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 2edr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPAH FIGRLRHQES IEGATATLRC ELSKAAPVEW RKGRESLRDG DATA SEQUENCE DRHSLRQDGA VCELQICGLA VADAGEYSCV CGEERTSATL TVKALPSGPS DATA SEQUENCE 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 2 S N 0.182 115.882 115.700 -0.001 0.000 2.621 2 S HA 0.297 4.766 4.470 -0.001 0.000 0.302 2 S C 0.275 174.875 174.600 -0.001 0.000 1.093 2 S CA -0.648 57.551 58.200 -0.001 0.000 1.017 2 S CB 1.401 64.600 63.200 -0.001 0.000 1.077 2 S HN -0.275 8.035 8.310 -0.000 0.000 0.517 3 S N 1.755 117.454 115.700 -0.001 0.000 2.549 3 S HA -0.121 4.349 4.470 -0.001 0.000 0.278 3 S C 0.633 175.232 174.600 -0.001 0.000 1.344 3 S CA 0.984 59.184 58.200 -0.001 0.000 1.025 3 S CB 0.065 63.264 63.200 -0.002 0.000 0.851 3 S HN 0.271 8.580 8.310 -0.001 0.000 0.530 4 G N 1.572 110.371 108.800 -0.001 0.000 2.601 4 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.252 4 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.252 4 G C -1.263 173.637 174.900 -0.001 0.000 1.294 4 G CA -0.351 44.748 45.100 -0.001 0.000 0.912 4 G HN 0.025 8.314 8.290 -0.002 0.000 0.574 5 S N -0.564 115.136 115.700 -0.000 0.000 2.705 5 S HA 0.316 4.786 4.470 0.001 0.000 0.280 5 S C -0.294 174.307 174.600 0.003 0.000 1.174 5 S CA -1.084 57.117 58.200 0.001 0.000 0.823 5 S CB 1.449 64.649 63.200 -0.001 0.000 1.162 5 S HN -0.049 8.261 8.310 -0.000 0.000 0.487 6 S N 0.484 116.188 115.700 0.007 0.000 2.444 6 S HA 0.180 4.656 4.470 0.011 0.000 0.223 6 S C 0.284 174.895 174.600 0.017 0.000 1.054 6 S CA 1.138 59.347 58.200 0.015 0.000 0.947 6 S CB 0.633 63.849 63.200 0.027 0.000 0.850 6 S HN 0.720 9.033 8.310 0.005 0.000 0.527 7 G N 1.643 110.450 108.800 0.011 0.000 2.298 7 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.309 7 G HA3 -0.175 3.793 3.960 0.013 0.000 0.309 7 G C -2.982 171.915 174.900 -0.005 0.000 1.279 7 G CA -0.642 44.462 45.100 0.006 0.000 1.042 7 G HN -0.321 7.973 8.290 0.007 0.000 0.480 8 P HA 0.087 4.469 4.420 -0.062 0.000 0.282 8 P C -1.210 176.040 177.300 -0.083 0.000 1.286 8 P CA -0.389 62.678 63.100 -0.054 0.000 0.777 8 P CB 0.954 32.621 31.700 -0.056 0.000 1.184 9 A N -1.534 121.181 122.820 -0.176 0.000 2.404 9 A HA 0.013 4.150 4.320 -0.305 0.000 0.273 9 A C -0.845 176.539 177.584 -0.333 0.000 1.144 9 A CA -0.150 51.707 52.037 -0.301 0.000 0.806 9 A CB 0.650 19.438 19.000 -0.353 0.000 1.080 9 A HN 0.161 8.203 8.150 -0.179 0.000 0.509 10 H N 3.445 122.422 119.070 -0.155 0.000 2.782 10 H HA 0.089 4.763 4.556 -0.078 -0.165 0.285 10 H C -1.183 174.092 175.328 -0.087 0.000 1.093 10 H CA -1.900 54.091 56.048 -0.094 0.000 1.410 10 H CB -0.493 29.254 29.762 -0.026 0.000 1.439 10 H HN 0.302 8.182 8.280 -0.667 0.000 0.469 11 F N 5.069 125.030 119.950 0.019 0.000 2.473 11 F HA -0.324 4.309 4.527 -0.065 -0.144 0.405 11 F C 1.161 176.988 175.800 0.046 0.000 0.988 11 F CA 2.087 60.077 58.000 -0.017 0.000 1.096 11 F CB -0.910 38.065 39.000 -0.042 0.000 0.944 11 F HN 0.315 8.664 8.300 0.082 0.000 0.530 12 I N 0.299 120.965 120.570 0.160 0.000 3.081 12 I HA 0.233 4.522 4.170 0.199 0.000 0.274 12 I C 0.451 176.637 176.117 0.114 0.000 1.178 12 I CA 0.175 61.564 61.300 0.148 0.000 1.460 12 I CB 0.459 38.513 38.000 0.089 0.000 1.137 12 I HN -0.496 7.751 8.210 0.062 0.000 0.443 13 G N 0.536 109.405 108.800 0.114 0.000 4.829 13 G HA2 0.239 4.237 3.960 0.063 0.000 0.320 13 G HA3 0.239 4.242 3.960 0.072 0.000 0.320 13 G C -0.686 174.261 174.900 0.079 0.000 1.445 13 G CA -0.890 44.260 45.100 0.083 0.000 1.151 13 G HN -0.672 7.697 8.290 0.132 0.000 0.572 14 R N 1.234 121.767 120.500 0.055 0.000 2.655 14 R HA -0.346 3.936 4.340 -0.097 0.000 0.266 14 R C 0.652 176.914 176.300 -0.064 0.000 0.981 14 R CA 0.934 57.006 56.100 -0.047 0.000 1.098 14 R CB 0.176 30.427 30.300 -0.081 0.000 0.928 14 R HN -0.265 8.048 8.270 0.072 0.000 0.425 15 L N -0.170 120.979 121.223 -0.123 0.000 2.356 15 L HA -0.193 4.143 4.340 -0.007 0.000 0.241 15 L C 0.310 177.103 176.870 -0.127 0.000 1.242 15 L CA 0.964 55.758 54.840 -0.078 0.000 0.820 15 L CB 0.659 42.677 42.059 -0.069 0.000 1.124 15 L HN -0.427 7.676 8.230 -0.211 0.000 0.584 16 R N -2.152 118.273 120.500 -0.125 0.000 2.518 16 R HA 0.143 4.259 4.340 -0.372 0.000 0.287 16 R C -1.398 174.813 176.300 -0.148 0.000 1.135 16 R CA -1.378 54.605 56.100 -0.195 0.000 0.967 16 R CB 1.597 31.861 30.300 -0.060 0.000 1.212 16 R HN 0.074 8.309 8.270 -0.057 0.000 0.422 17 H N 3.038 122.126 119.070 0.030 0.000 3.218 17 H HA -0.112 4.651 4.556 0.042 -0.182 0.259 17 H C 0.356 175.697 175.328 0.022 0.000 0.834 17 H CA 0.963 57.029 56.048 0.031 0.000 1.424 17 H CB -0.952 28.826 29.762 0.027 0.000 1.405 17 H HN 0.176 7.721 8.280 -1.226 0.000 0.520 18 Q N 4.660 124.518 119.800 0.097 0.000 2.306 18 Q HA 0.282 4.654 4.340 0.054 0.000 0.265 18 Q C -1.531 174.492 176.000 0.039 0.000 1.022 18 Q CA -1.653 54.179 55.803 0.047 0.000 0.853 18 Q CB 3.192 31.931 28.738 0.002 0.000 1.327 18 Q HN -0.138 8.184 8.270 0.088 0.000 0.449 19 E N 4.885 125.100 120.200 0.026 0.000 2.155 19 E HA 0.653 5.226 4.350 0.025 -0.208 0.264 19 E C -1.151 175.449 176.600 0.001 0.000 0.886 19 E CA -1.392 55.019 56.400 0.019 0.000 0.752 19 E CB 1.748 31.462 29.700 0.022 0.000 1.133 19 E HN 0.389 8.763 8.360 0.024 0.000 0.414 20 S N 5.331 121.028 115.700 -0.006 0.000 2.786 20 S HA 0.259 4.719 4.470 -0.017 0.000 0.307 20 S C -1.820 172.776 174.600 -0.007 0.000 1.121 20 S CA -1.338 56.853 58.200 -0.016 0.000 0.975 20 S CB 2.694 65.872 63.200 -0.036 0.000 1.220 20 S HN 0.682 8.992 8.310 0.000 0.000 0.550 21 I N -0.082 120.482 120.570 -0.010 0.000 2.525 21 I HA 0.208 4.442 4.170 -0.001 -0.065 0.301 21 I C -0.755 175.360 176.117 -0.005 0.000 0.992 21 I CA -1.794 59.503 61.300 -0.005 0.000 1.162 21 I CB 2.408 40.404 38.000 -0.007 0.000 1.332 21 I HN 0.039 8.239 8.210 -0.017 0.000 0.458 22 E N 6.399 126.599 120.200 0.000 0.000 2.415 22 E HA -0.360 3.993 4.350 0.005 0.000 0.263 22 E C 0.198 176.796 176.600 -0.003 0.000 0.995 22 E CA 1.660 58.061 56.400 0.002 0.000 0.915 22 E CB 0.185 29.887 29.700 0.005 0.000 0.951 22 E HN 0.371 8.622 8.360 0.002 0.110 0.449 23 G N 5.683 114.480 108.800 -0.005 0.000 2.320 23 G HA2 -0.451 3.565 3.960 -0.010 0.000 0.242 23 G HA3 -0.451 3.504 3.960 -0.009 0.000 0.242 23 G C -0.696 174.194 174.900 -0.016 0.000 1.033 23 G CA 0.059 45.154 45.100 -0.010 0.000 0.620 23 G HN 0.002 8.148 8.290 -0.002 0.143 0.517 24 A N 0.605 123.415 122.820 -0.017 0.000 2.256 24 A HA 0.140 4.446 4.320 -0.022 0.000 0.276 24 A C -1.464 176.101 177.584 -0.032 0.000 1.259 24 A CA 0.028 52.051 52.037 -0.023 0.000 0.813 24 A CB 0.558 19.545 19.000 -0.023 0.000 1.200 24 A HN -0.508 7.523 8.150 -0.013 0.112 0.506 25 T N 0.516 115.046 114.554 -0.040 0.000 2.821 25 T HA 0.396 4.883 4.350 -0.055 -0.169 0.307 25 T C -0.794 173.863 174.700 -0.071 0.000 1.034 25 T CA -0.025 62.042 62.100 -0.054 0.000 0.953 25 T CB 0.532 69.368 68.868 -0.053 0.000 0.968 25 T HN -0.033 8.185 8.240 -0.037 0.000 0.462 26 A N 7.450 130.216 122.820 -0.090 0.000 2.445 26 A HA 0.063 4.322 4.320 -0.102 0.000 0.242 26 A C -1.310 176.179 177.584 -0.158 0.000 1.075 26 A CA -0.456 51.505 52.037 -0.126 0.000 0.777 26 A CB 1.046 19.944 19.000 -0.170 0.000 1.013 26 A HN 0.016 8.117 8.150 -0.082 0.000 0.493 27 T N 4.202 118.662 114.554 -0.156 0.000 3.066 27 T HA 0.536 4.966 4.350 -0.221 -0.213 0.318 27 T C -0.857 173.744 174.700 -0.166 0.000 0.979 27 T CA -0.552 61.446 62.100 -0.170 0.000 1.025 27 T CB 1.393 70.194 68.868 -0.111 0.000 1.002 27 T HN -0.033 8.238 8.240 -0.131 -0.110 0.453 28 L N 6.030 127.100 121.223 -0.254 0.000 2.387 28 L HA 0.316 4.622 4.340 -0.057 0.000 0.266 28 L C -1.580 175.287 176.870 -0.005 0.000 1.059 28 L CA -0.756 54.003 54.840 -0.135 0.000 0.801 28 L CB 2.608 44.571 42.059 -0.160 0.000 1.223 28 L HN 0.497 8.388 8.230 -0.390 0.106 0.456 29 R N -0.487 120.123 120.500 0.182 0.000 2.604 29 R HA 0.941 5.670 4.340 0.276 -0.223 0.270 29 R C -1.457 174.994 176.300 0.252 0.000 1.052 29 R CA -0.919 55.314 56.100 0.222 0.000 0.902 29 R CB 2.814 33.175 30.300 0.102 0.000 1.233 29 R HN 0.074 8.454 8.270 0.185 0.000 0.455 30 C N 0.675 120.128 119.300 0.255 0.000 3.340 30 C HA 0.747 5.288 4.460 0.135 0.000 0.333 30 C C -2.326 172.749 174.990 0.142 0.000 1.464 30 C CA -2.917 56.208 59.018 0.178 0.000 1.337 30 C CB 4.395 32.229 27.740 0.156 0.000 1.740 30 C HN 0.602 9.001 8.230 0.283 0.000 0.450 31 E N -0.857 119.419 120.200 0.128 0.000 2.317 31 E HA 0.610 5.153 4.350 0.037 -0.171 0.270 31 E C -1.341 175.256 176.600 -0.005 0.000 0.885 31 E CA -1.708 54.726 56.400 0.056 0.000 0.760 31 E CB 3.800 33.525 29.700 0.041 0.000 1.227 31 E HN -0.024 8.437 8.360 0.169 0.000 0.434 32 L N 2.476 123.625 121.223 -0.124 0.000 2.370 32 L HA 0.297 4.419 4.340 -0.363 0.000 0.266 32 L C -0.543 176.158 176.870 -0.282 0.000 1.002 32 L CA -1.660 53.002 54.840 -0.297 0.000 0.818 32 L CB 2.644 44.466 42.059 -0.394 0.000 1.325 32 L HN -0.083 8.093 8.230 -0.091 0.000 0.418 33 S N 1.041 116.472 115.700 -0.448 0.000 2.441 33 S HA -0.268 3.957 4.470 -0.409 0.000 0.242 33 S C -0.802 173.623 174.600 -0.292 0.000 1.018 33 S CA 2.261 60.141 58.200 -0.533 0.000 0.988 33 S CB 0.118 62.596 63.200 -1.204 0.000 0.778 33 S HN 0.133 8.119 8.310 -0.540 0.000 0.498 34 K N -4.677 115.575 120.400 -0.248 0.000 2.610 34 K HA 0.007 4.254 4.320 -0.122 0.000 0.267 34 K C -1.687 174.828 176.600 -0.141 0.000 0.943 34 K CA -0.916 55.277 56.287 -0.156 0.000 0.862 34 K CB 1.456 33.877 32.500 -0.130 0.000 1.376 34 K HN -0.791 7.220 8.250 -0.294 0.063 0.412 35 A N 2.565 125.328 122.820 -0.095 0.000 2.567 35 A HA -0.166 4.174 4.320 -0.072 -0.063 0.263 35 A C -0.851 176.682 177.584 -0.084 0.000 1.030 35 A CA 1.448 53.440 52.037 -0.075 0.000 0.833 35 A CB -0.533 18.440 19.000 -0.045 0.000 0.924 35 A HN 0.338 8.441 8.150 -0.078 0.000 0.518 36 A N 4.396 127.157 122.820 -0.098 0.000 2.594 36 A HA 0.320 4.597 4.320 -0.072 0.000 0.295 36 A C -3.265 174.273 177.584 -0.077 0.000 1.071 36 A CA -1.907 50.071 52.037 -0.098 0.000 0.685 36 A CB 1.736 20.648 19.000 -0.147 0.000 1.285 36 A HN -0.139 7.950 8.150 -0.102 0.000 0.405 37 P HA 0.101 4.523 4.420 0.003 0.000 0.271 37 P C -1.354 175.929 177.300 -0.029 0.000 1.216 37 P CA -0.320 62.768 63.100 -0.020 0.000 0.771 37 P CB 0.675 32.369 31.700 -0.009 0.000 0.864 38 V N -4.223 115.694 119.914 0.005 0.000 3.156 38 V HA 0.712 4.944 4.120 -0.018 -0.123 0.311 38 V C -1.373 174.742 176.094 0.036 0.000 1.208 38 V CA -3.311 58.985 62.300 -0.007 0.000 1.063 38 V CB 4.472 36.264 31.823 -0.052 0.000 1.098 38 V HN -0.258 7.957 8.190 0.042 0.000 0.452 39 E N 1.071 121.269 120.200 -0.005 0.000 2.361 39 E HA 0.363 4.809 4.350 0.159 0.000 0.270 39 E C -0.804 175.817 176.600 0.035 0.000 0.911 39 E CA -0.885 55.553 56.400 0.063 0.000 0.818 39 E CB 3.227 32.953 29.700 0.043 0.000 1.332 39 E HN 0.390 8.611 8.360 -0.055 0.106 0.402 40 W N 5.615 126.925 121.300 0.016 0.000 2.150 40 W HA 0.327 5.219 4.660 0.045 -0.205 0.341 40 W C 0.082 176.597 176.519 -0.006 0.000 1.276 40 W CA 0.196 57.558 57.345 0.028 0.000 1.238 40 W CB 0.981 30.472 29.460 0.052 0.000 1.128 40 W HN 0.463 8.989 8.180 0.577 0.000 0.581 41 R N -0.560 120.075 120.500 0.224 0.000 2.515 41 R HA 0.411 4.854 4.340 0.053 -0.070 0.291 41 R C -1.830 174.458 176.300 -0.020 0.000 1.046 41 R CA -1.050 55.094 56.100 0.072 0.000 0.914 41 R CB 4.103 34.408 30.300 0.009 0.000 1.191 41 R HN 0.992 9.335 8.270 0.272 0.090 0.435 42 K N 6.473 126.782 120.400 -0.152 0.000 2.290 42 K HA 0.036 3.750 4.320 -1.009 0.000 0.250 42 K C -0.016 176.379 176.600 -0.342 0.000 1.092 42 K CA -0.180 55.772 56.287 -0.559 0.000 1.006 42 K CB -0.262 31.917 32.500 -0.534 0.000 1.549 42 K HN 0.521 8.731 8.250 -0.066 0.000 0.436 43 G N 7.406 116.039 108.800 -0.278 0.000 2.402 43 G HA2 -0.254 3.637 3.960 -0.116 0.000 0.206 43 G HA3 -0.254 3.615 3.960 -0.152 0.000 0.206 43 G C -0.162 174.682 174.900 -0.093 0.000 0.637 43 G CA 0.670 45.679 45.100 -0.152 0.000 0.974 43 G HN -0.003 8.110 8.290 -0.296 0.000 0.308 44 R N -1.994 118.467 120.500 -0.064 0.000 3.569 44 R HA -0.443 3.877 4.340 -0.033 0.000 0.260 44 R C -1.505 174.774 176.300 -0.035 0.000 1.078 44 R CA 1.375 57.451 56.100 -0.040 0.000 0.716 44 R CB -1.709 28.573 30.300 -0.030 0.000 1.088 44 R HN 0.282 8.514 8.270 -0.062 0.000 0.473 45 E N -2.763 117.411 120.200 -0.045 0.000 2.392 45 E HA 0.067 4.409 4.350 -0.013 0.000 0.269 45 E C -2.087 174.503 176.600 -0.017 0.000 0.924 45 E CA -2.476 53.908 56.400 -0.026 0.000 0.784 45 E CB 3.610 33.292 29.700 -0.030 0.000 1.292 45 E HN -0.504 7.788 8.360 -0.063 0.031 0.447 46 S N 1.598 117.295 115.700 -0.005 0.000 2.474 46 S HA 0.102 4.571 4.470 -0.001 0.000 0.321 46 S C -0.687 173.878 174.600 -0.058 0.000 1.080 46 S CA -0.974 57.219 58.200 -0.010 0.000 1.106 46 S CB 0.743 63.943 63.200 -0.000 0.000 0.984 46 S HN 0.083 8.396 8.310 0.005 0.000 0.464 47 L N 8.168 129.334 121.223 -0.095 0.000 2.265 47 L HA 0.258 4.169 4.340 -0.715 0.000 0.289 47 L C -1.756 174.968 176.870 -0.244 0.000 1.033 47 L CA -0.713 53.899 54.840 -0.380 0.000 0.814 47 L CB 0.323 42.224 42.059 -0.262 0.000 1.203 47 L HN 0.819 8.952 8.230 -0.006 0.094 0.423 48 R N 0.472 120.798 120.500 -0.290 0.000 2.795 48 R HA 0.343 4.677 4.340 -0.010 0.000 0.275 48 R C -1.984 174.327 176.300 0.019 0.000 0.981 48 R CA -2.175 53.890 56.100 -0.058 0.000 0.917 48 R CB 2.942 33.245 30.300 0.004 0.000 1.202 48 R HN -0.538 7.463 8.270 -0.449 0.000 0.469 49 D N 1.250 121.683 120.400 0.055 0.000 2.434 49 D HA -0.258 4.698 4.640 0.103 -0.255 0.252 49 D C -0.059 176.292 176.300 0.086 0.000 1.185 49 D CA 0.771 54.818 54.000 0.078 0.000 0.886 49 D CB 0.075 40.907 40.800 0.054 0.000 1.148 49 D HN 0.053 8.453 8.370 0.049 0.000 0.483 50 G N 5.848 114.710 108.800 0.103 0.000 3.453 50 G HA2 -0.043 3.950 3.960 0.056 0.000 0.165 50 G HA3 -0.043 3.972 3.960 0.093 0.000 0.165 50 G C -1.197 173.730 174.900 0.045 0.000 1.220 50 G CA 0.696 45.841 45.100 0.075 0.000 1.305 50 G HN -0.350 8.015 8.290 0.124 0.000 0.695 51 D N 1.070 121.486 120.400 0.028 0.000 2.088 51 D HA -0.173 4.466 4.640 -0.001 0.000 0.196 51 D C 0.939 177.225 176.300 -0.023 0.000 0.983 51 D CA 2.032 56.029 54.000 -0.006 0.000 0.846 51 D CB 0.356 41.142 40.800 -0.024 0.000 0.992 51 D HN 0.274 8.668 8.370 0.040 0.000 0.448 52 R N -1.478 118.984 120.500 -0.065 0.000 2.191 52 R HA -0.018 4.291 4.340 -0.052 0.000 0.196 52 R C -0.733 175.537 176.300 -0.049 0.000 0.991 52 R CA 0.215 56.266 56.100 -0.082 0.000 1.075 52 R CB 0.060 30.278 30.300 -0.137 0.000 1.040 52 R HN -0.067 8.143 8.270 -0.100 0.000 0.526 53 H N 0.874 119.932 119.070 -0.020 0.000 3.216 53 H HA -0.125 4.402 4.556 -0.049 0.000 0.283 53 H C -0.799 174.500 175.328 -0.047 0.000 0.921 53 H CA 0.796 56.825 56.048 -0.032 0.000 1.419 53 H CB -0.472 29.289 29.762 -0.002 0.000 1.460 53 H HN -0.289 7.907 8.280 -0.140 0.000 0.553 54 S N 3.884 119.611 115.700 0.045 0.000 2.530 54 S HA 0.348 4.823 4.470 0.008 0.000 0.322 54 S C -1.548 172.999 174.600 -0.089 0.000 1.085 54 S CA -1.120 57.067 58.200 -0.022 0.000 1.096 54 S CB 1.055 64.226 63.200 -0.048 0.000 0.988 54 S HN 0.080 8.407 8.310 0.028 0.000 0.466 55 L N 6.785 127.987 121.223 -0.035 0.000 2.892 55 L HA 0.427 4.850 4.340 -0.119 -0.154 0.251 55 L C -0.321 176.577 176.870 0.047 0.000 1.339 55 L CA -1.692 53.142 54.840 -0.010 0.000 0.900 55 L CB -1.667 40.447 42.059 0.090 0.000 1.246 55 L HN 0.611 8.844 8.230 0.004 0.000 0.524 56 R N 0.695 121.202 120.500 0.012 0.000 2.590 56 R HA 0.004 4.363 4.340 0.033 0.000 0.274 56 R C -1.200 175.137 176.300 0.062 0.000 1.061 56 R CA -0.257 55.860 56.100 0.029 0.000 1.081 56 R CB 0.600 30.903 30.300 0.006 0.000 0.984 56 R HN -0.564 7.687 8.270 -0.030 0.000 0.448 57 Q N 1.919 121.754 119.800 0.058 0.000 2.365 57 Q HA 0.586 5.164 4.340 0.089 -0.185 0.269 57 Q C -0.666 175.357 176.000 0.039 0.000 1.061 57 Q CA -1.008 54.834 55.803 0.065 0.000 0.816 57 Q CB 3.631 32.406 28.738 0.063 0.000 1.325 57 Q HN 0.109 8.405 8.270 0.044 0.000 0.446 58 D N 3.960 124.382 120.400 0.037 0.000 2.613 58 D HA 0.188 4.838 4.640 0.017 0.000 0.312 58 D C -0.481 175.827 176.300 0.014 0.000 1.202 58 D CA -0.401 53.612 54.000 0.022 0.000 0.825 58 D CB 0.479 41.293 40.800 0.022 0.000 1.113 58 D HN 0.638 8.922 8.370 0.049 0.115 0.502 59 G N 1.662 110.466 108.800 0.006 0.000 2.675 59 G HA2 -0.269 3.684 3.960 -0.012 0.000 0.196 59 G HA3 -0.269 3.688 3.960 -0.006 0.000 0.196 59 G C -0.270 174.623 174.900 -0.013 0.000 0.679 59 G CA -0.018 45.078 45.100 -0.006 0.000 0.886 59 G HN -0.429 7.866 8.290 0.008 0.000 0.320 60 A N -0.259 122.543 122.820 -0.030 0.000 2.799 60 A HA -0.301 3.971 4.320 -0.080 0.000 0.287 60 A C -1.976 175.595 177.584 -0.021 0.000 1.484 60 A CA 0.747 52.753 52.037 -0.052 0.000 0.813 60 A CB -0.202 18.758 19.000 -0.066 0.000 1.009 60 A HN 0.174 8.304 8.150 -0.033 0.000 0.545 61 V N -3.228 116.694 119.914 0.014 0.000 2.559 61 V HA 0.450 4.796 4.120 0.062 -0.190 0.289 61 V C -1.093 175.064 176.094 0.105 0.000 1.036 61 V CA -1.686 60.647 62.300 0.056 0.000 0.887 61 V CB 2.008 33.859 31.823 0.047 0.000 1.022 61 V HN -0.438 7.736 8.190 0.013 0.024 0.442 62 C N 7.663 127.071 119.300 0.181 0.000 2.366 62 C HA 0.435 5.156 4.460 0.241 -0.116 0.345 62 C C -1.180 174.064 174.990 0.423 0.000 1.209 62 C CA -1.306 57.904 59.018 0.320 0.000 2.050 62 C CB 3.077 31.062 27.740 0.409 0.000 2.359 62 C HN 0.298 8.630 8.230 0.171 0.000 0.527 63 E N 0.928 121.301 120.200 0.289 0.000 2.281 63 E HA 0.331 4.911 4.350 0.085 -0.178 0.266 63 E C -1.830 174.564 176.600 -0.344 0.000 0.893 63 E CA -1.175 55.241 56.400 0.027 0.000 0.798 63 E CB 4.192 33.890 29.700 -0.002 0.000 1.245 63 E HN 0.091 8.598 8.360 0.246 0.000 0.410 64 L N 6.247 126.889 121.223 -0.968 0.000 2.264 64 L HA 0.698 4.785 4.340 -0.837 -0.250 0.289 64 L C -1.677 174.852 176.870 -0.568 0.000 1.044 64 L CA -1.174 52.993 54.840 -1.121 0.000 0.807 64 L CB 1.956 42.760 42.059 -2.091 0.000 1.192 64 L HN 0.392 7.952 8.230 -1.116 0.000 0.425 65 Q N 8.462 128.065 119.800 -0.328 0.000 2.368 65 Q HA 0.679 5.110 4.340 -0.216 -0.220 0.263 65 Q C -1.333 174.594 176.000 -0.121 0.000 1.009 65 Q CA -1.597 54.088 55.803 -0.196 0.000 0.818 65 Q CB 2.610 31.269 28.738 -0.132 0.000 1.239 65 Q HN 0.870 8.848 8.270 -0.292 0.116 0.464 66 I N 8.414 128.915 120.570 -0.115 0.000 2.359 66 I HA 0.179 4.320 4.170 -0.049 0.000 0.284 66 I C -1.513 174.561 176.117 -0.071 0.000 1.018 66 I CA -1.225 60.037 61.300 -0.062 0.000 1.173 66 I CB 1.800 39.795 38.000 -0.008 0.000 1.326 66 I HN 0.450 8.567 8.210 -0.155 0.000 0.462 67 C N 5.562 124.817 119.300 -0.075 0.000 2.520 67 C HA -0.006 4.421 4.460 -0.056 0.000 0.376 67 C C 1.033 175.990 174.990 -0.056 0.000 1.268 67 C CA -1.394 57.586 59.018 -0.062 0.000 2.414 67 C CB 0.728 28.433 27.740 -0.059 0.000 2.521 67 C HN 0.774 8.951 8.230 -0.087 0.000 0.618 68 G N 1.526 110.301 108.800 -0.041 0.000 2.324 68 G HA2 -0.470 3.593 3.960 -0.025 0.000 0.292 68 G HA3 -0.470 3.469 3.960 -0.035 0.000 0.292 68 G C -0.406 174.482 174.900 -0.020 0.000 1.079 68 G CA 0.115 45.197 45.100 -0.031 0.000 1.026 68 G HN 0.319 8.585 8.290 -0.039 0.000 0.506 69 L N -1.663 119.550 121.223 -0.017 0.000 2.472 69 L HA -0.166 4.272 4.340 0.010 -0.093 0.273 69 L C -1.090 175.785 176.870 0.009 0.000 1.254 69 L CA 0.963 55.803 54.840 -0.001 0.000 0.823 69 L CB 0.702 42.756 42.059 -0.008 0.000 1.096 69 L HN -0.187 7.926 8.230 -0.023 0.103 0.521 70 A N -4.628 118.207 122.820 0.026 0.000 2.512 70 A HA 0.103 4.432 4.320 0.016 0.000 0.294 70 A C -0.064 177.541 177.584 0.035 0.000 1.054 70 A CA -0.579 51.472 52.037 0.025 0.000 0.756 70 A CB 2.609 21.622 19.000 0.022 0.000 1.293 70 A HN -0.277 7.909 8.150 0.039 -0.013 0.395 71 V N 5.020 124.950 119.914 0.027 0.000 2.511 71 V HA -0.575 3.565 4.120 0.033 0.000 0.257 71 V C 0.753 176.869 176.094 0.037 0.000 1.088 71 V CA 4.359 66.677 62.300 0.030 0.000 1.098 71 V CB 0.097 31.933 31.823 0.021 0.000 0.674 71 V HN 0.231 8.614 8.190 0.019 -0.181 0.470 72 A N -3.359 119.481 122.820 0.034 0.000 1.930 72 A HA -0.240 4.097 4.320 0.028 0.000 0.215 72 A C 0.513 178.125 177.584 0.047 0.000 1.176 72 A CA 1.617 53.674 52.037 0.033 0.000 0.632 72 A CB -0.322 18.692 19.000 0.023 0.000 0.819 72 A HN 0.010 8.131 8.150 0.029 0.046 0.445 73 D N -1.162 119.278 120.400 0.067 0.000 2.190 73 D HA -0.301 4.387 4.640 0.081 0.000 0.200 73 D C 0.775 177.169 176.300 0.157 0.000 0.992 73 D CA 1.685 55.752 54.000 0.112 0.000 0.854 73 D CB -0.028 40.863 40.800 0.151 0.000 0.936 73 D HN -0.095 8.198 8.370 0.059 0.112 0.462 74 A N -1.631 121.273 122.820 0.140 0.000 2.561 74 A HA -0.386 4.139 4.320 0.247 -0.057 0.234 74 A C -0.643 177.013 177.584 0.119 0.000 1.055 74 A CA 1.516 53.649 52.037 0.160 0.000 0.756 74 A CB -0.064 18.995 19.000 0.099 0.000 0.986 74 A HN -0.872 7.315 8.150 0.103 0.025 0.505 75 G N 2.495 111.382 108.800 0.146 0.000 2.302 75 G HA2 0.014 4.007 3.960 0.056 0.000 0.108 75 G HA3 0.014 3.980 3.960 0.010 0.000 0.108 75 G C -2.456 172.502 174.900 0.097 0.000 0.930 75 G CA 0.726 45.867 45.100 0.070 0.000 1.168 75 G HN -0.213 8.211 8.290 0.224 0.000 0.398 76 E N 2.239 122.469 120.200 0.051 0.000 2.531 76 E HA 0.234 4.842 4.350 0.214 -0.130 0.323 76 E C -2.461 174.156 176.600 0.029 0.000 0.908 76 E CA -0.169 56.293 56.400 0.103 0.000 0.792 76 E CB 1.673 31.403 29.700 0.050 0.000 1.360 76 E HN -0.044 8.264 8.360 -0.088 0.000 0.394 77 Y N 5.853 126.196 120.300 0.073 0.000 2.323 77 Y HA 0.830 5.670 4.550 0.100 -0.229 0.331 77 Y C -0.128 175.804 175.900 0.054 0.000 1.092 77 Y CA -1.477 56.688 58.100 0.108 0.000 1.150 77 Y CB 2.023 40.602 38.460 0.198 0.000 1.200 77 Y HN -0.046 8.546 8.280 0.520 0.000 0.472 78 S N 1.010 116.789 115.700 0.133 0.000 2.568 78 S HA 0.868 5.474 4.470 -0.109 -0.201 0.293 78 S C -1.379 173.122 174.600 -0.165 0.000 1.089 78 S CA -1.466 56.701 58.200 -0.055 0.000 0.945 78 S CB 2.942 66.093 63.200 -0.082 0.000 1.077 78 S HN 1.011 9.293 8.310 0.142 0.113 0.485 79 C N 4.230 123.270 119.300 -0.432 0.000 2.321 79 C HA 0.168 4.408 4.460 -0.572 -0.123 0.323 79 C C -2.141 172.677 174.990 -0.288 0.000 1.191 79 C CA -1.526 57.131 59.018 -0.602 0.000 1.455 79 C CB 0.704 27.818 27.740 -1.042 0.000 2.083 79 C HN 0.887 8.825 8.230 -0.487 0.000 0.442 80 V N 8.193 128.040 119.914 -0.112 0.000 2.383 80 V HA 0.171 4.345 4.120 0.090 0.000 0.275 80 V C 0.099 176.248 176.094 0.092 0.000 1.036 80 V CA 0.166 62.487 62.300 0.035 0.000 0.889 80 V CB 0.242 32.065 31.823 0.000 0.000 0.985 80 V HN 0.318 8.324 8.190 -0.143 0.098 0.459 81 C N 5.342 124.741 119.300 0.166 0.000 2.820 81 C HA 0.486 5.060 4.460 -0.029 -0.132 0.323 81 C C 0.370 175.346 174.990 -0.023 0.000 1.279 81 C CA -1.702 57.308 59.018 -0.013 0.000 1.790 81 C CB 2.662 30.233 27.740 -0.283 0.000 2.328 81 C HN -0.022 8.395 8.230 0.312 0.000 0.579 82 G N 0.883 109.694 108.800 0.019 0.000 3.768 82 G HA2 -0.057 3.905 3.960 0.003 0.000 0.109 82 G HA3 -0.057 3.895 3.960 -0.014 0.000 0.109 82 G C -0.581 174.334 174.900 0.024 0.000 1.126 82 G CA 0.901 46.005 45.100 0.006 0.000 1.143 82 G HN -0.699 7.636 8.290 0.075 0.000 0.407 83 E N 0.232 120.450 120.200 0.030 0.000 2.251 83 E HA 0.019 4.385 4.350 0.027 0.000 0.194 83 E C -0.048 176.590 176.600 0.063 0.000 0.964 83 E CA 0.678 57.100 56.400 0.036 0.000 0.868 83 E CB 1.003 30.720 29.700 0.028 0.000 0.828 83 E HN 0.312 8.684 8.360 0.019 0.000 0.481 84 E N -0.817 119.451 120.200 0.113 0.000 2.232 84 E HA 0.331 4.744 4.350 0.104 0.000 0.264 84 E C -2.132 174.626 176.600 0.264 0.000 0.973 84 E CA -1.359 55.146 56.400 0.176 0.000 0.849 84 E CB 2.250 32.095 29.700 0.242 0.000 1.198 84 E HN -0.013 8.409 8.360 0.104 0.000 0.407 85 R N -0.441 120.108 120.500 0.082 0.000 2.594 85 R HA 0.469 4.780 4.340 -0.305 -0.154 0.265 85 R C -1.337 174.688 176.300 -0.459 0.000 1.070 85 R CA -0.171 55.801 56.100 -0.213 0.000 0.909 85 R CB 3.355 33.586 30.300 -0.115 0.000 1.243 85 R HN 0.139 8.433 8.270 0.040 0.000 0.455 86 T N 2.613 116.655 114.554 -0.853 0.000 2.885 86 T HA 0.396 4.522 4.350 -0.374 0.000 0.285 86 T C -1.674 172.790 174.700 -0.393 0.000 1.019 86 T CA -2.437 59.309 62.100 -0.590 0.000 1.010 86 T CB 2.119 70.561 68.868 -0.710 0.000 1.022 86 T HN -0.051 7.439 8.240 -1.249 0.000 0.466 87 S N 6.735 122.301 115.700 -0.223 0.000 2.542 87 S HA 0.858 5.468 4.470 -0.100 -0.199 0.293 87 S C -1.505 173.046 174.600 -0.081 0.000 1.089 87 S CA -1.288 56.845 58.200 -0.112 0.000 0.961 87 S CB 3.112 66.277 63.200 -0.058 0.000 1.062 87 S HN 0.228 8.419 8.310 -0.198 0.000 0.483 88 A N 2.604 125.424 122.820 -0.000 0.000 2.414 88 A HA 0.385 4.623 4.320 -0.136 0.000 0.286 88 A C -1.519 176.150 177.584 0.142 0.000 1.073 88 A CA -0.759 51.264 52.037 -0.024 0.000 0.727 88 A CB 3.054 22.007 19.000 -0.079 0.000 1.215 88 A HN 0.966 9.159 8.150 0.072 0.000 0.430 89 T N 7.230 121.933 114.554 0.249 0.000 2.867 89 T HA -0.203 4.415 4.350 0.217 -0.137 0.297 89 T C -1.111 173.723 174.700 0.223 0.000 0.989 89 T CA 2.195 64.447 62.100 0.253 0.000 1.159 89 T CB 0.468 69.482 68.868 0.243 0.000 0.928 89 T HN 0.427 8.891 8.240 0.373 0.000 0.538 90 L N 8.696 130.054 121.223 0.225 0.000 2.282 90 L HA 0.586 5.178 4.340 0.108 -0.188 0.288 90 L C -1.020 175.927 176.870 0.128 0.000 1.033 90 L CA -1.496 53.438 54.840 0.157 0.000 0.807 90 L CB 2.426 44.572 42.059 0.146 0.000 1.209 90 L HN 0.157 8.553 8.230 0.276 0.000 0.423 91 T N 9.653 124.256 114.554 0.082 0.000 2.758 91 T HA 0.233 4.624 4.350 0.067 0.000 0.285 91 T C -1.854 172.872 174.700 0.042 0.000 0.981 91 T CA -0.697 61.439 62.100 0.060 0.000 0.965 91 T CB 1.166 70.060 68.868 0.045 0.000 0.927 91 T HN 0.607 8.889 8.240 0.071 0.000 0.448 92 V N 6.248 126.188 119.914 0.043 0.000 2.472 92 V HA 0.118 4.404 4.120 0.021 -0.153 0.290 92 V C -0.250 175.857 176.094 0.021 0.000 1.037 92 V CA -1.875 60.443 62.300 0.030 0.000 0.908 92 V CB 1.642 33.489 31.823 0.039 0.000 0.985 92 V HN 0.434 8.655 8.190 0.051 0.000 0.454 93 K N 6.074 126.481 120.400 0.013 0.000 2.139 93 K HA 0.289 4.616 4.320 0.011 0.000 0.243 93 K C -1.227 175.378 176.600 0.007 0.000 0.983 93 K CA -2.689 53.603 56.287 0.009 0.000 0.890 93 K CB 2.675 35.179 32.500 0.006 0.000 1.090 93 K HN 0.390 8.545 8.250 0.010 0.101 0.445 94 A N 0.597 123.420 122.820 0.006 0.000 2.279 94 A HA 0.101 4.424 4.320 0.005 0.000 0.306 94 A C -0.696 176.889 177.584 0.002 0.000 1.300 94 A CA -1.004 51.035 52.037 0.005 0.000 0.925 94 A CB -0.172 18.831 19.000 0.005 0.000 1.152 94 A HN 0.138 8.292 8.150 0.006 0.000 0.544 95 L N 2.055 123.278 121.223 0.001 0.000 2.485 95 L HA 0.192 4.531 4.340 -0.001 0.000 0.275 95 L C -1.020 175.849 176.870 -0.001 0.000 1.207 95 L CA -2.305 52.534 54.840 -0.001 0.000 0.855 95 L CB -0.662 41.396 42.059 -0.003 0.000 1.114 95 L HN -0.101 8.130 8.230 0.001 0.000 0.485 96 P HA 0.071 4.491 4.420 -0.001 0.000 0.266 96 P C -0.693 176.606 177.300 -0.002 0.000 1.419 96 P CA 0.130 63.229 63.100 -0.001 0.000 1.112 96 P CB -0.475 31.224 31.700 -0.002 0.000 1.438 97 S N 4.654 120.353 115.700 -0.001 0.000 2.699 97 S HA 0.087 4.556 4.470 -0.002 0.000 0.251 97 S C 0.024 174.623 174.600 -0.001 0.000 1.179 97 S CA -0.545 57.654 58.200 -0.002 0.000 1.200 97 S CB -0.133 63.066 63.200 -0.001 0.000 0.848 97 S HN 0.057 8.367 8.310 -0.001 0.000 0.472 98 G N 1.273 110.072 108.800 -0.001 0.000 2.356 98 G HA2 0.286 4.245 3.960 -0.001 0.000 0.322 98 G HA3 0.286 4.245 3.960 -0.001 0.000 0.322 98 G C -2.450 172.449 174.900 -0.001 0.000 1.125 98 G CA -1.707 43.392 45.100 -0.001 0.000 0.885 98 G HN -0.797 7.388 8.290 -0.001 0.104 0.467 99 P HA 0.029 4.448 4.420 -0.002 0.000 0.271 99 P C -0.321 176.978 177.300 -0.001 0.000 1.233 99 P CA -0.324 62.775 63.100 -0.002 0.000 0.764 99 P CB 0.694 32.394 31.700 -0.001 0.000 0.825 100 S N 2.790 118.489 115.700 -0.002 0.000 2.560 100 S HA -0.039 4.430 4.470 -0.001 0.000 0.276 100 S C -0.074 174.525 174.600 -0.001 0.000 1.350 100 S CA 0.256 58.455 58.200 -0.002 0.000 1.024 100 S CB 0.816 64.015 63.200 -0.002 0.000 0.864 100 S HN 0.055 8.363 8.310 -0.002 0.000 0.536 101 S N 1.474 117.173 115.700 -0.001 0.000 2.525 101 S HA 0.165 4.634 4.470 -0.001 0.000 0.290 101 S C -0.422 174.177 174.600 -0.001 0.000 1.152 101 S CA -0.375 57.824 58.200 -0.001 0.000 1.072 101 S CB 0.999 64.199 63.200 -0.001 0.000 1.027 101 S HN -0.012 8.297 8.310 -0.001 0.000 0.500 102 G N 0.000 108.799 108.800 -0.001 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 102 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 102 G HN 0.000 8.289 8.290 -0.001 0.000 0.925