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 1g63_1_G DATA FIRST_RESID 1 DATA SEQUENCE MYGKLLICAT ASINVININH YIVELKQHFD EVNILFSPSS KNFINTDVLK DATA SEQUENCE LFCDNLYDEI KDPLLNHINI VENHEYILVL PASANTINKI ANGICDNLLT DATA SEQUENCE TVCLTGYQKL FIFPNMNIRM WGNPFLQKNI DLLKNNDVKV YSPDMNKXXX DATA SEQUENCE XXXXXXXNNI TMPNIENVLN FVLN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.123 176.300 -0.294 0.000 1.140 1 M CA 0.000 55.147 55.300 -0.255 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 Y N 0.521 120.718 120.300 -0.171 0.000 2.511 2 Y HA 0.491 5.042 4.550 0.000 0.000 0.279 2 Y C 1.405 177.474 175.900 0.282 0.000 1.157 2 Y CA 0.934 59.037 58.100 0.006 0.000 1.300 2 Y CB 0.198 38.575 38.460 -0.139 0.000 1.052 2 Y HN 0.917 nan 8.280 nan 0.000 0.529 3 G N 0.243 109.286 108.800 0.405 0.000 2.440 3 G HA2 -0.124 3.836 3.960 0.001 0.000 0.684 3 G HA3 -0.124 3.836 3.960 0.001 0.000 0.684 3 G C -1.137 174.063 174.900 0.500 0.000 1.309 3 G CA -1.365 43.976 45.100 0.401 0.000 0.931 3 G HN 0.033 nan 8.290 nan 0.000 0.612 4 K N -0.387 120.206 120.400 0.321 0.000 2.484 4 K HA 0.324 4.645 4.320 0.001 0.000 0.280 4 K C 0.174 177.025 176.600 0.418 0.000 1.013 4 K CA 0.156 56.611 56.287 0.280 0.000 1.029 4 K CB 0.961 33.478 32.500 0.029 0.000 0.902 4 K HN 0.554 nan 8.250 nan 0.000 0.481 5 L N 4.460 125.884 121.223 0.336 0.000 2.365 5 L HA 0.439 4.779 4.340 0.001 0.000 0.273 5 L C -1.559 175.392 176.870 0.135 0.000 1.000 5 L CA -1.208 53.715 54.840 0.137 0.000 0.819 5 L CB 1.236 42.996 42.059 -0.497 0.000 1.284 5 L HN 0.484 nan 8.230 nan 0.000 0.418 6 L N 5.896 127.090 121.223 -0.048 0.000 2.322 6 L HA 0.599 4.940 4.340 0.001 0.000 0.281 6 L C -1.034 175.736 176.870 -0.167 0.000 1.014 6 L CA -0.079 54.611 54.840 -0.250 0.000 0.815 6 L CB 1.540 43.164 42.059 -0.724 0.000 1.247 6 L HN 0.509 nan 8.230 nan 0.000 0.421 7 I N 4.645 125.118 120.570 -0.162 0.000 2.354 7 I HA 0.292 4.462 4.170 0.001 0.000 0.292 7 I C -0.748 175.234 176.117 -0.224 0.000 0.989 7 I CA -0.416 60.770 61.300 -0.191 0.000 1.188 7 I CB 1.311 39.172 38.000 -0.232 0.000 1.342 7 I HN 0.562 nan 8.210 nan 0.000 0.457 8 C N 6.567 125.758 119.300 -0.181 0.000 2.225 8 C HA 0.652 5.112 4.460 0.001 0.000 0.323 8 C C 0.777 175.643 174.990 -0.206 0.000 1.164 8 C CA -0.594 58.318 59.018 -0.177 0.000 1.565 8 C CB -0.286 27.402 27.740 -0.087 0.000 2.124 8 C HN 0.790 nan 8.230 nan 0.000 0.461 9 A N 3.649 126.265 122.820 -0.339 0.000 2.309 9 A HA 0.772 5.093 4.320 0.001 0.000 0.298 9 A C 0.448 177.976 177.584 -0.093 0.000 1.165 9 A CA -0.140 51.735 52.037 -0.270 0.000 0.821 9 A CB 0.537 19.271 19.000 -0.443 0.000 1.102 9 A HN 0.847 nan 8.150 nan 0.000 0.500 10 T N -1.296 113.213 114.554 -0.074 0.000 2.927 10 T HA 0.639 4.990 4.350 0.001 0.000 0.286 10 T C 0.415 175.031 174.700 -0.139 0.000 1.040 10 T CA -0.068 62.000 62.100 -0.054 0.000 1.010 10 T CB 1.448 70.289 68.868 -0.046 0.000 1.177 10 T HN 1.441 nan 8.240 nan 0.000 0.546 11 A N 1.464 124.179 122.820 -0.175 0.000 3.004 11 A HA 0.441 4.761 4.320 0.001 0.000 0.254 11 A C 0.822 178.084 177.584 -0.537 0.000 1.857 11 A CA -0.259 51.513 52.037 -0.442 0.000 1.460 11 A CB -1.666 17.235 19.000 -0.165 0.000 0.963 11 A HN 0.889 nan 8.150 nan 0.000 0.624 12 S N 0.074 115.493 115.700 -0.469 0.000 2.565 12 S HA 0.401 4.872 4.470 0.001 0.000 0.290 12 S C 1.096 175.485 174.600 -0.353 0.000 1.150 12 S CA -0.610 57.417 58.200 -0.287 0.000 1.058 12 S CB 0.592 63.702 63.200 -0.150 0.000 1.032 12 S HN 0.611 nan 8.310 nan 0.000 0.510 13 I N 4.779 125.292 120.570 -0.094 0.000 2.315 13 I HA -0.150 4.021 4.170 0.001 0.000 0.251 13 I C 1.376 177.520 176.117 0.046 0.000 1.125 13 I CA 1.839 63.199 61.300 0.099 0.000 1.392 13 I CB -0.731 37.365 38.000 0.160 0.000 1.065 13 I HN 0.817 nan 8.210 nan 0.000 0.424 14 N N -0.753 117.940 118.700 -0.012 0.000 2.571 14 N HA -0.064 4.676 4.740 0.001 0.000 0.189 14 N C 1.718 177.221 175.510 -0.012 0.000 1.154 14 N CA 0.598 53.651 53.050 0.005 0.000 0.907 14 N CB -0.039 38.445 38.487 -0.005 0.000 0.977 14 N HN 0.323 nan 8.380 nan 0.000 0.449 15 V N 1.445 121.322 119.914 -0.062 0.000 2.913 15 V HA -0.104 4.016 4.120 0.001 0.000 0.260 15 V C 1.597 177.715 176.094 0.040 0.000 1.098 15 V CA 0.988 63.269 62.300 -0.031 0.000 1.121 15 V CB -0.529 31.250 31.823 -0.073 0.000 0.714 15 V HN 0.433 nan 8.190 nan 0.000 0.487 16 I N -2.081 118.522 120.570 0.056 0.000 3.001 16 I HA -0.063 4.108 4.170 0.001 0.000 0.268 16 I C 1.416 177.543 176.117 0.017 0.000 1.267 16 I CA 1.808 63.144 61.300 0.061 0.000 1.472 16 I CB -0.634 37.422 38.000 0.093 0.000 1.089 16 I HN 0.321 nan 8.210 nan 0.000 0.468 17 N N 0.360 119.086 118.700 0.043 0.000 2.187 17 N HA 0.180 4.920 4.740 0.001 0.000 0.212 17 N C 1.412 176.967 175.510 0.075 0.000 1.152 17 N CA -0.178 52.909 53.050 0.061 0.000 0.872 17 N CB 0.524 39.138 38.487 0.211 0.000 1.025 17 N HN 0.184 nan 8.380 nan 0.000 0.514 18 I N 2.594 123.189 120.570 0.041 0.000 2.423 18 I HA -0.287 3.884 4.170 0.001 0.000 0.254 18 I C 2.006 178.117 176.117 -0.009 0.000 1.151 18 I CA 1.238 62.569 61.300 0.050 0.000 1.421 18 I CB -0.276 37.730 38.000 0.010 0.000 1.079 18 I HN 0.295 nan 8.210 nan 0.000 0.431 19 N N -0.397 118.173 118.700 -0.216 0.000 2.223 19 N HA -0.279 4.461 4.740 0.001 0.000 0.185 19 N C 1.679 176.957 175.510 -0.387 0.000 1.016 19 N CA 1.701 54.461 53.050 -0.483 0.000 0.863 19 N CB -0.928 37.030 38.487 -0.882 0.000 0.983 19 N HN 0.460 nan 8.380 nan 0.000 0.429 20 H N 0.054 119.031 119.070 -0.156 0.000 2.353 20 H HA -0.053 4.503 4.556 -0.000 0.000 0.300 20 H C 1.567 176.798 175.328 -0.162 0.000 1.090 20 H CA 1.208 57.154 56.048 -0.169 0.000 1.327 20 H CB -0.563 29.073 29.762 -0.209 0.000 1.383 20 H HN 0.332 nan 8.280 nan 0.000 0.508 21 Y N 0.611 120.899 120.300 -0.020 0.000 2.200 21 Y HA -0.133 4.418 4.550 0.001 0.000 0.290 21 Y C 2.779 178.645 175.900 -0.055 0.000 1.137 21 Y CA 0.691 58.748 58.100 -0.072 0.000 1.163 21 Y CB -0.465 37.909 38.460 -0.143 0.000 0.988 21 Y HN 0.059 nan 8.280 nan 0.000 0.518 22 I N -1.006 119.622 120.570 0.096 0.000 2.076 22 I HA -0.327 3.843 4.170 0.001 0.000 0.237 22 I C 2.522 178.705 176.117 0.111 0.000 1.059 22 I CA 1.664 63.008 61.300 0.074 0.000 1.317 22 I CB -0.886 37.146 38.000 0.053 0.000 1.037 22 I HN 0.101 nan 8.210 nan 0.000 0.398 23 V N 0.739 120.718 119.914 0.109 0.000 2.392 23 V HA -0.323 3.798 4.120 0.001 0.000 0.249 23 V C 2.426 178.595 176.094 0.126 0.000 1.059 23 V CA 2.525 64.916 62.300 0.151 0.000 1.051 23 V CB -0.321 31.605 31.823 0.172 0.000 0.658 23 V HN 0.471 nan 8.190 nan 0.000 0.455 24 E N 0.052 120.308 120.200 0.093 0.000 2.047 24 E HA -0.138 4.212 4.350 0.001 0.000 0.191 24 E C 1.999 178.718 176.600 0.198 0.000 0.987 24 E CA 1.883 58.342 56.400 0.099 0.000 0.799 24 E CB -0.429 29.272 29.700 0.001 0.000 0.752 24 E HN 0.672 nan 8.360 nan 0.000 0.449 25 L N 0.466 121.798 121.223 0.181 0.000 2.275 25 L HA -0.080 4.261 4.340 0.001 0.000 0.215 25 L C 2.188 179.282 176.870 0.373 0.000 1.119 25 L CA 0.752 55.764 54.840 0.286 0.000 0.790 25 L CB -0.303 41.836 42.059 0.133 0.000 0.919 25 L HN 0.050 nan 8.230 nan 0.000 0.443 26 K N 0.268 120.815 120.400 0.244 0.000 2.442 26 K HA -0.165 4.156 4.320 0.001 0.000 0.198 26 K C 1.737 178.441 176.600 0.174 0.000 1.044 26 K CA 0.993 57.404 56.287 0.206 0.000 0.948 26 K CB 0.007 32.598 32.500 0.152 0.000 0.762 26 K HN 0.548 nan 8.250 nan 0.000 0.472 27 Q N -1.075 118.830 119.800 0.176 0.000 2.424 27 Q HA -0.043 4.298 4.340 0.001 0.000 0.204 27 Q C 0.739 176.629 176.000 -0.182 0.000 0.933 27 Q CA 0.736 56.530 55.803 -0.014 0.000 0.929 27 Q CB 0.254 28.933 28.738 -0.097 0.000 1.037 27 Q HN 0.469 nan 8.270 nan 0.000 0.511 28 H N -1.932 117.161 119.070 0.039 0.000 2.885 28 H HA 0.203 4.760 4.556 0.001 0.000 0.260 28 H C -0.644 174.463 175.328 -0.369 0.000 0.985 28 H CA 0.061 56.014 56.048 -0.158 0.000 1.210 28 H CB 0.652 30.240 29.762 -0.289 0.000 1.466 28 H HN -0.035 nan 8.280 nan 0.000 0.493 29 F N 0.613 120.683 119.950 0.201 0.000 2.520 29 F HA 0.232 4.759 4.527 0.000 0.000 0.322 29 F C 0.745 176.617 175.800 0.120 0.000 1.103 29 F CA -1.222 56.876 58.000 0.164 0.000 0.926 29 F CB 1.724 40.794 39.000 0.115 0.000 1.154 29 F HN -0.137 nan 8.300 nan 0.000 0.453 30 D N 0.837 121.395 120.400 0.263 0.000 2.157 30 D HA -0.185 4.456 4.640 0.001 0.000 0.191 30 D C 0.155 176.553 176.300 0.163 0.000 1.004 30 D CA 1.806 55.904 54.000 0.164 0.000 0.854 30 D CB 0.202 41.085 40.800 0.139 0.000 0.936 30 D HN 0.611 nan 8.370 nan 0.000 0.446 31 E N -1.357 118.968 120.200 0.209 0.000 2.383 31 E HA 0.466 4.816 4.350 0.001 0.000 0.275 31 E C -1.560 175.159 176.600 0.198 0.000 0.918 31 E CA -0.628 55.874 56.400 0.170 0.000 0.764 31 E CB 3.625 33.400 29.700 0.126 0.000 1.252 31 E HN -0.182 nan 8.360 nan 0.000 0.449 32 V N 3.012 123.018 119.914 0.153 0.000 2.462 32 V HA 0.426 4.546 4.120 0.001 0.000 0.288 32 V C -1.548 174.605 176.094 0.098 0.000 1.020 32 V CA -0.327 62.038 62.300 0.109 0.000 0.857 32 V CB 0.917 32.789 31.823 0.081 0.000 1.013 32 V HN 0.682 nan 8.190 nan 0.000 0.431 33 N N 5.229 124.007 118.700 0.130 0.000 2.483 33 N HA 0.771 5.512 4.740 0.001 0.000 0.285 33 N C -1.028 174.495 175.510 0.021 0.000 1.210 33 N CA -0.725 52.381 53.050 0.094 0.000 0.931 33 N CB 2.567 41.198 38.487 0.239 0.000 1.220 33 N HN 0.702 nan 8.380 nan 0.000 0.542 34 I N 0.591 121.152 120.570 -0.015 0.000 2.894 34 I HA 0.501 4.671 4.170 0.001 0.000 0.302 34 I C -1.856 174.241 176.117 -0.034 0.000 1.188 34 I CA -0.774 60.463 61.300 -0.106 0.000 1.014 34 I CB 2.112 39.996 38.000 -0.194 0.000 1.242 34 I HN 0.392 nan 8.210 nan 0.000 0.430 35 L N 6.274 127.390 121.223 -0.179 0.000 2.470 35 L HA 0.569 4.909 4.340 0.001 0.000 0.268 35 L C -1.756 174.974 176.870 -0.232 0.000 0.964 35 L CA -0.355 54.471 54.840 -0.023 0.000 0.839 35 L CB 1.714 43.810 42.059 0.062 0.000 1.276 35 L HN 0.522 nan 8.230 nan 0.000 0.403 36 F N 1.392 121.370 119.950 0.046 0.000 2.483 36 F HA 0.519 5.046 4.527 0.001 0.000 0.329 36 F C 0.711 176.521 175.800 0.017 0.000 1.064 36 F CA -0.420 57.590 58.000 0.017 0.000 0.986 36 F CB 2.150 41.160 39.000 0.016 0.000 1.218 36 F HN 0.469 nan 8.300 nan 0.000 0.484 37 S N 1.076 116.901 115.700 0.209 0.000 2.586 37 S HA 0.345 4.815 4.470 0.001 0.000 0.274 37 S C -2.200 172.478 174.600 0.130 0.000 1.281 37 S CA -1.162 57.109 58.200 0.119 0.000 1.035 37 S CB 1.594 64.834 63.200 0.067 0.000 0.962 37 S HN 0.337 nan 8.310 nan 0.000 0.512 38 P HA -0.116 nan 4.420 nan 0.000 0.216 38 P C 1.442 178.796 177.300 0.090 0.000 1.157 38 P CA 1.548 64.697 63.100 0.082 0.000 0.880 38 P CB -0.104 31.633 31.700 0.062 0.000 0.791 39 S N -0.568 115.191 115.700 0.098 0.000 2.423 39 S HA -0.122 4.348 4.470 0.001 0.000 0.231 39 S C 1.963 176.685 174.600 0.203 0.000 1.014 39 S CA 1.520 59.803 58.200 0.139 0.000 0.965 39 S CB -1.025 62.253 63.200 0.130 0.000 0.785 39 S HN 0.327 nan 8.310 nan 0.000 0.495 40 S N 1.764 117.538 115.700 0.123 0.000 2.474 40 S HA 0.006 4.476 4.470 0.001 0.000 0.235 40 S C 1.351 176.041 174.600 0.149 0.000 0.997 40 S CA 0.589 58.840 58.200 0.085 0.000 0.949 40 S CB -0.368 62.900 63.200 0.113 0.000 0.766 40 S HN 0.458 nan 8.310 nan 0.000 0.517 41 K N 1.404 121.860 120.400 0.094 0.000 2.504 41 K HA 0.106 4.426 4.320 0.001 0.000 0.195 41 K C 1.087 177.727 176.600 0.067 0.000 1.036 41 K CA 0.830 57.123 56.287 0.009 0.000 0.984 41 K CB -0.323 32.169 32.500 -0.012 0.000 0.788 41 K HN 0.566 nan 8.250 nan 0.000 0.488 42 N N -0.466 118.344 118.700 0.182 0.000 2.398 42 N HA 0.024 4.764 4.740 0.001 0.000 0.188 42 N C 0.493 175.988 175.510 -0.024 0.000 1.122 42 N CA 0.216 53.304 53.050 0.063 0.000 0.866 42 N CB 0.247 38.743 38.487 0.014 0.000 0.970 42 N HN 0.063 nan 8.380 nan 0.000 0.462 43 F N 0.655 120.584 119.950 -0.035 0.000 2.653 43 F HA 0.368 4.895 4.527 0.000 0.000 0.288 43 F C 0.850 176.621 175.800 -0.048 0.000 1.121 43 F CA -0.194 57.789 58.000 -0.027 0.000 1.384 43 F CB 0.405 39.401 39.000 -0.007 0.000 1.115 43 F HN -0.120 nan 8.300 nan 0.000 0.599 44 I N -3.781 116.852 120.570 0.104 0.000 3.195 44 I HA 0.422 4.593 4.170 0.001 0.000 0.313 44 I C -0.853 175.211 176.117 -0.088 0.000 1.237 44 I CA -1.199 60.096 61.300 -0.008 0.000 0.963 44 I CB 1.797 39.774 38.000 -0.037 0.000 1.278 44 I HN -0.291 nan 8.210 nan 0.000 0.460 45 N N 2.229 120.879 118.700 -0.084 0.000 2.469 45 N HA 0.118 4.859 4.740 0.001 0.000 0.239 45 N C 0.902 176.321 175.510 -0.152 0.000 1.053 45 N CA 0.348 53.343 53.050 -0.093 0.000 0.937 45 N CB 1.220 39.682 38.487 -0.043 0.000 1.163 45 N HN 0.890 nan 8.380 nan 0.000 0.509 46 T N -0.045 114.345 114.554 -0.273 0.000 2.881 46 T HA -0.111 4.239 4.350 0.001 0.000 0.270 46 T C 1.051 175.677 174.700 -0.123 0.000 1.068 46 T CA 0.962 62.816 62.100 -0.411 0.000 1.131 46 T CB 0.067 68.549 68.868 -0.643 0.000 0.871 46 T HN 0.337 nan 8.240 nan 0.000 0.479 47 D N 0.937 121.301 120.400 -0.061 0.000 2.218 47 D HA -0.040 4.600 4.640 0.001 0.000 0.204 47 D C 2.150 178.472 176.300 0.038 0.000 0.976 47 D CA 0.665 54.665 54.000 0.001 0.000 0.853 47 D CB -0.073 40.724 40.800 -0.003 0.000 0.939 47 D HN 0.322 nan 8.370 nan 0.000 0.481 48 V N 1.449 121.391 119.914 0.046 0.000 2.490 48 V HA -0.210 3.910 4.120 0.001 0.000 0.250 48 V C 2.374 178.608 176.094 0.233 0.000 1.061 48 V CA 0.838 63.208 62.300 0.117 0.000 1.064 48 V CB -0.244 31.653 31.823 0.123 0.000 0.670 48 V HN 0.259 nan 8.190 nan 0.000 0.461 49 L N -0.105 121.253 121.223 0.224 0.000 2.353 49 L HA -0.145 4.195 4.340 0.001 0.000 0.220 49 L C 2.245 179.277 176.870 0.270 0.000 1.133 49 L CA 1.662 56.700 54.840 0.329 0.000 0.798 49 L CB -1.399 40.855 42.059 0.325 0.000 0.922 49 L HN 0.422 nan 8.230 nan 0.000 0.445 50 K N -0.305 120.185 120.400 0.150 0.000 2.280 50 K HA -0.099 4.222 4.320 0.001 0.000 0.202 50 K C 1.929 178.539 176.600 0.016 0.000 1.047 50 K CA 0.680 57.009 56.287 0.070 0.000 0.942 50 K CB -0.005 32.513 32.500 0.030 0.000 0.739 50 K HN 0.321 nan 8.250 nan 0.000 0.457 51 L N -0.681 120.526 121.223 -0.028 0.000 2.492 51 L HA -0.015 4.326 4.340 0.001 0.000 0.223 51 L C 1.188 177.762 176.870 -0.494 0.000 1.132 51 L CA 0.697 55.355 54.840 -0.304 0.000 0.850 51 L CB -0.005 41.758 42.059 -0.493 0.000 0.966 51 L HN 0.101 nan 8.230 nan 0.000 0.454 52 F N -2.256 117.707 119.950 0.021 0.000 2.667 52 F HA 0.166 4.693 4.527 -0.000 0.000 0.288 52 F C 1.354 177.172 175.800 0.030 0.000 1.086 52 F CA -0.698 57.318 58.000 0.026 0.000 1.297 52 F CB -0.286 38.731 39.000 0.029 0.000 1.059 52 F HN -0.137 nan 8.300 nan 0.000 0.624 53 C N 1.679 121.109 119.300 0.218 0.000 2.443 53 C HA 0.127 4.588 4.460 0.001 0.000 0.369 53 C C 1.767 176.796 174.990 0.065 0.000 1.241 53 C CA -0.689 58.405 59.018 0.125 0.000 2.413 53 C CB 0.850 28.650 27.740 0.100 0.000 2.451 53 C HN 0.443 nan 8.230 nan 0.000 0.595 54 D N 0.672 121.103 120.400 0.051 0.000 2.123 54 D HA -0.016 4.624 4.640 0.001 0.000 0.200 54 D C -0.068 176.220 176.300 -0.019 0.000 0.976 54 D CA 1.544 55.560 54.000 0.027 0.000 0.831 54 D CB 0.122 40.951 40.800 0.048 0.000 0.974 54 D HN 0.632 nan 8.370 nan 0.000 0.469 55 N N -0.578 118.084 118.700 -0.062 0.000 2.308 55 N HA 0.364 5.105 4.740 0.001 0.000 0.283 55 N C -1.652 173.687 175.510 -0.285 0.000 1.105 55 N CA -0.625 52.307 53.050 -0.196 0.000 0.840 55 N CB 2.537 40.836 38.487 -0.314 0.000 1.633 55 N HN -0.115 nan 8.380 nan 0.000 0.476 56 L N 1.936 122.999 121.223 -0.265 0.000 2.325 56 L HA 0.536 4.877 4.340 0.001 0.000 0.281 56 L C -1.703 175.042 176.870 -0.208 0.000 1.004 56 L CA -0.570 54.179 54.840 -0.153 0.000 0.823 56 L CB 0.361 42.437 42.059 0.030 0.000 1.236 56 L HN 0.559 nan 8.230 nan 0.000 0.415 57 Y N 3.561 123.924 120.300 0.104 0.000 2.425 57 Y HA 0.392 4.942 4.550 0.001 0.000 0.347 57 Y C -0.079 175.886 175.900 0.109 0.000 0.976 57 Y CA -0.417 57.739 58.100 0.093 0.000 1.190 57 Y CB 0.944 39.447 38.460 0.073 0.000 1.136 57 Y HN 0.544 nan 8.280 nan 0.000 0.517 58 D N 3.702 124.233 120.400 0.219 0.000 2.453 58 D HA 0.060 4.701 4.640 0.001 0.000 0.238 58 D C 0.716 177.098 176.300 0.137 0.000 1.088 58 D CA -0.564 53.533 54.000 0.163 0.000 0.854 58 D CB 0.920 41.787 40.800 0.112 0.000 1.076 58 D HN 0.779 nan 8.370 nan 0.000 0.533 59 E N 3.336 123.612 120.200 0.127 0.000 2.418 59 E HA -0.075 4.276 4.350 0.001 0.000 0.197 59 E C 1.194 177.838 176.600 0.074 0.000 1.026 59 E CA 0.501 56.959 56.400 0.097 0.000 0.862 59 E CB 0.184 29.934 29.700 0.084 0.000 0.799 59 E HN 0.508 nan 8.360 nan 0.000 0.518 60 I N 1.182 121.794 120.570 0.070 0.000 2.400 60 I HA -0.133 4.037 4.170 0.001 0.000 0.248 60 I C 2.680 178.826 176.117 0.049 0.000 1.109 60 I CA 0.758 62.089 61.300 0.052 0.000 1.425 60 I CB -0.113 37.913 38.000 0.044 0.000 1.094 60 I HN 0.045 nan 8.210 nan 0.000 0.425 61 K N 0.421 120.854 120.400 0.055 0.000 2.097 61 K HA -0.187 4.134 4.320 0.001 0.000 0.205 61 K C 0.173 176.805 176.600 0.053 0.000 1.050 61 K CA 1.377 57.694 56.287 0.049 0.000 0.938 61 K CB 0.223 32.754 32.500 0.052 0.000 0.718 61 K HN 0.076 nan 8.250 nan 0.000 0.442 62 D N -0.521 119.919 120.400 0.067 0.000 2.346 62 D HA 0.208 4.849 4.640 0.001 0.000 0.255 62 D C -2.363 173.978 176.300 0.069 0.000 1.276 62 D CA -2.246 51.794 54.000 0.068 0.000 0.941 62 D CB 1.820 42.669 40.800 0.081 0.000 1.199 62 D HN -0.120 nan 8.370 nan 0.000 0.537 63 P HA 0.024 nan 4.420 nan 0.000 0.230 63 P C 0.590 177.923 177.300 0.055 0.000 1.158 63 P CA 0.421 63.553 63.100 0.052 0.000 0.769 63 P CB 0.344 32.069 31.700 0.041 0.000 0.807 64 L N -1.261 119.996 121.223 0.056 0.000 3.062 64 L HA 0.210 4.550 4.340 0.001 0.000 0.255 64 L C 0.252 177.160 176.870 0.064 0.000 1.274 64 L CA -0.836 54.038 54.840 0.057 0.000 1.047 64 L CB -1.073 41.013 42.059 0.045 0.000 1.402 64 L HN 0.016 nan 8.230 nan 0.000 0.550 65 L N 1.549 122.818 121.223 0.076 0.000 2.490 65 L HA 0.087 4.428 4.340 0.001 0.000 0.274 65 L C 0.966 177.873 176.870 0.062 0.000 1.201 65 L CA 0.492 55.377 54.840 0.076 0.000 0.869 65 L CB 0.097 42.212 42.059 0.093 0.000 1.123 65 L HN 0.213 nan 8.230 nan 0.000 0.484 66 N N 2.299 121.008 118.700 0.015 0.000 2.448 66 N HA -0.023 4.717 4.740 0.001 0.000 0.250 66 N C 1.032 176.473 175.510 -0.116 0.000 1.136 66 N CA -0.074 52.938 53.050 -0.063 0.000 0.953 66 N CB 0.325 38.767 38.487 -0.075 0.000 1.251 66 N HN 0.699 nan 8.380 nan 0.000 0.502 67 H N 2.746 121.790 119.070 -0.044 0.000 2.456 67 H HA -0.014 4.543 4.556 0.001 0.000 0.296 67 H C 1.609 176.909 175.328 -0.046 0.000 1.079 67 H CA 1.155 57.164 56.048 -0.065 0.000 1.322 67 H CB 0.032 29.768 29.762 -0.042 0.000 1.388 67 H HN 0.492 nan 8.280 nan 0.000 0.538 68 I N 1.016 121.280 120.570 -0.510 0.000 2.202 68 I HA -0.234 3.937 4.170 0.001 0.000 0.242 68 I C 1.917 177.963 176.117 -0.117 0.000 1.091 68 I CA 1.554 62.701 61.300 -0.256 0.000 1.368 68 I CB -0.388 37.437 38.000 -0.291 0.000 1.058 68 I HN 0.395 nan 8.210 nan 0.000 0.410 69 N N 0.921 119.549 118.700 -0.120 0.000 2.166 69 N HA -0.132 4.608 4.740 0.001 0.000 0.186 69 N C 1.987 177.481 175.510 -0.027 0.000 1.019 69 N CA 1.013 54.029 53.050 -0.057 0.000 0.856 69 N CB -0.053 38.408 38.487 -0.043 0.000 0.993 69 N HN 0.272 nan 8.380 nan 0.000 0.426 70 I N 0.622 121.152 120.570 -0.067 0.000 2.208 70 I HA -0.245 3.926 4.170 0.001 0.000 0.245 70 I C 2.045 178.225 176.117 0.105 0.000 1.097 70 I CA 0.985 62.241 61.300 -0.074 0.000 1.363 70 I CB -0.232 37.578 38.000 -0.316 0.000 1.051 70 I HN 0.009 nan 8.210 nan 0.000 0.413 71 V N 0.678 120.619 119.914 0.044 0.000 2.358 71 V HA -0.237 3.884 4.120 0.001 0.000 0.246 71 V C 2.267 178.410 176.094 0.080 0.000 1.047 71 V CA 1.796 64.140 62.300 0.073 0.000 1.035 71 V CB -0.626 31.224 31.823 0.044 0.000 0.658 71 V HN 0.442 nan 8.190 nan 0.000 0.452 72 E N 0.072 120.294 120.200 0.036 0.000 2.204 72 E HA -0.193 4.157 4.350 0.001 0.000 0.194 72 E C 1.915 178.520 176.600 0.008 0.000 0.989 72 E CA 0.939 57.347 56.400 0.014 0.000 0.824 72 E CB -0.276 29.420 29.700 -0.007 0.000 0.756 72 E HN 0.658 nan 8.360 nan 0.000 0.477 73 N N 0.174 118.879 118.700 0.008 0.000 2.515 73 N HA -0.075 4.665 4.740 0.001 0.000 0.185 73 N C -0.444 174.885 175.510 -0.301 0.000 1.109 73 N CA 0.161 53.139 53.050 -0.120 0.000 0.903 73 N CB 0.253 38.654 38.487 -0.143 0.000 0.969 73 N HN 0.132 nan 8.380 nan 0.000 0.450 74 H N -1.037 118.060 119.070 0.046 0.000 2.690 74 H HA 0.252 4.808 4.556 0.001 0.000 0.368 74 H C -0.086 175.252 175.328 0.018 0.000 1.150 74 H CA -0.631 55.458 56.048 0.068 0.000 1.174 74 H CB 1.877 31.688 29.762 0.082 0.000 1.684 74 H HN -0.008 nan 8.280 nan 0.000 0.538 75 E N 1.086 121.361 120.200 0.125 0.000 2.276 75 E HA 0.052 4.403 4.350 0.001 0.000 0.193 75 E C -0.604 175.762 176.600 -0.391 0.000 0.983 75 E CA 0.472 56.762 56.400 -0.183 0.000 0.861 75 E CB 0.581 30.108 29.700 -0.288 0.000 0.817 75 E HN 0.418 nan 8.360 nan 0.000 0.485 76 Y N -0.161 120.240 120.300 0.167 0.000 2.442 76 Y HA 0.487 5.038 4.550 0.001 0.000 0.344 76 Y C -0.362 175.588 175.900 0.083 0.000 0.976 76 Y CA -0.860 57.319 58.100 0.132 0.000 1.040 76 Y CB 1.471 39.884 38.460 -0.080 0.000 1.228 76 Y HN -0.187 nan 8.280 nan 0.000 0.451 77 I N 4.869 125.624 120.570 0.308 0.000 2.439 77 I HA 0.316 4.487 4.170 0.001 0.000 0.283 77 I C -1.456 174.808 176.117 0.245 0.000 1.023 77 I CA -0.658 60.736 61.300 0.157 0.000 1.100 77 I CB 1.256 39.307 38.000 0.084 0.000 1.238 77 I HN 0.327 nan 8.210 nan 0.000 0.445 78 L N 6.922 128.226 121.223 0.136 0.000 2.317 78 L HA 0.477 4.817 4.340 0.001 0.000 0.281 78 L C -0.114 176.819 176.870 0.104 0.000 1.024 78 L CA -0.660 54.304 54.840 0.208 0.000 0.810 78 L CB 1.764 43.899 42.059 0.127 0.000 1.240 78 L HN 0.293 nan 8.230 nan 0.000 0.427 79 V N 5.770 125.783 119.914 0.165 0.000 2.277 79 V HA 0.647 4.767 4.120 0.001 0.000 0.269 79 V C -1.191 174.954 176.094 0.086 0.000 1.036 79 V CA -0.381 61.958 62.300 0.066 0.000 0.821 79 V CB 0.984 32.844 31.823 0.062 0.000 1.052 79 V HN 0.633 nan 8.190 nan 0.000 0.462 80 L N 9.387 130.572 121.223 -0.062 0.000 2.482 80 L HA 0.795 5.136 4.340 0.001 0.000 0.269 80 L C -2.752 173.951 176.870 -0.278 0.000 0.967 80 L CA -1.416 53.309 54.840 -0.192 0.000 0.851 80 L CB 2.532 44.346 42.059 -0.410 0.000 1.242 80 L HN 0.406 nan 8.230 nan 0.000 0.404 81 P HA 0.486 nan 4.420 nan 0.000 0.276 81 P C -1.413 175.842 177.300 -0.074 0.000 1.244 81 P CA -0.484 62.522 63.100 -0.155 0.000 0.801 81 P CB 1.147 32.759 31.700 -0.147 0.000 1.006 82 A N 1.406 124.218 122.820 -0.013 0.000 2.258 82 A HA 0.558 4.878 4.320 0.001 0.000 0.316 82 A C 0.310 177.909 177.584 0.025 0.000 1.279 82 A CA -0.338 51.709 52.037 0.018 0.000 0.876 82 A CB 0.021 19.058 19.000 0.062 0.000 1.170 82 A HN 0.541 nan 8.150 nan 0.000 0.520 83 S N 1.950 117.658 115.700 0.013 0.000 2.617 83 S HA 0.526 4.996 4.470 0.001 0.000 0.269 83 S C 1.326 175.964 174.600 0.064 0.000 1.292 83 S CA -0.078 58.138 58.200 0.028 0.000 1.010 83 S CB 1.373 64.576 63.200 0.004 0.000 0.944 83 S HN 1.531 nan 8.310 nan 0.000 0.536 84 A N 1.760 124.631 122.820 0.085 0.000 1.908 84 A HA -0.185 4.135 4.320 0.001 0.000 0.218 84 A C 2.174 179.799 177.584 0.067 0.000 1.181 84 A CA 1.767 53.864 52.037 0.099 0.000 0.627 84 A CB -1.374 17.690 19.000 0.108 0.000 0.818 84 A HN 0.988 nan 8.150 nan 0.000 0.445 85 N N -0.799 117.933 118.700 0.053 0.000 2.043 85 N HA -0.167 4.573 4.740 0.001 0.000 0.193 85 N C 1.660 177.188 175.510 0.030 0.000 1.037 85 N CA 2.161 55.234 53.050 0.038 0.000 0.851 85 N CB -0.226 38.282 38.487 0.034 0.000 1.027 85 N HN 0.405 nan 8.380 nan 0.000 0.422 86 T N 1.464 116.035 114.554 0.028 0.000 2.821 86 T HA 0.023 4.374 4.350 0.001 0.000 0.267 86 T C 2.039 176.755 174.700 0.027 0.000 1.046 86 T CA 0.640 62.753 62.100 0.022 0.000 1.139 86 T CB -0.030 68.848 68.868 0.016 0.000 0.871 86 T HN 0.223 nan 8.240 nan 0.000 0.454 87 I N 1.613 122.208 120.570 0.041 0.000 2.127 87 I HA -0.238 3.933 4.170 0.001 0.000 0.241 87 I C 2.231 178.367 176.117 0.032 0.000 1.075 87 I CA 1.516 62.845 61.300 0.047 0.000 1.334 87 I CB -0.458 37.587 38.000 0.075 0.000 1.040 87 I HN 0.334 nan 8.210 nan 0.000 0.405 88 N N 0.334 119.054 118.700 0.032 0.000 2.223 88 N HA -0.173 4.568 4.740 0.001 0.000 0.185 88 N C 1.773 177.289 175.510 0.009 0.000 1.016 88 N CA 0.856 53.919 53.050 0.023 0.000 0.863 88 N CB 0.015 38.520 38.487 0.030 0.000 0.983 88 N HN 0.331 nan 8.380 nan 0.000 0.429 89 K N 0.871 121.276 120.400 0.007 0.000 2.025 89 K HA -0.020 4.301 4.320 0.001 0.000 0.207 89 K C 1.959 178.554 176.600 -0.008 0.000 1.049 89 K CA 0.880 57.165 56.287 -0.003 0.000 0.933 89 K CB -0.066 32.432 32.500 -0.002 0.000 0.714 89 K HN 0.158 nan 8.250 nan 0.000 0.438 90 I N 1.142 121.712 120.570 -0.001 0.000 2.208 90 I HA -0.292 3.879 4.170 0.001 0.000 0.245 90 I C 2.488 178.598 176.117 -0.013 0.000 1.097 90 I CA 1.168 62.466 61.300 -0.004 0.000 1.363 90 I CB -0.444 37.563 38.000 0.012 0.000 1.051 90 I HN 0.157 nan 8.210 nan 0.000 0.413 91 A N 0.817 123.633 122.820 -0.006 0.000 1.978 91 A HA -0.223 4.097 4.320 0.001 0.000 0.220 91 A C 1.786 179.355 177.584 -0.024 0.000 1.170 91 A CA 2.196 54.226 52.037 -0.012 0.000 0.636 91 A CB -0.807 18.191 19.000 -0.002 0.000 0.810 91 A HN 0.515 nan 8.150 nan 0.000 0.448 92 N N -1.481 117.205 118.700 -0.023 0.000 2.270 92 N HA 0.345 5.086 4.740 0.001 0.000 0.198 92 N C 0.891 176.376 175.510 -0.041 0.000 1.117 92 N CA 0.745 53.777 53.050 -0.030 0.000 0.845 92 N CB 0.522 38.993 38.487 -0.025 0.000 0.980 92 N HN 0.553 nan 8.380 nan 0.000 0.486 93 G N 0.765 109.538 108.800 -0.046 0.000 2.155 93 G HA2 -0.297 3.664 3.960 0.001 0.000 0.257 93 G HA3 -0.297 3.664 3.960 0.001 0.000 0.257 93 G C 0.047 174.918 174.900 -0.047 0.000 0.983 93 G CA -0.187 44.879 45.100 -0.057 0.000 0.676 93 G HN 0.322 nan 8.290 nan 0.000 0.528 94 I N 1.143 121.690 120.570 -0.037 0.000 2.452 94 I HA 0.295 4.465 4.170 0.001 0.000 0.287 94 I C 1.103 177.199 176.117 -0.035 0.000 1.079 94 I CA -0.087 61.193 61.300 -0.033 0.000 1.387 94 I CB 0.652 38.637 38.000 -0.026 0.000 1.404 94 I HN 0.374 nan 8.210 nan 0.000 0.522 95 C N 2.338 121.612 119.300 -0.044 0.000 3.335 95 C HA 0.355 4.815 4.460 0.001 0.000 0.217 95 C C 0.626 175.584 174.990 -0.052 0.000 1.330 95 C CA -0.867 58.119 59.018 -0.053 0.000 1.470 95 C CB -0.917 26.776 27.740 -0.079 0.000 1.806 95 C HN 0.789 nan 8.230 nan 0.000 0.468 96 D N 0.656 121.036 120.400 -0.033 0.000 2.342 96 D HA 0.099 4.739 4.640 0.001 0.000 0.221 96 D C 0.250 176.540 176.300 -0.017 0.000 1.101 96 D CA 0.250 54.235 54.000 -0.025 0.000 0.837 96 D CB -0.083 40.708 40.800 -0.015 0.000 0.938 96 D HN 0.728 nan 8.370 nan 0.000 0.508 97 N N -1.247 117.442 118.700 -0.020 0.000 2.732 97 N HA 0.163 4.904 4.740 0.001 0.000 0.259 97 N C 0.229 175.728 175.510 -0.018 0.000 1.402 97 N CA -0.973 52.074 53.050 -0.005 0.000 0.829 97 N CB 0.942 39.438 38.487 0.014 0.000 1.495 97 N HN -0.135 nan 8.380 nan 0.000 0.511 98 L N 0.427 121.650 121.223 0.001 0.000 1.989 98 L HA 0.055 4.395 4.340 0.001 0.000 0.211 98 L C 1.862 178.724 176.870 -0.013 0.000 1.071 98 L CA 1.578 56.416 54.840 -0.003 0.000 0.749 98 L CB -0.959 41.121 42.059 0.034 0.000 0.890 98 L HN 0.759 nan 8.230 nan 0.000 0.431 99 L N -1.455 119.770 121.223 0.004 0.000 1.990 99 L HA -0.286 4.054 4.340 0.001 0.000 0.213 99 L C 2.445 179.304 176.870 -0.018 0.000 1.072 99 L CA 2.388 57.223 54.840 -0.008 0.000 0.755 99 L CB -0.632 41.428 42.059 0.002 0.000 0.889 99 L HN 0.411 nan 8.230 nan 0.000 0.432 100 T N -1.586 112.958 114.554 -0.017 0.000 2.915 100 T HA -0.140 4.210 4.350 0.001 0.000 0.269 100 T C 1.642 176.318 174.700 -0.041 0.000 1.071 100 T CA 1.732 63.819 62.100 -0.021 0.000 1.132 100 T CB -0.155 68.703 68.868 -0.016 0.000 0.878 100 T HN 0.511 nan 8.240 nan 0.000 0.479 101 T N 0.864 115.376 114.554 -0.070 0.000 2.942 101 T HA 0.021 4.372 4.350 0.001 0.000 0.265 101 T C 1.955 176.601 174.700 -0.090 0.000 1.062 101 T CA 0.705 62.723 62.100 -0.138 0.000 1.139 101 T CB -0.219 68.493 68.868 -0.261 0.000 0.883 101 T HN 0.173 nan 8.240 nan 0.000 0.468 102 V N 0.818 120.710 119.914 -0.037 0.000 2.427 102 V HA -0.172 3.949 4.120 0.001 0.000 0.248 102 V C 2.696 178.804 176.094 0.024 0.000 1.051 102 V CA 1.287 63.594 62.300 0.011 0.000 1.048 102 V CB -0.582 31.226 31.823 -0.026 0.000 0.666 102 V HN 0.588 nan 8.190 nan 0.000 0.456 103 C N -0.580 118.727 119.300 0.012 0.000 2.435 103 C HA -0.069 4.391 4.460 0.001 0.000 0.279 103 C C 2.618 177.647 174.990 0.066 0.000 1.321 103 C CA 0.966 60.005 59.018 0.035 0.000 1.752 103 C CB -0.978 26.775 27.740 0.022 0.000 1.959 103 C HN 0.642 nan 8.230 nan 0.000 0.500 104 L N 0.840 122.087 121.223 0.039 0.000 2.044 104 L HA -0.101 4.240 4.340 0.001 0.000 0.205 104 L C 2.558 179.506 176.870 0.131 0.000 1.075 104 L CA 2.079 56.943 54.840 0.038 0.000 0.747 104 L CB -0.811 41.235 42.059 -0.022 0.000 0.903 104 L HN 0.218 nan 8.230 nan 0.000 0.435 105 T N -0.555 114.075 114.554 0.126 0.000 2.788 105 T HA -0.080 4.271 4.350 0.001 0.000 0.268 105 T C 1.237 176.060 174.700 0.205 0.000 1.044 105 T CA 1.294 63.504 62.100 0.183 0.000 1.139 105 T CB -0.570 68.418 68.868 0.200 0.000 0.867 105 T HN 0.559 nan 8.240 nan 0.000 0.454 106 G N 0.700 109.586 108.800 0.143 0.000 3.959 106 G HA2 0.327 4.287 3.960 0.001 0.000 0.298 106 G HA3 0.327 4.287 3.960 0.001 0.000 0.298 106 G C 0.795 175.704 174.900 0.015 0.000 1.211 106 G CA -0.424 44.705 45.100 0.048 0.000 1.001 106 G HN 0.612 nan 8.290 nan 0.000 0.561 107 Y N -0.657 119.628 120.300 -0.025 0.000 2.315 107 Y HA -0.172 4.378 4.550 0.001 0.000 0.288 107 Y C 2.170 178.024 175.900 -0.077 0.000 1.154 107 Y CA 1.258 59.330 58.100 -0.047 0.000 1.229 107 Y CB -0.344 38.092 38.460 -0.041 0.000 0.980 107 Y HN 0.363 nan 8.280 nan 0.000 0.540 108 Q N 0.743 120.108 119.800 -0.725 0.000 2.297 108 Q HA -0.025 4.316 4.340 0.001 0.000 0.204 108 Q C 1.079 176.894 176.000 -0.308 0.000 0.962 108 Q CA 1.272 56.745 55.803 -0.551 0.000 0.879 108 Q CB -0.015 28.347 28.738 -0.626 0.000 0.947 108 Q HN 0.605 nan 8.270 nan 0.000 0.462 109 K N -0.133 120.140 120.400 -0.210 0.000 2.455 109 K HA 0.168 4.489 4.320 0.001 0.000 0.206 109 K C -0.647 175.947 176.600 -0.011 0.000 1.027 109 K CA -0.276 55.965 56.287 -0.076 0.000 1.113 109 K CB 0.683 33.180 32.500 -0.006 0.000 0.850 109 K HN -0.032 nan 8.250 nan 0.000 0.503 110 L N 1.278 122.399 121.223 -0.170 0.000 2.305 110 L HA 0.353 4.693 4.340 0.001 0.000 0.281 110 L C -1.039 175.635 176.870 -0.327 0.000 1.085 110 L CA -0.070 54.716 54.840 -0.090 0.000 0.813 110 L CB 0.205 42.245 42.059 -0.032 0.000 1.157 110 L HN -0.052 nan 8.230 nan 0.000 0.436 111 F N 5.725 125.720 119.950 0.075 0.000 2.539 111 F HA 0.496 5.024 4.527 0.001 0.000 0.328 111 F C -0.140 175.684 175.800 0.040 0.000 1.148 111 F CA -0.543 57.514 58.000 0.094 0.000 0.940 111 F CB 1.102 40.205 39.000 0.172 0.000 1.194 111 F HN 0.181 nan 8.300 nan 0.000 0.438 112 I N 3.903 124.517 120.570 0.074 0.000 2.336 112 I HA 0.319 4.490 4.170 0.001 0.000 0.292 112 I C -1.033 174.924 176.117 -0.266 0.000 0.991 112 I CA -0.549 60.747 61.300 -0.007 0.000 1.227 112 I CB 1.174 39.196 38.000 0.036 0.000 1.366 112 I HN 0.414 nan 8.210 nan 0.000 0.466 113 F N 6.986 126.941 119.950 0.008 0.000 2.363 113 F HA 0.394 4.922 4.527 0.002 0.000 0.366 113 F C -2.215 173.531 175.800 -0.090 0.000 1.083 113 F CA -2.386 55.549 58.000 -0.108 0.000 1.176 113 F CB 0.593 39.445 39.000 -0.246 0.000 1.432 113 F HN 0.197 nan 8.300 nan 0.000 0.482 114 P HA -0.024 nan 4.420 nan 0.000 0.266 114 P C -0.540 176.737 177.300 -0.038 0.000 1.195 114 P CA 0.118 63.245 63.100 0.045 0.000 0.768 114 P CB 0.553 32.306 31.700 0.087 0.000 0.838 115 N N 3.350 122.039 118.700 -0.018 0.000 2.542 115 N HA 0.497 5.238 4.740 0.001 0.000 0.288 115 N C -1.314 174.193 175.510 -0.006 0.000 1.115 115 N CA -0.370 52.651 53.050 -0.048 0.000 0.924 115 N CB 0.871 39.325 38.487 -0.055 0.000 1.526 115 N HN 0.417 nan 8.380 nan 0.000 0.515 116 M N 0.918 120.515 119.600 -0.004 0.000 2.956 116 M HA 0.351 4.832 4.480 0.001 0.000 0.272 116 M C -1.679 174.648 176.300 0.043 0.000 1.132 116 M CA -1.000 54.329 55.300 0.048 0.000 0.805 116 M CB 1.196 33.867 32.600 0.118 0.000 1.639 116 M HN 0.200 nan 8.290 nan 0.000 0.520 117 N N 0.881 119.621 118.700 0.068 0.000 2.479 117 N HA 0.083 4.824 4.740 0.001 0.000 0.257 117 N C 0.494 176.063 175.510 0.099 0.000 1.232 117 N CA 0.012 53.100 53.050 0.064 0.000 0.920 117 N CB 1.213 39.740 38.487 0.067 0.000 1.105 117 N HN 0.796 nan 8.380 nan 0.000 0.444 118 I N 3.799 124.417 120.570 0.080 0.000 2.248 118 I HA -0.238 3.932 4.170 0.001 0.000 0.248 118 I C 2.537 178.760 176.117 0.177 0.000 1.107 118 I CA 1.500 62.876 61.300 0.127 0.000 1.373 118 I CB -0.342 37.705 38.000 0.080 0.000 1.055 118 I HN 0.687 nan 8.210 nan 0.000 0.418 119 R N -0.239 120.333 120.500 0.119 0.000 2.092 119 R HA -0.139 4.201 4.340 0.001 0.000 0.231 119 R C 2.196 178.562 176.300 0.109 0.000 1.119 119 R CA 1.666 57.826 56.100 0.099 0.000 0.970 119 R CB -0.218 30.124 30.300 0.069 0.000 0.864 119 R HN 0.357 nan 8.270 nan 0.000 0.440 120 M N -0.811 118.870 119.600 0.135 0.000 2.175 120 M HA -0.179 4.302 4.480 0.001 0.000 0.264 120 M C 2.016 178.419 176.300 0.172 0.000 1.063 120 M CA 1.341 56.722 55.300 0.135 0.000 1.119 120 M CB -0.422 32.262 32.600 0.140 0.000 1.377 120 M HN 0.378 nan 8.290 nan 0.000 0.415 121 W N 1.047 122.354 121.300 0.012 0.000 2.392 121 W HA -0.113 4.548 4.660 0.002 0.000 0.279 121 W C 1.570 178.084 176.519 -0.009 0.000 1.225 121 W CA 1.447 58.795 57.345 0.004 0.000 1.233 121 W CB -0.155 29.308 29.460 0.005 0.000 1.122 121 W HN 0.246 nan 8.180 nan 0.000 0.561 122 G N 0.690 109.484 108.800 -0.010 0.000 2.920 122 G HA2 -0.173 3.788 3.960 0.001 0.000 0.208 122 G HA3 -0.173 3.788 3.960 0.001 0.000 0.208 122 G C 0.548 175.343 174.900 -0.175 0.000 1.159 122 G CA -0.359 44.664 45.100 -0.129 0.000 0.784 122 G HN 0.090 nan 8.290 nan 0.000 0.535 123 N N 1.104 119.716 118.700 -0.147 0.000 2.447 123 N HA 0.060 4.800 4.740 0.001 0.000 0.263 123 N C -1.453 173.885 175.510 -0.288 0.000 1.226 123 N CA -1.122 51.837 53.050 -0.153 0.000 0.906 123 N CB 1.896 40.370 38.487 -0.022 0.000 1.060 123 N HN -0.105 nan 8.380 nan 0.000 0.468 124 P HA -0.098 nan 4.420 nan 0.000 0.215 124 P C 0.827 177.819 177.300 -0.514 0.000 1.153 124 P CA 1.526 64.279 63.100 -0.579 0.000 0.853 124 P CB 0.006 31.199 31.700 -0.846 0.000 0.788 125 F N -1.378 118.525 119.950 -0.078 0.000 2.186 125 F HA -0.086 4.442 4.527 0.001 0.000 0.299 125 F C 2.243 177.993 175.800 -0.083 0.000 1.090 125 F CA 0.328 58.287 58.000 -0.068 0.000 1.307 125 F CB -1.335 37.637 39.000 -0.047 0.000 1.019 125 F HN -0.139 nan 8.300 nan 0.000 0.489 126 L N 0.326 121.564 121.223 0.025 0.000 1.994 126 L HA -0.183 4.158 4.340 0.001 0.000 0.208 126 L C 2.427 179.208 176.870 -0.148 0.000 1.071 126 L CA 1.829 56.641 54.840 -0.046 0.000 0.745 126 L CB -0.979 41.030 42.059 -0.082 0.000 0.892 126 L HN 0.009 nan 8.230 nan 0.000 0.431 127 Q N 0.211 119.855 119.800 -0.261 0.000 2.096 127 Q HA -0.287 4.054 4.340 0.001 0.000 0.204 127 Q C 2.348 178.242 176.000 -0.177 0.000 0.982 127 Q CA 2.056 57.676 55.803 -0.305 0.000 0.850 127 Q CB -0.455 28.070 28.738 -0.355 0.000 0.901 127 Q HN 0.618 nan 8.270 nan 0.000 0.422 128 K N 0.598 120.920 120.400 -0.129 0.000 2.097 128 K HA -0.107 4.214 4.320 0.001 0.000 0.206 128 K C 1.580 178.154 176.600 -0.043 0.000 1.049 128 K CA 1.407 57.651 56.287 -0.072 0.000 0.933 128 K CB -0.009 32.469 32.500 -0.036 0.000 0.717 128 K HN 0.249 nan 8.250 nan 0.000 0.442 129 N N 0.074 118.756 118.700 -0.031 0.000 2.270 129 N HA -0.052 4.688 4.740 0.001 0.000 0.181 129 N C 1.710 177.206 175.510 -0.023 0.000 1.016 129 N CA 0.888 53.929 53.050 -0.015 0.000 0.870 129 N CB 0.028 38.517 38.487 0.003 0.000 0.979 129 N HN 0.139 nan 8.380 nan 0.000 0.431 130 I N 1.130 121.671 120.570 -0.049 0.000 2.315 130 I HA -0.227 3.943 4.170 0.001 0.000 0.248 130 I C 1.410 177.513 176.117 -0.023 0.000 1.117 130 I CA 1.033 62.314 61.300 -0.033 0.000 1.404 130 I CB -0.180 37.774 38.000 -0.076 0.000 1.071 130 I HN 0.120 nan 8.210 nan 0.000 0.419 131 D N 0.699 121.074 120.400 -0.043 0.000 2.097 131 D HA -0.168 4.473 4.640 0.001 0.000 0.197 131 D C 2.022 178.312 176.300 -0.018 0.000 0.984 131 D CA 1.031 55.013 54.000 -0.030 0.000 0.826 131 D CB -0.344 40.431 40.800 -0.043 0.000 0.973 131 D HN 0.143 nan 8.370 nan 0.000 0.460 132 L N 0.747 121.959 121.223 -0.019 0.000 2.042 132 L HA -0.140 4.200 4.340 0.001 0.000 0.210 132 L C 2.189 179.054 176.870 -0.008 0.000 1.076 132 L CA 1.388 56.220 54.840 -0.014 0.000 0.749 132 L CB -0.560 41.490 42.059 -0.015 0.000 0.893 132 L HN 0.024 nan 8.230 nan 0.000 0.432 133 L N -0.963 120.258 121.223 -0.003 0.000 2.017 133 L HA -0.235 4.105 4.340 0.001 0.000 0.208 133 L C 2.593 179.470 176.870 0.010 0.000 1.073 133 L CA 1.507 56.351 54.840 0.007 0.000 0.745 133 L CB -0.550 41.518 42.059 0.016 0.000 0.894 133 L HN 0.224 nan 8.230 nan 0.000 0.432 134 K N 0.222 120.630 120.400 0.012 0.000 2.057 134 K HA -0.136 4.185 4.320 0.001 0.000 0.207 134 K C 1.484 178.088 176.600 0.007 0.000 1.049 134 K CA 1.565 57.862 56.287 0.016 0.000 0.931 134 K CB -0.293 32.221 32.500 0.023 0.000 0.714 134 K HN 0.425 nan 8.250 nan 0.000 0.440 135 N N 0.965 119.666 118.700 0.002 0.000 2.575 135 N HA -0.034 4.706 4.740 0.001 0.000 0.192 135 N C 0.193 175.704 175.510 0.003 0.000 1.200 135 N CA 0.005 53.055 53.050 0.000 0.000 0.897 135 N CB 0.146 38.630 38.487 -0.005 0.000 0.990 135 N HN 0.167 nan 8.380 nan 0.000 0.449 136 N N 0.622 119.327 118.700 0.008 0.000 2.377 136 N HA 0.031 4.771 4.740 0.001 0.000 0.259 136 N C -0.969 174.567 175.510 0.043 0.000 1.332 136 N CA 0.109 53.172 53.050 0.022 0.000 0.877 136 N CB 0.958 39.452 38.487 0.011 0.000 1.299 136 N HN -0.005 nan 8.380 nan 0.000 0.501 137 D N -0.356 120.052 120.400 0.012 0.000 3.068 137 D HA -0.126 4.514 4.640 0.001 0.000 0.218 137 D C -0.676 175.590 176.300 -0.058 0.000 1.145 137 D CA 0.657 54.645 54.000 -0.020 0.000 0.896 137 D CB -0.998 39.797 40.800 -0.010 0.000 1.105 137 D HN 0.038 nan 8.370 nan 0.000 0.423 138 V N 0.448 120.342 119.914 -0.034 0.000 2.370 138 V HA 0.272 4.392 4.120 0.001 0.000 0.279 138 V C 0.547 176.598 176.094 -0.073 0.000 1.029 138 V CA -0.648 61.612 62.300 -0.066 0.000 0.870 138 V CB 1.684 33.507 31.823 -0.001 0.000 0.984 138 V HN -0.048 nan 8.190 nan 0.000 0.451 139 K N 4.073 124.361 120.400 -0.187 0.000 2.378 139 K HA 0.376 4.696 4.320 0.001 0.000 0.288 139 K C -0.633 176.117 176.600 0.250 0.000 1.057 139 K CA 0.130 56.392 56.287 -0.041 0.000 0.971 139 K CB 0.824 33.053 32.500 -0.452 0.000 0.975 139 K HN 0.455 nan 8.250 nan 0.000 0.475 140 V N 4.884 124.990 119.914 0.319 0.000 2.350 140 V HA 0.164 4.284 4.120 0.001 0.000 0.285 140 V C -0.782 175.278 176.094 -0.058 0.000 1.014 140 V CA -1.102 61.276 62.300 0.131 0.000 0.831 140 V CB 0.432 32.309 31.823 0.089 0.000 1.000 140 V HN 0.614 nan 8.190 nan 0.000 0.433 141 Y N 3.658 123.499 120.300 -0.764 0.000 2.411 141 Y HA 0.286 4.836 4.550 0.001 0.000 0.333 141 Y C 0.911 176.536 175.900 -0.458 0.000 1.186 141 Y CA 0.172 57.562 58.100 -1.185 0.000 1.381 141 Y CB 1.079 38.598 38.460 -1.567 0.000 1.273 141 Y HN 0.614 nan 8.280 nan 0.000 0.546 142 S N 8.762 124.044 115.700 -0.696 0.000 2.448 142 S HA 0.247 4.717 4.470 0.001 0.000 0.279 142 S C -2.485 171.941 174.600 -0.289 0.000 1.195 142 S CA -1.146 56.846 58.200 -0.347 0.000 1.051 142 S CB 0.368 63.395 63.200 -0.288 0.000 0.948 142 S HN 0.530 nan 8.310 nan 0.000 0.493 143 P HA -0.023 nan 4.420 nan 0.000 0.263 143 P C -0.882 176.340 177.300 -0.130 0.000 1.168 143 P CA 0.073 63.033 63.100 -0.234 0.000 0.759 143 P CB 0.268 31.502 31.700 -0.776 0.000 0.782 144 D N 3.808 124.207 120.400 -0.003 0.000 2.402 144 D HA 0.144 4.785 4.640 0.001 0.000 0.235 144 D C 0.184 176.447 176.300 -0.063 0.000 1.226 144 D CA 0.427 54.427 54.000 0.001 0.000 0.918 144 D CB -0.220 40.618 40.800 0.063 0.000 1.043 144 D HN 0.248 nan 8.370 nan 0.000 0.506 145 M N 2.418 121.971 119.600 -0.079 0.000 2.151 145 M HA 0.229 4.709 4.480 0.001 0.000 0.349 145 M C -0.548 175.731 176.300 -0.035 0.000 1.284 145 M CA -0.275 54.980 55.300 -0.073 0.000 1.173 145 M CB 0.063 32.617 32.600 -0.076 0.000 1.469 145 M HN -0.011 nan 8.290 nan 0.000 0.439 146 N N 2.560 121.243 118.700 -0.028 0.000 2.480 146 N HA 0.370 5.111 4.740 0.001 0.000 0.289 146 N C -1.154 174.349 175.510 -0.012 0.000 1.073 146 N CA -0.878 52.163 53.050 -0.015 0.000 0.885 146 N CB 1.851 40.331 38.487 -0.012 0.000 1.421 146 N HN 0.364 nan 8.380 nan 0.000 0.503 159 N N 2.636 121.334 118.700 -0.003 0.000 3.464 159 N HA 0.707 5.448 4.740 0.001 0.000 0.335 159 N C -1.523 173.963 175.510 -0.040 0.000 1.489 159 N CA -0.373 52.671 53.050 -0.011 0.000 0.652 159 N CB 1.265 39.746 38.487 -0.010 0.000 2.334 159 N HN 0.480 nan 8.380 nan 0.000 0.560 160 I N 0.840 121.378 120.570 -0.053 0.000 2.785 160 I HA 0.158 4.328 4.170 0.001 0.000 0.277 160 I C -1.368 174.706 176.117 -0.072 0.000 1.591 160 I CA -0.169 61.071 61.300 -0.099 0.000 1.150 160 I CB 0.381 38.285 38.000 -0.159 0.000 1.550 160 I HN 0.685 nan 8.210 nan 0.000 0.414 161 T N 4.431 118.949 114.554 -0.060 0.000 2.923 161 T HA 0.592 4.943 4.350 0.001 0.000 0.281 161 T C 0.181 174.859 174.700 -0.037 0.000 0.995 161 T CA -0.977 61.101 62.100 -0.036 0.000 0.985 161 T CB 1.670 70.526 68.868 -0.021 0.000 1.114 161 T HN 0.435 nan 8.240 nan 0.000 0.548 162 M N 1.751 121.341 119.600 -0.018 0.000 2.211 162 M HA 0.310 4.790 4.480 0.001 0.000 0.356 162 M C -2.243 174.050 176.300 -0.013 0.000 1.216 162 M CA -1.995 53.297 55.300 -0.013 0.000 1.134 162 M CB 0.363 32.990 32.600 0.045 0.000 1.564 162 M HN 0.512 nan 8.290 nan 0.000 0.463 163 P HA -0.025 nan 4.420 nan 0.000 0.264 163 P C -0.235 177.030 177.300 -0.059 0.000 1.183 163 P CA 0.078 63.089 63.100 -0.147 0.000 0.763 163 P CB 0.282 31.712 31.700 -0.450 0.000 0.807 164 N N 3.529 122.201 118.700 -0.047 0.000 2.492 164 N HA -0.034 4.707 4.740 0.001 0.000 0.262 164 N C 1.168 176.628 175.510 -0.083 0.000 1.202 164 N CA -0.135 52.880 53.050 -0.059 0.000 0.926 164 N CB 0.426 38.900 38.487 -0.023 0.000 1.078 164 N HN 0.304 nan 8.380 nan 0.000 0.454 165 I N 2.904 123.385 120.570 -0.147 0.000 2.399 165 I HA -0.233 3.938 4.170 0.001 0.000 0.254 165 I C 1.934 177.985 176.117 -0.109 0.000 1.146 165 I CA 1.504 62.712 61.300 -0.154 0.000 1.412 165 I CB -0.504 37.361 38.000 -0.225 0.000 1.076 165 I HN 0.760 nan 8.210 nan 0.000 0.432 166 E N 0.357 120.514 120.200 -0.071 0.000 2.051 166 E HA -0.189 4.161 4.350 0.001 0.000 0.189 166 E C 1.805 178.412 176.600 0.012 0.000 0.979 166 E CA 0.700 57.077 56.400 -0.039 0.000 0.803 166 E CB -0.083 29.610 29.700 -0.012 0.000 0.761 166 E HN 0.488 nan 8.360 nan 0.000 0.451 167 N N 0.890 119.618 118.700 0.048 0.000 2.205 167 N HA -0.155 4.585 4.740 0.001 0.000 0.186 167 N C 2.138 177.772 175.510 0.206 0.000 1.015 167 N CA 1.716 54.862 53.050 0.161 0.000 0.862 167 N CB -0.009 38.596 38.487 0.196 0.000 0.986 167 N HN 0.269 nan 8.380 nan 0.000 0.429 168 V N -1.215 118.724 119.914 0.042 0.000 2.453 168 V HA -0.094 4.027 4.120 0.001 0.000 0.247 168 V C 2.253 178.416 176.094 0.116 0.000 1.048 168 V CA 1.030 63.359 62.300 0.049 0.000 1.049 168 V CB -0.672 30.933 31.823 -0.363 0.000 0.672 168 V HN -0.037 nan 8.190 nan 0.000 0.457 169 L N 1.769 122.990 121.223 -0.003 0.000 2.017 169 L HA -0.083 4.258 4.340 0.001 0.000 0.208 169 L C 2.492 179.355 176.870 -0.012 0.000 1.073 169 L CA 2.306 57.102 54.840 -0.073 0.000 0.745 169 L CB -1.586 40.372 42.059 -0.168 0.000 0.894 169 L HN 0.437 nan 8.230 nan 0.000 0.432 170 N N -1.164 117.583 118.700 0.078 0.000 2.043 170 N HA -0.268 4.473 4.740 0.001 0.000 0.193 170 N C 1.847 177.477 175.510 0.199 0.000 1.037 170 N CA 1.226 54.349 53.050 0.123 0.000 0.851 170 N CB -0.342 38.242 38.487 0.162 0.000 1.027 170 N HN 0.161 nan 8.380 nan 0.000 0.422 171 F N 1.534 121.595 119.950 0.185 0.000 2.269 171 F HA -0.108 4.419 4.527 0.001 0.000 0.301 171 F C 1.767 177.702 175.800 0.224 0.000 1.082 171 F CA 0.812 58.964 58.000 0.254 0.000 1.360 171 F CB 0.019 39.281 39.000 0.436 0.000 1.041 171 F HN -0.184 nan 8.300 nan 0.000 0.512 172 V N -0.698 119.215 119.914 -0.000 0.000 2.436 172 V HA -0.143 3.977 4.120 0.001 0.000 0.240 172 V C 2.180 178.168 176.094 -0.177 0.000 1.040 172 V CA 0.825 62.885 62.300 -0.400 0.000 1.052 172 V CB -0.428 31.017 31.823 -0.630 0.000 0.707 172 V HN 0.133 nan 8.190 nan 0.000 0.469 173 L N 0.119 121.243 121.223 -0.164 0.000 2.162 173 L HA 0.118 4.459 4.340 0.001 0.000 0.205 173 L C 1.277 178.139 176.870 -0.014 0.000 1.086 173 L CA 1.265 56.028 54.840 -0.128 0.000 0.778 173 L CB -1.331 40.518 42.059 -0.350 0.000 0.928 173 L HN 0.432 nan 8.230 nan 0.000 0.446 174 N N 0.000 118.700 118.700 -0.000 0.000 1.763 174 N HA 0.000 4.741 4.740 0.001 0.000 0.220 174 N CA 0.000 53.071 53.050 0.034 0.000 0.885 174 N CB 0.000 38.517 38.487 0.050 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667