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 2e4q_1_C DATA FIRST_RESID 2 DATA SEQUENCE TFTKACSVDE VPPGEALQVS HDAQKVAIFN VDGEFFATQD QCTHGEWSLS DATA SEQUENCE EGGYLDGDVV ECSLHMGKFC VRTGKVKSPP PCEPLKVYPI RIEGRDVLVD DATA SEQUENCE FSRAALH 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.610 174.700 -0.150 0.000 1.109 2 T CA 0.000 62.052 62.100 -0.080 0.000 1.349 2 T CB 0.000 68.869 68.868 0.002 0.000 0.612 3 F N 2.176 122.118 119.950 -0.013 0.000 2.427 3 F HA 0.507 5.034 4.527 0.000 0.000 0.352 3 F C 1.344 177.137 175.800 -0.011 0.000 1.100 3 F CA -0.007 57.971 58.000 -0.036 0.000 1.191 3 F CB 1.080 40.050 39.000 -0.051 0.000 1.128 3 F HN 0.361 nan 8.300 nan 0.000 0.533 4 T N 2.624 117.283 114.554 0.174 0.000 2.888 4 T HA 0.273 4.623 4.350 0.000 0.000 0.284 4 T C -0.535 174.266 174.700 0.168 0.000 1.017 4 T CA -1.047 61.152 62.100 0.164 0.000 1.022 4 T CB 1.570 70.547 68.868 0.181 0.000 1.013 4 T HN 0.353 nan 8.240 nan 0.000 0.465 5 K N 1.537 122.009 120.400 0.120 0.000 2.416 5 K HA 0.443 4.763 4.320 0.000 0.000 0.283 5 K C 0.641 177.312 176.600 0.119 0.000 1.037 5 K CA 0.087 56.419 56.287 0.075 0.000 0.995 5 K CB 0.172 32.694 32.500 0.037 0.000 0.938 5 K HN 0.614 nan 8.250 nan 0.000 0.475 6 A N 3.637 126.505 122.820 0.080 0.000 1.944 6 A HA 0.212 4.532 4.320 0.000 0.000 0.207 6 A C 0.269 177.876 177.584 0.037 0.000 1.265 6 A CA 0.844 52.951 52.037 0.117 0.000 0.712 6 A CB -0.412 18.621 19.000 0.056 0.000 0.915 6 A HN 0.989 nan 8.150 nan 0.000 0.470 7 C N -3.698 115.587 119.300 -0.025 0.000 3.284 7 C HA 0.719 5.179 4.460 0.000 0.000 0.348 7 C C -0.167 174.772 174.990 -0.086 0.000 1.448 7 C CA -0.557 58.436 59.018 -0.041 0.000 1.223 7 C CB 0.899 28.619 27.740 -0.033 0.000 1.588 7 C HN 0.285 nan 8.230 nan 0.000 0.451 8 S N 0.399 116.056 115.700 -0.071 0.000 2.632 8 S HA 0.433 4.903 4.470 0.000 0.000 0.271 8 S C 1.422 175.951 174.600 -0.118 0.000 1.260 8 S CA -0.085 58.060 58.200 -0.091 0.000 1.010 8 S CB 1.589 64.761 63.200 -0.047 0.000 0.965 8 S HN 1.780 nan 8.310 nan 0.000 0.534 9 V N -0.247 119.570 119.914 -0.162 0.000 2.594 9 V HA -0.140 3.980 4.120 0.000 0.000 0.253 9 V C 1.632 177.790 176.094 0.107 0.000 1.069 9 V CA 1.928 64.155 62.300 -0.121 0.000 1.082 9 V CB -0.934 30.825 31.823 -0.107 0.000 0.680 9 V HN 0.918 nan 8.190 nan 0.000 0.469 10 D N 0.156 120.585 120.400 0.050 0.000 2.355 10 D HA -0.118 4.522 4.640 0.000 0.000 0.218 10 D C 1.707 178.045 176.300 0.063 0.000 1.004 10 D CA 0.883 54.922 54.000 0.066 0.000 0.880 10 D CB -0.330 40.492 40.800 0.036 0.000 0.911 10 D HN 0.637 nan 8.370 nan 0.000 0.528 11 E N -0.238 119.995 120.200 0.055 0.000 2.481 11 E HA 0.064 4.414 4.350 0.000 0.000 0.195 11 E C -0.095 176.552 176.600 0.078 0.000 1.047 11 E CA 0.251 56.679 56.400 0.048 0.000 0.867 11 E CB 0.760 30.473 29.700 0.023 0.000 0.858 11 E HN 0.127 nan 8.360 nan 0.000 0.513 12 V N 2.644 122.644 119.914 0.144 0.000 2.465 12 V HA 0.202 4.322 4.120 0.000 0.000 0.263 12 V C -2.436 173.754 176.094 0.159 0.000 0.981 12 V CA -1.659 60.744 62.300 0.172 0.000 0.838 12 V CB 0.677 32.669 31.823 0.281 0.000 1.068 12 V HN -0.020 nan 8.190 nan 0.000 0.458 13 P HA 0.312 nan 4.420 nan 0.000 0.272 13 P C -2.770 174.529 177.300 -0.001 0.000 1.240 13 P CA -1.888 61.242 63.100 0.050 0.000 0.791 13 P CB -0.010 31.717 31.700 0.045 0.000 0.978 14 P HA 0.042 nan 4.420 nan 0.000 0.262 14 P C 1.012 178.307 177.300 -0.009 0.000 1.182 14 P CA 1.553 64.620 63.100 -0.054 0.000 0.761 14 P CB -0.336 31.336 31.700 -0.046 0.000 0.795 15 G N 1.191 109.990 108.800 -0.002 0.000 2.176 15 G HA2 -0.176 3.784 3.960 0.000 0.000 0.253 15 G HA3 -0.176 3.784 3.960 0.000 0.000 0.253 15 G C 0.065 175.003 174.900 0.063 0.000 0.979 15 G CA -0.243 44.871 45.100 0.024 0.000 0.641 15 G HN 0.517 nan 8.290 nan 0.000 0.530 16 E N -0.206 120.035 120.200 0.069 0.000 2.264 16 E HA 0.830 5.180 4.350 0.000 0.000 0.260 16 E C 0.223 176.887 176.600 0.106 0.000 0.961 16 E CA -0.036 56.417 56.400 0.088 0.000 0.834 16 E CB 1.968 31.707 29.700 0.065 0.000 1.230 16 E HN 0.949 nan 8.360 nan 0.000 0.412 17 A N 0.713 123.570 122.820 0.062 0.000 2.479 17 A HA 0.774 5.094 4.320 0.000 0.000 0.296 17 A C -1.511 176.017 177.584 -0.093 0.000 1.121 17 A CA -0.601 51.386 52.037 -0.082 0.000 0.743 17 A CB 1.331 20.213 19.000 -0.196 0.000 1.323 17 A HN 0.359 nan 8.150 nan 0.000 0.415 18 L N -0.018 121.106 121.223 -0.166 0.000 2.455 18 L HA 0.485 4.825 4.340 0.000 0.000 0.264 18 L C -0.498 176.288 176.870 -0.141 0.000 0.968 18 L CA -0.087 54.692 54.840 -0.102 0.000 0.827 18 L CB 2.210 44.246 42.059 -0.038 0.000 1.317 18 L HN 0.847 nan 8.230 nan 0.000 0.407 19 Q N 3.313 123.051 119.800 -0.104 0.000 2.267 19 Q HA 0.676 5.016 4.340 0.000 0.000 0.255 19 Q C -1.122 174.845 176.000 -0.054 0.000 0.923 19 Q CA -0.608 55.138 55.803 -0.095 0.000 0.925 19 Q CB 1.503 30.188 28.738 -0.089 0.000 1.195 19 Q HN 0.678 nan 8.270 nan 0.000 0.417 20 V N 0.178 120.075 119.914 -0.029 0.000 3.074 20 V HA 0.857 4.977 4.120 0.000 0.000 0.314 20 V C -0.815 175.284 176.094 0.007 0.000 1.117 20 V CA -0.713 61.595 62.300 0.014 0.000 1.014 20 V CB 2.181 34.058 31.823 0.090 0.000 1.057 20 V HN 0.768 nan 8.190 nan 0.000 0.438 21 S N 1.063 116.735 115.700 -0.047 0.000 2.595 21 S HA 0.721 5.191 4.470 0.000 0.000 0.281 21 S C -1.162 173.252 174.600 -0.311 0.000 1.117 21 S CA -0.496 57.624 58.200 -0.133 0.000 0.873 21 S CB 1.459 64.589 63.200 -0.116 0.000 1.108 21 S HN 1.184 nan 8.310 nan 0.000 0.477 22 H N 1.128 119.864 119.070 -0.556 0.000 3.099 22 H HA 0.205 4.761 4.556 0.000 0.000 0.342 22 H C -0.754 174.347 175.328 -0.379 0.000 1.054 22 H CA -0.085 55.547 56.048 -0.694 0.000 1.328 22 H CB 1.028 29.824 29.762 -1.610 0.000 1.876 22 H HN 0.757 nan 8.280 nan 0.000 0.495 23 D N 2.669 122.719 120.400 -0.584 0.000 3.845 23 D HA -0.267 4.373 4.640 0.000 0.000 0.144 23 D C 0.941 177.132 176.300 -0.182 0.000 0.889 23 D CA 2.159 55.969 54.000 -0.318 0.000 1.096 23 D CB -1.155 39.527 40.800 -0.196 0.000 0.515 23 D HN 0.615 nan 8.370 nan 0.000 0.525 24 A N 0.606 123.364 122.820 -0.103 0.000 2.348 24 A HA 0.185 4.505 4.320 0.000 0.000 0.224 24 A C 0.596 178.156 177.584 -0.040 0.000 1.227 24 A CA 0.365 52.362 52.037 -0.066 0.000 0.885 24 A CB 0.044 19.021 19.000 -0.039 0.000 0.933 24 A HN 0.351 nan 8.150 nan 0.000 0.506 25 Q N 1.018 120.801 119.800 -0.029 0.000 2.293 25 Q HA 0.377 4.717 4.340 0.000 0.000 0.251 25 Q C -0.740 175.260 176.000 0.001 0.000 0.930 25 Q CA -0.077 55.743 55.803 0.029 0.000 0.893 25 Q CB 0.977 29.784 28.738 0.114 0.000 1.215 25 Q HN 0.032 nan 8.270 nan 0.000 0.425 26 K N 1.759 122.172 120.400 0.022 0.000 2.244 26 K HA 0.566 4.886 4.320 0.000 0.000 0.260 26 K C -1.073 175.539 176.600 0.021 0.000 0.951 26 K CA -0.657 55.632 56.287 0.002 0.000 0.826 26 K CB 2.037 34.523 32.500 -0.023 0.000 1.108 26 K HN 0.346 nan 8.250 nan 0.000 0.433 27 V N 1.294 121.211 119.914 0.005 0.000 2.656 27 V HA 0.534 4.654 4.120 0.000 0.000 0.307 27 V C -0.498 175.551 176.094 -0.075 0.000 1.051 27 V CA -1.168 61.104 62.300 -0.047 0.000 0.893 27 V CB 1.958 33.694 31.823 -0.145 0.000 0.999 27 V HN 0.858 nan 8.190 nan 0.000 0.426 28 A N 5.636 128.396 122.820 -0.099 0.000 2.290 28 A HA 0.804 5.124 4.320 0.000 0.000 0.310 28 A C -0.635 176.750 177.584 -0.332 0.000 1.202 28 A CA -0.410 51.447 52.037 -0.300 0.000 0.837 28 A CB 0.291 19.058 19.000 -0.389 0.000 1.139 28 A HN 0.588 nan 8.150 nan 0.000 0.509 29 I N 2.563 122.914 120.570 -0.365 0.000 2.354 29 I HA 0.412 4.582 4.170 0.000 0.000 0.292 29 I C -0.880 175.066 176.117 -0.286 0.000 0.989 29 I CA -0.381 60.822 61.300 -0.161 0.000 1.188 29 I CB 0.506 38.502 38.000 -0.006 0.000 1.342 29 I HN 0.493 nan 8.210 nan 0.000 0.457 30 F N 4.279 124.342 119.950 0.187 0.000 2.508 30 F HA 0.392 4.919 4.527 -0.000 0.000 0.325 30 F C 0.616 176.465 175.800 0.083 0.000 1.090 30 F CA -0.757 57.326 58.000 0.138 0.000 0.945 30 F CB 1.537 40.625 39.000 0.146 0.000 1.156 30 F HN 0.375 nan 8.300 nan 0.000 0.463 31 N N 2.392 121.152 118.700 0.100 0.000 2.476 31 N HA 0.349 5.089 4.740 0.000 0.000 0.257 31 N C -1.691 173.767 175.510 -0.086 0.000 0.970 31 N CA -0.207 52.674 53.050 -0.281 0.000 0.938 31 N CB 1.373 39.550 38.487 -0.517 0.000 1.144 31 N HN 0.359 nan 8.380 nan 0.000 0.500 32 V N 3.694 123.607 119.914 -0.000 0.000 2.311 32 V HA 0.201 4.321 4.120 0.000 0.000 0.275 32 V C 0.330 176.418 176.094 -0.010 0.000 1.022 32 V CA -0.688 61.638 62.300 0.044 0.000 0.830 32 V CB 0.839 32.743 31.823 0.136 0.000 1.012 32 V HN 0.708 nan 8.190 nan 0.000 0.452 33 D N 4.533 124.907 120.400 -0.044 0.000 2.701 33 D HA -0.206 4.434 4.640 0.000 0.000 0.235 33 D C 1.350 177.611 176.300 -0.066 0.000 1.155 33 D CA 1.877 55.853 54.000 -0.040 0.000 0.649 33 D CB -1.010 39.784 40.800 -0.010 0.000 1.050 33 D HN 1.353 nan 8.370 nan 0.000 0.425 34 G N -0.446 108.265 108.800 -0.149 0.000 2.179 34 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 34 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 34 G C 0.139 174.916 174.900 -0.205 0.000 0.977 34 G CA 0.531 45.530 45.100 -0.168 0.000 0.641 34 G HN 0.530 nan 8.290 nan 0.000 0.533 35 E N -0.586 119.474 120.200 -0.235 0.000 2.191 35 E HA 0.644 4.994 4.350 0.000 0.000 0.274 35 E C -0.759 175.546 176.600 -0.492 0.000 0.948 35 E CA -0.796 55.453 56.400 -0.251 0.000 0.802 35 E CB 1.014 30.616 29.700 -0.163 0.000 1.137 35 E HN 0.138 nan 8.360 nan 0.000 0.397 36 F N 1.908 121.603 119.950 -0.425 0.000 2.450 36 F HA 0.504 5.031 4.527 -0.000 0.000 0.332 36 F C -0.332 175.101 175.800 -0.611 0.000 1.093 36 F CA -0.531 57.282 58.000 -0.312 0.000 1.003 36 F CB 0.860 39.765 39.000 -0.159 0.000 1.151 36 F HN 0.333 nan 8.300 nan 0.000 0.474 37 F N 1.144 121.264 119.950 0.282 0.000 2.578 37 F HA 0.732 5.259 4.527 0.000 0.000 0.311 37 F C -0.342 175.622 175.800 0.273 0.000 1.094 37 F CA -1.062 57.084 58.000 0.243 0.000 0.923 37 F CB 1.968 41.094 39.000 0.210 0.000 1.230 37 F HN 0.501 nan 8.300 nan 0.000 0.450 38 A N 1.576 124.628 122.820 0.387 0.000 2.343 38 A HA 0.827 5.147 4.320 0.000 0.000 0.308 38 A C -0.495 177.312 177.584 0.372 0.000 1.092 38 A CA -0.498 51.696 52.037 0.262 0.000 0.751 38 A CB 1.151 20.195 19.000 0.073 0.000 1.203 38 A HN 0.791 nan 8.150 nan 0.000 0.452 39 T N -0.397 114.373 114.554 0.359 0.000 2.887 39 T HA 0.607 4.957 4.350 0.000 0.000 0.292 39 T C -0.108 174.798 174.700 0.344 0.000 1.087 39 T CA -0.719 61.607 62.100 0.376 0.000 1.009 39 T CB 1.011 70.064 68.868 0.308 0.000 1.203 39 T HN 0.997 nan 8.240 nan 0.000 0.518 40 Q N 0.716 120.726 119.800 0.350 0.000 2.386 40 Q HA 0.089 4.429 4.340 0.000 0.000 0.282 40 Q C -0.048 176.022 176.000 0.117 0.000 1.050 40 Q CA 0.025 55.980 55.803 0.253 0.000 0.918 40 Q CB 0.382 29.224 28.738 0.175 0.000 1.266 40 Q HN 0.759 nan 8.270 nan 0.000 0.423 41 D N 1.395 121.837 120.400 0.070 0.000 2.213 41 D HA -0.078 4.562 4.640 0.000 0.000 0.205 41 D C -0.077 176.235 176.300 0.020 0.000 0.961 41 D CA 0.717 54.732 54.000 0.024 0.000 0.853 41 D CB 0.400 41.188 40.800 -0.019 0.000 0.967 41 D HN 0.576 nan 8.370 nan 0.000 0.496 42 Q N 0.695 120.510 119.800 0.025 0.000 2.296 42 Q HA 0.122 4.462 4.340 0.000 0.000 0.262 42 Q C -0.317 175.703 176.000 0.034 0.000 0.981 42 Q CA -0.486 55.340 55.803 0.040 0.000 0.905 42 Q CB 1.420 30.189 28.738 0.052 0.000 1.186 42 Q HN 0.277 nan 8.270 nan 0.000 0.399 43 C N 3.144 122.510 119.300 0.111 0.000 2.563 43 C HA -0.027 4.433 4.460 0.000 0.000 0.411 43 C C 2.079 177.193 174.990 0.206 0.000 1.386 43 C CA 0.555 59.681 59.018 0.180 0.000 1.703 43 C CB -0.234 27.746 27.740 0.400 0.000 2.596 43 C HN 1.005 nan 8.230 nan 0.000 0.605 44 T N 1.518 116.227 114.554 0.259 0.000 3.085 44 T HA -0.087 4.263 4.350 0.000 0.000 0.263 44 T C 1.594 176.473 174.700 0.300 0.000 1.127 44 T CA 1.623 63.867 62.100 0.241 0.000 1.103 44 T CB -0.507 68.514 68.868 0.255 0.000 0.921 44 T HN 0.943 nan 8.240 nan 0.000 0.510 45 H N 1.490 120.726 119.070 0.277 0.000 2.287 45 H HA 0.198 4.754 4.556 -0.000 0.000 0.309 45 H C 1.867 177.310 175.328 0.192 0.000 1.059 45 H CA 1.372 57.547 56.048 0.212 0.000 1.357 45 H CB -0.076 29.822 29.762 0.226 0.000 1.409 45 H HN 0.503 nan 8.280 nan 0.000 0.515 46 G N -0.887 107.981 108.800 0.113 0.000 4.110 46 G HA2 0.192 4.152 3.960 0.000 0.000 0.292 46 G HA3 0.192 4.152 3.960 0.000 0.000 0.292 46 G C -0.245 174.779 174.900 0.207 0.000 1.020 46 G CA 0.155 45.290 45.100 0.059 0.000 0.808 46 G HN 0.522 nan 8.290 nan 0.000 0.474 47 E N -1.778 118.556 120.200 0.223 0.000 3.916 47 E HA -0.172 4.178 4.350 0.000 0.000 0.331 47 E C 0.361 177.116 176.600 0.259 0.000 0.729 47 E CA 0.401 56.920 56.400 0.198 0.000 1.222 47 E CB -1.221 28.563 29.700 0.141 0.000 1.633 47 E HN 0.651 nan 8.360 nan 0.000 0.437 48 W N 2.110 123.464 121.300 0.089 0.000 2.193 48 W HA 0.163 4.823 4.660 0.000 0.000 0.338 48 W C 0.972 177.538 176.519 0.078 0.000 1.310 48 W CA 0.598 57.986 57.345 0.071 0.000 1.243 48 W CB 0.864 30.362 29.460 0.063 0.000 1.165 48 W HN -0.016 nan 8.180 nan 0.000 0.566 49 S N 4.955 120.397 115.700 -0.429 0.000 2.515 49 S HA -0.001 4.469 4.470 0.000 0.000 0.285 49 S C 1.106 175.684 174.600 -0.036 0.000 1.265 49 S CA -0.213 57.847 58.200 -0.233 0.000 1.079 49 S CB 0.500 63.497 63.200 -0.339 0.000 0.877 49 S HN 0.543 nan 8.310 nan 0.000 0.493 50 L N 4.650 125.921 121.223 0.080 0.000 2.179 50 L HA -0.035 4.305 4.340 0.000 0.000 0.208 50 L C 2.758 179.746 176.870 0.197 0.000 1.096 50 L CA 1.221 56.187 54.840 0.211 0.000 0.779 50 L CB -0.606 41.626 42.059 0.288 0.000 0.922 50 L HN 0.848 nan 8.230 nan 0.000 0.443 51 S N -0.864 114.856 115.700 0.033 0.000 2.395 51 S HA -0.089 4.381 4.470 0.000 0.000 0.225 51 S C 1.673 176.263 174.600 -0.016 0.000 1.027 51 S CA 0.608 58.765 58.200 -0.072 0.000 0.965 51 S CB -0.136 62.931 63.200 -0.222 0.000 0.812 51 S HN 0.460 nan 8.310 nan 0.000 0.482 52 E N 0.831 121.007 120.200 -0.041 0.000 2.216 52 E HA 0.151 4.501 4.350 0.000 0.000 0.192 52 E C 2.079 178.690 176.600 0.018 0.000 0.973 52 E CA 0.567 56.943 56.400 -0.039 0.000 0.851 52 E CB -0.192 29.441 29.700 -0.110 0.000 0.804 52 E HN 0.673 nan 8.360 nan 0.000 0.477 53 G N 1.213 110.031 108.800 0.030 0.000 2.656 53 G HA2 0.082 4.042 3.960 0.000 0.000 0.211 53 G HA3 0.082 4.042 3.960 0.000 0.000 0.211 53 G C 0.766 175.836 174.900 0.284 0.000 1.137 53 G CA 0.347 45.572 45.100 0.208 0.000 0.802 53 G HN 0.218 nan 8.290 nan 0.000 0.527 54 G N -1.013 107.942 108.800 0.259 0.000 2.562 54 G HA2 0.436 4.396 3.960 0.000 0.000 0.275 54 G HA3 0.436 4.396 3.960 0.000 0.000 0.275 54 G C -1.323 173.759 174.900 0.304 0.000 1.196 54 G CA -0.759 44.516 45.100 0.291 0.000 0.908 54 G HN 0.210 nan 8.290 nan 0.000 0.524 55 Y N 1.181 121.567 120.300 0.145 0.000 2.328 55 Y HA 0.540 5.090 4.550 0.000 0.000 0.337 55 Y C -0.634 175.324 175.900 0.096 0.000 0.966 55 Y CA -1.323 56.842 58.100 0.109 0.000 1.136 55 Y CB 1.575 40.081 38.460 0.076 0.000 1.170 55 Y HN 0.417 nan 8.280 nan 0.000 0.470 56 L N 6.918 127.990 121.223 -0.252 0.000 2.283 56 L HA 0.295 4.635 4.340 0.000 0.000 0.287 56 L C -1.056 175.413 176.870 -0.669 0.000 1.073 56 L CA 0.155 54.795 54.840 -0.335 0.000 0.822 56 L CB 0.501 42.534 42.059 -0.043 0.000 1.186 56 L HN 0.745 nan 8.230 nan 0.000 0.436 57 D N 4.648 124.668 120.400 -0.632 0.000 2.461 57 D HA 0.560 5.200 4.640 0.000 0.000 0.240 57 D C 0.709 176.856 176.300 -0.254 0.000 1.094 57 D CA 0.729 54.429 54.000 -0.500 0.000 0.868 57 D CB 0.828 41.362 40.800 -0.443 0.000 1.062 57 D HN 0.831 nan 8.370 nan 0.000 0.530 58 G N 4.822 113.516 108.800 -0.177 0.000 2.565 58 G HA2 -0.343 3.617 3.960 0.000 0.000 0.295 58 G HA3 -0.343 3.617 3.960 0.000 0.000 0.295 58 G C 0.576 175.379 174.900 -0.162 0.000 1.165 58 G CA 0.606 45.629 45.100 -0.128 0.000 0.977 58 G HN 0.652 nan 8.290 nan 0.000 0.546 59 D N 0.202 120.492 120.400 -0.184 0.000 2.358 59 D HA 0.394 5.034 4.640 0.000 0.000 0.224 59 D C 0.492 176.607 176.300 -0.307 0.000 1.123 59 D CA 0.250 54.087 54.000 -0.272 0.000 0.833 59 D CB 0.403 41.022 40.800 -0.302 0.000 0.946 59 D HN 0.564 nan 8.370 nan 0.000 0.505 60 V N 0.916 120.675 119.914 -0.259 0.000 2.409 60 V HA 0.312 4.432 4.120 0.000 0.000 0.291 60 V C -0.292 175.659 176.094 -0.238 0.000 1.020 60 V CA -1.157 61.008 62.300 -0.225 0.000 0.848 60 V CB 1.944 33.671 31.823 -0.160 0.000 0.990 60 V HN 0.082 nan 8.190 nan 0.000 0.430 61 V N 5.381 125.172 119.914 -0.206 0.000 2.407 61 V HA 0.489 4.609 4.120 0.000 0.000 0.278 61 V C 0.026 176.148 176.094 0.048 0.000 1.037 61 V CA -0.154 62.083 62.300 -0.106 0.000 0.900 61 V CB 1.593 33.343 31.823 -0.122 0.000 0.983 61 V HN 1.016 nan 8.190 nan 0.000 0.459 62 E N 5.629 125.877 120.200 0.081 0.000 2.156 62 E HA 0.298 4.648 4.350 0.000 0.000 0.279 62 E C -0.776 175.953 176.600 0.214 0.000 0.965 62 E CA -0.661 55.821 56.400 0.137 0.000 0.789 62 E CB 1.293 31.088 29.700 0.159 0.000 1.098 62 E HN 0.885 nan 8.360 nan 0.000 0.397 63 C N 4.416 123.849 119.300 0.223 0.000 2.576 63 C HA 0.136 4.596 4.460 0.000 0.000 0.401 63 C C 1.940 177.037 174.990 0.178 0.000 1.314 63 C CA 0.240 59.420 59.018 0.270 0.000 1.855 63 C CB -0.519 27.415 27.740 0.323 0.000 2.537 63 C HN 0.879 nan 8.230 nan 0.000 0.578 64 S N 4.471 120.291 115.700 0.201 0.000 2.481 64 S HA -0.125 4.345 4.470 0.000 0.000 0.231 64 S C 1.401 175.932 174.600 -0.116 0.000 0.996 64 S CA 0.744 58.995 58.200 0.085 0.000 0.942 64 S CB -0.270 63.026 63.200 0.159 0.000 0.768 64 S HN 0.800 nan 8.310 nan 0.000 0.520 65 L N 1.477 122.536 121.223 -0.273 0.000 2.034 65 L HA 0.216 4.556 4.340 0.000 0.000 0.203 65 L C 1.404 177.919 176.870 -0.592 0.000 1.074 65 L CA 1.815 56.266 54.840 -0.648 0.000 0.748 65 L CB -0.433 41.039 42.059 -0.979 0.000 0.905 65 L HN 0.442 nan 8.230 nan 0.000 0.439 66 H N -2.308 116.763 119.070 0.001 0.000 2.916 66 H HA 0.265 4.821 4.556 -0.000 0.000 0.262 66 H C 0.008 175.319 175.328 -0.030 0.000 1.178 66 H CA 0.103 56.151 56.048 -0.001 0.000 1.090 66 H CB 0.606 30.397 29.762 0.048 0.000 1.657 66 H HN -0.039 nan 8.280 nan 0.000 0.601 67 M N -0.542 119.095 119.600 0.061 0.000 2.921 67 M HA -0.124 4.356 4.480 0.000 0.000 0.206 67 M C 0.786 177.083 176.300 -0.005 0.000 0.574 67 M CA 0.764 56.084 55.300 0.034 0.000 0.746 67 M CB -2.432 30.179 32.600 0.018 0.000 2.693 67 M HN 0.416 nan 8.290 nan 0.000 0.439 68 G N 1.565 110.357 108.800 -0.014 0.000 2.559 68 G HA2 0.335 4.295 3.960 0.000 0.000 0.235 68 G HA3 0.335 4.295 3.960 0.000 0.000 0.235 68 G C 0.211 175.007 174.900 -0.174 0.000 1.266 68 G CA -0.218 44.797 45.100 -0.141 0.000 0.847 68 G HN 0.447 nan 8.290 nan 0.000 0.583 69 K N -0.066 120.104 120.400 -0.383 0.000 2.469 69 K HA 0.552 4.872 4.320 0.000 0.000 0.254 69 K C -1.563 174.711 176.600 -0.543 0.000 0.939 69 K CA -0.513 55.600 56.287 -0.289 0.000 0.812 69 K CB 2.349 34.754 32.500 -0.159 0.000 1.301 69 K HN 0.383 nan 8.250 nan 0.000 0.433 70 F N 0.143 120.054 119.950 -0.065 0.000 2.588 70 F HA 0.312 4.839 4.527 -0.000 0.000 0.310 70 F C -0.102 175.597 175.800 -0.168 0.000 1.082 70 F CA -1.063 56.884 58.000 -0.088 0.000 0.929 70 F CB 1.361 40.331 39.000 -0.050 0.000 1.254 70 F HN 0.449 nan 8.300 nan 0.000 0.455 71 C N 3.708 123.015 119.300 0.012 0.000 2.482 71 C HA 0.415 4.875 4.460 0.000 0.000 0.378 71 C C 1.757 176.633 174.990 -0.191 0.000 1.284 71 C CA -0.299 58.637 59.018 -0.136 0.000 1.826 71 C CB -0.523 27.129 27.740 -0.147 0.000 2.473 71 C HN 0.828 nan 8.230 nan 0.000 0.562 72 V N 4.973 124.662 119.914 -0.374 0.000 2.970 72 V HA -0.016 4.104 4.120 0.000 0.000 0.260 72 V C 2.286 178.121 176.094 -0.430 0.000 1.100 72 V CA 1.285 63.312 62.300 -0.454 0.000 1.122 72 V CB -0.979 30.336 31.823 -0.847 0.000 0.721 72 V HN 0.943 nan 8.190 nan 0.000 0.483 73 R N 1.533 121.660 120.500 -0.621 0.000 2.062 73 R HA -0.039 4.301 4.340 0.000 0.000 0.229 73 R C 2.427 178.653 176.300 -0.124 0.000 1.128 73 R CA 2.104 57.848 56.100 -0.592 0.000 0.960 73 R CB -0.514 29.472 30.300 -0.524 0.000 0.855 73 R HN 0.764 nan 8.270 nan 0.000 0.432 74 T N -4.757 109.729 114.554 -0.113 0.000 2.985 74 T HA 0.253 4.603 4.350 0.000 0.000 0.254 74 T C 1.337 176.046 174.700 0.016 0.000 1.021 74 T CA 0.434 62.517 62.100 -0.029 0.000 0.957 74 T CB 1.233 70.045 68.868 -0.094 0.000 1.047 74 T HN 0.382 nan 8.240 nan 0.000 0.511 75 G N 1.866 110.669 108.800 0.004 0.000 2.179 75 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 75 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 75 G C 0.029 175.016 174.900 0.145 0.000 0.977 75 G CA 0.187 45.332 45.100 0.075 0.000 0.641 75 G HN 0.668 nan 8.290 nan 0.000 0.533 76 K N 0.392 120.793 120.400 0.001 0.000 2.382 76 K HA 0.419 4.739 4.320 0.000 0.000 0.275 76 K C 0.808 177.443 176.600 0.059 0.000 1.009 76 K CA -0.384 55.861 56.287 -0.071 0.000 0.970 76 K CB 1.417 33.740 32.500 -0.296 0.000 0.934 76 K HN 0.050 nan 8.250 nan 0.000 0.479 77 V N 4.414 124.356 119.914 0.047 0.000 2.521 77 V HA -0.025 4.095 4.120 0.000 0.000 0.286 77 V C 1.086 177.083 176.094 -0.161 0.000 1.034 77 V CA 0.417 62.645 62.300 -0.119 0.000 1.045 77 V CB 0.865 32.622 31.823 -0.110 0.000 0.974 77 V HN 0.721 nan 8.190 nan 0.000 0.480 78 K N 2.051 122.315 120.400 -0.226 0.000 2.367 78 K HA 0.264 4.584 4.320 0.000 0.000 0.195 78 K C 0.472 176.970 176.600 -0.170 0.000 1.060 78 K CA 0.302 56.489 56.287 -0.167 0.000 1.022 78 K CB 1.136 33.551 32.500 -0.141 0.000 0.894 78 K HN 0.597 nan 8.250 nan 0.000 0.540 79 S N 1.360 116.919 115.700 -0.235 0.000 2.543 79 S HA 0.431 4.901 4.470 0.000 0.000 0.271 79 S C -2.901 171.560 174.600 -0.232 0.000 1.148 79 S CA -1.245 56.841 58.200 -0.190 0.000 0.914 79 S CB 1.909 65.021 63.200 -0.145 0.000 1.096 79 S HN -0.186 nan 8.310 nan 0.000 0.471 80 P HA 0.314 nan 4.420 nan 0.000 0.275 80 P C -2.220 174.954 177.300 -0.211 0.000 1.266 80 P CA -1.024 61.964 63.100 -0.188 0.000 0.793 80 P CB -0.317 31.302 31.700 -0.134 0.000 1.074 81 P HA 0.047 nan 4.420 nan 0.000 0.220 81 P C -1.804 175.306 177.300 -0.317 0.000 1.148 81 P CA 1.175 64.020 63.100 -0.425 0.000 0.803 81 P CB -1.922 29.202 31.700 -0.960 0.000 0.782 82 P HA -0.044 nan 4.420 nan 0.000 0.267 82 P C 0.539 177.832 177.300 -0.013 0.000 1.200 82 P CA 0.379 63.475 63.100 -0.007 0.000 0.772 82 P CB 0.159 31.822 31.700 -0.063 0.000 0.855 83 C N -0.011 119.340 119.300 0.084 0.000 3.512 83 C HA 0.392 4.852 4.460 0.000 0.000 0.276 83 C C -0.101 174.956 174.990 0.112 0.000 1.592 83 C CA -0.395 58.662 59.018 0.065 0.000 1.803 83 C CB -0.607 27.164 27.740 0.051 0.000 2.996 83 C HN 0.381 nan 8.230 nan 0.000 0.590 84 E N 2.605 122.912 120.200 0.179 0.000 2.248 84 E HA 0.492 4.843 4.350 0.000 0.000 0.267 84 E C -2.762 174.003 176.600 0.274 0.000 0.877 84 E CA -1.290 55.220 56.400 0.183 0.000 0.759 84 E CB 2.848 32.640 29.700 0.154 0.000 1.182 84 E HN 0.223 nan 8.360 nan 0.000 0.418 85 P HA 0.230 nan 4.420 nan 0.000 0.276 85 P C -0.153 177.250 177.300 0.172 0.000 1.252 85 P CA -0.457 62.820 63.100 0.295 0.000 0.802 85 P CB 0.990 32.897 31.700 0.345 0.000 1.035 86 L N 0.983 122.256 121.223 0.084 0.000 2.397 86 L HA 0.228 4.568 4.340 0.000 0.000 0.271 86 L C 1.241 178.121 176.870 0.017 0.000 1.148 86 L CA -0.445 54.365 54.840 -0.051 0.000 0.825 86 L CB -0.081 41.877 42.059 -0.170 0.000 1.117 86 L HN 0.275 nan 8.230 nan 0.000 0.456 87 K N 2.142 122.540 120.400 -0.005 0.000 2.448 87 K HA 0.226 4.546 4.320 0.000 0.000 0.278 87 K C -0.512 176.055 176.600 -0.056 0.000 1.009 87 K CA -0.191 56.054 56.287 -0.071 0.000 0.995 87 K CB 0.831 33.249 32.500 -0.138 0.000 0.917 87 K HN 0.442 nan 8.250 nan 0.000 0.481 88 V N 0.650 120.495 119.914 -0.115 0.000 2.628 88 V HA 0.487 4.607 4.120 0.000 0.000 0.306 88 V C -1.160 174.843 176.094 -0.152 0.000 1.045 88 V CA -1.022 61.279 62.300 0.000 0.000 0.905 88 V CB 0.816 32.688 31.823 0.081 0.000 0.997 88 V HN 0.524 nan 8.190 nan 0.000 0.436 89 Y N 3.805 124.126 120.300 0.035 0.000 2.409 89 Y HA 0.688 5.237 4.550 -0.000 0.000 0.339 89 Y C -2.215 173.688 175.900 0.005 0.000 1.033 89 Y CA -2.684 55.400 58.100 -0.027 0.000 1.094 89 Y CB 2.083 40.471 38.460 -0.121 0.000 1.210 89 Y HN 0.515 nan 8.280 nan 0.000 0.456 90 P HA 0.197 nan 4.420 nan 0.000 0.271 90 P C -0.740 176.726 177.300 0.277 0.000 1.216 90 P CA 0.224 63.434 63.100 0.182 0.000 0.771 90 P CB 1.458 33.238 31.700 0.134 0.000 0.864 91 I N 2.586 123.292 120.570 0.226 0.000 2.646 91 I HA 0.602 4.772 4.170 0.000 0.000 0.299 91 I C -0.492 175.601 176.117 -0.040 0.000 1.036 91 I CA -1.279 60.090 61.300 0.114 0.000 1.074 91 I CB 2.117 40.133 38.000 0.026 0.000 1.258 91 I HN 0.183 nan 8.210 nan 0.000 0.430 92 R N 7.080 127.441 120.500 -0.233 0.000 2.538 92 R HA 0.522 4.862 4.340 0.000 0.000 0.292 92 R C -2.050 174.063 176.300 -0.312 0.000 1.008 92 R CA -0.467 55.373 56.100 -0.432 0.000 0.896 92 R CB 0.995 30.709 30.300 -0.977 0.000 1.187 92 R HN 0.438 nan 8.270 nan 0.000 0.440 93 I N 3.430 123.851 120.570 -0.248 0.000 2.321 93 I HA 0.414 4.584 4.170 0.000 0.000 0.291 93 I C -0.266 175.738 176.117 -0.190 0.000 0.998 93 I CA -0.394 60.770 61.300 -0.227 0.000 1.227 93 I CB 1.429 39.320 38.000 -0.180 0.000 1.368 93 I HN 0.623 nan 8.210 nan 0.000 0.466 94 E N 4.678 124.771 120.200 -0.178 0.000 2.316 94 E HA 0.479 4.829 4.350 0.000 0.000 0.254 94 E C 0.427 176.961 176.600 -0.110 0.000 0.902 94 E CA 0.056 56.374 56.400 -0.137 0.000 0.801 94 E CB 1.907 31.521 29.700 -0.143 0.000 1.270 94 E HN 0.860 nan 8.360 nan 0.000 0.414 95 G N 5.059 113.807 108.800 -0.087 0.000 2.591 95 G HA2 -0.384 3.576 3.960 0.000 0.000 0.298 95 G HA3 -0.384 3.576 3.960 0.000 0.000 0.298 95 G C 0.804 175.656 174.900 -0.080 0.000 1.195 95 G CA 0.537 45.596 45.100 -0.068 0.000 0.989 95 G HN 0.545 nan 8.290 nan 0.000 0.551 96 R N 1.157 121.612 120.500 -0.076 0.000 2.317 96 R HA 0.206 4.546 4.340 0.000 0.000 0.208 96 R C -0.285 175.937 176.300 -0.130 0.000 0.914 96 R CA 0.360 56.408 56.100 -0.086 0.000 1.060 96 R CB -0.010 30.257 30.300 -0.056 0.000 1.015 96 R HN 0.461 nan 8.270 nan 0.000 0.498 97 D N 0.077 120.394 120.400 -0.138 0.000 2.210 97 D HA 0.125 4.765 4.640 0.000 0.000 0.249 97 D C -0.760 175.402 176.300 -0.231 0.000 1.078 97 D CA -0.210 53.699 54.000 -0.152 0.000 0.875 97 D CB 2.226 42.960 40.800 -0.109 0.000 1.175 97 D HN -0.195 nan 8.370 nan 0.000 0.440 98 V N 3.581 123.339 119.914 -0.259 0.000 2.350 98 V HA 0.290 4.410 4.120 0.000 0.000 0.276 98 V C 0.144 176.135 176.094 -0.171 0.000 1.028 98 V CA -0.555 61.560 62.300 -0.309 0.000 0.860 98 V CB 0.706 32.285 31.823 -0.407 0.000 0.990 98 V HN 0.287 nan 8.190 nan 0.000 0.453 99 L N 5.654 126.786 121.223 -0.151 0.000 2.331 99 L HA 0.777 5.117 4.340 0.000 0.000 0.275 99 L C -0.391 176.493 176.870 0.023 0.000 1.022 99 L CA -0.581 54.232 54.840 -0.044 0.000 0.812 99 L CB 2.053 44.090 42.059 -0.036 0.000 1.257 99 L HN 0.322 nan 8.230 nan 0.000 0.435 100 V N 0.135 120.046 119.914 -0.006 0.000 2.789 100 V HA 0.309 4.429 4.120 0.000 0.000 0.311 100 V C -1.054 174.863 176.094 -0.294 0.000 1.073 100 V CA -0.640 61.528 62.300 -0.220 0.000 0.921 100 V CB 2.191 33.497 31.823 -0.863 0.000 1.009 100 V HN 0.675 nan 8.190 nan 0.000 0.426 101 D N 2.634 122.816 120.400 -0.363 0.000 2.441 101 D HA 0.291 4.931 4.640 0.000 0.000 0.221 101 D C 0.533 176.715 176.300 -0.198 0.000 1.156 101 D CA -0.185 53.536 54.000 -0.465 0.000 0.896 101 D CB 0.649 40.940 40.800 -0.848 0.000 1.028 101 D HN 0.393 nan 8.370 nan 0.000 0.509 102 F N 1.228 121.096 119.950 -0.135 0.000 2.604 102 F HA -0.108 4.419 4.527 0.000 0.000 0.298 102 F C 2.521 178.394 175.800 0.121 0.000 1.131 102 F CA 0.582 58.571 58.000 -0.019 0.000 1.457 102 F CB 0.130 38.967 39.000 -0.272 0.000 1.095 102 F HN 0.346 nan 8.300 nan 0.000 0.574 103 S N -1.150 114.641 115.700 0.152 0.000 2.575 103 S HA 0.105 4.575 4.470 0.000 0.000 0.215 103 S C 1.468 176.080 174.600 0.020 0.000 0.966 103 S CA -0.142 58.114 58.200 0.093 0.000 0.911 103 S CB 0.035 63.258 63.200 0.038 0.000 0.780 103 S HN 0.089 nan 8.310 nan 0.000 0.514 104 R N 1.772 122.265 120.500 -0.012 0.000 2.633 104 R HA 0.518 4.858 4.340 0.000 0.000 0.348 104 R C 0.285 176.483 176.300 -0.170 0.000 1.100 104 R CA -0.084 55.961 56.100 -0.092 0.000 1.068 104 R CB -0.161 30.054 30.300 -0.143 0.000 1.351 104 R HN 0.503 nan 8.270 nan 0.000 0.575 105 A N 0.668 123.309 122.820 -0.299 0.000 2.555 105 A HA 0.479 4.799 4.320 0.000 0.000 0.233 105 A C 0.093 177.498 177.584 -0.298 0.000 1.060 105 A CA 0.610 52.287 52.037 -0.601 0.000 0.759 105 A CB 0.265 18.842 19.000 -0.706 0.000 0.995 105 A HN 0.382 nan 8.150 nan 0.000 0.506 106 A N 1.292 123.953 122.820 -0.265 0.000 2.602 106 A HA 0.713 5.033 4.320 0.000 0.000 0.290 106 A C -0.888 176.632 177.584 -0.106 0.000 1.114 106 A CA -0.622 51.330 52.037 -0.142 0.000 0.683 106 A CB 0.757 19.703 19.000 -0.091 0.000 1.281 106 A HN 0.852 nan 8.150 nan 0.000 0.416 107 L N 0.971 122.147 121.223 -0.078 0.000 2.334 107 L HA 0.507 4.847 4.340 0.000 0.000 0.272 107 L C 0.712 177.547 176.870 -0.058 0.000 1.020 107 L CA -1.105 53.697 54.840 -0.062 0.000 0.812 107 L CB 1.733 43.723 42.059 -0.114 0.000 1.264 107 L HN 1.102 nan 8.230 nan 0.000 0.439 108 H N 0.000 119.070 119.070 -0.000 0.000 2.539 108 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 108 H CA 0.000 56.051 56.048 0.006 0.000 1.023 108 H CB 0.000 29.769 29.762 0.012 0.000 1.292 108 H HN 0.000 nan 8.280 nan 0.000 0.496