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 1ltb_1_H DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.592 177.584 0.013 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.012 19.000 0.019 0.000 0.831 2 P HA 0.223 nan 4.420 nan 0.000 0.267 2 P C -0.424 176.882 177.300 0.009 0.000 1.200 2 P CA 0.274 63.383 63.100 0.015 0.000 0.772 2 P CB 0.760 32.477 31.700 0.027 0.000 0.855 3 Q N -0.111 119.691 119.800 0.003 0.000 2.247 3 Q HA 0.120 4.462 4.340 0.003 0.000 0.211 3 Q C 0.511 176.508 176.000 -0.005 0.000 0.861 3 Q CA 0.246 56.049 55.803 -0.000 0.000 0.949 3 Q CB 0.694 29.431 28.738 -0.002 0.000 1.115 3 Q HN 0.715 nan 8.270 nan 0.000 0.507 4 T N -3.842 110.708 114.554 -0.007 0.000 2.812 4 T HA 0.383 4.735 4.350 0.003 0.000 0.294 4 T C 0.552 175.240 174.700 -0.020 0.000 1.159 4 T CA -0.832 61.260 62.100 -0.015 0.000 1.008 4 T CB 0.955 69.813 68.868 -0.017 0.000 1.289 4 T HN 0.051 nan 8.240 nan 0.000 0.514 5 I N 0.853 121.403 120.570 -0.032 0.000 2.353 5 I HA -0.090 4.081 4.170 0.003 0.000 0.248 5 I C 2.474 178.561 176.117 -0.050 0.000 1.119 5 I CA 1.926 63.196 61.300 -0.049 0.000 1.417 5 I CB -0.198 37.763 38.000 -0.064 0.000 1.078 5 I HN 0.981 nan 8.210 nan 0.000 0.421 6 T N -2.210 112.318 114.554 -0.042 0.000 2.867 6 T HA -0.133 4.219 4.350 0.003 0.000 0.268 6 T C 1.626 176.312 174.700 -0.023 0.000 1.057 6 T CA 1.230 63.305 62.100 -0.041 0.000 1.136 6 T CB -0.431 68.414 68.868 -0.038 0.000 0.874 6 T HN 0.459 nan 8.240 nan 0.000 0.466 7 E N 0.852 121.044 120.200 -0.013 0.000 2.047 7 E HA 0.035 4.387 4.350 0.003 0.000 0.191 7 E C 2.214 178.828 176.600 0.023 0.000 0.987 7 E CA 0.865 57.266 56.400 0.001 0.000 0.799 7 E CB -0.283 29.418 29.700 0.001 0.000 0.752 7 E HN 0.393 nan 8.360 nan 0.000 0.449 8 L N 0.761 122.001 121.223 0.029 0.000 2.012 8 L HA -0.243 4.098 4.340 0.003 0.000 0.210 8 L C 2.640 179.588 176.870 0.129 0.000 1.073 8 L CA 1.237 56.126 54.840 0.081 0.000 0.748 8 L CB -0.308 41.772 42.059 0.034 0.000 0.891 8 L HN 0.342 nan 8.230 nan 0.000 0.431 9 c N -0.311 118.304 118.600 0.024 0.000 2.398 9 c HA -0.211 4.360 4.570 0.003 0.000 0.276 9 c C 3.018 177.160 174.090 0.086 0.000 1.222 9 c CA 1.652 57.979 56.329 -0.004 0.000 1.746 9 c CB -0.833 41.632 42.510 -0.076 0.000 2.039 9 c HN 0.654 nan 8.230 nan 0.000 0.470 10 S N 0.104 115.835 115.700 0.053 0.000 2.500 10 S HA -0.133 4.339 4.470 0.003 0.000 0.239 10 S C 1.233 175.860 174.600 0.045 0.000 0.989 10 S CA 1.026 59.251 58.200 0.041 0.000 0.951 10 S CB -0.475 62.732 63.200 0.011 0.000 0.759 10 S HN 0.750 nan 8.310 nan 0.000 0.523 11 E N -0.442 119.797 120.200 0.064 0.000 2.489 11 E HA 0.112 4.463 4.350 0.003 0.000 0.193 11 E C -0.764 175.656 176.600 -0.299 0.000 1.057 11 E CA 0.194 56.510 56.400 -0.139 0.000 0.866 11 E CB 0.238 29.782 29.700 -0.260 0.000 0.916 11 E HN 0.503 nan 8.360 nan 0.000 0.500 12 Y N -0.073 120.247 120.300 0.033 0.000 2.536 12 Y HA 0.390 4.941 4.550 0.002 0.000 0.347 12 Y C 0.379 176.334 175.900 0.092 0.000 1.000 12 Y CA -1.211 56.943 58.100 0.090 0.000 1.051 12 Y CB 1.196 39.727 38.460 0.119 0.000 1.259 12 Y HN -0.274 nan 8.280 nan 0.000 0.468 13 R N 0.978 121.653 120.500 0.292 0.000 2.490 13 R HA 0.225 4.567 4.340 0.003 0.000 0.278 13 R C -0.396 176.087 176.300 0.304 0.000 1.069 13 R CA -0.384 55.847 56.100 0.219 0.000 1.080 13 R CB 0.208 30.604 30.300 0.160 0.000 1.030 13 R HN 0.892 nan 8.270 nan 0.000 0.491 14 N N -0.608 118.220 118.700 0.212 0.000 2.783 14 N HA -0.184 4.558 4.740 0.003 0.000 0.247 14 N C -0.914 174.746 175.510 0.249 0.000 1.089 14 N CA 1.173 54.356 53.050 0.222 0.000 0.690 14 N CB -0.886 37.747 38.487 0.244 0.000 0.991 14 N HN 0.782 nan 8.380 nan 0.000 0.552 15 T N -2.364 112.272 114.554 0.137 0.000 2.926 15 T HA 0.733 5.085 4.350 0.003 0.000 0.289 15 T C -0.507 174.183 174.700 -0.017 0.000 1.054 15 T CA -0.812 61.297 62.100 0.015 0.000 1.015 15 T CB 2.779 71.588 68.868 -0.098 0.000 1.167 15 T HN 0.321 nan 8.240 nan 0.000 0.526 16 Q N 0.074 119.829 119.800 -0.075 0.000 2.578 16 Q HA 0.583 4.925 4.340 0.003 0.000 0.284 16 Q C -1.780 174.102 176.000 -0.198 0.000 0.960 16 Q CA -1.218 54.503 55.803 -0.137 0.000 0.809 16 Q CB 1.296 29.928 28.738 -0.176 0.000 1.462 16 Q HN 0.536 nan 8.270 nan 0.000 0.392 17 I N 1.978 122.408 120.570 -0.232 0.000 2.353 17 I HA 0.306 4.478 4.170 0.003 0.000 0.293 17 I C -0.916 174.994 176.117 -0.344 0.000 0.992 17 I CA -0.657 60.519 61.300 -0.207 0.000 1.268 17 I CB 0.561 38.479 38.000 -0.137 0.000 1.387 17 I HN 0.662 nan 8.210 nan 0.000 0.478 18 Y N 3.725 123.963 120.300 -0.103 0.000 2.417 18 Y HA 0.226 4.778 4.550 0.003 0.000 0.336 18 Y C 0.766 176.588 175.900 -0.129 0.000 0.961 18 Y CA -0.521 57.528 58.100 -0.085 0.000 1.215 18 Y CB 1.161 39.577 38.460 -0.072 0.000 1.120 18 Y HN 0.431 nan 8.280 nan 0.000 0.499 19 T N 5.305 119.871 114.554 0.019 0.000 2.769 19 T HA 0.111 4.463 4.350 0.003 0.000 0.293 19 T C 1.188 175.868 174.700 -0.034 0.000 0.931 19 T CA 0.183 62.270 62.100 -0.022 0.000 1.139 19 T CB 0.439 69.293 68.868 -0.023 0.000 0.881 19 T HN 0.490 nan 8.240 nan 0.000 0.532 20 I N 2.585 123.087 120.570 -0.112 0.000 2.962 20 I HA 0.128 4.299 4.170 0.003 0.000 0.246 20 I C 1.607 177.654 176.117 -0.117 0.000 1.091 20 I CA 0.563 61.730 61.300 -0.221 0.000 1.469 20 I CB -1.003 36.704 38.000 -0.489 0.000 1.324 20 I HN 0.821 nan 8.210 nan 0.000 0.461 21 N N 2.179 120.832 118.700 -0.078 0.000 2.727 21 N HA -0.224 4.518 4.740 0.003 0.000 0.249 21 N C -0.572 174.945 175.510 0.013 0.000 1.048 21 N CA 0.634 53.672 53.050 -0.021 0.000 0.714 21 N CB -0.404 38.074 38.487 -0.016 0.000 0.959 21 N HN 0.549 nan 8.380 nan 0.000 0.544 22 D N -0.489 119.936 120.400 0.041 0.000 2.692 22 D HA 0.361 5.002 4.640 0.003 0.000 0.303 22 D C -1.290 175.139 176.300 0.215 0.000 1.278 22 D CA -0.576 53.493 54.000 0.115 0.000 0.852 22 D CB 0.995 41.877 40.800 0.137 0.000 1.375 22 D HN 0.346 nan 8.370 nan 0.000 0.453 23 K N 0.673 121.216 120.400 0.238 0.000 2.118 23 K HA 0.617 4.939 4.320 0.003 0.000 0.254 23 K C -0.108 176.665 176.600 0.288 0.000 0.961 23 K CA -0.801 55.631 56.287 0.242 0.000 0.876 23 K CB 1.256 33.826 32.500 0.117 0.000 1.077 23 K HN 0.377 nan 8.250 nan 0.000 0.440 24 I N 3.004 123.674 120.570 0.165 0.000 2.775 24 I HA -0.141 4.031 4.170 0.003 0.000 0.290 24 I C 1.031 177.138 176.117 -0.018 0.000 1.203 24 I CA -0.090 61.099 61.300 -0.184 0.000 1.433 24 I CB 0.475 38.463 38.000 -0.019 0.000 1.354 24 I HN 0.692 nan 8.210 nan 0.000 0.579 25 L N 6.179 127.304 121.223 -0.162 0.000 2.202 25 L HA 0.107 4.449 4.340 0.003 0.000 0.205 25 L C 0.841 177.715 176.870 0.007 0.000 1.083 25 L CA 1.165 56.002 54.840 -0.003 0.000 0.790 25 L CB 0.060 42.108 42.059 -0.019 0.000 0.942 25 L HN 0.762 nan 8.230 nan 0.000 0.452 26 S N -2.016 113.587 115.700 -0.163 0.000 2.556 26 S HA 0.484 4.955 4.470 0.003 0.000 0.271 26 S C -1.373 172.992 174.600 -0.392 0.000 1.135 26 S CA -0.599 57.457 58.200 -0.240 0.000 0.858 26 S CB 1.350 64.460 63.200 -0.149 0.000 1.114 26 S HN 0.161 nan 8.310 nan 0.000 0.468 27 Y N 1.117 121.002 120.300 -0.693 0.000 2.386 27 Y HA 0.645 5.196 4.550 0.003 0.000 0.334 27 Y C -1.112 174.577 175.900 -0.351 0.000 1.002 27 Y CA -0.135 57.608 58.100 -0.596 0.000 1.068 27 Y CB 2.129 40.021 38.460 -0.947 0.000 1.203 27 Y HN 0.900 nan 8.280 nan 0.000 0.443 28 T N 6.096 120.264 114.554 -0.643 0.000 2.861 28 T HA 0.365 4.717 4.350 0.003 0.000 0.287 28 T C -1.482 172.837 174.700 -0.636 0.000 1.003 28 T CA -0.828 61.002 62.100 -0.450 0.000 0.977 28 T CB 1.727 70.436 68.868 -0.266 0.000 0.996 28 T HN 0.680 nan 8.240 nan 0.000 0.448 29 E N 1.319 121.282 120.200 -0.396 0.000 2.272 29 E HA 0.588 4.939 4.350 0.003 0.000 0.269 29 E C -1.366 175.157 176.600 -0.128 0.000 0.877 29 E CA -0.593 55.637 56.400 -0.283 0.000 0.755 29 E CB 1.679 31.304 29.700 -0.124 0.000 1.192 29 E HN 0.537 nan 8.360 nan 0.000 0.422 30 S N 3.631 119.275 115.700 -0.092 0.000 2.526 30 S HA 0.419 4.891 4.470 0.003 0.000 0.293 30 S C -0.013 174.569 174.600 -0.030 0.000 1.092 30 S CA -0.666 57.501 58.200 -0.055 0.000 0.980 30 S CB 0.916 64.082 63.200 -0.056 0.000 1.048 30 S HN 0.643 nan 8.310 nan 0.000 0.483 31 M N 3.261 122.852 119.600 -0.016 0.000 2.496 31 M HA 0.606 5.088 4.480 0.003 0.000 0.330 31 M C 0.207 176.503 176.300 -0.007 0.000 1.133 31 M CA -0.619 54.677 55.300 -0.007 0.000 0.964 31 M CB 0.447 33.047 32.600 0.001 0.000 1.401 31 M HN 0.450 nan 8.290 nan 0.000 0.520 32 A N 1.486 124.299 122.820 -0.012 0.000 2.401 32 A HA 0.661 4.983 4.320 0.003 0.000 0.259 32 A C 0.840 178.419 177.584 -0.008 0.000 1.103 32 A CA -0.129 51.901 52.037 -0.010 0.000 0.789 32 A CB -0.088 18.904 19.000 -0.014 0.000 1.035 32 A HN 0.621 nan 8.150 nan 0.000 0.491 33 G N 1.479 110.275 108.800 -0.006 0.000 2.178 33 G HA2 0.328 4.290 3.960 0.003 0.000 0.244 33 G HA3 0.328 4.290 3.960 0.003 0.000 0.244 33 G C 0.600 175.498 174.900 -0.005 0.000 1.213 33 G CA 0.348 45.446 45.100 -0.004 0.000 0.912 33 G HN 0.957 nan 8.290 nan 0.000 0.474 34 K N 0.640 121.039 120.400 -0.003 0.000 3.584 34 K HA -0.194 4.128 4.320 0.003 0.000 0.300 34 K C 0.941 177.539 176.600 -0.003 0.000 1.285 34 K CA 1.700 57.986 56.287 -0.002 0.000 1.008 34 K CB -0.947 31.550 32.500 -0.004 0.000 1.271 34 K HN 0.712 nan 8.250 nan 0.000 0.447 35 R N 1.367 121.863 120.500 -0.007 0.000 2.903 35 R HA 0.121 4.463 4.340 0.003 0.000 0.363 35 R C -0.802 175.489 176.300 -0.015 0.000 1.161 35 R CA -0.278 55.815 56.100 -0.011 0.000 1.109 35 R CB 0.474 30.763 30.300 -0.017 0.000 1.399 35 R HN 0.094 nan 8.270 nan 0.000 0.587 36 E N 2.711 122.907 120.200 -0.007 0.000 1.865 36 E HA 0.113 4.465 4.350 0.003 0.000 0.269 36 E C 0.328 176.920 176.600 -0.013 0.000 1.177 36 E CA 0.187 56.582 56.400 -0.009 0.000 0.932 36 E CB 0.401 30.101 29.700 -0.000 0.000 1.066 36 E HN 0.317 nan 8.360 nan 0.000 0.405 37 M N -1.064 118.518 119.600 -0.031 0.000 3.079 37 M HA 0.707 5.188 4.480 0.003 0.000 0.277 37 M C -1.268 174.980 176.300 -0.087 0.000 1.317 37 M CA -1.236 54.041 55.300 -0.039 0.000 0.793 37 M CB 1.538 34.121 32.600 -0.028 0.000 1.690 37 M HN -0.012 nan 8.290 nan 0.000 0.451 38 V N 1.360 121.214 119.914 -0.101 0.000 2.709 38 V HA 0.644 4.765 4.120 0.003 0.000 0.308 38 V C -1.118 174.879 176.094 -0.161 0.000 1.062 38 V CA -0.490 61.690 62.300 -0.200 0.000 0.901 38 V CB 2.328 34.061 31.823 -0.150 0.000 1.003 38 V HN 0.721 nan 8.190 nan 0.000 0.425 39 I N 5.843 126.267 120.570 -0.244 0.000 2.498 39 I HA 0.616 4.788 4.170 0.003 0.000 0.290 39 I C -0.616 175.382 176.117 -0.198 0.000 1.032 39 I CA -0.575 60.629 61.300 -0.160 0.000 1.073 39 I CB 1.939 39.849 38.000 -0.150 0.000 1.251 39 I HN 0.580 nan 8.210 nan 0.000 0.426 40 I N 2.170 122.682 120.570 -0.098 0.000 2.689 40 I HA 0.814 4.986 4.170 0.003 0.000 0.299 40 I C -0.206 175.798 176.117 -0.188 0.000 1.059 40 I CA -0.403 60.801 61.300 -0.159 0.000 1.055 40 I CB 2.304 40.244 38.000 -0.100 0.000 1.243 40 I HN 0.569 nan 8.210 nan 0.000 0.425 41 T N 0.968 115.333 114.554 -0.316 0.000 2.924 41 T HA 0.753 5.105 4.350 0.003 0.000 0.291 41 T C -0.904 173.567 174.700 -0.382 0.000 1.045 41 T CA -0.519 61.433 62.100 -0.247 0.000 1.015 41 T CB 1.622 70.395 68.868 -0.159 0.000 1.103 41 T HN 0.470 nan 8.240 nan 0.000 0.496 42 F N 0.320 120.263 119.950 -0.011 0.000 2.593 42 F HA 0.614 5.143 4.527 0.003 0.000 0.320 42 F C 1.374 177.180 175.800 0.010 0.000 1.060 42 F CA -1.384 56.636 58.000 0.033 0.000 0.940 42 F CB 2.008 41.048 39.000 0.068 0.000 1.268 42 F HN 0.539 nan 8.300 nan 0.000 0.475 43 K N 0.664 121.208 120.400 0.239 0.000 2.160 43 K HA -0.153 4.169 4.320 0.003 0.000 0.206 43 K C 1.955 178.617 176.600 0.102 0.000 1.047 43 K CA 1.933 58.298 56.287 0.130 0.000 0.930 43 K CB -0.447 32.122 32.500 0.116 0.000 0.720 43 K HN 0.614 nan 8.250 nan 0.000 0.450 44 S N -1.775 114.001 115.700 0.127 0.000 2.500 44 S HA 0.002 4.474 4.470 0.003 0.000 0.239 44 S C 1.547 176.178 174.600 0.051 0.000 0.989 44 S CA 1.078 59.326 58.200 0.080 0.000 0.951 44 S CB -0.327 62.916 63.200 0.072 0.000 0.759 44 S HN 0.511 nan 8.310 nan 0.000 0.523 45 G N 0.258 109.085 108.800 0.046 0.000 2.232 45 G HA2 -0.190 3.772 3.960 0.003 0.000 0.226 45 G HA3 -0.190 3.772 3.960 0.003 0.000 0.226 45 G C -0.164 174.696 174.900 -0.067 0.000 0.996 45 G CA -0.007 45.090 45.100 -0.005 0.000 0.626 45 G HN 0.532 nan 8.290 nan 0.000 0.509 46 E N 1.031 121.169 120.200 -0.102 0.000 2.390 46 E HA 0.538 4.890 4.350 0.003 0.000 0.261 46 E C -0.173 176.156 176.600 -0.452 0.000 1.076 46 E CA 0.363 56.551 56.400 -0.354 0.000 0.905 46 E CB 1.070 30.471 29.700 -0.498 0.000 0.984 46 E HN 0.172 nan 8.360 nan 0.000 0.427 47 T N 2.008 116.147 114.554 -0.691 0.000 2.876 47 T HA 0.614 4.966 4.350 0.003 0.000 0.289 47 T C -0.926 173.247 174.700 -0.879 0.000 1.014 47 T CA -0.488 61.280 62.100 -0.553 0.000 0.986 47 T CB 0.392 69.095 68.868 -0.275 0.000 1.021 47 T HN 0.186 nan 8.240 nan 0.000 0.458 48 F N 1.598 121.545 119.950 -0.004 0.000 2.599 48 F HA 0.593 5.121 4.527 0.002 0.000 0.311 48 F C 0.124 175.924 175.800 -0.000 0.000 1.076 48 F CA -1.036 56.971 58.000 0.012 0.000 0.937 48 F CB 2.010 41.042 39.000 0.054 0.000 1.282 48 F HN 0.498 nan 8.300 nan 0.000 0.460 49 Q N -0.073 119.863 119.800 0.226 0.000 2.496 49 Q HA 0.883 5.224 4.340 0.003 0.000 0.286 49 Q C -2.062 174.016 176.000 0.129 0.000 1.103 49 Q CA -1.164 54.708 55.803 0.115 0.000 0.813 49 Q CB 2.616 31.395 28.738 0.067 0.000 1.444 49 Q HN 0.407 nan 8.270 nan 0.000 0.443 50 V N 1.472 121.430 119.914 0.073 0.000 2.378 50 V HA 0.233 4.355 4.120 0.003 0.000 0.288 50 V C -0.331 175.793 176.094 0.050 0.000 1.016 50 V CA -0.669 61.672 62.300 0.069 0.000 0.840 50 V CB 1.119 32.966 31.823 0.040 0.000 0.994 50 V HN 0.772 nan 8.190 nan 0.000 0.431 51 E N 2.395 122.638 120.200 0.071 0.000 2.467 51 E HA 0.095 4.447 4.350 0.003 0.000 0.264 51 E C -0.246 176.384 176.600 0.051 0.000 1.020 51 E CA -0.172 56.269 56.400 0.069 0.000 0.945 51 E CB 0.801 30.567 29.700 0.109 0.000 0.942 51 E HN 0.532 nan 8.360 nan 0.000 0.449 52 V N 4.695 124.646 119.914 0.061 0.000 2.673 52 V HA 0.011 4.133 4.120 0.003 0.000 0.303 52 V C -1.957 174.220 176.094 0.137 0.000 1.046 52 V CA -1.115 61.222 62.300 0.061 0.000 1.126 52 V CB 0.040 31.890 31.823 0.044 0.000 0.934 52 V HN 0.644 nan 8.190 nan 0.000 0.487 53 P HA 0.479 nan 4.420 nan 0.000 0.271 53 P C 0.306 177.739 177.300 0.222 0.000 1.218 53 P CA 0.409 63.652 63.100 0.238 0.000 0.780 53 P CB 0.913 32.673 31.700 0.099 0.000 0.901 54 G N -0.186 108.764 108.800 0.251 0.000 2.588 54 G HA2 0.353 4.315 3.960 0.003 0.000 0.281 54 G HA3 0.353 4.315 3.960 0.003 0.000 0.281 54 G C -1.340 173.500 174.900 -0.101 0.000 1.223 54 G CA -0.465 44.631 45.100 -0.006 0.000 0.871 54 G HN 0.252 nan 8.290 nan 0.000 0.492 55 S N 0.685 116.295 115.700 -0.149 0.000 2.790 55 S HA 0.460 4.932 4.470 0.003 0.000 0.202 55 S C -0.273 174.196 174.600 -0.218 0.000 1.383 55 S CA -0.286 57.830 58.200 -0.139 0.000 1.026 55 S CB 0.943 64.098 63.200 -0.074 0.000 1.253 55 S HN 0.472 nan 8.310 nan 0.000 0.489 56 Q N 0.073 119.651 119.800 -0.369 0.000 1.859 56 Q HA 0.194 4.536 4.340 0.003 0.000 0.180 56 Q C -0.800 175.007 176.000 -0.321 0.000 0.765 56 Q CA -0.109 55.461 55.803 -0.388 0.000 0.888 56 Q CB 0.275 28.683 28.738 -0.550 0.000 1.230 56 Q HN 0.690 nan 8.270 nan 0.000 0.402 57 H N 0.601 119.649 119.070 -0.035 0.000 2.840 57 H HA 0.522 5.079 4.556 0.003 0.000 0.340 57 H C -0.215 175.113 175.328 -0.000 0.000 1.004 57 H CA -1.236 54.801 56.048 -0.018 0.000 1.288 57 H CB 1.913 31.666 29.762 -0.016 0.000 1.607 57 H HN 0.178 nan 8.280 nan 0.000 0.522 58 I N -0.322 120.328 120.570 0.134 0.000 2.882 58 I HA 0.070 4.242 4.170 0.003 0.000 0.286 58 I C 0.579 176.744 176.117 0.080 0.000 1.139 58 I CA -0.339 61.012 61.300 0.085 0.000 1.379 58 I CB 0.967 39.012 38.000 0.075 0.000 1.410 58 I HN 0.601 nan 8.210 nan 0.000 0.594 59 D N 2.724 123.158 120.400 0.057 0.000 2.158 59 D HA -0.158 4.484 4.640 0.003 0.000 0.197 59 D C 2.004 178.327 176.300 0.038 0.000 0.995 59 D CA 1.564 55.590 54.000 0.045 0.000 0.846 59 D CB -0.095 40.725 40.800 0.034 0.000 0.941 59 D HN 0.716 nan 8.370 nan 0.000 0.456 60 S N 0.582 116.306 115.700 0.040 0.000 2.402 60 S HA -0.128 4.344 4.470 0.003 0.000 0.229 60 S C 1.950 176.569 174.600 0.031 0.000 1.021 60 S CA 0.698 58.919 58.200 0.035 0.000 0.974 60 S CB -0.026 63.199 63.200 0.042 0.000 0.800 60 S HN 0.334 nan 8.310 nan 0.000 0.484 61 Q N 0.365 120.187 119.800 0.037 0.000 2.172 61 Q HA -0.016 4.326 4.340 0.003 0.000 0.200 61 Q C 1.853 177.833 176.000 -0.034 0.000 0.964 61 Q CA 0.683 56.491 55.803 0.008 0.000 0.855 61 Q CB 0.005 28.750 28.738 0.011 0.000 0.918 61 Q HN 0.260 nan 8.270 nan 0.000 0.444 62 K N 1.127 121.521 120.400 -0.009 0.000 2.097 62 K HA -0.113 4.208 4.320 0.003 0.000 0.206 62 K C 1.790 178.384 176.600 -0.010 0.000 1.049 62 K CA 1.183 57.461 56.287 -0.016 0.000 0.933 62 K CB -0.159 32.351 32.500 0.017 0.000 0.717 62 K HN 0.209 nan 8.250 nan 0.000 0.442 63 K N 0.598 120.999 120.400 0.003 0.000 2.062 63 K HA 0.022 4.344 4.320 0.003 0.000 0.205 63 K C 2.214 178.815 176.600 0.000 0.000 1.051 63 K CA 1.091 57.381 56.287 0.005 0.000 0.941 63 K CB -0.175 32.331 32.500 0.010 0.000 0.719 63 K HN 0.095 nan 8.250 nan 0.000 0.440 64 A N 1.574 124.393 122.820 -0.001 0.000 2.019 64 A HA -0.099 4.223 4.320 0.003 0.000 0.219 64 A C 2.082 179.660 177.584 -0.009 0.000 1.164 64 A CA 1.049 53.086 52.037 -0.001 0.000 0.644 64 A CB -0.512 18.491 19.000 0.005 0.000 0.805 64 A HN 0.161 nan 8.150 nan 0.000 0.449 65 I N -0.585 119.967 120.570 -0.030 0.000 2.233 65 I HA -0.150 4.022 4.170 0.003 0.000 0.243 65 I C 2.277 178.387 176.117 -0.012 0.000 1.093 65 I CA 0.951 62.227 61.300 -0.040 0.000 1.380 65 I CB -0.294 37.642 38.000 -0.107 0.000 1.067 65 I HN 0.243 nan 8.210 nan 0.000 0.413 66 E N 0.648 120.844 120.200 -0.007 0.000 2.160 66 E HA -0.260 4.092 4.350 0.003 0.000 0.195 66 E C 2.091 178.701 176.600 0.017 0.000 0.991 66 E CA 1.033 57.438 56.400 0.009 0.000 0.810 66 E CB -0.436 29.270 29.700 0.009 0.000 0.742 66 E HN 0.425 nan 8.360 nan 0.000 0.466 67 R N 0.040 120.548 120.500 0.013 0.000 2.075 67 R HA -0.101 4.241 4.340 0.003 0.000 0.232 67 R C 2.278 178.592 176.300 0.023 0.000 1.126 67 R CA 1.437 57.547 56.100 0.016 0.000 0.963 67 R CB -0.152 30.155 30.300 0.011 0.000 0.858 67 R HN 0.069 nan 8.270 nan 0.000 0.435 68 M N 1.191 120.804 119.600 0.020 0.000 2.159 68 M HA -0.107 4.375 4.480 0.003 0.000 0.263 68 M C 1.529 177.860 176.300 0.051 0.000 1.063 68 M CA 1.783 57.099 55.300 0.027 0.000 1.110 68 M CB -0.006 32.605 32.600 0.017 0.000 1.374 68 M HN -0.020 nan 8.290 nan 0.000 0.411 69 K N -0.240 120.192 120.400 0.053 0.000 2.211 69 K HA -0.124 4.198 4.320 0.003 0.000 0.203 69 K C 1.468 178.131 176.600 0.105 0.000 1.050 69 K CA 1.288 57.627 56.287 0.086 0.000 0.945 69 K CB -0.206 32.335 32.500 0.068 0.000 0.732 69 K HN 0.382 nan 8.250 nan 0.000 0.451 70 D N 0.149 120.589 120.400 0.066 0.000 2.084 70 D HA -0.107 4.535 4.640 0.003 0.000 0.196 70 D C 1.854 178.181 176.300 0.045 0.000 0.985 70 D CA 1.366 55.396 54.000 0.050 0.000 0.826 70 D CB -0.541 40.278 40.800 0.031 0.000 0.978 70 D HN 0.060 nan 8.370 nan 0.000 0.456 71 T N 1.307 115.887 114.554 0.043 0.000 2.699 71 T HA -0.111 4.240 4.350 0.003 0.000 0.268 71 T C 2.154 176.891 174.700 0.062 0.000 1.036 71 T CA 0.770 62.894 62.100 0.040 0.000 1.147 71 T CB -0.315 68.574 68.868 0.034 0.000 0.862 71 T HN 0.127 nan 8.240 nan 0.000 0.446 72 L N 0.188 121.471 121.223 0.100 0.000 2.217 72 L HA 0.054 4.396 4.340 0.003 0.000 0.211 72 L C 2.821 179.771 176.870 0.134 0.000 1.107 72 L CA 0.913 55.842 54.840 0.149 0.000 0.783 72 L CB -0.476 41.704 42.059 0.202 0.000 0.919 72 L HN 0.145 nan 8.230 nan 0.000 0.442 73 R N 0.986 121.529 120.500 0.072 0.000 2.066 73 R HA -0.138 4.203 4.340 0.003 0.000 0.232 73 R C 2.310 178.542 176.300 -0.114 0.000 1.131 73 R CA 1.474 57.462 56.100 -0.186 0.000 0.955 73 R CB -0.182 30.045 30.300 -0.123 0.000 0.851 73 R HN 0.248 nan 8.270 nan 0.000 0.432 74 I N 0.587 121.132 120.570 -0.042 0.000 2.179 74 I HA -0.272 3.900 4.170 0.003 0.000 0.242 74 I C 2.503 178.600 176.117 -0.034 0.000 1.088 74 I CA 1.872 63.147 61.300 -0.042 0.000 1.357 74 I CB -0.467 37.521 38.000 -0.019 0.000 1.051 74 I HN 0.405 nan 8.210 nan 0.000 0.409 75 T N -1.257 113.302 114.554 0.009 0.000 2.746 75 T HA -0.276 4.076 4.350 0.003 0.000 0.267 75 T C 1.895 176.609 174.700 0.024 0.000 1.039 75 T CA 1.313 63.428 62.100 0.026 0.000 1.142 75 T CB -0.859 68.050 68.868 0.069 0.000 0.866 75 T HN 0.392 nan 8.240 nan 0.000 0.444 76 Y N 2.432 122.694 120.300 -0.064 0.000 2.049 76 Y HA -0.003 4.549 4.550 0.003 0.000 0.277 76 Y C 2.199 178.034 175.900 -0.107 0.000 1.143 76 Y CA 1.054 59.099 58.100 -0.090 0.000 1.115 76 Y CB -0.842 37.523 38.460 -0.158 0.000 0.975 76 Y HN 0.150 nan 8.280 nan 0.000 0.487 77 L N -0.107 120.896 121.223 -0.367 0.000 2.137 77 L HA -0.261 4.080 4.340 0.003 0.000 0.213 77 L C 2.220 178.903 176.870 -0.311 0.000 1.085 77 L CA 2.228 56.825 54.840 -0.406 0.000 0.760 77 L CB -0.889 41.050 42.059 -0.200 0.000 0.893 77 L HN 0.531 nan 8.230 nan 0.000 0.434 78 T N -5.057 109.374 114.554 -0.205 0.000 3.086 78 T HA 0.103 4.455 4.350 0.003 0.000 0.250 78 T C 0.602 175.229 174.700 -0.122 0.000 1.074 78 T CA -0.200 61.818 62.100 -0.136 0.000 0.988 78 T CB 0.111 68.931 68.868 -0.080 0.000 0.988 78 T HN 0.355 nan 8.240 nan 0.000 0.530 79 E N 0.983 121.089 120.200 -0.157 0.000 2.389 79 E HA -0.138 4.213 4.350 0.003 0.000 0.243 79 E C -0.748 175.834 176.600 -0.030 0.000 1.154 79 E CA 0.329 56.671 56.400 -0.097 0.000 0.723 79 E CB -2.095 27.549 29.700 -0.093 0.000 1.261 79 E HN 0.518 nan 8.360 nan 0.000 0.390 80 T N 0.799 115.345 114.554 -0.013 0.000 2.910 80 T HA 0.250 4.602 4.350 0.003 0.000 0.293 80 T C 0.414 175.146 174.700 0.054 0.000 1.015 80 T CA -0.303 61.805 62.100 0.014 0.000 1.094 80 T CB 0.992 69.867 68.868 0.011 0.000 0.968 80 T HN 0.050 nan 8.240 nan 0.000 0.521 81 K N 2.563 122.994 120.400 0.051 0.000 2.227 81 K HA 0.421 4.743 4.320 0.003 0.000 0.280 81 K C -0.269 176.368 176.600 0.062 0.000 1.041 81 K CA -0.356 55.972 56.287 0.068 0.000 0.905 81 K CB 0.946 33.474 32.500 0.045 0.000 1.068 81 K HN 0.494 nan 8.250 nan 0.000 0.470 82 I N 2.497 123.121 120.570 0.091 0.000 2.365 82 I HA -0.020 4.152 4.170 0.003 0.000 0.291 82 I C 1.060 177.178 176.117 0.002 0.000 1.004 82 I CA -0.124 61.212 61.300 0.059 0.000 1.311 82 I CB 1.345 39.418 38.000 0.123 0.000 1.401 82 I HN 0.734 nan 8.210 nan 0.000 0.491 83 D N 5.374 125.764 120.400 -0.017 0.000 2.154 83 D HA 0.045 4.687 4.640 0.003 0.000 0.211 83 D C 0.074 176.337 176.300 -0.060 0.000 0.977 83 D CA 1.590 55.571 54.000 -0.032 0.000 0.869 83 D CB 0.515 41.300 40.800 -0.026 0.000 1.022 83 D HN 0.426 nan 8.370 nan 0.000 0.461 84 K N -0.454 119.903 120.400 -0.072 0.000 2.527 84 K HA 0.483 4.805 4.320 0.003 0.000 0.260 84 K C -1.206 175.322 176.600 -0.120 0.000 0.937 84 K CA -0.642 55.591 56.287 -0.090 0.000 0.826 84 K CB 2.661 35.117 32.500 -0.074 0.000 1.359 84 K HN -0.001 nan 8.250 nan 0.000 0.434 85 L N 1.330 122.460 121.223 -0.155 0.000 2.334 85 L HA 0.554 4.896 4.340 0.003 0.000 0.273 85 L C -0.677 176.087 176.870 -0.177 0.000 1.013 85 L CA -1.057 53.650 54.840 -0.222 0.000 0.816 85 L CB 1.864 43.660 42.059 -0.437 0.000 1.278 85 L HN 0.695 nan 8.230 nan 0.000 0.431 86 c N 4.330 122.799 118.600 -0.218 0.000 2.322 86 c HA 0.839 5.411 4.570 0.003 0.000 0.324 86 c C -0.215 173.693 174.090 -0.303 0.000 1.284 86 c CA -0.398 55.791 56.329 -0.234 0.000 1.606 86 c CB 0.311 42.657 42.510 -0.273 0.000 2.251 86 c HN 0.608 nan 8.230 nan 0.000 0.502 87 V N 3.415 123.202 119.914 -0.211 0.000 2.962 87 V HA 0.684 4.805 4.120 0.003 0.000 0.313 87 V C -0.888 175.158 176.094 -0.081 0.000 1.099 87 V CA -0.871 61.337 62.300 -0.154 0.000 0.971 87 V CB 1.660 33.522 31.823 0.065 0.000 1.028 87 V HN 0.923 nan 8.190 nan 0.000 0.430 88 W N 3.690 125.029 121.300 0.064 0.000 2.387 88 W HA 0.318 4.979 4.660 0.002 0.000 0.310 88 W C 0.551 177.137 176.519 0.111 0.000 1.181 88 W CA -0.210 57.179 57.345 0.072 0.000 1.333 88 W CB 1.062 30.556 29.460 0.056 0.000 1.286 88 W HN 1.014 nan 8.180 nan 0.000 0.455 89 N N 0.950 119.838 118.700 0.313 0.000 2.336 89 N HA -0.151 4.590 4.740 0.003 0.000 0.189 89 N C 0.355 175.980 175.510 0.193 0.000 1.113 89 N CA 0.033 53.234 53.050 0.251 0.000 0.858 89 N CB -0.720 37.894 38.487 0.212 0.000 0.970 89 N HN 0.481 nan 8.380 nan 0.000 0.471 90 N N 0.271 119.082 118.700 0.186 0.000 2.509 90 N HA 0.040 4.781 4.740 0.003 0.000 0.239 90 N C -0.610 174.958 175.510 0.095 0.000 1.215 90 N CA -0.225 52.897 53.050 0.119 0.000 0.882 90 N CB 0.155 38.698 38.487 0.093 0.000 1.189 90 N HN -0.013 nan 8.380 nan 0.000 0.490 91 K N 0.110 120.580 120.400 0.117 0.000 2.533 91 K HA 0.365 4.687 4.320 0.003 0.000 0.272 91 K C -1.191 175.463 176.600 0.089 0.000 0.985 91 K CA -0.568 55.774 56.287 0.091 0.000 0.876 91 K CB 2.202 34.769 32.500 0.112 0.000 1.452 91 K HN -0.066 nan 8.250 nan 0.000 0.439 92 T N 2.988 117.577 114.554 0.058 0.000 2.890 92 T HA 0.367 4.719 4.350 0.003 0.000 0.295 92 T C -2.393 172.321 174.700 0.024 0.000 0.993 92 T CA -1.178 60.944 62.100 0.036 0.000 0.979 92 T CB 1.581 70.461 68.868 0.021 0.000 0.967 92 T HN 0.369 nan 8.240 nan 0.000 0.441 93 P HA 0.113 nan 4.420 nan 0.000 0.270 93 P C 0.045 177.396 177.300 0.086 0.000 1.223 93 P CA -0.403 62.701 63.100 0.006 0.000 0.785 93 P CB 0.628 32.305 31.700 -0.037 0.000 0.923 94 N N -0.307 118.466 118.700 0.120 0.000 2.283 94 N HA 0.024 4.765 4.740 0.003 0.000 0.236 94 N C 0.132 175.849 175.510 0.344 0.000 1.252 94 N CA 0.476 53.688 53.050 0.269 0.000 0.856 94 N CB 0.194 38.913 38.487 0.388 0.000 1.099 94 N HN 0.331 nan 8.380 nan 0.000 0.444 95 S N 1.617 117.529 115.700 0.352 0.000 2.454 95 S HA 0.369 4.840 4.470 0.003 0.000 0.306 95 S C -0.106 174.683 174.600 0.315 0.000 1.100 95 S CA -0.803 57.610 58.200 0.354 0.000 1.087 95 S CB 0.466 63.898 63.200 0.386 0.000 1.019 95 S HN 0.309 nan 8.310 nan 0.000 0.480 96 I N 4.541 125.223 120.570 0.186 0.000 2.598 96 I HA 0.110 4.282 4.170 0.003 0.000 0.284 96 I C 1.203 177.267 176.117 -0.088 0.000 1.140 96 I CA -0.128 61.165 61.300 -0.011 0.000 1.420 96 I CB 1.005 39.001 38.000 -0.005 0.000 1.387 96 I HN 0.856 nan 8.210 nan 0.000 0.553 97 A N 5.621 128.188 122.820 -0.421 0.000 1.993 97 A HA 0.686 5.008 4.320 0.003 0.000 0.207 97 A C 0.800 178.134 177.584 -0.416 0.000 1.224 97 A CA 0.797 52.368 52.037 -0.777 0.000 0.749 97 A CB 0.281 18.443 19.000 -1.396 0.000 0.884 97 A HN 0.774 nan 8.150 nan 0.000 0.467 98 A N -1.292 121.341 122.820 -0.312 0.000 2.601 98 A HA 0.679 5.001 4.320 0.003 0.000 0.291 98 A C -1.315 176.172 177.584 -0.160 0.000 1.075 98 A CA -0.147 51.768 52.037 -0.203 0.000 0.671 98 A CB 0.546 19.424 19.000 -0.203 0.000 1.277 98 A HN 0.753 nan 8.150 nan 0.000 0.417 99 I N 0.413 120.920 120.570 -0.105 0.000 2.913 99 I HA 0.733 4.905 4.170 0.003 0.000 0.302 99 I C -0.766 175.317 176.117 -0.056 0.000 1.246 99 I CA -0.281 60.970 61.300 -0.082 0.000 1.010 99 I CB 2.376 40.346 38.000 -0.050 0.000 1.259 99 I HN 1.150 nan 8.210 nan 0.000 0.434 100 S N 5.998 121.669 115.700 -0.047 0.000 2.546 100 S HA 0.801 5.273 4.470 0.003 0.000 0.274 100 S C -1.099 173.490 174.600 -0.019 0.000 1.121 100 S CA -0.850 57.330 58.200 -0.033 0.000 0.887 100 S CB 2.112 65.288 63.200 -0.039 0.000 1.094 100 S HN 0.597 nan 8.310 nan 0.000 0.474 101 M N 1.853 121.447 119.600 -0.009 0.000 2.518 101 M HA 0.570 5.052 4.480 0.003 0.000 0.300 101 M C -0.715 175.583 176.300 -0.004 0.000 1.175 101 M CA -0.392 54.908 55.300 -0.001 0.000 0.890 101 M CB 2.728 35.332 32.600 0.008 0.000 1.710 101 M HN 0.628 nan 8.290 nan 0.000 0.453 102 K N 1.374 121.773 120.400 -0.002 0.000 2.318 102 K HA 0.586 4.907 4.320 0.003 0.000 0.249 102 K C -1.409 175.191 176.600 -0.000 0.000 0.942 102 K CA -0.661 55.623 56.287 -0.004 0.000 0.808 102 K CB 2.658 35.155 32.500 -0.006 0.000 1.189 102 K HN 0.750 nan 8.250 nan 0.000 0.428 103 N N 0.000 118.699 118.700 -0.001 0.000 1.763 103 N HA 0.000 4.742 4.740 0.003 0.000 0.220 103 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 103 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667