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 2wdm_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.309 55.300 0.014 0.000 0.988 1 M CB 0.000 32.613 32.600 0.021 0.000 1.302 2 V N 1.153 121.070 119.914 0.006 0.000 2.904 2 V HA 0.707 4.827 4.120 0.000 0.000 0.305 2 V C -0.246 175.829 176.094 -0.033 0.000 1.067 2 V CA -0.111 62.172 62.300 -0.028 0.000 1.044 2 V CB 1.522 33.321 31.823 -0.040 0.000 1.050 2 V HN 0.862 nan 8.190 nan 0.000 0.475 3 K N 3.889 124.246 120.400 -0.071 0.000 2.318 3 K HA 0.649 4.969 4.320 0.000 0.000 0.265 3 K C -1.692 174.857 176.600 -0.084 0.000 1.055 3 K CA -0.860 55.397 56.287 -0.050 0.000 0.896 3 K CB 2.248 34.733 32.500 -0.025 0.000 1.479 3 K HN 0.524 nan 8.250 nan 0.000 0.449 4 I N 2.394 122.943 120.570 -0.034 0.000 2.497 4 I HA 0.373 4.543 4.170 0.000 0.000 0.284 4 I C -0.790 175.329 176.117 0.003 0.000 1.060 4 I CA -0.624 60.661 61.300 -0.024 0.000 1.071 4 I CB 1.676 39.686 38.000 0.016 0.000 1.216 4 I HN 0.599 nan 8.210 nan 0.000 0.442 5 R N 4.348 124.855 120.500 0.012 0.000 2.766 5 R HA 0.730 5.071 4.340 0.000 0.000 0.270 5 R C -1.956 174.379 176.300 0.059 0.000 1.035 5 R CA -1.145 54.967 56.100 0.020 0.000 0.911 5 R CB 1.306 31.613 30.300 0.012 0.000 1.243 5 R HN 0.163 nan 8.270 nan 0.000 0.460 6 L N 1.216 122.477 121.223 0.063 0.000 2.276 6 L HA 0.568 4.908 4.340 0.000 0.000 0.286 6 L C -0.168 176.843 176.870 0.235 0.000 1.061 6 L CA -0.123 54.822 54.840 0.175 0.000 0.807 6 L CB 1.577 43.692 42.059 0.094 0.000 1.177 6 L HN 0.842 nan 8.230 nan 0.000 0.429 7 A N 4.637 127.560 122.820 0.171 0.000 2.316 7 A HA 0.502 4.822 4.320 0.000 0.000 0.324 7 A C 0.327 177.698 177.584 -0.356 0.000 1.375 7 A CA -0.694 51.286 52.037 -0.095 0.000 0.882 7 A CB 0.194 19.077 19.000 -0.195 0.000 1.152 7 A HN 0.726 nan 8.150 nan 0.000 0.512 8 R N 1.325 121.559 120.500 -0.443 0.000 2.873 8 R HA 0.314 4.654 4.340 0.000 0.000 0.267 8 R C -0.993 174.856 176.300 -0.752 0.000 1.009 8 R CA 0.973 56.615 56.100 -0.763 0.000 1.152 8 R CB 0.176 30.035 30.300 -0.736 0.000 1.047 8 R HN 0.540 nan 8.270 nan 0.000 0.470 9 F N -1.338 118.493 119.950 -0.199 0.000 3.630 9 F HA 0.436 4.963 4.527 0.000 0.000 0.329 9 F C 0.770 176.519 175.800 -0.085 0.000 1.149 9 F CA 0.356 58.299 58.000 -0.095 0.000 0.876 9 F CB 0.167 39.151 39.000 -0.028 0.000 1.619 9 F HN 0.828 nan 8.300 nan 0.000 0.515 10 G N 0.701 109.598 108.800 0.161 0.000 2.562 10 G HA2 -0.016 3.944 3.960 0.000 0.000 0.250 10 G HA3 -0.016 3.944 3.960 0.000 0.000 0.250 10 G C -0.361 174.536 174.900 -0.006 0.000 1.269 10 G CA -0.133 44.964 45.100 -0.005 0.000 0.919 10 G HN 0.841 nan 8.290 nan 0.000 0.574 11 S N -0.718 114.973 115.700 -0.015 0.000 2.795 11 S HA 0.639 5.109 4.470 0.000 0.000 0.308 11 S C 0.207 174.793 174.600 -0.024 0.000 1.098 11 S CA -0.203 57.986 58.200 -0.019 0.000 0.934 11 S CB 1.508 64.698 63.200 -0.017 0.000 1.300 11 S HN 0.801 nan 8.310 nan 0.000 0.566 12 K N 0.438 120.809 120.400 -0.048 0.000 2.298 12 K HA 0.138 4.458 4.320 0.000 0.000 0.280 12 K C -0.354 176.217 176.600 -0.047 0.000 1.032 12 K CA 0.056 56.263 56.287 -0.133 0.000 0.958 12 K CB 0.044 32.421 32.500 -0.205 0.000 0.978 12 K HN 0.694 nan 8.250 nan 0.000 0.472 13 H N 0.227 119.307 119.070 0.016 0.000 3.612 13 H HA -0.219 4.337 4.556 0.000 0.000 0.212 13 H C -0.615 174.731 175.328 0.030 0.000 1.041 13 H CA 1.380 57.439 56.048 0.020 0.000 1.205 13 H CB -1.275 28.493 29.762 0.011 0.000 1.159 13 H HN 0.669 nan 8.280 nan 0.000 0.323 14 N N 0.849 119.624 118.700 0.125 0.000 2.813 14 N HA 0.243 4.983 4.740 0.000 0.000 0.282 14 N C -2.960 172.644 175.510 0.157 0.000 1.748 14 N CA -1.622 51.506 53.050 0.131 0.000 0.860 14 N CB 0.848 39.391 38.487 0.092 0.000 1.204 14 N HN -0.041 nan 8.380 nan 0.000 0.490 15 P HA 0.094 nan 4.420 nan 0.000 0.265 15 P C -1.025 176.364 177.300 0.149 0.000 1.193 15 P CA 0.554 63.713 63.100 0.097 0.000 0.765 15 P CB 0.375 32.190 31.700 0.192 0.000 0.823 16 H N 1.325 120.342 119.070 -0.087 0.000 3.093 16 H HA 0.297 4.853 4.556 0.000 0.000 0.311 16 H C -0.883 174.471 175.328 0.043 0.000 1.294 16 H CA -0.238 55.842 56.048 0.053 0.000 1.628 16 H CB -0.184 29.618 29.762 0.068 0.000 1.874 16 H HN 0.299 nan 8.280 nan 0.000 0.574 17 Y N 1.060 121.520 120.300 0.268 0.000 2.316 17 Y HA 0.409 4.959 4.550 0.000 0.000 0.324 17 Y C 0.752 176.883 175.900 0.386 0.000 1.267 17 Y CA -0.443 57.828 58.100 0.286 0.000 1.311 17 Y CB 0.915 39.546 38.460 0.284 0.000 1.267 17 Y HN 0.342 nan 8.280 nan 0.000 0.516 18 R N 2.709 123.506 120.500 0.495 0.000 2.451 18 R HA 0.405 4.745 4.340 0.000 0.000 0.307 18 R C -1.368 175.159 176.300 0.378 0.000 0.965 18 R CA -0.782 55.624 56.100 0.509 0.000 0.865 18 R CB 0.589 31.297 30.300 0.680 0.000 1.174 18 R HN 0.568 nan 8.270 nan 0.000 0.455 19 I N 5.030 125.780 120.570 0.300 0.000 2.683 19 I HA 0.038 4.208 4.170 0.000 0.000 0.286 19 I C 0.519 176.735 176.117 0.165 0.000 1.175 19 I CA 0.402 61.812 61.300 0.183 0.000 1.429 19 I CB 0.518 38.583 38.000 0.108 0.000 1.371 19 I HN 0.399 nan 8.210 nan 0.000 0.569 20 V N 7.192 127.181 119.914 0.124 0.000 3.147 20 V HA 0.607 4.727 4.120 0.000 0.000 0.306 20 V C -1.353 174.721 176.094 -0.033 0.000 1.209 20 V CA -0.724 61.631 62.300 0.092 0.000 1.023 20 V CB 2.608 34.625 31.823 0.324 0.000 1.059 20 V HN 0.474 nan 8.190 nan 0.000 0.435 21 V N 4.922 124.734 119.914 -0.170 0.000 2.250 21 V HA 0.700 4.820 4.120 0.000 0.000 0.268 21 V C -0.105 175.795 176.094 -0.324 0.000 1.043 21 V CA 0.929 63.009 62.300 -0.367 0.000 0.814 21 V CB 0.572 31.886 31.823 -0.849 0.000 1.072 21 V HN 1.303 nan 8.190 nan 0.000 0.451 22 T N 3.191 117.651 114.554 -0.156 0.000 2.804 22 T HA 0.393 4.743 4.350 0.000 0.000 0.272 22 T C -0.923 173.720 174.700 -0.094 0.000 0.986 22 T CA -0.510 61.537 62.100 -0.087 0.000 0.999 22 T CB 1.764 70.641 68.868 0.016 0.000 1.307 22 T HN 0.717 nan 8.240 nan 0.000 0.586 23 D N 0.429 120.798 120.400 -0.052 0.000 2.249 23 D HA 0.413 5.053 4.640 0.000 0.000 0.246 23 D C 1.258 177.545 176.300 -0.023 0.000 1.114 23 D CA 0.021 53.999 54.000 -0.037 0.000 0.854 23 D CB 1.665 42.454 40.800 -0.020 0.000 1.132 23 D HN 0.655 nan 8.370 nan 0.000 0.461 24 A N 5.628 128.437 122.820 -0.019 0.000 1.954 24 A HA -0.297 4.023 4.320 0.000 0.000 0.222 24 A C 2.091 179.669 177.584 -0.010 0.000 1.199 24 A CA 1.626 53.656 52.037 -0.012 0.000 0.657 24 A CB -0.350 18.646 19.000 -0.006 0.000 0.823 24 A HN 0.763 nan 8.150 nan 0.000 0.463 25 R N -0.743 119.752 120.500 -0.008 0.000 2.096 25 R HA -0.033 4.307 4.340 0.000 0.000 0.235 25 R C 1.008 177.303 176.300 -0.009 0.000 1.127 25 R CA 0.687 56.784 56.100 -0.006 0.000 0.968 25 R CB -0.241 30.057 30.300 -0.003 0.000 0.861 25 R HN 0.503 nan 8.270 nan 0.000 0.440 26 R N 2.036 122.529 120.500 -0.011 0.000 2.873 26 R HA -0.044 4.296 4.340 0.000 0.000 0.267 26 R C 0.388 176.675 176.300 -0.022 0.000 1.009 26 R CA 0.262 56.353 56.100 -0.015 0.000 1.152 26 R CB 0.244 30.535 30.300 -0.014 0.000 1.047 26 R HN 0.049 nan 8.270 nan 0.000 0.470 27 K N 1.866 122.248 120.400 -0.030 0.000 2.138 27 K HA 0.014 4.334 4.320 0.000 0.000 0.251 27 K C 0.733 177.301 176.600 -0.054 0.000 1.015 27 K CA -0.165 56.099 56.287 -0.038 0.000 0.917 27 K CB 0.593 33.068 32.500 -0.042 0.000 1.021 27 K HN 0.606 nan 8.250 nan 0.000 0.485 28 R N 0.661 121.127 120.500 -0.056 0.000 2.143 28 R HA -0.208 4.132 4.340 0.000 0.000 0.239 28 R C 0.047 176.268 176.300 -0.133 0.000 1.126 28 R CA 2.495 58.552 56.100 -0.072 0.000 0.927 28 R CB -0.331 29.931 30.300 -0.063 0.000 0.860 28 R HN 0.711 nan 8.270 nan 0.000 0.433 29 D N 0.466 120.763 120.400 -0.171 0.000 3.038 29 D HA 0.171 4.812 4.640 0.000 0.000 0.243 29 D C 0.178 176.373 176.300 -0.176 0.000 1.245 29 D CA 0.427 54.276 54.000 -0.252 0.000 0.871 29 D CB 0.378 41.023 40.800 -0.258 0.000 1.089 29 D HN 0.460 nan 8.370 nan 0.000 0.464 30 G N 0.132 108.844 108.800 -0.146 0.000 2.504 30 G HA2 0.069 4.029 3.960 0.000 0.000 0.257 30 G HA3 0.069 4.029 3.960 0.000 0.000 0.257 30 G C -0.028 174.785 174.900 -0.146 0.000 1.451 30 G CA -0.649 44.387 45.100 -0.106 0.000 1.059 30 G HN 0.150 nan 8.290 nan 0.000 0.550 31 K N 0.872 121.232 120.400 -0.066 0.000 2.229 31 K HA 0.218 4.538 4.320 0.000 0.000 0.247 31 K C -0.260 176.409 176.600 0.115 0.000 1.117 31 K CA -0.481 55.796 56.287 -0.017 0.000 1.036 31 K CB -0.331 32.184 32.500 0.026 0.000 1.654 31 K HN 0.557 nan 8.250 nan 0.000 0.405 32 Y N 1.753 122.057 120.300 0.008 0.000 2.702 32 Y HA -0.027 4.523 4.550 0.000 0.000 0.336 32 Y C 1.050 176.925 175.900 -0.043 0.000 1.235 32 Y CA -1.459 56.625 58.100 -0.026 0.000 1.492 32 Y CB 0.293 38.748 38.460 -0.009 0.000 1.308 32 Y HN 0.241 nan 8.280 nan 0.000 0.589 33 I N 0.658 121.253 120.570 0.041 0.000 2.454 33 I HA -0.116 4.054 4.170 0.000 0.000 0.254 33 I C 0.777 176.822 176.117 -0.121 0.000 1.156 33 I CA 1.202 62.463 61.300 -0.065 0.000 1.433 33 I CB -1.359 36.510 38.000 -0.218 0.000 1.082 33 I HN 0.893 nan 8.210 nan 0.000 0.432 34 E N 0.095 120.132 120.200 -0.271 0.000 2.389 34 E HA 0.199 4.549 4.350 0.000 0.000 0.281 34 E C -1.213 175.078 176.600 -0.515 0.000 1.111 34 E CA -0.648 55.547 56.400 -0.342 0.000 0.869 34 E CB 1.899 31.552 29.700 -0.078 0.000 1.259 34 E HN 0.033 nan 8.360 nan 0.000 0.434 35 K N 3.342 123.448 120.400 -0.491 0.000 2.164 35 K HA 0.455 4.775 4.320 0.000 0.000 0.258 35 K C 0.551 177.094 176.600 -0.096 0.000 0.951 35 K CA -0.341 55.746 56.287 -0.332 0.000 0.844 35 K CB 0.734 33.049 32.500 -0.308 0.000 1.099 35 K HN 0.538 nan 8.250 nan 0.000 0.435 36 I N -0.308 120.250 120.570 -0.021 0.000 4.240 36 I HA 0.462 4.632 4.170 0.000 0.000 0.331 36 I C 0.428 176.539 176.117 -0.009 0.000 1.381 36 I CA -0.612 60.696 61.300 0.013 0.000 1.136 36 I CB 0.978 39.010 38.000 0.053 0.000 1.137 36 I HN 0.730 nan 8.210 nan 0.000 0.411 37 G N 1.245 110.048 108.800 0.005 0.000 2.343 37 G HA2 0.333 4.294 3.960 0.000 0.000 0.289 37 G HA3 0.333 4.294 3.960 0.000 0.000 0.289 37 G C -1.836 173.107 174.900 0.072 0.000 1.295 37 G CA -0.287 44.751 45.100 -0.104 0.000 0.869 37 G HN 0.263 nan 8.290 nan 0.000 0.522 38 Y N -2.368 118.051 120.300 0.199 0.000 2.805 38 Y HA 0.899 5.449 4.550 0.000 0.000 0.323 38 Y C -0.930 175.186 175.900 0.360 0.000 1.279 38 Y CA -2.466 55.800 58.100 0.277 0.000 1.103 38 Y CB 1.662 40.273 38.460 0.251 0.000 1.324 38 Y HN 1.357 nan 8.280 nan 0.000 0.498 39 Y N 0.646 121.250 120.300 0.507 0.000 2.264 39 Y HA 0.325 4.875 4.550 0.000 0.000 0.315 39 Y C -2.206 173.868 175.900 0.289 0.000 1.262 39 Y CA -1.259 57.087 58.100 0.409 0.000 1.176 39 Y CB 1.184 39.825 38.460 0.301 0.000 1.283 39 Y HN 0.813 nan 8.280 nan 0.000 0.405 40 D N 8.965 129.207 120.400 -0.263 0.000 2.396 40 D HA 0.338 4.979 4.640 0.000 0.000 0.225 40 D C -1.829 173.927 176.300 -0.907 0.000 1.121 40 D CA -2.478 51.183 54.000 -0.565 0.000 0.853 40 D CB 1.843 42.438 40.800 -0.342 0.000 1.043 40 D HN 0.395 nan 8.370 nan 0.000 0.500 41 P HA -0.062 nan 4.420 nan 0.000 0.236 41 P C 0.532 177.568 177.300 -0.440 0.000 1.172 41 P CA 0.560 63.274 63.100 -0.643 0.000 0.759 41 P CB 0.453 32.080 31.700 -0.122 0.000 0.843 42 R N -0.695 119.549 120.500 -0.426 0.000 2.419 42 R HA 0.169 4.509 4.340 0.000 0.000 0.235 42 R C 0.382 176.448 176.300 -0.390 0.000 0.899 42 R CA -0.227 55.682 56.100 -0.319 0.000 1.048 42 R CB 0.163 30.364 30.300 -0.166 0.000 1.182 42 R HN -0.125 nan 8.270 nan 0.000 0.544 43 K N -0.273 119.807 120.400 -0.533 0.000 3.209 43 K HA -0.186 4.135 4.320 0.000 0.000 0.289 43 K C 0.966 177.494 176.600 -0.119 0.000 1.191 43 K CA 1.278 57.253 56.287 -0.521 0.000 0.851 43 K CB -2.440 29.491 32.500 -0.948 0.000 1.242 43 K HN 0.458 nan 8.250 nan 0.000 0.480 44 T N -3.397 111.116 114.554 -0.069 0.000 2.869 44 T HA -0.200 4.150 4.350 0.000 0.000 0.270 44 T C 1.018 175.759 174.700 0.067 0.000 1.082 44 T CA 1.596 63.701 62.100 0.008 0.000 1.123 44 T CB -0.197 68.689 68.868 0.030 0.000 0.856 44 T HN 0.423 nan 8.240 nan 0.000 0.499 45 T N 2.249 116.875 114.554 0.119 0.000 2.829 45 T HA 0.417 4.767 4.350 0.000 0.000 0.282 45 T C -1.737 173.121 174.700 0.264 0.000 0.990 45 T CA -2.160 60.036 62.100 0.160 0.000 1.028 45 T CB 1.806 70.769 68.868 0.157 0.000 0.951 45 T HN -0.063 nan 8.240 nan 0.000 0.460 46 P HA 0.053 nan 4.420 nan 0.000 0.223 46 P C -0.129 177.269 177.300 0.163 0.000 1.151 46 P CA 0.806 64.031 63.100 0.210 0.000 0.787 46 P CB 0.304 32.075 31.700 0.117 0.000 0.788 47 D N 0.486 120.964 120.400 0.129 0.000 2.551 47 D HA 0.068 4.709 4.640 0.000 0.000 0.294 47 D C 0.528 176.912 176.300 0.141 0.000 1.201 47 D CA -0.342 53.678 54.000 0.033 0.000 0.941 47 D CB -0.146 40.702 40.800 0.080 0.000 0.995 47 D HN 0.410 nan 8.370 nan 0.000 0.502 48 W N 1.654 123.037 121.300 0.139 0.000 3.305 48 W HA 0.350 5.010 4.660 0.000 0.000 0.392 48 W C -0.332 176.331 176.519 0.239 0.000 1.121 48 W CA -0.582 56.846 57.345 0.139 0.000 1.909 48 W CB 0.111 29.559 29.460 -0.020 0.000 1.065 48 W HN 0.026 nan 8.180 nan 0.000 0.714 49 L N 1.835 123.058 121.223 0.001 0.000 2.567 49 L HA 0.314 4.655 4.340 0.000 0.000 0.294 49 L C -0.269 176.476 176.870 -0.208 0.000 1.365 49 L CA -0.412 54.408 54.840 -0.032 0.000 0.669 49 L CB -0.154 41.768 42.059 -0.228 0.000 0.989 49 L HN -0.259 nan 8.230 nan 0.000 0.519 50 K N 0.656 120.816 120.400 -0.399 0.000 2.355 50 K HA 0.527 4.848 4.320 0.000 0.000 0.270 50 K C -0.703 175.650 176.600 -0.412 0.000 1.003 50 K CA 0.044 56.072 56.287 -0.433 0.000 0.957 50 K CB 1.157 33.339 32.500 -0.531 0.000 0.939 50 K HN 0.097 nan 8.250 nan 0.000 0.482 51 V N 4.317 124.099 119.914 -0.220 0.000 2.670 51 V HA -0.026 4.094 4.120 0.000 0.000 0.258 51 V C -0.600 175.452 176.094 -0.069 0.000 0.906 51 V CA -1.113 61.111 62.300 -0.127 0.000 0.887 51 V CB 0.894 32.679 31.823 -0.062 0.000 1.059 51 V HN 0.773 nan 8.190 nan 0.000 0.484 52 D N 2.453 122.811 120.400 -0.070 0.000 4.599 52 D HA -0.101 4.539 4.640 0.000 0.000 0.245 52 D C 1.455 177.754 176.300 -0.002 0.000 1.474 52 D CA 1.035 55.017 54.000 -0.030 0.000 0.960 52 D CB 0.996 41.786 40.800 -0.016 0.000 1.280 52 D HN 0.474 nan 8.370 nan 0.000 0.716 53 V N 2.177 122.088 119.914 -0.005 0.000 2.295 53 V HA -0.187 3.933 4.120 0.000 0.000 0.246 53 V C 2.229 178.331 176.094 0.012 0.000 1.049 53 V CA 1.216 63.522 62.300 0.010 0.000 1.024 53 V CB -0.468 31.358 31.823 0.005 0.000 0.648 53 V HN 0.346 nan 8.190 nan 0.000 0.447 54 E N 0.638 120.839 120.200 0.002 0.000 2.048 54 E HA -0.234 4.116 4.350 0.000 0.000 0.202 54 E C 2.478 179.083 176.600 0.007 0.000 1.021 54 E CA 1.793 58.192 56.400 -0.001 0.000 0.825 54 E CB -0.379 29.315 29.700 -0.009 0.000 0.756 54 E HN 0.488 nan 8.360 nan 0.000 0.454 55 R N 0.168 120.673 120.500 0.008 0.000 2.097 55 R HA -0.110 4.230 4.340 0.000 0.000 0.236 55 R C 2.321 178.671 176.300 0.084 0.000 1.135 55 R CA 1.375 57.479 56.100 0.006 0.000 0.934 55 R CB -1.361 28.959 30.300 0.034 0.000 0.846 55 R HN 0.236 nan 8.270 nan 0.000 0.431 56 A N 1.703 124.600 122.820 0.129 0.000 1.958 56 A HA -0.219 4.102 4.320 0.000 0.000 0.221 56 A C 2.238 179.897 177.584 0.124 0.000 1.178 56 A CA 1.665 53.809 52.037 0.178 0.000 0.642 56 A CB -0.453 18.613 19.000 0.110 0.000 0.816 56 A HN 0.256 nan 8.150 nan 0.000 0.453 57 R N -2.167 118.360 120.500 0.044 0.000 2.096 57 R HA -0.164 4.176 4.340 0.000 0.000 0.235 57 R C 2.082 178.385 176.300 0.006 0.000 1.127 57 R CA 1.587 57.679 56.100 -0.014 0.000 0.968 57 R CB -0.683 29.594 30.300 -0.037 0.000 0.861 57 R HN 0.748 nan 8.270 nan 0.000 0.440 58 Y N 0.524 120.733 120.300 -0.152 0.000 2.049 58 Y HA -0.265 4.285 4.550 0.000 0.000 0.277 58 Y C 1.800 177.563 175.900 -0.228 0.000 1.143 58 Y CA 1.358 59.295 58.100 -0.273 0.000 1.115 58 Y CB -0.944 37.224 38.460 -0.486 0.000 0.975 58 Y HN 0.004 nan 8.280 nan 0.000 0.487 59 W N 0.418 121.987 121.300 0.449 0.000 2.401 59 W HA -0.195 4.465 4.660 0.000 0.000 0.264 59 W C 1.877 178.447 176.519 0.084 0.000 1.209 59 W CA 0.800 58.311 57.345 0.277 0.000 1.170 59 W CB -0.258 29.284 29.460 0.137 0.000 1.134 59 W HN 0.169 nan 8.180 nan 0.000 0.587 60 L N -0.619 120.715 121.223 0.185 0.000 2.408 60 L HA -0.045 4.295 4.340 0.000 0.000 0.215 60 L C 2.611 179.468 176.870 -0.021 0.000 1.081 60 L CA 0.928 55.800 54.840 0.053 0.000 0.840 60 L CB -0.770 41.259 42.059 -0.049 0.000 1.002 60 L HN -0.090 nan 8.230 nan 0.000 0.468 61 S N 0.234 115.881 115.700 -0.088 0.000 2.402 61 S HA -0.136 4.334 4.470 0.000 0.000 0.229 61 S C 1.816 176.332 174.600 -0.140 0.000 1.021 61 S CA 1.152 59.257 58.200 -0.158 0.000 0.974 61 S CB -0.756 62.278 63.200 -0.278 0.000 0.800 61 S HN 0.321 nan 8.310 nan 0.000 0.484 62 V N -1.675 118.169 119.914 -0.117 0.000 3.235 62 V HA 0.571 4.691 4.120 0.000 0.000 0.259 62 V C 1.060 177.185 176.094 0.053 0.000 1.133 62 V CA 0.176 62.453 62.300 -0.039 0.000 1.128 62 V CB -1.168 30.671 31.823 0.026 0.000 0.757 62 V HN 1.077 nan 8.190 nan 0.000 0.469 63 G N -0.237 108.610 108.800 0.078 0.000 3.445 63 G HA2 0.492 4.452 3.960 0.000 0.000 0.686 63 G HA3 0.492 4.452 3.960 0.000 0.000 0.686 63 G C -0.425 174.547 174.900 0.120 0.000 1.113 63 G CA -0.272 44.875 45.100 0.078 0.000 0.974 63 G HN 1.948 nan 8.290 nan 0.000 0.492 64 A N 3.167 126.051 122.820 0.105 0.000 2.771 64 A HA 0.627 4.947 4.320 0.000 0.000 0.301 64 A C 0.029 177.651 177.584 0.063 0.000 1.194 64 A CA -0.494 51.596 52.037 0.090 0.000 0.837 64 A CB 0.731 19.808 19.000 0.129 0.000 1.438 64 A HN 0.941 nan 8.150 nan 0.000 0.436 65 Q N 2.414 122.242 119.800 0.047 0.000 2.263 65 Q HA 0.219 4.559 4.340 0.000 0.000 0.289 65 Q C -2.363 173.662 176.000 0.043 0.000 1.061 65 Q CA -0.660 55.171 55.803 0.047 0.000 0.927 65 Q CB 0.319 29.078 28.738 0.036 0.000 1.154 65 Q HN 0.576 nan 8.270 nan 0.000 0.378 66 P HA 0.210 nan 4.420 nan 0.000 0.290 66 P C -0.651 176.670 177.300 0.036 0.000 1.283 66 P CA -0.530 62.603 63.100 0.055 0.000 0.869 66 P CB 1.073 32.835 31.700 0.102 0.000 1.100 67 T N 0.925 115.485 114.554 0.011 0.000 2.855 67 T HA -0.011 4.340 4.350 0.000 0.000 0.322 67 T C 1.260 175.949 174.700 -0.018 0.000 1.088 67 T CA 0.035 62.130 62.100 -0.009 0.000 1.104 67 T CB -0.030 68.820 68.868 -0.030 0.000 0.996 67 T HN 0.404 nan 8.240 nan 0.000 0.549 68 D N 0.918 121.302 120.400 -0.026 0.000 2.149 68 D HA -0.107 4.533 4.640 0.000 0.000 0.198 68 D C 2.181 178.441 176.300 -0.067 0.000 0.990 68 D CA 1.573 55.551 54.000 -0.037 0.000 0.839 68 D CB -0.248 40.531 40.800 -0.034 0.000 0.948 68 D HN 0.694 nan 8.370 nan 0.000 0.460 69 T N -1.000 113.505 114.554 -0.083 0.000 3.100 69 T HA 0.248 4.598 4.350 0.000 0.000 0.253 69 T C 1.640 176.245 174.700 -0.158 0.000 1.118 69 T CA 0.826 62.849 62.100 -0.129 0.000 1.058 69 T CB 0.170 68.948 68.868 -0.150 0.000 0.953 69 T HN 0.059 nan 8.240 nan 0.000 0.515 70 A N 2.236 124.994 122.820 -0.103 0.000 1.943 70 A HA 0.177 4.497 4.320 0.000 0.000 0.213 70 A C 2.386 179.943 177.584 -0.046 0.000 1.181 70 A CA 0.759 52.748 52.037 -0.080 0.000 0.653 70 A CB -0.375 18.608 19.000 -0.027 0.000 0.833 70 A HN 0.660 nan 8.150 nan 0.000 0.451 71 R N 0.129 120.610 120.500 -0.032 0.000 2.235 71 R HA -0.003 4.337 4.340 0.000 0.000 0.213 71 R C 2.074 178.256 176.300 -0.197 0.000 1.059 71 R CA 1.016 57.092 56.100 -0.041 0.000 0.997 71 R CB -0.489 29.799 30.300 -0.020 0.000 0.884 71 R HN 0.502 nan 8.270 nan 0.000 0.462 72 R N 1.802 122.205 120.500 -0.162 0.000 2.070 72 R HA -0.079 4.261 4.340 0.000 0.000 0.232 72 R C 1.957 178.174 176.300 -0.140 0.000 1.138 72 R CA 1.695 57.697 56.100 -0.163 0.000 0.936 72 R CB -0.426 29.792 30.300 -0.136 0.000 0.839 72 R HN 0.332 nan 8.270 nan 0.000 0.429 73 L N 1.081 122.223 121.223 -0.134 0.000 2.549 73 L HA -0.056 4.284 4.340 0.000 0.000 0.229 73 L C 2.017 178.865 176.870 -0.037 0.000 1.158 73 L CA 0.327 55.112 54.840 -0.091 0.000 0.842 73 L CB -0.139 41.810 42.059 -0.184 0.000 0.952 73 L HN 0.301 nan 8.230 nan 0.000 0.452 74 L N -0.983 120.228 121.223 -0.019 0.000 2.316 74 L HA 0.032 4.372 4.340 0.000 0.000 0.207 74 L C 2.748 179.689 176.870 0.118 0.000 1.070 74 L CA 0.490 55.400 54.840 0.116 0.000 0.820 74 L CB -0.213 42.029 42.059 0.305 0.000 0.992 74 L HN 0.135 nan 8.230 nan 0.000 0.466 75 R N 0.418 120.808 120.500 -0.184 0.000 2.062 75 R HA -0.186 4.154 4.340 0.000 0.000 0.229 75 R C 2.120 178.370 176.300 -0.084 0.000 1.128 75 R CA 1.448 57.369 56.100 -0.299 0.000 0.960 75 R CB -0.090 29.843 30.300 -0.610 0.000 0.855 75 R HN 0.305 nan 8.270 nan 0.000 0.432 76 Q N -0.417 119.333 119.800 -0.084 0.000 2.541 76 Q HA -0.032 4.308 4.340 0.000 0.000 0.215 76 Q C 0.733 176.720 176.000 -0.021 0.000 0.977 76 Q CA 0.932 56.715 55.803 -0.035 0.000 0.934 76 Q CB 0.252 28.983 28.738 -0.011 0.000 0.988 76 Q HN 0.432 nan 8.270 nan 0.000 0.521 77 A N -0.392 122.426 122.820 -0.003 0.000 2.382 77 A HA 0.435 4.755 4.320 0.000 0.000 0.228 77 A C 0.905 178.505 177.584 0.027 0.000 1.217 77 A CA 0.387 52.422 52.037 -0.003 0.000 0.923 77 A CB 0.289 19.294 19.000 0.009 0.000 0.979 77 A HN 0.451 nan 8.150 nan 0.000 0.515 78 G N -0.706 108.129 108.800 0.058 0.000 2.636 78 G HA2 -0.033 3.927 3.960 0.000 0.000 0.261 78 G HA3 -0.033 3.927 3.960 0.000 0.000 0.261 78 G C 0.183 175.154 174.900 0.118 0.000 1.018 78 G CA 0.172 45.320 45.100 0.080 0.000 1.308 78 G HN 0.918 nan 8.290 nan 0.000 0.514 79 V N 0.775 120.831 119.914 0.236 0.000 3.221 79 V HA 0.223 4.343 4.120 0.000 0.000 0.254 79 V C 1.732 177.900 176.094 0.122 0.000 1.586 79 V CA 0.877 63.275 62.300 0.163 0.000 1.074 79 V CB -0.265 31.650 31.823 0.154 0.000 0.912 79 V HN 0.483 nan 8.190 nan 0.000 0.426 80 F N 1.172 121.122 119.950 -0.000 0.000 2.776 80 F HA 0.362 4.889 4.527 0.000 0.000 0.300 80 F C 1.313 177.112 175.800 -0.002 0.000 1.116 80 F CA -0.239 57.761 58.000 0.000 0.000 1.375 80 F CB -0.117 38.883 39.000 0.000 0.000 1.109 80 F HN -0.016 nan 8.300 nan 0.000 0.585 81 R N 1.865 122.470 120.500 0.175 0.000 2.490 81 R HA 0.120 4.460 4.340 0.000 0.000 0.278 81 R C 1.014 177.346 176.300 0.053 0.000 1.069 81 R CA 0.028 56.184 56.100 0.093 0.000 1.080 81 R CB 0.597 30.938 30.300 0.068 0.000 1.030 81 R HN 0.171 nan 8.270 nan 0.000 0.491 82 Q N 2.204 122.026 119.800 0.036 0.000 2.157 82 Q HA 0.076 4.416 4.340 0.000 0.000 0.235 82 Q C 0.001 176.008 176.000 0.011 0.000 0.803 82 Q CA -0.122 55.691 55.803 0.017 0.000 0.967 82 Q CB 0.599 29.343 28.738 0.010 0.000 1.150 82 Q HN 0.770 nan 8.270 nan 0.000 0.482 83 E N 0.629 120.838 120.200 0.015 0.000 4.665 83 E HA -0.285 4.065 4.350 0.000 0.000 0.181 83 E C 0.401 177.005 176.600 0.007 0.000 1.307 83 E CA 2.469 58.875 56.400 0.010 0.000 2.299 83 E CB -1.596 28.108 29.700 0.007 0.000 1.862 83 E HN 0.699 nan 8.360 nan 0.000 0.373 84 A N 0.000 122.822 122.820 0.004 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486