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 2es7_1_C DATA FIRST_RESID 7 DATA SEQUENCE FSALWQRLLT RGWQPVEASX XXXXXXXVGD GVILLSSDPR RXXXXSDNPV DATA SEQUENCE XIAELLREFP QFDWQVAVAD LEQSEAIGDR FNVRRFPATL VFTDGXXXXA DATA SEQUENCE LSGIHPWAEL LTLXRSIVD 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 7 F HA 0.000 nan 4.527 nan 0.000 0.279 7 F C 0.000 175.855 175.800 0.092 0.000 0.967 7 F CA 0.000 58.024 58.000 0.040 0.000 1.383 7 F CB 0.000 38.991 39.000 -0.014 0.000 1.145 8 S N 0.963 116.701 115.700 0.063 0.000 2.359 8 S HA -0.173 4.298 4.470 0.001 0.000 0.223 8 S C 2.209 176.799 174.600 -0.018 0.000 1.039 8 S CA 2.130 60.350 58.200 0.033 0.000 1.042 8 S CB -0.644 62.601 63.200 0.076 0.000 0.915 8 S HN 0.586 nan 8.310 nan 0.000 0.439 9 A N 1.202 124.010 122.820 -0.020 0.000 1.933 9 A HA 0.031 4.352 4.320 0.001 0.000 0.218 9 A C 2.180 179.719 177.584 -0.075 0.000 1.175 9 A CA 1.637 53.654 52.037 -0.034 0.000 0.628 9 A CB -0.854 18.136 19.000 -0.016 0.000 0.814 9 A HN 0.602 nan 8.150 nan 0.000 0.444 10 L N -0.912 120.243 121.223 -0.113 0.000 2.017 10 L HA -0.117 4.224 4.340 0.001 0.000 0.208 10 L C 2.223 178.993 176.870 -0.166 0.000 1.073 10 L CA 2.054 56.815 54.840 -0.132 0.000 0.745 10 L CB -0.912 41.076 42.059 -0.119 0.000 0.894 10 L HN 0.670 nan 8.230 nan 0.000 0.432 11 W N 0.165 121.104 121.300 -0.602 0.000 2.333 11 W HA -0.276 4.385 4.660 0.001 0.000 0.316 11 W C 2.255 178.637 176.519 -0.229 0.000 1.215 11 W CA 1.443 58.490 57.345 -0.497 0.000 1.278 11 W CB -0.052 29.057 29.460 -0.585 0.000 1.154 11 W HN 0.290 nan 8.180 nan 0.000 0.486 12 Q N 0.353 120.060 119.800 -0.156 0.000 2.170 12 Q HA -0.187 4.154 4.340 0.001 0.000 0.203 12 Q C 2.065 177.927 176.000 -0.231 0.000 0.976 12 Q CA 1.569 57.243 55.803 -0.215 0.000 0.858 12 Q CB -0.661 28.017 28.738 -0.101 0.000 0.907 12 Q HN 0.480 nan 8.270 nan 0.000 0.433 13 R N -0.098 120.288 120.500 -0.190 0.000 2.115 13 R HA 0.000 4.341 4.340 0.001 0.000 0.230 13 R C 2.400 178.535 176.300 -0.275 0.000 1.111 13 R CA 0.661 56.644 56.100 -0.195 0.000 0.976 13 R CB -0.156 30.061 30.300 -0.137 0.000 0.870 13 R HN 0.197 nan 8.270 nan 0.000 0.445 14 L N 0.208 121.275 121.223 -0.260 0.000 2.109 14 L HA -0.131 4.209 4.340 0.001 0.000 0.207 14 L C 2.143 178.811 176.870 -0.336 0.000 1.086 14 L CA 1.038 55.734 54.840 -0.241 0.000 0.760 14 L CB -0.233 41.804 42.059 -0.037 0.000 0.910 14 L HN 0.184 nan 8.230 nan 0.000 0.437 15 L N -1.080 119.889 121.223 -0.424 0.000 2.179 15 L HA -0.102 4.239 4.340 0.001 0.000 0.208 15 L C 2.402 179.098 176.870 -0.290 0.000 1.096 15 L CA 0.959 55.575 54.840 -0.374 0.000 0.779 15 L CB -0.664 41.117 42.059 -0.463 0.000 0.922 15 L HN 0.191 nan 8.230 nan 0.000 0.443 16 T N -0.609 113.772 114.554 -0.288 0.000 3.025 16 T HA -0.124 4.226 4.350 0.001 0.000 0.270 16 T C 1.862 176.389 174.700 -0.289 0.000 1.126 16 T CA 0.907 62.864 62.100 -0.238 0.000 1.105 16 T CB -0.192 68.554 68.868 -0.203 0.000 0.884 16 T HN 0.279 nan 8.240 nan 0.000 0.522 17 R N -0.098 120.140 120.500 -0.437 0.000 2.275 17 R HA 0.198 4.539 4.340 0.001 0.000 0.199 17 R C 1.999 178.009 176.300 -0.483 0.000 0.989 17 R CA 0.582 56.298 56.100 -0.640 0.000 1.016 17 R CB 0.130 29.614 30.300 -1.361 0.000 0.918 17 R HN 0.463 nan 8.270 nan 0.000 0.473 18 G N -0.098 108.534 108.800 -0.279 0.000 2.217 18 G HA2 -0.200 3.761 3.960 0.001 0.000 0.246 18 G HA3 -0.200 3.761 3.960 0.001 0.000 0.246 18 G C -0.254 174.694 174.900 0.080 0.000 0.990 18 G CA -0.242 44.803 45.100 -0.091 0.000 0.627 18 G HN 0.134 nan 8.290 nan 0.000 0.522 19 W N 2.347 123.595 121.300 -0.086 0.000 2.295 19 W HA 0.522 5.183 4.660 0.001 0.000 0.335 19 W C 0.641 177.100 176.519 -0.101 0.000 1.351 19 W CA -0.459 56.840 57.345 -0.076 0.000 1.273 19 W CB 0.166 29.578 29.460 -0.079 0.000 1.214 19 W HN 0.125 nan 8.180 nan 0.000 0.563 20 Q N 3.758 123.645 119.800 0.145 0.000 2.261 20 Q HA 0.319 4.660 4.340 0.001 0.000 0.252 20 Q C -2.011 174.028 176.000 0.064 0.000 0.915 20 Q CA -2.228 53.613 55.803 0.063 0.000 0.915 20 Q CB 0.571 29.338 28.738 0.048 0.000 1.204 20 Q HN 0.080 nan 8.270 nan 0.000 0.421 21 P HA 0.130 nan 4.420 nan 0.000 0.275 21 P C -0.912 176.481 177.300 0.154 0.000 1.227 21 P CA -0.337 62.873 63.100 0.184 0.000 0.781 21 P CB 0.829 32.682 31.700 0.254 0.000 0.906 22 V N -0.474 119.543 119.914 0.171 0.000 2.623 22 V HA 0.556 4.677 4.120 0.001 0.000 0.304 22 V C -0.149 176.012 176.094 0.111 0.000 1.054 22 V CA -0.913 61.451 62.300 0.106 0.000 0.882 22 V CB 1.775 33.635 31.823 0.060 0.000 1.002 22 V HN 0.215 nan 8.190 nan 0.000 0.424 23 E N 3.263 123.515 120.200 0.087 0.000 2.869 23 E HA 0.721 5.071 4.350 0.001 0.000 0.258 23 E C 1.156 177.796 176.600 0.067 0.000 1.354 23 E CA 0.056 56.498 56.400 0.070 0.000 1.065 23 E CB 0.638 30.371 29.700 0.056 0.000 1.215 23 E HN 1.039 nan 8.360 nan 0.000 0.659 24 A N 0.463 123.318 122.820 0.058 0.000 2.190 24 A HA 0.195 4.516 4.320 0.001 0.000 0.226 24 A C -0.358 177.261 177.584 0.058 0.000 1.402 24 A CA 0.503 52.580 52.037 0.067 0.000 1.288 24 A CB -0.793 18.238 19.000 0.051 0.000 0.833 24 A HN 0.280 nan 8.150 nan 0.000 0.564 35 G N 1.116 109.912 108.800 -0.008 0.000 2.358 35 G HA2 0.038 3.999 3.960 0.001 0.000 0.198 35 G HA3 0.038 3.999 3.960 0.001 0.000 0.198 35 G C -1.832 173.075 174.900 0.011 0.000 1.220 35 G CA 0.072 45.176 45.100 0.007 0.000 1.187 35 G HN 0.625 nan 8.290 nan 0.000 0.544 36 D N 2.098 122.490 120.400 -0.014 0.000 2.396 36 D HA 0.573 5.213 4.640 0.001 0.000 0.225 36 D C 0.520 176.839 176.300 0.033 0.000 1.121 36 D CA 1.115 55.064 54.000 -0.086 0.000 0.853 36 D CB 0.766 41.460 40.800 -0.176 0.000 1.043 36 D HN 1.083 nan 8.370 nan 0.000 0.500 37 G N -0.088 108.809 108.800 0.162 0.000 2.623 37 G HA2 0.483 4.444 3.960 0.001 0.000 0.290 37 G HA3 0.483 4.444 3.960 0.001 0.000 0.290 37 G C -1.702 173.373 174.900 0.293 0.000 1.437 37 G CA -0.444 44.794 45.100 0.230 0.000 0.798 37 G HN 0.309 nan 8.290 nan 0.000 0.488 38 V N 0.474 120.461 119.914 0.121 0.000 2.876 38 V HA 0.712 4.833 4.120 0.001 0.000 0.312 38 V C -0.803 175.246 176.094 -0.075 0.000 1.085 38 V CA -0.911 61.404 62.300 0.024 0.000 0.945 38 V CB 1.834 33.543 31.823 -0.189 0.000 1.017 38 V HN 0.629 nan 8.190 nan 0.000 0.428 39 I N 6.316 126.873 120.570 -0.022 0.000 2.406 39 I HA 0.436 4.607 4.170 0.001 0.000 0.290 39 I C -0.720 175.357 176.117 -0.066 0.000 0.999 39 I CA -0.545 60.722 61.300 -0.053 0.000 1.124 39 I CB 1.680 39.684 38.000 0.008 0.000 1.289 39 I HN 0.312 nan 8.210 nan 0.000 0.441 40 L N 7.152 128.334 121.223 -0.069 0.000 2.264 40 L HA 0.521 4.862 4.340 0.001 0.000 0.289 40 L C -0.537 176.378 176.870 0.075 0.000 1.044 40 L CA -0.533 54.300 54.840 -0.011 0.000 0.807 40 L CB 0.931 42.977 42.059 -0.021 0.000 1.192 40 L HN 0.405 nan 8.230 nan 0.000 0.425 41 L N 2.689 123.968 121.223 0.093 0.000 2.295 41 L HA 0.504 4.845 4.340 0.001 0.000 0.285 41 L C 0.086 176.993 176.870 0.061 0.000 1.035 41 L CA -0.149 54.743 54.840 0.087 0.000 0.806 41 L CB 1.858 44.019 42.059 0.171 0.000 1.214 41 L HN 0.580 nan 8.230 nan 0.000 0.426 42 S N 0.913 116.594 115.700 -0.032 0.000 2.568 42 S HA 0.589 5.060 4.470 0.001 0.000 0.302 42 S C -0.530 173.872 174.600 -0.330 0.000 1.082 42 S CA -0.497 57.688 58.200 -0.026 0.000 1.009 42 S CB 2.127 65.487 63.200 0.267 0.000 1.069 42 S HN 0.629 nan 8.310 nan 0.000 0.500 43 S N 0.619 116.190 115.700 -0.215 0.000 2.607 43 S HA 0.381 4.851 4.470 0.001 0.000 0.303 43 S C -1.017 173.478 174.600 -0.175 0.000 1.086 43 S CA -0.745 57.284 58.200 -0.285 0.000 0.995 43 S CB 1.130 64.287 63.200 -0.071 0.000 1.084 43 S HN 0.723 nan 8.310 nan 0.000 0.507 44 D N 2.648 122.921 120.400 -0.212 0.000 2.570 44 D HA 0.110 4.750 4.640 0.001 0.000 0.243 44 D C -1.551 174.748 176.300 -0.002 0.000 1.171 44 D CA -1.021 52.893 54.000 -0.144 0.000 0.879 44 D CB 0.956 41.680 40.800 -0.125 0.000 1.143 44 D HN 0.238 nan 8.370 nan 0.000 0.511 45 P HA -0.158 nan 4.420 nan 0.000 0.219 45 P C 0.212 177.554 177.300 0.070 0.000 1.144 45 P CA 1.005 64.175 63.100 0.118 0.000 0.806 45 P CB 0.106 31.912 31.700 0.176 0.000 0.771 46 R N -0.481 120.047 120.500 0.047 0.000 4.218 46 R HA 0.163 4.503 4.340 0.001 0.000 0.208 46 R C 0.544 176.861 176.300 0.028 0.000 2.100 46 R CA 0.190 56.310 56.100 0.033 0.000 1.727 46 R CB -0.584 29.728 30.300 0.021 0.000 1.186 46 R HN 0.085 nan 8.270 nan 0.000 0.645 53 D N 1.253 121.707 120.400 0.090 0.000 2.398 53 D HA 0.290 4.931 4.640 0.001 0.000 0.210 53 D C 1.357 177.718 176.300 0.103 0.000 1.094 53 D CA 0.036 54.086 54.000 0.084 0.000 0.839 53 D CB -0.080 40.763 40.800 0.073 0.000 0.963 53 D HN 0.433 nan 8.370 nan 0.000 0.506 54 N N 1.176 119.943 118.700 0.112 0.000 2.166 54 N HA -0.071 4.670 4.740 0.001 0.000 0.186 54 N C -1.113 174.482 175.510 0.140 0.000 1.019 54 N CA 1.189 54.308 53.050 0.115 0.000 0.856 54 N CB -0.360 38.193 38.487 0.110 0.000 0.993 54 N HN 0.064 nan 8.380 nan 0.000 0.426 55 P HA -0.111 nan 4.420 nan 0.000 0.213 55 P C 0.511 177.963 177.300 0.253 0.000 1.170 55 P CA 1.331 64.608 63.100 0.295 0.000 0.898 55 P CB -0.329 31.549 31.700 0.296 0.000 0.787 59 A N 1.198 124.116 122.820 0.164 0.000 1.927 59 A HA -0.238 4.083 4.320 0.001 0.000 0.220 59 A C 2.062 179.732 177.584 0.143 0.000 1.185 59 A CA 2.430 54.587 52.037 0.199 0.000 0.639 59 A CB -0.486 18.652 19.000 0.231 0.000 0.820 59 A HN 0.482 nan 8.150 nan 0.000 0.451 60 E N -0.298 119.989 120.200 0.146 0.000 2.072 60 E HA -0.101 4.250 4.350 0.001 0.000 0.191 60 E C 2.068 178.823 176.600 0.259 0.000 0.985 60 E CA 0.672 57.159 56.400 0.145 0.000 0.801 60 E CB -0.357 29.383 29.700 0.067 0.000 0.750 60 E HN 0.656 nan 8.360 nan 0.000 0.452 61 L N 0.368 121.759 121.223 0.279 0.000 1.989 61 L HA -0.220 4.121 4.340 0.001 0.000 0.211 61 L C 2.589 179.558 176.870 0.165 0.000 1.071 61 L CA 1.055 56.035 54.840 0.234 0.000 0.749 61 L CB -0.416 41.629 42.059 -0.024 0.000 0.890 61 L HN 0.186 nan 8.230 nan 0.000 0.431 62 L N -0.915 120.280 121.223 -0.046 0.000 2.043 62 L HA -0.297 4.044 4.340 0.001 0.000 0.212 62 L C 2.732 179.729 176.870 0.211 0.000 1.075 62 L CA 1.363 56.131 54.840 -0.120 0.000 0.752 62 L CB -0.668 41.292 42.059 -0.165 0.000 0.891 62 L HN 0.280 nan 8.230 nan 0.000 0.432 63 R N 0.328 120.945 120.500 0.195 0.000 2.105 63 R HA -0.162 4.179 4.340 0.001 0.000 0.239 63 R C 1.871 178.304 176.300 0.222 0.000 1.135 63 R CA 1.421 57.639 56.100 0.197 0.000 0.967 63 R CB -0.033 30.351 30.300 0.141 0.000 0.861 63 R HN 0.466 nan 8.270 nan 0.000 0.442 64 E N -0.921 119.452 120.200 0.288 0.000 2.502 64 E HA -0.085 4.266 4.350 0.001 0.000 0.194 64 E C -0.453 176.204 176.600 0.095 0.000 1.062 64 E CA 0.376 56.910 56.400 0.223 0.000 0.867 64 E CB 0.299 30.194 29.700 0.325 0.000 0.888 64 E HN 0.231 nan 8.360 nan 0.000 0.510 65 F N 0.231 120.325 119.950 0.241 0.000 2.622 65 F HA 0.294 4.822 4.527 0.001 0.000 0.338 65 F C -2.060 174.019 175.800 0.465 0.000 1.334 65 F CA -2.346 55.882 58.000 0.380 0.000 1.179 65 F CB 1.715 41.036 39.000 0.535 0.000 1.471 65 F HN -0.125 nan 8.300 nan 0.000 0.576 66 P HA -0.116 nan 4.420 nan 0.000 0.234 66 P C 1.119 178.509 177.300 0.150 0.000 1.167 66 P CA 1.038 64.283 63.100 0.242 0.000 0.763 66 P CB 0.246 32.018 31.700 0.120 0.000 0.835 67 Q N -0.627 119.233 119.800 0.100 0.000 1.985 67 Q HA -0.135 4.205 4.340 0.001 0.000 0.207 67 Q C 0.458 176.222 176.000 -0.394 0.000 0.996 67 Q CA 1.388 57.050 55.803 -0.236 0.000 0.851 67 Q CB -0.959 27.477 28.738 -0.503 0.000 0.921 67 Q HN 0.279 nan 8.270 nan 0.000 0.418 68 F N 0.574 120.415 119.950 -0.180 0.000 2.371 68 F HA 0.198 4.725 4.527 0.001 0.000 0.329 68 F C 0.631 176.229 175.800 -0.335 0.000 1.107 68 F CA -1.162 56.543 58.000 -0.492 0.000 1.137 68 F CB 0.422 38.659 39.000 -1.271 0.000 1.214 68 F HN -0.097 nan 8.300 nan 0.000 0.536 69 D N 2.467 122.846 120.400 -0.036 0.000 2.943 69 D HA 0.074 4.715 4.640 0.001 0.000 0.249 69 D C -0.696 175.682 176.300 0.130 0.000 1.231 69 D CA -0.445 53.603 54.000 0.081 0.000 0.979 69 D CB -0.172 40.663 40.800 0.059 0.000 1.053 69 D HN 0.320 nan 8.370 nan 0.000 0.504 70 W N 1.639 123.036 121.300 0.162 0.000 2.477 70 W HA -0.043 4.618 4.660 0.001 0.000 0.339 70 W C 1.259 177.803 176.519 0.042 0.000 1.195 70 W CA -0.030 57.363 57.345 0.079 0.000 1.324 70 W CB 0.441 29.931 29.460 0.049 0.000 1.170 70 W HN 0.069 nan 8.180 nan 0.000 0.570 71 Q N 1.091 121.041 119.800 0.250 0.000 2.297 71 Q HA 0.681 5.022 4.340 0.001 0.000 0.268 71 Q C -0.952 175.054 176.000 0.009 0.000 1.045 71 Q CA -1.080 54.795 55.803 0.120 0.000 0.861 71 Q CB 2.514 31.293 28.738 0.069 0.000 1.344 71 Q HN 0.302 nan 8.270 nan 0.000 0.452 72 V N 0.184 120.025 119.914 -0.122 0.000 2.709 72 V HA 0.827 4.948 4.120 0.001 0.000 0.308 72 V C -0.859 175.047 176.094 -0.313 0.000 1.062 72 V CA -0.772 61.264 62.300 -0.442 0.000 0.901 72 V CB 1.765 32.824 31.823 -1.275 0.000 1.003 72 V HN 0.868 nan 8.190 nan 0.000 0.425 73 A N 3.688 126.352 122.820 -0.259 0.000 2.454 73 A HA 1.001 5.322 4.320 0.001 0.000 0.302 73 A C -1.218 176.333 177.584 -0.054 0.000 1.079 73 A CA -0.642 51.341 52.037 -0.090 0.000 0.731 73 A CB 2.156 21.122 19.000 -0.056 0.000 1.299 73 A HN 0.752 nan 8.150 nan 0.000 0.413 74 V N -0.207 119.759 119.914 0.085 0.000 2.962 74 V HA 0.849 4.970 4.120 0.001 0.000 0.313 74 V C 0.067 176.375 176.094 0.357 0.000 1.099 74 V CA -0.320 62.108 62.300 0.214 0.000 0.971 74 V CB 1.907 33.896 31.823 0.276 0.000 1.028 74 V HN 1.530 nan 8.190 nan 0.000 0.430 75 A N 2.032 125.074 122.820 0.371 0.000 2.356 75 A HA 0.716 5.036 4.320 0.001 0.000 0.310 75 A C -0.224 177.452 177.584 0.153 0.000 1.075 75 A CA -0.647 51.552 52.037 0.271 0.000 0.746 75 A CB 0.891 19.965 19.000 0.124 0.000 1.221 75 A HN 0.949 nan 8.150 nan 0.000 0.443 76 D N 1.901 122.176 120.400 -0.208 0.000 2.314 76 D HA 0.040 4.680 4.640 0.001 0.000 0.252 76 D C 1.131 177.209 176.300 -0.370 0.000 1.295 76 D CA -0.357 53.293 54.000 -0.584 0.000 0.995 76 D CB 0.344 40.640 40.800 -0.841 0.000 1.125 76 D HN 0.393 nan 8.370 nan 0.000 0.537 77 L N -0.530 120.333 121.223 -0.599 0.000 2.012 77 L HA -0.213 4.128 4.340 0.001 0.000 0.210 77 L C 2.721 179.366 176.870 -0.375 0.000 1.073 77 L CA 1.678 56.145 54.840 -0.621 0.000 0.748 77 L CB -0.583 41.035 42.059 -0.735 0.000 0.891 77 L HN 0.441 nan 8.230 nan 0.000 0.431 78 E N -0.447 119.585 120.200 -0.280 0.000 2.015 78 E HA -0.201 4.150 4.350 0.001 0.000 0.191 78 E C 2.182 178.705 176.600 -0.127 0.000 0.991 78 E CA 0.890 57.184 56.400 -0.176 0.000 0.802 78 E CB -0.066 29.555 29.700 -0.130 0.000 0.759 78 E HN 0.302 nan 8.360 nan 0.000 0.447 79 Q N 0.092 119.828 119.800 -0.106 0.000 2.443 79 Q HA -0.042 4.298 4.340 0.001 0.000 0.213 79 Q C 1.900 177.886 176.000 -0.023 0.000 0.982 79 Q CA 0.737 56.518 55.803 -0.037 0.000 0.894 79 Q CB -0.104 28.633 28.738 -0.002 0.000 0.947 79 Q HN 0.089 nan 8.270 nan 0.000 0.480 80 S N 0.165 115.802 115.700 -0.105 0.000 2.439 80 S HA -0.062 4.409 4.470 0.001 0.000 0.224 80 S C 1.717 176.262 174.600 -0.091 0.000 1.029 80 S CA 0.329 58.450 58.200 -0.132 0.000 0.946 80 S CB 0.268 63.266 63.200 -0.336 0.000 0.797 80 S HN 0.443 nan 8.310 nan 0.000 0.504 81 E N 1.571 121.707 120.200 -0.107 0.000 2.017 81 E HA -0.135 4.216 4.350 0.001 0.000 0.193 81 E C 2.169 178.820 176.600 0.086 0.000 0.997 81 E CA 1.089 57.492 56.400 0.004 0.000 0.804 81 E CB -0.275 29.401 29.700 -0.039 0.000 0.757 81 E HN 0.414 nan 8.360 nan 0.000 0.448 82 A N 1.615 124.464 122.820 0.048 0.000 1.841 82 A HA -0.136 4.185 4.320 0.001 0.000 0.216 82 A C 1.600 179.260 177.584 0.127 0.000 1.199 82 A CA 1.238 53.316 52.037 0.068 0.000 0.621 82 A CB -0.796 18.230 19.000 0.043 0.000 0.835 82 A HN 0.348 nan 8.150 nan 0.000 0.445 83 I N 0.265 120.928 120.570 0.156 0.000 2.455 83 I HA 0.280 4.451 4.170 0.001 0.000 0.303 83 I C 1.205 177.514 176.117 0.321 0.000 1.180 83 I CA 0.519 61.982 61.300 0.273 0.000 1.469 83 I CB -0.338 37.801 38.000 0.231 0.000 1.480 83 I HN 0.468 nan 8.210 nan 0.000 0.669 84 G N 3.109 112.115 108.800 0.344 0.000 4.309 84 G HA2 -0.123 3.837 3.960 0.001 0.000 0.201 84 G HA3 -0.123 3.837 3.960 0.001 0.000 0.201 84 G C 0.754 175.787 174.900 0.222 0.000 1.024 84 G CA -0.207 45.090 45.100 0.329 0.000 1.007 84 G HN 0.362 nan 8.290 nan 0.000 0.348 85 D N 1.119 121.610 120.400 0.153 0.000 2.078 85 D HA -0.110 4.531 4.640 0.001 0.000 0.193 85 D C 2.264 178.585 176.300 0.036 0.000 0.990 85 D CA 1.356 55.400 54.000 0.073 0.000 0.827 85 D CB -0.262 40.566 40.800 0.046 0.000 0.975 85 D HN 0.394 nan 8.370 nan 0.000 0.451 86 R N 0.200 120.701 120.500 0.002 0.000 2.178 86 R HA -0.198 4.143 4.340 0.001 0.000 0.257 86 R C 1.258 177.360 176.300 -0.330 0.000 1.163 86 R CA 1.427 57.411 56.100 -0.193 0.000 0.981 86 R CB -0.333 29.796 30.300 -0.286 0.000 0.878 86 R HN 0.164 nan 8.270 nan 0.000 0.454 87 F N -0.034 119.936 119.950 0.033 0.000 2.647 87 F HA 0.290 4.817 4.527 0.001 0.000 0.300 87 F C 0.213 176.005 175.800 -0.013 0.000 1.106 87 F CA -0.274 57.733 58.000 0.011 0.000 1.313 87 F CB -0.080 38.935 39.000 0.025 0.000 1.007 87 F HN 0.081 nan 8.300 nan 0.000 0.536 88 N N 0.380 119.144 118.700 0.106 0.000 2.727 88 N HA -0.176 4.565 4.740 0.001 0.000 0.249 88 N C -0.982 174.537 175.510 0.015 0.000 1.048 88 N CA -0.010 53.064 53.050 0.041 0.000 0.714 88 N CB -0.600 37.897 38.487 0.016 0.000 0.959 88 N HN -0.039 nan 8.380 nan 0.000 0.544 89 V N 1.032 120.961 119.914 0.024 0.000 2.353 89 V HA 0.197 4.318 4.120 0.001 0.000 0.264 89 V C 1.148 177.077 176.094 -0.275 0.000 1.049 89 V CA -0.056 62.183 62.300 -0.102 0.000 0.896 89 V CB 1.384 33.178 31.823 -0.048 0.000 1.025 89 V HN 0.251 nan 8.190 nan 0.000 0.475 90 R N 2.725 123.054 120.500 -0.285 0.000 2.265 90 R HA 0.270 4.611 4.340 0.001 0.000 0.194 90 R C 0.618 176.621 176.300 -0.495 0.000 0.931 90 R CA 0.446 56.360 56.100 -0.311 0.000 1.032 90 R CB 0.162 30.369 30.300 -0.157 0.000 0.980 90 R HN 0.532 nan 8.270 nan 0.000 0.497 91 R N -0.186 119.983 120.500 -0.552 0.000 2.562 91 R HA 0.433 4.774 4.340 0.001 0.000 0.298 91 R C -1.131 174.791 176.300 -0.631 0.000 0.961 91 R CA -0.543 55.265 56.100 -0.487 0.000 0.881 91 R CB 1.423 31.581 30.300 -0.238 0.000 1.159 91 R HN -0.134 nan 8.270 nan 0.000 0.450 92 F N 1.406 121.338 119.950 -0.029 0.000 2.561 92 F HA 0.478 5.005 4.527 0.001 0.000 0.321 92 F C -1.811 173.972 175.800 -0.029 0.000 1.065 92 F CA -2.833 55.154 58.000 -0.022 0.000 0.934 92 F CB 0.946 39.939 39.000 -0.013 0.000 1.215 92 F HN 0.294 nan 8.300 nan 0.000 0.471 93 P HA 0.482 nan 4.420 nan 0.000 0.272 93 P C -1.244 176.160 177.300 0.174 0.000 1.223 93 P CA -0.237 62.995 63.100 0.219 0.000 0.784 93 P CB 0.814 32.591 31.700 0.129 0.000 0.923 94 A N 1.162 124.115 122.820 0.222 0.000 2.527 94 A HA 0.841 5.162 4.320 0.001 0.000 0.293 94 A C -1.014 176.607 177.584 0.060 0.000 1.117 94 A CA -0.397 51.708 52.037 0.113 0.000 0.723 94 A CB 1.416 20.488 19.000 0.119 0.000 1.313 94 A HN 0.422 nan 8.150 nan 0.000 0.411 95 T N 1.301 115.846 114.554 -0.015 0.000 3.071 95 T HA 0.492 4.842 4.350 0.001 0.000 0.311 95 T C -0.984 173.636 174.700 -0.133 0.000 1.042 95 T CA -0.257 61.801 62.100 -0.071 0.000 1.028 95 T CB 0.703 69.511 68.868 -0.100 0.000 1.068 95 T HN 0.510 nan 8.240 nan 0.000 0.451 96 L N 2.704 123.837 121.223 -0.149 0.000 2.289 96 L HA 0.682 5.023 4.340 0.001 0.000 0.285 96 L C -0.261 176.495 176.870 -0.190 0.000 1.049 96 L CA -1.094 53.591 54.840 -0.258 0.000 0.804 96 L CB 1.207 43.067 42.059 -0.330 0.000 1.195 96 L HN 0.316 nan 8.230 nan 0.000 0.428 97 V N 3.689 123.414 119.914 -0.315 0.000 2.347 97 V HA 0.386 4.507 4.120 0.001 0.000 0.280 97 V C -0.439 175.505 176.094 -0.250 0.000 1.021 97 V CA -0.258 61.934 62.300 -0.180 0.000 0.847 97 V CB 0.966 32.673 31.823 -0.194 0.000 0.990 97 V HN 0.373 nan 8.190 nan 0.000 0.444 98 F N 2.315 122.267 119.950 0.005 0.000 2.444 98 F HA 0.626 5.154 4.527 0.002 0.000 0.342 98 F C 0.607 176.362 175.800 -0.075 0.000 1.121 98 F CA -0.437 57.550 58.000 -0.020 0.000 0.997 98 F CB 2.305 41.295 39.000 -0.017 0.000 1.130 98 F HN 0.298 nan 8.300 nan 0.000 0.454 99 T N 2.652 117.232 114.554 0.043 0.000 3.198 99 T HA 0.206 4.557 4.350 0.001 0.000 0.352 99 T C -0.388 174.320 174.700 0.013 0.000 1.197 99 T CA -0.469 61.576 62.100 -0.092 0.000 1.427 99 T CB 0.269 68.941 68.868 -0.328 0.000 0.983 99 T HN 0.760 nan 8.240 nan 0.000 0.560 100 D N 1.227 121.660 120.400 0.055 0.000 2.802 100 D HA -0.128 4.513 4.640 0.001 0.000 0.191 100 D C 0.502 176.876 176.300 0.123 0.000 0.962 100 D CA 2.173 56.215 54.000 0.070 0.000 1.004 100 D CB -1.074 39.758 40.800 0.054 0.000 1.055 100 D HN 1.262 nan 8.370 nan 0.000 0.451 107 L N 2.010 123.165 121.223 -0.113 0.000 2.275 107 L HA 0.710 5.051 4.340 0.001 0.000 0.288 107 L C 0.252 177.118 176.870 -0.006 0.000 1.046 107 L CA -0.244 54.562 54.840 -0.056 0.000 0.805 107 L CB 1.724 43.738 42.059 -0.075 0.000 1.193 107 L HN 0.660 nan 8.230 nan 0.000 0.426 108 S N 1.255 116.987 115.700 0.054 0.000 2.541 108 S HA 0.883 5.354 4.470 0.001 0.000 0.280 108 S C 0.014 174.596 174.600 -0.030 0.000 1.112 108 S CA -0.144 58.053 58.200 -0.004 0.000 0.925 108 S CB 2.091 65.251 63.200 -0.068 0.000 1.067 108 S HN 1.082 nan 8.310 nan 0.000 0.479 109 G N 1.289 110.003 108.800 -0.143 0.000 2.728 109 G HA2 -0.120 3.840 3.960 0.001 0.000 0.294 109 G HA3 -0.120 3.840 3.960 0.001 0.000 0.294 109 G C -0.887 173.750 174.900 -0.438 0.000 1.342 109 G CA -0.429 44.502 45.100 -0.280 0.000 0.866 109 G HN 0.954 nan 8.290 nan 0.000 0.534 110 I N 0.988 121.285 120.570 -0.455 0.000 2.331 110 I HA 0.713 4.884 4.170 0.001 0.000 0.292 110 I C -0.155 175.678 176.117 -0.475 0.000 0.998 110 I CA -0.873 60.225 61.300 -0.335 0.000 1.267 110 I CB 0.506 38.428 38.000 -0.131 0.000 1.386 110 I HN 0.638 nan 8.210 nan 0.000 0.476 111 H N 5.801 124.873 119.070 0.003 0.000 2.771 111 H HA 0.475 5.032 4.556 0.001 0.000 0.361 111 H C -2.434 172.903 175.328 0.015 0.000 1.108 111 H CA -1.681 54.361 56.048 -0.010 0.000 1.201 111 H CB 1.459 31.193 29.762 -0.047 0.000 1.681 111 H HN 0.453 nan 8.280 nan 0.000 0.534 112 P HA -0.136 nan 4.420 nan 0.000 0.271 112 P C 0.779 178.164 177.300 0.141 0.000 1.218 112 P CA -0.426 62.756 63.100 0.137 0.000 0.780 112 P CB 0.910 32.673 31.700 0.106 0.000 0.901 113 W N 3.397 124.727 121.300 0.050 0.000 2.277 113 W HA -0.377 4.284 4.660 0.001 0.000 0.327 113 W C 1.511 178.052 176.519 0.037 0.000 1.284 113 W CA 2.443 59.814 57.345 0.043 0.000 1.277 113 W CB -1.024 28.458 29.460 0.037 0.000 1.141 113 W HN 0.456 nan 8.180 nan 0.000 0.482 114 A N 0.540 123.274 122.820 -0.144 0.000 1.869 114 A HA -0.345 3.976 4.320 0.001 0.000 0.218 114 A C 1.935 179.330 177.584 -0.314 0.000 1.203 114 A CA 2.595 54.480 52.037 -0.254 0.000 0.638 114 A CB -1.444 17.549 19.000 -0.011 0.000 0.831 114 A HN 0.565 nan 8.150 nan 0.000 0.450 115 E N -0.901 119.187 120.200 -0.187 0.000 2.049 115 E HA -0.231 4.119 4.350 0.001 0.000 0.198 115 E C 1.898 178.310 176.600 -0.314 0.000 1.007 115 E CA 1.443 57.718 56.400 -0.207 0.000 0.809 115 E CB -0.274 29.353 29.700 -0.122 0.000 0.749 115 E HN 0.415 nan 8.360 nan 0.000 0.450 116 L N 0.587 121.631 121.223 -0.297 0.000 2.021 116 L HA -0.216 4.125 4.340 0.001 0.000 0.215 116 L C 2.309 178.929 176.870 -0.416 0.000 1.074 116 L CA 1.651 56.304 54.840 -0.312 0.000 0.760 116 L CB -0.765 41.160 42.059 -0.225 0.000 0.889 116 L HN 0.326 nan 8.230 nan 0.000 0.433 117 L N -1.132 119.716 121.223 -0.625 0.000 2.012 117 L HA -0.213 4.128 4.340 0.001 0.000 0.210 117 L C 2.369 179.092 176.870 -0.245 0.000 1.073 117 L CA 2.529 57.064 54.840 -0.510 0.000 0.748 117 L CB -1.211 40.441 42.059 -0.679 0.000 0.891 117 L HN 0.361 nan 8.230 nan 0.000 0.431 118 T N 0.270 114.684 114.554 -0.234 0.000 2.788 118 T HA -0.084 4.267 4.350 0.001 0.000 0.268 118 T C 1.180 175.790 174.700 -0.150 0.000 1.044 118 T CA 0.805 62.819 62.100 -0.144 0.000 1.139 118 T CB -0.353 68.431 68.868 -0.139 0.000 0.867 118 T HN 0.163 nan 8.240 nan 0.000 0.454 122 S N 0.574 116.261 115.700 -0.020 0.000 2.387 122 S HA 0.064 4.535 4.470 0.001 0.000 0.226 122 S C 1.771 176.355 174.600 -0.027 0.000 1.026 122 S CA 1.086 59.273 58.200 -0.022 0.000 0.972 122 S CB -0.043 63.125 63.200 -0.053 0.000 0.814 122 S HN 0.356 nan 8.310 nan 0.000 0.477 123 I N 1.101 121.630 120.570 -0.068 0.000 2.226 123 I HA -0.120 4.051 4.170 0.001 0.000 0.245 123 I C 2.266 178.368 176.117 -0.026 0.000 1.100 123 I CA 0.968 62.223 61.300 -0.075 0.000 1.374 123 I CB -0.455 37.463 38.000 -0.136 0.000 1.057 123 I HN 0.204 nan 8.210 nan 0.000 0.413 124 V N 0.331 120.250 119.914 0.008 0.000 2.307 124 V HA -0.178 3.943 4.120 0.001 0.000 0.245 124 V C 0.932 177.127 176.094 0.168 0.000 1.045 124 V CA 1.474 63.855 62.300 0.134 0.000 1.024 124 V CB -0.626 31.368 31.823 0.286 0.000 0.651 124 V HN 0.354 nan 8.190 nan 0.000 0.449 125 D N 0.000 120.485 120.400 0.142 0.000 6.856 125 D HA 0.000 4.641 4.640 0.001 0.000 0.175 125 D CA 0.000 54.068 54.000 0.113 0.000 0.868 125 D CB 0.000 40.863 40.800 0.105 0.000 0.688 125 D HN 0.000 nan 8.370 nan 0.000 0.683