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 1fg2_1_E DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.186 176.117 0.115 0.000 1.063 1 I CA 0.000 61.330 61.300 0.050 0.000 1.566 1 I CB 0.000 38.015 38.000 0.025 0.000 1.214 2 Q N 4.961 124.840 119.800 0.133 0.000 2.426 2 Q HA 0.531 4.871 4.340 0.000 0.000 0.278 2 Q C -1.863 174.263 176.000 0.210 0.000 1.007 2 Q CA -1.248 54.697 55.803 0.236 0.000 0.850 2 Q CB 2.488 31.377 28.738 0.252 0.000 1.427 2 Q HN 0.312 nan 8.270 nan 0.000 0.391 3 K N 1.369 121.927 120.400 0.265 0.000 2.185 3 K HA 0.371 4.691 4.320 0.000 0.000 0.269 3 K C -0.395 176.312 176.600 0.177 0.000 0.987 3 K CA -0.576 55.823 56.287 0.187 0.000 0.865 3 K CB 1.991 34.594 32.500 0.171 0.000 1.090 3 K HN 0.672 nan 8.250 nan 0.000 0.450 4 T N 3.445 118.073 114.554 0.124 0.000 2.851 4 T HA 0.210 4.561 4.350 0.000 0.000 0.298 4 T C -2.136 172.590 174.700 0.043 0.000 0.977 4 T CA -1.655 60.495 62.100 0.083 0.000 1.126 4 T CB 0.444 69.359 68.868 0.079 0.000 0.916 4 T HN 0.322 nan 8.240 nan 0.000 0.529 5 P HA 0.159 nan 4.420 nan 0.000 0.271 5 P C -0.904 176.404 177.300 0.013 0.000 1.216 5 P CA -0.347 62.750 63.100 -0.005 0.000 0.776 5 P CB 0.616 32.201 31.700 -0.191 0.000 0.881 6 Q N 2.265 122.087 119.800 0.037 0.000 2.307 6 Q HA 0.474 4.814 4.340 0.000 0.000 0.262 6 Q C -0.154 175.858 176.000 0.021 0.000 0.961 6 Q CA -0.625 55.194 55.803 0.026 0.000 0.882 6 Q CB 1.349 30.101 28.738 0.024 0.000 1.264 6 Q HN 0.404 nan 8.270 nan 0.000 0.446 7 I N 1.394 121.986 120.570 0.037 0.000 2.493 7 I HA 0.322 4.492 4.170 0.000 0.000 0.298 7 I C 0.030 176.220 176.117 0.123 0.000 0.998 7 I CA -0.364 60.974 61.300 0.064 0.000 1.137 7 I CB 1.670 39.692 38.000 0.036 0.000 1.310 7 I HN 0.289 nan 8.210 nan 0.000 0.445 8 Q N 3.887 123.814 119.800 0.212 0.000 2.285 8 Q HA 0.618 4.958 4.340 0.000 0.000 0.269 8 Q C -1.693 174.555 176.000 0.413 0.000 1.030 8 Q CA -0.697 55.284 55.803 0.297 0.000 0.788 8 Q CB 3.140 32.064 28.738 0.309 0.000 1.266 8 Q HN 0.432 nan 8.270 nan 0.000 0.438 9 V N 4.520 124.666 119.914 0.387 0.000 2.350 9 V HA 0.522 4.642 4.120 0.000 0.000 0.285 9 V C -1.170 175.234 176.094 0.515 0.000 1.014 9 V CA -0.617 61.877 62.300 0.323 0.000 0.831 9 V CB 0.160 32.127 31.823 0.240 0.000 1.000 9 V HN 0.669 nan 8.190 nan 0.000 0.433 10 Y N 1.899 122.286 120.300 0.146 0.000 2.638 10 Y HA 0.804 5.354 4.550 0.000 0.000 0.335 10 Y C -0.139 175.747 175.900 -0.023 0.000 1.155 10 Y CA -1.596 56.634 58.100 0.216 0.000 1.046 10 Y CB 1.077 39.644 38.460 0.178 0.000 1.303 10 Y HN 0.493 nan 8.280 nan 0.000 0.460 11 S N 1.348 117.112 115.700 0.106 0.000 2.585 11 S HA 0.386 4.856 4.470 0.000 0.000 0.277 11 S C 0.900 175.508 174.600 0.013 0.000 1.241 11 S CA -0.513 57.659 58.200 -0.048 0.000 1.041 11 S CB 1.997 65.313 63.200 0.193 0.000 0.987 11 S HN 1.018 nan 8.310 nan 0.000 0.512 12 R N 1.055 121.466 120.500 -0.148 0.000 2.073 12 R HA -0.067 4.273 4.340 0.000 0.000 0.234 12 R C 0.132 176.231 176.300 -0.336 0.000 1.134 12 R CA 1.209 57.135 56.100 -0.290 0.000 0.952 12 R CB -0.182 29.810 30.300 -0.514 0.000 0.850 12 R HN 0.795 nan 8.270 nan 0.000 0.433 13 H N 0.208 119.324 119.070 0.077 0.000 2.533 13 H HA 0.316 4.872 4.556 0.000 0.000 0.343 13 H C -2.291 173.107 175.328 0.117 0.000 1.160 13 H CA -2.863 53.230 56.048 0.074 0.000 1.218 13 H CB 1.185 30.970 29.762 0.038 0.000 1.566 13 H HN 0.158 nan 8.280 nan 0.000 0.522 14 P HA -0.000 nan 4.420 nan 0.000 0.262 14 P C -2.401 175.023 177.300 0.207 0.000 1.182 14 P CA -0.832 62.386 63.100 0.197 0.000 0.761 14 P CB -0.220 31.564 31.700 0.139 0.000 0.795 15 P HA 0.104 nan 4.420 nan 0.000 0.269 15 P C -0.438 176.961 177.300 0.165 0.000 1.209 15 P CA 0.496 63.769 63.100 0.288 0.000 0.776 15 P CB 0.950 32.981 31.700 0.553 0.000 0.876 16 E N 1.946 122.208 120.200 0.103 0.000 2.334 16 E HA 0.135 4.485 4.350 0.000 0.000 0.280 16 E C -0.757 175.859 176.600 0.028 0.000 0.899 16 E CA -0.651 55.783 56.400 0.057 0.000 0.813 16 E CB 0.765 30.483 29.700 0.029 0.000 1.318 16 E HN 0.331 nan 8.360 nan 0.000 0.399 17 N N 2.083 120.812 118.700 0.048 0.000 2.359 17 N HA 0.004 4.744 4.740 0.000 0.000 0.261 17 N C 0.983 176.493 175.510 -0.001 0.000 1.267 17 N CA 1.937 55.008 53.050 0.036 0.000 0.864 17 N CB 1.102 39.621 38.487 0.053 0.000 1.063 17 N HN 0.937 nan 8.380 nan 0.000 0.474 18 G N 1.669 110.454 108.800 -0.026 0.000 2.299 18 G HA2 -0.313 3.647 3.960 0.000 0.000 0.237 18 G HA3 -0.313 3.647 3.960 0.000 0.000 0.237 18 G C 0.272 175.134 174.900 -0.062 0.000 1.027 18 G CA 0.430 45.509 45.100 -0.035 0.000 0.619 18 G HN 0.646 nan 8.290 nan 0.000 0.513 19 K N 2.003 122.359 120.400 -0.075 0.000 2.276 19 K HA 0.505 4.825 4.320 0.000 0.000 0.285 19 K C -2.319 174.195 176.600 -0.144 0.000 1.062 19 K CA -1.855 54.382 56.287 -0.084 0.000 0.918 19 K CB 0.941 33.406 32.500 -0.058 0.000 1.055 19 K HN 0.054 nan 8.250 nan 0.000 0.477 20 P HA -0.004 nan 4.420 nan 0.000 0.266 20 P C -0.905 176.312 177.300 -0.138 0.000 1.193 20 P CA 0.093 63.105 63.100 -0.146 0.000 0.770 20 P CB 0.554 32.209 31.700 -0.075 0.000 0.836 21 N N 1.558 120.147 118.700 -0.186 0.000 3.277 21 N HA 0.488 5.229 4.740 0.000 0.000 0.278 21 N C -1.723 173.873 175.510 0.143 0.000 1.544 21 N CA -0.488 52.544 53.050 -0.030 0.000 0.869 21 N CB 1.142 39.525 38.487 -0.174 0.000 1.584 21 N HN 0.111 nan 8.380 nan 0.000 0.564 22 I N 1.600 122.305 120.570 0.225 0.000 2.498 22 I HA 0.366 4.536 4.170 0.000 0.000 0.290 22 I C -0.840 175.232 176.117 -0.075 0.000 1.032 22 I CA -0.819 60.566 61.300 0.143 0.000 1.073 22 I CB 2.312 40.320 38.000 0.013 0.000 1.251 22 I HN 0.347 nan 8.210 nan 0.000 0.426 23 L N 7.549 128.507 121.223 -0.442 0.000 2.295 23 L HA 0.535 4.875 4.340 0.000 0.000 0.285 23 L C -0.721 175.818 176.870 -0.553 0.000 1.035 23 L CA 0.029 54.322 54.840 -0.911 0.000 0.806 23 L CB 0.785 41.850 42.059 -1.657 0.000 1.214 23 L HN 0.484 nan 8.230 nan 0.000 0.426 24 N N 3.275 121.596 118.700 -0.632 0.000 2.384 24 N HA 0.418 5.158 4.740 0.000 0.000 0.301 24 N C -1.443 173.827 175.510 -0.401 0.000 1.133 24 N CA -0.386 52.345 53.050 -0.533 0.000 0.853 24 N CB 1.949 39.913 38.487 -0.871 0.000 1.241 24 N HN 0.616 nan 8.380 nan 0.000 0.502 25 c N 3.154 121.671 118.600 -0.138 0.000 2.437 25 c HA 0.355 4.925 4.570 0.000 0.000 0.307 25 c C -0.961 173.246 174.090 0.194 0.000 1.093 25 c CA -0.750 55.591 56.329 0.021 0.000 1.463 25 c CB -1.635 40.868 42.510 -0.012 0.000 1.926 25 c HN 0.624 nan 8.230 nan 0.000 0.420 26 Y N 5.280 125.683 120.300 0.171 0.000 2.383 26 Y HA 0.599 5.149 4.550 0.000 0.000 0.344 26 Y C -0.361 175.652 175.900 0.189 0.000 0.986 26 Y CA -0.266 57.969 58.100 0.224 0.000 1.175 26 Y CB 1.046 39.708 38.460 0.336 0.000 1.152 26 Y HN 0.492 nan 8.280 nan 0.000 0.511 27 V N 6.918 126.838 119.914 0.009 0.000 2.378 27 V HA 0.495 4.615 4.120 0.000 0.000 0.288 27 V C -0.079 176.049 176.094 0.057 0.000 1.016 27 V CA -0.374 61.923 62.300 -0.004 0.000 0.840 27 V CB 1.277 33.093 31.823 -0.011 0.000 0.994 27 V HN 0.888 nan 8.190 nan 0.000 0.431 28 T N 1.150 115.697 114.554 -0.011 0.000 2.864 28 T HA 0.628 4.978 4.350 0.000 0.000 0.289 28 T C -0.066 174.719 174.700 0.142 0.000 1.082 28 T CA -0.563 61.546 62.100 0.016 0.000 1.009 28 T CB 1.792 70.487 68.868 -0.287 0.000 1.234 28 T HN 0.352 nan 8.240 nan 0.000 0.526 29 Q N -0.612 119.217 119.800 0.048 0.000 2.494 29 Q HA -0.117 4.223 4.340 0.000 0.000 0.272 29 Q C -0.578 175.499 176.000 0.129 0.000 1.145 29 Q CA 1.099 56.936 55.803 0.057 0.000 0.943 29 Q CB -2.410 26.358 28.738 0.051 0.000 1.338 29 Q HN 0.707 nan 8.270 nan 0.000 0.492 30 F N -2.359 117.634 119.950 0.071 0.000 2.541 30 F HA 0.867 5.394 4.527 0.000 0.000 0.331 30 F C -0.060 175.897 175.800 0.261 0.000 1.057 30 F CA -1.198 56.803 58.000 0.001 0.000 0.975 30 F CB 1.531 40.324 39.000 -0.345 0.000 1.246 30 F HN 0.066 nan 8.300 nan 0.000 0.484 31 H N -0.264 119.028 119.070 0.370 0.000 3.140 31 H HA 0.390 4.946 4.556 0.000 0.000 0.336 31 H C -3.157 172.463 175.328 0.486 0.000 1.142 31 H CA -1.509 54.786 56.048 0.412 0.000 1.308 31 H CB 2.431 32.362 29.762 0.282 0.000 1.970 31 H HN 0.423 nan 8.280 nan 0.000 0.521 32 P HA 0.075 nan 4.420 nan 0.000 0.273 32 P C -2.098 175.163 177.300 -0.064 0.000 1.250 32 P CA -1.200 61.699 63.100 -0.335 0.000 0.793 32 P CB 0.525 32.125 31.700 -0.168 0.000 1.011 33 P HA -0.192 nan 4.420 nan 0.000 0.222 33 P C 0.418 177.728 177.300 0.018 0.000 1.147 33 P CA 1.317 64.091 63.100 -0.542 0.000 0.790 33 P CB -0.337 30.516 31.700 -1.412 0.000 0.780 34 H N 1.104 120.131 119.070 -0.072 0.000 3.046 34 H HA 0.254 4.810 4.556 0.000 0.000 0.303 34 H C -0.522 174.813 175.328 0.012 0.000 1.002 34 H CA 0.424 56.442 56.048 -0.049 0.000 1.460 34 H CB -0.166 29.533 29.762 -0.104 0.000 1.493 34 H HN 0.066 nan 8.280 nan 0.000 0.559 35 I N 4.789 125.013 120.570 -0.576 0.000 2.775 35 I HA 0.156 4.326 4.170 0.000 0.000 0.295 35 I C -1.132 174.719 176.117 -0.444 0.000 1.287 35 I CA -0.623 60.408 61.300 -0.449 0.000 1.029 35 I CB 2.238 39.923 38.000 -0.525 0.000 1.282 35 I HN 0.605 nan 8.210 nan 0.000 0.426 36 E N 7.482 127.491 120.200 -0.317 0.000 2.109 36 E HA 0.510 4.860 4.350 0.000 0.000 0.278 36 E C -1.158 175.345 176.600 -0.161 0.000 0.954 36 E CA -0.458 55.818 56.400 -0.207 0.000 0.779 36 E CB 1.886 31.507 29.700 -0.131 0.000 1.093 36 E HN 0.379 nan 8.360 nan 0.000 0.401 37 I N 2.774 123.262 120.570 -0.137 0.000 2.406 37 I HA 0.259 4.429 4.170 0.000 0.000 0.290 37 I C -0.243 175.824 176.117 -0.084 0.000 0.999 37 I CA -0.571 60.662 61.300 -0.112 0.000 1.124 37 I CB 1.665 39.603 38.000 -0.103 0.000 1.289 37 I HN 0.351 nan 8.210 nan 0.000 0.441 38 Q N 6.150 125.905 119.800 -0.075 0.000 2.356 38 Q HA 0.622 4.962 4.340 0.000 0.000 0.270 38 Q C -1.309 174.654 176.000 -0.061 0.000 1.058 38 Q CA -0.773 54.992 55.803 -0.063 0.000 0.802 38 Q CB 2.847 31.552 28.738 -0.055 0.000 1.303 38 Q HN 0.575 nan 8.270 nan 0.000 0.444 39 M N 3.801 123.369 119.600 -0.053 0.000 2.364 39 M HA 0.524 5.004 4.480 0.000 0.000 0.334 39 M C -1.141 175.150 176.300 -0.014 0.000 1.107 39 M CA -0.627 54.646 55.300 -0.045 0.000 0.988 39 M CB 1.328 33.888 32.600 -0.066 0.000 1.673 39 M HN 0.429 nan 8.290 nan 0.000 0.441 40 L N 2.343 123.572 121.223 0.009 0.000 2.381 40 L HA 0.598 4.938 4.340 0.000 0.000 0.268 40 L C -0.527 176.358 176.870 0.024 0.000 0.997 40 L CA -0.786 54.063 54.840 0.015 0.000 0.818 40 L CB 2.335 44.390 42.059 -0.007 0.000 1.310 40 L HN 0.621 nan 8.230 nan 0.000 0.416 41 K N 2.990 123.366 120.400 -0.040 0.000 2.425 41 K HA 0.299 4.619 4.320 0.000 0.000 0.259 41 K C -0.411 176.092 176.600 -0.162 0.000 0.978 41 K CA -0.471 55.673 56.287 -0.237 0.000 0.883 41 K CB 0.656 33.068 32.500 -0.147 0.000 1.110 41 K HN 0.656 nan 8.250 nan 0.000 0.436 42 N N 3.282 121.876 118.700 -0.177 0.000 2.716 42 N HA -0.237 4.503 4.740 0.000 0.000 0.250 42 N C 0.568 176.069 175.510 -0.015 0.000 1.033 42 N CA 1.489 54.495 53.050 -0.072 0.000 0.727 42 N CB -1.138 37.303 38.487 -0.076 0.000 0.950 42 N HN 1.115 nan 8.380 nan 0.000 0.541 43 G N -1.172 107.636 108.800 0.014 0.000 2.268 43 G HA2 -0.360 3.600 3.960 0.000 0.000 0.240 43 G HA3 -0.360 3.600 3.960 0.000 0.000 0.240 43 G C 0.066 174.971 174.900 0.008 0.000 1.010 43 G CA 0.791 45.907 45.100 0.026 0.000 0.618 43 G HN 0.630 nan 8.290 nan 0.000 0.516 44 K N 1.101 121.499 120.400 -0.005 0.000 2.110 44 K HA 0.533 4.853 4.320 0.000 0.000 0.263 44 K C 0.452 177.050 176.600 -0.005 0.000 0.975 44 K CA -0.751 55.533 56.287 -0.004 0.000 0.895 44 K CB 0.792 33.290 32.500 -0.004 0.000 1.060 44 K HN 0.149 nan 8.250 nan 0.000 0.448 45 K N 4.523 124.920 120.400 -0.005 0.000 2.447 45 K HA 0.042 4.362 4.320 0.000 0.000 0.281 45 K C -0.429 176.170 176.600 -0.001 0.000 1.031 45 K CA -0.074 56.209 56.287 -0.008 0.000 1.019 45 K CB 0.293 32.786 32.500 -0.013 0.000 0.918 45 K HN 0.516 nan 8.250 nan 0.000 0.476 46 I N 8.694 129.266 120.570 0.003 0.000 2.452 46 I HA 0.021 4.191 4.170 0.000 0.000 0.287 46 I C -0.841 175.273 176.117 -0.005 0.000 1.079 46 I CA -1.692 59.616 61.300 0.014 0.000 1.387 46 I CB 0.968 38.984 38.000 0.027 0.000 1.404 46 I HN 0.747 nan 8.210 nan 0.000 0.522 47 P HA -0.227 nan 4.420 nan 0.000 0.202 47 P C 0.373 177.659 177.300 -0.023 0.000 1.121 47 P CA 1.266 64.360 63.100 -0.010 0.000 0.939 47 P CB 0.157 31.855 31.700 -0.002 0.000 0.761 48 K N 0.753 121.137 120.400 -0.025 0.000 2.310 48 K HA 0.337 4.657 4.320 0.000 0.000 0.290 48 K C -1.166 175.388 176.600 -0.076 0.000 1.077 48 K CA -0.237 56.023 56.287 -0.044 0.000 0.922 48 K CB -0.378 32.100 32.500 -0.036 0.000 1.057 48 K HN -0.098 nan 8.250 nan 0.000 0.479 49 V N 5.105 124.961 119.914 -0.097 0.000 2.483 49 V HA 0.245 4.365 4.120 0.000 0.000 0.297 49 V C -0.499 175.484 176.094 -0.184 0.000 1.027 49 V CA -1.000 61.213 62.300 -0.146 0.000 0.855 49 V CB 1.648 33.406 31.823 -0.110 0.000 0.995 49 V HN 0.692 nan 8.190 nan 0.000 0.424 50 E N 3.939 123.938 120.200 -0.334 0.000 2.360 50 E HA 0.376 4.726 4.350 0.000 0.000 0.269 50 E C -0.630 175.859 176.600 -0.185 0.000 1.022 50 E CA -0.252 55.941 56.400 -0.344 0.000 0.887 50 E CB 1.518 30.748 29.700 -0.783 0.000 0.990 50 E HN 0.478 nan 8.360 nan 0.000 0.426 51 M N 1.940 121.501 119.600 -0.065 0.000 2.197 51 M HA 0.122 4.602 4.480 0.000 0.000 0.301 51 M C -0.370 175.956 176.300 0.044 0.000 0.987 51 M CA -0.357 54.943 55.300 0.000 0.000 0.921 51 M CB 1.545 34.136 32.600 -0.016 0.000 1.569 51 M HN 0.435 nan 8.290 nan 0.000 0.431 52 S N 2.039 117.792 115.700 0.087 0.000 2.608 52 S HA 0.396 4.866 4.470 0.000 0.000 0.261 52 S C -0.271 174.358 174.600 0.048 0.000 1.314 52 S CA -0.750 57.501 58.200 0.084 0.000 0.992 52 S CB 0.477 63.748 63.200 0.119 0.000 0.935 52 S HN 0.655 nan 8.310 nan 0.000 0.564 53 D N 1.151 121.569 120.400 0.029 0.000 2.313 53 D HA 0.221 4.861 4.640 0.000 0.000 0.247 53 D C 0.456 176.751 176.300 -0.008 0.000 1.094 53 D CA -0.253 53.755 54.000 0.014 0.000 0.925 53 D CB 0.865 41.674 40.800 0.015 0.000 1.188 53 D HN 0.799 nan 8.370 nan 0.000 0.430 54 M N 0.231 119.842 119.600 0.017 0.000 2.261 54 M HA 0.123 4.603 4.480 0.000 0.000 0.350 54 M C -0.780 175.531 176.300 0.018 0.000 1.343 54 M CA 0.904 56.231 55.300 0.045 0.000 1.003 54 M CB 0.238 32.888 32.600 0.083 0.000 1.848 54 M HN -0.001 nan 8.290 nan 0.000 0.456 55 S N 3.717 119.370 115.700 -0.080 0.000 2.570 55 S HA 0.857 5.327 4.470 0.000 0.000 0.270 55 S C -1.208 173.273 174.600 -0.199 0.000 1.149 55 S CA -0.866 57.182 58.200 -0.252 0.000 0.837 55 S CB 1.561 64.406 63.200 -0.592 0.000 1.124 55 S HN 0.777 nan 8.310 nan 0.000 0.465 56 F N -0.780 119.073 119.950 -0.162 0.000 2.613 56 F HA 0.893 5.420 4.527 0.000 0.000 0.314 56 F C -0.249 175.589 175.800 0.063 0.000 1.075 56 F CA -0.850 57.026 58.000 -0.206 0.000 0.945 56 F CB 0.748 39.284 39.000 -0.773 0.000 1.310 56 F HN 0.411 nan 8.300 nan 0.000 0.467 57 S N 0.683 116.565 115.700 0.303 0.000 2.669 57 S HA 0.228 4.698 4.470 0.000 0.000 0.270 57 S C 0.926 175.528 174.600 0.003 0.000 1.225 57 S CA -0.622 57.630 58.200 0.087 0.000 0.991 57 S CB 1.266 64.454 63.200 -0.020 0.000 0.987 57 S HN 0.823 nan 8.310 nan 0.000 0.552 58 K N 0.728 121.047 120.400 -0.136 0.000 2.520 58 K HA -0.156 4.164 4.320 0.000 0.000 0.197 58 K C 0.269 176.598 176.600 -0.451 0.000 1.043 58 K CA 1.664 57.785 56.287 -0.277 0.000 0.944 58 K CB -0.398 31.971 32.500 -0.219 0.000 0.770 58 K HN 0.609 nan 8.250 nan 0.000 0.480 59 D N -1.215 119.003 120.400 -0.303 0.000 2.395 59 D HA -0.067 4.573 4.640 0.000 0.000 0.213 59 D C -0.094 176.123 176.300 -0.138 0.000 1.110 59 D CA -0.359 53.465 54.000 -0.293 0.000 0.835 59 D CB -0.465 40.273 40.800 -0.104 0.000 0.965 59 D HN 0.542 nan 8.370 nan 0.000 0.505 60 W N 0.228 121.498 121.300 -0.049 0.000 1.277 60 W HA -0.291 4.369 4.660 0.000 0.000 0.236 60 W C 0.541 176.844 176.519 -0.360 0.000 0.973 60 W CA 0.383 57.560 57.345 -0.279 0.000 0.390 60 W CB -2.179 27.116 29.460 -0.275 0.000 1.977 60 W HN 0.165 nan 8.180 nan 0.000 1.223 61 S N 0.987 116.699 115.700 0.020 0.000 2.585 61 S HA 0.583 5.053 4.470 0.000 0.000 0.273 61 S C -0.316 174.175 174.600 -0.182 0.000 1.339 61 S CA -0.461 57.724 58.200 -0.025 0.000 1.028 61 S CB 0.888 64.101 63.200 0.022 0.000 0.906 61 S HN 0.074 nan 8.310 nan 0.000 0.528 62 F N 1.103 120.887 119.950 -0.277 0.000 2.408 62 F HA 0.646 5.173 4.527 0.000 0.000 0.325 62 F C 0.084 175.509 175.800 -0.625 0.000 1.082 62 F CA -0.677 57.044 58.000 -0.465 0.000 1.032 62 F CB 1.096 39.647 39.000 -0.749 0.000 1.259 62 F HN 0.775 nan 8.300 nan 0.000 0.503 63 Y N -0.324 119.874 120.300 -0.170 0.000 2.571 63 Y HA 0.813 5.363 4.550 0.000 0.000 0.341 63 Y C -1.889 174.145 175.900 0.224 0.000 1.076 63 Y CA -1.846 56.263 58.100 0.014 0.000 1.029 63 Y CB 1.151 39.580 38.460 -0.051 0.000 1.308 63 Y HN 0.351 nan 8.280 nan 0.000 0.461 64 I N 3.332 124.132 120.570 0.383 0.000 2.722 64 I HA 0.356 4.526 4.170 0.000 0.000 0.295 64 I C -1.650 174.676 176.117 0.349 0.000 1.161 64 I CA -0.709 60.759 61.300 0.280 0.000 1.032 64 I CB 2.266 40.410 38.000 0.239 0.000 1.244 64 I HN 0.742 nan 8.210 nan 0.000 0.421 65 L N 5.701 127.126 121.223 0.336 0.000 2.305 65 L HA 0.857 5.197 4.340 0.000 0.000 0.284 65 L C -0.422 176.578 176.870 0.216 0.000 1.013 65 L CA -0.052 55.001 54.840 0.355 0.000 0.819 65 L CB 1.352 43.604 42.059 0.322 0.000 1.227 65 L HN 0.692 nan 8.230 nan 0.000 0.417 66 A N 4.848 127.761 122.820 0.156 0.000 2.350 66 A HA 0.841 5.161 4.320 0.000 0.000 0.324 66 A C -1.083 176.537 177.584 0.061 0.000 1.118 66 A CA -0.406 51.672 52.037 0.069 0.000 0.783 66 A CB 0.689 19.691 19.000 0.003 0.000 1.236 66 A HN 0.973 nan 8.150 nan 0.000 0.457 67 H N -0.420 118.595 119.070 -0.091 0.000 2.990 67 H HA 0.853 5.409 4.556 0.000 0.000 0.336 67 H C -1.603 173.649 175.328 -0.128 0.000 1.306 67 H CA -0.183 55.773 56.048 -0.152 0.000 1.118 67 H CB 1.612 31.283 29.762 -0.151 0.000 1.856 67 H HN 0.764 nan 8.280 nan 0.000 0.538 68 T N 0.332 114.811 114.554 -0.125 0.000 2.886 68 T HA 0.171 4.521 4.350 0.000 0.000 0.330 68 T C -1.415 173.279 174.700 -0.009 0.000 1.488 68 T CA -0.748 61.273 62.100 -0.132 0.000 1.054 68 T CB 1.530 70.315 68.868 -0.139 0.000 1.348 68 T HN 0.622 nan 8.240 nan 0.000 0.489 69 E N 2.531 122.752 120.200 0.034 0.000 2.414 69 E HA 0.435 4.785 4.350 0.000 0.000 0.263 69 E C -0.556 176.142 176.600 0.163 0.000 1.000 69 E CA 0.195 56.651 56.400 0.093 0.000 0.914 69 E CB 0.502 30.236 29.700 0.056 0.000 0.948 69 E HN 0.516 nan 8.360 nan 0.000 0.444 70 F N -1.252 118.616 119.950 -0.138 0.000 2.688 70 F HA 0.344 4.871 4.527 0.000 0.000 0.308 70 F C -1.514 174.187 175.800 -0.165 0.000 1.117 70 F CA -0.928 56.958 58.000 -0.190 0.000 0.976 70 F CB 1.328 40.066 39.000 -0.436 0.000 1.291 70 F HN 0.047 nan 8.300 nan 0.000 0.439 71 T N 5.367 119.642 114.554 -0.465 0.000 2.864 71 T HA 0.454 4.804 4.350 0.000 0.000 0.310 71 T C -2.852 171.603 174.700 -0.409 0.000 1.040 71 T CA -1.173 60.628 62.100 -0.498 0.000 0.977 71 T CB 1.342 70.103 68.868 -0.179 0.000 0.976 71 T HN 0.490 nan 8.240 nan 0.000 0.459 72 P HA 0.225 nan 4.420 nan 0.000 0.271 72 P C -0.240 177.112 177.300 0.087 0.000 1.216 72 P CA -0.189 62.869 63.100 -0.070 0.000 0.776 72 P CB 0.671 32.394 31.700 0.039 0.000 0.881 73 T N -1.766 112.919 114.554 0.217 0.000 2.930 73 T HA 0.273 4.623 4.350 0.000 0.000 0.290 73 T C 1.233 176.040 174.700 0.179 0.000 1.052 73 T CA -0.722 61.468 62.100 0.151 0.000 1.017 73 T CB 1.465 70.412 68.868 0.132 0.000 1.137 73 T HN 0.402 nan 8.240 nan 0.000 0.511 74 E N 0.427 120.698 120.200 0.118 0.000 2.268 74 E HA -0.080 4.270 4.350 0.000 0.000 0.195 74 E C 1.395 178.055 176.600 0.101 0.000 0.995 74 E CA 1.014 57.477 56.400 0.104 0.000 0.836 74 E CB -0.748 28.989 29.700 0.063 0.000 0.763 74 E HN 0.639 nan 8.360 nan 0.000 0.491 75 T N 1.055 115.668 114.554 0.098 0.000 2.953 75 T HA -0.023 4.327 4.350 0.000 0.000 0.247 75 T C 0.238 174.987 174.700 0.083 0.000 1.029 75 T CA 0.162 62.306 62.100 0.073 0.000 1.144 75 T CB -0.086 68.811 68.868 0.048 0.000 0.870 75 T HN 0.133 nan 8.240 nan 0.000 0.446 76 D N 3.081 123.544 120.400 0.105 0.000 2.525 76 D HA 0.081 4.721 4.640 0.000 0.000 0.235 76 D C 0.318 176.663 176.300 0.076 0.000 1.137 76 D CA 0.635 54.655 54.000 0.033 0.000 0.868 76 D CB 0.767 41.580 40.800 0.021 0.000 1.180 76 D HN 0.384 nan 8.370 nan 0.000 0.465 77 T N -0.129 114.393 114.554 -0.053 0.000 2.807 77 T HA 0.546 4.896 4.350 0.000 0.000 0.279 77 T C -0.574 174.108 174.700 -0.030 0.000 0.993 77 T CA -0.798 61.364 62.100 0.103 0.000 0.970 77 T CB 0.667 69.591 68.868 0.093 0.000 0.950 77 T HN 0.148 nan 8.240 nan 0.000 0.441 78 Y N 1.097 121.614 120.300 0.363 0.000 2.528 78 Y HA 0.791 5.341 4.550 0.000 0.000 0.335 78 Y C 0.479 176.524 175.900 0.242 0.000 1.093 78 Y CA -0.769 57.468 58.100 0.229 0.000 1.134 78 Y CB 2.135 40.635 38.460 0.066 0.000 1.253 78 Y HN 1.180 nan 8.280 nan 0.000 0.478 79 A N 0.286 123.233 122.820 0.212 0.000 2.608 79 A HA 0.622 4.942 4.320 0.000 0.000 0.292 79 A C -1.950 175.602 177.584 -0.052 0.000 1.066 79 A CA -0.734 51.307 52.037 0.007 0.000 0.676 79 A CB 1.014 19.841 19.000 -0.289 0.000 1.277 79 A HN 0.815 nan 8.150 nan 0.000 0.413 80 c N 0.979 119.520 118.600 -0.099 0.000 2.408 80 c HA 0.841 5.411 4.570 0.000 0.000 0.321 80 c C -0.008 174.015 174.090 -0.111 0.000 1.245 80 c CA -0.446 55.834 56.329 -0.082 0.000 1.523 80 c CB 0.483 42.965 42.510 -0.046 0.000 2.178 80 c HN 0.896 nan 8.230 nan 0.000 0.488 81 R N 4.839 125.282 120.500 -0.096 0.000 2.393 81 R HA 0.749 5.089 4.340 0.000 0.000 0.315 81 R C -1.664 174.587 176.300 -0.082 0.000 0.952 81 R CA -0.320 55.725 56.100 -0.093 0.000 0.842 81 R CB 1.311 31.562 30.300 -0.081 0.000 1.163 81 R HN 0.640 nan 8.270 nan 0.000 0.450 82 V N 4.692 124.557 119.914 -0.081 0.000 2.513 82 V HA 0.388 4.508 4.120 0.000 0.000 0.299 82 V C -0.437 175.614 176.094 -0.070 0.000 1.035 82 V CA -0.734 61.508 62.300 -0.096 0.000 0.889 82 V CB 1.794 33.544 31.823 -0.121 0.000 0.988 82 V HN 0.693 nan 8.190 nan 0.000 0.440 83 K N 4.273 124.629 120.400 -0.074 0.000 2.413 83 K HA 0.507 4.827 4.320 0.000 0.000 0.257 83 K C -1.280 175.315 176.600 -0.009 0.000 0.946 83 K CA -0.561 55.706 56.287 -0.034 0.000 0.823 83 K CB 1.046 33.524 32.500 -0.036 0.000 1.109 83 K HN 0.944 nan 8.250 nan 0.000 0.427 84 H N 3.194 122.214 119.070 -0.084 0.000 2.930 84 H HA 0.128 4.684 4.556 0.000 0.000 0.371 84 H C -0.236 175.095 175.328 0.006 0.000 1.169 84 H CA -0.464 55.542 56.048 -0.070 0.000 1.157 84 H CB 2.124 31.816 29.762 -0.118 0.000 1.789 84 H HN 0.763 nan 8.280 nan 0.000 0.547 85 D N 1.675 121.728 120.400 -0.577 0.000 2.271 85 D HA -0.161 4.479 4.640 0.000 0.000 0.207 85 D C 1.719 177.949 176.300 -0.116 0.000 0.983 85 D CA 1.749 55.571 54.000 -0.298 0.000 0.878 85 D CB 0.155 40.773 40.800 -0.304 0.000 0.920 85 D HN 0.547 nan 8.370 nan 0.000 0.479 86 S N -0.818 114.903 115.700 0.035 0.000 2.562 86 S HA 0.018 4.488 4.470 0.000 0.000 0.221 86 S C 0.887 175.570 174.600 0.138 0.000 0.975 86 S CA -0.071 58.249 58.200 0.200 0.000 0.918 86 S CB 0.010 63.448 63.200 0.397 0.000 0.772 86 S HN 0.073 nan 8.310 nan 0.000 0.531 87 M N 0.883 120.548 119.600 0.108 0.000 2.253 87 M HA 0.595 5.075 4.480 0.000 0.000 0.314 87 M C 1.067 177.388 176.300 0.036 0.000 1.019 87 M CA -0.410 54.931 55.300 0.069 0.000 0.932 87 M CB 2.035 34.676 32.600 0.068 0.000 1.606 87 M HN 0.091 nan 8.290 nan 0.000 0.430 88 A N 2.004 124.841 122.820 0.028 0.000 1.883 88 A HA -0.042 4.278 4.320 0.000 0.000 0.217 88 A C 0.838 178.429 177.584 0.012 0.000 1.186 88 A CA 1.570 53.617 52.037 0.016 0.000 0.624 88 A CB -0.024 18.986 19.000 0.016 0.000 0.822 88 A HN 0.761 nan 8.150 nan 0.000 0.444 89 E N -1.155 119.054 120.200 0.015 0.000 2.281 89 E HA 0.507 4.857 4.350 0.000 0.000 0.262 89 E C -2.865 173.740 176.600 0.008 0.000 0.933 89 E CA -2.438 53.968 56.400 0.010 0.000 0.809 89 E CB 0.657 30.363 29.700 0.010 0.000 1.242 89 E HN 0.036 nan 8.360 nan 0.000 0.418 90 P HA 0.222 nan 4.420 nan 0.000 0.280 90 P C -0.617 176.674 177.300 -0.015 0.000 1.244 90 P CA -0.254 62.839 63.100 -0.011 0.000 0.784 90 P CB 0.694 32.381 31.700 -0.021 0.000 0.913 91 K N 1.511 121.898 120.400 -0.021 0.000 2.143 91 K HA 0.488 4.808 4.320 0.000 0.000 0.272 91 K C -0.738 175.827 176.600 -0.057 0.000 1.001 91 K CA -0.282 55.990 56.287 -0.025 0.000 0.915 91 K CB 0.567 33.059 32.500 -0.013 0.000 1.047 91 K HN 0.332 nan 8.250 nan 0.000 0.458 92 T N 2.839 117.346 114.554 -0.079 0.000 2.809 92 T HA 0.302 4.652 4.350 0.000 0.000 0.284 92 T C -1.481 173.085 174.700 -0.223 0.000 0.992 92 T CA -0.720 61.273 62.100 -0.178 0.000 0.957 92 T CB 1.270 70.005 68.868 -0.222 0.000 0.942 92 T HN 0.434 nan 8.240 nan 0.000 0.439 93 V N 4.553 124.329 119.914 -0.229 0.000 2.540 93 V HA 0.698 4.818 4.120 0.000 0.000 0.302 93 V C -1.601 174.378 176.094 -0.192 0.000 1.035 93 V CA -0.759 61.465 62.300 -0.127 0.000 0.873 93 V CB 0.992 32.821 31.823 0.011 0.000 0.992 93 V HN 0.809 nan 8.190 nan 0.000 0.428 94 Y N 4.230 124.594 120.300 0.106 0.000 2.307 94 Y HA 0.427 4.977 4.550 0.000 0.000 0.324 94 Y C 0.023 176.051 175.900 0.213 0.000 1.238 94 Y CA 0.070 58.259 58.100 0.149 0.000 1.280 94 Y CB 0.991 39.515 38.460 0.107 0.000 1.248 94 Y HN 0.878 nan 8.280 nan 0.000 0.508 95 W N 4.427 125.871 121.300 0.239 0.000 2.266 95 W HA 0.196 4.856 4.660 0.000 0.000 0.317 95 W C -0.726 175.906 176.519 0.187 0.000 1.310 95 W CA -0.770 56.678 57.345 0.172 0.000 1.207 95 W CB 0.521 30.064 29.460 0.138 0.000 1.199 95 W HN 0.400 nan 8.180 nan 0.000 0.544 96 D N 6.201 126.384 120.400 -0.362 0.000 2.453 96 D HA 0.110 4.750 4.640 0.000 0.000 0.238 96 D C 1.408 177.184 176.300 -0.875 0.000 1.088 96 D CA -0.460 53.260 54.000 -0.467 0.000 0.854 96 D CB 0.976 41.682 40.800 -0.157 0.000 1.076 96 D HN 0.702 nan 8.370 nan 0.000 0.533 97 R N 2.355 122.065 120.500 -1.317 0.000 2.211 97 R HA -0.131 4.209 4.340 0.000 0.000 0.240 97 R C 0.138 176.271 176.300 -0.277 0.000 1.144 97 R CA 1.244 56.731 56.100 -1.020 0.000 0.992 97 R CB -0.056 29.743 30.300 -0.835 0.000 0.869 97 R HN 0.124 nan 8.270 nan 0.000 0.462 98 D N -0.166 120.097 120.400 -0.229 0.000 2.328 98 D HA 0.198 4.838 4.640 0.000 0.000 0.226 98 D C 0.159 176.437 176.300 -0.037 0.000 1.066 98 D CA 0.586 54.535 54.000 -0.086 0.000 0.861 98 D CB 0.328 41.081 40.800 -0.078 0.000 0.912 98 D HN 0.253 nan 8.370 nan 0.000 0.521 99 M N 0.000 119.583 119.600 -0.029 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.314 55.300 0.024 0.000 0.988 99 M CB 0.000 32.607 32.600 0.011 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411