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 2dis_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGNCR LFIGGIPKMK KREEILEEIA KVTEGVLDVI VYASAADKMK DATA SEQUENCE NRGFAFVEYE SHRAAAMARR KLMPGRIQLW GHQIAVDWAE PEIDVDEDVM DATA SEQUENCE ETVSGPSSG 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 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 0.578 116.278 115.700 0.000 0.000 2.549 2 S HA -0.076 4.393 4.470 -0.001 0.000 0.278 2 S C 0.131 174.731 174.600 -0.001 0.000 1.344 2 S CA -0.224 57.975 58.200 -0.001 0.000 1.025 2 S CB 0.932 64.130 63.200 -0.003 0.000 0.851 2 S HN -0.217 8.093 8.310 -0.000 0.000 0.530 3 S N 2.840 118.539 115.700 -0.002 0.000 2.601 3 S HA 0.108 4.579 4.470 0.001 0.000 0.271 3 S C -0.087 174.510 174.600 -0.005 0.000 1.305 3 S CA 0.395 58.593 58.200 -0.002 0.000 1.022 3 S CB 0.554 63.752 63.200 -0.003 0.000 0.940 3 S HN 0.119 8.427 8.310 -0.003 0.000 0.525 4 G N 1.314 110.112 108.800 -0.005 0.000 4.314 4 G HA2 -0.069 4.054 3.960 -0.012 0.000 0.131 4 G HA3 -0.069 3.888 3.960 -0.006 0.000 0.131 4 G C -0.438 174.460 174.900 -0.004 0.000 1.870 4 G CA 0.130 45.226 45.100 -0.007 0.000 0.933 4 G HN 0.196 8.485 8.290 -0.002 0.000 0.294 5 S N -0.217 115.482 115.700 -0.001 0.000 3.425 5 S HA -0.384 4.088 4.470 0.003 0.000 0.377 5 S C -0.590 174.011 174.600 0.001 0.000 0.989 5 S CA -0.414 57.787 58.200 0.001 0.000 1.183 5 S CB -0.114 63.087 63.200 0.002 0.000 0.908 5 S HN 0.192 8.502 8.310 0.000 0.000 0.472 6 S N -0.824 114.878 115.700 0.003 0.000 2.509 6 S HA -0.036 4.438 4.470 0.008 0.000 0.287 6 S C 0.454 175.065 174.600 0.018 0.000 1.248 6 S CA 1.140 59.346 58.200 0.011 0.000 1.089 6 S CB 0.149 63.356 63.200 0.013 0.000 0.900 6 S HN -0.127 8.173 8.310 0.002 0.011 0.496 7 G N 5.433 114.243 108.800 0.018 0.000 2.947 7 G HA2 0.084 4.065 3.960 0.034 0.000 0.115 7 G HA3 0.084 4.053 3.960 0.014 0.000 0.115 7 G C -1.889 173.017 174.900 0.010 0.000 1.214 7 G CA -0.215 44.898 45.100 0.021 0.000 1.324 7 G HN 0.042 8.337 8.290 0.009 0.000 0.645 8 N N 0.744 119.447 118.700 0.005 0.000 2.202 8 N HA -0.197 4.551 4.740 0.013 0.000 0.218 8 N C -1.371 174.117 175.510 -0.037 0.000 1.328 8 N CA 0.130 53.181 53.050 0.001 0.000 0.884 8 N CB -0.093 38.401 38.487 0.013 0.000 1.106 8 N HN -0.160 8.224 8.380 0.008 0.000 0.439 9 C N -0.765 118.527 119.300 -0.014 0.000 2.396 9 C HA 0.166 4.600 4.460 -0.043 0.000 0.321 9 C C -1.583 173.508 174.990 0.168 0.000 1.233 9 C CA -0.369 58.648 59.018 -0.002 0.000 1.440 9 C CB 2.131 29.801 27.740 -0.117 0.000 2.110 9 C HN 0.460 8.708 8.230 0.029 0.000 0.473 10 R N 4.959 125.595 120.500 0.226 0.000 2.628 10 R HA 0.695 5.456 4.340 0.348 -0.213 0.288 10 R C -1.472 175.096 176.300 0.446 0.000 0.980 10 R CA -1.381 54.910 56.100 0.318 0.000 0.891 10 R CB 3.916 34.322 30.300 0.178 0.000 1.188 10 R HN 0.417 8.812 8.270 0.208 0.000 0.450 11 L N 0.984 122.486 121.223 0.466 0.000 2.307 11 L HA 0.211 4.717 4.340 0.276 0.000 0.282 11 L C -1.104 176.004 176.870 0.397 0.000 1.051 11 L CA -0.931 54.116 54.840 0.344 0.000 0.804 11 L CB 1.823 44.024 42.059 0.236 0.000 1.197 11 L HN 0.632 9.044 8.230 0.490 0.113 0.431 12 F N 6.060 126.154 119.950 0.239 0.000 2.405 12 F HA 0.159 4.891 4.527 0.341 0.000 0.358 12 F C -1.673 174.217 175.800 0.149 0.000 1.151 12 F CA -0.590 57.578 58.000 0.280 0.000 1.161 12 F CB 0.632 39.775 39.000 0.238 0.000 1.245 12 F HN 0.385 8.938 8.300 0.420 0.000 0.545 13 I N 8.738 129.036 120.570 -0.453 0.000 2.306 13 I HA 0.556 4.825 4.170 -0.151 -0.190 0.288 13 I C -1.197 174.629 176.117 -0.484 0.000 1.036 13 I CA -2.726 58.316 61.300 -0.429 0.000 1.221 13 I CB -0.856 36.882 38.000 -0.436 0.000 1.385 13 I HN -0.151 7.552 8.210 -0.846 0.000 0.472 14 G N 4.148 112.885 108.800 -0.105 0.000 2.448 14 G HA2 0.638 4.628 3.960 0.049 0.000 0.324 14 G HA3 0.638 4.704 3.960 0.177 0.000 0.324 14 G C -1.640 173.302 174.900 0.070 0.000 1.203 14 G CA -1.440 43.689 45.100 0.049 0.000 0.954 14 G HN 0.544 8.842 8.290 0.015 0.000 0.480 15 G N 2.695 111.545 108.800 0.084 0.000 2.580 15 G HA2 -0.300 3.725 3.960 0.109 0.000 0.204 15 G HA3 -0.300 3.810 3.960 0.100 -0.090 0.204 15 G C -1.283 173.698 174.900 0.135 0.000 1.107 15 G CA -0.178 44.985 45.100 0.104 0.000 0.881 15 G HN -0.149 8.195 8.290 0.089 0.000 0.497 16 I N -6.019 114.621 120.570 0.118 0.000 2.865 16 I HA 0.599 4.909 4.170 0.233 0.000 0.302 16 I C -2.850 173.281 176.117 0.024 0.000 1.140 16 I CA -3.786 57.598 61.300 0.141 0.000 1.021 16 I CB 2.349 40.455 38.000 0.177 0.000 1.233 16 I HN -0.909 7.352 8.210 0.085 0.000 0.427 17 P HA 0.089 4.464 4.420 -0.075 0.000 0.271 17 P C 0.323 177.477 177.300 -0.243 0.000 1.216 17 P CA -0.451 62.518 63.100 -0.218 0.000 0.771 17 P CB 0.591 32.002 31.700 -0.482 0.000 0.864 18 K N 2.401 122.713 120.400 -0.147 0.000 2.211 18 K HA -0.336 3.913 4.320 -0.118 0.000 0.203 18 K C 2.282 178.773 176.600 -0.181 0.000 1.050 18 K CA 3.119 59.329 56.287 -0.129 0.000 0.945 18 K CB -0.323 32.138 32.500 -0.066 0.000 0.732 18 K HN 0.173 8.366 8.250 -0.095 0.000 0.451 19 M N -5.176 114.294 119.600 -0.217 0.000 2.331 19 M HA -0.298 4.084 4.480 -0.163 0.000 0.260 19 M C -0.316 175.805 176.300 -0.299 0.000 1.072 19 M CA 1.985 57.146 55.300 -0.231 0.000 1.065 19 M CB -0.567 31.886 32.600 -0.245 0.000 1.392 19 M HN -0.322 7.820 8.290 -0.205 0.025 0.427 20 K N 0.183 120.333 120.400 -0.417 0.000 2.098 20 K HA 0.091 4.169 4.320 -0.404 0.000 0.261 20 K C -1.143 175.310 176.600 -0.244 0.000 0.987 20 K CA -0.927 55.088 56.287 -0.454 0.000 0.916 20 K CB 0.778 32.755 32.500 -0.871 0.000 1.039 20 K HN -0.686 7.239 8.250 -0.437 0.063 0.455 21 K N -0.241 120.063 120.400 -0.160 0.000 2.328 21 K HA 0.170 4.442 4.320 -0.080 0.000 0.246 21 K C 1.384 177.960 176.600 -0.040 0.000 0.955 21 K CA -1.979 54.259 56.287 -0.083 0.000 0.817 21 K CB 3.242 35.705 32.500 -0.062 0.000 1.208 21 K HN 0.075 8.229 8.250 -0.160 0.000 0.432 22 R N 3.411 123.897 120.500 -0.022 0.000 2.228 22 R HA -0.498 3.836 4.340 -0.010 0.000 0.264 22 R C 0.940 177.242 176.300 0.004 0.000 1.179 22 R CA 3.686 59.783 56.100 -0.005 0.000 0.998 22 R CB -1.265 29.040 30.300 0.008 0.000 0.885 22 R HN 0.700 8.957 8.270 -0.022 0.000 0.466 23 E N -1.239 118.961 120.200 -0.000 0.000 2.051 23 E HA -0.352 4.000 4.350 0.003 0.000 0.192 23 E C 2.325 178.943 176.600 0.031 0.000 0.991 23 E CA 3.141 59.545 56.400 0.006 0.000 0.799 23 E CB -0.578 29.121 29.700 -0.002 0.000 0.748 23 E HN 0.376 8.695 8.360 -0.010 0.035 0.449 24 E N -1.223 119.006 120.200 0.047 0.000 2.046 24 E HA -0.225 4.197 4.350 0.120 0.000 0.190 24 E C 2.453 179.194 176.600 0.235 0.000 0.982 24 E CA 2.195 58.676 56.400 0.135 0.000 0.800 24 E CB -0.132 29.632 29.700 0.106 0.000 0.756 24 E HN 0.002 8.280 8.360 0.013 0.090 0.449 25 I N -0.294 120.412 120.570 0.227 0.000 2.087 25 I HA -0.576 3.857 4.170 0.438 0.000 0.240 25 I C 2.051 178.204 176.117 0.060 0.000 1.054 25 I CA 3.595 65.029 61.300 0.225 0.000 1.311 25 I CB -0.292 37.769 38.000 0.102 0.000 1.024 25 I HN -0.407 7.884 8.210 0.134 0.000 0.402 26 L N -1.320 119.913 121.223 0.016 0.000 2.010 26 L HA -0.588 3.713 4.340 -0.065 0.000 0.219 26 L C 1.258 178.108 176.870 -0.033 0.000 1.077 26 L CA 4.200 59.021 54.840 -0.031 0.000 0.773 26 L CB -0.429 41.613 42.059 -0.029 0.000 0.892 26 L HN -0.245 7.999 8.230 0.024 0.000 0.436 27 E N -1.351 118.848 120.200 -0.002 0.000 2.021 27 E HA -0.528 3.810 4.350 -0.021 0.000 0.200 27 E C 2.168 178.739 176.600 -0.047 0.000 1.015 27 E CA 3.340 59.733 56.400 -0.011 0.000 0.824 27 E CB -0.204 29.508 29.700 0.021 0.000 0.762 27 E HN -0.815 7.560 8.360 0.023 0.000 0.454 28 E N -2.118 118.043 120.200 -0.064 0.000 2.284 28 E HA -0.287 3.935 4.350 -0.212 0.000 0.200 28 E C 2.897 179.383 176.600 -0.190 0.000 1.008 28 E CA 2.668 58.940 56.400 -0.213 0.000 0.829 28 E CB -0.793 28.612 29.700 -0.491 0.000 0.744 28 E HN -0.329 8.040 8.360 0.014 0.000 0.491 29 I N -1.098 119.400 120.570 -0.120 0.000 2.731 29 I HA -0.235 3.877 4.170 -0.097 0.000 0.260 29 I C 1.402 177.487 176.117 -0.054 0.000 1.138 29 I CA 0.250 61.497 61.300 -0.088 0.000 1.461 29 I CB -0.973 36.978 38.000 -0.082 0.000 1.128 29 I HN -0.135 7.833 8.210 -0.089 0.187 0.438 30 A N -0.375 122.410 122.820 -0.058 0.000 2.186 30 A HA -0.216 4.176 4.320 -0.035 -0.092 0.219 30 A C 1.078 178.647 177.584 -0.025 0.000 1.159 30 A CA 2.739 54.752 52.037 -0.039 0.000 0.680 30 A CB -0.581 18.396 19.000 -0.039 0.000 0.787 30 A HN 0.444 8.356 8.150 -0.065 0.199 0.467 31 K N -5.327 115.047 120.400 -0.042 0.000 2.240 31 K HA 0.019 4.323 4.320 -0.028 0.000 0.202 31 K C 2.016 178.592 176.600 -0.039 0.000 1.053 31 K CA 1.819 58.080 56.287 -0.042 0.000 0.973 31 K CB 0.251 32.713 32.500 -0.062 0.000 0.924 31 K HN -0.654 7.475 8.250 -0.061 0.084 0.477 32 V N -2.116 117.764 119.914 -0.058 0.000 2.626 32 V HA -0.219 3.867 4.120 -0.055 0.000 0.252 32 V C -0.067 176.019 176.094 -0.012 0.000 1.067 32 V CA 1.637 63.906 62.300 -0.052 0.000 1.081 32 V CB -0.054 31.718 31.823 -0.084 0.000 0.686 32 V HN -0.718 7.424 8.190 -0.080 0.000 0.468 33 T N -4.082 110.489 114.554 0.028 0.000 3.011 33 T HA 0.225 4.606 4.350 0.052 0.000 0.303 33 T C -1.512 173.267 174.700 0.132 0.000 0.997 33 T CA -1.401 60.756 62.100 0.095 0.000 1.007 33 T CB 2.138 71.124 68.868 0.196 0.000 1.017 33 T HN -0.282 7.839 8.240 0.016 0.128 0.443 34 E N 6.382 126.644 120.200 0.104 0.000 2.200 34 E HA -0.040 4.355 4.350 0.075 0.000 0.283 34 E C -0.148 176.547 176.600 0.158 0.000 1.015 34 E CA -0.094 56.363 56.400 0.096 0.000 0.819 34 E CB 0.837 30.569 29.700 0.053 0.000 1.081 34 E HN 0.408 8.811 8.360 0.072 0.000 0.397 35 G N 2.388 111.281 108.800 0.155 0.000 2.173 35 G HA2 -0.243 3.793 3.960 0.127 0.000 0.142 35 G HA3 -0.243 3.874 3.960 0.262 0.000 0.142 35 G C -1.728 173.296 174.900 0.205 0.000 1.019 35 G CA -0.481 44.741 45.100 0.204 0.000 0.699 35 G HN 0.390 8.736 8.290 0.093 0.000 0.495 36 V N -2.435 117.459 119.914 -0.033 0.000 2.530 36 V HA 0.236 3.951 4.120 -0.834 -0.095 0.282 36 V C -1.093 174.879 176.094 -0.204 0.000 1.048 36 V CA -0.906 61.142 62.300 -0.421 0.000 0.997 36 V CB 0.333 31.854 31.823 -0.503 0.000 0.987 36 V HN -0.557 7.640 8.190 0.011 0.000 0.477 37 L N 7.616 128.721 121.223 -0.196 0.000 2.189 37 L HA 0.137 4.442 4.340 -0.058 0.000 0.199 37 L C -0.066 176.751 176.870 -0.090 0.000 1.074 37 L CA 1.061 55.847 54.840 -0.090 0.000 0.783 37 L CB 1.217 43.251 42.059 -0.043 0.000 0.955 37 L HN 0.986 8.935 8.230 -0.283 0.112 0.460 38 D N -5.191 115.141 120.400 -0.113 0.000 2.653 38 D HA 0.163 4.759 4.640 -0.073 0.000 0.258 38 D C -2.509 173.746 176.300 -0.076 0.000 1.252 38 D CA -0.192 53.764 54.000 -0.075 0.000 0.777 38 D CB 4.047 44.826 40.800 -0.034 0.000 1.339 38 D HN -0.709 7.570 8.370 -0.152 0.000 0.422 39 V N 0.604 120.493 119.914 -0.041 0.000 2.555 39 V HA 0.536 4.792 4.120 -0.012 -0.143 0.302 39 V C -1.480 174.640 176.094 0.044 0.000 1.038 39 V CA -0.868 61.424 62.300 -0.013 0.000 0.887 39 V CB 2.491 34.291 31.823 -0.037 0.000 0.991 39 V HN 0.139 8.309 8.190 -0.033 0.000 0.434 40 I N 5.276 125.921 120.570 0.124 0.000 2.603 40 I HA 0.267 4.511 4.170 0.122 0.000 0.300 40 I C -1.887 174.397 176.117 0.279 0.000 1.017 40 I CA -1.270 60.148 61.300 0.196 0.000 1.098 40 I CB 3.657 41.813 38.000 0.259 0.000 1.279 40 I HN 0.769 8.949 8.210 0.155 0.122 0.437 41 V N 3.639 123.702 119.914 0.249 0.000 2.604 41 V HA 0.264 4.568 4.120 0.306 0.000 0.305 41 V C -1.704 174.609 176.094 0.364 0.000 1.043 41 V CA -1.122 61.343 62.300 0.275 0.000 0.888 41 V CB 3.030 34.924 31.823 0.119 0.000 0.995 41 V HN 0.199 8.491 8.190 0.170 0.000 0.429 42 Y N 7.809 128.251 120.300 0.236 0.000 2.385 42 Y HA 0.099 4.755 4.550 0.177 0.000 0.341 42 Y C -1.709 174.268 175.900 0.129 0.000 0.965 42 Y CA -0.422 57.803 58.100 0.208 0.000 1.180 42 Y CB -0.209 38.422 38.460 0.284 0.000 1.139 42 Y HN 0.245 8.896 8.280 0.619 0.000 0.502 43 A N 2.685 125.581 122.820 0.128 0.000 2.583 43 A HA 0.190 4.574 4.320 0.107 0.000 0.292 43 A C -2.234 175.368 177.584 0.030 0.000 1.045 43 A CA -0.246 51.843 52.037 0.086 0.000 0.672 43 A CB 2.446 21.493 19.000 0.078 0.000 1.283 43 A HN 0.064 8.233 8.150 0.031 0.000 0.419 44 S N 1.836 117.553 115.700 0.028 0.000 2.700 44 S HA -0.074 4.397 4.470 0.001 0.000 0.321 44 S C 0.593 175.196 174.600 0.004 0.000 1.161 44 S CA 0.188 58.394 58.200 0.011 0.000 1.078 44 S CB -0.410 62.799 63.200 0.015 0.000 1.302 44 S HN 0.426 8.760 8.310 0.040 0.000 0.540 45 A N 2.473 125.289 122.820 -0.005 0.000 2.723 45 A HA -0.382 3.931 4.320 -0.011 0.000 0.305 45 A C -1.472 176.110 177.584 -0.003 0.000 1.513 45 A CA 1.281 53.313 52.037 -0.007 0.000 0.925 45 A CB -0.851 18.144 19.000 -0.008 0.000 0.956 45 A HN 0.287 8.430 8.150 -0.013 0.000 0.508 46 A N -3.139 119.683 122.820 0.004 0.000 2.534 46 A HA 0.043 4.362 4.320 -0.002 0.000 0.300 46 A C -0.730 176.861 177.584 0.013 0.000 1.054 46 A CA -0.625 51.414 52.037 0.003 0.000 0.858 46 A CB 1.139 20.139 19.000 0.001 0.000 1.333 46 A HN -0.358 7.739 8.150 0.008 0.058 0.391 47 D N 2.276 122.680 120.400 0.008 0.000 2.144 47 D HA -0.275 4.388 4.640 0.038 0.000 0.200 47 D C 0.015 176.320 176.300 0.008 0.000 0.978 47 D CA 2.228 56.236 54.000 0.014 0.000 0.833 47 D CB 0.429 41.226 40.800 -0.005 0.000 0.961 47 D HN 0.129 8.498 8.370 -0.002 0.000 0.470 48 K N -1.629 118.767 120.400 -0.006 0.000 3.129 48 K HA 0.013 4.329 4.320 -0.007 0.000 0.241 48 K C -0.328 176.272 176.600 -0.000 0.000 1.239 48 K CA -0.767 55.515 56.287 -0.009 0.000 1.239 48 K CB -0.847 31.638 32.500 -0.024 0.000 1.347 48 K HN -0.034 8.209 8.250 -0.012 0.000 0.435 49 M N -1.381 118.225 119.600 0.010 0.000 2.738 49 M HA -0.061 4.423 4.480 0.007 0.000 0.256 49 M C 0.693 177.004 176.300 0.017 0.000 1.253 49 M CA 2.358 57.666 55.300 0.012 0.000 1.223 49 M CB 0.898 33.507 32.600 0.015 0.000 1.263 49 M HN -0.626 7.582 8.290 0.017 0.092 0.521 50 K N -1.462 118.954 120.400 0.027 0.000 2.397 50 K HA -0.015 4.320 4.320 0.025 0.000 0.202 50 K C -1.283 175.335 176.600 0.030 0.000 1.022 50 K CA -0.227 56.078 56.287 0.031 0.000 1.141 50 K CB 0.049 32.575 32.500 0.042 0.000 0.857 50 K HN 0.027 8.297 8.250 0.033 0.000 0.514 51 N N -3.633 115.081 118.700 0.024 0.000 2.756 51 N HA -0.319 4.428 4.740 0.012 0.000 0.248 51 N C -1.156 174.373 175.510 0.031 0.000 1.062 51 N CA 0.950 54.012 53.050 0.021 0.000 0.696 51 N CB -2.060 36.438 38.487 0.018 0.000 0.946 51 N HN 0.105 8.418 8.380 0.020 0.078 0.548 52 R N -0.925 119.601 120.500 0.043 0.000 2.308 52 R HA 0.108 4.482 4.340 0.058 0.000 0.305 52 R C 0.238 176.574 176.300 0.059 0.000 1.053 52 R CA -0.043 56.095 56.100 0.062 0.000 0.957 52 R CB 0.506 30.863 30.300 0.095 0.000 1.022 52 R HN -0.724 7.571 8.270 0.041 0.000 0.461 53 G N 4.618 113.460 108.800 0.071 0.000 4.662 53 G HA2 0.268 4.282 3.960 0.028 0.000 0.328 53 G HA3 0.268 4.263 3.960 0.059 0.000 0.328 53 G C -2.618 172.343 174.900 0.102 0.000 1.451 53 G CA -0.750 44.387 45.100 0.062 0.000 1.154 53 G HN 0.530 8.864 8.290 0.074 0.000 0.547 54 F N 1.632 121.500 119.950 -0.136 0.000 2.773 54 F HA 0.701 5.161 4.527 -0.259 -0.089 0.314 54 F C -3.152 172.487 175.800 -0.268 0.000 1.160 54 F CA -1.099 56.734 58.000 -0.277 0.000 0.920 54 F CB 3.646 42.370 39.000 -0.459 0.000 1.323 54 F HN -0.915 7.451 8.300 0.110 0.000 0.457 55 A N -1.003 120.604 122.820 -2.021 0.000 2.612 55 A HA 0.307 4.189 4.320 -0.731 0.000 0.293 55 A C -3.261 173.279 177.584 -1.740 0.000 1.075 55 A CA -0.416 50.819 52.037 -1.337 0.000 0.680 55 A CB 3.377 22.059 19.000 -0.531 0.000 1.279 55 A HN 0.585 6.974 8.150 -2.934 0.000 0.411 56 F N -1.229 118.400 119.950 -0.535 0.000 2.443 56 F HA 0.591 5.127 4.527 -0.239 -0.153 0.335 56 F C -0.544 175.185 175.800 -0.118 0.000 1.104 56 F CA -1.770 56.116 58.000 -0.190 0.000 1.013 56 F CB 3.748 42.822 39.000 0.122 0.000 1.136 56 F HN 0.670 8.896 8.300 -0.123 0.000 0.470 57 V N 3.108 123.128 119.914 0.177 0.000 2.376 57 V HA 0.256 4.451 4.120 -0.057 -0.108 0.287 57 V C -1.506 174.608 176.094 0.033 0.000 1.015 57 V CA -1.009 61.298 62.300 0.012 0.000 0.834 57 V CB 1.696 33.489 31.823 -0.051 0.000 1.001 57 V HN 0.304 8.673 8.190 0.299 0.000 0.428 58 E N 7.295 127.459 120.200 -0.060 0.000 2.229 58 E HA 0.514 5.155 4.350 0.139 -0.208 0.283 58 E C -1.286 175.219 176.600 -0.158 0.000 1.030 58 E CA -1.583 54.815 56.400 -0.004 0.000 0.836 58 E CB 2.777 32.481 29.700 0.007 0.000 1.068 58 E HN 0.679 8.993 8.360 -0.076 0.000 0.401 59 Y N 6.091 126.418 120.300 0.046 0.000 2.335 59 Y HA 0.301 4.977 4.550 0.036 -0.104 0.338 59 Y C 0.691 176.615 175.900 0.039 0.000 0.977 59 Y CA -0.639 57.486 58.100 0.042 0.000 1.114 59 Y CB 1.499 39.991 38.460 0.054 0.000 1.182 59 Y HN 0.645 9.128 8.280 0.339 0.000 0.463 60 E N 4.534 124.822 120.200 0.147 0.000 2.070 60 E HA -0.355 4.043 4.350 0.080 0.000 0.197 60 E C 0.535 177.214 176.600 0.131 0.000 1.004 60 E CA 2.446 58.910 56.400 0.106 0.000 0.805 60 E CB 0.171 29.916 29.700 0.075 0.000 0.744 60 E HN -0.026 8.399 8.360 0.109 0.000 0.451 61 S N -0.589 115.208 115.700 0.162 0.000 2.465 61 S HA 0.032 4.586 4.470 0.141 0.000 0.279 61 S C 0.378 175.098 174.600 0.199 0.000 1.201 61 S CA -1.186 57.109 58.200 0.158 0.000 1.053 61 S CB 0.855 64.134 63.200 0.131 0.000 0.953 61 S HN -0.292 8.128 8.310 0.184 0.000 0.488 62 H N 9.197 128.325 119.070 0.098 0.000 2.431 62 H HA -0.333 4.300 4.556 0.129 0.000 0.297 62 H C 1.411 176.802 175.328 0.106 0.000 1.115 62 H CA 3.871 59.979 56.048 0.100 0.000 1.277 62 H CB 0.330 30.127 29.762 0.058 0.000 1.372 62 H HN 0.720 9.153 8.280 0.255 0.000 0.516 63 R N -1.245 119.419 120.500 0.273 0.000 2.080 63 R HA -0.209 4.278 4.340 0.246 0.000 0.222 63 R C 0.805 177.155 176.300 0.084 0.000 1.107 63 R CA 2.014 58.223 56.100 0.182 0.000 0.980 63 R CB -0.716 29.647 30.300 0.104 0.000 0.879 63 R HN -0.558 7.819 8.270 0.223 0.027 0.439 64 A N -1.193 121.669 122.820 0.071 0.000 2.067 64 A HA -0.248 4.081 4.320 0.015 0.000 0.224 64 A C 1.386 178.766 177.584 -0.340 0.000 1.172 64 A CA 2.481 54.523 52.037 0.008 0.000 0.662 64 A CB -1.102 18.009 19.000 0.186 0.000 0.814 64 A HN 0.374 8.516 8.150 0.118 0.079 0.468 65 A N -3.386 119.200 122.820 -0.391 0.000 1.956 65 A HA -0.081 3.202 4.320 -1.727 0.000 0.212 65 A C 1.513 178.889 177.584 -0.346 0.000 1.188 65 A CA 1.493 53.068 52.037 -0.770 0.000 0.675 65 A CB 0.069 18.869 19.000 -0.334 0.000 0.845 65 A HN -0.285 7.769 8.150 -0.078 0.049 0.455 66 A N -1.023 121.825 122.820 0.047 0.000 1.933 66 A HA -0.195 4.210 4.320 0.141 0.000 0.218 66 A C 2.087 179.665 177.584 -0.010 0.000 1.175 66 A CA 3.067 55.219 52.037 0.192 0.000 0.628 66 A CB -0.521 18.737 19.000 0.430 0.000 0.814 66 A HN -0.681 7.470 8.150 0.153 0.091 0.444 67 M N -6.100 113.474 119.600 -0.042 0.000 2.541 67 M HA 0.007 4.469 4.480 -0.030 0.000 0.252 67 M C 0.965 177.199 176.300 -0.111 0.000 1.125 67 M CA 2.614 57.883 55.300 -0.052 0.000 1.091 67 M CB 0.335 32.924 32.600 -0.018 0.000 1.420 67 M HN 0.107 8.366 8.290 -0.034 0.011 0.486 68 A N -0.851 121.840 122.820 -0.215 0.000 2.072 68 A HA -0.083 4.162 4.320 -0.126 0.000 0.216 68 A C 1.439 178.901 177.584 -0.205 0.000 1.156 68 A CA 1.859 53.761 52.037 -0.226 0.000 0.701 68 A CB -0.109 18.632 19.000 -0.431 0.000 0.816 68 A HN -0.029 7.773 8.150 -0.278 0.181 0.458 69 R N -2.761 117.579 120.500 -0.267 0.000 2.100 69 R HA -0.215 3.999 4.340 -0.210 0.000 0.220 69 R C 1.465 177.662 176.300 -0.173 0.000 1.091 69 R CA 2.573 58.517 56.100 -0.260 0.000 0.986 69 R CB -0.297 29.730 30.300 -0.455 0.000 0.888 69 R HN -0.386 7.669 8.270 -0.306 0.032 0.444 70 R N -1.300 119.116 120.500 -0.140 0.000 2.341 70 R HA -0.192 4.099 4.340 -0.080 0.000 0.213 70 R C 0.846 177.108 176.300 -0.064 0.000 1.082 70 R CA 2.391 58.442 56.100 -0.082 0.000 1.017 70 R CB -0.831 29.440 30.300 -0.049 0.000 0.860 70 R HN -0.430 7.749 8.270 -0.151 0.000 0.473 71 K N -2.580 117.777 120.400 -0.072 0.000 2.242 71 K HA -0.062 4.231 4.320 -0.044 0.000 0.200 71 K C -0.127 176.441 176.600 -0.054 0.000 1.050 71 K CA 1.616 57.870 56.287 -0.055 0.000 0.981 71 K CB 0.531 33.001 32.500 -0.050 0.000 0.795 71 K HN -0.472 7.630 8.250 -0.094 0.091 0.477 72 L N -2.843 118.340 121.223 -0.066 0.000 2.664 72 L HA 0.166 4.476 4.340 -0.051 0.000 0.233 72 L C 2.235 179.073 176.870 -0.052 0.000 1.113 72 L CA 0.209 55.014 54.840 -0.058 0.000 0.896 72 L CB 0.508 42.530 42.059 -0.062 0.000 1.163 72 L HN -0.439 7.629 8.230 -0.083 0.112 0.497 73 M N 2.940 122.502 119.600 -0.064 0.000 2.073 73 M HA -0.178 4.267 4.480 -0.058 0.000 0.258 73 M C -0.775 175.506 176.300 -0.032 0.000 1.070 73 M CA 3.775 59.041 55.300 -0.056 0.000 1.103 73 M CB -2.287 30.273 32.600 -0.067 0.000 1.321 73 M HN 0.323 8.439 8.290 -0.076 0.128 0.405 74 P HA -0.025 4.386 4.420 -0.015 0.000 0.239 74 P C 0.149 177.439 177.300 -0.016 0.000 1.184 74 P CA -0.212 62.877 63.100 -0.019 0.000 0.760 74 P CB -0.289 31.399 31.700 -0.019 0.000 0.884 75 G N 0.527 109.315 108.800 -0.020 0.000 2.198 75 G HA2 -0.376 3.637 3.960 -0.019 0.000 0.260 75 G HA3 -0.376 3.579 3.960 -0.009 0.000 0.260 75 G C 0.319 175.207 174.900 -0.020 0.000 1.025 75 G CA 0.679 45.769 45.100 -0.016 0.000 0.769 75 G HN -0.191 7.848 8.290 -0.026 0.235 0.507 76 R N -2.604 117.881 120.500 -0.025 0.000 2.115 76 R HA -0.199 4.129 4.340 -0.021 0.000 0.226 76 R C -0.138 176.142 176.300 -0.033 0.000 1.100 76 R CA 1.419 57.504 56.100 -0.026 0.000 0.980 76 R CB 0.184 30.468 30.300 -0.026 0.000 0.875 76 R HN 0.153 8.381 8.270 -0.028 0.025 0.445 77 I N -0.929 119.615 120.570 -0.043 0.000 2.354 77 I HA 0.080 4.215 4.170 -0.058 0.000 0.292 77 I C -1.419 174.658 176.117 -0.068 0.000 0.989 77 I CA -0.996 60.267 61.300 -0.061 0.000 1.188 77 I CB 1.083 39.039 38.000 -0.074 0.000 1.342 77 I HN -0.220 7.942 8.210 -0.042 0.022 0.457 78 Q N 3.438 123.194 119.800 -0.074 0.000 2.301 78 Q HA 0.285 4.596 4.340 -0.048 0.000 0.267 78 Q C -1.034 174.874 176.000 -0.154 0.000 1.035 78 Q CA -1.269 54.496 55.803 -0.064 0.000 0.856 78 Q CB 2.940 31.673 28.738 -0.008 0.000 1.337 78 Q HN 0.150 8.377 8.270 -0.073 0.000 0.450 79 L N 0.833 121.953 121.223 -0.171 0.000 2.280 79 L HA 0.304 4.209 4.340 -0.724 0.000 0.287 79 L C 0.117 176.897 176.870 -0.151 0.000 1.023 79 L CA -0.683 53.839 54.840 -0.529 0.000 0.819 79 L CB 0.806 42.378 42.059 -0.811 0.000 1.212 79 L HN 0.391 8.596 8.230 -0.042 0.000 0.420 80 W N 3.328 124.622 121.300 -0.011 0.000 4.551 80 W HA -0.326 4.329 4.660 -0.007 0.000 0.343 80 W C 0.137 176.725 176.519 0.116 0.000 1.269 80 W CA 0.260 57.599 57.345 -0.010 0.000 0.799 80 W CB -2.939 26.445 29.460 -0.127 0.000 2.352 80 W HN 0.997 8.808 8.180 -0.616 0.000 1.462 81 G N -4.595 104.346 108.800 0.235 0.000 2.179 81 G HA2 -0.424 3.603 3.960 0.112 0.000 0.260 81 G HA3 -0.424 3.677 3.960 0.235 0.000 0.260 81 G C -0.756 174.302 174.900 0.262 0.000 0.977 81 G CA 0.164 45.395 45.100 0.220 0.000 0.641 81 G HN 0.306 8.624 8.290 0.092 0.028 0.533 82 H N 1.011 120.150 119.070 0.115 0.000 2.467 82 H HA 0.121 4.723 4.556 0.077 0.000 0.326 82 H C -1.402 173.963 175.328 0.061 0.000 1.094 82 H CA -1.206 54.905 56.048 0.105 0.000 1.253 82 H CB 1.770 31.634 29.762 0.170 0.000 1.439 82 H HN -0.067 8.276 8.280 0.457 0.211 0.479 83 Q N 3.168 123.036 119.800 0.112 0.000 2.361 83 Q HA -0.125 4.240 4.340 0.042 0.000 0.276 83 Q C -1.640 174.406 176.000 0.078 0.000 1.022 83 Q CA 0.895 56.736 55.803 0.063 0.000 0.898 83 Q CB 0.541 29.297 28.738 0.031 0.000 1.246 83 Q HN 0.511 8.815 8.270 0.057 0.000 0.410 84 I N -2.384 118.211 120.570 0.040 0.000 2.828 84 I HA 0.822 5.174 4.170 0.055 -0.149 0.302 84 I C -2.272 173.858 176.117 0.022 0.000 1.101 84 I CA -2.427 58.892 61.300 0.031 0.000 1.031 84 I CB 3.979 41.975 38.000 -0.007 0.000 1.231 84 I HN -0.044 8.177 8.210 0.020 0.000 0.427 85 A N 0.787 123.632 122.820 0.040 0.000 2.414 85 A HA 0.646 4.980 4.320 0.023 0.000 0.306 85 A C -1.853 175.776 177.584 0.074 0.000 1.054 85 A CA -1.907 50.162 52.037 0.054 0.000 0.724 85 A CB 3.670 22.722 19.000 0.086 0.000 1.267 85 A HN 0.386 8.565 8.150 0.048 0.000 0.418 86 V N -1.197 118.738 119.914 0.036 0.000 2.417 86 V HA 0.959 5.382 4.120 0.088 -0.250 0.291 86 V C -1.377 174.726 176.094 0.015 0.000 1.024 86 V CA -2.885 59.428 62.300 0.023 0.000 0.861 86 V CB 1.565 33.334 31.823 -0.090 0.000 0.985 86 V HN 0.166 8.359 8.190 0.004 0.000 0.436 87 D N 5.992 126.475 120.400 0.138 0.000 2.547 87 D HA 0.253 4.853 4.640 -0.066 0.000 0.231 87 D C -1.814 174.535 176.300 0.082 0.000 1.099 87 D CA -1.642 52.388 54.000 0.050 0.000 0.901 87 D CB 4.319 45.119 40.800 -0.001 0.000 1.478 87 D HN 0.091 8.537 8.370 0.312 0.112 0.471 88 W N 1.769 123.116 121.300 0.079 0.000 2.605 88 W HA -0.052 4.681 4.660 0.121 0.000 0.327 88 W C 0.285 176.861 176.519 0.096 0.000 1.332 88 W CA -0.083 57.315 57.345 0.088 0.000 1.403 88 W CB 0.264 29.750 29.460 0.045 0.000 1.452 88 W HN 0.307 8.575 8.180 0.147 0.000 0.503 89 A N 5.336 128.480 122.820 0.539 0.000 1.837 89 A HA -0.253 4.337 4.320 0.449 0.000 0.216 89 A C -0.098 177.638 177.584 0.253 0.000 1.210 89 A CA 1.854 54.159 52.037 0.448 0.000 0.632 89 A CB -0.144 19.175 19.000 0.533 0.000 0.843 89 A HN 0.127 8.651 8.150 0.624 0.000 0.448 90 E N -1.246 119.076 120.200 0.203 0.000 2.585 90 E HA -0.114 4.271 4.350 0.059 0.000 0.252 90 E C -0.978 175.652 176.600 0.049 0.000 0.981 90 E CA -1.368 55.078 56.400 0.077 0.000 0.943 90 E CB -0.503 29.202 29.700 0.009 0.000 0.923 90 E HN 0.005 8.519 8.360 0.257 0.000 0.486 91 P HA -0.081 4.349 4.420 0.017 0.000 0.215 91 P C -0.428 176.862 177.300 -0.017 0.000 1.157 91 P CA 0.825 63.929 63.100 0.007 0.000 0.859 91 P CB 0.645 32.345 31.700 0.001 0.000 0.786 92 E N -2.695 117.490 120.200 -0.024 0.000 2.404 92 E HA 0.163 4.481 4.350 -0.054 0.000 0.298 92 E C -1.796 174.782 176.600 -0.037 0.000 0.908 92 E CA -0.777 55.601 56.400 -0.037 0.000 0.808 92 E CB 1.376 31.061 29.700 -0.026 0.000 1.380 92 E HN -0.093 8.258 8.360 -0.015 0.000 0.392 93 I N 2.121 122.659 120.570 -0.054 0.000 3.468 93 I HA 0.022 4.324 4.170 -0.028 -0.148 0.299 93 I C 0.702 176.798 176.117 -0.034 0.000 1.141 93 I CA -0.735 60.541 61.300 -0.041 0.000 0.950 93 I CB 1.156 39.129 38.000 -0.046 0.000 1.522 93 I HN 0.001 8.164 8.210 -0.077 0.000 0.699 94 D N -0.656 119.730 120.400 -0.024 0.000 2.538 94 D HA 0.005 4.631 4.640 -0.023 0.000 0.234 94 D C 0.962 177.245 176.300 -0.028 0.000 1.191 94 D CA -0.366 53.621 54.000 -0.022 0.000 0.828 94 D CB -0.818 39.974 40.800 -0.013 0.000 0.981 94 D HN 0.280 8.640 8.370 -0.018 0.000 0.490 95 V N -5.849 114.041 119.914 -0.041 0.000 2.343 95 V HA -0.159 4.133 4.120 -0.049 -0.201 0.247 95 V C 0.194 176.261 176.094 -0.045 0.000 1.051 95 V CA 2.037 64.306 62.300 -0.052 0.000 1.036 95 V CB 0.133 31.910 31.823 -0.077 0.000 0.654 95 V HN -0.394 7.657 8.190 -0.046 0.111 0.451 96 D N -1.791 118.585 120.400 -0.041 0.000 2.157 96 D HA -0.295 4.323 4.640 -0.035 0.000 0.191 96 D C 0.705 176.988 176.300 -0.028 0.000 1.004 96 D CA 2.616 56.596 54.000 -0.033 0.000 0.854 96 D CB -0.167 40.616 40.800 -0.028 0.000 0.936 96 D HN 0.174 8.518 8.370 -0.043 0.000 0.446 97 E N -0.283 119.902 120.200 -0.025 0.000 2.035 97 E HA -0.000 4.338 4.350 -0.019 0.000 0.191 97 E C -0.120 176.466 176.600 -0.022 0.000 0.966 97 E CA 1.250 57.638 56.400 -0.020 0.000 0.823 97 E CB 1.155 30.846 29.700 -0.016 0.000 0.791 97 E HN -0.026 8.314 8.360 -0.025 0.005 0.459 98 D N -0.737 119.650 120.400 -0.022 0.000 2.441 98 D HA 0.302 4.928 4.640 -0.024 0.000 0.231 98 D C -0.744 175.536 176.300 -0.033 0.000 1.073 98 D CA 0.138 54.124 54.000 -0.023 0.000 0.850 98 D CB 0.752 41.542 40.800 -0.016 0.000 1.062 98 D HN -0.206 8.151 8.370 -0.021 0.000 0.524 99 V N 3.849 123.737 119.914 -0.043 0.000 3.539 99 V HA 0.126 4.205 4.120 -0.069 0.000 0.262 99 V C -0.925 175.125 176.094 -0.073 0.000 1.381 99 V CA 0.025 62.285 62.300 -0.065 0.000 1.060 99 V CB 1.308 33.087 31.823 -0.073 0.000 0.842 99 V HN 0.442 8.609 8.190 -0.038 0.000 0.445 100 M N -1.233 118.336 119.600 -0.051 0.000 2.649 100 M HA 0.166 4.610 4.480 -0.059 0.000 0.294 100 M C -0.658 175.622 176.300 -0.033 0.000 1.206 100 M CA -0.462 54.810 55.300 -0.046 0.000 0.928 100 M CB 1.247 33.826 32.600 -0.036 0.000 1.571 100 M HN -0.788 7.477 8.290 -0.041 0.000 0.501 101 E N -0.727 119.457 120.200 -0.027 0.000 2.238 101 E HA -0.306 4.036 4.350 -0.013 0.000 0.219 101 E C -1.281 175.312 176.600 -0.011 0.000 1.275 101 E CA 0.485 56.876 56.400 -0.016 0.000 0.714 101 E CB -1.350 28.343 29.700 -0.012 0.000 1.154 101 E HN 0.330 8.673 8.360 -0.029 0.000 0.363 102 T N -2.842 111.704 114.554 -0.014 0.000 2.792 102 T HA -0.231 4.118 4.350 -0.002 0.000 0.286 102 T C -0.484 174.224 174.700 0.012 0.000 0.970 102 T CA 1.025 63.125 62.100 -0.000 0.000 1.187 102 T CB 0.402 69.274 68.868 0.006 0.000 0.915 102 T HN -0.282 7.942 8.240 -0.025 0.000 0.529 103 V N 6.190 126.111 119.914 0.013 0.000 2.680 103 V HA 0.123 4.253 4.120 0.017 0.000 0.309 103 V C 0.269 176.373 176.094 0.018 0.000 1.052 103 V CA -0.657 61.651 62.300 0.014 0.000 0.908 103 V CB 2.426 34.254 31.823 0.008 0.000 1.001 103 V HN -0.123 8.073 8.190 0.010 0.000 0.431 104 S N 6.382 122.094 115.700 0.020 0.000 2.257 104 S HA 0.093 4.574 4.470 0.019 0.000 0.191 104 S C -0.445 174.164 174.600 0.015 0.000 1.386 104 S CA -0.072 58.140 58.200 0.020 0.000 1.233 104 S CB -0.696 62.519 63.200 0.025 0.000 1.138 104 S HN 0.352 8.674 8.310 0.019 0.000 0.483 105 G N 2.208 111.015 108.800 0.011 0.000 3.021 105 G HA2 0.008 3.973 3.960 0.008 0.000 0.243 105 G HA3 0.008 3.973 3.960 0.009 0.000 0.243 105 G C -2.113 172.791 174.900 0.007 0.000 3.652 105 G CA 0.295 45.400 45.100 0.009 0.000 0.499 105 G HN -0.594 7.702 8.290 0.011 0.000 0.342 106 P HA 0.132 4.554 4.420 0.004 0.000 0.239 106 P C -0.279 177.023 177.300 0.004 0.000 1.184 106 P CA -0.248 62.855 63.100 0.004 0.000 0.760 106 P CB 0.643 32.345 31.700 0.004 0.000 0.884 107 S N -0.988 114.715 115.700 0.004 0.000 2.393 107 S HA -0.233 4.239 4.470 0.003 0.000 0.235 107 S C 0.093 174.695 174.600 0.003 0.000 1.061 107 S CA 2.202 60.404 58.200 0.004 0.000 1.129 107 S CB 0.188 63.390 63.200 0.004 0.000 1.011 107 S HN -0.075 8.126 8.310 0.005 0.113 0.436 108 S N 1.173 116.875 115.700 0.003 0.000 2.640 108 S HA 0.176 4.648 4.470 0.002 0.000 0.320 108 S C 0.537 175.138 174.600 0.002 0.000 1.097 108 S CA -1.257 56.944 58.200 0.002 0.000 1.092 108 S CB 0.760 63.961 63.200 0.002 0.000 0.988 108 S HN -0.478 7.840 8.310 0.004 -0.006 0.470 109 G N 0.000 108.801 108.800 0.001 0.000 5.446 109 G HA2 0.000 nan 3.960 nan 0.000 0.244 109 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 109 G CA 0.000 45.100 45.100 0.001 0.000 0.502 109 G HN 0.000 8.291 8.290 0.001 0.000 0.925