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 1fwc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPGEYHVKP GQIALNTGRA TCRVVVENHG DRPIQVGSHY HFAEVNPALK DATA SEQUENCE FDRQQAAGYR LNIPAGTAVR FEPGQKREVE LVAFAGHRAV FGFRGEVMGP DATA SEQUENCE L VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 I N 6.568 127.130 120.570 -0.014 0.000 2.439 2 I HA 0.389 4.559 4.170 -0.000 0.000 0.285 2 I C -2.155 173.954 176.117 -0.013 0.000 1.021 2 I CA -1.728 59.561 61.300 -0.018 0.000 1.091 2 I CB 2.515 40.500 38.000 -0.025 0.000 1.242 2 I HN 0.427 nan 8.210 nan 0.000 0.439 3 P HA 0.034 nan 4.420 nan 0.000 0.261 3 P C 0.811 178.106 177.300 -0.008 0.000 1.183 3 P CA 0.655 63.751 63.100 -0.006 0.000 0.761 3 P CB 0.471 32.166 31.700 -0.008 0.000 0.785 4 G N 1.907 110.715 108.800 0.013 0.000 2.203 4 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.263 4 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.263 4 G C 0.186 175.101 174.900 0.026 0.000 1.012 4 G CA 0.363 45.482 45.100 0.031 0.000 0.749 4 G HN 0.724 nan 8.290 nan 0.000 0.512 5 E N -0.310 119.903 120.200 0.022 0.000 2.404 5 E HA 0.409 4.758 4.350 -0.000 0.000 0.261 5 E C -0.118 176.600 176.600 0.196 0.000 1.074 5 E CA -0.606 55.804 56.400 0.017 0.000 0.917 5 E CB 0.707 30.414 29.700 0.012 0.000 0.965 5 E HN 0.483 nan 8.360 nan 0.000 0.433 6 Y N 0.149 120.474 120.300 0.043 0.000 2.376 6 Y HA 0.191 4.741 4.550 -0.000 0.000 0.325 6 Y C 0.323 176.297 175.900 0.124 0.000 1.199 6 Y CA -0.938 57.202 58.100 0.067 0.000 1.206 6 Y CB 1.457 39.947 38.460 0.049 0.000 1.229 6 Y HN 0.655 nan 8.280 nan 0.000 0.480 7 H N 1.927 121.090 119.070 0.155 0.000 2.569 7 H HA 0.344 4.900 4.556 -0.000 0.000 0.247 7 H C -1.644 173.711 175.328 0.044 0.000 1.346 7 H CA -0.589 55.507 56.048 0.080 0.000 1.502 7 H CB 0.435 30.226 29.762 0.049 0.000 1.512 7 H HN 0.380 nan 8.280 nan 0.000 0.502 8 V N 5.311 125.290 119.914 0.109 0.000 2.508 8 V HA -0.007 4.113 4.120 -0.000 0.000 0.281 8 V C 0.371 176.421 176.094 -0.073 0.000 1.041 8 V CA -0.252 62.043 62.300 -0.008 0.000 1.016 8 V CB 0.611 32.467 31.823 0.055 0.000 0.984 8 V HN 0.656 nan 8.190 nan 0.000 0.478 9 K N 7.294 127.613 120.400 -0.136 0.000 2.298 9 K HA 0.442 4.762 4.320 -0.000 0.000 0.280 9 K C -2.191 174.379 176.600 -0.051 0.000 1.032 9 K CA -1.175 55.035 56.287 -0.127 0.000 0.958 9 K CB 0.361 32.778 32.500 -0.137 0.000 0.978 9 K HN 0.490 nan 8.250 nan 0.000 0.472 10 P HA 0.226 nan 4.420 nan 0.000 0.269 10 P C 0.094 177.388 177.300 -0.011 0.000 1.215 10 P CA 0.034 63.131 63.100 -0.005 0.000 0.780 10 P CB 0.978 32.682 31.700 0.006 0.000 0.898 11 G N 0.834 109.631 108.800 -0.004 0.000 2.320 11 G HA2 0.166 4.126 3.960 -0.000 0.000 0.274 11 G HA3 0.166 4.126 3.960 -0.000 0.000 0.274 11 G C -2.026 172.872 174.900 -0.003 0.000 1.324 11 G CA -0.712 44.385 45.100 -0.006 0.000 0.957 11 G HN 0.609 nan 8.290 nan 0.000 0.481 12 Q N -0.954 118.843 119.800 -0.005 0.000 2.456 12 Q HA 0.630 4.970 4.340 -0.000 0.000 0.284 12 Q C -1.093 174.905 176.000 -0.004 0.000 1.061 12 Q CA -1.014 54.788 55.803 -0.002 0.000 0.799 12 Q CB 2.724 31.461 28.738 -0.002 0.000 1.445 12 Q HN 0.478 nan 8.270 nan 0.000 0.411 13 I N 1.381 121.950 120.570 -0.001 0.000 2.378 13 I HA 0.467 4.637 4.170 -0.000 0.000 0.291 13 I C -0.258 175.860 176.117 0.002 0.000 0.992 13 I CA -0.523 60.777 61.300 -0.001 0.000 1.154 13 I CB 1.282 39.283 38.000 0.002 0.000 1.315 13 I HN 0.663 nan 8.210 nan 0.000 0.448 14 A N 8.040 130.860 122.820 0.001 0.000 2.309 14 A HA 0.657 4.977 4.320 -0.000 0.000 0.290 14 A C -0.199 177.388 177.584 0.005 0.000 1.206 14 A CA -0.401 51.637 52.037 0.001 0.000 0.850 14 A CB 0.264 19.264 19.000 -0.000 0.000 1.118 14 A HN 0.695 nan 8.150 nan 0.000 0.523 15 L N 1.925 123.153 121.223 0.007 0.000 2.343 15 L HA 0.328 4.668 4.340 -0.000 0.000 0.275 15 L C 0.378 177.255 176.870 0.011 0.000 1.056 15 L CA -0.712 54.136 54.840 0.013 0.000 0.804 15 L CB 0.658 42.727 42.059 0.017 0.000 1.203 15 L HN 0.935 nan 8.230 nan 0.000 0.440 16 N N -0.293 118.418 118.700 0.018 0.000 2.707 16 N HA -0.191 4.549 4.740 -0.000 0.000 0.253 16 N C -0.218 175.297 175.510 0.008 0.000 0.998 16 N CA 0.716 53.775 53.050 0.015 0.000 0.751 16 N CB -1.140 37.351 38.487 0.007 0.000 0.920 16 N HN 0.857 nan 8.380 nan 0.000 0.539 17 T N -2.917 111.643 114.554 0.008 0.000 2.918 17 T HA 0.446 4.796 4.350 -0.000 0.000 0.302 17 T C 1.467 176.170 174.700 0.005 0.000 1.045 17 T CA -0.012 62.092 62.100 0.005 0.000 1.114 17 T CB 1.694 70.564 68.868 0.004 0.000 0.965 17 T HN 0.837 nan 8.240 nan 0.000 0.540 18 G N 1.880 110.683 108.800 0.004 0.000 2.176 18 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.252 18 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.252 18 G C 0.002 174.904 174.900 0.005 0.000 1.024 18 G CA 0.122 45.225 45.100 0.005 0.000 0.755 18 G HN 0.973 nan 8.290 nan 0.000 0.507 19 R N -0.449 120.054 120.500 0.005 0.000 2.686 19 R HA 0.713 5.053 4.340 -0.000 0.000 0.286 19 R C 0.464 176.772 176.300 0.015 0.000 0.969 19 R CA -0.276 55.825 56.100 0.002 0.000 0.898 19 R CB 1.632 31.929 30.300 -0.005 0.000 1.183 19 R HN 0.604 nan 8.270 nan 0.000 0.456 20 A N 1.528 124.359 122.820 0.019 0.000 2.511 20 A HA 0.294 4.614 4.320 -0.000 0.000 0.242 20 A C 0.233 177.908 177.584 0.151 0.000 1.069 20 A CA 0.314 52.394 52.037 0.071 0.000 0.763 20 A CB -0.021 19.027 19.000 0.080 0.000 1.001 20 A HN 0.751 nan 8.150 nan 0.000 0.498 21 T N -1.484 113.156 114.554 0.144 0.000 2.887 21 T HA 0.721 5.071 4.350 -0.000 0.000 0.292 21 T C -0.382 174.328 174.700 0.017 0.000 1.087 21 T CA -0.208 61.966 62.100 0.122 0.000 1.009 21 T CB 1.022 69.906 68.868 0.027 0.000 1.203 21 T HN 2.043 nan 8.240 nan 0.000 0.518 22 C N 0.126 119.351 119.300 -0.124 0.000 3.241 22 C HA 0.818 5.278 4.460 -0.000 0.000 0.348 22 C C -0.953 173.907 174.990 -0.216 0.000 1.180 22 C CA -1.140 57.754 59.018 -0.207 0.000 1.273 22 C CB 0.895 28.414 27.740 -0.368 0.000 1.620 22 C HN 1.208 nan 8.230 nan 0.000 0.510 23 R N 1.617 122.021 120.500 -0.160 0.000 2.474 23 R HA 0.881 5.221 4.340 -0.000 0.000 0.295 23 R C -1.197 175.022 176.300 -0.135 0.000 0.980 23 R CA -0.601 55.413 56.100 -0.144 0.000 0.934 23 R CB 2.025 32.269 30.300 -0.093 0.000 1.101 23 R HN 0.670 nan 8.270 nan 0.000 0.469 24 V N 2.430 122.261 119.914 -0.138 0.000 2.808 24 V HA 0.233 4.353 4.120 -0.000 0.000 0.308 24 V C -0.407 175.666 176.094 -0.035 0.000 1.099 24 V CA -0.957 61.296 62.300 -0.079 0.000 0.920 24 V CB 2.503 34.267 31.823 -0.097 0.000 1.014 24 V HN 0.456 nan 8.190 nan 0.000 0.425 25 V N 4.923 124.854 119.914 0.029 0.000 2.432 25 V HA 0.465 4.585 4.120 -0.000 0.000 0.275 25 V C -0.115 176.049 176.094 0.117 0.000 1.043 25 V CA -0.212 62.127 62.300 0.063 0.000 0.925 25 V CB 1.514 33.375 31.823 0.062 0.000 0.985 25 V HN 0.616 nan 8.190 nan 0.000 0.466 26 V N 4.568 124.562 119.914 0.132 0.000 2.680 26 V HA 0.572 4.692 4.120 -0.000 0.000 0.309 26 V C -0.289 175.897 176.094 0.153 0.000 1.052 26 V CA -0.698 61.678 62.300 0.127 0.000 0.908 26 V CB 1.981 33.788 31.823 -0.026 0.000 1.001 26 V HN 0.937 nan 8.190 nan 0.000 0.431 27 E N 2.819 123.104 120.200 0.140 0.000 2.246 27 E HA 0.327 4.677 4.350 -0.000 0.000 0.266 27 E C -1.107 175.611 176.600 0.197 0.000 0.880 27 E CA -0.752 55.761 56.400 0.189 0.000 0.762 27 E CB 1.523 31.379 29.700 0.259 0.000 1.180 27 E HN 0.682 nan 8.360 nan 0.000 0.416 28 N N 2.702 121.487 118.700 0.141 0.000 2.402 28 N HA 0.058 4.798 4.740 -0.000 0.000 0.252 28 N C -0.398 175.197 175.510 0.143 0.000 1.118 28 N CA 0.253 53.368 53.050 0.108 0.000 0.945 28 N CB 0.463 39.013 38.487 0.104 0.000 1.147 28 N HN 0.518 nan 8.380 nan 0.000 0.495 29 H N 0.802 119.867 119.070 -0.008 0.000 2.539 29 H HA 0.312 4.868 4.556 -0.000 0.000 0.269 29 H C 1.083 176.409 175.328 -0.004 0.000 0.980 29 H CA 0.170 56.216 56.048 -0.003 0.000 1.152 29 H CB 0.226 29.982 29.762 -0.011 0.000 1.407 29 H HN 0.547 nan 8.280 nan 0.000 0.564 30 G N 0.002 108.858 108.800 0.093 0.000 2.547 30 G HA2 0.121 4.081 3.960 -0.000 0.000 0.291 30 G HA3 0.121 4.081 3.960 -0.000 0.000 0.291 30 G C 0.283 175.203 174.900 0.033 0.000 1.211 30 G CA -0.248 44.883 45.100 0.051 0.000 0.950 30 G HN 0.360 nan 8.290 nan 0.000 0.504 31 D N -1.557 118.858 120.400 0.025 0.000 2.340 31 D HA 0.078 4.718 4.640 -0.000 0.000 0.217 31 D C 0.768 177.080 176.300 0.021 0.000 1.081 31 D CA -0.068 53.943 54.000 0.018 0.000 0.842 31 D CB 0.400 41.208 40.800 0.013 0.000 0.934 31 D HN 0.227 nan 8.370 nan 0.000 0.511 32 R N 0.720 121.235 120.500 0.026 0.000 2.750 32 R HA 0.472 4.812 4.340 -0.000 0.000 0.281 32 R C -2.628 173.695 176.300 0.039 0.000 0.972 32 R CA -1.902 54.215 56.100 0.027 0.000 0.912 32 R CB 2.215 32.528 30.300 0.021 0.000 1.187 32 R HN -0.033 nan 8.270 nan 0.000 0.464 33 P HA 0.117 nan 4.420 nan 0.000 0.271 33 P C -0.719 176.623 177.300 0.069 0.000 1.218 33 P CA 0.247 63.386 63.100 0.065 0.000 0.780 33 P CB 0.932 32.664 31.700 0.052 0.000 0.901 34 I N 1.618 122.257 120.570 0.114 0.000 2.533 34 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 34 I C 0.058 176.287 176.117 0.187 0.000 1.056 34 I CA -0.657 60.704 61.300 0.103 0.000 1.057 34 I CB 2.399 40.429 38.000 0.050 0.000 1.240 34 I HN 0.311 nan 8.210 nan 0.000 0.423 35 Q N 5.225 125.093 119.800 0.113 0.000 2.330 35 Q HA 0.636 4.976 4.340 -0.000 0.000 0.269 35 Q C -1.833 174.219 176.000 0.088 0.000 1.022 35 Q CA -0.632 55.244 55.803 0.122 0.000 0.796 35 Q CB 2.464 31.242 28.738 0.066 0.000 1.271 35 Q HN 0.515 nan 8.270 nan 0.000 0.450 36 V N 2.955 122.961 119.914 0.155 0.000 2.459 36 V HA 0.649 4.769 4.120 -0.000 0.000 0.295 36 V C 0.614 176.808 176.094 0.165 0.000 1.029 36 V CA -0.582 61.790 62.300 0.121 0.000 0.874 36 V CB 1.513 33.478 31.823 0.237 0.000 0.985 36 V HN 0.889 nan 8.190 nan 0.000 0.438 37 G N 2.033 110.940 108.800 0.179 0.000 2.572 37 G HA2 0.353 4.313 3.960 -0.000 0.000 0.261 37 G HA3 0.353 4.313 3.960 -0.000 0.000 0.261 37 G C 1.156 176.224 174.900 0.280 0.000 1.197 37 G CA 0.320 45.558 45.100 0.230 0.000 0.870 37 G HN 0.957 nan 8.290 nan 0.000 0.548 38 S N -0.161 115.693 115.700 0.257 0.000 2.383 38 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 38 S C 1.541 176.241 174.600 0.166 0.000 1.030 38 S CA 1.776 60.102 58.200 0.211 0.000 1.002 38 S CB -0.336 63.015 63.200 0.251 0.000 0.829 38 S HN 0.635 nan 8.310 nan 0.000 0.467 39 H N -1.021 118.221 119.070 0.287 0.000 2.594 39 H HA 0.407 4.963 4.556 -0.000 0.000 0.279 39 H C -0.379 175.262 175.328 0.520 0.000 1.042 39 H CA -0.732 55.543 56.048 0.377 0.000 1.177 39 H CB -0.190 29.764 29.762 0.321 0.000 1.524 39 H HN 0.532 nan 8.280 nan 0.000 0.537 40 Y N 1.634 122.198 120.300 0.441 0.000 2.411 40 Y HA 0.005 4.555 4.550 -0.000 0.000 0.333 40 Y C 0.729 176.787 175.900 0.264 0.000 1.186 40 Y CA -0.314 58.062 58.100 0.460 0.000 1.381 40 Y CB 0.280 38.955 38.460 0.359 0.000 1.273 40 Y HN 0.284 nan 8.280 nan 0.000 0.546 41 H N 7.400 126.104 119.070 -0.610 0.000 3.215 41 H HA -0.080 4.476 4.556 -0.000 0.000 0.253 41 H C 0.553 175.816 175.328 -0.109 0.000 1.102 41 H CA 0.034 55.786 56.048 -0.494 0.000 1.482 41 H CB 0.093 29.178 29.762 -1.128 0.000 1.542 41 H HN 0.956 nan 8.280 nan 0.000 0.498 42 F N 4.385 124.248 119.950 -0.145 0.000 2.154 42 F HA -0.267 4.260 4.527 -0.000 0.000 0.301 42 F C 2.356 178.131 175.800 -0.043 0.000 1.087 42 F CA 1.640 59.605 58.000 -0.058 0.000 1.274 42 F CB -0.245 38.681 39.000 -0.122 0.000 1.009 42 F HN 0.720 nan 8.300 nan 0.000 0.485 43 A N -0.776 121.869 122.820 -0.292 0.000 2.125 43 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 43 A C 1.683 179.137 177.584 -0.217 0.000 1.156 43 A CA 1.591 53.498 52.037 -0.216 0.000 0.671 43 A CB -0.600 18.200 19.000 -0.333 0.000 0.794 43 A HN 0.552 nan 8.150 nan 0.000 0.459 44 E N 0.016 120.071 120.200 -0.243 0.000 2.569 44 E HA 0.194 4.544 4.350 -0.000 0.000 0.205 44 E C 0.212 176.956 176.600 0.239 0.000 1.006 44 E CA -0.192 56.214 56.400 0.010 0.000 0.985 44 E CB 0.465 30.204 29.700 0.065 0.000 1.060 44 E HN 0.551 nan 8.360 nan 0.000 0.460 45 V N -0.775 119.215 119.914 0.128 0.000 3.503 45 V HA 0.100 4.220 4.120 -0.000 0.000 0.300 45 V C 0.723 176.789 176.094 -0.047 0.000 1.099 45 V CA -1.128 61.160 62.300 -0.020 0.000 1.117 45 V CB 0.494 32.086 31.823 -0.386 0.000 1.122 45 V HN 0.106 nan 8.190 nan 0.000 0.476 46 N N 2.011 120.646 118.700 -0.107 0.000 2.217 46 N HA 0.011 4.751 4.740 -0.000 0.000 0.268 46 N C -1.634 173.833 175.510 -0.073 0.000 1.290 46 N CA -0.700 52.308 53.050 -0.070 0.000 0.831 46 N CB 0.862 39.299 38.487 -0.083 0.000 1.057 46 N HN 0.515 nan 8.380 nan 0.000 0.481 47 P HA -0.107 nan 4.420 nan 0.000 0.220 47 P C 0.565 177.811 177.300 -0.090 0.000 1.144 47 P CA 1.235 64.285 63.100 -0.083 0.000 0.800 47 P CB 0.129 31.794 31.700 -0.059 0.000 0.772 48 A N -1.160 121.624 122.820 -0.060 0.000 2.119 48 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 48 A C 1.053 178.614 177.584 -0.038 0.000 1.153 48 A CA 0.499 52.515 52.037 -0.034 0.000 0.692 48 A CB -0.942 18.057 19.000 -0.002 0.000 0.799 48 A HN 0.146 nan 8.150 nan 0.000 0.458 49 L N 0.931 122.112 121.223 -0.070 0.000 2.315 49 L HA 0.183 4.523 4.340 -0.000 0.000 0.283 49 L C 0.388 177.265 176.870 0.012 0.000 1.089 49 L CA -0.182 54.626 54.840 -0.053 0.000 0.833 49 L CB 0.816 42.782 42.059 -0.155 0.000 1.170 49 L HN 0.197 nan 8.230 nan 0.000 0.442 50 K N 5.814 126.212 120.400 -0.004 0.000 2.234 50 K HA 0.562 4.882 4.320 -0.000 0.000 0.277 50 K C -1.031 175.641 176.600 0.120 0.000 1.038 50 K CA -0.329 55.891 56.287 -0.112 0.000 0.888 50 K CB 0.699 32.979 32.500 -0.366 0.000 1.091 50 K HN 0.443 nan 8.250 nan 0.000 0.467 51 F N -0.116 119.773 119.950 -0.102 0.000 2.926 51 F HA 0.230 4.757 4.527 -0.000 0.000 0.321 51 F C -1.114 174.658 175.800 -0.047 0.000 1.168 51 F CA -1.396 56.577 58.000 -0.045 0.000 0.890 51 F CB 0.573 39.580 39.000 0.012 0.000 1.357 51 F HN 0.242 nan 8.300 nan 0.000 0.468 52 D N 1.621 122.094 120.400 0.122 0.000 2.455 52 D HA 0.195 4.835 4.640 -0.000 0.000 0.234 52 D C 1.093 177.380 176.300 -0.022 0.000 1.224 52 D CA -0.044 53.952 54.000 -0.006 0.000 0.999 52 D CB 0.539 41.370 40.800 0.051 0.000 1.072 52 D HN 0.479 nan 8.370 nan 0.000 0.514 53 R N 2.463 122.748 120.500 -0.359 0.000 2.159 53 R HA -0.180 4.160 4.340 -0.000 0.000 0.237 53 R C 1.781 178.051 176.300 -0.050 0.000 1.131 53 R CA 0.655 56.566 56.100 -0.314 0.000 0.982 53 R CB -0.443 29.594 30.300 -0.437 0.000 0.868 53 R HN 0.576 nan 8.270 nan 0.000 0.453 54 Q N 0.867 120.639 119.800 -0.047 0.000 2.119 54 Q HA -0.213 4.127 4.340 -0.000 0.000 0.201 54 Q C 2.063 178.087 176.000 0.041 0.000 0.972 54 Q CA 1.606 57.409 55.803 0.001 0.000 0.847 54 Q CB 0.112 28.841 28.738 -0.014 0.000 0.903 54 Q HN 0.205 nan 8.270 nan 0.000 0.433 55 Q N 0.032 119.852 119.800 0.034 0.000 2.123 55 Q HA -0.024 4.316 4.340 -0.000 0.000 0.199 55 Q C 1.415 177.396 176.000 -0.030 0.000 0.966 55 Q CA 1.627 57.429 55.803 -0.001 0.000 0.845 55 Q CB -0.302 28.419 28.738 -0.028 0.000 0.907 55 Q HN 0.393 nan 8.270 nan 0.000 0.439 56 A N -0.093 122.779 122.820 0.086 0.000 2.235 56 A HA 0.476 4.796 4.320 -0.000 0.000 0.208 56 A C 0.855 178.594 177.584 0.258 0.000 1.172 56 A CA 0.436 52.555 52.037 0.137 0.000 0.786 56 A CB -0.782 18.460 19.000 0.404 0.000 0.804 56 A HN 0.424 nan 8.150 nan 0.000 0.479 57 A N -0.270 122.704 122.820 0.256 0.000 2.515 57 A HA 0.446 4.766 4.320 -0.000 0.000 0.263 57 A C 1.527 179.350 177.584 0.397 0.000 1.096 57 A CA 0.560 52.786 52.037 0.314 0.000 0.769 57 A CB -0.946 18.178 19.000 0.207 0.000 1.040 57 A HN 1.916 nan 8.150 nan 0.000 0.505 58 G N 1.230 110.316 108.800 0.478 0.000 2.132 58 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.234 58 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.234 58 G C -0.154 174.587 174.900 -0.265 0.000 0.989 58 G CA 0.604 45.795 45.100 0.152 0.000 0.676 58 G HN 0.790 nan 8.290 nan 0.000 0.522 59 Y N -0.140 120.038 120.300 -0.204 0.000 2.587 59 Y HA 0.793 5.343 4.550 -0.000 0.000 0.337 59 Y C 0.818 176.372 175.900 -0.576 0.000 1.065 59 Y CA -0.686 57.165 58.100 -0.416 0.000 1.126 59 Y CB 1.537 39.875 38.460 -0.202 0.000 1.279 59 Y HN 0.460 nan 8.280 nan 0.000 0.489 60 R N 0.312 120.587 120.500 -0.375 0.000 2.817 60 R HA 0.673 5.013 4.340 -0.000 0.000 0.268 60 R C -1.962 174.231 176.300 -0.178 0.000 1.027 60 R CA -1.077 54.874 56.100 -0.249 0.000 0.928 60 R CB 1.013 31.122 30.300 -0.320 0.000 1.228 60 R HN 0.570 nan 8.270 nan 0.000 0.469 61 L N 1.682 122.831 121.223 -0.123 0.000 2.455 61 L HA 0.097 4.437 4.340 -0.000 0.000 0.272 61 L C 0.426 177.217 176.870 -0.132 0.000 1.174 61 L CA -0.242 54.497 54.840 -0.168 0.000 0.869 61 L CB 0.323 42.335 42.059 -0.079 0.000 1.130 61 L HN 0.642 nan 8.230 nan 0.000 0.474 62 N N 5.719 124.342 118.700 -0.128 0.000 3.245 62 N HA 0.234 4.974 4.740 -0.000 0.000 0.296 62 N C -0.829 174.645 175.510 -0.061 0.000 1.254 62 N CA -0.148 52.851 53.050 -0.085 0.000 1.190 62 N CB -0.323 38.121 38.487 -0.073 0.000 1.460 62 N HN 0.494 nan 8.380 nan 0.000 0.538 63 I N -2.325 118.219 120.570 -0.043 0.000 3.042 63 I HA 0.694 4.864 4.170 -0.000 0.000 0.310 63 I C -2.433 173.697 176.117 0.022 0.000 1.117 63 I CA -2.617 58.675 61.300 -0.013 0.000 1.003 63 I CB 1.959 39.954 38.000 -0.009 0.000 1.228 63 I HN -0.083 nan 8.210 nan 0.000 0.443 64 P HA 0.039 nan 4.420 nan 0.000 0.264 64 P C -0.150 177.213 177.300 0.104 0.000 1.183 64 P CA 0.048 63.183 63.100 0.060 0.000 0.763 64 P CB 0.470 32.197 31.700 0.044 0.000 0.807 65 A N 2.929 125.840 122.820 0.151 0.000 2.566 65 A HA 0.348 4.668 4.320 -0.000 0.000 0.245 65 A C 1.577 179.245 177.584 0.141 0.000 1.056 65 A CA 0.883 53.053 52.037 0.222 0.000 0.757 65 A CB -1.366 17.752 19.000 0.195 0.000 0.979 65 A HN 0.941 nan 8.150 nan 0.000 0.508 66 G N 1.694 110.591 108.800 0.160 0.000 2.195 66 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.246 66 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.246 66 G C 0.618 175.578 174.900 0.099 0.000 0.984 66 G CA 1.044 46.210 45.100 0.110 0.000 0.633 66 G HN 2.098 nan 8.290 nan 0.000 0.525 67 T N -1.693 112.922 114.554 0.101 0.000 2.884 67 T HA 0.941 5.291 4.350 -0.000 0.000 0.277 67 T C 0.184 174.933 174.700 0.082 0.000 0.976 67 T CA 0.581 62.725 62.100 0.072 0.000 0.956 67 T CB 2.272 71.169 68.868 0.049 0.000 1.113 67 T HN 1.907 nan 8.240 nan 0.000 0.554 68 A N -0.137 122.716 122.820 0.054 0.000 2.593 68 A HA 0.734 5.054 4.320 -0.000 0.000 0.290 68 A C -1.284 176.306 177.584 0.010 0.000 1.126 68 A CA -0.848 51.224 52.037 0.058 0.000 0.695 68 A CB 1.574 20.614 19.000 0.067 0.000 1.290 68 A HN 0.884 nan 8.150 nan 0.000 0.414 69 V N 1.078 120.997 119.914 0.009 0.000 2.487 69 V HA 0.585 4.705 4.120 -0.000 0.000 0.298 69 V C 0.102 176.106 176.094 -0.150 0.000 1.028 69 V CA -0.541 61.688 62.300 -0.119 0.000 0.860 69 V CB 1.498 33.233 31.823 -0.146 0.000 0.991 69 V HN 0.931 nan 8.190 nan 0.000 0.427 70 R N 3.799 124.150 120.500 -0.249 0.000 2.474 70 R HA 0.652 4.992 4.340 -0.000 0.000 0.295 70 R C -1.784 174.303 176.300 -0.356 0.000 0.980 70 R CA -0.427 55.581 56.100 -0.153 0.000 0.934 70 R CB 1.125 31.384 30.300 -0.068 0.000 1.101 70 R HN 0.529 nan 8.270 nan 0.000 0.469 71 F N 2.938 122.896 119.950 0.015 0.000 2.500 71 F HA 0.304 4.831 4.527 -0.000 0.000 0.349 71 F C 0.148 175.956 175.800 0.013 0.000 1.127 71 F CA -0.872 57.139 58.000 0.018 0.000 0.998 71 F CB 1.589 40.606 39.000 0.028 0.000 1.237 71 F HN 0.343 nan 8.300 nan 0.000 0.439 72 E N 3.169 123.453 120.200 0.139 0.000 2.371 72 E HA 0.224 4.574 4.350 -0.000 0.000 0.257 72 E C -2.402 174.257 176.600 0.098 0.000 1.134 72 E CA -2.026 54.428 56.400 0.089 0.000 0.919 72 E CB 0.333 30.060 29.700 0.044 0.000 1.025 72 E HN 0.203 nan 8.360 nan 0.000 0.438 73 P HA -0.014 nan 4.420 nan 0.000 0.261 73 P C 0.602 177.920 177.300 0.030 0.000 1.183 73 P CA 1.273 64.400 63.100 0.045 0.000 0.761 73 P CB 0.278 31.994 31.700 0.026 0.000 0.785 74 G N 1.845 110.653 108.800 0.014 0.000 2.205 74 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.261 74 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.261 74 G C 0.309 175.221 174.900 0.020 0.000 0.980 74 G CA -0.107 44.978 45.100 -0.024 0.000 0.632 74 G HN 0.631 nan 8.290 nan 0.000 0.533 75 Q N 0.527 120.375 119.800 0.081 0.000 2.332 75 Q HA 0.504 4.844 4.340 -0.000 0.000 0.263 75 Q C 0.113 176.219 176.000 0.178 0.000 0.979 75 Q CA 0.108 55.981 55.803 0.117 0.000 0.885 75 Q CB 0.404 29.223 28.738 0.136 0.000 1.218 75 Q HN 0.411 nan 8.270 nan 0.000 0.405 76 K N 3.197 123.680 120.400 0.139 0.000 2.324 76 K HA 0.546 4.866 4.320 -0.000 0.000 0.253 76 K C -1.454 175.230 176.600 0.140 0.000 0.932 76 K CA -0.712 55.667 56.287 0.155 0.000 0.799 76 K CB 1.114 33.672 32.500 0.097 0.000 1.154 76 K HN 0.784 nan 8.250 nan 0.000 0.425 77 R N 1.040 121.647 120.500 0.178 0.000 2.690 77 R HA 0.247 4.587 4.340 -0.000 0.000 0.269 77 R C -1.689 174.674 176.300 0.105 0.000 1.037 77 R CA -1.094 55.071 56.100 0.109 0.000 0.877 77 R CB 1.097 31.426 30.300 0.049 0.000 1.255 77 R HN 0.529 nan 8.270 nan 0.000 0.467 78 E N 1.987 122.208 120.200 0.035 0.000 2.156 78 E HA 0.421 4.771 4.350 -0.000 0.000 0.279 78 E C -0.718 175.859 176.600 -0.038 0.000 0.965 78 E CA -0.951 55.450 56.400 0.002 0.000 0.789 78 E CB 1.736 31.427 29.700 -0.014 0.000 1.098 78 E HN 0.498 nan 8.360 nan 0.000 0.397 79 V N 1.044 120.908 119.914 -0.083 0.000 2.815 79 V HA 0.566 4.686 4.120 -0.000 0.000 0.314 79 V C -0.467 175.502 176.094 -0.208 0.000 1.064 79 V CA -0.970 61.238 62.300 -0.154 0.000 0.952 79 V CB 1.722 33.414 31.823 -0.218 0.000 1.020 79 V HN 0.795 nan 8.190 nan 0.000 0.439 80 E N 2.008 122.090 120.200 -0.195 0.000 2.175 80 E HA 0.595 4.945 4.350 -0.000 0.000 0.278 80 E C -1.651 174.812 176.600 -0.227 0.000 0.969 80 E CA -0.756 55.534 56.400 -0.183 0.000 0.796 80 E CB 1.626 31.256 29.700 -0.116 0.000 1.104 80 E HN 0.654 nan 8.360 nan 0.000 0.395 81 L N 3.854 124.935 121.223 -0.237 0.000 2.330 81 L HA 0.543 4.883 4.340 -0.000 0.000 0.271 81 L C -0.672 176.211 176.870 0.022 0.000 1.013 81 L CA -0.886 53.839 54.840 -0.192 0.000 0.816 81 L CB 1.690 43.560 42.059 -0.316 0.000 1.287 81 L HN 0.423 nan 8.230 nan 0.000 0.435 82 V N 1.614 121.582 119.914 0.090 0.000 2.709 82 V HA 0.849 4.969 4.120 -0.000 0.000 0.308 82 V C -0.213 175.843 176.094 -0.064 0.000 1.062 82 V CA -0.731 61.618 62.300 0.083 0.000 0.901 82 V CB 1.894 33.702 31.823 -0.025 0.000 1.003 82 V HN 0.940 nan 8.190 nan 0.000 0.425 83 A N 5.706 128.349 122.820 -0.294 0.000 2.462 83 A HA 0.556 4.876 4.320 -0.000 0.000 0.243 83 A C -0.240 177.173 177.584 -0.285 0.000 1.076 83 A CA -0.020 51.602 52.037 -0.692 0.000 0.773 83 A CB -0.107 18.483 19.000 -0.682 0.000 1.010 83 A HN 0.693 nan 8.150 nan 0.000 0.493 84 F N 0.519 120.318 119.950 -0.252 0.000 2.539 84 F HA 0.392 4.919 4.527 -0.000 0.000 0.340 84 F C 1.027 176.763 175.800 -0.105 0.000 1.185 84 F CA 0.731 58.657 58.000 -0.124 0.000 1.333 84 F CB 0.636 39.574 39.000 -0.104 0.000 1.152 84 F HN 0.786 nan 8.300 nan 0.000 0.602 85 A N 0.880 123.804 122.820 0.173 0.000 3.837 85 A HA 0.841 5.161 4.320 -0.000 0.000 0.167 85 A C 0.806 178.395 177.584 0.007 0.000 0.997 85 A CA -0.097 51.974 52.037 0.057 0.000 0.865 85 A CB -0.153 18.871 19.000 0.039 0.000 1.484 85 A HN 1.457 nan 8.150 nan 0.000 0.688 86 G N -0.749 108.025 108.800 -0.044 0.000 2.583 86 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.292 86 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.292 86 G C 0.517 175.344 174.900 -0.122 0.000 1.203 86 G CA 1.179 46.188 45.100 -0.152 0.000 0.987 86 G HN 1.153 nan 8.290 nan 0.000 0.554 87 H N 1.399 120.469 119.070 -0.001 0.000 2.551 87 H HA 0.305 4.861 4.556 -0.000 0.000 0.266 87 H C 1.322 176.648 175.328 -0.003 0.000 0.977 87 H CA 0.330 56.381 56.048 0.005 0.000 1.163 87 H CB 0.108 29.883 29.762 0.020 0.000 1.381 87 H HN 0.518 nan 8.280 nan 0.000 0.581 88 R N 0.066 120.612 120.500 0.075 0.000 3.267 88 R HA -0.144 4.196 4.340 -0.000 0.000 0.254 88 R C -1.010 175.294 176.300 0.006 0.000 0.993 88 R CA 0.273 56.392 56.100 0.032 0.000 0.670 88 R CB -1.583 28.742 30.300 0.041 0.000 1.125 88 R HN 0.340 nan 8.270 nan 0.000 0.434 89 A N 0.455 123.273 122.820 -0.004 0.000 2.330 89 A HA 0.621 4.941 4.320 -0.000 0.000 0.313 89 A C -0.027 177.475 177.584 -0.136 0.000 1.124 89 A CA -0.542 51.471 52.037 -0.040 0.000 0.774 89 A CB 1.568 20.671 19.000 0.171 0.000 1.198 89 A HN 0.076 nan 8.150 nan 0.000 0.465 90 V N 2.901 122.622 119.914 -0.322 0.000 2.347 90 V HA 0.540 4.660 4.120 -0.000 0.000 0.280 90 V C -0.984 174.890 176.094 -0.366 0.000 1.021 90 V CA -0.093 62.047 62.300 -0.267 0.000 0.847 90 V CB 0.313 31.913 31.823 -0.372 0.000 0.990 90 V HN 0.709 nan 8.190 nan 0.000 0.444 91 F N 2.838 122.829 119.950 0.068 0.000 2.529 91 F HA 0.857 5.384 4.527 -0.000 0.000 0.320 91 F C 0.766 176.531 175.800 -0.058 0.000 1.118 91 F CA 0.499 58.512 58.000 0.021 0.000 0.915 91 F CB 2.222 41.201 39.000 -0.035 0.000 1.161 91 F HN 0.855 nan 8.300 nan 0.000 0.445 92 G N 1.972 110.843 108.800 0.119 0.000 2.445 92 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.212 92 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.212 92 G C -0.109 174.784 174.900 -0.012 0.000 1.217 92 G CA -0.231 44.796 45.100 -0.121 0.000 1.002 92 G HN 0.861 nan 8.290 nan 0.000 0.574 93 F N -1.262 118.705 119.950 0.029 0.000 2.271 93 F HA -0.288 4.239 4.527 -0.000 0.000 0.306 93 F C 2.195 178.056 175.800 0.101 0.000 1.484 93 F CA 2.099 60.115 58.000 0.027 0.000 1.166 93 F CB -0.976 37.957 39.000 -0.112 0.000 3.762 93 F HN 0.554 nan 8.300 nan 0.000 0.149 94 R N 1.574 122.276 120.500 0.337 0.000 2.388 94 R HA 0.373 4.713 4.340 -0.000 0.000 0.247 94 R C 1.095 177.484 176.300 0.149 0.000 0.931 94 R CA 0.591 56.814 56.100 0.204 0.000 1.082 94 R CB 0.157 30.562 30.300 0.176 0.000 1.135 94 R HN 0.908 nan 8.270 nan 0.000 0.525 95 G N 1.675 110.575 108.800 0.166 0.000 2.198 95 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.260 95 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.260 95 G C 0.486 175.440 174.900 0.089 0.000 1.025 95 G CA 0.523 45.693 45.100 0.116 0.000 0.769 95 G HN 0.464 nan 8.290 nan 0.000 0.507 96 E N -1.354 118.910 120.200 0.107 0.000 2.170 96 E HA 0.142 4.492 4.350 -0.000 0.000 0.191 96 E C 2.463 179.090 176.600 0.045 0.000 0.981 96 E CA 1.072 57.516 56.400 0.073 0.000 0.830 96 E CB 0.253 30.001 29.700 0.080 0.000 0.775 96 E HN 0.630 nan 8.360 nan 0.000 0.470 97 V N -0.557 119.375 119.914 0.031 0.000 2.721 97 V HA 0.001 4.121 4.120 -0.000 0.000 0.236 97 V C 0.330 176.339 176.094 -0.142 0.000 1.116 97 V CA 0.301 62.572 62.300 -0.049 0.000 1.148 97 V CB 0.291 32.071 31.823 -0.072 0.000 0.886 97 V HN 0.214 nan 8.190 nan 0.000 0.490 98 M N 0.932 120.397 119.600 -0.224 0.000 2.249 98 M HA -0.108 4.372 4.480 -0.000 0.000 0.198 98 M C 0.298 176.191 176.300 -0.679 0.000 0.394 98 M CA 1.290 56.361 55.300 -0.381 0.000 0.427 98 M CB -2.862 29.714 32.600 -0.041 0.000 1.307 98 M HN 0.920 nan 8.290 nan 0.000 0.924 99 G N -0.618 107.615 108.800 -0.946 0.000 2.321 99 G HA2 0.543 4.503 3.960 -0.000 0.000 0.296 99 G HA3 0.543 4.503 3.960 -0.000 0.000 0.296 99 G C -3.341 171.308 174.900 -0.418 0.000 1.287 99 G CA -0.797 43.918 45.100 -0.642 0.000 0.846 99 G HN 0.104 nan 8.290 nan 0.000 0.508 100 P HA 0.549 nan 4.420 nan 0.000 0.271 100 P C -0.265 176.987 177.300 -0.081 0.000 1.216 100 P CA 0.416 63.461 63.100 -0.092 0.000 0.776 100 P CB 1.923 33.606 31.700 -0.030 0.000 0.881 101 L N 0.000 121.190 121.223 -0.054 0.000 2.949 101 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 101 L CA 0.000 54.825 54.840 -0.025 0.000 0.813 101 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 101 L HN 0.000 nan 8.230 nan 0.000 0.502