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 2e7h_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPPA VSDIRVTRSS PSSLSLAWAV PRAPSGAVLD YEVKYHEKGA DATA SEQUENCE EGPSSVRFLK TSENRAELRG LKRGASYLVQ VRARSEAGYG PFGQEHHSQT DATA SEQUENCE QLDSGPSSG 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 3.965 3.960 0.009 0.000 0.244 1 G C 0.000 174.905 174.900 0.009 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 S N 0.480 116.186 115.700 0.009 0.000 2.465 2 S HA 0.098 4.573 4.470 0.008 0.000 0.279 2 S C 0.222 174.826 174.600 0.007 0.000 1.201 2 S CA -0.373 57.832 58.200 0.008 0.000 1.053 2 S CB 0.636 63.842 63.200 0.010 0.000 0.953 2 S HN 0.156 8.472 8.310 0.010 0.000 0.488 3 S N 5.593 121.296 115.700 0.006 0.000 2.443 3 S HA -0.048 4.425 4.470 0.004 0.000 0.284 3 S C -0.064 174.538 174.600 0.004 0.000 1.206 3 S CA 0.643 58.846 58.200 0.004 0.000 1.074 3 S CB 0.128 63.331 63.200 0.004 0.000 0.963 3 S HN 0.377 8.691 8.310 0.006 0.000 0.501 4 G N 5.009 113.810 108.800 0.003 0.000 3.110 4 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.506 4 G HA3 -0.262 3.699 3.960 0.001 0.000 0.506 4 G C -1.324 173.577 174.900 0.001 0.000 1.077 4 G CA -0.662 44.438 45.100 0.001 0.000 0.960 4 G HN 0.135 8.427 8.290 0.003 0.000 0.434 5 S N 1.263 116.962 115.700 -0.000 0.000 2.592 5 S HA 0.163 4.634 4.470 0.002 0.000 0.271 5 S C 0.446 175.043 174.600 -0.004 0.000 1.326 5 S CA -0.496 57.703 58.200 -0.001 0.000 1.024 5 S CB 1.255 64.454 63.200 -0.002 0.000 0.921 5 S HN -0.130 8.179 8.310 -0.001 0.000 0.527 6 S N 1.973 117.671 115.700 -0.002 0.000 2.421 6 S HA 0.003 4.472 4.470 -0.003 0.000 0.224 6 S C 0.249 174.839 174.600 -0.016 0.000 1.035 6 S CA 0.987 59.185 58.200 -0.003 0.000 0.953 6 S CB 0.200 63.404 63.200 0.007 0.000 0.810 6 S HN 0.338 8.648 8.310 0.000 0.000 0.497 7 G N -1.557 107.231 108.800 -0.021 0.000 2.753 7 G HA2 0.236 4.165 3.960 -0.052 0.000 0.303 7 G HA3 0.236 4.261 3.960 -0.051 -0.095 0.303 7 G C -3.077 171.802 174.900 -0.034 0.000 1.242 7 G CA -0.782 44.294 45.100 -0.041 0.000 0.810 7 G HN -0.736 7.547 8.290 -0.013 0.000 0.515 8 P HA 0.304 4.715 4.420 -0.014 0.000 0.273 8 P C -1.834 175.463 177.300 -0.004 0.000 1.250 8 P CA -1.356 61.731 63.100 -0.023 0.000 0.793 8 P CB -0.684 30.997 31.700 -0.031 0.000 1.011 9 P HA -0.036 4.396 4.420 0.020 0.000 0.271 9 P C -0.981 176.338 177.300 0.032 0.000 1.216 9 P CA -0.448 62.667 63.100 0.026 0.000 0.776 9 P CB 0.368 32.090 31.700 0.037 0.000 0.881 10 A N 3.507 126.344 122.820 0.029 0.000 2.550 10 A HA -0.205 4.274 4.320 0.015 -0.150 0.263 10 A C 1.033 178.644 177.584 0.045 0.000 1.065 10 A CA 0.263 52.319 52.037 0.031 0.000 0.786 10 A CB 0.004 19.029 19.000 0.042 0.000 0.985 10 A HN -0.073 8.094 8.150 0.028 0.000 0.518 11 V N 4.351 124.287 119.914 0.036 0.000 2.726 11 V HA -0.273 3.909 4.120 0.104 0.000 0.304 11 V C -0.014 176.118 176.094 0.064 0.000 1.115 11 V CA 1.638 63.970 62.300 0.053 0.000 1.264 11 V CB -0.991 30.799 31.823 -0.054 0.000 0.867 11 V HN 0.505 8.703 8.190 0.014 0.000 0.498 12 S N 5.898 121.658 115.700 0.100 0.000 2.740 12 S HA 0.113 4.637 4.470 0.089 0.000 0.300 12 S C -1.117 173.560 174.600 0.128 0.000 1.147 12 S CA -1.459 56.800 58.200 0.099 0.000 0.871 12 S CB 2.543 65.792 63.200 0.081 0.000 1.173 12 S HN 0.024 8.410 8.310 0.126 0.000 0.510 13 D N -1.425 119.043 120.400 0.113 0.000 2.697 13 D HA -0.301 4.400 4.640 0.102 0.000 0.235 13 D C -1.377 175.023 176.300 0.167 0.000 1.167 13 D CA 1.441 55.512 54.000 0.118 0.000 0.656 13 D CB -0.940 39.918 40.800 0.096 0.000 1.025 13 D HN 0.324 8.752 8.370 0.095 0.000 0.419 14 I N -1.387 119.308 120.570 0.207 0.000 2.294 14 I HA -0.162 4.192 4.170 0.307 0.000 0.295 14 I C -0.469 175.834 176.117 0.310 0.000 1.098 14 I CA 0.102 61.571 61.300 0.282 0.000 1.277 14 I CB -0.178 37.987 38.000 0.274 0.000 1.434 14 I HN -0.167 8.157 8.210 0.189 0.000 0.498 15 R N 7.758 128.397 120.500 0.232 0.000 2.428 15 R HA 0.330 4.793 4.340 0.206 0.000 0.294 15 R C -1.841 174.570 176.300 0.185 0.000 1.000 15 R CA -1.971 54.242 56.100 0.188 0.000 0.960 15 R CB 2.401 32.763 30.300 0.104 0.000 1.076 15 R HN -0.073 8.322 8.270 0.209 0.000 0.475 16 V N 2.954 122.978 119.914 0.183 0.000 2.378 16 V HA 0.396 4.680 4.120 0.101 -0.103 0.288 16 V C -1.042 175.096 176.094 0.073 0.000 1.016 16 V CA -1.329 61.049 62.300 0.131 0.000 0.840 16 V CB 1.013 32.944 31.823 0.181 0.000 0.994 16 V HN 0.238 8.538 8.190 0.184 0.000 0.431 17 T N 7.191 121.767 114.554 0.036 0.000 2.949 17 T HA 0.299 4.663 4.350 0.023 0.000 0.287 17 T C -0.881 173.821 174.700 0.003 0.000 1.034 17 T CA -1.261 60.849 62.100 0.016 0.000 1.018 17 T CB 2.413 71.281 68.868 -0.001 0.000 1.135 17 T HN -0.012 8.245 8.240 0.028 0.000 0.532 18 R N -1.062 119.437 120.500 -0.001 0.000 3.264 18 R HA -0.375 3.961 4.340 -0.006 0.000 0.251 18 R C -0.880 175.416 176.300 -0.006 0.000 0.971 18 R CA 0.296 56.392 56.100 -0.007 0.000 0.658 18 R CB -2.433 27.856 30.300 -0.017 0.000 1.095 18 R HN 0.451 8.721 8.270 0.001 0.000 0.443 19 S N -0.678 115.024 115.700 0.004 0.000 2.580 19 S HA -0.086 4.385 4.470 0.003 0.000 0.266 19 S C -0.297 174.302 174.600 -0.002 0.000 1.354 19 S CA 0.683 58.886 58.200 0.005 0.000 1.008 19 S CB 0.882 64.092 63.200 0.018 0.000 0.898 19 S HN -0.100 8.215 8.310 0.008 0.000 0.555 20 S N -0.542 115.156 115.700 -0.004 0.000 2.567 20 S HA 0.281 4.750 4.470 -0.001 0.000 0.270 20 S C -1.136 173.462 174.600 -0.003 0.000 1.152 20 S CA -1.723 56.473 58.200 -0.006 0.000 0.835 20 S CB 1.441 64.631 63.200 -0.016 0.000 1.115 20 S HN -0.327 7.981 8.310 -0.004 0.000 0.459 21 P HA 0.032 4.465 4.420 0.021 0.000 0.216 21 P C -0.642 176.661 177.300 0.005 0.000 1.153 21 P CA 1.681 64.787 63.100 0.011 0.000 0.844 21 P CB 0.635 32.343 31.700 0.013 0.000 0.787 22 S N -2.574 113.121 115.700 -0.008 0.000 2.624 22 S HA 0.225 4.686 4.470 -0.015 0.000 0.246 22 S C -1.543 173.031 174.600 -0.043 0.000 1.072 22 S CA -1.036 57.154 58.200 -0.017 0.000 1.045 22 S CB -0.285 62.912 63.200 -0.005 0.000 0.851 22 S HN -0.151 8.154 8.310 -0.008 0.000 0.480 23 S N -2.307 113.358 115.700 -0.058 0.000 2.580 23 S HA 0.240 4.685 4.470 -0.118 -0.045 0.281 23 S C -2.630 171.920 174.600 -0.084 0.000 1.129 23 S CA -0.121 58.030 58.200 -0.083 0.000 0.862 23 S CB 2.166 65.332 63.200 -0.056 0.000 1.090 23 S HN -0.740 7.469 8.310 -0.046 0.074 0.451 24 L N 0.329 121.483 121.223 -0.116 0.000 2.541 24 L HA 0.313 4.621 4.340 -0.053 0.000 0.266 24 L C -1.428 175.390 176.870 -0.087 0.000 0.966 24 L CA -0.160 54.626 54.840 -0.091 0.000 0.871 24 L CB 4.024 46.018 42.059 -0.109 0.000 1.232 24 L HN 0.239 8.265 8.230 -0.150 0.114 0.408 25 S N 4.007 119.678 115.700 -0.047 0.000 2.489 25 S HA 0.526 5.169 4.470 -0.040 -0.197 0.277 25 S C -0.557 174.042 174.600 -0.002 0.000 1.230 25 S CA -0.662 57.518 58.200 -0.033 0.000 1.053 25 S CB 0.826 64.006 63.200 -0.033 0.000 0.955 25 S HN 0.154 8.443 8.310 -0.035 0.000 0.488 26 L N 6.153 127.402 121.223 0.044 0.000 2.330 26 L HA 0.330 4.725 4.340 0.092 0.000 0.271 26 L C -1.847 175.136 176.870 0.188 0.000 1.013 26 L CA -1.125 53.808 54.840 0.156 0.000 0.816 26 L CB 3.504 45.674 42.059 0.185 0.000 1.287 26 L HN 0.681 8.833 8.230 0.046 0.105 0.435 27 A N -0.730 122.208 122.820 0.196 0.000 2.491 27 A HA 0.801 4.708 4.320 -1.014 -0.196 0.293 27 A C -2.329 175.329 177.584 0.124 0.000 1.047 27 A CA -0.366 51.537 52.037 -0.224 0.000 0.735 27 A CB 3.167 22.015 19.000 -0.252 0.000 1.281 27 A HN 0.087 8.399 8.150 0.271 0.000 0.398 28 W N 0.061 121.296 121.300 -0.108 0.000 2.671 28 W HA 0.589 5.232 4.660 -0.029 0.000 0.360 28 W C -1.002 175.479 176.519 -0.063 0.000 1.128 28 W CA -3.498 53.806 57.345 -0.068 0.000 1.184 28 W CB 1.828 31.247 29.460 -0.069 0.000 1.415 28 W HN -0.026 7.233 8.180 -1.535 0.000 0.604 29 A N 0.322 123.236 122.820 0.158 0.000 2.279 29 A HA 0.102 4.408 4.320 -0.024 0.000 0.306 29 A C -0.624 177.015 177.584 0.092 0.000 1.300 29 A CA -1.015 51.057 52.037 0.058 0.000 0.925 29 A CB 0.142 19.182 19.000 0.067 0.000 1.152 29 A HN 0.285 8.584 8.150 0.248 0.000 0.544 30 V N 5.726 125.657 119.914 0.028 0.000 2.864 30 V HA -0.246 3.961 4.120 0.145 0.000 0.275 30 V C -0.864 175.300 176.094 0.116 0.000 0.972 30 V CA -0.604 61.747 62.300 0.085 0.000 1.176 30 V CB -1.193 30.654 31.823 0.040 0.000 0.838 30 V HN 0.207 8.367 8.190 -0.049 0.000 0.454 31 P HA 0.073 4.556 4.420 0.106 0.000 0.272 31 P C -1.147 176.211 177.300 0.098 0.000 1.230 31 P CA -0.611 62.568 63.100 0.131 0.000 0.788 31 P CB 0.675 32.469 31.700 0.156 0.000 0.949 32 R N 1.054 121.596 120.500 0.069 0.000 2.216 32 R HA 0.013 4.382 4.340 0.048 0.000 0.332 32 R C -0.529 175.794 176.300 0.039 0.000 1.056 32 R CA -0.534 55.594 56.100 0.048 0.000 0.901 32 R CB -0.076 30.246 30.300 0.037 0.000 1.039 32 R HN 0.216 8.526 8.270 0.066 0.000 0.456 33 A N 6.272 129.111 122.820 0.031 0.000 2.316 33 A HA 0.429 4.758 4.320 0.015 0.000 0.284 33 A C -0.892 176.697 177.584 0.008 0.000 1.115 33 A CA -2.138 49.908 52.037 0.014 0.000 0.812 33 A CB 0.001 19.002 19.000 0.002 0.000 1.064 33 A HN 0.225 8.395 8.150 0.033 0.000 0.489 34 P HA -0.043 4.380 4.420 0.005 0.000 0.239 34 P C -1.243 176.054 177.300 -0.004 0.000 1.184 34 P CA 0.706 63.806 63.100 0.001 0.000 0.760 34 P CB 0.405 32.105 31.700 -0.001 0.000 0.884 35 S N -3.349 112.346 115.700 -0.008 0.000 2.552 35 S HA 0.031 4.496 4.470 -0.008 0.000 0.272 35 S C 0.075 174.666 174.600 -0.015 0.000 1.150 35 S CA -0.892 57.301 58.200 -0.012 0.000 0.849 35 S CB 2.526 65.716 63.200 -0.016 0.000 1.113 35 S HN -0.839 7.367 8.310 -0.008 0.099 0.458 36 G N 2.885 111.677 108.800 -0.013 0.000 2.700 36 G HA2 -0.282 3.672 3.960 -0.011 0.000 0.350 36 G HA3 -0.282 3.666 3.960 -0.021 0.000 0.350 36 G C -1.807 173.087 174.900 -0.011 0.000 1.250 36 G CA 1.040 46.131 45.100 -0.015 0.000 0.978 36 G HN 0.256 8.539 8.290 -0.011 0.000 0.551 37 A N -0.892 121.917 122.820 -0.018 0.000 2.608 37 A HA 0.279 4.599 4.320 -0.000 0.000 0.292 37 A C -1.698 175.867 177.584 -0.032 0.000 1.066 37 A CA -0.973 51.058 52.037 -0.010 0.000 0.676 37 A CB 2.382 21.384 19.000 0.003 0.000 1.277 37 A HN -0.084 8.049 8.150 -0.028 0.000 0.413 38 V N -1.028 118.873 119.914 -0.022 0.000 3.139 38 V HA -0.253 3.779 4.120 -0.147 0.000 0.307 38 V C -0.301 175.726 176.094 -0.111 0.000 1.095 38 V CA 1.549 63.792 62.300 -0.096 0.000 1.160 38 V CB -0.360 31.429 31.823 -0.056 0.000 1.003 38 V HN 0.398 8.599 8.190 0.017 0.000 0.489 39 L N 2.841 123.931 121.223 -0.222 0.000 2.670 39 L HA 0.165 4.461 4.340 -0.073 0.000 0.177 39 L C -0.154 176.620 176.870 -0.160 0.000 1.181 39 L CA 0.573 55.321 54.840 -0.153 0.000 0.856 39 L CB 1.073 43.038 42.059 -0.158 0.000 1.205 39 L HN 0.864 8.894 8.230 -0.333 0.000 0.506 40 D N -5.736 114.478 120.400 -0.309 0.000 2.714 40 D HA 0.201 4.937 4.640 0.092 -0.041 0.278 40 D C -2.109 173.903 176.300 -0.481 0.000 1.102 40 D CA -1.225 52.676 54.000 -0.165 0.000 1.108 40 D CB 2.804 43.597 40.800 -0.012 0.000 1.444 40 D HN -0.757 7.387 8.370 -0.377 0.000 0.568 41 Y N -6.783 113.601 120.300 0.141 0.000 2.597 41 Y HA 0.685 5.420 4.550 0.090 -0.132 0.340 41 Y C -1.452 174.537 175.900 0.150 0.000 1.097 41 Y CA -1.288 56.900 58.100 0.147 0.000 1.037 41 Y CB 4.611 43.233 38.460 0.270 0.000 1.305 41 Y HN 0.759 9.260 8.280 0.369 0.000 0.463 42 E N 0.334 120.678 120.200 0.240 0.000 2.272 42 E HA 0.888 5.621 4.350 0.235 -0.242 0.269 42 E C -1.877 174.791 176.600 0.112 0.000 0.877 42 E CA -2.606 53.916 56.400 0.202 0.000 0.755 42 E CB 4.548 34.391 29.700 0.238 0.000 1.192 42 E HN 0.284 8.747 8.360 0.172 0.000 0.422 43 V N 5.602 125.561 119.914 0.075 0.000 2.350 43 V HA 0.372 4.671 4.120 -0.030 -0.196 0.285 43 V C -1.528 174.531 176.094 -0.058 0.000 1.014 43 V CA -1.249 61.050 62.300 -0.001 0.000 0.831 43 V CB 0.982 32.798 31.823 -0.011 0.000 1.000 43 V HN 0.332 8.592 8.190 0.118 0.000 0.433 44 K N 9.448 129.728 120.400 -0.200 0.000 2.281 44 K HA 0.478 4.627 4.320 -0.590 -0.184 0.272 44 K C -1.469 175.041 176.600 -0.151 0.000 1.048 44 K CA -1.700 54.307 56.287 -0.467 0.000 0.898 44 K CB 1.521 33.491 32.500 -0.884 0.000 1.128 44 K HN 0.244 8.426 8.250 -0.114 0.000 0.460 45 Y N 4.465 124.663 120.300 -0.171 0.000 2.331 45 Y HA 0.724 5.480 4.550 0.007 -0.202 0.334 45 Y C -1.909 174.066 175.900 0.125 0.000 0.960 45 Y CA -3.688 54.397 58.100 -0.026 0.000 1.130 45 Y CB 1.649 40.051 38.460 -0.096 0.000 1.164 45 Y HN -0.089 8.054 8.280 -0.229 0.000 0.458 46 H N 2.019 121.111 119.070 0.037 0.000 2.759 46 H HA 0.445 5.010 4.556 0.015 0.000 0.354 46 H C -1.283 174.144 175.328 0.165 0.000 1.074 46 H CA -1.781 54.294 56.048 0.045 0.000 1.226 46 H CB 2.703 32.426 29.762 -0.064 0.000 1.648 46 H HN -0.410 8.055 8.280 0.309 0.000 0.529 47 E N 4.270 124.487 120.200 0.029 0.000 2.570 47 E HA -0.373 3.453 4.350 -0.874 0.000 0.274 47 E C 0.438 176.749 176.600 -0.482 0.000 1.073 47 E CA 1.364 57.538 56.400 -0.376 0.000 1.005 47 E CB 0.639 30.202 29.700 -0.228 0.000 1.008 47 E HN 0.485 8.993 8.360 0.247 0.000 0.460 48 K N 5.768 125.906 120.400 -0.437 0.000 3.165 48 K HA -0.036 4.070 4.320 -0.357 0.000 0.259 48 K C -0.751 175.742 176.600 -0.178 0.000 1.282 48 K CA 0.036 56.143 56.287 -0.299 0.000 1.259 48 K CB -1.208 31.163 32.500 -0.216 0.000 1.546 48 K HN 0.160 8.100 8.250 -0.516 0.000 0.384 49 G N -0.545 108.171 108.800 -0.140 0.000 4.504 49 G HA2 -0.040 3.895 3.960 -0.043 0.000 0.229 49 G HA3 -0.040 3.874 3.960 -0.077 0.000 0.229 49 G C -1.728 173.155 174.900 -0.029 0.000 3.132 49 G CA 0.350 45.409 45.100 -0.067 0.000 0.731 49 G HN -0.510 7.591 8.290 -0.166 0.089 0.253 50 A N 0.017 122.847 122.820 0.016 0.000 2.569 50 A HA 0.348 4.681 4.320 0.021 0.000 0.290 50 A C -2.390 175.235 177.584 0.068 0.000 1.136 50 A CA -0.431 51.633 52.037 0.044 0.000 0.710 50 A CB 2.241 21.276 19.000 0.059 0.000 1.303 50 A HN -0.218 7.955 8.150 0.037 0.000 0.413 51 E N -0.110 120.116 120.200 0.042 0.000 2.356 51 E HA 0.140 4.507 4.350 0.028 0.000 0.275 51 E C -0.873 175.733 176.600 0.011 0.000 0.904 51 E CA -0.138 56.277 56.400 0.025 0.000 0.757 51 E CB 2.086 31.794 29.700 0.013 0.000 1.232 51 E HN 0.212 8.592 8.360 0.033 0.000 0.442 52 G N 2.815 111.612 108.800 -0.005 0.000 2.640 52 G HA2 -0.095 3.855 3.960 -0.015 0.000 0.686 52 G HA3 -0.095 3.861 3.960 -0.005 0.000 0.686 52 G C -1.617 173.270 174.900 -0.022 0.000 1.229 52 G CA -0.750 44.343 45.100 -0.012 0.000 0.796 52 G HN -0.051 8.232 8.290 -0.012 0.000 0.654 53 P HA 0.074 4.474 4.420 -0.033 0.000 0.219 53 P C -0.295 176.993 177.300 -0.019 0.000 1.150 53 P CA 1.322 64.403 63.100 -0.032 0.000 0.814 53 P CB 0.329 32.001 31.700 -0.046 0.000 0.787 54 S N -3.194 112.496 115.700 -0.017 0.000 2.387 54 S HA -0.116 4.346 4.470 -0.015 0.000 0.226 54 S C 1.544 176.145 174.600 0.002 0.000 1.026 54 S CA 1.708 59.902 58.200 -0.010 0.000 0.972 54 S CB -0.128 63.066 63.200 -0.010 0.000 0.814 54 S HN -0.222 8.077 8.310 -0.019 0.000 0.477 55 S N 0.346 116.050 115.700 0.006 0.000 2.380 55 S HA -0.241 4.241 4.470 0.020 0.000 0.229 55 S C 0.368 174.975 174.600 0.012 0.000 1.043 55 S CA 2.184 60.396 58.200 0.019 0.000 1.038 55 S CB 0.277 63.498 63.200 0.035 0.000 0.872 55 S HN -0.062 8.249 8.310 0.002 0.000 0.456 56 V N 0.363 120.279 119.914 0.003 0.000 2.686 56 V HA -0.221 3.874 4.120 -0.042 0.000 0.295 56 V C -1.490 174.586 176.094 -0.029 0.000 1.055 56 V CA -0.106 62.175 62.300 -0.033 0.000 1.050 56 V CB 1.080 32.861 31.823 -0.069 0.000 0.984 56 V HN -0.847 7.337 8.190 0.001 0.006 0.482 57 R N 5.998 126.348 120.500 -0.250 0.000 2.674 57 R HA 0.262 4.619 4.340 0.028 0.000 0.266 57 R C -1.266 175.014 176.300 -0.034 0.000 1.016 57 R CA -2.088 53.900 56.100 -0.186 0.000 1.062 57 R CB 2.501 32.489 30.300 -0.521 0.000 1.142 57 R HN -0.470 7.514 8.270 -0.477 0.000 0.517 58 F N -2.205 117.718 119.950 -0.046 0.000 2.556 58 F HA 0.378 5.142 4.527 0.075 -0.192 0.314 58 F C -0.436 175.442 175.800 0.129 0.000 1.106 58 F CA -0.966 57.067 58.000 0.054 0.000 0.911 58 F CB 3.445 42.463 39.000 0.030 0.000 1.190 58 F HN 0.037 8.497 8.300 0.267 0.000 0.448 59 L N 3.439 124.820 121.223 0.263 0.000 2.372 59 L HA 0.420 4.894 4.340 0.222 0.000 0.274 59 L C -1.963 175.041 176.870 0.224 0.000 0.988 59 L CA -0.669 54.307 54.840 0.227 0.000 0.833 59 L CB 3.548 45.722 42.059 0.192 0.000 1.236 59 L HN 1.099 9.706 8.230 0.171 -0.274 0.410 60 K N 7.443 127.970 120.400 0.211 0.000 2.234 60 K HA 0.517 5.128 4.320 0.242 -0.146 0.277 60 K C -0.498 176.216 176.600 0.190 0.000 1.038 60 K CA -0.313 56.100 56.287 0.211 0.000 0.888 60 K CB 1.038 33.650 32.500 0.186 0.000 1.091 60 K HN 0.312 8.677 8.250 0.191 0.000 0.467 61 T N 4.473 119.168 114.554 0.234 0.000 2.893 61 T HA 0.281 4.732 4.350 0.168 0.000 0.293 61 T C -0.625 174.244 174.700 0.282 0.000 1.027 61 T CA -2.262 59.975 62.100 0.228 0.000 0.988 61 T CB 2.264 71.277 68.868 0.243 0.000 1.043 61 T HN 0.622 9.028 8.240 0.276 0.000 0.461 62 S N 6.612 122.436 115.700 0.206 0.000 2.614 62 S HA 0.170 4.782 4.470 0.237 0.000 0.230 62 S C -0.351 174.393 174.600 0.239 0.000 0.952 62 S CA -0.344 57.981 58.200 0.208 0.000 0.949 62 S CB -0.024 63.243 63.200 0.113 0.000 0.786 62 S HN 0.519 8.918 8.310 0.149 0.000 0.478 63 E N -0.120 120.204 120.200 0.208 0.000 2.428 63 E HA 0.205 4.590 4.350 0.058 0.000 0.259 63 E C -1.163 175.240 176.600 -0.328 0.000 0.930 63 E CA -1.489 54.913 56.400 0.004 0.000 0.823 63 E CB 3.050 32.698 29.700 -0.087 0.000 1.403 63 E HN -0.830 7.573 8.360 0.228 0.094 0.415 64 N N -1.878 116.410 118.700 -0.687 0.000 2.327 64 N HA -0.068 3.654 4.740 -1.698 0.000 0.231 64 N C -1.434 172.819 175.510 -2.096 0.000 1.130 64 N CA -0.403 51.727 53.050 -1.534 0.000 0.845 64 N CB -0.747 37.021 38.487 -1.199 0.000 1.073 64 N HN 0.360 8.450 8.380 -0.483 0.000 0.496 65 R N -5.436 114.365 120.500 -1.164 0.000 2.643 65 R HA 0.772 4.546 4.340 -1.242 -0.179 0.269 65 R C -2.856 173.327 176.300 -0.195 0.000 1.037 65 R CA -0.993 54.620 56.100 -0.812 0.000 0.894 65 R CB 3.741 33.742 30.300 -0.499 0.000 1.238 65 R HN -0.695 7.091 8.270 -0.639 0.101 0.459 66 A N -0.464 122.368 122.820 0.019 0.000 2.539 66 A HA 0.357 4.703 4.320 0.044 0.000 0.296 66 A C -2.897 174.696 177.584 0.015 0.000 1.073 66 A CA -0.827 51.261 52.037 0.084 0.000 0.700 66 A CB 3.867 22.988 19.000 0.202 0.000 1.296 66 A HN 0.650 8.810 8.150 0.018 0.000 0.405 67 E N 2.055 122.247 120.200 -0.013 0.000 2.255 67 E HA 0.266 4.585 4.350 -0.052 0.000 0.245 67 E C -1.165 175.388 176.600 -0.077 0.000 0.909 67 E CA -1.418 54.955 56.400 -0.045 0.000 0.747 67 E CB 0.712 30.391 29.700 -0.036 0.000 1.215 67 E HN 0.282 8.643 8.360 0.002 0.000 0.424 68 L N 4.901 126.037 121.223 -0.145 0.000 2.417 68 L HA 0.114 4.322 4.340 -0.221 0.000 0.268 68 L C -0.458 176.307 176.870 -0.174 0.000 1.158 68 L CA 0.656 55.349 54.840 -0.245 0.000 0.819 68 L CB 0.644 42.416 42.059 -0.478 0.000 1.112 68 L HN -0.124 8.020 8.230 -0.143 0.000 0.458 69 R N -0.400 120.012 120.500 -0.146 0.000 2.855 69 R HA 0.484 4.937 4.340 -0.084 -0.163 0.266 69 R C -0.291 175.973 176.300 -0.059 0.000 1.034 69 R CA -1.421 54.631 56.100 -0.081 0.000 0.944 69 R CB 4.042 34.321 30.300 -0.036 0.000 1.219 69 R HN -0.056 8.121 8.270 -0.155 0.000 0.474 70 G N 1.914 110.696 108.800 -0.030 0.000 2.331 70 G HA2 -0.336 3.627 3.960 0.004 0.000 0.254 70 G HA3 -0.336 3.636 3.960 0.019 0.000 0.254 70 G C -1.438 173.455 174.900 -0.011 0.000 0.879 70 G CA 0.819 45.918 45.100 -0.002 0.000 1.287 70 G HN 0.173 8.446 8.290 -0.028 0.000 0.383 71 L N -0.765 120.438 121.223 -0.034 0.000 2.376 71 L HA 0.257 4.562 4.340 -0.059 0.000 0.258 71 L C -0.381 176.524 176.870 0.059 0.000 1.013 71 L CA -2.311 52.487 54.840 -0.071 0.000 0.822 71 L CB 3.550 45.459 42.059 -0.252 0.000 1.388 71 L HN -0.809 7.406 8.230 -0.025 0.000 0.413 72 K N 2.349 122.885 120.400 0.227 0.000 2.183 72 K HA 0.054 4.467 4.320 0.155 0.000 0.272 72 K C -0.714 176.036 176.600 0.251 0.000 1.113 72 K CA -1.199 55.246 56.287 0.263 0.000 0.949 72 K CB -0.817 31.864 32.500 0.301 0.000 1.365 72 K HN 0.132 8.567 8.250 0.309 0.000 0.420 73 R N 2.852 123.432 120.500 0.134 0.000 2.566 73 R HA -0.301 4.107 4.340 0.112 0.000 0.273 73 R C 1.155 177.512 176.300 0.096 0.000 0.981 73 R CA 1.457 57.619 56.100 0.103 0.000 1.091 73 R CB -0.255 30.080 30.300 0.059 0.000 0.924 73 R HN -0.288 8.041 8.270 0.098 0.000 0.411 74 G N 4.316 113.170 108.800 0.089 0.000 3.329 74 G HA2 -0.435 3.553 3.960 0.047 0.000 0.220 74 G HA3 -0.435 3.549 3.960 0.040 0.000 0.220 74 G C -0.504 174.421 174.900 0.042 0.000 1.358 74 G CA -0.021 45.113 45.100 0.056 0.000 0.856 74 G HN 0.603 8.952 8.290 0.099 0.000 0.551 75 A N 3.083 125.922 122.820 0.031 0.000 2.553 75 A HA -0.114 4.151 4.320 -0.091 0.000 0.258 75 A C 0.365 177.856 177.584 -0.155 0.000 1.069 75 A CA 0.256 52.241 52.037 -0.087 0.000 0.767 75 A CB -0.002 18.909 19.000 -0.149 0.000 0.997 75 A HN -0.484 7.624 8.150 0.064 0.080 0.512 76 S N 2.235 117.843 115.700 -0.153 0.000 2.561 76 S HA -0.211 4.267 4.470 0.014 0.000 0.294 76 S C -1.346 173.094 174.600 -0.266 0.000 1.294 76 S CA 0.907 59.044 58.200 -0.104 0.000 1.055 76 S CB 0.741 63.895 63.200 -0.077 0.000 0.819 76 S HN -0.009 8.224 8.310 -0.128 0.000 0.503 77 Y N 3.030 123.341 120.300 0.018 0.000 2.331 77 Y HA 0.111 4.623 4.550 -0.062 0.000 0.326 77 Y C -0.677 175.221 175.900 -0.004 0.000 1.020 77 Y CA -0.327 57.771 58.100 -0.003 0.000 1.136 77 Y CB 2.677 41.164 38.460 0.045 0.000 1.157 77 Y HN 0.109 8.492 8.280 0.172 0.000 0.444 78 L N 5.658 126.918 121.223 0.062 0.000 2.312 78 L HA 0.105 4.425 4.340 -0.032 0.000 0.287 78 L C -0.808 176.094 176.870 0.053 0.000 1.091 78 L CA -0.159 54.681 54.840 0.001 0.000 0.846 78 L CB -0.074 41.951 42.059 -0.056 0.000 1.219 78 L HN 0.128 8.319 8.230 -0.066 0.000 0.439 79 V N 6.753 126.689 119.914 0.036 0.000 2.532 79 V HA 0.302 4.645 4.120 0.034 -0.203 0.295 79 V C -1.131 174.911 176.094 -0.087 0.000 1.041 79 V CA -1.363 60.932 62.300 -0.008 0.000 0.926 79 V CB 1.743 33.527 31.823 -0.064 0.000 0.992 79 V HN -0.023 8.194 8.190 0.045 0.000 0.457 80 Q N 4.757 124.477 119.800 -0.134 0.000 2.292 80 Q HA 0.392 4.699 4.340 -0.056 0.000 0.270 80 Q C -1.715 174.313 176.000 0.047 0.000 1.024 80 Q CA -1.365 54.382 55.803 -0.093 0.000 0.768 80 Q CB 3.175 31.716 28.738 -0.327 0.000 1.250 80 Q HN 0.027 8.214 8.270 -0.139 0.000 0.447 81 V N 5.356 125.235 119.914 -0.058 0.000 2.370 81 V HA 0.689 4.919 4.120 -0.189 -0.223 0.279 81 V C -0.708 175.296 176.094 -0.150 0.000 1.029 81 V CA -0.950 61.191 62.300 -0.264 0.000 0.870 81 V CB 1.249 32.546 31.823 -0.877 0.000 0.984 81 V HN 0.603 8.738 8.190 -0.092 0.000 0.451 82 R N 5.750 126.161 120.500 -0.149 0.000 2.778 82 R HA 0.507 4.734 4.340 -0.187 0.000 0.277 82 R C -2.337 173.921 176.300 -0.070 0.000 0.977 82 R CA -2.326 53.627 56.100 -0.245 0.000 0.950 82 R CB 3.740 33.582 30.300 -0.762 0.000 1.165 82 R HN 0.540 8.758 8.270 -0.088 0.000 0.474 83 A N 0.277 123.049 122.820 -0.080 0.000 2.325 83 A HA 0.673 4.913 4.320 -0.340 -0.123 0.333 83 A C -1.927 175.495 177.584 -0.269 0.000 1.155 83 A CA -1.841 50.079 52.037 -0.195 0.000 0.814 83 A CB 3.210 22.161 19.000 -0.081 0.000 1.206 83 A HN 0.556 8.644 8.150 -0.104 0.000 0.482 84 R N 2.170 122.409 120.500 -0.435 0.000 2.494 84 R HA 0.409 4.503 4.340 -0.410 0.000 0.305 84 R C -1.274 174.807 176.300 -0.364 0.000 0.959 84 R CA -1.455 54.376 56.100 -0.449 0.000 0.864 84 R CB 2.862 32.787 30.300 -0.624 0.000 1.159 84 R HN 0.556 8.433 8.270 -0.654 0.000 0.446 85 S N 3.076 118.607 115.700 -0.281 0.000 2.751 85 S HA 0.420 4.777 4.470 -0.189 0.000 0.310 85 S C -0.794 173.704 174.600 -0.169 0.000 1.128 85 S CA -2.542 55.543 58.200 -0.192 0.000 0.931 85 S CB 2.072 65.194 63.200 -0.130 0.000 1.177 85 S HN -0.390 7.748 8.310 -0.285 0.000 0.530 86 E N 0.818 120.948 120.200 -0.116 0.000 2.160 86 E HA -0.310 3.980 4.350 -0.101 0.000 0.195 86 E C 2.135 178.684 176.600 -0.084 0.000 0.991 86 E CA 2.968 59.313 56.400 -0.092 0.000 0.810 86 E CB 0.120 29.782 29.700 -0.063 0.000 0.742 86 E HN 0.571 8.871 8.360 -0.100 0.000 0.466 87 A N 0.047 122.820 122.820 -0.079 0.000 1.841 87 A HA -0.075 4.217 4.320 -0.046 0.000 0.214 87 A C 0.445 177.989 177.584 -0.068 0.000 1.195 87 A CA 1.641 53.642 52.037 -0.060 0.000 0.611 87 A CB 0.165 19.137 19.000 -0.048 0.000 0.835 87 A HN 0.020 8.098 8.150 -0.081 0.022 0.443 88 G N -3.650 105.091 108.800 -0.099 0.000 2.315 88 G HA2 0.007 3.885 3.960 -0.137 0.000 0.294 88 G HA3 0.007 3.946 3.960 -0.034 0.000 0.294 88 G C -2.178 172.643 174.900 -0.132 0.000 1.300 88 G CA -0.621 44.420 45.100 -0.100 0.000 0.843 88 G HN -0.647 7.574 8.290 -0.115 0.000 0.527 89 Y N 1.377 121.631 120.300 -0.077 0.000 2.650 89 Y HA -0.162 4.308 4.550 -0.133 0.000 0.331 89 Y C 0.724 176.549 175.900 -0.124 0.000 1.165 89 Y CA 1.728 59.760 58.100 -0.112 0.000 1.473 89 Y CB -0.199 38.199 38.460 -0.103 0.000 1.224 89 Y HN 0.252 8.601 8.280 0.113 0.000 0.533 90 G N 5.586 114.381 108.800 -0.007 0.000 2.528 90 G HA2 0.245 4.190 3.960 -0.025 0.000 0.289 90 G HA3 0.245 4.166 3.960 -0.065 0.000 0.289 90 G C -2.413 172.428 174.900 -0.097 0.000 1.192 90 G CA -1.590 43.481 45.100 -0.048 0.000 0.921 90 G HN 0.262 8.526 8.290 -0.044 0.000 0.512 91 P HA 0.029 4.437 4.420 -0.020 0.000 0.271 91 P C -0.737 176.532 177.300 -0.051 0.000 1.216 91 P CA -0.555 62.526 63.100 -0.032 0.000 0.771 91 P CB 0.758 32.472 31.700 0.025 0.000 0.864 92 F N 1.425 121.377 119.950 0.002 0.000 2.602 92 F HA -0.275 4.231 4.527 -0.034 0.000 0.385 92 F C 1.228 177.012 175.800 -0.026 0.000 1.063 92 F CA 1.375 59.359 58.000 -0.026 0.000 1.233 92 F CB 0.043 39.018 39.000 -0.042 0.000 1.067 92 F HN 0.084 8.487 8.300 0.172 0.000 0.564 93 G N 3.514 112.390 108.800 0.127 0.000 2.785 93 G HA2 -0.206 3.790 3.960 0.061 0.000 0.256 93 G HA3 -0.206 3.921 3.960 0.040 -0.144 0.256 93 G C -0.767 174.183 174.900 0.083 0.000 1.248 93 G CA -0.352 44.792 45.100 0.074 0.000 0.914 93 G HN -0.243 8.101 8.290 0.089 0.000 0.580 94 Q N 0.590 120.428 119.800 0.064 0.000 2.286 94 Q HA -0.131 4.244 4.340 0.058 0.000 0.290 94 Q C 0.955 176.979 176.000 0.040 0.000 1.049 94 Q CA 0.454 56.291 55.803 0.057 0.000 0.923 94 Q CB 0.133 28.906 28.738 0.059 0.000 1.183 94 Q HN -0.072 8.234 8.270 0.061 0.000 0.383 95 E N 3.498 123.705 120.200 0.011 0.000 2.812 95 E HA -0.354 3.947 4.350 -0.081 0.000 0.276 95 E C -1.322 175.196 176.600 -0.138 0.000 0.946 95 E CA 0.880 57.230 56.400 -0.083 0.000 0.971 95 E CB 0.161 29.802 29.700 -0.098 0.000 0.960 95 E HN 0.120 8.497 8.360 0.028 0.000 0.479 96 H N 5.069 123.930 119.070 -0.349 0.000 2.609 96 H HA 0.370 4.828 4.556 -0.163 0.000 0.344 96 H C -1.926 173.157 175.328 -0.408 0.000 1.040 96 H CA -1.135 54.749 56.048 -0.273 0.000 1.216 96 H CB 3.126 32.820 29.762 -0.113 0.000 1.529 96 H HN -0.268 7.912 8.280 -0.167 0.000 0.519 97 H N 6.189 125.135 119.070 -0.207 0.000 2.489 97 H HA 0.487 5.101 4.556 0.097 0.000 0.343 97 H C -0.261 175.001 175.328 -0.111 0.000 1.086 97 H CA -1.397 54.618 56.048 -0.055 0.000 1.198 97 H CB 1.720 31.445 29.762 -0.061 0.000 1.490 97 H HN 0.204 8.251 8.280 -0.388 0.000 0.504 98 S N 2.231 118.046 115.700 0.193 0.000 2.707 98 S HA 0.081 4.650 4.470 0.165 0.000 0.276 98 S C 0.829 175.491 174.600 0.105 0.000 1.179 98 S CA -0.552 57.751 58.200 0.171 0.000 0.992 98 S CB 1.278 64.597 63.200 0.198 0.000 1.030 98 S HN 0.266 8.719 8.310 0.239 0.000 0.554 99 Q N 0.225 120.073 119.800 0.081 0.000 2.304 99 Q HA 0.077 4.442 4.340 0.042 0.000 0.204 99 Q C 0.065 176.098 176.000 0.056 0.000 0.936 99 Q CA 1.086 56.920 55.803 0.052 0.000 0.878 99 Q CB 0.905 29.665 28.738 0.037 0.000 0.983 99 Q HN 0.425 8.749 8.270 0.091 0.000 0.516 100 T N -3.441 111.151 114.554 0.063 0.000 3.728 100 T HA -0.558 3.822 4.350 0.051 0.000 0.355 100 T C -0.487 174.240 174.700 0.044 0.000 0.760 100 T CA 0.777 62.913 62.100 0.060 0.000 1.841 100 T CB -1.187 67.736 68.868 0.091 0.000 1.853 100 T HN -0.255 8.026 8.240 0.068 0.000 0.743 101 Q N -1.178 118.642 119.800 0.033 0.000 2.730 101 Q HA -0.263 4.090 4.340 0.021 0.000 0.255 101 Q C 0.764 176.777 176.000 0.021 0.000 1.155 101 Q CA 1.473 57.290 55.803 0.023 0.000 1.035 101 Q CB 0.512 29.261 28.738 0.017 0.000 1.335 101 Q HN -0.027 8.227 8.270 0.034 0.037 0.556 102 L N -5.293 115.939 121.223 0.016 0.000 3.217 102 L HA 0.348 4.698 4.340 0.016 0.000 0.288 102 L C -0.526 176.350 176.870 0.010 0.000 1.202 102 L CA -1.341 53.508 54.840 0.014 0.000 1.027 102 L CB 0.071 42.138 42.059 0.014 0.000 1.427 102 L HN 0.149 8.387 8.230 0.013 0.000 0.600 103 D N 0.233 120.639 120.400 0.009 0.000 2.358 103 D HA -0.021 4.623 4.640 0.006 0.000 0.244 103 D C -0.168 176.136 176.300 0.006 0.000 1.163 103 D CA -0.197 53.807 54.000 0.007 0.000 0.945 103 D CB 1.082 41.885 40.800 0.005 0.000 1.152 103 D HN -0.566 7.810 8.370 0.010 0.000 0.451 104 S N -1.364 114.339 115.700 0.005 0.000 2.811 104 S HA 0.183 4.656 4.470 0.005 0.000 0.237 104 S C -0.034 174.568 174.600 0.004 0.000 1.038 104 S CA 0.278 58.481 58.200 0.004 0.000 0.881 104 S CB 0.821 64.023 63.200 0.004 0.000 0.815 104 S HN 0.388 8.700 8.310 0.004 0.000 0.582 105 G N 2.848 111.650 108.800 0.003 0.000 3.428 105 G HA2 0.221 4.182 3.960 0.002 0.000 0.344 105 G HA3 0.221 4.182 3.960 0.002 0.000 0.344 105 G C -2.603 172.298 174.900 0.002 0.000 1.256 105 G CA -1.059 44.043 45.100 0.002 0.000 1.209 105 G HN -0.222 8.070 8.290 0.003 0.000 0.470 106 P HA 0.075 4.496 4.420 0.002 0.000 0.271 106 P C -0.708 176.593 177.300 0.001 0.000 1.220 106 P CA -0.504 62.597 63.100 0.002 0.000 0.768 106 P CB 1.306 33.008 31.700 0.003 0.000 0.848 107 S N 0.869 116.569 115.700 0.001 0.000 2.465 107 S HA 0.065 4.535 4.470 0.000 0.000 0.279 107 S C 0.447 175.047 174.600 0.000 0.000 1.201 107 S CA -0.540 57.660 58.200 0.000 0.000 1.053 107 S CB 0.540 63.740 63.200 -0.000 0.000 0.953 107 S HN 0.024 8.334 8.310 0.000 0.000 0.488 108 S N 6.234 121.934 115.700 0.000 0.000 2.355 108 S HA -0.031 4.439 4.470 0.000 0.000 0.216 108 S C -0.080 174.520 174.600 -0.000 0.000 1.037 108 S CA 0.522 58.722 58.200 0.000 0.000 0.955 108 S CB 0.333 63.533 63.200 0.001 0.000 0.877 108 S HN 0.751 9.062 8.310 0.000 0.000 0.488 109 G N 0.000 108.800 108.800 -0.000 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 -0.001 0.000 0.244 109 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 109 G HN 0.000 8.290 8.290 -0.000 0.000 0.925