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 1jwn_1_B DATA FIRST_RESID 2 DATA SEQUENCE SVYDAAAQLT ADVKKDLRDS WKVIGSDKKG NGVALMTTLF ADNQETIGYF DATA SEQUENCE KRLGNVSQGM ANDKLRGHSI TLMYALQNFI DQLDNPDDLV CVVEKFAVNH DATA SEQUENCE ITRKISAAEF GKFNGPIKKV LASKNFGDKY ANAWAKLVAV VQAAL 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 0.000 174.605 174.600 0.008 0.000 1.055 2 S CA 0.000 58.216 58.200 0.026 0.000 1.107 2 S CB 0.000 63.237 63.200 0.061 0.000 0.593 3 V N 5.180 125.079 119.914 -0.025 0.000 2.490 3 V HA -0.114 4.005 4.120 -0.000 0.000 0.250 3 V C 1.866 177.888 176.094 -0.119 0.000 1.061 3 V CA 2.019 64.254 62.300 -0.108 0.000 1.064 3 V CB -0.996 30.719 31.823 -0.179 0.000 0.670 3 V HN 0.909 nan 8.190 nan 0.000 0.461 4 Y N 0.909 121.175 120.300 -0.058 0.000 2.145 4 Y HA -0.199 4.350 4.550 -0.001 0.000 0.286 4 Y C 2.555 178.424 175.900 -0.053 0.000 1.145 4 Y CA 1.802 59.870 58.100 -0.054 0.000 1.148 4 Y CB -0.451 37.984 38.460 -0.042 0.000 0.981 4 Y HN 0.317 nan 8.280 nan 0.000 0.507 5 D N -0.464 120.010 120.400 0.124 0.000 2.123 5 D HA -0.205 4.434 4.640 -0.000 0.000 0.196 5 D C 2.251 178.557 176.300 0.010 0.000 0.992 5 D CA 1.447 55.478 54.000 0.052 0.000 0.833 5 D CB -0.566 40.252 40.800 0.030 0.000 0.954 5 D HN 0.368 nan 8.370 nan 0.000 0.455 6 A N 1.273 124.083 122.820 -0.017 0.000 1.902 6 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 6 A C 2.342 179.887 177.584 -0.065 0.000 1.181 6 A CA 2.150 54.158 52.037 -0.048 0.000 0.623 6 A CB -0.714 18.241 19.000 -0.075 0.000 0.818 6 A HN 0.240 nan 8.150 nan 0.000 0.443 7 A N -0.291 122.482 122.820 -0.078 0.000 2.076 7 A HA 0.171 4.491 4.320 -0.000 0.000 0.220 7 A C 2.329 179.880 177.584 -0.054 0.000 1.160 7 A CA 1.802 53.782 52.037 -0.094 0.000 0.653 7 A CB -0.775 18.155 19.000 -0.116 0.000 0.801 7 A HN 1.053 nan 8.150 nan 0.000 0.455 8 A N -0.968 121.840 122.820 -0.021 0.000 2.015 8 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 8 A C 1.985 179.550 177.584 -0.031 0.000 1.163 8 A CA 1.356 53.384 52.037 -0.014 0.000 0.646 8 A CB -0.347 18.653 19.000 0.000 0.000 0.806 8 A HN 0.506 nan 8.150 nan 0.000 0.448 9 Q N -0.294 119.481 119.800 -0.041 0.000 2.291 9 Q HA -0.040 4.299 4.340 -0.000 0.000 0.206 9 Q C 0.164 176.128 176.000 -0.060 0.000 0.976 9 Q CA 0.490 56.266 55.803 -0.045 0.000 0.875 9 Q CB -0.356 28.355 28.738 -0.045 0.000 0.927 9 Q HN 0.429 nan 8.270 nan 0.000 0.450 10 L N 3.382 124.560 121.223 -0.075 0.000 2.382 10 L HA 0.070 4.410 4.340 -0.000 0.000 0.259 10 L C 0.816 177.643 176.870 -0.073 0.000 1.291 10 L CA 0.438 55.222 54.840 -0.093 0.000 1.176 10 L CB -1.698 40.290 42.059 -0.118 0.000 1.373 10 L HN 0.105 nan 8.230 nan 0.000 0.426 11 T N -2.247 112.269 114.554 -0.063 0.000 2.754 11 T HA 0.389 4.739 4.350 -0.000 0.000 0.286 11 T C 1.611 176.280 174.700 -0.052 0.000 0.997 11 T CA -0.016 62.054 62.100 -0.049 0.000 0.982 11 T CB 1.381 70.224 68.868 -0.042 0.000 1.027 11 T HN 0.383 nan 8.240 nan 0.000 0.529 12 A N 1.279 124.075 122.820 -0.040 0.000 1.892 12 A HA -0.176 4.143 4.320 -0.000 0.000 0.218 12 A C 2.143 179.704 177.584 -0.039 0.000 1.188 12 A CA 2.023 54.039 52.037 -0.035 0.000 0.631 12 A CB -1.173 17.813 19.000 -0.023 0.000 0.822 12 A HN 1.017 nan 8.150 nan 0.000 0.447 13 D N -0.182 120.193 120.400 -0.042 0.000 2.144 13 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 13 D C 1.860 178.117 176.300 -0.071 0.000 0.978 13 D CA 1.579 55.550 54.000 -0.048 0.000 0.833 13 D CB -0.788 39.983 40.800 -0.048 0.000 0.961 13 D HN 0.267 nan 8.370 nan 0.000 0.470 14 V N 1.130 120.995 119.914 -0.082 0.000 2.358 14 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 14 V C 2.640 178.655 176.094 -0.130 0.000 1.047 14 V CA 1.644 63.877 62.300 -0.111 0.000 1.035 14 V CB -0.485 31.272 31.823 -0.110 0.000 0.658 14 V HN 0.162 nan 8.190 nan 0.000 0.452 15 K N 0.079 120.413 120.400 -0.110 0.000 2.097 15 K HA -0.234 4.086 4.320 -0.000 0.000 0.206 15 K C 2.250 178.803 176.600 -0.078 0.000 1.049 15 K CA 1.450 57.667 56.287 -0.116 0.000 0.933 15 K CB -0.195 32.252 32.500 -0.088 0.000 0.717 15 K HN 0.193 nan 8.250 nan 0.000 0.442 16 K N 1.680 122.055 120.400 -0.042 0.000 2.057 16 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 16 K C 1.451 178.079 176.600 0.047 0.000 1.049 16 K CA 1.718 58.008 56.287 0.006 0.000 0.931 16 K CB -0.215 32.293 32.500 0.013 0.000 0.714 16 K HN 0.021 nan 8.250 nan 0.000 0.440 17 D N 0.110 120.516 120.400 0.011 0.000 2.178 17 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 17 D C 1.859 178.252 176.300 0.155 0.000 0.980 17 D CA 0.857 54.912 54.000 0.091 0.000 0.842 17 D CB 0.018 40.717 40.800 -0.169 0.000 0.948 17 D HN 0.210 nan 8.370 nan 0.000 0.472 18 L N 0.275 121.456 121.223 -0.069 0.000 2.044 18 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 18 L C 2.610 179.477 176.870 -0.006 0.000 1.075 18 L CA 1.005 55.697 54.840 -0.248 0.000 0.747 18 L CB -0.158 41.594 42.059 -0.512 0.000 0.903 18 L HN -0.075 nan 8.230 nan 0.000 0.435 19 R N -0.109 120.405 120.500 0.023 0.000 2.073 19 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 19 R C 1.953 178.355 176.300 0.171 0.000 1.134 19 R CA 1.558 57.727 56.100 0.115 0.000 0.952 19 R CB -0.471 29.872 30.300 0.071 0.000 0.850 19 R HN 0.342 nan 8.270 nan 0.000 0.433 20 D N 0.444 120.938 120.400 0.157 0.000 2.104 20 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 20 D C 2.103 178.427 176.300 0.039 0.000 0.994 20 D CA 2.034 56.133 54.000 0.166 0.000 0.830 20 D CB -0.298 40.667 40.800 0.276 0.000 0.959 20 D HN 0.240 nan 8.370 nan 0.000 0.452 21 S N -0.348 115.283 115.700 -0.115 0.000 2.383 21 S HA -0.148 4.321 4.470 -0.000 0.000 0.227 21 S C 2.035 176.517 174.600 -0.197 0.000 1.026 21 S CA 0.431 58.204 58.200 -0.712 0.000 0.981 21 S CB -0.936 61.915 63.200 -0.582 0.000 0.818 21 S HN 0.511 nan 8.310 nan 0.000 0.472 22 W N 2.774 124.078 121.300 0.006 0.000 2.425 22 W HA 0.009 4.668 4.660 -0.000 0.000 0.277 22 W C 1.496 178.016 176.519 0.001 0.000 1.231 22 W CA 1.005 58.400 57.345 0.083 0.000 1.248 22 W CB -0.098 29.469 29.460 0.177 0.000 1.117 22 W HN 0.353 nan 8.180 nan 0.000 0.568 23 K N -0.056 120.336 120.400 -0.012 0.000 2.209 23 K HA -0.156 4.163 4.320 -0.000 0.000 0.204 23 K C 1.713 178.213 176.600 -0.167 0.000 1.048 23 K CA 1.358 57.596 56.287 -0.081 0.000 0.940 23 K CB -0.130 32.389 32.500 0.031 0.000 0.729 23 K HN 0.091 nan 8.250 nan 0.000 0.451 24 V N 1.583 121.402 119.914 -0.158 0.000 2.391 24 V HA -0.127 3.993 4.120 -0.000 0.000 0.237 24 V C 2.137 178.080 176.094 -0.252 0.000 1.046 24 V CA 1.165 63.396 62.300 -0.115 0.000 1.053 24 V CB -0.317 31.574 31.823 0.113 0.000 0.704 24 V HN 0.288 nan 8.190 nan 0.000 0.475 25 I N 0.092 120.467 120.570 -0.324 0.000 2.454 25 I HA -0.007 4.162 4.170 -0.000 0.000 0.254 25 I C 2.013 177.718 176.117 -0.686 0.000 1.156 25 I CA 1.959 63.023 61.300 -0.393 0.000 1.433 25 I CB -0.886 36.912 38.000 -0.336 0.000 1.082 25 I HN 0.281 nan 8.210 nan 0.000 0.432 26 G N 0.974 109.052 108.800 -1.203 0.000 2.920 26 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.208 26 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.208 26 G C 1.524 175.922 174.900 -0.838 0.000 1.159 26 G CA 0.552 44.597 45.100 -1.758 0.000 0.784 26 G HN 0.587 nan 8.290 nan 0.000 0.535 27 S N -0.974 114.406 115.700 -0.533 0.000 2.528 27 S HA 0.081 4.551 4.470 -0.000 0.000 0.219 27 S C 0.551 175.020 174.600 -0.218 0.000 0.985 27 S CA 0.396 58.417 58.200 -0.299 0.000 0.914 27 S CB 0.391 63.468 63.200 -0.206 0.000 0.776 27 S HN 0.158 nan 8.310 nan 0.000 0.526 28 D N 0.720 120.973 120.400 -0.244 0.000 2.513 28 D HA 0.356 4.996 4.640 -0.000 0.000 0.295 28 D C 0.730 176.922 176.300 -0.180 0.000 1.202 28 D CA -0.385 53.516 54.000 -0.165 0.000 0.849 28 D CB 0.506 41.228 40.800 -0.130 0.000 1.116 28 D HN 0.038 nan 8.370 nan 0.000 0.502 29 K N 0.698 120.984 120.400 -0.190 0.000 2.063 29 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 29 K C 1.766 178.312 176.600 -0.090 0.000 1.048 29 K CA 0.996 57.177 56.287 -0.176 0.000 0.928 29 K CB 0.224 32.592 32.500 -0.219 0.000 0.713 29 K HN 0.196 nan 8.250 nan 0.000 0.442 30 K N 0.596 120.966 120.400 -0.050 0.000 1.978 30 K HA -0.157 4.163 4.320 -0.000 0.000 0.214 30 K C 2.257 178.838 176.600 -0.032 0.000 1.049 30 K CA 1.868 58.145 56.287 -0.017 0.000 0.939 30 K CB -0.473 32.027 32.500 -0.001 0.000 0.721 30 K HN 0.210 nan 8.250 nan 0.000 0.441 31 G N 0.823 109.595 108.800 -0.048 0.000 2.446 31 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 31 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 31 G C 1.331 176.189 174.900 -0.070 0.000 1.168 31 G CA 0.990 46.059 45.100 -0.053 0.000 0.771 31 G HN 0.333 nan 8.290 nan 0.000 0.551 32 N N 1.064 119.705 118.700 -0.098 0.000 2.331 32 N HA -0.046 4.694 4.740 -0.000 0.000 0.180 32 N C 2.324 177.778 175.510 -0.094 0.000 1.019 32 N CA 1.078 54.058 53.050 -0.116 0.000 0.881 32 N CB -0.547 37.839 38.487 -0.168 0.000 0.972 32 N HN 0.322 nan 8.380 nan 0.000 0.435 33 G N 0.930 109.689 108.800 -0.068 0.000 2.421 33 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 33 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 33 G C 1.669 176.556 174.900 -0.021 0.000 1.171 33 G CA 0.614 45.697 45.100 -0.027 0.000 0.775 33 G HN 0.173 nan 8.290 nan 0.000 0.543 34 V N 1.548 121.450 119.914 -0.020 0.000 2.427 34 V HA -0.096 4.024 4.120 -0.000 0.000 0.248 34 V C 3.295 179.354 176.094 -0.058 0.000 1.051 34 V CA 1.863 64.154 62.300 -0.016 0.000 1.048 34 V CB -0.698 31.125 31.823 0.001 0.000 0.666 34 V HN 0.476 nan 8.190 nan 0.000 0.456 35 A N -0.196 122.579 122.820 -0.074 0.000 1.902 35 A HA -0.147 4.172 4.320 -0.000 0.000 0.217 35 A C 2.223 179.714 177.584 -0.156 0.000 1.181 35 A CA 1.691 53.668 52.037 -0.100 0.000 0.623 35 A CB -0.478 18.462 19.000 -0.099 0.000 0.818 35 A HN 0.489 nan 8.150 nan 0.000 0.443 36 L N -1.117 120.004 121.223 -0.170 0.000 1.994 36 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 36 L C 2.903 179.571 176.870 -0.336 0.000 1.071 36 L CA 1.400 56.078 54.840 -0.270 0.000 0.745 36 L CB -0.507 41.451 42.059 -0.169 0.000 0.892 36 L HN 0.335 nan 8.230 nan 0.000 0.431 37 M N -0.352 119.096 119.600 -0.254 0.000 2.117 37 M HA -0.161 4.319 4.480 -0.000 0.000 0.262 37 M C 2.594 178.518 176.300 -0.626 0.000 1.065 37 M CA 2.425 57.438 55.300 -0.480 0.000 1.114 37 M CB -1.634 30.776 32.600 -0.316 0.000 1.361 37 M HN 0.479 nan 8.290 nan 0.000 0.408 38 T N -2.564 111.831 114.554 -0.264 0.000 2.788 38 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 38 T C 1.794 176.422 174.700 -0.120 0.000 1.044 38 T CA 2.019 64.063 62.100 -0.093 0.000 1.139 38 T CB -0.956 67.897 68.868 -0.025 0.000 0.867 38 T HN 0.295 nan 8.240 nan 0.000 0.454 39 T N 2.276 116.716 114.554 -0.191 0.000 2.777 39 T HA 0.044 4.394 4.350 -0.000 0.000 0.266 39 T C 1.801 176.384 174.700 -0.196 0.000 1.040 39 T CA 1.188 63.185 62.100 -0.173 0.000 1.141 39 T CB -0.555 68.187 68.868 -0.211 0.000 0.868 39 T HN 0.249 nan 8.240 nan 0.000 0.444 40 L N 0.698 121.718 121.223 -0.338 0.000 2.012 40 L HA -0.040 4.300 4.340 -0.000 0.000 0.210 40 L C 1.887 178.692 176.870 -0.108 0.000 1.073 40 L CA 1.864 56.520 54.840 -0.308 0.000 0.748 40 L CB -0.845 40.936 42.059 -0.463 0.000 0.891 40 L HN 0.136 nan 8.230 nan 0.000 0.431 41 F N -0.056 119.855 119.950 -0.066 0.000 2.234 41 F HA -0.018 4.508 4.527 -0.001 0.000 0.299 41 F C 2.521 178.309 175.800 -0.021 0.000 1.087 41 F CA 0.698 58.678 58.000 -0.034 0.000 1.340 41 F CB -1.671 37.295 39.000 -0.057 0.000 1.031 41 F HN 0.212 nan 8.300 nan 0.000 0.500 42 A N -0.060 122.840 122.820 0.132 0.000 1.897 42 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 42 A C 1.849 179.460 177.584 0.046 0.000 1.181 42 A CA 1.900 53.978 52.037 0.068 0.000 0.620 42 A CB -0.600 18.413 19.000 0.022 0.000 0.821 42 A HN 0.246 nan 8.150 nan 0.000 0.443 43 D N -0.568 119.846 120.400 0.023 0.000 2.327 43 D HA 0.034 4.674 4.640 -0.000 0.000 0.205 43 D C -0.306 176.021 176.300 0.045 0.000 0.989 43 D CA 0.627 54.637 54.000 0.017 0.000 0.873 43 D CB -0.182 40.607 40.800 -0.018 0.000 0.955 43 D HN 0.456 nan 8.370 nan 0.000 0.515 44 N N 0.582 119.328 118.700 0.078 0.000 2.844 44 N HA 0.142 4.881 4.740 -0.000 0.000 0.268 44 N C 0.454 176.067 175.510 0.172 0.000 1.574 44 N CA -0.102 53.018 53.050 0.116 0.000 0.838 44 N CB 1.315 39.876 38.487 0.124 0.000 1.177 44 N HN -0.217 nan 8.380 nan 0.000 0.495 45 Q N 0.766 120.645 119.800 0.131 0.000 2.197 45 Q HA -0.237 4.103 4.340 -0.000 0.000 0.207 45 Q C 1.814 177.892 176.000 0.130 0.000 0.984 45 Q CA 1.270 57.147 55.803 0.122 0.000 0.869 45 Q CB 0.012 28.792 28.738 0.070 0.000 0.906 45 Q HN 0.598 nan 8.270 nan 0.000 0.426 46 E N 0.244 120.523 120.200 0.132 0.000 2.401 46 E HA -0.165 4.185 4.350 -0.000 0.000 0.199 46 E C 1.245 177.968 176.600 0.205 0.000 1.023 46 E CA 1.639 58.115 56.400 0.128 0.000 0.859 46 E CB -0.342 29.427 29.700 0.114 0.000 0.780 46 E HN 0.511 nan 8.360 nan 0.000 0.523 47 T N -1.615 113.130 114.554 0.319 0.000 3.067 47 T HA 0.166 4.515 4.350 -0.000 0.000 0.257 47 T C 2.107 177.162 174.700 0.591 0.000 1.105 47 T CA 0.110 62.538 62.100 0.547 0.000 1.104 47 T CB -0.417 68.799 68.868 0.580 0.000 0.925 47 T HN 0.118 nan 8.240 nan 0.000 0.498 48 I N 1.984 122.739 120.570 0.309 0.000 2.248 48 I HA -0.095 4.074 4.170 -0.000 0.000 0.248 48 I C 2.929 179.108 176.117 0.104 0.000 1.107 48 I CA 1.427 62.754 61.300 0.044 0.000 1.373 48 I CB -0.781 37.130 38.000 -0.148 0.000 1.055 48 I HN 0.452 nan 8.210 nan 0.000 0.418 49 G N -0.167 108.669 108.800 0.059 0.000 2.432 49 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.219 49 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.219 49 G C 1.420 176.285 174.900 -0.057 0.000 1.135 49 G CA 0.507 45.580 45.100 -0.045 0.000 0.767 49 G HN 0.303 nan 8.290 nan 0.000 0.550 50 Y N -0.300 120.007 120.300 0.012 0.000 2.333 50 Y HA 0.075 4.625 4.550 -0.001 0.000 0.290 50 Y C 1.282 176.918 175.900 -0.441 0.000 1.144 50 Y CA 0.599 58.560 58.100 -0.232 0.000 1.228 50 Y CB -0.117 38.129 38.460 -0.358 0.000 0.985 50 Y HN 0.215 nan 8.280 nan 0.000 0.542 51 F N -0.940 119.094 119.950 0.139 0.000 2.837 51 F HA 0.254 4.782 4.527 0.000 0.000 0.298 51 F C 1.470 177.249 175.800 -0.035 0.000 1.161 51 F CA -0.485 57.541 58.000 0.042 0.000 1.353 51 F CB -0.108 38.934 39.000 0.071 0.000 0.951 51 F HN -0.231 nan 8.300 nan 0.000 0.508 52 K N 0.627 121.064 120.400 0.061 0.000 2.152 52 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 52 K C 2.382 178.995 176.600 0.022 0.000 1.048 52 K CA 1.062 57.358 56.287 0.016 0.000 0.933 52 K CB -0.017 32.474 32.500 -0.016 0.000 0.721 52 K HN 0.260 nan 8.250 nan 0.000 0.447 53 R N 0.842 121.361 120.500 0.032 0.000 2.127 53 R HA -0.114 4.225 4.340 -0.000 0.000 0.238 53 R C 1.887 178.216 176.300 0.049 0.000 1.134 53 R CA 1.141 57.261 56.100 0.034 0.000 0.975 53 R CB -0.144 30.176 30.300 0.033 0.000 0.865 53 R HN 0.197 nan 8.270 nan 0.000 0.447 54 L N -0.243 121.025 121.223 0.075 0.000 2.362 54 L HA 0.042 4.382 4.340 -0.000 0.000 0.219 54 L C 1.521 178.413 176.870 0.037 0.000 1.134 54 L CA 0.729 55.612 54.840 0.071 0.000 0.807 54 L CB -0.676 41.441 42.059 0.096 0.000 0.927 54 L HN 0.604 nan 8.230 nan 0.000 0.447 55 G N 0.502 109.312 108.800 0.017 0.000 2.496 55 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.243 55 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.243 55 G C -0.053 174.829 174.900 -0.031 0.000 1.176 55 G CA -0.028 45.070 45.100 -0.004 0.000 0.940 55 G HN 0.256 nan 8.290 nan 0.000 0.573 56 N N 1.716 120.401 118.700 -0.026 0.000 2.466 56 N HA 0.269 5.008 4.740 -0.000 0.000 0.263 56 N C 1.821 177.305 175.510 -0.045 0.000 1.178 56 N CA 0.667 53.692 53.050 -0.042 0.000 0.983 56 N CB 0.612 39.084 38.487 -0.024 0.000 1.331 56 N HN 1.322 nan 8.380 nan 0.000 0.500 57 V N 1.184 121.039 119.914 -0.099 0.000 3.383 57 V HA -0.089 4.031 4.120 -0.000 0.000 0.272 57 V C 1.697 177.780 176.094 -0.018 0.000 1.181 57 V CA 1.468 63.719 62.300 -0.082 0.000 1.171 57 V CB -1.147 30.488 31.823 -0.314 0.000 0.800 57 V HN 0.591 nan 8.190 nan 0.000 0.515 58 S N -0.956 114.725 115.700 -0.031 0.000 2.562 58 S HA -0.001 4.469 4.470 -0.000 0.000 0.221 58 S C 1.690 176.296 174.600 0.011 0.000 0.975 58 S CA 0.192 58.392 58.200 -0.001 0.000 0.918 58 S CB -0.262 62.929 63.200 -0.014 0.000 0.772 58 S HN 0.571 nan 8.310 nan 0.000 0.531 59 Q N 1.354 121.160 119.800 0.010 0.000 2.488 59 Q HA 0.203 4.543 4.340 -0.000 0.000 0.211 59 Q C 1.685 177.699 176.000 0.024 0.000 0.967 59 Q CA 0.655 56.467 55.803 0.014 0.000 0.926 59 Q CB -0.873 27.873 28.738 0.012 0.000 0.992 59 Q HN 0.704 nan 8.270 nan 0.000 0.506 60 G N 1.554 110.376 108.800 0.037 0.000 2.614 60 G HA2 -0.453 3.506 3.960 -0.000 0.000 0.303 60 G HA3 -0.453 3.506 3.960 -0.000 0.000 0.303 60 G C 0.871 175.794 174.900 0.039 0.000 1.270 60 G CA 0.763 45.888 45.100 0.042 0.000 0.988 60 G HN 0.378 nan 8.290 nan 0.000 0.551 61 M N 1.008 120.625 119.600 0.028 0.000 2.195 61 M HA 0.051 4.530 4.480 -0.000 0.000 0.260 61 M C 2.728 179.044 176.300 0.028 0.000 1.066 61 M CA 2.873 58.189 55.300 0.026 0.000 1.089 61 M CB -0.741 31.868 32.600 0.015 0.000 1.377 61 M HN 1.254 nan 8.290 nan 0.000 0.411 62 A N -0.458 122.377 122.820 0.024 0.000 2.121 62 A HA -0.065 4.254 4.320 -0.000 0.000 0.218 62 A C 1.207 178.807 177.584 0.026 0.000 1.154 62 A CA 0.800 52.849 52.037 0.021 0.000 0.679 62 A CB -0.890 18.119 19.000 0.016 0.000 0.795 62 A HN 0.577 nan 8.150 nan 0.000 0.458 63 N N 0.921 119.641 118.700 0.034 0.000 2.439 63 N HA 0.042 4.782 4.740 -0.000 0.000 0.243 63 N C -0.361 175.179 175.510 0.051 0.000 1.088 63 N CA -0.160 52.914 53.050 0.039 0.000 0.940 63 N CB 0.456 38.970 38.487 0.044 0.000 1.180 63 N HN 0.167 nan 8.380 nan 0.000 0.505 64 D N 3.193 123.620 120.400 0.045 0.000 2.133 64 D HA -0.186 4.454 4.640 -0.000 0.000 0.195 64 D C 1.224 177.566 176.300 0.071 0.000 0.997 64 D CA 1.433 55.465 54.000 0.052 0.000 0.840 64 D CB 0.412 41.238 40.800 0.042 0.000 0.947 64 D HN 0.596 nan 8.370 nan 0.000 0.452 65 K N -0.031 120.412 120.400 0.072 0.000 2.057 65 K HA -0.132 4.187 4.320 -0.000 0.000 0.207 65 K C 2.065 178.744 176.600 0.132 0.000 1.049 65 K CA 0.434 56.777 56.287 0.094 0.000 0.931 65 K CB -0.173 32.374 32.500 0.079 0.000 0.714 65 K HN 0.042 nan 8.250 nan 0.000 0.440 66 L N 1.449 122.742 121.223 0.118 0.000 2.056 66 L HA -0.108 4.232 4.340 -0.000 0.000 0.207 66 L C 2.286 179.257 176.870 0.167 0.000 1.078 66 L CA 1.565 56.493 54.840 0.148 0.000 0.749 66 L CB -0.424 41.706 42.059 0.119 0.000 0.901 66 L HN 0.019 nan 8.230 nan 0.000 0.433 67 R N -0.768 119.803 120.500 0.118 0.000 2.073 67 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 67 R C 2.184 178.554 176.300 0.116 0.000 1.134 67 R CA 1.427 57.587 56.100 0.100 0.000 0.952 67 R CB -0.778 29.563 30.300 0.070 0.000 0.850 67 R HN 0.540 nan 8.270 nan 0.000 0.433 68 G N -0.768 108.106 108.800 0.123 0.000 2.440 68 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 68 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 68 G C 1.247 176.237 174.900 0.151 0.000 1.154 68 G CA 1.373 46.546 45.100 0.122 0.000 0.767 68 G HN 0.540 nan 8.290 nan 0.000 0.552 69 H N 0.676 119.811 119.070 0.108 0.000 2.357 69 H HA 0.017 4.573 4.556 -0.001 0.000 0.301 69 H C 2.718 178.120 175.328 0.123 0.000 1.082 69 H CA 1.908 58.035 56.048 0.132 0.000 1.342 69 H CB -0.007 29.854 29.762 0.164 0.000 1.389 69 H HN 0.285 nan 8.280 nan 0.000 0.511 70 S N 0.047 115.834 115.700 0.146 0.000 2.368 70 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 70 S C 2.232 176.841 174.600 0.015 0.000 1.030 70 S CA 1.380 59.621 58.200 0.069 0.000 0.999 70 S CB -0.195 63.064 63.200 0.098 0.000 0.844 70 S HN 0.410 nan 8.310 nan 0.000 0.459 71 I N 1.367 121.971 120.570 0.056 0.000 2.252 71 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 71 I C 2.376 178.593 176.117 0.168 0.000 1.102 71 I CA 1.129 62.485 61.300 0.095 0.000 1.385 71 I CB -0.708 37.376 38.000 0.140 0.000 1.064 71 I HN 0.274 nan 8.210 nan 0.000 0.414 72 T N 1.267 115.894 114.554 0.122 0.000 2.867 72 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 72 T C 1.948 176.682 174.700 0.057 0.000 1.057 72 T CA 0.930 63.114 62.100 0.141 0.000 1.136 72 T CB -0.264 68.635 68.868 0.052 0.000 0.874 72 T HN 0.320 nan 8.240 nan 0.000 0.466 73 L N 0.487 121.655 121.223 -0.091 0.000 2.083 73 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 73 L C 2.175 179.012 176.870 -0.056 0.000 1.083 73 L CA 1.272 56.044 54.840 -0.112 0.000 0.752 73 L CB -0.320 41.634 42.059 -0.174 0.000 0.899 73 L HN 0.179 nan 8.230 nan 0.000 0.433 74 M N -1.429 118.158 119.600 -0.021 0.000 2.296 74 M HA -0.170 4.310 4.480 -0.000 0.000 0.265 74 M C 1.987 178.238 176.300 -0.081 0.000 1.064 74 M CA 1.460 56.766 55.300 0.009 0.000 1.109 74 M CB -1.064 31.506 32.600 -0.051 0.000 1.396 74 M HN 0.292 nan 8.290 nan 0.000 0.430 75 Y N 0.160 120.468 120.300 0.013 0.000 2.516 75 Y HA 0.063 4.613 4.550 -0.000 0.000 0.291 75 Y C 2.462 178.245 175.900 -0.195 0.000 1.131 75 Y CA 0.952 59.034 58.100 -0.029 0.000 1.281 75 Y CB -0.663 37.787 38.460 -0.017 0.000 1.013 75 Y HN 0.240 nan 8.280 nan 0.000 0.554 76 A N -0.192 122.511 122.820 -0.194 0.000 1.898 76 A HA -0.071 4.249 4.320 -0.000 0.000 0.214 76 A C 2.125 179.096 177.584 -1.021 0.000 1.183 76 A CA 1.061 52.754 52.037 -0.572 0.000 0.622 76 A CB -0.852 17.829 19.000 -0.533 0.000 0.824 76 A HN 0.423 nan 8.150 nan 0.000 0.444 77 L N -0.816 119.999 121.223 -0.680 0.000 2.083 77 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 77 L C 2.826 179.221 176.870 -0.791 0.000 1.083 77 L CA 1.673 56.128 54.840 -0.641 0.000 0.752 77 L CB -0.453 41.357 42.059 -0.414 0.000 0.899 77 L HN 0.498 nan 8.230 nan 0.000 0.433 78 Q N 0.683 120.130 119.800 -0.589 0.000 2.084 78 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 78 Q C 2.000 177.833 176.000 -0.279 0.000 0.978 78 Q CA 1.809 57.389 55.803 -0.372 0.000 0.844 78 Q CB -0.239 28.537 28.738 0.062 0.000 0.898 78 Q HN 0.319 nan 8.270 nan 0.000 0.426 79 N N -0.582 117.946 118.700 -0.287 0.000 2.069 79 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 79 N C 1.322 176.760 175.510 -0.120 0.000 1.031 79 N CA 1.507 54.435 53.050 -0.203 0.000 0.852 79 N CB -0.328 37.995 38.487 -0.272 0.000 1.018 79 N HN 0.245 nan 8.380 nan 0.000 0.423 80 F N 1.411 121.209 119.950 -0.253 0.000 2.069 80 F HA -0.091 4.435 4.527 -0.001 0.000 0.298 80 F C 2.377 178.002 175.800 -0.291 0.000 1.113 80 F CA 0.365 58.200 58.000 -0.274 0.000 1.214 80 F CB -1.028 37.780 39.000 -0.320 0.000 0.978 80 F HN 0.016 nan 8.300 nan 0.000 0.474 81 I N 0.381 120.830 120.570 -0.203 0.000 2.151 81 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 81 I C 1.922 177.952 176.117 -0.145 0.000 1.080 81 I CA 1.624 62.756 61.300 -0.279 0.000 1.339 81 I CB -1.350 36.339 38.000 -0.518 0.000 1.039 81 I HN 0.119 nan 8.210 nan 0.000 0.409 82 D N 0.383 120.721 120.400 -0.104 0.000 2.264 82 D HA -0.135 4.505 4.640 -0.000 0.000 0.208 82 D C 1.965 178.247 176.300 -0.029 0.000 0.966 82 D CA 0.770 54.746 54.000 -0.040 0.000 0.864 82 D CB -0.061 40.731 40.800 -0.012 0.000 0.933 82 D HN 0.398 nan 8.370 nan 0.000 0.499 83 Q N -0.217 119.564 119.800 -0.032 0.000 2.319 83 Q HA 0.178 4.518 4.340 -0.000 0.000 0.202 83 Q C 2.252 178.222 176.000 -0.051 0.000 0.896 83 Q CA -0.161 55.626 55.803 -0.027 0.000 0.942 83 Q CB 0.291 29.023 28.738 -0.010 0.000 1.083 83 Q HN 0.363 nan 8.270 nan 0.000 0.510 84 L N 0.807 121.987 121.223 -0.072 0.000 2.089 84 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 84 L C 1.133 177.965 176.870 -0.063 0.000 1.079 84 L CA 1.345 56.132 54.840 -0.090 0.000 0.758 84 L CB -0.254 41.739 42.059 -0.110 0.000 0.891 84 L HN 0.125 nan 8.230 nan 0.000 0.433 85 D N -0.688 119.687 120.400 -0.042 0.000 2.349 85 D HA -0.025 4.614 4.640 -0.000 0.000 0.224 85 D C 0.492 176.783 176.300 -0.015 0.000 1.029 85 D CA 0.534 54.519 54.000 -0.026 0.000 0.879 85 D CB -0.084 40.707 40.800 -0.016 0.000 0.906 85 D HN 0.162 nan 8.370 nan 0.000 0.528 86 N N 0.625 119.315 118.700 -0.017 0.000 2.648 86 N HA 0.092 4.832 4.740 -0.000 0.000 0.261 86 N C -2.082 173.423 175.510 -0.009 0.000 1.138 86 N CA -1.642 51.407 53.050 -0.001 0.000 0.804 86 N CB 1.982 40.471 38.487 0.004 0.000 1.237 86 N HN -0.212 nan 8.380 nan 0.000 0.532 87 P HA -0.106 nan 4.420 nan 0.000 0.219 87 P C 0.402 177.667 177.300 -0.058 0.000 1.146 87 P CA 1.043 64.128 63.100 -0.026 0.000 0.808 87 P CB 0.643 32.385 31.700 0.070 0.000 0.779 88 D N 0.031 120.482 120.400 0.086 0.000 2.144 88 D HA -0.135 4.504 4.640 -0.000 0.000 0.199 88 D C 1.639 177.933 176.300 -0.010 0.000 0.984 88 D CA 1.110 55.176 54.000 0.110 0.000 0.834 88 D CB -0.548 40.340 40.800 0.147 0.000 0.955 88 D HN 0.197 nan 8.370 nan 0.000 0.465 89 D N -0.273 120.118 120.400 -0.016 0.000 2.183 89 D HA -0.052 4.587 4.640 -0.000 0.000 0.205 89 D C 2.150 178.420 176.300 -0.051 0.000 0.962 89 D CA 0.055 54.043 54.000 -0.021 0.000 0.849 89 D CB -0.122 40.676 40.800 -0.004 0.000 0.978 89 D HN 0.113 nan 8.370 nan 0.000 0.488 90 L N 0.974 122.144 121.223 -0.088 0.000 2.046 90 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 90 L C 2.176 178.933 176.870 -0.188 0.000 1.077 90 L CA 1.371 56.136 54.840 -0.125 0.000 0.747 90 L CB -0.520 41.439 42.059 -0.166 0.000 0.896 90 L HN -0.160 nan 8.230 nan 0.000 0.432 91 V N -0.187 119.562 119.914 -0.275 0.000 2.295 91 V HA -0.355 3.765 4.120 -0.000 0.000 0.246 91 V C 2.873 178.855 176.094 -0.187 0.000 1.049 91 V CA 1.771 63.865 62.300 -0.344 0.000 1.024 91 V CB -1.123 30.294 31.823 -0.677 0.000 0.648 91 V HN 0.856 nan 8.190 nan 0.000 0.447 92 C N 0.557 119.789 119.300 -0.114 0.000 2.432 92 C HA -0.010 4.450 4.460 -0.000 0.000 0.280 92 C C 2.609 177.605 174.990 0.011 0.000 1.353 92 C CA 0.595 59.590 59.018 -0.038 0.000 1.766 92 C CB -1.550 26.184 27.740 -0.009 0.000 1.924 92 C HN 0.490 nan 8.230 nan 0.000 0.509 93 V N 0.162 120.094 119.914 0.029 0.000 2.488 93 V HA -0.004 4.115 4.120 -0.000 0.000 0.246 93 V C 2.422 178.642 176.094 0.211 0.000 1.046 93 V CA 1.853 64.228 62.300 0.124 0.000 1.053 93 V CB -1.339 30.580 31.823 0.160 0.000 0.679 93 V HN 0.400 nan 8.190 nan 0.000 0.458 94 V N 1.006 120.960 119.914 0.066 0.000 2.358 94 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 94 V C 2.808 178.959 176.094 0.095 0.000 1.047 94 V CA 2.479 64.781 62.300 0.002 0.000 1.035 94 V CB -0.738 30.916 31.823 -0.281 0.000 0.658 94 V HN 0.609 nan 8.190 nan 0.000 0.452 95 E N 0.157 120.365 120.200 0.013 0.000 2.077 95 E HA -0.281 4.069 4.350 -0.000 0.000 0.193 95 E C 2.191 178.818 176.600 0.045 0.000 0.989 95 E CA 1.435 57.837 56.400 0.003 0.000 0.800 95 E CB -0.172 29.513 29.700 -0.025 0.000 0.746 95 E HN 0.462 nan 8.360 nan 0.000 0.452 96 K N 1.454 121.903 120.400 0.082 0.000 2.009 96 K HA -0.221 4.098 4.320 -0.000 0.000 0.210 96 K C 1.875 178.552 176.600 0.128 0.000 1.049 96 K CA 1.520 57.861 56.287 0.091 0.000 0.929 96 K CB -0.764 31.798 32.500 0.103 0.000 0.714 96 K HN 0.121 nan 8.250 nan 0.000 0.440 97 F N 1.000 120.997 119.950 0.078 0.000 2.120 97 F HA -0.177 4.351 4.527 0.000 0.000 0.300 97 F C 1.906 177.766 175.800 0.100 0.000 1.095 97 F CA 2.033 60.103 58.000 0.117 0.000 1.249 97 F CB -0.874 38.259 39.000 0.222 0.000 0.995 97 F HN 0.133 nan 8.300 nan 0.000 0.480 98 A N 0.246 122.984 122.820 -0.136 0.000 1.940 98 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 98 A C 2.339 179.813 177.584 -0.184 0.000 1.176 98 A CA 1.925 53.800 52.037 -0.271 0.000 0.631 98 A CB -1.493 17.433 19.000 -0.125 0.000 0.814 98 A HN 0.332 nan 8.150 nan 0.000 0.446 99 V N 0.880 120.734 119.914 -0.100 0.000 2.236 99 V HA -0.428 3.692 4.120 -0.000 0.000 0.255 99 V C 2.162 178.211 176.094 -0.075 0.000 1.068 99 V CA 2.616 64.877 62.300 -0.065 0.000 1.044 99 V CB -1.151 30.652 31.823 -0.033 0.000 0.653 99 V HN 0.716 nan 8.190 nan 0.000 0.448 100 N N -1.487 117.159 118.700 -0.090 0.000 2.309 100 N HA -0.152 4.587 4.740 -0.000 0.000 0.182 100 N C 1.706 177.105 175.510 -0.186 0.000 1.018 100 N CA 0.990 53.969 53.050 -0.117 0.000 0.876 100 N CB -0.133 38.285 38.487 -0.115 0.000 0.972 100 N HN 0.619 nan 8.380 nan 0.000 0.434 101 H N 0.178 119.101 119.070 -0.245 0.000 2.482 101 H HA 0.172 4.728 4.556 -0.000 0.000 0.286 101 H C 1.819 177.069 175.328 -0.129 0.000 1.017 101 H CA 0.539 56.471 56.048 -0.193 0.000 1.322 101 H CB 0.230 29.844 29.762 -0.247 0.000 1.426 101 H HN 0.163 nan 8.280 nan 0.000 0.546 102 I N 0.287 120.842 120.570 -0.026 0.000 2.439 102 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 102 I C 2.216 178.318 176.117 -0.024 0.000 1.139 102 I CA 1.521 62.805 61.300 -0.027 0.000 1.438 102 I CB -0.202 37.773 38.000 -0.042 0.000 1.085 102 I HN 0.398 nan 8.210 nan 0.000 0.427 103 T N -1.492 113.038 114.554 -0.040 0.000 2.915 103 T HA -0.132 4.217 4.350 -0.000 0.000 0.269 103 T C 1.826 176.510 174.700 -0.027 0.000 1.071 103 T CA 0.798 62.877 62.100 -0.034 0.000 1.132 103 T CB -0.326 68.516 68.868 -0.044 0.000 0.878 103 T HN 0.266 nan 8.240 nan 0.000 0.479 104 R N 0.976 121.450 120.500 -0.043 0.000 2.310 104 R HA 0.203 4.543 4.340 -0.000 0.000 0.202 104 R C 0.149 176.485 176.300 0.060 0.000 0.933 104 R CA -0.115 55.975 56.100 -0.015 0.000 1.054 104 R CB 0.071 30.314 30.300 -0.095 0.000 0.985 104 R HN 0.164 nan 8.270 nan 0.000 0.489 105 K N -0.117 120.308 120.400 0.042 0.000 3.230 105 K HA -0.162 4.158 4.320 -0.000 0.000 0.285 105 K C -0.549 176.106 176.600 0.091 0.000 1.196 105 K CA 0.631 56.961 56.287 0.072 0.000 0.838 105 K CB -1.996 30.563 32.500 0.099 0.000 1.262 105 K HN 0.168 nan 8.250 nan 0.000 0.492 106 I N 2.223 122.820 120.570 0.044 0.000 2.363 106 I HA 0.023 4.193 4.170 -0.000 0.000 0.292 106 I C 1.607 177.770 176.117 0.076 0.000 1.075 106 I CA -0.068 61.256 61.300 0.039 0.000 1.333 106 I CB 0.285 38.324 38.000 0.066 0.000 1.415 106 I HN 0.234 nan 8.210 nan 0.000 0.502 107 S N 5.269 121.025 115.700 0.093 0.000 2.634 107 S HA 0.465 4.935 4.470 -0.000 0.000 0.261 107 S C 1.313 175.974 174.600 0.102 0.000 1.271 107 S CA -0.056 58.192 58.200 0.081 0.000 0.985 107 S CB 1.394 64.645 63.200 0.085 0.000 0.968 107 S HN 0.658 nan 8.310 nan 0.000 0.568 108 A N 0.990 123.851 122.820 0.069 0.000 1.898 108 A HA 0.208 4.527 4.320 -0.000 0.000 0.216 108 A C 2.398 180.068 177.584 0.144 0.000 1.181 108 A CA 1.651 53.735 52.037 0.079 0.000 0.620 108 A CB -1.716 17.303 19.000 0.032 0.000 0.819 108 A HN 1.322 nan 8.150 nan 0.000 0.442 109 A N -0.188 122.703 122.820 0.117 0.000 1.902 109 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 109 A C 1.930 179.604 177.584 0.150 0.000 1.181 109 A CA 1.705 53.814 52.037 0.120 0.000 0.623 109 A CB -0.503 18.554 19.000 0.095 0.000 0.818 109 A HN 0.636 nan 8.150 nan 0.000 0.443 110 E N -1.659 118.639 120.200 0.163 0.000 2.106 110 E HA -0.126 4.223 4.350 -0.000 0.000 0.192 110 E C 1.698 178.417 176.600 0.199 0.000 0.984 110 E CA 0.931 57.433 56.400 0.168 0.000 0.806 110 E CB -0.221 29.568 29.700 0.149 0.000 0.750 110 E HN 0.665 nan 8.360 nan 0.000 0.458 111 F N 1.049 121.047 119.950 0.080 0.000 2.171 111 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 111 F C 2.194 178.078 175.800 0.140 0.000 1.090 111 F CA 1.580 59.635 58.000 0.093 0.000 1.293 111 F CB -0.343 38.691 39.000 0.055 0.000 1.013 111 F HN -0.017 nan 8.300 nan 0.000 0.486 112 G N -0.288 108.677 108.800 0.276 0.000 2.498 112 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.219 112 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.219 112 G C 1.624 176.609 174.900 0.140 0.000 1.119 112 G CA 0.445 45.665 45.100 0.200 0.000 0.766 112 G HN 0.326 nan 8.290 nan 0.000 0.552 113 K N -0.619 119.858 120.400 0.128 0.000 2.442 113 K HA 0.006 4.326 4.320 -0.000 0.000 0.198 113 K C 1.622 178.263 176.600 0.068 0.000 1.044 113 K CA 0.281 56.625 56.287 0.096 0.000 0.948 113 K CB -0.146 32.421 32.500 0.112 0.000 0.762 113 K HN 0.361 nan 8.250 nan 0.000 0.472 114 F N 1.815 121.708 119.950 -0.096 0.000 2.661 114 F HA -0.006 4.521 4.527 0.000 0.000 0.298 114 F C 1.277 177.028 175.800 -0.082 0.000 1.137 114 F CA 0.727 58.644 58.000 -0.139 0.000 1.454 114 F CB -0.098 38.741 39.000 -0.269 0.000 1.103 114 F HN 0.069 nan 8.300 nan 0.000 0.577 115 N N -0.614 118.120 118.700 0.057 0.000 2.309 115 N HA -0.108 4.632 4.740 -0.000 0.000 0.182 115 N C 2.181 177.660 175.510 -0.052 0.000 1.018 115 N CA 0.782 53.855 53.050 0.038 0.000 0.876 115 N CB -0.364 38.175 38.487 0.086 0.000 0.972 115 N HN 0.346 nan 8.380 nan 0.000 0.434 116 G N 1.773 110.521 108.800 -0.088 0.000 2.434 116 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 116 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 116 G C -0.804 173.983 174.900 -0.187 0.000 1.202 116 G CA 0.545 45.581 45.100 -0.105 0.000 0.788 116 G HN 0.245 nan 8.290 nan 0.000 0.539 117 P HA -0.053 nan 4.420 nan 0.000 0.215 117 P C 1.946 179.018 177.300 -0.379 0.000 1.157 117 P CA 0.802 63.649 63.100 -0.421 0.000 0.868 117 P CB -0.056 31.201 31.700 -0.739 0.000 0.788 118 I N -0.435 119.891 120.570 -0.406 0.000 2.179 118 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 118 I C 2.499 178.484 176.117 -0.219 0.000 1.088 118 I CA 1.564 62.670 61.300 -0.322 0.000 1.357 118 I CB -0.519 37.337 38.000 -0.240 0.000 1.051 118 I HN -0.041 nan 8.210 nan 0.000 0.409 119 K N 1.557 121.881 120.400 -0.126 0.000 2.063 119 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 119 K C 2.108 178.675 176.600 -0.056 0.000 1.048 119 K CA 1.579 57.837 56.287 -0.047 0.000 0.928 119 K CB 0.028 32.522 32.500 -0.011 0.000 0.713 119 K HN 0.222 nan 8.250 nan 0.000 0.442 120 K N 0.095 120.439 120.400 -0.093 0.000 2.097 120 K HA -0.068 4.252 4.320 -0.000 0.000 0.205 120 K C 2.006 178.552 176.600 -0.089 0.000 1.050 120 K CA 1.229 57.467 56.287 -0.082 0.000 0.938 120 K CB 0.054 32.494 32.500 -0.099 0.000 0.718 120 K HN -0.000 nan 8.250 nan 0.000 0.442 121 V N 1.867 121.700 119.914 -0.135 0.000 2.515 121 V HA -0.190 3.929 4.120 -0.000 0.000 0.250 121 V C 2.158 178.196 176.094 -0.093 0.000 1.058 121 V CA 1.357 63.578 62.300 -0.132 0.000 1.064 121 V CB -0.351 31.359 31.823 -0.188 0.000 0.675 121 V HN 0.263 nan 8.190 nan 0.000 0.461 122 L N 0.004 121.171 121.223 -0.092 0.000 2.027 122 L HA -0.141 4.198 4.340 -0.000 0.000 0.206 122 L C 2.765 179.693 176.870 0.097 0.000 1.074 122 L CA 1.588 56.428 54.840 0.000 0.000 0.745 122 L CB -0.777 41.284 42.059 0.003 0.000 0.898 122 L HN 0.356 nan 8.230 nan 0.000 0.433 123 A N 0.250 123.097 122.820 0.044 0.000 1.883 123 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 123 A C 2.496 180.081 177.584 0.003 0.000 1.186 123 A CA 2.189 54.247 52.037 0.034 0.000 0.624 123 A CB -0.904 18.104 19.000 0.013 0.000 0.822 123 A HN 0.543 nan 8.150 nan 0.000 0.444 124 S N -0.903 114.788 115.700 -0.014 0.000 2.440 124 S HA -0.115 4.355 4.470 -0.000 0.000 0.238 124 S C 1.280 175.863 174.600 -0.027 0.000 1.010 124 S CA 1.494 59.677 58.200 -0.029 0.000 0.972 124 S CB -0.146 63.028 63.200 -0.043 0.000 0.774 124 S HN 0.403 nan 8.310 nan 0.000 0.501 125 K N 1.312 121.715 120.400 0.006 0.000 2.440 125 K HA 0.272 4.591 4.320 -0.000 0.000 0.206 125 K C -0.104 176.421 176.600 -0.124 0.000 1.025 125 K CA -0.133 56.159 56.287 0.008 0.000 1.135 125 K CB -0.196 32.380 32.500 0.127 0.000 0.856 125 K HN 0.391 nan 8.250 nan 0.000 0.502 126 N N 0.256 118.871 118.700 -0.142 0.000 2.818 126 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 126 N C -0.973 174.278 175.510 -0.432 0.000 1.108 126 N CA 0.670 53.562 53.050 -0.265 0.000 0.745 126 N CB -1.737 36.557 38.487 -0.322 0.000 1.104 126 N HN 0.141 nan 8.380 nan 0.000 0.557 127 F N 0.972 120.853 119.950 -0.116 0.000 2.388 127 F HA 0.560 5.087 4.527 -0.000 0.000 0.358 127 F C 1.599 177.438 175.800 0.064 0.000 1.122 127 F CA -0.303 57.598 58.000 -0.165 0.000 1.056 127 F CB 1.390 40.174 39.000 -0.361 0.000 1.155 127 F HN -0.023 nan 8.300 nan 0.000 0.461 128 G N 1.883 110.891 108.800 0.347 0.000 2.508 128 G HA2 0.073 4.032 3.960 -0.000 0.000 0.278 128 G HA3 0.073 4.032 3.960 -0.000 0.000 0.278 128 G C 0.391 175.465 174.900 0.290 0.000 1.389 128 G CA -0.399 44.861 45.100 0.266 0.000 1.050 128 G HN 0.567 nan 8.290 nan 0.000 0.522 129 D N -0.707 119.797 120.400 0.175 0.000 2.170 129 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 129 D C 2.099 178.477 176.300 0.129 0.000 1.004 129 D CA 1.511 55.591 54.000 0.132 0.000 0.860 129 D CB -0.001 40.848 40.800 0.082 0.000 0.931 129 D HN 0.514 nan 8.370 nan 0.000 0.448 130 K N -0.580 119.879 120.400 0.099 0.000 2.063 130 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 130 K C 1.891 178.460 176.600 -0.051 0.000 1.048 130 K CA 1.181 57.452 56.287 -0.026 0.000 0.928 130 K CB -0.200 32.215 32.500 -0.142 0.000 0.713 130 K HN 0.226 nan 8.250 nan 0.000 0.442 131 Y N 0.029 120.435 120.300 0.176 0.000 2.263 131 Y HA -0.033 4.517 4.550 -0.001 0.000 0.292 131 Y C 2.347 178.424 175.900 0.295 0.000 1.130 131 Y CA 0.978 59.219 58.100 0.235 0.000 1.179 131 Y CB -0.309 38.328 38.460 0.296 0.000 0.998 131 Y HN 0.185 nan 8.280 nan 0.000 0.532 132 A N 0.550 123.586 122.820 0.360 0.000 1.902 132 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 132 A C 1.931 179.655 177.584 0.233 0.000 1.181 132 A CA 1.982 54.185 52.037 0.276 0.000 0.623 132 A CB -0.941 18.161 19.000 0.171 0.000 0.818 132 A HN 0.604 nan 8.150 nan 0.000 0.443 133 N N 0.083 118.875 118.700 0.153 0.000 2.223 133 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 133 N C 1.913 177.468 175.510 0.076 0.000 1.016 133 N CA 0.829 53.935 53.050 0.095 0.000 0.863 133 N CB -0.205 38.311 38.487 0.048 0.000 0.983 133 N HN 0.522 nan 8.380 nan 0.000 0.429 134 A N 0.544 123.406 122.820 0.069 0.000 1.898 134 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 134 A C 1.652 179.205 177.584 -0.051 0.000 1.181 134 A CA 0.856 52.875 52.037 -0.030 0.000 0.620 134 A CB -0.855 18.093 19.000 -0.086 0.000 0.819 134 A HN 0.394 nan 8.150 nan 0.000 0.442 135 W N -0.272 121.053 121.300 0.042 0.000 2.402 135 W HA 0.061 4.720 4.660 -0.001 0.000 0.286 135 W C 2.644 179.189 176.519 0.043 0.000 1.221 135 W CA 1.206 58.579 57.345 0.046 0.000 1.257 135 W CB -0.024 29.478 29.460 0.071 0.000 1.120 135 W HN 0.377 nan 8.180 nan 0.000 0.551 136 A N 0.133 123.101 122.820 0.246 0.000 2.015 136 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 136 A C 1.869 179.510 177.584 0.096 0.000 1.163 136 A CA 1.468 53.606 52.037 0.169 0.000 0.646 136 A CB -0.464 18.613 19.000 0.128 0.000 0.806 136 A HN 0.286 nan 8.150 nan 0.000 0.448 137 K N -0.990 119.434 120.400 0.041 0.000 2.103 137 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 137 K C 1.865 178.432 176.600 -0.055 0.000 1.052 137 K CA 1.112 57.388 56.287 -0.017 0.000 0.945 137 K CB -0.263 32.206 32.500 -0.051 0.000 0.722 137 K HN 0.404 nan 8.250 nan 0.000 0.443 138 L N 0.991 122.166 121.223 -0.079 0.000 2.056 138 L HA -0.133 4.206 4.340 -0.000 0.000 0.207 138 L C 1.959 178.786 176.870 -0.073 0.000 1.078 138 L CA 1.443 56.197 54.840 -0.143 0.000 0.749 138 L CB -0.306 41.619 42.059 -0.222 0.000 0.901 138 L HN -0.129 nan 8.230 nan 0.000 0.433 139 V N 0.271 120.232 119.914 0.078 0.000 2.332 139 V HA -0.304 3.815 4.120 -0.000 0.000 0.248 139 V C 2.814 178.963 176.094 0.092 0.000 1.055 139 V CA 1.601 64.006 62.300 0.176 0.000 1.038 139 V CB -1.359 30.627 31.823 0.271 0.000 0.651 139 V HN 0.619 nan 8.190 nan 0.000 0.450 140 A N -0.335 122.510 122.820 0.043 0.000 2.024 140 A HA -0.157 4.162 4.320 -0.000 0.000 0.220 140 A C 2.354 179.900 177.584 -0.064 0.000 1.164 140 A CA 1.968 54.008 52.037 0.005 0.000 0.643 140 A CB -0.563 18.438 19.000 0.001 0.000 0.806 140 A HN 0.380 nan 8.150 nan 0.000 0.451 141 V N -0.546 119.297 119.914 -0.118 0.000 2.358 141 V HA -0.202 3.917 4.120 -0.000 0.000 0.246 141 V C 2.526 178.484 176.094 -0.227 0.000 1.047 141 V CA 1.913 64.101 62.300 -0.186 0.000 1.035 141 V CB -0.675 30.991 31.823 -0.262 0.000 0.658 141 V HN 0.389 nan 8.190 nan 0.000 0.452 142 V N -0.440 119.318 119.914 -0.260 0.000 2.427 142 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 142 V C 2.406 178.295 176.094 -0.340 0.000 1.051 142 V CA 1.766 63.864 62.300 -0.337 0.000 1.048 142 V CB -0.772 30.805 31.823 -0.411 0.000 0.666 142 V HN 0.559 nan 8.190 nan 0.000 0.456 143 Q N 0.025 119.689 119.800 -0.227 0.000 2.226 143 Q HA -0.141 4.199 4.340 -0.000 0.000 0.204 143 Q C 2.310 178.241 176.000 -0.116 0.000 0.975 143 Q CA 1.541 57.256 55.803 -0.148 0.000 0.866 143 Q CB -0.368 28.363 28.738 -0.012 0.000 0.915 143 Q HN 0.686 nan 8.270 nan 0.000 0.440 144 A N 0.484 123.236 122.820 -0.114 0.000 2.121 144 A HA 0.043 4.362 4.320 -0.000 0.000 0.218 144 A C 2.003 179.530 177.584 -0.096 0.000 1.154 144 A CA 1.277 53.261 52.037 -0.088 0.000 0.679 144 A CB -0.208 18.741 19.000 -0.086 0.000 0.795 144 A HN 0.348 nan 8.150 nan 0.000 0.458 145 A N -1.113 121.627 122.820 -0.133 0.000 2.267 145 A HA 0.549 4.869 4.320 -0.000 0.000 0.213 145 A C 0.841 178.353 177.584 -0.119 0.000 1.192 145 A CA -0.111 51.853 52.037 -0.121 0.000 0.851 145 A CB -0.074 18.846 19.000 -0.133 0.000 0.881 145 A HN 0.396 nan 8.150 nan 0.000 0.494 146 L N 0.000 121.142 121.223 -0.135 0.000 2.949 146 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 146 L CA 0.000 54.773 54.840 -0.111 0.000 0.813 146 L CB 0.000 41.967 42.059 -0.153 0.000 0.961 146 L HN 0.000 nan 8.230 nan 0.000 0.502