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 1g8z_1_G DATA FIRST_RESID 1 DATA SEQUENCE TPQNITDLcA EYHNTQIHTL NDKIFSYTES LAGKREMAII TFKNGATFQV DATA SEQUENCE EVPGSQAIDS QKKAIERMKD TLRIAYLTEA KVEKLcVWNN KTPHAIAAIS DATA SEQUENCE MAN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.698 174.700 -0.003 0.000 1.109 1 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 1 T CB 0.000 68.870 68.868 0.004 0.000 0.612 2 P HA 0.339 nan 4.420 nan 0.000 0.271 2 P C 0.041 177.341 177.300 -0.000 0.000 1.218 2 P CA -0.253 62.846 63.100 -0.002 0.000 0.780 2 P CB 0.859 32.562 31.700 0.006 0.000 0.901 3 Q N 0.766 120.564 119.800 -0.004 0.000 2.247 3 Q HA 0.102 4.441 4.340 -0.002 0.000 0.211 3 Q C -0.131 175.866 176.000 -0.006 0.000 0.861 3 Q CA 0.023 55.823 55.803 -0.004 0.000 0.949 3 Q CB 0.137 28.871 28.738 -0.006 0.000 1.115 3 Q HN 0.657 nan 8.270 nan 0.000 0.507 4 N N -1.739 116.957 118.700 -0.008 0.000 2.927 4 N HA 0.140 4.879 4.740 -0.002 0.000 0.248 4 N C -0.127 175.374 175.510 -0.015 0.000 1.443 4 N CA -0.699 52.344 53.050 -0.012 0.000 0.870 4 N CB 0.295 38.774 38.487 -0.014 0.000 1.444 4 N HN -0.077 nan 8.380 nan 0.000 0.519 5 I N -0.340 120.217 120.570 -0.023 0.000 2.361 5 I HA -0.215 3.954 4.170 -0.002 0.000 0.251 5 I C 1.032 177.128 176.117 -0.034 0.000 1.133 5 I CA 1.552 62.832 61.300 -0.033 0.000 1.413 5 I CB -0.102 37.870 38.000 -0.047 0.000 1.073 5 I HN 0.725 nan 8.210 nan 0.000 0.424 6 T N 0.739 115.274 114.554 -0.032 0.000 2.708 6 T HA -0.180 4.169 4.350 -0.002 0.000 0.266 6 T C 1.433 176.118 174.700 -0.025 0.000 1.037 6 T CA 1.828 63.908 62.100 -0.033 0.000 1.146 6 T CB -0.313 68.536 68.868 -0.031 0.000 0.865 6 T HN 0.405 nan 8.240 nan 0.000 0.435 7 D N 0.867 121.255 120.400 -0.020 0.000 2.144 7 D HA -0.000 4.638 4.640 -0.002 0.000 0.200 7 D C 2.055 178.349 176.300 -0.009 0.000 0.978 7 D CA 0.432 54.421 54.000 -0.019 0.000 0.833 7 D CB -0.489 40.300 40.800 -0.019 0.000 0.961 7 D HN 0.258 nan 8.370 nan 0.000 0.470 8 L N 0.085 121.313 121.223 0.009 0.000 2.017 8 L HA -0.177 4.162 4.340 -0.002 0.000 0.208 8 L C 2.443 179.388 176.870 0.125 0.000 1.073 8 L CA 1.342 56.216 54.840 0.057 0.000 0.745 8 L CB -0.250 41.839 42.059 0.050 0.000 0.894 8 L HN 0.095 nan 8.230 nan 0.000 0.432 9 c N 0.003 118.637 118.600 0.057 0.000 2.425 9 c HA -0.103 4.466 4.570 -0.002 0.000 0.277 9 c C 2.993 177.133 174.090 0.084 0.000 1.280 9 c CA 0.812 57.171 56.329 0.050 0.000 1.744 9 c CB -1.100 41.380 42.510 -0.050 0.000 1.989 9 c HN 0.690 nan 8.230 nan 0.000 0.491 10 A N -0.249 122.579 122.820 0.014 0.000 2.172 10 A HA -0.110 4.209 4.320 -0.002 0.000 0.216 10 A C 1.916 179.449 177.584 -0.085 0.000 1.154 10 A CA 1.246 53.265 52.037 -0.029 0.000 0.701 10 A CB -0.569 18.404 19.000 -0.044 0.000 0.789 10 A HN 0.803 nan 8.150 nan 0.000 0.465 11 E N -1.543 118.580 120.200 -0.128 0.000 2.418 11 E HA -0.045 4.304 4.350 -0.002 0.000 0.197 11 E C -0.747 175.501 176.600 -0.587 0.000 1.026 11 E CA 0.318 56.498 56.400 -0.366 0.000 0.862 11 E CB -0.028 29.374 29.700 -0.496 0.000 0.799 11 E HN 0.793 nan 8.360 nan 0.000 0.518 12 Y N -0.193 120.079 120.300 -0.046 0.000 2.429 12 Y HA 0.258 4.807 4.550 -0.002 0.000 0.342 12 Y C 0.723 176.606 175.900 -0.029 0.000 1.004 12 Y CA -1.056 57.062 58.100 0.030 0.000 1.075 12 Y CB 0.945 39.519 38.460 0.190 0.000 1.214 12 Y HN -0.066 nan 8.280 nan 0.000 0.455 13 H N 1.037 120.258 119.070 0.251 0.000 2.603 13 H HA 0.122 4.677 4.556 -0.002 0.000 0.370 13 H C -0.095 175.380 175.328 0.245 0.000 1.225 13 H CA -0.034 56.121 56.048 0.179 0.000 1.410 13 H CB 0.505 30.343 29.762 0.128 0.000 1.495 13 H HN 0.760 nan 8.280 nan 0.000 0.602 14 N N 0.025 118.911 118.700 0.310 0.000 2.714 14 N HA -0.177 4.561 4.740 -0.002 0.000 0.253 14 N C -0.835 174.819 175.510 0.238 0.000 1.024 14 N CA 0.830 54.023 53.050 0.240 0.000 0.726 14 N CB -0.826 37.803 38.487 0.237 0.000 0.908 14 N HN 0.708 nan 8.380 nan 0.000 0.542 15 T N -2.518 112.107 114.554 0.118 0.000 2.896 15 T HA 0.685 5.034 4.350 -0.002 0.000 0.297 15 T C -0.841 173.836 174.700 -0.039 0.000 1.108 15 T CA -0.998 61.087 62.100 -0.025 0.000 1.004 15 T CB 2.911 71.714 68.868 -0.108 0.000 1.159 15 T HN 0.318 nan 8.240 nan 0.000 0.499 16 Q N 0.906 120.662 119.800 -0.072 0.000 2.472 16 Q HA 0.554 4.893 4.340 -0.002 0.000 0.281 16 Q C -1.781 174.183 176.000 -0.059 0.000 0.997 16 Q CA -1.218 54.547 55.803 -0.063 0.000 0.828 16 Q CB 1.656 30.353 28.738 -0.069 0.000 1.443 16 Q HN 0.578 nan 8.270 nan 0.000 0.390 17 I N 2.592 123.109 120.570 -0.087 0.000 2.331 17 I HA 0.302 4.471 4.170 -0.002 0.000 0.292 17 I C -0.595 175.444 176.117 -0.129 0.000 0.998 17 I CA -0.413 60.843 61.300 -0.074 0.000 1.267 17 I CB 0.681 38.637 38.000 -0.073 0.000 1.386 17 I HN 0.678 nan 8.210 nan 0.000 0.476 18 H N 3.450 122.467 119.070 -0.088 0.000 2.488 18 H HA 0.345 4.899 4.556 -0.002 0.000 0.322 18 H C -0.178 175.081 175.328 -0.114 0.000 1.078 18 H CA -0.169 55.837 56.048 -0.069 0.000 1.260 18 H CB 1.093 30.822 29.762 -0.056 0.000 1.425 18 H HN 0.380 nan 8.280 nan 0.000 0.471 19 T N 5.899 120.451 114.554 -0.004 0.000 2.832 19 T HA 0.110 4.458 4.350 -0.002 0.000 0.313 19 T C 0.814 175.484 174.700 -0.049 0.000 1.035 19 T CA -0.520 61.558 62.100 -0.036 0.000 0.950 19 T CB 0.413 69.260 68.868 -0.035 0.000 0.984 19 T HN 0.301 nan 8.240 nan 0.000 0.486 20 L N 2.130 123.292 121.223 -0.103 0.000 2.286 20 L HA 0.271 4.609 4.340 -0.002 0.000 0.203 20 L C 1.097 177.925 176.870 -0.069 0.000 1.068 20 L CA 0.684 55.426 54.840 -0.162 0.000 0.811 20 L CB -0.988 40.805 42.059 -0.443 0.000 0.989 20 L HN 0.648 nan 8.230 nan 0.000 0.467 21 N N 2.208 120.887 118.700 -0.036 0.000 2.686 21 N HA -0.224 4.515 4.740 -0.002 0.000 0.261 21 N C -0.362 175.178 175.510 0.050 0.000 1.001 21 N CA 1.060 54.117 53.050 0.011 0.000 0.764 21 N CB -0.844 37.648 38.487 0.008 0.000 0.898 21 N HN 0.469 nan 8.380 nan 0.000 0.544 22 D N -0.514 119.947 120.400 0.101 0.000 2.648 22 D HA 0.230 4.869 4.640 -0.002 0.000 0.244 22 D C -0.759 175.729 176.300 0.312 0.000 1.244 22 D CA -0.714 53.400 54.000 0.190 0.000 0.772 22 D CB 1.081 42.011 40.800 0.216 0.000 1.379 22 D HN 0.215 nan 8.370 nan 0.000 0.428 23 K N 1.326 121.880 120.400 0.257 0.000 2.180 23 K HA 0.448 4.767 4.320 -0.002 0.000 0.251 23 K C 0.131 176.878 176.600 0.245 0.000 1.014 23 K CA -0.559 55.858 56.287 0.218 0.000 0.913 23 K CB 0.751 33.311 32.500 0.100 0.000 1.008 23 K HN 0.377 nan 8.250 nan 0.000 0.490 24 I N 2.556 123.175 120.570 0.081 0.000 2.556 24 I HA -0.054 4.115 4.170 -0.002 0.000 0.284 24 I C 0.901 177.052 176.117 0.057 0.000 1.114 24 I CA -0.182 61.008 61.300 -0.182 0.000 1.418 24 I CB 0.276 38.256 38.000 -0.033 0.000 1.394 24 I HN 0.691 nan 8.210 nan 0.000 0.552 25 F N 5.487 125.346 119.950 -0.151 0.000 2.187 25 F HA -0.045 4.481 4.527 -0.002 0.000 0.295 25 F C 1.284 177.134 175.800 0.083 0.000 1.091 25 F CA 0.760 58.769 58.000 0.015 0.000 1.308 25 F CB 0.286 39.281 39.000 -0.007 0.000 1.030 25 F HN 0.534 nan 8.300 nan 0.000 0.487 26 S N -1.607 114.047 115.700 -0.077 0.000 2.556 26 S HA 0.429 4.897 4.470 -0.002 0.000 0.271 26 S C -1.627 172.770 174.600 -0.338 0.000 1.135 26 S CA -0.612 57.422 58.200 -0.277 0.000 0.858 26 S CB 1.675 64.795 63.200 -0.133 0.000 1.114 26 S HN 0.233 nan 8.310 nan 0.000 0.468 27 Y N 1.054 120.935 120.300 -0.698 0.000 2.346 27 Y HA 0.628 5.177 4.550 -0.001 0.000 0.332 27 Y C -1.064 174.625 175.900 -0.351 0.000 0.985 27 Y CA -0.144 57.621 58.100 -0.559 0.000 1.112 27 Y CB 2.113 40.096 38.460 -0.794 0.000 1.170 27 Y HN 0.877 nan 8.280 nan 0.000 0.447 28 T N 6.352 120.441 114.554 -0.774 0.000 2.824 28 T HA 0.349 4.698 4.350 -0.002 0.000 0.282 28 T C -1.409 172.870 174.700 -0.702 0.000 0.993 28 T CA -0.761 61.005 62.100 -0.556 0.000 0.967 28 T CB 1.455 70.142 68.868 -0.301 0.000 0.960 28 T HN 0.695 nan 8.240 nan 0.000 0.441 29 E N 1.675 121.620 120.200 -0.426 0.000 2.293 29 E HA 0.602 4.951 4.350 -0.002 0.000 0.270 29 E C -1.399 175.133 176.600 -0.114 0.000 0.879 29 E CA -0.640 55.607 56.400 -0.256 0.000 0.756 29 E CB 1.698 31.338 29.700 -0.099 0.000 1.208 29 E HN 0.528 nan 8.360 nan 0.000 0.428 30 S N 3.347 119.000 115.700 -0.079 0.000 2.538 30 S HA 0.360 4.829 4.470 -0.002 0.000 0.288 30 S C -0.119 174.467 174.600 -0.023 0.000 1.108 30 S CA -0.725 57.447 58.200 -0.047 0.000 0.971 30 S CB 0.959 64.129 63.200 -0.050 0.000 1.041 30 S HN 0.540 nan 8.310 nan 0.000 0.483 31 L N 2.851 124.066 121.223 -0.013 0.000 2.693 31 L HA 0.718 5.057 4.340 -0.002 0.000 0.235 31 L C 0.805 177.671 176.870 -0.007 0.000 1.127 31 L CA -0.184 54.653 54.840 -0.005 0.000 0.914 31 L CB -0.702 41.358 42.059 0.001 0.000 1.193 31 L HN 0.574 nan 8.230 nan 0.000 0.502 32 A N 0.855 123.668 122.820 -0.011 0.000 2.445 32 A HA 0.551 4.870 4.320 -0.002 0.000 0.242 32 A C 0.990 178.569 177.584 -0.008 0.000 1.075 32 A CA 0.192 52.223 52.037 -0.010 0.000 0.777 32 A CB -0.389 18.603 19.000 -0.014 0.000 1.013 32 A HN 0.442 nan 8.150 nan 0.000 0.493 33 G N 0.266 109.062 108.800 -0.007 0.000 2.272 33 G HA2 0.370 4.329 3.960 -0.002 0.000 0.247 33 G HA3 0.370 4.329 3.960 -0.002 0.000 0.247 33 G C 0.501 175.397 174.900 -0.006 0.000 1.272 33 G CA 0.401 45.498 45.100 -0.005 0.000 0.921 33 G HN 1.005 nan 8.290 nan 0.000 0.495 34 K N 0.341 120.737 120.400 -0.006 0.000 3.553 34 K HA -0.148 4.171 4.320 -0.002 0.000 0.303 34 K C 0.764 177.360 176.600 -0.007 0.000 1.327 34 K CA 1.128 57.411 56.287 -0.006 0.000 0.983 34 K CB -0.599 31.897 32.500 -0.006 0.000 1.275 34 K HN 0.452 nan 8.250 nan 0.000 0.453 35 R N 0.917 121.412 120.500 -0.008 0.000 2.661 35 R HA 0.106 4.445 4.340 -0.002 0.000 0.429 35 R C -1.032 175.260 176.300 -0.013 0.000 1.044 35 R CA -0.175 55.918 56.100 -0.012 0.000 1.065 35 R CB 0.512 30.802 30.300 -0.017 0.000 1.377 35 R HN 0.183 nan 8.270 nan 0.000 0.600 36 E N 2.487 122.683 120.200 -0.007 0.000 1.791 36 E HA 0.135 4.484 4.350 -0.002 0.000 0.263 36 E C 0.623 177.222 176.600 -0.002 0.000 1.213 36 E CA 0.252 56.650 56.400 -0.004 0.000 0.991 36 E CB 0.175 29.877 29.700 0.003 0.000 1.068 36 E HN 0.279 nan 8.360 nan 0.000 0.417 37 M N -0.588 119.003 119.600 -0.015 0.000 2.813 37 M HA 0.847 5.326 4.480 -0.002 0.000 0.270 37 M C -1.618 174.649 176.300 -0.056 0.000 1.267 37 M CA -1.230 54.060 55.300 -0.017 0.000 0.822 37 M CB 1.823 34.414 32.600 -0.015 0.000 1.671 37 M HN 0.143 nan 8.290 nan 0.000 0.468 38 A N 1.325 124.108 122.820 -0.062 0.000 2.435 38 A HA 0.923 5.242 4.320 -0.002 0.000 0.304 38 A C -1.473 176.033 177.584 -0.129 0.000 1.064 38 A CA -0.744 51.195 52.037 -0.165 0.000 0.727 38 A CB 1.562 20.489 19.000 -0.120 0.000 1.284 38 A HN 0.811 nan 8.150 nan 0.000 0.415 39 I N 2.365 122.800 120.570 -0.225 0.000 2.499 39 I HA 0.458 4.627 4.170 -0.002 0.000 0.288 39 I C -0.488 175.535 176.117 -0.157 0.000 1.048 39 I CA -0.383 60.838 61.300 -0.131 0.000 1.062 39 I CB 1.858 39.785 38.000 -0.123 0.000 1.238 39 I HN 0.704 nan 8.210 nan 0.000 0.426 40 I N 2.566 123.124 120.570 -0.020 0.000 2.693 40 I HA 0.877 5.046 4.170 -0.002 0.000 0.303 40 I C -0.228 175.877 176.117 -0.020 0.000 1.025 40 I CA -0.341 60.944 61.300 -0.025 0.000 1.086 40 I CB 2.295 40.321 38.000 0.044 0.000 1.268 40 I HN 0.580 nan 8.210 nan 0.000 0.440 41 T N 0.485 114.974 114.554 -0.108 0.000 2.896 41 T HA 0.715 5.064 4.350 -0.002 0.000 0.297 41 T C -0.963 173.630 174.700 -0.178 0.000 1.108 41 T CA -0.544 61.529 62.100 -0.046 0.000 1.004 41 T CB 1.702 70.589 68.868 0.030 0.000 1.159 41 T HN 0.474 nan 8.240 nan 0.000 0.499 42 F N 0.546 120.570 119.950 0.123 0.000 2.598 42 F HA 0.532 5.058 4.527 -0.002 0.000 0.327 42 F C 1.652 177.452 175.800 -0.001 0.000 1.057 42 F CA -1.402 56.686 58.000 0.147 0.000 0.957 42 F CB 2.133 41.221 39.000 0.147 0.000 1.278 42 F HN 0.808 nan 8.300 nan 0.000 0.484 43 K N -0.378 120.115 120.400 0.154 0.000 2.504 43 K HA -0.099 4.220 4.320 -0.002 0.000 0.195 43 K C 0.496 177.060 176.600 -0.060 0.000 1.036 43 K CA 1.354 57.564 56.287 -0.128 0.000 0.984 43 K CB -0.395 32.062 32.500 -0.071 0.000 0.788 43 K HN 0.598 nan 8.250 nan 0.000 0.488 44 N N 0.576 119.306 118.700 0.049 0.000 2.383 44 N HA 0.044 4.782 4.740 -0.002 0.000 0.192 44 N C 1.006 176.513 175.510 -0.006 0.000 1.141 44 N CA 0.649 53.712 53.050 0.020 0.000 0.851 44 N CB 0.469 38.984 38.487 0.048 0.000 0.976 44 N HN 0.429 nan 8.380 nan 0.000 0.465 45 G N -1.210 107.574 108.800 -0.027 0.000 2.176 45 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.253 45 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.253 45 G C 0.248 175.099 174.900 -0.081 0.000 0.979 45 G CA 0.123 45.186 45.100 -0.061 0.000 0.641 45 G HN 0.817 nan 8.290 nan 0.000 0.530 46 A N 0.096 122.885 122.820 -0.052 0.000 2.477 46 A HA 0.651 4.970 4.320 -0.002 0.000 0.246 46 A C 0.535 177.901 177.584 -0.363 0.000 1.078 46 A CA 1.389 53.279 52.037 -0.246 0.000 0.770 46 A CB 0.443 19.363 19.000 -0.134 0.000 1.011 46 A HN 0.849 nan 8.150 nan 0.000 0.494 47 T N 2.361 116.481 114.554 -0.724 0.000 2.881 47 T HA 0.644 4.993 4.350 -0.002 0.000 0.290 47 T C -1.126 173.087 174.700 -0.813 0.000 1.000 47 T CA 0.032 61.807 62.100 -0.541 0.000 0.978 47 T CB 0.458 69.150 68.868 -0.292 0.000 0.997 47 T HN 0.391 nan 8.240 nan 0.000 0.443 48 F N 1.664 121.636 119.950 0.037 0.000 2.599 48 F HA 0.592 5.117 4.527 -0.002 0.000 0.311 48 F C 0.128 175.948 175.800 0.034 0.000 1.076 48 F CA -1.127 56.901 58.000 0.047 0.000 0.937 48 F CB 1.994 41.037 39.000 0.073 0.000 1.282 48 F HN 0.491 nan 8.300 nan 0.000 0.460 49 Q N 0.009 119.960 119.800 0.251 0.000 2.416 49 Q HA 0.857 5.196 4.340 -0.002 0.000 0.279 49 Q C -1.910 174.182 176.000 0.153 0.000 1.101 49 Q CA -1.158 54.732 55.803 0.144 0.000 0.830 49 Q CB 2.553 31.351 28.738 0.099 0.000 1.402 49 Q HN 0.429 nan 8.270 nan 0.000 0.445 50 V N 2.004 121.980 119.914 0.103 0.000 2.313 50 V HA 0.188 4.307 4.120 -0.002 0.000 0.278 50 V C -0.173 175.969 176.094 0.080 0.000 1.017 50 V CA -0.583 61.778 62.300 0.100 0.000 0.823 50 V CB 0.847 32.720 31.823 0.084 0.000 1.010 50 V HN 0.752 nan 8.190 nan 0.000 0.443 51 E N 2.525 122.783 120.200 0.097 0.000 2.467 51 E HA 0.087 4.436 4.350 -0.002 0.000 0.264 51 E C -0.252 176.371 176.600 0.039 0.000 1.020 51 E CA -0.214 56.225 56.400 0.065 0.000 0.945 51 E CB 0.999 30.736 29.700 0.060 0.000 0.942 51 E HN 0.451 nan 8.360 nan 0.000 0.449 52 V N 4.938 124.865 119.914 0.021 0.000 2.599 52 V HA 0.011 4.130 4.120 -0.002 0.000 0.300 52 V C -1.766 174.333 176.094 0.008 0.000 1.034 52 V CA -1.126 61.181 62.300 0.011 0.000 1.115 52 V CB -0.025 31.800 31.823 0.003 0.000 0.934 52 V HN 0.633 nan 8.190 nan 0.000 0.485 53 P HA 0.151 nan 4.420 nan 0.000 0.266 53 P C 0.264 177.562 177.300 -0.004 0.000 1.195 53 P CA 0.145 63.249 63.100 0.006 0.000 0.768 53 P CB 0.414 32.120 31.700 0.011 0.000 0.838 54 G N 0.973 109.766 108.800 -0.011 0.000 2.527 54 G HA2 0.229 4.187 3.960 -0.002 0.000 0.248 54 G HA3 0.229 4.187 3.960 -0.002 0.000 0.248 54 G C 1.168 176.062 174.900 -0.010 0.000 1.231 54 G CA -0.071 45.019 45.100 -0.017 0.000 0.838 54 G HN 0.510 nan 8.290 nan 0.000 0.570 55 S N 0.316 116.010 115.700 -0.010 0.000 2.423 55 S HA -0.130 4.339 4.470 -0.002 0.000 0.231 55 S C 1.635 176.232 174.600 -0.005 0.000 1.014 55 S CA 1.196 59.392 58.200 -0.007 0.000 0.965 55 S CB -0.034 63.161 63.200 -0.007 0.000 0.785 55 S HN 0.623 nan 8.310 nan 0.000 0.495 56 Q N 0.766 120.561 119.800 -0.008 0.000 2.198 56 Q HA 0.520 4.859 4.340 -0.002 0.000 0.209 56 Q C 0.212 176.210 176.000 -0.004 0.000 0.848 56 Q CA -0.177 55.623 55.803 -0.005 0.000 0.974 56 Q CB 0.649 29.383 28.738 -0.007 0.000 1.115 56 Q HN 0.670 nan 8.270 nan 0.000 0.494 57 A N 1.508 124.325 122.820 -0.004 0.000 2.567 57 A HA 0.118 4.437 4.320 -0.002 0.000 0.240 57 A C 0.512 178.100 177.584 0.006 0.000 1.053 57 A CA -0.183 51.853 52.037 -0.001 0.000 0.755 57 A CB -0.377 18.623 19.000 0.001 0.000 0.978 57 A HN 0.569 nan 8.150 nan 0.000 0.507 58 I N -0.076 120.499 120.570 0.009 0.000 3.060 58 I HA 0.164 4.333 4.170 -0.002 0.000 0.285 58 I C 1.048 177.175 176.117 0.016 0.000 1.190 58 I CA 0.127 61.435 61.300 0.013 0.000 1.363 58 I CB 0.400 38.410 38.000 0.016 0.000 1.396 58 I HN 0.756 nan 8.210 nan 0.000 0.607 59 D N 1.984 122.393 120.400 0.016 0.000 2.092 59 D HA -0.250 4.389 4.640 -0.002 0.000 0.193 59 D C 2.121 178.434 176.300 0.021 0.000 0.994 59 D CA 2.542 56.552 54.000 0.017 0.000 0.828 59 D CB -0.070 40.740 40.800 0.015 0.000 0.963 59 D HN 0.803 nan 8.370 nan 0.000 0.450 60 S N -0.726 114.989 115.700 0.024 0.000 2.370 60 S HA -0.226 4.243 4.470 -0.002 0.000 0.226 60 S C 1.997 176.617 174.600 0.034 0.000 1.033 60 S CA 0.978 59.195 58.200 0.029 0.000 1.011 60 S CB -0.535 62.684 63.200 0.032 0.000 0.852 60 S HN 0.258 nan 8.310 nan 0.000 0.457 61 Q N 1.447 121.268 119.800 0.035 0.000 2.079 61 Q HA 0.023 4.362 4.340 -0.002 0.000 0.200 61 Q C 2.278 178.299 176.000 0.036 0.000 0.974 61 Q CA 1.383 57.210 55.803 0.040 0.000 0.840 61 Q CB -0.364 28.393 28.738 0.033 0.000 0.898 61 Q HN 0.684 nan 8.270 nan 0.000 0.430 62 K N 0.776 121.193 120.400 0.027 0.000 2.026 62 K HA -0.135 4.184 4.320 -0.002 0.000 0.208 62 K C 2.161 178.778 176.600 0.029 0.000 1.048 62 K CA 1.202 57.504 56.287 0.026 0.000 0.929 62 K CB -0.036 32.475 32.500 0.019 0.000 0.713 62 K HN 0.078 nan 8.250 nan 0.000 0.439 63 K N 0.394 120.810 120.400 0.027 0.000 2.097 63 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 63 K C 2.149 178.768 176.600 0.032 0.000 1.049 63 K CA 1.234 57.538 56.287 0.027 0.000 0.933 63 K CB -0.104 32.411 32.500 0.024 0.000 0.717 63 K HN 0.134 nan 8.250 nan 0.000 0.442 64 A N 1.148 123.990 122.820 0.036 0.000 1.969 64 A HA -0.105 4.214 4.320 -0.002 0.000 0.218 64 A C 2.073 179.684 177.584 0.045 0.000 1.169 64 A CA 1.111 53.171 52.037 0.040 0.000 0.635 64 A CB -0.481 18.546 19.000 0.045 0.000 0.810 64 A HN 0.159 nan 8.150 nan 0.000 0.445 65 I N -0.265 120.334 120.570 0.049 0.000 2.226 65 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 65 I C 2.408 178.555 176.117 0.051 0.000 1.100 65 I CA 1.226 62.559 61.300 0.055 0.000 1.374 65 I CB -0.240 37.791 38.000 0.052 0.000 1.057 65 I HN 0.245 nan 8.210 nan 0.000 0.413 66 E N 0.503 120.728 120.200 0.042 0.000 2.072 66 E HA -0.233 4.116 4.350 -0.002 0.000 0.191 66 E C 2.168 178.793 176.600 0.042 0.000 0.985 66 E CA 0.979 57.404 56.400 0.041 0.000 0.801 66 E CB -0.417 29.303 29.700 0.033 0.000 0.750 66 E HN 0.430 nan 8.360 nan 0.000 0.452 67 R N 0.229 120.751 120.500 0.037 0.000 2.081 67 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 67 R C 2.333 178.657 176.300 0.039 0.000 1.131 67 R CA 1.724 57.844 56.100 0.033 0.000 0.960 67 R CB -0.211 30.105 30.300 0.027 0.000 0.856 67 R HN 0.064 nan 8.270 nan 0.000 0.436 68 M N 1.278 120.904 119.600 0.045 0.000 2.080 68 M HA -0.150 4.329 4.480 -0.002 0.000 0.260 68 M C 1.695 178.039 176.300 0.073 0.000 1.068 68 M CA 1.866 57.197 55.300 0.051 0.000 1.109 68 M CB -0.068 32.564 32.600 0.052 0.000 1.342 68 M HN 0.033 nan 8.290 nan 0.000 0.405 69 K N -0.185 120.266 120.400 0.084 0.000 2.063 69 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 69 K C 1.627 178.290 176.600 0.105 0.000 1.048 69 K CA 1.576 57.937 56.287 0.123 0.000 0.928 69 K CB -0.417 32.153 32.500 0.117 0.000 0.713 69 K HN 0.399 nan 8.250 nan 0.000 0.442 70 D N 0.142 120.579 120.400 0.061 0.000 2.123 70 D HA -0.126 4.513 4.640 -0.002 0.000 0.196 70 D C 1.883 178.191 176.300 0.013 0.000 0.992 70 D CA 1.361 55.378 54.000 0.029 0.000 0.833 70 D CB -0.489 40.324 40.800 0.021 0.000 0.954 70 D HN 0.137 nan 8.370 nan 0.000 0.455 71 T N 1.322 115.893 114.554 0.028 0.000 2.708 71 T HA -0.074 4.275 4.350 -0.002 0.000 0.266 71 T C 2.211 176.930 174.700 0.032 0.000 1.037 71 T CA 0.582 62.696 62.100 0.024 0.000 1.146 71 T CB -0.299 68.587 68.868 0.030 0.000 0.865 71 T HN 0.126 nan 8.240 nan 0.000 0.435 72 L N 0.488 121.752 121.223 0.068 0.000 2.046 72 L HA -0.103 4.236 4.340 -0.002 0.000 0.208 72 L C 2.871 179.745 176.870 0.008 0.000 1.077 72 L CA 1.455 56.360 54.840 0.108 0.000 0.747 72 L CB -0.560 41.626 42.059 0.211 0.000 0.896 72 L HN 0.199 nan 8.230 nan 0.000 0.432 73 R N 0.388 120.796 120.500 -0.153 0.000 2.073 73 R HA -0.205 4.134 4.340 -0.002 0.000 0.234 73 R C 2.311 178.486 176.300 -0.207 0.000 1.134 73 R CA 1.674 57.474 56.100 -0.499 0.000 0.952 73 R CB -0.248 29.767 30.300 -0.475 0.000 0.850 73 R HN 0.176 nan 8.270 nan 0.000 0.433 74 I N 0.999 121.505 120.570 -0.107 0.000 2.394 74 I HA -0.096 4.073 4.170 -0.002 0.000 0.251 74 I C 2.045 178.132 176.117 -0.051 0.000 1.136 74 I CA 1.362 62.620 61.300 -0.070 0.000 1.425 74 I CB -0.286 37.687 38.000 -0.046 0.000 1.079 74 I HN 0.294 nan 8.210 nan 0.000 0.425 75 A N -0.420 122.390 122.820 -0.017 0.000 1.902 75 A HA -0.283 4.036 4.320 -0.002 0.000 0.217 75 A C 2.377 179.954 177.584 -0.011 0.000 1.181 75 A CA 1.934 53.974 52.037 0.005 0.000 0.623 75 A CB -1.280 17.751 19.000 0.052 0.000 0.818 75 A HN 0.599 nan 8.150 nan 0.000 0.443 76 Y N 0.587 120.828 120.300 -0.098 0.000 2.114 76 Y HA -0.154 4.395 4.550 -0.001 0.000 0.284 76 Y C 1.898 177.731 175.900 -0.113 0.000 1.143 76 Y CA 1.969 60.003 58.100 -0.110 0.000 1.135 76 Y CB -0.418 37.955 38.460 -0.145 0.000 0.980 76 Y HN 0.188 nan 8.280 nan 0.000 0.499 77 L N -0.137 120.914 121.223 -0.287 0.000 2.191 77 L HA -0.158 4.181 4.340 -0.002 0.000 0.212 77 L C 2.178 178.881 176.870 -0.278 0.000 1.103 77 L CA 1.811 56.450 54.840 -0.334 0.000 0.769 77 L CB -0.801 41.177 42.059 -0.134 0.000 0.908 77 L HN 0.441 nan 8.230 nan 0.000 0.438 78 T N -4.737 109.700 114.554 -0.194 0.000 3.086 78 T HA 0.097 4.446 4.350 -0.002 0.000 0.250 78 T C 0.618 175.241 174.700 -0.129 0.000 1.074 78 T CA -0.252 61.768 62.100 -0.134 0.000 0.988 78 T CB 0.025 68.844 68.868 -0.080 0.000 0.988 78 T HN 0.360 nan 8.240 nan 0.000 0.530 79 E N 0.284 120.377 120.200 -0.178 0.000 2.637 79 E HA -0.171 4.178 4.350 -0.002 0.000 0.265 79 E C 0.200 176.775 176.600 -0.042 0.000 1.073 79 E CA 0.146 56.473 56.400 -0.121 0.000 0.778 79 E CB -2.056 27.580 29.700 -0.107 0.000 1.362 79 E HN 0.842 nan 8.360 nan 0.000 0.413 80 A N 1.403 124.207 122.820 -0.026 0.000 2.450 80 A HA 0.222 4.541 4.320 -0.002 0.000 0.255 80 A C 0.421 178.036 177.584 0.051 0.000 1.096 80 A CA 0.069 52.111 52.037 0.009 0.000 0.778 80 A CB 0.462 19.468 19.000 0.010 0.000 1.031 80 A HN 0.210 nan 8.150 nan 0.000 0.494 81 K N 2.361 122.794 120.400 0.054 0.000 2.412 81 K HA 0.305 4.624 4.320 -0.002 0.000 0.284 81 K C -0.675 175.979 176.600 0.090 0.000 1.046 81 K CA -0.104 56.233 56.287 0.083 0.000 0.999 81 K CB 0.292 32.825 32.500 0.056 0.000 0.941 81 K HN 0.457 nan 8.250 nan 0.000 0.474 82 V N 4.985 124.986 119.914 0.144 0.000 2.432 82 V HA 0.008 4.126 4.120 -0.002 0.000 0.271 82 V C 1.306 177.428 176.094 0.047 0.000 1.046 82 V CA -0.040 62.333 62.300 0.122 0.000 0.945 82 V CB 1.151 33.118 31.823 0.239 0.000 0.992 82 V HN 0.937 nan 8.190 nan 0.000 0.471 83 E N 4.599 124.807 120.200 0.014 0.000 2.022 83 E HA 0.044 4.393 4.350 -0.002 0.000 0.190 83 E C 0.340 176.915 176.600 -0.042 0.000 0.973 83 E CA 0.783 57.176 56.400 -0.011 0.000 0.816 83 E CB 0.404 30.098 29.700 -0.009 0.000 0.781 83 E HN 0.642 nan 8.360 nan 0.000 0.456 84 K N -0.050 120.319 120.400 -0.051 0.000 2.443 84 K HA 0.520 4.839 4.320 -0.002 0.000 0.251 84 K C -1.139 175.396 176.600 -0.109 0.000 0.972 84 K CA -0.597 55.644 56.287 -0.076 0.000 0.833 84 K CB 2.299 34.763 32.500 -0.061 0.000 1.317 84 K HN 0.025 nan 8.250 nan 0.000 0.441 85 L N 1.125 122.253 121.223 -0.158 0.000 2.365 85 L HA 0.467 4.805 4.340 -0.002 0.000 0.273 85 L C -0.869 175.888 176.870 -0.189 0.000 1.000 85 L CA -1.034 53.663 54.840 -0.238 0.000 0.819 85 L CB 1.947 43.707 42.059 -0.499 0.000 1.284 85 L HN 0.676 nan 8.230 nan 0.000 0.418 86 c N 5.176 123.647 118.600 -0.214 0.000 2.265 86 c HA 0.737 5.306 4.570 -0.002 0.000 0.332 86 c C 0.108 173.993 174.090 -0.340 0.000 1.248 86 c CA -0.465 55.721 56.329 -0.239 0.000 1.727 86 c CB -0.071 42.285 42.510 -0.258 0.000 2.348 86 c HN 0.592 nan 8.230 nan 0.000 0.519 87 V N 4.694 124.445 119.914 -0.272 0.000 2.823 87 V HA 0.680 4.798 4.120 -0.002 0.000 0.312 87 V C -0.716 175.204 176.094 -0.291 0.000 1.072 87 V CA -0.870 61.281 62.300 -0.248 0.000 0.937 87 V CB 1.605 33.432 31.823 0.006 0.000 1.013 87 V HN 0.902 nan 8.190 nan 0.000 0.430 88 W N 3.853 125.128 121.300 -0.041 0.000 2.356 88 W HA 0.322 4.982 4.660 -0.001 0.000 0.311 88 W C 0.538 176.958 176.519 -0.164 0.000 1.328 88 W CA -0.031 57.275 57.345 -0.065 0.000 1.251 88 W CB 1.000 30.439 29.460 -0.035 0.000 1.280 88 W HN 1.034 nan 8.180 nan 0.000 0.524 89 N N 1.107 119.775 118.700 -0.053 0.000 2.268 89 N HA -0.122 4.617 4.740 -0.002 0.000 0.204 89 N C 0.238 175.704 175.510 -0.073 0.000 1.124 89 N CA -0.000 52.784 53.050 -0.442 0.000 0.838 89 N CB -0.400 37.811 38.487 -0.460 0.000 0.994 89 N HN 0.226 nan 8.380 nan 0.000 0.489 90 N N 0.071 118.816 118.700 0.076 0.000 2.273 90 N HA 0.081 4.820 4.740 -0.002 0.000 0.231 90 N C -0.602 174.970 175.510 0.102 0.000 1.134 90 N CA -0.116 52.988 53.050 0.090 0.000 0.856 90 N CB 0.389 38.918 38.487 0.071 0.000 1.068 90 N HN -0.025 nan 8.380 nan 0.000 0.510 91 K N -0.198 120.298 120.400 0.159 0.000 2.385 91 K HA 0.525 4.844 4.320 -0.002 0.000 0.248 91 K C -0.897 175.849 176.600 0.244 0.000 0.955 91 K CA -0.393 55.995 56.287 0.168 0.000 0.816 91 K CB 1.931 34.538 32.500 0.179 0.000 1.250 91 K HN -0.060 nan 8.250 nan 0.000 0.434 92 T N 3.085 117.736 114.554 0.161 0.000 2.949 92 T HA 0.371 4.720 4.350 -0.002 0.000 0.300 92 T C -2.354 172.387 174.700 0.069 0.000 0.988 92 T CA -1.198 60.975 62.100 0.122 0.000 0.993 92 T CB 1.634 70.547 68.868 0.075 0.000 0.984 92 T HN 0.352 nan 8.240 nan 0.000 0.442 93 P HA 0.281 nan 4.420 nan 0.000 0.273 93 P C -0.313 177.111 177.300 0.206 0.000 1.250 93 P CA -0.569 62.552 63.100 0.036 0.000 0.793 93 P CB 0.417 32.101 31.700 -0.026 0.000 1.011 94 H N -0.692 118.453 119.070 0.125 0.000 2.972 94 H HA 0.290 4.845 4.556 -0.002 0.000 0.343 94 H C 0.341 175.848 175.328 0.299 0.000 1.054 94 H CA -0.057 56.139 56.048 0.248 0.000 1.412 94 H CB -0.308 29.660 29.762 0.343 0.000 1.385 94 H HN 0.454 nan 8.280 nan 0.000 0.600 95 A N 4.642 127.695 122.820 0.389 0.000 2.288 95 A HA 0.405 4.724 4.320 -0.002 0.000 0.320 95 A C 0.282 178.002 177.584 0.227 0.000 1.217 95 A CA -0.747 51.487 52.037 0.327 0.000 0.840 95 A CB 0.231 19.454 19.000 0.372 0.000 1.179 95 A HN 0.700 nan 8.150 nan 0.000 0.504 96 I N 2.470 123.120 120.570 0.134 0.000 2.598 96 I HA 0.114 4.282 4.170 -0.002 0.000 0.284 96 I C 1.324 177.380 176.117 -0.101 0.000 1.140 96 I CA 0.267 61.542 61.300 -0.042 0.000 1.420 96 I CB 1.334 39.322 38.000 -0.020 0.000 1.387 96 I HN 0.807 nan 8.210 nan 0.000 0.553 97 A N 5.525 128.099 122.820 -0.411 0.000 1.993 97 A HA 0.696 5.015 4.320 -0.002 0.000 0.207 97 A C 0.809 178.193 177.584 -0.332 0.000 1.224 97 A CA 0.716 52.380 52.037 -0.623 0.000 0.749 97 A CB 0.296 18.461 19.000 -1.391 0.000 0.884 97 A HN 0.739 nan 8.150 nan 0.000 0.467 98 A N -0.970 121.683 122.820 -0.278 0.000 2.594 98 A HA 0.703 5.022 4.320 -0.002 0.000 0.295 98 A C -1.264 176.237 177.584 -0.139 0.000 1.071 98 A CA -0.273 51.663 52.037 -0.169 0.000 0.685 98 A CB 0.841 19.747 19.000 -0.156 0.000 1.285 98 A HN 0.712 nan 8.150 nan 0.000 0.405 99 I N 0.942 121.461 120.570 -0.085 0.000 2.769 99 I HA 0.707 4.876 4.170 -0.002 0.000 0.298 99 I C -0.412 175.681 176.117 -0.040 0.000 1.128 99 I CA -0.325 60.937 61.300 -0.063 0.000 1.031 99 I CB 2.310 40.294 38.000 -0.027 0.000 1.235 99 I HN 0.879 nan 8.210 nan 0.000 0.423 100 S N 7.191 122.870 115.700 -0.035 0.000 2.521 100 S HA 0.745 5.214 4.470 -0.002 0.000 0.295 100 S C -0.911 173.686 174.600 -0.005 0.000 1.098 100 S CA -0.846 57.342 58.200 -0.021 0.000 0.999 100 S CB 1.758 64.942 63.200 -0.026 0.000 1.034 100 S HN 0.621 nan 8.310 nan 0.000 0.483 101 M N 2.610 122.213 119.600 0.003 0.000 2.259 101 M HA 0.764 5.243 4.480 -0.002 0.000 0.304 101 M C -0.584 175.721 176.300 0.008 0.000 1.019 101 M CA -0.468 54.841 55.300 0.014 0.000 0.922 101 M CB 2.269 34.882 32.600 0.021 0.000 1.600 101 M HN 1.010 nan 8.290 nan 0.000 0.433 102 A N 2.352 125.178 122.820 0.011 0.000 2.606 102 A HA 0.753 5.071 4.320 -0.002 0.000 0.293 102 A C -1.069 176.522 177.584 0.012 0.000 1.082 102 A CA -1.020 51.021 52.037 0.007 0.000 0.685 102 A CB 1.365 20.366 19.000 0.002 0.000 1.284 102 A HN 0.850 nan 8.150 nan 0.000 0.408 103 N N 0.000 118.705 118.700 0.009 0.000 1.763 103 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 103 N CA 0.000 53.056 53.050 0.010 0.000 0.885 103 N CB 0.000 38.490 38.487 0.006 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667