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 1hip_1_A DATA FIRST_RESID 1 DATA SEQUENCE SAPANAVAAD NATAIALKYN QDATKSERVA AARPGLPPEE QHCADCQFMQ DATA SEQUENCE ADAAGATDEW KGCQLFPGKL INVNGWCASW TLKAG 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 0.000 174.615 174.600 0.025 0.000 1.055 1 S CA 0.000 58.229 58.200 0.049 0.000 1.107 1 S CB 0.000 63.206 63.200 0.009 0.000 0.593 2 A N 5.449 128.256 122.820 -0.022 0.000 2.363 2 A HA 0.740 5.053 4.320 -0.011 0.000 0.270 2 A C -2.016 175.314 177.584 -0.422 0.000 1.121 2 A CA -1.153 50.710 52.037 -0.290 0.000 0.800 2 A CB -0.391 18.479 19.000 -0.216 0.000 1.052 2 A HN 0.672 nan 8.150 nan 0.000 0.493 3 P HA 0.072 nan 4.420 nan 0.000 0.269 3 P C 0.646 177.743 177.300 -0.339 0.000 1.211 3 P CA 0.543 63.380 63.100 -0.437 0.000 0.781 3 P CB 0.655 32.062 31.700 -0.488 0.000 0.877 4 A N 1.922 124.614 122.820 -0.212 0.000 2.119 4 A HA -0.092 4.221 4.320 -0.011 0.000 0.216 4 A C 1.393 178.886 177.584 -0.151 0.000 1.152 4 A CA 0.743 52.689 52.037 -0.153 0.000 0.708 4 A CB -0.956 17.983 19.000 -0.101 0.000 0.805 4 A HN 0.766 nan 8.150 nan 0.000 0.460 5 N N 0.159 118.754 118.700 -0.175 0.000 2.295 5 N HA 0.337 5.071 4.740 -0.011 0.000 0.221 5 N C 0.274 175.672 175.510 -0.187 0.000 1.129 5 N CA 0.312 53.277 53.050 -0.142 0.000 0.836 5 N CB 0.341 38.765 38.487 -0.104 0.000 1.040 5 N HN 0.298 nan 8.380 nan 0.000 0.494 6 A N 0.944 123.601 122.820 -0.271 0.000 2.354 6 A HA 0.359 4.672 4.320 -0.011 0.000 0.269 6 A C 0.514 177.993 177.584 -0.175 0.000 1.109 6 A CA -0.488 51.356 52.037 -0.322 0.000 0.800 6 A CB 0.836 19.488 19.000 -0.580 0.000 1.045 6 A HN 0.121 nan 8.150 nan 0.000 0.489 7 V N 2.368 122.180 119.914 -0.170 0.000 2.493 7 V HA 0.295 4.408 4.120 -0.011 0.000 0.292 7 V C 1.081 177.155 176.094 -0.034 0.000 1.016 7 V CA 0.457 62.621 62.300 -0.225 0.000 1.097 7 V CB -0.034 31.398 31.823 -0.651 0.000 0.947 7 V HN 1.037 nan 8.190 nan 0.000 0.479 8 A N 4.659 127.470 122.820 -0.015 0.000 2.322 8 A HA 0.691 5.005 4.320 -0.011 0.000 0.269 8 A C 1.427 179.068 177.584 0.095 0.000 1.094 8 A CA 0.143 52.208 52.037 0.047 0.000 0.807 8 A CB 0.805 19.821 19.000 0.027 0.000 1.047 8 A HN 1.190 nan 8.150 nan 0.000 0.487 9 A N 0.997 123.886 122.820 0.115 0.000 1.972 9 A HA -0.099 4.214 4.320 -0.011 0.000 0.219 9 A C 1.303 178.949 177.584 0.104 0.000 1.169 9 A CA 1.890 54.003 52.037 0.128 0.000 0.635 9 A CB -0.483 18.572 19.000 0.091 0.000 0.810 9 A HN 0.880 nan 8.150 nan 0.000 0.446 10 D N -0.493 119.953 120.400 0.076 0.000 2.325 10 D HA -0.018 4.615 4.640 -0.011 0.000 0.234 10 D C 0.148 176.487 176.300 0.064 0.000 1.122 10 D CA -0.409 53.629 54.000 0.064 0.000 0.850 10 D CB -0.751 40.077 40.800 0.046 0.000 0.921 10 D HN 0.255 nan 8.370 nan 0.000 0.513 11 N N 0.664 119.411 118.700 0.077 0.000 2.488 11 N HA 0.160 4.894 4.740 -0.011 0.000 0.274 11 N C 1.159 176.729 175.510 0.100 0.000 1.111 11 N CA 0.308 53.405 53.050 0.078 0.000 0.974 11 N CB 1.679 40.209 38.487 0.072 0.000 1.089 11 N HN 0.044 nan 8.380 nan 0.000 0.465 12 A N 3.682 126.550 122.820 0.079 0.000 1.869 12 A HA -0.217 4.096 4.320 -0.011 0.000 0.218 12 A C 1.992 179.632 177.584 0.093 0.000 1.203 12 A CA 2.528 54.607 52.037 0.071 0.000 0.638 12 A CB -1.255 17.773 19.000 0.046 0.000 0.831 12 A HN 0.799 nan 8.150 nan 0.000 0.450 13 T N 0.175 114.799 114.554 0.117 0.000 2.759 13 T HA -0.037 4.306 4.350 -0.011 0.000 0.269 13 T C 2.140 176.992 174.700 0.253 0.000 1.042 13 T CA 1.697 63.873 62.100 0.126 0.000 1.140 13 T CB -0.478 68.469 68.868 0.132 0.000 0.864 13 T HN 0.656 nan 8.240 nan 0.000 0.455 14 A N 1.110 124.132 122.820 0.337 0.000 1.898 14 A HA 0.020 4.334 4.320 -0.011 0.000 0.216 14 A C 2.268 180.013 177.584 0.268 0.000 1.181 14 A CA 1.069 53.321 52.037 0.358 0.000 0.620 14 A CB -0.663 18.483 19.000 0.243 0.000 0.819 14 A HN 0.544 nan 8.150 nan 0.000 0.442 15 I N -0.388 120.290 120.570 0.180 0.000 2.315 15 I HA -0.220 3.943 4.170 -0.011 0.000 0.248 15 I C 2.900 179.086 176.117 0.115 0.000 1.117 15 I CA 0.949 62.329 61.300 0.134 0.000 1.404 15 I CB -0.379 37.678 38.000 0.095 0.000 1.071 15 I HN 0.351 nan 8.210 nan 0.000 0.419 16 A N 1.011 123.889 122.820 0.098 0.000 1.898 16 A HA -0.077 4.236 4.320 -0.011 0.000 0.216 16 A C 2.250 179.872 177.584 0.063 0.000 1.181 16 A CA 1.186 53.258 52.037 0.059 0.000 0.620 16 A CB -0.646 18.366 19.000 0.021 0.000 0.819 16 A HN 0.382 nan 8.150 nan 0.000 0.442 17 L N -1.567 119.713 121.223 0.095 0.000 2.478 17 L HA -0.055 4.278 4.340 -0.011 0.000 0.223 17 L C 0.914 177.868 176.870 0.139 0.000 1.140 17 L CA 0.699 55.593 54.840 0.090 0.000 0.842 17 L CB -0.094 42.042 42.059 0.129 0.000 0.953 17 L HN 0.270 nan 8.230 nan 0.000 0.452 18 K N -0.876 119.635 120.400 0.185 0.000 3.192 18 K HA -0.237 4.076 4.320 -0.011 0.000 0.278 18 K C -0.216 176.548 176.600 0.273 0.000 1.164 18 K CA 0.850 57.262 56.287 0.209 0.000 0.816 18 K CB -2.935 29.692 32.500 0.210 0.000 1.256 18 K HN 0.527 nan 8.250 nan 0.000 0.497 19 Y N 1.290 121.692 120.300 0.169 0.000 2.309 19 Y HA 0.542 5.087 4.550 -0.009 0.000 0.327 19 Y C 0.228 176.227 175.900 0.165 0.000 1.172 19 Y CA -0.677 57.530 58.100 0.178 0.000 1.280 19 Y CB 0.922 39.479 38.460 0.163 0.000 1.234 19 Y HN 0.319 nan 8.280 nan 0.000 0.512 20 N N 4.941 123.156 118.700 -0.808 0.000 2.310 20 N HA 0.105 4.838 4.740 -0.011 0.000 0.292 20 N C -0.029 174.962 175.510 -0.865 0.000 1.049 20 N CA -0.426 52.253 53.050 -0.619 0.000 0.849 20 N CB 2.097 40.477 38.487 -0.178 0.000 1.532 20 N HN 1.015 nan 8.380 nan 0.000 0.479 21 Q N 0.473 119.948 119.800 -0.541 0.000 2.248 21 Q HA -0.148 4.185 4.340 -0.011 0.000 0.208 21 Q C -0.615 175.290 176.000 -0.159 0.000 0.984 21 Q CA 1.348 57.019 55.803 -0.221 0.000 0.875 21 Q CB 0.204 28.955 28.738 0.022 0.000 0.910 21 Q HN 0.508 nan 8.270 nan 0.000 0.433 22 D N -1.586 118.727 120.400 -0.144 0.000 2.446 22 D HA 0.235 4.868 4.640 -0.011 0.000 0.251 22 D C 0.223 176.473 176.300 -0.083 0.000 1.137 22 D CA 0.029 53.975 54.000 -0.090 0.000 0.890 22 D CB 1.095 41.853 40.800 -0.070 0.000 1.071 22 D HN 0.102 nan 8.370 nan 0.000 0.528 23 A N 2.796 125.592 122.820 -0.041 0.000 2.042 23 A HA -0.220 4.093 4.320 -0.011 0.000 0.222 23 A C 2.006 179.490 177.584 -0.166 0.000 1.167 23 A CA 2.357 54.362 52.037 -0.054 0.000 0.649 23 A CB -0.884 18.130 19.000 0.022 0.000 0.809 23 A HN 0.654 nan 8.150 nan 0.000 0.457 24 T N -2.967 111.507 114.554 -0.133 0.000 3.051 24 T HA -0.020 4.323 4.350 -0.011 0.000 0.269 24 T C 1.296 175.912 174.700 -0.141 0.000 1.127 24 T CA 1.405 63.418 62.100 -0.146 0.000 1.107 24 T CB -0.179 68.623 68.868 -0.109 0.000 0.898 24 T HN 0.498 nan 8.240 nan 0.000 0.517 25 K N 0.855 121.180 120.400 -0.125 0.000 2.358 25 K HA 0.398 4.712 4.320 -0.011 0.000 0.200 25 K C 1.290 177.823 176.600 -0.111 0.000 1.030 25 K CA 0.293 56.518 56.287 -0.104 0.000 1.097 25 K CB 0.570 33.026 32.500 -0.073 0.000 0.862 25 K HN 0.574 nan 8.250 nan 0.000 0.534 26 S N 2.166 117.766 115.700 -0.166 0.000 2.686 26 S HA 0.132 4.595 4.470 -0.011 0.000 0.270 26 S C 0.573 175.008 174.600 -0.276 0.000 1.194 26 S CA -0.514 57.585 58.200 -0.168 0.000 0.990 26 S CB 0.287 63.381 63.200 -0.177 0.000 1.029 26 S HN 0.259 nan 8.310 nan 0.000 0.560 27 E N -0.648 119.395 120.200 -0.261 0.000 2.542 27 E HA 0.189 4.533 4.350 -0.011 0.000 0.224 27 E C 0.572 176.900 176.600 -0.454 0.000 1.110 27 E CA -0.494 55.769 56.400 -0.228 0.000 1.350 27 E CB -0.202 29.473 29.700 -0.042 0.000 1.302 27 E HN 0.715 nan 8.360 nan 0.000 0.435 28 R N -0.445 119.441 120.500 -1.024 0.000 2.148 28 R HA -0.025 4.309 4.340 -0.011 0.000 0.227 28 R C 1.873 177.836 176.300 -0.560 0.000 1.103 28 R CA 0.694 55.923 56.100 -1.450 0.000 0.983 28 R CB -0.600 28.353 30.300 -2.244 0.000 0.874 28 R HN 0.105 nan 8.270 nan 0.000 0.451 29 V N 1.260 120.922 119.914 -0.420 0.000 2.358 29 V HA -0.124 3.990 4.120 -0.011 0.000 0.246 29 V C 2.357 178.367 176.094 -0.141 0.000 1.047 29 V CA 1.971 64.126 62.300 -0.241 0.000 1.035 29 V CB -0.231 31.468 31.823 -0.206 0.000 0.658 29 V HN 0.548 nan 8.190 nan 0.000 0.452 30 A N -0.737 122.010 122.820 -0.123 0.000 2.014 30 A HA 0.083 4.396 4.320 -0.011 0.000 0.218 30 A C 2.287 179.872 177.584 0.001 0.000 1.163 30 A CA 1.654 53.661 52.037 -0.050 0.000 0.652 30 A CB -0.552 18.427 19.000 -0.035 0.000 0.808 30 A HN 0.640 nan 8.150 nan 0.000 0.449 31 A N -0.600 122.235 122.820 0.025 0.000 1.930 31 A HA 0.430 4.744 4.320 -0.011 0.000 0.215 31 A C 1.541 179.192 177.584 0.111 0.000 1.176 31 A CA 1.150 53.268 52.037 0.134 0.000 0.632 31 A CB -1.027 18.176 19.000 0.339 0.000 0.819 31 A HN 2.011 nan 8.150 nan 0.000 0.445 32 A N 0.170 123.021 122.820 0.052 0.000 1.867 32 A HA -0.147 4.166 4.320 -0.011 0.000 0.248 32 A C 0.181 177.828 177.584 0.105 0.000 1.313 32 A CA 0.727 52.787 52.037 0.039 0.000 0.732 32 A CB -1.135 nan 19.000 nan 0.000 1.196 32 A HN 0.498 nan 8.150 nan 0.000 0.275 33 R N 2.690 123.283 120.500 0.155 0.000 2.486 33 R HA 0.583 4.917 4.340 -0.011 0.000 0.286 33 R C -2.040 174.394 176.300 0.223 0.000 0.999 33 R CA -1.575 54.666 56.100 0.236 0.000 0.993 33 R CB 0.654 31.195 30.300 0.401 0.000 1.084 33 R HN 0.636 nan 8.270 nan 0.000 0.487 34 P HA 0.007 nan 4.420 nan 0.000 0.271 34 P C 0.568 178.047 177.300 0.299 0.000 1.238 34 P CA 0.466 63.683 63.100 0.195 0.000 0.794 34 P CB 0.692 32.477 31.700 0.142 0.000 0.959 35 G N -0.047 108.888 108.800 0.225 0.000 4.024 35 G HA2 -0.145 3.808 3.960 -0.011 0.000 0.206 35 G HA3 -0.145 3.808 3.960 -0.011 0.000 0.206 35 G C -0.650 174.390 174.900 0.234 0.000 1.608 35 G CA 0.288 45.550 45.100 0.269 0.000 1.221 35 G HN 0.838 nan 8.290 nan 0.000 0.623 36 L N 2.151 123.524 121.223 0.250 0.000 2.491 36 L HA 0.850 5.183 4.340 -0.011 0.000 0.254 36 L C -2.357 174.516 176.870 0.005 0.000 1.048 36 L CA -1.692 53.222 54.840 0.123 0.000 0.855 36 L CB 1.538 43.697 42.059 0.167 0.000 1.466 36 L HN 0.269 nan 8.230 nan 0.000 0.409 37 P HA 0.151 nan 4.420 nan 0.000 0.265 37 P C -2.385 174.814 177.300 -0.168 0.000 1.187 37 P CA -0.746 62.307 63.100 -0.078 0.000 0.766 37 P CB -0.029 31.632 31.700 -0.065 0.000 0.820 38 P HA -0.203 nan 4.420 nan 0.000 0.215 38 P C 1.184 178.289 177.300 -0.325 0.000 1.157 38 P CA 1.603 64.520 63.100 -0.305 0.000 0.874 38 P CB -0.027 31.510 31.700 -0.272 0.000 0.790 39 E N -0.005 120.050 120.200 -0.241 0.000 2.394 39 E HA -0.187 4.156 4.350 -0.011 0.000 0.202 39 E C 1.324 177.793 176.600 -0.218 0.000 1.029 39 E CA 0.981 57.251 56.400 -0.218 0.000 0.855 39 E CB -0.487 29.120 29.700 -0.155 0.000 0.770 39 E HN 0.563 nan 8.360 nan 0.000 0.527 40 E N -0.441 119.628 120.200 -0.218 0.000 2.562 40 E HA 0.083 4.426 4.350 -0.011 0.000 0.214 40 E C -0.170 176.328 176.600 -0.170 0.000 0.979 40 E CA -0.139 56.147 56.400 -0.190 0.000 1.002 40 E CB 0.517 30.163 29.700 -0.090 0.000 1.048 40 E HN 0.194 nan 8.360 nan 0.000 0.488 41 Q N 0.926 120.552 119.800 -0.291 0.000 2.267 41 Q HA 0.286 4.620 4.340 -0.011 0.000 0.255 41 Q C -0.532 175.564 176.000 0.160 0.000 0.923 41 Q CA 0.034 55.621 55.803 -0.359 0.000 0.925 41 Q CB 0.842 28.996 28.738 -0.973 0.000 1.195 41 Q HN 0.321 nan 8.270 nan 0.000 0.417 42 H N -2.569 116.668 119.070 0.277 0.000 3.024 42 H HA 0.223 4.773 4.556 -0.010 0.000 0.324 42 H C -0.079 175.543 175.328 0.489 0.000 1.347 42 H CA -1.250 55.017 56.048 0.364 0.000 1.182 42 H CB -0.017 29.851 29.762 0.177 0.000 1.889 42 H HN 0.580 nan 8.280 nan 0.000 0.528 43 C N 0.907 120.384 119.300 0.294 0.000 2.392 43 C HA -0.229 4.225 4.460 -0.011 0.000 0.276 43 C C 3.069 178.028 174.990 -0.053 0.000 1.212 43 C CA 1.681 60.797 59.018 0.162 0.000 1.791 43 C CB -1.712 26.132 27.740 0.174 0.000 2.063 43 C HN 0.877 nan 8.230 nan 0.000 0.481 44 A N 1.538 124.124 122.820 -0.391 0.000 1.958 44 A HA -0.214 4.100 4.320 -0.011 0.000 0.221 44 A C 1.261 178.735 177.584 -0.184 0.000 1.178 44 A CA 2.327 54.121 52.037 -0.404 0.000 0.642 44 A CB -0.525 17.974 19.000 -0.834 0.000 0.816 44 A HN 0.764 nan 8.150 nan 0.000 0.453 45 D N -2.142 118.211 120.400 -0.079 0.000 2.892 45 D HA 0.308 4.941 4.640 -0.011 0.000 0.291 45 D C -0.357 175.922 176.300 -0.034 0.000 1.341 45 D CA -0.491 53.559 54.000 0.083 0.000 0.844 45 D CB -0.868 40.114 40.800 0.303 0.000 1.093 45 D HN 0.208 nan 8.370 nan 0.000 0.480 46 C N 0.685 119.895 119.300 -0.150 0.000 2.355 46 C HA 0.377 4.831 4.460 -0.011 0.000 0.332 46 C C 1.731 176.508 174.990 -0.355 0.000 1.255 46 C CA -0.395 58.364 59.018 -0.430 0.000 1.792 46 C CB 1.351 28.941 27.740 -0.251 0.000 2.300 46 C HN 0.368 nan 8.230 nan 0.000 0.515 47 Q N 2.637 122.110 119.800 -0.545 0.000 2.096 47 Q HA -0.090 4.243 4.340 -0.011 0.000 0.204 47 Q C 1.162 176.902 176.000 -0.432 0.000 0.982 47 Q CA 2.291 57.773 55.803 -0.536 0.000 0.850 47 Q CB -0.403 27.876 28.738 -0.765 0.000 0.901 47 Q HN 0.885 nan 8.270 nan 0.000 0.422 48 F N -0.468 119.390 119.950 -0.153 0.000 2.699 48 F HA 0.061 4.580 4.527 -0.014 0.000 0.298 48 F C 1.258 177.025 175.800 -0.055 0.000 1.154 48 F CA 0.193 58.136 58.000 -0.095 0.000 1.457 48 F CB -0.475 38.470 39.000 -0.092 0.000 1.106 48 F HN 0.131 nan 8.300 nan 0.000 0.585 49 M N 1.842 121.483 119.600 0.069 0.000 2.228 49 M HA 0.350 4.823 4.480 -0.011 0.000 0.351 49 M C -0.059 176.263 176.300 0.036 0.000 1.233 49 M CA 0.415 55.749 55.300 0.057 0.000 1.129 49 M CB 0.567 33.177 32.600 0.017 0.000 1.604 49 M HN 0.202 nan 8.290 nan 0.000 0.457 50 Q N 3.516 123.346 119.800 0.050 0.000 2.294 50 Q HA 0.650 4.984 4.340 -0.011 0.000 0.264 50 Q C -0.462 175.561 176.000 0.039 0.000 0.992 50 Q CA -0.221 55.605 55.803 0.037 0.000 0.747 50 Q CB 1.291 30.054 28.738 0.042 0.000 1.262 50 Q HN 0.946 nan 8.270 nan 0.000 0.452 51 A N 1.535 124.373 122.820 0.029 0.000 3.033 51 A HA 0.428 4.741 4.320 -0.011 0.000 0.250 51 A C 0.281 177.883 177.584 0.029 0.000 1.633 51 A CA 0.613 52.670 52.037 0.034 0.000 1.290 51 A CB -0.202 18.814 19.000 0.026 0.000 1.048 51 A HN 0.804 nan 8.150 nan 0.000 0.648 52 D N 0.536 120.954 120.400 0.030 0.000 3.161 52 D HA 0.347 4.980 4.640 -0.011 0.000 0.287 52 D C 1.211 177.527 176.300 0.026 0.000 1.343 52 D CA 0.911 54.925 54.000 0.024 0.000 1.070 52 D CB -0.098 40.714 40.800 0.020 0.000 1.188 52 D HN 0.465 nan 8.370 nan 0.000 0.409 53 A N 0.833 123.671 122.820 0.031 0.000 2.608 53 A HA 0.259 4.572 4.320 -0.011 0.000 0.247 53 A C 0.528 178.127 177.584 0.026 0.000 0.972 53 A CA 0.818 52.873 52.037 0.029 0.000 0.838 53 A CB -0.420 18.605 19.000 0.041 0.000 0.856 53 A HN 0.334 nan 8.150 nan 0.000 0.478 54 A N 2.152 124.981 122.820 0.016 0.000 2.425 54 A HA 0.592 4.906 4.320 -0.011 0.000 0.249 54 A C 1.722 179.311 177.584 0.007 0.000 1.084 54 A CA 0.654 52.698 52.037 0.011 0.000 0.781 54 A CB -0.173 18.829 19.000 0.003 0.000 1.019 54 A HN 2.870 nan 8.150 nan 0.000 0.490 55 G N 0.024 108.830 108.800 0.009 0.000 2.176 55 G HA2 0.153 4.106 3.960 -0.011 0.000 0.253 55 G HA3 0.153 4.106 3.960 -0.011 0.000 0.253 55 G C 0.598 175.514 174.900 0.027 0.000 0.979 55 G CA 0.380 45.482 45.100 0.002 0.000 0.641 55 G HN 2.174 nan 8.290 nan 0.000 0.530 56 A N 0.285 123.134 122.820 0.049 0.000 2.511 56 A HA 0.695 5.009 4.320 -0.011 0.000 0.242 56 A C 0.984 178.630 177.584 0.103 0.000 1.069 56 A CA 1.720 53.812 52.037 0.091 0.000 0.763 56 A CB 0.363 19.410 19.000 0.077 0.000 1.001 56 A HN 1.866 nan 8.150 nan 0.000 0.498 57 T N -1.289 113.363 114.554 0.163 0.000 2.708 57 T HA 0.387 4.730 4.350 -0.011 0.000 0.256 57 T C 0.387 175.160 174.700 0.121 0.000 0.946 57 T CA 0.310 62.501 62.100 0.151 0.000 1.039 57 T CB 0.765 69.770 68.868 0.227 0.000 1.557 57 T HN 0.354 nan 8.240 nan 0.000 0.576 58 D N -0.499 119.961 120.400 0.101 0.000 2.305 58 D HA 0.120 4.754 4.640 -0.011 0.000 0.206 58 D C 1.536 177.847 176.300 0.018 0.000 0.974 58 D CA 0.591 54.624 54.000 0.055 0.000 0.871 58 D CB 0.242 41.068 40.800 0.044 0.000 0.947 58 D HN 0.726 nan 8.370 nan 0.000 0.516 59 E N -1.273 118.934 120.200 0.011 0.000 2.460 59 E HA 0.009 4.352 4.350 -0.011 0.000 0.200 59 E C -0.471 175.906 176.600 -0.373 0.000 1.011 59 E CA -0.087 56.192 56.400 -0.201 0.000 0.912 59 E CB 0.560 30.086 29.700 -0.291 0.000 0.953 59 E HN 0.070 nan 8.360 nan 0.000 0.494 60 W N 1.330 122.649 121.300 0.030 0.000 2.499 60 W HA 0.396 5.049 4.660 -0.013 0.000 0.320 60 W C -0.177 176.352 176.519 0.017 0.000 1.010 60 W CA -0.942 56.419 57.345 0.025 0.000 1.267 60 W CB 1.281 30.751 29.460 0.016 0.000 1.316 60 W HN -0.311 nan 8.180 nan 0.000 0.431 61 K N 1.214 121.751 120.400 0.228 0.000 2.354 61 K HA 0.835 5.149 4.320 -0.011 0.000 0.238 61 K C 0.432 177.112 176.600 0.133 0.000 1.068 61 K CA -0.824 55.549 56.287 0.145 0.000 0.925 61 K CB 0.729 33.282 32.500 0.089 0.000 1.286 61 K HN 0.463 nan 8.250 nan 0.000 0.500 62 G N -0.945 107.911 108.800 0.094 0.000 2.488 62 G HA2 0.475 4.428 3.960 -0.011 0.000 0.318 62 G HA3 0.475 4.428 3.960 -0.011 0.000 0.318 62 G C -1.116 173.842 174.900 0.096 0.000 1.188 62 G CA -0.318 44.831 45.100 0.082 0.000 0.944 62 G HN 0.509 nan 8.290 nan 0.000 0.495 63 C N 0.528 119.898 119.300 0.116 0.000 2.551 63 C HA 0.429 4.882 4.460 -0.011 0.000 0.332 63 C C 1.415 176.464 174.990 0.098 0.000 1.139 63 C CA -0.532 58.574 59.018 0.148 0.000 1.328 63 C CB 0.836 28.730 27.740 0.258 0.000 1.903 63 C HN 0.971 nan 8.230 nan 0.000 0.459 64 Q N 1.909 121.752 119.800 0.071 0.000 2.173 64 Q HA -0.173 4.160 4.340 -0.011 0.000 0.208 64 Q C 1.405 177.326 176.000 -0.132 0.000 0.989 64 Q CA 1.792 57.597 55.803 0.005 0.000 0.872 64 Q CB 0.078 28.868 28.738 0.086 0.000 0.909 64 Q HN 0.835 nan 8.270 nan 0.000 0.420 65 L N -1.231 119.833 121.223 -0.265 0.000 2.591 65 L HA 0.038 4.371 4.340 -0.011 0.000 0.228 65 L C 0.213 176.693 176.870 -0.650 0.000 1.133 65 L CA 0.062 54.596 54.840 -0.508 0.000 0.880 65 L CB 0.202 41.834 42.059 -0.712 0.000 1.033 65 L HN 0.067 nan 8.230 nan 0.000 0.450 66 F N 0.478 120.355 119.950 -0.123 0.000 2.679 66 F HA 0.334 4.858 4.527 -0.005 0.000 0.354 66 F C -2.062 173.694 175.800 -0.075 0.000 1.423 66 F CA -2.899 55.036 58.000 -0.108 0.000 1.141 66 F CB -0.014 38.904 39.000 -0.138 0.000 1.168 66 F HN -0.128 nan 8.300 nan 0.000 0.530 67 P HA 0.111 nan 4.420 nan 0.000 0.263 67 P C 1.075 178.398 177.300 0.039 0.000 1.175 67 P CA 1.425 64.542 63.100 0.029 0.000 0.761 67 P CB 0.902 32.597 31.700 -0.008 0.000 0.794 68 G N 1.954 110.770 108.800 0.026 0.000 2.284 68 G HA2 -0.226 3.727 3.960 -0.011 0.000 0.247 68 G HA3 -0.226 3.727 3.960 -0.011 0.000 0.247 68 G C 0.117 175.019 174.900 0.004 0.000 1.012 68 G CA 0.223 45.330 45.100 0.012 0.000 0.618 68 G HN 0.634 nan 8.290 nan 0.000 0.521 69 K N -0.388 120.025 120.400 0.021 0.000 2.280 69 K HA 0.860 5.173 4.320 -0.011 0.000 0.234 69 K C -0.514 176.075 176.600 -0.018 0.000 1.028 69 K CA -0.898 55.377 56.287 -0.020 0.000 0.882 69 K CB 1.809 34.279 32.500 -0.051 0.000 1.194 69 K HN 0.152 nan 8.250 nan 0.000 0.458 70 L N 1.641 122.830 121.223 -0.056 0.000 2.381 70 L HA 0.513 4.846 4.340 -0.011 0.000 0.268 70 L C -0.638 176.291 176.870 0.099 0.000 0.997 70 L CA -1.171 53.691 54.840 0.035 0.000 0.818 70 L CB 1.563 43.650 42.059 0.046 0.000 1.310 70 L HN 0.564 nan 8.230 nan 0.000 0.416 71 I N -1.291 119.388 120.570 0.180 0.000 2.863 71 I HA 0.493 4.656 4.170 -0.011 0.000 0.311 71 I C -0.149 176.179 176.117 0.350 0.000 1.026 71 I CA -0.649 60.761 61.300 0.185 0.000 1.077 71 I CB 1.002 38.970 38.000 -0.053 0.000 1.262 71 I HN 0.417 nan 8.210 nan 0.000 0.461 72 N N 1.967 120.765 118.700 0.163 0.000 2.458 72 N HA 0.080 4.814 4.740 -0.011 0.000 0.270 72 N C 0.867 176.301 175.510 -0.127 0.000 1.102 72 N CA 0.002 52.802 53.050 -0.416 0.000 0.967 72 N CB 1.794 39.958 38.487 -0.538 0.000 1.078 72 N HN 0.706 nan 8.380 nan 0.000 0.471 73 V N 3.848 123.650 119.914 -0.186 0.000 2.794 73 V HA -0.166 3.948 4.120 -0.011 0.000 0.260 73 V C 1.165 177.237 176.094 -0.038 0.000 1.103 73 V CA 1.466 63.718 62.300 -0.080 0.000 1.125 73 V CB -0.464 31.307 31.823 -0.086 0.000 0.702 73 V HN 0.637 nan 8.190 nan 0.000 0.494 74 N N -0.080 118.598 118.700 -0.035 0.000 2.238 74 N HA 0.173 4.906 4.740 -0.011 0.000 0.222 74 N C 0.484 176.049 175.510 0.093 0.000 1.133 74 N CA 0.629 53.730 53.050 0.086 0.000 0.854 74 N CB 0.850 39.346 38.487 0.015 0.000 1.041 74 N HN 0.523 nan 8.380 nan 0.000 0.510 75 G N -0.551 108.314 108.800 0.109 0.000 2.532 75 G HA2 0.454 4.407 3.960 -0.011 0.000 0.291 75 G HA3 0.454 4.407 3.960 -0.011 0.000 0.291 75 G C -1.309 173.773 174.900 0.303 0.000 1.349 75 G CA -0.343 44.817 45.100 0.099 0.000 1.038 75 G HN 0.257 nan 8.290 nan 0.000 0.518 76 W N -1.369 119.933 121.300 0.002 0.000 3.153 76 W HA 0.451 5.107 4.660 -0.007 0.000 0.316 76 W C -0.951 175.690 176.519 0.203 0.000 1.255 76 W CA -0.986 56.452 57.345 0.155 0.000 1.192 76 W CB 1.046 30.533 29.460 0.046 0.000 1.400 76 W HN 0.889 nan 8.180 nan 0.000 0.568 77 C N 2.549 121.571 119.300 -0.462 0.000 3.170 77 C HA 0.789 5.242 4.460 -0.011 0.000 0.319 77 C C 1.196 175.445 174.990 -1.236 0.000 1.260 77 C CA -0.156 58.621 59.018 -0.401 0.000 1.374 77 C CB 1.196 29.031 27.740 0.158 0.000 1.739 77 C HN 1.461 nan 8.230 nan 0.000 0.479 78 A N 1.383 123.832 122.820 -0.619 0.000 2.194 78 A HA -0.000 4.313 4.320 -0.011 0.000 0.220 78 A C 1.899 179.349 177.584 -0.223 0.000 1.162 78 A CA 2.188 54.004 52.037 -0.369 0.000 0.674 78 A CB -0.620 18.376 19.000 -0.005 0.000 0.789 78 A HN 1.120 nan 8.150 nan 0.000 0.470 79 S N -2.002 113.565 115.700 -0.221 0.000 2.577 79 S HA 0.091 4.555 4.470 -0.011 0.000 0.219 79 S C 0.064 174.720 174.600 0.093 0.000 0.962 79 S CA -0.772 57.395 58.200 -0.055 0.000 0.921 79 S CB -0.287 62.837 63.200 -0.127 0.000 0.789 79 S HN 0.675 nan 8.310 nan 0.000 0.497 80 W N 2.661 123.817 121.300 -0.241 0.000 2.314 80 W HA 0.130 4.784 4.660 -0.009 0.000 0.339 80 W C -0.519 176.028 176.519 0.047 0.000 1.293 80 W CA 0.978 58.264 57.345 -0.100 0.000 1.288 80 W CB 0.357 29.680 29.460 -0.228 0.000 1.186 80 W HN -0.090 nan 8.180 nan 0.000 0.566 81 T N 7.920 122.083 114.554 -0.652 0.000 3.109 81 T HA 0.156 4.499 4.350 -0.011 0.000 0.311 81 T C -0.477 173.510 174.700 -1.188 0.000 1.011 81 T CA -0.828 60.856 62.100 -0.694 0.000 1.026 81 T CB 0.841 69.450 68.868 -0.432 0.000 1.047 81 T HN 0.490 nan 8.240 nan 0.000 0.448 82 L N 3.568 124.110 121.223 -1.136 0.000 2.706 82 L HA 0.033 4.366 4.340 -0.011 0.000 0.282 82 L C 0.848 177.441 176.870 -0.461 0.000 1.219 82 L CA 0.589 54.984 54.840 -0.742 0.000 0.935 82 L CB 0.280 42.221 42.059 -0.196 0.000 1.204 82 L HN 0.588 nan 8.230 nan 0.000 0.491 83 K N 3.838 124.018 120.400 -0.367 0.000 2.412 83 K HA 0.186 4.499 4.320 -0.011 0.000 0.281 83 K C 0.249 176.757 176.600 -0.153 0.000 1.027 83 K CA 0.556 56.693 56.287 -0.251 0.000 0.989 83 K CB 1.178 33.575 32.500 -0.172 0.000 0.935 83 K HN 0.806 nan 8.250 nan 0.000 0.475 84 A N 4.246 126.976 122.820 -0.149 0.000 1.989 84 A HA 0.238 4.551 4.320 -0.011 0.000 0.201 84 A C 1.007 178.542 177.584 -0.082 0.000 1.720 84 A CA 0.602 52.580 52.037 -0.097 0.000 0.956 84 A CB -0.772 18.170 19.000 -0.097 0.000 1.094 84 A HN 0.801 nan 8.150 nan 0.000 0.561 85 G N 0.000 108.741 108.800 -0.099 0.000 5.446 85 G HA2 0.000 3.953 3.960 -0.011 0.000 0.244 85 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 85 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 85 G HN 0.000 nan 8.290 nan 0.000 0.925