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 3pro_1_C DATA FIRST_RESID 6 DATA SEQUENCE PQLKFAMQRD LGIFPTQLPQ YLQTEKLART QAAAIEREFG AQFAGSWIER DATA SEQUENCE NEDGSFKLVA ATSGARKSST LGGVEVRNVR YSLKQLQSAM EQLDAGANAX DATA SEQUENCE XXXXXXXLDG VQSWYVDPRS NAVVVKVDDG ATDAGVDFVA LSGADSAQVR DATA SEQUENCE IESSPGKL 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 6 P HA 0.000 nan 4.420 nan 0.000 0.216 6 P C 0.000 177.329 177.300 0.048 0.000 1.155 6 P CA 0.000 63.119 63.100 0.032 0.000 0.800 6 P CB 0.000 31.712 31.700 0.020 0.000 0.726 7 Q N 0.334 120.158 119.800 0.040 0.000 2.437 7 Q HA 0.158 4.498 4.340 -0.001 0.000 0.210 7 Q C 1.952 178.010 176.000 0.097 0.000 0.972 7 Q CA 1.732 57.570 55.803 0.059 0.000 0.903 7 Q CB -0.747 28.008 28.738 0.028 0.000 0.967 7 Q HN 0.463 nan 8.270 nan 0.000 0.486 8 L N -0.983 120.276 121.223 0.059 0.000 2.270 8 L HA -0.033 4.307 4.340 -0.001 0.000 0.210 8 L C 2.403 179.286 176.870 0.022 0.000 1.104 8 L CA 0.853 55.715 54.840 0.036 0.000 0.804 8 L CB 0.085 42.152 42.059 0.013 0.000 0.937 8 L HN 0.353 nan 8.230 nan 0.000 0.450 9 K N -0.615 119.809 120.400 0.040 0.000 2.057 9 K HA -0.230 4.090 4.320 -0.001 0.000 0.207 9 K C 1.937 178.545 176.600 0.014 0.000 1.049 9 K CA 1.671 57.969 56.287 0.018 0.000 0.931 9 K CB -0.235 32.291 32.500 0.043 0.000 0.714 9 K HN 0.139 nan 8.250 nan 0.000 0.440 10 F N 1.626 121.542 119.950 -0.056 0.000 2.102 10 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 10 F C 2.114 177.866 175.800 -0.081 0.000 1.105 10 F CA 1.478 59.440 58.000 -0.063 0.000 1.239 10 F CB -0.453 38.523 39.000 -0.041 0.000 0.991 10 F HN -0.030 nan 8.300 nan 0.000 0.474 11 A N 0.623 123.356 122.820 -0.146 0.000 1.902 11 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 11 A C 2.331 179.752 177.584 -0.271 0.000 1.181 11 A CA 1.903 53.794 52.037 -0.243 0.000 0.623 11 A CB -0.819 18.150 19.000 -0.052 0.000 0.818 11 A HN 0.527 nan 8.150 nan 0.000 0.443 12 M N -1.175 118.302 119.600 -0.205 0.000 2.159 12 M HA -0.197 4.283 4.480 -0.001 0.000 0.263 12 M C 2.510 178.636 176.300 -0.291 0.000 1.063 12 M CA 1.975 57.144 55.300 -0.218 0.000 1.110 12 M CB -0.302 32.189 32.600 -0.182 0.000 1.374 12 M HN 0.687 nan 8.290 nan 0.000 0.411 13 Q N 0.486 120.071 119.800 -0.358 0.000 2.123 13 Q HA -0.165 4.175 4.340 -0.001 0.000 0.199 13 Q C 2.150 177.847 176.000 -0.504 0.000 0.966 13 Q CA 1.213 56.704 55.803 -0.519 0.000 0.845 13 Q CB 0.017 28.440 28.738 -0.525 0.000 0.907 13 Q HN 0.393 nan 8.270 nan 0.000 0.439 14 R N -0.174 120.003 120.500 -0.537 0.000 2.066 14 R HA -0.126 4.214 4.340 -0.001 0.000 0.232 14 R C 0.842 176.956 176.300 -0.311 0.000 1.131 14 R CA 1.861 57.663 56.100 -0.497 0.000 0.955 14 R CB 0.105 29.928 30.300 -0.794 0.000 0.851 14 R HN 0.318 nan 8.270 nan 0.000 0.432 15 D N -0.339 119.895 120.400 -0.276 0.000 2.301 15 D HA 0.008 4.648 4.640 -0.001 0.000 0.206 15 D C 1.343 177.559 176.300 -0.140 0.000 0.979 15 D CA 0.677 54.571 54.000 -0.176 0.000 0.874 15 D CB 0.374 41.085 40.800 -0.147 0.000 0.968 15 D HN 0.196 nan 8.370 nan 0.000 0.510 16 L N -0.901 120.223 121.223 -0.165 0.000 2.731 16 L HA 0.339 4.678 4.340 -0.001 0.000 0.240 16 L C 1.308 178.120 176.870 -0.097 0.000 1.120 16 L CA 0.252 55.026 54.840 -0.111 0.000 0.913 16 L CB 0.524 42.509 42.059 -0.122 0.000 1.213 16 L HN 0.059 nan 8.230 nan 0.000 0.515 17 G N 0.944 109.626 108.800 -0.197 0.000 2.176 17 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.252 17 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.252 17 G C 0.213 175.003 174.900 -0.183 0.000 1.024 17 G CA 0.078 45.049 45.100 -0.215 0.000 0.755 17 G HN 0.278 nan 8.290 nan 0.000 0.507 18 I N 0.730 121.156 120.570 -0.240 0.000 2.306 18 I HA 0.423 4.593 4.170 -0.001 0.000 0.288 18 I C 0.326 176.324 176.117 -0.197 0.000 1.036 18 I CA -0.860 60.399 61.300 -0.067 0.000 1.221 18 I CB 0.365 38.316 38.000 -0.080 0.000 1.385 18 I HN -0.029 nan 8.210 nan 0.000 0.472 19 F N 7.602 127.573 119.950 0.036 0.000 2.382 19 F HA 0.295 4.822 4.527 -0.000 0.000 0.331 19 F C -1.149 174.676 175.800 0.042 0.000 1.121 19 F CA -1.794 56.224 58.000 0.030 0.000 1.183 19 F CB -0.082 38.937 39.000 0.031 0.000 1.207 19 F HN 0.320 nan 8.300 nan 0.000 0.555 20 P HA -0.244 nan 4.420 nan 0.000 0.217 20 P C 1.545 178.923 177.300 0.131 0.000 1.162 20 P CA 2.831 66.008 63.100 0.129 0.000 0.901 20 P CB -0.351 31.419 31.700 0.117 0.000 0.793 21 T N -3.924 110.717 114.554 0.145 0.000 3.007 21 T HA -0.141 4.208 4.350 -0.001 0.000 0.270 21 T C 1.634 176.413 174.700 0.131 0.000 1.107 21 T CA 1.011 63.179 62.100 0.114 0.000 1.118 21 T CB -0.780 68.141 68.868 0.087 0.000 0.889 21 T HN 0.266 nan 8.240 nan 0.000 0.506 22 Q N -0.326 119.581 119.800 0.178 0.000 2.408 22 Q HA 0.372 4.712 4.340 -0.001 0.000 0.205 22 Q C 2.100 178.230 176.000 0.216 0.000 0.919 22 Q CA -0.160 55.772 55.803 0.214 0.000 0.932 22 Q CB -0.025 28.883 28.738 0.284 0.000 1.058 22 Q HN 0.434 nan 8.270 nan 0.000 0.517 23 L N 1.154 122.474 121.223 0.161 0.000 1.989 23 L HA -0.158 4.182 4.340 -0.001 0.000 0.211 23 L C -0.712 176.243 176.870 0.141 0.000 1.071 23 L CA 1.769 56.696 54.840 0.145 0.000 0.749 23 L CB -1.201 40.915 42.059 0.095 0.000 0.890 23 L HN 0.169 nan 8.230 nan 0.000 0.431 24 P HA -0.228 nan 4.420 nan 0.000 0.215 24 P C 1.488 178.817 177.300 0.048 0.000 1.157 24 P CA 1.283 64.419 63.100 0.061 0.000 0.874 24 P CB -0.135 31.596 31.700 0.053 0.000 0.790 25 Q N -1.300 118.553 119.800 0.088 0.000 2.124 25 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 25 Q C 2.155 178.192 176.000 0.062 0.000 0.977 25 Q CA 1.550 57.406 55.803 0.088 0.000 0.850 25 Q CB -0.795 28.028 28.738 0.142 0.000 0.901 25 Q HN 0.268 nan 8.270 nan 0.000 0.429 26 Y N 0.570 120.875 120.300 0.008 0.000 2.163 26 Y HA -0.236 4.313 4.550 -0.001 0.000 0.288 26 Y C 1.910 177.689 175.900 -0.201 0.000 1.136 26 Y CA 1.204 59.166 58.100 -0.230 0.000 1.147 26 Y CB -0.488 37.680 38.460 -0.485 0.000 0.987 26 Y HN 0.076 nan 8.280 nan 0.000 0.509 27 L N 1.226 122.224 121.223 -0.375 0.000 2.042 27 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 27 L C 2.732 179.412 176.870 -0.317 0.000 1.076 27 L CA 2.261 56.886 54.840 -0.359 0.000 0.749 27 L CB -1.543 40.469 42.059 -0.078 0.000 0.893 27 L HN 0.511 nan 8.230 nan 0.000 0.432 28 Q N -1.222 118.458 119.800 -0.200 0.000 2.124 28 Q HA -0.202 4.138 4.340 -0.001 0.000 0.202 28 Q C 1.780 177.678 176.000 -0.171 0.000 0.977 28 Q CA 2.224 57.946 55.803 -0.136 0.000 0.850 28 Q CB 0.009 28.707 28.738 -0.067 0.000 0.901 28 Q HN 0.491 nan 8.270 nan 0.000 0.429 29 T N 0.744 115.157 114.554 -0.235 0.000 2.857 29 T HA -0.138 4.211 4.350 -0.001 0.000 0.266 29 T C 1.525 176.061 174.700 -0.275 0.000 1.048 29 T CA 1.260 63.239 62.100 -0.201 0.000 1.139 29 T CB -0.148 68.646 68.868 -0.123 0.000 0.874 29 T HN 0.444 nan 8.240 nan 0.000 0.455 30 E N 1.309 121.208 120.200 -0.502 0.000 2.077 30 E HA -0.206 4.144 4.350 -0.001 0.000 0.193 30 E C 2.244 178.722 176.600 -0.204 0.000 0.989 30 E CA 1.174 57.339 56.400 -0.392 0.000 0.800 30 E CB -0.053 29.332 29.700 -0.524 0.000 0.746 30 E HN 0.411 nan 8.360 nan 0.000 0.452 31 K N 0.260 120.545 120.400 -0.192 0.000 2.057 31 K HA -0.175 4.145 4.320 -0.001 0.000 0.207 31 K C 2.329 178.874 176.600 -0.093 0.000 1.049 31 K CA 1.094 57.311 56.287 -0.116 0.000 0.931 31 K CB -0.185 32.255 32.500 -0.100 0.000 0.714 31 K HN 0.135 nan 8.250 nan 0.000 0.440 32 L N 1.096 122.259 121.223 -0.099 0.000 2.042 32 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 32 L C 2.241 179.068 176.870 -0.072 0.000 1.076 32 L CA 2.060 56.855 54.840 -0.076 0.000 0.749 32 L CB -0.648 41.369 42.059 -0.070 0.000 0.893 32 L HN 0.275 nan 8.230 nan 0.000 0.432 33 A N -0.837 121.938 122.820 -0.076 0.000 1.933 33 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 33 A C 2.501 180.057 177.584 -0.046 0.000 1.175 33 A CA 1.795 53.798 52.037 -0.056 0.000 0.628 33 A CB -0.537 18.441 19.000 -0.037 0.000 0.814 33 A HN 0.464 nan 8.150 nan 0.000 0.444 34 R N -0.832 119.638 120.500 -0.050 0.000 2.057 34 R HA -0.101 4.238 4.340 -0.001 0.000 0.229 34 R C 2.616 178.889 176.300 -0.045 0.000 1.136 34 R CA 1.988 58.063 56.100 -0.040 0.000 0.952 34 R CB -0.625 29.651 30.300 -0.041 0.000 0.848 34 R HN 0.735 nan 8.270 nan 0.000 0.430 35 T N -0.933 113.590 114.554 -0.050 0.000 2.881 35 T HA -0.090 4.260 4.350 -0.001 0.000 0.270 35 T C 1.553 176.220 174.700 -0.056 0.000 1.068 35 T CA 0.841 62.912 62.100 -0.049 0.000 1.131 35 T CB 0.058 68.899 68.868 -0.046 0.000 0.871 35 T HN 0.130 nan 8.240 nan 0.000 0.479 36 Q N 0.109 119.870 119.800 -0.065 0.000 2.282 36 Q HA 0.489 4.828 4.340 -0.001 0.000 0.206 36 Q C 2.471 178.405 176.000 -0.109 0.000 0.878 36 Q CA 0.623 56.378 55.803 -0.080 0.000 0.944 36 Q CB -0.064 28.628 28.738 -0.077 0.000 1.100 36 Q HN 0.675 nan 8.270 nan 0.000 0.509 37 A N 1.760 124.523 122.820 -0.095 0.000 1.884 37 A HA -0.222 4.098 4.320 -0.001 0.000 0.219 37 A C 2.296 179.770 177.584 -0.183 0.000 1.197 37 A CA 2.359 54.329 52.037 -0.113 0.000 0.637 37 A CB -0.744 18.221 19.000 -0.058 0.000 0.827 37 A HN 0.370 nan 8.150 nan 0.000 0.450 38 A N -0.634 122.100 122.820 -0.145 0.000 1.930 38 A HA 0.203 4.523 4.320 -0.001 0.000 0.217 38 A C 2.501 179.974 177.584 -0.186 0.000 1.175 38 A CA 2.086 54.025 52.037 -0.163 0.000 0.627 38 A CB -0.987 17.952 19.000 -0.102 0.000 0.815 38 A HN 1.165 nan 8.150 nan 0.000 0.443 39 A N -0.165 122.566 122.820 -0.148 0.000 1.933 39 A HA -0.054 4.266 4.320 -0.001 0.000 0.218 39 A C 2.095 179.574 177.584 -0.175 0.000 1.175 39 A CA 1.485 53.447 52.037 -0.125 0.000 0.628 39 A CB -0.549 18.401 19.000 -0.084 0.000 0.814 39 A HN 0.493 nan 8.150 nan 0.000 0.444 40 I N -0.754 119.655 120.570 -0.269 0.000 2.202 40 I HA -0.239 3.931 4.170 -0.001 0.000 0.242 40 I C 2.529 178.250 176.117 -0.661 0.000 1.091 40 I CA 1.728 62.763 61.300 -0.442 0.000 1.368 40 I CB -0.272 37.440 38.000 -0.481 0.000 1.058 40 I HN 0.533 nan 8.210 nan 0.000 0.410 41 E N 1.285 120.995 120.200 -0.817 0.000 2.085 41 E HA -0.308 4.042 4.350 -0.001 0.000 0.194 41 E C 2.374 178.702 176.600 -0.454 0.000 0.994 41 E CA 1.430 57.156 56.400 -1.123 0.000 0.801 41 E CB -0.062 29.082 29.700 -0.927 0.000 0.743 41 E HN 0.277 nan 8.360 nan 0.000 0.453 42 R N 0.614 120.957 120.500 -0.261 0.000 2.073 42 R HA -0.189 4.150 4.340 -0.001 0.000 0.234 42 R C 2.378 178.677 176.300 -0.002 0.000 1.134 42 R CA 1.870 57.910 56.100 -0.101 0.000 0.952 42 R CB -0.242 30.012 30.300 -0.077 0.000 0.850 42 R HN 0.243 nan 8.270 nan 0.000 0.433 43 E N -0.620 119.604 120.200 0.039 0.000 2.077 43 E HA -0.185 4.164 4.350 -0.001 0.000 0.193 43 E C 1.322 178.137 176.600 0.358 0.000 0.989 43 E CA 1.139 57.654 56.400 0.192 0.000 0.800 43 E CB -0.006 29.848 29.700 0.258 0.000 0.746 43 E HN 0.331 nan 8.360 nan 0.000 0.452 44 F N 0.248 120.205 119.950 0.012 0.000 2.710 44 F HA 0.194 4.721 4.527 -0.001 0.000 0.298 44 F C 1.767 177.628 175.800 0.102 0.000 1.137 44 F CA 0.736 58.796 58.000 0.100 0.000 1.444 44 F CB -0.740 38.419 39.000 0.266 0.000 1.111 44 F HN 0.144 nan 8.300 nan 0.000 0.580 45 G N 1.058 109.999 108.800 0.235 0.000 2.594 45 G HA2 -0.338 3.622 3.960 -0.001 0.000 0.297 45 G HA3 -0.338 3.622 3.960 -0.001 0.000 0.297 45 G C 1.455 176.469 174.900 0.191 0.000 1.273 45 G CA 0.864 46.055 45.100 0.152 0.000 0.974 45 G HN 0.572 nan 8.290 nan 0.000 0.552 46 A N -1.642 121.263 122.820 0.141 0.000 2.070 46 A HA 0.060 4.379 4.320 -0.001 0.000 0.220 46 A C 2.218 179.904 177.584 0.170 0.000 1.159 46 A CA 2.551 54.672 52.037 0.140 0.000 0.656 46 A CB -0.290 18.766 19.000 0.094 0.000 0.800 46 A HN 0.679 nan 8.150 nan 0.000 0.453 47 Q N -1.553 118.357 119.800 0.184 0.000 2.403 47 Q HA 0.245 4.585 4.340 -0.001 0.000 0.203 47 Q C 0.162 176.331 176.000 0.281 0.000 0.932 47 Q CA -0.305 55.604 55.803 0.175 0.000 0.945 47 Q CB -0.343 28.456 28.738 0.102 0.000 1.045 47 Q HN 0.613 nan 8.270 nan 0.000 0.511 48 F N 0.833 120.913 119.950 0.216 0.000 2.607 48 F HA 0.158 4.685 4.527 -0.001 0.000 0.374 48 F C 0.651 176.572 175.800 0.202 0.000 1.104 48 F CA -0.068 58.091 58.000 0.265 0.000 1.296 48 F CB 0.615 39.710 39.000 0.159 0.000 1.085 48 F HN 0.011 nan 8.300 nan 0.000 0.584 49 A N 4.591 127.103 122.820 -0.513 0.000 2.610 49 A HA 0.613 4.933 4.320 -0.001 0.000 0.291 49 A C 0.534 177.789 177.584 -0.549 0.000 1.116 49 A CA 0.231 52.042 52.037 -0.377 0.000 0.963 49 A CB -0.860 18.116 19.000 -0.039 0.000 1.220 49 A HN 1.904 nan 8.150 nan 0.000 0.530 50 G N -0.454 107.441 108.800 -1.508 0.000 2.662 50 G HA2 0.374 4.334 3.960 -0.001 0.000 0.686 50 G HA3 0.374 4.334 3.960 -0.001 0.000 0.686 50 G C -0.340 174.475 174.900 -0.142 0.000 1.271 50 G CA -0.141 44.568 45.100 -0.651 0.000 0.816 50 G HN 1.907 nan 8.290 nan 0.000 0.608 51 S N -0.721 115.112 115.700 0.221 0.000 2.564 51 S HA 0.937 5.406 4.470 -0.001 0.000 0.274 51 S C -0.798 173.970 174.600 0.280 0.000 1.124 51 S CA 0.182 58.418 58.200 0.059 0.000 0.869 51 S CB 2.341 65.569 63.200 0.046 0.000 1.105 51 S HN 2.395 nan 8.310 nan 0.000 0.472 52 W N -0.055 121.278 121.300 0.056 0.000 3.066 52 W HA 0.759 5.419 4.660 -0.001 0.000 0.330 52 W C -2.286 174.277 176.519 0.074 0.000 1.253 52 W CA -1.308 56.073 57.345 0.061 0.000 1.187 52 W CB 0.214 29.709 29.460 0.059 0.000 1.434 52 W HN 0.638 nan 8.180 nan 0.000 0.572 53 I N 2.259 123.016 120.570 0.311 0.000 2.365 53 I HA 0.304 4.474 4.170 -0.001 0.000 0.291 53 I C 0.009 176.390 176.117 0.439 0.000 1.004 53 I CA -0.421 61.034 61.300 0.259 0.000 1.311 53 I CB 1.480 39.624 38.000 0.241 0.000 1.401 53 I HN 0.565 nan 8.210 nan 0.000 0.491 54 E N 6.213 126.636 120.200 0.372 0.000 2.288 54 E HA 0.447 4.797 4.350 -0.001 0.000 0.268 54 E C -0.979 175.752 176.600 0.218 0.000 0.885 54 E CA -1.002 55.617 56.400 0.365 0.000 0.767 54 E CB 1.914 31.846 29.700 0.386 0.000 1.220 54 E HN 0.445 nan 8.360 nan 0.000 0.427 55 R N 3.038 123.572 120.500 0.057 0.000 2.312 55 R HA 0.293 4.633 4.340 -0.001 0.000 0.311 55 R C -0.490 175.703 176.300 -0.178 0.000 1.004 55 R CA -0.538 55.373 56.100 -0.315 0.000 0.902 55 R CB 0.648 30.631 30.300 -0.529 0.000 1.073 55 R HN 0.502 nan 8.270 nan 0.000 0.457 56 N N 2.140 120.722 118.700 -0.196 0.000 2.467 56 N HA -0.019 4.721 4.740 -0.001 0.000 0.262 56 N C 0.446 175.897 175.510 -0.098 0.000 1.234 56 N CA -0.003 52.991 53.050 -0.093 0.000 0.952 56 N CB 0.919 39.370 38.487 -0.060 0.000 1.158 56 N HN 0.638 nan 8.380 nan 0.000 0.463 57 E N 0.069 120.240 120.200 -0.049 0.000 2.160 57 E HA -0.216 4.134 4.350 -0.001 0.000 0.195 57 E C 0.372 176.947 176.600 -0.041 0.000 0.991 57 E CA 1.197 57.574 56.400 -0.038 0.000 0.810 57 E CB -0.002 29.688 29.700 -0.018 0.000 0.742 57 E HN 0.587 nan 8.360 nan 0.000 0.466 58 D N -0.913 119.462 120.400 -0.041 0.000 2.349 58 D HA 0.006 4.646 4.640 -0.001 0.000 0.224 58 D C 1.280 177.558 176.300 -0.037 0.000 1.029 58 D CA 0.799 54.780 54.000 -0.032 0.000 0.879 58 D CB 0.325 41.114 40.800 -0.019 0.000 0.906 58 D HN 0.228 nan 8.370 nan 0.000 0.528 59 G N -0.135 108.619 108.800 -0.078 0.000 2.234 59 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.235 59 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.235 59 G C 0.479 175.294 174.900 -0.142 0.000 0.997 59 G CA 0.302 45.349 45.100 -0.088 0.000 0.623 59 G HN 0.813 nan 8.290 nan 0.000 0.514 60 S N -0.081 115.562 115.700 -0.095 0.000 2.624 60 S HA 0.788 5.257 4.470 -0.001 0.000 0.263 60 S C -0.139 174.362 174.600 -0.164 0.000 1.287 60 S CA -0.394 57.804 58.200 -0.002 0.000 0.990 60 S CB 1.384 64.613 63.200 0.049 0.000 0.950 60 S HN 0.451 nan 8.310 nan 0.000 0.561 61 F N 0.507 120.519 119.950 0.103 0.000 2.556 61 F HA 0.711 5.237 4.527 -0.001 0.000 0.327 61 F C 0.397 176.232 175.800 0.057 0.000 1.059 61 F CA -0.741 57.325 58.000 0.111 0.000 0.953 61 F CB 2.155 41.261 39.000 0.177 0.000 1.227 61 F HN 0.820 nan 8.300 nan 0.000 0.478 62 K N 0.642 121.182 120.400 0.233 0.000 2.556 62 K HA 0.723 5.042 4.320 -0.001 0.000 0.274 62 K C -2.243 174.390 176.600 0.054 0.000 0.966 62 K CA -1.100 55.249 56.287 0.104 0.000 0.865 62 K CB 2.162 34.694 32.500 0.053 0.000 1.444 62 K HN 0.464 nan 8.250 nan 0.000 0.433 63 L N 1.787 122.996 121.223 -0.022 0.000 2.272 63 L HA 0.485 4.824 4.340 -0.001 0.000 0.289 63 L C -1.395 175.354 176.870 -0.203 0.000 1.032 63 L CA -0.354 54.425 54.840 -0.103 0.000 0.810 63 L CB 1.665 43.672 42.059 -0.085 0.000 1.205 63 L HN 0.572 nan 8.230 nan 0.000 0.422 64 V N 4.459 124.110 119.914 -0.437 0.000 2.628 64 V HA 0.911 5.030 4.120 -0.001 0.000 0.306 64 V C -0.058 175.584 176.094 -0.753 0.000 1.045 64 V CA -0.407 61.524 62.300 -0.615 0.000 0.905 64 V CB 1.453 32.732 31.823 -0.906 0.000 0.997 64 V HN 0.978 nan 8.190 nan 0.000 0.436 65 A N 3.101 125.663 122.820 -0.430 0.000 2.359 65 A HA 0.935 5.254 4.320 -0.001 0.000 0.303 65 A C -0.279 177.302 177.584 -0.005 0.000 1.066 65 A CA -0.313 51.572 52.037 -0.254 0.000 0.730 65 A CB 1.513 20.402 19.000 -0.186 0.000 1.211 65 A HN 1.323 nan 8.150 nan 0.000 0.439 66 A N 1.268 124.096 122.820 0.014 0.000 2.312 66 A HA 0.907 5.226 4.320 -0.001 0.000 0.328 66 A C 0.060 177.819 177.584 0.292 0.000 1.158 66 A CA -0.163 51.978 52.037 0.174 0.000 0.821 66 A CB 1.230 20.372 19.000 0.237 0.000 1.170 66 A HN 1.514 nan 8.150 nan 0.000 0.490 67 T N -0.670 114.022 114.554 0.230 0.000 2.933 67 T HA 0.437 4.786 4.350 -0.001 0.000 0.305 67 T C 0.734 175.475 174.700 0.069 0.000 1.092 67 T CA 0.214 62.425 62.100 0.185 0.000 1.008 67 T CB 1.201 70.056 68.868 -0.022 0.000 1.102 67 T HN 1.251 nan 8.240 nan 0.000 0.469 68 S N 2.066 117.803 115.700 0.062 0.000 2.593 68 S HA 0.345 4.814 4.470 -0.001 0.000 0.217 68 S C 1.126 175.723 174.600 -0.006 0.000 0.966 68 S CA 0.020 58.233 58.200 0.022 0.000 0.914 68 S CB -0.107 63.116 63.200 0.039 0.000 0.776 68 S HN 0.935 nan 8.310 nan 0.000 0.523 69 G N 0.391 109.180 108.800 -0.018 0.000 2.525 69 G HA2 0.597 4.557 3.960 -0.001 0.000 0.287 69 G HA3 0.597 4.557 3.960 -0.001 0.000 0.287 69 G C 0.796 175.659 174.900 -0.061 0.000 1.350 69 G CA -0.344 44.730 45.100 -0.043 0.000 1.039 69 G HN 0.414 nan 8.290 nan 0.000 0.513 70 A N -1.401 121.380 122.820 -0.065 0.000 2.178 70 A HA 0.528 4.848 4.320 -0.001 0.000 0.211 70 A C 1.853 179.387 177.584 -0.083 0.000 1.157 70 A CA 1.181 53.181 52.037 -0.061 0.000 0.780 70 A CB -0.791 18.181 19.000 -0.047 0.000 0.828 70 A HN 1.209 nan 8.150 nan 0.000 0.476 71 R N -0.447 119.977 120.500 -0.126 0.000 2.566 71 R HA 0.363 4.702 4.340 -0.001 0.000 0.273 71 R C 0.724 176.940 176.300 -0.140 0.000 0.981 71 R CA 1.136 57.137 56.100 -0.166 0.000 1.091 71 R CB -1.073 29.042 30.300 -0.307 0.000 0.924 71 R HN 0.932 nan 8.270 nan 0.000 0.411 72 K N 0.488 120.828 120.400 -0.100 0.000 2.438 72 K HA 0.465 4.784 4.320 -0.001 0.000 0.206 72 K C 0.278 176.851 176.600 -0.045 0.000 1.081 72 K CA 0.806 57.056 56.287 -0.061 0.000 1.053 72 K CB 0.469 32.945 32.500 -0.039 0.000 0.908 72 K HN 0.773 nan 8.250 nan 0.000 0.556 73 S N -1.002 114.662 115.700 -0.060 0.000 2.638 73 S HA 0.684 5.154 4.470 -0.001 0.000 0.274 73 S C -1.156 173.438 174.600 -0.009 0.000 1.157 73 S CA -0.256 57.933 58.200 -0.019 0.000 0.826 73 S CB 1.798 64.991 63.200 -0.011 0.000 1.139 73 S HN 0.476 nan 8.310 nan 0.000 0.474 74 S N -0.303 115.430 115.700 0.055 0.000 2.568 74 S HA 0.521 4.990 4.470 -0.001 0.000 0.293 74 S C 0.633 175.276 174.600 0.072 0.000 1.089 74 S CA -0.438 57.832 58.200 0.117 0.000 0.945 74 S CB 1.442 64.784 63.200 0.235 0.000 1.077 74 S HN 0.589 nan 8.310 nan 0.000 0.485 75 T N 2.885 117.483 114.554 0.073 0.000 2.951 75 T HA 0.132 4.482 4.350 -0.001 0.000 0.268 75 T C 0.388 175.108 174.700 0.033 0.000 1.073 75 T CA 0.928 63.053 62.100 0.042 0.000 1.134 75 T CB -0.461 68.428 68.868 0.036 0.000 0.884 75 T HN 0.488 nan 8.240 nan 0.000 0.479 76 L N 1.579 122.827 121.223 0.042 0.000 2.331 76 L HA 0.510 4.850 4.340 -0.001 0.000 0.278 76 L C 1.115 177.994 176.870 0.016 0.000 1.106 76 L CA -0.697 54.154 54.840 0.018 0.000 0.824 76 L CB 0.381 42.443 42.059 0.004 0.000 1.142 76 L HN 0.031 nan 8.230 nan 0.000 0.443 77 G N 0.766 109.568 108.800 0.004 0.000 2.569 77 G HA2 0.411 4.371 3.960 -0.001 0.000 0.249 77 G HA3 0.411 4.371 3.960 -0.001 0.000 0.249 77 G C 0.888 175.785 174.900 -0.005 0.000 1.216 77 G CA 0.078 45.179 45.100 0.002 0.000 0.845 77 G HN 1.083 nan 8.290 nan 0.000 0.568 78 G N -1.503 107.295 108.800 -0.003 0.000 2.148 78 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.254 78 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.254 78 G C 0.134 175.023 174.900 -0.018 0.000 0.981 78 G CA 0.417 45.512 45.100 -0.009 0.000 0.670 78 G HN 1.331 nan 8.290 nan 0.000 0.528 79 V N 0.834 120.742 119.914 -0.009 0.000 2.357 79 V HA 0.498 4.618 4.120 -0.001 0.000 0.284 79 V C 0.368 176.464 176.094 0.003 0.000 1.018 79 V CA -0.667 61.624 62.300 -0.016 0.000 0.841 79 V CB 1.750 33.574 31.823 0.001 0.000 0.991 79 V HN 0.430 nan 8.190 nan 0.000 0.437 80 E N 4.356 124.539 120.200 -0.029 0.000 2.229 80 E HA 0.431 4.781 4.350 -0.001 0.000 0.283 80 E C -1.073 175.527 176.600 0.000 0.000 1.030 80 E CA -0.472 55.920 56.400 -0.014 0.000 0.836 80 E CB 1.556 31.239 29.700 -0.029 0.000 1.068 80 E HN 0.493 nan 8.360 nan 0.000 0.401 81 V N 5.468 125.410 119.914 0.048 0.000 2.432 81 V HA 0.319 4.439 4.120 -0.001 0.000 0.275 81 V C 0.251 176.377 176.094 0.054 0.000 1.043 81 V CA -0.371 61.983 62.300 0.091 0.000 0.925 81 V CB 1.146 33.013 31.823 0.074 0.000 0.985 81 V HN 0.650 nan 8.190 nan 0.000 0.466 82 R N 3.648 124.192 120.500 0.073 0.000 2.437 82 R HA 0.431 4.771 4.340 -0.001 0.000 0.310 82 R C -0.595 175.757 176.300 0.088 0.000 0.955 82 R CA -0.524 55.626 56.100 0.083 0.000 0.851 82 R CB 0.918 31.296 30.300 0.130 0.000 1.161 82 R HN 0.804 nan 8.270 nan 0.000 0.446 83 N N 2.916 121.648 118.700 0.053 0.000 2.422 83 N HA 0.240 4.980 4.740 -0.001 0.000 0.264 83 N C -0.629 174.903 175.510 0.036 0.000 1.063 83 N CA -0.430 52.637 53.050 0.029 0.000 0.959 83 N CB 1.750 40.236 38.487 -0.001 0.000 1.087 83 N HN 0.355 nan 8.380 nan 0.000 0.483 84 V N 0.115 120.049 119.914 0.033 0.000 3.155 84 V HA 0.524 4.644 4.120 -0.001 0.000 0.313 84 V C 1.193 177.255 176.094 -0.053 0.000 1.162 84 V CA -0.955 61.355 62.300 0.017 0.000 1.048 84 V CB 2.197 34.062 31.823 0.070 0.000 1.092 84 V HN 0.621 nan 8.190 nan 0.000 0.447 85 R N -0.515 119.901 120.500 -0.140 0.000 2.062 85 R HA 0.151 4.490 4.340 -0.001 0.000 0.226 85 R C -0.153 175.905 176.300 -0.404 0.000 1.125 85 R CA 0.777 56.665 56.100 -0.352 0.000 0.966 85 R CB -0.043 29.884 30.300 -0.621 0.000 0.861 85 R HN 0.745 nan 8.270 nan 0.000 0.433 86 Y N 0.334 120.641 120.300 0.012 0.000 2.387 86 Y HA 0.243 4.792 4.550 -0.001 0.000 0.330 86 Y C 0.465 176.374 175.900 0.015 0.000 1.133 86 Y CA -1.006 57.100 58.100 0.011 0.000 1.152 86 Y CB 1.672 40.132 38.460 0.001 0.000 1.215 86 Y HN 0.054 nan 8.280 nan 0.000 0.466 87 S N 1.485 117.301 115.700 0.195 0.000 2.652 87 S HA 0.186 4.655 4.470 -0.001 0.000 0.270 87 S C 0.832 175.492 174.600 0.098 0.000 1.243 87 S CA -0.688 57.585 58.200 0.123 0.000 0.999 87 S CB 0.916 64.189 63.200 0.121 0.000 0.973 87 S HN 0.724 nan 8.310 nan 0.000 0.544 88 L N 1.825 123.081 121.223 0.056 0.000 2.046 88 L HA 0.033 4.373 4.340 -0.001 0.000 0.208 88 L C 2.930 179.845 176.870 0.075 0.000 1.077 88 L CA 2.697 57.562 54.840 0.043 0.000 0.747 88 L CB -1.570 40.508 42.059 0.032 0.000 0.896 88 L HN 0.985 nan 8.230 nan 0.000 0.432 89 K N -0.921 119.537 120.400 0.096 0.000 2.063 89 K HA -0.231 4.089 4.320 -0.001 0.000 0.208 89 K C 2.007 178.641 176.600 0.056 0.000 1.048 89 K CA 2.046 58.382 56.287 0.082 0.000 0.928 89 K CB -0.987 31.567 32.500 0.089 0.000 0.713 89 K HN 0.689 nan 8.250 nan 0.000 0.442 90 Q N -0.321 119.516 119.800 0.061 0.000 2.046 90 Q HA 0.052 4.391 4.340 -0.001 0.000 0.200 90 Q C 2.378 178.358 176.000 -0.033 0.000 0.975 90 Q CA 1.457 57.276 55.803 0.026 0.000 0.836 90 Q CB -0.227 28.558 28.738 0.079 0.000 0.896 90 Q HN 0.558 nan 8.270 nan 0.000 0.428 91 L N 0.358 121.570 121.223 -0.018 0.000 2.083 91 L HA -0.222 4.118 4.340 -0.001 0.000 0.209 91 L C 2.545 179.406 176.870 -0.015 0.000 1.083 91 L CA 0.957 55.769 54.840 -0.048 0.000 0.752 91 L CB -0.375 41.679 42.059 -0.010 0.000 0.899 91 L HN 0.261 nan 8.230 nan 0.000 0.433 92 Q N 0.450 120.262 119.800 0.020 0.000 2.170 92 Q HA -0.181 4.159 4.340 -0.001 0.000 0.203 92 Q C 2.370 178.384 176.000 0.024 0.000 0.976 92 Q CA 2.111 57.937 55.803 0.039 0.000 0.858 92 Q CB -0.231 28.542 28.738 0.058 0.000 0.907 92 Q HN 0.534 nan 8.270 nan 0.000 0.433 93 S N -0.833 114.869 115.700 0.004 0.000 2.383 93 S HA -0.049 4.421 4.470 -0.001 0.000 0.227 93 S C 2.063 176.641 174.600 -0.036 0.000 1.026 93 S CA 1.003 59.198 58.200 -0.009 0.000 0.981 93 S CB -0.586 62.606 63.200 -0.014 0.000 0.818 93 S HN 0.439 nan 8.310 nan 0.000 0.472 94 A N 1.711 124.491 122.820 -0.067 0.000 1.930 94 A HA 0.079 4.399 4.320 -0.001 0.000 0.217 94 A C 2.273 179.805 177.584 -0.087 0.000 1.175 94 A CA 1.803 53.774 52.037 -0.110 0.000 0.627 94 A CB -0.813 18.092 19.000 -0.159 0.000 0.815 94 A HN 0.619 nan 8.150 nan 0.000 0.443 95 M N 0.166 119.753 119.600 -0.022 0.000 2.117 95 M HA -0.147 4.333 4.480 -0.001 0.000 0.262 95 M C 1.674 178.025 176.300 0.085 0.000 1.065 95 M CA 2.233 57.571 55.300 0.063 0.000 1.114 95 M CB -0.515 32.151 32.600 0.111 0.000 1.361 95 M HN 0.489 nan 8.290 nan 0.000 0.408 96 E N -0.636 119.596 120.200 0.055 0.000 2.153 96 E HA -0.225 4.125 4.350 -0.001 0.000 0.194 96 E C 2.112 178.728 176.600 0.027 0.000 0.988 96 E CA 1.427 57.864 56.400 0.062 0.000 0.811 96 E CB -0.121 29.605 29.700 0.043 0.000 0.746 96 E HN 0.674 nan 8.360 nan 0.000 0.466 97 Q N 0.066 119.846 119.800 -0.033 0.000 2.119 97 Q HA -0.129 4.210 4.340 -0.001 0.000 0.201 97 Q C 2.265 178.183 176.000 -0.137 0.000 0.972 97 Q CA 0.907 56.661 55.803 -0.081 0.000 0.847 97 Q CB 0.011 28.676 28.738 -0.123 0.000 0.903 97 Q HN 0.330 nan 8.270 nan 0.000 0.433 98 L N 0.545 121.641 121.223 -0.212 0.000 2.056 98 L HA -0.212 4.128 4.340 -0.001 0.000 0.207 98 L C 1.888 178.713 176.870 -0.076 0.000 1.078 98 L CA 0.919 55.497 54.840 -0.436 0.000 0.749 98 L CB -0.441 41.206 42.059 -0.685 0.000 0.901 98 L HN 0.197 nan 8.230 nan 0.000 0.433 99 D N 0.306 120.824 120.400 0.198 0.000 2.104 99 D HA -0.177 4.462 4.640 -0.001 0.000 0.194 99 D C 2.221 178.650 176.300 0.216 0.000 0.994 99 D CA 1.629 55.858 54.000 0.382 0.000 0.830 99 D CB -0.041 40.947 40.800 0.314 0.000 0.959 99 D HN 0.296 nan 8.370 nan 0.000 0.452 100 A N 0.612 123.499 122.820 0.112 0.000 1.908 100 A HA -0.067 4.252 4.320 -0.001 0.000 0.218 100 A C 2.385 180.011 177.584 0.069 0.000 1.181 100 A CA 2.241 54.322 52.037 0.073 0.000 0.627 100 A CB -1.109 17.911 19.000 0.032 0.000 0.818 100 A HN 0.318 nan 8.150 nan 0.000 0.445 101 G N -0.673 108.158 108.800 0.051 0.000 2.422 101 G HA2 0.017 3.977 3.960 -0.001 0.000 0.218 101 G HA3 0.017 3.977 3.960 -0.001 0.000 0.218 101 G C 1.639 176.629 174.900 0.151 0.000 1.146 101 G CA 1.326 46.472 45.100 0.077 0.000 0.769 101 G HN 0.845 nan 8.290 nan 0.000 0.547 102 A N 0.432 123.374 122.820 0.204 0.000 2.067 102 A HA 0.168 4.488 4.320 -0.001 0.000 0.217 102 A C 2.232 179.889 177.584 0.123 0.000 1.156 102 A CA 1.743 53.858 52.037 0.130 0.000 0.683 102 A CB -0.804 18.317 19.000 0.203 0.000 0.808 102 A HN 0.549 nan 8.150 nan 0.000 0.455 103 N N -0.470 118.307 118.700 0.128 0.000 2.446 103 N HA 0.452 5.191 4.740 -0.001 0.000 0.179 103 N C 0.975 176.522 175.510 0.062 0.000 1.054 103 N CA 1.442 54.549 53.050 0.095 0.000 0.905 103 N CB -0.476 38.068 38.487 0.095 0.000 0.973 103 N HN 1.823 nan 8.380 nan 0.000 0.448 114 D N 1.293 121.663 120.400 -0.050 0.000 2.493 114 D HA 0.289 4.929 4.640 -0.001 0.000 0.240 114 D C 1.285 177.573 176.300 -0.021 0.000 1.142 114 D CA 1.884 55.867 54.000 -0.027 0.000 0.872 114 D CB 1.549 42.338 40.800 -0.017 0.000 1.173 114 D HN 0.594 nan 8.370 nan 0.000 0.467 115 G N 1.328 110.123 108.800 -0.007 0.000 2.258 115 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.233 115 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.233 115 G C 0.333 175.245 174.900 0.020 0.000 1.006 115 G CA -0.027 45.077 45.100 0.006 0.000 0.620 115 G HN 0.524 nan 8.290 nan 0.000 0.511 116 V N 2.182 122.102 119.914 0.010 0.000 2.432 116 V HA 0.355 4.475 4.120 -0.001 0.000 0.271 116 V C 1.333 177.488 176.094 0.102 0.000 1.046 116 V CA 0.486 62.820 62.300 0.057 0.000 0.945 116 V CB 1.434 33.234 31.823 -0.039 0.000 0.992 116 V HN 0.477 nan 8.190 nan 0.000 0.471 117 Q N 2.632 122.508 119.800 0.127 0.000 2.084 117 Q HA 0.127 4.466 4.340 -0.001 0.000 0.194 117 Q C 0.652 176.704 176.000 0.087 0.000 0.969 117 Q CA 1.181 57.038 55.803 0.090 0.000 0.829 117 Q CB 0.601 29.384 28.738 0.075 0.000 0.904 117 Q HN 0.932 nan 8.270 nan 0.000 0.464 118 S N -1.625 114.185 115.700 0.182 0.000 2.636 118 S HA 0.567 5.037 4.470 -0.001 0.000 0.268 118 S C -2.091 172.747 174.600 0.396 0.000 1.159 118 S CA -1.096 57.149 58.200 0.076 0.000 0.815 118 S CB 0.667 63.878 63.200 0.018 0.000 1.130 118 S HN 0.415 nan 8.310 nan 0.000 0.471 119 W N -0.705 120.700 121.300 0.175 0.000 3.296 119 W HA 0.837 5.497 4.660 -0.001 0.000 0.314 119 W C -1.838 174.787 176.519 0.177 0.000 1.238 119 W CA -1.141 56.250 57.345 0.077 0.000 1.193 119 W CB 0.290 29.823 29.460 0.122 0.000 1.383 119 W HN 1.084 nan 8.180 nan 0.000 0.545 120 Y N -0.700 119.728 120.300 0.213 0.000 2.620 120 Y HA 0.612 5.162 4.550 -0.001 0.000 0.331 120 Y C -1.408 174.538 175.900 0.076 0.000 1.173 120 Y CA -2.174 55.985 58.100 0.098 0.000 1.076 120 Y CB 0.259 38.728 38.460 0.016 0.000 1.336 120 Y HN 0.430 nan 8.280 nan 0.000 0.459 121 V N 2.196 122.253 119.914 0.238 0.000 2.572 121 V HA 0.159 4.279 4.120 -0.001 0.000 0.291 121 V C -0.540 175.677 176.094 0.205 0.000 1.039 121 V CA 0.548 62.929 62.300 0.134 0.000 1.055 121 V CB 0.942 32.828 31.823 0.106 0.000 0.969 121 V HN 0.766 nan 8.190 nan 0.000 0.482 122 D N 6.078 126.536 120.400 0.096 0.000 2.412 122 D HA 0.404 5.044 4.640 -0.001 0.000 0.276 122 D C -1.748 174.515 176.300 -0.062 0.000 1.196 122 D CA -1.858 52.188 54.000 0.077 0.000 0.905 122 D CB 1.841 42.680 40.800 0.066 0.000 1.081 122 D HN 0.175 nan 8.370 nan 0.000 0.502 123 P HA -0.188 nan 4.420 nan 0.000 0.217 123 P C 1.346 178.395 177.300 -0.419 0.000 1.151 123 P CA 0.920 63.958 63.100 -0.104 0.000 0.849 123 P CB 0.233 31.978 31.700 0.075 0.000 0.787 124 R N 0.200 120.158 120.500 -0.905 0.000 2.159 124 R HA -0.109 4.230 4.340 -0.001 0.000 0.237 124 R C 1.632 177.657 176.300 -0.458 0.000 1.131 124 R CA 1.935 57.287 56.100 -1.247 0.000 0.982 124 R CB -0.375 29.231 30.300 -1.158 0.000 0.868 124 R HN 0.269 nan 8.270 nan 0.000 0.453 125 S N -1.111 114.436 115.700 -0.255 0.000 2.578 125 S HA 0.057 4.527 4.470 -0.001 0.000 0.231 125 S C 0.199 174.777 174.600 -0.037 0.000 0.994 125 S CA -0.177 57.958 58.200 -0.108 0.000 0.956 125 S CB -0.073 63.077 63.200 -0.083 0.000 0.870 125 S HN 0.509 nan 8.310 nan 0.000 0.494 126 N N 1.139 119.822 118.700 -0.028 0.000 2.705 126 N HA -0.226 4.513 4.740 -0.001 0.000 0.255 126 N C -0.226 175.334 175.510 0.082 0.000 1.008 126 N CA 0.609 53.694 53.050 0.058 0.000 0.742 126 N CB -1.253 37.296 38.487 0.103 0.000 0.906 126 N HN 0.862 nan 8.380 nan 0.000 0.541 127 A N -0.594 122.231 122.820 0.008 0.000 2.586 127 A HA 0.586 4.905 4.320 -0.001 0.000 0.290 127 A C -0.750 176.791 177.584 -0.072 0.000 1.086 127 A CA -0.489 51.529 52.037 -0.031 0.000 0.665 127 A CB 1.559 20.539 19.000 -0.033 0.000 1.279 127 A HN 0.081 nan 8.150 nan 0.000 0.423 128 V N 0.995 120.845 119.914 -0.106 0.000 2.407 128 V HA 0.452 4.571 4.120 -0.001 0.000 0.278 128 V C -0.062 175.925 176.094 -0.178 0.000 1.037 128 V CA -0.403 61.828 62.300 -0.115 0.000 0.900 128 V CB 1.266 33.032 31.823 -0.097 0.000 0.983 128 V HN 0.642 nan 8.190 nan 0.000 0.459 129 V N 5.778 125.492 119.914 -0.334 0.000 2.481 129 V HA 0.420 4.540 4.120 -0.001 0.000 0.286 129 V C -0.076 175.846 176.094 -0.286 0.000 1.042 129 V CA -0.438 61.615 62.300 -0.412 0.000 0.928 129 V CB 1.890 33.258 31.823 -0.759 0.000 0.986 129 V HN 0.591 nan 8.190 nan 0.000 0.462 130 V N 5.506 125.357 119.914 -0.105 0.000 2.349 130 V HA 0.349 4.468 4.120 -0.001 0.000 0.284 130 V C 0.076 176.217 176.094 0.078 0.000 1.014 130 V CA -0.894 61.455 62.300 0.083 0.000 0.826 130 V CB 1.346 33.224 31.823 0.092 0.000 1.009 130 V HN 0.791 nan 8.190 nan 0.000 0.431 131 K N 3.606 124.079 120.400 0.123 0.000 2.205 131 K HA 0.689 5.009 4.320 -0.001 0.000 0.279 131 K C -0.408 176.266 176.600 0.123 0.000 1.027 131 K CA -0.313 56.039 56.287 0.108 0.000 0.932 131 K CB 1.934 34.514 32.500 0.133 0.000 1.032 131 K HN 0.598 nan 8.250 nan 0.000 0.466 132 V N -1.060 118.904 119.914 0.084 0.000 3.040 132 V HA 0.384 4.504 4.120 -0.001 0.000 0.312 132 V C -0.520 175.603 176.094 0.048 0.000 1.115 132 V CA -1.277 61.065 62.300 0.070 0.000 0.998 132 V CB 1.887 33.746 31.823 0.061 0.000 1.042 132 V HN 0.557 nan 8.190 nan 0.000 0.433 133 D N 1.580 122.002 120.400 0.038 0.000 2.423 133 D HA 0.126 4.765 4.640 -0.001 0.000 0.238 133 D C -0.190 176.124 176.300 0.022 0.000 1.142 133 D CA 0.383 54.399 54.000 0.027 0.000 0.884 133 D CB 0.459 41.271 40.800 0.019 0.000 1.199 133 D HN 0.673 nan 8.370 nan 0.000 0.438 134 D N 0.271 120.682 120.400 0.018 0.000 2.520 134 D HA 0.241 4.880 4.640 -0.001 0.000 0.243 134 D C 1.386 177.694 176.300 0.013 0.000 1.160 134 D CA 0.878 54.887 54.000 0.015 0.000 0.877 134 D CB 0.572 41.379 40.800 0.012 0.000 1.150 134 D HN 0.623 nan 8.370 nan 0.000 0.494 135 G N 2.100 110.907 108.800 0.012 0.000 2.131 135 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.223 135 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.223 135 G C 0.568 175.474 174.900 0.011 0.000 0.990 135 G CA 0.218 45.324 45.100 0.010 0.000 0.671 135 G HN 0.746 nan 8.290 nan 0.000 0.521 136 A N -0.012 122.817 122.820 0.015 0.000 2.606 136 A HA 0.627 4.946 4.320 -0.001 0.000 0.290 136 A C 1.947 179.543 177.584 0.021 0.000 1.174 136 A CA 1.481 53.528 52.037 0.016 0.000 0.958 136 A CB -0.307 18.704 19.000 0.018 0.000 1.194 136 A HN 1.359 nan 8.150 nan 0.000 0.526 137 T N -2.068 112.497 114.554 0.019 0.000 2.803 137 T HA -0.206 4.143 4.350 -0.001 0.000 0.269 137 T C 1.180 175.890 174.700 0.018 0.000 1.052 137 T CA 1.890 64.002 62.100 0.019 0.000 1.136 137 T CB -0.400 68.475 68.868 0.011 0.000 0.864 137 T HN 0.268 nan 8.240 nan 0.000 0.467 138 D N 1.910 122.318 120.400 0.014 0.000 2.144 138 D HA 0.062 4.702 4.640 -0.001 0.000 0.199 138 D C 2.480 178.792 176.300 0.020 0.000 0.984 138 D CA 1.416 55.423 54.000 0.012 0.000 0.834 138 D CB -0.692 40.112 40.800 0.008 0.000 0.955 138 D HN 0.592 nan 8.370 nan 0.000 0.465 139 A N 0.553 123.386 122.820 0.023 0.000 1.902 139 A HA -0.020 4.299 4.320 -0.001 0.000 0.217 139 A C 2.367 179.990 177.584 0.064 0.000 1.181 139 A CA 2.017 54.071 52.037 0.028 0.000 0.623 139 A CB -1.015 17.992 19.000 0.013 0.000 0.818 139 A HN 0.306 nan 8.150 nan 0.000 0.443 140 G N -0.649 108.193 108.800 0.070 0.000 2.408 140 G HA2 -0.064 3.896 3.960 -0.001 0.000 0.217 140 G HA3 -0.064 3.896 3.960 -0.001 0.000 0.217 140 G C 1.475 176.419 174.900 0.073 0.000 1.150 140 G CA 1.197 46.364 45.100 0.112 0.000 0.776 140 G HN 0.314 nan 8.290 nan 0.000 0.542 141 V N 1.367 121.299 119.914 0.030 0.000 2.307 141 V HA -0.137 3.983 4.120 -0.001 0.000 0.245 141 V C 2.557 178.648 176.094 -0.005 0.000 1.045 141 V CA 2.118 64.415 62.300 -0.004 0.000 1.024 141 V CB -0.427 31.392 31.823 -0.006 0.000 0.651 141 V HN 0.238 nan 8.190 nan 0.000 0.449 142 D N -0.329 120.086 120.400 0.024 0.000 2.117 142 D HA -0.172 4.467 4.640 -0.001 0.000 0.197 142 D C 1.868 178.204 176.300 0.060 0.000 0.987 142 D CA 1.185 55.202 54.000 0.027 0.000 0.829 142 D CB -0.352 40.467 40.800 0.031 0.000 0.961 142 D HN 0.412 nan 8.370 nan 0.000 0.460 143 F N 1.663 121.551 119.950 -0.104 0.000 2.075 143 F HA -0.196 4.331 4.527 -0.000 0.000 0.297 143 F C 2.139 177.830 175.800 -0.181 0.000 1.113 143 F CA 0.894 58.799 58.000 -0.158 0.000 1.218 143 F CB -0.701 38.178 39.000 -0.201 0.000 0.984 143 F HN -0.192 nan 8.300 nan 0.000 0.472 144 V N 0.768 120.472 119.914 -0.350 0.000 2.343 144 V HA -0.282 3.838 4.120 -0.001 0.000 0.247 144 V C 2.809 178.729 176.094 -0.290 0.000 1.051 144 V CA 1.780 63.805 62.300 -0.459 0.000 1.036 144 V CB -1.730 29.919 31.823 -0.291 0.000 0.654 144 V HN 0.491 nan 8.190 nan 0.000 0.451 145 A N 1.107 123.829 122.820 -0.164 0.000 1.877 145 A HA -0.166 4.153 4.320 -0.001 0.000 0.216 145 A C 2.141 179.663 177.584 -0.104 0.000 1.186 145 A CA 2.148 54.118 52.037 -0.112 0.000 0.620 145 A CB -0.619 18.342 19.000 -0.065 0.000 0.822 145 A HN 0.635 nan 8.150 nan 0.000 0.443 146 L N -0.464 120.710 121.223 -0.081 0.000 2.201 146 L HA -0.044 4.296 4.340 -0.001 0.000 0.212 146 L C 2.199 179.015 176.870 -0.090 0.000 1.105 146 L CA 2.445 57.253 54.840 -0.054 0.000 0.775 146 L CB -1.285 40.775 42.059 0.002 0.000 0.913 146 L HN 0.341 nan 8.230 nan 0.000 0.440 147 S N -0.153 115.436 115.700 -0.185 0.000 2.481 147 S HA 0.187 4.657 4.470 -0.001 0.000 0.231 147 S C 1.775 176.267 174.600 -0.181 0.000 0.996 147 S CA 0.441 58.500 58.200 -0.235 0.000 0.942 147 S CB -0.916 61.984 63.200 -0.500 0.000 0.768 147 S HN 1.008 nan 8.310 nan 0.000 0.520 148 G N 0.807 109.510 108.800 -0.161 0.000 2.143 148 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.248 148 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.248 148 G C 0.190 175.006 174.900 -0.140 0.000 0.991 148 G CA 0.096 45.123 45.100 -0.123 0.000 0.689 148 G HN 1.332 nan 8.290 nan 0.000 0.522 149 A N 0.028 122.731 122.820 -0.195 0.000 2.388 149 A HA 0.532 4.851 4.320 -0.001 0.000 0.257 149 A C 0.503 177.984 177.584 -0.172 0.000 1.095 149 A CA 0.423 52.340 52.037 -0.200 0.000 0.791 149 A CB 0.467 19.303 19.000 -0.273 0.000 1.029 149 A HN 0.584 nan 8.150 nan 0.000 0.489 150 D N 2.212 122.516 120.400 -0.161 0.000 2.389 150 D HA 0.036 4.676 4.640 -0.001 0.000 0.263 150 D C 1.568 177.776 176.300 -0.153 0.000 1.255 150 D CA 0.903 54.817 54.000 -0.143 0.000 0.914 150 D CB 0.586 41.290 40.800 -0.160 0.000 1.116 150 D HN 0.501 nan 8.370 nan 0.000 0.502 151 S N 3.169 118.800 115.700 -0.114 0.000 2.440 151 S HA -0.208 4.262 4.470 -0.001 0.000 0.238 151 S C 1.875 176.427 174.600 -0.080 0.000 1.010 151 S CA 0.809 58.949 58.200 -0.101 0.000 0.972 151 S CB -0.239 62.918 63.200 -0.072 0.000 0.774 151 S HN 0.496 nan 8.310 nan 0.000 0.501 152 A N 1.031 123.815 122.820 -0.060 0.000 2.119 152 A HA 0.082 4.401 4.320 -0.001 0.000 0.217 152 A C 2.156 179.713 177.584 -0.045 0.000 1.153 152 A CA 0.820 52.862 52.037 0.009 0.000 0.692 152 A CB -0.368 18.699 19.000 0.111 0.000 0.799 152 A HN 0.699 nan 8.150 nan 0.000 0.458 153 Q N -0.774 118.874 119.800 -0.254 0.000 2.356 153 Q HA 0.218 4.557 4.340 -0.001 0.000 0.205 153 Q C -0.604 175.264 176.000 -0.219 0.000 0.901 153 Q CA 0.070 55.622 55.803 -0.419 0.000 0.938 153 Q CB 0.775 29.135 28.738 -0.631 0.000 1.081 153 Q HN 0.408 nan 8.270 nan 0.000 0.517 154 V N 1.710 121.527 119.914 -0.162 0.000 2.628 154 V HA 0.460 4.579 4.120 -0.001 0.000 0.306 154 V C -0.435 175.600 176.094 -0.099 0.000 1.045 154 V CA -0.970 61.246 62.300 -0.141 0.000 0.905 154 V CB 1.892 33.611 31.823 -0.173 0.000 0.997 154 V HN 0.232 nan 8.190 nan 0.000 0.436 155 R N 3.628 124.071 120.500 -0.095 0.000 2.538 155 R HA 0.727 5.066 4.340 -0.001 0.000 0.292 155 R C -1.670 174.591 176.300 -0.066 0.000 1.008 155 R CA -0.701 55.358 56.100 -0.068 0.000 0.896 155 R CB 1.545 31.812 30.300 -0.055 0.000 1.187 155 R HN 0.581 nan 8.270 nan 0.000 0.440 156 I N 2.441 122.986 120.570 -0.042 0.000 2.395 156 I HA 0.212 4.381 4.170 -0.001 0.000 0.289 156 I C 0.023 176.133 176.117 -0.012 0.000 1.023 156 I CA -0.150 61.138 61.300 -0.020 0.000 1.350 156 I CB 1.476 39.473 38.000 -0.006 0.000 1.409 156 I HN 0.713 nan 8.210 nan 0.000 0.507 157 E N 5.033 125.232 120.200 -0.002 0.000 2.234 157 E HA 0.373 4.723 4.350 -0.001 0.000 0.266 157 E C -1.178 175.437 176.600 0.024 0.000 0.877 157 E CA -0.612 55.792 56.400 0.007 0.000 0.758 157 E CB 1.530 31.231 29.700 0.002 0.000 1.170 157 E HN 0.556 nan 8.360 nan 0.000 0.415 158 S N 2.012 117.724 115.700 0.021 0.000 2.564 158 S HA 0.243 4.712 4.470 -0.001 0.000 0.278 158 S C -0.455 174.164 174.600 0.030 0.000 1.333 158 S CA -0.272 57.943 58.200 0.025 0.000 1.048 158 S CB 1.232 64.443 63.200 0.018 0.000 0.900 158 S HN 0.432 nan 8.310 nan 0.000 0.505 159 S N 2.974 118.695 115.700 0.034 0.000 2.614 159 S HA 0.599 5.069 4.470 -0.001 0.000 0.288 159 S C -2.867 171.749 174.600 0.026 0.000 1.137 159 S CA -1.711 56.510 58.200 0.035 0.000 0.992 159 S CB 0.909 64.138 63.200 0.050 0.000 1.026 159 S HN 0.297 nan 8.310 nan 0.000 0.486 160 P HA 0.475 nan 4.420 nan 0.000 0.273 160 P C 0.779 178.087 177.300 0.013 0.000 1.250 160 P CA 0.694 63.802 63.100 0.014 0.000 0.793 160 P CB 0.138 31.844 31.700 0.011 0.000 1.011 161 G N 0.206 109.012 108.800 0.009 0.000 2.692 161 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.248 161 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.248 161 G C -1.075 173.830 174.900 0.008 0.000 1.340 161 G CA -0.228 44.877 45.100 0.007 0.000 0.896 161 G HN 0.683 nan 8.290 nan 0.000 0.570 162 K N -1.081 119.322 120.400 0.005 0.000 2.523 162 K HA 0.582 4.901 4.320 -0.001 0.000 0.257 162 K C 0.192 176.792 176.600 0.000 0.000 0.932 162 K CA -0.907 55.383 56.287 0.005 0.000 0.812 162 K CB 2.207 34.709 32.500 0.003 0.000 1.326 162 K HN 0.456 nan 8.250 nan 0.000 0.433 163 L N 0.000 121.223 121.223 -0.001 0.000 2.949 163 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 163 L CA 0.000 54.834 54.840 -0.009 0.000 0.813 163 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 163 L HN 0.000 nan 8.230 nan 0.000 0.502