 0.550 75 G N 5.770 114.539 108.800 -0.051 0.000 2.189 75 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.267 75 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.267 75 G C 0.438 175.296 174.900 -0.070 0.000 0.975 75 G CA 0.218 45.267 45.100 -0.086 0.000 0.644 75 G HN 0.648 nan 8.290 nan 0.000 0.537 76 R N -0.662 119.821 120.500 -0.028 0.000 2.782 76 R HA 0.738 5.077 4.340 -0.001 0.000 0.258 76 R C 0.492 176.819 176.300 0.046 0.000 1.055 76 R CA -0.895 55.204 56.100 -0.002 0.000 1.065 76 R CB 0.996 31.301 30.300 0.009 0.000 1.172 76 R HN 0.186 nan 8.270 nan 0.000 0.510 77 R N 0.239 120.770 120.500 0.052 0.000 2.643 77 R HA 0.166 4.506 4.340 -0.001 0.000 0.272 77 R C 0.720 177.097 176.300 0.128 0.000 0.995 77 R CA -0.423 55.736 56.100 0.099 0.000 1.032 77 R CB 0.707 31.055 30.300 0.079 0.000 1.126 77 R HN 0.518 nan 8.270 nan 0.000 0.505 78 F N 2.153 122.135 119.950 0.054 0.000 2.171 78 F HA -0.208 4.318 4.527 -0.001 0.000 0.300 78 F C 1.713 177.540 175.800 0.045 0.000 1.090 78 F CA 2.005 60.041 58.000 0.059 0.000 1.293 78 F CB 0.144 39.176 39.000 0.053 0.000 1.013 78 F HN 0.632 nan 8.300 nan 0.000 0.486 79 D N -1.019 119.483 120.400 0.169 0.000 2.371 79 D HA -0.166 4.474 4.640 -0.001 0.000 0.221 79 D C 0.307 176.600 176.300 -0.011 0.000 0.986 79 D CA 0.321 54.370 54.000 0.081 0.000 0.899 79 D CB -0.918 39.949 40.800 0.112 0.000 0.902 79 D HN 0.289 nan 8.370 nan 0.000 0.530 80 D N 1.028 121.414 120.400 -0.024 0.000 2.472 80 D HA 0.047 4.686 4.640 -0.001 0.000 0.248 80 D C 1.288 177.552 176.300 -0.060 0.000 1.174 80 D CA 0.144 54.127 54.000 -0.028 0.000 0.883 80 D CB 1.477 42.270 40.800 -0.012 0.000 1.149 80 D HN 0.083 nan 8.370 nan 0.000 0.488 81 A N 4.004 126.799 122.820 -0.041 0.000 1.948 81 A HA -0.196 4.124 4.320 -0.001 0.000 0.220 81 A C 2.337 179.887 177.584 -0.056 0.000 1.177 81 A CA 1.562 53.568 52.037 -0.051 0.000 0.636 81 A CB -0.466 18.515 19.000 -0.032 0.000 0.815 81 A HN 0.565 nan 8.150 nan 0.000 0.449 82 V N -0.496 119.402 119.914 -0.027 0.000 2.261 82 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 82 V C 2.554 178.633 176.094 -0.024 0.000 1.047 82 V CA 2.028 64.329 62.300 0.002 0.000 1.015 82 V CB -1.024 30.827 31.823 0.047 0.000 0.642 82 V HN 0.385 nan 8.190 nan 0.000 0.446 83 V N -0.332 119.562 119.914 -0.033 0.000 2.287 83 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 83 V C 2.658 178.643 176.094 -0.182 0.000 1.053 83 V CA 1.955 64.223 62.300 -0.053 0.000 1.027 83 V CB -0.777 30.983 31.823 -0.105 0.000 0.646 83 V HN 0.524 nan 8.190 nan 0.000 0.447 84 Q N -0.102 119.566 119.800 -0.220 0.000 2.135 84 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 84 Q C 2.506 178.374 176.000 -0.219 0.000 0.981 84 Q CA 2.070 57.732 55.803 -0.236 0.000 0.856 84 Q CB -0.615 28.016 28.738 -0.179 0.000 0.902 84 Q HN 0.665 nan 8.270 nan 0.000 0.425 85 S N 1.120 116.709 115.700 -0.186 0.000 2.371 85 S HA -0.095 4.374 4.470 -0.001 0.000 0.224 85 S C 1.429 175.865 174.600 -0.274 0.000 1.029 85 S CA 1.069 59.155 58.200 -0.191 0.000 0.978 85 S CB -0.088 63.035 63.200 -0.128 0.000 0.833 85 S HN 0.333 nan 8.310 nan 0.000 0.466 86 D N 2.397 122.601 120.400 -0.328 0.000 2.097 86 D HA -0.086 4.553 4.640 -0.001 0.000 0.197 86 D C 2.062 177.665 176.300 -1.162 0.000 0.984 86 D CA 1.139 54.758 54.000 -0.635 0.000 0.826 86 D CB -0.500 39.891 40.800 -0.681 0.000 0.973 86 D HN 0.514 nan 8.370 nan 0.000 0.460 87 M N -0.220 118.848 119.600 -0.886 0.000 2.337 87 M HA -0.088 4.392 4.480 -0.001 0.000 0.261 87 M C 1.350 177.387 176.300 -0.438 0.000 1.067 87 M CA 1.389 56.399 55.300 -0.483 0.000 1.074 87 M CB -0.346 32.233 32.600 -0.035 0.000 1.395 87 M HN -0.237 nan 8.290 nan 0.000 0.431 88 K N 0.220 120.278 120.400 -0.570 0.000 2.442 88 K HA -0.069 4.250 4.320 -0.001 0.000 0.198 88 K C 1.227 177.400 176.600 -0.710 0.000 1.042 88 K CA 0.977 56.903 56.287 -0.601 0.000 0.958 88 K CB -0.266 31.811 32.500 -0.705 0.000 0.766 88 K HN 0.693 nan 8.250 nan 0.000 0.474 89 H N -2.203 116.637 119.070 -0.383 0.000 2.885 89 H HA 0.061 4.616 4.556 -0.001 0.000 0.260 89 H C 0.298 175.519 175.328 -0.177 0.000 0.985 89 H CA -0.244 55.638 56.048 -0.276 0.000 1.210 89 H CB 0.258 29.842 29.762 -0.297 0.000 1.466 89 H HN 0.035 nan 8.280 nan 0.000 0.493 90 W N 4.053 125.230 121.300 -0.205 0.000 2.238 90 W HA 0.181 4.841 4.660 0.000 0.000 0.321 90 W C -1.435 174.786 176.519 -0.496 0.000 1.293 90 W CA -2.268 54.732 57.345 -0.576 0.000 1.204 90 W CB 0.240 28.898 29.460 -1.336 0.000 1.167 90 W HN 0.062 nan 8.180 nan 0.000 0.553 91 P HA -0.032 nan 4.420 nan 0.000 0.245 91 P C -0.136 177.188 177.300 0.040 0.000 1.206 91 P CA 0.529 63.651 63.100 0.037 0.000 0.781 91 P CB 0.089 31.915 31.700 0.210 0.000 0.994 92 F N -1.421 118.577 119.950 0.080 0.000 2.483 92 F HA 0.620 5.147 4.527 0.000 0.000 0.329 92 F C 0.424 176.253 175.800 0.048 0.000 1.064 92 F CA -2.180 55.835 58.000 0.024 0.000 0.986 92 F CB 0.226 39.179 39.000 -0.078 0.000 1.218 92 F HN -0.389 nan 8.300 nan 0.000 0.484 93 M N 2.133 121.892 119.600 0.265 0.000 2.235 93 M HA 0.475 4.954 4.480 -0.001 0.000 0.351 93 M C -1.118 175.333 176.300 0.252 0.000 1.178 93 M CA -0.577 54.836 55.300 0.187 0.000 1.143 93 M CB 1.533 34.205 32.600 0.119 0.000 1.530 93 M HN 0.503 nan 8.290 nan 0.000 0.461 94 V N 4.436 124.492 119.914 0.236 0.000 2.443 94 V HA 0.490 4.610 4.120 -0.001 0.000 0.293 94 V C -0.334 175.955 176.094 0.325 0.000 1.021 94 V CA -0.790 61.686 62.300 0.293 0.000 0.848 94 V CB 1.659 33.701 31.823 0.366 0.000 0.998 94 V HN 0.721 nan 8.190 nan 0.000 0.424 95 V N 1.718 121.751 119.914 0.199 0.000 3.019 95 V HA 0.733 4.853 4.120 -0.001 0.000 0.317 95 V C -0.320 175.638 176.094 -0.227 0.000 1.094 95 V CA -0.871 61.430 62.300 0.002 0.000 1.000 95 V CB 2.202 33.978 31.823 -0.078 0.000 1.060 95 V HN 0.706 nan 8.190 nan 0.000 0.443 96 N N 1.767 120.022 118.700 -0.740 0.000 2.438 96 N HA 0.308 5.047 4.740 -0.001 0.000 0.282 96 N C -1.274 174.028 175.510 -0.347 0.000 1.037 96 N CA -0.122 52.404 53.050 -0.873 0.000 0.942 96 N CB 1.390 39.067 38.487 -1.351 0.000 1.136 96 N HN 0.977 nan 8.380 nan 0.000 0.481 97 D N 3.020 123.323 120.400 -0.162 0.000 2.378 97 D HA 0.304 4.944 4.640 -0.001 0.000 0.265 97 D C -0.421 175.880 176.300 0.002 0.000 1.229 97 D CA -0.297 53.659 54.000 -0.073 0.000 0.914 97 D CB 0.277 41.045 40.800 -0.052 0.000 1.140 97 D HN 0.711 nan 8.370 nan 0.000 0.516 98 A N 2.414 125.215 122.820 -0.031 0.000 2.822 98 A HA -0.085 4.235 4.320 -0.001 0.000 0.287 98 A C 1.454 179.053 177.584 0.025 0.000 1.479 98 A CA 1.750 53.786 52.037 -0.001 0.000 0.779 98 A CB -1.933 17.078 19.000 0.018 0.000 1.022 98 A HN 1.389 nan 8.150 nan 0.000 0.532 99 G N -2.379 106.436 108.800 0.025 0.000 2.234 99 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.235 99 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.235 99 G C 0.174 175.164 174.900 0.150 0.000 0.997 99 G CA 0.487 45.639 45.100 0.086 0.000 0.623 99 G HN 1.156 nan 8.290 nan 0.000 0.514 100 R N 1.607 122.196 120.500 0.149 0.000 2.368 100 R HA 0.435 4.775 4.340 -0.001 0.000 0.302 100 R C -2.527 173.930 176.300 0.261 0.000 1.002 100 R CA -1.637 54.593 56.100 0.217 0.000 0.929 100 R CB 1.835 32.295 30.300 0.266 0.000 1.073 100 R HN 0.215 nan 8.270 nan 0.000 0.464 101 P HA 0.186 nan 4.420 nan 0.000 0.279 101 P C -1.066 176.360 177.300 0.211 0.000 1.239 101 P CA -0.233 63.090 63.100 0.371 0.000 0.789 101 P CB 1.147 33.047 31.700 0.334 0.000 0.933 102 K N 1.301 121.772 120.400 0.119 0.000 2.468 102 K HA 0.433 4.752 4.320 -0.001 0.000 0.252 102 K C -0.961 175.645 176.600 0.010 0.000 0.932 102 K CA -1.084 55.179 56.287 -0.040 0.000 0.794 102 K CB 2.506 34.852 32.500 -0.255 0.000 1.241 102 K HN 0.145 nan 8.250 nan 0.000 0.428 103 V N 2.615 122.522 119.914 -0.011 0.000 2.498 103 V HA 0.155 4.274 4.120 -0.001 0.000 0.279 103 V C -0.044 176.040 176.094 -0.016 0.000 1.048 103 V CA -0.370 61.937 62.300 0.011 0.000 0.967 103 V CB 1.211 32.963 31.823 -0.118 0.000 0.988 103 V HN 0.690 nan 8.190 nan 0.000 0.473 104 Q N 3.962 123.772 119.800 0.018 0.000 2.333 104 Q HA 0.666 5.006 4.340 -0.001 0.000 0.265 104 Q C -0.994 175.003 176.000 -0.005 0.000 0.989 104 Q CA -0.457 55.324 55.803 -0.037 0.000 0.842 104 Q CB 1.859 30.579 28.738 -0.031 0.000 1.262 104 Q HN 0.778 nan 8.270 nan 0.000 0.451 105 V N 0.242 120.116 119.914 -0.067 0.000 3.102 105 V HA 0.605 4.725 4.120 -0.001 0.000 0.312 105 V C -0.957 175.120 176.094 -0.029 0.000 1.135 105 V CA -1.037 61.245 62.300 -0.030 0.000 1.022 105 V CB 1.977 33.748 31.823 -0.088 0.000 1.056 105 V HN 0.841 nan 8.190 nan 0.000 0.436 106 E N 1.298 121.535 120.200 0.061 0.000 2.081 106 E HA 0.366 4.716 4.350 -0.001 0.000 0.276 106 E C -2.150 174.569 176.600 0.198 0.000 0.950 106 E CA -0.627 55.824 56.400 0.085 0.000 0.776 106 E CB 1.268 31.016 29.700 0.080 0.000 1.094 106 E HN 0.763 nan 8.360 nan 0.000 0.402 107 Y N 4.418 124.730 120.300 0.020 0.000 2.328 107 Y HA 0.229 4.779 4.550 -0.001 0.000 0.336 107 Y C -0.421 175.522 175.900 0.071 0.000 0.960 107 Y CA -1.320 56.840 58.100 0.100 0.000 1.134 107 Y CB 0.764 39.285 38.460 0.102 0.000 1.166 107 Y HN 0.618 nan 8.280 nan 0.000 0.464 108 K N 4.922 125.186 120.400 -0.227 0.000 3.257 108 K HA -0.230 4.090 4.320 -0.001 0.000 0.270 108 K C 0.960 177.480 176.600 -0.134 0.000 0.984 108 K CA 0.905 57.020 56.287 -0.286 0.000 0.739 108 K CB -1.583 30.582 32.500 -0.557 0.000 1.351 108 K HN 1.313 nan 8.250 nan 0.000 0.463 109 G N -0.626 108.147 108.800 -0.045 0.000 2.228 109 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.270 109 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.270 109 G C -0.004 174.882 174.900 -0.024 0.000 0.976 109 G CA 0.840 45.926 45.100 -0.024 0.000 0.636 109 G HN 0.417 nan 8.290 nan 0.000 0.542 110 E N 0.652 120.832 120.200 -0.032 0.000 2.202 110 E HA 0.535 4.885 4.350 -0.001 0.000 0.272 110 E C -0.136 176.455 176.600 -0.016 0.000 0.951 110 E CA -0.221 56.162 56.400 -0.028 0.000 0.813 110 E CB 1.199 30.874 29.700 -0.041 0.000 1.151 110 E HN 0.110 nan 8.360 nan 0.000 0.398 111 T N 3.624 118.157 114.554 -0.036 0.000 2.761 111 T HA 0.347 4.696 4.350 -0.001 0.000 0.296 111 T C -0.053 174.580 174.700 -0.112 0.000 0.934 111 T CA -0.147 61.918 62.100 -0.057 0.000 1.091 111 T CB 0.493 69.328 68.868 -0.056 0.000 0.896 111 T HN 0.140 nan 8.240 nan 0.000 0.515 112 K N 1.756 122.054 120.400 -0.169 0.000 2.469 112 K HA 0.630 4.950 4.320 -0.001 0.000 0.254 112 K C -0.629 175.690 176.600 -0.468 0.000 0.939 112 K CA -0.889 55.194 56.287 -0.339 0.000 0.812 112 K CB 2.076 34.348 32.500 -0.380 0.000 1.301 112 K HN 0.656 nan 8.250 nan 0.000 0.433 113 S N 1.119 116.452 115.700 -0.613 0.000 2.536 113 S HA 0.756 5.226 4.470 -0.001 0.000 0.298 113 S C -0.964 173.139 174.600 -0.827 0.000 1.083 113 S CA -0.751 57.125 58.200 -0.540 0.000 0.995 113 S CB 0.692 63.674 63.200 -0.363 0.000 1.058 113 S HN 0.376 nan 8.310 nan 0.000 0.488 114 F N 0.392 120.164 119.950 -0.297 0.000 2.576 114 F HA 0.521 5.046 4.527 -0.002 0.000 0.313 114 F C -0.698 174.952 175.800 -0.250 0.000 1.078 114 F CA -1.005 56.842 58.000 -0.255 0.000 0.921 114 F CB 1.274 40.164 39.000 -0.183 0.000 1.232 114 F HN 0.572 nan 8.300 nan 0.000 0.459 115 Y N 3.358 123.741 120.300 0.138 0.000 2.304 115 Y HA 0.204 4.755 4.550 0.002 0.000 0.327 115 Y C -1.257 174.674 175.900 0.052 0.000 1.209 115 Y CA -1.789 56.352 58.100 0.068 0.000 1.299 115 Y CB 0.375 38.863 38.460 0.046 0.000 1.249 115 Y HN 0.327 nan 8.280 nan 0.000 0.519 116 P HA -0.252 nan 4.420 nan 0.000 0.217 116 P C 0.777 178.110 177.300 0.054 0.000 1.148 116 P CA 1.985 65.124 63.100 0.063 0.000 0.828 116 P CB 0.265 31.997 31.700 0.052 0.000 0.783 117 E N 0.820 121.076 120.200 0.092 0.000 2.274 117 E HA -0.166 4.184 4.350 -0.001 0.000 0.194 117 E C 1.631 178.264 176.600 0.057 0.000 0.996 117 E CA 0.937 57.371 56.400 0.057 0.000 0.840 117 E CB -0.688 29.034 29.700 0.037 0.000 0.772 117 E HN 0.386 nan 8.360 nan 0.000 0.491 118 E N 1.011 121.275 120.200 0.106 0.000 2.072 118 E HA -0.068 4.282 4.350 -0.001 0.000 0.190 118 E C 2.353 178.937 176.600 -0.026 0.000 0.982 118 E CA 1.052 57.506 56.400 0.090 0.000 0.803 118 E CB 0.073 29.913 29.700 0.233 0.000 0.755 118 E HN 0.080 nan 8.360 nan 0.000 0.453 119 V N 1.254 121.129 119.914 -0.066 0.000 2.261 119 V HA -0.253 3.867 4.120 -0.001 0.000 0.246 119 V C 2.272 178.296 176.094 -0.118 0.000 1.047 119 V CA 1.954 64.158 62.300 -0.160 0.000 1.015 119 V CB -0.475 31.237 31.823 -0.185 0.000 0.642 119 V HN 0.191 nan 8.190 nan 0.000 0.446 120 S N 0.745 116.404 115.700 -0.068 0.000 2.399 120 S HA -0.180 4.290 4.470 -0.001 0.000 0.231 120 S C 2.192 176.770 174.600 -0.037 0.000 1.022 120 S CA 1.556 59.730 58.200 -0.045 0.000 0.983 120 S CB -0.378 62.816 63.200 -0.010 0.000 0.803 120 S HN 0.835 nan 8.310 nan 0.000 0.480 121 S N 1.584 117.266 115.700 -0.030 0.000 2.423 121 S HA -0.018 4.452 4.470 -0.001 0.000 0.231 121 S C 1.789 176.363 174.600 -0.043 0.000 1.014 121 S CA 0.833 59.019 58.200 -0.023 0.000 0.965 121 S CB -0.481 62.716 63.200 -0.004 0.000 0.785 121 S HN 0.420 nan 8.310 nan 0.000 0.495 122 M N 0.972 120.526 119.600 -0.077 0.000 2.099 122 M HA -0.016 4.464 4.480 -0.001 0.000 0.262 122 M C 2.252 178.499 176.300 -0.089 0.000 1.067 122 M CA 1.292 56.530 55.300 -0.105 0.000 1.124 122 M CB -0.581 31.913 32.600 -0.176 0.000 1.353 122 M HN 0.230 nan 8.290 nan 0.000 0.410 123 V N 0.313 120.178 119.914 -0.082 0.000 2.427 123 V HA -0.232 3.888 4.120 -0.001 0.000 0.248 123 V C 2.305 178.376 176.094 -0.037 0.000 1.051 123 V CA 1.252 63.518 62.300 -0.058 0.000 1.048 123 V CB -0.617 31.179 31.823 -0.046 0.000 0.666 123 V HN 0.337 nan 8.190 nan 0.000 0.456 124 L N 0.026 121.230 121.223 -0.032 0.000 2.083 124 L HA -0.142 4.198 4.340 -0.001 0.000 0.209 124 L C 2.581 179.439 176.870 -0.020 0.000 1.083 124 L CA 2.193 57.020 54.840 -0.020 0.000 0.752 124 L CB -1.365 40.685 42.059 -0.015 0.000 0.899 124 L HN 0.337 nan 8.230 nan 0.000 0.433 125 T N -1.254 113.284 114.554 -0.027 0.000 2.746 125 T HA -0.209 4.140 4.350 -0.001 0.000 0.267 125 T C 1.957 176.643 174.700 -0.022 0.000 1.039 125 T CA 1.425 63.512 62.100 -0.023 0.000 1.142 125 T CB -0.048 68.803 68.868 -0.029 0.000 0.866 125 T HN 0.057 nan 8.240 nan 0.000 0.444 126 K N 1.035 121.416 120.400 -0.031 0.000 2.057 126 K HA 0.016 4.335 4.320 -0.001 0.000 0.207 126 K C 2.103 178.694 176.600 -0.015 0.000 1.049 126 K CA 1.278 57.549 56.287 -0.026 0.000 0.931 126 K CB -0.361 32.118 32.500 -0.036 0.000 0.714 126 K HN 0.154 nan 8.250 nan 0.000 0.440 127 M N 0.792 120.384 119.600 -0.013 0.000 2.132 127 M HA -0.095 4.384 4.480 -0.001 0.000 0.263 127 M C 2.083 178.379 176.300 -0.006 0.000 1.065 127 M CA 1.585 56.880 55.300 -0.009 0.000 1.122 127 M CB -0.945 31.650 32.600 -0.009 0.000 1.365 127 M HN 0.201 nan 8.290 nan 0.000 0.411 128 K N 1.135 121.531 120.400 -0.006 0.000 2.032 128 K HA -0.215 4.105 4.320 -0.001 0.000 0.209 128 K C 1.810 178.414 176.600 0.006 0.000 1.048 128 K CA 2.023 58.310 56.287 -0.000 0.000 0.927 128 K CB -0.093 32.405 32.500 -0.003 0.000 0.712 128 K HN 0.561 nan 8.250 nan 0.000 0.441 129 E N 0.227 120.429 120.200 0.003 0.000 2.208 129 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 129 E C 2.068 178.679 176.600 0.018 0.000 0.988 129 E CA 0.875 57.281 56.400 0.009 0.000 0.828 129 E CB -0.291 29.411 29.700 0.002 0.000 0.763 129 E HN 0.368 nan 8.360 nan 0.000 0.478 130 I N 1.773 122.351 120.570 0.014 0.000 2.202 130 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 130 I C 2.701 178.844 176.117 0.043 0.000 1.091 130 I CA 1.122 62.435 61.300 0.021 0.000 1.368 130 I CB -0.294 37.708 38.000 0.003 0.000 1.058 130 I HN 0.216 nan 8.210 nan 0.000 0.410 131 A N 0.427 123.265 122.820 0.031 0.000 1.902 131 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 131 A C 2.191 179.830 177.584 0.091 0.000 1.181 131 A CA 1.665 53.734 52.037 0.052 0.000 0.623 131 A CB -0.602 18.412 19.000 0.022 0.000 0.818 131 A HN 0.437 nan 8.150 nan 0.000 0.443 132 E N -0.246 119.987 120.200 0.054 0.000 2.110 132 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 132 E C 2.290 178.918 176.600 0.046 0.000 0.988 132 E CA 0.899 57.324 56.400 0.042 0.000 0.804 132 E CB -0.291 29.423 29.700 0.022 0.000 0.745 132 E HN 0.626 nan 8.360 nan 0.000 0.458 133 A N 0.734 123.588 122.820 0.057 0.000 1.933 133 A HA -0.211 4.109 4.320 -0.001 0.000 0.218 133 A C 2.005 179.632 177.584 0.071 0.000 1.175 133 A CA 1.335 53.403 52.037 0.052 0.000 0.628 133 A CB -0.630 18.402 19.000 0.054 0.000 0.814 133 A HN 0.389 nan 8.150 nan 0.000 0.444 134 Y N 0.271 120.562 120.300 -0.015 0.000 2.153 134 Y HA -0.024 4.525 4.550 -0.001 0.000 0.289 134 Y C 1.940 177.828 175.900 -0.021 0.000 1.127 134 Y CA 1.715 59.804 58.100 -0.018 0.000 1.131 134 Y CB -0.261 38.186 38.460 -0.021 0.000 0.995 134 Y HN 0.170 nan 8.280 nan 0.000 0.505 135 L N -0.190 121.081 121.223 0.080 0.000 2.201 135 L HA -0.029 4.311 4.340 -0.001 0.000 0.212 135 L C 1.790 178.616 176.870 -0.072 0.000 1.105 135 L CA 1.099 55.929 54.840 -0.017 0.000 0.775 135 L CB -1.029 41.066 42.059 0.059 0.000 0.913 135 L HN 0.594 nan 8.230 nan 0.000 0.440 136 G N 0.729 109.500 108.800 -0.049 0.000 2.176 136 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.252 136 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.252 136 G C -0.038 174.846 174.900 -0.027 0.000 1.024 136 G CA 0.800 45.872 45.100 -0.047 0.000 0.755 136 G HN 0.374 nan 8.290 nan 0.000 0.507 137 K N -0.408 119.985 120.400 -0.012 0.000 2.579 137 K HA 0.665 4.985 4.320 -0.001 0.000 0.284 137 K C 0.278 176.880 176.600 0.002 0.000 0.990 137 K CA 0.007 56.290 56.287 -0.007 0.000 0.880 137 K CB 0.450 32.944 32.500 -0.010 0.000 1.488 137 K HN 0.289 nan 8.250 nan 0.000 0.425 138 T N 0.392 114.947 114.554 0.002 0.000 2.901 138 T HA 0.374 4.724 4.350 -0.001 0.000 0.301 138 T C 0.011 174.714 174.700 0.006 0.000 1.012 138 T CA -0.704 61.399 62.100 0.004 0.000 1.135 138 T CB 0.589 69.459 68.868 0.003 0.000 0.936 138 T HN 0.216 nan 8.240 nan 0.000 0.539 139 V N 3.564 123.483 119.914 0.008 0.000 2.427 139 V HA 0.402 4.521 4.120 -0.001 0.000 0.286 139 V C 0.687 176.783 176.094 0.004 0.000 1.034 139 V CA -0.370 61.934 62.300 0.007 0.000 0.893 139 V CB 1.511 33.340 31.823 0.010 0.000 0.982 139 V HN 1.168 nan 8.190 nan 0.000 0.452 140 T N 2.686 117.241 114.554 0.002 0.000 3.232 140 T HA 0.144 4.493 4.350 -0.001 0.000 0.259 140 T C 0.570 175.270 174.700 -0.001 0.000 0.987 140 T CA -0.078 62.023 62.100 0.001 0.000 1.096 140 T CB 0.135 69.003 68.868 0.001 0.000 1.131 140 T HN 0.641 nan 8.240 nan 0.000 0.445 141 N N 1.465 120.164 118.700 -0.001 0.000 2.520 141 N HA 0.593 5.333 4.740 -0.001 0.000 0.273 141 N C -0.760 174.746 175.510 -0.006 0.000 1.155 141 N CA -0.246 52.801 53.050 -0.004 0.000 0.967 141 N CB 0.980 39.465 38.487 -0.004 0.000 1.092 141 N HN 0.474 nan 8.380 nan 0.000 0.457 142 A N 1.277 124.091 122.820 -0.010 0.000 2.606 142 A HA 0.601 4.921 4.320 -0.001 0.000 0.293 142 A C -1.419 176.153 177.584 -0.019 0.000 1.082 142 A CA -0.602 51.427 52.037 -0.014 0.000 0.685 142 A CB 1.262 20.255 19.000 -0.012 0.000 1.284 142 A HN 0.388 nan 8.150 nan 0.000 0.408 143 V N 1.414 121.313 119.914 -0.025 0.000 2.409 143 V HA 0.549 4.668 4.120 -0.001 0.000 0.291 143 V C -0.470 175.603 176.094 -0.034 0.000 1.020 143 V CA -0.451 61.830 62.300 -0.033 0.000 0.848 143 V CB 1.449 33.247 31.823 -0.041 0.000 0.990 143 V HN 0.728 nan 8.190 nan 0.000 0.430 144 V N 3.996 123.888 119.914 -0.036 0.000 2.581 144 V HA 0.613 4.733 4.120 -0.001 0.000 0.303 144 V C 0.404 176.462 176.094 -0.060 0.000 1.041 144 V CA -0.533 61.744 62.300 -0.039 0.000 0.907 144 V CB 2.270 34.077 31.823 -0.026 0.000 0.994 144 V HN 0.979 nan 8.190 nan 0.000 0.442 145 T N 1.293 115.802 114.554 -0.076 0.000 2.934 145 T HA 0.823 5.173 4.350 -0.001 0.000 0.283 145 T C -0.619 173.978 174.700 -0.172 0.000 1.005 145 T CA -0.743 61.287 62.100 -0.116 0.000 1.041 145 T CB 1.971 70.772 68.868 -0.111 0.000 1.042 145 T HN 0.461 nan 8.240 nan 0.000 0.505 146 V N 2.212 121.974 119.914 -0.253 0.000 3.012 146 V HA 0.501 4.621 4.120 -0.001 0.000 0.307 146 V C -2.610 173.133 176.094 -0.586 0.000 1.166 146 V CA -2.392 59.626 62.300 -0.469 0.000 0.974 146 V CB 2.777 34.407 31.823 -0.321 0.000 1.040 146 V HN 0.798 nan 8.190 nan 0.000 0.428 147 P HA 0.147 nan 4.420 nan 0.000 0.268 147 P C 0.291 177.207 177.300 -0.641 0.000 1.208 147 P CA 0.369 62.959 63.100 -0.851 0.000 0.777 147 P CB 0.693 31.544 31.700 -1.415 0.000 0.875 148 A N 2.476 125.070 122.820 -0.375 0.000 1.972 148 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 148 A C 1.565 179.111 177.584 -0.064 0.000 1.169 148 A CA 1.658 53.600 52.037 -0.157 0.000 0.635 148 A CB -1.671 17.305 19.000 -0.040 0.000 0.810 148 A HN 0.758 nan 8.150 nan 0.000 0.446 149 Y N -3.781 116.556 120.300 0.061 0.000 2.529 149 Y HA 0.455 5.006 4.550 0.000 0.000 0.290 149 Y C 0.132 176.182 175.900 0.249 0.000 1.177 149 Y CA -1.666 56.509 58.100 0.124 0.000 1.305 149 Y CB -0.751 37.769 38.460 0.100 0.000 1.047 149 Y HN 0.066 nan 8.280 nan 0.000 0.522 150 F N 4.219 124.026 119.950 -0.238 0.000 2.543 150 F HA 0.105 4.631 4.527 -0.002 0.000 0.375 150 F C 0.708 176.496 175.800 -0.020 0.000 1.075 150 F CA -1.221 56.715 58.000 -0.107 0.000 1.225 150 F CB -0.136 38.762 39.000 -0.170 0.000 1.099 150 F HN 0.308 nan 8.300 nan 0.000 0.561 151 N N 1.520 120.264 118.700 0.074 0.000 2.364 151 N HA 0.065 4.805 4.740 -0.001 0.000 0.264 151 N C 0.558 176.079 175.510 0.017 0.000 1.263 151 N CA -0.356 52.716 53.050 0.038 0.000 0.959 151 N CB 0.309 38.801 38.487 0.008 0.000 1.204 151 N HN 0.374 nan 8.380 nan 0.000 0.550 152 D N -0.672 119.735 120.400 0.012 0.000 2.149 152 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 152 D C 1.538 177.832 176.300 -0.010 0.000 0.990 152 D CA 1.345 55.349 54.000 0.008 0.000 0.839 152 D CB -0.409 40.394 40.800 0.006 0.000 0.948 152 D HN 0.554 nan 8.370 nan 0.000 0.460 153 S N 0.734 116.414 115.700 -0.033 0.000 2.356 153 S HA -0.174 4.295 4.470 -0.001 0.000 0.223 153 S C 1.967 176.524 174.600 -0.072 0.000 1.032 153 S CA 0.928 59.099 58.200 -0.048 0.000 1.005 153 S CB -0.244 62.923 63.200 -0.055 0.000 0.867 153 S HN 0.380 nan 8.310 nan 0.000 0.449 154 Q N 0.686 120.401 119.800 -0.142 0.000 2.084 154 Q HA -0.050 4.289 4.340 -0.001 0.000 0.202 154 Q C 2.430 178.434 176.000 0.006 0.000 0.978 154 Q CA 1.079 56.736 55.803 -0.242 0.000 0.844 154 Q CB -0.186 28.069 28.738 -0.805 0.000 0.898 154 Q HN 0.459 nan 8.270 nan 0.000 0.426 155 R N 0.241 120.785 120.500 0.074 0.000 2.075 155 R HA -0.106 4.233 4.340 -0.001 0.000 0.232 155 R C 2.399 178.731 176.300 0.053 0.000 1.126 155 R CA 0.911 57.078 56.100 0.113 0.000 0.963 155 R CB -0.128 30.221 30.300 0.083 0.000 0.858 155 R HN 0.269 nan 8.270 nan 0.000 0.435 156 Q N 0.487 120.298 119.800 0.019 0.000 2.002 156 Q HA -0.164 4.176 4.340 -0.001 0.000 0.204 156 Q C 2.227 178.228 176.000 0.002 0.000 0.988 156 Q CA 2.058 57.862 55.803 0.003 0.000 0.843 156 Q CB -0.280 28.451 28.738 -0.012 0.000 0.908 156 Q HN 0.355 nan 8.270 nan 0.000 0.420 157 A N 0.022 122.840 122.820 -0.003 0.000 1.940 157 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 157 A C 2.281 179.880 177.584 0.024 0.000 1.176 157 A CA 2.121 54.157 52.037 -0.002 0.000 0.631 157 A CB -0.806 18.187 19.000 -0.012 0.000 0.814 157 A HN 0.435 nan 8.150 nan 0.000 0.446 158 T N -0.652 113.935 114.554 0.055 0.000 2.821 158 T HA -0.104 4.246 4.350 -0.001 0.000 0.267 158 T C 1.966 176.686 174.700 0.034 0.000 1.046 158 T CA 1.520 63.660 62.100 0.068 0.000 1.139 158 T CB -0.124 68.813 68.868 0.115 0.000 0.871 158 T HN 0.592 nan 8.240 nan 0.000 0.454 159 K N 0.798 121.213 120.400 0.025 0.000 2.026 159 K HA -0.158 4.162 4.320 -0.001 0.000 0.208 159 K C 1.776 178.379 176.600 0.005 0.000 1.048 159 K CA 1.577 57.870 56.287 0.011 0.000 0.929 159 K CB -0.092 32.412 32.500 0.007 0.000 0.713 159 K HN 0.165 nan 8.250 nan 0.000 0.439 160 D N 0.544 120.945 120.400 0.002 0.000 2.097 160 D HA -0.150 4.489 4.640 -0.001 0.000 0.195 160 D C 1.805 178.107 176.300 0.004 0.000 0.989 160 D CA 1.399 55.397 54.000 -0.003 0.000 0.827 160 D CB -0.340 40.451 40.800 -0.015 0.000 0.966 160 D HN 0.338 nan 8.370 nan 0.000 0.456 161 A N 0.797 123.622 122.820 0.010 0.000 1.986 161 A HA -0.115 4.205 4.320 -0.001 0.000 0.220 161 A C 2.353 179.941 177.584 0.006 0.000 1.171 161 A CA 2.294 54.338 52.037 0.012 0.000 0.640 161 A CB -1.064 17.945 19.000 0.016 0.000 0.811 161 A HN 0.331 nan 8.150 nan 0.000 0.451 162 G N -0.740 108.063 108.800 0.005 0.000 2.394 162 G HA2 -0.131 3.828 3.960 -0.001 0.000 0.215 162 G HA3 -0.131 3.828 3.960 -0.001 0.000 0.215 162 G C 1.756 176.657 174.900 0.001 0.000 1.165 162 G CA 1.920 47.021 45.100 0.001 0.000 0.784 162 G HN 0.678 nan 8.290 nan 0.000 0.535 163 T N 0.144 114.699 114.554 0.002 0.000 2.777 163 T HA -0.106 4.243 4.350 -0.001 0.000 0.266 163 T C 2.463 177.166 174.700 0.005 0.000 1.040 163 T CA 1.188 63.289 62.100 0.002 0.000 1.141 163 T CB -0.321 68.547 68.868 -0.000 0.000 0.868 163 T HN 0.452 nan 8.240 nan 0.000 0.444 164 I N 0.415 120.990 120.570 0.008 0.000 2.756 164 I HA 0.221 4.391 4.170 -0.001 0.000 0.262 164 I C 2.268 178.392 176.117 0.012 0.000 1.225 164 I CA 0.974 62.283 61.300 0.015 0.000 1.472 164 I CB -0.420 37.595 38.000 0.025 0.000 1.094 164 I HN 0.275 nan 8.210 nan 0.000 0.454 165 A N 1.068 123.891 122.820 0.005 0.000 2.251 165 A HA 0.385 4.705 4.320 -0.001 0.000 0.209 165 A C 1.748 179.333 177.584 0.001 0.000 1.187 165 A CA 0.516 52.553 52.037 0.000 0.000 0.823 165 A CB -0.783 18.214 19.000 -0.005 0.000 0.846 165 A HN 0.889 nan 8.150 nan 0.000 0.486 166 G N -1.443 107.360 108.800 0.004 0.000 2.160 166 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.244 166 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.244 166 G C -0.336 174.565 174.900 0.001 0.000 1.022 166 G CA 0.269 45.372 45.100 0.004 0.000 0.741 166 G HN 0.392 nan 8.290 nan 0.000 0.508 167 L N 0.797 122.020 121.223 0.000 0.000 2.322 167 L HA 0.472 4.811 4.340 -0.001 0.000 0.281 167 L C 0.403 177.272 176.870 -0.002 0.000 1.014 167 L CA -1.230 53.609 54.840 -0.002 0.000 0.815 167 L CB 1.690 43.747 42.059 -0.003 0.000 1.247 167 L HN 0.334 nan 8.230 nan 0.000 0.421 168 N N 3.627 122.325 118.700 -0.003 0.000 2.521 168 N HA 0.136 4.876 4.740 -0.001 0.000 0.236 168 N C -0.997 174.510 175.510 -0.006 0.000 1.067 168 N CA -0.473 52.575 53.050 -0.003 0.000 0.939 168 N CB 0.781 39.266 38.487 -0.003 0.000 1.201 168 N HN 0.345 nan 8.380 nan 0.000 0.511 169 V N 5.275 125.185 119.914 -0.006 0.000 2.409 169 V HA -0.034 4.086 4.120 -0.001 0.000 0.270 169 V C 1.629 177.717 176.094 -0.011 0.000 1.019 169 V CA -0.249 62.045 62.300 -0.009 0.000 1.066 169 V CB 0.528 32.347 31.823 -0.008 0.000 1.021 169 V HN 0.691 nan 8.190 nan 0.000 0.476 170 L N 4.022 125.237 121.223 -0.014 0.000 2.093 170 L HA 0.088 4.428 4.340 -0.001 0.000 0.208 170 L C 1.164 178.023 176.870 -0.017 0.000 1.085 170 L CA 1.459 56.290 54.840 -0.015 0.000 0.755 170 L CB -0.737 41.312 42.059 -0.018 0.000 0.904 170 L HN 0.774 nan 8.230 nan 0.000 0.435 171 R N -1.655 118.832 120.500 -0.021 0.000 2.739 171 R HA 0.390 4.730 4.340 -0.001 0.000 0.266 171 R C -1.852 174.429 176.300 -0.031 0.000 1.044 171 R CA -0.456 55.629 56.100 -0.025 0.000 0.885 171 R CB 0.927 31.209 30.300 -0.030 0.000 1.260 171 R HN -0.215 nan 8.270 nan 0.000 0.477 172 I N 5.975 126.527 120.570 -0.030 0.000 2.330 172 I HA 0.393 4.562 4.170 -0.001 0.000 0.289 172 I C 0.193 176.276 176.117 -0.057 0.000 1.001 172 I CA -0.500 60.777 61.300 -0.038 0.000 1.193 172 I CB 0.844 38.833 38.000 -0.018 0.000 1.345 172 I HN 0.584 nan 8.210 nan 0.000 0.461 173 I N 3.653 124.173 120.570 -0.082 0.000 2.797 173 I HA 0.599 4.769 4.170 -0.001 0.000 0.307 173 I C -0.149 175.883 176.117 -0.141 0.000 1.033 173 I CA -0.954 60.280 61.300 -0.111 0.000 1.071 173 I CB 1.824 39.749 38.000 -0.126 0.000 1.255 173 I HN 0.249 nan 8.210 nan 0.000 0.445 174 N N 3.183 121.786 118.700 -0.162 0.000 2.518 174 N HA 0.074 4.814 4.740 -0.001 0.000 0.266 174 N C 0.557 175.958 175.510 -0.181 0.000 1.196 174 N CA -0.059 52.883 53.050 -0.182 0.000 0.947 174 N CB 1.005 39.396 38.487 -0.161 0.000 1.098 174 N HN 0.689 nan 8.380 nan 0.000 0.450 175 E N 2.018 122.106 120.200 -0.186 0.000 2.058 175 E HA -0.167 4.183 4.350 -0.001 0.000 0.194 175 E C -0.790 175.750 176.600 -0.101 0.000 0.997 175 E CA 1.211 57.527 56.400 -0.141 0.000 0.801 175 E CB -0.579 29.032 29.700 -0.148 0.000 0.746 175 E HN 0.601 nan 8.360 nan 0.000 0.450 176 P HA -0.140 nan 4.420 nan 0.000 0.217 176 P C 1.218 178.472 177.300 -0.077 0.000 1.150 176 P CA 1.453 64.527 63.100 -0.043 0.000 0.832 176 P CB -0.031 31.656 31.700 -0.021 0.000 0.787 177 T N 0.355 114.790 114.554 -0.198 0.000 2.746 177 T HA -0.072 4.277 4.350 -0.001 0.000 0.267 177 T C 2.112 176.617 174.700 -0.325 0.000 1.039 177 T CA 1.730 63.557 62.100 -0.455 0.000 1.142 177 T CB -0.827 67.656 68.868 -0.642 0.000 0.866 177 T HN 0.092 nan 8.240 nan 0.000 0.444 178 A N 1.483 124.185 122.820 -0.196 0.000 1.902 178 A HA 0.120 4.440 4.320 -0.001 0.000 0.217 178 A C 2.646 180.208 177.584 -0.037 0.000 1.181 178 A CA 1.868 53.840 52.037 -0.108 0.000 0.623 178 A CB -1.105 17.846 19.000 -0.082 0.000 0.818 178 A HN 0.508 nan 8.150 nan 0.000 0.443 179 A N -0.156 122.655 122.820 -0.015 0.000 1.902 179 A HA 0.137 4.457 4.320 -0.001 0.000 0.217 179 A C 2.499 180.160 177.584 0.129 0.000 1.181 179 A CA 2.150 54.217 52.037 0.050 0.000 0.623 179 A CB -0.983 18.063 19.000 0.077 0.000 0.818 179 A HN 1.066 nan 8.150 nan 0.000 0.443 180 A N -0.140 122.764 122.820 0.140 0.000 1.898 180 A HA -0.045 4.274 4.320 -0.001 0.000 0.216 180 A C 2.087 179.815 177.584 0.241 0.000 1.181 180 A CA 1.444 53.630 52.037 0.249 0.000 0.620 180 A CB -0.584 18.660 19.000 0.406 0.000 0.819 180 A HN 0.497 nan 8.150 nan 0.000 0.442 181 I N -0.169 120.500 120.570 0.166 0.000 2.361 181 I HA -0.262 3.908 4.170 -0.001 0.000 0.251 181 I C 2.875 179.052 176.117 0.100 0.000 1.133 181 I CA 0.886 62.272 61.300 0.145 0.000 1.413 181 I CB -0.280 37.761 38.000 0.068 0.000 1.073 181 I HN 0.358 nan 8.210 nan 0.000 0.424 182 A N 0.069 122.907 122.820 0.030 0.000 1.972 182 A HA -0.211 4.109 4.320 -0.001 0.000 0.219 182 A C 1.853 179.242 177.584 -0.325 0.000 1.169 182 A CA 1.561 53.511 52.037 -0.145 0.000 0.635 182 A CB -0.714 18.046 19.000 -0.399 0.000 0.810 182 A HN 0.465 nan 8.150 nan 0.000 0.446 183 Y N -0.955 119.320 120.300 -0.042 0.000 2.457 183 Y HA 0.352 4.901 4.550 -0.000 0.000 0.263 183 Y C 1.774 177.684 175.900 0.017 0.000 1.164 183 Y CA 0.012 58.090 58.100 -0.037 0.000 1.274 183 Y CB -0.024 38.415 38.460 -0.035 0.000 1.097 183 Y HN 0.432 nan 8.280 nan 0.000 0.523 184 G N 0.573 109.471 108.800 0.164 0.000 2.160 184 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.251 184 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.251 184 G C 0.711 175.679 174.900 0.114 0.000 1.008 184 G CA 0.492 45.669 45.100 0.129 0.000 0.724 184 G HN 0.444 nan 8.290 nan 0.000 0.514 185 L N 0.575 121.884 121.223 0.143 0.000 2.650 185 L HA 0.146 4.486 4.340 -0.001 0.000 0.235 185 L C 2.099 178.987 176.870 0.030 0.000 1.149 185 L CA 0.902 55.796 54.840 0.089 0.000 0.887 185 L CB -0.148 41.978 42.059 0.112 0.000 1.021 185 L HN 0.463 nan 8.230 nan 0.000 0.441 186 D N -0.485 119.959 120.400 0.074 0.000 2.354 186 D HA -0.055 4.585 4.640 -0.001 0.000 0.209 186 D C 0.515 176.794 176.300 -0.034 0.000 1.015 186 D CA -0.092 53.904 54.000 -0.006 0.000 0.867 186 D CB 0.149 41.091 40.800 0.238 0.000 0.933 186 D HN 0.183 nan 8.370 nan 0.000 0.520 187 K N 1.332 121.731 120.400 -0.002 0.000 2.448 187 K HA 0.115 4.435 4.320 -0.001 0.000 0.278 187 K C 0.177 176.756 176.600 -0.036 0.000 1.009 187 K CA -0.009 56.273 56.287 -0.007 0.000 0.995 187 K CB 0.979 33.485 32.500 0.009 0.000 0.917 187 K HN -0.040 nan 8.250 nan 0.000 0.481 188 K N 1.718 122.098 120.400 -0.033 0.000 2.416 188 K HA 0.018 4.338 4.320 -0.001 0.000 0.283 188 K C 0.554 177.132 176.600 -0.036 0.000 1.037 188 K CA -0.136 56.126 56.287 -0.041 0.000 0.995 188 K CB 0.563 33.045 32.500 -0.030 0.000 0.938 188 K HN 0.423 nan 8.250 nan 0.000 0.475 189 V N -0.344 119.541 119.914 -0.047 0.000 3.078 189 V HA 0.319 4.439 4.120 -0.001 0.000 0.344 189 V C 0.629 176.695 176.094 -0.047 0.000 1.409 189 V CA -0.108 62.164 62.300 -0.046 0.000 1.146 189 V CB 0.100 31.888 31.823 -0.057 0.000 1.126 189 V HN 0.930 nan 8.190 nan 0.000 0.513 190 G N 0.320 109.095 108.800 -0.041 0.000 2.338 190 G HA2 0.233 4.193 3.960 -0.001 0.000 0.296 190 G HA3 0.233 4.193 3.960 -0.001 0.000 0.296 190 G C 0.193 175.068 174.900 -0.042 0.000 1.040 190 G CA 0.570 45.649 45.100 -0.036 0.000 1.004 190 G HN 2.235 nan 8.290 nan 0.000 0.509 191 A N -1.180 121.610 122.820 -0.050 0.000 2.583 191 A HA 0.734 5.054 4.320 -0.001 0.000 0.292 191 A C -0.475 177.078 177.584 -0.052 0.000 1.045 191 A CA 0.012 52.017 52.037 -0.053 0.000 0.672 191 A CB 0.767 19.721 19.000 -0.078 0.000 1.283 191 A HN 0.653 nan 8.150 nan 0.000 0.419 192 E N 0.387 120.571 120.200 -0.026 0.000 2.259 192 E HA 0.475 4.825 4.350 -0.001 0.000 0.281 192 E C -0.126 176.505 176.600 0.052 0.000 1.027 192 E CA -0.413 55.989 56.400 0.003 0.000 0.838 192 E CB 0.714 30.431 29.700 0.028 0.000 1.066 192 E HN 0.558 nan 8.360 nan 0.000 0.401 193 R N 3.508 124.046 120.500 0.064 0.000 2.534 193 R HA 0.303 4.642 4.340 -0.001 0.000 0.301 193 R C -1.316 175.097 176.300 0.188 0.000 0.961 193 R CA -0.533 55.702 56.100 0.225 0.000 0.871 193 R CB 0.952 31.292 30.300 0.067 0.000 1.170 193 R HN 0.453 nan 8.270 nan 0.000 0.446 194 N N 2.517 121.337 118.700 0.200 0.000 2.425 194 N HA 0.310 5.050 4.740 -0.001 0.000 0.268 194 N C -1.374 174.121 175.510 -0.024 0.000 0.991 194 N CA -0.656 52.377 53.050 -0.028 0.000 0.931 194 N CB 2.314 40.686 38.487 -0.191 0.000 1.130 194 N HN 0.168 nan 8.380 nan 0.000 0.493 195 V N 2.943 122.866 119.914 0.015 0.000 2.495 195 V HA 0.378 4.497 4.120 -0.001 0.000 0.298 195 V C -0.315 175.789 176.094 0.016 0.000 1.031 195 V CA -0.848 61.462 62.300 0.017 0.000 0.871 195 V CB 1.762 33.627 31.823 0.070 0.000 0.988 195 V HN 0.530 nan 8.190 nan 0.000 0.432 196 L N 5.881 127.091 121.223 -0.022 0.000 2.287 196 L HA 0.604 4.943 4.340 -0.001 0.000 0.287 196 L C -0.857 176.044 176.870 0.052 0.000 1.022 196 L CA -0.338 54.510 54.840 0.014 0.000 0.814 196 L CB 0.911 42.954 42.059 -0.026 0.000 1.217 196 L HN 0.460 nan 8.230 nan 0.000 0.420 197 I N 5.407 126.031 120.570 0.091 0.000 2.321 197 I HA 0.207 4.377 4.170 -0.001 0.000 0.291 197 I C -0.686 175.537 176.117 0.177 0.000 0.998 197 I CA -0.212 61.158 61.300 0.117 0.000 1.227 197 I CB 1.065 39.114 38.000 0.081 0.000 1.368 197 I HN 0.543 nan 8.210 nan 0.000 0.466 198 F N 5.967 125.962 119.950 0.075 0.000 2.325 198 F HA 0.379 4.906 4.527 -0.000 0.000 0.369 198 F C 0.238 176.142 175.800 0.174 0.000 1.095 198 F CA -0.223 57.866 58.000 0.148 0.000 1.082 198 F CB 1.049 40.152 39.000 0.171 0.000 1.289 198 F HN 0.421 nan 8.300 nan 0.000 0.462 199 S N 6.971 122.655 115.700 -0.027 0.000 2.448 199 S HA 0.591 5.060 4.470 -0.001 0.000 0.320 199 S C -1.315 173.322 174.600 0.061 0.000 1.071 199 S CA -0.563 57.661 58.200 0.041 0.000 1.113 199 S CB 0.577 63.793 63.200 0.026 0.000 0.972 199 S HN 0.646 nan 8.310 nan 0.000 0.465 200 L N 6.421 127.704 121.223 0.101 0.000 2.401 200 L HA 0.715 5.055 4.340 -0.001 0.000 0.263 200 L C 0.459 177.394 176.870 0.108 0.000 1.004 200 L CA 0.031 54.935 54.840 0.106 0.000 0.881 200 L CB 0.819 42.896 42.059 0.029 0.000 1.219 200 L HN 0.749 nan 8.230 nan 0.000 0.441 201 G N 1.945 110.801 108.800 0.094 0.000 2.714 201 G HA2 0.394 4.354 3.960 -0.001 0.000 0.197 201 G HA3 0.394 4.354 3.960 -0.001 0.000 0.197 201 G C 0.749 175.694 174.900 0.076 0.000 1.449 201 G CA 0.014 45.168 45.100 0.091 0.000 1.065 201 G HN 0.649 nan 8.290 nan 0.000 0.575 202 G N -1.220 107.649 108.800 0.115 0.000 2.430 202 G HA2 0.296 4.256 3.960 -0.001 0.000 0.216 202 G HA3 0.296 4.256 3.960 -0.001 0.000 0.216 202 G C 1.155 176.087 174.900 0.055 0.000 1.146 202 G CA 1.474 46.646 45.100 0.120 0.000 0.793 202 G HN 1.115 nan 8.290 nan 0.000 0.537 203 G N -1.036 107.801 108.800 0.062 0.000 3.314 203 G HA2 0.378 4.338 3.960 -0.001 0.000 0.230 203 G HA3 0.378 4.338 3.960 -0.001 0.000 0.230 203 G C 0.362 175.271 174.900 0.015 0.000 1.058 203 G CA 0.902 46.025 45.100 0.037 0.000 0.926 203 G HN 0.701 nan 8.290 nan 0.000 0.564 204 T N -2.138 112.442 114.554 0.044 0.000 2.906 204 T HA 0.716 5.066 4.350 -0.001 0.000 0.295 204 T C -1.708 173.075 174.700 0.138 0.000 1.075 204 T CA -0.987 61.151 62.100 0.063 0.000 1.005 204 T CB 2.784 71.697 68.868 0.076 0.000 1.136 204 T HN 0.149 nan 8.240 nan 0.000 0.498 205 F N 1.532 121.442 119.950 -0.067 0.000 2.507 205 F HA 0.650 5.177 4.527 -0.000 0.000 0.328 205 F C -1.598 174.137 175.800 -0.108 0.000 1.136 205 F CA -1.527 56.402 58.000 -0.118 0.000 0.930 205 F CB 1.449 40.378 39.000 -0.118 0.000 1.166 205 F HN 0.657 nan 8.300 nan 0.000 0.436 206 D N 4.881 125.059 120.400 -0.370 0.000 2.738 206 D HA 0.539 5.178 4.640 -0.001 0.000 0.237 206 D C -1.269 174.714 176.300 -0.528 0.000 1.123 206 D CA -0.201 53.553 54.000 -0.409 0.000 0.856 206 D CB 3.099 43.853 40.800 -0.076 0.000 1.552 206 D HN 0.251 nan 8.370 nan 0.000 0.480 207 V N 1.519 121.169 119.914 -0.440 0.000 2.443 207 V HA 0.453 4.573 4.120 -0.001 0.000 0.293 207 V C -0.375 175.667 176.094 -0.087 0.000 1.021 207 V CA -0.428 61.724 62.300 -0.248 0.000 0.848 207 V CB 1.740 33.415 31.823 -0.247 0.000 0.998 207 V HN 0.482 nan 8.190 nan 0.000 0.424 208 S N 5.508 121.202 115.700 -0.010 0.000 2.521 208 S HA 0.694 5.164 4.470 -0.001 0.000 0.295 208 S C -0.585 174.046 174.600 0.053 0.000 1.098 208 S CA -0.462 57.752 58.200 0.023 0.000 0.999 208 S CB 1.731 64.946 63.200 0.024 0.000 1.034 208 S HN 0.552 nan 8.310 nan 0.000 0.483 209 I N 3.676 124.280 120.570 0.057 0.000 2.354 209 I HA 0.361 4.530 4.170 -0.001 0.000 0.286 209 I C -0.902 175.258 176.117 0.071 0.000 1.007 209 I CA -0.421 60.916 61.300 0.062 0.000 1.167 209 I CB 0.834 38.870 38.000 0.060 0.000 1.320 209 I HN 0.323 nan 8.210 nan 0.000 0.458 210 L N 5.883 127.161 121.223 0.091 0.000 2.309 210 L HA 0.531 4.871 4.340 -0.001 0.000 0.282 210 L C -0.073 176.850 176.870 0.090 0.000 1.036 210 L CA -0.469 54.450 54.840 0.132 0.000 0.806 210 L CB 1.802 44.008 42.059 0.244 0.000 1.220 210 L HN 0.462 nan 8.230 nan 0.000 0.429 211 T N 4.013 118.610 114.554 0.072 0.000 2.770 211 T HA 0.592 4.942 4.350 -0.001 0.000 0.283 211 T C -0.185 174.495 174.700 -0.032 0.000 0.988 211 T CA -0.231 61.884 62.100 0.025 0.000 0.957 211 T CB 0.801 69.684 68.868 0.026 0.000 0.930 211 T HN 0.269 nan 8.240 nan 0.000 0.443 212 I N 3.228 123.733 120.570 -0.109 0.000 2.355 212 I HA 0.512 4.682 4.170 -0.001 0.000 0.288 212 I C 0.031 176.046 176.117 -0.171 0.000 0.999 212 I CA -0.660 60.475 61.300 -0.275 0.000 1.163 212 I CB 1.585 39.285 38.000 -0.500 0.000 1.316 212 I HN 0.547 nan 8.210 nan 0.000 0.454 213 E N 4.964 125.077 120.200 -0.146 0.000 2.275 213 E HA 0.249 4.599 4.350 -0.001 0.000 0.270 213 E C -0.476 176.073 176.600 -0.086 0.000 0.882 213 E CA -0.406 55.940 56.400 -0.090 0.000 0.758 213 E CB 1.399 31.071 29.700 -0.045 0.000 1.195 213 E HN 0.638 nan 8.360 nan 0.000 0.419 214 D N 3.040 123.396 120.400 -0.073 0.000 3.059 214 D HA -0.234 4.406 4.640 -0.001 0.000 0.220 214 D C 0.735 176.999 176.300 -0.059 0.000 1.169 214 D CA 2.392 56.361 54.000 -0.053 0.000 0.902 214 D CB -0.945 39.837 40.800 -0.031 0.000 1.116 214 D HN 0.969 nan 8.370 nan 0.000 0.417 215 G N -1.826 106.908 108.800 -0.110 0.000 2.175 215 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.244 215 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.244 215 G C 0.171 175.014 174.900 -0.096 0.000 0.982 215 G CA 0.092 45.127 45.100 -0.109 0.000 0.641 215 G HN 0.465 nan 8.290 nan 0.000 0.527 216 I N 1.407 121.921 120.570 -0.094 0.000 2.331 216 I HA 0.617 4.786 4.170 -0.001 0.000 0.292 216 I C 0.131 176.215 176.117 -0.056 0.000 0.998 216 I CA -1.123 60.180 61.300 0.004 0.000 1.267 216 I CB 0.807 38.820 38.000 0.021 0.000 1.386 216 I HN 0.003 nan 8.210 nan 0.000 0.476 217 F N 4.372 124.329 119.950 0.011 0.000 2.385 217 F HA 0.435 4.962 4.527 -0.000 0.000 0.336 217 F C 0.659 176.467 175.800 0.014 0.000 1.100 217 F CA -0.429 57.579 58.000 0.014 0.000 1.116 217 F CB 0.886 39.893 39.000 0.011 0.000 1.166 217 F HN 0.409 nan 8.300 nan 0.000 0.511 218 E N 2.716 123.028 120.200 0.187 0.000 2.373 218 E HA 0.308 4.657 4.350 -0.001 0.000 0.251 218 E C -1.623 175.043 176.600 0.110 0.000 0.923 218 E CA -0.479 55.991 56.400 0.117 0.000 0.798 218 E CB 1.396 31.136 29.700 0.067 0.000 1.303 218 E HN 0.421 nan 8.360 nan 0.000 0.412 219 V N 6.268 126.243 119.914 0.102 0.000 2.393 219 V HA 0.001 4.120 4.120 -0.001 0.000 0.257 219 V C 1.369 177.502 176.094 0.065 0.000 1.040 219 V CA 0.500 62.849 62.300 0.083 0.000 1.097 219 V CB 0.233 32.095 31.823 0.064 0.000 1.101 219 V HN 0.661 nan 8.190 nan 0.000 0.479 220 K N 2.016 122.453 120.400 0.061 0.000 2.296 220 K HA 0.093 4.412 4.320 -0.001 0.000 0.200 220 K C 0.801 177.427 176.600 0.044 0.000 1.048 220 K CA 0.594 56.910 56.287 0.048 0.000 0.966 220 K CB 0.307 32.832 32.500 0.043 0.000 0.754 220 K HN 0.630 nan 8.250 nan 0.000 0.466 221 S N -0.392 115.336 115.700 0.046 0.000 2.578 221 S HA 0.268 4.737 4.470 -0.001 0.000 0.272 221 S C -1.555 173.066 174.600 0.036 0.000 1.145 221 S CA -0.795 57.428 58.200 0.040 0.000 0.835 221 S CB 1.712 64.936 63.200 0.039 0.000 1.104 221 S HN 0.207 nan 8.310 nan 0.000 0.458 222 T N 0.157 114.725 114.554 0.024 0.000 2.868 222 T HA 0.969 5.318 4.350 -0.001 0.000 0.306 222 T C -0.449 174.232 174.700 -0.032 0.000 1.224 222 T CA -0.147 61.958 62.100 0.007 0.000 1.012 222 T CB 1.093 69.990 68.868 0.048 0.000 1.221 222 T HN 1.779 nan 8.240 nan 0.000 0.499 223 A N -0.261 122.503 122.820 -0.094 0.000 2.511 223 A HA 1.041 5.361 4.320 -0.001 0.000 0.293 223 A C 0.057 177.473 177.584 -0.279 0.000 1.098 223 A CA -0.026 51.927 52.037 -0.141 0.000 0.643 223 A CB 0.728 19.666 19.000 -0.103 0.000 1.302 223 A HN 2.581 nan 8.150 nan 0.000 0.446 224 G N -0.798 107.823 108.800 -0.298 0.000 2.260 224 G HA2 0.501 4.461 3.960 -0.001 0.000 0.250 224 G HA3 0.501 4.461 3.960 -0.001 0.000 0.250 224 G C -2.141 172.664 174.900 -0.158 0.000 1.340 224 G CA 0.367 45.184 45.100 -0.472 0.000 1.056 224 G HN 1.582 nan 8.290 nan 0.000 0.471 225 D N -0.769 119.602 120.400 -0.048 0.000 2.890 225 D HA 0.532 5.171 4.640 -0.001 0.000 0.233 225 D C 1.367 177.685 176.300 0.030 0.000 1.306 225 D CA 0.489 54.522 54.000 0.055 0.000 0.929 225 D CB 1.436 42.343 40.800 0.179 0.000 1.512 225 D HN 0.752 nan 8.370 nan 0.000 0.568 226 T N -0.042 114.490 114.554 -0.037 0.000 3.113 226 T HA -0.029 4.321 4.350 -0.001 0.000 0.263 226 T C 0.682 175.196 174.700 -0.311 0.000 1.143 226 T CA 0.817 62.835 62.100 -0.137 0.000 1.090 226 T CB -0.172 68.593 68.868 -0.171 0.000 0.922 226 T HN 0.447 nan 8.240 nan 0.000 0.521 227 H N 0.339 119.424 119.070 0.025 0.000 2.591 227 H HA 0.448 5.004 4.556 -0.000 0.000 0.241 227 H C -0.733 174.591 175.328 -0.007 0.000 1.292 227 H CA -0.456 55.595 56.048 0.004 0.000 1.022 227 H CB 0.430 30.174 29.762 -0.031 0.000 1.875 227 H HN 0.241 nan 8.280 nan 0.000 0.570 228 L N 0.875 122.131 121.223 0.056 0.000 2.482 228 L HA 0.631 4.971 4.340 -0.001 0.000 0.269 228 L C -0.851 175.969 176.870 -0.083 0.000 0.967 228 L CA -0.146 54.692 54.840 -0.004 0.000 0.851 228 L CB 1.589 43.685 42.059 0.061 0.000 1.242 228 L HN 0.496 nan 8.230 nan 0.000 0.404 229 G N 1.846 110.493 108.800 -0.255 0.000 2.554 229 G HA2 0.388 4.348 3.960 -0.001 0.000 0.306 229 G HA3 0.388 4.348 3.960 -0.001 0.000 0.306 229 G C 0.459 174.974 174.900 -0.641 0.000 1.320 229 G CA 0.036 44.953 45.100 -0.304 0.000 0.800 229 G HN 0.655 nan 8.290 nan 0.000 0.481 230 G N -0.513 108.068 108.800 -0.365 0.000 2.485 230 G HA2 -0.132 3.827 3.960 -0.001 0.000 0.221 230 G HA3 -0.132 3.827 3.960 -0.001 0.000 0.221 230 G C 1.206 176.019 174.900 -0.145 0.000 1.115 230 G CA 1.666 46.625 45.100 -0.236 0.000 0.751 230 G HN 0.662 nan 8.290 nan 0.000 0.567 231 E N 0.356 120.493 120.200 -0.106 0.000 2.150 231 E HA -0.075 4.275 4.350 -0.001 0.000 0.193 231 E C 1.987 178.566 176.600 -0.036 0.000 0.985 231 E CA 1.059 57.450 56.400 -0.015 0.000 0.814 231 E CB -0.071 29.638 29.700 0.016 0.000 0.752 231 E HN 0.487 nan 8.360 nan 0.000 0.466 232 D N -0.055 120.243 120.400 -0.171 0.000 2.178 232 D HA -0.127 4.513 4.640 -0.001 0.000 0.202 232 D C 1.321 177.654 176.300 0.055 0.000 0.974 232 D CA 0.779 54.718 54.000 -0.101 0.000 0.841 232 D CB -0.016 40.682 40.800 -0.170 0.000 0.953 232 D HN 0.103 nan 8.370 nan 0.000 0.478 233 F N 1.392 121.401 119.950 0.098 0.000 2.146 233 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 233 F C 2.013 177.914 175.800 0.168 0.000 1.096 233 F CA 0.619 58.688 58.000 0.116 0.000 1.275 233 F CB -0.951 38.217 39.000 0.281 0.000 1.008 233 F HN -0.093 nan 8.300 nan 0.000 0.480 234 D N 0.179 120.783 120.400 0.340 0.000 2.123 234 D HA -0.167 4.472 4.640 -0.001 0.000 0.196 234 D C 1.869 178.295 176.300 0.210 0.000 0.992 234 D CA 1.163 55.325 54.000 0.269 0.000 0.833 234 D CB -0.640 40.274 40.800 0.189 0.000 0.954 234 D HN 0.187 nan 8.370 nan 0.000 0.455 235 N N 0.736 119.526 118.700 0.150 0.000 2.149 235 N HA -0.115 4.625 4.740 -0.001 0.000 0.188 235 N C 1.748 177.322 175.510 0.107 0.000 1.019 235 N CA 0.598 53.715 53.050 0.112 0.000 0.857 235 N CB -0.098 38.429 38.487 0.068 0.000 0.997 235 N HN 0.166 nan 8.380 nan 0.000 0.426 236 R N 0.575 121.136 120.500 0.102 0.000 2.092 236 R HA 0.080 4.419 4.340 -0.001 0.000 0.231 236 R C 2.180 178.524 176.300 0.073 0.000 1.119 236 R CA 0.691 56.819 56.100 0.048 0.000 0.970 236 R CB -0.461 29.824 30.300 -0.026 0.000 0.864 236 R HN 0.389 nan 8.270 nan 0.000 0.440 237 M N -0.056 119.634 119.600 0.149 0.000 2.099 237 M HA -0.135 4.345 4.480 -0.001 0.000 0.262 237 M C 2.351 178.814 176.300 0.272 0.000 1.067 237 M CA 1.331 56.750 55.300 0.199 0.000 1.124 237 M CB -0.362 32.454 32.600 0.360 0.000 1.353 237 M HN -0.140 nan 8.290 nan 0.000 0.410 238 V N 1.212 121.291 119.914 0.276 0.000 2.231 238 V HA -0.333 3.786 4.120 -0.001 0.000 0.248 238 V C 1.690 177.903 176.094 0.198 0.000 1.054 238 V CA 2.465 64.926 62.300 0.269 0.000 1.015 238 V CB -1.100 30.828 31.823 0.176 0.000 0.638 238 V HN 0.528 nan 8.190 nan 0.000 0.444 239 N N -0.827 117.949 118.700 0.127 0.000 2.205 239 N HA -0.244 4.495 4.740 -0.001 0.000 0.186 239 N C 1.834 177.387 175.510 0.072 0.000 1.015 239 N CA 1.415 54.513 53.050 0.080 0.000 0.862 239 N CB -0.287 38.231 38.487 0.052 0.000 0.986 239 N HN 0.724 nan 8.380 nan 0.000 0.429 240 H N -0.246 118.796 119.070 -0.046 0.000 2.357 240 H HA -0.035 4.520 4.556 -0.001 0.000 0.301 240 H C 1.288 176.540 175.328 -0.126 0.000 1.082 240 H CA 1.555 57.506 56.048 -0.162 0.000 1.342 240 H CB -0.191 29.366 29.762 -0.342 0.000 1.389 240 H HN 0.144 nan 8.280 nan 0.000 0.511 241 F N -0.139 119.832 119.950 0.035 0.000 2.456 241 F HA 0.059 4.586 4.527 -0.001 0.000 0.298 241 F C 2.280 178.138 175.800 0.096 0.000 1.104 241 F CA 0.476 58.542 58.000 0.111 0.000 1.435 241 F CB -0.292 38.921 39.000 0.356 0.000 1.078 241 F HN 0.216 nan 8.300 nan 0.000 0.546 242 I N -0.372 120.302 120.570 0.173 0.000 2.252 242 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 242 I C 2.612 178.767 176.117 0.063 0.000 1.102 242 I CA 1.204 62.539 61.300 0.060 0.000 1.385 242 I CB -0.633 37.376 38.000 0.014 0.000 1.064 242 I HN 0.085 nan 8.210 nan 0.000 0.414 243 A N 0.229 123.065 122.820 0.026 0.000 1.902 243 A HA -0.275 4.044 4.320 -0.001 0.000 0.217 243 A C 2.294 179.889 177.584 0.017 0.000 1.181 243 A CA 1.981 54.020 52.037 0.003 0.000 0.623 243 A CB -0.633 18.350 19.000 -0.029 0.000 0.818 243 A HN 0.508 nan 8.150 nan 0.000 0.443 244 E N -1.411 118.805 120.200 0.027 0.000 2.077 244 E HA -0.199 4.150 4.350 -0.001 0.000 0.193 244 E C 1.772 178.466 176.600 0.157 0.000 0.989 244 E CA 1.186 57.650 56.400 0.106 0.000 0.800 244 E CB -0.275 29.563 29.700 0.230 0.000 0.746 244 E HN 0.563 nan 8.360 nan 0.000 0.452 245 F N 1.632 121.588 119.950 0.010 0.000 2.126 245 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 245 F C 2.247 178.019 175.800 -0.047 0.000 1.096 245 F CA 1.711 59.627 58.000 -0.140 0.000 1.255 245 F CB 0.003 38.742 39.000 -0.436 0.000 0.997 245 F HN -0.099 nan 8.300 nan 0.000 0.479 246 K N -0.333 120.132 120.400 0.108 0.000 2.057 246 K HA -0.193 4.127 4.320 -0.001 0.000 0.207 246 K C 2.346 178.919 176.600 -0.044 0.000 1.049 246 K CA 1.333 57.642 56.287 0.037 0.000 0.931 246 K CB -0.154 32.368 32.500 0.037 0.000 0.714 246 K HN 0.220 nan 8.250 nan 0.000 0.440 247 R N 0.818 121.288 120.500 -0.050 0.000 2.082 247 R HA -0.147 4.192 4.340 -0.001 0.000 0.234 247 R C 2.236 178.443 176.300 -0.155 0.000 1.136 247 R CA 1.812 57.868 56.100 -0.072 0.000 0.935 247 R CB -0.113 30.160 30.300 -0.045 0.000 0.842 247 R HN 0.122 nan 8.270 nan 0.000 0.430 248 K N -0.945 119.292 120.400 -0.270 0.000 2.097 248 K HA -0.142 4.178 4.320 -0.001 0.000 0.206 248 K C 1.035 177.190 176.600 -0.741 0.000 1.049 248 K CA 1.518 57.482 56.287 -0.538 0.000 0.933 248 K CB -0.019 32.033 32.500 -0.746 0.000 0.717 248 K HN 0.449 nan 8.250 nan 0.000 0.442 249 H N 0.079 118.970 119.070 -0.299 0.000 2.916 249 H HA 0.150 4.706 4.556 -0.001 0.000 0.262 249 H C -0.580 174.669 175.328 -0.131 0.000 1.178 249 H CA -0.497 55.389 56.048 -0.270 0.000 1.090 249 H CB 0.683 30.138 29.762 -0.512 0.000 1.657 249 H HN 0.026 nan 8.280 nan 0.000 0.601 250 K N 0.455 120.839 120.400 -0.027 0.000 3.010 250 K HA -0.285 4.035 4.320 -0.001 0.000 0.255 250 K C -0.865 175.776 176.600 0.069 0.000 0.929 250 K CA 0.851 57.148 56.287 0.017 0.000 0.687 250 K CB -1.930 30.577 32.500 0.012 0.000 1.304 250 K HN 0.278 nan 8.250 nan 0.000 0.479 251 K N 1.462 121.932 120.400 0.116 0.000 2.450 251 K HA 0.208 4.528 4.320 -0.001 0.000 0.257 251 K C -1.054 175.596 176.600 0.084 0.000 0.953 251 K CA -0.477 55.906 56.287 0.161 0.000 0.844 251 K CB 1.456 34.163 32.500 0.346 0.000 1.103 251 K HN 0.244 nan 8.250 nan 0.000 0.429 252 D N 4.672 125.048 120.400 -0.039 0.000 2.339 252 D HA 0.068 4.708 4.640 -0.001 0.000 0.241 252 D C 0.706 176.804 176.300 -0.338 0.000 1.183 252 D CA -0.212 53.721 54.000 -0.112 0.000 0.859 252 D CB 0.790 41.557 40.800 -0.055 0.000 1.067 252 D HN 0.670 nan 8.370 nan 0.000 0.484 253 I N 1.079 121.363 120.570 -0.477 0.000 3.812 253 I HA -0.000 4.169 4.170 -0.001 0.000 0.320 253 I C 1.263 177.184 176.117 -0.326 0.000 1.276 253 I CA -0.358 60.517 61.300 -0.708 0.000 1.164 253 I CB 0.163 37.642 38.000 -0.868 0.000 1.009 253 I HN 0.031 nan 8.210 nan 0.000 0.431 254 S N 2.492 118.076 115.700 -0.193 0.000 2.387 254 S HA -0.220 4.249 4.470 -0.001 0.000 0.230 254 S C 1.747 176.317 174.600 -0.050 0.000 1.035 254 S CA 2.259 60.404 58.200 -0.092 0.000 1.014 254 S CB -0.326 62.842 63.200 -0.054 0.000 0.836 254 S HN 0.752 nan 8.310 nan 0.000 0.466 255 E N 2.234 122.410 120.200 -0.040 0.000 2.150 255 E HA -0.065 4.285 4.350 -0.001 0.000 0.193 255 E C 0.751 177.373 176.600 0.037 0.000 0.985 255 E CA 0.576 56.983 56.400 0.011 0.000 0.814 255 E CB -0.645 29.075 29.700 0.033 0.000 0.752 255 E HN 0.344 nan 8.360 nan 0.000 0.466 256 N N 1.332 120.061 118.700 0.048 0.000 2.402 256 N HA 0.009 4.748 4.740 -0.001 0.000 0.259 256 N C -0.128 175.410 175.510 0.047 0.000 1.167 256 N CA -0.001 53.102 53.050 0.089 0.000 0.949 256 N CB 0.587 39.194 38.487 0.200 0.000 1.212 256 N HN -0.025 nan 8.380 nan 0.000 0.493 257 K N 2.607 123.038 120.400 0.052 0.000 2.103 257 K HA -0.130 4.190 4.320 -0.001 0.000 0.207 257 K C 1.816 178.447 176.600 0.051 0.000 1.048 257 K CA 1.076 57.394 56.287 0.051 0.000 0.930 257 K CB 0.016 32.554 32.500 0.063 0.000 0.716 257 K HN 0.490 nan 8.250 nan 0.000 0.444 258 R N 0.659 121.190 120.500 0.053 0.000 2.070 258 R HA -0.105 4.235 4.340 -0.001 0.000 0.233 258 R C 2.193 178.514 176.300 0.036 0.000 1.137 258 R CA 1.547 57.676 56.100 0.048 0.000 0.945 258 R CB -0.364 29.964 30.300 0.047 0.000 0.845 258 R HN 0.213 nan 8.270 nan 0.000 0.430 259 A N 0.567 123.407 122.820 0.032 0.000 1.883 259 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 259 A C 2.322 179.891 177.584 -0.026 0.000 1.186 259 A CA 1.888 53.922 52.037 -0.004 0.000 0.624 259 A CB -0.754 18.232 19.000 -0.023 0.000 0.822 259 A HN 0.255 nan 8.150 nan 0.000 0.444 260 V N 0.069 119.972 119.914 -0.019 0.000 2.295 260 V HA -0.296 3.824 4.120 -0.001 0.000 0.246 260 V C 2.636 178.748 176.094 0.031 0.000 1.049 260 V CA 2.355 64.654 62.300 -0.002 0.000 1.024 260 V CB -0.867 30.961 31.823 0.008 0.000 0.648 260 V HN 0.553 nan 8.190 nan 0.000 0.447 261 R N -0.400 120.123 120.500 0.038 0.000 2.115 261 R HA -0.062 4.278 4.340 -0.001 0.000 0.230 261 R C 2.503 178.826 176.300 0.037 0.000 1.111 261 R CA 1.024 57.150 56.100 0.045 0.000 0.976 261 R CB -0.313 30.019 30.300 0.053 0.000 0.870 261 R HN 0.472 nan 8.270 nan 0.000 0.445 262 R N 0.376 120.896 120.500 0.032 0.000 2.090 262 R HA -0.071 4.268 4.340 -0.001 0.000 0.228 262 R C 2.224 178.547 176.300 0.037 0.000 1.110 262 R CA 0.834 56.952 56.100 0.030 0.000 0.973 262 R CB -0.358 29.959 30.300 0.030 0.000 0.869 262 R HN 0.124 nan 8.270 nan 0.000 0.440 263 L N 1.236 122.487 121.223 0.046 0.000 2.093 263 L HA -0.101 4.238 4.340 -0.001 0.000 0.208 263 L C 2.427 179.352 176.870 0.091 0.000 1.085 263 L CA 1.606 56.490 54.840 0.074 0.000 0.755 263 L CB -0.387 41.725 42.059 0.089 0.000 0.904 263 L HN -0.026 nan 8.230 nan 0.000 0.435 264 R N -1.275 119.277 120.500 0.086 0.000 2.081 264 R HA -0.148 4.191 4.340 -0.001 0.000 0.235 264 R C 1.949 178.294 176.300 0.076 0.000 1.131 264 R CA 1.938 58.095 56.100 0.096 0.000 0.960 264 R CB -0.313 30.034 30.300 0.077 0.000 0.856 264 R HN 0.415 nan 8.270 nan 0.000 0.436 265 T N 0.345 114.926 114.554 0.046 0.000 2.821 265 T HA -0.071 4.279 4.350 -0.001 0.000 0.267 265 T C 1.766 176.481 174.700 0.024 0.000 1.046 265 T CA 1.180 63.295 62.100 0.025 0.000 1.139 265 T CB -0.164 68.707 68.868 0.006 0.000 0.871 265 T HN 0.408 nan 8.240 nan 0.000 0.454 266 A N 0.557 123.391 122.820 0.022 0.000 1.898 266 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 266 A C 2.683 180.277 177.584 0.017 0.000 1.181 266 A CA 1.257 53.292 52.037 -0.004 0.000 0.620 266 A CB -1.268 17.713 19.000 -0.031 0.000 0.819 266 A HN 0.609 nan 8.150 nan 0.000 0.442 267 C N -0.972 118.375 119.300 0.078 0.000 2.436 267 C HA -0.084 4.375 4.460 -0.001 0.000 0.277 267 C C 2.704 177.763 174.990 0.115 0.000 1.241 267 C CA 1.167 60.275 59.018 0.150 0.000 1.721 267 C CB -0.945 26.945 27.740 0.250 0.000 2.043 267 C HN 0.696 nan 8.230 nan 0.000 0.472 268 E N 1.013 121.275 120.200 0.104 0.000 2.114 268 E HA -0.255 4.094 4.350 -0.001 0.000 0.199 268 E C 2.315 178.939 176.600 0.040 0.000 1.008 268 E CA 1.443 57.896 56.400 0.089 0.000 0.810 268 E CB -0.410 29.338 29.700 0.081 0.000 0.739 268 E HN 0.574 nan 8.360 nan 0.000 0.456 269 R N -0.386 120.125 120.500 0.018 0.000 2.092 269 R HA -0.048 4.291 4.340 -0.001 0.000 0.231 269 R C 2.304 178.583 176.300 -0.034 0.000 1.119 269 R CA 1.119 57.212 56.100 -0.012 0.000 0.970 269 R CB -0.174 30.115 30.300 -0.019 0.000 0.864 269 R HN 0.158 nan 8.270 nan 0.000 0.440 270 A N 1.211 124.014 122.820 -0.028 0.000 1.930 270 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 270 A C 2.027 179.541 177.584 -0.116 0.000 1.175 270 A CA 1.427 53.434 52.037 -0.049 0.000 0.627 270 A CB -0.421 18.577 19.000 -0.004 0.000 0.815 270 A HN 0.322 nan 8.150 nan 0.000 0.443 271 K N -0.173 120.150 120.400 -0.128 0.000 2.063 271 K HA -0.192 4.128 4.320 -0.001 0.000 0.208 271 K C 2.230 178.684 176.600 -0.244 0.000 1.048 271 K CA 1.580 57.686 56.287 -0.302 0.000 0.928 271 K CB -0.208 32.227 32.500 -0.109 0.000 0.713 271 K HN 0.465 nan 8.250 nan 0.000 0.442 272 R N -0.268 120.163 120.500 -0.115 0.000 2.096 272 R HA -0.073 4.266 4.340 -0.001 0.000 0.235 272 R C 2.332 178.574 176.300 -0.097 0.000 1.127 272 R CA 1.802 57.850 56.100 -0.086 0.000 0.968 272 R CB -0.441 29.824 30.300 -0.057 0.000 0.861 272 R HN 0.268 nan 8.270 nan 0.000 0.440 273 T N 1.569 116.064 114.554 -0.099 0.000 2.746 273 T HA -0.084 4.266 4.350 -0.001 0.000 0.267 273 T C 1.629 176.268 174.700 -0.101 0.000 1.039 273 T CA 0.819 62.868 62.100 -0.085 0.000 1.142 273 T CB -0.117 68.707 68.868 -0.074 0.000 0.866 273 T HN -0.004 nan 8.240 nan 0.000 0.444 274 L N 1.421 122.547 121.223 -0.161 0.000 2.265 274 L HA 0.032 4.371 4.340 -0.001 0.000 0.215 274 L C 2.464 179.253 176.870 -0.134 0.000 1.117 274 L CA 1.249 55.979 54.840 -0.184 0.000 0.782 274 L CB -1.062 40.767 42.059 -0.384 0.000 0.914 274 L HN 0.170 nan 8.230 nan 0.000 0.441 275 S N -2.321 113.306 115.700 -0.122 0.000 2.522 275 S HA -0.054 4.415 4.470 -0.001 0.000 0.227 275 S C 2.090 176.662 174.600 -0.048 0.000 0.986 275 S CA 1.054 59.211 58.200 -0.071 0.000 0.929 275 S CB 0.127 63.291 63.200 -0.059 0.000 0.769 275 S HN 0.465 nan 8.310 nan 0.000 0.529 276 S N -0.235 115.435 115.700 -0.050 0.000 2.731 276 S HA 0.313 4.782 4.470 -0.001 0.000 0.244 276 S C 0.699 175.281 174.600 -0.030 0.000 1.084 276 S CA -0.270 57.909 58.200 -0.035 0.000 0.877 276 S CB 0.229 63.408 63.200 -0.034 0.000 0.798 276 S HN 0.343 nan 8.310 nan 0.000 0.496 277 S N 0.982 116.660 115.700 -0.036 0.000 2.745 277 S HA 0.372 4.841 4.470 -0.001 0.000 0.292 277 S C 0.942 175.528 174.600 -0.023 0.000 1.133 277 S CA -0.110 58.074 58.200 -0.027 0.000 0.998 277 S CB 1.495 64.677 63.200 -0.030 0.000 1.087 277 S HN 0.572 nan 8.310 nan 0.000 0.551 278 T N -1.733 112.814 114.554 -0.012 0.000 3.107 278 T HA 0.211 4.561 4.350 -0.001 0.000 0.249 278 T C 0.158 174.861 174.700 0.005 0.000 1.096 278 T CA -0.131 61.969 62.100 0.000 0.000 1.012 278 T CB -0.441 68.430 68.868 0.006 0.000 0.977 278 T HN 0.730 nan 8.240 nan 0.000 0.527 279 Q N -0.396 119.402 119.800 -0.005 0.000 2.527 279 Q HA 0.712 5.052 4.340 -0.001 0.000 0.280 279 Q C -2.070 173.923 176.000 -0.012 0.000 0.977 279 Q CA -1.471 54.334 55.803 0.003 0.000 0.837 279 Q CB 1.457 30.205 28.738 0.016 0.000 1.454 279 Q HN 0.176 nan 8.270 nan 0.000 0.387 280 A N 1.024 123.839 122.820 -0.009 0.000 2.515 280 A HA 0.872 5.191 4.320 -0.001 0.000 0.296 280 A C -0.880 176.688 177.584 -0.027 0.000 1.094 280 A CA -0.319 51.701 52.037 -0.028 0.000 0.718 280 A CB 2.082 21.055 19.000 -0.045 0.000 1.307 280 A HN 0.952 nan 8.150 nan 0.000 0.408 281 S N 0.792 116.454 115.700 -0.063 0.000 2.549 281 S HA 0.751 5.221 4.470 -0.001 0.000 0.297 281 S C -0.520 173.981 174.600 -0.165 0.000 1.115 281 S CA -0.627 57.511 58.200 -0.103 0.000 1.059 281 S CB 1.075 64.209 63.200 -0.111 0.000 1.046 281 S HN 0.503 nan 8.310 nan 0.000 0.506 282 I N 2.392 122.812 120.570 -0.250 0.000 2.328 282 I HA 0.416 4.586 4.170 -0.001 0.000 0.287 282 I C 0.158 176.056 176.117 -0.366 0.000 1.012 282 I CA -0.099 61.003 61.300 -0.330 0.000 1.195 282 I CB 0.921 38.582 38.000 -0.565 0.000 1.350 282 I HN 0.833 nan 8.210 nan 0.000 0.464 283 E N 8.198 128.193 120.200 -0.342 0.000 2.207 283 E HA 0.460 4.810 4.350 -0.001 0.000 0.250 283 E C -1.258 175.187 176.600 -0.259 0.000 0.890 283 E CA -0.426 55.656 56.400 -0.530 0.000 0.749 283 E CB 1.320 30.637 29.700 -0.638 0.000 1.193 283 E HN 0.499 nan 8.360 nan 0.000 0.423 284 I N 3.353 123.899 120.570 -0.041 0.000 2.439 284 I HA 0.211 4.380 4.170 -0.001 0.000 0.283 284 I C -0.309 175.975 176.117 0.278 0.000 1.023 284 I CA -0.899 60.470 61.300 0.115 0.000 1.100 284 I CB 1.563 39.656 38.000 0.155 0.000 1.238 284 I HN 0.166 nan 8.210 nan 0.000 0.445 285 D N 4.342 124.876 120.400 0.224 0.000 2.351 285 D HA 0.040 4.680 4.640 -0.001 0.000 0.251 285 D C 0.610 177.001 176.300 0.152 0.000 1.137 285 D CA 0.604 54.742 54.000 0.229 0.000 0.879 285 D CB 1.248 42.146 40.800 0.163 0.000 1.181 285 D HN 0.555 nan 8.370 nan 0.000 0.448 286 S N 1.349 117.131 115.700 0.135 0.000 3.436 286 S HA -0.210 4.260 4.470 -0.001 0.000 0.393 286 S C 0.928 175.583 174.600 0.092 0.000 0.914 286 S CA -0.178 58.077 58.200 0.091 0.000 1.317 286 S CB -0.842 62.390 63.200 0.053 0.000 0.920 286 S HN 0.478 nan 8.310 nan 0.000 0.564 287 L N 2.833 124.132 121.223 0.126 0.000 1.988 287 L HA 0.327 4.667 4.340 -0.001 0.000 0.207 287 L C 0.525 177.422 176.870 0.045 0.000 1.071 287 L CA 1.970 56.843 54.840 0.056 0.000 0.744 287 L CB -0.094 41.961 42.059 -0.007 0.000 0.893 287 L HN 0.746 nan 8.230 nan 0.000 0.433 288 Y N 0.015 120.247 120.300 -0.114 0.000 2.477 288 Y HA 0.390 4.940 4.550 -0.001 0.000 0.347 288 Y C 0.634 176.537 175.900 0.004 0.000 0.981 288 Y CA -1.174 56.867 58.100 -0.097 0.000 1.033 288 Y CB 1.154 39.498 38.460 -0.194 0.000 1.245 288 Y HN 0.416 nan 8.280 nan 0.000 0.455 289 E N 2.460 122.424 120.200 -0.394 0.000 3.221 289 E HA -0.281 4.069 4.350 -0.001 0.000 0.410 289 E C 0.400 176.943 176.600 -0.096 0.000 1.531 289 E CA 1.629 57.874 56.400 -0.258 0.000 1.285 289 E CB -1.498 28.108 29.700 -0.156 0.000 1.542 289 E HN 0.967 nan 8.360 nan 0.000 0.482 290 G N 0.859 109.636 108.800 -0.039 0.000 4.110 290 G HA2 0.489 4.449 3.960 -0.001 0.000 0.292 290 G HA3 0.489 4.449 3.960 -0.001 0.000 0.292 290 G C 0.217 175.122 174.900 0.008 0.000 1.020 290 G CA -0.242 44.851 45.100 -0.012 0.000 0.808 290 G HN 0.143 nan 8.290 nan 0.000 0.474 291 I N 2.178 122.768 120.570 0.034 0.000 2.337 291 I HA 0.181 4.350 4.170 -0.001 0.000 0.291 291 I C -0.569 175.616 176.117 0.113 0.000 1.046 291 I CA -0.695 60.612 61.300 0.012 0.000 1.324 291 I CB 0.962 38.914 38.000 -0.079 0.000 1.409 291 I HN -0.036 nan 8.210 nan 0.000 0.494 292 D N 6.104 126.548 120.400 0.073 0.000 2.345 292 D HA 0.115 4.755 4.640 -0.001 0.000 0.247 292 D C -0.605 175.912 176.300 0.361 0.000 1.108 292 D CA 0.190 54.286 54.000 0.161 0.000 0.894 292 D CB 1.379 42.128 40.800 -0.084 0.000 1.203 292 D HN 0.196 nan 8.370 nan 0.000 0.430 293 F N 3.304 123.453 119.950 0.330 0.000 2.359 293 F HA 0.225 4.752 4.527 -0.001 0.000 0.369 293 F C -1.443 174.627 175.800 0.450 0.000 1.084 293 F CA -1.062 57.164 58.000 0.377 0.000 1.096 293 F CB 0.051 39.259 39.000 0.347 0.000 1.335 293 F HN 0.096 nan 8.300 nan 0.000 0.457 294 Y N 3.576 123.848 120.300 -0.048 0.000 2.328 294 Y HA 0.599 5.148 4.550 -0.000 0.000 0.337 294 Y C 0.617 176.340 175.900 -0.294 0.000 0.966 294 Y CA -0.893 57.105 58.100 -0.169 0.000 1.136 294 Y CB 1.596 40.032 38.460 -0.041 0.000 1.170 294 Y HN 0.580 nan 8.280 nan 0.000 0.470 295 T N 0.984 115.365 114.554 -0.287 0.000 2.630 295 T HA 0.781 5.130 4.350 -0.001 0.000 0.300 295 T C -1.302 173.299 174.700 -0.165 0.000 1.261 295 T CA -0.166 61.789 62.100 -0.242 0.000 1.060 295 T CB 0.932 69.546 68.868 -0.423 0.000 1.670 295 T HN 0.651 nan 8.240 nan 0.000 0.473 296 S N -0.135 115.554 115.700 -0.017 0.000 2.615 296 S HA 0.749 5.219 4.470 -0.001 0.000 0.268 296 S C -2.017 172.720 174.600 0.230 0.000 1.146 296 S CA -0.857 57.376 58.200 0.054 0.000 0.818 296 S CB 0.772 63.986 63.200 0.023 0.000 1.111 296 S HN 0.896 nan 8.310 nan 0.000 0.465 297 I N 0.185 120.880 120.570 0.208 0.000 2.865 297 I HA 0.768 4.938 4.170 -0.001 0.000 0.302 297 I C 0.108 176.292 176.117 0.111 0.000 1.140 297 I CA -0.769 60.660 61.300 0.215 0.000 1.021 297 I CB 1.858 40.026 38.000 0.279 0.000 1.233 297 I HN 0.911 nan 8.210 nan 0.000 0.427 298 T N -0.839 113.767 114.554 0.087 0.000 2.943 298 T HA 0.481 4.831 4.350 -0.001 0.000 0.284 298 T C 0.828 175.577 174.700 0.083 0.000 1.015 298 T CA -0.695 61.442 62.100 0.062 0.000 1.042 298 T CB 1.893 70.790 68.868 0.047 0.000 1.055 298 T HN 0.827 nan 8.240 nan 0.000 0.500 299 R N 0.542 121.085 120.500 0.071 0.000 2.096 299 R HA -0.075 4.265 4.340 -0.001 0.000 0.235 299 R C 2.405 178.796 176.300 0.152 0.000 1.127 299 R CA 1.544 57.715 56.100 0.118 0.000 0.968 299 R CB -0.992 29.351 30.300 0.072 0.000 0.861 299 R HN 0.829 nan 8.270 nan 0.000 0.440 300 A N 1.248 124.116 122.820 0.080 0.000 1.883 300 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 300 A C 2.219 179.814 177.584 0.018 0.000 1.186 300 A CA 1.360 53.425 52.037 0.046 0.000 0.624 300 A CB -0.560 18.454 19.000 0.023 0.000 0.822 300 A HN 0.295 nan 8.150 nan 0.000 0.444 301 R N -2.016 118.490 120.500 0.009 0.000 2.092 301 R HA -0.116 4.223 4.340 -0.001 0.000 0.231 301 R C 1.997 178.244 176.300 -0.088 0.000 1.119 301 R CA 1.493 57.552 56.100 -0.068 0.000 0.970 301 R CB -0.596 29.643 30.300 -0.101 0.000 0.864 301 R HN 0.623 nan 8.270 nan 0.000 0.440 302 F N 2.329 122.207 119.950 -0.119 0.000 2.095 302 F HA -0.211 4.315 4.527 -0.001 0.000 0.298 302 F C 1.897 177.619 175.800 -0.130 0.000 1.104 302 F CA 1.714 59.650 58.000 -0.106 0.000 1.232 302 F CB -0.167 38.822 39.000 -0.018 0.000 0.987 302 F HN 0.015 nan 8.300 nan 0.000 0.475 303 E N -0.206 119.925 120.200 -0.115 0.000 2.077 303 E HA -0.265 4.085 4.350 -0.001 0.000 0.193 303 E C 1.992 178.395 176.600 -0.329 0.000 0.989 303 E CA 1.506 57.798 56.400 -0.180 0.000 0.800 303 E CB -0.259 29.473 29.700 0.053 0.000 0.746 303 E HN 0.653 nan 8.360 nan 0.000 0.452 304 E N 1.212 121.272 120.200 -0.233 0.000 2.152 304 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 304 E C 1.904 178.322 176.600 -0.303 0.000 0.983 304 E CA 0.827 57.091 56.400 -0.226 0.000 0.818 304 E CB -0.565 29.049 29.700 -0.143 0.000 0.758 304 E HN 0.230 nan 8.360 nan 0.000 0.467 305 L N 0.040 121.043 121.223 -0.368 0.000 2.131 305 L HA -0.079 4.260 4.340 -0.001 0.000 0.210 305 L C 0.991 177.586 176.870 -0.458 0.000 1.092 305 L CA 1.586 56.206 54.840 -0.367 0.000 0.759 305 L CB -0.330 41.508 42.059 -0.370 0.000 0.903 305 L HN 0.198 nan 8.230 nan 0.000 0.435 306 N N -1.143 117.105 118.700 -0.755 0.000 2.204 306 N HA 0.187 4.927 4.740 -0.001 0.000 0.219 306 N C 1.519 176.388 175.510 -1.069 0.000 1.151 306 N CA 0.442 52.873 53.050 -1.032 0.000 0.867 306 N CB 0.518 37.937 38.487 -1.779 0.000 1.043 306 N HN 0.123 nan 8.380 nan 0.000 0.516 307 A N 2.034 124.469 122.820 -0.641 0.000 1.881 307 A HA -0.313 4.006 4.320 -0.001 0.000 0.219 307 A C 1.943 179.400 177.584 -0.211 0.000 1.215 307 A CA 2.258 54.087 52.037 -0.348 0.000 0.648 307 A CB -0.686 18.193 19.000 -0.202 0.000 0.832 307 A HN 0.538 nan 8.150 nan 0.000 0.455 308 D N -0.378 119.913 120.400 -0.182 0.000 2.123 308 D HA -0.170 4.470 4.640 -0.001 0.000 0.196 308 D C 1.773 178.039 176.300 -0.057 0.000 0.992 308 D CA 1.519 55.464 54.000 -0.093 0.000 0.833 308 D CB -0.601 40.152 40.800 -0.079 0.000 0.954 308 D HN 0.284 nan 8.370 nan 0.000 0.455 309 L N -0.016 121.146 121.223 -0.101 0.000 2.017 309 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 309 L C 2.586 179.553 176.870 0.162 0.000 1.073 309 L CA 1.108 55.966 54.840 0.030 0.000 0.745 309 L CB -1.197 40.909 42.059 0.078 0.000 0.894 309 L HN -0.034 nan 8.230 nan 0.000 0.432 310 F N -0.047 119.841 119.950 -0.104 0.000 2.075 310 F HA -0.177 4.350 4.527 -0.001 0.000 0.297 310 F C 2.782 178.538 175.800 -0.072 0.000 1.113 310 F CA 1.261 59.182 58.000 -0.131 0.000 1.218 310 F CB -1.155 37.721 39.000 -0.207 0.000 0.984 310 F HN 0.115 nan 8.300 nan 0.000 0.472 311 R N 0.296 120.881 120.500 0.141 0.000 2.083 311 R HA -0.126 4.214 4.340 -0.001 0.000 0.237 311 R C 2.444 178.773 176.300 0.048 0.000 1.137 311 R CA 1.488 57.627 56.100 0.064 0.000 0.951 311 R CB -0.945 29.374 30.300 0.031 0.000 0.851 311 R HN 0.349 nan 8.270 nan 0.000 0.434 312 G N -0.956 107.876 108.800 0.054 0.000 2.501 312 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.220 312 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.220 312 G C 1.241 176.196 174.900 0.090 0.000 1.114 312 G CA 1.118 46.253 45.100 0.059 0.000 0.757 312 G HN 0.332 nan 8.290 nan 0.000 0.559 313 T N 0.885 115.488 114.554 0.080 0.000 2.849 313 T HA -0.041 4.309 4.350 -0.001 0.000 0.270 313 T C 2.310 177.159 174.700 0.249 0.000 1.066 313 T CA 0.727 62.885 62.100 0.097 0.000 1.130 313 T CB -0.155 68.714 68.868 0.002 0.000 0.864 313 T HN 0.255 nan 8.240 nan 0.000 0.481 314 L N 0.301 121.561 121.223 0.062 0.000 2.313 314 L HA -0.012 4.327 4.340 -0.001 0.000 0.214 314 L C 2.365 179.164 176.870 -0.117 0.000 1.119 314 L CA 0.598 55.354 54.840 -0.141 0.000 0.809 314 L CB -0.410 41.450 42.059 -0.332 0.000 0.933 314 L HN 0.103 nan 8.230 nan 0.000 0.449 315 D N 0.579 120.982 120.400 0.005 0.000 2.092 315 D HA -0.137 4.503 4.640 -0.001 0.000 0.193 315 D C -0.378 175.943 176.300 0.034 0.000 0.994 315 D CA 1.509 55.520 54.000 0.020 0.000 0.828 315 D CB -1.194 39.635 40.800 0.048 0.000 0.963 315 D HN 0.199 nan 8.370 nan 0.000 0.450 316 P HA -0.055 nan 4.420 nan 0.000 0.220 316 P C 1.595 178.903 177.300 0.014 0.000 1.148 316 P CA 0.526 63.644 63.100 0.030 0.000 0.803 316 P CB 0.234 31.930 31.700 -0.006 0.000 0.782 317 V N 0.136 120.077 119.914 0.045 0.000 2.307 317 V HA -0.233 3.887 4.120 -0.001 0.000 0.245 317 V C 2.268 178.393 176.094 0.053 0.000 1.045 317 V CA 1.767 64.100 62.300 0.055 0.000 1.024 317 V CB -1.048 30.758 31.823 -0.028 0.000 0.651 317 V HN 0.186 nan 8.190 nan 0.000 0.449 318 E N 0.153 120.348 120.200 -0.008 0.000 2.051 318 E HA -0.301 4.049 4.350 -0.001 0.000 0.192 318 E C 2.233 178.880 176.600 0.079 0.000 0.991 318 E CA 1.567 58.022 56.400 0.092 0.000 0.799 318 E CB -0.155 29.590 29.700 0.076 0.000 0.748 318 E HN 0.444 nan 8.360 nan 0.000 0.449 319 K N 1.181 121.608 120.400 0.045 0.000 2.032 319 K HA -0.165 4.154 4.320 -0.001 0.000 0.209 319 K C 1.943 178.567 176.600 0.040 0.000 1.048 319 K CA 1.530 57.838 56.287 0.035 0.000 0.927 319 K CB -0.368 32.141 32.500 0.015 0.000 0.712 319 K HN 0.099 nan 8.250 nan 0.000 0.441 320 A N 0.471 123.316 122.820 0.041 0.000 1.908 320 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 320 A C 2.023 179.651 177.584 0.074 0.000 1.181 320 A CA 1.514 53.579 52.037 0.048 0.000 0.627 320 A CB -0.698 18.332 19.000 0.049 0.000 0.818 320 A HN 0.299 nan 8.150 nan 0.000 0.445 321 L N 0.429 121.716 121.223 0.107 0.000 1.970 321 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 321 L C 2.791 179.707 176.870 0.077 0.000 1.071 321 L CA 2.520 57.430 54.840 0.116 0.000 0.751 321 L CB -1.142 41.013 42.059 0.160 0.000 0.889 321 L HN 0.692 nan 8.230 nan 0.000 0.432 322 R N -0.861 119.679 120.500 0.067 0.000 2.105 322 R HA -0.167 4.172 4.340 -0.001 0.000 0.239 322 R C 1.669 177.992 176.300 0.038 0.000 1.135 322 R CA 1.806 57.935 56.100 0.048 0.000 0.967 322 R CB -0.748 29.578 30.300 0.042 0.000 0.861 322 R HN 0.277 nan 8.270 nan 0.000 0.442 323 D N 1.341 121.763 120.400 0.038 0.000 2.117 323 D HA -0.064 4.576 4.640 -0.001 0.000 0.198 323 D C 1.876 178.196 176.300 0.033 0.000 0.982 323 D CA 1.809 55.828 54.000 0.031 0.000 0.828 323 D CB -0.260 40.557 40.800 0.027 0.000 0.967 323 D HN 0.464 nan 8.370 nan 0.000 0.464 324 A N 0.420 123.264 122.820 0.039 0.000 2.209 324 A HA -0.086 4.233 4.320 -0.001 0.000 0.212 324 A C 0.558 178.161 177.584 0.033 0.000 1.158 324 A CA 0.503 52.563 52.037 0.038 0.000 0.742 324 A CB -0.133 18.895 19.000 0.045 0.000 0.790 324 A HN 0.040 nan 8.150 nan 0.000 0.472 325 K N -1.583 118.837 120.400 0.033 0.000 3.125 325 K HA -0.152 4.168 4.320 -0.001 0.000 0.268 325 K C -0.677 175.939 176.600 0.026 0.000 1.078 325 K CA 0.811 57.114 56.287 0.028 0.000 0.775 325 K CB -2.465 30.049 32.500 0.023 0.000 1.253 325 K HN 0.564 nan 8.250 nan 0.000 0.486 326 L N -0.417 120.826 121.223 0.034 0.000 2.333 326 L HA 0.463 4.803 4.340 -0.001 0.000 0.263 326 L C 0.210 177.104 176.870 0.040 0.000 1.014 326 L CA -1.155 53.703 54.840 0.029 0.000 0.820 326 L CB 1.982 44.056 42.059 0.026 0.000 1.352 326 L HN 0.006 nan 8.230 nan 0.000 0.421 327 D N -0.259 120.158 120.400 0.028 0.000 2.326 327 D HA 0.252 4.892 4.640 -0.001 0.000 0.251 327 D C 0.726 177.056 176.300 0.049 0.000 1.023 327 D CA -0.454 53.560 54.000 0.022 0.000 0.966 327 D CB 1.544 42.346 40.800 0.002 0.000 1.156 327 D HN 0.364 nan 8.370 nan 0.000 0.494 328 K N 0.029 120.444 120.400 0.025 0.000 2.089 328 K HA -0.182 4.138 4.320 -0.001 0.000 0.210 328 K C 1.887 178.576 176.600 0.148 0.000 1.048 328 K CA 1.775 58.125 56.287 0.105 0.000 0.926 328 K CB -0.292 32.116 32.500 -0.153 0.000 0.714 328 K HN 0.521 nan 8.250 nan 0.000 0.448 329 S N 0.980 116.710 115.700 0.049 0.000 2.469 329 S HA -0.163 4.307 4.470 -0.001 0.000 0.238 329 S C 1.754 176.360 174.600 0.011 0.000 0.998 329 S CA 0.910 59.132 58.200 0.037 0.000 0.957 329 S CB -0.165 63.044 63.200 0.016 0.000 0.764 329 S HN 0.332 nan 8.310 nan 0.000 0.514 330 Q N 0.553 120.343 119.800 -0.018 0.000 2.389 330 Q HA 0.235 4.575 4.340 -0.001 0.000 0.204 330 Q C 0.435 176.239 176.000 -0.326 0.000 0.944 330 Q CA 0.201 55.935 55.803 -0.115 0.000 0.908 330 Q CB -0.323 28.374 28.738 -0.069 0.000 1.002 330 Q HN 0.876 nan 8.270 nan 0.000 0.493 331 I N -1.858 118.600 120.570 -0.187 0.000 2.396 331 I HA 0.077 4.246 4.170 -0.001 0.000 0.289 331 I C 0.478 176.436 176.117 -0.267 0.000 1.056 331 I CA 0.020 61.164 61.300 -0.260 0.000 1.365 331 I CB 0.845 38.766 38.000 -0.131 0.000 1.407 331 I HN -0.015 nan 8.210 nan 0.000 0.509 332 H N 3.101 122.139 119.070 -0.054 0.000 2.403 332 H HA 0.240 4.795 4.556 -0.001 0.000 0.298 332 H C -0.188 175.082 175.328 -0.097 0.000 1.059 332 H CA 0.900 56.910 56.048 -0.063 0.000 1.363 332 H CB 0.248 29.982 29.762 -0.047 0.000 1.410 332 H HN 0.652 nan 8.280 nan 0.000 0.528 333 D N 0.183 120.572 120.400 -0.018 0.000 2.671 333 D HA 0.371 5.011 4.640 -0.001 0.000 0.232 333 D C -0.715 175.489 176.300 -0.159 0.000 1.114 333 D CA -0.425 53.520 54.000 -0.090 0.000 0.858 333 D CB 3.128 43.891 40.800 -0.062 0.000 1.544 333 D HN 0.026 nan 8.370 nan 0.000 0.471 334 I N 1.407 121.854 120.570 -0.204 0.000 2.447 334 I HA 0.280 4.449 4.170 -0.001 0.000 0.287 334 I C -0.252 175.762 176.117 -0.171 0.000 1.023 334 I CA -1.108 60.065 61.300 -0.211 0.000 1.083 334 I CB 2.179 39.995 38.000 -0.308 0.000 1.245 334 I HN 0.051 nan 8.210 nan 0.000 0.434 335 V N 6.427 126.290 119.914 -0.085 0.000 2.540 335 V HA 0.606 4.725 4.120 -0.001 0.000 0.302 335 V C -0.793 175.346 176.094 0.075 0.000 1.035 335 V CA -0.573 61.686 62.300 -0.068 0.000 0.873 335 V CB 1.877 33.689 31.823 -0.018 0.000 0.992 335 V HN 0.591 nan 8.190 nan 0.000 0.428 336 L N 5.675 126.950 121.223 0.088 0.000 2.292 336 L HA 0.733 5.072 4.340 -0.001 0.000 0.284 336 L C -0.499 176.482 176.870 0.186 0.000 1.065 336 L CA -0.546 54.397 54.840 0.171 0.000 0.806 336 L CB 1.658 43.784 42.059 0.112 0.000 1.175 336 L HN 0.565 nan 8.230 nan 0.000 0.431 337 V N 1.504 121.542 119.914 0.207 0.000 2.841 337 V HA 0.897 5.017 4.120 -0.001 0.000 0.310 337 V C 0.065 176.243 176.094 0.141 0.000 1.090 337 V CA -0.439 61.948 62.300 0.145 0.000 0.930 337 V CB 1.846 33.737 31.823 0.115 0.000 1.014 337 V HN 0.990 nan 8.190 nan 0.000 0.425 338 G N 2.604 111.463 108.800 0.100 0.000 2.784 338 G HA2 0.240 4.200 3.960 -0.001 0.000 0.686 338 G HA3 0.240 4.200 3.960 -0.001 0.000 0.686 338 G C 0.635 175.585 174.900 0.083 0.000 1.156 338 G CA -0.072 45.084 45.100 0.092 0.000 0.757 338 G HN 1.424 nan 8.290 nan 0.000 0.642 339 G N 0.117 108.946 108.800 0.050 0.000 2.432 339 G HA2 0.019 3.979 3.960 -0.001 0.000 0.219 339 G HA3 0.019 3.979 3.960 -0.001 0.000 0.219 339 G C 2.014 176.958 174.900 0.074 0.000 1.135 339 G CA 2.011 47.124 45.100 0.022 0.000 0.767 339 G HN 1.351 nan 8.290 nan 0.000 0.550 340 S N 0.413 116.193 115.700 0.132 0.000 2.447 340 S HA -0.105 4.364 4.470 -0.001 0.000 0.233 340 S C 2.538 177.238 174.600 0.167 0.000 1.006 340 S CA 1.565 59.894 58.200 0.215 0.000 0.957 340 S CB -0.320 63.075 63.200 0.325 0.000 0.773 340 S HN 0.717 nan 8.310 nan 0.000 0.507 341 T N -0.007 114.641 114.554 0.156 0.000 3.113 341 T HA 0.094 4.444 4.350 -0.001 0.000 0.263 341 T C 1.412 176.142 174.700 0.049 0.000 1.143 341 T CA 0.355 62.539 62.100 0.139 0.000 1.090 341 T CB -0.229 68.766 68.868 0.211 0.000 0.922 341 T HN 0.267 nan 8.240 nan 0.000 0.521 342 R N 0.257 120.782 120.500 0.041 0.000 2.276 342 R HA 0.271 4.611 4.340 -0.001 0.000 0.203 342 R C 0.341 176.631 176.300 -0.016 0.000 1.017 342 R CA 0.154 56.259 56.100 0.009 0.000 1.010 342 R CB -0.291 30.012 30.300 0.005 0.000 0.900 342 R HN 0.479 nan 8.270 nan 0.000 0.469 343 I N 2.288 122.842 120.570 -0.027 0.000 2.517 343 I HA 0.006 4.175 4.170 -0.001 0.000 0.285 343 I C -1.508 174.542 176.117 -0.111 0.000 1.106 343 I CA -1.680 59.578 61.300 -0.070 0.000 1.402 343 I CB 1.078 38.993 38.000 -0.143 0.000 1.399 343 I HN -0.197 nan 8.210 nan 0.000 0.535 344 P HA -0.226 nan 4.420 nan 0.000 0.215 344 P C 1.523 178.764 177.300 -0.098 0.000 1.157 344 P CA 1.206 64.268 63.100 -0.063 0.000 0.874 344 P CB 0.197 31.881 31.700 -0.026 0.000 0.790 345 K N -0.141 120.186 120.400 -0.122 0.000 2.103 345 K HA -0.105 4.215 4.320 -0.001 0.000 0.207 345 K C 1.927 178.381 176.600 -0.244 0.000 1.048 345 K CA 1.391 57.591 56.287 -0.145 0.000 0.930 345 K CB -1.088 31.357 32.500 -0.092 0.000 0.716 345 K HN 0.081 nan 8.250 nan 0.000 0.444 346 I N 0.342 120.681 120.570 -0.385 0.000 2.353 346 I HA -0.263 3.907 4.170 -0.001 0.000 0.248 346 I C 2.221 178.195 176.117 -0.238 0.000 1.119 346 I CA 1.114 62.204 61.300 -0.350 0.000 1.417 346 I CB -0.203 37.580 38.000 -0.361 0.000 1.078 346 I HN 0.302 nan 8.210 nan 0.000 0.421 347 Q N 0.568 120.260 119.800 -0.180 0.000 2.119 347 Q HA -0.230 4.110 4.340 -0.001 0.000 0.201 347 Q C 2.204 178.145 176.000 -0.100 0.000 0.972 347 Q CA 1.246 56.967 55.803 -0.138 0.000 0.847 347 Q CB -0.109 28.574 28.738 -0.092 0.000 0.903 347 Q HN 0.408 nan 8.270 nan 0.000 0.433 348 K N 0.693 121.043 120.400 -0.083 0.000 2.002 348 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 348 K C 2.056 178.637 176.600 -0.031 0.000 1.048 348 K CA 0.833 57.093 56.287 -0.045 0.000 0.930 348 K CB -0.071 32.408 32.500 -0.035 0.000 0.714 348 K HN 0.053 nan 8.250 nan 0.000 0.438 349 L N 1.828 123.020 121.223 -0.053 0.000 2.013 349 L HA -0.202 4.138 4.340 -0.001 0.000 0.212 349 L C 2.231 179.102 176.870 0.002 0.000 1.073 349 L CA 1.547 56.370 54.840 -0.028 0.000 0.753 349 L CB -0.678 41.345 42.059 -0.060 0.000 0.890 349 L HN 0.313 nan 8.230 nan 0.000 0.432 350 L N -1.450 119.737 121.223 -0.060 0.000 2.056 350 L HA -0.252 4.087 4.340 -0.001 0.000 0.207 350 L C 2.576 179.561 176.870 0.193 0.000 1.078 350 L CA 1.467 56.311 54.840 0.006 0.000 0.749 350 L CB -0.191 41.728 42.059 -0.233 0.000 0.901 350 L HN 0.451 nan 8.230 nan 0.000 0.433 351 Q N -0.253 119.599 119.800 0.086 0.000 2.084 351 Q HA -0.248 4.092 4.340 -0.001 0.000 0.202 351 Q C 1.647 177.716 176.000 0.115 0.000 0.978 351 Q CA 2.011 57.877 55.803 0.105 0.000 0.844 351 Q CB 0.150 28.905 28.738 0.028 0.000 0.898 351 Q HN 0.430 nan 8.270 nan 0.000 0.426 352 D N -0.325 120.124 120.400 0.081 0.000 2.117 352 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 352 D C 1.398 177.736 176.300 0.063 0.000 0.987 352 D CA 0.818 54.853 54.000 0.058 0.000 0.829 352 D CB -0.298 40.530 40.800 0.046 0.000 0.961 352 D HN 0.266 nan 8.370 nan 0.000 0.460 353 F N 0.064 119.974 119.950 -0.067 0.000 2.171 353 F HA -0.095 4.432 4.527 -0.001 0.000 0.300 353 F C 1.228 176.847 175.800 -0.302 0.000 1.090 353 F CA 0.986 58.871 58.000 -0.192 0.000 1.293 353 F CB -0.148 38.701 39.000 -0.253 0.000 1.013 353 F HN -0.171 nan 8.300 nan 0.000 0.486 354 F N 1.643 121.594 119.950 0.002 0.000 2.777 354 F HA 0.219 4.746 4.527 -0.001 0.000 0.291 354 F C 0.438 176.183 175.800 -0.090 0.000 1.187 354 F CA -0.328 57.618 58.000 -0.089 0.000 1.406 354 F CB -1.582 37.426 39.000 0.013 0.000 0.982 354 F HN -0.019 nan 8.300 nan 0.000 0.509 355 N N 0.561 119.250 118.700 -0.019 0.000 2.699 355 N HA -0.239 4.501 4.740 -0.001 0.000 0.256 355 N C 1.223 176.746 175.510 0.022 0.000 0.993 355 N CA 0.386 53.425 53.050 -0.018 0.000 0.759 355 N CB -1.098 37.359 38.487 -0.050 0.000 0.906 355 N HN 0.661 nan 8.380 nan 0.000 0.541 356 G N -0.757 108.067 108.800 0.040 0.000 2.179 356 G HA2 -0.420 3.539 3.960 -0.001 0.000 0.260 356 G HA3 -0.420 3.539 3.960 -0.001 0.000 0.260 356 G C 0.185 175.104 174.900 0.030 0.000 0.977 356 G CA 0.549 45.666 45.100 0.029 0.000 0.641 356 G HN 0.672 nan 8.290 nan 0.000 0.533 357 K N 1.313 121.746 120.400 0.055 0.000 2.527 357 K HA 0.286 4.606 4.320 -0.001 0.000 0.278 357 K C 0.510 177.102 176.600 -0.013 0.000 0.981 357 K CA 0.385 56.684 56.287 0.020 0.000 1.009 357 K CB 0.192 32.704 32.500 0.021 0.000 0.895 357 K HN 0.423 nan 8.250 nan 0.000 0.493 358 E N 3.025 123.203 120.200 -0.037 0.000 2.360 358 E HA 0.140 4.490 4.350 -0.001 0.000 0.269 358 E C -0.838 175.707 176.600 -0.091 0.000 1.022 358 E CA -0.454 55.913 56.400 -0.054 0.000 0.887 358 E CB 0.376 30.044 29.700 -0.052 0.000 0.990 358 E HN 0.217 nan 8.360 nan 0.000 0.426 359 L N 2.980 124.148 121.223 -0.092 0.000 2.325 359 L HA 0.247 4.587 4.340 -0.001 0.000 0.279 359 L C 0.037 176.816 176.870 -0.151 0.000 1.054 359 L CA -0.458 54.307 54.840 -0.124 0.000 0.804 359 L CB 0.805 42.804 42.059 -0.099 0.000 1.200 359 L HN 0.481 nan 8.230 nan 0.000 0.436 360 N N 4.008 122.566 118.700 -0.237 0.000 2.406 360 N HA 0.186 4.926 4.740 -0.001 0.000 0.251 360 N C 0.142 175.512 175.510 -0.233 0.000 1.069 360 N CA 0.016 52.828 53.050 -0.398 0.000 0.947 360 N CB 0.817 38.794 38.487 -0.851 0.000 1.111 360 N HN 0.584 nan 8.380 nan 0.000 0.497 361 K N -0.991 119.375 120.400 -0.057 0.000 2.817 361 K HA 0.097 4.416 4.320 -0.001 0.000 0.183 361 K C 0.526 177.193 176.600 0.112 0.000 1.145 361 K CA -0.314 56.018 56.287 0.075 0.000 1.114 361 K CB -0.273 32.238 32.500 0.019 0.000 0.767 361 K HN 0.218 nan 8.250 nan 0.000 0.453 362 S N 0.433 116.235 115.700 0.170 0.000 2.453 362 S HA 0.100 4.570 4.470 -0.001 0.000 0.231 362 S C 0.913 175.551 174.600 0.063 0.000 1.005 362 S CA 0.034 58.302 58.200 0.113 0.000 0.949 362 S CB -0.503 62.773 63.200 0.125 0.000 0.774 362 S HN 0.350 nan 8.310 nan 0.000 0.510 363 I N 2.830 123.429 120.570 0.048 0.000 2.353 363 I HA 0.229 4.399 4.170 -0.001 0.000 0.293 363 I C -0.463 175.641 176.117 -0.021 0.000 0.992 363 I CA -0.837 60.397 61.300 -0.110 0.000 1.268 363 I CB 0.729 38.442 38.000 -0.479 0.000 1.387 363 I HN 0.000 nan 8.210 nan 0.000 0.478 364 N N 8.249 126.943 118.700 -0.010 0.000 2.301 364 N HA -0.054 4.686 4.740 -0.001 0.000 0.267 364 N C -1.690 173.827 175.510 0.011 0.000 1.304 364 N CA -0.736 52.317 53.050 0.006 0.000 0.851 364 N CB 0.500 38.987 38.487 0.001 0.000 1.070 364 N HN 0.351 nan 8.380 nan 0.000 0.483 365 P HA -0.149 nan 4.420 nan 0.000 0.217 365 P C 0.494 177.819 177.300 0.041 0.000 1.148 365 P CA 1.183 64.318 63.100 0.059 0.000 0.828 365 P CB 0.197 31.945 31.700 0.080 0.000 0.783 366 D N -1.117 119.293 120.400 0.017 0.000 2.349 366 D HA -0.085 4.555 4.640 -0.001 0.000 0.224 366 D C 1.139 177.444 176.300 0.008 0.000 1.029 366 D CA 0.644 54.645 54.000 0.003 0.000 0.879 366 D CB -0.630 40.142 40.800 -0.046 0.000 0.906 366 D HN 0.285 nan 8.370 nan 0.000 0.528 367 E N -0.252 119.957 120.200 0.015 0.000 2.514 367 E HA 0.296 4.645 4.350 -0.001 0.000 0.215 367 E C 1.841 178.472 176.600 0.053 0.000 0.946 367 E CA 0.239 56.660 56.400 0.034 0.000 1.038 367 E CB 0.485 30.211 29.700 0.043 0.000 1.069 367 E HN 0.225 nan 8.360 nan 0.000 0.503 368 A N 1.301 124.125 122.820 0.006 0.000 1.917 368 A HA -0.187 4.133 4.320 -0.001 0.000 0.219 368 A C 2.401 179.990 177.584 0.009 0.000 1.182 368 A CA 1.469 53.476 52.037 -0.050 0.000 0.633 368 A CB -0.706 18.269 19.000 -0.041 0.000 0.819 368 A HN 0.113 nan 8.150 nan 0.000 0.448 369 V N -0.372 119.554 119.914 0.020 0.000 2.358 369 V HA -0.202 3.918 4.120 -0.001 0.000 0.246 369 V C 3.034 179.142 176.094 0.022 0.000 1.047 369 V CA 1.884 64.189 62.300 0.009 0.000 1.035 369 V CB -1.323 30.495 31.823 -0.010 0.000 0.658 369 V HN 0.627 nan 8.190 nan 0.000 0.452 370 A N -0.820 122.021 122.820 0.035 0.000 1.902 370 A HA -0.261 4.058 4.320 -0.001 0.000 0.217 370 A C 2.178 179.795 177.584 0.055 0.000 1.181 370 A CA 2.003 54.055 52.037 0.026 0.000 0.623 370 A CB -0.821 18.189 19.000 0.017 0.000 0.818 370 A HN 0.584 nan 8.150 nan 0.000 0.443 371 Y N 0.880 121.149 120.300 -0.052 0.000 2.081 371 Y HA -0.187 4.362 4.550 -0.000 0.000 0.280 371 Y C 2.539 178.409 175.900 -0.049 0.000 1.163 371 Y CA 1.672 59.740 58.100 -0.052 0.000 1.135 371 Y CB -0.890 37.516 38.460 -0.090 0.000 0.970 371 Y HN 0.231 nan 8.280 nan 0.000 0.498 372 G N -0.805 108.132 108.800 0.228 0.000 2.422 372 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 372 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 372 G C 1.797 176.712 174.900 0.025 0.000 1.146 372 G CA 0.920 46.089 45.100 0.116 0.000 0.769 372 G HN 0.614 nan 8.290 nan 0.000 0.547 373 A N 1.008 123.829 122.820 0.002 0.000 1.969 373 A HA 0.375 4.694 4.320 -0.001 0.000 0.218 373 A C 2.765 180.326 177.584 -0.038 0.000 1.169 373 A CA 1.937 53.955 52.037 -0.032 0.000 0.635 373 A CB -0.588 18.391 19.000 -0.035 0.000 0.810 373 A HN 0.676 nan 8.150 nan 0.000 0.445 374 A N -0.399 122.402 122.820 -0.032 0.000 1.898 374 A HA 0.017 4.336 4.320 -0.001 0.000 0.216 374 A C 2.208 179.754 177.584 -0.064 0.000 1.181 374 A CA 1.734 53.750 52.037 -0.035 0.000 0.620 374 A CB -0.883 18.087 19.000 -0.051 0.000 0.819 374 A HN 0.361 nan 8.150 nan 0.000 0.442 375 V N -0.182 119.674 119.914 -0.097 0.000 2.295 375 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 375 V C 2.745 178.693 176.094 -0.244 0.000 1.049 375 V CA 2.373 64.519 62.300 -0.257 0.000 1.024 375 V CB -0.827 30.917 31.823 -0.131 0.000 0.648 375 V HN 0.679 nan 8.190 nan 0.000 0.447 376 Q N 0.463 120.186 119.800 -0.128 0.000 2.084 376 Q HA -0.144 4.196 4.340 -0.001 0.000 0.202 376 Q C 2.128 178.069 176.000 -0.098 0.000 0.978 376 Q CA 2.151 57.892 55.803 -0.103 0.000 0.844 376 Q CB -0.645 28.048 28.738 -0.075 0.000 0.898 376 Q HN 0.607 nan 8.270 nan 0.000 0.426 377 A N 0.201 122.971 122.820 -0.084 0.000 1.902 377 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 377 A C 2.293 179.837 177.584 -0.067 0.000 1.181 377 A CA 1.945 53.947 52.037 -0.059 0.000 0.623 377 A CB -1.233 17.745 19.000 -0.037 0.000 0.818 377 A HN 0.516 nan 8.150 nan 0.000 0.443 378 A N 0.709 123.464 122.820 -0.109 0.000 1.883 378 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 378 A C 2.185 179.691 177.584 -0.129 0.000 1.186 378 A CA 1.755 53.721 52.037 -0.119 0.000 0.624 378 A CB -0.888 17.927 19.000 -0.308 0.000 0.822 378 A HN 1.087 nan 8.150 nan 0.000 0.444 379 I N -3.144 117.322 120.570 -0.174 0.000 2.394 379 I HA -0.115 4.055 4.170 -0.001 0.000 0.251 379 I C 1.715 177.794 176.117 -0.064 0.000 1.136 379 I CA 1.296 62.526 61.300 -0.117 0.000 1.425 379 I CB -0.274 37.656 38.000 -0.116 0.000 1.079 379 I HN 0.106 nan 8.210 nan 0.000 0.425 380 L N 1.078 122.266 121.223 -0.058 0.000 2.551 380 L HA 0.165 4.504 4.340 -0.001 0.000 0.228 380 L C 0.887 177.742 176.870 -0.025 0.000 1.153 380 L CA 0.689 55.508 54.840 -0.036 0.000 0.851 380 L CB -0.936 41.102 42.059 -0.035 0.000 0.959 380 L HN 0.320 nan 8.230 nan 0.000 0.451 381 S N 0.000 115.685 115.700 -0.025 0.000 2.498 381 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 381 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 381 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517