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 2v3c_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIIWPSYIDK KKSRREGRKV PEELAIEKPS LKDIEKALKK LGLEPKIYRD DATA SEQUENCE KRYPRQHWEI CGCVEVDYKG NKLQLLKEIC KIIKGKN 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 0.000 176.309 176.300 0.014 0.000 1.140 1 M CA 0.000 55.341 55.300 0.068 0.000 0.988 1 M CB 0.000 32.668 32.600 0.113 0.000 1.302 2 I N 1.278 121.849 120.570 0.001 0.000 2.603 2 I HA 0.678 4.848 4.170 0.000 0.000 0.300 2 I C -1.122 174.888 176.117 -0.177 0.000 1.017 2 I CA -0.489 60.707 61.300 -0.175 0.000 1.098 2 I CB 2.140 39.985 38.000 -0.258 0.000 1.279 2 I HN 0.568 nan 8.210 nan 0.000 0.437 3 I N 3.917 124.252 120.570 -0.392 0.000 2.468 3 I HA 0.314 4.484 4.170 0.000 0.000 0.285 3 I C -1.381 174.341 176.117 -0.658 0.000 1.039 3 I CA -0.096 61.012 61.300 -0.321 0.000 1.074 3 I CB 1.112 39.031 38.000 -0.136 0.000 1.228 3 I HN 0.459 nan 8.210 nan 0.000 0.436 4 W N 7.602 128.308 121.300 -0.990 0.000 2.469 4 W HA 0.409 5.069 4.660 -0.000 0.000 0.320 4 W C -1.645 174.453 176.519 -0.701 0.000 1.086 4 W CA -1.446 55.375 57.345 -0.873 0.000 1.211 4 W CB 0.707 29.396 29.460 -1.284 0.000 1.298 4 W HN 0.338 nan 8.180 nan 0.000 0.525 5 P HA -0.261 nan 4.420 nan 0.000 0.218 5 P C 1.298 178.543 177.300 -0.092 0.000 1.150 5 P CA 2.153 65.191 63.100 -0.103 0.000 0.841 5 P CB 0.204 31.878 31.700 -0.043 0.000 0.784 6 S N -2.574 113.031 115.700 -0.158 0.000 2.481 6 S HA -0.128 4.342 4.470 0.000 0.000 0.231 6 S C 1.450 176.101 174.600 0.084 0.000 0.996 6 S CA 0.649 58.817 58.200 -0.054 0.000 0.942 6 S CB -0.951 62.195 63.200 -0.090 0.000 0.768 6 S HN 0.144 nan 8.310 nan 0.000 0.520 7 Y N 2.096 122.375 120.300 -0.035 0.000 2.128 7 Y HA -0.023 4.527 4.550 0.000 0.000 0.284 7 Y C 1.846 177.747 175.900 0.002 0.000 1.154 7 Y CA 0.101 58.194 58.100 -0.010 0.000 1.149 7 Y CB -0.646 37.812 38.460 -0.003 0.000 0.976 7 Y HN 0.383 nan 8.280 nan 0.000 0.505 8 I N -2.577 118.092 120.570 0.166 0.000 3.736 8 I HA 0.289 4.459 4.170 0.000 0.000 0.338 8 I C -0.483 175.669 176.117 0.058 0.000 1.558 8 I CA -0.224 61.133 61.300 0.095 0.000 1.147 8 I CB 0.053 38.098 38.000 0.074 0.000 1.275 8 I HN -0.193 nan 8.210 nan 0.000 0.454 9 D N 2.920 123.355 120.400 0.059 0.000 2.441 9 D HA 0.073 4.713 4.640 0.000 0.000 0.221 9 D C 1.292 177.619 176.300 0.044 0.000 1.156 9 D CA -0.047 53.980 54.000 0.044 0.000 0.896 9 D CB 1.327 42.153 40.800 0.044 0.000 1.028 9 D HN 0.323 nan 8.370 nan 0.000 0.509 10 K N 2.917 123.339 120.400 0.036 0.000 2.189 10 K HA -0.217 4.103 4.320 0.000 0.000 0.207 10 K C 1.336 177.957 176.600 0.034 0.000 1.046 10 K CA 1.294 57.600 56.287 0.032 0.000 0.928 10 K CB 0.303 32.818 32.500 0.025 0.000 0.720 10 K HN 0.144 nan 8.250 nan 0.000 0.458 11 K N 0.848 121.269 120.400 0.036 0.000 2.167 11 K HA 0.004 4.324 4.320 0.000 0.000 0.203 11 K C 0.706 177.335 176.600 0.048 0.000 1.052 11 K CA 0.722 57.032 56.287 0.039 0.000 0.956 11 K CB 0.074 32.597 32.500 0.039 0.000 0.735 11 K HN 0.179 nan 8.250 nan 0.000 0.451 12 K N 1.340 121.772 120.400 0.054 0.000 2.120 12 K HA 0.075 4.395 4.320 0.000 0.000 0.245 12 K C 0.680 177.317 176.600 0.062 0.000 1.024 12 K CA -0.072 56.254 56.287 0.065 0.000 0.906 12 K CB 1.019 33.563 32.500 0.074 0.000 1.051 12 K HN 0.061 nan 8.250 nan 0.000 0.491 13 S N 0.043 115.782 115.700 0.066 0.000 2.767 13 S HA 0.276 4.746 4.470 0.000 0.000 0.300 13 S C 1.019 175.657 174.600 0.064 0.000 1.123 13 S CA -0.596 57.638 58.200 0.057 0.000 0.992 13 S CB 1.722 64.953 63.200 0.051 0.000 1.138 13 S HN 0.623 nan 8.310 nan 0.000 0.550 14 R N 0.298 120.829 120.500 0.053 0.000 2.070 14 R HA 0.118 4.458 4.340 0.000 0.000 0.233 14 R C 2.537 178.874 176.300 0.062 0.000 1.137 14 R CA 1.365 57.497 56.100 0.053 0.000 0.945 14 R CB -0.442 29.880 30.300 0.036 0.000 0.845 14 R HN 0.609 nan 8.270 nan 0.000 0.430 15 R N 0.890 121.420 120.500 0.050 0.000 2.152 15 R HA -0.096 4.244 4.340 0.000 0.000 0.232 15 R C 0.831 177.162 176.300 0.053 0.000 1.117 15 R CA 1.352 57.478 56.100 0.043 0.000 0.981 15 R CB -0.040 30.280 30.300 0.033 0.000 0.870 15 R HN 0.424 nan 8.270 nan 0.000 0.451 16 E N -1.252 118.991 120.200 0.073 0.000 2.445 16 E HA 0.087 4.437 4.350 0.000 0.000 0.189 16 E C 0.586 177.276 176.600 0.149 0.000 1.069 16 E CA 0.383 56.836 56.400 0.087 0.000 0.871 16 E CB 0.433 30.186 29.700 0.089 0.000 0.991 16 E HN 0.536 nan 8.360 nan 0.000 0.481 17 G N 2.123 111.026 108.800 0.172 0.000 2.184 17 G HA2 -0.265 3.695 3.960 0.000 0.000 0.206 17 G HA3 -0.265 3.695 3.960 0.000 0.000 0.206 17 G C 0.355 175.400 174.900 0.242 0.000 0.995 17 G CA -0.226 45.046 45.100 0.288 0.000 0.651 17 G HN 0.234 nan 8.290 nan 0.000 0.511 18 R N 0.773 121.364 120.500 0.153 0.000 2.643 18 R HA 0.552 4.892 4.340 0.000 0.000 0.270 18 R C 1.160 177.505 176.300 0.075 0.000 1.061 18 R CA 0.681 56.856 56.100 0.125 0.000 1.107 18 R CB 0.251 30.600 30.300 0.081 0.000 0.999 18 R HN 0.271 nan 8.270 nan 0.000 0.460 19 K N 1.771 122.194 120.400 0.038 0.000 2.502 19 K HA 0.110 4.430 4.320 0.000 0.000 0.211 19 K C -0.239 176.346 176.600 -0.024 0.000 1.259 19 K CA -0.018 56.240 56.287 -0.049 0.000 0.983 19 K CB 1.159 33.531 32.500 -0.215 0.000 1.054 19 K HN 0.470 nan 8.250 nan 0.000 0.572 20 V N 0.373 120.292 119.914 0.009 0.000 2.716 20 V HA 0.487 4.607 4.120 0.000 0.000 0.304 20 V C -2.553 173.549 176.094 0.014 0.000 1.053 20 V CA -2.450 59.855 62.300 0.008 0.000 0.984 20 V CB 1.183 33.017 31.823 0.017 0.000 1.021 20 V HN -0.105 nan 8.190 nan 0.000 0.467 21 P HA 0.184 nan 4.420 nan 0.000 0.275 21 P C 0.486 177.795 177.300 0.015 0.000 1.270 21 P CA 0.005 63.112 63.100 0.011 0.000 0.791 21 P CB 0.949 32.654 31.700 0.007 0.000 1.089 22 E N 0.151 120.360 120.200 0.015 0.000 2.049 22 E HA -0.251 4.099 4.350 0.000 0.000 0.198 22 E C 1.729 178.337 176.600 0.014 0.000 1.007 22 E CA 1.708 58.118 56.400 0.016 0.000 0.809 22 E CB -0.557 29.151 29.700 0.014 0.000 0.749 22 E HN 0.338 nan 8.360 nan 0.000 0.450 23 E N 0.050 120.256 120.200 0.011 0.000 2.054 23 E HA -0.202 4.148 4.350 0.000 0.000 0.225 23 E C 0.486 177.092 176.600 0.010 0.000 1.048 23 E CA 0.881 57.287 56.400 0.009 0.000 0.899 23 E CB -0.707 28.997 29.700 0.007 0.000 0.801 23 E HN 0.195 nan 8.360 nan 0.000 0.495 24 L N 0.693 121.922 121.223 0.010 0.000 2.385 24 L HA 0.398 4.738 4.340 0.000 0.000 0.285 24 L C -0.098 176.782 176.870 0.015 0.000 1.125 24 L CA -0.123 54.723 54.840 0.010 0.000 0.890 24 L CB -0.522 41.542 42.059 0.008 0.000 1.251 24 L HN 0.136 nan 8.230 nan 0.000 0.445 25 A N 5.085 127.915 122.820 0.017 0.000 2.562 25 A HA 0.445 4.765 4.320 0.000 0.000 0.297 25 A C -0.146 177.450 177.584 0.020 0.000 1.100 25 A CA -0.690 51.361 52.037 0.023 0.000 0.914 25 A CB 0.147 19.163 19.000 0.027 0.000 1.490 25 A HN 0.624 nan 8.150 nan 0.000 0.391 26 I N 0.040 120.621 120.570 0.018 0.000 2.752 26 I HA 0.384 4.554 4.170 0.000 0.000 0.287 26 I C 0.613 176.739 176.117 0.015 0.000 1.188 26 I CA -0.143 61.165 61.300 0.013 0.000 1.427 26 I CB 0.625 38.631 38.000 0.008 0.000 1.365 26 I HN 0.721 nan 8.210 nan 0.000 0.585 27 E N 5.329 125.537 120.200 0.013 0.000 2.289 27 E HA 0.253 4.603 4.350 0.000 0.000 0.278 27 E C -0.928 175.679 176.600 0.012 0.000 1.032 27 E CA -0.919 55.490 56.400 0.015 0.000 0.854 27 E CB 0.645 30.352 29.700 0.013 0.000 1.046 27 E HN 0.660 nan 8.360 nan 0.000 0.409 28 K N 1.619 122.028 120.400 0.015 0.000 4.387 28 K HA -0.110 4.210 4.320 0.000 0.000 0.290 28 K C -2.344 174.260 176.600 0.006 0.000 0.936 28 K CA 0.169 56.463 56.287 0.012 0.000 0.890 28 K CB -1.362 31.144 32.500 0.010 0.000 1.617 28 K HN 0.602 nan 8.250 nan 0.000 0.437 29 P HA 0.029 nan 4.420 nan 0.000 0.276 29 P C -0.245 177.048 177.300 -0.011 0.000 1.235 29 P CA -0.108 62.990 63.100 -0.004 0.000 0.772 29 P CB 1.386 33.084 31.700 -0.003 0.000 0.871 30 S N 2.839 118.528 115.700 -0.017 0.000 2.621 30 S HA 0.354 4.824 4.470 0.000 0.000 0.302 30 S C 1.198 175.776 174.600 -0.037 0.000 1.093 30 S CA -0.881 57.306 58.200 -0.023 0.000 1.017 30 S CB 0.960 64.149 63.200 -0.020 0.000 1.077 30 S HN 0.125 nan 8.310 nan 0.000 0.517 31 L N 0.866 122.062 121.223 -0.044 0.000 2.109 31 L HA 0.027 4.367 4.340 0.000 0.000 0.207 31 L C 2.174 179.008 176.870 -0.060 0.000 1.086 31 L CA 1.643 56.445 54.840 -0.063 0.000 0.760 31 L CB -1.794 40.223 42.059 -0.069 0.000 0.910 31 L HN 0.712 nan 8.230 nan 0.000 0.437 32 K N 0.469 120.840 120.400 -0.048 0.000 2.001 32 K HA -0.198 4.122 4.320 0.000 0.000 0.214 32 K C 1.799 178.374 176.600 -0.041 0.000 1.050 32 K CA 1.489 57.750 56.287 -0.044 0.000 0.934 32 K CB -0.620 31.860 32.500 -0.034 0.000 0.718 32 K HN 0.102 nan 8.250 nan 0.000 0.443 33 D N 0.111 120.490 120.400 -0.035 0.000 2.172 33 D HA -0.163 4.477 4.640 0.000 0.000 0.196 33 D C 1.807 178.084 176.300 -0.037 0.000 0.999 33 D CA 1.083 55.065 54.000 -0.031 0.000 0.856 33 D CB -0.081 40.704 40.800 -0.024 0.000 0.934 33 D HN 0.179 nan 8.370 nan 0.000 0.453 34 I N -0.096 120.446 120.570 -0.047 0.000 2.260 34 I HA -0.184 3.986 4.170 0.000 0.000 0.237 34 I C 2.369 178.450 176.117 -0.061 0.000 1.075 34 I CA 0.643 61.910 61.300 -0.055 0.000 1.376 34 I CB -0.220 37.739 38.000 -0.070 0.000 1.107 34 I HN -0.077 nan 8.210 nan 0.000 0.420 35 E N 1.737 121.897 120.200 -0.068 0.000 2.068 35 E HA -0.306 4.044 4.350 0.000 0.000 0.207 35 E C 2.119 178.685 176.600 -0.057 0.000 1.032 35 E CA 1.969 58.327 56.400 -0.069 0.000 0.839 35 E CB -0.051 29.605 29.700 -0.074 0.000 0.758 35 E HN 0.080 nan 8.360 nan 0.000 0.457 36 K N 0.380 120.750 120.400 -0.048 0.000 2.020 36 K HA -0.161 4.159 4.320 0.000 0.000 0.212 36 K C 2.111 178.687 176.600 -0.040 0.000 1.050 36 K CA 1.409 57.672 56.287 -0.040 0.000 0.929 36 K CB -1.093 31.387 32.500 -0.034 0.000 0.714 36 K HN 0.327 nan 8.250 nan 0.000 0.443 37 A N 2.111 124.906 122.820 -0.041 0.000 1.837 37 A HA -0.204 4.116 4.320 0.000 0.000 0.216 37 A C 2.050 179.604 177.584 -0.049 0.000 1.210 37 A CA 1.913 53.925 52.037 -0.042 0.000 0.632 37 A CB -0.900 18.074 19.000 -0.043 0.000 0.843 37 A HN 0.200 nan 8.150 nan 0.000 0.448 38 L N -0.189 120.996 121.223 -0.062 0.000 2.211 38 L HA -0.257 4.083 4.340 0.000 0.000 0.216 38 L C 2.202 179.041 176.870 -0.051 0.000 1.092 38 L CA 2.246 57.044 54.840 -0.070 0.000 0.767 38 L CB -1.649 40.363 42.059 -0.079 0.000 0.894 38 L HN 0.498 nan 8.230 nan 0.000 0.437 39 K N 0.227 120.601 120.400 -0.043 0.000 1.984 39 K HA -0.194 4.126 4.320 0.000 0.000 0.209 39 K C 2.069 178.653 176.600 -0.027 0.000 1.046 39 K CA 1.304 57.571 56.287 -0.033 0.000 0.934 39 K CB -0.203 32.278 32.500 -0.032 0.000 0.717 39 K HN 0.148 nan 8.250 nan 0.000 0.438 40 K N 1.298 121.681 120.400 -0.027 0.000 2.189 40 K HA -0.172 4.148 4.320 0.000 0.000 0.207 40 K C 1.486 178.074 176.600 -0.020 0.000 1.046 40 K CA 1.297 57.571 56.287 -0.021 0.000 0.928 40 K CB -0.099 32.388 32.500 -0.021 0.000 0.720 40 K HN 0.111 nan 8.250 nan 0.000 0.458 41 L N -0.168 121.038 121.223 -0.028 0.000 2.612 41 L HA 0.129 4.469 4.340 0.000 0.000 0.230 41 L C 0.981 177.843 176.870 -0.012 0.000 1.140 41 L CA 0.394 55.218 54.840 -0.027 0.000 0.896 41 L CB 0.088 42.114 42.059 -0.055 0.000 1.065 41 L HN 0.589 nan 8.230 nan 0.000 0.447 42 G N 0.317 109.112 108.800 -0.007 0.000 2.136 42 G HA2 -0.252 3.708 3.960 0.000 0.000 0.242 42 G HA3 -0.252 3.708 3.960 0.000 0.000 0.242 42 G C 0.037 174.946 174.900 0.014 0.000 0.989 42 G CA -0.094 45.009 45.100 0.006 0.000 0.682 42 G HN 0.241 nan 8.290 nan 0.000 0.522 43 L N -0.416 120.807 121.223 -0.001 0.000 2.358 43 L HA 0.734 5.074 4.340 0.000 0.000 0.268 43 L C -0.064 176.803 176.870 -0.005 0.000 1.032 43 L CA -1.053 53.790 54.840 0.005 0.000 0.805 43 L CB 1.365 43.410 42.059 -0.022 0.000 1.253 43 L HN -0.080 nan 8.230 nan 0.000 0.452 44 E N 1.853 122.053 120.200 0.001 0.000 2.593 44 E HA 0.360 4.710 4.350 0.000 0.000 0.232 44 E C -2.458 174.131 176.600 -0.018 0.000 1.026 44 E CA -1.570 54.824 56.400 -0.010 0.000 0.772 44 E CB 1.305 31.004 29.700 -0.002 0.000 1.310 44 E HN 0.281 nan 8.360 nan 0.000 0.413 45 P HA 0.362 nan 4.420 nan 0.000 0.287 45 P C -0.754 176.495 177.300 -0.085 0.000 1.270 45 P CA -0.717 62.351 63.100 -0.053 0.000 0.844 45 P CB 1.157 32.818 31.700 -0.065 0.000 1.068 46 K N 1.621 121.953 120.400 -0.113 0.000 2.378 46 K HA 0.641 4.961 4.320 0.000 0.000 0.252 46 K C -0.771 175.614 176.600 -0.358 0.000 0.931 46 K CA -0.790 55.358 56.287 -0.232 0.000 0.794 46 K CB 1.728 34.075 32.500 -0.256 0.000 1.181 46 K HN 0.281 nan 8.250 nan 0.000 0.425 47 I N 2.032 122.345 120.570 -0.427 0.000 2.428 47 I HA 0.255 4.425 4.170 0.000 0.000 0.296 47 I C -0.899 174.857 176.117 -0.601 0.000 0.985 47 I CA -1.126 59.950 61.300 -0.373 0.000 1.260 47 I CB 0.578 38.452 38.000 -0.210 0.000 1.389 47 I HN 0.541 nan 8.210 nan 0.000 0.484 48 Y N 4.480 124.713 120.300 -0.112 0.000 2.555 48 Y HA 0.363 4.913 4.550 0.000 0.000 0.326 48 Y C 0.955 176.810 175.900 -0.075 0.000 0.984 48 Y CA -0.708 57.339 58.100 -0.088 0.000 1.298 48 Y CB 1.083 39.478 38.460 -0.108 0.000 1.094 48 Y HN 0.422 nan 8.280 nan 0.000 0.500 49 R N 0.538 121.054 120.500 0.025 0.000 2.285 49 R HA -0.092 4.248 4.340 0.000 0.000 0.213 49 R C 0.129 176.455 176.300 0.043 0.000 1.068 49 R CA 1.325 57.432 56.100 0.012 0.000 1.004 49 R CB 0.053 30.348 30.300 -0.009 0.000 0.873 49 R HN 0.564 nan 8.270 nan 0.000 0.467 50 D N -0.387 120.058 120.400 0.075 0.000 2.957 50 D HA 0.114 4.754 4.640 0.000 0.000 0.352 50 D C -0.356 175.998 176.300 0.091 0.000 1.352 50 D CA -0.390 53.654 54.000 0.074 0.000 0.831 50 D CB 0.233 41.071 40.800 0.064 0.000 1.147 50 D HN -0.208 nan 8.370 nan 0.000 0.467 51 K N 0.281 120.749 120.400 0.115 0.000 2.258 51 K HA 0.699 5.019 4.320 0.000 0.000 0.236 51 K C -0.277 176.475 176.600 0.253 0.000 1.008 51 K CA -0.789 55.600 56.287 0.171 0.000 0.869 51 K CB 2.116 34.706 32.500 0.150 0.000 1.171 51 K HN 0.037 nan 8.250 nan 0.000 0.447 52 R N 0.256 120.936 120.500 0.299 0.000 2.725 52 R HA 0.267 4.607 4.340 0.000 0.000 0.277 52 R C -1.365 174.909 176.300 -0.043 0.000 0.987 52 R CA -0.801 55.389 56.100 0.149 0.000 0.901 52 R CB 1.082 31.393 30.300 0.019 0.000 1.207 52 R HN 0.410 nan 8.270 nan 0.000 0.463 53 Y N 3.260 123.284 120.300 -0.461 0.000 2.326 53 Y HA 0.318 4.868 4.550 0.000 0.000 0.337 53 Y C -1.899 173.703 175.900 -0.497 0.000 1.023 53 Y CA -2.770 54.802 58.100 -0.880 0.000 1.143 53 Y CB 1.445 39.401 38.460 -0.840 0.000 1.183 53 Y HN 0.463 nan 8.280 nan 0.000 0.485 54 P HA -0.212 nan 4.420 nan 0.000 0.216 54 P C 1.171 178.212 177.300 -0.431 0.000 1.157 54 P CA 2.383 65.255 63.100 -0.379 0.000 0.880 54 P CB 0.224 31.689 31.700 -0.392 0.000 0.791 55 R N -1.075 118.978 120.500 -0.745 0.000 2.200 55 R HA -0.120 4.220 4.340 0.000 0.000 0.234 55 R C 0.650 176.686 176.300 -0.440 0.000 1.127 55 R CA 1.115 56.909 56.100 -0.509 0.000 0.989 55 R CB -0.403 29.564 30.300 -0.555 0.000 0.869 55 R HN 0.351 nan 8.270 nan 0.000 0.459 56 Q N -1.259 118.170 119.800 -0.620 0.000 2.506 56 Q HA 0.052 4.392 4.340 0.000 0.000 0.380 56 Q C 0.152 175.469 176.000 -1.138 0.000 0.867 56 Q CA -0.138 54.882 55.803 -1.305 0.000 1.093 56 Q CB 0.806 28.955 28.738 -0.981 0.000 1.388 56 Q HN 0.461 nan 8.270 nan 0.000 0.400 57 H N -1.636 117.046 119.070 -0.648 0.000 2.466 57 H HA -0.232 4.324 4.556 0.000 0.000 0.297 57 H C 1.078 176.300 175.328 -0.178 0.000 1.113 57 H CA 2.055 57.930 56.048 -0.290 0.000 1.273 57 H CB -0.169 29.543 29.762 -0.083 0.000 1.371 57 H HN 0.662 nan 8.280 nan 0.000 0.528 58 W N 2.085 122.795 121.300 -0.982 0.000 3.180 58 W HA 0.202 4.862 4.660 0.000 0.000 0.254 58 W C -0.360 176.006 176.519 -0.256 0.000 1.318 58 W CA -0.135 56.793 57.345 -0.695 0.000 1.608 58 W CB -0.129 28.962 29.460 -0.616 0.000 1.124 58 W HN 0.445 nan 8.180 nan 0.000 0.694 59 E N 1.756 121.662 120.200 -0.489 0.000 2.244 59 E HA 0.326 4.676 4.350 0.000 0.000 0.260 59 E C -0.499 176.032 176.600 -0.115 0.000 0.884 59 E CA -1.168 55.117 56.400 -0.192 0.000 0.777 59 E CB 0.994 30.564 29.700 -0.217 0.000 1.197 59 E HN 0.328 nan 8.360 nan 0.000 0.416 60 I N 2.341 122.900 120.570 -0.017 0.000 2.573 60 I HA 0.040 4.210 4.170 0.000 0.000 0.295 60 I C 1.067 177.201 176.117 0.028 0.000 1.141 60 I CA -0.644 60.670 61.300 0.023 0.000 1.364 60 I CB -0.326 37.696 38.000 0.036 0.000 1.447 60 I HN 0.716 nan 8.210 nan 0.000 0.571 61 C N 3.422 122.752 119.300 0.050 0.000 2.820 61 C HA 0.693 5.153 4.460 0.000 0.000 0.323 61 C C 1.140 176.172 174.990 0.070 0.000 1.279 61 C CA 0.186 59.236 59.018 0.053 0.000 1.790 61 C CB -0.925 26.851 27.740 0.059 0.000 2.328 61 C HN 1.268 nan 8.230 nan 0.000 0.579 62 G N 0.565 109.434 108.800 0.114 0.000 2.787 62 G HA2 0.094 4.054 3.960 0.000 0.000 0.685 62 G HA3 0.094 4.054 3.960 0.000 0.000 0.685 62 G C -0.436 174.409 174.900 -0.091 0.000 1.437 62 G CA -0.087 45.036 45.100 0.040 0.000 0.872 62 G HN 2.011 nan 8.290 nan 0.000 0.566 63 C N -1.245 117.890 119.300 -0.275 0.000 3.259 63 C HA 0.922 5.382 4.460 0.000 0.000 0.328 63 C C 0.014 174.833 174.990 -0.285 0.000 1.425 63 C CA -0.649 58.056 59.018 -0.522 0.000 1.465 63 C CB 1.633 28.602 27.740 -1.286 0.000 1.890 63 C HN 1.770 nan 8.230 nan 0.000 0.450 64 V N 1.248 120.981 119.914 -0.301 0.000 2.540 64 V HA 0.604 4.724 4.120 0.000 0.000 0.302 64 V C -0.417 175.589 176.094 -0.145 0.000 1.035 64 V CA 0.129 62.331 62.300 -0.164 0.000 0.873 64 V CB 1.530 33.264 31.823 -0.149 0.000 0.992 64 V HN 1.064 nan 8.190 nan 0.000 0.428 65 E N 5.312 125.494 120.200 -0.030 0.000 2.175 65 E HA 0.707 5.057 4.350 0.000 0.000 0.278 65 E C -1.428 175.174 176.600 0.002 0.000 0.969 65 E CA -0.511 55.886 56.400 -0.006 0.000 0.796 65 E CB 1.864 31.619 29.700 0.090 0.000 1.104 65 E HN 0.512 nan 8.360 nan 0.000 0.395 66 V N 2.018 121.936 119.914 0.006 0.000 2.823 66 V HA 0.379 4.499 4.120 0.000 0.000 0.312 66 V C -0.430 175.705 176.094 0.068 0.000 1.072 66 V CA -1.125 61.190 62.300 0.025 0.000 0.937 66 V CB 1.837 33.665 31.823 0.008 0.000 1.013 66 V HN 0.785 nan 8.190 nan 0.000 0.430 67 D N 1.741 122.187 120.400 0.076 0.000 2.359 67 D HA 0.370 5.010 4.640 0.000 0.000 0.230 67 D C -1.828 174.565 176.300 0.154 0.000 1.118 67 D CA -0.031 54.023 54.000 0.090 0.000 0.844 67 D CB 1.187 42.021 40.800 0.057 0.000 1.059 67 D HN 0.659 nan 8.370 nan 0.000 0.493 68 Y N 2.259 122.563 120.300 0.006 0.000 2.470 68 Y HA 0.298 4.848 4.550 0.000 0.000 0.341 68 Y C -0.788 175.117 175.900 0.008 0.000 1.021 68 Y CA -0.874 57.229 58.100 0.006 0.000 1.025 68 Y CB 1.605 40.069 38.460 0.006 0.000 1.266 68 Y HN 0.129 nan 8.280 nan 0.000 0.448 69 K N 4.342 124.441 120.400 -0.503 0.000 3.147 69 K HA 0.512 4.832 4.320 0.000 0.000 0.214 69 K C -0.193 176.064 176.600 -0.572 0.000 1.221 69 K CA -0.159 55.899 56.287 -0.381 0.000 1.117 69 K CB 0.586 32.951 32.500 -0.226 0.000 1.278 69 K HN 0.788 nan 8.250 nan 0.000 0.479 70 G N -0.357 107.918 108.800 -0.875 0.000 2.949 70 G HA2 0.212 4.172 3.960 0.000 0.000 0.285 70 G HA3 0.212 4.172 3.960 0.000 0.000 0.285 70 G C -1.031 173.926 174.900 0.094 0.000 1.395 70 G CA -0.854 43.974 45.100 -0.454 0.000 0.901 70 G HN 0.228 nan 8.290 nan 0.000 0.519 71 N N 0.246 119.050 118.700 0.172 0.000 2.458 71 N HA 0.007 4.747 4.740 0.000 0.000 0.258 71 N C 0.883 176.527 175.510 0.222 0.000 1.219 71 N CA 0.061 53.204 53.050 0.156 0.000 0.902 71 N CB 1.523 40.068 38.487 0.096 0.000 1.076 71 N HN 0.413 nan 8.380 nan 0.000 0.455 72 K N 2.003 122.484 120.400 0.134 0.000 2.137 72 K HA -0.067 4.253 4.320 0.000 0.000 0.202 72 K C 1.810 178.424 176.600 0.023 0.000 1.052 72 K CA 0.401 56.744 56.287 0.094 0.000 0.961 72 K CB 0.009 32.544 32.500 0.060 0.000 0.741 72 K HN 0.389 nan 8.250 nan 0.000 0.452 73 L N 1.910 123.137 121.223 0.006 0.000 2.013 73 L HA -0.233 4.107 4.340 0.000 0.000 0.212 73 L C 2.295 179.159 176.870 -0.011 0.000 1.073 73 L CA 1.945 56.770 54.840 -0.025 0.000 0.753 73 L CB -0.721 41.325 42.059 -0.022 0.000 0.890 73 L HN 0.203 nan 8.230 nan 0.000 0.432 74 Q N -1.557 118.251 119.800 0.013 0.000 2.311 74 Q HA -0.127 4.213 4.340 0.000 0.000 0.203 74 Q C 1.978 177.967 176.000 -0.018 0.000 0.954 74 Q CA 0.988 56.796 55.803 0.008 0.000 0.885 74 Q CB -0.308 28.446 28.738 0.027 0.000 0.963 74 Q HN 0.439 nan 8.270 nan 0.000 0.471 75 L N -0.194 121.003 121.223 -0.043 0.000 2.083 75 L HA -0.118 4.222 4.340 0.000 0.000 0.209 75 L C 1.744 178.564 176.870 -0.084 0.000 1.083 75 L CA 1.692 56.446 54.840 -0.143 0.000 0.752 75 L CB -0.453 41.463 42.059 -0.239 0.000 0.899 75 L HN 0.374 nan 8.230 nan 0.000 0.433 76 L N -1.042 120.157 121.223 -0.040 0.000 2.056 76 L HA -0.221 4.119 4.340 0.000 0.000 0.207 76 L C 2.559 179.424 176.870 -0.009 0.000 1.078 76 L CA 1.398 56.233 54.840 -0.008 0.000 0.749 76 L CB -0.573 41.484 42.059 -0.005 0.000 0.901 76 L HN 0.253 nan 8.230 nan 0.000 0.433 77 K N 0.133 120.524 120.400 -0.015 0.000 2.057 77 K HA -0.203 4.117 4.320 0.000 0.000 0.207 77 K C 1.980 178.570 176.600 -0.016 0.000 1.049 77 K CA 1.299 57.580 56.287 -0.010 0.000 0.931 77 K CB -0.085 32.410 32.500 -0.007 0.000 0.714 77 K HN 0.269 nan 8.250 nan 0.000 0.440 78 E N 0.566 120.749 120.200 -0.029 0.000 2.160 78 E HA -0.190 4.160 4.350 0.000 0.000 0.195 78 E C 1.837 178.414 176.600 -0.039 0.000 0.991 78 E CA 1.043 57.420 56.400 -0.038 0.000 0.810 78 E CB 0.009 29.669 29.700 -0.066 0.000 0.742 78 E HN 0.300 nan 8.360 nan 0.000 0.466 79 I N -0.298 120.249 120.570 -0.039 0.000 2.400 79 I HA -0.217 3.953 4.170 0.000 0.000 0.248 79 I C 2.229 178.335 176.117 -0.019 0.000 1.109 79 I CA 0.226 61.505 61.300 -0.035 0.000 1.425 79 I CB -0.016 37.963 38.000 -0.035 0.000 1.094 79 I HN 0.237 nan 8.210 nan 0.000 0.425 80 C N 0.737 120.032 119.300 -0.009 0.000 2.425 80 C HA -0.156 4.304 4.460 0.000 0.000 0.277 80 C C 2.783 177.770 174.990 -0.005 0.000 1.280 80 C CA 0.776 59.793 59.018 -0.002 0.000 1.744 80 C CB -0.918 26.825 27.740 0.006 0.000 1.989 80 C HN 0.433 nan 8.230 nan 0.000 0.491 81 K N 0.942 121.337 120.400 -0.008 0.000 2.057 81 K HA -0.102 4.218 4.320 0.000 0.000 0.207 81 K C 1.756 178.350 176.600 -0.009 0.000 1.049 81 K CA 1.421 57.704 56.287 -0.007 0.000 0.931 81 K CB -0.192 32.303 32.500 -0.008 0.000 0.714 81 K HN 0.490 nan 8.250 nan 0.000 0.440 82 I N 0.817 121.379 120.570 -0.013 0.000 2.493 82 I HA -0.234 3.936 4.170 0.000 0.000 0.254 82 I C 2.040 178.149 176.117 -0.013 0.000 1.160 82 I CA 0.975 62.267 61.300 -0.015 0.000 1.445 82 I CB -0.177 37.811 38.000 -0.021 0.000 1.086 82 I HN 0.200 nan 8.210 nan 0.000 0.433 83 I N 0.445 121.008 120.570 -0.012 0.000 2.716 83 I HA -0.135 4.035 4.170 0.000 0.000 0.259 83 I C 2.267 178.381 176.117 -0.006 0.000 1.172 83 I CA 0.613 61.907 61.300 -0.010 0.000 1.478 83 I CB -0.255 37.740 38.000 -0.009 0.000 1.104 83 I HN 0.126 nan 8.210 nan 0.000 0.439 84 K N 1.117 121.514 120.400 -0.004 0.000 2.211 84 K HA 0.010 4.330 4.320 0.000 0.000 0.203 84 K C 1.135 177.733 176.600 -0.003 0.000 1.050 84 K CA 0.548 56.834 56.287 -0.002 0.000 0.945 84 K CB -0.462 32.038 32.500 -0.000 0.000 0.732 84 K HN 0.262 nan 8.250 nan 0.000 0.451 85 G N 2.073 110.871 108.800 -0.004 0.000 2.696 85 G HA2 0.185 4.145 3.960 0.000 0.000 0.329 85 G HA3 0.185 4.145 3.960 0.000 0.000 0.329 85 G C -0.190 174.706 174.900 -0.006 0.000 0.973 85 G CA -0.232 44.865 45.100 -0.004 0.000 1.257 85 G HN -0.121 nan 8.290 nan 0.000 0.456 86 K N 2.903 123.300 120.400 -0.005 0.000 3.098 86 K HA 0.132 4.452 4.320 0.000 0.000 0.170 86 K C 0.494 177.090 176.600 -0.006 0.000 1.106 86 K CA -0.587 55.696 56.287 -0.006 0.000 0.864 86 K CB -0.027 32.469 32.500 -0.008 0.000 1.047 86 K HN 0.744 nan 8.250 nan 0.000 0.609 87 N N 0.000 118.697 118.700 -0.005 0.000 1.763 87 N HA 0.000 4.740 4.740 0.000 0.000 0.220 87 N CA 0.000 53.047 53.050 -0.004 0.000 0.885 87 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 87 N HN 0.000 nan 8.380 nan 0.000 0.667