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 2epi_1_C DATA FIRST_RESID 4 DATA SEQUENCE MRKVVAEVSI IPLGKGASVS KYVKKAIEVF KKYDLKVETN AMGTVLEGDL DATA SEQUENCE DEILKAFKEA HSTVLNDVDR VVSSLKIDER KDKENTIERK LKAIGEL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.306 176.300 0.011 0.000 1.140 4 M CA 0.000 55.310 55.300 0.017 0.000 0.988 4 M CB 0.000 32.610 32.600 0.016 0.000 1.302 5 R N 3.557 124.063 120.500 0.010 0.000 2.423 5 R HA 0.454 4.791 4.340 -0.004 0.000 0.293 5 R C -0.764 175.536 176.300 -0.001 0.000 1.196 5 R CA -0.455 55.646 56.100 0.003 0.000 1.262 5 R CB 0.713 31.014 30.300 0.002 0.000 1.116 5 R HN 0.772 nan 8.270 nan 0.000 0.566 6 K N 3.228 123.627 120.400 -0.002 0.000 2.401 6 K HA 0.156 4.474 4.320 -0.004 0.000 0.278 6 K C -0.410 176.181 176.600 -0.015 0.000 1.018 6 K CA -0.219 56.064 56.287 -0.006 0.000 0.981 6 K CB 0.800 33.298 32.500 -0.003 0.000 0.933 6 K HN 0.399 nan 8.250 nan 0.000 0.477 7 V N 0.361 120.262 119.914 -0.023 0.000 3.206 7 V HA 0.614 4.731 4.120 -0.004 0.000 0.305 7 V C -1.125 174.944 176.094 -0.042 0.000 1.257 7 V CA -1.057 61.223 62.300 -0.034 0.000 1.057 7 V CB 1.953 33.751 31.823 -0.042 0.000 1.075 7 V HN 0.405 nan 8.190 nan 0.000 0.443 8 V N 1.281 121.165 119.914 -0.050 0.000 2.581 8 V HA 1.003 5.120 4.120 -0.004 0.000 0.303 8 V C 0.451 176.498 176.094 -0.078 0.000 1.041 8 V CA 0.380 62.645 62.300 -0.058 0.000 0.907 8 V CB 1.162 32.957 31.823 -0.048 0.000 0.994 8 V HN 1.631 nan 8.190 nan 0.000 0.442 9 A N 3.400 126.160 122.820 -0.099 0.000 2.569 9 A HA 0.909 5.227 4.320 -0.004 0.000 0.290 9 A C -1.081 176.422 177.584 -0.136 0.000 1.136 9 A CA -0.640 51.322 52.037 -0.125 0.000 0.710 9 A CB 2.071 20.977 19.000 -0.156 0.000 1.303 9 A HN 0.803 nan 8.150 nan 0.000 0.413 10 E N 0.203 120.319 120.200 -0.140 0.000 2.275 10 E HA 0.628 4.976 4.350 -0.004 0.000 0.270 10 E C -1.867 174.657 176.600 -0.128 0.000 0.882 10 E CA -0.490 55.835 56.400 -0.125 0.000 0.758 10 E CB 2.066 31.717 29.700 -0.081 0.000 1.195 10 E HN 0.501 nan 8.360 nan 0.000 0.419 11 V N 2.435 122.281 119.914 -0.113 0.000 2.914 11 V HA 0.638 4.755 4.120 -0.004 0.000 0.314 11 V C -0.823 175.324 176.094 0.087 0.000 1.084 11 V CA -0.683 61.613 62.300 -0.007 0.000 0.963 11 V CB 2.077 33.909 31.823 0.014 0.000 1.025 11 V HN 0.779 nan 8.190 nan 0.000 0.432 12 S N 2.894 118.702 115.700 0.180 0.000 2.614 12 S HA 0.788 5.255 4.470 -0.004 0.000 0.275 12 S C -1.374 173.360 174.600 0.223 0.000 1.161 12 S CA -0.573 57.730 58.200 0.173 0.000 0.969 12 S CB 1.505 64.770 63.200 0.108 0.000 1.059 12 S HN 0.408 nan 8.310 nan 0.000 0.482 13 I N 3.958 124.650 120.570 0.203 0.000 2.390 13 I HA 0.432 4.599 4.170 -0.004 0.000 0.283 13 I C -0.890 175.289 176.117 0.104 0.000 1.016 13 I CA -0.560 60.837 61.300 0.162 0.000 1.151 13 I CB 1.393 39.474 38.000 0.136 0.000 1.293 13 I HN 0.636 nan 8.210 nan 0.000 0.458 14 I N 8.708 129.326 120.570 0.081 0.000 2.355 14 I HA 0.393 4.560 4.170 -0.004 0.000 0.288 14 I C -2.305 173.804 176.117 -0.014 0.000 0.999 14 I CA -2.590 58.736 61.300 0.044 0.000 1.163 14 I CB 1.269 39.299 38.000 0.051 0.000 1.316 14 I HN 0.273 nan 8.210 nan 0.000 0.454 15 P HA 0.311 nan 4.420 nan 0.000 0.284 15 P C -0.353 176.877 177.300 -0.116 0.000 1.253 15 P CA -0.439 62.550 63.100 -0.185 0.000 0.800 15 P CB 1.791 33.220 31.700 -0.451 0.000 0.961 16 L N 2.534 123.693 121.223 -0.107 0.000 3.084 16 L HA 0.313 4.650 4.340 -0.004 0.000 0.238 16 L C 1.443 178.271 176.870 -0.070 0.000 1.327 16 L CA -0.099 54.704 54.840 -0.061 0.000 1.094 16 L CB 0.059 42.096 42.059 -0.037 0.000 1.477 16 L HN 0.551 nan 8.230 nan 0.000 0.514 17 G N -0.069 108.673 108.800 -0.096 0.000 2.754 17 G HA2 0.157 4.114 3.960 -0.004 0.000 0.210 17 G HA3 0.157 4.114 3.960 -0.004 0.000 0.210 17 G C 0.389 175.282 174.900 -0.012 0.000 2.092 17 G CA -0.330 44.727 45.100 -0.072 0.000 0.766 17 G HN 0.147 nan 8.290 nan 0.000 0.745 18 K N 0.242 120.662 120.400 0.033 0.000 2.218 18 K HA 0.252 4.569 4.320 -0.004 0.000 0.250 18 K C 1.354 177.984 176.600 0.051 0.000 1.024 18 K CA 0.144 56.471 56.287 0.065 0.000 0.842 18 K CB -0.128 32.448 32.500 0.127 0.000 1.041 18 K HN 0.338 nan 8.250 nan 0.000 0.522 19 G N 0.032 108.860 108.800 0.047 0.000 2.522 19 G HA2 0.029 3.987 3.960 -0.004 0.000 0.223 19 G HA3 0.029 3.987 3.960 -0.004 0.000 0.223 19 G C 0.885 175.812 174.900 0.044 0.000 1.565 19 G CA 0.563 45.685 45.100 0.036 0.000 1.053 19 G HN 0.612 nan 8.290 nan 0.000 0.547 20 A N -0.926 121.917 122.820 0.037 0.000 2.216 20 A HA 0.252 4.570 4.320 -0.004 0.000 0.214 20 A C 1.498 179.112 177.584 0.049 0.000 1.160 20 A CA 1.052 53.112 52.037 0.039 0.000 0.725 20 A CB -0.326 18.691 19.000 0.028 0.000 0.784 20 A HN 0.341 nan 8.150 nan 0.000 0.472 21 S N 0.392 116.125 115.700 0.054 0.000 2.485 21 S HA 0.370 4.837 4.470 -0.004 0.000 0.312 21 S C 0.414 175.075 174.600 0.100 0.000 1.102 21 S CA 0.201 58.433 58.200 0.054 0.000 1.066 21 S CB 0.674 63.894 63.200 0.034 0.000 1.102 21 S HN 0.876 nan 8.310 nan 0.000 0.519 22 V N 0.099 120.079 119.914 0.109 0.000 3.355 22 V HA 0.167 4.285 4.120 -0.004 0.000 0.330 22 V C 1.389 177.552 176.094 0.115 0.000 1.479 22 V CA 0.072 62.507 62.300 0.225 0.000 1.150 22 V CB -0.407 31.601 31.823 0.308 0.000 1.044 22 V HN 0.700 nan 8.190 nan 0.000 0.501 23 S N 0.433 116.145 115.700 0.021 0.000 2.419 23 S HA -0.251 4.217 4.470 -0.004 0.000 0.235 23 S C 1.819 176.384 174.600 -0.057 0.000 1.019 23 S CA 1.860 60.060 58.200 0.001 0.000 0.982 23 S CB -0.415 62.780 63.200 -0.009 0.000 0.789 23 S HN 0.747 nan 8.310 nan 0.000 0.490 24 K N 0.324 120.610 120.400 -0.189 0.000 2.032 24 K HA -0.160 4.157 4.320 -0.004 0.000 0.209 24 K C 1.833 178.275 176.600 -0.264 0.000 1.048 24 K CA 1.751 57.858 56.287 -0.300 0.000 0.927 24 K CB -0.378 31.806 32.500 -0.525 0.000 0.712 24 K HN 0.511 nan 8.250 nan 0.000 0.441 25 Y N 0.512 120.806 120.300 -0.010 0.000 2.242 25 Y HA -0.173 4.374 4.550 -0.004 0.000 0.291 25 Y C 2.291 178.186 175.900 -0.009 0.000 1.137 25 Y CA 0.731 58.820 58.100 -0.019 0.000 1.181 25 Y CB -0.703 37.744 38.460 -0.022 0.000 0.989 25 Y HN -0.150 nan 8.280 nan 0.000 0.527 26 V N 0.416 120.418 119.914 0.147 0.000 2.332 26 V HA -0.313 3.804 4.120 -0.004 0.000 0.248 26 V C 2.153 178.296 176.094 0.082 0.000 1.055 26 V CA 1.973 64.343 62.300 0.116 0.000 1.038 26 V CB -0.566 31.317 31.823 0.100 0.000 0.651 26 V HN 0.392 nan 8.190 nan 0.000 0.450 27 K N -0.088 120.335 120.400 0.039 0.000 2.057 27 K HA -0.144 4.174 4.320 -0.004 0.000 0.206 27 K C 2.267 178.871 176.600 0.007 0.000 1.050 27 K CA 1.184 57.485 56.287 0.023 0.000 0.935 27 K CB -0.214 32.282 32.500 -0.007 0.000 0.715 27 K HN 0.409 nan 8.250 nan 0.000 0.439 28 K N 0.640 121.036 120.400 -0.007 0.000 2.063 28 K HA -0.150 4.168 4.320 -0.004 0.000 0.208 28 K C 2.244 178.795 176.600 -0.082 0.000 1.048 28 K CA 1.377 57.647 56.287 -0.028 0.000 0.928 28 K CB -0.175 32.323 32.500 -0.002 0.000 0.713 28 K HN 0.132 nan 8.250 nan 0.000 0.442 29 A N 1.567 124.332 122.820 -0.091 0.000 1.877 29 A HA -0.151 4.167 4.320 -0.004 0.000 0.216 29 A C 2.126 179.455 177.584 -0.425 0.000 1.186 29 A CA 1.283 53.144 52.037 -0.293 0.000 0.620 29 A CB -0.607 18.322 19.000 -0.118 0.000 0.822 29 A HN 0.178 nan 8.150 nan 0.000 0.443 30 I N -0.236 120.334 120.570 -0.000 0.000 2.151 30 I HA -0.264 3.904 4.170 -0.004 0.000 0.243 30 I C 2.451 178.636 176.117 0.112 0.000 1.080 30 I CA 1.446 62.883 61.300 0.228 0.000 1.339 30 I CB -0.430 37.685 38.000 0.191 0.000 1.039 30 I HN 0.297 nan 8.210 nan 0.000 0.409 31 E N 0.505 120.715 120.200 0.018 0.000 2.110 31 E HA -0.154 4.193 4.350 -0.004 0.000 0.193 31 E C 2.432 179.036 176.600 0.007 0.000 0.988 31 E CA 1.026 57.439 56.400 0.021 0.000 0.804 31 E CB -0.459 29.241 29.700 -0.000 0.000 0.745 31 E HN 0.341 nan 8.360 nan 0.000 0.458 32 V N 1.056 120.905 119.914 -0.108 0.000 2.255 32 V HA -0.260 3.858 4.120 -0.004 0.000 0.247 32 V C 2.142 178.281 176.094 0.075 0.000 1.051 32 V CA 1.786 64.032 62.300 -0.090 0.000 1.018 32 V CB -0.660 30.996 31.823 -0.278 0.000 0.641 32 V HN 0.102 nan 8.190 nan 0.000 0.445 33 F N 0.735 120.776 119.950 0.152 0.000 2.126 33 F HA -0.173 4.352 4.527 -0.003 0.000 0.299 33 F C 2.305 178.228 175.800 0.205 0.000 1.096 33 F CA 1.379 59.464 58.000 0.142 0.000 1.255 33 F CB -0.908 38.134 39.000 0.069 0.000 0.997 33 F HN 0.093 nan 8.300 nan 0.000 0.479 34 K N 0.279 120.870 120.400 0.318 0.000 2.442 34 K HA -0.134 4.184 4.320 -0.004 0.000 0.198 34 K C 1.702 178.401 176.600 0.166 0.000 1.044 34 K CA 0.759 57.172 56.287 0.209 0.000 0.948 34 K CB -0.190 32.394 32.500 0.141 0.000 0.762 34 K HN 0.335 nan 8.250 nan 0.000 0.472 35 K N -0.220 120.290 120.400 0.183 0.000 2.296 35 K HA -0.021 4.296 4.320 -0.004 0.000 0.200 35 K C 0.272 176.856 176.600 -0.028 0.000 1.048 35 K CA 0.621 56.933 56.287 0.041 0.000 0.966 35 K CB 0.118 32.593 32.500 -0.042 0.000 0.754 35 K HN 0.029 nan 8.250 nan 0.000 0.466 36 Y N 0.995 121.341 120.300 0.077 0.000 2.334 36 Y HA 0.038 4.586 4.550 -0.003 0.000 0.325 36 Y C 0.540 176.479 175.900 0.065 0.000 1.308 36 Y CA -1.230 56.915 58.100 0.076 0.000 1.389 36 Y CB 0.425 38.949 38.460 0.107 0.000 1.328 36 Y HN -0.110 nan 8.280 nan 0.000 0.532 37 D N 1.803 122.325 120.400 0.204 0.000 2.608 37 D HA 0.281 4.919 4.640 -0.004 0.000 0.224 37 D C -1.359 175.016 176.300 0.125 0.000 1.123 37 D CA 0.390 54.465 54.000 0.124 0.000 1.030 37 D CB -0.947 39.904 40.800 0.085 0.000 1.093 37 D HN 0.375 nan 8.370 nan 0.000 0.497 38 L N 1.319 122.621 121.223 0.131 0.000 2.393 38 L HA 0.464 4.801 4.340 -0.004 0.000 0.260 38 L C 0.209 177.119 176.870 0.067 0.000 1.002 38 L CA -1.187 53.707 54.840 0.090 0.000 0.818 38 L CB 2.238 44.355 42.059 0.097 0.000 1.369 38 L HN -0.155 nan 8.230 nan 0.000 0.412 39 K N 1.498 121.918 120.400 0.033 0.000 2.234 39 K HA 0.515 4.832 4.320 -0.004 0.000 0.282 39 K C -1.109 175.496 176.600 0.008 0.000 1.039 39 K CA -0.485 55.816 56.287 0.023 0.000 0.928 39 K CB 1.783 34.288 32.500 0.008 0.000 1.039 39 K HN 0.218 nan 8.250 nan 0.000 0.470 40 V N 3.904 123.832 119.914 0.023 0.000 2.378 40 V HA 0.185 4.302 4.120 -0.004 0.000 0.288 40 V C -0.506 175.593 176.094 0.009 0.000 1.016 40 V CA -0.744 61.562 62.300 0.011 0.000 0.840 40 V CB 1.432 33.300 31.823 0.075 0.000 0.994 40 V HN 0.673 nan 8.190 nan 0.000 0.431 41 E N 2.779 122.968 120.200 -0.018 0.000 2.207 41 E HA 0.364 4.711 4.350 -0.004 0.000 0.250 41 E C -0.432 176.161 176.600 -0.011 0.000 0.890 41 E CA -0.345 56.050 56.400 -0.008 0.000 0.749 41 E CB 1.997 31.689 29.700 -0.014 0.000 1.193 41 E HN 0.566 nan 8.360 nan 0.000 0.423 42 T N 3.030 117.592 114.554 0.012 0.000 2.856 42 T HA 0.325 4.672 4.350 -0.004 0.000 0.292 42 T C 0.435 175.146 174.700 0.017 0.000 0.980 42 T CA -0.526 61.587 62.100 0.021 0.000 1.091 42 T CB 0.463 69.363 68.868 0.053 0.000 0.936 42 T HN 0.472 nan 8.240 nan 0.000 0.503 43 N N 0.882 119.591 118.700 0.014 0.000 2.815 43 N HA 0.630 5.368 4.740 -0.004 0.000 0.315 43 N C 1.002 176.524 175.510 0.021 0.000 1.320 43 N CA -0.791 52.267 53.050 0.013 0.000 0.846 43 N CB 0.443 38.932 38.487 0.004 0.000 1.344 43 N HN 0.377 nan 8.380 nan 0.000 0.593 44 A N -0.952 121.879 122.820 0.018 0.000 2.121 44 A HA 0.048 4.365 4.320 -0.004 0.000 0.218 44 A C 1.126 178.726 177.584 0.026 0.000 1.154 44 A CA 0.971 53.021 52.037 0.022 0.000 0.679 44 A CB -0.578 18.432 19.000 0.018 0.000 0.795 44 A HN 0.617 nan 8.150 nan 0.000 0.458 45 M N -1.606 118.008 119.600 0.023 0.000 2.306 45 M HA 0.279 4.757 4.480 -0.004 0.000 0.292 45 M C 0.660 176.979 176.300 0.032 0.000 1.018 45 M CA 0.856 56.172 55.300 0.027 0.000 1.007 45 M CB 0.227 32.838 32.600 0.018 0.000 1.510 45 M HN 0.401 nan 8.290 nan 0.000 0.537 46 G N -0.106 108.714 108.800 0.032 0.000 2.317 46 G HA2 0.308 4.266 3.960 -0.004 0.000 0.293 46 G HA3 0.308 4.266 3.960 -0.004 0.000 0.293 46 G C -1.576 173.333 174.900 0.015 0.000 1.287 46 G CA -0.568 44.553 45.100 0.035 0.000 0.850 46 G HN -0.062 nan 8.290 nan 0.000 0.515 47 T N 0.342 114.885 114.554 -0.017 0.000 2.812 47 T HA 0.584 4.932 4.350 -0.004 0.000 0.282 47 T C -0.153 174.456 174.700 -0.152 0.000 0.990 47 T CA -0.323 61.731 62.100 -0.077 0.000 0.960 47 T CB 1.684 70.488 68.868 -0.107 0.000 0.948 47 T HN 0.578 nan 8.240 nan 0.000 0.438 48 V N 5.262 125.107 119.914 -0.116 0.000 2.509 48 V HA 0.515 4.632 4.120 -0.004 0.000 0.284 48 V C -0.133 175.872 176.094 -0.149 0.000 1.047 48 V CA -0.543 61.686 62.300 -0.119 0.000 0.952 48 V CB 1.000 32.781 31.823 -0.071 0.000 0.988 48 V HN 0.678 nan 8.190 nan 0.000 0.469 49 L N 4.072 125.197 121.223 -0.163 0.000 2.370 49 L HA 0.705 5.042 4.340 -0.004 0.000 0.266 49 L C -0.390 176.424 176.870 -0.093 0.000 1.002 49 L CA -0.496 54.253 54.840 -0.152 0.000 0.818 49 L CB 2.266 44.186 42.059 -0.231 0.000 1.325 49 L HN 0.634 nan 8.230 nan 0.000 0.418 50 E N 1.103 121.268 120.200 -0.058 0.000 2.263 50 E HA 0.701 5.049 4.350 -0.004 0.000 0.268 50 E C -0.854 175.737 176.600 -0.015 0.000 0.884 50 E CA -0.367 56.012 56.400 -0.035 0.000 0.766 50 E CB 2.331 32.017 29.700 -0.023 0.000 1.196 50 E HN 0.788 nan 8.360 nan 0.000 0.416 51 G N 3.306 112.098 108.800 -0.012 0.000 2.333 51 G HA2 0.022 3.980 3.960 -0.004 0.000 0.288 51 G HA3 0.022 3.980 3.960 -0.004 0.000 0.288 51 G C -1.404 173.499 174.900 0.006 0.000 1.286 51 G CA -0.683 44.422 45.100 0.008 0.000 0.865 51 G HN 0.603 nan 8.290 nan 0.000 0.506 52 D N -0.580 119.834 120.400 0.023 0.000 2.455 52 D HA 0.239 4.877 4.640 -0.004 0.000 0.241 52 D C 1.717 178.023 176.300 0.010 0.000 1.138 52 D CA -0.254 53.759 54.000 0.021 0.000 0.877 52 D CB 1.088 41.913 40.800 0.040 0.000 1.187 52 D HN 0.417 nan 8.370 nan 0.000 0.451 53 L N 3.653 124.876 121.223 0.000 0.000 2.012 53 L HA -0.138 4.199 4.340 -0.004 0.000 0.210 53 L C 1.413 178.283 176.870 -0.000 0.000 1.073 53 L CA 1.881 56.713 54.840 -0.012 0.000 0.748 53 L CB -0.637 41.412 42.059 -0.016 0.000 0.891 53 L HN 0.549 nan 8.230 nan 0.000 0.431 54 D N -0.531 119.880 120.400 0.018 0.000 2.144 54 D HA -0.166 4.471 4.640 -0.004 0.000 0.199 54 D C 2.046 178.376 176.300 0.051 0.000 0.984 54 D CA 1.121 55.142 54.000 0.035 0.000 0.834 54 D CB 0.022 40.849 40.800 0.044 0.000 0.955 54 D HN 0.430 nan 8.370 nan 0.000 0.465 55 E N 0.539 120.777 120.200 0.063 0.000 2.106 55 E HA -0.077 4.271 4.350 -0.004 0.000 0.192 55 E C 2.465 179.043 176.600 -0.038 0.000 0.984 55 E CA 0.204 56.662 56.400 0.097 0.000 0.806 55 E CB -0.157 29.637 29.700 0.158 0.000 0.750 55 E HN 0.425 nan 8.360 nan 0.000 0.458 56 I N 0.652 121.203 120.570 -0.032 0.000 2.315 56 I HA -0.238 3.929 4.170 -0.004 0.000 0.248 56 I C 2.372 178.482 176.117 -0.012 0.000 1.117 56 I CA 0.678 61.943 61.300 -0.059 0.000 1.404 56 I CB -0.180 37.780 38.000 -0.066 0.000 1.071 56 I HN 0.051 nan 8.210 nan 0.000 0.419 57 L N 0.487 121.716 121.223 0.011 0.000 2.046 57 L HA -0.219 4.119 4.340 -0.004 0.000 0.208 57 L C 2.563 179.499 176.870 0.109 0.000 1.077 57 L CA 1.543 56.431 54.840 0.080 0.000 0.747 57 L CB -0.537 41.554 42.059 0.052 0.000 0.896 57 L HN 0.166 nan 8.230 nan 0.000 0.432 58 K N 0.101 120.524 120.400 0.038 0.000 2.026 58 K HA -0.158 4.160 4.320 -0.004 0.000 0.208 58 K C 2.247 178.789 176.600 -0.096 0.000 1.048 58 K CA 1.455 57.767 56.287 0.042 0.000 0.929 58 K CB -0.353 32.240 32.500 0.155 0.000 0.713 58 K HN 0.277 nan 8.250 nan 0.000 0.439 59 A N 1.268 123.816 122.820 -0.454 0.000 1.902 59 A HA -0.188 4.129 4.320 -0.004 0.000 0.217 59 A C 2.026 179.623 177.584 0.022 0.000 1.181 59 A CA 1.265 52.944 52.037 -0.597 0.000 0.623 59 A CB -0.718 17.893 19.000 -0.649 0.000 0.818 59 A HN 0.359 nan 8.150 nan 0.000 0.443 60 F N 0.847 120.815 119.950 0.030 0.000 2.095 60 F HA -0.174 4.351 4.527 -0.003 0.000 0.298 60 F C 2.186 178.040 175.800 0.090 0.000 1.104 60 F CA 2.277 60.361 58.000 0.141 0.000 1.232 60 F CB -0.292 38.741 39.000 0.056 0.000 0.987 60 F HN 0.237 nan 8.300 nan 0.000 0.475 61 K N 0.291 120.668 120.400 -0.037 0.000 2.026 61 K HA -0.254 4.063 4.320 -0.004 0.000 0.208 61 K C 2.272 178.830 176.600 -0.070 0.000 1.048 61 K CA 1.845 58.062 56.287 -0.116 0.000 0.929 61 K CB -0.454 32.054 32.500 0.013 0.000 0.713 61 K HN 0.469 nan 8.250 nan 0.000 0.439 62 E N -0.197 119.987 120.200 -0.026 0.000 2.077 62 E HA -0.190 4.158 4.350 -0.004 0.000 0.193 62 E C 1.814 178.356 176.600 -0.097 0.000 0.989 62 E CA 1.010 57.399 56.400 -0.017 0.000 0.800 62 E CB -0.107 29.639 29.700 0.077 0.000 0.746 62 E HN 0.441 nan 8.360 nan 0.000 0.452 63 A N 0.421 123.135 122.820 -0.177 0.000 1.902 63 A HA -0.250 4.068 4.320 -0.004 0.000 0.217 63 A C 1.955 179.434 177.584 -0.175 0.000 1.181 63 A CA 2.030 53.899 52.037 -0.279 0.000 0.623 63 A CB -0.959 17.736 19.000 -0.509 0.000 0.818 63 A HN 0.512 nan 8.150 nan 0.000 0.443 64 H N 0.093 118.987 119.070 -0.294 0.000 2.353 64 H HA -0.065 4.489 4.556 -0.004 0.000 0.300 64 H C 2.202 177.416 175.328 -0.189 0.000 1.090 64 H CA 2.129 58.003 56.048 -0.290 0.000 1.327 64 H CB -0.157 29.311 29.762 -0.490 0.000 1.383 64 H HN 0.383 nan 8.280 nan 0.000 0.508 65 S N -1.026 114.555 115.700 -0.199 0.000 2.368 65 S HA -0.189 4.278 4.470 -0.004 0.000 0.224 65 S C 2.229 176.726 174.600 -0.171 0.000 1.029 65 S CA 1.430 59.516 58.200 -0.190 0.000 0.988 65 S CB -0.583 62.579 63.200 -0.064 0.000 0.838 65 S HN 0.655 nan 8.310 nan 0.000 0.462 66 T N 1.643 116.119 114.554 -0.130 0.000 2.788 66 T HA -0.061 4.287 4.350 -0.004 0.000 0.268 66 T C 1.687 176.335 174.700 -0.087 0.000 1.044 66 T CA 1.207 63.252 62.100 -0.091 0.000 1.139 66 T CB -0.304 68.518 68.868 -0.077 0.000 0.867 66 T HN 0.172 nan 8.240 nan 0.000 0.454 67 V N 1.331 121.167 119.914 -0.131 0.000 2.488 67 V HA 0.014 4.132 4.120 -0.004 0.000 0.246 67 V C 2.449 178.410 176.094 -0.222 0.000 1.046 67 V CA 1.248 63.474 62.300 -0.123 0.000 1.053 67 V CB -0.508 31.230 31.823 -0.141 0.000 0.679 67 V HN 0.425 nan 8.190 nan 0.000 0.458 68 L N 1.146 122.194 121.223 -0.292 0.000 2.201 68 L HA -0.088 4.249 4.340 -0.004 0.000 0.212 68 L C 1.998 178.764 176.870 -0.173 0.000 1.105 68 L CA 1.903 56.572 54.840 -0.285 0.000 0.775 68 L CB -1.113 40.718 42.059 -0.381 0.000 0.913 68 L HN 0.407 nan 8.230 nan 0.000 0.440 69 N N -0.471 118.152 118.700 -0.129 0.000 2.289 69 N HA -0.187 4.550 4.740 -0.004 0.000 0.184 69 N C 1.165 176.645 175.510 -0.050 0.000 1.016 69 N CA 1.708 54.714 53.050 -0.074 0.000 0.872 69 N CB -0.034 38.423 38.487 -0.050 0.000 0.973 69 N HN 0.431 nan 8.380 nan 0.000 0.433 70 D N -0.812 119.561 120.400 -0.045 0.000 2.367 70 D HA 0.066 4.704 4.640 -0.004 0.000 0.207 70 D C 0.526 176.792 176.300 -0.057 0.000 1.034 70 D CA 0.273 54.275 54.000 0.004 0.000 0.861 70 D CB 0.474 41.368 40.800 0.157 0.000 0.943 70 D HN 0.250 nan 8.370 nan 0.000 0.515 71 V N -2.126 117.696 119.914 -0.154 0.000 3.164 71 V HA 0.446 4.563 4.120 -0.004 0.000 0.313 71 V C 0.350 176.366 176.094 -0.130 0.000 1.188 71 V CA -0.749 61.446 62.300 -0.174 0.000 1.058 71 V CB 2.308 33.939 31.823 -0.320 0.000 1.110 71 V HN -0.349 nan 8.190 nan 0.000 0.453 72 D N -0.015 120.322 120.400 -0.106 0.000 2.271 72 D HA 0.152 4.789 4.640 -0.004 0.000 0.206 72 D C 0.721 176.975 176.300 -0.077 0.000 0.967 72 D CA 1.017 54.972 54.000 -0.076 0.000 0.867 72 D CB 0.589 41.358 40.800 -0.051 0.000 0.960 72 D HN 0.588 nan 8.370 nan 0.000 0.509 73 R N 0.051 120.494 120.500 -0.095 0.000 2.626 73 R HA 0.477 4.815 4.340 -0.004 0.000 0.274 73 R C -2.029 174.214 176.300 -0.095 0.000 1.031 73 R CA -0.467 55.589 56.100 -0.073 0.000 0.898 73 R CB 2.044 32.319 30.300 -0.041 0.000 1.222 73 R HN -0.261 nan 8.270 nan 0.000 0.455 74 V N 3.516 123.394 119.914 -0.059 0.000 2.808 74 V HA 0.460 4.578 4.120 -0.004 0.000 0.308 74 V C -0.938 175.215 176.094 0.098 0.000 1.099 74 V CA -0.843 61.432 62.300 -0.041 0.000 0.920 74 V CB 2.220 33.929 31.823 -0.190 0.000 1.014 74 V HN 0.513 nan 8.190 nan 0.000 0.425 75 V N 3.065 123.030 119.914 0.085 0.000 2.350 75 V HA 0.539 4.656 4.120 -0.004 0.000 0.285 75 V C -0.024 176.151 176.094 0.135 0.000 1.014 75 V CA -0.146 62.215 62.300 0.102 0.000 0.831 75 V CB 1.643 33.503 31.823 0.062 0.000 1.000 75 V HN 0.926 nan 8.190 nan 0.000 0.433 76 S N 2.949 118.748 115.700 0.164 0.000 2.501 76 S HA 0.716 5.183 4.470 -0.004 0.000 0.301 76 S C -0.218 174.575 174.600 0.321 0.000 1.096 76 S CA -0.621 57.719 58.200 0.233 0.000 1.063 76 S CB 1.877 65.157 63.200 0.134 0.000 1.042 76 S HN 0.673 nan 8.310 nan 0.000 0.494 77 S N 1.869 117.769 115.700 0.333 0.000 2.500 77 S HA 0.690 5.158 4.470 -0.004 0.000 0.301 77 S C -1.307 173.298 174.600 0.007 0.000 1.092 77 S CA -0.628 57.668 58.200 0.160 0.000 1.030 77 S CB 1.321 64.565 63.200 0.074 0.000 1.031 77 S HN 0.557 nan 8.310 nan 0.000 0.483 78 L N 3.137 124.167 121.223 -0.322 0.000 2.406 78 L HA 0.640 4.978 4.340 -0.004 0.000 0.272 78 L C -0.917 175.758 176.870 -0.325 0.000 0.980 78 L CA -0.274 54.220 54.840 -0.577 0.000 0.831 78 L CB 1.383 42.632 42.059 -1.350 0.000 1.253 78 L HN 0.638 nan 8.230 nan 0.000 0.406 79 K N 5.926 126.189 120.400 -0.229 0.000 2.413 79 K HA 0.597 4.915 4.320 -0.004 0.000 0.257 79 K C -1.478 175.032 176.600 -0.149 0.000 0.946 79 K CA -0.689 55.505 56.287 -0.156 0.000 0.823 79 K CB 1.164 33.601 32.500 -0.104 0.000 1.109 79 K HN 0.585 nan 8.250 nan 0.000 0.427 80 I N 3.127 123.619 120.570 -0.130 0.000 2.377 80 I HA 0.247 4.415 4.170 -0.004 0.000 0.293 80 I C -0.540 175.530 176.117 -0.078 0.000 0.987 80 I CA -0.520 60.715 61.300 -0.108 0.000 1.185 80 I CB 1.546 39.483 38.000 -0.106 0.000 1.341 80 I HN 0.692 nan 8.210 nan 0.000 0.455 81 D N 5.978 126.338 120.400 -0.067 0.000 2.471 81 D HA 0.306 4.943 4.640 -0.004 0.000 0.245 81 D C -0.751 175.523 176.300 -0.044 0.000 1.116 81 D CA -0.159 53.810 54.000 -0.051 0.000 0.853 81 D CB 1.387 42.159 40.800 -0.048 0.000 1.123 81 D HN 0.627 nan 8.370 nan 0.000 0.540 82 E N 3.482 123.659 120.200 -0.038 0.000 2.272 82 E HA 0.509 4.857 4.350 -0.004 0.000 0.269 82 E C -0.852 175.733 176.600 -0.025 0.000 0.877 82 E CA -0.838 55.544 56.400 -0.031 0.000 0.755 82 E CB 1.725 31.406 29.700 -0.031 0.000 1.192 82 E HN 0.477 nan 8.360 nan 0.000 0.422 83 R N 2.523 123.011 120.500 -0.021 0.000 2.795 83 R HA 0.420 4.758 4.340 -0.004 0.000 0.275 83 R C -0.106 176.185 176.300 -0.014 0.000 0.981 83 R CA -0.849 55.240 56.100 -0.017 0.000 0.917 83 R CB 1.269 31.559 30.300 -0.016 0.000 1.202 83 R HN 0.535 nan 8.270 nan 0.000 0.469 84 K N -0.135 120.258 120.400 -0.012 0.000 2.358 84 K HA 0.060 4.377 4.320 -0.004 0.000 0.200 84 K C -0.013 176.583 176.600 -0.008 0.000 1.030 84 K CA 0.251 56.532 56.287 -0.009 0.000 1.097 84 K CB 0.425 32.920 32.500 -0.009 0.000 0.862 84 K HN 0.702 nan 8.250 nan 0.000 0.534 85 D N 1.089 121.484 120.400 -0.008 0.000 2.366 85 D HA 0.052 4.689 4.640 -0.004 0.000 0.205 85 D C 0.030 176.326 176.300 -0.007 0.000 1.022 85 D CA 0.159 54.155 54.000 -0.007 0.000 0.868 85 D CB 0.394 41.190 40.800 -0.007 0.000 0.953 85 D HN 0.085 nan 8.370 nan 0.000 0.514 86 K N 0.337 120.732 120.400 -0.008 0.000 2.509 86 K HA 0.246 4.563 4.320 -0.004 0.000 0.266 86 K C -0.687 175.908 176.600 -0.008 0.000 0.987 86 K CA -0.891 55.392 56.287 -0.008 0.000 0.868 86 K CB 2.424 34.919 32.500 -0.008 0.000 1.421 86 K HN 0.036 nan 8.250 nan 0.000 0.444 87 E N 1.038 121.234 120.200 -0.007 0.000 2.392 87 E HA 0.039 4.387 4.350 -0.004 0.000 0.264 87 E C -0.606 175.988 176.600 -0.010 0.000 1.024 87 E CA -0.239 56.156 56.400 -0.008 0.000 0.903 87 E CB 0.306 30.003 29.700 -0.006 0.000 0.963 87 E HN 0.269 nan 8.360 nan 0.000 0.432 88 N N 3.310 122.003 118.700 -0.012 0.000 3.034 88 N HA 0.056 4.794 4.740 -0.004 0.000 0.265 88 N C -0.849 174.652 175.510 -0.016 0.000 1.166 88 N CA 0.076 53.117 53.050 -0.016 0.000 1.081 88 N CB 0.753 39.229 38.487 -0.018 0.000 1.378 88 N HN 0.644 nan 8.380 nan 0.000 0.520 89 T N -2.852 111.694 114.554 -0.015 0.000 2.907 89 T HA 0.488 4.835 4.350 -0.004 0.000 0.292 89 T C 1.496 176.187 174.700 -0.016 0.000 1.043 89 T CA -0.768 61.324 62.100 -0.014 0.000 1.003 89 T CB 1.312 70.175 68.868 -0.009 0.000 1.084 89 T HN 0.044 nan 8.240 nan 0.000 0.483 90 I N 0.592 121.152 120.570 -0.017 0.000 2.252 90 I HA -0.084 4.083 4.170 -0.004 0.000 0.245 90 I C 2.800 178.909 176.117 -0.013 0.000 1.102 90 I CA 1.334 62.623 61.300 -0.018 0.000 1.385 90 I CB -0.237 37.752 38.000 -0.019 0.000 1.064 90 I HN 0.894 nan 8.210 nan 0.000 0.414 91 E N 1.307 121.501 120.200 -0.010 0.000 2.049 91 E HA -0.310 4.038 4.350 -0.004 0.000 0.198 91 E C 2.418 179.014 176.600 -0.007 0.000 1.007 91 E CA 1.526 57.922 56.400 -0.007 0.000 0.809 91 E CB -0.065 29.633 29.700 -0.004 0.000 0.749 91 E HN 0.274 nan 8.360 nan 0.000 0.450 92 R N 0.507 121.002 120.500 -0.008 0.000 2.081 92 R HA -0.146 4.192 4.340 -0.004 0.000 0.235 92 R C 2.283 178.577 176.300 -0.010 0.000 1.131 92 R CA 1.651 57.746 56.100 -0.008 0.000 0.960 92 R CB -0.008 30.287 30.300 -0.008 0.000 0.856 92 R HN 0.068 nan 8.270 nan 0.000 0.436 93 K N 0.346 120.738 120.400 -0.012 0.000 2.032 93 K HA -0.159 4.159 4.320 -0.004 0.000 0.209 93 K C 2.184 178.777 176.600 -0.012 0.000 1.048 93 K CA 1.555 57.833 56.287 -0.014 0.000 0.927 93 K CB -0.192 32.297 32.500 -0.018 0.000 0.712 93 K HN 0.243 nan 8.250 nan 0.000 0.441 94 L N 0.905 122.122 121.223 -0.011 0.000 2.056 94 L HA -0.165 4.172 4.340 -0.004 0.000 0.207 94 L C 2.622 179.487 176.870 -0.007 0.000 1.078 94 L CA 1.192 56.026 54.840 -0.009 0.000 0.749 94 L CB -0.330 41.724 42.059 -0.008 0.000 0.901 94 L HN 0.160 nan 8.230 nan 0.000 0.433 95 K N 0.344 120.740 120.400 -0.007 0.000 2.097 95 K HA -0.170 4.147 4.320 -0.004 0.000 0.206 95 K C 2.142 178.739 176.600 -0.006 0.000 1.049 95 K CA 1.234 57.518 56.287 -0.005 0.000 0.933 95 K CB -0.092 32.405 32.500 -0.005 0.000 0.717 95 K HN 0.267 nan 8.250 nan 0.000 0.442 96 A N 1.419 124.235 122.820 -0.007 0.000 1.978 96 A HA -0.131 4.187 4.320 -0.004 0.000 0.220 96 A C 1.877 179.457 177.584 -0.007 0.000 1.170 96 A CA 1.684 53.717 52.037 -0.007 0.000 0.636 96 A CB -0.682 18.313 19.000 -0.008 0.000 0.810 96 A HN 0.580 nan 8.150 nan 0.000 0.448 97 I N -4.950 115.616 120.570 -0.007 0.000 3.941 97 I HA 0.500 4.668 4.170 -0.004 0.000 0.335 97 I C 0.977 177.090 176.117 -0.005 0.000 1.402 97 I CA 0.277 61.573 61.300 -0.006 0.000 1.112 97 I CB -0.318 37.678 38.000 -0.007 0.000 1.043 97 I HN 0.287 nan 8.210 nan 0.000 0.395 98 G N 2.431 111.229 108.800 -0.005 0.000 2.314 98 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.292 98 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.292 98 G C 0.189 175.087 174.900 -0.004 0.000 1.059 98 G CA 0.363 45.461 45.100 -0.004 0.000 0.982 98 G HN 0.583 nan 8.290 nan 0.000 0.505 99 E N -1.348 118.850 120.200 -0.004 0.000 2.758 99 E HA 0.240 4.588 4.350 -0.004 0.000 0.215 99 E C 1.009 177.606 176.600 -0.004 0.000 0.985 99 E CA -0.431 55.966 56.400 -0.004 0.000 1.102 99 E CB 0.581 30.278 29.700 -0.005 0.000 1.042 99 E HN 0.531 nan 8.360 nan 0.000 0.480 100 L N 0.000 121.221 121.223 -0.003 0.000 2.949 100 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 100 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 100 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 100 L HN 0.000 nan 8.230 nan 0.000 0.502