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 2vbl_1_B DATA FIRST_RESID 2 DATA SEQUENCE NTKYNKEFLL YLAGFVDADG SIIAQIAPNQ SSKFKHRLKL TFQVTQKTQR DATA SEQUENCE RWFLDKLVDE IGVGYVRGSG SVSNYILSEI KPLHNFLTQL QPFLKLKQKQ DATA SEQUENCE ANLVLKIIEQ LPSAKESPDK FLEVCTWVDQ IAALNDSKTR KTTSETVRAV DATA SEQUENCE LD 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.468 175.510 -0.070 0.000 1.280 2 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 2 N CB 0.000 38.500 38.487 0.022 0.000 1.341 3 T N 1.346 115.826 114.554 -0.124 0.000 2.905 3 T HA -0.005 4.342 4.350 -0.004 0.000 0.299 3 T C 0.763 175.178 174.700 -0.475 0.000 1.024 3 T CA 0.550 62.468 62.100 -0.304 0.000 1.151 3 T CB 0.463 69.098 68.868 -0.389 0.000 0.987 3 T HN 0.279 nan 8.240 nan 0.000 0.535 4 K N 2.719 122.886 120.400 -0.388 0.000 2.213 4 K HA 0.372 4.689 4.320 -0.004 0.000 0.270 4 K C -1.471 174.909 176.600 -0.368 0.000 1.002 4 K CA -0.516 55.596 56.287 -0.292 0.000 0.868 4 K CB 0.428 32.861 32.500 -0.112 0.000 1.093 4 K HN 0.451 nan 8.250 nan 0.000 0.454 5 Y N 2.356 122.717 120.300 0.102 0.000 2.361 5 Y HA 0.355 4.903 4.550 -0.004 0.000 0.332 5 Y C 0.464 176.448 175.900 0.139 0.000 1.101 5 Y CA -0.805 57.370 58.100 0.126 0.000 1.137 5 Y CB 1.002 39.651 38.460 0.315 0.000 1.207 5 Y HN 0.589 nan 8.280 nan 0.000 0.463 6 N N 1.684 120.540 118.700 0.260 0.000 2.503 6 N HA 0.058 4.796 4.740 -0.004 0.000 0.267 6 N C 1.053 176.691 175.510 0.213 0.000 1.214 6 N CA -0.242 52.919 53.050 0.186 0.000 0.959 6 N CB 0.963 39.512 38.487 0.103 0.000 1.142 6 N HN 0.667 nan 8.380 nan 0.000 0.455 7 K N 1.371 121.833 120.400 0.103 0.000 2.057 7 K HA -0.098 4.220 4.320 -0.004 0.000 0.206 7 K C 0.987 177.512 176.600 -0.126 0.000 1.050 7 K CA 1.300 57.570 56.287 -0.028 0.000 0.935 7 K CB 0.173 32.659 32.500 -0.023 0.000 0.715 7 K HN 0.516 nan 8.250 nan 0.000 0.439 8 E N -0.327 119.862 120.200 -0.019 0.000 2.106 8 E HA -0.189 4.158 4.350 -0.004 0.000 0.192 8 E C 1.818 178.444 176.600 0.043 0.000 0.984 8 E CA 0.982 57.371 56.400 -0.019 0.000 0.806 8 E CB -0.182 29.529 29.700 0.019 0.000 0.750 8 E HN 0.328 nan 8.360 nan 0.000 0.458 9 F N 1.783 121.714 119.950 -0.031 0.000 2.095 9 F HA -0.196 4.329 4.527 -0.003 0.000 0.298 9 F C 1.913 177.720 175.800 0.012 0.000 1.104 9 F CA 1.366 59.367 58.000 0.002 0.000 1.232 9 F CB -0.210 38.799 39.000 0.016 0.000 0.987 9 F HN -0.110 nan 8.300 nan 0.000 0.475 10 L N -0.247 120.875 121.223 -0.168 0.000 2.093 10 L HA -0.208 4.130 4.340 -0.004 0.000 0.208 10 L C 2.536 179.189 176.870 -0.361 0.000 1.085 10 L CA 0.989 55.636 54.840 -0.321 0.000 0.755 10 L CB -0.744 41.278 42.059 -0.063 0.000 0.904 10 L HN 0.262 nan 8.230 nan 0.000 0.435 11 L N -1.401 119.548 121.223 -0.457 0.000 1.994 11 L HA -0.288 4.050 4.340 -0.004 0.000 0.208 11 L C 2.632 179.415 176.870 -0.146 0.000 1.071 11 L CA 1.634 56.246 54.840 -0.379 0.000 0.745 11 L CB -0.642 41.209 42.059 -0.347 0.000 0.892 11 L HN 0.181 nan 8.230 nan 0.000 0.431 12 Y N 0.037 120.230 120.300 -0.177 0.000 2.128 12 Y HA -0.318 4.230 4.550 -0.003 0.000 0.284 12 Y C 2.359 178.216 175.900 -0.071 0.000 1.154 12 Y CA 1.769 59.818 58.100 -0.085 0.000 1.149 12 Y CB -0.114 38.311 38.460 -0.058 0.000 0.976 12 Y HN 0.075 nan 8.280 nan 0.000 0.505 13 L N 0.648 121.813 121.223 -0.097 0.000 2.093 13 L HA -0.027 4.311 4.340 -0.004 0.000 0.208 13 L C 2.434 179.271 176.870 -0.055 0.000 1.085 13 L CA 1.952 56.721 54.840 -0.119 0.000 0.755 13 L CB -1.336 40.463 42.059 -0.434 0.000 0.904 13 L HN 0.290 nan 8.230 nan 0.000 0.435 14 A N -0.453 122.312 122.820 -0.092 0.000 1.908 14 A HA -0.110 4.207 4.320 -0.004 0.000 0.218 14 A C 2.353 179.919 177.584 -0.030 0.000 1.181 14 A CA 1.651 53.676 52.037 -0.019 0.000 0.627 14 A CB -1.577 17.448 19.000 0.041 0.000 0.818 14 A HN 0.517 nan 8.150 nan 0.000 0.445 15 G N -1.497 107.244 108.800 -0.098 0.000 2.421 15 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.216 15 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.216 15 G C 1.478 176.297 174.900 -0.136 0.000 1.171 15 G CA 1.133 46.154 45.100 -0.131 0.000 0.775 15 G HN 0.459 nan 8.290 nan 0.000 0.543 16 F N 0.918 120.686 119.950 -0.303 0.000 2.134 16 F HA -0.053 4.472 4.527 -0.002 0.000 0.299 16 F C 2.754 178.513 175.800 -0.070 0.000 1.097 16 F CA 1.147 59.025 58.000 -0.204 0.000 1.264 16 F CB -0.069 38.845 39.000 -0.144 0.000 1.001 16 F HN 0.004 nan 8.300 nan 0.000 0.479 17 V N 0.032 120.040 119.914 0.156 0.000 2.295 17 V HA -0.297 3.821 4.120 -0.004 0.000 0.246 17 V C 2.006 178.106 176.094 0.010 0.000 1.049 17 V CA 2.170 64.559 62.300 0.148 0.000 1.024 17 V CB -0.650 31.357 31.823 0.306 0.000 0.648 17 V HN 0.232 nan 8.190 nan 0.000 0.447 18 D N 0.051 120.439 120.400 -0.020 0.000 2.182 18 D HA -0.128 4.510 4.640 -0.004 0.000 0.201 18 D C 2.068 178.300 176.300 -0.113 0.000 0.986 18 D CA 1.600 55.568 54.000 -0.052 0.000 0.847 18 D CB -0.097 40.672 40.800 -0.052 0.000 0.942 18 D HN 0.477 nan 8.370 nan 0.000 0.467 19 A N 0.293 122.994 122.820 -0.198 0.000 1.844 19 A HA -0.061 4.256 4.320 -0.004 0.000 0.212 19 A C 1.574 178.981 177.584 -0.295 0.000 1.221 19 A CA 1.124 52.998 52.037 -0.271 0.000 0.607 19 A CB 0.024 18.791 19.000 -0.388 0.000 0.878 19 A HN -0.038 nan 8.150 nan 0.000 0.451 20 D N -0.981 119.168 120.400 -0.418 0.000 2.433 20 D HA 0.265 4.903 4.640 -0.004 0.000 0.211 20 D C 0.714 176.907 176.300 -0.179 0.000 1.114 20 D CA 0.548 54.344 54.000 -0.341 0.000 0.837 20 D CB 0.441 40.924 40.800 -0.529 0.000 0.984 20 D HN 0.373 nan 8.370 nan 0.000 0.505 21 G N -0.446 108.276 108.800 -0.130 0.000 2.511 21 G HA2 0.489 4.447 3.960 -0.004 0.000 0.316 21 G HA3 0.489 4.447 3.960 -0.004 0.000 0.316 21 G C -0.689 174.147 174.900 -0.107 0.000 1.210 21 G CA -0.322 44.709 45.100 -0.114 0.000 0.969 21 G HN 0.009 nan 8.290 nan 0.000 0.492 22 S N -1.027 114.585 115.700 -0.147 0.000 2.603 22 S HA 0.483 4.951 4.470 -0.004 0.000 0.274 22 S C -1.008 173.576 174.600 -0.026 0.000 1.168 22 S CA -0.626 57.530 58.200 -0.072 0.000 0.963 22 S CB 0.772 63.923 63.200 -0.081 0.000 1.078 22 S HN 0.442 nan 8.310 nan 0.000 0.477 23 I N 5.578 126.183 120.570 0.059 0.000 2.330 23 I HA 0.458 4.625 4.170 -0.004 0.000 0.286 23 I C -0.768 175.395 176.117 0.076 0.000 1.025 23 I CA -0.416 60.960 61.300 0.126 0.000 1.197 23 I CB 1.095 39.194 38.000 0.165 0.000 1.358 23 I HN 0.508 nan 8.210 nan 0.000 0.467 24 I N 5.993 126.607 120.570 0.073 0.000 2.362 24 I HA 0.591 4.759 4.170 -0.004 0.000 0.289 24 I C 0.110 176.265 176.117 0.064 0.000 0.994 24 I CA -0.412 60.918 61.300 0.049 0.000 1.158 24 I CB 1.749 39.766 38.000 0.028 0.000 1.315 24 I HN 0.555 nan 8.210 nan 0.000 0.451 25 A N 6.464 129.318 122.820 0.056 0.000 2.331 25 A HA 0.788 5.106 4.320 -0.004 0.000 0.320 25 A C -0.729 176.883 177.584 0.047 0.000 1.138 25 A CA -0.482 51.591 52.037 0.060 0.000 0.790 25 A CB 1.146 20.185 19.000 0.064 0.000 1.206 25 A HN 0.738 nan 8.150 nan 0.000 0.470 26 Q N 0.984 120.816 119.800 0.052 0.000 2.423 26 Q HA 0.625 4.963 4.340 -0.004 0.000 0.278 26 Q C -1.379 174.656 176.000 0.058 0.000 1.097 26 Q CA -0.541 55.292 55.803 0.050 0.000 0.809 26 Q CB 2.822 31.594 28.738 0.056 0.000 1.391 26 Q HN 0.727 nan 8.270 nan 0.000 0.428 27 I N 1.372 121.976 120.570 0.057 0.000 2.362 27 I HA 0.605 4.773 4.170 -0.004 0.000 0.289 27 I C -0.628 175.577 176.117 0.146 0.000 0.994 27 I CA -0.670 60.685 61.300 0.092 0.000 1.158 27 I CB 1.643 39.658 38.000 0.024 0.000 1.315 27 I HN 0.544 nan 8.210 nan 0.000 0.451 28 A N 8.174 131.111 122.820 0.194 0.000 2.304 28 A HA 0.784 5.101 4.320 -0.004 0.000 0.314 28 A C -2.670 175.033 177.584 0.199 0.000 1.187 28 A CA -1.748 50.389 52.037 0.167 0.000 0.810 28 A CB 0.675 19.743 19.000 0.112 0.000 1.183 28 A HN 0.345 nan 8.150 nan 0.000 0.487 29 P HA 0.173 nan 4.420 nan 0.000 0.268 29 P C -0.668 176.588 177.300 -0.073 0.000 1.205 29 P CA 0.068 63.146 63.100 -0.037 0.000 0.771 29 P CB 0.457 32.145 31.700 -0.019 0.000 0.858 30 N N 1.969 120.569 118.700 -0.167 0.000 2.777 30 N HA 0.014 4.751 4.740 -0.004 0.000 0.260 30 N C 0.465 175.901 175.510 -0.123 0.000 1.113 30 N CA -0.236 52.756 53.050 -0.096 0.000 0.996 30 N CB 1.132 39.598 38.487 -0.035 0.000 1.584 30 N HN 0.166 nan 8.380 nan 0.000 0.573 31 Q N 0.605 120.345 119.800 -0.100 0.000 2.291 31 Q HA -0.052 4.286 4.340 -0.004 0.000 0.205 31 Q C 1.396 177.343 176.000 -0.089 0.000 0.970 31 Q CA 1.306 57.050 55.803 -0.098 0.000 0.876 31 Q CB 0.063 28.759 28.738 -0.070 0.000 0.935 31 Q HN 0.717 nan 8.270 nan 0.000 0.455 32 S N -0.689 114.965 115.700 -0.076 0.000 2.562 32 S HA 0.073 4.541 4.470 -0.004 0.000 0.221 32 S C 0.838 175.381 174.600 -0.094 0.000 0.975 32 S CA -0.385 57.771 58.200 -0.074 0.000 0.918 32 S CB 0.229 63.397 63.200 -0.053 0.000 0.772 32 S HN -0.002 nan 8.310 nan 0.000 0.531 33 S N 1.677 117.313 115.700 -0.107 0.000 2.601 33 S HA 0.307 4.774 4.470 -0.004 0.000 0.271 33 S C 0.906 175.369 174.600 -0.228 0.000 1.305 33 S CA -0.757 57.359 58.200 -0.141 0.000 1.022 33 S CB 1.523 64.663 63.200 -0.100 0.000 0.940 33 S HN 0.510 nan 8.310 nan 0.000 0.525 34 K N 0.880 121.066 120.400 -0.356 0.000 2.044 34 K HA -0.131 4.186 4.320 -0.004 0.000 0.210 34 K C 0.157 176.361 176.600 -0.661 0.000 1.049 34 K CA 1.755 57.693 56.287 -0.581 0.000 0.927 34 K CB -0.179 31.801 32.500 -0.867 0.000 0.713 34 K HN 0.612 nan 8.250 nan 0.000 0.443 35 F N 1.288 121.054 119.950 -0.306 0.000 2.668 35 F HA 0.265 4.790 4.527 -0.004 0.000 0.297 35 F C 0.142 175.878 175.800 -0.105 0.000 1.124 35 F CA -0.271 57.557 58.000 -0.286 0.000 1.353 35 F CB 0.639 39.261 39.000 -0.631 0.000 0.992 35 F HN -0.040 nan 8.300 nan 0.000 0.524 36 K N -0.797 119.558 120.400 -0.076 0.000 3.407 36 K HA -0.261 4.056 4.320 -0.004 0.000 0.312 36 K C -0.880 175.432 176.600 -0.479 0.000 1.302 36 K CA 0.883 57.045 56.287 -0.208 0.000 0.931 36 K CB -2.495 29.888 32.500 -0.194 0.000 1.257 36 K HN 0.499 nan 8.250 nan 0.000 0.454 37 H N -0.875 118.213 119.070 0.031 0.000 2.961 37 H HA 0.616 5.169 4.556 -0.004 0.000 0.371 37 H C 0.058 175.484 175.328 0.164 0.000 1.190 37 H CA -0.978 55.153 56.048 0.138 0.000 1.138 37 H CB 1.553 31.493 29.762 0.296 0.000 1.816 37 H HN 0.186 nan 8.280 nan 0.000 0.551 38 R N 1.001 121.685 120.500 0.307 0.000 2.892 38 R HA 0.687 5.024 4.340 -0.004 0.000 0.265 38 R C -1.648 174.826 176.300 0.289 0.000 1.025 38 R CA -0.913 55.357 56.100 0.283 0.000 0.982 38 R CB 1.049 31.441 30.300 0.153 0.000 1.185 38 R HN 0.443 nan 8.270 nan 0.000 0.484 39 L N 1.050 122.426 121.223 0.255 0.000 2.334 39 L HA 0.572 4.910 4.340 -0.004 0.000 0.275 39 L C -0.140 176.808 176.870 0.130 0.000 1.036 39 L CA -0.863 54.075 54.840 0.164 0.000 0.807 39 L CB 1.592 43.727 42.059 0.128 0.000 1.231 39 L HN 0.596 nan 8.230 nan 0.000 0.438 40 K N 4.000 124.463 120.400 0.105 0.000 2.443 40 K HA 0.691 5.009 4.320 -0.004 0.000 0.252 40 K C -1.485 175.170 176.600 0.091 0.000 0.933 40 K CA -0.596 55.749 56.287 0.096 0.000 0.792 40 K CB 2.612 35.163 32.500 0.084 0.000 1.185 40 K HN 0.422 nan 8.250 nan 0.000 0.425 41 L N 2.110 123.393 121.223 0.100 0.000 2.381 41 L HA 0.504 4.842 4.340 -0.004 0.000 0.274 41 L C -0.760 176.178 176.870 0.114 0.000 0.988 41 L CA -0.688 54.217 54.840 0.108 0.000 0.824 41 L CB 2.272 44.404 42.059 0.121 0.000 1.263 41 L HN 0.586 nan 8.230 nan 0.000 0.410 42 T N 2.324 116.946 114.554 0.113 0.000 2.928 42 T HA 0.406 4.754 4.350 -0.004 0.000 0.296 42 T C -1.044 173.752 174.700 0.161 0.000 1.000 42 T CA -0.407 61.756 62.100 0.105 0.000 0.989 42 T CB 1.669 70.564 68.868 0.044 0.000 1.005 42 T HN 0.269 nan 8.240 nan 0.000 0.442 43 F N 3.753 123.726 119.950 0.038 0.000 2.415 43 F HA 0.633 5.158 4.527 -0.004 0.000 0.348 43 F C -0.002 175.815 175.800 0.028 0.000 1.119 43 F CA -0.552 57.495 58.000 0.079 0.000 1.069 43 F CB 1.025 40.126 39.000 0.169 0.000 1.124 43 F HN 0.521 nan 8.300 nan 0.000 0.472 44 Q N 5.295 124.705 119.800 -0.649 0.000 2.372 44 Q HA 0.703 5.041 4.340 -0.004 0.000 0.273 44 Q C -2.258 173.403 176.000 -0.565 0.000 1.078 44 Q CA -0.890 54.618 55.803 -0.492 0.000 0.806 44 Q CB 2.479 31.072 28.738 -0.243 0.000 1.332 44 Q HN 0.602 nan 8.270 nan 0.000 0.435 45 V N 2.724 122.478 119.914 -0.266 0.000 2.483 45 V HA 0.435 4.553 4.120 -0.004 0.000 0.297 45 V C -0.577 175.531 176.094 0.023 0.000 1.027 45 V CA -0.577 61.675 62.300 -0.080 0.000 0.855 45 V CB 1.914 33.792 31.823 0.092 0.000 0.995 45 V HN 0.893 nan 8.190 nan 0.000 0.424 46 T N 4.487 119.044 114.554 0.006 0.000 2.867 46 T HA 0.713 5.061 4.350 -0.004 0.000 0.282 46 T C -0.585 174.137 174.700 0.038 0.000 1.000 46 T CA -0.466 61.638 62.100 0.006 0.000 1.042 46 T CB 1.674 70.522 68.868 -0.034 0.000 0.973 46 T HN 0.659 nan 8.240 nan 0.000 0.465 47 Q N 1.192 121.011 119.800 0.032 0.000 2.391 47 Q HA 0.347 4.684 4.340 -0.004 0.000 0.279 47 Q C -1.053 174.947 176.000 -0.000 0.000 1.028 47 Q CA -0.759 55.051 55.803 0.012 0.000 0.836 47 Q CB 1.652 30.399 28.738 0.016 0.000 1.414 47 Q HN 0.580 nan 8.270 nan 0.000 0.397 48 K N 0.815 121.208 120.400 -0.012 0.000 2.569 48 K HA -0.054 4.264 4.320 -0.004 0.000 0.280 48 K C 0.182 176.791 176.600 0.015 0.000 0.984 48 K CA 1.053 57.341 56.287 0.001 0.000 1.064 48 K CB 0.438 32.938 32.500 0.001 0.000 0.866 48 K HN 0.764 nan 8.250 nan 0.000 0.492 49 T N 3.069 117.641 114.554 0.030 0.000 2.849 49 T HA -0.207 4.140 4.350 -0.004 0.000 0.270 49 T C 1.596 176.339 174.700 0.073 0.000 1.066 49 T CA 1.440 63.568 62.100 0.048 0.000 1.130 49 T CB -0.108 68.788 68.868 0.047 0.000 0.864 49 T HN 0.700 nan 8.240 nan 0.000 0.481 50 Q N 0.811 120.656 119.800 0.076 0.000 2.217 50 Q HA -0.129 4.209 4.340 -0.004 0.000 0.209 50 Q C 1.565 177.674 176.000 0.182 0.000 0.988 50 Q CA 1.356 57.230 55.803 0.119 0.000 0.878 50 Q CB 0.021 28.817 28.738 0.096 0.000 0.909 50 Q HN 0.412 nan 8.270 nan 0.000 0.424 51 R N -0.390 120.155 120.500 0.075 0.000 2.552 51 R HA 0.171 4.509 4.340 -0.004 0.000 0.314 51 R C 1.458 177.627 176.300 -0.219 0.000 1.041 51 R CA -0.275 55.766 56.100 -0.099 0.000 1.076 51 R CB 0.238 30.419 30.300 -0.198 0.000 1.290 51 R HN 0.145 nan 8.270 nan 0.000 0.563 52 R N 1.488 121.989 120.500 0.002 0.000 2.127 52 R HA -0.157 4.181 4.340 -0.004 0.000 0.238 52 R C 1.715 178.044 176.300 0.049 0.000 1.134 52 R CA 1.718 57.841 56.100 0.039 0.000 0.975 52 R CB -0.091 30.270 30.300 0.102 0.000 0.865 52 R HN 0.488 nan 8.270 nan 0.000 0.447 53 W N -0.169 121.196 121.300 0.108 0.000 2.325 53 W HA -0.260 4.397 4.660 -0.004 0.000 0.299 53 W C 1.520 178.100 176.519 0.101 0.000 1.215 53 W CA 0.436 57.834 57.345 0.088 0.000 1.244 53 W CB -1.327 28.177 29.460 0.073 0.000 1.140 53 W HN 0.047 nan 8.180 nan 0.000 0.523 54 F N 2.036 121.423 119.950 -0.939 0.000 2.146 54 F HA -0.091 4.434 4.527 -0.003 0.000 0.298 54 F C 2.416 177.977 175.800 -0.398 0.000 1.096 54 F CA 2.054 59.500 58.000 -0.924 0.000 1.275 54 F CB -0.521 37.736 39.000 -1.238 0.000 1.008 54 F HN -0.267 nan 8.300 nan 0.000 0.480 55 L N -0.153 121.024 121.223 -0.077 0.000 2.093 55 L HA -0.174 4.164 4.340 -0.004 0.000 0.208 55 L C 2.024 178.874 176.870 -0.034 0.000 1.085 55 L CA 1.031 55.848 54.840 -0.039 0.000 0.755 55 L CB -0.861 41.254 42.059 0.093 0.000 0.904 55 L HN 0.068 nan 8.230 nan 0.000 0.435 56 D N 0.574 120.986 120.400 0.020 0.000 2.144 56 D HA -0.163 4.475 4.640 -0.004 0.000 0.199 56 D C 2.169 178.471 176.300 0.003 0.000 0.984 56 D CA 1.179 55.215 54.000 0.060 0.000 0.834 56 D CB -0.018 40.850 40.800 0.114 0.000 0.955 56 D HN 0.288 nan 8.370 nan 0.000 0.465 57 K N 0.029 120.398 120.400 -0.051 0.000 2.097 57 K HA -0.099 4.218 4.320 -0.004 0.000 0.205 57 K C 2.057 178.545 176.600 -0.187 0.000 1.050 57 K CA 0.257 56.487 56.287 -0.095 0.000 0.938 57 K CB -0.135 32.304 32.500 -0.101 0.000 0.718 57 K HN 0.028 nan 8.250 nan 0.000 0.442 58 L N 1.079 122.116 121.223 -0.310 0.000 2.046 58 L HA -0.169 4.168 4.340 -0.004 0.000 0.208 58 L C 2.032 178.721 176.870 -0.302 0.000 1.077 58 L CA 1.411 56.027 54.840 -0.374 0.000 0.747 58 L CB -0.346 41.374 42.059 -0.565 0.000 0.896 58 L HN -0.103 nan 8.230 nan 0.000 0.432 59 V N -0.099 119.738 119.914 -0.129 0.000 2.282 59 V HA -0.367 3.751 4.120 -0.004 0.000 0.249 59 V C 2.351 178.460 176.094 0.025 0.000 1.057 59 V CA 2.148 64.495 62.300 0.079 0.000 1.032 59 V CB -0.775 31.153 31.823 0.175 0.000 0.645 59 V HN 0.596 nan 8.190 nan 0.000 0.447 60 D N -0.257 120.135 120.400 -0.013 0.000 2.117 60 D HA -0.198 4.439 4.640 -0.004 0.000 0.197 60 D C 2.123 178.384 176.300 -0.064 0.000 0.987 60 D CA 1.708 55.694 54.000 -0.024 0.000 0.829 60 D CB -0.071 40.712 40.800 -0.029 0.000 0.961 60 D HN 0.593 nan 8.370 nan 0.000 0.460 61 E N -0.446 119.677 120.200 -0.129 0.000 2.072 61 E HA -0.076 4.271 4.350 -0.004 0.000 0.191 61 E C 2.265 178.761 176.600 -0.175 0.000 0.985 61 E CA 0.712 56.962 56.400 -0.249 0.000 0.801 61 E CB 0.036 29.526 29.700 -0.349 0.000 0.750 61 E HN 0.438 nan 8.360 nan 0.000 0.452 62 I N -0.374 120.143 120.570 -0.088 0.000 2.716 62 I HA -0.007 4.160 4.170 -0.004 0.000 0.259 62 I C 1.618 177.847 176.117 0.188 0.000 1.172 62 I CA 0.693 61.992 61.300 -0.001 0.000 1.478 62 I CB -0.008 37.832 38.000 -0.266 0.000 1.104 62 I HN 0.294 nan 8.210 nan 0.000 0.439 63 G N 1.353 110.212 108.800 0.097 0.000 2.159 63 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.256 63 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.256 63 G C 0.052 175.020 174.900 0.114 0.000 0.977 63 G CA 0.270 45.429 45.100 0.099 0.000 0.652 63 G HN 0.325 nan 8.290 nan 0.000 0.531 64 V N -1.448 118.550 119.914 0.141 0.000 3.264 64 V HA 0.849 4.967 4.120 -0.004 0.000 0.294 64 V C 0.545 176.754 176.094 0.191 0.000 1.429 64 V CA 1.234 63.622 62.300 0.146 0.000 1.053 64 V CB 1.718 33.622 31.823 0.135 0.000 1.128 64 V HN 2.425 nan 8.190 nan 0.000 0.452 65 G N 2.237 111.123 108.800 0.144 0.000 2.757 65 G HA2 0.185 4.142 3.960 -0.004 0.000 0.638 65 G HA3 0.185 4.142 3.960 -0.004 0.000 0.638 65 G C -1.327 173.627 174.900 0.090 0.000 1.344 65 G CA 0.528 45.609 45.100 -0.032 0.000 0.855 65 G HN 2.433 nan 8.290 nan 0.000 0.537 66 Y N -4.188 115.984 120.300 -0.213 0.000 2.689 66 Y HA 0.753 5.301 4.550 -0.004 0.000 0.333 66 Y C -0.529 175.327 175.900 -0.072 0.000 1.208 66 Y CA -1.394 56.671 58.100 -0.059 0.000 1.055 66 Y CB 0.928 39.360 38.460 -0.047 0.000 1.304 66 Y HN 0.928 nan 8.280 nan 0.000 0.455 67 V N 2.747 122.769 119.914 0.180 0.000 2.555 67 V HA 0.719 4.836 4.120 -0.004 0.000 0.302 67 V C -0.594 175.604 176.094 0.173 0.000 1.038 67 V CA -0.816 61.551 62.300 0.112 0.000 0.887 67 V CB 1.595 33.502 31.823 0.140 0.000 0.991 67 V HN 0.714 nan 8.190 nan 0.000 0.434 68 R N 2.029 122.598 120.500 0.115 0.000 2.686 68 R HA 0.666 5.004 4.340 -0.004 0.000 0.286 68 R C -0.039 176.306 176.300 0.075 0.000 0.969 68 R CA -0.607 55.569 56.100 0.126 0.000 0.898 68 R CB 2.164 32.561 30.300 0.161 0.000 1.183 68 R HN 0.901 nan 8.270 nan 0.000 0.456 69 G N 0.060 108.900 108.800 0.067 0.000 2.348 69 G HA2 0.383 4.340 3.960 -0.004 0.000 0.312 69 G HA3 0.383 4.340 3.960 -0.004 0.000 0.312 69 G C -0.543 174.382 174.900 0.042 0.000 1.126 69 G CA -0.234 44.896 45.100 0.051 0.000 0.865 69 G HN 0.395 nan 8.290 nan 0.000 0.474 70 S N 1.218 116.937 115.700 0.032 0.000 2.256 70 S HA 0.518 4.986 4.470 -0.004 0.000 0.210 70 S C 1.232 175.845 174.600 0.022 0.000 1.329 70 S CA 0.103 58.318 58.200 0.025 0.000 1.267 70 S CB 0.212 63.424 63.200 0.020 0.000 1.086 70 S HN 1.685 nan 8.310 nan 0.000 0.468 71 G N 3.069 111.884 108.800 0.025 0.000 2.675 71 G HA2 -0.415 3.543 3.960 -0.004 0.000 0.312 71 G HA3 -0.415 3.543 3.960 -0.004 0.000 0.312 71 G C 1.409 176.323 174.900 0.024 0.000 1.186 71 G CA 0.878 45.992 45.100 0.023 0.000 0.965 71 G HN 1.048 nan 8.290 nan 0.000 0.548 72 S N 0.500 116.211 115.700 0.019 0.000 2.447 72 S HA 0.284 4.751 4.470 -0.004 0.000 0.233 72 S C 1.263 175.874 174.600 0.018 0.000 1.006 72 S CA 2.231 60.441 58.200 0.018 0.000 0.957 72 S CB -0.595 62.613 63.200 0.013 0.000 0.773 72 S HN 2.240 nan 8.310 nan 0.000 0.507 73 V N -1.874 118.050 119.914 0.016 0.000 2.960 73 V HA 0.891 5.009 4.120 -0.004 0.000 0.315 73 V C -0.594 175.512 176.094 0.021 0.000 1.087 73 V CA -0.728 61.581 62.300 0.014 0.000 0.982 73 V CB 1.885 33.710 31.823 0.003 0.000 1.039 73 V HN 0.207 nan 8.190 nan 0.000 0.437 74 S N 2.022 117.737 115.700 0.024 0.000 2.634 74 S HA 0.704 5.172 4.470 -0.004 0.000 0.296 74 S C -0.888 173.728 174.600 0.027 0.000 1.104 74 S CA -0.725 57.495 58.200 0.033 0.000 0.920 74 S CB 1.636 64.865 63.200 0.048 0.000 1.111 74 S HN 0.966 nan 8.310 nan 0.000 0.493 75 N N 0.281 118.993 118.700 0.020 0.000 2.310 75 N HA 0.353 5.091 4.740 -0.004 0.000 0.292 75 N C -1.833 173.667 175.510 -0.017 0.000 1.049 75 N CA -0.592 52.455 53.050 -0.006 0.000 0.849 75 N CB 1.441 39.896 38.487 -0.054 0.000 1.532 75 N HN 0.624 nan 8.380 nan 0.000 0.479 76 Y N 2.762 122.999 120.300 -0.106 0.000 2.335 76 Y HA 0.565 5.113 4.550 -0.005 0.000 0.331 76 Y C -0.915 174.831 175.900 -0.257 0.000 1.094 76 Y CA -0.103 57.904 58.100 -0.155 0.000 1.253 76 Y CB 0.372 38.779 38.460 -0.088 0.000 1.203 76 Y HN 0.433 nan 8.280 nan 0.000 0.508 77 I N 7.120 126.959 120.570 -1.219 0.000 2.545 77 I HA 0.334 4.501 4.170 -0.004 0.000 0.292 77 I C -1.565 173.896 176.117 -1.093 0.000 1.040 77 I CA -0.990 59.718 61.300 -0.988 0.000 1.068 77 I CB 1.999 39.455 38.000 -0.907 0.000 1.251 77 I HN 0.548 nan 8.210 nan 0.000 0.424 78 L N 5.132 126.083 121.223 -0.454 0.000 2.404 78 L HA 0.542 4.880 4.340 -0.004 0.000 0.272 78 L C -0.110 176.774 176.870 0.023 0.000 0.980 78 L CA 0.597 55.338 54.840 -0.164 0.000 0.836 78 L CB 1.845 43.935 42.059 0.052 0.000 1.238 78 L HN 0.617 nan 8.230 nan 0.000 0.408 79 S N 1.691 117.422 115.700 0.053 0.000 2.670 79 S HA 0.168 4.635 4.470 -0.004 0.000 0.241 79 S C 0.320 174.989 174.600 0.116 0.000 1.077 79 S CA -0.169 58.091 58.200 0.100 0.000 0.899 79 S CB 0.133 63.399 63.200 0.111 0.000 0.835 79 S HN 0.702 nan 8.310 nan 0.000 0.481 80 E N 1.697 121.967 120.200 0.116 0.000 2.480 80 E HA 0.054 4.401 4.350 -0.004 0.000 0.258 80 E C 0.488 177.161 176.600 0.122 0.000 0.984 80 E CA -0.076 56.391 56.400 0.112 0.000 0.930 80 E CB 0.300 30.064 29.700 0.107 0.000 0.936 80 E HN 0.283 nan 8.360 nan 0.000 0.466 81 I N 5.124 125.764 120.570 0.116 0.000 2.252 81 I HA -0.282 3.886 4.170 -0.004 0.000 0.245 81 I C 2.241 178.450 176.117 0.153 0.000 1.102 81 I CA 1.174 62.554 61.300 0.134 0.000 1.385 81 I CB -0.210 37.860 38.000 0.117 0.000 1.064 81 I HN 0.542 nan 8.210 nan 0.000 0.414 82 K N 0.430 120.903 120.400 0.123 0.000 2.001 82 K HA -0.119 4.198 4.320 -0.004 0.000 0.208 82 K C -0.347 176.357 176.600 0.174 0.000 1.048 82 K CA 1.508 57.869 56.287 0.124 0.000 0.932 82 K CB -1.306 31.240 32.500 0.077 0.000 0.715 82 K HN 0.256 nan 8.250 nan 0.000 0.437 83 P HA -0.168 nan 4.420 nan 0.000 0.216 83 P C 1.331 178.774 177.300 0.237 0.000 1.150 83 P CA 0.861 64.077 63.100 0.192 0.000 0.837 83 P CB 0.079 31.873 31.700 0.157 0.000 0.786 84 L N -0.902 120.447 121.223 0.210 0.000 2.046 84 L HA -0.187 4.150 4.340 -0.004 0.000 0.208 84 L C 2.486 179.493 176.870 0.228 0.000 1.077 84 L CA 1.944 56.918 54.840 0.224 0.000 0.747 84 L CB -1.501 40.673 42.059 0.192 0.000 0.896 84 L HN 0.063 nan 8.230 nan 0.000 0.432 85 H N -0.602 118.549 119.070 0.135 0.000 2.319 85 H HA -0.206 4.348 4.556 -0.004 0.000 0.299 85 H C 2.061 177.452 175.328 0.107 0.000 1.092 85 H CA 2.044 58.152 56.048 0.101 0.000 1.302 85 H CB -0.024 29.788 29.762 0.083 0.000 1.373 85 H HN 0.479 nan 8.280 nan 0.000 0.497 86 N N 0.065 118.956 118.700 0.318 0.000 2.120 86 N HA -0.179 4.559 4.740 -0.004 0.000 0.188 86 N C 1.955 177.628 175.510 0.271 0.000 1.024 86 N CA 1.428 54.645 53.050 0.278 0.000 0.852 86 N CB -0.622 38.024 38.487 0.264 0.000 1.003 86 N HN 0.276 nan 8.380 nan 0.000 0.424 87 F N 0.742 120.781 119.950 0.148 0.000 2.098 87 F HA 0.102 4.626 4.527 -0.005 0.000 0.294 87 F C 1.842 177.600 175.800 -0.070 0.000 1.107 87 F CA 1.110 59.158 58.000 0.079 0.000 1.234 87 F CB -0.448 38.511 39.000 -0.069 0.000 1.002 87 F HN 0.039 nan 8.300 nan 0.000 0.472 88 L N -0.320 120.738 121.223 -0.275 0.000 2.131 88 L HA -0.200 4.137 4.340 -0.004 0.000 0.210 88 L C 2.305 178.973 176.870 -0.336 0.000 1.092 88 L CA 1.564 56.158 54.840 -0.410 0.000 0.759 88 L CB -1.169 40.765 42.059 -0.209 0.000 0.903 88 L HN 0.174 nan 8.230 nan 0.000 0.435 89 T N -0.663 113.729 114.554 -0.270 0.000 2.720 89 T HA -0.255 4.092 4.350 -0.004 0.000 0.268 89 T C 1.881 176.486 174.700 -0.158 0.000 1.037 89 T CA 1.492 63.463 62.100 -0.215 0.000 1.144 89 T CB -0.144 68.639 68.868 -0.141 0.000 0.864 89 T HN 0.439 nan 8.240 nan 0.000 0.444 90 Q N -0.226 119.507 119.800 -0.112 0.000 2.187 90 Q HA 0.141 4.479 4.340 -0.004 0.000 0.199 90 Q C 2.239 178.192 176.000 -0.080 0.000 0.957 90 Q CA 0.568 56.357 55.803 -0.023 0.000 0.857 90 Q CB -0.160 28.686 28.738 0.179 0.000 0.929 90 Q HN 0.313 nan 8.270 nan 0.000 0.453 91 L N 1.068 122.103 121.223 -0.313 0.000 2.109 91 L HA -0.149 4.189 4.340 -0.004 0.000 0.207 91 L C 2.416 179.167 176.870 -0.198 0.000 1.086 91 L CA 1.522 56.181 54.840 -0.302 0.000 0.760 91 L CB -0.379 41.250 42.059 -0.718 0.000 0.910 91 L HN 0.160 nan 8.230 nan 0.000 0.437 92 Q N 0.298 119.942 119.800 -0.261 0.000 2.135 92 Q HA -0.160 4.177 4.340 -0.004 0.000 0.204 92 Q C -0.621 175.220 176.000 -0.267 0.000 0.981 92 Q CA 2.027 57.696 55.803 -0.224 0.000 0.856 92 Q CB -1.365 27.247 28.738 -0.210 0.000 0.902 92 Q HN 0.349 nan 8.270 nan 0.000 0.425 93 P HA -0.080 nan 4.420 nan 0.000 0.222 93 P C 0.393 177.315 177.300 -0.630 0.000 1.147 93 P CA 1.052 63.791 63.100 -0.602 0.000 0.790 93 P CB -0.249 30.921 31.700 -0.884 0.000 0.780 94 F N -2.015 117.885 119.950 -0.084 0.000 2.731 94 F HA 0.196 4.721 4.527 -0.005 0.000 0.298 94 F C 1.188 176.943 175.800 -0.075 0.000 1.106 94 F CA -0.480 57.476 58.000 -0.073 0.000 1.329 94 F CB -0.794 38.160 39.000 -0.078 0.000 1.100 94 F HN -0.239 nan 8.300 nan 0.000 0.592 95 L N 1.033 122.268 121.223 0.020 0.000 2.456 95 L HA 0.090 4.428 4.340 -0.004 0.000 0.272 95 L C 1.149 178.009 176.870 -0.016 0.000 1.189 95 L CA 0.308 55.146 54.840 -0.004 0.000 0.846 95 L CB 0.946 42.984 42.059 -0.033 0.000 1.111 95 L HN 0.106 nan 8.230 nan 0.000 0.475 96 K N 2.285 122.677 120.400 -0.013 0.000 2.344 96 K HA 0.203 4.521 4.320 -0.004 0.000 0.200 96 K C 1.517 178.102 176.600 -0.026 0.000 1.132 96 K CA 0.299 56.574 56.287 -0.020 0.000 0.935 96 K CB 0.338 32.829 32.500 -0.015 0.000 1.089 96 K HN 0.464 nan 8.250 nan 0.000 0.496 97 L N 0.782 121.990 121.223 -0.025 0.000 2.354 97 L HA 0.077 4.415 4.340 -0.004 0.000 0.212 97 L C 1.332 178.189 176.870 -0.021 0.000 1.091 97 L CA 0.894 55.718 54.840 -0.027 0.000 0.828 97 L CB 0.166 42.205 42.059 -0.032 0.000 0.973 97 L HN 0.015 nan 8.230 nan 0.000 0.461 98 K N -0.562 119.829 120.400 -0.014 0.000 2.414 98 K HA 0.064 4.381 4.320 -0.004 0.000 0.204 98 K C 1.430 178.021 176.600 -0.015 0.000 1.026 98 K CA -0.153 56.132 56.287 -0.003 0.000 1.108 98 K CB 0.643 33.159 32.500 0.026 0.000 0.855 98 K HN 0.146 nan 8.250 nan 0.000 0.517 99 Q N 1.870 121.649 119.800 -0.034 0.000 2.061 99 Q HA -0.244 4.094 4.340 -0.004 0.000 0.204 99 Q C 1.996 177.959 176.000 -0.061 0.000 0.984 99 Q CA 1.826 57.595 55.803 -0.057 0.000 0.846 99 Q CB 0.156 28.854 28.738 -0.068 0.000 0.902 99 Q HN 0.141 nan 8.270 nan 0.000 0.421 100 K N -0.118 120.251 120.400 -0.051 0.000 2.057 100 K HA -0.205 4.113 4.320 -0.004 0.000 0.206 100 K C 2.018 178.589 176.600 -0.048 0.000 1.050 100 K CA 1.642 57.895 56.287 -0.057 0.000 0.935 100 K CB 0.069 32.539 32.500 -0.049 0.000 0.715 100 K HN 0.147 nan 8.250 nan 0.000 0.439 101 Q N 0.250 120.036 119.800 -0.024 0.000 2.061 101 Q HA -0.111 4.226 4.340 -0.004 0.000 0.204 101 Q C 2.118 178.115 176.000 -0.005 0.000 0.984 101 Q CA 2.091 57.892 55.803 -0.003 0.000 0.846 101 Q CB -0.411 28.339 28.738 0.020 0.000 0.902 101 Q HN 0.472 nan 8.270 nan 0.000 0.421 102 A N 0.743 123.552 122.820 -0.017 0.000 1.883 102 A HA -0.257 4.061 4.320 -0.004 0.000 0.217 102 A C 1.747 179.288 177.584 -0.072 0.000 1.186 102 A CA 1.947 53.962 52.037 -0.037 0.000 0.624 102 A CB -0.803 18.152 19.000 -0.075 0.000 0.822 102 A HN 0.484 nan 8.150 nan 0.000 0.444 103 N N -0.471 118.175 118.700 -0.091 0.000 2.270 103 N HA 0.003 4.740 4.740 -0.004 0.000 0.181 103 N C 1.573 177.011 175.510 -0.120 0.000 1.016 103 N CA 0.897 53.877 53.050 -0.116 0.000 0.870 103 N CB -0.225 38.187 38.487 -0.125 0.000 0.979 103 N HN 0.433 nan 8.380 nan 0.000 0.431 104 L N 0.175 121.337 121.223 -0.101 0.000 2.046 104 L HA -0.134 4.203 4.340 -0.004 0.000 0.208 104 L C 2.091 178.950 176.870 -0.018 0.000 1.077 104 L CA 0.760 55.539 54.840 -0.100 0.000 0.747 104 L CB -0.343 41.684 42.059 -0.054 0.000 0.896 104 L HN 0.068 nan 8.230 nan 0.000 0.432 105 V N 0.076 119.997 119.914 0.011 0.000 2.343 105 V HA -0.295 3.823 4.120 -0.004 0.000 0.247 105 V C 2.370 178.497 176.094 0.054 0.000 1.051 105 V CA 1.675 64.008 62.300 0.056 0.000 1.036 105 V CB -0.373 31.488 31.823 0.063 0.000 0.654 105 V HN 0.346 nan 8.190 nan 0.000 0.451 106 L N -0.362 120.852 121.223 -0.016 0.000 2.046 106 L HA -0.221 4.116 4.340 -0.004 0.000 0.208 106 L C 2.565 179.475 176.870 0.066 0.000 1.077 106 L CA 1.941 56.772 54.840 -0.016 0.000 0.747 106 L CB -0.625 41.342 42.059 -0.155 0.000 0.896 106 L HN 0.293 nan 8.230 nan 0.000 0.432 107 K N 0.827 121.213 120.400 -0.023 0.000 2.026 107 K HA -0.175 4.142 4.320 -0.004 0.000 0.208 107 K C 2.093 178.773 176.600 0.134 0.000 1.048 107 K CA 1.382 57.629 56.287 -0.067 0.000 0.929 107 K CB -0.109 32.158 32.500 -0.388 0.000 0.713 107 K HN 0.156 nan 8.250 nan 0.000 0.439 108 I N 0.971 121.677 120.570 0.226 0.000 2.151 108 I HA -0.340 3.827 4.170 -0.004 0.000 0.243 108 I C 2.244 178.507 176.117 0.243 0.000 1.080 108 I CA 1.426 62.935 61.300 0.348 0.000 1.339 108 I CB -0.286 37.872 38.000 0.264 0.000 1.039 108 I HN 0.215 nan 8.210 nan 0.000 0.409 109 I N 0.463 121.156 120.570 0.205 0.000 2.179 109 I HA -0.290 3.877 4.170 -0.004 0.000 0.242 109 I C 2.399 178.616 176.117 0.166 0.000 1.088 109 I CA 1.609 63.027 61.300 0.197 0.000 1.357 109 I CB -0.395 37.768 38.000 0.271 0.000 1.051 109 I HN 0.254 nan 8.210 nan 0.000 0.409 110 E N 0.137 120.442 120.200 0.175 0.000 2.204 110 E HA -0.208 4.140 4.350 -0.004 0.000 0.194 110 E C 1.817 178.495 176.600 0.131 0.000 0.989 110 E CA 0.746 57.218 56.400 0.119 0.000 0.824 110 E CB 0.075 29.848 29.700 0.121 0.000 0.756 110 E HN 0.420 nan 8.360 nan 0.000 0.477 111 Q N -0.116 119.800 119.800 0.193 0.000 2.360 111 Q HA 0.106 4.443 4.340 -0.004 0.000 0.202 111 Q C 1.977 178.067 176.000 0.150 0.000 0.915 111 Q CA 0.111 56.033 55.803 0.198 0.000 0.943 111 Q CB 0.381 29.314 28.738 0.325 0.000 1.064 111 Q HN 0.373 nan 8.270 nan 0.000 0.511 112 L N 0.935 122.245 121.223 0.144 0.000 2.013 112 L HA -0.197 4.140 4.340 -0.004 0.000 0.212 112 L C -0.548 176.400 176.870 0.130 0.000 1.073 112 L CA 1.611 56.534 54.840 0.138 0.000 0.753 112 L CB -1.782 40.357 42.059 0.133 0.000 0.890 112 L HN 0.145 nan 8.230 nan 0.000 0.432 113 P HA -0.160 nan 4.420 nan 0.000 0.215 113 P C 1.727 179.087 177.300 0.099 0.000 1.157 113 P CA 1.848 65.001 63.100 0.089 0.000 0.874 113 P CB -0.048 31.692 31.700 0.066 0.000 0.790 114 S N -0.040 115.719 115.700 0.097 0.000 2.399 114 S HA -0.106 4.362 4.470 -0.004 0.000 0.231 114 S C 2.131 176.804 174.600 0.121 0.000 1.022 114 S CA 1.176 59.433 58.200 0.096 0.000 0.983 114 S CB -1.356 61.893 63.200 0.081 0.000 0.803 114 S HN 0.158 nan 8.310 nan 0.000 0.480 115 A N 1.933 124.837 122.820 0.140 0.000 2.019 115 A HA -0.041 4.277 4.320 -0.004 0.000 0.219 115 A C 2.060 179.865 177.584 0.368 0.000 1.164 115 A CA 1.171 53.328 52.037 0.200 0.000 0.644 115 A CB -0.378 18.732 19.000 0.183 0.000 0.805 115 A HN 0.479 nan 8.150 nan 0.000 0.449 116 K N -0.445 120.128 120.400 0.288 0.000 2.426 116 K HA 0.015 4.333 4.320 -0.004 0.000 0.193 116 K C 1.136 177.877 176.600 0.235 0.000 1.028 116 K CA 0.620 57.067 56.287 0.268 0.000 1.047 116 K CB 0.167 32.752 32.500 0.142 0.000 0.821 116 K HN 0.563 nan 8.250 nan 0.000 0.513 117 E N 0.343 120.684 120.200 0.234 0.000 2.216 117 E HA -0.025 4.323 4.350 -0.004 0.000 0.192 117 E C 0.702 177.464 176.600 0.269 0.000 0.973 117 E CA 0.435 56.943 56.400 0.181 0.000 0.851 117 E CB 0.554 30.322 29.700 0.114 0.000 0.804 117 E HN 0.090 nan 8.360 nan 0.000 0.477 118 S N 0.379 116.250 115.700 0.286 0.000 2.540 118 S HA 0.295 4.762 4.470 -0.004 0.000 0.275 118 S C -2.421 172.080 174.600 -0.165 0.000 1.123 118 S CA -1.428 56.871 58.200 0.166 0.000 0.907 118 S CB 2.661 65.898 63.200 0.062 0.000 1.081 118 S HN -0.307 nan 8.310 nan 0.000 0.476 119 P HA -0.033 nan 4.420 nan 0.000 0.217 119 P C 0.533 177.594 177.300 -0.398 0.000 1.150 119 P CA 1.228 63.829 63.100 -0.832 0.000 0.832 119 P CB -0.010 31.473 31.700 -0.360 0.000 0.787 120 D N -0.156 120.118 120.400 -0.209 0.000 2.117 120 D HA -0.134 4.503 4.640 -0.004 0.000 0.198 120 D C 1.977 178.174 176.300 -0.172 0.000 0.982 120 D CA 1.197 55.106 54.000 -0.152 0.000 0.828 120 D CB -0.440 40.306 40.800 -0.090 0.000 0.967 120 D HN 0.016 nan 8.370 nan 0.000 0.464 121 K N 0.154 120.469 120.400 -0.142 0.000 2.057 121 K HA -0.079 4.239 4.320 -0.004 0.000 0.206 121 K C 1.886 178.366 176.600 -0.200 0.000 1.050 121 K CA 0.638 56.839 56.287 -0.144 0.000 0.935 121 K CB -0.846 31.624 32.500 -0.049 0.000 0.715 121 K HN 0.092 nan 8.250 nan 0.000 0.439 122 F N 0.370 120.118 119.950 -0.337 0.000 2.126 122 F HA -0.179 4.346 4.527 -0.004 0.000 0.299 122 F C 1.774 177.370 175.800 -0.339 0.000 1.096 122 F CA 1.165 58.964 58.000 -0.334 0.000 1.255 122 F CB -0.399 38.296 39.000 -0.507 0.000 0.997 122 F HN 0.077 nan 8.300 nan 0.000 0.479 123 L N 0.867 121.911 121.223 -0.298 0.000 2.083 123 L HA -0.196 4.142 4.340 -0.004 0.000 0.209 123 L C 2.394 179.004 176.870 -0.433 0.000 1.083 123 L CA 2.194 56.839 54.840 -0.324 0.000 0.752 123 L CB -1.251 40.684 42.059 -0.206 0.000 0.899 123 L HN 0.417 nan 8.230 nan 0.000 0.433 124 E N -1.214 118.705 120.200 -0.468 0.000 2.072 124 E HA -0.162 4.186 4.350 -0.004 0.000 0.191 124 E C 2.046 177.974 176.600 -1.119 0.000 0.985 124 E CA 1.428 57.457 56.400 -0.618 0.000 0.801 124 E CB 0.028 29.420 29.700 -0.514 0.000 0.750 124 E HN 0.320 nan 8.360 nan 0.000 0.452 125 V N 0.742 120.001 119.914 -1.092 0.000 2.490 125 V HA -0.305 3.813 4.120 -0.004 0.000 0.250 125 V C 2.518 178.216 176.094 -0.659 0.000 1.061 125 V CA 1.517 63.163 62.300 -1.090 0.000 1.064 125 V CB -0.503 30.940 31.823 -0.633 0.000 0.670 125 V HN 0.549 nan 8.190 nan 0.000 0.461 126 C N 0.748 119.655 119.300 -0.656 0.000 2.413 126 C HA -0.172 4.285 4.460 -0.004 0.000 0.277 126 C C 3.174 177.998 174.990 -0.277 0.000 1.265 126 C CA 1.796 60.539 59.018 -0.459 0.000 1.752 126 C CB -1.352 26.094 27.740 -0.491 0.000 1.998 126 C HN 0.786 nan 8.230 nan 0.000 0.489 127 T N -2.033 112.335 114.554 -0.311 0.000 2.915 127 T HA -0.167 4.180 4.350 -0.004 0.000 0.269 127 T C 1.454 176.189 174.700 0.059 0.000 1.071 127 T CA 1.218 63.238 62.100 -0.134 0.000 1.132 127 T CB -0.344 68.453 68.868 -0.118 0.000 0.878 127 T HN 0.606 nan 8.240 nan 0.000 0.479 128 W N 1.105 122.352 121.300 -0.087 0.000 2.436 128 W HA 0.206 4.863 4.660 -0.005 0.000 0.284 128 W C 2.401 178.886 176.519 -0.056 0.000 1.225 128 W CA -0.765 56.543 57.345 -0.063 0.000 1.271 128 W CB -1.312 28.113 29.460 -0.057 0.000 1.114 128 W HN 0.176 nan 8.180 nan 0.000 0.559 129 V N 0.778 120.763 119.914 0.118 0.000 2.358 129 V HA -0.272 3.846 4.120 -0.004 0.000 0.246 129 V C 2.026 178.142 176.094 0.036 0.000 1.047 129 V CA 2.216 64.547 62.300 0.052 0.000 1.035 129 V CB -0.858 30.956 31.823 -0.015 0.000 0.658 129 V HN -0.047 nan 8.190 nan 0.000 0.452 130 D N -0.344 120.065 120.400 0.016 0.000 2.133 130 D HA -0.225 4.413 4.640 -0.004 0.000 0.195 130 D C 2.198 178.516 176.300 0.031 0.000 0.997 130 D CA 1.605 55.612 54.000 0.011 0.000 0.840 130 D CB -0.230 40.569 40.800 -0.002 0.000 0.947 130 D HN 0.443 nan 8.370 nan 0.000 0.452 131 Q N 0.332 120.168 119.800 0.061 0.000 2.119 131 Q HA -0.027 4.310 4.340 -0.004 0.000 0.201 131 Q C 2.090 178.110 176.000 0.033 0.000 0.972 131 Q CA 0.891 56.724 55.803 0.051 0.000 0.847 131 Q CB -0.304 28.476 28.738 0.070 0.000 0.903 131 Q HN 0.347 nan 8.270 nan 0.000 0.433 132 I N 0.035 120.631 120.570 0.044 0.000 2.179 132 I HA -0.275 3.893 4.170 -0.004 0.000 0.242 132 I C 2.190 178.321 176.117 0.022 0.000 1.088 132 I CA 1.104 62.423 61.300 0.032 0.000 1.357 132 I CB -0.558 37.469 38.000 0.045 0.000 1.051 132 I HN 0.279 nan 8.210 nan 0.000 0.409 133 A N 0.663 123.497 122.820 0.022 0.000 1.972 133 A HA -0.157 4.161 4.320 -0.004 0.000 0.219 133 A C 2.492 180.081 177.584 0.008 0.000 1.169 133 A CA 1.819 53.864 52.037 0.014 0.000 0.635 133 A CB -0.748 18.259 19.000 0.012 0.000 0.810 133 A HN 0.457 nan 8.150 nan 0.000 0.446 134 A N -0.470 122.356 122.820 0.009 0.000 1.969 134 A HA 0.068 4.385 4.320 -0.004 0.000 0.218 134 A C 2.083 179.667 177.584 -0.000 0.000 1.169 134 A CA 1.315 53.354 52.037 0.004 0.000 0.635 134 A CB -0.452 18.551 19.000 0.005 0.000 0.810 134 A HN 0.473 nan 8.150 nan 0.000 0.445 135 L N -0.292 120.932 121.223 0.000 0.000 2.179 135 L HA -0.044 4.294 4.340 -0.004 0.000 0.208 135 L C 0.685 177.551 176.870 -0.006 0.000 1.096 135 L CA 0.050 54.887 54.840 -0.005 0.000 0.779 135 L CB -0.568 41.488 42.059 -0.006 0.000 0.922 135 L HN 0.283 nan 8.230 nan 0.000 0.443 136 N N 0.192 118.891 118.700 -0.002 0.000 2.317 136 N HA 0.003 4.740 4.740 -0.004 0.000 0.245 136 N C -0.216 175.289 175.510 -0.009 0.000 1.294 136 N CA -0.033 53.014 53.050 -0.005 0.000 0.924 136 N CB 0.196 38.682 38.487 -0.000 0.000 1.186 136 N HN -0.066 nan 8.380 nan 0.000 0.495 137 D N -0.287 120.104 120.400 -0.014 0.000 2.713 137 D HA 0.014 4.652 4.640 -0.004 0.000 0.229 137 D C -0.181 176.112 176.300 -0.012 0.000 1.136 137 D CA 0.155 54.146 54.000 -0.015 0.000 1.010 137 D CB -0.484 40.303 40.800 -0.022 0.000 1.084 137 D HN 0.185 nan 8.370 nan 0.000 0.495 138 S N 0.676 116.371 115.700 -0.007 0.000 2.528 138 S HA 0.154 4.622 4.470 -0.004 0.000 0.277 138 S C 1.045 175.643 174.600 -0.004 0.000 1.297 138 S CA -0.022 58.175 58.200 -0.004 0.000 1.052 138 S CB 0.783 63.983 63.200 -0.000 0.000 0.917 138 S HN 0.239 nan 8.310 nan 0.000 0.492 139 K N 1.648 122.046 120.400 -0.004 0.000 2.574 139 K HA 0.095 4.413 4.320 -0.004 0.000 0.215 139 K C 0.704 177.304 176.600 -0.000 0.000 1.485 139 K CA 0.366 56.651 56.287 -0.003 0.000 1.006 139 K CB 0.717 33.213 32.500 -0.006 0.000 1.254 139 K HN 0.700 nan 8.250 nan 0.000 0.580 140 T N -1.199 113.356 114.554 0.002 0.000 3.288 140 T HA 0.266 4.613 4.350 -0.004 0.000 0.293 140 T C 0.063 174.768 174.700 0.009 0.000 1.008 140 T CA -0.561 61.541 62.100 0.005 0.000 0.929 140 T CB 0.187 69.058 68.868 0.005 0.000 1.152 140 T HN -0.069 nan 8.240 nan 0.000 0.517 141 R N 1.333 121.838 120.500 0.008 0.000 2.543 141 R HA 0.398 4.735 4.340 -0.004 0.000 0.277 141 R C 0.916 177.224 176.300 0.013 0.000 1.074 141 R CA -0.137 55.970 56.100 0.012 0.000 1.076 141 R CB 0.737 31.042 30.300 0.009 0.000 0.993 141 R HN 0.347 nan 8.270 nan 0.000 0.459 142 K N 1.097 121.508 120.400 0.019 0.000 2.509 142 K HA 0.128 4.445 4.320 -0.004 0.000 0.205 142 K C -0.443 176.172 176.600 0.026 0.000 1.336 142 K CA 0.121 56.422 56.287 0.023 0.000 0.912 142 K CB 0.766 33.282 32.500 0.028 0.000 1.568 142 K HN 0.553 nan 8.250 nan 0.000 0.475 143 T N 2.335 116.910 114.554 0.035 0.000 2.749 143 T HA 0.211 4.558 4.350 -0.004 0.000 0.295 143 T C -0.065 174.638 174.700 0.004 0.000 0.936 143 T CA -0.388 61.734 62.100 0.038 0.000 1.060 143 T CB 1.310 70.227 68.868 0.082 0.000 0.904 143 T HN 0.455 nan 8.240 nan 0.000 0.500 144 T N -1.152 113.389 114.554 -0.021 0.000 2.883 144 T HA 0.449 4.796 4.350 -0.004 0.000 0.284 144 T C 1.709 176.354 174.700 -0.091 0.000 1.041 144 T CA -0.223 61.850 62.100 -0.046 0.000 1.007 144 T CB 1.292 70.142 68.868 -0.031 0.000 1.220 144 T HN 0.348 nan 8.240 nan 0.000 0.552 145 S N -0.407 115.230 115.700 -0.105 0.000 2.419 145 S HA -0.152 4.316 4.470 -0.004 0.000 0.233 145 S C 1.740 176.273 174.600 -0.111 0.000 1.016 145 S CA 1.517 59.630 58.200 -0.144 0.000 0.974 145 S CB -0.757 62.351 63.200 -0.153 0.000 0.786 145 S HN 0.823 nan 8.310 nan 0.000 0.492 146 E N 1.935 122.091 120.200 -0.073 0.000 2.072 146 E HA -0.076 4.271 4.350 -0.004 0.000 0.191 146 E C 1.957 178.532 176.600 -0.042 0.000 0.985 146 E CA 1.997 58.367 56.400 -0.050 0.000 0.801 146 E CB -1.177 28.505 29.700 -0.030 0.000 0.750 146 E HN 0.583 nan 8.360 nan 0.000 0.452 147 T N 0.313 114.841 114.554 -0.042 0.000 2.635 147 T HA -0.195 4.153 4.350 -0.004 0.000 0.267 147 T C 1.927 176.599 174.700 -0.047 0.000 1.040 147 T CA 1.905 63.994 62.100 -0.019 0.000 1.156 147 T CB -0.635 68.231 68.868 -0.002 0.000 0.863 147 T HN 0.045 nan 8.240 nan 0.000 0.430 148 V N 1.393 121.193 119.914 -0.190 0.000 2.287 148 V HA -0.211 3.906 4.120 -0.004 0.000 0.248 148 V C 2.634 178.701 176.094 -0.046 0.000 1.053 148 V CA 2.029 64.179 62.300 -0.250 0.000 1.027 148 V CB -0.650 30.997 31.823 -0.294 0.000 0.646 148 V HN 0.283 nan 8.190 nan 0.000 0.447 149 R N 0.619 121.087 120.500 -0.054 0.000 2.096 149 R HA -0.184 4.153 4.340 -0.004 0.000 0.240 149 R C 2.267 178.568 176.300 0.003 0.000 1.139 149 R CA 1.920 58.003 56.100 -0.029 0.000 0.952 149 R CB -0.911 29.364 30.300 -0.043 0.000 0.854 149 R HN 0.477 nan 8.270 nan 0.000 0.436 150 A N -0.031 122.794 122.820 0.009 0.000 1.917 150 A HA -0.111 4.206 4.320 -0.004 0.000 0.219 150 A C 1.247 178.860 177.584 0.048 0.000 1.182 150 A CA 1.650 53.703 52.037 0.026 0.000 0.633 150 A CB -0.599 18.418 19.000 0.029 0.000 0.819 150 A HN 0.167 nan 8.150 nan 0.000 0.448 151 V N 1.223 121.187 119.914 0.082 0.000 1.983 151 V HA 0.028 4.145 4.120 -0.004 0.000 0.237 151 V C 1.297 177.444 176.094 0.088 0.000 1.601 151 V CA 0.328 62.695 62.300 0.112 0.000 1.566 151 V CB -1.245 30.707 31.823 0.214 0.000 1.557 151 V HN 0.500 nan 8.190 nan 0.000 0.500 152 L N 0.722 121.978 121.223 0.054 0.000 2.157 152 L HA 0.263 4.601 4.340 -0.004 0.000 0.201 152 L C 0.721 177.618 176.870 0.044 0.000 1.221 152 L CA 0.632 55.495 54.840 0.038 0.000 0.915 152 L CB 0.072 42.143 42.059 0.021 0.000 1.013 152 L HN 0.532 nan 8.230 nan 0.000 0.522 153 D N 0.000 120.420 120.400 0.033 0.000 6.856 153 D HA 0.000 4.638 4.640 -0.004 0.000 0.175 153 D CA 0.000 54.019 54.000 0.031 0.000 0.868 153 D CB 0.000 40.820 40.800 0.034 0.000 0.688 153 D HN 0.000 nan 8.370 nan 0.000 0.683