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 2eny_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGHVG ITKRLKTMEV LEGESCSFEC VLSHESASDP AMWTVGGKTV DATA SEQUENCE GSSSRFQATR QGRKYILVVR EAAPSDAGEV VFSVRGLTSK ASLIVRERSG DATA SEQUENCE PSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.004 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 2.532 118.234 115.700 0.005 0.000 2.707 2 S HA 0.283 4.756 4.470 0.006 0.000 0.312 2 S C -0.995 173.609 174.600 0.006 0.000 1.116 2 S CA -0.020 58.184 58.200 0.006 0.000 1.078 2 S CB 1.300 64.504 63.200 0.007 0.000 0.997 2 S HN -0.040 8.273 8.310 0.005 0.000 0.477 3 S N 3.130 118.833 115.700 0.006 0.000 2.541 3 S HA 0.232 4.705 4.470 0.006 0.000 0.283 3 S C -0.154 174.451 174.600 0.009 0.000 1.196 3 S CA 0.331 58.535 58.200 0.006 0.000 1.062 3 S CB 0.782 63.985 63.200 0.005 0.000 1.009 3 S HN 0.403 8.716 8.310 0.006 0.000 0.502 4 G N 3.202 112.008 108.800 0.010 0.000 2.392 4 G HA2 -0.181 3.787 3.960 0.014 0.000 0.677 4 G HA3 -0.181 3.788 3.960 0.015 0.000 0.677 4 G C -2.126 172.786 174.900 0.019 0.000 1.334 4 G CA -0.708 44.401 45.100 0.014 0.000 0.961 4 G HN 0.207 8.502 8.290 0.008 0.000 0.616 5 S N -0.775 114.941 115.700 0.027 0.000 2.543 5 S HA 0.240 4.729 4.470 0.032 0.000 0.271 5 S C -0.164 174.464 174.600 0.046 0.000 1.148 5 S CA -0.407 57.814 58.200 0.036 0.000 0.914 5 S CB 1.262 64.487 63.200 0.041 0.000 1.096 5 S HN -0.087 8.240 8.310 0.027 0.000 0.471 6 S N 5.719 121.448 115.700 0.049 0.000 2.427 6 S HA 0.101 4.605 4.470 0.057 0.000 0.224 6 S C 0.438 175.091 174.600 0.089 0.000 1.047 6 S CA 0.182 58.419 58.200 0.061 0.000 0.953 6 S CB 0.556 63.787 63.200 0.051 0.000 0.824 6 S HN 0.330 8.666 8.310 0.043 0.000 0.502 7 G N 1.622 110.465 108.800 0.073 0.000 2.238 7 G HA2 -0.213 3.779 3.960 0.053 0.000 0.234 7 G HA3 -0.213 3.755 3.960 0.014 0.000 0.234 7 G C -1.228 173.719 174.900 0.078 0.000 1.181 7 G CA -0.093 45.036 45.100 0.049 0.000 0.871 7 G HN 0.029 8.353 8.290 0.056 0.000 0.490 8 H N 2.597 121.673 119.070 0.010 0.000 2.630 8 H HA 0.115 4.688 4.556 0.030 0.000 0.343 8 H C -0.666 174.635 175.328 -0.044 0.000 1.232 8 H CA -1.434 54.617 56.048 0.004 0.000 1.294 8 H CB 1.524 31.284 29.762 -0.004 0.000 1.746 8 H HN -0.275 7.872 8.280 -0.222 0.000 0.593 9 V N -0.331 119.610 119.914 0.045 0.000 2.680 9 V HA 0.278 4.228 4.120 -0.284 0.000 0.309 9 V C -1.753 174.365 176.094 0.040 0.000 1.052 9 V CA -1.048 61.205 62.300 -0.078 0.000 0.908 9 V CB 2.493 34.316 31.823 -0.001 0.000 1.001 9 V HN 0.105 8.399 8.190 0.173 0.000 0.431 10 G N 3.219 112.013 108.800 -0.010 0.000 2.721 10 G HA2 0.277 4.272 3.960 0.059 0.000 0.296 10 G HA3 0.277 4.280 3.960 0.071 0.000 0.296 10 G C -2.509 172.409 174.900 0.029 0.000 1.383 10 G CA -0.847 44.279 45.100 0.043 0.000 0.788 10 G HN -0.265 7.966 8.290 -0.099 0.000 0.500 11 I N -0.668 119.930 120.570 0.046 0.000 2.347 11 I HA -0.000 4.210 4.170 0.067 0.000 0.294 11 I C 0.058 176.195 176.117 0.034 0.000 1.090 11 I CA 0.505 61.837 61.300 0.053 0.000 1.314 11 I CB 0.168 38.207 38.000 0.065 0.000 1.423 11 I HN 0.207 8.445 8.210 0.048 0.000 0.503 12 T N 6.758 121.327 114.554 0.025 0.000 3.067 12 T HA -0.078 4.278 4.350 0.010 0.000 0.257 12 T C 0.318 175.031 174.700 0.022 0.000 1.105 12 T CA 1.068 63.177 62.100 0.014 0.000 1.104 12 T CB 0.304 69.172 68.868 0.000 0.000 0.925 12 T HN 0.307 8.566 8.240 0.031 0.000 0.498 13 K N 2.483 122.901 120.400 0.030 0.000 2.624 13 K HA 0.170 4.507 4.320 0.028 0.000 0.200 13 K C -1.460 175.158 176.600 0.030 0.000 1.036 13 K CA -1.304 55.001 56.287 0.031 0.000 1.029 13 K CB 0.375 32.895 32.500 0.033 0.000 1.317 13 K HN -0.770 7.465 8.250 0.037 0.037 0.555 14 R N 2.953 123.473 120.500 0.033 0.000 2.590 14 R HA -0.101 4.257 4.340 0.030 0.000 0.274 14 R C 0.073 176.401 176.300 0.047 0.000 1.061 14 R CA 0.094 56.215 56.100 0.035 0.000 1.081 14 R CB 0.369 30.690 30.300 0.035 0.000 0.984 14 R HN 0.175 8.463 8.270 0.031 0.000 0.448 15 L N 1.449 122.702 121.223 0.050 0.000 2.484 15 L HA -0.293 4.129 4.340 0.137 0.000 0.297 15 L C 0.402 177.352 176.870 0.133 0.000 1.292 15 L CA 1.058 55.965 54.840 0.112 0.000 0.827 15 L CB 0.410 42.532 42.059 0.104 0.000 1.077 15 L HN 0.299 8.546 8.230 0.027 0.000 0.560 16 K N -2.263 118.260 120.400 0.205 0.000 2.480 16 K HA 0.224 4.615 4.320 0.118 0.000 0.258 16 K C -1.312 175.416 176.600 0.213 0.000 0.990 16 K CA -1.433 54.946 56.287 0.153 0.000 0.857 16 K CB 2.205 34.759 32.500 0.089 0.000 1.384 16 K HN -0.082 8.358 8.250 0.316 0.000 0.446 17 T N 2.044 116.680 114.554 0.137 0.000 2.888 17 T HA -0.089 4.565 4.350 0.214 -0.176 0.301 17 T C -0.287 174.453 174.700 0.066 0.000 1.001 17 T CA 1.301 63.484 62.100 0.138 0.000 1.147 17 T CB 0.445 69.363 68.868 0.084 0.000 0.931 17 T HN -0.039 8.259 8.240 0.097 0.000 0.541 18 M N 8.125 127.768 119.600 0.070 0.000 2.134 18 M HA 0.184 4.580 4.480 -0.140 0.000 0.310 18 M C -2.049 174.239 176.300 -0.021 0.000 0.966 18 M CA -0.535 54.693 55.300 -0.119 0.000 0.922 18 M CB 2.932 35.175 32.600 -0.594 0.000 1.537 18 M HN -0.002 8.417 8.290 0.215 0.000 0.424 19 E N 6.520 126.699 120.200 -0.035 0.000 2.151 19 E HA 0.341 4.849 4.350 0.022 -0.145 0.275 19 E C -0.738 175.849 176.600 -0.023 0.000 0.936 19 E CA -1.383 55.014 56.400 -0.006 0.000 0.777 19 E CB 1.517 31.217 29.700 0.000 0.000 1.108 19 E HN 0.278 8.604 8.360 -0.057 0.000 0.401 20 V N -0.242 119.669 119.914 -0.004 0.000 3.160 20 V HA 0.484 4.590 4.120 -0.023 0.000 0.310 20 V C -2.320 173.775 176.094 0.001 0.000 1.181 20 V CA -2.490 59.803 62.300 -0.012 0.000 1.047 20 V CB 3.214 35.028 31.823 -0.016 0.000 1.068 20 V HN 0.643 8.843 8.190 0.016 0.000 0.441 21 L N 1.557 122.777 121.223 -0.005 0.000 2.292 21 L HA 0.156 4.608 4.340 0.004 -0.110 0.284 21 L C -0.719 176.153 176.870 0.003 0.000 1.065 21 L CA -1.552 53.288 54.840 -0.000 0.000 0.806 21 L CB 1.616 43.672 42.059 -0.005 0.000 1.175 21 L HN 0.101 8.323 8.230 -0.013 0.000 0.431 22 E N 5.403 125.608 120.200 0.009 0.000 2.905 22 E HA -0.509 3.851 4.350 0.017 0.000 0.240 22 E C 0.052 176.654 176.600 0.003 0.000 0.990 22 E CA 1.573 57.980 56.400 0.011 0.000 0.954 22 E CB -0.182 29.525 29.700 0.013 0.000 0.908 22 E HN 0.363 8.612 8.360 0.010 0.117 0.532 23 G N 5.270 114.070 108.800 0.001 0.000 2.173 23 G HA2 -0.336 3.618 3.960 -0.010 0.000 0.174 23 G HA3 -0.336 3.620 3.960 -0.007 0.000 0.174 23 G C -1.106 173.784 174.900 -0.018 0.000 1.025 23 G CA -0.186 44.909 45.100 -0.009 0.000 0.706 23 G HN 0.222 8.515 8.290 0.005 0.000 0.499 24 E N -2.054 118.134 120.200 -0.020 0.000 2.370 24 E HA 0.461 4.791 4.350 -0.032 0.000 0.259 24 E C -1.904 174.670 176.600 -0.043 0.000 0.947 24 E CA -2.188 54.194 56.400 -0.030 0.000 0.809 24 E CB 3.372 33.056 29.700 -0.026 0.000 1.300 24 E HN -0.621 7.731 8.360 -0.012 0.000 0.419 25 S N 0.710 116.378 115.700 -0.053 0.000 2.530 25 S HA 0.842 5.467 4.470 -0.078 -0.201 0.322 25 S C -0.320 174.238 174.600 -0.070 0.000 1.085 25 S CA -1.312 56.846 58.200 -0.070 0.000 1.096 25 S CB 0.827 63.981 63.200 -0.078 0.000 0.988 25 S HN 0.208 8.489 8.310 -0.049 0.000 0.466 26 C N 2.789 122.051 119.300 -0.063 0.000 2.379 26 C HA 0.433 4.820 4.460 -0.123 0.000 0.323 26 C C -1.145 173.799 174.990 -0.078 0.000 1.262 26 C CA -1.879 57.081 59.018 -0.097 0.000 1.581 26 C CB 2.744 30.418 27.740 -0.110 0.000 2.221 26 C HN -0.023 8.178 8.230 -0.048 0.000 0.497 27 S N 4.029 119.653 115.700 -0.128 0.000 2.601 27 S HA 0.533 5.218 4.470 -0.025 -0.230 0.312 27 S C -0.346 174.201 174.600 -0.089 0.000 1.107 27 S CA -1.712 56.442 58.200 -0.078 0.000 1.129 27 S CB 0.586 63.739 63.200 -0.079 0.000 0.982 27 S HN 0.143 8.356 8.310 -0.162 0.000 0.469 28 F N 6.169 126.095 119.950 -0.040 0.000 2.459 28 F HA 0.020 4.585 4.527 0.064 0.000 0.346 28 F C 0.187 176.036 175.800 0.082 0.000 1.128 28 F CA 1.182 59.217 58.000 0.058 0.000 1.268 28 F CB 1.941 41.058 39.000 0.195 0.000 1.161 28 F HN 0.069 8.561 8.300 0.320 0.000 0.583 29 E N 1.062 121.433 120.200 0.286 0.000 2.199 29 E HA 0.692 5.350 4.350 0.223 -0.175 0.269 29 E C -1.137 175.587 176.600 0.206 0.000 0.899 29 E CA -1.403 55.123 56.400 0.211 0.000 0.772 29 E CB 2.519 32.277 29.700 0.096 0.000 1.155 29 E HN 0.233 8.755 8.360 0.270 0.000 0.408 30 C N 3.412 122.812 119.300 0.167 0.000 2.607 30 C HA 0.386 4.839 4.460 -0.012 0.000 0.350 30 C C -2.178 172.860 174.990 0.080 0.000 1.101 30 C CA -1.208 57.800 59.018 -0.017 0.000 1.282 30 C CB 2.026 29.451 27.740 -0.525 0.000 1.825 30 C HN 0.332 8.700 8.230 0.230 0.000 0.460 31 V N 8.661 128.617 119.914 0.070 0.000 2.513 31 V HA 0.294 4.608 4.120 0.144 -0.108 0.299 31 V C -1.800 174.368 176.094 0.124 0.000 1.035 31 V CA -1.310 61.054 62.300 0.106 0.000 0.889 31 V CB 2.407 34.266 31.823 0.061 0.000 0.988 31 V HN -0.099 8.115 8.190 0.039 0.000 0.440 32 L N 3.926 125.255 121.223 0.176 0.000 2.329 32 L HA 0.329 4.748 4.340 0.131 0.000 0.279 32 L C 0.312 177.243 176.870 0.102 0.000 1.014 32 L CA -1.469 53.471 54.840 0.167 0.000 0.814 32 L CB 1.552 43.772 42.059 0.268 0.000 1.257 32 L HN -0.480 7.864 8.230 0.190 0.000 0.424 33 S N 3.256 118.974 115.700 0.031 0.000 2.399 33 S HA -0.439 4.001 4.470 -0.049 0.000 0.235 33 S C -0.327 174.260 174.600 -0.023 0.000 1.063 33 S CA 2.773 60.932 58.200 -0.069 0.000 1.070 33 S CB 0.387 63.463 63.200 -0.206 0.000 0.904 33 S HN 0.309 8.637 8.310 0.030 0.000 0.456 34 H N -3.157 115.943 119.070 0.051 0.000 2.812 34 H HA 0.243 4.816 4.556 0.029 0.000 0.355 34 H C -0.793 174.578 175.328 0.071 0.000 1.207 34 H CA -1.921 54.155 56.048 0.046 0.000 1.217 34 H CB 3.262 33.047 29.762 0.038 0.000 1.874 34 H HN -0.282 8.056 8.280 0.115 0.011 0.581 35 E N -0.824 119.486 120.200 0.184 0.000 2.333 35 E HA -0.204 4.202 4.350 0.093 0.000 0.198 35 E C 0.211 176.913 176.600 0.170 0.000 1.007 35 E CA 1.372 57.841 56.400 0.115 0.000 0.845 35 E CB 0.160 29.887 29.700 0.044 0.000 0.766 35 E HN 0.312 8.752 8.360 0.133 0.000 0.507 36 S N -4.228 111.584 115.700 0.187 0.000 3.486 36 S HA -0.293 4.265 4.470 0.148 0.000 0.371 36 S C 0.114 174.807 174.600 0.156 0.000 1.001 36 S CA 0.699 59.006 58.200 0.178 0.000 1.164 36 S CB -0.735 62.596 63.200 0.219 0.000 0.911 36 S HN 0.269 8.642 8.310 0.206 0.061 0.472 37 A N -0.250 122.636 122.820 0.110 0.000 1.897 37 A HA -0.110 4.283 4.320 0.121 0.000 0.215 37 A C 0.990 178.615 177.584 0.069 0.000 1.181 37 A CA 1.295 53.386 52.037 0.091 0.000 0.620 37 A CB -0.112 18.922 19.000 0.056 0.000 0.821 37 A HN -0.010 8.186 8.150 0.087 0.006 0.443 38 S N -1.047 114.685 115.700 0.052 0.000 2.393 38 S HA -0.246 4.242 4.470 0.029 0.000 0.235 38 S C -0.251 174.370 174.600 0.035 0.000 1.061 38 S CA 2.250 60.473 58.200 0.037 0.000 1.129 38 S CB -0.020 63.200 63.200 0.033 0.000 1.011 38 S HN -0.182 8.159 8.310 0.051 0.000 0.436 39 D N 0.305 120.727 120.400 0.036 0.000 2.248 39 D HA 0.373 5.021 4.640 0.013 0.000 0.246 39 D C -2.135 174.181 176.300 0.026 0.000 1.027 39 D CA -2.031 51.979 54.000 0.017 0.000 0.853 39 D CB 1.466 42.261 40.800 -0.008 0.000 1.243 39 D HN 0.029 8.426 8.370 0.046 0.000 0.462 40 P HA 0.045 4.515 4.420 0.083 0.000 0.274 40 P C -1.509 175.755 177.300 -0.060 0.000 1.260 40 P CA -0.445 62.670 63.100 0.024 0.000 0.793 40 P CB 0.844 32.556 31.700 0.021 0.000 1.048 41 A N -2.288 120.487 122.820 -0.075 0.000 2.337 41 A HA 0.171 4.226 4.320 -0.442 0.000 0.331 41 A C -1.008 176.427 177.584 -0.249 0.000 1.137 41 A CA -1.219 50.630 52.037 -0.313 0.000 0.807 41 A CB 2.538 21.233 19.000 -0.509 0.000 1.250 41 A HN -0.079 8.094 8.150 0.039 0.000 0.468 42 M N 0.954 120.244 119.600 -0.518 0.000 2.602 42 M HA 0.331 4.780 4.480 -0.052 0.000 0.312 42 M C -2.183 173.893 176.300 -0.374 0.000 1.181 42 M CA -0.808 54.314 55.300 -0.296 0.000 0.910 42 M CB 3.981 36.411 32.600 -0.282 0.000 1.723 42 M HN 0.075 7.816 8.290 -0.914 0.000 0.459 43 W N 0.787 122.063 121.300 -0.039 0.000 2.647 43 W HA 0.187 4.950 4.660 0.172 0.000 0.328 43 W C -1.444 175.050 176.519 -0.042 0.000 1.018 43 W CA -0.860 56.520 57.345 0.058 0.000 1.245 43 W CB 2.562 32.093 29.460 0.117 0.000 1.356 43 W HN 0.117 8.411 8.180 0.189 0.000 0.443 44 T N 2.672 117.300 114.554 0.122 0.000 2.912 44 T HA 0.706 5.266 4.350 -0.008 -0.214 0.326 44 T C -1.688 173.018 174.700 0.010 0.000 1.080 44 T CA -1.116 60.993 62.100 0.016 0.000 1.000 44 T CB 1.677 70.516 68.868 -0.049 0.000 1.008 44 T HN 0.594 8.887 8.240 0.088 0.000 0.473 45 V N 5.910 125.816 119.914 -0.013 0.000 2.370 45 V HA 0.044 4.138 4.120 -0.043 0.000 0.279 45 V C 0.357 176.436 176.094 -0.026 0.000 1.029 45 V CA -1.561 60.728 62.300 -0.019 0.000 0.870 45 V CB 1.173 33.024 31.823 0.047 0.000 0.984 45 V HN -0.043 8.112 8.190 -0.058 0.000 0.451 46 G N 9.743 118.534 108.800 -0.016 0.000 2.458 46 G HA2 -0.305 3.661 3.960 0.009 0.000 0.237 46 G HA3 -0.305 3.661 3.960 0.009 0.000 0.237 46 G C -0.323 174.567 174.900 -0.017 0.000 1.113 46 G CA 0.615 45.713 45.100 -0.002 0.000 0.655 46 G HN 0.270 8.543 8.290 -0.029 0.000 0.513 47 G N -1.528 107.252 108.800 -0.034 0.000 2.542 47 G HA2 -0.098 3.838 3.960 -0.040 0.000 0.223 47 G HA3 -0.098 3.845 3.960 -0.028 0.000 0.223 47 G C -1.369 173.501 174.900 -0.049 0.000 1.041 47 G CA -0.260 44.817 45.100 -0.037 0.000 0.928 47 G HN -0.380 7.764 8.290 -0.044 0.119 0.558 48 K N -1.385 118.974 120.400 -0.069 0.000 2.509 48 K HA 0.400 4.680 4.320 -0.067 0.000 0.266 48 K C -1.744 174.792 176.600 -0.105 0.000 0.987 48 K CA -1.794 54.441 56.287 -0.086 0.000 0.868 48 K CB 3.056 35.496 32.500 -0.100 0.000 1.421 48 K HN -0.581 7.625 8.250 -0.074 0.000 0.444 49 T N 3.398 117.894 114.554 -0.097 0.000 2.743 49 T HA 0.150 4.460 4.350 -0.068 0.000 0.293 49 T C 0.374 174.998 174.700 -0.128 0.000 0.945 49 T CA 1.006 63.055 62.100 -0.085 0.000 1.030 49 T CB 0.382 69.217 68.868 -0.055 0.000 0.912 49 T HN 0.212 8.402 8.240 -0.083 0.000 0.483 50 V N 3.420 123.251 119.914 -0.137 0.000 2.996 50 V HA 0.421 4.410 4.120 -0.218 0.000 0.235 50 V C 0.414 176.497 176.094 -0.017 0.000 1.205 50 V CA -0.973 61.205 62.300 -0.204 0.000 1.225 50 V CB 1.243 32.725 31.823 -0.569 0.000 0.995 50 V HN -0.276 7.872 8.190 -0.070 0.000 0.484 51 G N 0.433 109.280 108.800 0.078 0.000 2.686 51 G HA2 -0.460 3.650 3.960 0.251 0.000 0.359 51 G HA3 -0.460 3.573 3.960 0.122 0.000 0.359 51 G C -0.564 174.404 174.900 0.114 0.000 1.222 51 G CA 1.629 46.817 45.100 0.146 0.000 0.956 51 G HN -0.486 7.868 8.290 0.107 0.000 0.565 52 S N 1.626 117.382 115.700 0.094 0.000 2.416 52 S HA 0.093 4.615 4.470 0.088 0.000 0.287 52 S C -0.862 173.786 174.600 0.080 0.000 1.139 52 S CA 0.119 58.370 58.200 0.084 0.000 1.058 52 S CB -0.097 63.146 63.200 0.072 0.000 0.967 52 S HN 0.087 8.447 8.310 0.085 0.000 0.495 53 S N 5.547 121.308 115.700 0.102 0.000 2.565 53 S HA 0.158 4.677 4.470 0.083 0.000 0.269 53 S C -0.623 174.041 174.600 0.107 0.000 1.153 53 S CA -0.405 57.864 58.200 0.114 0.000 0.835 53 S CB 2.758 66.057 63.200 0.166 0.000 1.122 53 S HN 0.145 8.519 8.310 0.107 0.000 0.462 54 S N 2.086 117.836 115.700 0.083 0.000 2.359 54 S HA -0.397 4.094 4.470 0.034 0.000 0.223 54 S C 1.995 176.613 174.600 0.031 0.000 1.039 54 S CA 3.403 61.632 58.200 0.049 0.000 1.042 54 S CB 0.048 63.272 63.200 0.039 0.000 0.915 54 S HN 0.472 8.831 8.310 0.081 0.000 0.439 55 R N -0.730 119.805 120.500 0.058 0.000 2.055 55 R HA -0.151 4.121 4.340 -0.114 0.000 0.228 55 R C 0.649 176.841 176.300 -0.180 0.000 1.143 55 R CA 2.152 58.207 56.100 -0.074 0.000 0.945 55 R CB 0.095 30.354 30.300 -0.069 0.000 0.841 55 R HN -0.180 8.163 8.270 0.123 0.000 0.429 56 F N -2.031 117.910 119.950 -0.016 0.000 2.375 56 F HA 0.300 5.032 4.527 -0.050 -0.235 0.362 56 F C -0.736 175.034 175.800 -0.051 0.000 1.129 56 F CA -1.580 56.398 58.000 -0.038 0.000 1.154 56 F CB -0.083 38.902 39.000 -0.024 0.000 1.205 56 F HN -0.510 8.115 8.300 0.542 0.000 0.513 57 Q N 5.802 125.622 119.800 0.033 0.000 2.563 57 Q HA 0.249 4.613 4.340 0.041 0.000 0.232 57 Q C -1.217 174.751 176.000 -0.054 0.000 1.106 57 Q CA -1.871 53.935 55.803 0.004 0.000 0.913 57 Q CB -0.022 28.707 28.738 -0.015 0.000 1.175 57 Q HN 0.047 8.296 8.270 -0.035 0.000 0.540 58 A N 8.207 130.988 122.820 -0.064 0.000 2.785 58 A HA 0.028 4.235 4.320 -0.395 -0.124 0.294 58 A C -0.338 177.257 177.584 0.018 0.000 1.597 58 A CA -0.122 51.810 52.037 -0.175 0.000 1.283 58 A CB -1.185 17.718 19.000 -0.163 0.000 1.088 58 A HN -0.216 7.936 8.150 0.004 0.000 0.568 59 T N 1.542 116.095 114.554 -0.001 0.000 2.766 59 T HA -0.092 4.299 4.350 0.069 0.000 0.295 59 T C -0.984 173.799 174.700 0.138 0.000 1.024 59 T CA -0.390 61.744 62.100 0.057 0.000 1.018 59 T CB 1.170 70.045 68.868 0.011 0.000 1.002 59 T HN -0.226 7.952 8.240 -0.075 0.018 0.532 60 R N 1.231 121.786 120.500 0.092 0.000 2.621 60 R HA 0.304 4.759 4.340 -0.014 -0.123 0.284 60 R C -0.975 175.288 176.300 -0.062 0.000 0.998 60 R CA -0.747 55.365 56.100 0.020 0.000 0.895 60 R CB 2.812 33.167 30.300 0.091 0.000 1.195 60 R HN 0.022 8.330 8.270 0.062 0.000 0.450 61 Q N 6.957 126.667 119.800 -0.151 0.000 2.397 61 Q HA 0.248 4.548 4.340 -0.067 0.000 0.260 61 Q C -0.104 175.817 176.000 -0.133 0.000 1.002 61 Q CA -0.811 54.929 55.803 -0.104 0.000 0.716 61 Q CB 2.203 30.901 28.738 -0.067 0.000 1.258 61 Q HN 0.784 8.790 8.270 -0.267 0.104 0.477 62 G N 6.133 114.875 108.800 -0.097 0.000 2.952 62 G HA2 -0.473 3.456 3.960 -0.051 0.000 0.346 62 G HA3 -0.473 3.453 3.960 -0.057 0.000 0.346 62 G C -0.373 174.458 174.900 -0.115 0.000 1.191 62 G CA 2.090 47.143 45.100 -0.077 0.000 0.961 62 G HN 0.639 8.886 8.290 -0.072 0.000 0.588 63 R N 1.766 122.204 120.500 -0.103 0.000 2.767 63 R HA 0.156 4.440 4.340 -0.092 0.000 0.377 63 R C -1.644 174.578 176.300 -0.131 0.000 1.151 63 R CA -0.987 55.063 56.100 -0.084 0.000 1.046 63 R CB -0.049 30.259 30.300 0.015 0.000 1.404 63 R HN -0.079 8.144 8.270 -0.077 0.000 0.580 64 K N 0.574 120.797 120.400 -0.296 0.000 2.508 64 K HA 0.527 4.932 4.320 -0.063 -0.123 0.260 64 K C -2.697 173.659 176.600 -0.407 0.000 0.949 64 K CA -0.762 55.398 56.287 -0.211 0.000 0.834 64 K CB 4.093 36.553 32.500 -0.066 0.000 1.365 64 K HN -0.138 7.723 8.250 -0.358 0.175 0.437 65 Y N 0.070 120.456 120.300 0.143 0.000 2.462 65 Y HA 0.292 5.085 4.550 0.207 -0.118 0.346 65 Y C -1.184 174.840 175.900 0.207 0.000 0.976 65 Y CA -1.515 56.736 58.100 0.252 0.000 1.044 65 Y CB 4.105 42.855 38.460 0.483 0.000 1.230 65 Y HN 0.346 8.773 8.280 0.244 0.000 0.455 66 I N 1.525 122.207 120.570 0.187 0.000 2.493 66 I HA 0.461 4.873 4.170 0.028 -0.226 0.279 66 I C -1.671 174.271 176.117 -0.292 0.000 1.045 66 I CA -1.005 60.281 61.300 -0.022 0.000 1.106 66 I CB 2.244 40.235 38.000 -0.015 0.000 1.216 66 I HN 0.117 8.439 8.210 0.186 0.000 0.459 67 L N 8.851 129.660 121.223 -0.689 0.000 2.261 67 L HA 0.363 4.267 4.340 -0.726 0.000 0.289 67 L C -2.159 174.537 176.870 -0.291 0.000 1.059 67 L CA -0.941 53.393 54.840 -0.843 0.000 0.816 67 L CB 1.681 42.705 42.059 -1.725 0.000 1.191 67 L HN -0.162 7.665 8.230 -0.672 0.000 0.431 68 V N 8.090 127.889 119.914 -0.191 0.000 2.498 68 V HA 0.008 4.071 4.120 -0.094 0.000 0.279 68 V C -1.206 174.795 176.094 -0.156 0.000 1.048 68 V CA -1.017 61.208 62.300 -0.125 0.000 0.967 68 V CB 0.684 32.435 31.823 -0.121 0.000 0.988 68 V HN 0.212 8.277 8.190 -0.209 0.000 0.473 69 V N 7.727 127.549 119.914 -0.154 0.000 2.448 69 V HA 0.295 3.983 4.120 -0.720 0.000 0.295 69 V C -1.777 174.124 176.094 -0.322 0.000 1.025 69 V CA -2.084 60.022 62.300 -0.323 0.000 0.859 69 V CB 1.463 33.268 31.823 -0.030 0.000 0.988 69 V HN 0.229 8.365 8.190 -0.090 0.000 0.431 70 R N 6.115 126.318 120.500 -0.494 0.000 2.732 70 R HA 0.214 4.437 4.340 -0.195 0.000 0.278 70 R C -0.713 175.453 176.300 -0.223 0.000 0.976 70 R CA -0.812 55.115 56.100 -0.289 0.000 0.963 70 R CB 1.711 31.859 30.300 -0.253 0.000 1.150 70 R HN 0.259 8.004 8.270 -0.875 0.000 0.478 71 E N -1.912 118.218 120.200 -0.116 0.000 2.271 71 E HA -0.353 3.972 4.350 -0.042 0.000 0.223 71 E C -0.700 175.883 176.600 -0.028 0.000 1.223 71 E CA 0.587 56.951 56.400 -0.059 0.000 0.704 71 E CB -2.016 27.657 29.700 -0.044 0.000 1.194 71 E HN 0.452 8.751 8.360 -0.103 0.000 0.375 72 A N -1.513 121.293 122.820 -0.024 0.000 2.548 72 A HA -0.125 4.222 4.320 0.045 0.000 0.247 72 A C -0.849 176.756 177.584 0.035 0.000 1.067 72 A CA 1.074 53.124 52.037 0.021 0.000 0.757 72 A CB 0.908 19.922 19.000 0.024 0.000 0.996 72 A HN -0.660 7.464 8.150 -0.042 0.000 0.504 73 A N 3.055 125.910 122.820 0.058 0.000 2.322 73 A HA 0.597 4.939 4.320 0.037 0.000 0.327 73 A C -1.088 176.529 177.584 0.055 0.000 1.134 73 A CA -2.718 49.349 52.037 0.051 0.000 0.831 73 A CB 0.846 19.878 19.000 0.055 0.000 1.288 73 A HN -0.092 8.107 8.150 0.082 0.000 0.472 74 P HA -0.023 4.424 4.420 0.044 0.000 0.217 74 P C -0.018 177.309 177.300 0.044 0.000 1.151 74 P CA 1.499 64.624 63.100 0.041 0.000 0.828 74 P CB 0.313 32.032 31.700 0.031 0.000 0.788 75 S N -0.299 115.426 115.700 0.043 0.000 2.354 75 S HA -0.303 4.187 4.470 0.034 0.000 0.219 75 S C 1.072 175.701 174.600 0.049 0.000 1.035 75 S CA 2.347 60.571 58.200 0.041 0.000 1.037 75 S CB 0.228 63.450 63.200 0.038 0.000 0.956 75 S HN -0.349 7.986 8.310 0.042 0.000 0.428 76 D N -0.159 120.280 120.400 0.064 0.000 2.200 76 D HA -0.296 4.381 4.640 0.062 0.000 0.192 76 D C -0.603 175.740 176.300 0.071 0.000 1.008 76 D CA 2.627 56.672 54.000 0.076 0.000 0.872 76 D CB -0.051 40.820 40.800 0.120 0.000 0.923 76 D HN -0.121 8.290 8.370 0.069 0.000 0.447 77 A N -2.673 120.192 122.820 0.075 0.000 2.591 77 A HA -0.310 4.066 4.320 0.094 0.000 0.244 77 A C -0.626 176.991 177.584 0.056 0.000 1.031 77 A CA 1.527 53.609 52.037 0.074 0.000 0.767 77 A CB -0.109 18.931 19.000 0.066 0.000 0.942 77 A HN -0.704 7.479 8.150 0.074 0.011 0.514 78 G N 3.814 112.648 108.800 0.056 0.000 2.838 78 G HA2 0.013 3.995 3.960 0.037 0.000 0.118 78 G HA3 0.013 3.991 3.960 0.030 0.000 0.118 78 G C -2.085 172.836 174.900 0.036 0.000 1.028 78 G CA 0.576 45.699 45.100 0.039 0.000 1.360 78 G HN -0.120 8.212 8.290 0.071 0.000 0.575 79 E N 1.805 122.018 120.200 0.022 0.000 2.307 79 E HA 0.622 5.186 4.350 0.023 -0.199 0.280 79 E C -1.520 175.070 176.600 -0.017 0.000 0.900 79 E CA -1.107 55.299 56.400 0.010 0.000 0.790 79 E CB 2.960 32.663 29.700 0.006 0.000 1.261 79 E HN 0.023 8.393 8.360 0.016 0.000 0.405 80 V N 5.206 125.093 119.914 -0.044 0.000 2.644 80 V HA 0.192 4.356 4.120 -0.085 -0.095 0.295 80 V C -1.298 174.752 176.094 -0.074 0.000 1.053 80 V CA -1.227 61.010 62.300 -0.106 0.000 0.987 80 V CB 1.487 33.129 31.823 -0.303 0.000 1.006 80 V HN 0.229 8.293 8.190 -0.025 0.111 0.472 81 V N 2.825 122.700 119.914 -0.065 0.000 2.841 81 V HA 0.342 4.603 4.120 -0.045 -0.168 0.310 81 V C -1.801 174.256 176.094 -0.062 0.000 1.090 81 V CA -1.819 60.446 62.300 -0.058 0.000 0.930 81 V CB 3.847 35.630 31.823 -0.067 0.000 1.014 81 V HN 0.769 8.924 8.190 -0.059 0.000 0.425 82 F N 6.959 126.736 119.950 -0.288 0.000 2.577 82 F HA 0.457 4.666 4.527 -0.529 0.000 0.344 82 F C -2.139 173.444 175.800 -0.362 0.000 1.145 82 F CA -1.291 56.428 58.000 -0.469 0.000 0.996 82 F CB 2.615 41.204 39.000 -0.685 0.000 1.248 82 F HN -0.146 8.140 8.300 -0.023 0.000 0.447 83 S N 7.807 122.996 115.700 -0.853 0.000 2.549 83 S HA 0.665 5.042 4.470 -0.493 -0.203 0.297 83 S C -2.158 171.899 174.600 -0.904 0.000 1.115 83 S CA -2.060 55.740 58.200 -0.668 0.000 1.059 83 S CB 1.792 64.761 63.200 -0.385 0.000 1.046 83 S HN 0.410 8.243 8.310 -0.794 0.000 0.506 84 V N 4.438 124.003 119.914 -0.581 0.000 2.823 84 V HA 0.375 4.229 4.120 -0.444 0.000 0.296 84 V C -1.884 174.079 176.094 -0.218 0.000 1.250 84 V CA -0.337 61.691 62.300 -0.454 0.000 0.939 84 V CB 3.160 34.680 31.823 -0.505 0.000 1.062 84 V HN 0.247 8.193 8.190 -0.407 0.000 0.433 85 R N 5.632 126.040 120.500 -0.153 0.000 3.722 85 R HA -0.475 3.823 4.340 -0.070 0.000 0.284 85 R C -0.511 175.743 176.300 -0.078 0.000 1.165 85 R CA 1.339 57.390 56.100 -0.081 0.000 0.779 85 R CB -2.437 27.844 30.300 -0.033 0.000 1.179 85 R HN 0.926 9.094 8.270 -0.169 0.000 0.491 86 G N -4.086 104.647 108.800 -0.112 0.000 2.604 86 G HA2 -0.432 3.471 3.960 -0.095 0.000 0.205 86 G HA3 -0.432 3.488 3.960 -0.067 0.000 0.205 86 G C -1.045 173.792 174.900 -0.105 0.000 1.186 86 G CA -0.260 44.784 45.100 -0.093 0.000 0.753 86 G HN -0.058 8.094 8.290 -0.153 0.047 0.526 87 L N 0.749 121.915 121.223 -0.096 0.000 2.498 87 L HA -0.207 4.099 4.340 -0.057 0.000 0.293 87 L C -0.798 175.994 176.870 -0.131 0.000 1.271 87 L CA 1.327 56.117 54.840 -0.083 0.000 0.831 87 L CB -0.040 41.991 42.059 -0.047 0.000 1.091 87 L HN -0.260 7.859 8.230 -0.082 0.061 0.535 88 T N -1.741 112.760 114.554 -0.088 0.000 2.942 88 T HA 0.606 5.105 4.350 -0.162 -0.246 0.327 88 T C -0.668 174.010 174.700 -0.036 0.000 1.360 88 T CA -0.839 61.201 62.100 -0.100 0.000 1.055 88 T CB 2.710 71.517 68.868 -0.101 0.000 1.261 88 T HN -0.097 8.113 8.240 -0.051 0.000 0.485 89 S N 3.448 119.138 115.700 -0.017 0.000 2.745 89 S HA 0.323 4.798 4.470 0.008 0.000 0.306 89 S C -2.028 172.569 174.600 -0.004 0.000 1.137 89 S CA -1.826 56.380 58.200 0.011 0.000 0.900 89 S CB 3.434 66.663 63.200 0.048 0.000 1.176 89 S HN 0.218 8.505 8.310 -0.039 0.000 0.520 90 K N -1.116 119.288 120.400 0.006 0.000 2.532 90 K HA 0.858 5.399 4.320 -0.011 -0.227 0.265 90 K C -1.701 174.913 176.600 0.023 0.000 0.948 90 K CA -0.957 55.332 56.287 0.003 0.000 0.842 90 K CB 4.985 37.486 32.500 0.002 0.000 1.392 90 K HN 0.020 8.281 8.250 0.017 0.000 0.436 91 A N 0.558 123.393 122.820 0.024 0.000 2.557 91 A HA 0.395 4.761 4.320 0.078 0.000 0.292 91 A C -2.504 175.122 177.584 0.071 0.000 1.139 91 A CA -0.534 51.544 52.037 0.069 0.000 0.665 91 A CB 2.895 21.966 19.000 0.119 0.000 1.285 91 A HN 0.382 8.534 8.150 0.004 0.000 0.433 92 S N -1.004 114.767 115.700 0.120 0.000 2.521 92 S HA 0.305 4.965 4.470 0.083 -0.140 0.295 92 S C -1.689 173.017 174.600 0.177 0.000 1.098 92 S CA -0.905 57.362 58.200 0.112 0.000 0.999 92 S CB 2.329 65.579 63.200 0.083 0.000 1.034 92 S HN 0.244 8.647 8.310 0.154 0.000 0.483 93 L N 5.793 127.114 121.223 0.163 0.000 2.333 93 L HA 0.615 5.271 4.340 0.269 -0.155 0.280 93 L C -1.411 175.536 176.870 0.128 0.000 1.004 93 L CA -0.866 54.099 54.840 0.209 0.000 0.820 93 L CB 2.794 44.998 42.059 0.243 0.000 1.247 93 L HN -0.114 8.185 8.230 0.116 0.000 0.416 94 I N 7.158 127.793 120.570 0.107 0.000 2.404 94 I HA 0.199 4.408 4.170 0.065 0.000 0.293 94 I C -1.531 174.621 176.117 0.059 0.000 0.992 94 I CA -0.863 60.479 61.300 0.069 0.000 1.149 94 I CB 2.781 40.811 38.000 0.050 0.000 1.315 94 I HN 0.273 8.552 8.210 0.117 0.000 0.446 95 V N 6.031 125.975 119.914 0.050 0.000 2.398 95 V HA 0.470 4.840 4.120 0.036 -0.228 0.282 95 V C -1.049 175.063 176.094 0.029 0.000 1.014 95 V CA -1.340 60.984 62.300 0.041 0.000 0.838 95 V CB 1.327 33.180 31.823 0.049 0.000 1.018 95 V HN 0.271 8.489 8.190 0.048 0.000 0.432 96 R N 6.974 127.487 120.500 0.021 0.000 2.254 96 R HA 0.214 4.565 4.340 0.018 0.000 0.318 96 R C -0.285 176.023 176.300 0.013 0.000 1.031 96 R CA -2.397 53.713 56.100 0.016 0.000 0.905 96 R CB 0.863 31.170 30.300 0.012 0.000 1.050 96 R HN -0.150 8.131 8.270 0.019 0.000 0.456 97 E N 4.221 124.429 120.200 0.013 0.000 2.568 97 E HA -0.266 4.243 4.350 0.012 -0.152 0.262 97 E C -0.607 175.997 176.600 0.007 0.000 0.961 97 E CA -0.200 56.207 56.400 0.010 0.000 0.945 97 E CB 0.130 29.836 29.700 0.010 0.000 0.924 97 E HN 0.255 8.624 8.360 0.014 0.000 0.467 98 R N 4.485 124.988 120.500 0.005 0.000 2.802 98 R HA -0.373 3.968 4.340 0.001 0.000 0.264 98 R C -0.904 175.398 176.300 0.002 0.000 0.996 98 R CA 1.836 57.937 56.100 0.002 0.000 1.123 98 R CB 0.320 30.620 30.300 0.001 0.000 0.996 98 R HN 0.376 8.650 8.270 0.006 0.000 0.444 99 S N 0.189 115.889 115.700 0.000 0.000 2.656 99 S HA 0.356 4.826 4.470 0.001 0.000 0.273 99 S C -1.817 172.782 174.600 -0.001 0.000 1.168 99 S CA -0.424 57.776 58.200 0.000 0.000 0.817 99 S CB 2.756 65.957 63.200 0.001 0.000 1.146 99 S HN 0.515 8.824 8.310 -0.001 0.000 0.475 100 G N 1.106 109.906 108.800 -0.001 0.000 2.719 100 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.686 100 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.686 100 G C -2.124 172.775 174.900 -0.002 0.000 1.201 100 G CA -0.865 44.234 45.100 -0.002 0.000 0.768 100 G HN -0.001 8.288 8.290 -0.000 0.000 0.629 101 P HA 0.013 4.432 4.420 -0.001 0.000 0.223 101 P C -0.313 176.986 177.300 -0.002 0.000 1.151 101 P CA 0.249 63.348 63.100 -0.002 0.000 0.787 101 P CB 0.423 32.122 31.700 -0.002 0.000 0.788 102 S N 0.596 116.294 115.700 -0.003 0.000 2.569 102 S HA 0.003 4.471 4.470 -0.004 0.000 0.274 102 S C 0.046 174.643 174.600 -0.004 0.000 1.353 102 S CA 1.137 59.334 58.200 -0.004 0.000 1.023 102 S CB 0.667 63.864 63.200 -0.005 0.000 0.876 102 S HN -0.313 7.962 8.310 -0.003 0.033 0.540 103 S N -0.232 115.465 115.700 -0.004 0.000 2.566 103 S HA 0.225 4.693 4.470 -0.004 0.000 0.298 103 S C -0.604 173.992 174.600 -0.006 0.000 1.083 103 S CA -0.715 57.482 58.200 -0.004 0.000 0.978 103 S CB 1.617 64.815 63.200 -0.004 0.000 1.073 103 S HN -0.018 8.290 8.310 -0.005 0.000 0.491 104 G N 0.000 108.796 108.800 -0.006 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 104 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 104 G HN 0.000 8.287 8.290 -0.005 0.000 0.925