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 3isg_1_B DATA FIRST_RESID 18 DATA SEQUENCE STDISTVASP LFEXXGTEGC FLLYDAXXST NAEIAQFNKA KCATQMAPDS DATA SEQUENCE TFXIALSLMA FDAEIIXDQK TIFKWDKTPK GMEIWNSNHT PKTWMQFSVV DATA SEQUENCE WVSQEITQKI GLNKIKNYLK DFDYGNQDFS GDXXRNNGLT EAWLESSLKI DATA SEQUENCE SPEEQIQFLR KIINHNLPVK NSAIENTIEN MYLQDLDNST KLYGKTGAGF DATA SEQUENCE XTANRTLQNG WFEGFIISKS GHKYVFVSAL TGNLGSNLTS SIKAKKNAIT DATA SEQUENCE ILNTLNL 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 18 S HA 0.000 nan 4.470 nan 0.000 0.327 18 S C 0.000 174.597 174.600 -0.006 0.000 1.055 18 S CA 0.000 58.172 58.200 -0.046 0.000 1.107 18 S CB 0.000 63.174 63.200 -0.043 0.000 0.593 19 T N 2.412 116.970 114.554 0.007 0.000 2.761 19 T HA 0.312 4.679 4.350 0.029 0.000 0.296 19 T C -0.144 174.591 174.700 0.059 0.000 0.934 19 T CA 0.014 62.131 62.100 0.028 0.000 1.091 19 T CB 0.780 69.662 68.868 0.022 0.000 0.896 19 T HN 0.553 nan 8.240 nan 0.000 0.515 20 D N 3.306 123.743 120.400 0.062 0.000 2.338 20 D HA 0.050 4.708 4.640 0.029 0.000 0.255 20 D C 0.902 177.259 176.300 0.095 0.000 1.237 20 D CA -0.501 53.556 54.000 0.097 0.000 0.883 20 D CB 0.423 41.273 40.800 0.082 0.000 1.087 20 D HN 0.639 nan 8.370 nan 0.000 0.485 21 I N 0.846 121.494 120.570 0.130 0.000 3.856 21 I HA 0.134 4.321 4.170 0.029 0.000 0.333 21 I C 1.205 177.327 176.117 0.008 0.000 1.525 21 I CA -0.589 60.745 61.300 0.057 0.000 1.173 21 I CB 0.246 38.266 38.000 0.033 0.000 1.175 21 I HN -0.011 nan 8.210 nan 0.000 0.424 22 S N 1.815 117.576 115.700 0.102 0.000 2.387 22 S HA -0.232 4.255 4.470 0.029 0.000 0.230 22 S C 2.199 176.748 174.600 -0.085 0.000 1.035 22 S CA 2.454 60.687 58.200 0.055 0.000 1.014 22 S CB -0.619 62.728 63.200 0.244 0.000 0.836 22 S HN 0.828 nan 8.310 nan 0.000 0.466 23 T N -0.126 114.404 114.554 -0.040 0.000 2.833 23 T HA -0.026 4.342 4.350 0.029 0.000 0.269 23 T C 1.680 176.318 174.700 -0.104 0.000 1.054 23 T CA 1.282 63.349 62.100 -0.056 0.000 1.135 23 T CB -0.517 68.331 68.868 -0.033 0.000 0.869 23 T HN 0.236 nan 8.240 nan 0.000 0.466 24 V N 1.230 121.063 119.914 -0.135 0.000 2.500 24 V HA 0.275 4.413 4.120 0.029 0.000 0.243 24 V C 3.120 179.067 176.094 -0.245 0.000 1.039 24 V CA 1.130 63.329 62.300 -0.169 0.000 1.053 24 V CB -0.867 30.859 31.823 -0.162 0.000 0.695 24 V HN 0.639 nan 8.190 nan 0.000 0.463 25 A N -0.526 122.084 122.820 -0.349 0.000 1.930 25 A HA -0.093 4.245 4.320 0.029 0.000 0.215 25 A C 2.434 179.644 177.584 -0.622 0.000 1.176 25 A CA 1.637 53.381 52.037 -0.488 0.000 0.632 25 A CB -0.507 18.111 19.000 -0.637 0.000 0.819 25 A HN 0.454 nan 8.150 nan 0.000 0.445 26 S N 0.797 116.067 115.700 -0.717 0.000 2.359 26 S HA -0.115 4.373 4.470 0.029 0.000 0.223 26 S C -0.306 174.237 174.600 -0.096 0.000 1.039 26 S CA 1.985 59.981 58.200 -0.341 0.000 1.042 26 S CB -1.236 61.928 63.200 -0.060 0.000 0.915 26 S HN 0.488 nan 8.310 nan 0.000 0.439 27 P HA -0.005 nan 4.420 nan 0.000 0.218 27 P C 1.214 178.448 177.300 -0.110 0.000 1.149 27 P CA 0.817 63.868 63.100 -0.081 0.000 0.817 27 P CB -0.147 31.498 31.700 -0.093 0.000 0.785 28 L N -2.929 118.177 121.223 -0.196 0.000 2.201 28 L HA -0.074 4.283 4.340 0.029 0.000 0.212 28 L C 1.581 178.207 176.870 -0.406 0.000 1.105 28 L CA 1.263 55.900 54.840 -0.339 0.000 0.775 28 L CB -0.634 41.126 42.059 -0.498 0.000 0.913 28 L HN -0.070 nan 8.230 nan 0.000 0.440 29 F N -0.250 119.664 119.950 -0.060 0.000 2.664 29 F HA 0.182 4.729 4.527 0.032 0.000 0.303 29 F C 1.770 177.606 175.800 0.061 0.000 1.092 29 F CA -0.108 57.920 58.000 0.047 0.000 1.305 29 F CB -0.669 38.450 39.000 0.198 0.000 1.054 29 F HN -0.009 nan 8.300 nan 0.000 0.565 34 T N -1.906 112.723 114.554 0.124 0.000 2.865 34 T HA 0.647 5.014 4.350 0.029 0.000 0.294 34 T C -1.281 173.490 174.700 0.119 0.000 1.119 34 T CA -0.585 61.590 62.100 0.125 0.000 1.007 34 T CB 2.917 71.893 68.868 0.180 0.000 1.225 34 T HN -0.042 nan 8.240 nan 0.000 0.515 35 E N 0.256 120.488 120.200 0.054 0.000 1.963 35 E HA 0.563 4.931 4.350 0.029 0.000 0.274 35 E C 0.144 176.705 176.600 -0.065 0.000 1.061 35 E CA -0.166 56.225 56.400 -0.014 0.000 0.847 35 E CB -0.110 29.559 29.700 -0.052 0.000 1.083 35 E HN 0.942 nan 8.360 nan 0.000 0.402 36 G N 2.125 110.867 108.800 -0.097 0.000 2.537 36 G HA2 0.639 4.617 3.960 0.029 0.000 0.323 36 G HA3 0.639 4.617 3.960 0.029 0.000 0.323 36 G C -0.747 173.751 174.900 -0.669 0.000 1.207 36 G CA -0.260 44.566 45.100 -0.457 0.000 0.976 36 G HN 0.780 nan 8.290 nan 0.000 0.487 37 C N -1.668 117.175 119.300 -0.763 0.000 3.311 37 C HA 0.888 5.366 4.460 0.029 0.000 0.325 37 C C -1.457 173.507 174.990 -0.043 0.000 1.352 37 C CA -1.424 57.372 59.018 -0.370 0.000 1.308 37 C CB 0.826 28.395 27.740 -0.284 0.000 1.619 37 C HN 0.883 nan 8.230 nan 0.000 0.469 38 F N 0.953 120.935 119.950 0.054 0.000 2.596 38 F HA 0.836 5.381 4.527 0.031 0.000 0.311 38 F C -1.711 174.215 175.800 0.210 0.000 1.116 38 F CA -0.836 57.288 58.000 0.207 0.000 0.957 38 F CB 1.364 40.557 39.000 0.322 0.000 1.250 38 F HN 0.800 nan 8.300 nan 0.000 0.444 39 L N 6.288 127.224 121.223 -0.479 0.000 2.431 39 L HA 0.652 5.009 4.340 0.029 0.000 0.266 39 L C -1.770 174.889 176.870 -0.351 0.000 0.978 39 L CA -1.088 53.656 54.840 -0.159 0.000 0.822 39 L CB 2.232 44.339 42.059 0.080 0.000 1.310 39 L HN 0.610 nan 8.230 nan 0.000 0.409 40 L N 2.906 124.146 121.223 0.028 0.000 2.409 40 L HA 0.574 4.932 4.340 0.029 0.000 0.272 40 L C -1.715 175.316 176.870 0.270 0.000 0.980 40 L CA 0.024 54.972 54.840 0.180 0.000 0.826 40 L CB 1.525 43.743 42.059 0.265 0.000 1.268 40 L HN 0.352 nan 8.230 nan 0.000 0.407 41 Y N 1.991 122.389 120.300 0.162 0.000 2.485 41 Y HA 0.366 4.935 4.550 0.032 0.000 0.345 41 Y C -0.294 175.780 175.900 0.290 0.000 0.998 41 Y CA -0.818 57.389 58.100 0.178 0.000 1.059 41 Y CB 1.952 40.471 38.460 0.099 0.000 1.234 41 Y HN 0.646 nan 8.280 nan 0.000 0.461 42 D N 1.898 122.525 120.400 0.378 0.000 2.383 42 D HA 0.387 5.044 4.640 0.029 0.000 0.252 42 D C -0.088 176.324 176.300 0.186 0.000 1.166 42 D CA 0.044 54.212 54.000 0.281 0.000 0.879 42 D CB 0.763 41.695 40.800 0.219 0.000 1.164 42 D HN 0.659 nan 8.370 nan 0.000 0.462 47 T N -0.115 114.451 114.554 0.021 0.000 3.057 47 T HA 0.241 4.609 4.350 0.029 0.000 0.254 47 T C 0.728 175.483 174.700 0.091 0.000 1.094 47 T CA 1.163 63.292 62.100 0.049 0.000 1.088 47 T CB -0.217 68.686 68.868 0.058 0.000 0.934 47 T HN 0.234 nan 8.240 nan 0.000 0.497 48 N N 0.894 119.680 118.700 0.143 0.000 2.800 48 N HA -0.154 4.604 4.740 0.029 0.000 0.250 48 N C -0.033 175.639 175.510 0.270 0.000 1.078 48 N CA 0.690 53.893 53.050 0.255 0.000 0.804 48 N CB -1.656 36.937 38.487 0.177 0.000 1.135 48 N HN 0.938 nan 8.380 nan 0.000 0.565 49 A N 0.636 123.539 122.820 0.138 0.000 2.454 49 A HA 0.267 4.605 4.320 0.029 0.000 0.260 49 A C 0.469 177.917 177.584 -0.227 0.000 1.106 49 A CA 0.012 52.055 52.037 0.009 0.000 0.780 49 A CB 0.156 19.179 19.000 0.038 0.000 1.044 49 A HN 0.419 nan 8.150 nan 0.000 0.498 50 E N 2.525 122.423 120.200 -0.503 0.000 2.299 50 E HA 0.171 4.538 4.350 0.029 0.000 0.272 50 E C 0.273 176.676 176.600 -0.329 0.000 1.043 50 E CA -0.431 55.441 56.400 -0.880 0.000 0.895 50 E CB 0.228 29.512 29.700 -0.694 0.000 1.011 50 E HN 0.586 nan 8.360 nan 0.000 0.432 51 I N 2.839 123.281 120.570 -0.213 0.000 2.927 51 I HA 0.207 4.394 4.170 0.029 0.000 0.268 51 I C 0.741 176.861 176.117 0.005 0.000 1.153 51 I CA 0.446 61.724 61.300 -0.036 0.000 1.459 51 I CB -0.562 37.468 38.000 0.049 0.000 1.149 51 I HN 0.436 nan 8.210 nan 0.000 0.443 52 A N 1.404 124.254 122.820 0.049 0.000 2.520 52 A HA 0.699 5.037 4.320 0.029 0.000 0.298 52 A C -1.130 176.582 177.584 0.214 0.000 1.051 52 A CA -0.374 51.759 52.037 0.160 0.000 0.690 52 A CB 1.680 20.850 19.000 0.282 0.000 1.281 52 A HN 0.249 nan 8.150 nan 0.000 0.402 53 Q N 0.227 120.166 119.800 0.231 0.000 2.377 53 Q HA 0.798 5.156 4.340 0.029 0.000 0.279 53 Q C -1.553 174.650 176.000 0.339 0.000 1.049 53 Q CA -0.564 55.392 55.803 0.255 0.000 0.825 53 Q CB 1.801 30.619 28.738 0.133 0.000 1.401 53 Q HN 1.156 nan 8.270 nan 0.000 0.404 54 F N 2.813 122.854 119.950 0.152 0.000 2.557 54 F HA 0.619 5.166 4.527 0.033 0.000 0.316 54 F C -0.791 175.010 175.800 0.003 0.000 1.141 54 F CA -0.654 57.394 58.000 0.079 0.000 0.922 54 F CB 1.773 40.833 39.000 0.100 0.000 1.194 54 F HN 0.839 nan 8.300 nan 0.000 0.443 55 N N 4.286 122.582 118.700 -0.673 0.000 2.621 55 N HA -0.189 4.569 4.740 0.029 0.000 0.269 55 N C 0.404 175.714 175.510 -0.334 0.000 1.154 55 N CA 0.663 53.290 53.050 -0.705 0.000 0.696 55 N CB -0.117 37.648 38.487 -1.203 0.000 0.878 55 N HN 0.791 nan 8.380 nan 0.000 0.550 56 K N 0.351 120.644 120.400 -0.178 0.000 2.147 56 K HA -0.032 4.306 4.320 0.029 0.000 0.205 56 K C 1.879 178.420 176.600 -0.098 0.000 1.049 56 K CA 1.325 57.558 56.287 -0.091 0.000 0.936 56 K CB -0.321 32.157 32.500 -0.036 0.000 0.722 56 K HN 0.592 nan 8.250 nan 0.000 0.446 57 A N 1.772 124.519 122.820 -0.123 0.000 1.883 57 A HA -0.225 4.113 4.320 0.029 0.000 0.217 57 A C 2.198 179.713 177.584 -0.115 0.000 1.186 57 A CA 2.104 54.080 52.037 -0.102 0.000 0.624 57 A CB -0.333 18.605 19.000 -0.102 0.000 0.822 57 A HN 0.198 nan 8.150 nan 0.000 0.444 58 K N -0.220 120.078 120.400 -0.170 0.000 2.155 58 K HA -0.061 4.276 4.320 0.029 0.000 0.203 58 K C 1.679 178.189 176.600 -0.150 0.000 1.052 58 K CA 1.723 57.904 56.287 -0.176 0.000 0.948 58 K CB -1.086 31.266 32.500 -0.247 0.000 0.728 58 K HN 0.474 nan 8.250 nan 0.000 0.448 59 C N 0.181 119.401 119.300 -0.134 0.000 2.410 59 C HA 0.020 4.497 4.460 0.029 0.000 0.281 59 C C 2.481 177.445 174.990 -0.044 0.000 1.318 59 C CA 0.911 59.883 59.018 -0.077 0.000 1.776 59 C CB -1.209 26.507 27.740 -0.040 0.000 1.942 59 C HN 0.583 nan 8.230 nan 0.000 0.508 60 A N -0.741 122.051 122.820 -0.046 0.000 2.251 60 A HA 0.136 4.474 4.320 0.029 0.000 0.209 60 A C 0.936 178.506 177.584 -0.024 0.000 1.187 60 A CA 0.491 52.512 52.037 -0.026 0.000 0.823 60 A CB -0.265 18.721 19.000 -0.024 0.000 0.846 60 A HN 0.506 nan 8.150 nan 0.000 0.486 61 T N 1.945 116.475 114.554 -0.040 0.000 2.780 61 T HA 0.303 4.671 4.350 0.029 0.000 0.294 61 T C -0.066 174.632 174.700 -0.003 0.000 0.949 61 T CA -0.145 61.936 62.100 -0.032 0.000 1.074 61 T CB 0.817 69.650 68.868 -0.058 0.000 0.910 61 T HN 0.461 nan 8.240 nan 0.000 0.501 62 Q N 3.386 123.199 119.800 0.021 0.000 2.314 62 Q HA 0.565 4.922 4.340 0.029 0.000 0.258 62 Q C 0.149 176.198 176.000 0.081 0.000 0.954 62 Q CA -0.106 55.737 55.803 0.066 0.000 0.890 62 Q CB 0.972 29.739 28.738 0.049 0.000 1.210 62 Q HN 0.696 nan 8.270 nan 0.000 0.410 63 M N -0.929 118.777 119.600 0.176 0.000 2.755 63 M HA 0.747 5.245 4.480 0.029 0.000 0.273 63 M C -1.331 175.163 176.300 0.323 0.000 1.278 63 M CA -1.211 54.199 55.300 0.184 0.000 0.819 63 M CB 1.407 34.060 32.600 0.088 0.000 1.694 63 M HN 0.464 nan 8.290 nan 0.000 0.460 64 A N 1.578 124.563 122.820 0.275 0.000 2.511 64 A HA 0.455 4.793 4.320 0.029 0.000 0.242 64 A C -1.935 175.923 177.584 0.455 0.000 1.069 64 A CA -1.142 51.059 52.037 0.274 0.000 0.763 64 A CB -0.652 18.459 19.000 0.185 0.000 1.001 64 A HN 0.718 nan 8.150 nan 0.000 0.498 65 P HA -0.050 nan 4.420 nan 0.000 0.229 65 P C 0.110 177.443 177.300 0.056 0.000 1.160 65 P CA 0.684 63.754 63.100 -0.051 0.000 0.777 65 P CB -0.174 31.576 31.700 0.084 0.000 0.814 66 D N -0.364 120.212 120.400 0.292 0.000 3.417 66 D HA -0.203 4.455 4.640 0.029 0.000 0.163 66 D C 1.322 177.869 176.300 0.411 0.000 1.070 66 D CA 1.699 55.906 54.000 0.345 0.000 1.047 66 D CB -1.642 39.354 40.800 0.326 0.000 0.514 66 D HN 0.025 nan 8.370 nan 0.000 0.532 67 S N -0.471 115.417 115.700 0.312 0.000 2.507 67 S HA -0.081 4.407 4.470 0.029 0.000 0.235 67 S C 1.787 176.433 174.600 0.075 0.000 0.988 67 S CA 1.629 59.977 58.200 0.247 0.000 0.944 67 S CB -0.415 62.909 63.200 0.207 0.000 0.762 67 S HN 0.608 nan 8.310 nan 0.000 0.526 68 T N -0.379 114.171 114.554 -0.007 0.000 3.051 68 T HA 0.017 4.385 4.350 0.029 0.000 0.269 68 T C 0.622 175.277 174.700 -0.075 0.000 1.127 68 T CA 0.146 62.157 62.100 -0.147 0.000 1.107 68 T CB -0.562 68.064 68.868 -0.402 0.000 0.898 68 T HN 0.217 nan 8.240 nan 0.000 0.517 72 A N 1.502 124.139 122.820 -0.306 0.000 1.877 72 A HA -0.061 4.276 4.320 0.029 0.000 0.216 72 A C 2.103 179.418 177.584 -0.449 0.000 1.186 72 A CA 1.573 53.417 52.037 -0.321 0.000 0.620 72 A CB -0.663 17.843 19.000 -0.822 0.000 0.822 72 A HN 0.380 nan 8.150 nan 0.000 0.443 73 L N -0.675 120.073 121.223 -0.791 0.000 2.083 73 L HA -0.157 4.200 4.340 0.029 0.000 0.209 73 L C 2.932 179.752 176.870 -0.083 0.000 1.083 73 L CA 1.475 56.024 54.840 -0.485 0.000 0.752 73 L CB -0.386 41.426 42.059 -0.411 0.000 0.899 73 L HN 0.523 nan 8.230 nan 0.000 0.433 74 S N 0.103 115.768 115.700 -0.058 0.000 2.368 74 S HA -0.150 4.338 4.470 0.029 0.000 0.225 74 S C 1.996 176.712 174.600 0.194 0.000 1.030 74 S CA 1.114 59.417 58.200 0.173 0.000 0.999 74 S CB -0.157 63.016 63.200 -0.045 0.000 0.844 74 S HN 0.295 nan 8.310 nan 0.000 0.459 75 L N 0.708 121.931 121.223 0.001 0.000 2.017 75 L HA -0.146 4.211 4.340 0.029 0.000 0.208 75 L C 2.772 179.608 176.870 -0.057 0.000 1.073 75 L CA 1.636 56.466 54.840 -0.017 0.000 0.745 75 L CB -0.560 41.398 42.059 -0.167 0.000 0.894 75 L HN 0.398 nan 8.230 nan 0.000 0.432 76 M N -0.597 118.854 119.600 -0.249 0.000 2.086 76 M HA -0.195 4.302 4.480 0.029 0.000 0.261 76 M C 2.544 178.680 176.300 -0.274 0.000 1.067 76 M CA 1.954 56.844 55.300 -0.682 0.000 1.116 76 M CB -0.598 31.552 32.600 -0.749 0.000 1.348 76 M HN 0.326 nan 8.290 nan 0.000 0.407 77 A N 0.027 122.762 122.820 -0.141 0.000 1.898 77 A HA -0.118 4.220 4.320 0.029 0.000 0.216 77 A C 1.858 179.366 177.584 -0.127 0.000 1.181 77 A CA 1.431 53.381 52.037 -0.145 0.000 0.620 77 A CB -0.873 18.001 19.000 -0.211 0.000 0.819 77 A HN 0.382 nan 8.150 nan 0.000 0.442 78 F N -0.029 119.925 119.950 0.007 0.000 2.163 78 F HA -0.082 4.462 4.527 0.028 0.000 0.297 78 F C 2.095 177.903 175.800 0.014 0.000 1.094 78 F CA 1.633 59.644 58.000 0.017 0.000 1.290 78 F CB -0.482 38.525 39.000 0.012 0.000 1.017 78 F HN 0.347 nan 8.300 nan 0.000 0.483 79 D N -0.032 120.481 120.400 0.189 0.000 2.117 79 D HA -0.138 4.519 4.640 0.029 0.000 0.197 79 D C 2.066 178.469 176.300 0.172 0.000 0.987 79 D CA 1.197 55.298 54.000 0.168 0.000 0.829 79 D CB -0.121 40.792 40.800 0.188 0.000 0.961 79 D HN 0.137 nan 8.370 nan 0.000 0.460 80 A N -0.069 122.841 122.820 0.151 0.000 2.239 80 A HA 0.024 4.362 4.320 0.029 0.000 0.209 80 A C 0.588 178.215 177.584 0.072 0.000 1.171 80 A CA 0.801 52.919 52.037 0.135 0.000 0.768 80 A CB -0.447 18.634 19.000 0.134 0.000 0.790 80 A HN 0.387 nan 8.150 nan 0.000 0.478 81 E N -1.815 118.426 120.200 0.067 0.000 2.637 81 E HA -0.250 4.118 4.350 0.029 0.000 0.265 81 E C 0.635 177.237 176.600 0.003 0.000 1.073 81 E CA 0.738 57.167 56.400 0.049 0.000 0.778 81 E CB -2.110 27.623 29.700 0.055 0.000 1.362 81 E HN 0.969 nan 8.360 nan 0.000 0.413 82 I N -2.236 118.314 120.570 -0.033 0.000 3.603 82 I HA 0.212 4.400 4.170 0.029 0.000 0.297 82 I C 1.161 177.218 176.117 -0.099 0.000 1.269 82 I CA 0.059 61.328 61.300 -0.052 0.000 1.361 82 I CB 0.094 38.067 38.000 -0.045 0.000 1.063 82 I HN 0.188 nan 8.210 nan 0.000 0.448 86 Q N -0.776 119.229 119.800 0.342 0.000 2.291 86 Q HA -0.021 4.336 4.340 0.029 0.000 0.206 86 Q C 0.832 176.909 176.000 0.129 0.000 0.976 86 Q CA 0.977 56.945 55.803 0.276 0.000 0.875 86 Q CB 0.006 28.860 28.738 0.194 0.000 0.927 86 Q HN 0.363 nan 8.270 nan 0.000 0.450 87 K N 0.185 120.623 120.400 0.063 0.000 2.404 87 K HA 0.111 4.449 4.320 0.029 0.000 0.194 87 K C 0.312 176.871 176.600 -0.068 0.000 1.023 87 K CA 0.077 56.370 56.287 0.011 0.000 1.094 87 K CB 0.250 32.758 32.500 0.013 0.000 0.841 87 K HN 0.058 nan 8.250 nan 0.000 0.523 88 T N 2.872 117.337 114.554 -0.148 0.000 2.908 88 T HA 0.039 4.407 4.350 0.029 0.000 0.301 88 T C 0.396 174.824 174.700 -0.453 0.000 1.019 88 T CA 0.336 62.226 62.100 -0.351 0.000 1.152 88 T CB 0.561 69.092 68.868 -0.561 0.000 0.966 88 T HN -0.077 nan 8.240 nan 0.000 0.540 89 I N 4.340 124.682 120.570 -0.380 0.000 2.362 89 I HA 0.319 4.506 4.170 0.029 0.000 0.289 89 I C -0.341 175.609 176.117 -0.279 0.000 0.994 89 I CA -0.995 60.151 61.300 -0.257 0.000 1.158 89 I CB 0.816 38.785 38.000 -0.052 0.000 1.315 89 I HN 0.501 nan 8.210 nan 0.000 0.451 90 F N 5.478 125.508 119.950 0.133 0.000 2.421 90 F HA 0.312 4.858 4.527 0.032 0.000 0.358 90 F C 1.034 177.104 175.800 0.450 0.000 1.115 90 F CA -0.565 57.571 58.000 0.226 0.000 1.160 90 F CB 0.474 39.504 39.000 0.050 0.000 1.123 90 F HN 0.165 nan 8.300 nan 0.000 0.508 91 K N 3.056 123.766 120.400 0.517 0.000 2.258 91 K HA 0.031 4.368 4.320 0.029 0.000 0.284 91 K C -0.496 176.341 176.600 0.395 0.000 1.051 91 K CA -0.546 55.977 56.287 0.393 0.000 0.923 91 K CB 1.033 33.647 32.500 0.191 0.000 1.046 91 K HN 0.683 nan 8.250 nan 0.000 0.474 92 W N 4.941 126.334 121.300 0.154 0.000 2.210 92 W HA -0.023 4.654 4.660 0.028 0.000 0.330 92 W C 0.619 177.005 176.519 -0.222 0.000 1.334 92 W CA -0.439 56.794 57.345 -0.187 0.000 1.227 92 W CB 0.428 29.910 29.460 0.037 0.000 1.178 92 W HN 0.640 nan 8.180 nan 0.000 0.560 93 D N 4.342 124.306 120.400 -0.727 0.000 2.319 93 D HA -0.084 4.574 4.640 0.029 0.000 0.230 93 D C 0.668 176.389 176.300 -0.965 0.000 1.094 93 D CA 0.309 53.920 54.000 -0.648 0.000 0.856 93 D CB -0.004 40.531 40.800 -0.441 0.000 0.915 93 D HN 0.373 nan 8.370 nan 0.000 0.517 94 K N -1.049 118.133 120.400 -2.031 0.000 3.547 94 K HA -0.152 4.186 4.320 0.029 0.000 0.309 94 K C 0.216 176.127 176.600 -1.149 0.000 1.324 94 K CA 1.457 56.468 56.287 -2.126 0.000 0.988 94 K CB -3.119 28.821 32.500 -0.933 0.000 1.261 94 K HN 0.617 nan 8.250 nan 0.000 0.444 95 T N -0.747 113.404 114.554 -0.671 0.000 2.867 95 T HA 0.567 4.935 4.350 0.029 0.000 0.282 95 T C -2.820 172.069 174.700 0.315 0.000 1.000 95 T CA -2.200 59.841 62.100 -0.098 0.000 1.042 95 T CB 2.408 71.214 68.868 -0.102 0.000 0.973 95 T HN -0.250 nan 8.240 nan 0.000 0.465 96 P HA 0.176 nan 4.420 nan 0.000 0.264 96 P C 0.384 177.871 177.300 0.312 0.000 1.193 96 P CA -0.311 62.997 63.100 0.346 0.000 0.763 96 P CB 0.437 32.263 31.700 0.209 0.000 0.810 97 K N 2.038 122.666 120.400 0.380 0.000 2.360 97 K HA 0.237 4.574 4.320 0.029 0.000 0.196 97 K C 1.415 178.366 176.600 0.585 0.000 1.049 97 K CA 0.682 57.258 56.287 0.481 0.000 1.049 97 K CB 0.450 33.339 32.500 0.648 0.000 0.881 97 K HN 0.755 nan 8.250 nan 0.000 0.542 98 G N 0.307 109.316 108.800 0.347 0.000 2.428 98 G HA2 -0.145 3.832 3.960 0.029 0.000 0.199 98 G HA3 -0.145 3.832 3.960 0.029 0.000 0.199 98 G C -0.005 174.793 174.900 -0.170 0.000 1.005 98 G CA -0.473 44.729 45.100 0.170 0.000 0.671 98 G HN 0.056 nan 8.290 nan 0.000 0.485 99 M N 0.382 119.743 119.600 -0.398 0.000 2.393 99 M HA 0.500 4.997 4.480 0.029 0.000 0.299 99 M C 0.787 176.891 176.300 -0.328 0.000 1.103 99 M CA -0.739 54.170 55.300 -0.652 0.000 0.910 99 M CB 1.705 33.371 32.600 -1.556 0.000 1.659 99 M HN 0.124 nan 8.290 nan 0.000 0.445 100 E N 1.977 122.034 120.200 -0.238 0.000 2.110 100 E HA -0.140 4.228 4.350 0.029 0.000 0.193 100 E C 1.349 177.847 176.600 -0.171 0.000 0.988 100 E CA 1.607 57.907 56.400 -0.167 0.000 0.804 100 E CB -0.077 29.541 29.700 -0.137 0.000 0.745 100 E HN 0.607 nan 8.360 nan 0.000 0.458 101 I N -0.184 120.265 120.570 -0.201 0.000 2.756 101 I HA -0.148 4.040 4.170 0.029 0.000 0.262 101 I C 0.999 177.250 176.117 0.222 0.000 1.225 101 I CA 0.830 62.039 61.300 -0.152 0.000 1.472 101 I CB -0.197 37.610 38.000 -0.322 0.000 1.094 101 I HN 0.223 nan 8.210 nan 0.000 0.454 102 W N 0.333 121.679 121.300 0.076 0.000 2.678 102 W HA 0.112 4.787 4.660 0.027 0.000 0.256 102 W C 0.932 177.564 176.519 0.188 0.000 1.280 102 W CA 0.017 57.532 57.345 0.283 0.000 1.345 102 W CB -1.325 28.326 29.460 0.318 0.000 1.118 102 W HN 0.144 nan 8.180 nan 0.000 0.629 103 N N 1.385 120.002 118.700 -0.139 0.000 3.259 103 N HA 0.058 4.816 4.740 0.029 0.000 0.308 103 N C -0.297 174.329 175.510 -1.473 0.000 1.334 103 N CA 0.336 52.587 53.050 -1.333 0.000 1.202 103 N CB -0.063 37.830 38.487 -0.990 0.000 1.485 103 N HN -0.050 nan 8.380 nan 0.000 0.549 104 S N -1.015 114.311 115.700 -0.624 0.000 2.636 104 S HA 0.385 4.873 4.470 0.029 0.000 0.266 104 S C -0.915 173.785 174.600 0.166 0.000 1.147 104 S CA -1.124 56.968 58.200 -0.181 0.000 0.815 104 S CB 1.270 64.327 63.200 -0.238 0.000 1.119 104 S HN 0.028 nan 8.310 nan 0.000 0.470 105 N N 1.447 120.236 118.700 0.148 0.000 2.525 105 N HA 0.480 5.238 4.740 0.029 0.000 0.271 105 N C -0.700 174.778 175.510 -0.055 0.000 1.194 105 N CA 0.132 53.332 53.050 0.249 0.000 0.964 105 N CB -0.044 38.568 38.487 0.208 0.000 1.126 105 N HN 0.602 nan 8.380 nan 0.000 0.452 106 H N -1.207 118.100 119.070 0.395 0.000 2.946 106 H HA 0.457 5.031 4.556 0.031 0.000 0.365 106 H C -0.145 175.407 175.328 0.373 0.000 1.197 106 H CA -0.480 55.786 56.048 0.362 0.000 1.131 106 H CB 1.872 31.801 29.762 0.279 0.000 1.849 106 H HN 0.600 nan 8.280 nan 0.000 0.555 107 T N -2.168 112.688 114.554 0.503 0.000 2.927 107 T HA 0.266 4.633 4.350 0.029 0.000 0.286 107 T C -2.134 172.921 174.700 0.592 0.000 1.040 107 T CA -2.151 60.152 62.100 0.339 0.000 1.010 107 T CB 2.234 71.241 68.868 0.232 0.000 1.177 107 T HN 0.123 nan 8.240 nan 0.000 0.546 108 P HA -0.061 nan 4.420 nan 0.000 0.218 108 P C 1.405 179.033 177.300 0.546 0.000 1.148 108 P CA 0.941 64.480 63.100 0.732 0.000 0.822 108 P CB 0.091 32.131 31.700 0.567 0.000 0.784 109 K N -0.002 120.624 120.400 0.376 0.000 2.025 109 K HA -0.112 4.225 4.320 0.029 0.000 0.207 109 K C 1.892 178.603 176.600 0.186 0.000 1.049 109 K CA 2.396 58.824 56.287 0.235 0.000 0.933 109 K CB -1.490 31.122 32.500 0.186 0.000 0.714 109 K HN 0.167 nan 8.250 nan 0.000 0.438 110 T N -2.463 112.275 114.554 0.307 0.000 3.023 110 T HA -0.099 4.268 4.350 0.029 0.000 0.266 110 T C 1.707 176.601 174.700 0.323 0.000 1.093 110 T CA 0.685 62.997 62.100 0.353 0.000 1.129 110 T CB -0.621 68.692 68.868 0.743 0.000 0.899 110 T HN 0.450 nan 8.240 nan 0.000 0.491 111 W N 1.984 123.316 121.300 0.053 0.000 2.317 111 W HA -0.134 4.542 4.660 0.027 0.000 0.318 111 W C 2.033 178.460 176.519 -0.154 0.000 1.227 111 W CA 1.428 58.648 57.345 -0.210 0.000 1.269 111 W CB -0.905 28.402 29.460 -0.255 0.000 1.155 111 W HN 0.266 nan 8.180 nan 0.000 0.484 112 M N 0.860 120.290 119.600 -0.284 0.000 2.077 112 M HA -0.179 4.319 4.480 0.029 0.000 0.261 112 M C 2.503 178.656 176.300 -0.245 0.000 1.070 112 M CA 2.589 57.625 55.300 -0.440 0.000 1.125 112 M CB -1.285 31.125 32.600 -0.316 0.000 1.339 112 M HN 0.305 nan 8.290 nan 0.000 0.409 113 Q N -1.171 118.484 119.800 -0.243 0.000 2.135 113 Q HA -0.178 4.180 4.340 0.029 0.000 0.204 113 Q C 0.681 176.434 176.000 -0.413 0.000 0.981 113 Q CA 1.712 57.263 55.803 -0.421 0.000 0.856 113 Q CB -0.039 28.259 28.738 -0.733 0.000 0.902 113 Q HN 0.553 nan 8.270 nan 0.000 0.425 114 F N -0.620 119.385 119.950 0.093 0.000 2.661 114 F HA 0.321 4.865 4.527 0.028 0.000 0.306 114 F C 0.639 176.595 175.800 0.259 0.000 1.094 114 F CA -0.043 58.061 58.000 0.173 0.000 1.254 114 F CB 0.531 39.671 39.000 0.234 0.000 1.040 114 F HN -0.201 nan 8.300 nan 0.000 0.562 115 S N 0.953 116.772 115.700 0.200 0.000 3.711 115 S HA -0.148 4.340 4.470 0.029 0.000 0.374 115 S C -0.101 174.533 174.600 0.057 0.000 0.969 115 S CA -0.026 58.263 58.200 0.149 0.000 1.198 115 S CB -1.324 62.056 63.200 0.300 0.000 0.903 115 S HN 0.055 nan 8.310 nan 0.000 0.493 116 V N 2.939 122.734 119.914 -0.197 0.000 2.326 116 V HA 0.118 4.256 4.120 0.029 0.000 0.249 116 V C 1.399 177.032 176.094 -0.768 0.000 1.114 116 V CA 0.654 62.435 62.300 -0.864 0.000 1.028 116 V CB 0.981 32.209 31.823 -0.991 0.000 1.170 116 V HN 0.562 nan 8.190 nan 0.000 0.494 117 V N 7.031 126.369 119.914 -0.961 0.000 2.594 117 V HA -0.160 3.977 4.120 0.029 0.000 0.253 117 V C 2.000 177.970 176.094 -0.205 0.000 1.069 117 V CA 2.214 64.309 62.300 -0.342 0.000 1.082 117 V CB -0.328 31.354 31.823 -0.235 0.000 0.680 117 V HN 1.030 nan 8.190 nan 0.000 0.469 118 W N -0.968 120.121 121.300 -0.352 0.000 2.425 118 W HA -0.042 4.635 4.660 0.029 0.000 0.277 118 W C 1.652 178.041 176.519 -0.216 0.000 1.231 118 W CA 1.121 58.367 57.345 -0.166 0.000 1.248 118 W CB -1.224 28.197 29.460 -0.066 0.000 1.117 118 W HN 0.186 nan 8.180 nan 0.000 0.568 119 V N 2.063 121.421 119.914 -0.927 0.000 2.358 119 V HA -0.299 3.838 4.120 0.029 0.000 0.246 119 V C 2.745 178.268 176.094 -0.951 0.000 1.047 119 V CA 2.522 64.055 62.300 -1.277 0.000 1.035 119 V CB -1.088 29.504 31.823 -2.051 0.000 0.658 119 V HN 0.143 nan 8.190 nan 0.000 0.452 120 S N -0.404 114.980 115.700 -0.527 0.000 2.374 120 S HA -0.319 4.169 4.470 0.029 0.000 0.227 120 S C 1.983 176.575 174.600 -0.013 0.000 1.037 120 S CA 1.849 59.964 58.200 -0.141 0.000 1.024 120 S CB -0.345 63.007 63.200 0.254 0.000 0.861 120 S HN 0.681 nan 8.310 nan 0.000 0.456 121 Q N 0.427 120.315 119.800 0.146 0.000 2.167 121 Q HA -0.066 4.292 4.340 0.029 0.000 0.202 121 Q C 2.131 178.199 176.000 0.115 0.000 0.970 121 Q CA 0.925 56.876 55.803 0.247 0.000 0.855 121 Q CB -0.109 28.778 28.738 0.248 0.000 0.911 121 Q HN 0.611 nan 8.270 nan 0.000 0.438 122 E N 0.531 120.743 120.200 0.019 0.000 2.106 122 E HA -0.148 4.220 4.350 0.029 0.000 0.192 122 E C 1.926 178.494 176.600 -0.053 0.000 0.984 122 E CA 0.766 57.173 56.400 0.013 0.000 0.806 122 E CB 0.013 29.733 29.700 0.032 0.000 0.750 122 E HN 0.367 nan 8.360 nan 0.000 0.458 123 I N 1.263 121.718 120.570 -0.191 0.000 2.202 123 I HA -0.244 3.944 4.170 0.029 0.000 0.242 123 I C 2.822 178.888 176.117 -0.085 0.000 1.091 123 I CA 1.547 62.721 61.300 -0.209 0.000 1.368 123 I CB -0.456 37.284 38.000 -0.434 0.000 1.058 123 I HN 0.225 nan 8.210 nan 0.000 0.410 124 T N -1.570 112.975 114.554 -0.016 0.000 2.788 124 T HA -0.243 4.125 4.350 0.029 0.000 0.268 124 T C 1.776 176.529 174.700 0.089 0.000 1.044 124 T CA 1.194 63.338 62.100 0.073 0.000 1.139 124 T CB -0.496 68.527 68.868 0.259 0.000 0.867 124 T HN 0.380 nan 8.240 nan 0.000 0.454 125 Q N 0.562 120.418 119.800 0.092 0.000 2.124 125 Q HA -0.063 4.295 4.340 0.029 0.000 0.202 125 Q C 2.371 178.399 176.000 0.046 0.000 0.977 125 Q CA 1.484 57.335 55.803 0.080 0.000 0.850 125 Q CB -0.165 28.620 28.738 0.079 0.000 0.901 125 Q HN 0.444 nan 8.270 nan 0.000 0.429 126 K N 1.040 121.454 120.400 0.024 0.000 2.062 126 K HA -0.068 4.270 4.320 0.029 0.000 0.205 126 K C 1.640 178.247 176.600 0.011 0.000 1.051 126 K CA 1.119 57.413 56.287 0.012 0.000 0.941 126 K CB -0.115 32.383 32.500 -0.004 0.000 0.719 126 K HN 0.131 nan 8.250 nan 0.000 0.440 127 I N -0.073 120.500 120.570 0.006 0.000 2.252 127 I HA -0.010 4.178 4.170 0.029 0.000 0.245 127 I C 0.954 177.081 176.117 0.017 0.000 1.102 127 I CA 0.744 62.054 61.300 0.018 0.000 1.385 127 I CB -0.528 37.480 38.000 0.013 0.000 1.064 127 I HN 0.431 nan 8.210 nan 0.000 0.414 128 G N 0.334 109.147 108.800 0.021 0.000 2.712 128 G HA2 -0.212 3.765 3.960 0.029 0.000 0.686 128 G HA3 -0.212 3.765 3.960 0.029 0.000 0.686 128 G C -0.033 174.868 174.900 0.002 0.000 1.321 128 G CA -0.323 44.791 45.100 0.023 0.000 0.813 128 G HN 0.104 nan 8.290 nan 0.000 0.599 129 L N 1.089 122.325 121.223 0.023 0.000 2.017 129 L HA -0.021 4.337 4.340 0.029 0.000 0.208 129 L C 2.629 179.473 176.870 -0.043 0.000 1.073 129 L CA 2.794 57.643 54.840 0.014 0.000 0.745 129 L CB -0.786 41.317 42.059 0.073 0.000 0.894 129 L HN 0.700 nan 8.230 nan 0.000 0.432 130 N N -0.115 118.562 118.700 -0.038 0.000 2.069 130 N HA -0.245 4.513 4.740 0.029 0.000 0.191 130 N C 1.905 177.344 175.510 -0.119 0.000 1.031 130 N CA 1.548 54.558 53.050 -0.067 0.000 0.852 130 N CB -0.206 38.247 38.487 -0.057 0.000 1.018 130 N HN 0.376 nan 8.380 nan 0.000 0.423 131 K N 0.473 120.803 120.400 -0.116 0.000 2.057 131 K HA 0.048 4.386 4.320 0.029 0.000 0.206 131 K C 2.073 178.579 176.600 -0.157 0.000 1.050 131 K CA 0.661 56.839 56.287 -0.182 0.000 0.935 131 K CB -0.073 32.375 32.500 -0.086 0.000 0.715 131 K HN 0.083 nan 8.250 nan 0.000 0.439 132 I N 1.218 121.723 120.570 -0.109 0.000 2.163 132 I HA -0.330 3.858 4.170 0.029 0.000 0.243 132 I C 2.142 178.104 176.117 -0.258 0.000 1.085 132 I CA 1.493 62.670 61.300 -0.206 0.000 1.347 132 I CB -0.157 37.550 38.000 -0.489 0.000 1.044 132 I HN 0.150 nan 8.210 nan 0.000 0.408 133 K N 0.623 120.893 120.400 -0.217 0.000 2.097 133 K HA -0.193 4.144 4.320 0.029 0.000 0.206 133 K C 2.229 178.730 176.600 -0.165 0.000 1.049 133 K CA 1.730 57.925 56.287 -0.152 0.000 0.933 133 K CB -0.706 31.745 32.500 -0.081 0.000 0.717 133 K HN 0.532 nan 8.250 nan 0.000 0.442 134 N N 0.757 119.326 118.700 -0.218 0.000 2.084 134 N HA -0.206 4.552 4.740 0.029 0.000 0.190 134 N C 1.867 177.166 175.510 -0.352 0.000 1.030 134 N CA 1.646 54.530 53.050 -0.277 0.000 0.849 134 N CB -0.880 37.395 38.487 -0.354 0.000 1.012 134 N HN 0.145 nan 8.380 nan 0.000 0.423 135 Y N 0.641 120.694 120.300 -0.411 0.000 2.224 135 Y HA 0.100 4.666 4.550 0.027 0.000 0.289 135 Y C 2.412 177.774 175.900 -0.897 0.000 1.146 135 Y CA 0.775 58.397 58.100 -0.796 0.000 1.182 135 Y CB -0.334 37.588 38.460 -0.896 0.000 0.983 135 Y HN 0.236 nan 8.280 nan 0.000 0.524 136 L N -0.378 120.648 121.223 -0.328 0.000 2.083 136 L HA -0.255 4.102 4.340 0.029 0.000 0.209 136 L C 2.294 179.146 176.870 -0.030 0.000 1.083 136 L CA 1.469 56.229 54.840 -0.134 0.000 0.752 136 L CB -0.472 41.565 42.059 -0.037 0.000 0.899 136 L HN 0.162 nan 8.230 nan 0.000 0.433 137 K N -0.155 120.200 120.400 -0.075 0.000 2.025 137 K HA -0.154 4.184 4.320 0.029 0.000 0.207 137 K C 1.729 178.344 176.600 0.025 0.000 1.049 137 K CA 1.418 57.695 56.287 -0.017 0.000 0.933 137 K CB -0.169 32.303 32.500 -0.046 0.000 0.714 137 K HN 0.237 nan 8.250 nan 0.000 0.438 138 D N 0.220 120.603 120.400 -0.029 0.000 2.182 138 D HA -0.148 4.510 4.640 0.029 0.000 0.201 138 D C 1.421 177.950 176.300 0.382 0.000 0.986 138 D CA 1.140 55.206 54.000 0.110 0.000 0.847 138 D CB -0.037 40.803 40.800 0.067 0.000 0.942 138 D HN 0.129 nan 8.370 nan 0.000 0.467 139 F N 0.306 120.348 119.950 0.153 0.000 2.776 139 F HA 0.090 4.631 4.527 0.024 0.000 0.300 139 F C 0.617 176.508 175.800 0.152 0.000 1.116 139 F CA -0.660 57.466 58.000 0.211 0.000 1.375 139 F CB -0.733 38.356 39.000 0.148 0.000 1.109 139 F HN -0.157 nan 8.300 nan 0.000 0.585 140 D N 0.277 120.838 120.400 0.268 0.000 2.697 140 D HA -0.327 4.331 4.640 0.029 0.000 0.235 140 D C -0.495 175.870 176.300 0.107 0.000 1.167 140 D CA 0.410 54.500 54.000 0.150 0.000 0.656 140 D CB -1.778 39.094 40.800 0.120 0.000 1.025 140 D HN 0.415 nan 8.370 nan 0.000 0.419 141 Y N 0.828 121.128 120.300 0.000 0.000 2.691 141 Y HA 0.453 5.017 4.550 0.024 0.000 0.338 141 Y C 1.554 177.432 175.900 -0.036 0.000 1.148 141 Y CA 0.896 58.942 58.100 -0.090 0.000 1.430 141 Y CB 0.108 38.507 38.460 -0.101 0.000 1.303 141 Y HN 0.417 nan 8.280 nan 0.000 0.499 142 G N 4.433 113.084 108.800 -0.248 0.000 2.634 142 G HA2 -0.492 3.486 3.960 0.029 0.000 0.309 142 G HA3 -0.492 3.486 3.960 0.029 0.000 0.309 142 G C 0.879 175.778 174.900 -0.001 0.000 1.265 142 G CA 0.734 45.748 45.100 -0.145 0.000 0.998 142 G HN 0.851 nan 8.290 nan 0.000 0.551 143 N N 1.224 119.947 118.700 0.038 0.000 2.461 143 N HA 0.018 4.776 4.740 0.029 0.000 0.188 143 N C 1.210 176.771 175.510 0.085 0.000 1.134 143 N CA 1.421 54.502 53.050 0.053 0.000 0.878 143 N CB -0.145 38.370 38.487 0.046 0.000 0.972 143 N HN 0.984 nan 8.380 nan 0.000 0.456 144 Q N -0.863 119.021 119.800 0.139 0.000 2.461 144 Q HA -0.207 4.150 4.340 0.029 0.000 0.264 144 Q C -1.093 175.001 176.000 0.156 0.000 1.085 144 Q CA 1.137 57.038 55.803 0.163 0.000 1.006 144 Q CB -1.670 27.132 28.738 0.107 0.000 1.437 144 Q HN 0.482 nan 8.270 nan 0.000 0.514 145 D N -0.348 120.137 120.400 0.142 0.000 2.441 145 D HA 0.167 4.825 4.640 0.029 0.000 0.221 145 D C -0.654 175.724 176.300 0.131 0.000 1.156 145 D CA -0.299 53.768 54.000 0.111 0.000 0.896 145 D CB -0.082 40.751 40.800 0.056 0.000 1.028 145 D HN 0.175 nan 8.370 nan 0.000 0.509 146 F N 2.108 122.057 119.950 -0.001 0.000 2.730 146 F HA 0.036 4.581 4.527 0.031 0.000 0.295 146 F C 2.023 177.829 175.800 0.009 0.000 1.143 146 F CA -0.124 57.875 58.000 -0.002 0.000 1.367 146 F CB 0.347 39.352 39.000 0.008 0.000 0.970 146 F HN 0.322 nan 8.300 nan 0.000 0.514 147 S N -1.243 114.473 115.700 0.026 0.000 2.461 147 S HA 0.272 4.760 4.470 0.029 0.000 0.228 147 S C 1.629 176.190 174.600 -0.064 0.000 1.005 147 S CA 0.453 58.658 58.200 0.008 0.000 0.942 147 S CB -0.582 62.626 63.200 0.013 0.000 0.776 147 S HN 0.598 nan 8.310 nan 0.000 0.514 148 G N 1.500 110.210 108.800 -0.150 0.000 2.547 148 G HA2 -0.116 3.861 3.960 0.029 0.000 0.271 148 G HA3 -0.116 3.861 3.960 0.029 0.000 0.271 148 G C -0.085 174.752 174.900 -0.106 0.000 1.209 148 G CA 0.228 45.221 45.100 -0.179 0.000 0.959 148 G HN 1.013 nan 8.290 nan 0.000 0.563 153 N N 2.526 121.220 118.700 -0.010 0.000 2.714 153 N HA -0.221 4.536 4.740 0.029 0.000 0.252 153 N C 0.182 175.693 175.510 0.002 0.000 1.014 153 N CA 1.288 54.339 53.050 0.001 0.000 0.735 153 N CB -2.275 36.218 38.487 0.011 0.000 0.924 153 N HN 0.576 nan 8.380 nan 0.000 0.540 154 N N -1.639 117.048 118.700 -0.023 0.000 2.204 154 N HA 0.267 5.024 4.740 0.029 0.000 0.219 154 N C 1.743 177.212 175.510 -0.069 0.000 1.151 154 N CA 0.971 53.999 53.050 -0.037 0.000 0.867 154 N CB -0.407 38.042 38.487 -0.064 0.000 1.043 154 N HN 0.631 nan 8.380 nan 0.000 0.516 155 G N 1.485 110.251 108.800 -0.056 0.000 2.476 155 G HA2 -0.268 3.710 3.960 0.029 0.000 0.218 155 G HA3 -0.268 3.710 3.960 0.029 0.000 0.218 155 G C 1.271 176.148 174.900 -0.038 0.000 1.164 155 G CA 0.918 45.938 45.100 -0.133 0.000 0.768 155 G HN 0.309 nan 8.290 nan 0.000 0.560 156 L N 1.493 122.839 121.223 0.205 0.000 2.081 156 L HA -0.062 4.295 4.340 0.029 0.000 0.212 156 L C 2.815 179.974 176.870 0.482 0.000 1.080 156 L CA 2.737 57.831 54.840 0.423 0.000 0.754 156 L CB -0.501 41.715 42.059 0.261 0.000 0.893 156 L HN 0.449 nan 8.230 nan 0.000 0.433 157 T N -6.159 108.530 114.554 0.226 0.000 3.044 157 T HA 0.215 4.582 4.350 0.029 0.000 0.260 157 T C 1.068 175.568 174.700 -0.332 0.000 1.019 157 T CA -0.077 62.136 62.100 0.188 0.000 0.921 157 T CB 0.211 69.149 68.868 0.117 0.000 1.053 157 T HN 0.273 nan 8.240 nan 0.000 0.533 158 E N 0.100 119.988 120.200 -0.521 0.000 2.665 158 E HA 0.395 4.763 4.350 0.029 0.000 0.225 158 E C 1.768 177.861 176.600 -0.844 0.000 0.922 158 E CA 0.509 56.439 56.400 -0.784 0.000 1.242 158 E CB 0.528 29.989 29.700 -0.398 0.000 1.197 158 E HN 0.474 nan 8.360 nan 0.000 0.581 159 A N 0.985 123.348 122.820 -0.762 0.000 2.070 159 A HA -0.139 4.198 4.320 0.029 0.000 0.220 159 A C 1.785 179.060 177.584 -0.514 0.000 1.159 159 A CA 1.149 52.750 52.037 -0.726 0.000 0.656 159 A CB -1.015 17.190 19.000 -1.326 0.000 0.800 159 A HN 0.441 nan 8.150 nan 0.000 0.453 160 W N -2.027 118.944 121.300 -0.548 0.000 3.197 160 W HA 0.558 5.229 4.660 0.018 0.000 0.274 160 W C -0.446 175.998 176.519 -0.125 0.000 1.297 160 W CA -0.480 56.633 57.345 -0.387 0.000 1.662 160 W CB -0.300 28.861 29.460 -0.498 0.000 1.106 160 W HN -0.024 nan 8.180 nan 0.000 0.663 161 L N 3.145 124.058 121.223 -0.517 0.000 2.287 161 L HA 0.259 4.616 4.340 0.029 0.000 0.280 161 L C 0.316 177.095 176.870 -0.151 0.000 1.055 161 L CA -0.475 54.177 54.840 -0.313 0.000 0.863 161 L CB 0.310 42.092 42.059 -0.462 0.000 1.245 161 L HN 0.012 nan 8.230 nan 0.000 0.432 162 E N 0.386 120.576 120.200 -0.017 0.000 2.199 162 E HA -0.249 4.118 4.350 0.029 0.000 0.208 162 E C 0.146 176.727 176.600 -0.031 0.000 1.310 162 E CA 0.960 57.372 56.400 0.021 0.000 0.709 162 E CB -0.798 28.939 29.700 0.062 0.000 1.127 162 E HN 0.697 nan 8.360 nan 0.000 0.354 163 S N -1.281 114.379 115.700 -0.067 0.000 4.344 163 S HA 0.401 4.889 4.470 0.029 0.000 0.236 163 S C 1.334 175.888 174.600 -0.076 0.000 1.105 163 S CA 0.349 58.488 58.200 -0.103 0.000 1.634 163 S CB 0.573 63.652 63.200 -0.203 0.000 1.220 163 S HN 0.234 nan 8.310 nan 0.000 0.740 164 S N 0.733 116.365 115.700 -0.113 0.000 2.414 164 S HA 0.182 4.670 4.470 0.029 0.000 0.227 164 S C 0.622 175.201 174.600 -0.035 0.000 1.022 164 S CA 0.186 58.345 58.200 -0.068 0.000 0.958 164 S CB -0.596 62.555 63.200 -0.081 0.000 0.797 164 S HN 0.462 nan 8.310 nan 0.000 0.493 165 L N 2.879 124.064 121.223 -0.063 0.000 2.367 165 L HA 0.457 4.814 4.340 0.029 0.000 0.275 165 L C -0.563 176.347 176.870 0.067 0.000 1.129 165 L CA 0.387 55.234 54.840 0.013 0.000 0.839 165 L CB 0.379 42.412 42.059 -0.044 0.000 1.133 165 L HN 0.063 nan 8.230 nan 0.000 0.453 166 K N 6.615 127.070 120.400 0.091 0.000 2.464 166 K HA 0.598 4.936 4.320 0.029 0.000 0.253 166 K C -1.400 175.238 176.600 0.063 0.000 0.933 166 K CA -0.530 55.816 56.287 0.099 0.000 0.801 166 K CB 2.652 35.196 32.500 0.072 0.000 1.271 166 K HN 0.701 nan 8.250 nan 0.000 0.430 167 I N 0.300 120.917 120.570 0.078 0.000 2.841 167 I HA 0.233 4.420 4.170 0.029 0.000 0.298 167 I C -0.656 175.546 176.117 0.142 0.000 1.304 167 I CA -0.342 60.936 61.300 -0.036 0.000 1.019 167 I CB 2.197 39.985 38.000 -0.354 0.000 1.282 167 I HN 0.769 nan 8.210 nan 0.000 0.432 168 S N 5.195 120.943 115.700 0.081 0.000 2.646 168 S HA 0.566 5.053 4.470 0.029 0.000 0.276 168 S C -2.249 172.482 174.600 0.217 0.000 1.222 168 S CA -1.127 57.161 58.200 0.145 0.000 1.014 168 S CB 1.570 64.794 63.200 0.040 0.000 0.991 168 S HN 0.481 nan 8.310 nan 0.000 0.533 169 P HA -0.140 nan 4.420 nan 0.000 0.216 169 P C 1.403 178.730 177.300 0.045 0.000 1.153 169 P CA 1.262 64.495 63.100 0.222 0.000 0.858 169 P CB 0.050 31.790 31.700 0.067 0.000 0.789 170 E N -0.112 120.084 120.200 -0.006 0.000 2.085 170 E HA -0.211 4.156 4.350 0.029 0.000 0.194 170 E C 1.927 178.461 176.600 -0.111 0.000 0.994 170 E CA 1.271 57.625 56.400 -0.077 0.000 0.801 170 E CB -0.493 29.181 29.700 -0.042 0.000 0.743 170 E HN 0.482 nan 8.360 nan 0.000 0.453 171 E N 0.487 120.645 120.200 -0.071 0.000 2.106 171 E HA -0.137 4.230 4.350 0.029 0.000 0.192 171 E C 2.210 178.739 176.600 -0.118 0.000 0.984 171 E CA 0.554 56.893 56.400 -0.101 0.000 0.806 171 E CB 0.051 29.678 29.700 -0.121 0.000 0.750 171 E HN 0.216 nan 8.360 nan 0.000 0.458 172 Q N 0.259 119.991 119.800 -0.113 0.000 2.079 172 Q HA -0.150 4.207 4.340 0.029 0.000 0.200 172 Q C 2.308 178.240 176.000 -0.112 0.000 0.974 172 Q CA 0.797 56.533 55.803 -0.112 0.000 0.840 172 Q CB -0.041 28.613 28.738 -0.140 0.000 0.898 172 Q HN 0.338 nan 8.270 nan 0.000 0.430 173 I N 1.351 121.816 120.570 -0.175 0.000 2.151 173 I HA -0.279 3.908 4.170 0.029 0.000 0.243 173 I C 2.279 178.258 176.117 -0.230 0.000 1.080 173 I CA 1.488 62.625 61.300 -0.271 0.000 1.339 173 I CB -0.923 36.791 38.000 -0.478 0.000 1.039 173 I HN 0.272 nan 8.210 nan 0.000 0.409 174 Q N -0.523 119.168 119.800 -0.182 0.000 2.119 174 Q HA -0.178 4.180 4.340 0.029 0.000 0.201 174 Q C 2.125 178.122 176.000 -0.005 0.000 0.972 174 Q CA 1.182 56.923 55.803 -0.105 0.000 0.847 174 Q CB -0.745 27.949 28.738 -0.074 0.000 0.903 174 Q HN 0.451 nan 8.270 nan 0.000 0.433 175 F N 1.336 121.198 119.950 -0.147 0.000 2.102 175 F HA -0.152 4.399 4.527 0.039 0.000 0.298 175 F C 1.929 177.653 175.800 -0.126 0.000 1.105 175 F CA 1.061 58.988 58.000 -0.121 0.000 1.239 175 F CB -0.460 38.463 39.000 -0.127 0.000 0.991 175 F HN -0.028 nan 8.300 nan 0.000 0.474 176 L N 0.000 121.041 121.223 -0.303 0.000 2.046 176 L HA -0.227 4.131 4.340 0.029 0.000 0.208 176 L C 2.727 179.551 176.870 -0.077 0.000 1.077 176 L CA 1.481 56.132 54.840 -0.315 0.000 0.747 176 L CB -0.679 41.144 42.059 -0.393 0.000 0.896 176 L HN 0.059 nan 8.230 nan 0.000 0.432 177 R N 0.272 120.719 120.500 -0.088 0.000 2.083 177 R HA -0.194 4.163 4.340 0.029 0.000 0.237 177 R C 2.326 178.566 176.300 -0.100 0.000 1.137 177 R CA 1.513 57.582 56.100 -0.051 0.000 0.951 177 R CB -0.301 29.971 30.300 -0.046 0.000 0.851 177 R HN 0.353 nan 8.270 nan 0.000 0.434 178 K N 0.368 120.692 120.400 -0.127 0.000 2.103 178 K HA -0.119 4.218 4.320 0.029 0.000 0.207 178 K C 2.083 178.539 176.600 -0.239 0.000 1.048 178 K CA 1.266 57.475 56.287 -0.131 0.000 0.930 178 K CB -0.132 32.332 32.500 -0.060 0.000 0.716 178 K HN 0.176 nan 8.250 nan 0.000 0.444 179 I N 0.621 120.963 120.570 -0.379 0.000 2.133 179 I HA -0.264 3.924 4.170 0.029 0.000 0.238 179 I C 2.405 178.242 176.117 -0.467 0.000 1.074 179 I CA 1.165 62.175 61.300 -0.484 0.000 1.342 179 I CB -0.137 37.549 38.000 -0.523 0.000 1.053 179 I HN 0.118 nan 8.210 nan 0.000 0.404 180 I N 0.950 121.269 120.570 -0.419 0.000 2.546 180 I HA -0.216 3.972 4.170 0.029 0.000 0.255 180 I C 1.592 177.595 176.117 -0.191 0.000 1.163 180 I CA 1.224 62.229 61.300 -0.491 0.000 1.457 180 I CB -0.164 37.429 38.000 -0.678 0.000 1.092 180 I HN 0.265 nan 8.210 nan 0.000 0.434 181 N N 0.400 119.021 118.700 -0.132 0.000 2.461 181 N HA -0.063 4.694 4.740 0.029 0.000 0.188 181 N C -0.006 175.540 175.510 0.059 0.000 1.134 181 N CA 0.453 53.476 53.050 -0.046 0.000 0.878 181 N CB -0.288 38.165 38.487 -0.056 0.000 0.972 181 N HN 0.402 nan 8.380 nan 0.000 0.456 182 H N -0.953 118.009 119.070 -0.179 0.000 2.791 182 H HA -0.165 4.409 4.556 0.031 0.000 0.302 182 H C -0.130 175.145 175.328 -0.089 0.000 1.198 182 H CA 0.271 56.234 56.048 -0.141 0.000 1.145 182 H CB -1.620 28.065 29.762 -0.129 0.000 1.385 182 H HN 0.213 nan 8.280 nan 0.000 0.409 183 N N 0.962 119.648 118.700 -0.023 0.000 2.714 183 N HA 0.292 5.050 4.740 0.029 0.000 0.298 183 N C -0.673 174.843 175.510 0.009 0.000 1.298 183 N CA -0.010 53.039 53.050 -0.000 0.000 1.007 183 N CB 0.183 38.666 38.487 -0.006 0.000 1.318 183 N HN 0.358 nan 8.380 nan 0.000 0.516 184 L N 0.449 121.676 121.223 0.006 0.000 2.409 184 L HA 0.542 4.900 4.340 0.029 0.000 0.262 184 L C -1.997 174.935 176.870 0.104 0.000 0.992 184 L CA -1.788 53.096 54.840 0.074 0.000 0.817 184 L CB 2.873 44.936 42.059 0.007 0.000 1.350 184 L HN 0.037 nan 8.230 nan 0.000 0.411 185 P HA 0.091 nan 4.420 nan 0.000 0.228 185 P C -0.674 176.739 177.300 0.188 0.000 1.748 185 P CA 0.065 63.249 63.100 0.140 0.000 0.909 185 P CB -0.204 31.567 31.700 0.118 0.000 1.882 186 V N -3.009 117.006 119.914 0.167 0.000 3.126 186 V HA 0.532 4.669 4.120 0.029 0.000 0.314 186 V C 0.134 176.278 176.094 0.084 0.000 1.138 186 V CA -1.780 60.623 62.300 0.173 0.000 1.034 186 V CB 1.831 33.774 31.823 0.200 0.000 1.075 186 V HN -0.142 nan 8.190 nan 0.000 0.442 187 K N 2.062 122.510 120.400 0.082 0.000 2.489 187 K HA 0.108 4.446 4.320 0.029 0.000 0.278 187 K C 0.906 177.512 176.600 0.010 0.000 1.000 187 K CA 0.152 56.469 56.287 0.051 0.000 1.012 187 K CB 0.163 32.698 32.500 0.059 0.000 0.903 187 K HN 0.676 nan 8.250 nan 0.000 0.485 188 N N 1.199 119.925 118.700 0.042 0.000 2.149 188 N HA -0.176 4.581 4.740 0.029 0.000 0.188 188 N C 1.690 177.203 175.510 0.006 0.000 1.019 188 N CA 1.832 54.940 53.050 0.096 0.000 0.857 188 N CB -0.269 38.310 38.487 0.153 0.000 0.997 188 N HN 0.633 nan 8.380 nan 0.000 0.426 189 S N 0.275 115.958 115.700 -0.028 0.000 2.402 189 S HA 0.049 4.537 4.470 0.029 0.000 0.229 189 S C 2.108 176.580 174.600 -0.213 0.000 1.021 189 S CA 0.895 59.036 58.200 -0.098 0.000 0.974 189 S CB -0.238 62.925 63.200 -0.061 0.000 0.800 189 S HN 0.333 nan 8.310 nan 0.000 0.484 190 A N 2.052 124.790 122.820 -0.137 0.000 1.898 190 A HA 0.121 4.458 4.320 0.029 0.000 0.216 190 A C 2.205 179.631 177.584 -0.264 0.000 1.181 190 A CA 1.345 53.297 52.037 -0.141 0.000 0.620 190 A CB -0.777 18.245 19.000 0.036 0.000 0.819 190 A HN 0.569 nan 8.150 nan 0.000 0.442 191 I N -0.460 119.936 120.570 -0.290 0.000 2.142 191 I HA -0.203 3.985 4.170 0.029 0.000 0.240 191 I C 2.450 178.335 176.117 -0.386 0.000 1.078 191 I CA 1.329 62.375 61.300 -0.422 0.000 1.343 191 I CB -0.317 37.251 38.000 -0.721 0.000 1.046 191 I HN 0.282 nan 8.210 nan 0.000 0.405 192 E N 0.661 120.681 120.200 -0.299 0.000 2.152 192 E HA -0.140 4.228 4.350 0.029 0.000 0.192 192 E C 1.843 178.279 176.600 -0.274 0.000 0.983 192 E CA 0.802 57.061 56.400 -0.235 0.000 0.818 192 E CB -0.427 29.201 29.700 -0.120 0.000 0.758 192 E HN 0.476 nan 8.360 nan 0.000 0.467 193 N N 0.338 118.786 118.700 -0.419 0.000 2.188 193 N HA -0.081 4.677 4.740 0.029 0.000 0.184 193 N C 1.808 177.066 175.510 -0.420 0.000 1.018 193 N CA 1.277 53.983 53.050 -0.573 0.000 0.858 193 N CB -0.477 37.216 38.487 -1.324 0.000 0.989 193 N HN 0.119 nan 8.380 nan 0.000 0.426 194 T N 1.806 116.133 114.554 -0.379 0.000 2.708 194 T HA 0.032 4.400 4.350 0.029 0.000 0.266 194 T C 2.120 176.763 174.700 -0.095 0.000 1.037 194 T CA 0.642 62.652 62.100 -0.151 0.000 1.146 194 T CB -0.138 68.643 68.868 -0.144 0.000 0.865 194 T HN 0.164 nan 8.240 nan 0.000 0.435 195 I N 0.939 121.413 120.570 -0.160 0.000 2.179 195 I HA -0.174 4.014 4.170 0.029 0.000 0.242 195 I C 2.762 178.939 176.117 0.099 0.000 1.088 195 I CA 1.420 62.654 61.300 -0.110 0.000 1.357 195 I CB -0.383 37.360 38.000 -0.428 0.000 1.051 195 I HN 0.355 nan 8.210 nan 0.000 0.409 196 E N 1.293 121.513 120.200 0.033 0.000 2.085 196 E HA -0.263 4.105 4.350 0.029 0.000 0.194 196 E C 1.718 178.431 176.600 0.188 0.000 0.994 196 E CA 1.506 57.991 56.400 0.142 0.000 0.801 196 E CB 0.025 29.738 29.700 0.021 0.000 0.743 196 E HN 0.422 nan 8.360 nan 0.000 0.453 197 N N -0.135 118.630 118.700 0.108 0.000 2.520 197 N HA -0.076 4.682 4.740 0.029 0.000 0.185 197 N C 1.257 176.820 175.510 0.090 0.000 1.068 197 N CA 0.881 53.995 53.050 0.105 0.000 0.911 197 N CB -0.007 38.542 38.487 0.104 0.000 0.961 197 N HN 0.344 nan 8.380 nan 0.000 0.446 198 M N -0.915 118.779 119.600 0.158 0.000 2.502 198 M HA 0.034 4.531 4.480 0.029 0.000 0.243 198 M C -0.055 176.378 176.300 0.222 0.000 1.130 198 M CA -0.155 55.242 55.300 0.163 0.000 1.055 198 M CB 0.055 32.781 32.600 0.211 0.000 1.457 198 M HN -0.006 nan 8.290 nan 0.000 0.488 199 Y N 1.316 121.689 120.300 0.122 0.000 2.620 199 Y HA -0.022 4.545 4.550 0.029 0.000 0.330 199 Y C 0.435 176.267 175.900 -0.114 0.000 1.186 199 Y CA 0.681 58.671 58.100 -0.182 0.000 1.467 199 Y CB 0.500 38.821 38.460 -0.232 0.000 1.262 199 Y HN 0.074 nan 8.280 nan 0.000 0.550 200 L N 3.708 124.343 121.223 -0.980 0.000 2.586 200 L HA 0.217 4.575 4.340 0.029 0.000 0.204 200 L C -0.137 176.218 176.870 -0.857 0.000 1.053 200 L CA 0.236 54.691 54.840 -0.642 0.000 0.856 200 L CB 0.225 42.156 42.059 -0.215 0.000 1.192 200 L HN 0.776 nan 8.230 nan 0.000 0.484 201 Q N -1.950 117.210 119.800 -1.066 0.000 2.943 201 Q HA 0.245 4.602 4.340 0.029 0.000 0.305 201 Q C -1.985 173.882 176.000 -0.222 0.000 0.873 201 Q CA -0.942 54.552 55.803 -0.515 0.000 0.773 201 Q CB 1.056 29.659 28.738 -0.225 0.000 1.501 201 Q HN -0.239 nan 8.270 nan 0.000 0.442 202 D N 0.750 121.159 120.400 0.015 0.000 2.225 202 D HA 0.503 5.161 4.640 0.029 0.000 0.249 202 D C -0.152 176.160 176.300 0.021 0.000 1.052 202 D CA -0.274 53.770 54.000 0.074 0.000 0.909 202 D CB 1.111 41.971 40.800 0.101 0.000 1.186 202 D HN 0.402 nan 8.370 nan 0.000 0.431 203 L N 1.146 122.389 121.223 0.033 0.000 2.543 203 L HA 0.138 4.496 4.340 0.029 0.000 0.231 203 L C 1.455 178.328 176.870 0.005 0.000 1.194 203 L CA -0.698 54.146 54.840 0.006 0.000 0.823 203 L CB 0.419 42.482 42.059 0.007 0.000 1.374 203 L HN 0.246 nan 8.230 nan 0.000 0.507 204 D N 0.231 120.624 120.400 -0.012 0.000 2.182 204 D HA -0.152 4.506 4.640 0.029 0.000 0.201 204 D C 1.132 177.431 176.300 -0.001 0.000 0.986 204 D CA 1.357 55.350 54.000 -0.012 0.000 0.847 204 D CB -0.313 40.471 40.800 -0.026 0.000 0.942 204 D HN 0.526 nan 8.370 nan 0.000 0.467 205 N N -0.879 117.824 118.700 0.005 0.000 2.295 205 N HA 0.032 4.790 4.740 0.029 0.000 0.221 205 N C -0.141 175.389 175.510 0.033 0.000 1.129 205 N CA -0.005 53.054 53.050 0.014 0.000 0.836 205 N CB 0.626 39.118 38.487 0.008 0.000 1.040 205 N HN -0.241 nan 8.380 nan 0.000 0.494 206 S N -2.101 113.623 115.700 0.040 0.000 2.929 206 S HA -0.223 4.264 4.470 0.029 0.000 0.271 206 S C 0.309 174.963 174.600 0.090 0.000 1.295 206 S CA 1.306 59.542 58.200 0.060 0.000 1.277 206 S CB -2.338 60.893 63.200 0.052 0.000 1.557 206 S HN 0.779 nan 8.310 nan 0.000 0.666 207 T N 3.425 118.035 114.554 0.093 0.000 2.946 207 T HA 0.213 4.580 4.350 0.029 0.000 0.311 207 T C 0.011 174.814 174.700 0.171 0.000 1.063 207 T CA 0.189 62.373 62.100 0.141 0.000 1.139 207 T CB 0.185 69.132 68.868 0.131 0.000 0.994 207 T HN 0.128 nan 8.240 nan 0.000 0.547 208 K N 4.477 125.027 120.400 0.251 0.000 2.258 208 K HA 0.348 4.686 4.320 0.029 0.000 0.284 208 K C -0.344 176.440 176.600 0.306 0.000 1.051 208 K CA -0.710 55.751 56.287 0.290 0.000 0.923 208 K CB 1.149 33.876 32.500 0.378 0.000 1.046 208 K HN 0.482 nan 8.250 nan 0.000 0.474 209 L N 4.101 125.395 121.223 0.119 0.000 2.272 209 L HA 0.352 4.710 4.340 0.029 0.000 0.289 209 L C -1.454 175.411 176.870 -0.008 0.000 1.032 209 L CA -0.392 54.548 54.840 0.167 0.000 0.810 209 L CB 0.330 42.450 42.059 0.103 0.000 1.205 209 L HN 0.436 nan 8.230 nan 0.000 0.422 210 Y N 3.921 124.409 120.300 0.313 0.000 2.364 210 Y HA 0.830 5.398 4.550 0.028 0.000 0.340 210 Y C 0.683 176.644 175.900 0.102 0.000 0.975 210 Y CA -0.497 57.753 58.100 0.251 0.000 1.089 210 Y CB 2.288 40.989 38.460 0.401 0.000 1.192 210 Y HN 0.751 nan 8.280 nan 0.000 0.454 211 G N 1.915 110.796 108.800 0.135 0.000 2.559 211 G HA2 0.572 4.550 3.960 0.029 0.000 0.291 211 G HA3 0.572 4.550 3.960 0.029 0.000 0.291 211 G C -2.318 172.535 174.900 -0.078 0.000 1.424 211 G CA -1.022 43.956 45.100 -0.203 0.000 0.786 211 G HN 0.361 nan 8.290 nan 0.000 0.485 212 K N 0.128 120.394 120.400 -0.224 0.000 2.535 212 K HA 0.681 5.019 4.320 0.029 0.000 0.251 212 K C 0.064 176.765 176.600 0.168 0.000 0.942 212 K CA -0.378 55.903 56.287 -0.009 0.000 0.798 212 K CB 1.572 33.985 32.500 -0.146 0.000 1.267 212 K HN 0.873 nan 8.250 nan 0.000 0.434 213 T N -0.141 114.616 114.554 0.338 0.000 2.918 213 T HA 0.839 5.207 4.350 0.029 0.000 0.283 213 T C 0.319 175.181 174.700 0.270 0.000 1.001 213 T CA -0.631 61.708 62.100 0.399 0.000 1.041 213 T CB 1.574 70.630 68.868 0.313 0.000 1.028 213 T HN 0.616 nan 8.240 nan 0.000 0.511 214 G N -0.812 108.199 108.800 0.352 0.000 2.733 214 G HA2 0.730 4.707 3.960 0.029 0.000 0.297 214 G HA3 0.730 4.707 3.960 0.029 0.000 0.297 214 G C -1.572 173.559 174.900 0.385 0.000 1.422 214 G CA -0.596 44.711 45.100 0.345 0.000 0.942 214 G HN 1.103 nan 8.290 nan 0.000 0.510 215 A N -0.297 122.691 122.820 0.280 0.000 2.594 215 A HA 1.047 5.385 4.320 0.029 0.000 0.295 215 A C -0.142 177.505 177.584 0.106 0.000 1.071 215 A CA -0.023 52.109 52.037 0.159 0.000 0.685 215 A CB 1.895 20.935 19.000 0.066 0.000 1.285 215 A HN 2.333 nan 8.150 nan 0.000 0.405 216 G N -0.444 108.353 108.800 -0.005 0.000 2.523 216 G HA2 0.607 4.585 3.960 0.029 0.000 0.291 216 G HA3 0.607 4.585 3.960 0.029 0.000 0.291 216 G C -1.304 173.503 174.900 -0.155 0.000 1.450 216 G CA -0.613 44.469 45.100 -0.029 0.000 0.790 216 G HN 0.549 nan 8.290 nan 0.000 0.496 220 A N 2.848 125.713 122.820 0.075 0.000 2.567 220 A HA 0.444 4.782 4.320 0.029 0.000 0.240 220 A C 1.153 178.757 177.584 0.034 0.000 1.053 220 A CA 0.354 52.418 52.037 0.046 0.000 0.755 220 A CB -0.402 18.612 19.000 0.024 0.000 0.978 220 A HN 1.035 nan 8.150 nan 0.000 0.507 221 N N 0.113 118.824 118.700 0.019 0.000 2.828 221 N HA -0.161 4.596 4.740 0.029 0.000 0.248 221 N C -0.010 175.506 175.510 0.011 0.000 1.044 221 N CA 1.949 55.003 53.050 0.006 0.000 0.851 221 N CB -0.920 37.570 38.487 0.005 0.000 1.136 221 N HN 0.862 nan 8.380 nan 0.000 0.572 222 R N -1.209 119.308 120.500 0.028 0.000 2.869 222 R HA 0.454 4.812 4.340 0.029 0.000 0.263 222 R C 1.125 177.459 176.300 0.057 0.000 1.066 222 R CA -0.066 56.057 56.100 0.038 0.000 0.960 222 R CB 0.538 30.869 30.300 0.051 0.000 1.221 222 R HN 0.123 nan 8.270 nan 0.000 0.474 223 T N -1.914 112.681 114.554 0.068 0.000 3.086 223 T HA 0.283 4.651 4.350 0.029 0.000 0.250 223 T C 0.850 175.701 174.700 0.252 0.000 1.074 223 T CA -0.171 61.994 62.100 0.108 0.000 0.988 223 T CB -0.039 68.859 68.868 0.050 0.000 0.988 223 T HN 0.165 nan 8.240 nan 0.000 0.530 224 L N 1.550 122.883 121.223 0.183 0.000 2.467 224 L HA 0.297 4.654 4.340 0.029 0.000 0.270 224 L C 0.434 177.405 176.870 0.168 0.000 1.205 224 L CA -0.191 54.737 54.840 0.147 0.000 0.828 224 L CB 0.344 42.451 42.059 0.080 0.000 1.101 224 L HN 0.243 nan 8.230 nan 0.000 0.479 225 Q N 1.780 121.607 119.800 0.046 0.000 2.312 225 Q HA 0.376 4.734 4.340 0.029 0.000 0.263 225 Q C -1.103 174.856 176.000 -0.070 0.000 0.995 225 Q CA -0.884 54.857 55.803 -0.103 0.000 0.853 225 Q CB 2.143 30.758 28.738 -0.204 0.000 1.300 225 Q HN 0.479 nan 8.270 nan 0.000 0.448 226 N N 0.402 119.055 118.700 -0.079 0.000 2.443 226 N HA 0.623 5.381 4.740 0.029 0.000 0.295 226 N C -0.829 174.634 175.510 -0.080 0.000 1.076 226 N CA -0.225 52.769 53.050 -0.094 0.000 0.919 226 N CB 1.971 40.428 38.487 -0.051 0.000 1.176 226 N HN 0.737 nan 8.380 nan 0.000 0.487 227 G N 0.416 109.135 108.800 -0.135 0.000 2.638 227 G HA2 0.633 4.611 3.960 0.029 0.000 0.302 227 G HA3 0.633 4.611 3.960 0.029 0.000 0.302 227 G C -1.825 173.037 174.900 -0.062 0.000 1.365 227 G CA -0.591 44.509 45.100 0.000 0.000 0.987 227 G HN 0.406 nan 8.290 nan 0.000 0.495 228 W N 0.352 121.752 121.300 0.166 0.000 2.936 228 W HA 0.712 5.369 4.660 -0.005 0.000 0.338 228 W C -1.298 175.402 176.519 0.303 0.000 1.121 228 W CA -0.882 56.578 57.345 0.190 0.000 1.209 228 W CB 2.742 32.278 29.460 0.126 0.000 1.420 228 W HN 0.433 nan 8.180 nan 0.000 0.516 229 F N 3.608 123.811 119.950 0.421 0.000 2.607 229 F HA 0.475 5.018 4.527 0.028 0.000 0.322 229 F C -0.695 175.279 175.800 0.290 0.000 1.176 229 F CA -0.887 57.309 58.000 0.328 0.000 0.977 229 F CB 1.138 40.337 39.000 0.332 0.000 1.242 229 F HN 0.502 nan 8.300 nan 0.000 0.465 230 E N 4.306 124.108 120.200 -0.663 0.000 2.433 230 E HA 0.890 5.258 4.350 0.029 0.000 0.278 230 E C -0.790 174.936 176.600 -1.457 0.000 0.976 230 E CA -0.989 54.794 56.400 -1.028 0.000 0.793 230 E CB 2.326 31.705 29.700 -0.536 0.000 1.311 230 E HN 0.972 nan 8.360 nan 0.000 0.460 231 G N 0.179 107.837 108.800 -1.902 0.000 2.491 231 G HA2 0.264 4.241 3.960 0.029 0.000 0.183 231 G HA3 0.264 4.241 3.960 0.029 0.000 0.183 231 G C -1.852 172.218 174.900 -1.384 0.000 1.221 231 G CA -0.684 43.477 45.100 -1.565 0.000 0.996 231 G HN 0.336 nan 8.290 nan 0.000 0.474 232 F N 0.837 120.763 119.950 -0.040 0.000 2.551 232 F HA 0.780 5.326 4.527 0.032 0.000 0.316 232 F C 0.401 176.521 175.800 0.534 0.000 1.089 232 F CA -0.953 57.156 58.000 0.182 0.000 0.915 232 F CB 2.093 41.060 39.000 -0.056 0.000 1.186 232 F HN 0.599 nan 8.300 nan 0.000 0.456 233 I N 0.747 121.735 120.570 0.698 0.000 2.569 233 I HA 0.754 4.941 4.170 0.029 0.000 0.296 233 I C -1.241 175.209 176.117 0.555 0.000 1.028 233 I CA -0.822 60.839 61.300 0.601 0.000 1.082 233 I CB 2.325 40.576 38.000 0.419 0.000 1.264 233 I HN 0.449 nan 8.210 nan 0.000 0.429 234 I N 4.487 125.354 120.570 0.495 0.000 2.447 234 I HA 0.301 4.488 4.170 0.029 0.000 0.287 234 I C 0.474 176.789 176.117 0.330 0.000 1.023 234 I CA -0.515 61.006 61.300 0.369 0.000 1.083 234 I CB 2.154 40.329 38.000 0.291 0.000 1.245 234 I HN 0.868 nan 8.210 nan 0.000 0.434 235 S N 5.180 121.081 115.700 0.335 0.000 2.608 235 S HA 0.227 4.715 4.470 0.029 0.000 0.261 235 S C 1.025 175.734 174.600 0.182 0.000 1.314 235 S CA -0.444 57.913 58.200 0.262 0.000 0.992 235 S CB 1.191 64.570 63.200 0.299 0.000 0.935 235 S HN 0.650 nan 8.310 nan 0.000 0.564 236 K N 0.693 121.175 120.400 0.136 0.000 2.218 236 K HA -0.124 4.214 4.320 0.029 0.000 0.205 236 K C 2.199 178.851 176.600 0.087 0.000 1.046 236 K CA 1.639 57.985 56.287 0.097 0.000 0.933 236 K CB -0.466 32.078 32.500 0.073 0.000 0.728 236 K HN 0.827 nan 8.250 nan 0.000 0.454 237 S N -1.051 114.712 115.700 0.105 0.000 2.603 237 S HA 0.079 4.566 4.470 0.029 0.000 0.220 237 S C 1.294 175.941 174.600 0.079 0.000 0.967 237 S CA 0.544 58.798 58.200 0.090 0.000 0.920 237 S CB 0.399 63.664 63.200 0.109 0.000 0.773 237 S HN 0.441 nan 8.310 nan 0.000 0.529 238 G N 0.373 109.229 108.800 0.093 0.000 2.175 238 G HA2 -0.280 3.697 3.960 0.029 0.000 0.244 238 G HA3 -0.280 3.697 3.960 0.029 0.000 0.244 238 G C -0.047 174.873 174.900 0.034 0.000 0.982 238 G CA 0.187 45.316 45.100 0.048 0.000 0.641 238 G HN 0.808 nan 8.290 nan 0.000 0.527 239 H N 1.295 120.367 119.070 0.004 0.000 2.803 239 H HA 0.547 5.120 4.556 0.029 0.000 0.330 239 H C 0.526 175.746 175.328 -0.181 0.000 1.057 239 H CA 0.359 56.344 56.048 -0.104 0.000 1.458 239 H CB 0.433 30.157 29.762 -0.063 0.000 1.470 239 H HN 0.253 nan 8.280 nan 0.000 0.560 240 K N 4.763 125.003 120.400 -0.268 0.000 2.185 240 K HA 0.274 4.612 4.320 0.029 0.000 0.269 240 K C -1.307 175.137 176.600 -0.261 0.000 0.987 240 K CA -0.519 55.681 56.287 -0.144 0.000 0.865 240 K CB 1.352 33.754 32.500 -0.163 0.000 1.090 240 K HN 0.464 nan 8.250 nan 0.000 0.450 241 Y N -0.187 120.276 120.300 0.272 0.000 2.605 241 Y HA 0.479 5.046 4.550 0.028 0.000 0.343 241 Y C -0.184 175.901 175.900 0.310 0.000 1.036 241 Y CA -1.294 56.977 58.100 0.285 0.000 1.065 241 Y CB 1.705 40.335 38.460 0.285 0.000 1.288 241 Y HN 0.277 nan 8.280 nan 0.000 0.481 242 V N 0.095 120.264 119.914 0.424 0.000 2.769 242 V HA 0.884 5.021 4.120 0.029 0.000 0.312 242 V C -1.126 175.086 176.094 0.196 0.000 1.061 242 V CA -1.127 61.294 62.300 0.202 0.000 0.931 242 V CB 1.677 33.528 31.823 0.046 0.000 1.010 242 V HN 0.734 nan 8.190 nan 0.000 0.433 243 F N 1.487 121.378 119.950 -0.099 0.000 2.626 243 F HA 0.965 5.511 4.527 0.031 0.000 0.311 243 F C -1.397 174.246 175.800 -0.261 0.000 1.088 243 F CA -1.259 56.621 58.000 -0.200 0.000 0.949 243 F CB 1.844 40.759 39.000 -0.142 0.000 1.322 243 F HN 0.449 nan 8.300 nan 0.000 0.461 244 V N 1.622 121.410 119.914 -0.209 0.000 2.623 244 V HA 0.604 4.742 4.120 0.029 0.000 0.304 244 V C -1.006 175.133 176.094 0.075 0.000 1.054 244 V CA -0.602 61.648 62.300 -0.084 0.000 0.882 244 V CB 1.690 33.507 31.823 -0.009 0.000 1.002 244 V HN 1.001 nan 8.190 nan 0.000 0.424 245 S N 3.281 119.220 115.700 0.398 0.000 2.478 245 S HA 0.913 5.401 4.470 0.029 0.000 0.312 245 S C -0.429 174.410 174.600 0.397 0.000 1.094 245 S CA 0.228 58.783 58.200 0.591 0.000 1.081 245 S CB 1.237 64.964 63.200 0.878 0.000 1.007 245 S HN 1.361 nan 8.310 nan 0.000 0.475 246 A N 3.426 126.353 122.820 0.178 0.000 2.587 246 A HA 0.888 5.225 4.320 0.029 0.000 0.293 246 A C -1.503 176.005 177.584 -0.127 0.000 1.087 246 A CA -0.830 51.133 52.037 -0.123 0.000 0.692 246 A CB 1.247 19.904 19.000 -0.571 0.000 1.291 246 A HN 1.510 nan 8.150 nan 0.000 0.407 247 L N -2.337 118.784 121.223 -0.168 0.000 2.622 247 L HA 0.950 5.308 4.340 0.029 0.000 0.258 247 L C -0.789 176.009 176.870 -0.121 0.000 0.996 247 L CA -0.375 54.426 54.840 -0.065 0.000 0.858 247 L CB 1.712 43.899 42.059 0.213 0.000 1.449 247 L HN 0.494 nan 8.230 nan 0.000 0.411 248 T N 0.379 114.889 114.554 -0.073 0.000 2.881 248 T HA 0.916 5.284 4.350 0.029 0.000 0.290 248 T C -0.289 174.409 174.700 -0.002 0.000 1.000 248 T CA -0.186 61.881 62.100 -0.055 0.000 0.978 248 T CB 1.628 70.455 68.868 -0.069 0.000 0.997 248 T HN 1.225 nan 8.240 nan 0.000 0.443 249 G N 1.645 110.453 108.800 0.014 0.000 2.576 249 G HA2 0.452 4.430 3.960 0.029 0.000 0.290 249 G HA3 0.452 4.430 3.960 0.029 0.000 0.290 249 G C -1.533 173.393 174.900 0.043 0.000 1.442 249 G CA -0.803 44.318 45.100 0.035 0.000 0.792 249 G HN 0.526 nan 8.290 nan 0.000 0.491 250 N N 0.532 119.261 118.700 0.050 0.000 2.439 250 N HA 0.261 5.019 4.740 0.029 0.000 0.243 250 N C 0.521 176.066 175.510 0.058 0.000 1.088 250 N CA -0.355 52.732 53.050 0.061 0.000 0.940 250 N CB 0.407 38.926 38.487 0.053 0.000 1.180 250 N HN 0.346 nan 8.380 nan 0.000 0.505 251 L N 2.434 123.696 121.223 0.066 0.000 2.910 251 L HA 0.356 4.713 4.340 0.029 0.000 0.252 251 L C 1.298 178.216 176.870 0.079 0.000 1.195 251 L CA -0.209 54.663 54.840 0.053 0.000 1.003 251 L CB -0.490 41.585 42.059 0.025 0.000 1.328 251 L HN 0.729 nan 8.230 nan 0.000 0.540 252 G N 1.195 110.058 108.800 0.105 0.000 2.553 252 G HA2 -0.351 3.626 3.960 0.029 0.000 0.242 252 G HA3 -0.351 3.626 3.960 0.029 0.000 0.242 252 G C 0.685 175.703 174.900 0.196 0.000 1.277 252 G CA 0.210 45.379 45.100 0.114 0.000 0.910 252 G HN 0.351 nan 8.290 nan 0.000 0.576 253 S N -0.472 115.321 115.700 0.154 0.000 2.503 253 S HA 0.200 4.688 4.470 0.029 0.000 0.217 253 S C 0.787 175.544 174.600 0.261 0.000 0.999 253 S CA 1.145 59.450 58.200 0.174 0.000 0.914 253 S CB 0.173 63.413 63.200 0.066 0.000 0.782 253 S HN 0.927 nan 8.310 nan 0.000 0.520 254 N N 1.797 120.605 118.700 0.181 0.000 2.414 254 N HA 0.307 5.065 4.740 0.029 0.000 0.256 254 N C -1.105 174.464 175.510 0.098 0.000 1.029 254 N CA -0.679 52.451 53.050 0.134 0.000 0.948 254 N CB 0.979 39.505 38.487 0.066 0.000 1.102 254 N HN 0.231 nan 8.380 nan 0.000 0.496 255 L N 4.230 125.496 121.223 0.071 0.000 2.536 255 L HA 0.216 4.573 4.340 0.029 0.000 0.282 255 L C 0.914 177.741 176.870 -0.072 0.000 1.147 255 L CA 0.629 55.390 54.840 -0.131 0.000 0.936 255 L CB -0.449 41.503 42.059 -0.178 0.000 1.279 255 L HN 0.747 nan 8.230 nan 0.000 0.461 256 T N -2.346 112.170 114.554 -0.065 0.000 3.091 256 T HA 0.061 4.429 4.350 0.029 0.000 0.277 256 T C 1.526 176.211 174.700 -0.025 0.000 0.996 256 T CA 0.261 62.342 62.100 -0.031 0.000 0.897 256 T CB -0.077 68.780 68.868 -0.017 0.000 1.109 256 T HN 0.543 nan 8.240 nan 0.000 0.534 257 S N 2.621 118.295 115.700 -0.042 0.000 2.382 257 S HA -0.183 4.305 4.470 0.029 0.000 0.228 257 S C 2.243 176.870 174.600 0.045 0.000 1.027 257 S CA 1.437 59.632 58.200 -0.009 0.000 0.991 257 S CB -0.978 62.195 63.200 -0.045 0.000 0.823 257 S HN 0.709 nan 8.310 nan 0.000 0.469 258 S N 2.011 117.748 115.700 0.062 0.000 2.414 258 S HA 0.134 4.621 4.470 0.029 0.000 0.227 258 S C 1.846 176.484 174.600 0.063 0.000 1.022 258 S CA 0.626 58.902 58.200 0.128 0.000 0.958 258 S CB -0.856 62.447 63.200 0.172 0.000 0.797 258 S HN 0.542 nan 8.310 nan 0.000 0.493 259 I N 1.864 122.440 120.570 0.010 0.000 2.226 259 I HA -0.170 4.018 4.170 0.029 0.000 0.245 259 I C 2.803 178.883 176.117 -0.061 0.000 1.100 259 I CA 1.588 62.864 61.300 -0.041 0.000 1.374 259 I CB -0.284 37.694 38.000 -0.038 0.000 1.057 259 I HN 0.326 nan 8.210 nan 0.000 0.413 260 K N 1.251 121.629 120.400 -0.037 0.000 2.057 260 K HA -0.158 4.180 4.320 0.029 0.000 0.206 260 K C 2.238 178.808 176.600 -0.051 0.000 1.050 260 K CA 1.413 57.660 56.287 -0.067 0.000 0.935 260 K CB -0.112 32.361 32.500 -0.046 0.000 0.715 260 K HN 0.274 nan 8.250 nan 0.000 0.439 261 A N 1.574 124.440 122.820 0.077 0.000 1.902 261 A HA -0.213 4.124 4.320 0.029 0.000 0.217 261 A C 2.047 179.767 177.584 0.226 0.000 1.181 261 A CA 1.859 54.039 52.037 0.238 0.000 0.623 261 A CB -0.473 18.733 19.000 0.343 0.000 0.818 261 A HN 0.387 nan 8.150 nan 0.000 0.443 262 K N -0.144 120.278 120.400 0.036 0.000 2.025 262 K HA -0.155 4.183 4.320 0.029 0.000 0.207 262 K C 2.200 178.642 176.600 -0.263 0.000 1.049 262 K CA 1.641 57.708 56.287 -0.367 0.000 0.933 262 K CB -0.216 31.806 32.500 -0.796 0.000 0.714 262 K HN 0.410 nan 8.250 nan 0.000 0.438 263 K N 0.409 120.688 120.400 -0.202 0.000 2.063 263 K HA -0.182 4.155 4.320 0.029 0.000 0.208 263 K C 1.719 178.212 176.600 -0.178 0.000 1.048 263 K CA 1.868 58.044 56.287 -0.184 0.000 0.928 263 K CB -0.071 32.330 32.500 -0.164 0.000 0.713 263 K HN 0.147 nan 8.250 nan 0.000 0.442 264 N N 0.677 119.259 118.700 -0.197 0.000 2.120 264 N HA -0.129 4.629 4.740 0.029 0.000 0.188 264 N C 1.622 177.045 175.510 -0.145 0.000 1.024 264 N CA 1.376 54.256 53.050 -0.284 0.000 0.852 264 N CB -0.463 37.654 38.487 -0.617 0.000 1.003 264 N HN 0.311 nan 8.380 nan 0.000 0.424 265 A N 1.069 123.940 122.820 0.084 0.000 1.877 265 A HA -0.067 4.271 4.320 0.029 0.000 0.216 265 A C 2.309 179.870 177.584 -0.038 0.000 1.186 265 A CA 0.992 53.155 52.037 0.210 0.000 0.620 265 A CB -0.701 18.690 19.000 0.652 0.000 0.822 265 A HN 0.226 nan 8.150 nan 0.000 0.443 266 I N -0.534 120.001 120.570 -0.059 0.000 2.252 266 I HA -0.210 3.977 4.170 0.029 0.000 0.245 266 I C 2.568 178.600 176.117 -0.142 0.000 1.102 266 I CA 1.654 62.891 61.300 -0.104 0.000 1.385 266 I CB -0.580 37.351 38.000 -0.115 0.000 1.064 266 I HN 0.264 nan 8.210 nan 0.000 0.414 267 T N 1.241 115.695 114.554 -0.167 0.000 2.684 267 T HA -0.154 4.214 4.350 0.029 0.000 0.267 267 T C 1.910 176.482 174.700 -0.213 0.000 1.036 267 T CA 1.503 63.495 62.100 -0.180 0.000 1.148 267 T CB -0.270 68.479 68.868 -0.198 0.000 0.863 267 T HN 0.230 nan 8.240 nan 0.000 0.436 268 I N 0.594 120.985 120.570 -0.298 0.000 2.179 268 I HA -0.132 4.056 4.170 0.029 0.000 0.242 268 I C 2.302 178.241 176.117 -0.296 0.000 1.088 268 I CA 1.196 62.258 61.300 -0.397 0.000 1.357 268 I CB -0.404 37.113 38.000 -0.806 0.000 1.051 268 I HN 0.179 nan 8.210 nan 0.000 0.409 269 L N 0.415 121.489 121.223 -0.248 0.000 2.042 269 L HA -0.241 4.117 4.340 0.029 0.000 0.210 269 L C 2.316 179.109 176.870 -0.128 0.000 1.076 269 L CA 1.257 56.002 54.840 -0.159 0.000 0.749 269 L CB -0.762 41.193 42.059 -0.174 0.000 0.893 269 L HN 0.339 nan 8.230 nan 0.000 0.432 270 N N -0.640 117.986 118.700 -0.123 0.000 2.188 270 N HA -0.133 4.624 4.740 0.029 0.000 0.184 270 N C 1.830 177.284 175.510 -0.095 0.000 1.018 270 N CA 1.785 54.778 53.050 -0.094 0.000 0.858 270 N CB -0.329 38.105 38.487 -0.087 0.000 0.989 270 N HN 0.298 nan 8.380 nan 0.000 0.426 271 T N 1.757 116.241 114.554 -0.117 0.000 2.746 271 T HA 0.013 4.381 4.350 0.029 0.000 0.267 271 T C 2.088 176.731 174.700 -0.096 0.000 1.039 271 T CA 0.592 62.628 62.100 -0.108 0.000 1.142 271 T CB -0.139 68.651 68.868 -0.130 0.000 0.866 271 T HN 0.159 nan 8.240 nan 0.000 0.444 272 L N 0.905 122.063 121.223 -0.109 0.000 2.201 272 L HA 0.035 4.393 4.340 0.029 0.000 0.212 272 L C 1.109 177.923 176.870 -0.093 0.000 1.105 272 L CA 0.374 55.156 54.840 -0.097 0.000 0.775 272 L CB -0.691 41.307 42.059 -0.101 0.000 0.913 272 L HN 0.333 nan 8.230 nan 0.000 0.440 273 N N 0.151 118.799 118.700 -0.087 0.000 2.738 273 N HA -0.201 4.557 4.740 0.029 0.000 0.249 273 N C -0.330 175.137 175.510 -0.072 0.000 1.047 273 N CA 0.357 53.367 53.050 -0.066 0.000 0.707 273 N CB -1.179 37.278 38.487 -0.050 0.000 0.937 273 N HN 0.233 nan 8.380 nan 0.000 0.545 274 L N 0.000 121.155 121.223 -0.114 0.000 2.949 274 L HA 0.000 4.358 4.340 0.029 0.000 0.249 274 L CA 0.000 54.748 54.840 -0.153 0.000 0.813 274 L CB 0.000 41.784 42.059 -0.459 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502