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 2cr3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGVEV ESFLVHPGDL LQLRcRLRDD VQSINWLRDG VQLAESNRTR DATA SEQUENCE ITGEEVEVQD SVPADSGLYA cVTSSPSGSD TTYFSVNVSD ALPSGPSSG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.897 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 S N 1.627 117.324 115.700 -0.005 0.000 2.580 2 S HA 0.057 4.524 4.470 -0.005 0.000 0.266 2 S C 0.225 174.821 174.600 -0.007 0.000 1.354 2 S CA -0.101 58.096 58.200 -0.005 0.000 1.008 2 S CB 1.116 64.313 63.200 -0.005 0.000 0.898 2 S HN -0.067 8.240 8.310 -0.005 0.000 0.555 3 S N 0.404 116.100 115.700 -0.006 0.000 2.569 3 S HA -0.092 4.374 4.470 -0.008 0.000 0.274 3 S C -0.272 174.323 174.600 -0.008 0.000 1.353 3 S CA 1.220 59.415 58.200 -0.007 0.000 1.023 3 S CB 0.182 63.379 63.200 -0.006 0.000 0.876 3 S HN 0.120 8.426 8.310 -0.005 0.000 0.540 4 G N 1.518 110.312 108.800 -0.010 0.000 2.340 4 G HA2 -0.098 3.856 3.960 -0.010 0.000 0.527 4 G HA3 -0.098 3.856 3.960 -0.010 0.000 0.527 4 G C -1.907 172.984 174.900 -0.014 0.000 1.381 4 G CA -0.707 44.386 45.100 -0.011 0.000 1.001 4 G HN -0.065 8.219 8.290 -0.010 0.000 0.626 5 S N -2.443 113.248 115.700 -0.016 0.000 2.730 5 S HA 0.084 4.540 4.470 -0.023 0.000 0.244 5 S C -0.351 174.235 174.600 -0.023 0.000 1.022 5 S CA -0.009 58.178 58.200 -0.021 0.000 1.014 5 S CB 0.936 64.125 63.200 -0.019 0.000 0.963 5 S HN 0.029 8.331 8.310 -0.014 0.000 0.540 6 S N 1.248 116.936 115.700 -0.019 0.000 2.474 6 S HA 0.264 4.721 4.470 -0.021 0.000 0.320 6 S C 0.286 174.876 174.600 -0.017 0.000 1.067 6 S CA -0.736 57.453 58.200 -0.018 0.000 1.127 6 S CB 0.609 63.802 63.200 -0.012 0.000 0.971 6 S HN -0.497 7.745 8.310 -0.016 0.059 0.472 7 G N 4.921 113.707 108.800 -0.023 0.000 2.775 7 G HA2 0.255 4.209 3.960 -0.010 0.000 0.198 7 G HA3 0.255 4.201 3.960 -0.024 0.000 0.198 7 G C -0.972 173.924 174.900 -0.007 0.000 1.121 7 G CA 0.111 45.201 45.100 -0.017 0.000 0.686 7 G HN 0.612 8.884 8.290 -0.031 0.000 0.782 8 V N -0.947 118.957 119.914 -0.018 0.000 3.160 8 V HA 0.332 4.469 4.120 0.028 0.000 0.310 8 V C -1.508 174.585 176.094 -0.001 0.000 1.181 8 V CA -2.768 59.539 62.300 0.012 0.000 1.047 8 V CB 1.763 33.619 31.823 0.055 0.000 1.068 8 V HN -0.840 7.325 8.190 -0.041 0.000 0.441 9 E N 2.061 122.275 120.200 0.023 0.000 2.092 9 E HA 0.197 4.544 4.350 -0.006 0.000 0.271 9 E C -1.407 175.192 176.600 -0.000 0.000 0.919 9 E CA -0.941 55.460 56.400 0.003 0.000 0.760 9 E CB 0.245 29.945 29.700 -0.001 0.000 1.106 9 E HN 0.299 8.689 8.360 0.050 0.000 0.408 10 V N 6.369 126.280 119.914 -0.005 0.000 2.270 10 V HA 0.029 4.292 4.120 0.022 -0.130 0.263 10 V C -0.700 175.431 176.094 0.062 0.000 1.066 10 V CA -0.973 61.337 62.300 0.017 0.000 0.857 10 V CB -0.269 31.549 31.823 -0.008 0.000 1.099 10 V HN 0.482 8.665 8.190 -0.013 0.000 0.476 11 E N 8.151 128.403 120.200 0.088 0.000 2.406 11 E HA -0.165 4.249 4.350 0.107 0.000 0.258 11 E C -1.017 175.782 176.600 0.332 0.000 1.043 11 E CA 0.465 57.000 56.400 0.225 0.000 0.929 11 E CB 0.763 30.762 29.700 0.497 0.000 0.969 11 E HN -0.326 8.009 8.360 -0.041 0.000 0.462 12 S N 4.231 120.001 115.700 0.117 0.000 2.601 12 S HA 0.262 5.036 4.470 0.270 -0.142 0.271 12 S C -0.533 174.051 174.600 -0.026 0.000 1.305 12 S CA 0.014 58.293 58.200 0.132 0.000 1.022 12 S CB 1.083 64.307 63.200 0.040 0.000 0.940 12 S HN 0.097 8.417 8.310 0.017 0.000 0.525 13 F N 4.211 124.226 119.950 0.110 0.000 2.643 13 F HA 0.255 4.826 4.527 0.072 0.000 0.314 13 F C -1.589 174.254 175.800 0.070 0.000 1.096 13 F CA -0.351 57.700 58.000 0.085 0.000 0.953 13 F CB 4.254 43.304 39.000 0.084 0.000 1.345 13 F HN 0.516 9.023 8.300 0.344 0.000 0.468 14 L N 3.462 124.832 121.223 0.245 0.000 2.505 14 L HA 0.438 5.025 4.340 0.160 -0.151 0.266 14 L C -2.468 174.490 176.870 0.146 0.000 0.954 14 L CA -0.947 53.987 54.840 0.157 0.000 0.852 14 L CB 3.253 45.366 42.059 0.091 0.000 1.282 14 L HN -0.024 8.371 8.230 0.275 0.000 0.403 15 V N 0.130 120.126 119.914 0.136 0.000 3.080 15 V HA 0.514 4.706 4.120 0.120 0.000 0.311 15 V C -2.444 173.755 176.094 0.175 0.000 1.389 15 V CA -2.603 59.779 62.300 0.136 0.000 1.049 15 V CB 2.580 34.474 31.823 0.120 0.000 1.078 15 V HN 1.021 9.187 8.190 0.133 0.103 0.468 16 H N -2.580 116.508 119.070 0.030 0.000 2.908 16 H HA 0.466 5.180 4.556 0.027 -0.142 0.350 16 H C -2.310 173.027 175.328 0.015 0.000 1.217 16 H CA -3.096 52.965 56.048 0.023 0.000 1.168 16 H CB 2.882 32.655 29.762 0.019 0.000 1.891 16 H HN 0.246 8.699 8.280 0.288 0.000 0.566 17 P HA -0.012 4.497 4.420 -0.259 -0.245 0.266 17 P C -0.585 176.281 177.300 -0.723 0.000 1.419 17 P CA 0.443 63.210 63.100 -0.555 0.000 1.112 17 P CB -1.736 29.731 31.700 -0.389 0.000 1.438 18 G N 4.842 113.516 108.800 -0.209 0.000 2.613 18 G HA2 -0.221 3.929 3.960 0.005 0.000 0.199 18 G HA3 -0.221 3.825 3.960 0.143 0.000 0.199 18 G C -0.856 174.158 174.900 0.189 0.000 0.991 18 G CA -0.134 44.995 45.100 0.049 0.000 0.756 18 G HN 0.035 8.267 8.290 -0.097 0.000 0.515 19 D N 0.693 121.245 120.400 0.253 0.000 2.478 19 D HA 0.238 4.947 4.640 0.115 0.000 0.274 19 D C -1.571 174.764 176.300 0.058 0.000 1.234 19 D CA -0.533 53.561 54.000 0.155 0.000 1.069 19 D CB 1.969 42.872 40.800 0.173 0.000 1.113 19 D HN -0.439 8.104 8.370 0.289 0.000 0.571 20 L N -0.302 120.935 121.223 0.024 0.000 2.295 20 L HA 0.385 4.878 4.340 -0.030 -0.171 0.281 20 L C -1.281 175.560 176.870 -0.048 0.000 1.018 20 L CA -0.959 53.869 54.840 -0.021 0.000 0.841 20 L CB 1.313 43.356 42.059 -0.027 0.000 1.218 20 L HN 0.048 8.296 8.230 0.029 0.000 0.424 21 L N 8.399 129.568 121.223 -0.090 0.000 2.363 21 L HA 0.194 4.458 4.340 -0.127 0.000 0.286 21 L C -1.758 174.953 176.870 -0.266 0.000 1.106 21 L CA -0.449 54.290 54.840 -0.167 0.000 0.859 21 L CB 0.352 42.296 42.059 -0.191 0.000 1.223 21 L HN 0.400 8.580 8.230 -0.083 0.000 0.446 22 Q N 5.756 125.405 119.800 -0.252 0.000 2.293 22 Q HA 0.776 5.173 4.340 -0.316 -0.246 0.261 22 Q C -0.835 174.903 176.000 -0.436 0.000 0.960 22 Q CA -1.158 54.475 55.803 -0.282 0.000 0.882 22 Q CB 2.519 31.175 28.738 -0.137 0.000 1.275 22 Q HN -0.172 7.993 8.270 -0.174 0.000 0.445 23 L N 2.106 123.024 121.223 -0.509 0.000 2.309 23 L HA 0.405 4.342 4.340 -0.672 0.000 0.261 23 L C -1.807 174.880 176.870 -0.304 0.000 1.021 23 L CA -1.458 53.014 54.840 -0.614 0.000 0.823 23 L CB 3.675 45.178 42.059 -0.927 0.000 1.366 23 L HN 0.626 8.471 8.230 -0.469 0.103 0.423 24 R N -1.111 119.253 120.500 -0.227 0.000 2.673 24 R HA 0.543 5.085 4.340 0.073 -0.158 0.281 24 R C -1.663 174.681 176.300 0.074 0.000 0.991 24 R CA -1.110 55.000 56.100 0.017 0.000 0.896 24 R CB 3.620 33.975 30.300 0.091 0.000 1.201 24 R HN 0.186 8.213 8.270 -0.406 0.000 0.457 25 c N 4.642 123.323 118.600 0.135 0.000 2.298 25 c HA 0.219 5.002 4.570 0.355 0.000 0.323 25 c C -0.776 173.370 174.090 0.094 0.000 1.284 25 c CA -1.465 54.929 56.329 0.108 0.000 1.577 25 c CB 0.721 43.099 42.510 -0.220 0.000 2.249 25 c HN 0.829 9.070 8.230 0.153 0.081 0.497 26 R N 8.549 129.123 120.500 0.123 0.000 2.399 26 R HA -0.118 4.267 4.340 0.074 0.000 0.324 26 R C -0.633 175.677 176.300 0.015 0.000 1.030 26 R CA 0.466 56.607 56.100 0.068 0.000 0.984 26 R CB -0.781 29.559 30.300 0.066 0.000 0.961 26 R HN 0.257 8.646 8.270 0.198 0.000 0.433 27 L N 2.689 123.920 121.223 0.012 0.000 2.376 27 L HA 0.214 4.540 4.340 -0.024 0.000 0.267 27 L C -0.446 176.424 176.870 -0.001 0.000 1.035 27 L CA -1.345 53.491 54.840 -0.006 0.000 0.800 27 L CB 1.663 43.720 42.059 -0.004 0.000 1.290 27 L HN -0.026 8.220 8.230 0.027 0.000 0.462 28 R N -0.669 119.827 120.500 -0.007 0.000 3.029 28 R HA 0.183 4.523 4.340 0.001 0.000 0.239 28 R C -0.842 175.457 176.300 -0.002 0.000 1.351 28 R CA -0.640 55.458 56.100 -0.004 0.000 1.052 28 R CB 1.492 31.788 30.300 -0.008 0.000 1.354 28 R HN -0.274 7.988 8.270 -0.013 0.000 0.499 29 D N -0.853 119.547 120.400 -0.001 0.000 2.347 29 D HA 0.008 4.649 4.640 0.001 0.000 0.213 29 D C -0.212 176.087 176.300 -0.002 0.000 0.985 29 D CA 1.522 55.522 54.000 -0.000 0.000 0.879 29 D CB 0.422 41.223 40.800 0.001 0.000 0.919 29 D HN 0.146 8.515 8.370 -0.001 0.000 0.526 30 D N -1.540 118.857 120.400 -0.005 0.000 2.379 30 D HA 0.006 4.643 4.640 -0.005 0.000 0.218 30 D C -0.426 175.869 176.300 -0.009 0.000 1.006 30 D CA 0.353 54.349 54.000 -0.006 0.000 0.893 30 D CB 0.664 41.460 40.800 -0.007 0.000 1.019 30 D HN -0.202 8.113 8.370 -0.006 0.052 0.503 31 V N -0.503 119.403 119.914 -0.013 0.000 2.902 31 V HA -0.414 3.692 4.120 -0.022 0.000 0.297 31 V C 0.029 176.115 176.094 -0.014 0.000 1.230 31 V CA 1.925 64.214 62.300 -0.018 0.000 1.344 31 V CB 0.380 32.190 31.823 -0.023 0.000 0.889 31 V HN -0.350 7.833 8.190 -0.012 0.000 0.515 32 Q N 4.958 124.749 119.800 -0.017 0.000 2.471 32 Q HA 0.220 4.556 4.340 -0.007 0.000 0.259 32 Q C -0.467 175.526 176.000 -0.011 0.000 0.850 32 Q CA 0.561 56.357 55.803 -0.011 0.000 0.981 32 Q CB 2.283 31.016 28.738 -0.010 0.000 1.180 32 Q HN 0.414 8.671 8.270 -0.022 0.000 0.571 33 S N -1.881 113.807 115.700 -0.020 0.000 2.720 33 S HA 0.376 4.840 4.470 -0.010 0.000 0.287 33 S C -2.154 172.419 174.600 -0.046 0.000 1.168 33 S CA -1.055 57.133 58.200 -0.020 0.000 0.832 33 S CB 2.173 65.365 63.200 -0.014 0.000 1.166 33 S HN -0.727 7.567 8.310 -0.026 0.000 0.493 34 I N -1.254 119.285 120.570 -0.051 0.000 2.722 34 I HA 0.179 4.412 4.170 -0.149 -0.153 0.295 34 I C -1.670 174.380 176.117 -0.111 0.000 1.161 34 I CA -0.643 60.583 61.300 -0.122 0.000 1.032 34 I CB 3.769 41.672 38.000 -0.161 0.000 1.244 34 I HN -0.036 8.161 8.210 -0.022 0.000 0.421 35 N N 4.148 122.740 118.700 -0.180 0.000 2.491 35 N HA 0.258 4.996 4.740 -0.003 0.000 0.274 35 N C -1.424 174.005 175.510 -0.134 0.000 1.023 35 N CA -1.289 51.706 53.050 -0.091 0.000 0.902 35 N CB 2.254 40.708 38.487 -0.055 0.000 1.267 35 N HN 0.546 8.662 8.380 -0.243 0.118 0.503 36 W N 4.382 125.696 121.300 0.023 0.000 2.316 36 W HA 0.055 4.754 4.660 0.065 0.000 0.311 36 W C -0.972 175.575 176.519 0.047 0.000 1.217 36 W CA 0.262 57.635 57.345 0.047 0.000 1.199 36 W CB 0.983 30.470 29.460 0.044 0.000 1.202 36 W HN 0.566 8.898 8.180 0.254 0.000 0.528 37 L N 1.934 123.359 121.223 0.336 0.000 2.303 37 L HA 0.928 5.591 4.340 0.148 -0.234 0.256 37 L C -1.197 175.760 176.870 0.145 0.000 1.034 37 L CA -1.522 53.427 54.840 0.181 0.000 0.832 37 L CB 5.072 47.181 42.059 0.083 0.000 1.403 37 L HN 0.314 8.787 8.230 0.406 0.000 0.419 38 R N 0.142 120.638 120.500 -0.007 0.000 2.518 38 R HA 0.151 4.497 4.340 -0.264 -0.164 0.287 38 R C -1.071 175.154 176.300 -0.124 0.000 1.135 38 R CA -0.227 55.746 56.100 -0.211 0.000 0.967 38 R CB 2.426 32.466 30.300 -0.433 0.000 1.212 38 R HN 0.695 8.931 8.270 0.011 0.040 0.422 39 D N 7.247 127.599 120.400 -0.080 0.000 2.945 39 D HA -0.253 4.388 4.640 0.003 0.000 0.225 39 D C 0.177 176.479 176.300 0.004 0.000 1.158 39 D CA 1.458 55.441 54.000 -0.027 0.000 0.805 39 D CB -0.382 40.386 40.800 -0.053 0.000 1.098 39 D HN 0.670 8.998 8.370 -0.070 0.000 0.426 40 G N -5.016 103.799 108.800 0.025 0.000 2.255 40 G HA2 -0.456 3.533 3.960 0.048 0.000 0.239 40 G HA3 -0.456 3.523 3.960 0.032 0.000 0.239 40 G C -1.801 173.110 174.900 0.018 0.000 1.083 40 G CA 0.572 45.691 45.100 0.033 0.000 0.826 40 G HN 0.335 8.608 8.290 0.032 0.036 0.493 41 V N -2.956 116.967 119.914 0.014 0.000 3.077 41 V HA 0.179 4.309 4.120 0.017 0.000 0.299 41 V C -1.735 174.377 176.094 0.029 0.000 1.276 41 V CA -2.544 59.764 62.300 0.014 0.000 0.993 41 V CB 3.619 35.442 31.823 0.000 0.000 1.076 41 V HN -0.677 7.597 8.190 0.015 -0.075 0.434 42 Q N 5.857 125.679 119.800 0.037 0.000 2.263 42 Q HA -0.149 4.376 4.340 0.080 -0.137 0.289 42 Q C -1.101 174.939 176.000 0.066 0.000 1.061 42 Q CA 0.948 56.787 55.803 0.060 0.000 0.927 42 Q CB -0.144 28.623 28.738 0.049 0.000 1.154 42 Q HN 0.133 8.420 8.270 0.028 0.000 0.378 43 L N 7.191 128.484 121.223 0.117 0.000 2.436 43 L HA 0.031 4.406 4.340 0.059 0.000 0.265 43 L C -1.379 175.534 176.870 0.071 0.000 1.168 43 L CA -0.030 54.874 54.840 0.106 0.000 0.815 43 L CB 1.378 43.557 42.059 0.199 0.000 1.109 43 L HN 0.465 8.683 8.230 0.169 0.113 0.462 44 A N 3.185 126.023 122.820 0.029 0.000 2.469 44 A HA 0.325 4.654 4.320 0.016 0.000 0.299 44 A C -2.199 175.370 177.584 -0.025 0.000 1.098 44 A CA -1.171 50.870 52.037 0.007 0.000 0.737 44 A CB 2.447 21.451 19.000 0.006 0.000 1.312 44 A HN -0.360 7.805 8.150 0.025 0.000 0.414 45 E N -0.605 119.574 120.200 -0.035 0.000 2.232 45 E HA 0.157 4.460 4.350 -0.078 0.000 0.265 45 E C -0.887 175.689 176.600 -0.040 0.000 1.001 45 E CA -1.208 55.158 56.400 -0.057 0.000 0.870 45 E CB 1.366 31.027 29.700 -0.066 0.000 1.175 45 E HN 0.210 8.557 8.360 -0.021 0.000 0.407 46 S N -1.416 114.256 115.700 -0.047 0.000 2.727 46 S HA 0.176 4.628 4.470 -0.029 0.000 0.278 46 S C -0.715 173.862 174.600 -0.038 0.000 1.186 46 S CA -1.138 57.041 58.200 -0.035 0.000 0.836 46 S CB 1.128 64.310 63.200 -0.029 0.000 1.186 46 S HN 0.096 8.230 8.310 -0.062 0.139 0.499 47 N N 0.769 119.450 118.700 -0.030 0.000 2.133 47 N HA -0.157 4.566 4.740 -0.028 0.000 0.193 47 N C 0.352 175.841 175.510 -0.036 0.000 1.012 47 N CA 2.517 55.549 53.050 -0.029 0.000 0.871 47 N CB 0.004 38.477 38.487 -0.023 0.000 1.011 47 N HN 0.253 8.618 8.380 -0.026 0.000 0.435 48 R N -4.506 115.969 120.500 -0.041 0.000 2.072 48 R HA 0.028 4.341 4.340 -0.046 0.000 0.214 48 R C -0.416 175.842 176.300 -0.070 0.000 1.168 48 R CA 1.262 57.333 56.100 -0.049 0.000 1.020 48 R CB 0.188 30.462 30.300 -0.042 0.000 0.914 48 R HN -0.430 7.793 8.270 -0.038 0.025 0.449 49 T N 2.960 117.469 114.554 -0.075 0.000 2.930 49 T HA -0.039 4.381 4.350 -0.136 -0.151 0.306 49 T C -0.348 174.280 174.700 -0.120 0.000 1.045 49 T CA 1.799 63.834 62.100 -0.109 0.000 1.134 49 T CB 0.221 69.033 68.868 -0.093 0.000 0.961 49 T HN -0.194 8.011 8.240 -0.058 0.000 0.545 50 R N 6.866 127.264 120.500 -0.170 0.000 2.531 50 R HA 0.331 4.598 4.340 -0.122 0.000 0.293 50 R C -2.102 174.061 176.300 -0.229 0.000 1.124 50 R CA -0.670 55.335 56.100 -0.157 0.000 0.945 50 R CB 2.524 32.751 30.300 -0.122 0.000 1.195 50 R HN 0.569 8.624 8.270 -0.216 0.085 0.433 51 I N 7.690 128.136 120.570 -0.208 0.000 2.307 51 I HA 0.247 4.269 4.170 -0.435 -0.113 0.287 51 I C 0.483 176.546 176.117 -0.090 0.000 1.054 51 I CA -0.222 60.922 61.300 -0.260 0.000 1.218 51 I CB 0.635 38.489 38.000 -0.243 0.000 1.398 51 I HN 0.030 8.366 8.210 -0.146 -0.214 0.475 52 T N 3.696 118.212 114.554 -0.064 0.000 3.324 52 T HA 0.110 4.462 4.350 0.002 0.000 0.250 52 T C 1.140 175.896 174.700 0.094 0.000 1.059 52 T CA -0.357 61.749 62.100 0.009 0.000 0.951 52 T CB 0.298 69.161 68.868 -0.008 0.000 1.030 52 T HN 0.707 8.870 8.240 -0.128 0.000 0.576 53 G N 2.147 111.065 108.800 0.197 0.000 3.922 53 G HA2 -0.326 3.795 3.960 0.268 0.000 0.208 53 G HA3 -0.326 3.728 3.960 0.158 0.000 0.208 53 G C -0.318 174.850 174.900 0.447 0.000 1.491 53 G CA 0.780 46.041 45.100 0.268 0.000 1.017 53 G HN 0.326 8.608 8.290 0.177 0.114 0.603 54 E N 3.196 123.593 120.200 0.328 0.000 2.562 54 E HA 0.095 4.571 4.350 0.210 0.000 0.214 54 E C -1.766 175.097 176.600 0.439 0.000 0.979 54 E CA -0.187 56.392 56.400 0.298 0.000 1.002 54 E CB 1.529 31.291 29.700 0.104 0.000 1.048 54 E HN -0.091 8.350 8.360 0.216 0.049 0.488 55 E N -0.903 119.488 120.200 0.318 0.000 2.260 55 E HA 0.582 5.167 4.350 0.095 -0.179 0.266 55 E C -2.059 174.406 176.600 -0.225 0.000 0.887 55 E CA -1.326 55.112 56.400 0.062 0.000 0.777 55 E CB 3.838 33.541 29.700 0.006 0.000 1.205 55 E HN -0.697 7.775 8.360 0.279 0.055 0.414 56 V N 4.526 124.114 119.914 -0.543 0.000 2.713 56 V HA 0.724 4.701 4.120 -0.615 -0.227 0.307 56 V C -1.300 174.516 176.094 -0.464 0.000 1.052 56 V CA -1.765 60.109 62.300 -0.709 0.000 0.967 56 V CB 2.970 34.085 31.823 -1.181 0.000 1.019 56 V HN 0.061 7.935 8.190 -0.527 0.000 0.459 57 E N 5.636 125.618 120.200 -0.362 0.000 2.287 57 E HA 0.606 5.022 4.350 -0.268 -0.227 0.274 57 E C -1.819 174.657 176.600 -0.207 0.000 0.896 57 E CA -1.411 54.837 56.400 -0.252 0.000 0.788 57 E CB 3.778 33.374 29.700 -0.174 0.000 1.244 57 E HN 0.460 8.500 8.360 -0.365 0.101 0.408 58 V N 7.380 127.182 119.914 -0.186 0.000 2.349 58 V HA 0.290 4.537 4.120 -0.118 -0.197 0.284 58 V C -0.920 175.123 176.094 -0.086 0.000 1.014 58 V CA -1.581 60.641 62.300 -0.130 0.000 0.826 58 V CB 1.285 33.033 31.823 -0.125 0.000 1.009 58 V HN 0.679 8.635 8.190 -0.204 0.112 0.431 59 Q N 8.013 127.773 119.800 -0.066 0.000 2.352 59 Q HA -0.151 4.166 4.340 -0.037 0.000 0.260 59 Q C -0.298 175.685 176.000 -0.029 0.000 0.976 59 Q CA 0.915 56.693 55.803 -0.041 0.000 0.881 59 Q CB 0.500 29.217 28.738 -0.036 0.000 1.235 59 Q HN -0.085 8.033 8.270 -0.070 0.110 0.419 60 D N -0.738 119.655 120.400 -0.011 0.000 2.723 60 D HA -0.352 4.329 4.640 0.012 -0.034 0.236 60 D C -0.155 176.130 176.300 -0.025 0.000 1.138 60 D CA 1.061 55.056 54.000 -0.009 0.000 0.676 60 D CB -0.321 40.470 40.800 -0.015 0.000 1.069 60 D HN 0.024 8.392 8.370 -0.002 0.000 0.430 61 S N -2.796 112.893 115.700 -0.018 0.000 2.540 61 S HA -0.225 4.228 4.470 -0.027 0.000 0.272 61 S C -1.456 173.120 174.600 -0.039 0.000 1.357 61 S CA 2.165 60.352 58.200 -0.023 0.000 1.011 61 S CB 0.970 64.165 63.200 -0.008 0.000 0.852 61 S HN 0.003 8.302 8.310 -0.007 0.007 0.535 62 V N -6.479 113.419 119.914 -0.027 0.000 3.159 62 V HA 0.390 4.466 4.120 -0.073 0.000 0.308 62 V C -1.478 174.610 176.094 -0.011 0.000 1.190 62 V CA -3.691 58.586 62.300 -0.038 0.000 1.037 62 V CB 2.035 33.837 31.823 -0.035 0.000 1.060 62 V HN -0.072 8.113 8.190 -0.008 0.000 0.437 63 P HA 0.151 4.735 4.420 0.021 -0.151 0.239 63 P C -0.760 176.547 177.300 0.012 0.000 1.184 63 P CA 1.373 64.476 63.100 0.005 0.000 0.760 63 P CB -0.240 31.457 31.700 -0.004 0.000 0.884 64 A N -2.000 120.824 122.820 0.006 0.000 2.197 64 A HA 0.117 4.441 4.320 0.007 0.000 0.210 64 A C 0.350 177.942 177.584 0.013 0.000 1.180 64 A CA 1.256 53.297 52.037 0.006 0.000 0.846 64 A CB 0.437 19.436 19.000 -0.003 0.000 0.884 64 A HN -0.199 7.836 8.150 -0.001 0.115 0.487 65 D N -1.701 118.716 120.400 0.029 0.000 2.346 65 D HA 0.135 4.795 4.640 0.033 0.000 0.206 65 D C 0.547 176.910 176.300 0.104 0.000 1.001 65 D CA 0.607 54.640 54.000 0.056 0.000 0.871 65 D CB 0.348 41.186 40.800 0.063 0.000 0.943 65 D HN -0.348 7.922 8.370 0.025 0.114 0.518 66 S N -0.148 115.611 115.700 0.099 0.000 2.572 66 S HA -0.300 4.308 4.470 0.229 0.000 0.262 66 S C 0.024 174.680 174.600 0.093 0.000 1.375 66 S CA 2.390 60.675 58.200 0.143 0.000 0.996 66 S CB 0.435 63.697 63.200 0.105 0.000 0.892 66 S HN -0.778 7.538 8.310 0.068 0.035 0.562 67 G N -2.057 106.821 108.800 0.131 0.000 2.356 67 G HA2 -0.150 3.835 3.960 0.042 0.000 0.266 67 G HA3 -0.150 3.753 3.960 -0.095 0.000 0.266 67 G C -3.606 171.360 174.900 0.109 0.000 1.312 67 G CA -0.500 44.618 45.100 0.031 0.000 0.922 67 G HN -0.645 7.775 8.290 0.217 0.000 0.480 68 L N 1.250 122.496 121.223 0.038 0.000 2.313 68 L HA 0.664 5.366 4.340 0.314 -0.174 0.273 68 L C -1.681 175.301 176.870 0.186 0.000 1.028 68 L CA -1.402 53.551 54.840 0.188 0.000 0.871 68 L CB 0.874 43.033 42.059 0.168 0.000 1.242 68 L HN -0.008 8.196 8.230 -0.045 0.000 0.434 69 Y N 6.757 127.249 120.300 0.320 0.000 2.346 69 Y HA 0.274 5.201 4.550 0.299 -0.198 0.330 69 Y C -0.983 175.190 175.900 0.456 0.000 1.178 69 Y CA -0.439 57.900 58.100 0.398 0.000 1.331 69 Y CB 1.080 39.800 38.460 0.433 0.000 1.253 69 Y HN 0.214 8.971 8.280 0.794 0.000 0.529 70 A N 1.283 124.346 122.820 0.405 0.000 2.385 70 A HA 0.769 5.287 4.320 -0.091 -0.253 0.290 70 A C -1.771 175.792 177.584 -0.034 0.000 1.094 70 A CA -1.873 50.172 52.037 0.015 0.000 0.729 70 A CB 2.472 21.308 19.000 -0.274 0.000 1.194 70 A HN 0.322 8.592 8.150 0.399 0.119 0.442 71 c N 3.375 121.881 118.600 -0.156 0.000 2.307 71 c HA 0.873 5.337 4.570 -0.548 -0.223 0.340 71 c C -0.751 173.132 174.090 -0.346 0.000 1.275 71 c CA -3.271 52.769 56.329 -0.481 0.000 1.811 71 c CB 0.441 42.418 42.510 -0.888 0.000 2.372 71 c HN 0.716 8.826 8.230 -0.033 0.101 0.531 72 V N 6.961 126.697 119.914 -0.296 0.000 2.378 72 V HA 0.837 5.055 4.120 -0.196 -0.215 0.288 72 V C 0.135 176.126 176.094 -0.172 0.000 1.016 72 V CA -1.627 60.553 62.300 -0.200 0.000 0.840 72 V CB 1.935 33.674 31.823 -0.141 0.000 0.994 72 V HN 1.084 8.964 8.190 -0.310 0.124 0.431 73 T N 4.791 119.261 114.554 -0.141 0.000 2.767 73 T HA 0.380 4.837 4.350 -0.112 -0.174 0.288 73 T C -0.679 173.980 174.700 -0.069 0.000 0.963 73 T CA -1.936 60.101 62.100 -0.105 0.000 1.019 73 T CB 1.166 69.979 68.868 -0.092 0.000 0.923 73 T HN -0.019 8.140 8.240 -0.136 0.000 0.468 74 S N 7.058 122.726 115.700 -0.054 0.000 2.439 74 S HA 0.223 4.671 4.470 -0.037 0.000 0.282 74 S C -0.791 173.792 174.600 -0.028 0.000 1.170 74 S CA 0.254 58.432 58.200 -0.037 0.000 1.054 74 S CB 0.501 63.684 63.200 -0.028 0.000 0.956 74 S HN -0.075 8.098 8.310 -0.056 0.104 0.490 75 S N 7.509 123.194 115.700 -0.025 0.000 2.568 75 S HA 0.643 5.103 4.470 -0.017 0.000 0.293 75 S C -0.869 173.723 174.600 -0.014 0.000 1.089 75 S CA -3.173 55.016 58.200 -0.018 0.000 0.945 75 S CB 1.345 64.534 63.200 -0.019 0.000 1.077 75 S HN 0.331 8.626 8.310 -0.026 0.000 0.485 76 P HA 0.098 4.514 4.420 -0.008 0.000 0.239 76 P C -0.761 176.535 177.300 -0.008 0.000 1.184 76 P CA 1.160 64.255 63.100 -0.008 0.000 0.760 76 P CB 0.104 31.800 31.700 -0.006 0.000 0.884 77 S N -3.832 111.863 115.700 -0.009 0.000 2.632 77 S HA 0.082 4.548 4.470 -0.006 0.000 0.237 77 S C -0.537 174.058 174.600 -0.009 0.000 1.037 77 S CA -0.020 58.175 58.200 -0.008 0.000 1.009 77 S CB 1.293 64.489 63.200 -0.007 0.000 0.974 77 S HN -0.133 8.058 8.310 -0.011 0.113 0.544 78 G N 1.257 110.050 108.800 -0.012 0.000 2.491 78 G HA2 -0.101 3.852 3.960 -0.012 0.000 0.183 78 G HA3 -0.101 3.852 3.960 -0.013 0.000 0.183 78 G C -2.844 172.044 174.900 -0.020 0.000 1.221 78 G CA 0.224 45.316 45.100 -0.014 0.000 0.996 78 G HN -0.636 7.519 8.290 -0.013 0.126 0.474 79 S N 0.083 115.769 115.700 -0.024 0.000 2.653 79 S HA 0.446 5.087 4.470 -0.039 -0.194 0.268 79 S C -1.417 173.158 174.600 -0.042 0.000 1.153 79 S CA -0.737 57.441 58.200 -0.036 0.000 1.036 79 S CB 2.405 65.584 63.200 -0.035 0.000 1.103 79 S HN -0.089 8.209 8.310 -0.020 0.000 0.466 80 D N 4.352 124.720 120.400 -0.053 0.000 2.387 80 D HA 0.274 4.887 4.640 -0.045 0.000 0.251 80 D C -1.855 174.385 176.300 -0.100 0.000 1.141 80 D CA -0.216 53.748 54.000 -0.061 0.000 0.987 80 D CB 2.429 43.197 40.800 -0.054 0.000 1.116 80 D HN -0.221 8.116 8.370 -0.054 0.000 0.491 81 T N 1.625 116.108 114.554 -0.119 0.000 2.993 81 T HA 0.854 5.314 4.350 -0.244 -0.256 0.312 81 T C -1.001 173.539 174.700 -0.266 0.000 1.115 81 T CA -0.879 61.088 62.100 -0.223 0.000 1.027 81 T CB 3.302 72.019 68.868 -0.252 0.000 1.116 81 T HN 0.161 8.351 8.240 -0.084 0.000 0.464 82 T N 6.543 120.871 114.554 -0.377 0.000 2.890 82 T HA 0.408 4.557 4.350 -0.335 0.000 0.295 82 T C -1.363 172.825 174.700 -0.852 0.000 0.993 82 T CA -0.673 61.150 62.100 -0.462 0.000 0.979 82 T CB 1.616 70.340 68.868 -0.240 0.000 0.967 82 T HN 0.610 8.627 8.240 -0.371 0.000 0.441 83 Y N 5.133 125.037 120.300 -0.660 0.000 2.354 83 Y HA 0.731 5.352 4.550 -0.237 -0.214 0.322 83 Y C -0.362 175.007 175.900 -0.885 0.000 1.253 83 Y CA -1.248 56.548 58.100 -0.506 0.000 1.272 83 Y CB 2.501 40.852 38.460 -0.181 0.000 1.255 83 Y HN -0.272 7.860 8.280 -0.246 0.000 0.500 84 F N -2.143 118.040 119.950 0.388 0.000 2.831 84 F HA 0.349 5.308 4.527 0.393 -0.196 0.346 84 F C -1.134 174.891 175.800 0.376 0.000 1.224 84 F CA -1.174 57.048 58.000 0.371 0.000 1.048 84 F CB 2.543 41.705 39.000 0.269 0.000 1.339 84 F HN 0.725 9.289 8.300 0.439 0.000 0.514 85 S N 3.937 119.917 115.700 0.466 0.000 2.416 85 S HA 0.258 5.045 4.470 0.328 -0.120 0.302 85 S C -0.903 173.932 174.600 0.392 0.000 1.120 85 S CA -0.703 57.709 58.200 0.354 0.000 1.067 85 S CB -0.152 63.183 63.200 0.226 0.000 1.057 85 S HN 0.728 9.188 8.310 0.429 0.107 0.518 86 V N 6.730 126.863 119.914 0.365 0.000 2.716 86 V HA 0.070 4.399 4.120 0.349 0.000 0.304 86 V C -1.415 174.813 176.094 0.224 0.000 1.053 86 V CA -0.817 61.662 62.300 0.298 0.000 0.984 86 V CB 2.002 33.969 31.823 0.239 0.000 1.021 86 V HN 0.126 8.552 8.190 0.394 0.000 0.467 87 N N 5.016 123.828 118.700 0.187 0.000 2.599 87 N HA 0.179 4.993 4.740 0.124 0.000 0.283 87 N C -1.920 173.659 175.510 0.115 0.000 1.160 87 N CA 0.044 53.176 53.050 0.136 0.000 0.869 87 N CB 2.568 41.128 38.487 0.121 0.000 1.448 87 N HN 0.173 8.674 8.380 0.203 0.000 0.535 88 V N 7.823 127.792 119.914 0.092 0.000 2.364 88 V HA 0.331 4.582 4.120 0.092 -0.076 0.272 88 V C -1.340 174.786 176.094 0.053 0.000 1.036 88 V CA -0.281 62.062 62.300 0.072 0.000 0.880 88 V CB 0.584 32.435 31.823 0.046 0.000 0.991 88 V HN 0.402 8.646 8.190 0.090 0.000 0.460 89 S N 6.649 122.390 115.700 0.069 0.000 2.542 89 S HA 0.124 4.606 4.470 0.019 0.000 0.276 89 S C -1.148 173.510 174.600 0.097 0.000 1.148 89 S CA -1.322 56.910 58.200 0.054 0.000 0.886 89 S CB 2.404 65.636 63.200 0.054 0.000 1.109 89 S HN 0.539 8.785 8.310 0.104 0.127 0.458 90 D N 0.310 120.751 120.400 0.069 0.000 2.351 90 D HA -0.195 4.626 4.640 0.303 0.000 0.216 90 D C -0.074 176.303 176.300 0.130 0.000 0.968 90 D CA 1.344 55.433 54.000 0.148 0.000 0.899 90 D CB -0.372 40.480 40.800 0.086 0.000 0.907 90 D HN 0.215 8.599 8.370 0.024 0.000 0.514 91 A N -0.247 122.624 122.820 0.085 0.000 2.410 91 A HA 0.025 4.378 4.320 0.055 0.000 0.292 91 A C -0.941 176.680 177.584 0.061 0.000 1.232 91 A CA 0.531 52.605 52.037 0.062 0.000 0.893 91 A CB -0.165 18.863 19.000 0.046 0.000 1.131 91 A HN -0.757 7.364 8.150 0.075 0.074 0.530 92 L N 3.742 124.993 121.223 0.046 0.000 2.393 92 L HA 0.402 4.762 4.340 0.034 0.000 0.260 92 L C -1.797 175.082 176.870 0.014 0.000 1.002 92 L CA -2.633 52.224 54.840 0.029 0.000 0.818 92 L CB 1.731 43.797 42.059 0.012 0.000 1.369 92 L HN -0.297 7.958 8.230 0.042 0.000 0.412 93 P HA -0.033 4.391 4.420 0.007 0.000 0.234 93 P C -0.805 176.494 177.300 -0.002 0.000 1.167 93 P CA 0.619 63.721 63.100 0.004 0.000 0.763 93 P CB 0.619 32.321 31.700 0.003 0.000 0.835 94 S N -0.064 115.630 115.700 -0.009 0.000 2.433 94 S HA 0.084 4.547 4.470 -0.012 0.000 0.310 94 S C -0.632 173.957 174.600 -0.019 0.000 1.097 94 S CA -0.369 57.821 58.200 -0.017 0.000 1.103 94 S CB 0.769 63.952 63.200 -0.027 0.000 0.992 94 S HN -0.554 7.676 8.310 -0.009 0.074 0.469 95 G N 6.062 114.854 108.800 -0.013 0.000 3.881 95 G HA2 0.388 4.339 3.960 -0.015 0.000 0.319 95 G HA3 0.388 4.346 3.960 -0.003 0.000 0.319 95 G C -1.360 173.535 174.900 -0.009 0.000 1.472 95 G CA -0.435 44.659 45.100 -0.010 0.000 0.851 95 G HN 0.146 8.430 8.290 -0.011 0.000 0.495 96 P HA 0.007 4.422 4.420 -0.009 0.000 0.223 96 P C -0.039 177.257 177.300 -0.007 0.000 1.151 96 P CA 0.137 63.230 63.100 -0.011 0.000 0.787 96 P CB 0.608 32.298 31.700 -0.016 0.000 0.788 97 S N -0.045 115.652 115.700 -0.005 0.000 2.429 97 S HA 0.177 4.647 4.470 -0.000 0.000 0.302 97 S C -0.749 173.853 174.600 0.003 0.000 1.115 97 S CA -0.325 57.875 58.200 -0.000 0.000 1.095 97 S CB 0.672 63.873 63.200 0.003 0.000 0.987 97 S HN -0.493 7.771 8.310 -0.007 0.041 0.474 98 S N 3.232 118.934 115.700 0.003 0.000 2.558 98 S HA 0.163 4.637 4.470 0.006 0.000 0.277 98 S C -1.022 173.580 174.600 0.004 0.000 1.143 98 S CA 0.569 58.772 58.200 0.004 0.000 0.865 98 S CB 0.924 64.126 63.200 0.004 0.000 1.102 98 S HN 0.165 8.476 8.310 0.002 0.000 0.454 99 G N 0.000 108.803 108.800 0.004 0.000 5.446 99 G HA2 0.000 nan 3.960 nan 0.000 0.244 99 G HA3 0.000 3.962 3.960 0.004 0.000 0.244 99 G CA 0.000 45.102 45.100 0.004 0.000 0.502 99 G HN 0.000 8.293 8.290 0.005 0.000 0.925