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 2ctr_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGSYY DILGVPKSAS ERQIKKAFHK LAMKYHPDKN KSPDAEAKFR DATA SEQUENCE EIAEAYETLS DANRRKEYDT LGHSAFTSGK GQSGPSSG 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 3.967 3.960 0.012 0.000 0.244 1 G C 0.000 174.909 174.900 0.016 0.000 0.946 1 G CA 0.000 45.108 45.100 0.013 0.000 0.502 2 S N 1.450 117.160 115.700 0.017 0.000 2.563 2 S HA -0.072 4.410 4.470 0.021 0.000 0.269 2 S C 0.288 174.901 174.600 0.023 0.000 1.364 2 S CA 0.133 58.345 58.200 0.020 0.000 1.010 2 S CB 0.589 63.800 63.200 0.019 0.000 0.877 2 S HN 0.031 8.350 8.310 0.015 0.000 0.549 3 S N 0.360 116.077 115.700 0.028 0.000 2.581 3 S HA 0.110 4.598 4.470 0.030 0.000 0.245 3 S C -0.123 174.501 174.600 0.040 0.000 1.115 3 S CA -0.214 58.007 58.200 0.034 0.000 1.093 3 S CB 0.691 63.913 63.200 0.037 0.000 0.853 3 S HN 0.109 8.437 8.310 0.030 0.000 0.479 4 G N 1.715 110.535 108.800 0.033 0.000 4.332 4 G HA2 0.183 4.167 3.960 0.040 0.000 0.321 4 G HA3 0.183 4.161 3.960 0.030 0.000 0.321 4 G C -1.077 173.835 174.900 0.021 0.000 1.439 4 G CA 0.112 45.231 45.100 0.032 0.000 0.900 4 G HN -0.369 7.870 8.290 0.027 0.068 0.515 5 S N 3.738 119.450 115.700 0.021 0.000 2.701 5 S HA 0.155 4.630 4.470 0.008 0.000 0.317 5 S C -0.177 174.426 174.600 0.005 0.000 1.149 5 S CA 0.053 58.260 58.200 0.012 0.000 1.052 5 S CB -0.024 63.184 63.200 0.014 0.000 1.257 5 S HN -0.019 8.307 8.310 0.027 0.000 0.532 6 S N 5.887 121.585 115.700 -0.004 0.000 2.786 6 S HA 0.314 4.778 4.470 -0.011 0.000 0.307 6 S C 0.333 174.905 174.600 -0.047 0.000 1.121 6 S CA -1.008 57.183 58.200 -0.015 0.000 0.975 6 S CB 1.948 65.144 63.200 -0.007 0.000 1.220 6 S HN -0.425 7.884 8.310 -0.001 0.000 0.550 7 G N -0.582 108.167 108.800 -0.085 0.000 2.313 7 G HA2 -0.154 3.707 3.960 -0.164 0.000 0.098 7 G HA3 -0.154 3.659 3.960 -0.245 0.000 0.098 7 G C -2.016 172.560 174.900 -0.541 0.000 1.736 7 G CA 0.054 45.010 45.100 -0.241 0.000 1.073 7 G HN 0.061 8.322 8.290 -0.048 0.000 0.293 8 S N 3.376 118.776 115.700 -0.500 0.000 2.562 8 S HA 0.234 4.236 4.470 -0.780 0.000 0.275 8 S C 1.485 176.037 174.600 -0.081 0.000 1.281 8 S CA -0.517 57.425 58.200 -0.431 0.000 1.045 8 S CB 1.797 64.884 63.200 -0.189 0.000 0.962 8 S HN -0.241 7.880 8.310 -0.314 0.000 0.503 9 Y N 5.404 125.649 120.300 -0.093 0.000 2.040 9 Y HA -0.431 3.998 4.550 -0.202 0.000 0.275 9 Y C 2.236 178.038 175.900 -0.163 0.000 1.171 9 Y CA 2.208 60.142 58.100 -0.277 0.000 1.123 9 Y CB -1.130 36.926 38.460 -0.674 0.000 0.963 9 Y HN 0.121 8.132 8.280 -0.449 0.000 0.493 10 Y N -4.057 116.328 120.300 0.142 0.000 2.215 10 Y HA -0.432 4.167 4.550 0.082 0.000 0.282 10 Y C 2.267 178.208 175.900 0.067 0.000 1.207 10 Y CA 2.661 60.817 58.100 0.094 0.000 1.196 10 Y CB -1.350 37.170 38.460 0.102 0.000 0.969 10 Y HN -0.080 7.946 8.280 -0.423 0.000 0.528 11 D N -1.433 119.077 120.400 0.184 0.000 2.110 11 D HA -0.158 4.551 4.640 0.115 0.000 0.202 11 D C 1.960 178.311 176.300 0.084 0.000 0.975 11 D CA 2.615 56.679 54.000 0.107 0.000 0.839 11 D CB 0.123 40.953 40.800 0.049 0.000 0.996 11 D HN -0.290 8.024 8.370 0.157 0.150 0.464 12 I N -1.627 118.982 120.570 0.065 0.000 2.264 12 I HA -0.437 3.744 4.170 0.018 0.000 0.248 12 I C 1.044 177.197 176.117 0.060 0.000 1.111 12 I CA 3.273 64.594 61.300 0.035 0.000 1.382 12 I CB 0.141 38.146 38.000 0.008 0.000 1.060 12 I HN -0.601 7.587 8.210 0.069 0.064 0.418 13 L N -5.833 115.443 121.223 0.088 0.000 2.202 13 L HA -0.124 4.312 4.340 0.161 0.000 0.205 13 L C 0.670 177.633 176.870 0.156 0.000 1.083 13 L CA 0.613 55.534 54.840 0.136 0.000 0.790 13 L CB 1.017 43.154 42.059 0.131 0.000 0.942 13 L HN -0.033 8.239 8.230 0.090 0.013 0.452 14 G N -2.498 106.391 108.800 0.148 0.000 2.164 14 G HA2 -0.221 3.818 3.960 0.117 0.000 0.212 14 G HA3 -0.221 3.811 3.960 0.120 0.000 0.212 14 G C -0.566 174.411 174.900 0.129 0.000 1.031 14 G CA -0.270 44.908 45.100 0.129 0.000 0.730 14 G HN -0.191 8.005 8.290 0.154 0.187 0.501 15 V N -4.772 115.243 119.914 0.169 0.000 2.769 15 V HA 0.612 4.790 4.120 0.098 0.000 0.312 15 V C -2.237 173.901 176.094 0.072 0.000 1.058 15 V CA -3.980 58.405 62.300 0.141 0.000 0.952 15 V CB 1.147 33.086 31.823 0.193 0.000 1.019 15 V HN -0.317 8.004 8.190 0.218 0.000 0.445 16 P HA 0.084 4.423 4.420 -0.135 0.000 0.272 16 P C 0.102 177.148 177.300 -0.423 0.000 1.240 16 P CA -0.815 62.195 63.100 -0.151 0.000 0.791 16 P CB 0.872 32.520 31.700 -0.087 0.000 0.978 17 K N -0.867 119.217 120.400 -0.527 0.000 2.283 17 K HA -0.223 3.054 4.320 -1.739 0.000 0.202 17 K C 1.018 177.393 176.600 -0.376 0.000 1.048 17 K CA 2.312 58.140 56.287 -0.766 0.000 0.948 17 K CB -0.763 31.495 32.500 -0.403 0.000 0.742 17 K HN 0.373 8.421 8.250 -0.335 0.000 0.458 18 S N -3.833 111.745 115.700 -0.204 0.000 2.575 18 S HA 0.013 4.445 4.470 -0.062 0.000 0.237 18 S C -0.614 173.959 174.600 -0.046 0.000 0.975 18 S CA -1.365 56.783 58.200 -0.087 0.000 0.960 18 S CB -0.563 62.603 63.200 -0.057 0.000 0.822 18 S HN -0.419 7.735 8.310 -0.198 0.037 0.472 19 A N 3.040 125.828 122.820 -0.053 0.000 2.546 19 A HA -0.142 4.181 4.320 0.005 0.000 0.243 19 A C -0.672 176.937 177.584 0.043 0.000 1.063 19 A CA 0.601 52.644 52.037 0.011 0.000 0.757 19 A CB 0.317 19.346 19.000 0.048 0.000 0.991 19 A HN -0.536 7.344 8.150 -0.129 0.192 0.503 20 S N 1.014 116.737 115.700 0.040 0.000 2.576 20 S HA -0.069 4.425 4.470 0.040 0.000 0.276 20 S C 1.661 176.298 174.600 0.063 0.000 1.339 20 S CA -0.451 57.775 58.200 0.043 0.000 1.039 20 S CB 1.481 64.699 63.200 0.031 0.000 0.902 20 S HN -0.121 8.208 8.310 0.032 0.000 0.516 21 E N 7.724 127.960 120.200 0.060 0.000 2.136 21 E HA -0.449 3.952 4.350 0.085 0.000 0.202 21 E C 1.806 178.461 176.600 0.092 0.000 1.019 21 E CA 4.076 60.521 56.400 0.075 0.000 0.819 21 E CB 0.051 29.784 29.700 0.054 0.000 0.739 21 E HN 0.716 9.106 8.360 0.049 0.000 0.458 22 R N -3.596 116.940 120.500 0.060 0.000 2.096 22 R HA -0.334 4.028 4.340 0.035 0.000 0.235 22 R C 2.542 178.867 176.300 0.043 0.000 1.127 22 R CA 2.777 58.901 56.100 0.039 0.000 0.968 22 R CB -0.722 29.590 30.300 0.019 0.000 0.861 22 R HN -0.387 7.903 8.270 0.048 0.008 0.440 23 Q N -0.292 119.542 119.800 0.058 0.000 2.046 23 Q HA -0.254 4.113 4.340 0.045 0.000 0.200 23 Q C 2.503 178.569 176.000 0.110 0.000 0.975 23 Q CA 2.842 58.684 55.803 0.065 0.000 0.836 23 Q CB 0.035 28.808 28.738 0.058 0.000 0.896 23 Q HN -0.042 8.130 8.270 0.057 0.132 0.428 24 I N 0.295 120.957 120.570 0.154 0.000 2.076 24 I HA -0.640 3.666 4.170 0.226 0.000 0.237 24 I C 1.429 177.738 176.117 0.320 0.000 1.059 24 I CA 4.444 65.888 61.300 0.240 0.000 1.317 24 I CB -0.309 37.839 38.000 0.245 0.000 1.037 24 I HN 0.286 8.576 8.210 0.134 0.000 0.398 25 K N -1.607 119.012 120.400 0.365 0.000 2.103 25 K HA -0.428 4.030 4.320 0.229 0.000 0.207 25 K C 2.096 178.670 176.600 -0.044 0.000 1.048 25 K CA 3.536 59.972 56.287 0.249 0.000 0.930 25 K CB -0.771 31.864 32.500 0.224 0.000 0.716 25 K HN -0.303 8.147 8.250 0.333 0.000 0.444 26 K N -0.223 120.152 120.400 -0.042 0.000 2.002 26 K HA -0.336 3.856 4.320 -0.213 0.000 0.209 26 K C 2.331 178.943 176.600 0.021 0.000 1.048 26 K CA 3.342 59.581 56.287 -0.079 0.000 0.930 26 K CB -0.191 32.289 32.500 -0.032 0.000 0.714 26 K HN -0.445 7.736 8.250 0.025 0.084 0.438 27 A N -0.572 122.306 122.820 0.096 0.000 1.858 27 A HA -0.304 4.076 4.320 0.100 0.000 0.216 27 A C 1.535 179.239 177.584 0.199 0.000 1.190 27 A CA 3.148 55.266 52.037 0.135 0.000 0.617 27 A CB -0.504 18.588 19.000 0.154 0.000 0.827 27 A HN 0.112 8.326 8.150 0.107 0.000 0.443 28 F N 0.109 120.097 119.950 0.064 0.000 2.025 28 F HA -0.525 4.042 4.527 0.067 0.000 0.297 28 F C 1.379 177.218 175.800 0.064 0.000 1.132 28 F CA 1.815 59.836 58.000 0.036 0.000 1.191 28 F CB -0.628 38.311 39.000 -0.102 0.000 0.963 28 F HN -0.020 8.483 8.300 0.339 0.000 0.481 29 H N -0.963 117.798 119.070 -0.515 0.000 2.266 29 H HA -0.572 3.462 4.556 -0.870 0.000 0.286 29 H C 2.425 177.569 175.328 -0.307 0.000 1.102 29 H CA 3.883 59.599 56.048 -0.552 0.000 1.182 29 H CB -0.171 29.403 29.762 -0.313 0.000 1.345 29 H HN -0.149 8.183 8.280 0.086 0.000 0.485 30 K N -2.325 118.076 120.400 0.001 0.000 2.059 30 K HA -0.399 3.908 4.320 -0.021 0.000 0.212 30 K C 2.558 179.171 176.600 0.021 0.000 1.050 30 K CA 3.238 59.526 56.287 0.002 0.000 0.927 30 K CB -0.345 32.174 32.500 0.032 0.000 0.714 30 K HN -0.690 7.591 8.250 0.051 0.000 0.447 31 L N -1.377 119.903 121.223 0.095 0.000 1.955 31 L HA -0.399 4.084 4.340 0.239 0.000 0.213 31 L C 1.813 178.830 176.870 0.244 0.000 1.072 31 L CA 2.669 57.650 54.840 0.235 0.000 0.755 31 L CB -0.514 41.754 42.059 0.349 0.000 0.888 31 L HN -0.683 7.539 8.230 0.106 0.072 0.432 32 A N -2.321 120.574 122.820 0.125 0.000 1.985 32 A HA -0.467 4.099 4.320 0.411 0.000 0.223 32 A C 1.354 178.951 177.584 0.022 0.000 1.189 32 A CA 2.914 55.005 52.037 0.091 0.000 0.658 32 A CB -0.502 18.320 19.000 -0.297 0.000 0.820 32 A HN 0.014 8.164 8.150 -0.000 0.000 0.464 33 M N -4.188 115.387 119.600 -0.041 0.000 2.132 33 M HA -0.149 4.269 4.480 -0.104 0.000 0.263 33 M C 2.599 178.873 176.300 -0.043 0.000 1.065 33 M CA 1.203 56.459 55.300 -0.073 0.000 1.122 33 M CB -0.750 31.779 32.600 -0.119 0.000 1.365 33 M HN -0.603 7.522 8.290 -0.076 0.120 0.411 34 K N -1.082 119.289 120.400 -0.048 0.000 2.283 34 K HA -0.265 3.948 4.320 -0.178 0.000 0.202 34 K C 0.855 177.252 176.600 -0.337 0.000 1.048 34 K CA 2.103 58.270 56.287 -0.200 0.000 0.948 34 K CB 0.085 32.428 32.500 -0.262 0.000 0.742 34 K HN 0.228 8.383 8.250 0.003 0.097 0.458 35 Y N -6.663 113.663 120.300 0.042 0.000 2.660 35 Y HA 0.067 4.647 4.550 0.049 0.000 0.254 35 Y C -1.269 174.614 175.900 -0.029 0.000 1.176 35 Y CA -0.933 57.201 58.100 0.057 0.000 1.195 35 Y CB 0.517 39.063 38.460 0.144 0.000 1.190 35 Y HN -0.638 7.605 8.280 0.185 0.148 0.535 36 H N 3.322 122.332 119.070 -0.099 0.000 2.764 36 H HA 0.093 4.317 4.556 -0.511 0.025 0.341 36 H C -0.904 174.328 175.328 -0.159 0.000 1.072 36 H CA 0.387 56.271 56.048 -0.273 0.000 1.444 36 H CB 2.456 32.047 29.762 -0.286 0.000 1.458 36 H HN -0.871 7.264 8.280 0.080 0.193 0.572 37 P HA -0.054 4.349 4.420 -0.028 0.000 0.221 37 P C -0.103 177.216 177.300 0.033 0.000 1.150 37 P CA 1.975 65.028 63.100 -0.079 0.000 0.800 37 P CB 0.699 32.319 31.700 -0.134 0.000 0.787 38 D N -1.554 118.965 120.400 0.198 0.000 2.183 38 D HA -0.158 4.522 4.640 0.066 0.000 0.203 38 D C 1.304 177.629 176.300 0.042 0.000 0.969 38 D CA 2.454 56.533 54.000 0.132 0.000 0.842 38 D CB -0.196 40.688 40.800 0.139 0.000 0.957 38 D HN -0.291 8.341 8.370 0.486 0.030 0.484 39 K N -2.500 117.925 120.400 0.041 0.000 2.216 39 K HA 0.112 4.412 4.320 -0.033 0.000 0.207 39 K C 0.215 176.807 176.600 -0.014 0.000 1.041 39 K CA 0.644 56.919 56.287 -0.019 0.000 0.966 39 K CB 0.924 33.388 32.500 -0.060 0.000 0.955 39 K HN -0.250 7.954 8.250 0.122 0.118 0.468 40 N N 0.786 119.483 118.700 -0.005 0.000 2.411 40 N HA -0.214 4.506 4.740 -0.032 0.000 0.261 40 N C 0.482 175.993 175.510 0.001 0.000 1.248 40 N CA 1.368 54.411 53.050 -0.012 0.000 0.885 40 N CB 0.563 39.049 38.487 -0.001 0.000 1.062 40 N HN -0.030 8.267 8.380 0.015 0.092 0.471 41 K N 4.225 124.623 120.400 -0.003 0.000 2.128 41 K HA -0.078 4.245 4.320 0.004 0.000 0.202 41 K C 1.076 177.684 176.600 0.013 0.000 1.050 41 K CA 0.983 57.272 56.287 0.003 0.000 0.966 41 K CB 0.299 32.797 32.500 -0.003 0.000 0.759 41 K HN 0.181 8.423 8.250 -0.012 0.000 0.454 42 S N 0.810 116.519 115.700 0.015 0.000 2.561 42 S HA -0.101 4.383 4.470 0.023 0.000 0.294 42 S C -0.398 174.226 174.600 0.039 0.000 1.294 42 S CA -0.622 57.594 58.200 0.027 0.000 1.055 42 S CB 0.633 63.853 63.200 0.034 0.000 0.819 42 S HN -0.562 7.828 8.310 0.007 -0.076 0.503 43 P HA -0.134 4.308 4.420 0.038 0.000 0.221 43 P C 0.472 177.806 177.300 0.057 0.000 1.150 43 P CA 1.527 64.651 63.100 0.041 0.000 0.800 43 P CB 0.538 32.258 31.700 0.032 0.000 0.787 44 D N -1.648 118.792 120.400 0.066 0.000 2.144 44 D HA -0.255 4.426 4.640 0.069 0.000 0.199 44 D C 1.514 177.889 176.300 0.125 0.000 0.984 44 D CA 2.633 56.684 54.000 0.084 0.000 0.834 44 D CB -1.276 39.577 40.800 0.088 0.000 0.955 44 D HN 0.071 8.451 8.370 0.060 0.026 0.465 45 A N 0.354 123.263 122.820 0.147 0.000 1.881 45 A HA -0.439 4.101 4.320 0.366 0.000 0.219 45 A C 1.971 179.675 177.584 0.199 0.000 1.215 45 A CA 3.395 55.563 52.037 0.218 0.000 0.648 45 A CB -0.888 18.196 19.000 0.140 0.000 0.832 45 A HN -0.409 7.795 8.150 0.113 0.014 0.455 46 E N -0.872 119.405 120.200 0.128 0.000 2.086 46 E HA -0.462 3.971 4.350 0.139 0.000 0.200 46 E C 2.118 178.806 176.600 0.147 0.000 1.012 46 E CA 3.292 59.768 56.400 0.127 0.000 0.812 46 E CB -0.431 29.315 29.700 0.076 0.000 0.743 46 E HN 0.307 8.725 8.360 0.096 0.000 0.453 47 A N -1.087 121.793 122.820 0.099 0.000 1.855 47 A HA -0.217 4.129 4.320 0.044 0.000 0.215 47 A C 2.750 180.360 177.584 0.043 0.000 1.191 47 A CA 2.781 54.854 52.037 0.059 0.000 0.613 47 A CB -0.806 18.220 19.000 0.043 0.000 0.829 47 A HN -0.667 7.460 8.150 0.092 0.079 0.442 48 K N 0.085 120.520 120.400 0.058 0.000 2.034 48 K HA -0.309 3.959 4.320 -0.086 0.000 0.214 48 K C 2.656 179.230 176.600 -0.043 0.000 1.051 48 K CA 2.692 58.952 56.287 -0.045 0.000 0.931 48 K CB -0.571 31.874 32.500 -0.092 0.000 0.715 48 K HN 0.134 8.443 8.250 0.098 0.000 0.446 49 F N 0.029 119.953 119.950 -0.044 0.000 2.236 49 F HA -0.330 4.204 4.527 0.012 0.000 0.302 49 F C 0.984 176.774 175.800 -0.017 0.000 1.073 49 F CA 2.115 60.116 58.000 0.002 0.000 1.336 49 F CB -0.136 38.880 39.000 0.027 0.000 1.040 49 F HN 0.304 8.778 8.300 0.291 0.000 0.507 50 R N -1.469 118.918 120.500 -0.188 0.000 2.241 50 R HA -0.332 3.753 4.340 -0.426 0.000 0.224 50 R C 1.727 177.863 176.300 -0.274 0.000 1.101 50 R CA 2.316 58.252 56.100 -0.274 0.000 0.995 50 R CB -0.493 29.743 30.300 -0.106 0.000 0.870 50 R HN 0.007 8.103 8.270 -0.003 0.172 0.463 51 E N -1.222 118.844 120.200 -0.222 0.000 2.251 51 E HA -0.051 4.196 4.350 -0.171 0.000 0.194 51 E C 1.977 178.423 176.600 -0.258 0.000 0.964 51 E CA 1.989 58.277 56.400 -0.188 0.000 0.868 51 E CB 0.561 30.196 29.700 -0.108 0.000 0.828 51 E HN 0.051 8.117 8.360 -0.184 0.184 0.481 52 I N 1.139 121.559 120.570 -0.249 0.000 2.202 52 I HA -0.491 3.557 4.170 -0.204 0.000 0.242 52 I C 1.782 177.573 176.117 -0.544 0.000 1.091 52 I CA 3.558 64.731 61.300 -0.211 0.000 1.368 52 I CB -0.271 37.818 38.000 0.148 0.000 1.058 52 I HN -0.619 7.370 8.210 -0.219 0.090 0.410 53 A N -1.355 121.120 122.820 -0.574 0.000 1.828 53 A HA -0.362 3.470 4.320 -0.814 0.000 0.215 53 A C 1.542 178.771 177.584 -0.593 0.000 1.203 53 A CA 3.542 55.201 52.037 -0.629 0.000 0.614 53 A CB -1.152 17.455 19.000 -0.656 0.000 0.844 53 A HN 0.061 7.838 8.150 -0.622 0.000 0.445 54 E N 0.029 119.932 120.200 -0.495 0.000 2.169 54 E HA -0.389 3.738 4.350 -0.371 0.000 0.202 54 E C 1.621 177.758 176.600 -0.772 0.000 1.016 54 E CA 2.630 58.749 56.400 -0.469 0.000 0.817 54 E CB -0.684 28.813 29.700 -0.338 0.000 0.736 54 E HN 0.101 8.175 8.360 -0.476 0.000 0.462 55 A N -2.437 119.829 122.820 -0.924 0.000 1.933 55 A HA -0.266 2.322 4.320 -2.887 0.000 0.218 55 A C 1.730 178.718 177.584 -0.993 0.000 1.175 55 A CA 2.903 54.097 52.037 -1.405 0.000 0.628 55 A CB -0.636 17.915 19.000 -0.748 0.000 0.814 55 A HN -0.640 7.075 8.150 -0.697 0.017 0.444 56 Y N -0.294 119.446 120.300 -0.933 0.000 2.153 56 Y HA -0.462 3.760 4.550 -0.546 0.000 0.289 56 Y C 1.453 177.073 175.900 -0.468 0.000 1.127 56 Y CA 2.586 60.249 58.100 -0.730 0.000 1.131 56 Y CB 0.156 37.906 38.460 -1.184 0.000 0.995 56 Y HN -0.127 7.543 8.280 -0.836 0.108 0.505 57 E N -2.557 117.312 120.200 -0.553 0.000 2.172 57 E HA -0.511 3.565 4.350 -0.458 0.000 0.213 57 E C 2.619 178.934 176.600 -0.475 0.000 1.051 57 E CA 3.198 59.322 56.400 -0.460 0.000 0.860 57 E CB -0.359 29.175 29.700 -0.276 0.000 0.755 57 E HN -0.213 7.901 8.360 -0.410 0.000 0.462 58 T N -0.699 113.549 114.554 -0.510 0.000 2.737 58 T HA -0.231 3.944 4.350 -0.290 0.000 0.265 58 T C 1.438 175.890 174.700 -0.413 0.000 1.038 58 T CA 4.019 65.860 62.100 -0.432 0.000 1.144 58 T CB 0.193 68.750 68.868 -0.519 0.000 0.866 58 T HN -0.782 7.085 8.240 -0.616 0.004 0.434 59 L N -1.304 119.627 121.223 -0.486 0.000 2.645 59 L HA 0.073 4.280 4.340 -0.222 0.000 0.235 59 L C 0.263 176.931 176.870 -0.338 0.000 1.150 59 L CA 0.549 55.198 54.840 -0.319 0.000 0.911 59 L CB -0.895 41.025 42.059 -0.233 0.000 1.077 59 L HN -0.778 7.032 8.230 -0.596 0.063 0.438 60 S N -1.228 114.134 115.700 -0.564 0.000 2.452 60 S HA -0.102 4.031 4.470 -0.562 0.000 0.225 60 S C 0.178 174.617 174.600 -0.267 0.000 1.057 60 S CA 1.213 59.023 58.200 -0.649 0.000 0.949 60 S CB 0.761 63.268 63.200 -1.155 0.000 0.836 60 S HN -0.307 7.432 8.310 -0.567 0.230 0.518 61 D N 1.584 121.855 120.400 -0.216 0.000 2.447 61 D HA 0.038 4.633 4.640 -0.074 0.000 0.265 61 D C 1.019 177.285 176.300 -0.058 0.000 1.250 61 D CA -0.153 53.787 54.000 -0.100 0.000 1.046 61 D CB 1.293 42.048 40.800 -0.076 0.000 1.095 61 D HN -0.927 7.280 8.370 -0.271 0.000 0.555 62 A N -0.831 121.977 122.820 -0.020 0.000 1.896 62 A HA -0.132 4.190 4.320 0.004 0.000 0.213 62 A C 1.137 178.732 177.584 0.019 0.000 1.306 62 A CA 2.798 54.838 52.037 0.004 0.000 0.626 62 A CB 0.633 19.641 19.000 0.012 0.000 0.994 62 A HN 0.225 8.366 8.150 -0.015 0.000 0.475 63 N N -0.938 117.779 118.700 0.027 0.000 2.104 63 N HA -0.322 4.451 4.740 0.056 0.000 0.190 63 N C 2.024 177.580 175.510 0.077 0.000 1.024 63 N CA 3.357 56.438 53.050 0.052 0.000 0.853 63 N CB -0.245 38.272 38.487 0.050 0.000 1.008 63 N HN 0.339 8.731 8.380 0.020 0.000 0.424 64 R N -1.934 118.598 120.500 0.053 0.000 2.096 64 R HA -0.363 4.082 4.340 0.175 0.000 0.240 64 R C 2.045 178.339 176.300 -0.011 0.000 1.139 64 R CA 3.775 59.909 56.100 0.056 0.000 0.952 64 R CB -0.370 29.916 30.300 -0.023 0.000 0.854 64 R HN -0.039 8.247 8.270 0.026 0.000 0.436 65 R N -1.860 118.621 120.500 -0.033 0.000 2.115 65 R HA -0.229 4.079 4.340 -0.074 -0.013 0.226 65 R C 1.617 177.968 176.300 0.085 0.000 1.100 65 R CA 2.297 58.389 56.100 -0.012 0.000 0.980 65 R CB -0.455 29.839 30.300 -0.011 0.000 0.875 65 R HN -0.246 8.004 8.270 -0.034 0.000 0.445 66 K N -0.180 120.269 120.400 0.081 0.000 2.097 66 K HA -0.310 4.068 4.320 0.097 0.000 0.206 66 K C 2.330 179.005 176.600 0.125 0.000 1.049 66 K CA 3.472 59.816 56.287 0.096 0.000 0.933 66 K CB -0.190 32.355 32.500 0.074 0.000 0.717 66 K HN 0.111 8.186 8.250 0.060 0.211 0.442 67 E N -1.225 119.077 120.200 0.169 0.000 2.046 67 E HA -0.314 4.153 4.350 0.195 0.000 0.190 67 E C 2.021 178.785 176.600 0.274 0.000 0.982 67 E CA 2.914 59.473 56.400 0.265 0.000 0.800 67 E CB 0.075 30.045 29.700 0.450 0.000 0.756 67 E HN -0.122 8.324 8.360 0.161 0.011 0.449 68 Y N -0.943 119.315 120.300 -0.070 0.000 2.651 68 Y HA -0.282 4.127 4.550 -0.234 0.000 0.296 68 Y C -0.206 175.662 175.900 -0.054 0.000 1.150 68 Y CA 2.341 60.265 58.100 -0.293 0.000 1.348 68 Y CB 0.099 38.177 38.460 -0.638 0.000 0.983 68 Y HN -0.616 7.707 8.280 0.073 0.000 0.555 69 D N -4.189 116.288 120.400 0.128 0.000 2.422 69 D HA -0.021 4.704 4.640 0.141 0.000 0.218 69 D C 1.055 177.391 176.300 0.059 0.000 1.047 69 D CA 1.086 55.167 54.000 0.135 0.000 0.885 69 D CB 0.366 41.286 40.800 0.201 0.000 1.035 69 D HN -0.711 7.546 8.370 0.154 0.205 0.502 70 T N -0.712 113.881 114.554 0.065 0.000 3.051 70 T HA -0.023 4.349 4.350 0.036 0.000 0.255 70 T C 0.723 175.441 174.700 0.030 0.000 1.085 70 T CA 1.709 63.837 62.100 0.047 0.000 1.109 70 T CB 0.755 69.658 68.868 0.059 0.000 0.921 70 T HN -0.413 7.770 8.240 0.094 0.114 0.488 71 L N -2.434 118.810 121.223 0.036 0.000 2.349 71 L HA 0.254 4.600 4.340 0.009 0.000 0.200 71 L C 0.063 176.904 176.870 -0.049 0.000 1.064 71 L CA 0.892 55.743 54.840 0.019 0.000 0.821 71 L CB 1.376 43.487 42.059 0.086 0.000 1.027 71 L HN -0.048 8.120 8.230 0.057 0.096 0.476 72 G N -4.376 104.333 108.800 -0.152 0.000 2.384 72 G HA2 -0.205 3.548 3.960 -0.345 0.000 0.668 72 G HA3 -0.205 3.657 3.960 -0.163 0.000 0.668 72 G C -1.166 173.447 174.900 -0.480 0.000 1.280 72 G CA -0.707 44.221 45.100 -0.287 0.000 0.992 72 G HN -0.983 7.214 8.290 -0.155 0.000 0.512 73 H N 0.855 119.593 119.070 -0.553 0.000 2.256 73 H HA -0.163 3.928 4.556 -0.775 0.000 0.301 73 H C 1.632 176.847 175.328 -0.189 0.000 1.062 73 H CA 3.867 59.621 56.048 -0.490 0.000 1.283 73 H CB 0.070 29.637 29.762 -0.324 0.000 1.379 73 H HN 0.231 8.371 8.280 -0.234 0.000 0.493 74 S N -2.027 113.587 115.700 -0.143 0.000 2.423 74 S HA -0.152 4.173 4.470 -0.242 0.000 0.231 74 S C 1.111 175.648 174.600 -0.106 0.000 1.014 74 S CA 2.814 60.932 58.200 -0.136 0.000 0.965 74 S CB -0.200 62.992 63.200 -0.013 0.000 0.785 74 S HN 0.167 8.497 8.310 0.034 0.000 0.495 75 A N 0.519 123.289 122.820 -0.083 0.000 1.840 75 A HA -0.158 4.129 4.320 -0.056 0.000 0.214 75 A C 1.300 178.863 177.584 -0.035 0.000 1.198 75 A CA 2.030 54.035 52.037 -0.055 0.000 0.608 75 A CB -0.202 18.772 19.000 -0.043 0.000 0.839 75 A HN -0.175 7.889 8.150 -0.094 0.030 0.443 76 F N -2.018 117.830 119.950 -0.170 0.000 2.269 76 F HA -0.208 4.276 4.527 -0.072 0.000 0.301 76 F C 0.767 176.511 175.800 -0.094 0.000 1.082 76 F CA 1.901 59.835 58.000 -0.110 0.000 1.360 76 F CB 0.530 39.478 39.000 -0.088 0.000 1.041 76 F HN -0.301 7.898 8.300 0.039 0.124 0.512 77 T N -1.072 113.515 114.554 0.054 0.000 3.341 77 T HA 0.026 4.386 4.350 0.017 0.000 0.234 77 T C -0.738 173.904 174.700 -0.096 0.000 0.890 77 T CA -0.727 61.358 62.100 -0.024 0.000 0.952 77 T CB -1.711 67.088 68.868 -0.116 0.000 1.146 77 T HN -0.441 7.769 8.240 0.001 0.031 0.591 78 S N 1.710 117.330 115.700 -0.133 0.000 2.399 78 S HA 0.226 4.645 4.470 -0.085 0.000 0.215 78 S C -0.492 174.036 174.600 -0.120 0.000 1.456 78 S CA -0.060 58.075 58.200 -0.108 0.000 1.199 78 S CB 0.739 63.883 63.200 -0.093 0.000 1.063 78 S HN -0.507 7.598 8.310 -0.195 0.089 0.476 79 G N 3.162 111.902 108.800 -0.100 0.000 3.244 79 G HA2 0.296 4.196 3.960 -0.100 0.000 0.197 79 G HA3 0.296 4.195 3.960 -0.102 0.000 0.197 79 G C -1.053 173.809 174.900 -0.063 0.000 1.531 79 G CA 0.235 45.279 45.100 -0.093 0.000 0.747 79 G HN -0.085 8.154 8.290 -0.084 0.000 0.763 80 K N 2.659 123.028 120.400 -0.052 0.000 2.291 80 K HA 0.353 4.651 4.320 -0.037 0.000 0.242 80 K C -1.049 175.533 176.600 -0.030 0.000 1.098 80 K CA -0.570 55.694 56.287 -0.038 0.000 1.036 80 K CB -0.595 31.884 32.500 -0.034 0.000 1.655 80 K HN 0.151 8.367 8.250 -0.056 0.000 0.432 81 G N 0.763 109.546 108.800 -0.029 0.000 2.315 81 G HA2 -0.041 3.909 3.960 -0.018 0.000 0.294 81 G HA3 -0.041 3.907 3.960 -0.020 0.000 0.294 81 G C -2.197 172.690 174.900 -0.021 0.000 1.300 81 G CA -0.243 44.844 45.100 -0.022 0.000 0.843 81 G HN -0.341 7.930 8.290 -0.032 0.000 0.527 82 Q N 0.836 120.627 119.800 -0.015 0.000 2.293 82 Q HA 0.114 4.445 4.340 -0.014 0.000 0.263 82 Q C -0.316 175.675 176.000 -0.015 0.000 1.002 82 Q CA 0.262 56.057 55.803 -0.013 0.000 0.910 82 Q CB 0.369 29.104 28.738 -0.006 0.000 1.185 82 Q HN 0.058 8.321 8.270 -0.012 0.000 0.401 83 S N 3.262 118.951 115.700 -0.019 0.000 2.786 83 S HA 0.231 4.685 4.470 -0.027 0.000 0.307 83 S C -0.253 174.339 174.600 -0.013 0.000 1.121 83 S CA -1.011 57.175 58.200 -0.024 0.000 0.975 83 S CB 1.235 64.414 63.200 -0.035 0.000 1.220 83 S HN 0.116 8.415 8.310 -0.018 0.000 0.550 84 G N 0.653 109.446 108.800 -0.012 0.000 3.428 84 G HA2 0.471 4.432 3.960 0.003 0.000 0.344 84 G HA3 0.471 4.438 3.960 0.012 0.000 0.344 84 G C -1.510 173.388 174.900 -0.004 0.000 1.256 84 G CA -1.552 43.549 45.100 0.001 0.000 1.209 84 G HN 0.478 8.755 8.290 -0.023 0.000 0.470 85 P HA -0.009 4.404 4.420 -0.012 0.000 0.239 85 P C -0.902 176.395 177.300 -0.005 0.000 1.184 85 P CA -0.367 62.727 63.100 -0.008 0.000 0.760 85 P CB 0.559 32.253 31.700 -0.010 0.000 0.884 86 S N -0.261 115.438 115.700 -0.000 0.000 2.642 86 S HA -0.163 4.307 4.470 0.000 0.000 0.308 86 S C 0.919 175.519 174.600 -0.000 0.000 1.255 86 S CA 0.704 58.905 58.200 0.001 0.000 1.057 86 S CB 0.642 63.845 63.200 0.005 0.000 0.785 86 S HN -0.444 7.775 8.310 0.001 0.091 0.500 87 S N 3.499 119.199 115.700 -0.001 0.000 2.348 87 S HA -0.130 4.338 4.470 -0.004 0.000 0.221 87 S C 0.962 175.561 174.600 -0.002 0.000 1.033 87 S CA 1.617 59.816 58.200 -0.002 0.000 1.010 87 S CB 0.326 63.525 63.200 -0.003 0.000 0.891 87 S HN 0.382 8.691 8.310 -0.001 0.000 0.442 88 G N 0.000 108.800 108.800 -0.000 0.000 5.446 88 G HA2 0.000 nan 3.960 nan 0.000 0.244 88 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 88 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 88 G HN 0.000 8.290 8.290 -0.000 0.000 0.925