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 2prx_1_B DATA FIRST_RESID 6 DATA SEQUENCE FQDAYXXXXS HCYGXXXXXX XXXXLKSYWR GEQTIAHFXP KPFHTAXPGF DATA SEQUENCE VYGGLIASLI DCHGTGSASA AAQRXXXXXX XXXXXXPRFV TAALNIDYLA DATA SEQUENCE PTPXGVELEL VGEIKEVXXR KVVVEIALSA XXXLCARGHX VAVKXP 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 6 F HA 0.000 nan 4.527 nan 0.000 0.279 6 F C 0.000 175.704 175.800 -0.160 0.000 0.967 6 F CA 0.000 57.877 58.000 -0.204 0.000 1.383 6 F CB 0.000 38.798 39.000 -0.336 0.000 1.145 7 Q N 0.673 120.530 119.800 0.095 0.000 2.451 7 Q HA 0.144 4.477 4.340 -0.013 0.000 0.206 7 Q C 0.654 176.596 176.000 -0.096 0.000 0.947 7 Q CA 1.160 56.954 55.803 -0.014 0.000 0.937 7 Q CB -0.290 28.461 28.738 0.022 0.000 1.025 7 Q HN 0.450 nan 8.270 nan 0.000 0.511 8 D N -0.339 119.918 120.400 -0.239 0.000 2.240 8 D HA 0.070 4.702 4.640 -0.013 0.000 0.206 8 D C 1.355 177.449 176.300 -0.343 0.000 0.963 8 D CA 0.957 54.779 54.000 -0.297 0.000 0.863 8 D CB 0.044 40.645 40.800 -0.330 0.000 0.973 8 D HN 0.237 nan 8.370 nan 0.000 0.501 9 A N -0.811 121.725 122.820 -0.473 0.000 2.167 9 A HA 0.353 4.666 4.320 -0.013 0.000 0.214 9 A C 0.766 178.253 177.584 -0.162 0.000 1.151 9 A CA 1.490 53.355 52.037 -0.287 0.000 0.735 9 A CB -0.507 18.321 19.000 -0.287 0.000 0.802 9 A HN 0.358 nan 8.150 nan 0.000 0.467 16 H N 0.463 119.544 119.070 0.019 0.000 2.469 16 H HA 0.380 4.929 4.556 -0.013 0.000 0.286 16 H C 0.496 175.850 175.328 0.043 0.000 1.106 16 H CA -0.101 55.960 56.048 0.022 0.000 1.055 16 H CB 0.224 29.999 29.762 0.022 0.000 1.618 16 H HN 0.400 nan 8.280 nan 0.000 0.559 17 C N -0.229 119.140 119.300 0.115 0.000 2.517 17 C HA 0.105 4.557 4.460 -0.013 0.000 0.357 17 C C 1.771 176.840 174.990 0.131 0.000 1.485 17 C CA -0.344 58.763 59.018 0.147 0.000 2.148 17 C CB -0.162 27.648 27.740 0.117 0.000 2.019 17 C HN 0.526 nan 8.230 nan 0.000 0.576 18 Y N 0.973 121.300 120.300 0.046 0.000 2.680 18 Y HA 0.182 4.725 4.550 -0.012 0.000 0.303 18 Y C 1.561 177.472 175.900 0.017 0.000 1.166 18 Y CA 1.106 59.230 58.100 0.040 0.000 1.344 18 Y CB -0.733 37.745 38.460 0.031 0.000 1.002 18 Y HN 0.802 nan 8.280 nan 0.000 0.537 31 K N 2.436 122.881 120.400 0.074 0.000 2.323 31 K HA 0.801 5.113 4.320 -0.013 0.000 0.259 31 K C -1.037 175.452 176.600 -0.187 0.000 0.947 31 K CA -0.511 55.738 56.287 -0.064 0.000 0.819 31 K CB 1.970 34.451 32.500 -0.032 0.000 1.109 31 K HN 0.580 nan 8.250 nan 0.000 0.429 32 S N 2.386 117.876 115.700 -0.350 0.000 2.537 32 S HA 0.698 5.160 4.470 -0.013 0.000 0.301 32 S C -0.892 173.208 174.600 -0.834 0.000 1.092 32 S CA -0.670 57.345 58.200 -0.308 0.000 1.048 32 S CB 0.775 63.886 63.200 -0.148 0.000 1.053 32 S HN 0.384 nan 8.310 nan 0.000 0.501 33 Y N -1.072 119.040 120.300 -0.313 0.000 2.605 33 Y HA 0.475 5.017 4.550 -0.013 0.000 0.343 33 Y C -0.871 174.901 175.900 -0.214 0.000 1.036 33 Y CA -1.158 56.732 58.100 -0.350 0.000 1.065 33 Y CB 1.076 39.376 38.460 -0.266 0.000 1.288 33 Y HN 0.674 nan 8.280 nan 0.000 0.481 34 W N 1.816 123.188 121.300 0.120 0.000 2.272 34 W HA 0.549 5.201 4.660 -0.014 0.000 0.318 34 W C 0.259 176.822 176.519 0.073 0.000 1.255 34 W CA -0.396 56.996 57.345 0.079 0.000 1.200 34 W CB 0.872 30.371 29.460 0.065 0.000 1.170 34 W HN 0.195 nan 8.180 nan 0.000 0.549 35 R N 3.453 124.168 120.500 0.357 0.000 2.564 35 R HA 0.445 4.777 4.340 -0.013 0.000 0.282 35 R C 0.641 177.054 176.300 0.188 0.000 1.573 35 R CA 0.550 56.777 56.100 0.211 0.000 1.588 35 R CB -0.156 30.225 30.300 0.135 0.000 1.154 35 R HN 0.792 nan 8.270 nan 0.000 0.606 36 G N 2.344 111.234 108.800 0.151 0.000 2.552 36 G HA2 -0.363 3.590 3.960 -0.013 0.000 0.267 36 G HA3 -0.363 3.590 3.960 -0.013 0.000 0.267 36 G C 0.417 175.347 174.900 0.050 0.000 1.174 36 G CA 0.298 45.434 45.100 0.060 0.000 0.955 36 G HN 0.573 nan 8.290 nan 0.000 0.546 37 E N 0.996 121.239 120.200 0.071 0.000 2.447 37 E HA 0.174 4.517 4.350 -0.013 0.000 0.195 37 E C 1.294 178.084 176.600 0.317 0.000 1.028 37 E CA 0.241 56.688 56.400 0.080 0.000 0.876 37 E CB 0.329 30.047 29.700 0.030 0.000 0.885 37 E HN 0.548 nan 8.360 nan 0.000 0.500 38 Q N 0.942 120.915 119.800 0.289 0.000 2.193 38 Q HA 0.275 4.608 4.340 -0.013 0.000 0.246 38 Q C -0.006 176.169 176.000 0.291 0.000 0.959 38 Q CA -0.332 55.621 55.803 0.250 0.000 0.904 38 Q CB 1.778 30.601 28.738 0.142 0.000 1.238 38 Q HN 0.048 nan 8.270 nan 0.000 0.469 39 T N -1.748 112.880 114.554 0.124 0.000 2.926 39 T HA 0.809 5.151 4.350 -0.013 0.000 0.289 39 T C -0.705 174.074 174.700 0.132 0.000 1.054 39 T CA -0.748 61.363 62.100 0.019 0.000 1.015 39 T CB 1.216 69.887 68.868 -0.328 0.000 1.167 39 T HN 0.593 nan 8.240 nan 0.000 0.526 40 I N 0.149 120.807 120.570 0.146 0.000 2.918 40 I HA 0.730 4.892 4.170 -0.013 0.000 0.301 40 I C -1.513 174.606 176.117 0.002 0.000 1.312 40 I CA -0.910 60.397 61.300 0.011 0.000 1.007 40 I CB 1.910 39.900 38.000 -0.016 0.000 1.281 40 I HN 1.184 nan 8.210 nan 0.000 0.440 41 A N 4.041 126.675 122.820 -0.310 0.000 2.566 41 A HA 0.857 5.169 4.320 -0.013 0.000 0.292 41 A C -1.908 175.395 177.584 -0.468 0.000 1.112 41 A CA -0.391 51.522 52.037 -0.206 0.000 0.707 41 A CB 1.468 20.385 19.000 -0.138 0.000 1.302 41 A HN 0.845 nan 8.150 nan 0.000 0.409 42 H N -0.950 118.154 119.070 0.057 0.000 2.771 42 H HA 0.698 5.247 4.556 -0.011 0.000 0.361 42 H C -1.310 174.104 175.328 0.143 0.000 1.108 42 H CA -0.111 55.971 56.048 0.056 0.000 1.201 42 H CB 1.941 31.713 29.762 0.018 0.000 1.681 42 H HN 0.669 nan 8.280 nan 0.000 0.534 46 K N 2.036 122.368 120.400 -0.114 0.000 2.319 46 K HA 0.167 4.479 4.320 -0.013 0.000 0.265 46 K C -1.797 174.629 176.600 -0.290 0.000 1.000 46 K CA -1.195 54.935 56.287 -0.260 0.000 0.943 46 K CB 0.080 32.236 32.500 -0.573 0.000 0.950 46 K HN 0.162 nan 8.250 nan 0.000 0.485 47 P HA -0.170 nan 4.420 nan 0.000 0.219 47 P C 0.713 177.984 177.300 -0.049 0.000 1.146 47 P CA 1.220 64.257 63.100 -0.104 0.000 0.808 47 P CB -0.056 31.623 31.700 -0.035 0.000 0.779 48 F N -3.528 116.458 119.950 0.060 0.000 2.802 48 F HA 0.121 4.640 4.527 -0.013 0.000 0.300 48 F C 1.071 176.859 175.800 -0.019 0.000 1.168 48 F CA 0.046 58.043 58.000 -0.006 0.000 1.433 48 F CB -2.077 36.885 39.000 -0.063 0.000 1.115 48 F HN -0.002 nan 8.300 nan 0.000 0.582 49 H N 1.225 120.300 119.070 0.007 0.000 2.842 49 H HA 0.172 4.720 4.556 -0.013 0.000 0.312 49 H C 0.459 175.897 175.328 0.184 0.000 1.137 49 H CA 0.092 56.216 56.048 0.128 0.000 1.176 49 H CB -0.481 29.328 29.762 0.079 0.000 1.361 49 H HN 0.296 nan 8.280 nan 0.000 0.557 50 T N -2.361 112.331 114.554 0.230 0.000 2.902 50 T HA 0.714 5.057 4.350 -0.013 0.000 0.280 50 T C 0.697 175.541 174.700 0.239 0.000 0.992 50 T CA -0.826 61.402 62.100 0.213 0.000 1.015 50 T CB 2.148 71.105 68.868 0.148 0.000 1.044 50 T HN 0.263 nan 8.240 nan 0.000 0.520 54 G N 0.418 109.244 108.800 0.042 0.000 2.194 54 G HA2 -0.163 3.790 3.960 -0.013 0.000 0.236 54 G HA3 -0.163 3.790 3.960 -0.013 0.000 0.236 54 G C -0.238 174.326 174.900 -0.560 0.000 0.987 54 G CA -0.184 44.782 45.100 -0.223 0.000 0.635 54 G HN 0.430 nan 8.290 nan 0.000 0.520 55 F N -0.438 119.541 119.950 0.048 0.000 2.588 55 F HA 0.658 5.177 4.527 -0.013 0.000 0.310 55 F C 0.298 176.146 175.800 0.080 0.000 1.082 55 F CA -1.125 56.906 58.000 0.053 0.000 0.929 55 F CB 2.158 41.183 39.000 0.043 0.000 1.254 55 F HN 0.005 nan 8.300 nan 0.000 0.455 56 V N 2.248 122.314 119.914 0.253 0.000 2.546 56 V HA 0.036 4.148 4.120 -0.013 0.000 0.284 56 V C -0.508 175.720 176.094 0.222 0.000 1.050 56 V CA -0.706 61.721 62.300 0.212 0.000 0.981 56 V CB 0.794 32.709 31.823 0.154 0.000 0.990 56 V HN 0.601 nan 8.190 nan 0.000 0.474 57 Y N 3.908 124.288 120.300 0.132 0.000 2.804 57 Y HA 0.147 4.691 4.550 -0.011 0.000 0.338 57 Y C 1.423 177.350 175.900 0.045 0.000 1.252 57 Y CA 0.107 58.263 58.100 0.094 0.000 1.576 57 Y CB 0.645 39.187 38.460 0.137 0.000 1.223 57 Y HN 0.747 nan 8.280 nan 0.000 0.536 58 G N 4.062 112.562 108.800 -0.500 0.000 2.498 58 G HA2 -0.217 3.736 3.960 -0.013 0.000 0.219 58 G HA3 -0.217 3.736 3.960 -0.013 0.000 0.219 58 G C 1.477 175.959 174.900 -0.696 0.000 1.119 58 G CA 0.645 45.402 45.100 -0.572 0.000 0.766 58 G HN 0.932 nan 8.290 nan 0.000 0.552 59 G N 0.548 108.565 108.800 -1.306 0.000 2.453 59 G HA2 0.011 3.963 3.960 -0.013 0.000 0.215 59 G HA3 0.011 3.963 3.960 -0.013 0.000 0.215 59 G C 1.630 176.359 174.900 -0.284 0.000 1.147 59 G CA 0.756 45.410 45.100 -0.744 0.000 0.802 59 G HN 0.377 nan 8.290 nan 0.000 0.535 60 L N 1.282 122.405 121.223 -0.167 0.000 1.970 60 L HA -0.061 4.271 4.340 -0.013 0.000 0.212 60 L C 2.692 179.520 176.870 -0.070 0.000 1.071 60 L CA 1.623 56.486 54.840 0.038 0.000 0.751 60 L CB -0.573 41.587 42.059 0.168 0.000 0.889 60 L HN 0.257 nan 8.230 nan 0.000 0.432 61 I N -0.115 120.417 120.570 -0.062 0.000 2.143 61 I HA -0.412 3.750 4.170 -0.013 0.000 0.245 61 I C 2.582 178.702 176.117 0.006 0.000 1.068 61 I CA 1.590 62.885 61.300 -0.009 0.000 1.326 61 I CB -0.905 37.135 38.000 0.067 0.000 1.028 61 I HN 0.473 nan 8.210 nan 0.000 0.412 62 A N -0.110 122.720 122.820 0.016 0.000 1.930 62 A HA -0.166 4.146 4.320 -0.013 0.000 0.217 62 A C 2.489 180.061 177.584 -0.019 0.000 1.175 62 A CA 1.966 54.018 52.037 0.025 0.000 0.627 62 A CB -0.626 18.402 19.000 0.046 0.000 0.815 62 A HN 0.387 nan 8.150 nan 0.000 0.443 63 S N -0.025 115.647 115.700 -0.046 0.000 2.359 63 S HA -0.138 4.324 4.470 -0.013 0.000 0.224 63 S C 1.837 176.396 174.600 -0.069 0.000 1.035 63 S CA 1.649 59.813 58.200 -0.060 0.000 1.018 63 S CB -0.471 62.679 63.200 -0.084 0.000 0.876 63 S HN 0.528 nan 8.310 nan 0.000 0.448 64 L N 0.611 121.765 121.223 -0.114 0.000 2.056 64 L HA -0.042 4.290 4.340 -0.013 0.000 0.207 64 L C 2.201 179.042 176.870 -0.048 0.000 1.078 64 L CA 1.020 55.782 54.840 -0.130 0.000 0.749 64 L CB -0.514 41.420 42.059 -0.207 0.000 0.901 64 L HN 0.277 nan 8.230 nan 0.000 0.433 65 I N -0.101 120.449 120.570 -0.033 0.000 2.315 65 I HA -0.280 3.882 4.170 -0.013 0.000 0.248 65 I C 2.197 178.324 176.117 0.017 0.000 1.117 65 I CA 1.224 62.521 61.300 -0.004 0.000 1.404 65 I CB -0.198 37.790 38.000 -0.021 0.000 1.071 65 I HN 0.277 nan 8.210 nan 0.000 0.419 66 D N 0.213 120.612 120.400 -0.001 0.000 2.097 66 D HA -0.160 4.472 4.640 -0.013 0.000 0.197 66 D C 2.220 178.521 176.300 0.001 0.000 0.984 66 D CA 1.351 55.349 54.000 -0.004 0.000 0.826 66 D CB -0.057 40.739 40.800 -0.005 0.000 0.973 66 D HN 0.293 nan 8.370 nan 0.000 0.460 67 C N -0.544 118.761 119.300 0.009 0.000 2.450 67 C HA -0.013 4.439 4.460 -0.013 0.000 0.279 67 C C 2.475 177.468 174.990 0.005 0.000 1.335 67 C CA 0.673 59.698 59.018 0.011 0.000 1.749 67 C CB -1.327 26.427 27.740 0.024 0.000 1.963 67 C HN 0.491 nan 8.230 nan 0.000 0.501 68 H N 0.899 119.922 119.070 -0.079 0.000 2.389 68 H HA 0.004 4.552 4.556 -0.014 0.000 0.299 68 H C 2.264 177.520 175.328 -0.119 0.000 1.081 68 H CA 1.973 57.958 56.048 -0.105 0.000 1.345 68 H CB -0.479 29.219 29.762 -0.107 0.000 1.393 68 H HN 0.351 nan 8.280 nan 0.000 0.520 69 G N -1.301 107.431 108.800 -0.112 0.000 2.408 69 G HA2 -0.215 3.737 3.960 -0.013 0.000 0.217 69 G HA3 -0.215 3.737 3.960 -0.013 0.000 0.217 69 G C 1.712 176.500 174.900 -0.187 0.000 1.150 69 G CA 1.099 46.098 45.100 -0.168 0.000 0.776 69 G HN 0.453 nan 8.290 nan 0.000 0.542 70 T N 0.870 115.353 114.554 -0.118 0.000 2.777 70 T HA 0.009 4.351 4.350 -0.013 0.000 0.266 70 T C 2.499 177.113 174.700 -0.144 0.000 1.040 70 T CA 1.314 63.370 62.100 -0.075 0.000 1.141 70 T CB -0.461 68.405 68.868 -0.004 0.000 0.868 70 T HN 0.328 nan 8.240 nan 0.000 0.444 71 G N 1.294 109.982 108.800 -0.187 0.000 2.433 71 G HA2 -0.206 3.746 3.960 -0.013 0.000 0.216 71 G HA3 -0.206 3.746 3.960 -0.013 0.000 0.216 71 G C 1.891 176.571 174.900 -0.367 0.000 1.186 71 G CA 1.099 46.059 45.100 -0.234 0.000 0.779 71 G HN 0.481 nan 8.290 nan 0.000 0.543 72 S N 1.207 116.599 115.700 -0.513 0.000 2.380 72 S HA -0.172 4.290 4.470 -0.013 0.000 0.229 72 S C 2.758 177.098 174.600 -0.434 0.000 1.043 72 S CA 1.514 59.371 58.200 -0.571 0.000 1.038 72 S CB -0.501 62.352 63.200 -0.579 0.000 0.872 72 S HN 0.641 nan 8.310 nan 0.000 0.456 73 A N 0.869 123.454 122.820 -0.391 0.000 1.877 73 A HA -0.112 4.201 4.320 -0.013 0.000 0.216 73 A C 2.310 179.455 177.584 -0.731 0.000 1.186 73 A CA 2.024 53.747 52.037 -0.524 0.000 0.620 73 A CB -1.162 17.562 19.000 -0.460 0.000 0.822 73 A HN 0.486 nan 8.150 nan 0.000 0.443 74 S N -0.491 114.904 115.700 -0.508 0.000 2.383 74 S HA -0.068 4.394 4.470 -0.013 0.000 0.229 74 S C 2.152 176.630 174.600 -0.204 0.000 1.030 74 S CA 1.651 59.661 58.200 -0.317 0.000 1.002 74 S CB -0.508 62.631 63.200 -0.102 0.000 0.829 74 S HN 0.820 nan 8.310 nan 0.000 0.467 75 A N 1.631 124.324 122.820 -0.212 0.000 1.845 75 A HA 0.164 4.476 4.320 -0.013 0.000 0.215 75 A C 2.537 180.222 177.584 0.168 0.000 1.195 75 A CA 2.013 54.030 52.037 -0.033 0.000 0.616 75 A CB -1.627 17.136 19.000 -0.395 0.000 0.832 75 A HN 0.802 nan 8.150 nan 0.000 0.443 76 A N -0.228 122.643 122.820 0.085 0.000 1.892 76 A HA 0.041 4.353 4.320 -0.013 0.000 0.218 76 A C 2.513 180.111 177.584 0.024 0.000 1.188 76 A CA 2.629 54.745 52.037 0.132 0.000 0.631 76 A CB -1.090 17.916 19.000 0.011 0.000 0.822 76 A HN 1.169 nan 8.150 nan 0.000 0.447 77 A N -1.358 121.397 122.820 -0.110 0.000 1.929 77 A HA -0.170 4.143 4.320 -0.013 0.000 0.216 77 A C 2.145 179.756 177.584 0.045 0.000 1.176 77 A CA 1.605 53.629 52.037 -0.022 0.000 0.628 77 A CB -0.577 18.426 19.000 0.006 0.000 0.816 77 A HN 0.643 nan 8.150 nan 0.000 0.444 78 Q N -0.422 119.406 119.800 0.046 0.000 2.197 78 Q HA -0.204 4.129 4.340 -0.013 0.000 0.207 78 Q C 1.421 177.468 176.000 0.078 0.000 0.984 78 Q CA 1.467 57.316 55.803 0.077 0.000 0.869 78 Q CB -0.023 28.774 28.738 0.097 0.000 0.906 78 Q HN 0.712 nan 8.270 nan 0.000 0.426 93 R N 1.363 121.969 120.500 0.178 0.000 2.340 93 R HA 0.663 4.995 4.340 -0.013 0.000 0.300 93 R C -0.687 175.699 176.300 0.144 0.000 1.069 93 R CA -0.106 56.081 56.100 0.146 0.000 0.984 93 R CB 0.561 30.883 30.300 0.037 0.000 1.003 93 R HN 0.260 nan 8.270 nan 0.000 0.459 94 F N 1.347 121.284 119.950 -0.022 0.000 2.576 94 F HA 0.418 4.936 4.527 -0.016 0.000 0.313 94 F C -0.100 175.685 175.800 -0.024 0.000 1.078 94 F CA -0.960 57.026 58.000 -0.025 0.000 0.921 94 F CB 2.061 41.040 39.000 -0.036 0.000 1.232 94 F HN 0.192 nan 8.300 nan 0.000 0.459 95 V N -1.139 118.817 119.914 0.071 0.000 2.769 95 V HA 0.671 4.783 4.120 -0.013 0.000 0.312 95 V C -0.291 175.832 176.094 0.049 0.000 1.061 95 V CA -0.779 61.547 62.300 0.042 0.000 0.931 95 V CB 1.381 33.199 31.823 -0.008 0.000 1.010 95 V HN 0.693 nan 8.190 nan 0.000 0.433 96 T N 3.449 118.023 114.554 0.034 0.000 2.834 96 T HA 0.519 4.861 4.350 -0.013 0.000 0.298 96 T C 1.053 175.759 174.700 0.011 0.000 0.966 96 T CA 0.598 62.711 62.100 0.021 0.000 1.141 96 T CB 1.333 70.207 68.868 0.011 0.000 0.905 96 T HN 1.227 nan 8.240 nan 0.000 0.535 97 A N 2.902 125.727 122.820 0.009 0.000 1.993 97 A HA 0.721 5.034 4.320 -0.013 0.000 0.207 97 A C 1.044 178.633 177.584 0.007 0.000 1.224 97 A CA 0.367 52.407 52.037 0.005 0.000 0.749 97 A CB 0.298 19.301 19.000 0.004 0.000 0.884 97 A HN 0.916 nan 8.150 nan 0.000 0.467 98 A N -0.777 122.045 122.820 0.004 0.000 2.520 98 A HA 0.670 4.982 4.320 -0.013 0.000 0.298 98 A C -1.685 175.897 177.584 -0.003 0.000 1.051 98 A CA -0.374 51.668 52.037 0.009 0.000 0.690 98 A CB 1.353 20.368 19.000 0.024 0.000 1.281 98 A HN 0.954 nan 8.150 nan 0.000 0.402 99 L N 2.246 123.473 121.223 0.006 0.000 2.482 99 L HA 0.606 4.938 4.340 -0.013 0.000 0.269 99 L C -1.775 175.102 176.870 0.011 0.000 0.967 99 L CA -0.358 54.481 54.840 -0.001 0.000 0.851 99 L CB 1.838 43.895 42.059 -0.004 0.000 1.242 99 L HN 0.643 nan 8.230 nan 0.000 0.404 100 N N 6.847 125.555 118.700 0.014 0.000 2.399 100 N HA 0.607 5.340 4.740 -0.013 0.000 0.280 100 N C -1.226 174.247 175.510 -0.061 0.000 1.008 100 N CA -0.197 52.854 53.050 0.003 0.000 0.894 100 N CB 2.409 40.920 38.487 0.041 0.000 1.273 100 N HN 0.548 nan 8.380 nan 0.000 0.486 101 I N 0.895 121.382 120.570 -0.139 0.000 2.466 101 I HA 0.232 4.395 4.170 -0.013 0.000 0.289 101 I C -0.652 175.168 176.117 -0.495 0.000 1.026 101 I CA -0.846 60.234 61.300 -0.368 0.000 1.078 101 I CB 2.034 39.705 38.000 -0.549 0.000 1.249 101 I HN 0.136 nan 8.210 nan 0.000 0.429 102 D N 6.467 126.617 120.400 -0.418 0.000 2.316 102 D HA 0.204 4.837 4.640 -0.013 0.000 0.245 102 D C -0.875 175.171 176.300 -0.422 0.000 1.171 102 D CA -0.015 53.802 54.000 -0.305 0.000 0.856 102 D CB 0.935 41.650 40.800 -0.142 0.000 1.090 102 D HN 0.273 nan 8.370 nan 0.000 0.476 103 Y N 1.995 122.286 120.300 -0.015 0.000 2.535 103 Y HA 0.132 4.676 4.550 -0.010 0.000 0.349 103 Y C 1.588 177.482 175.900 -0.010 0.000 0.992 103 Y CA -0.526 57.564 58.100 -0.016 0.000 1.248 103 Y CB 0.647 39.092 38.460 -0.026 0.000 1.124 103 Y HN 0.254 nan 8.280 nan 0.000 0.520 104 L N 1.958 123.228 121.223 0.079 0.000 2.270 104 L HA 0.319 4.652 4.340 -0.013 0.000 0.210 104 L C 0.928 177.834 176.870 0.059 0.000 1.104 104 L CA 0.389 55.258 54.840 0.048 0.000 0.804 104 L CB -0.152 41.919 42.059 0.020 0.000 0.937 104 L HN 0.636 nan 8.230 nan 0.000 0.450 105 A N -0.549 122.320 122.820 0.081 0.000 2.605 105 A HA 0.640 4.952 4.320 -0.013 0.000 0.294 105 A C -2.722 174.920 177.584 0.097 0.000 1.062 105 A CA -0.931 51.151 52.037 0.074 0.000 0.682 105 A CB 0.604 19.645 19.000 0.069 0.000 1.278 105 A HN -0.191 nan 8.150 nan 0.000 0.410 106 P HA 0.270 nan 4.420 nan 0.000 0.265 106 P C -0.347 177.114 177.300 0.269 0.000 1.193 106 P CA 0.476 63.672 63.100 0.161 0.000 0.765 106 P CB 0.323 32.082 31.700 0.100 0.000 0.823 107 T N 5.347 120.071 114.554 0.282 0.000 2.762 107 T HA 0.354 4.696 4.350 -0.013 0.000 0.303 107 T C -2.074 172.729 174.700 0.173 0.000 0.977 107 T CA -1.339 60.877 62.100 0.194 0.000 0.961 107 T CB 0.409 69.362 68.868 0.141 0.000 0.944 107 T HN 0.326 nan 8.240 nan 0.000 0.481 111 V N 0.996 120.878 119.914 -0.053 0.000 2.628 111 V HA 0.467 4.579 4.120 -0.013 0.000 0.306 111 V C 0.164 176.242 176.094 -0.026 0.000 1.045 111 V CA -0.996 61.280 62.300 -0.039 0.000 0.905 111 V CB 2.127 33.932 31.823 -0.030 0.000 0.997 111 V HN 0.368 nan 8.190 nan 0.000 0.436 112 E N 3.691 123.876 120.200 -0.024 0.000 2.417 112 E HA 0.156 4.499 4.350 -0.013 0.000 0.261 112 E C -1.034 175.596 176.600 0.050 0.000 1.000 112 E CA -0.214 56.185 56.400 -0.001 0.000 0.919 112 E CB 0.478 30.176 29.700 -0.003 0.000 0.955 112 E HN 0.493 nan 8.360 nan 0.000 0.455 113 L N 4.228 125.500 121.223 0.081 0.000 2.312 113 L HA 0.351 4.684 4.340 -0.013 0.000 0.281 113 L C 0.367 177.280 176.870 0.072 0.000 1.070 113 L CA -0.346 54.542 54.840 0.080 0.000 0.805 113 L CB 1.082 43.197 42.059 0.094 0.000 1.174 113 L HN 0.627 nan 8.230 nan 0.000 0.434 114 E N 3.148 123.353 120.200 0.008 0.000 2.171 114 E HA 0.506 4.848 4.350 -0.013 0.000 0.271 114 E C -1.682 174.784 176.600 -0.223 0.000 0.916 114 E CA -0.829 55.481 56.400 -0.150 0.000 0.774 114 E CB 1.650 31.327 29.700 -0.039 0.000 1.128 114 E HN 0.368 nan 8.360 nan 0.000 0.403 115 L N 4.327 125.319 121.223 -0.386 0.000 2.313 115 L HA 0.383 4.716 4.340 -0.013 0.000 0.283 115 L C -0.672 175.926 176.870 -0.453 0.000 1.013 115 L CA -0.732 53.851 54.840 -0.428 0.000 0.816 115 L CB 1.773 43.455 42.059 -0.628 0.000 1.236 115 L HN 0.374 nan 8.230 nan 0.000 0.419 116 V N 1.936 121.706 119.914 -0.241 0.000 2.483 116 V HA 0.867 4.979 4.120 -0.013 0.000 0.295 116 V C 0.406 176.526 176.094 0.043 0.000 1.035 116 V CA -0.509 61.743 62.300 -0.081 0.000 0.896 116 V CB 1.672 33.473 31.823 -0.037 0.000 0.986 116 V HN 0.834 nan 8.190 nan 0.000 0.447 117 G N 2.499 111.406 108.800 0.178 0.000 2.566 117 G HA2 0.643 4.595 3.960 -0.013 0.000 0.311 117 G HA3 0.643 4.595 3.960 -0.013 0.000 0.311 117 G C -1.423 173.521 174.900 0.073 0.000 1.322 117 G CA -0.367 44.825 45.100 0.152 0.000 0.969 117 G HN 0.570 nan 8.290 nan 0.000 0.490 118 E N 1.685 121.914 120.200 0.048 0.000 2.158 118 E HA 0.442 4.784 4.350 -0.013 0.000 0.271 118 E C -0.208 176.411 176.600 0.031 0.000 0.911 118 E CA -0.836 55.595 56.400 0.052 0.000 0.767 118 E CB 1.095 30.824 29.700 0.049 0.000 1.120 118 E HN 0.206 nan 8.360 nan 0.000 0.405 119 I N 5.803 126.405 120.570 0.052 0.000 2.379 119 I HA 0.106 4.268 4.170 -0.013 0.000 0.290 119 I C 0.922 177.061 176.117 0.037 0.000 1.063 119 I CA -0.053 61.269 61.300 0.037 0.000 1.351 119 I CB 0.835 38.884 38.000 0.082 0.000 1.410 119 I HN 0.535 nan 8.210 nan 0.000 0.505 120 K N 4.665 125.081 120.400 0.026 0.000 2.348 120 K HA 0.150 4.462 4.320 -0.013 0.000 0.194 120 K C 0.416 177.039 176.600 0.037 0.000 1.052 120 K CA 0.309 56.621 56.287 0.041 0.000 1.004 120 K CB 0.970 33.509 32.500 0.065 0.000 0.873 120 K HN 0.665 nan 8.250 nan 0.000 0.523 121 E N 0.453 120.669 120.200 0.026 0.000 2.321 121 E HA 0.360 4.702 4.350 -0.013 0.000 0.281 121 E C -1.448 175.166 176.600 0.023 0.000 0.910 121 E CA -0.538 55.880 56.400 0.029 0.000 0.770 121 E CB 1.795 31.517 29.700 0.037 0.000 1.225 121 E HN -0.222 nan 8.360 nan 0.000 0.417 126 K N 1.334 121.901 120.400 0.280 0.000 2.561 126 K HA 0.377 4.689 4.320 -0.013 0.000 0.254 126 K C -1.416 175.332 176.600 0.247 0.000 0.942 126 K CA -0.504 55.975 56.287 0.320 0.000 0.818 126 K CB 2.297 34.873 32.500 0.127 0.000 1.306 126 K HN -0.090 nan 8.250 nan 0.000 0.435 127 V N 2.747 122.783 119.914 0.204 0.000 2.667 127 V HA 0.542 4.654 4.120 -0.013 0.000 0.308 127 V C -0.459 175.631 176.094 -0.007 0.000 1.048 127 V CA -0.964 61.346 62.300 0.015 0.000 0.928 127 V CB 1.801 33.528 31.823 -0.160 0.000 1.004 127 V HN 0.495 nan 8.190 nan 0.000 0.444 128 V N 3.819 123.713 119.914 -0.034 0.000 2.409 128 V HA 0.600 4.713 4.120 -0.013 0.000 0.291 128 V C -0.362 175.672 176.094 -0.099 0.000 1.020 128 V CA -0.394 61.855 62.300 -0.084 0.000 0.848 128 V CB 1.737 33.537 31.823 -0.038 0.000 0.990 128 V HN 0.644 nan 8.190 nan 0.000 0.430 129 V N 4.172 123.988 119.914 -0.163 0.000 2.823 129 V HA 0.525 4.638 4.120 -0.013 0.000 0.312 129 V C -0.312 175.717 176.094 -0.108 0.000 1.072 129 V CA -0.772 61.460 62.300 -0.113 0.000 0.937 129 V CB 2.218 33.967 31.823 -0.122 0.000 1.013 129 V HN 1.001 nan 8.190 nan 0.000 0.430 130 E N 3.762 123.949 120.200 -0.021 0.000 2.133 130 E HA 0.665 5.007 4.350 -0.013 0.000 0.274 130 E C -1.698 174.915 176.600 0.021 0.000 0.930 130 E CA -0.593 55.823 56.400 0.026 0.000 0.770 130 E CB 1.535 31.275 29.700 0.066 0.000 1.104 130 E HN 0.525 nan 8.360 nan 0.000 0.403 131 I N 3.242 123.822 120.570 0.017 0.000 2.433 131 I HA 0.473 4.636 4.170 -0.013 0.000 0.292 131 I C -0.475 175.636 176.117 -0.010 0.000 1.001 131 I CA -0.633 60.682 61.300 0.026 0.000 1.119 131 I CB 2.039 40.065 38.000 0.044 0.000 1.289 131 I HN 0.641 nan 8.210 nan 0.000 0.438 132 A N 6.888 129.694 122.820 -0.023 0.000 2.304 132 A HA 0.823 5.136 4.320 -0.013 0.000 0.314 132 A C -1.067 176.480 177.584 -0.062 0.000 1.187 132 A CA -0.527 51.489 52.037 -0.036 0.000 0.810 132 A CB 0.825 19.811 19.000 -0.022 0.000 1.183 132 A HN 0.762 nan 8.150 nan 0.000 0.487 133 L N 2.776 123.969 121.223 -0.050 0.000 2.333 133 L HA 0.715 5.048 4.340 -0.013 0.000 0.280 133 L C -0.459 176.400 176.870 -0.018 0.000 1.004 133 L CA 0.100 54.910 54.840 -0.050 0.000 0.820 133 L CB 1.806 43.844 42.059 -0.036 0.000 1.247 133 L HN 0.633 nan 8.230 nan 0.000 0.416 134 S N 3.337 119.026 115.700 -0.019 0.000 2.566 134 S HA 0.990 5.453 4.470 -0.013 0.000 0.298 134 S C -0.621 173.989 174.600 0.017 0.000 1.083 134 S CA -0.356 57.846 58.200 0.004 0.000 0.978 134 S CB 1.943 65.143 63.200 0.001 0.000 1.073 134 S HN 0.885 nan 8.310 nan 0.000 0.491 140 C N 2.469 121.789 119.300 0.033 0.000 2.689 140 C HA 0.897 5.349 4.460 -0.013 0.000 0.336 140 C C 0.823 175.848 174.990 0.058 0.000 1.304 140 C CA 0.410 59.464 59.018 0.061 0.000 1.860 140 C CB 0.080 27.869 27.740 0.081 0.000 2.405 140 C HN 0.919 nan 8.230 nan 0.000 0.557 141 A N 0.195 123.025 122.820 0.017 0.000 2.540 141 A HA 0.716 5.029 4.320 -0.013 0.000 0.297 141 A C -1.227 176.304 177.584 -0.088 0.000 1.056 141 A CA -0.311 51.699 52.037 -0.045 0.000 0.700 141 A CB 1.002 20.008 19.000 0.010 0.000 1.280 141 A HN 0.143 nan 8.150 nan 0.000 0.398 142 R N 0.700 121.119 120.500 -0.134 0.000 2.514 142 R HA 0.721 5.053 4.340 -0.013 0.000 0.301 142 R C 0.010 176.240 176.300 -0.116 0.000 0.962 142 R CA -0.155 55.888 56.100 -0.094 0.000 0.882 142 R CB 1.801 32.062 30.300 -0.066 0.000 1.143 142 R HN 1.113 nan 8.270 nan 0.000 0.452 143 G N 1.368 110.130 108.800 -0.064 0.000 2.513 143 G HA2 0.416 4.369 3.960 -0.013 0.000 0.317 143 G HA3 0.416 4.369 3.960 -0.013 0.000 0.317 143 G C -1.171 173.742 174.900 0.021 0.000 1.277 143 G CA -0.233 44.838 45.100 -0.048 0.000 0.955 143 G HN 0.601 nan 8.290 nan 0.000 0.484 147 A N 4.669 127.515 122.820 0.044 0.000 2.317 147 A HA 0.993 5.305 4.320 -0.013 0.000 0.327 147 A C -0.269 177.462 177.584 0.244 0.000 1.178 147 A CA -0.321 51.807 52.037 0.152 0.000 0.817 147 A CB 1.784 20.905 19.000 0.202 0.000 1.189 147 A HN 1.720 nan 8.150 nan 0.000 0.489 148 V N 0.203 120.182 119.914 0.109 0.000 3.096 148 V HA 0.652 4.764 4.120 -0.013 0.000 0.319 148 V C 0.309 176.038 176.094 -0.608 0.000 1.103 148 V CA -0.999 61.249 62.300 -0.086 0.000 1.016 148 V CB 1.125 32.891 31.823 -0.095 0.000 1.090 148 V HN 1.084 nan 8.190 nan 0.000 0.449 151 P HA 0.000 nan 4.420 nan 0.000 0.216 151 P CA 0.000 63.053 63.100 -0.078 0.000 0.800 151 P CB 0.000 31.666 31.700 -0.057 0.000 0.726