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 2cug_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGILQ SLSALDFDPY RVLGVSRTAS QADIKKAYKK LAREWHPDKN DATA SEQUENCE KDPGAEDRFI QISKAYEILS NEEKRTNYDH YGSGPSSG 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 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 1.856 117.558 115.700 0.003 0.000 2.380 2 S HA -0.157 4.315 4.470 0.003 0.000 0.229 2 S C 0.026 174.629 174.600 0.004 0.000 1.050 2 S CA 1.700 59.902 58.200 0.003 0.000 1.100 2 S CB 0.371 63.573 63.200 0.003 0.000 0.984 2 S HN 0.012 8.324 8.310 0.003 0.000 0.434 3 S N -2.183 113.520 115.700 0.004 0.000 2.595 3 S HA 0.087 4.560 4.470 0.005 0.000 0.270 3 S C -1.223 173.380 174.600 0.004 0.000 1.145 3 S CA -0.123 58.079 58.200 0.005 0.000 0.825 3 S CB 1.874 65.077 63.200 0.005 0.000 1.107 3 S HN -0.323 7.989 8.310 0.004 0.000 0.461 4 G N 1.972 110.775 108.800 0.005 0.000 1.974 4 G HA2 0.100 4.063 3.960 0.005 0.000 0.303 4 G HA3 0.100 4.063 3.960 0.004 0.000 0.303 4 G C -1.241 173.662 174.900 0.005 0.000 2.080 4 G CA 0.404 45.507 45.100 0.005 0.000 0.896 4 G HN 0.065 8.358 8.290 0.005 0.000 0.514 5 S N 0.224 115.927 115.700 0.005 0.000 2.578 5 S HA 0.289 4.762 4.470 0.005 0.000 0.272 5 S C -1.280 173.324 174.600 0.006 0.000 1.145 5 S CA -0.116 58.087 58.200 0.005 0.000 0.835 5 S CB 1.489 64.692 63.200 0.006 0.000 1.104 5 S HN -0.195 8.118 8.310 0.005 0.000 0.458 6 S N 0.354 116.057 115.700 0.006 0.000 2.556 6 S HA 0.684 5.158 4.470 0.006 0.000 0.271 6 S C -1.649 172.955 174.600 0.006 0.000 1.135 6 S CA -0.480 57.724 58.200 0.006 0.000 0.858 6 S CB 1.432 64.635 63.200 0.005 0.000 1.114 6 S HN 0.431 8.744 8.310 0.005 0.000 0.468 7 G N 4.138 112.941 108.800 0.006 0.000 5.233 7 G HA2 0.102 4.065 3.960 0.006 0.000 0.203 7 G HA3 0.102 4.066 3.960 0.007 0.000 0.203 7 G C -1.930 172.974 174.900 0.006 0.000 0.734 7 G CA 0.516 45.620 45.100 0.006 0.000 0.662 7 G HN 0.108 8.402 8.290 0.006 0.000 0.468 8 I N 2.376 122.950 120.570 0.006 0.000 2.671 8 I HA -0.163 4.011 4.170 0.007 0.000 0.285 8 I C -1.022 175.098 176.117 0.006 0.000 1.148 8 I CA 0.695 61.998 61.300 0.006 0.000 1.386 8 I CB -0.077 37.926 38.000 0.005 0.000 1.406 8 I HN -0.071 8.142 8.210 0.005 0.000 0.540 9 L N 8.179 129.406 121.223 0.007 0.000 2.580 9 L HA 0.292 4.635 4.340 0.006 0.000 0.266 9 L C -0.621 176.254 176.870 0.008 0.000 0.955 9 L CA -0.247 54.596 54.840 0.006 0.000 0.886 9 L CB 1.876 43.938 42.059 0.006 0.000 1.263 9 L HN 0.175 8.409 8.230 0.007 0.000 0.406 10 Q N 3.480 123.284 119.800 0.007 0.000 2.396 10 Q HA 0.255 4.601 4.340 0.010 0.000 0.221 10 Q C -0.845 175.161 176.000 0.010 0.000 1.025 10 Q CA 0.135 55.943 55.803 0.009 0.000 0.946 10 Q CB 1.138 29.880 28.738 0.008 0.000 1.224 10 Q HN 0.202 8.476 8.270 0.006 0.000 0.539 11 S N -0.500 115.208 115.700 0.012 0.000 2.596 11 S HA 0.378 4.856 4.470 0.013 0.000 0.270 11 S C -1.893 172.718 174.600 0.017 0.000 1.155 11 S CA -0.368 57.841 58.200 0.015 0.000 0.827 11 S CB 1.102 64.313 63.200 0.018 0.000 1.130 11 S HN 0.089 8.407 8.310 0.012 0.000 0.467 12 L N -0.809 120.426 121.223 0.021 0.000 2.580 12 L HA 0.471 4.824 4.340 0.021 0.000 0.266 12 L C -1.074 175.814 176.870 0.030 0.000 0.955 12 L CA 0.369 55.222 54.840 0.022 0.000 0.886 12 L CB 1.057 43.126 42.059 0.017 0.000 1.263 12 L HN 0.018 8.261 8.230 0.021 0.000 0.406 13 S N 2.598 118.319 115.700 0.034 0.000 2.610 13 S HA 0.091 4.596 4.470 0.058 0.000 0.273 13 S C 0.148 174.766 174.600 0.030 0.000 1.274 13 S CA -0.612 57.615 58.200 0.045 0.000 1.023 13 S CB 0.946 64.180 63.200 0.055 0.000 0.962 13 S HN -0.207 8.121 8.310 0.030 0.000 0.523 14 A N 3.589 126.433 122.820 0.039 0.000 1.943 14 A HA 0.046 4.363 4.320 -0.005 0.000 0.213 14 A C -0.513 177.039 177.584 -0.053 0.000 1.181 14 A CA 0.756 52.794 52.037 0.001 0.000 0.653 14 A CB 0.740 19.754 19.000 0.024 0.000 0.833 14 A HN 0.750 8.944 8.150 0.073 0.000 0.451 15 L N -4.855 116.334 121.223 -0.056 0.000 2.256 15 L HA 0.604 4.865 4.340 -0.131 0.000 0.261 15 L C -0.574 176.236 176.870 -0.100 0.000 1.022 15 L CA -1.532 53.232 54.840 -0.127 0.000 0.828 15 L CB 1.757 43.682 42.059 -0.224 0.000 1.374 15 L HN -0.678 7.550 8.230 -0.003 0.000 0.436 16 D N -1.344 118.974 120.400 -0.137 0.000 2.192 16 D HA -0.317 4.319 4.640 -0.006 0.000 0.189 16 D C -0.280 176.059 176.300 0.064 0.000 1.007 16 D CA 2.997 56.966 54.000 -0.051 0.000 0.859 16 D CB 0.124 40.886 40.800 -0.063 0.000 0.936 16 D HN 0.181 8.446 8.370 -0.175 0.000 0.447 17 F N -5.564 114.397 119.950 0.018 0.000 2.628 17 F HA 0.160 4.704 4.527 0.027 0.000 0.309 17 F C -1.877 173.960 175.800 0.061 0.000 1.108 17 F CA -1.416 56.600 58.000 0.028 0.000 0.971 17 F CB 1.645 40.651 39.000 0.010 0.000 1.279 17 F HN -0.831 7.176 8.300 -0.491 -0.002 0.441 18 D N 1.785 122.406 120.400 0.368 0.000 2.255 18 D HA 0.384 5.174 4.640 0.249 0.000 0.249 18 D C -0.250 176.282 176.300 0.387 0.000 1.078 18 D CA -2.272 51.910 54.000 0.303 0.000 0.896 18 D CB 1.724 42.651 40.800 0.212 0.000 1.194 18 D HN -0.081 8.483 8.370 0.323 0.000 0.429 19 P HA -0.150 4.427 4.420 0.262 0.000 0.214 19 P C 0.909 178.238 177.300 0.047 0.000 1.162 19 P CA 2.331 65.533 63.100 0.170 0.000 0.874 19 P CB 0.506 32.223 31.700 0.028 0.000 0.784 20 Y N -2.042 118.274 120.300 0.026 0.000 2.165 20 Y HA -0.380 4.173 4.550 0.006 0.000 0.286 20 Y C 2.005 177.910 175.900 0.009 0.000 1.155 20 Y CA 4.792 62.893 58.100 0.001 0.000 1.164 20 Y CB -0.865 37.574 38.460 -0.035 0.000 0.978 20 Y HN 0.056 8.483 8.280 0.244 0.000 0.513 21 R N -2.673 117.936 120.500 0.182 0.000 2.096 21 R HA -0.289 4.103 4.340 0.088 0.000 0.235 21 R C 2.509 178.830 176.300 0.035 0.000 1.127 21 R CA 2.972 59.132 56.100 0.099 0.000 0.968 21 R CB -0.950 29.410 30.300 0.099 0.000 0.861 21 R HN 0.201 8.596 8.270 0.219 0.006 0.440 22 V N 0.528 120.456 119.914 0.022 0.000 2.237 22 V HA -0.438 3.609 4.120 -0.122 0.000 0.245 22 V C 2.049 178.085 176.094 -0.097 0.000 1.046 22 V CA 3.964 66.214 62.300 -0.083 0.000 1.007 22 V CB 0.076 31.813 31.823 -0.144 0.000 0.638 22 V HN -0.603 7.553 8.190 0.083 0.084 0.445 23 L N -3.080 118.109 121.223 -0.057 0.000 2.131 23 L HA -0.295 3.997 4.340 -0.080 0.000 0.210 23 L C 0.897 177.745 176.870 -0.037 0.000 1.092 23 L CA 1.788 56.594 54.840 -0.057 0.000 0.759 23 L CB 0.387 42.414 42.059 -0.052 0.000 0.903 23 L HN -0.083 8.128 8.230 -0.032 0.000 0.435 24 G N -2.495 106.303 108.800 -0.002 0.000 2.288 24 G HA2 -0.286 3.688 3.960 0.023 0.000 0.205 24 G HA3 -0.286 3.675 3.960 0.003 0.000 0.205 24 G C -0.961 173.968 174.900 0.048 0.000 1.071 24 G CA -0.181 44.930 45.100 0.018 0.000 0.788 24 G HN -0.209 7.972 8.290 0.014 0.117 0.491 25 V N -7.075 112.897 119.914 0.097 0.000 3.141 25 V HA 0.492 4.668 4.120 0.093 0.000 0.312 25 V C -2.068 174.160 176.094 0.223 0.000 1.157 25 V CA -3.251 59.134 62.300 0.142 0.000 1.041 25 V CB 2.947 34.854 31.823 0.140 0.000 1.071 25 V HN -0.310 7.845 8.190 0.116 0.105 0.441 26 S N -1.166 114.630 115.700 0.161 0.000 2.759 26 S HA 0.436 4.888 4.470 -0.030 0.000 0.310 26 S C 1.355 175.912 174.600 -0.071 0.000 1.123 26 S CA -1.454 56.758 58.200 0.021 0.000 0.959 26 S CB 3.053 66.243 63.200 -0.017 0.000 1.172 26 S HN 0.281 8.670 8.310 0.132 0.000 0.539 27 R N 0.450 120.767 120.500 -0.305 0.000 2.117 27 R HA -0.276 3.709 4.340 -0.593 0.000 0.243 27 R C 1.250 177.506 176.300 -0.073 0.000 1.143 27 R CA 2.962 58.866 56.100 -0.327 0.000 0.968 27 R CB -0.800 29.331 30.300 -0.281 0.000 0.863 27 R HN 0.651 8.747 8.270 -0.289 0.000 0.444 28 T N 0.038 114.570 114.554 -0.036 0.000 2.897 28 T HA -0.250 4.098 4.350 -0.003 0.000 0.271 28 T C -0.100 174.628 174.700 0.046 0.000 1.084 28 T CA 1.794 63.897 62.100 0.004 0.000 1.123 28 T CB -0.503 68.366 68.868 0.002 0.000 0.865 28 T HN -0.274 7.917 8.240 -0.057 0.015 0.496 29 A N 2.413 125.288 122.820 0.092 0.000 2.492 29 A HA -0.008 4.359 4.320 0.077 0.000 0.254 29 A C -1.245 176.419 177.584 0.133 0.000 1.091 29 A CA 0.711 52.819 52.037 0.119 0.000 0.768 29 A CB 0.517 19.613 19.000 0.161 0.000 1.028 29 A HN -0.304 7.728 8.150 0.095 0.175 0.498 30 S N 2.117 117.868 115.700 0.084 0.000 2.718 30 S HA 0.257 4.782 4.470 0.091 0.000 0.300 30 S C 1.608 176.250 174.600 0.070 0.000 1.117 30 S CA -1.817 56.428 58.200 0.075 0.000 1.002 30 S CB 2.544 65.775 63.200 0.051 0.000 1.092 30 S HN 0.116 8.465 8.310 0.065 0.000 0.542 31 Q N 1.149 120.991 119.800 0.070 0.000 2.268 31 Q HA -0.370 4.044 4.340 0.123 0.000 0.213 31 Q C 2.022 178.072 176.000 0.083 0.000 0.995 31 Q CA 3.740 59.597 55.803 0.090 0.000 0.901 31 Q CB -0.734 28.047 28.738 0.071 0.000 0.921 31 Q HN 0.716 9.024 8.270 0.062 0.000 0.421 32 A N -0.651 122.201 122.820 0.055 0.000 1.832 32 A HA -0.336 4.009 4.320 0.042 0.000 0.214 32 A C 1.812 179.409 177.584 0.021 0.000 1.200 32 A CA 3.632 55.692 52.037 0.038 0.000 0.610 32 A CB -0.924 18.095 19.000 0.031 0.000 0.842 32 A HN 0.110 8.255 8.150 0.051 0.035 0.444 33 D N -0.921 119.494 120.400 0.024 0.000 2.104 33 D HA -0.243 4.402 4.640 0.008 0.000 0.194 33 D C 2.238 178.531 176.300 -0.012 0.000 0.994 33 D CA 2.956 56.965 54.000 0.014 0.000 0.830 33 D CB -0.162 40.658 40.800 0.033 0.000 0.959 33 D HN -0.635 7.755 8.370 0.034 0.000 0.452 34 I N -0.617 119.949 120.570 -0.008 0.000 2.179 34 I HA -0.582 3.542 4.170 -0.076 0.000 0.242 34 I C 1.675 177.647 176.117 -0.243 0.000 1.088 34 I CA 3.819 65.076 61.300 -0.072 0.000 1.357 34 I CB -0.179 37.823 38.000 0.003 0.000 1.051 34 I HN 0.216 8.442 8.210 0.027 0.000 0.409 35 K N -0.172 120.119 120.400 -0.183 0.000 1.987 35 K HA -0.434 3.385 4.320 -0.834 0.000 0.216 35 K C 1.848 178.349 176.600 -0.165 0.000 1.051 35 K CA 3.307 59.430 56.287 -0.273 0.000 0.942 35 K CB -0.453 32.066 32.500 0.032 0.000 0.722 35 K HN -0.181 7.942 8.250 -0.021 0.114 0.444 36 K N -1.596 118.760 120.400 -0.073 0.000 2.074 36 K HA -0.339 3.955 4.320 -0.044 0.000 0.209 36 K C 2.263 178.817 176.600 -0.076 0.000 1.048 36 K CA 3.233 59.488 56.287 -0.054 0.000 0.926 36 K CB -0.172 32.312 32.500 -0.026 0.000 0.713 36 K HN -0.257 7.966 8.250 -0.045 0.000 0.444 37 A N -1.380 121.391 122.820 -0.081 0.000 1.933 37 A HA -0.289 4.008 4.320 -0.039 0.000 0.218 37 A C 1.621 179.150 177.584 -0.092 0.000 1.175 37 A CA 2.818 54.815 52.037 -0.066 0.000 0.628 37 A CB -0.609 18.362 19.000 -0.050 0.000 0.814 37 A HN -0.134 7.959 8.150 -0.083 0.007 0.444 38 Y N 0.332 120.440 120.300 -0.319 0.000 2.092 38 Y HA -0.471 3.925 4.550 -0.256 0.000 0.282 38 Y C 1.537 177.330 175.900 -0.177 0.000 1.126 38 Y CA 2.993 60.880 58.100 -0.356 0.000 1.111 38 Y CB -0.257 37.690 38.460 -0.855 0.000 0.987 38 Y HN 0.126 8.173 8.280 -0.192 0.118 0.489 39 K N -1.310 118.700 120.400 -0.650 0.000 2.074 39 K HA -0.531 3.205 4.320 -0.974 0.000 0.209 39 K C 2.206 178.623 176.600 -0.305 0.000 1.048 39 K CA 3.731 59.664 56.287 -0.590 0.000 0.926 39 K CB -0.366 31.998 32.500 -0.228 0.000 0.713 39 K HN -0.104 7.993 8.250 -0.254 0.000 0.444 40 K N -0.660 119.636 120.400 -0.173 0.000 2.063 40 K HA -0.281 3.999 4.320 -0.067 0.000 0.208 40 K C 2.371 178.973 176.600 0.004 0.000 1.048 40 K CA 3.192 59.438 56.287 -0.069 0.000 0.928 40 K CB -0.146 32.335 32.500 -0.032 0.000 0.713 40 K HN -0.321 7.825 8.250 -0.164 0.006 0.442 41 L N -1.467 119.761 121.223 0.009 0.000 2.109 41 L HA -0.260 4.331 4.340 0.419 0.000 0.207 41 L C 2.023 179.031 176.870 0.230 0.000 1.086 41 L CA 2.627 57.578 54.840 0.186 0.000 0.760 41 L CB -0.086 41.994 42.059 0.035 0.000 0.910 41 L HN -0.407 7.691 8.230 -0.079 0.085 0.437 42 A N -0.559 122.261 122.820 -0.000 0.000 1.930 42 A HA -0.316 4.279 4.320 0.458 0.000 0.217 42 A C 1.713 179.436 177.584 0.232 0.000 1.175 42 A CA 3.166 55.309 52.037 0.177 0.000 0.627 42 A CB -0.663 18.242 19.000 -0.157 0.000 0.815 42 A HN 0.600 8.436 8.150 -0.225 0.179 0.443 43 R N -3.686 116.813 120.500 -0.002 0.000 2.073 43 R HA -0.260 3.931 4.340 -0.248 0.000 0.229 43 R C 3.142 179.458 176.300 0.026 0.000 1.120 43 R CA 2.883 58.933 56.100 -0.083 0.000 0.967 43 R CB 0.042 30.267 30.300 -0.125 0.000 0.862 43 R HN 0.121 8.242 8.270 -0.072 0.106 0.436 44 E N -0.751 119.479 120.200 0.051 0.000 2.028 44 E HA -0.176 4.127 4.350 -0.078 0.000 0.191 44 E C 1.345 177.909 176.600 -0.060 0.000 0.988 44 E CA 2.451 58.828 56.400 -0.038 0.000 0.799 44 E CB 0.125 29.779 29.700 -0.077 0.000 0.755 44 E HN -0.362 8.041 8.360 0.071 0.000 0.447 45 W N -3.789 117.557 121.300 0.076 0.000 3.377 45 W HA -0.006 4.689 4.660 0.058 0.000 0.277 45 W C -1.052 175.551 176.519 0.139 0.000 1.311 45 W CA -0.562 56.842 57.345 0.099 0.000 1.703 45 W CB -0.441 29.084 29.460 0.108 0.000 1.095 45 W HN -0.318 8.034 8.180 0.473 0.112 0.715 46 H N 1.832 120.985 119.070 0.138 0.000 3.001 46 H HA -0.024 4.447 4.556 -0.158 -0.010 0.334 46 H C -0.087 175.160 175.328 -0.134 0.000 1.034 46 H CA 0.487 56.498 56.048 -0.062 0.000 1.420 46 H CB 2.044 31.757 29.762 -0.082 0.000 1.405 46 H HN -1.116 7.116 8.280 0.296 0.226 0.593 47 P HA -0.100 4.200 4.420 -0.200 0.000 0.226 47 P C -0.320 176.787 177.300 -0.322 0.000 1.153 47 P CA 1.540 64.404 63.100 -0.394 0.000 0.777 47 P CB 0.195 31.600 31.700 -0.492 0.000 0.794 48 D N -2.009 118.147 120.400 -0.406 0.000 2.123 48 D HA -0.234 4.303 4.640 -0.172 0.000 0.196 48 D C 1.187 177.448 176.300 -0.065 0.000 0.992 48 D CA 2.713 56.619 54.000 -0.157 0.000 0.833 48 D CB 0.193 41.026 40.800 0.055 0.000 0.954 48 D HN -0.509 7.351 8.370 -0.764 0.052 0.455 49 K N -2.870 117.508 120.400 -0.036 0.000 2.276 49 K HA -0.036 4.265 4.320 -0.032 0.000 0.198 49 K C 0.558 177.127 176.600 -0.053 0.000 1.052 49 K CA -0.003 56.264 56.287 -0.034 0.000 0.984 49 K CB 1.198 33.685 32.500 -0.022 0.000 0.836 49 K HN -0.681 7.558 8.250 -0.017 0.000 0.490 50 N N 1.063 119.726 118.700 -0.061 0.000 2.452 50 N HA -0.094 4.612 4.740 -0.058 0.000 0.266 50 N C -0.245 175.236 175.510 -0.049 0.000 1.175 50 N CA 0.635 53.653 53.050 -0.052 0.000 0.945 50 N CB 0.173 38.645 38.487 -0.024 0.000 1.063 50 N HN -0.438 7.903 8.380 -0.066 0.000 0.472 51 K N 3.539 123.916 120.400 -0.038 0.000 2.387 51 K HA 0.079 4.378 4.320 -0.036 0.000 0.197 51 K C -0.558 176.031 176.600 -0.017 0.000 1.127 51 K CA 0.197 56.465 56.287 -0.031 0.000 0.950 51 K CB 0.915 33.398 32.500 -0.030 0.000 1.017 51 K HN 0.176 8.403 8.250 -0.039 0.000 0.519 52 D N 2.692 123.086 120.400 -0.011 0.000 2.472 52 D HA 0.038 4.678 4.640 -0.000 0.000 0.237 52 D C -1.344 174.965 176.300 0.015 0.000 1.141 52 D CA 0.425 54.427 54.000 0.003 0.000 0.875 52 D CB 0.398 41.202 40.800 0.008 0.000 1.192 52 D HN -0.195 8.164 8.370 -0.018 0.000 0.450 53 P HA -0.131 4.298 4.420 0.016 0.000 0.270 53 P C 0.084 177.405 177.300 0.037 0.000 1.242 53 P CA 0.268 63.380 63.100 0.021 0.000 0.768 53 P CB -0.529 31.180 31.700 0.015 0.000 0.820 54 G N 5.151 113.977 108.800 0.044 0.000 2.699 54 G HA2 -0.277 3.711 3.960 0.046 0.000 0.198 54 G HA3 -0.277 3.722 3.960 0.064 0.000 0.198 54 G C 0.305 175.260 174.900 0.092 0.000 1.033 54 G CA 0.231 45.367 45.100 0.059 0.000 0.728 54 G HN 0.412 8.724 8.290 0.036 0.000 0.484 55 A N 2.388 125.279 122.820 0.118 0.000 1.881 55 A HA -0.477 4.025 4.320 0.304 0.000 0.219 55 A C 1.232 178.918 177.584 0.169 0.000 1.215 55 A CA 3.137 55.287 52.037 0.189 0.000 0.648 55 A CB -0.534 18.546 19.000 0.133 0.000 0.832 55 A HN -0.444 7.761 8.150 0.092 0.000 0.455 56 E N -2.232 118.025 120.200 0.095 0.000 2.055 56 E HA -0.524 3.880 4.350 0.090 0.000 0.209 56 E C 1.802 178.493 176.600 0.151 0.000 1.036 56 E CA 4.227 60.686 56.400 0.099 0.000 0.849 56 E CB -0.901 28.824 29.700 0.041 0.000 0.767 56 E HN 0.307 8.702 8.360 0.058 0.000 0.461 57 D N -1.741 118.711 120.400 0.086 0.000 2.204 57 D HA -0.417 4.249 4.640 0.043 0.000 0.189 57 D C 2.491 178.801 176.300 0.017 0.000 1.006 57 D CA 3.484 57.511 54.000 0.045 0.000 0.855 57 D CB -0.094 40.717 40.800 0.018 0.000 0.946 57 D HN -0.437 7.974 8.370 0.069 0.000 0.448 58 R N -1.314 119.191 120.500 0.008 0.000 2.094 58 R HA -0.351 3.876 4.340 -0.189 0.000 0.239 58 R C 2.194 178.464 176.300 -0.050 0.000 1.137 58 R CA 2.670 58.708 56.100 -0.102 0.000 0.943 58 R CB -0.575 29.614 30.300 -0.184 0.000 0.850 58 R HN -0.712 7.585 8.270 0.044 0.000 0.433 59 F N 0.336 120.270 119.950 -0.028 0.000 2.043 59 F HA -0.456 4.086 4.527 0.026 0.000 0.297 59 F C 1.484 177.290 175.800 0.009 0.000 1.121 59 F CA 3.871 61.884 58.000 0.022 0.000 1.199 59 F CB -0.120 38.920 39.000 0.066 0.000 0.968 59 F HN -0.590 7.886 8.300 0.292 0.000 0.478 60 I N -1.612 119.017 120.570 0.099 0.000 2.181 60 I HA -0.752 3.393 4.170 -0.042 0.000 0.247 60 I C 2.163 178.184 176.117 -0.161 0.000 1.081 60 I CA 4.282 65.569 61.300 -0.022 0.000 1.340 60 I CB -0.560 37.485 38.000 0.075 0.000 1.036 60 I HN 0.206 8.610 8.210 0.324 0.000 0.417 61 Q N -0.987 118.698 119.800 -0.191 0.000 1.994 61 Q HA -0.298 3.860 4.340 -0.304 0.000 0.198 61 Q C 2.545 178.377 176.000 -0.280 0.000 0.976 61 Q CA 3.208 58.827 55.803 -0.305 0.000 0.828 61 Q CB 0.296 28.791 28.738 -0.406 0.000 0.894 61 Q HN -0.624 7.461 8.270 -0.144 0.099 0.432 62 I N 0.478 120.891 120.570 -0.262 0.000 2.143 62 I HA -0.651 3.420 4.170 -0.165 0.000 0.245 62 I C 2.173 178.253 176.117 -0.061 0.000 1.068 62 I CA 4.636 65.829 61.300 -0.179 0.000 1.326 62 I CB -0.299 37.590 38.000 -0.184 0.000 1.028 62 I HN 0.509 8.560 8.210 -0.265 0.000 0.412 63 S N -1.746 113.850 115.700 -0.174 0.000 2.368 63 S HA -0.310 4.327 4.470 0.279 0.000 0.225 63 S C 1.775 176.357 174.600 -0.031 0.000 1.030 63 S CA 3.977 62.154 58.200 -0.037 0.000 0.999 63 S CB -0.196 62.849 63.200 -0.258 0.000 0.844 63 S HN 0.098 8.172 8.310 -0.383 0.006 0.459 64 K N 0.898 121.270 120.400 -0.047 0.000 2.026 64 K HA -0.288 4.048 4.320 0.027 0.000 0.208 64 K C 2.103 178.765 176.600 0.102 0.000 1.048 64 K CA 2.634 58.948 56.287 0.045 0.000 0.929 64 K CB -0.369 32.207 32.500 0.127 0.000 0.713 64 K HN -0.563 7.528 8.250 -0.110 0.093 0.439 65 A N -0.601 122.273 122.820 0.090 0.000 1.892 65 A HA -0.342 4.158 4.320 0.299 0.000 0.218 65 A C 1.607 179.232 177.584 0.069 0.000 1.188 65 A CA 3.194 55.311 52.037 0.134 0.000 0.631 65 A CB -0.677 18.347 19.000 0.039 0.000 0.822 65 A HN 0.337 8.477 8.150 -0.016 0.000 0.447 66 Y N -1.192 119.025 120.300 -0.138 0.000 2.200 66 Y HA -0.380 4.029 4.550 -0.235 0.000 0.290 66 Y C 2.027 177.777 175.900 -0.250 0.000 1.137 66 Y CA 1.004 58.949 58.100 -0.259 0.000 1.163 66 Y CB -0.033 38.126 38.460 -0.502 0.000 0.988 66 Y HN -0.605 7.745 8.280 0.118 0.000 0.518 67 E N -0.298 119.744 120.200 -0.262 0.000 2.164 67 E HA -0.475 3.631 4.350 -0.407 0.000 0.206 67 E C 2.633 179.088 176.600 -0.243 0.000 1.032 67 E CA 3.236 59.467 56.400 -0.283 0.000 0.832 67 E CB -0.314 29.312 29.700 -0.125 0.000 0.742 67 E HN -0.106 8.176 8.360 -0.130 0.000 0.460 68 I N -1.481 119.007 120.570 -0.137 0.000 2.110 68 I HA -0.510 3.625 4.170 -0.059 0.000 0.236 68 I C 1.539 177.578 176.117 -0.130 0.000 1.068 68 I CA 3.639 64.894 61.300 -0.076 0.000 1.333 68 I CB 0.107 38.122 38.000 0.026 0.000 1.054 68 I HN -0.780 7.368 8.210 -0.082 0.013 0.402 69 L N -2.941 118.181 121.223 -0.168 0.000 1.961 69 L HA -0.514 3.755 4.340 -0.118 0.000 0.210 69 L C 2.485 179.191 176.870 -0.274 0.000 1.072 69 L CA 3.093 57.824 54.840 -0.182 0.000 0.749 69 L CB -0.430 41.511 42.059 -0.197 0.000 0.889 69 L HN -0.900 7.241 8.230 -0.148 0.000 0.432 70 S N -2.111 113.216 115.700 -0.622 0.000 2.406 70 S HA -0.416 3.679 4.470 -0.625 0.000 0.242 70 S C 0.736 175.078 174.600 -0.430 0.000 1.079 70 S CA 2.853 60.507 58.200 -0.910 0.000 1.133 70 S CB -0.060 61.919 63.200 -2.035 0.000 1.005 70 S HN 0.054 7.835 8.310 -0.727 0.093 0.443 71 N N 1.057 119.547 118.700 -0.351 0.000 2.497 71 N HA -0.037 4.594 4.740 -0.182 0.000 0.268 71 N C 0.563 176.000 175.510 -0.122 0.000 1.171 71 N CA 0.705 53.638 53.050 -0.196 0.000 0.948 71 N CB 0.809 39.203 38.487 -0.155 0.000 1.069 71 N HN -0.726 7.411 8.380 -0.405 -0.000 0.460 72 E N 4.815 124.964 120.200 -0.085 0.000 2.028 72 E HA -0.468 3.849 4.350 -0.054 0.000 0.191 72 E C 1.994 178.572 176.600 -0.037 0.000 0.988 72 E CA 4.514 60.882 56.400 -0.053 0.000 0.799 72 E CB 0.254 29.931 29.700 -0.038 0.000 0.755 72 E HN 0.639 8.948 8.360 -0.085 0.000 0.447 73 E N -0.934 119.249 120.200 -0.028 0.000 2.038 73 E HA -0.318 4.033 4.350 0.002 0.000 0.195 73 E C 2.344 178.949 176.600 0.007 0.000 1.000 73 E CA 3.386 59.783 56.400 -0.006 0.000 0.803 73 E CB -0.708 28.991 29.700 -0.003 0.000 0.750 73 E HN 0.287 8.625 8.360 -0.036 0.000 0.448 74 K N -1.687 118.708 120.400 -0.007 0.000 2.026 74 K HA -0.333 4.009 4.320 0.037 0.000 0.208 74 K C 2.419 179.049 176.600 0.050 0.000 1.048 74 K CA 3.438 59.734 56.287 0.015 0.000 0.929 74 K CB -0.346 32.139 32.500 -0.023 0.000 0.713 74 K HN 0.014 8.245 8.250 -0.031 0.000 0.439 75 R N -1.198 119.306 120.500 0.008 0.000 2.082 75 R HA -0.462 3.912 4.340 0.056 0.000 0.234 75 R C 2.104 178.429 176.300 0.042 0.000 1.136 75 R CA 4.077 60.191 56.100 0.025 0.000 0.935 75 R CB -0.175 30.110 30.300 -0.025 0.000 0.842 75 R HN 0.130 8.272 8.270 -0.033 0.109 0.430 76 T N 1.301 115.839 114.554 -0.026 0.000 2.597 76 T HA -0.503 3.745 4.350 -0.170 0.000 0.267 76 T C 2.143 176.764 174.700 -0.132 0.000 1.053 76 T CA 5.065 67.083 62.100 -0.137 0.000 1.165 76 T CB -0.614 68.155 68.868 -0.165 0.000 0.863 76 T HN 0.084 8.306 8.240 -0.029 0.000 0.427 77 N N 2.451 121.169 118.700 0.031 0.000 2.064 77 N HA -0.381 4.482 4.740 0.204 0.000 0.200 77 N C 1.839 177.533 175.510 0.307 0.000 1.028 77 N CA 3.322 56.481 53.050 0.182 0.000 0.880 77 N CB -0.324 38.299 38.487 0.228 0.000 1.062 77 N HN -0.468 7.935 8.380 0.039 0.000 0.454 78 Y N -0.277 120.129 120.300 0.176 0.000 2.040 78 Y HA -0.516 4.199 4.550 0.274 0.000 0.275 78 Y C 1.547 177.542 175.900 0.158 0.000 1.171 78 Y CA 3.630 61.843 58.100 0.190 0.000 1.123 78 Y CB -0.350 38.170 38.460 0.099 0.000 0.963 78 Y HN -0.558 7.911 8.280 0.315 0.000 0.493 79 D N -2.678 117.897 120.400 0.291 0.000 2.106 79 D HA -0.402 4.344 4.640 0.177 0.000 0.191 79 D C 2.987 179.362 176.300 0.125 0.000 0.997 79 D CA 3.162 57.242 54.000 0.134 0.000 0.834 79 D CB -0.291 40.491 40.800 -0.031 0.000 0.956 79 D HN -0.381 8.122 8.370 0.221 0.000 0.448 80 H N 0.220 119.316 119.070 0.044 0.000 2.321 80 H HA -0.392 4.123 4.556 -0.068 0.000 0.295 80 H C 2.613 177.867 175.328 -0.124 0.000 1.102 80 H CA 2.573 58.561 56.048 -0.099 0.000 1.266 80 H CB 0.307 29.922 29.762 -0.245 0.000 1.363 80 H HN -0.240 7.972 8.280 -0.114 0.000 0.492 81 Y N -4.780 115.611 120.300 0.152 0.000 2.439 81 Y HA -0.231 4.346 4.550 0.044 0.000 0.292 81 Y C 0.134 176.076 175.900 0.071 0.000 1.130 81 Y CA 1.284 59.419 58.100 0.058 0.000 1.254 81 Y CB 0.115 38.550 38.460 -0.042 0.000 1.000 81 Y HN -0.519 7.808 8.280 0.219 0.085 0.554 82 G N -2.678 106.275 108.800 0.255 0.000 2.305 82 G HA2 -0.421 3.678 3.960 0.190 0.000 0.287 82 G HA3 -0.421 3.621 3.960 0.137 0.000 0.287 82 G C 0.049 175.070 174.900 0.201 0.000 1.036 82 G CA 0.709 45.926 45.100 0.195 0.000 0.887 82 G HN -0.380 7.892 8.290 0.277 0.185 0.505 83 S N -2.055 113.814 115.700 0.283 0.000 3.682 83 S HA -0.432 4.165 4.470 0.212 0.000 0.354 83 S C -0.843 173.816 174.600 0.098 0.000 1.034 83 S CA 1.061 59.398 58.200 0.228 0.000 1.084 83 S CB -0.918 62.431 63.200 0.248 0.000 0.903 83 S HN -0.048 8.471 8.310 0.369 0.012 0.470 84 G N -0.799 108.050 108.800 0.082 0.000 3.108 84 G HA2 0.426 4.408 3.960 0.037 0.000 0.268 84 G HA3 0.426 4.434 3.960 0.080 0.000 0.268 84 G C -3.174 171.731 174.900 0.008 0.000 1.361 84 G CA -1.347 43.786 45.100 0.054 0.000 1.047 84 G HN -0.838 7.434 8.290 0.123 0.092 0.540 85 P HA 0.119 4.503 4.420 -0.059 0.000 0.271 85 P C -0.632 176.677 177.300 0.015 0.000 1.220 85 P CA -0.506 62.585 63.100 -0.015 0.000 0.768 85 P CB 0.957 32.657 31.700 0.000 0.000 0.848 86 S N 1.993 117.645 115.700 -0.079 0.000 2.562 86 S HA -0.084 4.418 4.470 0.053 0.000 0.281 86 S C 0.663 175.302 174.600 0.065 0.000 1.333 86 S CA -0.095 58.074 58.200 -0.053 0.000 1.052 86 S CB 1.252 64.310 63.200 -0.237 0.000 0.884 86 S HN -0.020 8.209 8.310 -0.135 0.000 0.506 87 S N 4.442 120.245 115.700 0.173 0.000 2.368 87 S HA -0.203 4.309 4.470 0.070 0.000 0.226 87 S C 0.599 175.223 174.600 0.041 0.000 1.044 87 S CA 1.991 60.246 58.200 0.092 0.000 1.062 87 S CB 0.233 63.486 63.200 0.088 0.000 0.931 87 S HN 0.282 8.813 8.310 0.369 0.000 0.440 88 G N 0.000 108.820 108.800 0.033 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.964 3.960 0.006 0.000 0.244 88 G CA 0.000 45.103 45.100 0.005 0.000 0.502 88 G HN 0.000 8.323 8.290 0.055 0.000 0.925