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 2zet_1_B DATA FIRST_RESID 5 DATA SEQUENCE DYDYLIKLLA LGDSGVGKTT FLYRYTDNKF NPKFITTVGI DFREKRVVYD DATA SEQUENCE TXXXXXXXXX XFKVHLQLWD TAGLERFRSL TTAFFRDAXG FLLXFDLTSQ DATA SEQUENCE QSFLNVRNWX SQLQANAYCE NPDIVLIGNK ADLPDQREVN ERQARELAEK DATA SEQUENCE YGIPYFETSA ATGQNVEKSV ETLLDLIXKR XEKC 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.275 176.300 -0.042 0.000 2.045 5 D CA 0.000 53.893 54.000 -0.178 0.000 0.868 5 D CB 0.000 40.771 40.800 -0.048 0.000 0.688 6 Y N -0.325 119.938 120.300 -0.062 0.000 2.638 6 Y HA 0.346 4.896 4.550 -0.000 0.000 0.334 6 Y C -0.128 175.715 175.900 -0.095 0.000 1.182 6 Y CA -0.942 57.134 58.100 -0.040 0.000 1.102 6 Y CB 0.198 38.673 38.460 0.025 0.000 1.343 6 Y HN -0.207 nan 8.280 nan 0.000 0.463 7 D N 0.765 121.184 120.400 0.032 0.000 2.162 7 D HA 0.008 4.648 4.640 -0.000 0.000 0.205 7 D C -0.377 175.705 176.300 -0.363 0.000 0.964 7 D CA 1.638 55.463 54.000 -0.291 0.000 0.847 7 D CB 0.310 40.840 40.800 -0.450 0.000 0.988 7 D HN 0.535 nan 8.370 nan 0.000 0.480 8 Y N -0.413 120.103 120.300 0.360 0.000 2.536 8 Y HA 0.448 4.998 4.550 -0.000 0.000 0.347 8 Y C -0.569 175.448 175.900 0.195 0.000 1.000 8 Y CA -1.427 56.824 58.100 0.252 0.000 1.051 8 Y CB 2.178 40.715 38.460 0.130 0.000 1.259 8 Y HN -0.259 nan 8.280 nan 0.000 0.468 9 L N 4.424 125.823 121.223 0.294 0.000 2.345 9 L HA 0.558 4.897 4.340 -0.000 0.000 0.274 9 L C -1.656 175.238 176.870 0.041 0.000 0.999 9 L CA -0.571 54.319 54.840 0.084 0.000 0.849 9 L CB 0.251 42.380 42.059 0.116 0.000 1.220 9 L HN 0.395 nan 8.230 nan 0.000 0.422 10 I N 3.840 124.398 120.570 -0.019 0.000 2.437 10 I HA 0.418 4.588 4.170 -0.000 0.000 0.298 10 I C 0.017 176.084 176.117 -0.082 0.000 0.984 10 I CA -0.583 60.675 61.300 -0.070 0.000 1.214 10 I CB 1.470 39.408 38.000 -0.103 0.000 1.365 10 I HN 0.569 nan 8.210 nan 0.000 0.469 11 K N 6.223 126.573 120.400 -0.084 0.000 2.394 11 K HA 0.688 5.008 4.320 -0.000 0.000 0.260 11 K C -1.035 175.517 176.600 -0.080 0.000 0.967 11 K CA -0.438 55.831 56.287 -0.032 0.000 0.855 11 K CB 2.026 34.565 32.500 0.065 0.000 1.101 11 K HN 0.419 nan 8.250 nan 0.000 0.433 12 L N 3.903 125.096 121.223 -0.049 0.000 2.333 12 L HA 0.681 5.021 4.340 -0.000 0.000 0.269 12 L C -0.838 176.047 176.870 0.026 0.000 1.010 12 L CA -1.287 53.490 54.840 -0.106 0.000 0.818 12 L CB 1.651 43.635 42.059 -0.126 0.000 1.306 12 L HN 0.516 nan 8.230 nan 0.000 0.430 13 L N 1.420 122.607 121.223 -0.060 0.000 2.482 13 L HA 0.811 5.151 4.340 -0.000 0.000 0.263 13 L C -1.244 175.655 176.870 0.048 0.000 0.957 13 L CA -0.278 54.604 54.840 0.069 0.000 0.836 13 L CB 2.000 44.084 42.059 0.041 0.000 1.324 13 L HN 0.712 nan 8.230 nan 0.000 0.406 14 A N 5.872 128.727 122.820 0.059 0.000 2.288 14 A HA 0.785 5.105 4.320 -0.000 0.000 0.320 14 A C -0.903 176.631 177.584 -0.084 0.000 1.217 14 A CA -0.595 51.448 52.037 0.010 0.000 0.840 14 A CB 0.947 19.988 19.000 0.067 0.000 1.179 14 A HN 0.809 nan 8.150 nan 0.000 0.504 15 L N 0.422 121.517 121.223 -0.214 0.000 2.283 15 L HA 1.094 5.434 4.340 -0.000 0.000 0.259 15 L C 0.082 176.571 176.870 -0.635 0.000 1.027 15 L CA -0.643 53.925 54.840 -0.453 0.000 0.828 15 L CB 2.027 43.750 42.059 -0.560 0.000 1.380 15 L HN 1.398 nan 8.230 nan 0.000 0.425 16 G N 0.093 108.179 108.800 -1.190 0.000 2.361 16 G HA2 0.087 4.047 3.960 -0.000 0.000 0.305 16 G HA3 0.087 4.047 3.960 -0.000 0.000 0.305 16 G C -1.884 172.980 174.900 -0.060 0.000 1.367 16 G CA -0.797 43.796 45.100 -0.845 0.000 0.951 16 G HN 0.838 nan 8.290 nan 0.000 0.615 17 D N -0.297 120.417 120.400 0.524 0.000 2.362 17 D HA 0.410 5.050 4.640 -0.000 0.000 0.238 17 D C 0.833 177.324 176.300 0.319 0.000 1.212 17 D CA 1.028 55.354 54.000 0.543 0.000 0.902 17 D CB 0.820 41.871 40.800 0.418 0.000 1.180 17 D HN 0.437 nan 8.370 nan 0.000 0.445 18 S N -0.045 115.842 115.700 0.311 0.000 2.505 18 S HA 0.435 4.905 4.470 -0.000 0.000 0.276 18 S C 1.085 175.811 174.600 0.209 0.000 1.274 18 S CA 0.362 58.728 58.200 0.276 0.000 1.053 18 S CB 0.122 63.509 63.200 0.311 0.000 0.919 18 S HN 0.691 nan 8.310 nan 0.000 0.490 19 G N 2.704 111.619 108.800 0.191 0.000 2.232 19 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.226 19 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.226 19 G C 0.998 175.898 174.900 0.000 0.000 0.996 19 G CA 0.503 45.592 45.100 -0.018 0.000 0.626 19 G HN 1.730 nan 8.290 nan 0.000 0.509 20 V N -0.604 119.353 119.914 0.072 0.000 2.794 20 V HA 0.334 4.454 4.120 -0.000 0.000 0.260 20 V C 2.039 178.152 176.094 0.031 0.000 1.103 20 V CA 2.522 64.857 62.300 0.059 0.000 1.125 20 V CB -0.632 31.242 31.823 0.085 0.000 0.702 20 V HN 2.472 nan 8.190 nan 0.000 0.494 21 G N -0.692 108.145 108.800 0.062 0.000 2.143 21 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.175 21 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.175 21 G C 0.565 175.543 174.900 0.129 0.000 1.004 21 G CA 0.327 45.484 45.100 0.096 0.000 0.671 21 G HN 0.509 nan 8.290 nan 0.000 0.512 22 K N -0.114 120.346 120.400 0.100 0.000 1.980 22 K HA -0.161 4.159 4.320 -0.000 0.000 0.223 22 K C 2.556 179.268 176.600 0.187 0.000 1.052 22 K CA 2.258 58.617 56.287 0.119 0.000 0.974 22 K CB -0.678 31.862 32.500 0.066 0.000 0.734 22 K HN 0.296 nan 8.250 nan 0.000 0.447 23 T N 1.122 115.757 114.554 0.134 0.000 2.653 23 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 23 T C 2.013 176.787 174.700 0.123 0.000 1.035 23 T CA 2.266 64.428 62.100 0.103 0.000 1.154 23 T CB -0.630 68.269 68.868 0.052 0.000 0.862 23 T HN 0.384 nan 8.240 nan 0.000 0.441 24 T N 1.754 116.386 114.554 0.131 0.000 2.720 24 T HA -0.090 4.260 4.350 -0.000 0.000 0.268 24 T C 1.559 176.388 174.700 0.216 0.000 1.037 24 T CA 1.155 63.333 62.100 0.129 0.000 1.144 24 T CB -0.606 68.321 68.868 0.099 0.000 0.864 24 T HN 0.410 nan 8.240 nan 0.000 0.444 25 F N 1.416 121.420 119.950 0.090 0.000 2.250 25 F HA 0.009 4.536 4.527 -0.000 0.000 0.301 25 F C 1.716 177.568 175.800 0.085 0.000 1.077 25 F CA 0.842 58.890 58.000 0.080 0.000 1.348 25 F CB -0.385 38.634 39.000 0.032 0.000 1.040 25 F HN 0.084 nan 8.300 nan 0.000 0.509 26 L N -1.630 119.603 121.223 0.017 0.000 2.145 26 L HA -0.148 4.192 4.340 -0.000 0.000 0.201 26 L C 2.193 179.074 176.870 0.018 0.000 1.075 26 L CA 0.818 55.623 54.840 -0.057 0.000 0.773 26 L CB -1.003 41.083 42.059 0.046 0.000 0.936 26 L HN 0.083 nan 8.230 nan 0.000 0.451 27 Y N 1.176 121.443 120.300 -0.056 0.000 2.315 27 Y HA -0.306 4.244 4.550 -0.000 0.000 0.288 27 Y C 2.666 178.529 175.900 -0.061 0.000 1.154 27 Y CA 1.487 59.550 58.100 -0.062 0.000 1.229 27 Y CB -0.203 38.219 38.460 -0.064 0.000 0.980 27 Y HN 0.031 nan 8.280 nan 0.000 0.540 28 R N -0.501 119.987 120.500 -0.021 0.000 2.062 28 R HA -0.217 4.123 4.340 -0.000 0.000 0.231 28 R C 2.091 178.299 176.300 -0.154 0.000 1.136 28 R CA 2.132 58.185 56.100 -0.078 0.000 0.948 28 R CB -1.692 28.605 30.300 -0.004 0.000 0.845 28 R HN 0.452 nan 8.270 nan 0.000 0.430 29 Y N 0.847 120.960 120.300 -0.312 0.000 2.333 29 Y HA -0.149 4.401 4.550 -0.000 0.000 0.290 29 Y C 1.699 177.455 175.900 -0.239 0.000 1.144 29 Y CA 2.242 60.162 58.100 -0.299 0.000 1.228 29 Y CB -0.179 38.056 38.460 -0.375 0.000 0.985 29 Y HN 0.207 nan 8.280 nan 0.000 0.542 30 T N -1.301 113.095 114.554 -0.264 0.000 2.901 30 T HA -0.030 4.320 4.350 -0.000 0.000 0.252 30 T C 0.773 175.257 174.700 -0.361 0.000 1.035 30 T CA 1.423 63.335 62.100 -0.313 0.000 1.142 30 T CB -0.110 68.649 68.868 -0.181 0.000 0.869 30 T HN 0.238 nan 8.240 nan 0.000 0.442 31 D N 0.330 120.446 120.400 -0.473 0.000 2.433 31 D HA 0.193 4.833 4.640 -0.000 0.000 0.211 31 D C 0.163 176.244 176.300 -0.364 0.000 1.114 31 D CA -0.205 53.514 54.000 -0.468 0.000 0.837 31 D CB -0.184 40.179 40.800 -0.729 0.000 0.984 31 D HN 0.124 nan 8.370 nan 0.000 0.505 32 N N 1.178 119.690 118.700 -0.314 0.000 2.688 32 N HA -0.241 4.499 4.740 -0.000 0.000 0.258 32 N C -0.992 174.436 175.510 -0.137 0.000 1.016 32 N CA 0.814 53.748 53.050 -0.193 0.000 0.747 32 N CB -0.641 37.750 38.487 -0.160 0.000 0.895 32 N HN 0.277 nan 8.380 nan 0.000 0.543 33 K N -0.413 119.905 120.400 -0.136 0.000 2.367 33 K HA 0.611 4.931 4.320 -0.000 0.000 0.272 33 K C -1.363 175.340 176.600 0.171 0.000 1.046 33 K CA -0.785 55.502 56.287 -0.000 0.000 0.895 33 K CB 1.196 33.678 32.500 -0.030 0.000 1.512 33 K HN 0.038 nan 8.250 nan 0.000 0.433 34 F N 1.326 121.326 119.950 0.084 0.000 2.573 34 F HA 0.426 4.952 4.527 -0.000 0.000 0.316 34 F C -1.429 174.454 175.800 0.138 0.000 1.148 34 F CA -0.587 57.484 58.000 0.120 0.000 0.940 34 F CB 1.573 40.615 39.000 0.071 0.000 1.214 34 F HN 0.278 nan 8.300 nan 0.000 0.448 35 N N 6.847 125.206 118.700 -0.569 0.000 2.399 35 N HA 0.432 5.172 4.740 -0.000 0.000 0.280 35 N C -2.341 172.734 175.510 -0.725 0.000 1.008 35 N CA -1.956 50.829 53.050 -0.441 0.000 0.894 35 N CB 2.713 41.041 38.487 -0.264 0.000 1.273 35 N HN 0.331 nan 8.380 nan 0.000 0.486 36 P HA 0.042 nan 4.420 nan 0.000 0.229 36 P C -0.482 176.769 177.300 -0.081 0.000 1.160 36 P CA 0.805 63.778 63.100 -0.212 0.000 0.777 36 P CB 0.336 32.062 31.700 0.042 0.000 0.814 37 K N 0.340 120.687 120.400 -0.090 0.000 2.448 37 K HA 0.101 4.421 4.320 -0.000 0.000 0.278 37 K C -0.237 176.399 176.600 0.059 0.000 1.009 37 K CA -0.095 56.181 56.287 -0.018 0.000 0.995 37 K CB 0.057 32.517 32.500 -0.067 0.000 0.917 37 K HN -0.051 nan 8.250 nan 0.000 0.481 38 F N 5.712 125.632 119.950 -0.051 0.000 2.319 38 F HA 0.259 4.786 4.527 -0.000 0.000 0.356 38 F C -0.522 175.266 175.800 -0.020 0.000 1.100 38 F CA -1.521 56.462 58.000 -0.028 0.000 1.220 38 F CB 0.269 39.271 39.000 0.003 0.000 1.506 38 F HN 0.276 nan 8.300 nan 0.000 0.512 39 I N 2.934 123.305 120.570 -0.332 0.000 2.318 39 I HA 0.181 4.351 4.170 -0.000 0.000 0.285 39 I C 0.723 176.587 176.117 -0.421 0.000 1.127 39 I CA -0.406 60.657 61.300 -0.395 0.000 1.243 39 I CB -0.845 37.027 38.000 -0.212 0.000 1.498 39 I HN 0.362 nan 8.210 nan 0.000 0.535 40 T N 4.273 118.397 114.554 -0.717 0.000 2.647 40 T HA -0.117 4.232 4.350 -0.000 0.000 0.238 40 T C 0.658 175.256 174.700 -0.171 0.000 1.019 40 T CA 0.970 62.854 62.100 -0.360 0.000 1.151 40 T CB -0.153 68.576 68.868 -0.231 0.000 1.026 40 T HN 0.739 nan 8.240 nan 0.000 0.463 41 T N 5.670 120.168 114.554 -0.094 0.000 2.916 41 T HA 0.288 4.638 4.350 -0.000 0.000 0.303 41 T C 0.248 174.782 174.700 -0.277 0.000 1.025 41 T CA -0.654 61.362 62.100 -0.140 0.000 1.142 41 T CB 0.656 69.471 68.868 -0.088 0.000 0.947 41 T HN 0.501 nan 8.240 nan 0.000 0.544 42 V N 3.981 123.687 119.914 -0.347 0.000 2.304 42 V HA 0.572 4.692 4.120 -0.000 0.000 0.262 42 V C 1.280 176.955 176.094 -0.697 0.000 1.061 42 V CA 0.333 62.261 62.300 -0.620 0.000 0.872 42 V CB -0.496 31.153 31.823 -0.290 0.000 1.077 42 V HN 1.269 nan 8.190 nan 0.000 0.480 43 G N 5.431 113.553 108.800 -1.130 0.000 2.779 43 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.284 43 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.284 43 G C -0.276 174.453 174.900 -0.285 0.000 1.326 43 G CA 0.441 45.219 45.100 -0.537 0.000 0.983 43 G HN 0.980 nan 8.290 nan 0.000 0.555 44 I N -1.046 119.385 120.570 -0.232 0.000 3.294 44 I HA 0.978 5.148 4.170 -0.000 0.000 0.311 44 I C -0.504 175.562 176.117 -0.085 0.000 1.111 44 I CA -1.795 59.388 61.300 -0.195 0.000 0.976 44 I CB 1.982 39.677 38.000 -0.510 0.000 1.260 44 I HN 0.612 nan 8.210 nan 0.000 0.474 45 D N 0.152 120.577 120.400 0.042 0.000 2.706 45 D HA 0.397 5.037 4.640 -0.000 0.000 0.229 45 D C -1.978 174.349 176.300 0.046 0.000 1.145 45 D CA -0.166 53.824 54.000 -0.017 0.000 0.746 45 D CB 1.635 42.378 40.800 -0.096 0.000 2.093 45 D HN 0.530 nan 8.370 nan 0.000 0.473 46 F N 0.501 120.325 119.950 -0.210 0.000 2.576 46 F HA 0.728 5.255 4.527 -0.000 0.000 0.313 46 F C -0.748 174.885 175.800 -0.278 0.000 1.078 46 F CA -0.847 56.927 58.000 -0.376 0.000 0.921 46 F CB 1.458 39.879 39.000 -0.965 0.000 1.232 46 F HN 0.031 nan 8.300 nan 0.000 0.459 47 R N 1.666 122.122 120.500 -0.072 0.000 2.778 47 R HA 0.495 4.835 4.340 -0.000 0.000 0.277 47 R C -1.233 175.043 176.300 -0.041 0.000 0.977 47 R CA -0.995 55.054 56.100 -0.084 0.000 0.950 47 R CB 2.343 32.615 30.300 -0.047 0.000 1.165 47 R HN 0.833 nan 8.270 nan 0.000 0.474 48 E N 1.920 122.080 120.200 -0.066 0.000 2.176 48 E HA 0.289 4.639 4.350 -0.000 0.000 0.267 48 E C -1.044 175.439 176.600 -0.196 0.000 0.893 48 E CA -0.654 55.658 56.400 -0.147 0.000 0.761 48 E CB 2.552 32.211 29.700 -0.068 0.000 1.133 48 E HN 0.172 nan 8.360 nan 0.000 0.409 49 K N 3.000 123.229 120.400 -0.284 0.000 2.513 49 K HA 0.376 4.696 4.320 -0.000 0.000 0.251 49 K C -1.098 175.344 176.600 -0.263 0.000 0.939 49 K CA -0.754 55.397 56.287 -0.226 0.000 0.793 49 K CB 1.587 33.985 32.500 -0.171 0.000 1.241 49 K HN 0.378 nan 8.250 nan 0.000 0.431 50 R N 2.391 122.792 120.500 -0.165 0.000 2.254 50 R HA 0.409 4.749 4.340 -0.000 0.000 0.318 50 R C -0.732 175.543 176.300 -0.041 0.000 1.031 50 R CA -0.420 55.639 56.100 -0.069 0.000 0.905 50 R CB 1.372 31.700 30.300 0.046 0.000 1.050 50 R HN 0.292 nan 8.270 nan 0.000 0.456 51 V N 3.294 123.212 119.914 0.007 0.000 3.074 51 V HA 0.405 4.525 4.120 -0.000 0.000 0.314 51 V C -0.648 175.509 176.094 0.104 0.000 1.117 51 V CA -0.870 61.454 62.300 0.040 0.000 1.014 51 V CB 2.506 34.374 31.823 0.075 0.000 1.057 51 V HN 0.380 nan 8.190 nan 0.000 0.438 52 V N 2.417 122.395 119.914 0.108 0.000 2.275 52 V HA 0.271 4.391 4.120 -0.000 0.000 0.272 52 V C -0.764 175.442 176.094 0.186 0.000 1.028 52 V CA -0.586 61.800 62.300 0.143 0.000 0.810 52 V CB 0.637 32.508 31.823 0.081 0.000 1.043 52 V HN 0.720 nan 8.190 nan 0.000 0.453 53 Y N 3.793 124.173 120.300 0.133 0.000 2.465 53 Y HA 0.154 4.704 4.550 -0.000 0.000 0.331 53 Y C 1.275 177.261 175.900 0.143 0.000 1.102 53 Y CA -0.058 58.111 58.100 0.114 0.000 1.358 53 Y CB 0.792 39.316 38.460 0.106 0.000 1.213 53 Y HN 0.663 nan 8.280 nan 0.000 0.525 54 D N 2.569 122.719 120.400 -0.417 0.000 2.144 54 D HA -0.067 4.573 4.640 -0.000 0.000 0.207 54 D C 0.742 176.875 176.300 -0.279 0.000 0.970 54 D CA 1.041 54.888 54.000 -0.254 0.000 0.853 54 D CB -0.346 40.344 40.800 -0.183 0.000 1.007 54 D HN 0.599 nan 8.370 nan 0.000 0.469 67 K N 3.131 123.676 120.400 0.241 0.000 2.234 67 K HA 0.719 5.039 4.320 -0.000 0.000 0.277 67 K C -0.830 175.934 176.600 0.274 0.000 1.038 67 K CA -0.747 55.669 56.287 0.216 0.000 0.888 67 K CB 2.155 34.742 32.500 0.144 0.000 1.091 67 K HN 0.306 nan 8.250 nan 0.000 0.467 68 V N 2.575 122.639 119.914 0.249 0.000 2.532 68 V HA 0.138 4.258 4.120 -0.000 0.000 0.295 68 V C -0.531 175.608 176.094 0.074 0.000 1.041 68 V CA -0.794 61.631 62.300 0.208 0.000 0.926 68 V CB 1.175 33.099 31.823 0.169 0.000 0.992 68 V HN 0.701 nan 8.190 nan 0.000 0.457 69 H N 4.132 123.085 119.070 -0.195 0.000 2.595 69 H HA 0.600 5.156 4.556 -0.000 0.000 0.313 69 H C -0.837 174.336 175.328 -0.258 0.000 1.023 69 H CA -0.386 55.429 56.048 -0.388 0.000 1.218 69 H CB 0.783 29.901 29.762 -1.073 0.000 1.403 69 H HN 0.552 nan 8.280 nan 0.000 0.477 70 L N 4.484 125.459 121.223 -0.412 0.000 2.325 70 L HA 0.336 4.676 4.340 -0.000 0.000 0.279 70 L C 0.001 176.667 176.870 -0.340 0.000 1.054 70 L CA -0.535 54.141 54.840 -0.274 0.000 0.804 70 L CB 1.538 43.510 42.059 -0.145 0.000 1.200 70 L HN 0.630 nan 8.230 nan 0.000 0.436 71 Q N 4.212 123.865 119.800 -0.245 0.000 2.454 71 Q HA 0.415 4.755 4.340 -0.000 0.000 0.255 71 Q C -1.526 174.280 176.000 -0.323 0.000 1.034 71 Q CA -0.539 55.071 55.803 -0.322 0.000 0.736 71 Q CB 0.995 29.496 28.738 -0.395 0.000 1.210 71 Q HN 0.615 nan 8.270 nan 0.000 0.500 72 L N 3.999 125.084 121.223 -0.230 0.000 2.312 72 L HA 0.362 4.702 4.340 -0.000 0.000 0.287 72 L C -0.668 176.145 176.870 -0.096 0.000 1.091 72 L CA -0.609 54.156 54.840 -0.125 0.000 0.846 72 L CB -0.071 41.952 42.059 -0.059 0.000 1.219 72 L HN 0.555 nan 8.230 nan 0.000 0.439 73 W N 2.501 123.811 121.300 0.016 0.000 2.356 73 W HA 0.143 4.803 4.660 -0.000 0.000 0.311 73 W C 0.442 176.971 176.519 0.017 0.000 1.328 73 W CA -0.141 57.228 57.345 0.040 0.000 1.251 73 W CB 0.524 29.994 29.460 0.018 0.000 1.280 73 W HN 0.394 nan 8.180 nan 0.000 0.524 74 D N 3.119 123.665 120.400 0.243 0.000 2.412 74 D HA 0.175 4.815 4.640 -0.000 0.000 0.224 74 D C 0.101 176.467 176.300 0.110 0.000 1.093 74 D CA -0.209 53.870 54.000 0.131 0.000 0.850 74 D CB 0.707 41.547 40.800 0.066 0.000 1.046 74 D HN 0.241 nan 8.370 nan 0.000 0.507 75 T N 0.513 115.121 114.554 0.091 0.000 2.918 75 T HA 0.709 5.059 4.350 -0.000 0.000 0.283 75 T C 0.262 174.998 174.700 0.061 0.000 1.001 75 T CA -1.007 61.144 62.100 0.085 0.000 1.041 75 T CB 1.582 70.532 68.868 0.136 0.000 1.028 75 T HN 0.317 nan 8.240 nan 0.000 0.511 76 A N 1.054 123.921 122.820 0.078 0.000 2.328 76 A HA 0.650 4.970 4.320 -0.000 0.000 0.284 76 A C 1.398 179.136 177.584 0.255 0.000 1.160 76 A CA -0.296 51.807 52.037 0.111 0.000 0.818 76 A CB 0.249 19.252 19.000 0.005 0.000 1.087 76 A HN 1.125 nan 8.150 nan 0.000 0.504 77 G N 1.893 110.858 108.800 0.275 0.000 2.395 77 G HA2 0.089 4.049 3.960 -0.000 0.000 0.214 77 G HA3 0.089 4.049 3.960 -0.000 0.000 0.214 77 G C 0.703 175.859 174.900 0.427 0.000 1.177 77 G CA -0.125 45.204 45.100 0.382 0.000 0.794 77 G HN 0.667 nan 8.290 nan 0.000 0.532 78 L N 1.438 122.883 121.223 0.370 0.000 2.640 78 L HA -0.025 4.315 4.340 -0.000 0.000 0.280 78 L C 1.521 178.533 176.870 0.238 0.000 1.229 78 L CA -0.004 55.007 54.840 0.285 0.000 0.919 78 L CB 0.510 42.731 42.059 0.270 0.000 1.168 78 L HN 0.357 nan 8.230 nan 0.000 0.496 79 E N 3.329 123.606 120.200 0.128 0.000 2.527 79 E HA -0.164 4.186 4.350 -0.000 0.000 0.204 79 E C 1.825 178.412 176.600 -0.022 0.000 1.132 79 E CA 0.230 56.665 56.400 0.059 0.000 0.905 79 E CB 0.138 29.836 29.700 -0.004 0.000 0.875 79 E HN 0.535 nan 8.360 nan 0.000 0.548 80 R N -0.456 119.972 120.500 -0.119 0.000 2.161 80 R HA -0.030 4.310 4.340 -0.000 0.000 0.213 80 R C 0.615 176.649 176.300 -0.443 0.000 1.055 80 R CA 0.759 56.633 56.100 -0.377 0.000 0.996 80 R CB 0.160 30.062 30.300 -0.664 0.000 0.901 80 R HN 0.185 nan 8.270 nan 0.000 0.456 81 F N -0.655 119.340 119.950 0.074 0.000 2.661 81 F HA 0.347 4.874 4.527 -0.000 0.000 0.306 81 F C 1.847 177.700 175.800 0.089 0.000 1.094 81 F CA -0.605 57.442 58.000 0.078 0.000 1.254 81 F CB 0.196 39.247 39.000 0.084 0.000 1.040 81 F HN -0.122 nan 8.300 nan 0.000 0.562 82 R N 0.847 121.478 120.500 0.218 0.000 2.136 82 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 82 R C 2.249 178.605 176.300 0.093 0.000 1.131 82 R CA 2.345 58.543 56.100 0.164 0.000 0.937 82 R CB -0.576 29.773 30.300 0.081 0.000 0.863 82 R HN 0.129 nan 8.270 nan 0.000 0.435 83 S N 0.414 116.150 115.700 0.061 0.000 2.368 83 S HA -0.213 4.257 4.470 -0.000 0.000 0.226 83 S C 1.721 176.368 174.600 0.077 0.000 1.044 83 S CA 1.603 59.824 58.200 0.036 0.000 1.062 83 S CB -0.469 62.749 63.200 0.029 0.000 0.931 83 S HN 0.399 nan 8.310 nan 0.000 0.440 84 L N 0.981 122.294 121.223 0.150 0.000 2.141 84 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 84 L C 2.276 179.312 176.870 0.275 0.000 1.094 84 L CA 1.817 56.786 54.840 0.214 0.000 0.763 84 L CB -1.060 41.150 42.059 0.252 0.000 0.908 84 L HN 0.198 nan 8.230 nan 0.000 0.437 85 T N -1.246 113.444 114.554 0.227 0.000 2.857 85 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 85 T C 1.646 176.477 174.700 0.219 0.000 1.048 85 T CA 1.614 63.855 62.100 0.235 0.000 1.139 85 T CB -0.295 68.721 68.868 0.247 0.000 0.874 85 T HN 0.703 nan 8.240 nan 0.000 0.455 86 T N -0.110 114.385 114.554 -0.097 0.000 3.118 86 T HA 0.273 4.623 4.350 -0.000 0.000 0.260 86 T C 1.934 176.569 174.700 -0.108 0.000 1.139 86 T CA 0.736 62.483 62.100 -0.589 0.000 1.085 86 T CB -0.294 68.091 68.868 -0.805 0.000 0.934 86 T HN 0.263 nan 8.240 nan 0.000 0.518 87 A N 0.193 123.047 122.820 0.056 0.000 2.248 87 A HA 0.312 4.632 4.320 -0.000 0.000 0.210 87 A C 1.327 178.800 177.584 -0.185 0.000 1.174 87 A CA 0.379 52.388 52.037 -0.047 0.000 0.750 87 A CB -0.898 18.059 19.000 -0.071 0.000 0.780 87 A HN 0.563 nan 8.150 nan 0.000 0.478 88 F N -3.184 116.771 119.950 0.009 0.000 2.706 88 F HA 0.279 4.806 4.527 -0.000 0.000 0.308 88 F C 1.194 177.007 175.800 0.022 0.000 1.095 88 F CA -0.560 57.354 58.000 -0.143 0.000 1.244 88 F CB 0.052 38.837 39.000 -0.358 0.000 1.063 88 F HN 0.163 nan 8.300 nan 0.000 0.582 89 F N 1.616 121.619 119.950 0.090 0.000 2.250 89 F HA -0.176 4.351 4.527 -0.000 0.000 0.301 89 F C 2.550 178.483 175.800 0.222 0.000 1.077 89 F CA 1.146 59.260 58.000 0.188 0.000 1.348 89 F CB -0.762 38.313 39.000 0.124 0.000 1.040 89 F HN 0.050 nan 8.300 nan 0.000 0.509 90 R N -0.270 120.387 120.500 0.263 0.000 2.189 90 R HA -0.067 4.273 4.340 -0.000 0.000 0.218 90 R C 0.800 177.145 176.300 0.076 0.000 1.074 90 R CA 1.542 57.752 56.100 0.184 0.000 0.991 90 R CB -0.664 29.684 30.300 0.080 0.000 0.883 90 R HN 0.092 nan 8.270 nan 0.000 0.457 91 D N 1.158 121.530 120.400 -0.046 0.000 2.349 91 D HA 0.150 4.790 4.640 -0.000 0.000 0.224 91 D C 0.462 176.692 176.300 -0.116 0.000 1.029 91 D CA 0.631 54.554 54.000 -0.129 0.000 0.879 91 D CB 0.536 41.157 40.800 -0.298 0.000 0.906 91 D HN 0.425 nan 8.370 nan 0.000 0.528 95 F N 0.256 120.188 119.950 -0.030 0.000 2.520 95 F HA 0.604 5.131 4.527 -0.000 0.000 0.322 95 F C 0.341 176.109 175.800 -0.053 0.000 1.103 95 F CA -0.887 57.072 58.000 -0.068 0.000 0.926 95 F CB 2.541 41.479 39.000 -0.103 0.000 1.154 95 F HN 0.175 nan 8.300 nan 0.000 0.453 96 L N 4.825 126.119 121.223 0.117 0.000 2.360 96 L HA 0.329 4.669 4.340 -0.000 0.000 0.265 96 L C -0.491 176.383 176.870 0.006 0.000 1.066 96 L CA -0.507 54.359 54.840 0.043 0.000 0.929 96 L CB 0.596 42.676 42.059 0.036 0.000 1.306 96 L HN 0.496 nan 8.230 nan 0.000 0.434 100 D N 1.901 122.450 120.400 0.248 0.000 2.249 100 D HA 0.354 4.994 4.640 -0.000 0.000 0.246 100 D C 1.003 177.448 176.300 0.241 0.000 1.114 100 D CA -0.213 53.853 54.000 0.109 0.000 0.854 100 D CB 1.793 42.659 40.800 0.110 0.000 1.132 100 D HN 0.769 nan 8.370 nan 0.000 0.461 101 L N 2.290 123.573 121.223 0.100 0.000 2.189 101 L HA -0.167 4.173 4.340 -0.000 0.000 0.214 101 L C 1.630 178.583 176.870 0.138 0.000 1.097 101 L CA 1.222 56.171 54.840 0.181 0.000 0.764 101 L CB -0.448 41.662 42.059 0.085 0.000 0.900 101 L HN 0.495 nan 8.230 nan 0.000 0.436 102 T N -3.759 110.856 114.554 0.102 0.000 3.273 102 T HA 0.353 4.703 4.350 -0.000 0.000 0.242 102 T C 0.166 174.917 174.700 0.085 0.000 1.228 102 T CA -0.282 61.861 62.100 0.072 0.000 1.173 102 T CB 0.358 69.253 68.868 0.045 0.000 1.134 102 T HN 0.109 nan 8.240 nan 0.000 0.635 103 S N 1.030 116.798 115.700 0.113 0.000 2.284 103 S HA 0.101 4.571 4.470 -0.000 0.000 0.220 103 S C 0.276 174.967 174.600 0.150 0.000 0.692 103 S CA -0.530 57.741 58.200 0.118 0.000 0.895 103 S CB 0.567 63.844 63.200 0.129 0.000 1.346 103 S HN 0.436 nan 8.310 nan 0.000 0.391 104 Q N 1.972 121.828 119.800 0.093 0.000 2.508 104 Q HA -0.046 4.294 4.340 -0.000 0.000 0.214 104 Q C 1.710 177.800 176.000 0.151 0.000 0.979 104 Q CA 1.929 57.790 55.803 0.096 0.000 0.911 104 Q CB 0.045 28.802 28.738 0.031 0.000 0.969 104 Q HN 0.738 nan 8.270 nan 0.000 0.504 105 Q N -1.071 118.808 119.800 0.132 0.000 2.163 105 Q HA -0.050 4.290 4.340 -0.000 0.000 0.198 105 Q C 1.866 177.956 176.000 0.151 0.000 0.954 105 Q CA 1.647 57.520 55.803 0.116 0.000 0.851 105 Q CB -0.256 28.535 28.738 0.088 0.000 0.928 105 Q HN 0.441 nan 8.270 nan 0.000 0.459 106 S N -0.560 115.266 115.700 0.211 0.000 2.345 106 S HA -0.133 4.337 4.470 -0.000 0.000 0.220 106 S C 1.902 176.672 174.600 0.283 0.000 1.031 106 S CA 0.879 59.243 58.200 0.274 0.000 0.996 106 S CB -1.040 62.356 63.200 0.327 0.000 0.882 106 S HN 0.447 nan 8.310 nan 0.000 0.445 107 F N 2.728 122.739 119.950 0.102 0.000 2.120 107 F HA -0.032 4.495 4.527 -0.000 0.000 0.300 107 F C 1.939 177.657 175.800 -0.136 0.000 1.095 107 F CA 1.477 59.360 58.000 -0.196 0.000 1.249 107 F CB -0.384 38.385 39.000 -0.385 0.000 0.995 107 F HN 0.149 nan 8.300 nan 0.000 0.480 108 L N -0.286 120.955 121.223 0.029 0.000 2.376 108 L HA -0.161 4.179 4.340 -0.000 0.000 0.219 108 L C 1.645 178.465 176.870 -0.084 0.000 1.133 108 L CA 1.134 55.935 54.840 -0.065 0.000 0.816 108 L CB -0.754 41.327 42.059 0.036 0.000 0.933 108 L HN 0.255 nan 8.230 nan 0.000 0.449 109 N N -1.002 117.689 118.700 -0.015 0.000 2.412 109 N HA -0.040 4.700 4.740 -0.000 0.000 0.184 109 N C 1.792 177.333 175.510 0.050 0.000 1.101 109 N CA -0.105 52.936 53.050 -0.014 0.000 0.881 109 N CB 0.511 39.008 38.487 0.018 0.000 0.969 109 N HN 0.034 nan 8.380 nan 0.000 0.459 110 V N 1.499 121.451 119.914 0.062 0.000 2.332 110 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 110 V C 2.421 178.597 176.094 0.136 0.000 1.055 110 V CA 1.686 64.082 62.300 0.162 0.000 1.038 110 V CB -0.483 31.308 31.823 -0.054 0.000 0.651 110 V HN 0.340 nan 8.190 nan 0.000 0.450 111 R N 0.402 120.912 120.500 0.017 0.000 2.096 111 R HA -0.252 4.088 4.340 -0.000 0.000 0.240 111 R C 2.102 178.420 176.300 0.030 0.000 1.139 111 R CA 2.495 58.629 56.100 0.057 0.000 0.952 111 R CB -0.404 29.890 30.300 -0.010 0.000 0.854 111 R HN 0.536 nan 8.270 nan 0.000 0.436 112 N N -0.654 118.017 118.700 -0.048 0.000 2.309 112 N HA -0.068 4.672 4.740 -0.000 0.000 0.182 112 N C -0.247 175.193 175.510 -0.118 0.000 1.018 112 N CA 0.753 53.724 53.050 -0.132 0.000 0.876 112 N CB 0.042 38.379 38.487 -0.251 0.000 0.972 112 N HN 0.201 nan 8.380 nan 0.000 0.434 116 Q N 1.518 121.345 119.800 0.046 0.000 2.096 116 Q HA 0.281 4.621 4.340 -0.000 0.000 0.197 116 Q C 2.052 178.139 176.000 0.144 0.000 0.964 116 Q CA 1.600 57.445 55.803 0.070 0.000 0.838 116 Q CB -0.392 28.432 28.738 0.142 0.000 0.906 116 Q HN 0.527 nan 8.270 nan 0.000 0.444 117 L N 0.627 121.992 121.223 0.235 0.000 1.955 117 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 117 L C 1.749 178.609 176.870 -0.017 0.000 1.072 117 L CA 2.125 57.060 54.840 0.159 0.000 0.755 117 L CB -1.132 40.839 42.059 -0.147 0.000 0.888 117 L HN 0.427 nan 8.230 nan 0.000 0.432 118 Q N -0.635 119.109 119.800 -0.094 0.000 2.443 118 Q HA -0.143 4.197 4.340 -0.000 0.000 0.213 118 Q C 1.663 177.626 176.000 -0.062 0.000 0.982 118 Q CA 1.253 56.990 55.803 -0.110 0.000 0.894 118 Q CB -0.154 28.508 28.738 -0.127 0.000 0.947 118 Q HN 0.673 nan 8.270 nan 0.000 0.480 119 A N -0.120 122.684 122.820 -0.025 0.000 2.343 119 A HA 0.103 4.423 4.320 -0.000 0.000 0.223 119 A C 1.192 178.774 177.584 -0.004 0.000 1.214 119 A CA -0.063 51.960 52.037 -0.024 0.000 0.900 119 A CB 0.461 19.442 19.000 -0.033 0.000 0.942 119 A HN 0.181 nan 8.150 nan 0.000 0.507 120 N N -0.640 118.085 118.700 0.042 0.000 2.145 120 N HA 0.238 4.978 4.740 -0.000 0.000 0.219 120 N C 0.584 176.213 175.510 0.197 0.000 1.266 120 N CA 0.561 53.657 53.050 0.077 0.000 0.902 120 N CB 0.831 39.306 38.487 -0.020 0.000 1.078 120 N HN 0.389 nan 8.380 nan 0.000 0.513 121 A N 0.586 123.511 122.820 0.174 0.000 2.280 121 A HA 0.246 4.566 4.320 -0.000 0.000 0.268 121 A C 1.106 178.810 177.584 0.200 0.000 1.111 121 A CA -0.353 51.837 52.037 0.256 0.000 0.814 121 A CB -0.037 19.019 19.000 0.093 0.000 1.093 121 A HN 0.345 nan 8.150 nan 0.000 0.498 122 Y N -0.921 119.477 120.300 0.164 0.000 2.220 122 Y HA 0.146 4.696 4.550 -0.000 0.000 0.291 122 Y C 1.047 176.987 175.900 0.067 0.000 1.129 122 Y CA 0.575 58.729 58.100 0.090 0.000 1.161 122 Y CB -0.704 37.800 38.460 0.073 0.000 0.997 122 Y HN 0.597 nan 8.280 nan 0.000 0.522 123 C N 1.715 120.380 119.300 -1.058 0.000 2.562 123 C HA 0.359 4.819 4.460 -0.000 0.000 0.332 123 C C 1.617 176.372 174.990 -0.392 0.000 1.201 123 C CA -0.664 57.880 59.018 -0.789 0.000 1.803 123 C CB 1.559 28.593 27.740 -1.176 0.000 2.328 123 C HN 0.571 nan 8.230 nan 0.000 0.500 124 E N 1.527 121.583 120.200 -0.240 0.000 2.047 124 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 124 E C 0.035 176.544 176.600 -0.152 0.000 0.987 124 E CA 1.334 57.640 56.400 -0.156 0.000 0.799 124 E CB -0.132 29.503 29.700 -0.108 0.000 0.752 124 E HN 0.625 nan 8.360 nan 0.000 0.449 125 N N 1.817 120.431 118.700 -0.143 0.000 2.898 125 N HA 0.207 4.947 4.740 -0.000 0.000 0.245 125 N C -2.304 173.170 175.510 -0.060 0.000 1.185 125 N CA -0.837 52.158 53.050 -0.092 0.000 0.879 125 N CB 1.681 40.136 38.487 -0.054 0.000 1.157 125 N HN 0.106 nan 8.380 nan 0.000 0.503 126 P HA 0.252 nan 4.420 nan 0.000 0.282 126 P C -0.584 176.834 177.300 0.196 0.000 1.287 126 P CA -0.377 62.812 63.100 0.149 0.000 0.792 126 P CB 1.509 33.443 31.700 0.390 0.000 1.163 127 D N 0.490 121.028 120.400 0.231 0.000 2.339 127 D HA 0.294 4.934 4.640 -0.000 0.000 0.256 127 D C 0.225 176.644 176.300 0.198 0.000 1.214 127 D CA 0.556 54.646 54.000 0.150 0.000 0.877 127 D CB 0.415 41.257 40.800 0.070 0.000 1.111 127 D HN 0.228 nan 8.370 nan 0.000 0.478 128 I N 0.920 121.592 120.570 0.171 0.000 3.002 128 I HA 0.441 4.611 4.170 -0.000 0.000 0.310 128 I C -0.443 175.766 176.117 0.154 0.000 1.087 128 I CA -1.126 60.285 61.300 0.185 0.000 1.017 128 I CB 2.685 40.778 38.000 0.155 0.000 1.226 128 I HN -0.082 nan 8.210 nan 0.000 0.443 129 V N 4.356 124.363 119.914 0.155 0.000 2.610 129 V HA 0.203 4.323 4.120 -0.000 0.000 0.288 129 V C -0.577 175.638 176.094 0.202 0.000 1.055 129 V CA -0.439 61.966 62.300 0.176 0.000 0.902 129 V CB 1.836 33.718 31.823 0.098 0.000 1.030 129 V HN 0.425 nan 8.190 nan 0.000 0.448 130 L N 6.513 127.916 121.223 0.300 0.000 2.453 130 L HA 0.456 4.796 4.340 -0.000 0.000 0.272 130 L C -0.367 176.730 176.870 0.379 0.000 1.182 130 L CA 0.986 56.056 54.840 0.383 0.000 0.858 130 L CB 0.297 42.657 42.059 0.502 0.000 1.120 130 L HN 0.507 nan 8.230 nan 0.000 0.474 131 I N 3.932 124.636 120.570 0.224 0.000 2.582 131 I HA 0.415 4.585 4.170 -0.000 0.000 0.292 131 I C 0.243 176.150 176.117 -0.350 0.000 1.066 131 I CA -0.680 60.575 61.300 -0.075 0.000 1.053 131 I CB 2.010 39.814 38.000 -0.326 0.000 1.241 131 I HN 0.702 nan 8.210 nan 0.000 0.421 132 G N 3.640 112.199 108.800 -0.402 0.000 2.468 132 G HA2 0.326 4.286 3.960 -0.000 0.000 0.320 132 G HA3 0.326 4.286 3.960 -0.000 0.000 0.320 132 G C -0.803 173.844 174.900 -0.422 0.000 1.137 132 G CA -0.323 44.361 45.100 -0.694 0.000 0.984 132 G HN 0.576 nan 8.290 nan 0.000 0.462 133 N N 1.356 119.792 118.700 -0.439 0.000 2.492 133 N HA 0.358 5.098 4.740 -0.000 0.000 0.289 133 N C 0.074 175.529 175.510 -0.091 0.000 1.133 133 N CA -0.455 52.464 53.050 -0.219 0.000 0.961 133 N CB 0.543 38.904 38.487 -0.209 0.000 1.186 133 N HN 0.511 nan 8.380 nan 0.000 0.493 134 K N 0.519 120.907 120.400 -0.020 0.000 3.795 134 K HA -0.132 4.188 4.320 -0.000 0.000 0.287 134 K C -0.870 175.732 176.600 0.004 0.000 1.083 134 K CA 0.627 56.920 56.287 0.011 0.000 0.875 134 K CB -1.848 30.667 32.500 0.025 0.000 1.413 134 K HN 0.547 nan 8.250 nan 0.000 0.447 135 A N 1.287 124.107 122.820 0.001 0.000 2.460 135 A HA 0.027 4.347 4.320 -0.000 0.000 0.258 135 A C 1.134 178.716 177.584 -0.003 0.000 1.300 135 A CA 0.384 52.425 52.037 0.006 0.000 0.913 135 A CB 0.006 19.011 19.000 0.008 0.000 1.031 135 A HN 0.584 nan 8.150 nan 0.000 0.512 136 D N -0.549 119.842 120.400 -0.014 0.000 2.363 136 D HA 0.116 4.756 4.640 -0.000 0.000 0.214 136 D C 0.094 176.379 176.300 -0.026 0.000 1.093 136 D CA 0.080 54.061 54.000 -0.033 0.000 0.837 136 D CB 0.059 40.816 40.800 -0.071 0.000 0.948 136 D HN 0.395 nan 8.370 nan 0.000 0.507 137 L N 0.606 121.824 121.223 -0.009 0.000 2.551 137 L HA 0.269 4.609 4.340 -0.000 0.000 0.248 137 L C -2.081 174.792 176.870 0.005 0.000 1.509 137 L CA -1.482 53.356 54.840 -0.002 0.000 0.842 137 L CB 1.914 43.976 42.059 0.005 0.000 1.087 137 L HN -0.324 nan 8.230 nan 0.000 0.512 138 P HA -0.183 nan 4.420 nan 0.000 0.216 138 P C 1.028 178.331 177.300 0.005 0.000 1.150 138 P CA 1.278 64.381 63.100 0.005 0.000 0.843 138 P CB 0.306 32.007 31.700 0.002 0.000 0.787 139 D N -0.758 119.644 120.400 0.004 0.000 2.182 139 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 139 D C 1.696 178.000 176.300 0.006 0.000 0.986 139 D CA 1.158 55.161 54.000 0.004 0.000 0.847 139 D CB -0.160 40.642 40.800 0.004 0.000 0.942 139 D HN 0.413 nan 8.370 nan 0.000 0.467 140 Q N -0.102 119.704 119.800 0.009 0.000 2.356 140 Q HA 0.034 4.374 4.340 -0.000 0.000 0.205 140 Q C 0.527 176.537 176.000 0.016 0.000 0.901 140 Q CA -0.343 55.468 55.803 0.013 0.000 0.938 140 Q CB 0.445 29.193 28.738 0.017 0.000 1.081 140 Q HN -0.088 nan 8.270 nan 0.000 0.517 141 R N 3.028 123.536 120.500 0.015 0.000 2.586 141 R HA -0.106 4.234 4.340 -0.000 0.000 0.346 141 R C 0.361 176.663 176.300 0.004 0.000 1.044 141 R CA 0.505 56.615 56.100 0.017 0.000 1.004 141 R CB -0.317 29.992 30.300 0.015 0.000 0.968 141 R HN 0.326 nan 8.270 nan 0.000 0.438 142 E N 2.255 122.457 120.200 0.004 0.000 2.501 142 E HA 0.118 4.468 4.350 -0.000 0.000 0.201 142 E C -0.628 175.934 176.600 -0.063 0.000 1.016 142 E CA -0.389 56.000 56.400 -0.018 0.000 0.920 142 E CB 0.597 30.294 29.700 -0.003 0.000 1.023 142 E HN 0.218 nan 8.360 nan 0.000 0.474 143 V N 2.377 122.243 119.914 -0.080 0.000 2.370 143 V HA 0.144 4.264 4.120 -0.000 0.000 0.283 143 V C -0.223 175.741 176.094 -0.216 0.000 1.023 143 V CA -1.158 61.007 62.300 -0.226 0.000 0.857 143 V CB 0.939 32.599 31.823 -0.273 0.000 0.985 143 V HN 0.218 nan 8.190 nan 0.000 0.443 144 N N 3.691 122.231 118.700 -0.266 0.000 2.447 144 N HA -0.039 4.701 4.740 -0.000 0.000 0.263 144 N C 1.176 176.570 175.510 -0.194 0.000 1.226 144 N CA 0.353 53.292 53.050 -0.185 0.000 0.906 144 N CB 0.705 39.094 38.487 -0.163 0.000 1.060 144 N HN 0.735 nan 8.380 nan 0.000 0.468 145 E N 2.941 123.087 120.200 -0.090 0.000 2.204 145 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 145 E C 0.747 177.302 176.600 -0.074 0.000 0.990 145 E CA 0.820 57.197 56.400 -0.038 0.000 0.821 145 E CB 0.218 29.935 29.700 0.028 0.000 0.750 145 E HN 0.515 nan 8.360 nan 0.000 0.477 146 R N 0.226 120.679 120.500 -0.078 0.000 2.276 146 R HA 0.003 4.343 4.340 -0.000 0.000 0.203 146 R C 1.995 178.241 176.300 -0.090 0.000 1.017 146 R CA 0.507 56.565 56.100 -0.069 0.000 1.010 146 R CB -0.026 30.243 30.300 -0.052 0.000 0.900 146 R HN 0.404 nan 8.270 nan 0.000 0.469 147 Q N -0.844 118.877 119.800 -0.132 0.000 2.134 147 Q HA 0.128 4.468 4.340 -0.000 0.000 0.195 147 Q C 2.080 178.075 176.000 -0.009 0.000 0.958 147 Q CA 0.925 56.681 55.803 -0.077 0.000 0.840 147 Q CB -0.027 28.626 28.738 -0.142 0.000 0.918 147 Q HN 0.214 nan 8.270 nan 0.000 0.467 148 A N 1.948 124.674 122.820 -0.157 0.000 1.892 148 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 148 A C 2.049 179.405 177.584 -0.380 0.000 1.188 148 A CA 1.522 53.404 52.037 -0.258 0.000 0.631 148 A CB -0.528 18.022 19.000 -0.750 0.000 0.822 148 A HN 0.210 nan 8.150 nan 0.000 0.447 149 R N -0.522 119.791 120.500 -0.311 0.000 2.152 149 R HA -0.110 4.229 4.340 -0.000 0.000 0.232 149 R C 2.064 178.306 176.300 -0.097 0.000 1.117 149 R CA 1.295 57.309 56.100 -0.145 0.000 0.981 149 R CB -0.274 29.994 30.300 -0.052 0.000 0.870 149 R HN 0.686 nan 8.270 nan 0.000 0.451 150 E N 0.654 120.793 120.200 -0.102 0.000 2.028 150 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 150 E C 1.997 178.502 176.600 -0.159 0.000 0.988 150 E CA 0.851 57.192 56.400 -0.098 0.000 0.799 150 E CB -0.091 29.562 29.700 -0.078 0.000 0.755 150 E HN 0.084 nan 8.360 nan 0.000 0.447 151 L N 1.249 122.349 121.223 -0.205 0.000 2.012 151 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 151 L C 2.286 178.938 176.870 -0.363 0.000 1.073 151 L CA 2.113 56.722 54.840 -0.385 0.000 0.748 151 L CB -0.667 41.141 42.059 -0.418 0.000 0.891 151 L HN 0.047 nan 8.230 nan 0.000 0.431 152 A N -0.856 121.874 122.820 -0.150 0.000 1.917 152 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 152 A C 2.357 179.949 177.584 0.014 0.000 1.182 152 A CA 2.209 54.254 52.037 0.012 0.000 0.633 152 A CB -0.799 18.255 19.000 0.089 0.000 0.819 152 A HN 0.677 nan 8.150 nan 0.000 0.448 153 E N -0.349 119.827 120.200 -0.040 0.000 2.112 153 E HA -0.183 4.167 4.350 -0.000 0.000 0.190 153 E C 2.047 178.625 176.600 -0.037 0.000 0.979 153 E CA 1.109 57.500 56.400 -0.015 0.000 0.814 153 E CB -0.190 29.496 29.700 -0.023 0.000 0.762 153 E HN 0.609 nan 8.360 nan 0.000 0.460 154 K N -0.438 119.874 120.400 -0.147 0.000 2.218 154 K HA -0.192 4.128 4.320 -0.000 0.000 0.205 154 K C 1.348 177.943 176.600 -0.009 0.000 1.046 154 K CA 1.551 57.737 56.287 -0.168 0.000 0.933 154 K CB -0.062 32.216 32.500 -0.370 0.000 0.728 154 K HN 0.378 nan 8.250 nan 0.000 0.454 155 Y N -1.728 118.574 120.300 0.004 0.000 2.522 155 Y HA 0.154 4.704 4.550 -0.000 0.000 0.277 155 Y C 1.315 177.232 175.900 0.027 0.000 1.104 155 Y CA -0.194 57.914 58.100 0.013 0.000 1.260 155 Y CB 1.122 39.593 38.460 0.018 0.000 1.151 155 Y HN 0.270 nan 8.280 nan 0.000 0.539 156 G N 1.417 110.329 108.800 0.187 0.000 2.167 156 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.194 156 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.194 156 G C -0.519 174.469 174.900 0.147 0.000 1.027 156 G CA -0.379 44.800 45.100 0.130 0.000 0.717 156 G HN 0.090 nan 8.290 nan 0.000 0.501 157 I N 0.457 121.138 120.570 0.185 0.000 2.441 157 I HA 0.389 4.559 4.170 -0.000 0.000 0.295 157 I C -2.047 174.203 176.117 0.221 0.000 0.994 157 I CA -2.978 58.444 61.300 0.204 0.000 1.144 157 I CB 1.379 39.528 38.000 0.248 0.000 1.314 157 I HN -0.164 nan 8.210 nan 0.000 0.445 158 P HA 0.101 nan 4.420 nan 0.000 0.271 158 P C -1.245 176.293 177.300 0.397 0.000 1.216 158 P CA 0.257 63.534 63.100 0.295 0.000 0.776 158 P CB 0.318 32.254 31.700 0.392 0.000 0.881 159 Y N 3.723 124.107 120.300 0.140 0.000 2.446 159 Y HA 0.691 5.241 4.550 -0.000 0.000 0.345 159 Y C -1.627 174.260 175.900 -0.022 0.000 0.984 159 Y CA -1.015 57.191 58.100 0.177 0.000 1.058 159 Y CB 1.018 39.555 38.460 0.129 0.000 1.220 159 Y HN 0.204 nan 8.280 nan 0.000 0.455 160 F N 2.637 122.090 119.950 -0.829 0.000 2.588 160 F HA 0.411 4.938 4.527 -0.000 0.000 0.310 160 F C -0.594 174.684 175.800 -0.871 0.000 1.082 160 F CA -1.111 56.466 58.000 -0.705 0.000 0.929 160 F CB 2.203 41.036 39.000 -0.278 0.000 1.254 160 F HN 0.432 nan 8.300 nan 0.000 0.455 161 E N 1.571 121.539 120.200 -0.387 0.000 2.081 161 E HA 0.467 4.817 4.350 -0.000 0.000 0.276 161 E C -0.795 175.769 176.600 -0.060 0.000 0.950 161 E CA -0.438 55.839 56.400 -0.206 0.000 0.776 161 E CB 1.458 31.115 29.700 -0.071 0.000 1.094 161 E HN 0.657 nan 8.360 nan 0.000 0.402 162 T N -0.363 114.153 114.554 -0.062 0.000 2.907 162 T HA 0.493 4.843 4.350 -0.000 0.000 0.292 162 T C -0.388 174.335 174.700 0.039 0.000 1.043 162 T CA -0.928 61.191 62.100 0.031 0.000 1.003 162 T CB 1.842 70.780 68.868 0.117 0.000 1.084 162 T HN 0.168 nan 8.240 nan 0.000 0.483 163 S N 0.601 116.350 115.700 0.082 0.000 2.733 163 S HA 0.571 5.041 4.470 -0.000 0.000 0.307 163 S C 1.347 176.025 174.600 0.130 0.000 1.127 163 S CA -0.224 58.021 58.200 0.075 0.000 1.097 163 S CB 0.425 63.632 63.200 0.011 0.000 1.003 163 S HN 1.137 nan 8.310 nan 0.000 0.477 164 A N 4.474 127.436 122.820 0.237 0.000 2.084 164 A HA 0.071 4.391 4.320 -0.000 0.000 0.221 164 A C 2.172 179.932 177.584 0.293 0.000 1.161 164 A CA 1.980 54.209 52.037 0.319 0.000 0.653 164 A CB -0.861 18.394 19.000 0.425 0.000 0.802 164 A HN 1.183 nan 8.150 nan 0.000 0.457 165 A N -0.597 122.229 122.820 0.009 0.000 1.874 165 A HA -0.002 4.317 4.320 -0.000 0.000 0.214 165 A C 2.427 179.841 177.584 -0.282 0.000 1.189 165 A CA 2.200 53.877 52.037 -0.600 0.000 0.615 165 A CB -1.046 17.404 19.000 -0.918 0.000 0.830 165 A HN 0.752 nan 8.150 nan 0.000 0.443 166 T N -4.666 109.804 114.554 -0.140 0.000 3.035 166 T HA 0.371 4.721 4.350 -0.000 0.000 0.259 166 T C 1.497 176.185 174.700 -0.020 0.000 1.078 166 T CA 1.302 63.356 62.100 -0.077 0.000 1.132 166 T CB -0.028 68.809 68.868 -0.052 0.000 0.900 166 T HN 1.745 nan 8.240 nan 0.000 0.480 167 G N 1.112 109.923 108.800 0.018 0.000 2.141 167 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.242 167 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.242 167 G C -0.107 174.822 174.900 0.049 0.000 0.982 167 G CA 0.155 45.279 45.100 0.040 0.000 0.662 167 G HN 0.868 nan 8.290 nan 0.000 0.527 168 Q N 0.710 120.539 119.800 0.048 0.000 2.242 168 Q HA 0.227 4.567 4.340 -0.000 0.000 0.284 168 Q C 0.832 176.884 176.000 0.087 0.000 1.130 168 Q CA 0.514 56.349 55.803 0.054 0.000 0.940 168 Q CB -0.127 28.634 28.738 0.039 0.000 1.146 168 Q HN 0.439 nan 8.270 nan 0.000 0.388 169 N N 2.164 120.916 118.700 0.088 0.000 2.741 169 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 169 N C 0.336 175.898 175.510 0.087 0.000 1.115 169 N CA 0.871 53.984 53.050 0.104 0.000 0.724 169 N CB -1.683 36.917 38.487 0.189 0.000 1.090 169 N HN 0.405 nan 8.380 nan 0.000 0.558 170 V N 0.052 120.020 119.914 0.091 0.000 2.453 170 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 170 V C 2.184 178.285 176.094 0.012 0.000 1.048 170 V CA 1.602 63.942 62.300 0.067 0.000 1.049 170 V CB 0.003 31.826 31.823 0.000 0.000 0.672 170 V HN 0.269 nan 8.190 nan 0.000 0.457 171 E N 0.646 120.876 120.200 0.051 0.000 2.008 171 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 171 E C 2.104 178.685 176.600 -0.031 0.000 0.986 171 E CA 1.029 57.474 56.400 0.076 0.000 0.807 171 E CB -0.450 29.292 29.700 0.069 0.000 0.766 171 E HN 0.502 nan 8.360 nan 0.000 0.450 172 K N 1.041 121.418 120.400 -0.038 0.000 2.030 172 K HA -0.258 4.062 4.320 -0.000 0.000 0.222 172 K C 2.389 178.726 176.600 -0.439 0.000 1.056 172 K CA 2.713 58.939 56.287 -0.102 0.000 0.957 172 K CB -0.226 32.306 32.500 0.054 0.000 0.727 172 K HN 0.172 nan 8.250 nan 0.000 0.452 173 S N -0.068 115.188 115.700 -0.739 0.000 2.356 173 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 173 S C 2.137 176.422 174.600 -0.524 0.000 1.032 173 S CA 1.535 59.026 58.200 -1.181 0.000 1.005 173 S CB -0.792 61.936 63.200 -0.787 0.000 0.867 173 S HN 0.180 nan 8.310 nan 0.000 0.449 174 V N 2.855 122.580 119.914 -0.314 0.000 2.231 174 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 174 V C 2.791 178.744 176.094 -0.236 0.000 1.054 174 V CA 2.413 64.526 62.300 -0.311 0.000 1.015 174 V CB -1.017 30.448 31.823 -0.597 0.000 0.638 174 V HN 0.584 nan 8.190 nan 0.000 0.444 175 E N -0.407 119.699 120.200 -0.156 0.000 2.265 175 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 175 E C 2.183 178.762 176.600 -0.035 0.000 0.996 175 E CA 1.562 57.939 56.400 -0.038 0.000 0.832 175 E CB -0.241 29.480 29.700 0.036 0.000 0.756 175 E HN 0.623 nan 8.360 nan 0.000 0.491 176 T N 1.327 115.812 114.554 -0.115 0.000 2.812 176 T HA -0.114 4.236 4.350 -0.000 0.000 0.264 176 T C 1.818 176.491 174.700 -0.044 0.000 1.042 176 T CA 0.636 62.702 62.100 -0.056 0.000 1.140 176 T CB -0.132 68.674 68.868 -0.103 0.000 0.870 176 T HN 0.068 nan 8.240 nan 0.000 0.445 177 L N 0.933 122.099 121.223 -0.095 0.000 1.994 177 L HA 0.081 4.421 4.340 -0.000 0.000 0.208 177 L C 2.183 178.993 176.870 -0.100 0.000 1.071 177 L CA 1.493 56.286 54.840 -0.079 0.000 0.745 177 L CB -0.762 41.234 42.059 -0.104 0.000 0.892 177 L HN 0.126 nan 8.230 nan 0.000 0.431 178 L N -0.286 120.864 121.223 -0.122 0.000 2.189 178 L HA -0.245 4.095 4.340 -0.000 0.000 0.214 178 L C 2.196 178.931 176.870 -0.225 0.000 1.097 178 L CA 1.945 56.688 54.840 -0.162 0.000 0.764 178 L CB -0.682 41.312 42.059 -0.107 0.000 0.900 178 L HN 0.506 nan 8.230 nan 0.000 0.436 179 D N -0.970 119.367 120.400 -0.104 0.000 2.183 179 D HA -0.098 4.542 4.640 -0.000 0.000 0.205 179 D C 2.191 178.444 176.300 -0.077 0.000 0.962 179 D CA 0.762 54.725 54.000 -0.061 0.000 0.849 179 D CB 0.185 41.045 40.800 0.101 0.000 0.978 179 D HN 0.345 nan 8.370 nan 0.000 0.488 180 L N 0.686 121.880 121.223 -0.048 0.000 2.187 180 L HA -0.059 4.281 4.340 -0.000 0.000 0.213 180 L C 1.513 178.343 176.870 -0.066 0.000 1.100 180 L CA 0.482 55.306 54.840 -0.027 0.000 0.765 180 L CB -0.194 41.868 42.059 0.004 0.000 0.904 180 L HN 0.033 nan 8.230 nan 0.000 0.437 187 K N 1.529 121.907 120.400 -0.036 0.000 2.500 187 K HA 0.243 4.563 4.320 -0.000 0.000 0.206 187 K C 0.501 177.096 176.600 -0.008 0.000 1.034 187 K CA 0.360 56.638 56.287 -0.015 0.000 1.179 187 K CB 0.439 32.933 32.500 -0.010 0.000 0.884 187 K HN 0.387 nan 8.250 nan 0.000 0.493 188 C N 0.000 119.294 119.300 -0.010 0.000 2.653 188 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 188 C CA 0.000 59.018 59.018 -0.000 0.000 1.963 188 C CB 0.000 27.738 27.740 -0.003 0.000 2.134 188 C HN 0.000 nan 8.230 nan 0.000 0.568