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 1x3a_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGTND EETIQQQILA LSADKRNFLR DPPAGVQFNF DFDQMYPVAL DATA SEQUENCE VMLQEDELLS KMRFALVPKL VKEEVFWRNY FYRVSLIKQS AQLTSGPSSG 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 3.961 3.960 0.002 0.000 0.244 1 G C 0.000 174.901 174.900 0.002 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 S N 1.955 117.656 115.700 0.002 0.000 2.722 2 S HA 0.421 4.892 4.470 0.002 0.000 0.292 2 S C -0.275 174.326 174.600 0.002 0.000 1.135 2 S CA -0.616 57.585 58.200 0.002 0.000 1.003 2 S CB 1.174 64.375 63.200 0.001 0.000 1.067 2 S HN -0.053 8.258 8.310 0.002 0.000 0.546 3 S N 0.396 116.097 115.700 0.002 0.000 2.680 3 S HA 0.187 4.658 4.470 0.002 0.000 0.262 3 S C -0.447 174.154 174.600 0.002 0.000 1.138 3 S CA 0.589 58.790 58.200 0.002 0.000 1.072 3 S CB 0.118 63.319 63.200 0.003 0.000 1.097 3 S HN 0.232 8.543 8.310 0.002 0.000 0.468 4 G N 3.403 112.204 108.800 0.002 0.000 2.831 4 G HA2 0.072 4.033 3.960 0.001 0.000 0.200 4 G HA3 0.072 4.033 3.960 0.001 0.000 0.200 4 G C -0.276 174.625 174.900 0.001 0.000 1.130 4 G CA 0.238 45.339 45.100 0.001 0.000 0.678 4 G HN 0.119 8.410 8.290 0.002 0.000 0.795 5 S N 0.309 116.009 115.700 0.001 0.000 2.565 5 S HA 0.181 4.651 4.470 0.001 0.000 0.274 5 S C 0.098 174.699 174.600 0.002 0.000 1.309 5 S CA 0.064 58.264 58.200 0.001 0.000 1.043 5 S CB 1.375 64.576 63.200 0.001 0.000 0.939 5 S HN -0.506 7.805 8.310 0.001 0.000 0.504 6 S N 4.776 120.477 115.700 0.002 0.000 3.249 6 S HA -0.051 4.420 4.470 0.002 0.000 0.237 6 S C 1.505 176.106 174.600 0.002 0.000 1.007 6 S CA 0.359 58.560 58.200 0.002 0.000 0.811 6 S CB 0.090 63.291 63.200 0.002 0.000 0.832 6 S HN 0.349 8.660 8.310 0.001 0.000 0.573 7 G N 2.404 111.205 108.800 0.001 0.000 4.890 7 G HA2 -0.356 3.604 3.960 0.001 0.000 0.221 7 G HA3 -0.356 3.604 3.960 0.001 0.000 0.221 7 G C -0.274 174.627 174.900 0.001 0.000 1.472 7 G CA 0.071 45.172 45.100 0.001 0.000 0.962 7 G HN 0.220 8.511 8.290 0.001 0.000 0.671 8 T N 6.634 121.189 114.554 0.002 0.000 2.923 8 T HA -0.303 4.048 4.350 0.002 0.000 0.309 8 T C 0.155 174.856 174.700 0.002 0.000 1.059 8 T CA 1.207 63.308 62.100 0.002 0.000 1.133 8 T CB 0.332 69.202 68.868 0.003 0.000 1.053 8 T HN -0.173 8.025 8.240 0.002 0.043 0.530 9 N N 3.914 122.616 118.700 0.002 0.000 2.207 9 N HA -0.271 4.469 4.740 0.001 0.000 0.220 9 N C 0.203 175.714 175.510 0.002 0.000 1.303 9 N CA 1.237 54.288 53.050 0.001 0.000 0.875 9 N CB 0.619 39.106 38.487 0.001 0.000 1.094 9 N HN 0.225 8.606 8.380 0.002 0.000 0.435 10 D N -1.006 119.395 120.400 0.001 0.000 2.671 10 D HA -0.045 4.596 4.640 0.002 0.000 0.228 10 D C -0.122 176.179 176.300 0.003 0.000 1.102 10 D CA 1.107 55.107 54.000 0.001 0.000 1.044 10 D CB -1.924 38.876 40.800 -0.001 0.000 1.113 10 D HN 0.514 8.884 8.370 0.000 0.000 0.480 11 E N 0.455 120.659 120.200 0.005 0.000 2.389 11 E HA -0.084 4.270 4.350 0.008 0.000 0.199 11 E C 1.066 177.673 176.600 0.011 0.000 0.978 11 E CA 1.472 57.877 56.400 0.008 0.000 0.912 11 E CB 0.847 30.552 29.700 0.009 0.000 0.907 11 E HN 0.047 8.349 8.360 0.005 0.061 0.494 12 E N -0.526 119.680 120.200 0.010 0.000 2.204 12 E HA -0.268 4.091 4.350 0.015 0.000 0.195 12 E C 2.013 178.621 176.600 0.013 0.000 0.990 12 E CA 2.643 59.050 56.400 0.012 0.000 0.821 12 E CB -0.623 29.083 29.700 0.010 0.000 0.750 12 E HN 0.242 8.607 8.360 0.008 0.000 0.477 13 T N -1.220 113.339 114.554 0.009 0.000 2.976 13 T HA -0.101 4.255 4.350 0.010 0.000 0.257 13 T C 1.152 175.858 174.700 0.009 0.000 1.051 13 T CA 2.276 64.380 62.100 0.008 0.000 1.141 13 T CB -0.118 68.751 68.868 0.003 0.000 0.881 13 T HN -0.318 7.897 8.240 0.007 0.030 0.461 14 I N 2.571 123.146 120.570 0.008 0.000 2.229 14 I HA -0.561 3.608 4.170 -0.000 0.000 0.250 14 I C 1.426 177.553 176.117 0.017 0.000 1.096 14 I CA 3.590 64.895 61.300 0.008 0.000 1.358 14 I CB -0.418 37.588 38.000 0.010 0.000 1.047 14 I HN -0.370 7.767 8.210 0.007 0.077 0.422 15 Q N -2.083 117.732 119.800 0.026 0.000 2.083 15 Q HA -0.423 3.947 4.340 0.049 0.000 0.198 15 Q C 2.186 178.210 176.000 0.040 0.000 0.969 15 Q CA 3.216 59.043 55.803 0.040 0.000 0.838 15 Q CB -0.180 28.584 28.738 0.043 0.000 0.900 15 Q HN -0.286 7.981 8.270 0.023 0.016 0.436 16 Q N -1.068 118.749 119.800 0.028 0.000 2.135 16 Q HA -0.335 4.024 4.340 0.032 0.000 0.204 16 Q C 2.729 178.742 176.000 0.022 0.000 0.981 16 Q CA 2.955 58.773 55.803 0.026 0.000 0.856 16 Q CB -0.455 28.294 28.738 0.017 0.000 0.902 16 Q HN -0.239 7.949 8.270 0.023 0.096 0.425 17 Q N -0.737 119.070 119.800 0.012 0.000 2.049 17 Q HA -0.236 4.101 4.340 -0.003 0.000 0.198 17 Q C 2.577 178.579 176.000 0.004 0.000 0.971 17 Q CA 2.798 58.600 55.803 -0.002 0.000 0.833 17 Q CB 0.100 28.828 28.738 -0.017 0.000 0.896 17 Q HN -0.292 7.970 8.270 0.010 0.014 0.434 18 I N -1.322 119.256 120.570 0.013 0.000 2.657 18 I HA -0.467 3.684 4.170 -0.031 0.000 0.261 18 I C 1.556 177.740 176.117 0.111 0.000 1.212 18 I CA 3.368 64.685 61.300 0.028 0.000 1.453 18 I CB -0.594 37.431 38.000 0.042 0.000 1.092 18 I HN -0.740 7.478 8.210 0.015 0.000 0.452 19 L N -1.924 119.353 121.223 0.090 0.000 2.127 19 L HA -0.145 4.284 4.340 0.149 0.000 0.203 19 L C 1.728 178.647 176.870 0.082 0.000 1.080 19 L CA 1.910 56.813 54.840 0.104 0.000 0.768 19 L CB -0.307 41.797 42.059 0.075 0.000 0.924 19 L HN -0.587 7.500 8.230 0.060 0.179 0.444 20 A N -0.563 122.284 122.820 0.044 0.000 1.986 20 A HA -0.267 4.064 4.320 0.019 0.000 0.220 20 A C 1.580 179.165 177.584 0.003 0.000 1.171 20 A CA 2.638 54.685 52.037 0.017 0.000 0.640 20 A CB -1.003 17.995 19.000 -0.004 0.000 0.811 20 A HN -0.579 7.503 8.150 0.036 0.090 0.451 21 L N -3.769 117.467 121.223 0.023 0.000 2.046 21 L HA -0.286 3.990 4.340 -0.107 0.000 0.208 21 L C 2.445 179.288 176.870 -0.046 0.000 1.077 21 L CA 2.620 57.451 54.840 -0.015 0.000 0.747 21 L CB -0.154 41.967 42.059 0.103 0.000 0.896 21 L HN -0.453 7.779 8.230 0.048 0.027 0.432 22 S N -0.320 115.449 115.700 0.116 0.000 2.383 22 S HA -0.278 4.359 4.470 0.278 0.000 0.229 22 S C 0.461 175.122 174.600 0.102 0.000 1.030 22 S CA 2.816 61.114 58.200 0.163 0.000 1.002 22 S CB -0.099 63.207 63.200 0.176 0.000 0.829 22 S HN -0.552 7.775 8.310 0.175 0.088 0.467 23 A N -1.769 121.077 122.820 0.044 0.000 2.261 23 A HA 0.078 4.431 4.320 0.055 0.000 0.208 23 A C -0.896 176.679 177.584 -0.014 0.000 1.223 23 A CA 0.229 52.283 52.037 0.029 0.000 0.833 23 A CB -0.179 18.834 19.000 0.022 0.000 0.830 23 A HN -0.640 7.421 8.150 0.041 0.113 0.483 24 D N -1.321 119.025 120.400 -0.090 0.000 2.575 24 D HA 0.073 4.664 4.640 -0.082 0.000 0.236 24 D C -0.355 175.778 176.300 -0.279 0.000 1.075 24 D CA -0.745 53.160 54.000 -0.158 0.000 0.860 24 D CB 2.828 43.513 40.800 -0.193 0.000 1.475 24 D HN -0.444 7.625 8.370 -0.117 0.230 0.474 25 K N 1.170 121.490 120.400 -0.133 0.000 2.399 25 K HA 0.036 4.412 4.320 0.092 0.000 0.196 25 K C 1.115 177.679 176.600 -0.061 0.000 1.117 25 K CA 1.382 57.666 56.287 -0.004 0.000 0.965 25 K CB 0.589 33.162 32.500 0.122 0.000 0.983 25 K HN 0.239 8.440 8.250 -0.082 0.000 0.531 26 R N -0.295 120.149 120.500 -0.094 0.000 2.159 26 R HA -0.373 3.949 4.340 -0.029 0.000 0.237 26 R C 2.009 178.239 176.300 -0.116 0.000 1.131 26 R CA 3.241 59.297 56.100 -0.073 0.000 0.982 26 R CB -0.534 29.728 30.300 -0.064 0.000 0.868 26 R HN -0.361 8.020 8.270 -0.094 -0.168 0.453 27 N N 0.400 118.954 118.700 -0.244 0.000 2.171 27 N HA -0.232 4.411 4.740 -0.162 0.000 0.184 27 N C 1.114 176.488 175.510 -0.226 0.000 1.021 27 N CA 2.912 55.799 53.050 -0.271 0.000 0.854 27 N CB -0.619 37.633 38.487 -0.391 0.000 0.994 27 N HN -0.408 7.902 8.380 -0.317 -0.120 0.426 28 F N -3.670 116.196 119.950 -0.140 0.000 2.216 28 F HA -0.196 4.231 4.527 -0.450 -0.170 0.300 28 F C 1.969 177.699 175.800 -0.117 0.000 1.085 28 F CA 1.672 59.529 58.000 -0.237 0.000 1.326 28 F CB -0.503 38.424 39.000 -0.122 0.000 1.027 28 F HN -0.934 6.927 8.300 -0.594 0.083 0.497 29 L N -4.103 117.179 121.223 0.099 0.000 2.127 29 L HA -0.199 4.181 4.340 0.066 0.000 0.203 29 L C 0.482 177.354 176.870 0.002 0.000 1.080 29 L CA 1.030 55.900 54.840 0.051 0.000 0.768 29 L CB 0.272 42.356 42.059 0.041 0.000 0.924 29 L HN -0.850 7.404 8.230 0.071 0.018 0.444 30 R N -0.868 119.618 120.500 -0.023 0.000 2.585 30 R HA -0.179 4.140 4.340 -0.035 0.000 0.275 30 R C -1.290 174.975 176.300 -0.058 0.000 1.018 30 R CA 1.098 57.175 56.100 -0.040 0.000 1.072 30 R CB 1.174 31.447 30.300 -0.045 0.000 0.953 30 R HN -0.397 7.745 8.270 -0.030 0.110 0.419 31 D N 3.913 124.264 120.400 -0.081 0.000 2.671 31 D HA 0.270 4.808 4.640 -0.170 0.000 0.232 31 D C -1.685 174.482 176.300 -0.221 0.000 1.114 31 D CA -2.702 51.212 54.000 -0.144 0.000 0.858 31 D CB 2.042 42.782 40.800 -0.100 0.000 1.544 31 D HN -0.056 8.274 8.370 -0.067 0.000 0.471 32 P HA 0.185 4.341 4.420 -0.439 0.000 0.272 32 P C -1.646 175.494 177.300 -0.267 0.000 1.223 32 P CA -1.027 61.728 63.100 -0.574 0.000 0.784 32 P CB -0.578 30.303 31.700 -1.364 0.000 0.923 33 P HA 0.031 4.415 4.420 -0.060 0.000 0.288 33 P C -0.348 176.925 177.300 -0.044 0.000 1.291 33 P CA -0.732 62.326 63.100 -0.069 0.000 0.766 33 P CB 0.561 32.244 31.700 -0.028 0.000 1.242 34 A N -1.768 121.046 122.820 -0.010 0.000 1.901 34 A HA -0.048 4.281 4.320 0.016 0.000 0.210 34 A C 2.004 179.606 177.584 0.030 0.000 1.208 34 A CA 1.611 53.656 52.037 0.012 0.000 0.644 34 A CB 0.212 19.219 19.000 0.013 0.000 0.863 34 A HN -0.005 8.140 8.150 -0.009 0.000 0.454 35 G N -1.587 107.229 108.800 0.027 0.000 2.547 35 G HA2 -0.168 3.813 3.960 0.035 0.000 0.221 35 G HA3 -0.168 3.812 3.960 0.033 0.000 0.221 35 G C 0.285 175.219 174.900 0.057 0.000 1.140 35 G CA 0.613 45.735 45.100 0.037 0.000 0.760 35 G HN -0.177 8.124 8.290 0.018 0.000 0.583 36 V N 1.672 121.627 119.914 0.069 0.000 2.529 36 V HA -0.077 4.112 4.120 0.114 0.000 0.292 36 V C -0.643 175.540 176.094 0.148 0.000 1.028 36 V CA 0.537 62.907 62.300 0.116 0.000 1.074 36 V CB 0.566 32.476 31.823 0.146 0.000 0.958 36 V HN -0.560 7.649 8.190 0.049 0.010 0.481 37 Q N 9.530 129.425 119.800 0.158 0.000 2.678 37 Q HA 0.018 4.440 4.340 0.136 0.000 0.222 37 Q C -0.898 175.246 176.000 0.240 0.000 1.281 37 Q CA -0.609 55.287 55.803 0.156 0.000 0.994 37 Q CB -1.150 27.649 28.738 0.102 0.000 1.452 37 Q HN 0.345 8.700 8.270 0.141 0.000 0.570 38 F N 6.070 126.089 119.950 0.116 0.000 2.318 38 F HA 0.165 4.797 4.527 0.175 0.000 0.356 38 F C -1.791 174.115 175.800 0.177 0.000 1.109 38 F CA -1.845 56.258 58.000 0.171 0.000 1.234 38 F CB 0.206 39.342 39.000 0.226 0.000 1.545 38 F HN -0.449 8.019 8.300 0.329 0.030 0.534 39 N N 7.702 126.315 118.700 -0.145 0.000 2.498 39 N HA -0.109 4.611 4.740 -0.033 0.000 0.277 39 N C -1.396 173.940 175.510 -0.290 0.000 1.208 39 N CA 0.245 53.211 53.050 -0.141 0.000 1.029 39 N CB -0.843 37.592 38.487 -0.087 0.000 1.403 39 N HN 0.053 8.386 8.380 -0.078 0.000 0.500 40 F N 4.292 124.007 119.950 -0.391 0.000 2.420 40 F HA 0.176 4.449 4.527 -0.423 0.000 0.342 40 F C -1.216 174.562 175.800 -0.036 0.000 1.113 40 F CA -0.700 57.115 58.000 -0.308 0.000 1.059 40 F CB 2.036 40.952 39.000 -0.139 0.000 1.128 40 F HN -0.520 7.805 8.300 0.043 0.000 0.475 41 D N 8.854 128.701 120.400 -0.921 0.000 2.427 41 D HA 0.236 4.624 4.640 -0.420 0.000 0.226 41 D C -0.689 175.033 176.300 -0.962 0.000 1.076 41 D CA -0.938 52.646 54.000 -0.694 0.000 0.849 41 D CB 1.440 42.027 40.800 -0.356 0.000 1.052 41 D HN 0.230 8.113 8.370 -0.811 0.000 0.515 42 F N 7.028 126.495 119.950 -0.805 0.000 1.993 42 F HA -0.468 3.987 4.527 -0.120 0.000 0.297 42 F C 0.060 175.841 175.800 -0.031 0.000 1.177 42 F CA 4.180 62.059 58.000 -0.203 0.000 1.182 42 F CB 0.500 39.636 39.000 0.227 0.000 0.958 42 F HN 0.284 8.438 8.300 -0.244 0.000 0.496 43 D N -3.349 116.970 120.400 -0.135 0.000 2.286 43 D HA -0.445 3.977 4.640 -0.363 0.000 0.195 43 D C 1.392 177.578 176.300 -0.191 0.000 1.012 43 D CA 2.888 56.777 54.000 -0.185 0.000 0.901 43 D CB -0.643 40.182 40.800 0.040 0.000 0.903 43 D HN 0.393 9.001 8.370 0.398 0.000 0.451 44 Q N -2.024 117.637 119.800 -0.231 0.000 2.033 44 Q HA -0.105 4.136 4.340 -0.165 0.000 0.196 44 Q C 1.823 177.675 176.000 -0.247 0.000 0.970 44 Q CA 2.173 57.843 55.803 -0.222 0.000 0.828 44 Q CB 0.434 29.025 28.738 -0.244 0.000 0.895 44 Q HN -0.766 7.213 8.270 -0.253 0.139 0.440 45 M N -2.363 117.066 119.600 -0.285 0.000 2.505 45 M HA 0.091 4.459 4.480 -0.188 0.000 0.230 45 M C 1.723 177.963 176.300 -0.100 0.000 1.153 45 M CA -1.188 54.025 55.300 -0.145 0.000 0.997 45 M CB -1.175 31.399 32.600 -0.043 0.000 1.606 45 M HN 0.170 8.053 8.290 -0.388 0.175 0.481 46 Y N 3.628 123.629 120.300 -0.498 0.000 2.109 46 Y HA -0.187 3.892 4.550 -0.786 0.000 0.285 46 Y C -1.120 174.492 175.900 -0.480 0.000 1.131 46 Y CA 3.892 61.545 58.100 -0.746 0.000 1.121 46 Y CB -2.828 34.930 38.460 -1.171 0.000 0.987 46 Y HN 0.304 8.188 8.280 -0.319 0.204 0.495 47 P HA -0.149 3.583 4.420 -1.148 0.000 0.216 47 P C 1.647 178.667 177.300 -0.466 0.000 1.153 47 P CA 2.612 65.188 63.100 -0.873 0.000 0.844 47 P CB -0.457 30.888 31.700 -0.592 0.000 0.787 48 V N -0.595 119.131 119.914 -0.312 0.000 2.660 48 V HA -0.424 3.613 4.120 -0.138 0.000 0.257 48 V C 1.223 177.246 176.094 -0.119 0.000 1.088 48 V CA 3.209 65.415 62.300 -0.157 0.000 1.106 48 V CB -0.965 30.805 31.823 -0.090 0.000 0.686 48 V HN -0.015 7.988 8.190 -0.312 0.000 0.481 49 A N -1.933 120.697 122.820 -0.316 0.000 2.016 49 A HA -0.111 4.054 4.320 -0.258 0.000 0.217 49 A C 1.740 179.093 177.584 -0.385 0.000 1.162 49 A CA 2.347 54.026 52.037 -0.597 0.000 0.662 49 A CB -0.577 17.249 19.000 -1.957 0.000 0.812 49 A HN -0.736 7.006 8.150 -0.426 0.152 0.450 50 L N -1.866 119.172 121.223 -0.308 0.000 2.079 50 L HA -0.394 3.934 4.340 -0.021 0.000 0.210 50 L C 1.754 178.597 176.870 -0.045 0.000 1.081 50 L CA 2.821 57.586 54.840 -0.125 0.000 0.752 50 L CB -0.262 41.692 42.059 -0.176 0.000 0.896 50 L HN 0.106 7.929 8.230 -0.407 0.164 0.433 51 V N -2.276 117.603 119.914 -0.057 0.000 2.667 51 V HA -0.399 3.715 4.120 -0.009 0.000 0.252 51 V C 1.843 177.964 176.094 0.044 0.000 1.065 51 V CA 3.673 65.969 62.300 -0.007 0.000 1.083 51 V CB -0.202 31.614 31.823 -0.012 0.000 0.692 51 V HN -0.748 7.364 8.190 -0.103 0.016 0.468 52 M N -2.257 117.388 119.600 0.075 0.000 2.419 52 M HA -0.117 4.728 4.480 0.139 -0.282 0.264 52 M C 2.362 178.765 176.300 0.172 0.000 1.082 52 M CA 1.597 56.988 55.300 0.152 0.000 1.119 52 M CB -0.781 31.960 32.600 0.234 0.000 1.398 52 M HN -0.800 7.373 8.290 0.034 0.137 0.453 53 L N -0.666 120.654 121.223 0.161 0.000 2.022 53 L HA -0.269 4.178 4.340 0.177 0.000 0.204 53 L C 2.616 179.536 176.870 0.083 0.000 1.076 53 L CA 2.958 57.890 54.840 0.154 0.000 0.749 53 L CB -0.345 41.818 42.059 0.173 0.000 0.903 53 L HN -0.501 7.646 8.230 0.124 0.157 0.439 54 Q N -2.433 117.400 119.800 0.055 0.000 2.096 54 Q HA -0.399 3.952 4.340 0.018 0.000 0.208 54 Q C 1.427 177.449 176.000 0.037 0.000 0.993 54 Q CA 2.537 58.358 55.803 0.030 0.000 0.862 54 Q CB -0.616 28.131 28.738 0.016 0.000 0.915 54 Q HN -0.614 7.687 8.270 0.053 0.000 0.416 55 E N -1.878 118.353 120.200 0.051 0.000 2.072 55 E HA -0.197 4.178 4.350 0.041 0.000 0.191 55 E C 0.251 176.889 176.600 0.064 0.000 0.985 55 E CA 1.580 58.012 56.400 0.054 0.000 0.801 55 E CB 0.124 29.862 29.700 0.064 0.000 0.750 55 E HN -0.740 7.651 8.360 0.057 0.003 0.452 56 D N 1.584 122.034 120.400 0.083 0.000 2.473 56 D HA 0.239 4.925 4.640 0.077 0.000 0.226 56 D C 0.022 176.365 176.300 0.071 0.000 1.089 56 D CA -0.883 53.170 54.000 0.089 0.000 0.883 56 D CB 0.424 41.301 40.800 0.129 0.000 1.029 56 D HN -0.610 7.732 8.370 0.095 0.085 0.517 57 E N 3.189 123.418 120.200 0.050 0.000 2.110 57 E HA -0.291 4.071 4.350 0.021 0.000 0.193 57 E C 0.832 177.453 176.600 0.036 0.000 0.988 57 E CA 3.061 59.479 56.400 0.031 0.000 0.804 57 E CB -0.340 29.372 29.700 0.020 0.000 0.745 57 E HN 0.280 8.668 8.360 0.047 0.000 0.458 58 L N -0.693 120.563 121.223 0.055 0.000 2.083 58 L HA -0.305 4.070 4.340 0.057 0.000 0.209 58 L C 2.046 178.967 176.870 0.086 0.000 1.083 58 L CA 2.578 57.459 54.840 0.069 0.000 0.752 58 L CB -0.556 41.551 42.059 0.080 0.000 0.899 58 L HN -0.259 7.992 8.230 0.059 0.014 0.433 59 L N -4.426 116.851 121.223 0.091 0.000 2.201 59 L HA -0.295 4.134 4.340 0.148 0.000 0.212 59 L C 1.147 178.001 176.870 -0.027 0.000 1.105 59 L CA 2.817 57.704 54.840 0.077 0.000 0.775 59 L CB -0.670 41.444 42.059 0.092 0.000 0.913 59 L HN 0.200 8.388 8.230 0.094 0.099 0.440 60 S N -1.344 114.351 115.700 -0.008 0.000 2.324 60 S HA -0.277 4.134 4.470 -0.099 0.000 0.210 60 S C 1.893 176.456 174.600 -0.061 0.000 1.027 60 S CA 2.793 60.961 58.200 -0.052 0.000 0.945 60 S CB 0.119 63.307 63.200 -0.020 0.000 0.908 60 S HN -0.929 7.257 8.310 0.026 0.140 0.496 61 K N 1.898 122.282 120.400 -0.025 0.000 2.189 61 K HA -0.383 3.933 4.320 -0.007 0.000 0.207 61 K C 2.950 179.564 176.600 0.023 0.000 1.046 61 K CA 3.044 59.332 56.287 0.002 0.000 0.928 61 K CB -0.313 32.193 32.500 0.011 0.000 0.720 61 K HN 0.262 8.502 8.250 -0.016 0.000 0.458 62 M N -2.548 117.050 119.600 -0.003 0.000 2.102 62 M HA -0.195 4.300 4.480 0.025 0.000 0.259 62 M C 1.449 177.642 176.300 -0.178 0.000 1.083 62 M CA 2.202 57.497 55.300 -0.009 0.000 1.141 62 M CB -0.500 32.171 32.600 0.118 0.000 1.318 62 M HN -0.561 7.704 8.290 -0.000 0.025 0.421 63 R N -0.058 120.184 120.500 -0.430 0.000 2.159 63 R HA -0.479 3.109 4.340 -1.255 0.000 0.252 63 R C 2.019 177.990 176.300 -0.548 0.000 1.144 63 R CA 3.329 58.863 56.100 -0.944 0.000 0.961 63 R CB -0.380 29.084 30.300 -1.393 0.000 0.877 63 R HN -0.839 7.224 8.270 -0.344 0.000 0.444 64 F N -2.834 116.865 119.950 -0.417 0.000 2.095 64 F HA -0.288 4.068 4.527 -0.284 0.000 0.298 64 F C 2.172 177.848 175.800 -0.208 0.000 1.104 64 F CA 3.242 61.081 58.000 -0.268 0.000 1.232 64 F CB 0.037 38.937 39.000 -0.166 0.000 0.987 64 F HN -0.086 8.162 8.300 -0.080 0.004 0.475 65 A N -2.078 120.686 122.820 -0.093 0.000 2.208 65 A HA 0.027 4.228 4.320 -0.197 0.000 0.209 65 A C 0.448 177.946 177.584 -0.144 0.000 1.161 65 A CA 1.504 53.466 52.037 -0.126 0.000 0.782 65 A CB -0.277 18.711 19.000 -0.020 0.000 0.816 65 A HN -0.282 7.789 8.150 0.006 0.082 0.477 66 L N -4.275 116.832 121.223 -0.193 0.000 2.857 66 L HA 0.267 4.560 4.340 -0.079 0.000 0.249 66 L C -1.551 175.186 176.870 -0.222 0.000 1.172 66 L CA -0.687 54.062 54.840 -0.151 0.000 0.980 66 L CB 0.422 42.428 42.059 -0.088 0.000 1.299 66 L HN -0.163 7.712 8.230 -0.253 0.204 0.535 67 V N -2.594 117.134 119.914 -0.311 0.000 2.903 67 V HA 0.287 4.399 4.120 -0.210 -0.118 0.289 67 V C -2.622 173.275 176.094 -0.328 0.000 1.355 67 V CA -2.231 59.884 62.300 -0.308 0.000 0.953 67 V CB 4.161 35.715 31.823 -0.448 0.000 1.102 67 V HN -0.985 6.935 8.190 -0.333 0.071 0.435 68 P HA 0.099 4.710 4.420 -0.147 -0.279 0.239 68 P C 0.065 177.285 177.300 -0.134 0.000 1.184 68 P CA -0.106 62.898 63.100 -0.162 0.000 0.760 68 P CB 0.257 31.881 31.700 -0.126 0.000 0.884 69 K N -2.610 117.691 120.400 -0.164 0.000 2.148 69 K HA -0.283 3.972 4.320 -0.108 0.000 0.213 69 K C 0.008 176.567 176.600 -0.069 0.000 1.050 69 K CA 2.324 58.540 56.287 -0.118 0.000 0.932 69 K CB -0.253 32.170 32.500 -0.129 0.000 0.717 69 K HN 0.167 8.199 8.250 -0.224 0.084 0.462 70 L N -4.990 116.198 121.223 -0.057 0.000 2.630 70 L HA 0.094 4.432 4.340 -0.004 0.000 0.180 70 L C 0.694 177.562 176.870 -0.003 0.000 1.221 70 L CA 0.542 55.379 54.840 -0.005 0.000 0.853 70 L CB 1.502 43.591 42.059 0.051 0.000 1.172 70 L HN -0.588 7.534 8.230 -0.090 0.054 0.508 71 V N -7.542 112.376 119.914 0.007 0.000 3.155 71 V HA 0.461 4.580 4.120 -0.002 0.000 0.313 71 V C -1.457 174.624 176.094 -0.022 0.000 1.162 71 V CA -2.387 59.920 62.300 0.012 0.000 1.048 71 V CB 2.753 34.612 31.823 0.059 0.000 1.092 71 V HN -0.663 7.533 8.190 0.010 0.000 0.447 72 K N 1.142 121.532 120.400 -0.017 0.000 2.350 72 K HA -0.060 4.219 4.320 -0.069 0.000 0.279 72 K C 1.112 177.698 176.600 -0.025 0.000 1.027 72 K CA 0.326 56.586 56.287 -0.044 0.000 0.969 72 K CB 0.229 32.696 32.500 -0.055 0.000 0.954 72 K HN 0.360 8.608 8.250 -0.004 0.000 0.474 73 E N 4.656 124.823 120.200 -0.055 0.000 2.197 73 E HA -0.551 3.684 4.350 -0.192 0.000 0.205 73 E C 1.848 178.585 176.600 0.227 0.000 1.029 73 E CA 4.349 60.751 56.400 0.003 0.000 0.828 73 E CB -0.007 29.763 29.700 0.117 0.000 0.737 73 E HN 0.720 9.034 8.360 -0.075 0.000 0.464 74 E N -1.480 118.732 120.200 0.021 0.000 2.006 74 E HA -0.239 4.151 4.350 0.068 0.000 0.192 74 E C 2.119 178.896 176.600 0.295 0.000 0.993 74 E CA 2.829 59.186 56.400 -0.072 0.000 0.808 74 E CB -0.438 28.911 29.700 -0.585 0.000 0.764 74 E HN 0.160 8.433 8.360 -0.113 0.019 0.449 75 V N -0.815 119.183 119.914 0.141 0.000 2.250 75 V HA -0.509 3.698 4.120 0.145 0.000 0.250 75 V C 1.844 178.039 176.094 0.168 0.000 1.060 75 V CA 3.348 65.731 62.300 0.139 0.000 1.030 75 V CB -0.529 31.336 31.823 0.070 0.000 0.643 75 V HN -0.404 7.811 8.190 0.042 0.000 0.445 76 F N 1.433 121.375 119.950 -0.015 0.000 2.087 76 F HA -0.311 4.343 4.527 -0.030 -0.146 0.299 76 F C 1.435 177.232 175.800 -0.004 0.000 1.100 76 F CA 3.357 61.288 58.000 -0.114 0.000 1.226 76 F CB -0.092 38.657 39.000 -0.418 0.000 0.983 76 F HN 0.017 8.449 8.300 0.220 0.000 0.479 77 W N -4.834 116.791 121.300 0.542 0.000 2.525 77 W HA -0.367 4.539 4.660 0.410 0.000 0.259 77 W C 1.975 178.613 176.519 0.200 0.000 1.253 77 W CA 1.589 59.229 57.345 0.491 0.000 1.262 77 W CB 0.013 29.935 29.460 0.770 0.000 1.122 77 W HN -0.452 8.083 8.180 0.591 0.000 0.607 78 R N 0.046 120.616 120.500 0.117 0.000 2.052 78 R HA -0.243 3.079 4.340 -1.696 0.000 0.224 78 R C 1.471 177.688 176.300 -0.139 0.000 1.149 78 R CA 2.833 58.613 56.100 -0.532 0.000 0.962 78 R CB -0.201 29.919 30.300 -0.300 0.000 0.856 78 R HN 0.091 8.299 8.270 0.248 0.211 0.433 79 N N -0.271 118.396 118.700 -0.055 0.000 2.120 79 N HA -0.359 4.334 4.740 -0.079 0.000 0.188 79 N C 2.016 177.545 175.510 0.031 0.000 1.024 79 N CA 3.000 56.027 53.050 -0.038 0.000 0.852 79 N CB -0.808 37.644 38.487 -0.057 0.000 1.003 79 N HN -0.006 8.351 8.380 -0.038 0.000 0.424 80 Y N 2.058 122.267 120.300 -0.151 0.000 2.053 80 Y HA -0.392 4.046 4.550 -0.187 0.000 0.277 80 Y C 1.786 177.694 175.900 0.013 0.000 1.159 80 Y CA 3.221 61.230 58.100 -0.152 0.000 1.125 80 Y CB -0.058 38.240 38.460 -0.271 0.000 0.969 80 Y HN -0.288 7.989 8.280 -0.004 0.000 0.492 81 F N -2.766 117.231 119.950 0.078 0.000 2.069 81 F HA -0.484 3.980 4.527 -0.106 0.000 0.298 81 F C 1.839 177.644 175.800 0.008 0.000 1.113 81 F CA 3.138 61.173 58.000 0.058 0.000 1.214 81 F CB -0.684 38.515 39.000 0.332 0.000 0.978 81 F HN -0.803 7.658 8.300 0.268 0.000 0.474 82 Y N -0.243 120.066 120.300 0.015 0.000 2.038 82 Y HA -0.663 3.235 4.550 -1.088 0.000 0.266 82 Y C 1.844 177.553 175.900 -0.319 0.000 1.220 82 Y CA 4.247 62.007 58.100 -0.566 0.000 1.107 82 Y CB -0.182 37.818 38.460 -0.767 0.000 0.932 82 Y HN -0.033 8.419 8.280 0.287 0.000 0.500 83 R N -2.910 117.391 120.500 -0.333 0.000 2.081 83 R HA -0.335 3.673 4.340 -0.553 0.000 0.235 83 R C 2.507 178.639 176.300 -0.280 0.000 1.131 83 R CA 3.190 59.068 56.100 -0.370 0.000 0.960 83 R CB -0.732 29.437 30.300 -0.217 0.000 0.856 83 R HN -0.650 7.559 8.270 -0.102 0.000 0.436 84 V N -0.405 119.380 119.914 -0.215 0.000 2.220 84 V HA -0.487 3.541 4.120 -0.153 0.000 0.246 84 V C 1.692 177.757 176.094 -0.049 0.000 1.049 84 V CA 4.542 66.766 62.300 -0.127 0.000 1.003 84 V CB -0.778 31.009 31.823 -0.061 0.000 0.634 84 V HN -0.804 7.161 8.190 -0.232 0.085 0.444 85 S N -0.862 114.855 115.700 0.028 0.000 2.400 85 S HA -0.390 4.119 4.470 0.066 0.000 0.234 85 S C 2.146 176.724 174.600 -0.037 0.000 1.049 85 S CA 3.342 61.572 58.200 0.050 0.000 1.039 85 S CB -0.507 62.808 63.200 0.191 0.000 0.856 85 S HN -0.148 8.225 8.310 0.104 0.000 0.465 86 L N -0.905 120.227 121.223 -0.151 0.000 2.046 86 L HA -0.339 3.922 4.340 -0.132 0.000 0.208 86 L C 2.062 178.869 176.870 -0.106 0.000 1.077 86 L CA 2.966 57.704 54.840 -0.171 0.000 0.747 86 L CB -0.389 41.490 42.059 -0.300 0.000 0.896 86 L HN -0.741 7.249 8.230 -0.232 0.101 0.432 87 I N -0.732 119.779 120.570 -0.099 0.000 2.163 87 I HA -0.540 3.590 4.170 -0.066 0.000 0.240 87 I C 1.961 178.056 176.117 -0.036 0.000 1.081 87 I CA 4.170 65.431 61.300 -0.065 0.000 1.353 87 I CB -0.387 37.576 38.000 -0.062 0.000 1.054 87 I HN 0.012 8.043 8.210 -0.121 0.106 0.407 88 K N -1.577 118.810 120.400 -0.021 0.000 2.002 88 K HA -0.422 3.897 4.320 -0.002 0.000 0.209 88 K C 2.650 179.246 176.600 -0.006 0.000 1.048 88 K CA 3.373 59.657 56.287 -0.004 0.000 0.930 88 K CB -0.417 32.091 32.500 0.013 0.000 0.714 88 K HN -0.412 7.823 8.250 -0.024 0.000 0.438 89 Q N -1.067 118.728 119.800 -0.008 0.000 2.077 89 Q HA -0.368 3.973 4.340 0.001 0.000 0.206 89 Q C 1.941 177.934 176.000 -0.012 0.000 0.989 89 Q CA 2.806 58.605 55.803 -0.006 0.000 0.853 89 Q CB -0.492 28.244 28.738 -0.003 0.000 0.907 89 Q HN 0.045 8.202 8.270 -0.010 0.106 0.418 90 S N -0.667 115.020 115.700 -0.022 0.000 2.378 90 S HA -0.465 3.993 4.470 -0.021 0.000 0.229 90 S C 1.635 176.227 174.600 -0.014 0.000 1.052 90 S CA 3.328 61.515 58.200 -0.022 0.000 1.084 90 S CB -0.552 62.629 63.200 -0.031 0.000 0.950 90 S HN -0.235 8.056 8.310 -0.032 0.000 0.440 91 A N -0.674 122.139 122.820 -0.012 0.000 1.969 91 A HA -0.400 3.916 4.320 -0.008 0.000 0.223 91 A C 1.429 179.010 177.584 -0.005 0.000 1.218 91 A CA 2.839 54.872 52.037 -0.007 0.000 0.667 91 A CB -0.960 18.037 19.000 -0.004 0.000 0.826 91 A HN -0.241 7.900 8.150 -0.014 0.000 0.472 92 Q N -2.499 117.299 119.800 -0.004 0.000 2.084 92 Q HA -0.174 4.165 4.340 -0.002 0.000 0.194 92 Q C 2.352 178.350 176.000 -0.003 0.000 0.969 92 Q CA 1.668 57.469 55.803 -0.003 0.000 0.829 92 Q CB 0.640 29.378 28.738 -0.001 0.000 0.904 92 Q HN -0.467 7.690 8.270 -0.005 0.110 0.464 93 L N -0.279 120.942 121.223 -0.004 0.000 2.085 93 L HA -0.303 4.036 4.340 -0.001 0.000 0.218 93 L C 2.212 179.079 176.870 -0.004 0.000 1.080 93 L CA 2.987 57.825 54.840 -0.004 0.000 0.776 93 L CB 0.109 42.164 42.059 -0.006 0.000 0.891 93 L HN -0.053 8.174 8.230 -0.004 0.000 0.437 94 T N -2.075 112.475 114.554 -0.006 0.000 3.535 94 T HA -0.116 4.230 4.350 -0.006 0.000 0.238 94 T C 0.288 174.985 174.700 -0.004 0.000 0.909 94 T CA -0.783 61.313 62.100 -0.006 0.000 0.928 94 T CB -1.046 67.817 68.868 -0.008 0.000 1.134 94 T HN 0.126 8.246 8.240 -0.008 0.115 0.627 95 S N 0.929 116.627 115.700 -0.003 0.000 2.378 95 S HA -0.386 4.082 4.470 -0.002 0.000 0.229 95 S C 0.626 175.224 174.600 -0.002 0.000 1.052 95 S CA 2.652 60.851 58.200 -0.002 0.000 1.084 95 S CB 0.252 63.452 63.200 -0.001 0.000 0.950 95 S HN -0.133 8.050 8.310 -0.003 0.125 0.440 96 G N -0.996 107.803 108.800 -0.002 0.000 3.358 96 G HA2 -0.021 3.937 3.960 -0.002 0.000 0.106 96 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.106 96 G C -2.962 171.937 174.900 -0.002 0.000 1.614 96 G CA -0.099 45.000 45.100 -0.002 0.000 1.046 96 G HN 0.086 8.375 8.290 -0.002 0.000 0.320 97 P HA 0.146 4.566 4.420 -0.001 0.000 0.271 97 P C -1.082 176.218 177.300 -0.001 0.000 1.216 97 P CA -0.111 62.989 63.100 -0.001 0.000 0.771 97 P CB 0.429 32.129 31.700 -0.000 0.000 0.864 98 S N 3.722 119.422 115.700 -0.000 0.000 2.433 98 S HA 0.228 4.698 4.470 0.000 0.000 0.310 98 S C -0.545 174.056 174.600 0.001 0.000 1.097 98 S CA -0.205 57.995 58.200 -0.000 0.000 1.103 98 S CB 0.869 64.069 63.200 -0.001 0.000 0.992 98 S HN 0.128 8.438 8.310 -0.001 0.000 0.469 99 S N 2.250 117.950 115.700 0.001 0.000 2.570 99 S HA 0.428 4.899 4.470 0.002 0.000 0.286 99 S C -0.273 174.329 174.600 0.003 0.000 1.099 99 S CA -0.189 58.012 58.200 0.002 0.000 0.913 99 S CB 1.300 64.501 63.200 0.002 0.000 1.085 99 S HN 0.128 8.439 8.310 0.001 0.000 0.480 100 G N 0.000 108.802 108.800 0.003 0.000 5.446 100 G HA2 0.000 nan 3.960 nan 0.000 0.244 100 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 100 G CA 0.000 45.102 45.100 0.004 0.000 0.502 100 G HN 0.000 8.292 8.290 0.003 0.000 0.925