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 3fyj_1_X DATA FIRST_RESID 45 DATA SEQUENCE QFHVKSGLQI KKNAIIDDYK VTSQVLGLGI NGKVLQIFNK RTQEKFALKM DATA SEQUENCE LQDCPKARRE VELHWRASQC PHIVRIVDVY ENLYAGRKCL LIVMECLDGG DATA SEQUENCE ELFSRIQDRG DQAFTEREAS EIMKSIGEAI QYLHSINIAH RDVKPENLLY DATA SEQUENCE TSKRPNAILK LTDFGFAKET TSXXXXXXXX XXXXXXXXXX XXXXKYDKSC DATA SEQUENCE DMWSLGVIMY ILLCGYPPFY SXXXXXXXXX XXXXXXXGQY EFPNPEWSEV DATA SEQUENCE SEEVKMLIRN LLKTEPTQRM TITEFMNHPW IMQSTKVPQT PLHTSRVLKE DATA SEQUENCE DKERWEDVKE EMTSALATMR 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 45 Q HA 0.000 nan 4.340 nan 0.000 0.214 45 Q C 0.000 175.903 176.000 -0.162 0.000 1.003 45 Q CA 0.000 55.799 55.803 -0.007 0.000 1.022 45 Q CB 0.000 28.762 28.738 0.040 0.000 1.108 46 F N 1.232 120.764 119.950 -0.696 0.000 2.569 46 F HA 0.769 5.296 4.527 0.000 0.000 0.312 46 F C -1.351 173.978 175.800 -0.785 0.000 1.109 46 F CA -0.633 57.026 58.000 -0.567 0.000 0.919 46 F CB 1.462 40.321 39.000 -0.234 0.000 1.211 46 F HN 0.131 nan 8.300 nan 0.000 0.446 47 H N 3.390 122.302 119.070 -0.263 0.000 3.008 47 H HA 0.783 5.339 4.556 0.000 0.000 0.354 47 H C -1.066 174.157 175.328 -0.175 0.000 1.252 47 H CA -0.718 55.300 56.048 -0.051 0.000 1.117 47 H CB 1.996 31.739 29.762 -0.032 0.000 1.857 47 H HN 0.572 nan 8.280 nan 0.000 0.547 48 V N -1.868 118.129 119.914 0.138 0.000 3.130 48 V HA 0.743 4.863 4.120 0.000 0.000 0.308 48 V C -1.276 174.872 176.094 0.089 0.000 1.413 48 V CA -0.973 61.374 62.300 0.078 0.000 1.053 48 V CB 2.157 34.051 31.823 0.118 0.000 1.075 48 V HN 0.502 nan 8.190 nan 0.000 0.465 49 K N 0.985 121.431 120.400 0.077 0.000 2.306 49 K HA 0.787 5.107 4.320 0.000 0.000 0.236 49 K C 0.015 176.698 176.600 0.139 0.000 1.013 49 K CA 0.103 56.436 56.287 0.078 0.000 0.857 49 K CB 1.762 34.270 32.500 0.014 0.000 1.214 49 K HN 1.229 nan 8.250 nan 0.000 0.449 50 S N -0.523 115.283 115.700 0.177 0.000 2.589 50 S HA 0.438 4.908 4.470 0.000 0.000 0.265 50 S C 0.663 175.478 174.600 0.359 0.000 1.342 50 S CA -0.444 57.895 58.200 0.232 0.000 1.005 50 S CB 0.667 64.013 63.200 0.243 0.000 0.909 50 S HN 0.591 nan 8.310 nan 0.000 0.555 51 G N 0.449 109.400 108.800 0.252 0.000 2.599 51 G HA2 0.416 4.376 3.960 0.000 0.000 0.264 51 G HA3 0.416 4.376 3.960 0.000 0.000 0.264 51 G C -0.261 174.636 174.900 -0.005 0.000 1.200 51 G CA -0.920 44.312 45.100 0.219 0.000 0.896 51 G HN 0.783 nan 8.290 nan 0.000 0.536 52 L N 0.180 121.128 121.223 -0.458 0.000 2.426 52 L HA 0.416 4.756 4.340 0.000 0.000 0.271 52 L C -0.839 175.614 176.870 -0.695 0.000 1.169 52 L CA -0.166 53.874 54.840 -1.333 0.000 0.836 52 L CB 1.112 42.431 42.059 -1.233 0.000 1.112 52 L HN 0.622 nan 8.230 nan 0.000 0.465 53 Q N 5.449 124.817 119.800 -0.721 0.000 2.275 53 Q HA 0.462 4.802 4.340 0.000 0.000 0.266 53 Q C -0.988 174.786 176.000 -0.376 0.000 1.002 53 Q CA -0.512 55.041 55.803 -0.416 0.000 0.761 53 Q CB 1.597 30.141 28.738 -0.323 0.000 1.255 53 Q HN 0.438 nan 8.270 nan 0.000 0.446 54 I N 2.440 122.843 120.570 -0.278 0.000 2.269 54 I HA 0.236 4.406 4.170 0.000 0.000 0.293 54 I C 0.218 176.195 176.117 -0.234 0.000 1.106 54 I CA -0.454 60.699 61.300 -0.245 0.000 1.248 54 I CB -0.079 37.824 38.000 -0.163 0.000 1.444 54 I HN 0.568 nan 8.210 nan 0.000 0.497 55 K N 5.347 125.530 120.400 -0.362 0.000 2.355 55 K HA 0.113 4.433 4.320 0.000 0.000 0.270 55 K C 0.837 177.359 176.600 -0.129 0.000 1.003 55 K CA -0.134 55.954 56.287 -0.333 0.000 0.957 55 K CB 1.287 33.365 32.500 -0.703 0.000 0.939 55 K HN 0.314 nan 8.250 nan 0.000 0.482 56 K N 0.974 121.374 120.400 -0.000 0.000 2.412 56 K HA 0.013 4.333 4.320 0.000 0.000 0.202 56 K C -0.262 176.410 176.600 0.120 0.000 1.102 56 K CA 0.095 56.420 56.287 0.063 0.000 1.027 56 K CB -0.038 32.472 32.500 0.017 0.000 0.931 56 K HN 0.689 nan 8.250 nan 0.000 0.557 57 N N 1.506 120.299 118.700 0.155 0.000 2.468 57 N HA 0.191 4.931 4.740 0.000 0.000 0.265 57 N C -0.109 175.481 175.510 0.133 0.000 1.199 57 N CA -0.091 53.038 53.050 0.132 0.000 0.928 57 N CB 0.637 39.196 38.487 0.121 0.000 1.059 57 N HN 0.013 nan 8.380 nan 0.000 0.467 58 A N 3.260 126.101 122.820 0.035 0.000 2.567 58 A HA -0.141 4.179 4.320 0.000 0.000 0.263 58 A C 1.349 178.838 177.584 -0.159 0.000 1.030 58 A CA -0.140 51.868 52.037 -0.048 0.000 0.833 58 A CB -0.814 18.155 19.000 -0.051 0.000 0.924 58 A HN 1.015 nan 8.150 nan 0.000 0.518 59 I N 2.310 122.644 120.570 -0.392 0.000 2.561 59 I HA -0.290 3.880 4.170 0.000 0.000 0.263 59 I C 1.835 177.787 176.117 -0.276 0.000 1.171 59 I CA 1.565 62.436 61.300 -0.715 0.000 1.430 59 I CB 0.014 37.552 38.000 -0.770 0.000 1.105 59 I HN 0.825 nan 8.210 nan 0.000 0.453 60 I N 0.839 121.308 120.570 -0.170 0.000 2.756 60 I HA -0.251 3.919 4.170 0.000 0.000 0.262 60 I C 1.544 177.631 176.117 -0.050 0.000 1.225 60 I CA 1.468 62.716 61.300 -0.088 0.000 1.472 60 I CB -0.430 37.520 38.000 -0.084 0.000 1.094 60 I HN 0.239 nan 8.210 nan 0.000 0.454 61 D N 0.026 120.396 120.400 -0.050 0.000 2.249 61 D HA -0.079 4.561 4.640 0.000 0.000 0.205 61 D C 1.381 177.665 176.300 -0.027 0.000 0.962 61 D CA 0.928 54.914 54.000 -0.024 0.000 0.860 61 D CB -0.122 40.677 40.800 -0.003 0.000 0.955 61 D HN 0.365 nan 8.370 nan 0.000 0.505 62 D N -1.615 118.770 120.400 -0.025 0.000 2.423 62 D HA 0.086 4.726 4.640 0.000 0.000 0.212 62 D C -0.158 176.023 176.300 -0.199 0.000 1.060 62 D CA 0.368 54.339 54.000 -0.048 0.000 0.872 62 D CB 0.509 41.385 40.800 0.127 0.000 1.012 62 D HN 0.155 nan 8.370 nan 0.000 0.503 63 Y N -0.323 119.905 120.300 -0.121 0.000 2.638 63 Y HA 0.391 4.941 4.550 0.000 0.000 0.339 63 Y C -0.118 175.762 175.900 -0.033 0.000 1.084 63 Y CA -1.283 56.778 58.100 -0.066 0.000 1.068 63 Y CB 1.440 39.834 38.460 -0.110 0.000 1.294 63 Y HN -0.489 nan 8.280 nan 0.000 0.480 64 K N 1.766 122.296 120.400 0.217 0.000 2.307 64 K HA 0.611 4.931 4.320 0.000 0.000 0.263 64 K C -1.801 174.917 176.600 0.196 0.000 0.973 64 K CA -0.418 55.968 56.287 0.165 0.000 0.846 64 K CB 1.280 33.877 32.500 0.163 0.000 1.100 64 K HN 0.550 nan 8.250 nan 0.000 0.438 65 V N 4.042 124.017 119.914 0.101 0.000 2.439 65 V HA 0.186 4.306 4.120 0.000 0.000 0.282 65 V C 1.110 177.260 176.094 0.093 0.000 1.039 65 V CA -0.625 61.711 62.300 0.061 0.000 0.913 65 V CB 1.102 32.915 31.823 -0.016 0.000 0.983 65 V HN 0.989 nan 8.190 nan 0.000 0.460 66 T N 1.568 116.189 114.554 0.111 0.000 3.225 66 T HA 0.257 4.607 4.350 0.000 0.000 0.347 66 T C 0.982 175.723 174.700 0.068 0.000 1.254 66 T CA 0.346 62.523 62.100 0.129 0.000 0.950 66 T CB 0.819 69.787 68.868 0.166 0.000 1.873 66 T HN 0.865 nan 8.240 nan 0.000 0.563 67 S N -2.333 113.407 115.700 0.067 0.000 2.661 67 S HA 0.177 4.647 4.470 0.000 0.000 0.275 67 S C 0.456 175.085 174.600 0.048 0.000 1.075 67 S CA -0.348 57.881 58.200 0.050 0.000 1.251 67 S CB -0.636 62.593 63.200 0.047 0.000 1.167 67 S HN 0.732 nan 8.310 nan 0.000 0.648 68 Q N 2.666 122.502 119.800 0.061 0.000 2.362 68 Q HA 0.202 4.542 4.340 0.000 0.000 0.305 68 Q C -0.369 175.654 176.000 0.037 0.000 1.120 68 Q CA 0.091 55.928 55.803 0.057 0.000 1.011 68 Q CB 0.200 28.989 28.738 0.084 0.000 1.048 68 Q HN 0.421 nan 8.270 nan 0.000 0.386 69 V N 5.450 125.383 119.914 0.032 0.000 3.003 69 V HA 0.143 4.263 4.120 0.000 0.000 0.305 69 V C 0.894 177.001 176.094 0.020 0.000 1.078 69 V CA -0.035 62.280 62.300 0.025 0.000 1.083 69 V CB 1.105 32.945 31.823 0.027 0.000 1.039 69 V HN 0.842 nan 8.190 nan 0.000 0.481 70 L N 1.103 122.335 121.223 0.015 0.000 3.431 70 L HA 0.559 4.899 4.340 0.000 0.000 0.211 70 L C 1.259 178.142 176.870 0.022 0.000 1.345 70 L CA 0.218 55.066 54.840 0.015 0.000 2.093 70 L CB -0.072 41.989 42.059 0.002 0.000 2.118 70 L HN 0.768 nan 8.230 nan 0.000 0.867 71 G N 0.448 109.261 108.800 0.021 0.000 2.442 71 G HA2 0.429 4.389 3.960 0.000 0.000 0.249 71 G HA3 0.429 4.389 3.960 0.000 0.000 0.249 71 G C -0.564 174.354 174.900 0.029 0.000 1.263 71 G CA -0.184 44.933 45.100 0.030 0.000 0.846 71 G HN 0.216 nan 8.290 nan 0.000 0.555 72 L N 2.539 123.781 121.223 0.032 0.000 3.154 72 L HA 0.323 4.663 4.340 0.000 0.000 0.266 72 L C 1.485 178.375 176.870 0.033 0.000 1.300 72 L CA -0.237 54.622 54.840 0.031 0.000 1.028 72 L CB 0.364 42.441 42.059 0.030 0.000 1.412 72 L HN 0.605 nan 8.230 nan 0.000 0.564 73 G N 0.197 109.019 108.800 0.037 0.000 2.583 73 G HA2 0.266 4.226 3.960 0.000 0.000 0.275 73 G HA3 0.266 4.226 3.960 0.000 0.000 0.275 73 G C 1.300 176.227 174.900 0.045 0.000 1.342 73 G CA 0.050 45.174 45.100 0.040 0.000 1.030 73 G HN 0.378 nan 8.290 nan 0.000 0.520 74 I N -1.137 119.466 120.570 0.054 0.000 4.591 74 I HA -0.305 3.865 4.170 0.000 0.000 0.084 74 I C 0.580 176.736 176.117 0.066 0.000 0.669 74 I CA 1.717 63.061 61.300 0.073 0.000 0.708 74 I CB -0.746 37.322 38.000 0.113 0.000 0.599 74 I HN 0.348 nan 8.210 nan 0.000 0.247 75 N N 1.598 120.340 118.700 0.069 0.000 2.408 75 N HA 0.440 5.180 4.740 0.000 0.000 0.280 75 N C 0.031 175.564 175.510 0.039 0.000 1.002 75 N CA 0.427 53.508 53.050 0.051 0.000 0.907 75 N CB 1.639 40.159 38.487 0.055 0.000 1.161 75 N HN 0.945 nan 8.380 nan 0.000 0.488 76 G N 1.856 110.672 108.800 0.027 0.000 2.880 76 G HA2 -0.281 3.679 3.960 0.000 0.000 0.617 76 G HA3 -0.281 3.679 3.960 0.000 0.000 0.617 76 G C -0.364 174.553 174.900 0.028 0.000 1.493 76 G CA -0.183 44.932 45.100 0.025 0.000 0.916 76 G HN 0.525 nan 8.290 nan 0.000 0.553 77 K N -1.361 119.056 120.400 0.028 0.000 2.617 77 K HA 0.830 5.150 4.320 0.000 0.000 0.298 77 K C 0.193 176.806 176.600 0.020 0.000 0.984 77 K CA -0.342 55.961 56.287 0.026 0.000 1.299 77 K CB 0.403 32.919 32.500 0.027 0.000 1.608 77 K HN 0.778 nan 8.250 nan 0.000 0.730 78 V N 1.834 121.757 119.914 0.015 0.000 2.577 78 V HA 0.370 4.490 4.120 0.000 0.000 0.303 78 V C -1.434 174.657 176.094 -0.006 0.000 1.042 78 V CA -0.927 61.375 62.300 0.003 0.000 0.872 78 V CB 1.424 33.251 31.823 0.005 0.000 0.998 78 V HN 0.324 nan 8.190 nan 0.000 0.423 79 L N 3.318 124.528 121.223 -0.023 0.000 2.334 79 L HA 0.546 4.886 4.340 0.000 0.000 0.276 79 L C 0.173 176.996 176.870 -0.079 0.000 1.014 79 L CA -0.411 54.409 54.840 -0.033 0.000 0.815 79 L CB 1.507 43.549 42.059 -0.029 0.000 1.268 79 L HN 0.798 nan 8.230 nan 0.000 0.428 80 Q N 1.972 121.716 119.800 -0.093 0.000 2.315 80 Q HA 0.369 4.709 4.340 0.000 0.000 0.289 80 Q C -1.240 174.556 176.000 -0.340 0.000 1.044 80 Q CA 0.554 56.217 55.803 -0.233 0.000 0.920 80 Q CB 0.788 29.442 28.738 -0.139 0.000 1.214 80 Q HN 0.588 nan 8.270 nan 0.000 0.392 81 I N 3.504 123.742 120.570 -0.554 0.000 2.752 81 I HA 0.381 4.551 4.170 0.000 0.000 0.295 81 I C -1.681 174.142 176.117 -0.489 0.000 1.219 81 I CA -0.609 60.464 61.300 -0.378 0.000 1.030 81 I CB 1.547 39.456 38.000 -0.151 0.000 1.259 81 I HN 0.578 nan 8.210 nan 0.000 0.423 82 F N 5.268 125.385 119.950 0.278 0.000 2.495 82 F HA 0.448 4.975 4.527 0.000 0.000 0.327 82 F C 0.249 176.210 175.800 0.268 0.000 1.103 82 F CA -0.822 57.349 58.000 0.286 0.000 0.949 82 F CB 1.180 40.268 39.000 0.146 0.000 1.142 82 F HN 0.339 nan 8.300 nan 0.000 0.457 83 N N 3.291 122.200 118.700 0.349 0.000 2.470 83 N HA 0.084 4.824 4.740 0.000 0.000 0.268 83 N C 0.669 176.102 175.510 -0.128 0.000 1.136 83 N CA 0.144 53.073 53.050 -0.203 0.000 0.961 83 N CB 0.954 39.349 38.487 -0.153 0.000 1.067 83 N HN 0.691 nan 8.380 nan 0.000 0.468 84 K N 3.309 123.550 120.400 -0.265 0.000 1.977 84 K HA -0.186 4.134 4.320 0.000 0.000 0.218 84 K C 1.805 178.359 176.600 -0.077 0.000 1.051 84 K CA 1.253 57.471 56.287 -0.115 0.000 0.953 84 K CB -0.111 32.312 32.500 -0.128 0.000 0.727 84 K HN 0.541 nan 8.250 nan 0.000 0.445 85 R N 0.413 120.851 120.500 -0.102 0.000 2.171 85 R HA -0.211 4.129 4.340 0.000 0.000 0.226 85 R C 2.701 178.989 176.300 -0.020 0.000 1.113 85 R CA 2.787 58.854 56.100 -0.055 0.000 0.887 85 R CB -0.880 29.386 30.300 -0.058 0.000 0.830 85 R HN 0.517 nan 8.270 nan 0.000 0.432 86 T N -1.488 113.062 114.554 -0.006 0.000 2.720 86 T HA -0.191 4.159 4.350 0.000 0.000 0.268 86 T C 0.834 175.573 174.700 0.066 0.000 1.037 86 T CA 1.456 63.582 62.100 0.044 0.000 1.144 86 T CB -0.056 68.869 68.868 0.094 0.000 0.864 86 T HN 0.455 nan 8.240 nan 0.000 0.444 87 Q N 0.200 120.053 119.800 0.088 0.000 2.488 87 Q HA -0.110 4.230 4.340 0.000 0.000 0.279 87 Q C -0.621 175.503 176.000 0.206 0.000 1.174 87 Q CA 0.660 56.537 55.803 0.123 0.000 0.888 87 Q CB -1.638 27.131 28.738 0.050 0.000 1.254 87 Q HN 0.801 nan 8.270 nan 0.000 0.475 88 E N 1.324 121.702 120.200 0.297 0.000 2.212 88 E HA 0.397 4.747 4.350 0.000 0.000 0.270 88 E C -0.177 176.681 176.600 0.431 0.000 0.956 88 E CA -0.751 55.834 56.400 0.308 0.000 0.825 88 E CB 0.740 30.582 29.700 0.237 0.000 1.167 88 E HN 0.109 nan 8.360 nan 0.000 0.400 89 K N 2.373 122.910 120.400 0.229 0.000 2.185 89 K HA 0.352 4.672 4.320 0.000 0.000 0.271 89 K C -1.137 175.272 176.600 -0.318 0.000 1.013 89 K CA -0.120 56.139 56.287 -0.048 0.000 0.943 89 K CB 0.550 33.065 32.500 0.025 0.000 0.998 89 K HN 0.386 nan 8.250 nan 0.000 0.468 90 F N -0.429 119.359 119.950 -0.270 0.000 2.631 90 F HA 0.404 4.931 4.527 0.000 0.000 0.308 90 F C -0.411 175.279 175.800 -0.184 0.000 1.097 90 F CA -0.764 57.143 58.000 -0.155 0.000 0.952 90 F CB 2.215 41.166 39.000 -0.081 0.000 1.307 90 F HN 0.755 nan 8.300 nan 0.000 0.450 91 A N 2.420 125.305 122.820 0.107 0.000 2.388 91 A HA 0.619 4.939 4.320 0.000 0.000 0.257 91 A C -1.325 176.259 177.584 0.000 0.000 1.095 91 A CA -0.215 51.836 52.037 0.022 0.000 0.791 91 A CB 0.546 19.555 19.000 0.013 0.000 1.029 91 A HN 0.764 nan 8.150 nan 0.000 0.489 92 L N 1.669 122.864 121.223 -0.047 0.000 2.404 92 L HA 0.608 4.948 4.340 0.000 0.000 0.272 92 L C -0.477 176.365 176.870 -0.047 0.000 0.980 92 L CA -0.362 54.432 54.840 -0.077 0.000 0.836 92 L CB 1.540 43.531 42.059 -0.114 0.000 1.238 92 L HN 0.647 nan 8.230 nan 0.000 0.408 93 K N 5.343 125.715 120.400 -0.048 0.000 2.183 93 K HA 0.574 4.894 4.320 0.000 0.000 0.274 93 K C -0.924 175.668 176.600 -0.012 0.000 1.009 93 K CA -0.510 55.763 56.287 -0.024 0.000 0.888 93 K CB 0.976 33.453 32.500 -0.038 0.000 1.078 93 K HN 0.739 nan 8.250 nan 0.000 0.459 94 M N 5.446 125.053 119.600 0.012 0.000 2.180 94 M HA 0.322 4.802 4.480 0.000 0.000 0.350 94 M C -0.947 175.372 176.300 0.031 0.000 1.125 94 M CA -0.844 54.475 55.300 0.031 0.000 1.031 94 M CB 1.140 33.776 32.600 0.060 0.000 1.623 94 M HN 0.360 nan 8.290 nan 0.000 0.451 95 L N 2.393 123.635 121.223 0.032 0.000 2.362 95 L HA 0.278 4.618 4.340 0.000 0.000 0.271 95 L C 0.818 177.705 176.870 0.028 0.000 1.002 95 L CA -0.069 54.789 54.840 0.030 0.000 0.818 95 L CB 1.842 43.918 42.059 0.029 0.000 1.298 95 L HN 0.712 nan 8.230 nan 0.000 0.420 96 Q N 1.590 121.404 119.800 0.022 0.000 2.096 96 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 96 Q C -0.364 175.647 176.000 0.019 0.000 0.982 96 Q CA 1.821 57.633 55.803 0.015 0.000 0.850 96 Q CB 0.090 28.834 28.738 0.010 0.000 0.901 96 Q HN 0.628 nan 8.270 nan 0.000 0.422 97 D N -1.524 118.888 120.400 0.021 0.000 4.147 97 D HA -0.113 4.527 4.640 0.000 0.000 0.239 97 D C -1.702 174.606 176.300 0.014 0.000 1.075 97 D CA 0.763 54.773 54.000 0.018 0.000 1.089 97 D CB -1.438 39.373 40.800 0.018 0.000 0.799 97 D HN 0.424 nan 8.370 nan 0.000 0.371 98 C N 2.189 121.498 119.300 0.015 0.000 2.985 98 C HA 0.648 5.108 4.460 0.000 0.000 0.314 98 C C -1.056 173.942 174.990 0.013 0.000 1.215 98 C CA -1.505 57.520 59.018 0.012 0.000 1.414 98 C CB 1.309 29.055 27.740 0.011 0.000 1.842 98 C HN 0.246 nan 8.230 nan 0.000 0.477 99 P HA -0.298 nan 4.420 nan 0.000 0.226 99 P C 1.804 179.114 177.300 0.018 0.000 1.154 99 P CA 2.041 65.147 63.100 0.011 0.000 0.918 99 P CB 0.088 31.793 31.700 0.008 0.000 0.790 100 K N -0.555 119.855 120.400 0.017 0.000 1.972 100 K HA -0.236 4.084 4.320 0.000 0.000 0.227 100 K C 1.950 178.574 176.600 0.040 0.000 1.046 100 K CA 2.138 58.439 56.287 0.023 0.000 1.013 100 K CB -1.166 31.344 32.500 0.016 0.000 0.741 100 K HN 0.007 nan 8.250 nan 0.000 0.446 101 A N 1.693 124.539 122.820 0.045 0.000 1.881 101 A HA -0.268 4.052 4.320 0.000 0.000 0.219 101 A C 2.272 179.889 177.584 0.055 0.000 1.215 101 A CA 2.419 54.492 52.037 0.061 0.000 0.648 101 A CB -0.880 18.151 19.000 0.052 0.000 0.832 101 A HN 0.570 nan 8.150 nan 0.000 0.455 102 R N -1.226 119.295 120.500 0.035 0.000 2.226 102 R HA -0.216 4.124 4.340 0.000 0.000 0.246 102 R C 2.266 178.585 176.300 0.031 0.000 1.161 102 R CA 1.941 58.055 56.100 0.023 0.000 0.997 102 R CB -0.128 30.178 30.300 0.010 0.000 0.870 102 R HN 0.568 nan 8.270 nan 0.000 0.465 103 R N 0.068 120.596 120.500 0.046 0.000 2.123 103 R HA 0.043 4.383 4.340 0.000 0.000 0.209 103 R C 1.749 178.106 176.300 0.095 0.000 1.078 103 R CA 0.759 56.894 56.100 0.058 0.000 1.028 103 R CB 0.103 30.432 30.300 0.048 0.000 0.939 103 R HN 0.161 nan 8.270 nan 0.000 0.463 104 E N 0.376 120.639 120.200 0.105 0.000 2.108 104 E HA -0.255 4.095 4.350 0.000 0.000 0.203 104 E C 1.896 178.632 176.600 0.226 0.000 1.022 104 E CA 2.256 58.753 56.400 0.161 0.000 0.823 104 E CB -0.278 29.520 29.700 0.164 0.000 0.744 104 E HN 0.359 nan 8.360 nan 0.000 0.456 105 V N 0.006 120.020 119.914 0.167 0.000 2.261 105 V HA -0.234 3.886 4.120 0.000 0.000 0.246 105 V C 2.375 178.573 176.094 0.173 0.000 1.047 105 V CA 2.056 64.443 62.300 0.146 0.000 1.015 105 V CB -0.779 31.075 31.823 0.052 0.000 0.642 105 V HN 0.142 nan 8.190 nan 0.000 0.446 106 E N 0.871 121.144 120.200 0.121 0.000 2.136 106 E HA -0.265 4.085 4.350 0.000 0.000 0.202 106 E C 2.066 178.791 176.600 0.209 0.000 1.019 106 E CA 2.603 59.075 56.400 0.119 0.000 0.819 106 E CB -0.256 29.485 29.700 0.069 0.000 0.739 106 E HN 0.759 nan 8.360 nan 0.000 0.458 107 L N -1.039 120.312 121.223 0.213 0.000 2.044 107 L HA -0.121 4.219 4.340 0.000 0.000 0.205 107 L C 2.672 179.709 176.870 0.278 0.000 1.075 107 L CA 1.325 56.304 54.840 0.231 0.000 0.747 107 L CB -0.847 41.332 42.059 0.200 0.000 0.903 107 L HN 0.242 nan 8.230 nan 0.000 0.435 108 H N -0.432 118.754 119.070 0.194 0.000 2.330 108 H HA -0.334 4.222 4.556 0.000 0.000 0.290 108 H C 2.084 177.396 175.328 -0.025 0.000 1.111 108 H CA 2.624 58.614 56.048 -0.097 0.000 1.226 108 H CB -0.161 29.374 29.762 -0.379 0.000 1.355 108 H HN 0.434 nan 8.280 nan 0.000 0.485 109 W N 1.876 123.215 121.300 0.065 0.000 2.290 109 W HA -0.343 4.317 4.660 0.000 0.000 0.328 109 W C 2.171 178.709 176.519 0.032 0.000 1.272 109 W CA 2.174 59.530 57.345 0.017 0.000 1.262 109 W CB -0.337 29.131 29.460 0.012 0.000 1.151 109 W HN 0.275 nan 8.180 nan 0.000 0.473 110 R N 0.340 120.913 120.500 0.122 0.000 2.083 110 R HA -0.150 4.190 4.340 0.000 0.000 0.237 110 R C 2.532 178.805 176.300 -0.044 0.000 1.137 110 R CA 1.999 58.112 56.100 0.021 0.000 0.951 110 R CB -1.266 29.135 30.300 0.169 0.000 0.851 110 R HN 0.207 nan 8.270 nan 0.000 0.434 111 A N 1.447 124.266 122.820 -0.002 0.000 1.940 111 A HA -0.202 4.118 4.320 0.000 0.000 0.219 111 A C 2.264 179.670 177.584 -0.296 0.000 1.176 111 A CA 1.916 53.887 52.037 -0.110 0.000 0.631 111 A CB -0.665 18.417 19.000 0.136 0.000 0.814 111 A HN 0.459 nan 8.150 nan 0.000 0.446 112 S N -0.684 114.879 115.700 -0.228 0.000 2.399 112 S HA -0.221 4.249 4.470 0.000 0.000 0.231 112 S C 1.695 176.122 174.600 -0.289 0.000 1.022 112 S CA 1.174 59.232 58.200 -0.236 0.000 0.983 112 S CB -0.494 62.564 63.200 -0.237 0.000 0.803 112 S HN 0.512 nan 8.310 nan 0.000 0.480 113 Q N 0.688 120.295 119.800 -0.322 0.000 2.592 113 Q HA -0.071 4.269 4.340 0.000 0.000 0.219 113 Q C 0.869 176.755 176.000 -0.190 0.000 0.984 113 Q CA 0.533 56.203 55.803 -0.222 0.000 0.911 113 Q CB -1.257 27.421 28.738 -0.101 0.000 0.962 113 Q HN 0.766 nan 8.270 nan 0.000 0.532 114 C N 0.329 119.386 119.300 -0.405 0.000 2.401 114 C HA 0.356 4.816 4.460 0.000 0.000 0.365 114 C C -1.079 173.804 174.990 -0.178 0.000 1.250 114 C CA -2.041 56.749 59.018 -0.380 0.000 2.131 114 C CB 0.820 28.117 27.740 -0.739 0.000 2.445 114 C HN 0.206 nan 8.230 nan 0.000 0.550 115 P HA -0.164 nan 4.420 nan 0.000 0.201 115 P C 0.857 178.039 177.300 -0.197 0.000 1.046 115 P CA 1.979 64.974 63.100 -0.175 0.000 0.942 115 P CB -0.285 31.290 31.700 -0.209 0.000 0.733 116 H N -1.458 117.575 119.070 -0.062 0.000 2.568 116 H HA 0.082 4.638 4.556 0.000 0.000 0.281 116 H C 0.801 176.090 175.328 -0.065 0.000 1.028 116 H CA 0.076 56.083 56.048 -0.068 0.000 1.199 116 H CB -1.008 28.715 29.762 -0.065 0.000 1.352 116 H HN 0.140 nan 8.280 nan 0.000 0.605 117 I N 0.505 121.072 120.570 -0.004 0.000 2.392 117 I HA 0.046 4.216 4.170 0.000 0.000 0.295 117 I C 0.119 176.228 176.117 -0.013 0.000 0.985 117 I CA -0.951 60.356 61.300 0.012 0.000 1.221 117 I CB 1.951 39.933 38.000 -0.031 0.000 1.366 117 I HN -0.068 nan 8.210 nan 0.000 0.467 118 V N 7.414 127.355 119.914 0.044 0.000 2.644 118 V HA -0.041 4.079 4.120 0.000 0.000 0.305 118 V C 0.526 176.603 176.094 -0.028 0.000 1.053 118 V CA 0.417 62.728 62.300 0.018 0.000 1.186 118 V CB 0.514 32.375 31.823 0.064 0.000 0.895 118 V HN 0.743 nan 8.190 nan 0.000 0.490 119 R N 5.920 126.391 120.500 -0.047 0.000 2.312 119 R HA 0.501 4.841 4.340 0.000 0.000 0.311 119 R C -0.408 175.862 176.300 -0.049 0.000 1.004 119 R CA -0.685 55.370 56.100 -0.074 0.000 0.902 119 R CB 0.913 31.172 30.300 -0.069 0.000 1.073 119 R HN 0.782 nan 8.270 nan 0.000 0.457 120 I N 3.685 124.213 120.570 -0.070 0.000 2.662 120 I HA 0.029 4.199 4.170 0.000 0.000 0.291 120 I C 0.745 176.917 176.117 0.092 0.000 1.046 120 I CA -0.026 61.270 61.300 -0.006 0.000 1.361 120 I CB 1.863 39.888 38.000 0.042 0.000 1.429 120 I HN 0.498 nan 8.210 nan 0.000 0.558 121 V N 2.606 122.591 119.914 0.118 0.000 3.431 121 V HA 0.287 4.407 4.120 0.000 0.000 0.255 121 V C -0.760 175.414 176.094 0.134 0.000 1.403 121 V CA 0.722 63.101 62.300 0.132 0.000 1.101 121 V CB 0.583 32.441 31.823 0.057 0.000 0.891 121 V HN 0.762 nan 8.190 nan 0.000 0.446 122 D N -1.199 119.231 120.400 0.051 0.000 2.706 122 D HA 0.429 5.069 4.640 0.000 0.000 0.227 122 D C -1.406 174.844 176.300 -0.083 0.000 1.233 122 D CA 0.064 54.039 54.000 -0.042 0.000 0.768 122 D CB 2.672 43.479 40.800 0.012 0.000 1.490 122 D HN -0.106 nan 8.370 nan 0.000 0.458 123 V N 2.376 122.160 119.914 -0.216 0.000 2.443 123 V HA 0.331 4.451 4.120 0.000 0.000 0.272 123 V C -0.903 175.078 176.094 -0.189 0.000 1.002 123 V CA -0.760 61.454 62.300 -0.143 0.000 0.840 123 V CB 0.242 31.970 31.823 -0.158 0.000 1.042 123 V HN 0.406 nan 8.190 nan 0.000 0.446 124 Y N 1.617 121.858 120.300 -0.099 0.000 2.304 124 Y HA 0.435 4.985 4.550 0.000 0.000 0.328 124 Y C 0.852 176.716 175.900 -0.060 0.000 1.123 124 Y CA -0.245 57.811 58.100 -0.074 0.000 1.218 124 Y CB 1.332 39.753 38.460 -0.066 0.000 1.207 124 Y HN 0.602 nan 8.280 nan 0.000 0.495 125 E N 4.421 124.668 120.200 0.079 0.000 2.070 125 E HA 0.242 4.592 4.350 0.000 0.000 0.261 125 E C -1.320 175.319 176.600 0.066 0.000 0.926 125 E CA -0.198 56.234 56.400 0.052 0.000 0.760 125 E CB 0.116 29.822 29.700 0.010 0.000 1.133 125 E HN 0.895 nan 8.360 nan 0.000 0.420 126 N N 3.152 121.894 118.700 0.069 0.000 3.124 126 N HA 0.504 5.244 4.740 0.000 0.000 0.350 126 N C -0.804 174.737 175.510 0.051 0.000 1.411 126 N CA -0.833 52.248 53.050 0.052 0.000 0.729 126 N CB 0.898 39.402 38.487 0.029 0.000 1.379 126 N HN 0.215 nan 8.380 nan 0.000 0.599 127 L N 1.029 122.279 121.223 0.046 0.000 2.401 127 L HA 0.342 4.682 4.340 0.000 0.000 0.263 127 L C -0.597 176.336 176.870 0.106 0.000 1.004 127 L CA -0.463 54.419 54.840 0.069 0.000 0.881 127 L CB 0.648 42.736 42.059 0.048 0.000 1.219 127 L HN 0.622 nan 8.230 nan 0.000 0.441 128 Y N 2.476 122.774 120.300 -0.004 0.000 3.287 128 Y HA -0.082 4.468 4.550 0.000 0.000 0.222 128 Y C 2.083 177.982 175.900 -0.003 0.000 0.849 128 Y CA 1.134 59.231 58.100 -0.006 0.000 0.934 128 Y CB 0.290 38.746 38.460 -0.007 0.000 1.133 128 Y HN 0.605 nan 8.280 nan 0.000 0.522 129 A N 0.241 123.301 122.820 0.400 0.000 1.941 129 A HA -0.279 4.041 4.320 0.000 0.000 0.220 129 A C 1.748 179.389 177.584 0.095 0.000 1.407 129 A CA 2.846 54.949 52.037 0.110 0.000 0.766 129 A CB -1.760 17.166 19.000 -0.123 0.000 0.838 129 A HN 1.035 nan 8.150 nan 0.000 0.482 130 G N -2.217 106.613 108.800 0.050 0.000 4.818 130 G HA2 0.400 4.360 3.960 0.000 0.000 0.253 130 G HA3 0.400 4.360 3.960 0.000 0.000 0.253 130 G C -0.083 174.835 174.900 0.030 0.000 0.986 130 G CA -0.019 45.105 45.100 0.040 0.000 0.785 130 G HN 0.583 nan 8.290 nan 0.000 0.325 131 R N 1.129 121.650 120.500 0.035 0.000 2.483 131 R HA 0.379 4.719 4.340 0.000 0.000 0.303 131 R C -0.353 175.969 176.300 0.037 0.000 0.987 131 R CA -1.002 55.113 56.100 0.025 0.000 0.881 131 R CB 1.781 32.084 30.300 0.006 0.000 1.177 131 R HN 0.161 nan 8.270 nan 0.000 0.451 132 K N 2.852 123.271 120.400 0.032 0.000 2.327 132 K HA -0.154 4.166 4.320 0.000 0.000 0.254 132 K C -0.194 176.429 176.600 0.037 0.000 1.251 132 K CA 0.268 56.575 56.287 0.033 0.000 1.261 132 K CB -0.078 32.434 32.500 0.021 0.000 0.766 132 K HN 0.618 nan 8.250 nan 0.000 0.510 133 C N 3.738 123.071 119.300 0.055 0.000 2.511 133 C HA 0.588 5.048 4.460 0.000 0.000 0.308 133 C C 0.200 175.217 174.990 0.045 0.000 2.522 133 C CA -0.559 58.495 59.018 0.061 0.000 1.834 133 C CB 0.015 27.814 27.740 0.099 0.000 1.945 133 C HN 0.918 nan 8.230 nan 0.000 0.472 134 L N 0.799 122.051 121.223 0.047 0.000 2.949 134 L HA 0.408 4.748 4.340 0.000 0.000 0.258 134 L C -1.851 175.038 176.870 0.030 0.000 0.941 134 L CA -0.140 54.720 54.840 0.034 0.000 1.053 134 L CB 0.715 42.786 42.059 0.021 0.000 1.550 134 L HN 0.444 nan 8.230 nan 0.000 0.493 135 L N 6.045 127.290 121.223 0.036 0.000 2.343 135 L HA 0.570 4.910 4.340 0.000 0.000 0.278 135 L C -0.337 176.538 176.870 0.007 0.000 0.996 135 L CA -0.259 54.590 54.840 0.014 0.000 0.831 135 L CB 1.713 43.769 42.059 -0.006 0.000 1.232 135 L HN 0.383 nan 8.230 nan 0.000 0.413 136 I N 4.549 125.098 120.570 -0.036 0.000 2.336 136 I HA 0.536 4.706 4.170 0.000 0.000 0.292 136 I C -1.036 175.025 176.117 -0.092 0.000 0.991 136 I CA -0.465 60.797 61.300 -0.065 0.000 1.227 136 I CB 1.769 39.710 38.000 -0.099 0.000 1.366 136 I HN 0.282 nan 8.210 nan 0.000 0.466 137 V N 8.711 128.564 119.914 -0.102 0.000 2.417 137 V HA 0.518 4.638 4.120 0.000 0.000 0.291 137 V C 0.403 176.455 176.094 -0.069 0.000 1.024 137 V CA -0.581 61.627 62.300 -0.153 0.000 0.861 137 V CB 1.475 33.088 31.823 -0.351 0.000 0.985 137 V HN 0.863 nan 8.190 nan 0.000 0.436 138 M N 2.523 122.151 119.600 0.046 0.000 2.631 138 M HA 0.692 5.172 4.480 0.000 0.000 0.288 138 M C -0.499 176.020 176.300 0.364 0.000 1.260 138 M CA -0.908 54.478 55.300 0.142 0.000 0.842 138 M CB 2.280 34.870 32.600 -0.017 0.000 1.743 138 M HN 0.692 nan 8.290 nan 0.000 0.461 139 E N 1.117 121.484 120.200 0.278 0.000 2.585 139 E HA 0.262 4.612 4.350 0.000 0.000 0.252 139 E C 0.153 176.715 176.600 -0.063 0.000 0.981 139 E CA -0.647 55.776 56.400 0.037 0.000 0.943 139 E CB -0.128 29.569 29.700 -0.005 0.000 0.923 139 E HN 0.776 nan 8.360 nan 0.000 0.486 140 C N 3.310 122.481 119.300 -0.216 0.000 2.705 140 C HA 0.489 4.949 4.460 0.000 0.000 0.382 140 C C 0.175 175.101 174.990 -0.108 0.000 1.322 140 C CA -0.829 58.107 59.018 -0.136 0.000 2.290 140 C CB -0.650 26.981 27.740 -0.181 0.000 2.650 140 C HN 0.813 nan 8.230 nan 0.000 0.695 141 L N 2.449 123.640 121.223 -0.053 0.000 2.573 141 L HA 0.303 4.643 4.340 0.000 0.000 0.260 141 L C -0.735 176.139 176.870 0.006 0.000 0.997 141 L CA -0.049 54.779 54.840 -0.021 0.000 0.890 141 L CB 1.129 43.188 42.059 0.001 0.000 1.179 141 L HN 0.849 nan 8.230 nan 0.000 0.439 142 D N 1.452 121.854 120.400 0.003 0.000 2.638 142 D HA 0.226 4.866 4.640 0.000 0.000 0.245 142 D C 0.832 177.151 176.300 0.032 0.000 1.176 142 D CA -0.361 53.648 54.000 0.015 0.000 0.996 142 D CB 1.326 42.126 40.800 -0.000 0.000 1.012 142 D HN 0.533 nan 8.370 nan 0.000 0.515 143 G N -0.333 108.514 108.800 0.078 0.000 2.692 143 G HA2 0.497 4.457 3.960 0.000 0.000 0.201 143 G HA3 0.497 4.457 3.960 0.000 0.000 0.201 143 G C 0.755 175.711 174.900 0.093 0.000 1.063 143 G CA 0.128 45.290 45.100 0.103 0.000 0.790 143 G HN 0.867 nan 8.290 nan 0.000 0.599 144 G N 0.217 109.094 108.800 0.128 0.000 2.663 144 G HA2 -0.085 3.875 3.960 0.000 0.000 0.686 144 G HA3 -0.085 3.875 3.960 0.000 0.000 0.686 144 G C -0.503 174.489 174.900 0.152 0.000 1.246 144 G CA -0.631 44.531 45.100 0.103 0.000 0.795 144 G HN 0.305 nan 8.290 nan 0.000 0.627 145 E N 1.595 121.865 120.200 0.116 0.000 2.351 145 E HA 0.080 4.430 4.350 0.000 0.000 0.241 145 E C 1.884 178.557 176.600 0.122 0.000 1.243 145 E CA 0.214 56.691 56.400 0.129 0.000 0.963 145 E CB 0.203 30.011 29.700 0.179 0.000 1.042 145 E HN 0.955 nan 8.360 nan 0.000 0.468 146 L N 3.659 124.943 121.223 0.100 0.000 2.488 146 L HA -0.416 3.924 4.340 0.000 0.000 0.235 146 L C 1.252 178.111 176.870 -0.019 0.000 1.170 146 L CA 2.241 57.115 54.840 0.057 0.000 0.810 146 L CB -1.279 40.612 42.059 -0.281 0.000 1.014 146 L HN 0.640 nan 8.230 nan 0.000 0.417 147 F N -0.444 119.519 119.950 0.020 0.000 2.043 147 F HA -0.293 4.234 4.527 0.000 0.000 0.297 147 F C 2.900 178.572 175.800 -0.213 0.000 1.121 147 F CA 2.130 60.059 58.000 -0.117 0.000 1.199 147 F CB -0.961 37.961 39.000 -0.130 0.000 0.968 147 F HN 0.400 nan 8.300 nan 0.000 0.478 148 S N -0.191 115.521 115.700 0.021 0.000 2.440 148 S HA -0.271 4.199 4.470 0.000 0.000 0.240 148 S C 2.059 176.601 174.600 -0.097 0.000 1.014 148 S CA 1.626 59.761 58.200 -0.108 0.000 0.980 148 S CB -0.441 62.725 63.200 -0.056 0.000 0.775 148 S HN 0.372 nan 8.310 nan 0.000 0.499 149 R N 0.107 120.561 120.500 -0.077 0.000 2.127 149 R HA 0.106 4.446 4.340 0.000 0.000 0.217 149 R C 1.823 178.012 176.300 -0.186 0.000 1.074 149 R CA 1.222 57.235 56.100 -0.144 0.000 0.991 149 R CB -0.145 30.029 30.300 -0.210 0.000 0.895 149 R HN 0.418 nan 8.270 nan 0.000 0.450 150 I N 1.648 122.106 120.570 -0.187 0.000 2.500 150 I HA -0.150 4.020 4.170 0.000 0.000 0.252 150 I C 1.570 177.574 176.117 -0.187 0.000 1.142 150 I CA 0.963 62.109 61.300 -0.256 0.000 1.451 150 I CB -1.185 36.597 38.000 -0.362 0.000 1.093 150 I HN 0.340 nan 8.210 nan 0.000 0.430 151 Q N 1.068 120.773 119.800 -0.159 0.000 2.291 151 Q HA 0.034 4.374 4.340 0.000 0.000 0.211 151 Q C -0.249 175.682 176.000 -0.114 0.000 0.925 151 Q CA 0.457 56.175 55.803 -0.142 0.000 0.949 151 Q CB -0.247 28.383 28.738 -0.180 0.000 1.015 151 Q HN 0.442 nan 8.270 nan 0.000 0.477 152 D N 0.096 120.431 120.400 -0.108 0.000 2.594 152 D HA 0.112 4.752 4.640 0.000 0.000 0.256 152 D C 0.775 177.029 176.300 -0.076 0.000 1.393 152 D CA -0.222 53.728 54.000 -0.085 0.000 0.797 152 D CB 0.294 41.044 40.800 -0.084 0.000 1.110 152 D HN 0.253 nan 8.370 nan 0.000 0.495 153 R N 1.143 121.597 120.500 -0.076 0.000 2.081 153 R HA -0.032 4.308 4.340 0.000 0.000 0.235 153 R C 1.969 178.249 176.300 -0.033 0.000 1.131 153 R CA 1.303 57.374 56.100 -0.049 0.000 0.960 153 R CB -0.266 30.022 30.300 -0.021 0.000 0.856 153 R HN 0.226 nan 8.270 nan 0.000 0.436 154 G N 1.853 110.633 108.800 -0.034 0.000 4.637 154 G HA2 -0.464 3.496 3.960 0.000 0.000 0.359 154 G HA3 -0.464 3.496 3.960 0.000 0.000 0.359 154 G C 0.149 175.037 174.900 -0.020 0.000 1.577 154 G CA 0.919 46.002 45.100 -0.028 0.000 1.463 154 G HN 0.562 nan 8.290 nan 0.000 0.849 155 D N 2.239 122.628 120.400 -0.018 0.000 2.412 155 D HA 0.401 5.041 4.640 0.000 0.000 0.257 155 D C 0.517 176.812 176.300 -0.007 0.000 1.217 155 D CA 0.868 54.859 54.000 -0.014 0.000 0.897 155 D CB -0.124 40.667 40.800 -0.015 0.000 1.132 155 D HN 0.763 nan 8.370 nan 0.000 0.493 156 Q N 0.288 120.083 119.800 -0.009 0.000 3.230 156 Q HA -0.172 4.168 4.340 0.000 0.000 0.025 156 Q C -0.918 175.090 176.000 0.014 0.000 1.707 156 Q CA 0.750 56.550 55.803 -0.004 0.000 0.242 156 Q CB -0.487 28.251 28.738 0.000 0.000 0.584 156 Q HN 0.759 nan 8.270 nan 0.000 0.322 157 A N 2.099 124.923 122.820 0.008 0.000 2.710 157 A HA 0.753 5.073 4.320 0.000 0.000 0.253 157 A C -0.677 176.996 177.584 0.149 0.000 1.658 157 A CA 0.032 52.090 52.037 0.035 0.000 0.851 157 A CB 0.263 19.243 19.000 -0.033 0.000 1.658 157 A HN 0.477 nan 8.150 nan 0.000 0.585 158 F N -1.173 118.743 119.950 -0.057 0.000 2.497 158 F HA 0.602 5.129 4.527 0.000 0.000 0.331 158 F C 0.162 175.949 175.800 -0.023 0.000 1.060 158 F CA -0.291 57.691 58.000 -0.029 0.000 0.989 158 F CB 2.100 41.094 39.000 -0.009 0.000 1.245 158 F HN 0.420 nan 8.300 nan 0.000 0.486 159 T N 2.228 116.441 114.554 -0.568 0.000 2.863 159 T HA 0.171 4.521 4.350 0.000 0.000 0.285 159 T C 0.824 175.366 174.700 -0.263 0.000 1.009 159 T CA -0.553 61.344 62.100 -0.337 0.000 0.989 159 T CB 1.807 70.484 68.868 -0.318 0.000 1.004 159 T HN 0.742 nan 8.240 nan 0.000 0.455 160 E N 1.931 122.111 120.200 -0.034 0.000 2.130 160 E HA -0.239 4.111 4.350 0.000 0.000 0.196 160 E C 2.034 178.711 176.600 0.128 0.000 0.998 160 E CA 1.332 57.820 56.400 0.147 0.000 0.806 160 E CB 0.110 29.931 29.700 0.201 0.000 0.738 160 E HN 0.457 nan 8.360 nan 0.000 0.459 161 R N 0.281 120.760 120.500 -0.035 0.000 2.092 161 R HA -0.111 4.229 4.340 0.000 0.000 0.231 161 R C 2.097 178.251 176.300 -0.242 0.000 1.119 161 R CA 1.532 57.553 56.100 -0.132 0.000 0.970 161 R CB 0.093 30.321 30.300 -0.121 0.000 0.864 161 R HN 0.202 nan 8.270 nan 0.000 0.440 162 E N -0.533 119.424 120.200 -0.405 0.000 2.216 162 E HA -0.099 4.251 4.350 0.000 0.000 0.192 162 E C 1.789 178.226 176.600 -0.271 0.000 0.988 162 E CA 0.793 56.855 56.400 -0.563 0.000 0.834 162 E CB 0.114 29.060 29.700 -1.257 0.000 0.772 162 E HN 0.418 nan 8.360 nan 0.000 0.479 163 A N 1.205 123.968 122.820 -0.094 0.000 1.898 163 A HA -0.177 4.143 4.320 0.000 0.000 0.216 163 A C 2.282 179.987 177.584 0.201 0.000 1.181 163 A CA 1.613 53.902 52.037 0.419 0.000 0.620 163 A CB -0.581 18.714 19.000 0.492 0.000 0.819 163 A HN 0.224 nan 8.150 nan 0.000 0.442 164 S N -0.088 115.524 115.700 -0.147 0.000 2.427 164 S HA -0.329 4.141 4.470 0.000 0.000 0.231 164 S C 1.815 176.233 174.600 -0.304 0.000 1.045 164 S CA 2.137 59.884 58.200 -0.754 0.000 1.154 164 S CB -0.671 61.836 63.200 -1.156 0.000 1.093 164 S HN 0.655 nan 8.310 nan 0.000 0.422 165 E N 0.744 120.817 120.200 -0.211 0.000 2.246 165 E HA -0.278 4.072 4.350 0.000 0.000 0.232 165 E C 2.030 178.610 176.600 -0.032 0.000 1.087 165 E CA 2.116 58.462 56.400 -0.090 0.000 0.964 165 E CB -0.734 28.952 29.700 -0.022 0.000 0.827 165 E HN 0.632 nan 8.360 nan 0.000 0.476 166 I N 0.240 120.840 120.570 0.051 0.000 2.032 166 I HA -0.337 3.833 4.170 0.000 0.000 0.231 166 I C 2.631 178.738 176.117 -0.017 0.000 1.035 166 I CA 1.064 62.383 61.300 0.032 0.000 1.312 166 I CB -0.418 37.635 38.000 0.088 0.000 1.041 166 I HN 0.169 nan 8.210 nan 0.000 0.390 167 M N 0.708 120.343 119.600 0.059 0.000 2.204 167 M HA -0.324 4.156 4.480 0.000 0.000 0.255 167 M C 2.239 178.573 176.300 0.056 0.000 1.073 167 M CA 1.895 57.263 55.300 0.113 0.000 1.084 167 M CB -1.440 31.364 32.600 0.339 0.000 1.289 167 M HN 0.239 nan 8.290 nan 0.000 0.419 168 K N -0.064 120.331 120.400 -0.008 0.000 2.030 168 K HA -0.237 4.083 4.320 0.000 0.000 0.222 168 K C 1.925 178.471 176.600 -0.090 0.000 1.056 168 K CA 2.772 59.037 56.287 -0.037 0.000 0.957 168 K CB -0.213 32.205 32.500 -0.137 0.000 0.727 168 K HN 0.326 nan 8.250 nan 0.000 0.452 169 S N 1.249 116.838 115.700 -0.184 0.000 2.365 169 S HA -0.199 4.271 4.470 0.000 0.000 0.221 169 S C 2.046 176.401 174.600 -0.409 0.000 1.037 169 S CA 1.910 59.849 58.200 -0.435 0.000 1.060 169 S CB -0.622 62.293 63.200 -0.474 0.000 0.974 169 S HN 0.384 nan 8.310 nan 0.000 0.427 170 I N 2.163 122.572 120.570 -0.269 0.000 2.147 170 I HA -0.295 3.875 4.170 0.000 0.000 0.245 170 I C 2.711 178.682 176.117 -0.244 0.000 1.059 170 I CA 1.359 62.523 61.300 -0.226 0.000 1.320 170 I CB -1.553 36.347 38.000 -0.168 0.000 1.021 170 I HN 0.415 nan 8.210 nan 0.000 0.415 171 G N 0.648 109.307 108.800 -0.234 0.000 2.672 171 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 171 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 171 G C 1.405 176.175 174.900 -0.218 0.000 1.238 171 G CA 1.305 46.227 45.100 -0.297 0.000 0.791 171 G HN 0.486 nan 8.290 nan 0.000 0.606 172 E N 0.594 120.703 120.200 -0.152 0.000 2.068 172 E HA -0.302 4.048 4.350 0.000 0.000 0.207 172 E C 2.973 179.536 176.600 -0.061 0.000 1.032 172 E CA 1.156 57.504 56.400 -0.086 0.000 0.839 172 E CB -0.466 29.182 29.700 -0.086 0.000 0.758 172 E HN 0.402 nan 8.360 nan 0.000 0.457 173 A N 1.623 124.382 122.820 -0.102 0.000 1.894 173 A HA -0.281 4.039 4.320 0.000 0.000 0.220 173 A C 2.176 179.727 177.584 -0.054 0.000 1.237 173 A CA 2.210 54.224 52.037 -0.039 0.000 0.660 173 A CB -0.837 18.121 19.000 -0.070 0.000 0.835 173 A HN 0.209 nan 8.150 nan 0.000 0.461 174 I N -0.412 120.055 120.570 -0.171 0.000 2.179 174 I HA -0.282 3.888 4.170 0.000 0.000 0.242 174 I C 2.608 178.478 176.117 -0.411 0.000 1.088 174 I CA 1.956 63.068 61.300 -0.312 0.000 1.357 174 I CB -1.789 35.929 38.000 -0.470 0.000 1.051 174 I HN 0.626 nan 8.210 nan 0.000 0.409 175 Q N 0.497 120.115 119.800 -0.304 0.000 1.991 175 Q HA -0.324 4.016 4.340 0.000 0.000 0.213 175 Q C 2.440 178.430 176.000 -0.016 0.000 1.022 175 Q CA 2.684 58.380 55.803 -0.179 0.000 0.877 175 Q CB -0.607 28.087 28.738 -0.073 0.000 0.970 175 Q HN 0.481 nan 8.270 nan 0.000 0.414 176 Y N 0.303 120.563 120.300 -0.066 0.000 1.967 176 Y HA -0.415 4.135 4.550 0.000 0.000 0.255 176 Y C 2.123 178.038 175.900 0.026 0.000 1.197 176 Y CA 2.310 60.405 58.100 -0.010 0.000 1.088 176 Y CB -0.483 37.978 38.460 0.003 0.000 0.917 176 Y HN 0.225 nan 8.280 nan 0.000 0.497 177 L N -0.760 120.663 121.223 0.333 0.000 1.978 177 L HA -0.361 3.979 4.340 0.000 0.000 0.218 177 L C 2.436 179.462 176.870 0.260 0.000 1.075 177 L CA 2.244 57.248 54.840 0.274 0.000 0.767 177 L CB -1.232 40.957 42.059 0.218 0.000 0.890 177 L HN 0.412 nan 8.230 nan 0.000 0.434 178 H N -0.537 118.545 119.070 0.020 0.000 2.290 178 H HA -0.153 4.403 4.556 0.000 0.000 0.298 178 H C 2.468 177.784 175.328 -0.019 0.000 1.087 178 H CA 1.345 57.379 56.048 -0.023 0.000 1.291 178 H CB -0.277 29.461 29.762 -0.040 0.000 1.369 178 H HN 0.473 nan 8.280 nan 0.000 0.492 179 S N 1.220 116.994 115.700 0.124 0.000 2.571 179 S HA -0.112 4.358 4.470 0.000 0.000 0.245 179 S C 1.686 176.280 174.600 -0.011 0.000 0.976 179 S CA 1.359 59.571 58.200 0.019 0.000 0.954 179 S CB -0.883 62.286 63.200 -0.052 0.000 0.756 179 S HN 0.615 nan 8.310 nan 0.000 0.535 180 I N -4.243 116.349 120.570 0.037 0.000 4.338 180 I HA 0.465 4.635 4.170 0.000 0.000 0.329 180 I C -0.342 175.801 176.117 0.043 0.000 1.378 180 I CA -0.531 60.788 61.300 0.033 0.000 1.170 180 I CB 0.114 38.154 38.000 0.066 0.000 1.206 180 I HN 0.003 nan 8.210 nan 0.000 0.432 181 N N 2.287 121.008 118.700 0.035 0.000 3.050 181 N HA -0.029 4.711 4.740 0.000 0.000 0.249 181 N C -0.988 174.515 175.510 -0.011 0.000 1.096 181 N CA 0.523 53.566 53.050 -0.010 0.000 0.669 181 N CB -1.188 37.296 38.487 -0.004 0.000 1.013 181 N HN 0.480 nan 8.380 nan 0.000 0.569 182 I N 0.065 120.632 120.570 -0.006 0.000 2.582 182 I HA 0.643 4.813 4.170 0.000 0.000 0.292 182 I C -0.005 176.055 176.117 -0.094 0.000 1.066 182 I CA -0.825 60.461 61.300 -0.023 0.000 1.053 182 I CB 2.133 40.151 38.000 0.031 0.000 1.241 182 I HN 0.209 nan 8.210 nan 0.000 0.421 183 A N 4.093 126.830 122.820 -0.137 0.000 2.331 183 A HA 0.395 4.715 4.320 0.000 0.000 0.320 183 A C 0.217 177.778 177.584 -0.038 0.000 1.138 183 A CA -0.413 51.522 52.037 -0.171 0.000 0.790 183 A CB 0.829 19.700 19.000 -0.216 0.000 1.206 183 A HN 0.861 nan 8.150 nan 0.000 0.470 184 H N 2.019 121.036 119.070 -0.090 0.000 2.372 184 H HA 0.057 4.613 4.556 0.000 0.000 0.301 184 H C 0.607 175.918 175.328 -0.028 0.000 1.065 184 H CA 1.793 57.754 56.048 -0.145 0.000 1.364 184 H CB 0.055 29.705 29.762 -0.187 0.000 1.406 184 H HN 0.843 nan 8.280 nan 0.000 0.521 185 R N -0.014 120.660 120.500 0.290 0.000 3.776 185 R HA -0.193 4.147 4.340 0.000 0.000 0.312 185 R C -0.661 175.848 176.300 0.349 0.000 1.181 185 R CA 1.049 57.321 56.100 0.287 0.000 0.836 185 R CB -1.838 28.636 30.300 0.289 0.000 1.324 185 R HN 0.456 nan 8.270 nan 0.000 0.501 186 D N -1.418 118.987 120.400 0.009 0.000 3.014 186 D HA 0.041 4.681 4.640 0.000 0.000 0.302 186 D C -0.033 176.039 176.300 -0.381 0.000 1.598 186 D CA -0.018 53.867 54.000 -0.191 0.000 0.887 186 D CB 0.586 41.191 40.800 -0.326 0.000 1.580 186 D HN 0.006 nan 8.370 nan 0.000 0.424 187 V N 1.638 121.288 119.914 -0.441 0.000 2.428 187 V HA -0.012 4.108 4.120 0.000 0.000 0.297 187 V C 0.970 176.944 176.094 -0.200 0.000 1.731 187 V CA 0.556 62.598 62.300 -0.430 0.000 1.687 187 V CB -1.484 30.151 31.823 -0.312 0.000 1.394 187 V HN 0.080 nan 8.190 nan 0.000 0.474 188 K N 2.836 123.140 120.400 -0.159 0.000 2.258 188 K HA 0.199 4.519 4.320 0.000 0.000 0.264 188 K C -1.211 175.389 176.600 -0.000 0.000 1.007 188 K CA -1.452 54.798 56.287 -0.062 0.000 0.941 188 K CB 0.566 33.026 32.500 -0.066 0.000 0.966 188 K HN 0.106 nan 8.250 nan 0.000 0.480 189 P HA -0.075 nan 4.420 nan 0.000 0.244 189 P C -0.307 177.114 177.300 0.202 0.000 1.211 189 P CA 0.920 64.141 63.100 0.202 0.000 0.760 189 P CB 0.364 32.432 31.700 0.614 0.000 0.961 190 E N 0.027 120.300 120.200 0.123 0.000 2.086 190 E HA -0.017 4.333 4.350 0.000 0.000 0.190 190 E C 1.514 178.154 176.600 0.068 0.000 0.975 190 E CA 0.738 57.202 56.400 0.106 0.000 0.813 190 E CB -0.513 29.224 29.700 0.063 0.000 0.768 190 E HN 0.168 nan 8.360 nan 0.000 0.457 191 N N 0.352 119.073 118.700 0.034 0.000 2.370 191 N HA 0.070 4.810 4.740 0.000 0.000 0.198 191 N C -0.608 174.919 175.510 0.029 0.000 1.156 191 N CA 0.275 53.353 53.050 0.047 0.000 0.839 191 N CB 0.447 38.968 38.487 0.057 0.000 0.989 191 N HN 0.137 nan 8.380 nan 0.000 0.468 192 L N 1.621 122.839 121.223 -0.009 0.000 2.297 192 L HA 0.429 4.769 4.340 0.000 0.000 0.277 192 L C -0.371 176.458 176.870 -0.068 0.000 1.040 192 L CA -0.254 54.545 54.840 -0.068 0.000 0.867 192 L CB 0.761 42.738 42.059 -0.137 0.000 1.244 192 L HN -0.199 nan 8.230 nan 0.000 0.433 193 L N 2.025 123.214 121.223 -0.055 0.000 2.303 193 L HA 0.538 4.878 4.340 0.000 0.000 0.266 193 L C -0.696 176.129 176.870 -0.076 0.000 1.011 193 L CA -0.634 54.203 54.840 -0.004 0.000 0.818 193 L CB 2.040 44.125 42.059 0.044 0.000 1.326 193 L HN 0.236 nan 8.230 nan 0.000 0.435 194 Y N -0.867 119.424 120.300 -0.014 0.000 2.403 194 Y HA 0.213 4.763 4.550 0.000 0.000 0.323 194 Y C 1.402 177.291 175.900 -0.019 0.000 1.226 194 Y CA -0.148 57.942 58.100 -0.016 0.000 1.235 194 Y CB 1.643 40.088 38.460 -0.025 0.000 1.248 194 Y HN 0.752 nan 8.280 nan 0.000 0.489 195 T N -1.922 112.730 114.554 0.164 0.000 2.634 195 T HA -0.021 4.329 4.350 0.000 0.000 0.243 195 T C 0.851 175.589 174.700 0.064 0.000 1.121 195 T CA 0.813 62.956 62.100 0.070 0.000 1.315 195 T CB -0.798 68.095 68.868 0.042 0.000 0.944 195 T HN 0.582 nan 8.240 nan 0.000 0.402 196 S N 0.267 116.002 115.700 0.058 0.000 2.758 196 S HA 0.524 4.994 4.470 0.000 0.000 0.292 196 S C 0.483 175.080 174.600 -0.005 0.000 1.131 196 S CA -1.006 57.205 58.200 0.018 0.000 0.997 196 S CB 1.594 64.795 63.200 0.001 0.000 1.111 196 S HN 0.405 nan 8.310 nan 0.000 0.552 197 K N 0.097 120.476 120.400 -0.035 0.000 2.393 197 K HA 0.141 4.461 4.320 0.000 0.000 0.193 197 K C 0.380 176.931 176.600 -0.081 0.000 1.026 197 K CA -0.142 56.099 56.287 -0.076 0.000 1.064 197 K CB 0.060 32.524 32.500 -0.060 0.000 0.833 197 K HN 0.594 nan 8.250 nan 0.000 0.521 198 R N 0.599 121.069 120.500 -0.049 0.000 2.522 198 R HA 0.062 4.402 4.340 0.000 0.000 0.284 198 R C -2.314 173.956 176.300 -0.050 0.000 1.032 198 R CA -1.181 54.894 56.100 -0.040 0.000 1.049 198 R CB -0.064 30.224 30.300 -0.020 0.000 0.956 198 R HN -0.181 nan 8.270 nan 0.000 0.422 199 P HA -0.173 nan 4.420 nan 0.000 0.218 199 P C 0.665 177.960 177.300 -0.009 0.000 1.149 199 P CA 0.948 64.015 63.100 -0.055 0.000 0.817 199 P CB -0.004 31.676 31.700 -0.034 0.000 0.785 200 N N 0.832 119.537 118.700 0.009 0.000 2.142 200 N HA -0.109 4.631 4.740 0.000 0.000 0.186 200 N C 0.449 176.000 175.510 0.068 0.000 1.023 200 N CA 0.539 53.610 53.050 0.035 0.000 0.852 200 N CB -0.601 37.898 38.487 0.020 0.000 0.998 200 N HN -0.110 nan 8.380 nan 0.000 0.424 201 A N 1.715 124.568 122.820 0.054 0.000 2.568 201 A HA -0.083 4.237 4.320 0.000 0.000 0.273 201 A C 0.601 178.327 177.584 0.237 0.000 0.978 201 A CA 0.186 52.280 52.037 0.095 0.000 0.946 201 A CB -0.722 18.315 19.000 0.061 0.000 0.842 201 A HN 0.427 nan 8.150 nan 0.000 0.484 202 I N 2.021 122.688 120.570 0.161 0.000 3.378 202 I HA 0.400 4.570 4.170 0.000 0.000 0.284 202 I C 0.222 176.355 176.117 0.027 0.000 1.157 202 I CA -0.142 61.233 61.300 0.126 0.000 1.193 202 I CB 0.860 38.859 38.000 -0.002 0.000 1.461 202 I HN 0.701 nan 8.210 nan 0.000 0.674 203 L N 1.250 122.325 121.223 -0.246 0.000 2.333 203 L HA 0.740 5.080 4.340 0.000 0.000 0.263 203 L C -1.078 175.690 176.870 -0.169 0.000 1.014 203 L CA -1.224 53.341 54.840 -0.458 0.000 0.820 203 L CB 1.138 42.437 42.059 -1.268 0.000 1.352 203 L HN 0.500 nan 8.230 nan 0.000 0.421 204 K N 0.713 121.034 120.400 -0.131 0.000 2.522 204 K HA 0.753 5.073 4.320 0.000 0.000 0.275 204 K C -1.780 174.825 176.600 0.008 0.000 1.006 204 K CA -0.874 55.400 56.287 -0.023 0.000 0.890 204 K CB 2.953 35.448 32.500 -0.010 0.000 1.475 204 K HN 0.642 nan 8.250 nan 0.000 0.441 205 L N 0.545 121.813 121.223 0.075 0.000 2.334 205 L HA 0.623 4.963 4.340 0.000 0.000 0.276 205 L C -0.371 176.686 176.870 0.311 0.000 1.014 205 L CA 0.317 55.243 54.840 0.145 0.000 0.815 205 L CB 1.905 44.040 42.059 0.127 0.000 1.268 205 L HN 0.896 nan 8.230 nan 0.000 0.428 206 T N -0.196 114.594 114.554 0.394 0.000 2.618 206 T HA 0.444 4.794 4.350 0.000 0.000 0.286 206 T C -0.732 174.345 174.700 0.629 0.000 1.027 206 T CA -0.067 62.340 62.100 0.512 0.000 1.063 206 T CB 0.774 69.800 68.868 0.263 0.000 1.440 206 T HN 0.871 nan 8.240 nan 0.000 0.505 207 D N 0.149 120.890 120.400 0.568 0.000 3.763 207 D HA -0.146 4.494 4.640 0.000 0.000 0.232 207 D C -0.662 175.972 176.300 0.557 0.000 1.108 207 D CA 0.244 54.528 54.000 0.473 0.000 1.117 207 D CB -1.249 39.702 40.800 0.251 0.000 0.846 207 D HN 0.465 nan 8.370 nan 0.000 0.405 208 F N 0.860 120.927 119.950 0.196 0.000 2.663 208 F HA 0.361 4.888 4.527 0.000 0.000 0.299 208 F C 2.329 178.196 175.800 0.111 0.000 1.143 208 F CA 0.113 58.107 58.000 -0.010 0.000 1.387 208 F CB 0.080 39.051 39.000 -0.049 0.000 1.019 208 F HN 0.385 nan 8.300 nan 0.000 0.523 209 G N -1.143 107.863 108.800 0.343 0.000 2.653 209 G HA2 -0.222 3.738 3.960 0.000 0.000 0.212 209 G HA3 -0.222 3.738 3.960 0.000 0.000 0.212 209 G C 1.240 176.428 174.900 0.479 0.000 1.138 209 G CA 0.743 46.053 45.100 0.350 0.000 0.782 209 G HN 0.302 nan 8.290 nan 0.000 0.535 210 F N 0.010 119.985 119.950 0.042 0.000 2.729 210 F HA 0.528 5.055 4.527 0.000 0.000 0.304 210 F C 1.753 177.545 175.800 -0.014 0.000 1.008 210 F CA -0.767 57.253 58.000 0.034 0.000 1.188 210 F CB -0.202 38.856 39.000 0.096 0.000 0.980 210 F HN 0.146 nan 8.300 nan 0.000 0.627 211 A N 1.146 123.996 122.820 0.051 0.000 2.409 211 A HA 0.426 4.746 4.320 0.000 0.000 0.246 211 A C 0.056 177.623 177.584 -0.028 0.000 1.099 211 A CA 0.256 52.255 52.037 -0.065 0.000 0.789 211 A CB 0.155 18.967 19.000 -0.313 0.000 1.053 211 A HN 0.302 nan 8.150 nan 0.000 0.503 212 K N -0.434 119.943 120.400 -0.039 0.000 2.509 212 K HA 0.327 4.647 4.320 0.000 0.000 0.266 212 K C -0.969 175.617 176.600 -0.024 0.000 0.987 212 K CA -0.748 55.526 56.287 -0.021 0.000 0.868 212 K CB 1.799 34.287 32.500 -0.021 0.000 1.421 212 K HN 0.736 nan 8.250 nan 0.000 0.444 213 E N 1.967 122.167 120.200 -0.000 0.000 2.152 213 E HA 0.027 4.377 4.350 0.000 0.000 0.285 213 E C -0.788 175.804 176.600 -0.013 0.000 1.043 213 E CA -0.132 56.270 56.400 0.002 0.000 0.839 213 E CB 0.875 30.592 29.700 0.029 0.000 1.069 213 E HN 0.611 nan 8.360 nan 0.000 0.399 214 T N 2.389 116.910 114.554 -0.055 0.000 3.416 214 T HA 0.049 4.399 4.350 0.000 0.000 0.247 214 T C 0.386 175.087 174.700 0.002 0.000 0.973 214 T CA -0.336 61.718 62.100 -0.076 0.000 1.166 214 T CB -0.069 68.639 68.868 -0.266 0.000 1.040 214 T HN 0.285 nan 8.240 nan 0.000 0.746 215 T N 3.296 117.882 114.554 0.053 0.000 2.902 215 T HA 0.515 4.865 4.350 0.000 0.000 0.280 215 T C 0.437 175.203 174.700 0.110 0.000 0.992 215 T CA 0.273 62.413 62.100 0.067 0.000 1.015 215 T CB 0.422 69.320 68.868 0.048 0.000 1.044 215 T HN 1.002 nan 8.240 nan 0.000 0.520 240 Y N -0.166 120.126 120.300 -0.012 0.000 2.264 240 Y HA 0.460 5.011 4.550 0.000 0.000 0.090 240 Y C 0.118 176.000 175.900 -0.030 0.000 1.174 240 Y CA 0.443 58.532 58.100 -0.018 0.000 1.723 240 Y CB 0.623 39.075 38.460 -0.014 0.000 1.091 240 Y HN 0.156 nan 8.280 nan 0.000 0.216 241 D N -1.062 119.505 120.400 0.279 0.000 2.617 241 D HA 0.043 4.683 4.640 0.000 0.000 0.124 241 D C -0.035 176.202 176.300 -0.104 0.000 1.490 241 D CA 0.171 54.200 54.000 0.048 0.000 1.487 241 D CB 0.205 41.014 40.800 0.016 0.000 1.992 241 D HN 0.312 nan 8.370 nan 0.000 0.237 242 K N 2.106 122.317 120.400 -0.315 0.000 2.972 242 K HA 0.132 4.452 4.320 0.000 0.000 0.257 242 K C 0.140 176.643 176.600 -0.162 0.000 1.118 242 K CA 0.564 56.571 56.287 -0.466 0.000 1.142 242 K CB -0.207 31.785 32.500 -0.847 0.000 1.252 242 K HN -0.041 nan 8.250 nan 0.000 0.266 243 S N -1.063 114.635 115.700 -0.004 0.000 2.699 243 S HA -0.015 4.455 4.470 0.000 0.000 0.277 243 S C 1.729 176.420 174.600 0.151 0.000 1.062 243 S CA -0.076 58.183 58.200 0.098 0.000 1.116 243 S CB -0.249 63.005 63.200 0.089 0.000 0.977 243 S HN 0.566 nan 8.310 nan 0.000 0.498 244 C N 3.179 122.549 119.300 0.116 0.000 2.401 244 C HA -0.127 4.333 4.460 0.000 0.000 0.276 244 C C 2.328 177.450 174.990 0.221 0.000 1.233 244 C CA 1.109 60.230 59.018 0.171 0.000 1.753 244 C CB -1.241 26.560 27.740 0.102 0.000 2.029 244 C HN 0.516 nan 8.230 nan 0.000 0.478 245 D N 0.844 121.334 120.400 0.149 0.000 2.133 245 D HA -0.131 4.509 4.640 0.000 0.000 0.195 245 D C 2.201 178.546 176.300 0.075 0.000 0.997 245 D CA 1.294 55.366 54.000 0.121 0.000 0.840 245 D CB -0.381 40.571 40.800 0.252 0.000 0.947 245 D HN 0.341 nan 8.370 nan 0.000 0.452 246 M N -0.223 119.449 119.600 0.120 0.000 2.126 246 M HA -0.162 4.318 4.480 0.000 0.000 0.259 246 M C 2.218 178.582 176.300 0.106 0.000 1.073 246 M CA 1.111 56.456 55.300 0.074 0.000 1.103 246 M CB -1.804 30.877 32.600 0.136 0.000 1.284 246 M HN 0.378 nan 8.290 nan 0.000 0.420 247 W N 1.775 123.085 121.300 0.016 0.000 2.256 247 W HA -0.379 4.281 4.660 0.000 0.000 0.341 247 W C 2.051 178.569 176.519 -0.002 0.000 1.372 247 W CA 2.841 60.192 57.345 0.010 0.000 1.342 247 W CB -0.928 28.536 29.460 0.007 0.000 1.107 247 W HN 0.316 nan 8.180 nan 0.000 0.474 248 S N 1.526 117.153 115.700 -0.122 0.000 2.348 248 S HA -0.224 4.246 4.470 0.000 0.000 0.221 248 S C 1.951 176.417 174.600 -0.223 0.000 1.033 248 S CA 1.938 59.984 58.200 -0.255 0.000 1.010 248 S CB -1.055 62.112 63.200 -0.056 0.000 0.891 248 S HN 0.360 nan 8.310 nan 0.000 0.442 249 L N 1.568 122.707 121.223 -0.141 0.000 1.991 249 L HA -0.227 4.113 4.340 0.000 0.000 0.221 249 L C 2.823 179.665 176.870 -0.047 0.000 1.079 249 L CA 1.598 56.377 54.840 -0.102 0.000 0.778 249 L CB -1.621 40.322 42.059 -0.193 0.000 0.893 249 L HN 0.468 nan 8.230 nan 0.000 0.437 250 G N -0.228 108.520 108.800 -0.087 0.000 2.628 250 G HA2 -0.300 3.660 3.960 0.000 0.000 0.217 250 G HA3 -0.300 3.660 3.960 0.000 0.000 0.217 250 G C 1.535 176.302 174.900 -0.223 0.000 1.240 250 G CA 1.518 46.539 45.100 -0.131 0.000 0.792 250 G HN 0.212 nan 8.290 nan 0.000 0.593 251 V N 1.746 121.358 119.914 -0.503 0.000 2.236 251 V HA -0.315 3.805 4.120 0.000 0.000 0.255 251 V C 2.867 178.912 176.094 -0.083 0.000 1.068 251 V CA 2.058 64.094 62.300 -0.440 0.000 1.044 251 V CB -0.597 30.877 31.823 -0.580 0.000 0.653 251 V HN 0.385 nan 8.190 nan 0.000 0.448 252 I N -1.069 119.494 120.570 -0.011 0.000 2.151 252 I HA -0.351 3.819 4.170 0.000 0.000 0.243 252 I C 2.416 178.700 176.117 0.279 0.000 1.080 252 I CA 2.411 63.825 61.300 0.189 0.000 1.339 252 I CB -1.050 37.011 38.000 0.103 0.000 1.039 252 I HN 0.385 nan 8.210 nan 0.000 0.409 253 M N -0.537 119.186 119.600 0.206 0.000 2.086 253 M HA -0.285 4.195 4.480 0.000 0.000 0.261 253 M C 2.517 178.978 176.300 0.270 0.000 1.067 253 M CA 1.844 57.296 55.300 0.253 0.000 1.116 253 M CB -0.447 32.282 32.600 0.215 0.000 1.348 253 M HN 0.151 nan 8.290 nan 0.000 0.407 254 Y N 0.987 121.351 120.300 0.106 0.000 1.993 254 Y HA -0.365 4.185 4.550 0.000 0.000 0.267 254 Y C 1.971 177.958 175.900 0.145 0.000 1.155 254 Y CA 2.674 60.868 58.100 0.157 0.000 1.105 254 Y CB -0.388 38.086 38.460 0.024 0.000 0.960 254 Y HN 0.232 nan 8.280 nan 0.000 0.486 255 I N 0.157 120.815 120.570 0.146 0.000 2.248 255 I HA -0.363 3.807 4.170 0.000 0.000 0.248 255 I C 2.376 178.466 176.117 -0.045 0.000 1.107 255 I CA 1.298 62.567 61.300 -0.051 0.000 1.373 255 I CB -0.648 37.310 38.000 -0.070 0.000 1.055 255 I HN 0.333 nan 8.210 nan 0.000 0.418 256 L N 0.119 121.483 121.223 0.235 0.000 2.447 256 L HA -0.200 4.140 4.340 0.000 0.000 0.225 256 L C 1.993 178.956 176.870 0.154 0.000 1.148 256 L CA 0.743 55.798 54.840 0.358 0.000 0.808 256 L CB 0.021 42.320 42.059 0.400 0.000 0.928 256 L HN 0.341 nan 8.230 nan 0.000 0.448 257 L N -2.082 119.123 121.223 -0.031 0.000 2.675 257 L HA 0.018 4.358 4.340 0.000 0.000 0.178 257 L C 2.425 179.003 176.870 -0.488 0.000 1.135 257 L CA 1.080 55.812 54.840 -0.181 0.000 0.855 257 L CB -1.302 40.670 42.059 -0.144 0.000 1.235 257 L HN 0.353 nan 8.230 nan 0.000 0.499 258 C N -0.125 118.676 119.300 -0.832 0.000 6.923 258 C HA 0.467 4.927 4.460 0.000 0.000 0.287 258 C C 1.544 176.161 174.990 -0.622 0.000 1.219 258 C CA 0.631 59.080 59.018 -0.948 0.000 1.955 258 C CB -0.900 26.068 27.740 -1.287 0.000 1.921 258 C HN 0.666 nan 8.230 nan 0.000 0.357 259 G N -0.953 107.405 108.800 -0.737 0.000 4.726 259 G HA2 0.339 4.299 3.960 0.000 0.000 0.222 259 G HA3 0.339 4.299 3.960 0.000 0.000 0.222 259 G C -0.449 174.354 174.900 -0.162 0.000 0.744 259 G CA 0.250 45.135 45.100 -0.358 0.000 1.166 259 G HN 1.010 nan 8.290 nan 0.000 0.755 260 Y N -1.698 118.617 120.300 0.025 0.000 2.644 260 Y HA 0.903 5.453 4.550 0.000 0.000 0.338 260 Y C -2.790 173.300 175.900 0.316 0.000 1.119 260 Y CA -3.129 55.056 58.100 0.141 0.000 1.060 260 Y CB 1.087 39.654 38.460 0.178 0.000 1.294 260 Y HN 0.009 nan 8.280 nan 0.000 0.472 261 P HA 0.465 nan 4.420 nan 0.000 0.310 261 P C -2.502 174.924 177.300 0.210 0.000 1.309 261 P CA -1.612 61.655 63.100 0.279 0.000 0.769 261 P CB 1.122 32.821 31.700 -0.002 0.000 1.327 262 P HA 0.164 nan 4.420 nan 0.000 0.317 262 P C -0.673 176.558 177.300 -0.115 0.000 1.427 262 P CA 0.537 63.496 63.100 -0.235 0.000 0.820 262 P CB 0.063 31.394 31.700 -0.615 0.000 1.894 263 F N -1.945 117.643 119.950 -0.604 0.000 3.773 263 F HA 0.174 4.701 4.527 0.000 0.000 0.453 263 F C -0.748 175.034 175.800 -0.029 0.000 0.840 263 F CA -0.286 57.561 58.000 -0.255 0.000 1.623 263 F CB -0.340 38.623 39.000 -0.062 0.000 2.684 263 F HN 0.197 nan 8.300 nan 0.000 0.794 264 Y N 0.825 121.227 120.300 0.169 0.000 2.560 264 Y HA 0.724 5.274 4.550 0.000 0.000 0.101 264 Y C 0.849 176.785 175.900 0.059 0.000 0.908 264 Y CA -0.443 57.744 58.100 0.144 0.000 1.810 264 Y CB 0.556 39.077 38.460 0.102 0.000 1.135 264 Y HN 0.169 nan 8.280 nan 0.000 0.244 283 Q N -0.326 119.302 119.800 -0.287 0.000 2.256 283 Q HA 0.605 4.945 4.340 0.000 0.000 0.257 283 Q C -1.405 174.746 176.000 0.252 0.000 0.936 283 Q CA -0.934 54.857 55.803 -0.020 0.000 0.903 283 Q CB 1.225 29.919 28.738 -0.073 0.000 1.263 283 Q HN 0.659 nan 8.270 nan 0.000 0.440 284 Y N 1.361 121.697 120.300 0.059 0.000 2.388 284 Y HA 0.517 5.067 4.550 0.000 0.000 0.328 284 Y C -0.480 175.174 175.900 -0.409 0.000 0.963 284 Y CA -0.912 57.097 58.100 -0.153 0.000 1.240 284 Y CB 0.778 39.043 38.460 -0.324 0.000 1.118 284 Y HN 0.481 nan 8.280 nan 0.000 0.484 285 E N 2.469 122.499 120.200 -0.283 0.000 2.622 285 E HA 0.368 4.718 4.350 0.000 0.000 0.255 285 E C -1.378 174.850 176.600 -0.620 0.000 1.313 285 E CA -0.774 55.445 56.400 -0.302 0.000 1.011 285 E CB 0.827 30.485 29.700 -0.070 0.000 1.173 285 E HN 0.682 nan 8.360 nan 0.000 0.601 286 F N 0.272 120.211 119.950 -0.018 0.000 2.794 286 F HA 0.264 4.791 4.527 0.000 0.000 0.353 286 F C -2.291 173.717 175.800 0.346 0.000 1.371 286 F CA -1.674 56.222 58.000 -0.173 0.000 1.173 286 F CB 0.888 39.616 39.000 -0.454 0.000 1.693 286 F HN 0.080 nan 8.300 nan 0.000 0.606 287 P HA -0.040 nan 4.420 nan 0.000 0.265 287 P C 0.448 177.989 177.300 0.401 0.000 1.167 287 P CA 0.726 64.105 63.100 0.465 0.000 0.760 287 P CB 0.784 32.739 31.700 0.426 0.000 0.783 288 N N 4.508 123.336 118.700 0.214 0.000 2.006 288 N HA -0.149 4.591 4.740 0.000 0.000 0.196 288 N C -0.982 174.569 175.510 0.069 0.000 1.057 288 N CA 1.043 54.180 53.050 0.144 0.000 0.853 288 N CB -1.423 37.114 38.487 0.083 0.000 1.051 288 N HN 0.510 nan 8.380 nan 0.000 0.423 289 P HA -0.081 nan 4.420 nan 0.000 0.234 289 P C -0.055 177.056 177.300 -0.315 0.000 1.162 289 P CA 1.504 64.513 63.100 -0.152 0.000 0.759 289 P CB 0.180 31.759 31.700 -0.201 0.000 0.813 290 E N -2.104 117.951 120.200 -0.241 0.000 3.203 290 E HA 0.106 4.456 4.350 0.000 0.000 0.200 290 E C -0.196 176.243 176.600 -0.268 0.000 1.089 290 E CA 0.036 56.221 56.400 -0.359 0.000 1.430 290 E CB -0.663 28.669 29.700 -0.614 0.000 1.328 290 E HN 0.103 nan 8.360 nan 0.000 0.580 291 W N 2.971 124.313 121.300 0.070 0.000 2.605 291 W HA 0.287 4.947 4.660 0.000 0.000 0.327 291 W C 0.859 177.415 176.519 0.062 0.000 1.332 291 W CA 0.095 57.503 57.345 0.105 0.000 1.403 291 W CB 0.307 29.916 29.460 0.248 0.000 1.452 291 W HN 0.121 nan 8.180 nan 0.000 0.503 292 S N 0.556 116.387 115.700 0.217 0.000 4.261 292 S HA 0.074 4.544 4.470 0.000 0.000 0.232 292 S C 1.245 175.901 174.600 0.094 0.000 1.122 292 S CA -0.052 58.224 58.200 0.127 0.000 1.487 292 S CB 0.394 63.645 63.200 0.085 0.000 1.550 292 S HN 0.429 nan 8.310 nan 0.000 0.699 293 E N 1.869 122.109 120.200 0.067 0.000 2.515 293 E HA 0.020 4.370 4.350 0.000 0.000 0.201 293 E C 0.300 176.931 176.600 0.051 0.000 1.071 293 E CA 0.453 56.882 56.400 0.049 0.000 0.880 293 E CB -1.040 28.683 29.700 0.039 0.000 0.828 293 E HN 0.430 nan 8.360 nan 0.000 0.540 294 V N 3.584 123.539 119.914 0.069 0.000 2.529 294 V HA -0.113 4.007 4.120 0.000 0.000 0.249 294 V C 0.335 176.464 176.094 0.057 0.000 1.021 294 V CA 0.625 62.968 62.300 0.072 0.000 1.203 294 V CB -2.011 29.872 31.823 0.100 0.000 1.136 294 V HN 0.363 nan 8.190 nan 0.000 0.474 295 S N 2.800 118.521 115.700 0.035 0.000 4.588 295 S HA -0.224 4.246 4.470 0.000 0.000 0.498 295 S C 1.188 175.774 174.600 -0.023 0.000 0.720 295 S CA 0.917 59.122 58.200 0.010 0.000 1.257 295 S CB -0.496 62.713 63.200 0.015 0.000 1.968 295 S HN 0.972 nan 8.310 nan 0.000 0.362 296 E N 2.213 122.393 120.200 -0.033 0.000 2.331 296 E HA -0.295 4.055 4.350 0.000 0.000 0.199 296 E C 1.676 178.226 176.600 -0.083 0.000 1.008 296 E CA 1.160 57.513 56.400 -0.078 0.000 0.843 296 E CB -0.243 29.412 29.700 -0.075 0.000 0.761 296 E HN 0.987 nan 8.360 nan 0.000 0.507 297 E N 1.880 122.049 120.200 -0.053 0.000 2.058 297 E HA -0.203 4.147 4.350 0.000 0.000 0.194 297 E C 2.141 178.678 176.600 -0.105 0.000 0.997 297 E CA 1.798 58.173 56.400 -0.042 0.000 0.801 297 E CB 0.035 29.741 29.700 0.009 0.000 0.746 297 E HN 0.222 nan 8.360 nan 0.000 0.450 298 V N 1.607 121.420 119.914 -0.168 0.000 2.270 298 V HA -0.247 3.873 4.120 0.000 0.000 0.245 298 V C 2.329 178.268 176.094 -0.259 0.000 1.043 298 V CA 2.281 64.375 62.300 -0.342 0.000 1.014 298 V CB -0.573 30.951 31.823 -0.498 0.000 0.645 298 V HN 0.259 nan 8.190 nan 0.000 0.447 299 K N -0.348 119.950 120.400 -0.171 0.000 2.366 299 K HA -0.264 4.056 4.320 0.000 0.000 0.202 299 K C 1.954 178.469 176.600 -0.141 0.000 1.045 299 K CA 1.804 57.994 56.287 -0.162 0.000 0.934 299 K CB -0.338 32.006 32.500 -0.259 0.000 0.746 299 K HN 0.506 nan 8.250 nan 0.000 0.470 300 M N 0.539 120.054 119.600 -0.141 0.000 2.111 300 M HA -0.175 4.305 4.480 0.000 0.000 0.257 300 M C 1.904 178.126 176.300 -0.129 0.000 1.096 300 M CA 1.278 56.510 55.300 -0.113 0.000 1.117 300 M CB -0.220 32.319 32.600 -0.102 0.000 1.265 300 M HN 0.084 nan 8.290 nan 0.000 0.427 301 L N 1.175 122.262 121.223 -0.226 0.000 2.054 301 L HA -0.346 3.994 4.340 0.000 0.000 0.240 301 L C 2.218 179.007 176.870 -0.134 0.000 1.107 301 L CA 2.604 57.285 54.840 -0.265 0.000 0.833 301 L CB -1.081 40.724 42.059 -0.423 0.000 0.929 301 L HN 0.561 nan 8.230 nan 0.000 0.447 302 I N -1.359 119.139 120.570 -0.121 0.000 2.188 302 I HA -0.483 3.687 4.170 0.000 0.000 0.246 302 I C 2.535 178.633 176.117 -0.032 0.000 1.033 302 I CA 1.867 63.133 61.300 -0.056 0.000 1.307 302 I CB -0.680 37.306 38.000 -0.023 0.000 1.005 302 I HN 0.325 nan 8.210 nan 0.000 0.421 303 R N 0.633 121.137 120.500 0.007 0.000 2.196 303 R HA -0.259 4.081 4.340 0.000 0.000 0.227 303 R C 2.131 178.462 176.300 0.052 0.000 1.108 303 R CA 2.452 58.592 56.100 0.066 0.000 0.884 303 R CB -1.042 29.294 30.300 0.062 0.000 0.839 303 R HN 0.535 nan 8.270 nan 0.000 0.431 304 N N 0.294 119.012 118.700 0.029 0.000 2.247 304 N HA -0.203 4.537 4.740 0.000 0.000 0.189 304 N C 1.763 177.320 175.510 0.077 0.000 1.009 304 N CA 0.888 53.966 53.050 0.047 0.000 0.872 304 N CB -0.057 38.443 38.487 0.021 0.000 0.980 304 N HN 0.079 nan 8.380 nan 0.000 0.436 305 L N 0.313 121.576 121.223 0.067 0.000 2.068 305 L HA -0.073 4.267 4.340 0.000 0.000 0.204 305 L C 1.942 178.876 176.870 0.107 0.000 1.076 305 L CA 0.820 55.721 54.840 0.103 0.000 0.753 305 L CB -0.308 41.806 42.059 0.091 0.000 0.910 305 L HN 0.197 nan 8.230 nan 0.000 0.439 306 L N -0.132 121.123 121.223 0.054 0.000 2.395 306 L HA -0.009 4.331 4.340 0.000 0.000 0.218 306 L C 0.597 177.625 176.870 0.263 0.000 1.130 306 L CA 0.544 55.429 54.840 0.074 0.000 0.826 306 L CB -0.971 41.000 42.059 -0.147 0.000 0.941 306 L HN 0.231 nan 8.230 nan 0.000 0.451 307 K N 1.110 121.628 120.400 0.196 0.000 2.392 307 K HA -0.159 4.161 4.320 0.000 0.000 0.259 307 K C 1.568 178.291 176.600 0.205 0.000 1.141 307 K CA 0.651 57.047 56.287 0.181 0.000 1.208 307 K CB -0.511 32.068 32.500 0.132 0.000 0.786 307 K HN 0.333 nan 8.250 nan 0.000 0.498 308 T N -0.866 113.797 114.554 0.182 0.000 3.118 308 T HA -0.115 4.235 4.350 0.000 0.000 0.269 308 T C 0.612 175.329 174.700 0.027 0.000 1.166 308 T CA 0.579 62.737 62.100 0.096 0.000 1.073 308 T CB 0.069 68.985 68.868 0.081 0.000 0.884 308 T HN 0.376 nan 8.240 nan 0.000 0.550 309 E N 2.133 122.368 120.200 0.058 0.000 2.392 309 E HA 0.204 4.554 4.350 0.000 0.000 0.256 309 E C -1.562 175.058 176.600 0.032 0.000 1.145 309 E CA -2.211 54.212 56.400 0.037 0.000 0.929 309 E CB 0.994 30.726 29.700 0.052 0.000 0.998 309 E HN 0.186 nan 8.360 nan 0.000 0.442 310 P HA 0.025 nan 4.420 nan 0.000 0.214 310 P C 0.212 177.550 177.300 0.063 0.000 1.152 310 P CA 0.673 63.794 63.100 0.035 0.000 0.874 310 P CB 0.044 31.756 31.700 0.020 0.000 0.782 311 T N 0.594 115.181 114.554 0.055 0.000 2.734 311 T HA 0.011 4.361 4.350 0.000 0.000 0.314 311 T C 0.807 175.548 174.700 0.069 0.000 1.057 311 T CA 0.566 62.704 62.100 0.063 0.000 1.047 311 T CB -0.139 68.757 68.868 0.047 0.000 0.991 311 T HN 0.121 nan 8.240 nan 0.000 0.540 312 Q N -0.284 119.559 119.800 0.072 0.000 2.264 312 Q HA -0.241 4.099 4.340 0.000 0.000 0.207 312 Q C 0.046 176.100 176.000 0.089 0.000 0.702 312 Q CA 1.477 57.323 55.803 0.072 0.000 1.411 312 Q CB -1.379 27.395 28.738 0.059 0.000 1.717 312 Q HN 0.618 nan 8.270 nan 0.000 0.683 313 R N 1.077 121.640 120.500 0.105 0.000 2.612 313 R HA 0.155 4.495 4.340 0.000 0.000 0.273 313 R C 0.321 176.702 176.300 0.135 0.000 1.376 313 R CA 0.280 56.459 56.100 0.131 0.000 1.171 313 R CB -0.340 30.057 30.300 0.161 0.000 1.151 313 R HN 0.499 nan 8.270 nan 0.000 0.560 314 M N 3.085 122.760 119.600 0.126 0.000 2.311 314 M HA -0.170 4.310 4.480 0.000 0.000 0.542 314 M C 0.291 176.693 176.300 0.169 0.000 1.414 314 M CA 1.062 56.444 55.300 0.138 0.000 0.774 314 M CB -0.105 32.577 32.600 0.136 0.000 1.888 314 M HN 0.612 nan 8.290 nan 0.000 0.541 315 T N 2.835 117.476 114.554 0.146 0.000 2.856 315 T HA 0.020 4.370 4.350 0.000 0.000 0.329 315 T C 1.065 175.871 174.700 0.177 0.000 1.094 315 T CA 0.248 62.435 62.100 0.146 0.000 1.112 315 T CB 0.650 69.590 68.868 0.120 0.000 1.009 315 T HN 0.740 nan 8.240 nan 0.000 0.550 316 I N 2.144 122.793 120.570 0.131 0.000 2.142 316 I HA -0.159 4.011 4.170 0.000 0.000 0.240 316 I C 2.499 178.699 176.117 0.138 0.000 1.078 316 I CA 2.301 63.644 61.300 0.072 0.000 1.343 316 I CB -0.792 37.120 38.000 -0.147 0.000 1.046 316 I HN 0.989 nan 8.210 nan 0.000 0.405 317 T N 0.263 114.874 114.554 0.095 0.000 2.624 317 T HA -0.329 4.021 4.350 0.000 0.000 0.266 317 T C 1.677 176.452 174.700 0.125 0.000 1.050 317 T CA 2.227 64.381 62.100 0.090 0.000 1.163 317 T CB -0.876 68.038 68.868 0.076 0.000 0.861 317 T HN 0.546 nan 8.240 nan 0.000 0.443 318 E N 0.379 120.662 120.200 0.139 0.000 2.012 318 E HA -0.106 4.244 4.350 0.000 0.000 0.197 318 E C 1.910 178.625 176.600 0.193 0.000 1.007 318 E CA 1.278 57.764 56.400 0.142 0.000 0.816 318 E CB -0.425 29.354 29.700 0.132 0.000 0.762 318 E HN 0.467 nan 8.360 nan 0.000 0.451 319 F N 1.394 121.382 119.950 0.062 0.000 2.127 319 F HA -0.344 4.183 4.527 0.000 0.000 0.299 319 F C 2.297 178.152 175.800 0.093 0.000 1.068 319 F CA 1.852 59.895 58.000 0.072 0.000 1.263 319 F CB -0.258 38.773 39.000 0.052 0.000 1.016 319 F HN 0.020 nan 8.300 nan 0.000 0.491 320 M N 0.917 120.778 119.600 0.435 0.000 2.086 320 M HA -0.195 4.285 4.480 0.000 0.000 0.261 320 M C 1.786 178.157 176.300 0.118 0.000 1.067 320 M CA 1.970 57.451 55.300 0.303 0.000 1.116 320 M CB -0.896 31.826 32.600 0.203 0.000 1.348 320 M HN 0.180 nan 8.290 nan 0.000 0.407 321 N N -0.505 118.254 118.700 0.098 0.000 2.094 321 N HA -0.194 4.546 4.740 0.000 0.000 0.191 321 N C 0.671 176.204 175.510 0.037 0.000 1.023 321 N CA 1.011 54.097 53.050 0.059 0.000 0.857 321 N CB -0.718 37.805 38.487 0.061 0.000 1.013 321 N HN 0.474 nan 8.380 nan 0.000 0.426 322 H N 1.685 120.727 119.070 -0.045 0.000 3.038 322 H HA -0.042 4.514 4.556 0.000 0.000 0.338 322 H C -1.530 173.789 175.328 -0.015 0.000 1.041 322 H CA -0.891 55.130 56.048 -0.044 0.000 1.394 322 H CB 0.846 30.552 29.762 -0.093 0.000 1.357 322 H HN 0.001 nan 8.280 nan 0.000 0.600 323 P HA -0.259 nan 4.420 nan 0.000 0.210 323 P C 1.407 178.657 177.300 -0.083 0.000 1.151 323 P CA 1.735 64.614 63.100 -0.369 0.000 0.949 323 P CB -0.491 30.936 31.700 -0.454 0.000 0.786 324 W N 0.009 121.250 121.300 -0.098 0.000 2.255 324 W HA -0.270 4.390 4.660 0.000 0.000 0.318 324 W C 1.994 178.534 176.519 0.034 0.000 1.277 324 W CA 1.619 59.007 57.345 0.070 0.000 1.286 324 W CB -0.923 28.647 29.460 0.184 0.000 1.132 324 W HN -0.143 nan 8.180 nan 0.000 0.504 325 I N 0.581 121.234 120.570 0.138 0.000 2.110 325 I HA -0.276 3.894 4.170 0.000 0.000 0.236 325 I C 2.376 178.451 176.117 -0.071 0.000 1.068 325 I CA 2.230 63.528 61.300 -0.003 0.000 1.333 325 I CB -1.817 36.200 38.000 0.029 0.000 1.054 325 I HN 0.137 nan 8.210 nan 0.000 0.402 326 M N -0.336 119.240 119.600 -0.040 0.000 2.776 326 M HA -0.031 4.449 4.480 0.000 0.000 0.233 326 M C 1.528 177.777 176.300 -0.085 0.000 1.078 326 M CA 0.978 56.248 55.300 -0.051 0.000 1.058 326 M CB -0.417 32.162 32.600 -0.036 0.000 1.611 326 M HN 0.111 nan 8.290 nan 0.000 0.541 327 Q N 1.697 121.417 119.800 -0.134 0.000 1.969 327 Q HA -0.120 4.220 4.340 0.000 0.000 0.198 327 Q C 2.062 177.981 176.000 -0.135 0.000 0.978 327 Q CA 2.365 58.082 55.803 -0.143 0.000 0.830 327 Q CB -0.350 28.264 28.738 -0.207 0.000 0.896 327 Q HN 0.911 nan 8.270 nan 0.000 0.431 328 S N -1.401 114.192 115.700 -0.178 0.000 1.728 328 S HA -0.234 4.236 4.470 0.000 0.000 0.226 328 S C 0.466 174.985 174.600 -0.136 0.000 0.868 328 S CA 2.106 60.217 58.200 -0.147 0.000 1.531 328 S CB -1.599 61.545 63.200 -0.092 0.000 2.005 328 S HN 0.357 nan 8.310 nan 0.000 0.534 329 T N 1.015 115.508 114.554 -0.103 0.000 3.135 329 T HA 0.731 5.081 4.350 0.000 0.000 0.357 329 T C -0.153 174.514 174.700 -0.055 0.000 1.112 329 T CA -0.441 61.612 62.100 -0.078 0.000 1.290 329 T CB 1.643 70.475 68.868 -0.061 0.000 1.018 329 T HN 0.428 nan 8.240 nan 0.000 0.527 330 K N 0.912 121.284 120.400 -0.046 0.000 2.524 330 K HA 0.110 4.430 4.320 0.000 0.000 0.181 330 K C 0.141 176.756 176.600 0.025 0.000 1.665 330 K CA 0.042 56.323 56.287 -0.011 0.000 1.037 330 K CB 1.156 33.653 32.500 -0.006 0.000 1.476 330 K HN 0.393 nan 8.250 nan 0.000 0.583 331 V N 4.121 124.048 119.914 0.023 0.000 2.763 331 V HA 0.063 4.183 4.120 0.000 0.000 0.306 331 V C -2.151 173.998 176.094 0.093 0.000 1.059 331 V CA -0.845 61.529 62.300 0.122 0.000 1.138 331 V CB 0.234 32.115 31.823 0.096 0.000 0.940 331 V HN 0.072 nan 8.190 nan 0.000 0.489 332 P HA -0.095 nan 4.420 nan 0.000 0.261 332 P C 0.303 177.627 177.300 0.040 0.000 1.165 332 P CA 0.603 63.748 63.100 0.075 0.000 0.759 332 P CB 0.262 32.015 31.700 0.090 0.000 0.772 333 Q N 1.708 121.513 119.800 0.008 0.000 2.431 333 Q HA -0.011 4.329 4.340 0.000 0.000 0.210 333 Q C -0.323 175.661 176.000 -0.026 0.000 0.958 333 Q CA 0.156 55.945 55.803 -0.023 0.000 0.957 333 Q CB -0.338 28.385 28.738 -0.024 0.000 1.007 333 Q HN 0.473 nan 8.270 nan 0.000 0.511 334 T N 3.646 118.198 114.554 -0.003 0.000 2.923 334 T HA 0.001 4.351 4.350 0.000 0.000 0.309 334 T C -2.394 172.287 174.700 -0.032 0.000 1.059 334 T CA -0.685 61.413 62.100 -0.004 0.000 1.133 334 T CB 0.270 69.150 68.868 0.019 0.000 1.053 334 T HN 0.277 nan 8.240 nan 0.000 0.530 335 P HA 0.200 nan 4.420 nan 0.000 0.271 335 P C -0.623 176.619 177.300 -0.096 0.000 1.226 335 P CA -0.112 62.933 63.100 -0.092 0.000 0.765 335 P CB 0.405 32.028 31.700 -0.129 0.000 0.835 336 L N 4.655 125.835 121.223 -0.071 0.000 2.272 336 L HA 0.266 4.606 4.340 0.000 0.000 0.289 336 L C 1.918 178.743 176.870 -0.075 0.000 1.032 336 L CA -0.738 54.091 54.840 -0.018 0.000 0.810 336 L CB 0.852 42.979 42.059 0.113 0.000 1.205 336 L HN 0.488 nan 8.230 nan 0.000 0.422 337 H N 1.572 120.595 119.070 -0.078 0.000 2.502 337 H HA -0.086 4.470 4.556 0.000 0.000 0.283 337 H C 1.408 176.681 175.328 -0.091 0.000 1.015 337 H CA 1.263 57.261 56.048 -0.083 0.000 1.298 337 H CB 0.284 29.976 29.762 -0.117 0.000 1.411 337 H HN 0.732 nan 8.280 nan 0.000 0.556 338 T N 1.054 115.608 114.554 0.000 0.000 2.578 338 T HA -0.333 4.017 4.350 0.000 0.000 0.252 338 T C 2.434 177.094 174.700 -0.066 0.000 1.192 338 T CA 2.765 64.828 62.100 -0.062 0.000 1.143 338 T CB -0.817 68.045 68.868 -0.010 0.000 0.848 338 T HN 0.582 nan 8.240 nan 0.000 0.450 339 S N 2.673 118.345 115.700 -0.048 0.000 2.378 339 S HA -0.238 4.232 4.470 0.000 0.000 0.221 339 S C 2.041 176.597 174.600 -0.073 0.000 1.037 339 S CA 1.513 59.663 58.200 -0.083 0.000 1.069 339 S CB -0.632 62.525 63.200 -0.072 0.000 1.006 339 S HN 0.575 nan 8.310 nan 0.000 0.423 340 R N 0.801 121.278 120.500 -0.038 0.000 2.096 340 R HA 0.033 4.373 4.340 0.000 0.000 0.235 340 R C 2.394 178.689 176.300 -0.008 0.000 1.127 340 R CA 1.144 57.231 56.100 -0.021 0.000 0.968 340 R CB -1.075 29.223 30.300 -0.003 0.000 0.861 340 R HN 0.341 nan 8.270 nan 0.000 0.440 341 V N 1.900 121.817 119.914 0.004 0.000 2.313 341 V HA -0.304 3.816 4.120 0.000 0.000 0.253 341 V C 2.263 178.346 176.094 -0.018 0.000 1.070 341 V CA 1.936 64.232 62.300 -0.006 0.000 1.057 341 V CB -0.411 31.377 31.823 -0.059 0.000 0.653 341 V HN 0.277 nan 8.190 nan 0.000 0.450 342 L N -1.015 120.166 121.223 -0.069 0.000 2.044 342 L HA -0.134 4.206 4.340 0.000 0.000 0.205 342 L C 2.511 179.336 176.870 -0.075 0.000 1.075 342 L CA 1.572 56.352 54.840 -0.100 0.000 0.747 342 L CB -0.664 41.252 42.059 -0.238 0.000 0.903 342 L HN 0.220 nan 8.230 nan 0.000 0.435 343 K N 0.237 120.593 120.400 -0.074 0.000 2.059 343 K HA -0.226 4.094 4.320 0.000 0.000 0.212 343 K C 0.984 177.573 176.600 -0.018 0.000 1.050 343 K CA 1.095 57.352 56.287 -0.050 0.000 0.927 343 K CB -0.349 32.126 32.500 -0.041 0.000 0.714 343 K HN 0.264 nan 8.250 nan 0.000 0.447 344 E N 2.278 122.477 120.200 -0.003 0.000 2.341 344 E HA -0.103 4.247 4.350 0.000 0.000 0.256 344 E C -1.058 175.561 176.600 0.031 0.000 1.125 344 E CA -0.011 56.400 56.400 0.018 0.000 0.939 344 E CB -0.097 29.620 29.700 0.028 0.000 0.991 344 E HN 0.146 nan 8.360 nan 0.000 0.458 345 D N 3.959 124.379 120.400 0.033 0.000 2.990 345 D HA -0.174 4.466 4.640 0.000 0.000 0.245 345 D C 0.327 176.660 176.300 0.054 0.000 1.120 345 D CA 0.657 54.688 54.000 0.051 0.000 0.838 345 D CB -0.563 40.280 40.800 0.071 0.000 1.000 345 D HN 0.588 nan 8.370 nan 0.000 0.420 346 K N 0.191 120.606 120.400 0.025 0.000 2.217 346 K HA -0.101 4.219 4.320 0.000 0.000 0.202 346 K C 1.997 178.641 176.600 0.074 0.000 1.051 346 K CA 0.812 57.103 56.287 0.007 0.000 0.952 346 K CB 0.158 32.640 32.500 -0.031 0.000 0.736 346 K HN 0.337 nan 8.250 nan 0.000 0.453 347 E N 0.923 121.166 120.200 0.072 0.000 2.077 347 E HA -0.175 4.175 4.350 0.000 0.000 0.193 347 E C 0.581 177.253 176.600 0.119 0.000 0.989 347 E CA 0.717 57.167 56.400 0.084 0.000 0.800 347 E CB 0.218 29.953 29.700 0.059 0.000 0.746 347 E HN 0.045 nan 8.360 nan 0.000 0.452 348 R N 0.307 120.885 120.500 0.130 0.000 2.419 348 R HA -0.010 4.330 4.340 0.000 0.000 0.305 348 R C 0.106 176.549 176.300 0.239 0.000 1.242 348 R CA -0.041 56.144 56.100 0.142 0.000 1.105 348 R CB -0.036 30.335 30.300 0.117 0.000 1.116 348 R HN 0.416 nan 8.270 nan 0.000 0.523 349 W N 3.325 124.624 121.300 -0.001 0.000 5.233 349 W HA 0.008 4.668 4.660 0.000 0.000 0.164 349 W C 0.550 177.061 176.519 -0.013 0.000 1.120 349 W CA 0.091 57.427 57.345 -0.016 0.000 1.836 349 W CB 0.130 29.577 29.460 -0.021 0.000 0.544 349 W HN 0.484 nan 8.180 nan 0.000 1.083 350 E N 1.327 121.594 120.200 0.111 0.000 2.208 350 E HA -0.282 4.068 4.350 0.000 0.000 0.202 350 E C 1.115 177.644 176.600 -0.118 0.000 1.014 350 E CA 2.502 58.899 56.400 -0.005 0.000 0.819 350 E CB -0.002 29.734 29.700 0.059 0.000 0.735 350 E HN 0.341 nan 8.360 nan 0.000 0.469 351 D N -0.535 119.807 120.400 -0.097 0.000 2.077 351 D HA -0.141 4.499 4.640 0.000 0.000 0.197 351 D C 2.037 178.179 176.300 -0.263 0.000 0.983 351 D CA 1.281 55.201 54.000 -0.133 0.000 0.841 351 D CB -0.512 40.248 40.800 -0.067 0.000 0.992 351 D HN -0.028 nan 8.370 nan 0.000 0.450 352 V N 2.004 121.719 119.914 -0.332 0.000 2.220 352 V HA -0.382 3.738 4.120 0.000 0.000 0.250 352 V C 2.431 178.086 176.094 -0.732 0.000 1.053 352 V CA 2.545 64.533 62.300 -0.520 0.000 1.019 352 V CB -1.061 30.388 31.823 -0.624 0.000 0.646 352 V HN 0.363 nan 8.190 nan 0.000 0.455 353 K N 0.820 120.440 120.400 -1.300 0.000 2.163 353 K HA -0.339 3.981 4.320 0.000 0.000 0.210 353 K C 2.082 178.421 176.600 -0.435 0.000 1.048 353 K CA 2.672 58.360 56.287 -0.999 0.000 0.928 353 K CB -0.425 31.503 32.500 -0.954 0.000 0.716 353 K HN 0.765 nan 8.250 nan 0.000 0.459 354 E N 0.829 120.821 120.200 -0.346 0.000 2.127 354 E HA -0.115 4.235 4.350 0.000 0.000 0.191 354 E C 1.559 178.061 176.600 -0.165 0.000 0.964 354 E CA 0.443 56.727 56.400 -0.193 0.000 0.832 354 E CB -0.025 29.595 29.700 -0.135 0.000 0.790 354 E HN 0.488 nan 8.360 nan 0.000 0.465 355 E N 0.316 120.400 120.200 -0.194 0.000 2.267 355 E HA -0.163 4.187 4.350 0.000 0.000 0.197 355 E C 1.946 178.468 176.600 -0.130 0.000 0.998 355 E CA 0.948 57.250 56.400 -0.163 0.000 0.830 355 E CB -0.042 29.529 29.700 -0.215 0.000 0.751 355 E HN 0.254 nan 8.360 nan 0.000 0.491 356 M N 0.133 119.643 119.600 -0.150 0.000 2.117 356 M HA -0.131 4.349 4.480 0.000 0.000 0.262 356 M C 1.960 178.240 176.300 -0.034 0.000 1.065 356 M CA 1.666 56.914 55.300 -0.086 0.000 1.114 356 M CB -0.692 31.827 32.600 -0.135 0.000 1.361 356 M HN 0.108 nan 8.290 nan 0.000 0.408 357 T N -0.140 114.375 114.554 -0.065 0.000 2.777 357 T HA -0.079 4.271 4.350 0.000 0.000 0.266 357 T C 1.957 176.654 174.700 -0.005 0.000 1.040 357 T CA 1.671 63.745 62.100 -0.045 0.000 1.141 357 T CB -0.358 68.472 68.868 -0.064 0.000 0.868 357 T HN 0.379 nan 8.240 nan 0.000 0.444 358 S N 2.343 118.028 115.700 -0.025 0.000 2.354 358 S HA -0.113 4.357 4.470 0.000 0.000 0.219 358 S C 2.688 177.284 174.600 -0.006 0.000 1.035 358 S CA 1.108 59.297 58.200 -0.017 0.000 1.037 358 S CB -1.051 62.122 63.200 -0.046 0.000 0.956 358 S HN 0.626 nan 8.310 nan 0.000 0.428 359 A N 1.830 124.645 122.820 -0.007 0.000 1.903 359 A HA -0.095 4.225 4.320 0.000 0.000 0.219 359 A C 1.663 179.263 177.584 0.028 0.000 1.191 359 A CA 1.368 53.419 52.037 0.022 0.000 0.638 359 A CB -0.960 18.102 19.000 0.103 0.000 0.823 359 A HN 0.395 nan 8.150 nan 0.000 0.451 360 L N -3.038 118.229 121.223 0.073 0.000 2.615 360 L HA 0.282 4.622 4.340 0.000 0.000 0.155 360 L C 2.301 179.228 176.870 0.094 0.000 1.194 360 L CA 0.247 55.141 54.840 0.091 0.000 1.826 360 L CB -0.446 41.667 42.059 0.090 0.000 2.324 360 L HN 0.601 nan 8.230 nan 0.000 0.520 361 A N -0.181 122.760 122.820 0.203 0.000 1.745 361 A HA -0.448 3.872 4.320 0.000 0.000 0.372 361 A C 1.950 179.626 177.584 0.152 0.000 3.357 361 A CA 3.846 56.109 52.037 0.377 0.000 1.070 361 A CB -2.667 16.575 19.000 0.403 0.000 1.452 361 A HN 0.885 nan 8.150 nan 0.000 0.705 362 T N -2.034 112.571 114.554 0.086 0.000 2.665 362 T HA -0.142 4.208 4.350 0.000 0.000 0.268 362 T C 1.261 175.951 174.700 -0.017 0.000 1.035 362 T CA 1.971 64.083 62.100 0.021 0.000 1.151 362 T CB -0.557 68.314 68.868 0.006 0.000 0.862 362 T HN 1.108 nan 8.240 nan 0.000 0.438 363 M N 2.619 122.195 119.600 -0.041 0.000 3.174 363 M HA -0.017 4.463 4.480 0.000 0.000 0.346 363 M C 0.285 176.547 176.300 -0.064 0.000 1.802 363 M CA 0.200 55.441 55.300 -0.098 0.000 1.477 363 M CB -0.564 31.927 32.600 -0.182 0.000 1.909 363 M HN 0.278 nan 8.290 nan 0.000 0.476 364 R N 0.000 120.465 120.500 -0.058 0.000 2.786 364 R HA 0.000 4.340 4.340 0.000 0.000 0.208 364 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 364 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 364 R HN 0.000 nan 8.270 nan 0.000 0.535