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 2cs1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGIKK PMSASALFVQ DHRPQFLIEN PKTSLEDATL QIEELWKTLS DATA SEQUENCE EEEKLKYEEK ATKDLERYNS QMKRAIEQES QMSLKDSGPS SG 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 4.025 3.960 0.109 0.000 0.244 1 G C 0.000 174.921 174.900 0.034 0.000 0.946 1 G CA 0.000 45.162 45.100 0.103 0.000 0.502 2 S N 1.093 116.816 115.700 0.040 0.000 2.362 2 S HA 0.081 4.556 4.470 0.008 0.000 0.221 2 S C -0.355 174.251 174.600 0.010 0.000 1.032 2 S CA 1.130 59.341 58.200 0.018 0.000 0.973 2 S CB 0.508 63.721 63.200 0.022 0.000 0.849 2 S HN 0.055 8.398 8.310 0.056 0.000 0.465 3 S N -2.812 112.905 115.700 0.028 0.000 2.560 3 S HA 0.145 4.615 4.470 -0.000 0.000 0.283 3 S C -1.613 173.023 174.600 0.060 0.000 1.141 3 S CA 0.229 58.443 58.200 0.023 0.000 0.902 3 S CB 1.132 64.341 63.200 0.015 0.000 1.104 3 S HN -0.522 7.818 8.310 0.049 0.000 0.454 4 G N 2.211 111.053 108.800 0.069 0.000 2.606 4 G HA2 0.249 4.291 3.960 0.137 0.000 0.262 4 G HA3 0.249 4.312 3.960 0.172 0.000 0.262 4 G C -1.692 173.250 174.900 0.069 0.000 1.394 4 G CA -0.252 44.918 45.100 0.117 0.000 1.044 4 G HN 0.199 8.509 8.290 0.033 0.000 0.553 5 S N -1.746 113.996 115.700 0.070 0.000 2.638 5 S HA 0.239 4.730 4.470 0.034 0.000 0.274 5 S C -1.120 173.504 174.600 0.040 0.000 1.157 5 S CA -0.743 57.483 58.200 0.043 0.000 0.826 5 S CB 3.688 66.907 63.200 0.032 0.000 1.139 5 S HN -0.058 8.309 8.310 0.095 0.000 0.474 6 S N 0.221 115.937 115.700 0.026 0.000 2.561 6 S HA -0.162 4.321 4.470 0.023 0.000 0.294 6 S C 1.018 175.632 174.600 0.023 0.000 1.294 6 S CA 1.032 59.245 58.200 0.022 0.000 1.055 6 S CB 0.501 63.710 63.200 0.014 0.000 0.819 6 S HN -0.019 8.304 8.310 0.022 0.000 0.503 7 G N 5.122 113.935 108.800 0.023 0.000 3.146 7 G HA2 -0.262 3.707 3.960 0.014 0.000 0.242 7 G HA3 -0.262 3.707 3.960 0.016 0.000 0.242 7 G C -0.804 174.113 174.900 0.029 0.000 1.853 7 G CA -0.304 44.808 45.100 0.020 0.000 1.465 7 G HN -0.076 8.227 8.290 0.022 0.000 0.537 8 I N 5.152 125.743 120.570 0.034 0.000 2.818 8 I HA -0.373 3.814 4.170 0.028 0.000 0.285 8 I C -0.182 175.993 176.117 0.098 0.000 1.160 8 I CA 0.673 62.002 61.300 0.049 0.000 1.370 8 I CB -1.089 36.928 38.000 0.028 0.000 1.440 8 I HN 0.039 8.266 8.210 0.028 0.000 0.555 9 K N 8.986 129.432 120.400 0.075 0.000 2.395 9 K HA -0.144 4.211 4.320 0.060 0.000 0.283 9 K C -0.320 176.351 176.600 0.118 0.000 1.068 9 K CA 0.295 56.626 56.287 0.073 0.000 1.039 9 K CB -0.220 32.307 32.500 0.045 0.000 0.924 9 K HN 0.066 8.348 8.250 0.052 0.000 0.468 10 K N 5.843 126.302 120.400 0.099 0.000 2.355 10 K HA 0.058 4.481 4.320 0.172 0.000 0.270 10 K C -1.120 175.482 176.600 0.003 0.000 1.003 10 K CA -1.396 54.919 56.287 0.047 0.000 0.957 10 K CB -0.531 31.915 32.500 -0.090 0.000 0.939 10 K HN 0.053 8.345 8.250 0.069 0.000 0.482 11 P HA 0.056 4.484 4.420 0.012 0.000 0.272 11 P C -0.981 176.290 177.300 -0.048 0.000 1.240 11 P CA -0.291 62.802 63.100 -0.013 0.000 0.791 11 P CB 0.659 32.361 31.700 0.003 0.000 0.978 12 M N 1.266 120.845 119.600 -0.034 0.000 2.200 12 M HA -0.051 4.393 4.480 -0.060 0.000 0.355 12 M C -0.143 176.124 176.300 -0.055 0.000 1.283 12 M CA 0.195 55.465 55.300 -0.049 0.000 1.124 12 M CB 0.464 33.038 32.600 -0.042 0.000 1.625 12 M HN -0.027 8.252 8.290 -0.018 0.000 0.463 13 S N 2.199 117.854 115.700 -0.075 0.000 2.632 13 S HA 0.093 4.535 4.470 -0.046 0.000 0.271 13 S C 1.336 175.882 174.600 -0.091 0.000 1.260 13 S CA -0.524 57.634 58.200 -0.069 0.000 1.010 13 S CB 2.007 65.163 63.200 -0.073 0.000 0.965 13 S HN 0.161 8.420 8.310 -0.085 0.000 0.534 14 A N 3.565 126.357 122.820 -0.047 0.000 2.032 14 A HA -0.317 4.007 4.320 0.008 0.000 0.221 14 A C 1.403 178.737 177.584 -0.417 0.000 1.165 14 A CA 2.782 54.783 52.037 -0.060 0.000 0.645 14 A CB -0.568 18.510 19.000 0.131 0.000 0.807 14 A HN 0.650 8.798 8.150 -0.002 0.000 0.453 15 S N -2.606 112.847 115.700 -0.412 0.000 2.383 15 S HA -0.205 3.343 4.470 -1.537 0.000 0.227 15 S C 1.969 176.191 174.600 -0.630 0.000 1.026 15 S CA 2.963 60.717 58.200 -0.742 0.000 0.981 15 S CB -0.334 62.676 63.200 -0.317 0.000 0.818 15 S HN -0.008 8.138 8.310 -0.200 0.045 0.472 16 A N 2.445 125.055 122.820 -0.350 0.000 1.874 16 A HA -0.098 4.077 4.320 -0.241 0.000 0.214 16 A C 1.848 179.287 177.584 -0.242 0.000 1.189 16 A CA 2.455 54.344 52.037 -0.246 0.000 0.615 16 A CB -0.559 18.350 19.000 -0.151 0.000 0.830 16 A HN -0.143 7.716 8.150 -0.271 0.128 0.443 17 L N -0.365 120.735 121.223 -0.205 0.000 1.951 17 L HA -0.415 3.870 4.340 -0.091 0.000 0.222 17 L C 1.972 178.698 176.870 -0.241 0.000 1.078 17 L CA 3.426 58.189 54.840 -0.128 0.000 0.778 17 L CB -0.922 41.152 42.059 0.025 0.000 0.893 17 L HN -0.540 7.577 8.230 -0.188 0.000 0.436 18 F N -2.187 117.374 119.950 -0.648 0.000 2.135 18 F HA -0.481 3.490 4.527 -0.927 0.000 0.300 18 F C 1.433 176.775 175.800 -0.763 0.000 1.074 18 F CA 3.301 60.734 58.000 -0.946 0.000 1.262 18 F CB -0.300 37.899 39.000 -1.336 0.000 1.013 18 F HN -0.713 7.311 8.300 -0.460 0.000 0.489 19 V N -1.078 118.627 119.914 -0.348 0.000 2.255 19 V HA -0.609 3.379 4.120 -0.220 0.000 0.243 19 V C 1.413 177.364 176.094 -0.239 0.000 1.038 19 V CA 4.527 66.679 62.300 -0.247 0.000 1.008 19 V CB 0.020 31.751 31.823 -0.153 0.000 0.645 19 V HN -0.652 7.222 8.190 -0.326 0.120 0.449 20 Q N -1.471 118.218 119.800 -0.184 0.000 2.439 20 Q HA -0.377 3.914 4.340 -0.082 0.000 0.211 20 Q C 1.516 177.457 176.000 -0.098 0.000 0.978 20 Q CA 2.724 58.460 55.803 -0.111 0.000 0.897 20 Q CB -0.526 28.163 28.738 -0.082 0.000 0.956 20 Q HN 0.157 8.313 8.270 -0.189 0.000 0.483 21 D N -2.085 118.200 120.400 -0.191 0.000 2.249 21 D HA -0.045 4.590 4.640 -0.009 0.000 0.205 21 D C 0.931 177.279 176.300 0.082 0.000 0.962 21 D CA 2.426 56.368 54.000 -0.097 0.000 0.860 21 D CB 0.594 41.299 40.800 -0.159 0.000 0.955 21 D HN 0.124 8.124 8.370 -0.321 0.177 0.505 22 H N -3.370 115.594 119.070 -0.177 0.000 2.893 22 H HA 0.206 4.725 4.556 -0.061 0.000 0.270 22 H C 0.749 176.074 175.328 -0.005 0.000 1.095 22 H CA -0.620 55.364 56.048 -0.108 0.000 1.186 22 H CB 1.678 31.317 29.762 -0.204 0.000 1.562 22 H HN -0.333 7.633 8.280 -0.320 0.122 0.536 23 R N 2.032 122.563 120.500 0.052 0.000 2.103 23 R HA -0.292 4.057 4.340 0.015 0.000 0.234 23 R C -0.739 175.615 176.300 0.091 0.000 1.132 23 R CA 5.680 61.801 56.100 0.036 0.000 0.925 23 R CB -1.850 28.441 30.300 -0.016 0.000 0.842 23 R HN 0.435 8.513 8.270 -0.022 0.179 0.430 24 P HA -0.049 4.408 4.420 0.063 0.000 0.216 24 P C 1.608 178.958 177.300 0.084 0.000 1.153 24 P CA 2.496 65.635 63.100 0.066 0.000 0.844 24 P CB -0.598 31.125 31.700 0.038 0.000 0.787 25 Q N -1.950 117.901 119.800 0.085 0.000 2.197 25 Q HA -0.299 4.056 4.340 0.024 0.000 0.207 25 Q C 2.736 178.773 176.000 0.062 0.000 0.984 25 Q CA 2.889 58.725 55.803 0.055 0.000 0.869 25 Q CB -1.256 27.503 28.738 0.036 0.000 0.906 25 Q HN 0.289 8.612 8.270 0.087 0.000 0.426 26 F N -0.176 119.772 119.950 -0.003 0.000 2.259 26 F HA -0.214 4.307 4.527 -0.010 0.000 0.298 26 F C 1.441 177.241 175.800 -0.000 0.000 1.088 26 F CA 3.029 61.028 58.000 -0.001 0.000 1.358 26 F CB 0.455 39.464 39.000 0.015 0.000 1.040 26 F HN -0.287 8.153 8.300 0.276 0.026 0.505 27 L N -1.190 120.157 121.223 0.207 0.000 2.034 27 L HA -0.195 4.458 4.340 0.166 -0.214 0.203 27 L C 1.884 178.779 176.870 0.041 0.000 1.074 27 L CA 1.956 56.873 54.840 0.127 0.000 0.748 27 L CB -0.731 41.388 42.059 0.100 0.000 0.905 27 L HN -0.536 7.672 8.230 0.200 0.142 0.439 28 I N -2.046 118.540 120.570 0.026 0.000 2.113 28 I HA -0.525 3.648 4.170 0.004 0.000 0.242 28 I C 1.752 177.852 176.117 -0.027 0.000 1.057 28 I CA 3.024 64.324 61.300 -0.000 0.000 1.314 28 I CB 0.197 38.196 38.000 -0.003 0.000 1.022 28 I HN -0.110 8.125 8.210 0.042 0.000 0.408 29 E N -3.421 116.743 120.200 -0.061 0.000 2.152 29 E HA -0.141 4.165 4.350 -0.073 0.000 0.192 29 E C 0.005 176.534 176.600 -0.117 0.000 0.983 29 E CA 1.786 58.127 56.400 -0.099 0.000 0.818 29 E CB 0.624 30.236 29.700 -0.147 0.000 0.758 29 E HN -0.398 7.927 8.360 -0.059 0.000 0.467 30 N N -2.273 116.350 118.700 -0.128 0.000 2.804 30 N HA 0.436 5.127 4.740 -0.081 0.000 0.251 30 N C -1.588 173.931 175.510 0.015 0.000 1.250 30 N CA -2.058 50.933 53.050 -0.098 0.000 0.820 30 N CB 0.445 38.786 38.487 -0.243 0.000 1.156 30 N HN -0.646 7.485 8.380 -0.114 0.181 0.512 31 P HA -0.150 4.331 4.420 0.047 -0.032 0.215 31 P C 0.317 177.644 177.300 0.045 0.000 1.157 31 P CA 1.584 64.704 63.100 0.034 0.000 0.859 31 P CB 0.321 32.030 31.700 0.016 0.000 0.786 32 K N -2.798 117.623 120.400 0.034 0.000 2.189 32 K HA -0.249 4.089 4.320 0.030 0.000 0.207 32 K C -0.277 176.358 176.600 0.059 0.000 1.046 32 K CA 1.195 57.505 56.287 0.037 0.000 0.928 32 K CB -0.804 31.713 32.500 0.028 0.000 0.720 32 K HN 0.190 8.452 8.250 0.020 0.000 0.458 33 T N 2.605 117.215 114.554 0.095 0.000 2.799 33 T HA -0.152 4.263 4.350 0.108 0.000 0.296 33 T C -0.260 174.496 174.700 0.093 0.000 0.947 33 T CA 1.203 63.382 62.100 0.131 0.000 1.141 33 T CB -0.097 68.939 68.868 0.280 0.000 0.891 33 T HN -0.730 7.530 8.240 0.096 0.038 0.533 34 S N 5.646 121.381 115.700 0.058 0.000 2.576 34 S HA -0.161 4.329 4.470 0.034 0.000 0.272 34 S C 1.495 176.109 174.600 0.024 0.000 1.352 34 S CA 0.759 58.980 58.200 0.034 0.000 1.021 34 S CB 1.011 64.223 63.200 0.020 0.000 0.887 34 S HN 0.190 8.533 8.310 0.054 0.000 0.542 35 L N 4.155 125.386 121.223 0.014 0.000 1.963 35 L HA -0.365 3.981 4.340 0.010 0.000 0.220 35 L C 1.311 178.168 176.870 -0.023 0.000 1.076 35 L CA 4.269 59.110 54.840 0.001 0.000 0.772 35 L CB -0.515 41.544 42.059 -0.001 0.000 0.892 35 L HN 0.638 8.877 8.230 0.015 0.000 0.435 36 E N -1.885 118.302 120.200 -0.022 0.000 2.013 36 E HA -0.345 3.980 4.350 -0.040 0.000 0.202 36 E C 2.296 178.862 176.600 -0.056 0.000 1.018 36 E CA 3.248 59.627 56.400 -0.035 0.000 0.834 36 E CB -1.218 28.468 29.700 -0.023 0.000 0.770 36 E HN 0.230 8.582 8.360 -0.012 0.000 0.459 37 D N -1.792 118.584 120.400 -0.041 0.000 2.191 37 D HA -0.322 4.290 4.640 -0.048 0.000 0.190 37 D C 2.039 178.256 176.300 -0.140 0.000 1.007 37 D CA 3.050 57.019 54.000 -0.052 0.000 0.865 37 D CB -0.394 40.403 40.800 -0.006 0.000 0.929 37 D HN -0.033 8.325 8.370 -0.021 0.000 0.447 38 A N -2.203 120.523 122.820 -0.158 0.000 1.883 38 A HA -0.357 3.536 4.320 -0.711 0.000 0.217 38 A C 2.262 179.576 177.584 -0.450 0.000 1.186 38 A CA 3.247 55.048 52.037 -0.394 0.000 0.624 38 A CB -0.603 18.314 19.000 -0.138 0.000 0.822 38 A HN 0.118 8.221 8.150 -0.071 0.004 0.444 39 T N 1.568 115.991 114.554 -0.220 0.000 2.698 39 T HA -0.291 3.957 4.350 -0.169 0.000 0.260 39 T C 1.895 176.517 174.700 -0.131 0.000 1.044 39 T CA 4.718 66.724 62.100 -0.157 0.000 1.149 39 T CB -0.156 68.657 68.868 -0.092 0.000 0.864 39 T HN -0.420 7.647 8.240 -0.150 0.083 0.419 40 L N 0.543 121.705 121.223 -0.103 0.000 2.171 40 L HA -0.419 4.033 4.340 -0.046 -0.139 0.216 40 L C 2.827 179.657 176.870 -0.067 0.000 1.084 40 L CA 3.285 58.085 54.840 -0.067 0.000 0.771 40 L CB -0.517 41.511 42.059 -0.053 0.000 0.890 40 L HN 0.406 8.471 8.230 -0.098 0.107 0.437 41 Q N -2.897 116.824 119.800 -0.131 0.000 2.163 41 Q HA -0.172 4.307 4.340 -0.041 -0.163 0.198 41 Q C 2.792 178.761 176.000 -0.051 0.000 0.954 41 Q CA 2.297 58.035 55.803 -0.109 0.000 0.851 41 Q CB 0.314 28.930 28.738 -0.202 0.000 0.928 41 Q HN -0.548 7.570 8.270 -0.202 0.031 0.459 42 I N 0.097 120.606 120.570 -0.101 0.000 2.394 42 I HA -0.548 3.729 4.170 0.178 0.000 0.251 42 I C 1.832 178.057 176.117 0.180 0.000 1.136 42 I CA 3.650 64.994 61.300 0.074 0.000 1.425 42 I CB -0.209 37.793 38.000 0.003 0.000 1.079 42 I HN -0.044 7.935 8.210 -0.221 0.098 0.425 43 E N -0.719 119.524 120.200 0.071 0.000 2.015 43 E HA -0.395 4.012 4.350 0.095 0.000 0.191 43 E C 2.569 179.233 176.600 0.107 0.000 0.991 43 E CA 3.167 59.614 56.400 0.079 0.000 0.802 43 E CB -0.029 29.683 29.700 0.020 0.000 0.759 43 E HN 0.206 8.549 8.360 0.005 0.020 0.447 44 E N -0.812 119.426 120.200 0.063 0.000 2.265 44 E HA -0.299 4.073 4.350 0.037 0.000 0.196 44 E C 2.124 178.757 176.600 0.056 0.000 0.996 44 E CA 2.243 58.671 56.400 0.046 0.000 0.832 44 E CB -0.483 29.232 29.700 0.026 0.000 0.756 44 E HN -0.550 7.833 8.360 0.039 0.000 0.491 45 L N -1.416 119.874 121.223 0.113 0.000 2.418 45 L HA -0.098 4.297 4.340 0.091 0.000 0.218 45 L C 0.404 177.319 176.870 0.075 0.000 1.125 45 L CA 1.984 56.911 54.840 0.144 0.000 0.835 45 L CB 0.282 42.502 42.059 0.269 0.000 0.953 45 L HN -0.595 7.560 8.230 0.134 0.156 0.454 46 W N -0.535 120.640 121.300 -0.208 0.000 2.812 46 W HA -0.149 4.017 4.660 -0.824 0.000 0.263 46 W C 0.358 176.682 176.519 -0.324 0.000 1.284 46 W CA 0.915 57.934 57.345 -0.543 0.000 1.430 46 W CB 0.921 29.971 29.460 -0.683 0.000 1.088 46 W HN -0.160 7.952 8.180 0.186 0.179 0.623 47 K N -3.328 116.967 120.400 -0.174 0.000 2.305 47 K HA -0.089 4.043 4.320 -0.313 0.000 0.199 47 K C 1.511 177.976 176.600 -0.226 0.000 1.047 47 K CA 2.213 58.376 56.287 -0.207 0.000 0.976 47 K CB 0.016 32.485 32.500 -0.053 0.000 0.765 47 K HN -0.728 7.412 8.250 -0.014 0.102 0.474 48 T N -0.054 114.389 114.554 -0.185 0.000 3.100 48 T HA -0.034 4.242 4.350 -0.124 0.000 0.253 48 T C -0.278 174.308 174.700 -0.189 0.000 1.118 48 T CA 0.362 62.377 62.100 -0.141 0.000 1.058 48 T CB 0.164 68.992 68.868 -0.068 0.000 0.953 48 T HN -0.792 7.321 8.240 -0.153 0.035 0.515 49 L N -0.379 120.653 121.223 -0.319 0.000 2.473 49 L HA -0.137 4.078 4.340 -0.208 0.000 0.265 49 L C -0.706 175.979 176.870 -0.308 0.000 1.243 49 L CA 0.695 55.328 54.840 -0.344 0.000 0.822 49 L CB 0.871 42.568 42.059 -0.603 0.000 1.101 49 L HN -0.185 7.633 8.230 -0.411 0.166 0.507 50 S N -0.558 115.003 115.700 -0.232 0.000 2.713 50 S HA 0.096 4.469 4.470 -0.161 0.000 0.277 50 S C 0.492 174.973 174.600 -0.198 0.000 1.168 50 S CA -0.661 57.436 58.200 -0.172 0.000 0.994 50 S CB 0.794 63.935 63.200 -0.098 0.000 1.054 50 S HN -0.111 8.081 8.310 -0.197 0.000 0.555 51 E N 2.026 122.146 120.200 -0.132 0.000 2.007 51 E HA -0.319 3.946 4.350 -0.141 0.000 0.194 51 E C 2.061 178.616 176.600 -0.075 0.000 0.999 51 E CA 3.569 59.904 56.400 -0.108 0.000 0.811 51 E CB 0.028 29.688 29.700 -0.067 0.000 0.762 51 E HN 0.547 8.844 8.360 -0.104 0.000 0.450 52 E N -1.264 118.911 120.200 -0.041 0.000 2.048 52 E HA -0.375 3.978 4.350 0.005 0.000 0.202 52 E C 2.074 178.683 176.600 0.016 0.000 1.021 52 E CA 3.650 60.047 56.400 -0.006 0.000 0.825 52 E CB -0.409 29.292 29.700 0.001 0.000 0.756 52 E HN 0.057 8.391 8.360 -0.043 0.000 0.454 53 E N -2.710 117.489 120.200 -0.003 0.000 2.136 53 E HA -0.341 4.075 4.350 0.110 0.000 0.202 53 E C 2.405 179.061 176.600 0.093 0.000 1.019 53 E CA 2.988 59.416 56.400 0.046 0.000 0.819 53 E CB -0.513 29.175 29.700 -0.019 0.000 0.739 53 E HN 0.431 8.774 8.360 -0.028 0.000 0.458 54 K N -1.649 118.707 120.400 -0.073 0.000 2.031 54 K HA -0.295 4.040 4.320 0.026 0.000 0.205 54 K C 2.155 178.890 176.600 0.225 0.000 1.049 54 K CA 2.833 59.102 56.287 -0.029 0.000 0.939 54 K CB -0.086 32.235 32.500 -0.298 0.000 0.717 54 K HN -0.567 7.481 8.250 -0.147 0.113 0.438 55 L N -0.277 121.014 121.223 0.113 0.000 2.021 55 L HA -0.480 4.036 4.340 0.116 -0.106 0.215 55 L C 1.750 178.709 176.870 0.147 0.000 1.074 55 L CA 3.624 58.533 54.840 0.114 0.000 0.760 55 L CB -1.054 41.040 42.059 0.059 0.000 0.889 55 L HN 0.181 8.362 8.230 0.042 0.074 0.433 56 K N -2.904 117.586 120.400 0.149 0.000 2.127 56 K HA -0.438 3.907 4.320 0.042 0.000 0.208 56 K C 2.502 179.137 176.600 0.058 0.000 1.047 56 K CA 3.221 59.563 56.287 0.091 0.000 0.927 56 K CB -0.321 32.234 32.500 0.091 0.000 0.716 56 K HN -0.360 7.977 8.250 0.144 -0.000 0.450 57 Y N -2.957 117.456 120.300 0.189 0.000 2.347 57 Y HA -0.112 4.521 4.550 0.138 0.000 0.294 57 Y C 2.333 178.313 175.900 0.133 0.000 1.117 57 Y CA 2.456 60.668 58.100 0.186 0.000 1.184 57 Y CB 0.777 39.416 38.460 0.299 0.000 1.047 57 Y HN -0.318 8.140 8.280 0.519 0.133 0.546 58 E N 0.335 120.716 120.200 0.302 0.000 2.171 58 E HA -0.439 4.023 4.350 0.187 0.000 0.197 58 E C 2.359 179.026 176.600 0.111 0.000 0.997 58 E CA 3.532 60.044 56.400 0.187 0.000 0.810 58 E CB -0.563 29.230 29.700 0.155 0.000 0.738 58 E HN 0.286 8.660 8.360 0.349 0.194 0.467 59 E N -2.013 118.241 120.200 0.090 0.000 2.208 59 E HA -0.138 4.240 4.350 0.046 0.000 0.193 59 E C 2.288 178.910 176.600 0.036 0.000 0.988 59 E CA 1.938 58.367 56.400 0.049 0.000 0.828 59 E CB -0.374 29.344 29.700 0.030 0.000 0.763 59 E HN -0.206 8.190 8.360 0.105 0.028 0.478 60 K N -1.803 118.621 120.400 0.041 0.000 2.288 60 K HA -0.163 4.161 4.320 0.007 0.000 0.201 60 K C 0.672 177.295 176.600 0.038 0.000 1.048 60 K CA 2.209 58.512 56.287 0.026 0.000 0.956 60 K CB -0.081 32.429 32.500 0.016 0.000 0.746 60 K HN -0.050 8.076 8.250 0.063 0.162 0.461 61 A N -2.484 120.367 122.820 0.051 0.000 1.924 61 A HA 0.098 4.432 4.320 0.024 0.000 0.211 61 A C 0.718 178.317 177.584 0.026 0.000 1.198 61 A CA 1.849 53.906 52.037 0.033 0.000 0.657 61 A CB 0.509 19.528 19.000 0.032 0.000 0.852 61 A HN -0.819 7.220 8.150 0.070 0.153 0.454 62 T N -0.810 113.764 114.554 0.033 0.000 2.777 62 T HA -0.274 4.092 4.350 0.027 0.000 0.266 62 T C 2.402 177.120 174.700 0.030 0.000 1.040 62 T CA 3.661 65.779 62.100 0.030 0.000 1.141 62 T CB 0.111 68.998 68.868 0.033 0.000 0.868 62 T HN -0.526 7.739 8.240 0.042 0.000 0.444 63 K N 0.452 120.868 120.400 0.026 0.000 2.211 63 K HA -0.251 4.082 4.320 0.022 0.000 0.204 63 K C 0.957 177.572 176.600 0.024 0.000 1.047 63 K CA 2.732 59.032 56.287 0.022 0.000 0.935 63 K CB -0.090 32.419 32.500 0.016 0.000 0.728 63 K HN -0.428 7.838 8.250 0.027 0.000 0.452 64 D N -3.303 117.113 120.400 0.026 0.000 2.349 64 D HA 0.037 4.982 4.640 0.027 -0.290 0.214 64 D C 1.076 177.401 176.300 0.042 0.000 1.063 64 D CA 0.558 54.575 54.000 0.029 0.000 0.847 64 D CB 0.256 41.070 40.800 0.023 0.000 0.933 64 D HN -0.656 7.586 8.370 0.025 0.143 0.513 65 L N 1.631 122.881 121.223 0.045 0.000 2.265 65 L HA -0.255 4.130 4.340 0.076 0.000 0.215 65 L C 0.619 177.543 176.870 0.091 0.000 1.117 65 L CA 2.397 57.278 54.840 0.069 0.000 0.782 65 L CB 0.049 42.141 42.059 0.056 0.000 0.914 65 L HN -0.156 7.876 8.230 0.037 0.220 0.441 66 E N -1.237 118.999 120.200 0.060 0.000 2.333 66 E HA -0.452 3.928 4.350 0.050 0.000 0.200 66 E C 2.009 178.641 176.600 0.052 0.000 1.010 66 E CA 2.821 59.250 56.400 0.050 0.000 0.841 66 E CB -1.071 28.648 29.700 0.032 0.000 0.757 66 E HN 0.099 8.445 8.360 0.048 0.042 0.508 67 R N -0.727 119.814 120.500 0.069 0.000 2.055 67 R HA -0.242 4.120 4.340 0.038 0.000 0.226 67 R C 1.917 178.268 176.300 0.086 0.000 1.135 67 R CA 2.976 59.115 56.100 0.065 0.000 0.959 67 R CB -0.044 30.297 30.300 0.068 0.000 0.854 67 R HN -0.537 7.707 8.270 0.074 0.070 0.431 68 Y N -0.318 119.983 120.300 0.003 0.000 2.207 68 Y HA -0.325 4.226 4.550 0.001 0.000 0.287 68 Y C 1.383 177.285 175.900 0.003 0.000 1.156 68 Y CA 3.134 61.236 58.100 0.002 0.000 1.182 68 Y CB -0.208 38.254 38.460 0.003 0.000 0.979 68 Y HN -0.678 7.743 8.280 0.235 0.000 0.521 69 N N -3.812 114.930 118.700 0.071 0.000 2.289 69 N HA -0.318 4.411 4.740 -0.018 0.000 0.184 69 N C 1.981 177.452 175.510 -0.064 0.000 1.016 69 N CA 2.883 55.933 53.050 -0.000 0.000 0.872 69 N CB -0.202 38.313 38.487 0.046 0.000 0.973 69 N HN -0.291 8.166 8.380 0.150 0.013 0.433 70 S N -0.124 115.545 115.700 -0.053 0.000 2.425 70 S HA -0.137 4.306 4.470 -0.045 0.000 0.225 70 S C 1.640 176.184 174.600 -0.093 0.000 1.024 70 S CA 2.886 61.053 58.200 -0.054 0.000 0.951 70 S CB 0.425 63.610 63.200 -0.025 0.000 0.796 70 S HN -0.461 7.685 8.310 -0.022 0.151 0.498 71 Q N -0.044 119.667 119.800 -0.147 0.000 2.482 71 Q HA -0.133 4.139 4.340 -0.113 0.000 0.209 71 Q C 1.195 177.049 176.000 -0.244 0.000 0.961 71 Q CA 1.964 57.660 55.803 -0.178 0.000 0.945 71 Q CB 0.013 28.638 28.738 -0.187 0.000 1.012 71 Q HN -0.533 7.545 8.270 -0.151 0.101 0.515 72 M N -1.607 117.839 119.600 -0.257 0.000 2.556 72 M HA -0.058 4.274 4.480 -0.247 0.000 0.264 72 M C 1.462 177.691 176.300 -0.118 0.000 1.163 72 M CA 1.598 56.763 55.300 -0.224 0.000 1.186 72 M CB 0.075 32.537 32.600 -0.230 0.000 1.321 72 M HN -0.723 7.233 8.290 -0.224 0.199 0.485 73 K N -1.632 118.714 120.400 -0.090 0.000 2.107 73 K HA -0.348 3.944 4.320 -0.047 0.000 0.211 73 K C 2.806 179.376 176.600 -0.050 0.000 1.049 73 K CA 2.899 59.153 56.287 -0.056 0.000 0.927 73 K CB -0.714 31.760 32.500 -0.044 0.000 0.714 73 K HN -0.431 7.761 8.250 -0.098 0.000 0.452 74 R N -3.416 117.050 120.500 -0.057 0.000 2.093 74 R HA -0.116 4.203 4.340 -0.035 0.000 0.224 74 R C 1.229 177.501 176.300 -0.047 0.000 1.101 74 R CA 2.508 58.580 56.100 -0.046 0.000 0.979 74 R CB -0.431 29.843 30.300 -0.043 0.000 0.877 74 R HN -0.343 7.877 8.270 -0.070 0.008 0.441 75 A N -0.472 122.308 122.820 -0.066 0.000 2.239 75 A HA -0.039 4.254 4.320 -0.045 0.000 0.209 75 A C 1.077 178.633 177.584 -0.046 0.000 1.171 75 A CA 1.255 53.256 52.037 -0.060 0.000 0.768 75 A CB -0.884 18.063 19.000 -0.087 0.000 0.790 75 A HN -0.566 7.444 8.150 -0.087 0.088 0.478 76 I N -3.556 116.989 120.570 -0.042 0.000 2.916 76 I HA -0.240 3.912 4.170 -0.029 0.000 0.267 76 I C 0.250 176.355 176.117 -0.020 0.000 1.263 76 I CA 0.117 61.400 61.300 -0.030 0.000 1.471 76 I CB -1.539 36.445 38.000 -0.027 0.000 1.089 76 I HN -0.397 7.572 8.210 -0.047 0.213 0.468 77 E N -0.299 119.889 120.200 -0.020 0.000 2.390 77 E HA 0.221 4.564 4.350 -0.011 0.000 0.249 77 E C -0.240 176.353 176.600 -0.012 0.000 0.981 77 E CA -1.778 54.614 56.400 -0.014 0.000 0.860 77 E CB 1.585 31.277 29.700 -0.013 0.000 1.278 77 E HN -0.804 7.467 8.360 -0.025 0.074 0.416 78 Q N 0.931 120.726 119.800 -0.008 0.000 2.600 78 Q HA -0.070 4.461 4.340 -0.005 -0.194 0.276 78 Q C -0.148 175.848 176.000 -0.007 0.000 1.006 78 Q CA 0.984 56.783 55.803 -0.006 0.000 0.942 78 Q CB -1.975 26.761 28.738 -0.004 0.000 1.383 78 Q HN 0.462 8.727 8.270 -0.008 0.000 0.414 79 E N -0.977 119.217 120.200 -0.010 0.000 2.330 79 E HA 0.050 4.395 4.350 -0.008 0.000 0.200 79 E C 0.572 177.166 176.600 -0.010 0.000 0.922 79 E CA 0.616 57.009 56.400 -0.011 0.000 0.935 79 E CB 0.494 30.184 29.700 -0.015 0.000 0.917 79 E HN 0.093 8.332 8.360 -0.013 0.114 0.491 80 S N -1.988 113.705 115.700 -0.011 0.000 2.830 80 S HA 0.211 4.679 4.470 -0.004 0.000 0.249 80 S C -0.390 174.211 174.600 0.001 0.000 1.084 80 S CA 0.426 58.621 58.200 -0.007 0.000 0.852 80 S CB 2.491 65.681 63.200 -0.017 0.000 0.802 80 S HN -0.749 7.553 8.310 -0.014 0.000 0.481 81 Q N 0.883 120.683 119.800 -0.001 0.000 2.245 81 Q HA 0.333 4.679 4.340 0.010 0.000 0.256 81 Q C -1.615 174.387 176.000 0.003 0.000 0.942 81 Q CA -0.572 55.234 55.803 0.005 0.000 0.896 81 Q CB 1.715 30.456 28.738 0.006 0.000 1.272 81 Q HN -0.361 7.905 8.270 -0.007 0.000 0.442 82 M N 0.224 119.827 119.600 0.006 0.000 2.464 82 M HA 0.721 5.459 4.480 0.002 -0.257 0.308 82 M C -0.601 175.702 176.300 0.005 0.000 1.127 82 M CA -0.911 54.391 55.300 0.004 0.000 0.913 82 M CB 2.923 35.525 32.600 0.004 0.000 1.689 82 M HN 0.015 8.310 8.290 0.008 0.000 0.445 83 S N 0.635 116.337 115.700 0.004 0.000 2.671 83 S HA 0.262 4.734 4.470 0.005 0.000 0.277 83 S C -1.296 173.305 174.600 0.003 0.000 1.165 83 S CA -0.379 57.824 58.200 0.004 0.000 0.822 83 S CB 1.226 64.429 63.200 0.004 0.000 1.150 83 S HN 0.150 8.461 8.310 0.003 0.000 0.479 84 L N 1.519 122.743 121.223 0.003 0.000 2.333 84 L HA 0.290 4.631 4.340 0.002 0.000 0.280 84 L C -1.083 175.788 176.870 0.002 0.000 1.004 84 L CA -0.121 54.720 54.840 0.002 0.000 0.820 84 L CB 1.149 43.209 42.059 0.002 0.000 1.247 84 L HN 0.256 8.488 8.230 0.003 0.000 0.416 85 K N 3.841 124.242 120.400 0.002 0.000 2.426 85 K HA 0.208 4.529 4.320 0.002 0.000 0.254 85 K C -0.987 175.614 176.600 0.001 0.000 0.936 85 K CA -0.209 56.079 56.287 0.001 0.000 0.801 85 K CB 1.404 33.905 32.500 0.001 0.000 1.139 85 K HN 0.141 8.392 8.250 0.001 0.000 0.424 86 D N 1.926 122.327 120.400 0.001 0.000 2.312 86 D HA 0.068 4.709 4.640 0.001 0.000 0.248 86 D C -0.313 175.987 176.300 0.001 0.000 1.086 86 D CA -0.467 53.534 54.000 0.001 0.000 0.948 86 D CB 1.745 42.546 40.800 0.001 0.000 1.162 86 D HN 0.126 8.497 8.370 0.001 0.000 0.446 87 S N 0.587 116.287 115.700 0.001 0.000 2.433 87 S HA 0.164 4.634 4.470 0.001 0.000 0.310 87 S C 0.487 175.088 174.600 0.001 0.000 1.097 87 S CA -0.883 57.318 58.200 0.001 0.000 1.103 87 S CB 1.572 64.772 63.200 0.000 0.000 0.992 87 S HN -0.114 8.196 8.310 0.001 0.000 0.469 88 G N 4.482 113.282 108.800 0.001 0.000 2.683 88 G HA2 0.153 4.113 3.960 0.001 0.000 0.260 88 G HA3 0.153 4.113 3.960 0.001 0.000 0.260 88 G C -1.521 173.379 174.900 0.000 0.000 1.238 88 G CA -1.167 43.933 45.100 0.001 0.000 0.934 88 G HN 0.157 8.448 8.290 0.001 0.000 0.534 89 P HA 0.107 4.528 4.420 0.000 0.000 0.274 89 P C -1.077 176.223 177.300 0.000 0.000 1.260 89 P CA -0.512 62.588 63.100 0.000 0.000 0.793 89 P CB 1.015 32.716 31.700 0.000 0.000 1.048 90 S N -0.783 114.917 115.700 0.000 0.000 2.758 90 S HA 0.400 4.870 4.470 0.000 0.000 0.292 90 S C -0.820 173.780 174.600 0.000 0.000 1.131 90 S CA -0.642 57.559 58.200 0.000 0.000 0.997 90 S CB 0.369 63.569 63.200 0.000 0.000 1.111 90 S HN 0.288 8.598 8.310 0.000 0.000 0.552 91 S N 0.370 116.070 115.700 0.000 0.000 2.740 91 S HA 0.340 4.810 4.470 0.000 0.000 0.300 91 S C -0.443 174.157 174.600 0.000 0.000 1.147 91 S CA -0.582 57.618 58.200 0.000 0.000 0.871 91 S CB 0.651 63.852 63.200 0.000 0.000 1.173 91 S HN 0.474 8.784 8.310 0.000 0.000 0.510 92 G N 0.000 108.800 108.800 0.000 0.000 5.446 92 G HA2 0.000 nan 3.960 nan 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 92 G CA 0.000 45.100 45.100 0.000 0.000 0.502 92 G HN 0.000 8.290 8.290 0.000 0.000 0.925