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 2cuh_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSSGSSGPDG PTQLRALNLT EGFAVLHWKP PQNPVDTYDI QVTAPGAPPL DATA SEQUENCE QAETPGSAVD YPLHDLVLHT NYTATVRGLR GPNLTSPASI TFTTGLEAPR DATA SEQUENCE DLEAKEVTPS GPSSG 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 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.902 174.900 0.003 0.000 0.946 1 G CA 0.000 45.102 45.100 0.003 0.000 0.502 2 S N 3.636 119.338 115.700 0.003 0.000 2.611 2 S HA -0.072 4.401 4.470 0.004 0.000 0.317 2 S C -0.205 174.398 174.600 0.004 0.000 1.208 2 S CA 0.602 58.804 58.200 0.004 0.000 1.217 2 S CB -0.121 63.081 63.200 0.003 0.000 1.085 2 S HN -0.123 8.189 8.310 0.003 0.000 0.529 3 S N 5.793 121.495 115.700 0.005 0.000 2.667 3 S HA 0.236 4.709 4.470 0.005 0.000 0.304 3 S C 0.019 174.623 174.600 0.006 0.000 1.135 3 S CA -0.372 57.831 58.200 0.005 0.000 1.125 3 S CB 0.728 63.931 63.200 0.006 0.000 0.996 3 S HN 0.077 8.390 8.310 0.005 0.000 0.474 4 G N 3.560 112.364 108.800 0.006 0.000 2.504 4 G HA2 0.038 4.002 3.960 0.007 0.000 0.288 4 G HA3 0.038 4.002 3.960 0.007 0.000 0.288 4 G C -0.954 173.951 174.900 0.009 0.000 1.182 4 G CA -0.543 44.562 45.100 0.007 0.000 0.894 4 G HN 0.187 8.481 8.290 0.006 0.000 0.521 5 S N -0.120 115.586 115.700 0.010 0.000 2.430 5 S HA 0.300 4.778 4.470 0.013 0.000 0.289 5 S C -0.896 173.712 174.600 0.013 0.000 1.143 5 S CA 0.025 58.232 58.200 0.012 0.000 1.067 5 S CB -0.016 63.192 63.200 0.013 0.000 0.964 5 S HN -0.199 8.116 8.310 0.009 0.000 0.485 6 S N 5.965 121.674 115.700 0.014 0.000 2.556 6 S HA 0.236 4.716 4.470 0.016 0.000 0.271 6 S C -0.623 173.987 174.600 0.018 0.000 1.135 6 S CA -0.020 58.189 58.200 0.015 0.000 0.858 6 S CB 1.162 64.368 63.200 0.011 0.000 1.114 6 S HN 0.368 8.686 8.310 0.014 0.000 0.468 7 G N 1.372 110.184 108.800 0.020 0.000 2.482 7 G HA2 0.402 4.376 3.960 0.023 0.000 0.317 7 G HA3 0.402 4.380 3.960 0.030 0.000 0.317 7 G C -1.862 173.048 174.900 0.018 0.000 1.241 7 G CA -1.162 43.952 45.100 0.023 0.000 0.967 7 G HN 0.034 8.335 8.290 0.019 0.000 0.482 8 P HA 0.108 4.530 4.420 0.003 0.000 0.296 8 P C -1.331 175.972 177.300 0.005 0.000 1.295 8 P CA -1.020 62.084 63.100 0.006 0.000 0.754 8 P CB 1.426 33.127 31.700 0.001 0.000 1.311 9 D N -4.022 116.374 120.400 -0.007 0.000 2.333 9 D HA 0.022 4.658 4.640 -0.006 0.000 0.208 9 D C 0.637 176.925 176.300 -0.020 0.000 0.984 9 D CA 1.522 55.514 54.000 -0.014 0.000 0.873 9 D CB 0.607 41.391 40.800 -0.027 0.000 0.935 9 D HN 0.144 8.507 8.370 -0.011 0.000 0.521 10 G N -1.450 107.336 108.800 -0.023 0.000 2.820 10 G HA2 0.327 4.270 3.960 -0.029 0.000 0.291 10 G HA3 0.327 4.254 3.960 -0.056 0.000 0.291 10 G C -3.069 171.809 174.900 -0.037 0.000 1.323 10 G CA -2.410 42.668 45.100 -0.037 0.000 1.055 10 G HN -0.517 7.726 8.290 -0.020 0.035 0.520 11 P HA 0.006 4.554 4.420 -0.066 -0.167 0.271 11 P C -1.087 176.199 177.300 -0.024 0.000 1.216 11 P CA -0.136 62.872 63.100 -0.153 0.000 0.771 11 P CB 1.215 32.585 31.700 -0.550 0.000 0.864 12 T N -1.410 113.175 114.554 0.052 0.000 2.812 12 T HA 0.195 4.572 4.350 0.045 0.000 0.294 12 T C -0.645 174.107 174.700 0.086 0.000 1.159 12 T CA -1.551 60.584 62.100 0.057 0.000 1.008 12 T CB 2.864 71.755 68.868 0.040 0.000 1.289 12 T HN -0.559 7.734 8.240 0.089 0.000 0.514 13 Q N -2.468 117.372 119.800 0.067 0.000 2.468 13 Q HA -0.403 3.969 4.340 0.053 0.000 0.289 13 Q C -1.587 174.463 176.000 0.085 0.000 1.299 13 Q CA 0.695 56.537 55.803 0.066 0.000 0.838 13 Q CB -1.792 26.981 28.738 0.058 0.000 1.195 13 Q HN 0.414 8.716 8.270 0.054 0.000 0.456 14 L N -1.629 119.655 121.223 0.101 0.000 2.559 14 L HA -0.005 4.602 4.340 0.157 -0.173 0.274 14 L C 0.375 177.299 176.870 0.090 0.000 1.205 14 L CA 0.578 55.493 54.840 0.124 0.000 0.907 14 L CB 0.043 42.184 42.059 0.138 0.000 1.153 14 L HN -0.387 7.888 8.230 0.092 0.010 0.490 15 R N 6.042 126.588 120.500 0.077 0.000 2.803 15 R HA 0.263 4.630 4.340 0.045 0.000 0.276 15 R C -1.803 174.508 176.300 0.018 0.000 0.978 15 R CA -1.479 54.644 56.100 0.038 0.000 0.939 15 R CB 3.509 33.810 30.300 0.002 0.000 1.179 15 R HN -0.211 8.116 8.270 0.094 0.000 0.472 16 A N 2.958 125.780 122.820 0.003 0.000 2.294 16 A HA 0.140 4.420 4.320 -0.066 0.000 0.316 16 A C -0.710 176.828 177.584 -0.078 0.000 1.359 16 A CA -0.756 51.263 52.037 -0.030 0.000 0.956 16 A CB -0.053 18.971 19.000 0.041 0.000 1.155 16 A HN 0.228 8.387 8.150 0.015 0.000 0.544 17 L N 2.212 123.350 121.223 -0.142 0.000 2.476 17 L HA -0.014 4.209 4.340 -0.196 0.000 0.255 17 L C -0.146 176.657 176.870 -0.112 0.000 1.218 17 L CA -0.768 53.951 54.840 -0.202 0.000 0.819 17 L CB 1.643 43.445 42.059 -0.427 0.000 1.119 17 L HN 0.182 8.341 8.230 -0.119 0.000 0.485 18 N N 1.574 120.219 118.700 -0.092 0.000 2.452 18 N HA -0.070 4.655 4.740 -0.025 0.000 0.266 18 N C -0.642 174.857 175.510 -0.019 0.000 1.175 18 N CA -0.176 52.849 53.050 -0.041 0.000 0.945 18 N CB 0.049 38.516 38.487 -0.033 0.000 1.063 18 N HN 0.018 8.327 8.380 -0.119 0.000 0.472 19 L N 3.307 124.532 121.223 0.003 0.000 2.479 19 L HA -0.008 4.437 4.340 0.023 -0.091 0.270 19 L C 0.891 177.801 176.870 0.066 0.000 1.236 19 L CA -0.185 54.677 54.840 0.035 0.000 0.823 19 L CB -0.379 41.712 42.059 0.053 0.000 1.098 19 L HN 0.219 8.453 8.230 0.006 0.000 0.500 20 T N 1.871 116.498 114.554 0.122 0.000 2.848 20 T HA 0.079 4.465 4.350 0.061 0.000 0.285 20 T C -0.347 174.416 174.700 0.105 0.000 0.995 20 T CA -0.443 61.715 62.100 0.097 0.000 0.970 20 T CB 1.927 70.845 68.868 0.083 0.000 0.976 20 T HN -0.369 7.983 8.240 0.187 0.000 0.441 21 E N 5.627 125.861 120.200 0.057 0.000 2.325 21 E HA -0.321 4.050 4.350 0.035 0.000 0.232 21 E C 0.070 176.720 176.600 0.083 0.000 1.276 21 E CA 0.607 57.032 56.400 0.043 0.000 0.717 21 E CB -0.916 28.782 29.700 -0.003 0.000 1.192 21 E HN 0.641 9.027 8.360 0.042 0.000 0.380 22 G N -5.116 103.754 108.800 0.117 0.000 2.291 22 G HA2 -0.408 3.631 3.960 0.132 0.000 0.271 22 G HA3 -0.408 3.628 3.960 0.127 0.000 0.271 22 G C -1.399 173.652 174.900 0.251 0.000 1.099 22 G CA -0.089 45.100 45.100 0.148 0.000 0.919 22 G HN 0.112 8.446 8.290 0.103 0.017 0.496 23 F N 0.309 120.270 119.950 0.018 0.000 2.445 23 F HA 0.194 4.730 4.527 0.015 0.000 0.348 23 F C -2.316 173.471 175.800 -0.021 0.000 1.125 23 F CA -2.268 55.733 58.000 0.001 0.000 0.983 23 F CB 1.957 40.947 39.000 -0.016 0.000 1.198 23 F HN -1.052 7.399 8.300 0.249 -0.002 0.436 24 A N 8.513 131.144 122.820 -0.313 0.000 2.274 24 A HA 0.392 4.548 4.320 -0.273 0.000 0.309 24 A C -2.234 174.974 177.584 -0.625 0.000 1.226 24 A CA -1.320 50.508 52.037 -0.348 0.000 0.853 24 A CB 1.409 20.387 19.000 -0.037 0.000 1.146 24 A HN 0.528 8.495 8.150 -0.305 0.000 0.518 25 V N -1.903 117.665 119.914 -0.576 0.000 3.102 25 V HA 0.559 4.353 4.120 -0.544 0.000 0.312 25 V C -2.118 173.696 176.094 -0.467 0.000 1.135 25 V CA -2.864 59.125 62.300 -0.518 0.000 1.022 25 V CB 3.444 35.026 31.823 -0.400 0.000 1.056 25 V HN 0.090 7.991 8.190 -0.482 0.000 0.436 26 L N -0.745 120.255 121.223 -0.371 0.000 2.344 26 L HA 0.347 4.540 4.340 -0.245 0.000 0.272 26 L C -1.181 175.444 176.870 -0.408 0.000 1.035 26 L CA -1.138 53.546 54.840 -0.260 0.000 0.807 26 L CB 2.169 44.195 42.059 -0.055 0.000 1.237 26 L HN -0.555 7.462 8.230 -0.354 0.000 0.442 27 H N 0.184 119.115 119.070 -0.232 0.000 2.924 27 H HA 0.439 4.680 4.556 -0.525 0.000 0.333 27 H C -1.261 173.993 175.328 -0.123 0.000 0.979 27 H CA -0.924 54.945 56.048 -0.299 0.000 1.326 27 H CB 3.015 32.648 29.762 -0.215 0.000 1.600 27 H HN 0.234 8.518 8.280 0.007 0.000 0.520 28 W N 1.776 123.046 121.300 -0.049 0.000 2.864 28 W HA 0.420 5.068 4.660 -0.020 0.000 0.343 28 W C -2.190 174.300 176.519 -0.049 0.000 1.109 28 W CA -2.933 54.375 57.345 -0.063 0.000 1.192 28 W CB 2.357 31.731 29.460 -0.143 0.000 1.426 28 W HN -0.077 7.594 8.180 -0.848 0.000 0.529 29 K N 2.479 123.070 120.400 0.318 0.000 2.248 29 K HA 0.441 4.862 4.320 0.169 0.000 0.281 29 K C -1.480 175.281 176.600 0.269 0.000 1.054 29 K CA -3.357 53.063 56.287 0.221 0.000 0.903 29 K CB 1.164 33.741 32.500 0.128 0.000 1.077 29 K HN 0.119 8.540 8.250 0.285 0.000 0.474 30 P HA 0.211 4.798 4.420 0.279 0.000 0.271 30 P C -1.851 175.536 177.300 0.144 0.000 1.226 30 P CA -1.532 61.710 63.100 0.236 0.000 0.765 30 P CB -0.502 31.332 31.700 0.224 0.000 0.835 31 P HA -0.011 4.448 4.420 0.066 0.000 0.273 31 P C 0.472 177.811 177.300 0.064 0.000 1.250 31 P CA -1.138 62.007 63.100 0.074 0.000 0.793 31 P CB 1.027 32.760 31.700 0.054 0.000 1.011 32 Q N 0.484 120.311 119.800 0.045 0.000 2.142 32 Q HA -0.343 4.020 4.340 0.039 0.000 0.213 32 Q C 0.121 176.143 176.000 0.037 0.000 1.004 32 Q CA 2.480 58.305 55.803 0.037 0.000 0.883 32 Q CB -0.044 28.709 28.738 0.026 0.000 0.939 32 Q HN 0.424 8.718 8.270 0.040 0.000 0.413 33 N N -2.861 115.859 118.700 0.033 0.000 2.417 33 N HA 0.328 5.084 4.740 0.028 0.000 0.274 33 N C -2.414 173.117 175.510 0.034 0.000 0.987 33 N CA -2.855 50.211 53.050 0.026 0.000 0.912 33 N CB 2.169 40.661 38.487 0.009 0.000 1.177 33 N HN -0.168 8.223 8.380 0.030 0.007 0.490 34 P HA 0.052 4.541 4.420 0.116 0.000 0.271 34 P C -0.745 176.546 177.300 -0.015 0.000 1.216 34 P CA -0.481 62.656 63.100 0.062 0.000 0.776 34 P CB 0.863 32.610 31.700 0.078 0.000 0.881 35 V N -1.936 117.923 119.914 -0.092 0.000 3.556 35 V HA 0.317 4.338 4.120 -0.165 0.000 0.292 35 V C 0.239 176.174 176.094 -0.265 0.000 1.030 35 V CA -2.248 59.904 62.300 -0.247 0.000 1.009 35 V CB 1.238 32.772 31.823 -0.483 0.000 1.242 35 V HN -0.362 7.812 8.190 -0.026 0.000 0.431 36 D N -0.208 120.022 120.400 -0.283 0.000 2.369 36 D HA 0.306 4.864 4.640 -0.137 0.000 0.231 36 D C -0.305 175.843 176.300 -0.253 0.000 0.967 36 D CA 2.332 56.212 54.000 -0.200 0.000 0.905 36 D CB 1.817 42.536 40.800 -0.135 0.000 1.044 36 D HN -0.046 8.147 8.370 -0.294 0.000 0.487 37 T N -3.831 110.512 114.554 -0.352 0.000 2.952 37 T HA 0.581 4.974 4.350 -0.232 -0.182 0.305 37 T C -1.873 172.560 174.700 -0.445 0.000 1.064 37 T CA -1.009 60.909 62.100 -0.303 0.000 1.008 37 T CB 2.839 71.620 68.868 -0.146 0.000 1.078 37 T HN -0.784 7.238 8.240 -0.364 0.000 0.459 38 Y N 1.801 122.011 120.300 -0.150 0.000 2.328 38 Y HA 0.306 4.856 4.550 -0.308 -0.185 0.337 38 Y C -1.016 174.736 175.900 -0.246 0.000 1.008 38 Y CA -1.087 56.844 58.100 -0.281 0.000 1.129 38 Y CB 1.349 39.530 38.460 -0.465 0.000 1.185 38 Y HN 0.647 8.909 8.280 -0.031 0.000 0.476 39 D N 3.932 124.278 120.400 -0.090 0.000 2.347 39 D HA 0.228 5.065 4.640 -0.101 -0.258 0.235 39 D C -1.418 174.827 176.300 -0.093 0.000 1.149 39 D CA -0.665 53.279 54.000 -0.094 0.000 0.850 39 D CB 1.304 42.057 40.800 -0.079 0.000 1.061 39 D HN -0.176 8.028 8.370 -0.102 0.105 0.487 40 I N 5.930 126.435 120.570 -0.108 0.000 2.441 40 I HA 0.287 4.582 4.170 -0.033 -0.145 0.295 40 I C -1.858 174.247 176.117 -0.020 0.000 0.994 40 I CA -1.359 59.904 61.300 -0.063 0.000 1.144 40 I CB 3.271 41.216 38.000 -0.092 0.000 1.314 40 I HN -0.376 7.747 8.210 -0.144 0.000 0.445 41 Q N 6.091 125.903 119.800 0.020 0.000 2.303 41 Q HA 0.460 4.945 4.340 0.033 -0.126 0.267 41 Q C -1.385 174.656 176.000 0.068 0.000 1.011 41 Q CA -1.458 54.366 55.803 0.036 0.000 0.740 41 Q CB 3.375 32.127 28.738 0.022 0.000 1.250 41 Q HN 0.022 8.274 8.270 0.030 0.036 0.458 42 V N 9.440 129.406 119.914 0.086 0.000 2.394 42 V HA 0.683 5.110 4.120 0.125 -0.232 0.282 42 V C -1.080 175.091 176.094 0.127 0.000 1.031 42 V CA -1.127 61.245 62.300 0.120 0.000 0.881 42 V CB 1.011 32.910 31.823 0.126 0.000 0.982 42 V HN 0.331 8.567 8.190 0.076 0.000 0.451 43 T N 1.818 116.446 114.554 0.123 0.000 2.843 43 T HA 0.457 4.879 4.350 0.121 0.000 0.302 43 T C -2.233 172.488 174.700 0.036 0.000 1.232 43 T CA -2.103 60.052 62.100 0.091 0.000 1.009 43 T CB 2.854 71.748 68.868 0.044 0.000 1.254 43 T HN 0.746 9.053 8.240 0.111 0.000 0.504 44 A N -1.075 121.729 122.820 -0.027 0.000 2.610 44 A HA 0.503 4.738 4.320 -0.142 0.000 0.291 44 A C -2.615 174.901 177.584 -0.114 0.000 1.086 44 A CA -1.644 50.302 52.037 -0.151 0.000 0.677 44 A CB 1.963 20.711 19.000 -0.421 0.000 1.278 44 A HN 0.409 8.563 8.150 0.005 0.000 0.414 45 P HA -0.021 4.363 4.420 -0.060 0.000 0.264 45 P C -0.581 176.671 177.300 -0.080 0.000 1.537 45 P CA 0.459 63.508 63.100 -0.086 0.000 1.189 45 P CB -1.658 29.991 31.700 -0.085 0.000 1.687 46 G N 2.996 111.764 108.800 -0.053 0.000 2.436 46 G HA2 -0.219 3.729 3.960 -0.019 0.000 0.204 46 G HA3 -0.219 3.716 3.960 -0.041 0.000 0.204 46 G C -1.478 173.411 174.900 -0.018 0.000 1.026 46 G CA -0.110 44.970 45.100 -0.034 0.000 0.658 46 G HN -0.104 8.161 8.290 -0.041 0.000 0.499 47 A N 1.870 124.667 122.820 -0.039 0.000 2.386 47 A HA 0.176 4.530 4.320 0.057 0.000 0.248 47 A C -1.779 175.851 177.584 0.077 0.000 1.082 47 A CA -1.025 51.032 52.037 0.033 0.000 0.789 47 A CB -0.054 18.955 19.000 0.014 0.000 1.025 47 A HN -0.137 7.886 8.150 -0.097 0.069 0.490 48 P HA 0.228 4.687 4.420 0.066 0.000 0.271 48 P C -1.699 175.667 177.300 0.110 0.000 1.218 48 P CA -1.379 61.776 63.100 0.092 0.000 0.780 48 P CB -0.744 31.008 31.700 0.087 0.000 0.901 49 P HA 0.114 4.709 4.420 0.087 -0.124 0.271 49 P C -1.109 176.238 177.300 0.078 0.000 1.216 49 P CA -0.738 62.408 63.100 0.076 0.000 0.776 49 P CB 0.882 32.613 31.700 0.052 0.000 0.881 50 L N 2.696 123.968 121.223 0.081 0.000 2.385 50 L HA 0.460 4.844 4.340 0.074 0.000 0.273 50 L C -2.268 174.642 176.870 0.067 0.000 0.990 50 L CA -0.148 54.737 54.840 0.076 0.000 0.821 50 L CB 3.645 45.749 42.059 0.075 0.000 1.279 50 L HN 0.241 8.522 8.230 0.086 0.000 0.412 51 Q N 6.350 126.188 119.800 0.063 0.000 2.356 51 Q HA 0.445 4.806 4.340 0.035 0.000 0.270 51 Q C -1.489 174.544 176.000 0.055 0.000 1.058 51 Q CA -0.952 54.878 55.803 0.045 0.000 0.802 51 Q CB 2.448 31.205 28.738 0.032 0.000 1.303 51 Q HN 0.318 8.629 8.270 0.068 0.000 0.444 52 A N 4.141 126.973 122.820 0.019 0.000 2.557 52 A HA 0.327 4.683 4.320 0.061 0.000 0.292 52 A C -2.873 174.636 177.584 -0.125 0.000 1.139 52 A CA 0.082 52.128 52.037 0.015 0.000 0.665 52 A CB 3.166 22.264 19.000 0.163 0.000 1.285 52 A HN 0.250 8.392 8.150 -0.014 0.000 0.433 53 E N -2.193 117.924 120.200 -0.139 0.000 2.412 53 E HA 0.818 5.194 4.350 -0.236 -0.167 0.279 53 E C -1.275 175.258 176.600 -0.111 0.000 0.984 53 E CA -0.547 55.756 56.400 -0.162 0.000 0.788 53 E CB 4.246 33.915 29.700 -0.051 0.000 1.277 53 E HN 0.177 8.535 8.360 -0.003 0.000 0.455 54 T N 0.953 115.488 114.554 -0.031 0.000 2.916 54 T HA 0.505 4.990 4.350 0.224 0.000 0.305 54 T C -2.290 172.535 174.700 0.208 0.000 1.119 54 T CA -3.447 58.760 62.100 0.178 0.000 1.008 54 T CB 1.443 70.507 68.868 0.326 0.000 1.129 54 T HN -0.033 8.187 8.240 -0.033 0.000 0.480 55 P HA 0.209 4.772 4.420 0.061 -0.106 0.271 55 P C 0.778 178.209 177.300 0.217 0.000 1.218 55 P CA -0.536 62.647 63.100 0.139 0.000 0.780 55 P CB 0.889 32.659 31.700 0.117 0.000 0.901 56 G N 0.811 109.656 108.800 0.075 0.000 2.516 56 G HA2 -0.358 3.678 3.960 0.126 0.000 0.221 56 G HA3 -0.358 3.802 3.960 -0.032 -0.219 0.221 56 G C 0.119 175.183 174.900 0.273 0.000 1.107 56 G CA 1.565 46.733 45.100 0.113 0.000 0.747 56 G HN 0.570 8.784 8.290 -0.013 0.068 0.567 57 S N -1.759 114.056 115.700 0.192 0.000 2.754 57 S HA -0.165 4.393 4.470 0.147 0.000 0.223 57 S C -1.067 173.636 174.600 0.172 0.000 0.951 57 S CA 0.346 58.640 58.200 0.156 0.000 0.954 57 S CB -0.528 62.731 63.200 0.099 0.000 0.780 57 S HN -0.246 8.087 8.310 0.152 0.069 0.509 58 A N 0.887 123.868 122.820 0.269 0.000 2.386 58 A HA 0.406 4.778 4.320 0.086 0.000 0.311 58 A C -1.754 175.922 177.584 0.153 0.000 1.068 58 A CA -0.738 51.410 52.037 0.185 0.000 0.743 58 A CB 2.684 21.811 19.000 0.212 0.000 1.258 58 A HN -0.430 7.834 8.150 0.401 0.127 0.429 59 V N -3.029 116.785 119.914 -0.168 0.000 2.988 59 V HA 0.319 4.119 4.120 -0.534 0.000 0.356 59 V C -1.771 173.622 176.094 -1.167 0.000 1.380 59 V CA -2.662 59.297 62.300 -0.569 0.000 1.184 59 V CB -0.167 31.485 31.823 -0.284 0.000 1.204 59 V HN 0.261 8.354 8.190 -0.162 0.000 0.530 60 D N -3.713 116.079 120.400 -1.014 0.000 2.787 60 D HA 0.131 4.092 4.640 -1.354 -0.134 0.215 60 D C -2.165 173.842 176.300 -0.489 0.000 1.246 60 D CA -0.474 52.936 54.000 -0.984 0.000 0.798 60 D CB 2.443 42.736 40.800 -0.846 0.000 1.649 60 D HN -0.770 7.156 8.370 -0.628 0.067 0.507 61 Y N 0.838 120.811 120.300 -0.544 0.000 2.488 61 Y HA 0.310 4.740 4.550 -0.200 0.000 0.330 61 Y C -2.170 173.553 175.900 -0.294 0.000 1.013 61 Y CA -2.947 54.996 58.100 -0.261 0.000 1.304 61 Y CB 2.270 40.695 38.460 -0.057 0.000 1.098 61 Y HN -0.249 7.742 8.280 -0.482 0.000 0.498 62 P HA 0.066 4.107 4.420 -0.631 0.000 0.271 62 P C -1.650 175.217 177.300 -0.720 0.000 1.233 62 P CA -0.231 62.501 63.100 -0.613 0.000 0.764 62 P CB 0.358 31.815 31.700 -0.405 0.000 0.825 63 L N 5.189 126.023 121.223 -0.647 0.000 2.295 63 L HA 0.290 4.247 4.340 -0.638 0.000 0.285 63 L C -0.989 175.581 176.870 -0.500 0.000 1.035 63 L CA -0.792 53.735 54.840 -0.522 0.000 0.806 63 L CB 1.071 43.007 42.059 -0.205 0.000 1.214 63 L HN 0.326 8.180 8.230 -0.627 0.000 0.426 64 H N 1.590 120.569 119.070 -0.152 0.000 2.824 64 H HA 0.356 4.878 4.556 -0.056 0.000 0.345 64 H C -0.305 174.989 175.328 -0.056 0.000 1.252 64 H CA -1.809 54.215 56.048 -0.040 0.000 1.246 64 H CB 2.095 31.934 29.762 0.128 0.000 1.908 64 H HN -0.023 7.721 8.280 -0.894 0.000 0.601 65 D N -2.407 118.107 120.400 0.189 0.000 2.870 65 D HA -0.343 4.338 4.640 0.067 0.000 0.228 65 D C -1.308 174.979 176.300 -0.020 0.000 1.147 65 D CA 1.407 55.456 54.000 0.082 0.000 0.757 65 D CB -0.588 40.274 40.800 0.103 0.000 1.091 65 D HN 0.391 8.888 8.370 0.212 0.000 0.429 66 L N -2.441 118.731 121.223 -0.084 0.000 2.307 66 L HA 0.155 4.157 4.340 -0.564 0.000 0.282 66 L C -0.355 176.573 176.870 0.096 0.000 1.051 66 L CA -0.697 53.969 54.840 -0.290 0.000 0.804 66 L CB 1.067 42.844 42.059 -0.469 0.000 1.197 66 L HN -0.477 7.727 8.230 -0.009 0.021 0.431 67 V N 4.535 124.688 119.914 0.398 0.000 2.450 67 V HA -0.288 3.957 4.120 0.209 0.000 0.281 67 V C -0.019 176.266 176.094 0.319 0.000 1.019 67 V CA 1.112 63.612 62.300 0.335 0.000 1.062 67 V CB 0.202 32.197 31.823 0.287 0.000 0.979 67 V HN 0.289 8.876 8.190 0.662 0.000 0.477 68 L N 6.619 127.971 121.223 0.215 0.000 1.980 68 L HA -0.335 4.263 4.340 0.216 -0.128 0.232 68 L C 1.488 178.523 176.870 0.275 0.000 1.092 68 L CA 3.434 58.407 54.840 0.222 0.000 0.808 68 L CB -0.632 41.528 42.059 0.168 0.000 0.908 68 L HN 0.343 8.672 8.230 0.166 0.000 0.442 69 H N -1.007 118.102 119.070 0.065 0.000 3.195 69 H HA -0.063 4.507 4.556 0.024 0.000 0.241 69 H C -0.866 174.455 175.328 -0.013 0.000 1.823 69 H CA -0.045 56.018 56.048 0.025 0.000 1.466 69 H CB -1.260 28.511 29.762 0.016 0.000 1.819 69 H HN 0.150 8.593 8.280 0.273 0.000 0.575 70 T N 2.865 117.441 114.554 0.037 0.000 3.579 70 T HA -0.031 4.223 4.350 -0.160 0.000 0.360 70 T C -1.863 172.682 174.700 -0.257 0.000 1.285 70 T CA -0.878 61.128 62.100 -0.157 0.000 1.127 70 T CB 1.899 70.606 68.868 -0.268 0.000 1.244 70 T HN -0.070 8.164 8.240 0.074 0.051 0.476 71 N N 4.394 122.914 118.700 -0.300 0.000 2.402 71 N HA 0.015 4.614 4.740 -0.235 0.000 0.252 71 N C -1.000 174.257 175.510 -0.422 0.000 1.118 71 N CA 0.199 53.075 53.050 -0.289 0.000 0.945 71 N CB 0.039 38.405 38.487 -0.201 0.000 1.147 71 N HN 0.253 8.475 8.380 -0.263 0.000 0.495 72 Y N 6.288 126.360 120.300 -0.380 0.000 2.341 72 Y HA 0.032 4.462 4.550 -0.201 0.000 0.340 72 Y C 0.003 175.648 175.900 -0.426 0.000 0.997 72 Y CA 0.009 57.895 58.100 -0.356 0.000 1.149 72 Y CB 0.978 39.242 38.460 -0.327 0.000 1.171 72 Y HN -0.289 7.803 8.280 -0.313 0.000 0.494 73 T N 7.805 122.313 114.554 -0.077 0.000 2.728 73 T HA 0.194 4.501 4.350 -0.070 0.000 0.296 73 T C -1.122 173.615 174.700 0.062 0.000 0.940 73 T CA 0.064 62.143 62.100 -0.034 0.000 1.013 73 T CB 0.379 69.232 68.868 -0.025 0.000 0.912 73 T HN 0.679 8.892 8.240 -0.046 0.000 0.484 74 A N 7.605 130.503 122.820 0.131 0.000 2.325 74 A HA 0.917 5.555 4.320 0.139 -0.235 0.333 74 A C -1.726 175.933 177.584 0.125 0.000 1.155 74 A CA -2.339 49.801 52.037 0.172 0.000 0.814 74 A CB 3.013 22.191 19.000 0.296 0.000 1.206 74 A HN -0.051 8.188 8.150 0.148 0.000 0.482 75 T N 5.028 119.634 114.554 0.087 0.000 2.963 75 T HA 0.359 4.912 4.350 0.059 -0.168 0.328 75 T C -0.855 173.858 174.700 0.021 0.000 1.048 75 T CA -0.520 61.611 62.100 0.050 0.000 1.033 75 T CB 0.869 69.754 68.868 0.028 0.000 1.010 75 T HN 0.042 8.303 8.240 0.083 0.029 0.469 76 V N 8.140 128.060 119.914 0.010 0.000 2.686 76 V HA 0.350 4.600 4.120 -0.079 -0.178 0.295 76 V C -0.855 175.168 176.094 -0.119 0.000 1.057 76 V CA -0.385 61.868 62.300 -0.079 0.000 1.012 76 V CB 1.059 32.805 31.823 -0.128 0.000 1.006 76 V HN 0.836 9.051 8.190 0.041 0.000 0.477 77 R N 2.473 122.887 120.500 -0.144 0.000 2.869 77 R HA 0.332 4.607 4.340 -0.107 0.000 0.263 77 R C -1.616 174.618 176.300 -0.111 0.000 1.066 77 R CA -1.744 54.288 56.100 -0.113 0.000 0.960 77 R CB 5.306 35.556 30.300 -0.083 0.000 1.221 77 R HN 0.209 8.308 8.270 -0.158 0.077 0.474 78 G N -1.081 107.646 108.800 -0.122 0.000 2.675 78 G HA2 0.491 4.265 3.960 -0.310 0.000 0.297 78 G HA3 0.491 4.355 3.960 -0.160 0.000 0.297 78 G C -2.181 172.605 174.900 -0.191 0.000 1.399 78 G CA -0.461 44.523 45.100 -0.194 0.000 0.981 78 G HN 0.223 8.451 8.290 -0.104 0.000 0.519 79 L N 5.665 126.744 121.223 -0.240 0.000 2.363 79 L HA 0.117 4.379 4.340 -0.129 0.000 0.286 79 L C -1.097 175.675 176.870 -0.164 0.000 1.106 79 L CA -0.701 54.036 54.840 -0.172 0.000 0.859 79 L CB -1.114 40.849 42.059 -0.160 0.000 1.223 79 L HN 0.542 8.571 8.230 -0.335 0.000 0.446 80 R N 3.991 124.420 120.500 -0.120 0.000 2.335 80 R HA 0.242 4.517 4.340 -0.108 0.000 0.302 80 R C 0.119 176.378 176.300 -0.070 0.000 1.147 80 R CA -1.960 54.082 56.100 -0.097 0.000 1.111 80 R CB 0.648 30.897 30.300 -0.085 0.000 1.122 80 R HN -0.388 7.819 8.270 -0.105 0.000 0.557 81 G N 6.813 115.574 108.800 -0.065 0.000 2.569 81 G HA2 -0.343 3.590 3.960 -0.045 0.000 0.259 81 G HA3 -0.343 3.592 3.960 -0.042 0.000 0.259 81 G C -2.062 172.811 174.900 -0.045 0.000 1.263 81 G CA -0.229 44.842 45.100 -0.048 0.000 0.928 81 G HN 0.117 8.363 8.290 -0.073 0.000 0.572 82 P HA -0.027 4.374 4.420 -0.031 0.000 0.239 82 P C -1.304 175.977 177.300 -0.033 0.000 1.184 82 P CA 0.405 63.486 63.100 -0.031 0.000 0.760 82 P CB -0.065 31.620 31.700 -0.025 0.000 0.884 83 N N -1.230 117.448 118.700 -0.038 0.000 2.653 83 N HA 0.251 4.971 4.740 -0.033 0.000 0.294 83 N C -2.014 173.467 175.510 -0.048 0.000 1.305 83 N CA -0.563 52.465 53.050 -0.038 0.000 0.827 83 N CB 3.835 42.302 38.487 -0.033 0.000 1.415 83 N HN -0.670 7.569 8.380 -0.041 0.115 0.546 84 L N -2.151 119.044 121.223 -0.046 0.000 2.283 84 L HA 0.623 5.035 4.340 -0.070 -0.113 0.259 84 L C 0.152 176.990 176.870 -0.053 0.000 1.027 84 L CA -1.243 53.563 54.840 -0.056 0.000 0.828 84 L CB 4.058 46.087 42.059 -0.050 0.000 1.380 84 L HN 0.262 8.469 8.230 -0.039 0.000 0.425 85 T N -3.120 111.397 114.554 -0.062 0.000 2.922 85 T HA 0.353 4.677 4.350 -0.044 0.000 0.281 85 T C -0.546 174.127 174.700 -0.045 0.000 1.005 85 T CA -2.005 60.063 62.100 -0.053 0.000 0.982 85 T CB 1.577 70.407 68.868 -0.064 0.000 1.158 85 T HN 0.164 8.360 8.240 -0.074 0.000 0.566 86 S N 0.207 115.886 115.700 -0.036 0.000 2.488 86 S HA 0.152 4.608 4.470 -0.025 0.000 0.278 86 S C -1.060 173.519 174.600 -0.035 0.000 1.259 86 S CA -1.628 56.556 58.200 -0.028 0.000 1.061 86 S CB -0.868 62.322 63.200 -0.017 0.000 0.910 86 S HN 0.130 8.420 8.310 -0.033 0.000 0.491 87 P HA 0.281 4.866 4.420 -0.047 -0.194 0.272 87 P C -1.280 176.012 177.300 -0.014 0.000 1.223 87 P CA -0.707 62.376 63.100 -0.030 0.000 0.784 87 P CB 0.742 32.431 31.700 -0.020 0.000 0.923 88 A N 2.745 125.559 122.820 -0.010 0.000 2.357 88 A HA 0.426 4.761 4.320 0.025 0.000 0.295 88 A C -1.864 175.750 177.584 0.051 0.000 1.121 88 A CA -0.875 51.176 52.037 0.022 0.000 0.742 88 A CB 2.322 21.339 19.000 0.028 0.000 1.181 88 A HN 0.764 8.791 8.150 -0.025 0.108 0.454 89 S N 4.140 119.874 115.700 0.056 0.000 2.578 89 S HA 1.098 5.853 4.470 0.093 -0.229 0.301 89 S C -0.477 174.178 174.600 0.092 0.000 1.091 89 S CA -1.451 56.794 58.200 0.075 0.000 1.032 89 S CB 1.858 65.088 63.200 0.050 0.000 1.064 89 S HN 0.275 8.613 8.310 0.045 0.000 0.508 90 I N 1.884 122.530 120.570 0.127 0.000 2.908 90 I HA 0.289 4.520 4.170 0.102 0.000 0.300 90 I C -2.765 173.451 176.117 0.164 0.000 1.385 90 I CA -0.338 61.049 61.300 0.145 0.000 1.004 90 I CB 3.185 41.292 38.000 0.178 0.000 1.309 90 I HN -0.203 8.091 8.210 0.141 0.000 0.449 91 T N 7.054 121.678 114.554 0.118 0.000 2.767 91 T HA 0.336 4.661 4.350 -0.043 0.000 0.284 91 T C -0.887 173.896 174.700 0.139 0.000 0.973 91 T CA -0.294 61.833 62.100 0.046 0.000 0.996 91 T CB 0.359 69.227 68.868 -0.000 0.000 0.927 91 T HN 0.123 8.425 8.240 0.104 0.000 0.456 92 F N 4.959 124.937 119.950 0.046 0.000 2.607 92 F HA 0.386 4.931 4.527 0.031 0.000 0.322 92 F C -1.782 174.055 175.800 0.062 0.000 1.176 92 F CA -1.226 56.801 58.000 0.044 0.000 0.977 92 F CB 1.772 40.796 39.000 0.041 0.000 1.242 92 F HN -0.136 7.912 8.300 -0.419 0.000 0.465 93 T N 4.999 119.641 114.554 0.147 0.000 2.918 93 T HA 0.047 4.396 4.350 -0.002 0.000 0.302 93 T C 0.692 175.532 174.700 0.233 0.000 1.045 93 T CA 0.183 62.340 62.100 0.096 0.000 1.114 93 T CB 0.724 69.625 68.868 0.055 0.000 0.965 93 T HN 0.243 8.583 8.240 0.166 0.000 0.540 94 T N -0.700 113.982 114.554 0.213 0.000 3.278 94 T HA 0.054 4.583 4.350 0.298 0.000 0.251 94 T C -0.383 174.434 174.700 0.195 0.000 1.039 94 T CA 0.390 62.641 62.100 0.253 0.000 0.935 94 T CB 0.217 69.251 68.868 0.277 0.000 1.034 94 T HN 0.087 8.423 8.240 0.160 0.000 0.575 95 G N 0.873 109.772 108.800 0.165 0.000 2.975 95 G HA2 0.108 4.158 3.960 0.150 0.000 0.299 95 G HA3 0.108 4.182 3.960 0.191 0.000 0.299 95 G C -1.401 173.567 174.900 0.112 0.000 1.587 95 G CA 0.098 45.290 45.100 0.154 0.000 1.052 95 G HN -0.308 7.967 8.290 0.151 0.106 0.545 96 L N 2.298 123.580 121.223 0.100 0.000 3.209 96 L HA 0.311 4.691 4.340 0.065 0.000 0.279 96 L C -1.444 175.464 176.870 0.064 0.000 1.301 96 L CA 0.618 55.502 54.840 0.074 0.000 1.004 96 L CB 0.426 42.526 42.059 0.069 0.000 1.402 96 L HN 0.078 8.372 8.230 0.106 0.000 0.577 97 E N -0.370 119.872 120.200 0.070 0.000 2.428 97 E HA 0.118 4.497 4.350 0.048 0.000 0.307 97 E C -2.070 174.566 176.600 0.059 0.000 0.902 97 E CA 0.050 56.484 56.400 0.057 0.000 0.799 97 E CB 1.917 31.650 29.700 0.054 0.000 1.351 97 E HN -0.273 8.076 8.360 0.085 0.061 0.392 98 A N 3.949 126.800 122.820 0.051 0.000 2.583 98 A HA 0.308 4.653 4.320 0.042 0.000 0.298 98 A C -2.966 174.641 177.584 0.038 0.000 1.055 98 A CA -0.709 51.357 52.037 0.049 0.000 0.714 98 A CB 1.231 20.272 19.000 0.069 0.000 1.277 98 A HN -0.028 8.149 8.150 0.044 0.000 0.406 99 P HA 0.077 4.510 4.420 0.022 0.000 0.271 99 P C -0.635 176.680 177.300 0.025 0.000 1.216 99 P CA -0.037 63.077 63.100 0.024 0.000 0.771 99 P CB 0.423 32.134 31.700 0.019 0.000 0.864 100 R N -0.058 120.455 120.500 0.021 0.000 3.118 100 R HA -0.295 4.056 4.340 0.018 0.000 0.238 100 R C -0.978 175.338 176.300 0.026 0.000 0.884 100 R CA 1.095 57.207 56.100 0.020 0.000 0.601 100 R CB -1.854 28.456 30.300 0.017 0.000 1.009 100 R HN 0.334 8.616 8.270 0.019 0.000 0.478 101 D N -2.939 117.480 120.400 0.032 0.000 2.602 101 D HA 0.110 4.775 4.640 0.042 0.000 0.284 101 D C 0.204 176.524 176.300 0.034 0.000 1.065 101 D CA 1.231 55.256 54.000 0.042 0.000 0.923 101 D CB 1.366 42.203 40.800 0.062 0.000 1.373 101 D HN -0.200 8.188 8.370 0.030 0.001 0.492 102 L N -0.321 120.920 121.223 0.029 0.000 2.262 102 L HA 0.027 4.377 4.340 0.017 0.000 0.197 102 L C 1.509 178.388 176.870 0.015 0.000 1.073 102 L CA 1.432 56.285 54.840 0.021 0.000 0.800 102 L CB 0.760 42.833 42.059 0.022 0.000 0.987 102 L HN -0.300 7.948 8.230 0.031 0.000 0.470 103 E N -0.895 119.315 120.200 0.016 0.000 2.028 103 E HA -0.237 4.119 4.350 0.011 0.000 0.191 103 E C -0.153 176.454 176.600 0.011 0.000 0.988 103 E CA 1.589 57.997 56.400 0.012 0.000 0.799 103 E CB 0.052 29.759 29.700 0.012 0.000 0.755 103 E HN 0.036 8.408 8.360 0.019 0.000 0.447 104 A N -1.233 121.595 122.820 0.013 0.000 2.346 104 A HA -0.072 4.254 4.320 0.010 0.000 0.252 104 A C -0.482 177.110 177.584 0.012 0.000 1.089 104 A CA -0.301 51.744 52.037 0.012 0.000 0.797 104 A CB 0.760 19.768 19.000 0.013 0.000 1.047 104 A HN -0.220 7.939 8.150 0.015 0.000 0.494 105 K N -1.147 119.259 120.400 0.010 0.000 2.242 105 K HA -0.072 4.254 4.320 0.009 0.000 0.200 105 K C 0.232 176.839 176.600 0.012 0.000 1.050 105 K CA 0.274 56.567 56.287 0.010 0.000 0.981 105 K CB 0.491 32.996 32.500 0.007 0.000 0.795 105 K HN -0.006 8.250 8.250 0.010 0.000 0.477 106 E N -0.423 119.784 120.200 0.013 0.000 2.389 106 E HA -0.202 4.156 4.350 0.013 0.000 0.243 106 E C -1.651 174.956 176.600 0.012 0.000 1.154 106 E CA 0.098 56.506 56.400 0.014 0.000 0.723 106 E CB -0.468 29.243 29.700 0.019 0.000 1.261 106 E HN -0.167 8.200 8.360 0.012 0.000 0.390 107 V N -4.492 115.428 119.914 0.010 0.000 2.417 107 V HA 0.344 4.470 4.120 0.009 0.000 0.291 107 V C -0.642 175.456 176.094 0.007 0.000 1.024 107 V CA -0.747 61.558 62.300 0.008 0.000 0.861 107 V CB 0.264 32.090 31.823 0.007 0.000 0.985 107 V HN -0.463 7.727 8.190 0.009 0.005 0.436 108 T N 8.586 123.144 114.554 0.007 0.000 3.155 108 T HA 0.336 4.690 4.350 0.005 0.000 0.384 108 T C -1.762 172.941 174.700 0.005 0.000 1.351 108 T CA -3.075 59.029 62.100 0.006 0.000 1.198 108 T CB 0.120 68.992 68.868 0.006 0.000 1.106 108 T HN 0.179 8.423 8.240 0.007 0.000 0.564 109 P HA 0.176 4.599 4.420 0.004 0.000 0.270 109 P C -0.677 176.625 177.300 0.003 0.000 1.242 109 P CA -0.480 62.622 63.100 0.004 0.000 0.768 109 P CB 0.579 32.281 31.700 0.003 0.000 0.820 110 S N 4.324 120.025 115.700 0.003 0.000 2.439 110 S HA 0.012 4.484 4.470 0.003 0.000 0.282 110 S C -0.045 174.556 174.600 0.002 0.000 1.170 110 S CA -0.081 58.120 58.200 0.003 0.000 1.054 110 S CB 0.083 63.285 63.200 0.003 0.000 0.956 110 S HN 0.165 8.477 8.310 0.003 0.000 0.490 111 G N 6.190 114.991 108.800 0.002 0.000 4.566 111 G HA2 0.156 4.117 3.960 0.002 0.000 0.307 111 G HA3 0.156 4.117 3.960 0.002 0.000 0.307 111 G C -1.808 173.093 174.900 0.002 0.000 1.383 111 G CA -0.492 44.609 45.100 0.002 0.000 0.910 111 G HN 0.195 8.486 8.290 0.002 0.000 0.538 112 P HA 0.573 4.994 4.420 0.002 0.000 0.282 112 P C -1.251 176.050 177.300 0.001 0.000 1.286 112 P CA -0.397 62.704 63.100 0.002 0.000 0.777 112 P CB 1.791 33.492 31.700 0.002 0.000 1.184 113 S N -2.188 113.513 115.700 0.001 0.000 2.570 113 S HA 0.634 5.105 4.470 0.001 0.000 0.270 113 S C -1.760 172.841 174.600 0.001 0.000 1.149 113 S CA -0.467 57.734 58.200 0.001 0.000 0.837 113 S CB 1.233 64.433 63.200 0.001 0.000 1.124 113 S HN 0.478 8.789 8.310 0.001 0.000 0.465 114 S N 1.687 117.388 115.700 0.001 0.000 2.611 114 S HA 0.757 5.228 4.470 0.001 0.000 0.268 114 S C -1.470 173.131 174.600 0.001 0.000 1.156 114 S CA -0.514 57.686 58.200 0.001 0.000 0.817 114 S CB 0.634 63.834 63.200 0.001 0.000 1.122 114 S HN 0.628 8.938 8.310 0.001 0.000 0.466 115 G N 0.000 108.800 108.800 0.001 0.000 5.446 115 G HA2 0.000 nan 3.960 nan 0.000 0.244 115 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 115 G CA 0.000 45.100 45.100 0.001 0.000 0.502 115 G HN 0.000 8.290 8.290 0.001 0.000 0.925