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 2dnm_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPDV DGMITLKVDN LTYRTSPDSL RRVFEKYGRV GDVYIPREPH DATA SEQUENCE TKAPRGFAFV RFHDRRDAQD AEAAMDGAEL DGRELRVQVA RYGRRDLSGP DATA SEQUENCE SSG 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 3.959 3.960 -0.002 0.000 0.244 1 G C 0.000 174.899 174.900 -0.002 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 2 S N 1.778 117.477 115.700 -0.002 0.000 2.707 2 S HA 0.174 4.643 4.470 -0.002 0.000 0.312 2 S C 0.162 174.761 174.600 -0.001 0.000 1.116 2 S CA -0.565 57.634 58.200 -0.002 0.000 1.078 2 S CB 1.501 64.700 63.200 -0.002 0.000 0.997 2 S HN -0.047 8.262 8.310 -0.002 0.000 0.477 3 S N 5.661 121.360 115.700 -0.001 0.000 2.715 3 S HA -0.188 4.282 4.470 -0.001 0.000 0.318 3 S C 0.479 175.079 174.600 -0.000 0.000 1.242 3 S CA 1.444 59.643 58.200 -0.001 0.000 1.044 3 S CB 0.264 63.463 63.200 -0.001 0.000 0.760 3 S HN 0.340 8.649 8.310 -0.002 0.000 0.501 4 G N 2.901 111.701 108.800 -0.000 0.000 5.362 4 G HA2 0.030 3.990 3.960 0.000 0.000 0.208 4 G HA3 0.030 3.990 3.960 -0.000 0.000 0.208 4 G C -1.446 173.454 174.900 -0.000 0.000 1.166 4 G CA 0.179 45.279 45.100 -0.000 0.000 0.659 4 G HN 0.182 8.472 8.290 -0.000 0.000 0.249 5 S N 0.105 115.805 115.700 0.000 0.000 2.688 5 S HA 0.429 4.898 4.470 -0.001 0.000 0.275 5 S C -2.024 172.576 174.600 0.000 0.000 1.175 5 S CA -0.532 57.668 58.200 -0.001 0.000 0.818 5 S CB 1.873 65.072 63.200 -0.001 0.000 1.157 5 S HN -0.108 8.203 8.310 0.001 0.000 0.482 6 S N -0.340 115.359 115.700 -0.002 0.000 2.565 6 S HA 0.160 4.630 4.470 0.001 0.000 0.269 6 S C -0.769 173.827 174.600 -0.007 0.000 1.153 6 S CA -0.027 58.171 58.200 -0.003 0.000 0.835 6 S CB 2.254 65.452 63.200 -0.004 0.000 1.122 6 S HN 0.063 8.371 8.310 -0.003 0.000 0.462 7 G N 1.279 110.074 108.800 -0.009 0.000 2.539 7 G HA2 -0.198 3.747 3.960 -0.025 0.000 0.230 7 G HA3 -0.198 3.754 3.960 -0.014 0.000 0.230 7 G C -2.130 172.766 174.900 -0.007 0.000 1.758 7 G CA 0.137 45.228 45.100 -0.014 0.000 1.433 7 G HN 0.401 8.688 8.290 -0.005 0.000 0.494 8 P HA 0.244 4.664 4.420 0.000 0.000 0.254 8 P C -2.012 175.290 177.300 0.002 0.000 1.631 8 P CA -0.068 63.032 63.100 -0.001 0.000 0.861 8 P CB -1.765 29.934 31.700 -0.002 0.000 1.663 9 D N -1.863 118.539 120.400 0.004 0.000 2.685 9 D HA -0.017 4.626 4.640 0.006 0.000 0.236 9 D C -2.120 174.187 176.300 0.012 0.000 1.233 9 D CA -0.103 53.900 54.000 0.006 0.000 0.760 9 D CB 1.615 42.417 40.800 0.003 0.000 1.410 9 D HN -0.500 7.743 8.370 0.005 0.130 0.439 10 V N 2.120 122.041 119.914 0.012 0.000 2.340 10 V HA 0.111 4.246 4.120 0.025 0.000 0.277 10 V C -0.252 175.848 176.094 0.009 0.000 1.017 10 V CA -0.512 61.799 62.300 0.017 0.000 0.820 10 V CB 1.398 33.234 31.823 0.022 0.000 1.028 10 V HN 0.196 8.390 8.190 0.007 0.000 0.436 11 D N 7.584 127.990 120.400 0.010 0.000 2.077 11 D HA -0.160 4.480 4.640 0.001 0.000 0.193 11 D C 0.495 176.795 176.300 0.000 0.000 0.989 11 D CA 1.637 55.639 54.000 0.004 0.000 0.831 11 D CB 0.543 41.346 40.800 0.005 0.000 0.979 11 D HN 0.423 8.801 8.370 0.014 0.000 0.449 12 G N -1.685 107.117 108.800 0.004 0.000 4.193 12 G HA2 0.070 4.025 3.960 -0.008 0.000 0.265 12 G HA3 0.070 4.025 3.960 -0.008 0.000 0.265 12 G C -1.356 173.546 174.900 0.004 0.000 3.257 12 G CA -0.402 44.696 45.100 -0.003 0.000 0.596 12 G HN -0.293 8.004 8.290 0.011 0.000 0.281 13 M N 1.626 121.236 119.600 0.017 0.000 2.243 13 M HA -0.205 4.303 4.480 0.047 0.000 0.309 13 M C 0.372 176.682 176.300 0.016 0.000 1.050 13 M CA 0.562 55.883 55.300 0.036 0.000 1.139 13 M CB 0.651 33.284 32.600 0.056 0.000 1.457 13 M HN -0.341 7.959 8.290 0.017 0.000 0.440 14 I N -0.071 120.511 120.570 0.021 0.000 2.634 14 I HA -0.027 4.115 4.170 -0.047 0.000 0.284 14 I C -0.107 176.006 176.117 -0.007 0.000 1.124 14 I CA -0.243 61.037 61.300 -0.033 0.000 1.417 14 I CB -0.773 37.160 38.000 -0.112 0.000 1.396 14 I HN 0.397 8.636 8.210 0.048 0.000 0.571 15 T N 7.096 121.625 114.554 -0.041 0.000 2.824 15 T HA 0.479 5.047 4.350 0.093 -0.163 0.282 15 T C -1.009 173.685 174.700 -0.010 0.000 0.993 15 T CA -0.838 61.275 62.100 0.021 0.000 0.967 15 T CB 2.016 70.887 68.868 0.006 0.000 0.960 15 T HN -0.039 8.160 8.240 -0.068 0.000 0.441 16 L N 5.594 126.836 121.223 0.031 0.000 2.341 16 L HA 0.530 4.822 4.340 -0.079 0.000 0.278 16 L C -1.951 175.004 176.870 0.142 0.000 1.005 16 L CA -1.159 53.656 54.840 -0.042 0.000 0.818 16 L CB 2.722 44.581 42.059 -0.333 0.000 1.259 16 L HN 0.994 9.195 8.230 0.139 0.112 0.418 17 K N 4.201 124.665 120.400 0.107 0.000 2.183 17 K HA 0.669 5.276 4.320 0.073 -0.244 0.274 17 K C -1.489 175.169 176.600 0.096 0.000 1.009 17 K CA -1.165 55.167 56.287 0.075 0.000 0.888 17 K CB 2.159 34.648 32.500 -0.018 0.000 1.078 17 K HN 0.720 8.906 8.250 0.045 0.091 0.459 18 V N 6.497 126.478 119.914 0.112 0.000 2.349 18 V HA 0.637 5.046 4.120 0.129 -0.211 0.284 18 V C -0.859 175.282 176.094 0.078 0.000 1.014 18 V CA -2.298 60.078 62.300 0.127 0.000 0.826 18 V CB 0.362 32.294 31.823 0.182 0.000 1.009 18 V HN 0.062 8.295 8.190 0.071 0.000 0.431 19 D N 7.781 128.221 120.400 0.066 0.000 2.529 19 D HA 0.309 5.175 4.640 0.103 -0.164 0.273 19 D C 0.461 176.786 176.300 0.041 0.000 1.197 19 D CA -1.721 52.320 54.000 0.069 0.000 1.070 19 D CB 2.512 43.343 40.800 0.053 0.000 1.134 19 D HN 0.203 8.607 8.370 0.057 0.000 0.590 20 N N -1.921 116.803 118.700 0.040 0.000 2.735 20 N HA -0.376 4.380 4.740 0.027 0.000 0.248 20 N C -1.349 174.169 175.510 0.013 0.000 1.083 20 N CA 1.263 54.327 53.050 0.024 0.000 0.703 20 N CB -0.750 37.747 38.487 0.018 0.000 1.005 20 N HN 0.245 8.658 8.380 0.054 0.000 0.550 21 L N -1.260 119.968 121.223 0.009 0.000 2.272 21 L HA 0.176 4.508 4.340 -0.014 0.000 0.289 21 L C -0.197 176.669 176.870 -0.006 0.000 1.032 21 L CA -0.480 54.354 54.840 -0.011 0.000 0.810 21 L CB 0.356 42.397 42.059 -0.031 0.000 1.205 21 L HN -0.840 7.384 8.230 0.017 0.016 0.422 22 T N 4.184 118.739 114.554 0.002 0.000 2.860 22 T HA -0.026 4.352 4.350 0.046 0.000 0.299 22 T C 1.051 175.776 174.700 0.042 0.000 1.045 22 T CA -1.724 60.396 62.100 0.035 0.000 1.071 22 T CB 1.669 70.563 68.868 0.043 0.000 0.985 22 T HN 0.299 8.536 8.240 -0.006 0.000 0.537 23 Y N 6.956 127.232 120.300 -0.040 0.000 2.151 23 Y HA -0.363 4.151 4.550 -0.059 0.000 0.284 23 Y C 0.315 176.188 175.900 -0.045 0.000 1.166 23 Y CA 2.965 61.036 58.100 -0.048 0.000 1.163 23 Y CB 0.189 38.623 38.460 -0.042 0.000 0.974 23 Y HN 0.473 8.877 8.280 0.207 0.000 0.511 24 R N -4.402 116.120 120.500 0.037 0.000 2.185 24 R HA -0.313 3.939 4.340 -0.147 0.000 0.247 24 R C 0.683 176.859 176.300 -0.208 0.000 1.159 24 R CA 1.310 57.357 56.100 -0.088 0.000 0.988 24 R CB -0.435 29.893 30.300 0.046 0.000 0.871 24 R HN -0.566 7.859 8.270 0.265 0.004 0.458 25 T N 1.157 115.606 114.554 -0.175 0.000 2.932 25 T HA -0.315 3.963 4.350 -0.121 0.000 0.312 25 T C -0.522 174.051 174.700 -0.211 0.000 1.071 25 T CA 2.919 64.925 62.100 -0.155 0.000 1.128 25 T CB 0.516 69.317 68.868 -0.113 0.000 0.984 25 T HN -0.315 7.673 8.240 -0.125 0.177 0.549 26 S N 4.118 119.724 115.700 -0.158 0.000 2.607 26 S HA 0.537 4.898 4.470 -0.182 0.000 0.273 26 S C -1.501 173.037 174.600 -0.102 0.000 1.148 26 S CA -2.230 55.879 58.200 -0.152 0.000 0.833 26 S CB 1.190 64.301 63.200 -0.148 0.000 1.130 26 S HN 0.408 8.643 8.310 -0.125 0.000 0.470 27 P HA -0.325 4.072 4.420 -0.039 0.000 0.216 27 P C 0.992 178.267 177.300 -0.041 0.000 1.154 27 P CA 3.045 66.114 63.100 -0.052 0.000 0.865 27 P CB -0.041 31.632 31.700 -0.045 0.000 0.789 28 D N -3.945 116.426 120.400 -0.049 0.000 2.088 28 D HA -0.241 4.379 4.640 -0.033 0.000 0.191 28 D C 2.339 178.610 176.300 -0.048 0.000 0.992 28 D CA 3.361 57.335 54.000 -0.043 0.000 0.831 28 D CB -0.574 40.200 40.800 -0.045 0.000 0.973 28 D HN 0.387 8.711 8.370 -0.059 0.011 0.447 29 S N 0.422 116.085 115.700 -0.061 0.000 2.359 29 S HA -0.382 4.050 4.470 -0.064 0.000 0.222 29 S C 2.191 176.743 174.600 -0.080 0.000 1.038 29 S CA 2.796 60.954 58.200 -0.070 0.000 1.051 29 S CB -0.155 62.999 63.200 -0.077 0.000 0.944 29 S HN -0.515 7.755 8.310 -0.067 0.000 0.433 30 L N 1.254 122.432 121.223 -0.074 0.000 2.189 30 L HA -0.328 3.935 4.340 -0.129 0.000 0.214 30 L C 1.302 178.153 176.870 -0.031 0.000 1.097 30 L CA 2.655 57.454 54.840 -0.068 0.000 0.764 30 L CB -0.407 41.642 42.059 -0.016 0.000 0.900 30 L HN -0.013 8.174 8.230 -0.072 0.000 0.436 31 R N -3.370 117.120 120.500 -0.017 0.000 2.161 31 R HA -0.288 4.079 4.340 0.045 0.000 0.213 31 R C 1.668 177.959 176.300 -0.015 0.000 1.055 31 R CA 2.785 58.887 56.100 0.003 0.000 0.996 31 R CB -0.081 30.212 30.300 -0.011 0.000 0.901 31 R HN -0.288 7.803 8.270 -0.031 0.160 0.456 32 R N -0.931 119.542 120.500 -0.045 0.000 2.276 32 R HA -0.096 4.224 4.340 -0.033 0.000 0.196 32 R C 2.202 178.460 176.300 -0.070 0.000 0.961 32 R CA 2.292 58.363 56.100 -0.049 0.000 1.024 32 R CB -0.274 29.995 30.300 -0.052 0.000 0.940 32 R HN -0.029 8.047 8.270 -0.054 0.162 0.480 33 V N -0.223 119.606 119.914 -0.141 0.000 2.453 33 V HA -0.337 3.691 4.120 -0.154 0.000 0.247 33 V C 0.423 176.402 176.094 -0.192 0.000 1.048 33 V CA 3.455 65.603 62.300 -0.253 0.000 1.049 33 V CB 0.040 31.567 31.823 -0.493 0.000 0.672 33 V HN -0.262 7.681 8.190 -0.145 0.160 0.457 34 F N -5.193 114.829 119.950 0.120 0.000 2.500 34 F HA -0.053 4.720 4.527 0.410 0.000 0.285 34 F C 1.747 177.624 175.800 0.128 0.000 1.088 34 F CA 0.917 59.037 58.000 0.200 0.000 1.432 34 F CB 0.707 39.733 39.000 0.042 0.000 1.131 34 F HN -0.938 7.330 8.300 -0.053 0.000 0.582 35 E N -0.947 119.343 120.200 0.150 0.000 2.301 35 E HA -0.397 4.106 4.350 0.029 -0.136 0.202 35 E C 0.968 177.592 176.600 0.040 0.000 1.017 35 E CA 2.709 59.140 56.400 0.053 0.000 0.831 35 E CB -0.758 28.943 29.700 0.002 0.000 0.742 35 E HN -0.501 7.927 8.360 0.113 0.000 0.491 36 K N -2.506 117.893 120.400 -0.001 0.000 2.063 36 K HA -0.242 3.974 4.320 -0.173 0.000 0.208 36 K C 1.758 178.187 176.600 -0.284 0.000 1.048 36 K CA 2.380 58.531 56.287 -0.226 0.000 0.928 36 K CB 0.336 32.558 32.500 -0.462 0.000 0.713 36 K HN -0.374 7.852 8.250 0.053 0.056 0.442 37 Y N -4.339 116.032 120.300 0.118 0.000 2.382 37 Y HA 0.029 4.637 4.550 0.097 0.000 0.292 37 Y C 0.748 176.727 175.900 0.132 0.000 1.151 37 Y CA 0.620 58.798 58.100 0.131 0.000 1.198 37 Y CB 1.385 39.951 38.460 0.177 0.000 1.195 37 Y HN -0.185 8.212 8.280 0.381 0.112 0.530 38 G N -2.648 106.365 108.800 0.356 0.000 2.707 38 G HA2 0.208 4.281 3.960 0.188 0.000 0.299 38 G HA3 0.208 4.346 3.960 0.296 0.000 0.299 38 G C -1.310 173.613 174.900 0.039 0.000 1.442 38 G CA -0.523 44.710 45.100 0.222 0.000 1.009 38 G HN -0.499 8.072 8.290 0.468 0.000 0.515 39 R N 2.729 123.251 120.500 0.037 0.000 2.767 39 R HA -0.336 4.260 4.340 -0.040 -0.280 0.264 39 R C -0.929 175.183 176.300 -0.313 0.000 0.987 39 R CA 1.496 57.567 56.100 -0.047 0.000 1.114 39 R CB 0.521 30.881 30.300 0.100 0.000 0.976 39 R HN 0.238 8.571 8.270 0.105 0.000 0.437 40 V N 0.062 119.785 119.914 -0.319 0.000 2.357 40 V HA 0.193 4.030 4.120 -0.716 -0.147 0.284 40 V C 0.337 176.210 176.094 -0.368 0.000 1.018 40 V CA -0.867 61.163 62.300 -0.451 0.000 0.841 40 V CB 0.623 32.275 31.823 -0.284 0.000 0.991 40 V HN -0.342 8.026 8.190 -0.176 -0.283 0.437 41 G N 8.607 117.109 108.800 -0.496 0.000 2.418 41 G HA2 -0.258 3.530 3.960 -0.287 0.000 0.217 41 G HA3 -0.258 3.527 3.960 -0.293 0.000 0.217 41 G C -1.000 173.838 174.900 -0.104 0.000 1.158 41 G CA 1.212 46.123 45.100 -0.315 0.000 0.771 41 G HN 0.139 7.996 8.290 -0.573 0.090 0.545 42 D N -3.220 117.133 120.400 -0.079 0.000 2.609 42 D HA 0.134 4.776 4.640 0.003 0.000 0.239 42 D C -2.271 174.053 176.300 0.041 0.000 1.229 42 D CA -0.623 53.376 54.000 -0.001 0.000 0.808 42 D CB 2.726 43.538 40.800 0.021 0.000 1.448 42 D HN -0.803 7.499 8.370 -0.114 0.000 0.433 43 V N 1.403 121.367 119.914 0.083 0.000 2.525 43 V HA 0.424 4.762 4.120 0.151 -0.128 0.299 43 V C -1.685 174.527 176.094 0.197 0.000 1.034 43 V CA -0.682 61.692 62.300 0.123 0.000 0.863 43 V CB 2.210 34.073 31.823 0.066 0.000 0.999 43 V HN 0.130 8.366 8.190 0.076 0.000 0.423 44 Y N 8.250 128.610 120.300 0.099 0.000 2.492 44 Y HA 0.343 4.926 4.550 0.055 0.000 0.346 44 Y C -2.205 173.746 175.900 0.085 0.000 0.997 44 Y CA -0.527 57.633 58.100 0.099 0.000 1.025 44 Y CB 4.527 43.073 38.460 0.143 0.000 1.263 44 Y HN 0.716 9.185 8.280 0.314 0.000 0.454 45 I N 6.161 126.358 120.570 -0.622 0.000 2.563 45 I HA 0.370 4.361 4.170 -0.298 0.000 0.276 45 I C -1.928 173.802 176.117 -0.645 0.000 1.074 45 I CA -3.270 57.747 61.300 -0.471 0.000 1.124 45 I CB 1.455 39.264 38.000 -0.320 0.000 1.225 45 I HN 0.240 7.815 8.210 -1.058 0.000 0.482 46 P HA -0.079 4.302 4.420 -0.065 0.000 0.267 46 P C -1.334 175.794 177.300 -0.287 0.000 1.195 46 P CA -0.022 62.932 63.100 -0.244 0.000 0.773 46 P CB 0.552 32.120 31.700 -0.220 0.000 0.837 47 R N -1.902 118.508 120.500 -0.150 0.000 2.950 47 R HA 0.639 5.074 4.340 -0.166 -0.194 0.253 47 R C -0.544 175.712 176.300 -0.074 0.000 1.168 47 R CA -2.398 53.624 56.100 -0.130 0.000 1.014 47 R CB 3.068 33.302 30.300 -0.109 0.000 1.228 47 R HN 0.121 8.359 8.270 -0.053 0.000 0.487 48 E N 0.628 120.768 120.200 -0.100 0.000 2.373 48 E HA 0.073 4.416 4.350 -0.012 0.000 0.267 48 E C -0.507 176.070 176.600 -0.039 0.000 1.032 48 E CA -1.700 54.644 56.400 -0.093 0.000 0.889 48 E CB 0.885 30.415 29.700 -0.285 0.000 0.984 48 E HN -0.362 7.920 8.360 -0.129 0.000 0.425 49 P HA -0.157 4.329 4.420 0.110 0.000 0.217 49 P C -0.890 176.511 177.300 0.168 0.000 1.148 49 P CA 1.753 64.942 63.100 0.148 0.000 0.834 49 P CB 0.184 32.002 31.700 0.196 0.000 0.783 50 H N -6.733 112.354 119.070 0.029 0.000 2.338 50 H HA 0.078 4.648 4.556 0.024 0.000 0.291 50 H C -0.503 174.837 175.328 0.019 0.000 0.989 50 H CA -0.256 55.806 56.048 0.023 0.000 1.281 50 H CB -0.122 29.652 29.762 0.020 0.000 1.484 50 H HN -0.288 8.037 8.280 0.132 0.034 0.576 51 T N -1.506 112.656 114.554 -0.654 0.000 2.851 51 T HA -0.064 4.183 4.350 -0.173 0.000 0.298 51 T C 0.065 174.638 174.700 -0.211 0.000 0.977 51 T CA -0.553 61.328 62.100 -0.365 0.000 1.126 51 T CB 0.867 69.480 68.868 -0.425 0.000 0.916 51 T HN -0.388 6.780 8.240 -1.786 0.000 0.529 52 K N 6.883 127.219 120.400 -0.106 0.000 2.278 52 K HA -0.041 4.233 4.320 -0.076 0.000 0.237 52 K C -1.473 175.088 176.600 -0.064 0.000 1.229 52 K CA -0.024 56.220 56.287 -0.071 0.000 1.155 52 K CB -1.680 30.798 32.500 -0.037 0.000 1.590 52 K HN 0.440 8.642 8.250 -0.080 0.000 0.290 53 A N 1.421 124.189 122.820 -0.086 0.000 2.486 53 A HA 0.442 4.750 4.320 -0.020 0.000 0.300 53 A C -2.920 174.612 177.584 -0.087 0.000 1.048 53 A CA -2.746 49.260 52.037 -0.052 0.000 0.696 53 A CB 1.125 20.110 19.000 -0.025 0.000 1.278 53 A HN -0.194 7.837 8.150 -0.117 0.049 0.405 54 P HA -0.093 4.460 4.420 -0.221 -0.265 0.247 54 P C 0.309 177.529 177.300 -0.133 0.000 1.147 54 P CA 0.100 63.109 63.100 -0.152 0.000 0.964 54 P CB -0.799 30.823 31.700 -0.131 0.000 0.944 55 R N 3.793 124.186 120.500 -0.177 0.000 2.168 55 R HA -0.439 3.870 4.340 -0.051 0.000 0.242 55 R C 1.050 177.325 176.300 -0.042 0.000 1.123 55 R CA 2.894 58.932 56.100 -0.104 0.000 0.928 55 R CB 0.004 30.227 30.300 -0.129 0.000 0.873 55 R HN -0.084 8.052 8.270 -0.223 0.000 0.434 56 G N -6.245 102.502 108.800 -0.089 0.000 4.103 56 G HA2 -0.036 3.931 3.960 0.011 0.000 0.163 56 G HA3 -0.036 4.003 3.960 0.133 0.000 0.163 56 G C -2.268 172.668 174.900 0.061 0.000 0.840 56 G CA -0.012 45.111 45.100 0.038 0.000 0.905 56 G HN 0.099 8.212 8.290 -0.295 0.000 0.377 57 F N -2.103 117.783 119.950 -0.106 0.000 2.523 57 F HA 0.960 5.588 4.527 -0.130 -0.179 0.329 57 F C -2.293 173.359 175.800 -0.247 0.000 1.061 57 F CA -3.956 53.939 58.000 -0.174 0.000 0.967 57 F CB 2.265 41.128 39.000 -0.228 0.000 1.218 57 F HN -0.678 7.444 8.300 -0.297 0.000 0.480 58 A N -1.564 121.147 122.820 -0.183 0.000 2.435 58 A HA 0.306 4.411 4.320 -0.357 0.000 0.296 58 A C -2.344 175.112 177.584 -0.213 0.000 1.147 58 A CA -1.359 50.540 52.037 -0.230 0.000 0.775 58 A CB 3.223 22.179 19.000 -0.074 0.000 1.340 58 A HN 0.134 8.160 8.150 -0.027 0.107 0.427 59 F N -1.749 118.307 119.950 0.177 0.000 2.482 59 F HA 0.482 5.252 4.527 0.189 -0.130 0.331 59 F C -1.271 174.638 175.800 0.181 0.000 1.115 59 F CA -1.594 56.525 58.000 0.198 0.000 0.955 59 F CB 3.783 42.916 39.000 0.223 0.000 1.136 59 F HN 0.701 9.114 8.300 0.188 0.000 0.452 60 V N 2.989 123.132 119.914 0.382 0.000 2.525 60 V HA 0.448 4.830 4.120 0.222 -0.130 0.299 60 V C -1.105 175.138 176.094 0.248 0.000 1.034 60 V CA -1.281 61.181 62.300 0.270 0.000 0.863 60 V CB 3.181 35.193 31.823 0.315 0.000 0.999 60 V HN 0.811 9.243 8.190 0.404 0.000 0.423 61 R N 5.017 125.591 120.500 0.124 0.000 2.457 61 R HA 0.862 5.521 4.340 0.209 -0.194 0.284 61 R C -0.144 176.170 176.300 0.023 0.000 1.024 61 R CA -1.908 54.264 56.100 0.120 0.000 1.025 61 R CB 2.188 32.501 30.300 0.021 0.000 1.063 61 R HN 0.309 8.619 8.270 0.067 0.000 0.493 62 F N -0.884 118.966 119.950 -0.166 0.000 2.639 62 F HA 0.403 4.775 4.527 -0.258 0.000 0.339 62 F C 0.637 176.337 175.800 -0.167 0.000 1.071 62 F CA -1.640 56.242 58.000 -0.197 0.000 0.994 62 F CB 3.280 42.193 39.000 -0.145 0.000 1.341 62 F HN 0.026 8.501 8.300 0.290 0.000 0.498 63 H N -0.459 118.713 119.070 0.171 0.000 2.379 63 H HA 0.097 4.695 4.556 0.069 0.000 0.308 63 H C 0.119 175.501 175.328 0.092 0.000 1.047 63 H CA 1.486 57.590 56.048 0.093 0.000 1.371 63 H CB 1.003 30.799 29.762 0.057 0.000 1.449 63 H HN 0.534 8.914 8.280 0.166 0.000 0.564 64 D N -2.321 118.227 120.400 0.246 0.000 2.440 64 D HA 0.227 4.934 4.640 0.113 0.000 0.258 64 D C 0.411 176.764 176.300 0.088 0.000 1.092 64 D CA -1.538 52.546 54.000 0.141 0.000 1.016 64 D CB 2.071 42.944 40.800 0.122 0.000 1.141 64 D HN -0.146 8.400 8.370 0.292 0.000 0.552 65 R N -0.621 119.900 120.500 0.035 0.000 2.393 65 R HA 0.075 4.384 4.340 -0.051 0.000 0.244 65 R C 0.907 177.185 176.300 -0.037 0.000 0.920 65 R CA 0.720 56.809 56.100 -0.020 0.000 1.076 65 R CB 0.460 30.748 30.300 -0.020 0.000 1.119 65 R HN 0.314 8.608 8.270 0.039 0.000 0.524 66 R N -0.863 119.637 120.500 -0.000 0.000 2.056 66 R HA 0.016 4.342 4.340 -0.024 0.000 0.215 66 R C 1.027 177.326 176.300 -0.002 0.000 1.205 66 R CA 2.445 58.544 56.100 -0.001 0.000 1.020 66 R CB 0.008 30.324 30.300 0.027 0.000 0.911 66 R HN -0.163 8.056 8.270 0.034 0.071 0.451 67 D N -0.639 119.803 120.400 0.069 0.000 2.154 67 D HA -0.362 4.357 4.640 0.131 0.000 0.190 67 D C 1.692 178.001 176.300 0.015 0.000 1.003 67 D CA 3.978 58.058 54.000 0.133 0.000 0.849 67 D CB -0.564 40.405 40.800 0.282 0.000 0.942 67 D HN 0.203 8.630 8.370 0.095 0.000 0.446 68 A N -1.041 121.671 122.820 -0.181 0.000 1.892 68 A HA -0.478 3.139 4.320 -1.172 0.000 0.218 68 A C 1.921 179.245 177.584 -0.434 0.000 1.188 68 A CA 3.356 54.936 52.037 -0.762 0.000 0.631 68 A CB -0.848 17.505 19.000 -1.079 0.000 0.822 68 A HN 0.322 8.431 8.150 -0.068 0.000 0.447 69 Q N -1.604 118.041 119.800 -0.259 0.000 2.135 69 Q HA -0.350 4.030 4.340 -0.192 -0.155 0.204 69 Q C 2.615 178.528 176.000 -0.146 0.000 0.981 69 Q CA 3.455 59.153 55.803 -0.176 0.000 0.856 69 Q CB -0.339 28.332 28.738 -0.112 0.000 0.902 69 Q HN -0.381 7.685 8.270 -0.216 0.074 0.425 70 D N -0.036 120.285 120.400 -0.132 0.000 2.075 70 D HA -0.234 4.346 4.640 -0.101 0.000 0.196 70 D C 1.914 178.068 176.300 -0.243 0.000 0.985 70 D CA 3.576 57.492 54.000 -0.139 0.000 0.834 70 D CB 0.050 40.799 40.800 -0.086 0.000 0.987 70 D HN -0.397 7.788 8.370 -0.115 0.117 0.452 71 A N -0.336 122.290 122.820 -0.323 0.000 1.986 71 A HA -0.417 3.474 4.320 -0.715 0.000 0.220 71 A C 1.893 179.422 177.584 -0.092 0.000 1.171 71 A CA 3.400 55.239 52.037 -0.330 0.000 0.640 71 A CB -0.793 18.243 19.000 0.060 0.000 0.811 71 A HN 0.138 8.143 8.150 -0.241 0.000 0.451 72 E N -0.330 119.795 120.200 -0.124 0.000 2.023 72 E HA -0.359 4.121 4.350 -0.019 -0.142 0.196 72 E C 1.937 178.504 176.600 -0.054 0.000 1.003 72 E CA 2.948 59.298 56.400 -0.083 0.000 0.809 72 E CB 0.046 29.658 29.700 -0.146 0.000 0.755 72 E HN -0.048 8.171 8.360 -0.196 0.023 0.449 73 A N -0.879 121.896 122.820 -0.075 0.000 1.854 73 A HA -0.278 4.019 4.320 -0.038 0.000 0.214 73 A C 1.163 178.721 177.584 -0.043 0.000 1.192 73 A CA 2.389 54.395 52.037 -0.051 0.000 0.611 73 A CB -0.417 18.553 19.000 -0.050 0.000 0.832 73 A HN -0.794 7.297 8.150 -0.099 0.000 0.442 74 A N -1.589 121.187 122.820 -0.073 0.000 1.859 74 A HA -0.406 3.903 4.320 -0.019 0.000 0.218 74 A C 2.110 179.683 177.584 -0.017 0.000 1.209 74 A CA 2.369 54.374 52.037 -0.054 0.000 0.639 74 A CB -0.048 18.872 19.000 -0.133 0.000 0.835 74 A HN -0.196 7.888 8.150 -0.109 0.000 0.450 75 M N -3.020 116.567 119.600 -0.022 0.000 2.200 75 M HA -0.328 4.172 4.480 0.034 0.000 0.261 75 M C 1.002 177.315 176.300 0.021 0.000 1.074 75 M CA 2.796 58.110 55.300 0.023 0.000 1.098 75 M CB 0.203 32.840 32.600 0.061 0.000 1.268 75 M HN -0.371 7.771 8.290 -0.069 0.106 0.432 76 D N 0.701 121.117 120.400 0.026 0.000 3.061 76 D HA -0.400 4.405 4.640 0.022 -0.151 0.226 76 D C 0.934 177.238 176.300 0.007 0.000 1.168 76 D CA 1.767 55.777 54.000 0.016 0.000 0.822 76 D CB -0.038 40.766 40.800 0.008 0.000 1.152 76 D HN -0.540 7.853 8.370 0.038 0.000 0.555 77 G N 5.226 114.031 108.800 0.009 0.000 2.226 77 G HA2 -0.328 3.635 3.960 0.005 0.000 0.176 77 G HA3 -0.328 3.635 3.960 0.004 0.000 0.176 77 G C -1.986 172.919 174.900 0.009 0.000 1.042 77 G CA 0.069 45.173 45.100 0.006 0.000 0.732 77 G HN -0.187 8.109 8.290 0.011 0.000 0.494 78 A N -1.388 121.438 122.820 0.011 0.000 2.387 78 A HA 0.355 4.682 4.320 0.013 0.000 0.303 78 A C -2.345 175.244 177.584 0.008 0.000 1.145 78 A CA -1.223 50.821 52.037 0.012 0.000 0.801 78 A CB 2.390 21.401 19.000 0.017 0.000 1.342 78 A HN -0.305 7.851 8.150 0.010 0.000 0.440 79 E N 1.439 121.644 120.200 0.008 0.000 1.993 79 E HA 0.354 4.840 4.350 0.004 -0.133 0.271 79 E C -1.129 175.472 176.600 0.002 0.000 1.008 79 E CA -0.616 55.787 56.400 0.005 0.000 0.814 79 E CB 0.162 29.865 29.700 0.005 0.000 1.098 79 E HN 0.161 8.527 8.360 0.010 0.000 0.407 80 L N 5.227 126.450 121.223 -0.000 0.000 2.401 80 L HA 0.349 4.685 4.340 -0.005 0.000 0.266 80 L C -0.529 176.338 176.870 -0.005 0.000 0.991 80 L CA -0.455 54.382 54.840 -0.005 0.000 0.818 80 L CB 2.926 44.978 42.059 -0.011 0.000 1.321 80 L HN 0.312 8.542 8.230 0.001 0.000 0.413 81 D N 2.355 122.752 120.400 -0.006 0.000 2.911 81 D HA -0.278 4.360 4.640 -0.003 0.000 0.227 81 D C 0.053 176.354 176.300 0.000 0.000 1.164 81 D CA 1.029 55.028 54.000 -0.003 0.000 0.782 81 D CB -0.860 39.938 40.800 -0.004 0.000 1.094 81 D HN 0.770 9.135 8.370 -0.007 0.000 0.425 82 G N -4.396 104.404 108.800 0.000 0.000 2.273 82 G HA2 -0.374 3.587 3.960 0.002 0.000 0.280 82 G HA3 -0.374 3.587 3.960 0.002 0.000 0.280 82 G C -1.326 173.576 174.900 0.003 0.000 1.047 82 G CA 0.135 45.236 45.100 0.002 0.000 0.869 82 G HN 0.125 8.382 8.290 -0.001 0.033 0.502 83 R N -3.140 117.362 120.500 0.003 0.000 2.756 83 R HA 0.105 4.448 4.340 0.004 0.000 0.273 83 R C -2.618 173.684 176.300 0.004 0.000 1.030 83 R CA -1.353 54.749 56.100 0.004 0.000 0.887 83 R CB 3.335 33.638 30.300 0.005 0.000 1.274 83 R HN -0.363 7.789 8.270 0.002 0.118 0.461 84 E N 2.391 122.594 120.200 0.005 0.000 2.042 84 E HA 0.377 4.958 4.350 0.005 -0.227 0.260 84 E C -0.665 175.940 176.600 0.007 0.000 0.975 84 E CA -1.673 54.730 56.400 0.005 0.000 0.799 84 E CB -0.079 29.624 29.700 0.005 0.000 1.131 84 E HN 0.171 8.535 8.360 0.005 0.000 0.423 85 L N 4.457 125.684 121.223 0.006 0.000 2.525 85 L HA -0.137 4.209 4.340 0.010 0.000 0.278 85 L C -0.059 176.821 176.870 0.017 0.000 1.218 85 L CA 0.873 55.719 54.840 0.009 0.000 0.878 85 L CB 0.277 42.337 42.059 0.002 0.000 1.127 85 L HN 0.111 8.344 8.230 0.004 0.000 0.492 86 R N 4.349 124.862 120.500 0.022 0.000 2.565 86 R HA 0.094 4.444 4.340 0.018 0.000 0.286 86 R C -1.359 174.970 176.300 0.048 0.000 1.256 86 R CA -0.651 55.463 56.100 0.024 0.000 1.238 86 R CB -0.570 29.737 30.300 0.012 0.000 1.153 86 R HN -0.040 8.244 8.270 0.023 0.000 0.553 87 V N 5.443 125.397 119.914 0.066 0.000 2.258 87 V HA 0.133 4.479 4.120 0.174 -0.120 0.258 87 V C -1.355 174.793 176.094 0.088 0.000 1.121 87 V CA 0.079 62.462 62.300 0.137 0.000 0.942 87 V CB -0.627 31.314 31.823 0.197 0.000 1.170 87 V HN -0.007 8.212 8.190 0.049 0.000 0.487 88 Q N 4.160 123.987 119.800 0.046 0.000 2.687 88 Q HA 0.320 4.638 4.340 -0.037 0.000 0.305 88 Q C -1.855 174.121 176.000 -0.039 0.000 1.006 88 Q CA -2.791 53.002 55.803 -0.017 0.000 0.763 88 Q CB 3.365 32.087 28.738 -0.027 0.000 1.506 88 Q HN 0.090 8.393 8.270 0.056 0.000 0.459 89 V N -0.733 119.136 119.914 -0.074 0.000 3.096 89 V HA -0.223 3.852 4.120 -0.075 0.000 0.306 89 V C 0.502 176.564 176.094 -0.053 0.000 1.088 89 V CA 0.923 63.179 62.300 -0.073 0.000 1.129 89 V CB 0.449 32.217 31.823 -0.092 0.000 1.014 89 V HN 0.221 8.362 8.190 -0.081 0.000 0.486 90 A N 4.039 126.843 122.820 -0.027 0.000 2.504 90 A HA -0.175 4.096 4.320 -0.081 0.000 0.242 90 A C -0.814 176.677 177.584 -0.155 0.000 1.100 90 A CA 1.092 53.084 52.037 -0.074 0.000 0.786 90 A CB 0.534 19.522 19.000 -0.020 0.000 1.050 90 A HN -0.004 8.147 8.150 0.002 0.000 0.512 91 R N -0.494 119.844 120.500 -0.269 0.000 2.055 91 R HA -0.096 4.184 4.340 -0.100 0.000 0.226 91 R C 0.075 176.326 176.300 -0.081 0.000 1.135 91 R CA 1.704 57.703 56.100 -0.168 0.000 0.959 91 R CB 0.036 30.253 30.300 -0.138 0.000 0.854 91 R HN 0.261 8.293 8.270 -0.397 0.000 0.431 92 Y N -3.942 116.364 120.300 0.010 0.000 2.654 92 Y HA 0.229 4.778 4.550 -0.002 0.000 0.327 92 Y C -0.354 175.553 175.900 0.011 0.000 1.122 92 Y CA -1.851 56.253 58.100 0.007 0.000 1.227 92 Y CB 0.698 39.163 38.460 0.007 0.000 1.370 92 Y HN -0.499 7.231 8.280 -0.917 0.000 0.528 93 G N 1.091 110.051 108.800 0.266 0.000 2.734 93 G HA2 -0.201 3.841 3.960 0.138 0.000 0.277 93 G HA3 -0.201 3.843 3.960 0.141 0.000 0.277 93 G C -0.909 174.019 174.900 0.048 0.000 1.099 93 G CA -0.713 44.474 45.100 0.145 0.000 1.218 93 G HN 0.173 8.629 8.290 0.275 0.000 0.554 94 R N -1.450 119.074 120.500 0.040 0.000 2.698 94 R HA -0.026 4.316 4.340 0.004 0.000 0.266 94 R C 0.765 177.064 176.300 -0.002 0.000 1.026 94 R CA -0.319 55.788 56.100 0.012 0.000 1.102 94 R CB 0.555 30.862 30.300 0.011 0.000 0.978 94 R HN -0.194 8.109 8.270 0.055 0.000 0.436 95 R N -0.486 120.006 120.500 -0.014 0.000 2.310 95 R HA -0.050 4.278 4.340 -0.020 0.000 0.202 95 R C -0.898 175.394 176.300 -0.014 0.000 0.933 95 R CA 0.238 56.327 56.100 -0.019 0.000 1.054 95 R CB -0.089 30.192 30.300 -0.031 0.000 0.985 95 R HN 0.472 8.732 8.270 -0.017 0.000 0.489 96 D N -1.840 118.554 120.400 -0.010 0.000 2.449 96 D HA 0.216 4.851 4.640 -0.008 0.000 0.250 96 D C -1.561 174.736 176.300 -0.005 0.000 1.050 96 D CA -1.363 52.632 54.000 -0.008 0.000 1.024 96 D CB 2.296 43.091 40.800 -0.008 0.000 1.218 96 D HN -0.558 7.727 8.370 -0.008 0.081 0.566 97 L N -3.393 117.828 121.223 -0.004 0.000 2.466 97 L HA 0.485 4.823 4.340 -0.002 0.000 0.258 97 L C -1.339 175.529 176.870 -0.003 0.000 0.973 97 L CA -0.936 53.902 54.840 -0.003 0.000 0.826 97 L CB 2.689 44.745 42.059 -0.004 0.000 1.372 97 L HN -0.203 8.024 8.230 -0.005 0.000 0.409 98 S N 1.482 117.180 115.700 -0.003 0.000 2.565 98 S HA 0.185 4.654 4.470 -0.003 0.000 0.276 98 S C 0.209 174.807 174.600 -0.003 0.000 1.326 98 S CA 0.335 58.533 58.200 -0.003 0.000 1.045 98 S CB 0.289 63.487 63.200 -0.003 0.000 0.918 98 S HN 0.173 8.481 8.310 -0.003 0.000 0.505 99 G N 2.633 111.431 108.800 -0.003 0.000 2.399 99 G HA2 -0.048 3.910 3.960 -0.003 0.000 0.256 99 G HA3 -0.048 3.910 3.960 -0.003 0.000 0.256 99 G C -3.341 171.557 174.900 -0.003 0.000 1.236 99 G CA 0.031 45.129 45.100 -0.003 0.000 0.914 99 G HN -0.195 8.094 8.290 -0.003 0.000 0.482 100 P HA 0.047 4.466 4.420 -0.002 0.000 0.250 100 P C -0.544 176.754 177.300 -0.002 0.000 1.161 100 P CA 0.308 63.406 63.100 -0.002 0.000 0.863 100 P CB 0.038 31.737 31.700 -0.002 0.000 0.827 101 S N 3.144 118.842 115.700 -0.002 0.000 2.345 101 S HA -0.243 4.226 4.470 -0.003 0.000 0.219 101 S C 1.124 175.722 174.600 -0.002 0.000 1.031 101 S CA 1.024 59.222 58.200 -0.002 0.000 0.984 101 S CB 0.050 63.249 63.200 -0.002 0.000 0.874 101 S HN 0.181 8.489 8.310 -0.002 0.000 0.451 102 S N 1.348 117.047 115.700 -0.002 0.000 2.591 102 S HA 0.123 4.592 4.470 -0.002 0.000 0.235 102 S C 0.161 174.760 174.600 -0.002 0.000 1.074 102 S CA 0.360 58.559 58.200 -0.002 0.000 0.925 102 S CB 0.537 63.736 63.200 -0.002 0.000 0.818 102 S HN -0.109 8.199 8.310 -0.002 0.000 0.535 103 G N 0.000 108.799 108.800 -0.002 0.000 5.446 103 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 103 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 103 G HN 0.000 8.289 8.290 -0.002 0.000 0.925