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 1mem_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDSVDYRKK GYVTPVKNQG QcGSCWAFSS VGALEGQLKK KTGKLLNLSP DATA SEQUENCE QNLVDcVSEN DGcGGGYMTN AFQYVQKRGI DSEDAYPYVG QEEScMYNPT DATA SEQUENCE GKAXAKCRGY REIPEGNEKA LKRAVAVGPV SVAIDASLTS FQFYSKGVYD DATA SEQUENCE EScNSNLNHA VLAVGYGNKH WIIKNSWGEN WGNKGYILMA RNKNXXXNAc DATA SEQUENCE GIANLASFPK M 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.632 177.584 0.080 0.000 1.274 1 A CA 0.000 52.081 52.037 0.074 0.000 0.836 1 A CB 0.000 19.068 19.000 0.113 0.000 0.831 2 P HA 0.191 nan 4.420 nan 0.000 0.275 2 P C -0.587 176.789 177.300 0.126 0.000 1.270 2 P CA -1.004 62.125 63.100 0.049 0.000 0.791 2 P CB 0.683 32.366 31.700 -0.028 0.000 1.089 3 D N -2.151 118.285 120.400 0.059 0.000 2.354 3 D HA -0.009 nan 4.640 nan 0.000 0.209 3 D C -0.405 175.937 176.300 0.070 0.000 1.015 3 D CA 1.300 55.354 54.000 0.091 0.000 0.867 3 D CB 0.520 41.325 40.800 0.009 0.000 0.933 3 D HN 0.217 8.589 8.370 0.003 0.000 0.520 4 S N -2.026 113.598 115.700 -0.127 0.000 2.566 4 S HA 0.337 nan 4.470 nan 0.000 0.273 4 S C -1.546 172.739 174.600 -0.524 0.000 1.157 4 S CA -0.440 57.549 58.200 -0.353 0.000 0.938 4 S CB 2.325 65.405 63.200 -0.201 0.000 1.087 4 S HN -0.801 7.398 8.310 -0.120 0.039 0.474 5 V N 1.663 121.099 119.914 -0.796 0.000 2.808 5 V HA 0.403 nan 4.120 nan 0.000 0.308 5 V C -2.586 173.164 176.094 -0.574 0.000 1.099 5 V CA -0.525 61.348 62.300 -0.712 0.000 0.920 5 V CB 3.972 35.279 31.823 -0.859 0.000 1.014 5 V HN 0.602 8.230 8.190 -0.936 0.000 0.425 6 D N 4.901 124.998 120.400 -0.506 0.000 2.336 6 D HA 0.362 nan 4.640 nan 0.000 0.248 6 D C 0.192 176.301 176.300 -0.319 0.000 1.326 6 D CA -1.253 52.556 54.000 -0.317 0.000 0.973 6 D CB 0.857 41.542 40.800 -0.191 0.000 1.255 6 D HN -0.113 7.941 8.370 -0.528 0.000 0.558 7 Y N 4.700 124.928 120.300 -0.121 0.000 2.483 7 Y HA -0.426 nan 4.550 nan 0.000 0.291 7 Y C 1.440 177.330 175.900 -0.017 0.000 1.143 7 Y CA 3.249 61.267 58.100 -0.137 0.000 1.289 7 Y CB -0.386 37.986 38.460 -0.146 0.000 0.983 7 Y HN 0.450 8.612 8.280 -0.197 0.000 0.556 8 R N -0.869 119.691 120.500 0.100 0.000 2.081 8 R HA -0.376 nan 4.340 nan 0.000 0.235 8 R C 2.675 179.006 176.300 0.051 0.000 1.131 8 R CA 3.657 59.802 56.100 0.074 0.000 0.960 8 R CB -0.583 29.693 30.300 -0.040 0.000 0.856 8 R HN -0.238 8.204 8.270 0.050 -0.143 0.436 9 K N -0.577 119.818 120.400 -0.008 0.000 2.211 9 K HA -0.198 nan 4.320 nan 0.000 0.203 9 K C 1.483 178.101 176.600 0.030 0.000 1.050 9 K CA 2.414 58.693 56.287 -0.013 0.000 0.945 9 K CB -0.219 32.243 32.500 -0.064 0.000 0.732 9 K HN -0.404 7.878 8.250 -0.049 -0.061 0.451 10 K N -3.980 116.458 120.400 0.063 0.000 2.404 10 K HA 0.072 nan 4.320 nan 0.000 0.194 10 K C -0.117 176.681 176.600 0.329 0.000 1.023 10 K CA -0.532 55.849 56.287 0.156 0.000 1.094 10 K CB 0.128 32.672 32.500 0.073 0.000 0.841 10 K HN -0.651 7.463 8.250 0.041 0.161 0.523 11 G N -2.157 106.799 108.800 0.260 0.000 2.160 11 G HA2 -0.315 nan 3.960 nan 0.000 0.251 11 G HA3 -0.315 nan 3.960 nan 0.000 0.251 11 G C 0.160 175.238 174.900 0.297 0.000 1.008 11 G CA 0.770 46.009 45.100 0.233 0.000 0.724 11 G HN -0.429 7.797 8.290 0.188 0.177 0.514 12 Y N -2.408 117.956 120.300 0.106 0.000 2.457 12 Y HA 0.004 nan 4.550 nan 0.000 0.263 12 Y C -0.897 175.041 175.900 0.062 0.000 1.164 12 Y CA -0.110 58.026 58.100 0.060 0.000 1.274 12 Y CB 0.270 38.734 38.460 0.007 0.000 1.097 12 Y HN -0.477 8.116 8.280 0.523 0.000 0.523 13 V N -1.613 118.449 119.914 0.246 0.000 2.540 13 V HA 0.149 nan 4.120 nan 0.000 0.302 13 V C -0.122 176.066 176.094 0.156 0.000 1.035 13 V CA -1.096 61.324 62.300 0.199 0.000 0.873 13 V CB 1.568 33.538 31.823 0.245 0.000 0.992 13 V HN -0.560 7.717 8.190 0.249 0.062 0.428 14 T N 4.294 118.924 114.554 0.127 0.000 2.816 14 T HA 0.447 nan 4.350 nan 0.000 0.282 14 T C -1.998 172.772 174.700 0.118 0.000 0.993 14 T CA -2.721 59.441 62.100 0.102 0.000 0.994 14 T CB -0.317 68.596 68.868 0.076 0.000 1.025 14 T HN 0.326 8.638 8.240 0.121 0.000 0.529 15 P HA -0.089 nan 4.420 nan 0.000 0.269 15 P C -0.991 176.354 177.300 0.074 0.000 1.217 15 P CA -0.326 62.836 63.100 0.102 0.000 0.783 15 P CB 0.400 32.147 31.700 0.080 0.000 0.898 16 V N 0.360 120.309 119.914 0.058 0.000 2.585 16 V HA -0.165 nan 4.120 nan 0.000 0.296 16 V C 0.086 176.157 176.094 -0.037 0.000 1.035 16 V CA 1.035 63.314 62.300 -0.034 0.000 1.084 16 V CB -0.533 31.254 31.823 -0.060 0.000 0.953 16 V HN 0.322 8.572 8.190 0.100 0.000 0.483 17 K N 5.842 126.180 120.400 -0.103 0.000 2.245 17 K HA 0.257 nan 4.320 nan 0.000 0.234 17 K C -1.921 174.486 176.600 -0.322 0.000 1.021 17 K CA -3.232 52.966 56.287 -0.148 0.000 0.898 17 K CB 2.468 34.936 32.500 -0.054 0.000 1.163 17 K HN 0.243 8.409 8.250 -0.140 0.000 0.459 18 N N -0.912 117.583 118.700 -0.341 0.000 2.399 18 N HA 0.242 nan 4.740 nan 0.000 0.284 18 N C -0.168 175.076 175.510 -0.444 0.000 1.025 18 N CA -1.021 51.838 53.050 -0.318 0.000 0.885 18 N CB 1.481 39.909 38.487 -0.099 0.000 1.339 18 N HN -0.036 8.196 8.380 -0.247 0.000 0.487 19 Q N 3.281 122.744 119.800 -0.563 0.000 2.369 19 Q HA -0.054 nan 4.340 nan 0.000 0.206 19 Q C 0.541 176.619 176.000 0.130 0.000 0.963 19 Q CA 1.243 56.866 55.803 -0.300 0.000 0.894 19 Q CB 0.603 29.207 28.738 -0.223 0.000 0.965 19 Q HN 0.688 8.650 8.270 -0.514 0.000 0.475 20 G N 0.534 109.345 108.800 0.017 0.000 2.528 20 G HA2 -0.503 nan 3.960 nan 0.000 0.262 20 G HA3 -0.503 nan 3.960 nan 0.000 0.262 20 G C -0.410 174.478 174.900 -0.020 0.000 1.200 20 G CA 0.786 45.908 45.100 0.036 0.000 0.951 20 G HN -0.107 8.103 8.290 -0.073 0.036 0.566 21 Q N 0.637 120.432 119.800 -0.008 0.000 2.378 21 Q HA -0.021 nan 4.340 nan 0.000 0.205 21 Q C 0.134 176.125 176.000 -0.015 0.000 0.954 21 Q CA 0.284 56.063 55.803 -0.039 0.000 0.901 21 Q CB 0.494 29.210 28.738 -0.037 0.000 0.981 21 Q HN 0.294 8.572 8.270 0.013 0.000 0.483 22 c N 0.348 118.972 118.600 0.040 0.000 2.566 22 c HA 0.092 nan 4.570 nan 0.000 0.393 22 c C 1.200 175.342 174.090 0.086 0.000 1.309 22 c CA -0.745 55.624 56.329 0.068 0.000 1.801 22 c CB 0.062 42.633 42.510 0.102 0.000 2.493 22 c HN -0.605 7.617 8.230 0.076 0.053 0.575 23 G N 7.812 116.653 108.800 0.068 0.000 3.392 23 G HA2 0.012 nan 3.960 nan 0.000 0.247 23 G HA3 0.012 nan 3.960 nan 0.000 0.247 23 G C -0.780 174.197 174.900 0.129 0.000 1.161 23 G CA 0.111 45.262 45.100 0.085 0.000 1.739 23 G HN 0.393 8.716 8.290 0.054 0.000 0.619 24 S N -0.544 115.207 115.700 0.084 0.000 2.768 24 S HA 0.221 nan 4.470 nan 0.000 0.246 24 S C 1.540 176.025 174.600 -0.193 0.000 1.006 24 S CA -0.277 57.820 58.200 -0.172 0.000 1.075 24 S CB 0.735 63.864 63.200 -0.117 0.000 0.786 24 S HN -0.187 8.117 8.310 0.134 0.087 0.468 25 C N -0.317 119.016 119.300 0.056 0.000 2.403 25 C HA -0.211 nan 4.460 nan 0.000 0.277 25 C C 1.727 176.722 174.990 0.009 0.000 1.248 25 C CA 1.964 61.048 59.018 0.111 0.000 1.762 25 C CB -1.820 26.082 27.740 0.269 0.000 2.014 25 C HN 0.414 8.627 8.230 0.132 0.096 0.486 26 W N 0.543 121.838 121.300 -0.009 0.000 2.363 26 W HA -0.397 nan 4.660 nan 0.000 0.296 26 W C 1.109 177.552 176.519 -0.126 0.000 1.212 26 W CA 1.582 58.865 57.345 -0.103 0.000 1.260 26 W CB -1.392 27.974 29.460 -0.158 0.000 1.131 26 W HN -0.258 8.002 8.180 0.161 0.016 0.530 27 A N 1.149 123.357 122.820 -1.020 0.000 1.898 27 A HA -0.319 nan 4.320 nan 0.000 0.216 27 A C 1.997 179.219 177.584 -0.604 0.000 1.181 27 A CA 2.881 54.297 52.037 -1.035 0.000 0.620 27 A CB -1.025 17.115 19.000 -1.434 0.000 0.819 27 A HN -0.142 6.944 8.150 -1.572 0.120 0.442 28 F N -2.197 117.516 119.950 -0.395 0.000 2.186 28 F HA -0.284 nan 4.527 nan 0.000 0.299 28 F C 2.108 177.803 175.800 -0.175 0.000 1.090 28 F CA 3.982 61.819 58.000 -0.271 0.000 1.307 28 F CB -0.268 38.566 39.000 -0.276 0.000 1.019 28 F HN -0.506 7.678 8.300 -0.192 0.000 0.489 29 S N -0.591 115.111 115.700 0.003 0.000 2.359 29 S HA -0.389 nan 4.470 nan 0.000 0.224 29 S C 2.478 177.101 174.600 0.038 0.000 1.035 29 S CA 3.876 62.075 58.200 -0.003 0.000 1.018 29 S CB -0.338 62.843 63.200 -0.031 0.000 0.876 29 S HN 0.170 8.476 8.310 -0.008 0.000 0.448 30 S N 1.876 117.565 115.700 -0.017 0.000 2.353 30 S HA -0.282 nan 4.470 nan 0.000 0.222 30 S C 2.236 176.928 174.600 0.153 0.000 1.035 30 S CA 3.730 61.947 58.200 0.028 0.000 1.025 30 S CB -0.019 63.094 63.200 -0.144 0.000 0.902 30 S HN -0.158 8.112 8.310 -0.067 0.000 0.440 31 V N -3.065 116.848 119.914 -0.002 0.000 2.490 31 V HA -0.161 nan 4.120 nan 0.000 0.250 31 V C 1.724 177.848 176.094 0.051 0.000 1.061 31 V CA 3.272 65.574 62.300 0.003 0.000 1.064 31 V CB -1.125 30.624 31.823 -0.124 0.000 0.670 31 V HN 0.113 8.232 8.190 -0.117 0.000 0.461 32 G N -0.247 108.588 108.800 0.057 0.000 2.422 32 G HA2 -0.404 nan 3.960 nan 0.000 0.218 32 G HA3 -0.404 nan 3.960 nan 0.000 0.218 32 G C 0.511 175.469 174.900 0.097 0.000 1.146 32 G CA 2.167 47.312 45.100 0.076 0.000 0.769 32 G HN 0.026 8.333 8.290 0.038 0.006 0.547 33 A N 1.851 124.758 122.820 0.144 0.000 1.929 33 A HA -0.123 nan 4.320 nan 0.000 0.216 33 A C 2.056 179.695 177.584 0.091 0.000 1.176 33 A CA 2.586 54.710 52.037 0.145 0.000 0.628 33 A CB -0.719 18.438 19.000 0.262 0.000 0.816 33 A HN -0.557 7.688 8.150 0.176 0.010 0.444 34 L N -1.932 119.366 121.223 0.125 0.000 2.056 34 L HA -0.478 nan 4.340 nan 0.000 0.207 34 L C 2.303 179.195 176.870 0.037 0.000 1.078 34 L CA 3.347 58.231 54.840 0.075 0.000 0.749 34 L CB -0.200 41.933 42.059 0.122 0.000 0.901 34 L HN -0.165 8.183 8.230 0.196 0.000 0.433 35 E N -1.250 118.975 120.200 0.042 0.000 2.110 35 E HA -0.376 nan 4.350 nan 0.000 0.193 35 E C 2.815 179.412 176.600 -0.005 0.000 0.988 35 E CA 3.387 59.798 56.400 0.019 0.000 0.804 35 E CB -0.534 29.187 29.700 0.035 0.000 0.745 35 E HN 0.458 8.749 8.360 0.061 0.105 0.458 36 G N -0.900 107.912 108.800 0.019 0.000 2.404 36 G HA2 -0.307 nan 3.960 nan 0.000 0.215 36 G HA3 -0.307 nan 3.960 nan 0.000 0.215 36 G C 1.516 176.393 174.900 -0.039 0.000 1.174 36 G CA 1.917 47.032 45.100 0.026 0.000 0.780 36 G HN -0.361 7.857 8.290 0.040 0.096 0.537 37 Q N 1.681 121.463 119.800 -0.030 0.000 2.119 37 Q HA -0.208 nan 4.340 nan 0.000 0.201 37 Q C 2.638 178.596 176.000 -0.069 0.000 0.972 37 Q CA 1.989 57.768 55.803 -0.041 0.000 0.847 37 Q CB -0.583 28.141 28.738 -0.024 0.000 0.903 37 Q HN -0.518 7.746 8.270 -0.010 0.000 0.433 38 L N 0.647 121.832 121.223 -0.064 0.000 1.994 38 L HA -0.375 nan 4.340 nan 0.000 0.208 38 L C 1.351 178.146 176.870 -0.124 0.000 1.071 38 L CA 3.443 58.243 54.840 -0.066 0.000 0.745 38 L CB -0.377 41.660 42.059 -0.038 0.000 0.892 38 L HN 0.280 8.484 8.230 -0.044 0.000 0.431 39 K N -0.962 119.319 120.400 -0.199 0.000 2.044 39 K HA -0.450 nan 4.320 nan 0.000 0.210 39 K C 2.278 178.631 176.600 -0.413 0.000 1.049 39 K CA 2.948 59.033 56.287 -0.337 0.000 0.927 39 K CB -0.616 31.571 32.500 -0.522 0.000 0.713 39 K HN -0.286 7.862 8.250 -0.169 0.000 0.443 40 K N -1.441 118.694 120.400 -0.442 0.000 2.147 40 K HA -0.244 nan 4.320 nan 0.000 0.205 40 K C 2.033 178.569 176.600 -0.106 0.000 1.049 40 K CA 2.938 59.078 56.287 -0.245 0.000 0.936 40 K CB 0.066 32.547 32.500 -0.031 0.000 0.722 40 K HN -0.428 7.576 8.250 -0.411 0.000 0.446 41 K N -2.575 117.769 120.400 -0.093 0.000 2.166 41 K HA -0.029 nan 4.320 nan 0.000 0.201 41 K C 1.719 178.291 176.600 -0.047 0.000 1.052 41 K CA 1.966 58.223 56.287 -0.050 0.000 0.969 41 K CB 0.414 32.893 32.500 -0.035 0.000 0.761 41 K HN -0.084 7.978 8.250 -0.112 0.121 0.459 42 T N -7.933 106.583 114.554 -0.063 0.000 2.985 42 T HA 0.192 nan 4.350 nan 0.000 0.254 42 T C 1.618 176.285 174.700 -0.055 0.000 1.021 42 T CA -0.735 61.337 62.100 -0.047 0.000 0.957 42 T CB 0.984 69.830 68.868 -0.036 0.000 1.047 42 T HN 0.305 8.494 8.240 -0.085 0.000 0.511 43 G N 2.166 110.912 108.800 -0.090 0.000 2.179 43 G HA2 -0.456 nan 3.960 nan 0.000 0.260 43 G HA3 -0.456 nan 3.960 nan 0.000 0.260 43 G C -1.647 173.207 174.900 -0.077 0.000 0.977 43 G CA 0.161 45.209 45.100 -0.086 0.000 0.641 43 G HN 0.341 8.459 8.290 -0.122 0.099 0.533 44 K N 0.293 120.649 120.400 -0.073 0.000 2.164 44 K HA 0.488 nan 4.320 nan 0.000 0.258 44 K C -2.029 174.534 176.600 -0.062 0.000 0.951 44 K CA -1.595 54.662 56.287 -0.050 0.000 0.844 44 K CB 1.729 34.211 32.500 -0.029 0.000 1.099 44 K HN -0.623 7.508 8.250 -0.079 0.071 0.435 45 L N 1.836 123.036 121.223 -0.039 0.000 2.305 45 L HA 0.298 nan 4.340 nan 0.000 0.284 45 L C -1.125 175.744 176.870 -0.001 0.000 1.013 45 L CA -0.685 54.139 54.840 -0.028 0.000 0.819 45 L CB 1.085 43.138 42.059 -0.010 0.000 1.227 45 L HN 0.151 8.367 8.230 -0.024 0.000 0.417 46 L N 4.559 125.784 121.223 0.004 0.000 2.350 46 L HA 0.225 nan 4.340 nan 0.000 0.260 46 L C -1.637 175.248 176.870 0.025 0.000 1.015 46 L CA -1.576 53.274 54.840 0.017 0.000 0.821 46 L CB 3.621 45.690 42.059 0.017 0.000 1.370 46 L HN 0.034 8.262 8.230 -0.004 0.000 0.416 47 N N 0.871 119.590 118.700 0.031 0.000 2.430 47 N HA 0.136 nan 4.740 nan 0.000 0.265 47 N C -1.020 174.505 175.510 0.025 0.000 1.100 47 N CA -0.139 52.930 53.050 0.031 0.000 0.961 47 N CB 0.304 38.814 38.487 0.039 0.000 1.075 47 N HN 0.057 8.456 8.380 0.033 0.000 0.478 48 L N 3.111 124.339 121.223 0.009 0.000 2.416 48 L HA 0.368 nan 4.340 nan 0.000 0.262 48 L C -0.438 176.408 176.870 -0.041 0.000 1.093 48 L CA -0.743 54.100 54.840 0.006 0.000 0.801 48 L CB 1.559 43.625 42.059 0.012 0.000 1.191 48 L HN 0.278 8.865 8.230 0.004 -0.355 0.459 49 S N 0.982 116.661 115.700 -0.036 0.000 2.404 49 S HA 0.408 nan 4.470 nan 0.000 0.309 49 S C -0.454 173.997 174.600 -0.249 0.000 1.076 49 S CA -3.049 55.092 58.200 -0.099 0.000 1.095 49 S CB 0.670 63.864 63.200 -0.010 0.000 0.972 49 S HN 0.197 8.513 8.310 0.011 0.000 0.484 50 P HA -0.227 nan 4.420 nan 0.000 0.218 50 P C 1.124 178.162 177.300 -0.436 0.000 1.149 50 P CA 2.552 65.271 63.100 -0.634 0.000 0.817 50 P CB 0.295 31.177 31.700 -1.364 0.000 0.785 51 Q N -2.214 117.442 119.800 -0.241 0.000 2.170 51 Q HA -0.341 nan 4.340 nan 0.000 0.203 51 Q C 2.095 177.692 176.000 -0.671 0.000 0.976 51 Q CA 3.538 59.173 55.803 -0.280 0.000 0.858 51 Q CB -0.787 27.876 28.738 -0.125 0.000 0.907 51 Q HN 0.382 8.550 8.270 -0.137 0.019 0.433 52 N N -0.489 117.665 118.700 -0.910 0.000 2.166 52 N HA -0.237 nan 4.740 nan 0.000 0.186 52 N C 2.106 177.351 175.510 -0.441 0.000 1.019 52 N CA 2.885 55.356 53.050 -0.964 0.000 0.856 52 N CB -0.300 37.943 38.487 -0.406 0.000 0.993 52 N HN -0.497 7.369 8.380 -0.656 0.121 0.426 53 L N -1.801 119.218 121.223 -0.340 0.000 2.044 53 L HA -0.243 nan 4.340 nan 0.000 0.205 53 L C 1.694 178.506 176.870 -0.097 0.000 1.075 53 L CA 2.844 57.552 54.840 -0.220 0.000 0.747 53 L CB -0.080 41.857 42.059 -0.204 0.000 0.903 53 L HN -0.520 7.381 8.230 -0.368 0.109 0.435 54 V N -2.771 117.016 119.914 -0.211 0.000 2.490 54 V HA -0.450 nan 4.120 nan 0.000 0.250 54 V C 0.821 176.924 176.094 0.014 0.000 1.061 54 V CA 3.678 65.975 62.300 -0.005 0.000 1.064 54 V CB -0.614 31.160 31.823 -0.081 0.000 0.670 54 V HN 0.173 8.151 8.190 -0.354 0.000 0.461 55 D N -1.515 118.834 120.400 -0.085 0.000 2.183 55 D HA -0.005 nan 4.640 nan 0.000 0.205 55 D C 1.162 177.428 176.300 -0.057 0.000 0.962 55 D CA 2.386 56.370 54.000 -0.028 0.000 0.849 55 D CB 0.504 41.341 40.800 0.061 0.000 0.978 55 D HN -0.155 8.092 8.370 -0.183 0.013 0.488 56 c N -2.797 115.687 118.600 -0.193 0.000 2.865 56 c HA 0.137 nan 4.570 nan 0.000 0.280 56 c C 0.647 174.428 174.090 -0.514 0.000 1.255 56 c CA 0.383 56.508 56.329 -0.340 0.000 1.705 56 c CB 0.508 42.739 42.510 -0.466 0.000 2.080 56 c HN -0.551 7.526 8.230 -0.254 0.000 0.591 57 V N 3.666 123.324 119.914 -0.426 0.000 2.313 57 V HA 0.035 nan 4.120 nan 0.000 0.252 57 V C 0.513 176.506 176.094 -0.169 0.000 1.112 57 V CA -0.182 61.933 62.300 -0.309 0.000 0.984 57 V CB -2.217 29.475 31.823 -0.218 0.000 1.157 57 V HN -0.097 7.928 8.190 -0.275 0.000 0.493 58 S N 9.150 124.784 115.700 -0.111 0.000 2.419 58 S HA -0.352 nan 4.470 nan 0.000 0.233 58 S C 0.442 174.991 174.600 -0.085 0.000 1.016 58 S CA 2.808 60.966 58.200 -0.071 0.000 0.974 58 S CB 0.111 63.294 63.200 -0.028 0.000 0.786 58 S HN 0.230 8.483 8.310 -0.095 0.000 0.492 59 E N -0.688 119.455 120.200 -0.097 0.000 2.347 59 E HA -0.039 nan 4.350 nan 0.000 0.196 59 E C -0.025 176.470 176.600 -0.175 0.000 1.008 59 E CA 0.561 56.899 56.400 -0.103 0.000 0.852 59 E CB -0.250 29.403 29.700 -0.078 0.000 0.783 59 E HN 0.371 8.651 8.360 -0.086 0.027 0.505 60 N N -1.550 116.986 118.700 -0.273 0.000 2.502 60 N HA 0.244 nan 4.740 nan 0.000 0.280 60 N C -0.567 174.777 175.510 -0.277 0.000 1.223 60 N CA -0.847 51.936 53.050 -0.445 0.000 0.966 60 N CB 2.435 40.357 38.487 -0.941 0.000 1.203 60 N HN -0.492 7.565 8.380 -0.243 0.178 0.565 61 D N -0.229 120.006 120.400 -0.275 0.000 2.615 61 D HA 0.268 nan 4.640 nan 0.000 0.236 61 D C 0.098 176.419 176.300 0.034 0.000 1.233 61 D CA -0.715 53.224 54.000 -0.102 0.000 0.829 61 D CB 0.092 40.829 40.800 -0.105 0.000 1.024 61 D HN 0.201 8.305 8.370 -0.444 0.000 0.490 62 G N -0.533 108.360 108.800 0.155 0.000 2.629 62 G HA2 -0.579 nan 3.960 nan 0.000 0.313 62 G HA3 -0.579 nan 3.960 nan 0.000 0.313 62 G C 0.710 175.807 174.900 0.329 0.000 1.217 62 G CA 1.405 46.668 45.100 0.271 0.000 0.994 62 G HN 0.096 8.382 8.290 0.100 0.063 0.549 63 c N 4.846 123.545 118.600 0.165 0.000 2.500 63 c HA 0.068 nan 4.570 nan 0.000 0.273 63 c C 1.952 176.113 174.090 0.119 0.000 1.428 63 c CA 0.887 57.297 56.329 0.134 0.000 1.766 63 c CB -1.309 41.240 42.510 0.065 0.000 1.817 63 c HN 0.485 8.779 8.230 0.107 0.000 0.543 64 G N -1.842 107.015 108.800 0.095 0.000 3.233 64 G HA2 0.007 nan 3.960 nan 0.000 0.227 64 G HA3 0.007 nan 3.960 nan 0.000 0.227 64 G C -0.828 174.082 174.900 0.017 0.000 1.175 64 G CA -0.071 45.052 45.100 0.039 0.000 0.781 64 G HN 0.013 8.214 8.290 0.098 0.147 0.542 65 G N -1.036 107.821 108.800 0.096 0.000 2.497 65 G HA2 -0.211 nan 3.960 nan 0.000 0.686 65 G HA3 -0.211 nan 3.960 nan 0.000 0.686 65 G C -2.297 172.329 174.900 -0.457 0.000 1.288 65 G CA -0.453 44.630 45.100 -0.028 0.000 0.899 65 G HN -0.710 7.657 8.290 0.249 0.072 0.608 66 G N -1.172 107.122 108.800 -0.844 0.000 2.321 66 G HA2 0.161 nan 3.960 nan 0.000 0.296 66 G HA3 0.161 nan 3.960 nan 0.000 0.296 66 G C -2.029 172.180 174.900 -1.152 0.000 1.287 66 G CA -0.050 44.255 45.100 -1.325 0.000 0.846 66 G HN -0.162 7.799 8.290 -0.549 0.000 0.508 67 Y N -2.234 117.678 120.300 -0.648 0.000 2.536 67 Y HA 0.257 nan 4.550 nan 0.000 0.347 67 Y C 0.490 176.171 175.900 -0.365 0.000 1.000 67 Y CA -1.165 56.715 58.100 -0.367 0.000 1.051 67 Y CB 3.091 41.370 38.460 -0.302 0.000 1.259 67 Y HN -0.134 7.989 8.280 -0.765 -0.302 0.468 68 M N 1.471 120.991 119.600 -0.133 0.000 2.175 68 M HA -0.235 nan 4.480 nan 0.000 0.264 68 M C 1.602 177.419 176.300 -0.805 0.000 1.063 68 M CA 3.645 58.666 55.300 -0.465 0.000 1.119 68 M CB -0.489 31.862 32.600 -0.415 0.000 1.377 68 M HN 0.415 8.697 8.290 -0.014 0.000 0.415 69 T N -3.062 111.177 114.554 -0.525 0.000 2.720 69 T HA -0.358 nan 4.350 nan 0.000 0.268 69 T C 2.005 176.439 174.700 -0.444 0.000 1.037 69 T CA 3.572 65.260 62.100 -0.687 0.000 1.144 69 T CB -1.134 67.326 68.868 -0.680 0.000 0.864 69 T HN 0.367 8.411 8.240 -0.327 0.000 0.444 70 N N 2.262 120.794 118.700 -0.279 0.000 2.166 70 N HA -0.286 nan 4.740 nan 0.000 0.186 70 N C 1.569 177.019 175.510 -0.099 0.000 1.019 70 N CA 2.897 55.853 53.050 -0.157 0.000 0.856 70 N CB -0.436 37.946 38.487 -0.176 0.000 0.993 70 N HN 0.088 8.314 8.380 -0.257 0.000 0.426 71 A N 0.890 123.599 122.820 -0.185 0.000 1.873 71 A HA -0.179 nan 4.320 nan 0.000 0.215 71 A C 2.095 179.731 177.584 0.086 0.000 1.186 71 A CA 2.768 54.787 52.037 -0.030 0.000 0.616 71 A CB -0.672 18.304 19.000 -0.039 0.000 0.823 71 A HN -0.697 7.160 8.150 -0.311 0.106 0.442 72 F N -2.007 117.962 119.950 0.031 0.000 2.095 72 F HA -0.401 nan 4.527 nan 0.000 0.298 72 F C 2.407 178.262 175.800 0.091 0.000 1.104 72 F CA 1.998 60.027 58.000 0.047 0.000 1.232 72 F CB -1.122 37.873 39.000 -0.009 0.000 0.987 72 F HN -0.035 7.972 8.300 -0.488 0.000 0.475 73 Q N -0.952 119.009 119.800 0.268 0.000 2.061 73 Q HA -0.455 nan 4.340 nan 0.000 0.204 73 Q C 2.192 178.267 176.000 0.125 0.000 0.984 73 Q CA 3.350 59.278 55.803 0.208 0.000 0.846 73 Q CB -0.082 28.759 28.738 0.172 0.000 0.902 73 Q HN -0.057 8.314 8.270 0.169 0.000 0.421 74 Y N 0.472 120.797 120.300 0.041 0.000 2.165 74 Y HA -0.470 nan 4.550 nan 0.000 0.286 74 Y C 1.786 177.684 175.900 -0.003 0.000 1.155 74 Y CA 3.700 61.803 58.100 0.005 0.000 1.164 74 Y CB -0.020 38.434 38.460 -0.010 0.000 0.978 74 Y HN -0.239 8.185 8.280 0.240 0.000 0.513 75 V N -0.634 119.212 119.914 -0.114 0.000 2.407 75 V HA -0.560 nan 4.120 nan 0.000 0.248 75 V C 1.872 177.852 176.094 -0.190 0.000 1.055 75 V CA 4.146 66.327 62.300 -0.198 0.000 1.049 75 V CB -1.225 30.645 31.823 0.078 0.000 0.662 75 V HN 0.022 8.322 8.190 0.182 0.000 0.455 76 Q N 0.806 120.565 119.800 -0.068 0.000 2.079 76 Q HA -0.310 nan 4.340 nan 0.000 0.200 76 Q C 1.297 177.235 176.000 -0.105 0.000 0.974 76 Q CA 2.858 58.630 55.803 -0.051 0.000 0.840 76 Q CB 0.042 28.791 28.738 0.019 0.000 0.898 76 Q HN 0.010 8.205 8.270 0.016 0.085 0.430 77 K N -2.559 117.761 120.400 -0.134 0.000 2.878 77 K HA -0.098 nan 4.320 nan 0.000 0.242 77 K C 0.209 176.680 176.600 -0.215 0.000 0.985 77 K CA 0.464 56.671 56.287 -0.133 0.000 1.168 77 K CB -0.764 31.684 32.500 -0.087 0.000 0.993 77 K HN -0.255 7.924 8.250 -0.118 0.000 0.476 78 R N -4.259 116.104 120.500 -0.228 0.000 2.486 78 R HA 0.049 nan 4.340 nan 0.000 0.200 78 R C -2.009 174.242 176.300 -0.083 0.000 0.729 78 R CA -0.246 55.787 56.100 -0.112 0.000 0.920 78 R CB 0.617 30.884 30.300 -0.054 0.000 1.234 78 R HN 0.306 8.311 8.270 -0.237 0.123 0.628 79 G N -2.320 106.389 108.800 -0.151 0.000 2.347 79 G HA2 0.171 nan 3.960 nan 0.000 0.303 79 G HA3 0.171 nan 3.960 nan 0.000 0.303 79 G C -2.947 171.904 174.900 -0.081 0.000 1.481 79 G CA 0.831 45.908 45.100 -0.038 0.000 0.914 79 G HN -0.465 7.674 8.290 -0.253 0.000 0.638 80 I N -0.851 119.792 120.570 0.121 0.000 2.722 80 I HA 0.475 nan 4.170 nan 0.000 0.295 80 I C -2.448 173.851 176.117 0.303 0.000 1.161 80 I CA -2.172 59.251 61.300 0.205 0.000 1.032 80 I CB 3.518 41.598 38.000 0.134 0.000 1.244 80 I HN 0.486 8.781 8.210 0.142 0.000 0.421 81 D N 5.994 126.625 120.400 0.385 0.000 2.358 81 D HA 0.435 nan 4.640 nan 0.000 0.244 81 D C -0.105 176.293 176.300 0.162 0.000 1.163 81 D CA -0.150 54.013 54.000 0.272 0.000 0.945 81 D CB 1.243 42.236 40.800 0.322 0.000 1.152 81 D HN 0.388 9.036 8.370 0.463 0.000 0.451 82 S N -0.564 115.208 115.700 0.120 0.000 2.614 82 S HA 0.148 nan 4.470 nan 0.000 0.265 82 S C 0.875 175.533 174.600 0.097 0.000 1.303 82 S CA -0.103 58.147 58.200 0.084 0.000 1.000 82 S CB 1.540 64.777 63.200 0.063 0.000 0.935 82 S HN -0.300 8.078 8.310 0.113 0.000 0.551 83 E N 1.534 121.777 120.200 0.072 0.000 2.085 83 E HA -0.334 nan 4.350 nan 0.000 0.194 83 E C 2.274 178.935 176.600 0.102 0.000 0.994 83 E CA 3.012 59.461 56.400 0.082 0.000 0.801 83 E CB -0.098 29.640 29.700 0.062 0.000 0.743 83 E HN 0.349 8.649 8.360 0.056 0.093 0.453 84 D N -0.301 120.145 120.400 0.077 0.000 2.149 84 D HA -0.264 nan 4.640 nan 0.000 0.198 84 D C 1.195 177.532 176.300 0.062 0.000 0.990 84 D CA 2.675 56.713 54.000 0.063 0.000 0.839 84 D CB -0.687 40.139 40.800 0.044 0.000 0.948 84 D HN 0.203 8.612 8.370 0.066 0.000 0.460 85 A N -2.742 120.122 122.820 0.073 0.000 2.208 85 A HA -0.094 nan 4.320 nan 0.000 0.209 85 A C -0.647 176.991 177.584 0.090 0.000 1.161 85 A CA 0.809 52.876 52.037 0.050 0.000 0.782 85 A CB 1.209 20.229 19.000 0.033 0.000 0.816 85 A HN -0.541 7.541 8.150 0.083 0.118 0.477 86 Y N -1.377 118.937 120.300 0.023 0.000 2.580 86 Y HA 0.240 nan 4.550 nan 0.000 0.305 86 Y C -3.298 172.628 175.900 0.043 0.000 1.069 86 Y CA -3.976 54.143 58.100 0.032 0.000 1.193 86 Y CB 0.807 39.302 38.460 0.058 0.000 1.126 86 Y HN -0.606 7.627 8.280 0.209 0.173 0.610 87 P HA -0.201 nan 4.420 nan 0.000 0.265 87 P C -1.662 175.766 177.300 0.213 0.000 1.187 87 P CA 0.068 63.285 63.100 0.195 0.000 0.766 87 P CB 0.494 32.267 31.700 0.121 0.000 0.820 88 Y N 3.686 124.024 120.300 0.064 0.000 2.496 88 Y HA -0.229 nan 4.550 nan 0.000 0.334 88 Y C -1.072 174.862 175.900 0.057 0.000 1.080 88 Y CA 1.146 59.269 58.100 0.038 0.000 1.355 88 Y CB 0.470 38.962 38.460 0.054 0.000 1.193 88 Y HN -0.062 8.746 8.280 0.295 -0.351 0.523 89 V N 6.294 125.906 119.914 -0.503 0.000 3.379 89 V HA 0.216 nan 4.120 nan 0.000 0.249 89 V C 0.053 175.819 176.094 -0.546 0.000 1.184 89 V CA -0.882 61.197 62.300 -0.368 0.000 1.106 89 V CB 0.388 32.107 31.823 -0.173 0.000 0.826 89 V HN 0.554 8.436 8.190 -0.512 0.000 0.465 90 G N -1.265 106.914 108.800 -1.036 0.000 2.165 90 G HA2 -0.097 nan 3.960 nan 0.000 0.226 90 G HA3 -0.097 nan 3.960 nan 0.000 0.226 90 G C -1.731 173.018 174.900 -0.251 0.000 1.035 90 G CA 0.204 44.942 45.100 -0.604 0.000 0.744 90 G HN -0.157 7.236 8.290 -1.494 0.000 0.501 91 Q N -4.770 114.888 119.800 -0.235 0.000 2.468 91 Q HA 0.134 nan 4.340 nan 0.000 0.263 91 Q C -2.113 173.838 176.000 -0.082 0.000 0.979 91 Q CA -1.752 53.986 55.803 -0.109 0.000 0.932 91 Q CB 2.103 30.792 28.738 -0.081 0.000 1.462 91 Q HN -0.926 7.154 8.270 -0.317 0.000 0.403 92 E N 3.146 123.326 120.200 -0.034 0.000 2.376 92 E HA -0.205 nan 4.350 nan 0.000 0.266 92 E C -0.881 175.718 176.600 -0.002 0.000 1.009 92 E CA 0.556 56.950 56.400 -0.009 0.000 0.902 92 E CB 0.511 30.220 29.700 0.014 0.000 0.972 92 E HN 0.221 8.568 8.360 -0.022 0.000 0.439 93 E N 5.774 125.984 120.200 0.017 0.000 2.423 93 E HA 0.186 nan 4.350 nan 0.000 0.269 93 E C -1.751 174.879 176.600 0.051 0.000 0.948 93 E CA -1.625 54.793 56.400 0.030 0.000 0.802 93 E CB 2.583 32.306 29.700 0.039 0.000 1.339 93 E HN 0.081 8.824 8.360 0.025 -0.368 0.445 94 S N 0.325 116.054 115.700 0.048 0.000 2.568 94 S HA -0.072 nan 4.470 nan 0.000 0.282 94 S C -0.015 174.645 174.600 0.100 0.000 1.338 94 S CA 0.318 58.551 58.200 0.056 0.000 1.045 94 S CB 0.476 63.700 63.200 0.039 0.000 0.873 94 S HN 0.004 8.335 8.310 0.035 0.000 0.516 95 c N 4.442 123.105 118.600 0.105 0.000 2.651 95 c HA -0.116 nan 4.570 nan 0.000 0.410 95 c C -0.116 174.085 174.090 0.185 0.000 1.372 95 c CA 0.477 56.910 56.329 0.172 0.000 1.707 95 c CB -0.587 42.003 42.510 0.135 0.000 2.501 95 c HN 0.503 8.779 8.230 0.076 0.000 0.598 96 M N 10.386 130.131 119.600 0.241 0.000 3.200 96 M HA 0.245 nan 4.480 nan 0.000 0.335 96 M C -1.978 174.334 176.300 0.020 0.000 1.446 96 M CA -1.528 53.797 55.300 0.042 0.000 0.691 96 M CB 0.424 32.940 32.600 -0.141 0.000 1.409 96 M HN 0.210 8.769 8.290 0.449 0.000 0.488 97 Y N 1.799 122.212 120.300 0.188 0.000 2.610 97 Y HA -0.210 nan 4.550 nan 0.000 0.332 97 Y C -1.069 174.875 175.900 0.074 0.000 1.201 97 Y CA 0.532 58.781 58.100 0.249 0.000 1.465 97 Y CB 0.773 39.408 38.460 0.292 0.000 1.283 97 Y HN -0.244 8.301 8.280 0.442 0.000 0.563 98 N N 8.245 126.572 118.700 -0.621 0.000 2.621 98 N HA 0.400 nan 4.740 nan 0.000 0.237 98 N C -1.531 173.471 175.510 -0.846 0.000 0.997 98 N CA -2.416 50.302 53.050 -0.553 0.000 0.918 98 N CB 0.094 38.392 38.487 -0.315 0.000 1.122 98 N HN 0.055 8.483 8.380 -0.461 -0.325 0.510 99 P HA -0.143 nan 4.420 nan 0.000 0.220 99 P C 0.953 178.138 177.300 -0.192 0.000 1.144 99 P CA 2.328 65.182 63.100 -0.410 0.000 0.800 99 P CB -0.014 31.643 31.700 -0.071 0.000 0.772 100 T N -1.734 112.711 114.554 -0.182 0.000 3.023 100 T HA -0.004 nan 4.350 nan 0.000 0.266 100 T C 1.070 175.724 174.700 -0.076 0.000 1.093 100 T CA 1.558 63.601 62.100 -0.095 0.000 1.129 100 T CB -0.535 68.285 68.868 -0.080 0.000 0.899 100 T HN -0.027 8.031 8.240 -0.225 0.048 0.491 101 G N 1.111 109.845 108.800 -0.110 0.000 3.284 101 G HA2 0.197 nan 3.960 nan 0.000 0.236 101 G HA3 0.197 nan 3.960 nan 0.000 0.236 101 G C -1.992 172.914 174.900 0.011 0.000 1.158 101 G CA -0.744 44.331 45.100 -0.043 0.000 0.774 101 G HN -0.029 7.997 8.290 -0.196 0.146 0.545 102 K N 1.291 121.703 120.400 0.020 0.000 2.511 102 K HA -0.252 nan 4.320 nan 0.000 0.280 102 K C -1.093 175.560 176.600 0.090 0.000 1.008 102 K CA 0.835 57.196 56.287 0.123 0.000 1.050 102 K CB 0.304 32.903 32.500 0.165 0.000 0.889 102 K HN -0.911 7.248 8.250 -0.029 0.073 0.484 106 K N -2.570 117.847 120.400 0.029 0.000 2.466 106 K HA 0.444 nan 4.320 nan 0.000 0.277 106 K C -1.960 174.646 176.600 0.011 0.000 1.039 106 K CA -0.679 55.616 56.287 0.013 0.000 0.904 106 K CB 3.099 35.603 32.500 0.006 0.000 1.506 106 K HN 0.131 8.394 8.250 0.022 0.000 0.441 107 C N -0.318 118.983 119.300 0.002 0.000 2.783 107 C HA 0.246 nan 4.460 nan 0.000 0.312 107 C C -1.485 173.504 174.990 -0.002 0.000 1.182 107 C CA -0.963 58.059 59.018 0.008 0.000 1.432 107 C CB 2.082 29.852 27.740 0.051 0.000 1.933 107 C HN 0.534 8.756 8.230 -0.014 0.000 0.473 108 R N 6.448 126.942 120.500 -0.010 0.000 2.816 108 R HA 0.274 nan 4.340 nan 0.000 0.382 108 R C -0.875 175.406 176.300 -0.032 0.000 1.140 108 R CA -1.537 54.552 56.100 -0.018 0.000 1.050 108 R CB 0.663 30.951 30.300 -0.020 0.000 1.396 108 R HN 0.841 8.994 8.270 -0.017 0.107 0.583 109 G N -2.697 106.095 108.800 -0.013 0.000 2.353 109 G HA2 -0.208 nan 3.960 nan 0.000 0.615 109 G HA3 -0.208 nan 3.960 nan 0.000 0.615 109 G C -3.513 171.364 174.900 -0.039 0.000 1.280 109 G CA -0.478 44.584 45.100 -0.062 0.000 1.000 109 G HN -0.815 7.491 8.290 0.027 0.000 0.516 110 Y N -4.208 115.998 120.300 -0.157 0.000 2.624 110 Y HA 0.914 nan 4.550 nan 0.000 0.334 110 Y C -2.132 173.559 175.900 -0.349 0.000 1.155 110 Y CA -1.919 56.003 58.100 -0.298 0.000 1.046 110 Y CB 2.258 40.614 38.460 -0.172 0.000 1.316 110 Y HN -0.186 7.737 8.280 -0.595 0.000 0.457 111 R N -1.524 118.664 120.500 -0.519 0.000 2.750 111 R HA 0.370 nan 4.340 nan 0.000 0.281 111 R C -1.721 174.346 176.300 -0.388 0.000 0.972 111 R CA -2.313 53.451 56.100 -0.560 0.000 0.912 111 R CB 3.871 33.712 30.300 -0.765 0.000 1.187 111 R HN 0.855 8.665 8.270 -0.766 0.000 0.464 112 E N 2.913 123.031 120.200 -0.137 0.000 2.195 112 E HA 0.581 nan 4.350 nan 0.000 0.271 112 E C -0.680 175.921 176.600 0.001 0.000 0.923 112 E CA -1.267 55.123 56.400 -0.016 0.000 0.790 112 E CB 2.242 31.976 29.700 0.057 0.000 1.155 112 E HN 0.087 8.368 8.360 -0.131 0.000 0.402 113 I N 4.433 125.035 120.570 0.053 0.000 2.519 113 I HA 0.096 nan 4.170 nan 0.000 0.287 113 I C -1.745 174.399 176.117 0.045 0.000 1.047 113 I CA -2.616 58.732 61.300 0.081 0.000 1.381 113 I CB -0.070 37.991 38.000 0.102 0.000 1.417 113 I HN 0.220 8.355 8.210 0.058 0.110 0.540 114 P HA -0.054 nan 4.420 nan 0.000 0.261 114 P C -1.098 176.217 177.300 0.025 0.000 1.183 114 P CA -0.123 62.995 63.100 0.029 0.000 0.761 114 P CB 0.489 32.209 31.700 0.033 0.000 0.785 115 E N 5.498 125.707 120.200 0.015 0.000 2.729 115 E HA -0.455 nan 4.350 nan 0.000 0.246 115 E C 0.607 177.218 176.600 0.018 0.000 0.984 115 E CA 0.978 57.385 56.400 0.012 0.000 0.951 115 E CB -0.308 29.395 29.700 0.004 0.000 0.914 115 E HN 0.179 8.546 8.360 0.011 0.000 0.509 116 G N 6.953 115.765 108.800 0.021 0.000 2.179 116 G HA2 -0.535 nan 3.960 nan 0.000 0.260 116 G HA3 -0.535 nan 3.960 nan 0.000 0.260 116 G C -0.665 174.262 174.900 0.045 0.000 0.977 116 G CA 0.084 45.203 45.100 0.032 0.000 0.641 116 G HN 0.909 9.095 8.290 0.014 0.113 0.533 117 N N 1.626 120.352 118.700 0.044 0.000 2.482 117 N HA 0.065 nan 4.740 nan 0.000 0.242 117 N C 0.160 175.719 175.510 0.082 0.000 1.100 117 N CA -1.194 51.890 53.050 0.057 0.000 0.946 117 N CB -0.041 38.475 38.487 0.048 0.000 1.227 117 N HN -0.353 7.982 8.380 0.036 0.068 0.508 118 E N 6.922 127.194 120.200 0.120 0.000 2.208 118 E HA -0.362 nan 4.350 nan 0.000 0.193 118 E C 1.418 178.145 176.600 0.212 0.000 0.988 118 E CA 3.186 59.720 56.400 0.223 0.000 0.828 118 E CB 0.001 29.886 29.700 0.308 0.000 0.763 118 E HN 0.234 8.657 8.360 0.105 0.000 0.478 119 K N -1.595 118.869 120.400 0.107 0.000 2.057 119 K HA -0.119 nan 4.320 nan 0.000 0.207 119 K C 1.905 178.544 176.600 0.065 0.000 1.049 119 K CA 2.628 58.947 56.287 0.053 0.000 0.931 119 K CB -0.918 31.596 32.500 0.024 0.000 0.714 119 K HN -0.340 8.043 8.250 0.087 -0.081 0.440 120 A N -1.199 121.666 122.820 0.074 0.000 1.930 120 A HA -0.169 nan 4.320 nan 0.000 0.217 120 A C 2.050 179.693 177.584 0.099 0.000 1.175 120 A CA 2.636 54.719 52.037 0.077 0.000 0.627 120 A CB -0.611 18.432 19.000 0.071 0.000 0.815 120 A HN -0.295 8.230 8.150 0.072 -0.332 0.443 121 L N -1.199 120.089 121.223 0.110 0.000 2.093 121 L HA -0.308 nan 4.340 nan 0.000 0.208 121 L C 1.335 178.313 176.870 0.180 0.000 1.085 121 L CA 2.663 57.553 54.840 0.082 0.000 0.755 121 L CB -0.437 41.574 42.059 -0.080 0.000 0.904 121 L HN -0.489 7.719 8.230 0.114 0.090 0.435 122 K N -0.720 119.849 120.400 0.283 0.000 2.002 122 K HA -0.453 nan 4.320 nan 0.000 0.209 122 K C 2.054 178.706 176.600 0.088 0.000 1.048 122 K CA 3.775 60.140 56.287 0.131 0.000 0.930 122 K CB -0.299 32.061 32.500 -0.233 0.000 0.714 122 K HN -0.149 8.176 8.250 0.273 0.089 0.438 123 R N -1.465 119.071 120.500 0.061 0.000 2.103 123 R HA -0.396 nan 4.340 nan 0.000 0.242 123 R C 2.412 178.758 176.300 0.076 0.000 1.142 123 R CA 3.115 59.256 56.100 0.067 0.000 0.960 123 R CB -0.202 30.128 30.300 0.050 0.000 0.858 123 R HN -0.288 8.012 8.270 0.050 0.000 0.439 124 A N -0.767 122.094 122.820 0.067 0.000 1.883 124 A HA -0.239 nan 4.320 nan 0.000 0.217 124 A C 2.192 179.763 177.584 -0.022 0.000 1.186 124 A CA 3.325 55.347 52.037 -0.024 0.000 0.624 124 A CB -0.763 18.256 19.000 0.032 0.000 0.822 124 A HN -0.176 8.027 8.150 0.089 0.000 0.444 125 V N -1.058 118.939 119.914 0.139 0.000 2.332 125 V HA -0.381 nan 4.120 nan 0.000 0.248 125 V C 2.003 178.296 176.094 0.332 0.000 1.055 125 V CA 3.604 66.064 62.300 0.267 0.000 1.038 125 V CB -0.946 31.165 31.823 0.480 0.000 0.651 125 V HN 0.022 8.318 8.190 0.177 0.000 0.450 126 A N -2.575 120.435 122.820 0.317 0.000 2.277 126 A HA -0.169 nan 4.320 nan 0.000 0.208 126 A C 1.774 179.448 177.584 0.150 0.000 1.202 126 A CA 1.241 53.423 52.037 0.242 0.000 0.762 126 A CB -0.679 18.466 19.000 0.242 0.000 0.770 126 A HN -0.285 8.050 8.150 0.322 0.008 0.487 127 V N -3.195 116.618 119.914 -0.168 0.000 2.329 127 V HA -0.465 nan 4.120 nan 0.000 0.265 127 V C 0.064 176.010 176.094 -0.247 0.000 1.119 127 V CA 2.381 64.517 62.300 -0.273 0.000 1.110 127 V CB -0.029 31.387 31.823 -0.678 0.000 0.735 127 V HN 0.264 8.347 8.190 -0.179 0.000 0.455 128 G N -3.531 105.099 108.800 -0.284 0.000 2.293 128 G HA2 -0.112 nan 3.960 nan 0.000 0.282 128 G HA3 -0.112 nan 3.960 nan 0.000 0.282 128 G C -2.836 171.844 174.900 -0.366 0.000 1.299 128 G CA -0.605 44.093 45.100 -0.669 0.000 1.018 128 G HN -0.938 7.243 8.290 -0.180 0.000 0.478 129 P HA -0.098 nan 4.420 nan 0.000 0.261 129 P C -1.595 175.716 177.300 0.018 0.000 1.173 129 P CA 0.553 63.631 63.100 -0.037 0.000 0.760 129 P CB 0.238 31.942 31.700 0.005 0.000 0.783 130 V N 5.790 125.748 119.914 0.073 0.000 2.555 130 V HA 0.224 nan 4.120 nan 0.000 0.302 130 V C -0.407 175.752 176.094 0.108 0.000 1.038 130 V CA -1.661 60.708 62.300 0.116 0.000 0.887 130 V CB 3.033 34.917 31.823 0.103 0.000 0.991 130 V HN 0.194 8.439 8.190 0.092 0.000 0.434 131 S N 5.741 121.543 115.700 0.170 0.000 2.528 131 S HA 0.596 nan 4.470 nan 0.000 0.277 131 S C -1.379 173.252 174.600 0.052 0.000 1.297 131 S CA 0.601 58.876 58.200 0.125 0.000 1.052 131 S CB -0.103 63.226 63.200 0.216 0.000 0.917 131 S HN 0.026 8.487 8.310 0.251 0.000 0.492 132 V N -3.190 116.709 119.914 -0.025 0.000 3.078 132 V HA 0.803 nan 4.120 nan 0.000 0.311 132 V C -2.521 173.519 176.094 -0.090 0.000 1.138 132 V CA -2.752 59.507 62.300 -0.068 0.000 1.007 132 V CB 4.326 36.065 31.823 -0.141 0.000 1.045 132 V HN 0.669 8.832 8.190 -0.044 0.000 0.432 133 A N 1.159 123.936 122.820 -0.071 0.000 2.350 133 A HA 1.081 nan 4.320 nan 0.000 0.324 133 A C -1.440 176.101 177.584 -0.070 0.000 1.118 133 A CA -1.518 50.480 52.037 -0.065 0.000 0.783 133 A CB 1.914 20.912 19.000 -0.003 0.000 1.236 133 A HN 0.190 8.303 8.150 -0.061 0.000 0.457 134 I N -5.302 115.218 120.570 -0.083 0.000 3.279 134 I HA 0.663 nan 4.170 nan 0.000 0.315 134 I C -2.223 173.851 176.117 -0.071 0.000 1.187 134 I CA -2.414 58.842 61.300 -0.073 0.000 0.953 134 I CB 3.838 41.773 38.000 -0.108 0.000 1.279 134 I HN 0.578 8.733 8.210 -0.092 0.000 0.465 135 D N 0.981 121.346 120.400 -0.058 0.000 2.359 135 D HA 0.125 nan 4.640 nan 0.000 0.230 135 D C -0.279 175.915 176.300 -0.176 0.000 1.118 135 D CA -1.050 52.915 54.000 -0.058 0.000 0.844 135 D CB 0.052 40.858 40.800 0.009 0.000 1.059 135 D HN -0.150 8.206 8.370 -0.023 0.000 0.493 136 A N 6.448 129.090 122.820 -0.297 0.000 2.637 136 A HA 0.392 nan 4.320 nan 0.000 0.293 136 A C -0.088 177.346 177.584 -0.250 0.000 1.216 136 A CA -0.819 50.812 52.037 -0.676 0.000 0.956 136 A CB 0.328 18.675 19.000 -1.087 0.000 1.174 136 A HN 0.549 8.986 8.150 -0.190 -0.401 0.525 137 S N -0.751 114.906 115.700 -0.071 0.000 2.496 137 S HA -0.125 nan 4.470 nan 0.000 0.224 137 S C 0.445 175.108 174.600 0.104 0.000 0.996 137 S CA 1.379 59.590 58.200 0.018 0.000 0.927 137 S CB 0.509 63.720 63.200 0.017 0.000 0.774 137 S HN -0.514 7.977 8.310 -0.062 -0.218 0.524 138 L N 0.016 121.342 121.223 0.172 0.000 2.426 138 L HA 0.026 nan 4.340 nan 0.000 0.271 138 L C 1.031 178.091 176.870 0.318 0.000 1.169 138 L CA -0.300 54.691 54.840 0.252 0.000 0.836 138 L CB 0.822 43.077 42.059 0.326 0.000 1.112 138 L HN -0.480 7.805 8.230 0.157 0.039 0.465 139 T N 4.433 119.163 114.554 0.293 0.000 2.759 139 T HA -0.326 nan 4.350 nan 0.000 0.269 139 T C 2.070 177.049 174.700 0.466 0.000 1.042 139 T CA 3.739 66.053 62.100 0.358 0.000 1.140 139 T CB -0.231 68.841 68.868 0.339 0.000 0.864 139 T HN 0.371 8.759 8.240 0.246 0.000 0.455 140 S N 0.770 116.744 115.700 0.455 0.000 2.447 140 S HA -0.281 nan 4.470 nan 0.000 0.233 140 S C 0.923 175.870 174.600 0.578 0.000 1.006 140 S CA 2.325 60.843 58.200 0.529 0.000 0.957 140 S CB -0.171 63.349 63.200 0.532 0.000 0.773 140 S HN 0.078 8.616 8.310 0.401 0.014 0.507 141 F N 2.439 122.577 119.950 0.315 0.000 2.149 141 F HA -0.129 nan 4.527 nan 0.000 0.294 141 F C 1.607 177.613 175.800 0.344 0.000 1.095 141 F CA 2.365 60.379 58.000 0.025 0.000 1.276 141 F CB 0.874 39.838 39.000 -0.061 0.000 1.023 141 F HN -0.389 8.110 8.300 0.588 0.154 0.480 142 Q N 1.189 121.309 119.800 0.535 0.000 2.096 142 Q HA -0.334 nan 4.340 nan 0.000 0.204 142 Q C 2.136 178.189 176.000 0.088 0.000 0.982 142 Q CA 2.718 58.742 55.803 0.370 0.000 0.850 142 Q CB -0.287 28.402 28.738 -0.081 0.000 0.901 142 Q HN -0.362 8.218 8.270 0.517 0.000 0.422 143 F N -1.891 118.232 119.950 0.289 0.000 2.713 143 F HA 0.075 nan 4.527 nan 0.000 0.294 143 F C -0.368 175.445 175.800 0.021 0.000 1.152 143 F CA -1.278 56.797 58.000 0.126 0.000 1.385 143 F CB -0.501 38.560 39.000 0.102 0.000 0.981 143 F HN -0.256 8.238 8.300 0.323 0.000 0.514 144 Y N 1.940 122.180 120.300 -0.099 0.000 2.578 144 Y HA -0.242 nan 4.550 nan 0.000 0.339 144 Y C -1.943 173.768 175.900 -0.314 0.000 1.231 144 Y CA 1.352 59.312 58.100 -0.233 0.000 1.461 144 Y CB 0.964 39.114 38.460 -0.518 0.000 1.323 144 Y HN -0.637 7.539 8.280 0.099 0.164 0.590 145 S N 5.313 120.348 115.700 -1.108 0.000 2.586 145 S HA 0.071 nan 4.470 nan 0.000 0.296 145 S C -1.728 172.344 174.600 -0.880 0.000 1.120 145 S CA 0.377 58.025 58.200 -0.920 0.000 0.927 145 S CB 0.875 63.835 63.200 -0.400 0.000 1.114 145 S HN 0.023 7.721 8.310 -1.021 0.000 0.453 146 K N 7.019 126.963 120.400 -0.760 0.000 7.330 146 K HA -0.174 nan 4.320 nan 0.000 0.618 146 K C 0.175 176.634 176.600 -0.236 0.000 2.584 146 K CA 0.762 56.824 56.287 -0.376 0.000 1.988 146 K CB -0.079 32.287 32.500 -0.225 0.000 2.207 146 K HN 0.367 8.174 8.250 -0.738 0.000 0.233 147 G N -1.386 107.395 108.800 -0.033 0.000 2.698 147 G HA2 -0.342 nan 3.960 nan 0.000 0.233 147 G HA3 -0.342 nan 3.960 nan 0.000 0.233 147 G C -1.025 174.021 174.900 0.244 0.000 1.352 147 G CA -0.687 44.467 45.100 0.090 0.000 0.879 147 G HN 0.162 8.425 8.290 -0.046 0.000 0.567 148 V N 2.360 122.391 119.914 0.195 0.000 2.348 148 V HA 0.161 nan 4.120 nan 0.000 0.270 148 V C 0.097 176.350 176.094 0.264 0.000 1.037 148 V CA -0.664 61.764 62.300 0.213 0.000 0.872 148 V CB -0.837 31.085 31.823 0.165 0.000 1.002 148 V HN 0.052 8.325 8.190 0.139 0.000 0.464 149 Y N 9.315 129.728 120.300 0.189 0.000 2.511 149 Y HA -0.279 nan 4.550 nan 0.000 0.347 149 Y C -1.604 174.398 175.900 0.170 0.000 1.257 149 Y CA 1.521 59.732 58.100 0.185 0.000 1.469 149 Y CB 1.252 39.751 38.460 0.065 0.000 1.353 149 Y HN 0.795 9.295 8.280 0.366 0.000 0.617 150 D N 3.692 123.890 120.400 -0.337 0.000 2.242 150 D HA -0.068 nan 4.640 nan 0.000 0.153 150 D C -0.039 176.241 176.300 -0.033 0.000 0.952 150 D CA 0.547 54.444 54.000 -0.171 0.000 1.009 150 D CB 1.054 41.769 40.800 -0.143 0.000 4.090 150 D HN 0.116 8.342 8.370 -0.240 0.000 0.505 151 E N 5.121 125.318 120.200 -0.005 0.000 2.333 151 E HA -0.164 nan 4.350 nan 0.000 0.198 151 E C 0.638 177.263 176.600 0.041 0.000 1.007 151 E CA 1.938 58.350 56.400 0.021 0.000 0.845 151 E CB 0.127 29.838 29.700 0.019 0.000 0.766 151 E HN 0.343 8.695 8.360 -0.012 0.000 0.507 152 S N -1.253 114.481 115.700 0.056 0.000 2.496 152 S HA -0.067 nan 4.470 nan 0.000 0.224 152 S C 0.287 174.939 174.600 0.086 0.000 0.996 152 S CA 0.958 59.201 58.200 0.072 0.000 0.927 152 S CB 0.575 63.827 63.200 0.087 0.000 0.774 152 S HN -0.144 8.495 8.310 0.053 -0.297 0.524 153 c N 3.779 122.440 118.600 0.102 0.000 2.590 153 c HA -0.180 nan 4.570 nan 0.000 0.411 153 c C -1.015 173.126 174.090 0.086 0.000 1.420 153 c CA 1.802 58.204 56.329 0.121 0.000 1.643 153 c CB -0.463 42.142 42.510 0.159 0.000 2.528 153 c HN -0.331 7.797 8.230 0.090 0.156 0.606 154 N N 7.021 125.766 118.700 0.074 0.000 2.444 154 N HA 0.132 nan 4.740 nan 0.000 0.262 154 N C -0.049 175.490 175.510 0.048 0.000 0.974 154 N CA -0.862 52.220 53.050 0.055 0.000 0.933 154 N CB 2.261 40.775 38.487 0.046 0.000 1.137 154 N HN 0.436 9.204 8.380 0.078 -0.341 0.498 155 S N 5.494 121.222 115.700 0.047 0.000 3.120 155 S HA -0.175 nan 4.470 nan 0.000 0.259 155 S C 0.428 175.046 174.600 0.030 0.000 1.191 155 S CA 0.162 58.386 58.200 0.041 0.000 1.257 155 S CB -0.742 62.484 63.200 0.044 0.000 0.964 155 S HN 0.538 8.877 8.310 0.048 0.000 0.473 156 N N 0.995 119.710 118.700 0.025 0.000 2.903 156 N HA -0.346 nan 4.740 nan 0.000 0.296 156 N C -1.400 174.119 175.510 0.015 0.000 1.037 156 N CA 0.964 54.027 53.050 0.021 0.000 0.841 156 N CB -0.603 37.898 38.487 0.023 0.000 0.958 156 N HN -0.016 8.262 8.380 0.028 0.118 0.605 157 L N -1.360 119.874 121.223 0.019 0.000 2.319 157 L HA 0.029 nan 4.340 nan 0.000 0.280 157 L C -0.145 176.732 176.870 0.012 0.000 1.099 157 L CA 0.221 55.069 54.840 0.013 0.000 0.828 157 L CB 0.578 42.653 42.059 0.027 0.000 1.150 157 L HN -0.305 7.940 8.230 0.026 0.000 0.442 158 N N 1.708 120.411 118.700 0.004 0.000 2.067 158 N HA 0.125 nan 4.740 nan 0.000 0.227 158 N C -0.789 174.757 175.510 0.061 0.000 1.348 158 N CA 0.002 53.057 53.050 0.008 0.000 0.879 158 N CB 1.572 40.054 38.487 -0.010 0.000 1.109 158 N HN 0.575 8.951 8.380 -0.006 0.000 0.501 159 H N 1.496 120.505 119.070 -0.102 0.000 2.768 159 H HA 0.283 nan 4.556 nan 0.000 0.371 159 H C -2.336 172.925 175.328 -0.111 0.000 1.151 159 H CA -1.019 54.956 56.048 -0.121 0.000 1.165 159 H CB 3.753 33.368 29.762 -0.245 0.000 1.722 159 H HN -0.299 8.008 8.280 0.044 0.000 0.543 160 A N 3.628 126.268 122.820 -0.300 0.000 2.304 160 A HA 0.748 nan 4.320 nan 0.000 0.314 160 A C -2.291 174.981 177.584 -0.520 0.000 1.187 160 A CA -1.367 50.498 52.037 -0.287 0.000 0.810 160 A CB 1.660 20.626 19.000 -0.056 0.000 1.183 160 A HN 0.201 8.260 8.150 -0.152 0.000 0.487 161 V N -2.651 117.022 119.914 -0.403 0.000 3.105 161 V HA 0.994 nan 4.120 nan 0.000 0.311 161 V C -2.219 173.781 176.094 -0.156 0.000 1.282 161 V CA -2.855 59.232 62.300 -0.355 0.000 1.065 161 V CB 3.563 35.145 31.823 -0.403 0.000 1.136 161 V HN 0.860 8.878 8.190 -0.287 0.000 0.469 162 L N -0.555 120.607 121.223 -0.102 0.000 2.376 162 L HA 0.724 nan 4.340 nan 0.000 0.275 162 L C -1.839 175.061 176.870 0.050 0.000 0.987 162 L CA -1.316 53.521 54.840 -0.006 0.000 0.828 162 L CB 3.716 45.790 42.059 0.025 0.000 1.249 162 L HN -0.144 8.005 8.230 -0.135 0.000 0.409 163 A N 6.385 129.240 122.820 0.058 0.000 2.376 163 A HA 0.404 nan 4.320 nan 0.000 0.298 163 A C -0.522 177.189 177.584 0.212 0.000 1.271 163 A CA -0.331 51.779 52.037 0.120 0.000 0.926 163 A CB -0.008 18.998 19.000 0.009 0.000 1.141 163 A HN 1.055 9.224 8.150 0.031 0.000 0.539 164 V N -2.841 117.238 119.914 0.275 0.000 3.444 164 V HA 0.522 nan 4.120 nan 0.000 0.308 164 V C -0.982 175.306 176.094 0.323 0.000 1.371 164 V CA -2.146 60.345 62.300 0.319 0.000 1.141 164 V CB -0.660 31.354 31.823 0.317 0.000 1.037 164 V HN 0.535 8.896 8.190 0.285 0.000 0.433 165 G N -1.297 107.692 108.800 0.316 0.000 2.327 165 G HA2 0.352 nan 3.960 nan 0.000 0.291 165 G HA3 0.352 nan 3.960 nan 0.000 0.291 165 G C -3.337 171.761 174.900 0.329 0.000 1.290 165 G CA 0.920 46.111 45.100 0.151 0.000 0.857 165 G HN -0.816 7.646 8.290 0.387 0.060 0.520 166 Y N -4.558 115.802 120.300 0.100 0.000 2.624 166 Y HA 0.824 nan 4.550 nan 0.000 0.334 166 Y C -2.267 173.475 175.900 -0.264 0.000 1.155 166 Y CA -2.360 55.693 58.100 -0.078 0.000 1.046 166 Y CB 2.146 40.454 38.460 -0.255 0.000 1.316 166 Y HN 0.281 8.261 8.280 -0.499 0.000 0.457 167 G N -1.335 107.183 108.800 -0.470 0.000 2.947 167 G HA2 0.096 nan 3.960 nan 0.000 0.115 167 G HA3 0.096 nan 3.960 nan 0.000 0.115 167 G C -1.485 173.007 174.900 -0.678 0.000 1.214 167 G CA 0.389 45.206 45.100 -0.471 0.000 1.324 167 G HN 0.018 7.866 8.290 -0.735 0.000 0.645 168 N N 2.657 121.376 118.700 0.032 0.000 1.338 168 N HA -0.493 nan 4.740 nan 0.000 0.401 168 N C -0.331 175.201 175.510 0.037 0.000 1.167 168 N CA 1.106 54.181 53.050 0.041 0.000 0.753 168 N CB -0.045 38.486 38.487 0.073 0.000 0.952 168 N HN 0.131 8.540 8.380 0.048 0.000 0.556 169 K N 3.950 124.322 120.400 -0.046 0.000 2.350 169 K HA 0.222 nan 4.320 nan 0.000 0.279 169 K C -0.151 176.366 176.600 -0.138 0.000 1.027 169 K CA 0.652 56.834 56.287 -0.175 0.000 0.969 169 K CB 0.508 32.881 32.500 -0.212 0.000 0.954 169 K HN 0.316 8.540 8.250 -0.043 0.000 0.474 170 H N -0.893 118.079 119.070 -0.164 0.000 2.966 170 H HA 0.651 nan 4.556 nan 0.000 0.330 170 H C -1.933 173.277 175.328 -0.196 0.000 1.292 170 H CA -1.940 54.038 56.048 -0.117 0.000 1.127 170 H CB 3.097 32.879 29.762 0.032 0.000 1.863 170 H HN 0.707 8.557 8.280 -0.715 0.000 0.543 171 W N -2.868 118.653 121.300 0.368 0.000 2.587 171 W HA 0.382 nan 4.660 nan 0.000 0.324 171 W C -0.546 176.178 176.519 0.342 0.000 1.040 171 W CA -1.906 55.625 57.345 0.310 0.000 1.222 171 W CB 2.792 32.375 29.460 0.206 0.000 1.381 171 W HN 0.665 9.058 8.180 0.527 0.104 0.483 172 I N 4.318 125.231 120.570 0.572 0.000 2.337 172 I HA 0.329 nan 4.170 nan 0.000 0.291 172 I C -0.959 175.369 176.117 0.352 0.000 1.046 172 I CA 0.277 61.793 61.300 0.360 0.000 1.324 172 I CB 0.138 38.286 38.000 0.247 0.000 1.409 172 I HN 0.751 9.198 8.210 0.597 0.122 0.494 173 I N 7.668 128.424 120.570 0.309 0.000 2.378 173 I HA 0.503 nan 4.170 nan 0.000 0.291 173 I C -1.759 174.473 176.117 0.192 0.000 0.992 173 I CA -2.506 58.926 61.300 0.221 0.000 1.154 173 I CB 1.247 39.330 38.000 0.138 0.000 1.315 173 I HN 0.680 9.057 8.210 0.278 0.000 0.448 174 K N 7.235 127.662 120.400 0.044 0.000 2.248 174 K HA 0.282 nan 4.320 nan 0.000 0.281 174 K C -1.444 174.963 176.600 -0.321 0.000 1.054 174 K CA -0.714 55.376 56.287 -0.329 0.000 0.903 174 K CB 1.458 33.849 32.500 -0.181 0.000 1.077 174 K HN 0.743 8.935 8.250 0.085 0.108 0.474 175 N N 6.459 124.912 118.700 -0.413 0.000 2.491 175 N HA 0.178 nan 4.740 nan 0.000 0.279 175 N C -1.516 173.716 175.510 -0.462 0.000 1.236 175 N CA -1.436 51.310 53.050 -0.507 0.000 0.982 175 N CB 2.562 40.594 38.487 -0.757 0.000 1.194 175 N HN 0.056 8.149 8.380 -0.477 0.000 0.582 176 S N -0.750 114.631 115.700 -0.531 0.000 2.668 176 S HA 0.214 nan 4.470 nan 0.000 0.244 176 S C -0.262 174.193 174.600 -0.241 0.000 1.140 176 S CA -0.466 57.452 58.200 -0.471 0.000 1.134 176 S CB -0.014 62.792 63.200 -0.657 0.000 0.954 176 S HN 0.419 8.301 8.310 -0.714 0.000 0.490 177 W N 0.552 121.625 121.300 -0.378 0.000 2.771 177 W HA 0.213 nan 4.660 nan 0.000 0.412 177 W C -0.105 176.322 176.519 -0.153 0.000 0.965 177 W CA -2.151 54.999 57.345 -0.324 0.000 2.045 177 W CB -0.833 28.328 29.460 -0.498 0.000 1.176 177 W HN -0.030 7.962 8.180 -0.210 0.062 0.634 178 G N -0.868 107.960 108.800 0.047 0.000 2.699 178 G HA2 -0.259 nan 3.960 nan 0.000 0.686 178 G HA3 -0.259 nan 3.960 nan 0.000 0.686 178 G C 0.372 175.346 174.900 0.124 0.000 1.301 178 G CA -0.640 44.498 45.100 0.065 0.000 0.816 178 G HN -0.510 7.681 8.290 -0.061 0.062 0.595 179 E N 0.743 121.002 120.200 0.099 0.000 2.274 179 E HA -0.352 nan 4.350 nan 0.000 0.194 179 E C 0.732 177.415 176.600 0.138 0.000 0.996 179 E CA 2.585 59.055 56.400 0.117 0.000 0.840 179 E CB -0.167 29.588 29.700 0.091 0.000 0.772 179 E HN 0.640 9.044 8.360 0.072 0.000 0.491 180 N N -4.407 114.377 118.700 0.139 0.000 2.453 180 N HA -0.240 nan 4.740 nan 0.000 0.183 180 N C -0.296 175.323 175.510 0.181 0.000 1.041 180 N CA 0.477 53.605 53.050 0.130 0.000 0.900 180 N CB -0.166 38.388 38.487 0.111 0.000 0.961 180 N HN -0.157 8.260 8.380 0.129 0.041 0.443 181 W N 1.312 122.653 121.300 0.068 0.000 2.448 181 W HA 0.005 nan 4.660 nan 0.000 0.339 181 W C -0.378 176.192 176.519 0.084 0.000 1.124 181 W CA 1.040 58.442 57.345 0.095 0.000 1.262 181 W CB 1.765 31.338 29.460 0.188 0.000 1.251 181 W HN -0.844 7.508 8.180 0.378 0.054 0.597 182 G N 6.075 114.199 108.800 -1.127 0.000 2.594 182 G HA2 -0.647 nan 3.960 nan 0.000 0.297 182 G HA3 -0.647 nan 3.960 nan 0.000 0.297 182 G C -0.893 173.825 174.900 -0.303 0.000 1.273 182 G CA 0.850 45.343 45.100 -1.011 0.000 0.974 182 G HN 0.284 7.717 8.290 -1.428 0.000 0.552 183 N N 4.550 123.214 118.700 -0.060 0.000 2.767 183 N HA 0.087 nan 4.740 nan 0.000 0.238 183 N C -0.322 175.269 175.510 0.135 0.000 1.083 183 N CA -1.814 51.255 53.050 0.031 0.000 0.964 183 N CB -0.819 37.715 38.487 0.079 0.000 1.252 183 N HN -0.017 8.370 8.380 0.012 0.000 0.512 184 K N 2.984 123.447 120.400 0.106 0.000 3.117 184 K HA -0.465 nan 4.320 nan 0.000 0.269 184 K C -0.453 176.295 176.600 0.246 0.000 1.098 184 K CA 0.886 57.272 56.287 0.165 0.000 0.785 184 K CB -2.542 30.055 32.500 0.163 0.000 1.242 184 K HN 0.117 8.394 8.250 0.044 0.000 0.491 185 G N -7.120 101.816 108.800 0.227 0.000 2.176 185 G HA2 -0.408 nan 3.960 nan 0.000 0.253 185 G HA3 -0.408 nan 3.960 nan 0.000 0.253 185 G C -1.190 173.746 174.900 0.061 0.000 0.979 185 G CA 0.043 45.261 45.100 0.198 0.000 0.641 185 G HN 0.450 8.841 8.290 0.196 0.017 0.530 186 Y N -0.702 119.712 120.300 0.190 0.000 2.567 186 Y HA 0.850 nan 4.550 nan 0.000 0.333 186 Y C -2.029 173.910 175.900 0.066 0.000 1.106 186 Y CA -0.764 57.419 58.100 0.139 0.000 1.157 186 Y CB 3.292 41.797 38.460 0.075 0.000 1.277 186 Y HN -0.754 7.549 8.280 0.357 0.191 0.490 187 I N -1.217 119.436 120.570 0.138 0.000 2.722 187 I HA 0.452 nan 4.170 nan 0.000 0.295 187 I C -2.547 173.492 176.117 -0.130 0.000 1.161 187 I CA -1.958 59.164 61.300 -0.296 0.000 1.032 187 I CB 4.034 41.678 38.000 -0.593 0.000 1.244 187 I HN 0.560 8.907 8.210 0.229 0.000 0.421 188 L N 6.925 128.042 121.223 -0.175 0.000 2.272 188 L HA 0.552 nan 4.340 nan 0.000 0.289 188 L C -1.272 175.653 176.870 0.092 0.000 1.032 188 L CA -1.123 53.704 54.840 -0.023 0.000 0.810 188 L CB 0.864 42.825 42.059 -0.162 0.000 1.205 188 L HN -0.265 7.795 8.230 -0.283 0.000 0.422 189 M N 2.722 122.480 119.600 0.263 0.000 2.364 189 M HA 0.477 nan 4.480 nan 0.000 0.334 189 M C -0.973 175.556 176.300 0.382 0.000 1.107 189 M CA -1.721 53.797 55.300 0.363 0.000 0.988 189 M CB 3.532 36.376 32.600 0.406 0.000 1.673 189 M HN 0.579 9.069 8.290 0.333 0.000 0.441 190 A N 2.833 125.833 122.820 0.301 0.000 2.566 190 A HA -0.132 nan 4.320 nan 0.000 0.245 190 A C -1.372 176.327 177.584 0.191 0.000 1.056 190 A CA 1.122 53.278 52.037 0.198 0.000 0.757 190 A CB -0.118 18.966 19.000 0.140 0.000 0.979 190 A HN 0.385 8.715 8.150 0.300 0.000 0.508 191 R N 5.385 125.867 120.500 -0.031 0.000 2.532 191 R HA 0.043 nan 4.340 nan 0.000 0.295 191 R C -0.604 175.633 176.300 -0.105 0.000 0.968 191 R CA -0.621 55.331 56.100 -0.246 0.000 0.916 191 R CB 1.327 31.078 30.300 -0.915 0.000 1.124 191 R HN 0.144 8.279 8.270 -0.049 0.105 0.463 192 N N 0.646 119.346 118.700 0.001 0.000 2.782 192 N HA -0.266 nan 4.740 nan 0.000 0.251 192 N C -0.495 175.034 175.510 0.032 0.000 1.101 192 N CA 1.702 54.758 53.050 0.010 0.000 0.764 192 N CB -0.903 37.548 38.487 -0.060 0.000 1.122 192 N HN 0.297 9.156 8.380 0.115 -0.410 0.561 193 K N -0.481 119.959 120.400 0.066 0.000 3.000 193 K HA 0.164 nan 4.320 nan 0.000 0.239 193 K C -0.977 175.666 176.600 0.073 0.000 1.269 193 K CA -1.685 54.637 56.287 0.059 0.000 1.220 193 K CB -1.245 31.293 32.500 0.062 0.000 1.645 193 K HN -0.099 8.170 8.250 0.103 0.043 0.423 199 A N -0.563 122.348 122.820 0.151 0.000 2.566 199 A HA -0.042 nan 4.320 nan 0.000 0.245 199 A C 0.876 178.553 177.584 0.155 0.000 1.056 199 A CA 1.109 53.235 52.037 0.148 0.000 0.757 199 A CB 0.059 19.161 19.000 0.169 0.000 0.979 199 A HN 0.235 8.490 8.150 0.175 0.000 0.508 200 c N -0.321 118.358 118.600 0.131 0.000 4.400 200 c HA -0.407 nan 4.570 nan 0.000 0.275 200 c C 1.125 175.256 174.090 0.067 0.000 1.391 200 c CA 0.308 56.707 56.329 0.117 0.000 1.816 200 c CB -2.488 40.125 42.510 0.172 0.000 1.404 200 c HN 1.205 9.505 8.230 0.117 0.000 0.754 201 G N -1.608 107.230 108.800 0.063 0.000 2.198 201 G HA2 -0.493 nan 3.960 nan 0.000 0.260 201 G HA3 -0.493 nan 3.960 nan 0.000 0.260 201 G C 0.608 175.512 174.900 0.008 0.000 1.025 201 G CA 0.827 45.949 45.100 0.036 0.000 0.769 201 G HN 0.219 8.487 8.290 0.080 0.069 0.507 202 I N 1.124 121.697 120.570 0.005 0.000 2.315 202 I HA -0.347 nan 4.170 nan 0.000 0.251 202 I C -0.484 175.549 176.117 -0.139 0.000 1.125 202 I CA 2.691 63.940 61.300 -0.084 0.000 1.392 202 I CB -0.125 37.799 38.000 -0.125 0.000 1.065 202 I HN -0.704 7.514 8.210 0.052 0.022 0.424 203 A N -3.263 119.515 122.820 -0.069 0.000 2.500 203 A HA 0.258 nan 4.320 nan 0.000 0.267 203 A C 0.472 178.045 177.584 -0.018 0.000 1.290 203 A CA -0.048 51.954 52.037 -0.059 0.000 0.928 203 A CB -0.056 18.938 19.000 -0.010 0.000 1.066 203 A HN 0.210 8.698 8.150 -0.014 -0.346 0.516 204 N N -0.143 118.548 118.700 -0.015 0.000 2.415 204 N HA -0.056 nan 4.740 nan 0.000 0.176 204 N C 0.074 175.580 175.510 -0.007 0.000 1.042 204 N CA 1.875 54.924 53.050 -0.003 0.000 0.902 204 N CB 1.085 39.575 38.487 0.005 0.000 0.986 204 N HN -0.075 8.125 8.380 -0.023 0.166 0.447 205 L N -1.479 119.737 121.223 -0.011 0.000 2.613 205 L HA 0.080 nan 4.340 nan 0.000 0.275 205 L C -2.181 174.689 176.870 0.001 0.000 1.453 205 L CA -0.514 54.323 54.840 -0.006 0.000 0.725 205 L CB 0.495 42.559 42.059 0.007 0.000 1.013 205 L HN -0.574 7.643 8.230 -0.022 0.000 0.520 206 A N 0.772 123.596 122.820 0.007 0.000 2.306 206 A HA 0.530 nan 4.320 nan 0.000 0.314 206 A C -1.472 176.163 177.584 0.084 0.000 1.164 206 A CA -1.019 51.037 52.037 0.032 0.000 0.822 206 A CB 1.860 20.862 19.000 0.003 0.000 1.130 206 A HN -0.176 7.976 8.150 0.004 0.000 0.496 207 S N 0.339 116.128 115.700 0.148 0.000 2.565 207 S HA 0.963 nan 4.470 nan 0.000 0.269 207 S C -2.101 172.663 174.600 0.274 0.000 1.153 207 S CA -0.629 57.665 58.200 0.156 0.000 0.835 207 S CB 2.915 66.222 63.200 0.178 0.000 1.122 207 S HN 0.437 8.845 8.310 0.163 0.000 0.462 208 F N -5.636 114.360 119.950 0.076 0.000 2.619 208 F HA 0.747 nan 4.527 nan 0.000 0.308 208 F C -3.135 172.444 175.800 -0.369 0.000 1.097 208 F CA -2.869 55.054 58.000 -0.128 0.000 0.953 208 F CB 1.867 40.831 39.000 -0.060 0.000 1.287 208 F HN 0.341 8.347 8.300 -0.491 0.000 0.446 209 P HA 0.387 nan 4.420 nan 0.000 0.281 209 P C -1.776 175.467 177.300 -0.096 0.000 1.264 209 P CA -1.004 61.767 63.100 -0.549 0.000 0.824 209 P CB 1.386 32.596 31.700 -0.817 0.000 1.092 210 K N -0.426 119.926 120.400 -0.079 0.000 2.164 210 K HA 0.353 nan 4.320 nan 0.000 0.258 210 K C -0.921 175.668 176.600 -0.019 0.000 0.951 210 K CA -1.332 54.955 56.287 -0.001 0.000 0.844 210 K CB 2.441 34.930 32.500 -0.019 0.000 1.099 210 K HN 0.559 8.630 8.250 -0.120 0.106 0.435 211 M N 0.000 119.598 119.600 -0.003 0.000 2.572 211 M HA 0.000 nan 4.480 nan 0.000 0.227 211 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 211 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 211 M HN 0.000 8.298 8.290 0.013 0.000 0.411