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 1hvj_1_B DATA FIRST_RESID 1 DATA SEQUENCE PQITLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNIIGRNLL TQIGCTLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.001 0.000 1.155 1 P CA 0.000 63.107 63.100 0.012 0.000 0.800 1 P CB 0.000 31.711 31.700 0.018 0.000 0.726 2 Q N 1.321 121.126 119.800 0.009 0.000 2.347 2 Q HA 0.335 nan 4.340 nan 0.000 0.262 2 Q C -0.714 175.293 176.000 0.011 0.000 0.980 2 Q CA -0.173 55.634 55.803 0.007 0.000 0.867 2 Q CB 0.880 29.627 28.738 0.015 0.000 1.242 2 Q HN 0.129 8.409 8.270 0.017 0.000 0.453 3 I N 5.867 126.437 120.570 -0.000 0.000 2.354 3 I HA 0.164 nan 4.170 nan 0.000 0.292 3 I C -0.230 175.877 176.117 -0.016 0.000 0.989 3 I CA -0.405 60.896 61.300 0.002 0.000 1.188 3 I CB 0.807 38.804 38.000 -0.006 0.000 1.342 3 I HN 0.156 8.361 8.210 -0.009 0.000 0.457 4 T N 3.792 118.344 114.554 -0.004 0.000 2.881 4 T HA 0.285 nan 4.350 nan 0.000 0.278 4 T C 0.007 174.630 174.700 -0.128 0.000 0.982 4 T CA -1.227 60.824 62.100 -0.080 0.000 0.989 4 T CB 1.306 70.159 68.868 -0.025 0.000 1.058 4 T HN 0.128 8.390 8.240 0.036 0.000 0.529 5 L N -0.866 120.165 121.223 -0.319 0.000 2.910 5 L HA 0.380 nan 4.340 nan 0.000 0.252 5 L C 0.597 177.332 176.870 -0.224 0.000 1.195 5 L CA 0.074 54.767 54.840 -0.246 0.000 1.003 5 L CB -0.282 41.627 42.059 -0.248 0.000 1.328 5 L HN 0.451 8.379 8.230 -0.504 0.000 0.540 6 W N -0.433 120.861 121.300 -0.009 0.000 2.342 6 W HA -0.299 nan 4.660 nan 0.000 0.297 6 W C 0.687 177.200 176.519 -0.010 0.000 1.213 6 W CA 1.054 58.394 57.345 -0.010 0.000 1.251 6 W CB -0.002 29.454 29.460 -0.007 0.000 1.136 6 W HN -0.152 7.763 8.180 -0.332 0.066 0.526 7 Q N -1.874 118.063 119.800 0.228 0.000 2.418 7 Q HA 0.252 nan 4.340 nan 0.000 0.276 7 Q C -1.085 174.950 176.000 0.057 0.000 1.081 7 Q CA -1.246 54.630 55.803 0.123 0.000 0.864 7 Q CB 1.832 30.639 28.738 0.114 0.000 1.384 7 Q HN -0.674 7.733 8.270 0.236 0.004 0.467 8 R N 1.167 121.689 120.500 0.037 0.000 2.522 8 R HA 0.053 nan 4.340 nan 0.000 0.284 8 R C -1.477 174.831 176.300 0.012 0.000 1.032 8 R CA -1.265 54.843 56.100 0.015 0.000 1.049 8 R CB -0.705 29.600 30.300 0.010 0.000 0.956 8 R HN 0.274 8.569 8.270 0.042 0.000 0.422 9 P HA 0.038 nan 4.420 nan 0.000 0.241 9 P C -1.793 175.507 177.300 0.001 0.000 1.760 9 P CA -0.283 62.816 63.100 -0.000 0.000 1.081 9 P CB -1.168 30.523 31.700 -0.014 0.000 1.975 10 L N 2.484 123.712 121.223 0.008 0.000 2.281 10 L HA 0.503 nan 4.340 nan 0.000 0.285 10 L C -0.062 176.813 176.870 0.008 0.000 1.074 10 L CA -0.267 54.577 54.840 0.007 0.000 0.817 10 L CB -0.018 42.046 42.059 0.008 0.000 1.168 10 L HN -0.001 8.184 8.230 0.014 0.053 0.434 11 V N 0.078 119.995 119.914 0.006 0.000 3.113 11 V HA 0.593 nan 4.120 nan 0.000 0.316 11 V C -0.791 175.308 176.094 0.009 0.000 1.125 11 V CA -3.037 59.268 62.300 0.009 0.000 1.026 11 V CB 3.471 35.298 31.823 0.008 0.000 1.080 11 V HN 0.650 8.841 8.190 0.003 0.000 0.444 12 T N 3.738 118.299 114.554 0.013 0.000 2.794 12 T HA 0.577 nan 4.350 nan 0.000 0.296 12 T C -0.606 174.102 174.700 0.014 0.000 0.949 12 T CA 1.113 63.220 62.100 0.011 0.000 1.101 12 T CB -0.839 68.037 68.868 0.013 0.000 0.905 12 T HN 0.416 8.665 8.240 0.015 0.000 0.516 13 I N 0.671 121.246 120.570 0.009 0.000 2.648 13 I HA 0.934 nan 4.170 nan 0.000 0.304 13 I C -1.871 174.250 176.117 0.006 0.000 1.009 13 I CA -2.508 58.798 61.300 0.010 0.000 1.114 13 I CB 2.547 40.550 38.000 0.006 0.000 1.293 13 I HN 0.963 9.065 8.210 0.005 0.111 0.449 14 K N 2.599 123.003 120.400 0.007 0.000 2.307 14 K HA 0.709 nan 4.320 nan 0.000 0.263 14 K C -1.788 174.809 176.600 -0.005 0.000 0.973 14 K CA -0.938 55.349 56.287 0.000 0.000 0.846 14 K CB 1.618 34.118 32.500 0.001 0.000 1.100 14 K HN 0.578 8.718 8.250 0.013 0.118 0.438 15 I N 4.920 125.482 120.570 -0.013 0.000 2.439 15 I HA 0.274 nan 4.170 nan 0.000 0.283 15 I C -1.083 175.018 176.117 -0.028 0.000 1.023 15 I CA -1.403 59.884 61.300 -0.022 0.000 1.100 15 I CB 1.953 39.934 38.000 -0.031 0.000 1.238 15 I HN 0.795 8.997 8.210 -0.014 0.000 0.445 16 G N 7.440 116.225 108.800 -0.025 0.000 2.272 16 G HA2 -0.388 nan 3.960 nan 0.000 0.280 16 G HA3 -0.388 nan 3.960 nan 0.000 0.280 16 G C 0.875 175.764 174.900 -0.018 0.000 1.067 16 G CA -0.106 44.979 45.100 -0.025 0.000 0.902 16 G HN 0.749 9.027 8.290 -0.020 0.000 0.500 17 G N -2.582 106.210 108.800 -0.013 0.000 2.435 17 G HA2 -0.396 nan 3.960 nan 0.000 0.245 17 G HA3 -0.396 nan 3.960 nan 0.000 0.245 17 G C -0.456 174.438 174.900 -0.011 0.000 1.073 17 G CA 0.131 45.224 45.100 -0.010 0.000 0.638 17 G HN 0.321 8.604 8.290 -0.012 0.000 0.521 18 Q N 3.021 122.812 119.800 -0.014 0.000 2.271 18 Q HA -0.200 nan 4.340 nan 0.000 0.273 18 Q C -0.720 175.273 176.000 -0.011 0.000 1.051 18 Q CA -0.385 55.410 55.803 -0.014 0.000 0.901 18 Q CB 0.340 29.067 28.738 -0.020 0.000 1.174 18 Q HN -0.341 7.793 8.270 -0.018 0.125 0.385 19 L N 5.416 126.635 121.223 -0.008 0.000 2.397 19 L HA 0.226 nan 4.340 nan 0.000 0.271 19 L C -0.280 176.586 176.870 -0.006 0.000 1.148 19 L CA 0.854 55.691 54.840 -0.005 0.000 0.825 19 L CB 0.266 42.324 42.059 -0.002 0.000 1.117 19 L HN 0.339 8.564 8.230 -0.007 0.000 0.456 20 K N 1.869 122.266 120.400 -0.005 0.000 2.495 20 K HA 0.446 nan 4.320 nan 0.000 0.268 20 K C -2.205 174.394 176.600 -0.002 0.000 1.008 20 K CA -1.941 54.343 56.287 -0.006 0.000 0.882 20 K CB 4.482 36.976 32.500 -0.010 0.000 1.443 20 K HN 0.933 9.070 8.250 -0.003 0.112 0.447 21 E N -1.223 118.976 120.200 -0.003 0.000 2.214 21 E HA 0.768 nan 4.350 nan 0.000 0.274 21 E C -1.737 174.862 176.600 -0.002 0.000 0.977 21 E CA -1.624 54.776 56.400 -0.000 0.000 0.827 21 E CB 2.215 31.916 29.700 0.001 0.000 1.130 21 E HN 0.248 8.605 8.360 -0.004 0.000 0.394 22 A N 0.328 123.147 122.820 -0.001 0.000 2.515 22 A HA 0.593 nan 4.320 nan 0.000 0.298 22 A C -2.628 174.954 177.584 -0.003 0.000 1.059 22 A CA -1.155 50.880 52.037 -0.003 0.000 0.698 22 A CB 3.798 22.797 19.000 -0.002 0.000 1.289 22 A HN 0.907 9.058 8.150 0.001 0.000 0.404 23 L N 1.900 123.120 121.223 -0.005 0.000 2.313 23 L HA 0.528 nan 4.340 nan 0.000 0.282 23 L C -1.467 175.398 176.870 -0.009 0.000 1.092 23 L CA -0.999 53.837 54.840 -0.007 0.000 0.831 23 L CB 1.461 43.514 42.059 -0.009 0.000 1.159 23 L HN 0.838 8.947 8.230 -0.006 0.117 0.442 24 L N 7.422 128.638 121.223 -0.011 0.000 2.369 24 L HA 0.157 nan 4.340 nan 0.000 0.279 24 L C -0.834 176.026 176.870 -0.017 0.000 1.108 24 L CA 0.236 55.067 54.840 -0.015 0.000 0.852 24 L CB -0.338 41.710 42.059 -0.018 0.000 1.169 24 L HN 0.553 8.777 8.230 -0.010 0.000 0.452 25 D N 4.810 125.200 120.400 -0.016 0.000 2.420 25 D HA 0.286 nan 4.640 nan 0.000 0.255 25 D C 0.639 176.929 176.300 -0.016 0.000 1.185 25 D CA -1.110 52.880 54.000 -0.017 0.000 0.904 25 D CB 1.585 42.375 40.800 -0.017 0.000 1.102 25 D HN 0.465 8.827 8.370 -0.014 0.000 0.534 26 T N 0.475 115.018 114.554 -0.017 0.000 3.051 26 T HA -0.026 nan 4.350 nan 0.000 0.269 26 T C 0.866 175.559 174.700 -0.012 0.000 1.127 26 T CA 1.594 63.687 62.100 -0.012 0.000 1.107 26 T CB -0.356 68.506 68.868 -0.009 0.000 0.898 26 T HN 0.442 8.670 8.240 -0.020 0.000 0.517 27 G N 0.776 109.566 108.800 -0.018 0.000 3.042 27 G HA2 0.076 nan 3.960 nan 0.000 0.212 27 G HA3 0.076 nan 3.960 nan 0.000 0.212 27 G C -1.507 173.381 174.900 -0.020 0.000 1.166 27 G CA -0.427 44.662 45.100 -0.019 0.000 0.767 27 G HN -0.397 8.041 8.290 -0.020 -0.160 0.546 28 A N 0.520 123.330 122.820 -0.017 0.000 2.274 28 A HA 0.286 nan 4.320 nan 0.000 0.309 28 A C -0.615 176.965 177.584 -0.008 0.000 1.226 28 A CA -1.118 50.909 52.037 -0.015 0.000 0.853 28 A CB 1.292 20.284 19.000 -0.014 0.000 1.146 28 A HN -0.573 7.460 8.150 -0.015 0.108 0.518 29 D N 3.179 123.576 120.400 -0.005 0.000 2.224 29 D HA -0.194 nan 4.640 nan 0.000 0.205 29 D C -0.277 176.029 176.300 0.009 0.000 0.965 29 D CA 1.933 55.934 54.000 0.003 0.000 0.852 29 D CB 0.253 41.058 40.800 0.007 0.000 0.947 29 D HN 0.562 8.926 8.370 -0.010 0.000 0.494 30 D N -3.692 116.713 120.400 0.009 0.000 2.350 30 D HA 0.210 nan 4.640 nan 0.000 0.238 30 D C -0.728 175.580 176.300 0.014 0.000 0.989 30 D CA -0.881 53.129 54.000 0.016 0.000 0.921 30 D CB 2.735 43.548 40.800 0.021 0.000 1.297 30 D HN -0.560 7.761 8.370 0.002 0.050 0.490 31 T N 2.329 116.896 114.554 0.022 0.000 2.799 31 T HA 0.246 nan 4.350 nan 0.000 0.286 31 T C -1.122 173.592 174.700 0.024 0.000 0.973 31 T CA 0.151 62.262 62.100 0.019 0.000 1.035 31 T CB 0.856 69.738 68.868 0.023 0.000 0.932 31 T HN 0.414 8.671 8.240 0.029 0.000 0.469 32 V N 6.979 126.902 119.914 0.014 0.000 2.525 32 V HA 0.846 nan 4.120 nan 0.000 0.299 32 V C -1.711 174.387 176.094 0.007 0.000 1.034 32 V CA -0.521 61.788 62.300 0.014 0.000 0.863 32 V CB 1.697 33.523 31.823 0.006 0.000 0.999 32 V HN 0.644 8.839 8.190 0.007 0.000 0.423 33 L N 4.993 126.221 121.223 0.009 0.000 2.333 33 L HA 0.758 nan 4.340 nan 0.000 0.269 33 L C -0.687 176.176 176.870 -0.010 0.000 1.010 33 L CA -1.965 52.873 54.840 -0.005 0.000 0.818 33 L CB 3.086 45.136 42.059 -0.014 0.000 1.306 33 L HN 1.172 9.304 8.230 0.021 0.110 0.430 34 E N 0.265 120.455 120.200 -0.017 0.000 2.438 34 E HA -0.226 nan 4.350 nan 0.000 0.261 34 E C -0.456 176.128 176.600 -0.028 0.000 1.103 34 E CA 0.095 56.483 56.400 -0.020 0.000 0.959 34 E CB 0.402 30.090 29.700 -0.020 0.000 0.958 34 E HN 0.463 9.272 8.360 -0.016 -0.459 0.447 35 E N 2.997 123.179 120.200 -0.029 0.000 2.729 35 E HA -0.308 nan 4.350 nan 0.000 0.246 35 E C -1.103 175.471 176.600 -0.043 0.000 0.984 35 E CA 1.033 57.410 56.400 -0.038 0.000 0.951 35 E CB -0.164 29.514 29.700 -0.036 0.000 0.914 35 E HN -0.108 8.237 8.360 -0.025 0.000 0.509 36 M N 2.172 121.737 119.600 -0.057 0.000 2.578 36 M HA 0.359 nan 4.480 nan 0.000 0.276 36 M C -1.805 174.445 176.300 -0.083 0.000 1.245 36 M CA -1.406 53.852 55.300 -0.068 0.000 0.871 36 M CB 3.726 36.278 32.600 -0.080 0.000 1.722 36 M HN -0.545 7.710 8.290 -0.058 0.000 0.473 37 S N 1.034 116.692 115.700 -0.069 0.000 2.543 37 S HA 0.346 nan 4.470 nan 0.000 0.299 37 S C -0.831 173.720 174.600 -0.082 0.000 1.125 37 S CA -0.677 57.491 58.200 -0.053 0.000 1.098 37 S CB -0.773 62.421 63.200 -0.011 0.000 1.063 37 S HN 0.370 8.647 8.310 -0.056 0.000 0.493 38 L N 4.863 125.968 121.223 -0.197 0.000 2.417 38 L HA 0.320 nan 4.340 nan 0.000 0.268 38 L C -0.624 176.218 176.870 -0.046 0.000 1.158 38 L CA -2.140 52.548 54.840 -0.253 0.000 0.819 38 L CB -0.401 41.239 42.059 -0.699 0.000 1.112 38 L HN -0.155 7.919 8.230 -0.259 0.000 0.458 39 P HA 0.080 nan 4.420 nan 0.000 0.274 39 P C -0.519 176.884 177.300 0.172 0.000 1.237 39 P CA -0.053 63.101 63.100 0.090 0.000 0.793 39 P CB 0.505 32.234 31.700 0.049 0.000 0.977 40 G N -0.860 108.070 108.800 0.216 0.000 2.384 40 G HA2 -0.146 nan 3.960 nan 0.000 0.668 40 G HA3 -0.146 nan 3.960 nan 0.000 0.668 40 G C -1.571 173.508 174.900 0.299 0.000 1.280 40 G CA -0.685 44.565 45.100 0.251 0.000 0.992 40 G HN -0.118 8.283 8.290 0.184 0.000 0.512 41 R N 1.907 122.529 120.500 0.202 0.000 2.346 41 R HA 0.414 nan 4.340 nan 0.000 0.311 41 R C -0.673 175.628 176.300 0.003 0.000 0.983 41 R CA -0.890 55.245 56.100 0.058 0.000 0.880 41 R CB 0.614 30.902 30.300 -0.020 0.000 1.100 41 R HN 0.119 8.507 8.270 0.198 0.000 0.453 42 W N 0.753 121.904 121.300 -0.249 0.000 2.706 42 W HA 0.447 nan 4.660 nan 0.000 0.346 42 W C -1.386 174.985 176.519 -0.246 0.000 1.071 42 W CA -2.517 54.559 57.345 -0.448 0.000 1.206 42 W CB 1.102 30.054 29.460 -0.847 0.000 1.413 42 W HN 0.145 8.062 8.180 -0.439 0.000 0.542 43 K N 0.544 120.991 120.400 0.078 0.000 2.123 43 K HA 0.514 nan 4.320 nan 0.000 0.259 43 K C -1.721 175.103 176.600 0.373 0.000 0.960 43 K CA -3.180 53.148 56.287 0.069 0.000 0.872 43 K CB 0.566 33.076 32.500 0.017 0.000 1.079 43 K HN 0.369 8.546 8.250 0.058 0.108 0.440 44 P HA 0.178 nan 4.420 nan 0.000 0.271 44 P C -1.350 176.047 177.300 0.162 0.000 1.216 44 P CA -0.225 63.085 63.100 0.351 0.000 0.776 44 P CB 0.410 32.293 31.700 0.305 0.000 0.881 45 K N 3.332 123.809 120.400 0.127 0.000 2.536 45 K HA 0.337 nan 4.320 nan 0.000 0.269 45 K C -1.943 174.711 176.600 0.090 0.000 0.965 45 K CA -1.041 55.300 56.287 0.091 0.000 0.860 45 K CB 4.496 37.046 32.500 0.083 0.000 1.423 45 K HN 0.813 9.137 8.250 0.123 0.000 0.438 46 M N 1.096 120.758 119.600 0.104 0.000 2.243 46 M HA 0.554 nan 4.480 nan 0.000 0.324 46 M C -0.630 175.814 176.300 0.239 0.000 1.031 46 M CA -0.926 54.470 55.300 0.161 0.000 0.949 46 M CB 2.102 34.791 32.600 0.148 0.000 1.615 46 M HN 0.274 8.619 8.290 0.092 0.000 0.430 47 I N -1.226 119.465 120.570 0.200 0.000 2.603 47 I HA 0.545 nan 4.170 nan 0.000 0.300 47 I C -1.815 174.270 176.117 -0.053 0.000 1.017 47 I CA -2.142 59.232 61.300 0.124 0.000 1.098 47 I CB 2.813 40.836 38.000 0.038 0.000 1.279 47 I HN 0.754 9.061 8.210 0.161 0.000 0.437 48 G N 0.806 109.399 108.800 -0.346 0.000 2.489 48 G HA2 0.770 nan 3.960 nan 0.000 0.327 48 G HA3 0.770 nan 3.960 nan 0.000 0.327 48 G C -1.404 173.210 174.900 -0.476 0.000 1.189 48 G CA -1.480 43.062 45.100 -0.931 0.000 0.962 48 G HN 0.095 8.283 8.290 -0.170 0.000 0.486 49 G N -1.195 107.337 108.800 -0.447 0.000 2.793 49 G HA2 0.447 nan 3.960 nan 0.000 0.248 49 G HA3 0.447 nan 3.960 nan 0.000 0.248 49 G C 0.855 175.638 174.900 -0.196 0.000 1.198 49 G CA -0.189 44.765 45.100 -0.243 0.000 0.865 49 G HN 0.307 8.156 8.290 -0.550 0.111 0.534 50 I N 0.486 120.984 120.570 -0.120 0.000 2.113 50 I HA -0.212 nan 4.170 nan 0.000 0.242 50 I C 1.508 177.583 176.117 -0.071 0.000 1.064 50 I CA 2.839 64.090 61.300 -0.082 0.000 1.320 50 I CB -0.384 37.582 38.000 -0.056 0.000 1.028 50 I HN 0.240 8.387 8.210 -0.104 0.000 0.406 51 G N -3.498 105.261 108.800 -0.067 0.000 3.284 51 G HA2 0.069 nan 3.960 nan 0.000 0.236 51 G HA3 0.069 nan 3.960 nan 0.000 0.236 51 G C -1.115 173.773 174.900 -0.020 0.000 1.158 51 G CA -1.019 44.061 45.100 -0.034 0.000 0.774 51 G HN 0.032 8.275 8.290 -0.079 0.000 0.545 52 G N -0.162 108.590 108.800 -0.080 0.000 2.280 52 G HA2 -0.120 nan 3.960 nan 0.000 0.277 52 G HA3 -0.120 nan 3.960 nan 0.000 0.277 52 G C -2.657 172.117 174.900 -0.210 0.000 1.288 52 G CA -0.560 44.526 45.100 -0.022 0.000 1.075 52 G HN -0.525 7.601 8.290 -0.147 0.076 0.480 53 F N 0.713 120.665 119.950 0.002 0.000 2.492 53 F HA 0.832 nan 4.527 nan 0.000 0.327 53 F C -0.143 175.659 175.800 0.002 0.000 1.079 53 F CA -1.204 56.798 58.000 0.003 0.000 0.967 53 F CB 2.783 41.786 39.000 0.005 0.000 1.169 53 F HN -0.019 8.519 8.300 0.397 0.000 0.472 54 I N -2.327 118.334 120.570 0.152 0.000 2.846 54 I HA 0.525 nan 4.170 nan 0.000 0.307 54 I C -1.682 174.500 176.117 0.109 0.000 1.053 54 I CA -2.038 59.325 61.300 0.104 0.000 1.050 54 I CB 3.637 41.662 38.000 0.041 0.000 1.239 54 I HN 1.076 9.244 8.210 0.104 0.104 0.439 55 K N 2.200 122.642 120.400 0.069 0.000 2.258 55 K HA 0.518 nan 4.320 nan 0.000 0.284 55 K C -0.454 176.155 176.600 0.016 0.000 1.051 55 K CA -0.106 56.211 56.287 0.049 0.000 0.923 55 K CB 0.127 32.648 32.500 0.035 0.000 1.046 55 K HN 0.019 8.302 8.250 0.055 0.000 0.474 56 V N -1.488 118.436 119.914 0.018 0.000 3.102 56 V HA 0.632 nan 4.120 nan 0.000 0.312 56 V C -1.723 174.343 176.094 -0.047 0.000 1.135 56 V CA -2.989 59.301 62.300 -0.016 0.000 1.022 56 V CB 3.853 35.685 31.823 0.016 0.000 1.056 56 V HN 1.024 9.133 8.190 0.046 0.109 0.436 57 R N -0.951 119.474 120.500 -0.124 0.000 2.294 57 R HA 0.518 nan 4.340 nan 0.000 0.319 57 R C -1.425 174.826 176.300 -0.082 0.000 0.984 57 R CA -1.499 54.474 56.100 -0.213 0.000 0.861 57 R CB 1.661 31.548 30.300 -0.688 0.000 1.104 57 R HN 0.870 8.967 8.270 -0.101 0.113 0.451 58 Q N 5.410 125.199 119.800 -0.018 0.000 2.322 58 Q HA 0.403 nan 4.340 nan 0.000 0.256 58 Q C -1.317 174.616 176.000 -0.111 0.000 0.960 58 Q CA -0.874 54.935 55.803 0.009 0.000 0.934 58 Q CB 1.944 30.717 28.738 0.058 0.000 1.200 58 Q HN 0.898 9.117 8.270 0.104 0.114 0.435 59 Y N 7.097 127.468 120.300 0.118 0.000 2.360 59 Y HA 0.310 nan 4.550 nan 0.000 0.337 59 Y C -1.300 174.644 175.900 0.073 0.000 1.039 59 Y CA -0.804 57.362 58.100 0.109 0.000 1.109 59 Y CB 2.327 40.837 38.460 0.083 0.000 1.201 59 Y HN 0.971 9.448 8.280 0.328 0.000 0.458 60 D N 2.196 122.721 120.400 0.209 0.000 2.272 60 D HA 0.255 nan 4.640 nan 0.000 0.247 60 D C -0.373 175.996 176.300 0.116 0.000 0.990 60 D CA -0.529 53.548 54.000 0.129 0.000 0.931 60 D CB 1.878 42.728 40.800 0.084 0.000 1.195 60 D HN 0.396 8.898 8.370 0.219 0.000 0.477 61 Q N -4.387 115.462 119.800 0.081 0.000 2.480 61 Q HA -0.392 nan 4.340 nan 0.000 0.265 61 Q C -0.605 175.430 176.000 0.058 0.000 1.072 61 Q CA 1.038 56.878 55.803 0.063 0.000 1.018 61 Q CB -1.440 27.332 28.738 0.057 0.000 1.433 61 Q HN 0.516 8.829 8.270 0.072 0.000 0.513 62 I N 0.228 120.836 120.570 0.064 0.000 2.471 62 I HA -0.075 nan 4.170 nan 0.000 0.286 62 I C -0.557 175.575 176.117 0.026 0.000 1.079 62 I CA -1.283 60.040 61.300 0.038 0.000 1.398 62 I CB -0.334 37.686 38.000 0.034 0.000 1.403 62 I HN 0.166 8.308 8.210 0.077 0.114 0.530 63 L N 7.690 128.922 121.223 0.015 0.000 2.281 63 L HA 0.449 nan 4.340 nan 0.000 0.285 63 L C -1.481 175.393 176.870 0.007 0.000 1.074 63 L CA -0.375 54.473 54.840 0.013 0.000 0.817 63 L CB 0.115 42.181 42.059 0.011 0.000 1.168 63 L HN 0.283 8.519 8.230 0.011 0.000 0.434 64 I N 6.811 127.389 120.570 0.014 0.000 2.646 64 I HA 0.279 nan 4.170 nan 0.000 0.299 64 I C -2.316 173.813 176.117 0.021 0.000 1.036 64 I CA -1.114 60.193 61.300 0.012 0.000 1.074 64 I CB 4.015 42.021 38.000 0.011 0.000 1.258 64 I HN 0.977 9.093 8.210 0.019 0.105 0.430 65 E N 4.995 125.207 120.200 0.020 0.000 2.145 65 E HA 0.627 nan 4.350 nan 0.000 0.270 65 E C -1.316 175.310 176.600 0.044 0.000 0.906 65 E CA -1.789 54.632 56.400 0.034 0.000 0.761 65 E CB 2.520 32.233 29.700 0.022 0.000 1.116 65 E HN 0.332 8.699 8.360 0.012 0.000 0.408 66 I N 6.528 127.141 120.570 0.071 0.000 2.354 66 I HA 0.224 nan 4.170 nan 0.000 0.286 66 I C -0.153 176.029 176.117 0.108 0.000 1.007 66 I CA -0.848 60.491 61.300 0.064 0.000 1.167 66 I CB 0.904 38.926 38.000 0.038 0.000 1.320 66 I HN 0.923 9.089 8.210 0.094 0.101 0.458 67 C N 10.755 130.105 119.300 0.083 0.000 3.563 67 C HA -0.333 nan 4.460 nan 0.000 0.284 67 C C 0.855 175.951 174.990 0.176 0.000 1.356 67 C CA 1.283 60.368 59.018 0.112 0.000 2.166 67 C CB -3.241 24.561 27.740 0.102 0.000 1.399 67 C HN 0.845 9.107 8.230 0.053 0.000 0.583 68 G N -1.462 107.391 108.800 0.088 0.000 2.189 68 G HA2 -0.443 nan 3.960 nan 0.000 0.267 68 G HA3 -0.443 nan 3.960 nan 0.000 0.267 68 G C -1.017 173.837 174.900 -0.076 0.000 0.975 68 G CA 0.412 45.518 45.100 0.009 0.000 0.644 68 G HN 0.470 8.798 8.290 0.064 0.000 0.537 69 H N 2.184 121.256 119.070 0.002 0.000 2.556 69 H HA 0.098 nan 4.556 nan 0.000 0.310 69 H C -0.972 174.358 175.328 0.002 0.000 1.057 69 H CA -0.795 55.255 56.048 0.002 0.000 1.264 69 H CB 1.143 30.907 29.762 0.003 0.000 1.404 69 H HN -0.038 8.162 8.280 0.259 0.236 0.462 70 K N 5.113 125.556 120.400 0.073 0.000 2.270 70 K HA 0.291 nan 4.320 nan 0.000 0.276 70 K C -1.360 175.279 176.600 0.065 0.000 1.023 70 K CA 0.158 56.478 56.287 0.055 0.000 0.955 70 K CB 0.856 33.369 32.500 0.021 0.000 0.975 70 K HN 0.589 8.846 8.250 0.012 0.000 0.471 71 A N 3.844 126.694 122.820 0.049 0.000 2.475 71 A HA 0.718 nan 4.320 nan 0.000 0.301 71 A C -2.345 175.258 177.584 0.031 0.000 1.059 71 A CA -1.143 50.918 52.037 0.040 0.000 0.710 71 A CB 3.724 22.747 19.000 0.038 0.000 1.288 71 A HN 0.943 9.119 8.150 0.043 0.000 0.408 72 I N 0.863 121.451 120.570 0.029 0.000 2.499 72 I HA 0.620 nan 4.170 nan 0.000 0.288 72 I C -0.744 175.393 176.117 0.032 0.000 1.048 72 I CA -1.235 60.082 61.300 0.029 0.000 1.062 72 I CB 2.674 40.690 38.000 0.027 0.000 1.238 72 I HN 0.600 9.240 8.210 0.030 -0.412 0.426 73 G N 6.079 114.901 108.800 0.037 0.000 2.348 73 G HA2 0.179 nan 3.960 nan 0.000 0.296 73 G HA3 0.179 nan 3.960 nan 0.000 0.296 73 G C -2.563 172.372 174.900 0.057 0.000 1.258 73 G CA 0.251 45.377 45.100 0.043 0.000 0.868 73 G HN 0.509 8.704 8.290 0.037 0.118 0.488 74 T N 2.565 117.154 114.554 0.059 0.000 2.869 74 T HA 0.385 nan 4.350 nan 0.000 0.295 74 T C -1.053 173.696 174.700 0.082 0.000 0.987 74 T CA 0.953 63.100 62.100 0.079 0.000 1.109 74 T CB 0.412 69.321 68.868 0.069 0.000 0.932 74 T HN 0.153 8.422 8.240 0.048 0.000 0.518 75 V N 5.364 125.350 119.914 0.119 0.000 2.588 75 V HA 0.692 nan 4.120 nan 0.000 0.304 75 V C -1.629 174.563 176.094 0.164 0.000 1.042 75 V CA -0.797 61.572 62.300 0.115 0.000 0.877 75 V CB 3.317 35.194 31.823 0.092 0.000 0.996 75 V HN 1.033 9.208 8.190 0.159 0.111 0.425 76 L N 5.579 126.868 121.223 0.111 0.000 2.295 76 L HA 0.753 nan 4.340 nan 0.000 0.285 76 L C -1.388 175.540 176.870 0.096 0.000 1.035 76 L CA -0.948 53.959 54.840 0.111 0.000 0.806 76 L CB 1.166 43.264 42.059 0.066 0.000 1.214 76 L HN 0.500 8.776 8.230 0.077 0.000 0.426 77 V N 2.753 122.737 119.914 0.117 0.000 2.459 77 V HA 0.767 nan 4.120 nan 0.000 0.295 77 V C -0.961 175.134 176.094 0.001 0.000 1.029 77 V CA -1.427 60.912 62.300 0.065 0.000 0.874 77 V CB 1.786 33.686 31.823 0.129 0.000 0.985 77 V HN 0.948 9.107 8.190 0.147 0.119 0.438 78 G N 4.114 112.907 108.800 -0.012 0.000 2.489 78 G HA2 0.506 nan 3.960 nan 0.000 0.305 78 G HA3 0.506 nan 3.960 nan 0.000 0.305 78 G C -2.981 171.906 174.900 -0.023 0.000 1.311 78 G CA 0.694 45.778 45.100 -0.027 0.000 0.813 78 G HN 0.529 8.815 8.290 -0.006 0.000 0.480 79 P HA 0.026 nan 4.420 nan 0.000 0.271 79 P C -1.154 176.139 177.300 -0.012 0.000 1.535 79 P CA -0.526 62.565 63.100 -0.016 0.000 0.820 79 P CB -1.387 30.305 31.700 -0.013 0.000 1.606 80 T N 2.646 117.193 114.554 -0.012 0.000 2.916 80 T HA 0.144 nan 4.350 nan 0.000 0.303 80 T C -0.409 174.284 174.700 -0.012 0.000 1.025 80 T CA -2.044 60.048 62.100 -0.012 0.000 1.142 80 T CB 0.554 69.415 68.868 -0.012 0.000 0.947 80 T HN -0.372 7.738 8.240 -0.013 0.122 0.544 81 P HA -0.062 nan 4.420 nan 0.000 0.217 81 P C -1.325 175.969 177.300 -0.010 0.000 1.150 81 P CA 0.823 63.916 63.100 -0.010 0.000 0.832 81 P CB 0.349 32.042 31.700 -0.010 0.000 0.787 82 V N -1.552 118.356 119.914 -0.011 0.000 2.680 82 V HA 0.210 nan 4.120 nan 0.000 0.309 82 V C -2.086 174.002 176.094 -0.010 0.000 1.052 82 V CA -2.266 60.029 62.300 -0.010 0.000 0.908 82 V CB 2.753 34.570 31.823 -0.010 0.000 1.001 82 V HN -0.703 7.451 8.190 -0.012 0.028 0.431 83 N N 6.551 125.245 118.700 -0.009 0.000 2.497 83 N HA 0.364 nan 4.740 nan 0.000 0.268 83 N C -1.088 174.418 175.510 -0.007 0.000 1.171 83 N CA 1.056 54.101 53.050 -0.008 0.000 0.948 83 N CB 0.691 39.173 38.487 -0.008 0.000 1.069 83 N HN 0.427 8.802 8.380 -0.008 0.000 0.460 84 I N 4.387 124.953 120.570 -0.006 0.000 2.418 84 I HA 0.475 nan 4.170 nan 0.000 0.287 84 I C -1.049 175.066 176.117 -0.003 0.000 1.008 84 I CA -0.847 60.449 61.300 -0.006 0.000 1.104 84 I CB 2.194 40.188 38.000 -0.009 0.000 1.264 84 I HN 0.958 9.059 8.210 -0.005 0.107 0.438 85 I N 7.936 128.503 120.570 -0.004 0.000 2.304 85 I HA 0.377 nan 4.170 nan 0.000 0.291 85 I C -0.533 175.582 176.117 -0.004 0.000 1.018 85 I CA -2.496 58.803 61.300 -0.002 0.000 1.260 85 I CB -1.296 36.702 38.000 -0.003 0.000 1.390 85 I HN 0.944 9.039 8.210 -0.006 0.111 0.475 86 G N 4.937 113.737 108.800 -0.000 0.000 2.557 86 G HA2 0.544 nan 3.960 nan 0.000 0.302 86 G HA3 0.544 nan 3.960 nan 0.000 0.302 86 G C 0.427 175.328 174.900 0.000 0.000 1.311 86 G CA -1.660 43.439 45.100 -0.001 0.000 1.030 86 G HN -0.141 8.151 8.290 0.004 0.000 0.509 87 R N 0.174 120.674 120.500 -0.000 0.000 2.127 87 R HA -0.507 nan 4.340 nan 0.000 0.238 87 R C 2.575 178.878 176.300 0.005 0.000 1.134 87 R CA 4.120 60.221 56.100 0.000 0.000 0.975 87 R CB -0.220 30.081 30.300 0.001 0.000 0.865 87 R HN 0.470 8.739 8.270 -0.001 0.000 0.447 88 N N -0.499 118.207 118.700 0.009 0.000 2.192 88 N HA -0.277 nan 4.740 nan 0.000 0.188 88 N C 1.356 176.875 175.510 0.015 0.000 1.013 88 N CA 2.886 55.945 53.050 0.014 0.000 0.863 88 N CB -0.712 37.787 38.487 0.020 0.000 0.990 88 N HN -0.488 7.883 8.380 0.010 0.015 0.430 89 L N -1.912 119.318 121.223 0.012 0.000 2.357 89 L HA 0.079 nan 4.340 nan 0.000 0.211 89 L C 1.562 178.435 176.870 0.004 0.000 1.075 89 L CA 1.282 56.130 54.840 0.012 0.000 0.830 89 L CB 0.497 42.565 42.059 0.014 0.000 0.996 89 L HN -0.611 7.612 8.230 0.010 0.013 0.467 90 L N -0.671 120.550 121.223 -0.004 0.000 2.081 90 L HA -0.520 nan 4.340 nan 0.000 0.212 90 L C 1.959 178.818 176.870 -0.018 0.000 1.080 90 L CA 3.856 58.686 54.840 -0.016 0.000 0.754 90 L CB -0.571 41.478 42.059 -0.017 0.000 0.893 90 L HN 0.236 8.465 8.230 -0.001 0.000 0.433 91 T N -4.190 110.360 114.554 -0.007 0.000 2.746 91 T HA -0.363 nan 4.350 nan 0.000 0.267 91 T C 2.657 177.357 174.700 0.000 0.000 1.039 91 T CA 3.500 65.597 62.100 -0.005 0.000 1.142 91 T CB -0.715 68.153 68.868 0.001 0.000 0.866 91 T HN -0.008 8.230 8.240 -0.003 0.000 0.444 92 Q N 1.827 121.631 119.800 0.008 0.000 2.170 92 Q HA -0.237 nan 4.340 nan 0.000 0.203 92 Q C 1.773 177.790 176.000 0.028 0.000 0.976 92 Q CA 2.637 58.452 55.803 0.020 0.000 0.858 92 Q CB -0.128 28.626 28.738 0.026 0.000 0.907 92 Q HN 0.122 8.397 8.270 0.008 0.000 0.433 93 I N -9.532 111.040 120.570 0.005 0.000 3.812 93 I HA 0.053 nan 4.170 nan 0.000 0.320 93 I C 0.320 176.390 176.117 -0.078 0.000 1.276 93 I CA -0.562 60.724 61.300 -0.022 0.000 1.164 93 I CB -0.255 37.688 38.000 -0.095 0.000 1.009 93 I HN -0.757 7.350 8.210 -0.006 0.100 0.431 94 G N -0.126 108.652 108.800 -0.036 0.000 2.147 94 G HA2 -0.345 nan 3.960 nan 0.000 0.244 94 G HA3 -0.345 nan 3.960 nan 0.000 0.244 94 G C -0.539 174.328 174.900 -0.055 0.000 1.005 94 G CA 0.171 45.250 45.100 -0.035 0.000 0.713 94 G HN -0.394 7.692 8.290 -0.017 0.194 0.515 95 C N 1.300 120.564 119.300 -0.060 0.000 2.499 95 C HA 0.254 nan 4.460 nan 0.000 0.386 95 C C 0.174 175.144 174.990 -0.035 0.000 1.293 95 C CA 0.155 59.138 59.018 -0.058 0.000 1.884 95 C CB -0.649 27.054 27.740 -0.062 0.000 2.509 95 C HN -0.427 7.772 8.230 -0.053 0.000 0.566 96 T N 5.118 119.654 114.554 -0.031 0.000 2.932 96 T HA 0.223 nan 4.350 nan 0.000 0.289 96 T C -1.124 173.571 174.700 -0.007 0.000 1.039 96 T CA -1.360 60.728 62.100 -0.020 0.000 1.024 96 T CB 1.942 70.795 68.868 -0.025 0.000 1.090 96 T HN 0.070 8.288 8.240 -0.038 0.000 0.496 97 L N 1.897 123.125 121.223 0.008 0.000 2.282 97 L HA 0.236 nan 4.340 nan 0.000 0.288 97 L C -0.539 176.356 176.870 0.042 0.000 1.033 97 L CA -0.570 54.298 54.840 0.047 0.000 0.807 97 L CB 0.841 42.958 42.059 0.097 0.000 1.209 97 L HN 0.226 8.458 8.230 0.003 0.000 0.423 98 N N 3.872 122.612 118.700 0.066 0.000 2.296 98 N HA 0.396 nan 4.740 nan 0.000 0.294 98 N C -1.585 174.023 175.510 0.162 0.000 1.033 98 N CA -0.115 52.947 53.050 0.019 0.000 0.839 98 N CB 1.829 40.309 38.487 -0.012 0.000 1.395 98 N HN 0.267 8.688 8.380 0.068 0.000 0.479 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 nan 4.527 nan 0.000 0.279 99 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.046 0.000 1.145 99 F HN 0.000 8.062 8.300 -0.397 0.000 0.574