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 3oow_1_E DATA FIRST_RESID 2 DATA SEQUENCE SVQVGVIXGS KSDWSTXKEC CDILDNLGIG YECEVVSAHR TPDKXFDYAE DATA SEQUENCE TAKERGLKVI IAGAGGAAHL PGXVAAKTTL PVLGVPVKSS TLNGQDSLLS DATA SEQUENCE IVQXPAGIPV ATFAIGXAGA KNAALFAASI LQHTDINIAK ALAEFRAEQT DATA SEQUENCE RFVLENPDPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.001 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 3 V N 4.084 123.996 119.914 -0.003 0.000 2.372 3 V HA 0.331 4.451 4.120 -0.000 0.000 0.261 3 V C 0.815 176.927 176.094 0.030 0.000 1.055 3 V CA 0.183 62.490 62.300 0.012 0.000 0.930 3 V CB 0.502 32.323 31.823 -0.003 0.000 1.031 3 V HN 0.982 nan 8.190 nan 0.000 0.479 4 Q N 3.214 123.048 119.800 0.055 0.000 2.280 4 Q HA 0.262 4.602 4.340 -0.000 0.000 0.244 4 Q C -0.262 175.779 176.000 0.070 0.000 0.847 4 Q CA 0.206 56.039 55.803 0.050 0.000 0.945 4 Q CB 1.813 30.575 28.738 0.041 0.000 1.115 4 Q HN 0.598 nan 8.270 nan 0.000 0.513 5 V N 0.700 120.681 119.914 0.111 0.000 2.487 5 V HA 0.575 4.695 4.120 -0.000 0.000 0.298 5 V C -0.052 176.150 176.094 0.181 0.000 1.028 5 V CA -0.899 61.476 62.300 0.126 0.000 0.860 5 V CB 1.636 33.522 31.823 0.105 0.000 0.991 5 V HN 0.176 nan 8.190 nan 0.000 0.427 6 G N 3.266 112.175 108.800 0.183 0.000 2.335 6 G HA2 0.558 4.518 3.960 -0.000 0.000 0.314 6 G HA3 0.558 4.518 3.960 -0.000 0.000 0.314 6 G C -0.817 174.203 174.900 0.199 0.000 1.129 6 G CA -0.338 44.919 45.100 0.261 0.000 0.912 6 G HN 0.553 nan 8.290 nan 0.000 0.443 7 V N 4.851 124.876 119.914 0.185 0.000 2.328 7 V HA 0.522 4.642 4.120 -0.000 0.000 0.278 7 V C 0.451 176.588 176.094 0.071 0.000 1.021 7 V CA -0.494 61.873 62.300 0.112 0.000 0.838 7 V CB 0.325 32.212 31.823 0.106 0.000 0.999 7 V HN 0.754 nan 8.190 nan 0.000 0.447 11 S N -0.631 115.076 115.700 0.013 0.000 2.588 11 S HA 0.514 4.984 4.470 -0.000 0.000 0.269 11 S C 0.363 174.989 174.600 0.042 0.000 1.157 11 S CA -0.309 57.903 58.200 0.020 0.000 0.824 11 S CB 1.845 65.059 63.200 0.023 0.000 1.126 11 S HN 0.036 nan 8.310 nan 0.000 0.464 12 K N 1.052 121.471 120.400 0.032 0.000 2.209 12 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 12 K C 2.192 178.859 176.600 0.112 0.000 1.048 12 K CA 1.596 57.914 56.287 0.052 0.000 0.940 12 K CB -0.398 32.108 32.500 0.010 0.000 0.729 12 K HN 0.787 nan 8.250 nan 0.000 0.451 13 S N 1.228 116.976 115.700 0.081 0.000 2.442 13 S HA -0.133 4.337 4.470 -0.000 0.000 0.236 13 S C 1.221 175.878 174.600 0.095 0.000 1.007 13 S CA 1.212 59.461 58.200 0.082 0.000 0.965 13 S CB -0.114 63.116 63.200 0.050 0.000 0.773 13 S HN 0.165 nan 8.310 nan 0.000 0.504 14 D N 0.435 120.898 120.400 0.106 0.000 2.348 14 D HA -0.030 4.610 4.640 -0.000 0.000 0.216 14 D C 1.299 177.689 176.300 0.150 0.000 0.970 14 D CA 0.325 54.384 54.000 0.099 0.000 0.889 14 D CB -0.480 40.370 40.800 0.083 0.000 0.912 14 D HN 0.633 nan 8.370 nan 0.000 0.524 15 W N 2.212 123.507 121.300 -0.008 0.000 2.338 15 W HA -0.278 4.382 4.660 -0.000 0.000 0.304 15 W C 2.062 178.577 176.519 -0.007 0.000 1.212 15 W CA 1.767 59.109 57.345 -0.006 0.000 1.264 15 W CB 0.091 29.551 29.460 0.000 0.000 1.142 15 W HN 0.066 nan 8.180 nan 0.000 0.512 16 S N 0.170 115.824 115.700 -0.077 0.000 2.419 16 S HA -0.142 4.328 4.470 -0.000 0.000 0.235 16 S C 0.978 175.437 174.600 -0.234 0.000 1.019 16 S CA 1.523 59.603 58.200 -0.199 0.000 0.982 16 S CB -0.963 62.197 63.200 -0.067 0.000 0.789 16 S HN 0.067 nan 8.310 nan 0.000 0.490 20 E N 1.032 121.003 120.200 -0.383 0.000 2.150 20 E HA -0.125 4.224 4.350 -0.000 0.000 0.193 20 E C 1.787 178.261 176.600 -0.210 0.000 0.985 20 E CA 1.163 57.421 56.400 -0.237 0.000 0.814 20 E CB -0.319 29.273 29.700 -0.181 0.000 0.752 20 E HN 0.392 nan 8.360 nan 0.000 0.466 21 C N 0.481 119.642 119.300 -0.231 0.000 2.462 21 C HA -0.140 4.320 4.460 -0.000 0.000 0.278 21 C C 3.005 177.820 174.990 -0.292 0.000 1.253 21 C CA 0.899 59.780 59.018 -0.229 0.000 1.713 21 C CB -1.079 26.543 27.740 -0.196 0.000 2.049 21 C HN 0.494 nan 8.230 nan 0.000 0.477 22 C N 0.977 120.078 119.300 -0.331 0.000 2.413 22 C HA -0.094 4.366 4.460 -0.000 0.000 0.276 22 C C 2.271 177.085 174.990 -0.294 0.000 1.248 22 C CA 1.450 60.170 59.018 -0.496 0.000 1.742 22 C CB -1.404 26.208 27.740 -0.214 0.000 2.017 22 C HN 0.625 nan 8.230 nan 0.000 0.481 23 D N 0.956 121.258 120.400 -0.164 0.000 2.133 23 D HA -0.115 4.525 4.640 -0.000 0.000 0.195 23 D C 1.925 178.185 176.300 -0.067 0.000 0.997 23 D CA 1.233 55.188 54.000 -0.074 0.000 0.840 23 D CB -0.403 40.352 40.800 -0.074 0.000 0.947 23 D HN 0.485 nan 8.370 nan 0.000 0.452 24 I N 0.441 120.940 120.570 -0.118 0.000 2.202 24 I HA -0.216 3.954 4.170 -0.000 0.000 0.242 24 I C 2.435 178.474 176.117 -0.130 0.000 1.091 24 I CA 0.619 61.847 61.300 -0.120 0.000 1.368 24 I CB -0.214 37.667 38.000 -0.198 0.000 1.058 24 I HN -0.011 nan 8.210 nan 0.000 0.410 25 L N 0.271 121.384 121.223 -0.184 0.000 2.042 25 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 25 L C 2.221 179.105 176.870 0.024 0.000 1.076 25 L CA 1.287 56.050 54.840 -0.128 0.000 0.749 25 L CB -0.734 41.160 42.059 -0.276 0.000 0.893 25 L HN 0.268 nan 8.230 nan 0.000 0.432 26 D N -0.167 120.276 120.400 0.070 0.000 2.117 26 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 26 D C 1.978 178.327 176.300 0.082 0.000 0.987 26 D CA 1.048 55.139 54.000 0.152 0.000 0.829 26 D CB -0.276 40.622 40.800 0.163 0.000 0.961 26 D HN 0.289 nan 8.370 nan 0.000 0.460 27 N N 0.445 119.177 118.700 0.052 0.000 2.166 27 N HA -0.085 4.654 4.740 -0.000 0.000 0.186 27 N C 1.688 177.235 175.510 0.061 0.000 1.019 27 N CA 0.523 53.611 53.050 0.063 0.000 0.856 27 N CB 0.045 38.588 38.487 0.093 0.000 0.993 27 N HN 0.214 nan 8.380 nan 0.000 0.426 28 L N -0.186 121.053 121.223 0.027 0.000 2.591 28 L HA 0.169 4.509 4.340 -0.000 0.000 0.228 28 L C 1.067 177.952 176.870 0.025 0.000 1.133 28 L CA 0.215 55.063 54.840 0.014 0.000 0.880 28 L CB -0.112 41.917 42.059 -0.050 0.000 1.033 28 L HN 0.166 nan 8.230 nan 0.000 0.450 29 G N 1.378 110.205 108.800 0.045 0.000 2.198 29 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 29 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 29 G C 0.037 174.969 174.900 0.054 0.000 1.042 29 G CA -0.091 45.039 45.100 0.049 0.000 0.791 29 G HN 0.326 nan 8.290 nan 0.000 0.502 30 I N 1.082 121.697 120.570 0.076 0.000 2.336 30 I HA 0.492 4.662 4.170 -0.000 0.000 0.292 30 I C 1.265 177.486 176.117 0.172 0.000 0.991 30 I CA -0.502 60.851 61.300 0.088 0.000 1.227 30 I CB 1.604 39.637 38.000 0.054 0.000 1.366 30 I HN 0.156 nan 8.210 nan 0.000 0.466 31 G N 5.871 114.740 108.800 0.115 0.000 2.406 31 G HA2 0.331 4.291 3.960 -0.000 0.000 0.251 31 G HA3 0.331 4.291 3.960 -0.000 0.000 0.251 31 G C -1.036 173.971 174.900 0.177 0.000 1.271 31 G CA 0.141 45.294 45.100 0.088 0.000 0.859 31 G HN 0.679 nan 8.290 nan 0.000 0.540 32 Y N -0.919 119.399 120.300 0.029 0.000 2.656 32 Y HA 0.706 5.256 4.550 -0.000 0.000 0.334 32 Y C -0.675 175.257 175.900 0.053 0.000 1.179 32 Y CA -1.607 56.518 58.100 0.043 0.000 1.050 32 Y CB 1.149 39.637 38.460 0.047 0.000 1.308 32 Y HN 0.711 nan 8.280 nan 0.000 0.456 33 E N 1.103 121.419 120.200 0.192 0.000 2.288 33 E HA 0.718 5.068 4.350 -0.000 0.000 0.268 33 E C -1.393 175.385 176.600 0.296 0.000 0.885 33 E CA -1.140 55.335 56.400 0.125 0.000 0.767 33 E CB 2.469 32.228 29.700 0.099 0.000 1.220 33 E HN 1.042 nan 8.360 nan 0.000 0.427 34 C N 0.321 119.751 119.300 0.217 0.000 2.498 34 C HA 0.870 5.330 4.460 -0.000 0.000 0.316 34 C C -0.524 174.493 174.990 0.045 0.000 1.209 34 C CA -0.579 58.552 59.018 0.189 0.000 1.518 34 C CB 0.527 28.436 27.740 0.282 0.000 2.147 34 C HN 1.046 nan 8.230 nan 0.000 0.483 35 E N 1.639 121.843 120.200 0.006 0.000 2.352 35 E HA 0.531 4.881 4.350 -0.000 0.000 0.280 35 E C -1.560 174.988 176.600 -0.086 0.000 0.930 35 E CA -0.539 55.829 56.400 -0.053 0.000 0.765 35 E CB 2.296 31.976 29.700 -0.034 0.000 1.219 35 E HN 0.697 nan 8.360 nan 0.000 0.434 36 V N 3.624 123.487 119.914 -0.085 0.000 2.455 36 V HA 0.268 4.388 4.120 -0.000 0.000 0.273 36 V C -0.375 175.667 176.094 -0.086 0.000 1.045 36 V CA -0.225 62.032 62.300 -0.072 0.000 0.976 36 V CB 0.988 32.776 31.823 -0.057 0.000 0.993 36 V HN 0.434 nan 8.190 nan 0.000 0.475 37 V N 4.345 124.195 119.914 -0.107 0.000 2.462 37 V HA 0.314 4.434 4.120 -0.000 0.000 0.288 37 V C 0.017 176.063 176.094 -0.080 0.000 1.020 37 V CA -0.296 61.935 62.300 -0.114 0.000 0.857 37 V CB 1.876 33.562 31.823 -0.229 0.000 1.013 37 V HN 0.826 nan 8.190 nan 0.000 0.431 38 S N 3.469 119.138 115.700 -0.051 0.000 2.452 38 S HA 0.577 5.047 4.470 -0.000 0.000 0.284 38 S C 1.330 175.886 174.600 -0.074 0.000 1.171 38 S CA 0.185 58.353 58.200 -0.054 0.000 1.064 38 S CB 1.534 64.723 63.200 -0.019 0.000 0.967 38 S HN 0.975 nan 8.310 nan 0.000 0.484 39 A N 4.304 127.028 122.820 -0.161 0.000 1.933 39 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 39 A C 1.545 179.010 177.584 -0.198 0.000 1.175 39 A CA 1.758 53.672 52.037 -0.205 0.000 0.628 39 A CB -0.862 17.942 19.000 -0.327 0.000 0.814 39 A HN 1.013 nan 8.150 nan 0.000 0.444 40 H N -1.888 117.198 119.070 0.026 0.000 2.486 40 H HA 0.176 4.732 4.556 -0.000 0.000 0.287 40 H C 2.216 177.543 175.328 -0.001 0.000 1.010 40 H CA 0.791 56.848 56.048 0.015 0.000 1.324 40 H CB 0.214 29.977 29.762 0.001 0.000 1.446 40 H HN 0.361 nan 8.280 nan 0.000 0.537 41 R N 0.267 120.821 120.500 0.090 0.000 2.237 41 R HA 0.061 4.401 4.340 -0.000 0.000 0.195 41 R C 0.359 176.670 176.300 0.019 0.000 0.956 41 R CA 1.290 57.418 56.100 0.047 0.000 1.029 41 R CB 0.663 30.984 30.300 0.036 0.000 0.972 41 R HN 0.199 nan 8.270 nan 0.000 0.493 42 T N -1.892 112.666 114.554 0.007 0.000 3.630 42 T HA 0.260 4.610 4.350 -0.000 0.000 0.238 42 T C -2.188 172.510 174.700 -0.004 0.000 1.195 42 T CA -1.486 60.614 62.100 0.000 0.000 1.433 42 T CB 1.177 70.046 68.868 0.002 0.000 0.940 42 T HN -0.141 nan 8.240 nan 0.000 0.641 43 P HA -0.049 nan 4.420 nan 0.000 0.217 43 P C 0.781 178.027 177.300 -0.091 0.000 1.150 43 P CA 1.057 64.118 63.100 -0.065 0.000 0.832 43 P CB 0.299 31.927 31.700 -0.120 0.000 0.787 44 D N 0.174 120.528 120.400 -0.076 0.000 2.097 44 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 44 D C 1.294 177.635 176.300 0.069 0.000 0.984 44 D CA 0.913 54.892 54.000 -0.036 0.000 0.826 44 D CB -0.534 40.248 40.800 -0.030 0.000 0.973 44 D HN 0.264 nan 8.370 nan 0.000 0.460 48 D N 0.185 120.738 120.400 0.256 0.000 2.117 48 D HA -0.178 4.461 4.640 -0.000 0.000 0.197 48 D C 1.934 178.306 176.300 0.121 0.000 0.987 48 D CA 1.703 55.793 54.000 0.150 0.000 0.829 48 D CB -0.575 40.299 40.800 0.124 0.000 0.961 48 D HN 0.338 nan 8.370 nan 0.000 0.460 49 Y N 1.710 122.047 120.300 0.061 0.000 2.097 49 Y HA -0.251 4.299 4.550 -0.000 0.000 0.282 49 Y C 2.342 178.256 175.900 0.023 0.000 1.152 49 Y CA 2.065 60.189 58.100 0.039 0.000 1.136 49 Y CB -0.387 38.098 38.460 0.042 0.000 0.975 49 Y HN -0.040 nan 8.280 nan 0.000 0.498 50 A N 0.031 122.982 122.820 0.218 0.000 1.877 50 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 50 A C 2.067 179.638 177.584 -0.022 0.000 1.186 50 A CA 1.878 53.973 52.037 0.097 0.000 0.620 50 A CB -0.782 18.250 19.000 0.053 0.000 0.822 50 A HN 0.630 nan 8.150 nan 0.000 0.443 51 E N -0.733 119.450 120.200 -0.029 0.000 2.118 51 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 51 E C 2.039 178.607 176.600 -0.054 0.000 0.992 51 E CA 1.741 58.114 56.400 -0.045 0.000 0.804 51 E CB -0.227 29.463 29.700 -0.016 0.000 0.741 51 E HN 0.835 nan 8.360 nan 0.000 0.458 52 T N -2.278 112.231 114.554 -0.076 0.000 3.081 52 T HA 0.324 4.674 4.350 -0.000 0.000 0.250 52 T C 1.849 176.461 174.700 -0.145 0.000 1.100 52 T CA 0.361 62.402 62.100 -0.098 0.000 1.038 52 T CB 0.369 69.180 68.868 -0.096 0.000 0.962 52 T HN 0.122 nan 8.240 nan 0.000 0.516 53 A N 2.584 125.293 122.820 -0.186 0.000 1.892 53 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 53 A C 2.378 179.896 177.584 -0.110 0.000 1.188 53 A CA 2.038 53.950 52.037 -0.207 0.000 0.631 53 A CB -0.791 18.116 19.000 -0.155 0.000 0.822 53 A HN 0.566 nan 8.150 nan 0.000 0.447 54 K N 0.115 120.473 120.400 -0.069 0.000 2.026 54 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 54 K C 2.082 178.656 176.600 -0.043 0.000 1.048 54 K CA 1.721 57.983 56.287 -0.043 0.000 0.929 54 K CB -0.232 32.250 32.500 -0.030 0.000 0.713 54 K HN 0.775 nan 8.250 nan 0.000 0.439 55 E N 0.155 120.325 120.200 -0.050 0.000 2.268 55 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 55 E C 1.452 178.024 176.600 -0.047 0.000 0.995 55 E CA 0.709 57.084 56.400 -0.041 0.000 0.836 55 E CB -0.059 29.619 29.700 -0.037 0.000 0.763 55 E HN 0.264 nan 8.360 nan 0.000 0.491 56 R N 0.085 120.544 120.500 -0.067 0.000 2.313 56 R HA 0.098 4.438 4.340 -0.000 0.000 0.199 56 R C 1.015 177.286 176.300 -0.049 0.000 0.958 56 R CA 0.519 56.579 56.100 -0.067 0.000 1.047 56 R CB 0.351 30.589 30.300 -0.104 0.000 0.955 56 R HN 0.444 nan 8.270 nan 0.000 0.481 57 G N 0.726 109.503 108.800 -0.039 0.000 2.176 57 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.232 57 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.232 57 G C 0.131 175.023 174.900 -0.014 0.000 0.986 57 G CA -0.477 44.610 45.100 -0.022 0.000 0.643 57 G HN 0.132 nan 8.290 nan 0.000 0.522 58 L N 0.074 121.284 121.223 -0.022 0.000 2.439 58 L HA 0.397 4.737 4.340 -0.000 0.000 0.269 58 L C 1.493 178.369 176.870 0.009 0.000 1.179 58 L CA -0.323 54.518 54.840 0.001 0.000 0.828 58 L CB 0.710 42.767 42.059 -0.002 0.000 1.106 58 L HN -0.077 nan 8.230 nan 0.000 0.467 59 K N 1.403 121.819 120.400 0.026 0.000 2.399 59 K HA 0.308 4.628 4.320 -0.000 0.000 0.196 59 K C -0.355 176.269 176.600 0.040 0.000 1.117 59 K CA 0.400 56.702 56.287 0.026 0.000 0.965 59 K CB 1.061 33.575 32.500 0.023 0.000 0.983 59 K HN 0.351 nan 8.250 nan 0.000 0.531 60 V N 1.921 121.868 119.914 0.055 0.000 2.888 60 V HA 0.452 4.572 4.120 -0.000 0.000 0.309 60 V C -0.731 175.419 176.094 0.093 0.000 1.114 60 V CA -0.882 61.463 62.300 0.074 0.000 0.940 60 V CB 2.748 34.615 31.823 0.073 0.000 1.021 60 V HN -0.043 nan 8.190 nan 0.000 0.426 61 I N 4.474 125.107 120.570 0.106 0.000 2.433 61 I HA 0.534 4.704 4.170 -0.000 0.000 0.292 61 I C -0.817 175.360 176.117 0.100 0.000 1.001 61 I CA -0.474 60.903 61.300 0.127 0.000 1.119 61 I CB 1.908 40.005 38.000 0.161 0.000 1.289 61 I HN 0.423 nan 8.210 nan 0.000 0.438 62 I N 5.733 126.351 120.570 0.079 0.000 2.362 62 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 62 I C -0.030 176.109 176.117 0.037 0.000 0.994 62 I CA -0.372 60.956 61.300 0.046 0.000 1.158 62 I CB 1.646 39.645 38.000 -0.003 0.000 1.315 62 I HN 0.592 nan 8.210 nan 0.000 0.451 63 A N 4.818 127.661 122.820 0.037 0.000 2.343 63 A HA 0.828 5.148 4.320 -0.000 0.000 0.308 63 A C -0.144 177.455 177.584 0.024 0.000 1.092 63 A CA -0.533 51.516 52.037 0.020 0.000 0.751 63 A CB 1.320 20.331 19.000 0.018 0.000 1.203 63 A HN 0.788 nan 8.150 nan 0.000 0.452 64 G N 0.541 109.351 108.800 0.016 0.000 2.415 64 G HA2 0.802 4.762 3.960 -0.000 0.000 0.327 64 G HA3 0.802 4.762 3.960 -0.000 0.000 0.327 64 G C -0.391 174.517 174.900 0.014 0.000 1.182 64 G CA 0.116 45.228 45.100 0.020 0.000 0.924 64 G HN 1.777 nan 8.290 nan 0.000 0.470 65 A N 0.623 123.453 122.820 0.016 0.000 2.610 65 A HA 0.963 5.283 4.320 -0.000 0.000 0.291 65 A C -0.174 177.417 177.584 0.012 0.000 1.086 65 A CA -0.083 51.959 52.037 0.009 0.000 0.677 65 A CB 1.436 20.434 19.000 -0.003 0.000 1.278 65 A HN 1.765 nan 8.150 nan 0.000 0.414 66 G N -1.277 107.527 108.800 0.007 0.000 2.630 66 G HA2 0.815 4.775 3.960 -0.000 0.000 0.296 66 G HA3 0.815 4.775 3.960 -0.000 0.000 0.296 66 G C 0.589 175.487 174.900 -0.003 0.000 1.285 66 G CA 0.256 45.360 45.100 0.006 0.000 0.958 66 G HN 2.464 nan 8.290 nan 0.000 0.479 67 G N -0.139 108.660 108.800 -0.003 0.000 2.531 67 G HA2 0.233 4.193 3.960 -0.000 0.000 0.274 67 G HA3 0.233 4.193 3.960 -0.000 0.000 0.274 67 G C 0.859 175.747 174.900 -0.020 0.000 1.159 67 G CA 0.568 45.660 45.100 -0.014 0.000 0.969 67 G HN 2.158 nan 8.290 nan 0.000 0.554 68 A N 0.745 123.527 122.820 -0.062 0.000 2.785 68 A HA 0.685 5.005 4.320 -0.000 0.000 0.294 68 A C 0.795 178.224 177.584 -0.257 0.000 1.597 68 A CA 1.471 53.433 52.037 -0.126 0.000 1.283 68 A CB -0.874 18.002 19.000 -0.206 0.000 1.088 68 A HN 2.339 nan 8.150 nan 0.000 0.568 69 A N 2.374 125.174 122.820 -0.033 0.000 2.478 69 A HA 0.507 4.827 4.320 -0.000 0.000 0.327 69 A C 0.421 178.102 177.584 0.163 0.000 1.431 69 A CA -0.409 51.636 52.037 0.014 0.000 1.014 69 A CB -0.403 18.619 19.000 0.038 0.000 1.143 69 A HN 0.919 nan 8.150 nan 0.000 0.532 70 H N 2.012 121.104 119.070 0.037 0.000 2.750 70 H HA 0.025 4.581 4.556 -0.000 0.000 0.263 70 H C 1.712 177.020 175.328 -0.034 0.000 0.964 70 H CA 0.120 56.177 56.048 0.015 0.000 1.205 70 H CB 0.486 30.279 29.762 0.052 0.000 1.454 70 H HN 0.633 nan 8.280 nan 0.000 0.503 71 L N 2.509 123.755 121.223 0.039 0.000 1.990 71 L HA -0.089 4.251 4.340 -0.000 0.000 0.213 71 L C -0.927 175.962 176.870 0.032 0.000 1.072 71 L CA 1.890 56.731 54.840 0.002 0.000 0.755 71 L CB -0.863 41.171 42.059 -0.041 0.000 0.889 71 L HN 0.080 nan 8.230 nan 0.000 0.432 72 P HA -0.054 nan 4.420 nan 0.000 0.215 72 P C 0.803 178.126 177.300 0.038 0.000 1.157 72 P CA 1.453 64.576 63.100 0.040 0.000 0.868 72 P CB -0.430 31.295 31.700 0.043 0.000 0.788 76 A N 0.586 123.407 122.820 0.002 0.000 1.978 76 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 76 A C 2.108 179.670 177.584 -0.035 0.000 1.170 76 A CA 2.631 54.664 52.037 -0.006 0.000 0.636 76 A CB -0.507 18.496 19.000 0.005 0.000 0.810 76 A HN 1.015 nan 8.150 nan 0.000 0.448 77 A N -1.507 121.279 122.820 -0.057 0.000 2.066 77 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 77 A C 1.825 179.320 177.584 -0.149 0.000 1.157 77 A CA 1.402 53.388 52.037 -0.085 0.000 0.670 77 A CB -0.057 18.897 19.000 -0.076 0.000 0.804 77 A HN 0.252 nan 8.150 nan 0.000 0.453 78 K N -0.822 119.463 120.400 -0.192 0.000 2.374 78 K HA 0.150 4.470 4.320 -0.000 0.000 0.202 78 K C -0.017 176.499 176.600 -0.141 0.000 1.040 78 K CA 0.343 56.474 56.287 -0.259 0.000 1.085 78 K CB 0.540 32.755 32.500 -0.476 0.000 0.873 78 K HN 0.356 nan 8.250 nan 0.000 0.539 79 T N -0.391 114.116 114.554 -0.079 0.000 2.903 79 T HA 0.213 4.563 4.350 -0.000 0.000 0.299 79 T C 0.786 175.469 174.700 -0.028 0.000 1.093 79 T CA -0.371 61.703 62.100 -0.043 0.000 1.002 79 T CB 1.614 70.475 68.868 -0.012 0.000 1.127 79 T HN 0.153 nan 8.240 nan 0.000 0.488 80 T N 1.581 116.123 114.554 -0.020 0.000 3.081 80 T HA 0.345 4.695 4.350 -0.000 0.000 0.250 80 T C 1.018 175.720 174.700 0.002 0.000 1.100 80 T CA -0.099 61.994 62.100 -0.011 0.000 1.038 80 T CB -0.374 68.486 68.868 -0.012 0.000 0.962 80 T HN 0.446 nan 8.240 nan 0.000 0.516 81 L N 2.455 123.683 121.223 0.008 0.000 2.467 81 L HA 0.311 4.651 4.340 -0.000 0.000 0.270 81 L C -1.944 174.950 176.870 0.040 0.000 1.205 81 L CA -2.119 52.736 54.840 0.024 0.000 0.828 81 L CB -0.092 41.984 42.059 0.028 0.000 1.101 81 L HN 0.039 nan 8.230 nan 0.000 0.479 82 P HA 0.085 nan 4.420 nan 0.000 0.267 82 P C -0.838 176.520 177.300 0.096 0.000 1.205 82 P CA -0.041 63.110 63.100 0.085 0.000 0.765 82 P CB 0.817 32.587 31.700 0.118 0.000 0.828 83 V N 5.002 124.970 119.914 0.090 0.000 2.495 83 V HA 0.350 4.470 4.120 -0.000 0.000 0.298 83 V C 0.333 176.494 176.094 0.112 0.000 1.031 83 V CA -0.663 61.692 62.300 0.092 0.000 0.871 83 V CB 1.539 33.401 31.823 0.065 0.000 0.988 83 V HN 0.338 nan 8.190 nan 0.000 0.432 84 L N 4.227 125.534 121.223 0.140 0.000 2.307 84 L HA 0.774 5.114 4.340 -0.000 0.000 0.284 84 L C 0.624 177.591 176.870 0.162 0.000 1.023 84 L CA -0.425 54.542 54.840 0.213 0.000 0.810 84 L CB 1.650 43.847 42.059 0.230 0.000 1.231 84 L HN 0.744 nan 8.230 nan 0.000 0.423 85 G N 2.368 111.273 108.800 0.176 0.000 2.372 85 G HA2 0.559 4.519 3.960 -0.000 0.000 0.323 85 G HA3 0.559 4.519 3.960 -0.000 0.000 0.323 85 G C -0.847 174.145 174.900 0.152 0.000 1.152 85 G CA -0.325 44.844 45.100 0.114 0.000 0.906 85 G HN 0.302 nan 8.290 nan 0.000 0.460 86 V N 4.733 124.705 119.914 0.096 0.000 2.334 86 V HA 0.326 4.446 4.120 -0.000 0.000 0.281 86 V C -2.141 173.982 176.094 0.049 0.000 1.016 86 V CA -1.709 60.640 62.300 0.081 0.000 0.832 86 V CB 1.907 33.751 31.823 0.034 0.000 0.999 86 V HN 0.608 nan 8.190 nan 0.000 0.439 87 P HA 0.206 nan 4.420 nan 0.000 0.276 87 P C -0.325 176.986 177.300 0.019 0.000 1.253 87 P CA -0.040 63.077 63.100 0.027 0.000 0.766 87 P CB 0.871 32.583 31.700 0.021 0.000 0.845 88 V N 4.661 124.584 119.914 0.015 0.000 2.583 88 V HA 0.102 4.222 4.120 -0.000 0.000 0.287 88 V C 1.065 177.163 176.094 0.007 0.000 1.051 88 V CA -0.415 61.890 62.300 0.009 0.000 1.010 88 V CB 0.479 32.309 31.823 0.011 0.000 0.988 88 V HN 0.480 nan 8.190 nan 0.000 0.478 89 K N 3.731 124.133 120.400 0.003 0.000 2.402 89 K HA 0.141 4.461 4.320 -0.000 0.000 0.285 89 K C 0.463 177.065 176.600 0.003 0.000 1.054 89 K CA -0.108 56.181 56.287 0.003 0.000 1.001 89 K CB 0.288 32.788 32.500 -0.001 0.000 0.946 89 K HN 0.918 nan 8.250 nan 0.000 0.473 90 S N 2.205 117.908 115.700 0.004 0.000 2.586 90 S HA 0.068 4.538 4.470 -0.000 0.000 0.274 90 S C 1.169 175.770 174.600 0.002 0.000 1.281 90 S CA -0.345 57.857 58.200 0.003 0.000 1.035 90 S CB 1.727 64.929 63.200 0.002 0.000 0.962 90 S HN 0.678 nan 8.310 nan 0.000 0.512 91 S N 1.911 117.612 115.700 0.002 0.000 2.406 91 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 91 S C 1.525 176.126 174.600 0.001 0.000 1.020 91 S CA 1.187 59.388 58.200 0.002 0.000 0.965 91 S CB -1.205 61.996 63.200 0.003 0.000 0.798 91 S HN 0.775 nan 8.310 nan 0.000 0.488 92 T N 2.228 116.782 114.554 0.000 0.000 2.814 92 T HA 0.283 4.633 4.350 -0.000 0.000 0.254 92 T C 1.319 176.019 174.700 0.000 0.000 1.037 92 T CA 0.872 62.972 62.100 -0.000 0.000 1.143 92 T CB -0.258 68.610 68.868 -0.001 0.000 0.866 92 T HN 0.289 nan 8.240 nan 0.000 0.431 93 L N 1.024 122.247 121.223 0.001 0.000 2.910 93 L HA 0.340 4.680 4.340 -0.000 0.000 0.252 93 L C -0.083 176.788 176.870 0.002 0.000 1.195 93 L CA -0.238 54.603 54.840 0.002 0.000 1.003 93 L CB -0.150 41.910 42.059 0.002 0.000 1.328 93 L HN 0.152 nan 8.230 nan 0.000 0.540 94 N N 1.296 119.997 118.700 0.002 0.000 2.721 94 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 94 N C 1.117 176.629 175.510 0.003 0.000 1.072 94 N CA 1.155 54.206 53.050 0.002 0.000 0.710 94 N CB -1.403 37.085 38.487 0.002 0.000 0.993 94 N HN 0.642 nan 8.380 nan 0.000 0.547 95 G N -0.878 107.925 108.800 0.004 0.000 2.179 95 G HA2 -0.430 3.530 3.960 -0.000 0.000 0.260 95 G HA3 -0.430 3.530 3.960 -0.000 0.000 0.260 95 G C 0.660 175.563 174.900 0.006 0.000 0.977 95 G CA 1.011 46.114 45.100 0.006 0.000 0.641 95 G HN 0.616 nan 8.290 nan 0.000 0.533 96 Q N 0.594 120.397 119.800 0.005 0.000 2.050 96 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 96 Q C 2.374 178.379 176.000 0.008 0.000 0.980 96 Q CA 2.461 58.267 55.803 0.004 0.000 0.840 96 Q CB -0.224 28.516 28.738 0.003 0.000 0.898 96 Q HN 0.647 nan 8.270 nan 0.000 0.424 97 D N 0.039 120.444 120.400 0.009 0.000 2.097 97 D HA -0.148 4.492 4.640 -0.000 0.000 0.195 97 D C 1.906 178.219 176.300 0.020 0.000 0.989 97 D CA 1.774 55.783 54.000 0.015 0.000 0.827 97 D CB -0.758 40.048 40.800 0.011 0.000 0.966 97 D HN 0.167 nan 8.370 nan 0.000 0.456 98 S N 0.395 116.105 115.700 0.016 0.000 2.365 98 S HA -0.157 4.313 4.470 -0.000 0.000 0.225 98 S C 1.838 176.451 174.600 0.022 0.000 1.039 98 S CA 1.142 59.354 58.200 0.020 0.000 1.033 98 S CB -0.561 62.648 63.200 0.015 0.000 0.887 98 S HN 0.288 nan 8.310 nan 0.000 0.447 99 L N 1.744 122.975 121.223 0.013 0.000 2.027 99 L HA 0.051 4.391 4.340 -0.000 0.000 0.206 99 L C 2.008 178.881 176.870 0.004 0.000 1.074 99 L CA 1.597 56.440 54.840 0.004 0.000 0.745 99 L CB -0.656 41.401 42.059 -0.003 0.000 0.898 99 L HN 0.277 nan 8.230 nan 0.000 0.433 100 L N -1.151 120.077 121.223 0.010 0.000 2.141 100 L HA -0.154 4.185 4.340 -0.000 0.000 0.209 100 L C 2.385 179.271 176.870 0.026 0.000 1.094 100 L CA 1.209 56.056 54.840 0.011 0.000 0.763 100 L CB -0.568 41.499 42.059 0.013 0.000 0.908 100 L HN 0.244 nan 8.230 nan 0.000 0.437 101 S N -0.345 115.383 115.700 0.047 0.000 2.453 101 S HA 0.004 4.474 4.470 -0.000 0.000 0.231 101 S C 1.827 176.473 174.600 0.078 0.000 1.005 101 S CA 0.906 59.159 58.200 0.088 0.000 0.949 101 S CB 0.036 63.313 63.200 0.129 0.000 0.774 101 S HN 0.307 nan 8.310 nan 0.000 0.510 102 I N -0.666 119.930 120.570 0.044 0.000 2.729 102 I HA 0.063 4.233 4.170 -0.000 0.000 0.256 102 I C 2.141 178.256 176.117 -0.003 0.000 1.115 102 I CA 0.383 61.700 61.300 0.028 0.000 1.446 102 I CB -0.179 37.835 38.000 0.022 0.000 1.176 102 I HN 0.104 nan 8.210 nan 0.000 0.446 103 V N 0.692 120.595 119.914 -0.019 0.000 2.548 103 V HA -0.077 4.043 4.120 -0.000 0.000 0.249 103 V C 1.374 177.446 176.094 -0.036 0.000 1.055 103 V CA 1.243 63.515 62.300 -0.046 0.000 1.065 103 V CB -0.186 31.600 31.823 -0.062 0.000 0.681 103 V HN 0.295 nan 8.190 nan 0.000 0.462 107 A N 0.223 123.035 122.820 -0.014 0.000 2.546 107 A HA 0.475 4.795 4.320 -0.000 0.000 0.243 107 A C 1.225 178.802 177.584 -0.012 0.000 1.063 107 A CA 1.666 53.696 52.037 -0.013 0.000 0.757 107 A CB -0.748 18.245 19.000 -0.011 0.000 0.991 107 A HN 1.363 nan 8.150 nan 0.000 0.503 108 G N 1.033 109.826 108.800 -0.012 0.000 3.033 108 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.196 108 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.196 108 G C -0.123 174.770 174.900 -0.012 0.000 1.078 108 G CA 0.063 45.157 45.100 -0.011 0.000 0.805 108 G HN 0.819 nan 8.290 nan 0.000 0.472 109 I N 3.281 123.843 120.570 -0.013 0.000 2.493 109 I HA 0.397 4.567 4.170 -0.000 0.000 0.279 109 I C -2.399 173.710 176.117 -0.013 0.000 1.045 109 I CA -1.949 59.343 61.300 -0.014 0.000 1.106 109 I CB 1.142 39.133 38.000 -0.016 0.000 1.216 109 I HN 0.051 nan 8.210 nan 0.000 0.459 110 P HA 0.507 nan 4.420 nan 0.000 0.286 110 P C -0.761 176.531 177.300 -0.012 0.000 1.261 110 P CA -0.502 62.589 63.100 -0.016 0.000 0.821 110 P CB 2.206 33.898 31.700 -0.013 0.000 1.013 111 V N 1.618 121.516 119.914 -0.026 0.000 2.483 111 V HA 0.525 4.645 4.120 -0.000 0.000 0.297 111 V C 0.183 176.231 176.094 -0.077 0.000 1.027 111 V CA -0.999 61.287 62.300 -0.024 0.000 0.855 111 V CB 1.546 33.363 31.823 -0.010 0.000 0.995 111 V HN 0.792 nan 8.190 nan 0.000 0.424 112 A N 3.863 126.630 122.820 -0.088 0.000 2.396 112 A HA 0.611 4.931 4.320 -0.000 0.000 0.279 112 A C 0.457 177.826 177.584 -0.358 0.000 1.165 112 A CA 0.054 51.933 52.037 -0.263 0.000 0.824 112 A CB -0.148 18.705 19.000 -0.246 0.000 1.100 112 A HN 0.774 nan 8.150 nan 0.000 0.516 113 T N 2.886 117.123 114.554 -0.529 0.000 2.859 113 T HA 0.659 5.009 4.350 -0.000 0.000 0.281 113 T C -0.512 173.712 174.700 -0.793 0.000 1.005 113 T CA 0.042 61.885 62.100 -0.429 0.000 1.025 113 T CB 0.626 69.363 68.868 -0.218 0.000 0.977 113 T HN 0.378 nan 8.240 nan 0.000 0.458 114 F N 0.605 120.492 119.950 -0.106 0.000 2.631 114 F HA 0.715 5.242 4.527 -0.000 0.000 0.350 114 F C 0.864 176.629 175.800 -0.058 0.000 1.080 114 F CA -1.451 56.493 58.000 -0.094 0.000 1.026 114 F CB 0.654 39.596 39.000 -0.097 0.000 1.347 114 F HN 0.633 nan 8.300 nan 0.000 0.501 115 A N 0.702 123.606 122.820 0.139 0.000 2.507 115 A HA 0.302 4.622 4.320 -0.000 0.000 0.235 115 A C -0.064 177.551 177.584 0.052 0.000 1.070 115 A CA -0.291 51.784 52.037 0.063 0.000 0.768 115 A CB -0.401 18.633 19.000 0.057 0.000 1.011 115 A HN 0.598 nan 8.150 nan 0.000 0.502 116 I N 1.745 122.330 120.570 0.026 0.000 2.683 116 I HA 0.352 4.522 4.170 -0.000 0.000 0.286 116 I C 1.259 177.384 176.117 0.014 0.000 1.175 116 I CA 1.696 63.007 61.300 0.019 0.000 1.429 116 I CB -0.529 37.477 38.000 0.010 0.000 1.371 116 I HN 1.167 nan 8.210 nan 0.000 0.569 120 G N 0.505 109.319 108.800 0.024 0.000 2.408 120 G HA2 0.157 4.117 3.960 -0.000 0.000 0.217 120 G HA3 0.157 4.117 3.960 -0.000 0.000 0.217 120 G C 1.629 176.502 174.900 -0.046 0.000 1.150 120 G CA 1.774 46.907 45.100 0.055 0.000 0.776 120 G HN 1.255 nan 8.290 nan 0.000 0.542 121 A N 0.958 123.739 122.820 -0.065 0.000 1.902 121 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 121 A C 2.309 179.796 177.584 -0.162 0.000 1.181 121 A CA 1.954 53.922 52.037 -0.114 0.000 0.623 121 A CB -0.326 18.607 19.000 -0.111 0.000 0.818 121 A HN 0.384 nan 8.150 nan 0.000 0.443 122 K N -0.342 119.980 120.400 -0.130 0.000 2.026 122 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 122 K C 1.745 178.235 176.600 -0.183 0.000 1.048 122 K CA 1.435 57.641 56.287 -0.135 0.000 0.929 122 K CB -0.231 32.229 32.500 -0.066 0.000 0.713 122 K HN 0.341 nan 8.250 nan 0.000 0.439 123 N N 0.827 119.424 118.700 -0.172 0.000 2.244 123 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 123 N C 1.628 176.789 175.510 -0.581 0.000 1.016 123 N CA 1.161 54.075 53.050 -0.227 0.000 0.866 123 N CB -0.253 38.210 38.487 -0.039 0.000 0.980 123 N HN 0.197 nan 8.380 nan 0.000 0.430 124 A N 0.898 123.242 122.820 -0.795 0.000 1.902 124 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 124 A C 2.349 179.683 177.584 -0.417 0.000 1.181 124 A CA 1.903 53.375 52.037 -0.942 0.000 0.623 124 A CB -0.826 17.813 19.000 -0.601 0.000 0.818 124 A HN 0.301 nan 8.150 nan 0.000 0.443 125 A N -0.230 122.405 122.820 -0.307 0.000 1.877 125 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 125 A C 2.162 179.608 177.584 -0.229 0.000 1.186 125 A CA 1.542 53.437 52.037 -0.238 0.000 0.620 125 A CB -0.629 18.222 19.000 -0.248 0.000 0.822 125 A HN 0.477 nan 8.150 nan 0.000 0.443 126 L N -2.335 118.731 121.223 -0.261 0.000 2.093 126 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 126 L C 2.452 179.247 176.870 -0.125 0.000 1.085 126 L CA 1.399 56.089 54.840 -0.250 0.000 0.755 126 L CB -0.461 41.443 42.059 -0.260 0.000 0.904 126 L HN 0.505 nan 8.230 nan 0.000 0.435 127 F N 0.584 120.389 119.950 -0.241 0.000 2.146 127 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 127 F C 2.477 178.224 175.800 -0.087 0.000 1.096 127 F CA 1.120 59.045 58.000 -0.125 0.000 1.275 127 F CB -0.102 38.831 39.000 -0.111 0.000 1.008 127 F HN -0.007 nan 8.300 nan 0.000 0.480 128 A N 0.510 123.332 122.820 0.003 0.000 1.908 128 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 128 A C 2.401 179.922 177.584 -0.106 0.000 1.181 128 A CA 1.927 53.941 52.037 -0.039 0.000 0.627 128 A CB -1.594 17.389 19.000 -0.028 0.000 0.818 128 A HN 0.487 nan 8.150 nan 0.000 0.445 129 A N 0.290 123.034 122.820 -0.126 0.000 1.908 129 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 129 A C 2.538 180.039 177.584 -0.137 0.000 1.181 129 A CA 2.641 54.604 52.037 -0.123 0.000 0.627 129 A CB -1.078 17.834 19.000 -0.147 0.000 0.818 129 A HN 1.144 nan 8.150 nan 0.000 0.445 130 S N -0.253 115.324 115.700 -0.204 0.000 2.423 130 S HA -0.078 4.392 4.470 -0.000 0.000 0.231 130 S C 1.831 176.277 174.600 -0.256 0.000 1.014 130 S CA 1.331 59.390 58.200 -0.235 0.000 0.965 130 S CB -0.679 62.339 63.200 -0.302 0.000 0.785 130 S HN 0.493 nan 8.310 nan 0.000 0.495 131 I N 0.987 121.379 120.570 -0.296 0.000 2.286 131 I HA -0.041 4.129 4.170 -0.000 0.000 0.245 131 I C 2.258 178.331 176.117 -0.072 0.000 1.104 131 I CA 1.038 62.222 61.300 -0.193 0.000 1.397 131 I CB -0.278 37.631 38.000 -0.152 0.000 1.072 131 I HN 0.271 nan 8.210 nan 0.000 0.417 132 L N 0.641 121.830 121.223 -0.057 0.000 2.313 132 L HA -0.144 4.196 4.340 -0.000 0.000 0.214 132 L C 2.668 179.540 176.870 0.004 0.000 1.119 132 L CA 0.687 55.519 54.840 -0.013 0.000 0.809 132 L CB -0.530 41.518 42.059 -0.018 0.000 0.933 132 L HN 0.404 nan 8.230 nan 0.000 0.449 133 Q N -0.630 119.165 119.800 -0.009 0.000 2.291 133 Q HA -0.275 4.065 4.340 -0.000 0.000 0.205 133 Q C 2.033 178.046 176.000 0.021 0.000 0.970 133 Q CA 1.447 57.248 55.803 -0.003 0.000 0.876 133 Q CB -0.588 28.140 28.738 -0.017 0.000 0.935 133 Q HN 0.559 nan 8.270 nan 0.000 0.455 134 H N 1.410 120.452 119.070 -0.046 0.000 2.422 134 H HA -0.092 4.464 4.556 -0.000 0.000 0.298 134 H C 0.791 176.104 175.328 -0.024 0.000 1.098 134 H CA 1.903 57.930 56.048 -0.035 0.000 1.315 134 H CB 0.426 30.165 29.762 -0.038 0.000 1.382 134 H HN 0.576 nan 8.280 nan 0.000 0.523 135 T N -2.509 112.025 114.554 -0.034 0.000 3.200 135 T HA 0.137 4.486 4.350 -0.000 0.000 0.284 135 T C -0.292 174.383 174.700 -0.041 0.000 1.009 135 T CA -0.527 61.533 62.100 -0.067 0.000 0.907 135 T CB 0.528 69.400 68.868 0.006 0.000 1.120 135 T HN 0.082 nan 8.240 nan 0.000 0.534 136 D N 0.309 120.688 120.400 -0.034 0.000 2.479 136 D HA 0.344 4.984 4.640 -0.000 0.000 0.246 136 D C 0.604 176.890 176.300 -0.024 0.000 1.336 136 D CA -0.644 53.342 54.000 -0.023 0.000 0.967 136 D CB 1.482 42.276 40.800 -0.009 0.000 1.275 136 D HN -0.013 nan 8.370 nan 0.000 0.577 137 I N 3.557 124.111 120.570 -0.026 0.000 2.208 137 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 137 I C 1.732 177.842 176.117 -0.011 0.000 1.097 137 I CA 1.176 62.463 61.300 -0.022 0.000 1.363 137 I CB 0.035 38.022 38.000 -0.021 0.000 1.051 137 I HN 0.362 nan 8.210 nan 0.000 0.413 138 N N 0.154 118.850 118.700 -0.007 0.000 2.244 138 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 138 N C 1.874 177.385 175.510 0.002 0.000 1.016 138 N CA 1.374 54.424 53.050 0.000 0.000 0.866 138 N CB -0.281 38.207 38.487 0.002 0.000 0.980 138 N HN 0.387 nan 8.380 nan 0.000 0.430 139 I N 0.499 121.067 120.570 -0.003 0.000 2.286 139 I HA -0.135 4.035 4.170 -0.000 0.000 0.245 139 I C 2.248 178.360 176.117 -0.009 0.000 1.104 139 I CA 0.676 61.971 61.300 -0.007 0.000 1.397 139 I CB -0.325 37.667 38.000 -0.013 0.000 1.072 139 I HN 0.033 nan 8.210 nan 0.000 0.417 140 A N 1.030 123.844 122.820 -0.010 0.000 1.883 140 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 140 A C 2.386 179.972 177.584 0.005 0.000 1.186 140 A CA 2.067 54.100 52.037 -0.007 0.000 0.624 140 A CB -0.582 18.412 19.000 -0.010 0.000 0.822 140 A HN 0.321 nan 8.150 nan 0.000 0.444 141 K N -0.583 119.821 120.400 0.007 0.000 2.026 141 K HA -0.106 4.214 4.320 -0.000 0.000 0.208 141 K C 2.204 178.821 176.600 0.029 0.000 1.048 141 K CA 1.242 57.539 56.287 0.016 0.000 0.929 141 K CB -0.322 32.185 32.500 0.012 0.000 0.713 141 K HN 0.405 nan 8.250 nan 0.000 0.439 142 A N 0.961 123.797 122.820 0.027 0.000 1.902 142 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 142 A C 2.014 179.641 177.584 0.072 0.000 1.181 142 A CA 1.319 53.383 52.037 0.045 0.000 0.623 142 A CB -0.558 18.461 19.000 0.031 0.000 0.818 142 A HN 0.368 nan 8.150 nan 0.000 0.443 143 L N -0.313 120.932 121.223 0.036 0.000 2.056 143 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 143 L C 2.654 179.582 176.870 0.096 0.000 1.078 143 L CA 2.073 56.935 54.840 0.037 0.000 0.749 143 L CB -0.844 41.200 42.059 -0.026 0.000 0.901 143 L HN 0.331 nan 8.230 nan 0.000 0.433 144 A N -0.560 122.298 122.820 0.064 0.000 1.908 144 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 144 A C 2.267 179.898 177.584 0.079 0.000 1.181 144 A CA 1.909 53.984 52.037 0.063 0.000 0.627 144 A CB -0.782 18.241 19.000 0.038 0.000 0.818 144 A HN 0.556 nan 8.150 nan 0.000 0.445 145 E N -0.865 119.383 120.200 0.080 0.000 2.106 145 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 145 E C 1.605 178.254 176.600 0.081 0.000 0.984 145 E CA 1.306 57.746 56.400 0.066 0.000 0.806 145 E CB -0.509 29.226 29.700 0.058 0.000 0.750 145 E HN 0.556 nan 8.360 nan 0.000 0.458 146 F N 0.946 120.890 119.950 -0.010 0.000 2.102 146 F HA -0.087 4.440 4.527 -0.000 0.000 0.298 146 F C 2.207 178.001 175.800 -0.010 0.000 1.105 146 F CA 1.786 59.776 58.000 -0.017 0.000 1.239 146 F CB -0.123 38.864 39.000 -0.023 0.000 0.991 146 F HN -0.068 nan 8.300 nan 0.000 0.474 147 R N -0.035 120.615 120.500 0.250 0.000 2.092 147 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 147 R C 2.461 178.782 176.300 0.035 0.000 1.119 147 R CA 1.142 57.331 56.100 0.148 0.000 0.970 147 R CB -0.756 29.634 30.300 0.151 0.000 0.864 147 R HN 0.393 nan 8.270 nan 0.000 0.440 148 A N 1.130 123.966 122.820 0.027 0.000 1.933 148 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 148 A C 1.855 179.426 177.584 -0.022 0.000 1.175 148 A CA 1.429 53.471 52.037 0.008 0.000 0.628 148 A CB -0.304 18.705 19.000 0.015 0.000 0.814 148 A HN 0.316 nan 8.150 nan 0.000 0.444 149 E N -0.295 119.860 120.200 -0.075 0.000 2.077 149 E HA -0.258 4.092 4.350 -0.000 0.000 0.193 149 E C 2.351 178.879 176.600 -0.120 0.000 0.989 149 E CA 1.497 57.827 56.400 -0.117 0.000 0.800 149 E CB -0.210 29.360 29.700 -0.217 0.000 0.746 149 E HN 0.938 nan 8.360 nan 0.000 0.452 150 Q N 0.219 119.903 119.800 -0.194 0.000 2.172 150 Q HA -0.072 4.268 4.340 -0.000 0.000 0.200 150 Q C 1.783 177.798 176.000 0.025 0.000 0.964 150 Q CA 1.524 57.253 55.803 -0.123 0.000 0.855 150 Q CB -0.141 28.478 28.738 -0.198 0.000 0.918 150 Q HN 0.033 nan 8.270 nan 0.000 0.444 151 T N 1.095 115.659 114.554 0.016 0.000 2.737 151 T HA -0.127 4.222 4.350 -0.000 0.000 0.265 151 T C 1.753 176.481 174.700 0.047 0.000 1.038 151 T CA 1.450 63.572 62.100 0.037 0.000 1.144 151 T CB -0.189 68.696 68.868 0.028 0.000 0.866 151 T HN 0.356 nan 8.240 nan 0.000 0.434 152 R N -0.139 120.388 120.500 0.046 0.000 2.091 152 R HA -0.087 4.252 4.340 -0.000 0.000 0.238 152 R C 2.165 178.515 176.300 0.084 0.000 1.136 152 R CA 1.330 57.460 56.100 0.049 0.000 0.959 152 R CB -0.509 29.816 30.300 0.041 0.000 0.856 152 R HN 0.334 nan 8.270 nan 0.000 0.437 153 F N 0.382 120.300 119.950 -0.053 0.000 2.154 153 F HA -0.217 4.310 4.527 -0.000 0.000 0.301 153 F C 1.883 177.661 175.800 -0.036 0.000 1.087 153 F CA 1.488 59.458 58.000 -0.050 0.000 1.274 153 F CB -0.163 38.796 39.000 -0.069 0.000 1.009 153 F HN -0.157 nan 8.300 nan 0.000 0.485 154 V N 0.024 119.966 119.914 0.046 0.000 2.346 154 V HA -0.243 3.877 4.120 -0.000 0.000 0.244 154 V C 2.400 178.455 176.094 -0.066 0.000 1.037 154 V CA 1.556 63.833 62.300 -0.038 0.000 1.029 154 V CB -0.600 31.238 31.823 0.026 0.000 0.663 154 V HN 0.291 nan 8.190 nan 0.000 0.454 155 L N -0.129 121.076 121.223 -0.029 0.000 2.131 155 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 155 L C 2.182 179.020 176.870 -0.053 0.000 1.092 155 L CA 1.537 56.358 54.840 -0.031 0.000 0.759 155 L CB -0.473 41.580 42.059 -0.010 0.000 0.903 155 L HN 0.411 nan 8.230 nan 0.000 0.435 156 E N -0.360 119.795 120.200 -0.076 0.000 2.465 156 E HA 0.045 4.395 4.350 -0.000 0.000 0.191 156 E C 0.045 176.554 176.600 -0.151 0.000 1.053 156 E CA -0.046 56.298 56.400 -0.092 0.000 0.869 156 E CB 0.249 29.906 29.700 -0.071 0.000 0.977 156 E HN 0.403 nan 8.360 nan 0.000 0.483 157 N N 1.045 119.630 118.700 -0.191 0.000 2.672 157 N HA 0.082 4.822 4.740 -0.000 0.000 0.295 157 N C -2.078 173.342 175.510 -0.149 0.000 1.924 157 N CA -0.516 52.401 53.050 -0.222 0.000 0.851 157 N CB 1.242 39.479 38.487 -0.417 0.000 1.281 157 N HN 0.115 nan 8.380 nan 0.000 0.494 158 P HA -0.012 nan 4.420 nan 0.000 0.225 158 P C 0.087 177.353 177.300 -0.057 0.000 1.156 158 P CA 0.845 63.905 63.100 -0.067 0.000 0.787 158 P CB 0.451 32.122 31.700 -0.049 0.000 0.802 159 D N 1.354 121.718 120.400 -0.060 0.000 2.313 159 D HA 0.113 4.753 4.640 -0.000 0.000 0.239 159 D C -1.187 175.083 176.300 -0.050 0.000 1.142 159 D CA -2.151 51.821 54.000 -0.047 0.000 0.847 159 D CB 1.094 41.869 40.800 -0.042 0.000 1.082 159 D HN 0.030 nan 8.370 nan 0.000 0.480 160 P HA 0.037 nan 4.420 nan 0.000 0.236 160 P C 0.293 177.575 177.300 -0.029 0.000 1.177 160 P CA 0.174 63.253 63.100 -0.035 0.000 0.773 160 P CB 0.622 32.307 31.700 -0.024 0.000 0.878 161 R N 0.000 120.484 120.500 -0.027 0.000 2.786 161 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 161 R CA 0.000 56.087 56.100 -0.022 0.000 0.921 161 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 161 R HN 0.000 nan 8.270 nan 0.000 0.535