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 1twb_1_A DATA FIRST_RESID 5 DATA SEQUENCE SSPKRPYLLR AYYDWLVDNS FTPYLVVDAT YLGVNVPVEC VKDGQIVLNL DATA SEQUENCE SASATGNLQL TNDFIQFNAR FKGVSRELYI PMGAALAIYA RENGDGVMFE DATA SEQUENCE PEEIYD 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.576 174.600 -0.040 0.000 1.055 5 S CA 0.000 58.179 58.200 -0.035 0.000 1.107 5 S CB 0.000 63.174 63.200 -0.044 0.000 0.593 6 S N 1.568 117.251 115.700 -0.028 0.000 2.580 6 S HA 0.554 5.024 4.470 -0.000 0.000 0.266 6 S C -2.440 172.143 174.600 -0.029 0.000 1.354 6 S CA -0.502 57.688 58.200 -0.016 0.000 1.008 6 S CB -1.019 62.206 63.200 0.042 0.000 0.898 6 S HN 0.675 nan 8.310 nan 0.000 0.555 7 P HA 0.302 nan 4.420 nan 0.000 0.272 7 P C -0.002 177.352 177.300 0.090 0.000 1.223 7 P CA -0.534 62.536 63.100 -0.051 0.000 0.784 7 P CB 0.435 32.024 31.700 -0.185 0.000 0.923 8 K N 1.200 121.652 120.400 0.085 0.000 2.314 8 K HA 0.016 4.336 4.320 -0.000 0.000 0.198 8 K C 1.958 178.676 176.600 0.196 0.000 1.045 8 K CA 0.164 56.538 56.287 0.145 0.000 0.988 8 K CB 0.036 32.581 32.500 0.075 0.000 0.783 8 K HN 0.314 nan 8.250 nan 0.000 0.484 9 R N 1.822 122.384 120.500 0.103 0.000 2.133 9 R HA -0.153 4.187 4.340 -0.000 0.000 0.245 9 R C -0.872 175.301 176.300 -0.211 0.000 1.137 9 R CA 2.049 58.075 56.100 -0.124 0.000 0.947 9 R CB -0.969 29.236 30.300 -0.158 0.000 0.865 9 R HN 0.097 nan 8.270 nan 0.000 0.437 10 P HA -0.162 nan 4.420 nan 0.000 0.217 10 P C 0.723 177.908 177.300 -0.191 0.000 1.150 10 P CA 1.490 64.465 63.100 -0.208 0.000 0.832 10 P CB -0.189 31.356 31.700 -0.258 0.000 0.787 11 Y N 0.110 120.401 120.300 -0.015 0.000 2.200 11 Y HA -0.071 4.479 4.550 -0.000 0.000 0.290 11 Y C 2.741 178.699 175.900 0.096 0.000 1.137 11 Y CA 0.979 59.097 58.100 0.031 0.000 1.163 11 Y CB -1.338 37.139 38.460 0.029 0.000 0.988 11 Y HN -0.202 nan 8.280 nan 0.000 0.518 12 L N -1.025 120.368 121.223 0.284 0.000 2.156 12 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 12 L C 2.318 179.484 176.870 0.494 0.000 1.095 12 L CA 0.619 55.693 54.840 0.390 0.000 0.770 12 L CB -0.550 41.771 42.059 0.437 0.000 0.914 12 L HN 0.260 nan 8.230 nan 0.000 0.439 13 L N 0.102 121.505 121.223 0.301 0.000 2.046 13 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 13 L C 2.710 179.773 176.870 0.322 0.000 1.077 13 L CA 1.733 56.792 54.840 0.366 0.000 0.747 13 L CB -0.458 41.622 42.059 0.035 0.000 0.896 13 L HN 0.077 nan 8.230 nan 0.000 0.432 14 R N -0.575 120.029 120.500 0.175 0.000 2.092 14 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 14 R C 2.268 178.715 176.300 0.245 0.000 1.119 14 R CA 1.109 57.304 56.100 0.158 0.000 0.970 14 R CB -0.604 29.711 30.300 0.025 0.000 0.864 14 R HN 0.545 nan 8.270 nan 0.000 0.440 15 A N 0.478 123.440 122.820 0.236 0.000 1.883 15 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 15 A C 1.836 179.524 177.584 0.173 0.000 1.186 15 A CA 1.273 53.411 52.037 0.169 0.000 0.624 15 A CB -0.749 18.317 19.000 0.110 0.000 0.822 15 A HN 0.309 nan 8.150 nan 0.000 0.444 16 Y N -2.273 118.178 120.300 0.253 0.000 2.242 16 Y HA -0.182 4.368 4.550 -0.000 0.000 0.291 16 Y C 2.304 178.399 175.900 0.324 0.000 1.137 16 Y CA 1.693 59.966 58.100 0.287 0.000 1.181 16 Y CB -0.565 38.026 38.460 0.218 0.000 0.989 16 Y HN 0.518 nan 8.280 nan 0.000 0.527 17 Y N 1.194 121.685 120.300 0.318 0.000 2.114 17 Y HA -0.288 4.262 4.550 -0.000 0.000 0.284 17 Y C 2.008 178.003 175.900 0.159 0.000 1.143 17 Y CA 2.010 60.231 58.100 0.201 0.000 1.135 17 Y CB -0.409 38.126 38.460 0.124 0.000 0.980 17 Y HN 0.073 nan 8.280 nan 0.000 0.499 18 D N -0.740 119.819 120.400 0.265 0.000 2.117 18 D HA -0.231 4.409 4.640 -0.000 0.000 0.197 18 D C 1.794 178.137 176.300 0.071 0.000 0.987 18 D CA 1.497 55.578 54.000 0.135 0.000 0.829 18 D CB -1.033 39.870 40.800 0.173 0.000 0.961 18 D HN 0.606 nan 8.370 nan 0.000 0.460 19 W N 1.713 123.000 121.300 -0.022 0.000 2.335 19 W HA -0.139 4.520 4.660 -0.000 0.000 0.311 19 W C 2.047 178.573 176.519 0.012 0.000 1.213 19 W CA 1.200 58.524 57.345 -0.035 0.000 1.274 19 W CB -0.480 28.921 29.460 -0.099 0.000 1.148 19 W HN -0.091 nan 8.180 nan 0.000 0.498 20 L N -0.431 120.836 121.223 0.074 0.000 1.994 20 L HA -0.281 4.059 4.340 -0.000 0.000 0.208 20 L C 2.378 179.110 176.870 -0.230 0.000 1.071 20 L CA 1.605 56.418 54.840 -0.045 0.000 0.745 20 L CB -1.447 40.668 42.059 0.093 0.000 0.892 20 L HN -0.148 nan 8.230 nan 0.000 0.431 21 V N -0.157 119.579 119.914 -0.295 0.000 2.332 21 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 21 V C 2.021 177.942 176.094 -0.289 0.000 1.055 21 V CA 1.975 64.088 62.300 -0.312 0.000 1.038 21 V CB -0.558 31.049 31.823 -0.361 0.000 0.651 21 V HN 0.453 nan 8.190 nan 0.000 0.450 22 D N 0.122 120.355 120.400 -0.278 0.000 2.219 22 D HA -0.099 4.541 4.640 -0.000 0.000 0.205 22 D C 1.420 177.485 176.300 -0.391 0.000 0.970 22 D CA 1.020 54.861 54.000 -0.266 0.000 0.851 22 D CB -0.420 40.268 40.800 -0.188 0.000 0.943 22 D HN 0.490 nan 8.370 nan 0.000 0.488 23 N N -0.371 117.967 118.700 -0.603 0.000 2.327 23 N HA 0.087 4.827 4.740 -0.000 0.000 0.231 23 N C -0.390 174.489 175.510 -1.052 0.000 1.130 23 N CA -0.010 52.547 53.050 -0.821 0.000 0.845 23 N CB 0.542 38.371 38.487 -1.097 0.000 1.073 23 N HN -0.242 nan 8.380 nan 0.000 0.496 24 S N -0.700 114.597 115.700 -0.672 0.000 3.476 24 S HA -0.210 4.259 4.470 -0.000 0.000 0.309 24 S C -0.093 174.193 174.600 -0.522 0.000 1.222 24 S CA 0.638 58.516 58.200 -0.538 0.000 0.922 24 S CB -1.976 60.940 63.200 -0.472 0.000 1.023 24 S HN 0.411 nan 8.310 nan 0.000 0.591 25 F N 0.668 120.465 119.950 -0.256 0.000 2.450 25 F HA 0.486 5.013 4.527 -0.000 0.000 0.328 25 F C 1.085 176.758 175.800 -0.212 0.000 1.068 25 F CA -0.966 56.900 58.000 -0.224 0.000 1.007 25 F CB 1.061 39.918 39.000 -0.239 0.000 1.251 25 F HN -0.146 nan 8.300 nan 0.000 0.492 26 T N 3.602 118.169 114.554 0.022 0.000 2.753 26 T HA 0.244 4.593 4.350 -0.000 0.000 0.297 26 T C -2.639 172.003 174.700 -0.097 0.000 0.981 26 T CA -1.463 60.599 62.100 -0.065 0.000 0.956 26 T CB 0.792 69.605 68.868 -0.091 0.000 0.936 26 T HN 0.182 nan 8.240 nan 0.000 0.463 27 P HA 0.198 nan 4.420 nan 0.000 0.276 27 P C -1.296 176.088 177.300 0.140 0.000 1.253 27 P CA -0.419 62.666 63.100 -0.026 0.000 0.766 27 P CB 0.450 32.090 31.700 -0.101 0.000 0.845 28 Y N 2.839 122.928 120.300 -0.352 0.000 2.352 28 Y HA 0.434 4.984 4.550 -0.000 0.000 0.339 28 Y C 0.349 176.029 175.900 -0.367 0.000 0.992 28 Y CA -1.426 56.419 58.100 -0.425 0.000 1.100 28 Y CB 1.815 39.840 38.460 -0.726 0.000 1.192 28 Y HN 0.250 nan 8.280 nan 0.000 0.458 29 L N 3.886 125.074 121.223 -0.058 0.000 2.317 29 L HA 0.735 5.075 4.340 -0.000 0.000 0.281 29 L C -1.204 175.706 176.870 0.068 0.000 1.024 29 L CA -0.620 54.236 54.840 0.027 0.000 0.810 29 L CB 1.441 43.536 42.059 0.059 0.000 1.240 29 L HN 0.338 nan 8.230 nan 0.000 0.427 30 V N 5.782 125.772 119.914 0.126 0.000 2.370 30 V HA 0.531 4.651 4.120 -0.000 0.000 0.283 30 V C -0.275 175.876 176.094 0.094 0.000 1.023 30 V CA -0.584 61.797 62.300 0.135 0.000 0.857 30 V CB 1.482 33.410 31.823 0.174 0.000 0.985 30 V HN 0.556 nan 8.190 nan 0.000 0.443 31 V N 3.147 123.105 119.914 0.074 0.000 2.628 31 V HA 0.404 4.524 4.120 -0.000 0.000 0.306 31 V C -0.262 175.856 176.094 0.041 0.000 1.045 31 V CA -0.729 61.598 62.300 0.046 0.000 0.905 31 V CB 2.218 34.072 31.823 0.051 0.000 0.997 31 V HN 0.876 nan 8.190 nan 0.000 0.436 32 D N 3.062 123.474 120.400 0.020 0.000 2.374 32 D HA 0.322 4.962 4.640 -0.000 0.000 0.240 32 D C 0.958 177.308 176.300 0.083 0.000 1.229 32 D CA 0.180 54.211 54.000 0.052 0.000 0.895 32 D CB 1.652 42.484 40.800 0.055 0.000 1.046 32 D HN 0.636 nan 8.370 nan 0.000 0.498 33 A N 3.007 125.869 122.820 0.070 0.000 2.070 33 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 33 A C 1.984 179.614 177.584 0.076 0.000 1.159 33 A CA 1.846 53.922 52.037 0.065 0.000 0.656 33 A CB -0.501 18.526 19.000 0.044 0.000 0.800 33 A HN 0.636 nan 8.150 nan 0.000 0.453 34 T N -4.644 109.964 114.554 0.090 0.000 3.067 34 T HA 0.056 4.406 4.350 -0.000 0.000 0.257 34 T C 0.686 175.446 174.700 0.101 0.000 1.105 34 T CA -0.030 62.117 62.100 0.077 0.000 1.104 34 T CB -0.499 68.406 68.868 0.062 0.000 0.925 34 T HN 0.285 nan 8.240 nan 0.000 0.498 35 Y N 2.018 122.327 120.300 0.014 0.000 2.712 35 Y HA 0.319 4.869 4.550 -0.000 0.000 0.333 35 Y C 0.491 176.404 175.900 0.023 0.000 1.225 35 Y CA -1.629 56.481 58.100 0.017 0.000 1.499 35 Y CB 0.250 38.713 38.460 0.005 0.000 1.288 35 Y HN 0.206 nan 8.280 nan 0.000 0.575 36 L N 5.958 127.017 121.223 -0.274 0.000 2.540 36 L HA 0.253 4.593 4.340 -0.000 0.000 0.276 36 L C 1.107 178.006 176.870 0.048 0.000 1.212 36 L CA 1.511 56.275 54.840 -0.128 0.000 0.893 36 L CB 0.174 42.105 42.059 -0.213 0.000 1.138 36 L HN 0.941 nan 8.230 nan 0.000 0.491 37 G N 2.860 111.701 108.800 0.070 0.000 2.195 37 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.246 37 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.246 37 G C 0.242 175.256 174.900 0.190 0.000 0.984 37 G CA -0.030 45.151 45.100 0.135 0.000 0.633 37 G HN 0.744 nan 8.290 nan 0.000 0.525 38 V N 1.670 121.679 119.914 0.159 0.000 2.540 38 V HA 0.314 4.434 4.120 -0.000 0.000 0.297 38 V C 0.511 176.656 176.094 0.085 0.000 1.024 38 V CA 0.533 62.909 62.300 0.127 0.000 1.105 38 V CB 1.350 33.234 31.823 0.102 0.000 0.938 38 V HN 0.440 nan 8.190 nan 0.000 0.482 39 N N 4.834 123.586 118.700 0.086 0.000 2.682 39 N HA 0.477 5.217 4.740 -0.000 0.000 0.252 39 N C -0.994 174.491 175.510 -0.042 0.000 1.081 39 N CA -0.222 52.841 53.050 0.022 0.000 0.844 39 N CB 1.523 40.032 38.487 0.038 0.000 1.167 39 N HN 0.569 nan 8.380 nan 0.000 0.523 40 V N 0.845 120.715 119.914 -0.073 0.000 3.114 40 V HA 0.771 4.891 4.120 -0.000 0.000 0.308 40 V C -2.631 173.351 176.094 -0.186 0.000 1.168 40 V CA -2.167 60.047 62.300 -0.142 0.000 1.015 40 V CB 1.432 33.204 31.823 -0.085 0.000 1.050 40 V HN 0.211 nan 8.190 nan 0.000 0.433 41 P HA 0.161 nan 4.420 nan 0.000 0.262 41 P C 1.213 178.404 177.300 -0.182 0.000 1.182 41 P CA 0.372 63.282 63.100 -0.317 0.000 0.761 41 P CB 0.894 32.237 31.700 -0.594 0.000 0.795 42 V N 2.413 122.255 119.914 -0.119 0.000 2.380 42 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 42 V C 1.744 177.809 176.094 -0.048 0.000 1.063 42 V CA 1.930 64.190 62.300 -0.067 0.000 1.055 42 V CB -1.368 30.426 31.823 -0.049 0.000 0.657 42 V HN 0.584 nan 8.190 nan 0.000 0.455 43 E N 0.068 120.235 120.200 -0.055 0.000 2.396 43 E HA -0.189 4.161 4.350 -0.000 0.000 0.200 43 E C 2.005 178.608 176.600 0.005 0.000 1.023 43 E CA 1.576 57.965 56.400 -0.018 0.000 0.857 43 E CB -1.067 28.629 29.700 -0.008 0.000 0.775 43 E HN 0.709 nan 8.360 nan 0.000 0.525 44 C N 1.068 120.360 119.300 -0.013 0.000 2.533 44 C HA 0.131 4.591 4.460 -0.000 0.000 0.272 44 C C 1.155 176.163 174.990 0.030 0.000 1.371 44 C CA -0.437 58.599 59.018 0.029 0.000 1.758 44 C CB -0.279 27.475 27.740 0.024 0.000 1.972 44 C HN 0.116 nan 8.230 nan 0.000 0.522 45 V N 3.189 123.110 119.914 0.012 0.000 2.521 45 V HA 0.274 4.394 4.120 -0.000 0.000 0.286 45 V C -0.184 175.924 176.094 0.024 0.000 1.034 45 V CA 0.769 63.081 62.300 0.019 0.000 1.045 45 V CB 0.306 32.136 31.823 0.010 0.000 0.974 45 V HN 0.316 nan 8.190 nan 0.000 0.480 46 K N 3.108 123.527 120.400 0.031 0.000 2.581 46 K HA 0.318 4.638 4.320 -0.000 0.000 0.249 46 K C -0.588 176.030 176.600 0.031 0.000 0.966 46 K CA -0.679 55.626 56.287 0.030 0.000 0.811 46 K CB 1.648 34.170 32.500 0.036 0.000 1.223 46 K HN 0.678 nan 8.250 nan 0.000 0.438 47 D N 1.364 121.780 120.400 0.026 0.000 2.837 47 D HA -0.179 4.461 4.640 -0.000 0.000 0.230 47 D C 0.791 177.109 176.300 0.029 0.000 1.152 47 D CA 1.990 56.005 54.000 0.025 0.000 0.736 47 D CB -1.220 39.596 40.800 0.026 0.000 1.084 47 D HN 1.013 nan 8.370 nan 0.000 0.429 48 G N -1.015 107.802 108.800 0.029 0.000 2.155 48 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.257 48 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.257 48 G C 0.188 175.113 174.900 0.042 0.000 0.983 48 G CA 0.843 45.964 45.100 0.034 0.000 0.676 48 G HN 0.559 nan 8.290 nan 0.000 0.528 49 Q N -1.321 118.504 119.800 0.042 0.000 2.528 49 Q HA 0.815 5.155 4.340 -0.000 0.000 0.289 49 Q C -0.661 175.370 176.000 0.052 0.000 1.091 49 Q CA -0.961 54.872 55.803 0.049 0.000 0.797 49 Q CB 2.208 30.977 28.738 0.052 0.000 1.466 49 Q HN 0.315 nan 8.270 nan 0.000 0.436 50 I N 0.551 121.157 120.570 0.059 0.000 2.619 50 I HA 0.432 4.602 4.170 -0.000 0.000 0.292 50 I C -1.100 175.059 176.117 0.070 0.000 1.100 50 I CA -0.930 60.408 61.300 0.064 0.000 1.043 50 I CB 2.328 40.366 38.000 0.064 0.000 1.239 50 I HN 0.205 nan 8.210 nan 0.000 0.420 51 V N 6.726 126.674 119.914 0.057 0.000 2.448 51 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 51 V C -0.369 175.680 176.094 -0.075 0.000 1.025 51 V CA -0.452 61.859 62.300 0.018 0.000 0.859 51 V CB 1.772 33.624 31.823 0.049 0.000 0.988 51 V HN 0.446 nan 8.190 nan 0.000 0.431 52 L N 3.779 124.923 121.223 -0.131 0.000 2.381 52 L HA 0.584 4.924 4.340 -0.000 0.000 0.268 52 L C -0.153 176.475 176.870 -0.403 0.000 0.997 52 L CA -0.619 54.124 54.840 -0.161 0.000 0.818 52 L CB 2.212 44.334 42.059 0.105 0.000 1.310 52 L HN 0.526 nan 8.230 nan 0.000 0.416 53 N N 2.893 121.323 118.700 -0.451 0.000 2.406 53 N HA 0.243 4.983 4.740 -0.000 0.000 0.251 53 N C -0.023 175.374 175.510 -0.188 0.000 1.069 53 N CA -0.044 52.794 53.050 -0.353 0.000 0.947 53 N CB 1.055 39.410 38.487 -0.221 0.000 1.111 53 N HN 0.629 nan 8.380 nan 0.000 0.497 54 L N 1.769 122.935 121.223 -0.095 0.000 2.653 54 L HA 0.105 4.445 4.340 -0.000 0.000 0.231 54 L C 0.998 177.900 176.870 0.053 0.000 1.153 54 L CA -0.198 54.558 54.840 -0.139 0.000 0.933 54 L CB -0.422 41.625 42.059 -0.020 0.000 1.175 54 L HN 0.483 nan 8.230 nan 0.000 0.473 55 S N -0.187 115.539 115.700 0.042 0.000 2.580 55 S HA 0.195 4.665 4.470 -0.000 0.000 0.266 55 S C 1.479 176.103 174.600 0.039 0.000 1.354 55 S CA 0.058 58.285 58.200 0.045 0.000 1.008 55 S CB 1.692 64.900 63.200 0.013 0.000 0.898 55 S HN 0.214 nan 8.310 nan 0.000 0.555 56 A N 1.731 124.583 122.820 0.054 0.000 1.972 56 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 56 A C 2.417 180.010 177.584 0.016 0.000 1.169 56 A CA 1.758 53.821 52.037 0.042 0.000 0.635 56 A CB -1.442 17.584 19.000 0.043 0.000 0.810 56 A HN 1.314 nan 8.150 nan 0.000 0.446 57 S N -0.790 114.913 115.700 0.005 0.000 2.470 57 S HA 0.310 4.780 4.470 -0.000 0.000 0.225 57 S C 1.723 176.319 174.600 -0.007 0.000 1.006 57 S CA 0.820 59.019 58.200 -0.001 0.000 0.934 57 S CB -0.182 63.015 63.200 -0.005 0.000 0.778 57 S HN 0.802 nan 8.310 nan 0.000 0.517 58 A N 1.363 124.173 122.820 -0.015 0.000 2.238 58 A HA 0.413 4.733 4.320 -0.000 0.000 0.210 58 A C 1.213 178.775 177.584 -0.037 0.000 1.179 58 A CA 0.639 52.653 52.037 -0.038 0.000 0.827 58 A CB -0.266 18.705 19.000 -0.048 0.000 0.856 58 A HN 0.673 nan 8.150 nan 0.000 0.488 59 T N -4.408 110.136 114.554 -0.016 0.000 2.864 59 T HA 0.672 5.022 4.350 -0.000 0.000 0.289 59 T C -0.219 174.521 174.700 0.067 0.000 1.082 59 T CA -0.228 61.894 62.100 0.036 0.000 1.009 59 T CB 1.669 70.481 68.868 -0.092 0.000 1.234 59 T HN 0.779 nan 8.240 nan 0.000 0.526 60 G N 0.017 108.897 108.800 0.132 0.000 2.701 60 G HA2 0.526 4.486 3.960 -0.000 0.000 0.300 60 G HA3 0.526 4.486 3.960 -0.000 0.000 0.300 60 G C -0.320 174.658 174.900 0.131 0.000 1.410 60 G CA -0.945 44.217 45.100 0.105 0.000 1.014 60 G HN 0.909 nan 8.290 nan 0.000 0.509 61 N N -0.742 118.014 118.700 0.092 0.000 2.735 61 N HA -0.169 4.571 4.740 -0.000 0.000 0.248 61 N C 0.242 175.823 175.510 0.119 0.000 1.083 61 N CA 0.475 53.580 53.050 0.093 0.000 0.703 61 N CB -0.740 37.804 38.487 0.095 0.000 1.005 61 N HN 0.599 nan 8.380 nan 0.000 0.550 62 L N 1.193 122.471 121.223 0.093 0.000 2.499 62 L HA 0.008 4.348 4.340 -0.000 0.000 0.273 62 L C 0.409 177.287 176.870 0.014 0.000 1.195 62 L CA 0.957 55.837 54.840 0.065 0.000 0.882 62 L CB 0.379 42.384 42.059 -0.091 0.000 1.133 62 L HN 0.099 nan 8.230 nan 0.000 0.483 63 Q N 6.207 126.038 119.800 0.052 0.000 2.321 63 Q HA 0.479 4.819 4.340 -0.000 0.000 0.270 63 Q C -1.302 174.647 176.000 -0.086 0.000 1.032 63 Q CA -0.526 55.271 55.803 -0.011 0.000 0.784 63 Q CB 2.091 30.871 28.738 0.069 0.000 1.264 63 Q HN 0.629 nan 8.270 nan 0.000 0.448 64 L N 3.115 124.226 121.223 -0.186 0.000 2.371 64 L HA 0.345 4.685 4.340 -0.000 0.000 0.262 64 L C 0.426 177.123 176.870 -0.289 0.000 1.054 64 L CA -0.495 54.204 54.840 -0.236 0.000 0.924 64 L CB 0.528 42.427 42.059 -0.267 0.000 1.295 64 L HN 0.669 nan 8.230 nan 0.000 0.441 65 T N -2.859 111.445 114.554 -0.416 0.000 2.897 65 T HA 0.255 4.605 4.350 -0.000 0.000 0.278 65 T C 1.099 175.534 174.700 -0.442 0.000 0.981 65 T CA -0.693 61.109 62.100 -0.496 0.000 0.973 65 T CB 1.325 69.704 68.868 -0.814 0.000 1.092 65 T HN 0.284 nan 8.240 nan 0.000 0.543 66 N N 0.709 119.186 118.700 -0.371 0.000 2.244 66 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 66 N C 1.024 176.434 175.510 -0.167 0.000 1.016 66 N CA 1.109 54.000 53.050 -0.266 0.000 0.866 66 N CB -0.250 38.135 38.487 -0.170 0.000 0.980 66 N HN 0.622 nan 8.380 nan 0.000 0.430 67 D N -0.866 119.412 120.400 -0.203 0.000 2.389 67 D HA 0.105 4.745 4.640 -0.000 0.000 0.206 67 D C 0.080 176.413 176.300 0.055 0.000 1.055 67 D CA 0.210 54.211 54.000 0.000 0.000 0.856 67 D CB 0.601 41.505 40.800 0.172 0.000 0.957 67 D HN 0.256 nan 8.370 nan 0.000 0.509 68 F N -1.084 118.795 119.950 -0.119 0.000 2.770 68 F HA 0.490 5.017 4.527 -0.000 0.000 0.313 68 F C -1.858 173.803 175.800 -0.231 0.000 1.154 68 F CA -1.472 56.366 58.000 -0.269 0.000 0.923 68 F CB 0.724 39.422 39.000 -0.502 0.000 1.301 68 F HN -0.390 nan 8.300 nan 0.000 0.449 69 I N 2.040 122.627 120.570 0.028 0.000 2.378 69 I HA 0.514 4.683 4.170 -0.000 0.000 0.291 69 I C -0.897 175.339 176.117 0.199 0.000 0.992 69 I CA -0.509 60.841 61.300 0.084 0.000 1.154 69 I CB 1.906 39.951 38.000 0.075 0.000 1.315 69 I HN 0.726 nan 8.210 nan 0.000 0.448 70 Q N 7.315 127.308 119.800 0.322 0.000 2.315 70 Q HA 0.704 5.044 4.340 -0.000 0.000 0.273 70 Q C -1.784 174.429 176.000 0.355 0.000 1.053 70 Q CA -0.604 55.357 55.803 0.264 0.000 0.817 70 Q CB 2.540 31.487 28.738 0.348 0.000 1.326 70 Q HN 0.592 nan 8.270 nan 0.000 0.423 71 F N -0.306 119.698 119.950 0.090 0.000 2.842 71 F HA 0.529 5.055 4.527 -0.000 0.000 0.319 71 F C -1.765 174.087 175.800 0.087 0.000 1.159 71 F CA -1.253 56.789 58.000 0.071 0.000 0.902 71 F CB 0.914 39.940 39.000 0.043 0.000 1.311 71 F HN 0.326 nan 8.300 nan 0.000 0.453 72 N N 1.033 119.894 118.700 0.268 0.000 2.456 72 N HA 0.811 5.551 4.740 -0.000 0.000 0.296 72 N C -1.139 174.565 175.510 0.323 0.000 1.102 72 N CA -0.294 52.860 53.050 0.174 0.000 0.924 72 N CB 2.020 40.584 38.487 0.130 0.000 1.186 72 N HN 1.035 nan 8.380 nan 0.000 0.492 73 A N 1.099 124.072 122.820 0.255 0.000 2.606 73 A HA 0.590 4.910 4.320 -0.000 0.000 0.293 73 A C -0.923 176.648 177.584 -0.021 0.000 1.082 73 A CA -0.703 51.418 52.037 0.140 0.000 0.685 73 A CB 1.735 20.867 19.000 0.220 0.000 1.284 73 A HN 0.634 nan 8.150 nan 0.000 0.408 74 R N 0.348 120.676 120.500 -0.286 0.000 2.393 74 R HA 0.687 5.027 4.340 -0.000 0.000 0.310 74 R C -1.961 174.014 176.300 -0.542 0.000 0.968 74 R CA -0.343 55.635 56.100 -0.204 0.000 0.867 74 R CB 0.675 30.921 30.300 -0.090 0.000 1.124 74 R HN 0.526 nan 8.270 nan 0.000 0.450 75 F N 3.853 123.817 119.950 0.025 0.000 2.434 75 F HA 0.309 4.835 4.527 -0.000 0.000 0.355 75 F C 0.354 176.162 175.800 0.015 0.000 1.115 75 F CA -0.957 57.054 58.000 0.019 0.000 1.010 75 F CB 1.761 40.769 39.000 0.013 0.000 1.234 75 F HN 0.607 nan 8.300 nan 0.000 0.439 76 K N 2.461 122.923 120.400 0.103 0.000 3.077 76 K HA -0.225 4.095 4.320 -0.000 0.000 0.264 76 K C 1.062 177.701 176.600 0.064 0.000 1.008 76 K CA 0.882 57.214 56.287 0.075 0.000 0.740 76 K CB -1.193 31.361 32.500 0.090 0.000 1.273 76 K HN 1.324 nan 8.250 nan 0.000 0.477 77 G N -1.806 107.022 108.800 0.046 0.000 2.253 77 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.251 77 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.251 77 G C 0.049 174.985 174.900 0.061 0.000 0.998 77 G CA 0.099 45.223 45.100 0.040 0.000 0.621 77 G HN 0.412 nan 8.290 nan 0.000 0.524 78 V N 1.870 121.846 119.914 0.104 0.000 2.406 78 V HA 0.620 4.739 4.120 -0.000 0.000 0.272 78 V C 0.959 177.160 176.094 0.179 0.000 1.043 78 V CA 0.263 62.635 62.300 0.120 0.000 0.915 78 V CB 1.460 33.353 31.823 0.116 0.000 0.988 78 V HN 0.501 nan 8.190 nan 0.000 0.466 79 S N 6.516 122.291 115.700 0.125 0.000 2.531 79 S HA 0.450 4.920 4.470 -0.000 0.000 0.279 79 S C -0.177 174.515 174.600 0.154 0.000 1.305 79 S CA -0.511 57.772 58.200 0.139 0.000 1.058 79 S CB -0.035 63.214 63.200 0.083 0.000 0.899 79 S HN 0.661 nan 8.310 nan 0.000 0.493 80 R N 3.048 123.686 120.500 0.229 0.000 2.725 80 R HA 0.352 4.692 4.340 -0.000 0.000 0.277 80 R C -0.939 175.411 176.300 0.082 0.000 0.987 80 R CA -0.709 55.462 56.100 0.118 0.000 0.901 80 R CB 1.621 31.924 30.300 0.005 0.000 1.207 80 R HN 0.791 nan 8.270 nan 0.000 0.463 81 E N 3.135 123.323 120.200 -0.021 0.000 2.174 81 E HA 0.378 4.728 4.350 -0.000 0.000 0.282 81 E C -0.731 175.773 176.600 -0.160 0.000 0.992 81 E CA -0.421 55.935 56.400 -0.073 0.000 0.803 81 E CB 0.907 30.578 29.700 -0.048 0.000 1.090 81 E HN 0.329 nan 8.360 nan 0.000 0.396 82 L N 4.438 125.464 121.223 -0.328 0.000 2.334 82 L HA 0.477 4.817 4.340 -0.000 0.000 0.273 82 L C -0.946 175.789 176.870 -0.224 0.000 1.013 82 L CA -1.181 53.437 54.840 -0.370 0.000 0.816 82 L CB 1.334 42.981 42.059 -0.686 0.000 1.278 82 L HN 0.633 nan 8.230 nan 0.000 0.431 83 Y N 3.111 123.283 120.300 -0.212 0.000 2.346 83 Y HA 0.593 5.143 4.550 -0.000 0.000 0.332 83 Y C -1.006 174.865 175.900 -0.049 0.000 0.985 83 Y CA -0.587 57.433 58.100 -0.133 0.000 1.112 83 Y CB 1.400 39.754 38.460 -0.177 0.000 1.170 83 Y HN 0.385 nan 8.280 nan 0.000 0.447 84 I N 9.174 129.497 120.570 -0.412 0.000 2.448 84 I HA 0.375 4.545 4.170 -0.000 0.000 0.281 84 I C -2.548 173.400 176.117 -0.282 0.000 1.027 84 I CA -2.222 58.949 61.300 -0.215 0.000 1.111 84 I CB 1.803 39.769 38.000 -0.056 0.000 1.236 84 I HN 0.471 nan 8.210 nan 0.000 0.452 85 P HA 0.061 nan 4.420 nan 0.000 0.265 85 P C 0.693 177.898 177.300 -0.157 0.000 1.193 85 P CA -0.245 62.836 63.100 -0.032 0.000 0.765 85 P CB 0.618 32.444 31.700 0.210 0.000 0.823 86 M N 4.040 123.548 119.600 -0.154 0.000 2.195 86 M HA -0.097 4.383 4.480 -0.000 0.000 0.260 86 M C 1.879 177.744 176.300 -0.726 0.000 1.066 86 M CA 2.171 57.277 55.300 -0.323 0.000 1.089 86 M CB -1.507 30.985 32.600 -0.180 0.000 1.377 86 M HN 0.477 nan 8.290 nan 0.000 0.411 87 G N -1.223 107.040 108.800 -0.895 0.000 2.470 87 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.220 87 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.220 87 G C 1.371 175.386 174.900 -1.475 0.000 1.121 87 G CA 0.817 45.026 45.100 -1.485 0.000 0.766 87 G HN 0.661 nan 8.290 nan 0.000 0.553 88 A N -0.085 122.056 122.820 -1.132 0.000 2.218 88 A HA 0.692 5.012 4.320 -0.000 0.000 0.209 88 A C 1.557 178.944 177.584 -0.328 0.000 1.168 88 A CA 0.788 52.401 52.037 -0.708 0.000 0.804 88 A CB -0.034 18.787 19.000 -0.300 0.000 0.834 88 A HN 0.653 nan 8.150 nan 0.000 0.482 89 A N 0.246 122.875 122.820 -0.318 0.000 2.395 89 A HA 0.549 4.869 4.320 -0.000 0.000 0.286 89 A C 0.877 178.491 177.584 0.049 0.000 1.193 89 A CA -0.288 51.692 52.037 -0.096 0.000 0.852 89 A CB -0.151 18.775 19.000 -0.125 0.000 1.118 89 A HN 0.424 nan 8.150 nan 0.000 0.524 90 L N 1.592 122.889 121.223 0.123 0.000 2.253 90 L HA 0.392 4.732 4.340 -0.000 0.000 0.205 90 L C 1.100 178.057 176.870 0.146 0.000 1.078 90 L CA 1.013 55.942 54.840 0.149 0.000 0.805 90 L CB -0.201 41.892 42.059 0.057 0.000 0.963 90 L HN 0.780 nan 8.230 nan 0.000 0.459 91 A N -0.240 122.625 122.820 0.076 0.000 2.601 91 A HA 0.662 4.982 4.320 -0.000 0.000 0.291 91 A C -1.798 175.761 177.584 -0.041 0.000 1.075 91 A CA -0.359 51.546 52.037 -0.220 0.000 0.671 91 A CB 1.747 20.665 19.000 -0.137 0.000 1.277 91 A HN -0.006 nan 8.150 nan 0.000 0.417 92 I N 1.018 121.490 120.570 -0.163 0.000 2.569 92 I HA 0.780 4.950 4.170 -0.000 0.000 0.290 92 I C -1.529 174.612 176.117 0.041 0.000 1.088 92 I CA -0.743 60.556 61.300 -0.000 0.000 1.047 92 I CB 1.783 39.853 38.000 0.116 0.000 1.237 92 I HN 0.961 nan 8.210 nan 0.000 0.421 93 Y N 5.328 125.639 120.300 0.018 0.000 2.705 93 Y HA 0.846 5.395 4.550 -0.000 0.000 0.332 93 Y C -1.032 174.853 175.900 -0.025 0.000 1.221 93 Y CA -1.287 56.804 58.100 -0.014 0.000 1.059 93 Y CB 0.757 39.176 38.460 -0.067 0.000 1.298 93 Y HN 0.571 nan 8.280 nan 0.000 0.459 94 A N 2.544 125.392 122.820 0.047 0.000 2.362 94 A HA 0.372 4.691 4.320 -0.000 0.000 0.276 94 A C 1.342 178.840 177.584 -0.142 0.000 1.153 94 A CA -0.342 51.597 52.037 -0.164 0.000 0.813 94 A CB 0.554 19.256 19.000 -0.497 0.000 1.081 94 A HN 0.951 nan 8.150 nan 0.000 0.507 95 R N 1.427 121.675 120.500 -0.420 0.000 2.105 95 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 95 R C 0.928 177.095 176.300 -0.221 0.000 1.135 95 R CA 2.246 58.012 56.100 -0.556 0.000 0.967 95 R CB -0.128 29.544 30.300 -1.048 0.000 0.861 95 R HN 0.842 nan 8.270 nan 0.000 0.442 96 E N 0.561 120.665 120.200 -0.161 0.000 2.110 96 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 96 E C 0.993 177.543 176.600 -0.083 0.000 0.988 96 E CA 1.848 58.207 56.400 -0.069 0.000 0.804 96 E CB -0.032 29.710 29.700 0.070 0.000 0.745 96 E HN 0.751 nan 8.360 nan 0.000 0.458 97 N N -3.199 115.407 118.700 -0.156 0.000 2.036 97 N HA 0.142 4.882 4.740 -0.000 0.000 0.228 97 N C 0.887 176.328 175.510 -0.115 0.000 1.368 97 N CA 0.439 53.410 53.050 -0.131 0.000 0.846 97 N CB 0.705 39.095 38.487 -0.163 0.000 1.145 97 N HN 0.108 nan 8.380 nan 0.000 0.502 98 G N 0.043 108.804 108.800 -0.066 0.000 2.159 98 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.256 98 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.256 98 G C -0.556 174.319 174.900 -0.041 0.000 0.977 98 G CA 0.268 45.334 45.100 -0.056 0.000 0.652 98 G HN 0.612 nan 8.290 nan 0.000 0.531 99 D N 0.728 121.091 120.400 -0.062 0.000 2.390 99 D HA 0.569 5.209 4.640 -0.000 0.000 0.249 99 D C 0.909 177.281 176.300 0.120 0.000 1.144 99 D CA 1.699 55.701 54.000 0.002 0.000 0.880 99 D CB 0.655 41.461 40.800 0.009 0.000 1.182 99 D HN 0.995 nan 8.370 nan 0.000 0.451 100 G N 0.909 109.756 108.800 0.078 0.000 2.441 100 G HA2 0.369 4.329 3.960 -0.000 0.000 0.225 100 G HA3 0.369 4.329 3.960 -0.000 0.000 0.225 100 G C -1.658 173.054 174.900 -0.314 0.000 1.200 100 G CA 0.056 45.175 45.100 0.032 0.000 0.947 100 G HN 0.665 nan 8.290 nan 0.000 0.484 101 V N 0.585 120.135 119.914 -0.606 0.000 2.971 101 V HA 0.797 4.917 4.120 -0.000 0.000 0.309 101 V C -1.075 174.593 176.094 -0.709 0.000 1.130 101 V CA -0.899 60.936 62.300 -0.775 0.000 0.964 101 V CB 1.961 32.986 31.823 -1.331 0.000 1.029 101 V HN 0.803 nan 8.190 nan 0.000 0.427 102 M N 5.757 125.054 119.600 -0.506 0.000 2.072 102 M HA 0.493 4.973 4.480 -0.000 0.000 0.331 102 M C -0.906 175.201 176.300 -0.321 0.000 1.004 102 M CA -0.359 54.711 55.300 -0.384 0.000 0.952 102 M CB 0.859 33.341 32.600 -0.196 0.000 1.511 102 M HN 0.635 nan 8.290 nan 0.000 0.422 103 F N 2.806 122.715 119.950 -0.068 0.000 2.602 103 F HA 0.007 4.534 4.527 0.000 0.000 0.367 103 F C 1.435 177.231 175.800 -0.007 0.000 1.126 103 F CA 0.113 58.091 58.000 -0.037 0.000 1.321 103 F CB 0.370 39.352 39.000 -0.029 0.000 1.094 103 F HN 0.405 nan 8.300 nan 0.000 0.594 104 E N 3.373 123.709 120.200 0.227 0.000 2.366 104 E HA 0.209 4.559 4.350 -0.000 0.000 0.266 104 E C -2.096 174.601 176.600 0.161 0.000 1.051 104 E CA -1.715 54.771 56.400 0.142 0.000 0.884 104 E CB 0.345 30.112 29.700 0.113 0.000 1.006 104 E HN 0.264 nan 8.360 nan 0.000 0.417 105 P HA 0.120 nan 4.420 nan 0.000 0.272 105 P C -0.806 176.580 177.300 0.143 0.000 1.223 105 P CA 0.204 63.392 63.100 0.146 0.000 0.784 105 P CB 0.614 32.379 31.700 0.108 0.000 0.923 106 E N 0.751 121.060 120.200 0.181 0.000 2.260 106 E HA 0.040 4.390 4.350 -0.000 0.000 0.266 106 E C 0.296 176.902 176.600 0.010 0.000 0.887 106 E CA -0.392 56.045 56.400 0.062 0.000 0.777 106 E CB 1.596 31.286 29.700 -0.016 0.000 1.205 106 E HN 0.351 nan 8.360 nan 0.000 0.414 107 E N 3.385 123.582 120.200 -0.005 0.000 2.196 107 E HA -0.285 4.065 4.350 -0.000 0.000 0.222 107 E C 1.535 178.122 176.600 -0.022 0.000 1.072 107 E CA 1.796 58.195 56.400 -0.001 0.000 0.902 107 E CB -0.131 29.561 29.700 -0.015 0.000 0.780 107 E HN 0.698 nan 8.360 nan 0.000 0.467 108 I N 0.186 120.678 120.570 -0.131 0.000 2.300 108 I HA -0.302 3.868 4.170 -0.000 0.000 0.252 108 I C 1.217 177.300 176.117 -0.057 0.000 1.119 108 I CA 1.721 62.924 61.300 -0.163 0.000 1.384 108 I CB -0.602 37.205 38.000 -0.321 0.000 1.062 108 I HN 0.322 nan 8.210 nan 0.000 0.426 109 Y N 0.945 121.304 120.300 0.098 0.000 2.477 109 Y HA 0.020 4.570 4.550 -0.000 0.000 0.303 109 Y C 0.642 176.673 175.900 0.219 0.000 1.202 109 Y CA -0.753 57.452 58.100 0.175 0.000 1.282 109 Y CB 0.027 38.550 38.460 0.105 0.000 1.071 109 Y HN 0.212 nan 8.280 nan 0.000 0.510 110 D N 0.000 120.544 120.400 0.240 0.000 6.856 110 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 110 D CA 0.000 54.098 54.000 0.163 0.000 0.868 110 D CB 0.000 40.872 40.800 0.120 0.000 0.688 110 D HN 0.000 nan 8.370 nan 0.000 0.683