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 2wht_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVIAKQMTYK VYMSGTVNGH YFEVEGDGKG KPYEGEQTVK LTVTKGGPLP DATA SEQUENCE FAWDILSPQL XXXSIPFTKY PEDIPDYFKQ SFPEGYTWER SMNFEDGAVC DATA SEQUENCE TVSNDSSIQG NCFIYNVKIS GENFPPNGPV MQKKTQGWEP STERLFARDG DATA SEQUENCE MLIGNDYMAL KLEGGGHYLC EFKSTYKAKK PVRMPGRHEI DRKLDVTSHN DATA SEQUENCE RDYTSVEQCE IAIARHSL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.621 174.600 0.035 0.000 1.055 2 S CA 0.000 58.222 58.200 0.037 0.000 1.107 2 S CB 0.000 63.229 63.200 0.049 0.000 0.593 3 V N 3.681 123.624 119.914 0.049 0.000 2.343 3 V HA -0.011 4.110 4.120 0.002 0.000 0.247 3 V C 0.791 176.879 176.094 -0.010 0.000 1.051 3 V CA 1.613 63.936 62.300 0.038 0.000 1.036 3 V CB -0.289 31.587 31.823 0.088 0.000 0.654 3 V HN 0.726 nan 8.190 nan 0.000 0.451 4 I N 0.527 121.122 120.570 0.041 0.000 2.328 4 I HA 0.512 4.683 4.170 0.002 0.000 0.287 4 I C 0.335 176.530 176.117 0.130 0.000 1.012 4 I CA -0.215 61.084 61.300 -0.003 0.000 1.195 4 I CB 1.201 39.188 38.000 -0.022 0.000 1.350 4 I HN 0.141 nan 8.210 nan 0.000 0.464 5 A N 6.103 128.949 122.820 0.044 0.000 2.287 5 A HA 0.362 4.683 4.320 0.002 0.000 0.273 5 A C 1.098 178.819 177.584 0.229 0.000 1.091 5 A CA -0.363 51.742 52.037 0.114 0.000 0.817 5 A CB 0.496 19.514 19.000 0.030 0.000 1.069 5 A HN 0.792 nan 8.150 nan 0.000 0.492 6 K N -0.876 119.659 120.400 0.225 0.000 2.283 6 K HA -0.097 4.224 4.320 0.002 0.000 0.202 6 K C 0.338 177.062 176.600 0.205 0.000 1.048 6 K CA 1.290 57.738 56.287 0.267 0.000 0.948 6 K CB 0.066 32.652 32.500 0.144 0.000 0.742 6 K HN 0.638 nan 8.250 nan 0.000 0.458 7 Q N 0.565 120.453 119.800 0.147 0.000 2.292 7 Q HA 0.392 4.733 4.340 0.002 0.000 0.270 7 Q C -1.328 174.748 176.000 0.127 0.000 1.024 7 Q CA -0.162 55.730 55.803 0.148 0.000 0.768 7 Q CB 1.302 30.104 28.738 0.105 0.000 1.250 7 Q HN -0.047 nan 8.270 nan 0.000 0.447 8 M N 1.550 121.281 119.600 0.217 0.000 2.619 8 M HA 0.608 5.089 4.480 0.002 0.000 0.297 8 M C -0.547 175.935 176.300 0.303 0.000 1.229 8 M CA -0.869 54.542 55.300 0.184 0.000 0.860 8 M CB 2.719 35.368 32.600 0.082 0.000 1.741 8 M HN 0.816 nan 8.290 nan 0.000 0.462 9 T N -1.365 113.308 114.554 0.199 0.000 2.927 9 T HA 0.846 5.197 4.350 0.002 0.000 0.286 9 T C -1.091 173.819 174.700 0.349 0.000 1.040 9 T CA -0.598 61.615 62.100 0.188 0.000 1.010 9 T CB 1.740 70.630 68.868 0.036 0.000 1.177 9 T HN 0.711 nan 8.240 nan 0.000 0.546 10 Y N -1.789 118.577 120.300 0.110 0.000 2.638 10 Y HA 0.855 5.406 4.550 0.001 0.000 0.335 10 Y C -1.246 174.638 175.900 -0.028 0.000 1.155 10 Y CA -1.498 56.630 58.100 0.047 0.000 1.046 10 Y CB 1.458 39.972 38.460 0.090 0.000 1.303 10 Y HN 0.803 nan 8.280 nan 0.000 0.460 11 K N 1.440 121.918 120.400 0.130 0.000 2.345 11 K HA 0.694 5.015 4.320 0.002 0.000 0.255 11 K C -2.239 174.389 176.600 0.045 0.000 0.934 11 K CA -0.867 55.408 56.287 -0.021 0.000 0.801 11 K CB 2.117 34.569 32.500 -0.080 0.000 1.137 11 K HN 0.821 nan 8.250 nan 0.000 0.424 12 V N 5.992 125.918 119.914 0.020 0.000 2.540 12 V HA 0.562 4.683 4.120 0.002 0.000 0.302 12 V C -1.777 174.237 176.094 -0.132 0.000 1.035 12 V CA -0.516 61.877 62.300 0.155 0.000 0.873 12 V CB 1.041 33.130 31.823 0.443 0.000 0.992 12 V HN 0.764 nan 8.190 nan 0.000 0.428 13 Y N 6.877 127.292 120.300 0.191 0.000 2.334 13 Y HA 0.600 5.150 4.550 0.001 0.000 0.336 13 Y C 0.228 176.187 175.900 0.098 0.000 0.960 13 Y CA -0.459 57.717 58.100 0.126 0.000 1.164 13 Y CB 1.846 40.358 38.460 0.087 0.000 1.155 13 Y HN 0.672 nan 8.280 nan 0.000 0.478 14 M N 4.071 123.799 119.600 0.213 0.000 2.436 14 M HA 0.740 5.221 4.480 0.002 0.000 0.331 14 M C -1.051 175.230 176.300 -0.031 0.000 1.135 14 M CA -0.293 55.070 55.300 0.104 0.000 0.987 14 M CB 1.401 34.091 32.600 0.151 0.000 1.687 14 M HN 0.651 nan 8.290 nan 0.000 0.445 15 S N 2.639 118.229 115.700 -0.182 0.000 2.564 15 S HA 1.039 5.510 4.470 0.002 0.000 0.274 15 S C -0.642 173.614 174.600 -0.574 0.000 1.124 15 S CA -0.193 57.748 58.200 -0.432 0.000 0.869 15 S CB 1.969 65.079 63.200 -0.149 0.000 1.105 15 S HN 1.252 nan 8.310 nan 0.000 0.472 16 G N 0.254 108.463 108.800 -0.986 0.000 2.321 16 G HA2 0.549 4.510 3.960 0.002 0.000 0.296 16 G HA3 0.549 4.510 3.960 0.002 0.000 0.296 16 G C -1.651 172.990 174.900 -0.432 0.000 1.287 16 G CA -0.514 44.248 45.100 -0.562 0.000 0.846 16 G HN 0.930 nan 8.290 nan 0.000 0.508 17 T N -0.168 114.396 114.554 0.018 0.000 2.921 17 T HA 0.618 4.970 4.350 0.002 0.000 0.297 17 T C -1.009 173.815 174.700 0.208 0.000 1.013 17 T CA -0.374 61.848 62.100 0.203 0.000 0.990 17 T CB 1.882 70.858 68.868 0.180 0.000 1.023 17 T HN 0.747 nan 8.240 nan 0.000 0.447 18 V N 3.937 123.973 119.914 0.204 0.000 2.483 18 V HA 0.390 4.511 4.120 0.002 0.000 0.297 18 V C 0.050 176.195 176.094 0.084 0.000 1.027 18 V CA -1.012 61.263 62.300 -0.042 0.000 0.855 18 V CB 1.337 32.659 31.823 -0.835 0.000 0.995 18 V HN 0.997 nan 8.190 nan 0.000 0.424 19 N N 4.003 122.779 118.700 0.127 0.000 2.716 19 N HA -0.217 4.524 4.740 0.002 0.000 0.250 19 N C 1.200 176.803 175.510 0.156 0.000 1.033 19 N CA 1.837 54.971 53.050 0.140 0.000 0.727 19 N CB -0.979 37.598 38.487 0.151 0.000 0.950 19 N HN 1.497 nan 8.380 nan 0.000 0.541 20 G N -1.633 107.260 108.800 0.154 0.000 2.205 20 G HA2 -0.383 3.578 3.960 0.002 0.000 0.261 20 G HA3 -0.383 3.578 3.960 0.002 0.000 0.261 20 G C -0.072 174.957 174.900 0.214 0.000 0.980 20 G CA 0.646 45.839 45.100 0.156 0.000 0.632 20 G HN 0.859 nan 8.290 nan 0.000 0.533 21 H N -0.239 118.951 119.070 0.200 0.000 2.782 21 H HA 0.557 5.114 4.556 0.002 0.000 0.285 21 H C -0.035 175.522 175.328 0.382 0.000 1.093 21 H CA -0.768 55.443 56.048 0.271 0.000 1.410 21 H CB 0.081 30.018 29.762 0.292 0.000 1.439 21 H HN 0.268 nan 8.280 nan 0.000 0.469 22 Y N 7.017 127.264 120.300 -0.087 0.000 2.309 22 Y HA 0.309 4.859 4.550 0.001 0.000 0.327 22 Y C -1.160 174.822 175.900 0.136 0.000 1.172 22 Y CA -0.491 57.614 58.100 0.009 0.000 1.280 22 Y CB 0.162 38.578 38.460 -0.073 0.000 1.234 22 Y HN 0.606 nan 8.280 nan 0.000 0.512 23 F N 1.653 121.166 119.950 -0.729 0.000 2.686 23 F HA 0.749 5.277 4.527 0.002 0.000 0.311 23 F C -1.790 173.668 175.800 -0.570 0.000 1.128 23 F CA -1.217 56.536 58.000 -0.411 0.000 0.946 23 F CB 1.493 40.515 39.000 0.037 0.000 1.336 23 F HN 0.410 nan 8.300 nan 0.000 0.457 24 E N 0.992 121.111 120.200 -0.136 0.000 2.340 24 E HA 0.719 5.070 4.350 0.002 0.000 0.273 24 E C -1.752 174.981 176.600 0.222 0.000 0.891 24 E CA -1.268 55.090 56.400 -0.069 0.000 0.757 24 E CB 3.315 33.009 29.700 -0.009 0.000 1.231 24 E HN 0.522 nan 8.360 nan 0.000 0.439 25 V N 1.752 121.806 119.914 0.234 0.000 2.789 25 V HA 0.372 4.493 4.120 0.002 0.000 0.311 25 V C -0.751 175.472 176.094 0.215 0.000 1.073 25 V CA -0.759 61.713 62.300 0.286 0.000 0.921 25 V CB 2.090 34.140 31.823 0.379 0.000 1.009 25 V HN 0.631 nan 8.190 nan 0.000 0.426 26 E N 1.737 122.040 120.200 0.172 0.000 2.288 26 E HA 0.752 5.103 4.350 0.002 0.000 0.268 26 E C -0.387 176.243 176.600 0.050 0.000 0.885 26 E CA -0.711 55.722 56.400 0.055 0.000 0.767 26 E CB 2.861 32.580 29.700 0.033 0.000 1.220 26 E HN 0.873 nan 8.360 nan 0.000 0.427 27 G N 1.521 110.309 108.800 -0.019 0.000 2.659 27 G HA2 0.437 4.398 3.960 0.002 0.000 0.296 27 G HA3 0.437 4.398 3.960 0.002 0.000 0.296 27 G C -1.393 173.448 174.900 -0.097 0.000 1.369 27 G CA -0.541 44.562 45.100 0.005 0.000 0.937 27 G HN 0.361 nan 8.290 nan 0.000 0.485 28 D N 0.285 120.602 120.400 -0.140 0.000 2.492 28 D HA 0.547 5.188 4.640 0.002 0.000 0.248 28 D C 0.191 176.263 176.300 -0.380 0.000 1.101 28 D CA -0.049 53.816 54.000 -0.226 0.000 0.840 28 D CB 2.096 42.810 40.800 -0.143 0.000 1.209 28 D HN 0.597 nan 8.370 nan 0.000 0.524 29 G N 1.069 109.412 108.800 -0.762 0.000 2.568 29 G HA2 0.778 4.739 3.960 0.002 0.000 0.313 29 G HA3 0.778 4.739 3.960 0.002 0.000 0.313 29 G C -0.749 173.783 174.900 -0.613 0.000 1.227 29 G CA -0.723 43.710 45.100 -1.112 0.000 0.979 29 G HN 0.439 nan 8.290 nan 0.000 0.486 30 K N -1.299 118.879 120.400 -0.370 0.000 2.607 30 K HA 0.816 5.137 4.320 0.002 0.000 0.287 30 K C -0.487 176.046 176.600 -0.113 0.000 0.996 30 K CA -0.669 55.557 56.287 -0.102 0.000 0.876 30 K CB 1.745 34.215 32.500 -0.050 0.000 1.496 30 K HN 1.586 nan 8.250 nan 0.000 0.415 31 G N 0.615 109.466 108.800 0.086 0.000 2.323 31 G HA2 0.275 4.236 3.960 0.002 0.000 0.291 31 G HA3 0.275 4.236 3.960 0.002 0.000 0.291 31 G C -1.926 173.244 174.900 0.450 0.000 1.278 31 G CA -1.047 44.138 45.100 0.142 0.000 0.860 31 G HN 0.370 nan 8.290 nan 0.000 0.504 32 K N 1.291 121.953 120.400 0.437 0.000 2.527 32 K HA 0.332 4.653 4.320 0.002 0.000 0.240 32 K C -2.093 174.706 176.600 0.333 0.000 0.989 32 K CA -1.650 54.841 56.287 0.339 0.000 0.985 32 K CB 2.968 35.602 32.500 0.224 0.000 1.221 32 K HN 0.044 nan 8.250 nan 0.000 0.458 33 P HA -0.181 nan 4.420 nan 0.000 0.216 33 P C 0.465 177.629 177.300 -0.227 0.000 1.153 33 P CA 1.386 64.335 63.100 -0.253 0.000 0.858 33 P CB 0.077 31.396 31.700 -0.634 0.000 0.789 34 Y N -0.804 119.543 120.300 0.079 0.000 2.546 34 Y HA 0.002 4.552 4.550 0.001 0.000 0.287 34 Y C 1.926 177.875 175.900 0.082 0.000 1.158 34 Y CA 0.545 58.690 58.100 0.075 0.000 1.307 34 Y CB -0.440 38.054 38.460 0.057 0.000 1.036 34 Y HN -0.006 nan 8.280 nan 0.000 0.532 35 E N -0.990 119.329 120.200 0.199 0.000 2.489 35 E HA 0.186 4.537 4.350 0.002 0.000 0.204 35 E C 1.735 178.405 176.600 0.117 0.000 1.006 35 E CA 0.642 57.131 56.400 0.147 0.000 0.936 35 E CB 0.333 30.117 29.700 0.141 0.000 1.002 35 E HN 0.359 nan 8.360 nan 0.000 0.488 36 G N 2.114 110.993 108.800 0.131 0.000 2.143 36 G HA2 -0.297 3.664 3.960 0.002 0.000 0.248 36 G HA3 -0.297 3.664 3.960 0.002 0.000 0.248 36 G C -0.153 174.822 174.900 0.124 0.000 0.991 36 G CA 0.434 45.601 45.100 0.112 0.000 0.689 36 G HN 0.290 nan 8.290 nan 0.000 0.522 37 E N 0.153 120.451 120.200 0.163 0.000 2.171 37 E HA 0.606 4.957 4.350 0.002 0.000 0.271 37 E C 0.266 176.914 176.600 0.079 0.000 0.916 37 E CA -0.580 55.885 56.400 0.107 0.000 0.774 37 E CB 1.139 30.896 29.700 0.095 0.000 1.128 37 E HN 0.669 nan 8.360 nan 0.000 0.403 38 Q N 0.412 120.202 119.800 -0.016 0.000 2.575 38 Q HA 0.631 4.972 4.340 0.002 0.000 0.290 38 Q C -1.230 174.731 176.000 -0.065 0.000 0.963 38 Q CA -1.066 54.648 55.803 -0.148 0.000 0.783 38 Q CB 1.952 30.424 28.738 -0.444 0.000 1.467 38 Q HN 0.513 nan 8.270 nan 0.000 0.402 39 T N -2.013 112.491 114.554 -0.084 0.000 2.896 39 T HA 0.795 5.146 4.350 0.002 0.000 0.297 39 T C -1.207 173.439 174.700 -0.090 0.000 1.108 39 T CA -0.785 61.288 62.100 -0.045 0.000 1.004 39 T CB 1.923 70.764 68.868 -0.045 0.000 1.159 39 T HN 0.727 nan 8.240 nan 0.000 0.499 40 V N 0.579 120.469 119.914 -0.041 0.000 3.012 40 V HA 0.659 4.780 4.120 0.002 0.000 0.307 40 V C -1.789 174.288 176.094 -0.029 0.000 1.166 40 V CA -0.894 61.354 62.300 -0.088 0.000 0.974 40 V CB 2.294 34.131 31.823 0.024 0.000 1.040 40 V HN 1.018 nan 8.190 nan 0.000 0.428 41 K N 6.361 126.725 120.400 -0.061 0.000 2.358 41 K HA 0.632 4.953 4.320 0.002 0.000 0.260 41 K C -1.563 175.038 176.600 0.001 0.000 0.956 41 K CA -0.721 55.544 56.287 -0.036 0.000 0.834 41 K CB 1.731 34.196 32.500 -0.060 0.000 1.102 41 K HN 0.327 nan 8.250 nan 0.000 0.431 42 L N 1.931 123.175 121.223 0.035 0.000 2.334 42 L HA 0.531 4.872 4.340 0.002 0.000 0.273 42 L C 0.148 177.061 176.870 0.071 0.000 1.013 42 L CA -0.475 54.437 54.840 0.120 0.000 0.816 42 L CB 1.564 43.811 42.059 0.313 0.000 1.278 42 L HN 0.588 nan 8.230 nan 0.000 0.431 43 T N 1.340 115.968 114.554 0.124 0.000 2.881 43 T HA 0.432 4.783 4.350 0.002 0.000 0.291 43 T C -0.268 174.539 174.700 0.178 0.000 0.990 43 T CA -0.406 61.756 62.100 0.104 0.000 0.976 43 T CB 1.975 70.885 68.868 0.069 0.000 0.970 43 T HN 0.188 nan 8.240 nan 0.000 0.438 44 V N 4.430 124.455 119.914 0.186 0.000 2.439 44 V HA 0.188 4.309 4.120 0.002 0.000 0.271 44 V C 1.643 177.839 176.094 0.170 0.000 1.040 44 V CA 0.200 62.636 62.300 0.226 0.000 1.002 44 V CB 0.482 32.441 31.823 0.226 0.000 1.000 44 V HN 1.161 nan 8.190 nan 0.000 0.477 45 T N 1.353 116.014 114.554 0.179 0.000 3.014 45 T HA 0.250 4.601 4.350 0.002 0.000 0.250 45 T C 0.432 175.218 174.700 0.143 0.000 1.060 45 T CA -0.053 62.134 62.100 0.145 0.000 1.040 45 T CB 0.388 69.343 68.868 0.146 0.000 0.971 45 T HN 0.480 nan 8.240 nan 0.000 0.497 46 K N -0.436 120.061 120.400 0.161 0.000 2.527 46 K HA 0.508 4.829 4.320 0.002 0.000 0.260 46 K C 0.456 177.175 176.600 0.199 0.000 0.937 46 K CA -0.042 56.343 56.287 0.163 0.000 0.826 46 K CB 1.387 33.990 32.500 0.173 0.000 1.359 46 K HN 0.151 nan 8.250 nan 0.000 0.434 47 G N 1.201 110.124 108.800 0.205 0.000 2.179 47 G HA2 -0.221 3.740 3.960 0.002 0.000 0.260 47 G HA3 -0.221 3.740 3.960 0.002 0.000 0.260 47 G C 0.318 175.429 174.900 0.352 0.000 0.977 47 G CA 0.040 45.317 45.100 0.294 0.000 0.641 47 G HN 0.882 nan 8.290 nan 0.000 0.533 48 G N 0.464 109.388 108.800 0.207 0.000 2.507 48 G HA2 0.650 4.611 3.960 0.002 0.000 0.271 48 G HA3 0.650 4.611 3.960 0.002 0.000 0.271 48 G C -1.154 173.801 174.900 0.091 0.000 1.189 48 G CA -0.293 44.881 45.100 0.122 0.000 0.859 48 G HN 0.348 nan 8.290 nan 0.000 0.542 49 P HA 0.176 nan 4.420 nan 0.000 0.271 49 P C -0.067 177.155 177.300 -0.129 0.000 1.216 49 P CA -0.256 62.832 63.100 -0.019 0.000 0.771 49 P CB 1.051 32.740 31.700 -0.019 0.000 0.864 50 L N 5.316 126.383 121.223 -0.261 0.000 2.455 50 L HA 0.093 4.434 4.340 0.002 0.000 0.272 50 L C -0.935 175.537 176.870 -0.662 0.000 1.174 50 L CA -1.326 53.130 54.840 -0.640 0.000 0.869 50 L CB 0.054 41.452 42.059 -1.102 0.000 1.130 50 L HN 0.320 nan 8.230 nan 0.000 0.474 51 P HA 0.015 nan 4.420 nan 0.000 0.253 51 P C -0.561 176.562 177.300 -0.295 0.000 1.260 51 P CA 0.393 63.256 63.100 -0.396 0.000 0.800 51 P CB -0.128 31.381 31.700 -0.318 0.000 1.162 52 F N -2.016 117.731 119.950 -0.340 0.000 2.620 52 F HA 0.810 5.338 4.527 0.001 0.000 0.320 52 F C -0.463 175.097 175.800 -0.399 0.000 1.069 52 F CA -2.586 55.189 58.000 -0.375 0.000 0.953 52 F CB 0.352 39.097 39.000 -0.425 0.000 1.322 52 F HN -0.219 nan 8.300 nan 0.000 0.479 53 A N 2.950 125.669 122.820 -0.169 0.000 2.522 53 A HA 0.004 4.325 4.320 0.002 0.000 0.256 53 A C 0.916 178.409 177.584 -0.151 0.000 1.086 53 A CA -0.209 51.680 52.037 -0.247 0.000 0.763 53 A CB -0.536 18.319 19.000 -0.242 0.000 1.024 53 A HN 1.061 nan 8.150 nan 0.000 0.502 54 W N 2.715 123.740 121.300 -0.458 0.000 2.308 54 W HA -0.225 4.436 4.660 0.001 0.000 0.301 54 W C 0.520 177.028 176.519 -0.018 0.000 1.220 54 W CA 2.280 59.461 57.345 -0.273 0.000 1.240 54 W CB -0.098 29.151 29.460 -0.352 0.000 1.142 54 W HN 0.846 nan 8.180 nan 0.000 0.521 55 D N 0.795 121.244 120.400 0.081 0.000 2.190 55 D HA -0.232 4.409 4.640 0.002 0.000 0.200 55 D C 2.001 178.495 176.300 0.324 0.000 0.992 55 D CA 2.122 56.223 54.000 0.168 0.000 0.854 55 D CB -0.639 40.084 40.800 -0.129 0.000 0.936 55 D HN 0.508 nan 8.370 nan 0.000 0.462 56 I N -2.172 118.487 120.570 0.148 0.000 2.676 56 I HA -0.122 4.049 4.170 0.002 0.000 0.259 56 I C 1.910 178.138 176.117 0.185 0.000 1.194 56 I CA 0.817 62.298 61.300 0.302 0.000 1.473 56 I CB -0.299 37.758 38.000 0.094 0.000 1.096 56 I HN -0.099 nan 8.210 nan 0.000 0.443 57 L N 1.456 122.624 121.223 -0.092 0.000 2.270 57 L HA -0.039 4.302 4.340 0.002 0.000 0.210 57 L C 2.955 179.790 176.870 -0.059 0.000 1.104 57 L CA 1.086 55.806 54.840 -0.200 0.000 0.804 57 L CB -0.657 40.999 42.059 -0.673 0.000 0.937 57 L HN 0.441 nan 8.230 nan 0.000 0.450 58 S N 0.686 116.418 115.700 0.053 0.000 2.370 58 S HA -0.064 4.407 4.470 0.002 0.000 0.226 58 S C -0.598 174.121 174.600 0.199 0.000 1.033 58 S CA 0.809 59.158 58.200 0.249 0.000 1.011 58 S CB -1.724 61.761 63.200 0.476 0.000 0.852 58 S HN 0.249 nan 8.310 nan 0.000 0.457 59 P HA 0.117 nan 4.420 nan 0.000 0.242 59 P C 0.655 178.002 177.300 0.079 0.000 1.197 59 P CA 0.600 63.718 63.100 0.030 0.000 0.765 59 P CB -0.054 31.627 31.700 -0.032 0.000 0.936 60 Q N -1.292 118.602 119.800 0.156 0.000 2.319 60 Q HA 0.238 4.579 4.340 0.002 0.000 0.209 60 Q C 0.829 176.972 176.000 0.238 0.000 0.884 60 Q CA 0.128 56.099 55.803 0.279 0.000 0.938 60 Q CB 0.185 29.066 28.738 0.238 0.000 1.098 60 Q HN 0.328 nan 8.270 nan 0.000 0.517 66 I N 1.227 121.620 120.570 -0.295 0.000 2.614 66 I HA 0.046 4.217 4.170 0.002 0.000 0.258 66 I C -1.044 174.849 176.117 -0.373 0.000 1.189 66 I CA 0.341 61.331 61.300 -0.516 0.000 1.462 66 I CB -2.383 34.877 38.000 -1.234 0.000 1.092 66 I HN 0.331 nan 8.210 nan 0.000 0.442 67 P HA -0.171 nan 4.420 nan 0.000 0.219 67 P C 0.780 177.845 177.300 -0.391 0.000 1.146 67 P CA 1.227 64.122 63.100 -0.342 0.000 0.808 67 P CB -0.281 30.910 31.700 -0.848 0.000 0.779 68 F N -0.165 119.697 119.950 -0.146 0.000 2.733 68 F HA 0.197 4.726 4.527 0.003 0.000 0.344 68 F C 0.551 176.305 175.800 -0.076 0.000 1.179 68 F CA 0.145 58.106 58.000 -0.065 0.000 1.316 68 F CB -0.891 38.111 39.000 0.004 0.000 1.577 68 F HN -0.299 nan 8.300 nan 0.000 0.591 69 T N 0.421 114.996 114.554 0.035 0.000 2.848 69 T HA 0.201 4.552 4.350 0.002 0.000 0.285 69 T C -0.383 174.364 174.700 0.078 0.000 0.995 69 T CA -0.987 61.127 62.100 0.023 0.000 0.970 69 T CB 1.785 70.651 68.868 -0.002 0.000 0.976 69 T HN 0.173 nan 8.240 nan 0.000 0.441 70 K N 3.301 123.714 120.400 0.021 0.000 2.310 70 K HA 0.238 4.559 4.320 0.002 0.000 0.290 70 K C -1.223 175.374 176.600 -0.006 0.000 1.077 70 K CA -0.285 56.037 56.287 0.057 0.000 0.922 70 K CB 0.234 32.760 32.500 0.043 0.000 1.057 70 K HN 0.544 nan 8.250 nan 0.000 0.479 71 Y N 5.280 125.590 120.300 0.018 0.000 2.320 71 Y HA 0.253 4.805 4.550 0.003 0.000 0.334 71 Y C -1.565 174.336 175.900 0.001 0.000 1.055 71 Y CA -1.988 56.106 58.100 -0.010 0.000 1.143 71 Y CB 0.959 39.408 38.460 -0.018 0.000 1.193 71 Y HN 0.631 nan 8.280 nan 0.000 0.477 72 P HA 0.077 nan 4.420 nan 0.000 0.272 72 P C -0.097 177.255 177.300 0.086 0.000 1.230 72 P CA -0.140 62.994 63.100 0.057 0.000 0.788 72 P CB 1.052 32.753 31.700 0.002 0.000 0.949 73 E N 0.501 120.745 120.200 0.074 0.000 2.219 73 E HA -0.205 4.146 4.350 0.002 0.000 0.198 73 E C 1.021 177.657 176.600 0.060 0.000 0.998 73 E CA 1.496 57.935 56.400 0.065 0.000 0.818 73 E CB -0.150 29.580 29.700 0.049 0.000 0.741 73 E HN 0.604 nan 8.360 nan 0.000 0.477 74 D N 0.150 120.592 120.400 0.071 0.000 2.328 74 D HA -0.012 4.629 4.640 0.002 0.000 0.221 74 D C 0.319 176.669 176.300 0.084 0.000 1.072 74 D CA 0.088 54.142 54.000 0.091 0.000 0.850 74 D CB 0.098 40.984 40.800 0.143 0.000 0.922 74 D HN 0.133 nan 8.370 nan 0.000 0.516 75 I N 1.364 121.954 120.570 0.032 0.000 2.382 75 I HA 0.257 4.428 4.170 0.002 0.000 0.286 75 I C -2.460 173.644 176.117 -0.021 0.000 1.002 75 I CA -2.428 58.862 61.300 -0.016 0.000 1.135 75 I CB 2.073 40.002 38.000 -0.118 0.000 1.288 75 I HN -0.384 nan 8.210 nan 0.000 0.448 76 P HA -0.055 nan 4.420 nan 0.000 0.264 76 P C -0.657 176.422 177.300 -0.368 0.000 1.193 76 P CA 0.018 63.031 63.100 -0.146 0.000 0.763 76 P CB 0.473 32.115 31.700 -0.096 0.000 0.810 77 D N 2.576 122.701 120.400 -0.458 0.000 2.468 77 D HA 0.006 4.647 4.640 0.002 0.000 0.218 77 D C 0.783 176.788 176.300 -0.491 0.000 1.155 77 D CA -0.372 53.136 54.000 -0.820 0.000 0.924 77 D CB -0.091 40.396 40.800 -0.523 0.000 1.029 77 D HN 0.325 nan 8.370 nan 0.000 0.515 78 Y N 3.781 123.669 120.300 -0.687 0.000 2.151 78 Y HA -0.285 4.267 4.550 0.003 0.000 0.284 78 Y C 1.172 176.649 175.900 -0.706 0.000 1.166 78 Y CA 1.842 59.530 58.100 -0.687 0.000 1.163 78 Y CB -0.148 37.759 38.460 -0.922 0.000 0.974 78 Y HN 0.340 nan 8.280 nan 0.000 0.511 79 F N -0.065 119.691 119.950 -0.323 0.000 2.128 79 F HA -0.077 4.451 4.527 0.002 0.000 0.295 79 F C 2.330 178.061 175.800 -0.114 0.000 1.100 79 F CA 1.519 59.280 58.000 -0.399 0.000 1.260 79 F CB -0.702 38.050 39.000 -0.414 0.000 1.009 79 F HN -0.201 nan 8.300 nan 0.000 0.476 80 K N 0.182 120.632 120.400 0.083 0.000 2.097 80 K HA -0.179 4.142 4.320 0.002 0.000 0.205 80 K C 2.000 178.697 176.600 0.162 0.000 1.050 80 K CA 1.330 57.721 56.287 0.173 0.000 0.938 80 K CB -0.353 32.160 32.500 0.023 0.000 0.718 80 K HN 0.380 nan 8.250 nan 0.000 0.442 81 Q N 0.299 120.074 119.800 -0.042 0.000 2.226 81 Q HA -0.124 4.217 4.340 0.002 0.000 0.204 81 Q C 2.109 178.041 176.000 -0.113 0.000 0.975 81 Q CA 1.602 57.356 55.803 -0.081 0.000 0.866 81 Q CB -0.044 28.588 28.738 -0.175 0.000 0.915 81 Q HN 0.340 nan 8.270 nan 0.000 0.440 82 S N -0.320 115.247 115.700 -0.222 0.000 2.447 82 S HA -0.067 4.404 4.470 0.002 0.000 0.233 82 S C 0.478 174.886 174.600 -0.319 0.000 1.006 82 S CA 0.065 58.051 58.200 -0.355 0.000 0.957 82 S CB -0.222 62.678 63.200 -0.500 0.000 0.773 82 S HN 0.106 nan 8.310 nan 0.000 0.507 83 F N 2.803 122.792 119.950 0.064 0.000 2.410 83 F HA 0.365 4.892 4.527 0.000 0.000 0.334 83 F C -0.880 174.950 175.800 0.050 0.000 1.134 83 F CA -2.148 55.914 58.000 0.104 0.000 1.227 83 F CB 0.398 39.507 39.000 0.181 0.000 1.194 83 F HN -0.051 nan 8.300 nan 0.000 0.571 84 P HA -0.086 nan 4.420 nan 0.000 0.225 84 P C 0.666 178.088 177.300 0.204 0.000 1.156 84 P CA 1.138 64.412 63.100 0.290 0.000 0.787 84 P CB 0.230 32.024 31.700 0.158 0.000 0.802 85 E N 0.346 120.568 120.200 0.038 0.000 2.051 85 E HA 0.107 4.458 4.350 0.002 0.000 0.192 85 E C 1.458 177.989 176.600 -0.114 0.000 0.991 85 E CA 1.464 57.849 56.400 -0.026 0.000 0.799 85 E CB -0.822 28.846 29.700 -0.053 0.000 0.748 85 E HN 0.346 nan 8.360 nan 0.000 0.449 86 G N -0.850 107.709 108.800 -0.400 0.000 2.548 86 G HA2 -0.099 3.862 3.960 0.002 0.000 0.208 86 G HA3 -0.099 3.862 3.960 0.002 0.000 0.208 86 G C -0.941 173.809 174.900 -0.249 0.000 1.308 86 G CA -0.447 44.248 45.100 -0.676 0.000 0.924 86 G HN 0.373 nan 8.290 nan 0.000 0.540 87 Y N -2.328 117.837 120.300 -0.225 0.000 2.655 87 Y HA 0.870 5.420 4.550 0.001 0.000 0.336 87 Y C 0.251 176.214 175.900 0.106 0.000 1.154 87 Y CA -0.329 57.750 58.100 -0.036 0.000 1.055 87 Y CB 1.184 39.661 38.460 0.028 0.000 1.295 87 Y HN 1.428 nan 8.280 nan 0.000 0.465 88 T N -1.340 113.346 114.554 0.220 0.000 2.926 88 T HA 0.778 5.129 4.350 0.002 0.000 0.289 88 T C -1.214 173.732 174.700 0.410 0.000 1.054 88 T CA -0.650 61.515 62.100 0.108 0.000 1.015 88 T CB 2.228 71.109 68.868 0.021 0.000 1.167 88 T HN 1.229 nan 8.240 nan 0.000 0.526 89 W N -0.858 120.515 121.300 0.121 0.000 3.074 89 W HA 0.736 5.396 4.660 0.001 0.000 0.332 89 W C -1.514 174.972 176.519 -0.056 0.000 1.253 89 W CA -0.905 56.473 57.345 0.055 0.000 1.180 89 W CB 0.953 30.486 29.460 0.121 0.000 1.445 89 W HN 0.615 nan 8.180 nan 0.000 0.573 90 E N 1.809 122.128 120.200 0.199 0.000 2.293 90 E HA 0.539 4.890 4.350 0.002 0.000 0.270 90 E C -1.285 175.388 176.600 0.121 0.000 0.879 90 E CA -1.070 55.374 56.400 0.074 0.000 0.756 90 E CB 3.660 33.355 29.700 -0.008 0.000 1.208 90 E HN 0.508 nan 8.360 nan 0.000 0.428 91 R N 0.739 121.304 120.500 0.107 0.000 2.626 91 R HA 0.395 4.736 4.340 0.002 0.000 0.274 91 R C -1.264 174.996 176.300 -0.066 0.000 1.031 91 R CA -0.367 55.738 56.100 0.009 0.000 0.898 91 R CB 1.566 31.913 30.300 0.078 0.000 1.222 91 R HN 0.654 nan 8.270 nan 0.000 0.455 92 S N 4.092 119.718 115.700 -0.123 0.000 2.503 92 S HA 0.571 5.042 4.470 0.002 0.000 0.301 92 S C -0.238 174.215 174.600 -0.245 0.000 1.087 92 S CA -0.942 57.178 58.200 -0.133 0.000 1.042 92 S CB 1.615 64.768 63.200 -0.078 0.000 1.043 92 S HN 0.569 nan 8.310 nan 0.000 0.489 93 M N 3.535 122.984 119.600 -0.253 0.000 2.043 93 M HA 0.359 4.840 4.480 0.002 0.000 0.322 93 M C -0.899 175.247 176.300 -0.257 0.000 0.962 93 M CA -0.414 54.656 55.300 -0.383 0.000 0.927 93 M CB 1.234 33.591 32.600 -0.405 0.000 1.466 93 M HN 0.637 nan 8.290 nan 0.000 0.412 94 N N 4.313 122.865 118.700 -0.246 0.000 2.609 94 N HA 0.363 5.104 4.740 0.002 0.000 0.234 94 N C -1.161 174.243 175.510 -0.176 0.000 1.001 94 N CA -0.129 52.847 53.050 -0.122 0.000 0.926 94 N CB 0.851 39.309 38.487 -0.048 0.000 1.130 94 N HN 0.393 nan 8.380 nan 0.000 0.510 95 F N 1.085 121.022 119.950 -0.021 0.000 2.410 95 F HA 0.060 4.588 4.527 0.002 0.000 0.334 95 F C 2.192 177.951 175.800 -0.068 0.000 1.134 95 F CA -0.555 57.390 58.000 -0.092 0.000 1.227 95 F CB 0.967 39.917 39.000 -0.084 0.000 1.194 95 F HN 0.451 nan 8.300 nan 0.000 0.571 96 E N -0.134 120.111 120.200 0.076 0.000 2.333 96 E HA -0.207 4.144 4.350 0.002 0.000 0.198 96 E C 0.487 177.185 176.600 0.163 0.000 1.007 96 E CA 1.420 57.879 56.400 0.097 0.000 0.845 96 E CB -0.429 29.325 29.700 0.091 0.000 0.766 96 E HN 0.702 nan 8.360 nan 0.000 0.507 97 D N -0.524 120.030 120.400 0.257 0.000 2.342 97 D HA 0.142 4.783 4.640 0.002 0.000 0.221 97 D C 1.262 177.636 176.300 0.123 0.000 1.101 97 D CA 0.312 54.439 54.000 0.212 0.000 0.837 97 D CB 0.531 41.495 40.800 0.274 0.000 0.938 97 D HN 0.317 nan 8.370 nan 0.000 0.508 98 G N -0.434 108.427 108.800 0.103 0.000 2.195 98 G HA2 -0.179 3.782 3.960 0.002 0.000 0.246 98 G HA3 -0.179 3.782 3.960 0.002 0.000 0.246 98 G C 0.578 175.468 174.900 -0.018 0.000 0.984 98 G CA 0.021 45.144 45.100 0.039 0.000 0.633 98 G HN 0.822 nan 8.290 nan 0.000 0.525 99 A N -0.341 122.443 122.820 -0.059 0.000 2.483 99 A HA 0.640 4.961 4.320 0.002 0.000 0.238 99 A C 0.292 177.805 177.584 -0.118 0.000 1.070 99 A CA 0.899 52.723 52.037 -0.355 0.000 0.770 99 A CB 0.910 19.339 19.000 -0.952 0.000 1.008 99 A HN 1.285 nan 8.150 nan 0.000 0.497 100 V N 1.374 121.160 119.914 -0.213 0.000 2.760 100 V HA 0.381 4.502 4.120 0.002 0.000 0.309 100 V C -0.475 175.611 176.094 -0.013 0.000 1.077 100 V CA -0.604 61.682 62.300 -0.024 0.000 0.910 100 V CB 1.675 33.477 31.823 -0.035 0.000 1.008 100 V HN 1.065 nan 8.190 nan 0.000 0.424 101 C N 2.941 122.311 119.300 0.117 0.000 2.417 101 C HA 0.825 5.286 4.460 0.002 0.000 0.324 101 C C 0.505 175.511 174.990 0.026 0.000 1.240 101 C CA -0.554 58.534 59.018 0.116 0.000 1.632 101 C CB 1.509 29.398 27.740 0.250 0.000 2.241 101 C HN 0.989 nan 8.230 nan 0.000 0.499 102 T N 0.396 114.958 114.554 0.013 0.000 2.807 102 T HA 0.797 5.148 4.350 0.002 0.000 0.279 102 T C -0.848 173.842 174.700 -0.017 0.000 0.993 102 T CA -0.476 61.615 62.100 -0.015 0.000 0.970 102 T CB 1.092 69.947 68.868 -0.022 0.000 0.950 102 T HN 0.460 nan 8.240 nan 0.000 0.441 103 V N 2.660 122.557 119.914 -0.028 0.000 2.789 103 V HA 0.845 4.966 4.120 0.002 0.000 0.311 103 V C -0.085 175.915 176.094 -0.157 0.000 1.073 103 V CA -0.911 61.353 62.300 -0.059 0.000 0.921 103 V CB 1.955 33.806 31.823 0.046 0.000 1.009 103 V HN 1.267 nan 8.190 nan 0.000 0.426 104 S N 2.717 118.242 115.700 -0.292 0.000 2.570 104 S HA 0.820 5.291 4.470 0.002 0.000 0.286 104 S C -1.009 173.203 174.600 -0.646 0.000 1.099 104 S CA -0.812 57.142 58.200 -0.409 0.000 0.913 104 S CB 2.173 65.238 63.200 -0.226 0.000 1.085 104 S HN 0.937 nan 8.310 nan 0.000 0.480 105 N N 0.015 118.219 118.700 -0.827 0.000 2.264 105 N HA 0.509 5.250 4.740 0.002 0.000 0.288 105 N C -2.397 172.827 175.510 -0.477 0.000 1.094 105 N CA -0.456 52.090 53.050 -0.841 0.000 0.817 105 N CB 2.318 39.737 38.487 -1.779 0.000 1.604 105 N HN 0.806 nan 8.380 nan 0.000 0.473 106 D N 0.770 121.012 120.400 -0.263 0.000 2.375 106 D HA 0.494 5.135 4.640 0.002 0.000 0.247 106 D C -1.385 174.881 176.300 -0.056 0.000 1.061 106 D CA -0.368 53.543 54.000 -0.148 0.000 0.834 106 D CB 1.337 42.097 40.800 -0.066 0.000 1.247 106 D HN 0.371 nan 8.370 nan 0.000 0.489 107 S N 1.691 117.318 115.700 -0.123 0.000 2.498 107 S HA 0.656 5.127 4.470 0.002 0.000 0.317 107 S C -0.769 173.936 174.600 0.174 0.000 1.090 107 S CA -0.822 57.420 58.200 0.070 0.000 1.089 107 S CB 1.268 64.342 63.200 -0.210 0.000 0.997 107 S HN 0.550 nan 8.310 nan 0.000 0.470 108 S N 2.749 118.656 115.700 0.346 0.000 2.740 108 S HA 0.840 5.311 4.470 0.002 0.000 0.300 108 S C -0.836 174.062 174.600 0.496 0.000 1.147 108 S CA -0.827 57.606 58.200 0.388 0.000 0.871 108 S CB 1.202 64.521 63.200 0.197 0.000 1.173 108 S HN 0.658 nan 8.310 nan 0.000 0.510 109 I N 0.516 121.307 120.570 0.369 0.000 2.730 109 I HA 0.565 4.736 4.170 0.002 0.000 0.298 109 I C -1.867 174.285 176.117 0.058 0.000 1.089 109 I CA -0.622 60.769 61.300 0.151 0.000 1.041 109 I CB 2.244 40.285 38.000 0.070 0.000 1.235 109 I HN 0.902 nan 8.210 nan 0.000 0.423 110 Q N 5.742 125.525 119.800 -0.028 0.000 2.695 110 Q HA 0.563 4.904 4.340 0.002 0.000 0.246 110 Q C -0.086 175.873 176.000 -0.068 0.000 0.961 110 Q CA 0.267 56.059 55.803 -0.019 0.000 0.708 110 Q CB 1.304 30.049 28.738 0.011 0.000 1.282 110 Q HN 0.993 nan 8.270 nan 0.000 0.482 111 G N 3.468 112.227 108.800 -0.068 0.000 2.602 111 G HA2 -0.391 3.570 3.960 0.002 0.000 0.310 111 G HA3 -0.391 3.570 3.960 0.002 0.000 0.310 111 G C 0.354 175.161 174.900 -0.156 0.000 1.183 111 G CA 0.314 45.365 45.100 -0.082 0.000 0.979 111 G HN 0.603 nan 8.290 nan 0.000 0.545 112 N N 0.639 119.252 118.700 -0.144 0.000 2.327 112 N HA 0.346 5.087 4.740 0.002 0.000 0.231 112 N C -0.516 174.844 175.510 -0.250 0.000 1.130 112 N CA 0.749 53.682 53.050 -0.194 0.000 0.845 112 N CB -0.000 38.427 38.487 -0.100 0.000 1.073 112 N HN 0.717 nan 8.380 nan 0.000 0.496 113 C N 0.686 119.813 119.300 -0.288 0.000 2.481 113 C HA 0.522 4.983 4.460 0.002 0.000 0.324 113 C C -0.714 174.116 174.990 -0.266 0.000 1.170 113 C CA -1.072 57.824 59.018 -0.202 0.000 1.361 113 C CB -0.812 26.889 27.740 -0.064 0.000 1.977 113 C HN 0.139 nan 8.230 nan 0.000 0.459 114 F N 5.169 125.077 119.950 -0.070 0.000 2.389 114 F HA 0.619 5.147 4.527 0.002 0.000 0.337 114 F C 0.671 176.311 175.800 -0.267 0.000 1.112 114 F CA -0.356 57.508 58.000 -0.226 0.000 1.192 114 F CB 0.726 39.475 39.000 -0.418 0.000 1.185 114 F HN 0.341 nan 8.300 nan 0.000 0.552 115 I N 3.095 123.664 120.570 -0.001 0.000 2.418 115 I HA 0.263 4.434 4.170 0.002 0.000 0.287 115 I C -1.331 174.813 176.117 0.045 0.000 1.008 115 I CA -0.869 60.437 61.300 0.011 0.000 1.104 115 I CB 1.170 39.264 38.000 0.156 0.000 1.264 115 I HN 0.330 nan 8.210 nan 0.000 0.438 116 Y N 4.355 124.796 120.300 0.235 0.000 2.341 116 Y HA 0.414 4.965 4.550 0.002 0.000 0.337 116 Y C 0.180 176.183 175.900 0.173 0.000 1.014 116 Y CA -1.357 56.833 58.100 0.149 0.000 1.111 116 Y CB 1.046 39.585 38.460 0.131 0.000 1.194 116 Y HN 0.447 nan 8.280 nan 0.000 0.462 117 N N 2.606 121.454 118.700 0.246 0.000 2.483 117 N HA 0.422 5.163 4.740 0.002 0.000 0.267 117 N C -1.955 173.559 175.510 0.008 0.000 0.998 117 N CA -0.248 52.898 53.050 0.160 0.000 0.918 117 N CB 1.669 40.212 38.487 0.094 0.000 1.215 117 N HN 0.528 nan 8.380 nan 0.000 0.500 118 V N 3.772 123.696 119.914 0.017 0.000 2.540 118 V HA 0.561 4.682 4.120 0.002 0.000 0.302 118 V C -1.005 175.037 176.094 -0.087 0.000 1.035 118 V CA -0.608 61.627 62.300 -0.108 0.000 0.873 118 V CB 1.366 33.137 31.823 -0.086 0.000 0.992 118 V HN 0.522 nan 8.190 nan 0.000 0.428 119 K N 6.594 126.908 120.400 -0.145 0.000 2.324 119 K HA 0.635 4.956 4.320 0.002 0.000 0.253 119 K C -1.180 175.361 176.600 -0.098 0.000 0.932 119 K CA -0.583 55.636 56.287 -0.113 0.000 0.799 119 K CB 2.810 35.248 32.500 -0.102 0.000 1.154 119 K HN 0.689 nan 8.250 nan 0.000 0.425 120 I N 0.665 121.193 120.570 -0.070 0.000 2.582 120 I HA 0.282 4.453 4.170 0.002 0.000 0.292 120 I C -1.332 174.791 176.117 0.010 0.000 1.066 120 I CA -0.295 61.002 61.300 -0.005 0.000 1.053 120 I CB 2.022 40.071 38.000 0.082 0.000 1.241 120 I HN 0.554 nan 8.210 nan 0.000 0.421 121 S N 4.838 120.555 115.700 0.028 0.000 2.605 121 S HA 0.817 5.288 4.470 0.002 0.000 0.308 121 S C -0.572 174.067 174.600 0.064 0.000 1.113 121 S CA -0.378 57.848 58.200 0.043 0.000 1.049 121 S CB 1.210 64.422 63.200 0.020 0.000 1.001 121 S HN 0.877 nan 8.310 nan 0.000 0.480 122 G N 3.297 112.153 108.800 0.092 0.000 2.530 122 G HA2 0.666 4.627 3.960 0.002 0.000 0.316 122 G HA3 0.666 4.627 3.960 0.002 0.000 0.316 122 G C -1.293 173.649 174.900 0.070 0.000 1.298 122 G CA -0.586 44.598 45.100 0.140 0.000 0.948 122 G HN 0.656 nan 8.290 nan 0.000 0.486 123 E N 0.461 120.611 120.200 -0.083 0.000 2.367 123 E HA 0.311 4.662 4.350 0.002 0.000 0.273 123 E C -0.413 176.033 176.600 -0.257 0.000 0.903 123 E CA -1.053 55.291 56.400 -0.093 0.000 0.764 123 E CB 2.096 31.765 29.700 -0.052 0.000 1.252 123 E HN 0.627 nan 8.360 nan 0.000 0.446 124 N N 0.314 118.935 118.700 -0.130 0.000 2.758 124 N HA -0.200 4.541 4.740 0.002 0.000 0.248 124 N C -1.100 174.287 175.510 -0.206 0.000 1.076 124 N CA 0.142 53.118 53.050 -0.124 0.000 0.696 124 N CB -1.317 37.108 38.487 -0.103 0.000 0.979 124 N HN 0.279 nan 8.380 nan 0.000 0.550 125 F N 0.740 120.661 119.950 -0.047 0.000 2.504 125 F HA 0.241 4.768 4.527 0.001 0.000 0.369 125 F C -1.463 174.306 175.800 -0.052 0.000 1.082 125 F CA -1.915 56.038 58.000 -0.079 0.000 1.216 125 F CB 0.247 39.162 39.000 -0.143 0.000 1.108 125 F HN -0.093 nan 8.300 nan 0.000 0.554 126 P HA 0.033 nan 4.420 nan 0.000 0.264 126 P C -2.028 175.296 177.300 0.041 0.000 1.193 126 P CA -0.869 62.265 63.100 0.055 0.000 0.763 126 P CB 0.399 32.120 31.700 0.035 0.000 0.810 127 P HA -0.183 nan 4.420 nan 0.000 0.217 127 P C 0.627 177.920 177.300 -0.011 0.000 1.148 127 P CA 1.597 64.706 63.100 0.015 0.000 0.834 127 P CB 0.009 31.718 31.700 0.015 0.000 0.783 128 N N -1.441 117.249 118.700 -0.016 0.000 2.214 128 N HA 0.109 4.850 4.740 0.002 0.000 0.214 128 N C 0.946 176.420 175.510 -0.059 0.000 1.132 128 N CA 0.182 53.211 53.050 -0.034 0.000 0.856 128 N CB 0.423 38.895 38.487 -0.024 0.000 1.020 128 N HN 0.088 nan 8.380 nan 0.000 0.509 129 G N 1.438 110.197 108.800 -0.069 0.000 2.580 129 G HA2 0.210 4.171 3.960 0.002 0.000 0.278 129 G HA3 0.210 4.171 3.960 0.002 0.000 0.278 129 G C -1.335 173.441 174.900 -0.206 0.000 1.212 129 G CA -0.825 44.195 45.100 -0.133 0.000 0.939 129 G HN -0.079 nan 8.290 nan 0.000 0.513 130 P HA -0.068 nan 4.420 nan 0.000 0.221 130 P C 1.870 178.972 177.300 -0.330 0.000 1.150 130 P CA 0.482 63.375 63.100 -0.346 0.000 0.800 130 P CB 0.178 31.590 31.700 -0.480 0.000 0.787 131 V N 0.012 119.702 119.914 -0.374 0.000 2.283 131 V HA -0.179 3.942 4.120 0.002 0.000 0.243 131 V C 2.616 178.534 176.094 -0.294 0.000 1.039 131 V CA 1.694 63.755 62.300 -0.399 0.000 1.016 131 V CB -1.054 30.343 31.823 -0.709 0.000 0.650 131 V HN 0.016 nan 8.190 nan 0.000 0.449 132 M N -0.578 118.898 119.600 -0.206 0.000 2.319 132 M HA -0.035 4.446 4.480 0.002 0.000 0.265 132 M C 1.844 178.073 176.300 -0.119 0.000 1.068 132 M CA 1.228 56.456 55.300 -0.120 0.000 1.118 132 M CB -0.964 31.608 32.600 -0.046 0.000 1.395 132 M HN 0.330 nan 8.290 nan 0.000 0.435 133 Q N 0.649 120.368 119.800 -0.134 0.000 2.320 133 Q HA 0.099 4.440 4.340 0.002 0.000 0.201 133 Q C -0.099 175.820 176.000 -0.135 0.000 0.910 133 Q CA 0.029 55.761 55.803 -0.118 0.000 0.946 133 Q CB 0.062 28.737 28.738 -0.105 0.000 1.062 133 Q HN 0.469 nan 8.270 nan 0.000 0.503 134 K N 0.891 121.187 120.400 -0.174 0.000 3.257 134 K HA -0.173 4.148 4.320 0.002 0.000 0.270 134 K C 0.260 176.768 176.600 -0.153 0.000 0.984 134 K CA 0.353 56.526 56.287 -0.191 0.000 0.739 134 K CB -0.556 31.824 32.500 -0.200 0.000 1.351 134 K HN 0.013 nan 8.250 nan 0.000 0.463 135 K N -0.012 120.290 120.400 -0.163 0.000 2.387 135 K HA 0.031 4.352 4.320 0.002 0.000 0.203 135 K C 0.618 177.130 176.600 -0.147 0.000 1.030 135 K CA 0.411 56.616 56.287 -0.137 0.000 1.099 135 K CB 0.851 33.270 32.500 -0.135 0.000 0.863 135 K HN 0.521 nan 8.250 nan 0.000 0.529 136 T N -1.111 113.342 114.554 -0.169 0.000 2.913 136 T HA 0.293 4.644 4.350 0.002 0.000 0.287 136 T C 0.482 175.108 174.700 -0.123 0.000 1.008 136 T CA -0.474 61.527 62.100 -0.165 0.000 1.067 136 T CB 1.487 70.234 68.868 -0.203 0.000 0.996 136 T HN 0.031 nan 8.240 nan 0.000 0.513 137 Q N 0.774 120.506 119.800 -0.112 0.000 2.215 137 Q HA 0.458 4.800 4.340 0.002 0.000 0.337 137 Q C 0.460 176.441 176.000 -0.032 0.000 0.887 137 Q CA -0.521 55.250 55.803 -0.053 0.000 1.134 137 Q CB 0.813 29.523 28.738 -0.046 0.000 1.303 137 Q HN 1.300 nan 8.270 nan 0.000 0.421 138 G N 0.477 109.230 108.800 -0.077 0.000 2.730 138 G HA2 -0.219 3.742 3.960 0.002 0.000 0.686 138 G HA3 -0.219 3.742 3.960 0.002 0.000 0.686 138 G C -1.157 173.708 174.900 -0.058 0.000 1.343 138 G CA -1.074 44.009 45.100 -0.028 0.000 0.826 138 G HN 0.252 nan 8.290 nan 0.000 0.582 139 W N 0.896 122.273 121.300 0.127 0.000 2.316 139 W HA 0.561 5.222 4.660 0.002 0.000 0.321 139 W C 0.895 177.465 176.519 0.084 0.000 1.203 139 W CA -0.547 56.862 57.345 0.106 0.000 1.214 139 W CB 0.740 30.244 29.460 0.072 0.000 1.169 139 W HN 0.481 nan 8.180 nan 0.000 0.561 140 E N 2.731 123.133 120.200 0.337 0.000 2.398 140 E HA 0.090 4.441 4.350 0.002 0.000 0.263 140 E C -1.970 174.716 176.600 0.143 0.000 1.046 140 E CA -1.592 54.933 56.400 0.208 0.000 0.908 140 E CB -0.215 29.580 29.700 0.157 0.000 0.963 140 E HN 0.001 nan 8.360 nan 0.000 0.431 141 P HA -0.056 nan 4.420 nan 0.000 0.265 141 P C -0.677 176.616 177.300 -0.012 0.000 1.187 141 P CA 0.472 63.589 63.100 0.029 0.000 0.766 141 P CB 0.523 32.236 31.700 0.023 0.000 0.820 142 S N 0.586 116.246 115.700 -0.066 0.000 2.627 142 S HA 0.731 5.202 4.470 0.002 0.000 0.283 142 S C -0.903 173.615 174.600 -0.136 0.000 1.127 142 S CA -0.705 57.423 58.200 -0.120 0.000 0.863 142 S CB 1.432 64.500 63.200 -0.220 0.000 1.121 142 S HN 0.226 nan 8.310 nan 0.000 0.479 143 T N 1.416 115.879 114.554 -0.152 0.000 2.864 143 T HA 0.425 4.776 4.350 0.002 0.000 0.299 143 T C -0.826 173.747 174.700 -0.213 0.000 1.011 143 T CA -0.454 61.556 62.100 -0.151 0.000 0.975 143 T CB 1.094 69.903 68.868 -0.100 0.000 0.962 143 T HN 0.721 nan 8.240 nan 0.000 0.448 144 E N 3.104 123.170 120.200 -0.222 0.000 2.283 144 E HA 0.285 4.636 4.350 0.002 0.000 0.278 144 E C -0.398 176.077 176.600 -0.209 0.000 1.027 144 E CA -0.685 55.570 56.400 -0.241 0.000 0.843 144 E CB 0.732 30.304 29.700 -0.213 0.000 1.062 144 E HN 0.433 nan 8.360 nan 0.000 0.401 145 R N 3.938 124.318 120.500 -0.200 0.000 2.338 145 R HA 0.440 4.781 4.340 0.002 0.000 0.317 145 R C -0.944 175.287 176.300 -0.115 0.000 0.968 145 R CA -0.725 55.292 56.100 -0.138 0.000 0.849 145 R CB 0.881 31.137 30.300 -0.072 0.000 1.128 145 R HN 0.347 nan 8.270 nan 0.000 0.448 146 L N 3.863 124.968 121.223 -0.196 0.000 2.354 146 L HA 0.656 4.997 4.340 0.002 0.000 0.269 146 L C -0.696 176.138 176.870 -0.059 0.000 1.005 146 L CA -0.690 54.005 54.840 -0.243 0.000 0.819 146 L CB 1.394 43.179 42.059 -0.456 0.000 1.311 146 L HN 0.547 nan 8.230 nan 0.000 0.423 147 F N -0.179 119.707 119.950 -0.107 0.000 2.645 147 F HA 0.937 5.465 4.527 0.002 0.000 0.310 147 F C -0.598 175.165 175.800 -0.062 0.000 1.102 147 F CA -1.459 56.512 58.000 -0.049 0.000 0.952 147 F CB 1.189 40.172 39.000 -0.029 0.000 1.326 147 F HN 0.518 nan 8.300 nan 0.000 0.456 148 A N 2.391 125.278 122.820 0.113 0.000 2.363 148 A HA 0.755 5.076 4.320 0.002 0.000 0.270 148 A C -0.408 177.240 177.584 0.107 0.000 1.121 148 A CA -0.648 51.386 52.037 -0.004 0.000 0.800 148 A CB 0.613 19.630 19.000 0.028 0.000 1.052 148 A HN 0.909 nan 8.150 nan 0.000 0.493 149 R N 2.680 123.179 120.500 -0.002 0.000 2.512 149 R HA 0.290 4.631 4.340 0.002 0.000 0.291 149 R C -1.367 174.943 176.300 0.017 0.000 1.097 149 R CA -0.433 55.706 56.100 0.065 0.000 0.940 149 R CB 0.727 31.083 30.300 0.092 0.000 1.198 149 R HN 0.814 nan 8.270 nan 0.000 0.429 150 D N 3.650 124.071 120.400 0.035 0.000 2.697 150 D HA -0.190 4.451 4.640 0.002 0.000 0.235 150 D C 0.812 177.129 176.300 0.030 0.000 1.167 150 D CA 2.040 56.058 54.000 0.029 0.000 0.656 150 D CB -0.939 39.877 40.800 0.027 0.000 1.025 150 D HN 1.097 nan 8.370 nan 0.000 0.419 151 G N -1.285 107.537 108.800 0.036 0.000 2.189 151 G HA2 -0.368 3.593 3.960 0.002 0.000 0.267 151 G HA3 -0.368 3.593 3.960 0.002 0.000 0.267 151 G C 0.431 175.396 174.900 0.108 0.000 0.975 151 G CA 0.896 46.042 45.100 0.076 0.000 0.644 151 G HN 0.479 nan 8.290 nan 0.000 0.537 152 M N -0.595 119.000 119.600 -0.008 0.000 2.654 152 M HA 0.737 5.218 4.480 0.002 0.000 0.310 152 M C -0.429 175.647 176.300 -0.374 0.000 1.211 152 M CA -1.072 54.165 55.300 -0.105 0.000 0.947 152 M CB 1.762 34.334 32.600 -0.047 0.000 1.647 152 M HN 0.009 nan 8.290 nan 0.000 0.481 153 L N 2.452 123.347 121.223 -0.546 0.000 2.296 153 L HA 0.519 4.860 4.340 0.002 0.000 0.286 153 L C -0.997 175.706 176.870 -0.279 0.000 1.023 153 L CA -0.330 54.204 54.840 -0.510 0.000 0.812 153 L CB 1.248 42.859 42.059 -0.746 0.000 1.223 153 L HN 0.433 nan 8.230 nan 0.000 0.421 154 I N 3.685 123.932 120.570 -0.538 0.000 2.354 154 I HA 0.549 4.720 4.170 0.002 0.000 0.292 154 I C 0.610 176.445 176.117 -0.470 0.000 0.989 154 I CA -0.471 60.467 61.300 -0.604 0.000 1.188 154 I CB 1.041 38.413 38.000 -1.046 0.000 1.342 154 I HN 0.620 nan 8.210 nan 0.000 0.457 155 G N 6.011 114.698 108.800 -0.188 0.000 2.448 155 G HA2 0.623 4.584 3.960 0.002 0.000 0.324 155 G HA3 0.623 4.584 3.960 0.002 0.000 0.324 155 G C -0.739 174.107 174.900 -0.090 0.000 1.203 155 G CA -0.532 44.526 45.100 -0.069 0.000 0.954 155 G HN 0.580 nan 8.290 nan 0.000 0.480 156 N N 0.830 119.462 118.700 -0.113 0.000 2.235 156 N HA 0.467 5.208 4.740 0.002 0.000 0.293 156 N C -2.079 173.186 175.510 -0.409 0.000 1.083 156 N CA -0.553 52.390 53.050 -0.179 0.000 0.801 156 N CB 3.083 41.507 38.487 -0.104 0.000 1.559 156 N HN 0.471 nan 8.380 nan 0.000 0.472 157 D N 1.135 121.234 120.400 -0.502 0.000 2.966 157 D HA 0.221 4.862 4.640 0.002 0.000 0.222 157 D C -1.397 174.555 176.300 -0.580 0.000 1.292 157 D CA -0.279 53.344 54.000 -0.628 0.000 0.907 157 D CB 0.969 41.486 40.800 -0.472 0.000 1.621 157 D HN 0.251 nan 8.370 nan 0.000 0.557 158 Y N 3.028 123.227 120.300 -0.168 0.000 2.595 158 Y HA 0.388 4.940 4.550 0.002 0.000 0.336 158 Y C 0.671 176.469 175.900 -0.170 0.000 0.996 158 Y CA -0.672 57.349 58.100 -0.132 0.000 1.260 158 Y CB 0.409 38.823 38.460 -0.077 0.000 1.108 158 Y HN 0.141 nan 8.280 nan 0.000 0.509 159 M N 2.261 121.792 119.600 -0.115 0.000 2.444 159 M HA 0.782 5.263 4.480 0.002 0.000 0.319 159 M C -0.236 176.156 176.300 0.153 0.000 1.183 159 M CA -0.737 54.468 55.300 -0.159 0.000 1.032 159 M CB 1.890 34.064 32.600 -0.709 0.000 1.569 159 M HN 0.582 nan 8.290 nan 0.000 0.468 160 A N 2.744 125.752 122.820 0.314 0.000 2.408 160 A HA 0.709 5.030 4.320 0.002 0.000 0.295 160 A C -1.255 176.545 177.584 0.359 0.000 1.040 160 A CA -0.656 51.562 52.037 0.302 0.000 0.707 160 A CB 1.162 20.263 19.000 0.167 0.000 1.235 160 A HN 0.819 nan 8.150 nan 0.000 0.418 161 L N 2.558 123.871 121.223 0.149 0.000 2.292 161 L HA 0.343 4.684 4.340 0.002 0.000 0.284 161 L C 0.409 177.307 176.870 0.046 0.000 1.065 161 L CA -0.476 54.299 54.840 -0.109 0.000 0.806 161 L CB 1.436 43.325 42.059 -0.283 0.000 1.175 161 L HN 0.721 nan 8.230 nan 0.000 0.431 162 K N 3.716 124.085 120.400 -0.052 0.000 2.295 162 K HA 0.472 4.793 4.320 0.002 0.000 0.270 162 K C -0.840 175.649 176.600 -0.185 0.000 1.011 162 K CA -0.202 55.950 56.287 -0.225 0.000 0.953 162 K CB 0.801 33.216 32.500 -0.141 0.000 0.956 162 K HN 0.414 nan 8.250 nan 0.000 0.477 163 L N 1.514 122.601 121.223 -0.228 0.000 2.354 163 L HA 0.292 4.633 4.340 0.002 0.000 0.269 163 L C 0.137 176.932 176.870 -0.124 0.000 1.005 163 L CA -0.901 53.849 54.840 -0.149 0.000 0.819 163 L CB 1.839 43.826 42.059 -0.120 0.000 1.311 163 L HN 0.675 nan 8.230 nan 0.000 0.423 164 E N 1.130 121.272 120.200 -0.097 0.000 2.558 164 E HA 0.145 4.496 4.350 0.002 0.000 0.255 164 E C 0.928 177.490 176.600 -0.064 0.000 0.968 164 E CA 1.206 57.564 56.400 -0.070 0.000 0.939 164 E CB 0.351 30.013 29.700 -0.063 0.000 0.921 164 E HN 0.805 nan 8.360 nan 0.000 0.477 165 G N 2.849 111.619 108.800 -0.051 0.000 2.232 165 G HA2 -0.264 3.697 3.960 0.002 0.000 0.226 165 G HA3 -0.264 3.697 3.960 0.002 0.000 0.226 165 G C 0.839 175.715 174.900 -0.040 0.000 0.996 165 G CA 0.130 45.206 45.100 -0.039 0.000 0.626 165 G HN 1.505 nan 8.290 nan 0.000 0.509 166 G N -0.977 107.782 108.800 -0.068 0.000 2.201 166 G HA2 0.272 4.233 3.960 0.002 0.000 0.212 166 G HA3 0.272 4.233 3.960 0.002 0.000 0.212 166 G C 1.455 176.298 174.900 -0.096 0.000 0.994 166 G CA 0.965 46.022 45.100 -0.071 0.000 0.644 166 G HN 2.039 nan 8.290 nan 0.000 0.508 167 G N -0.853 107.893 108.800 -0.090 0.000 2.588 167 G HA2 0.584 4.545 3.960 0.002 0.000 0.278 167 G HA3 0.584 4.545 3.960 0.002 0.000 0.278 167 G C -0.491 174.286 174.900 -0.204 0.000 1.307 167 G CA -0.140 44.937 45.100 -0.038 0.000 1.016 167 G HN 0.539 nan 8.290 nan 0.000 0.503 168 H N -2.616 116.500 119.070 0.078 0.000 2.895 168 H HA 0.460 5.017 4.556 0.002 0.000 0.373 168 H C -1.725 173.717 175.328 0.191 0.000 1.174 168 H CA -0.405 55.709 56.048 0.111 0.000 1.144 168 H CB 2.310 32.127 29.762 0.091 0.000 1.793 168 H HN 0.470 nan 8.280 nan 0.000 0.551 169 Y N 2.631 123.036 120.300 0.176 0.000 2.363 169 Y HA 0.408 4.959 4.550 0.002 0.000 0.325 169 Y C -1.709 174.329 175.900 0.230 0.000 0.984 169 Y CA -0.920 57.277 58.100 0.163 0.000 1.248 169 Y CB 0.410 38.932 38.460 0.104 0.000 1.116 169 Y HN 0.485 nan 8.280 nan 0.000 0.470 170 L N 5.613 126.853 121.223 0.028 0.000 2.399 170 L HA 0.581 4.922 4.340 0.002 0.000 0.266 170 L C -0.407 176.397 176.870 -0.110 0.000 1.114 170 L CA -0.832 54.011 54.840 0.006 0.000 0.804 170 L CB 1.372 43.456 42.059 0.041 0.000 1.146 170 L HN 0.772 nan 8.230 nan 0.000 0.451 171 C N 2.361 121.637 119.300 -0.041 0.000 2.716 171 C HA 0.221 4.682 4.460 0.002 0.000 0.366 171 C C -0.268 174.729 174.990 0.012 0.000 1.073 171 C CA -0.680 58.239 59.018 -0.166 0.000 1.260 171 C CB 1.259 28.816 27.740 -0.305 0.000 1.755 171 C HN 0.925 nan 8.230 nan 0.000 0.475 172 E N 4.276 124.490 120.200 0.023 0.000 2.152 172 E HA 0.410 4.761 4.350 0.002 0.000 0.285 172 E C -1.111 175.609 176.600 0.201 0.000 1.043 172 E CA -0.268 56.218 56.400 0.144 0.000 0.839 172 E CB 0.493 30.270 29.700 0.129 0.000 1.069 172 E HN 0.533 nan 8.360 nan 0.000 0.399 173 F N 3.760 123.625 119.950 -0.141 0.000 2.404 173 F HA 0.359 4.887 4.527 0.001 0.000 0.345 173 F C 0.240 175.955 175.800 -0.142 0.000 1.110 173 F CA -0.710 57.184 58.000 -0.178 0.000 1.130 173 F CB 1.242 40.097 39.000 -0.241 0.000 1.129 173 F HN 0.270 nan 8.300 nan 0.000 0.500 174 K N 2.293 122.693 120.400 -0.001 0.000 2.426 174 K HA 0.640 4.961 4.320 0.002 0.000 0.254 174 K C -1.042 175.489 176.600 -0.116 0.000 0.936 174 K CA -0.669 55.593 56.287 -0.041 0.000 0.801 174 K CB 2.208 34.693 32.500 -0.024 0.000 1.139 174 K HN 0.474 nan 8.250 nan 0.000 0.424 175 S N 0.967 116.561 115.700 -0.177 0.000 2.536 175 S HA 0.506 4.977 4.470 0.002 0.000 0.287 175 S C -0.888 173.441 174.600 -0.451 0.000 1.101 175 S CA -0.721 57.263 58.200 -0.360 0.000 0.950 175 S CB 2.012 64.896 63.200 -0.526 0.000 1.056 175 S HN 0.464 nan 8.310 nan 0.000 0.481 176 T N 3.027 117.307 114.554 -0.457 0.000 2.840 176 T HA 0.503 4.854 4.350 0.002 0.000 0.287 176 T C -1.480 173.029 174.700 -0.317 0.000 0.991 176 T CA -0.340 61.555 62.100 -0.342 0.000 0.964 176 T CB 0.297 69.077 68.868 -0.146 0.000 0.954 176 T HN 0.438 nan 8.240 nan 0.000 0.438 177 Y N 1.848 122.200 120.300 0.086 0.000 2.341 177 Y HA 0.568 5.118 4.550 0.001 0.000 0.337 177 Y C 0.534 176.575 175.900 0.235 0.000 1.014 177 Y CA -1.007 57.247 58.100 0.256 0.000 1.111 177 Y CB 1.417 40.033 38.460 0.261 0.000 1.194 177 Y HN 0.365 nan 8.280 nan 0.000 0.462 178 K N 2.721 123.417 120.400 0.494 0.000 2.621 178 K HA 0.707 5.028 4.320 0.002 0.000 0.233 178 K C -0.753 176.024 176.600 0.296 0.000 0.972 178 K CA -0.523 55.971 56.287 0.345 0.000 0.988 178 K CB 0.694 33.314 32.500 0.200 0.000 1.187 178 K HN 0.875 nan 8.250 nan 0.000 0.471 179 A N 3.227 126.136 122.820 0.147 0.000 2.520 179 A HA 0.063 4.384 4.320 0.002 0.000 0.235 179 A C 0.537 178.093 177.584 -0.046 0.000 1.065 179 A CA 0.235 52.187 52.037 -0.140 0.000 0.764 179 A CB 0.321 18.967 19.000 -0.590 0.000 1.002 179 A HN 0.889 nan 8.150 nan 0.000 0.502 180 K N 0.237 120.597 120.400 -0.067 0.000 2.432 180 K HA -0.018 4.303 4.320 0.002 0.000 0.196 180 K C 0.341 176.908 176.600 -0.054 0.000 1.038 180 K CA 1.219 57.480 56.287 -0.044 0.000 0.986 180 K CB -0.054 32.419 32.500 -0.045 0.000 0.782 180 K HN 0.783 nan 8.250 nan 0.000 0.485 181 K N 0.334 120.680 120.400 -0.090 0.000 2.443 181 K HA 0.423 4.744 4.320 0.002 0.000 0.251 181 K C -3.083 173.460 176.600 -0.095 0.000 0.972 181 K CA -2.348 53.894 56.287 -0.076 0.000 0.833 181 K CB 1.266 33.722 32.500 -0.072 0.000 1.317 181 K HN -0.353 nan 8.250 nan 0.000 0.441 182 P HA 0.027 nan 4.420 nan 0.000 0.268 182 P C -0.704 176.545 177.300 -0.085 0.000 1.204 182 P CA -0.560 62.508 63.100 -0.053 0.000 0.768 182 P CB 0.834 32.520 31.700 -0.022 0.000 0.842 183 V N 0.673 120.527 119.914 -0.101 0.000 3.126 183 V HA 0.585 4.706 4.120 0.002 0.000 0.314 183 V C -0.056 176.008 176.094 -0.051 0.000 1.138 183 V CA -1.547 60.678 62.300 -0.126 0.000 1.034 183 V CB 1.893 33.542 31.823 -0.289 0.000 1.075 183 V HN 0.263 nan 8.190 nan 0.000 0.442 184 R N 2.178 122.647 120.500 -0.052 0.000 2.449 184 R HA 0.386 4.727 4.340 0.002 0.000 0.296 184 R C -0.328 175.974 176.300 0.004 0.000 1.047 184 R CA -0.233 55.854 56.100 -0.021 0.000 1.018 184 R CB 0.344 30.627 30.300 -0.030 0.000 0.962 184 R HN 0.593 nan 8.270 nan 0.000 0.428 185 M N 5.135 124.751 119.600 0.027 0.000 2.216 185 M HA 0.277 4.758 4.480 0.002 0.000 0.356 185 M C -1.825 174.484 176.300 0.015 0.000 1.205 185 M CA -2.699 52.626 55.300 0.041 0.000 1.122 185 M CB 0.576 33.201 32.600 0.041 0.000 1.571 185 M HN 0.396 nan 8.290 nan 0.000 0.464 186 P HA 0.349 nan 4.420 nan 0.000 0.278 186 P C 0.042 177.393 177.300 0.085 0.000 1.258 186 P CA -0.286 62.815 63.100 0.002 0.000 0.811 186 P CB 0.726 32.369 31.700 -0.094 0.000 1.063 187 G N 0.890 109.760 108.800 0.117 0.000 2.535 187 G HA2 0.235 4.196 3.960 0.002 0.000 0.282 187 G HA3 0.235 4.196 3.960 0.002 0.000 0.282 187 G C -0.239 174.827 174.900 0.276 0.000 1.350 187 G CA -0.887 44.312 45.100 0.164 0.000 1.039 187 G HN 0.417 nan 8.290 nan 0.000 0.509 188 R N 0.905 121.545 120.500 0.234 0.000 2.484 188 R HA 0.218 4.559 4.340 0.002 0.000 0.293 188 R C 0.095 176.567 176.300 0.288 0.000 1.023 188 R CA 0.309 56.547 56.100 0.232 0.000 1.037 188 R CB 0.120 30.506 30.300 0.143 0.000 0.951 188 R HN 0.836 nan 8.270 nan 0.000 0.418 189 H N 0.214 119.333 119.070 0.082 0.000 2.933 189 H HA 0.463 5.020 4.556 0.002 0.000 0.310 189 H C -1.173 174.153 175.328 -0.003 0.000 1.351 189 H CA -1.160 54.905 56.048 0.029 0.000 1.137 189 H CB 1.543 31.299 29.762 -0.011 0.000 1.853 189 H HN 0.522 nan 8.280 nan 0.000 0.539 190 E N 0.694 120.866 120.200 -0.047 0.000 2.340 190 E HA 0.515 4.866 4.350 0.002 0.000 0.273 190 E C -0.774 175.752 176.600 -0.123 0.000 0.891 190 E CA -0.808 55.516 56.400 -0.127 0.000 0.757 190 E CB 3.165 32.823 29.700 -0.070 0.000 1.231 190 E HN 0.382 nan 8.360 nan 0.000 0.439 191 I N 2.183 122.654 120.570 -0.165 0.000 2.382 191 I HA 0.214 4.385 4.170 0.002 0.000 0.286 191 I C -0.746 175.277 176.117 -0.156 0.000 1.002 191 I CA -0.834 60.360 61.300 -0.177 0.000 1.135 191 I CB 1.243 39.120 38.000 -0.206 0.000 1.288 191 I HN 0.289 nan 8.210 nan 0.000 0.448 192 D N 7.360 127.682 120.400 -0.129 0.000 2.308 192 D HA 0.393 5.034 4.640 0.002 0.000 0.251 192 D C -0.041 176.198 176.300 -0.102 0.000 1.127 192 D CA -0.018 53.920 54.000 -0.103 0.000 0.876 192 D CB 1.292 42.049 40.800 -0.073 0.000 1.176 192 D HN 0.368 nan 8.370 nan 0.000 0.446 193 R N 1.377 121.818 120.500 -0.099 0.000 2.744 193 R HA 0.468 4.809 4.340 0.002 0.000 0.279 193 R C -0.316 175.955 176.300 -0.049 0.000 0.977 193 R CA -0.938 55.111 56.100 -0.085 0.000 0.906 193 R CB 2.728 32.954 30.300 -0.124 0.000 1.197 193 R HN 0.248 nan 8.270 nan 0.000 0.463 194 K N 2.676 123.064 120.400 -0.019 0.000 2.426 194 K HA 0.424 4.745 4.320 0.002 0.000 0.254 194 K C -1.735 174.887 176.600 0.037 0.000 0.936 194 K CA -0.728 55.570 56.287 0.018 0.000 0.801 194 K CB 1.418 33.935 32.500 0.029 0.000 1.139 194 K HN 0.324 nan 8.250 nan 0.000 0.424 195 L N 3.587 124.856 121.223 0.076 0.000 2.381 195 L HA 0.573 4.914 4.340 0.002 0.000 0.274 195 L C -1.798 175.182 176.870 0.182 0.000 0.988 195 L CA -0.015 54.893 54.840 0.115 0.000 0.824 195 L CB 1.857 43.978 42.059 0.104 0.000 1.263 195 L HN 0.727 nan 8.230 nan 0.000 0.410 196 D N 3.747 124.248 120.400 0.168 0.000 2.879 196 D HA 0.320 4.961 4.640 0.002 0.000 0.236 196 D C -0.954 175.453 176.300 0.177 0.000 1.171 196 D CA -0.239 53.864 54.000 0.172 0.000 0.868 196 D CB 3.018 43.888 40.800 0.118 0.000 1.598 196 D HN 0.259 nan 8.370 nan 0.000 0.497 197 V N 2.271 122.306 119.914 0.201 0.000 2.446 197 V HA 0.055 4.176 4.120 0.002 0.000 0.276 197 V C 1.788 177.947 176.094 0.109 0.000 1.030 197 V CA 0.454 62.854 62.300 0.166 0.000 1.033 197 V CB 0.817 32.756 31.823 0.194 0.000 0.993 197 V HN 0.740 nan 8.190 nan 0.000 0.477 198 T N 0.694 115.286 114.554 0.063 0.000 3.031 198 T HA 0.132 4.483 4.350 0.002 0.000 0.254 198 T C 0.704 175.396 174.700 -0.014 0.000 1.060 198 T CA 0.578 62.694 62.100 0.027 0.000 1.135 198 T CB 0.231 69.107 68.868 0.015 0.000 0.896 198 T HN 0.805 nan 8.240 nan 0.000 0.472 199 S N 0.827 116.504 115.700 -0.038 0.000 2.615 199 S HA 0.594 5.065 4.470 0.002 0.000 0.269 199 S C -1.542 172.974 174.600 -0.140 0.000 1.161 199 S CA -1.032 57.091 58.200 -0.130 0.000 0.817 199 S CB 1.961 65.069 63.200 -0.153 0.000 1.131 199 S HN 0.885 nan 8.310 nan 0.000 0.467 200 H N -0.334 118.550 119.070 -0.311 0.000 3.068 200 H HA 0.465 5.022 4.556 0.002 0.000 0.342 200 H C -1.192 173.900 175.328 -0.393 0.000 1.284 200 H CA -0.770 55.011 56.048 -0.446 0.000 1.181 200 H CB 0.294 29.577 29.762 -0.799 0.000 1.898 200 H HN 0.798 nan 8.280 nan 0.000 0.540 201 N N 0.807 119.364 118.700 -0.238 0.000 2.326 201 N HA 0.046 4.787 4.740 0.002 0.000 0.239 201 N C 0.743 176.147 175.510 -0.176 0.000 1.301 201 N CA -0.426 52.499 53.050 -0.208 0.000 0.909 201 N CB 1.014 39.423 38.487 -0.130 0.000 1.156 201 N HN 0.656 nan 8.380 nan 0.000 0.462 202 R N -1.130 119.291 120.500 -0.132 0.000 2.189 202 R HA -0.092 4.249 4.340 0.002 0.000 0.223 202 R C -0.076 176.224 176.300 0.001 0.000 1.092 202 R CA 1.450 57.506 56.100 -0.073 0.000 0.989 202 R CB -0.362 29.901 30.300 -0.062 0.000 0.876 202 R HN 0.788 nan 8.270 nan 0.000 0.457 203 D N -1.978 118.422 120.400 -0.000 0.000 2.368 203 D HA -0.064 4.577 4.640 0.002 0.000 0.218 203 D C -0.426 175.958 176.300 0.140 0.000 1.112 203 D CA -0.544 53.497 54.000 0.068 0.000 0.834 203 D CB -0.292 40.526 40.800 0.031 0.000 0.953 203 D HN 0.118 nan 8.370 nan 0.000 0.505 204 Y N -0.093 120.163 120.300 -0.074 0.000 3.825 204 Y HA -0.308 4.242 4.550 0.001 0.000 0.221 204 Y C 1.632 177.431 175.900 -0.169 0.000 1.195 204 Y CA 0.986 58.967 58.100 -0.198 0.000 1.699 204 Y CB -2.633 35.671 38.460 -0.259 0.000 1.531 204 Y HN 0.329 nan 8.280 nan 0.000 0.640 205 T N -5.599 108.956 114.554 0.003 0.000 3.067 205 T HA 0.264 4.615 4.350 0.002 0.000 0.257 205 T C 0.635 175.320 174.700 -0.026 0.000 1.105 205 T CA 0.790 62.901 62.100 0.019 0.000 1.104 205 T CB 0.349 69.233 68.868 0.028 0.000 0.925 205 T HN 0.195 nan 8.240 nan 0.000 0.498 206 S N 0.411 116.051 115.700 -0.101 0.000 2.521 206 S HA 0.735 5.206 4.470 0.002 0.000 0.295 206 S C -1.049 173.407 174.600 -0.240 0.000 1.098 206 S CA -0.703 57.417 58.200 -0.134 0.000 0.999 206 S CB 2.310 65.453 63.200 -0.095 0.000 1.034 206 S HN 0.237 nan 8.310 nan 0.000 0.483 207 V N 2.488 122.229 119.914 -0.288 0.000 2.969 207 V HA 0.502 4.623 4.120 0.002 0.000 0.304 207 V C -1.010 174.956 176.094 -0.214 0.000 1.192 207 V CA -0.815 61.242 62.300 -0.405 0.000 0.962 207 V CB 2.305 33.501 31.823 -1.044 0.000 1.045 207 V HN 0.881 nan 8.190 nan 0.000 0.428 208 E N 2.609 122.725 120.200 -0.140 0.000 2.248 208 E HA 0.689 5.040 4.350 0.002 0.000 0.267 208 E C -1.397 175.210 176.600 0.012 0.000 0.877 208 E CA -0.758 55.613 56.400 -0.048 0.000 0.759 208 E CB 2.674 32.343 29.700 -0.051 0.000 1.182 208 E HN 0.714 nan 8.360 nan 0.000 0.418 209 Q N 0.820 120.661 119.800 0.069 0.000 2.451 209 Q HA 0.699 5.040 4.340 0.002 0.000 0.281 209 Q C -0.882 175.172 176.000 0.089 0.000 1.099 209 Q CA -1.080 54.795 55.803 0.120 0.000 0.806 209 Q CB 2.093 30.963 28.738 0.221 0.000 1.419 209 Q HN 0.715 nan 8.270 nan 0.000 0.427 210 C N -1.487 117.867 119.300 0.089 0.000 2.802 210 C HA 0.869 5.330 4.460 0.002 0.000 0.307 210 C C -0.737 174.294 174.990 0.068 0.000 1.222 210 C CA -0.549 58.505 59.018 0.061 0.000 1.580 210 C CB 1.740 29.505 27.740 0.040 0.000 2.119 210 C HN 1.065 nan 8.230 nan 0.000 0.479 211 E N 1.065 121.292 120.200 0.045 0.000 2.314 211 E HA 0.678 5.029 4.350 0.002 0.000 0.272 211 E C -1.924 174.690 176.600 0.024 0.000 0.884 211 E CA -0.614 55.806 56.400 0.033 0.000 0.753 211 E CB 2.026 31.738 29.700 0.021 0.000 1.213 211 E HN 0.769 nan 8.360 nan 0.000 0.432 212 I N 2.897 123.476 120.570 0.016 0.000 2.436 212 I HA 0.656 4.827 4.170 0.002 0.000 0.289 212 I C -1.600 174.508 176.117 -0.015 0.000 1.010 212 I CA -0.757 60.550 61.300 0.013 0.000 1.098 212 I CB 1.059 39.069 38.000 0.017 0.000 1.266 212 I HN 0.614 nan 8.210 nan 0.000 0.434 213 A N 8.583 131.391 122.820 -0.021 0.000 2.375 213 A HA 0.821 5.142 4.320 0.002 0.000 0.295 213 A C -1.267 176.272 177.584 -0.076 0.000 1.066 213 A CA -0.476 51.521 52.037 -0.067 0.000 0.722 213 A CB 0.932 19.878 19.000 -0.090 0.000 1.206 213 A HN 0.540 nan 8.150 nan 0.000 0.435 214 I N 2.179 122.683 120.570 -0.109 0.000 2.512 214 I HA 0.524 4.695 4.170 0.002 0.000 0.287 214 I C 0.443 176.438 176.117 -0.203 0.000 1.069 214 I CA -0.651 60.569 61.300 -0.133 0.000 1.056 214 I CB 2.008 39.963 38.000 -0.075 0.000 1.229 214 I HN 0.732 nan 8.210 nan 0.000 0.429 215 A N 7.040 129.653 122.820 -0.345 0.000 2.340 215 A HA 0.867 5.188 4.320 0.002 0.000 0.268 215 A C -0.077 177.347 177.584 -0.267 0.000 1.100 215 A CA -0.271 51.514 52.037 -0.419 0.000 0.803 215 A CB 0.646 19.029 19.000 -1.028 0.000 1.043 215 A HN 0.918 nan 8.150 nan 0.000 0.488 216 R N 1.158 121.550 120.500 -0.180 0.000 2.734 216 R HA 0.450 4.791 4.340 0.002 0.000 0.271 216 R C -1.117 175.118 176.300 -0.107 0.000 1.021 216 R CA -1.012 55.000 56.100 -0.147 0.000 0.893 216 R CB 0.529 30.796 30.300 -0.056 0.000 1.244 216 R HN 0.714 nan 8.270 nan 0.000 0.464 217 H N 0.668 119.761 119.070 0.038 0.000 2.929 217 H HA 0.084 4.640 4.556 0.002 0.000 0.358 217 H C 0.112 175.471 175.328 0.051 0.000 1.111 217 H CA 0.492 56.576 56.048 0.061 0.000 1.409 217 H CB 0.845 30.631 29.762 0.040 0.000 1.373 217 H HN 0.453 nan 8.280 nan 0.000 0.610 218 S N 1.381 117.200 115.700 0.197 0.000 2.593 218 S HA 0.087 4.558 4.470 0.002 0.000 0.269 218 S C 0.738 175.393 174.600 0.092 0.000 1.334 218 S CA -0.743 57.523 58.200 0.111 0.000 1.015 218 S CB 0.896 64.151 63.200 0.092 0.000 0.912 218 S HN 0.335 nan 8.310 nan 0.000 0.541 219 L N 0.000 121.256 121.223 0.055 0.000 2.949 219 L HA 0.000 4.341 4.340 0.002 0.000 0.249 219 L CA 0.000 54.862 54.840 0.036 0.000 0.813 219 L CB 0.000 42.073 42.059 0.024 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502