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 1avs_1_B DATA FIRST_RESID 6 DATA SEQUENCE QQAEARAFLS EEMIAEFKAA FDMFDADGGG DISTKELGTV MRMLGQNPTK DATA SEQUENCE EELDAIIEEV DEDGSGTIDF EEFLVMMVRQ MK 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 175.891 176.000 -0.182 0.000 1.003 6 Q CA 0.000 55.702 55.803 -0.168 0.000 1.022 6 Q CB 0.000 28.652 28.738 -0.143 0.000 1.108 7 Q N 1.769 121.486 119.800 -0.139 0.000 1.961 7 Q HA 0.139 4.478 4.340 -0.002 0.000 0.197 7 Q C 2.155 178.089 176.000 -0.109 0.000 0.977 7 Q CA 1.377 57.102 55.803 -0.129 0.000 0.830 7 Q CB -0.262 28.417 28.738 -0.099 0.000 0.896 7 Q HN 0.373 nan 8.270 nan 0.000 0.437 8 A N 1.517 124.293 122.820 -0.072 0.000 2.032 8 A HA -0.240 4.079 4.320 -0.002 0.000 0.221 8 A C 1.733 179.306 177.584 -0.018 0.000 1.165 8 A CA 1.671 53.693 52.037 -0.026 0.000 0.645 8 A CB -0.462 18.535 19.000 -0.004 0.000 0.807 8 A HN 0.384 nan 8.150 nan 0.000 0.453 9 E N -0.815 119.291 120.200 -0.156 0.000 2.427 9 E HA 0.140 4.489 4.350 -0.002 0.000 0.196 9 E C 1.930 178.167 176.600 -0.605 0.000 1.028 9 E CA 0.506 56.611 56.400 -0.492 0.000 0.864 9 E CB -0.068 29.290 29.700 -0.570 0.000 0.813 9 E HN 0.657 nan 8.360 nan 0.000 0.514 10 A N 0.809 123.484 122.820 -0.241 0.000 1.997 10 A HA 0.030 4.349 4.320 -0.002 0.000 0.212 10 A C 1.938 179.551 177.584 0.049 0.000 1.178 10 A CA 0.161 52.117 52.037 -0.136 0.000 0.698 10 A CB 0.126 19.040 19.000 -0.142 0.000 0.842 10 A HN -0.019 nan 8.150 nan 0.000 0.458 11 R N 0.036 120.572 120.500 0.060 0.000 2.088 11 R HA -0.132 4.207 4.340 -0.002 0.000 0.232 11 R C 2.074 178.499 176.300 0.208 0.000 1.136 11 R CA 1.575 57.744 56.100 0.115 0.000 0.926 11 R CB -0.771 29.579 30.300 0.084 0.000 0.837 11 R HN 0.440 nan 8.270 nan 0.000 0.429 12 A N -0.146 122.871 122.820 0.328 0.000 2.258 12 A HA -0.010 4.309 4.320 -0.002 0.000 0.206 12 A C 0.931 178.581 177.584 0.110 0.000 1.222 12 A CA 0.651 52.819 52.037 0.219 0.000 0.822 12 A CB -0.346 18.743 19.000 0.147 0.000 0.804 12 A HN 0.219 nan 8.150 nan 0.000 0.483 13 F N -1.411 118.543 119.950 0.005 0.000 2.740 13 F HA 0.368 4.894 4.527 -0.001 0.000 0.304 13 F C 0.599 176.405 175.800 0.010 0.000 1.098 13 F CA -0.434 57.570 58.000 0.005 0.000 1.258 13 F CB 0.050 39.051 39.000 0.002 0.000 1.061 13 F HN -0.033 nan 8.300 nan 0.000 0.598 14 L N 0.591 121.937 121.223 0.204 0.000 2.357 14 L HA 0.352 4.691 4.340 -0.002 0.000 0.273 14 L C 0.818 177.725 176.870 0.061 0.000 1.080 14 L CA -0.803 54.108 54.840 0.118 0.000 0.803 14 L CB 1.116 43.252 42.059 0.129 0.000 1.174 14 L HN 0.023 nan 8.230 nan 0.000 0.443 15 S N 0.217 115.932 115.700 0.025 0.000 2.584 15 S HA 0.029 4.498 4.470 -0.002 0.000 0.270 15 S C 0.822 175.428 174.600 0.010 0.000 1.346 15 S CA -0.516 57.687 58.200 0.005 0.000 1.018 15 S CB 1.022 64.214 63.200 -0.013 0.000 0.899 15 S HN 0.689 nan 8.310 nan 0.000 0.542 16 E N 0.752 120.958 120.200 0.011 0.000 2.153 16 E HA -0.189 4.159 4.350 -0.002 0.000 0.194 16 E C 1.983 178.589 176.600 0.011 0.000 0.988 16 E CA 1.598 58.011 56.400 0.021 0.000 0.811 16 E CB -0.132 29.577 29.700 0.015 0.000 0.746 16 E HN 0.923 nan 8.360 nan 0.000 0.466 17 E N -0.359 119.833 120.200 -0.013 0.000 2.152 17 E HA -0.197 4.152 4.350 -0.002 0.000 0.192 17 E C 1.838 178.387 176.600 -0.086 0.000 0.983 17 E CA 1.019 57.399 56.400 -0.034 0.000 0.818 17 E CB -0.226 29.454 29.700 -0.032 0.000 0.758 17 E HN 0.122 nan 8.360 nan 0.000 0.467 18 M N 0.767 120.292 119.600 -0.125 0.000 2.099 18 M HA 0.084 4.563 4.480 -0.002 0.000 0.262 18 M C 2.019 178.106 176.300 -0.355 0.000 1.067 18 M CA 1.365 56.483 55.300 -0.302 0.000 1.124 18 M CB -0.428 32.045 32.600 -0.212 0.000 1.353 18 M HN 0.282 nan 8.290 nan 0.000 0.410 19 I N -0.342 120.189 120.570 -0.066 0.000 2.264 19 I HA -0.280 3.889 4.170 -0.002 0.000 0.248 19 I C 2.245 178.482 176.117 0.201 0.000 1.111 19 I CA 1.170 62.562 61.300 0.154 0.000 1.382 19 I CB -0.827 37.286 38.000 0.188 0.000 1.060 19 I HN 0.313 nan 8.210 nan 0.000 0.418 20 A N 0.267 123.133 122.820 0.078 0.000 1.930 20 A HA -0.150 4.169 4.320 -0.002 0.000 0.217 20 A C 2.235 179.869 177.584 0.083 0.000 1.175 20 A CA 1.202 53.282 52.037 0.072 0.000 0.627 20 A CB -0.301 18.718 19.000 0.032 0.000 0.815 20 A HN 0.295 nan 8.150 nan 0.000 0.443 21 E N -0.549 119.663 120.200 0.021 0.000 2.106 21 E HA -0.117 4.232 4.350 -0.002 0.000 0.192 21 E C 1.657 178.413 176.600 0.260 0.000 0.984 21 E CA 0.855 57.281 56.400 0.042 0.000 0.806 21 E CB -0.388 29.237 29.700 -0.125 0.000 0.750 21 E HN 0.620 nan 8.360 nan 0.000 0.458 22 F N 1.385 121.505 119.950 0.282 0.000 2.259 22 F HA -0.087 4.438 4.527 -0.002 0.000 0.298 22 F C 2.336 178.439 175.800 0.505 0.000 1.088 22 F CA 0.750 59.025 58.000 0.459 0.000 1.358 22 F CB -0.618 38.663 39.000 0.468 0.000 1.040 22 F HN -0.032 nan 8.300 nan 0.000 0.505 23 K N 1.001 121.701 120.400 0.500 0.000 2.097 23 K HA -0.045 4.273 4.320 -0.002 0.000 0.206 23 K C 2.091 178.752 176.600 0.101 0.000 1.049 23 K CA 1.337 57.641 56.287 0.029 0.000 0.933 23 K CB -0.745 31.651 32.500 -0.173 0.000 0.717 23 K HN 0.098 nan 8.250 nan 0.000 0.442 24 A N 0.487 123.404 122.820 0.162 0.000 1.877 24 A HA -0.047 4.272 4.320 -0.002 0.000 0.216 24 A C 2.382 180.070 177.584 0.174 0.000 1.186 24 A CA 2.155 54.271 52.037 0.131 0.000 0.620 24 A CB -1.051 18.021 19.000 0.120 0.000 0.822 24 A HN 0.381 nan 8.150 nan 0.000 0.443 25 A N -1.149 121.853 122.820 0.303 0.000 1.877 25 A HA -0.050 4.269 4.320 -0.002 0.000 0.216 25 A C 2.076 179.860 177.584 0.334 0.000 1.186 25 A CA 1.639 53.914 52.037 0.398 0.000 0.620 25 A CB -0.814 18.579 19.000 0.654 0.000 0.822 25 A HN 0.703 nan 8.150 nan 0.000 0.443 26 F N 1.314 121.201 119.950 -0.104 0.000 2.126 26 F HA -0.219 4.307 4.527 -0.001 0.000 0.299 26 F C 1.703 177.409 175.800 -0.157 0.000 1.096 26 F CA 2.177 59.867 58.000 -0.516 0.000 1.255 26 F CB -0.229 38.441 39.000 -0.551 0.000 0.997 26 F HN 0.242 nan 8.300 nan 0.000 0.479 27 D N 0.059 120.467 120.400 0.012 0.000 2.144 27 D HA -0.194 4.444 4.640 -0.002 0.000 0.199 27 D C 2.205 178.441 176.300 -0.106 0.000 0.984 27 D CA 1.447 55.402 54.000 -0.074 0.000 0.834 27 D CB -0.297 40.507 40.800 0.006 0.000 0.955 27 D HN 0.316 nan 8.370 nan 0.000 0.465 28 M N -0.862 118.714 119.600 -0.040 0.000 2.175 28 M HA -0.068 4.411 4.480 -0.002 0.000 0.264 28 M C 1.573 177.779 176.300 -0.157 0.000 1.063 28 M CA 0.962 56.205 55.300 -0.095 0.000 1.119 28 M CB -0.144 32.394 32.600 -0.103 0.000 1.377 28 M HN -0.037 nan 8.290 nan 0.000 0.415 29 F N -0.373 119.439 119.950 -0.230 0.000 2.206 29 F HA -0.107 4.419 4.527 -0.002 0.000 0.298 29 F C 1.307 176.924 175.800 -0.304 0.000 1.090 29 F CA 0.867 58.726 58.000 -0.235 0.000 1.323 29 F CB -0.537 38.317 39.000 -0.243 0.000 1.028 29 F HN 0.035 nan 8.300 nan 0.000 0.492 30 D N 0.602 120.827 120.400 -0.291 0.000 2.671 30 D HA 0.203 4.842 4.640 -0.002 0.000 0.228 30 D C 1.471 177.665 176.300 -0.177 0.000 1.102 30 D CA 0.365 54.163 54.000 -0.335 0.000 1.044 30 D CB 0.113 40.525 40.800 -0.647 0.000 1.113 30 D HN 0.178 nan 8.370 nan 0.000 0.480 31 A N 2.655 125.407 122.820 -0.114 0.000 1.927 31 A HA -0.256 4.063 4.320 -0.002 0.000 0.220 31 A C 1.762 179.308 177.584 -0.064 0.000 1.185 31 A CA 2.003 53.992 52.037 -0.080 0.000 0.639 31 A CB -0.344 18.619 19.000 -0.061 0.000 0.820 31 A HN 0.592 nan 8.150 nan 0.000 0.451 32 D N -1.876 118.489 120.400 -0.058 0.000 2.340 32 D HA 0.255 4.894 4.640 -0.002 0.000 0.220 32 D C 1.143 177.421 176.300 -0.036 0.000 1.039 32 D CA 0.761 54.738 54.000 -0.039 0.000 0.866 32 D CB -1.003 39.782 40.800 -0.026 0.000 0.913 32 D HN 0.849 nan 8.370 nan 0.000 0.523 33 G N 0.139 108.907 108.800 -0.053 0.000 2.258 33 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.274 33 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.274 33 G C 0.984 175.881 174.900 -0.005 0.000 1.021 33 G CA 0.349 45.428 45.100 -0.035 0.000 0.798 33 G HN 0.688 nan 8.290 nan 0.000 0.507 34 G N -1.124 107.675 108.800 -0.001 0.000 3.042 34 G HA2 0.531 4.490 3.960 -0.002 0.000 0.212 34 G HA3 0.531 4.490 3.960 -0.002 0.000 0.212 34 G C 1.441 176.377 174.900 0.061 0.000 1.166 34 G CA 1.347 46.461 45.100 0.023 0.000 0.767 34 G HN 1.898 nan 8.290 nan 0.000 0.546 35 G N 0.360 109.221 108.800 0.102 0.000 2.176 35 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.232 35 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.232 35 G C -0.258 174.836 174.900 0.323 0.000 0.986 35 G CA 0.278 45.513 45.100 0.224 0.000 0.643 35 G HN 1.002 nan 8.290 nan 0.000 0.522 36 D N -0.755 119.759 120.400 0.189 0.000 2.655 36 D HA 0.556 5.195 4.640 -0.002 0.000 0.229 36 D C -0.494 175.818 176.300 0.021 0.000 1.229 36 D CA -0.918 53.197 54.000 0.192 0.000 0.807 36 D CB 0.695 41.582 40.800 0.145 0.000 1.514 36 D HN 0.235 nan 8.370 nan 0.000 0.444 37 I N 1.341 121.922 120.570 0.018 0.000 2.321 37 I HA 0.312 4.481 4.170 -0.002 0.000 0.291 37 I C 0.721 176.847 176.117 0.016 0.000 0.998 37 I CA -0.541 60.736 61.300 -0.039 0.000 1.227 37 I CB 1.441 39.400 38.000 -0.070 0.000 1.368 37 I HN 0.482 nan 8.210 nan 0.000 0.466 38 S N 2.326 118.034 115.700 0.012 0.000 2.707 38 S HA 0.231 4.700 4.470 -0.002 0.000 0.276 38 S C 1.307 175.925 174.600 0.029 0.000 1.179 38 S CA -0.102 58.110 58.200 0.021 0.000 0.992 38 S CB 1.366 64.574 63.200 0.014 0.000 1.030 38 S HN 0.753 nan 8.310 nan 0.000 0.554 39 T N -1.276 113.294 114.554 0.027 0.000 2.833 39 T HA -0.165 4.184 4.350 -0.002 0.000 0.269 39 T C 1.581 176.300 174.700 0.032 0.000 1.054 39 T CA 1.415 63.534 62.100 0.031 0.000 1.135 39 T CB -0.548 68.334 68.868 0.023 0.000 0.869 39 T HN 0.731 nan 8.240 nan 0.000 0.466 40 K N 1.423 121.837 120.400 0.023 0.000 2.057 40 K HA -0.179 4.140 4.320 -0.002 0.000 0.207 40 K C 2.232 178.846 176.600 0.024 0.000 1.049 40 K CA 1.712 58.010 56.287 0.018 0.000 0.931 40 K CB -0.168 32.338 32.500 0.010 0.000 0.714 40 K HN 0.536 nan 8.250 nan 0.000 0.440 41 E N 0.497 120.714 120.200 0.028 0.000 2.106 41 E HA -0.173 4.175 4.350 -0.002 0.000 0.192 41 E C 1.998 178.656 176.600 0.096 0.000 0.984 41 E CA 0.852 57.276 56.400 0.039 0.000 0.806 41 E CB -0.049 29.663 29.700 0.020 0.000 0.750 41 E HN 0.181 nan 8.360 nan 0.000 0.458 42 L N 0.594 121.891 121.223 0.123 0.000 2.056 42 L HA 0.007 4.346 4.340 -0.002 0.000 0.207 42 L C 2.189 179.141 176.870 0.137 0.000 1.078 42 L CA 2.004 56.963 54.840 0.198 0.000 0.749 42 L CB -0.812 41.324 42.059 0.128 0.000 0.901 42 L HN 0.103 nan 8.230 nan 0.000 0.433 43 G N -1.989 106.858 108.800 0.078 0.000 2.422 43 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.218 43 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.218 43 G C 1.449 176.370 174.900 0.035 0.000 1.146 43 G CA 1.152 46.283 45.100 0.052 0.000 0.769 43 G HN 0.410 nan 8.290 nan 0.000 0.547 44 T N 0.748 115.317 114.554 0.024 0.000 2.720 44 T HA -0.130 4.219 4.350 -0.002 0.000 0.268 44 T C 2.521 177.207 174.700 -0.024 0.000 1.037 44 T CA 1.340 63.438 62.100 -0.003 0.000 1.144 44 T CB -0.224 68.634 68.868 -0.016 0.000 0.864 44 T HN 0.076 nan 8.240 nan 0.000 0.444 45 V N 1.110 121.007 119.914 -0.029 0.000 2.379 45 V HA -0.122 3.997 4.120 -0.002 0.000 0.245 45 V C 2.445 178.515 176.094 -0.039 0.000 1.044 45 V CA 1.522 63.755 62.300 -0.112 0.000 1.036 45 V CB -0.542 31.072 31.823 -0.348 0.000 0.664 45 V HN 0.470 nan 8.190 nan 0.000 0.453 46 M N -0.747 118.878 119.600 0.042 0.000 2.108 46 M HA -0.205 4.273 4.480 -0.002 0.000 0.261 46 M C 2.436 178.748 176.300 0.020 0.000 1.066 46 M CA 1.965 57.296 55.300 0.051 0.000 1.107 46 M CB -0.466 32.177 32.600 0.071 0.000 1.356 46 M HN 0.202 nan 8.290 nan 0.000 0.406 47 R N -0.246 120.260 120.500 0.010 0.000 2.081 47 R HA -0.071 4.268 4.340 -0.002 0.000 0.235 47 R C 2.084 178.378 176.300 -0.010 0.000 1.131 47 R CA 1.373 57.474 56.100 0.001 0.000 0.960 47 R CB -0.449 29.851 30.300 -0.000 0.000 0.856 47 R HN 0.437 nan 8.270 nan 0.000 0.436 48 M N 0.841 120.425 119.600 -0.025 0.000 2.435 48 M HA -0.112 4.367 4.480 -0.002 0.000 0.262 48 M C 1.010 177.294 176.300 -0.028 0.000 1.065 48 M CA 1.300 56.578 55.300 -0.036 0.000 1.076 48 M CB 0.067 32.628 32.600 -0.066 0.000 1.403 48 M HN 0.110 nan 8.290 nan 0.000 0.454 49 L N -0.941 120.273 121.223 -0.016 0.000 2.928 49 L HA 0.378 4.717 4.340 -0.002 0.000 0.246 49 L C 0.857 177.731 176.870 0.007 0.000 1.239 49 L CA -0.411 54.428 54.840 -0.002 0.000 1.035 49 L CB -0.631 41.433 42.059 0.009 0.000 1.360 49 L HN 0.391 nan 8.230 nan 0.000 0.529 50 G N 0.885 109.686 108.800 0.003 0.000 2.333 50 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.296 50 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.296 50 G C -0.088 174.818 174.900 0.010 0.000 1.059 50 G CA 0.043 45.146 45.100 0.005 0.000 1.050 50 G HN 0.474 nan 8.290 nan 0.000 0.508 51 Q N -0.875 118.932 119.800 0.013 0.000 2.423 51 Q HA 0.488 4.827 4.340 -0.002 0.000 0.278 51 Q C -0.440 175.569 176.000 0.015 0.000 1.097 51 Q CA -0.886 54.927 55.803 0.017 0.000 0.809 51 Q CB 1.795 30.548 28.738 0.026 0.000 1.391 51 Q HN 0.536 nan 8.270 nan 0.000 0.428 52 N N 0.601 119.309 118.700 0.014 0.000 2.762 52 N HA 0.332 5.071 4.740 -0.002 0.000 0.252 52 N C -2.706 172.812 175.510 0.014 0.000 1.269 52 N CA -1.080 51.978 53.050 0.013 0.000 0.799 52 N CB 0.823 39.315 38.487 0.009 0.000 1.173 52 N HN 0.180 nan 8.380 nan 0.000 0.516 53 P HA 0.187 nan 4.420 nan 0.000 0.274 53 P C -0.184 177.125 177.300 0.015 0.000 1.237 53 P CA -0.213 62.898 63.100 0.019 0.000 0.793 53 P CB 0.674 32.390 31.700 0.027 0.000 0.977 54 T N -0.906 113.656 114.554 0.013 0.000 2.922 54 T HA 0.229 4.578 4.350 -0.002 0.000 0.285 54 T C 1.129 175.837 174.700 0.012 0.000 1.005 54 T CA -0.887 61.219 62.100 0.011 0.000 1.061 54 T CB 1.463 70.336 68.868 0.008 0.000 1.007 54 T HN 0.304 nan 8.240 nan 0.000 0.502 55 K N 0.515 120.922 120.400 0.010 0.000 2.211 55 K HA -0.165 4.153 4.320 -0.002 0.000 0.204 55 K C 1.910 178.516 176.600 0.010 0.000 1.047 55 K CA 1.352 57.646 56.287 0.011 0.000 0.935 55 K CB 0.023 32.528 32.500 0.009 0.000 0.728 55 K HN 0.695 nan 8.250 nan 0.000 0.452 56 E N 0.195 120.400 120.200 0.008 0.000 2.046 56 E HA -0.157 4.192 4.350 -0.002 0.000 0.190 56 E C 1.904 178.508 176.600 0.007 0.000 0.982 56 E CA 0.701 57.105 56.400 0.006 0.000 0.800 56 E CB 0.126 29.829 29.700 0.004 0.000 0.756 56 E HN 0.294 nan 8.360 nan 0.000 0.449 57 E N 0.638 120.843 120.200 0.008 0.000 2.038 57 E HA -0.216 4.132 4.350 -0.002 0.000 0.195 57 E C 2.273 178.880 176.600 0.011 0.000 1.000 57 E CA 0.965 57.371 56.400 0.009 0.000 0.803 57 E CB -0.075 29.632 29.700 0.012 0.000 0.750 57 E HN 0.212 nan 8.360 nan 0.000 0.448 58 L N 0.965 122.198 121.223 0.016 0.000 2.079 58 L HA -0.223 4.115 4.340 -0.002 0.000 0.210 58 L C 2.237 179.115 176.870 0.015 0.000 1.081 58 L CA 1.026 55.878 54.840 0.020 0.000 0.752 58 L CB -0.347 41.728 42.059 0.026 0.000 0.896 58 L HN 0.079 nan 8.230 nan 0.000 0.433 59 D N 0.067 120.473 120.400 0.011 0.000 2.117 59 D HA -0.127 4.512 4.640 -0.002 0.000 0.198 59 D C 2.229 178.531 176.300 0.004 0.000 0.982 59 D CA 1.493 55.498 54.000 0.008 0.000 0.828 59 D CB 0.047 40.851 40.800 0.006 0.000 0.967 59 D HN 0.305 nan 8.370 nan 0.000 0.464 60 A N 0.426 123.247 122.820 0.002 0.000 2.015 60 A HA -0.075 4.244 4.320 -0.002 0.000 0.219 60 A C 2.325 179.905 177.584 -0.007 0.000 1.163 60 A CA 0.602 52.637 52.037 -0.003 0.000 0.646 60 A CB -0.484 18.514 19.000 -0.003 0.000 0.806 60 A HN 0.193 nan 8.150 nan 0.000 0.448 61 I N -0.618 119.950 120.570 -0.004 0.000 2.286 61 I HA -0.205 3.964 4.170 -0.002 0.000 0.245 61 I C 2.274 178.382 176.117 -0.015 0.000 1.104 61 I CA 1.077 62.370 61.300 -0.011 0.000 1.397 61 I CB -0.297 37.701 38.000 -0.004 0.000 1.072 61 I HN 0.285 nan 8.210 nan 0.000 0.417 62 I N 0.832 121.400 120.570 -0.004 0.000 2.142 62 I HA -0.322 3.846 4.170 -0.002 0.000 0.240 62 I C 2.607 178.719 176.117 -0.007 0.000 1.078 62 I CA 1.624 62.924 61.300 -0.001 0.000 1.343 62 I CB -0.377 37.630 38.000 0.011 0.000 1.046 62 I HN 0.263 nan 8.210 nan 0.000 0.405 63 E N 0.973 121.169 120.200 -0.007 0.000 2.219 63 E HA -0.325 4.023 4.350 -0.002 0.000 0.198 63 E C 1.942 178.532 176.600 -0.018 0.000 0.998 63 E CA 1.554 57.948 56.400 -0.010 0.000 0.818 63 E CB 0.009 29.704 29.700 -0.007 0.000 0.741 63 E HN 0.421 nan 8.360 nan 0.000 0.477 64 E N -0.489 119.697 120.200 -0.024 0.000 2.150 64 E HA -0.143 4.206 4.350 -0.002 0.000 0.193 64 E C 1.748 178.322 176.600 -0.043 0.000 0.985 64 E CA 1.575 57.955 56.400 -0.034 0.000 0.814 64 E CB 0.312 29.988 29.700 -0.040 0.000 0.752 64 E HN 0.324 nan 8.360 nan 0.000 0.466 65 V N -2.310 117.579 119.914 -0.041 0.000 3.605 65 V HA 0.193 4.312 4.120 -0.002 0.000 0.284 65 V C 0.373 176.448 176.094 -0.032 0.000 1.386 65 V CA 0.019 62.289 62.300 -0.050 0.000 1.053 65 V CB 0.277 32.061 31.823 -0.066 0.000 0.857 65 V HN -0.008 nan 8.190 nan 0.000 0.436 66 D N 2.126 122.515 120.400 -0.019 0.000 2.398 66 D HA 0.113 4.752 4.640 -0.002 0.000 0.250 66 D C 1.302 177.594 176.300 -0.012 0.000 1.287 66 D CA 0.226 54.222 54.000 -0.007 0.000 0.992 66 D CB 0.708 41.509 40.800 0.001 0.000 1.071 66 D HN 0.282 nan 8.370 nan 0.000 0.514 67 E N 1.974 122.164 120.200 -0.016 0.000 2.216 67 E HA -0.095 4.254 4.350 -0.002 0.000 0.192 67 E C 0.818 177.411 176.600 -0.012 0.000 0.988 67 E CA 0.648 57.036 56.400 -0.020 0.000 0.834 67 E CB 0.180 29.863 29.700 -0.029 0.000 0.772 67 E HN 0.667 nan 8.360 nan 0.000 0.479 68 D N -1.239 119.159 120.400 -0.004 0.000 2.368 68 D HA 0.111 4.749 4.640 -0.002 0.000 0.218 68 D C 1.156 177.458 176.300 0.003 0.000 1.112 68 D CA 0.404 54.404 54.000 0.000 0.000 0.834 68 D CB 0.080 40.883 40.800 0.005 0.000 0.953 68 D HN 0.090 nan 8.370 nan 0.000 0.505 69 G N 0.858 109.660 108.800 0.002 0.000 2.153 69 G HA2 -0.373 3.585 3.960 -0.002 0.000 0.252 69 G HA3 -0.373 3.585 3.960 -0.002 0.000 0.252 69 G C 1.108 176.013 174.900 0.009 0.000 0.994 69 G CA 0.900 46.002 45.100 0.004 0.000 0.698 69 G HN 0.664 nan 8.290 nan 0.000 0.521 70 S N -0.809 114.899 115.700 0.014 0.000 2.522 70 S HA 0.355 4.823 4.470 -0.002 0.000 0.227 70 S C 2.327 176.938 174.600 0.019 0.000 0.986 70 S CA 1.327 59.538 58.200 0.018 0.000 0.929 70 S CB 0.007 63.222 63.200 0.026 0.000 0.769 70 S HN 2.349 nan 8.310 nan 0.000 0.529 71 G N 0.957 109.768 108.800 0.017 0.000 2.159 71 G HA2 -0.224 3.734 3.960 -0.002 0.000 0.256 71 G HA3 -0.224 3.734 3.960 -0.002 0.000 0.256 71 G C 0.189 175.103 174.900 0.024 0.000 0.977 71 G CA 0.560 45.670 45.100 0.017 0.000 0.652 71 G HN 1.427 nan 8.290 nan 0.000 0.531 72 T N -1.986 112.588 114.554 0.033 0.000 2.883 72 T HA 0.720 5.069 4.350 -0.002 0.000 0.301 72 T C -0.351 174.390 174.700 0.067 0.000 1.158 72 T CA -0.903 61.225 62.100 0.046 0.000 1.007 72 T CB 2.351 71.249 68.868 0.051 0.000 1.186 72 T HN 0.593 nan 8.240 nan 0.000 0.499 73 I N 3.115 123.741 120.570 0.093 0.000 2.304 73 I HA 0.352 4.521 4.170 -0.002 0.000 0.291 73 I C 0.064 176.334 176.117 0.255 0.000 1.018 73 I CA -0.669 60.718 61.300 0.145 0.000 1.260 73 I CB 0.851 38.945 38.000 0.157 0.000 1.390 73 I HN 0.798 nan 8.210 nan 0.000 0.475 74 D N 4.945 125.469 120.400 0.207 0.000 2.466 74 D HA 0.061 4.700 4.640 -0.002 0.000 0.262 74 D C 0.850 177.235 176.300 0.141 0.000 1.177 74 D CA -0.486 53.652 54.000 0.230 0.000 1.035 74 D CB 0.588 41.465 40.800 0.128 0.000 1.105 74 D HN 0.355 nan 8.370 nan 0.000 0.551 75 F N 0.213 119.942 119.950 -0.368 0.000 2.126 75 F HA -0.095 4.431 4.527 -0.002 0.000 0.299 75 F C 1.984 177.643 175.800 -0.234 0.000 1.096 75 F CA 1.576 59.149 58.000 -0.713 0.000 1.255 75 F CB -0.329 38.177 39.000 -0.823 0.000 0.997 75 F HN 0.358 nan 8.300 nan 0.000 0.479 76 E N 0.481 120.556 120.200 -0.207 0.000 2.038 76 E HA -0.212 4.137 4.350 -0.002 0.000 0.195 76 E C 2.109 178.587 176.600 -0.204 0.000 1.000 76 E CA 1.991 58.244 56.400 -0.245 0.000 0.803 76 E CB -0.327 29.305 29.700 -0.113 0.000 0.750 76 E HN 0.552 nan 8.360 nan 0.000 0.448 77 E N -0.667 119.479 120.200 -0.090 0.000 2.204 77 E HA -0.145 4.203 4.350 -0.002 0.000 0.194 77 E C 1.770 178.338 176.600 -0.053 0.000 0.989 77 E CA 0.595 56.958 56.400 -0.062 0.000 0.824 77 E CB -0.202 29.493 29.700 -0.007 0.000 0.756 77 E HN 0.226 nan 8.360 nan 0.000 0.477 78 F N 1.491 121.335 119.950 -0.178 0.000 2.186 78 F HA -0.119 4.407 4.527 -0.002 0.000 0.299 78 F C 1.781 177.382 175.800 -0.333 0.000 1.090 78 F CA 1.034 58.926 58.000 -0.179 0.000 1.307 78 F CB -0.002 39.002 39.000 0.007 0.000 1.019 78 F HN -0.077 nan 8.300 nan 0.000 0.489 79 L N -0.633 120.395 121.223 -0.326 0.000 1.990 79 L HA -0.301 4.037 4.340 -0.002 0.000 0.213 79 L C 2.417 179.036 176.870 -0.419 0.000 1.072 79 L CA 1.525 56.096 54.840 -0.448 0.000 0.755 79 L CB -1.032 40.789 42.059 -0.396 0.000 0.889 79 L HN 0.011 nan 8.230 nan 0.000 0.432 80 V N -0.078 119.652 119.914 -0.307 0.000 2.231 80 V HA -0.427 3.692 4.120 -0.002 0.000 0.248 80 V C 2.456 178.376 176.094 -0.290 0.000 1.054 80 V CA 2.490 64.641 62.300 -0.249 0.000 1.015 80 V CB -0.559 31.152 31.823 -0.186 0.000 0.638 80 V HN 0.569 nan 8.190 nan 0.000 0.444 81 M N -1.187 118.209 119.600 -0.339 0.000 2.106 81 M HA -0.263 4.216 4.480 -0.002 0.000 0.259 81 M C 2.185 178.219 176.300 -0.444 0.000 1.068 81 M CA 2.174 57.257 55.300 -0.361 0.000 1.100 81 M CB -0.214 32.164 32.600 -0.370 0.000 1.351 81 M HN 0.228 nan 8.290 nan 0.000 0.404 82 M N -0.000 119.194 119.600 -0.676 0.000 2.077 82 M HA -0.109 4.370 4.480 -0.002 0.000 0.261 82 M C 2.225 178.278 176.300 -0.411 0.000 1.070 82 M CA 1.333 56.188 55.300 -0.741 0.000 1.125 82 M CB -1.375 30.411 32.600 -1.357 0.000 1.339 82 M HN 0.247 nan 8.290 nan 0.000 0.409 83 V N 0.173 119.892 119.914 -0.324 0.000 2.255 83 V HA -0.283 3.836 4.120 -0.002 0.000 0.247 83 V C 2.464 178.492 176.094 -0.111 0.000 1.051 83 V CA 1.693 63.911 62.300 -0.136 0.000 1.018 83 V CB -0.678 31.078 31.823 -0.111 0.000 0.641 83 V HN 0.442 nan 8.190 nan 0.000 0.445 84 R N -0.119 120.297 120.500 -0.140 0.000 2.170 84 R HA -0.274 4.064 4.340 -0.002 0.000 0.242 84 R C 2.344 178.588 176.300 -0.093 0.000 1.145 84 R CA 1.879 57.915 56.100 -0.107 0.000 0.984 84 R CB -0.333 29.894 30.300 -0.122 0.000 0.869 84 R HN 0.679 nan 8.270 nan 0.000 0.455 85 Q N 0.439 120.166 119.800 -0.121 0.000 2.079 85 Q HA -0.142 4.196 4.340 -0.002 0.000 0.200 85 Q C 1.801 177.773 176.000 -0.047 0.000 0.974 85 Q CA 1.381 57.126 55.803 -0.095 0.000 0.840 85 Q CB -0.057 28.589 28.738 -0.154 0.000 0.898 85 Q HN 0.026 nan 8.270 nan 0.000 0.430 86 M N 1.315 120.894 119.600 -0.035 0.000 2.065 86 M HA -0.081 4.397 4.480 -0.002 0.000 0.259 86 M C 1.131 177.430 176.300 -0.001 0.000 1.071 86 M CA 1.476 56.780 55.300 0.007 0.000 1.109 86 M CB -1.246 31.374 32.600 0.033 0.000 1.313 86 M HN 0.271 nan 8.290 nan 0.000 0.408 87 K N 0.000 120.392 120.400 -0.014 0.000 2.780 87 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 87 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 87 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 87 K HN 0.000 nan 8.250 nan 0.000 0.543