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 1waq_1_A DATA FIRST_RESID 17 DATA SEQUENCE ARcSRKALHV NFKDMGWDDW IIAPLEYEAF HcEGLcEFPL RSHLEPTNHA DATA SEQUENCE VIQTLMNSMD PESTPPTCcV PTRLSPISIL FIDSANNVVY KQYEDMVVES DATA SEQUENCE cGcR 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.591 177.584 0.011 0.000 1.274 17 A CA 0.000 52.044 52.037 0.012 0.000 0.836 17 A CB 0.000 19.007 19.000 0.012 0.000 0.831 18 R N 0.032 120.541 120.500 0.015 0.000 2.532 18 R HA 0.385 4.725 4.340 -0.000 0.000 0.272 18 R C 0.211 176.520 176.300 0.016 0.000 1.032 18 R CA -0.931 55.178 56.100 0.016 0.000 1.089 18 R CB 0.227 30.543 30.300 0.028 0.000 1.098 18 R HN 0.509 nan 8.270 nan 0.000 0.526 19 c N 2.614 121.218 118.600 0.007 0.000 2.255 19 c HA 0.125 4.695 4.570 -0.000 0.000 0.401 19 c C 0.558 174.669 174.090 0.035 0.000 1.529 19 c CA 0.560 56.894 56.329 0.008 0.000 1.418 19 c CB -2.202 40.302 42.510 -0.010 0.000 2.522 19 c HN 0.746 nan 8.230 nan 0.000 0.616 20 S N 5.605 121.309 115.700 0.007 0.000 2.688 20 S HA 0.568 5.038 4.470 -0.000 0.000 0.275 20 S C -0.978 173.583 174.600 -0.065 0.000 1.175 20 S CA -0.935 57.262 58.200 -0.005 0.000 0.818 20 S CB 0.997 64.195 63.200 -0.003 0.000 1.157 20 S HN 0.909 nan 8.310 nan 0.000 0.482 21 R N 0.955 121.397 120.500 -0.096 0.000 2.207 21 R HA 0.472 4.812 4.340 -0.000 0.000 0.334 21 R C -0.764 175.465 176.300 -0.119 0.000 1.013 21 R CA -0.475 55.540 56.100 -0.141 0.000 0.858 21 R CB 0.492 30.651 30.300 -0.234 0.000 1.094 21 R HN 0.512 nan 8.270 nan 0.000 0.457 22 K N 1.720 122.011 120.400 -0.180 0.000 2.258 22 K HA 0.449 4.769 4.320 -0.000 0.000 0.236 22 K C -0.455 176.188 176.600 0.072 0.000 1.008 22 K CA -0.810 55.401 56.287 -0.126 0.000 0.869 22 K CB 1.811 34.137 32.500 -0.290 0.000 1.171 22 K HN 0.631 nan 8.250 nan 0.000 0.447 23 A N 0.878 123.791 122.820 0.155 0.000 2.386 23 A HA 0.405 4.725 4.320 -0.000 0.000 0.248 23 A C -0.724 176.996 177.584 0.228 0.000 1.082 23 A CA -0.090 52.043 52.037 0.159 0.000 0.789 23 A CB 0.096 19.124 19.000 0.046 0.000 1.025 23 A HN 0.444 nan 8.150 nan 0.000 0.490 24 L N 1.307 122.543 121.223 0.021 0.000 2.541 24 L HA 0.351 4.691 4.340 -0.000 0.000 0.266 24 L C -0.891 175.852 176.870 -0.212 0.000 0.966 24 L CA -0.190 54.632 54.840 -0.029 0.000 0.871 24 L CB 1.635 43.698 42.059 0.007 0.000 1.232 24 L HN 0.836 nan 8.230 nan 0.000 0.408 25 H N 3.886 122.799 119.070 -0.262 0.000 2.761 25 H HA 0.556 5.112 4.556 -0.000 0.000 0.284 25 H C -1.078 174.050 175.328 -0.334 0.000 1.105 25 H CA -0.196 55.667 56.048 -0.310 0.000 1.352 25 H CB 0.741 30.381 29.762 -0.205 0.000 1.423 25 H HN 0.358 nan 8.280 nan 0.000 0.464 26 V N 6.005 125.452 119.914 -0.779 0.000 2.406 26 V HA 0.085 4.205 4.120 -0.000 0.000 0.272 26 V C 0.349 175.994 176.094 -0.749 0.000 1.043 26 V CA -0.736 61.140 62.300 -0.706 0.000 0.915 26 V CB 0.727 32.051 31.823 -0.833 0.000 0.988 26 V HN 0.757 nan 8.190 nan 0.000 0.466 27 N N 4.260 122.660 118.700 -0.500 0.000 2.527 27 N HA 0.293 5.033 4.740 -0.000 0.000 0.236 27 N C 0.324 175.729 175.510 -0.175 0.000 0.999 27 N CA -0.543 52.300 53.050 -0.344 0.000 0.935 27 N CB 0.626 38.993 38.487 -0.200 0.000 1.132 27 N HN 0.422 nan 8.380 nan 0.000 0.511 28 F N 1.801 121.701 119.950 -0.083 0.000 2.641 28 F HA 0.068 4.595 4.527 -0.000 0.000 0.298 28 F C 1.825 177.549 175.800 -0.126 0.000 1.146 28 F CA 0.571 58.512 58.000 -0.099 0.000 1.464 28 F CB 0.011 39.068 39.000 0.094 0.000 1.101 28 F HN 0.449 nan 8.300 nan 0.000 0.585 29 K N -0.173 120.275 120.400 0.081 0.000 2.486 29 K HA -0.074 4.246 4.320 -0.000 0.000 0.194 29 K C 1.039 177.620 176.600 -0.031 0.000 1.033 29 K CA 0.575 56.884 56.287 0.035 0.000 1.004 29 K CB 0.002 32.523 32.500 0.035 0.000 0.798 29 K HN 0.168 nan 8.250 nan 0.000 0.495 30 D N 0.770 121.125 120.400 -0.076 0.000 2.162 30 D HA -0.071 4.569 4.640 -0.000 0.000 0.205 30 D C 1.605 177.793 176.300 -0.187 0.000 0.964 30 D CA 0.696 54.631 54.000 -0.108 0.000 0.847 30 D CB 0.008 40.742 40.800 -0.110 0.000 0.988 30 D HN -0.044 nan 8.370 nan 0.000 0.480 31 M N 0.133 119.536 119.600 -0.329 0.000 2.252 31 M HA -0.092 4.388 4.480 -0.000 0.000 0.257 31 M C 1.186 177.082 176.300 -0.673 0.000 1.077 31 M CA 1.326 56.190 55.300 -0.727 0.000 1.066 31 M CB -0.940 30.784 32.600 -1.461 0.000 1.380 31 M HN 0.248 nan 8.290 nan 0.000 0.412 32 G N -2.398 106.221 108.800 -0.301 0.000 2.204 32 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.244 32 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.244 32 G C -0.091 174.980 174.900 0.285 0.000 1.062 32 G CA 0.163 45.248 45.100 -0.024 0.000 0.798 32 G HN 0.515 nan 8.290 nan 0.000 0.496 33 W N 0.106 121.498 121.300 0.153 0.000 2.966 33 W HA 0.384 5.044 4.660 -0.000 0.000 0.406 33 W C 0.920 177.551 176.519 0.186 0.000 1.027 33 W CA -0.589 56.916 57.345 0.268 0.000 1.930 33 W CB 0.031 29.540 29.460 0.082 0.000 1.144 33 W HN 0.192 nan 8.180 nan 0.000 0.626 34 D N 0.197 120.720 120.400 0.204 0.000 2.144 34 D HA -0.153 4.487 4.640 -0.000 0.000 0.199 34 D C 1.469 177.681 176.300 -0.146 0.000 0.984 34 D CA 1.481 55.502 54.000 0.037 0.000 0.834 34 D CB -0.004 40.793 40.800 -0.005 0.000 0.955 34 D HN 0.020 nan 8.370 nan 0.000 0.465 35 D N -1.051 119.046 120.400 -0.505 0.000 2.350 35 D HA -0.097 4.543 4.640 -0.000 0.000 0.216 35 D C 1.538 177.330 176.300 -0.847 0.000 0.968 35 D CA 0.514 53.984 54.000 -0.882 0.000 0.894 35 D CB 0.131 40.067 40.800 -1.439 0.000 0.909 35 D HN 0.456 nan 8.370 nan 0.000 0.520 36 W N -0.029 121.327 121.300 0.093 0.000 3.178 36 W HA 0.325 4.985 4.660 -0.000 0.000 0.241 36 W C 0.959 177.563 176.519 0.142 0.000 1.122 36 W CA -0.537 56.865 57.345 0.095 0.000 1.595 36 W CB 0.062 29.534 29.460 0.021 0.000 0.918 36 W HN -0.204 nan 8.180 nan 0.000 0.700 37 I N 1.776 122.538 120.570 0.321 0.000 2.416 37 I HA 0.037 4.207 4.170 -0.000 0.000 0.288 37 I C 0.909 177.156 176.117 0.218 0.000 1.051 37 I CA 0.144 61.613 61.300 0.281 0.000 1.375 37 I CB 0.899 39.059 38.000 0.267 0.000 1.407 37 I HN -0.160 nan 8.210 nan 0.000 0.516 38 I N 7.348 128.044 120.570 0.210 0.000 2.512 38 I HA 0.317 4.487 4.170 -0.000 0.000 0.247 38 I C 0.693 176.893 176.117 0.140 0.000 1.094 38 I CA 0.364 61.747 61.300 0.137 0.000 1.427 38 I CB -0.053 38.000 38.000 0.089 0.000 1.149 38 I HN 0.650 nan 8.210 nan 0.000 0.438 39 A N 0.685 123.604 122.820 0.165 0.000 2.594 39 A HA 0.622 4.942 4.320 -0.000 0.000 0.296 39 A C -2.805 174.916 177.584 0.227 0.000 1.061 39 A CA -0.941 51.196 52.037 0.167 0.000 0.689 39 A CB 0.896 19.949 19.000 0.089 0.000 1.280 39 A HN -0.137 nan 8.150 nan 0.000 0.406 40 P HA 0.402 nan 4.420 nan 0.000 0.281 40 P C -0.115 177.396 177.300 0.351 0.000 1.249 40 P CA -0.255 62.995 63.100 0.249 0.000 0.810 40 P CB 1.043 32.876 31.700 0.223 0.000 1.008 41 L N 0.026 121.399 121.223 0.250 0.000 2.529 41 L HA 0.227 4.567 4.340 -0.000 0.000 0.223 41 L C 1.175 178.123 176.870 0.129 0.000 1.113 41 L CA 1.093 56.094 54.840 0.267 0.000 0.861 41 L CB -0.840 41.322 42.059 0.172 0.000 1.012 41 L HN 0.570 nan 8.230 nan 0.000 0.461 42 E N -0.543 119.678 120.200 0.036 0.000 2.366 42 E HA 0.406 4.756 4.350 -0.000 0.000 0.278 42 E C -1.650 174.916 176.600 -0.057 0.000 0.923 42 E CA -0.725 55.566 56.400 -0.181 0.000 0.761 42 E CB 2.252 31.847 29.700 -0.174 0.000 1.231 42 E HN -0.049 nan 8.360 nan 0.000 0.443 43 Y N -0.266 119.788 120.300 -0.409 0.000 2.609 43 Y HA 0.578 5.128 4.550 -0.000 0.000 0.336 43 Y C -1.519 174.229 175.900 -0.253 0.000 1.129 43 Y CA -1.301 56.660 58.100 -0.232 0.000 1.040 43 Y CB 1.413 39.786 38.460 -0.145 0.000 1.310 43 Y HN 0.507 nan 8.280 nan 0.000 0.460 44 E N 2.042 122.073 120.200 -0.281 0.000 2.052 44 E HA 0.594 4.944 4.350 -0.000 0.000 0.283 44 E C -0.052 176.179 176.600 -0.615 0.000 1.071 44 E CA 0.319 56.413 56.400 -0.509 0.000 0.851 44 E CB 1.042 30.464 29.700 -0.463 0.000 1.066 44 E HN 0.836 nan 8.360 nan 0.000 0.396 45 A N 4.734 127.120 122.820 -0.724 0.000 2.044 45 A HA 0.282 4.602 4.320 -0.000 0.000 0.213 45 A C -0.050 177.527 177.584 -0.012 0.000 1.169 45 A CA 0.069 51.912 52.037 -0.323 0.000 0.724 45 A CB -0.476 18.304 19.000 -0.365 0.000 0.840 45 A HN 0.693 nan 8.150 nan 0.000 0.463 46 F N -1.943 117.998 119.950 -0.014 0.000 2.180 46 F HA -0.101 4.426 4.527 -0.000 0.000 0.318 46 F C 0.239 176.110 175.800 0.117 0.000 0.861 46 F CA 1.240 59.263 58.000 0.038 0.000 0.913 46 F CB -1.065 37.944 39.000 0.014 0.000 4.122 46 F HN 0.821 nan 8.300 nan 0.000 0.149 47 H N -2.368 116.828 119.070 0.210 0.000 3.017 47 H HA 0.781 5.337 4.556 -0.000 0.000 0.346 47 H C -1.569 173.815 175.328 0.093 0.000 1.286 47 H CA -1.293 54.822 56.048 0.113 0.000 1.120 47 H CB 1.394 31.191 29.762 0.058 0.000 1.860 47 H HN 0.765 nan 8.280 nan 0.000 0.542 48 c N 1.356 119.989 118.600 0.055 0.000 2.319 48 c HA 0.685 5.255 4.570 -0.000 0.000 0.335 48 c C -0.290 173.817 174.090 0.028 0.000 1.274 48 c CA -0.101 56.220 56.329 -0.013 0.000 1.806 48 c CB 0.116 42.646 42.510 0.034 0.000 2.329 48 c HN 0.877 nan 8.230 nan 0.000 0.524 49 E N 0.984 121.167 120.200 -0.028 0.000 2.352 49 E HA 0.583 4.933 4.350 -0.000 0.000 0.280 49 E C -0.459 176.143 176.600 0.005 0.000 0.930 49 E CA -0.058 56.356 56.400 0.023 0.000 0.765 49 E CB 2.051 31.773 29.700 0.036 0.000 1.219 49 E HN 1.197 nan 8.360 nan 0.000 0.434 50 G N 1.860 110.671 108.800 0.017 0.000 2.347 50 G HA2 0.016 3.976 3.960 -0.000 0.000 0.477 50 G HA3 0.016 3.976 3.960 -0.000 0.000 0.477 50 G C -1.243 173.658 174.900 0.001 0.000 1.349 50 G CA -0.892 44.213 45.100 0.009 0.000 1.000 50 G HN 0.501 nan 8.290 nan 0.000 0.605 51 L N -0.805 120.416 121.223 -0.003 0.000 2.461 51 L HA 0.374 4.714 4.340 -0.000 0.000 0.272 51 L C 0.440 177.290 176.870 -0.033 0.000 1.197 51 L CA -0.212 54.619 54.840 -0.015 0.000 0.836 51 L CB 0.853 42.905 42.059 -0.012 0.000 1.105 51 L HN 0.606 nan 8.230 nan 0.000 0.477 52 c N 3.356 121.924 118.600 -0.053 0.000 2.409 52 c HA 0.431 5.001 4.570 -0.000 0.000 0.297 52 c C -0.076 173.931 174.090 -0.139 0.000 1.083 52 c CA -0.462 55.814 56.329 -0.088 0.000 1.515 52 c CB -0.852 41.609 42.510 -0.081 0.000 1.869 52 c HN 0.842 nan 8.230 nan 0.000 0.413 53 E N 1.425 121.536 120.200 -0.149 0.000 2.430 53 E HA 0.452 4.802 4.350 -0.000 0.000 0.279 53 E C -1.070 175.427 176.600 -0.172 0.000 1.003 53 E CA -0.819 55.458 56.400 -0.205 0.000 0.801 53 E CB 0.695 30.341 29.700 -0.090 0.000 1.313 53 E HN 0.280 nan 8.360 nan 0.000 0.459 54 F N 1.718 121.657 119.950 -0.020 0.000 2.623 54 F HA 0.123 4.650 4.527 -0.000 0.000 0.383 54 F C -1.486 174.303 175.800 -0.017 0.000 1.077 54 F CA -0.624 57.364 58.000 -0.021 0.000 1.268 54 F CB 0.255 39.244 39.000 -0.018 0.000 1.053 54 F HN 0.238 nan 8.300 nan 0.000 0.571 55 P HA 0.264 nan 4.420 nan 0.000 0.292 55 P C -0.974 176.385 177.300 0.098 0.000 1.283 55 P CA -0.514 62.705 63.100 0.199 0.000 0.835 55 P CB 1.278 33.041 31.700 0.104 0.000 1.017 56 L N 3.823 125.119 121.223 0.122 0.000 2.363 56 L HA 0.242 4.582 4.340 -0.000 0.000 0.286 56 L C 1.377 178.221 176.870 -0.044 0.000 1.106 56 L CA -0.398 54.437 54.840 -0.009 0.000 0.859 56 L CB -0.254 41.798 42.059 -0.012 0.000 1.223 56 L HN 0.215 nan 8.230 nan 0.000 0.446 57 R N 1.214 121.634 120.500 -0.133 0.000 2.698 57 R HA -0.036 4.304 4.340 -0.000 0.000 0.266 57 R C 1.508 177.682 176.300 -0.209 0.000 1.026 57 R CA 0.293 56.288 56.100 -0.175 0.000 1.102 57 R CB 0.506 30.643 30.300 -0.271 0.000 0.978 57 R HN 0.680 nan 8.270 nan 0.000 0.436 58 S N 1.875 117.529 115.700 -0.075 0.000 2.419 58 S HA -0.188 4.282 4.470 -0.000 0.000 0.235 58 S C 1.782 176.369 174.600 -0.021 0.000 1.019 58 S CA 1.537 59.722 58.200 -0.026 0.000 0.982 58 S CB -0.379 62.837 63.200 0.028 0.000 0.789 58 S HN 0.828 nan 8.310 nan 0.000 0.490 59 H N -0.233 118.837 119.070 0.000 0.000 2.524 59 H HA 0.110 4.666 4.556 -0.000 0.000 0.282 59 H C 1.466 176.788 175.328 -0.009 0.000 1.016 59 H CA 0.595 56.638 56.048 -0.007 0.000 1.270 59 H CB -0.403 29.350 29.762 -0.015 0.000 1.394 59 H HN 0.380 nan 8.280 nan 0.000 0.568 60 L N 1.565 122.611 121.223 -0.294 0.000 2.552 60 L HA -0.023 4.317 4.340 -0.000 0.000 0.227 60 L C 0.599 177.431 176.870 -0.063 0.000 1.146 60 L CA 0.485 55.230 54.840 -0.158 0.000 0.858 60 L CB -1.142 40.795 42.059 -0.203 0.000 0.969 60 L HN 0.278 nan 8.230 nan 0.000 0.451 61 E N 0.396 120.571 120.200 -0.042 0.000 2.024 61 E HA -0.207 4.143 4.350 -0.000 0.000 0.171 61 E C -1.849 174.746 176.600 -0.008 0.000 1.417 61 E CA -0.254 56.139 56.400 -0.011 0.000 0.650 61 E CB -1.225 28.480 29.700 0.008 0.000 1.044 61 E HN 0.386 nan 8.360 nan 0.000 0.308 62 P HA -0.040 nan 4.420 nan 0.000 0.268 62 P C 0.321 177.630 177.300 0.015 0.000 1.205 62 P CA 0.121 63.217 63.100 -0.006 0.000 0.771 62 P CB 0.696 32.387 31.700 -0.014 0.000 0.858 63 T N -0.311 114.259 114.554 0.028 0.000 2.813 63 T HA 0.087 4.437 4.350 -0.000 0.000 0.297 63 T C 1.445 176.176 174.700 0.053 0.000 1.036 63 T CA -0.528 61.599 62.100 0.045 0.000 1.044 63 T CB 0.120 69.025 68.868 0.062 0.000 0.993 63 T HN 0.253 nan 8.240 nan 0.000 0.535 64 N N 0.454 119.188 118.700 0.057 0.000 2.094 64 N HA -0.205 4.535 4.740 -0.000 0.000 0.191 64 N C 1.714 177.255 175.510 0.053 0.000 1.023 64 N CA 1.483 54.563 53.050 0.051 0.000 0.857 64 N CB -0.827 37.689 38.487 0.049 0.000 1.013 64 N HN 0.756 nan 8.380 nan 0.000 0.426 65 H N 0.900 119.973 119.070 0.006 0.000 2.352 65 H HA -0.036 4.520 4.556 -0.000 0.000 0.299 65 H C 1.725 177.050 175.328 -0.005 0.000 1.097 65 H CA 1.790 57.840 56.048 0.002 0.000 1.311 65 H CB 0.045 29.807 29.762 -0.000 0.000 1.377 65 H HN 0.207 nan 8.280 nan 0.000 0.504 66 A N 0.442 123.321 122.820 0.098 0.000 1.933 66 A HA -0.089 4.231 4.320 -0.000 0.000 0.218 66 A C 2.907 180.454 177.584 -0.062 0.000 1.175 66 A CA 1.469 53.520 52.037 0.023 0.000 0.628 66 A CB -0.842 18.174 19.000 0.026 0.000 0.814 66 A HN 0.301 nan 8.150 nan 0.000 0.444 67 V N 0.175 120.074 119.914 -0.024 0.000 2.295 67 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 67 V C 2.422 178.526 176.094 0.017 0.000 1.049 67 V CA 2.133 64.444 62.300 0.019 0.000 1.024 67 V CB -0.671 31.198 31.823 0.077 0.000 0.648 67 V HN 0.581 nan 8.190 nan 0.000 0.447 68 I N -0.456 120.086 120.570 -0.046 0.000 2.179 68 I HA -0.310 3.860 4.170 -0.000 0.000 0.242 68 I C 2.668 178.716 176.117 -0.116 0.000 1.088 68 I CA 1.853 63.109 61.300 -0.074 0.000 1.357 68 I CB -0.380 37.539 38.000 -0.136 0.000 1.051 68 I HN 0.366 nan 8.210 nan 0.000 0.409 69 Q N 0.335 120.006 119.800 -0.216 0.000 2.084 69 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 69 Q C 2.128 178.058 176.000 -0.117 0.000 0.978 69 Q CA 2.225 57.926 55.803 -0.170 0.000 0.844 69 Q CB 0.006 28.645 28.738 -0.165 0.000 0.898 69 Q HN 0.443 nan 8.270 nan 0.000 0.426 70 T N 1.326 115.781 114.554 -0.165 0.000 2.788 70 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 70 T C 1.663 176.272 174.700 -0.151 0.000 1.044 70 T CA 1.148 63.065 62.100 -0.304 0.000 1.139 70 T CB -0.212 68.266 68.868 -0.649 0.000 0.867 70 T HN 0.239 nan 8.240 nan 0.000 0.454 71 L N 0.697 121.974 121.223 0.090 0.000 2.027 71 L HA 0.092 4.432 4.340 -0.000 0.000 0.206 71 L C 2.314 179.264 176.870 0.133 0.000 1.074 71 L CA 1.715 56.742 54.840 0.311 0.000 0.745 71 L CB -0.566 41.641 42.059 0.247 0.000 0.898 71 L HN 0.220 nan 8.230 nan 0.000 0.433 72 M N -0.479 119.148 119.600 0.046 0.000 2.117 72 M HA -0.225 4.255 4.480 -0.000 0.000 0.262 72 M C 2.108 178.418 176.300 0.016 0.000 1.065 72 M CA 2.171 57.482 55.300 0.018 0.000 1.114 72 M CB -0.670 31.922 32.600 -0.012 0.000 1.361 72 M HN 0.495 nan 8.290 nan 0.000 0.408 73 N N -0.144 118.555 118.700 -0.002 0.000 2.149 73 N HA -0.172 4.568 4.740 -0.000 0.000 0.188 73 N C 1.702 177.223 175.510 0.020 0.000 1.019 73 N CA 1.765 54.812 53.050 -0.006 0.000 0.857 73 N CB -0.035 38.430 38.487 -0.038 0.000 0.997 73 N HN 0.165 nan 8.380 nan 0.000 0.426 74 S N -0.707 115.029 115.700 0.059 0.000 2.387 74 S HA 0.024 4.494 4.470 -0.000 0.000 0.226 74 S C 1.854 176.500 174.600 0.075 0.000 1.026 74 S CA 0.858 59.120 58.200 0.103 0.000 0.972 74 S CB -0.197 63.151 63.200 0.247 0.000 0.814 74 S HN 0.391 nan 8.310 nan 0.000 0.477 75 M N 0.289 119.928 119.600 0.066 0.000 2.175 75 M HA 0.047 4.527 4.480 -0.000 0.000 0.264 75 M C 0.123 176.439 176.300 0.026 0.000 1.063 75 M CA 1.047 56.371 55.300 0.039 0.000 1.119 75 M CB 0.047 32.666 32.600 0.032 0.000 1.377 75 M HN 0.154 nan 8.290 nan 0.000 0.415 76 D N -0.663 119.751 120.400 0.022 0.000 2.527 76 D HA 0.173 4.813 4.640 -0.000 0.000 0.242 76 D C -2.223 174.084 176.300 0.011 0.000 1.285 76 D CA -1.468 52.541 54.000 0.014 0.000 0.886 76 D CB 1.000 41.807 40.800 0.011 0.000 1.402 76 D HN -0.103 nan 8.370 nan 0.000 0.528 77 P HA -0.119 nan 4.420 nan 0.000 0.225 77 P C 1.129 178.432 177.300 0.004 0.000 1.148 77 P CA 0.708 63.812 63.100 0.006 0.000 0.779 77 P CB 0.725 32.429 31.700 0.007 0.000 0.780 78 E N 0.143 120.347 120.200 0.006 0.000 2.072 78 E HA -0.092 4.258 4.350 -0.000 0.000 0.190 78 E C 2.028 178.630 176.600 0.005 0.000 0.982 78 E CA 1.285 57.688 56.400 0.005 0.000 0.803 78 E CB -0.229 29.474 29.700 0.005 0.000 0.755 78 E HN 0.092 nan 8.360 nan 0.000 0.453 79 S N -0.657 115.046 115.700 0.005 0.000 2.345 79 S HA -0.011 4.459 4.470 -0.000 0.000 0.219 79 S C 0.527 175.129 174.600 0.004 0.000 1.031 79 S CA 1.190 59.393 58.200 0.005 0.000 0.984 79 S CB 0.194 63.397 63.200 0.005 0.000 0.874 79 S HN 0.177 nan 8.310 nan 0.000 0.451 80 T N 3.723 118.278 114.554 0.002 0.000 2.812 80 T HA 0.434 4.784 4.350 -0.000 0.000 0.282 80 T C -2.796 171.902 174.700 -0.005 0.000 0.990 80 T CA -1.417 60.683 62.100 -0.001 0.000 0.960 80 T CB 2.118 70.982 68.868 -0.007 0.000 0.948 80 T HN 0.065 nan 8.240 nan 0.000 0.438 81 P HA 0.309 nan 4.420 nan 0.000 0.274 81 P C -2.717 174.572 177.300 -0.018 0.000 1.246 81 P CA -1.691 61.405 63.100 -0.007 0.000 0.795 81 P CB -0.238 31.463 31.700 0.001 0.000 1.006 82 P HA 0.038 nan 4.420 nan 0.000 0.274 82 P C 0.300 177.578 177.300 -0.037 0.000 1.237 82 P CA 0.167 63.237 63.100 -0.050 0.000 0.793 82 P CB -0.013 31.657 31.700 -0.051 0.000 0.977 83 T N -0.934 113.588 114.554 -0.053 0.000 2.652 83 T HA 0.213 4.563 4.350 -0.000 0.000 0.319 83 T C 0.129 174.814 174.700 -0.025 0.000 1.029 83 T CA -0.320 61.764 62.100 -0.027 0.000 0.990 83 T CB -0.053 68.793 68.868 -0.036 0.000 1.098 83 T HN 0.502 nan 8.240 nan 0.000 0.520 84 C N 0.030 119.324 119.300 -0.011 0.000 2.634 84 C HA 0.606 5.066 4.460 -0.000 0.000 0.313 84 C C 0.553 175.542 174.990 -0.003 0.000 1.198 84 C CA -1.028 57.987 59.018 -0.004 0.000 1.605 84 C CB 0.989 28.733 27.740 0.007 0.000 2.196 84 C HN 1.178 nan 8.230 nan 0.000 0.486 85 c N 5.835 124.436 118.600 0.002 0.000 2.442 85 c HA 0.684 5.254 4.570 -0.000 0.000 0.362 85 c C 0.125 174.228 174.090 0.022 0.000 1.242 85 c CA 0.102 56.435 56.329 0.006 0.000 1.741 85 c CB -2.035 40.479 42.510 0.007 0.000 2.378 85 c HN 0.782 nan 8.230 nan 0.000 0.549 86 V N 4.062 123.989 119.914 0.021 0.000 3.159 86 V HA 0.748 4.868 4.120 -0.000 0.000 0.308 86 V C -2.979 173.135 176.094 0.033 0.000 1.190 86 V CA -2.461 59.859 62.300 0.033 0.000 1.037 86 V CB 1.612 33.452 31.823 0.029 0.000 1.060 86 V HN 0.562 nan 8.190 nan 0.000 0.437 87 P HA 0.289 nan 4.420 nan 0.000 0.271 87 P C 0.588 177.910 177.300 0.036 0.000 1.220 87 P CA 0.414 63.541 63.100 0.046 0.000 0.768 87 P CB 0.817 32.557 31.700 0.067 0.000 0.848 88 T N 0.498 115.069 114.554 0.029 0.000 2.990 88 T HA 0.258 4.608 4.350 -0.000 0.000 0.250 88 T C 0.624 175.341 174.700 0.027 0.000 1.041 88 T CA -0.009 62.106 62.100 0.025 0.000 1.010 88 T CB 0.287 69.167 68.868 0.020 0.000 1.003 88 T HN 0.206 nan 8.240 nan 0.000 0.499 89 R N 0.304 120.823 120.500 0.030 0.000 2.574 89 R HA 0.728 5.068 4.340 -0.000 0.000 0.288 89 R C -1.812 174.517 176.300 0.049 0.000 1.004 89 R CA -0.630 55.490 56.100 0.034 0.000 0.895 89 R CB 1.937 32.252 30.300 0.025 0.000 1.191 89 R HN 0.138 nan 8.270 nan 0.000 0.444 90 L N 0.844 122.102 121.223 0.059 0.000 2.333 90 L HA 0.631 4.971 4.340 -0.000 0.000 0.263 90 L C -0.275 176.644 176.870 0.082 0.000 1.014 90 L CA -0.623 54.267 54.840 0.084 0.000 0.820 90 L CB 2.285 44.401 42.059 0.095 0.000 1.352 90 L HN 0.691 nan 8.230 nan 0.000 0.421 91 S N -0.135 115.628 115.700 0.105 0.000 2.599 91 S HA 0.821 5.291 4.470 -0.000 0.000 0.294 91 S C -2.961 171.699 174.600 0.101 0.000 1.094 91 S CA -1.537 56.718 58.200 0.093 0.000 0.931 91 S CB 2.244 65.499 63.200 0.092 0.000 1.093 91 S HN 0.346 nan 8.310 nan 0.000 0.488 92 P HA 0.535 nan 4.420 nan 0.000 0.276 92 P C -0.629 176.711 177.300 0.066 0.000 1.252 92 P CA -0.644 62.497 63.100 0.068 0.000 0.802 92 P CB 0.494 32.212 31.700 0.030 0.000 1.035 93 I N -3.121 117.482 120.570 0.054 0.000 3.002 93 I HA 0.644 4.814 4.170 -0.000 0.000 0.310 93 I C -0.645 175.522 176.117 0.084 0.000 1.087 93 I CA -0.979 60.345 61.300 0.040 0.000 1.017 93 I CB 2.253 40.200 38.000 -0.089 0.000 1.226 93 I HN 0.038 nan 8.210 nan 0.000 0.443 94 S N 3.226 118.996 115.700 0.116 0.000 2.501 94 S HA 0.705 5.175 4.470 -0.000 0.000 0.301 94 S C -0.478 174.365 174.600 0.406 0.000 1.096 94 S CA -0.531 57.723 58.200 0.089 0.000 1.063 94 S CB 1.328 64.338 63.200 -0.316 0.000 1.042 94 S HN 0.436 nan 8.310 nan 0.000 0.494 95 I N 2.859 123.704 120.570 0.458 0.000 2.436 95 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 95 I C -1.041 175.452 176.117 0.626 0.000 1.010 95 I CA -0.812 60.797 61.300 0.514 0.000 1.098 95 I CB 1.668 39.896 38.000 0.379 0.000 1.266 95 I HN 0.356 nan 8.210 nan 0.000 0.434 96 L N 8.796 130.281 121.223 0.437 0.000 2.264 96 L HA 0.611 4.951 4.340 -0.000 0.000 0.289 96 L C -0.912 176.118 176.870 0.267 0.000 1.044 96 L CA 0.119 55.095 54.840 0.226 0.000 0.807 96 L CB 0.343 42.392 42.059 -0.018 0.000 1.192 96 L HN 0.484 nan 8.230 nan 0.000 0.425 97 F N 3.201 123.211 119.950 0.099 0.000 2.686 97 F HA 0.673 5.199 4.527 -0.000 0.000 0.311 97 F C -1.218 174.634 175.800 0.087 0.000 1.128 97 F CA -1.362 56.689 58.000 0.084 0.000 0.946 97 F CB 0.832 39.860 39.000 0.048 0.000 1.336 97 F HN 0.143 nan 8.300 nan 0.000 0.457 98 I N 2.708 123.474 120.570 0.327 0.000 2.331 98 I HA 0.228 4.398 4.170 -0.000 0.000 0.292 98 I C -0.370 176.013 176.117 0.443 0.000 0.998 98 I CA -0.333 61.119 61.300 0.252 0.000 1.267 98 I CB 0.964 39.099 38.000 0.226 0.000 1.386 98 I HN 0.716 nan 8.210 nan 0.000 0.476 99 D N 3.642 124.198 120.400 0.260 0.000 2.478 99 D HA 0.150 4.790 4.640 -0.000 0.000 0.269 99 D C 1.018 177.418 176.300 0.167 0.000 1.232 99 D CA -0.574 53.558 54.000 0.219 0.000 1.059 99 D CB 0.419 41.307 40.800 0.147 0.000 1.104 99 D HN 0.440 nan 8.370 nan 0.000 0.566 100 S N -0.566 115.160 115.700 0.043 0.000 2.368 100 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 100 S C 1.967 176.619 174.600 0.088 0.000 1.030 100 S CA 0.940 59.181 58.200 0.070 0.000 0.999 100 S CB -0.853 62.336 63.200 -0.018 0.000 0.844 100 S HN 0.699 nan 8.310 nan 0.000 0.459 101 A N 1.228 124.081 122.820 0.054 0.000 2.209 101 A HA 0.136 4.456 4.320 -0.000 0.000 0.212 101 A C 1.104 178.720 177.584 0.052 0.000 1.158 101 A CA 0.842 52.905 52.037 0.043 0.000 0.742 101 A CB -0.796 18.217 19.000 0.021 0.000 0.790 101 A HN 0.520 nan 8.150 nan 0.000 0.472 102 N N -1.425 117.324 118.700 0.080 0.000 2.882 102 N HA -0.125 4.615 4.740 -0.000 0.000 0.249 102 N C -1.132 174.402 175.510 0.041 0.000 1.079 102 N CA 0.808 53.903 53.050 0.076 0.000 0.800 102 N CB -1.784 36.739 38.487 0.060 0.000 1.124 102 N HN 0.535 nan 8.380 nan 0.000 0.557 103 N N -0.161 118.553 118.700 0.025 0.000 2.518 103 N HA 0.273 5.013 4.740 -0.000 0.000 0.283 103 N C -0.262 175.221 175.510 -0.045 0.000 1.119 103 N CA -0.229 52.813 53.050 -0.014 0.000 0.983 103 N CB 1.161 39.630 38.487 -0.030 0.000 1.139 103 N HN 0.010 nan 8.380 nan 0.000 0.465 104 V N 2.094 121.969 119.914 -0.065 0.000 2.389 104 V HA 0.214 4.334 4.120 -0.000 0.000 0.264 104 V C 0.370 176.354 176.094 -0.184 0.000 1.049 104 V CA -0.547 61.687 62.300 -0.110 0.000 0.932 104 V CB 0.620 32.401 31.823 -0.070 0.000 1.011 104 V HN 0.271 nan 8.190 nan 0.000 0.475 105 V N 5.259 124.942 119.914 -0.384 0.000 2.581 105 V HA 0.454 4.574 4.120 -0.000 0.000 0.303 105 V C -0.859 174.999 176.094 -0.392 0.000 1.041 105 V CA -0.809 61.199 62.300 -0.488 0.000 0.907 105 V CB 1.938 33.231 31.823 -0.883 0.000 0.994 105 V HN 0.732 nan 8.190 nan 0.000 0.442 106 Y N 4.075 124.184 120.300 -0.319 0.000 2.402 106 Y HA 0.545 5.095 4.550 -0.000 0.000 0.325 106 Y C -0.398 175.439 175.900 -0.106 0.000 1.009 106 Y CA -1.336 56.663 58.100 -0.168 0.000 1.278 106 Y CB 1.154 39.557 38.460 -0.094 0.000 1.105 106 Y HN 0.642 nan 8.280 nan 0.000 0.476 107 K N 4.641 124.976 120.400 -0.108 0.000 2.270 107 K HA 0.363 4.683 4.320 -0.000 0.000 0.255 107 K C -0.948 175.427 176.600 -0.375 0.000 0.936 107 K CA -0.823 55.314 56.287 -0.250 0.000 0.809 107 K CB 1.595 34.031 32.500 -0.107 0.000 1.131 107 K HN 0.757 nan 8.250 nan 0.000 0.427 108 Q N 2.879 122.398 119.800 -0.469 0.000 2.267 108 Q HA 0.184 4.524 4.340 -0.000 0.000 0.255 108 Q C -1.535 174.177 176.000 -0.481 0.000 0.923 108 Q CA -0.393 55.196 55.803 -0.356 0.000 0.925 108 Q CB 0.663 29.237 28.738 -0.272 0.000 1.195 108 Q HN 0.475 nan 8.270 nan 0.000 0.417 109 Y N 2.401 122.664 120.300 -0.061 0.000 2.335 109 Y HA 0.230 4.780 4.550 -0.000 0.000 0.338 109 Y C 0.063 175.955 175.900 -0.013 0.000 0.977 109 Y CA -0.932 57.150 58.100 -0.031 0.000 1.114 109 Y CB 1.321 39.770 38.460 -0.018 0.000 1.182 109 Y HN 0.524 nan 8.280 nan 0.000 0.463 110 E N 2.283 122.544 120.200 0.101 0.000 2.392 110 E HA 0.051 4.401 4.350 -0.000 0.000 0.259 110 E C -0.284 176.384 176.600 0.114 0.000 1.108 110 E CA 0.028 56.475 56.400 0.079 0.000 0.916 110 E CB 0.383 30.109 29.700 0.043 0.000 0.989 110 E HN 0.638 nan 8.360 nan 0.000 0.432 111 D N 1.049 121.510 120.400 0.102 0.000 2.716 111 D HA -0.183 4.457 4.640 -0.000 0.000 0.239 111 D C 0.565 176.955 176.300 0.150 0.000 1.125 111 D CA 0.457 54.525 54.000 0.113 0.000 0.681 111 D CB -0.522 40.335 40.800 0.096 0.000 1.070 111 D HN 0.334 nan 8.370 nan 0.000 0.432 112 M N -1.011 118.692 119.600 0.172 0.000 2.567 112 M HA 0.096 4.576 4.480 -0.000 0.000 0.261 112 M C 0.740 177.250 176.300 0.349 0.000 1.180 112 M CA 0.657 56.100 55.300 0.239 0.000 1.143 112 M CB 0.743 33.420 32.600 0.129 0.000 1.319 112 M HN -0.106 nan 8.290 nan 0.000 0.490 113 V N 1.286 121.375 119.914 0.290 0.000 2.487 113 V HA 0.332 4.452 4.120 -0.000 0.000 0.298 113 V C -0.096 176.160 176.094 0.269 0.000 1.028 113 V CA -1.041 61.464 62.300 0.341 0.000 0.860 113 V CB 2.464 34.496 31.823 0.349 0.000 0.991 113 V HN -0.116 nan 8.190 nan 0.000 0.427 114 V N 4.986 125.081 119.914 0.301 0.000 2.479 114 V HA 0.161 4.281 4.120 -0.000 0.000 0.281 114 V C 1.116 177.267 176.094 0.095 0.000 1.031 114 V CA 0.195 62.608 62.300 0.187 0.000 1.038 114 V CB 0.861 32.792 31.823 0.181 0.000 0.981 114 V HN 0.955 nan 8.190 nan 0.000 0.478 115 E N 2.561 122.785 120.200 0.039 0.000 2.251 115 E HA 0.101 4.451 4.350 -0.000 0.000 0.194 115 E C 0.692 177.247 176.600 -0.074 0.000 0.964 115 E CA 0.570 56.953 56.400 -0.028 0.000 0.868 115 E CB 0.819 30.527 29.700 0.014 0.000 0.828 115 E HN 0.770 nan 8.360 nan 0.000 0.481 116 S N -0.672 115.006 115.700 -0.035 0.000 2.541 116 S HA 0.504 4.974 4.470 -0.000 0.000 0.271 116 S C -0.499 174.098 174.600 -0.006 0.000 1.133 116 S CA -0.975 57.207 58.200 -0.031 0.000 0.876 116 S CB 1.525 64.722 63.200 -0.005 0.000 1.105 116 S HN 0.049 nan 8.310 nan 0.000 0.470 117 c N 1.192 119.793 118.600 0.002 0.000 2.399 117 c HA 1.052 5.622 4.570 -0.000 0.000 0.348 117 c C 0.940 175.047 174.090 0.027 0.000 1.183 117 c CA 0.202 56.540 56.329 0.015 0.000 2.023 117 c CB 0.905 43.418 42.510 0.005 0.000 2.361 117 c HN 1.322 nan 8.230 nan 0.000 0.521 118 G N 0.003 108.810 108.800 0.013 0.000 2.623 118 G HA2 0.551 4.511 3.960 -0.000 0.000 0.290 118 G HA3 0.551 4.511 3.960 -0.000 0.000 0.290 118 G C -1.744 173.148 174.900 -0.013 0.000 1.437 118 G CA -0.253 44.845 45.100 -0.004 0.000 0.798 118 G HN 0.786 nan 8.290 nan 0.000 0.488 119 c N 1.106 119.687 118.600 -0.031 0.000 2.307 119 c HA 0.868 5.438 4.570 -0.000 0.000 0.340 119 c C 0.360 174.439 174.090 -0.017 0.000 1.275 119 c CA -0.657 55.651 56.329 -0.035 0.000 1.811 119 c CB -0.055 42.413 42.510 -0.070 0.000 2.372 119 c HN 0.625 nan 8.230 nan 0.000 0.531 120 R N 0.000 120.498 120.500 -0.003 0.000 2.786 120 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 120 R CA 0.000 56.111 56.100 0.018 0.000 0.921 120 R CB 0.000 30.307 30.300 0.011 0.000 0.687 120 R HN 0.000 nan 8.270 nan 0.000 0.535