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 3cdc_1_A DATA FIRST_RESID -1 DATA SEQUENCE STDIQMTQSP SSLSASVGDR VTITcQASQD ISNYLIWYQQ KPGKAPKLLI DATA SEQUENCE YDASNLETGV PSRFSGSGSG TDFTFTISSL QPEDIATYHc QQYDNLPYTF DATA SEQUENCE GQGTKLEIK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.609 174.600 0.015 0.000 1.055 -1 S CA 0.000 58.208 58.200 0.013 0.000 1.107 -1 S CB 0.000 63.209 63.200 0.015 0.000 0.593 0 T N 0.115 114.677 114.554 0.014 0.000 3.163 0 T HA 0.285 4.636 4.350 0.002 0.000 0.252 0 T C 0.022 174.735 174.700 0.021 0.000 1.056 0 T CA -0.202 61.908 62.100 0.017 0.000 0.947 0 T CB -0.484 68.392 68.868 0.013 0.000 1.016 0 T HN 0.524 nan 8.240 nan 0.000 0.554 1 D N 1.940 122.354 120.400 0.023 0.000 2.449 1 D HA 0.150 4.791 4.640 0.002 0.000 0.236 1 D C 0.370 176.691 176.300 0.034 0.000 1.149 1 D CA -0.036 53.982 54.000 0.030 0.000 0.878 1 D CB 0.589 41.409 40.800 0.034 0.000 1.198 1 D HN 0.400 nan 8.370 nan 0.000 0.446 2 I N 2.484 123.077 120.570 0.038 0.000 2.471 2 I HA -0.033 4.138 4.170 0.002 0.000 0.286 2 I C 0.658 176.798 176.117 0.038 0.000 1.079 2 I CA -0.281 61.040 61.300 0.035 0.000 1.398 2 I CB 0.376 38.393 38.000 0.029 0.000 1.403 2 I HN -0.047 nan 8.210 nan 0.000 0.530 3 Q N 7.132 126.956 119.800 0.040 0.000 2.278 3 Q HA 0.468 4.809 4.340 0.002 0.000 0.257 3 Q C -0.631 175.396 176.000 0.046 0.000 0.928 3 Q CA -0.472 55.359 55.803 0.046 0.000 0.932 3 Q CB 2.089 30.855 28.738 0.046 0.000 1.221 3 Q HN 0.469 nan 8.270 nan 0.000 0.434 4 M N 2.003 121.631 119.600 0.047 0.000 2.205 4 M HA 0.335 4.816 4.480 0.002 0.000 0.344 4 M C -0.321 176.021 176.300 0.070 0.000 1.085 4 M CA -0.392 54.932 55.300 0.041 0.000 1.001 4 M CB 1.246 33.847 32.600 0.001 0.000 1.626 4 M HN 0.259 nan 8.290 nan 0.000 0.442 5 T N 3.282 117.885 114.554 0.083 0.000 2.821 5 T HA 0.396 4.748 4.350 0.002 0.000 0.307 5 T C -0.167 174.605 174.700 0.120 0.000 1.034 5 T CA -0.479 61.677 62.100 0.095 0.000 0.953 5 T CB 1.107 70.026 68.868 0.085 0.000 0.968 5 T HN 0.581 nan 8.240 nan 0.000 0.462 6 Q N 2.308 122.186 119.800 0.131 0.000 2.274 6 Q HA 0.671 5.013 4.340 0.002 0.000 0.260 6 Q C -0.938 175.157 176.000 0.158 0.000 0.974 6 Q CA -0.539 55.368 55.803 0.174 0.000 0.876 6 Q CB 1.302 30.152 28.738 0.186 0.000 1.297 6 Q HN 0.606 nan 8.270 nan 0.000 0.446 7 S N 3.685 119.490 115.700 0.174 0.000 2.546 7 S HA 0.708 5.179 4.470 0.002 0.000 0.274 7 S C -2.744 171.935 174.600 0.132 0.000 1.121 7 S CA -1.462 56.816 58.200 0.130 0.000 0.887 7 S CB 1.693 64.958 63.200 0.107 0.000 1.094 7 S HN 0.583 nan 8.310 nan 0.000 0.474 8 P HA 0.309 nan 4.420 nan 0.000 0.282 8 P C 0.484 177.836 177.300 0.086 0.000 1.287 8 P CA -0.383 62.766 63.100 0.082 0.000 0.792 8 P CB 0.879 32.617 31.700 0.062 0.000 1.163 9 S N -0.630 115.113 115.700 0.071 0.000 2.371 9 S HA 0.009 4.480 4.470 0.002 0.000 0.224 9 S C 0.798 175.435 174.600 0.061 0.000 1.029 9 S CA 1.228 59.467 58.200 0.065 0.000 0.978 9 S CB -0.531 62.702 63.200 0.055 0.000 0.833 9 S HN 0.747 nan 8.310 nan 0.000 0.466 10 S N 0.071 115.805 115.700 0.058 0.000 2.550 10 S HA 0.694 5.165 4.470 0.002 0.000 0.270 10 S C -1.250 173.382 174.600 0.053 0.000 1.145 10 S CA -0.979 57.255 58.200 0.057 0.000 0.852 10 S CB 1.699 64.928 63.200 0.047 0.000 1.119 10 S HN 0.627 nan 8.310 nan 0.000 0.465 11 L N -1.472 119.785 121.223 0.055 0.000 2.518 11 L HA 0.956 5.297 4.340 0.002 0.000 0.257 11 L C -0.668 176.227 176.870 0.041 0.000 0.980 11 L CA -0.703 54.163 54.840 0.043 0.000 0.837 11 L CB 1.657 43.738 42.059 0.037 0.000 1.410 11 L HN 0.701 nan 8.230 nan 0.000 0.410 12 S N 0.534 116.252 115.700 0.030 0.000 2.478 12 S HA 0.970 5.442 4.470 0.002 0.000 0.312 12 S C -0.500 174.109 174.600 0.016 0.000 1.094 12 S CA 0.369 58.585 58.200 0.026 0.000 1.081 12 S CB 0.915 64.128 63.200 0.022 0.000 1.007 12 S HN 1.332 nan 8.310 nan 0.000 0.475 13 A N 3.408 126.237 122.820 0.015 0.000 2.552 13 A HA 0.886 5.208 4.320 0.002 0.000 0.288 13 A C -0.704 176.880 177.584 0.001 0.000 1.193 13 A CA -0.708 51.330 52.037 0.002 0.000 0.713 13 A CB 1.362 20.357 19.000 -0.009 0.000 1.305 13 A HN 0.675 nan 8.150 nan 0.000 0.424 14 S N -0.675 115.020 115.700 -0.009 0.000 2.621 14 S HA 0.550 5.021 4.470 0.002 0.000 0.302 14 S C -0.153 174.437 174.600 -0.015 0.000 1.093 14 S CA -0.532 57.663 58.200 -0.008 0.000 1.017 14 S CB 1.583 64.776 63.200 -0.011 0.000 1.077 14 S HN 0.757 nan 8.310 nan 0.000 0.517 15 V N 2.235 122.142 119.914 -0.011 0.000 2.644 15 V HA 0.294 4.416 4.120 0.002 0.000 0.305 15 V C 1.519 177.595 176.094 -0.030 0.000 1.053 15 V CA 1.788 64.078 62.300 -0.018 0.000 1.186 15 V CB -0.106 31.711 31.823 -0.009 0.000 0.895 15 V HN 1.311 nan 8.190 nan 0.000 0.490 16 G N 3.567 112.340 108.800 -0.046 0.000 2.213 16 G HA2 -0.187 3.775 3.960 0.002 0.000 0.236 16 G HA3 -0.187 3.775 3.960 0.002 0.000 0.236 16 G C -0.016 174.843 174.900 -0.068 0.000 0.991 16 G CA 0.087 45.153 45.100 -0.056 0.000 0.629 16 G HN 0.667 nan 8.290 nan 0.000 0.517 17 D N 0.232 120.593 120.400 -0.065 0.000 2.339 17 D HA 0.455 5.097 4.640 0.002 0.000 0.245 17 D C 0.857 177.099 176.300 -0.098 0.000 1.115 17 D CA -0.343 53.617 54.000 -0.068 0.000 0.917 17 D CB 0.720 41.489 40.800 -0.052 0.000 1.192 17 D HN 0.394 nan 8.370 nan 0.000 0.428 18 R N 0.887 121.327 120.500 -0.100 0.000 2.438 18 R HA 0.367 4.709 4.340 0.002 0.000 0.287 18 R C -1.165 175.060 176.300 -0.124 0.000 1.077 18 R CA -0.360 55.662 56.100 -0.130 0.000 1.034 18 R CB 0.462 30.693 30.300 -0.114 0.000 0.993 18 R HN 0.131 nan 8.270 nan 0.000 0.459 19 V N 3.786 123.600 119.914 -0.167 0.000 2.487 19 V HA 0.365 4.486 4.120 0.002 0.000 0.298 19 V C -0.585 175.407 176.094 -0.171 0.000 1.028 19 V CA -0.588 61.627 62.300 -0.143 0.000 0.860 19 V CB 2.169 33.904 31.823 -0.146 0.000 0.991 19 V HN 0.870 nan 8.190 nan 0.000 0.427 20 T N 6.205 120.695 114.554 -0.107 0.000 2.840 20 T HA 0.696 5.047 4.350 0.002 0.000 0.287 20 T C -0.538 174.140 174.700 -0.035 0.000 0.991 20 T CA -0.213 61.826 62.100 -0.103 0.000 0.964 20 T CB 1.201 70.023 68.868 -0.077 0.000 0.954 20 T HN 0.374 nan 8.240 nan 0.000 0.438 21 I N 3.078 123.633 120.570 -0.026 0.000 2.509 21 I HA 0.537 4.709 4.170 0.002 0.000 0.293 21 I C 0.413 176.601 176.117 0.120 0.000 1.020 21 I CA -0.823 60.513 61.300 0.059 0.000 1.088 21 I CB 2.379 40.420 38.000 0.069 0.000 1.267 21 I HN 0.676 nan 8.210 nan 0.000 0.430 22 T N 1.274 115.967 114.554 0.232 0.000 2.932 22 T HA 0.678 5.029 4.350 0.002 0.000 0.289 22 T C -0.763 174.210 174.700 0.456 0.000 1.039 22 T CA -0.664 61.633 62.100 0.328 0.000 1.024 22 T CB 1.750 70.738 68.868 0.200 0.000 1.090 22 T HN 0.571 nan 8.240 nan 0.000 0.496 23 c N 1.371 120.272 118.600 0.503 0.000 2.626 23 c HA 0.728 5.299 4.570 0.002 0.000 0.310 23 c C -0.550 173.732 174.090 0.320 0.000 1.191 23 c CA -0.606 55.923 56.329 0.335 0.000 1.517 23 c CB 1.778 44.365 42.510 0.128 0.000 2.102 23 c HN 1.065 nan 8.230 nan 0.000 0.479 24 Q N 1.782 121.711 119.800 0.215 0.000 2.340 24 Q HA 0.722 5.063 4.340 0.002 0.000 0.268 24 Q C -0.782 175.314 176.000 0.160 0.000 1.031 24 Q CA -0.257 55.661 55.803 0.192 0.000 0.804 24 Q CB 1.774 30.584 28.738 0.120 0.000 1.286 24 Q HN 0.912 nan 8.270 nan 0.000 0.448 25 A N 1.763 124.697 122.820 0.190 0.000 2.303 25 A HA 0.386 4.707 4.320 0.002 0.000 0.317 25 A C 0.726 178.364 177.584 0.090 0.000 1.149 25 A CA -0.091 52.020 52.037 0.122 0.000 0.822 25 A CB 0.953 20.043 19.000 0.150 0.000 1.131 25 A HN 0.945 nan 8.150 nan 0.000 0.493 26 S N 0.465 116.203 115.700 0.064 0.000 2.522 26 S HA 0.046 4.517 4.470 0.002 0.000 0.227 26 S C 0.568 175.196 174.600 0.046 0.000 0.986 26 S CA 0.821 59.052 58.200 0.051 0.000 0.929 26 S CB -0.456 62.769 63.200 0.043 0.000 0.769 26 S HN 0.926 nan 8.310 nan 0.000 0.529 27 Q N -0.396 119.435 119.800 0.052 0.000 2.565 27 Q HA 0.405 4.747 4.340 0.002 0.000 0.294 27 Q C -1.877 174.159 176.000 0.060 0.000 1.005 27 Q CA -1.030 54.801 55.803 0.046 0.000 0.771 27 Q CB 0.597 29.358 28.738 0.038 0.000 1.486 27 Q HN 0.018 nan 8.270 nan 0.000 0.422 28 D N 1.833 122.263 120.400 0.050 0.000 2.382 28 D HA 0.096 4.738 4.640 0.002 0.000 0.259 28 D C 0.461 176.804 176.300 0.072 0.000 1.224 28 D CA 0.056 54.090 54.000 0.056 0.000 0.894 28 D CB 0.581 41.399 40.800 0.029 0.000 1.127 28 D HN 0.611 nan 8.370 nan 0.000 0.487 29 I N 1.158 121.794 120.570 0.109 0.000 3.889 29 I HA 0.163 4.335 4.170 0.002 0.000 0.332 29 I C 1.009 177.160 176.117 0.056 0.000 1.493 29 I CA -0.712 60.644 61.300 0.094 0.000 1.158 29 I CB 0.122 38.144 38.000 0.037 0.000 1.117 29 I HN 0.317 nan 8.210 nan 0.000 0.411 30 S N 2.971 118.683 115.700 0.020 0.000 4.059 30 S HA -0.321 4.151 4.470 0.002 0.000 0.624 30 S C 0.917 175.457 174.600 -0.099 0.000 2.019 30 S CA 1.994 60.123 58.200 -0.118 0.000 4.197 30 S CB -1.117 61.886 63.200 -0.328 0.000 0.215 30 S HN 0.757 nan 8.310 nan 0.000 0.609 31 N N 0.696 119.157 118.700 -0.399 0.000 2.214 31 N HA 0.225 4.966 4.740 0.002 0.000 0.214 31 N C -0.729 174.567 175.510 -0.356 0.000 1.132 31 N CA 0.214 53.124 53.050 -0.232 0.000 0.856 31 N CB 0.050 38.403 38.487 -0.222 0.000 1.020 31 N HN 0.482 nan 8.380 nan 0.000 0.509 32 Y N 1.127 121.216 120.300 -0.351 0.000 2.724 32 Y HA 0.304 4.855 4.550 0.002 0.000 0.354 32 Y C 0.090 175.511 175.900 -0.798 0.000 1.270 32 Y CA -0.573 56.973 58.100 -0.924 0.000 1.902 32 Y CB -0.380 37.431 38.460 -1.081 0.000 1.981 32 Y HN -0.035 nan 8.280 nan 0.000 0.428 33 L N 1.664 122.688 121.223 -0.332 0.000 2.386 33 L HA 0.674 5.016 4.340 0.002 0.000 0.271 33 L C -0.982 175.795 176.870 -0.155 0.000 0.993 33 L CA -0.747 53.832 54.840 -0.435 0.000 0.819 33 L CB 1.509 42.934 42.059 -1.056 0.000 1.294 33 L HN 0.184 nan 8.230 nan 0.000 0.414 34 I N 3.066 123.456 120.570 -0.299 0.000 2.562 34 I HA 0.368 4.539 4.170 0.002 0.000 0.301 34 I C -1.309 174.432 176.117 -0.626 0.000 1.003 34 I CA -0.327 60.741 61.300 -0.387 0.000 1.127 34 I CB 1.721 39.373 38.000 -0.579 0.000 1.304 34 I HN 0.588 nan 8.210 nan 0.000 0.446 35 W N 4.810 125.931 121.300 -0.299 0.000 2.475 35 W HA 0.504 5.165 4.660 0.002 0.000 0.317 35 W C -0.897 175.407 176.519 -0.358 0.000 1.046 35 W CA -0.348 56.827 57.345 -0.283 0.000 1.215 35 W CB 0.990 30.282 29.460 -0.279 0.000 1.335 35 W HN 0.215 nan 8.180 nan 0.000 0.471 36 Y N 1.330 121.731 120.300 0.168 0.000 2.457 36 Y HA 0.372 4.923 4.550 0.002 0.000 0.333 36 Y C 0.177 176.097 175.900 0.033 0.000 1.119 36 Y CA -1.213 56.950 58.100 0.105 0.000 1.143 36 Y CB 1.741 40.282 38.460 0.135 0.000 1.230 36 Y HN 0.290 nan 8.280 nan 0.000 0.469 37 Q N 2.503 122.365 119.800 0.102 0.000 2.316 37 Q HA 0.359 4.700 4.340 0.002 0.000 0.264 37 Q C -1.518 174.405 176.000 -0.129 0.000 0.987 37 Q CA -0.849 54.808 55.803 -0.243 0.000 0.852 37 Q CB 1.613 30.232 28.738 -0.199 0.000 1.287 37 Q HN 0.784 nan 8.270 nan 0.000 0.448 38 Q N 3.648 123.329 119.800 -0.198 0.000 2.310 38 Q HA 0.380 4.722 4.340 0.002 0.000 0.270 38 Q C -1.497 174.445 176.000 -0.097 0.000 1.025 38 Q CA -0.580 55.175 55.803 -0.081 0.000 0.772 38 Q CB 1.466 30.210 28.738 0.011 0.000 1.253 38 Q HN 0.506 nan 8.270 nan 0.000 0.450 39 K N 3.765 124.129 120.400 -0.060 0.000 2.118 39 K HA 0.467 4.788 4.320 0.002 0.000 0.254 39 K C -2.503 174.083 176.600 -0.025 0.000 0.961 39 K CA -2.103 54.162 56.287 -0.036 0.000 0.876 39 K CB 1.029 33.518 32.500 -0.018 0.000 1.077 39 K HN 0.426 nan 8.250 nan 0.000 0.440 40 P HA -0.101 nan 4.420 nan 0.000 0.253 40 P C 0.275 177.565 177.300 -0.017 0.000 1.159 40 P CA 1.221 64.313 63.100 -0.014 0.000 0.779 40 P CB -0.029 31.667 31.700 -0.005 0.000 0.745 41 G N 1.453 110.237 108.800 -0.025 0.000 2.143 41 G HA2 -0.138 3.823 3.960 0.002 0.000 0.175 41 G HA3 -0.138 3.823 3.960 0.002 0.000 0.175 41 G C -0.117 174.767 174.900 -0.027 0.000 1.004 41 G CA -0.556 44.528 45.100 -0.026 0.000 0.671 41 G HN 0.424 nan 8.290 nan 0.000 0.512 42 K N 0.089 120.470 120.400 -0.031 0.000 2.340 42 K HA 0.844 5.165 4.320 0.002 0.000 0.244 42 K C 0.416 176.991 176.600 -0.043 0.000 0.973 42 K CA -0.232 56.037 56.287 -0.029 0.000 0.828 42 K CB 1.699 34.187 32.500 -0.021 0.000 1.226 42 K HN 0.778 nan 8.250 nan 0.000 0.437 43 A N 2.921 125.718 122.820 -0.039 0.000 2.524 43 A HA 0.300 4.622 4.320 0.002 0.000 0.250 43 A C -2.018 175.536 177.584 -0.049 0.000 1.078 43 A CA -0.686 51.321 52.037 -0.051 0.000 0.761 43 A CB -0.845 18.134 19.000 -0.035 0.000 1.012 43 A HN 0.322 nan 8.150 nan 0.000 0.500 44 P HA 0.136 nan 4.420 nan 0.000 0.266 44 P C -0.442 176.877 177.300 0.031 0.000 1.195 44 P CA 0.195 63.253 63.100 -0.070 0.000 0.768 44 P CB 0.417 31.964 31.700 -0.254 0.000 0.838 45 K N 3.254 123.741 120.400 0.146 0.000 2.413 45 K HA 0.365 4.686 4.320 0.002 0.000 0.257 45 K C -0.802 175.959 176.600 0.268 0.000 0.946 45 K CA -0.903 55.481 56.287 0.161 0.000 0.823 45 K CB 0.907 33.446 32.500 0.064 0.000 1.109 45 K HN 0.387 nan 8.250 nan 0.000 0.427 46 L N 5.591 126.963 121.223 0.249 0.000 2.477 46 L HA 0.026 4.367 4.340 0.002 0.000 0.272 46 L C -0.083 176.792 176.870 0.008 0.000 1.157 46 L CA -0.234 54.622 54.840 0.026 0.000 0.889 46 L CB 0.440 42.479 42.059 -0.034 0.000 1.158 46 L HN 0.807 nan 8.230 nan 0.000 0.473 47 L N 6.404 127.622 121.223 -0.009 0.000 2.347 47 L HA 0.327 4.668 4.340 0.002 0.000 0.196 47 L C 0.366 177.309 176.870 0.121 0.000 1.072 47 L CA 0.893 55.751 54.840 0.030 0.000 0.817 47 L CB -0.232 41.833 42.059 0.010 0.000 1.029 47 L HN 0.456 nan 8.230 nan 0.000 0.478 48 I N -0.631 120.039 120.570 0.166 0.000 2.545 48 I HA 0.333 4.504 4.170 0.002 0.000 0.292 48 I C -1.074 175.154 176.117 0.185 0.000 1.040 48 I CA -0.960 60.467 61.300 0.211 0.000 1.068 48 I CB 2.076 40.301 38.000 0.375 0.000 1.251 48 I HN 0.051 nan 8.210 nan 0.000 0.424 49 Y N 1.624 121.957 120.300 0.054 0.000 2.634 49 Y HA 0.565 5.117 4.550 0.002 0.000 0.340 49 Y C 0.079 176.059 175.900 0.133 0.000 1.058 49 Y CA -1.770 56.353 58.100 0.037 0.000 1.081 49 Y CB 0.658 39.089 38.460 -0.048 0.000 1.295 49 Y HN 0.632 nan 8.280 nan 0.000 0.487 50 D N 0.827 121.409 120.400 0.304 0.000 2.751 50 D HA -0.235 4.406 4.640 0.002 0.000 0.233 50 D C 1.051 177.364 176.300 0.021 0.000 1.149 50 D CA 2.123 56.209 54.000 0.143 0.000 0.682 50 D CB -1.116 39.731 40.800 0.078 0.000 1.068 50 D HN 1.665 nan 8.370 nan 0.000 0.429 51 A N -1.491 121.374 122.820 0.075 0.000 3.925 51 A HA -0.363 3.959 4.320 0.002 0.000 0.247 51 A C 1.710 179.415 177.584 0.202 0.000 0.630 51 A CA 2.980 55.126 52.037 0.181 0.000 1.174 51 A CB -2.018 17.155 19.000 0.289 0.000 1.222 51 A HN 1.464 nan 8.150 nan 0.000 0.676 52 S N -1.598 114.128 115.700 0.043 0.000 2.911 52 S HA 0.323 4.795 4.470 0.002 0.000 0.261 52 S C -0.207 174.338 174.600 -0.091 0.000 1.021 52 S CA 0.310 58.522 58.200 0.020 0.000 1.222 52 S CB -0.505 62.703 63.200 0.013 0.000 1.171 52 S HN 0.681 nan 8.310 nan 0.000 0.669 53 N N 1.358 119.888 118.700 -0.282 0.000 2.456 53 N HA 0.557 5.299 4.740 0.002 0.000 0.288 53 N C -1.558 173.759 175.510 -0.323 0.000 1.059 53 N CA -0.646 52.125 53.050 -0.465 0.000 0.946 53 N CB 1.016 38.836 38.487 -1.111 0.000 1.150 53 N HN 0.074 nan 8.380 nan 0.000 0.479 54 L N 2.024 123.198 121.223 -0.081 0.000 2.334 54 L HA 0.264 4.605 4.340 0.002 0.000 0.277 54 L C 0.815 177.803 176.870 0.196 0.000 1.075 54 L CA -0.125 54.758 54.840 0.071 0.000 0.804 54 L CB 0.877 42.984 42.059 0.081 0.000 1.174 54 L HN 0.445 nan 8.230 nan 0.000 0.438 55 E N 0.462 120.793 120.200 0.217 0.000 2.322 55 E HA 0.244 4.596 4.350 0.002 0.000 0.257 55 E C -0.549 176.120 176.600 0.114 0.000 1.155 55 E CA -0.360 56.154 56.400 0.190 0.000 0.936 55 E CB 0.813 30.591 29.700 0.131 0.000 1.130 55 E HN 0.508 nan 8.360 nan 0.000 0.465 56 T N 0.434 115.038 114.554 0.084 0.000 2.902 56 T HA 0.269 4.620 4.350 0.002 0.000 0.301 56 T C 1.058 175.794 174.700 0.059 0.000 1.012 56 T CA 0.855 62.994 62.100 0.064 0.000 1.151 56 T CB 0.251 69.146 68.868 0.045 0.000 0.946 56 T HN 0.677 nan 8.240 nan 0.000 0.542 57 G N 2.193 111.030 108.800 0.062 0.000 2.184 57 G HA2 -0.265 3.696 3.960 0.002 0.000 0.264 57 G HA3 -0.265 3.696 3.960 0.002 0.000 0.264 57 G C 0.290 175.239 174.900 0.081 0.000 0.975 57 G CA -0.006 45.132 45.100 0.064 0.000 0.642 57 G HN 0.788 nan 8.290 nan 0.000 0.536 58 V N 2.877 122.841 119.914 0.084 0.000 2.479 58 V HA 0.337 4.458 4.120 0.002 0.000 0.281 58 V C -0.970 175.235 176.094 0.184 0.000 1.031 58 V CA -0.851 61.510 62.300 0.103 0.000 1.038 58 V CB 0.933 32.795 31.823 0.065 0.000 0.981 58 V HN 0.193 nan 8.190 nan 0.000 0.478 59 P HA 0.104 nan 4.420 nan 0.000 0.270 59 P C 0.858 178.288 177.300 0.218 0.000 1.223 59 P CA -0.160 63.085 63.100 0.242 0.000 0.785 59 P CB 0.512 32.366 31.700 0.258 0.000 0.923 60 S N 1.804 117.558 115.700 0.089 0.000 2.507 60 S HA -0.166 4.306 4.470 0.002 0.000 0.235 60 S C 1.426 176.006 174.600 -0.034 0.000 0.988 60 S CA 0.426 58.648 58.200 0.037 0.000 0.944 60 S CB -0.735 62.469 63.200 0.006 0.000 0.762 60 S HN 0.544 nan 8.310 nan 0.000 0.526 61 R N -0.210 120.224 120.500 -0.111 0.000 2.285 61 R HA 0.156 4.497 4.340 0.002 0.000 0.213 61 R C -0.477 175.561 176.300 -0.437 0.000 1.068 61 R CA 0.314 56.235 56.100 -0.299 0.000 1.004 61 R CB -0.550 29.500 30.300 -0.417 0.000 0.873 61 R HN 0.402 nan 8.270 nan 0.000 0.467 62 F N 1.745 121.605 119.950 -0.150 0.000 2.404 62 F HA 0.358 4.886 4.527 0.002 0.000 0.339 62 F C 0.468 176.120 175.800 -0.247 0.000 1.105 62 F CA -0.410 57.431 58.000 -0.265 0.000 1.087 62 F CB 1.764 40.708 39.000 -0.093 0.000 1.143 62 F HN 0.066 nan 8.300 nan 0.000 0.491 63 S N 0.949 116.518 115.700 -0.219 0.000 2.579 63 S HA 0.923 5.394 4.470 0.002 0.000 0.272 63 S C -0.792 173.704 174.600 -0.173 0.000 1.141 63 S CA -0.845 57.275 58.200 -0.134 0.000 0.843 63 S CB 1.721 64.841 63.200 -0.133 0.000 1.122 63 S HN 0.963 nan 8.310 nan 0.000 0.468 64 G N 0.235 109.028 108.800 -0.012 0.000 2.563 64 G HA2 0.760 4.721 3.960 0.002 0.000 0.302 64 G HA3 0.760 4.721 3.960 0.002 0.000 0.302 64 G C -0.759 174.210 174.900 0.116 0.000 1.301 64 G CA -0.417 44.736 45.100 0.088 0.000 0.965 64 G HN 1.584 nan 8.290 nan 0.000 0.480 65 S N -0.830 114.975 115.700 0.175 0.000 2.671 65 S HA 0.964 5.436 4.470 0.002 0.000 0.277 65 S C -0.032 174.687 174.600 0.199 0.000 1.165 65 S CA -0.023 58.258 58.200 0.135 0.000 0.822 65 S CB 1.704 64.927 63.200 0.040 0.000 1.150 65 S HN 2.670 nan 8.310 nan 0.000 0.479 66 G N -0.118 108.717 108.800 0.059 0.000 2.515 66 G HA2 0.452 4.413 3.960 0.002 0.000 0.686 66 G HA3 0.452 4.413 3.960 0.002 0.000 0.686 66 G C -0.623 174.145 174.900 -0.219 0.000 1.274 66 G CA -0.066 44.938 45.100 -0.160 0.000 0.874 66 G HN 2.405 nan 8.290 nan 0.000 0.631 67 S N -0.544 114.841 115.700 -0.524 0.000 2.560 67 S HA 0.917 5.388 4.470 0.002 0.000 0.283 67 S C 0.796 175.195 174.600 -0.335 0.000 1.141 67 S CA 0.795 58.833 58.200 -0.270 0.000 0.902 67 S CB 1.382 64.514 63.200 -0.113 0.000 1.104 67 S HN 3.173 nan 8.310 nan 0.000 0.454 68 G N 2.459 111.190 108.800 -0.114 0.000 3.692 68 G HA2 -0.250 3.712 3.960 0.002 0.000 0.265 68 G HA3 -0.250 3.712 3.960 0.002 0.000 0.265 68 G C 0.808 175.713 174.900 0.008 0.000 1.733 68 G CA 0.939 46.006 45.100 -0.055 0.000 1.144 68 G HN 2.216 nan 8.290 nan 0.000 0.602 69 T N -2.194 112.280 114.554 -0.133 0.000 2.975 69 T HA 0.411 4.762 4.350 0.002 0.000 0.261 69 T C 0.022 174.675 174.700 -0.077 0.000 0.984 69 T CA 1.027 63.133 62.100 0.010 0.000 0.911 69 T CB 0.813 69.689 68.868 0.014 0.000 1.127 69 T HN 0.496 nan 8.240 nan 0.000 0.514 70 D N 0.784 120.912 120.400 -0.453 0.000 2.492 70 D HA 0.537 5.178 4.640 0.002 0.000 0.248 70 D C -1.509 174.439 176.300 -0.588 0.000 1.101 70 D CA -0.288 53.534 54.000 -0.296 0.000 0.840 70 D CB 1.822 42.528 40.800 -0.157 0.000 1.209 70 D HN 0.206 nan 8.370 nan 0.000 0.524 71 F N 0.159 120.198 119.950 0.150 0.000 2.588 71 F HA 0.439 4.967 4.527 0.002 0.000 0.314 71 F C 0.412 176.412 175.800 0.334 0.000 1.069 71 F CA -0.564 57.586 58.000 0.249 0.000 0.931 71 F CB 2.437 41.621 39.000 0.307 0.000 1.260 71 F HN -0.058 nan 8.300 nan 0.000 0.465 72 T N 1.914 116.743 114.554 0.458 0.000 2.916 72 T HA 0.452 4.804 4.350 0.002 0.000 0.298 72 T C -1.817 172.898 174.700 0.025 0.000 1.031 72 T CA -0.525 61.707 62.100 0.220 0.000 0.993 72 T CB 1.518 70.430 68.868 0.073 0.000 1.045 72 T HN 0.404 nan 8.240 nan 0.000 0.454 73 F N 2.375 121.987 119.950 -0.563 0.000 2.482 73 F HA 0.682 5.210 4.527 0.002 0.000 0.331 73 F C -0.512 174.988 175.800 -0.501 0.000 1.115 73 F CA -0.224 57.226 58.000 -0.917 0.000 0.955 73 F CB 1.568 39.356 39.000 -2.019 0.000 1.136 73 F HN 0.472 nan 8.300 nan 0.000 0.452 74 T N 7.263 121.243 114.554 -0.957 0.000 2.886 74 T HA 0.560 4.912 4.350 0.002 0.000 0.292 74 T C -0.600 173.597 174.700 -0.838 0.000 1.012 74 T CA -0.500 61.189 62.100 -0.684 0.000 0.982 74 T CB 1.492 70.126 68.868 -0.390 0.000 1.018 74 T HN 0.425 nan 8.240 nan 0.000 0.451 75 I N 2.675 122.857 120.570 -0.648 0.000 2.355 75 I HA 0.215 4.387 4.170 0.002 0.000 0.288 75 I C 1.533 177.395 176.117 -0.425 0.000 0.999 75 I CA -0.600 60.319 61.300 -0.636 0.000 1.163 75 I CB 1.840 39.494 38.000 -0.576 0.000 1.316 75 I HN 0.799 nan 8.210 nan 0.000 0.454 76 S N 2.840 118.310 115.700 -0.384 0.000 2.428 76 S HA -0.048 4.423 4.470 0.002 0.000 0.230 76 S C 0.898 175.372 174.600 -0.210 0.000 1.014 76 S CA 0.319 58.365 58.200 -0.256 0.000 0.957 76 S CB 0.098 63.170 63.200 -0.213 0.000 0.784 76 S HN 0.598 nan 8.310 nan 0.000 0.499 77 S N 0.636 116.194 115.700 -0.236 0.000 2.511 77 S HA 0.443 4.915 4.470 0.002 0.000 0.233 77 S C -0.901 173.591 174.600 -0.181 0.000 1.104 77 S CA -0.823 57.275 58.200 -0.171 0.000 1.129 77 S CB 0.340 63.459 63.200 -0.135 0.000 1.159 77 S HN 0.404 nan 8.310 nan 0.000 0.451 78 L N 4.760 125.892 121.223 -0.152 0.000 2.540 78 L HA 0.289 4.631 4.340 0.002 0.000 0.276 78 L C 0.162 176.988 176.870 -0.073 0.000 1.212 78 L CA 1.387 56.155 54.840 -0.120 0.000 0.893 78 L CB 0.393 42.410 42.059 -0.071 0.000 1.138 78 L HN 0.699 nan 8.230 nan 0.000 0.491 79 Q N 5.897 125.669 119.800 -0.047 0.000 2.297 79 Q HA 0.362 4.704 4.340 0.002 0.000 0.268 79 Q C -1.800 174.225 176.000 0.042 0.000 1.045 79 Q CA -1.748 54.054 55.803 -0.002 0.000 0.861 79 Q CB 1.351 30.090 28.738 0.002 0.000 1.344 79 Q HN 0.420 nan 8.270 nan 0.000 0.452 80 P HA -0.249 nan 4.420 nan 0.000 0.216 80 P C 0.783 178.132 177.300 0.081 0.000 1.150 80 P CA 1.393 64.526 63.100 0.055 0.000 0.843 80 P CB 0.178 31.903 31.700 0.041 0.000 0.787 81 E N -0.745 119.512 120.200 0.094 0.000 2.478 81 E HA -0.140 4.211 4.350 0.002 0.000 0.198 81 E C 0.455 177.161 176.600 0.178 0.000 1.046 81 E CA 0.897 57.367 56.400 0.116 0.000 0.870 81 E CB -0.784 28.985 29.700 0.114 0.000 0.818 81 E HN 0.275 nan 8.360 nan 0.000 0.527 82 D N 0.828 121.355 120.400 0.211 0.000 2.349 82 D HA 0.060 4.702 4.640 0.002 0.000 0.215 82 D C 0.447 176.960 176.300 0.354 0.000 1.016 82 D CA 0.003 54.216 54.000 0.355 0.000 0.870 82 D CB 0.195 41.176 40.800 0.300 0.000 0.917 82 D HN 0.150 nan 8.370 nan 0.000 0.524 83 I N 1.705 122.403 120.570 0.213 0.000 2.662 83 I HA 0.274 4.446 4.170 0.002 0.000 0.285 83 I C 0.778 176.979 176.117 0.139 0.000 1.161 83 I CA -0.159 61.247 61.300 0.176 0.000 1.415 83 I CB -0.760 37.305 38.000 0.108 0.000 1.385 83 I HN -0.100 nan 8.210 nan 0.000 0.552 84 A N 5.104 128.005 122.820 0.135 0.000 2.452 84 A HA 0.608 4.930 4.320 0.002 0.000 0.294 84 A C -0.589 176.964 177.584 -0.051 0.000 1.010 84 A CA -0.666 51.349 52.037 -0.035 0.000 0.613 84 A CB 0.621 19.470 19.000 -0.253 0.000 1.363 84 A HN 0.453 nan 8.150 nan 0.000 0.463 85 T N 1.027 115.482 114.554 -0.165 0.000 2.829 85 T HA 0.630 4.982 4.350 0.002 0.000 0.282 85 T C -1.238 173.239 174.700 -0.370 0.000 0.990 85 T CA 0.348 62.361 62.100 -0.145 0.000 1.028 85 T CB 0.290 69.099 68.868 -0.098 0.000 0.951 85 T HN 0.354 nan 8.240 nan 0.000 0.460 86 Y N 2.007 122.246 120.300 -0.101 0.000 2.377 86 Y HA 0.432 4.983 4.550 0.002 0.000 0.339 86 Y C 0.846 176.663 175.900 -0.138 0.000 1.011 86 Y CA -0.872 57.196 58.100 -0.054 0.000 1.093 86 Y CB 1.276 39.683 38.460 -0.089 0.000 1.201 86 Y HN 0.583 nan 8.280 nan 0.000 0.455 87 H N 1.456 120.711 119.070 0.309 0.000 2.637 87 H HA 0.420 4.978 4.556 0.002 0.000 0.363 87 H C -0.686 174.747 175.328 0.175 0.000 1.131 87 H CA -1.033 55.197 56.048 0.303 0.000 1.183 87 H CB 1.621 31.613 29.762 0.383 0.000 1.637 87 H HN 0.865 nan 8.280 nan 0.000 0.531 88 c N 1.880 120.461 118.600 -0.032 0.000 2.398 88 c HA 0.644 5.216 4.570 0.002 0.000 0.364 88 c C 0.175 174.037 174.090 -0.380 0.000 1.219 88 c CA -0.721 55.220 56.329 -0.646 0.000 2.312 88 c CB 0.857 42.650 42.510 -1.195 0.000 2.428 88 c HN 0.822 nan 8.230 nan 0.000 0.564 89 Q N 1.397 120.857 119.800 -0.567 0.000 2.271 89 Q HA 0.441 4.783 4.340 0.002 0.000 0.268 89 Q C -1.183 174.523 176.000 -0.489 0.000 1.021 89 Q CA -0.155 55.237 55.803 -0.686 0.000 0.802 89 Q CB 1.850 30.058 28.738 -0.884 0.000 1.282 89 Q HN 0.925 nan 8.270 nan 0.000 0.431 90 Q N 2.130 121.693 119.800 -0.395 0.000 2.259 90 Q HA 0.256 4.598 4.340 0.002 0.000 0.249 90 Q C -0.899 174.935 176.000 -0.277 0.000 0.914 90 Q CA -0.077 55.547 55.803 -0.298 0.000 0.904 90 Q CB 0.465 29.077 28.738 -0.209 0.000 1.213 90 Q HN 0.696 nan 8.270 nan 0.000 0.428 91 Y N -0.728 119.296 120.300 -0.460 0.000 2.715 91 Y HA 0.426 4.978 4.550 0.002 0.000 0.255 91 Y C 0.163 175.847 175.900 -0.360 0.000 1.139 91 Y CA -1.086 56.562 58.100 -0.753 0.000 1.151 91 Y CB -0.067 37.818 38.460 -0.959 0.000 1.201 91 Y HN 0.770 nan 8.280 nan 0.000 0.556 92 D N 1.207 121.433 120.400 -0.289 0.000 2.117 92 D HA -0.081 4.561 4.640 0.002 0.000 0.198 92 D C 0.066 176.328 176.300 -0.064 0.000 0.982 92 D CA 1.412 55.281 54.000 -0.218 0.000 0.828 92 D CB 0.282 41.079 40.800 -0.005 0.000 0.967 92 D HN 0.369 nan 8.370 nan 0.000 0.464 93 N N -0.464 118.286 118.700 0.084 0.000 2.371 93 N HA 0.186 4.928 4.740 0.002 0.000 0.280 93 N C -1.297 174.313 175.510 0.167 0.000 1.084 93 N CA -0.527 52.589 53.050 0.111 0.000 0.892 93 N CB 1.826 40.340 38.487 0.045 0.000 1.653 93 N HN -0.014 nan 8.380 nan 0.000 0.480 94 L N 2.892 124.130 121.223 0.025 0.000 2.461 94 L HA 0.249 4.591 4.340 0.002 0.000 0.272 94 L C -1.670 175.175 176.870 -0.042 0.000 1.197 94 L CA -1.111 53.647 54.840 -0.137 0.000 0.836 94 L CB 0.201 42.107 42.059 -0.255 0.000 1.105 94 L HN 0.286 nan 8.230 nan 0.000 0.477 95 P HA 0.026 nan 4.420 nan 0.000 0.276 95 P C -1.144 176.213 177.300 0.094 0.000 1.230 95 P CA -0.300 62.770 63.100 -0.049 0.000 0.776 95 P CB 0.407 32.104 31.700 -0.005 0.000 0.888 96 Y N 1.298 121.607 120.300 0.014 0.000 2.511 96 Y HA 0.232 4.783 4.550 0.002 0.000 0.332 96 Y C 1.554 177.465 175.900 0.019 0.000 1.177 96 Y CA -0.097 57.996 58.100 -0.012 0.000 1.422 96 Y CB -0.273 38.178 38.460 -0.015 0.000 1.271 96 Y HN 0.343 nan 8.280 nan 0.000 0.550 97 T N 0.465 115.083 114.554 0.107 0.000 2.907 97 T HA 0.783 5.134 4.350 0.002 0.000 0.292 97 T C -0.960 173.706 174.700 -0.056 0.000 1.043 97 T CA -0.897 61.275 62.100 0.120 0.000 1.003 97 T CB 1.466 70.388 68.868 0.091 0.000 1.084 97 T HN 0.235 nan 8.240 nan 0.000 0.483 98 F N 0.134 120.090 119.950 0.010 0.000 2.538 98 F HA 0.681 5.210 4.527 0.003 0.000 0.325 98 F C 1.269 177.088 175.800 0.032 0.000 1.066 98 F CA -0.767 57.235 58.000 0.004 0.000 0.946 98 F CB 1.816 40.798 39.000 -0.030 0.000 1.199 98 F HN 0.998 nan 8.300 nan 0.000 0.473 99 G N 0.310 109.244 108.800 0.224 0.000 2.667 99 G HA2 0.093 4.054 3.960 0.002 0.000 0.250 99 G HA3 0.093 4.054 3.960 0.002 0.000 0.250 99 G C 0.324 175.405 174.900 0.302 0.000 1.212 99 G CA -0.341 44.881 45.100 0.204 0.000 0.874 99 G HN 0.786 nan 8.290 nan 0.000 0.561 100 Q N -0.498 119.430 119.800 0.213 0.000 2.436 100 Q HA 0.278 4.619 4.340 0.002 0.000 0.209 100 Q C 1.064 177.197 176.000 0.221 0.000 0.965 100 Q CA 0.891 56.816 55.803 0.203 0.000 0.910 100 Q CB -0.192 28.622 28.738 0.127 0.000 0.980 100 Q HN 1.256 nan 8.270 nan 0.000 0.491 101 G N -0.662 108.222 108.800 0.138 0.000 2.697 101 G HA2 -0.135 3.826 3.960 0.002 0.000 0.686 101 G HA3 -0.135 3.826 3.960 0.002 0.000 0.686 101 G C -0.811 174.061 174.900 -0.047 0.000 1.179 101 G CA -0.443 44.524 45.100 -0.222 0.000 0.765 101 G HN 0.057 nan 8.290 nan 0.000 0.649 102 T N 1.704 116.238 114.554 -0.034 0.000 2.847 102 T HA 0.509 4.860 4.350 0.002 0.000 0.291 102 T C 0.183 174.940 174.700 0.095 0.000 0.998 102 T CA -0.582 61.564 62.100 0.078 0.000 0.967 102 T CB 1.545 70.504 68.868 0.151 0.000 0.954 102 T HN 0.703 nan 8.240 nan 0.000 0.441 103 K N 4.644 125.088 120.400 0.073 0.000 2.276 103 K HA 0.430 4.752 4.320 0.002 0.000 0.285 103 K C -0.525 176.144 176.600 0.116 0.000 1.062 103 K CA -0.559 55.776 56.287 0.081 0.000 0.918 103 K CB 0.394 32.924 32.500 0.051 0.000 1.055 103 K HN 0.530 nan 8.250 nan 0.000 0.477 104 L N 4.135 125.461 121.223 0.171 0.000 2.312 104 L HA 0.347 4.688 4.340 0.002 0.000 0.281 104 L C -0.025 176.914 176.870 0.114 0.000 1.070 104 L CA -0.347 54.590 54.840 0.160 0.000 0.805 104 L CB 1.305 43.513 42.059 0.248 0.000 1.174 104 L HN 0.711 nan 8.230 nan 0.000 0.434 105 E N 2.663 122.912 120.200 0.082 0.000 2.288 105 E HA 0.384 4.735 4.350 0.002 0.000 0.268 105 E C -0.759 175.872 176.600 0.051 0.000 0.885 105 E CA -1.045 55.392 56.400 0.062 0.000 0.767 105 E CB 2.574 32.303 29.700 0.048 0.000 1.220 105 E HN 0.349 nan 8.360 nan 0.000 0.427 106 I N 3.171 123.768 120.570 0.044 0.000 3.085 106 I HA -0.165 4.007 4.170 0.002 0.000 0.302 106 I C 1.166 177.298 176.117 0.025 0.000 1.234 106 I CA 0.887 62.205 61.300 0.030 0.000 1.396 106 I CB -1.452 36.564 38.000 0.027 0.000 1.385 106 I HN 0.686 nan 8.210 nan 0.000 0.533 107 K N 0.000 120.412 120.400 0.019 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.295 56.287 0.013 0.000 0.838 107 K CB 0.000 32.505 32.500 0.008 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543