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 2edf_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPAA IIKPLEDQWV APGEDVELRC ELSRAGTPVH WLKDRKAIRK DATA SEQUENCE SQKYDVVCEG TMAMLVIRGA SLKDAGEYTC EVEASKSTAS LHVEEKASGP 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 3.669 119.368 115.700 -0.002 0.000 2.434 2 S HA 0.208 4.677 4.470 -0.002 0.000 0.318 2 S C -0.173 174.426 174.600 -0.002 0.000 1.062 2 S CA -0.412 57.787 58.200 -0.002 0.000 1.116 2 S CB 0.674 63.872 63.200 -0.002 0.000 0.977 2 S HN 0.082 8.391 8.310 -0.002 0.000 0.480 3 S N 4.347 120.046 115.700 -0.002 0.000 2.645 3 S HA 0.103 4.572 4.470 -0.002 0.000 0.266 3 S C 0.227 174.826 174.600 -0.002 0.000 1.258 3 S CA 0.036 58.235 58.200 -0.002 0.000 0.990 3 S CB 0.691 63.890 63.200 -0.002 0.000 0.967 3 S HN 0.265 8.573 8.310 -0.002 0.000 0.556 4 G N 2.708 111.507 108.800 -0.002 0.000 3.341 4 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.374 4 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.374 4 G C -0.543 174.356 174.900 -0.002 0.000 0.885 4 G CA -0.617 44.483 45.100 -0.002 0.000 0.740 4 G HN 0.075 8.364 8.290 -0.001 0.000 0.390 5 S N 2.063 117.762 115.700 -0.001 0.000 2.643 5 S HA -0.198 4.271 4.470 -0.001 0.000 0.310 5 S C 0.556 175.155 174.600 -0.002 0.000 1.253 5 S CA 0.671 58.870 58.200 -0.001 0.000 1.047 5 S CB 0.432 63.631 63.200 -0.001 0.000 0.767 5 S HN -0.016 8.294 8.310 -0.001 0.000 0.498 6 S N 3.270 118.969 115.700 -0.002 0.000 2.558 6 S HA -0.177 4.291 4.470 -0.003 0.000 0.291 6 S C 0.459 175.058 174.600 -0.003 0.000 1.306 6 S CA 1.824 60.022 58.200 -0.003 0.000 1.056 6 S CB 0.400 63.599 63.200 -0.003 0.000 0.836 6 S HN 0.079 8.388 8.310 -0.002 0.000 0.504 7 G N 4.771 113.569 108.800 -0.004 0.000 3.247 7 G HA2 0.043 4.001 3.960 -0.004 0.000 0.243 7 G HA3 0.043 4.001 3.960 -0.003 0.000 0.243 7 G C -2.625 172.272 174.900 -0.005 0.000 3.838 7 G CA -0.415 44.682 45.100 -0.004 0.000 0.438 7 G HN 0.083 8.371 8.290 -0.004 0.000 0.304 8 P HA 0.104 4.519 4.420 -0.009 0.000 0.282 8 P C -1.814 175.480 177.300 -0.010 0.000 1.286 8 P CA -0.687 62.407 63.100 -0.009 0.000 0.777 8 P CB 1.237 32.931 31.700 -0.010 0.000 1.184 9 A N -2.720 120.092 122.820 -0.013 0.000 2.606 9 A HA 0.079 4.493 4.320 -0.012 -0.101 0.290 9 A C -0.258 177.313 177.584 -0.022 0.000 1.174 9 A CA -0.550 51.478 52.037 -0.015 0.000 0.958 9 A CB 0.688 19.678 19.000 -0.016 0.000 1.194 9 A HN -0.125 8.338 8.150 -0.015 -0.322 0.526 10 A N -0.680 122.127 122.820 -0.021 0.000 2.455 10 A HA -0.070 4.251 4.320 -0.033 -0.021 0.244 10 A C -1.064 176.504 177.584 -0.027 0.000 1.099 10 A CA 0.068 52.089 52.037 -0.026 0.000 0.786 10 A CB 0.707 19.694 19.000 -0.022 0.000 1.051 10 A HN -0.404 7.612 8.150 -0.017 0.123 0.508 11 I N -0.377 120.173 120.570 -0.034 0.000 2.304 11 I HA 0.271 4.623 4.170 -0.029 -0.199 0.291 11 I C 0.741 176.846 176.117 -0.021 0.000 1.018 11 I CA -0.070 61.210 61.300 -0.033 0.000 1.260 11 I CB 0.214 38.184 38.000 -0.051 0.000 1.390 11 I HN 0.195 8.382 8.210 -0.038 0.000 0.475 12 I N 3.015 123.578 120.570 -0.012 0.000 2.731 12 I HA 0.218 4.384 4.170 -0.007 0.000 0.260 12 I C 0.343 176.459 176.117 -0.002 0.000 1.138 12 I CA -0.173 61.124 61.300 -0.006 0.000 1.461 12 I CB 0.221 38.219 38.000 -0.002 0.000 1.128 12 I HN -0.067 8.136 8.210 -0.011 0.000 0.438 13 K N 1.740 122.140 120.400 0.001 0.000 2.354 13 K HA 0.498 4.824 4.320 0.009 0.000 0.257 13 K C -2.191 174.413 176.600 0.007 0.000 1.062 13 K CA -3.098 53.194 56.287 0.008 0.000 0.971 13 K CB 0.242 32.751 32.500 0.014 0.000 1.305 13 K HN -0.605 7.645 8.250 -0.001 0.000 0.449 14 P HA -0.048 4.368 4.420 -0.007 0.000 0.272 14 P C -0.434 176.877 177.300 0.018 0.000 1.230 14 P CA -0.421 62.682 63.100 0.004 0.000 0.788 14 P CB 0.596 32.298 31.700 0.003 0.000 0.949 15 L N 0.483 121.720 121.223 0.024 0.000 2.425 15 L HA 0.039 4.404 4.340 0.042 0.000 0.225 15 L C 0.361 177.245 176.870 0.023 0.000 1.222 15 L CA 0.364 55.226 54.840 0.036 0.000 0.832 15 L CB 0.889 42.985 42.059 0.061 0.000 1.238 15 L HN 0.019 8.259 8.230 0.016 0.000 0.533 16 E N -3.929 116.277 120.200 0.010 0.000 2.449 16 E HA 0.172 4.529 4.350 0.012 0.000 0.278 16 E C -2.178 174.388 176.600 -0.057 0.000 0.992 16 E CA -1.518 54.884 56.400 0.004 0.000 0.807 16 E CB 4.383 34.105 29.700 0.037 0.000 1.350 16 E HN -0.182 8.179 8.360 0.002 0.000 0.462 17 D N -0.698 119.646 120.400 -0.094 0.000 2.401 17 D HA -0.106 4.540 4.640 -0.302 -0.188 0.254 17 D C -0.327 175.727 176.300 -0.409 0.000 1.192 17 D CA -0.032 53.778 54.000 -0.316 0.000 0.885 17 D CB 0.065 40.612 40.800 -0.422 0.000 1.147 17 D HN 0.088 8.445 8.370 -0.023 0.000 0.478 18 Q N 1.747 121.315 119.800 -0.385 0.000 2.245 18 Q HA 0.340 4.663 4.340 -0.029 0.000 0.256 18 Q C -0.885 174.958 176.000 -0.261 0.000 0.942 18 Q CA -1.476 54.206 55.803 -0.201 0.000 0.896 18 Q CB 2.598 31.261 28.738 -0.124 0.000 1.272 18 Q HN -0.072 7.973 8.270 -0.375 0.000 0.442 19 W N 3.246 124.603 121.300 0.096 0.000 2.393 19 W HA 0.109 4.863 4.660 0.158 0.000 0.315 19 W C -1.262 175.287 176.519 0.051 0.000 1.009 19 W CA -0.410 56.989 57.345 0.090 0.000 1.313 19 W CB 1.118 30.596 29.460 0.031 0.000 1.269 19 W HN 0.244 8.622 8.180 0.329 0.000 0.420 20 V N -0.488 119.552 119.914 0.211 0.000 3.119 20 V HA 0.690 4.889 4.120 0.133 0.000 0.311 20 V C -2.190 173.975 176.094 0.118 0.000 1.259 20 V CA -2.922 59.457 62.300 0.132 0.000 1.067 20 V CB 3.320 35.185 31.823 0.069 0.000 1.123 20 V HN -0.019 8.283 8.190 0.187 0.000 0.463 21 A N -1.868 120.998 122.820 0.077 0.000 2.299 21 A HA 0.803 5.367 4.320 0.078 -0.197 0.332 21 A C -1.722 175.890 177.584 0.048 0.000 1.131 21 A CA -3.524 48.552 52.037 0.064 0.000 0.844 21 A CB 0.691 19.721 19.000 0.048 0.000 1.251 21 A HN 0.229 8.417 8.150 0.063 0.000 0.486 22 P HA 0.062 4.735 4.420 0.033 -0.233 0.264 22 P C -0.589 176.723 177.300 0.019 0.000 1.537 22 P CA 0.223 63.343 63.100 0.032 0.000 1.189 22 P CB -1.713 30.007 31.700 0.032 0.000 1.687 23 G N 4.292 113.100 108.800 0.014 0.000 2.902 23 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.215 23 G HA3 -0.170 3.793 3.960 0.005 0.000 0.215 23 G C -0.425 174.475 174.900 -0.000 0.000 0.976 23 G CA 0.139 45.241 45.100 0.004 0.000 0.794 23 G HN -0.034 8.265 8.290 0.016 0.000 0.557 24 E N 1.299 121.502 120.200 0.006 0.000 2.280 24 E HA 0.284 4.633 4.350 -0.002 0.000 0.264 24 E C -1.804 174.790 176.600 -0.010 0.000 1.064 24 E CA -1.204 55.197 56.400 0.002 0.000 0.900 24 E CB 1.776 31.484 29.700 0.013 0.000 1.123 24 E HN -0.379 7.989 8.360 0.014 0.000 0.418 25 D N -0.946 119.444 120.400 -0.017 0.000 2.225 25 D HA 0.045 4.662 4.640 -0.038 0.000 0.248 25 D C -0.537 175.741 176.300 -0.037 0.000 1.096 25 D CA -0.579 53.402 54.000 -0.032 0.000 0.863 25 D CB 0.526 41.305 40.800 -0.034 0.000 1.156 25 D HN 0.210 8.573 8.370 -0.012 0.000 0.450 26 V N 2.591 122.470 119.914 -0.058 0.000 2.483 26 V HA 0.165 4.248 4.120 -0.062 0.000 0.295 26 V C -0.924 175.099 176.094 -0.119 0.000 1.035 26 V CA -1.446 60.803 62.300 -0.085 0.000 0.896 26 V CB 2.481 34.236 31.823 -0.114 0.000 0.986 26 V HN -0.208 7.946 8.190 -0.060 0.000 0.447 27 E N 6.144 126.278 120.200 -0.110 0.000 2.220 27 E HA 0.392 4.844 4.350 -0.150 -0.192 0.256 27 E C -0.975 175.557 176.600 -0.114 0.000 0.881 27 E CA -1.399 54.933 56.400 -0.114 0.000 0.766 27 E CB 1.711 31.373 29.700 -0.063 0.000 1.187 27 E HN 0.272 8.580 8.360 -0.086 0.000 0.419 28 L N 5.218 126.343 121.223 -0.164 0.000 2.297 28 L HA 0.350 4.657 4.340 -0.055 0.000 0.277 28 L C -0.462 176.449 176.870 0.067 0.000 1.040 28 L CA -0.947 53.846 54.840 -0.078 0.000 0.867 28 L CB 0.053 42.024 42.059 -0.145 0.000 1.244 28 L HN -0.195 7.887 8.230 -0.247 0.000 0.433 29 R N 2.680 123.220 120.500 0.067 0.000 2.549 29 R HA 0.265 4.868 4.340 0.135 -0.181 0.267 29 R C -0.640 175.728 176.300 0.114 0.000 1.045 29 R CA -0.634 55.526 56.100 0.100 0.000 1.115 29 R CB 2.066 32.400 30.300 0.055 0.000 1.121 29 R HN 0.251 8.540 8.270 0.032 0.000 0.543 30 C N -4.334 115.027 119.300 0.102 0.000 3.316 30 C HA 0.632 5.124 4.460 0.053 0.000 0.360 30 C C -2.120 172.894 174.990 0.041 0.000 1.560 30 C CA -3.066 55.991 59.018 0.065 0.000 1.229 30 C CB 3.869 31.640 27.740 0.051 0.000 1.823 30 C HN 0.001 8.294 8.230 0.104 0.000 0.440 31 E N -0.545 119.667 120.200 0.020 0.000 2.292 31 E HA 0.811 5.399 4.350 0.019 -0.227 0.272 31 E C -1.676 174.924 176.600 0.000 0.000 0.881 31 E CA -1.518 54.890 56.400 0.013 0.000 0.754 31 E CB 3.745 33.453 29.700 0.013 0.000 1.201 31 E HN -0.135 8.232 8.360 0.011 0.000 0.425 32 L N 3.769 124.992 121.223 0.000 0.000 2.381 32 L HA 0.697 5.216 4.340 -0.014 -0.187 0.268 32 L C -0.323 176.544 176.870 -0.004 0.000 0.997 32 L CA -1.696 53.139 54.840 -0.008 0.000 0.818 32 L CB 2.036 44.088 42.059 -0.011 0.000 1.310 32 L HN -0.245 7.989 8.230 0.007 0.000 0.416 33 S N 0.834 116.530 115.700 -0.007 0.000 2.537 33 S HA -0.315 4.153 4.470 -0.003 0.000 0.240 33 S C -0.417 174.181 174.600 -0.003 0.000 0.981 33 S CA 2.116 60.313 58.200 -0.005 0.000 0.948 33 S CB 0.506 63.702 63.200 -0.007 0.000 0.759 33 S HN 0.578 8.881 8.310 -0.011 0.000 0.531 34 R N -3.199 117.299 120.500 -0.004 0.000 2.663 34 R HA 0.073 4.413 4.340 -0.000 0.000 0.267 34 R C -2.402 173.898 176.300 -0.001 0.000 1.038 34 R CA -0.824 55.275 56.100 -0.002 0.000 0.886 34 R CB 2.505 32.803 30.300 -0.004 0.000 1.249 34 R HN -0.673 7.510 8.270 -0.006 0.084 0.463 35 A N 1.454 124.275 122.820 0.002 0.000 2.242 35 A HA 0.164 4.489 4.320 0.007 0.000 0.304 35 A C -0.403 177.183 177.584 0.004 0.000 1.100 35 A CA -0.842 51.198 52.037 0.005 0.000 0.860 35 A CB 1.203 20.208 19.000 0.008 0.000 1.168 35 A HN 0.012 8.164 8.150 0.002 0.000 0.503 36 G N -0.550 108.254 108.800 0.007 0.000 2.314 36 G HA2 -0.389 3.576 3.960 0.008 0.000 0.292 36 G HA3 -0.389 3.573 3.960 0.004 0.000 0.292 36 G C -0.660 174.240 174.900 0.000 0.000 1.059 36 G CA 0.531 45.634 45.100 0.005 0.000 0.982 36 G HN 0.479 8.776 8.290 0.011 0.000 0.505 37 T N 1.889 116.442 114.554 -0.001 0.000 2.861 37 T HA 0.420 4.763 4.350 -0.011 0.000 0.287 37 T C -2.097 172.595 174.700 -0.014 0.000 1.003 37 T CA -2.299 59.795 62.100 -0.011 0.000 0.977 37 T CB 1.969 70.827 68.868 -0.017 0.000 0.996 37 T HN -0.236 8.006 8.240 0.003 0.000 0.448 38 P HA 0.115 4.524 4.420 -0.019 0.000 0.271 38 P C -1.535 175.733 177.300 -0.053 0.000 1.218 38 P CA -0.430 62.652 63.100 -0.031 0.000 0.780 38 P CB 0.666 32.343 31.700 -0.037 0.000 0.901 39 V N -0.015 119.860 119.914 -0.065 0.000 3.102 39 V HA 0.249 4.284 4.120 -0.143 0.000 0.312 39 V C -1.159 174.863 176.094 -0.120 0.000 1.135 39 V CA -2.161 60.056 62.300 -0.138 0.000 1.022 39 V CB 3.925 35.616 31.823 -0.221 0.000 1.056 39 V HN -0.125 8.042 8.190 -0.039 0.000 0.436 40 H N 5.007 123.906 119.070 -0.285 0.000 2.970 40 H HA 0.287 4.803 4.556 -0.067 0.000 0.315 40 H C -1.538 173.640 175.328 -0.250 0.000 0.992 40 H CA -1.377 54.564 56.048 -0.178 0.000 1.363 40 H CB 2.579 32.272 29.762 -0.114 0.000 1.532 40 H HN -0.199 7.940 8.280 -0.236 0.000 0.514 41 W N 5.309 126.717 121.300 0.180 0.000 2.387 41 W HA 0.017 4.712 4.660 0.057 0.000 0.310 41 W C -1.493 175.003 176.519 -0.037 0.000 1.181 41 W CA -0.916 56.462 57.345 0.055 0.000 1.333 41 W CB 0.150 29.618 29.460 0.014 0.000 1.286 41 W HN 0.565 8.988 8.180 0.406 0.000 0.455 42 L N 4.566 125.830 121.223 0.068 0.000 2.280 42 L HA 0.689 5.166 4.340 -0.095 -0.194 0.287 42 L C -0.746 176.010 176.870 -0.190 0.000 1.023 42 L CA -1.129 53.654 54.840 -0.096 0.000 0.819 42 L CB 1.594 43.548 42.059 -0.174 0.000 1.212 42 L HN -0.081 8.190 8.230 0.068 0.000 0.420 43 K N 4.965 125.192 120.400 -0.288 0.000 2.367 43 K HA 0.197 4.291 4.320 -0.643 -0.160 0.263 43 K C -1.021 175.411 176.600 -0.280 0.000 1.000 43 K CA -1.710 54.291 56.287 -0.477 0.000 0.891 43 K CB 0.959 33.091 32.500 -0.613 0.000 1.117 43 K HN 0.145 8.262 8.250 -0.220 0.000 0.443 44 D N 6.113 126.369 120.400 -0.241 0.000 2.746 44 D HA -0.303 4.260 4.640 -0.129 0.000 0.236 44 D C -0.341 175.891 176.300 -0.113 0.000 1.129 44 D CA 1.337 55.249 54.000 -0.147 0.000 0.691 44 D CB -1.073 39.655 40.800 -0.120 0.000 1.077 44 D HN 0.019 8.222 8.370 -0.279 0.000 0.432 45 R N -7.574 112.854 120.500 -0.120 0.000 3.651 45 R HA -0.550 3.723 4.340 -0.111 0.000 0.292 45 R C -1.780 174.463 176.300 -0.095 0.000 1.161 45 R CA 1.203 57.242 56.100 -0.101 0.000 0.787 45 R CB -1.672 28.583 30.300 -0.076 0.000 1.249 45 R HN 0.454 8.640 8.270 -0.140 0.000 0.476 46 K N -2.753 117.582 120.400 -0.108 0.000 2.378 46 K HA 0.216 4.498 4.320 -0.063 0.000 0.252 46 K C -1.901 174.652 176.600 -0.078 0.000 0.931 46 K CA -1.820 54.419 56.287 -0.080 0.000 0.794 46 K CB 3.105 35.566 32.500 -0.065 0.000 1.181 46 K HN -0.484 7.561 8.250 -0.135 0.124 0.425 47 A N 5.538 128.339 122.820 -0.031 0.000 2.451 47 A HA -0.044 4.289 4.320 0.022 0.000 0.266 47 A C -0.383 177.233 177.584 0.053 0.000 1.119 47 A CA 0.109 52.174 52.037 0.048 0.000 0.786 47 A CB 0.023 19.111 19.000 0.146 0.000 1.061 47 A HN 0.334 8.471 8.150 -0.022 0.000 0.503 48 I N 2.802 123.406 120.570 0.055 0.000 2.577 48 I HA 0.082 4.228 4.170 -0.040 0.000 0.300 48 I C -0.919 175.234 176.117 0.060 0.000 0.990 48 I CA -0.400 60.881 61.300 -0.032 0.000 1.283 48 I CB 1.052 38.887 38.000 -0.275 0.000 1.411 48 I HN -0.231 8.050 8.210 0.118 0.000 0.515 49 R N 3.379 123.931 120.500 0.087 0.000 2.513 49 R HA 0.295 4.685 4.340 0.083 0.000 0.301 49 R C -0.931 175.462 176.300 0.154 0.000 0.968 49 R CA -1.596 54.568 56.100 0.107 0.000 0.872 49 R CB 1.537 31.892 30.300 0.092 0.000 1.177 49 R HN 0.233 8.573 8.270 0.116 0.000 0.444 50 K N 8.287 128.760 120.400 0.121 0.000 2.437 50 K HA -0.247 4.302 4.320 0.150 -0.139 0.277 50 K C -0.494 176.167 176.600 0.101 0.000 1.073 50 K CA 1.169 57.527 56.287 0.120 0.000 1.105 50 K CB -0.185 32.367 32.500 0.086 0.000 0.881 50 K HN 0.536 8.845 8.250 0.097 0.000 0.475 51 S N 6.246 122.009 115.700 0.104 0.000 2.672 51 S HA 0.085 4.575 4.470 0.034 0.000 0.271 51 S C -0.968 173.629 174.600 -0.005 0.000 1.171 51 S CA -0.789 57.439 58.200 0.046 0.000 0.817 51 S CB 1.805 65.034 63.200 0.048 0.000 1.150 51 S HN 0.402 8.689 8.310 0.142 0.108 0.478 52 Q N 0.876 120.658 119.800 -0.030 0.000 2.103 52 Q HA -0.346 3.970 4.340 -0.040 0.000 0.213 52 Q C 1.301 177.238 176.000 -0.106 0.000 1.008 52 Q CA 3.386 59.155 55.803 -0.056 0.000 0.879 52 Q CB -0.072 28.633 28.738 -0.055 0.000 0.946 52 Q HN 0.400 8.659 8.270 -0.019 0.000 0.413 53 K N -2.731 117.558 120.400 -0.185 0.000 1.973 53 K HA -0.173 3.983 4.320 -0.274 0.000 0.212 53 K C 0.627 177.005 176.600 -0.370 0.000 1.047 53 K CA 1.788 57.859 56.287 -0.360 0.000 0.937 53 K CB 0.090 32.221 32.500 -0.616 0.000 0.721 53 K HN -0.098 8.055 8.250 -0.162 0.000 0.440 54 Y N -3.137 117.131 120.300 -0.054 0.000 2.477 54 Y HA 0.491 5.200 4.550 -0.130 -0.237 0.349 54 Y C -0.543 175.299 175.900 -0.096 0.000 0.977 54 Y CA -2.073 55.969 58.100 -0.097 0.000 1.214 54 Y CB -0.793 37.615 38.460 -0.087 0.000 1.124 54 Y HN -0.765 7.355 8.280 -0.267 0.000 0.521 55 D N 5.932 126.337 120.400 0.008 0.000 2.467 55 D HA 0.247 4.894 4.640 0.012 0.000 0.220 55 D C -0.875 175.405 176.300 -0.033 0.000 1.103 55 D CA -0.964 53.029 54.000 -0.012 0.000 0.886 55 D CB 0.368 41.151 40.800 -0.028 0.000 1.025 55 D HN 0.118 8.475 8.370 -0.022 0.000 0.514 56 V N 5.417 125.334 119.914 0.005 0.000 2.390 56 V HA -0.053 4.200 4.120 -0.004 -0.135 0.260 56 V C -0.006 176.130 176.094 0.070 0.000 1.043 56 V CA 0.002 62.332 62.300 0.050 0.000 1.047 56 V CB -1.291 30.620 31.823 0.147 0.000 1.066 56 V HN 0.169 8.379 8.190 0.034 0.000 0.481 57 V N 10.255 130.205 119.914 0.060 0.000 2.284 57 V HA 0.068 4.216 4.120 0.048 0.000 0.260 57 V C -1.540 174.606 176.094 0.086 0.000 1.084 57 V CA -0.818 61.516 62.300 0.057 0.000 0.894 57 V CB -0.319 31.522 31.823 0.029 0.000 1.119 57 V HN 0.908 9.121 8.190 0.039 0.000 0.484 58 C N 10.140 129.492 119.300 0.086 0.000 2.158 58 C HA 0.283 4.963 4.460 0.102 -0.158 0.350 58 C C -0.213 174.809 174.990 0.054 0.000 1.064 58 C CA -0.536 58.532 59.018 0.083 0.000 1.507 58 C CB -0.344 27.443 27.740 0.079 0.000 1.934 58 C HN 0.396 8.672 8.230 0.077 0.000 0.479 59 E N 7.032 127.262 120.200 0.050 0.000 2.518 59 E HA 0.198 4.567 4.350 0.030 0.000 0.248 59 E C 0.246 176.864 176.600 0.030 0.000 1.028 59 E CA -1.347 55.074 56.400 0.035 0.000 0.922 59 E CB 2.259 31.978 29.700 0.031 0.000 1.299 59 E HN 0.573 8.970 8.360 0.061 0.000 0.457 60 G N 0.499 109.313 108.800 0.023 0.000 2.193 60 G HA2 -0.237 3.733 3.960 0.017 0.000 0.275 60 G HA3 -0.237 3.733 3.960 0.017 0.000 0.275 60 G C -0.098 174.814 174.900 0.020 0.000 0.882 60 G CA 1.373 46.484 45.100 0.019 0.000 1.135 60 G HN 0.335 8.638 8.290 0.021 0.000 0.349 61 T N -1.229 113.336 114.554 0.018 0.000 3.669 61 T HA -0.566 3.793 4.350 0.014 0.000 0.371 61 T C -1.493 173.221 174.700 0.024 0.000 0.763 61 T CA 1.103 63.213 62.100 0.017 0.000 1.877 61 T CB -1.756 67.118 68.868 0.011 0.000 1.799 61 T HN 0.088 8.338 8.240 0.016 0.000 0.720 62 M N 0.522 120.143 119.600 0.035 0.000 2.238 62 M HA 0.529 5.256 4.480 0.048 -0.219 0.278 62 M C -3.016 173.331 176.300 0.079 0.000 1.040 62 M CA -1.234 54.097 55.300 0.051 0.000 0.969 62 M CB 3.654 36.280 32.600 0.044 0.000 1.694 62 M HN 0.165 8.375 8.290 0.036 0.102 0.472 63 A N 7.642 130.530 122.820 0.114 0.000 2.277 63 A HA 0.438 4.994 4.320 0.188 -0.123 0.318 63 A C -1.821 175.948 177.584 0.307 0.000 1.339 63 A CA -1.358 50.805 52.037 0.210 0.000 0.875 63 A CB 1.083 20.198 19.000 0.193 0.000 1.158 63 A HN 0.343 8.552 8.150 0.098 0.000 0.514 64 M N 6.328 126.055 119.600 0.212 0.000 2.404 64 M HA 0.549 5.263 4.480 0.127 -0.158 0.338 64 M C -2.166 174.109 176.300 -0.041 0.000 1.150 64 M CA -1.186 54.175 55.300 0.102 0.000 1.016 64 M CB 4.262 36.883 32.600 0.034 0.000 1.672 64 M HN 0.298 8.688 8.290 0.167 0.000 0.448 65 L N 5.495 126.535 121.223 -0.305 0.000 2.377 65 L HA 0.483 4.703 4.340 -0.451 -0.151 0.270 65 L C -2.025 174.634 176.870 -0.351 0.000 0.991 65 L CA -1.126 53.358 54.840 -0.594 0.000 0.851 65 L CB 2.610 43.726 42.059 -1.571 0.000 1.218 65 L HN -0.047 8.033 8.230 -0.250 0.000 0.420 66 V N 8.708 128.505 119.914 -0.196 0.000 2.432 66 V HA 0.298 4.569 4.120 -0.131 -0.229 0.271 66 V C -0.428 175.616 176.094 -0.083 0.000 1.046 66 V CA 0.101 62.327 62.300 -0.122 0.000 0.945 66 V CB 0.523 32.297 31.823 -0.082 0.000 0.992 66 V HN -0.090 7.998 8.190 -0.169 0.000 0.471 67 I N 8.750 129.274 120.570 -0.077 0.000 2.448 67 I HA 0.197 4.445 4.170 -0.054 -0.110 0.284 67 I C -0.447 175.617 176.117 -0.088 0.000 1.135 67 I CA -1.502 59.772 61.300 -0.044 0.000 1.207 67 I CB -0.902 37.123 38.000 0.042 0.000 1.548 67 I HN 0.571 8.722 8.210 -0.100 0.000 0.543 68 R N 6.277 126.704 120.500 -0.121 0.000 2.538 68 R HA -0.235 4.060 4.340 -0.074 0.000 0.273 68 R C 0.537 176.781 176.300 -0.092 0.000 0.967 68 R CA 1.012 57.051 56.100 -0.101 0.000 1.101 68 R CB -0.257 29.976 30.300 -0.111 0.000 0.908 68 R HN -0.496 7.690 8.270 -0.141 0.000 0.411 69 G N -0.842 107.922 108.800 -0.059 0.000 2.220 69 G HA2 -0.348 3.595 3.960 -0.028 0.000 0.248 69 G HA3 -0.348 3.584 3.960 -0.046 0.000 0.248 69 G C -1.222 173.657 174.900 -0.035 0.000 0.791 69 G CA 0.258 45.333 45.100 -0.042 0.000 1.197 69 G HN 0.389 8.649 8.290 -0.050 0.000 0.336 70 A N 4.999 127.810 122.820 -0.015 0.000 2.415 70 A HA 0.154 4.747 4.320 0.013 -0.265 0.309 70 A C -1.088 176.508 177.584 0.019 0.000 1.356 70 A CA -1.409 50.633 52.037 0.009 0.000 0.998 70 A CB 1.085 20.094 19.000 0.016 0.000 1.145 70 A HN -0.146 7.996 8.150 -0.014 0.000 0.545 71 S N 6.301 122.013 115.700 0.020 0.000 2.645 71 S HA 0.111 4.594 4.470 0.022 0.000 0.266 71 S C 0.943 175.564 174.600 0.035 0.000 1.258 71 S CA -0.755 57.458 58.200 0.023 0.000 0.990 71 S CB 1.114 64.323 63.200 0.014 0.000 0.967 71 S HN -0.339 8.226 8.310 0.015 -0.245 0.556 72 L N 0.366 121.610 121.223 0.035 0.000 2.197 72 L HA -0.277 4.094 4.340 0.052 0.000 0.215 72 L C 2.061 178.953 176.870 0.037 0.000 1.095 72 L CA 3.625 58.490 54.840 0.042 0.000 0.764 72 L CB -0.382 41.700 42.059 0.040 0.000 0.897 72 L HN 0.371 8.620 8.230 0.031 0.000 0.436 73 K N -1.944 118.475 120.400 0.031 0.000 2.076 73 K HA -0.215 4.118 4.320 0.022 0.000 0.204 73 K C 2.007 178.629 176.600 0.037 0.000 1.051 73 K CA 2.553 58.856 56.287 0.027 0.000 0.949 73 K CB -0.341 32.173 32.500 0.022 0.000 0.726 73 K HN -0.060 8.171 8.250 0.029 0.037 0.443 74 D N -1.842 118.591 120.400 0.055 0.000 2.292 74 D HA -0.291 4.417 4.640 0.113 0.000 0.205 74 D C -0.374 175.994 176.300 0.112 0.000 0.994 74 D CA 2.213 56.273 54.000 0.100 0.000 0.897 74 D CB -0.375 40.490 40.800 0.107 0.000 0.907 74 D HN -0.471 7.841 8.370 0.046 0.085 0.467 75 A N -1.499 121.360 122.820 0.066 0.000 2.522 75 A HA -0.126 4.234 4.320 0.067 0.000 0.256 75 A C -0.767 176.816 177.584 -0.002 0.000 1.086 75 A CA 1.180 53.239 52.037 0.037 0.000 0.763 75 A CB 0.072 19.075 19.000 0.005 0.000 1.024 75 A HN -0.782 7.345 8.150 0.052 0.055 0.502 76 G N 2.152 110.950 108.800 -0.003 0.000 2.554 76 G HA2 0.110 4.007 3.960 -0.085 0.000 0.306 76 G HA3 0.110 4.115 3.960 -0.160 -0.141 0.306 76 G C -2.354 172.499 174.900 -0.079 0.000 1.320 76 G CA 0.086 45.131 45.100 -0.092 0.000 0.800 76 G HN -0.447 7.898 8.290 0.091 0.000 0.481 77 E N 1.209 121.331 120.200 -0.130 0.000 2.044 77 E HA 0.617 5.168 4.350 -0.000 -0.202 0.282 77 E C -0.627 175.912 176.600 -0.103 0.000 1.031 77 E CA -1.828 54.531 56.400 -0.067 0.000 0.824 77 E CB 1.639 31.299 29.700 -0.066 0.000 1.076 77 E HN -0.197 8.252 8.360 -0.152 -0.180 0.395 78 Y N 7.734 128.026 120.300 -0.013 0.000 2.452 78 Y HA 0.340 5.143 4.550 0.063 -0.215 0.348 78 Y C 0.128 176.048 175.900 0.033 0.000 0.985 78 Y CA -0.187 57.949 58.100 0.060 0.000 1.214 78 Y CB 0.354 38.901 38.460 0.146 0.000 1.136 78 Y HN -0.220 8.252 8.280 0.320 0.000 0.523 79 T N 8.078 122.679 114.554 0.079 0.000 2.801 79 T HA 0.454 5.022 4.350 -0.006 -0.222 0.306 79 T C -0.604 174.036 174.700 -0.101 0.000 1.020 79 T CA -0.336 61.753 62.100 -0.019 0.000 0.948 79 T CB 0.807 69.632 68.868 -0.071 0.000 0.962 79 T HN 0.651 8.908 8.240 0.028 0.000 0.465 80 C N 9.199 128.390 119.300 -0.182 0.000 2.305 80 C HA -0.029 4.200 4.460 -0.603 -0.131 0.378 80 C C -1.279 173.549 174.990 -0.270 0.000 1.047 80 C CA -1.065 57.709 59.018 -0.408 0.000 1.385 80 C CB -0.256 27.183 27.740 -0.501 0.000 1.825 80 C HN 1.131 9.193 8.230 -0.115 0.099 0.508 81 E N 9.310 129.378 120.200 -0.220 0.000 1.944 81 E HA 0.025 4.301 4.350 -0.123 0.000 0.272 81 E C -1.491 175.044 176.600 -0.109 0.000 1.195 81 E CA 0.146 56.465 56.400 -0.135 0.000 0.926 81 E CB 0.300 29.928 29.700 -0.120 0.000 1.051 81 E HN -0.160 8.062 8.360 -0.231 0.000 0.404 82 V N 6.092 125.939 119.914 -0.111 0.000 3.463 82 V HA 0.090 4.152 4.120 -0.097 0.000 0.302 82 V C 0.360 176.422 176.094 -0.053 0.000 1.097 82 V CA -2.402 59.843 62.300 -0.091 0.000 1.003 82 V CB 2.683 34.448 31.823 -0.097 0.000 1.229 82 V HN -0.581 7.542 8.190 -0.112 0.000 0.444 83 E N 1.398 121.571 120.200 -0.044 0.000 2.103 83 E HA -0.371 3.965 4.350 -0.024 0.000 0.229 83 E C 0.363 176.947 176.600 -0.027 0.000 1.061 83 E CA 2.702 59.084 56.400 -0.029 0.000 0.916 83 E CB -0.388 29.297 29.700 -0.026 0.000 0.806 83 E HN 0.272 8.603 8.360 -0.049 0.000 0.489 84 A N -4.908 117.893 122.820 -0.030 0.000 2.066 84 A HA 0.128 4.433 4.320 -0.026 0.000 0.198 84 A C -0.412 177.151 177.584 -0.034 0.000 1.405 84 A CA 0.203 52.224 52.037 -0.028 0.000 0.973 84 A CB 1.144 20.131 19.000 -0.022 0.000 1.026 84 A HN -0.288 7.842 8.150 -0.032 0.000 0.474 85 S N -1.649 114.028 115.700 -0.039 0.000 2.626 85 S HA -0.099 4.349 4.470 -0.036 0.000 0.257 85 S C -1.108 173.457 174.600 -0.058 0.000 1.288 85 S CA 0.089 58.263 58.200 -0.044 0.000 0.980 85 S CB 0.615 63.789 63.200 -0.043 0.000 0.975 85 S HN -0.222 8.065 8.310 -0.039 0.000 0.577 86 K N -1.233 119.131 120.400 -0.060 0.000 2.589 86 K HA 0.364 4.861 4.320 -0.098 -0.236 0.265 86 K C -1.748 174.813 176.600 -0.065 0.000 0.935 86 K CA -0.696 55.546 56.287 -0.074 0.000 0.850 86 K CB 3.880 36.341 32.500 -0.065 0.000 1.372 86 K HN 0.236 8.456 8.250 -0.050 0.000 0.420 87 S N 2.414 118.067 115.700 -0.079 0.000 2.557 87 S HA 0.293 4.741 4.470 -0.036 0.000 0.291 87 S C -1.575 173.005 174.600 -0.034 0.000 1.116 87 S CA -1.375 56.794 58.200 -0.052 0.000 0.992 87 S CB 1.926 65.092 63.200 -0.056 0.000 1.028 87 S HN 0.390 8.635 8.310 -0.108 0.000 0.484 88 T N 9.272 123.819 114.554 -0.011 0.000 2.885 88 T HA 0.628 5.160 4.350 0.016 -0.173 0.285 88 T C -1.451 173.262 174.700 0.022 0.000 1.019 88 T CA -0.728 61.375 62.100 0.006 0.000 1.010 88 T CB 2.450 71.313 68.868 -0.007 0.000 1.022 88 T HN 0.269 8.502 8.240 -0.011 0.000 0.466 89 A N 4.525 127.370 122.820 0.042 0.000 2.602 89 A HA 0.392 4.713 4.320 0.001 0.000 0.290 89 A C -2.908 174.679 177.584 0.005 0.000 1.114 89 A CA -0.613 51.438 52.037 0.022 0.000 0.683 89 A CB 2.631 21.648 19.000 0.027 0.000 1.281 89 A HN -0.124 8.064 8.150 0.063 0.000 0.416 90 S N -0.604 115.045 115.700 -0.085 0.000 2.605 90 S HA 0.466 5.003 4.470 -0.112 -0.135 0.308 90 S C -1.054 173.303 174.600 -0.405 0.000 1.113 90 S CA -0.910 57.170 58.200 -0.200 0.000 1.049 90 S CB 1.875 64.940 63.200 -0.225 0.000 1.001 90 S HN 0.060 8.307 8.310 -0.104 0.000 0.480 91 L N 6.263 127.307 121.223 -0.299 0.000 2.375 91 L HA 0.165 4.282 4.340 -0.371 0.000 0.271 91 L C -1.176 175.362 176.870 -0.553 0.000 1.107 91 L CA -0.636 54.007 54.840 -0.329 0.000 0.806 91 L CB 1.888 43.933 42.059 -0.024 0.000 1.146 91 L HN -0.045 8.117 8.230 -0.114 0.000 0.447 92 H N 4.076 122.997 119.070 -0.249 0.000 2.747 92 H HA 0.333 4.840 4.556 -0.081 0.000 0.371 92 H C -1.673 173.638 175.328 -0.028 0.000 1.161 92 H CA -1.183 54.765 56.048 -0.166 0.000 1.167 92 H CB 4.112 33.654 29.762 -0.368 0.000 1.732 92 H HN 0.240 8.357 8.280 -0.272 0.000 0.544 93 V N 2.302 122.320 119.914 0.173 0.000 2.671 93 V HA 0.360 4.812 4.120 0.138 -0.249 0.292 93 V C -1.563 174.609 176.094 0.130 0.000 1.115 93 V CA -0.276 62.102 62.300 0.130 0.000 0.918 93 V CB 2.126 33.996 31.823 0.079 0.000 1.036 93 V HN 0.393 8.707 8.190 0.207 0.000 0.445 94 E N 6.150 126.428 120.200 0.131 0.000 2.293 94 E HA 0.390 4.793 4.350 0.089 0.000 0.270 94 E C -1.657 174.987 176.600 0.073 0.000 0.879 94 E CA -1.778 54.682 56.400 0.101 0.000 0.756 94 E CB 3.913 33.680 29.700 0.112 0.000 1.208 94 E HN -0.191 8.254 8.360 0.142 0.000 0.428 95 E N 2.504 122.737 120.200 0.054 0.000 2.383 95 E HA -0.154 4.219 4.350 0.039 0.000 0.264 95 E C -0.881 175.739 176.600 0.034 0.000 1.050 95 E CA 0.256 56.679 56.400 0.040 0.000 0.896 95 E CB 0.758 30.476 29.700 0.031 0.000 0.982 95 E HN 0.172 8.564 8.360 0.053 0.000 0.424 96 K N 3.260 123.676 120.400 0.027 0.000 2.098 96 K HA 0.064 4.396 4.320 0.021 0.000 0.257 96 K C 0.351 176.960 176.600 0.014 0.000 0.999 96 K CA -0.504 55.795 56.287 0.021 0.000 0.924 96 K CB 0.867 33.378 32.500 0.018 0.000 1.028 96 K HN 0.227 8.493 8.250 0.027 0.000 0.466 97 A N 2.484 125.310 122.820 0.010 0.000 1.908 97 A HA -0.203 4.121 4.320 0.008 0.000 0.218 97 A C 0.718 178.306 177.584 0.006 0.000 1.181 97 A CA 1.867 53.908 52.037 0.007 0.000 0.627 97 A CB -0.186 18.815 19.000 0.002 0.000 0.818 97 A HN 0.378 8.533 8.150 0.008 0.000 0.445 98 S N 0.026 115.729 115.700 0.006 0.000 2.411 98 S HA 0.087 4.560 4.470 0.004 0.000 0.294 98 S C -0.969 173.635 174.600 0.007 0.000 1.115 98 S CA -0.179 58.024 58.200 0.005 0.000 1.071 98 S CB 0.235 63.437 63.200 0.004 0.000 0.967 98 S HN -0.278 8.035 8.310 0.006 0.000 0.488 99 G N 3.038 111.842 108.800 0.006 0.000 2.561 99 G HA2 0.326 4.290 3.960 0.006 0.000 0.310 99 G HA3 0.326 4.291 3.960 0.009 0.000 0.310 99 G C -2.393 172.511 174.900 0.006 0.000 1.292 99 G CA -0.169 44.935 45.100 0.007 0.000 0.811 99 G HN -0.375 7.919 8.290 0.006 0.000 0.482 100 P HA 0.045 4.467 4.420 0.004 0.000 0.223 100 P C -0.973 176.330 177.300 0.005 0.000 1.151 100 P CA 0.585 63.688 63.100 0.005 0.000 0.787 100 P CB 0.457 32.160 31.700 0.005 0.000 0.788 101 S N -2.912 112.793 115.700 0.007 0.000 2.595 101 S HA 0.059 4.533 4.470 0.006 0.000 0.270 101 S C -2.382 172.224 174.600 0.009 0.000 1.145 101 S CA -0.684 57.520 58.200 0.007 0.000 0.825 101 S CB 1.335 64.539 63.200 0.007 0.000 1.107 101 S HN -0.540 7.732 8.310 0.008 0.043 0.461 102 S N -1.054 114.651 115.700 0.009 0.000 2.569 102 S HA 0.301 4.778 4.470 0.012 0.000 0.280 102 S C -0.990 173.617 174.600 0.011 0.000 1.111 102 S CA -0.743 57.463 58.200 0.010 0.000 0.887 102 S CB 1.989 65.194 63.200 0.009 0.000 1.095 102 S HN 0.080 8.395 8.310 0.008 0.000 0.476 103 G N 0.000 108.808 108.800 0.013 0.000 5.446 103 G HA2 0.000 nan 3.960 nan 0.000 0.244 103 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 103 G CA 0.000 45.108 45.100 0.013 0.000 0.502 103 G HN 0.000 8.299 8.290 0.015 0.000 0.925