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 2dmx_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGMAN YYEVLGVQAS ASPEDIKKAY RKLALRWHPD KNPDNKEEAE DATA SEQUENCE KKFKLVSEAY EVLSDSKKRS LYDRAGCDSW RAGGGASGPS SG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 0.063 115.765 115.700 0.003 0.000 2.578 2 S HA 0.138 4.609 4.470 0.002 0.000 0.272 2 S C -0.995 173.608 174.600 0.006 0.000 1.145 2 S CA -0.485 57.718 58.200 0.004 0.000 0.835 2 S CB 1.585 64.787 63.200 0.004 0.000 1.104 2 S HN -0.030 8.282 8.310 0.004 0.000 0.458 3 S N 1.668 117.372 115.700 0.006 0.000 2.585 3 S HA 0.107 4.583 4.470 0.010 0.000 0.273 3 S C 0.786 175.395 174.600 0.014 0.000 1.339 3 S CA -0.417 57.789 58.200 0.010 0.000 1.028 3 S CB 0.553 63.758 63.200 0.008 0.000 0.906 3 S HN 0.024 8.336 8.310 0.004 0.000 0.528 4 G N 0.598 109.410 108.800 0.020 0.000 2.732 4 G HA2 -0.038 3.933 3.960 0.018 0.000 0.244 4 G HA3 -0.038 3.938 3.960 0.027 0.000 0.244 4 G C -1.079 173.838 174.900 0.029 0.000 1.226 4 G CA -0.463 44.651 45.100 0.023 0.000 0.860 4 G HN -0.008 8.295 8.290 0.021 0.000 0.583 5 S N -1.416 114.301 115.700 0.028 0.000 2.549 5 S HA 0.191 4.683 4.470 0.036 0.000 0.297 5 S C 0.041 174.670 174.600 0.048 0.000 1.115 5 S CA -0.328 57.891 58.200 0.033 0.000 1.059 5 S CB 1.826 65.037 63.200 0.018 0.000 1.046 5 S HN -0.161 8.163 8.310 0.023 0.000 0.506 6 S N 4.086 119.829 115.700 0.072 0.000 2.362 6 S HA -0.058 4.479 4.470 0.112 0.000 0.221 6 S C 1.099 175.725 174.600 0.043 0.000 1.032 6 S CA 0.771 59.033 58.200 0.102 0.000 0.973 6 S CB 0.308 63.624 63.200 0.194 0.000 0.849 6 S HN 0.544 8.896 8.310 0.069 0.000 0.465 7 G N 0.382 109.197 108.800 0.025 0.000 2.981 7 G HA2 -0.189 3.759 3.960 -0.020 0.000 0.198 7 G HA3 -0.189 3.748 3.960 -0.039 0.000 0.198 7 G C -0.956 173.930 174.900 -0.023 0.000 1.806 7 G CA -0.364 44.726 45.100 -0.016 0.000 1.374 7 G HN -0.220 8.092 8.290 0.037 0.000 0.555 8 M N -0.073 119.515 119.600 -0.021 0.000 2.302 8 M HA -0.422 4.054 4.480 -0.006 0.000 0.200 8 M C -1.692 174.581 176.300 -0.046 0.000 0.366 8 M CA 0.266 55.559 55.300 -0.012 0.000 0.440 8 M CB -1.270 31.344 32.600 0.024 0.000 1.475 8 M HN -0.046 8.233 8.290 -0.018 0.000 0.905 9 A N -0.248 122.505 122.820 -0.112 0.000 2.303 9 A HA 0.209 4.489 4.320 -0.067 0.000 0.320 9 A C -0.973 176.488 177.584 -0.204 0.000 1.192 9 A CA -0.783 51.178 52.037 -0.126 0.000 0.821 9 A CB 1.549 20.473 19.000 -0.127 0.000 1.188 9 A HN -0.314 7.735 8.150 -0.154 0.009 0.492 10 N N 5.726 124.384 118.700 -0.070 0.000 2.420 10 N HA 0.058 4.835 4.740 0.061 0.000 0.262 10 N C 0.685 176.206 175.510 0.018 0.000 1.144 10 N CA -0.456 52.612 53.050 0.030 0.000 0.952 10 N CB 0.420 38.993 38.487 0.145 0.000 1.081 10 N HN 0.267 8.633 8.380 -0.023 0.000 0.480 11 Y N 4.493 124.794 120.300 0.003 0.000 2.081 11 Y HA -0.492 3.956 4.550 -0.171 0.000 0.280 11 Y C 1.778 177.649 175.900 -0.048 0.000 1.163 11 Y CA 4.236 62.230 58.100 -0.176 0.000 1.135 11 Y CB -0.914 37.234 38.460 -0.520 0.000 0.970 11 Y HN -0.175 7.882 8.280 -0.372 0.000 0.498 12 Y N -3.233 117.245 120.300 0.298 0.000 2.151 12 Y HA -0.541 4.117 4.550 0.181 0.000 0.284 12 Y C 1.942 177.923 175.900 0.136 0.000 1.166 12 Y CA 4.339 62.557 58.100 0.197 0.000 1.163 12 Y CB -1.033 37.536 38.460 0.182 0.000 0.974 12 Y HN -0.104 8.379 8.280 0.337 0.000 0.511 13 E N -1.779 118.584 120.200 0.271 0.000 2.031 13 E HA -0.397 4.052 4.350 0.165 0.000 0.193 13 E C 2.258 178.936 176.600 0.130 0.000 0.994 13 E CA 2.472 58.972 56.400 0.167 0.000 0.800 13 E CB -0.750 29.021 29.700 0.119 0.000 0.752 13 E HN -0.215 8.233 8.360 0.294 0.089 0.447 14 V N 0.085 120.058 119.914 0.100 0.000 2.250 14 V HA -0.469 3.665 4.120 0.025 0.000 0.253 14 V C 2.570 178.723 176.094 0.098 0.000 1.065 14 V CA 3.389 65.726 62.300 0.061 0.000 1.039 14 V CB -0.006 31.841 31.823 0.040 0.000 0.647 14 V HN -0.066 8.183 8.190 0.098 0.000 0.446 15 L N -2.883 118.415 121.223 0.124 0.000 2.072 15 L HA -0.212 4.208 4.340 0.135 0.000 0.205 15 L C 0.943 177.900 176.870 0.145 0.000 1.079 15 L CA 1.432 56.354 54.840 0.137 0.000 0.752 15 L CB 0.823 42.964 42.059 0.137 0.000 0.906 15 L HN -0.388 7.921 8.230 0.130 0.000 0.436 16 G N -2.210 106.684 108.800 0.157 0.000 2.215 16 G HA2 -0.290 3.797 3.960 0.137 0.000 0.198 16 G HA3 -0.290 3.746 3.960 0.127 0.000 0.198 16 G C -0.988 173.994 174.900 0.137 0.000 1.047 16 G CA -0.140 45.044 45.100 0.140 0.000 0.747 16 G HN -0.006 8.216 8.290 0.175 0.173 0.495 17 V N -4.741 115.283 119.914 0.182 0.000 3.158 17 V HA 0.594 4.787 4.120 0.122 0.000 0.311 17 V C -1.955 174.247 176.094 0.179 0.000 1.181 17 V CA -2.471 59.933 62.300 0.174 0.000 1.054 17 V CB 2.309 34.249 31.823 0.194 0.000 1.085 17 V HN -0.390 7.938 8.190 0.230 0.000 0.446 18 Q N -0.881 118.975 119.800 0.094 0.000 2.204 18 Q HA 0.192 4.463 4.340 -0.115 0.000 0.254 18 Q C 1.653 177.575 176.000 -0.130 0.000 0.981 18 Q CA -1.844 53.929 55.803 -0.049 0.000 0.897 18 Q CB 1.705 30.417 28.738 -0.044 0.000 1.273 18 Q HN -0.096 8.230 8.270 0.093 0.000 0.464 19 A N 1.560 124.113 122.820 -0.446 0.000 1.972 19 A HA -0.087 3.947 4.320 -0.478 0.000 0.219 19 A C 0.409 177.957 177.584 -0.062 0.000 1.169 19 A CA 2.538 54.317 52.037 -0.430 0.000 0.635 19 A CB -0.374 18.324 19.000 -0.504 0.000 0.810 19 A HN 0.350 8.223 8.150 -0.462 0.000 0.446 20 S N -1.625 114.039 115.700 -0.060 0.000 2.754 20 S HA -0.042 4.430 4.470 0.004 0.000 0.223 20 S C -0.272 174.343 174.600 0.025 0.000 0.951 20 S CA -0.181 58.015 58.200 -0.008 0.000 0.954 20 S CB -0.598 62.590 63.200 -0.020 0.000 0.780 20 S HN -0.049 8.183 8.310 -0.101 0.017 0.509 21 A N 1.616 124.469 122.820 0.056 0.000 2.327 21 A HA 0.007 4.361 4.320 0.056 0.000 0.255 21 A C -0.625 177.006 177.584 0.078 0.000 1.099 21 A CA -0.253 51.830 52.037 0.077 0.000 0.801 21 A CB 0.541 19.612 19.000 0.119 0.000 1.062 21 A HN -0.477 7.495 8.150 0.064 0.215 0.496 22 S N -1.217 114.524 115.700 0.069 0.000 2.646 22 S HA 0.308 4.810 4.470 0.054 0.000 0.276 22 S C -0.040 174.602 174.600 0.071 0.000 1.222 22 S CA -1.659 56.577 58.200 0.060 0.000 1.014 22 S CB -0.147 63.081 63.200 0.047 0.000 0.991 22 S HN 0.049 8.398 8.310 0.066 0.000 0.533 23 P HA 0.002 4.463 4.420 0.070 0.000 0.234 23 P C 0.687 178.033 177.300 0.076 0.000 1.167 23 P CA 1.666 64.804 63.100 0.063 0.000 0.763 23 P CB 0.327 32.052 31.700 0.042 0.000 0.835 24 E N -1.191 119.048 120.200 0.065 0.000 2.201 24 E HA -0.093 4.298 4.350 0.069 0.000 0.193 24 E C 1.307 177.945 176.600 0.063 0.000 0.957 24 E CA 2.380 58.817 56.400 0.062 0.000 0.858 24 E CB -0.039 29.687 29.700 0.044 0.000 0.816 24 E HN 0.258 8.581 8.360 0.058 0.072 0.475 25 D N 0.228 120.667 120.400 0.064 0.000 2.097 25 D HA -0.276 4.394 4.640 0.050 0.000 0.195 25 D C 2.157 178.504 176.300 0.079 0.000 0.989 25 D CA 3.936 57.974 54.000 0.064 0.000 0.827 25 D CB -0.466 40.374 40.800 0.066 0.000 0.966 25 D HN 0.059 8.467 8.370 0.063 0.000 0.456 26 I N -1.428 119.206 120.570 0.106 0.000 2.208 26 I HA -0.566 3.682 4.170 0.130 0.000 0.245 26 I C 1.419 177.611 176.117 0.125 0.000 1.097 26 I CA 4.243 65.625 61.300 0.136 0.000 1.363 26 I CB -0.261 37.837 38.000 0.162 0.000 1.051 26 I HN -0.631 7.643 8.210 0.106 0.000 0.413 27 K N 0.248 120.720 120.400 0.121 0.000 1.985 27 K HA -0.503 3.729 4.320 -0.147 0.000 0.210 27 K C 1.831 178.423 176.600 -0.013 0.000 1.047 27 K CA 3.849 60.154 56.287 0.029 0.000 0.932 27 K CB -0.166 32.397 32.500 0.104 0.000 0.716 27 K HN -0.331 7.999 8.250 0.134 0.000 0.439 28 K N -2.404 118.005 120.400 0.015 0.000 2.063 28 K HA -0.316 3.992 4.320 -0.021 0.000 0.208 28 K C 2.335 178.924 176.600 -0.020 0.000 1.048 28 K CA 2.911 59.195 56.287 -0.005 0.000 0.928 28 K CB -0.435 32.070 32.500 0.008 0.000 0.713 28 K HN -0.276 7.996 8.250 0.037 0.000 0.442 29 A N -0.743 122.086 122.820 0.014 0.000 1.865 29 A HA -0.296 4.027 4.320 0.005 0.000 0.217 29 A C 1.790 179.369 177.584 -0.007 0.000 1.191 29 A CA 2.770 54.819 52.037 0.020 0.000 0.623 29 A CB -1.046 17.991 19.000 0.063 0.000 0.826 29 A HN 0.235 8.300 8.150 0.036 0.106 0.444 30 Y N -0.216 120.000 120.300 -0.140 0.000 2.030 30 Y HA -0.551 3.917 4.550 -0.137 0.000 0.274 30 Y C 1.750 177.512 175.900 -0.229 0.000 1.153 30 Y CA 3.207 61.173 58.100 -0.222 0.000 1.115 30 Y CB -0.223 37.958 38.460 -0.466 0.000 0.969 30 Y HN -0.055 8.279 8.280 0.090 0.000 0.488 31 R N -1.986 118.128 120.500 -0.644 0.000 2.162 31 R HA -0.561 3.164 4.340 -1.026 0.000 0.245 31 R C 2.509 178.553 176.300 -0.428 0.000 1.129 31 R CA 3.658 59.376 56.100 -0.636 0.000 0.940 31 R CB -0.482 29.674 30.300 -0.241 0.000 0.875 31 R HN -0.325 7.829 8.270 -0.193 0.000 0.437 32 K N -1.928 118.329 120.400 -0.238 0.000 2.063 32 K HA -0.264 3.979 4.320 -0.128 0.000 0.208 32 K C 2.590 179.105 176.600 -0.143 0.000 1.048 32 K CA 2.344 58.542 56.287 -0.147 0.000 0.928 32 K CB -0.498 31.951 32.500 -0.086 0.000 0.713 32 K HN -0.664 7.472 8.250 -0.190 0.000 0.442 33 L N -0.818 120.314 121.223 -0.152 0.000 1.989 33 L HA -0.437 3.910 4.340 0.012 0.000 0.211 33 L C 1.804 178.626 176.870 -0.081 0.000 1.071 33 L CA 3.111 57.920 54.840 -0.052 0.000 0.749 33 L CB -0.655 41.414 42.059 0.016 0.000 0.890 33 L HN 0.217 8.161 8.230 -0.172 0.182 0.431 34 A N -1.423 121.177 122.820 -0.367 0.000 1.915 34 A HA -0.470 3.477 4.320 -0.622 0.000 0.220 34 A C 1.238 178.843 177.584 0.035 0.000 1.198 34 A CA 3.217 54.955 52.037 -0.498 0.000 0.647 34 A CB -0.541 17.898 19.000 -0.935 0.000 0.825 34 A HN 0.254 7.950 8.150 -0.580 0.106 0.456 35 L N -3.450 117.795 121.223 0.036 0.000 2.056 35 L HA -0.335 4.187 4.340 0.303 0.000 0.207 35 L C 2.680 179.622 176.870 0.120 0.000 1.078 35 L CA 2.356 57.277 54.840 0.136 0.000 0.749 35 L CB -0.169 41.889 42.059 -0.001 0.000 0.901 35 L HN -0.773 7.390 8.230 -0.109 0.001 0.433 36 R N 0.070 120.580 120.500 0.017 0.000 2.080 36 R HA -0.289 3.989 4.340 -0.103 0.000 0.236 36 R C 1.486 177.731 176.300 -0.092 0.000 1.137 36 R CA 3.269 59.315 56.100 -0.091 0.000 0.943 36 R CB 0.180 30.372 30.300 -0.181 0.000 0.846 36 R HN -0.210 7.974 8.270 -0.016 0.076 0.431 37 W N -4.269 117.072 121.300 0.070 0.000 3.434 37 W HA -0.022 4.685 4.660 0.079 0.000 0.297 37 W C -1.337 175.291 176.519 0.180 0.000 1.295 37 W CA -0.782 56.620 57.345 0.094 0.000 1.731 37 W CB -0.234 29.260 29.460 0.056 0.000 1.070 37 W HN -0.179 8.139 8.180 0.229 0.000 0.726 38 H N 2.491 121.742 119.070 0.302 0.000 2.848 38 H HA 0.024 4.854 4.556 0.457 0.000 0.341 38 H C -0.333 175.096 175.328 0.169 0.000 1.060 38 H CA 1.220 57.441 56.048 0.289 0.000 1.444 38 H CB 2.193 32.074 29.762 0.198 0.000 1.446 38 H HN -0.774 7.485 8.280 0.365 0.240 0.583 39 P HA -0.103 4.393 4.420 0.126 0.000 0.216 39 P C 1.157 178.573 177.300 0.193 0.000 1.153 39 P CA 2.328 65.491 63.100 0.105 0.000 0.844 39 P CB 0.527 32.202 31.700 -0.042 0.000 0.787 40 D N -0.767 119.860 120.400 0.378 0.000 2.144 40 D HA -0.217 4.500 4.640 0.129 0.000 0.199 40 D C 1.187 177.562 176.300 0.124 0.000 0.984 40 D CA 2.360 56.497 54.000 0.228 0.000 0.834 40 D CB -0.285 40.641 40.800 0.210 0.000 0.955 40 D HN -0.384 8.345 8.370 0.598 0.000 0.465 41 K N -4.097 116.393 120.400 0.150 0.000 2.288 41 K HA -0.033 4.282 4.320 -0.008 0.000 0.201 41 K C 0.008 176.636 176.600 0.047 0.000 1.048 41 K CA 0.416 56.728 56.287 0.043 0.000 0.956 41 K CB 0.357 32.871 32.500 0.023 0.000 0.746 41 K HN -0.634 7.809 8.250 0.347 0.015 0.461 42 N N 0.048 118.798 118.700 0.084 0.000 2.546 42 N HA 0.408 5.164 4.740 0.027 0.000 0.238 42 N C -2.023 173.519 175.510 0.053 0.000 0.984 42 N CA -2.090 50.994 53.050 0.056 0.000 0.935 42 N CB 1.400 39.932 38.487 0.075 0.000 1.122 42 N HN -0.765 7.527 8.380 0.136 0.170 0.510 43 P HA -0.139 4.299 4.420 0.030 0.000 0.214 43 P C 0.474 177.791 177.300 0.029 0.000 1.162 43 P CA 2.008 65.124 63.100 0.027 0.000 0.874 43 P CB 0.542 32.251 31.700 0.016 0.000 0.784 44 D N -1.541 118.875 120.400 0.026 0.000 2.177 44 D HA -0.262 4.392 4.640 0.022 0.000 0.189 44 D C -0.579 175.743 176.300 0.037 0.000 1.002 44 D CA 2.359 56.375 54.000 0.027 0.000 0.845 44 D CB 0.228 41.044 40.800 0.026 0.000 0.960 44 D HN 0.245 8.628 8.370 0.021 0.000 0.447 45 N N -3.168 115.563 118.700 0.052 0.000 2.448 45 N HA 0.022 4.792 4.740 0.050 0.000 0.279 45 N C -0.738 174.817 175.510 0.075 0.000 1.025 45 N CA -0.700 52.388 53.050 0.063 0.000 0.898 45 N CB 0.864 39.400 38.487 0.081 0.000 1.303 45 N HN -0.209 8.204 8.380 0.054 0.000 0.495 46 K N 2.178 122.612 120.400 0.057 0.000 2.121 46 K HA 0.039 4.400 4.320 0.069 0.000 0.203 46 K C 0.974 177.602 176.600 0.046 0.000 1.041 46 K CA 2.892 59.210 56.287 0.053 0.000 0.969 46 K CB 0.581 33.100 32.500 0.032 0.000 0.799 46 K HN 0.353 8.630 8.250 0.045 0.000 0.456 47 E N -0.498 119.722 120.200 0.034 0.000 2.023 47 E HA -0.384 3.971 4.350 0.009 0.000 0.196 47 E C 1.815 178.440 176.600 0.040 0.000 1.003 47 E CA 3.615 60.030 56.400 0.024 0.000 0.809 47 E CB -0.723 28.988 29.700 0.018 0.000 0.755 47 E HN 0.264 8.644 8.360 0.032 0.000 0.449 48 E N -2.298 117.938 120.200 0.059 0.000 2.108 48 E HA -0.389 3.985 4.350 0.039 0.000 0.203 48 E C 1.707 178.371 176.600 0.105 0.000 1.022 48 E CA 3.296 59.740 56.400 0.074 0.000 0.823 48 E CB -0.486 29.279 29.700 0.109 0.000 0.744 48 E HN 0.395 8.790 8.360 0.057 0.000 0.456 49 A N -1.599 121.328 122.820 0.178 0.000 1.877 49 A HA -0.285 4.312 4.320 0.462 0.000 0.216 49 A C 2.234 179.922 177.584 0.173 0.000 1.186 49 A CA 2.868 55.074 52.037 0.281 0.000 0.620 49 A CB -0.897 18.271 19.000 0.278 0.000 0.822 49 A HN -0.273 7.971 8.150 0.157 0.000 0.443 50 E N -1.282 118.964 120.200 0.077 0.000 2.068 50 E HA -0.557 3.775 4.350 -0.029 0.000 0.207 50 E C 2.392 179.034 176.600 0.070 0.000 1.032 50 E CA 3.256 59.669 56.400 0.021 0.000 0.839 50 E CB -0.231 29.450 29.700 -0.033 0.000 0.758 50 E HN -0.174 8.163 8.360 0.062 0.060 0.457 51 K N -1.165 119.251 120.400 0.026 0.000 2.052 51 K HA -0.455 3.872 4.320 0.011 0.000 0.215 51 K C 2.302 178.888 176.600 -0.023 0.000 1.053 51 K CA 3.329 59.614 56.287 -0.003 0.000 0.934 51 K CB -0.531 31.946 32.500 -0.038 0.000 0.717 51 K HN -0.506 7.755 8.250 0.018 0.000 0.450 52 K N -2.290 118.047 120.400 -0.105 0.000 2.113 52 K HA -0.347 3.772 4.320 -0.334 0.000 0.208 52 K C 2.448 179.019 176.600 -0.047 0.000 1.047 52 K CA 2.981 59.110 56.287 -0.264 0.000 0.928 52 K CB -0.782 31.309 32.500 -0.682 0.000 0.716 52 K HN -0.792 7.401 8.250 -0.096 0.000 0.446 53 F N 0.665 120.595 119.950 -0.034 0.000 2.126 53 F HA -0.450 4.112 4.527 0.059 0.000 0.299 53 F C 1.624 177.446 175.800 0.036 0.000 1.096 53 F CA 3.927 61.936 58.000 0.015 0.000 1.255 53 F CB -0.052 38.923 39.000 -0.042 0.000 0.997 53 F HN 0.015 8.348 8.300 0.239 0.111 0.479 54 K N -0.759 119.807 120.400 0.276 0.000 2.097 54 K HA -0.279 4.199 4.320 0.263 0.000 0.205 54 K C 2.308 178.955 176.600 0.079 0.000 1.050 54 K CA 2.423 58.821 56.287 0.185 0.000 0.938 54 K CB -0.397 32.173 32.500 0.117 0.000 0.718 54 K HN -0.554 7.754 8.250 0.241 0.087 0.442 55 L N -0.577 120.662 121.223 0.027 0.000 2.005 55 L HA -0.365 3.989 4.340 0.022 0.000 0.207 55 L C 1.590 178.472 176.870 0.019 0.000 1.072 55 L CA 3.659 58.501 54.840 0.003 0.000 0.744 55 L CB -0.108 41.915 42.059 -0.059 0.000 0.895 55 L HN -0.211 7.944 8.230 0.016 0.084 0.433 56 V N -1.313 118.606 119.914 0.009 0.000 2.453 56 V HA -0.498 3.676 4.120 0.090 0.000 0.252 56 V C 1.592 177.808 176.094 0.204 0.000 1.068 56 V CA 3.895 66.248 62.300 0.089 0.000 1.070 56 V CB -0.336 31.510 31.823 0.039 0.000 0.664 56 V HN 0.372 8.539 8.190 -0.038 0.000 0.461 57 S N 0.114 115.904 115.700 0.150 0.000 2.388 57 S HA -0.196 4.226 4.470 -0.080 0.000 0.223 57 S C 2.023 176.592 174.600 -0.052 0.000 1.034 57 S CA 3.475 61.730 58.200 0.091 0.000 0.963 57 S CB -0.327 62.977 63.200 0.174 0.000 0.827 57 S HN -0.630 7.609 8.310 0.084 0.121 0.481 58 E N 3.021 123.195 120.200 -0.042 0.000 2.023 58 E HA -0.336 3.928 4.350 -0.143 0.000 0.196 58 E C 1.946 178.371 176.600 -0.292 0.000 1.003 58 E CA 2.971 59.293 56.400 -0.130 0.000 0.809 58 E CB -0.152 29.513 29.700 -0.058 0.000 0.755 58 E HN 0.020 8.208 8.360 0.010 0.178 0.449 59 A N -1.594 121.074 122.820 -0.253 0.000 1.908 59 A HA -0.278 3.405 4.320 -1.061 0.000 0.218 59 A C 1.606 178.970 177.584 -0.366 0.000 1.181 59 A CA 3.048 54.810 52.037 -0.458 0.000 0.627 59 A CB -1.041 17.907 19.000 -0.087 0.000 0.818 59 A HN 0.038 8.134 8.150 -0.089 0.000 0.445 60 Y N -1.091 119.011 120.300 -0.329 0.000 2.132 60 Y HA -0.475 3.922 4.550 -0.255 0.000 0.280 60 Y C 1.850 177.533 175.900 -0.362 0.000 1.193 60 Y CA 2.794 60.675 58.100 -0.364 0.000 1.157 60 Y CB -0.329 37.726 38.460 -0.676 0.000 0.966 60 Y HN -0.510 7.743 8.280 -0.044 0.000 0.511 61 E N -2.227 117.541 120.200 -0.721 0.000 2.051 61 E HA -0.258 3.516 4.350 -0.960 0.000 0.189 61 E C 2.331 178.617 176.600 -0.524 0.000 0.979 61 E CA 2.388 58.353 56.400 -0.724 0.000 0.803 61 E CB -0.286 29.101 29.700 -0.523 0.000 0.761 61 E HN -0.636 7.413 8.360 -0.500 0.010 0.451 62 V N 0.483 120.062 119.914 -0.558 0.000 2.317 62 V HA -0.481 3.360 4.120 -0.464 0.000 0.251 62 V C 1.544 177.375 176.094 -0.438 0.000 1.065 62 V CA 4.607 66.550 62.300 -0.594 0.000 1.049 62 V CB -0.142 30.999 31.823 -1.137 0.000 0.651 62 V HN -0.326 7.453 8.190 -0.591 0.057 0.450 63 L N -5.446 115.524 121.223 -0.421 0.000 2.145 63 L HA -0.096 4.122 4.340 -0.203 0.000 0.201 63 L C 1.699 178.455 176.870 -0.190 0.000 1.075 63 L CA 1.433 56.116 54.840 -0.262 0.000 0.773 63 L CB 0.336 42.243 42.059 -0.253 0.000 0.936 63 L HN -0.218 7.713 8.230 -0.478 0.012 0.451 64 S N -1.290 114.249 115.700 -0.269 0.000 2.389 64 S HA -0.331 4.062 4.470 -0.128 0.000 0.231 64 S C 0.797 175.285 174.600 -0.186 0.000 1.052 64 S CA 2.680 60.731 58.200 -0.248 0.000 1.053 64 S CB -0.001 62.885 63.200 -0.524 0.000 0.886 64 S HN -0.408 7.585 8.310 -0.358 0.102 0.456 65 D N -1.448 118.823 120.400 -0.216 0.000 2.344 65 D HA 0.083 4.644 4.640 -0.131 0.000 0.244 65 D C 0.844 177.088 176.300 -0.094 0.000 1.134 65 D CA 0.145 54.055 54.000 -0.150 0.000 0.930 65 D CB 1.667 42.367 40.800 -0.166 0.000 1.175 65 D HN -0.353 7.842 8.370 -0.282 0.007 0.437 66 S N 4.406 120.068 115.700 -0.063 0.000 2.388 66 S HA -0.177 4.281 4.470 -0.020 0.000 0.223 66 S C 1.388 175.973 174.600 -0.025 0.000 1.034 66 S CA 2.604 60.785 58.200 -0.032 0.000 0.963 66 S CB 0.551 63.738 63.200 -0.023 0.000 0.827 66 S HN 0.329 8.599 8.310 -0.066 0.000 0.481 67 K N 0.705 121.082 120.400 -0.037 0.000 2.025 67 K HA -0.270 4.041 4.320 -0.016 0.000 0.207 67 K C 1.672 178.255 176.600 -0.028 0.000 1.049 67 K CA 3.318 59.587 56.287 -0.029 0.000 0.933 67 K CB -0.515 31.962 32.500 -0.037 0.000 0.714 67 K HN -0.508 7.921 8.250 -0.049 -0.209 0.438 68 K N -0.725 119.638 120.400 -0.061 0.000 2.057 68 K HA -0.277 4.011 4.320 -0.055 0.000 0.207 68 K C 2.315 178.900 176.600 -0.025 0.000 1.049 68 K CA 3.308 59.549 56.287 -0.077 0.000 0.931 68 K CB -0.572 31.827 32.500 -0.168 0.000 0.714 68 K HN -0.026 8.176 8.250 -0.081 0.000 0.440 69 R N -0.500 119.981 120.500 -0.031 0.000 2.070 69 R HA -0.341 4.059 4.340 0.053 -0.029 0.233 69 R C 2.210 178.578 176.300 0.114 0.000 1.137 69 R CA 3.769 59.895 56.100 0.043 0.000 0.945 69 R CB -0.167 30.147 30.300 0.024 0.000 0.845 69 R HN -0.591 7.641 8.270 -0.063 0.000 0.430 70 S N 0.360 116.098 115.700 0.064 0.000 2.356 70 S HA -0.333 4.177 4.470 0.067 0.000 0.223 70 S C 2.044 176.681 174.600 0.061 0.000 1.032 70 S CA 4.258 62.492 58.200 0.057 0.000 1.005 70 S CB -0.137 63.080 63.200 0.029 0.000 0.867 70 S HN -0.233 8.096 8.310 0.033 0.000 0.449 71 L N 1.004 122.262 121.223 0.059 0.000 2.042 71 L HA -0.419 3.944 4.340 0.038 0.000 0.210 71 L C 1.771 178.711 176.870 0.116 0.000 1.076 71 L CA 3.329 58.206 54.840 0.062 0.000 0.749 71 L CB -0.168 41.916 42.059 0.043 0.000 0.893 71 L HN 0.124 8.271 8.230 0.044 0.109 0.432 72 Y N -0.298 120.018 120.300 0.027 0.000 2.200 72 Y HA -0.442 4.143 4.550 0.059 0.000 0.290 72 Y C 1.412 177.369 175.900 0.096 0.000 1.137 72 Y CA 2.301 60.444 58.100 0.071 0.000 1.163 72 Y CB -0.114 38.414 38.460 0.113 0.000 0.988 72 Y HN -0.121 8.300 8.280 0.235 0.000 0.518 73 D N -0.636 119.768 120.400 0.006 0.000 2.077 73 D HA -0.399 4.145 4.640 -0.160 0.000 0.193 73 D C 1.874 178.126 176.300 -0.079 0.000 0.989 73 D CA 3.323 57.288 54.000 -0.058 0.000 0.831 73 D CB 0.252 41.092 40.800 0.067 0.000 0.979 73 D HN -0.030 8.356 8.370 0.147 0.071 0.449 74 R N -1.597 118.888 120.500 -0.024 0.000 2.119 74 R HA -0.413 3.913 4.340 -0.024 0.000 0.246 74 R C 2.347 178.623 176.300 -0.041 0.000 1.146 74 R CA 2.448 58.533 56.100 -0.024 0.000 0.962 74 R CB -0.634 29.663 30.300 -0.004 0.000 0.863 74 R HN 0.088 8.363 8.270 0.008 0.000 0.442 75 A N -1.549 121.241 122.820 -0.050 0.000 1.859 75 A HA -0.268 4.036 4.320 -0.026 0.000 0.217 75 A C -0.318 177.219 177.584 -0.078 0.000 1.198 75 A CA 1.851 53.857 52.037 -0.052 0.000 0.629 75 A CB 0.164 19.144 19.000 -0.035 0.000 0.830 75 A HN -0.571 7.545 8.150 -0.038 0.012 0.446 76 G N -4.308 104.401 108.800 -0.152 0.000 2.526 76 G HA2 -0.224 3.647 3.960 -0.148 0.000 0.250 76 G HA3 -0.224 3.687 3.960 -0.082 0.000 0.250 76 G C -0.878 173.936 174.900 -0.143 0.000 1.289 76 G CA -0.742 44.276 45.100 -0.135 0.000 0.947 76 G HN -0.882 7.269 8.290 -0.231 0.000 0.517 77 C N 0.006 119.258 119.300 -0.081 0.000 2.388 77 C HA -0.274 4.155 4.460 -0.051 0.000 0.277 77 C C 0.582 175.564 174.990 -0.013 0.000 1.210 77 C CA 2.082 61.075 59.018 -0.043 0.000 1.743 77 C CB 0.186 27.916 27.740 -0.016 0.000 2.047 77 C HN 0.110 8.301 8.230 -0.065 0.000 0.458 78 D N -1.392 119.010 120.400 0.004 0.000 2.256 78 D HA 0.095 4.769 4.640 0.057 0.000 0.250 78 D C -0.439 175.878 176.300 0.029 0.000 1.093 78 D CA 0.145 54.170 54.000 0.041 0.000 0.882 78 D CB 2.328 43.166 40.800 0.063 0.000 1.185 78 D HN -0.071 8.297 8.370 -0.003 0.000 0.437 79 S N 3.846 119.565 115.700 0.033 0.000 2.545 79 S HA 0.085 4.543 4.470 -0.021 0.000 0.232 79 S C 0.407 174.982 174.600 -0.042 0.000 1.070 79 S CA 1.378 59.555 58.200 -0.038 0.000 0.923 79 S CB 0.691 63.825 63.200 -0.111 0.000 0.806 79 S HN 0.239 8.587 8.310 0.062 0.000 0.506 80 W N -0.189 121.121 121.300 0.016 0.000 2.358 80 W HA -0.258 4.410 4.660 0.014 0.000 0.303 80 W C -0.189 176.335 176.519 0.008 0.000 1.208 80 W CA 0.873 58.225 57.345 0.011 0.000 1.274 80 W CB 0.546 30.010 29.460 0.007 0.000 1.138 80 W HN -0.768 7.664 8.180 0.186 -0.140 0.515 81 R N -2.091 118.558 120.500 0.248 0.000 2.288 81 R HA 0.211 4.639 4.340 0.147 0.000 0.326 81 R C -0.801 175.549 176.300 0.083 0.000 0.959 81 R CA -1.062 55.125 56.100 0.144 0.000 0.834 81 R CB 0.299 30.665 30.300 0.110 0.000 1.157 81 R HN -0.842 7.795 8.270 0.242 -0.222 0.470 82 A N 4.601 127.459 122.820 0.063 0.000 1.887 82 A HA 0.069 4.404 4.320 0.025 0.000 0.212 82 A C 0.342 177.941 177.584 0.026 0.000 1.198 82 A CA 0.831 52.888 52.037 0.034 0.000 0.628 82 A CB 0.616 19.631 19.000 0.025 0.000 0.847 82 A HN 0.086 8.280 8.150 0.073 0.000 0.449 83 G N -1.200 107.618 108.800 0.030 0.000 2.690 83 G HA2 -0.149 3.821 3.960 0.016 0.000 0.294 83 G HA3 -0.149 3.825 3.960 0.022 0.000 0.294 83 G C -0.083 174.829 174.900 0.020 0.000 0.793 83 G CA -0.077 45.036 45.100 0.022 0.000 1.818 83 G HN -0.102 8.210 8.290 0.038 0.000 0.515 84 G N 1.691 110.500 108.800 0.015 0.000 4.876 84 G HA2 -0.011 3.957 3.960 0.013 0.000 0.219 84 G HA3 -0.011 3.959 3.960 0.016 0.000 0.219 84 G C -0.360 174.544 174.900 0.007 0.000 0.877 84 G CA 0.036 45.144 45.100 0.013 0.000 0.718 84 G HN -0.238 8.059 8.290 0.012 0.000 0.518 85 G N -0.034 108.768 108.800 0.005 0.000 3.392 85 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.185 85 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.185 85 G C -0.731 174.170 174.900 0.001 0.000 1.206 85 G CA -0.016 45.085 45.100 0.001 0.000 0.776 85 G HN -0.242 8.051 8.290 0.006 0.000 0.697 86 A N 1.760 124.580 122.820 0.000 0.000 2.350 86 A HA 0.307 4.627 4.320 0.000 0.000 0.293 86 A C -0.121 177.464 177.584 0.001 0.000 1.231 86 A CA -0.342 51.695 52.037 0.000 0.000 0.883 86 A CB 0.210 19.209 19.000 -0.001 0.000 1.133 86 A HN -0.072 8.077 8.150 -0.001 0.000 0.533 87 S N 2.698 118.399 115.700 0.002 0.000 2.525 87 S HA -0.085 4.387 4.470 0.003 0.000 0.285 87 S C 0.337 174.938 174.600 0.002 0.000 1.283 87 S CA 0.078 58.280 58.200 0.002 0.000 1.072 87 S CB 0.428 63.629 63.200 0.002 0.000 0.867 87 S HN 0.270 8.581 8.310 0.001 0.000 0.492 88 G N 2.881 111.682 108.800 0.002 0.000 4.314 88 G HA2 -0.012 3.949 3.960 0.001 0.000 0.249 88 G HA3 -0.012 3.948 3.960 0.001 0.000 0.249 88 G C -2.595 172.306 174.900 0.002 0.000 3.443 88 G CA -0.174 44.927 45.100 0.002 0.000 0.602 88 G HN 0.103 8.394 8.290 0.003 0.000 0.241 89 P HA 0.152 4.574 4.420 0.003 0.000 0.270 89 P C -1.278 176.023 177.300 0.002 0.000 1.242 89 P CA -0.196 62.905 63.100 0.003 0.000 0.768 89 P CB 0.442 32.144 31.700 0.003 0.000 0.820 90 S N 2.724 118.425 115.700 0.002 0.000 2.548 90 S HA 0.221 4.692 4.470 0.002 0.000 0.276 90 S C -0.779 173.822 174.600 0.002 0.000 1.129 90 S CA -0.159 58.042 58.200 0.002 0.000 0.931 90 S CB 1.848 65.049 63.200 0.001 0.000 1.068 90 S HN 0.088 8.400 8.310 0.003 0.000 0.480 91 S N 2.522 118.223 115.700 0.002 0.000 2.599 91 S HA 0.452 4.923 4.470 0.002 0.000 0.294 91 S C -0.188 174.413 174.600 0.001 0.000 1.094 91 S CA -0.105 58.097 58.200 0.002 0.000 0.931 91 S CB 0.770 63.971 63.200 0.002 0.000 1.093 91 S HN 0.209 8.520 8.310 0.002 0.000 0.488 92 G N 0.000 108.801 108.800 0.001 0.000 5.446 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 92 G CA 0.000 45.101 45.100 0.001 0.000 0.502 92 G HN 0.000 8.291 8.290 0.002 0.000 0.925