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 1rxe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDKKTIYFIS TGNSARSQMA EGWGKEILGE GWNVYSAGIE THGVNPKAIE DATA SEQUENCE AMKEVDIDIS NHTSDLIDND ILKQSDLVVT LSSDADNNCP ILPPNVKKEH DATA SEQUENCE WGFDDPAGKE WSEFQRVRDE IKLAIEKFKL R 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 0.000 176.266 176.300 -0.057 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 D N 1.826 122.186 120.400 -0.068 0.000 2.264 2 D HA 0.505 5.144 4.640 -0.002 0.000 0.249 2 D C -0.531 175.699 176.300 -0.116 0.000 1.070 2 D CA -0.255 53.702 54.000 -0.071 0.000 0.912 2 D CB 1.379 42.143 40.800 -0.061 0.000 1.193 2 D HN 0.599 nan 8.370 nan 0.000 0.427 3 K N 1.374 121.706 120.400 -0.114 0.000 2.355 3 K HA 0.143 4.462 4.320 -0.002 0.000 0.270 3 K C 0.553 177.003 176.600 -0.249 0.000 1.003 3 K CA -0.053 56.124 56.287 -0.184 0.000 0.957 3 K CB 1.086 33.533 32.500 -0.088 0.000 0.939 3 K HN 0.145 nan 8.250 nan 0.000 0.482 4 K N 0.706 120.798 120.400 -0.514 0.000 2.127 4 K HA 0.243 4.562 4.320 -0.002 0.000 0.240 4 K C -0.293 176.208 176.600 -0.166 0.000 1.024 4 K CA -0.396 55.568 56.287 -0.538 0.000 0.918 4 K CB 1.188 32.940 32.500 -1.248 0.000 1.108 4 K HN 0.436 nan 8.250 nan 0.000 0.485 5 T N 1.301 115.904 114.554 0.081 0.000 2.812 5 T HA 0.428 4.777 4.350 -0.002 0.000 0.282 5 T C -0.741 174.225 174.700 0.444 0.000 0.990 5 T CA -0.584 61.695 62.100 0.298 0.000 0.960 5 T CB 0.688 69.653 68.868 0.162 0.000 0.948 5 T HN 0.405 nan 8.240 nan 0.000 0.438 6 I N 3.390 124.196 120.570 0.394 0.000 2.474 6 I HA 0.521 4.690 4.170 -0.002 0.000 0.294 6 I C -1.561 174.528 176.117 -0.046 0.000 1.005 6 I CA -1.189 60.121 61.300 0.016 0.000 1.113 6 I CB 1.576 39.327 38.000 -0.416 0.000 1.289 6 I HN 0.725 nan 8.210 nan 0.000 0.436 7 Y N 7.563 127.674 120.300 -0.316 0.000 2.363 7 Y HA 0.428 4.978 4.550 -0.001 0.000 0.325 7 Y C -1.257 174.436 175.900 -0.345 0.000 0.984 7 Y CA -1.104 56.878 58.100 -0.197 0.000 1.248 7 Y CB 1.130 39.537 38.460 -0.088 0.000 1.116 7 Y HN 0.444 nan 8.280 nan 0.000 0.470 8 F N 6.577 126.573 119.950 0.076 0.000 2.420 8 F HA 0.428 4.954 4.527 -0.002 0.000 0.352 8 F C -0.085 175.603 175.800 -0.186 0.000 1.108 8 F CA -0.249 57.684 58.000 -0.111 0.000 1.162 8 F CB 0.686 39.644 39.000 -0.070 0.000 1.118 8 F HN 0.243 nan 8.300 nan 0.000 0.510 9 I N 2.364 122.897 120.570 -0.061 0.000 2.545 9 I HA 0.460 4.629 4.170 -0.002 0.000 0.292 9 I C -0.209 175.882 176.117 -0.043 0.000 1.040 9 I CA -0.358 60.852 61.300 -0.150 0.000 1.068 9 I CB 2.220 40.042 38.000 -0.297 0.000 1.251 9 I HN 0.567 nan 8.210 nan 0.000 0.424 10 S N 1.790 117.464 115.700 -0.044 0.000 2.819 10 S HA 0.388 4.857 4.470 -0.002 0.000 0.299 10 S C 0.773 175.350 174.600 -0.039 0.000 1.192 10 S CA -0.280 57.916 58.200 -0.007 0.000 0.847 10 S CB 1.687 64.901 63.200 0.022 0.000 1.224 10 S HN 0.655 nan 8.310 nan 0.000 0.537 11 T N 1.163 115.704 114.554 -0.022 0.000 2.746 11 T HA 0.192 4.541 4.350 -0.002 0.000 0.267 11 T C 0.823 175.454 174.700 -0.115 0.000 1.039 11 T CA 1.387 63.460 62.100 -0.044 0.000 1.142 11 T CB -0.635 68.230 68.868 -0.004 0.000 0.866 11 T HN 0.783 nan 8.240 nan 0.000 0.444 12 G N -0.079 108.652 108.800 -0.115 0.000 2.730 12 G HA2 0.515 4.474 3.960 -0.002 0.000 0.289 12 G HA3 0.515 4.474 3.960 -0.002 0.000 0.289 12 G C -0.995 173.847 174.900 -0.098 0.000 1.341 12 G CA -0.766 44.199 45.100 -0.225 0.000 0.932 12 G HN 0.228 nan 8.290 nan 0.000 0.481 13 N N -0.120 118.533 118.700 -0.079 0.000 2.914 13 N HA 0.265 5.004 4.740 -0.002 0.000 0.304 13 N C 0.453 175.984 175.510 0.034 0.000 1.727 13 N CA -0.109 52.939 53.050 -0.003 0.000 0.986 13 N CB 0.682 39.176 38.487 0.012 0.000 1.297 13 N HN 0.322 nan 8.380 nan 0.000 0.490 14 S N 0.038 115.767 115.700 0.048 0.000 3.039 14 S HA 0.357 4.826 4.470 -0.002 0.000 0.251 14 S C 1.131 175.785 174.600 0.089 0.000 1.064 14 S CA 0.662 58.914 58.200 0.086 0.000 0.822 14 S CB 0.255 63.540 63.200 0.141 0.000 0.802 14 S HN 0.443 nan 8.310 nan 0.000 0.519 15 A N 1.561 124.433 122.820 0.087 0.000 2.083 15 A HA 0.484 4.803 4.320 -0.002 0.000 0.210 15 A C 1.842 179.436 177.584 0.015 0.000 2.137 15 A CA 0.180 52.276 52.037 0.098 0.000 1.008 15 A CB -0.535 18.548 19.000 0.138 0.000 1.306 15 A HN 0.372 nan 8.150 nan 0.000 0.632 16 R N 1.081 121.567 120.500 -0.024 0.000 2.094 16 R HA -0.153 4.186 4.340 -0.002 0.000 0.239 16 R C 2.535 178.775 176.300 -0.100 0.000 1.137 16 R CA 2.196 58.250 56.100 -0.077 0.000 0.943 16 R CB -0.474 29.811 30.300 -0.026 0.000 0.850 16 R HN 0.669 nan 8.270 nan 0.000 0.433 17 S N 0.472 116.147 115.700 -0.042 0.000 2.402 17 S HA -0.119 4.350 4.470 -0.002 0.000 0.229 17 S C 1.888 176.467 174.600 -0.035 0.000 1.021 17 S CA 0.656 58.833 58.200 -0.038 0.000 0.974 17 S CB -0.088 63.129 63.200 0.028 0.000 0.800 17 S HN 0.213 nan 8.310 nan 0.000 0.484 18 Q N 0.982 120.786 119.800 0.008 0.000 2.083 18 Q HA 0.167 4.506 4.340 -0.002 0.000 0.198 18 Q C 2.265 178.270 176.000 0.007 0.000 0.969 18 Q CA 1.174 57.020 55.803 0.072 0.000 0.838 18 Q CB -0.436 28.345 28.738 0.072 0.000 0.900 18 Q HN 0.641 nan 8.270 nan 0.000 0.436 19 M N -0.319 119.238 119.600 -0.071 0.000 2.254 19 M HA -0.065 4.414 4.480 -0.002 0.000 0.265 19 M C 2.199 178.434 176.300 -0.108 0.000 1.066 19 M CA 1.202 56.429 55.300 -0.122 0.000 1.123 19 M CB -0.288 32.271 32.600 -0.068 0.000 1.388 19 M HN 0.113 nan 8.290 nan 0.000 0.425 20 A N 0.340 123.017 122.820 -0.238 0.000 1.898 20 A HA -0.204 4.115 4.320 -0.002 0.000 0.216 20 A C 1.988 179.295 177.584 -0.461 0.000 1.181 20 A CA 1.895 53.596 52.037 -0.561 0.000 0.620 20 A CB -0.725 17.564 19.000 -1.185 0.000 0.819 20 A HN 0.558 nan 8.150 nan 0.000 0.442 21 E N -0.399 119.671 120.200 -0.216 0.000 2.077 21 E HA -0.120 4.229 4.350 -0.002 0.000 0.193 21 E C 2.053 178.697 176.600 0.074 0.000 0.989 21 E CA 1.151 57.556 56.400 0.008 0.000 0.800 21 E CB -0.465 29.234 29.700 -0.002 0.000 0.746 21 E HN 0.486 nan 8.360 nan 0.000 0.452 22 G N 0.343 109.206 108.800 0.106 0.000 2.459 22 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.217 22 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.217 22 G C 1.156 176.010 174.900 -0.076 0.000 1.183 22 G CA 0.814 45.912 45.100 -0.004 0.000 0.776 22 G HN 0.412 nan 8.290 nan 0.000 0.552 23 W N 0.799 122.073 121.300 -0.043 0.000 2.358 23 W HA 0.085 4.743 4.660 -0.003 0.000 0.303 23 W C 2.858 179.382 176.519 0.008 0.000 1.208 23 W CA 0.591 57.914 57.345 -0.038 0.000 1.274 23 W CB -0.319 29.090 29.460 -0.086 0.000 1.138 23 W HN 0.239 nan 8.180 nan 0.000 0.515 24 G N 0.657 109.608 108.800 0.252 0.000 2.446 24 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.217 24 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.217 24 G C 1.399 176.418 174.900 0.198 0.000 1.168 24 G CA 1.197 46.449 45.100 0.253 0.000 0.771 24 G HN 0.204 nan 8.290 nan 0.000 0.551 25 K N -0.009 120.476 120.400 0.143 0.000 2.057 25 K HA -0.082 4.237 4.320 -0.002 0.000 0.207 25 K C 2.403 179.072 176.600 0.114 0.000 1.049 25 K CA 1.361 57.707 56.287 0.099 0.000 0.931 25 K CB -0.080 32.451 32.500 0.052 0.000 0.714 25 K HN 0.273 nan 8.250 nan 0.000 0.440 26 E N 1.122 121.399 120.200 0.129 0.000 2.047 26 E HA -0.086 4.263 4.350 -0.002 0.000 0.191 26 E C 1.709 178.408 176.600 0.166 0.000 0.987 26 E CA 1.178 57.659 56.400 0.135 0.000 0.799 26 E CB 0.039 29.827 29.700 0.147 0.000 0.752 26 E HN 0.241 nan 8.360 nan 0.000 0.449 27 I N -0.407 120.287 120.570 0.207 0.000 2.494 27 I HA -0.088 4.081 4.170 -0.002 0.000 0.250 27 I C 1.670 177.896 176.117 0.181 0.000 1.112 27 I CA 0.610 62.021 61.300 0.185 0.000 1.438 27 I CB 0.080 38.192 38.000 0.187 0.000 1.111 27 I HN 0.071 nan 8.210 nan 0.000 0.431 28 L N 0.154 121.497 121.223 0.200 0.000 2.640 28 L HA 0.263 4.602 4.340 -0.002 0.000 0.230 28 L C 2.424 179.477 176.870 0.306 0.000 1.123 28 L CA 0.201 55.191 54.840 0.250 0.000 0.900 28 L CB -0.511 41.626 42.059 0.130 0.000 1.146 28 L HN 0.200 nan 8.230 nan 0.000 0.484 29 G N 0.700 109.624 108.800 0.208 0.000 2.547 29 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.221 29 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.221 29 G C 1.361 176.355 174.900 0.156 0.000 1.140 29 G CA 0.921 46.119 45.100 0.164 0.000 0.760 29 G HN 0.437 nan 8.290 nan 0.000 0.583 30 E N -0.287 120.005 120.200 0.154 0.000 2.153 30 E HA -0.032 4.317 4.350 -0.002 0.000 0.194 30 E C 2.386 179.051 176.600 0.108 0.000 0.988 30 E CA 0.811 57.279 56.400 0.115 0.000 0.811 30 E CB -0.108 29.652 29.700 0.101 0.000 0.746 30 E HN 0.456 nan 8.360 nan 0.000 0.466 31 G N -0.786 108.124 108.800 0.183 0.000 3.441 31 G HA2 0.153 4.112 3.960 -0.002 0.000 0.263 31 G HA3 0.153 4.112 3.960 -0.002 0.000 0.263 31 G C -0.765 174.068 174.900 -0.110 0.000 1.014 31 G CA -0.464 44.661 45.100 0.043 0.000 0.833 31 G HN -0.016 nan 8.290 nan 0.000 0.514 32 W N 0.283 121.623 121.300 0.067 0.000 3.127 32 W HA 0.487 5.148 4.660 0.002 0.000 0.330 32 W C -0.837 175.692 176.519 0.017 0.000 1.187 32 W CA -1.050 56.334 57.345 0.065 0.000 1.198 32 W CB 1.064 30.591 29.460 0.111 0.000 1.408 32 W HN -0.229 nan 8.180 nan 0.000 0.529 33 N N 1.734 120.578 118.700 0.240 0.000 2.419 33 N HA 0.419 5.158 4.740 -0.002 0.000 0.264 33 N C -1.196 174.308 175.510 -0.010 0.000 1.031 33 N CA -0.296 52.784 53.050 0.051 0.000 0.951 33 N CB 1.849 40.422 38.487 0.143 0.000 1.101 33 N HN 0.104 nan 8.380 nan 0.000 0.488 34 V N 3.734 123.498 119.914 -0.250 0.000 2.417 34 V HA 0.450 4.569 4.120 -0.002 0.000 0.291 34 V C -0.824 175.001 176.094 -0.449 0.000 1.024 34 V CA -0.545 61.656 62.300 -0.164 0.000 0.861 34 V CB 0.142 31.986 31.823 0.035 0.000 0.985 34 V HN 0.500 nan 8.190 nan 0.000 0.436 35 Y N 1.748 122.104 120.300 0.094 0.000 2.605 35 Y HA 0.780 5.328 4.550 -0.003 0.000 0.343 35 Y C 0.323 176.427 175.900 0.340 0.000 1.036 35 Y CA -0.828 57.336 58.100 0.106 0.000 1.065 35 Y CB 2.455 40.848 38.460 -0.111 0.000 1.288 35 Y HN 0.655 nan 8.280 nan 0.000 0.481 36 S N 0.437 116.432 115.700 0.490 0.000 2.556 36 S HA 0.997 5.466 4.470 -0.002 0.000 0.271 36 S C -1.193 173.581 174.600 0.289 0.000 1.135 36 S CA -0.361 58.066 58.200 0.380 0.000 0.858 36 S CB 2.169 65.510 63.200 0.234 0.000 1.114 36 S HN 1.397 nan 8.310 nan 0.000 0.468 37 A N 0.472 123.345 122.820 0.089 0.000 2.586 37 A HA 0.986 5.305 4.320 -0.002 0.000 0.290 37 A C -0.257 177.284 177.584 -0.072 0.000 1.086 37 A CA -0.424 51.624 52.037 0.018 0.000 0.665 37 A CB 0.781 19.793 19.000 0.019 0.000 1.279 37 A HN 1.982 nan 8.150 nan 0.000 0.423 38 G N -1.068 107.689 108.800 -0.072 0.000 2.694 38 G HA2 0.534 4.493 3.960 -0.002 0.000 0.290 38 G HA3 0.534 4.493 3.960 -0.002 0.000 0.290 38 G C 0.385 175.221 174.900 -0.106 0.000 1.386 38 G CA -0.467 44.572 45.100 -0.101 0.000 0.872 38 G HN 0.693 nan 8.290 nan 0.000 0.475 39 I N -0.575 119.931 120.570 -0.107 0.000 2.335 39 I HA -0.053 4.116 4.170 -0.002 0.000 0.251 39 I C 1.100 177.162 176.117 -0.092 0.000 1.129 39 I CA 1.403 62.651 61.300 -0.086 0.000 1.402 39 I CB 0.020 37.978 38.000 -0.070 0.000 1.069 39 I HN 0.398 nan 8.210 nan 0.000 0.424 40 E N -1.199 118.903 120.200 -0.163 0.000 2.416 40 E HA 0.197 4.546 4.350 -0.002 0.000 0.273 40 E C 0.421 176.853 176.600 -0.279 0.000 0.935 40 E CA -0.021 56.261 56.400 -0.198 0.000 0.784 40 E CB 1.926 31.490 29.700 -0.227 0.000 1.301 40 E HN 0.024 nan 8.360 nan 0.000 0.454 41 T N -2.008 112.455 114.554 -0.151 0.000 2.739 41 T HA -0.018 4.330 4.350 -0.002 0.000 0.246 41 T C 0.776 175.470 174.700 -0.010 0.000 1.058 41 T CA 1.377 63.437 62.100 -0.066 0.000 1.184 41 T CB -0.290 68.596 68.868 0.030 0.000 0.887 41 T HN 0.849 nan 8.240 nan 0.000 0.408 42 H N 1.129 120.214 119.070 0.025 0.000 3.882 42 H HA -0.095 4.460 4.556 -0.002 0.000 0.165 42 H C 0.924 176.268 175.328 0.025 0.000 0.896 42 H CA 0.261 56.324 56.048 0.026 0.000 1.243 42 H CB -1.757 28.023 29.762 0.030 0.000 0.958 42 H HN 1.134 nan 8.280 nan 0.000 0.400 43 G N -0.458 108.425 108.800 0.139 0.000 2.795 43 G HA2 -0.149 3.810 3.960 -0.002 0.000 0.664 43 G HA3 -0.149 3.810 3.960 -0.002 0.000 0.664 43 G C -0.369 174.577 174.900 0.075 0.000 1.381 43 G CA -0.393 44.758 45.100 0.085 0.000 0.853 43 G HN 0.564 nan 8.290 nan 0.000 0.545 44 V N 1.973 121.913 119.914 0.045 0.000 2.427 44 V HA 0.245 4.364 4.120 -0.002 0.000 0.268 44 V C 1.087 177.180 176.094 -0.002 0.000 1.046 44 V CA -0.642 61.673 62.300 0.024 0.000 0.970 44 V CB 1.263 33.083 31.823 -0.005 0.000 1.001 44 V HN 0.796 nan 8.190 nan 0.000 0.476 45 N N 6.875 125.585 118.700 0.017 0.000 2.411 45 N HA 0.036 4.774 4.740 -0.002 0.000 0.261 45 N C -1.589 173.840 175.510 -0.136 0.000 1.248 45 N CA -1.075 51.968 53.050 -0.012 0.000 0.885 45 N CB 1.746 40.295 38.487 0.102 0.000 1.062 45 N HN 0.294 nan 8.380 nan 0.000 0.471 46 P HA -0.152 nan 4.420 nan 0.000 0.216 46 P C 0.785 177.848 177.300 -0.395 0.000 1.153 46 P CA 1.801 64.771 63.100 -0.217 0.000 0.858 46 P CB 0.286 31.895 31.700 -0.153 0.000 0.789 47 K N -0.893 119.135 120.400 -0.621 0.000 2.211 47 K HA -0.003 4.316 4.320 -0.002 0.000 0.203 47 K C 2.084 178.132 176.600 -0.920 0.000 1.050 47 K CA 1.200 56.840 56.287 -1.079 0.000 0.945 47 K CB -0.461 30.960 32.500 -1.798 0.000 0.732 47 K HN 0.064 nan 8.250 nan 0.000 0.451 48 A N 1.500 124.001 122.820 -0.531 0.000 1.898 48 A HA -0.105 4.214 4.320 -0.002 0.000 0.216 48 A C 2.067 179.493 177.584 -0.265 0.000 1.181 48 A CA 1.059 52.998 52.037 -0.164 0.000 0.620 48 A CB -0.450 18.559 19.000 0.015 0.000 0.819 48 A HN 0.136 nan 8.150 nan 0.000 0.442 49 I N -0.304 120.090 120.570 -0.294 0.000 2.226 49 I HA -0.218 3.951 4.170 -0.002 0.000 0.245 49 I C 2.453 178.375 176.117 -0.326 0.000 1.100 49 I CA 1.272 62.403 61.300 -0.283 0.000 1.374 49 I CB -0.381 37.480 38.000 -0.230 0.000 1.057 49 I HN 0.326 nan 8.210 nan 0.000 0.413 50 E N 1.029 120.963 120.200 -0.444 0.000 2.072 50 E HA -0.188 4.161 4.350 -0.002 0.000 0.191 50 E C 2.351 178.643 176.600 -0.515 0.000 0.985 50 E CA 1.422 57.501 56.400 -0.535 0.000 0.801 50 E CB -0.254 28.881 29.700 -0.942 0.000 0.750 50 E HN 0.496 nan 8.360 nan 0.000 0.452 51 A N 1.306 123.810 122.820 -0.526 0.000 1.902 51 A HA -0.170 4.149 4.320 -0.002 0.000 0.217 51 A C 2.177 179.643 177.584 -0.196 0.000 1.181 51 A CA 1.498 53.358 52.037 -0.295 0.000 0.623 51 A CB -0.305 18.599 19.000 -0.160 0.000 0.818 51 A HN 0.114 nan 8.150 nan 0.000 0.443 52 M N -0.687 118.760 119.600 -0.255 0.000 2.254 52 M HA -0.026 4.453 4.480 -0.002 0.000 0.265 52 M C 2.023 178.166 176.300 -0.261 0.000 1.066 52 M CA 1.627 56.739 55.300 -0.314 0.000 1.123 52 M CB -1.099 31.265 32.600 -0.394 0.000 1.388 52 M HN 0.551 nan 8.290 nan 0.000 0.425 53 K N 0.736 121.004 120.400 -0.219 0.000 2.147 53 K HA -0.186 4.133 4.320 -0.002 0.000 0.205 53 K C 1.854 178.396 176.600 -0.096 0.000 1.049 53 K CA 1.336 57.530 56.287 -0.155 0.000 0.936 53 K CB 0.029 32.447 32.500 -0.137 0.000 0.722 53 K HN 0.315 nan 8.250 nan 0.000 0.446 54 E N 0.177 120.329 120.200 -0.080 0.000 2.204 54 E HA -0.126 4.223 4.350 -0.002 0.000 0.195 54 E C 1.028 177.631 176.600 0.006 0.000 0.990 54 E CA 1.269 57.668 56.400 -0.003 0.000 0.821 54 E CB 0.281 30.002 29.700 0.036 0.000 0.750 54 E HN 0.298 nan 8.360 nan 0.000 0.477 55 V N -2.282 117.614 119.914 -0.031 0.000 3.177 55 V HA 0.174 4.293 4.120 -0.002 0.000 0.342 55 V C -0.420 175.643 176.094 -0.051 0.000 1.379 55 V CA -0.027 62.278 62.300 0.008 0.000 1.191 55 V CB -0.004 31.875 31.823 0.093 0.000 1.167 55 V HN 0.095 nan 8.190 nan 0.000 0.471 56 D N 0.764 121.122 120.400 -0.070 0.000 2.800 56 D HA -0.169 4.470 4.640 -0.002 0.000 0.232 56 D C -0.066 176.157 176.300 -0.128 0.000 1.137 56 D CA 1.045 55.000 54.000 -0.074 0.000 0.718 56 D CB -0.878 39.907 40.800 -0.026 0.000 1.084 56 D HN 0.591 nan 8.370 nan 0.000 0.432 57 I N 0.586 121.027 120.570 -0.215 0.000 2.466 57 I HA 0.155 4.324 4.170 -0.002 0.000 0.289 57 I C 0.101 176.063 176.117 -0.258 0.000 1.026 57 I CA -0.721 60.416 61.300 -0.271 0.000 1.078 57 I CB 2.236 39.945 38.000 -0.484 0.000 1.249 57 I HN -0.252 nan 8.210 nan 0.000 0.429 58 D N 7.510 127.789 120.400 -0.202 0.000 2.359 58 D HA 0.294 4.933 4.640 -0.002 0.000 0.230 58 D C 0.491 176.619 176.300 -0.286 0.000 1.118 58 D CA -0.225 53.654 54.000 -0.201 0.000 0.844 58 D CB 1.182 41.907 40.800 -0.125 0.000 1.059 58 D HN 0.579 nan 8.370 nan 0.000 0.493 59 I N 1.017 121.337 120.570 -0.418 0.000 3.974 59 I HA 0.119 4.288 4.170 -0.002 0.000 0.334 59 I C 1.332 177.141 176.117 -0.512 0.000 1.437 59 I CA -0.369 60.443 61.300 -0.813 0.000 1.113 59 I CB 0.290 37.715 38.000 -0.960 0.000 1.063 59 I HN 0.113 nan 8.210 nan 0.000 0.400 60 S N -0.144 115.394 115.700 -0.269 0.000 2.507 60 S HA -0.088 4.381 4.470 -0.002 0.000 0.235 60 S C 1.379 175.932 174.600 -0.078 0.000 0.988 60 S CA 1.010 59.118 58.200 -0.153 0.000 0.944 60 S CB -0.788 62.343 63.200 -0.115 0.000 0.762 60 S HN 0.717 nan 8.310 nan 0.000 0.526 61 N N 0.118 118.789 118.700 -0.049 0.000 2.230 61 N HA 0.102 4.841 4.740 -0.002 0.000 0.202 61 N C -0.299 175.291 175.510 0.133 0.000 1.119 61 N CA -0.191 52.880 53.050 0.035 0.000 0.851 61 N CB 0.223 38.733 38.487 0.038 0.000 0.990 61 N HN 0.580 nan 8.380 nan 0.000 0.497 62 H N 0.201 119.256 119.070 -0.025 0.000 2.671 62 H HA 0.053 4.608 4.556 -0.002 0.000 0.372 62 H C 0.404 175.735 175.328 0.005 0.000 1.227 62 H CA 0.123 56.164 56.048 -0.010 0.000 1.426 62 H CB 1.011 30.762 29.762 -0.019 0.000 1.480 62 H HN 0.095 nan 8.280 nan 0.000 0.611 63 T N -1.073 113.558 114.554 0.130 0.000 2.918 63 T HA 0.253 4.602 4.350 -0.002 0.000 0.286 63 T C 0.048 174.799 174.700 0.086 0.000 1.026 63 T CA -1.105 61.046 62.100 0.085 0.000 1.031 63 T CB 1.803 70.708 68.868 0.061 0.000 1.046 63 T HN 0.404 nan 8.240 nan 0.000 0.479 64 S N 1.682 117.425 115.700 0.072 0.000 2.410 64 S HA 0.385 4.854 4.470 -0.002 0.000 0.304 64 S C -1.011 173.622 174.600 0.055 0.000 1.095 64 S CA -0.728 57.511 58.200 0.066 0.000 1.089 64 S CB -0.433 62.805 63.200 0.064 0.000 0.968 64 S HN 0.688 nan 8.310 nan 0.000 0.480 65 D N 3.602 124.038 120.400 0.060 0.000 2.350 65 D HA 0.401 5.040 4.640 -0.002 0.000 0.238 65 D C -0.118 176.207 176.300 0.042 0.000 0.989 65 D CA -0.487 53.549 54.000 0.060 0.000 0.921 65 D CB 1.468 42.324 40.800 0.093 0.000 1.297 65 D HN 0.392 nan 8.370 nan 0.000 0.490 66 L N 0.550 121.794 121.223 0.036 0.000 2.439 66 L HA 0.393 4.732 4.340 -0.002 0.000 0.259 66 L C 0.641 177.536 176.870 0.041 0.000 1.129 66 L CA -0.933 53.916 54.840 0.015 0.000 0.803 66 L CB 0.727 42.792 42.059 0.009 0.000 1.161 66 L HN 0.196 nan 8.230 nan 0.000 0.462 67 I N 1.547 122.119 120.570 0.004 0.000 2.664 67 I HA -0.071 4.098 4.170 -0.002 0.000 0.284 67 I C 0.107 176.276 176.117 0.086 0.000 1.154 67 I CA 0.442 61.753 61.300 0.019 0.000 1.402 67 I CB -0.043 37.913 38.000 -0.072 0.000 1.395 67 I HN 0.476 nan 8.210 nan 0.000 0.545 68 D N 7.118 127.632 120.400 0.189 0.000 2.359 68 D HA -0.003 4.636 4.640 -0.002 0.000 0.230 68 D C 0.936 177.285 176.300 0.081 0.000 1.118 68 D CA -0.140 53.913 54.000 0.088 0.000 0.844 68 D CB 0.700 41.510 40.800 0.017 0.000 1.059 68 D HN 0.487 nan 8.370 nan 0.000 0.493 69 N N 3.298 122.022 118.700 0.040 0.000 2.272 69 N HA -0.243 4.496 4.740 -0.002 0.000 0.185 69 N C 1.166 176.670 175.510 -0.011 0.000 1.014 69 N CA 1.691 54.757 53.050 0.026 0.000 0.870 69 N CB 0.234 38.726 38.487 0.009 0.000 0.975 69 N HN 0.637 nan 8.380 nan 0.000 0.433 70 D N 0.895 121.269 120.400 -0.043 0.000 2.144 70 D HA -0.034 4.605 4.640 -0.002 0.000 0.200 70 D C 2.176 178.391 176.300 -0.141 0.000 0.978 70 D CA 1.037 54.989 54.000 -0.079 0.000 0.833 70 D CB -0.303 40.446 40.800 -0.084 0.000 0.961 70 D HN 0.372 nan 8.370 nan 0.000 0.470 71 I N -0.763 119.677 120.570 -0.217 0.000 2.400 71 I HA -0.008 4.161 4.170 -0.002 0.000 0.248 71 I C 2.567 178.510 176.117 -0.290 0.000 1.109 71 I CA 0.365 61.403 61.300 -0.437 0.000 1.425 71 I CB 0.013 37.494 38.000 -0.864 0.000 1.094 71 I HN 0.174 nan 8.210 nan 0.000 0.425 72 L N 2.030 123.235 121.223 -0.030 0.000 2.012 72 L HA -0.240 4.099 4.340 -0.002 0.000 0.210 72 L C 2.766 179.656 176.870 0.033 0.000 1.073 72 L CA 2.666 57.592 54.840 0.144 0.000 0.748 72 L CB -1.016 41.150 42.059 0.178 0.000 0.891 72 L HN 0.174 nan 8.230 nan 0.000 0.431 73 K N -0.864 119.531 120.400 -0.007 0.000 2.209 73 K HA -0.134 4.185 4.320 -0.002 0.000 0.204 73 K C 1.869 178.452 176.600 -0.029 0.000 1.048 73 K CA 1.884 58.161 56.287 -0.016 0.000 0.940 73 K CB -0.850 31.636 32.500 -0.023 0.000 0.729 73 K HN 0.737 nan 8.250 nan 0.000 0.451 74 Q N 0.510 120.273 119.800 -0.061 0.000 2.220 74 Q HA 0.180 4.519 4.340 -0.002 0.000 0.205 74 Q C -0.388 175.584 176.000 -0.047 0.000 0.865 74 Q CA -0.321 55.444 55.803 -0.063 0.000 0.960 74 Q CB 0.675 29.356 28.738 -0.096 0.000 1.097 74 Q HN 0.386 nan 8.270 nan 0.000 0.493 75 S N 0.888 116.575 115.700 -0.022 0.000 2.525 75 S HA 0.117 4.586 4.470 -0.002 0.000 0.278 75 S C 0.335 174.972 174.600 0.062 0.000 1.234 75 S CA -0.588 57.630 58.200 0.030 0.000 1.058 75 S CB 1.169 64.411 63.200 0.069 0.000 0.983 75 S HN 0.199 nan 8.310 nan 0.000 0.495 76 D N 1.084 121.551 120.400 0.111 0.000 2.216 76 D HA 0.121 4.760 4.640 -0.002 0.000 0.208 76 D C 0.192 176.593 176.300 0.168 0.000 0.960 76 D CA 0.776 54.853 54.000 0.127 0.000 0.861 76 D CB 0.391 41.267 40.800 0.126 0.000 0.985 76 D HN 0.267 nan 8.370 nan 0.000 0.493 77 L N 1.234 122.570 121.223 0.188 0.000 2.436 77 L HA 0.322 4.661 4.340 -0.002 0.000 0.268 77 L C -1.554 175.270 176.870 -0.078 0.000 0.974 77 L CA -0.541 54.338 54.840 0.066 0.000 0.826 77 L CB 2.651 44.753 42.059 0.071 0.000 1.291 77 L HN -0.350 nan 8.230 nan 0.000 0.406 78 V N 5.149 124.994 119.914 -0.116 0.000 2.417 78 V HA 0.443 4.562 4.120 -0.002 0.000 0.291 78 V C -0.292 175.611 176.094 -0.318 0.000 1.024 78 V CA -0.541 61.657 62.300 -0.169 0.000 0.861 78 V CB 1.967 33.739 31.823 -0.085 0.000 0.985 78 V HN 0.454 nan 8.190 nan 0.000 0.436 79 V N 4.303 123.930 119.914 -0.477 0.000 2.378 79 V HA 0.421 4.540 4.120 -0.002 0.000 0.288 79 V C 0.355 176.286 176.094 -0.270 0.000 1.016 79 V CA -0.537 61.407 62.300 -0.594 0.000 0.840 79 V CB 2.048 33.217 31.823 -1.090 0.000 0.994 79 V HN 1.004 nan 8.190 nan 0.000 0.431 80 T N 3.256 117.734 114.554 -0.126 0.000 2.806 80 T HA 0.604 4.953 4.350 -0.002 0.000 0.290 80 T C 0.605 175.411 174.700 0.178 0.000 0.966 80 T CA -0.514 61.614 62.100 0.047 0.000 1.060 80 T CB 1.213 70.134 68.868 0.090 0.000 0.927 80 T HN 0.376 nan 8.240 nan 0.000 0.485 81 L N 1.914 123.245 121.223 0.180 0.000 2.616 81 L HA 0.265 4.604 4.340 -0.002 0.000 0.229 81 L C 1.080 178.100 176.870 0.251 0.000 1.110 81 L CA -0.294 54.698 54.840 0.253 0.000 0.884 81 L CB 0.011 42.221 42.059 0.252 0.000 1.115 81 L HN 0.881 nan 8.230 nan 0.000 0.481 82 S N -3.164 112.682 115.700 0.244 0.000 2.595 82 S HA 0.373 4.842 4.470 -0.002 0.000 0.281 82 S C 0.519 175.223 174.600 0.174 0.000 1.117 82 S CA -0.556 57.764 58.200 0.200 0.000 0.873 82 S CB 1.921 65.181 63.200 0.099 0.000 1.108 82 S HN -0.076 nan 8.310 nan 0.000 0.477 83 S N 0.821 116.580 115.700 0.099 0.000 2.383 83 S HA -0.118 4.351 4.470 -0.002 0.000 0.227 83 S C 1.422 175.983 174.600 -0.066 0.000 1.026 83 S CA 1.749 59.922 58.200 -0.045 0.000 0.981 83 S CB -0.683 62.510 63.200 -0.012 0.000 0.818 83 S HN 0.919 nan 8.310 nan 0.000 0.472 84 D N 1.755 122.143 120.400 -0.020 0.000 2.104 84 D HA -0.102 4.537 4.640 -0.002 0.000 0.194 84 D C 1.933 178.208 176.300 -0.042 0.000 0.994 84 D CA 1.478 55.462 54.000 -0.025 0.000 0.830 84 D CB -0.318 40.479 40.800 -0.005 0.000 0.959 84 D HN 0.317 nan 8.370 nan 0.000 0.452 85 A N 0.122 122.921 122.820 -0.035 0.000 1.898 85 A HA -0.172 4.147 4.320 -0.002 0.000 0.216 85 A C 2.139 179.676 177.584 -0.079 0.000 1.181 85 A CA 1.780 53.786 52.037 -0.051 0.000 0.620 85 A CB -0.778 18.202 19.000 -0.034 0.000 0.819 85 A HN 0.390 nan 8.150 nan 0.000 0.442 86 D N -0.192 120.138 120.400 -0.116 0.000 2.117 86 D HA -0.147 4.492 4.640 -0.002 0.000 0.198 86 D C 1.152 177.364 176.300 -0.148 0.000 0.982 86 D CA 1.208 55.098 54.000 -0.184 0.000 0.828 86 D CB -0.143 40.382 40.800 -0.459 0.000 0.967 86 D HN 0.350 nan 8.370 nan 0.000 0.464 87 N N 0.780 119.402 118.700 -0.130 0.000 2.396 87 N HA -0.065 4.674 4.740 -0.002 0.000 0.180 87 N C 1.020 176.492 175.510 -0.064 0.000 1.028 87 N CA 0.445 53.441 53.050 -0.091 0.000 0.893 87 N CB -0.159 38.283 38.487 -0.075 0.000 0.967 87 N HN 0.295 nan 8.380 nan 0.000 0.440 88 N N 0.084 118.747 118.700 -0.062 0.000 2.236 88 N HA 0.011 4.750 4.740 -0.002 0.000 0.196 88 N C -0.281 175.198 175.510 -0.051 0.000 1.114 88 N CA -0.098 52.923 53.050 -0.049 0.000 0.859 88 N CB 0.529 38.990 38.487 -0.043 0.000 0.982 88 N HN 0.066 nan 8.380 nan 0.000 0.493 89 C N 3.122 122.386 119.300 -0.060 0.000 2.627 89 C HA 0.307 4.766 4.460 -0.002 0.000 0.404 89 C C -1.632 173.332 174.990 -0.043 0.000 1.340 89 C CA -1.121 57.862 59.018 -0.057 0.000 1.758 89 C CB -0.243 27.457 27.740 -0.067 0.000 2.501 89 C HN 0.284 nan 8.230 nan 0.000 0.588 90 P HA 0.276 nan 4.420 nan 0.000 0.279 90 P C -0.344 176.943 177.300 -0.021 0.000 1.282 90 P CA -0.576 62.509 63.100 -0.025 0.000 0.788 90 P CB 0.296 31.983 31.700 -0.021 0.000 1.139 91 I N 0.587 121.147 120.570 -0.015 0.000 2.668 91 I HA -0.007 4.162 4.170 -0.002 0.000 0.285 91 I C 0.628 176.739 176.117 -0.009 0.000 1.168 91 I CA 0.544 61.838 61.300 -0.011 0.000 1.424 91 I CB -1.056 36.940 38.000 -0.008 0.000 1.377 91 I HN 0.198 nan 8.210 nan 0.000 0.560 92 L N 7.743 128.963 121.223 -0.006 0.000 2.387 92 L HA 0.437 4.776 4.340 -0.002 0.000 0.266 92 L C -1.985 174.886 176.870 0.001 0.000 1.059 92 L CA -1.832 53.007 54.840 -0.002 0.000 0.801 92 L CB 0.453 42.511 42.059 -0.001 0.000 1.223 92 L HN 0.382 nan 8.230 nan 0.000 0.456 93 P HA 0.086 nan 4.420 nan 0.000 0.269 93 P C -2.126 175.178 177.300 0.007 0.000 1.209 93 P CA -0.843 62.259 63.100 0.003 0.000 0.776 93 P CB 0.112 31.814 31.700 0.003 0.000 0.876 94 P HA -0.208 nan 4.420 nan 0.000 0.218 94 P C 1.026 178.334 177.300 0.013 0.000 1.146 94 P CA 1.317 64.422 63.100 0.009 0.000 0.813 94 P CB -0.234 31.470 31.700 0.006 0.000 0.778 95 N N -0.802 117.905 118.700 0.011 0.000 2.457 95 N HA -0.034 4.705 4.740 -0.002 0.000 0.180 95 N C 0.139 175.663 175.510 0.024 0.000 1.050 95 N CA 0.489 53.548 53.050 0.015 0.000 0.906 95 N CB -0.558 37.934 38.487 0.008 0.000 0.968 95 N HN 0.003 nan 8.380 nan 0.000 0.445 96 V N 1.224 121.153 119.914 0.024 0.000 2.498 96 V HA 0.484 4.602 4.120 -0.002 0.000 0.279 96 V C 0.766 176.881 176.094 0.035 0.000 1.048 96 V CA -0.519 61.800 62.300 0.032 0.000 0.967 96 V CB 0.743 32.581 31.823 0.025 0.000 0.988 96 V HN 0.530 nan 8.190 nan 0.000 0.473 97 K N 4.008 124.438 120.400 0.049 0.000 2.123 97 K HA 0.774 5.092 4.320 -0.002 0.000 0.259 97 K C -0.422 176.195 176.600 0.027 0.000 0.960 97 K CA -0.907 55.412 56.287 0.054 0.000 0.872 97 K CB 1.555 34.109 32.500 0.091 0.000 1.079 97 K HN 0.764 nan 8.250 nan 0.000 0.440 98 K N 1.416 121.828 120.400 0.020 0.000 2.427 98 K HA 0.420 4.739 4.320 -0.002 0.000 0.252 98 K C -1.253 175.351 176.600 0.006 0.000 0.931 98 K CA -0.314 55.964 56.287 -0.016 0.000 0.793 98 K CB 1.620 34.109 32.500 -0.019 0.000 1.211 98 K HN 0.782 nan 8.250 nan 0.000 0.426 99 E N 1.578 121.747 120.200 -0.051 0.000 2.293 99 E HA 0.148 4.497 4.350 -0.002 0.000 0.270 99 E C -1.725 174.859 176.600 -0.028 0.000 0.879 99 E CA -0.994 55.422 56.400 0.027 0.000 0.756 99 E CB 1.838 31.616 29.700 0.130 0.000 1.208 99 E HN 0.471 nan 8.360 nan 0.000 0.428 100 H N 2.203 121.298 119.070 0.043 0.000 2.551 100 H HA 0.312 4.867 4.556 -0.002 0.000 0.321 100 H C -1.494 173.992 175.328 0.265 0.000 1.028 100 H CA -0.714 55.360 56.048 0.043 0.000 1.215 100 H CB 0.454 30.235 29.762 0.030 0.000 1.414 100 H HN 0.342 nan 8.280 nan 0.000 0.480 101 W N 4.753 125.800 121.300 -0.422 0.000 2.406 101 W HA 0.447 5.105 4.660 -0.003 0.000 0.308 101 W C 0.297 176.349 176.519 -0.779 0.000 0.965 101 W CA -1.541 55.502 57.345 -0.504 0.000 1.589 101 W CB 0.550 29.946 29.460 -0.107 0.000 1.417 101 W HN 0.840 nan 8.180 nan 0.000 0.415 102 G N 1.668 109.934 108.800 -0.890 0.000 2.406 102 G HA2 0.511 4.470 3.960 -0.002 0.000 0.251 102 G HA3 0.511 4.470 3.960 -0.002 0.000 0.251 102 G C -1.311 173.197 174.900 -0.654 0.000 1.271 102 G CA 0.077 44.841 45.100 -0.559 0.000 0.859 102 G HN 0.178 nan 8.290 nan 0.000 0.540 103 F N -0.059 119.886 119.950 -0.009 0.000 2.588 103 F HA 0.278 4.803 4.527 -0.002 0.000 0.310 103 F C 0.046 175.837 175.800 -0.015 0.000 1.082 103 F CA -1.072 56.920 58.000 -0.013 0.000 0.929 103 F CB 2.019 41.012 39.000 -0.012 0.000 1.254 103 F HN 0.287 nan 8.300 nan 0.000 0.455 104 D N 0.907 121.397 120.400 0.150 0.000 2.423 104 D HA 0.001 4.640 4.640 -0.002 0.000 0.238 104 D C -0.537 175.779 176.300 0.026 0.000 1.142 104 D CA 0.271 54.308 54.000 0.061 0.000 0.884 104 D CB 0.771 41.587 40.800 0.028 0.000 1.199 104 D HN 0.394 nan 8.370 nan 0.000 0.438 105 D N 1.532 121.930 120.400 -0.003 0.000 2.336 105 D HA 0.082 4.721 4.640 -0.002 0.000 0.249 105 D C -1.413 174.809 176.300 -0.131 0.000 1.213 105 D CA -1.735 52.237 54.000 -0.046 0.000 0.870 105 D CB 1.082 41.879 40.800 -0.005 0.000 1.076 105 D HN 0.078 nan 8.370 nan 0.000 0.483 106 P HA 0.068 nan 4.420 nan 0.000 0.236 106 P C 0.128 177.165 177.300 -0.439 0.000 1.177 106 P CA -0.140 62.612 63.100 -0.580 0.000 0.773 106 P CB 0.118 31.059 31.700 -1.265 0.000 0.878 107 A N 0.687 123.405 122.820 -0.170 0.000 2.584 107 A HA 0.333 4.651 4.320 -0.002 0.000 0.239 107 A C 1.612 179.259 177.584 0.106 0.000 1.043 107 A CA 0.921 53.005 52.037 0.079 0.000 0.756 107 A CB -1.215 17.834 19.000 0.082 0.000 0.963 107 A HN 0.402 nan 8.150 nan 0.000 0.511 108 G N 1.490 110.402 108.800 0.186 0.000 2.184 108 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.264 108 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.264 108 G C 0.408 175.402 174.900 0.156 0.000 0.975 108 G CA 0.899 46.083 45.100 0.140 0.000 0.642 108 G HN 0.798 nan 8.290 nan 0.000 0.536 109 K N 0.777 121.303 120.400 0.211 0.000 2.240 109 K HA 0.546 4.865 4.320 -0.002 0.000 0.237 109 K C 0.760 177.552 176.600 0.319 0.000 1.027 109 K CA -0.608 55.799 56.287 0.199 0.000 0.937 109 K CB 0.658 33.224 32.500 0.111 0.000 1.171 109 K HN 0.494 nan 8.250 nan 0.000 0.479 110 E N -0.241 120.117 120.200 0.262 0.000 2.391 110 E HA -0.029 4.320 4.350 -0.002 0.000 0.255 110 E C 0.735 177.614 176.600 0.466 0.000 1.187 110 E CA -0.273 56.307 56.400 0.300 0.000 0.941 110 E CB 0.258 30.075 29.700 0.194 0.000 1.010 110 E HN 0.366 nan 8.360 nan 0.000 0.458 111 W N 1.196 122.577 121.300 0.134 0.000 2.305 111 W HA -0.266 4.394 4.660 -0.001 0.000 0.308 111 W C 2.691 179.332 176.519 0.203 0.000 1.226 111 W CA 1.989 59.410 57.345 0.126 0.000 1.253 111 W CB -1.085 28.393 29.460 0.031 0.000 1.146 111 W HN 0.621 nan 8.180 nan 0.000 0.507 112 S N -0.552 115.382 115.700 0.390 0.000 2.392 112 S HA -0.271 4.197 4.470 -0.002 0.000 0.232 112 S C 1.626 176.345 174.600 0.199 0.000 1.041 112 S CA 1.661 60.009 58.200 0.246 0.000 1.026 112 S CB -0.595 62.703 63.200 0.164 0.000 0.845 112 S HN 0.286 nan 8.310 nan 0.000 0.465 113 E N 0.620 120.942 120.200 0.202 0.000 2.152 113 E HA 0.060 4.409 4.350 -0.002 0.000 0.192 113 E C 1.670 178.265 176.600 -0.008 0.000 0.983 113 E CA 0.658 57.097 56.400 0.065 0.000 0.818 113 E CB -0.384 29.309 29.700 -0.012 0.000 0.758 113 E HN 0.677 nan 8.360 nan 0.000 0.467 114 F N 1.558 121.528 119.950 0.033 0.000 2.259 114 F HA -0.093 4.433 4.527 -0.002 0.000 0.298 114 F C 2.552 178.350 175.800 -0.004 0.000 1.088 114 F CA 0.925 58.914 58.000 -0.018 0.000 1.358 114 F CB -0.262 38.679 39.000 -0.099 0.000 1.040 114 F HN 0.010 nan 8.300 nan 0.000 0.505 115 Q N -0.208 119.718 119.800 0.210 0.000 2.046 115 Q HA -0.202 4.137 4.340 -0.002 0.000 0.200 115 Q C 2.357 178.420 176.000 0.105 0.000 0.975 115 Q CA 1.486 57.381 55.803 0.152 0.000 0.836 115 Q CB -0.249 28.593 28.738 0.173 0.000 0.896 115 Q HN 0.326 nan 8.270 nan 0.000 0.428 116 R N 0.265 120.816 120.500 0.084 0.000 2.080 116 R HA -0.158 4.181 4.340 -0.002 0.000 0.236 116 R C 2.113 178.432 176.300 0.032 0.000 1.137 116 R CA 1.625 57.757 56.100 0.053 0.000 0.943 116 R CB -0.282 30.045 30.300 0.045 0.000 0.846 116 R HN 0.099 nan 8.270 nan 0.000 0.431 117 V N 1.584 121.501 119.914 0.005 0.000 2.407 117 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 117 V C 2.630 178.680 176.094 -0.073 0.000 1.055 117 V CA 2.148 64.427 62.300 -0.035 0.000 1.049 117 V CB -0.801 30.966 31.823 -0.093 0.000 0.662 117 V HN 0.443 nan 8.190 nan 0.000 0.455 118 R N 0.398 120.909 120.500 0.018 0.000 2.096 118 R HA -0.224 4.115 4.340 -0.002 0.000 0.240 118 R C 1.954 178.325 176.300 0.118 0.000 1.139 118 R CA 2.355 58.537 56.100 0.137 0.000 0.952 118 R CB -0.414 30.007 30.300 0.202 0.000 0.854 118 R HN 0.509 nan 8.270 nan 0.000 0.436 119 D N 0.089 120.516 120.400 0.044 0.000 2.224 119 D HA -0.102 4.537 4.640 -0.002 0.000 0.205 119 D C 1.680 177.899 176.300 -0.134 0.000 0.965 119 D CA 0.979 54.942 54.000 -0.061 0.000 0.852 119 D CB -0.054 40.741 40.800 -0.009 0.000 0.947 119 D HN 0.480 nan 8.370 nan 0.000 0.494 120 E N 0.369 120.527 120.200 -0.069 0.000 2.107 120 E HA -0.054 4.295 4.350 -0.002 0.000 0.191 120 E C 2.270 178.827 176.600 -0.072 0.000 0.982 120 E CA 0.373 56.782 56.400 0.015 0.000 0.809 120 E CB 0.103 29.923 29.700 0.201 0.000 0.756 120 E HN 0.282 nan 8.360 nan 0.000 0.459 121 I N 1.309 121.648 120.570 -0.386 0.000 2.252 121 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 121 I C 2.603 178.464 176.117 -0.426 0.000 1.102 121 I CA 0.992 61.947 61.300 -0.576 0.000 1.385 121 I CB -0.196 37.438 38.000 -0.610 0.000 1.064 121 I HN 0.034 nan 8.210 nan 0.000 0.414 122 K N 1.138 121.128 120.400 -0.683 0.000 2.032 122 K HA -0.248 4.071 4.320 -0.002 0.000 0.209 122 K C 2.255 178.514 176.600 -0.567 0.000 1.048 122 K CA 1.641 57.244 56.287 -1.141 0.000 0.927 122 K CB -0.173 31.367 32.500 -1.598 0.000 0.712 122 K HN 0.103 nan 8.250 nan 0.000 0.441 123 L N 1.112 122.115 121.223 -0.367 0.000 2.042 123 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 123 L C 2.270 179.033 176.870 -0.177 0.000 1.076 123 L CA 2.117 56.823 54.840 -0.223 0.000 0.749 123 L CB -0.725 41.245 42.059 -0.148 0.000 0.893 123 L HN 0.271 nan 8.230 nan 0.000 0.432 124 A N -0.419 122.313 122.820 -0.147 0.000 1.902 124 A HA -0.188 4.131 4.320 -0.002 0.000 0.217 124 A C 2.270 179.732 177.584 -0.204 0.000 1.181 124 A CA 2.134 54.042 52.037 -0.215 0.000 0.623 124 A CB -0.850 18.111 19.000 -0.065 0.000 0.818 124 A HN 0.506 nan 8.150 nan 0.000 0.443 125 I N -0.624 119.922 120.570 -0.041 0.000 2.315 125 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 125 I C 2.466 178.645 176.117 0.103 0.000 1.117 125 I CA 1.371 62.754 61.300 0.138 0.000 1.404 125 I CB -0.447 37.639 38.000 0.143 0.000 1.071 125 I HN 0.434 nan 8.210 nan 0.000 0.419 126 E N 1.052 121.229 120.200 -0.038 0.000 2.077 126 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 126 E C 2.133 178.723 176.600 -0.017 0.000 0.989 126 E CA 1.089 57.468 56.400 -0.036 0.000 0.800 126 E CB -0.007 29.628 29.700 -0.110 0.000 0.746 126 E HN 0.431 nan 8.360 nan 0.000 0.452 127 K N 0.157 120.527 120.400 -0.050 0.000 2.148 127 K HA -0.125 4.194 4.320 -0.002 0.000 0.204 127 K C 2.009 178.596 176.600 -0.023 0.000 1.050 127 K CA 0.793 57.045 56.287 -0.058 0.000 0.942 127 K CB -0.190 32.248 32.500 -0.103 0.000 0.724 127 K HN 0.081 nan 8.250 nan 0.000 0.446 128 F N 2.893 122.773 119.950 -0.116 0.000 2.134 128 F HA -0.207 4.319 4.527 -0.002 0.000 0.299 128 F C 2.264 178.076 175.800 0.020 0.000 1.097 128 F CA 1.527 59.504 58.000 -0.037 0.000 1.264 128 F CB -0.047 38.989 39.000 0.061 0.000 1.001 128 F HN -0.192 nan 8.300 nan 0.000 0.479 129 K N 0.970 121.358 120.400 -0.020 0.000 2.148 129 K HA -0.096 4.223 4.320 -0.002 0.000 0.204 129 K C 1.680 178.234 176.600 -0.077 0.000 1.050 129 K CA 1.418 57.674 56.287 -0.052 0.000 0.942 129 K CB -0.513 32.034 32.500 0.079 0.000 0.724 129 K HN 0.449 nan 8.250 nan 0.000 0.446 130 L N 1.294 122.476 121.223 -0.067 0.000 2.611 130 L HA 0.133 4.472 4.340 -0.002 0.000 0.229 130 L C 1.072 177.899 176.870 -0.072 0.000 1.137 130 L CA -0.244 54.563 54.840 -0.054 0.000 0.901 130 L CB -0.012 42.025 42.059 -0.037 0.000 1.098 130 L HN 0.006 nan 8.230 nan 0.000 0.456 131 R N 0.000 120.426 120.500 -0.123 0.000 2.786 131 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 131 R CA 0.000 56.038 56.100 -0.103 0.000 0.921 131 R CB 0.000 30.207 30.300 -0.155 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535