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 3mbt_1_A DATA FIRST_RESID 9 DATA SEQUENCE GVTVVNNFDA KRYLGTWYEI ARFDHRFERG LEKVTATYSL RDDGGLNVIN DATA SEQUENCE KGYNPDRGMW QQSEGKAYFT GAPTRAALKV SFFGPFYGGY NVIALDREYR DATA SEQUENCE HALVSGPDRD YLWILSRTPT ISDEVKQEML AVATREGFDV SKFIWVQQP 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 9 G C 0.000 174.904 174.900 0.006 0.000 0.946 9 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 10 V N -1.738 118.195 119.914 0.031 0.000 2.735 10 V HA 0.877 5.000 4.120 0.004 0.000 0.310 10 V C 0.341 176.464 176.094 0.047 0.000 1.061 10 V CA -0.059 62.279 62.300 0.062 0.000 0.913 10 V CB 1.194 33.094 31.823 0.128 0.000 1.005 10 V HN 1.524 nan 8.190 nan 0.000 0.428 11 T N 1.697 116.280 114.554 0.049 0.000 2.916 11 T HA 0.558 4.911 4.350 0.004 0.000 0.303 11 T C -0.125 174.586 174.700 0.019 0.000 1.025 11 T CA -0.277 61.842 62.100 0.032 0.000 1.142 11 T CB 1.198 70.087 68.868 0.034 0.000 0.947 11 T HN 0.925 nan 8.240 nan 0.000 0.544 12 V N 3.101 123.016 119.914 0.000 0.000 2.864 12 V HA 0.359 4.482 4.120 0.004 0.000 0.314 12 V C 0.112 176.188 176.094 -0.031 0.000 1.073 12 V CA -1.039 61.242 62.300 -0.032 0.000 0.956 12 V CB 2.353 34.147 31.823 -0.048 0.000 1.023 12 V HN 0.926 nan 8.190 nan 0.000 0.435 13 V N 4.711 124.589 119.914 -0.060 0.000 2.458 13 V HA 0.031 4.154 4.120 0.004 0.000 0.287 13 V C 0.832 176.930 176.094 0.006 0.000 1.009 13 V CA 0.578 62.863 62.300 -0.024 0.000 1.091 13 V CB 0.411 32.214 31.823 -0.033 0.000 0.960 13 V HN 1.082 nan 8.190 nan 0.000 0.476 14 N N 2.955 121.680 118.700 0.041 0.000 2.275 14 N HA 0.202 4.945 4.740 0.004 0.000 0.236 14 N C 0.049 175.606 175.510 0.078 0.000 1.154 14 N CA -0.302 52.778 53.050 0.050 0.000 0.866 14 N CB 0.305 38.810 38.487 0.030 0.000 1.093 14 N HN 0.469 nan 8.380 nan 0.000 0.515 15 N N 0.733 119.508 118.700 0.125 0.000 2.697 15 N HA 0.124 4.867 4.740 0.004 0.000 0.253 15 N C -1.828 173.815 175.510 0.221 0.000 1.604 15 N CA -0.354 52.777 53.050 0.135 0.000 0.772 15 N CB 0.360 38.905 38.487 0.096 0.000 1.267 15 N HN 0.157 nan 8.380 nan 0.000 0.510 16 F N 1.067 121.051 119.950 0.058 0.000 2.404 16 F HA 0.377 4.905 4.527 0.002 0.000 0.339 16 F C 0.104 175.986 175.800 0.136 0.000 1.105 16 F CA -0.732 57.339 58.000 0.118 0.000 1.087 16 F CB 0.984 40.034 39.000 0.083 0.000 1.143 16 F HN 0.009 nan 8.300 nan 0.000 0.491 17 D N 4.442 124.630 120.400 -0.353 0.000 2.441 17 D HA 0.395 5.037 4.640 0.004 0.000 0.231 17 D C 0.606 176.545 176.300 -0.601 0.000 1.073 17 D CA 0.002 53.794 54.000 -0.346 0.000 0.850 17 D CB 1.770 42.441 40.800 -0.214 0.000 1.062 17 D HN 0.684 nan 8.370 nan 0.000 0.524 18 A N 4.544 127.148 122.820 -0.360 0.000 1.902 18 A HA -0.205 4.118 4.320 0.004 0.000 0.217 18 A C 1.880 179.458 177.584 -0.010 0.000 1.181 18 A CA 1.625 53.609 52.037 -0.088 0.000 0.623 18 A CB -0.366 18.805 19.000 0.286 0.000 0.818 18 A HN 0.656 nan 8.150 nan 0.000 0.443 19 K N -0.502 119.860 120.400 -0.063 0.000 2.280 19 K HA -0.098 4.224 4.320 0.004 0.000 0.202 19 K C 1.659 178.188 176.600 -0.119 0.000 1.047 19 K CA 1.384 57.639 56.287 -0.054 0.000 0.942 19 K CB -0.204 32.254 32.500 -0.070 0.000 0.739 19 K HN 0.409 nan 8.250 nan 0.000 0.457 20 R N -0.883 119.453 120.500 -0.273 0.000 2.276 20 R HA -0.004 4.338 4.340 0.004 0.000 0.196 20 R C 1.206 177.383 176.300 -0.205 0.000 0.961 20 R CA 0.453 56.254 56.100 -0.499 0.000 1.024 20 R CB -0.069 29.542 30.300 -1.150 0.000 0.940 20 R HN 0.239 nan 8.270 nan 0.000 0.480 21 Y N 1.276 121.569 120.300 -0.011 0.000 2.517 21 Y HA 0.154 4.705 4.550 0.002 0.000 0.281 21 Y C 0.664 176.818 175.900 0.423 0.000 1.125 21 Y CA -0.027 58.333 58.100 0.432 0.000 1.283 21 Y CB 0.284 38.996 38.460 0.421 0.000 1.042 21 Y HN -0.149 nan 8.280 nan 0.000 0.547 22 L N -0.162 121.214 121.223 0.255 0.000 2.479 22 L HA 0.310 4.652 4.340 0.004 0.000 0.270 22 L C 1.142 178.060 176.870 0.080 0.000 1.236 22 L CA 0.566 55.529 54.840 0.205 0.000 0.823 22 L CB -0.610 41.515 42.059 0.109 0.000 1.098 22 L HN 0.405 nan 8.230 nan 0.000 0.500 23 G N 0.612 109.454 108.800 0.071 0.000 2.548 23 G HA2 -0.167 3.796 3.960 0.004 0.000 0.208 23 G HA3 -0.167 3.796 3.960 0.004 0.000 0.208 23 G C -0.473 174.374 174.900 -0.090 0.000 1.308 23 G CA -0.448 44.615 45.100 -0.062 0.000 0.924 23 G HN 0.644 nan 8.290 nan 0.000 0.540 24 T N 0.311 114.730 114.554 -0.225 0.000 2.909 24 T HA 0.594 4.947 4.350 0.004 0.000 0.286 24 T C -0.709 173.757 174.700 -0.389 0.000 1.002 24 T CA 0.516 62.467 62.100 -0.249 0.000 1.074 24 T CB 1.051 69.744 68.868 -0.292 0.000 0.984 24 T HN 0.557 nan 8.240 nan 0.000 0.495 25 W N 0.738 121.912 121.300 -0.211 0.000 3.032 25 W HA 0.526 5.187 4.660 0.001 0.000 0.335 25 W C -1.281 175.109 176.519 -0.215 0.000 1.154 25 W CA -1.046 56.229 57.345 -0.117 0.000 1.204 25 W CB 1.141 30.620 29.460 0.031 0.000 1.416 25 W HN 0.580 nan 8.180 nan 0.000 0.521 26 Y N 0.995 121.501 120.300 0.344 0.000 2.320 26 Y HA 0.188 4.742 4.550 0.007 0.000 0.334 26 Y C 0.794 176.855 175.900 0.269 0.000 1.055 26 Y CA -0.721 57.531 58.100 0.253 0.000 1.143 26 Y CB 1.133 39.712 38.460 0.199 0.000 1.193 26 Y HN 0.322 nan 8.280 nan 0.000 0.477 27 E N 4.214 124.636 120.200 0.369 0.000 1.795 27 E HA -0.001 4.352 4.350 0.004 0.000 0.261 27 E C 0.612 177.385 176.600 0.288 0.000 1.238 27 E CA -0.108 56.484 56.400 0.321 0.000 1.001 27 E CB 0.077 29.958 29.700 0.301 0.000 1.065 27 E HN 0.655 nan 8.360 nan 0.000 0.418 28 I N 2.069 122.804 120.570 0.275 0.000 2.335 28 I HA -0.149 4.024 4.170 0.004 0.000 0.251 28 I C 0.988 177.193 176.117 0.147 0.000 1.129 28 I CA 1.125 62.568 61.300 0.238 0.000 1.402 28 I CB -0.993 37.154 38.000 0.246 0.000 1.069 28 I HN 0.375 nan 8.210 nan 0.000 0.424 29 A N 0.150 122.948 122.820 -0.036 0.000 2.583 29 A HA 0.715 5.037 4.320 0.004 0.000 0.292 29 A C -0.311 177.206 177.584 -0.112 0.000 1.045 29 A CA -0.768 51.060 52.037 -0.348 0.000 0.672 29 A CB 1.442 19.598 19.000 -1.406 0.000 1.283 29 A HN 0.250 nan 8.150 nan 0.000 0.419 30 R N -0.416 120.059 120.500 -0.041 0.000 2.810 30 R HA 0.860 5.202 4.340 0.004 0.000 0.266 30 R C -1.379 174.912 176.300 -0.014 0.000 1.061 30 R CA -0.806 55.264 56.100 -0.050 0.000 0.943 30 R CB 0.453 30.663 30.300 -0.150 0.000 1.237 30 R HN 0.385 nan 8.270 nan 0.000 0.459 31 F N 0.243 119.697 119.950 -0.827 0.000 2.375 31 F HA 0.231 4.761 4.527 0.005 0.000 0.317 31 F C 1.054 176.294 175.800 -0.933 0.000 1.124 31 F CA -1.213 56.284 58.000 -0.838 0.000 1.050 31 F CB 0.592 39.105 39.000 -0.810 0.000 1.314 31 F HN 0.599 nan 8.300 nan 0.000 0.511 32 D N 0.797 120.930 120.400 -0.444 0.000 2.662 32 D HA -0.035 4.608 4.640 0.004 0.000 0.228 32 D C -0.333 175.769 176.300 -0.330 0.000 1.093 32 D CA -0.016 53.771 54.000 -0.354 0.000 1.075 32 D CB -0.879 39.779 40.800 -0.236 0.000 1.122 32 D HN 0.469 nan 8.370 nan 0.000 0.475 33 H N 1.124 120.037 119.070 -0.262 0.000 3.145 33 H HA 0.058 4.617 4.556 0.005 0.000 0.288 33 H C 1.024 176.218 175.328 -0.225 0.000 0.969 33 H CA 0.089 55.971 56.048 -0.276 0.000 1.444 33 H CB 0.596 30.096 29.762 -0.438 0.000 1.500 33 H HN 0.041 nan 8.280 nan 0.000 0.552 34 R N 3.489 124.026 120.500 0.063 0.000 2.547 34 R HA 0.008 4.350 4.340 0.004 0.000 0.258 34 R C 0.130 176.517 176.300 0.144 0.000 1.115 34 R CA 0.050 56.181 56.100 0.052 0.000 1.152 34 R CB -0.059 30.267 30.300 0.044 0.000 1.221 34 R HN 0.678 nan 8.270 nan 0.000 0.539 35 F N -2.488 117.538 119.950 0.126 0.000 2.706 35 F HA 0.359 4.889 4.527 0.005 0.000 0.308 35 F C 0.394 176.266 175.800 0.120 0.000 1.095 35 F CA -0.376 57.673 58.000 0.082 0.000 1.244 35 F CB 0.475 39.578 39.000 0.172 0.000 1.063 35 F HN -0.127 nan 8.300 nan 0.000 0.582 36 E N 1.247 121.259 120.200 -0.313 0.000 2.714 36 E HA 0.146 4.499 4.350 0.004 0.000 0.219 36 E C -0.369 176.162 176.600 -0.115 0.000 0.979 36 E CA -0.571 55.714 56.400 -0.192 0.000 1.092 36 E CB 0.302 29.834 29.700 -0.280 0.000 1.049 36 E HN 0.349 nan 8.360 nan 0.000 0.487 37 R N 1.107 121.548 120.500 -0.098 0.000 2.614 37 R HA 0.135 4.478 4.340 0.004 0.000 0.335 37 R C 0.702 176.966 176.300 -0.061 0.000 0.859 37 R CA 0.788 56.842 56.100 -0.077 0.000 1.123 37 R CB -0.851 29.414 30.300 -0.059 0.000 0.887 37 R HN 0.177 nan 8.270 nan 0.000 0.407 38 G N 3.171 111.934 108.800 -0.062 0.000 2.326 38 G HA2 -0.245 3.717 3.960 0.004 0.000 0.286 38 G HA3 -0.245 3.717 3.960 0.004 0.000 0.286 38 G C -0.300 174.563 174.900 -0.063 0.000 1.096 38 G CA -0.224 44.841 45.100 -0.059 0.000 1.003 38 G HN 0.545 nan 8.290 nan 0.000 0.503 39 L N -0.564 120.633 121.223 -0.042 0.000 2.362 39 L HA 0.711 5.054 4.340 0.004 0.000 0.275 39 L C 0.394 177.267 176.870 0.005 0.000 0.998 39 L CA -0.928 53.893 54.840 -0.032 0.000 0.820 39 L CB 2.001 44.069 42.059 0.016 0.000 1.270 39 L HN 0.282 nan 8.230 nan 0.000 0.415 40 E N 1.738 121.941 120.200 0.004 0.000 2.284 40 E HA 0.346 4.699 4.350 0.004 0.000 0.255 40 E C -0.400 176.278 176.600 0.129 0.000 1.052 40 E CA -0.713 55.732 56.400 0.075 0.000 0.904 40 E CB 0.978 30.735 29.700 0.095 0.000 1.217 40 E HN 0.429 nan 8.360 nan 0.000 0.438 41 K N -0.697 119.805 120.400 0.170 0.000 3.088 41 K HA -0.158 4.165 4.320 0.004 0.000 0.273 41 K C -0.719 176.082 176.600 0.334 0.000 1.111 41 K CA 0.089 56.523 56.287 0.245 0.000 0.803 41 K CB -1.766 30.868 32.500 0.224 0.000 1.226 41 K HN 0.173 nan 8.250 nan 0.000 0.485 42 V N 1.310 121.390 119.914 0.278 0.000 2.715 42 V HA 0.203 4.326 4.120 0.004 0.000 0.299 42 V C 0.966 177.212 176.094 0.253 0.000 1.054 42 V CA 0.510 62.968 62.300 0.263 0.000 1.077 42 V CB 1.424 33.374 31.823 0.213 0.000 0.972 42 V HN 0.399 nan 8.190 nan 0.000 0.484 43 T N 1.424 116.077 114.554 0.165 0.000 2.909 43 T HA 0.839 5.192 4.350 0.004 0.000 0.299 43 T C -0.634 174.069 174.700 0.005 0.000 1.073 43 T CA -0.474 61.645 62.100 0.031 0.000 0.999 43 T CB 1.992 70.787 68.868 -0.122 0.000 1.098 43 T HN 1.051 nan 8.240 nan 0.000 0.477 44 A N 1.610 124.415 122.820 -0.025 0.000 2.355 44 A HA 0.839 5.162 4.320 0.004 0.000 0.324 44 A C -0.161 177.248 177.584 -0.291 0.000 1.117 44 A CA -0.855 51.074 52.037 -0.181 0.000 0.785 44 A CB 1.399 20.276 19.000 -0.205 0.000 1.254 44 A HN 0.919 nan 8.150 nan 0.000 0.453 45 T N 1.828 116.090 114.554 -0.488 0.000 2.879 45 T HA 0.552 4.904 4.350 0.004 0.000 0.290 45 T C -1.492 172.916 174.700 -0.486 0.000 0.993 45 T CA 0.023 61.908 62.100 -0.358 0.000 0.975 45 T CB 0.455 69.207 68.868 -0.194 0.000 0.981 45 T HN 0.403 nan 8.240 nan 0.000 0.439 46 Y N 1.674 122.003 120.300 0.048 0.000 2.377 46 Y HA 0.628 5.180 4.550 0.003 0.000 0.339 46 Y C 0.730 176.643 175.900 0.022 0.000 1.011 46 Y CA -0.865 57.260 58.100 0.042 0.000 1.093 46 Y CB 1.767 40.311 38.460 0.139 0.000 1.201 46 Y HN 0.676 nan 8.280 nan 0.000 0.455 47 S N 2.534 118.313 115.700 0.132 0.000 2.541 47 S HA 0.601 5.074 4.470 0.004 0.000 0.280 47 S C -1.368 173.267 174.600 0.059 0.000 1.112 47 S CA -0.888 57.355 58.200 0.073 0.000 0.925 47 S CB 1.549 64.759 63.200 0.017 0.000 1.067 47 S HN 0.516 nan 8.310 nan 0.000 0.479 48 L N 2.350 123.606 121.223 0.055 0.000 2.456 48 L HA 0.440 4.783 4.340 0.004 0.000 0.272 48 L C 0.515 177.399 176.870 0.023 0.000 1.189 48 L CA 0.710 55.577 54.840 0.045 0.000 0.846 48 L CB 0.204 42.292 42.059 0.048 0.000 1.111 48 L HN 0.801 nan 8.230 nan 0.000 0.475 49 R N 2.235 122.746 120.500 0.018 0.000 2.732 49 R HA 0.242 4.585 4.340 0.004 0.000 0.278 49 R C 0.370 176.693 176.300 0.039 0.000 0.976 49 R CA -0.877 55.234 56.100 0.018 0.000 0.963 49 R CB 1.023 31.325 30.300 0.003 0.000 1.150 49 R HN 0.567 nan 8.270 nan 0.000 0.478 50 D N 1.195 121.617 120.400 0.037 0.000 2.228 50 D HA -0.186 4.457 4.640 0.004 0.000 0.203 50 D C 1.062 177.395 176.300 0.055 0.000 0.988 50 D CA 1.576 55.599 54.000 0.039 0.000 0.864 50 D CB -0.000 40.818 40.800 0.031 0.000 0.928 50 D HN 0.587 nan 8.370 nan 0.000 0.469 51 D N -1.455 118.993 120.400 0.081 0.000 2.348 51 D HA 0.096 4.739 4.640 0.004 0.000 0.211 51 D C 1.574 177.959 176.300 0.142 0.000 0.998 51 D CA 0.934 55.002 54.000 0.113 0.000 0.873 51 D CB -0.163 40.735 40.800 0.164 0.000 0.925 51 D HN 0.197 nan 8.370 nan 0.000 0.524 52 G N -0.816 108.057 108.800 0.122 0.000 2.159 52 G HA2 -0.131 3.832 3.960 0.004 0.000 0.227 52 G HA3 -0.131 3.832 3.960 0.004 0.000 0.227 52 G C 0.667 175.662 174.900 0.159 0.000 0.986 52 G CA 0.066 45.250 45.100 0.141 0.000 0.651 52 G HN 0.772 nan 8.290 nan 0.000 0.523 53 G N -0.818 108.016 108.800 0.057 0.000 2.516 53 G HA2 0.655 4.617 3.960 0.004 0.000 0.276 53 G HA3 0.655 4.617 3.960 0.004 0.000 0.276 53 G C 0.016 174.782 174.900 -0.223 0.000 1.390 53 G CA -0.572 44.334 45.100 -0.322 0.000 1.050 53 G HN 0.734 nan 8.290 nan 0.000 0.519 54 L N -0.059 120.957 121.223 -0.345 0.000 2.354 54 L HA 0.379 4.721 4.340 0.004 0.000 0.269 54 L C -0.434 176.329 176.870 -0.177 0.000 1.005 54 L CA -1.088 53.660 54.840 -0.153 0.000 0.819 54 L CB 2.062 44.082 42.059 -0.066 0.000 1.311 54 L HN 0.342 nan 8.230 nan 0.000 0.423 55 N N 0.923 119.573 118.700 -0.082 0.000 2.518 55 N HA 0.470 5.213 4.740 0.004 0.000 0.283 55 N C -1.016 174.439 175.510 -0.092 0.000 1.119 55 N CA -0.235 52.759 53.050 -0.094 0.000 0.983 55 N CB 2.359 40.806 38.487 -0.065 0.000 1.139 55 N HN 0.160 nan 8.380 nan 0.000 0.465 56 V N 3.168 122.987 119.914 -0.159 0.000 2.531 56 V HA 0.435 4.558 4.120 0.004 0.000 0.301 56 V C -0.311 175.659 176.094 -0.205 0.000 1.034 56 V CA -0.737 61.413 62.300 -0.250 0.000 0.865 56 V CB 1.948 33.609 31.823 -0.270 0.000 0.995 56 V HN 0.429 nan 8.190 nan 0.000 0.424 57 I N 4.486 124.919 120.570 -0.229 0.000 2.437 57 I HA 0.392 4.565 4.170 0.004 0.000 0.279 57 I C -0.323 175.723 176.117 -0.119 0.000 1.028 57 I CA -0.566 60.650 61.300 -0.140 0.000 1.142 57 I CB 1.267 39.199 38.000 -0.114 0.000 1.266 57 I HN 0.584 nan 8.210 nan 0.000 0.461 58 N N 6.421 125.093 118.700 -0.046 0.000 2.444 58 N HA 0.283 5.026 4.740 0.004 0.000 0.271 58 N C -0.314 175.233 175.510 0.062 0.000 1.069 58 N CA -0.249 52.810 53.050 0.015 0.000 0.965 58 N CB 2.302 40.832 38.487 0.071 0.000 1.092 58 N HN 0.488 nan 8.380 nan 0.000 0.476 59 K N 0.833 121.292 120.400 0.098 0.000 2.378 59 K HA 0.612 4.935 4.320 0.004 0.000 0.252 59 K C -0.895 175.887 176.600 0.303 0.000 0.931 59 K CA -0.755 55.646 56.287 0.191 0.000 0.794 59 K CB 1.814 34.392 32.500 0.130 0.000 1.181 59 K HN 0.685 nan 8.250 nan 0.000 0.425 60 G N 2.633 111.665 108.800 0.386 0.000 2.741 60 G HA2 0.177 4.139 3.960 0.004 0.000 0.293 60 G HA3 0.177 4.139 3.960 0.004 0.000 0.293 60 G C -2.008 172.994 174.900 0.170 0.000 1.457 60 G CA -0.562 44.722 45.100 0.306 0.000 1.098 60 G HN 0.609 nan 8.290 nan 0.000 0.536 61 Y N 3.080 123.136 120.300 -0.407 0.000 2.526 61 Y HA 0.231 4.783 4.550 0.003 0.000 0.330 61 Y C 0.542 176.170 175.900 -0.453 0.000 1.156 61 Y CA -0.330 57.139 58.100 -1.051 0.000 1.419 61 Y CB 0.812 38.449 38.460 -1.371 0.000 1.250 61 Y HN 0.445 nan 8.280 nan 0.000 0.540 62 N N 8.387 126.598 118.700 -0.815 0.000 2.437 62 N HA 0.143 4.886 4.740 0.004 0.000 0.243 62 N C -2.032 172.871 175.510 -1.011 0.000 1.041 62 N CA -1.878 50.793 53.050 -0.632 0.000 0.940 62 N CB 1.401 39.658 38.487 -0.383 0.000 1.133 62 N HN 0.493 nan 8.380 nan 0.000 0.506 63 P HA -0.005 nan 4.420 nan 0.000 0.222 63 P C 0.318 177.447 177.300 -0.284 0.000 1.153 63 P CA 0.930 63.763 63.100 -0.446 0.000 0.798 63 P CB 0.742 32.401 31.700 -0.067 0.000 0.796 64 D N -0.486 119.770 120.400 -0.239 0.000 2.240 64 D HA 0.018 4.661 4.640 0.004 0.000 0.206 64 D C 1.633 177.839 176.300 -0.158 0.000 0.963 64 D CA 0.707 54.617 54.000 -0.150 0.000 0.863 64 D CB -0.133 40.604 40.800 -0.106 0.000 0.973 64 D HN 0.040 nan 8.370 nan 0.000 0.501 65 R N -0.014 120.358 120.500 -0.213 0.000 2.334 65 R HA 0.272 4.615 4.340 0.004 0.000 0.220 65 R C 0.881 177.064 176.300 -0.195 0.000 0.917 65 R CA 0.246 56.245 56.100 -0.169 0.000 1.073 65 R CB 0.176 30.391 30.300 -0.141 0.000 1.056 65 R HN 0.033 nan 8.270 nan 0.000 0.506 66 G N 1.062 109.691 108.800 -0.285 0.000 2.393 66 G HA2 -0.287 3.676 3.960 0.004 0.000 0.299 66 G HA3 -0.287 3.676 3.960 0.004 0.000 0.299 66 G C -0.088 174.702 174.900 -0.184 0.000 0.990 66 G CA 0.633 45.596 45.100 -0.229 0.000 1.118 66 G HN 0.144 nan 8.290 nan 0.000 0.513 67 M N -1.952 117.420 119.600 -0.382 0.000 2.569 67 M HA 0.540 5.022 4.480 0.004 0.000 0.279 67 M C -1.314 174.825 176.300 -0.269 0.000 1.253 67 M CA -0.812 54.389 55.300 -0.166 0.000 0.867 67 M CB 2.001 34.542 32.600 -0.098 0.000 1.727 67 M HN 0.201 nan 8.290 nan 0.000 0.467 68 W N 2.145 123.487 121.300 0.071 0.000 2.475 68 W HA 0.510 5.174 4.660 0.006 0.000 0.317 68 W C -0.272 176.289 176.519 0.070 0.000 1.046 68 W CA -0.311 57.099 57.345 0.109 0.000 1.215 68 W CB 1.151 30.696 29.460 0.142 0.000 1.335 68 W HN 0.335 nan 8.180 nan 0.000 0.471 69 Q N 3.079 123.046 119.800 0.277 0.000 2.306 69 Q HA 0.529 4.871 4.340 0.004 0.000 0.265 69 Q C -0.939 175.201 176.000 0.233 0.000 1.022 69 Q CA -1.171 54.758 55.803 0.209 0.000 0.853 69 Q CB 3.102 31.927 28.738 0.145 0.000 1.327 69 Q HN 0.571 nan 8.270 nan 0.000 0.449 70 Q N 0.991 120.904 119.800 0.189 0.000 2.403 70 Q HA 0.412 4.755 4.340 0.004 0.000 0.267 70 Q C -1.807 174.251 176.000 0.097 0.000 0.991 70 Q CA -0.284 55.603 55.803 0.141 0.000 0.906 70 Q CB 2.265 31.071 28.738 0.113 0.000 1.422 70 Q HN 0.815 nan 8.270 nan 0.000 0.400 71 S N 2.387 118.101 115.700 0.023 0.000 2.638 71 S HA 0.716 5.188 4.470 0.004 0.000 0.302 71 S C -0.846 173.697 174.600 -0.095 0.000 1.096 71 S CA -0.608 57.543 58.200 -0.082 0.000 0.953 71 S CB 2.069 65.028 63.200 -0.402 0.000 1.107 71 S HN 0.647 nan 8.310 nan 0.000 0.503 72 E N -0.220 119.914 120.200 -0.110 0.000 2.227 72 E HA 0.686 5.038 4.350 0.004 0.000 0.268 72 E C -0.113 176.394 176.600 -0.154 0.000 0.907 72 E CA -1.239 55.095 56.400 -0.110 0.000 0.786 72 E CB 2.063 31.720 29.700 -0.073 0.000 1.191 72 E HN 0.865 nan 8.360 nan 0.000 0.411 73 G N 1.198 109.890 108.800 -0.180 0.000 2.827 73 G HA2 0.589 4.552 3.960 0.004 0.000 0.296 73 G HA3 0.589 4.552 3.960 0.004 0.000 0.296 73 G C -1.243 173.526 174.900 -0.219 0.000 1.362 73 G CA -0.702 44.253 45.100 -0.241 0.000 0.809 73 G HN 0.309 nan 8.290 nan 0.000 0.522 74 K N -1.160 119.101 120.400 -0.231 0.000 2.433 74 K HA 0.821 5.143 4.320 0.004 0.000 0.252 74 K C -0.999 175.427 176.600 -0.290 0.000 1.015 74 K CA -0.815 55.332 56.287 -0.233 0.000 0.860 74 K CB 2.694 35.131 32.500 -0.104 0.000 1.359 74 K HN 0.828 nan 8.250 nan 0.000 0.452 75 A N 1.152 123.667 122.820 -0.508 0.000 2.520 75 A HA 0.696 5.018 4.320 0.004 0.000 0.298 75 A C -2.004 175.153 177.584 -0.712 0.000 1.051 75 A CA -0.635 51.122 52.037 -0.468 0.000 0.690 75 A CB 0.842 19.529 19.000 -0.522 0.000 1.281 75 A HN 0.616 nan 8.150 nan 0.000 0.402 76 Y N 0.247 120.411 120.300 -0.227 0.000 2.421 76 Y HA 0.562 5.111 4.550 -0.001 0.000 0.339 76 Y C -0.372 175.392 175.900 -0.228 0.000 0.996 76 Y CA -0.750 57.231 58.100 -0.198 0.000 1.046 76 Y CB 1.600 39.972 38.460 -0.148 0.000 1.226 76 Y HN 0.626 nan 8.280 nan 0.000 0.445 77 F N 1.076 121.071 119.950 0.075 0.000 2.607 77 F HA 0.043 4.572 4.527 0.003 0.000 0.374 77 F C 1.688 177.503 175.800 0.025 0.000 1.104 77 F CA 0.583 58.600 58.000 0.028 0.000 1.296 77 F CB 0.718 39.735 39.000 0.028 0.000 1.085 77 F HN 0.627 nan 8.300 nan 0.000 0.584 78 T N -1.007 113.640 114.554 0.155 0.000 3.081 78 T HA 0.417 4.770 4.350 0.004 0.000 0.250 78 T C 0.886 175.631 174.700 0.074 0.000 1.100 78 T CA 0.409 62.552 62.100 0.072 0.000 1.038 78 T CB -0.155 68.730 68.868 0.029 0.000 0.962 78 T HN 0.712 nan 8.240 nan 0.000 0.516 79 G N 0.922 109.793 108.800 0.119 0.000 3.265 79 G HA2 0.624 4.587 3.960 0.004 0.000 0.171 79 G HA3 0.624 4.587 3.960 0.004 0.000 0.171 79 G C -0.704 174.226 174.900 0.050 0.000 1.110 79 G CA -0.376 44.764 45.100 0.067 0.000 0.855 79 G HN 0.508 nan 8.290 nan 0.000 0.658 80 A N 0.575 123.398 122.820 0.004 0.000 2.477 80 A HA 0.567 4.890 4.320 0.004 0.000 0.246 80 A C -1.354 176.112 177.584 -0.197 0.000 1.078 80 A CA -0.631 51.364 52.037 -0.069 0.000 0.770 80 A CB 0.498 19.469 19.000 -0.048 0.000 1.011 80 A HN 0.248 nan 8.150 nan 0.000 0.494 81 P HA -0.056 nan 4.420 nan 0.000 0.226 81 P C 1.227 178.172 177.300 -0.590 0.000 1.153 81 P CA 1.600 64.035 63.100 -1.108 0.000 0.777 81 P CB 0.075 31.285 31.700 -0.818 0.000 0.794 82 T N -4.123 110.306 114.554 -0.207 0.000 3.129 82 T HA 0.096 4.448 4.350 0.004 0.000 0.251 82 T C 0.685 175.439 174.700 0.091 0.000 1.117 82 T CA -0.224 61.876 62.100 0.000 0.000 1.034 82 T CB -0.226 68.638 68.868 -0.008 0.000 0.968 82 T HN -0.009 nan 8.240 nan 0.000 0.526 83 R N 0.610 121.135 120.500 0.042 0.000 2.480 83 R HA 0.658 5.000 4.340 0.004 0.000 0.306 83 R C -0.286 176.037 176.300 0.039 0.000 0.958 83 R CA -0.645 55.482 56.100 0.046 0.000 0.861 83 R CB 1.075 31.390 30.300 0.026 0.000 1.171 83 R HN 0.114 nan 8.270 nan 0.000 0.445 84 A N 3.645 126.372 122.820 -0.155 0.000 2.958 84 A HA 0.381 4.704 4.320 0.004 0.000 0.247 84 A C -0.107 177.331 177.584 -0.242 0.000 1.679 84 A CA 0.086 51.847 52.037 -0.459 0.000 1.345 84 A CB -0.384 18.119 19.000 -0.829 0.000 1.013 84 A HN 0.647 nan 8.150 nan 0.000 0.641 85 A N 0.756 123.546 122.820 -0.051 0.000 2.273 85 A HA 0.746 5.069 4.320 0.004 0.000 0.315 85 A C -0.594 176.991 177.584 0.000 0.000 1.256 85 A CA -0.300 51.725 52.037 -0.020 0.000 0.851 85 A CB 0.444 19.455 19.000 0.018 0.000 1.172 85 A HN 0.474 nan 8.150 nan 0.000 0.508 86 L N 1.392 122.585 121.223 -0.049 0.000 2.341 86 L HA 0.638 4.981 4.340 0.004 0.000 0.254 86 L C -0.191 176.670 176.870 -0.017 0.000 1.040 86 L CA -0.626 54.147 54.840 -0.113 0.000 0.837 86 L CB 2.344 44.213 42.059 -0.316 0.000 1.425 86 L HN 0.766 nan 8.230 nan 0.000 0.414 87 K N -0.088 120.296 120.400 -0.028 0.000 2.324 87 K HA 0.839 5.162 4.320 0.004 0.000 0.253 87 K C -1.506 175.144 176.600 0.084 0.000 0.932 87 K CA -0.759 55.561 56.287 0.055 0.000 0.799 87 K CB 2.698 35.225 32.500 0.045 0.000 1.154 87 K HN 0.276 nan 8.250 nan 0.000 0.425 88 V N 1.812 121.738 119.914 0.019 0.000 2.769 88 V HA 0.501 4.624 4.120 0.004 0.000 0.312 88 V C -0.720 175.127 176.094 -0.412 0.000 1.061 88 V CA -0.365 61.773 62.300 -0.270 0.000 0.931 88 V CB 2.233 33.676 31.823 -0.634 0.000 1.010 88 V HN 1.087 nan 8.190 nan 0.000 0.433 89 S N 4.187 119.466 115.700 -0.702 0.000 2.681 89 S HA 0.691 5.164 4.470 0.004 0.000 0.299 89 S C -0.304 173.811 174.600 -0.808 0.000 1.113 89 S CA -0.318 57.407 58.200 -0.792 0.000 1.013 89 S CB 1.846 64.464 63.200 -0.970 0.000 1.076 89 S HN 0.558 nan 8.310 nan 0.000 0.534 90 F N -1.162 118.562 119.950 -0.377 0.000 2.767 90 F HA 0.480 5.010 4.527 0.004 0.000 0.329 90 F C -0.486 174.809 175.800 -0.840 0.000 0.912 90 F CA -0.760 56.891 58.000 -0.582 0.000 1.115 90 F CB 0.536 39.130 39.000 -0.677 0.000 0.936 90 F HN 0.543 nan 8.300 nan 0.000 0.624 91 F N 0.822 120.787 119.950 0.024 0.000 2.931 91 F HA 0.580 5.111 4.527 0.007 0.000 0.375 91 F C 0.489 176.337 175.800 0.081 0.000 1.243 91 F CA -0.685 57.326 58.000 0.018 0.000 1.206 91 F CB 0.991 39.970 39.000 -0.035 0.000 1.643 91 F HN 0.186 nan 8.300 nan 0.000 0.593 92 G N 2.718 111.647 108.800 0.215 0.000 2.610 92 G HA2 -0.099 3.864 3.960 0.004 0.000 0.304 92 G HA3 -0.099 3.864 3.960 0.004 0.000 0.304 92 G C -3.041 171.949 174.900 0.150 0.000 1.309 92 G CA -1.262 44.022 45.100 0.307 0.000 0.906 92 G HN 0.191 nan 8.290 nan 0.000 0.521 93 P HA 0.472 nan 4.420 nan 0.000 0.218 93 P C -0.773 176.240 177.300 -0.478 0.000 1.793 93 P CA 0.111 63.058 63.100 -0.255 0.000 0.941 93 P CB -0.623 30.980 31.700 -0.162 0.000 1.919 94 F N 0.661 120.454 119.950 -0.261 0.000 2.434 94 F HA 0.389 4.918 4.527 0.003 0.000 0.355 94 F C 0.110 175.756 175.800 -0.257 0.000 1.115 94 F CA -0.891 57.034 58.000 -0.125 0.000 1.010 94 F CB 1.087 40.057 39.000 -0.049 0.000 1.234 94 F HN -0.013 nan 8.300 nan 0.000 0.439 95 Y N 1.047 121.387 120.300 0.067 0.000 2.387 95 Y HA 0.748 5.298 4.550 0.000 0.000 0.336 95 Y C 0.609 176.509 175.900 -0.000 0.000 1.067 95 Y CA -1.033 57.063 58.100 -0.007 0.000 1.114 95 Y CB 2.206 40.649 38.460 -0.029 0.000 1.208 95 Y HN 0.648 nan 8.280 nan 0.000 0.458 96 G N 0.212 109.080 108.800 0.115 0.000 2.659 96 G HA2 0.479 4.442 3.960 0.004 0.000 0.296 96 G HA3 0.479 4.442 3.960 0.004 0.000 0.296 96 G C -0.527 174.425 174.900 0.087 0.000 1.369 96 G CA -0.774 44.370 45.100 0.074 0.000 0.937 96 G HN 0.874 nan 8.290 nan 0.000 0.485 97 G N -0.905 107.944 108.800 0.081 0.000 2.287 97 G HA2 0.332 4.294 3.960 0.004 0.000 0.235 97 G HA3 0.332 4.294 3.960 0.004 0.000 0.235 97 G C -0.810 174.192 174.900 0.170 0.000 1.258 97 G CA 0.373 45.532 45.100 0.099 0.000 0.884 97 G HN 0.941 nan 8.290 nan 0.000 0.518 98 Y N 2.057 122.349 120.300 -0.013 0.000 2.373 98 Y HA 0.411 4.966 4.550 0.009 0.000 0.327 98 Y C -0.666 175.179 175.900 -0.091 0.000 1.036 98 Y CA -1.223 56.860 58.100 -0.029 0.000 1.265 98 Y CB 1.028 39.406 38.460 -0.137 0.000 1.108 98 Y HN 0.571 nan 8.280 nan 0.000 0.471 99 N N 4.328 122.902 118.700 -0.210 0.000 2.372 99 N HA 0.493 5.236 4.740 0.004 0.000 0.285 99 N C -1.549 173.764 175.510 -0.327 0.000 1.008 99 N CA -0.826 52.104 53.050 -0.200 0.000 0.880 99 N CB 2.371 40.817 38.487 -0.069 0.000 1.239 99 N HN 0.249 nan 8.380 nan 0.000 0.484 100 V N 3.543 123.232 119.914 -0.375 0.000 2.387 100 V HA 0.111 4.233 4.120 0.004 0.000 0.260 100 V C 1.282 177.249 176.094 -0.211 0.000 1.054 100 V CA -0.188 61.898 62.300 -0.357 0.000 0.967 100 V CB -0.379 31.149 31.823 -0.492 0.000 1.036 100 V HN 0.753 nan 8.190 nan 0.000 0.481 101 I N 1.724 122.208 120.570 -0.143 0.000 3.976 101 I HA 0.777 4.950 4.170 0.004 0.000 0.337 101 I C 0.517 176.614 176.117 -0.034 0.000 1.359 101 I CA -0.044 61.216 61.300 -0.068 0.000 1.098 101 I CB 0.431 38.414 38.000 -0.028 0.000 1.027 101 I HN 0.536 nan 8.210 nan 0.000 0.394 102 A N 1.948 124.745 122.820 -0.039 0.000 2.549 102 A HA 0.665 4.987 4.320 0.004 0.000 0.306 102 A C -1.871 175.721 177.584 0.014 0.000 1.053 102 A CA -0.388 51.650 52.037 0.003 0.000 0.892 102 A CB 0.937 19.951 19.000 0.024 0.000 1.329 102 A HN 0.289 nan 8.150 nan 0.000 0.388 103 L N 2.751 123.987 121.223 0.022 0.000 2.562 103 L HA 0.642 4.985 4.340 0.004 0.000 0.266 103 L C -0.444 176.432 176.870 0.010 0.000 0.949 103 L CA -0.143 54.705 54.840 0.013 0.000 0.879 103 L CB 1.842 43.870 42.059 -0.052 0.000 1.278 103 L HN 0.943 nan 8.230 nan 0.000 0.404 104 D N 2.247 122.685 120.400 0.064 0.000 2.360 104 D HA 0.136 4.779 4.640 0.004 0.000 0.242 104 D C 0.779 177.099 176.300 0.034 0.000 1.184 104 D CA -0.188 53.861 54.000 0.081 0.000 0.930 104 D CB 0.773 41.664 40.800 0.153 0.000 1.161 104 D HN 0.567 nan 8.370 nan 0.000 0.447 105 R N -0.533 120.017 120.500 0.082 0.000 2.293 105 R HA -0.078 4.265 4.340 0.004 0.000 0.219 105 R C 0.648 177.077 176.300 0.214 0.000 1.091 105 R CA 1.204 57.374 56.100 0.117 0.000 1.004 105 R CB 0.053 30.414 30.300 0.101 0.000 0.865 105 R HN 0.604 nan 8.270 nan 0.000 0.469 106 E N -1.858 118.477 120.200 0.225 0.000 2.715 106 E HA 0.046 4.399 4.350 0.004 0.000 0.224 106 E C -1.004 175.830 176.600 0.390 0.000 0.962 106 E CA -0.176 56.389 56.400 0.276 0.000 1.145 106 E CB 0.794 30.566 29.700 0.120 0.000 1.083 106 E HN 0.162 nan 8.360 nan 0.000 0.506 107 Y N -0.043 120.319 120.300 0.103 0.000 3.477 107 Y HA -0.268 4.284 4.550 0.004 0.000 0.216 107 Y C 1.306 177.233 175.900 0.044 0.000 1.296 107 Y CA 0.088 58.314 58.100 0.210 0.000 1.535 107 Y CB -1.648 36.943 38.460 0.218 0.000 1.482 107 Y HN 0.110 nan 8.280 nan 0.000 0.597 108 R N -0.242 120.263 120.500 0.008 0.000 2.090 108 R HA 0.168 4.511 4.340 0.004 0.000 0.219 108 R C 0.152 176.401 176.300 -0.085 0.000 1.100 108 R CA 1.324 57.259 56.100 -0.275 0.000 0.991 108 R CB -0.052 29.838 30.300 -0.684 0.000 0.893 108 R HN 0.642 nan 8.270 nan 0.000 0.443 109 H N -1.348 117.960 119.070 0.396 0.000 2.690 109 H HA 0.739 5.297 4.556 0.005 0.000 0.368 109 H C -0.990 174.511 175.328 0.288 0.000 1.150 109 H CA -0.800 55.468 56.048 0.368 0.000 1.174 109 H CB 2.200 32.088 29.762 0.211 0.000 1.684 109 H HN 0.178 nan 8.280 nan 0.000 0.538 110 A N 2.099 125.091 122.820 0.285 0.000 2.486 110 A HA 0.553 4.876 4.320 0.004 0.000 0.300 110 A C -1.813 175.799 177.584 0.047 0.000 1.048 110 A CA -0.633 51.444 52.037 0.067 0.000 0.696 110 A CB 1.441 20.334 19.000 -0.178 0.000 1.278 110 A HN 0.524 nan 8.150 nan 0.000 0.405 111 L N 2.433 123.660 121.223 0.007 0.000 2.313 111 L HA 0.768 5.111 4.340 0.004 0.000 0.283 111 L C -1.210 175.607 176.870 -0.087 0.000 1.013 111 L CA -0.290 54.538 54.840 -0.020 0.000 0.816 111 L CB 1.710 43.753 42.059 -0.026 0.000 1.236 111 L HN 0.445 nan 8.230 nan 0.000 0.419 112 V N 4.157 124.033 119.914 -0.063 0.000 2.483 112 V HA 0.578 4.700 4.120 0.004 0.000 0.297 112 V C -0.120 175.971 176.094 -0.004 0.000 1.027 112 V CA -0.434 61.777 62.300 -0.148 0.000 0.855 112 V CB 1.856 33.495 31.823 -0.307 0.000 0.995 112 V HN 0.908 nan 8.190 nan 0.000 0.424 113 S N 3.597 119.242 115.700 -0.092 0.000 2.617 113 S HA 0.830 5.302 4.470 0.004 0.000 0.283 113 S C 0.381 175.105 174.600 0.206 0.000 1.189 113 S CA -0.002 58.195 58.200 -0.005 0.000 1.036 113 S CB 1.885 65.140 63.200 0.092 0.000 1.014 113 S HN 0.970 nan 8.310 nan 0.000 0.522 114 G N 0.726 109.712 108.800 0.310 0.000 2.630 114 G HA2 0.494 4.456 3.960 0.004 0.000 0.223 114 G HA3 0.494 4.456 3.960 0.004 0.000 0.223 114 G C -1.949 173.073 174.900 0.204 0.000 1.434 114 G CA -1.506 43.824 45.100 0.384 0.000 1.057 114 G HN 0.555 nan 8.290 nan 0.000 0.570 115 P HA 0.044 nan 4.420 nan 0.000 0.219 115 P C -0.108 177.245 177.300 0.088 0.000 1.146 115 P CA 1.744 64.858 63.100 0.023 0.000 0.808 115 P CB 0.118 31.751 31.700 -0.112 0.000 0.779 116 D N -3.512 117.001 120.400 0.188 0.000 3.344 116 D HA 0.159 4.801 4.640 0.004 0.000 0.308 116 D C 0.564 177.026 176.300 0.270 0.000 1.356 116 D CA -0.639 53.477 54.000 0.193 0.000 0.998 116 D CB -0.019 40.876 40.800 0.160 0.000 1.370 116 D HN -0.281 nan 8.370 nan 0.000 0.610 117 R N -0.571 120.009 120.500 0.134 0.000 2.317 117 R HA 0.164 4.507 4.340 0.004 0.000 0.208 117 R C 0.136 176.617 176.300 0.302 0.000 0.914 117 R CA 0.090 56.226 56.100 0.059 0.000 1.060 117 R CB 0.124 30.216 30.300 -0.346 0.000 1.015 117 R HN 0.372 nan 8.270 nan 0.000 0.498 118 D N -0.198 120.363 120.400 0.269 0.000 2.347 118 D HA -0.059 4.583 4.640 0.004 0.000 0.215 118 D C -0.443 175.807 176.300 -0.084 0.000 0.976 118 D CA 1.030 55.100 54.000 0.117 0.000 0.884 118 D CB 0.254 41.016 40.800 -0.062 0.000 0.915 118 D HN 0.128 nan 8.370 nan 0.000 0.526 119 Y N 0.375 120.763 120.300 0.145 0.000 2.328 119 Y HA 0.493 5.046 4.550 0.005 0.000 0.333 119 Y C -0.209 175.366 175.900 -0.542 0.000 0.958 119 Y CA -0.978 57.032 58.100 -0.150 0.000 1.167 119 Y CB 1.466 39.821 38.460 -0.174 0.000 1.151 119 Y HN -0.276 nan 8.280 nan 0.000 0.470 120 L N 3.920 124.570 121.223 -0.955 0.000 2.513 120 L HA 0.607 4.950 4.340 0.004 0.000 0.261 120 L C -2.023 174.371 176.870 -0.793 0.000 0.945 120 L CA -1.013 53.172 54.840 -1.092 0.000 0.848 120 L CB 1.731 42.662 42.059 -1.880 0.000 1.334 120 L HN 0.592 nan 8.230 nan 0.000 0.407 121 W N 5.680 126.921 121.300 -0.098 0.000 2.915 121 W HA 0.592 5.257 4.660 0.008 0.000 0.337 121 W C -0.790 175.711 176.519 -0.030 0.000 1.102 121 W CA -0.673 56.693 57.345 0.036 0.000 1.224 121 W CB 2.107 31.604 29.460 0.061 0.000 1.416 121 W HN 0.295 nan 8.180 nan 0.000 0.503 122 I N 3.715 124.371 120.570 0.143 0.000 2.412 122 I HA 0.452 4.624 4.170 0.004 0.000 0.296 122 I C -0.296 175.929 176.117 0.181 0.000 0.987 122 I CA -0.835 60.499 61.300 0.058 0.000 1.180 122 I CB 1.409 39.320 38.000 -0.148 0.000 1.340 122 I HN 0.065 nan 8.210 nan 0.000 0.455 123 L N 4.636 125.981 121.223 0.203 0.000 2.371 123 L HA 0.674 5.016 4.340 0.004 0.000 0.262 123 L C -0.451 176.723 176.870 0.505 0.000 1.006 123 L CA -0.576 54.449 54.840 0.309 0.000 0.818 123 L CB 2.167 44.284 42.059 0.096 0.000 1.354 123 L HN 0.526 nan 8.230 nan 0.000 0.415 124 S N -0.267 115.845 115.700 0.687 0.000 2.533 124 S HA 0.416 4.889 4.470 0.004 0.000 0.271 124 S C 0.299 175.202 174.600 0.507 0.000 1.143 124 S CA -0.694 57.887 58.200 0.635 0.000 0.891 124 S CB 1.765 65.252 63.200 0.479 0.000 1.105 124 S HN 0.624 nan 8.310 nan 0.000 0.468 125 R N 1.262 121.851 120.500 0.148 0.000 2.152 125 R HA -0.001 4.341 4.340 0.004 0.000 0.232 125 R C 1.038 177.485 176.300 0.246 0.000 1.117 125 R CA 1.248 57.318 56.100 -0.050 0.000 0.981 125 R CB -1.208 28.943 30.300 -0.249 0.000 0.870 125 R HN 0.817 nan 8.270 nan 0.000 0.451 126 T N -1.690 112.996 114.554 0.219 0.000 2.867 126 T HA 0.351 4.704 4.350 0.004 0.000 0.282 126 T C -2.182 172.426 174.700 -0.153 0.000 1.000 126 T CA -2.212 59.928 62.100 0.067 0.000 1.042 126 T CB 2.509 71.409 68.868 0.052 0.000 0.973 126 T HN -0.200 nan 8.240 nan 0.000 0.465 127 P HA 0.047 nan 4.420 nan 0.000 0.222 127 P C 0.545 177.692 177.300 -0.254 0.000 1.147 127 P CA 0.885 63.440 63.100 -0.909 0.000 0.790 127 P CB -0.040 31.165 31.700 -0.825 0.000 0.780 128 T N -2.822 111.659 114.554 -0.122 0.000 2.883 128 T HA 0.721 5.074 4.350 0.004 0.000 0.296 128 T C -0.305 174.408 174.700 0.021 0.000 1.117 128 T CA -1.002 61.084 62.100 -0.023 0.000 1.006 128 T CB 1.892 70.737 68.868 -0.039 0.000 1.191 128 T HN -0.045 nan 8.240 nan 0.000 0.508 129 I N -1.397 119.187 120.570 0.023 0.000 3.042 129 I HA 0.755 4.928 4.170 0.004 0.000 0.310 129 I C 0.413 176.505 176.117 -0.041 0.000 1.117 129 I CA -1.311 59.994 61.300 0.007 0.000 1.003 129 I CB 2.105 40.093 38.000 -0.019 0.000 1.228 129 I HN 0.847 nan 8.210 nan 0.000 0.443 130 S N 0.889 116.559 115.700 -0.050 0.000 2.618 130 S HA 0.166 4.639 4.470 0.004 0.000 0.254 130 S C 0.185 174.732 174.600 -0.089 0.000 1.284 130 S CA 0.279 58.442 58.200 -0.061 0.000 0.975 130 S CB 0.315 63.491 63.200 -0.041 0.000 1.022 130 S HN 0.764 nan 8.310 nan 0.000 0.571 131 D N 0.170 120.521 120.400 -0.082 0.000 2.324 131 D HA 0.126 4.769 4.640 0.004 0.000 0.212 131 D C 1.743 178.007 176.300 -0.060 0.000 0.984 131 D CA 0.532 54.479 54.000 -0.088 0.000 0.885 131 D CB -0.466 40.282 40.800 -0.087 0.000 0.996 131 D HN 0.604 nan 8.370 nan 0.000 0.505 132 E N 0.039 120.212 120.200 -0.046 0.000 2.333 132 E HA -0.117 4.235 4.350 0.004 0.000 0.200 132 E C 1.672 178.247 176.600 -0.043 0.000 1.010 132 E CA 0.609 56.991 56.400 -0.030 0.000 0.841 132 E CB 0.070 29.761 29.700 -0.016 0.000 0.757 132 E HN 0.187 nan 8.360 nan 0.000 0.508 133 V N -0.099 119.763 119.914 -0.088 0.000 2.788 133 V HA -0.027 4.095 4.120 0.004 0.000 0.241 133 V C 2.097 178.135 176.094 -0.093 0.000 1.083 133 V CA 0.915 63.124 62.300 -0.152 0.000 1.103 133 V CB -0.196 31.392 31.823 -0.392 0.000 0.800 133 V HN 0.131 nan 8.190 nan 0.000 0.476 134 K N 0.153 120.510 120.400 -0.073 0.000 2.057 134 K HA -0.184 4.138 4.320 0.004 0.000 0.206 134 K C 2.139 178.760 176.600 0.035 0.000 1.050 134 K CA 1.420 57.697 56.287 -0.016 0.000 0.935 134 K CB -0.015 32.414 32.500 -0.118 0.000 0.715 134 K HN 0.340 nan 8.250 nan 0.000 0.439 135 Q N 0.367 120.168 119.800 0.001 0.000 2.245 135 Q HA -0.102 4.241 4.340 0.004 0.000 0.201 135 Q C 1.817 177.849 176.000 0.054 0.000 0.955 135 Q CA 0.813 56.638 55.803 0.037 0.000 0.870 135 Q CB 0.175 28.919 28.738 0.009 0.000 0.945 135 Q HN 0.469 nan 8.270 nan 0.000 0.461 136 E N 0.316 120.536 120.200 0.032 0.000 2.152 136 E HA -0.078 4.274 4.350 0.004 0.000 0.192 136 E C 1.611 178.246 176.600 0.058 0.000 0.983 136 E CA 0.456 56.880 56.400 0.040 0.000 0.818 136 E CB 0.257 29.970 29.700 0.022 0.000 0.758 136 E HN 0.196 nan 8.360 nan 0.000 0.467 137 M N 0.360 119.995 119.600 0.059 0.000 2.374 137 M HA -0.058 4.424 4.480 0.004 0.000 0.264 137 M C 2.215 178.586 176.300 0.120 0.000 1.067 137 M CA 0.800 56.145 55.300 0.075 0.000 1.103 137 M CB -0.499 32.136 32.600 0.059 0.000 1.402 137 M HN 0.145 nan 8.290 nan 0.000 0.444 138 L N -0.895 120.420 121.223 0.153 0.000 2.162 138 L HA 0.026 4.369 4.340 0.004 0.000 0.205 138 L C 2.665 179.632 176.870 0.163 0.000 1.086 138 L CA 0.563 55.532 54.840 0.216 0.000 0.778 138 L CB -0.863 41.346 42.059 0.250 0.000 0.928 138 L HN 0.190 nan 8.230 nan 0.000 0.446 139 A N 0.083 122.974 122.820 0.119 0.000 1.978 139 A HA -0.132 4.190 4.320 0.004 0.000 0.220 139 A C 2.265 179.908 177.584 0.098 0.000 1.170 139 A CA 1.821 53.916 52.037 0.097 0.000 0.636 139 A CB -0.636 18.408 19.000 0.073 0.000 0.810 139 A HN 0.219 nan 8.150 nan 0.000 0.448 140 V N -0.645 119.327 119.914 0.097 0.000 2.446 140 V HA -0.087 4.036 4.120 0.004 0.000 0.244 140 V C 2.983 179.148 176.094 0.119 0.000 1.039 140 V CA 1.467 63.822 62.300 0.091 0.000 1.045 140 V CB -1.248 30.616 31.823 0.069 0.000 0.681 140 V HN 0.568 nan 8.190 nan 0.000 0.459 141 A N 0.542 123.434 122.820 0.121 0.000 1.908 141 A HA -0.243 4.080 4.320 0.004 0.000 0.218 141 A C 2.397 180.138 177.584 0.263 0.000 1.181 141 A CA 2.683 54.804 52.037 0.140 0.000 0.627 141 A CB -1.103 17.971 19.000 0.122 0.000 0.818 141 A HN 0.505 nan 8.150 nan 0.000 0.445 142 T N -0.763 113.912 114.554 0.202 0.000 2.746 142 T HA -0.164 4.189 4.350 0.004 0.000 0.267 142 T C 2.033 176.818 174.700 0.142 0.000 1.039 142 T CA 1.469 63.671 62.100 0.169 0.000 1.142 142 T CB -0.251 68.695 68.868 0.131 0.000 0.866 142 T HN 0.565 nan 8.240 nan 0.000 0.444 143 R N 0.969 121.547 120.500 0.130 0.000 2.120 143 R HA -0.075 4.267 4.340 0.004 0.000 0.234 143 R C 1.583 177.950 176.300 0.113 0.000 1.123 143 R CA 1.106 57.267 56.100 0.102 0.000 0.975 143 R CB 0.016 30.367 30.300 0.086 0.000 0.866 143 R HN 0.261 nan 8.270 nan 0.000 0.446 144 E N -0.640 119.670 120.200 0.184 0.000 2.502 144 E HA 0.051 4.404 4.350 0.004 0.000 0.194 144 E C 0.725 177.376 176.600 0.086 0.000 1.062 144 E CA 0.740 57.261 56.400 0.201 0.000 0.867 144 E CB 0.679 30.598 29.700 0.365 0.000 0.888 144 E HN 0.609 nan 8.360 nan 0.000 0.510 145 G N 1.114 109.962 108.800 0.081 0.000 2.132 145 G HA2 -0.263 3.699 3.960 0.004 0.000 0.228 145 G HA3 -0.263 3.699 3.960 0.004 0.000 0.228 145 G C -0.063 174.758 174.900 -0.131 0.000 1.000 145 G CA -0.197 44.873 45.100 -0.051 0.000 0.693 145 G HN 0.164 nan 8.290 nan 0.000 0.515 146 F N 0.196 120.169 119.950 0.037 0.000 2.380 146 F HA 0.574 5.104 4.527 0.004 0.000 0.321 146 F C 0.682 176.516 175.800 0.057 0.000 1.103 146 F CA -0.717 57.320 58.000 0.062 0.000 1.067 146 F CB 1.056 40.083 39.000 0.046 0.000 1.265 146 F HN -0.021 nan 8.300 nan 0.000 0.517 147 D N 1.134 121.686 120.400 0.254 0.000 2.493 147 D HA 0.138 4.781 4.640 0.004 0.000 0.235 147 D C 0.885 177.158 176.300 -0.044 0.000 1.117 147 D CA -0.171 53.850 54.000 0.035 0.000 0.930 147 D CB 0.873 41.609 40.800 -0.105 0.000 1.010 147 D HN 0.364 nan 8.370 nan 0.000 0.514 148 V N 1.996 121.958 119.914 0.080 0.000 3.026 148 V HA -0.145 3.977 4.120 0.004 0.000 0.265 148 V C 1.740 177.893 176.094 0.100 0.000 1.121 148 V CA 1.869 64.243 62.300 0.124 0.000 1.142 148 V CB -0.913 31.121 31.823 0.351 0.000 0.730 148 V HN 0.460 nan 8.190 nan 0.000 0.503 149 S N -0.190 115.502 115.700 -0.013 0.000 2.515 149 S HA -0.060 4.413 4.470 0.004 0.000 0.231 149 S C 1.793 176.283 174.600 -0.183 0.000 0.987 149 S CA 1.000 59.186 58.200 -0.022 0.000 0.936 149 S CB -0.575 62.607 63.200 -0.030 0.000 0.766 149 S HN 0.728 nan 8.310 nan 0.000 0.528 150 K N -0.004 120.094 120.400 -0.503 0.000 2.365 150 K HA 0.120 4.443 4.320 0.004 0.000 0.199 150 K C -0.482 175.745 176.600 -0.621 0.000 1.045 150 K CA 0.127 55.913 56.287 -0.836 0.000 0.962 150 K CB -0.217 31.242 32.500 -1.735 0.000 0.759 150 K HN 0.352 nan 8.250 nan 0.000 0.469 151 F N 1.727 121.492 119.950 -0.307 0.000 2.571 151 F HA -0.018 4.511 4.527 0.004 0.000 0.390 151 F C 0.746 176.318 175.800 -0.380 0.000 1.043 151 F CA -0.123 57.692 58.000 -0.308 0.000 1.164 151 F CB -0.217 38.466 39.000 -0.528 0.000 1.049 151 F HN -0.103 nan 8.300 nan 0.000 0.552 152 I N 4.613 125.120 120.570 -0.104 0.000 2.337 152 I HA -0.001 4.172 4.170 0.004 0.000 0.291 152 I C -0.655 175.357 176.117 -0.175 0.000 1.046 152 I CA -0.417 60.828 61.300 -0.091 0.000 1.324 152 I CB 0.410 38.362 38.000 -0.080 0.000 1.409 152 I HN 0.511 nan 8.210 nan 0.000 0.494 153 W N 6.819 128.151 121.300 0.054 0.000 2.430 153 W HA 0.334 4.997 4.660 0.005 0.000 0.380 153 W C -0.021 176.517 176.519 0.030 0.000 1.045 153 W CA -0.598 56.760 57.345 0.021 0.000 1.547 153 W CB -0.021 29.436 29.460 -0.005 0.000 1.554 153 W HN 0.177 nan 8.180 nan 0.000 0.378 154 V N 4.242 124.256 119.914 0.167 0.000 2.720 154 V HA -0.128 3.994 4.120 0.004 0.000 0.307 154 V C 0.645 176.842 176.094 0.172 0.000 1.071 154 V CA -0.330 62.059 62.300 0.148 0.000 1.199 154 V CB 0.095 32.004 31.823 0.143 0.000 0.900 154 V HN 0.331 nan 8.190 nan 0.000 0.494 155 Q N 3.981 123.863 119.800 0.137 0.000 2.243 155 Q HA 0.484 4.827 4.340 0.004 0.000 0.252 155 Q C -0.632 175.434 176.000 0.110 0.000 0.909 155 Q CA -0.343 55.529 55.803 0.114 0.000 0.922 155 Q CB 1.887 30.678 28.738 0.088 0.000 1.215 155 Q HN 0.714 nan 8.270 nan 0.000 0.427 156 Q N 1.888 121.735 119.800 0.078 0.000 2.331 156 Q HA 0.527 4.870 4.340 0.004 0.000 0.272 156 Q C -2.017 173.987 176.000 0.007 0.000 1.062 156 Q CA -1.636 54.199 55.803 0.053 0.000 0.806 156 Q CB 1.671 30.419 28.738 0.016 0.000 1.312 156 Q HN 0.499 nan 8.270 nan 0.000 0.431 157 P HA 0.000 nan 4.420 nan 0.000 0.216 157 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 157 P CB 0.000 31.703 31.700 0.004 0.000 0.726