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 1gov_1_B DATA FIRST_RESID 2 DATA SEQUENCE VINTFDGVAD YLIRYKRLPN DYITKSQASA LGWVASKGDL AEVAPGKSIG DATA SEQUENCE GDVFSNREGR LPSAGSRTWR EADINYVSGF RNADRLVYSS DWLIYKTTDH DATA SEQUENCE YATFTRIR 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.046 176.094 -0.079 0.000 1.182 2 V CA 0.000 62.242 62.300 -0.096 0.000 1.235 2 V CB 0.000 31.750 31.823 -0.121 0.000 1.184 3 I N 4.887 125.403 120.570 -0.090 0.000 2.382 3 I HA 0.600 4.773 4.170 0.005 0.000 0.285 3 I C 0.164 176.278 176.117 -0.005 0.000 1.007 3 I CA -0.284 60.990 61.300 -0.044 0.000 1.142 3 I CB 1.779 39.739 38.000 -0.067 0.000 1.289 3 I HN 0.932 nan 8.210 nan 0.000 0.453 4 N N 2.951 121.645 118.700 -0.010 0.000 2.081 4 N HA 0.007 4.750 4.740 0.005 0.000 0.230 4 N C 0.037 175.511 175.510 -0.061 0.000 1.351 4 N CA -0.313 52.735 53.050 -0.003 0.000 0.840 4 N CB 0.236 38.678 38.487 -0.074 0.000 1.189 4 N HN 0.492 nan 8.380 nan 0.000 0.503 5 T N -2.422 112.102 114.554 -0.049 0.000 2.899 5 T HA 0.411 4.764 4.350 0.005 0.000 0.284 5 T C 1.151 175.812 174.700 -0.066 0.000 1.004 5 T CA -0.603 61.446 62.100 -0.087 0.000 1.043 5 T CB 0.520 69.395 68.868 0.011 0.000 1.013 5 T HN -0.051 nan 8.240 nan 0.000 0.518 6 F N 0.641 120.636 119.950 0.074 0.000 2.065 6 F HA -0.131 4.399 4.527 0.004 0.000 0.298 6 F C 2.578 178.419 175.800 0.068 0.000 1.112 6 F CA 1.705 59.750 58.000 0.075 0.000 1.212 6 F CB -0.366 38.674 39.000 0.067 0.000 0.975 6 F HN 0.589 nan 8.300 nan 0.000 0.476 7 D N -0.159 120.401 120.400 0.267 0.000 2.144 7 D HA -0.105 4.538 4.640 0.005 0.000 0.200 7 D C 2.446 178.824 176.300 0.130 0.000 0.978 7 D CA 1.441 55.539 54.000 0.163 0.000 0.833 7 D CB -0.768 40.104 40.800 0.120 0.000 0.961 7 D HN 0.375 nan 8.370 nan 0.000 0.470 8 G N 0.960 109.830 108.800 0.117 0.000 2.418 8 G HA2 -0.188 3.775 3.960 0.005 0.000 0.217 8 G HA3 -0.188 3.775 3.960 0.005 0.000 0.217 8 G C 1.884 176.865 174.900 0.136 0.000 1.158 8 G CA 0.581 45.747 45.100 0.110 0.000 0.771 8 G HN 0.207 nan 8.290 nan 0.000 0.545 9 V N 1.427 121.410 119.914 0.115 0.000 2.379 9 V HA -0.023 4.100 4.120 0.005 0.000 0.245 9 V C 3.304 179.462 176.094 0.106 0.000 1.044 9 V CA 1.734 64.094 62.300 0.099 0.000 1.036 9 V CB -0.766 31.084 31.823 0.044 0.000 0.664 9 V HN 0.462 nan 8.190 nan 0.000 0.453 10 A N 0.224 123.116 122.820 0.119 0.000 1.892 10 A HA -0.294 4.028 4.320 0.005 0.000 0.218 10 A C 1.987 179.615 177.584 0.074 0.000 1.188 10 A CA 2.290 54.391 52.037 0.108 0.000 0.631 10 A CB -0.669 18.412 19.000 0.134 0.000 0.822 10 A HN 0.544 nan 8.150 nan 0.000 0.447 11 D N -2.153 118.298 120.400 0.084 0.000 2.178 11 D HA -0.108 4.534 4.640 0.005 0.000 0.202 11 D C 1.657 177.974 176.300 0.029 0.000 0.974 11 D CA 1.213 55.236 54.000 0.037 0.000 0.841 11 D CB -0.362 40.465 40.800 0.045 0.000 0.953 11 D HN 0.637 nan 8.370 nan 0.000 0.478 12 Y N 0.907 121.218 120.300 0.019 0.000 2.163 12 Y HA -0.191 4.362 4.550 0.004 0.000 0.288 12 Y C 2.104 178.020 175.900 0.028 0.000 1.136 12 Y CA 0.909 59.070 58.100 0.102 0.000 1.147 12 Y CB -0.126 38.404 38.460 0.117 0.000 0.987 12 Y HN -0.137 nan 8.280 nan 0.000 0.509 13 L N 0.050 121.343 121.223 0.115 0.000 2.042 13 L HA -0.279 4.063 4.340 0.005 0.000 0.210 13 L C 2.259 178.887 176.870 -0.404 0.000 1.076 13 L CA 1.423 56.215 54.840 -0.079 0.000 0.749 13 L CB -1.277 40.753 42.059 -0.049 0.000 0.893 13 L HN 0.318 nan 8.230 nan 0.000 0.432 14 I N -0.867 119.516 120.570 -0.312 0.000 2.142 14 I HA -0.295 3.878 4.170 0.005 0.000 0.240 14 I C 2.682 178.481 176.117 -0.531 0.000 1.078 14 I CA 1.303 62.349 61.300 -0.423 0.000 1.343 14 I CB -1.052 36.818 38.000 -0.218 0.000 1.046 14 I HN 0.351 nan 8.210 nan 0.000 0.405 15 R N -0.235 119.963 120.500 -0.504 0.000 2.062 15 R HA -0.182 4.161 4.340 0.005 0.000 0.231 15 R C 2.221 178.011 176.300 -0.850 0.000 1.136 15 R CA 1.769 57.439 56.100 -0.716 0.000 0.948 15 R CB -0.100 29.649 30.300 -0.917 0.000 0.845 15 R HN 0.297 nan 8.270 nan 0.000 0.430 16 Y N -0.861 119.152 120.300 -0.477 0.000 2.481 16 Y HA 0.224 4.776 4.550 0.003 0.000 0.258 16 Y C 0.427 176.162 175.900 -0.275 0.000 1.103 16 Y CA -0.187 57.678 58.100 -0.393 0.000 1.287 16 Y CB 0.653 38.798 38.460 -0.525 0.000 1.108 16 Y HN -0.072 nan 8.280 nan 0.000 0.529 17 K N 0.311 120.550 120.400 -0.269 0.000 3.281 17 K HA -0.213 4.109 4.320 0.005 0.000 0.295 17 K C -0.359 176.360 176.600 0.198 0.000 1.233 17 K CA 0.988 57.133 56.287 -0.236 0.000 0.866 17 K CB -1.388 31.041 32.500 -0.119 0.000 1.265 17 K HN 0.652 nan 8.250 nan 0.000 0.482 18 R N -1.441 119.176 120.500 0.195 0.000 2.734 18 R HA 0.589 4.931 4.340 0.005 0.000 0.271 18 R C -0.832 175.621 176.300 0.255 0.000 1.021 18 R CA -1.272 54.976 56.100 0.247 0.000 0.893 18 R CB 0.930 31.359 30.300 0.214 0.000 1.244 18 R HN -0.041 nan 8.270 nan 0.000 0.464 19 L N 1.314 122.623 121.223 0.144 0.000 2.464 19 L HA 0.384 4.727 4.340 0.005 0.000 0.264 19 L C -1.886 174.980 176.870 -0.006 0.000 1.199 19 L CA -1.925 52.919 54.840 0.006 0.000 0.818 19 L CB 0.531 42.480 42.059 -0.182 0.000 1.102 19 L HN 0.483 nan 8.230 nan 0.000 0.473 20 P HA 0.039 nan 4.420 nan 0.000 0.271 20 P C -0.279 176.939 177.300 -0.137 0.000 1.244 20 P CA -0.025 62.683 63.100 -0.652 0.000 0.793 20 P CB 0.363 31.679 31.700 -0.640 0.000 0.984 21 N N 0.080 118.677 118.700 -0.172 0.000 2.519 21 N HA -0.146 4.597 4.740 0.005 0.000 0.186 21 N C 0.835 176.306 175.510 -0.066 0.000 1.062 21 N CA 0.662 53.669 53.050 -0.071 0.000 0.910 21 N CB -0.371 38.073 38.487 -0.070 0.000 0.958 21 N HN 0.581 nan 8.380 nan 0.000 0.445 22 D N -0.691 119.639 120.400 -0.116 0.000 2.339 22 D HA -0.097 4.545 4.640 0.005 0.000 0.217 22 D C -0.413 175.682 176.300 -0.342 0.000 1.050 22 D CA 0.015 53.885 54.000 -0.217 0.000 0.856 22 D CB -0.071 40.569 40.800 -0.267 0.000 0.922 22 D HN 0.228 nan 8.370 nan 0.000 0.518 23 Y N 1.147 121.401 120.300 -0.075 0.000 2.342 23 Y HA 0.420 4.973 4.550 0.005 0.000 0.334 23 Y C 0.666 176.541 175.900 -0.041 0.000 1.067 23 Y CA -0.976 57.091 58.100 -0.056 0.000 1.128 23 Y CB 1.536 39.977 38.460 -0.031 0.000 1.200 23 Y HN -0.066 nan 8.280 nan 0.000 0.464 24 I N -0.685 119.938 120.570 0.088 0.000 2.828 24 I HA 0.688 4.861 4.170 0.005 0.000 0.302 24 I C -0.211 175.933 176.117 0.045 0.000 1.101 24 I CA -1.052 60.274 61.300 0.043 0.000 1.031 24 I CB 2.239 40.226 38.000 -0.022 0.000 1.231 24 I HN 0.551 nan 8.210 nan 0.000 0.427 25 T N 0.729 115.315 114.554 0.054 0.000 2.788 25 T HA 0.324 4.677 4.350 0.005 0.000 0.287 25 T C 0.813 175.532 174.700 0.031 0.000 1.007 25 T CA -0.491 61.644 62.100 0.057 0.000 1.005 25 T CB 1.246 70.159 68.868 0.075 0.000 1.012 25 T HN 0.775 nan 8.240 nan 0.000 0.530 26 K N 0.460 120.898 120.400 0.063 0.000 2.063 26 K HA -0.137 4.185 4.320 0.005 0.000 0.208 26 K C 2.813 179.536 176.600 0.205 0.000 1.048 26 K CA 1.701 58.071 56.287 0.138 0.000 0.928 26 K CB -0.404 32.239 32.500 0.238 0.000 0.713 26 K HN 0.763 nan 8.250 nan 0.000 0.442 27 S N 0.824 116.610 115.700 0.144 0.000 2.383 27 S HA -0.235 4.238 4.470 0.005 0.000 0.227 27 S C 2.187 176.854 174.600 0.112 0.000 1.026 27 S CA 1.276 59.552 58.200 0.127 0.000 0.981 27 S CB -0.222 63.032 63.200 0.090 0.000 0.818 27 S HN 0.207 nan 8.310 nan 0.000 0.472 28 Q N 2.200 122.052 119.800 0.086 0.000 2.061 28 Q HA 0.055 4.398 4.340 0.005 0.000 0.204 28 Q C 2.211 178.259 176.000 0.079 0.000 0.984 28 Q CA 2.117 57.960 55.803 0.066 0.000 0.846 28 Q CB -1.115 27.649 28.738 0.043 0.000 0.902 28 Q HN 0.669 nan 8.270 nan 0.000 0.421 29 A N -0.564 122.306 122.820 0.083 0.000 1.902 29 A HA -0.183 4.139 4.320 0.005 0.000 0.217 29 A C 2.320 180.080 177.584 0.293 0.000 1.181 29 A CA 1.909 54.013 52.037 0.112 0.000 0.623 29 A CB -0.830 18.095 19.000 -0.125 0.000 0.818 29 A HN 0.454 nan 8.150 nan 0.000 0.443 30 S N 0.088 115.994 115.700 0.344 0.000 2.368 30 S HA -0.059 4.414 4.470 0.005 0.000 0.225 30 S C 2.286 176.970 174.600 0.141 0.000 1.030 30 S CA 1.200 59.549 58.200 0.250 0.000 0.999 30 S CB -0.533 62.779 63.200 0.185 0.000 0.844 30 S HN 0.822 nan 8.310 nan 0.000 0.459 31 A N 1.192 124.080 122.820 0.114 0.000 2.019 31 A HA 0.035 4.358 4.320 0.005 0.000 0.219 31 A C 1.990 179.616 177.584 0.070 0.000 1.164 31 A CA 1.035 53.117 52.037 0.075 0.000 0.644 31 A CB -0.611 18.427 19.000 0.062 0.000 0.805 31 A HN 0.477 nan 8.150 nan 0.000 0.449 32 L N -2.046 119.229 121.223 0.086 0.000 2.492 32 L HA 0.158 4.501 4.340 0.005 0.000 0.223 32 L C 1.757 178.678 176.870 0.084 0.000 1.132 32 L CA 0.715 55.600 54.840 0.074 0.000 0.850 32 L CB -0.045 42.053 42.059 0.065 0.000 0.966 32 L HN 0.604 nan 8.230 nan 0.000 0.454 33 G N -1.567 107.298 108.800 0.108 0.000 2.205 33 G HA2 -0.263 3.700 3.960 0.005 0.000 0.180 33 G HA3 -0.263 3.700 3.960 0.005 0.000 0.180 33 G C -0.166 174.813 174.900 0.132 0.000 1.004 33 G CA -0.383 44.771 45.100 0.091 0.000 0.670 33 G HN 0.228 nan 8.290 nan 0.000 0.496 34 W N 1.560 122.856 121.300 -0.008 0.000 2.223 34 W HA 0.507 5.169 4.660 0.004 0.000 0.334 34 W C 0.096 176.614 176.519 -0.003 0.000 1.334 34 W CA 0.034 57.371 57.345 -0.013 0.000 1.246 34 W CB 0.914 30.362 29.460 -0.020 0.000 1.184 34 W HN 0.656 nan 8.180 nan 0.000 0.563 35 V N 8.285 127.854 119.914 -0.575 0.000 2.569 35 V HA 0.605 4.728 4.120 0.005 0.000 0.301 35 V C 0.781 176.337 176.094 -0.896 0.000 1.044 35 V CA -0.123 61.752 62.300 -0.709 0.000 0.874 35 V CB 1.145 32.794 31.823 -0.290 0.000 1.002 35 V HN 1.045 nan 8.190 nan 0.000 0.424 36 A N 4.801 126.968 122.820 -1.088 0.000 1.927 36 A HA -0.151 4.172 4.320 0.005 0.000 0.220 36 A C 2.216 179.768 177.584 -0.054 0.000 1.185 36 A CA 2.850 54.570 52.037 -0.528 0.000 0.639 36 A CB -0.823 17.970 19.000 -0.345 0.000 0.820 36 A HN 1.830 nan 8.150 nan 0.000 0.451 37 S N -1.092 114.572 115.700 -0.060 0.000 2.515 37 S HA -0.030 4.443 4.470 0.005 0.000 0.231 37 S C 1.642 176.377 174.600 0.226 0.000 0.987 37 S CA 1.328 59.592 58.200 0.106 0.000 0.936 37 S CB -0.107 63.109 63.200 0.027 0.000 0.766 37 S HN 0.622 nan 8.310 nan 0.000 0.528 38 K N 0.874 121.310 120.400 0.059 0.000 2.323 38 K HA 0.231 4.554 4.320 0.005 0.000 0.197 38 K C 1.176 177.619 176.600 -0.262 0.000 1.043 38 K CA 0.527 56.805 56.287 -0.015 0.000 0.997 38 K CB -0.373 32.094 32.500 -0.055 0.000 0.807 38 K HN 0.497 nan 8.250 nan 0.000 0.497 39 G N 2.836 111.393 108.800 -0.405 0.000 2.249 39 G HA2 -0.246 3.717 3.960 0.005 0.000 0.273 39 G HA3 -0.246 3.717 3.960 0.005 0.000 0.273 39 G C 0.119 174.847 174.900 -0.286 0.000 1.036 39 G CA 0.794 45.404 45.100 -0.817 0.000 0.824 39 G HN 0.632 nan 8.290 nan 0.000 0.504 40 D N -0.650 119.741 120.400 -0.015 0.000 2.340 40 D HA 0.094 4.737 4.640 0.005 0.000 0.217 40 D C 2.079 178.472 176.300 0.154 0.000 1.081 40 D CA -0.289 53.741 54.000 0.051 0.000 0.842 40 D CB -0.113 40.710 40.800 0.038 0.000 0.934 40 D HN 0.394 nan 8.370 nan 0.000 0.511 41 L N 0.759 122.118 121.223 0.226 0.000 2.021 41 L HA -0.250 4.093 4.340 0.005 0.000 0.215 41 L C 2.198 179.116 176.870 0.079 0.000 1.074 41 L CA 2.141 57.021 54.840 0.067 0.000 0.760 41 L CB -0.416 41.483 42.059 -0.266 0.000 0.889 41 L HN 0.172 nan 8.230 nan 0.000 0.433 42 A N -0.899 122.010 122.820 0.149 0.000 2.119 42 A HA -0.167 4.155 4.320 0.005 0.000 0.217 42 A C 1.912 179.514 177.584 0.031 0.000 1.153 42 A CA 1.136 53.225 52.037 0.087 0.000 0.692 42 A CB -0.295 18.726 19.000 0.036 0.000 0.799 42 A HN 0.605 nan 8.150 nan 0.000 0.458 43 E N -0.250 119.970 120.200 0.034 0.000 2.112 43 E HA -0.092 4.261 4.350 0.005 0.000 0.190 43 E C 1.927 178.542 176.600 0.025 0.000 0.979 43 E CA 1.429 57.840 56.400 0.019 0.000 0.814 43 E CB -0.202 29.507 29.700 0.015 0.000 0.762 43 E HN 0.619 nan 8.360 nan 0.000 0.460 44 V N -2.256 117.685 119.914 0.044 0.000 3.174 44 V HA 0.368 4.491 4.120 0.005 0.000 0.254 44 V C 1.016 177.127 176.094 0.028 0.000 1.120 44 V CA 0.624 62.951 62.300 0.045 0.000 1.114 44 V CB 0.525 32.395 31.823 0.078 0.000 0.756 44 V HN 0.103 nan 8.190 nan 0.000 0.467 45 A N 1.444 124.274 122.820 0.017 0.000 3.410 45 A HA 0.679 5.002 4.320 0.005 0.000 0.276 45 A C -2.769 174.808 177.584 -0.012 0.000 0.995 45 A CA -1.219 50.813 52.037 -0.008 0.000 0.934 45 A CB -0.085 18.895 19.000 -0.034 0.000 1.191 45 A HN 0.403 nan 8.150 nan 0.000 0.511 46 P HA 0.185 nan 4.420 nan 0.000 0.264 46 P C 1.189 178.470 177.300 -0.033 0.000 1.183 46 P CA 2.176 65.266 63.100 -0.017 0.000 0.763 46 P CB 0.666 32.353 31.700 -0.021 0.000 0.807 47 G N 1.246 110.022 108.800 -0.040 0.000 2.184 47 G HA2 -0.220 3.743 3.960 0.005 0.000 0.264 47 G HA3 -0.220 3.743 3.960 0.005 0.000 0.264 47 G C 0.134 174.982 174.900 -0.087 0.000 0.975 47 G CA 0.113 45.175 45.100 -0.064 0.000 0.642 47 G HN 0.545 nan 8.290 nan 0.000 0.536 48 K N 0.458 120.815 120.400 -0.072 0.000 2.118 48 K HA 0.760 5.082 4.320 0.005 0.000 0.254 48 K C -0.194 176.309 176.600 -0.163 0.000 0.961 48 K CA -0.391 55.810 56.287 -0.143 0.000 0.876 48 K CB 1.803 34.227 32.500 -0.127 0.000 1.077 48 K HN 0.127 nan 8.250 nan 0.000 0.440 49 S N 0.908 116.400 115.700 -0.347 0.000 2.568 49 S HA 0.519 4.992 4.470 0.005 0.000 0.293 49 S C 0.100 174.516 174.600 -0.306 0.000 1.089 49 S CA -0.769 57.190 58.200 -0.401 0.000 0.945 49 S CB 1.328 64.194 63.200 -0.557 0.000 1.077 49 S HN 0.387 nan 8.310 nan 0.000 0.485 50 I N 2.202 122.603 120.570 -0.282 0.000 2.496 50 I HA 0.559 4.732 4.170 0.005 0.000 0.285 50 I C 0.804 177.031 176.117 0.184 0.000 1.080 50 I CA 0.488 61.705 61.300 -0.139 0.000 1.404 50 I CB 0.886 38.676 38.000 -0.350 0.000 1.403 50 I HN 0.770 nan 8.210 nan 0.000 0.539 51 G N 2.586 111.531 108.800 0.242 0.000 2.519 51 G HA2 0.486 4.449 3.960 0.005 0.000 0.292 51 G HA3 0.486 4.449 3.960 0.005 0.000 0.292 51 G C -0.050 174.947 174.900 0.162 0.000 1.507 51 G CA 0.035 45.268 45.100 0.222 0.000 0.806 51 G HN 0.911 nan 8.290 nan 0.000 0.523 52 G N -0.449 108.452 108.800 0.168 0.000 2.184 52 G HA2 -0.177 3.786 3.960 0.005 0.000 0.206 52 G HA3 -0.177 3.786 3.960 0.005 0.000 0.206 52 G C -0.078 174.888 174.900 0.110 0.000 0.995 52 G CA 0.412 45.617 45.100 0.176 0.000 0.651 52 G HN 0.791 nan 8.290 nan 0.000 0.511 53 D N 0.320 120.782 120.400 0.102 0.000 2.312 53 D HA 0.443 5.086 4.640 0.005 0.000 0.248 53 D C 0.891 177.227 176.300 0.061 0.000 1.086 53 D CA -0.297 53.752 54.000 0.082 0.000 0.948 53 D CB 2.020 42.883 40.800 0.104 0.000 1.162 53 D HN 0.057 nan 8.370 nan 0.000 0.446 54 V N 1.747 121.688 119.914 0.044 0.000 2.673 54 V HA -0.062 4.061 4.120 0.005 0.000 0.303 54 V C 0.045 176.191 176.094 0.086 0.000 1.046 54 V CA 0.275 62.597 62.300 0.037 0.000 1.126 54 V CB -0.041 31.784 31.823 0.004 0.000 0.934 54 V HN 0.337 nan 8.190 nan 0.000 0.487 55 F N 4.653 124.564 119.950 -0.064 0.000 2.411 55 F HA 0.394 4.923 4.527 0.003 0.000 0.352 55 F C 1.324 177.065 175.800 -0.099 0.000 1.123 55 F CA -0.074 57.854 58.000 -0.120 0.000 1.044 55 F CB 1.944 40.851 39.000 -0.155 0.000 1.135 55 F HN 0.542 nan 8.300 nan 0.000 0.461 56 S N 3.827 119.126 115.700 -0.667 0.000 2.453 56 S HA -0.118 4.355 4.470 0.005 0.000 0.231 56 S C 1.214 175.552 174.600 -0.435 0.000 1.005 56 S CA 1.175 59.120 58.200 -0.424 0.000 0.949 56 S CB -0.574 62.425 63.200 -0.334 0.000 0.774 56 S HN 0.914 nan 8.310 nan 0.000 0.510 57 N N 1.624 119.819 118.700 -0.842 0.000 2.708 57 N HA -0.247 4.496 4.740 0.005 0.000 0.251 57 N C 0.737 176.059 175.510 -0.314 0.000 1.123 57 N CA 1.195 53.943 53.050 -0.504 0.000 0.739 57 N CB -1.750 36.566 38.487 -0.285 0.000 1.113 57 N HN 0.879 nan 8.380 nan 0.000 0.561 58 R N -0.595 119.710 120.500 -0.325 0.000 2.193 58 R HA -0.097 4.246 4.340 0.005 0.000 0.229 58 R C 1.066 177.280 176.300 -0.143 0.000 1.110 58 R CA 1.792 57.776 56.100 -0.193 0.000 0.988 58 R CB -0.218 29.979 30.300 -0.172 0.000 0.871 58 R HN 0.311 nan 8.270 nan 0.000 0.458 59 E N 0.511 120.621 120.200 -0.152 0.000 2.427 59 E HA 0.099 4.452 4.350 0.005 0.000 0.196 59 E C 1.128 177.689 176.600 -0.065 0.000 1.028 59 E CA 0.826 57.180 56.400 -0.077 0.000 0.864 59 E CB 0.135 29.818 29.700 -0.029 0.000 0.813 59 E HN 0.591 nan 8.360 nan 0.000 0.514 60 G N 1.204 109.941 108.800 -0.104 0.000 2.179 60 G HA2 -0.395 3.568 3.960 0.005 0.000 0.257 60 G HA3 -0.395 3.568 3.960 0.005 0.000 0.257 60 G C 0.851 175.686 174.900 -0.109 0.000 1.010 60 G CA 0.606 45.646 45.100 -0.100 0.000 0.736 60 G HN 0.282 nan 8.290 nan 0.000 0.513 61 R N -1.111 119.317 120.500 -0.119 0.000 2.240 61 R HA 0.270 4.613 4.340 0.005 0.000 0.203 61 R C 1.089 177.175 176.300 -0.357 0.000 1.011 61 R CA 0.352 56.388 56.100 -0.108 0.000 1.007 61 R CB 0.202 30.569 30.300 0.111 0.000 0.911 61 R HN 0.440 nan 8.270 nan 0.000 0.468 62 L N 2.353 123.224 121.223 -0.586 0.000 2.334 62 L HA 0.386 4.729 4.340 0.005 0.000 0.275 62 L C -2.160 174.479 176.870 -0.385 0.000 1.036 62 L CA -2.559 51.747 54.840 -0.890 0.000 0.807 62 L CB 1.336 42.361 42.059 -1.723 0.000 1.231 62 L HN -0.205 nan 8.230 nan 0.000 0.438 63 P HA 0.048 nan 4.420 nan 0.000 0.268 63 P C -0.922 176.511 177.300 0.222 0.000 1.204 63 P CA -0.206 62.940 63.100 0.075 0.000 0.768 63 P CB 0.798 32.595 31.700 0.162 0.000 0.842 64 S N 1.428 117.210 115.700 0.135 0.000 2.578 64 S HA 0.898 5.370 4.470 0.005 0.000 0.301 64 S C -0.633 174.011 174.600 0.073 0.000 1.091 64 S CA -0.794 57.495 58.200 0.148 0.000 1.032 64 S CB 1.985 65.239 63.200 0.089 0.000 1.064 64 S HN 0.684 nan 8.310 nan 0.000 0.508 65 A N 1.063 123.904 122.820 0.036 0.000 2.594 65 A HA 0.829 5.152 4.320 0.005 0.000 0.295 65 A C 0.138 177.707 177.584 -0.025 0.000 1.071 65 A CA -0.503 51.533 52.037 -0.001 0.000 0.685 65 A CB 0.712 19.702 19.000 -0.016 0.000 1.285 65 A HN 1.577 nan 8.150 nan 0.000 0.405 66 G N -0.181 108.605 108.800 -0.024 0.000 2.225 66 G HA2 0.533 4.496 3.960 0.005 0.000 0.245 66 G HA3 0.533 4.496 3.960 0.005 0.000 0.245 66 G C 1.103 175.973 174.900 -0.051 0.000 1.249 66 G CA 1.200 46.281 45.100 -0.031 0.000 0.919 66 G HN 2.619 nan 8.290 nan 0.000 0.486 67 S N 0.794 116.459 115.700 -0.058 0.000 2.929 67 S HA -0.259 4.213 4.470 0.005 0.000 0.271 67 S C 1.170 175.693 174.600 -0.128 0.000 1.295 67 S CA 1.631 59.784 58.200 -0.079 0.000 1.277 67 S CB -1.382 nan 63.200 nan 0.000 1.557 67 S HN 1.064 nan 8.310 nan 0.000 0.666 68 R N 1.406 121.816 120.500 -0.150 0.000 2.298 68 R HA 0.490 4.833 4.340 0.005 0.000 0.310 68 R C -0.569 175.559 176.300 -0.286 0.000 1.068 68 R CA 0.356 56.293 56.100 -0.272 0.000 0.957 68 R CB 0.411 30.536 30.300 -0.291 0.000 1.003 68 R HN 0.309 nan 8.270 nan 0.000 0.454 69 T N 4.116 118.437 114.554 -0.390 0.000 2.888 69 T HA 0.395 4.748 4.350 0.005 0.000 0.284 69 T C -1.334 173.070 174.700 -0.493 0.000 1.017 69 T CA -0.308 61.609 62.100 -0.304 0.000 1.022 69 T CB 0.626 69.362 68.868 -0.221 0.000 1.013 69 T HN 0.506 nan 8.240 nan 0.000 0.465 70 W N 2.108 123.316 121.300 -0.154 0.000 2.606 70 W HA 0.685 5.350 4.660 0.008 0.000 0.332 70 W C 0.437 176.821 176.519 -0.225 0.000 1.052 70 W CA -0.900 56.340 57.345 -0.175 0.000 1.223 70 W CB 1.260 30.712 29.460 -0.013 0.000 1.383 70 W HN 0.328 nan 8.180 nan 0.000 0.524 71 R N 1.206 121.567 120.500 -0.231 0.000 2.888 71 R HA 0.567 4.910 4.340 0.005 0.000 0.266 71 R C -1.019 175.073 176.300 -0.346 0.000 1.020 71 R CA -1.218 54.635 56.100 -0.413 0.000 0.963 71 R CB 2.348 32.182 30.300 -0.776 0.000 1.197 71 R HN 0.533 nan 8.270 nan 0.000 0.481 72 E N 0.142 120.317 120.200 -0.042 0.000 2.343 72 E HA 0.769 5.122 4.350 0.005 0.000 0.270 72 E C -1.666 175.094 176.600 0.266 0.000 0.895 72 E CA -1.115 55.389 56.400 0.173 0.000 0.767 72 E CB 2.199 32.042 29.700 0.238 0.000 1.248 72 E HN 0.614 nan 8.360 nan 0.000 0.440 73 A N 1.856 124.843 122.820 0.277 0.000 2.455 73 A HA 0.563 4.886 4.320 0.005 0.000 0.300 73 A C -1.417 176.293 177.584 0.210 0.000 1.040 73 A CA -1.017 51.122 52.037 0.170 0.000 0.697 73 A CB 1.131 20.068 19.000 -0.106 0.000 1.265 73 A HN 0.617 nan 8.150 nan 0.000 0.407 74 D N 1.326 121.882 120.400 0.260 0.000 2.389 74 D HA 0.446 5.089 4.640 0.005 0.000 0.247 74 D C 0.029 176.438 176.300 0.181 0.000 1.128 74 D CA 0.560 54.669 54.000 0.183 0.000 0.884 74 D CB 0.639 41.491 40.800 0.085 0.000 1.194 74 D HN 0.287 nan 8.370 nan 0.000 0.441 75 I N 2.417 123.004 120.570 0.029 0.000 2.603 75 I HA 0.208 4.381 4.170 0.005 0.000 0.300 75 I C 0.430 176.472 176.117 -0.126 0.000 1.017 75 I CA -0.616 60.590 61.300 -0.157 0.000 1.098 75 I CB 1.507 39.122 38.000 -0.640 0.000 1.279 75 I HN 0.386 nan 8.210 nan 0.000 0.437 76 N N 2.548 121.165 118.700 -0.139 0.000 2.741 76 N HA -0.291 4.451 4.740 0.005 0.000 0.250 76 N C -0.528 174.972 175.510 -0.015 0.000 1.115 76 N CA 0.727 53.724 53.050 -0.089 0.000 0.724 76 N CB -1.722 36.705 38.487 -0.100 0.000 1.090 76 N HN 0.625 nan 8.380 nan 0.000 0.558 77 Y N 0.041 120.281 120.300 -0.101 0.000 2.319 77 Y HA 0.377 4.930 4.550 0.005 0.000 0.328 77 Y C 1.196 177.035 175.900 -0.102 0.000 1.133 77 Y CA 0.020 58.066 58.100 -0.089 0.000 1.265 77 Y CB 0.891 39.291 38.460 -0.100 0.000 1.218 77 Y HN -0.131 nan 8.280 nan 0.000 0.508 78 V N 2.590 121.962 119.914 -0.903 0.000 3.161 78 V HA 0.223 4.345 4.120 0.005 0.000 0.221 78 V C -0.227 175.307 176.094 -0.933 0.000 1.296 78 V CA 0.803 62.707 62.300 -0.660 0.000 1.306 78 V CB 0.397 32.017 31.823 -0.339 0.000 1.171 78 V HN 0.793 nan 8.190 nan 0.000 0.513 79 S N -1.694 113.382 115.700 -1.040 0.000 2.636 79 S HA 0.732 5.205 4.470 0.005 0.000 0.268 79 S C 0.036 174.445 174.600 -0.318 0.000 1.159 79 S CA 0.139 57.985 58.200 -0.591 0.000 0.815 79 S CB 1.415 64.463 63.200 -0.253 0.000 1.130 79 S HN 1.802 nan 8.310 nan 0.000 0.471 80 G N 0.367 109.127 108.800 -0.067 0.000 2.553 80 G HA2 -0.096 3.867 3.960 0.005 0.000 0.242 80 G HA3 -0.096 3.867 3.960 0.005 0.000 0.242 80 G C -0.530 174.420 174.900 0.083 0.000 1.277 80 G CA -0.210 44.865 45.100 -0.041 0.000 0.910 80 G HN 1.065 nan 8.290 nan 0.000 0.576 81 F N 1.677 121.748 119.950 0.202 0.000 2.496 81 F HA 0.452 4.982 4.527 0.004 0.000 0.344 81 F C 1.847 177.811 175.800 0.274 0.000 1.155 81 F CA 0.150 58.277 58.000 0.211 0.000 1.302 81 F CB 0.472 39.546 39.000 0.122 0.000 1.159 81 F HN 0.448 nan 8.300 nan 0.000 0.595 82 R N 1.558 122.290 120.500 0.387 0.000 2.694 82 R HA 0.087 4.430 4.340 0.005 0.000 0.268 82 R C 0.061 176.490 176.300 0.215 0.000 1.061 82 R CA -0.452 55.789 56.100 0.235 0.000 1.133 82 R CB 0.225 30.585 30.300 0.100 0.000 1.020 82 R HN 0.702 nan 8.270 nan 0.000 0.475 83 N N 0.520 119.330 118.700 0.184 0.000 2.620 83 N HA 0.239 4.982 4.740 0.005 0.000 0.307 83 N C -0.228 175.321 175.510 0.065 0.000 1.316 83 N CA -0.457 52.663 53.050 0.117 0.000 0.931 83 N CB 0.320 38.881 38.487 0.125 0.000 1.116 83 N HN 0.468 nan 8.380 nan 0.000 0.573 84 A N -1.801 121.050 122.820 0.052 0.000 2.348 84 A HA 0.230 4.553 4.320 0.005 0.000 0.224 84 A C -0.570 177.040 177.584 0.044 0.000 1.227 84 A CA -0.212 51.853 52.037 0.047 0.000 0.885 84 A CB -0.452 18.562 19.000 0.023 0.000 0.933 84 A HN 0.567 nan 8.150 nan 0.000 0.506 85 D N 1.405 121.852 120.400 0.078 0.000 2.249 85 D HA 0.477 5.119 4.640 0.005 0.000 0.246 85 D C 0.004 176.369 176.300 0.109 0.000 1.114 85 D CA 0.218 54.299 54.000 0.136 0.000 0.854 85 D CB 0.905 41.766 40.800 0.101 0.000 1.132 85 D HN 0.135 nan 8.370 nan 0.000 0.461 86 R N 1.620 122.225 120.500 0.176 0.000 2.698 86 R HA 0.479 4.822 4.340 0.005 0.000 0.275 86 R C -1.075 175.449 176.300 0.373 0.000 1.001 86 R CA -1.094 55.121 56.100 0.191 0.000 0.896 86 R CB 1.889 32.237 30.300 0.079 0.000 1.218 86 R HN 0.248 nan 8.270 nan 0.000 0.462 87 L N 1.651 123.085 121.223 0.351 0.000 2.295 87 L HA 0.476 4.819 4.340 0.005 0.000 0.285 87 L C -0.843 176.264 176.870 0.396 0.000 1.035 87 L CA -0.619 54.467 54.840 0.410 0.000 0.806 87 L CB 1.929 44.195 42.059 0.345 0.000 1.214 87 L HN 0.335 nan 8.230 nan 0.000 0.426 88 V N 5.893 126.037 119.914 0.383 0.000 2.448 88 V HA 0.491 4.613 4.120 0.005 0.000 0.295 88 V C -1.014 175.388 176.094 0.514 0.000 1.025 88 V CA -0.618 61.836 62.300 0.256 0.000 0.859 88 V CB 1.209 32.914 31.823 -0.197 0.000 0.988 88 V HN 0.677 nan 8.190 nan 0.000 0.431 89 Y N 2.242 122.758 120.300 0.359 0.000 2.477 89 Y HA 0.839 5.391 4.550 0.003 0.000 0.347 89 Y C 0.090 175.985 175.900 -0.008 0.000 0.981 89 Y CA -0.929 57.337 58.100 0.275 0.000 1.033 89 Y CB 1.647 40.218 38.460 0.186 0.000 1.245 89 Y HN 0.582 nan 8.280 nan 0.000 0.455 90 S N 0.621 116.097 115.700 -0.374 0.000 2.713 90 S HA 0.301 4.774 4.470 0.005 0.000 0.283 90 S C 0.794 174.857 174.600 -0.895 0.000 1.161 90 S CA -0.140 57.444 58.200 -1.027 0.000 0.999 90 S CB 1.287 63.517 63.200 -1.617 0.000 1.039 90 S HN 0.950 nan 8.310 nan 0.000 0.548 91 S N 0.330 115.530 115.700 -0.833 0.000 2.419 91 S HA -0.127 4.346 4.470 0.005 0.000 0.233 91 S C 0.853 174.968 174.600 -0.808 0.000 1.016 91 S CA 1.018 58.763 58.200 -0.758 0.000 0.974 91 S CB -0.797 62.132 63.200 -0.452 0.000 0.786 91 S HN 0.917 nan 8.310 nan 0.000 0.492 92 D N -0.828 119.208 120.400 -0.607 0.000 2.395 92 D HA 0.048 4.691 4.640 0.005 0.000 0.226 92 D C -0.428 175.782 176.300 -0.149 0.000 1.146 92 D CA -0.727 53.090 54.000 -0.305 0.000 0.830 92 D CB -1.257 39.444 40.800 -0.166 0.000 0.958 92 D HN 0.593 nan 8.370 nan 0.000 0.501 93 W N -0.041 121.226 121.300 -0.056 0.000 4.034 93 W HA -0.226 4.434 4.660 0.001 0.000 0.345 93 W C -0.450 176.091 176.519 0.036 0.000 1.308 93 W CA -0.395 56.955 57.345 0.009 0.000 0.740 93 W CB -2.318 27.144 29.460 0.002 0.000 2.404 93 W HN 0.072 nan 8.180 nan 0.000 1.353 94 L N 1.423 122.714 121.223 0.114 0.000 2.349 94 L HA 0.490 4.832 4.340 0.005 0.000 0.275 94 L C 0.863 177.954 176.870 0.369 0.000 1.115 94 L CA -0.346 54.628 54.840 0.224 0.000 0.820 94 L CB 0.394 42.646 42.059 0.321 0.000 1.135 94 L HN -0.049 nan 8.230 nan 0.000 0.445 95 I N 2.869 123.616 120.570 0.295 0.000 2.478 95 I HA 0.344 4.516 4.170 0.005 0.000 0.287 95 I C -1.069 175.176 176.117 0.213 0.000 1.042 95 I CA -0.557 60.954 61.300 0.353 0.000 1.067 95 I CB 1.618 39.781 38.000 0.271 0.000 1.233 95 I HN 0.381 nan 8.210 nan 0.000 0.431 96 Y N 4.655 125.095 120.300 0.234 0.000 2.549 96 Y HA 0.578 5.130 4.550 0.004 0.000 0.339 96 Y C -0.094 175.933 175.900 0.213 0.000 1.053 96 Y CA -0.924 57.274 58.100 0.163 0.000 1.105 96 Y CB 2.007 40.494 38.460 0.045 0.000 1.258 96 Y HN 0.438 nan 8.280 nan 0.000 0.478 97 K N -0.613 119.975 120.400 0.314 0.000 2.385 97 K HA 0.839 5.162 4.320 0.005 0.000 0.248 97 K C -1.239 175.425 176.600 0.107 0.000 0.955 97 K CA -0.855 55.521 56.287 0.149 0.000 0.816 97 K CB 2.416 34.697 32.500 -0.365 0.000 1.250 97 K HN 0.569 nan 8.250 nan 0.000 0.434 98 T N -0.152 114.418 114.554 0.027 0.000 2.933 98 T HA 0.321 4.674 4.350 0.005 0.000 0.305 98 T C -0.204 174.466 174.700 -0.050 0.000 1.092 98 T CA -0.423 61.570 62.100 -0.178 0.000 1.008 98 T CB 1.548 70.088 68.868 -0.548 0.000 1.102 98 T HN 0.790 nan 8.240 nan 0.000 0.469 99 T N -0.276 114.235 114.554 -0.072 0.000 3.084 99 T HA 0.264 4.616 4.350 0.005 0.000 0.270 99 T C 0.136 174.822 174.700 -0.023 0.000 1.008 99 T CA 0.023 62.141 62.100 0.030 0.000 0.900 99 T CB -0.119 68.775 68.868 0.043 0.000 1.084 99 T HN 0.641 nan 8.240 nan 0.000 0.538 100 D N -0.024 120.316 120.400 -0.099 0.000 2.819 100 D HA 0.087 4.729 4.640 0.005 0.000 0.326 100 D C 0.261 176.511 176.300 -0.085 0.000 1.408 100 D CA -0.683 53.272 54.000 -0.075 0.000 0.811 100 D CB -1.241 39.515 40.800 -0.074 0.000 1.148 100 D HN 0.422 nan 8.370 nan 0.000 0.457 101 H N 1.094 119.980 119.070 -0.306 0.000 2.604 101 H HA -0.302 4.257 4.556 0.005 0.000 0.321 101 H C -0.613 174.475 175.328 -0.399 0.000 1.132 101 H CA 1.419 57.177 56.048 -0.484 0.000 1.129 101 H CB -1.376 28.251 29.762 -0.224 0.000 1.526 101 H HN 0.567 nan 8.280 nan 0.000 0.415 102 Y N -4.572 115.510 120.300 -0.364 0.000 4.929 102 Y HA -0.372 4.181 4.550 0.005 0.000 0.252 102 Y C 1.715 177.398 175.900 -0.362 0.000 0.950 102 Y CA 0.877 58.666 58.100 -0.519 0.000 1.935 102 Y CB -1.991 36.418 38.460 -0.085 0.000 1.440 102 Y HN 0.426 nan 8.280 nan 0.000 0.567 103 A N 0.386 123.111 122.820 -0.159 0.000 1.855 103 A HA 0.058 4.381 4.320 0.005 0.000 0.215 103 A C 1.418 178.920 177.584 -0.137 0.000 1.191 103 A CA 2.069 54.058 52.037 -0.080 0.000 0.613 103 A CB -0.375 18.597 19.000 -0.047 0.000 0.829 103 A HN 0.664 nan 8.150 nan 0.000 0.442 104 T N -4.035 110.355 114.554 -0.273 0.000 2.907 104 T HA 0.693 5.046 4.350 0.005 0.000 0.292 104 T C -0.825 173.625 174.700 -0.416 0.000 1.043 104 T CA -0.677 61.299 62.100 -0.206 0.000 1.003 104 T CB 1.518 70.339 68.868 -0.079 0.000 1.084 104 T HN 0.089 nan 8.240 nan 0.000 0.483 105 F N 0.099 120.058 119.950 0.015 0.000 2.563 105 F HA 0.662 5.193 4.527 0.006 0.000 0.316 105 F C 0.299 176.168 175.800 0.114 0.000 1.076 105 F CA -0.759 57.273 58.000 0.054 0.000 0.921 105 F CB 2.984 41.994 39.000 0.016 0.000 1.209 105 F HN 0.620 nan 8.300 nan 0.000 0.462 106 T N 1.759 116.508 114.554 0.325 0.000 2.841 106 T HA 0.363 4.716 4.350 0.005 0.000 0.285 106 T C -0.573 174.175 174.700 0.080 0.000 0.991 106 T CA -0.745 61.452 62.100 0.162 0.000 0.966 106 T CB 1.561 70.434 68.868 0.008 0.000 0.962 106 T HN 0.523 nan 8.240 nan 0.000 0.438 107 R N 2.934 123.330 120.500 -0.173 0.000 2.442 107 R HA 0.366 4.708 4.340 0.005 0.000 0.291 107 R C 0.924 177.061 176.300 -0.271 0.000 1.069 107 R CA 0.001 55.719 56.100 -0.636 0.000 1.022 107 R CB 0.110 29.961 30.300 -0.748 0.000 0.976 107 R HN 0.820 nan 8.270 nan 0.000 0.443 108 I N -0.755 119.690 120.570 -0.209 0.000 4.592 108 I HA 0.393 4.566 4.170 0.005 0.000 0.329 108 I C -0.056 176.032 176.117 -0.048 0.000 1.309 108 I CA -0.565 60.681 61.300 -0.090 0.000 1.243 108 I CB 0.394 38.367 38.000 -0.045 0.000 1.241 108 I HN 0.313 nan 8.210 nan 0.000 0.434 109 R N 0.000 120.470 120.500 -0.050 0.000 2.786 109 R HA 0.000 4.343 4.340 0.005 0.000 0.208 109 R CA 0.000 56.101 56.100 0.002 0.000 0.921 109 R CB 0.000 30.337 30.300 0.061 0.000 0.687 109 R HN 0.000 nan 8.270 nan 0.000 0.535