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 2h75_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKIIHLTDDS FETDVLKADG AILVDFWAEW CGPCKMIAPI LDEIADEYQG DATA SEQUENCE KLTVAKLNID QNPGTAPKYG IRGIPTLLLF KNGEVAATKV GALSKGQLKE DATA SEQUENCE FLDANLA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.309 176.300 0.016 0.000 2.045 2 D CA 0.000 54.024 54.000 0.040 0.000 0.868 2 D CB 0.000 40.812 40.800 0.020 0.000 0.688 3 K N 0.171 120.567 120.400 -0.007 0.000 2.353 3 K HA 0.382 4.704 4.320 0.004 0.000 0.195 3 K C -0.020 176.543 176.600 -0.063 0.000 1.031 3 K CA -0.019 56.253 56.287 -0.025 0.000 1.079 3 K CB 1.352 33.841 32.500 -0.018 0.000 0.857 3 K HN 0.213 nan 8.250 nan 0.000 0.535 4 I N 1.976 122.483 120.570 -0.104 0.000 2.396 4 I HA 0.157 4.329 4.170 0.004 0.000 0.292 4 I C 0.006 175.933 176.117 -0.316 0.000 0.999 4 I CA -0.617 60.548 61.300 -0.224 0.000 1.310 4 I CB 1.179 38.997 38.000 -0.303 0.000 1.404 4 I HN -0.086 nan 8.210 nan 0.000 0.496 5 I N 5.961 126.365 120.570 -0.276 0.000 2.352 5 I HA 0.108 4.280 4.170 0.004 0.000 0.290 5 I C 0.010 175.943 176.117 -0.306 0.000 1.036 5 I CA -0.390 60.781 61.300 -0.215 0.000 1.336 5 I CB 0.087 38.004 38.000 -0.138 0.000 1.407 5 I HN 0.424 nan 8.210 nan 0.000 0.497 6 H N 7.729 126.798 119.070 -0.001 0.000 2.820 6 H HA 0.353 4.911 4.556 0.003 0.000 0.278 6 H C -0.110 175.241 175.328 0.037 0.000 1.142 6 H CA -0.362 55.706 56.048 0.033 0.000 1.346 6 H CB 0.524 30.312 29.762 0.043 0.000 1.438 6 H HN 0.410 nan 8.280 nan 0.000 0.473 7 L N 2.514 123.799 121.223 0.103 0.000 2.456 7 L HA 0.289 4.632 4.340 0.004 0.000 0.257 7 L C 1.213 178.161 176.870 0.130 0.000 1.162 7 L CA -0.352 54.547 54.840 0.098 0.000 0.808 7 L CB 0.992 43.118 42.059 0.112 0.000 1.136 7 L HN 0.576 nan 8.230 nan 0.000 0.466 8 T N -4.416 110.217 114.554 0.131 0.000 2.831 8 T HA 0.276 4.629 4.350 0.004 0.000 0.287 8 T C 0.293 175.079 174.700 0.144 0.000 1.070 8 T CA -0.767 61.401 62.100 0.114 0.000 1.010 8 T CB 1.595 70.513 68.868 0.083 0.000 1.264 8 T HN 0.421 nan 8.240 nan 0.000 0.532 9 D N 0.363 120.823 120.400 0.100 0.000 2.144 9 D HA -0.057 4.586 4.640 0.004 0.000 0.199 9 D C 1.376 177.751 176.300 0.125 0.000 0.984 9 D CA 1.176 55.233 54.000 0.095 0.000 0.834 9 D CB -0.062 40.767 40.800 0.048 0.000 0.955 9 D HN 0.567 nan 8.370 nan 0.000 0.465 10 D N -0.416 120.042 120.400 0.097 0.000 2.289 10 D HA -0.056 4.587 4.640 0.004 0.000 0.207 10 D C 1.784 178.139 176.300 0.091 0.000 0.966 10 D CA 0.517 54.568 54.000 0.085 0.000 0.868 10 D CB 0.054 40.888 40.800 0.056 0.000 0.943 10 D HN 0.164 nan 8.370 nan 0.000 0.514 11 S N -0.566 115.194 115.700 0.101 0.000 2.575 11 S HA 0.003 4.476 4.470 0.004 0.000 0.215 11 S C 1.568 176.211 174.600 0.072 0.000 0.966 11 S CA -0.494 57.747 58.200 0.068 0.000 0.911 11 S CB -0.306 62.923 63.200 0.048 0.000 0.780 11 S HN 0.038 nan 8.310 nan 0.000 0.514 12 F N 2.721 122.669 119.950 -0.004 0.000 2.102 12 F HA 0.029 4.557 4.527 0.002 0.000 0.298 12 F C 2.399 178.175 175.800 -0.041 0.000 1.105 12 F CA 2.003 59.990 58.000 -0.023 0.000 1.239 12 F CB -0.387 38.632 39.000 0.032 0.000 0.991 12 F HN 0.340 nan 8.300 nan 0.000 0.474 13 E N -0.706 119.544 120.200 0.083 0.000 2.038 13 E HA -0.224 4.129 4.350 0.004 0.000 0.195 13 E C 2.031 178.575 176.600 -0.093 0.000 1.000 13 E CA 2.075 58.477 56.400 0.004 0.000 0.803 13 E CB -0.211 29.532 29.700 0.071 0.000 0.750 13 E HN 0.379 nan 8.360 nan 0.000 0.448 14 T N 0.952 115.464 114.554 -0.069 0.000 2.737 14 T HA -0.125 4.227 4.350 0.004 0.000 0.265 14 T C 1.285 175.903 174.700 -0.137 0.000 1.038 14 T CA 1.410 63.463 62.100 -0.078 0.000 1.144 14 T CB -0.288 68.555 68.868 -0.043 0.000 0.866 14 T HN 0.164 nan 8.240 nan 0.000 0.434 15 D N 0.282 120.570 120.400 -0.187 0.000 2.149 15 D HA -0.003 4.640 4.640 0.004 0.000 0.201 15 D C 2.098 178.185 176.300 -0.354 0.000 0.972 15 D CA 0.724 54.585 54.000 -0.231 0.000 0.835 15 D CB -0.060 40.610 40.800 -0.215 0.000 0.966 15 D HN 0.261 nan 8.370 nan 0.000 0.476 16 V N -0.071 119.500 119.914 -0.570 0.000 2.840 16 V HA 0.056 4.178 4.120 0.004 0.000 0.234 16 V C 2.399 178.179 176.094 -0.523 0.000 1.159 16 V CA 0.152 61.991 62.300 -0.767 0.000 1.194 16 V CB -0.165 30.692 31.823 -1.610 0.000 0.971 16 V HN 0.064 nan 8.190 nan 0.000 0.494 17 L N 0.003 120.963 121.223 -0.438 0.000 2.093 17 L HA -0.059 4.283 4.340 0.004 0.000 0.208 17 L C 2.192 179.014 176.870 -0.080 0.000 1.085 17 L CA 1.541 56.284 54.840 -0.161 0.000 0.755 17 L CB -0.519 41.526 42.059 -0.023 0.000 0.904 17 L HN 0.304 nan 8.230 nan 0.000 0.435 18 K N 0.147 120.488 120.400 -0.098 0.000 2.404 18 K HA 0.223 4.545 4.320 0.004 0.000 0.194 18 K C 0.627 177.191 176.600 -0.060 0.000 1.023 18 K CA -0.147 56.107 56.287 -0.055 0.000 1.094 18 K CB 0.467 32.940 32.500 -0.046 0.000 0.841 18 K HN 0.132 nan 8.250 nan 0.000 0.523 19 A N 1.917 124.682 122.820 -0.091 0.000 2.440 19 A HA 0.020 4.342 4.320 0.004 0.000 0.251 19 A C -0.137 177.421 177.584 -0.043 0.000 1.089 19 A CA -0.164 51.827 52.037 -0.078 0.000 0.779 19 A CB 0.244 19.176 19.000 -0.114 0.000 1.022 19 A HN 0.053 nan 8.150 nan 0.000 0.492 20 D N 1.645 122.026 120.400 -0.031 0.000 2.713 20 D HA 0.460 5.102 4.640 0.004 0.000 0.229 20 D C 0.618 176.911 176.300 -0.013 0.000 1.136 20 D CA 1.500 55.490 54.000 -0.016 0.000 1.010 20 D CB -0.467 40.326 40.800 -0.013 0.000 1.084 20 D HN 0.898 nan 8.370 nan 0.000 0.495 21 G N -0.103 108.692 108.800 -0.009 0.000 2.368 21 G HA2 0.424 4.387 3.960 0.004 0.000 0.269 21 G HA3 0.424 4.387 3.960 0.004 0.000 0.269 21 G C -1.342 173.561 174.900 0.006 0.000 1.291 21 G CA -0.198 44.901 45.100 -0.001 0.000 0.903 21 G HN 0.375 nan 8.290 nan 0.000 0.483 22 A N -0.248 122.577 122.820 0.009 0.000 2.310 22 A HA 0.740 5.062 4.320 0.004 0.000 0.299 22 A C -0.254 177.337 177.584 0.013 0.000 1.147 22 A CA -0.317 51.733 52.037 0.022 0.000 0.818 22 A CB 0.289 19.296 19.000 0.012 0.000 1.096 22 A HN 0.867 nan 8.150 nan 0.000 0.495 23 I N 3.154 123.752 120.570 0.047 0.000 2.468 23 I HA 0.188 4.361 4.170 0.004 0.000 0.285 23 I C -0.924 175.250 176.117 0.094 0.000 1.039 23 I CA -0.458 60.849 61.300 0.011 0.000 1.074 23 I CB 1.419 39.355 38.000 -0.107 0.000 1.228 23 I HN 0.570 nan 8.210 nan 0.000 0.436 24 L N 8.380 129.625 121.223 0.036 0.000 2.312 24 L HA 0.351 4.693 4.340 0.004 0.000 0.287 24 L C -0.380 176.509 176.870 0.031 0.000 1.091 24 L CA 0.004 54.882 54.840 0.062 0.000 0.846 24 L CB 0.741 42.802 42.059 0.003 0.000 1.219 24 L HN 0.306 nan 8.230 nan 0.000 0.439 25 V N 4.272 124.247 119.914 0.102 0.000 2.465 25 V HA 0.266 4.388 4.120 0.004 0.000 0.279 25 V C -0.240 175.825 176.094 -0.049 0.000 1.045 25 V CA -0.593 61.694 62.300 -0.021 0.000 0.938 25 V CB 1.492 33.314 31.823 -0.001 0.000 0.986 25 V HN 0.727 nan 8.190 nan 0.000 0.467 26 D N 4.112 124.438 120.400 -0.123 0.000 2.427 26 D HA 0.352 4.994 4.640 0.004 0.000 0.226 26 D C -0.779 175.526 176.300 0.009 0.000 1.076 26 D CA -0.326 53.651 54.000 -0.038 0.000 0.849 26 D CB 0.506 41.252 40.800 -0.090 0.000 1.052 26 D HN 0.257 nan 8.370 nan 0.000 0.515 27 F N 5.239 125.300 119.950 0.186 0.000 2.421 27 F HA 0.401 4.930 4.527 0.003 0.000 0.358 27 F C 0.193 176.113 175.800 0.199 0.000 1.115 27 F CA -0.379 57.729 58.000 0.181 0.000 1.160 27 F CB 0.480 39.538 39.000 0.096 0.000 1.123 27 F HN 0.314 nan 8.300 nan 0.000 0.508 28 W N 2.368 123.697 121.300 0.049 0.000 3.042 28 W HA 0.879 5.541 4.660 0.003 0.000 0.342 28 W C -2.001 174.412 176.519 -0.178 0.000 1.240 28 W CA -1.893 55.398 57.345 -0.090 0.000 1.166 28 W CB 1.269 30.669 29.460 -0.101 0.000 1.469 28 W HN 0.638 nan 8.180 nan 0.000 0.579 29 A N 0.628 123.142 122.820 -0.510 0.000 2.556 29 A HA 0.482 4.804 4.320 0.004 0.000 0.294 29 A C 0.325 177.507 177.584 -0.671 0.000 1.091 29 A CA -0.047 51.425 52.037 -0.942 0.000 0.704 29 A CB 2.075 20.355 19.000 -1.200 0.000 1.300 29 A HN 0.724 nan 8.150 nan 0.000 0.406 30 E N 0.702 120.572 120.200 -0.551 0.000 2.150 30 E HA -0.127 4.225 4.350 0.004 0.000 0.193 30 E C 1.448 178.042 176.600 -0.010 0.000 0.985 30 E CA 2.346 58.698 56.400 -0.081 0.000 0.814 30 E CB -0.098 29.600 29.700 -0.003 0.000 0.752 30 E HN 0.782 nan 8.360 nan 0.000 0.466 31 W N -0.157 121.170 121.300 0.046 0.000 2.937 31 W HA 0.144 4.806 4.660 0.003 0.000 0.245 31 W C 0.199 176.755 176.519 0.061 0.000 1.306 31 W CA -0.064 57.307 57.345 0.044 0.000 1.470 31 W CB -1.286 28.183 29.460 0.014 0.000 1.132 31 W HN 0.110 nan 8.180 nan 0.000 0.675 32 C N 3.834 122.971 119.300 -0.272 0.000 2.349 32 C HA 0.569 5.031 4.460 0.004 0.000 0.348 32 C C 2.152 177.149 174.990 0.011 0.000 1.223 32 C CA 0.428 59.338 59.018 -0.180 0.000 1.746 32 C CB -0.101 27.307 27.740 -0.554 0.000 2.360 32 C HN 0.458 nan 8.230 nan 0.000 0.533 33 G N 6.834 115.690 108.800 0.094 0.000 2.459 33 G HA2 -0.111 3.851 3.960 0.004 0.000 0.217 33 G HA3 -0.111 3.851 3.960 0.004 0.000 0.217 33 G C -0.191 174.732 174.900 0.038 0.000 1.183 33 G CA 1.219 46.363 45.100 0.072 0.000 0.776 33 G HN 0.722 nan 8.290 nan 0.000 0.552 34 P HA -0.046 nan 4.420 nan 0.000 0.218 34 P C 1.776 179.072 177.300 -0.006 0.000 1.149 34 P CA 0.967 64.074 63.100 0.012 0.000 0.817 34 P CB -0.296 31.414 31.700 0.017 0.000 0.785 35 C N 0.749 120.050 119.300 0.002 0.000 2.413 35 C HA -0.110 4.353 4.460 0.004 0.000 0.276 35 C C 2.684 177.644 174.990 -0.050 0.000 1.236 35 C CA 1.045 60.068 59.018 0.008 0.000 1.735 35 C CB -1.481 26.328 27.740 0.115 0.000 2.031 35 C HN 0.303 nan 8.230 nan 0.000 0.474 36 K N 0.205 120.596 120.400 -0.015 0.000 2.148 36 K HA -0.127 4.195 4.320 0.004 0.000 0.204 36 K C 2.054 178.621 176.600 -0.056 0.000 1.050 36 K CA 1.211 57.472 56.287 -0.044 0.000 0.942 36 K CB -0.294 32.214 32.500 0.013 0.000 0.724 36 K HN 0.544 nan 8.250 nan 0.000 0.446 37 M N 1.309 120.889 119.600 -0.034 0.000 2.159 37 M HA -0.119 4.364 4.480 0.004 0.000 0.263 37 M C 2.004 178.272 176.300 -0.052 0.000 1.063 37 M CA 1.574 56.855 55.300 -0.032 0.000 1.110 37 M CB -0.045 32.546 32.600 -0.016 0.000 1.374 37 M HN 0.198 nan 8.290 nan 0.000 0.411 38 I N -2.466 118.061 120.570 -0.070 0.000 3.251 38 I HA 0.153 4.325 4.170 0.004 0.000 0.277 38 I C 2.108 178.152 176.117 -0.122 0.000 1.268 38 I CA 0.778 62.026 61.300 -0.086 0.000 1.449 38 I CB -0.678 37.271 38.000 -0.085 0.000 1.083 38 I HN 0.148 nan 8.210 nan 0.000 0.464 39 A N 3.029 125.752 122.820 -0.162 0.000 1.883 39 A HA -0.036 4.287 4.320 0.004 0.000 0.217 39 A C 0.441 177.937 177.584 -0.146 0.000 1.186 39 A CA 1.779 53.686 52.037 -0.216 0.000 0.624 39 A CB -2.068 16.760 19.000 -0.286 0.000 0.822 39 A HN 0.461 nan 8.150 nan 0.000 0.444 40 P HA -0.084 nan 4.420 nan 0.000 0.223 40 P C 1.377 178.644 177.300 -0.056 0.000 1.151 40 P CA 0.867 63.926 63.100 -0.068 0.000 0.787 40 P CB -0.130 31.541 31.700 -0.048 0.000 0.788 41 I N -0.671 119.863 120.570 -0.060 0.000 2.286 41 I HA -0.168 4.004 4.170 0.004 0.000 0.245 41 I C 2.548 178.636 176.117 -0.049 0.000 1.104 41 I CA 0.957 62.231 61.300 -0.043 0.000 1.397 41 I CB -0.564 37.411 38.000 -0.041 0.000 1.072 41 I HN -0.180 nan 8.210 nan 0.000 0.417 42 L N 0.241 121.415 121.223 -0.082 0.000 2.131 42 L HA -0.231 4.111 4.340 0.004 0.000 0.210 42 L C 2.068 178.894 176.870 -0.074 0.000 1.092 42 L CA 1.084 55.868 54.840 -0.093 0.000 0.759 42 L CB -0.729 41.244 42.059 -0.144 0.000 0.903 42 L HN 0.277 nan 8.230 nan 0.000 0.435 43 D N 0.159 120.517 120.400 -0.070 0.000 2.117 43 D HA -0.191 4.451 4.640 0.004 0.000 0.197 43 D C 2.099 178.388 176.300 -0.018 0.000 0.987 43 D CA 1.205 55.177 54.000 -0.048 0.000 0.829 43 D CB -0.046 40.727 40.800 -0.044 0.000 0.961 43 D HN 0.396 nan 8.370 nan 0.000 0.460 44 E N -0.070 120.124 120.200 -0.009 0.000 2.110 44 E HA -0.120 4.232 4.350 0.004 0.000 0.193 44 E C 2.131 178.764 176.600 0.056 0.000 0.988 44 E CA 0.345 56.756 56.400 0.017 0.000 0.804 44 E CB 0.140 29.851 29.700 0.017 0.000 0.745 44 E HN 0.197 nan 8.360 nan 0.000 0.458 45 I N 0.985 121.587 120.570 0.054 0.000 2.252 45 I HA -0.193 3.980 4.170 0.004 0.000 0.245 45 I C 2.508 178.701 176.117 0.125 0.000 1.102 45 I CA 0.984 62.352 61.300 0.114 0.000 1.385 45 I CB -1.448 36.539 38.000 -0.022 0.000 1.064 45 I HN 0.011 nan 8.210 nan 0.000 0.414 46 A N 0.768 123.609 122.820 0.036 0.000 1.892 46 A HA -0.250 4.072 4.320 0.004 0.000 0.218 46 A C 2.028 179.641 177.584 0.048 0.000 1.188 46 A CA 2.224 54.275 52.037 0.023 0.000 0.631 46 A CB -0.671 18.315 19.000 -0.024 0.000 0.822 46 A HN 0.367 nan 8.150 nan 0.000 0.447 47 D N -0.443 119.981 120.400 0.040 0.000 2.097 47 D HA -0.107 4.536 4.640 0.004 0.000 0.197 47 D C 2.019 178.340 176.300 0.036 0.000 0.984 47 D CA 1.510 55.527 54.000 0.029 0.000 0.826 47 D CB -0.399 40.410 40.800 0.015 0.000 0.973 47 D HN 0.672 nan 8.370 nan 0.000 0.460 48 E N -0.644 119.597 120.200 0.068 0.000 2.152 48 E HA -0.115 4.237 4.350 0.004 0.000 0.192 48 E C 0.978 177.521 176.600 -0.094 0.000 0.983 48 E CA 0.500 56.899 56.400 -0.000 0.000 0.818 48 E CB -0.046 29.667 29.700 0.021 0.000 0.758 48 E HN 0.426 nan 8.360 nan 0.000 0.467 49 Y N 1.302 121.593 120.300 -0.015 0.000 2.583 49 Y HA 0.086 4.638 4.550 0.004 0.000 0.294 49 Y C 0.491 176.380 175.900 -0.019 0.000 1.170 49 Y CA -0.422 57.669 58.100 -0.015 0.000 1.265 49 Y CB 0.369 38.822 38.460 -0.012 0.000 1.119 49 Y HN -0.171 nan 8.280 nan 0.000 0.522 50 Q N 0.966 120.801 119.800 0.059 0.000 2.362 50 Q HA -0.009 4.334 4.340 0.004 0.000 0.305 50 Q C 1.216 177.223 176.000 0.012 0.000 1.120 50 Q CA 1.484 57.302 55.803 0.025 0.000 1.011 50 Q CB 0.380 29.119 28.738 0.001 0.000 1.048 50 Q HN 0.837 nan 8.270 nan 0.000 0.386 51 G N 3.432 112.244 108.800 0.019 0.000 2.194 51 G HA2 -0.296 3.667 3.960 0.004 0.000 0.236 51 G HA3 -0.296 3.667 3.960 0.004 0.000 0.236 51 G C 0.904 175.817 174.900 0.021 0.000 0.987 51 G CA 0.417 45.523 45.100 0.010 0.000 0.635 51 G HN 0.557 nan 8.290 nan 0.000 0.520 52 K N -0.762 119.670 120.400 0.053 0.000 2.329 52 K HA 0.501 4.823 4.320 0.004 0.000 0.198 52 K C 0.612 177.259 176.600 0.079 0.000 1.085 52 K CA 1.275 57.610 56.287 0.079 0.000 0.961 52 K CB 0.444 33.029 32.500 0.142 0.000 0.971 52 K HN 0.720 nan 8.250 nan 0.000 0.502 53 L N -2.754 118.519 121.223 0.084 0.000 2.671 53 L HA 0.470 4.812 4.340 0.004 0.000 0.259 53 L C -1.134 175.747 176.870 0.017 0.000 1.021 53 L CA -0.833 54.029 54.840 0.037 0.000 0.871 53 L CB 1.603 43.671 42.059 0.015 0.000 1.472 53 L HN -0.247 nan 8.230 nan 0.000 0.410 54 T N 0.353 114.896 114.554 -0.017 0.000 2.888 54 T HA 0.778 5.131 4.350 0.004 0.000 0.284 54 T C -0.362 174.301 174.700 -0.062 0.000 1.017 54 T CA -0.633 61.443 62.100 -0.041 0.000 1.022 54 T CB 1.939 70.770 68.868 -0.063 0.000 1.013 54 T HN 0.552 nan 8.240 nan 0.000 0.465 55 V N 1.762 121.629 119.914 -0.079 0.000 2.539 55 V HA 0.807 4.929 4.120 0.004 0.000 0.292 55 V C 0.148 176.154 176.094 -0.146 0.000 1.045 55 V CA -0.714 61.523 62.300 -0.104 0.000 0.945 55 V CB 1.124 32.882 31.823 -0.109 0.000 0.993 55 V HN 1.147 nan 8.190 nan 0.000 0.464 56 A N 4.654 127.382 122.820 -0.153 0.000 2.486 56 A HA 0.828 5.151 4.320 0.004 0.000 0.300 56 A C -0.818 176.669 177.584 -0.162 0.000 1.048 56 A CA -0.873 51.057 52.037 -0.178 0.000 0.696 56 A CB 1.587 20.477 19.000 -0.182 0.000 1.278 56 A HN 0.778 nan 8.150 nan 0.000 0.405 57 K N 0.865 121.183 120.400 -0.137 0.000 2.324 57 K HA 0.688 5.010 4.320 0.004 0.000 0.253 57 K C -1.614 175.064 176.600 0.130 0.000 0.932 57 K CA -0.468 55.807 56.287 -0.019 0.000 0.799 57 K CB 2.662 35.125 32.500 -0.062 0.000 1.154 57 K HN 0.548 nan 8.250 nan 0.000 0.425 58 L N 2.812 124.139 121.223 0.173 0.000 2.406 58 L HA 0.324 4.667 4.340 0.004 0.000 0.270 58 L C -0.959 175.942 176.870 0.051 0.000 0.982 58 L CA -0.595 54.307 54.840 0.104 0.000 0.843 58 L CB 1.299 43.311 42.059 -0.078 0.000 1.225 58 L HN 0.607 nan 8.230 nan 0.000 0.412 59 N N 4.736 123.354 118.700 -0.137 0.000 2.442 59 N HA 0.072 4.815 4.740 0.004 0.000 0.265 59 N C 1.038 176.355 175.510 -0.322 0.000 1.138 59 N CA -0.129 52.499 53.050 -0.703 0.000 0.956 59 N CB 1.160 39.211 38.487 -0.727 0.000 1.067 59 N HN 0.810 nan 8.380 nan 0.000 0.474 60 I N 0.525 120.922 120.570 -0.288 0.000 3.291 60 I HA 0.041 4.214 4.170 0.004 0.000 0.279 60 I C 0.738 176.819 176.117 -0.060 0.000 1.294 60 I CA 0.711 61.967 61.300 -0.073 0.000 1.428 60 I CB 0.093 38.094 38.000 0.003 0.000 1.070 60 I HN 0.256 nan 8.210 nan 0.000 0.478 61 D N 0.982 121.312 120.400 -0.117 0.000 2.269 61 D HA -0.059 4.584 4.640 0.004 0.000 0.220 61 D C 2.091 178.363 176.300 -0.046 0.000 0.962 61 D CA 0.982 54.957 54.000 -0.041 0.000 0.884 61 D CB -0.068 40.725 40.800 -0.011 0.000 1.023 61 D HN 0.503 nan 8.370 nan 0.000 0.484 62 Q N 0.218 119.967 119.800 -0.086 0.000 2.230 62 Q HA -0.002 4.340 4.340 0.004 0.000 0.202 62 Q C -0.072 175.915 176.000 -0.023 0.000 0.963 62 Q CA 0.726 56.499 55.803 -0.049 0.000 0.866 62 Q CB 0.121 28.823 28.738 -0.059 0.000 0.931 62 Q HN 0.164 nan 8.270 nan 0.000 0.452 63 N N 0.727 119.411 118.700 -0.027 0.000 2.804 63 N HA 0.114 4.857 4.740 0.004 0.000 0.251 63 N C -2.339 173.175 175.510 0.007 0.000 1.250 63 N CA -1.012 52.041 53.050 0.004 0.000 0.820 63 N CB 1.503 40.006 38.487 0.027 0.000 1.156 63 N HN -0.017 nan 8.380 nan 0.000 0.512 64 P HA 0.016 nan 4.420 nan 0.000 0.236 64 P C 1.171 178.470 177.300 -0.002 0.000 1.177 64 P CA 0.606 63.708 63.100 0.004 0.000 0.773 64 P CB 0.408 32.109 31.700 0.002 0.000 0.878 65 G N -0.197 108.600 108.800 -0.004 0.000 2.453 65 G HA2 -0.112 3.851 3.960 0.004 0.000 0.215 65 G HA3 -0.112 3.851 3.960 0.004 0.000 0.215 65 G C 1.410 176.285 174.900 -0.043 0.000 1.147 65 G CA 0.792 45.881 45.100 -0.019 0.000 0.802 65 G HN 0.165 nan 8.290 nan 0.000 0.535 66 T N 1.587 116.114 114.554 -0.044 0.000 2.812 66 T HA 0.115 4.467 4.350 0.004 0.000 0.264 66 T C 2.828 177.499 174.700 -0.048 0.000 1.042 66 T CA 1.229 63.269 62.100 -0.100 0.000 1.140 66 T CB -0.243 68.485 68.868 -0.234 0.000 0.870 66 T HN 0.312 nan 8.240 nan 0.000 0.445 67 A N 2.124 124.924 122.820 -0.032 0.000 1.933 67 A HA 0.009 4.332 4.320 0.004 0.000 0.218 67 A C 0.054 177.525 177.584 -0.187 0.000 1.175 67 A CA 1.118 53.023 52.037 -0.220 0.000 0.628 67 A CB -1.533 17.359 19.000 -0.181 0.000 0.814 67 A HN 0.363 nan 8.150 nan 0.000 0.444 68 P HA -0.149 nan 4.420 nan 0.000 0.219 68 P C 0.978 178.181 177.300 -0.160 0.000 1.146 68 P CA 1.327 64.358 63.100 -0.115 0.000 0.808 68 P CB -0.073 31.577 31.700 -0.083 0.000 0.779 69 K N -1.824 118.438 120.400 -0.230 0.000 2.211 69 K HA -0.093 4.230 4.320 0.004 0.000 0.203 69 K C 0.886 177.122 176.600 -0.607 0.000 1.050 69 K CA 1.168 57.213 56.287 -0.404 0.000 0.945 69 K CB -0.298 31.910 32.500 -0.486 0.000 0.732 69 K HN 0.287 nan 8.250 nan 0.000 0.451 70 Y N -0.152 120.081 120.300 -0.112 0.000 2.555 70 Y HA 0.235 4.787 4.550 0.003 0.000 0.259 70 Y C 1.139 176.956 175.900 -0.139 0.000 1.179 70 Y CA -0.208 57.828 58.100 -0.107 0.000 1.230 70 Y CB 0.704 39.096 38.460 -0.114 0.000 1.146 70 Y HN 0.158 nan 8.280 nan 0.000 0.526 71 G N 0.868 109.627 108.800 -0.067 0.000 2.203 71 G HA2 -0.289 3.673 3.960 0.004 0.000 0.263 71 G HA3 -0.289 3.673 3.960 0.004 0.000 0.263 71 G C 0.068 174.925 174.900 -0.071 0.000 1.012 71 G CA -0.007 45.057 45.100 -0.060 0.000 0.749 71 G HN 0.187 nan 8.290 nan 0.000 0.512 72 I N -0.088 120.403 120.570 -0.132 0.000 2.683 72 I HA 0.194 4.366 4.170 0.004 0.000 0.286 72 I C 1.352 177.423 176.117 -0.077 0.000 1.175 72 I CA 0.490 61.698 61.300 -0.154 0.000 1.429 72 I CB 0.557 38.353 38.000 -0.340 0.000 1.371 72 I HN 0.177 nan 8.210 nan 0.000 0.569 73 R N 4.229 124.707 120.500 -0.037 0.000 2.450 73 R HA 0.242 4.584 4.340 0.004 0.000 0.149 73 R C 0.678 176.997 176.300 0.031 0.000 1.895 73 R CA 0.106 56.206 56.100 -0.000 0.000 1.488 73 R CB -0.866 29.435 30.300 0.002 0.000 1.316 73 R HN 0.682 nan 8.270 nan 0.000 0.474 74 G N 3.057 111.876 108.800 0.032 0.000 2.432 74 G HA2 0.391 4.353 3.960 0.004 0.000 0.239 74 G HA3 0.391 4.353 3.960 0.004 0.000 0.239 74 G C 0.335 175.266 174.900 0.052 0.000 1.291 74 G CA -0.162 44.970 45.100 0.053 0.000 0.863 74 G HN 0.337 nan 8.290 nan 0.000 0.560 75 I N 0.184 120.795 120.570 0.068 0.000 2.740 75 I HA 0.633 4.806 4.170 0.004 0.000 0.303 75 I C -2.348 173.789 176.117 0.033 0.000 1.044 75 I CA -3.091 58.239 61.300 0.051 0.000 1.064 75 I CB 2.618 40.630 38.000 0.019 0.000 1.249 75 I HN 0.252 nan 8.210 nan 0.000 0.433 76 P HA 0.190 nan 4.420 nan 0.000 0.275 76 P C -0.732 176.608 177.300 0.065 0.000 1.227 76 P CA 0.053 63.194 63.100 0.069 0.000 0.781 76 P CB 0.987 32.711 31.700 0.039 0.000 0.906 77 T N 3.610 118.245 114.554 0.136 0.000 2.786 77 T HA 0.431 4.784 4.350 0.004 0.000 0.283 77 T C 0.090 174.904 174.700 0.191 0.000 0.992 77 T CA -0.473 61.702 62.100 0.125 0.000 0.954 77 T CB 0.483 69.419 68.868 0.114 0.000 0.934 77 T HN 0.201 nan 8.240 nan 0.000 0.440 78 L N 4.425 125.680 121.223 0.054 0.000 2.257 78 L HA 0.502 4.844 4.340 0.004 0.000 0.290 78 L C -0.367 176.573 176.870 0.116 0.000 1.044 78 L CA -0.704 54.169 54.840 0.055 0.000 0.810 78 L CB 0.621 42.620 42.059 -0.099 0.000 1.193 78 L HN 0.388 nan 8.230 nan 0.000 0.425 79 L N 4.848 126.204 121.223 0.221 0.000 2.287 79 L HA 0.391 4.733 4.340 0.004 0.000 0.287 79 L C -0.372 176.583 176.870 0.141 0.000 1.022 79 L CA -0.734 54.188 54.840 0.138 0.000 0.814 79 L CB 1.934 44.030 42.059 0.062 0.000 1.217 79 L HN 0.430 nan 8.230 nan 0.000 0.420 80 L N 4.235 125.514 121.223 0.093 0.000 2.283 80 L HA 0.420 4.763 4.340 0.004 0.000 0.287 80 L C -0.832 175.986 176.870 -0.087 0.000 1.073 80 L CA 0.467 55.340 54.840 0.055 0.000 0.822 80 L CB 0.144 42.186 42.059 -0.028 0.000 1.186 80 L HN 0.195 nan 8.230 nan 0.000 0.436 81 F N 4.389 124.331 119.950 -0.012 0.000 2.404 81 F HA 0.527 5.057 4.527 0.005 0.000 0.339 81 F C 0.200 175.980 175.800 -0.032 0.000 1.105 81 F CA -0.473 57.513 58.000 -0.022 0.000 1.087 81 F CB 1.442 40.411 39.000 -0.052 0.000 1.143 81 F HN 0.356 nan 8.300 nan 0.000 0.491 82 K N 2.400 122.884 120.400 0.140 0.000 2.502 82 K HA 0.372 4.695 4.320 0.004 0.000 0.254 82 K C -0.549 176.105 176.600 0.090 0.000 0.947 82 K CA -0.545 55.792 56.287 0.082 0.000 0.834 82 K CB 0.603 33.120 32.500 0.028 0.000 1.112 82 K HN 0.584 nan 8.250 nan 0.000 0.427 83 N N 3.497 122.238 118.700 0.069 0.000 2.721 83 N HA -0.240 4.502 4.740 0.004 0.000 0.249 83 N C 0.473 176.034 175.510 0.085 0.000 1.072 83 N CA 1.651 54.733 53.050 0.052 0.000 0.710 83 N CB -0.985 37.524 38.487 0.037 0.000 0.993 83 N HN 1.011 nan 8.380 nan 0.000 0.547 84 G N -1.716 107.171 108.800 0.144 0.000 2.194 84 G HA2 -0.289 3.673 3.960 0.004 0.000 0.236 84 G HA3 -0.289 3.673 3.960 0.004 0.000 0.236 84 G C -0.288 174.834 174.900 0.370 0.000 0.987 84 G CA 0.292 45.516 45.100 0.207 0.000 0.635 84 G HN 0.508 nan 8.290 nan 0.000 0.520 85 E N 0.075 120.442 120.200 0.277 0.000 2.171 85 E HA 0.555 4.908 4.350 0.004 0.000 0.271 85 E C -0.006 176.600 176.600 0.009 0.000 0.916 85 E CA -0.947 55.557 56.400 0.174 0.000 0.774 85 E CB 2.737 32.494 29.700 0.096 0.000 1.128 85 E HN 0.097 nan 8.360 nan 0.000 0.403 86 V N 2.926 122.734 119.914 -0.176 0.000 2.479 86 V HA 0.062 4.185 4.120 0.004 0.000 0.281 86 V C 0.836 176.825 176.094 -0.175 0.000 1.031 86 V CA 0.679 62.732 62.300 -0.411 0.000 1.038 86 V CB 0.705 32.264 31.823 -0.440 0.000 0.981 86 V HN 0.960 nan 8.190 nan 0.000 0.478 87 A N 4.444 127.169 122.820 -0.157 0.000 1.973 87 A HA 0.732 5.054 4.320 0.004 0.000 0.210 87 A C 1.011 178.543 177.584 -0.086 0.000 1.200 87 A CA 0.844 52.823 52.037 -0.097 0.000 0.707 87 A CB 0.224 19.168 19.000 -0.093 0.000 0.862 87 A HN 1.150 nan 8.150 nan 0.000 0.461 88 A N -1.323 121.452 122.820 -0.075 0.000 2.520 88 A HA 0.640 4.962 4.320 0.004 0.000 0.298 88 A C -0.737 176.996 177.584 0.248 0.000 1.051 88 A CA -0.272 51.782 52.037 0.027 0.000 0.690 88 A CB 1.008 19.862 19.000 -0.243 0.000 1.281 88 A HN 0.074 nan 8.150 nan 0.000 0.402 89 T N 1.358 116.094 114.554 0.303 0.000 2.848 89 T HA 0.639 4.991 4.350 0.004 0.000 0.285 89 T C -0.684 174.052 174.700 0.060 0.000 0.995 89 T CA -0.383 61.817 62.100 0.167 0.000 0.970 89 T CB 1.409 70.316 68.868 0.065 0.000 0.976 89 T HN 0.664 nan 8.240 nan 0.000 0.441 90 K N 2.378 122.664 120.400 -0.190 0.000 2.471 90 K HA 0.672 4.994 4.320 0.004 0.000 0.252 90 K C -1.653 174.825 176.600 -0.202 0.000 0.938 90 K CA -0.572 55.481 56.287 -0.389 0.000 0.796 90 K CB 1.339 33.248 32.500 -0.984 0.000 1.161 90 K HN 0.379 nan 8.250 nan 0.000 0.425 91 V N 3.684 123.523 119.914 -0.126 0.000 2.448 91 V HA 0.881 5.004 4.120 0.004 0.000 0.295 91 V C 0.357 176.419 176.094 -0.055 0.000 1.025 91 V CA 0.120 62.383 62.300 -0.062 0.000 0.859 91 V CB 0.794 32.600 31.823 -0.028 0.000 0.988 91 V HN 1.038 nan 8.190 nan 0.000 0.431 92 G N 3.671 112.450 108.800 -0.035 0.000 2.655 92 G HA2 0.347 4.309 3.960 0.004 0.000 0.680 92 G HA3 0.347 4.309 3.960 0.004 0.000 0.680 92 G C -0.196 174.677 174.900 -0.045 0.000 1.302 92 G CA -0.197 44.888 45.100 -0.025 0.000 0.872 92 G HN 1.553 nan 8.290 nan 0.000 0.540 93 A N -0.512 122.289 122.820 -0.031 0.000 2.332 93 A HA 0.961 5.284 4.320 0.004 0.000 0.258 93 A C 0.529 178.084 177.584 -0.049 0.000 1.087 93 A CA 0.695 52.709 52.037 -0.039 0.000 0.802 93 A CB 0.484 19.472 19.000 -0.021 0.000 1.042 93 A HN 2.357 nan 8.150 nan 0.000 0.489 94 L N -0.868 120.323 121.223 -0.054 0.000 2.622 94 L HA 0.757 5.099 4.340 0.004 0.000 0.258 94 L C -0.124 176.724 176.870 -0.035 0.000 0.996 94 L CA -0.662 54.148 54.840 -0.049 0.000 0.858 94 L CB 1.538 43.551 42.059 -0.077 0.000 1.449 94 L HN 0.788 nan 8.230 nan 0.000 0.411 95 S N 0.084 115.772 115.700 -0.020 0.000 2.634 95 S HA 0.244 4.716 4.470 0.004 0.000 0.261 95 S C 0.809 175.406 174.600 -0.005 0.000 1.271 95 S CA 0.089 58.283 58.200 -0.010 0.000 0.985 95 S CB 1.267 64.467 63.200 -0.000 0.000 0.968 95 S HN 0.950 nan 8.310 nan 0.000 0.568 96 K N 0.590 120.992 120.400 0.003 0.000 2.057 96 K HA -0.080 4.242 4.320 0.004 0.000 0.207 96 K C 2.109 178.730 176.600 0.035 0.000 1.049 96 K CA 1.468 57.765 56.287 0.016 0.000 0.931 96 K CB -1.195 31.317 32.500 0.020 0.000 0.714 96 K HN 0.831 nan 8.250 nan 0.000 0.440 97 G N 0.521 109.340 108.800 0.032 0.000 2.408 97 G HA2 -0.246 3.716 3.960 0.004 0.000 0.217 97 G HA3 -0.246 3.716 3.960 0.004 0.000 0.217 97 G C 1.282 176.210 174.900 0.047 0.000 1.150 97 G CA 0.447 45.571 45.100 0.041 0.000 0.776 97 G HN 0.394 nan 8.290 nan 0.000 0.542 98 Q N -0.752 119.069 119.800 0.034 0.000 2.083 98 Q HA 0.023 4.366 4.340 0.004 0.000 0.198 98 Q C 2.463 178.501 176.000 0.064 0.000 0.969 98 Q CA 0.788 56.614 55.803 0.039 0.000 0.838 98 Q CB -0.271 28.475 28.738 0.013 0.000 0.900 98 Q HN 0.376 nan 8.270 nan 0.000 0.436 99 L N 1.613 122.860 121.223 0.040 0.000 2.012 99 L HA -0.224 4.118 4.340 0.004 0.000 0.210 99 L C 1.874 178.802 176.870 0.097 0.000 1.073 99 L CA 1.889 56.764 54.840 0.059 0.000 0.748 99 L CB -0.424 41.634 42.059 -0.002 0.000 0.891 99 L HN 0.050 nan 8.230 nan 0.000 0.431 100 K N -0.663 119.792 120.400 0.090 0.000 2.020 100 K HA -0.262 4.061 4.320 0.004 0.000 0.212 100 K C 2.084 178.763 176.600 0.132 0.000 1.050 100 K CA 1.856 58.229 56.287 0.144 0.000 0.929 100 K CB -0.354 32.252 32.500 0.178 0.000 0.714 100 K HN 0.462 nan 8.250 nan 0.000 0.443 101 E N 0.384 120.651 120.200 0.112 0.000 2.097 101 E HA -0.231 4.121 4.350 0.004 0.000 0.196 101 E C 1.949 178.614 176.600 0.108 0.000 1.000 101 E CA 1.255 57.712 56.400 0.096 0.000 0.804 101 E CB -0.130 29.621 29.700 0.084 0.000 0.740 101 E HN 0.240 nan 8.360 nan 0.000 0.454 102 F N 1.233 121.176 119.950 -0.012 0.000 2.126 102 F HA -0.185 4.344 4.527 0.003 0.000 0.299 102 F C 2.017 177.793 175.800 -0.040 0.000 1.096 102 F CA 1.354 59.338 58.000 -0.027 0.000 1.255 102 F CB -0.250 38.726 39.000 -0.040 0.000 0.997 102 F HN -0.023 nan 8.300 nan 0.000 0.479 103 L N -0.272 120.911 121.223 -0.065 0.000 2.023 103 L HA -0.173 4.169 4.340 0.004 0.000 0.205 103 L C 2.218 179.026 176.870 -0.102 0.000 1.073 103 L CA 1.445 56.163 54.840 -0.204 0.000 0.745 103 L CB -0.913 40.957 42.059 -0.316 0.000 0.900 103 L HN 0.012 nan 8.230 nan 0.000 0.435 104 D N 0.438 120.856 120.400 0.031 0.000 2.123 104 D HA -0.186 4.457 4.640 0.004 0.000 0.196 104 D C 2.174 178.465 176.300 -0.014 0.000 0.992 104 D CA 1.574 55.612 54.000 0.064 0.000 0.833 104 D CB -0.098 40.757 40.800 0.093 0.000 0.954 104 D HN 0.321 nan 8.370 nan 0.000 0.455 105 A N 0.714 123.503 122.820 -0.052 0.000 1.898 105 A HA -0.134 4.189 4.320 0.004 0.000 0.216 105 A C 1.912 179.424 177.584 -0.120 0.000 1.181 105 A CA 1.197 53.192 52.037 -0.069 0.000 0.620 105 A CB -0.280 18.687 19.000 -0.056 0.000 0.819 105 A HN 0.144 nan 8.150 nan 0.000 0.442 106 N N -0.392 118.173 118.700 -0.224 0.000 2.422 106 N HA 0.108 4.851 4.740 0.004 0.000 0.181 106 N C 1.356 176.759 175.510 -0.178 0.000 1.080 106 N CA 0.365 53.260 53.050 -0.257 0.000 0.893 106 N CB 0.067 38.260 38.487 -0.491 0.000 0.973 106 N HN 0.436 nan 8.380 nan 0.000 0.456 107 L N 0.610 121.756 121.223 -0.129 0.000 2.395 107 L HA 0.108 4.451 4.340 0.004 0.000 0.218 107 L C 1.275 178.122 176.870 -0.038 0.000 1.130 107 L CA -0.086 54.714 54.840 -0.066 0.000 0.826 107 L CB -0.170 41.883 42.059 -0.012 0.000 0.941 107 L HN 0.021 nan 8.230 nan 0.000 0.451 108 A N 0.000 122.796 122.820 -0.040 0.000 2.254 108 A HA 0.000 4.322 4.320 0.004 0.000 0.244 108 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 108 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486