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 2j1r_1_B DATA FIRST_RESID 15 DATA SEQUENCE NLNIAYAKPT TQSSVDYNGD PNRAVDGNRN GNFNSGSVTH TRADNPSWWE DATA SEQUENCE VDLKKMDKVG LVKIYNRTDA ETQRLSNFDV ILYDNNRNEV AKKHVNNLSG DATA SEQUENCE ESVSLDFKEK GARYIKVKLL TSGVPLSLAE VEVFRES 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.711 175.510 0.336 0.000 1.280 15 N CA 0.000 53.134 53.050 0.140 0.000 0.885 15 N CB 0.000 38.561 38.487 0.123 0.000 1.341 16 L N 1.503 122.909 121.223 0.305 0.000 2.281 16 L HA 0.434 4.778 4.340 0.007 0.000 0.285 16 L C -0.385 176.566 176.870 0.136 0.000 1.074 16 L CA -0.225 54.738 54.840 0.204 0.000 0.817 16 L CB 0.311 42.440 42.059 0.117 0.000 1.168 16 L HN 0.684 nan 8.230 nan 0.000 0.434 17 N N 5.018 123.703 118.700 -0.024 0.000 2.415 17 N HA 0.073 4.817 4.740 0.007 0.000 0.250 17 N C 0.921 176.346 175.510 -0.142 0.000 1.127 17 N CA -0.121 52.698 53.050 -0.385 0.000 0.945 17 N CB 0.223 38.540 38.487 -0.283 0.000 1.196 17 N HN 0.715 nan 8.380 nan 0.000 0.499 18 I N 0.751 121.227 120.570 -0.157 0.000 3.111 18 I HA 0.145 4.319 4.170 0.007 0.000 0.272 18 I C 1.430 177.534 176.117 -0.022 0.000 1.268 18 I CA 0.388 61.661 61.300 -0.045 0.000 1.467 18 I CB -0.000 37.981 38.000 -0.032 0.000 1.087 18 I HN 0.341 nan 8.210 nan 0.000 0.467 19 A N 0.775 123.575 122.820 -0.033 0.000 2.067 19 A HA -0.059 4.265 4.320 0.007 0.000 0.217 19 A C 1.203 178.838 177.584 0.086 0.000 1.156 19 A CA 0.043 52.104 52.037 0.040 0.000 0.683 19 A CB -0.754 18.299 19.000 0.087 0.000 0.808 19 A HN 0.625 nan 8.150 nan 0.000 0.455 20 Y N 0.482 120.764 120.300 -0.031 0.000 2.721 20 Y HA 0.169 4.719 4.550 -0.000 0.000 0.329 20 Y C 1.130 177.032 175.900 0.004 0.000 1.211 20 Y CA 0.133 58.227 58.100 -0.010 0.000 1.512 20 Y CB 0.206 38.651 38.460 -0.025 0.000 1.249 20 Y HN 0.730 nan 8.280 nan 0.000 0.549 21 A N 3.246 125.723 122.820 -0.572 0.000 2.861 21 A HA -0.247 4.078 4.320 0.007 0.000 0.261 21 A C 0.492 177.940 177.584 -0.227 0.000 1.351 21 A CA 1.045 52.766 52.037 -0.526 0.000 0.904 21 A CB -1.878 16.630 19.000 -0.821 0.000 1.076 21 A HN 0.609 nan 8.150 nan 0.000 0.729 22 K N -0.397 119.931 120.400 -0.121 0.000 2.126 22 K HA 0.479 4.803 4.320 0.007 0.000 0.257 22 K C -2.560 174.004 176.600 -0.059 0.000 1.007 22 K CA -1.972 54.270 56.287 -0.074 0.000 0.928 22 K CB -0.036 32.437 32.500 -0.046 0.000 1.013 22 K HN 0.196 nan 8.250 nan 0.000 0.473 23 P HA 0.018 nan 4.420 nan 0.000 0.265 23 P C -0.495 176.759 177.300 -0.076 0.000 1.193 23 P CA 0.174 63.243 63.100 -0.051 0.000 0.765 23 P CB 0.382 32.059 31.700 -0.039 0.000 0.823 24 T N -1.103 113.399 114.554 -0.086 0.000 2.896 24 T HA 0.817 5.171 4.350 0.007 0.000 0.297 24 T C -0.528 174.079 174.700 -0.154 0.000 1.108 24 T CA -0.688 61.291 62.100 -0.202 0.000 1.004 24 T CB 1.742 70.510 68.868 -0.167 0.000 1.159 24 T HN 0.473 nan 8.240 nan 0.000 0.499 25 T N -0.925 113.491 114.554 -0.230 0.000 2.841 25 T HA 0.816 5.171 4.350 0.007 0.000 0.296 25 T C -1.208 173.400 174.700 -0.153 0.000 1.166 25 T CA -0.913 61.135 62.100 -0.088 0.000 1.007 25 T CB 2.159 71.070 68.868 0.071 0.000 1.253 25 T HN 1.155 nan 8.240 nan 0.000 0.511 26 Q N -0.340 119.309 119.800 -0.252 0.000 2.648 26 Q HA 0.573 4.918 4.340 0.007 0.000 0.300 26 Q C 0.628 175.937 176.000 -1.151 0.000 0.954 26 Q CA -0.592 54.835 55.803 -0.627 0.000 0.757 26 Q CB 1.008 29.660 28.738 -0.144 0.000 1.482 26 Q HN 0.659 nan 8.270 nan 0.000 0.437 27 S N -0.051 114.704 115.700 -1.575 0.000 2.399 27 S HA -0.005 4.469 4.470 0.007 0.000 0.231 27 S C 0.730 175.035 174.600 -0.492 0.000 1.022 27 S CA 0.982 58.378 58.200 -1.340 0.000 0.983 27 S CB -0.488 62.011 63.200 -1.169 0.000 0.803 27 S HN 0.960 nan 8.310 nan 0.000 0.480 28 S N -1.390 114.103 115.700 -0.344 0.000 2.656 28 S HA 0.625 5.100 4.470 0.007 0.000 0.265 28 S C -1.483 173.062 174.600 -0.092 0.000 1.132 28 S CA -0.855 57.249 58.200 -0.160 0.000 0.819 28 S CB 1.263 64.399 63.200 -0.106 0.000 1.119 28 S HN 0.358 nan 8.310 nan 0.000 0.476 29 V N 1.167 121.052 119.914 -0.047 0.000 2.656 29 V HA 0.811 4.936 4.120 0.007 0.000 0.307 29 V C -1.195 174.885 176.094 -0.022 0.000 1.051 29 V CA -0.364 61.937 62.300 0.001 0.000 0.893 29 V CB 1.775 33.603 31.823 0.008 0.000 0.999 29 V HN 0.997 nan 8.190 nan 0.000 0.426 30 D N 0.988 121.389 120.400 0.001 0.000 2.645 30 D HA 0.491 5.136 4.640 0.007 0.000 0.228 30 D C -0.442 175.820 176.300 -0.063 0.000 1.148 30 D CA -0.445 53.466 54.000 -0.149 0.000 0.860 30 D CB 1.464 42.138 40.800 -0.209 0.000 1.548 30 D HN 0.540 nan 8.370 nan 0.000 0.460 31 Y N 1.423 121.631 120.300 -0.154 0.000 3.721 31 Y HA -0.342 4.212 4.550 0.006 0.000 0.218 31 Y C 0.856 176.854 175.900 0.162 0.000 1.188 31 Y CA 0.668 58.743 58.100 -0.041 0.000 1.607 31 Y CB -1.794 36.531 38.460 -0.224 0.000 1.496 31 Y HN 0.480 nan 8.280 nan 0.000 0.626 32 N N -2.536 116.263 118.700 0.166 0.000 2.708 32 N HA -0.176 4.568 4.740 0.007 0.000 0.251 32 N C 0.683 176.295 175.510 0.170 0.000 1.123 32 N CA 1.272 54.403 53.050 0.135 0.000 0.739 32 N CB -1.235 37.313 38.487 0.102 0.000 1.113 32 N HN 0.784 nan 8.380 nan 0.000 0.561 33 G N 0.441 109.411 108.800 0.284 0.000 3.401 33 G HA2 0.114 4.079 3.960 0.007 0.000 0.251 33 G HA3 0.114 4.079 3.960 0.007 0.000 0.251 33 G C 0.068 175.084 174.900 0.194 0.000 0.960 33 G CA -0.331 44.956 45.100 0.312 0.000 1.900 33 G HN 0.164 nan 8.290 nan 0.000 0.645 34 D N 1.768 122.240 120.400 0.121 0.000 2.506 34 D HA -0.017 4.627 4.640 0.007 0.000 0.234 34 D C -1.004 175.386 176.300 0.149 0.000 1.143 34 D CA -0.891 53.170 54.000 0.102 0.000 0.871 34 D CB 1.737 42.575 40.800 0.063 0.000 1.190 34 D HN 0.162 nan 8.370 nan 0.000 0.459 35 P HA -0.163 nan 4.420 nan 0.000 0.222 35 P C 0.872 178.406 177.300 0.390 0.000 1.147 35 P CA 1.041 64.363 63.100 0.370 0.000 0.790 35 P CB -0.093 31.733 31.700 0.210 0.000 0.780 36 N N 0.298 119.115 118.700 0.194 0.000 2.443 36 N HA -0.137 4.608 4.740 0.007 0.000 0.184 36 N C 1.768 177.358 175.510 0.134 0.000 1.037 36 N CA 0.232 53.371 53.050 0.149 0.000 0.896 36 N CB -0.448 38.075 38.487 0.060 0.000 0.959 36 N HN 0.083 nan 8.380 nan 0.000 0.442 37 R N 0.297 120.866 120.500 0.114 0.000 2.152 37 R HA -0.013 4.331 4.340 0.007 0.000 0.232 37 R C 1.991 178.313 176.300 0.038 0.000 1.117 37 R CA 1.259 57.387 56.100 0.047 0.000 0.981 37 R CB -0.192 30.109 30.300 0.002 0.000 0.870 37 R HN 0.355 nan 8.270 nan 0.000 0.451 38 A N 0.743 123.611 122.820 0.079 0.000 2.238 38 A HA 0.018 4.342 4.320 0.007 0.000 0.208 38 A C 1.511 179.154 177.584 0.098 0.000 1.177 38 A CA 0.630 52.648 52.037 -0.031 0.000 0.804 38 A CB 0.260 19.014 19.000 -0.410 0.000 0.823 38 A HN 0.208 nan 8.150 nan 0.000 0.482 39 V N -2.561 117.462 119.914 0.181 0.000 2.991 39 V HA 0.221 4.345 4.120 0.007 0.000 0.355 39 V C 0.246 176.438 176.094 0.163 0.000 1.384 39 V CA 0.347 62.757 62.300 0.183 0.000 1.171 39 V CB 0.009 31.949 31.823 0.195 0.000 1.190 39 V HN 0.384 nan 8.190 nan 0.000 0.540 40 D N 0.519 121.005 120.400 0.143 0.000 2.328 40 D HA 0.251 4.895 4.640 0.007 0.000 0.221 40 D C 1.639 178.105 176.300 0.277 0.000 1.072 40 D CA 0.592 54.693 54.000 0.167 0.000 0.850 40 D CB 0.402 41.245 40.800 0.072 0.000 0.922 40 D HN 0.955 nan 8.370 nan 0.000 0.516 41 G N 0.395 109.341 108.800 0.243 0.000 2.179 41 G HA2 -0.306 3.658 3.960 0.007 0.000 0.260 41 G HA3 -0.306 3.658 3.960 0.007 0.000 0.260 41 G C 0.032 174.889 174.900 -0.070 0.000 0.977 41 G CA 0.111 45.222 45.100 0.017 0.000 0.641 41 G HN 0.601 nan 8.290 nan 0.000 0.533 42 N N -0.097 118.569 118.700 -0.058 0.000 2.446 42 N HA 0.489 5.233 4.740 0.007 0.000 0.265 42 N C 1.192 176.602 175.510 -0.167 0.000 0.975 42 N CA -0.842 52.149 53.050 -0.097 0.000 0.928 42 N CB 0.787 39.239 38.487 -0.060 0.000 1.160 42 N HN 0.271 nan 8.380 nan 0.000 0.495 43 R N 1.834 122.187 120.500 -0.246 0.000 2.307 43 R HA 0.083 4.427 4.340 0.007 0.000 0.199 43 R C 0.305 176.498 176.300 -0.178 0.000 1.000 43 R CA 0.008 55.876 56.100 -0.387 0.000 1.023 43 R CB -0.194 29.771 30.300 -0.560 0.000 0.908 43 R HN 0.593 nan 8.270 nan 0.000 0.473 44 N N 0.366 119.001 118.700 -0.107 0.000 2.365 44 N HA -0.084 4.660 4.740 0.007 0.000 0.265 44 N C 0.849 176.337 175.510 -0.038 0.000 1.288 44 N CA -0.217 52.800 53.050 -0.054 0.000 0.869 44 N CB 0.738 39.194 38.487 -0.052 0.000 1.071 44 N HN 0.210 nan 8.380 nan 0.000 0.480 45 G N 3.221 112.019 108.800 -0.002 0.000 3.042 45 G HA2 -0.130 3.834 3.960 0.007 0.000 0.212 45 G HA3 -0.130 3.834 3.960 0.007 0.000 0.212 45 G C 0.452 175.370 174.900 0.031 0.000 1.166 45 G CA -0.298 44.813 45.100 0.018 0.000 0.767 45 G HN 0.719 nan 8.290 nan 0.000 0.546 46 N N 0.144 118.855 118.700 0.019 0.000 2.442 46 N HA 0.069 4.813 4.740 0.007 0.000 0.265 46 N C 0.712 176.249 175.510 0.045 0.000 1.138 46 N CA -0.576 52.498 53.050 0.040 0.000 0.956 46 N CB 0.497 38.995 38.487 0.019 0.000 1.067 46 N HN 0.035 nan 8.380 nan 0.000 0.474 47 F N 4.991 124.926 119.950 -0.025 0.000 2.126 47 F HA -0.157 4.374 4.527 0.007 0.000 0.299 47 F C 1.821 177.617 175.800 -0.006 0.000 1.096 47 F CA 1.331 59.322 58.000 -0.016 0.000 1.255 47 F CB 0.026 39.013 39.000 -0.022 0.000 0.997 47 F HN 0.563 nan 8.300 nan 0.000 0.479 48 N N 0.161 118.897 118.700 0.061 0.000 2.443 48 N HA -0.156 4.588 4.740 0.007 0.000 0.184 48 N C 2.032 177.492 175.510 -0.083 0.000 1.037 48 N CA 1.192 54.240 53.050 -0.003 0.000 0.896 48 N CB -0.524 37.992 38.487 0.049 0.000 0.959 48 N HN 0.458 nan 8.380 nan 0.000 0.442 49 S N -1.072 114.566 115.700 -0.103 0.000 2.447 49 S HA 0.032 4.506 4.470 0.007 0.000 0.233 49 S C 1.594 176.108 174.600 -0.143 0.000 1.006 49 S CA 1.030 59.169 58.200 -0.100 0.000 0.957 49 S CB -0.249 62.903 63.200 -0.079 0.000 0.773 49 S HN 0.403 nan 8.310 nan 0.000 0.507 50 G N 0.453 109.099 108.800 -0.256 0.000 2.157 50 G HA2 -0.295 3.669 3.960 0.007 0.000 0.248 50 G HA3 -0.295 3.669 3.960 0.007 0.000 0.248 50 G C 0.797 175.568 174.900 -0.216 0.000 0.979 50 G CA 0.647 45.585 45.100 -0.269 0.000 0.650 50 G HN 0.893 nan 8.290 nan 0.000 0.529 51 S N -0.956 114.628 115.700 -0.192 0.000 2.575 51 S HA 0.505 4.979 4.470 0.007 0.000 0.215 51 S C 0.726 175.255 174.600 -0.118 0.000 0.966 51 S CA 0.833 58.960 58.200 -0.123 0.000 0.911 51 S CB 0.148 63.291 63.200 -0.096 0.000 0.780 51 S HN 0.766 nan 8.310 nan 0.000 0.514 52 V N 2.572 122.381 119.914 -0.174 0.000 2.540 52 V HA 0.434 4.558 4.120 0.007 0.000 0.302 52 V C 0.552 176.659 176.094 0.022 0.000 1.035 52 V CA -0.791 61.469 62.300 -0.065 0.000 0.873 52 V CB 1.416 33.268 31.823 0.050 0.000 0.992 52 V HN 0.479 nan 8.190 nan 0.000 0.428 53 T N 0.871 115.464 114.554 0.065 0.000 2.726 53 T HA 0.515 4.870 4.350 0.007 0.000 0.294 53 T C -0.411 174.476 174.700 0.312 0.000 1.013 53 T CA -0.114 62.081 62.100 0.158 0.000 0.996 53 T CB 0.800 69.711 68.868 0.071 0.000 1.016 53 T HN 0.910 nan 8.240 nan 0.000 0.529 54 H N -0.696 118.497 119.070 0.204 0.000 3.163 54 H HA 0.393 4.953 4.556 0.007 0.000 0.322 54 H C -0.408 174.979 175.328 0.099 0.000 1.047 54 H CA -0.651 55.493 56.048 0.160 0.000 1.418 54 H CB 1.315 31.218 29.762 0.235 0.000 2.016 54 H HN 1.119 nan 8.280 nan 0.000 0.454 55 T N 1.404 116.125 114.554 0.278 0.000 2.910 55 T HA 0.535 4.889 4.350 0.007 0.000 0.279 55 T C 0.652 175.467 174.700 0.192 0.000 0.989 55 T CA -1.096 61.089 62.100 0.141 0.000 0.968 55 T CB 1.586 70.451 68.868 -0.005 0.000 1.135 55 T HN 0.508 nan 8.240 nan 0.000 0.562 56 R N -0.274 120.259 120.500 0.055 0.000 2.783 56 R HA 0.535 4.879 4.340 0.007 0.000 0.276 56 R C 0.356 176.685 176.300 0.049 0.000 1.223 56 R CA -0.444 55.678 56.100 0.038 0.000 1.173 56 R CB 0.047 30.337 30.300 -0.017 0.000 1.157 56 R HN 0.804 nan 8.270 nan 0.000 0.600 57 A N 1.851 124.695 122.820 0.041 0.000 2.922 57 A HA 0.115 4.439 4.320 0.007 0.000 0.298 57 A C -0.692 176.910 177.584 0.030 0.000 1.588 57 A CA -0.326 51.735 52.037 0.040 0.000 1.288 57 A CB -0.434 18.591 19.000 0.042 0.000 1.130 57 A HN 0.473 nan 8.150 nan 0.000 0.557 58 D N 0.455 120.871 120.400 0.026 0.000 2.487 58 D HA 0.294 4.938 4.640 0.007 0.000 0.262 58 D C -0.292 176.043 176.300 0.058 0.000 1.130 58 D CA -0.284 53.731 54.000 0.024 0.000 1.038 58 D CB 0.858 41.650 40.800 -0.013 0.000 1.142 58 D HN 0.521 nan 8.370 nan 0.000 0.575 59 N N 0.693 119.440 118.700 0.078 0.000 2.844 59 N HA 0.286 5.030 4.740 0.007 0.000 0.268 59 N C -2.333 173.256 175.510 0.131 0.000 1.574 59 N CA -0.788 52.317 53.050 0.091 0.000 0.838 59 N CB 1.654 40.182 38.487 0.068 0.000 1.177 59 N HN 0.191 nan 8.380 nan 0.000 0.495 60 P HA 0.415 nan 4.420 nan 0.000 0.288 60 P C -0.497 176.920 177.300 0.194 0.000 1.297 60 P CA -0.511 62.691 63.100 0.169 0.000 0.864 60 P CB 1.167 32.980 31.700 0.188 0.000 1.237 61 S N 0.445 116.220 115.700 0.125 0.000 2.565 61 S HA 0.458 4.933 4.470 0.007 0.000 0.276 61 S C -0.262 174.447 174.600 0.181 0.000 1.326 61 S CA -0.353 57.876 58.200 0.049 0.000 1.045 61 S CB -0.104 63.106 63.200 0.016 0.000 0.918 61 S HN 0.552 nan 8.310 nan 0.000 0.505 62 W N 1.104 122.472 121.300 0.113 0.000 3.074 62 W HA 0.627 5.290 4.660 0.006 0.000 0.332 62 W C -2.220 174.432 176.519 0.221 0.000 1.253 62 W CA -1.298 56.138 57.345 0.151 0.000 1.180 62 W CB 0.726 30.258 29.460 0.119 0.000 1.445 62 W HN 0.741 nan 8.180 nan 0.000 0.573 63 W N 2.288 123.852 121.300 0.439 0.000 3.127 63 W HA 0.590 5.252 4.660 0.003 0.000 0.330 63 W C -1.768 175.011 176.519 0.433 0.000 1.187 63 W CA -0.578 56.956 57.345 0.316 0.000 1.198 63 W CB 2.206 31.737 29.460 0.118 0.000 1.408 63 W HN 0.565 nan 8.180 nan 0.000 0.529 64 E N 3.704 123.616 120.200 -0.480 0.000 2.343 64 E HA 0.503 4.857 4.350 0.007 0.000 0.278 64 E C -2.191 173.774 176.600 -1.058 0.000 0.910 64 E CA -0.839 55.258 56.400 -0.505 0.000 0.757 64 E CB 2.614 32.267 29.700 -0.078 0.000 1.218 64 E HN 0.353 nan 8.360 nan 0.000 0.435 65 V N 2.690 122.167 119.914 -0.728 0.000 2.581 65 V HA 0.443 4.567 4.120 0.007 0.000 0.303 65 V C -1.310 174.731 176.094 -0.088 0.000 1.041 65 V CA -0.396 61.667 62.300 -0.395 0.000 0.907 65 V CB 1.889 33.616 31.823 -0.159 0.000 0.994 65 V HN 0.754 nan 8.190 nan 0.000 0.442 66 D N 4.562 124.923 120.400 -0.065 0.000 2.414 66 D HA 0.315 4.959 4.640 0.007 0.000 0.232 66 D C 0.710 176.920 176.300 -0.150 0.000 1.070 66 D CA -0.224 53.723 54.000 -0.088 0.000 0.839 66 D CB 1.508 42.316 40.800 0.014 0.000 1.079 66 D HN 0.501 nan 8.370 nan 0.000 0.521 67 L N 3.354 124.452 121.223 -0.207 0.000 2.552 67 L HA 0.036 4.380 4.340 0.007 0.000 0.227 67 L C 1.424 178.204 176.870 -0.149 0.000 1.146 67 L CA 0.228 54.981 54.840 -0.146 0.000 0.858 67 L CB -0.338 41.642 42.059 -0.132 0.000 0.969 67 L HN 0.570 nan 8.230 nan 0.000 0.451 68 K N -0.582 119.695 120.400 -0.204 0.000 3.615 68 K HA -0.205 4.119 4.320 0.007 0.000 0.269 68 K C 0.104 176.616 176.600 -0.148 0.000 1.107 68 K CA 1.653 57.847 56.287 -0.155 0.000 1.059 68 K CB -1.054 31.391 32.500 -0.092 0.000 1.317 68 K HN 0.495 nan 8.250 nan 0.000 0.494 69 K N -0.553 119.752 120.400 -0.158 0.000 2.548 69 K HA 0.483 4.807 4.320 0.007 0.000 0.282 69 K C -0.629 175.892 176.600 -0.132 0.000 1.006 69 K CA -1.185 55.028 56.287 -0.123 0.000 0.892 69 K CB 0.967 33.423 32.500 -0.074 0.000 1.499 69 K HN -0.209 nan 8.250 nan 0.000 0.433 70 M N 2.074 121.618 119.600 -0.093 0.000 2.238 70 M HA 0.162 4.647 4.480 0.007 0.000 0.350 70 M C -0.488 175.780 176.300 -0.052 0.000 1.321 70 M CA 0.689 55.946 55.300 -0.071 0.000 1.097 70 M CB -0.121 32.455 32.600 -0.039 0.000 1.713 70 M HN 0.710 nan 8.290 nan 0.000 0.455 71 D N 2.167 122.538 120.400 -0.048 0.000 2.732 71 D HA 0.458 5.102 4.640 0.007 0.000 0.292 71 D C -0.977 175.317 176.300 -0.010 0.000 1.135 71 D CA -0.467 53.517 54.000 -0.026 0.000 1.071 71 D CB 1.839 42.620 40.800 -0.032 0.000 1.457 71 D HN 0.228 nan 8.370 nan 0.000 0.547 72 K N 0.542 120.949 120.400 0.011 0.000 2.206 72 K HA 0.482 4.806 4.320 0.007 0.000 0.264 72 K C -0.828 175.801 176.600 0.048 0.000 0.967 72 K CA -0.714 55.591 56.287 0.030 0.000 0.844 72 K CB 1.927 34.452 32.500 0.041 0.000 1.099 72 K HN 0.150 nan 8.250 nan 0.000 0.441 73 V N 2.372 122.322 119.914 0.060 0.000 2.384 73 V HA 0.412 4.536 4.120 0.007 0.000 0.287 73 V C 0.820 177.021 176.094 0.178 0.000 1.020 73 V CA -0.449 61.906 62.300 0.092 0.000 0.850 73 V CB 1.361 33.192 31.823 0.014 0.000 0.987 73 V HN 0.992 nan 8.190 nan 0.000 0.436 74 G N 3.715 112.638 108.800 0.205 0.000 2.968 74 G HA2 0.358 4.322 3.960 0.007 0.000 0.206 74 G HA3 0.358 4.322 3.960 0.007 0.000 0.206 74 G C -0.236 174.827 174.900 0.272 0.000 2.051 74 G CA -0.395 44.835 45.100 0.215 0.000 0.773 74 G HN 0.439 nan 8.290 nan 0.000 0.741 75 L N 1.180 122.567 121.223 0.274 0.000 2.410 75 L HA 0.482 4.826 4.340 0.007 0.000 0.273 75 L C -0.319 176.802 176.870 0.418 0.000 1.152 75 L CA -0.051 54.965 54.840 0.293 0.000 0.855 75 L CB 1.384 43.569 42.059 0.210 0.000 1.129 75 L HN 0.030 nan 8.230 nan 0.000 0.463 76 V N 5.438 125.565 119.914 0.354 0.000 2.448 76 V HA 0.458 4.582 4.120 0.007 0.000 0.295 76 V C -0.272 175.982 176.094 0.267 0.000 1.025 76 V CA -0.938 61.565 62.300 0.339 0.000 0.859 76 V CB 1.626 33.687 31.823 0.397 0.000 0.988 76 V HN 0.637 nan 8.190 nan 0.000 0.431 77 K N 5.765 126.327 120.400 0.270 0.000 2.358 77 K HA 0.684 5.008 4.320 0.007 0.000 0.260 77 K C -1.198 175.459 176.600 0.094 0.000 0.956 77 K CA -0.478 55.891 56.287 0.137 0.000 0.834 77 K CB 2.378 35.005 32.500 0.211 0.000 1.102 77 K HN 0.525 nan 8.250 nan 0.000 0.431 78 I N 3.683 124.221 120.570 -0.053 0.000 2.362 78 I HA 0.273 4.447 4.170 0.007 0.000 0.289 78 I C -0.940 175.082 176.117 -0.158 0.000 0.994 78 I CA -0.899 60.390 61.300 -0.019 0.000 1.158 78 I CB 0.759 38.785 38.000 0.044 0.000 1.315 78 I HN 0.475 nan 8.210 nan 0.000 0.451 79 Y N 4.683 124.950 120.300 -0.056 0.000 2.331 79 Y HA 0.317 4.870 4.550 0.004 0.000 0.338 79 Y C 0.465 176.311 175.900 -0.090 0.000 0.992 79 Y CA -0.622 57.448 58.100 -0.049 0.000 1.121 79 Y CB 1.133 39.571 38.460 -0.037 0.000 1.184 79 Y HN 0.511 nan 8.280 nan 0.000 0.469 80 N N 2.485 121.214 118.700 0.048 0.000 2.483 80 N HA 0.160 4.904 4.740 0.007 0.000 0.269 80 N C -0.283 175.230 175.510 0.005 0.000 1.209 80 N CA -0.590 52.450 53.050 -0.017 0.000 0.969 80 N CB 0.718 39.190 38.487 -0.025 0.000 1.173 80 N HN 0.678 nan 8.380 nan 0.000 0.475 81 R N -0.317 120.166 120.500 -0.027 0.000 2.697 81 R HA -0.027 4.318 4.340 0.007 0.000 0.265 81 R C 0.602 176.904 176.300 0.003 0.000 1.009 81 R CA 1.048 57.146 56.100 -0.004 0.000 1.099 81 R CB 0.232 30.515 30.300 -0.028 0.000 0.965 81 R HN 0.835 nan 8.270 nan 0.000 0.428 82 T N -1.941 112.625 114.554 0.020 0.000 2.969 82 T HA -0.017 4.337 4.350 0.007 0.000 0.258 82 T C 0.982 175.691 174.700 0.014 0.000 0.962 82 T CA 0.143 62.253 62.100 0.017 0.000 0.903 82 T CB 0.125 69.008 68.868 0.026 0.000 1.177 82 T HN 0.760 nan 8.240 nan 0.000 0.511 83 D N 2.248 122.660 120.400 0.021 0.000 2.289 83 D HA 0.344 4.989 4.640 0.007 0.000 0.207 83 D C 0.757 177.056 176.300 -0.002 0.000 0.966 83 D CA 0.498 54.508 54.000 0.017 0.000 0.868 83 D CB 0.221 41.044 40.800 0.038 0.000 0.943 83 D HN 0.665 nan 8.370 nan 0.000 0.514 84 A N -0.376 122.434 122.820 -0.017 0.000 2.549 84 A HA 0.335 4.659 4.320 0.007 0.000 0.291 84 A C -0.699 176.849 177.584 -0.060 0.000 1.034 84 A CA -0.419 51.595 52.037 -0.039 0.000 0.655 84 A CB 0.636 19.603 19.000 -0.054 0.000 1.299 84 A HN -0.050 nan 8.150 nan 0.000 0.427 85 E N -0.080 120.084 120.200 -0.060 0.000 2.440 85 E HA -0.248 4.106 4.350 0.007 0.000 0.246 85 E C 1.146 177.707 176.600 -0.064 0.000 1.165 85 E CA 1.446 57.805 56.400 -0.068 0.000 0.726 85 E CB -2.382 27.257 29.700 -0.102 0.000 1.271 85 E HN 1.341 nan 8.360 nan 0.000 0.397 86 T N -2.129 112.399 114.554 -0.043 0.000 2.962 86 T HA -0.221 4.134 4.350 0.007 0.000 0.270 86 T C 1.719 176.403 174.700 -0.025 0.000 1.088 86 T CA 1.306 63.385 62.100 -0.035 0.000 1.127 86 T CB -0.013 68.845 68.868 -0.017 0.000 0.883 86 T HN 0.289 nan 8.240 nan 0.000 0.493 87 Q N 1.923 121.713 119.800 -0.017 0.000 2.364 87 Q HA -0.088 4.256 4.340 0.007 0.000 0.209 87 Q C 2.072 178.071 176.000 -0.001 0.000 0.977 87 Q CA 1.019 56.822 55.803 0.000 0.000 0.885 87 Q CB -0.649 28.091 28.738 0.004 0.000 0.941 87 Q HN 0.570 nan 8.270 nan 0.000 0.464 88 R N 0.081 120.563 120.500 -0.030 0.000 2.127 88 R HA -0.040 4.304 4.340 0.007 0.000 0.238 88 R C 0.742 177.019 176.300 -0.038 0.000 1.134 88 R CA 0.828 56.905 56.100 -0.039 0.000 0.975 88 R CB -0.309 29.940 30.300 -0.085 0.000 0.865 88 R HN 0.171 nan 8.270 nan 0.000 0.447 89 L N 1.754 122.940 121.223 -0.062 0.000 2.399 89 L HA 0.109 4.454 4.340 0.007 0.000 0.257 89 L C -0.652 176.283 176.870 0.108 0.000 1.236 89 L CA 0.251 55.022 54.840 -0.115 0.000 1.144 89 L CB 0.074 42.000 42.059 -0.222 0.000 1.379 89 L HN 0.055 nan 8.230 nan 0.000 0.414 90 S N 1.228 117.066 115.700 0.231 0.000 2.596 90 S HA 0.452 4.926 4.470 0.007 0.000 0.270 90 S C -0.147 174.637 174.600 0.307 0.000 1.155 90 S CA -0.869 57.512 58.200 0.302 0.000 0.827 90 S CB 1.109 64.394 63.200 0.140 0.000 1.130 90 S HN 0.407 nan 8.310 nan 0.000 0.467 91 N N 0.165 118.947 118.700 0.137 0.000 2.667 91 N HA -0.165 4.579 4.740 0.007 0.000 0.263 91 N C -0.698 174.881 175.510 0.115 0.000 1.038 91 N CA 1.228 54.337 53.050 0.098 0.000 0.749 91 N CB -1.820 36.774 38.487 0.178 0.000 0.892 91 N HN 0.904 nan 8.380 nan 0.000 0.546 92 F N -1.393 118.394 119.950 -0.272 0.000 2.603 92 F HA 0.779 5.309 4.527 0.005 0.000 0.317 92 F C -0.290 175.387 175.800 -0.206 0.000 1.066 92 F CA -1.339 56.579 58.000 -0.137 0.000 0.941 92 F CB 1.293 40.267 39.000 -0.042 0.000 1.291 92 F HN -0.163 nan 8.300 nan 0.000 0.472 93 D N 1.279 121.792 120.400 0.189 0.000 2.228 93 D HA 0.582 5.227 4.640 0.007 0.000 0.247 93 D C -0.984 175.494 176.300 0.298 0.000 0.995 93 D CA -0.326 53.764 54.000 0.150 0.000 0.903 93 D CB 2.533 43.445 40.800 0.187 0.000 1.205 93 D HN 0.462 nan 8.370 nan 0.000 0.459 94 V N 2.680 122.744 119.914 0.250 0.000 2.407 94 V HA 0.469 4.593 4.120 0.007 0.000 0.291 94 V C -0.072 176.149 176.094 0.212 0.000 1.018 94 V CA -0.614 61.873 62.300 0.311 0.000 0.842 94 V CB 1.159 33.228 31.823 0.411 0.000 0.996 94 V HN 0.355 nan 8.190 nan 0.000 0.426 95 I N 5.580 126.193 120.570 0.072 0.000 2.545 95 I HA 0.506 4.680 4.170 0.007 0.000 0.292 95 I C -1.136 174.795 176.117 -0.310 0.000 1.040 95 I CA -0.797 60.415 61.300 -0.146 0.000 1.068 95 I CB 2.173 40.059 38.000 -0.190 0.000 1.251 95 I HN 0.310 nan 8.210 nan 0.000 0.424 96 L N 6.490 127.439 121.223 -0.456 0.000 2.307 96 L HA 0.504 4.848 4.340 0.007 0.000 0.284 96 L C -0.985 175.627 176.870 -0.431 0.000 1.023 96 L CA -0.265 54.350 54.840 -0.375 0.000 0.810 96 L CB 0.893 42.712 42.059 -0.400 0.000 1.231 96 L HN 0.316 nan 8.230 nan 0.000 0.423 97 Y N 0.677 120.992 120.300 0.024 0.000 2.485 97 Y HA 0.458 5.010 4.550 0.003 0.000 0.345 97 Y C 0.165 176.143 175.900 0.130 0.000 0.998 97 Y CA -1.249 56.895 58.100 0.074 0.000 1.059 97 Y CB 1.505 40.004 38.460 0.064 0.000 1.234 97 Y HN 0.681 nan 8.280 nan 0.000 0.461 98 D N -0.597 119.955 120.400 0.253 0.000 2.478 98 D HA 0.060 4.704 4.640 0.007 0.000 0.274 98 D C 0.497 176.928 176.300 0.218 0.000 1.234 98 D CA -0.343 53.752 54.000 0.158 0.000 1.069 98 D CB 0.318 41.170 40.800 0.088 0.000 1.113 98 D HN 0.466 nan 8.370 nan 0.000 0.571 99 N N -1.373 117.397 118.700 0.116 0.000 2.381 99 N HA -0.086 4.658 4.740 0.007 0.000 0.182 99 N C 0.245 175.844 175.510 0.147 0.000 1.025 99 N CA 0.799 53.920 53.050 0.118 0.000 0.888 99 N CB -0.231 38.278 38.487 0.036 0.000 0.965 99 N HN 0.418 nan 8.380 nan 0.000 0.438 100 N N -0.270 118.495 118.700 0.108 0.000 2.238 100 N HA 0.247 4.991 4.740 0.007 0.000 0.222 100 N C -0.587 174.942 175.510 0.032 0.000 1.133 100 N CA -0.153 52.932 53.050 0.058 0.000 0.854 100 N CB 0.433 38.942 38.487 0.037 0.000 1.041 100 N HN 0.020 nan 8.380 nan 0.000 0.510 101 R N 0.322 120.862 120.500 0.067 0.000 3.770 101 R HA -0.136 4.208 4.340 0.007 0.000 0.305 101 R C -1.057 175.312 176.300 0.115 0.000 1.184 101 R CA 0.253 56.338 56.100 -0.026 0.000 0.823 101 R CB -1.858 28.258 30.300 -0.307 0.000 1.285 101 R HN 0.372 nan 8.270 nan 0.000 0.499 102 N N 1.882 120.675 118.700 0.155 0.000 2.497 102 N HA 0.005 4.749 4.740 0.007 0.000 0.271 102 N C 0.149 175.786 175.510 0.212 0.000 1.142 102 N CA 0.071 53.212 53.050 0.151 0.000 0.965 102 N CB 0.842 39.377 38.487 0.081 0.000 1.077 102 N HN 0.244 nan 8.380 nan 0.000 0.462 103 E N 1.469 121.762 120.200 0.155 0.000 2.366 103 E HA 0.048 4.402 4.350 0.007 0.000 0.266 103 E C 0.778 177.330 176.600 -0.081 0.000 1.015 103 E CA -0.298 56.036 56.400 -0.109 0.000 0.906 103 E CB 0.565 30.198 29.700 -0.113 0.000 0.979 103 E HN 0.476 nan 8.360 nan 0.000 0.443 104 V N 1.416 121.252 119.914 -0.130 0.000 3.635 104 V HA 0.597 4.721 4.120 0.007 0.000 0.266 104 V C 0.287 176.357 176.094 -0.039 0.000 1.316 104 V CA 0.470 62.737 62.300 -0.055 0.000 1.060 104 V CB 0.140 31.948 31.823 -0.026 0.000 0.820 104 V HN 0.581 nan 8.190 nan 0.000 0.447 105 A N 0.093 122.864 122.820 -0.080 0.000 2.594 105 A HA 0.775 5.099 4.320 0.007 0.000 0.296 105 A C -1.056 176.552 177.584 0.039 0.000 1.056 105 A CA -0.554 51.505 52.037 0.037 0.000 0.693 105 A CB 1.778 20.875 19.000 0.162 0.000 1.278 105 A HN 0.325 nan 8.150 nan 0.000 0.408 106 K N 1.159 121.660 120.400 0.168 0.000 2.550 106 K HA 0.567 4.891 4.320 0.007 0.000 0.252 106 K C -1.580 175.143 176.600 0.205 0.000 0.943 106 K CA -0.446 55.940 56.287 0.165 0.000 0.806 106 K CB 1.571 34.108 32.500 0.061 0.000 1.289 106 K HN 0.685 nan 8.250 nan 0.000 0.435 107 K N 2.043 122.584 120.400 0.235 0.000 2.375 107 K HA 0.274 4.598 4.320 0.007 0.000 0.249 107 K C -1.404 175.233 176.600 0.061 0.000 0.942 107 K CA -1.036 55.304 56.287 0.088 0.000 0.806 107 K CB 1.858 34.322 32.500 -0.061 0.000 1.227 107 K HN 0.539 nan 8.250 nan 0.000 0.430 108 H N 0.482 119.498 119.070 -0.090 0.000 2.472 108 H HA 0.484 5.044 4.556 0.007 0.000 0.338 108 H C -1.351 173.805 175.328 -0.286 0.000 1.133 108 H CA -0.689 55.260 56.048 -0.166 0.000 1.216 108 H CB 1.179 30.878 29.762 -0.105 0.000 1.497 108 H HN 0.172 nan 8.280 nan 0.000 0.500 109 V N 5.750 125.039 119.914 -1.041 0.000 2.487 109 V HA 0.130 4.254 4.120 0.007 0.000 0.298 109 V C 0.404 176.041 176.094 -0.762 0.000 1.028 109 V CA -0.828 60.961 62.300 -0.853 0.000 0.860 109 V CB 1.571 32.640 31.823 -1.256 0.000 0.991 109 V HN 0.900 nan 8.190 nan 0.000 0.427 110 N N 3.281 121.854 118.700 -0.211 0.000 2.124 110 N HA 0.019 4.763 4.740 0.007 0.000 0.188 110 N C 0.364 175.861 175.510 -0.022 0.000 1.045 110 N CA 1.099 54.136 53.050 -0.023 0.000 0.846 110 N CB 0.138 38.663 38.487 0.062 0.000 1.020 110 N HN 0.884 nan 8.380 nan 0.000 0.432 111 N N -0.253 118.440 118.700 -0.012 0.000 2.494 111 N HA 0.222 4.966 4.740 0.007 0.000 0.270 111 N C -1.588 173.945 175.510 0.038 0.000 1.285 111 N CA -0.530 52.545 53.050 0.043 0.000 0.812 111 N CB 1.594 40.104 38.487 0.039 0.000 1.557 111 N HN -0.154 nan 8.380 nan 0.000 0.487 112 L N 1.217 122.480 121.223 0.067 0.000 2.312 112 L HA 0.312 4.657 4.340 0.007 0.000 0.281 112 L C 1.751 178.633 176.870 0.020 0.000 1.070 112 L CA 0.028 54.895 54.840 0.045 0.000 0.805 112 L CB 1.481 43.573 42.059 0.055 0.000 1.174 112 L HN 0.903 nan 8.230 nan 0.000 0.434 113 S N 0.155 115.859 115.700 0.005 0.000 2.468 113 S HA 0.234 4.708 4.470 0.007 0.000 0.226 113 S C 0.910 175.510 174.600 -0.001 0.000 1.051 113 S CA 0.240 58.441 58.200 0.001 0.000 0.943 113 S CB -0.152 63.046 63.200 -0.004 0.000 0.810 113 S HN 0.641 nan 8.310 nan 0.000 0.509 114 G N 0.800 109.596 108.800 -0.007 0.000 2.773 114 G HA2 0.448 4.412 3.960 0.007 0.000 0.186 114 G HA3 0.448 4.412 3.960 0.007 0.000 0.186 114 G C 0.085 174.982 174.900 -0.005 0.000 1.411 114 G CA -0.451 44.645 45.100 -0.007 0.000 1.054 114 G HN 0.355 nan 8.290 nan 0.000 0.579 115 E N -0.762 119.436 120.200 -0.003 0.000 2.479 115 E HA 0.180 4.534 4.350 0.007 0.000 0.193 115 E C 0.379 176.967 176.600 -0.020 0.000 1.049 115 E CA 0.297 56.703 56.400 0.011 0.000 0.870 115 E CB 0.385 30.112 29.700 0.045 0.000 0.944 115 E HN 0.348 nan 8.360 nan 0.000 0.492 116 S N -1.028 114.619 115.700 -0.089 0.000 2.625 116 S HA 0.558 5.032 4.470 0.007 0.000 0.271 116 S C -1.127 173.384 174.600 -0.148 0.000 1.161 116 S CA -0.947 57.122 58.200 -0.219 0.000 0.820 116 S CB 2.358 65.192 63.200 -0.610 0.000 1.137 116 S HN -0.055 nan 8.310 nan 0.000 0.470 117 V N 1.416 121.249 119.914 -0.135 0.000 2.789 117 V HA 0.868 4.992 4.120 0.007 0.000 0.311 117 V C -0.595 175.463 176.094 -0.061 0.000 1.073 117 V CA 0.112 62.376 62.300 -0.060 0.000 0.921 117 V CB 2.033 33.872 31.823 0.028 0.000 1.009 117 V HN 1.491 nan 8.190 nan 0.000 0.426 118 S N 7.298 122.970 115.700 -0.047 0.000 2.472 118 S HA 0.855 5.329 4.470 0.007 0.000 0.303 118 S C -1.144 173.448 174.600 -0.013 0.000 1.099 118 S CA -0.643 57.548 58.200 -0.014 0.000 1.077 118 S CB 1.354 64.538 63.200 -0.025 0.000 1.031 118 S HN 0.745 nan 8.310 nan 0.000 0.487 119 L N 2.429 123.662 121.223 0.017 0.000 2.401 119 L HA 0.604 4.948 4.340 0.007 0.000 0.266 119 L C -1.158 175.664 176.870 -0.080 0.000 0.991 119 L CA -0.838 53.954 54.840 -0.081 0.000 0.818 119 L CB 2.213 44.214 42.059 -0.097 0.000 1.321 119 L HN 0.649 nan 8.230 nan 0.000 0.413 120 D N 1.214 121.486 120.400 -0.213 0.000 2.471 120 D HA 0.307 4.951 4.640 0.007 0.000 0.245 120 D C -0.217 175.955 176.300 -0.214 0.000 1.116 120 D CA -0.310 53.628 54.000 -0.102 0.000 0.853 120 D CB 1.232 41.998 40.800 -0.057 0.000 1.123 120 D HN 0.271 nan 8.370 nan 0.000 0.540 121 F N 2.493 122.472 119.950 0.048 0.000 2.732 121 F HA 0.156 4.688 4.527 0.008 0.000 0.303 121 F C 1.243 177.062 175.800 0.032 0.000 1.110 121 F CA -0.274 57.748 58.000 0.037 0.000 1.355 121 F CB 0.203 39.228 39.000 0.043 0.000 1.081 121 F HN 0.217 nan 8.300 nan 0.000 0.565 122 K N 1.096 121.585 120.400 0.149 0.000 3.096 122 K HA -0.285 4.039 4.320 0.007 0.000 0.266 122 K C 0.119 176.779 176.600 0.100 0.000 1.043 122 K CA 1.002 57.345 56.287 0.092 0.000 0.758 122 K CB -2.196 30.336 32.500 0.053 0.000 1.260 122 K HN 0.682 nan 8.250 nan 0.000 0.481 123 E N -1.572 118.699 120.200 0.119 0.000 3.070 123 E HA -0.191 4.163 4.350 0.007 0.000 0.285 123 E C -0.189 176.458 176.600 0.079 0.000 0.972 123 E CA 0.690 57.145 56.400 0.092 0.000 0.915 123 E CB -0.385 29.355 29.700 0.067 0.000 1.466 123 E HN 0.269 nan 8.360 nan 0.000 0.432 124 K N 1.030 121.490 120.400 0.100 0.000 2.484 124 K HA 0.107 4.431 4.320 0.007 0.000 0.280 124 K C 0.713 177.331 176.600 0.031 0.000 1.013 124 K CA 0.782 57.110 56.287 0.069 0.000 1.029 124 K CB 0.661 33.215 32.500 0.090 0.000 0.902 124 K HN 0.241 nan 8.250 nan 0.000 0.481 125 G N 1.211 110.022 108.800 0.018 0.000 2.361 125 G HA2 0.446 4.410 3.960 0.007 0.000 0.260 125 G HA3 0.446 4.410 3.960 0.007 0.000 0.260 125 G C -0.672 174.221 174.900 -0.012 0.000 1.261 125 G CA -0.170 44.932 45.100 0.003 0.000 0.897 125 G HN 0.622 nan 8.290 nan 0.000 0.499 126 A N 2.497 125.300 122.820 -0.029 0.000 2.605 126 A HA 0.718 5.043 4.320 0.007 0.000 0.294 126 A C 0.541 178.079 177.584 -0.076 0.000 1.062 126 A CA -0.613 51.401 52.037 -0.037 0.000 0.682 126 A CB 1.340 20.300 19.000 -0.068 0.000 1.278 126 A HN 0.750 nan 8.150 nan 0.000 0.410 127 R N -0.508 119.923 120.500 -0.115 0.000 2.221 127 R HA 0.288 4.632 4.340 0.007 0.000 0.195 127 R C -0.838 175.200 176.300 -0.436 0.000 0.956 127 R CA 0.707 56.606 56.100 -0.336 0.000 1.064 127 R CB 0.196 30.169 30.300 -0.544 0.000 1.049 127 R HN 0.692 nan 8.270 nan 0.000 0.534 128 Y N 0.050 120.356 120.300 0.010 0.000 2.446 128 Y HA 0.499 5.064 4.550 0.025 0.000 0.345 128 Y C -0.483 175.435 175.900 0.029 0.000 0.984 128 Y CA -1.050 57.059 58.100 0.016 0.000 1.058 128 Y CB 1.806 40.289 38.460 0.038 0.000 1.220 128 Y HN -0.132 nan 8.280 nan 0.000 0.455 129 I N 3.151 123.824 120.570 0.170 0.000 2.410 129 I HA 0.356 4.530 4.170 0.007 0.000 0.286 129 I C -0.672 175.571 176.117 0.210 0.000 1.009 129 I CA -0.726 60.652 61.300 0.130 0.000 1.111 129 I CB 1.692 39.752 38.000 0.100 0.000 1.262 129 I HN 0.480 nan 8.210 nan 0.000 0.443 130 K N 5.928 126.472 120.400 0.241 0.000 2.221 130 K HA 0.695 5.019 4.320 0.007 0.000 0.258 130 K C -1.461 175.359 176.600 0.367 0.000 0.944 130 K CA -0.576 55.893 56.287 0.303 0.000 0.823 130 K CB 1.945 34.609 32.500 0.274 0.000 1.113 130 K HN 0.364 nan 8.250 nan 0.000 0.431 131 V N 4.522 124.730 119.914 0.489 0.000 2.370 131 V HA 0.340 4.464 4.120 0.007 0.000 0.283 131 V C -0.535 175.798 176.094 0.398 0.000 1.023 131 V CA -0.652 61.897 62.300 0.414 0.000 0.857 131 V CB 1.204 33.214 31.823 0.312 0.000 0.985 131 V HN 0.729 nan 8.190 nan 0.000 0.443 132 K N 5.505 126.123 120.400 0.364 0.000 2.502 132 K HA 0.580 4.904 4.320 0.007 0.000 0.254 132 K C -0.988 175.797 176.600 0.308 0.000 0.947 132 K CA -0.649 55.844 56.287 0.345 0.000 0.834 132 K CB 1.304 33.976 32.500 0.285 0.000 1.112 132 K HN 0.608 nan 8.250 nan 0.000 0.427 133 L N 5.792 127.165 121.223 0.251 0.000 2.426 133 L HA 0.136 4.480 4.340 0.007 0.000 0.271 133 L C 1.102 178.098 176.870 0.209 0.000 1.169 133 L CA -0.231 54.740 54.840 0.218 0.000 0.836 133 L CB 0.657 42.798 42.059 0.137 0.000 1.112 133 L HN 0.723 nan 8.230 nan 0.000 0.465 134 L N 1.102 122.448 121.223 0.205 0.000 2.477 134 L HA 0.089 4.434 4.340 0.007 0.000 0.220 134 L C 0.624 177.576 176.870 0.137 0.000 1.106 134 L CA 0.348 55.294 54.840 0.177 0.000 0.851 134 L CB 0.002 42.185 42.059 0.206 0.000 0.994 134 L HN 0.629 nan 8.230 nan 0.000 0.462 135 T N 0.600 115.230 114.554 0.128 0.000 2.729 135 T HA 0.219 4.574 4.350 0.007 0.000 0.296 135 T C 0.502 175.256 174.700 0.089 0.000 0.928 135 T CA -0.055 62.103 62.100 0.097 0.000 1.045 135 T CB 1.312 70.232 68.868 0.086 0.000 0.902 135 T HN -0.004 nan 8.240 nan 0.000 0.500 136 S N 1.905 117.653 115.700 0.080 0.000 2.600 136 S HA 0.495 4.969 4.470 0.007 0.000 0.265 136 S C 1.534 176.169 174.600 0.059 0.000 1.325 136 S CA 0.285 58.529 58.200 0.075 0.000 1.002 136 S CB 0.610 63.852 63.200 0.070 0.000 0.921 136 S HN 1.158 nan 8.310 nan 0.000 0.554 137 G N -0.127 108.705 108.800 0.053 0.000 2.143 137 G HA2 -0.201 3.763 3.960 0.007 0.000 0.248 137 G HA3 -0.201 3.763 3.960 0.007 0.000 0.248 137 G C -0.209 174.715 174.900 0.040 0.000 0.991 137 G CA 0.099 45.225 45.100 0.043 0.000 0.689 137 G HN 0.705 nan 8.290 nan 0.000 0.522 138 V N 0.848 120.787 119.914 0.042 0.000 2.444 138 V HA 0.493 4.617 4.120 0.007 0.000 0.294 138 V C -2.033 174.074 176.094 0.022 0.000 1.022 138 V CA -1.897 60.420 62.300 0.030 0.000 0.850 138 V CB 2.268 34.108 31.823 0.029 0.000 0.992 138 V HN 0.074 nan 8.190 nan 0.000 0.426 139 P HA 0.146 nan 4.420 nan 0.000 0.268 139 P C -0.751 176.503 177.300 -0.077 0.000 1.205 139 P CA -0.252 62.852 63.100 0.007 0.000 0.771 139 P CB 0.558 32.293 31.700 0.059 0.000 0.858 140 L N 3.454 124.637 121.223 -0.066 0.000 2.264 140 L HA 0.422 4.766 4.340 0.007 0.000 0.289 140 L C -0.490 176.289 176.870 -0.153 0.000 1.044 140 L CA 0.455 55.233 54.840 -0.102 0.000 0.807 140 L CB 0.336 42.373 42.059 -0.037 0.000 1.192 140 L HN 0.185 nan 8.230 nan 0.000 0.425 141 S N 6.224 121.792 115.700 -0.219 0.000 2.605 141 S HA 0.699 5.174 4.470 0.007 0.000 0.308 141 S C -0.766 173.723 174.600 -0.185 0.000 1.113 141 S CA -0.492 57.591 58.200 -0.195 0.000 1.049 141 S CB 1.069 64.103 63.200 -0.275 0.000 1.001 141 S HN 0.531 nan 8.310 nan 0.000 0.480 142 L N 2.475 123.579 121.223 -0.199 0.000 2.356 142 L HA 0.538 4.883 4.340 0.007 0.000 0.277 142 L C 1.070 177.837 176.870 -0.171 0.000 0.996 142 L CA -0.714 53.969 54.840 -0.261 0.000 0.822 142 L CB 1.702 43.449 42.059 -0.520 0.000 1.256 142 L HN 0.795 nan 8.230 nan 0.000 0.413 143 A N 2.559 125.325 122.820 -0.091 0.000 1.929 143 A HA 0.024 4.348 4.320 0.007 0.000 0.216 143 A C 0.591 178.118 177.584 -0.095 0.000 1.176 143 A CA 1.373 53.375 52.037 -0.058 0.000 0.628 143 A CB 0.058 19.058 19.000 0.000 0.000 0.816 143 A HN 0.728 nan 8.150 nan 0.000 0.444 144 E N -2.825 117.329 120.200 -0.076 0.000 2.401 144 E HA 0.502 4.856 4.350 0.007 0.000 0.283 144 E C -2.009 174.599 176.600 0.012 0.000 1.053 144 E CA -0.326 56.023 56.400 -0.085 0.000 0.842 144 E CB 1.731 31.294 29.700 -0.227 0.000 1.222 144 E HN 0.035 nan 8.360 nan 0.000 0.429 145 V N 3.201 123.097 119.914 -0.030 0.000 2.443 145 V HA 0.476 4.600 4.120 0.007 0.000 0.293 145 V C -0.749 175.432 176.094 0.145 0.000 1.021 145 V CA -0.716 61.621 62.300 0.061 0.000 0.848 145 V CB 1.652 33.425 31.823 -0.084 0.000 0.998 145 V HN 0.600 nan 8.190 nan 0.000 0.424 146 E N 3.491 123.807 120.200 0.193 0.000 2.179 146 E HA 0.721 5.075 4.350 0.007 0.000 0.275 146 E C -1.328 175.232 176.600 -0.066 0.000 0.945 146 E CA -0.746 55.675 56.400 0.036 0.000 0.792 146 E CB 2.816 32.601 29.700 0.143 0.000 1.125 146 E HN 0.415 nan 8.360 nan 0.000 0.397 147 V N 3.703 123.413 119.914 -0.340 0.000 2.531 147 V HA 0.450 4.574 4.120 0.007 0.000 0.301 147 V C -0.954 174.803 176.094 -0.561 0.000 1.034 147 V CA -0.767 61.389 62.300 -0.240 0.000 0.865 147 V CB 0.590 32.385 31.823 -0.047 0.000 0.995 147 V HN 0.535 nan 8.190 nan 0.000 0.424 148 F N 2.515 122.531 119.950 0.110 0.000 2.556 148 F HA 0.599 5.128 4.527 0.004 0.000 0.327 148 F C 1.283 177.130 175.800 0.078 0.000 1.059 148 F CA -0.965 57.086 58.000 0.086 0.000 0.953 148 F CB 1.926 40.973 39.000 0.079 0.000 1.227 148 F HN 0.263 nan 8.300 nan 0.000 0.478 149 R N -0.289 120.353 120.500 0.236 0.000 2.240 149 R HA 0.032 4.376 4.340 0.007 0.000 0.203 149 R C -0.361 176.021 176.300 0.137 0.000 1.011 149 R CA 0.665 56.852 56.100 0.145 0.000 1.007 149 R CB 0.038 30.400 30.300 0.103 0.000 0.911 149 R HN 0.752 nan 8.270 nan 0.000 0.468 150 E N -1.219 119.076 120.200 0.158 0.000 2.446 150 E HA 0.768 5.123 4.350 0.007 0.000 0.267 150 E C -0.683 175.983 176.600 0.110 0.000 0.955 150 E CA -0.813 55.655 56.400 0.112 0.000 0.842 150 E CB 0.984 30.728 29.700 0.074 0.000 1.504 150 E HN -0.017 nan 8.360 nan 0.000 0.438 151 S N 0.000 115.738 115.700 0.064 0.000 2.498 151 S HA 0.000 4.474 4.470 0.007 0.000 0.327 151 S CA 0.000 nan 58.200 nan 0.000 1.107 151 S CB 0.000 nan 63.200 nan 0.000 0.593 151 S HN 0.000 nan 8.310 nan 0.000 0.517