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 1vcs_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGEGY EQDFAVLTAE ITSKIARVPR LPPDEKKQMV ANVEKQLEEA DATA SEQUENCE RELLEQMDLE VREIPPQSRG MYSNRMRSYK QEMGKLETDF KRSRIASGPS 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 0.000 174.899 174.900 -0.001 0.000 0.946 1 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 2 S N -0.072 115.627 115.700 -0.002 0.000 2.486 2 S HA 0.403 4.871 4.470 -0.002 0.000 0.184 2 S C -1.171 173.428 174.600 -0.002 0.000 0.774 2 S CA -0.101 58.097 58.200 -0.002 0.000 0.995 2 S CB 0.139 63.337 63.200 -0.002 0.000 1.427 2 S HN 0.505 8.814 8.310 -0.001 0.000 0.398 3 S N 1.135 116.834 115.700 -0.002 0.000 2.547 3 S HA 0.245 4.713 4.470 -0.003 0.000 0.270 3 S C -1.684 172.915 174.600 -0.003 0.000 1.150 3 S CA 0.266 58.465 58.200 -0.002 0.000 0.850 3 S CB 0.896 64.094 63.200 -0.002 0.000 1.118 3 S HN 0.150 8.459 8.310 -0.002 0.000 0.461 4 G N 1.937 110.735 108.800 -0.003 0.000 2.325 4 G HA2 0.504 4.463 3.960 -0.003 0.000 0.297 4 G HA3 0.504 4.462 3.960 -0.004 0.000 0.297 4 G C -2.476 172.421 174.900 -0.005 0.000 1.448 4 G CA -0.555 44.543 45.100 -0.004 0.000 0.838 4 G HN 0.303 8.591 8.290 -0.003 0.000 0.579 5 S N -0.363 115.334 115.700 -0.005 0.000 2.584 5 S HA 0.674 5.139 4.470 -0.008 0.000 0.280 5 S C -1.400 173.195 174.600 -0.009 0.000 1.162 5 S CA -0.165 58.031 58.200 -0.007 0.000 0.951 5 S CB 1.934 65.131 63.200 -0.005 0.000 1.108 5 S HN 0.291 8.598 8.310 -0.005 0.000 0.464 6 S N 3.235 118.927 115.700 -0.014 0.000 2.387 6 S HA 0.106 4.565 4.470 -0.018 0.000 0.211 6 S C -0.966 173.617 174.600 -0.027 0.000 1.055 6 S CA 0.913 59.102 58.200 -0.019 0.000 1.133 6 S CB 0.598 63.788 63.200 -0.016 0.000 1.235 6 S HN 0.195 8.496 8.310 -0.014 0.000 0.425 7 G N 2.910 111.689 108.800 -0.035 0.000 2.737 7 G HA2 0.309 4.241 3.960 -0.046 0.000 0.290 7 G HA3 0.309 4.245 3.960 -0.039 0.000 0.290 7 G C -1.339 173.514 174.900 -0.077 0.000 1.482 7 G CA 0.407 45.479 45.100 -0.047 0.000 1.017 7 G HN 0.009 8.279 8.290 -0.032 0.000 0.529 8 E N 0.261 120.400 120.200 -0.102 0.000 2.250 8 E HA 0.238 4.463 4.350 -0.208 0.000 0.265 8 E C -0.707 175.767 176.600 -0.211 0.000 1.033 8 E CA -0.567 55.726 56.400 -0.179 0.000 0.888 8 E CB 0.923 30.525 29.700 -0.164 0.000 1.151 8 E HN 0.138 8.447 8.360 -0.084 0.000 0.412 9 G N 0.695 109.267 108.800 -0.380 0.000 2.435 9 G HA2 -0.206 3.584 3.960 -0.282 0.000 0.603 9 G HA3 -0.206 3.654 3.960 -0.167 0.000 0.603 9 G C -2.204 172.495 174.900 -0.335 0.000 1.496 9 G CA -0.111 44.805 45.100 -0.307 0.000 0.896 9 G HN 0.076 7.997 8.290 -0.615 0.000 0.657 10 Y N 1.859 122.150 120.300 -0.014 0.000 3.011 10 Y HA 0.107 4.660 4.550 0.005 0.000 0.231 10 Y C 1.164 177.045 175.900 -0.033 0.000 0.983 10 Y CA -0.181 57.910 58.100 -0.014 0.000 1.429 10 Y CB 0.925 39.379 38.460 -0.010 0.000 1.491 10 Y HN -0.297 7.969 8.280 -0.023 0.000 0.444 11 E N 0.774 121.028 120.200 0.090 0.000 2.068 11 E HA -0.506 3.696 4.350 -0.248 0.000 0.207 11 E C 2.356 179.018 176.600 0.103 0.000 1.032 11 E CA 4.256 60.645 56.400 -0.018 0.000 0.839 11 E CB -0.637 29.078 29.700 0.026 0.000 0.758 11 E HN 0.345 8.764 8.360 0.099 0.000 0.457 12 Q N -0.976 118.870 119.800 0.076 0.000 1.978 12 Q HA -0.496 3.893 4.340 0.082 0.000 0.211 12 Q C 1.716 177.766 176.000 0.083 0.000 1.013 12 Q CA 4.357 60.203 55.803 0.070 0.000 0.869 12 Q CB -0.655 28.100 28.738 0.027 0.000 0.953 12 Q HN 0.360 8.654 8.270 0.040 0.000 0.415 13 D N -1.899 118.551 120.400 0.084 0.000 2.156 13 D HA -0.314 4.352 4.640 0.043 0.000 0.190 13 D C 2.093 178.445 176.300 0.086 0.000 0.998 13 D CA 3.130 57.177 54.000 0.078 0.000 0.842 13 D CB -0.631 40.231 40.800 0.103 0.000 0.974 13 D HN -0.122 8.294 8.370 0.077 0.000 0.447 14 F N 1.217 121.144 119.950 -0.038 0.000 2.045 14 F HA -0.639 3.848 4.527 -0.066 0.000 0.297 14 F C 1.290 177.056 175.800 -0.058 0.000 1.114 14 F CA 3.644 61.593 58.000 -0.086 0.000 1.207 14 F CB -0.104 38.773 39.000 -0.206 0.000 0.964 14 F HN -0.124 8.333 8.300 0.262 0.000 0.486 15 A N -0.741 122.206 122.820 0.212 0.000 1.896 15 A HA -0.391 4.057 4.320 0.213 0.000 0.220 15 A C 2.141 179.715 177.584 -0.017 0.000 1.206 15 A CA 3.082 55.211 52.037 0.154 0.000 0.647 15 A CB -0.798 18.341 19.000 0.230 0.000 0.828 15 A HN 0.904 9.123 8.150 0.324 0.126 0.455 16 V N -0.946 118.963 119.914 -0.008 0.000 2.287 16 V HA -0.480 3.628 4.120 -0.021 0.000 0.248 16 V C 2.022 178.059 176.094 -0.094 0.000 1.053 16 V CA 4.281 66.560 62.300 -0.035 0.000 1.027 16 V CB -0.559 31.256 31.823 -0.014 0.000 0.646 16 V HN 0.061 8.201 8.190 0.030 0.068 0.447 17 L N -1.340 119.793 121.223 -0.149 0.000 1.943 17 L HA -0.496 3.757 4.340 -0.144 0.000 0.215 17 L C 1.938 178.649 176.870 -0.266 0.000 1.074 17 L CA 3.981 58.697 54.840 -0.207 0.000 0.759 17 L CB -0.689 41.227 42.059 -0.238 0.000 0.888 17 L HN 0.518 8.480 8.230 -0.132 0.188 0.433 18 T N -1.965 112.318 114.554 -0.451 0.000 2.653 18 T HA -0.604 3.526 4.350 -0.366 0.000 0.267 18 T C 1.787 176.378 174.700 -0.183 0.000 1.037 18 T CA 4.148 66.016 62.100 -0.387 0.000 1.159 18 T CB -0.483 68.072 68.868 -0.522 0.000 0.859 18 T HN 0.384 8.108 8.240 -0.696 0.098 0.449 19 A N 1.786 124.528 122.820 -0.130 0.000 1.828 19 A HA -0.353 3.940 4.320 -0.045 0.000 0.215 19 A C 1.971 179.513 177.584 -0.070 0.000 1.203 19 A CA 3.107 55.105 52.037 -0.066 0.000 0.614 19 A CB -1.008 17.971 19.000 -0.035 0.000 0.844 19 A HN 0.238 8.310 8.150 -0.140 -0.005 0.445 20 E N -0.958 119.196 120.200 -0.077 0.000 2.187 20 E HA -0.335 3.985 4.350 -0.051 0.000 0.199 20 E C 2.682 179.232 176.600 -0.084 0.000 1.004 20 E CA 3.203 59.561 56.400 -0.070 0.000 0.813 20 E CB -0.289 29.369 29.700 -0.070 0.000 0.736 20 E HN 0.049 8.255 8.360 -0.080 0.107 0.468 21 I N -0.128 120.372 120.570 -0.116 0.000 2.141 21 I HA -0.578 3.508 4.170 -0.140 0.000 0.236 21 I C 1.772 177.831 176.117 -0.097 0.000 1.071 21 I CA 4.669 65.887 61.300 -0.136 0.000 1.345 21 I CB -0.084 37.804 38.000 -0.187 0.000 1.066 21 I HN 0.787 8.697 8.210 -0.137 0.218 0.406 22 T N 2.288 116.795 114.554 -0.078 0.000 2.653 22 T HA -0.478 3.860 4.350 -0.021 0.000 0.267 22 T C 2.295 176.983 174.700 -0.021 0.000 1.037 22 T CA 5.144 67.223 62.100 -0.035 0.000 1.159 22 T CB -0.264 68.590 68.868 -0.024 0.000 0.859 22 T HN 0.501 8.564 8.240 -0.095 0.120 0.449 23 S N 1.266 116.950 115.700 -0.028 0.000 2.351 23 S HA -0.366 4.099 4.470 -0.008 0.000 0.220 23 S C 1.765 176.356 174.600 -0.015 0.000 1.035 23 S CA 3.876 62.065 58.200 -0.017 0.000 1.031 23 S CB -0.244 62.944 63.200 -0.021 0.000 0.928 23 S HN 0.079 8.374 8.310 -0.038 -0.008 0.433 24 K N 1.356 121.738 120.400 -0.031 0.000 2.103 24 K HA -0.356 3.954 4.320 -0.017 0.000 0.207 24 K C 2.514 179.111 176.600 -0.005 0.000 1.048 24 K CA 3.029 59.300 56.287 -0.028 0.000 0.930 24 K CB -0.149 32.318 32.500 -0.055 0.000 0.716 24 K HN -0.644 7.522 8.250 -0.046 0.056 0.444 25 I N -3.718 116.850 120.570 -0.004 0.000 2.361 25 I HA -0.385 3.843 4.170 0.096 0.000 0.251 25 I C 0.452 176.604 176.117 0.059 0.000 1.133 25 I CA 2.918 64.252 61.300 0.055 0.000 1.413 25 I CB 0.061 38.100 38.000 0.065 0.000 1.073 25 I HN 0.367 8.343 8.210 -0.028 0.218 0.424 26 A N -4.758 118.081 122.820 0.031 0.000 2.169 26 A HA -0.078 4.263 4.320 0.034 0.000 0.212 26 A C -0.354 177.244 177.584 0.023 0.000 1.153 26 A CA 0.874 52.928 52.037 0.027 0.000 0.756 26 A CB 0.409 19.419 19.000 0.017 0.000 0.813 26 A HN -0.432 7.596 8.150 0.017 0.133 0.471 27 R N -2.953 117.559 120.500 0.021 0.000 2.237 27 R HA 0.028 4.376 4.340 0.014 0.000 0.195 27 R C 2.562 178.877 176.300 0.026 0.000 0.956 27 R CA 1.089 57.200 56.100 0.017 0.000 1.029 27 R CB 0.497 30.802 30.300 0.008 0.000 0.972 27 R HN -0.495 7.651 8.270 0.019 0.135 0.493 28 V N 2.820 122.759 119.914 0.042 0.000 2.252 28 V HA -0.321 3.830 4.120 0.052 0.000 0.249 28 V C -0.855 175.264 176.094 0.041 0.000 1.056 28 V CA 6.140 68.475 62.300 0.058 0.000 1.022 28 V CB -1.911 29.976 31.823 0.107 0.000 0.641 28 V HN 0.078 8.179 8.190 0.048 0.118 0.445 29 P HA 0.009 4.442 4.420 0.021 0.000 0.245 29 P C -1.020 176.291 177.300 0.018 0.000 1.212 29 P CA 0.812 63.927 63.100 0.024 0.000 0.774 29 P CB -0.445 31.268 31.700 0.022 0.000 0.999 30 R N -4.223 116.288 120.500 0.018 0.000 2.600 30 R HA 0.231 4.578 4.340 0.011 0.000 0.392 30 R C -0.798 175.510 176.300 0.012 0.000 1.032 30 R CA -1.013 55.095 56.100 0.013 0.000 1.139 30 R CB 1.254 31.561 30.300 0.011 0.000 1.400 30 R HN -0.059 8.046 8.270 0.022 0.178 0.566 31 L N 0.624 121.856 121.223 0.015 0.000 2.319 31 L HA 0.374 4.721 4.340 0.011 0.000 0.267 31 L C -2.832 174.046 176.870 0.013 0.000 1.011 31 L CA -3.003 51.845 54.840 0.014 0.000 0.818 31 L CB 1.272 43.342 42.059 0.017 0.000 1.316 31 L HN -0.625 7.466 8.230 0.019 0.151 0.432 32 P HA 0.342 4.767 4.420 0.009 0.000 0.276 32 P C -1.642 175.665 177.300 0.012 0.000 1.261 32 P CA -2.158 60.948 63.100 0.009 0.000 0.800 32 P CB -0.408 31.297 31.700 0.007 0.000 1.066 33 P HA 0.013 4.441 4.420 0.013 0.000 0.245 33 P C -0.606 176.701 177.300 0.011 0.000 1.212 33 P CA 1.348 64.454 63.100 0.011 0.000 0.774 33 P CB 0.140 31.845 31.700 0.008 0.000 0.999 34 D N -2.420 117.986 120.400 0.009 0.000 2.379 34 D HA 0.076 4.721 4.640 0.008 0.000 0.218 34 D C 0.984 177.289 176.300 0.009 0.000 1.006 34 D CA 2.080 56.085 54.000 0.008 0.000 0.893 34 D CB 0.252 41.056 40.800 0.006 0.000 1.019 34 D HN 0.113 8.402 8.370 0.009 0.086 0.503 35 E N -1.342 118.864 120.200 0.010 0.000 2.389 35 E HA 0.076 4.431 4.350 0.009 0.000 0.199 35 E C 1.198 177.808 176.600 0.016 0.000 0.978 35 E CA 0.935 57.342 56.400 0.010 0.000 0.912 35 E CB 0.943 30.648 29.700 0.007 0.000 0.907 35 E HN -0.627 7.640 8.360 0.010 0.100 0.494 36 K N 1.095 121.508 120.400 0.021 0.000 1.984 36 K HA -0.407 3.934 4.320 0.036 0.000 0.209 36 K C 1.350 177.975 176.600 0.041 0.000 1.046 36 K CA 4.607 60.914 56.287 0.032 0.000 0.934 36 K CB -0.021 32.497 32.500 0.030 0.000 0.717 36 K HN 0.724 8.870 8.250 0.018 0.115 0.438 37 K N -2.005 118.414 120.400 0.032 0.000 2.071 37 K HA -0.426 3.918 4.320 0.040 0.000 0.217 37 K C 2.786 179.409 176.600 0.039 0.000 1.054 37 K CA 3.715 60.023 56.287 0.034 0.000 0.937 37 K CB -0.407 32.107 32.500 0.023 0.000 0.719 37 K HN 0.076 8.341 8.250 0.025 0.000 0.454 38 Q N -2.842 116.974 119.800 0.027 0.000 2.046 38 Q HA -0.295 4.057 4.340 0.021 0.000 0.200 38 Q C 2.526 178.538 176.000 0.020 0.000 0.975 38 Q CA 2.434 58.249 55.803 0.020 0.000 0.836 38 Q CB -0.269 28.475 28.738 0.010 0.000 0.896 38 Q HN -0.229 8.054 8.270 0.021 0.000 0.428 39 M N 2.290 121.903 119.600 0.022 0.000 2.073 39 M HA -0.380 4.096 4.480 -0.008 0.000 0.258 39 M C 1.931 178.251 176.300 0.034 0.000 1.070 39 M CA 2.623 57.932 55.300 0.015 0.000 1.103 39 M CB -0.569 32.044 32.600 0.022 0.000 1.321 39 M HN 0.380 8.499 8.290 0.023 0.184 0.405 40 V N -3.400 116.577 119.914 0.104 0.000 2.688 40 V HA -0.430 3.917 4.120 0.379 0.000 0.256 40 V C 1.438 177.655 176.094 0.206 0.000 1.084 40 V CA 3.865 66.315 62.300 0.249 0.000 1.103 40 V CB -0.870 31.090 31.823 0.228 0.000 0.688 40 V HN 0.791 8.907 8.190 0.091 0.128 0.480 41 A N -0.990 121.882 122.820 0.086 0.000 1.973 41 A HA 0.022 4.398 4.320 0.093 0.000 0.210 41 A C 1.698 179.270 177.584 -0.020 0.000 1.200 41 A CA 2.128 54.195 52.037 0.051 0.000 0.707 41 A CB 0.410 19.435 19.000 0.042 0.000 0.862 41 A HN -0.029 7.959 8.150 0.061 0.198 0.461 42 N N -0.475 118.203 118.700 -0.036 0.000 2.205 42 N HA -0.262 4.449 4.740 -0.049 0.000 0.186 42 N C 2.033 177.464 175.510 -0.130 0.000 1.015 42 N CA 3.036 56.047 53.050 -0.065 0.000 0.862 42 N CB -0.218 38.237 38.487 -0.053 0.000 0.986 42 N HN 0.374 8.534 8.380 -0.015 0.211 0.429 43 V N -1.615 118.170 119.914 -0.216 0.000 2.591 43 V HA -0.396 3.544 4.120 -0.300 0.000 0.249 43 V C 1.372 177.205 176.094 -0.435 0.000 1.053 43 V CA 4.193 66.252 62.300 -0.402 0.000 1.068 43 V CB -0.396 31.029 31.823 -0.662 0.000 0.689 43 V HN 0.389 8.458 8.190 -0.182 0.012 0.462 44 E N -0.275 119.741 120.200 -0.307 0.000 2.153 44 E HA -0.382 3.866 4.350 -0.170 0.000 0.194 44 E C 2.372 178.921 176.600 -0.085 0.000 0.988 44 E CA 3.768 60.090 56.400 -0.131 0.000 0.811 44 E CB -0.569 29.157 29.700 0.045 0.000 0.746 44 E HN -0.054 8.044 8.360 -0.212 0.136 0.466 45 K N 0.141 120.489 120.400 -0.086 0.000 1.995 45 K HA -0.153 4.145 4.320 -0.036 0.000 0.207 45 K C 2.533 179.088 176.600 -0.075 0.000 1.041 45 K CA 2.608 58.859 56.287 -0.058 0.000 0.942 45 K CB -0.292 32.182 32.500 -0.044 0.000 0.731 45 K HN -0.497 7.579 8.250 -0.099 0.114 0.439 46 Q N -0.801 118.937 119.800 -0.105 0.000 2.248 46 Q HA -0.278 4.011 4.340 -0.085 0.000 0.208 46 Q C 2.941 178.864 176.000 -0.127 0.000 0.984 46 Q CA 2.807 58.541 55.803 -0.114 0.000 0.875 46 Q CB -0.622 28.034 28.738 -0.137 0.000 0.910 46 Q HN -0.494 7.706 8.270 -0.116 0.000 0.433 47 L N -1.462 119.674 121.223 -0.145 0.000 1.993 47 L HA -0.378 3.880 4.340 -0.137 0.000 0.206 47 L C 1.658 178.501 176.870 -0.046 0.000 1.074 47 L CA 2.875 57.643 54.840 -0.119 0.000 0.746 47 L CB -0.131 41.838 42.059 -0.150 0.000 0.896 47 L HN 0.197 8.205 8.230 -0.169 0.121 0.435 48 E N -1.252 118.931 120.200 -0.030 0.000 2.171 48 E HA -0.475 3.883 4.350 0.014 0.000 0.197 48 E C 2.340 178.940 176.600 0.001 0.000 0.997 48 E CA 2.996 59.395 56.400 -0.001 0.000 0.810 48 E CB -0.890 28.812 29.700 0.002 0.000 0.738 48 E HN -0.392 7.942 8.360 -0.042 0.000 0.467 49 E N -1.317 118.874 120.200 -0.014 0.000 2.204 49 E HA -0.244 4.108 4.350 0.002 0.000 0.195 49 E C 1.648 178.261 176.600 0.021 0.000 0.990 49 E CA 2.560 58.958 56.400 -0.004 0.000 0.821 49 E CB -0.153 29.536 29.700 -0.018 0.000 0.750 49 E HN 0.551 8.770 8.360 -0.033 0.122 0.477 50 A N -1.478 121.355 122.820 0.022 0.000 2.044 50 A HA 0.033 4.459 4.320 0.178 0.000 0.213 50 A C 1.571 179.269 177.584 0.191 0.000 1.169 50 A CA 1.869 53.979 52.037 0.121 0.000 0.724 50 A CB -0.073 18.886 19.000 -0.067 0.000 0.840 50 A HN 0.138 8.117 8.150 -0.013 0.163 0.463 51 R N -0.790 119.768 120.500 0.097 0.000 2.091 51 R HA -0.329 4.081 4.340 0.118 0.000 0.238 51 R C 2.419 178.737 176.300 0.030 0.000 1.136 51 R CA 3.510 59.657 56.100 0.077 0.000 0.959 51 R CB -0.054 30.273 30.300 0.045 0.000 0.856 51 R HN 0.268 8.356 8.270 0.052 0.213 0.437 52 E N -1.767 118.439 120.200 0.010 0.000 2.110 52 E HA -0.217 4.113 4.350 -0.034 0.000 0.193 52 E C 1.899 178.448 176.600 -0.085 0.000 0.988 52 E CA 2.468 58.849 56.400 -0.031 0.000 0.804 52 E CB -0.913 28.772 29.700 -0.026 0.000 0.745 52 E HN -0.625 7.747 8.360 0.019 0.000 0.458 53 L N 0.596 121.782 121.223 -0.062 0.000 1.956 53 L HA -0.409 3.763 4.340 -0.280 0.000 0.216 53 L C 2.129 178.844 176.870 -0.258 0.000 1.073 53 L CA 3.272 58.013 54.840 -0.166 0.000 0.762 53 L CB -0.183 41.877 42.059 0.001 0.000 0.889 53 L HN -0.661 7.469 8.230 0.018 0.111 0.433 54 L N -3.877 117.212 121.223 -0.223 0.000 2.137 54 L HA -0.509 3.614 4.340 -0.363 0.000 0.213 54 L C 2.663 179.434 176.870 -0.165 0.000 1.085 54 L CA 3.137 57.831 54.840 -0.243 0.000 0.760 54 L CB -1.196 40.776 42.059 -0.145 0.000 0.893 54 L HN -0.400 7.764 8.230 -0.110 0.000 0.434 55 E N -1.178 118.943 120.200 -0.133 0.000 2.046 55 E HA -0.356 3.939 4.350 -0.092 0.000 0.190 55 E C 2.577 179.086 176.600 -0.153 0.000 0.982 55 E CA 3.283 59.616 56.400 -0.112 0.000 0.800 55 E CB -0.096 29.557 29.700 -0.077 0.000 0.756 55 E HN -0.578 7.576 8.360 -0.114 0.138 0.449 56 Q N -0.750 118.918 119.800 -0.220 0.000 2.079 56 Q HA -0.256 3.968 4.340 -0.194 0.000 0.200 56 Q C 2.719 178.533 176.000 -0.310 0.000 0.974 56 Q CA 2.764 58.392 55.803 -0.291 0.000 0.840 56 Q CB 0.083 28.544 28.738 -0.461 0.000 0.898 56 Q HN 0.271 8.212 8.270 -0.231 0.190 0.430 57 M N -2.267 117.126 119.600 -0.344 0.000 2.117 57 M HA -0.343 4.070 4.480 -0.112 0.000 0.262 57 M C 2.174 178.348 176.300 -0.209 0.000 1.065 57 M CA 4.500 59.684 55.300 -0.194 0.000 1.114 57 M CB 0.058 32.583 32.600 -0.125 0.000 1.361 57 M HN 0.764 8.699 8.290 -0.376 0.129 0.408 58 D N 0.142 120.432 120.400 -0.185 0.000 2.162 58 D HA -0.059 4.460 4.640 -0.201 0.000 0.203 58 D C 2.507 178.719 176.300 -0.147 0.000 0.967 58 D CA 2.440 56.341 54.000 -0.165 0.000 0.840 58 D CB 0.302 41.034 40.800 -0.113 0.000 0.972 58 D HN -0.354 7.804 8.370 -0.179 0.104 0.482 59 L N -3.419 117.726 121.223 -0.130 0.000 2.622 59 L HA -0.134 4.156 4.340 -0.083 0.000 0.233 59 L C 0.923 177.740 176.870 -0.088 0.000 1.156 59 L CA 1.816 56.598 54.840 -0.097 0.000 0.866 59 L CB -0.161 41.849 42.059 -0.083 0.000 0.980 59 L HN -0.018 7.928 8.230 -0.142 0.199 0.448 60 E N -1.827 118.304 120.200 -0.116 0.000 2.279 60 E HA 0.039 4.365 4.350 -0.039 0.000 0.199 60 E C 1.632 178.143 176.600 -0.149 0.000 0.893 60 E CA 1.459 57.813 56.400 -0.077 0.000 0.978 60 E CB 1.126 30.834 29.700 0.012 0.000 0.964 60 E HN -0.891 7.241 8.360 -0.158 0.133 0.486 61 V N 1.196 120.914 119.914 -0.327 0.000 2.636 61 V HA -0.484 3.331 4.120 -0.509 0.000 0.258 61 V C 0.818 176.777 176.094 -0.225 0.000 1.092 61 V CA 3.994 66.013 62.300 -0.469 0.000 1.110 61 V CB -0.199 31.171 31.823 -0.755 0.000 0.685 61 V HN 0.561 8.406 8.190 -0.375 0.119 0.481 62 R N -2.936 117.469 120.500 -0.158 0.000 2.070 62 R HA -0.291 3.992 4.340 -0.095 0.000 0.233 62 R C 1.477 177.738 176.300 -0.066 0.000 1.137 62 R CA 2.588 58.630 56.100 -0.096 0.000 0.945 62 R CB 0.112 30.367 30.300 -0.075 0.000 0.845 62 R HN -0.802 7.332 8.270 -0.161 0.039 0.430 63 E N -2.481 117.686 120.200 -0.054 0.000 2.150 63 E HA -0.213 4.122 4.350 -0.024 0.000 0.193 63 E C 0.928 177.516 176.600 -0.021 0.000 0.985 63 E CA 0.882 57.266 56.400 -0.028 0.000 0.814 63 E CB -0.014 29.677 29.700 -0.014 0.000 0.752 63 E HN -0.408 7.840 8.360 -0.061 0.075 0.466 64 I N 2.991 123.541 120.570 -0.033 0.000 2.880 64 I HA -0.276 3.905 4.170 0.018 0.000 0.296 64 I C -1.541 174.573 176.117 -0.005 0.000 1.220 64 I CA -0.258 61.037 61.300 -0.008 0.000 1.435 64 I CB -0.687 37.303 38.000 -0.018 0.000 1.339 64 I HN -0.563 7.509 8.210 -0.063 0.100 0.583 65 P HA 0.344 4.767 4.420 0.004 0.000 0.276 65 P C -1.609 175.700 177.300 0.015 0.000 1.252 65 P CA -1.975 61.132 63.100 0.012 0.000 0.802 65 P CB -0.299 31.411 31.700 0.017 0.000 1.035 66 P HA -0.019 4.408 4.420 0.012 0.000 0.242 66 P C -0.674 176.638 177.300 0.020 0.000 1.197 66 P CA 1.195 64.302 63.100 0.012 0.000 0.765 66 P CB 0.311 32.015 31.700 0.006 0.000 0.936 67 Q N -3.659 116.155 119.800 0.023 0.000 2.378 67 Q HA 0.060 4.413 4.340 0.022 0.000 0.216 67 Q C 0.285 176.307 176.000 0.036 0.000 0.892 67 Q CA 0.760 56.578 55.803 0.025 0.000 0.931 67 Q CB 0.499 29.249 28.738 0.019 0.000 1.086 67 Q HN -0.189 8.008 8.270 0.022 0.087 0.528 68 S N -0.426 115.303 115.700 0.049 0.000 2.599 68 S HA 0.109 4.616 4.470 0.062 0.000 0.236 68 S C 1.344 176.013 174.600 0.115 0.000 1.077 68 S CA 0.825 59.070 58.200 0.074 0.000 0.906 68 S CB 1.271 64.520 63.200 0.081 0.000 0.804 68 S HN -0.495 7.720 8.310 0.045 0.122 0.497 69 R N 1.047 121.606 120.500 0.098 0.000 2.228 69 R HA -0.323 4.108 4.340 0.151 0.000 0.259 69 R C 0.321 176.708 176.300 0.144 0.000 1.183 69 R CA 2.274 58.440 56.100 0.111 0.000 1.002 69 R CB 0.151 30.470 30.300 0.032 0.000 0.879 69 R HN 0.087 8.282 8.270 0.063 0.112 0.467 70 G N -4.130 104.727 108.800 0.095 0.000 2.469 70 G HA2 -0.262 3.732 3.960 0.058 0.000 0.229 70 G HA3 -0.262 3.730 3.960 0.054 0.000 0.229 70 G C 0.137 175.094 174.900 0.096 0.000 1.222 70 G CA 0.212 45.357 45.100 0.074 0.000 0.861 70 G HN -0.064 8.239 8.290 0.073 0.031 0.538 71 M N 1.855 121.495 119.600 0.066 0.000 2.781 71 M HA -0.614 3.880 4.480 0.023 0.000 0.138 71 M C 0.534 176.896 176.300 0.104 0.000 0.709 71 M CA 3.488 58.818 55.300 0.049 0.000 0.527 71 M CB -1.059 31.552 32.600 0.020 0.000 1.956 71 M HN 0.255 8.573 8.290 0.047 0.000 0.254 72 Y N -0.293 120.020 120.300 0.021 0.000 2.132 72 Y HA -0.504 4.093 4.550 0.079 0.000 0.280 72 Y C 2.279 178.194 175.900 0.025 0.000 1.193 72 Y CA 2.467 60.595 58.100 0.045 0.000 1.157 72 Y CB -0.407 38.082 38.460 0.048 0.000 0.966 72 Y HN 0.363 8.708 8.280 0.228 0.072 0.511 73 S N -1.404 114.417 115.700 0.202 0.000 2.344 73 S HA -0.522 3.988 4.470 0.065 0.000 0.217 73 S C 1.608 176.237 174.600 0.048 0.000 1.033 73 S CA 4.947 63.198 58.200 0.084 0.000 1.017 73 S CB -0.364 62.860 63.200 0.040 0.000 0.941 73 S HN -0.358 8.062 8.310 0.185 0.001 0.430 74 N N 1.006 119.722 118.700 0.026 0.000 2.133 74 N HA -0.343 4.389 4.740 -0.014 0.000 0.193 74 N C 2.305 177.774 175.510 -0.069 0.000 1.012 74 N CA 2.824 55.864 53.050 -0.016 0.000 0.871 74 N CB -0.237 38.238 38.487 -0.020 0.000 1.011 74 N HN 0.216 8.618 8.380 0.037 0.000 0.435 75 R N -0.675 119.775 120.500 -0.083 0.000 2.057 75 R HA -0.259 3.843 4.340 -0.397 0.000 0.229 75 R C 2.404 178.538 176.300 -0.276 0.000 1.136 75 R CA 3.131 59.045 56.100 -0.310 0.000 0.952 75 R CB 0.096 30.224 30.300 -0.287 0.000 0.848 75 R HN 0.247 8.317 8.270 -0.000 0.201 0.430 76 M N -0.328 119.316 119.600 0.073 0.000 2.128 76 M HA -0.509 4.217 4.480 0.410 0.000 0.253 76 M C 2.008 178.353 176.300 0.075 0.000 1.079 76 M CA 4.193 59.601 55.300 0.179 0.000 1.082 76 M CB -0.636 32.029 32.600 0.108 0.000 1.335 76 M HN 0.545 8.748 8.290 0.163 0.184 0.401 77 R N -2.208 118.296 120.500 0.007 0.000 2.066 77 R HA -0.254 4.098 4.340 0.021 0.000 0.232 77 R C 2.575 178.871 176.300 -0.007 0.000 1.131 77 R CA 3.079 59.180 56.100 0.002 0.000 0.955 77 R CB -0.792 29.501 30.300 -0.010 0.000 0.851 77 R HN -0.118 8.148 8.270 -0.006 0.000 0.432 78 S N 0.179 115.828 115.700 -0.086 0.000 2.354 78 S HA -0.256 4.190 4.470 -0.040 0.000 0.219 78 S C 2.353 176.961 174.600 0.014 0.000 1.035 78 S CA 3.740 61.882 58.200 -0.097 0.000 1.037 78 S CB -0.574 62.487 63.200 -0.231 0.000 0.956 78 S HN -0.614 7.526 8.310 -0.141 0.085 0.428 79 Y N 0.196 120.536 120.300 0.067 0.000 2.002 79 Y HA -0.528 4.173 4.550 0.251 0.000 0.268 79 Y C 2.218 178.191 175.900 0.122 0.000 1.177 79 Y CA 2.793 60.958 58.100 0.109 0.000 1.111 79 Y CB -1.079 37.307 38.460 -0.123 0.000 0.952 79 Y HN 0.169 8.201 8.280 -0.413 0.000 0.491 80 K N -1.877 118.661 120.400 0.229 0.000 2.032 80 K HA -0.517 3.893 4.320 0.150 0.000 0.218 80 K C 2.444 179.126 176.600 0.137 0.000 1.054 80 K CA 3.707 60.082 56.287 0.146 0.000 0.941 80 K CB -0.482 32.069 32.500 0.084 0.000 0.720 80 K HN -0.494 7.882 8.250 0.210 0.000 0.449 81 Q N -2.332 117.532 119.800 0.107 0.000 2.029 81 Q HA -0.392 3.990 4.340 0.069 0.000 0.209 81 Q C 2.579 178.643 176.000 0.106 0.000 0.999 81 Q CA 3.173 59.027 55.803 0.084 0.000 0.857 81 Q CB -0.310 28.461 28.738 0.056 0.000 0.926 81 Q HN -0.371 7.953 8.270 0.090 0.000 0.415 82 E N -0.096 120.190 120.200 0.143 0.000 2.017 82 E HA -0.406 4.007 4.350 0.105 0.000 0.193 82 E C 2.324 179.018 176.600 0.156 0.000 0.997 82 E CA 3.075 59.564 56.400 0.149 0.000 0.804 82 E CB -0.220 29.596 29.700 0.193 0.000 0.757 82 E HN -0.005 8.450 8.360 0.159 0.000 0.448 83 M N -0.364 119.378 119.600 0.237 0.000 2.471 83 M HA -0.487 4.097 4.480 0.174 0.000 0.260 83 M C 2.415 178.796 176.300 0.136 0.000 1.065 83 M CA 3.418 58.848 55.300 0.217 0.000 1.075 83 M CB -0.556 32.227 32.600 0.306 0.000 1.258 83 M HN 0.692 9.066 8.290 0.334 0.117 0.457 84 G N -3.662 105.212 108.800 0.124 0.000 2.505 84 G HA2 -0.435 3.579 3.960 0.089 0.000 0.220 84 G HA3 -0.435 3.574 3.960 0.081 0.000 0.220 84 G C 0.832 175.784 174.900 0.086 0.000 1.145 84 G CA 1.968 47.123 45.100 0.093 0.000 0.761 84 G HN 0.212 8.582 8.290 0.133 0.000 0.571 85 K N 1.158 121.609 120.400 0.085 0.000 2.057 85 K HA -0.257 4.102 4.320 0.064 0.000 0.207 85 K C 2.186 178.837 176.600 0.085 0.000 1.049 85 K CA 2.412 58.743 56.287 0.074 0.000 0.931 85 K CB -0.069 32.471 32.500 0.066 0.000 0.714 85 K HN -0.621 7.595 8.250 0.093 0.090 0.440 86 L N -0.849 120.427 121.223 0.087 0.000 2.129 86 L HA -0.407 3.981 4.340 0.081 0.000 0.212 86 L C 2.262 179.225 176.870 0.155 0.000 1.087 86 L CA 3.520 58.411 54.840 0.085 0.000 0.757 86 L CB -0.087 41.990 42.059 0.030 0.000 0.896 86 L HN 0.684 8.761 8.230 0.088 0.206 0.434 87 E N -3.458 116.832 120.200 0.150 0.000 2.347 87 E HA -0.227 4.318 4.350 0.325 0.000 0.196 87 E C 1.853 178.549 176.600 0.159 0.000 1.008 87 E CA 2.642 59.163 56.400 0.203 0.000 0.852 87 E CB -0.194 29.588 29.700 0.138 0.000 0.783 87 E HN -0.365 7.942 8.360 0.116 0.123 0.505 88 T N 1.359 115.980 114.554 0.112 0.000 2.990 88 T HA 0.035 4.399 4.350 0.024 0.000 0.237 88 T C 1.300 176.037 174.700 0.061 0.000 1.009 88 T CA 3.754 65.888 62.100 0.058 0.000 1.195 88 T CB 0.648 69.542 68.868 0.044 0.000 0.885 88 T HN 0.111 8.199 8.240 0.110 0.219 0.424 89 D N 2.315 122.766 120.400 0.085 0.000 2.228 89 D HA -0.324 4.348 4.640 0.053 0.000 0.203 89 D C 1.843 178.227 176.300 0.139 0.000 0.988 89 D CA 3.665 57.715 54.000 0.084 0.000 0.864 89 D CB -0.138 40.709 40.800 0.078 0.000 0.928 89 D HN 0.203 8.527 8.370 0.084 0.097 0.469 90 F N -0.821 119.129 119.950 0.001 0.000 2.146 90 F HA -0.277 4.247 4.527 -0.005 0.000 0.298 90 F C 0.760 176.560 175.800 -0.001 0.000 1.096 90 F CA 1.570 59.569 58.000 -0.002 0.000 1.275 90 F CB -0.029 38.969 39.000 -0.003 0.000 1.008 90 F HN -0.451 7.987 8.300 0.280 0.031 0.480 91 K N -0.667 119.535 120.400 -0.329 0.000 2.228 91 K HA -0.244 3.653 4.320 -0.705 0.000 0.202 91 K C 2.352 178.842 176.600 -0.183 0.000 1.051 91 K CA 2.578 58.601 56.287 -0.440 0.000 0.960 91 K CB -0.271 32.015 32.500 -0.357 0.000 0.743 91 K HN -0.204 7.874 8.250 -0.132 0.092 0.458 92 R N -1.984 118.469 120.500 -0.078 0.000 2.313 92 R HA -0.092 4.219 4.340 -0.049 0.000 0.199 92 R C 0.684 176.978 176.300 -0.011 0.000 0.958 92 R CA 1.657 57.736 56.100 -0.034 0.000 1.047 92 R CB -0.177 30.119 30.300 -0.007 0.000 0.955 92 R HN 0.449 8.475 8.270 -0.042 0.219 0.481 93 S N -1.283 114.417 115.700 -0.001 0.000 2.599 93 S HA 0.029 4.513 4.470 0.024 0.000 0.236 93 S C 0.849 175.459 174.600 0.018 0.000 1.077 93 S CA 2.490 60.709 58.200 0.032 0.000 0.906 93 S CB 1.329 64.583 63.200 0.090 0.000 0.804 93 S HN -0.468 7.628 8.310 -0.024 0.200 0.497 94 R N 1.241 121.731 120.500 -0.016 0.000 2.276 94 R HA -0.119 4.234 4.340 0.021 0.000 0.203 94 R C 0.954 177.227 176.300 -0.044 0.000 1.017 94 R CA 2.227 58.312 56.100 -0.025 0.000 1.010 94 R CB -0.276 29.975 30.300 -0.081 0.000 0.900 94 R HN -0.579 7.652 8.270 -0.065 0.000 0.469 95 I N -6.907 113.630 120.570 -0.055 0.000 3.735 95 I HA 0.139 4.281 4.170 -0.047 0.000 0.310 95 I C -0.714 175.389 176.117 -0.024 0.000 1.270 95 I CA -0.907 60.365 61.300 -0.046 0.000 1.207 95 I CB -0.338 37.628 38.000 -0.055 0.000 1.013 95 I HN -0.781 7.345 8.210 -0.060 0.048 0.452 96 A N 0.541 123.353 122.820 -0.013 0.000 2.309 96 A HA 0.068 4.385 4.320 -0.006 0.000 0.290 96 A C -1.013 176.570 177.584 -0.003 0.000 1.206 96 A CA -0.498 51.536 52.037 -0.004 0.000 0.850 96 A CB 0.545 19.547 19.000 0.003 0.000 1.118 96 A HN -0.662 7.297 8.150 -0.011 0.184 0.523 97 S N 4.813 120.511 115.700 -0.003 0.000 2.694 97 S HA 0.074 4.543 4.470 -0.001 0.000 0.211 97 S C 0.095 174.695 174.600 -0.000 0.000 1.328 97 S CA -0.938 57.261 58.200 -0.002 0.000 1.236 97 S CB -0.968 62.229 63.200 -0.004 0.000 1.121 97 S HN 0.498 8.805 8.310 -0.004 0.000 0.517 98 G N 3.024 111.826 108.800 0.002 0.000 2.348 98 G HA2 -0.123 3.839 3.960 0.004 0.000 0.199 98 G HA3 -0.123 3.838 3.960 0.002 0.000 0.199 98 G C -2.599 172.304 174.900 0.004 0.000 1.235 98 G CA -0.278 44.824 45.100 0.003 0.000 1.264 98 G HN -0.843 7.398 8.290 0.003 0.052 0.543 99 P HA 0.062 4.485 4.420 0.004 0.000 0.216 99 P C -0.344 176.958 177.300 0.003 0.000 1.156 99 P CA 0.039 63.141 63.100 0.004 0.000 0.855 99 P CB 0.581 32.282 31.700 0.003 0.000 0.786 100 S N -2.172 113.529 115.700 0.002 0.000 3.310 100 S HA -0.236 4.234 4.470 0.000 0.000 0.431 100 S C -0.825 173.776 174.600 0.002 0.000 0.807 100 S CA 0.221 58.422 58.200 0.001 0.000 1.358 100 S CB -0.231 62.969 63.200 0.000 0.000 1.027 100 S HN -0.072 8.239 8.310 0.001 0.000 0.666 101 S N 2.741 118.442 115.700 0.002 0.000 2.601 101 S HA 0.068 4.540 4.470 0.003 0.000 0.271 101 S C 0.323 174.924 174.600 0.002 0.000 1.305 101 S CA 0.514 58.715 58.200 0.002 0.000 1.022 101 S CB 0.839 64.040 63.200 0.002 0.000 0.940 101 S HN 0.048 8.359 8.310 0.001 0.000 0.525 102 G N 0.000 108.801 108.800 0.002 0.000 5.446 102 G HA2 0.000 nan 3.960 nan 0.000 0.244 102 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 102 G CA 0.000 45.101 45.100 0.002 0.000 0.502 102 G HN 0.000 8.292 8.290 0.003 0.000 0.925