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 2edj_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPPI ILQGPANQTL AVDGTALLKc KATGDPLPVI SWLKEGFTFP DATA SEQUENCE GRDPRATIQE QGTLQIKNLR ISDTGTYTcV ATSSSGETSW SAVLDVTESG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.004 0.000 0.502 2 S N 0.201 115.905 115.700 0.006 0.000 2.404 2 S HA 0.106 4.579 4.470 0.004 0.000 0.309 2 S C -0.372 174.230 174.600 0.003 0.000 1.076 2 S CA -0.348 57.855 58.200 0.005 0.000 1.095 2 S CB 0.770 63.974 63.200 0.007 0.000 0.972 2 S HN -0.037 8.278 8.310 0.007 0.000 0.484 3 S N 6.057 121.758 115.700 0.002 0.000 2.681 3 S HA -0.004 4.467 4.470 0.000 0.000 0.313 3 S C 0.163 174.763 174.600 0.001 0.000 1.137 3 S CA 0.107 58.307 58.200 0.001 0.000 1.045 3 S CB -0.169 63.031 63.200 -0.000 0.000 1.208 3 S HN 0.491 8.802 8.310 0.002 0.000 0.523 4 G N 6.612 115.412 108.800 0.001 0.000 2.511 4 G HA2 -0.132 3.828 3.960 0.001 0.000 0.230 4 G HA3 -0.132 3.828 3.960 0.001 0.000 0.230 4 G C -1.180 173.722 174.900 0.002 0.000 1.264 4 G CA -0.244 44.857 45.100 0.001 0.000 0.866 4 G HN -0.134 8.157 8.290 0.002 0.000 0.523 5 S N -0.083 115.619 115.700 0.003 0.000 2.677 5 S HA 0.243 4.715 4.470 0.003 0.000 0.304 5 S C -0.707 173.895 174.600 0.003 0.000 1.108 5 S CA -0.500 57.702 58.200 0.003 0.000 0.944 5 S CB 2.624 65.827 63.200 0.005 0.000 1.127 5 S HN -0.033 8.278 8.310 0.002 0.000 0.511 6 S N 0.608 116.310 115.700 0.003 0.000 2.707 6 S HA 0.219 4.690 4.470 0.002 0.000 0.303 6 S C -0.513 174.088 174.600 0.003 0.000 1.132 6 S CA 0.190 58.392 58.200 0.002 0.000 1.046 6 S CB 0.761 63.962 63.200 0.002 0.000 1.004 6 S HN 0.381 8.693 8.310 0.004 0.000 0.483 7 G N 3.533 112.335 108.800 0.003 0.000 2.344 7 G HA2 -0.011 3.951 3.960 0.002 0.000 0.282 7 G HA3 -0.011 3.952 3.960 0.005 0.000 0.282 7 G C -3.640 171.262 174.900 0.004 0.000 1.281 7 G CA -0.078 45.024 45.100 0.003 0.000 0.877 7 G HN -0.112 8.179 8.290 0.003 0.000 0.494 8 P HA 0.343 4.856 4.420 0.003 -0.091 0.273 8 P C -2.529 174.776 177.300 0.009 0.000 1.250 8 P CA -1.435 61.669 63.100 0.006 0.000 0.793 8 P CB -0.017 31.687 31.700 0.006 0.000 1.011 9 P HA 0.001 4.551 4.420 0.006 -0.126 0.271 9 P C -1.124 176.191 177.300 0.025 0.000 1.220 9 P CA -0.392 62.714 63.100 0.010 0.000 0.768 9 P CB 0.872 32.573 31.700 0.002 0.000 0.848 10 I N 3.741 124.327 120.570 0.027 0.000 2.493 10 I HA 0.168 4.385 4.170 0.078 0.000 0.298 10 I C -0.768 175.373 176.117 0.042 0.000 0.998 10 I CA -1.124 60.207 61.300 0.052 0.000 1.137 10 I CB 3.541 41.569 38.000 0.048 0.000 1.310 10 I HN -0.384 7.835 8.210 0.016 0.000 0.445 11 I N 5.955 126.578 120.570 0.087 0.000 2.268 11 I HA 0.117 4.371 4.170 -0.066 -0.124 0.290 11 I C 0.656 176.711 176.117 -0.104 0.000 1.125 11 I CA -0.518 60.768 61.300 -0.024 0.000 1.236 11 I CB -0.667 37.320 38.000 -0.022 0.000 1.469 11 I HN 0.238 8.556 8.210 0.180 0.000 0.512 12 L N 4.612 125.785 121.223 -0.084 0.000 2.054 12 L HA -0.380 3.946 4.340 -0.023 0.000 0.220 12 L C 0.467 177.239 176.870 -0.164 0.000 1.081 12 L CA 2.354 57.147 54.840 -0.078 0.000 0.780 12 L CB -0.020 42.002 42.059 -0.062 0.000 0.893 12 L HN 0.052 8.244 8.230 -0.063 0.000 0.438 13 Q N -2.690 116.933 119.800 -0.295 0.000 2.296 13 Q HA 0.141 4.207 4.340 -0.458 0.000 0.254 13 Q C -1.689 173.934 176.000 -0.630 0.000 0.936 13 Q CA -0.650 54.907 55.803 -0.410 0.000 0.834 13 Q CB 3.094 31.706 28.738 -0.211 0.000 1.340 13 Q HN -0.844 7.258 8.270 -0.270 0.006 0.428 14 G N 3.820 111.896 108.800 -1.206 0.000 2.753 14 G HA2 0.591 4.110 3.960 -0.735 0.000 0.285 14 G HA3 0.591 3.136 3.960 -2.359 0.000 0.285 14 G C -2.348 172.160 174.900 -0.653 0.000 1.344 14 G CA -2.654 41.682 45.100 -1.273 0.000 1.050 14 G HN 0.299 7.695 8.290 -1.490 0.000 0.532 15 P HA -0.010 4.454 4.420 0.073 0.000 0.272 15 P C -2.186 175.243 177.300 0.216 0.000 1.230 15 P CA 0.049 63.211 63.100 0.104 0.000 0.788 15 P CB 1.095 33.006 31.700 0.353 0.000 0.949 16 A N 0.605 123.532 122.820 0.179 0.000 2.485 16 A HA 0.301 4.786 4.320 0.276 0.000 0.292 16 A C -1.320 176.356 177.584 0.154 0.000 1.147 16 A CA -1.709 50.444 52.037 0.194 0.000 0.750 16 A CB 2.569 21.651 19.000 0.137 0.000 1.331 16 A HN 0.075 8.301 8.150 0.126 0.000 0.419 17 N N 0.482 119.262 118.700 0.134 0.000 2.400 17 N HA -0.040 4.962 4.740 0.117 -0.192 0.267 17 N C -0.499 175.056 175.510 0.076 0.000 1.208 17 N CA -0.015 53.097 53.050 0.104 0.000 0.951 17 N CB -0.997 37.540 38.487 0.085 0.000 1.227 17 N HN 0.144 8.607 8.380 0.138 0.000 0.488 18 Q N 2.594 122.436 119.800 0.070 0.000 2.337 18 Q HA 0.329 4.694 4.340 0.042 0.000 0.266 18 Q C -1.126 174.898 176.000 0.041 0.000 1.023 18 Q CA -1.620 54.211 55.803 0.047 0.000 0.829 18 Q CB 2.504 31.262 28.738 0.033 0.000 1.306 18 Q HN -0.368 7.952 8.270 0.084 0.000 0.449 19 T N 5.973 120.545 114.554 0.031 0.000 3.029 19 T HA 0.394 4.959 4.350 0.031 -0.196 0.346 19 T C -0.197 174.515 174.700 0.019 0.000 1.211 19 T CA -0.298 61.818 62.100 0.026 0.000 1.009 19 T CB 0.126 69.008 68.868 0.023 0.000 1.084 19 T HN 0.178 8.435 8.240 0.028 0.000 0.536 20 L N 4.619 125.853 121.223 0.019 0.000 2.448 20 L HA 0.372 4.717 4.340 0.009 0.000 0.258 20 L C -1.130 175.747 176.870 0.012 0.000 1.104 20 L CA -1.482 53.364 54.840 0.012 0.000 0.800 20 L CB 2.147 44.211 42.059 0.007 0.000 1.241 20 L HN -0.343 7.901 8.230 0.024 0.000 0.472 21 A N -0.785 122.040 122.820 0.008 0.000 2.304 21 A HA 0.694 5.206 4.320 0.009 -0.187 0.323 21 A C -0.649 176.939 177.584 0.007 0.000 1.195 21 A CA -1.732 50.309 52.037 0.007 0.000 0.826 21 A CB 1.407 20.410 19.000 0.005 0.000 1.184 21 A HN 0.126 8.279 8.150 0.005 0.000 0.496 22 V N 3.453 123.373 119.914 0.009 0.000 3.098 22 V HA -0.486 3.641 4.120 0.012 0.000 0.298 22 V C -0.616 175.483 176.094 0.007 0.000 1.200 22 V CA 2.574 64.880 62.300 0.009 0.000 1.321 22 V CB 0.525 32.353 31.823 0.008 0.000 0.947 22 V HN 0.288 8.375 8.190 0.009 0.109 0.513 23 D N 0.246 120.651 120.400 0.008 0.000 2.947 23 D HA -0.278 4.366 4.640 0.006 0.000 0.224 23 D C -1.028 175.273 176.300 0.002 0.000 1.132 23 D CA 1.198 55.201 54.000 0.005 0.000 0.801 23 D CB -1.517 39.285 40.800 0.004 0.000 1.097 23 D HN -0.046 8.209 8.370 0.011 0.122 0.431 24 G N -2.721 106.080 108.800 0.002 0.000 3.262 24 G HA2 0.300 4.258 3.960 -0.004 0.000 0.229 24 G HA3 0.300 4.259 3.960 -0.003 0.000 0.229 24 G C -2.014 172.882 174.900 -0.007 0.000 1.280 24 G CA -0.792 44.306 45.100 -0.003 0.000 0.951 24 G HN -0.475 7.797 8.290 0.005 0.021 0.589 25 T N 0.961 115.506 114.554 -0.014 0.000 2.809 25 T HA 0.595 5.154 4.350 -0.024 -0.223 0.284 25 T C -1.172 173.505 174.700 -0.038 0.000 0.992 25 T CA -0.668 61.416 62.100 -0.025 0.000 0.957 25 T CB 1.466 70.318 68.868 -0.028 0.000 0.942 25 T HN -0.106 8.126 8.240 -0.013 0.000 0.439 26 A N 8.007 130.795 122.820 -0.054 0.000 2.274 26 A HA 0.287 4.566 4.320 -0.067 0.000 0.309 26 A C -2.381 175.119 177.584 -0.139 0.000 1.226 26 A CA -1.288 50.697 52.037 -0.087 0.000 0.853 26 A CB 1.732 20.677 19.000 -0.091 0.000 1.146 26 A HN 0.752 8.874 8.150 -0.048 0.000 0.518 27 L N 4.090 125.235 121.223 -0.130 0.000 2.318 27 L HA 0.574 4.994 4.340 -0.178 -0.187 0.277 27 L C -0.832 175.942 176.870 -0.160 0.000 1.008 27 L CA -1.191 53.563 54.840 -0.143 0.000 0.846 27 L CB 0.299 42.309 42.059 -0.083 0.000 1.220 27 L HN 0.520 8.692 8.230 -0.098 0.000 0.423 28 L N 5.025 126.086 121.223 -0.271 0.000 2.270 28 L HA 0.222 4.499 4.340 -0.105 0.000 0.286 28 L C -0.778 176.110 176.870 0.029 0.000 1.059 28 L CA -1.991 52.722 54.840 -0.212 0.000 0.839 28 L CB -0.985 40.687 42.059 -0.645 0.000 1.221 28 L HN 0.348 8.354 8.230 -0.374 0.000 0.431 29 K N 4.126 124.559 120.400 0.055 0.000 2.350 29 K HA -0.061 4.302 4.320 0.071 0.000 0.279 29 K C -1.633 175.019 176.600 0.086 0.000 1.027 29 K CA 0.415 56.739 56.287 0.061 0.000 0.969 29 K CB 0.168 32.662 32.500 -0.011 0.000 0.954 29 K HN 0.280 8.538 8.250 0.014 0.000 0.474 30 c N 4.312 122.949 118.600 0.062 0.000 2.833 30 c HA 0.333 4.958 4.570 -0.200 -0.175 0.383 30 c C -2.437 171.599 174.090 -0.090 0.000 1.058 30 c CA -0.879 55.409 56.329 -0.068 0.000 1.259 30 c CB 1.164 43.622 42.510 -0.085 0.000 1.726 30 c HN 0.629 8.903 8.230 0.074 0.000 0.484 31 K N 7.257 127.567 120.400 -0.150 0.000 2.413 31 K HA 0.459 4.735 4.320 -0.073 0.000 0.257 31 K C -2.418 174.112 176.600 -0.117 0.000 0.946 31 K CA -1.201 55.021 56.287 -0.108 0.000 0.823 31 K CB 3.726 36.172 32.500 -0.090 0.000 1.109 31 K HN 0.815 8.819 8.250 -0.227 0.110 0.427 32 A N 5.418 128.190 122.820 -0.081 0.000 2.414 32 A HA 0.818 5.254 4.320 -0.060 -0.152 0.306 32 A C -1.718 175.844 177.584 -0.036 0.000 1.054 32 A CA -1.438 50.563 52.037 -0.060 0.000 0.724 32 A CB 3.033 21.997 19.000 -0.060 0.000 1.267 32 A HN 0.303 8.413 8.150 -0.067 0.000 0.418 33 T N 1.285 115.825 114.554 -0.023 0.000 2.912 33 T HA 0.255 4.595 4.350 -0.017 0.000 0.288 33 T C -1.166 173.529 174.700 -0.009 0.000 1.030 33 T CA -1.276 60.815 62.100 -0.015 0.000 1.020 33 T CB 2.057 70.918 68.868 -0.011 0.000 1.056 33 T HN 0.270 8.499 8.240 -0.019 0.000 0.480 34 G N 2.487 111.282 108.800 -0.007 0.000 2.466 34 G HA2 0.005 3.964 3.960 -0.002 0.000 0.291 34 G HA3 0.005 4.013 3.960 -0.006 -0.052 0.291 34 G C -3.189 171.708 174.900 -0.004 0.000 1.460 34 G CA -0.076 45.021 45.100 -0.005 0.000 0.791 34 G HN -0.316 7.969 8.290 -0.008 0.000 0.505 35 D N -0.812 119.586 120.400 -0.003 0.000 2.375 35 D HA 0.328 4.967 4.640 -0.003 0.000 0.259 35 D C -1.021 175.278 176.300 -0.002 0.000 1.235 35 D CA -2.681 51.318 54.000 -0.002 0.000 0.924 35 D CB 0.667 41.466 40.800 -0.001 0.000 1.143 35 D HN -0.068 8.301 8.370 -0.002 0.000 0.529 36 P HA -0.010 4.408 4.420 -0.003 0.000 0.282 36 P C -1.931 175.366 177.300 -0.005 0.000 1.286 36 P CA -0.672 62.426 63.100 -0.003 0.000 0.777 36 P CB 2.156 33.855 31.700 -0.003 0.000 1.184 37 L N -1.563 119.656 121.223 -0.006 0.000 2.439 37 L HA 0.152 4.581 4.340 -0.009 -0.095 0.269 37 L C -0.490 176.374 176.870 -0.011 0.000 1.179 37 L CA -1.509 53.326 54.840 -0.009 0.000 0.828 37 L CB -0.201 41.852 42.059 -0.009 0.000 1.106 37 L HN 0.001 8.228 8.230 -0.005 0.000 0.467 38 P HA -0.028 4.487 4.420 -0.015 -0.104 0.272 38 P C -0.902 176.384 177.300 -0.024 0.000 1.240 38 P CA -1.020 62.068 63.100 -0.019 0.000 0.791 38 P CB 0.814 32.499 31.700 -0.024 0.000 0.978 39 V N 1.780 121.679 119.914 -0.024 0.000 2.320 39 V HA 0.006 4.115 4.120 -0.017 0.000 0.265 39 V C -0.252 175.814 176.094 -0.046 0.000 1.048 39 V CA -0.493 61.793 62.300 -0.023 0.000 0.865 39 V CB -0.117 31.699 31.823 -0.011 0.000 1.043 39 V HN 0.354 8.471 8.190 -0.022 0.059 0.474 40 I N 9.045 129.579 120.570 -0.060 0.000 2.775 40 I HA -0.168 4.049 4.170 -0.180 -0.155 0.290 40 I C -0.001 176.044 176.117 -0.120 0.000 1.203 40 I CA -0.013 61.210 61.300 -0.128 0.000 1.433 40 I CB -1.126 36.811 38.000 -0.105 0.000 1.354 40 I HN 0.090 8.276 8.210 -0.040 0.000 0.579 41 S N 4.842 120.396 115.700 -0.243 0.000 2.535 41 S HA 0.200 4.680 4.470 0.017 0.000 0.272 41 S C -1.816 172.651 174.600 -0.221 0.000 1.149 41 S CA -0.248 57.882 58.200 -0.116 0.000 0.888 41 S CB 3.356 66.546 63.200 -0.016 0.000 1.110 41 S HN -0.010 8.075 8.310 -0.375 0.000 0.463 42 W N 3.133 124.540 121.300 0.179 0.000 2.417 42 W HA 0.312 5.294 4.660 0.248 -0.173 0.315 42 W C -1.492 175.216 176.519 0.316 0.000 1.045 42 W CA -1.265 56.250 57.345 0.284 0.000 1.221 42 W CB 1.498 31.199 29.460 0.402 0.000 1.309 42 W HN 0.425 8.849 8.180 0.406 0.000 0.453 43 L N 2.262 123.742 121.223 0.429 0.000 2.298 43 L HA 0.535 5.244 4.340 0.322 -0.176 0.284 43 L C -0.480 176.504 176.870 0.190 0.000 1.013 43 L CA -1.449 53.559 54.840 0.280 0.000 0.824 43 L CB 1.774 43.914 42.059 0.134 0.000 1.221 43 L HN -0.139 8.325 8.230 0.390 0.000 0.418 44 K N 5.633 126.112 120.400 0.133 0.000 2.250 44 K HA -0.001 4.270 4.320 -0.313 -0.139 0.280 44 K C -0.084 176.543 176.600 0.046 0.000 1.098 44 K CA -0.534 55.680 56.287 -0.121 0.000 0.916 44 K CB 0.170 32.465 32.500 -0.341 0.000 1.209 44 K HN 0.448 8.858 8.250 0.267 0.000 0.461 45 E N 4.224 124.411 120.200 -0.022 0.000 2.586 45 E HA -0.369 3.971 4.350 -0.017 0.000 0.259 45 E C -0.633 175.951 176.600 -0.027 0.000 1.107 45 E CA 1.013 57.435 56.400 0.038 0.000 0.754 45 E CB -1.362 28.414 29.700 0.126 0.000 1.335 45 E HN 0.373 8.675 8.360 -0.097 0.000 0.411 46 G N -5.369 103.359 108.800 -0.120 0.000 2.248 46 G HA2 -0.452 3.382 3.960 -0.210 0.000 0.252 46 G HA3 -0.452 3.222 3.960 -0.476 0.000 0.252 46 G C -1.586 172.892 174.900 -0.704 0.000 1.085 46 G CA 0.259 45.140 45.100 -0.365 0.000 0.845 46 G HN 0.315 8.560 8.290 -0.036 0.023 0.494 47 F N -3.458 116.523 119.950 0.051 0.000 2.619 47 F HA 0.303 4.869 4.527 0.066 0.000 0.308 47 F C -0.833 175.051 175.800 0.141 0.000 1.097 47 F CA -2.141 55.904 58.000 0.076 0.000 0.953 47 F CB 3.208 42.244 39.000 0.060 0.000 1.287 47 F HN -0.624 7.815 8.300 0.105 -0.076 0.446 48 T N 3.510 118.263 114.554 0.333 0.000 2.905 48 T HA -0.240 4.260 4.350 0.251 0.000 0.299 48 T C -1.213 173.712 174.700 0.374 0.000 1.024 48 T CA 1.861 64.128 62.100 0.279 0.000 1.151 48 T CB 0.204 69.188 68.868 0.193 0.000 0.987 48 T HN 0.134 8.575 8.240 0.335 0.000 0.535 49 F N 7.851 127.920 119.950 0.199 0.000 2.672 49 F HA 0.390 5.049 4.527 0.153 -0.040 0.311 49 F C -2.799 173.148 175.800 0.245 0.000 1.113 49 F CA -2.021 56.101 58.000 0.204 0.000 0.996 49 F CB 2.821 41.958 39.000 0.228 0.000 1.286 49 F HN -0.406 8.127 8.300 0.389 0.000 0.441 50 P HA -0.054 2.889 4.420 -2.462 0.000 0.219 50 P C 0.317 177.419 177.300 -0.331 0.000 1.150 50 P CA 1.596 63.986 63.100 -1.183 0.000 0.814 50 P CB 0.570 31.686 31.700 -0.974 0.000 0.787 51 G N -0.874 107.845 108.800 -0.133 0.000 5.059 51 G HA2 -0.371 3.591 3.960 0.003 0.000 0.336 51 G HA3 -0.371 3.601 3.960 0.021 0.000 0.336 51 G C -0.062 174.810 174.900 -0.048 0.000 1.364 51 G CA 0.821 45.904 45.100 -0.028 0.000 1.020 51 G HN 0.011 8.229 8.290 -0.119 0.000 0.807 52 R N 5.298 125.771 120.500 -0.046 0.000 2.587 52 R HA 0.377 4.694 4.340 -0.038 0.000 0.283 52 R C -2.232 174.036 176.300 -0.053 0.000 1.472 52 R CA -0.957 55.121 56.100 -0.037 0.000 1.578 52 R CB 0.105 30.401 30.300 -0.007 0.000 1.130 52 R HN -0.192 8.034 8.270 -0.033 0.025 0.602 53 D N 4.027 124.372 120.400 -0.091 0.000 2.890 53 D HA 0.329 4.940 4.640 -0.049 0.000 0.233 53 D C -1.724 174.528 176.300 -0.081 0.000 1.306 53 D CA -2.031 51.916 54.000 -0.089 0.000 0.929 53 D CB 2.861 43.573 40.800 -0.148 0.000 1.512 53 D HN -0.390 7.917 8.370 -0.105 0.000 0.568 54 P HA -0.027 4.369 4.420 -0.041 0.000 0.215 54 P C 0.417 177.691 177.300 -0.043 0.000 1.157 54 P CA 1.346 64.422 63.100 -0.040 0.000 0.859 54 P CB 0.799 32.485 31.700 -0.024 0.000 0.786 55 R N -1.832 118.647 120.500 -0.035 0.000 2.073 55 R HA -0.159 4.166 4.340 -0.026 0.000 0.234 55 R C 0.527 176.797 176.300 -0.049 0.000 1.134 55 R CA 1.032 57.115 56.100 -0.029 0.000 0.952 55 R CB -0.171 30.125 30.300 -0.007 0.000 0.850 55 R HN -0.018 8.236 8.270 -0.027 0.000 0.433 56 A N -1.552 121.221 122.820 -0.078 0.000 2.388 56 A HA 0.385 4.833 4.320 -0.097 -0.187 0.257 56 A C -0.757 176.731 177.584 -0.160 0.000 1.095 56 A CA -0.258 51.696 52.037 -0.138 0.000 0.791 56 A CB 0.757 19.599 19.000 -0.264 0.000 1.029 56 A HN -0.509 7.596 8.150 -0.075 0.000 0.489 57 T N 0.282 114.744 114.554 -0.154 0.000 2.733 57 T HA 0.177 4.456 4.350 -0.119 0.000 0.312 57 T C -2.151 172.489 174.700 -0.100 0.000 1.590 57 T CA -0.639 61.392 62.100 -0.114 0.000 1.005 57 T CB 2.032 70.856 68.868 -0.073 0.000 1.528 57 T HN -0.141 8.003 8.240 -0.160 0.000 0.496 58 I N 1.296 121.841 120.570 -0.041 0.000 2.545 58 I HA 0.476 4.875 4.170 -0.018 -0.240 0.292 58 I C -0.751 175.377 176.117 0.019 0.000 1.040 58 I CA -1.691 59.615 61.300 0.010 0.000 1.068 58 I CB 3.128 41.193 38.000 0.108 0.000 1.251 58 I HN 0.002 8.193 8.210 -0.032 0.000 0.424 59 Q N 3.695 123.509 119.800 0.024 0.000 2.249 59 Q HA 0.218 4.562 4.340 0.007 0.000 0.226 59 Q C 0.796 176.814 176.000 0.031 0.000 0.983 59 Q CA -1.672 54.141 55.803 0.017 0.000 0.930 59 Q CB 1.244 29.986 28.738 0.006 0.000 1.193 59 Q HN -0.005 8.174 8.270 0.028 0.107 0.508 60 E N -0.878 119.333 120.200 0.018 0.000 2.219 60 E HA -0.328 4.034 4.350 0.020 0.000 0.198 60 E C 0.740 177.353 176.600 0.022 0.000 0.998 60 E CA 2.423 58.834 56.400 0.018 0.000 0.818 60 E CB -0.264 29.441 29.700 0.009 0.000 0.741 60 E HN 0.509 8.876 8.360 0.011 0.000 0.477 61 Q N 0.083 119.898 119.800 0.024 0.000 2.579 61 Q HA 0.082 4.431 4.340 0.015 0.000 0.344 61 Q C -0.076 175.956 176.000 0.054 0.000 0.997 61 Q CA -0.875 54.943 55.803 0.024 0.000 0.991 61 Q CB -0.834 27.912 28.738 0.012 0.000 1.279 61 Q HN -0.062 8.184 8.270 0.021 0.037 0.420 62 G N 1.074 109.922 108.800 0.079 0.000 2.441 62 G HA2 -0.436 3.640 3.960 0.194 0.000 0.298 62 G HA3 -0.436 3.595 3.960 0.118 0.000 0.298 62 G C -1.165 173.891 174.900 0.260 0.000 0.949 62 G CA 0.918 46.116 45.100 0.162 0.000 1.072 62 G HN -0.087 8.148 8.290 0.061 0.091 0.512 63 T N 2.304 116.952 114.554 0.157 0.000 2.781 63 T HA 0.041 4.637 4.350 0.139 -0.163 0.305 63 T C -0.620 174.065 174.700 -0.025 0.000 1.001 63 T CA -0.389 61.762 62.100 0.086 0.000 0.950 63 T CB 1.237 70.116 68.868 0.018 0.000 0.955 63 T HN -0.784 7.516 8.240 0.106 0.004 0.471 64 L N 9.211 130.304 121.223 -0.217 0.000 2.385 64 L HA 0.194 4.505 4.340 -0.351 -0.182 0.281 64 L C -2.060 174.588 176.870 -0.370 0.000 1.106 64 L CA -0.476 54.050 54.840 -0.522 0.000 0.856 64 L CB 0.620 41.822 42.059 -1.429 0.000 1.186 64 L HN 0.034 8.159 8.230 -0.175 0.000 0.453 65 Q N 7.995 127.660 119.800 -0.226 0.000 2.333 65 Q HA 0.873 5.363 4.340 -0.167 -0.250 0.265 65 Q C -1.460 174.468 176.000 -0.120 0.000 0.989 65 Q CA -1.850 53.861 55.803 -0.154 0.000 0.842 65 Q CB 3.195 31.875 28.738 -0.098 0.000 1.262 65 Q HN 0.566 8.720 8.270 -0.194 0.000 0.451 66 I N 7.350 127.864 120.570 -0.093 0.000 2.418 66 I HA 0.344 4.496 4.170 -0.029 0.000 0.287 66 I C -1.175 174.932 176.117 -0.018 0.000 1.008 66 I CA -1.026 60.256 61.300 -0.030 0.000 1.104 66 I CB 2.504 40.528 38.000 0.040 0.000 1.264 66 I HN 0.327 8.471 8.210 -0.111 0.000 0.438 67 K N 5.826 126.220 120.400 -0.010 0.000 2.123 67 K HA 0.328 4.788 4.320 -0.011 -0.145 0.248 67 K C -0.069 176.535 176.600 0.007 0.000 0.969 67 K CA -1.102 55.181 56.287 -0.007 0.000 0.882 67 K CB 1.562 34.055 32.500 -0.012 0.000 1.080 67 K HN 0.384 8.627 8.250 -0.012 0.000 0.441 68 N N -0.336 118.367 118.700 0.005 0.000 2.756 68 N HA -0.454 4.291 4.740 0.007 0.000 0.248 68 N C -0.311 175.211 175.510 0.019 0.000 1.062 68 N CA 0.408 53.464 53.050 0.010 0.000 0.696 68 N CB -0.471 38.022 38.487 0.010 0.000 0.946 68 N HN 0.170 8.550 8.380 0.000 0.000 0.548 69 L N -3.212 118.023 121.223 0.020 0.000 2.453 69 L HA -0.156 4.344 4.340 0.043 -0.134 0.283 69 L C 0.736 177.620 176.870 0.025 0.000 1.284 69 L CA 1.883 56.740 54.840 0.029 0.000 0.822 69 L CB 0.034 42.107 42.059 0.023 0.000 1.081 69 L HN -0.765 7.472 8.230 0.013 0.000 0.562 70 R N -2.661 117.854 120.500 0.026 0.000 2.604 70 R HA 0.178 4.526 4.340 0.014 0.000 0.270 70 R C 0.462 176.769 176.300 0.012 0.000 1.052 70 R CA -0.955 55.155 56.100 0.017 0.000 0.902 70 R CB 3.239 33.549 30.300 0.018 0.000 1.233 70 R HN -0.445 7.925 8.270 0.033 -0.080 0.455 71 I N 2.418 122.992 120.570 0.007 0.000 2.502 71 I HA -0.359 3.814 4.170 0.005 0.000 0.258 71 I C 1.787 177.902 176.117 -0.003 0.000 1.172 71 I CA 2.586 63.888 61.300 0.003 0.000 1.430 71 I CB -0.475 37.526 38.000 0.002 0.000 1.086 71 I HN 0.593 8.807 8.210 0.007 0.000 0.440 72 S N -2.614 113.083 115.700 -0.005 0.000 2.446 72 S HA -0.174 4.284 4.470 -0.019 0.000 0.225 72 S C 0.789 175.372 174.600 -0.028 0.000 1.016 72 S CA 1.801 59.992 58.200 -0.015 0.000 0.943 72 S CB -0.017 63.175 63.200 -0.012 0.000 0.786 72 S HN -0.182 8.071 8.310 0.000 0.057 0.508 73 D N 0.474 120.865 120.400 -0.015 0.000 2.149 73 D HA -0.173 4.438 4.640 -0.049 0.000 0.198 73 D C 0.586 176.846 176.300 -0.067 0.000 0.990 73 D CA 2.182 56.165 54.000 -0.028 0.000 0.839 73 D CB 0.254 41.070 40.800 0.028 0.000 0.948 73 D HN -0.191 8.051 8.370 0.001 0.128 0.460 74 T N 1.946 116.481 114.554 -0.033 0.000 2.656 74 T HA -0.432 4.123 4.350 -0.004 -0.208 0.258 74 T C -0.417 174.223 174.700 -0.100 0.000 1.020 74 T CA 2.635 64.713 62.100 -0.036 0.000 1.191 74 T CB -0.236 68.624 68.868 -0.015 0.000 1.004 74 T HN -0.698 7.517 8.240 -0.013 0.017 0.498 75 G N 4.998 113.701 108.800 -0.163 0.000 2.634 75 G HA2 0.133 4.006 3.960 -0.144 0.000 0.309 75 G HA3 0.133 3.888 3.960 -0.342 0.000 0.309 75 G C -2.675 172.080 174.900 -0.242 0.000 1.299 75 G CA -0.210 44.749 45.100 -0.235 0.000 0.798 75 G HN -0.498 7.718 8.290 -0.124 0.000 0.490 76 T N 2.503 116.916 114.554 -0.234 0.000 2.753 76 T HA 0.347 4.790 4.350 -0.029 -0.111 0.297 76 T C -1.158 173.457 174.700 -0.141 0.000 0.981 76 T CA 0.273 62.305 62.100 -0.114 0.000 0.956 76 T CB 0.007 68.849 68.868 -0.043 0.000 0.936 76 T HN -0.087 8.018 8.240 -0.226 0.000 0.463 77 Y N 8.023 128.388 120.300 0.109 0.000 2.308 77 Y HA 0.074 4.877 4.550 0.195 -0.136 0.329 77 Y C -0.634 175.422 175.900 0.259 0.000 1.111 77 Y CA -0.278 57.958 58.100 0.226 0.000 1.179 77 Y CB 1.638 40.289 38.460 0.319 0.000 1.201 77 Y HN 0.678 9.094 8.280 0.227 0.000 0.483 78 T N 4.725 119.529 114.554 0.417 0.000 2.963 78 T HA 0.301 4.950 4.350 0.228 -0.162 0.328 78 T C -1.308 173.427 174.700 0.058 0.000 1.048 78 T CA -0.707 61.523 62.100 0.217 0.000 1.033 78 T CB 0.798 69.735 68.868 0.115 0.000 1.010 78 T HN -0.121 8.415 8.240 0.493 0.000 0.469 79 c N 9.633 128.151 118.600 -0.138 0.000 2.345 79 c HA 0.204 4.447 4.570 -0.928 -0.230 0.349 79 c C -0.167 173.765 174.090 -0.263 0.000 1.130 79 c CA -0.912 55.064 56.329 -0.588 0.000 1.574 79 c CB -1.612 40.379 42.510 -0.865 0.000 2.108 79 c HN 0.742 8.996 8.230 0.040 0.000 0.516 80 V N 9.920 129.706 119.914 -0.214 0.000 2.498 80 V HA 0.245 4.497 4.120 -0.058 -0.167 0.279 80 V C -1.631 174.394 176.094 -0.116 0.000 1.048 80 V CA -0.479 61.759 62.300 -0.104 0.000 0.967 80 V CB 1.432 33.222 31.823 -0.055 0.000 0.988 80 V HN 0.793 8.737 8.190 -0.246 0.098 0.473 81 A N 7.760 130.539 122.820 -0.068 0.000 2.842 81 A HA 0.537 4.900 4.320 -0.073 -0.086 0.339 81 A C -0.782 176.784 177.584 -0.029 0.000 1.177 81 A CA -1.598 50.404 52.037 -0.058 0.000 0.797 81 A CB 1.097 20.063 19.000 -0.056 0.000 1.094 81 A HN 0.895 8.907 8.150 -0.040 0.114 0.474 82 T N 5.299 119.837 114.554 -0.026 0.000 2.832 82 T HA 0.115 4.457 4.350 -0.012 0.000 0.296 82 T C -0.466 174.227 174.700 -0.012 0.000 0.968 82 T CA 1.566 63.657 62.100 -0.015 0.000 1.107 82 T CB 0.916 69.777 68.868 -0.012 0.000 0.916 82 T HN -0.333 7.888 8.240 -0.032 0.000 0.517 83 S N 5.842 121.537 115.700 -0.008 0.000 2.569 83 S HA 0.412 4.878 4.470 -0.007 0.000 0.280 83 S C 0.005 174.603 174.600 -0.004 0.000 1.111 83 S CA -1.404 56.792 58.200 -0.006 0.000 0.887 83 S CB 2.660 65.856 63.200 -0.006 0.000 1.095 83 S HN 0.215 8.521 8.310 -0.007 0.000 0.476 84 S N 1.687 117.385 115.700 -0.003 0.000 2.421 84 S HA -0.260 4.209 4.470 -0.002 0.000 0.239 84 S C 1.111 175.710 174.600 -0.002 0.000 1.054 84 S CA 2.487 60.685 58.200 -0.002 0.000 1.035 84 S CB -0.077 63.122 63.200 -0.002 0.000 0.840 84 S HN 0.552 8.860 8.310 -0.003 0.000 0.475 85 S N -0.204 115.495 115.700 -0.002 0.000 2.343 85 S HA -0.054 4.415 4.470 -0.001 0.000 0.212 85 S C 0.368 174.967 174.600 -0.001 0.000 1.033 85 S CA 2.203 60.402 58.200 -0.001 0.000 1.004 85 S CB 0.686 63.886 63.200 -0.000 0.000 0.977 85 S HN 0.128 8.404 8.310 -0.002 0.033 0.427 86 G N -1.585 107.214 108.800 -0.001 0.000 3.187 86 G HA2 0.254 4.212 3.960 -0.003 0.000 0.175 86 G HA3 0.254 4.213 3.960 -0.001 0.000 0.175 86 G C -3.115 171.783 174.900 -0.003 0.000 1.112 86 G CA 0.016 45.115 45.100 -0.002 0.000 0.821 86 G HN -0.635 7.654 8.290 -0.001 0.000 0.636 87 E N -1.383 118.815 120.200 -0.002 0.000 2.392 87 E HA 0.210 4.557 4.350 -0.005 0.000 0.279 87 E C -1.963 174.638 176.600 0.001 0.000 0.964 87 E CA -1.119 55.278 56.400 -0.004 0.000 0.777 87 E CB 2.957 32.653 29.700 -0.007 0.000 1.249 87 E HN -0.119 8.240 8.360 -0.002 0.000 0.449 88 T N 2.202 116.758 114.554 0.004 0.000 2.821 88 T HA 0.250 4.607 4.350 0.011 0.000 0.306 88 T C -2.489 172.225 174.700 0.023 0.000 1.313 88 T CA -1.387 60.725 62.100 0.019 0.000 1.012 88 T CB 0.498 69.393 68.868 0.045 0.000 1.298 88 T HN -0.146 8.092 8.240 -0.002 0.000 0.502 89 S N 2.486 118.213 115.700 0.045 0.000 2.547 89 S HA 0.627 5.357 4.470 0.051 -0.230 0.270 89 S C -1.713 172.966 174.600 0.131 0.000 1.150 89 S CA -0.684 57.551 58.200 0.059 0.000 0.850 89 S CB 2.989 66.198 63.200 0.013 0.000 1.118 89 S HN 0.179 8.515 8.310 0.042 0.000 0.461 90 W N 1.816 123.076 121.300 -0.066 0.000 2.630 90 W HA 0.209 4.857 4.660 -0.020 0.000 0.365 90 W C -1.748 174.776 176.519 0.009 0.000 1.270 90 W CA -0.661 56.667 57.345 -0.029 0.000 1.291 90 W CB 3.558 32.996 29.460 -0.037 0.000 1.440 90 W HN -0.172 8.130 8.180 0.203 0.000 0.652 91 S N -0.376 115.296 115.700 -0.046 0.000 2.614 91 S HA 0.448 4.991 4.470 0.123 0.000 0.288 91 S C -2.119 172.605 174.600 0.207 0.000 1.137 91 S CA -0.570 57.657 58.200 0.044 0.000 0.992 91 S CB 2.176 65.308 63.200 -0.113 0.000 1.026 91 S HN 0.130 8.064 8.310 -0.626 0.000 0.486 92 A N 2.505 125.482 122.820 0.261 0.000 2.594 92 A HA 0.467 5.055 4.320 0.215 -0.139 0.296 92 A C -2.874 174.858 177.584 0.246 0.000 1.061 92 A CA -0.037 52.166 52.037 0.276 0.000 0.689 92 A CB 3.420 22.642 19.000 0.371 0.000 1.280 92 A HN 0.084 8.381 8.150 0.244 0.000 0.406 93 V N 1.116 121.140 119.914 0.184 0.000 2.540 93 V HA 0.617 4.985 4.120 0.159 -0.153 0.302 93 V C -1.463 174.723 176.094 0.154 0.000 1.035 93 V CA -1.872 60.517 62.300 0.147 0.000 0.873 93 V CB 3.322 35.190 31.823 0.075 0.000 0.992 93 V HN -0.074 8.441 8.190 0.162 -0.228 0.428 94 L N 7.987 129.321 121.223 0.186 0.000 2.288 94 L HA 0.440 5.002 4.340 0.120 -0.150 0.283 94 L C -2.049 174.872 176.870 0.086 0.000 1.072 94 L CA -1.492 53.440 54.840 0.153 0.000 0.862 94 L CB 1.200 43.400 42.059 0.237 0.000 1.245 94 L HN -0.163 8.189 8.230 0.204 0.000 0.432 95 D N 7.968 128.404 120.400 0.059 0.000 2.338 95 D HA 0.092 4.750 4.640 0.029 0.000 0.255 95 D C -1.420 174.898 176.300 0.031 0.000 1.237 95 D CA 0.878 54.900 54.000 0.036 0.000 0.883 95 D CB 1.032 41.850 40.800 0.030 0.000 1.087 95 D HN -0.290 8.117 8.370 0.063 0.000 0.485 96 V N 6.016 125.945 119.914 0.025 0.000 2.364 96 V HA 0.289 4.608 4.120 0.022 -0.186 0.272 96 V C 0.039 176.141 176.094 0.013 0.000 1.036 96 V CA -0.540 61.773 62.300 0.020 0.000 0.880 96 V CB 0.218 32.053 31.823 0.021 0.000 0.991 96 V HN 0.542 8.745 8.190 0.021 0.000 0.460 97 T N 5.067 119.629 114.554 0.012 0.000 2.942 97 T HA 0.400 4.755 4.350 0.008 0.000 0.289 97 T C 0.221 174.925 174.700 0.007 0.000 1.044 97 T CA -2.666 59.440 62.100 0.009 0.000 1.023 97 T CB 2.894 71.767 68.868 0.009 0.000 1.123 97 T HN 0.559 8.807 8.240 0.013 0.000 0.512 98 E N 1.033 121.236 120.200 0.006 0.000 2.086 98 E HA -0.059 4.294 4.350 0.005 0.000 0.190 98 E C 0.351 176.954 176.600 0.004 0.000 0.975 98 E CA 2.138 58.541 56.400 0.005 0.000 0.813 98 E CB 0.018 29.720 29.700 0.004 0.000 0.768 98 E HN 0.381 8.745 8.360 0.005 0.000 0.457 99 S N -1.875 113.828 115.700 0.005 0.000 2.525 99 S HA 0.148 4.620 4.470 0.004 0.000 0.242 99 S C -0.093 174.510 174.600 0.005 0.000 1.164 99 S CA -0.376 57.826 58.200 0.004 0.000 1.154 99 S CB 0.192 63.394 63.200 0.004 0.000 0.875 99 S HN -0.341 7.972 8.310 0.005 0.000 0.482 100 G N 0.000 108.804 108.800 0.006 0.000 5.446 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 100 G CA 0.000 45.104 45.100 0.007 0.000 0.502 100 G HN 0.000 8.229 8.290 0.006 0.065 0.925