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 1wex_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSHH KVSVSPVVHV RGLCESVVEA DLVEALEKFG TICYVMMMPF DATA SEQUENCE KRQALVEFEN IDSAKECVTF AADVPVYIAG QQAFFNYSTS KRITRPGNSG 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 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.906 174.900 0.010 0.000 0.946 1 G CA 0.000 45.105 45.100 0.009 0.000 0.502 2 S N -1.301 114.403 115.700 0.006 0.000 4.738 2 S HA 0.144 4.619 4.470 0.008 0.000 0.176 2 S C -1.279 173.321 174.600 -0.001 0.000 1.108 2 S CA 0.414 58.616 58.200 0.004 0.000 1.277 2 S CB 1.003 64.205 63.200 0.004 0.000 1.680 2 S HN -0.043 8.270 8.310 0.004 0.000 0.502 3 S N 2.115 117.814 115.700 -0.001 0.000 3.590 3 S HA -0.189 4.280 4.470 -0.002 0.000 0.527 3 S C 0.998 175.595 174.600 -0.005 0.000 0.745 3 S CA 0.275 58.473 58.200 -0.003 0.000 1.392 3 S CB -0.068 63.130 63.200 -0.003 0.000 0.906 3 S HN -0.095 8.215 8.310 0.000 0.000 0.760 4 G N 5.773 114.570 108.800 -0.004 0.000 5.266 4 G HA2 -0.309 3.648 3.960 -0.005 0.000 0.262 4 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.262 4 G C -0.584 174.312 174.900 -0.007 0.000 1.359 4 G CA 0.345 45.441 45.100 -0.006 0.000 0.955 4 G HN 0.340 8.629 8.290 -0.003 0.000 0.754 5 S N 1.018 116.712 115.700 -0.010 0.000 2.666 5 S HA 0.035 4.499 4.470 -0.010 0.000 0.165 5 S C -1.790 172.798 174.600 -0.021 0.000 0.865 5 S CA 0.051 58.243 58.200 -0.014 0.000 1.038 5 S CB 1.121 64.312 63.200 -0.016 0.000 1.507 5 S HN -0.046 8.223 8.310 -0.011 0.035 0.422 6 S N 5.647 121.337 115.700 -0.018 0.000 2.673 6 S HA -0.134 4.321 4.470 -0.026 0.000 0.308 6 S C 0.866 175.436 174.600 -0.050 0.000 1.246 6 S CA 0.992 59.175 58.200 -0.028 0.000 1.077 6 S CB 0.731 63.920 63.200 -0.019 0.000 0.814 6 S HN -0.435 7.868 8.310 -0.010 0.000 0.503 7 G N 5.195 113.961 108.800 -0.056 0.000 2.803 7 G HA2 0.064 3.976 3.960 -0.081 0.000 0.177 7 G HA3 0.064 3.991 3.960 -0.055 0.000 0.177 7 G C -1.183 173.649 174.900 -0.114 0.000 1.629 7 G CA -0.414 44.641 45.100 -0.074 0.000 1.077 7 G HN 0.129 8.392 8.290 -0.044 0.000 0.556 8 S N -2.501 113.143 115.700 -0.093 0.000 3.465 8 S HA -0.285 4.159 4.470 -0.043 0.000 0.849 8 S C -1.348 173.154 174.600 -0.163 0.000 1.200 8 S CA 0.155 58.294 58.200 -0.101 0.000 0.947 8 S CB 0.551 63.671 63.200 -0.132 0.000 0.609 8 S HN -0.065 8.210 8.310 -0.059 0.000 0.300 9 H N 2.239 121.232 119.070 -0.127 0.000 2.529 9 H HA 0.371 4.884 4.556 -0.071 0.000 0.348 9 H C -0.102 175.139 175.328 -0.145 0.000 1.152 9 H CA -0.209 55.782 56.048 -0.095 0.000 1.202 9 H CB 1.283 31.026 29.762 -0.032 0.000 1.562 9 H HN 0.114 8.422 8.280 0.047 0.000 0.515 10 H N 1.197 120.360 119.070 0.156 0.000 2.505 10 H HA 0.062 4.658 4.556 0.067 0.000 0.358 10 H C -0.011 175.380 175.328 0.106 0.000 1.304 10 H CA 0.114 56.220 56.048 0.097 0.000 1.393 10 H CB 1.017 30.812 29.762 0.056 0.000 1.591 10 H HN 0.120 8.576 8.280 0.295 0.000 0.595 11 K N -1.585 118.952 120.400 0.227 0.000 2.985 11 K HA -0.261 4.131 4.320 0.119 0.000 0.599 11 K C -1.478 175.180 176.600 0.096 0.000 2.574 11 K CA 0.447 56.814 56.287 0.133 0.000 1.987 11 K CB 0.117 32.682 32.500 0.109 0.000 2.747 11 K HN 0.161 8.572 8.250 0.268 0.000 0.148 12 V N 1.215 121.179 119.914 0.083 0.000 2.806 12 V HA 0.035 4.194 4.120 0.065 0.000 0.239 12 V C -0.343 175.774 176.094 0.038 0.000 1.113 12 V CA 0.520 62.867 62.300 0.079 0.000 1.137 12 V CB 0.583 32.479 31.823 0.122 0.000 0.865 12 V HN 0.162 8.405 8.190 0.088 0.000 0.482 13 S N -1.785 113.939 115.700 0.041 0.000 3.716 13 S HA -0.246 4.223 4.470 -0.001 0.000 0.741 13 S C -0.774 173.685 174.600 -0.235 0.000 1.683 13 S CA 0.598 58.771 58.200 -0.046 0.000 1.667 13 S CB 0.413 63.568 63.200 -0.075 0.000 0.373 13 S HN -0.480 7.877 8.310 0.077 0.000 0.933 14 V N 0.472 120.082 119.914 -0.506 0.000 3.209 14 V HA -0.165 2.060 4.120 -3.158 0.000 0.305 14 V C -0.898 174.734 176.094 -0.770 0.000 1.127 14 V CA 1.874 63.400 62.300 -1.290 0.000 1.235 14 V CB 0.643 31.989 31.823 -0.795 0.000 0.987 14 V HN 0.057 8.056 8.190 -0.318 0.000 0.499 15 S N 0.364 115.600 115.700 -0.773 0.000 2.535 15 S HA 0.261 4.622 4.470 -0.181 0.000 0.272 15 S C -2.225 172.368 174.600 -0.013 0.000 1.149 15 S CA -2.883 55.197 58.200 -0.200 0.000 0.888 15 S CB 2.304 65.493 63.200 -0.019 0.000 1.110 15 S HN -0.011 7.555 8.310 -1.240 0.000 0.463 16 P HA 0.072 4.568 4.420 0.126 0.000 0.242 16 P C -2.223 175.200 177.300 0.204 0.000 1.197 16 P CA 0.433 63.601 63.100 0.112 0.000 0.765 16 P CB 0.178 31.921 31.700 0.071 0.000 0.936 17 V N 0.020 120.045 119.914 0.186 0.000 2.326 17 V HA 0.300 4.679 4.120 0.213 -0.131 0.281 17 V C -1.228 175.031 176.094 0.275 0.000 1.015 17 V CA -2.421 59.999 62.300 0.201 0.000 0.823 17 V CB 1.063 32.955 31.823 0.116 0.000 1.009 17 V HN -0.701 7.497 8.190 0.146 0.080 0.436 18 V N 7.352 127.470 119.914 0.340 0.000 2.455 18 V HA -0.043 4.302 4.120 0.376 0.000 0.273 18 V C -1.099 175.207 176.094 0.353 0.000 1.045 18 V CA -0.551 61.977 62.300 0.380 0.000 0.976 18 V CB -0.794 31.308 31.823 0.465 0.000 0.993 18 V HN 0.378 8.782 8.190 0.357 0.000 0.475 19 H N 9.292 128.472 119.070 0.184 0.000 2.934 19 H HA 0.092 4.807 4.556 0.099 -0.100 0.273 19 H C -0.262 175.106 175.328 0.066 0.000 1.121 19 H CA -1.621 54.492 56.048 0.110 0.000 1.451 19 H CB 0.467 30.278 29.762 0.080 0.000 1.469 19 H HN 1.161 9.538 8.280 0.370 0.125 0.476 20 V N 9.625 129.688 119.914 0.248 0.000 2.461 20 V HA 0.588 4.774 4.120 -0.315 -0.255 0.275 20 V C -0.948 175.116 176.094 -0.050 0.000 1.047 20 V CA -0.127 62.131 62.300 -0.070 0.000 0.955 20 V CB 0.251 32.031 31.823 -0.073 0.000 0.988 20 V HN 1.291 9.555 8.190 0.319 0.117 0.471 21 R N 4.524 124.926 120.500 -0.163 0.000 2.837 21 R HA 0.628 5.115 4.340 0.011 -0.140 0.271 21 R C -0.108 176.261 176.300 0.115 0.000 0.993 21 R CA -2.487 53.599 56.100 -0.023 0.000 0.931 21 R CB 3.022 33.249 30.300 -0.121 0.000 1.206 21 R HN 0.688 8.708 8.270 -0.241 0.105 0.474 22 G N 0.101 108.988 108.800 0.146 0.000 2.289 22 G HA2 -0.417 3.628 3.960 0.140 0.000 0.280 22 G HA3 -0.417 3.667 3.960 0.206 0.000 0.280 22 G C -1.258 173.575 174.900 -0.111 0.000 1.089 22 G CA 0.401 45.562 45.100 0.101 0.000 0.939 22 G HN 0.182 8.541 8.290 0.116 0.000 0.499 23 L N -3.211 117.979 121.223 -0.055 0.000 2.416 23 L HA 0.206 4.475 4.340 -0.118 0.000 0.263 23 L C 0.154 177.007 176.870 -0.027 0.000 1.065 23 L CA -1.337 53.463 54.840 -0.066 0.000 0.798 23 L CB 1.758 43.793 42.059 -0.041 0.000 1.267 23 L HN -0.867 7.361 8.230 -0.004 0.000 0.467 24 C N -0.915 118.374 119.300 -0.018 0.000 2.563 24 C HA -0.058 4.402 4.460 0.000 0.000 0.358 24 C C 0.975 175.971 174.990 0.009 0.000 1.336 24 C CA -0.053 58.965 59.018 -0.000 0.000 2.454 24 C CB 1.819 29.563 27.740 0.007 0.000 2.448 24 C HN 0.264 8.481 8.230 -0.020 0.000 0.670 25 E N 1.776 121.983 120.200 0.012 0.000 2.150 25 E HA -0.224 4.137 4.350 0.018 0.000 0.193 25 E C -1.031 175.577 176.600 0.014 0.000 0.985 25 E CA 2.680 59.089 56.400 0.015 0.000 0.814 25 E CB 0.005 29.713 29.700 0.013 0.000 0.752 25 E HN 0.423 8.790 8.360 0.012 0.000 0.466 26 S N -1.532 114.175 115.700 0.012 0.000 2.252 26 S HA 0.183 4.660 4.470 0.012 0.000 0.180 26 S C -1.479 173.127 174.600 0.010 0.000 1.534 26 S CA -0.816 57.391 58.200 0.011 0.000 1.141 26 S CB -0.404 62.801 63.200 0.009 0.000 1.122 26 S HN -0.296 8.008 8.310 0.012 0.013 0.475 27 V N 3.780 123.700 119.914 0.011 0.000 2.628 27 V HA 0.106 4.232 4.120 0.010 0.000 0.306 27 V C -0.821 175.277 176.094 0.007 0.000 1.045 27 V CA -1.605 60.701 62.300 0.010 0.000 0.905 27 V CB 3.178 35.007 31.823 0.009 0.000 0.997 27 V HN -0.085 8.112 8.190 0.013 0.000 0.436 28 V N 2.315 122.231 119.914 0.003 0.000 3.204 28 V HA 0.552 4.668 4.120 -0.007 0.000 0.316 28 V C 0.307 176.394 176.094 -0.012 0.000 1.160 28 V CA -3.560 58.737 62.300 -0.006 0.000 1.044 28 V CB 2.237 34.054 31.823 -0.009 0.000 1.136 28 V HN -0.368 7.984 8.190 0.006 -0.158 0.455 29 E N 1.134 121.315 120.200 -0.032 0.000 2.047 29 E HA -0.267 4.057 4.350 -0.043 0.000 0.191 29 E C 1.874 178.452 176.600 -0.036 0.000 0.987 29 E CA 3.310 59.679 56.400 -0.050 0.000 0.799 29 E CB 0.053 29.696 29.700 -0.096 0.000 0.752 29 E HN 0.631 8.968 8.360 -0.038 0.000 0.449 30 A N 0.510 123.311 122.820 -0.032 0.000 1.859 30 A HA -0.277 4.024 4.320 -0.032 0.000 0.218 30 A C 1.518 179.097 177.584 -0.008 0.000 1.209 30 A CA 3.470 55.493 52.037 -0.024 0.000 0.639 30 A CB -1.441 17.547 19.000 -0.021 0.000 0.835 30 A HN 0.245 8.375 8.150 -0.034 0.000 0.450 31 D N -2.647 117.754 120.400 0.001 0.000 2.170 31 D HA -0.277 4.371 4.640 0.014 0.000 0.193 31 D C 2.025 178.347 176.300 0.037 0.000 1.004 31 D CA 3.273 57.283 54.000 0.017 0.000 0.860 31 D CB -0.679 40.133 40.800 0.021 0.000 0.931 31 D HN 0.398 8.766 8.370 -0.002 0.000 0.448 32 L N -1.782 119.464 121.223 0.038 0.000 2.095 32 L HA -0.210 4.209 4.340 0.132 0.000 0.204 32 L C 1.885 178.787 176.870 0.052 0.000 1.080 32 L CA 2.402 57.289 54.840 0.079 0.000 0.759 32 L CB 0.432 42.536 42.059 0.075 0.000 0.914 32 L HN -0.838 7.293 8.230 0.019 0.111 0.439 33 V N 0.231 120.145 119.914 0.001 0.000 2.287 33 V HA -0.587 3.510 4.120 -0.039 0.000 0.248 33 V C 2.225 178.309 176.094 -0.016 0.000 1.053 33 V CA 4.676 66.962 62.300 -0.024 0.000 1.027 33 V CB -1.205 30.592 31.823 -0.043 0.000 0.646 33 V HN 0.934 8.894 8.190 -0.010 0.224 0.447 34 E N -2.470 117.721 120.200 -0.015 0.000 2.478 34 E HA -0.245 4.080 4.350 -0.041 0.000 0.198 34 E C 0.065 176.638 176.600 -0.046 0.000 1.046 34 E CA 2.015 58.397 56.400 -0.030 0.000 0.870 34 E CB -0.144 29.544 29.700 -0.021 0.000 0.818 34 E HN 0.728 8.961 8.360 -0.008 0.122 0.527 35 A N -2.632 120.182 122.820 -0.011 0.000 2.167 35 A HA 0.071 4.349 4.320 -0.071 0.000 0.208 35 A C 0.453 177.989 177.584 -0.079 0.000 1.198 35 A CA 1.173 53.204 52.037 -0.011 0.000 0.863 35 A CB 1.396 20.474 19.000 0.131 0.000 0.904 35 A HN -0.117 7.888 8.150 0.022 0.159 0.484 36 L N -3.792 117.454 121.223 0.038 0.000 2.349 36 L HA 0.110 4.735 4.340 0.475 0.000 0.200 36 L C 1.585 178.584 176.870 0.215 0.000 1.064 36 L CA 1.725 56.729 54.840 0.274 0.000 0.821 36 L CB 0.882 43.075 42.059 0.223 0.000 1.027 36 L HN -0.023 8.018 8.230 0.040 0.213 0.476 37 E N 1.277 121.512 120.200 0.059 0.000 2.233 37 E HA -0.432 4.143 4.350 0.123 -0.152 0.199 37 E C 0.987 177.563 176.600 -0.039 0.000 1.004 37 E CA 2.599 59.025 56.400 0.042 0.000 0.819 37 E CB -0.843 28.852 29.700 -0.009 0.000 0.738 37 E HN 0.756 8.980 8.360 0.016 0.145 0.478 38 K N -2.898 117.364 120.400 -0.230 0.000 2.286 38 K HA -0.246 3.932 4.320 -0.236 0.000 0.203 38 K C 1.352 177.705 176.600 -0.412 0.000 1.045 38 K CA 1.637 57.690 56.287 -0.390 0.000 0.935 38 K CB -0.660 31.490 32.500 -0.584 0.000 0.737 38 K HN -0.294 7.773 8.250 -0.259 0.027 0.460 39 F N -1.605 118.277 119.950 -0.114 0.000 2.092 39 F HA -0.017 4.368 4.527 -0.237 0.000 0.286 39 F C 1.492 177.257 175.800 -0.059 0.000 1.116 39 F CA 2.084 59.991 58.000 -0.155 0.000 1.185 39 F CB 0.592 39.467 39.000 -0.207 0.000 1.034 39 F HN 0.539 8.567 8.300 -0.157 0.178 0.479 40 G N -4.792 104.180 108.800 0.286 0.000 3.008 40 G HA2 0.365 4.393 3.960 0.113 0.000 0.148 40 G HA3 0.365 4.425 3.960 0.167 0.000 0.148 40 G C -2.472 172.563 174.900 0.226 0.000 1.184 40 G CA 0.473 45.689 45.100 0.194 0.000 1.087 40 G HN -0.877 7.709 8.290 0.494 0.000 0.602 41 T N 3.067 117.760 114.554 0.232 0.000 2.902 41 T HA 0.298 4.716 4.350 0.113 0.000 0.283 41 T C -0.856 173.955 174.700 0.185 0.000 1.009 41 T CA -0.546 61.653 62.100 0.165 0.000 1.051 41 T CB 1.340 70.274 68.868 0.109 0.000 0.999 41 T HN 0.101 8.476 8.240 0.225 0.000 0.474 42 I N 4.222 124.808 120.570 0.027 0.000 2.355 42 I HA 0.043 4.082 4.170 -0.218 0.000 0.288 42 I C -0.913 175.180 176.117 -0.040 0.000 0.999 42 I CA -0.618 60.608 61.300 -0.123 0.000 1.163 42 I CB 1.161 39.018 38.000 -0.238 0.000 1.316 42 I HN 0.208 8.428 8.210 0.017 0.000 0.454 43 C N 7.566 126.866 119.300 -0.000 0.000 2.496 43 C HA -0.240 4.257 4.460 0.061 0.000 0.281 43 C C -0.628 174.428 174.990 0.111 0.000 1.250 43 C CA 1.780 60.836 59.018 0.065 0.000 1.717 43 C CB 0.874 28.667 27.740 0.089 0.000 2.082 43 C HN 0.790 8.824 8.230 -0.008 0.191 0.472 44 Y N -5.015 115.250 120.300 -0.059 0.000 2.655 44 Y HA 0.170 4.693 4.550 -0.045 0.000 0.336 44 Y C -2.451 173.408 175.900 -0.069 0.000 1.154 44 Y CA -0.596 57.474 58.100 -0.051 0.000 1.055 44 Y CB 3.542 41.984 38.460 -0.030 0.000 1.295 44 Y HN -0.280 7.962 8.280 0.111 0.105 0.465 45 V N 3.186 122.852 119.914 -0.413 0.000 2.808 45 V HA 0.594 4.937 4.120 0.027 -0.207 0.308 45 V C -1.924 174.104 176.094 -0.111 0.000 1.099 45 V CA -1.518 60.684 62.300 -0.163 0.000 0.920 45 V CB 3.625 35.328 31.823 -0.200 0.000 1.014 45 V HN 0.008 7.285 8.190 -1.522 0.000 0.425 46 M N 5.677 125.348 119.600 0.119 0.000 2.456 46 M HA 0.358 4.952 4.480 0.190 0.000 0.324 46 M C -1.773 174.569 176.300 0.069 0.000 1.124 46 M CA -1.319 54.076 55.300 0.159 0.000 0.959 46 M CB 3.861 36.573 32.600 0.185 0.000 1.692 46 M HN 0.801 9.035 8.290 0.113 0.124 0.444 47 M N 4.213 123.849 119.600 0.059 0.000 2.268 47 M HA 0.191 4.699 4.480 0.047 0.000 0.344 47 M C -1.022 175.314 176.300 0.059 0.000 1.106 47 M CA -0.424 54.905 55.300 0.048 0.000 1.010 47 M CB 1.706 34.328 32.600 0.035 0.000 1.649 47 M HN 0.334 8.666 8.290 0.071 0.000 0.443 48 M N 3.987 123.629 119.600 0.069 0.000 2.046 48 M HA 0.495 5.032 4.480 0.094 0.000 0.309 48 M C -1.521 174.866 176.300 0.144 0.000 0.935 48 M CA -2.680 52.678 55.300 0.095 0.000 0.915 48 M CB 1.265 33.898 32.600 0.056 0.000 1.474 48 M HN 0.729 8.972 8.290 0.072 0.091 0.415 49 P HA 0.060 4.542 4.420 0.102 0.000 0.236 49 P C 1.230 178.631 177.300 0.168 0.000 1.177 49 P CA 1.028 64.207 63.100 0.133 0.000 0.773 49 P CB -0.094 31.663 31.700 0.095 0.000 0.878 50 F N 1.691 121.657 119.950 0.026 0.000 2.021 50 F HA -0.301 4.238 4.527 0.020 0.000 0.297 50 F C 0.761 176.580 175.800 0.031 0.000 1.152 50 F CA 2.740 60.756 58.000 0.026 0.000 1.201 50 F CB 0.251 39.268 39.000 0.029 0.000 0.951 50 F HN -0.290 8.247 8.300 0.476 0.048 0.504 51 K N -3.751 116.813 120.400 0.273 0.000 3.206 51 K HA 0.307 4.689 4.320 0.102 0.000 0.180 51 K C -1.593 175.088 176.600 0.135 0.000 1.088 51 K CA -0.899 55.484 56.287 0.160 0.000 0.872 51 K CB 0.198 32.797 32.500 0.165 0.000 0.976 51 K HN -0.030 8.684 8.250 0.338 -0.262 0.564 52 R N -2.216 118.351 120.500 0.112 0.000 3.022 52 R HA -0.447 3.939 4.340 0.077 0.000 0.248 52 R C -1.192 175.167 176.300 0.099 0.000 0.874 52 R CA 1.134 57.285 56.100 0.085 0.000 0.626 52 R CB -2.911 27.423 30.300 0.057 0.000 1.255 52 R HN 0.070 8.404 8.270 0.107 0.000 0.496 53 Q N -1.646 118.232 119.800 0.130 0.000 2.552 53 Q HA 1.052 5.636 4.340 0.144 -0.158 0.289 53 Q C -1.749 174.326 176.000 0.125 0.000 1.097 53 Q CA -1.285 54.621 55.803 0.171 0.000 0.812 53 Q CB 5.516 34.439 28.738 0.309 0.000 1.460 53 Q HN 0.234 8.584 8.270 0.133 0.000 0.452 54 A N -1.866 121.046 122.820 0.152 0.000 2.590 54 A HA 0.672 5.158 4.320 0.073 -0.122 0.296 54 A C -3.042 174.620 177.584 0.131 0.000 1.050 54 A CA -0.010 52.087 52.037 0.101 0.000 0.697 54 A CB 3.189 22.230 19.000 0.068 0.000 1.277 54 A HN 0.796 9.103 8.150 0.261 0.000 0.411 55 L N 0.492 121.770 121.223 0.091 0.000 2.331 55 L HA 0.736 5.340 4.340 0.146 -0.176 0.275 55 L C -0.209 176.723 176.870 0.103 0.000 1.022 55 L CA -1.491 53.412 54.840 0.105 0.000 0.812 55 L CB 2.762 44.857 42.059 0.060 0.000 1.257 55 L HN 0.619 8.772 8.230 0.075 0.123 0.435 56 V N 1.813 121.792 119.914 0.109 0.000 2.385 56 V HA 0.268 4.499 4.120 -0.042 -0.136 0.277 56 V C -1.648 174.434 176.094 -0.020 0.000 1.012 56 V CA -1.024 61.268 62.300 -0.014 0.000 0.832 56 V CB 1.978 33.761 31.823 -0.066 0.000 1.028 56 V HN 0.237 8.524 8.190 0.162 0.000 0.436 57 E N 8.100 128.307 120.200 0.012 0.000 1.941 57 E HA 0.368 5.023 4.350 0.131 -0.226 0.275 57 E C -0.927 175.688 176.600 0.026 0.000 1.113 57 E CA -1.750 54.694 56.400 0.073 0.000 0.878 57 E CB 0.452 30.217 29.700 0.108 0.000 1.070 57 E HN 0.557 8.843 8.360 0.055 0.107 0.399 58 F N 6.494 126.486 119.950 0.071 0.000 2.485 58 F HA -0.184 4.478 4.527 0.059 -0.099 0.327 58 F C 1.065 176.890 175.800 0.042 0.000 1.203 58 F CA 2.224 60.255 58.000 0.051 0.000 1.295 58 F CB 0.818 39.834 39.000 0.026 0.000 1.191 58 F HN 0.311 8.841 8.300 0.384 0.000 0.588 59 E N 1.262 121.617 120.200 0.257 0.000 2.065 59 E HA -0.459 3.958 4.350 0.112 0.000 0.201 59 E C -0.625 176.045 176.600 0.117 0.000 1.016 59 E CA 3.039 59.527 56.400 0.147 0.000 0.818 59 E CB 0.472 30.246 29.700 0.124 0.000 0.749 59 E HN 0.148 8.599 8.360 0.318 0.099 0.453 60 N N -4.319 114.454 118.700 0.122 0.000 2.405 60 N HA 0.090 4.864 4.740 0.056 0.000 0.285 60 N C 0.369 175.911 175.510 0.053 0.000 1.262 60 N CA -1.169 51.919 53.050 0.064 0.000 0.773 60 N CB 1.967 40.471 38.487 0.028 0.000 1.490 60 N HN -0.321 8.152 8.380 0.155 0.000 0.486 61 I N 1.484 122.063 120.570 0.014 0.000 2.454 61 I HA -0.340 3.842 4.170 0.020 0.000 0.254 61 I C 0.578 176.663 176.117 -0.053 0.000 1.156 61 I CA 2.260 63.551 61.300 -0.015 0.000 1.433 61 I CB 0.357 38.325 38.000 -0.053 0.000 1.082 61 I HN 0.545 8.757 8.210 0.004 0.000 0.432 62 D N 0.449 120.816 120.400 -0.055 0.000 2.087 62 D HA -0.377 4.224 4.640 -0.064 0.000 0.192 62 D C 2.258 178.464 176.300 -0.157 0.000 0.993 62 D CA 4.270 58.225 54.000 -0.076 0.000 0.828 62 D CB -0.519 40.250 40.800 -0.052 0.000 0.968 62 D HN -0.621 7.932 8.370 -0.034 -0.203 0.448 63 S N 0.040 115.616 115.700 -0.206 0.000 2.359 63 S HA -0.429 3.808 4.470 -0.389 0.000 0.222 63 S C 1.773 175.848 174.600 -0.875 0.000 1.038 63 S CA 3.347 61.258 58.200 -0.483 0.000 1.051 63 S CB -0.140 62.822 63.200 -0.397 0.000 0.944 63 S HN -0.458 7.784 8.310 -0.114 0.000 0.433 64 A N 0.896 123.337 122.820 -0.632 0.000 1.896 64 A HA -0.489 3.476 4.320 -0.592 0.000 0.220 64 A C 1.789 179.227 177.584 -0.243 0.000 1.206 64 A CA 3.250 55.076 52.037 -0.352 0.000 0.647 64 A CB -0.730 18.355 19.000 0.142 0.000 0.828 64 A HN -0.566 7.418 8.150 -0.277 0.000 0.455 65 K N -1.658 118.704 120.400 -0.063 0.000 1.991 65 K HA -0.406 4.131 4.320 0.362 0.000 0.212 65 K C 2.524 179.015 176.600 -0.181 0.000 1.049 65 K CA 3.248 59.577 56.287 0.068 0.000 0.932 65 K CB -0.278 32.275 32.500 0.088 0.000 0.717 65 K HN -0.291 7.924 8.250 -0.075 -0.010 0.441 66 E N -0.462 119.559 120.200 -0.297 0.000 2.136 66 E HA -0.363 3.910 4.350 -0.129 0.000 0.202 66 E C 2.298 178.541 176.600 -0.595 0.000 1.019 66 E CA 3.227 59.431 56.400 -0.326 0.000 0.819 66 E CB -0.208 29.303 29.700 -0.316 0.000 0.739 66 E HN -0.373 7.763 8.360 -0.285 0.053 0.458 67 C N -1.475 117.117 119.300 -1.180 0.000 2.442 67 C HA -0.515 2.093 4.460 -3.087 0.000 0.279 67 C C 1.828 176.473 174.990 -0.574 0.000 1.237 67 C CA 5.372 63.403 59.018 -1.644 0.000 1.722 67 C CB -0.227 26.657 27.740 -1.427 0.000 2.056 67 C HN -0.163 7.290 8.230 -1.152 0.086 0.469 68 V N 0.489 120.186 119.914 -0.361 0.000 2.215 68 V HA -0.587 3.469 4.120 -0.107 0.000 0.246 68 V C 2.787 178.815 176.094 -0.110 0.000 1.047 68 V CA 4.390 66.556 62.300 -0.225 0.000 0.999 68 V CB -0.226 31.290 31.823 -0.510 0.000 0.635 68 V HN 0.045 7.961 8.190 -0.370 0.052 0.450 69 T N 0.434 114.930 114.554 -0.097 0.000 2.624 69 T HA -0.418 3.917 4.350 -0.026 0.000 0.266 69 T C 1.228 175.955 174.700 0.045 0.000 1.050 69 T CA 4.032 66.122 62.100 -0.017 0.000 1.163 69 T CB 0.037 68.908 68.868 0.005 0.000 0.861 69 T HN 0.118 8.197 8.240 -0.117 0.091 0.443 70 F N 0.975 120.882 119.950 -0.072 0.000 2.216 70 F HA -0.281 4.270 4.527 0.040 0.000 0.300 70 F C 0.715 176.549 175.800 0.057 0.000 1.085 70 F CA 2.793 60.811 58.000 0.029 0.000 1.326 70 F CB -0.011 39.083 39.000 0.157 0.000 1.027 70 F HN 0.061 8.324 8.300 0.136 0.119 0.497 71 A N -4.118 118.885 122.820 0.304 0.000 2.259 71 A HA 0.299 5.025 4.320 0.372 -0.183 0.208 71 A C -0.375 177.302 177.584 0.156 0.000 1.201 71 A CA 0.383 52.595 52.037 0.291 0.000 0.824 71 A CB -0.943 18.260 19.000 0.338 0.000 0.838 71 A HN 0.484 8.500 8.150 0.179 0.241 0.485 72 A N -2.286 120.571 122.820 0.062 0.000 2.070 72 A HA 0.018 4.368 4.320 0.048 0.000 0.202 72 A C 0.259 177.836 177.584 -0.011 0.000 1.277 72 A CA 1.355 53.406 52.037 0.024 0.000 0.872 72 A CB 0.918 19.915 19.000 -0.004 0.000 0.933 72 A HN -0.091 7.853 8.150 0.044 0.232 0.475 73 D N -1.597 118.767 120.400 -0.061 0.000 2.240 73 D HA 0.078 4.683 4.640 -0.059 0.000 0.206 73 D C -0.312 175.902 176.300 -0.142 0.000 0.963 73 D CA 1.776 55.716 54.000 -0.100 0.000 0.863 73 D CB 2.163 42.883 40.800 -0.133 0.000 0.973 73 D HN -0.281 7.956 8.370 -0.072 0.089 0.501 74 V N -0.597 119.184 119.914 -0.221 0.000 2.709 74 V HA 0.576 4.626 4.120 -0.117 0.000 0.308 74 V C -3.073 173.002 176.094 -0.033 0.000 1.062 74 V CA -3.858 58.314 62.300 -0.212 0.000 0.901 74 V CB 3.330 34.859 31.823 -0.490 0.000 1.003 74 V HN -0.123 7.811 8.190 -0.245 0.109 0.425 75 P HA 0.114 4.616 4.420 0.137 0.000 0.278 75 P C -1.717 175.737 177.300 0.256 0.000 1.238 75 P CA -0.556 62.632 63.100 0.147 0.000 0.794 75 P CB 0.529 32.324 31.700 0.157 0.000 0.955 76 V N 1.866 121.934 119.914 0.256 0.000 2.876 76 V HA 0.233 4.600 4.120 0.411 0.000 0.312 76 V C -1.566 174.639 176.094 0.185 0.000 1.085 76 V CA -1.534 60.981 62.300 0.359 0.000 0.945 76 V CB 3.446 35.555 31.823 0.476 0.000 1.017 76 V HN 0.147 8.426 8.190 0.147 0.000 0.428 77 Y N 1.193 121.563 120.300 0.116 0.000 2.409 77 Y HA 0.217 4.855 4.550 -0.016 -0.098 0.343 77 Y C -0.247 175.688 175.900 0.058 0.000 0.973 77 Y CA -1.356 56.767 58.100 0.039 0.000 1.064 77 Y CB 3.171 41.639 38.460 0.014 0.000 1.207 77 Y HN 0.042 8.592 8.280 0.451 0.000 0.452 78 I N 3.885 124.526 120.570 0.119 0.000 2.321 78 I HA 0.096 4.345 4.170 0.131 0.000 0.291 78 I C 0.156 176.321 176.117 0.080 0.000 0.998 78 I CA -1.754 59.603 61.300 0.095 0.000 1.227 78 I CB -0.061 37.961 38.000 0.037 0.000 1.368 78 I HN 0.990 9.103 8.210 0.006 0.101 0.466 79 A N 6.748 129.612 122.820 0.075 0.000 2.783 79 A HA -0.345 4.000 4.320 0.042 0.000 0.292 79 A C -0.014 177.608 177.584 0.063 0.000 1.495 79 A CA 0.719 52.788 52.037 0.052 0.000 0.787 79 A CB -1.681 17.340 19.000 0.034 0.000 1.017 79 A HN 1.016 9.213 8.150 0.077 0.000 0.516 80 G N -5.131 103.727 108.800 0.096 0.000 2.176 80 G HA2 -0.392 3.609 3.960 0.068 0.000 0.252 80 G HA3 -0.392 3.594 3.960 0.042 0.000 0.252 80 G C -1.358 173.654 174.900 0.187 0.000 1.024 80 G CA 0.126 45.282 45.100 0.095 0.000 0.755 80 G HN 0.400 8.752 8.290 0.117 0.008 0.507 81 Q N -1.100 118.847 119.800 0.245 0.000 2.274 81 Q HA 0.159 4.661 4.340 0.271 0.000 0.268 81 Q C -0.997 174.990 176.000 -0.023 0.000 1.015 81 Q CA -1.224 54.688 55.803 0.181 0.000 0.775 81 Q CB 2.802 31.566 28.738 0.044 0.000 1.256 81 Q HN -0.645 7.681 8.270 0.205 0.067 0.442 82 Q N 8.582 128.176 119.800 -0.344 0.000 2.342 82 Q HA -0.293 3.032 4.340 -1.907 -0.129 0.330 82 Q C -1.322 174.203 176.000 -0.792 0.000 1.117 82 Q CA 2.031 57.157 55.803 -1.128 0.000 1.010 82 Q CB 0.661 28.794 28.738 -1.009 0.000 1.204 82 Q HN 0.599 8.856 8.270 -0.021 0.000 0.400 83 A N 3.042 125.317 122.820 -0.909 0.000 2.564 83 A HA 0.652 4.606 4.320 -1.038 -0.257 0.288 83 A C -2.179 174.711 177.584 -1.157 0.000 1.164 83 A CA -1.243 50.220 52.037 -0.956 0.000 0.712 83 A CB 3.504 22.152 19.000 -0.587 0.000 1.303 83 A HN -0.249 7.388 8.150 -0.855 0.000 0.418 84 F N -3.549 116.123 119.950 -0.464 0.000 2.556 84 F HA 0.317 4.738 4.527 -0.176 0.000 0.314 84 F C -1.932 173.543 175.800 -0.541 0.000 1.106 84 F CA -0.951 56.837 58.000 -0.353 0.000 0.911 84 F CB 3.870 42.721 39.000 -0.248 0.000 1.190 84 F HN 0.485 8.424 8.300 -0.601 0.000 0.448 85 F N 1.589 121.610 119.950 0.117 0.000 2.460 85 F HA 0.365 5.086 4.527 0.073 -0.150 0.341 85 F C -1.203 174.576 175.800 -0.035 0.000 1.130 85 F CA -1.359 56.674 58.000 0.055 0.000 0.962 85 F CB 2.335 41.374 39.000 0.065 0.000 1.171 85 F HN 0.387 8.878 8.300 0.320 0.000 0.436 86 N N 2.299 121.056 118.700 0.095 0.000 2.264 86 N HA 0.151 4.783 4.740 -0.180 0.000 0.288 86 N C -1.690 173.880 175.510 0.099 0.000 1.094 86 N CA -0.869 52.164 53.050 -0.028 0.000 0.817 86 N CB 3.502 41.968 38.487 -0.035 0.000 1.604 86 N HN 0.114 8.567 8.380 0.123 0.000 0.473 87 Y N 0.576 120.951 120.300 0.126 0.000 2.881 87 Y HA -0.242 4.385 4.550 0.128 0.000 0.335 87 Y C 1.071 177.054 175.900 0.138 0.000 1.263 87 Y CA 0.887 59.057 58.100 0.117 0.000 1.572 87 Y CB -0.745 37.758 38.460 0.071 0.000 1.237 87 Y HN 0.479 8.497 8.280 -0.437 0.000 0.568 88 S N 3.192 119.075 115.700 0.306 0.000 2.600 88 S HA 0.022 4.634 4.470 0.237 0.000 0.265 88 S C 1.091 175.763 174.600 0.120 0.000 1.325 88 S CA 0.448 58.761 58.200 0.189 0.000 1.002 88 S CB 0.747 64.011 63.200 0.105 0.000 0.921 88 S HN 0.652 9.043 8.310 0.314 0.108 0.554 89 T N 1.191 115.779 114.554 0.058 0.000 2.643 89 T HA -0.220 4.165 4.350 0.057 0.000 0.264 89 T C 0.888 175.593 174.700 0.008 0.000 1.045 89 T CA 2.484 64.604 62.100 0.032 0.000 1.155 89 T CB 0.023 68.892 68.868 0.002 0.000 0.863 89 T HN 0.290 8.540 8.240 0.016 0.000 0.420 90 S N 0.103 115.795 115.700 -0.015 0.000 2.617 90 S HA 0.054 4.510 4.470 -0.023 0.000 0.259 90 S C 0.680 175.273 174.600 -0.011 0.000 1.301 90 S CA -0.831 57.355 58.200 -0.023 0.000 0.984 90 S CB 1.168 64.343 63.200 -0.042 0.000 0.954 90 S HN -0.370 7.921 8.310 -0.033 0.000 0.572 91 K N -1.459 118.928 120.400 -0.022 0.000 2.214 91 K HA 0.031 4.343 4.320 -0.013 0.000 0.201 91 K C -0.293 176.300 176.600 -0.011 0.000 1.049 91 K CA 0.360 56.635 56.287 -0.020 0.000 0.978 91 K CB 1.175 33.654 32.500 -0.034 0.000 0.842 91 K HN 0.220 8.452 8.250 -0.029 0.000 0.474 92 R N -4.125 116.359 120.500 -0.027 0.000 2.803 92 R HA 0.402 4.934 4.340 -0.019 -0.203 0.276 92 R C -0.497 175.766 176.300 -0.062 0.000 0.978 92 R CA -2.009 54.068 56.100 -0.038 0.000 0.939 92 R CB 2.643 32.912 30.300 -0.052 0.000 1.179 92 R HN -0.573 7.676 8.270 -0.035 0.000 0.472 93 I N 2.406 122.923 120.570 -0.087 0.000 2.471 93 I HA -0.074 4.049 4.170 -0.079 0.000 0.286 93 I C -0.042 175.965 176.117 -0.185 0.000 1.079 93 I CA 0.479 61.704 61.300 -0.124 0.000 1.398 93 I CB 0.222 38.150 38.000 -0.122 0.000 1.403 93 I HN -0.053 8.347 8.210 -0.084 -0.240 0.530 94 T N 8.339 122.811 114.554 -0.136 0.000 2.834 94 T HA -0.099 4.177 4.350 -0.122 0.000 0.298 94 T C -0.214 174.392 174.700 -0.157 0.000 0.966 94 T CA 0.661 62.685 62.100 -0.126 0.000 1.141 94 T CB 0.308 69.123 68.868 -0.089 0.000 0.905 94 T HN 0.122 8.298 8.240 -0.106 0.000 0.535 95 R N 5.348 125.753 120.500 -0.158 0.000 2.528 95 R HA 0.274 4.490 4.340 -0.207 0.000 0.271 95 R C -1.683 174.572 176.300 -0.073 0.000 1.056 95 R CA -2.554 53.456 56.100 -0.151 0.000 1.117 95 R CB -0.669 29.545 30.300 -0.145 0.000 1.085 95 R HN 0.094 8.282 8.270 -0.137 0.000 0.530 96 P HA 0.143 4.555 4.420 -0.014 0.000 0.276 96 P C -0.451 176.841 177.300 -0.014 0.000 1.230 96 P CA -0.174 62.918 63.100 -0.013 0.000 0.776 96 P CB 0.411 32.119 31.700 0.013 0.000 0.888 97 G N 3.711 112.505 108.800 -0.011 0.000 1.844 97 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.177 97 G HA3 -0.225 3.728 3.960 -0.012 0.000 0.177 97 G C -1.008 173.884 174.900 -0.012 0.000 1.010 97 G CA -0.374 44.720 45.100 -0.010 0.000 1.257 97 G HN 0.171 8.456 8.290 -0.009 0.000 0.428 98 N N 1.086 119.776 118.700 -0.017 0.000 3.886 98 N HA -0.270 4.459 4.740 -0.019 0.000 0.294 98 N C -1.340 174.163 175.510 -0.011 0.000 2.109 98 N CA 0.514 53.554 53.050 -0.017 0.000 2.630 98 N CB 0.316 38.792 38.487 -0.019 0.000 0.502 98 N HN 0.107 8.475 8.380 -0.019 0.000 0.624 99 S N 1.057 116.751 115.700 -0.011 0.000 3.465 99 S HA -0.251 4.214 4.470 -0.008 0.000 0.849 99 S C -1.289 173.308 174.600 -0.006 0.000 1.200 99 S CA 0.235 58.430 58.200 -0.008 0.000 0.947 99 S CB 0.767 63.963 63.200 -0.006 0.000 0.609 99 S HN 0.252 8.554 8.310 -0.012 0.000 0.300 100 G N -0.360 108.437 108.800 -0.004 0.000 2.735 100 G HA2 0.387 4.345 3.960 -0.003 0.000 0.301 100 G HA3 0.387 4.345 3.960 -0.003 0.000 0.301 100 G C -2.399 172.500 174.900 -0.002 0.000 1.279 100 G CA -1.165 43.934 45.100 -0.003 0.000 1.019 100 G HN -0.191 8.096 8.290 -0.004 0.000 0.497 101 P HA 0.099 4.520 4.420 0.000 0.000 0.274 101 P C -1.451 175.849 177.300 -0.000 0.000 1.291 101 P CA -0.126 62.974 63.100 -0.000 0.000 0.815 101 P CB 0.071 31.771 31.700 0.001 0.000 0.897 102 S N 2.784 118.484 115.700 -0.000 0.000 2.575 102 S HA 0.188 4.658 4.470 -0.000 0.000 0.278 102 S C -0.817 173.783 174.600 -0.000 0.000 1.139 102 S CA -0.152 58.048 58.200 -0.001 0.000 0.954 102 S CB 1.571 64.770 63.200 -0.001 0.000 1.054 102 S HN 0.145 8.455 8.310 -0.000 0.000 0.483 103 S N 3.679 119.379 115.700 -0.000 0.000 2.442 103 S HA 0.267 4.737 4.470 0.000 0.000 0.297 103 S C 0.288 174.888 174.600 -0.000 0.000 1.131 103 S CA -0.289 57.911 58.200 0.000 0.000 1.092 103 S CB 0.500 63.700 63.200 0.000 0.000 0.998 103 S HN 0.308 8.617 8.310 -0.000 0.000 0.478 104 G N 0.000 108.800 108.800 -0.000 0.000 5.446 104 G HA2 0.000 nan 3.960 nan 0.000 0.244 104 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 104 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 104 G HN 0.000 8.290 8.290 -0.000 0.000 0.925