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 2dlu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPET VCWGHVEEVE LINDGSGLGF GIVGGKTSGV VVRTIVPGGL DATA SEQUENCE ADRDGRLQTG DHILKIGGTN VQGMTSEQVA QVLRNCGNSV RMLVARDPAG DATA SEQUENCE DISVTSGPSS G 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 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.900 174.900 -0.000 0.000 0.946 1 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 2 S N 1.197 116.897 115.700 -0.000 0.000 2.369 2 S HA -0.189 4.280 4.470 -0.000 0.000 0.225 2 S C 0.719 175.319 174.600 0.000 0.000 1.043 2 S CA 1.889 60.089 58.200 -0.000 0.000 1.074 2 S CB 0.459 63.659 63.200 -0.001 0.000 0.962 2 S HN 0.123 8.432 8.310 -0.001 0.000 0.433 3 S N -0.113 115.587 115.700 0.001 0.000 2.508 3 S HA 0.040 4.511 4.470 0.001 0.000 0.284 3 S C 0.048 174.649 174.600 0.002 0.000 1.192 3 S CA -0.762 57.439 58.200 0.001 0.000 1.070 3 S CB 0.605 63.806 63.200 0.002 0.000 1.004 3 S HN -0.632 7.678 8.310 0.001 0.000 0.493 4 G N 4.506 113.307 108.800 0.002 0.000 2.723 4 G HA2 -0.415 3.546 3.960 0.002 0.000 0.356 4 G HA3 -0.415 3.546 3.960 0.002 0.000 0.356 4 G C -0.794 174.108 174.900 0.002 0.000 1.164 4 G CA 1.105 46.207 45.100 0.002 0.000 0.939 4 G HN 0.286 8.577 8.290 0.001 0.000 0.570 5 S N -0.206 115.495 115.700 0.002 0.000 2.564 5 S HA 0.208 4.679 4.470 0.002 0.000 0.274 5 S C -1.434 173.167 174.600 0.003 0.000 1.124 5 S CA -0.372 57.829 58.200 0.002 0.000 0.869 5 S CB 1.073 64.275 63.200 0.003 0.000 1.105 5 S HN -0.293 8.019 8.310 0.003 0.000 0.472 6 S N 1.550 117.252 115.700 0.003 0.000 2.586 6 S HA 0.606 5.078 4.470 0.004 0.000 0.277 6 S C -2.275 172.326 174.600 0.002 0.000 1.131 6 S CA -0.351 57.850 58.200 0.003 0.000 0.848 6 S CB 0.787 63.988 63.200 0.002 0.000 1.091 6 S HN 0.367 8.678 8.310 0.002 0.000 0.453 7 G N 1.142 109.944 108.800 0.003 0.000 2.620 7 G HA2 0.396 4.357 3.960 0.002 0.000 0.301 7 G HA3 0.396 4.359 3.960 0.005 0.000 0.301 7 G C -2.589 172.312 174.900 0.003 0.000 1.347 7 G CA -0.481 44.621 45.100 0.003 0.000 0.971 7 G HN -0.057 8.235 8.290 0.004 0.000 0.488 8 P HA 0.105 4.522 4.420 -0.004 0.000 0.272 8 P C -1.365 175.938 177.300 0.005 0.000 1.223 8 P CA -0.747 62.353 63.100 -0.000 0.000 0.784 8 P CB 0.832 32.531 31.700 -0.002 0.000 0.923 9 E N 1.091 121.294 120.200 0.005 0.000 2.129 9 E HA 0.221 4.585 4.350 0.022 0.000 0.268 9 E C -0.620 175.996 176.600 0.027 0.000 0.900 9 E CA -0.968 55.443 56.400 0.018 0.000 0.755 9 E CB 1.166 30.877 29.700 0.019 0.000 1.117 9 E HN 0.164 8.521 8.360 -0.004 0.000 0.410 10 T N 4.676 119.254 114.554 0.040 0.000 2.788 10 T HA 0.243 4.628 4.350 0.058 0.000 0.296 10 T C -0.942 173.813 174.700 0.093 0.000 1.009 10 T CA -0.128 62.007 62.100 0.058 0.000 0.949 10 T CB 0.421 69.312 68.868 0.039 0.000 0.946 10 T HN 0.250 8.512 8.240 0.036 0.000 0.453 11 V N 4.352 124.369 119.914 0.172 0.000 2.823 11 V HA 0.204 4.392 4.120 0.115 0.000 0.312 11 V C -0.643 175.598 176.094 0.245 0.000 1.072 11 V CA -1.723 60.704 62.300 0.211 0.000 0.937 11 V CB 2.880 34.880 31.823 0.295 0.000 1.013 11 V HN 0.229 8.537 8.190 0.197 0.000 0.430 12 C N 5.973 125.305 119.300 0.053 0.000 2.447 12 C HA -0.235 4.238 4.460 0.023 0.000 0.402 12 C C -0.366 174.530 174.990 -0.157 0.000 1.473 12 C CA 1.375 60.370 59.018 -0.038 0.000 1.402 12 C CB -0.102 27.568 27.740 -0.116 0.000 2.435 12 C HN 0.306 8.546 8.230 0.017 0.000 0.626 13 W N 5.101 126.388 121.300 -0.022 0.000 3.038 13 W HA 0.185 4.834 4.660 -0.018 0.000 0.347 13 W C -1.276 175.243 176.519 -0.000 0.000 1.219 13 W CA -0.762 56.575 57.345 -0.013 0.000 1.142 13 W CB 3.082 32.535 29.460 -0.010 0.000 1.484 13 W HN -0.606 7.690 8.180 0.193 0.000 0.586 14 G N -1.079 107.959 108.800 0.397 0.000 2.784 14 G HA2 0.128 4.184 3.960 0.159 0.000 0.208 14 G HA3 0.128 4.452 3.960 0.302 -0.182 0.208 14 G C -0.938 174.116 174.900 0.258 0.000 1.120 14 G CA 0.620 45.887 45.100 0.278 0.000 0.774 14 G HN 0.405 9.070 8.290 0.625 0.000 0.528 15 H N -0.553 118.634 119.070 0.194 0.000 3.287 15 H HA 0.138 4.726 4.556 0.053 0.000 0.330 15 H C -1.906 173.405 175.328 -0.028 0.000 1.064 15 H CA -0.166 55.926 56.048 0.073 0.000 1.544 15 H CB 3.222 33.020 29.762 0.059 0.000 1.918 15 H HN -0.437 8.131 8.280 0.479 0.000 0.477 16 V N 5.628 125.527 119.914 -0.025 0.000 2.357 16 V HA 0.233 4.208 4.120 -0.241 0.000 0.284 16 V C -1.115 174.924 176.094 -0.091 0.000 1.018 16 V CA -0.579 61.640 62.300 -0.134 0.000 0.841 16 V CB 0.979 32.713 31.823 -0.148 0.000 0.991 16 V HN 0.244 8.403 8.190 -0.050 0.000 0.437 17 E N 8.807 128.945 120.200 -0.103 0.000 2.292 17 E HA 0.330 4.646 4.350 -0.057 0.000 0.272 17 E C -2.451 174.096 176.600 -0.088 0.000 0.881 17 E CA -1.705 54.654 56.400 -0.070 0.000 0.754 17 E CB 4.440 34.120 29.700 -0.034 0.000 1.201 17 E HN 0.257 8.528 8.360 -0.149 0.000 0.425 18 E N 5.274 125.433 120.200 -0.068 0.000 2.227 18 E HA 0.156 4.571 4.350 -0.082 -0.113 0.282 18 E C -1.179 175.387 176.600 -0.056 0.000 1.015 18 E CA -0.261 56.100 56.400 -0.065 0.000 0.823 18 E CB 1.466 31.136 29.700 -0.049 0.000 1.081 18 E HN 0.342 8.670 8.360 -0.054 0.000 0.396 19 V N 6.755 126.631 119.914 -0.063 0.000 2.448 19 V HA 0.177 4.270 4.120 -0.045 0.000 0.295 19 V C -2.042 174.033 176.094 -0.033 0.000 1.025 19 V CA -0.744 61.523 62.300 -0.055 0.000 0.859 19 V CB 2.001 33.771 31.823 -0.088 0.000 0.988 19 V HN 0.199 8.345 8.190 -0.073 0.000 0.431 20 E N 7.086 127.277 120.200 -0.016 0.000 2.114 20 E HA 0.537 5.101 4.350 0.005 -0.211 0.266 20 E C -1.179 175.430 176.600 0.016 0.000 0.896 20 E CA -2.070 54.331 56.400 0.001 0.000 0.750 20 E CB 0.956 30.656 29.700 -0.000 0.000 1.121 20 E HN 0.201 8.550 8.360 -0.018 0.000 0.413 21 L N 5.606 126.851 121.223 0.038 0.000 2.329 21 L HA 0.316 4.682 4.340 0.043 0.000 0.279 21 L C -1.340 175.559 176.870 0.048 0.000 1.014 21 L CA -0.921 53.954 54.840 0.057 0.000 0.814 21 L CB 2.229 44.357 42.059 0.115 0.000 1.257 21 L HN 0.622 8.878 8.230 0.043 0.000 0.424 22 I N 1.472 122.064 120.570 0.036 0.000 2.355 22 I HA 0.155 4.506 4.170 0.024 -0.166 0.288 22 I C -1.140 174.989 176.117 0.020 0.000 0.999 22 I CA -1.386 59.928 61.300 0.024 0.000 1.163 22 I CB 1.172 39.181 38.000 0.016 0.000 1.316 22 I HN 0.244 8.475 8.210 0.035 0.000 0.454 23 N N 8.272 126.980 118.700 0.014 0.000 2.429 23 N HA -0.249 4.493 4.740 0.003 0.000 0.271 23 N C -0.772 174.738 175.510 0.001 0.000 1.272 23 N CA 1.131 54.183 53.050 0.003 0.000 0.921 23 N CB 0.501 38.983 38.487 -0.007 0.000 1.128 23 N HN 0.130 8.417 8.380 0.015 0.102 0.481 24 D N 5.307 125.707 120.400 0.001 0.000 2.706 24 D HA 0.015 4.655 4.640 0.001 0.000 0.236 24 D C 0.458 176.756 176.300 -0.004 0.000 1.231 24 D CA -0.517 53.483 54.000 0.000 0.000 0.828 24 D CB -0.127 40.675 40.800 0.003 0.000 1.015 24 D HN 0.065 8.436 8.370 0.002 0.000 0.484 25 G N -0.422 108.374 108.800 -0.008 0.000 2.417 25 G HA2 -0.450 3.503 3.960 -0.011 0.000 0.233 25 G HA3 -0.450 3.505 3.960 -0.008 0.000 0.233 25 G C 0.132 175.023 174.900 -0.015 0.000 1.103 25 G CA 0.702 45.796 45.100 -0.010 0.000 0.647 25 G HN 0.166 8.545 8.290 -0.008 -0.094 0.512 26 S N 2.356 118.048 115.700 -0.014 0.000 2.345 26 S HA 0.014 4.473 4.470 -0.018 0.000 0.219 26 S C 0.701 175.283 174.600 -0.030 0.000 1.031 26 S CA 1.041 59.230 58.200 -0.018 0.000 0.984 26 S CB 0.358 63.551 63.200 -0.011 0.000 0.874 26 S HN 0.151 8.346 8.310 -0.009 0.109 0.451 27 G N -1.607 107.174 108.800 -0.032 0.000 2.359 27 G HA2 -0.028 3.979 3.960 -0.058 0.000 0.314 27 G HA3 -0.028 3.887 3.960 -0.075 0.000 0.314 27 G C -0.548 174.318 174.900 -0.057 0.000 1.364 27 G CA -0.885 44.180 45.100 -0.057 0.000 0.978 27 G HN -0.737 7.541 8.290 -0.020 0.000 0.615 28 L N 0.560 121.715 121.223 -0.114 0.000 2.013 28 L HA -0.305 4.052 4.340 0.029 0.000 0.212 28 L C 0.881 177.756 176.870 0.008 0.000 1.073 28 L CA 1.455 56.245 54.840 -0.084 0.000 0.753 28 L CB 0.142 41.964 42.059 -0.394 0.000 0.890 28 L HN 0.287 8.421 8.230 -0.160 0.000 0.432 29 G N -6.445 102.300 108.800 -0.091 0.000 2.207 29 G HA2 -0.299 3.649 3.960 -0.019 0.000 0.216 29 G HA3 -0.299 3.700 3.960 0.066 0.000 0.216 29 G C -1.132 173.845 174.900 0.129 0.000 1.053 29 G CA -0.301 44.809 45.100 0.017 0.000 0.764 29 G HN -0.124 8.043 8.290 -0.205 0.000 0.495 30 F N -4.220 115.724 119.950 -0.010 0.000 2.652 30 F HA 0.576 5.259 4.527 -0.012 -0.163 0.320 30 F C -1.912 173.880 175.800 -0.013 0.000 1.115 30 F CA -1.779 56.213 58.000 -0.012 0.000 1.053 30 F CB 1.494 40.485 39.000 -0.015 0.000 1.297 30 F HN -0.718 7.357 8.300 -0.375 0.000 0.471 31 G N 0.935 109.828 108.800 0.155 0.000 2.528 31 G HA2 0.283 4.206 3.960 -0.062 0.000 0.289 31 G HA3 0.283 4.272 3.960 0.048 0.000 0.289 31 G C -1.498 173.522 174.900 0.201 0.000 1.192 31 G CA -1.536 43.607 45.100 0.071 0.000 0.921 31 G HN 0.595 8.895 8.290 0.186 0.101 0.512 32 I N -4.392 116.244 120.570 0.109 0.000 2.846 32 I HA 0.972 5.448 4.170 0.160 -0.210 0.307 32 I C -1.645 174.508 176.117 0.060 0.000 1.053 32 I CA -2.208 59.165 61.300 0.121 0.000 1.050 32 I CB 4.290 42.364 38.000 0.122 0.000 1.239 32 I HN -0.190 8.045 8.210 0.042 0.000 0.439 33 V N 0.683 120.624 119.914 0.045 0.000 2.711 33 V HA 0.321 4.456 4.120 0.025 0.000 0.304 33 V C -1.404 174.704 176.094 0.022 0.000 1.097 33 V CA -1.830 60.486 62.300 0.026 0.000 0.906 33 V CB 3.893 35.725 31.823 0.016 0.000 1.015 33 V HN 0.450 8.575 8.190 0.048 0.094 0.427 34 G N 7.335 116.150 108.800 0.025 0.000 3.008 34 G HA2 0.055 4.036 3.960 0.035 0.000 0.272 34 G HA3 0.055 4.032 3.960 0.029 0.000 0.272 34 G C -0.718 174.200 174.900 0.030 0.000 0.764 34 G CA -0.085 45.032 45.100 0.030 0.000 2.029 34 G HN 0.416 8.720 8.290 0.023 0.000 0.587 35 G N 3.368 112.186 108.800 0.029 0.000 2.547 35 G HA2 -0.144 3.833 3.960 0.028 0.000 0.214 35 G HA3 -0.144 3.833 3.960 0.029 0.000 0.214 35 G C -0.254 174.679 174.900 0.055 0.000 1.254 35 G CA 0.692 45.813 45.100 0.035 0.000 0.817 35 G HN -0.284 7.979 8.290 0.022 0.040 0.551 36 K N -1.291 119.160 120.400 0.086 0.000 2.219 36 K HA 0.045 4.411 4.320 0.077 0.000 0.258 36 K C 0.329 176.970 176.600 0.069 0.000 1.008 36 K CA -0.084 56.259 56.287 0.093 0.000 0.928 36 K CB 0.411 32.997 32.500 0.144 0.000 0.983 36 K HN -0.165 8.144 8.250 0.099 0.000 0.484 37 T N -0.148 114.439 114.554 0.055 0.000 3.113 37 T HA -0.162 4.211 4.350 0.039 0.000 0.263 37 T C -0.709 174.020 174.700 0.048 0.000 1.143 37 T CA 1.025 63.151 62.100 0.043 0.000 1.090 37 T CB 0.110 68.997 68.868 0.032 0.000 0.922 37 T HN 0.171 8.442 8.240 0.052 0.000 0.521 38 S N -0.469 115.270 115.700 0.064 0.000 2.789 38 S HA 0.286 4.790 4.470 0.057 0.000 0.286 38 S C -1.157 173.501 174.600 0.097 0.000 1.153 38 S CA -0.577 57.664 58.200 0.068 0.000 1.084 38 S CB 1.221 64.457 63.200 0.060 0.000 1.036 38 S HN -0.692 7.593 8.310 0.075 0.070 0.484 39 G N 2.729 111.582 108.800 0.088 0.000 2.479 39 G HA2 -0.125 3.876 3.960 0.086 0.000 0.686 39 G HA3 -0.125 4.067 3.960 0.143 -0.146 0.686 39 G C -2.906 172.048 174.900 0.090 0.000 1.295 39 G CA -0.442 44.721 45.100 0.104 0.000 0.922 39 G HN -0.197 8.135 8.290 0.070 0.000 0.582 40 V N -0.815 119.147 119.914 0.080 0.000 2.960 40 V HA 0.306 4.456 4.120 0.051 0.000 0.315 40 V C -1.492 174.611 176.094 0.016 0.000 1.087 40 V CA -1.973 60.359 62.300 0.053 0.000 0.982 40 V CB 3.414 35.272 31.823 0.059 0.000 1.039 40 V HN -0.540 7.701 8.190 0.085 0.000 0.437 41 V N 1.161 121.068 119.914 -0.013 0.000 3.074 41 V HA 0.299 4.334 4.120 -0.141 0.000 0.314 41 V C -0.769 175.308 176.094 -0.029 0.000 1.117 41 V CA -2.522 59.726 62.300 -0.087 0.000 1.014 41 V CB 2.653 34.390 31.823 -0.143 0.000 1.057 41 V HN 0.008 8.205 8.190 0.013 0.000 0.438 42 V N 3.377 123.253 119.914 -0.064 0.000 2.320 42 V HA 0.291 4.653 4.120 0.095 -0.185 0.265 42 V C 0.387 176.490 176.094 0.014 0.000 1.048 42 V CA -0.939 61.359 62.300 -0.004 0.000 0.865 42 V CB -0.529 31.230 31.823 -0.107 0.000 1.043 42 V HN 0.311 8.501 8.190 -0.122 -0.073 0.474 43 R N 8.884 129.416 120.500 0.053 0.000 2.083 43 R HA -0.180 4.169 4.340 0.014 0.000 0.237 43 R C -0.245 176.078 176.300 0.038 0.000 1.137 43 R CA 2.436 58.557 56.100 0.035 0.000 0.951 43 R CB 0.476 30.800 30.300 0.039 0.000 0.851 43 R HN 0.696 8.933 8.270 0.087 0.085 0.434 44 T N -6.112 108.483 114.554 0.070 0.000 2.827 44 T HA 0.092 4.466 4.350 0.040 0.000 0.328 44 T C -2.786 171.981 174.700 0.112 0.000 1.598 44 T CA -0.846 61.292 62.100 0.063 0.000 1.043 44 T CB 1.106 70.000 68.868 0.043 0.000 1.447 44 T HN -0.745 7.561 8.240 0.110 0.000 0.491 45 I N 4.807 125.429 120.570 0.087 0.000 2.420 45 I HA 0.216 4.631 4.170 0.212 -0.117 0.282 45 I C -0.810 175.354 176.117 0.078 0.000 1.019 45 I CA -1.539 59.833 61.300 0.121 0.000 1.130 45 I CB 1.506 39.552 38.000 0.078 0.000 1.262 45 I HN 0.243 8.485 8.210 0.053 0.000 0.454 46 V N 7.273 127.233 119.914 0.077 0.000 2.742 46 V HA -0.165 3.975 4.120 0.032 0.000 0.302 46 V C -1.561 174.555 176.094 0.037 0.000 1.133 46 V CA -0.252 62.074 62.300 0.043 0.000 1.284 46 V CB -0.515 31.326 31.823 0.030 0.000 0.850 46 V HN -0.099 8.061 8.190 0.098 0.088 0.494 47 P HA -0.134 4.298 4.420 0.019 0.000 0.271 47 P C -0.125 177.185 177.300 0.016 0.000 1.218 47 P CA -0.564 62.547 63.100 0.018 0.000 0.780 47 P CB 0.350 32.058 31.700 0.013 0.000 0.901 48 G N 3.162 111.971 108.800 0.014 0.000 2.412 48 G HA2 -0.428 3.539 3.960 0.012 0.000 0.297 48 G HA3 -0.428 3.537 3.960 0.009 0.000 0.297 48 G C -0.705 174.204 174.900 0.014 0.000 0.965 48 G CA 0.708 45.815 45.100 0.012 0.000 1.134 48 G HN -0.014 8.490 8.290 0.014 -0.205 0.511 49 G N -2.210 106.602 108.800 0.020 0.000 3.267 49 G HA2 0.237 4.206 3.960 0.015 0.000 0.200 49 G HA3 0.237 4.213 3.960 0.026 0.000 0.200 49 G C -1.804 173.111 174.900 0.026 0.000 1.603 49 G CA -0.452 44.661 45.100 0.022 0.000 0.753 49 G HN -0.714 7.592 8.290 0.024 -0.002 0.755 50 L N 0.015 121.261 121.223 0.039 0.000 2.349 50 L HA 0.372 4.731 4.340 0.031 0.000 0.200 50 L C 1.570 178.473 176.870 0.055 0.000 1.064 50 L CA 1.378 56.244 54.840 0.044 0.000 0.821 50 L CB 1.119 43.208 42.059 0.050 0.000 1.027 50 L HN -0.014 8.244 8.230 0.047 0.000 0.476 51 A N -0.652 122.218 122.820 0.083 0.000 1.897 51 A HA -0.272 4.081 4.320 0.055 0.000 0.215 51 A C 1.447 179.050 177.584 0.032 0.000 1.181 51 A CA 2.911 54.990 52.037 0.070 0.000 0.620 51 A CB -0.938 18.130 19.000 0.114 0.000 0.821 51 A HN -0.247 7.966 8.150 0.105 0.000 0.443 52 D N -1.198 119.224 120.400 0.036 0.000 2.088 52 D HA -0.395 4.253 4.640 0.012 0.000 0.191 52 D C 1.902 178.210 176.300 0.012 0.000 0.992 52 D CA 3.395 57.407 54.000 0.019 0.000 0.831 52 D CB 0.046 40.858 40.800 0.022 0.000 0.973 52 D HN -0.072 8.329 8.370 0.051 0.000 0.447 53 R N -2.335 118.175 120.500 0.015 0.000 2.112 53 R HA -0.343 4.001 4.340 0.008 0.000 0.242 53 R C 2.387 178.691 176.300 0.007 0.000 1.137 53 R CA 2.700 58.806 56.100 0.010 0.000 0.944 53 R CB -0.193 30.114 30.300 0.012 0.000 0.857 53 R HN 0.067 8.349 8.270 0.020 0.000 0.435 54 D N -3.103 117.303 120.400 0.009 0.000 2.133 54 D HA -0.222 4.421 4.640 0.004 0.000 0.192 54 D C 1.257 177.556 176.300 -0.002 0.000 1.001 54 D CA 1.855 55.858 54.000 0.004 0.000 0.844 54 D CB 0.331 41.134 40.800 0.006 0.000 0.944 54 D HN -0.732 7.647 8.370 0.015 0.000 0.447 55 G N -2.472 106.325 108.800 -0.004 0.000 2.225 55 G HA2 -0.362 3.591 3.960 -0.011 0.000 0.264 55 G HA3 -0.362 3.593 3.960 -0.007 0.000 0.264 55 G C -0.842 174.048 174.900 -0.017 0.000 1.060 55 G CA 0.627 45.721 45.100 -0.010 0.000 0.833 55 G HN -0.146 8.070 8.290 -0.001 0.074 0.498 56 R N -1.227 119.259 120.500 -0.024 0.000 2.167 56 R HA 0.116 4.441 4.340 -0.026 0.000 0.195 56 R C -1.355 174.912 176.300 -0.055 0.000 1.027 56 R CA 0.772 56.852 56.100 -0.033 0.000 1.114 56 R CB 1.651 31.933 30.300 -0.030 0.000 1.075 56 R HN -0.318 7.938 8.270 -0.023 0.000 0.538 57 L N -1.204 119.975 121.223 -0.074 0.000 2.350 57 L HA 0.080 4.346 4.340 -0.124 0.000 0.275 57 L C -0.821 175.987 176.870 -0.104 0.000 1.099 57 L CA -0.200 54.567 54.840 -0.121 0.000 0.808 57 L CB 1.135 43.077 42.059 -0.195 0.000 1.149 57 L HN -0.086 8.107 8.230 -0.061 0.000 0.442 58 Q N 4.605 124.339 119.800 -0.110 0.000 2.351 58 Q HA 0.276 4.578 4.340 -0.063 0.000 0.273 58 Q C -1.184 174.759 176.000 -0.094 0.000 1.077 58 Q CA -1.549 54.206 55.803 -0.080 0.000 0.843 58 Q CB 4.097 32.801 28.738 -0.057 0.000 1.367 58 Q HN 0.504 9.044 8.270 -0.126 -0.345 0.449 59 T N -1.396 113.121 114.554 -0.061 0.000 2.855 59 T HA -0.238 4.075 4.350 -0.062 0.000 0.322 59 T C 0.928 175.590 174.700 -0.063 0.000 1.088 59 T CA 1.268 63.336 62.100 -0.053 0.000 1.104 59 T CB 0.054 68.908 68.868 -0.023 0.000 0.996 59 T HN -0.067 8.147 8.240 -0.044 0.000 0.549 60 G N 0.874 109.632 108.800 -0.070 0.000 2.412 60 G HA2 -0.522 3.490 3.960 -0.121 0.000 0.297 60 G HA3 -0.522 3.391 3.960 -0.079 0.000 0.297 60 G C -1.120 173.699 174.900 -0.135 0.000 0.965 60 G CA 0.975 46.013 45.100 -0.103 0.000 1.134 60 G HN 0.287 8.455 8.290 -0.055 0.089 0.511 61 D N -0.889 119.424 120.400 -0.146 0.000 2.396 61 D HA -0.013 4.595 4.640 -0.054 0.000 0.225 61 D C -0.575 175.651 176.300 -0.124 0.000 1.121 61 D CA -0.795 53.131 54.000 -0.123 0.000 0.853 61 D CB 0.524 41.230 40.800 -0.157 0.000 1.043 61 D HN -0.511 7.766 8.370 -0.154 0.000 0.500 62 H N 4.520 123.581 119.070 -0.015 0.000 3.286 62 H HA -0.225 4.509 4.556 0.057 -0.143 0.245 62 H C 0.636 175.922 175.328 -0.070 0.000 0.932 62 H CA 1.320 57.385 56.048 0.028 0.000 1.407 62 H CB -1.222 28.671 29.762 0.217 0.000 1.540 62 H HN 0.164 8.523 8.280 0.133 0.000 0.516 63 I N 5.039 125.623 120.570 0.025 0.000 2.505 63 I HA -0.338 3.916 4.170 -0.066 -0.124 0.287 63 I C 0.081 176.211 176.117 0.021 0.000 1.104 63 I CA 1.473 62.764 61.300 -0.014 0.000 1.387 63 I CB -0.813 37.184 38.000 -0.006 0.000 1.404 63 I HN 0.723 8.840 8.210 0.014 0.101 0.528 64 L N 7.495 128.704 121.223 -0.023 0.000 2.102 64 L HA -0.089 4.277 4.340 0.042 0.000 0.202 64 L C -0.417 176.458 176.870 0.009 0.000 1.076 64 L CA 2.287 57.126 54.840 -0.002 0.000 0.761 64 L CB 0.423 42.451 42.059 -0.052 0.000 0.921 64 L HN 0.797 8.874 8.230 -0.071 0.110 0.444 65 K N -6.437 113.959 120.400 -0.007 0.000 2.466 65 K HA 0.383 4.787 4.320 0.016 -0.075 0.277 65 K C -1.847 174.757 176.600 0.006 0.000 1.039 65 K CA -1.787 54.503 56.287 0.004 0.000 0.904 65 K CB 3.902 36.402 32.500 0.000 0.000 1.506 65 K HN -0.948 7.286 8.250 -0.027 0.000 0.441 66 I N -0.946 119.633 120.570 0.015 0.000 2.531 66 I HA 0.027 4.210 4.170 0.021 0.000 0.283 66 I C 0.435 176.563 176.117 0.018 0.000 1.083 66 I CA -0.167 61.147 61.300 0.023 0.000 1.071 66 I CB 2.290 40.314 38.000 0.039 0.000 1.210 66 I HN -0.267 8.021 8.210 0.015 -0.069 0.450 67 G N 7.767 116.576 108.800 0.014 0.000 2.296 67 G HA2 -0.290 3.674 3.960 0.008 0.000 0.282 67 G HA3 -0.290 3.678 3.960 0.014 0.000 0.282 67 G C 0.287 175.192 174.900 0.008 0.000 1.014 67 G CA 0.787 45.893 45.100 0.011 0.000 0.812 67 G HN 0.953 9.127 8.290 0.012 0.123 0.508 68 G N -2.629 106.174 108.800 0.006 0.000 2.203 68 G HA2 -0.367 3.595 3.960 0.003 0.000 0.231 68 G HA3 -0.367 3.596 3.960 0.005 0.000 0.231 68 G C -1.101 173.804 174.900 0.008 0.000 1.058 68 G CA -0.160 44.943 45.100 0.005 0.000 0.781 68 G HN 0.108 8.370 8.290 0.005 0.031 0.496 69 T N 0.393 114.954 114.554 0.011 0.000 2.856 69 T HA 0.119 4.477 4.350 0.013 0.000 0.283 69 T C -0.815 173.895 174.700 0.016 0.000 1.008 69 T CA -0.813 61.295 62.100 0.014 0.000 0.997 69 T CB 2.172 71.050 68.868 0.017 0.000 0.992 69 T HN -0.402 7.843 8.240 0.011 0.001 0.454 70 N N 6.427 125.137 118.700 0.017 0.000 2.868 70 N HA -0.032 4.721 4.740 0.021 0.000 0.252 70 N C 0.234 175.758 175.510 0.024 0.000 1.130 70 N CA -0.795 52.267 53.050 0.020 0.000 1.026 70 N CB -1.784 36.714 38.487 0.018 0.000 1.335 70 N HN 0.406 8.795 8.380 0.016 0.000 0.516 71 V N -4.779 115.153 119.914 0.028 0.000 2.599 71 V HA 0.043 4.181 4.120 0.030 0.000 0.245 71 V C 0.541 176.659 176.094 0.040 0.000 1.046 71 V CA 0.460 62.780 62.300 0.034 0.000 1.065 71 V CB 0.169 32.014 31.823 0.038 0.000 0.703 71 V HN -0.717 7.457 8.190 0.028 0.032 0.464 72 Q N 1.683 121.509 119.800 0.045 0.000 2.457 72 Q HA -0.368 4.095 4.340 0.066 -0.084 0.285 72 Q C 0.287 176.315 176.000 0.046 0.000 1.275 72 Q CA 1.813 57.648 55.803 0.055 0.000 0.992 72 Q CB -1.944 26.830 28.738 0.060 0.000 1.334 72 Q HN -0.309 7.986 8.270 0.041 0.000 0.460 73 G N 1.844 110.671 108.800 0.045 0.000 3.211 73 G HA2 -0.223 3.760 3.960 0.037 0.000 0.202 73 G HA3 -0.223 3.757 3.960 0.032 0.000 0.202 73 G C -0.962 173.957 174.900 0.032 0.000 1.035 73 G CA -0.220 44.902 45.100 0.036 0.000 0.846 73 G HN 0.220 8.605 8.290 0.050 -0.066 0.464 74 M N -0.380 119.239 119.600 0.032 0.000 2.363 74 M HA 0.488 4.983 4.480 0.024 0.000 0.280 74 M C -1.617 174.701 176.300 0.030 0.000 1.182 74 M CA 0.060 55.376 55.300 0.027 0.000 0.974 74 M CB 1.065 33.680 32.600 0.024 0.000 1.452 74 M HN 0.119 8.323 8.290 0.034 0.106 0.507 75 T N -5.164 109.405 114.554 0.026 0.000 2.909 75 T HA 0.329 4.697 4.350 0.030 0.000 0.286 75 T C 1.427 176.143 174.700 0.027 0.000 1.002 75 T CA -1.257 60.859 62.100 0.026 0.000 1.074 75 T CB 1.928 70.809 68.868 0.021 0.000 0.984 75 T HN -0.020 8.234 8.240 0.022 0.000 0.495 76 S N 5.231 120.948 115.700 0.029 0.000 2.380 76 S HA -0.500 3.991 4.470 0.036 0.000 0.229 76 S C 1.925 176.538 174.600 0.022 0.000 1.043 76 S CA 3.781 61.999 58.200 0.031 0.000 1.038 76 S CB -0.646 62.573 63.200 0.032 0.000 0.872 76 S HN 0.500 8.828 8.310 0.031 0.000 0.456 77 E N -0.036 120.175 120.200 0.017 0.000 2.147 77 E HA -0.315 4.040 4.350 0.008 0.000 0.199 77 E C 2.456 179.062 176.600 0.010 0.000 1.005 77 E CA 3.127 59.534 56.400 0.011 0.000 0.810 77 E CB -0.848 28.858 29.700 0.009 0.000 0.736 77 E HN 0.380 8.743 8.360 0.018 0.007 0.460 78 Q N -3.467 116.341 119.800 0.013 0.000 2.331 78 Q HA -0.070 4.276 4.340 0.009 0.000 0.203 78 Q C 2.308 178.316 176.000 0.014 0.000 0.944 78 Q CA 1.315 57.125 55.803 0.013 0.000 0.892 78 Q CB 0.128 28.875 28.738 0.014 0.000 0.983 78 Q HN -0.174 7.977 8.270 0.016 0.129 0.482 79 V N 0.704 120.630 119.914 0.020 0.000 2.591 79 V HA -0.338 3.796 4.120 0.024 0.000 0.249 79 V C 1.544 177.649 176.094 0.018 0.000 1.053 79 V CA 2.924 65.239 62.300 0.025 0.000 1.068 79 V CB -0.637 31.208 31.823 0.038 0.000 0.689 79 V HN 0.140 8.167 8.190 0.021 0.176 0.462 80 A N -1.214 121.612 122.820 0.010 0.000 1.986 80 A HA -0.395 3.918 4.320 -0.012 0.000 0.220 80 A C 1.179 178.756 177.584 -0.011 0.000 1.171 80 A CA 3.744 55.777 52.037 -0.006 0.000 0.640 80 A CB -0.676 18.317 19.000 -0.011 0.000 0.811 80 A HN 0.211 8.368 8.150 0.012 0.000 0.451 81 Q N -4.400 115.397 119.800 -0.004 0.000 2.331 81 Q HA -0.163 4.171 4.340 -0.010 0.000 0.203 81 Q C 1.954 177.954 176.000 -0.001 0.000 0.944 81 Q CA 2.130 57.930 55.803 -0.005 0.000 0.892 81 Q CB -0.338 28.399 28.738 -0.002 0.000 0.983 81 Q HN -0.269 7.977 8.270 0.001 0.024 0.482 82 V N 1.953 121.871 119.914 0.006 0.000 2.307 82 V HA -0.493 3.633 4.120 0.009 0.000 0.245 82 V C 1.712 177.813 176.094 0.011 0.000 1.045 82 V CA 4.428 66.735 62.300 0.011 0.000 1.024 82 V CB -0.011 31.824 31.823 0.019 0.000 0.651 82 V HN -0.266 7.763 8.190 0.008 0.167 0.449 83 L N -1.796 119.434 121.223 0.012 0.000 2.012 83 L HA -0.463 3.894 4.340 0.028 0.000 0.210 83 L C 2.205 179.072 176.870 -0.006 0.000 1.073 83 L CA 3.521 58.367 54.840 0.010 0.000 0.748 83 L CB -0.668 41.388 42.059 -0.005 0.000 0.891 83 L HN -0.292 7.945 8.230 0.012 0.000 0.431 84 R N -2.507 117.984 120.500 -0.016 0.000 2.070 84 R HA -0.386 3.939 4.340 -0.025 0.000 0.233 84 R C 2.925 179.220 176.300 -0.009 0.000 1.137 84 R CA 3.406 59.495 56.100 -0.019 0.000 0.945 84 R CB -0.302 29.985 30.300 -0.022 0.000 0.845 84 R HN -0.657 7.603 8.270 -0.017 0.000 0.430 85 N N -0.226 118.471 118.700 -0.004 0.000 2.104 85 N HA -0.261 4.477 4.740 -0.003 0.000 0.190 85 N C 1.617 177.129 175.510 0.002 0.000 1.024 85 N CA 2.849 55.898 53.050 -0.001 0.000 0.853 85 N CB 0.033 38.521 38.487 0.001 0.000 1.008 85 N HN -0.502 7.876 8.380 -0.004 0.000 0.424 86 C N -1.313 117.991 119.300 0.006 0.000 2.382 86 C HA -0.466 4.000 4.460 0.010 0.000 0.274 86 C C 0.065 175.059 174.990 0.007 0.000 1.180 86 C CA 2.836 61.860 59.018 0.010 0.000 1.799 86 C CB 0.380 28.130 27.740 0.017 0.000 2.094 86 C HN 0.161 8.288 8.230 0.006 0.108 0.468 87 G N -2.265 106.537 108.800 0.004 0.000 2.352 87 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.324 87 G HA3 -0.178 3.785 3.960 0.004 0.000 0.324 87 G C -1.228 173.674 174.900 0.003 0.000 1.249 87 G CA -0.595 44.506 45.100 0.002 0.000 1.053 87 G HN -0.771 7.512 8.290 0.002 0.009 0.492 88 N N 1.038 119.740 118.700 0.003 0.000 2.062 88 N HA -0.178 4.563 4.740 0.001 0.000 0.191 88 N C 0.012 175.528 175.510 0.010 0.000 1.042 88 N CA 2.491 55.543 53.050 0.004 0.000 0.845 88 N CB 0.267 38.756 38.487 0.003 0.000 1.024 88 N HN 0.236 8.617 8.380 0.002 0.000 0.424 89 S N -0.753 114.954 115.700 0.011 0.000 2.474 89 S HA 0.284 4.908 4.470 0.019 -0.142 0.276 89 S C -0.819 173.793 174.600 0.021 0.000 1.227 89 S CA -0.354 57.855 58.200 0.016 0.000 1.050 89 S CB 0.743 63.949 63.200 0.011 0.000 0.939 89 S HN -0.489 7.826 8.310 0.008 0.000 0.490 90 V N 4.241 124.174 119.914 0.031 0.000 2.604 90 V HA 0.213 4.351 4.120 0.030 0.000 0.305 90 V C -2.114 174.000 176.094 0.033 0.000 1.043 90 V CA -1.265 61.059 62.300 0.039 0.000 0.888 90 V CB 3.695 35.558 31.823 0.066 0.000 0.995 90 V HN 0.883 9.035 8.190 0.036 0.059 0.429 91 R N 6.826 127.339 120.500 0.022 0.000 2.412 91 R HA 0.648 5.192 4.340 0.003 -0.203 0.304 91 R C -1.002 175.297 176.300 -0.002 0.000 1.066 91 R CA -1.276 54.827 56.100 0.005 0.000 0.923 91 R CB 1.834 32.133 30.300 -0.001 0.000 1.156 91 R HN 0.608 8.892 8.270 0.022 0.000 0.513 92 M N 4.970 124.562 119.600 -0.014 0.000 2.472 92 M HA 0.419 5.039 4.480 -0.017 -0.150 0.331 92 M C -1.336 174.925 176.300 -0.065 0.000 1.170 92 M CA -1.386 53.896 55.300 -0.030 0.000 1.009 92 M CB 2.478 35.061 32.600 -0.029 0.000 1.672 92 M HN 0.266 8.546 8.290 -0.016 0.000 0.453 93 L N 2.839 124.018 121.223 -0.073 0.000 2.270 93 L HA 0.242 4.517 4.340 -0.108 0.000 0.286 93 L C -1.184 175.589 176.870 -0.162 0.000 1.059 93 L CA -0.518 54.256 54.840 -0.110 0.000 0.839 93 L CB -0.085 41.913 42.059 -0.100 0.000 1.221 93 L HN -0.092 8.106 8.230 -0.055 0.000 0.431 94 V N 0.198 120.000 119.914 -0.186 0.000 2.532 94 V HA 0.771 4.945 4.120 -0.227 -0.190 0.295 94 V C -1.989 173.900 176.094 -0.341 0.000 1.041 94 V CA -2.967 59.194 62.300 -0.232 0.000 0.926 94 V CB 2.424 34.135 31.823 -0.187 0.000 0.992 94 V HN -0.335 7.759 8.190 -0.159 0.000 0.457 95 A N 2.924 125.418 122.820 -0.544 0.000 2.475 95 A HA 1.087 5.289 4.320 -0.479 -0.169 0.301 95 A C -2.047 175.205 177.584 -0.553 0.000 1.059 95 A CA -1.567 49.960 52.037 -0.851 0.000 0.710 95 A CB 3.567 21.362 19.000 -2.009 0.000 1.288 95 A HN -0.280 7.586 8.150 -0.473 0.000 0.408 96 R N 2.643 123.129 120.500 -0.024 0.000 2.869 96 R HA 0.466 5.135 4.340 0.548 0.000 0.263 96 R C -2.068 174.528 176.300 0.492 0.000 1.066 96 R CA -2.480 53.824 56.100 0.340 0.000 0.960 96 R CB 3.407 33.788 30.300 0.134 0.000 1.221 96 R HN 0.597 8.871 8.270 0.007 0.000 0.474 97 D N -4.416 116.182 120.400 0.331 0.000 2.705 97 D HA -0.216 4.504 4.640 0.133 0.000 0.240 97 D C -2.039 174.385 176.300 0.206 0.000 1.137 97 D CA 0.931 55.063 54.000 0.220 0.000 0.677 97 D CB -0.866 40.052 40.800 0.197 0.000 1.049 97 D HN 0.441 8.975 8.370 0.274 0.000 0.427 98 P HA -0.071 4.051 4.420 -0.497 0.000 0.271 98 P C -1.210 175.947 177.300 -0.237 0.000 1.216 98 P CA -0.658 62.212 63.100 -0.385 0.000 0.776 98 P CB 0.736 31.954 31.700 -0.803 0.000 0.881 99 A N 2.700 125.365 122.820 -0.258 0.000 2.591 99 A HA -0.244 4.023 4.320 -0.090 0.000 0.244 99 A C 0.878 178.377 177.584 -0.142 0.000 1.031 99 A CA 1.394 53.337 52.037 -0.156 0.000 0.767 99 A CB -0.023 18.882 19.000 -0.158 0.000 0.942 99 A HN 0.221 8.159 8.150 -0.354 0.000 0.514 100 G N 2.179 110.929 108.800 -0.084 0.000 2.350 100 G HA2 -0.353 3.579 3.960 -0.046 0.000 0.298 100 G HA3 -0.353 3.563 3.960 -0.073 0.000 0.298 100 G C -0.532 174.326 174.900 -0.070 0.000 1.037 100 G CA 0.343 45.403 45.100 -0.068 0.000 1.074 100 G HN 0.128 8.381 8.290 -0.061 0.000 0.511 101 D N -0.303 120.064 120.400 -0.055 0.000 2.358 101 D HA -0.076 4.529 4.640 -0.058 0.000 0.244 101 D C 0.609 176.899 176.300 -0.017 0.000 1.163 101 D CA -0.643 53.335 54.000 -0.038 0.000 0.945 101 D CB 1.597 42.391 40.800 -0.010 0.000 1.152 101 D HN -0.375 7.969 8.370 -0.044 0.000 0.451 102 I N -1.592 118.976 120.570 -0.005 0.000 2.315 102 I HA 0.205 4.372 4.170 -0.005 0.000 0.291 102 I C -0.344 175.778 176.117 0.008 0.000 1.006 102 I CA -0.580 60.721 61.300 0.001 0.000 1.265 102 I CB 0.773 38.776 38.000 0.005 0.000 1.387 102 I HN -0.131 8.080 8.210 0.002 0.000 0.475 103 S N 5.005 120.708 115.700 0.004 0.000 2.528 103 S HA 0.031 4.506 4.470 0.008 0.000 0.277 103 S C 0.175 174.779 174.600 0.007 0.000 1.297 103 S CA -0.183 58.020 58.200 0.006 0.000 1.052 103 S CB 0.593 63.795 63.200 0.003 0.000 0.917 103 S HN 0.148 8.458 8.310 0.001 0.000 0.492 104 V N 3.435 123.354 119.914 0.008 0.000 2.465 104 V HA 0.292 4.417 4.120 0.008 0.000 0.279 104 V C -0.460 175.637 176.094 0.005 0.000 1.045 104 V CA -0.867 61.438 62.300 0.008 0.000 0.938 104 V CB 0.616 32.445 31.823 0.009 0.000 0.986 104 V HN -0.026 8.169 8.190 0.009 0.000 0.467 105 T N 7.496 122.053 114.554 0.004 0.000 2.848 105 T HA 0.340 4.691 4.350 0.003 0.000 0.285 105 T C -0.307 174.394 174.700 0.003 0.000 0.995 105 T CA -0.468 61.634 62.100 0.003 0.000 0.970 105 T CB 1.312 70.181 68.868 0.003 0.000 0.976 105 T HN 0.057 8.300 8.240 0.005 0.000 0.441 106 S N 5.427 121.129 115.700 0.003 0.000 2.681 106 S HA 0.145 4.617 4.470 0.003 0.000 0.270 106 S C 0.201 174.802 174.600 0.002 0.000 1.209 106 S CA -0.155 58.047 58.200 0.002 0.000 0.988 106 S CB 1.005 64.206 63.200 0.002 0.000 1.006 106 S HN 0.238 8.549 8.310 0.002 0.000 0.558 107 G N -1.092 107.709 108.800 0.002 0.000 3.559 107 G HA2 -0.009 3.952 3.960 0.002 0.000 0.239 107 G HA3 -0.009 3.952 3.960 0.002 0.000 0.239 107 G C -2.688 172.213 174.900 0.002 0.000 3.928 107 G CA -0.026 45.075 45.100 0.002 0.000 0.458 107 G HN 0.106 8.397 8.290 0.002 0.000 0.270 108 P HA 0.116 4.537 4.420 0.002 0.000 0.269 108 P C -0.522 176.779 177.300 0.002 0.000 1.252 108 P CA 0.011 63.112 63.100 0.002 0.000 0.780 108 P CB -0.174 31.527 31.700 0.002 0.000 0.829 109 S N 1.714 117.415 115.700 0.002 0.000 3.631 109 S HA -0.368 4.103 4.470 0.001 0.000 0.366 109 S C -0.836 173.765 174.600 0.001 0.000 0.993 109 S CA 0.877 59.078 58.200 0.001 0.000 1.167 109 S CB -0.679 62.522 63.200 0.001 0.000 0.909 109 S HN 0.340 8.651 8.310 0.002 0.000 0.478 110 S N 0.181 115.882 115.700 0.001 0.000 2.537 110 S HA 0.183 4.653 4.470 0.001 0.000 0.301 110 S C 0.505 175.106 174.600 0.001 0.000 1.092 110 S CA -0.366 57.834 58.200 0.001 0.000 1.048 110 S CB 1.894 65.095 63.200 0.001 0.000 1.053 110 S HN -0.737 7.572 8.310 0.001 0.002 0.501 111 G N 0.000 108.801 108.800 0.001 0.000 5.446 111 G HA2 0.000 nan 3.960 nan 0.000 0.244 111 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 111 G CA 0.000 45.100 45.100 0.001 0.000 0.502 111 G HN 0.000 8.291 8.290 0.001 0.000 0.925