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 3i21_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 0.000 176.014 176.300 -0.477 0.000 1.140 1 M CA 0.000 55.150 55.300 -0.251 0.000 0.988 1 M CB 0.000 32.525 32.600 -0.125 0.000 1.302 2 R N 1.654 121.959 120.500 -0.325 0.000 2.561 2 R HA 0.112 4.452 4.340 -0.000 0.000 0.347 2 R C -1.092 174.876 176.300 -0.554 0.000 0.916 2 R CA 0.967 56.814 56.100 -0.422 0.000 1.063 2 R CB -0.691 29.445 30.300 -0.273 0.000 0.916 2 R HN 0.457 nan 8.270 nan 0.000 0.410 3 H N 2.577 121.414 119.070 -0.388 0.000 2.598 3 H HA 0.352 4.908 4.556 -0.000 0.000 0.371 3 H C -0.553 174.410 175.328 -0.607 0.000 1.468 3 H CA 0.481 56.336 56.048 -0.321 0.000 1.454 3 H CB 0.463 30.098 29.762 -0.212 0.000 1.579 3 H HN 0.517 nan 8.280 nan 0.000 0.611 4 Y N -1.701 118.697 120.300 0.165 0.000 2.741 4 Y HA 0.157 4.707 4.550 0.000 0.000 0.339 4 Y C -0.935 175.016 175.900 0.085 0.000 1.226 4 Y CA -1.018 57.143 58.100 0.101 0.000 1.072 4 Y CB 1.658 40.169 38.460 0.084 0.000 1.331 4 Y HN 0.638 nan 8.280 nan 0.000 0.453 5 E N 1.900 122.260 120.200 0.266 0.000 2.580 5 E HA 0.483 4.833 4.350 -0.000 0.000 0.248 5 E C -1.718 174.956 176.600 0.124 0.000 1.018 5 E CA -0.402 56.094 56.400 0.159 0.000 0.775 5 E CB 0.520 30.285 29.700 0.108 0.000 1.378 5 E HN 0.511 nan 8.360 nan 0.000 0.401 6 I N 2.724 123.375 120.570 0.134 0.000 2.638 6 I HA 0.185 4.355 4.170 -0.000 0.000 0.286 6 I C -0.121 176.014 176.117 0.030 0.000 1.088 6 I CA -0.275 61.091 61.300 0.110 0.000 1.397 6 I CB 1.567 39.706 38.000 0.232 0.000 1.414 6 I HN 0.317 nan 8.210 nan 0.000 0.566 7 V N 7.764 127.637 119.914 -0.067 0.000 2.735 7 V HA 0.455 4.575 4.120 -0.000 0.000 0.276 7 V C -1.090 174.814 176.094 -0.316 0.000 1.083 7 V CA -0.458 61.700 62.300 -0.238 0.000 0.923 7 V CB 0.395 32.113 31.823 -0.174 0.000 1.053 7 V HN 0.583 nan 8.190 nan 0.000 0.471 8 F N 4.547 124.366 119.950 -0.218 0.000 2.629 8 F HA 0.962 5.489 4.527 -0.000 0.000 0.386 8 F C -0.359 175.263 175.800 -0.296 0.000 1.135 8 F CA -1.613 56.196 58.000 -0.318 0.000 1.116 8 F CB 1.457 40.309 39.000 -0.246 0.000 1.426 8 F HN 0.362 nan 8.300 nan 0.000 0.501 9 M N 1.409 121.098 119.600 0.148 0.000 2.322 9 M HA 0.566 5.046 4.480 -0.000 0.000 0.286 9 M C -1.738 174.679 176.300 0.195 0.000 1.111 9 M CA -0.631 54.666 55.300 -0.006 0.000 0.941 9 M CB 2.589 35.017 32.600 -0.286 0.000 1.671 9 M HN 0.424 nan 8.290 nan 0.000 0.470 10 V N 0.151 120.220 119.914 0.257 0.000 2.815 10 V HA 0.383 4.503 4.120 -0.000 0.000 0.314 10 V C -0.529 175.709 176.094 0.241 0.000 1.064 10 V CA -0.832 61.627 62.300 0.265 0.000 0.952 10 V CB 1.905 33.925 31.823 0.328 0.000 1.020 10 V HN 0.852 nan 8.190 nan 0.000 0.439 11 H N 5.938 125.073 119.070 0.109 0.000 2.848 11 H HA 0.158 4.714 4.556 0.000 0.000 0.317 11 H C -1.382 173.997 175.328 0.085 0.000 1.046 11 H CA -1.380 54.715 56.048 0.079 0.000 1.470 11 H CB 1.527 31.317 29.762 0.047 0.000 1.483 11 H HN 0.417 nan 8.280 nan 0.000 0.548 12 P HA -0.262 nan 4.420 nan 0.000 0.218 12 P C 0.756 178.179 177.300 0.205 0.000 1.150 12 P CA 1.311 64.550 63.100 0.232 0.000 0.841 12 P CB 0.399 32.199 31.700 0.167 0.000 0.784 13 D N 0.056 120.622 120.400 0.278 0.000 2.160 13 D HA -0.181 4.459 4.640 -0.000 0.000 0.189 13 D C 1.732 178.035 176.300 0.006 0.000 1.003 13 D CA 1.340 55.346 54.000 0.010 0.000 0.846 13 D CB -0.657 39.958 40.800 -0.309 0.000 0.949 13 D HN 0.234 nan 8.370 nan 0.000 0.446 14 Q N -0.103 119.711 119.800 0.023 0.000 2.212 14 Q HA 0.161 4.501 4.340 -0.000 0.000 0.213 14 Q C 1.465 177.510 176.000 0.076 0.000 0.874 14 Q CA -0.050 55.773 55.803 0.033 0.000 0.965 14 Q CB 0.630 29.383 28.738 0.025 0.000 1.074 14 Q HN 0.099 nan 8.270 nan 0.000 0.473 15 S N 2.194 117.941 115.700 0.080 0.000 2.402 15 S HA -0.140 4.330 4.470 -0.000 0.000 0.233 15 S C 1.123 175.748 174.600 0.041 0.000 1.030 15 S CA 1.011 59.250 58.200 0.066 0.000 1.003 15 S CB 0.123 63.271 63.200 -0.087 0.000 0.813 15 S HN 0.455 nan 8.310 nan 0.000 0.477 16 E N 0.817 121.025 120.200 0.014 0.000 2.594 16 E HA 0.111 4.461 4.350 -0.000 0.000 0.300 16 E C 0.434 177.060 176.600 0.044 0.000 1.568 16 E CA 0.048 56.460 56.400 0.020 0.000 1.811 16 E CB -0.020 29.680 29.700 0.001 0.000 1.458 16 E HN 0.600 nan 8.360 nan 0.000 0.470 17 Q N -0.778 119.071 119.800 0.081 0.000 2.286 17 Q HA 0.086 4.426 4.340 -0.000 0.000 0.243 17 Q C 1.694 177.730 176.000 0.060 0.000 0.752 17 Q CA 0.141 55.975 55.803 0.051 0.000 0.950 17 Q CB 0.576 29.335 28.738 0.036 0.000 1.253 17 Q HN 0.161 nan 8.270 nan 0.000 0.492 18 V N 3.146 123.157 119.914 0.161 0.000 2.277 18 V HA -0.270 3.850 4.120 -0.000 0.000 0.253 18 V C -0.956 175.198 176.094 0.099 0.000 1.067 18 V CA 2.727 65.140 62.300 0.188 0.000 1.047 18 V CB -1.311 30.732 31.823 0.367 0.000 0.649 18 V HN 0.336 nan 8.190 nan 0.000 0.447 19 P HA -0.142 nan 4.420 nan 0.000 0.215 19 P C 1.688 178.983 177.300 -0.009 0.000 1.153 19 P CA 2.197 65.334 63.100 0.060 0.000 0.853 19 P CB -0.327 31.416 31.700 0.072 0.000 0.788 20 G N -0.590 108.194 108.800 -0.026 0.000 2.484 20 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 20 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 20 G C 1.504 176.304 174.900 -0.167 0.000 1.130 20 G CA 0.457 45.514 45.100 -0.071 0.000 0.784 20 G HN 0.226 nan 8.290 nan 0.000 0.543 21 M N 0.080 119.552 119.600 -0.214 0.000 2.388 21 M HA 0.208 4.688 4.480 -0.000 0.000 0.265 21 M C 2.175 178.077 176.300 -0.662 0.000 1.088 21 M CA 0.360 55.354 55.300 -0.510 0.000 1.134 21 M CB -0.026 32.336 32.600 -0.396 0.000 1.384 21 M HN 0.040 nan 8.290 nan 0.000 0.447 22 I N 1.560 121.986 120.570 -0.239 0.000 2.113 22 I HA -0.272 3.898 4.170 -0.000 0.000 0.238 22 I C 2.505 178.560 176.117 -0.104 0.000 1.070 22 I CA 2.044 63.292 61.300 -0.086 0.000 1.332 22 I CB -1.381 36.636 38.000 0.028 0.000 1.044 22 I HN 0.458 nan 8.210 nan 0.000 0.402 23 E N 1.071 121.212 120.200 -0.098 0.000 2.118 23 E HA -0.283 4.067 4.350 -0.000 0.000 0.195 23 E C 2.324 178.872 176.600 -0.086 0.000 0.992 23 E CA 1.282 57.643 56.400 -0.064 0.000 0.804 23 E CB -0.549 29.121 29.700 -0.050 0.000 0.741 23 E HN 0.379 nan 8.360 nan 0.000 0.458 24 R N -0.322 120.051 120.500 -0.211 0.000 2.120 24 R HA -0.119 4.221 4.340 -0.000 0.000 0.234 24 R C 1.665 177.977 176.300 0.021 0.000 1.123 24 R CA 1.744 57.732 56.100 -0.187 0.000 0.975 24 R CB -0.072 30.002 30.300 -0.377 0.000 0.866 24 R HN 0.444 nan 8.270 nan 0.000 0.446 25 Y N -1.659 118.629 120.300 -0.020 0.000 2.441 25 Y HA -0.025 4.525 4.550 0.000 0.000 0.288 25 Y C 2.687 178.598 175.900 0.017 0.000 1.118 25 Y CA 0.403 58.495 58.100 -0.013 0.000 1.215 25 Y CB -0.034 38.423 38.460 -0.005 0.000 1.118 25 Y HN 0.190 nan 8.280 nan 0.000 0.547 26 T N -0.654 113.997 114.554 0.162 0.000 2.684 26 T HA -0.209 4.141 4.350 -0.000 0.000 0.267 26 T C 1.791 176.536 174.700 0.075 0.000 1.036 26 T CA 1.143 63.306 62.100 0.105 0.000 1.148 26 T CB -0.608 68.301 68.868 0.068 0.000 0.863 26 T HN 0.268 nan 8.240 nan 0.000 0.436 27 A N 0.452 123.305 122.820 0.056 0.000 2.276 27 A HA 0.748 5.068 4.320 -0.000 0.000 0.212 27 A C 2.169 179.784 177.584 0.051 0.000 1.230 27 A CA 0.682 52.743 52.037 0.039 0.000 0.844 27 A CB -0.821 18.190 19.000 0.018 0.000 0.860 27 A HN 0.743 nan 8.150 nan 0.000 0.486 28 A N -0.968 121.901 122.820 0.082 0.000 2.026 28 A HA 0.389 4.709 4.320 -0.000 0.000 0.201 28 A C 1.589 179.207 177.584 0.057 0.000 1.318 28 A CA 0.511 52.592 52.037 0.073 0.000 0.857 28 A CB -0.134 18.934 19.000 0.113 0.000 0.939 28 A HN 0.309 nan 8.150 nan 0.000 0.476 29 I N 0.094 120.710 120.570 0.076 0.000 2.260 29 I HA -0.089 4.081 4.170 -0.000 0.000 0.237 29 I C 2.332 178.484 176.117 0.058 0.000 1.075 29 I CA 2.051 63.393 61.300 0.070 0.000 1.376 29 I CB -0.671 37.386 38.000 0.096 0.000 1.107 29 I HN 0.177 nan 8.210 nan 0.000 0.420 30 T N 0.187 114.774 114.554 0.056 0.000 2.962 30 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 30 T C 1.712 176.431 174.700 0.031 0.000 1.088 30 T CA 1.188 63.311 62.100 0.039 0.000 1.127 30 T CB -0.649 68.238 68.868 0.032 0.000 0.883 30 T HN 0.517 nan 8.240 nan 0.000 0.493 31 G N 0.264 109.085 108.800 0.036 0.000 2.956 31 G HA2 0.344 4.304 3.960 -0.000 0.000 0.207 31 G HA3 0.344 4.304 3.960 -0.000 0.000 0.207 31 G C 0.714 175.627 174.900 0.023 0.000 1.162 31 G CA 0.429 45.545 45.100 0.027 0.000 0.796 31 G HN 0.552 nan 8.290 nan 0.000 0.527 32 A N -0.111 122.725 122.820 0.026 0.000 2.524 32 A HA 0.548 4.868 4.320 -0.000 0.000 0.267 32 A C 0.140 177.739 177.584 0.025 0.000 0.881 32 A CA -0.187 51.864 52.037 0.022 0.000 1.077 32 A CB 0.291 19.303 19.000 0.020 0.000 1.220 32 A HN 0.103 nan 8.150 nan 0.000 0.488 33 E N -0.742 119.474 120.200 0.026 0.000 2.689 33 E HA -0.048 4.302 4.350 -0.000 0.000 0.165 33 E C 0.035 176.657 176.600 0.036 0.000 1.609 33 E CA 1.476 57.892 56.400 0.026 0.000 0.674 33 E CB -1.374 28.337 29.700 0.020 0.000 1.103 33 E HN 1.422 nan 8.360 nan 0.000 0.373 34 G N 1.680 110.508 108.800 0.046 0.000 2.684 34 G HA2 0.449 4.409 3.960 -0.000 0.000 0.289 34 G HA3 0.449 4.409 3.960 -0.000 0.000 0.289 34 G C -0.824 174.121 174.900 0.074 0.000 1.416 34 G CA -1.092 44.047 45.100 0.065 0.000 1.235 34 G HN 0.051 nan 8.290 nan 0.000 0.576 35 K N 3.026 123.483 120.400 0.096 0.000 2.127 35 K HA 0.190 4.510 4.320 -0.000 0.000 0.261 35 K C 0.335 177.016 176.600 0.134 0.000 1.129 35 K CA -0.238 56.090 56.287 0.070 0.000 0.993 35 K CB 0.842 33.380 32.500 0.063 0.000 1.410 35 K HN 0.447 nan 8.250 nan 0.000 0.380 36 I N 3.588 124.207 120.570 0.082 0.000 2.705 36 I HA -0.082 4.088 4.170 -0.000 0.000 0.291 36 I C 0.926 177.079 176.117 0.060 0.000 1.146 36 I CA 0.027 61.392 61.300 0.109 0.000 1.383 36 I CB -0.287 37.766 38.000 0.089 0.000 1.454 36 I HN 0.527 nan 8.210 nan 0.000 0.581 37 H N 5.006 124.095 119.070 0.033 0.000 2.563 37 H HA 0.008 4.564 4.556 0.000 0.000 0.272 37 H C 0.403 175.732 175.328 0.001 0.000 1.005 37 H CA 0.409 56.459 56.048 0.003 0.000 1.171 37 H CB -0.013 29.726 29.762 -0.040 0.000 1.351 37 H HN 0.641 nan 8.280 nan 0.000 0.602 38 R N -1.447 119.111 120.500 0.098 0.000 2.789 38 R HA 0.476 4.816 4.340 -0.000 0.000 0.279 38 R C -2.438 173.897 176.300 0.059 0.000 1.010 38 R CA -1.166 54.970 56.100 0.060 0.000 0.855 38 R CB 1.030 31.361 30.300 0.052 0.000 1.312 38 R HN -0.006 nan 8.270 nan 0.000 0.479 39 L N -0.725 120.522 121.223 0.040 0.000 3.077 39 L HA 0.602 4.942 4.340 -0.000 0.000 0.254 39 L C -1.763 175.114 176.870 0.011 0.000 0.959 39 L CA -0.185 54.681 54.840 0.044 0.000 1.030 39 L CB 2.193 44.289 42.059 0.061 0.000 1.679 39 L HN 0.838 nan 8.230 nan 0.000 0.468 40 E N 2.245 122.446 120.200 0.001 0.000 2.429 40 E HA 0.506 4.856 4.350 -0.000 0.000 0.276 40 E C -1.776 174.799 176.600 -0.042 0.000 0.953 40 E CA -0.596 55.771 56.400 -0.055 0.000 0.787 40 E CB 2.466 32.083 29.700 -0.139 0.000 1.307 40 E HN 0.563 nan 8.360 nan 0.000 0.458 41 D N 0.504 120.860 120.400 -0.074 0.000 2.420 41 D HA 0.188 4.828 4.640 -0.000 0.000 0.255 41 D C 0.023 176.321 176.300 -0.004 0.000 1.185 41 D CA -0.479 53.506 54.000 -0.024 0.000 0.904 41 D CB 0.095 40.897 40.800 0.003 0.000 1.102 41 D HN 0.361 nan 8.370 nan 0.000 0.534 42 W N 3.555 124.835 121.300 -0.034 0.000 2.341 42 W HA 0.056 4.716 4.660 -0.000 0.000 0.283 42 W C 1.581 178.121 176.519 0.034 0.000 1.215 42 W CA 1.589 58.933 57.345 -0.000 0.000 1.211 42 W CB -0.110 29.364 29.460 0.023 0.000 1.131 42 W HN 0.692 nan 8.180 nan 0.000 0.552 43 G N 0.470 109.444 108.800 0.290 0.000 2.764 43 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.686 43 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.686 43 G C -0.041 175.117 174.900 0.429 0.000 1.258 43 G CA -0.672 44.676 45.100 0.415 0.000 0.846 43 G HN 0.219 nan 8.290 nan 0.000 0.596 44 R N 2.068 122.880 120.500 0.520 0.000 3.209 44 R HA -0.030 4.310 4.340 -0.000 0.000 0.307 44 R C 0.848 177.222 176.300 0.124 0.000 0.723 44 R CA 1.008 57.279 56.100 0.284 0.000 1.087 44 R CB -0.108 30.244 30.300 0.086 0.000 0.904 44 R HN 0.719 nan 8.270 nan 0.000 0.383 45 R N 2.075 122.588 120.500 0.022 0.000 2.730 45 R HA 0.170 4.510 4.340 -0.000 0.000 0.228 45 R C -0.648 175.558 176.300 -0.156 0.000 1.312 45 R CA -0.664 55.327 56.100 -0.181 0.000 1.093 45 R CB 0.675 30.578 30.300 -0.662 0.000 1.583 45 R HN 0.542 nan 8.270 nan 0.000 0.535 46 Q N 0.754 120.434 119.800 -0.200 0.000 2.274 46 Q HA 0.392 4.732 4.340 -0.000 0.000 0.260 46 Q C -1.125 174.784 176.000 -0.152 0.000 0.974 46 Q CA -0.412 55.320 55.803 -0.119 0.000 0.876 46 Q CB 1.476 30.169 28.738 -0.075 0.000 1.297 46 Q HN 0.492 nan 8.270 nan 0.000 0.446 47 L N 1.399 122.576 121.223 -0.076 0.000 2.472 47 L HA 0.696 5.036 4.340 -0.000 0.000 0.256 47 L C 0.445 177.274 176.870 -0.069 0.000 1.111 47 L CA -0.061 54.723 54.840 -0.092 0.000 0.800 47 L CB 0.723 42.719 42.059 -0.104 0.000 1.286 47 L HN 0.888 nan 8.230 nan 0.000 0.479 48 A N -0.677 122.084 122.820 -0.099 0.000 2.009 48 A HA 0.223 4.543 4.320 -0.000 0.000 0.197 48 A C -0.126 177.526 177.584 0.113 0.000 1.471 48 A CA 0.202 52.251 52.037 0.021 0.000 0.973 48 A CB 0.367 19.422 19.000 0.091 0.000 1.020 48 A HN 0.660 nan 8.150 nan 0.000 0.476 49 Y N -1.478 118.836 120.300 0.022 0.000 2.581 49 Y HA 0.737 5.287 4.550 -0.000 0.000 0.345 49 Y C -3.031 172.869 175.900 0.001 0.000 1.036 49 Y CA -3.522 54.589 58.100 0.018 0.000 1.042 49 Y CB 0.585 39.047 38.460 0.004 0.000 1.289 49 Y HN -0.094 nan 8.280 nan 0.000 0.471 50 P HA 0.226 nan 4.420 nan 0.000 0.269 50 P C -0.653 176.655 177.300 0.013 0.000 1.263 50 P CA 0.444 63.539 63.100 -0.008 0.000 0.813 50 P CB 0.379 32.107 31.700 0.048 0.000 0.868 51 I N 2.884 123.383 120.570 -0.117 0.000 2.313 51 I HA 0.152 4.322 4.170 -0.000 0.000 0.286 51 I C 0.080 176.142 176.117 -0.092 0.000 1.091 51 I CA -0.745 60.517 61.300 -0.064 0.000 1.216 51 I CB -0.432 37.499 38.000 -0.116 0.000 1.434 51 I HN 0.235 nan 8.210 nan 0.000 0.487 52 N N 6.025 124.695 118.700 -0.049 0.000 2.641 52 N HA -0.222 4.518 4.740 -0.000 0.000 0.267 52 N C 0.916 176.369 175.510 -0.096 0.000 1.087 52 N CA 0.619 53.641 53.050 -0.047 0.000 0.731 52 N CB -0.466 38.006 38.487 -0.025 0.000 0.886 52 N HN 0.749 nan 8.380 nan 0.000 0.547 53 K N -1.832 118.495 120.400 -0.121 0.000 6.035 53 K HA -0.257 4.063 4.320 -0.000 0.000 0.451 53 K C 0.401 176.693 176.600 -0.513 0.000 0.399 53 K CA 1.266 57.440 56.287 -0.187 0.000 1.899 53 K CB -1.019 31.443 32.500 -0.064 0.000 0.814 53 K HN 0.483 nan 8.250 nan 0.000 0.694 54 L N 1.861 122.839 121.223 -0.408 0.000 2.558 54 L HA -0.172 4.168 4.340 -0.000 0.000 0.301 54 L C 1.582 178.034 176.870 -0.697 0.000 1.267 54 L CA 1.594 56.147 54.840 -0.478 0.000 0.854 54 L CB -0.114 41.720 42.059 -0.376 0.000 1.103 54 L HN 0.417 nan 8.230 nan 0.000 0.522 55 H N 1.067 120.071 119.070 -0.111 0.000 3.540 55 H HA 0.263 4.819 4.556 -0.000 0.000 0.259 55 H C -0.180 175.105 175.328 -0.071 0.000 1.197 55 H CA -0.160 55.840 56.048 -0.081 0.000 1.136 55 H CB 1.166 30.896 29.762 -0.053 0.000 1.605 55 H HN 0.427 nan 8.280 nan 0.000 0.657 56 K N 0.703 121.104 120.400 0.003 0.000 2.495 56 K HA 0.797 5.117 4.320 -0.000 0.000 0.268 56 K C -1.275 175.354 176.600 0.049 0.000 1.008 56 K CA -0.639 55.663 56.287 0.025 0.000 0.882 56 K CB 3.161 35.685 32.500 0.040 0.000 1.443 56 K HN 0.130 nan 8.250 nan 0.000 0.447 57 A N 0.755 123.676 122.820 0.169 0.000 2.547 57 A HA 0.320 4.640 4.320 -0.000 0.000 0.300 57 A C -1.939 175.924 177.584 0.465 0.000 1.061 57 A CA -0.685 51.519 52.037 0.278 0.000 0.808 57 A CB 0.505 19.665 19.000 0.267 0.000 1.304 57 A HN 0.700 nan 8.150 nan 0.000 0.393 58 H N 2.457 121.688 119.070 0.268 0.000 3.289 58 H HA 0.380 4.936 4.556 0.000 0.000 0.248 58 H C -0.769 174.755 175.328 0.328 0.000 1.175 58 H CA 0.564 56.780 56.048 0.280 0.000 1.496 58 H CB -0.605 29.297 29.762 0.234 0.000 1.571 58 H HN 0.438 nan 8.280 nan 0.000 0.495 59 Y N 2.947 123.267 120.300 0.033 0.000 2.346 59 Y HA 0.272 4.822 4.550 -0.000 0.000 0.330 59 Y C 0.258 176.046 175.900 -0.187 0.000 1.178 59 Y CA -0.358 57.673 58.100 -0.115 0.000 1.331 59 Y CB 0.925 39.292 38.460 -0.156 0.000 1.253 59 Y HN 0.277 nan 8.280 nan 0.000 0.529 60 V N 5.354 125.091 119.914 -0.295 0.000 2.532 60 V HA 0.158 4.278 4.120 -0.000 0.000 0.294 60 V C -0.677 175.274 176.094 -0.238 0.000 1.036 60 V CA -1.009 61.090 62.300 -0.336 0.000 0.876 60 V CB 1.739 33.138 31.823 -0.707 0.000 1.012 60 V HN 0.521 nan 8.190 nan 0.000 0.432 61 L N 4.544 125.831 121.223 0.106 0.000 2.397 61 L HA 0.420 4.760 4.340 -0.000 0.000 0.271 61 L C 0.286 177.188 176.870 0.053 0.000 1.148 61 L CA 0.688 55.602 54.840 0.123 0.000 0.825 61 L CB 1.520 43.720 42.059 0.234 0.000 1.117 61 L HN 0.877 nan 8.230 nan 0.000 0.456 62 M N 2.957 122.600 119.600 0.072 0.000 3.033 62 M HA 0.313 4.793 4.480 -0.000 0.000 0.185 62 M C -0.608 175.765 176.300 0.123 0.000 1.978 62 M CA 0.253 55.623 55.300 0.118 0.000 1.443 62 M CB 0.216 32.923 32.600 0.178 0.000 1.152 62 M HN 0.683 nan 8.290 nan 0.000 0.605 63 N N 0.249 119.031 118.700 0.136 0.000 2.394 63 N HA -0.055 4.685 4.740 -0.000 0.000 0.288 63 N C -0.917 174.690 175.510 0.162 0.000 1.501 63 N CA 0.794 53.927 53.050 0.138 0.000 0.707 63 N CB -1.170 37.372 38.487 0.093 0.000 0.936 63 N HN 0.474 nan 8.380 nan 0.000 0.475 64 V N -1.080 118.959 119.914 0.209 0.000 3.139 64 V HA 0.732 4.852 4.120 -0.000 0.000 0.310 64 V C 0.507 176.755 176.094 0.256 0.000 1.260 64 V CA -0.476 61.954 62.300 0.218 0.000 1.064 64 V CB 2.356 34.303 31.823 0.206 0.000 1.160 64 V HN 0.543 nan 8.190 nan 0.000 0.470 65 E N -0.030 120.308 120.200 0.230 0.000 2.887 65 E HA 0.523 4.873 4.350 -0.000 0.000 0.206 65 E C 0.391 177.083 176.600 0.153 0.000 0.983 65 E CA -0.137 56.369 56.400 0.176 0.000 1.141 65 E CB 0.658 30.462 29.700 0.174 0.000 1.061 65 E HN 1.130 nan 8.360 nan 0.000 0.468 66 A N 2.989 125.953 122.820 0.239 0.000 2.573 66 A HA 0.072 4.392 4.320 -0.000 0.000 0.250 66 A C -2.141 175.566 177.584 0.205 0.000 1.049 66 A CA -0.705 51.447 52.037 0.192 0.000 0.767 66 A CB -0.298 18.794 19.000 0.154 0.000 0.965 66 A HN 0.152 nan 8.150 nan 0.000 0.514 67 P HA -0.073 nan 4.420 nan 0.000 0.260 67 P C 1.070 178.435 177.300 0.109 0.000 1.207 67 P CA 0.083 63.234 63.100 0.087 0.000 0.780 67 P CB 0.709 32.436 31.700 0.045 0.000 0.789 68 Q N 5.071 124.970 119.800 0.164 0.000 2.277 68 Q HA -0.330 4.010 4.340 -0.000 0.000 0.222 68 Q C 1.039 177.073 176.000 0.057 0.000 1.083 68 Q CA 2.456 58.352 55.803 0.156 0.000 0.964 68 Q CB -1.777 27.034 28.738 0.121 0.000 1.088 68 Q HN 0.545 nan 8.270 nan 0.000 0.477 69 E N 0.591 120.812 120.200 0.036 0.000 2.273 69 E HA -0.132 4.218 4.350 -0.000 0.000 0.198 69 E C 2.089 178.682 176.600 -0.011 0.000 1.002 69 E CA 1.776 58.181 56.400 0.008 0.000 0.828 69 E CB -0.250 29.454 29.700 0.007 0.000 0.747 69 E HN 0.636 nan 8.360 nan 0.000 0.491 70 V N -2.015 117.895 119.914 -0.006 0.000 3.431 70 V HA 0.036 4.156 4.120 -0.000 0.000 0.253 70 V C 2.015 178.070 176.094 -0.065 0.000 1.184 70 V CA 0.165 62.448 62.300 -0.029 0.000 1.104 70 V CB -0.064 31.754 31.823 -0.008 0.000 0.799 70 V HN 0.040 nan 8.190 nan 0.000 0.462 71 I N 3.582 124.103 120.570 -0.082 0.000 2.286 71 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 71 I C 1.874 177.892 176.117 -0.165 0.000 1.115 71 I CA 2.118 63.300 61.300 -0.196 0.000 1.392 71 I CB -0.465 37.238 38.000 -0.495 0.000 1.065 71 I HN 0.468 nan 8.210 nan 0.000 0.418 72 D N -0.326 120.005 120.400 -0.114 0.000 2.178 72 D HA -0.174 4.466 4.640 -0.000 0.000 0.202 72 D C 2.005 178.260 176.300 -0.075 0.000 0.974 72 D CA 0.648 54.602 54.000 -0.077 0.000 0.841 72 D CB -0.277 40.494 40.800 -0.049 0.000 0.953 72 D HN 0.274 nan 8.370 nan 0.000 0.478 73 E N 0.478 120.624 120.200 -0.091 0.000 2.049 73 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 73 E C 2.016 178.513 176.600 -0.172 0.000 1.007 73 E CA 0.626 56.956 56.400 -0.116 0.000 0.809 73 E CB -0.425 29.209 29.700 -0.109 0.000 0.749 73 E HN 0.245 nan 8.360 nan 0.000 0.450 74 L N 1.746 122.843 121.223 -0.209 0.000 2.042 74 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 74 L C 2.226 179.014 176.870 -0.137 0.000 1.076 74 L CA 1.725 56.361 54.840 -0.340 0.000 0.749 74 L CB -0.475 41.425 42.059 -0.265 0.000 0.893 74 L HN 0.085 nan 8.230 nan 0.000 0.432 75 E N -0.618 119.606 120.200 0.040 0.000 2.013 75 E HA -0.290 4.060 4.350 -0.000 0.000 0.202 75 E C 2.068 178.760 176.600 0.154 0.000 1.018 75 E CA 2.542 59.042 56.400 0.166 0.000 0.834 75 E CB -0.544 29.182 29.700 0.043 0.000 0.770 75 E HN 0.703 nan 8.360 nan 0.000 0.459 76 T N -1.248 113.335 114.554 0.048 0.000 2.759 76 T HA -0.153 4.197 4.350 -0.000 0.000 0.269 76 T C 2.049 176.793 174.700 0.074 0.000 1.042 76 T CA 2.057 64.197 62.100 0.066 0.000 1.140 76 T CB -0.786 68.074 68.868 -0.013 0.000 0.864 76 T HN -0.011 nan 8.240 nan 0.000 0.455 77 T N 1.211 115.718 114.554 -0.078 0.000 2.803 77 T HA 0.020 4.370 4.350 -0.000 0.000 0.269 77 T C 1.341 175.973 174.700 -0.113 0.000 1.052 77 T CA 1.219 63.227 62.100 -0.153 0.000 1.136 77 T CB -0.578 68.081 68.868 -0.349 0.000 0.864 77 T HN 0.408 nan 8.240 nan 0.000 0.467 78 F N 1.577 121.508 119.950 -0.032 0.000 2.146 78 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 78 F C 2.434 178.248 175.800 0.023 0.000 1.096 78 F CA 0.927 58.908 58.000 -0.032 0.000 1.275 78 F CB -0.371 38.598 39.000 -0.051 0.000 1.008 78 F HN 0.009 nan 8.300 nan 0.000 0.480 79 R N -1.267 119.388 120.500 0.259 0.000 2.193 79 R HA -0.121 4.219 4.340 -0.000 0.000 0.229 79 R C 0.913 177.235 176.300 0.038 0.000 1.110 79 R CA 1.009 57.196 56.100 0.146 0.000 0.988 79 R CB -0.445 29.958 30.300 0.171 0.000 0.871 79 R HN 0.203 nan 8.270 nan 0.000 0.458 80 F N -0.104 119.855 119.950 0.015 0.000 2.684 80 F HA 0.215 4.742 4.527 -0.000 0.000 0.298 80 F C 0.149 175.946 175.800 -0.006 0.000 1.120 80 F CA -0.380 57.619 58.000 -0.002 0.000 1.332 80 F CB 0.247 39.237 39.000 -0.017 0.000 0.986 80 F HN -0.082 nan 8.300 nan 0.000 0.524 81 N N 0.604 119.372 118.700 0.113 0.000 2.746 81 N HA -0.003 4.737 4.740 -0.000 0.000 0.250 81 N C 0.682 176.223 175.510 0.051 0.000 1.146 81 N CA -0.014 53.077 53.050 0.067 0.000 0.828 81 N CB 0.330 38.843 38.487 0.043 0.000 1.158 81 N HN 0.048 nan 8.380 nan 0.000 0.519 82 D N 2.501 122.914 120.400 0.021 0.000 2.271 82 D HA -0.168 4.472 4.640 -0.000 0.000 0.207 82 D C 1.649 177.974 176.300 0.041 0.000 0.983 82 D CA 0.760 54.767 54.000 0.011 0.000 0.878 82 D CB 0.365 41.157 40.800 -0.013 0.000 0.920 82 D HN 0.690 nan 8.370 nan 0.000 0.479 83 A N 0.443 123.291 122.820 0.047 0.000 1.948 83 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 83 A C 1.619 179.274 177.584 0.118 0.000 1.177 83 A CA 0.778 52.859 52.037 0.073 0.000 0.636 83 A CB -0.461 18.575 19.000 0.060 0.000 0.815 83 A HN 0.188 nan 8.150 nan 0.000 0.449 84 V N 0.141 120.122 119.914 0.111 0.000 3.319 84 V HA 0.323 4.443 4.120 -0.000 0.000 0.303 84 V C 0.881 177.031 176.094 0.094 0.000 1.094 84 V CA 0.618 62.999 62.300 0.135 0.000 1.106 84 V CB 1.138 33.077 31.823 0.194 0.000 1.099 84 V HN 0.514 nan 8.190 nan 0.000 0.476 85 I N 0.859 121.466 120.570 0.062 0.000 3.078 85 I HA 0.483 4.653 4.170 -0.000 0.000 0.286 85 I C 0.365 176.467 176.117 -0.025 0.000 0.586 85 I CA -0.830 60.479 61.300 0.016 0.000 3.050 85 I CB 0.221 38.220 38.000 -0.002 0.000 1.530 85 I HN 0.237 nan 8.210 nan 0.000 0.533 86 R N 2.922 123.384 120.500 -0.063 0.000 2.296 86 R HA 0.357 4.697 4.340 -0.000 0.000 0.323 86 R C -0.750 175.452 176.300 -0.163 0.000 1.067 86 R CA 0.047 56.088 56.100 -0.098 0.000 0.946 86 R CB 0.726 30.970 30.300 -0.093 0.000 0.991 86 R HN 0.676 nan 8.270 nan 0.000 0.448 87 S N 3.190 118.762 115.700 -0.213 0.000 2.566 87 S HA 0.736 5.206 4.470 -0.000 0.000 0.298 87 S C -0.381 174.044 174.600 -0.293 0.000 1.083 87 S CA -0.940 57.032 58.200 -0.380 0.000 0.978 87 S CB 2.595 65.299 63.200 -0.827 0.000 1.073 87 S HN 0.624 nan 8.310 nan 0.000 0.491 88 M N 2.146 121.578 119.600 -0.280 0.000 2.520 88 M HA 0.663 5.143 4.480 -0.000 0.000 0.280 88 M C -2.231 173.999 176.300 -0.116 0.000 1.232 88 M CA -0.690 54.513 55.300 -0.162 0.000 0.892 88 M CB 2.167 34.700 32.600 -0.112 0.000 1.728 88 M HN 0.772 nan 8.290 nan 0.000 0.475 89 V N 4.999 124.878 119.914 -0.057 0.000 2.876 89 V HA 0.733 4.853 4.120 -0.000 0.000 0.312 89 V C -1.317 174.814 176.094 0.061 0.000 1.085 89 V CA -0.669 61.630 62.300 -0.002 0.000 0.945 89 V CB 2.396 34.188 31.823 -0.053 0.000 1.017 89 V HN 0.949 nan 8.190 nan 0.000 0.428 90 M N 5.060 124.741 119.600 0.136 0.000 2.777 90 M HA 0.625 5.105 4.480 -0.000 0.000 0.307 90 M C -0.110 176.347 176.300 0.261 0.000 1.228 90 M CA -0.698 54.694 55.300 0.152 0.000 0.871 90 M CB 1.456 34.115 32.600 0.099 0.000 1.721 90 M HN 0.846 nan 8.290 nan 0.000 0.487 91 R N -0.428 120.170 120.500 0.163 0.000 2.574 91 R HA 0.432 4.772 4.340 -0.000 0.000 0.266 91 R C 0.476 176.773 176.300 -0.004 0.000 1.157 91 R CA -0.304 55.856 56.100 0.100 0.000 1.187 91 R CB -0.176 30.162 30.300 0.063 0.000 1.179 91 R HN 0.633 nan 8.270 nan 0.000 0.600 92 T N 0.959 115.447 114.554 -0.109 0.000 2.544 92 T HA -0.259 4.091 4.350 -0.000 0.000 0.264 92 T C 0.369 175.101 174.700 0.054 0.000 1.096 92 T CA 2.733 64.803 62.100 -0.049 0.000 1.181 92 T CB -0.587 68.256 68.868 -0.042 0.000 0.864 92 T HN 0.851 nan 8.240 nan 0.000 0.415 93 K N 1.065 121.498 120.400 0.054 0.000 2.948 93 K HA -0.335 3.985 4.320 -0.000 0.000 0.253 93 K C -0.012 176.642 176.600 0.091 0.000 0.970 93 K CA 1.392 57.715 56.287 0.059 0.000 0.716 93 K CB -2.681 29.840 32.500 0.036 0.000 1.249 93 K HN 0.803 nan 8.250 nan 0.000 0.483 94 H N -2.250 116.819 119.070 -0.002 0.000 4.462 94 H HA -0.114 4.442 4.556 0.000 0.000 0.253 94 H C 0.085 175.029 175.328 -0.641 0.000 0.554 94 H CA 0.812 56.764 56.048 -0.160 0.000 0.688 94 H CB -0.683 29.008 29.762 -0.119 0.000 1.017 94 H HN 0.752 nan 8.280 nan 0.000 0.299 95 A N 3.049 124.674 122.820 -1.993 0.000 2.483 95 A HA 0.498 4.818 4.320 -0.000 0.000 0.238 95 A C 0.013 177.213 177.584 -0.641 0.000 1.070 95 A CA 0.243 51.377 52.037 -1.505 0.000 0.770 95 A CB 0.420 18.535 19.000 -1.474 0.000 1.008 95 A HN 0.786 nan 8.150 nan 0.000 0.497 96 V N 1.038 120.754 119.914 -0.330 0.000 2.919 96 V HA 0.716 4.836 4.120 -0.000 0.000 0.316 96 V C 0.114 176.184 176.094 -0.039 0.000 1.077 96 V CA -0.482 61.746 62.300 -0.121 0.000 0.977 96 V CB 2.115 33.908 31.823 -0.051 0.000 1.039 96 V HN 0.917 nan 8.190 nan 0.000 0.441 97 T N 2.531 117.083 114.554 -0.002 0.000 3.031 97 T HA 0.519 4.869 4.350 -0.000 0.000 0.305 97 T C -0.301 174.409 174.700 0.016 0.000 0.985 97 T CA -0.308 61.809 62.100 0.029 0.000 1.008 97 T CB 1.257 70.153 68.868 0.046 0.000 1.005 97 T HN 1.181 nan 8.240 nan 0.000 0.444 98 E N 4.073 124.280 120.200 0.012 0.000 5.149 98 E HA -0.080 4.270 4.350 -0.000 0.000 0.190 98 E C 0.489 177.079 176.600 -0.018 0.000 1.519 98 E CA 0.939 57.333 56.400 -0.009 0.000 2.592 98 E CB -1.148 28.544 29.700 -0.013 0.000 2.074 98 E HN 1.979 nan 8.360 nan 0.000 0.425 99 A N -1.058 121.739 122.820 -0.038 0.000 5.785 99 A HA 0.189 4.509 4.320 -0.000 0.000 0.248 99 A C 0.849 178.391 177.584 -0.069 0.000 2.271 99 A CA 1.871 53.881 52.037 -0.044 0.000 0.708 99 A CB -2.242 16.748 19.000 -0.017 0.000 0.990 99 A HN 2.532 nan 8.150 nan 0.000 0.343 100 S N 0.000 115.678 115.700 -0.037 0.000 2.498 100 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 100 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 100 S CB 0.000 63.205 63.200 0.008 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517