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 1wf1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMSL KLQASNVTNK NDPKSINSRV FIGNLNTALV KKSDVETIFS DATA SEQUENCE KYGRVAGCSV HKGYAFVQYS NERHARAAVL GENGRVLAGQ TLDINMAGEP DATA SEQUENCE KPDRSGPSSG 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.900 174.900 0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 0.000 0.000 0.502 2 S N -0.440 115.260 115.700 0.000 0.000 2.569 2 S HA 0.813 5.284 4.470 0.000 0.000 0.280 2 S C -1.376 173.224 174.600 0.000 0.000 1.111 2 S CA -0.533 57.667 58.200 0.000 0.000 0.887 2 S CB 1.848 65.049 63.200 0.000 0.000 1.095 2 S HN 0.526 8.836 8.310 0.000 0.000 0.476 3 S N 1.130 116.830 115.700 0.000 0.000 2.572 3 S HA 0.626 5.096 4.470 0.000 0.000 0.274 3 S C -1.202 173.399 174.600 0.000 0.000 1.150 3 S CA -0.240 57.960 58.200 0.000 0.000 0.944 3 S CB 1.086 64.286 63.200 0.000 0.000 1.071 3 S HN 0.394 8.704 8.310 0.000 0.000 0.479 4 G N 2.286 111.086 108.800 -0.000 0.000 2.531 4 G HA2 0.256 4.216 3.960 -0.000 0.000 0.313 4 G HA3 0.256 4.216 3.960 -0.000 0.000 0.313 4 G C -0.949 173.951 174.900 -0.000 0.000 1.238 4 G CA -0.460 44.640 45.100 -0.000 0.000 0.994 4 G HN 0.005 8.295 8.290 -0.000 0.000 0.493 5 S N -0.469 115.231 115.700 -0.000 0.000 2.523 5 S HA 0.151 4.621 4.470 0.000 0.000 0.275 5 S C -0.017 174.583 174.600 -0.000 0.000 1.281 5 S CA 0.419 58.619 58.200 -0.000 0.000 1.050 5 S CB 0.657 63.857 63.200 -0.000 0.000 0.937 5 S HN 0.025 8.335 8.310 -0.000 0.000 0.492 6 S N 4.497 120.197 115.700 -0.000 0.000 2.979 6 S HA 0.067 4.536 4.470 -0.001 0.000 0.243 6 S C -0.239 174.361 174.600 -0.001 0.000 1.036 6 S CA -0.064 58.136 58.200 -0.001 0.000 0.846 6 S CB 0.624 63.823 63.200 -0.001 0.000 0.806 6 S HN 0.287 8.597 8.310 -0.000 0.000 0.568 7 G N 1.606 110.405 108.800 -0.000 0.000 2.368 7 G HA2 0.250 4.210 3.960 -0.001 0.000 0.320 7 G HA3 0.250 4.210 3.960 -0.000 0.000 0.320 7 G C -1.274 173.626 174.900 0.000 0.000 1.158 7 G CA -0.404 44.696 45.100 -0.000 0.000 0.912 7 G HN -0.250 8.040 8.290 0.000 0.000 0.456 8 M N 1.094 120.694 119.600 -0.000 0.000 1.486 8 M HA 0.037 4.518 4.480 0.000 0.000 0.169 8 M C -0.904 175.396 176.300 -0.000 0.000 1.166 8 M CA 0.318 55.618 55.300 0.000 0.000 0.714 8 M CB 0.871 33.471 32.600 0.000 0.000 1.637 8 M HN 0.244 8.534 8.290 -0.000 0.000 0.625 9 S N 4.282 119.982 115.700 -0.001 0.000 2.563 9 S HA -0.162 4.308 4.470 -0.001 0.000 0.294 9 S C -0.114 174.485 174.600 -0.001 0.000 1.279 9 S CA 1.318 59.517 58.200 -0.001 0.000 1.069 9 S CB 0.498 63.698 63.200 -0.001 0.000 0.828 9 S HN -0.038 8.271 8.310 -0.001 0.000 0.497 10 L N 3.361 124.584 121.223 -0.001 0.000 2.595 10 L HA 0.219 4.559 4.340 -0.001 0.000 0.259 10 L C -1.122 175.748 176.870 -0.000 0.000 1.033 10 L CA 0.892 55.732 54.840 -0.000 0.000 0.901 10 L CB 1.050 43.109 42.059 0.000 0.000 1.151 10 L HN 0.009 8.239 8.230 -0.001 0.000 0.453 11 K N 2.698 123.098 120.400 -0.001 0.000 2.203 11 K HA 0.188 4.507 4.320 -0.001 0.000 0.251 11 K C -0.894 175.706 176.600 -0.001 0.000 0.944 11 K CA -0.527 55.759 56.287 -0.001 0.000 0.829 11 K CB 1.058 33.557 32.500 -0.002 0.000 1.125 11 K HN -0.118 8.132 8.250 -0.001 0.000 0.430 12 L N 2.038 123.261 121.223 -0.001 0.000 2.276 12 L HA 0.004 4.344 4.340 -0.000 0.000 0.194 12 L C -0.063 176.806 176.870 -0.002 0.000 1.099 12 L CA 1.284 56.123 54.840 -0.001 0.000 0.800 12 L CB 0.145 42.204 42.059 0.000 0.000 0.994 12 L HN 0.300 8.529 8.230 -0.001 0.000 0.475 13 Q N -3.362 116.436 119.800 -0.003 0.000 1.215 13 Q HA -0.364 3.974 4.340 -0.004 0.000 0.087 13 Q C -0.605 175.392 176.000 -0.005 0.000 1.197 13 Q CA 0.269 56.069 55.803 -0.004 0.000 0.193 13 Q CB 0.133 28.868 28.738 -0.005 0.000 5.285 13 Q HN -0.291 7.978 8.270 -0.002 0.000 0.294 14 A N 0.502 123.318 122.820 -0.006 0.000 1.977 14 A HA -0.204 4.111 4.320 -0.008 0.000 0.256 14 A C -1.177 176.403 177.584 -0.007 0.000 1.365 14 A CA 1.936 53.968 52.037 -0.008 0.000 0.721 14 A CB -1.219 17.775 19.000 -0.010 0.000 1.192 14 A HN 0.545 8.691 8.150 -0.006 0.000 0.289 15 S N -0.462 115.235 115.700 -0.006 0.000 2.479 15 S HA 0.094 4.560 4.470 -0.005 0.000 0.169 15 S C -1.380 173.217 174.600 -0.005 0.000 1.181 15 S CA -0.453 57.744 58.200 -0.005 0.000 1.169 15 S CB 1.244 64.442 63.200 -0.004 0.000 1.384 15 S HN -0.217 8.089 8.310 -0.006 0.000 0.412 16 N N 3.080 121.776 118.700 -0.006 0.000 4.046 16 N HA 0.050 4.787 4.740 -0.005 0.000 0.217 16 N C -1.824 173.681 175.510 -0.007 0.000 1.317 16 N CA 0.253 53.299 53.050 -0.006 0.000 0.871 16 N CB 1.008 39.491 38.487 -0.006 0.000 1.461 16 N HN -0.121 8.254 8.380 -0.007 0.000 0.489 17 V N -0.118 119.792 119.914 -0.007 0.000 3.605 17 V HA -0.309 3.807 4.120 -0.006 0.000 0.515 17 V C -1.020 175.070 176.094 -0.008 0.000 0.682 17 V CA 0.339 62.634 62.300 -0.007 0.000 2.069 17 V CB 0.676 32.494 31.823 -0.008 0.000 2.488 17 V HN 0.142 8.329 8.190 -0.006 0.000 0.512 18 T N 0.958 115.507 114.554 -0.008 0.000 2.701 18 T HA -0.023 4.322 4.350 -0.008 0.000 0.303 18 T C -1.559 173.135 174.700 -0.010 0.000 1.030 18 T CA 0.155 62.250 62.100 -0.008 0.000 1.010 18 T CB 0.919 69.782 68.868 -0.008 0.000 1.007 18 T HN -0.124 8.112 8.240 -0.007 0.000 0.532 19 N N -1.686 117.007 118.700 -0.011 0.000 3.127 19 N HA -0.022 4.709 4.740 -0.014 0.000 0.239 19 N C -0.659 174.842 175.510 -0.015 0.000 1.407 19 N CA 0.485 53.527 53.050 -0.014 0.000 0.891 19 N CB 2.531 41.009 38.487 -0.016 0.000 1.447 19 N HN 0.069 8.442 8.380 -0.011 0.000 0.507 20 K N 1.136 121.526 120.400 -0.017 0.000 2.778 20 K HA 0.216 4.526 4.320 -0.016 0.000 0.238 20 K C -1.359 175.227 176.600 -0.023 0.000 1.233 20 K CA -0.263 56.012 56.287 -0.019 0.000 1.195 20 K CB -0.794 31.696 32.500 -0.018 0.000 1.743 20 K HN 0.216 8.455 8.250 -0.019 0.000 0.418 21 N N 1.004 119.691 118.700 -0.021 0.000 2.455 21 N HA 0.094 4.816 4.740 -0.030 0.000 0.278 21 N C -1.958 173.539 175.510 -0.021 0.000 1.291 21 N CA -0.564 52.471 53.050 -0.024 0.000 0.780 21 N CB 2.710 41.184 38.487 -0.023 0.000 1.520 21 N HN -0.486 7.834 8.380 -0.018 0.049 0.486 22 D N 1.086 121.472 120.400 -0.023 0.000 2.441 22 D HA 0.325 4.956 4.640 -0.016 0.000 0.231 22 D C -1.783 174.511 176.300 -0.009 0.000 1.073 22 D CA -2.601 51.387 54.000 -0.019 0.000 0.850 22 D CB 0.463 41.246 40.800 -0.028 0.000 1.062 22 D HN 0.165 8.519 8.370 -0.028 0.000 0.524 23 P HA -0.086 4.338 4.420 0.006 0.000 0.245 23 P C -0.566 176.739 177.300 0.008 0.000 1.212 23 P CA 0.289 63.391 63.100 0.003 0.000 0.774 23 P CB 0.225 31.927 31.700 0.002 0.000 0.999 24 K N 0.908 121.310 120.400 0.003 0.000 2.322 24 K HA 0.014 4.339 4.320 0.009 0.000 0.283 24 K C -0.411 176.197 176.600 0.013 0.000 1.042 24 K CA 0.567 56.858 56.287 0.006 0.000 0.958 24 K CB -0.422 32.077 32.500 -0.001 0.000 0.984 24 K HN -0.378 7.789 8.250 -0.003 0.082 0.473 25 S N -2.507 113.207 115.700 0.023 0.000 3.586 25 S HA -0.302 4.193 4.470 0.041 0.000 0.309 25 S C -0.776 173.860 174.600 0.059 0.000 1.195 25 S CA 1.162 59.385 58.200 0.038 0.000 0.895 25 S CB -0.683 62.534 63.200 0.028 0.000 0.983 25 S HN 0.400 8.723 8.310 0.021 0.000 0.563 26 I N -2.891 117.710 120.570 0.051 0.000 3.462 26 I HA -0.101 4.119 4.170 0.083 0.000 0.290 26 I C 1.055 177.211 176.117 0.065 0.000 1.236 26 I CA -0.826 60.511 61.300 0.061 0.000 1.418 26 I CB 0.157 38.181 38.000 0.041 0.000 1.102 26 I HN -0.643 7.569 8.210 0.037 0.021 0.441 27 N N 0.467 119.200 118.700 0.055 0.000 2.011 27 N HA -0.300 4.464 4.740 0.040 0.000 0.199 27 N C -0.350 175.205 175.510 0.074 0.000 1.047 27 N CA 2.475 55.556 53.050 0.051 0.000 0.863 27 N CB 0.211 38.723 38.487 0.041 0.000 1.056 27 N HN 0.270 8.679 8.380 0.047 0.000 0.427 28 S N -1.389 114.375 115.700 0.106 0.000 2.653 28 S HA 0.161 4.718 4.470 0.145 0.000 0.272 28 S C -1.946 172.796 174.600 0.236 0.000 1.221 28 S CA -0.079 58.223 58.200 0.170 0.000 1.149 28 S CB 0.620 63.935 63.200 0.192 0.000 1.029 28 S HN 0.127 8.497 8.310 0.100 0.000 0.481 29 R N 5.248 125.889 120.500 0.235 0.000 2.739 29 R HA 0.805 5.455 4.340 0.257 -0.155 0.271 29 R C -2.268 174.191 176.300 0.266 0.000 1.010 29 R CA -0.669 55.582 56.100 0.252 0.000 0.897 29 R CB 4.266 34.699 30.300 0.222 0.000 1.236 29 R HN 0.345 8.732 8.270 0.195 0.000 0.466 30 V N 1.258 121.331 119.914 0.264 0.000 2.789 30 V HA 0.385 4.749 4.120 0.202 -0.122 0.311 30 V C -2.135 174.017 176.094 0.096 0.000 1.073 30 V CA -1.202 61.228 62.300 0.216 0.000 0.921 30 V CB 4.387 36.389 31.823 0.299 0.000 1.009 30 V HN 0.949 9.183 8.190 0.244 0.102 0.426 31 F N 8.268 128.127 119.950 -0.152 0.000 2.325 31 F HA 0.489 4.470 4.527 -0.909 0.000 0.369 31 F C -2.224 173.408 175.800 -0.280 0.000 1.095 31 F CA -2.218 55.497 58.000 -0.474 0.000 1.082 31 F CB 2.084 40.837 39.000 -0.412 0.000 1.289 31 F HN 0.589 9.004 8.300 0.191 0.000 0.462 32 I N 8.338 128.475 120.570 -0.723 0.000 2.322 32 I HA 0.084 4.089 4.170 -0.275 0.000 0.292 32 I C -1.010 174.670 176.117 -0.728 0.000 1.060 32 I CA -0.115 60.893 61.300 -0.487 0.000 1.309 32 I CB -0.321 37.530 38.000 -0.249 0.000 1.415 32 I HN 1.165 8.847 8.210 -0.705 0.105 0.492 33 G N 5.774 114.222 108.800 -0.587 0.000 2.753 33 G HA2 0.177 3.878 3.960 -0.433 0.000 0.285 33 G HA3 0.177 3.955 3.960 -0.304 0.000 0.285 33 G C -0.511 174.326 174.900 -0.105 0.000 1.344 33 G CA -2.114 42.748 45.100 -0.397 0.000 1.050 33 G HN 0.584 8.538 8.290 -0.361 0.119 0.532 34 N N -3.712 114.982 118.700 -0.011 0.000 2.686 34 N HA -0.332 4.432 4.740 0.040 0.000 0.249 34 N C -1.298 174.217 175.510 0.008 0.000 1.082 34 N CA 1.038 54.100 53.050 0.019 0.000 0.725 34 N CB -0.695 37.806 38.487 0.023 0.000 1.009 34 N HN 0.273 8.668 8.380 0.024 0.000 0.545 35 L N -1.501 119.720 121.223 -0.003 0.000 2.257 35 L HA 0.217 4.558 4.340 0.002 0.000 0.290 35 L C -0.903 175.966 176.870 -0.002 0.000 1.044 35 L CA -1.392 53.442 54.840 -0.009 0.000 0.810 35 L CB 1.469 43.504 42.059 -0.040 0.000 1.193 35 L HN -0.641 7.570 8.230 -0.001 0.018 0.425 36 N N 5.931 124.633 118.700 0.003 0.000 2.184 36 N HA -0.355 4.391 4.740 0.009 0.000 0.190 36 N C -0.294 175.208 175.510 -0.013 0.000 1.011 36 N CA 1.769 54.820 53.050 0.002 0.000 0.867 36 N CB 0.100 38.589 38.487 0.003 0.000 0.993 36 N HN 0.612 8.996 8.380 0.007 0.000 0.433 37 T N -9.448 105.090 114.554 -0.027 0.000 4.107 37 T HA -0.321 3.998 4.350 -0.052 0.000 0.332 37 T C -0.984 173.691 174.700 -0.042 0.000 0.795 37 T CA 1.132 63.202 62.100 -0.049 0.000 1.900 37 T CB -1.240 67.578 68.868 -0.082 0.000 1.940 37 T HN -0.161 8.052 8.240 -0.021 0.014 0.832 38 A N -1.241 121.564 122.820 -0.024 0.000 2.055 38 A HA 0.085 4.389 4.320 -0.025 0.000 0.205 38 A C 0.139 177.713 177.584 -0.017 0.000 1.235 38 A CA 1.136 53.161 52.037 -0.020 0.000 0.822 38 A CB 0.277 19.270 19.000 -0.010 0.000 0.903 38 A HN 0.014 8.113 8.150 -0.017 0.042 0.473 39 L N -3.160 118.055 121.223 -0.013 0.000 2.624 39 L HA 0.239 4.572 4.340 -0.011 0.000 0.222 39 L C -0.747 176.117 176.870 -0.010 0.000 1.046 39 L CA 0.307 55.142 54.840 -0.009 0.000 0.872 39 L CB 0.227 42.284 42.059 -0.003 0.000 1.190 39 L HN -0.484 7.740 8.230 -0.011 0.000 0.487 40 V N 0.382 120.291 119.914 -0.009 0.000 2.521 40 V HA -0.189 3.932 4.120 0.002 0.000 0.286 40 V C -0.588 175.491 176.094 -0.026 0.000 1.034 40 V CA -0.509 61.787 62.300 -0.007 0.000 1.045 40 V CB -0.534 31.292 31.823 0.004 0.000 0.974 40 V HN -0.371 7.815 8.190 -0.008 0.000 0.480 41 K N 7.674 128.060 120.400 -0.024 0.000 2.416 41 K HA 0.269 4.558 4.320 -0.052 0.000 0.244 41 K C 0.667 177.237 176.600 -0.049 0.000 1.044 41 K CA -1.773 54.490 56.287 -0.039 0.000 0.972 41 K CB 1.794 34.276 32.500 -0.031 0.000 1.286 41 K HN 0.243 8.487 8.250 -0.011 0.000 0.500 42 K N 1.273 121.637 120.400 -0.061 0.000 2.137 42 K HA -0.129 4.138 4.320 -0.088 0.000 0.202 42 K C 2.071 178.642 176.600 -0.049 0.000 1.052 42 K CA 2.871 59.115 56.287 -0.072 0.000 0.961 42 K CB 0.053 32.502 32.500 -0.084 0.000 0.741 42 K HN 0.453 8.666 8.250 -0.062 0.000 0.452 43 S N -0.788 114.892 115.700 -0.034 0.000 2.399 43 S HA -0.281 4.178 4.470 -0.019 0.000 0.231 43 S C 1.497 176.097 174.600 -0.001 0.000 1.022 43 S CA 3.569 61.759 58.200 -0.017 0.000 0.983 43 S CB -0.370 62.821 63.200 -0.016 0.000 0.803 43 S HN 0.073 8.361 8.310 -0.037 0.000 0.480 44 D N 1.232 121.633 120.400 0.002 0.000 2.084 44 D HA -0.130 4.524 4.640 0.024 0.000 0.199 44 D C 2.099 178.432 176.300 0.055 0.000 0.981 44 D CA 2.895 56.909 54.000 0.023 0.000 0.841 44 D CB -0.233 40.579 40.800 0.020 0.000 0.997 44 D HN -0.220 8.135 8.370 -0.009 0.009 0.454 45 V N 0.651 120.591 119.914 0.043 0.000 2.527 45 V HA -0.532 3.710 4.120 0.204 0.000 0.255 45 V C 1.431 177.587 176.094 0.103 0.000 1.081 45 V CA 3.370 65.717 62.300 0.079 0.000 1.092 45 V CB 0.002 31.784 31.823 -0.068 0.000 0.673 45 V HN -0.432 7.764 8.190 0.010 0.000 0.470 46 E N -0.946 119.275 120.200 0.034 0.000 2.028 46 E HA -0.275 4.084 4.350 0.015 0.000 0.191 46 E C 2.305 178.976 176.600 0.118 0.000 0.988 46 E CA 3.618 60.044 56.400 0.045 0.000 0.799 46 E CB -0.541 29.162 29.700 0.004 0.000 0.755 46 E HN -0.158 8.077 8.360 0.006 0.129 0.447 47 T N 1.162 115.768 114.554 0.088 0.000 3.051 47 T HA -0.201 4.187 4.350 0.065 0.000 0.269 47 T C 1.932 176.685 174.700 0.089 0.000 1.127 47 T CA 3.425 65.569 62.100 0.072 0.000 1.107 47 T CB -0.592 68.300 68.868 0.039 0.000 0.898 47 T HN -0.212 7.990 8.240 0.063 0.075 0.517 48 I N 0.556 121.230 120.570 0.174 0.000 2.277 48 I HA -0.281 3.924 4.170 0.057 0.000 0.243 48 I C 1.407 177.632 176.117 0.181 0.000 1.094 48 I CA 3.580 64.991 61.300 0.185 0.000 1.393 48 I CB 0.293 38.468 38.000 0.292 0.000 1.078 48 I HN -0.390 7.841 8.210 0.209 0.104 0.417 49 F N -1.294 118.737 119.950 0.134 0.000 2.387 49 F HA 0.062 4.877 4.527 0.479 0.000 0.294 49 F C 2.129 178.096 175.800 0.278 0.000 1.093 49 F CA 0.842 59.061 58.000 0.365 0.000 1.420 49 F CB 0.137 39.390 39.000 0.421 0.000 1.086 49 F HN -0.055 8.711 8.300 0.776 0.000 0.531 50 S N 0.326 116.229 115.700 0.338 0.000 2.421 50 S HA -0.411 4.368 4.470 0.288 -0.137 0.239 50 S C 2.247 176.912 174.600 0.110 0.000 1.054 50 S CA 3.424 61.754 58.200 0.216 0.000 1.035 50 S CB -0.305 62.965 63.200 0.117 0.000 0.840 50 S HN 0.740 9.112 8.310 0.313 0.126 0.475 51 K N 1.092 121.456 120.400 -0.059 0.000 2.044 51 K HA -0.364 3.876 4.320 -0.133 0.000 0.210 51 K C 2.656 179.129 176.600 -0.211 0.000 1.049 51 K CA 2.829 58.979 56.287 -0.227 0.000 0.927 51 K CB -0.206 32.035 32.500 -0.431 0.000 0.713 51 K HN -0.451 7.724 8.250 -0.077 0.029 0.443 52 Y N -3.885 116.423 120.300 0.014 0.000 2.483 52 Y HA -0.331 4.134 4.550 -0.142 0.000 0.291 52 Y C -0.561 175.245 175.900 -0.156 0.000 1.143 52 Y CA 0.985 59.034 58.100 -0.085 0.000 1.289 52 Y CB 0.121 38.535 38.460 -0.077 0.000 0.983 52 Y HN 0.109 8.070 8.280 -0.369 0.098 0.556 53 G N -4.385 104.514 108.800 0.165 0.000 2.351 53 G HA2 -0.189 3.798 3.960 0.046 0.000 0.472 53 G HA3 -0.189 3.788 3.960 0.028 0.000 0.472 53 G C -1.934 173.202 174.900 0.393 0.000 1.570 53 G CA -0.896 44.299 45.100 0.158 0.000 0.921 53 G HN -0.560 7.644 8.290 0.220 0.218 0.674 54 R N 2.852 123.514 120.500 0.269 0.000 2.494 54 R HA -0.247 4.191 4.340 0.162 0.000 0.291 54 R C 0.174 176.607 176.300 0.221 0.000 0.953 54 R CA 1.149 57.373 56.100 0.206 0.000 1.098 54 R CB 0.194 30.582 30.300 0.145 0.000 0.911 54 R HN 0.208 8.602 8.270 0.207 0.000 0.407 55 V N 2.081 122.034 119.914 0.064 0.000 2.488 55 V HA 0.273 4.300 4.120 -0.281 -0.076 0.277 55 V C -0.950 175.103 176.094 -0.068 0.000 1.046 55 V CA -0.930 61.270 62.300 -0.167 0.000 0.986 55 V CB 1.322 32.941 31.823 -0.338 0.000 0.989 55 V HN 0.327 8.552 8.190 0.058 0.000 0.475 56 A N 7.291 130.080 122.820 -0.052 0.000 1.933 56 A HA -0.102 4.228 4.320 0.016 0.000 0.218 56 A C -0.285 177.281 177.584 -0.030 0.000 1.175 56 A CA 1.685 53.717 52.037 -0.008 0.000 0.628 56 A CB 0.312 19.323 19.000 0.019 0.000 0.814 56 A HN 0.655 8.668 8.150 -0.067 0.097 0.444 57 G N -5.154 103.607 108.800 -0.065 0.000 2.750 57 G HA2 0.163 4.097 3.960 -0.043 0.000 0.298 57 G HA3 0.163 4.105 3.960 -0.029 0.000 0.298 57 G C -3.113 171.745 174.900 -0.069 0.000 1.412 57 G CA 0.368 45.437 45.100 -0.050 0.000 1.078 57 G HN -0.793 7.419 8.290 -0.115 0.008 0.573 58 C N 4.146 123.408 119.300 -0.063 0.000 2.561 58 C HA 0.744 5.296 4.460 -0.055 -0.125 0.319 58 C C -1.629 173.346 174.990 -0.026 0.000 1.198 58 C CA -2.643 56.335 59.018 -0.066 0.000 1.665 58 C CB 2.334 30.001 27.740 -0.121 0.000 2.258 58 C HN 0.442 8.639 8.230 -0.055 0.000 0.493 59 S N 7.082 122.801 115.700 0.030 0.000 2.668 59 S HA 0.284 4.715 4.470 -0.065 0.000 0.277 59 S C -1.997 172.628 174.600 0.042 0.000 1.170 59 S CA -0.468 57.747 58.200 0.026 0.000 0.994 59 S CB 2.125 65.399 63.200 0.124 0.000 1.051 59 S HN 0.937 9.176 8.310 0.073 0.115 0.484 60 V N 7.061 126.893 119.914 -0.136 0.000 2.383 60 V HA 0.045 4.128 4.120 -0.062 0.000 0.275 60 V C -0.693 175.202 176.094 -0.331 0.000 1.036 60 V CA -0.743 61.466 62.300 -0.152 0.000 0.889 60 V CB 0.584 32.323 31.823 -0.141 0.000 0.985 60 V HN 0.449 8.528 8.190 -0.184 0.000 0.459 61 H N 8.496 127.412 119.070 -0.256 0.000 2.670 61 H HA 0.220 4.607 4.556 -0.282 0.000 0.361 61 H C -1.186 173.851 175.328 -0.485 0.000 1.169 61 H CA -1.800 53.973 56.048 -0.458 0.000 1.198 61 H CB 3.394 32.642 29.762 -0.857 0.000 1.700 61 H HN 1.010 9.117 8.280 -0.094 0.116 0.542 62 K N 1.771 122.019 120.400 -0.253 0.000 2.166 62 K HA -0.327 3.917 4.320 -0.127 0.000 0.273 62 K C 0.051 176.563 176.600 -0.147 0.000 1.095 62 K CA 0.408 56.603 56.287 -0.154 0.000 0.985 62 K CB -1.804 30.656 32.500 -0.066 0.000 1.172 62 K HN 0.386 8.532 8.250 -0.174 0.000 0.401 63 G N 4.027 112.763 108.800 -0.107 0.000 2.545 63 G HA2 -0.213 3.842 3.960 0.070 0.000 0.195 63 G HA3 -0.213 3.873 3.960 0.210 0.000 0.195 63 G C -2.142 172.854 174.900 0.159 0.000 1.009 63 G CA -0.075 45.071 45.100 0.077 0.000 0.703 63 G HN 0.692 8.913 8.290 -0.116 0.000 0.479 64 Y N -3.826 116.464 120.300 -0.018 0.000 2.750 64 Y HA 0.617 5.071 4.550 -0.230 -0.042 0.335 64 Y C -3.161 172.692 175.900 -0.078 0.000 1.252 64 Y CA -2.274 55.724 58.100 -0.169 0.000 1.064 64 Y CB 1.387 39.663 38.460 -0.307 0.000 1.321 64 Y HN -0.597 7.181 8.280 -0.550 0.172 0.451 65 A N -3.193 119.580 122.820 -0.078 0.000 2.549 65 A HA 0.745 5.295 4.320 0.189 -0.116 0.297 65 A C -2.948 174.560 177.584 -0.125 0.000 1.061 65 A CA -1.330 50.700 52.037 -0.012 0.000 0.690 65 A CB 3.604 22.530 19.000 -0.123 0.000 1.287 65 A HN 1.121 8.970 8.150 -0.279 0.134 0.402 66 F N -1.203 118.760 119.950 0.023 0.000 2.538 66 F HA 0.920 5.629 4.527 0.025 -0.167 0.325 66 F C -0.825 174.916 175.800 -0.099 0.000 1.066 66 F CA -1.531 56.483 58.000 0.023 0.000 0.946 66 F CB 4.595 43.675 39.000 0.133 0.000 1.199 66 F HN 1.162 9.577 8.300 0.413 0.133 0.473 67 V N 0.998 120.948 119.914 0.061 0.000 2.733 67 V HA 0.321 4.450 4.120 -0.154 -0.102 0.306 67 V C -2.079 173.950 176.094 -0.108 0.000 1.084 67 V CA -1.530 60.690 62.300 -0.133 0.000 0.905 67 V CB 3.682 35.330 31.823 -0.293 0.000 1.010 67 V HN 0.742 9.015 8.190 0.138 0.000 0.424 68 Q N 5.193 124.863 119.800 -0.217 0.000 2.309 68 Q HA 0.564 5.041 4.340 0.021 -0.125 0.264 68 Q C -1.454 174.358 176.000 -0.314 0.000 1.008 68 Q CA -1.986 53.741 55.803 -0.125 0.000 0.853 68 Q CB 3.733 32.461 28.738 -0.018 0.000 1.314 68 Q HN 0.754 8.777 8.270 -0.238 0.105 0.448 69 Y N 2.818 123.181 120.300 0.104 0.000 2.662 69 Y HA 0.332 4.959 4.550 0.128 0.000 0.335 69 Y C 0.493 176.425 175.900 0.053 0.000 1.066 69 Y CA -1.389 56.777 58.100 0.110 0.000 1.116 69 Y CB 3.998 42.547 38.460 0.148 0.000 1.308 69 Y HN 0.812 9.120 8.280 0.239 0.115 0.502 70 S N 0.628 116.455 115.700 0.211 0.000 2.404 70 S HA -0.117 4.392 4.470 0.064 0.000 0.223 70 S C 0.579 175.162 174.600 -0.029 0.000 1.040 70 S CA 1.067 59.301 58.200 0.056 0.000 0.957 70 S CB 0.722 63.934 63.200 0.021 0.000 0.826 70 S HN 0.502 8.987 8.310 0.291 0.000 0.491 71 N N 0.739 119.349 118.700 -0.150 0.000 2.443 71 N HA 0.119 4.787 4.740 -0.121 0.000 0.293 71 N C -0.846 174.629 175.510 -0.060 0.000 1.159 71 N CA -0.819 52.112 53.050 -0.198 0.000 0.904 71 N CB 2.306 40.498 38.487 -0.491 0.000 1.214 71 N HN -0.143 8.113 8.380 -0.205 0.000 0.513 72 E N 1.502 121.683 120.200 -0.032 0.000 2.347 72 E HA -0.211 4.160 4.350 0.034 0.000 0.196 72 E C 1.398 177.990 176.600 -0.014 0.000 1.008 72 E CA 2.384 58.785 56.400 0.002 0.000 0.852 72 E CB 0.154 29.858 29.700 0.006 0.000 0.783 72 E HN 0.621 8.956 8.360 -0.042 0.000 0.505 73 R N -2.245 118.249 120.500 -0.010 0.000 2.066 73 R HA -0.196 4.139 4.340 -0.008 0.000 0.224 73 R C 1.800 178.106 176.300 0.011 0.000 1.122 73 R CA 3.468 59.581 56.100 0.022 0.000 0.974 73 R CB -0.158 30.193 30.300 0.084 0.000 0.871 73 R HN -0.715 7.663 8.270 -0.029 -0.125 0.435 74 H N -1.663 117.293 119.070 -0.191 0.000 2.492 74 H HA -0.144 4.269 4.556 -0.239 0.000 0.296 74 H C 1.394 176.135 175.328 -0.977 0.000 1.095 74 H CA 1.997 57.815 56.048 -0.384 0.000 1.281 74 H CB -0.394 29.254 29.762 -0.190 0.000 1.374 74 H HN 0.131 8.499 8.280 0.146 0.000 0.545 75 A N -0.983 121.509 122.820 -0.548 0.000 1.844 75 A HA -0.256 3.452 4.320 -1.020 0.000 0.212 75 A C 1.310 178.721 177.584 -0.289 0.000 1.221 75 A CA 2.444 54.194 52.037 -0.477 0.000 0.607 75 A CB -0.268 18.744 19.000 0.021 0.000 0.878 75 A HN -0.428 7.435 8.150 -0.219 0.155 0.451 76 R N -1.136 119.268 120.500 -0.160 0.000 2.140 76 R HA -0.461 3.824 4.340 -0.091 0.000 0.250 76 R C 2.312 178.486 176.300 -0.210 0.000 1.150 76 R CA 3.273 59.297 56.100 -0.128 0.000 0.966 76 R CB -0.358 29.898 30.300 -0.072 0.000 0.869 76 R HN -0.606 7.599 8.270 -0.109 0.000 0.445 77 A N -2.119 120.551 122.820 -0.250 0.000 1.883 77 A HA -0.208 4.013 4.320 -0.165 0.000 0.217 77 A C 2.085 179.208 177.584 -0.767 0.000 1.186 77 A CA 3.061 54.931 52.037 -0.277 0.000 0.624 77 A CB -1.011 17.928 19.000 -0.103 0.000 0.822 77 A HN 0.479 8.500 8.150 -0.216 -0.000 0.444 78 A N -2.142 120.010 122.820 -1.113 0.000 2.014 78 A HA -0.261 1.464 4.320 -4.324 0.000 0.218 78 A C 2.237 179.381 177.584 -0.734 0.000 1.163 78 A CA 2.282 53.256 52.037 -1.772 0.000 0.652 78 A CB -0.727 17.917 19.000 -0.594 0.000 0.808 78 A HN -0.283 7.324 8.150 -0.764 0.085 0.449 79 V N 0.205 119.902 119.914 -0.362 0.000 2.216 79 V HA -0.602 3.498 4.120 -0.034 0.000 0.243 79 V C 1.692 177.692 176.094 -0.157 0.000 1.044 79 V CA 5.387 67.603 62.300 -0.140 0.000 0.995 79 V CB -0.150 31.633 31.823 -0.067 0.000 0.633 79 V HN 0.556 8.286 8.190 -0.352 0.248 0.446 80 L N -3.797 117.329 121.223 -0.163 0.000 2.072 80 L HA -0.246 4.052 4.340 -0.071 0.000 0.205 80 L C 2.123 178.920 176.870 -0.123 0.000 1.079 80 L CA 2.293 57.068 54.840 -0.108 0.000 0.752 80 L CB -0.751 41.263 42.059 -0.075 0.000 0.906 80 L HN 0.325 8.451 8.230 -0.173 0.000 0.436 81 G N -4.473 104.203 108.800 -0.205 0.000 2.503 81 G HA2 -0.272 3.714 3.960 0.045 0.000 0.221 81 G HA3 -0.272 3.786 3.960 -0.020 -0.110 0.221 81 G C 1.828 176.706 174.900 -0.036 0.000 1.131 81 G CA 1.654 46.717 45.100 -0.063 0.000 0.756 81 G HN 0.139 8.130 8.290 -0.313 0.111 0.572 82 E N 0.007 120.080 120.200 -0.212 0.000 2.110 82 E HA -0.062 4.223 4.350 -0.108 0.000 0.193 82 E C 0.040 176.599 176.600 -0.068 0.000 0.950 82 E CA -0.010 56.287 56.400 -0.172 0.000 0.840 82 E CB 0.759 30.217 29.700 -0.402 0.000 0.809 82 E HN -0.325 7.619 8.360 -0.363 0.198 0.465 83 N N 1.335 120.002 118.700 -0.055 0.000 2.142 83 N HA -0.520 4.229 4.740 0.015 0.000 0.282 83 N C 0.951 176.454 175.510 -0.011 0.000 1.342 83 N CA 2.112 55.156 53.050 -0.011 0.000 0.831 83 N CB -0.385 38.095 38.487 -0.011 0.000 1.083 83 N HN 0.244 8.460 8.380 -0.088 0.111 0.492 84 G N 6.343 115.146 108.800 0.004 0.000 2.278 84 G HA2 -0.381 3.583 3.960 0.007 0.000 0.210 84 G HA3 -0.381 3.578 3.960 -0.002 0.000 0.210 84 G C -0.843 174.060 174.900 0.006 0.000 1.000 84 G CA -0.328 44.774 45.100 0.004 0.000 0.635 84 G HN 0.080 8.378 8.290 0.013 0.000 0.495 85 R N 0.697 121.200 120.500 0.005 0.000 2.738 85 R HA 0.060 4.403 4.340 0.005 0.000 0.268 85 R C -1.323 174.988 176.300 0.018 0.000 1.062 85 R CA 0.388 56.494 56.100 0.009 0.000 1.158 85 R CB 1.750 32.054 30.300 0.007 0.000 1.046 85 R HN 0.242 8.337 8.270 0.001 0.175 0.493 86 V N 1.497 121.422 119.914 0.017 0.000 2.715 86 V HA 0.749 5.071 4.120 0.021 -0.189 0.310 86 V C -1.762 174.346 176.094 0.023 0.000 1.054 86 V CA -2.717 59.595 62.300 0.019 0.000 0.928 86 V CB 2.540 34.371 31.823 0.014 0.000 1.007 86 V HN 0.061 8.259 8.190 0.014 0.000 0.437 87 L N 7.523 128.761 121.223 0.025 0.000 2.541 87 L HA 0.340 4.694 4.340 0.024 0.000 0.266 87 L C -1.056 175.826 176.870 0.020 0.000 0.966 87 L CA 0.424 55.279 54.840 0.026 0.000 0.871 87 L CB 2.404 44.486 42.059 0.038 0.000 1.232 87 L HN 0.742 8.883 8.230 0.023 0.102 0.408 88 A N 3.744 126.573 122.820 0.016 0.000 3.526 88 A HA -0.223 4.104 4.320 0.011 0.000 0.254 88 A C -0.245 177.346 177.584 0.012 0.000 1.109 88 A CA 1.545 53.590 52.037 0.013 0.000 1.395 88 A CB -1.590 17.418 19.000 0.012 0.000 1.057 88 A HN 0.719 8.878 8.150 0.015 0.000 0.901 89 G N -5.038 103.770 108.800 0.013 0.000 2.480 89 G HA2 -0.226 3.741 3.960 0.011 0.000 0.193 89 G HA3 -0.226 3.741 3.960 0.011 0.000 0.193 89 G C -0.659 174.249 174.900 0.014 0.000 1.004 89 G CA -0.248 44.859 45.100 0.012 0.000 0.696 89 G HN 0.001 8.205 8.290 0.015 0.094 0.478 90 Q N 1.191 121.001 119.800 0.016 0.000 2.230 90 Q HA 0.184 4.534 4.340 0.017 0.000 0.248 90 Q C -0.840 175.172 176.000 0.019 0.000 0.915 90 Q CA -0.867 54.947 55.803 0.018 0.000 0.900 90 Q CB 1.836 30.586 28.738 0.020 0.000 1.229 90 Q HN -0.540 7.686 8.270 0.016 0.054 0.439 91 T N 5.076 119.642 114.554 0.019 0.000 2.776 91 T HA 0.013 4.520 4.350 0.019 -0.146 0.292 91 T C -0.129 174.585 174.700 0.023 0.000 0.921 91 T CA 0.248 62.360 62.100 0.020 0.000 1.038 91 T CB -0.419 68.459 68.868 0.017 0.000 0.910 91 T HN 0.286 8.537 8.240 0.019 0.000 0.536 92 L N 8.581 129.820 121.223 0.028 0.000 2.737 92 L HA -0.312 4.041 4.340 0.022 0.000 0.275 92 L C -0.962 175.925 176.870 0.029 0.000 1.179 92 L CA 0.630 55.490 54.840 0.032 0.000 0.970 92 L CB -0.676 41.419 42.059 0.060 0.000 1.268 92 L HN 0.405 8.569 8.230 0.029 0.084 0.485 93 D N 4.809 125.220 120.400 0.019 0.000 2.411 93 D HA 0.194 4.857 4.640 0.039 0.000 0.225 93 D C -0.920 175.400 176.300 0.033 0.000 1.156 93 D CA 0.054 54.075 54.000 0.036 0.000 0.874 93 D CB 0.612 41.446 40.800 0.056 0.000 1.034 93 D HN -0.258 8.116 8.370 0.007 0.000 0.502 94 I N 3.992 124.594 120.570 0.053 0.000 2.648 94 I HA 0.789 5.253 4.170 0.048 -0.265 0.304 94 I C -0.732 175.447 176.117 0.104 0.000 1.009 94 I CA -1.935 59.410 61.300 0.074 0.000 1.114 94 I CB 3.478 41.536 38.000 0.096 0.000 1.293 94 I HN -0.463 7.924 8.210 0.048 -0.149 0.449 95 N N 2.128 120.915 118.700 0.146 0.000 2.961 95 N HA 0.157 4.937 4.740 0.068 0.000 0.245 95 N C -2.151 173.427 175.510 0.113 0.000 1.404 95 N CA -0.523 52.593 53.050 0.109 0.000 0.880 95 N CB 3.917 42.463 38.487 0.098 0.000 1.461 95 N HN -0.132 8.356 8.380 0.180 0.000 0.510 96 M N 0.308 119.949 119.600 0.069 0.000 2.245 96 M HA -0.113 4.426 4.480 0.098 0.000 0.344 96 M C -0.221 176.121 176.300 0.069 0.000 1.170 96 M CA 0.763 56.106 55.300 0.072 0.000 1.135 96 M CB 0.332 32.957 32.600 0.042 0.000 1.574 96 M HN 0.322 8.639 8.290 0.045 0.000 0.452 97 A N 3.257 126.140 122.820 0.105 0.000 2.454 97 A HA -0.071 4.295 4.320 0.076 0.000 0.260 97 A C -0.493 177.124 177.584 0.055 0.000 1.106 97 A CA 0.454 52.553 52.037 0.105 0.000 0.780 97 A CB 0.424 19.538 19.000 0.190 0.000 1.044 97 A HN -0.188 8.041 8.150 0.132 0.000 0.498 98 G N 3.200 112.008 108.800 0.013 0.000 2.220 98 G HA2 -0.065 3.895 3.960 0.001 0.000 0.221 98 G HA3 -0.065 3.899 3.960 0.008 0.000 0.221 98 G C -1.903 172.978 174.900 -0.032 0.000 2.189 98 G CA -0.400 44.698 45.100 -0.003 0.000 1.153 98 G HN 0.091 8.371 8.290 -0.017 0.000 0.621 99 E N 4.707 124.874 120.200 -0.055 0.000 2.212 99 E HA 0.516 4.831 4.350 -0.060 0.000 0.268 99 E C -1.782 174.784 176.600 -0.056 0.000 0.902 99 E CA -2.665 53.692 56.400 -0.072 0.000 0.779 99 E CB 0.596 30.223 29.700 -0.123 0.000 1.172 99 E HN -0.065 8.262 8.360 -0.055 0.000 0.409 100 P HA 0.098 4.498 4.420 -0.033 0.000 0.318 100 P C -1.440 175.835 177.300 -0.043 0.000 1.309 100 P CA -0.361 62.716 63.100 -0.038 0.000 0.736 100 P CB 0.627 32.309 31.700 -0.030 0.000 1.440 101 K N -1.627 118.752 120.400 -0.034 0.000 2.138 101 K HA 0.407 4.703 4.320 -0.040 0.000 0.263 101 K C -1.692 174.889 176.600 -0.031 0.000 0.965 101 K CA -2.199 54.068 56.287 -0.034 0.000 0.868 101 K CB -0.334 32.150 32.500 -0.027 0.000 1.083 101 K HN -0.062 8.171 8.250 -0.028 0.000 0.443 102 P HA 0.063 4.466 4.420 -0.028 0.000 0.244 102 P C -1.461 175.826 177.300 -0.022 0.000 1.769 102 P CA 0.084 63.166 63.100 -0.028 0.000 1.102 102 P CB -1.121 30.560 31.700 -0.031 0.000 1.937 103 D N 1.807 122.196 120.400 -0.019 0.000 2.766 103 D HA 0.108 4.739 4.640 -0.014 0.000 0.244 103 D C -1.893 174.398 176.300 -0.014 0.000 1.198 103 D CA 0.079 54.069 54.000 -0.015 0.000 0.739 103 D CB 3.087 43.878 40.800 -0.015 0.000 1.379 103 D HN -0.315 8.016 8.370 -0.020 0.027 0.437 104 R N 0.506 120.999 120.500 -0.012 0.000 2.892 104 R HA 0.356 4.689 4.340 -0.011 0.000 0.265 104 R C -1.282 175.013 176.300 -0.009 0.000 1.025 104 R CA -0.856 55.237 56.100 -0.010 0.000 0.982 104 R CB 1.049 31.343 30.300 -0.010 0.000 1.185 104 R HN 0.075 8.339 8.270 -0.011 0.000 0.484 105 S N -1.439 114.256 115.700 -0.008 0.000 2.615 105 S HA 0.213 4.679 4.470 -0.007 0.000 0.269 105 S C -0.386 174.210 174.600 -0.006 0.000 1.161 105 S CA -0.412 57.783 58.200 -0.007 0.000 0.817 105 S CB 1.410 64.606 63.200 -0.007 0.000 1.131 105 S HN 0.103 8.408 8.310 -0.008 0.000 0.467 106 G N 0.839 109.636 108.800 -0.006 0.000 2.611 106 G HA2 0.267 4.224 3.960 -0.005 0.000 0.273 106 G HA3 0.267 4.224 3.960 -0.005 0.000 0.273 106 G C -1.696 173.201 174.900 -0.005 0.000 1.305 106 G CA -0.823 44.274 45.100 -0.005 0.000 1.010 106 G HN -0.025 8.261 8.290 -0.006 0.000 0.509 107 P HA 0.037 4.454 4.420 -0.005 0.000 0.252 107 P C -1.689 175.608 177.300 -0.004 0.000 1.727 107 P CA -0.313 62.785 63.100 -0.004 0.000 1.134 107 P CB -1.245 30.452 31.700 -0.004 0.000 1.876 108 S N 4.035 119.732 115.700 -0.005 0.000 2.423 108 S HA 0.213 4.680 4.470 -0.004 0.000 0.317 108 S C -0.301 174.296 174.600 -0.004 0.000 1.065 108 S CA -0.889 57.308 58.200 -0.004 0.000 1.111 108 S CB 0.168 63.366 63.200 -0.005 0.000 0.968 108 S HN -0.259 8.030 8.310 -0.005 0.018 0.474 109 S N 4.927 120.625 115.700 -0.004 0.000 4.476 109 S HA 0.046 4.513 4.470 -0.004 0.000 0.193 109 S C 0.522 175.121 174.600 -0.003 0.000 1.131 109 S CA 0.436 58.634 58.200 -0.004 0.000 1.198 109 S CB 0.539 63.737 63.200 -0.004 0.000 1.566 109 S HN 0.325 8.633 8.310 -0.004 0.000 0.507 110 G N 0.000 108.798 108.800 -0.003 0.000 5.446 110 G HA2 0.000 nan 3.960 nan 0.000 0.244 110 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 110 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 110 G HN 0.000 8.288 8.290 -0.003 0.000 0.925