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 3dlu_1_B DATA FIRST_RESID 2 DATA SEQUENCE GRFVVWPSEL DSRLSRKYGR IVPRSIAVES PRVEEIVRAA EELKFKVIRV DATA SEQUENCE EEDKLNPXXX XXXXXXRTFG MIVLESPYGK SKSLKLIAQK IREFRRRSAG DATA SEQUENCE TL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.909 174.900 0.015 0.000 0.946 2 G CA 0.000 45.133 45.100 0.055 0.000 0.502 3 R N -0.254 120.251 120.500 0.008 0.000 2.346 3 R HA 0.801 5.139 4.340 -0.002 0.000 0.311 3 R C -0.844 175.467 176.300 0.018 0.000 0.983 3 R CA -0.688 55.345 56.100 -0.112 0.000 0.880 3 R CB 0.749 31.007 30.300 -0.071 0.000 1.100 3 R HN 0.695 nan 8.270 nan 0.000 0.453 4 F N 0.558 120.496 119.950 -0.019 0.000 2.741 4 F HA 0.454 4.979 4.527 -0.002 0.000 0.313 4 F C -1.563 174.249 175.800 0.021 0.000 1.153 4 F CA -1.350 56.649 58.000 -0.002 0.000 0.931 4 F CB 0.773 39.769 39.000 -0.007 0.000 1.335 4 F HN 0.159 nan 8.300 nan 0.000 0.460 5 V N 2.277 122.377 119.914 0.310 0.000 2.567 5 V HA 0.707 4.826 4.120 -0.002 0.000 0.289 5 V C -0.958 175.348 176.094 0.353 0.000 1.049 5 V CA -0.537 61.899 62.300 0.225 0.000 0.969 5 V CB 1.642 33.557 31.823 0.155 0.000 0.995 5 V HN 0.715 nan 8.190 nan 0.000 0.471 6 V N 6.842 126.926 119.914 0.284 0.000 2.384 6 V HA 0.368 4.487 4.120 -0.002 0.000 0.287 6 V C -0.808 175.474 176.094 0.313 0.000 1.020 6 V CA -0.614 61.868 62.300 0.302 0.000 0.850 6 V CB 1.499 33.482 31.823 0.266 0.000 0.987 6 V HN 0.950 nan 8.190 nan 0.000 0.436 7 W N 8.797 130.161 121.300 0.106 0.000 2.429 7 W HA 0.536 5.196 4.660 -0.000 0.000 0.314 7 W C -2.241 174.324 176.519 0.076 0.000 1.062 7 W CA -2.592 54.805 57.345 0.086 0.000 1.211 7 W CB 2.035 31.543 29.460 0.081 0.000 1.305 7 W HN 0.416 nan 8.180 nan 0.000 0.476 8 P HA -0.194 nan 4.420 nan 0.000 0.218 8 P C 1.616 178.672 177.300 -0.408 0.000 1.148 8 P CA 2.158 65.134 63.100 -0.207 0.000 0.822 8 P CB 0.313 31.922 31.700 -0.151 0.000 0.784 9 S N -0.259 114.903 115.700 -0.897 0.000 2.419 9 S HA -0.185 4.284 4.470 -0.002 0.000 0.235 9 S C 1.640 175.917 174.600 -0.538 0.000 1.019 9 S CA 1.106 58.774 58.200 -0.888 0.000 0.982 9 S CB -0.842 61.402 63.200 -1.594 0.000 0.789 9 S HN 0.404 nan 8.310 nan 0.000 0.490 10 E N 0.824 120.797 120.200 -0.378 0.000 2.267 10 E HA -0.134 4.215 4.350 -0.002 0.000 0.197 10 E C 1.204 177.765 176.600 -0.065 0.000 0.998 10 E CA 0.945 57.295 56.400 -0.084 0.000 0.830 10 E CB -0.238 29.509 29.700 0.078 0.000 0.751 10 E HN 0.633 nan 8.360 nan 0.000 0.491 11 L N -1.732 119.436 121.223 -0.092 0.000 3.202 11 L HA 0.448 4.787 4.340 -0.002 0.000 0.278 11 L C -0.185 176.640 176.870 -0.075 0.000 1.268 11 L CA -0.643 54.163 54.840 -0.057 0.000 1.034 11 L CB 0.591 42.637 42.059 -0.021 0.000 1.407 11 L HN -0.267 nan 8.230 nan 0.000 0.581 12 D N 0.998 121.331 120.400 -0.112 0.000 2.359 12 D HA 0.162 4.801 4.640 -0.002 0.000 0.230 12 D C 1.281 177.536 176.300 -0.076 0.000 1.118 12 D CA 0.234 54.168 54.000 -0.110 0.000 0.844 12 D CB 1.897 42.598 40.800 -0.166 0.000 1.059 12 D HN 0.311 nan 8.370 nan 0.000 0.493 13 S N 3.769 119.436 115.700 -0.056 0.000 2.474 13 S HA -0.101 4.368 4.470 -0.002 0.000 0.235 13 S C 1.527 176.105 174.600 -0.037 0.000 0.997 13 S CA 0.366 58.542 58.200 -0.039 0.000 0.949 13 S CB -0.046 63.134 63.200 -0.032 0.000 0.766 13 S HN 0.492 nan 8.310 nan 0.000 0.517 14 R N 0.353 120.823 120.500 -0.050 0.000 2.235 14 R HA 0.264 4.603 4.340 -0.002 0.000 0.213 14 R C 0.083 176.357 176.300 -0.043 0.000 1.059 14 R CA 0.419 56.490 56.100 -0.049 0.000 0.997 14 R CB -0.307 29.954 30.300 -0.065 0.000 0.884 14 R HN 0.424 nan 8.270 nan 0.000 0.462 15 L N 0.839 122.040 121.223 -0.037 0.000 2.331 15 L HA 0.263 4.602 4.340 -0.002 0.000 0.275 15 L C 0.559 177.455 176.870 0.043 0.000 1.022 15 L CA -0.801 54.039 54.840 0.000 0.000 0.812 15 L CB 1.813 43.861 42.059 -0.018 0.000 1.257 15 L HN 0.021 nan 8.230 nan 0.000 0.435 16 S N 1.430 117.198 115.700 0.113 0.000 2.645 16 S HA 0.304 4.772 4.470 -0.002 0.000 0.266 16 S C 0.979 175.635 174.600 0.094 0.000 1.258 16 S CA -0.631 57.632 58.200 0.105 0.000 0.990 16 S CB 1.201 64.490 63.200 0.147 0.000 0.967 16 S HN 0.621 nan 8.310 nan 0.000 0.556 17 R N 0.635 121.168 120.500 0.054 0.000 2.096 17 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 17 R C 2.340 178.659 176.300 0.032 0.000 1.127 17 R CA 1.587 57.711 56.100 0.040 0.000 0.968 17 R CB -0.443 29.869 30.300 0.021 0.000 0.861 17 R HN 0.763 nan 8.270 nan 0.000 0.440 18 K N 0.224 120.619 120.400 -0.009 0.000 2.113 18 K HA -0.189 4.129 4.320 -0.002 0.000 0.208 18 K C 0.917 177.389 176.600 -0.213 0.000 1.047 18 K CA 1.546 57.753 56.287 -0.133 0.000 0.928 18 K CB -0.017 32.353 32.500 -0.218 0.000 0.716 18 K HN 0.242 nan 8.250 nan 0.000 0.446 19 Y N -1.066 119.274 120.300 0.066 0.000 2.470 19 Y HA 0.158 4.707 4.550 -0.002 0.000 0.284 19 Y C 1.260 177.236 175.900 0.126 0.000 1.188 19 Y CA 0.313 58.470 58.100 0.094 0.000 1.269 19 Y CB 1.286 39.782 38.460 0.060 0.000 1.094 19 Y HN 0.370 nan 8.280 nan 0.000 0.518 20 G N 0.223 109.149 108.800 0.211 0.000 2.367 20 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.181 20 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.181 20 G C 0.259 175.219 174.900 0.100 0.000 1.000 20 G CA -0.594 44.660 45.100 0.257 0.000 0.693 20 G HN 0.237 nan 8.290 nan 0.000 0.480 21 R N 0.835 121.355 120.500 0.034 0.000 2.489 21 R HA 0.553 4.892 4.340 -0.002 0.000 0.287 21 R C 1.074 177.390 176.300 0.026 0.000 1.053 21 R CA 0.042 56.140 56.100 -0.004 0.000 1.036 21 R CB 0.099 30.391 30.300 -0.013 0.000 0.966 21 R HN 0.273 nan 8.270 nan 0.000 0.432 22 I N 4.322 124.904 120.570 0.020 0.000 3.300 22 I HA 0.000 4.169 4.170 -0.002 0.000 0.279 22 I C 0.417 176.537 176.117 0.005 0.000 1.172 22 I CA 0.099 61.414 61.300 0.024 0.000 1.431 22 I CB 0.593 38.614 38.000 0.035 0.000 1.240 22 I HN 0.477 nan 8.210 nan 0.000 0.453 23 V N -0.329 119.584 119.914 -0.003 0.000 2.834 23 V HA 0.359 4.478 4.120 -0.002 0.000 0.301 23 V C -2.480 173.608 176.094 -0.011 0.000 1.066 23 V CA -2.001 60.294 62.300 -0.009 0.000 1.052 23 V CB -0.132 31.685 31.823 -0.010 0.000 1.021 23 V HN -0.058 nan 8.190 nan 0.000 0.480 24 P HA 0.151 nan 4.420 nan 0.000 0.266 24 P C 0.576 177.868 177.300 -0.014 0.000 1.195 24 P CA 0.040 63.132 63.100 -0.012 0.000 0.768 24 P CB 0.384 32.075 31.700 -0.015 0.000 0.838 25 R N 2.475 122.968 120.500 -0.011 0.000 2.127 25 R HA -0.161 4.178 4.340 -0.002 0.000 0.238 25 R C 1.826 178.116 176.300 -0.016 0.000 1.134 25 R CA 2.203 58.295 56.100 -0.013 0.000 0.975 25 R CB -0.438 29.857 30.300 -0.009 0.000 0.865 25 R HN 0.601 nan 8.270 nan 0.000 0.447 26 S N -0.619 115.071 115.700 -0.016 0.000 2.453 26 S HA -0.040 4.429 4.470 -0.002 0.000 0.231 26 S C 1.816 176.402 174.600 -0.022 0.000 1.005 26 S CA 0.767 58.956 58.200 -0.018 0.000 0.949 26 S CB -0.096 63.094 63.200 -0.016 0.000 0.774 26 S HN 0.367 nan 8.310 nan 0.000 0.510 27 I N 1.480 122.036 120.570 -0.023 0.000 3.081 27 I HA 0.237 4.406 4.170 -0.002 0.000 0.274 27 I C 1.611 177.711 176.117 -0.028 0.000 1.178 27 I CA 0.145 61.429 61.300 -0.027 0.000 1.460 27 I CB -0.453 37.532 38.000 -0.026 0.000 1.137 27 I HN 0.292 nan 8.210 nan 0.000 0.443 28 A N 1.671 124.476 122.820 -0.026 0.000 2.507 28 A HA 0.327 4.646 4.320 -0.002 0.000 0.235 28 A C 0.050 177.615 177.584 -0.032 0.000 1.070 28 A CA 0.034 52.054 52.037 -0.029 0.000 0.768 28 A CB 0.094 19.075 19.000 -0.031 0.000 1.011 28 A HN 0.193 nan 8.150 nan 0.000 0.502 29 V N -0.621 119.272 119.914 -0.035 0.000 2.919 29 V HA 0.593 4.712 4.120 -0.002 0.000 0.316 29 V C -0.218 175.852 176.094 -0.039 0.000 1.077 29 V CA -1.032 61.248 62.300 -0.032 0.000 0.977 29 V CB 1.566 33.374 31.823 -0.025 0.000 1.039 29 V HN 0.882 nan 8.190 nan 0.000 0.441 30 E N 1.473 121.652 120.200 -0.034 0.000 2.299 30 E HA 0.305 4.653 4.350 -0.002 0.000 0.272 30 E C 0.150 176.721 176.600 -0.048 0.000 1.043 30 E CA 0.348 56.723 56.400 -0.042 0.000 0.895 30 E CB 0.834 30.513 29.700 -0.034 0.000 1.011 30 E HN 0.926 nan 8.360 nan 0.000 0.432 31 S N 2.441 118.100 115.700 -0.068 0.000 3.524 31 S HA -0.117 4.351 4.470 -0.002 0.000 0.377 31 S C -2.238 172.324 174.600 -0.063 0.000 0.949 31 S CA -0.125 58.028 58.200 -0.079 0.000 1.264 31 S CB -1.391 61.766 63.200 -0.071 0.000 0.918 31 S HN 0.498 nan 8.310 nan 0.000 0.517 32 P HA 0.202 nan 4.420 nan 0.000 0.267 32 P C 0.293 177.572 177.300 -0.035 0.000 1.205 32 P CA 0.177 63.257 63.100 -0.034 0.000 0.765 32 P CB 0.523 32.203 31.700 -0.033 0.000 0.828 33 R N 1.801 122.296 120.500 -0.008 0.000 2.500 33 R HA 0.237 4.576 4.340 -0.002 0.000 0.275 33 R C 1.482 177.791 176.300 0.016 0.000 1.051 33 R CA -0.931 55.164 56.100 -0.007 0.000 1.088 33 R CB 0.605 30.903 30.300 -0.003 0.000 1.063 33 R HN 0.171 nan 8.270 nan 0.000 0.511 34 V N 2.392 122.318 119.914 0.020 0.000 2.324 34 V HA -0.292 3.827 4.120 -0.002 0.000 0.250 34 V C 1.626 177.747 176.094 0.046 0.000 1.060 34 V CA 2.087 64.413 62.300 0.044 0.000 1.042 34 V CB -0.492 31.363 31.823 0.054 0.000 0.650 34 V HN 0.744 nan 8.190 nan 0.000 0.450 35 E N 0.068 120.286 120.200 0.031 0.000 2.110 35 E HA -0.218 4.131 4.350 -0.002 0.000 0.193 35 E C 2.107 178.726 176.600 0.032 0.000 0.988 35 E CA 1.403 57.816 56.400 0.022 0.000 0.804 35 E CB -0.281 29.420 29.700 0.003 0.000 0.745 35 E HN 0.682 nan 8.360 nan 0.000 0.458 36 E N 0.282 120.512 120.200 0.051 0.000 2.107 36 E HA -0.104 4.245 4.350 -0.002 0.000 0.191 36 E C 2.067 178.765 176.600 0.163 0.000 0.982 36 E CA 0.705 57.171 56.400 0.109 0.000 0.809 36 E CB -0.103 29.670 29.700 0.121 0.000 0.756 36 E HN 0.275 nan 8.360 nan 0.000 0.459 37 I N 0.614 121.251 120.570 0.113 0.000 2.226 37 I HA -0.249 3.919 4.170 -0.002 0.000 0.245 37 I C 2.309 178.501 176.117 0.125 0.000 1.100 37 I CA 0.731 62.103 61.300 0.120 0.000 1.374 37 I CB -0.133 37.928 38.000 0.102 0.000 1.057 37 I HN -0.021 nan 8.210 nan 0.000 0.413 38 V N 0.802 120.775 119.914 0.097 0.000 2.295 38 V HA -0.310 3.809 4.120 -0.002 0.000 0.246 38 V C 2.625 178.769 176.094 0.083 0.000 1.049 38 V CA 2.072 64.420 62.300 0.081 0.000 1.024 38 V CB -0.797 31.057 31.823 0.053 0.000 0.648 38 V HN 0.425 nan 8.190 nan 0.000 0.447 39 R N 0.132 120.683 120.500 0.084 0.000 2.081 39 R HA -0.162 4.177 4.340 -0.002 0.000 0.235 39 R C 2.305 178.757 176.300 0.253 0.000 1.131 39 R CA 1.659 57.804 56.100 0.075 0.000 0.960 39 R CB -0.435 29.802 30.300 -0.105 0.000 0.856 39 R HN 0.487 nan 8.270 nan 0.000 0.436 40 A N 0.841 123.883 122.820 0.371 0.000 1.877 40 A HA -0.119 4.200 4.320 -0.002 0.000 0.216 40 A C 2.388 179.981 177.584 0.015 0.000 1.186 40 A CA 1.736 53.907 52.037 0.222 0.000 0.620 40 A CB -0.875 18.174 19.000 0.083 0.000 0.822 40 A HN 0.543 nan 8.150 nan 0.000 0.443 41 A N -0.233 122.612 122.820 0.042 0.000 1.908 41 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 41 A C 1.924 179.465 177.584 -0.072 0.000 1.181 41 A CA 1.852 53.884 52.037 -0.008 0.000 0.627 41 A CB -0.597 18.508 19.000 0.175 0.000 0.818 41 A HN 0.653 nan 8.150 nan 0.000 0.445 42 E N -0.483 119.723 120.200 0.010 0.000 2.072 42 E HA -0.174 4.175 4.350 -0.002 0.000 0.191 42 E C 2.018 178.608 176.600 -0.017 0.000 0.985 42 E CA 1.198 57.603 56.400 0.007 0.000 0.801 42 E CB -0.148 29.566 29.700 0.023 0.000 0.750 42 E HN 0.698 nan 8.360 nan 0.000 0.452 43 E N 0.370 120.577 120.200 0.011 0.000 2.150 43 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 43 E C 1.853 178.392 176.600 -0.101 0.000 0.985 43 E CA 0.623 57.030 56.400 0.011 0.000 0.814 43 E CB 0.049 29.830 29.700 0.136 0.000 0.752 43 E HN 0.276 nan 8.360 nan 0.000 0.466 44 L N 0.472 121.534 121.223 -0.268 0.000 2.599 44 L HA 0.000 4.339 4.340 -0.002 0.000 0.230 44 L C 0.196 176.832 176.870 -0.391 0.000 1.141 44 L CA 0.159 54.705 54.840 -0.489 0.000 0.877 44 L CB 0.094 41.491 42.059 -1.102 0.000 1.009 44 L HN -0.052 nan 8.230 nan 0.000 0.447 45 K N -0.915 119.374 120.400 -0.184 0.000 3.192 45 K HA -0.183 4.136 4.320 -0.002 0.000 0.278 45 K C -0.632 176.074 176.600 0.176 0.000 1.164 45 K CA 0.672 56.958 56.287 -0.002 0.000 0.816 45 K CB -2.464 30.057 32.500 0.036 0.000 1.256 45 K HN 0.078 nan 8.250 nan 0.000 0.497 46 F N 1.447 121.414 119.950 0.028 0.000 2.396 46 F HA 0.317 4.843 4.527 -0.001 0.000 0.343 46 F C 1.341 177.129 175.800 -0.021 0.000 1.104 46 F CA -1.468 56.532 58.000 -0.001 0.000 1.161 46 F CB 0.691 39.698 39.000 0.011 0.000 1.146 46 F HN -0.157 nan 8.300 nan 0.000 0.522 47 K N 2.494 122.980 120.400 0.143 0.000 2.339 47 K HA 0.403 4.722 4.320 -0.002 0.000 0.286 47 K C -1.103 175.513 176.600 0.027 0.000 1.050 47 K CA -0.303 56.017 56.287 0.057 0.000 0.956 47 K CB 0.739 33.246 32.500 0.013 0.000 0.990 47 K HN 0.448 nan 8.250 nan 0.000 0.475 48 V N 7.052 126.984 119.914 0.030 0.000 2.385 48 V HA 0.067 4.186 4.120 -0.002 0.000 0.269 48 V C 1.114 177.207 176.094 -0.002 0.000 1.043 48 V CA -0.460 61.850 62.300 0.016 0.000 0.906 48 V CB 1.026 32.868 31.823 0.033 0.000 0.995 48 V HN 0.796 nan 8.190 nan 0.000 0.467 49 I N 3.347 123.905 120.570 -0.020 0.000 2.810 49 I HA 0.257 4.426 4.170 -0.002 0.000 0.262 49 I C 1.035 177.149 176.117 -0.005 0.000 1.131 49 I CA 1.033 62.322 61.300 -0.019 0.000 1.453 49 I CB -0.194 37.782 38.000 -0.039 0.000 1.161 49 I HN 0.572 nan 8.210 nan 0.000 0.444 50 R N 0.421 120.922 120.500 0.000 0.000 2.626 50 R HA 0.603 4.942 4.340 -0.002 0.000 0.274 50 R C -2.042 174.275 176.300 0.028 0.000 1.031 50 R CA -0.267 55.842 56.100 0.014 0.000 0.898 50 R CB 2.801 33.109 30.300 0.014 0.000 1.222 50 R HN -0.177 nan 8.270 nan 0.000 0.455 51 V N 3.390 123.324 119.914 0.034 0.000 2.482 51 V HA 0.394 4.513 4.120 -0.002 0.000 0.295 51 V C -0.663 175.461 176.094 0.051 0.000 1.026 51 V CA -0.750 61.578 62.300 0.047 0.000 0.856 51 V CB 1.585 33.434 31.823 0.043 0.000 1.001 51 V HN 0.652 nan 8.190 nan 0.000 0.424 52 E N 4.809 125.049 120.200 0.067 0.000 2.210 52 E HA 0.579 4.928 4.350 -0.002 0.000 0.266 52 E C -1.090 175.567 176.600 0.094 0.000 0.883 52 E CA -0.425 56.017 56.400 0.071 0.000 0.761 52 E CB 2.285 32.026 29.700 0.069 0.000 1.156 52 E HN 0.950 nan 8.360 nan 0.000 0.412 53 E N 2.703 122.957 120.200 0.089 0.000 2.343 53 E HA 0.521 4.870 4.350 -0.002 0.000 0.278 53 E C -1.383 175.286 176.600 0.116 0.000 0.910 53 E CA -0.941 55.526 56.400 0.111 0.000 0.757 53 E CB 1.904 31.656 29.700 0.087 0.000 1.218 53 E HN 0.121 nan 8.360 nan 0.000 0.435 54 D N 1.790 122.294 120.400 0.172 0.000 2.788 54 D HA 0.304 4.943 4.640 -0.002 0.000 0.247 54 D C -1.523 174.928 176.300 0.252 0.000 1.236 54 D CA -0.543 53.563 54.000 0.177 0.000 0.898 54 D CB 1.460 42.354 40.800 0.157 0.000 1.401 54 D HN 0.386 nan 8.370 nan 0.000 0.549 55 K N 3.240 123.742 120.400 0.170 0.000 2.323 55 K HA 0.571 4.890 4.320 -0.002 0.000 0.259 55 K C -0.612 176.078 176.600 0.149 0.000 0.947 55 K CA -0.732 55.648 56.287 0.154 0.000 0.819 55 K CB 2.140 34.687 32.500 0.079 0.000 1.109 55 K HN 0.291 nan 8.250 nan 0.000 0.429 56 L N 1.778 123.115 121.223 0.190 0.000 2.362 56 L HA 0.331 4.670 4.340 -0.002 0.000 0.275 56 L C 0.380 177.314 176.870 0.107 0.000 0.998 56 L CA -0.782 54.148 54.840 0.149 0.000 0.820 56 L CB 1.725 43.898 42.059 0.190 0.000 1.270 56 L HN 0.809 nan 8.230 nan 0.000 0.415 57 N N 2.743 121.485 118.700 0.070 0.000 2.427 57 N HA 0.635 5.374 4.740 -0.002 0.000 0.269 57 N C -1.373 174.167 175.510 0.050 0.000 1.235 57 N CA 0.346 53.426 53.050 0.049 0.000 0.934 57 N CB -0.528 37.980 38.487 0.035 0.000 1.121 57 N HN 0.782 nan 8.380 nan 0.000 0.480 69 T N 1.051 115.347 114.554 -0.430 0.000 2.841 69 T HA 0.741 5.090 4.350 -0.002 0.000 0.283 69 T C -1.395 172.892 174.700 -0.687 0.000 1.000 69 T CA -0.143 61.754 62.100 -0.338 0.000 0.977 69 T CB 1.127 69.890 68.868 -0.176 0.000 0.979 69 T HN 0.062 nan 8.240 nan 0.000 0.446 70 F N 0.807 120.800 119.950 0.072 0.000 2.591 70 F HA 0.805 5.331 4.527 -0.001 0.000 0.309 70 F C 0.635 176.508 175.800 0.121 0.000 1.098 70 F CA -0.536 57.533 58.000 0.116 0.000 0.937 70 F CB 2.562 41.630 39.000 0.113 0.000 1.250 70 F HN 0.880 nan 8.300 nan 0.000 0.447 71 G N 1.496 110.498 108.800 0.338 0.000 2.340 71 G HA2 0.619 4.577 3.960 -0.002 0.000 0.299 71 G HA3 0.619 4.577 3.960 -0.002 0.000 0.299 71 G C -2.039 173.034 174.900 0.289 0.000 1.291 71 G CA -0.703 44.548 45.100 0.252 0.000 0.841 71 G HN 0.833 nan 8.290 nan 0.000 0.500 72 M N -1.565 118.160 119.600 0.207 0.000 2.562 72 M HA 0.846 5.325 4.480 -0.002 0.000 0.281 72 M C -2.131 174.254 176.300 0.141 0.000 1.195 72 M CA -0.616 54.809 55.300 0.210 0.000 0.888 72 M CB 1.655 34.359 32.600 0.173 0.000 1.731 72 M HN 0.445 nan 8.290 nan 0.000 0.493 73 I N 1.883 122.536 120.570 0.138 0.000 2.498 73 I HA 0.682 4.851 4.170 -0.002 0.000 0.290 73 I C -0.963 175.194 176.117 0.066 0.000 1.032 73 I CA -0.750 60.606 61.300 0.094 0.000 1.073 73 I CB 2.392 40.452 38.000 0.099 0.000 1.251 73 I HN 0.637 nan 8.210 nan 0.000 0.426 74 V N 6.916 126.843 119.914 0.022 0.000 2.407 74 V HA 0.527 4.646 4.120 -0.002 0.000 0.278 74 V C 0.023 176.056 176.094 -0.100 0.000 1.037 74 V CA -0.446 61.833 62.300 -0.035 0.000 0.900 74 V CB 1.200 33.008 31.823 -0.024 0.000 0.983 74 V HN 0.469 nan 8.190 nan 0.000 0.459 75 L N 4.150 125.217 121.223 -0.259 0.000 2.333 75 L HA 0.667 5.006 4.340 -0.002 0.000 0.263 75 L C -0.363 176.200 176.870 -0.512 0.000 1.014 75 L CA -0.741 53.901 54.840 -0.330 0.000 0.820 75 L CB 2.690 44.543 42.059 -0.343 0.000 1.352 75 L HN 0.557 nan 8.230 nan 0.000 0.421 76 E N 0.915 120.914 120.200 -0.335 0.000 2.171 76 E HA 0.529 4.878 4.350 -0.002 0.000 0.271 76 E C -1.181 175.210 176.600 -0.348 0.000 0.916 76 E CA -0.387 55.817 56.400 -0.327 0.000 0.774 76 E CB 2.453 32.058 29.700 -0.157 0.000 1.128 76 E HN 0.413 nan 8.360 nan 0.000 0.403 77 S N 2.363 117.825 115.700 -0.397 0.000 2.569 77 S HA 0.437 4.906 4.470 -0.002 0.000 0.280 77 S C -2.298 172.123 174.600 -0.299 0.000 1.111 77 S CA -1.630 56.255 58.200 -0.525 0.000 0.887 77 S CB 1.280 63.954 63.200 -0.877 0.000 1.095 77 S HN 0.218 nan 8.310 nan 0.000 0.476 78 P HA 0.167 nan 4.420 nan 0.000 0.236 78 P C -0.737 176.303 177.300 -0.432 0.000 1.177 78 P CA 0.690 63.532 63.100 -0.431 0.000 0.773 78 P CB -0.175 31.175 31.700 -0.584 0.000 0.878 79 Y N -0.388 119.897 120.300 -0.025 0.000 2.534 79 Y HA 0.618 5.167 4.550 -0.002 0.000 0.329 79 Y C 1.666 177.548 175.900 -0.030 0.000 1.154 79 Y CA -1.391 56.702 58.100 -0.011 0.000 1.192 79 Y CB -0.079 38.389 38.460 0.012 0.000 1.275 79 Y HN -0.224 nan 8.280 nan 0.000 0.491 80 G N 0.310 109.172 108.800 0.104 0.000 2.667 80 G HA2 0.073 4.032 3.960 -0.002 0.000 0.250 80 G HA3 0.073 4.032 3.960 -0.002 0.000 0.250 80 G C 0.799 175.531 174.900 -0.280 0.000 1.212 80 G CA -0.398 44.656 45.100 -0.076 0.000 0.874 80 G HN 0.810 nan 8.290 nan 0.000 0.561 81 K N -0.325 119.684 120.400 -0.651 0.000 2.057 81 K HA -0.136 4.183 4.320 -0.002 0.000 0.207 81 K C 2.609 178.973 176.600 -0.393 0.000 1.049 81 K CA 1.800 57.463 56.287 -1.041 0.000 0.931 81 K CB -0.310 31.540 32.500 -1.083 0.000 0.714 81 K HN 0.407 nan 8.250 nan 0.000 0.440 82 S N 0.688 116.249 115.700 -0.232 0.000 2.359 82 S HA -0.205 4.264 4.470 -0.002 0.000 0.224 82 S C 1.977 176.537 174.600 -0.067 0.000 1.035 82 S CA 1.884 60.016 58.200 -0.113 0.000 1.018 82 S CB -0.266 62.884 63.200 -0.083 0.000 0.876 82 S HN 0.463 nan 8.310 nan 0.000 0.448 83 K N 0.344 120.708 120.400 -0.061 0.000 2.057 83 K HA -0.029 4.290 4.320 -0.002 0.000 0.206 83 K C 2.166 178.777 176.600 0.019 0.000 1.050 83 K CA 1.699 57.958 56.287 -0.048 0.000 0.935 83 K CB -0.380 32.069 32.500 -0.085 0.000 0.715 83 K HN 0.350 nan 8.250 nan 0.000 0.439 84 S N 1.367 117.120 115.700 0.089 0.000 2.368 84 S HA -0.103 4.366 4.470 -0.002 0.000 0.225 84 S C 1.861 176.625 174.600 0.273 0.000 1.030 84 S CA 1.262 59.630 58.200 0.280 0.000 0.999 84 S CB -0.280 63.092 63.200 0.287 0.000 0.844 84 S HN 0.259 nan 8.310 nan 0.000 0.459 85 L N 1.081 122.387 121.223 0.138 0.000 2.046 85 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 85 L C 2.469 179.384 176.870 0.075 0.000 1.077 85 L CA 1.292 56.202 54.840 0.116 0.000 0.747 85 L CB -0.445 41.647 42.059 0.054 0.000 0.896 85 L HN 0.256 nan 8.230 nan 0.000 0.432 86 K N 0.075 120.498 120.400 0.039 0.000 2.057 86 K HA -0.147 4.171 4.320 -0.002 0.000 0.207 86 K C 2.095 178.698 176.600 0.006 0.000 1.049 86 K CA 1.185 57.475 56.287 0.006 0.000 0.931 86 K CB -0.210 32.278 32.500 -0.020 0.000 0.714 86 K HN 0.216 nan 8.250 nan 0.000 0.440 87 L N 0.705 121.950 121.223 0.037 0.000 2.083 87 L HA -0.174 4.165 4.340 -0.002 0.000 0.209 87 L C 2.303 179.172 176.870 -0.002 0.000 1.083 87 L CA 1.047 55.899 54.840 0.020 0.000 0.752 87 L CB -0.341 41.772 42.059 0.089 0.000 0.899 87 L HN 0.171 nan 8.230 nan 0.000 0.433 88 I N -0.281 120.334 120.570 0.076 0.000 2.252 88 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 88 I C 2.792 178.893 176.117 -0.028 0.000 1.102 88 I CA 1.133 62.457 61.300 0.040 0.000 1.385 88 I CB -0.403 37.685 38.000 0.146 0.000 1.064 88 I HN 0.193 nan 8.210 nan 0.000 0.414 89 A N 0.087 122.901 122.820 -0.010 0.000 1.908 89 A HA -0.238 4.081 4.320 -0.002 0.000 0.218 89 A C 2.262 179.799 177.584 -0.078 0.000 1.181 89 A CA 1.440 53.457 52.037 -0.035 0.000 0.627 89 A CB -0.474 18.513 19.000 -0.022 0.000 0.818 89 A HN 0.392 nan 8.150 nan 0.000 0.445 90 Q N -0.594 119.153 119.800 -0.087 0.000 2.119 90 Q HA -0.142 4.197 4.340 -0.002 0.000 0.201 90 Q C 2.005 177.885 176.000 -0.200 0.000 0.972 90 Q CA 1.700 57.435 55.803 -0.115 0.000 0.847 90 Q CB -0.319 28.363 28.738 -0.093 0.000 0.903 90 Q HN 0.623 nan 8.270 nan 0.000 0.433 91 K N 0.917 121.152 120.400 -0.274 0.000 2.057 91 K HA -0.021 4.298 4.320 -0.002 0.000 0.207 91 K C 1.970 178.080 176.600 -0.817 0.000 1.049 91 K CA 0.779 56.738 56.287 -0.548 0.000 0.931 91 K CB -0.227 31.944 32.500 -0.548 0.000 0.714 91 K HN 0.130 nan 8.250 nan 0.000 0.440 92 I N 0.060 120.372 120.570 -0.431 0.000 2.252 92 I HA -0.268 3.901 4.170 -0.002 0.000 0.245 92 I C 2.512 178.573 176.117 -0.093 0.000 1.102 92 I CA 1.152 62.345 61.300 -0.178 0.000 1.385 92 I CB -0.287 37.711 38.000 -0.003 0.000 1.064 92 I HN 0.213 nan 8.210 nan 0.000 0.414 93 R N 1.378 121.812 120.500 -0.110 0.000 2.083 93 R HA -0.267 4.072 4.340 -0.002 0.000 0.237 93 R C 2.227 178.490 176.300 -0.061 0.000 1.137 93 R CA 2.185 58.246 56.100 -0.064 0.000 0.951 93 R CB -0.306 29.954 30.300 -0.065 0.000 0.851 93 R HN 0.401 nan 8.270 nan 0.000 0.434 94 E N -0.218 119.899 120.200 -0.137 0.000 2.077 94 E HA -0.202 4.147 4.350 -0.002 0.000 0.193 94 E C 1.844 178.461 176.600 0.028 0.000 0.989 94 E CA 1.458 57.799 56.400 -0.098 0.000 0.800 94 E CB -0.258 29.338 29.700 -0.173 0.000 0.746 94 E HN 0.483 nan 8.360 nan 0.000 0.452 95 F N 0.650 120.589 119.950 -0.018 0.000 2.065 95 F HA -0.221 4.304 4.527 -0.002 0.000 0.298 95 F C 2.790 178.581 175.800 -0.015 0.000 1.112 95 F CA 1.058 59.048 58.000 -0.017 0.000 1.212 95 F CB -0.139 38.851 39.000 -0.017 0.000 0.975 95 F HN -0.020 nan 8.300 nan 0.000 0.476 96 R N 0.083 120.701 120.500 0.197 0.000 2.092 96 R HA -0.110 4.228 4.340 -0.002 0.000 0.231 96 R C 2.196 178.533 176.300 0.062 0.000 1.119 96 R CA 1.096 57.257 56.100 0.100 0.000 0.970 96 R CB -0.326 30.012 30.300 0.064 0.000 0.864 96 R HN 0.302 nan 8.270 nan 0.000 0.440 97 R N 0.114 120.645 120.500 0.052 0.000 2.075 97 R HA -0.083 4.256 4.340 -0.002 0.000 0.232 97 R C 2.796 179.118 176.300 0.037 0.000 1.126 97 R CA 1.662 57.781 56.100 0.031 0.000 0.963 97 R CB -0.431 29.878 30.300 0.014 0.000 0.858 97 R HN 0.208 nan 8.270 nan 0.000 0.435 98 R N 0.670 121.205 120.500 0.058 0.000 2.091 98 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 98 R C 2.116 178.440 176.300 0.040 0.000 1.136 98 R CA 2.069 58.202 56.100 0.054 0.000 0.959 98 R CB -1.643 28.709 30.300 0.086 0.000 0.856 98 R HN 0.315 nan 8.270 nan 0.000 0.437 99 S N -0.174 115.553 115.700 0.045 0.000 2.368 99 S HA -0.006 4.462 4.470 -0.002 0.000 0.225 99 S C 2.404 177.012 174.600 0.014 0.000 1.030 99 S CA 1.568 59.781 58.200 0.022 0.000 0.999 99 S CB -0.518 62.694 63.200 0.020 0.000 0.844 99 S HN 0.872 nan 8.310 nan 0.000 0.459 100 A N 0.584 123.415 122.820 0.018 0.000 1.933 100 A HA 0.133 4.452 4.320 -0.002 0.000 0.218 100 A C 2.251 179.840 177.584 0.008 0.000 1.175 100 A CA 1.664 53.708 52.037 0.010 0.000 0.628 100 A CB -1.421 17.585 19.000 0.011 0.000 0.814 100 A HN 0.656 nan 8.150 nan 0.000 0.444 101 G N -1.373 107.433 108.800 0.010 0.000 2.920 101 G HA2 0.237 4.196 3.960 -0.002 0.000 0.208 101 G HA3 0.237 4.196 3.960 -0.002 0.000 0.208 101 G C 0.512 175.415 174.900 0.005 0.000 1.159 101 G CA 0.704 45.809 45.100 0.007 0.000 0.784 101 G HN 0.371 nan 8.290 nan 0.000 0.535 102 T N 1.347 115.904 114.554 0.005 0.000 2.832 102 T HA 0.561 4.910 4.350 -0.002 0.000 0.296 102 T C 0.513 175.212 174.700 -0.001 0.000 0.968 102 T CA 0.681 62.782 62.100 0.002 0.000 1.107 102 T CB 0.581 69.449 68.868 0.000 0.000 0.916 102 T HN 1.428 nan 8.240 nan 0.000 0.517 103 L N 0.000 121.222 121.223 -0.001 0.000 2.949 103 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 103 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 103 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 103 L HN 0.000 nan 8.230 nan 0.000 0.502