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 2e3i_1_A DATA FIRST_RESID 56 DATA SEQUENCE DDFRVGERVW VNGNKPGFIQ FLGETQFAPG QWAGIVLDEP IGKNDGSVAG DATA SEQUENCE VRYFQCEPLK GIFTRPSKLT RKVQAXXXXX XXXTTP 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 56 D HA 0.000 nan 4.640 nan 0.000 0.175 56 D C 0.000 176.150 176.300 -0.250 0.000 2.045 56 D CA 0.000 53.910 54.000 -0.150 0.000 0.868 56 D CB 0.000 40.724 40.800 -0.127 0.000 0.688 57 D N 0.817 121.096 120.400 -0.202 0.000 2.358 57 D HA 0.255 4.897 4.640 0.003 0.000 0.244 57 D C 0.325 176.473 176.300 -0.254 0.000 1.163 57 D CA 0.160 54.014 54.000 -0.242 0.000 0.945 57 D CB 0.747 41.491 40.800 -0.094 0.000 1.152 57 D HN 0.167 nan 8.370 nan 0.000 0.451 58 F N 0.478 120.416 119.950 -0.019 0.000 2.471 58 F HA 0.219 4.748 4.527 0.003 0.000 0.353 58 F C 1.234 177.020 175.800 -0.023 0.000 1.113 58 F CA 0.168 58.157 58.000 -0.017 0.000 1.262 58 F CB 0.607 39.595 39.000 -0.020 0.000 1.146 58 F HN -0.086 nan 8.300 nan 0.000 0.578 59 R N 0.561 121.174 120.500 0.189 0.000 2.837 59 R HA 0.564 4.906 4.340 0.003 0.000 0.271 59 R C -1.426 174.926 176.300 0.086 0.000 0.993 59 R CA -0.998 55.159 56.100 0.095 0.000 0.931 59 R CB 1.823 32.158 30.300 0.057 0.000 1.206 59 R HN 0.348 nan 8.270 nan 0.000 0.474 60 V N 2.233 122.173 119.914 0.043 0.000 2.599 60 V HA 0.263 4.385 4.120 0.003 0.000 0.300 60 V C 1.291 177.418 176.094 0.056 0.000 1.034 60 V CA 1.951 64.270 62.300 0.031 0.000 1.115 60 V CB 0.741 32.573 31.823 0.015 0.000 0.934 60 V HN 1.048 nan 8.190 nan 0.000 0.485 61 G N 3.697 112.543 108.800 0.077 0.000 2.218 61 G HA2 -0.171 3.791 3.960 0.003 0.000 0.216 61 G HA3 -0.171 3.791 3.960 0.003 0.000 0.216 61 G C 0.054 175.106 174.900 0.254 0.000 0.994 61 G CA -0.056 45.113 45.100 0.116 0.000 0.637 61 G HN 0.646 nan 8.290 nan 0.000 0.505 62 E N 0.657 120.976 120.200 0.199 0.000 2.360 62 E HA 0.414 4.766 4.350 0.003 0.000 0.269 62 E C 0.537 177.195 176.600 0.096 0.000 1.022 62 E CA -0.657 55.859 56.400 0.194 0.000 0.887 62 E CB 0.744 30.557 29.700 0.189 0.000 0.990 62 E HN 0.217 nan 8.360 nan 0.000 0.426 63 R N 2.688 123.167 120.500 -0.035 0.000 2.351 63 R HA 0.092 4.433 4.340 0.003 0.000 0.318 63 R C -0.881 175.302 176.300 -0.195 0.000 1.055 63 R CA -0.034 55.797 56.100 -0.448 0.000 0.968 63 R CB -0.249 29.834 30.300 -0.361 0.000 0.974 63 R HN 0.364 nan 8.270 nan 0.000 0.439 64 V N 1.313 121.040 119.914 -0.311 0.000 3.102 64 V HA 0.743 4.865 4.120 0.003 0.000 0.312 64 V C -1.390 174.550 176.094 -0.257 0.000 1.135 64 V CA -1.301 60.925 62.300 -0.123 0.000 1.022 64 V CB 1.916 33.633 31.823 -0.176 0.000 1.056 64 V HN 0.694 nan 8.190 nan 0.000 0.436 65 W N 0.890 122.117 121.300 -0.122 0.000 2.362 65 W HA 0.715 5.376 4.660 0.001 0.000 0.316 65 W C -0.476 175.992 176.519 -0.086 0.000 1.024 65 W CA -0.763 56.526 57.345 -0.093 0.000 1.270 65 W CB 1.829 31.253 29.460 -0.060 0.000 1.273 65 W HN 0.529 nan 8.180 nan 0.000 0.424 66 V N 5.729 125.674 119.914 0.052 0.000 2.479 66 V HA -0.012 4.110 4.120 0.003 0.000 0.281 66 V C 0.633 176.775 176.094 0.080 0.000 1.031 66 V CA 0.005 62.323 62.300 0.029 0.000 1.038 66 V CB 0.270 32.089 31.823 -0.006 0.000 0.981 66 V HN 0.792 nan 8.190 nan 0.000 0.478 67 N N 3.881 122.623 118.700 0.069 0.000 2.828 67 N HA -0.235 4.507 4.740 0.003 0.000 0.248 67 N C 1.194 176.753 175.510 0.083 0.000 1.044 67 N CA 1.527 54.618 53.050 0.068 0.000 0.851 67 N CB -1.231 37.294 38.487 0.062 0.000 1.136 67 N HN 1.444 nan 8.380 nan 0.000 0.572 68 G N 0.327 109.202 108.800 0.125 0.000 2.179 68 G HA2 -0.370 3.592 3.960 0.003 0.000 0.260 68 G HA3 -0.370 3.592 3.960 0.003 0.000 0.260 68 G C 0.595 175.595 174.900 0.167 0.000 0.977 68 G CA 0.970 46.140 45.100 0.116 0.000 0.641 68 G HN 0.722 nan 8.290 nan 0.000 0.533 69 N N -0.674 118.178 118.700 0.254 0.000 2.129 69 N HA 0.096 4.838 4.740 0.003 0.000 0.222 69 N C 0.229 175.962 175.510 0.371 0.000 1.303 69 N CA 0.093 53.332 53.050 0.316 0.000 0.897 69 N CB 0.313 38.891 38.487 0.150 0.000 1.093 69 N HN 0.356 nan 8.380 nan 0.000 0.501 70 K N 2.941 123.476 120.400 0.225 0.000 2.347 70 K HA 0.392 4.714 4.320 0.003 0.000 0.262 70 K C -2.584 173.889 176.600 -0.213 0.000 1.052 70 K CA -1.713 54.587 56.287 0.022 0.000 0.946 70 K CB 1.971 34.473 32.500 0.004 0.000 1.220 70 K HN 0.141 nan 8.250 nan 0.000 0.450 71 P HA 0.164 nan 4.420 nan 0.000 0.275 71 P C -0.137 176.797 177.300 -0.611 0.000 1.227 71 P CA 0.065 62.508 63.100 -1.095 0.000 0.781 71 P CB 1.596 32.426 31.700 -1.450 0.000 0.906 72 G N 1.067 109.477 108.800 -0.651 0.000 2.427 72 G HA2 0.527 4.489 3.960 0.003 0.000 0.306 72 G HA3 0.527 4.489 3.960 0.003 0.000 0.306 72 G C -2.185 172.382 174.900 -0.554 0.000 1.280 72 G CA -0.628 44.228 45.100 -0.405 0.000 0.837 72 G HN 0.293 nan 8.290 nan 0.000 0.482 73 F N -0.068 119.777 119.950 -0.174 0.000 2.551 73 F HA 0.602 5.131 4.527 0.004 0.000 0.316 73 F C 0.542 176.232 175.800 -0.184 0.000 1.089 73 F CA -0.692 57.222 58.000 -0.143 0.000 0.915 73 F CB 2.183 41.120 39.000 -0.105 0.000 1.186 73 F HN 0.241 nan 8.300 nan 0.000 0.456 74 I N 3.436 124.016 120.570 0.017 0.000 2.533 74 I HA 0.065 4.237 4.170 0.003 0.000 0.284 74 I C 0.684 176.743 176.117 -0.098 0.000 1.109 74 I CA 0.246 61.490 61.300 -0.093 0.000 1.412 74 I CB 0.788 38.755 38.000 -0.054 0.000 1.396 74 I HN 0.636 nan 8.210 nan 0.000 0.543 75 Q N 5.371 125.008 119.800 -0.273 0.000 2.280 75 Q HA 0.266 4.608 4.340 0.003 0.000 0.244 75 Q C -0.529 175.441 176.000 -0.050 0.000 0.847 75 Q CA 0.290 55.956 55.803 -0.229 0.000 0.945 75 Q CB 1.398 29.858 28.738 -0.463 0.000 1.115 75 Q HN 0.617 nan 8.270 nan 0.000 0.513 76 F N 0.280 120.074 119.950 -0.260 0.000 2.591 76 F HA 0.553 5.082 4.527 0.003 0.000 0.309 76 F C -1.861 173.952 175.800 0.021 0.000 1.098 76 F CA -0.943 57.044 58.000 -0.021 0.000 0.937 76 F CB 1.425 40.517 39.000 0.153 0.000 1.250 76 F HN -0.201 nan 8.300 nan 0.000 0.447 77 L N 6.020 126.794 121.223 -0.747 0.000 2.568 77 L HA 0.719 5.061 4.340 0.003 0.000 0.262 77 L C -0.528 175.884 176.870 -0.762 0.000 0.980 77 L CA -0.123 54.390 54.840 -0.545 0.000 0.882 77 L CB 1.262 43.194 42.059 -0.212 0.000 1.198 77 L HN 0.988 nan 8.230 nan 0.000 0.425 78 G N 2.460 110.779 108.800 -0.801 0.000 2.348 78 G HA2 0.200 4.162 3.960 0.003 0.000 0.296 78 G HA3 0.200 4.162 3.960 0.003 0.000 0.296 78 G C -1.674 173.234 174.900 0.014 0.000 1.258 78 G CA -0.689 44.165 45.100 -0.409 0.000 0.868 78 G HN 0.335 nan 8.290 nan 0.000 0.488 79 E N 0.102 120.386 120.200 0.139 0.000 2.313 79 E HA 0.541 4.893 4.350 0.003 0.000 0.272 79 E C 0.061 176.781 176.600 0.199 0.000 1.038 79 E CA -0.190 56.317 56.400 0.178 0.000 0.863 79 E CB 1.574 31.336 29.700 0.104 0.000 1.060 79 E HN 0.661 nan 8.360 nan 0.000 0.402 80 T N -1.209 113.303 114.554 -0.071 0.000 2.888 80 T HA 0.212 4.564 4.350 0.003 0.000 0.288 80 T C 0.561 175.087 174.700 -0.291 0.000 1.063 80 T CA -0.768 61.070 62.100 -0.437 0.000 1.010 80 T CB 1.581 69.466 68.868 -1.638 0.000 1.214 80 T HN 0.379 nan 8.240 nan 0.000 0.533 81 Q N -0.577 119.130 119.800 -0.155 0.000 2.402 81 Q HA 0.161 4.503 4.340 0.003 0.000 0.206 81 Q C 1.319 177.276 176.000 -0.071 0.000 0.919 81 Q CA 0.514 56.292 55.803 -0.041 0.000 0.923 81 Q CB -0.157 28.621 28.738 0.068 0.000 1.048 81 Q HN 0.846 nan 8.270 nan 0.000 0.515 82 F N -1.324 118.541 119.950 -0.142 0.000 2.512 82 F HA 0.449 4.978 4.527 0.004 0.000 0.296 82 F C 0.445 176.141 175.800 -0.174 0.000 1.110 82 F CA -0.182 57.692 58.000 -0.209 0.000 1.446 82 F CB 0.128 38.917 39.000 -0.352 0.000 1.092 82 F HN -0.165 nan 8.300 nan 0.000 0.554 83 A N 0.463 123.126 122.820 -0.263 0.000 2.599 83 A HA 0.591 4.913 4.320 0.003 0.000 0.294 83 A C -2.939 174.750 177.584 0.175 0.000 1.055 83 A CA -1.366 50.719 52.037 0.080 0.000 0.683 83 A CB 0.370 19.582 19.000 0.354 0.000 1.278 83 A HN -0.045 nan 8.150 nan 0.000 0.412 84 P HA 0.518 nan 4.420 nan 0.000 0.274 84 P C 0.667 178.047 177.300 0.134 0.000 1.256 84 P CA 1.366 64.550 63.100 0.140 0.000 0.795 84 P CB 0.921 32.670 31.700 0.082 0.000 1.038 85 G N 0.278 109.094 108.800 0.027 0.000 2.725 85 G HA2 -0.182 3.780 3.960 0.003 0.000 0.220 85 G HA3 -0.182 3.780 3.960 0.003 0.000 0.220 85 G C -0.820 174.002 174.900 -0.129 0.000 1.357 85 G CA -0.375 44.672 45.100 -0.089 0.000 0.866 85 G HN 0.767 nan 8.290 nan 0.000 0.548 86 Q N -0.827 118.836 119.800 -0.228 0.000 2.286 86 Q HA 0.600 4.942 4.340 0.003 0.000 0.257 86 Q C -0.903 174.892 176.000 -0.341 0.000 0.941 86 Q CA -0.074 55.620 55.803 -0.181 0.000 0.912 86 Q CB 0.556 29.215 28.738 -0.133 0.000 1.192 86 Q HN 0.529 nan 8.270 nan 0.000 0.410 87 W N 2.270 123.595 121.300 0.042 0.000 2.819 87 W HA 0.717 5.379 4.660 0.002 0.000 0.337 87 W C -0.797 175.846 176.519 0.206 0.000 1.077 87 W CA -0.953 56.500 57.345 0.179 0.000 1.226 87 W CB 1.796 31.428 29.460 0.287 0.000 1.419 87 W HN 0.674 nan 8.180 nan 0.000 0.502 88 A N 1.764 124.851 122.820 0.446 0.000 2.288 88 A HA 0.768 5.090 4.320 0.003 0.000 0.320 88 A C -0.059 177.692 177.584 0.278 0.000 1.217 88 A CA -0.602 51.572 52.037 0.230 0.000 0.840 88 A CB 0.402 19.403 19.000 0.002 0.000 1.179 88 A HN 0.784 nan 8.150 nan 0.000 0.504 89 G N 1.735 110.639 108.800 0.173 0.000 2.347 89 G HA2 0.547 4.509 3.960 0.003 0.000 0.314 89 G HA3 0.547 4.509 3.960 0.003 0.000 0.314 89 G C -0.758 173.726 174.900 -0.693 0.000 1.126 89 G CA -0.227 44.656 45.100 -0.362 0.000 0.929 89 G HN 0.546 nan 8.290 nan 0.000 0.441 90 I N 1.845 122.100 120.570 -0.525 0.000 2.474 90 I HA 0.288 4.460 4.170 0.003 0.000 0.294 90 I C 0.026 176.021 176.117 -0.202 0.000 1.005 90 I CA -1.064 60.016 61.300 -0.367 0.000 1.113 90 I CB 2.324 40.209 38.000 -0.192 0.000 1.289 90 I HN 0.224 nan 8.210 nan 0.000 0.436 91 V N 7.500 127.335 119.914 -0.132 0.000 2.348 91 V HA 0.439 4.561 4.120 0.003 0.000 0.270 91 V C -0.066 176.052 176.094 0.041 0.000 1.037 91 V CA -0.359 61.992 62.300 0.084 0.000 0.872 91 V CB 0.470 32.373 31.823 0.133 0.000 1.002 91 V HN 0.534 nan 8.190 nan 0.000 0.464 92 L N 5.472 126.708 121.223 0.021 0.000 2.436 92 L HA 0.386 4.728 4.340 0.003 0.000 0.265 92 L C 1.216 178.079 176.870 -0.011 0.000 1.168 92 L CA -0.546 54.274 54.840 -0.034 0.000 0.815 92 L CB 0.575 42.610 42.059 -0.040 0.000 1.109 92 L HN 0.551 nan 8.230 nan 0.000 0.462 93 D N 0.259 120.627 120.400 -0.054 0.000 2.144 93 D HA -0.064 4.578 4.640 0.003 0.000 0.199 93 D C 0.331 176.622 176.300 -0.015 0.000 0.984 93 D CA 1.392 55.377 54.000 -0.026 0.000 0.834 93 D CB 0.261 41.017 40.800 -0.074 0.000 0.955 93 D HN 0.504 nan 8.370 nan 0.000 0.465 94 E N -0.406 119.778 120.200 -0.027 0.000 2.263 94 E HA 0.262 4.614 4.350 0.003 0.000 0.264 94 E C -2.316 174.279 176.600 -0.008 0.000 0.923 94 E CA -2.035 54.357 56.400 -0.013 0.000 0.802 94 E CB 2.430 32.122 29.700 -0.014 0.000 1.228 94 E HN -0.111 nan 8.360 nan 0.000 0.417 95 P HA 0.068 nan 4.420 nan 0.000 0.232 95 P C 0.162 177.461 177.300 -0.002 0.000 1.738 95 P CA 0.475 63.574 63.100 -0.002 0.000 0.948 95 P CB -0.842 30.857 31.700 -0.002 0.000 1.943 96 I N -3.074 117.495 120.570 -0.003 0.000 3.889 96 I HA 0.415 4.587 4.170 0.003 0.000 0.332 96 I C 0.659 176.777 176.117 0.003 0.000 1.493 96 I CA -0.645 60.655 61.300 0.000 0.000 1.158 96 I CB 0.458 38.459 38.000 0.002 0.000 1.117 96 I HN -0.122 nan 8.210 nan 0.000 0.411 97 G N 1.398 110.200 108.800 0.003 0.000 2.641 97 G HA2 0.423 4.385 3.960 0.003 0.000 0.239 97 G HA3 0.423 4.385 3.960 0.003 0.000 0.239 97 G C 0.295 175.197 174.900 0.004 0.000 1.402 97 G CA -0.498 44.606 45.100 0.008 0.000 1.046 97 G HN 0.231 nan 8.290 nan 0.000 0.565 98 K N -0.805 119.598 120.400 0.005 0.000 2.440 98 K HA 0.211 4.533 4.320 0.003 0.000 0.207 98 K C -0.175 176.413 176.600 -0.020 0.000 1.112 98 K CA 0.083 56.365 56.287 -0.008 0.000 1.036 98 K CB 0.644 33.138 32.500 -0.011 0.000 0.935 98 K HN 0.625 nan 8.250 nan 0.000 0.564 99 N N -1.020 117.670 118.700 -0.016 0.000 3.364 99 N HA 0.046 4.787 4.740 0.003 0.000 0.294 99 N C -1.066 174.397 175.510 -0.078 0.000 1.562 99 N CA -0.692 52.335 53.050 -0.039 0.000 0.862 99 N CB 0.359 38.840 38.487 -0.010 0.000 1.691 99 N HN -0.173 nan 8.380 nan 0.000 0.572 100 D N -2.570 117.754 120.400 -0.126 0.000 2.402 100 D HA 0.273 4.915 4.640 0.003 0.000 0.216 100 D C 0.922 176.991 176.300 -0.384 0.000 1.128 100 D CA 0.272 54.166 54.000 -0.178 0.000 0.833 100 D CB -0.275 40.451 40.800 -0.123 0.000 0.971 100 D HN 1.063 nan 8.370 nan 0.000 0.503 101 G N 0.201 108.662 108.800 -0.565 0.000 2.201 101 G HA2 -0.207 3.755 3.960 0.003 0.000 0.212 101 G HA3 -0.207 3.755 3.960 0.003 0.000 0.212 101 G C 0.243 174.932 174.900 -0.353 0.000 0.994 101 G CA 0.164 44.547 45.100 -1.196 0.000 0.644 101 G HN 0.842 nan 8.290 nan 0.000 0.508 102 S N -0.872 114.739 115.700 -0.149 0.000 2.568 102 S HA 0.860 5.332 4.470 0.003 0.000 0.302 102 S C -0.697 173.901 174.600 -0.002 0.000 1.082 102 S CA -0.429 57.733 58.200 -0.063 0.000 1.009 102 S CB 3.175 66.292 63.200 -0.138 0.000 1.069 102 S HN 1.146 nan 8.310 nan 0.000 0.500 103 V N 1.481 121.396 119.914 0.001 0.000 2.612 103 V HA 0.736 4.858 4.120 0.003 0.000 0.301 103 V C 0.463 176.537 176.094 -0.032 0.000 1.059 103 V CA -0.142 62.122 62.300 -0.060 0.000 0.886 103 V CB 0.722 32.419 31.823 -0.209 0.000 1.007 103 V HN 1.998 nan 8.190 nan 0.000 0.426 104 A N 3.738 126.521 122.820 -0.061 0.000 2.783 104 A HA 0.063 4.385 4.320 0.003 0.000 0.292 104 A C 1.825 179.375 177.584 -0.056 0.000 1.495 104 A CA 1.592 53.601 52.037 -0.048 0.000 0.787 104 A CB -1.519 17.468 19.000 -0.022 0.000 1.017 104 A HN 2.773 nan 8.150 nan 0.000 0.516 105 G N -3.818 104.936 108.800 -0.077 0.000 2.199 105 G HA2 -0.048 3.914 3.960 0.003 0.000 0.254 105 G HA3 -0.048 3.914 3.960 0.003 0.000 0.254 105 G C 0.381 175.198 174.900 -0.138 0.000 0.982 105 G CA 0.470 45.515 45.100 -0.091 0.000 0.632 105 G HN 1.904 nan 8.290 nan 0.000 0.529 106 V N 1.372 121.176 119.914 -0.184 0.000 2.385 106 V HA 0.542 4.664 4.120 0.003 0.000 0.269 106 V C 0.801 176.552 176.094 -0.571 0.000 1.043 106 V CA -0.537 61.550 62.300 -0.355 0.000 0.906 106 V CB 1.369 32.966 31.823 -0.377 0.000 0.995 106 V HN 0.447 nan 8.190 nan 0.000 0.467 107 R N 3.138 123.340 120.500 -0.496 0.000 2.221 107 R HA 0.354 4.696 4.340 0.003 0.000 0.327 107 R C -0.261 175.721 176.300 -0.530 0.000 1.033 107 R CA -0.132 55.716 56.100 -0.419 0.000 0.887 107 R CB 0.546 30.717 30.300 -0.214 0.000 1.057 107 R HN 0.731 nan 8.270 nan 0.000 0.455 108 Y N 4.367 124.611 120.300 -0.093 0.000 2.522 108 Y HA 0.194 4.746 4.550 0.003 0.000 0.277 108 Y C 0.115 176.092 175.900 0.129 0.000 1.104 108 Y CA 0.003 58.000 58.100 -0.172 0.000 1.260 108 Y CB 0.516 38.703 38.460 -0.454 0.000 1.151 108 Y HN 0.544 nan 8.280 nan 0.000 0.539 109 F N -1.803 118.207 119.950 0.099 0.000 2.779 109 F HA 0.652 5.180 4.527 0.003 0.000 0.316 109 F C -1.516 174.311 175.800 0.046 0.000 1.164 109 F CA -1.635 56.419 58.000 0.090 0.000 0.924 109 F CB 1.453 40.522 39.000 0.115 0.000 1.348 109 F HN -0.394 nan 8.300 nan 0.000 0.467 110 Q N 1.855 121.745 119.800 0.151 0.000 2.330 110 Q HA 0.705 5.047 4.340 0.003 0.000 0.269 110 Q C -1.060 174.986 176.000 0.076 0.000 1.022 110 Q CA -0.392 55.412 55.803 0.001 0.000 0.796 110 Q CB 1.775 30.528 28.738 0.025 0.000 1.271 110 Q HN 1.165 nan 8.270 nan 0.000 0.450 111 C N 0.587 119.869 119.300 -0.029 0.000 3.332 111 C HA 0.681 5.143 4.460 0.003 0.000 0.329 111 C C -0.493 174.485 174.990 -0.021 0.000 1.434 111 C CA -0.975 58.062 59.018 0.031 0.000 1.314 111 C CB 0.999 28.820 27.740 0.135 0.000 1.664 111 C HN 0.903 nan 8.230 nan 0.000 0.457 112 E N 2.511 122.711 120.200 0.001 0.000 2.390 112 E HA 0.327 4.679 4.350 0.003 0.000 0.261 112 E C -2.175 174.411 176.600 -0.024 0.000 1.076 112 E CA -1.019 55.374 56.400 -0.012 0.000 0.905 112 E CB 0.504 30.203 29.700 -0.001 0.000 0.984 112 E HN 0.538 nan 8.360 nan 0.000 0.427 113 P HA -0.115 nan 4.420 nan 0.000 0.263 113 P C -0.060 177.226 177.300 -0.023 0.000 1.175 113 P CA 0.243 63.322 63.100 -0.034 0.000 0.761 113 P CB 0.453 32.134 31.700 -0.031 0.000 0.794 114 L N 0.959 122.166 121.223 -0.027 0.000 4.696 114 L HA -0.231 4.111 4.340 0.003 0.000 0.425 114 L C 1.430 178.298 176.870 -0.004 0.000 1.115 114 L CA 1.554 56.384 54.840 -0.016 0.000 0.996 114 L CB -2.028 40.023 42.059 -0.013 0.000 2.077 114 L HN 0.515 nan 8.230 nan 0.000 0.792 115 K N -0.826 119.575 120.400 0.003 0.000 2.367 115 K HA 0.350 4.672 4.320 0.003 0.000 0.194 115 K C 1.184 177.822 176.600 0.062 0.000 1.027 115 K CA 0.636 56.939 56.287 0.026 0.000 1.075 115 K CB 0.493 33.014 32.500 0.036 0.000 0.845 115 K HN 0.381 nan 8.250 nan 0.000 0.529 116 G N 1.154 109.983 108.800 0.049 0.000 2.389 116 G HA2 0.613 4.575 3.960 0.003 0.000 0.328 116 G HA3 0.613 4.575 3.960 0.003 0.000 0.328 116 G C -1.201 173.731 174.900 0.052 0.000 1.133 116 G CA -0.413 44.754 45.100 0.112 0.000 0.891 116 G HN 0.112 nan 8.290 nan 0.000 0.485 117 I N 0.084 120.674 120.570 0.033 0.000 2.841 117 I HA 0.573 4.745 4.170 0.003 0.000 0.298 117 I C -1.633 174.422 176.117 -0.104 0.000 1.304 117 I CA -1.082 60.224 61.300 0.010 0.000 1.019 117 I CB 2.132 40.151 38.000 0.032 0.000 1.282 117 I HN 0.384 nan 8.210 nan 0.000 0.432 118 F N 4.487 124.517 119.950 0.133 0.000 2.482 118 F HA 0.701 5.230 4.527 0.003 0.000 0.331 118 F C 0.273 176.272 175.800 0.332 0.000 1.115 118 F CA -0.400 57.745 58.000 0.243 0.000 0.955 118 F CB 2.165 41.246 39.000 0.136 0.000 1.136 118 F HN 0.286 nan 8.300 nan 0.000 0.452 119 T N 2.368 117.300 114.554 0.631 0.000 2.821 119 T HA 0.429 4.781 4.350 0.003 0.000 0.306 119 T C -0.920 173.996 174.700 0.359 0.000 1.313 119 T CA -0.929 61.477 62.100 0.510 0.000 1.012 119 T CB 1.082 70.080 68.868 0.216 0.000 1.298 119 T HN 0.390 nan 8.240 nan 0.000 0.502 120 R N 2.806 123.340 120.500 0.057 0.000 2.491 120 R HA 0.234 4.576 4.340 0.003 0.000 0.283 120 R C -1.515 174.728 176.300 -0.094 0.000 1.072 120 R CA -1.964 54.018 56.100 -0.197 0.000 1.048 120 R CB 0.551 30.693 30.300 -0.263 0.000 0.983 120 R HN 0.546 nan 8.270 nan 0.000 0.450 121 P HA -0.171 nan 4.420 nan 0.000 0.218 121 P C 0.833 178.107 177.300 -0.044 0.000 1.146 121 P CA 1.369 64.399 63.100 -0.118 0.000 0.813 121 P CB 0.157 31.866 31.700 0.016 0.000 0.778 122 S N -0.968 114.740 115.700 0.013 0.000 2.515 122 S HA -0.013 4.459 4.470 0.003 0.000 0.231 122 S C 1.630 176.254 174.600 0.041 0.000 0.987 122 S CA 0.552 58.791 58.200 0.065 0.000 0.936 122 S CB -0.600 62.615 63.200 0.026 0.000 0.766 122 S HN 0.078 nan 8.310 nan 0.000 0.528 123 K N 0.879 121.275 120.400 -0.006 0.000 2.444 123 K HA 0.361 4.683 4.320 0.003 0.000 0.193 123 K C 0.272 176.866 176.600 -0.011 0.000 1.024 123 K CA 0.011 56.301 56.287 0.006 0.000 1.077 123 K CB -0.171 32.339 32.500 0.017 0.000 0.833 123 K HN 0.461 nan 8.250 nan 0.000 0.517 124 L N 1.432 122.603 121.223 -0.087 0.000 2.357 124 L HA 0.258 4.600 4.340 0.003 0.000 0.273 124 L C 0.490 177.392 176.870 0.054 0.000 1.080 124 L CA -0.508 54.236 54.840 -0.161 0.000 0.803 124 L CB 1.435 43.103 42.059 -0.651 0.000 1.174 124 L HN 0.004 nan 8.230 nan 0.000 0.443 125 T N -2.010 112.623 114.554 0.133 0.000 2.900 125 T HA 0.432 4.784 4.350 0.003 0.000 0.295 125 T C 0.563 175.437 174.700 0.290 0.000 1.044 125 T CA -0.963 61.269 62.100 0.221 0.000 0.995 125 T CB 2.105 71.038 68.868 0.109 0.000 1.072 125 T HN 0.502 nan 8.240 nan 0.000 0.473 126 R N 0.198 120.859 120.500 0.268 0.000 2.153 126 R HA 0.202 4.544 4.340 0.003 0.000 0.218 126 R C 0.613 177.035 176.300 0.203 0.000 1.072 126 R CA 0.634 56.886 56.100 0.253 0.000 0.990 126 R CB 0.127 30.525 30.300 0.164 0.000 0.889 126 R HN 0.515 nan 8.270 nan 0.000 0.452 127 K N 0.152 120.562 120.400 0.017 0.000 2.400 127 K HA 0.256 4.578 4.320 0.003 0.000 0.246 127 K C -1.062 175.144 176.600 -0.656 0.000 0.995 127 K CA -0.747 55.394 56.287 -0.244 0.000 0.840 127 K CB 2.982 35.385 32.500 -0.162 0.000 1.293 127 K HN -0.225 nan 8.250 nan 0.000 0.445 128 V N 2.089 121.321 119.914 -1.136 0.000 2.599 128 V HA -0.003 4.119 4.120 0.003 0.000 0.300 128 V C -0.840 174.937 176.094 -0.529 0.000 1.034 128 V CA 0.844 62.403 62.300 -1.235 0.000 1.115 128 V CB 0.544 31.523 31.823 -1.406 0.000 0.934 128 V HN 0.607 nan 8.190 nan 0.000 0.485 129 Q N 5.126 124.719 119.800 -0.345 0.000 2.292 129 Q HA 0.672 5.014 4.340 0.003 0.000 0.270 129 Q C -0.421 175.513 176.000 -0.110 0.000 1.024 129 Q CA -0.435 55.264 55.803 -0.173 0.000 0.768 129 Q CB 2.129 30.807 28.738 -0.101 0.000 1.250 129 Q HN 0.987 nan 8.270 nan 0.000 0.447 140 T N 1.782 116.348 114.554 0.019 0.000 2.809 140 T HA 0.769 5.121 4.350 0.003 0.000 0.284 140 T C -1.685 173.027 174.700 0.020 0.000 0.992 140 T CA -0.985 61.127 62.100 0.020 0.000 0.957 140 T CB 1.482 70.365 68.868 0.026 0.000 0.942 140 T HN 0.300 nan 8.240 nan 0.000 0.439 141 P HA 0.000 nan 4.420 nan 0.000 0.216 141 P CA 0.000 63.110 63.100 0.016 0.000 0.800 141 P CB 0.000 31.708 31.700 0.013 0.000 0.726