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 3kjj_1_H DATA FIRST_RESID 0 DATA SEQUENCE HXDIRYFGTT PRYSEAVGAN GLIFLSGXVP ENGETAAEQT ADVLAQIDRW DATA SEQUENCE LAECGSDKAH VLDAVIYLRD XGDYAEXNGV WDAWVAAGRT PARACVEARL DATA SEQUENCE ARPEWRVEIK ITAVKR 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.339 175.328 0.019 0.000 0.993 0 H CA 0.000 56.058 56.048 0.016 0.000 1.023 0 H CB 0.000 29.772 29.762 0.017 0.000 1.292 3 I N 1.555 122.107 120.570 -0.030 0.000 2.353 3 I HA 0.417 4.587 4.170 -0.000 0.000 0.293 3 I C 0.472 176.444 176.117 -0.242 0.000 0.992 3 I CA -0.567 60.627 61.300 -0.177 0.000 1.268 3 I CB 1.273 39.093 38.000 -0.299 0.000 1.387 3 I HN 0.002 nan 8.210 nan 0.000 0.478 4 R N 5.585 125.911 120.500 -0.290 0.000 2.445 4 R HA 0.493 4.833 4.340 -0.000 0.000 0.308 4 R C -1.678 174.331 176.300 -0.485 0.000 0.961 4 R CA -0.638 55.278 56.100 -0.307 0.000 0.862 4 R CB 1.291 31.461 30.300 -0.216 0.000 1.144 4 R HN 0.449 nan 8.270 nan 0.000 0.447 5 Y N 3.441 123.556 120.300 -0.307 0.000 2.387 5 Y HA 0.431 4.981 4.550 -0.000 0.000 0.336 5 Y C -0.536 175.123 175.900 -0.401 0.000 1.067 5 Y CA -0.516 57.464 58.100 -0.199 0.000 1.114 5 Y CB 1.440 39.839 38.460 -0.101 0.000 1.208 5 Y HN 0.395 nan 8.280 nan 0.000 0.458 6 F N 0.161 120.203 119.950 0.153 0.000 2.529 6 F HA 0.556 5.083 4.527 -0.000 0.000 0.320 6 F C 0.620 176.421 175.800 0.002 0.000 1.118 6 F CA -1.309 56.775 58.000 0.139 0.000 0.915 6 F CB 2.202 41.316 39.000 0.190 0.000 1.161 6 F HN 0.692 nan 8.300 nan 0.000 0.445 7 G N 1.864 110.845 108.800 0.301 0.000 2.359 7 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.298 7 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.298 7 G C -0.201 174.721 174.900 0.037 0.000 1.030 7 G CA -0.073 45.152 45.100 0.208 0.000 1.149 7 G HN 0.686 nan 8.290 nan 0.000 0.512 8 T N 1.061 115.629 114.554 0.024 0.000 2.832 8 T HA 0.578 4.928 4.350 -0.000 0.000 0.296 8 T C 0.942 175.551 174.700 -0.151 0.000 0.968 8 T CA 0.661 62.719 62.100 -0.070 0.000 1.107 8 T CB 1.322 70.149 68.868 -0.068 0.000 0.916 8 T HN 1.065 nan 8.240 nan 0.000 0.517 9 T N 0.682 115.056 114.554 -0.301 0.000 2.940 9 T HA 0.488 4.838 4.350 -0.000 0.000 0.288 9 T C -2.075 172.471 174.700 -0.256 0.000 1.045 9 T CA -2.220 59.680 62.100 -0.332 0.000 1.018 9 T CB 1.385 69.892 68.868 -0.601 0.000 1.151 9 T HN 0.110 nan 8.240 nan 0.000 0.529 10 P HA 0.066 nan 4.420 nan 0.000 0.226 10 P C 1.180 178.425 177.300 -0.091 0.000 1.146 10 P CA 0.677 63.708 63.100 -0.114 0.000 0.773 10 P CB 0.158 31.812 31.700 -0.076 0.000 0.772 11 R N -1.639 118.786 120.500 -0.124 0.000 2.191 11 R HA 0.110 4.450 4.340 -0.000 0.000 0.196 11 R C 0.085 176.442 176.300 0.094 0.000 0.991 11 R CA 0.424 56.532 56.100 0.012 0.000 1.075 11 R CB 0.495 30.877 30.300 0.136 0.000 1.040 11 R HN 0.188 nan 8.270 nan 0.000 0.526 12 Y N -3.409 116.889 120.300 -0.002 0.000 2.689 12 Y HA 0.608 5.158 4.550 -0.000 0.000 0.333 12 Y C -1.423 174.477 175.900 0.001 0.000 1.208 12 Y CA -1.393 56.708 58.100 0.001 0.000 1.055 12 Y CB 1.038 39.496 38.460 -0.002 0.000 1.304 12 Y HN -0.290 nan 8.280 nan 0.000 0.455 13 S N 1.480 117.318 115.700 0.230 0.000 2.501 13 S HA 0.248 4.718 4.470 -0.000 0.000 0.301 13 S C 0.433 175.149 174.600 0.193 0.000 1.096 13 S CA -0.802 57.495 58.200 0.162 0.000 1.063 13 S CB 1.549 64.879 63.200 0.217 0.000 1.042 13 S HN 0.728 nan 8.310 nan 0.000 0.494 14 E N 1.186 121.366 120.200 -0.032 0.000 2.153 14 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 14 E C 0.591 176.934 176.600 -0.428 0.000 0.988 14 E CA 0.685 56.843 56.400 -0.404 0.000 0.811 14 E CB 0.077 29.058 29.700 -1.200 0.000 0.746 14 E HN 0.635 nan 8.360 nan 0.000 0.466 15 A N -0.025 122.664 122.820 -0.218 0.000 2.572 15 A HA 0.568 4.888 4.320 -0.000 0.000 0.295 15 A C -1.146 176.599 177.584 0.268 0.000 1.072 15 A CA -0.606 51.438 52.037 0.011 0.000 0.691 15 A CB 2.064 21.017 19.000 -0.078 0.000 1.291 15 A HN -0.076 nan 8.150 nan 0.000 0.404 16 V N 0.970 121.030 119.914 0.243 0.000 2.569 16 V HA 0.697 4.817 4.120 -0.000 0.000 0.301 16 V C 0.480 176.707 176.094 0.222 0.000 1.044 16 V CA -0.084 62.319 62.300 0.171 0.000 0.874 16 V CB 1.821 33.670 31.823 0.044 0.000 1.002 16 V HN 1.372 nan 8.190 nan 0.000 0.424 17 G N 2.896 111.815 108.800 0.197 0.000 2.379 17 G HA2 0.809 4.769 3.960 -0.000 0.000 0.327 17 G HA3 0.809 4.769 3.960 -0.000 0.000 0.327 17 G C -0.631 174.313 174.900 0.073 0.000 1.145 17 G CA -0.241 44.972 45.100 0.188 0.000 0.905 17 G HN 1.265 nan 8.290 nan 0.000 0.466 18 A N 2.424 125.310 122.820 0.109 0.000 2.491 18 A HA 0.611 4.931 4.320 -0.000 0.000 0.293 18 A C 0.174 177.817 177.584 0.097 0.000 1.047 18 A CA -0.599 51.485 52.037 0.078 0.000 0.735 18 A CB 0.937 19.973 19.000 0.059 0.000 1.281 18 A HN 1.491 nan 8.150 nan 0.000 0.398 19 N N 0.839 119.584 118.700 0.075 0.000 2.714 19 N HA -0.147 4.593 4.740 -0.000 0.000 0.252 19 N C 1.196 176.729 175.510 0.039 0.000 1.014 19 N CA 2.781 55.870 53.050 0.064 0.000 0.735 19 N CB -0.935 37.614 38.487 0.103 0.000 0.924 19 N HN 2.540 nan 8.380 nan 0.000 0.540 20 G N -2.056 106.759 108.800 0.025 0.000 2.234 20 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 20 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 20 G C 0.192 175.094 174.900 0.004 0.000 0.987 20 G CA 0.567 45.671 45.100 0.007 0.000 0.625 20 G HN 0.504 nan 8.290 nan 0.000 0.532 21 L N 0.399 121.638 121.223 0.025 0.000 2.399 21 L HA 0.752 5.092 4.340 -0.000 0.000 0.266 21 L C 0.441 177.292 176.870 -0.032 0.000 1.114 21 L CA -0.797 54.023 54.840 -0.035 0.000 0.804 21 L CB 1.327 43.394 42.059 0.013 0.000 1.146 21 L HN 0.141 nan 8.230 nan 0.000 0.451 22 I N 1.584 122.028 120.570 -0.210 0.000 2.512 22 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 22 I C -1.207 174.722 176.117 -0.313 0.000 1.069 22 I CA -0.156 61.079 61.300 -0.109 0.000 1.056 22 I CB 1.724 39.677 38.000 -0.079 0.000 1.229 22 I HN 0.257 nan 8.210 nan 0.000 0.429 23 F N 6.213 126.177 119.950 0.023 0.000 2.444 23 F HA 0.564 5.091 4.527 -0.000 0.000 0.342 23 F C -0.110 175.692 175.800 0.003 0.000 1.121 23 F CA -0.657 57.355 58.000 0.021 0.000 0.997 23 F CB 1.283 40.296 39.000 0.022 0.000 1.130 23 F HN 0.096 nan 8.300 nan 0.000 0.454 24 L N 2.259 123.552 121.223 0.116 0.000 2.325 24 L HA 0.421 4.761 4.340 -0.000 0.000 0.279 24 L C 0.528 177.414 176.870 0.027 0.000 1.054 24 L CA -0.733 54.124 54.840 0.028 0.000 0.804 24 L CB 1.513 43.574 42.059 0.004 0.000 1.200 24 L HN 0.575 nan 8.230 nan 0.000 0.436 25 S N 0.838 116.507 115.700 -0.051 0.000 2.569 25 S HA 0.152 4.622 4.470 -0.000 0.000 0.274 25 S C 0.654 175.197 174.600 -0.094 0.000 1.353 25 S CA -0.061 58.083 58.200 -0.093 0.000 1.023 25 S CB 0.897 63.970 63.200 -0.212 0.000 0.876 25 S HN 0.786 nan 8.310 nan 0.000 0.540 29 P HA 0.478 nan 4.420 nan 0.000 0.275 29 P C -0.144 177.070 177.300 -0.142 0.000 1.227 29 P CA 0.158 63.089 63.100 -0.282 0.000 0.781 29 P CB 0.683 32.299 31.700 -0.140 0.000 0.906 30 E N 0.548 120.728 120.200 -0.033 0.000 2.511 30 E HA 0.149 4.499 4.350 -0.000 0.000 0.209 30 E C -0.047 176.591 176.600 0.064 0.000 0.986 30 E CA 0.100 56.530 56.400 0.050 0.000 0.974 30 E CB 0.338 30.063 29.700 0.043 0.000 1.030 30 E HN 0.453 nan 8.360 nan 0.000 0.490 31 N N -0.105 118.621 118.700 0.043 0.000 2.494 31 N HA 0.403 5.143 4.740 -0.000 0.000 0.270 31 N C -0.374 175.163 175.510 0.044 0.000 1.285 31 N CA 0.179 53.256 53.050 0.045 0.000 0.812 31 N CB 2.144 40.647 38.487 0.027 0.000 1.557 31 N HN 0.126 nan 8.380 nan 0.000 0.487 32 G N 0.506 109.333 108.800 0.046 0.000 2.712 32 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.686 32 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.686 32 G C 0.257 175.193 174.900 0.060 0.000 1.321 32 G CA 0.372 45.497 45.100 0.042 0.000 0.813 32 G HN 0.769 nan 8.290 nan 0.000 0.599 33 E N -1.510 118.721 120.200 0.051 0.000 2.399 33 E HA 0.181 4.530 4.350 -0.000 0.000 0.206 33 E C 1.384 178.016 176.600 0.053 0.000 0.812 33 E CA 0.619 57.053 56.400 0.058 0.000 1.138 33 E CB 0.151 29.878 29.700 0.046 0.000 1.140 33 E HN 1.108 nan 8.360 nan 0.000 0.536 34 T N -1.303 113.275 114.554 0.040 0.000 2.868 34 T HA 0.526 4.876 4.350 -0.000 0.000 0.292 34 T C 1.335 176.056 174.700 0.035 0.000 1.028 34 T CA -0.041 62.080 62.100 0.035 0.000 1.059 34 T CB 1.772 70.656 68.868 0.027 0.000 0.991 34 T HN 0.182 nan 8.240 nan 0.000 0.531 35 A N 1.908 124.749 122.820 0.034 0.000 1.917 35 A HA 0.065 4.385 4.320 -0.000 0.000 0.219 35 A C 2.662 180.257 177.584 0.017 0.000 1.182 35 A CA 2.220 54.275 52.037 0.030 0.000 0.633 35 A CB -1.601 17.418 19.000 0.032 0.000 0.819 35 A HN 1.302 nan 8.150 nan 0.000 0.448 36 A N -0.332 122.498 122.820 0.017 0.000 1.858 36 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 36 A C 1.916 179.504 177.584 0.006 0.000 1.190 36 A CA 1.731 53.775 52.037 0.012 0.000 0.617 36 A CB -0.668 18.341 19.000 0.014 0.000 0.827 36 A HN 0.632 nan 8.150 nan 0.000 0.443 37 E N -0.375 119.831 120.200 0.010 0.000 2.070 37 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 37 E C 2.354 178.952 176.600 -0.002 0.000 1.004 37 E CA 1.660 58.064 56.400 0.008 0.000 0.805 37 E CB -0.231 29.479 29.700 0.017 0.000 0.744 37 E HN 0.723 nan 8.360 nan 0.000 0.451 38 Q N -0.080 119.721 119.800 0.002 0.000 2.079 38 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 38 Q C 2.346 178.318 176.000 -0.047 0.000 0.974 38 Q CA 1.644 57.439 55.803 -0.013 0.000 0.840 38 Q CB -0.104 28.640 28.738 0.011 0.000 0.898 38 Q HN 0.256 nan 8.270 nan 0.000 0.430 39 T N 1.229 115.760 114.554 -0.039 0.000 2.684 39 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 39 T C 1.953 176.590 174.700 -0.105 0.000 1.036 39 T CA 1.377 63.439 62.100 -0.062 0.000 1.148 39 T CB -0.385 68.468 68.868 -0.025 0.000 0.863 39 T HN 0.414 nan 8.240 nan 0.000 0.436 40 A N 1.503 124.280 122.820 -0.072 0.000 1.883 40 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 40 A C 2.090 179.620 177.584 -0.091 0.000 1.186 40 A CA 2.331 54.321 52.037 -0.078 0.000 0.624 40 A CB -1.000 17.983 19.000 -0.028 0.000 0.822 40 A HN 0.587 nan 8.150 nan 0.000 0.444 41 D N -0.919 119.441 120.400 -0.066 0.000 2.097 41 D HA -0.119 4.521 4.640 -0.000 0.000 0.195 41 D C 1.750 177.998 176.300 -0.086 0.000 0.989 41 D CA 1.527 55.492 54.000 -0.058 0.000 0.827 41 D CB -0.057 40.719 40.800 -0.040 0.000 0.966 41 D HN 0.128 nan 8.370 nan 0.000 0.456 42 V N 0.370 120.212 119.914 -0.120 0.000 2.343 42 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 42 V C 2.522 178.506 176.094 -0.183 0.000 1.051 42 V CA 1.224 63.440 62.300 -0.140 0.000 1.036 42 V CB -0.429 31.303 31.823 -0.152 0.000 0.654 42 V HN 0.348 nan 8.190 nan 0.000 0.451 43 L N -0.135 120.901 121.223 -0.313 0.000 2.141 43 L HA -0.129 4.210 4.340 -0.000 0.000 0.209 43 L C 2.657 179.361 176.870 -0.278 0.000 1.094 43 L CA 1.400 55.876 54.840 -0.607 0.000 0.763 43 L CB -0.700 40.664 42.059 -1.158 0.000 0.908 43 L HN 0.367 nan 8.230 nan 0.000 0.437 44 A N -0.469 122.277 122.820 -0.124 0.000 1.930 44 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 44 A C 2.210 179.806 177.584 0.019 0.000 1.175 44 A CA 1.246 53.284 52.037 0.002 0.000 0.627 44 A CB -0.345 18.651 19.000 -0.005 0.000 0.815 44 A HN 0.454 nan 8.150 nan 0.000 0.443 45 Q N -0.452 119.354 119.800 0.010 0.000 2.084 45 Q HA -0.125 4.214 4.340 -0.000 0.000 0.202 45 Q C 1.988 178.086 176.000 0.163 0.000 0.978 45 Q CA 1.569 57.421 55.803 0.082 0.000 0.844 45 Q CB -0.370 28.435 28.738 0.111 0.000 0.898 45 Q HN 0.738 nan 8.270 nan 0.000 0.426 46 I N 1.113 121.750 120.570 0.112 0.000 2.163 46 I HA -0.299 3.871 4.170 -0.000 0.000 0.243 46 I C 1.749 177.997 176.117 0.219 0.000 1.085 46 I CA 1.085 62.487 61.300 0.169 0.000 1.347 46 I CB -0.308 37.744 38.000 0.086 0.000 1.044 46 I HN 0.160 nan 8.210 nan 0.000 0.408 47 D N 0.799 121.335 120.400 0.227 0.000 2.106 47 D HA -0.185 4.455 4.640 -0.000 0.000 0.191 47 D C 2.367 178.714 176.300 0.078 0.000 0.997 47 D CA 1.408 55.525 54.000 0.195 0.000 0.834 47 D CB -0.274 40.646 40.800 0.200 0.000 0.956 47 D HN 0.311 nan 8.370 nan 0.000 0.448 48 R N -0.550 119.959 120.500 0.015 0.000 2.073 48 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 48 R C 2.529 178.719 176.300 -0.183 0.000 1.134 48 R CA 1.174 57.197 56.100 -0.128 0.000 0.952 48 R CB -0.423 29.742 30.300 -0.226 0.000 0.850 48 R HN 0.317 nan 8.270 nan 0.000 0.433 49 W N 1.043 122.336 121.300 -0.012 0.000 2.388 49 W HA -0.070 4.590 4.660 -0.000 0.000 0.294 49 W C 2.018 178.467 176.519 -0.116 0.000 1.212 49 W CA 0.451 57.764 57.345 -0.053 0.000 1.271 49 W CB -0.198 29.248 29.460 -0.024 0.000 1.126 49 W HN 0.027 nan 8.180 nan 0.000 0.535 50 L N -0.139 121.175 121.223 0.151 0.000 2.046 50 L HA -0.237 4.102 4.340 -0.000 0.000 0.208 50 L C 2.679 179.532 176.870 -0.028 0.000 1.077 50 L CA 1.331 56.198 54.840 0.044 0.000 0.747 50 L CB -1.310 40.792 42.059 0.071 0.000 0.896 50 L HN -0.006 nan 8.230 nan 0.000 0.432 51 A N -0.336 122.467 122.820 -0.028 0.000 1.908 51 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 51 A C 2.189 179.726 177.584 -0.078 0.000 1.181 51 A CA 1.622 53.624 52.037 -0.058 0.000 0.627 51 A CB -0.394 18.569 19.000 -0.061 0.000 0.818 51 A HN 0.379 nan 8.150 nan 0.000 0.445 52 E N -0.548 119.594 120.200 -0.097 0.000 2.153 52 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 52 E C 1.785 178.253 176.600 -0.219 0.000 0.988 52 E CA 1.317 57.657 56.400 -0.100 0.000 0.811 52 E CB -0.515 29.155 29.700 -0.051 0.000 0.746 52 E HN 0.663 nan 8.360 nan 0.000 0.466 53 C N 0.082 119.179 119.300 -0.339 0.000 2.697 53 C HA 0.331 4.791 4.460 -0.000 0.000 0.267 53 C C 1.415 176.315 174.990 -0.149 0.000 1.278 53 C CA 0.193 58.942 59.018 -0.449 0.000 1.708 53 C CB -0.854 26.598 27.740 -0.479 0.000 1.860 53 C HN 0.561 nan 8.230 nan 0.000 0.589 54 G N 1.487 110.226 108.800 -0.101 0.000 2.225 54 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.264 54 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.264 54 G C 0.020 174.847 174.900 -0.121 0.000 1.060 54 G CA 0.569 45.621 45.100 -0.080 0.000 0.833 54 G HN 0.593 nan 8.290 nan 0.000 0.498 55 S N -0.882 114.750 115.700 -0.113 0.000 2.911 55 S HA 0.842 5.312 4.470 -0.000 0.000 0.319 55 S C -0.762 173.799 174.600 -0.064 0.000 1.154 55 S CA 0.695 58.823 58.200 -0.121 0.000 0.857 55 S CB 1.755 64.912 63.200 -0.072 0.000 1.279 55 S HN 1.218 nan 8.310 nan 0.000 0.593 56 D N -1.099 119.300 120.400 -0.001 0.000 2.769 56 D HA 0.215 4.855 4.640 -0.000 0.000 0.309 56 D C -0.176 176.134 176.300 0.017 0.000 1.315 56 D CA -0.628 53.381 54.000 0.015 0.000 0.780 56 D CB 0.236 41.035 40.800 -0.000 0.000 1.312 56 D HN 0.495 nan 8.370 nan 0.000 0.437 57 K N -0.651 119.691 120.400 -0.097 0.000 2.362 57 K HA 0.103 4.423 4.320 -0.000 0.000 0.200 57 K C 1.238 177.666 176.600 -0.287 0.000 1.046 57 K CA 1.062 57.186 56.287 -0.271 0.000 0.952 57 K CB -0.165 31.845 32.500 -0.817 0.000 0.753 57 K HN 0.346 nan 8.250 nan 0.000 0.466 58 A N 1.078 123.781 122.820 -0.196 0.000 2.278 58 A HA 0.051 4.371 4.320 -0.000 0.000 0.212 58 A C 0.119 177.490 177.584 -0.354 0.000 1.213 58 A CA 0.118 52.008 52.037 -0.245 0.000 0.840 58 A CB -0.408 18.454 19.000 -0.230 0.000 0.866 58 A HN 0.445 nan 8.150 nan 0.000 0.489 59 H N -1.560 117.450 119.070 -0.101 0.000 2.567 59 H HA 0.329 4.885 4.556 -0.000 0.000 0.267 59 H C -0.487 174.811 175.328 -0.052 0.000 1.148 59 H CA -0.357 55.649 56.048 -0.069 0.000 1.031 59 H CB 0.482 30.207 29.762 -0.061 0.000 1.691 59 H HN 0.128 nan 8.280 nan 0.000 0.588 60 V N 2.062 121.986 119.914 0.017 0.000 2.530 60 V HA 0.004 4.124 4.120 -0.000 0.000 0.282 60 V C 1.233 177.342 176.094 0.025 0.000 1.048 60 V CA 0.194 62.520 62.300 0.042 0.000 0.997 60 V CB 1.177 33.060 31.823 0.100 0.000 0.987 60 V HN 0.519 nan 8.190 nan 0.000 0.477 61 L N 2.459 123.690 121.223 0.015 0.000 2.221 61 L HA 0.308 4.648 4.340 -0.000 0.000 0.202 61 L C 0.552 177.444 176.870 0.037 0.000 1.074 61 L CA 0.804 55.648 54.840 0.007 0.000 0.795 61 L CB 0.163 42.206 42.059 -0.027 0.000 0.960 61 L HN 0.689 nan 8.230 nan 0.000 0.458 62 D N -0.844 119.584 120.400 0.046 0.000 2.859 62 D HA 0.607 5.247 4.640 -0.000 0.000 0.223 62 D C -1.357 174.996 176.300 0.089 0.000 1.218 62 D CA -0.228 53.806 54.000 0.057 0.000 0.850 62 D CB 2.250 43.065 40.800 0.026 0.000 1.656 62 D HN 0.088 nan 8.370 nan 0.000 0.484 63 A N 2.328 125.198 122.820 0.084 0.000 2.381 63 A HA 0.615 4.935 4.320 -0.000 0.000 0.299 63 A C -1.420 176.114 177.584 -0.084 0.000 1.049 63 A CA -0.631 51.444 52.037 0.064 0.000 0.715 63 A CB 1.465 20.602 19.000 0.228 0.000 1.222 63 A HN 0.382 nan 8.150 nan 0.000 0.428 64 V N 3.644 123.488 119.914 -0.117 0.000 2.370 64 V HA 0.430 4.550 4.120 -0.000 0.000 0.283 64 V C -0.376 175.478 176.094 -0.401 0.000 1.023 64 V CA -0.142 61.986 62.300 -0.286 0.000 0.857 64 V CB 1.068 32.721 31.823 -0.283 0.000 0.985 64 V HN 0.713 nan 8.190 nan 0.000 0.443 65 I N 5.501 125.787 120.570 -0.473 0.000 2.355 65 I HA 0.421 4.591 4.170 -0.000 0.000 0.288 65 I C -0.944 174.920 176.117 -0.421 0.000 0.999 65 I CA -0.433 60.648 61.300 -0.365 0.000 1.163 65 I CB 1.100 38.902 38.000 -0.331 0.000 1.316 65 I HN 0.482 nan 8.210 nan 0.000 0.454 66 Y N 6.474 126.744 120.300 -0.051 0.000 2.326 66 Y HA 0.569 5.119 4.550 -0.000 0.000 0.337 66 Y C -0.126 175.768 175.900 -0.012 0.000 1.023 66 Y CA -0.647 57.438 58.100 -0.025 0.000 1.143 66 Y CB 0.950 39.403 38.460 -0.012 0.000 1.183 66 Y HN 0.320 nan 8.280 nan 0.000 0.485 67 L N 3.779 125.078 121.223 0.128 0.000 2.329 67 L HA 0.491 4.831 4.340 -0.000 0.000 0.279 67 L C 1.506 178.437 176.870 0.102 0.000 1.014 67 L CA -0.819 54.079 54.840 0.098 0.000 0.814 67 L CB 1.854 43.957 42.059 0.073 0.000 1.257 67 L HN 0.698 nan 8.230 nan 0.000 0.424 68 R N 0.759 121.317 120.500 0.097 0.000 2.127 68 R HA -0.119 4.221 4.340 -0.000 0.000 0.238 68 R C 0.211 176.546 176.300 0.058 0.000 1.134 68 R CA 1.451 57.599 56.100 0.081 0.000 0.975 68 R CB 0.266 30.617 30.300 0.086 0.000 0.865 68 R HN 0.745 nan 8.270 nan 0.000 0.447 72 D N 0.193 120.644 120.400 0.084 0.000 2.342 72 D HA 0.168 4.808 4.640 -0.000 0.000 0.221 72 D C 1.341 177.708 176.300 0.112 0.000 1.101 72 D CA -0.440 53.608 54.000 0.081 0.000 0.837 72 D CB 0.416 41.254 40.800 0.064 0.000 0.938 72 D HN 0.299 nan 8.370 nan 0.000 0.508 73 Y N 2.403 122.697 120.300 -0.010 0.000 2.070 73 Y HA -0.283 4.267 4.550 -0.000 0.000 0.280 73 Y C 2.320 178.214 175.900 -0.010 0.000 1.148 73 Y CA 1.933 60.019 58.100 -0.022 0.000 1.125 73 Y CB -0.443 38.001 38.460 -0.027 0.000 0.975 73 Y HN 0.021 nan 8.280 nan 0.000 0.492 74 A N 0.087 122.912 122.820 0.008 0.000 1.908 74 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 74 A C 1.592 179.137 177.584 -0.065 0.000 1.181 74 A CA 1.209 53.200 52.037 -0.076 0.000 0.627 74 A CB -0.900 18.106 19.000 0.010 0.000 0.818 74 A HN 0.613 nan 8.150 nan 0.000 0.445 78 G N 1.705 110.507 108.800 0.004 0.000 2.513 78 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.219 78 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.219 78 G C 1.393 176.332 174.900 0.064 0.000 1.160 78 G CA 2.029 47.147 45.100 0.030 0.000 0.767 78 G HN 0.201 nan 8.290 nan 0.000 0.571 79 V N -0.136 119.824 119.914 0.076 0.000 2.407 79 V HA -0.059 4.061 4.120 -0.000 0.000 0.245 79 V C 2.279 178.462 176.094 0.149 0.000 1.041 79 V CA 1.446 63.796 62.300 0.084 0.000 1.040 79 V CB -0.705 31.146 31.823 0.045 0.000 0.671 79 V HN 0.639 nan 8.190 nan 0.000 0.455 80 W N 1.845 123.142 121.300 -0.005 0.000 2.317 80 W HA -0.246 4.414 4.660 -0.000 0.000 0.318 80 W C 2.046 178.644 176.519 0.133 0.000 1.227 80 W CA 2.417 59.797 57.345 0.059 0.000 1.269 80 W CB -0.386 29.069 29.460 -0.008 0.000 1.155 80 W HN 0.352 nan 8.180 nan 0.000 0.484 81 D N 0.414 120.943 120.400 0.214 0.000 2.149 81 D HA -0.146 4.494 4.640 -0.000 0.000 0.198 81 D C 2.233 178.531 176.300 -0.003 0.000 0.990 81 D CA 2.011 56.065 54.000 0.090 0.000 0.839 81 D CB -0.816 40.050 40.800 0.110 0.000 0.948 81 D HN 0.203 nan 8.370 nan 0.000 0.460 82 A N -0.677 122.162 122.820 0.031 0.000 2.119 82 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 82 A C 1.949 179.541 177.584 0.014 0.000 1.152 82 A CA 0.566 52.612 52.037 0.016 0.000 0.708 82 A CB -0.682 18.340 19.000 0.036 0.000 0.805 82 A HN 0.373 nan 8.150 nan 0.000 0.460 83 W N 0.986 122.155 121.300 -0.218 0.000 2.574 83 W HA 0.156 4.816 4.660 -0.000 0.000 0.282 83 W C 0.827 177.132 176.519 -0.357 0.000 1.197 83 W CA 1.128 58.312 57.345 -0.269 0.000 1.376 83 W CB -0.263 29.024 29.460 -0.288 0.000 1.091 83 W HN 0.136 nan 8.180 nan 0.000 0.569 84 V N 1.879 121.510 119.914 -0.471 0.000 3.032 84 V HA 0.406 4.526 4.120 -0.000 0.000 0.307 84 V C 0.296 176.088 176.094 -0.503 0.000 1.097 84 V CA -0.708 61.193 62.300 -0.665 0.000 1.191 84 V CB -0.343 31.157 31.823 -0.539 0.000 0.964 84 V HN 0.301 nan 8.190 nan 0.000 0.494 85 A N 3.906 126.435 122.820 -0.486 0.000 2.362 85 A HA 0.727 5.046 4.320 -0.000 0.000 0.276 85 A C 0.720 178.170 177.584 -0.224 0.000 1.153 85 A CA -0.019 51.814 52.037 -0.340 0.000 0.813 85 A CB -0.127 18.674 19.000 -0.331 0.000 1.081 85 A HN 2.175 nan 8.150 nan 0.000 0.507 86 A N 2.129 124.845 122.820 -0.174 0.000 2.520 86 A HA 0.483 4.803 4.320 -0.000 0.000 0.245 86 A C 1.625 179.147 177.584 -0.105 0.000 1.072 86 A CA 0.655 52.621 52.037 -0.119 0.000 0.761 86 A CB -0.592 18.350 19.000 -0.096 0.000 1.004 86 A HN 2.698 nan 8.150 nan 0.000 0.499 87 G N 2.068 110.821 108.800 -0.080 0.000 2.189 87 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.267 87 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.267 87 G C 0.546 175.396 174.900 -0.083 0.000 0.975 87 G CA 0.843 45.901 45.100 -0.069 0.000 0.644 87 G HN 0.939 nan 8.290 nan 0.000 0.537 88 R N 0.761 121.196 120.500 -0.108 0.000 2.688 88 R HA 0.271 4.611 4.340 -0.000 0.000 0.396 88 R C 0.342 176.573 176.300 -0.115 0.000 1.081 88 R CA 0.366 56.389 56.100 -0.128 0.000 1.093 88 R CB 0.476 30.664 30.300 -0.186 0.000 1.338 88 R HN 0.438 nan 8.270 nan 0.000 0.613 89 T N -0.477 114.040 114.554 -0.060 0.000 2.889 89 T HA 0.432 4.782 4.350 -0.000 0.000 0.291 89 T C -1.562 173.173 174.700 0.057 0.000 0.995 89 T CA -1.357 60.741 62.100 -0.005 0.000 1.092 89 T CB 1.493 70.389 68.868 0.048 0.000 0.954 89 T HN -0.001 nan 8.240 nan 0.000 0.506 90 P HA 0.468 nan 4.420 nan 0.000 0.278 90 P C -0.428 176.957 177.300 0.142 0.000 1.266 90 P CA -0.762 62.420 63.100 0.137 0.000 0.807 90 P CB 0.457 32.280 31.700 0.204 0.000 1.094 91 A N 1.347 124.220 122.820 0.089 0.000 2.498 91 A HA 0.250 4.570 4.320 -0.000 0.000 0.239 91 A C 0.446 178.068 177.584 0.062 0.000 1.068 91 A CA 0.315 52.389 52.037 0.062 0.000 0.766 91 A CB -0.397 18.625 19.000 0.036 0.000 1.003 91 A HN 0.581 nan 8.150 nan 0.000 0.497 92 R N 0.531 121.041 120.500 0.017 0.000 2.698 92 R HA 0.651 4.991 4.340 -0.000 0.000 0.275 92 R C -1.211 175.031 176.300 -0.096 0.000 1.001 92 R CA -0.206 55.856 56.100 -0.062 0.000 0.896 92 R CB 2.193 32.429 30.300 -0.108 0.000 1.218 92 R HN 1.068 nan 8.270 nan 0.000 0.462 93 A N 1.751 124.477 122.820 -0.157 0.000 2.486 93 A HA 0.580 4.900 4.320 -0.000 0.000 0.300 93 A C -1.651 175.799 177.584 -0.224 0.000 1.048 93 A CA -0.604 51.339 52.037 -0.156 0.000 0.696 93 A CB 1.696 20.618 19.000 -0.130 0.000 1.278 93 A HN 0.753 nan 8.150 nan 0.000 0.405 94 C N 3.113 122.309 119.300 -0.172 0.000 2.381 94 C HA 0.804 5.264 4.460 -0.000 0.000 0.328 94 C C -0.485 174.418 174.990 -0.145 0.000 1.190 94 C CA 0.029 58.947 59.018 -0.166 0.000 1.369 94 C CB -0.307 27.418 27.740 -0.025 0.000 2.029 94 C HN 1.512 nan 8.230 nan 0.000 0.448 95 V N 2.867 122.686 119.914 -0.158 0.000 3.074 95 V HA 0.665 4.784 4.120 -0.000 0.000 0.314 95 V C -0.544 175.552 176.094 0.004 0.000 1.117 95 V CA -0.641 61.613 62.300 -0.076 0.000 1.014 95 V CB 1.783 33.582 31.823 -0.041 0.000 1.057 95 V HN 0.896 nan 8.190 nan 0.000 0.438 96 E N 1.227 121.442 120.200 0.025 0.000 2.200 96 E HA 0.696 5.046 4.350 -0.000 0.000 0.283 96 E C -0.509 176.152 176.600 0.101 0.000 1.015 96 E CA -0.311 56.123 56.400 0.057 0.000 0.819 96 E CB 1.346 31.058 29.700 0.020 0.000 1.081 96 E HN 1.278 nan 8.360 nan 0.000 0.397 97 A N 5.076 127.977 122.820 0.134 0.000 2.517 97 A HA 0.422 4.741 4.320 -0.000 0.000 0.297 97 A C -0.819 176.805 177.584 0.066 0.000 1.050 97 A CA -0.805 51.288 52.037 0.093 0.000 0.694 97 A CB 1.175 20.233 19.000 0.096 0.000 1.277 97 A HN 0.704 nan 8.150 nan 0.000 0.400 98 R N 1.072 121.592 120.500 0.034 0.000 2.543 98 R HA 0.480 4.820 4.340 -0.000 0.000 0.277 98 R C -0.499 175.818 176.300 0.028 0.000 1.074 98 R CA 0.018 56.138 56.100 0.034 0.000 1.076 98 R CB 0.339 30.648 30.300 0.014 0.000 0.993 98 R HN 0.636 nan 8.270 nan 0.000 0.459 99 L N 0.625 121.894 121.223 0.076 0.000 2.347 99 L HA 0.396 4.735 4.340 -0.000 0.000 0.268 99 L C 1.446 178.372 176.870 0.093 0.000 1.019 99 L CA -0.613 54.309 54.840 0.137 0.000 0.806 99 L CB 0.827 43.075 42.059 0.315 0.000 1.339 99 L HN 0.676 nan 8.230 nan 0.000 0.463 100 A N -0.157 122.756 122.820 0.155 0.000 2.070 100 A HA 0.008 4.328 4.320 -0.000 0.000 0.220 100 A C 0.954 178.344 177.584 -0.323 0.000 1.159 100 A CA 1.126 53.142 52.037 -0.036 0.000 0.656 100 A CB -0.300 18.751 19.000 0.084 0.000 0.800 100 A HN 0.660 nan 8.150 nan 0.000 0.453 101 R N -1.133 119.009 120.500 -0.596 0.000 2.686 101 R HA 0.325 4.665 4.340 -0.000 0.000 0.286 101 R C -2.117 173.955 176.300 -0.380 0.000 0.969 101 R CA -1.963 53.706 56.100 -0.718 0.000 0.898 101 R CB 1.595 31.018 30.300 -1.462 0.000 1.183 101 R HN -0.002 nan 8.270 nan 0.000 0.456 102 P HA -0.208 nan 4.420 nan 0.000 0.220 102 P C 0.636 177.900 177.300 -0.061 0.000 1.148 102 P CA 1.309 64.343 63.100 -0.110 0.000 0.803 102 P CB 0.328 31.974 31.700 -0.090 0.000 0.782 103 E N -1.479 118.659 120.200 -0.105 0.000 2.358 103 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 103 E C 0.112 176.811 176.600 0.165 0.000 1.010 103 E CA 0.204 56.607 56.400 0.005 0.000 0.856 103 E CB -0.628 29.067 29.700 -0.008 0.000 0.795 103 E HN 0.200 nan 8.360 nan 0.000 0.504 104 W N 2.195 123.497 121.300 0.004 0.000 2.368 104 W HA 0.222 4.882 4.660 -0.000 0.000 0.316 104 W C 1.369 177.893 176.519 0.010 0.000 1.375 104 W CA -0.715 56.633 57.345 0.006 0.000 1.261 104 W CB 0.375 29.835 29.460 0.000 0.000 1.298 104 W HN 0.058 nan 8.180 nan 0.000 0.539 105 R N 1.696 122.323 120.500 0.212 0.000 2.335 105 R HA 0.243 4.583 4.340 -0.000 0.000 0.210 105 R C -0.284 176.075 176.300 0.099 0.000 0.892 105 R CA 0.006 56.183 56.100 0.128 0.000 1.048 105 R CB 1.003 31.358 30.300 0.091 0.000 1.067 105 R HN 0.183 nan 8.270 nan 0.000 0.524 106 V N 0.931 120.891 119.914 0.077 0.000 2.932 106 V HA 0.336 4.456 4.120 -0.000 0.000 0.307 106 V C -1.876 174.210 176.094 -0.014 0.000 1.147 106 V CA -0.715 61.606 62.300 0.035 0.000 0.951 106 V CB 2.517 34.340 31.823 0.001 0.000 1.031 106 V HN 0.155 nan 8.190 nan 0.000 0.426 107 E N 5.155 125.372 120.200 0.029 0.000 2.292 107 E HA 0.656 5.006 4.350 -0.000 0.000 0.272 107 E C -1.807 174.830 176.600 0.062 0.000 0.881 107 E CA -0.688 55.711 56.400 -0.001 0.000 0.754 107 E CB 2.151 31.863 29.700 0.020 0.000 1.201 107 E HN 0.707 nan 8.360 nan 0.000 0.425 108 I N 3.600 124.170 120.570 0.001 0.000 2.465 108 I HA 0.350 4.520 4.170 -0.000 0.000 0.291 108 I C -0.694 175.443 176.117 0.033 0.000 1.014 108 I CA -0.899 60.402 61.300 0.001 0.000 1.093 108 I CB 1.974 39.959 38.000 -0.026 0.000 1.267 108 I HN 0.369 nan 8.210 nan 0.000 0.431 109 K N 7.410 127.845 120.400 0.058 0.000 2.394 109 K HA 0.588 4.908 4.320 -0.000 0.000 0.260 109 K C -1.477 175.168 176.600 0.075 0.000 0.967 109 K CA -0.405 55.933 56.287 0.085 0.000 0.855 109 K CB 1.089 33.689 32.500 0.166 0.000 1.101 109 K HN 0.461 nan 8.250 nan 0.000 0.433 110 I N 3.897 124.513 120.570 0.078 0.000 2.433 110 I HA 0.282 4.452 4.170 -0.000 0.000 0.292 110 I C -0.444 175.683 176.117 0.016 0.000 1.001 110 I CA -0.644 60.701 61.300 0.075 0.000 1.119 110 I CB 1.918 39.979 38.000 0.101 0.000 1.289 110 I HN 0.703 nan 8.210 nan 0.000 0.438 111 T N 5.284 119.813 114.554 -0.042 0.000 2.797 111 T HA 0.805 5.155 4.350 -0.000 0.000 0.279 111 T C -0.046 174.554 174.700 -0.167 0.000 0.991 111 T CA -0.503 61.451 62.100 -0.243 0.000 0.979 111 T CB 2.127 70.824 68.868 -0.286 0.000 0.943 111 T HN 0.781 nan 8.240 nan 0.000 0.444 112 A N 2.127 124.817 122.820 -0.216 0.000 2.552 112 A HA 0.950 5.270 4.320 -0.000 0.000 0.288 112 A C -0.792 176.727 177.584 -0.108 0.000 1.193 112 A CA -0.850 51.129 52.037 -0.096 0.000 0.713 112 A CB 1.257 20.239 19.000 -0.030 0.000 1.305 112 A HN 1.083 nan 8.150 nan 0.000 0.424 113 V N -1.794 118.103 119.914 -0.028 0.000 2.823 113 V HA 0.663 4.783 4.120 -0.000 0.000 0.312 113 V C -0.393 175.678 176.094 -0.038 0.000 1.072 113 V CA -1.116 61.170 62.300 -0.022 0.000 0.937 113 V CB 1.308 33.141 31.823 0.017 0.000 1.013 113 V HN 0.878 nan 8.190 nan 0.000 0.430 114 K N 2.272 122.635 120.400 -0.061 0.000 2.336 114 K HA 0.317 4.637 4.320 -0.000 0.000 0.262 114 K C 0.447 176.933 176.600 -0.190 0.000 0.992 114 K CA -0.231 55.990 56.287 -0.109 0.000 0.927 114 K CB 0.501 32.963 32.500 -0.063 0.000 0.956 114 K HN 0.675 nan 8.250 nan 0.000 0.495 115 R N 0.000 120.320 120.500 -0.300 0.000 2.786 115 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 115 R CA 0.000 55.871 56.100 -0.381 0.000 0.921 115 R CB 0.000 30.061 30.300 -0.398 0.000 0.687 115 R HN 0.000 nan 8.270 nan 0.000 0.535