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 2ibo_1_D DATA FIRST_RESID 2 DATA SEQUENCE KASIALQVLP LVQGIDRIAV IDQVIAYLQT QEVTXVVTPF ETVLEGEFDE DATA SEQUENCE LXRILKEALE VAGQEADNVF ANVKINVGEI LSIDEKLEK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.624 176.600 0.041 0.000 0.988 2 K CA 0.000 56.310 56.287 0.039 0.000 0.838 2 K CB 0.000 32.511 32.500 0.018 0.000 1.064 3 A N 1.051 123.918 122.820 0.078 0.000 2.583 3 A HA 0.885 5.205 4.320 -0.000 0.000 0.289 3 A C -1.459 176.178 177.584 0.089 0.000 1.151 3 A CA -0.685 51.407 52.037 0.092 0.000 0.695 3 A CB 2.223 21.345 19.000 0.203 0.000 1.290 3 A HN 0.375 nan 8.150 nan 0.000 0.419 4 S N -0.272 115.478 115.700 0.085 0.000 2.540 4 S HA 0.728 5.198 4.470 -0.000 0.000 0.275 4 S C -1.449 173.198 174.600 0.077 0.000 1.123 4 S CA -0.473 57.767 58.200 0.066 0.000 0.907 4 S CB 0.712 63.938 63.200 0.042 0.000 1.081 4 S HN 0.593 nan 8.310 nan 0.000 0.476 5 I N 2.504 123.113 120.570 0.065 0.000 2.689 5 I HA 0.731 4.901 4.170 -0.000 0.000 0.299 5 I C -0.121 176.024 176.117 0.046 0.000 1.059 5 I CA -1.006 60.331 61.300 0.061 0.000 1.055 5 I CB 1.512 39.546 38.000 0.057 0.000 1.243 5 I HN 0.756 nan 8.210 nan 0.000 0.425 6 A N 5.481 128.327 122.820 0.044 0.000 2.357 6 A HA 0.739 5.059 4.320 -0.000 0.000 0.295 6 A C -1.416 176.194 177.584 0.043 0.000 1.121 6 A CA -0.435 51.629 52.037 0.044 0.000 0.742 6 A CB 1.293 20.319 19.000 0.044 0.000 1.181 6 A HN 0.558 nan 8.150 nan 0.000 0.454 7 L N 1.616 122.866 121.223 0.045 0.000 2.329 7 L HA 0.696 5.036 4.340 -0.000 0.000 0.279 7 L C -0.240 176.665 176.870 0.058 0.000 1.014 7 L CA 0.005 54.870 54.840 0.042 0.000 0.814 7 L CB 1.785 43.866 42.059 0.037 0.000 1.257 7 L HN 0.763 nan 8.230 nan 0.000 0.424 8 Q N 4.102 123.937 119.800 0.058 0.000 2.295 8 Q HA 0.507 4.847 4.340 -0.000 0.000 0.259 8 Q C -2.080 173.968 176.000 0.081 0.000 0.966 8 Q CA -0.623 55.235 55.803 0.091 0.000 0.763 8 Q CB 1.953 30.773 28.738 0.137 0.000 1.283 8 Q HN 0.565 nan 8.270 nan 0.000 0.445 9 V N 5.745 125.705 119.914 0.077 0.000 2.370 9 V HA 0.382 4.502 4.120 -0.000 0.000 0.279 9 V C -0.159 176.002 176.094 0.111 0.000 1.029 9 V CA -0.455 61.889 62.300 0.073 0.000 0.870 9 V CB 1.331 33.182 31.823 0.046 0.000 0.984 9 V HN 0.733 nan 8.190 nan 0.000 0.451 10 L N 7.544 128.868 121.223 0.169 0.000 2.313 10 L HA 0.360 4.700 4.340 -0.000 0.000 0.273 10 L C -1.858 175.102 176.870 0.150 0.000 1.028 10 L CA -1.432 53.513 54.840 0.175 0.000 0.871 10 L CB 1.953 44.161 42.059 0.248 0.000 1.242 10 L HN 0.453 nan 8.230 nan 0.000 0.434 11 P HA -0.051 nan 4.420 nan 0.000 0.237 11 P C 0.446 177.784 177.300 0.063 0.000 1.178 11 P CA 0.049 63.192 63.100 0.072 0.000 0.766 11 P CB -0.052 31.677 31.700 0.047 0.000 0.876 12 L N -3.912 117.347 121.223 0.060 0.000 3.965 12 L HA -0.166 4.174 4.340 -0.000 0.000 0.476 12 L C -0.378 176.508 176.870 0.027 0.000 1.201 12 L CA 0.307 55.169 54.840 0.036 0.000 0.710 12 L CB -2.748 39.329 42.059 0.031 0.000 1.509 12 L HN -0.081 nan 8.230 nan 0.000 0.815 13 V N 0.469 120.397 119.914 0.024 0.000 3.040 13 V HA 0.481 4.601 4.120 -0.000 0.000 0.312 13 V C 0.421 176.522 176.094 0.013 0.000 1.115 13 V CA -0.629 61.682 62.300 0.018 0.000 0.998 13 V CB 2.166 34.001 31.823 0.019 0.000 1.042 13 V HN 0.570 nan 8.190 nan 0.000 0.433 14 Q N 3.716 123.522 119.800 0.009 0.000 2.413 14 Q HA 0.260 4.600 4.340 -0.000 0.000 0.298 14 Q C 1.137 177.141 176.000 0.006 0.000 1.186 14 Q CA 1.069 56.875 55.803 0.007 0.000 1.014 14 Q CB -0.320 28.421 28.738 0.005 0.000 1.130 14 Q HN 1.230 nan 8.270 nan 0.000 0.410 15 G N 3.324 112.127 108.800 0.005 0.000 2.582 15 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.369 15 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.369 15 G C 0.834 175.736 174.900 0.004 0.000 1.370 15 G CA 0.381 45.483 45.100 0.003 0.000 0.955 15 G HN 0.875 nan 8.290 nan 0.000 0.525 16 I N -0.491 120.080 120.570 0.002 0.000 3.938 16 I HA -0.459 3.711 4.170 -0.000 0.000 0.148 16 I C 2.139 178.259 176.117 0.004 0.000 0.715 16 I CA 3.399 64.700 61.300 0.002 0.000 0.935 16 I CB -0.490 37.511 38.000 0.002 0.000 0.757 16 I HN 0.644 nan 8.210 nan 0.000 0.267 17 D N 0.410 120.814 120.400 0.006 0.000 2.203 17 D HA -0.249 4.391 4.640 -0.000 0.000 0.199 17 D C 2.035 178.341 176.300 0.011 0.000 0.997 17 D CA 2.195 56.200 54.000 0.008 0.000 0.863 17 D CB -0.410 40.395 40.800 0.008 0.000 0.928 17 D HN 0.695 nan 8.370 nan 0.000 0.458 18 R N 1.256 121.763 120.500 0.012 0.000 2.096 18 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 18 R C 2.390 178.698 176.300 0.014 0.000 1.127 18 R CA 1.290 57.400 56.100 0.016 0.000 0.968 18 R CB -1.227 29.084 30.300 0.017 0.000 0.861 18 R HN 0.427 nan 8.270 nan 0.000 0.440 19 I N -2.291 118.284 120.570 0.008 0.000 3.428 19 I HA 0.331 4.501 4.170 -0.000 0.000 0.286 19 I C 1.802 177.924 176.117 0.008 0.000 1.287 19 I CA 0.751 62.054 61.300 0.005 0.000 1.396 19 I CB 0.154 38.152 38.000 -0.002 0.000 1.062 19 I HN 0.202 nan 8.210 nan 0.000 0.471 20 A N 1.401 124.227 122.820 0.010 0.000 1.878 20 A HA -0.032 4.288 4.320 -0.000 0.000 0.213 20 A C 2.372 179.965 177.584 0.015 0.000 1.192 20 A CA 1.323 53.366 52.037 0.011 0.000 0.619 20 A CB -0.966 18.039 19.000 0.009 0.000 0.837 20 A HN 0.351 nan 8.150 nan 0.000 0.446 21 V N -0.069 119.855 119.914 0.016 0.000 2.626 21 V HA -0.155 3.965 4.120 -0.000 0.000 0.252 21 V C 2.038 178.146 176.094 0.024 0.000 1.067 21 V CA 2.001 64.311 62.300 0.018 0.000 1.081 21 V CB -0.452 31.382 31.823 0.018 0.000 0.686 21 V HN 0.512 nan 8.190 nan 0.000 0.468 22 I N 0.136 120.720 120.570 0.024 0.000 2.233 22 I HA -0.104 4.066 4.170 -0.000 0.000 0.243 22 I C 2.319 178.452 176.117 0.028 0.000 1.093 22 I CA 1.696 63.012 61.300 0.028 0.000 1.380 22 I CB -0.480 37.533 38.000 0.022 0.000 1.067 22 I HN 0.274 nan 8.210 nan 0.000 0.413 23 D N 0.519 120.932 120.400 0.021 0.000 2.149 23 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 23 D C 2.255 178.574 176.300 0.032 0.000 0.990 23 D CA 1.005 55.018 54.000 0.021 0.000 0.839 23 D CB -0.233 40.575 40.800 0.014 0.000 0.948 23 D HN 0.295 nan 8.370 nan 0.000 0.460 24 Q N 0.370 120.191 119.800 0.034 0.000 2.002 24 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 24 Q C 2.568 178.615 176.000 0.078 0.000 0.988 24 Q CA 0.778 56.609 55.803 0.046 0.000 0.843 24 Q CB -0.783 27.974 28.738 0.032 0.000 0.908 24 Q HN 0.232 nan 8.270 nan 0.000 0.420 25 V N 1.609 121.567 119.914 0.073 0.000 2.469 25 V HA -0.245 3.875 4.120 -0.000 0.000 0.251 25 V C 2.387 178.555 176.094 0.124 0.000 1.064 25 V CA 1.219 63.586 62.300 0.111 0.000 1.066 25 V CB -0.547 31.320 31.823 0.073 0.000 0.667 25 V HN 0.281 nan 8.190 nan 0.000 0.461 26 I N 0.429 121.041 120.570 0.071 0.000 2.202 26 I HA -0.193 3.977 4.170 -0.000 0.000 0.242 26 I C 2.747 178.881 176.117 0.029 0.000 1.091 26 I CA 1.885 63.210 61.300 0.041 0.000 1.368 26 I CB -1.485 36.529 38.000 0.023 0.000 1.058 26 I HN 0.326 nan 8.210 nan 0.000 0.410 27 A N 0.502 123.348 122.820 0.043 0.000 1.883 27 A HA -0.307 4.013 4.320 -0.000 0.000 0.217 27 A C 2.373 179.973 177.584 0.026 0.000 1.186 27 A CA 1.929 53.984 52.037 0.030 0.000 0.624 27 A CB -1.313 17.712 19.000 0.043 0.000 0.822 27 A HN 0.507 nan 8.150 nan 0.000 0.444 28 Y N 0.159 120.456 120.300 -0.005 0.000 2.097 28 Y HA -0.216 4.334 4.550 0.000 0.000 0.282 28 Y C 1.919 177.815 175.900 -0.007 0.000 1.152 28 Y CA 1.854 59.950 58.100 -0.007 0.000 1.136 28 Y CB -0.575 37.880 38.460 -0.008 0.000 0.975 28 Y HN 0.179 nan 8.280 nan 0.000 0.498 29 L N 0.967 122.021 121.223 -0.281 0.000 2.043 29 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 29 L C 2.490 179.199 176.870 -0.268 0.000 1.075 29 L CA 1.977 56.626 54.840 -0.319 0.000 0.752 29 L CB -1.368 40.651 42.059 -0.066 0.000 0.891 29 L HN 0.398 nan 8.230 nan 0.000 0.432 30 Q N -1.801 117.901 119.800 -0.163 0.000 2.226 30 Q HA -0.187 4.153 4.340 -0.000 0.000 0.204 30 Q C 2.048 177.962 176.000 -0.143 0.000 0.975 30 Q CA 1.758 57.491 55.803 -0.116 0.000 0.866 30 Q CB -0.233 28.466 28.738 -0.065 0.000 0.915 30 Q HN 0.462 nan 8.270 nan 0.000 0.440 31 T N 0.688 115.120 114.554 -0.203 0.000 2.833 31 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 31 T C 0.682 175.262 174.700 -0.199 0.000 1.054 31 T CA 0.689 62.679 62.100 -0.184 0.000 1.135 31 T CB 0.045 68.801 68.868 -0.187 0.000 0.869 31 T HN 0.183 nan 8.240 nan 0.000 0.466 32 Q N 1.469 121.092 119.800 -0.294 0.000 2.417 32 Q HA 0.179 4.519 4.340 -0.000 0.000 0.241 32 Q C 0.104 176.032 176.000 -0.120 0.000 1.008 32 Q CA 0.242 55.921 55.803 -0.207 0.000 0.901 32 Q CB 0.332 28.923 28.738 -0.244 0.000 1.259 32 Q HN 0.469 nan 8.270 nan 0.000 0.489 33 E N 0.496 120.650 120.200 -0.078 0.000 2.341 33 E HA 0.253 4.603 4.350 -0.000 0.000 0.279 33 E C -0.676 175.898 176.600 -0.043 0.000 1.395 33 E CA -0.160 56.209 56.400 -0.052 0.000 1.648 33 E CB 0.581 30.260 29.700 -0.035 0.000 1.524 33 E HN 0.103 nan 8.360 nan 0.000 0.462 34 V N 0.538 120.420 119.914 -0.052 0.000 2.769 34 V HA 0.300 4.420 4.120 -0.000 0.000 0.312 34 V C 0.219 176.294 176.094 -0.030 0.000 1.061 34 V CA -0.450 61.828 62.300 -0.036 0.000 0.931 34 V CB 2.237 34.036 31.823 -0.040 0.000 1.010 34 V HN 0.283 nan 8.190 nan 0.000 0.433 38 V N 3.981 123.902 119.914 0.011 0.000 2.385 38 V HA 0.596 4.716 4.120 -0.000 0.000 0.269 38 V C 0.814 176.919 176.094 0.018 0.000 1.043 38 V CA 0.306 62.615 62.300 0.014 0.000 0.906 38 V CB 1.411 33.238 31.823 0.005 0.000 0.995 38 V HN 1.098 nan 8.190 nan 0.000 0.467 39 T N 2.915 117.488 114.554 0.032 0.000 2.937 39 T HA 0.495 4.845 4.350 -0.000 0.000 0.283 39 T C -1.602 173.117 174.700 0.031 0.000 1.012 39 T CA -2.008 60.117 62.100 0.041 0.000 0.997 39 T CB 1.729 70.637 68.868 0.067 0.000 1.136 39 T HN 0.378 nan 8.240 nan 0.000 0.551 40 P HA 0.013 nan 4.420 nan 0.000 0.217 40 P C 0.513 177.686 177.300 -0.212 0.000 1.148 40 P CA 1.187 64.228 63.100 -0.098 0.000 0.828 40 P CB -0.064 31.580 31.700 -0.094 0.000 0.783 41 F N -1.201 118.761 119.950 0.021 0.000 2.752 41 F HA 0.215 4.742 4.527 -0.000 0.000 0.310 41 F C 1.038 176.857 175.800 0.031 0.000 1.097 41 F CA -0.166 57.850 58.000 0.027 0.000 1.238 41 F CB 0.609 39.625 39.000 0.027 0.000 1.061 41 F HN -0.106 nan 8.300 nan 0.000 0.591 42 E N -1.211 119.105 120.200 0.193 0.000 2.412 42 E HA 0.382 4.732 4.350 -0.000 0.000 0.279 42 E C -1.281 175.367 176.600 0.080 0.000 0.984 42 E CA -0.889 55.587 56.400 0.126 0.000 0.788 42 E CB 1.696 31.469 29.700 0.121 0.000 1.277 42 E HN -0.248 nan 8.360 nan 0.000 0.455 43 T N 1.401 115.991 114.554 0.061 0.000 2.749 43 T HA 0.336 4.686 4.350 -0.000 0.000 0.287 43 T C -0.418 174.307 174.700 0.040 0.000 0.970 43 T CA -0.505 61.620 62.100 0.043 0.000 0.980 43 T CB 0.998 69.887 68.868 0.035 0.000 0.924 43 T HN 0.306 nan 8.240 nan 0.000 0.456 44 V N 6.026 125.961 119.914 0.035 0.000 2.383 44 V HA 0.423 4.543 4.120 -0.000 0.000 0.275 44 V C 0.029 176.137 176.094 0.023 0.000 1.036 44 V CA -0.607 61.712 62.300 0.032 0.000 0.889 44 V CB 0.738 32.580 31.823 0.032 0.000 0.985 44 V HN 0.702 nan 8.190 nan 0.000 0.459 45 L N 4.433 125.671 121.223 0.025 0.000 2.334 45 L HA 0.716 5.056 4.340 -0.000 0.000 0.273 45 L C -0.156 176.728 176.870 0.024 0.000 1.013 45 L CA -0.470 54.380 54.840 0.018 0.000 0.816 45 L CB 2.102 44.170 42.059 0.015 0.000 1.278 45 L HN 0.604 nan 8.230 nan 0.000 0.431 46 E N 0.660 120.871 120.200 0.019 0.000 2.275 46 E HA 0.692 5.042 4.350 -0.000 0.000 0.270 46 E C -0.805 175.809 176.600 0.023 0.000 0.882 46 E CA -0.361 56.054 56.400 0.025 0.000 0.758 46 E CB 2.591 32.303 29.700 0.019 0.000 1.195 46 E HN 0.781 nan 8.360 nan 0.000 0.419 47 G N 2.694 111.516 108.800 0.037 0.000 2.344 47 G HA2 0.001 3.961 3.960 -0.000 0.000 0.282 47 G HA3 0.001 3.961 3.960 -0.000 0.000 0.282 47 G C -1.253 173.683 174.900 0.059 0.000 1.281 47 G CA -0.869 44.252 45.100 0.035 0.000 0.877 47 G HN 0.405 nan 8.290 nan 0.000 0.494 48 E N 0.060 120.292 120.200 0.053 0.000 2.384 48 E HA 0.218 4.568 4.350 -0.000 0.000 0.266 48 E C 0.862 177.535 176.600 0.122 0.000 1.012 48 E CA -0.543 55.906 56.400 0.082 0.000 0.901 48 E CB 1.014 30.746 29.700 0.054 0.000 0.967 48 E HN 0.377 nan 8.360 nan 0.000 0.435 49 F N 3.692 123.644 119.950 0.003 0.000 2.063 49 F HA -0.281 4.246 4.527 0.000 0.000 0.298 49 F C 1.471 177.274 175.800 0.006 0.000 1.109 49 F CA 2.002 60.004 58.000 0.004 0.000 1.212 49 F CB 0.020 39.022 39.000 0.003 0.000 0.973 49 F HN 0.424 nan 8.300 nan 0.000 0.480 50 D N 0.187 120.548 120.400 -0.066 0.000 2.116 50 D HA -0.250 4.390 4.640 -0.000 0.000 0.193 50 D C 2.260 178.465 176.300 -0.158 0.000 0.998 50 D CA 1.897 55.801 54.000 -0.160 0.000 0.836 50 D CB -0.596 40.185 40.800 -0.033 0.000 0.951 50 D HN 0.698 nan 8.370 nan 0.000 0.449 51 E N 0.463 120.616 120.200 -0.079 0.000 2.106 51 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 51 E C 1.138 177.696 176.600 -0.071 0.000 0.984 51 E CA 0.392 56.759 56.400 -0.056 0.000 0.806 51 E CB -0.285 29.402 29.700 -0.022 0.000 0.750 51 E HN 0.217 nan 8.360 nan 0.000 0.458 55 I N 2.223 122.812 120.570 0.031 0.000 2.226 55 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 55 I C 2.345 178.540 176.117 0.131 0.000 1.100 55 I CA 1.101 62.485 61.300 0.139 0.000 1.374 55 I CB -0.178 37.872 38.000 0.083 0.000 1.057 55 I HN 0.232 nan 8.210 nan 0.000 0.413 56 L N 1.384 122.628 121.223 0.035 0.000 2.012 56 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 56 L C 2.482 179.342 176.870 -0.017 0.000 1.073 56 L CA 1.988 56.835 54.840 0.012 0.000 0.748 56 L CB -0.754 41.291 42.059 -0.023 0.000 0.891 56 L HN 0.099 nan 8.230 nan 0.000 0.431 57 K N -1.019 119.356 120.400 -0.041 0.000 2.057 57 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 57 K C 2.138 178.679 176.600 -0.097 0.000 1.049 57 K CA 1.500 57.748 56.287 -0.064 0.000 0.931 57 K CB -0.134 32.328 32.500 -0.064 0.000 0.714 57 K HN 0.323 nan 8.250 nan 0.000 0.440 58 E N 0.362 120.493 120.200 -0.114 0.000 2.047 58 E HA -0.138 4.212 4.350 -0.000 0.000 0.191 58 E C 1.893 178.231 176.600 -0.438 0.000 0.987 58 E CA 1.146 57.371 56.400 -0.293 0.000 0.799 58 E CB -0.220 29.276 29.700 -0.340 0.000 0.752 58 E HN 0.411 nan 8.360 nan 0.000 0.449 59 A N 1.145 123.822 122.820 -0.238 0.000 1.892 59 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 59 A C 2.427 179.948 177.584 -0.105 0.000 1.188 59 A CA 1.428 53.407 52.037 -0.097 0.000 0.631 59 A CB -0.802 18.275 19.000 0.129 0.000 0.822 59 A HN 0.255 nan 8.150 nan 0.000 0.447 60 L N -0.979 120.191 121.223 -0.088 0.000 2.093 60 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 60 L C 2.583 179.398 176.870 -0.091 0.000 1.085 60 L CA 1.472 56.267 54.840 -0.076 0.000 0.755 60 L CB -0.518 41.499 42.059 -0.070 0.000 0.904 60 L HN 0.492 nan 8.230 nan 0.000 0.435 61 E N -0.545 119.580 120.200 -0.125 0.000 2.150 61 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 61 E C 2.260 178.785 176.600 -0.126 0.000 0.985 61 E CA 1.031 57.360 56.400 -0.118 0.000 0.814 61 E CB 0.000 29.621 29.700 -0.132 0.000 0.752 61 E HN 0.268 nan 8.360 nan 0.000 0.466 62 V N 1.519 121.325 119.914 -0.180 0.000 2.261 62 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 62 V C 2.382 178.432 176.094 -0.073 0.000 1.047 62 V CA 1.935 64.146 62.300 -0.148 0.000 1.015 62 V CB -0.742 30.966 31.823 -0.191 0.000 0.642 62 V HN 0.320 nan 8.190 nan 0.000 0.446 63 A N 0.515 123.301 122.820 -0.057 0.000 1.940 63 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 63 A C 2.351 179.922 177.584 -0.021 0.000 1.176 63 A CA 1.967 53.989 52.037 -0.024 0.000 0.631 63 A CB -1.190 17.803 19.000 -0.013 0.000 0.814 63 A HN 0.569 nan 8.150 nan 0.000 0.446 64 G N -1.588 107.192 108.800 -0.034 0.000 2.509 64 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.218 64 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.218 64 G C 1.181 176.068 174.900 -0.023 0.000 1.124 64 G CA 0.805 45.889 45.100 -0.025 0.000 0.776 64 G HN 0.589 nan 8.290 nan 0.000 0.547 65 Q N -0.256 119.526 119.800 -0.030 0.000 2.465 65 Q HA 0.344 4.684 4.340 -0.000 0.000 0.361 65 Q C 0.565 176.555 176.000 -0.017 0.000 0.957 65 Q CA -0.064 55.724 55.803 -0.025 0.000 1.065 65 Q CB 0.247 28.964 28.738 -0.035 0.000 1.274 65 Q HN 0.389 nan 8.270 nan 0.000 0.421 66 E N -1.164 119.031 120.200 -0.010 0.000 2.566 66 E HA 0.310 4.660 4.350 -0.000 0.000 0.193 66 E C -1.293 175.309 176.600 0.003 0.000 0.945 66 E CA 0.406 56.804 56.400 -0.003 0.000 1.449 66 E CB 1.330 31.029 29.700 -0.001 0.000 1.654 66 E HN 0.314 nan 8.360 nan 0.000 0.844 67 A N -0.125 122.697 122.820 0.003 0.000 2.604 67 A HA 0.503 4.823 4.320 -0.000 0.000 0.295 67 A C -0.769 176.820 177.584 0.009 0.000 1.067 67 A CA -0.451 51.591 52.037 0.009 0.000 0.683 67 A CB 1.288 20.298 19.000 0.017 0.000 1.281 67 A HN 0.005 nan 8.150 nan 0.000 0.407 68 D N 0.357 120.764 120.400 0.011 0.000 2.289 68 D HA 0.062 4.702 4.640 -0.000 0.000 0.207 68 D C -0.073 176.238 176.300 0.018 0.000 0.966 68 D CA 1.057 55.064 54.000 0.011 0.000 0.868 68 D CB 0.303 41.109 40.800 0.010 0.000 0.943 68 D HN 0.396 nan 8.370 nan 0.000 0.514 69 N N 0.378 119.095 118.700 0.028 0.000 2.524 69 N HA 0.251 4.991 4.740 -0.000 0.000 0.261 69 N C -1.536 174.011 175.510 0.061 0.000 0.998 69 N CA -0.175 52.901 53.050 0.044 0.000 0.915 69 N CB 2.245 40.759 38.487 0.046 0.000 1.187 69 N HN -0.214 nan 8.380 nan 0.000 0.507 70 V N 3.599 123.550 119.914 0.062 0.000 2.487 70 V HA 0.494 4.614 4.120 -0.000 0.000 0.298 70 V C -0.598 175.557 176.094 0.102 0.000 1.028 70 V CA -0.823 61.519 62.300 0.070 0.000 0.860 70 V CB 1.511 33.347 31.823 0.022 0.000 0.991 70 V HN 0.444 nan 8.190 nan 0.000 0.427 71 F N 3.925 123.882 119.950 0.011 0.000 2.495 71 F HA 0.875 5.402 4.527 -0.000 0.000 0.327 71 F C 0.007 175.818 175.800 0.019 0.000 1.103 71 F CA -0.440 57.568 58.000 0.014 0.000 0.949 71 F CB 1.666 40.676 39.000 0.016 0.000 1.142 71 F HN 0.614 nan 8.300 nan 0.000 0.457 72 A N 4.678 127.008 122.820 -0.816 0.000 2.475 72 A HA 0.581 4.901 4.320 -0.000 0.000 0.301 72 A C -1.662 175.620 177.584 -0.504 0.000 1.059 72 A CA -0.929 50.866 52.037 -0.403 0.000 0.710 72 A CB 1.270 20.139 19.000 -0.217 0.000 1.288 72 A HN 0.873 nan 8.150 nan 0.000 0.408 73 N N 0.013 118.647 118.700 -0.111 0.000 2.400 73 N HA 0.617 5.357 4.740 -0.000 0.000 0.288 73 N C -1.234 174.266 175.510 -0.017 0.000 1.024 73 N CA -0.450 52.595 53.050 -0.009 0.000 0.894 73 N CB 2.078 40.643 38.487 0.130 0.000 1.173 73 N HN 0.384 nan 8.380 nan 0.000 0.487 74 V N 1.890 121.791 119.914 -0.021 0.000 2.789 74 V HA 0.412 4.532 4.120 -0.000 0.000 0.311 74 V C -0.554 175.550 176.094 0.018 0.000 1.073 74 V CA -0.802 61.498 62.300 -0.001 0.000 0.921 74 V CB 2.117 33.930 31.823 -0.016 0.000 1.009 74 V HN 0.581 nan 8.190 nan 0.000 0.426 75 K N 4.117 124.535 120.400 0.030 0.000 2.323 75 K HA 0.744 5.064 4.320 -0.000 0.000 0.259 75 K C -1.371 175.256 176.600 0.046 0.000 0.947 75 K CA -0.464 55.843 56.287 0.033 0.000 0.819 75 K CB 2.197 34.715 32.500 0.030 0.000 1.109 75 K HN 0.543 nan 8.250 nan 0.000 0.429 76 I N 2.201 122.802 120.570 0.051 0.000 2.433 76 I HA 0.297 4.467 4.170 -0.000 0.000 0.292 76 I C -0.437 175.705 176.117 0.042 0.000 1.001 76 I CA -0.788 60.557 61.300 0.076 0.000 1.119 76 I CB 1.622 39.695 38.000 0.122 0.000 1.289 76 I HN 0.524 nan 8.210 nan 0.000 0.438 77 N N 5.602 124.325 118.700 0.040 0.000 2.296 77 N HA 0.564 5.304 4.740 -0.000 0.000 0.294 77 N C -1.861 173.642 175.510 -0.012 0.000 1.033 77 N CA -0.301 52.754 53.050 0.007 0.000 0.839 77 N CB 2.726 41.220 38.487 0.012 0.000 1.395 77 N HN 0.295 nan 8.380 nan 0.000 0.479 78 V N 2.109 121.992 119.914 -0.052 0.000 2.531 78 V HA 0.849 4.969 4.120 -0.000 0.000 0.301 78 V C 0.655 176.715 176.094 -0.057 0.000 1.034 78 V CA 0.006 62.258 62.300 -0.081 0.000 0.865 78 V CB 0.811 32.529 31.823 -0.176 0.000 0.995 78 V HN 1.028 nan 8.190 nan 0.000 0.424 79 G N 4.320 113.096 108.800 -0.039 0.000 2.280 79 G HA2 0.031 3.991 3.960 -0.000 0.000 0.277 79 G HA3 0.031 3.991 3.960 -0.000 0.000 0.277 79 G C -0.234 174.657 174.900 -0.015 0.000 1.288 79 G CA 0.190 45.273 45.100 -0.029 0.000 1.075 79 G HN 0.556 nan 8.290 nan 0.000 0.480 80 E N -1.192 119.001 120.200 -0.012 0.000 2.653 80 E HA 0.152 4.502 4.350 -0.000 0.000 0.218 80 E C 2.051 178.648 176.600 -0.005 0.000 0.911 80 E CA 0.064 56.460 56.400 -0.006 0.000 1.355 80 E CB 0.766 30.463 29.700 -0.005 0.000 1.314 80 E HN 0.354 nan 8.360 nan 0.000 0.686 81 I N 1.658 122.223 120.570 -0.007 0.000 2.143 81 I HA -0.289 3.881 4.170 -0.000 0.000 0.245 81 I C 1.626 177.741 176.117 -0.003 0.000 1.068 81 I CA 1.763 63.059 61.300 -0.006 0.000 1.326 81 I CB 0.009 38.005 38.000 -0.008 0.000 1.028 81 I HN 0.096 nan 8.210 nan 0.000 0.412 82 L N 0.179 121.401 121.223 -0.002 0.000 2.650 82 L HA 0.047 4.387 4.340 -0.000 0.000 0.235 82 L C 1.218 178.090 176.870 0.003 0.000 1.149 82 L CA 0.485 55.326 54.840 0.001 0.000 0.887 82 L CB -0.781 41.279 42.059 0.001 0.000 1.021 82 L HN 0.341 nan 8.230 nan 0.000 0.441 83 S N 1.029 116.730 115.700 0.002 0.000 3.244 83 S HA -0.192 4.278 4.470 -0.000 0.000 0.291 83 S C 1.409 176.013 174.600 0.007 0.000 0.833 83 S CA -0.179 58.023 58.200 0.004 0.000 1.348 83 S CB -0.631 62.571 63.200 0.003 0.000 0.910 83 S HN 0.297 nan 8.310 nan 0.000 0.461 84 I N 1.782 122.357 120.570 0.009 0.000 2.756 84 I HA -0.083 4.087 4.170 -0.000 0.000 0.262 84 I C 2.175 178.300 176.117 0.013 0.000 1.225 84 I CA 1.376 62.684 61.300 0.013 0.000 1.472 84 I CB -1.190 36.820 38.000 0.017 0.000 1.094 84 I HN 0.559 nan 8.210 nan 0.000 0.454 85 D N 1.296 121.702 120.400 0.011 0.000 2.263 85 D HA -0.190 4.450 4.640 -0.000 0.000 0.208 85 D C 1.874 178.179 176.300 0.009 0.000 0.971 85 D CA 0.764 54.770 54.000 0.010 0.000 0.867 85 D CB 0.163 40.968 40.800 0.008 0.000 0.929 85 D HN 0.136 nan 8.370 nan 0.000 0.492 86 E N 0.515 120.720 120.200 0.008 0.000 2.396 86 E HA -0.204 4.146 4.350 -0.000 0.000 0.200 86 E C 1.494 178.100 176.600 0.009 0.000 1.023 86 E CA 0.556 56.961 56.400 0.008 0.000 0.857 86 E CB -0.406 29.299 29.700 0.008 0.000 0.775 86 E HN 0.638 nan 8.360 nan 0.000 0.525 87 K N 1.482 121.889 120.400 0.011 0.000 2.687 87 K HA -0.071 4.249 4.320 -0.000 0.000 0.197 87 K C 1.710 178.316 176.600 0.009 0.000 1.018 87 K CA 0.344 56.638 56.287 0.012 0.000 1.035 87 K CB -0.753 31.755 32.500 0.014 0.000 0.834 87 K HN 0.176 nan 8.250 nan 0.000 0.496 88 L N -1.024 120.203 121.223 0.008 0.000 2.141 88 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 88 L C 0.321 177.195 176.870 0.006 0.000 1.094 88 L CA 0.720 55.563 54.840 0.006 0.000 0.763 88 L CB -0.680 41.382 42.059 0.005 0.000 0.908 88 L HN 0.136 nan 8.230 nan 0.000 0.437 89 E N 2.368 122.573 120.200 0.008 0.000 1.858 89 E HA 0.171 4.521 4.350 -0.000 0.000 0.267 89 E C -0.392 176.214 176.600 0.010 0.000 1.215 89 E CA -0.035 56.370 56.400 0.008 0.000 0.952 89 E CB 0.351 30.057 29.700 0.009 0.000 1.058 89 E HN 0.405 nan 8.360 nan 0.000 0.407 90 K N 0.000 120.405 120.400 0.009 0.000 2.780 90 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 90 K CA 0.000 56.293 56.287 0.010 0.000 0.838 90 K CB 0.000 32.504 32.500 0.007 0.000 1.064 90 K HN 0.000 nan 8.250 nan 0.000 0.543