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 2qex_1_S DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.614 174.600 0.024 0.000 1.055 1 S CA 0.000 58.179 58.200 -0.036 0.000 1.107 1 S CB 0.000 63.113 63.200 -0.145 0.000 0.593 2 W N 3.003 124.303 121.300 0.001 0.000 2.316 2 W HA 0.573 5.233 4.660 0.000 0.000 0.321 2 W C -0.912 175.607 176.519 0.001 0.000 1.203 2 W CA -0.488 56.859 57.345 0.004 0.000 1.214 2 W CB 0.049 29.513 29.460 0.006 0.000 1.169 2 W HN 0.519 nan 8.180 nan 0.000 0.561 3 D N 2.143 122.698 120.400 0.258 0.000 2.255 3 D HA 0.124 4.764 4.640 0.000 0.000 0.249 3 D C 1.221 177.715 176.300 0.322 0.000 1.078 3 D CA -0.422 53.664 54.000 0.143 0.000 0.896 3 D CB 2.988 43.847 40.800 0.097 0.000 1.194 3 D HN 0.112 nan 8.370 nan 0.000 0.429 4 V N 2.105 122.143 119.914 0.207 0.000 2.244 4 V HA -0.145 3.975 4.120 0.000 0.000 0.244 4 V C 1.291 177.484 176.094 0.165 0.000 1.042 4 V CA 1.080 63.552 62.300 0.286 0.000 1.006 4 V CB -0.167 31.742 31.823 0.143 0.000 0.641 4 V HN 0.503 nan 8.190 nan 0.000 0.446 5 I N 0.474 121.087 120.570 0.073 0.000 2.352 5 I HA 0.125 4.295 4.170 0.000 0.000 0.290 5 I C 1.107 177.295 176.117 0.119 0.000 1.036 5 I CA 0.146 61.471 61.300 0.042 0.000 1.336 5 I CB 1.104 39.068 38.000 -0.059 0.000 1.407 5 I HN 0.153 nan 8.210 nan 0.000 0.497 6 K N 4.523 125.015 120.400 0.153 0.000 2.056 6 K HA 0.109 4.429 4.320 0.000 0.000 0.205 6 K C -0.153 176.641 176.600 0.322 0.000 1.035 6 K CA 0.735 57.154 56.287 0.220 0.000 0.955 6 K CB 0.207 32.857 32.500 0.249 0.000 0.769 6 K HN 0.801 nan 8.250 nan 0.000 0.447 7 H N -2.606 116.593 119.070 0.214 0.000 2.987 7 H HA 0.317 4.873 4.556 0.000 0.000 0.316 7 H C -3.233 172.267 175.328 0.286 0.000 1.380 7 H CA -2.071 54.115 56.048 0.230 0.000 1.160 7 H CB 1.067 30.910 29.762 0.136 0.000 1.865 7 H HN -0.234 nan 8.280 nan 0.000 0.521 8 P HA 0.080 nan 4.420 nan 0.000 0.276 8 P C -0.794 176.466 177.300 -0.067 0.000 1.230 8 P CA -0.065 62.974 63.100 -0.101 0.000 0.776 8 P CB 0.376 32.017 31.700 -0.100 0.000 0.888 9 H N 3.291 122.201 119.070 -0.266 0.000 2.761 9 H HA 0.256 4.812 4.556 0.000 0.000 0.284 9 H C -0.855 174.396 175.328 -0.129 0.000 1.105 9 H CA -0.302 55.655 56.048 -0.152 0.000 1.352 9 H CB 0.562 30.233 29.762 -0.152 0.000 1.423 9 H HN 0.105 nan 8.280 nan 0.000 0.464 10 V N 7.112 126.887 119.914 -0.232 0.000 2.259 10 V HA 0.294 4.414 4.120 0.000 0.000 0.267 10 V C -0.333 175.638 176.094 -0.205 0.000 1.051 10 V CA -0.024 62.170 62.300 -0.177 0.000 0.830 10 V CB 0.784 32.540 31.823 -0.112 0.000 1.080 10 V HN 0.930 nan 8.190 nan 0.000 0.467 11 T N 1.106 115.562 114.554 -0.163 0.000 2.864 11 T HA 0.520 4.870 4.350 0.000 0.000 0.289 11 T C 0.705 175.367 174.700 -0.064 0.000 1.082 11 T CA -0.296 61.735 62.100 -0.115 0.000 1.009 11 T CB 1.833 70.645 68.868 -0.094 0.000 1.234 11 T HN 0.431 nan 8.240 nan 0.000 0.526 12 E N 0.271 120.443 120.200 -0.046 0.000 2.118 12 E HA -0.111 4.239 4.350 0.000 0.000 0.195 12 E C 1.950 178.528 176.600 -0.036 0.000 0.992 12 E CA 1.132 57.507 56.400 -0.042 0.000 0.804 12 E CB -0.061 29.624 29.700 -0.024 0.000 0.741 12 E HN 0.688 nan 8.360 nan 0.000 0.458 13 K N 0.654 121.050 120.400 -0.006 0.000 2.097 13 K HA -0.054 4.266 4.320 0.000 0.000 0.205 13 K C 2.071 178.665 176.600 -0.010 0.000 1.050 13 K CA 1.022 57.313 56.287 0.007 0.000 0.938 13 K CB -0.061 32.458 32.500 0.031 0.000 0.718 13 K HN 0.133 nan 8.250 nan 0.000 0.442 14 A N 0.668 123.486 122.820 -0.004 0.000 2.015 14 A HA -0.095 4.225 4.320 0.000 0.000 0.219 14 A C 1.955 179.486 177.584 -0.088 0.000 1.163 14 A CA 1.035 53.058 52.037 -0.023 0.000 0.646 14 A CB -0.248 18.762 19.000 0.017 0.000 0.806 14 A HN 0.257 nan 8.150 nan 0.000 0.448 15 M N -0.177 119.357 119.600 -0.110 0.000 2.334 15 M HA -0.007 4.473 4.480 0.000 0.000 0.266 15 M C 1.511 177.654 176.300 -0.262 0.000 1.082 15 M CA 0.829 56.030 55.300 -0.166 0.000 1.141 15 M CB -1.461 31.047 32.600 -0.153 0.000 1.380 15 M HN 0.354 nan 8.290 nan 0.000 0.440 16 N N 1.359 119.913 118.700 -0.243 0.000 2.084 16 N HA -0.150 4.590 4.740 0.000 0.000 0.190 16 N C 1.214 176.588 175.510 -0.227 0.000 1.030 16 N CA 1.416 54.250 53.050 -0.359 0.000 0.849 16 N CB -0.415 38.044 38.487 -0.046 0.000 1.012 16 N HN 0.275 nan 8.380 nan 0.000 0.423 17 D N 0.633 120.986 120.400 -0.079 0.000 2.149 17 D HA -0.145 4.495 4.640 0.000 0.000 0.198 17 D C 1.931 178.196 176.300 -0.058 0.000 0.990 17 D CA 0.593 54.580 54.000 -0.022 0.000 0.839 17 D CB -0.198 40.592 40.800 -0.018 0.000 0.948 17 D HN 0.307 nan 8.370 nan 0.000 0.460 18 M N 0.375 119.902 119.600 -0.122 0.000 2.077 18 M HA -0.156 4.324 4.480 0.000 0.000 0.261 18 M C 0.990 177.211 176.300 -0.131 0.000 1.070 18 M CA 1.595 56.822 55.300 -0.122 0.000 1.125 18 M CB 0.183 32.697 32.600 -0.144 0.000 1.339 18 M HN -0.217 nan 8.290 nan 0.000 0.409 19 D N -0.221 120.024 120.400 -0.259 0.000 2.149 19 D HA -0.069 4.571 4.640 0.000 0.000 0.201 19 D C 1.727 177.989 176.300 -0.063 0.000 0.972 19 D CA 1.500 55.337 54.000 -0.271 0.000 0.835 19 D CB -0.265 40.203 40.800 -0.554 0.000 0.966 19 D HN 0.483 nan 8.370 nan 0.000 0.476 20 F N -0.001 119.942 119.950 -0.012 0.000 2.505 20 F HA 0.170 4.697 4.527 0.000 0.000 0.289 20 F C 1.947 177.743 175.800 -0.008 0.000 1.101 20 F CA 0.138 58.132 58.000 -0.009 0.000 1.446 20 F CB 0.353 39.348 39.000 -0.008 0.000 1.123 20 F HN -0.190 nan 8.300 nan 0.000 0.564 21 Q N -0.362 119.530 119.800 0.153 0.000 2.164 21 Q HA 0.097 4.437 4.340 0.000 0.000 0.226 21 Q C -0.325 175.702 176.000 0.044 0.000 0.813 21 Q CA -0.164 55.692 55.803 0.088 0.000 0.978 21 Q CB 0.591 29.376 28.738 0.078 0.000 1.149 21 Q HN 0.149 nan 8.270 nan 0.000 0.489 22 N N 1.794 120.509 118.700 0.025 0.000 2.758 22 N HA -0.156 4.584 4.740 0.000 0.000 0.248 22 N C -1.532 173.976 175.510 -0.003 0.000 1.076 22 N CA 0.876 53.929 53.050 0.006 0.000 0.696 22 N CB -0.616 37.881 38.487 0.017 0.000 0.979 22 N HN 0.195 nan 8.380 nan 0.000 0.550 23 K N 0.203 120.594 120.400 -0.016 0.000 2.259 23 K HA 0.580 4.900 4.320 0.000 0.000 0.252 23 K C -0.347 176.217 176.600 -0.059 0.000 0.936 23 K CA -0.687 55.588 56.287 -0.019 0.000 0.810 23 K CB 1.623 34.118 32.500 -0.008 0.000 1.143 23 K HN 0.054 nan 8.250 nan 0.000 0.427 24 L N 2.810 123.998 121.223 -0.058 0.000 2.322 24 L HA 0.369 4.709 4.340 0.000 0.000 0.281 24 L C -0.394 176.364 176.870 -0.186 0.000 1.014 24 L CA -0.767 53.968 54.840 -0.175 0.000 0.815 24 L CB 1.829 43.781 42.059 -0.178 0.000 1.247 24 L HN 0.473 nan 8.230 nan 0.000 0.421 25 Q N 2.650 122.263 119.800 -0.311 0.000 2.256 25 Q HA 0.608 4.948 4.340 0.000 0.000 0.257 25 Q C -1.493 174.246 176.000 -0.435 0.000 0.936 25 Q CA -0.366 55.307 55.803 -0.215 0.000 0.903 25 Q CB 2.284 30.962 28.738 -0.100 0.000 1.263 25 Q HN 0.354 nan 8.270 nan 0.000 0.440 26 F N 0.032 119.947 119.950 -0.059 0.000 2.588 26 F HA 0.617 5.144 4.527 0.000 0.000 0.314 26 F C -0.396 175.324 175.800 -0.133 0.000 1.069 26 F CA -1.084 56.871 58.000 -0.075 0.000 0.931 26 F CB 1.708 40.681 39.000 -0.044 0.000 1.260 26 F HN 0.500 nan 8.300 nan 0.000 0.465 27 A N 2.305 125.127 122.820 0.002 0.000 2.253 27 A HA 0.721 5.041 4.320 0.000 0.000 0.316 27 A C -0.632 176.949 177.584 -0.005 0.000 1.327 27 A CA -0.493 51.479 52.037 -0.108 0.000 0.917 27 A CB 0.210 18.972 19.000 -0.396 0.000 1.162 27 A HN 0.784 nan 8.150 nan 0.000 0.535 28 V N -0.059 119.867 119.914 0.021 0.000 3.229 28 V HA 0.567 4.687 4.120 0.000 0.000 0.310 28 V C -0.043 176.056 176.094 0.008 0.000 1.206 28 V CA -1.078 61.244 62.300 0.037 0.000 1.051 28 V CB 1.458 33.303 31.823 0.035 0.000 1.183 28 V HN 0.728 nan 8.190 nan 0.000 0.466 29 D N 0.916 121.317 120.400 0.002 0.000 2.351 29 D HA 0.105 4.745 4.640 0.000 0.000 0.251 29 D C 0.217 176.384 176.300 -0.222 0.000 1.137 29 D CA 0.346 54.263 54.000 -0.137 0.000 0.879 29 D CB 1.607 42.274 40.800 -0.222 0.000 1.181 29 D HN 0.898 nan 8.370 nan 0.000 0.448 30 D N 2.275 122.536 120.400 -0.232 0.000 2.390 30 D HA -0.111 4.529 4.640 0.000 0.000 0.235 30 D C 1.092 177.246 176.300 -0.243 0.000 1.040 30 D CA 0.670 54.554 54.000 -0.193 0.000 0.923 30 D CB 0.065 40.782 40.800 -0.137 0.000 0.886 30 D HN 0.289 nan 8.370 nan 0.000 0.532 31 R N -0.144 120.096 120.500 -0.432 0.000 2.282 31 R HA 0.359 4.699 4.340 0.000 0.000 0.195 31 R C 0.519 176.736 176.300 -0.139 0.000 0.909 31 R CA 0.152 56.024 56.100 -0.381 0.000 1.039 31 R CB 0.523 30.394 30.300 -0.714 0.000 1.015 31 R HN 0.136 nan 8.270 nan 0.000 0.513 32 A N 1.910 124.667 122.820 -0.105 0.000 2.409 32 A HA 0.301 4.621 4.320 0.000 0.000 0.262 32 A C 0.468 178.097 177.584 0.076 0.000 1.113 32 A CA -0.314 51.817 52.037 0.157 0.000 0.790 32 A CB 0.416 19.547 19.000 0.220 0.000 1.046 32 A HN 0.291 nan 8.150 nan 0.000 0.496 33 S N 2.246 118.002 115.700 0.094 0.000 2.693 33 S HA 0.336 4.806 4.470 0.000 0.000 0.276 33 S C 0.853 175.478 174.600 0.042 0.000 1.192 33 S CA -0.401 57.830 58.200 0.052 0.000 0.994 33 S CB 0.952 64.183 63.200 0.051 0.000 1.012 33 S HN 0.651 nan 8.310 nan 0.000 0.550 34 K N 0.677 121.093 120.400 0.026 0.000 2.063 34 K HA -0.085 4.235 4.320 0.000 0.000 0.208 34 K C 2.225 178.838 176.600 0.021 0.000 1.048 34 K CA 1.544 57.844 56.287 0.021 0.000 0.928 34 K CB -0.983 31.526 32.500 0.015 0.000 0.713 34 K HN 0.814 nan 8.250 nan 0.000 0.442 35 G N 1.339 110.153 108.800 0.022 0.000 2.422 35 G HA2 -0.251 3.709 3.960 0.000 0.000 0.218 35 G HA3 -0.251 3.709 3.960 0.000 0.000 0.218 35 G C 1.122 176.033 174.900 0.018 0.000 1.146 35 G CA 0.653 45.764 45.100 0.018 0.000 0.769 35 G HN 0.349 nan 8.290 nan 0.000 0.547 36 E N -0.085 120.135 120.200 0.032 0.000 2.274 36 E HA 0.001 4.351 4.350 0.000 0.000 0.194 36 E C 2.583 179.198 176.600 0.026 0.000 0.996 36 E CA 0.354 56.775 56.400 0.035 0.000 0.840 36 E CB 0.113 29.861 29.700 0.080 0.000 0.772 36 E HN 0.342 nan 8.360 nan 0.000 0.491 37 V N 1.290 121.219 119.914 0.024 0.000 2.407 37 V HA -0.179 3.941 4.120 0.000 0.000 0.245 37 V C 2.320 178.397 176.094 -0.028 0.000 1.041 37 V CA 1.657 63.954 62.300 -0.005 0.000 1.040 37 V CB -0.545 31.279 31.823 0.001 0.000 0.671 37 V HN 0.283 nan 8.190 nan 0.000 0.455 38 A N 0.303 123.118 122.820 -0.008 0.000 1.865 38 A HA -0.263 4.057 4.320 0.000 0.000 0.217 38 A C 1.993 179.573 177.584 -0.007 0.000 1.191 38 A CA 2.131 54.166 52.037 -0.004 0.000 0.623 38 A CB -0.767 18.238 19.000 0.007 0.000 0.826 38 A HN 0.523 nan 8.150 nan 0.000 0.444 39 D N 0.190 120.586 120.400 -0.007 0.000 2.103 39 D HA -0.165 4.475 4.640 0.000 0.000 0.190 39 D C 2.250 178.538 176.300 -0.020 0.000 0.997 39 D CA 1.921 55.914 54.000 -0.011 0.000 0.833 39 D CB -0.716 40.075 40.800 -0.016 0.000 0.961 39 D HN 0.430 nan 8.370 nan 0.000 0.447 40 A N 0.668 123.468 122.820 -0.034 0.000 1.948 40 A HA -0.178 4.142 4.320 0.000 0.000 0.220 40 A C 2.593 180.151 177.584 -0.044 0.000 1.177 40 A CA 1.664 53.670 52.037 -0.051 0.000 0.636 40 A CB -0.810 18.155 19.000 -0.060 0.000 0.815 40 A HN 0.174 nan 8.150 nan 0.000 0.449 41 V N 0.053 119.942 119.914 -0.041 0.000 2.295 41 V HA -0.279 3.841 4.120 0.000 0.000 0.246 41 V C 2.377 178.565 176.094 0.157 0.000 1.049 41 V CA 2.296 64.620 62.300 0.039 0.000 1.024 41 V CB -0.915 30.881 31.823 -0.044 0.000 0.648 41 V HN 0.653 nan 8.190 nan 0.000 0.447 42 E N -0.037 120.205 120.200 0.071 0.000 2.110 42 E HA -0.230 4.120 4.350 0.000 0.000 0.193 42 E C 2.152 178.777 176.600 0.042 0.000 0.988 42 E CA 1.375 57.816 56.400 0.069 0.000 0.804 42 E CB -0.126 29.596 29.700 0.035 0.000 0.745 42 E HN 0.705 nan 8.360 nan 0.000 0.458 43 E N 0.285 120.486 120.200 0.001 0.000 2.285 43 E HA -0.083 4.267 4.350 0.000 0.000 0.194 43 E C 1.818 178.363 176.600 -0.090 0.000 0.997 43 E CA 0.422 56.800 56.400 -0.037 0.000 0.845 43 E CB 0.227 29.898 29.700 -0.047 0.000 0.782 43 E HN 0.118 nan 8.360 nan 0.000 0.491 44 Q N -1.014 118.701 119.800 -0.142 0.000 2.356 44 Q HA 0.051 4.391 4.340 0.000 0.000 0.205 44 Q C 0.398 175.977 176.000 -0.701 0.000 0.901 44 Q CA 0.670 56.223 55.803 -0.416 0.000 0.938 44 Q CB 0.661 29.077 28.738 -0.537 0.000 1.081 44 Q HN 0.460 nan 8.270 nan 0.000 0.517 45 Y N -0.959 119.346 120.300 0.008 0.000 2.515 45 Y HA 0.141 4.691 4.550 0.000 0.000 0.267 45 Y C -0.087 175.826 175.900 0.022 0.000 1.058 45 Y CA -0.675 57.443 58.100 0.030 0.000 1.231 45 Y CB 1.026 39.522 38.460 0.059 0.000 1.350 45 Y HN -0.019 nan 8.280 nan 0.000 0.554 46 D N 2.199 122.672 120.400 0.122 0.000 2.956 46 D HA -0.113 4.527 4.640 0.000 0.000 0.240 46 D C -0.869 175.485 176.300 0.090 0.000 1.141 46 D CA 1.035 55.081 54.000 0.077 0.000 0.820 46 D CB -0.592 40.237 40.800 0.048 0.000 0.988 46 D HN 0.230 nan 8.370 nan 0.000 0.417 47 V N -1.318 118.651 119.914 0.092 0.000 3.165 47 V HA 0.759 4.879 4.120 0.000 0.000 0.309 47 V C 0.111 176.238 176.094 0.054 0.000 1.267 47 V CA -0.738 61.606 62.300 0.073 0.000 1.067 47 V CB 2.165 34.037 31.823 0.082 0.000 1.082 47 V HN 0.114 nan 8.190 nan 0.000 0.451 48 T N 1.355 115.933 114.554 0.041 0.000 2.770 48 T HA 0.630 4.980 4.350 0.000 0.000 0.283 48 T C -0.382 174.336 174.700 0.031 0.000 0.988 48 T CA -0.250 61.869 62.100 0.032 0.000 0.957 48 T CB 1.216 70.099 68.868 0.025 0.000 0.930 48 T HN 0.685 nan 8.240 nan 0.000 0.443 49 V N 4.297 124.229 119.914 0.029 0.000 2.465 49 V HA 0.250 4.370 4.120 0.000 0.000 0.279 49 V C 0.919 177.026 176.094 0.022 0.000 1.045 49 V CA -0.330 61.987 62.300 0.028 0.000 0.938 49 V CB 1.451 33.290 31.823 0.027 0.000 0.986 49 V HN 0.839 nan 8.190 nan 0.000 0.467 50 E N 2.530 122.743 120.200 0.022 0.000 2.152 50 E HA 0.125 4.475 4.350 0.000 0.000 0.195 50 E C 0.477 177.087 176.600 0.017 0.000 0.934 50 E CA 0.396 56.807 56.400 0.018 0.000 0.869 50 E CB 0.615 30.326 29.700 0.018 0.000 0.842 50 E HN 0.737 nan 8.360 nan 0.000 0.472 51 Q N 0.322 120.134 119.800 0.019 0.000 2.379 51 Q HA 0.471 4.811 4.340 0.000 0.000 0.278 51 Q C -1.740 174.273 176.000 0.022 0.000 1.068 51 Q CA -0.524 55.290 55.803 0.018 0.000 0.816 51 Q CB 2.540 31.287 28.738 0.016 0.000 1.387 51 Q HN -0.118 nan 8.270 nan 0.000 0.413 52 V N 2.542 122.468 119.914 0.020 0.000 2.735 52 V HA 0.624 4.744 4.120 0.000 0.000 0.310 52 V C -0.737 175.366 176.094 0.016 0.000 1.061 52 V CA -0.906 61.407 62.300 0.023 0.000 0.913 52 V CB 2.119 33.955 31.823 0.022 0.000 1.005 52 V HN 0.784 nan 8.190 nan 0.000 0.428 53 N N 1.586 120.295 118.700 0.015 0.000 2.249 53 N HA 0.652 5.392 4.740 0.000 0.000 0.296 53 N C -0.815 174.695 175.510 -0.000 0.000 1.051 53 N CA -0.381 52.672 53.050 0.005 0.000 0.815 53 N CB 2.944 41.433 38.487 0.003 0.000 1.487 53 N HN 0.903 nan 8.380 nan 0.000 0.475 54 T N -1.410 113.140 114.554 -0.006 0.000 2.924 54 T HA 0.560 4.910 4.350 0.000 0.000 0.291 54 T C -0.567 174.119 174.700 -0.022 0.000 1.045 54 T CA -0.760 61.332 62.100 -0.014 0.000 1.015 54 T CB 2.673 71.535 68.868 -0.010 0.000 1.103 54 T HN 0.496 nan 8.240 nan 0.000 0.496 55 Q N 1.007 120.787 119.800 -0.033 0.000 2.309 55 Q HA 0.315 4.655 4.340 0.000 0.000 0.273 55 Q C -1.628 174.348 176.000 -0.040 0.000 1.040 55 Q CA -0.736 55.045 55.803 -0.036 0.000 0.834 55 Q CB 1.738 30.448 28.738 -0.046 0.000 1.345 55 Q HN 0.667 nan 8.270 nan 0.000 0.414 56 N N 2.792 121.473 118.700 -0.033 0.000 2.767 56 N HA 0.177 4.917 4.740 0.000 0.000 0.238 56 N C -0.964 174.530 175.510 -0.028 0.000 1.083 56 N CA 0.176 53.206 53.050 -0.033 0.000 0.964 56 N CB 1.079 39.548 38.487 -0.030 0.000 1.252 56 N HN 0.582 nan 8.380 nan 0.000 0.512 57 T N 1.873 116.409 114.554 -0.030 0.000 2.855 57 T HA 0.006 4.356 4.350 0.000 0.000 0.322 57 T C 1.796 176.491 174.700 -0.009 0.000 1.088 57 T CA 0.010 62.097 62.100 -0.021 0.000 1.104 57 T CB 0.671 69.526 68.868 -0.022 0.000 0.996 57 T HN 0.232 nan 8.240 nan 0.000 0.549 58 M N 1.896 121.495 119.600 -0.001 0.000 2.704 58 M HA 0.060 4.540 4.480 0.000 0.000 0.215 58 M C 0.153 176.459 176.300 0.010 0.000 1.156 58 M CA 0.574 55.876 55.300 0.003 0.000 1.002 58 M CB -0.832 31.771 32.600 0.005 0.000 1.781 58 M HN 0.443 nan 8.290 nan 0.000 0.486 59 D N -0.417 119.991 120.400 0.014 0.000 2.535 59 D HA 0.299 4.939 4.640 0.000 0.000 0.229 59 D C 1.348 177.659 176.300 0.018 0.000 1.238 59 D CA 0.278 54.292 54.000 0.024 0.000 0.824 59 D CB 0.587 41.414 40.800 0.046 0.000 1.045 59 D HN 0.478 nan 8.370 nan 0.000 0.500 60 G N 1.207 110.009 108.800 0.004 0.000 2.168 60 G HA2 -0.299 3.661 3.960 0.000 0.000 0.263 60 G HA3 -0.299 3.661 3.960 0.000 0.000 0.263 60 G C 0.272 175.164 174.900 -0.012 0.000 0.977 60 G CA 0.482 45.579 45.100 -0.006 0.000 0.659 60 G HN 0.410 nan 8.290 nan 0.000 0.533 61 E N -0.930 119.267 120.200 -0.005 0.000 2.378 61 E HA 0.614 4.964 4.350 0.000 0.000 0.265 61 E C -0.367 176.217 176.600 -0.027 0.000 0.932 61 E CA -1.057 55.337 56.400 -0.010 0.000 0.795 61 E CB 1.650 31.365 29.700 0.025 0.000 1.296 61 E HN 0.139 nan 8.360 nan 0.000 0.438 62 K N 1.611 121.989 120.400 -0.036 0.000 2.185 62 K HA 0.251 4.571 4.320 0.000 0.000 0.269 62 K C -1.030 175.540 176.600 -0.049 0.000 0.987 62 K CA -0.538 55.723 56.287 -0.044 0.000 0.865 62 K CB 1.095 33.566 32.500 -0.048 0.000 1.090 62 K HN 0.306 nan 8.250 nan 0.000 0.450 63 K N 2.832 123.189 120.400 -0.071 0.000 2.213 63 K HA 0.454 4.774 4.320 0.000 0.000 0.270 63 K C -1.528 175.036 176.600 -0.061 0.000 1.002 63 K CA -0.543 55.677 56.287 -0.112 0.000 0.868 63 K CB 1.564 33.939 32.500 -0.209 0.000 1.093 63 K HN 0.616 nan 8.250 nan 0.000 0.454 64 A N 3.803 126.615 122.820 -0.014 0.000 2.318 64 A HA 0.451 4.771 4.320 0.000 0.000 0.317 64 A C -1.019 176.598 177.584 0.056 0.000 1.159 64 A CA -0.765 51.291 52.037 0.031 0.000 0.799 64 A CB 1.390 20.427 19.000 0.062 0.000 1.194 64 A HN 0.497 nan 8.150 nan 0.000 0.479 65 V N 4.328 124.259 119.914 0.029 0.000 2.259 65 V HA 0.185 4.305 4.120 0.000 0.000 0.267 65 V C -0.093 176.032 176.094 0.051 0.000 1.051 65 V CA -0.384 61.932 62.300 0.026 0.000 0.830 65 V CB 0.675 32.496 31.823 -0.004 0.000 1.080 65 V HN 0.607 nan 8.190 nan 0.000 0.467 66 V N 5.022 124.996 119.914 0.100 0.000 2.427 66 V HA 0.345 4.465 4.120 0.000 0.000 0.268 66 V C 0.594 176.725 176.094 0.061 0.000 1.046 66 V CA -0.471 61.886 62.300 0.095 0.000 0.970 66 V CB 0.743 32.661 31.823 0.158 0.000 1.001 66 V HN 0.797 nan 8.190 nan 0.000 0.476 67 R N 5.086 125.610 120.500 0.040 0.000 2.221 67 R HA 0.532 4.872 4.340 0.000 0.000 0.327 67 R C -0.679 175.638 176.300 0.028 0.000 1.033 67 R CA -0.542 55.575 56.100 0.028 0.000 0.887 67 R CB 0.598 30.912 30.300 0.023 0.000 1.057 67 R HN 0.714 nan 8.270 nan 0.000 0.455 68 L N 2.673 123.909 121.223 0.023 0.000 2.439 68 L HA 0.277 4.617 4.340 0.000 0.000 0.261 68 L C 0.865 177.747 176.870 0.020 0.000 1.153 68 L CA -0.507 54.346 54.840 0.022 0.000 0.808 68 L CB 1.476 43.544 42.059 0.016 0.000 1.126 68 L HN 0.762 nan 8.230 nan 0.000 0.460 69 S N -0.272 115.440 115.700 0.021 0.000 2.655 69 S HA 0.124 4.594 4.470 0.000 0.000 0.265 69 S C 0.647 175.258 174.600 0.018 0.000 1.240 69 S CA -0.616 57.596 58.200 0.019 0.000 0.986 69 S CB 0.875 64.086 63.200 0.019 0.000 0.985 69 S HN 0.651 nan 8.310 nan 0.000 0.562 70 E N -0.102 120.108 120.200 0.017 0.000 2.347 70 E HA -0.108 4.242 4.350 0.000 0.000 0.196 70 E C 1.005 177.615 176.600 0.016 0.000 1.008 70 E CA 0.876 57.286 56.400 0.017 0.000 0.852 70 E CB -0.156 29.553 29.700 0.015 0.000 0.783 70 E HN 0.784 nan 8.360 nan 0.000 0.505 71 D N 0.790 121.200 120.400 0.017 0.000 2.178 71 D HA -0.093 4.547 4.640 0.000 0.000 0.202 71 D C 0.242 176.554 176.300 0.019 0.000 0.974 71 D CA 0.867 54.877 54.000 0.017 0.000 0.841 71 D CB 0.285 41.096 40.800 0.018 0.000 0.953 71 D HN 0.026 nan 8.370 nan 0.000 0.478 72 D N -0.466 119.946 120.400 0.020 0.000 2.442 72 D HA 0.204 4.844 4.640 0.000 0.000 0.254 72 D C -0.801 175.509 176.300 0.016 0.000 1.069 72 D CA -0.415 53.598 54.000 0.022 0.000 1.017 72 D CB 1.100 41.915 40.800 0.026 0.000 1.172 72 D HN 0.040 nan 8.370 nan 0.000 0.561 73 D N -0.431 119.977 120.400 0.013 0.000 2.542 73 D HA 0.317 4.957 4.640 0.000 0.000 0.252 73 D C 0.425 176.721 176.300 -0.007 0.000 1.222 73 D CA -0.593 53.410 54.000 0.005 0.000 0.895 73 D CB 1.855 42.660 40.800 0.007 0.000 1.207 73 D HN 0.314 nan 8.370 nan 0.000 0.558 74 A N 3.983 126.792 122.820 -0.018 0.000 1.892 74 A HA -0.265 4.055 4.320 0.000 0.000 0.218 74 A C 1.873 179.424 177.584 -0.055 0.000 1.188 74 A CA 1.666 53.677 52.037 -0.043 0.000 0.631 74 A CB -0.419 18.551 19.000 -0.051 0.000 0.822 74 A HN 0.728 nan 8.150 nan 0.000 0.447 75 Q N -0.616 119.156 119.800 -0.047 0.000 2.135 75 Q HA -0.223 4.117 4.340 0.000 0.000 0.204 75 Q C 1.961 177.941 176.000 -0.033 0.000 0.981 75 Q CA 1.730 57.503 55.803 -0.050 0.000 0.856 75 Q CB -0.236 28.476 28.738 -0.044 0.000 0.902 75 Q HN 0.788 nan 8.270 nan 0.000 0.425 76 E N -0.105 120.085 120.200 -0.017 0.000 2.152 76 E HA -0.123 4.227 4.350 0.000 0.000 0.192 76 E C 2.046 178.651 176.600 0.008 0.000 0.983 76 E CA 1.051 57.450 56.400 -0.001 0.000 0.818 76 E CB 0.169 29.874 29.700 0.008 0.000 0.758 76 E HN 0.145 nan 8.360 nan 0.000 0.467 77 V N 1.456 121.369 119.914 -0.001 0.000 2.239 77 V HA -0.221 3.899 4.120 0.000 0.000 0.242 77 V C 2.386 178.479 176.094 -0.001 0.000 1.038 77 V CA 1.850 64.158 62.300 0.012 0.000 1.002 77 V CB -0.851 30.952 31.823 -0.033 0.000 0.641 77 V HN 0.289 nan 8.190 nan 0.000 0.449 78 A N 0.972 123.756 122.820 -0.060 0.000 1.986 78 A HA -0.221 4.099 4.320 0.000 0.000 0.220 78 A C 2.404 179.974 177.584 -0.024 0.000 1.171 78 A CA 2.314 54.310 52.037 -0.069 0.000 0.640 78 A CB -0.770 18.157 19.000 -0.123 0.000 0.811 78 A HN 0.728 nan 8.150 nan 0.000 0.451 79 S N 0.016 115.705 115.700 -0.017 0.000 2.561 79 S HA -0.097 4.373 4.470 0.000 0.000 0.225 79 S C 1.729 176.338 174.600 0.015 0.000 0.977 79 S CA 0.684 58.880 58.200 -0.006 0.000 0.926 79 S CB -0.360 62.833 63.200 -0.012 0.000 0.769 79 S HN 0.824 nan 8.310 nan 0.000 0.533 80 R N 1.368 121.890 120.500 0.036 0.000 2.254 80 R HA 0.367 4.707 4.340 0.000 0.000 0.195 80 R C 1.043 177.381 176.300 0.063 0.000 0.957 80 R CA 0.420 56.551 56.100 0.051 0.000 1.024 80 R CB -0.584 29.755 30.300 0.066 0.000 0.952 80 R HN 0.665 nan 8.270 nan 0.000 0.484 81 I N 0.000 120.617 120.570 0.078 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.352 61.300 0.087 0.000 0.000 81 I CB 0.000 38.087 38.000 0.146 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000