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 2qm2_1_B DATA FIRST_RESID 8 DATA SEQUENCE KXELQQFLDA LASSPEKIEF ETTXAVIEDN YDFTPAAFTN GNTQNDANEN DATA SEQUENCE NGSCKIFAFG LLNALDKEAT LACFGRFYRE DVLLHPENND HQNIRNFXVT DATA SEQUENCE GWEGIQFETS ALTAK 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.564 176.600 -0.061 0.000 0.988 8 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 8 K CB 0.000 32.488 32.500 -0.021 0.000 1.064 11 L N 2.221 123.482 121.223 0.064 0.000 2.012 11 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 11 L C 2.289 179.287 176.870 0.212 0.000 1.073 11 L CA 2.654 57.583 54.840 0.148 0.000 0.748 11 L CB -0.675 41.442 42.059 0.097 0.000 0.891 11 L HN 0.779 nan 8.230 nan 0.000 0.431 12 Q N -0.775 119.101 119.800 0.127 0.000 2.123 12 Q HA -0.216 4.123 4.340 -0.001 0.000 0.199 12 Q C 2.271 178.336 176.000 0.109 0.000 0.966 12 Q CA 1.891 57.758 55.803 0.106 0.000 0.845 12 Q CB -0.264 28.508 28.738 0.056 0.000 0.907 12 Q HN 0.685 nan 8.270 nan 0.000 0.439 13 Q N -1.039 118.825 119.800 0.107 0.000 2.050 13 Q HA -0.199 4.141 4.340 -0.001 0.000 0.202 13 Q C 1.903 177.978 176.000 0.124 0.000 0.980 13 Q CA 1.663 57.520 55.803 0.091 0.000 0.840 13 Q CB -0.435 28.349 28.738 0.077 0.000 0.898 13 Q HN 0.485 nan 8.270 nan 0.000 0.424 14 F N 0.892 120.868 119.950 0.042 0.000 2.091 14 F HA -0.260 4.266 4.527 -0.001 0.000 0.299 14 F C 1.735 177.584 175.800 0.082 0.000 1.103 14 F CA 1.667 59.700 58.000 0.055 0.000 1.228 14 F CB -0.102 38.937 39.000 0.065 0.000 0.984 14 F HN 0.097 nan 8.300 nan 0.000 0.477 15 L N -0.232 121.117 121.223 0.209 0.000 2.093 15 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 15 L C 2.018 178.872 176.870 -0.027 0.000 1.085 15 L CA 1.292 56.190 54.840 0.098 0.000 0.755 15 L CB -0.781 41.376 42.059 0.164 0.000 0.904 15 L HN 0.096 nan 8.230 nan 0.000 0.435 16 D N 0.212 120.607 120.400 -0.008 0.000 2.097 16 D HA -0.124 4.516 4.640 -0.001 0.000 0.197 16 D C 2.275 178.538 176.300 -0.062 0.000 0.984 16 D CA 1.429 55.416 54.000 -0.022 0.000 0.826 16 D CB -0.110 40.690 40.800 0.001 0.000 0.973 16 D HN 0.263 nan 8.370 nan 0.000 0.460 17 A N 1.119 123.881 122.820 -0.096 0.000 1.883 17 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 17 A C 2.213 179.683 177.584 -0.191 0.000 1.186 17 A CA 0.924 52.882 52.037 -0.131 0.000 0.624 17 A CB -0.898 18.018 19.000 -0.140 0.000 0.822 17 A HN 0.273 nan 8.150 nan 0.000 0.444 18 L N -0.754 120.269 121.223 -0.334 0.000 2.042 18 L HA -0.233 4.107 4.340 -0.001 0.000 0.210 18 L C 2.813 179.615 176.870 -0.114 0.000 1.076 18 L CA 1.944 56.609 54.840 -0.291 0.000 0.749 18 L CB -0.651 41.176 42.059 -0.387 0.000 0.893 18 L HN 0.460 nan 8.230 nan 0.000 0.432 19 A N -1.619 121.153 122.820 -0.079 0.000 1.929 19 A HA -0.147 4.172 4.320 -0.001 0.000 0.216 19 A C 2.406 179.977 177.584 -0.023 0.000 1.176 19 A CA 1.718 53.737 52.037 -0.030 0.000 0.628 19 A CB -0.402 18.588 19.000 -0.017 0.000 0.816 19 A HN 0.471 nan 8.150 nan 0.000 0.444 20 S N -0.449 115.231 115.700 -0.034 0.000 2.348 20 S HA 0.026 4.496 4.470 -0.001 0.000 0.219 20 S C 0.726 175.316 174.600 -0.018 0.000 1.033 20 S CA 1.225 59.412 58.200 -0.022 0.000 0.974 20 S CB 0.008 63.194 63.200 -0.025 0.000 0.868 20 S HN 0.495 nan 8.310 nan 0.000 0.459 21 S N 0.988 116.670 115.700 -0.030 0.000 2.407 21 S HA 0.269 4.739 4.470 -0.001 0.000 0.166 21 S C -2.335 172.252 174.600 -0.022 0.000 1.445 21 S CA -0.817 57.371 58.200 -0.019 0.000 1.260 21 S CB 1.384 64.573 63.200 -0.019 0.000 1.401 21 S HN 0.255 nan 8.310 nan 0.000 0.379 22 P HA -0.210 nan 4.420 nan 0.000 0.215 22 P C 1.680 179.007 177.300 0.045 0.000 1.153 22 P CA 1.300 64.406 63.100 0.009 0.000 0.853 22 P CB 0.067 31.793 31.700 0.044 0.000 0.788 23 E N 1.363 121.594 120.200 0.052 0.000 2.333 23 E HA -0.211 4.139 4.350 -0.001 0.000 0.200 23 E C 1.251 177.875 176.600 0.040 0.000 1.010 23 E CA 1.329 57.763 56.400 0.058 0.000 0.841 23 E CB -0.509 29.215 29.700 0.040 0.000 0.757 23 E HN 0.316 nan 8.360 nan 0.000 0.508 24 K N 0.676 121.089 120.400 0.022 0.000 2.354 24 K HA 0.164 4.484 4.320 -0.001 0.000 0.194 24 K C 1.283 177.893 176.600 0.018 0.000 1.038 24 K CA -0.135 56.160 56.287 0.014 0.000 1.052 24 K CB 0.384 32.884 32.500 0.001 0.000 0.861 24 K HN 0.214 nan 8.250 nan 0.000 0.535 25 I N 0.674 121.255 120.570 0.018 0.000 2.720 25 I HA 0.203 4.372 4.170 -0.001 0.000 0.287 25 I C -0.537 175.630 176.117 0.084 0.000 1.090 25 I CA 0.256 61.580 61.300 0.041 0.000 1.384 25 I CB 0.880 38.874 38.000 -0.009 0.000 1.420 25 I HN -0.069 nan 8.210 nan 0.000 0.575 26 E N 4.353 124.614 120.200 0.101 0.000 2.288 26 E HA 0.179 4.528 4.350 -0.001 0.000 0.268 26 E C -0.006 176.674 176.600 0.133 0.000 0.885 26 E CA -0.550 55.908 56.400 0.097 0.000 0.767 26 E CB 2.007 31.743 29.700 0.060 0.000 1.220 26 E HN 0.698 nan 8.360 nan 0.000 0.427 27 F N 3.212 123.172 119.950 0.016 0.000 2.120 27 F HA -0.265 4.262 4.527 -0.000 0.000 0.300 27 F C 2.039 177.844 175.800 0.009 0.000 1.095 27 F CA 2.515 60.546 58.000 0.051 0.000 1.249 27 F CB 0.239 39.358 39.000 0.197 0.000 0.995 27 F HN 0.612 nan 8.300 nan 0.000 0.480 28 E N -1.204 119.048 120.200 0.087 0.000 2.118 28 E HA -0.271 4.079 4.350 -0.001 0.000 0.195 28 E C 2.121 178.640 176.600 -0.135 0.000 0.992 28 E CA 1.734 58.122 56.400 -0.021 0.000 0.804 28 E CB -1.100 28.638 29.700 0.063 0.000 0.741 28 E HN 0.448 nan 8.360 nan 0.000 0.458 29 T N -0.039 114.473 114.554 -0.071 0.000 2.942 29 T HA -0.042 4.307 4.350 -0.001 0.000 0.265 29 T C 1.008 175.556 174.700 -0.252 0.000 1.062 29 T CA 1.148 63.216 62.100 -0.053 0.000 1.139 29 T CB -0.535 68.395 68.868 0.104 0.000 0.883 29 T HN 0.228 nan 8.240 nan 0.000 0.468 33 V N 1.764 121.429 119.914 -0.415 0.000 2.324 33 V HA -0.281 3.839 4.120 -0.001 0.000 0.250 33 V C 2.374 178.291 176.094 -0.296 0.000 1.060 33 V CA 2.429 64.470 62.300 -0.431 0.000 1.042 33 V CB -0.949 30.342 31.823 -0.887 0.000 0.650 33 V HN 0.588 nan 8.190 nan 0.000 0.450 34 I N -0.227 120.089 120.570 -0.424 0.000 2.252 34 I HA -0.220 3.949 4.170 -0.001 0.000 0.245 34 I C 2.653 178.900 176.117 0.217 0.000 1.102 34 I CA 1.772 62.961 61.300 -0.184 0.000 1.385 34 I CB -0.348 37.292 38.000 -0.599 0.000 1.064 34 I HN 0.376 nan 8.210 nan 0.000 0.414 35 E N 0.798 121.110 120.200 0.188 0.000 2.153 35 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 35 E C 1.176 177.905 176.600 0.216 0.000 0.988 35 E CA 1.178 57.993 56.400 0.692 0.000 0.811 35 E CB 0.156 30.119 29.700 0.437 0.000 0.746 35 E HN 0.379 nan 8.360 nan 0.000 0.466 36 D N -0.403 120.033 120.400 0.061 0.000 2.349 36 D HA 0.010 4.649 4.640 -0.001 0.000 0.224 36 D C 0.698 176.957 176.300 -0.068 0.000 1.029 36 D CA 0.368 54.354 54.000 -0.024 0.000 0.879 36 D CB 0.224 40.992 40.800 -0.052 0.000 0.906 36 D HN 0.162 nan 8.370 nan 0.000 0.528 37 N N -1.049 117.608 118.700 -0.072 0.000 2.129 37 N HA 0.007 4.746 4.740 -0.001 0.000 0.222 37 N C -0.584 174.627 175.510 -0.498 0.000 1.303 37 N CA 0.001 52.868 53.050 -0.304 0.000 0.897 37 N CB 1.407 39.651 38.487 -0.404 0.000 1.093 37 N HN 0.124 nan 8.380 nan 0.000 0.501 38 Y N 0.705 121.077 120.300 0.121 0.000 2.536 38 Y HA 0.364 4.913 4.550 -0.001 0.000 0.347 38 Y C -0.388 175.556 175.900 0.074 0.000 1.000 38 Y CA -1.069 57.122 58.100 0.151 0.000 1.051 38 Y CB 1.455 40.055 38.460 0.233 0.000 1.259 38 Y HN -0.242 nan 8.280 nan 0.000 0.468 39 D N 2.350 122.864 120.400 0.191 0.000 2.274 39 D HA 0.247 4.886 4.640 -0.001 0.000 0.239 39 D C -0.871 175.548 176.300 0.199 0.000 1.104 39 D CA -0.099 53.895 54.000 -0.010 0.000 0.840 39 D CB 0.834 41.615 40.800 -0.032 0.000 1.100 39 D HN 0.142 nan 8.370 nan 0.000 0.477 40 F N 0.691 120.665 119.950 0.039 0.000 2.375 40 F HA 0.393 4.919 4.527 -0.001 0.000 0.333 40 F C 1.158 176.973 175.800 0.025 0.000 1.104 40 F CA -0.867 57.145 58.000 0.021 0.000 1.149 40 F CB 0.572 39.578 39.000 0.010 0.000 1.190 40 F HN -0.082 nan 8.300 nan 0.000 0.533 41 T N 3.098 117.784 114.554 0.221 0.000 3.031 41 T HA 0.354 4.703 4.350 -0.001 0.000 0.305 41 T C -2.877 171.913 174.700 0.150 0.000 0.985 41 T CA -1.416 60.771 62.100 0.146 0.000 1.008 41 T CB 2.014 70.942 68.868 0.101 0.000 1.005 41 T HN 0.128 nan 8.240 nan 0.000 0.444 42 P HA 0.391 nan 4.420 nan 0.000 0.264 42 P C -1.182 176.219 177.300 0.168 0.000 1.183 42 P CA -0.058 63.133 63.100 0.152 0.000 0.763 42 P CB 0.404 32.179 31.700 0.126 0.000 0.807 43 A N 2.692 125.645 122.820 0.222 0.000 2.486 43 A HA 0.727 5.047 4.320 -0.001 0.000 0.300 43 A C -0.577 177.173 177.584 0.276 0.000 1.048 43 A CA -0.681 51.512 52.037 0.261 0.000 0.696 43 A CB 1.476 20.706 19.000 0.382 0.000 1.278 43 A HN 0.509 nan 8.150 nan 0.000 0.405 44 A N 0.944 123.884 122.820 0.199 0.000 2.386 44 A HA 0.770 5.089 4.320 -0.001 0.000 0.248 44 A C -0.289 177.391 177.584 0.159 0.000 1.082 44 A CA 0.270 52.389 52.037 0.136 0.000 0.789 44 A CB -0.324 18.710 19.000 0.057 0.000 1.025 44 A HN 1.928 nan 8.150 nan 0.000 0.490 45 F N -0.611 119.210 119.950 -0.215 0.000 2.678 45 F HA 0.674 5.201 4.527 -0.000 0.000 0.308 45 F C -0.329 175.304 175.800 -0.278 0.000 1.118 45 F CA -0.332 57.424 58.000 -0.408 0.000 0.959 45 F CB 1.214 39.578 39.000 -1.060 0.000 1.305 45 F HN 0.698 nan 8.300 nan 0.000 0.443 46 T N 0.391 114.781 114.554 -0.273 0.000 2.925 46 T HA 0.621 4.970 4.350 -0.001 0.000 0.285 46 T C -1.368 173.195 174.700 -0.229 0.000 1.021 46 T CA -0.600 61.315 62.100 -0.310 0.000 1.042 46 T CB 1.651 70.428 68.868 -0.151 0.000 1.037 46 T HN 0.922 nan 8.240 nan 0.000 0.481 47 N N 0.825 119.377 118.700 -0.246 0.000 2.594 47 N HA 0.433 5.173 4.740 -0.001 0.000 0.280 47 N C 0.983 176.429 175.510 -0.106 0.000 1.156 47 N CA 0.636 53.584 53.050 -0.170 0.000 0.831 47 N CB 0.937 39.283 38.487 -0.235 0.000 1.379 47 N HN 1.177 nan 8.380 nan 0.000 0.536 48 G N 4.462 113.229 108.800 -0.055 0.000 2.690 48 G HA2 -0.463 3.497 3.960 -0.001 0.000 0.362 48 G HA3 -0.463 3.497 3.960 -0.001 0.000 0.362 48 G C 0.661 175.527 174.900 -0.056 0.000 1.132 48 G CA 1.500 46.576 45.100 -0.040 0.000 0.922 48 G HN 0.868 nan 8.290 nan 0.000 0.595 49 N N 1.073 119.740 118.700 -0.055 0.000 2.276 49 N HA 0.348 5.088 4.740 -0.001 0.000 0.212 49 N C 0.495 175.958 175.510 -0.078 0.000 1.127 49 N CA 1.153 54.168 53.050 -0.058 0.000 0.834 49 N CB 0.382 38.844 38.487 -0.042 0.000 1.014 49 N HN 0.922 nan 8.380 nan 0.000 0.491 50 T N -3.304 111.184 114.554 -0.110 0.000 2.918 50 T HA 0.392 4.742 4.350 -0.001 0.000 0.286 50 T C -0.792 173.774 174.700 -0.224 0.000 1.026 50 T CA -0.851 61.159 62.100 -0.150 0.000 1.031 50 T CB 2.125 70.905 68.868 -0.148 0.000 1.046 50 T HN 0.117 nan 8.240 nan 0.000 0.479 51 Q N 1.696 121.356 119.800 -0.233 0.000 2.290 51 Q HA 0.332 4.671 4.340 -0.001 0.000 0.269 51 Q C -1.250 174.566 176.000 -0.308 0.000 1.016 51 Q CA -0.727 54.912 55.803 -0.273 0.000 0.754 51 Q CB 1.203 29.842 28.738 -0.165 0.000 1.247 51 Q HN 0.734 nan 8.270 nan 0.000 0.451 52 N N 3.084 121.491 118.700 -0.489 0.000 2.419 52 N HA 0.246 4.985 4.740 -0.001 0.000 0.277 52 N C -1.066 174.321 175.510 -0.205 0.000 1.006 52 N CA -0.444 52.371 53.050 -0.392 0.000 0.923 52 N CB 1.432 39.515 38.487 -0.675 0.000 1.140 52 N HN 0.522 nan 8.380 nan 0.000 0.488 53 D N 0.708 121.056 120.400 -0.087 0.000 2.398 53 D HA 0.238 4.878 4.640 -0.001 0.000 0.247 53 D C 0.380 176.708 176.300 0.047 0.000 1.227 53 D CA -0.201 53.789 54.000 -0.017 0.000 0.980 53 D CB 0.830 41.625 40.800 -0.009 0.000 1.106 53 D HN 0.505 nan 8.370 nan 0.000 0.493 54 A N 1.024 123.887 122.820 0.072 0.000 2.483 54 A HA 0.107 4.426 4.320 -0.001 0.000 0.238 54 A C 0.918 178.561 177.584 0.098 0.000 1.070 54 A CA -0.076 52.027 52.037 0.110 0.000 0.770 54 A CB -0.052 19.006 19.000 0.097 0.000 1.008 54 A HN 0.670 nan 8.150 nan 0.000 0.497 55 N N -0.749 118.023 118.700 0.121 0.000 2.778 55 N HA -0.159 4.581 4.740 -0.001 0.000 0.249 55 N C -0.100 175.468 175.510 0.096 0.000 1.069 55 N CA 1.767 54.880 53.050 0.105 0.000 0.831 55 N CB -0.793 37.743 38.487 0.082 0.000 1.142 55 N HN 0.943 nan 8.380 nan 0.000 0.573 56 E N 0.541 120.805 120.200 0.108 0.000 2.187 56 E HA 0.299 4.649 4.350 -0.001 0.000 0.268 56 E C -0.118 176.558 176.600 0.127 0.000 0.896 56 E CA -0.466 55.981 56.400 0.079 0.000 0.766 56 E CB 0.506 30.223 29.700 0.028 0.000 1.142 56 E HN 0.111 nan 8.360 nan 0.000 0.408 57 N N 3.481 122.245 118.700 0.106 0.000 2.710 57 N HA -0.222 4.517 4.740 -0.001 0.000 0.249 57 N C 0.164 175.806 175.510 0.220 0.000 1.059 57 N CA 0.549 53.691 53.050 0.153 0.000 0.720 57 N CB -0.976 37.613 38.487 0.170 0.000 0.983 57 N HN 0.615 nan 8.380 nan 0.000 0.544 58 N N 0.266 119.065 118.700 0.165 0.000 2.187 58 N HA -0.179 4.561 4.740 -0.001 0.000 0.194 58 N C 1.881 177.440 175.510 0.081 0.000 1.002 58 N CA 1.707 54.834 53.050 0.129 0.000 0.882 58 N CB -0.496 38.043 38.487 0.087 0.000 1.003 58 N HN 0.639 nan 8.380 nan 0.000 0.443 59 G N -0.381 108.506 108.800 0.145 0.000 2.404 59 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.215 59 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.215 59 G C 1.769 176.722 174.900 0.089 0.000 1.174 59 G CA 0.990 46.213 45.100 0.204 0.000 0.780 59 G HN 0.320 nan 8.290 nan 0.000 0.537 60 S N -0.348 115.490 115.700 0.231 0.000 2.359 60 S HA -0.225 4.245 4.470 -0.001 0.000 0.224 60 S C 2.386 176.993 174.600 0.013 0.000 1.035 60 S CA 1.216 59.565 58.200 0.248 0.000 1.018 60 S CB -0.808 62.766 63.200 0.623 0.000 0.876 60 S HN 0.560 nan 8.310 nan 0.000 0.448 61 C N 2.151 121.517 119.300 0.110 0.000 2.393 61 C HA -0.157 4.302 4.460 -0.001 0.000 0.276 61 C C 2.540 177.478 174.990 -0.087 0.000 1.215 61 C CA 1.323 60.274 59.018 -0.111 0.000 1.743 61 C CB -1.197 26.623 27.740 0.133 0.000 2.044 61 C HN 0.551 nan 8.230 nan 0.000 0.464 62 K N 0.099 120.396 120.400 -0.172 0.000 2.009 62 K HA -0.121 4.198 4.320 -0.001 0.000 0.210 62 K C 1.763 178.167 176.600 -0.327 0.000 1.049 62 K CA 2.077 58.174 56.287 -0.318 0.000 0.929 62 K CB -0.322 31.896 32.500 -0.469 0.000 0.714 62 K HN 0.569 nan 8.250 nan 0.000 0.440 63 I N 0.185 120.473 120.570 -0.470 0.000 2.163 63 I HA -0.285 3.884 4.170 -0.001 0.000 0.243 63 I C 1.985 177.924 176.117 -0.296 0.000 1.085 63 I CA 1.501 62.479 61.300 -0.537 0.000 1.347 63 I CB -0.322 37.020 38.000 -1.096 0.000 1.044 63 I HN 0.089 nan 8.210 nan 0.000 0.408 64 F N 0.683 120.584 119.950 -0.082 0.000 2.095 64 F HA -0.265 4.261 4.527 -0.001 0.000 0.298 64 F C 2.633 178.572 175.800 0.232 0.000 1.104 64 F CA 1.082 59.145 58.000 0.104 0.000 1.232 64 F CB -0.657 38.336 39.000 -0.012 0.000 0.987 64 F HN 0.027 nan 8.300 nan 0.000 0.475 65 A N -0.260 122.617 122.820 0.095 0.000 1.930 65 A HA -0.200 4.119 4.320 -0.001 0.000 0.217 65 A C 2.005 179.450 177.584 -0.231 0.000 1.175 65 A CA 1.269 53.090 52.037 -0.360 0.000 0.627 65 A CB -1.263 17.393 19.000 -0.573 0.000 0.815 65 A HN 0.475 nan 8.150 nan 0.000 0.443 66 F N 0.987 120.743 119.950 -0.323 0.000 2.186 66 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 66 F C 2.145 177.859 175.800 -0.143 0.000 1.090 66 F CA 1.422 59.205 58.000 -0.361 0.000 1.307 66 F CB -0.327 38.448 39.000 -0.374 0.000 1.019 66 F HN 0.203 nan 8.300 nan 0.000 0.489 67 G N 0.410 109.241 108.800 0.052 0.000 2.534 67 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.217 67 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.217 67 G C 1.624 176.388 174.900 -0.227 0.000 1.128 67 G CA 0.689 45.863 45.100 0.123 0.000 0.784 67 G HN 0.440 nan 8.290 nan 0.000 0.542 68 L N -0.535 120.513 121.223 -0.292 0.000 2.145 68 L HA 0.122 4.462 4.340 -0.001 0.000 0.201 68 L C 2.586 179.235 176.870 -0.368 0.000 1.075 68 L CA 0.003 54.556 54.840 -0.479 0.000 0.773 68 L CB -0.189 41.661 42.059 -0.348 0.000 0.936 68 L HN 0.085 nan 8.230 nan 0.000 0.451 69 L N 0.012 121.034 121.223 -0.334 0.000 2.079 69 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 69 L C 1.903 178.614 176.870 -0.265 0.000 1.081 69 L CA 1.696 56.374 54.840 -0.269 0.000 0.752 69 L CB -1.015 40.891 42.059 -0.255 0.000 0.896 69 L HN 0.326 nan 8.230 nan 0.000 0.433 70 N N -0.445 118.032 118.700 -0.372 0.000 2.322 70 N HA 0.124 4.863 4.740 -0.001 0.000 0.194 70 N C 0.883 176.253 175.510 -0.234 0.000 1.126 70 N CA 0.731 53.583 53.050 -0.330 0.000 0.845 70 N CB 0.333 38.488 38.487 -0.553 0.000 0.976 70 N HN 0.226 nan 8.380 nan 0.000 0.475 71 A N 0.787 123.450 122.820 -0.261 0.000 2.748 71 A HA -0.209 4.110 4.320 -0.001 0.000 0.297 71 A C 0.354 177.845 177.584 -0.156 0.000 1.508 71 A CA 0.486 52.376 52.037 -0.245 0.000 0.799 71 A CB -2.308 16.592 19.000 -0.167 0.000 1.011 71 A HN 0.360 nan 8.150 nan 0.000 0.500 72 L N 0.823 121.987 121.223 -0.098 0.000 2.453 72 L HA 0.235 4.574 4.340 -0.001 0.000 0.272 72 L C 1.062 178.114 176.870 0.303 0.000 1.182 72 L CA 0.172 55.083 54.840 0.120 0.000 0.858 72 L CB 0.310 42.510 42.059 0.236 0.000 1.120 72 L HN 0.720 nan 8.230 nan 0.000 0.474 73 D N 2.197 122.757 120.400 0.267 0.000 2.371 73 D HA -0.012 4.627 4.640 -0.001 0.000 0.242 73 D C 0.882 177.474 176.300 0.487 0.000 1.218 73 D CA -0.498 53.712 54.000 0.350 0.000 0.945 73 D CB 0.767 41.679 40.800 0.186 0.000 1.137 73 D HN 0.466 nan 8.370 nan 0.000 0.464 74 K N 0.071 120.703 120.400 0.386 0.000 2.044 74 K HA -0.298 4.021 4.320 -0.001 0.000 0.210 74 K C 1.557 178.245 176.600 0.147 0.000 1.049 74 K CA 1.896 58.275 56.287 0.153 0.000 0.927 74 K CB -0.072 32.352 32.500 -0.128 0.000 0.713 74 K HN 0.473 nan 8.250 nan 0.000 0.443 75 E N 0.286 120.553 120.200 0.110 0.000 2.110 75 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 75 E C 1.881 178.538 176.600 0.095 0.000 0.988 75 E CA 1.412 57.858 56.400 0.077 0.000 0.804 75 E CB -0.261 29.486 29.700 0.079 0.000 0.745 75 E HN 0.481 nan 8.360 nan 0.000 0.458 76 A N 0.335 123.241 122.820 0.145 0.000 2.016 76 A HA -0.061 4.259 4.320 -0.001 0.000 0.217 76 A C 2.226 179.908 177.584 0.164 0.000 1.162 76 A CA 1.424 53.541 52.037 0.133 0.000 0.662 76 A CB -0.655 18.424 19.000 0.131 0.000 0.812 76 A HN 0.225 nan 8.150 nan 0.000 0.450 77 T N 0.466 115.166 114.554 0.243 0.000 2.821 77 T HA -0.037 4.312 4.350 -0.001 0.000 0.267 77 T C 1.707 176.499 174.700 0.154 0.000 1.046 77 T CA 1.373 63.615 62.100 0.236 0.000 1.139 77 T CB -0.284 68.808 68.868 0.372 0.000 0.871 77 T HN 0.361 nan 8.240 nan 0.000 0.454 78 L N 0.603 121.902 121.223 0.126 0.000 2.240 78 L HA 0.120 4.460 4.340 -0.001 0.000 0.211 78 L C 2.933 179.752 176.870 -0.086 0.000 1.106 78 L CA 0.669 55.451 54.840 -0.097 0.000 0.793 78 L CB -0.524 41.142 42.059 -0.655 0.000 0.927 78 L HN 0.202 nan 8.230 nan 0.000 0.446 79 A N -0.632 122.203 122.820 0.025 0.000 1.972 79 A HA -0.225 4.095 4.320 -0.001 0.000 0.219 79 A C 2.404 180.088 177.584 0.165 0.000 1.169 79 A CA 1.707 53.834 52.037 0.149 0.000 0.635 79 A CB -1.153 17.915 19.000 0.115 0.000 0.810 79 A HN 0.534 nan 8.150 nan 0.000 0.446 80 C N -1.560 117.803 119.300 0.105 0.000 2.403 80 C HA -0.162 4.297 4.460 -0.001 0.000 0.277 80 C C 2.131 177.134 174.990 0.020 0.000 1.248 80 C CA 0.744 59.787 59.018 0.042 0.000 1.762 80 C CB -1.933 25.765 27.740 -0.071 0.000 2.014 80 C HN 0.634 nan 8.230 nan 0.000 0.486 81 F N 1.586 121.641 119.950 0.175 0.000 2.724 81 F HA 0.154 4.681 4.527 -0.001 0.000 0.297 81 F C 2.003 178.029 175.800 0.376 0.000 1.200 81 F CA 0.776 58.985 58.000 0.348 0.000 1.468 81 F CB -1.231 37.919 39.000 0.250 0.000 1.116 81 F HN 0.455 nan 8.300 nan 0.000 0.599 82 G N 1.104 110.137 108.800 0.388 0.000 2.684 82 G HA2 -0.431 3.529 3.960 -0.001 0.000 0.342 82 G HA3 -0.431 3.529 3.960 -0.001 0.000 0.342 82 G C 1.379 176.387 174.900 0.179 0.000 1.316 82 G CA 0.897 46.143 45.100 0.242 0.000 0.994 82 G HN 0.367 nan 8.290 nan 0.000 0.541 83 R N -0.407 120.071 120.500 -0.038 0.000 2.120 83 R HA 0.048 4.387 4.340 -0.001 0.000 0.234 83 R C 2.652 178.889 176.300 -0.106 0.000 1.123 83 R CA 1.688 57.711 56.100 -0.129 0.000 0.975 83 R CB -0.389 29.766 30.300 -0.241 0.000 0.866 83 R HN 0.503 nan 8.270 nan 0.000 0.446 84 F N -0.905 119.057 119.950 0.020 0.000 2.333 84 F HA -0.235 4.291 4.527 -0.001 0.000 0.300 84 F C 2.199 177.995 175.800 -0.008 0.000 1.083 84 F CA 0.850 58.773 58.000 -0.128 0.000 1.395 84 F CB -0.243 38.501 39.000 -0.426 0.000 1.056 84 F HN 0.088 nan 8.300 nan 0.000 0.529 85 Y N 0.743 121.143 120.300 0.166 0.000 2.205 85 Y HA 0.093 4.642 4.550 -0.001 0.000 0.292 85 Y C 2.433 178.388 175.900 0.092 0.000 1.119 85 Y CA 0.975 59.150 58.100 0.126 0.000 1.117 85 Y CB -0.587 37.988 38.460 0.192 0.000 1.037 85 Y HN -0.247 nan 8.280 nan 0.000 0.510 86 R N 0.113 120.481 120.500 -0.220 0.000 2.092 86 R HA -0.085 4.255 4.340 -0.001 0.000 0.231 86 R C 1.869 178.032 176.300 -0.227 0.000 1.119 86 R CA 1.978 57.880 56.100 -0.330 0.000 0.970 86 R CB 0.017 30.278 30.300 -0.065 0.000 0.864 86 R HN 0.537 nan 8.270 nan 0.000 0.440 87 E N -0.656 119.481 120.200 -0.105 0.000 2.134 87 E HA -0.020 4.330 4.350 -0.001 0.000 0.194 87 E C 1.368 178.009 176.600 0.068 0.000 0.937 87 E CA 0.247 56.621 56.400 -0.043 0.000 0.874 87 E CB 0.089 29.784 29.700 -0.009 0.000 0.853 87 E HN 0.107 nan 8.360 nan 0.000 0.471 88 D N 0.785 121.277 120.400 0.153 0.000 2.104 88 D HA -0.126 4.514 4.640 -0.001 0.000 0.194 88 D C 2.002 178.488 176.300 0.310 0.000 0.994 88 D CA 1.103 55.284 54.000 0.302 0.000 0.830 88 D CB -0.050 41.011 40.800 0.434 0.000 0.959 88 D HN -0.016 nan 8.370 nan 0.000 0.452 89 V N 0.309 120.326 119.914 0.172 0.000 2.436 89 V HA 0.012 4.131 4.120 -0.001 0.000 0.240 89 V C 2.420 178.515 176.094 0.003 0.000 1.040 89 V CA 0.365 62.748 62.300 0.138 0.000 1.052 89 V CB -0.171 31.762 31.823 0.185 0.000 0.707 89 V HN 0.171 nan 8.190 nan 0.000 0.469 90 L N -0.184 120.929 121.223 -0.183 0.000 2.131 90 L HA -0.117 4.222 4.340 -0.001 0.000 0.210 90 L C 2.128 178.864 176.870 -0.224 0.000 1.092 90 L CA 1.686 56.371 54.840 -0.258 0.000 0.759 90 L CB -0.094 41.649 42.059 -0.528 0.000 0.903 90 L HN 0.344 nan 8.230 nan 0.000 0.435 91 L N -1.531 119.498 121.223 -0.323 0.000 2.492 91 L HA -0.078 4.261 4.340 -0.001 0.000 0.223 91 L C 0.078 176.508 176.870 -0.733 0.000 1.132 91 L CA 0.292 54.810 54.840 -0.537 0.000 0.850 91 L CB -0.230 41.426 42.059 -0.671 0.000 0.966 91 L HN 0.338 nan 8.230 nan 0.000 0.454 92 H N -1.093 117.965 119.070 -0.021 0.000 2.448 92 H HA 0.161 4.716 4.556 -0.001 0.000 0.237 92 H C -1.720 173.606 175.328 -0.002 0.000 1.391 92 H CA -1.351 54.693 56.048 -0.008 0.000 1.477 92 H CB 0.537 30.299 29.762 -0.000 0.000 1.520 92 H HN -0.100 nan 8.280 nan 0.000 0.502 93 P HA -0.160 nan 4.420 nan 0.000 0.220 93 P C 0.960 178.287 177.300 0.044 0.000 1.148 93 P CA 1.074 64.199 63.100 0.041 0.000 0.803 93 P CB 0.654 32.364 31.700 0.016 0.000 0.782 94 E N -0.949 119.282 120.200 0.051 0.000 2.418 94 E HA -0.018 4.332 4.350 -0.001 0.000 0.197 94 E C 0.446 177.060 176.600 0.023 0.000 1.026 94 E CA 0.076 56.495 56.400 0.032 0.000 0.862 94 E CB -0.047 29.669 29.700 0.026 0.000 0.799 94 E HN 0.298 nan 8.360 nan 0.000 0.518 95 N N 0.272 118.995 118.700 0.037 0.000 2.447 95 N HA 0.147 4.887 4.740 -0.001 0.000 0.271 95 N C -0.143 175.366 175.510 -0.001 0.000 1.226 95 N CA -0.070 52.984 53.050 0.007 0.000 0.980 95 N CB 0.867 39.353 38.487 -0.001 0.000 1.206 95 N HN -0.039 nan 8.380 nan 0.000 0.558 96 N N -0.982 117.698 118.700 -0.033 0.000 2.217 96 N HA 0.069 4.808 4.740 -0.001 0.000 0.239 96 N C -1.355 174.104 175.510 -0.084 0.000 1.330 96 N CA -0.286 52.739 53.050 -0.041 0.000 0.838 96 N CB 0.735 39.198 38.487 -0.039 0.000 1.287 96 N HN 0.382 nan 8.380 nan 0.000 0.498 97 D N 2.109 122.435 120.400 -0.123 0.000 2.730 97 D HA -0.151 4.488 4.640 -0.001 0.000 0.225 97 D C 0.110 176.289 176.300 -0.202 0.000 1.107 97 D CA 1.293 55.135 54.000 -0.264 0.000 0.837 97 D CB 0.202 40.897 40.800 -0.174 0.000 1.171 97 D HN 0.279 nan 8.370 nan 0.000 0.498 98 H N 2.756 121.786 119.070 -0.066 0.000 2.680 98 H HA -0.159 4.397 4.556 -0.001 0.000 0.328 98 H C 1.213 176.492 175.328 -0.081 0.000 1.139 98 H CA 0.298 56.284 56.048 -0.103 0.000 1.124 98 H CB -0.756 28.928 29.762 -0.131 0.000 1.584 98 H HN 0.552 nan 8.280 nan 0.000 0.410 99 Q N 0.947 120.748 119.800 0.003 0.000 2.112 99 Q HA -0.137 4.202 4.340 -0.001 0.000 0.206 99 Q C 1.885 177.894 176.000 0.015 0.000 0.987 99 Q CA 1.141 56.942 55.803 -0.004 0.000 0.858 99 Q CB -0.016 28.703 28.738 -0.032 0.000 0.905 99 Q HN 0.610 nan 8.270 nan 0.000 0.420 100 N N 0.336 119.056 118.700 0.032 0.000 2.149 100 N HA -0.132 4.607 4.740 -0.001 0.000 0.188 100 N C 1.977 177.537 175.510 0.083 0.000 1.019 100 N CA 1.097 54.214 53.050 0.111 0.000 0.857 100 N CB -0.190 38.471 38.487 0.290 0.000 0.997 100 N HN 0.335 nan 8.380 nan 0.000 0.426 101 I N 1.072 121.579 120.570 -0.106 0.000 2.233 101 I HA -0.178 3.991 4.170 -0.001 0.000 0.243 101 I C 2.380 178.535 176.117 0.063 0.000 1.093 101 I CA 0.857 62.062 61.300 -0.159 0.000 1.380 101 I CB -0.222 37.608 38.000 -0.283 0.000 1.067 101 I HN 0.021 nan 8.210 nan 0.000 0.413 102 R N 0.774 121.312 120.500 0.063 0.000 2.091 102 R HA -0.140 4.200 4.340 -0.001 0.000 0.238 102 R C 2.143 178.478 176.300 0.058 0.000 1.136 102 R CA 1.349 57.491 56.100 0.070 0.000 0.959 102 R CB -0.454 29.876 30.300 0.050 0.000 0.856 102 R HN 0.418 nan 8.270 nan 0.000 0.437 103 N N 0.227 118.960 118.700 0.055 0.000 2.188 103 N HA -0.110 4.630 4.740 -0.001 0.000 0.184 103 N C 0.707 176.258 175.510 0.068 0.000 1.018 103 N CA 0.653 53.726 53.050 0.039 0.000 0.858 103 N CB -0.180 38.312 38.487 0.008 0.000 0.989 103 N HN -0.030 nan 8.380 nan 0.000 0.426 107 T N -0.731 113.759 114.554 -0.107 0.000 3.065 107 T HA 0.498 4.848 4.350 -0.001 0.000 0.252 107 T C 1.262 175.871 174.700 -0.151 0.000 1.099 107 T CA 1.356 63.402 62.100 -0.089 0.000 1.063 107 T CB 0.593 69.440 68.868 -0.034 0.000 0.948 107 T HN 1.668 nan 8.240 nan 0.000 0.506 108 G N 0.928 109.491 108.800 -0.395 0.000 2.578 108 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.275 108 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.275 108 G C 0.422 175.175 174.900 -0.244 0.000 1.271 108 G CA 0.158 44.798 45.100 -0.768 0.000 0.941 108 G HN 0.435 nan 8.290 nan 0.000 0.564 109 W N -0.135 121.189 121.300 0.040 0.000 2.374 109 W HA 0.145 4.805 4.660 -0.000 0.000 0.288 109 W C 2.613 179.217 176.519 0.141 0.000 1.218 109 W CA 0.993 58.495 57.345 0.262 0.000 1.245 109 W CB 0.043 29.637 29.460 0.224 0.000 1.126 109 W HN 0.687 nan 8.180 nan 0.000 0.545 110 E N -0.149 120.208 120.200 0.262 0.000 2.472 110 E HA -0.080 4.269 4.350 -0.001 0.000 0.200 110 E C 2.144 178.817 176.600 0.122 0.000 1.046 110 E CA 0.761 57.262 56.400 0.168 0.000 0.871 110 E CB -0.245 29.517 29.700 0.104 0.000 0.806 110 E HN 0.311 nan 8.360 nan 0.000 0.533 111 G N 0.233 109.100 108.800 0.112 0.000 2.838 111 G HA2 0.048 4.008 3.960 -0.001 0.000 0.210 111 G HA3 0.048 4.008 3.960 -0.001 0.000 0.210 111 G C 0.690 175.634 174.900 0.074 0.000 1.153 111 G CA -0.330 44.809 45.100 0.065 0.000 0.778 111 G HN 0.041 nan 8.290 nan 0.000 0.539 112 I N 0.732 121.396 120.570 0.157 0.000 2.474 112 I HA 0.334 4.504 4.170 -0.001 0.000 0.287 112 I C -0.200 176.035 176.117 0.197 0.000 1.048 112 I CA 0.058 61.451 61.300 0.154 0.000 1.383 112 I CB 1.176 39.353 38.000 0.295 0.000 1.412 112 I HN 0.108 nan 8.210 nan 0.000 0.531 113 Q N 5.463 125.346 119.800 0.138 0.000 2.444 113 Q HA 0.330 4.669 4.340 -0.001 0.000 0.239 113 Q C -1.721 174.350 176.000 0.118 0.000 0.853 113 Q CA -0.440 55.462 55.803 0.165 0.000 0.856 113 Q CB 1.375 30.177 28.738 0.107 0.000 1.413 113 Q HN 0.385 nan 8.270 nan 0.000 0.437 114 F N 1.818 121.867 119.950 0.166 0.000 2.429 114 F HA 0.095 4.622 4.527 -0.000 0.000 0.348 114 F C 1.666 177.539 175.800 0.123 0.000 1.109 114 F CA 0.247 58.348 58.000 0.168 0.000 1.232 114 F CB 1.061 40.118 39.000 0.097 0.000 1.157 114 F HN 0.705 nan 8.300 nan 0.000 0.564 115 E N 0.783 121.126 120.200 0.238 0.000 2.072 115 E HA -0.080 4.270 4.350 -0.001 0.000 0.190 115 E C 0.137 176.846 176.600 0.183 0.000 0.982 115 E CA 1.302 57.802 56.400 0.166 0.000 0.803 115 E CB 0.302 30.077 29.700 0.125 0.000 0.755 115 E HN 0.720 nan 8.360 nan 0.000 0.453 116 T N -2.562 112.141 114.554 0.249 0.000 2.821 116 T HA 0.269 4.619 4.350 -0.001 0.000 0.306 116 T C -0.563 174.250 174.700 0.189 0.000 1.313 116 T CA -0.698 61.511 62.100 0.182 0.000 1.012 116 T CB 1.420 70.369 68.868 0.134 0.000 1.298 116 T HN -0.015 nan 8.240 nan 0.000 0.502 117 S N -0.074 115.670 115.700 0.073 0.000 2.516 117 S HA 0.484 4.954 4.470 -0.001 0.000 0.282 117 S C 1.319 175.910 174.600 -0.014 0.000 1.286 117 S CA -0.072 58.108 58.200 -0.034 0.000 1.066 117 S CB -0.065 63.115 63.200 -0.033 0.000 0.884 117 S HN 1.094 nan 8.310 nan 0.000 0.491 118 A N 5.403 128.150 122.820 -0.122 0.000 2.044 118 A HA 0.441 4.761 4.320 -0.001 0.000 0.213 118 A C 0.408 177.981 177.584 -0.018 0.000 1.169 118 A CA 0.317 52.338 52.037 -0.027 0.000 0.724 118 A CB -0.012 18.977 19.000 -0.018 0.000 0.840 118 A HN 0.733 nan 8.150 nan 0.000 0.463 119 L N -0.181 120.989 121.223 -0.088 0.000 2.409 119 L HA 0.538 4.877 4.340 -0.001 0.000 0.262 119 L C -0.838 176.056 176.870 0.039 0.000 0.992 119 L CA -0.599 54.233 54.840 -0.013 0.000 0.817 119 L CB 2.717 44.644 42.059 -0.221 0.000 1.350 119 L HN 0.172 nan 8.230 nan 0.000 0.411 120 T N -1.054 113.611 114.554 0.186 0.000 2.952 120 T HA 0.732 5.081 4.350 -0.001 0.000 0.305 120 T C -0.362 174.528 174.700 0.315 0.000 1.064 120 T CA -0.745 61.471 62.100 0.195 0.000 1.008 120 T CB 1.838 70.761 68.868 0.092 0.000 1.078 120 T HN 0.710 nan 8.240 nan 0.000 0.459 121 A N 3.334 126.317 122.820 0.272 0.000 2.540 121 A HA 0.387 4.707 4.320 -0.001 0.000 0.239 121 A C 0.685 178.254 177.584 -0.026 0.000 1.061 121 A CA -0.186 51.868 52.037 0.028 0.000 0.758 121 A CB -0.122 18.862 19.000 -0.026 0.000 0.991 121 A HN 0.868 nan 8.150 nan 0.000 0.502 122 K N 0.000 120.336 120.400 -0.106 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 122 K CA 0.000 56.238 56.287 -0.081 0.000 0.838 122 K CB 0.000 32.437 32.500 -0.104 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543