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 2q5b_1_B DATA FIRST_RESID 1 DATA SEQUENCE ETFTVKMGAD SGLLQFEPAN VTVHPGDTVK WVNNKLPPHN ILFDDKQVPG DATA SEQUENCE ASKELADKLS HSQLMFSPGE SYEITFSSDF PAGTYTYYCA PHRGAGMVGK DATA SEQUENCE ITVEG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.478 176.600 -0.203 0.000 1.382 1 E CA 0.000 56.301 56.400 -0.165 0.000 0.976 1 E CB 0.000 29.621 29.700 -0.132 0.000 0.812 2 T N 2.402 116.759 114.554 -0.328 0.000 2.779 2 T HA 0.662 5.026 4.350 0.023 0.000 0.280 2 T C -0.775 173.669 174.700 -0.427 0.000 0.987 2 T CA -0.307 61.645 62.100 -0.247 0.000 0.966 2 T CB 0.463 69.240 68.868 -0.151 0.000 0.933 2 T HN -0.108 nan 8.240 nan 0.000 0.442 3 F N 1.784 121.652 119.950 -0.137 0.000 2.427 3 F HA 0.422 4.962 4.527 0.022 0.000 0.346 3 F C 1.069 176.742 175.800 -0.211 0.000 1.120 3 F CA -0.808 57.098 58.000 -0.157 0.000 1.033 3 F CB 1.452 40.346 39.000 -0.176 0.000 1.126 3 F HN 0.336 nan 8.300 nan 0.000 0.462 4 T N 3.548 118.086 114.554 -0.027 0.000 2.799 4 T HA 0.550 4.914 4.350 0.023 0.000 0.286 4 T C -0.471 174.176 174.700 -0.088 0.000 0.973 4 T CA -0.514 61.537 62.100 -0.083 0.000 1.035 4 T CB 1.233 70.072 68.868 -0.047 0.000 0.932 4 T HN 0.253 nan 8.240 nan 0.000 0.469 5 V N 4.760 124.570 119.914 -0.173 0.000 2.444 5 V HA 0.345 4.479 4.120 0.023 0.000 0.294 5 V C 0.079 176.234 176.094 0.101 0.000 1.022 5 V CA -1.071 61.180 62.300 -0.082 0.000 0.850 5 V CB 1.567 33.218 31.823 -0.287 0.000 0.992 5 V HN 0.762 nan 8.190 nan 0.000 0.426 6 K N 5.399 125.880 120.400 0.136 0.000 2.322 6 K HA 0.509 4.843 4.320 0.023 0.000 0.283 6 K C -0.464 176.240 176.600 0.174 0.000 1.042 6 K CA -0.124 56.243 56.287 0.134 0.000 0.958 6 K CB 0.859 33.400 32.500 0.069 0.000 0.984 6 K HN 0.586 nan 8.250 nan 0.000 0.473 7 M N 2.495 122.159 119.600 0.107 0.000 2.111 7 M HA 0.233 4.727 4.480 0.023 0.000 0.351 7 M C 0.164 176.219 176.300 -0.408 0.000 1.214 7 M CA -0.174 55.002 55.300 -0.207 0.000 1.120 7 M CB 0.938 33.457 32.600 -0.136 0.000 1.443 7 M HN 0.915 nan 8.290 nan 0.000 0.429 8 G N 2.300 110.827 108.800 -0.454 0.000 3.322 8 G HA2 0.105 4.079 3.960 0.023 0.000 0.686 8 G HA3 0.105 4.079 3.960 0.023 0.000 0.686 8 G C -0.616 174.230 174.900 -0.091 0.000 1.015 8 G CA -0.530 44.440 45.100 -0.217 0.000 0.826 8 G HN 1.024 nan 8.290 nan 0.000 0.538 9 A N 1.992 124.768 122.820 -0.074 0.000 2.351 9 A HA 0.648 4.982 4.320 0.023 0.000 0.257 9 A C 1.368 178.943 177.584 -0.014 0.000 1.087 9 A CA 0.628 52.647 52.037 -0.031 0.000 0.798 9 A CB 0.354 19.336 19.000 -0.029 0.000 1.033 9 A HN 0.738 nan 8.150 nan 0.000 0.488 10 D N 0.842 121.242 120.400 -0.001 0.000 2.190 10 D HA -0.149 4.505 4.640 0.023 0.000 0.200 10 D C 2.137 178.437 176.300 -0.000 0.000 0.992 10 D CA 2.074 56.077 54.000 0.004 0.000 0.854 10 D CB -0.173 40.632 40.800 0.007 0.000 0.936 10 D HN 0.642 nan 8.370 nan 0.000 0.462 11 S N -1.138 114.558 115.700 -0.006 0.000 2.555 11 S HA 0.172 4.656 4.470 0.023 0.000 0.230 11 S C 1.776 176.368 174.600 -0.014 0.000 0.978 11 S CA 0.801 58.996 58.200 -0.008 0.000 0.934 11 S CB 0.257 63.451 63.200 -0.009 0.000 0.766 11 S HN 0.343 nan 8.310 nan 0.000 0.533 12 G N 0.617 109.406 108.800 -0.018 0.000 2.175 12 G HA2 -0.215 3.759 3.960 0.023 0.000 0.244 12 G HA3 -0.215 3.759 3.960 0.023 0.000 0.244 12 G C -0.032 174.839 174.900 -0.049 0.000 0.982 12 G CA 0.032 45.117 45.100 -0.026 0.000 0.641 12 G HN 0.523 nan 8.290 nan 0.000 0.527 13 L N 0.951 122.143 121.223 -0.052 0.000 2.426 13 L HA 0.357 4.711 4.340 0.023 0.000 0.271 13 L C 1.252 178.052 176.870 -0.117 0.000 1.169 13 L CA -0.474 54.323 54.840 -0.071 0.000 0.836 13 L CB 0.737 42.765 42.059 -0.051 0.000 1.112 13 L HN 0.047 nan 8.230 nan 0.000 0.465 14 L N 4.523 125.654 121.223 -0.153 0.000 2.384 14 L HA 0.190 4.544 4.340 0.023 0.000 0.258 14 L C -0.051 176.692 176.870 -0.211 0.000 1.266 14 L CA 0.257 54.952 54.840 -0.241 0.000 1.162 14 L CB -0.585 41.286 42.059 -0.314 0.000 1.375 14 L HN 0.670 nan 8.230 nan 0.000 0.420 15 Q N 0.854 120.510 119.800 -0.240 0.000 2.416 15 Q HA 0.492 4.846 4.340 0.023 0.000 0.281 15 Q C -1.239 174.600 176.000 -0.269 0.000 1.067 15 Q CA -0.825 54.868 55.803 -0.183 0.000 0.809 15 Q CB 2.812 31.511 28.738 -0.064 0.000 1.418 15 Q HN 0.143 nan 8.270 nan 0.000 0.411 16 F N 1.220 121.169 119.950 -0.001 0.000 2.396 16 F HA 0.277 4.817 4.527 0.021 0.000 0.343 16 F C 0.435 176.267 175.800 0.052 0.000 1.104 16 F CA -0.096 57.947 58.000 0.073 0.000 1.161 16 F CB 0.964 40.085 39.000 0.202 0.000 1.146 16 F HN 0.379 nan 8.300 nan 0.000 0.522 17 E N 5.528 125.868 120.200 0.233 0.000 2.283 17 E HA 0.316 4.680 4.350 0.023 0.000 0.258 17 E C -2.821 173.841 176.600 0.103 0.000 0.893 17 E CA -2.417 54.057 56.400 0.123 0.000 0.798 17 E CB 1.765 31.503 29.700 0.063 0.000 1.242 17 E HN 0.175 nan 8.360 nan 0.000 0.414 18 P HA 0.120 nan 4.420 nan 0.000 0.275 18 P C 0.048 177.415 177.300 0.112 0.000 1.228 18 P CA -0.023 63.121 63.100 0.072 0.000 0.786 18 P CB 1.670 33.393 31.700 0.037 0.000 0.927 19 A N 3.290 126.170 122.820 0.101 0.000 1.968 19 A HA -0.034 4.300 4.320 0.023 0.000 0.217 19 A C 0.825 178.439 177.584 0.050 0.000 1.169 19 A CA 1.035 53.136 52.037 0.107 0.000 0.638 19 A CB -0.495 18.549 19.000 0.073 0.000 0.812 19 A HN 0.575 nan 8.150 nan 0.000 0.446 20 N N -0.181 118.533 118.700 0.023 0.000 2.372 20 N HA 0.496 5.250 4.740 0.023 0.000 0.285 20 N C -1.616 173.864 175.510 -0.050 0.000 1.008 20 N CA -0.086 52.960 53.050 -0.007 0.000 0.880 20 N CB 2.241 40.718 38.487 -0.018 0.000 1.239 20 N HN -0.053 nan 8.380 nan 0.000 0.484 21 V N 1.552 121.407 119.914 -0.099 0.000 2.588 21 V HA 0.403 4.537 4.120 0.023 0.000 0.304 21 V C -0.009 175.879 176.094 -0.343 0.000 1.042 21 V CA -0.554 61.599 62.300 -0.244 0.000 0.877 21 V CB 2.103 33.744 31.823 -0.303 0.000 0.996 21 V HN 0.558 nan 8.190 nan 0.000 0.425 22 T N 4.306 118.602 114.554 -0.431 0.000 2.767 22 T HA 0.684 5.048 4.350 0.023 0.000 0.284 22 T C -0.429 173.819 174.700 -0.753 0.000 0.973 22 T CA -0.292 61.530 62.100 -0.464 0.000 0.996 22 T CB 1.570 70.251 68.868 -0.311 0.000 0.927 22 T HN 0.368 nan 8.240 nan 0.000 0.456 23 V N 3.097 122.593 119.914 -0.697 0.000 2.962 23 V HA 0.456 4.590 4.120 0.023 0.000 0.313 23 V C -0.909 174.865 176.094 -0.533 0.000 1.099 23 V CA -0.984 60.899 62.300 -0.695 0.000 0.971 23 V CB 2.298 33.736 31.823 -0.641 0.000 1.028 23 V HN 0.930 nan 8.190 nan 0.000 0.430 24 H N 2.648 121.673 119.070 -0.075 0.000 2.502 24 H HA 0.469 5.039 4.556 0.023 0.000 0.338 24 H C -2.522 172.802 175.328 -0.006 0.000 1.155 24 H CA -2.010 54.024 56.048 -0.024 0.000 1.237 24 H CB 1.251 31.026 29.762 0.022 0.000 1.534 24 H HN 0.401 nan 8.280 nan 0.000 0.523 25 P HA -0.040 nan 4.420 nan 0.000 0.264 25 P C 0.902 178.257 177.300 0.091 0.000 1.183 25 P CA 1.542 64.703 63.100 0.101 0.000 0.763 25 P CB 0.486 32.246 31.700 0.100 0.000 0.807 26 G N 1.747 110.584 108.800 0.061 0.000 2.241 26 G HA2 -0.190 3.784 3.960 0.023 0.000 0.244 26 G HA3 -0.190 3.784 3.960 0.023 0.000 0.244 26 G C 0.078 175.000 174.900 0.038 0.000 0.998 26 G CA -0.208 44.913 45.100 0.034 0.000 0.621 26 G HN 0.502 nan 8.290 nan 0.000 0.519 27 D N 0.981 121.434 120.400 0.089 0.000 2.358 27 D HA 0.561 5.215 4.640 0.023 0.000 0.244 27 D C 0.453 176.817 176.300 0.107 0.000 1.163 27 D CA 0.699 54.778 54.000 0.132 0.000 0.945 27 D CB 0.963 41.922 40.800 0.266 0.000 1.152 27 D HN 0.111 nan 8.370 nan 0.000 0.451 28 T N 0.287 114.900 114.554 0.097 0.000 2.829 28 T HA 0.449 4.812 4.350 0.023 0.000 0.280 28 T C -0.309 174.428 174.700 0.062 0.000 0.999 28 T CA -0.655 61.460 62.100 0.026 0.000 0.983 28 T CB 1.503 70.339 68.868 -0.053 0.000 0.968 28 T HN -0.038 nan 8.240 nan 0.000 0.446 29 V N 3.579 123.477 119.914 -0.026 0.000 2.398 29 V HA 0.503 4.636 4.120 0.023 0.000 0.286 29 V C 0.090 175.946 176.094 -0.398 0.000 1.026 29 V CA -0.755 61.383 62.300 -0.269 0.000 0.868 29 V CB 1.486 33.017 31.823 -0.486 0.000 0.982 29 V HN 0.730 nan 8.190 nan 0.000 0.443 30 K N 5.439 125.616 120.400 -0.373 0.000 2.425 30 K HA 0.316 4.650 4.320 0.023 0.000 0.259 30 K C -1.137 175.340 176.600 -0.205 0.000 0.978 30 K CA -0.551 55.622 56.287 -0.190 0.000 0.883 30 K CB 0.971 33.415 32.500 -0.092 0.000 1.110 30 K HN 0.645 nan 8.250 nan 0.000 0.436 31 W N 4.974 126.289 121.300 0.026 0.000 2.316 31 W HA 0.258 4.930 4.660 0.019 0.000 0.311 31 W C 0.005 176.574 176.519 0.084 0.000 1.217 31 W CA -0.802 56.592 57.345 0.083 0.000 1.199 31 W CB 1.594 31.124 29.460 0.117 0.000 1.202 31 W HN 0.269 nan 8.180 nan 0.000 0.528 32 V N 1.646 121.718 119.914 0.263 0.000 2.487 32 V HA 0.340 4.474 4.120 0.023 0.000 0.298 32 V C -0.221 175.979 176.094 0.176 0.000 1.028 32 V CA -1.175 61.232 62.300 0.177 0.000 0.860 32 V CB 1.467 33.353 31.823 0.105 0.000 0.991 32 V HN 0.460 nan 8.190 nan 0.000 0.427 33 N N 4.004 122.800 118.700 0.159 0.000 2.431 33 N HA 0.191 4.945 4.740 0.023 0.000 0.265 33 N C 0.270 175.859 175.510 0.131 0.000 1.184 33 N CA 0.469 53.616 53.050 0.162 0.000 0.943 33 N CB 0.955 39.529 38.487 0.145 0.000 1.080 33 N HN 0.956 nan 8.380 nan 0.000 0.477 34 N N 2.772 121.548 118.700 0.125 0.000 2.831 34 N HA 0.204 4.958 4.740 0.023 0.000 0.233 34 N C -0.950 174.617 175.510 0.094 0.000 1.031 34 N CA 0.960 54.063 53.050 0.088 0.000 1.198 34 N CB 0.388 38.908 38.487 0.056 0.000 1.595 34 N HN 0.282 nan 8.380 nan 0.000 0.588 35 K N 0.923 121.385 120.400 0.104 0.000 2.318 35 K HA 0.371 4.705 4.320 0.023 0.000 0.249 35 K C -0.335 176.355 176.600 0.151 0.000 0.942 35 K CA -0.722 55.619 56.287 0.091 0.000 0.808 35 K CB 1.765 34.288 32.500 0.038 0.000 1.189 35 K HN 0.358 nan 8.250 nan 0.000 0.428 36 L N 0.559 121.820 121.223 0.064 0.000 3.660 36 L HA -0.199 4.155 4.340 0.023 0.000 0.440 36 L C -1.847 174.943 176.870 -0.134 0.000 1.262 36 L CA -0.267 54.573 54.840 0.000 0.000 0.837 36 L CB -1.446 40.590 42.059 -0.039 0.000 1.689 36 L HN 0.371 nan 8.230 nan 0.000 0.890 37 P HA 0.209 nan 4.420 nan 0.000 0.272 37 P C -2.194 174.909 177.300 -0.328 0.000 1.240 37 P CA -0.820 62.028 63.100 -0.421 0.000 0.791 37 P CB -0.040 31.569 31.700 -0.151 0.000 0.978 38 P HA 0.283 nan 4.420 nan 0.000 0.279 38 P C -0.676 176.172 177.300 -0.754 0.000 1.252 38 P CA 0.137 62.723 63.100 -0.856 0.000 0.811 38 P CB 0.864 31.700 31.700 -1.440 0.000 1.035 39 H N 0.756 119.688 119.070 -0.229 0.000 2.865 39 H HA 0.428 4.997 4.556 0.022 0.000 0.372 39 H C 0.137 175.388 175.328 -0.129 0.000 1.173 39 H CA -0.335 55.642 56.048 -0.120 0.000 1.147 39 H CB 2.263 31.997 29.762 -0.047 0.000 1.805 39 H HN 0.551 nan 8.280 nan 0.000 0.553 40 N N 0.399 119.139 118.700 0.067 0.000 3.102 40 N HA 0.410 5.164 4.740 0.023 0.000 0.299 40 N C -1.287 174.222 175.510 -0.002 0.000 1.482 40 N CA -0.755 52.296 53.050 0.001 0.000 0.785 40 N CB 1.368 39.843 38.487 -0.020 0.000 1.680 40 N HN 0.515 nan 8.380 nan 0.000 0.594 41 I N 0.335 120.809 120.570 -0.159 0.000 2.517 41 I HA 0.321 4.505 4.170 0.023 0.000 0.280 41 I C -1.120 174.755 176.117 -0.403 0.000 1.061 41 I CA -0.384 60.700 61.300 -0.360 0.000 1.091 41 I CB 1.277 38.858 38.000 -0.699 0.000 1.205 41 I HN 0.266 nan 8.210 nan 0.000 0.459 42 L N 5.698 126.594 121.223 -0.546 0.000 2.305 42 L HA 0.529 4.883 4.340 0.023 0.000 0.284 42 L C -0.790 175.741 176.870 -0.565 0.000 1.013 42 L CA -0.593 53.910 54.840 -0.562 0.000 0.819 42 L CB 1.425 42.961 42.059 -0.873 0.000 1.227 42 L HN 0.350 nan 8.230 nan 0.000 0.417 43 F N 1.586 121.477 119.950 -0.098 0.000 2.445 43 F HA 0.093 4.632 4.527 0.021 0.000 0.359 43 F C 0.941 176.822 175.800 0.135 0.000 1.101 43 F CA -0.330 57.726 58.000 0.094 0.000 1.177 43 F CB 0.450 39.548 39.000 0.165 0.000 1.110 43 F HN 0.420 nan 8.300 nan 0.000 0.522 44 D N 3.683 124.292 120.400 0.348 0.000 2.389 44 D HA -0.074 4.580 4.640 0.023 0.000 0.263 44 D C 0.881 177.330 176.300 0.248 0.000 1.255 44 D CA -0.008 54.200 54.000 0.346 0.000 0.914 44 D CB 0.469 41.451 40.800 0.303 0.000 1.116 44 D HN 0.579 nan 8.370 nan 0.000 0.502 45 D N 2.805 123.323 120.400 0.197 0.000 2.378 45 D HA -0.123 4.531 4.640 0.023 0.000 0.227 45 D C 0.738 177.092 176.300 0.089 0.000 1.012 45 D CA 0.811 54.893 54.000 0.137 0.000 0.905 45 D CB 0.066 40.930 40.800 0.106 0.000 0.895 45 D HN 0.299 nan 8.370 nan 0.000 0.532 46 K N -0.413 120.040 120.400 0.089 0.000 2.372 46 K HA 0.148 4.482 4.320 0.023 0.000 0.200 46 K C 0.447 177.077 176.600 0.051 0.000 1.022 46 K CA 0.040 56.360 56.287 0.054 0.000 1.125 46 K CB 0.630 33.155 32.500 0.041 0.000 0.855 46 K HN 0.294 nan 8.250 nan 0.000 0.524 47 Q N 1.263 121.113 119.800 0.083 0.000 2.158 47 Q HA 0.128 4.482 4.340 0.023 0.000 0.306 47 Q C -0.326 175.719 176.000 0.076 0.000 0.878 47 Q CA -0.231 55.618 55.803 0.077 0.000 1.136 47 Q CB 1.171 29.970 28.738 0.103 0.000 1.253 47 Q HN 0.007 nan 8.270 nan 0.000 0.441 48 V N -3.377 116.544 119.914 0.011 0.000 2.960 48 V HA 0.702 4.836 4.120 0.023 0.000 0.315 48 V C -2.877 173.080 176.094 -0.229 0.000 1.087 48 V CA -3.236 58.962 62.300 -0.170 0.000 0.982 48 V CB 1.573 33.345 31.823 -0.085 0.000 1.039 48 V HN -0.070 nan 8.190 nan 0.000 0.437 49 P HA 0.296 nan 4.420 nan 0.000 0.264 49 P C 0.985 178.215 177.300 -0.117 0.000 1.193 49 P CA 1.851 64.821 63.100 -0.217 0.000 0.763 49 P CB 0.683 32.249 31.700 -0.223 0.000 0.810 50 G N 3.458 112.218 108.800 -0.066 0.000 2.184 50 G HA2 -0.183 3.791 3.960 0.023 0.000 0.264 50 G HA3 -0.183 3.791 3.960 0.023 0.000 0.264 50 G C 0.667 175.550 174.900 -0.028 0.000 0.975 50 G CA 0.461 45.538 45.100 -0.038 0.000 0.642 50 G HN 0.964 nan 8.290 nan 0.000 0.536 51 A N -1.399 121.402 122.820 -0.031 0.000 2.704 51 A HA 0.011 4.345 4.320 0.023 0.000 0.299 51 A C 1.138 178.722 177.584 -0.000 0.000 1.507 51 A CA 2.027 54.060 52.037 -0.008 0.000 0.776 51 A CB -1.770 17.231 19.000 0.001 0.000 1.027 51 A HN 2.338 nan 8.150 nan 0.000 0.475 52 S N -0.575 115.119 115.700 -0.009 0.000 2.416 52 S HA 0.357 4.841 4.470 0.023 0.000 0.287 52 S C 1.239 175.846 174.600 0.011 0.000 1.139 52 S CA 0.151 58.347 58.200 -0.006 0.000 1.058 52 S CB 0.749 63.937 63.200 -0.021 0.000 0.967 52 S HN 0.513 nan 8.310 nan 0.000 0.495 53 K N 3.499 123.909 120.400 0.016 0.000 2.063 53 K HA -0.165 4.169 4.320 0.023 0.000 0.208 53 K C 1.870 178.480 176.600 0.016 0.000 1.048 53 K CA 1.746 58.049 56.287 0.026 0.000 0.928 53 K CB -0.159 32.353 32.500 0.021 0.000 0.713 53 K HN 0.878 nan 8.250 nan 0.000 0.442 54 E N 0.497 120.695 120.200 -0.003 0.000 2.077 54 E HA -0.215 4.149 4.350 0.023 0.000 0.193 54 E C 2.098 178.678 176.600 -0.034 0.000 0.989 54 E CA 0.907 57.296 56.400 -0.019 0.000 0.800 54 E CB -0.029 29.653 29.700 -0.030 0.000 0.746 54 E HN 0.166 nan 8.360 nan 0.000 0.452 55 L N 0.932 122.133 121.223 -0.037 0.000 1.994 55 L HA -0.093 4.261 4.340 0.023 0.000 0.208 55 L C 2.308 179.165 176.870 -0.021 0.000 1.071 55 L CA 2.308 57.114 54.840 -0.056 0.000 0.745 55 L CB -0.864 41.175 42.059 -0.033 0.000 0.892 55 L HN 0.158 nan 8.230 nan 0.000 0.431 56 A N -0.805 122.036 122.820 0.035 0.000 1.908 56 A HA -0.240 4.094 4.320 0.023 0.000 0.218 56 A C 2.001 179.634 177.584 0.082 0.000 1.181 56 A CA 1.948 54.046 52.037 0.101 0.000 0.627 56 A CB -0.912 18.183 19.000 0.159 0.000 0.818 56 A HN 0.558 nan 8.150 nan 0.000 0.445 57 D N -0.257 120.167 120.400 0.040 0.000 2.104 57 D HA -0.129 4.525 4.640 0.023 0.000 0.194 57 D C 1.951 178.256 176.300 0.008 0.000 0.994 57 D CA 1.475 55.488 54.000 0.022 0.000 0.830 57 D CB -0.275 40.527 40.800 0.004 0.000 0.959 57 D HN 0.489 nan 8.370 nan 0.000 0.452 58 K N 0.008 120.399 120.400 -0.014 0.000 2.097 58 K HA -0.026 4.308 4.320 0.023 0.000 0.206 58 K C 2.212 178.824 176.600 0.020 0.000 1.049 58 K CA 0.607 56.882 56.287 -0.020 0.000 0.933 58 K CB -0.025 32.432 32.500 -0.071 0.000 0.717 58 K HN 0.163 nan 8.250 nan 0.000 0.442 59 L N 0.582 121.804 121.223 -0.003 0.000 2.209 59 L HA -0.005 4.349 4.340 0.023 0.000 0.207 59 L C 0.710 177.710 176.870 0.217 0.000 1.094 59 L CA 0.109 54.950 54.840 0.001 0.000 0.790 59 L CB -0.084 41.727 42.059 -0.414 0.000 0.932 59 L HN -0.050 nan 8.230 nan 0.000 0.447 60 S N -0.333 115.494 115.700 0.212 0.000 2.549 60 S HA 0.024 4.508 4.470 0.023 0.000 0.283 60 S C 0.170 174.736 174.600 -0.057 0.000 1.320 60 S CA -0.200 58.103 58.200 0.172 0.000 1.058 60 S CB 0.256 63.511 63.200 0.091 0.000 0.882 60 S HN 0.183 nan 8.310 nan 0.000 0.498 61 H N 2.820 121.691 119.070 -0.331 0.000 2.628 61 H HA 0.238 4.805 4.556 0.017 0.000 0.250 61 H C 1.067 176.218 175.328 -0.295 0.000 1.442 61 H CA -0.390 55.361 56.048 -0.495 0.000 1.282 61 H CB 0.043 29.226 29.762 -0.964 0.000 1.487 61 H HN 0.696 nan 8.280 nan 0.000 0.544 62 S N 2.361 117.944 115.700 -0.195 0.000 2.428 62 S HA -0.055 4.429 4.470 0.023 0.000 0.230 62 S C 0.776 175.331 174.600 -0.075 0.000 1.014 62 S CA 0.141 58.273 58.200 -0.113 0.000 0.957 62 S CB 0.093 63.234 63.200 -0.098 0.000 0.784 62 S HN 0.609 nan 8.310 nan 0.000 0.499 63 Q N 0.933 120.639 119.800 -0.156 0.000 2.392 63 Q HA 0.353 4.707 4.340 0.023 0.000 0.262 63 Q C -0.578 175.492 176.000 0.117 0.000 1.003 63 Q CA -0.087 55.688 55.803 -0.046 0.000 0.888 63 Q CB 0.580 29.242 28.738 -0.127 0.000 1.260 63 Q HN 0.441 nan 8.270 nan 0.000 0.435 64 L N 2.641 123.909 121.223 0.074 0.000 2.380 64 L HA 0.210 4.564 4.340 0.023 0.000 0.273 64 L C 0.003 176.874 176.870 0.001 0.000 1.138 64 L CA 0.163 54.978 54.840 -0.040 0.000 0.832 64 L CB 0.335 42.303 42.059 -0.152 0.000 1.124 64 L HN 0.492 nan 8.230 nan 0.000 0.454 65 M N 3.241 122.759 119.600 -0.137 0.000 2.101 65 M HA 0.251 4.745 4.480 0.023 0.000 0.340 65 M C -0.211 175.993 176.300 -0.161 0.000 1.057 65 M CA -0.005 55.262 55.300 -0.054 0.000 0.984 65 M CB 1.204 33.758 32.600 -0.077 0.000 1.560 65 M HN 0.460 nan 8.290 nan 0.000 0.435 66 F N -0.411 119.549 119.950 0.018 0.000 2.694 66 F HA 0.170 4.709 4.527 0.019 0.000 0.292 66 F C 1.461 177.273 175.800 0.020 0.000 1.121 66 F CA -0.033 57.969 58.000 0.004 0.000 1.352 66 F CB 0.677 39.678 39.000 0.001 0.000 1.107 66 F HN 0.434 nan 8.300 nan 0.000 0.597 67 S N 1.857 117.680 115.700 0.205 0.000 2.430 67 S HA 0.352 4.836 4.470 0.023 0.000 0.289 67 S C -2.574 172.092 174.600 0.110 0.000 1.143 67 S CA -1.907 56.378 58.200 0.141 0.000 1.067 67 S CB 0.406 63.677 63.200 0.118 0.000 0.964 67 S HN -0.229 nan 8.310 nan 0.000 0.485 68 P HA 0.247 nan 4.420 nan 0.000 0.265 68 P C 0.959 178.306 177.300 0.079 0.000 1.193 68 P CA 0.864 64.017 63.100 0.088 0.000 0.765 68 P CB 0.494 32.239 31.700 0.075 0.000 0.823 69 G N 1.587 110.436 108.800 0.082 0.000 2.234 69 G HA2 -0.219 3.755 3.960 0.023 0.000 0.235 69 G HA3 -0.219 3.755 3.960 0.023 0.000 0.235 69 G C 0.186 175.133 174.900 0.078 0.000 0.997 69 G CA 0.241 45.384 45.100 0.072 0.000 0.623 69 G HN 0.707 nan 8.290 nan 0.000 0.514 70 E N 0.893 121.145 120.200 0.087 0.000 2.404 70 E HA 0.549 4.913 4.350 0.023 0.000 0.261 70 E C 0.313 176.979 176.600 0.110 0.000 1.074 70 E CA 0.210 56.665 56.400 0.093 0.000 0.917 70 E CB 0.974 30.730 29.700 0.093 0.000 0.965 70 E HN 0.861 nan 8.360 nan 0.000 0.433 71 S N 1.651 117.425 115.700 0.122 0.000 2.595 71 S HA 0.501 4.985 4.470 0.023 0.000 0.281 71 S C -1.488 173.247 174.600 0.225 0.000 1.117 71 S CA -0.982 57.316 58.200 0.163 0.000 0.873 71 S CB 1.224 64.499 63.200 0.124 0.000 1.108 71 S HN 0.649 nan 8.310 nan 0.000 0.477 72 Y N 0.460 120.839 120.300 0.132 0.000 2.421 72 Y HA 0.601 5.162 4.550 0.017 0.000 0.339 72 Y C -1.143 174.925 175.900 0.280 0.000 0.996 72 Y CA -0.708 57.479 58.100 0.145 0.000 1.046 72 Y CB 1.677 40.148 38.460 0.018 0.000 1.226 72 Y HN 0.909 nan 8.280 nan 0.000 0.445 73 E N 6.367 126.330 120.200 -0.395 0.000 2.238 73 E HA 0.600 4.964 4.350 0.023 0.000 0.267 73 E C -1.342 174.951 176.600 -0.511 0.000 0.887 73 E CA -0.938 55.281 56.400 -0.303 0.000 0.769 73 E CB 2.859 32.465 29.700 -0.158 0.000 1.187 73 E HN 0.588 nan 8.360 nan 0.000 0.416 74 I N 1.604 121.982 120.570 -0.320 0.000 2.466 74 I HA 0.223 4.407 4.170 0.023 0.000 0.289 74 I C -0.511 175.283 176.117 -0.538 0.000 1.026 74 I CA -0.554 60.462 61.300 -0.474 0.000 1.078 74 I CB 2.208 39.866 38.000 -0.570 0.000 1.249 74 I HN 0.356 nan 8.210 nan 0.000 0.429 75 T N 6.187 120.404 114.554 -0.561 0.000 2.733 75 T HA 0.367 4.731 4.350 0.023 0.000 0.294 75 T C -0.098 174.035 174.700 -0.946 0.000 0.956 75 T CA -0.146 61.661 62.100 -0.488 0.000 0.987 75 T CB 0.130 68.842 68.868 -0.261 0.000 0.920 75 T HN 0.166 nan 8.240 nan 0.000 0.470 76 F N 3.546 123.078 119.950 -0.697 0.000 2.640 76 F HA 0.202 4.744 4.527 0.025 0.000 0.354 76 F C 1.675 177.176 175.800 -0.499 0.000 1.213 76 F CA -0.713 56.723 58.000 -0.940 0.000 1.314 76 F CB -0.510 38.155 39.000 -0.558 0.000 1.679 76 F HN 0.534 nan 8.300 nan 0.000 0.622 77 S N -0.191 115.286 115.700 -0.371 0.000 2.617 77 S HA -0.004 4.480 4.470 0.023 0.000 0.255 77 S C 1.614 176.344 174.600 0.217 0.000 1.318 77 S CA -0.116 58.100 58.200 0.026 0.000 0.978 77 S CB 0.786 64.049 63.200 0.105 0.000 0.961 77 S HN 0.502 nan 8.310 nan 0.000 0.582 78 S N -0.425 115.378 115.700 0.172 0.000 2.507 78 S HA -0.082 4.402 4.470 0.023 0.000 0.235 78 S C 0.851 175.567 174.600 0.193 0.000 0.988 78 S CA 0.915 59.214 58.200 0.164 0.000 0.944 78 S CB -0.640 62.622 63.200 0.102 0.000 0.762 78 S HN 0.722 nan 8.310 nan 0.000 0.526 79 D N 0.867 121.411 120.400 0.241 0.000 2.312 79 D HA 0.164 4.818 4.640 0.023 0.000 0.211 79 D C -0.290 176.073 176.300 0.105 0.000 0.964 79 D CA 0.312 54.391 54.000 0.132 0.000 0.877 79 D CB -0.178 40.645 40.800 0.038 0.000 0.924 79 D HN 0.490 nan 8.370 nan 0.000 0.515 80 F N 1.991 121.991 119.950 0.083 0.000 2.411 80 F HA 0.271 4.811 4.527 0.021 0.000 0.350 80 F C -1.532 174.392 175.800 0.207 0.000 1.114 80 F CA -2.367 55.732 58.000 0.166 0.000 1.135 80 F CB 0.914 40.039 39.000 0.209 0.000 1.120 80 F HN -0.224 nan 8.300 nan 0.000 0.495 81 P HA 0.122 nan 4.420 nan 0.000 0.272 81 P C -0.663 176.814 177.300 0.295 0.000 1.223 81 P CA -0.346 62.894 63.100 0.234 0.000 0.784 81 P CB 0.784 32.555 31.700 0.118 0.000 0.923 82 A N 1.518 124.448 122.820 0.183 0.000 2.386 82 A HA 0.604 4.937 4.320 0.023 0.000 0.248 82 A C 0.823 178.471 177.584 0.107 0.000 1.082 82 A CA 0.821 52.949 52.037 0.151 0.000 0.789 82 A CB -0.704 18.351 19.000 0.092 0.000 1.025 82 A HN 0.931 nan 8.150 nan 0.000 0.490 83 G N -0.577 108.282 108.800 0.097 0.000 2.293 83 G HA2 0.459 4.433 3.960 0.023 0.000 0.282 83 G HA3 0.459 4.433 3.960 0.023 0.000 0.282 83 G C -0.232 174.707 174.900 0.066 0.000 1.299 83 G CA 0.053 45.171 45.100 0.031 0.000 1.018 83 G HN 1.987 nan 8.290 nan 0.000 0.478 84 T N -1.941 112.615 114.554 0.002 0.000 2.829 84 T HA 0.684 5.047 4.350 0.023 0.000 0.282 84 T C -1.084 173.653 174.700 0.061 0.000 0.990 84 T CA -0.433 61.718 62.100 0.085 0.000 1.028 84 T CB 1.665 70.567 68.868 0.057 0.000 0.951 84 T HN 0.770 nan 8.240 nan 0.000 0.460 85 Y N 1.129 121.533 120.300 0.173 0.000 2.376 85 Y HA 0.420 4.985 4.550 0.024 0.000 0.326 85 Y C 0.601 176.766 175.900 0.441 0.000 0.970 85 Y CA -0.866 57.447 58.100 0.355 0.000 1.248 85 Y CB 1.524 40.257 38.460 0.455 0.000 1.117 85 Y HN 0.720 nan 8.280 nan 0.000 0.476 86 T N 4.626 119.444 114.554 0.440 0.000 2.799 86 T HA 0.465 4.829 4.350 0.023 0.000 0.286 86 T C -0.869 173.990 174.700 0.265 0.000 0.973 86 T CA -0.419 61.841 62.100 0.266 0.000 1.035 86 T CB 0.219 69.170 68.868 0.139 0.000 0.932 86 T HN 0.497 nan 8.240 nan 0.000 0.469 87 Y N 1.004 121.257 120.300 -0.078 0.000 2.609 87 Y HA 0.800 5.365 4.550 0.025 0.000 0.342 87 Y C -1.150 174.684 175.900 -0.109 0.000 1.058 87 Y CA -2.037 55.830 58.100 -0.388 0.000 1.055 87 Y CB 1.149 38.859 38.460 -1.249 0.000 1.292 87 Y HN 0.736 nan 8.280 nan 0.000 0.476 88 Y N -0.963 119.292 120.300 -0.074 0.000 2.625 88 Y HA 0.640 5.206 4.550 0.025 0.000 0.338 88 Y C -1.311 174.725 175.900 0.226 0.000 1.123 88 Y CA -2.332 55.814 58.100 0.076 0.000 1.046 88 Y CB 0.938 39.419 38.460 0.036 0.000 1.299 88 Y HN 1.048 nan 8.280 nan 0.000 0.464 89 C N 2.674 122.253 119.300 0.466 0.000 2.285 89 C HA 0.770 5.244 4.460 0.023 0.000 0.335 89 C C 1.574 176.733 174.990 0.282 0.000 1.267 89 C CA 0.287 59.483 59.018 0.296 0.000 1.762 89 C CB -0.525 27.363 27.740 0.247 0.000 2.365 89 C HN 1.110 nan 8.230 nan 0.000 0.527 90 A N 7.495 130.418 122.820 0.171 0.000 1.865 90 A HA 0.015 4.349 4.320 0.023 0.000 0.217 90 A C 0.039 177.641 177.584 0.031 0.000 1.191 90 A CA 1.864 54.013 52.037 0.187 0.000 0.623 90 A CB -1.661 17.409 19.000 0.116 0.000 0.826 90 A HN 0.809 nan 8.150 nan 0.000 0.444 91 P HA -0.133 nan 4.420 nan 0.000 0.219 91 P C 0.134 177.233 177.300 -0.335 0.000 1.146 91 P CA 1.504 64.410 63.100 -0.323 0.000 0.808 91 P CB -0.323 31.012 31.700 -0.607 0.000 0.779 92 H N -2.384 116.717 119.070 0.052 0.000 2.581 92 H HA 0.308 4.878 4.556 0.022 0.000 0.275 92 H C 1.973 177.329 175.328 0.047 0.000 1.126 92 H CA -0.452 55.618 56.048 0.037 0.000 1.097 92 H CB 0.281 30.061 29.762 0.030 0.000 1.626 92 H HN -0.093 nan 8.280 nan 0.000 0.565 93 R N 0.854 121.440 120.500 0.143 0.000 2.083 93 R HA -0.109 4.245 4.340 0.023 0.000 0.237 93 R C 2.196 178.519 176.300 0.037 0.000 1.137 93 R CA 1.603 57.760 56.100 0.095 0.000 0.951 93 R CB -0.393 29.923 30.300 0.027 0.000 0.851 93 R HN 0.447 nan 8.270 nan 0.000 0.434 94 G N -0.833 107.985 108.800 0.030 0.000 2.509 94 G HA2 -0.140 3.834 3.960 0.023 0.000 0.218 94 G HA3 -0.140 3.834 3.960 0.023 0.000 0.218 94 G C 1.179 176.094 174.900 0.026 0.000 1.124 94 G CA 0.567 45.676 45.100 0.015 0.000 0.776 94 G HN 0.454 nan 8.290 nan 0.000 0.547 95 A N -0.547 122.305 122.820 0.053 0.000 2.218 95 A HA 0.493 4.827 4.320 0.023 0.000 0.209 95 A C 1.876 179.471 177.584 0.018 0.000 1.168 95 A CA 1.241 53.299 52.037 0.035 0.000 0.804 95 A CB -0.198 18.828 19.000 0.044 0.000 0.834 95 A HN 1.466 nan 8.150 nan 0.000 0.482 96 G N -1.435 107.382 108.800 0.029 0.000 2.134 96 G HA2 -0.217 3.757 3.960 0.023 0.000 0.209 96 G HA3 -0.217 3.757 3.960 0.023 0.000 0.209 96 G C 0.212 175.134 174.900 0.036 0.000 0.993 96 G CA 0.164 45.277 45.100 0.021 0.000 0.669 96 G HN 0.543 nan 8.290 nan 0.000 0.519 97 M N 1.698 121.333 119.600 0.058 0.000 3.011 97 M HA 0.540 5.034 4.480 0.023 0.000 0.292 97 M C -0.523 175.920 176.300 0.238 0.000 1.440 97 M CA 0.083 55.412 55.300 0.048 0.000 1.552 97 M CB 0.109 32.677 32.600 -0.053 0.000 1.187 97 M HN -0.009 nan 8.290 nan 0.000 0.520 98 V N 2.884 122.932 119.914 0.223 0.000 2.841 98 V HA 0.915 5.048 4.120 0.023 0.000 0.310 98 V C 0.183 176.230 176.094 -0.078 0.000 1.090 98 V CA -0.775 61.582 62.300 0.094 0.000 0.930 98 V CB 2.075 33.915 31.823 0.027 0.000 1.014 98 V HN 0.779 nan 8.190 nan 0.000 0.425 99 G N 2.166 110.561 108.800 -0.675 0.000 2.733 99 G HA2 0.763 4.737 3.960 0.023 0.000 0.288 99 G HA3 0.763 4.737 3.960 0.023 0.000 0.288 99 G C -1.696 172.826 174.900 -0.630 0.000 1.373 99 G CA -0.675 43.946 45.100 -0.798 0.000 0.895 99 G HN 0.609 nan 8.290 nan 0.000 0.479 100 K N 0.199 120.522 120.400 -0.129 0.000 2.513 100 K HA 0.479 4.813 4.320 0.023 0.000 0.251 100 K C -1.366 175.358 176.600 0.207 0.000 0.939 100 K CA -0.732 55.620 56.287 0.109 0.000 0.793 100 K CB 1.817 34.344 32.500 0.044 0.000 1.241 100 K HN 0.266 nan 8.250 nan 0.000 0.431 101 I N 3.307 124.055 120.570 0.296 0.000 2.354 101 I HA 0.244 4.428 4.170 0.023 0.000 0.292 101 I C -0.086 176.035 176.117 0.007 0.000 0.989 101 I CA -0.519 60.816 61.300 0.057 0.000 1.188 101 I CB 1.425 39.387 38.000 -0.063 0.000 1.342 101 I HN 0.528 nan 8.210 nan 0.000 0.457 102 T N 5.837 120.315 114.554 -0.127 0.000 2.758 102 T HA 0.446 4.810 4.350 0.023 0.000 0.285 102 T C 0.118 174.682 174.700 -0.226 0.000 0.981 102 T CA -0.415 61.625 62.100 -0.100 0.000 0.965 102 T CB 1.573 70.385 68.868 -0.093 0.000 0.927 102 T HN 0.230 nan 8.240 nan 0.000 0.448 103 V N 4.549 124.374 119.914 -0.147 0.000 2.364 103 V HA 0.234 4.368 4.120 0.023 0.000 0.272 103 V C 0.705 176.759 176.094 -0.066 0.000 1.036 103 V CA -0.750 61.444 62.300 -0.177 0.000 0.880 103 V CB 0.762 32.525 31.823 -0.100 0.000 0.991 103 V HN 0.828 nan 8.190 nan 0.000 0.460 104 E N 2.818 122.963 120.200 -0.092 0.000 2.390 104 E HA 0.595 4.959 4.350 0.023 0.000 0.261 104 E C 0.551 177.178 176.600 0.045 0.000 1.076 104 E CA 0.544 56.935 56.400 -0.016 0.000 0.905 104 E CB 1.441 31.137 29.700 -0.007 0.000 0.984 104 E HN 0.984 nan 8.360 nan 0.000 0.427 105 G N 0.000 108.828 108.800 0.046 0.000 5.446 105 G HA2 0.000 3.974 3.960 0.023 0.000 0.244 105 G HA3 0.000 3.974 3.960 0.023 0.000 0.244 105 G CA 0.000 45.131 45.100 0.051 0.000 0.502 105 G HN 0.000 nan 8.290 nan 0.000 0.925