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 1xxu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLNVGATAPD FTLRDQNQQL VTLRGYRGAK NVLLVFFPLA FTGICQGELD DATA SEQUENCE QLRDHLPEFE NDDSAALAIS VGPPPTHKIW ATQSGFTFPL LSDFWPHGAV DATA SEQUENCE SQAYGVFNEQ AGIANRGTFV VDRSGIIRFA EMKQPGEVRD QRLWTDALAA DATA SEQUENCE LTA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.379 176.300 0.131 0.000 1.140 1 M CA 0.000 55.369 55.300 0.116 0.000 0.988 1 M CB 0.000 32.651 32.600 0.086 0.000 1.302 2 L N 4.181 125.507 121.223 0.172 0.000 2.514 2 L HA 0.171 4.509 4.340 -0.003 0.000 0.280 2 L C 0.510 177.491 176.870 0.185 0.000 1.223 2 L CA 0.277 55.175 54.840 0.098 0.000 0.864 2 L CB 0.147 42.172 42.059 -0.057 0.000 1.118 2 L HN 0.669 nan 8.230 nan 0.000 0.494 3 N N 0.684 119.441 118.700 0.095 0.000 2.502 3 N HA 0.299 5.037 4.740 -0.003 0.000 0.280 3 N C -0.785 174.782 175.510 0.095 0.000 1.223 3 N CA -0.605 52.501 53.050 0.093 0.000 0.966 3 N CB 1.781 40.293 38.487 0.041 0.000 1.203 3 N HN 0.153 nan 8.380 nan 0.000 0.565 4 V N 0.958 120.924 119.914 0.086 0.000 2.720 4 V HA 0.157 4.275 4.120 -0.003 0.000 0.307 4 V C 1.541 177.672 176.094 0.063 0.000 1.071 4 V CA 1.784 64.138 62.300 0.090 0.000 1.199 4 V CB 0.307 32.173 31.823 0.071 0.000 0.900 4 V HN 1.036 nan 8.190 nan 0.000 0.494 5 G N 3.259 112.097 108.800 0.063 0.000 2.254 5 G HA2 -0.092 3.867 3.960 -0.003 0.000 0.225 5 G HA3 -0.092 3.867 3.960 -0.003 0.000 0.225 5 G C 0.422 175.335 174.900 0.021 0.000 1.003 5 G CA 0.140 45.264 45.100 0.039 0.000 0.622 5 G HN 1.541 nan 8.290 nan 0.000 0.507 6 A N 0.515 123.345 122.820 0.015 0.000 2.351 6 A HA 0.677 4.995 4.320 -0.003 0.000 0.257 6 A C 0.709 178.272 177.584 -0.035 0.000 1.087 6 A CA 1.079 53.103 52.037 -0.022 0.000 0.798 6 A CB 0.324 19.295 19.000 -0.048 0.000 1.033 6 A HN 0.748 nan 8.150 nan 0.000 0.488 7 T N 1.788 116.307 114.554 -0.058 0.000 2.884 7 T HA 0.463 4.811 4.350 -0.003 0.000 0.298 7 T C 0.522 175.150 174.700 -0.120 0.000 0.998 7 T CA 0.516 62.579 62.100 -0.061 0.000 1.124 7 T CB 0.863 69.698 68.868 -0.056 0.000 0.931 7 T HN 0.980 nan 8.240 nan 0.000 0.531 8 A N 5.475 128.236 122.820 -0.097 0.000 2.409 8 A HA 0.508 4.826 4.320 -0.003 0.000 0.267 8 A C -2.193 175.287 177.584 -0.173 0.000 1.127 8 A CA -1.511 50.432 52.037 -0.157 0.000 0.795 8 A CB -0.351 18.682 19.000 0.055 0.000 1.061 8 A HN 0.506 nan 8.150 nan 0.000 0.502 9 P HA -0.004 nan 4.420 nan 0.000 0.261 9 P C -0.336 176.997 177.300 0.055 0.000 1.183 9 P CA 0.253 63.242 63.100 -0.184 0.000 0.761 9 P CB 0.464 31.977 31.700 -0.312 0.000 0.785 10 D N 2.546 122.947 120.400 0.003 0.000 2.339 10 D HA 0.342 4.981 4.640 -0.003 0.000 0.245 10 D C -0.604 175.731 176.300 0.057 0.000 1.115 10 D CA 0.148 54.107 54.000 -0.069 0.000 0.917 10 D CB 0.266 41.023 40.800 -0.071 0.000 1.192 10 D HN 0.179 nan 8.370 nan 0.000 0.428 11 F N -1.469 118.538 119.950 0.094 0.000 2.668 11 F HA 0.528 5.053 4.527 -0.004 0.000 0.309 11 F C -1.168 174.672 175.800 0.066 0.000 1.117 11 F CA -1.006 57.044 58.000 0.083 0.000 0.951 11 F CB 1.261 40.328 39.000 0.112 0.000 1.323 11 F HN 0.004 nan 8.300 nan 0.000 0.451 12 T N 3.688 118.469 114.554 0.378 0.000 2.864 12 T HA 0.721 5.069 4.350 -0.003 0.000 0.299 12 T C -0.892 173.964 174.700 0.260 0.000 1.011 12 T CA -0.389 61.870 62.100 0.265 0.000 0.975 12 T CB 0.691 69.641 68.868 0.136 0.000 0.962 12 T HN 0.621 nan 8.240 nan 0.000 0.448 13 L N 2.304 123.690 121.223 0.272 0.000 2.371 13 L HA 0.652 4.990 4.340 -0.003 0.000 0.262 13 L C 0.015 176.969 176.870 0.141 0.000 1.006 13 L CA -1.420 53.514 54.840 0.158 0.000 0.818 13 L CB 1.839 43.931 42.059 0.054 0.000 1.354 13 L HN 0.251 nan 8.230 nan 0.000 0.415 14 R N 1.396 121.967 120.500 0.119 0.000 2.438 14 R HA 0.204 4.542 4.340 -0.003 0.000 0.287 14 R C -0.678 175.691 176.300 0.116 0.000 1.077 14 R CA -0.544 55.621 56.100 0.108 0.000 1.034 14 R CB 0.791 31.146 30.300 0.093 0.000 0.993 14 R HN 0.641 nan 8.270 nan 0.000 0.459 15 D N 1.051 121.518 120.400 0.112 0.000 2.478 15 D HA -0.061 4.577 4.640 -0.003 0.000 0.274 15 D C 1.008 177.382 176.300 0.123 0.000 1.234 15 D CA -0.367 53.706 54.000 0.122 0.000 1.069 15 D CB 0.332 41.197 40.800 0.109 0.000 1.113 15 D HN 0.374 nan 8.370 nan 0.000 0.571 16 Q N -0.543 119.334 119.800 0.128 0.000 2.500 16 Q HA -0.119 4.219 4.340 -0.003 0.000 0.213 16 Q C -0.047 175.998 176.000 0.075 0.000 0.974 16 Q CA 1.137 57.016 55.803 0.127 0.000 0.918 16 Q CB -0.836 27.982 28.738 0.133 0.000 0.980 16 Q HN 0.558 nan 8.270 nan 0.000 0.505 17 N N 0.576 119.313 118.700 0.062 0.000 2.234 17 N HA 0.084 4.822 4.740 -0.003 0.000 0.227 17 N C -0.743 174.791 175.510 0.041 0.000 1.151 17 N CA -0.091 52.985 53.050 0.044 0.000 0.865 17 N CB 0.612 39.122 38.487 0.038 0.000 1.066 17 N HN 0.165 nan 8.380 nan 0.000 0.515 18 Q N -0.806 119.023 119.800 0.047 0.000 2.493 18 Q HA -0.187 4.151 4.340 -0.003 0.000 0.260 18 Q C -0.817 175.214 176.000 0.051 0.000 0.905 18 Q CA 0.664 56.493 55.803 0.044 0.000 1.140 18 Q CB -1.203 27.553 28.738 0.030 0.000 1.435 18 Q HN 0.408 nan 8.270 nan 0.000 0.581 19 Q N 0.470 120.305 119.800 0.058 0.000 2.230 19 Q HA 0.498 4.837 4.340 -0.003 0.000 0.248 19 Q C 0.159 176.203 176.000 0.073 0.000 0.915 19 Q CA -0.379 55.459 55.803 0.058 0.000 0.900 19 Q CB 1.012 29.782 28.738 0.055 0.000 1.229 19 Q HN 0.291 nan 8.270 nan 0.000 0.439 20 L N 1.331 122.595 121.223 0.068 0.000 2.305 20 L HA 0.400 4.738 4.340 -0.003 0.000 0.281 20 L C -0.275 176.650 176.870 0.091 0.000 1.085 20 L CA -0.683 54.207 54.840 0.082 0.000 0.813 20 L CB 0.815 42.913 42.059 0.066 0.000 1.157 20 L HN 0.167 nan 8.230 nan 0.000 0.436 21 V N 2.255 122.251 119.914 0.136 0.000 2.531 21 V HA 0.444 4.562 4.120 -0.003 0.000 0.301 21 V C -0.092 176.126 176.094 0.208 0.000 1.034 21 V CA -0.421 61.981 62.300 0.170 0.000 0.865 21 V CB 2.059 34.021 31.823 0.232 0.000 0.995 21 V HN 0.760 nan 8.190 nan 0.000 0.424 22 T N 4.762 119.378 114.554 0.103 0.000 2.824 22 T HA 0.329 4.677 4.350 -0.003 0.000 0.282 22 T C 0.688 175.334 174.700 -0.089 0.000 0.993 22 T CA -0.285 61.815 62.100 -0.001 0.000 0.967 22 T CB 1.793 70.640 68.868 -0.035 0.000 0.960 22 T HN 0.535 nan 8.240 nan 0.000 0.441 23 L N 3.935 124.903 121.223 -0.425 0.000 2.079 23 L HA 0.023 4.361 4.340 -0.003 0.000 0.210 23 L C 2.549 179.377 176.870 -0.069 0.000 1.081 23 L CA 1.835 56.477 54.840 -0.330 0.000 0.752 23 L CB -0.424 41.139 42.059 -0.827 0.000 0.896 23 L HN 0.616 nan 8.230 nan 0.000 0.433 24 R N -0.564 119.852 120.500 -0.140 0.000 2.139 24 R HA -0.159 4.179 4.340 -0.003 0.000 0.243 24 R C 2.110 178.366 176.300 -0.073 0.000 1.145 24 R CA 1.321 57.373 56.100 -0.081 0.000 0.976 24 R CB -0.757 29.493 30.300 -0.083 0.000 0.866 24 R HN 0.568 nan 8.270 nan 0.000 0.449 25 G N -0.947 107.772 108.800 -0.136 0.000 2.498 25 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.219 25 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.219 25 G C 0.672 175.379 174.900 -0.321 0.000 1.119 25 G CA 0.586 45.536 45.100 -0.249 0.000 0.766 25 G HN 0.420 nan 8.290 nan 0.000 0.552 26 Y N -0.475 119.799 120.300 -0.044 0.000 2.500 26 Y HA 0.294 4.842 4.550 -0.003 0.000 0.270 26 Y C 1.685 177.571 175.900 -0.024 0.000 1.134 26 Y CA -0.647 57.437 58.100 -0.027 0.000 1.293 26 Y CB 0.218 38.663 38.460 -0.024 0.000 1.063 26 Y HN -0.053 nan 8.280 nan 0.000 0.534 27 R N 0.780 121.328 120.500 0.081 0.000 2.537 27 R HA 0.095 4.433 4.340 -0.003 0.000 0.281 27 R C 1.283 177.603 176.300 0.032 0.000 0.988 27 R CA 1.289 57.416 56.100 0.045 0.000 1.077 27 R CB -0.129 30.177 30.300 0.011 0.000 0.932 27 R HN 0.614 nan 8.270 nan 0.000 0.409 28 G N 2.055 110.875 108.800 0.034 0.000 2.212 28 G HA2 -0.394 3.564 3.960 -0.003 0.000 0.266 28 G HA3 -0.394 3.564 3.960 -0.003 0.000 0.266 28 G C 0.473 175.392 174.900 0.032 0.000 0.978 28 G CA 0.616 45.731 45.100 0.025 0.000 0.632 28 G HN 0.793 nan 8.290 nan 0.000 0.537 29 A N -1.006 121.845 122.820 0.053 0.000 1.988 29 A HA 0.669 4.987 4.320 -0.003 0.000 0.198 29 A C 0.936 178.571 177.584 0.085 0.000 1.507 29 A CA 1.599 53.672 52.037 0.060 0.000 0.901 29 A CB 0.627 19.659 19.000 0.054 0.000 1.007 29 A HN 0.392 nan 8.150 nan 0.000 0.502 30 K N 0.564 121.041 120.400 0.128 0.000 2.508 30 K HA 0.377 4.695 4.320 -0.003 0.000 0.260 30 K C -1.563 175.076 176.600 0.065 0.000 0.949 30 K CA -0.927 55.424 56.287 0.108 0.000 0.834 30 K CB 1.470 34.067 32.500 0.162 0.000 1.365 30 K HN 0.166 nan 8.250 nan 0.000 0.437 31 N N 0.870 119.586 118.700 0.027 0.000 2.525 31 N HA 0.234 4.972 4.740 -0.003 0.000 0.271 31 N C -0.862 174.615 175.510 -0.054 0.000 1.194 31 N CA -0.131 52.923 53.050 0.006 0.000 0.964 31 N CB 1.339 39.834 38.487 0.012 0.000 1.126 31 N HN 0.154 nan 8.380 nan 0.000 0.452 32 V N 2.525 122.391 119.914 -0.080 0.000 2.487 32 V HA 0.287 4.405 4.120 -0.003 0.000 0.298 32 V C -0.205 175.815 176.094 -0.122 0.000 1.028 32 V CA -0.900 61.292 62.300 -0.179 0.000 0.860 32 V CB 1.766 33.430 31.823 -0.264 0.000 0.991 32 V HN 0.431 nan 8.190 nan 0.000 0.427 33 L N 6.651 127.767 121.223 -0.178 0.000 2.264 33 L HA 0.567 4.905 4.340 -0.003 0.000 0.289 33 L C -0.712 175.987 176.870 -0.285 0.000 1.044 33 L CA 0.279 54.979 54.840 -0.232 0.000 0.807 33 L CB 0.753 42.613 42.059 -0.330 0.000 1.192 33 L HN 0.552 nan 8.230 nan 0.000 0.425 34 L N 6.470 127.575 121.223 -0.198 0.000 2.280 34 L HA 0.476 4.814 4.340 -0.003 0.000 0.287 34 L C -0.766 175.936 176.870 -0.280 0.000 1.023 34 L CA -0.783 53.917 54.840 -0.235 0.000 0.819 34 L CB 1.610 43.616 42.059 -0.088 0.000 1.212 34 L HN 0.352 nan 8.230 nan 0.000 0.420 35 V N 4.178 123.852 119.914 -0.399 0.000 2.293 35 V HA 0.311 4.429 4.120 -0.003 0.000 0.275 35 V C -0.076 175.950 176.094 -0.113 0.000 1.021 35 V CA -0.432 61.683 62.300 -0.308 0.000 0.815 35 V CB 0.658 32.204 31.823 -0.461 0.000 1.025 35 V HN 0.373 nan 8.190 nan 0.000 0.448 36 F N 5.545 125.480 119.950 -0.024 0.000 2.399 36 F HA 0.675 5.201 4.527 -0.002 0.000 0.342 36 F C 0.122 176.000 175.800 0.132 0.000 1.106 36 F CA -0.285 57.716 58.000 0.002 0.000 1.196 36 F CB 0.982 39.979 39.000 -0.005 0.000 1.163 36 F HN 0.536 nan 8.300 nan 0.000 0.547 37 F N 2.217 122.275 119.950 0.179 0.000 2.631 37 F HA 0.571 5.097 4.527 -0.002 0.000 0.308 37 F C -2.565 173.319 175.800 0.140 0.000 1.097 37 F CA -2.544 55.540 58.000 0.140 0.000 0.952 37 F CB 0.882 39.954 39.000 0.120 0.000 1.307 37 F HN 0.123 nan 8.300 nan 0.000 0.450 38 P HA 0.006 nan 4.420 nan 0.000 0.210 38 P C -0.325 177.000 177.300 0.041 0.000 1.192 38 P CA 1.305 64.447 63.100 0.071 0.000 0.913 38 P CB 0.972 32.730 31.700 0.096 0.000 0.774 39 L N -1.531 119.793 121.223 0.168 0.000 2.455 39 L HA 0.561 4.899 4.340 -0.003 0.000 0.264 39 L C -0.073 176.811 176.870 0.024 0.000 0.968 39 L CA -1.419 53.485 54.840 0.106 0.000 0.827 39 L CB 2.063 44.160 42.059 0.064 0.000 1.317 39 L HN -0.074 nan 8.230 nan 0.000 0.407 40 A N 2.013 124.747 122.820 -0.144 0.000 2.448 40 A HA 0.455 4.773 4.320 -0.003 0.000 0.239 40 A C 0.268 177.213 177.584 -1.065 0.000 1.080 40 A CA 0.333 51.696 52.037 -1.123 0.000 0.779 40 A CB -0.399 17.996 19.000 -1.009 0.000 1.026 40 A HN 0.809 nan 8.150 nan 0.000 0.499 41 F N -1.273 117.836 119.950 -1.403 0.000 3.057 41 F HA -0.229 4.296 4.527 -0.003 0.000 0.287 41 F C 0.990 176.669 175.800 -0.201 0.000 0.834 41 F CA 0.903 58.553 58.000 -0.584 0.000 1.147 41 F CB -2.490 36.309 39.000 -0.336 0.000 1.245 41 F HN 0.872 nan 8.300 nan 0.000 0.509 42 T N -2.870 111.652 114.554 -0.052 0.000 2.912 42 T HA 0.662 5.010 4.350 -0.003 0.000 0.288 42 T C 1.160 175.948 174.700 0.148 0.000 1.030 42 T CA -0.326 61.819 62.100 0.074 0.000 1.020 42 T CB 1.832 70.739 68.868 0.065 0.000 1.056 42 T HN 0.184 nan 8.240 nan 0.000 0.480 43 G N 1.401 110.282 108.800 0.135 0.000 2.529 43 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.219 43 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.219 43 G C 1.181 176.169 174.900 0.147 0.000 1.177 43 G CA 1.145 46.330 45.100 0.141 0.000 0.773 43 G HN 0.679 nan 8.290 nan 0.000 0.573 44 I N 1.361 122.008 120.570 0.129 0.000 2.113 44 I HA -0.168 4.000 4.170 -0.003 0.000 0.238 44 I C 3.101 179.308 176.117 0.150 0.000 1.070 44 I CA 1.336 62.710 61.300 0.123 0.000 1.332 44 I CB -0.841 37.224 38.000 0.108 0.000 1.044 44 I HN 0.470 nan 8.210 nan 0.000 0.402 45 C N -0.313 119.100 119.300 0.189 0.000 2.472 45 C HA -0.008 4.450 4.460 -0.003 0.000 0.278 45 C C 2.636 177.772 174.990 0.243 0.000 1.447 45 C CA 0.079 59.214 59.018 0.195 0.000 1.773 45 C CB -1.350 26.532 27.740 0.236 0.000 1.793 45 C HN 0.554 nan 8.230 nan 0.000 0.544 46 Q N 2.406 122.420 119.800 0.358 0.000 2.046 46 Q HA 0.080 4.418 4.340 -0.003 0.000 0.200 46 Q C 2.364 178.503 176.000 0.231 0.000 0.975 46 Q CA 2.533 58.606 55.803 0.449 0.000 0.836 46 Q CB -0.951 28.072 28.738 0.474 0.000 0.896 46 Q HN 0.573 nan 8.270 nan 0.000 0.428 47 G N 0.069 108.971 108.800 0.171 0.000 2.422 47 G HA2 -0.277 3.681 3.960 -0.003 0.000 0.218 47 G HA3 -0.277 3.681 3.960 -0.003 0.000 0.218 47 G C 1.208 176.152 174.900 0.074 0.000 1.146 47 G CA 0.850 46.016 45.100 0.110 0.000 0.769 47 G HN 0.489 nan 8.290 nan 0.000 0.547 48 E N -0.143 120.098 120.200 0.068 0.000 2.051 48 E HA -0.027 4.321 4.350 -0.003 0.000 0.192 48 E C 2.551 179.143 176.600 -0.014 0.000 0.991 48 E CA 0.607 57.030 56.400 0.038 0.000 0.799 48 E CB -0.174 29.585 29.700 0.098 0.000 0.748 48 E HN 0.376 nan 8.360 nan 0.000 0.449 49 L N 0.973 122.129 121.223 -0.111 0.000 2.217 49 L HA -0.136 4.202 4.340 -0.003 0.000 0.211 49 L C 1.740 178.511 176.870 -0.165 0.000 1.107 49 L CA 0.538 55.154 54.840 -0.374 0.000 0.783 49 L CB -0.260 41.225 42.059 -0.956 0.000 0.919 49 L HN 0.069 nan 8.230 nan 0.000 0.442 50 D N 0.047 120.498 120.400 0.085 0.000 2.144 50 D HA -0.172 4.466 4.640 -0.003 0.000 0.200 50 D C 2.287 178.670 176.300 0.140 0.000 0.978 50 D CA 1.047 55.169 54.000 0.204 0.000 0.833 50 D CB -0.037 40.857 40.800 0.156 0.000 0.961 50 D HN 0.388 nan 8.370 nan 0.000 0.470 51 Q N -0.143 119.714 119.800 0.094 0.000 2.050 51 Q HA -0.119 4.219 4.340 -0.003 0.000 0.202 51 Q C 2.157 178.288 176.000 0.218 0.000 0.980 51 Q CA 0.604 56.494 55.803 0.145 0.000 0.840 51 Q CB -0.173 28.580 28.738 0.026 0.000 0.898 51 Q HN 0.188 nan 8.270 nan 0.000 0.424 52 L N 1.513 122.784 121.223 0.080 0.000 2.012 52 L HA -0.214 4.125 4.340 -0.003 0.000 0.210 52 L C 2.353 179.305 176.870 0.135 0.000 1.073 52 L CA 1.907 56.758 54.840 0.018 0.000 0.748 52 L CB -0.732 41.104 42.059 -0.371 0.000 0.891 52 L HN 0.122 nan 8.230 nan 0.000 0.431 53 R N -0.544 120.074 120.500 0.197 0.000 2.083 53 R HA -0.194 4.145 4.340 -0.003 0.000 0.237 53 R C 1.777 178.185 176.300 0.180 0.000 1.137 53 R CA 2.060 58.350 56.100 0.316 0.000 0.951 53 R CB -0.467 30.062 30.300 0.381 0.000 0.851 53 R HN 0.402 nan 8.270 nan 0.000 0.434 54 D N -0.467 120.003 120.400 0.116 0.000 2.263 54 D HA -0.112 4.527 4.640 -0.003 0.000 0.208 54 D C 0.712 176.863 176.300 -0.248 0.000 0.971 54 D CA 1.086 55.053 54.000 -0.056 0.000 0.867 54 D CB -0.033 40.710 40.800 -0.095 0.000 0.929 54 D HN 0.453 nan 8.370 nan 0.000 0.492 55 H N -0.440 118.708 119.070 0.131 0.000 2.512 55 H HA 0.125 4.679 4.556 -0.003 0.000 0.276 55 H C 1.480 176.875 175.328 0.111 0.000 1.126 55 H CA -0.331 55.776 56.048 0.099 0.000 1.060 55 H CB 0.612 30.462 29.762 0.148 0.000 1.646 55 H HN 0.010 nan 8.280 nan 0.000 0.571 56 L N 2.334 123.685 121.223 0.213 0.000 2.089 56 L HA -0.092 4.246 4.340 -0.003 0.000 0.213 56 L C -0.852 176.077 176.870 0.098 0.000 1.079 56 L CA 1.776 56.745 54.840 0.216 0.000 0.758 56 L CB -0.905 41.274 42.059 0.201 0.000 0.891 56 L HN 0.137 nan 8.230 nan 0.000 0.433 57 P HA -0.147 nan 4.420 nan 0.000 0.222 57 P C 1.036 178.266 177.300 -0.117 0.000 1.147 57 P CA 1.294 64.376 63.100 -0.030 0.000 0.790 57 P CB -0.006 31.674 31.700 -0.033 0.000 0.780 58 E N -2.505 117.532 120.200 -0.272 0.000 2.442 58 E HA 0.026 4.374 4.350 -0.003 0.000 0.195 58 E C 0.794 177.004 176.600 -0.651 0.000 1.030 58 E CA 0.648 56.740 56.400 -0.514 0.000 0.869 58 E CB -0.111 29.141 29.700 -0.747 0.000 0.857 58 E HN 0.344 nan 8.360 nan 0.000 0.505 59 F N 0.437 120.385 119.950 -0.004 0.000 2.680 59 F HA 0.221 4.746 4.527 -0.003 0.000 0.290 59 F C 0.942 176.709 175.800 -0.054 0.000 1.114 59 F CA -0.073 57.900 58.000 -0.046 0.000 1.333 59 F CB 0.728 39.678 39.000 -0.082 0.000 1.091 59 F HN -0.195 nan 8.300 nan 0.000 0.606 60 E N 1.622 121.893 120.200 0.118 0.000 2.346 60 E HA 0.308 4.656 4.350 -0.003 0.000 0.239 60 E C -1.024 175.610 176.600 0.056 0.000 0.943 60 E CA -0.258 56.195 56.400 0.087 0.000 0.751 60 E CB 0.109 29.878 29.700 0.116 0.000 1.241 60 E HN 0.413 nan 8.360 nan 0.000 0.423 61 N N 1.528 120.252 118.700 0.041 0.000 3.574 61 N HA 0.209 4.947 4.740 -0.003 0.000 0.340 61 N C 0.038 175.570 175.510 0.036 0.000 1.650 61 N CA -0.554 52.512 53.050 0.027 0.000 0.762 61 N CB 0.212 38.698 38.487 -0.002 0.000 2.206 61 N HN -0.052 nan 8.380 nan 0.000 0.621 62 D N -0.818 119.597 120.400 0.025 0.000 2.264 62 D HA -0.045 4.594 4.640 -0.003 0.000 0.208 62 D C -0.091 176.229 176.300 0.033 0.000 0.966 62 D CA 1.141 55.159 54.000 0.030 0.000 0.864 62 D CB -0.104 40.707 40.800 0.019 0.000 0.933 62 D HN 0.481 nan 8.370 nan 0.000 0.499 63 D N -0.578 119.836 120.400 0.023 0.000 2.417 63 D HA 0.101 4.739 4.640 -0.003 0.000 0.207 63 D C 0.064 176.380 176.300 0.026 0.000 1.075 63 D CA 0.263 54.277 54.000 0.024 0.000 0.851 63 D CB 0.931 41.737 40.800 0.010 0.000 0.976 63 D HN -0.055 nan 8.370 nan 0.000 0.505 64 S N -0.104 115.611 115.700 0.025 0.000 2.564 64 S HA 0.781 5.250 4.470 -0.003 0.000 0.274 64 S C -0.856 173.750 174.600 0.010 0.000 1.124 64 S CA -0.855 57.354 58.200 0.015 0.000 0.869 64 S CB 2.806 66.020 63.200 0.022 0.000 1.105 64 S HN 0.171 nan 8.310 nan 0.000 0.472 65 A N 0.831 123.611 122.820 -0.067 0.000 2.435 65 A HA 0.942 5.260 4.320 -0.003 0.000 0.304 65 A C -0.962 176.513 177.584 -0.181 0.000 1.064 65 A CA -0.809 51.150 52.037 -0.130 0.000 0.727 65 A CB 1.479 20.251 19.000 -0.380 0.000 1.284 65 A HN 1.273 nan 8.150 nan 0.000 0.415 66 A N 1.571 124.300 122.820 -0.152 0.000 2.330 66 A HA 0.741 5.059 4.320 -0.003 0.000 0.313 66 A C -1.112 176.339 177.584 -0.223 0.000 1.124 66 A CA -0.341 51.550 52.037 -0.244 0.000 0.774 66 A CB 0.611 19.425 19.000 -0.309 0.000 1.198 66 A HN 0.836 nan 8.150 nan 0.000 0.465 67 L N 2.263 123.335 121.223 -0.252 0.000 2.376 67 L HA 0.695 5.033 4.340 -0.003 0.000 0.275 67 L C 0.324 177.059 176.870 -0.225 0.000 0.987 67 L CA -0.637 54.111 54.840 -0.154 0.000 0.828 67 L CB 1.968 43.970 42.059 -0.096 0.000 1.249 67 L HN 0.788 nan 8.230 nan 0.000 0.409 68 A N 5.017 127.774 122.820 -0.106 0.000 2.306 68 A HA 0.887 5.205 4.320 -0.003 0.000 0.314 68 A C -0.550 176.993 177.584 -0.069 0.000 1.164 68 A CA -0.315 51.691 52.037 -0.051 0.000 0.822 68 A CB 0.631 19.692 19.000 0.103 0.000 1.130 68 A HN 0.678 nan 8.150 nan 0.000 0.496 69 I N 1.577 122.032 120.570 -0.191 0.000 2.619 69 I HA 0.554 4.723 4.170 -0.003 0.000 0.292 69 I C 0.088 175.891 176.117 -0.523 0.000 1.100 69 I CA -0.220 60.842 61.300 -0.397 0.000 1.043 69 I CB 2.503 40.008 38.000 -0.826 0.000 1.239 69 I HN 0.816 nan 8.210 nan 0.000 0.420 70 S N 3.384 118.802 115.700 -0.471 0.000 2.656 70 S HA 0.380 4.848 4.470 -0.003 0.000 0.273 70 S C 0.236 174.779 174.600 -0.094 0.000 1.168 70 S CA -0.395 57.478 58.200 -0.545 0.000 0.817 70 S CB 1.545 63.906 63.200 -1.399 0.000 1.146 70 S HN 0.606 nan 8.310 nan 0.000 0.475 71 V N -0.413 119.474 119.914 -0.046 0.000 3.510 71 V HA 0.411 4.530 4.120 -0.003 0.000 0.270 71 V C 1.030 177.163 176.094 0.065 0.000 1.201 71 V CA 0.718 63.010 62.300 -0.013 0.000 1.166 71 V CB -1.506 30.250 31.823 -0.111 0.000 0.825 71 V HN 0.997 nan 8.190 nan 0.000 0.484 72 G N 2.037 110.857 108.800 0.033 0.000 2.467 72 G HA2 0.518 4.476 3.960 -0.003 0.000 0.257 72 G HA3 0.518 4.476 3.960 -0.003 0.000 0.257 72 G C -2.446 172.190 174.900 -0.440 0.000 1.227 72 G CA -1.054 43.944 45.100 -0.169 0.000 0.835 72 G HN 0.395 nan 8.290 nan 0.000 0.556 73 P HA 0.194 nan 4.420 nan 0.000 0.276 73 P C -2.169 174.843 177.300 -0.479 0.000 1.261 73 P CA -1.458 61.212 63.100 -0.717 0.000 0.800 73 P CB 1.564 32.545 31.700 -1.199 0.000 1.066 74 P HA -0.123 nan 4.420 nan 0.000 0.215 74 P C -1.351 175.917 177.300 -0.054 0.000 1.157 74 P CA 2.757 65.804 63.100 -0.088 0.000 0.874 74 P CB -1.772 29.907 31.700 -0.036 0.000 0.790 75 P HA -0.140 nan 4.420 nan 0.000 0.215 75 P C 1.534 178.855 177.300 0.035 0.000 1.153 75 P CA 1.872 64.957 63.100 -0.025 0.000 0.853 75 P CB -0.689 30.977 31.700 -0.057 0.000 0.788 76 T N -1.567 112.974 114.554 -0.022 0.000 2.674 76 T HA -0.189 4.159 4.350 -0.003 0.000 0.265 76 T C 1.546 176.368 174.700 0.203 0.000 1.039 76 T CA 1.508 63.670 62.100 0.103 0.000 1.150 76 T CB -1.181 67.680 68.868 -0.011 0.000 0.864 76 T HN 0.359 nan 8.240 nan 0.000 0.427 77 H N 0.312 119.467 119.070 0.142 0.000 2.421 77 H HA 0.015 4.569 4.556 -0.003 0.000 0.298 77 H C 2.509 177.939 175.328 0.171 0.000 1.087 77 H CA 1.091 57.261 56.048 0.203 0.000 1.330 77 H CB 0.118 29.992 29.762 0.187 0.000 1.388 77 H HN 0.237 nan 8.280 nan 0.000 0.526 78 K N 0.808 121.345 120.400 0.228 0.000 2.025 78 K HA -0.133 4.185 4.320 -0.003 0.000 0.207 78 K C 1.930 178.617 176.600 0.145 0.000 1.049 78 K CA 1.128 57.499 56.287 0.139 0.000 0.933 78 K CB 0.122 32.674 32.500 0.088 0.000 0.714 78 K HN 0.119 nan 8.250 nan 0.000 0.438 79 I N 0.355 121.048 120.570 0.206 0.000 2.127 79 I HA -0.277 3.892 4.170 -0.003 0.000 0.241 79 I C 2.250 178.559 176.117 0.319 0.000 1.075 79 I CA 1.219 62.666 61.300 0.244 0.000 1.334 79 I CB -1.385 36.798 38.000 0.306 0.000 1.040 79 I HN 0.454 nan 8.210 nan 0.000 0.405 80 W N 1.961 123.343 121.300 0.136 0.000 2.358 80 W HA -0.177 4.482 4.660 -0.003 0.000 0.303 80 W C 2.720 179.110 176.519 -0.215 0.000 1.208 80 W CA 2.239 59.547 57.345 -0.062 0.000 1.274 80 W CB -0.549 28.640 29.460 -0.451 0.000 1.138 80 W HN 0.162 nan 8.180 nan 0.000 0.515 81 A N -0.631 122.144 122.820 -0.075 0.000 1.883 81 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 81 A C 1.981 179.357 177.584 -0.348 0.000 1.186 81 A CA 2.675 54.533 52.037 -0.297 0.000 0.624 81 A CB -1.325 17.630 19.000 -0.075 0.000 0.822 81 A HN 0.279 nan 8.150 nan 0.000 0.444 82 T N 0.015 114.475 114.554 -0.156 0.000 2.708 82 T HA -0.164 4.184 4.350 -0.003 0.000 0.266 82 T C 2.056 176.656 174.700 -0.167 0.000 1.037 82 T CA 1.721 63.746 62.100 -0.126 0.000 1.146 82 T CB -0.271 68.574 68.868 -0.039 0.000 0.865 82 T HN 0.616 nan 8.240 nan 0.000 0.435 83 Q N 0.512 120.230 119.800 -0.138 0.000 2.224 83 Q HA 0.015 4.353 4.340 -0.003 0.000 0.203 83 Q C 2.274 178.099 176.000 -0.292 0.000 0.970 83 Q CA 1.076 56.805 55.803 -0.123 0.000 0.865 83 Q CB 0.018 28.781 28.738 0.041 0.000 0.922 83 Q HN 0.365 nan 8.270 nan 0.000 0.445 84 S N -1.228 114.091 115.700 -0.636 0.000 2.517 84 S HA 0.171 4.639 4.470 -0.003 0.000 0.214 84 S C 0.990 175.080 174.600 -0.851 0.000 0.991 84 S CA 0.505 58.101 58.200 -1.006 0.000 0.906 84 S CB 0.970 62.818 63.200 -2.253 0.000 0.789 84 S HN 0.593 nan 8.310 nan 0.000 0.513 85 G N 1.779 110.225 108.800 -0.590 0.000 2.149 85 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.235 85 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.235 85 G C -0.286 174.517 174.900 -0.162 0.000 1.018 85 G CA -0.526 44.400 45.100 -0.290 0.000 0.728 85 G HN 0.356 nan 8.290 nan 0.000 0.508 86 F N 2.053 121.743 119.950 -0.434 0.000 2.423 86 F HA 0.413 4.938 4.527 -0.003 0.000 0.356 86 F C 1.818 177.187 175.800 -0.719 0.000 1.170 86 F CA -0.561 56.950 58.000 -0.815 0.000 1.163 86 F CB 0.451 38.793 39.000 -1.097 0.000 1.318 86 F HN 0.164 nan 8.300 nan 0.000 0.569 87 T N -0.891 113.492 114.554 -0.286 0.000 3.129 87 T HA 0.127 4.476 4.350 -0.003 0.000 0.251 87 T C 0.364 175.020 174.700 -0.073 0.000 1.117 87 T CA -0.078 61.943 62.100 -0.130 0.000 1.034 87 T CB -0.869 67.997 68.868 -0.003 0.000 0.968 87 T HN 0.156 nan 8.240 nan 0.000 0.526 88 F N 0.270 120.240 119.950 0.033 0.000 2.411 88 F HA 0.801 5.326 4.527 -0.003 0.000 0.324 88 F C -3.076 172.724 175.800 -0.001 0.000 1.086 88 F CA -3.988 54.015 58.000 0.005 0.000 1.028 88 F CB -0.517 38.459 39.000 -0.040 0.000 1.284 88 F HN -0.297 nan 8.300 nan 0.000 0.501 89 P HA 0.256 nan 4.420 nan 0.000 0.271 89 P C -1.127 176.273 177.300 0.166 0.000 1.220 89 P CA 0.094 63.292 63.100 0.163 0.000 0.768 89 P CB 0.775 32.572 31.700 0.161 0.000 0.848 90 L N 4.513 125.780 121.223 0.074 0.000 2.319 90 L HA 0.376 4.714 4.340 -0.003 0.000 0.281 90 L C -0.299 176.602 176.870 0.052 0.000 1.005 90 L CA -0.022 54.824 54.840 0.009 0.000 0.828 90 L CB 0.921 42.929 42.059 -0.084 0.000 1.227 90 L HN 0.210 nan 8.230 nan 0.000 0.415 91 L N 1.861 123.092 121.223 0.013 0.000 2.322 91 L HA 0.548 4.886 4.340 -0.003 0.000 0.279 91 L C 0.166 177.116 176.870 0.133 0.000 1.036 91 L CA -0.553 54.322 54.840 0.058 0.000 0.807 91 L CB 1.637 43.662 42.059 -0.056 0.000 1.226 91 L HN 0.482 nan 8.230 nan 0.000 0.433 92 S N 0.833 116.640 115.700 0.177 0.000 2.399 92 S HA 0.089 4.557 4.470 -0.003 0.000 0.301 92 S C -0.119 174.549 174.600 0.112 0.000 1.093 92 S CA -0.390 57.920 58.200 0.183 0.000 1.077 92 S CB 0.525 63.799 63.200 0.123 0.000 0.980 92 S HN 0.495 nan 8.310 nan 0.000 0.494 93 D N 2.356 122.797 120.400 0.069 0.000 3.110 93 D HA 0.185 4.824 4.640 -0.003 0.000 0.254 93 D C 0.389 176.711 176.300 0.037 0.000 1.283 93 D CA -0.417 53.591 54.000 0.013 0.000 0.944 93 D CB -0.397 40.391 40.800 -0.021 0.000 1.066 93 D HN 0.512 nan 8.370 nan 0.000 0.496 94 F N -0.008 119.920 119.950 -0.036 0.000 2.220 94 F HA 0.223 4.749 4.527 -0.001 0.000 0.290 94 F C 0.180 176.085 175.800 0.174 0.000 1.080 94 F CA 0.332 58.322 58.000 -0.017 0.000 1.318 94 F CB 0.460 39.467 39.000 0.011 0.000 1.063 94 F HN 0.097 nan 8.300 nan 0.000 0.498 95 W N 4.027 125.229 121.300 -0.163 0.000 3.097 95 W HA 0.244 4.903 4.660 -0.002 0.000 0.325 95 W C -2.588 173.902 176.519 -0.049 0.000 1.056 95 W CA -1.731 55.483 57.345 -0.218 0.000 1.254 95 W CB 0.457 29.755 29.460 -0.269 0.000 1.202 95 W HN -0.135 nan 8.180 nan 0.000 0.400 96 P HA -0.068 nan 4.420 nan 0.000 0.264 96 P C -0.290 176.845 177.300 -0.276 0.000 1.183 96 P CA 0.534 63.249 63.100 -0.641 0.000 0.763 96 P CB 0.602 32.006 31.700 -0.493 0.000 0.807 97 H N 2.122 121.011 119.070 -0.303 0.000 3.138 97 H HA 0.136 4.691 4.556 -0.002 0.000 0.275 97 H C 1.577 176.740 175.328 -0.274 0.000 0.997 97 H CA 1.414 57.369 56.048 -0.154 0.000 1.460 97 H CB -0.486 29.261 29.762 -0.026 0.000 1.524 97 H HN 0.861 nan 8.280 nan 0.000 0.532 98 G N 3.647 112.374 108.800 -0.122 0.000 2.179 98 G HA2 -0.361 3.597 3.960 -0.003 0.000 0.257 98 G HA3 -0.361 3.597 3.960 -0.003 0.000 0.257 98 G C 1.336 175.986 174.900 -0.417 0.000 1.010 98 G CA 0.701 45.606 45.100 -0.325 0.000 0.736 98 G HN 0.854 nan 8.290 nan 0.000 0.513 99 A N -0.753 121.918 122.820 -0.249 0.000 1.865 99 A HA 0.106 4.424 4.320 -0.003 0.000 0.217 99 A C 2.612 180.145 177.584 -0.086 0.000 1.191 99 A CA 2.729 54.652 52.037 -0.190 0.000 0.623 99 A CB -0.552 18.361 19.000 -0.144 0.000 0.826 99 A HN 1.111 nan 8.150 nan 0.000 0.444 100 V N -0.243 119.668 119.914 -0.005 0.000 2.295 100 V HA -0.220 3.898 4.120 -0.003 0.000 0.246 100 V C 2.786 179.015 176.094 0.225 0.000 1.049 100 V CA 2.301 64.688 62.300 0.146 0.000 1.024 100 V CB -0.937 30.915 31.823 0.047 0.000 0.648 100 V HN 0.560 nan 8.190 nan 0.000 0.447 101 S N -0.610 115.178 115.700 0.146 0.000 2.374 101 S HA -0.318 4.150 4.470 -0.003 0.000 0.227 101 S C 2.011 176.620 174.600 0.015 0.000 1.037 101 S CA 1.841 60.072 58.200 0.051 0.000 1.024 101 S CB -0.336 62.976 63.200 0.187 0.000 0.861 101 S HN 0.671 nan 8.310 nan 0.000 0.456 102 Q N 0.475 120.233 119.800 -0.071 0.000 2.079 102 Q HA 0.012 4.350 4.340 -0.003 0.000 0.200 102 Q C 2.476 178.470 176.000 -0.009 0.000 0.974 102 Q CA 1.305 57.080 55.803 -0.046 0.000 0.840 102 Q CB -0.334 28.291 28.738 -0.188 0.000 0.898 102 Q HN 0.602 nan 8.270 nan 0.000 0.430 103 A N -0.239 122.581 122.820 0.000 0.000 2.070 103 A HA -0.157 4.161 4.320 -0.003 0.000 0.220 103 A C 1.252 178.761 177.584 -0.124 0.000 1.159 103 A CA 1.031 53.041 52.037 -0.045 0.000 0.656 103 A CB -0.467 18.518 19.000 -0.026 0.000 0.800 103 A HN 0.420 nan 8.150 nan 0.000 0.453 104 Y N -0.914 119.311 120.300 -0.126 0.000 2.466 104 Y HA 0.319 4.867 4.550 -0.003 0.000 0.272 104 Y C 1.754 177.605 175.900 -0.083 0.000 1.169 104 Y CA 0.394 58.368 58.100 -0.209 0.000 1.285 104 Y CB 0.209 38.427 38.460 -0.403 0.000 1.078 104 Y HN 0.440 nan 8.280 nan 0.000 0.523 105 G N 0.715 109.545 108.800 0.050 0.000 2.176 105 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.252 105 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.252 105 G C 0.354 175.293 174.900 0.064 0.000 1.024 105 G CA 0.590 45.726 45.100 0.061 0.000 0.755 105 G HN 0.602 nan 8.290 nan 0.000 0.507 106 V N -3.502 116.421 119.914 0.014 0.000 2.915 106 V HA 0.735 4.853 4.120 -0.003 0.000 0.364 106 V C 0.140 176.256 176.094 0.036 0.000 1.354 106 V CA -0.897 61.379 62.300 -0.041 0.000 1.213 106 V CB -0.190 31.503 31.823 -0.217 0.000 1.268 106 V HN 0.549 nan 8.190 nan 0.000 0.557 107 F N 2.341 122.252 119.950 -0.065 0.000 2.420 107 F HA 0.531 5.055 4.527 -0.005 0.000 0.342 107 F C 0.322 176.116 175.800 -0.010 0.000 1.113 107 F CA -1.189 56.795 58.000 -0.026 0.000 1.059 107 F CB 1.456 40.451 39.000 -0.007 0.000 1.128 107 F HN 0.260 nan 8.300 nan 0.000 0.475 108 N N 4.385 122.683 118.700 -0.670 0.000 2.521 108 N HA 0.049 4.787 4.740 -0.003 0.000 0.236 108 N C 0.812 175.848 175.510 -0.790 0.000 1.067 108 N CA -0.132 52.608 53.050 -0.516 0.000 0.939 108 N CB 0.622 38.903 38.487 -0.342 0.000 1.201 108 N HN 0.726 nan 8.380 nan 0.000 0.511 109 E N 2.208 122.184 120.200 -0.375 0.000 2.204 109 E HA -0.257 4.091 4.350 -0.003 0.000 0.195 109 E C 1.575 178.104 176.600 -0.118 0.000 0.990 109 E CA 1.467 57.795 56.400 -0.119 0.000 0.821 109 E CB 0.158 29.892 29.700 0.057 0.000 0.750 109 E HN 0.759 nan 8.360 nan 0.000 0.477 110 Q N -1.216 118.498 119.800 -0.143 0.000 2.096 110 Q HA 0.032 4.370 4.340 -0.003 0.000 0.197 110 Q C 1.762 177.698 176.000 -0.106 0.000 0.964 110 Q CA 1.242 56.989 55.803 -0.093 0.000 0.838 110 Q CB -0.086 28.608 28.738 -0.073 0.000 0.906 110 Q HN 0.301 nan 8.270 nan 0.000 0.444 111 A N -0.619 122.106 122.820 -0.158 0.000 2.095 111 A HA 0.337 4.655 4.320 -0.003 0.000 0.212 111 A C 1.380 178.888 177.584 -0.127 0.000 1.162 111 A CA 0.766 52.732 52.037 -0.119 0.000 0.753 111 A CB -0.021 18.916 19.000 -0.104 0.000 0.840 111 A HN 0.587 nan 8.150 nan 0.000 0.468 112 G N -0.137 108.500 108.800 -0.272 0.000 2.171 112 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.238 112 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.238 112 G C 0.049 174.980 174.900 0.051 0.000 1.039 112 G CA 0.419 45.437 45.100 -0.137 0.000 0.759 112 G HN 1.419 nan 8.290 nan 0.000 0.501 113 I N -3.573 116.822 120.570 -0.291 0.000 3.074 113 I HA 0.900 5.069 4.170 -0.003 0.000 0.310 113 I C 0.246 176.285 176.117 -0.130 0.000 1.153 113 I CA -1.337 59.944 61.300 -0.033 0.000 0.993 113 I CB 1.929 39.926 38.000 -0.005 0.000 1.237 113 I HN 0.479 nan 8.210 nan 0.000 0.443 114 A N 2.887 125.765 122.820 0.096 0.000 2.371 114 A HA 0.452 4.770 4.320 -0.003 0.000 0.257 114 A C -0.160 177.447 177.584 0.038 0.000 1.089 114 A CA -0.497 51.611 52.037 0.119 0.000 0.794 114 A CB 0.047 19.169 19.000 0.204 0.000 1.029 114 A HN 0.801 nan 8.150 nan 0.000 0.488 115 N N 0.378 119.086 118.700 0.014 0.000 2.408 115 N HA 0.161 4.899 4.740 -0.003 0.000 0.260 115 N C -0.179 175.375 175.510 0.072 0.000 1.242 115 N CA -0.174 52.886 53.050 0.018 0.000 0.959 115 N CB 0.509 38.987 38.487 -0.015 0.000 1.201 115 N HN 0.541 nan 8.380 nan 0.000 0.511 116 R N 0.456 121.007 120.500 0.086 0.000 3.688 116 R HA 0.176 4.515 4.340 -0.003 0.000 0.194 116 R C 0.471 176.817 176.300 0.078 0.000 1.677 116 R CA -0.213 55.965 56.100 0.130 0.000 1.351 116 R CB -0.592 29.790 30.300 0.137 0.000 1.338 116 R HN 0.426 nan 8.270 nan 0.000 0.731 117 G N 0.378 109.216 108.800 0.064 0.000 2.410 117 G HA2 0.427 4.386 3.960 -0.003 0.000 0.330 117 G HA3 0.427 4.386 3.960 -0.003 0.000 0.330 117 G C -0.594 174.272 174.900 -0.057 0.000 1.142 117 G CA -0.211 44.835 45.100 -0.089 0.000 0.902 117 G HN 0.198 nan 8.290 nan 0.000 0.491 118 T N 0.347 114.715 114.554 -0.310 0.000 2.912 118 T HA 0.643 4.991 4.350 -0.003 0.000 0.299 118 T C -1.314 173.146 174.700 -0.399 0.000 1.052 118 T CA -0.131 61.833 62.100 -0.227 0.000 0.996 118 T CB 1.261 70.047 68.868 -0.137 0.000 1.070 118 T HN 0.344 nan 8.240 nan 0.000 0.465 119 F N 0.420 120.441 119.950 0.120 0.000 2.613 119 F HA 0.696 5.221 4.527 -0.004 0.000 0.310 119 F C -0.598 175.289 175.800 0.144 0.000 1.085 119 F CA -1.118 57.012 58.000 0.216 0.000 0.945 119 F CB 1.826 40.966 39.000 0.234 0.000 1.298 119 F HN 0.212 nan 8.300 nan 0.000 0.455 120 V N 2.844 123.010 119.914 0.420 0.000 2.540 120 V HA 0.594 4.712 4.120 -0.003 0.000 0.302 120 V C -0.883 175.338 176.094 0.212 0.000 1.035 120 V CA -0.795 61.623 62.300 0.196 0.000 0.873 120 V CB 1.989 33.874 31.823 0.104 0.000 0.992 120 V HN 0.529 nan 8.190 nan 0.000 0.428 121 V N 4.616 124.606 119.914 0.127 0.000 2.417 121 V HA 0.406 4.524 4.120 -0.003 0.000 0.291 121 V C -0.141 175.992 176.094 0.065 0.000 1.024 121 V CA -0.818 61.546 62.300 0.106 0.000 0.861 121 V CB 1.798 33.673 31.823 0.086 0.000 0.985 121 V HN 1.045 nan 8.190 nan 0.000 0.436 122 D N 4.342 124.782 120.400 0.067 0.000 2.414 122 D HA 0.151 4.789 4.640 -0.003 0.000 0.259 122 D C 0.960 177.287 176.300 0.044 0.000 1.269 122 D CA -0.642 53.389 54.000 0.051 0.000 1.028 122 D CB 0.691 41.522 40.800 0.052 0.000 1.093 122 D HN 0.305 nan 8.370 nan 0.000 0.545 123 R N -0.832 119.693 120.500 0.041 0.000 2.341 123 R HA 0.005 4.343 4.340 -0.003 0.000 0.213 123 R C 1.138 177.458 176.300 0.034 0.000 1.082 123 R CA 0.652 56.777 56.100 0.042 0.000 1.017 123 R CB -0.132 30.191 30.300 0.037 0.000 0.860 123 R HN 0.320 nan 8.270 nan 0.000 0.473 124 S N -0.989 114.728 115.700 0.030 0.000 2.540 124 S HA 0.152 4.620 4.470 -0.003 0.000 0.218 124 S C 1.020 175.630 174.600 0.017 0.000 0.977 124 S CA 0.494 58.707 58.200 0.021 0.000 0.918 124 S CB 1.365 64.576 63.200 0.019 0.000 0.806 124 S HN 0.605 nan 8.310 nan 0.000 0.496 125 G N 1.780 110.595 108.800 0.025 0.000 2.136 125 G HA2 -0.186 3.773 3.960 -0.003 0.000 0.242 125 G HA3 -0.186 3.773 3.960 -0.003 0.000 0.242 125 G C -0.116 174.795 174.900 0.018 0.000 0.989 125 G CA -0.334 44.777 45.100 0.017 0.000 0.682 125 G HN 0.398 nan 8.290 nan 0.000 0.522 126 I N 0.940 121.530 120.570 0.032 0.000 2.392 126 I HA 0.428 4.596 4.170 -0.003 0.000 0.295 126 I C 1.109 177.269 176.117 0.071 0.000 0.985 126 I CA -1.534 59.788 61.300 0.036 0.000 1.221 126 I CB 1.404 39.426 38.000 0.036 0.000 1.366 126 I HN -0.006 nan 8.210 nan 0.000 0.467 127 I N 6.492 127.111 120.570 0.080 0.000 2.517 127 I HA 0.074 4.242 4.170 -0.003 0.000 0.285 127 I C 1.297 177.514 176.117 0.166 0.000 1.106 127 I CA 0.035 61.428 61.300 0.155 0.000 1.402 127 I CB 0.506 38.605 38.000 0.165 0.000 1.399 127 I HN 0.474 nan 8.210 nan 0.000 0.535 128 R N 5.539 126.163 120.500 0.206 0.000 2.373 128 R HA 0.255 4.593 4.340 -0.003 0.000 0.221 128 R C -0.475 175.995 176.300 0.284 0.000 0.893 128 R CA 0.163 56.381 56.100 0.196 0.000 1.049 128 R CB 0.582 30.976 30.300 0.158 0.000 1.119 128 R HN 0.518 nan 8.270 nan 0.000 0.535 129 F N 0.383 120.414 119.950 0.136 0.000 2.596 129 F HA 0.623 5.149 4.527 -0.002 0.000 0.311 129 F C -1.824 174.050 175.800 0.123 0.000 1.116 129 F CA -0.958 57.108 58.000 0.110 0.000 0.957 129 F CB 1.820 40.874 39.000 0.090 0.000 1.250 129 F HN -0.084 nan 8.300 nan 0.000 0.444 130 A N 5.078 127.551 122.820 -0.577 0.000 2.398 130 A HA 0.671 4.989 4.320 -0.003 0.000 0.301 130 A C -1.588 175.500 177.584 -0.827 0.000 1.041 130 A CA -0.514 51.184 52.037 -0.565 0.000 0.711 130 A CB 1.675 20.570 19.000 -0.175 0.000 1.240 130 A HN 0.829 nan 8.150 nan 0.000 0.420 131 E N 2.255 122.037 120.200 -0.697 0.000 2.314 131 E HA 0.654 5.002 4.350 -0.003 0.000 0.272 131 E C -1.830 174.616 176.600 -0.257 0.000 0.884 131 E CA -0.692 55.460 56.400 -0.413 0.000 0.753 131 E CB 1.458 31.055 29.700 -0.171 0.000 1.213 131 E HN 0.557 nan 8.360 nan 0.000 0.432 132 M N 3.996 123.507 119.600 -0.148 0.000 2.210 132 M HA 0.262 4.740 4.480 -0.003 0.000 0.235 132 M C -1.313 174.966 176.300 -0.036 0.000 0.974 132 M CA -0.646 54.602 55.300 -0.087 0.000 1.043 132 M CB 1.349 33.889 32.600 -0.100 0.000 2.331 132 M HN 0.413 nan 8.290 nan 0.000 0.452 133 K N 1.751 122.154 120.400 0.005 0.000 2.107 133 K HA 0.325 4.643 4.320 -0.003 0.000 0.251 133 K C 0.298 176.904 176.600 0.010 0.000 1.012 133 K CA -0.282 56.014 56.287 0.014 0.000 0.920 133 K CB 0.777 33.299 32.500 0.036 0.000 1.033 133 K HN 0.676 nan 8.250 nan 0.000 0.478 134 Q N 0.860 120.665 119.800 0.008 0.000 2.432 134 Q HA 0.189 4.527 4.340 -0.003 0.000 0.264 134 Q C -2.235 173.774 176.000 0.015 0.000 1.035 134 Q CA -1.435 54.372 55.803 0.007 0.000 0.908 134 Q CB -0.511 28.230 28.738 0.004 0.000 1.280 134 Q HN 0.147 nan 8.270 nan 0.000 0.455 135 P HA 0.015 nan 4.420 nan 0.000 0.266 135 P C 0.517 177.830 177.300 0.022 0.000 1.195 135 P CA 1.287 64.399 63.100 0.019 0.000 0.768 135 P CB 0.484 32.192 31.700 0.013 0.000 0.838 136 G N 1.104 109.922 108.800 0.031 0.000 2.212 136 G HA2 -0.272 3.686 3.960 -0.003 0.000 0.266 136 G HA3 -0.272 3.686 3.960 -0.003 0.000 0.266 136 G C 0.196 175.113 174.900 0.028 0.000 0.978 136 G CA 0.238 45.357 45.100 0.031 0.000 0.632 136 G HN 0.617 nan 8.290 nan 0.000 0.537 137 E N 0.789 121.005 120.200 0.027 0.000 2.134 137 E HA 0.535 4.883 4.350 -0.003 0.000 0.278 137 E C 0.793 177.410 176.600 0.029 0.000 0.959 137 E CA -0.219 56.194 56.400 0.021 0.000 0.783 137 E CB 1.348 31.057 29.700 0.015 0.000 1.095 137 E HN 0.986 nan 8.360 nan 0.000 0.399 138 V N 2.643 122.568 119.914 0.019 0.000 2.811 138 V HA 0.411 4.530 4.120 -0.003 0.000 0.302 138 V C 0.362 176.453 176.094 -0.004 0.000 1.063 138 V CA -0.562 61.747 62.300 0.016 0.000 1.088 138 V CB 0.767 32.586 31.823 -0.007 0.000 0.982 138 V HN 0.625 nan 8.190 nan 0.000 0.485 139 R N 1.848 122.354 120.500 0.010 0.000 2.594 139 R HA 0.210 4.548 4.340 -0.003 0.000 0.272 139 R C -0.052 176.104 176.300 -0.239 0.000 1.074 139 R CA -0.399 55.698 56.100 -0.006 0.000 1.105 139 R CB 0.355 30.796 30.300 0.235 0.000 1.008 139 R HN 0.887 nan 8.270 nan 0.000 0.472 140 D N 2.584 122.836 120.400 -0.247 0.000 2.402 140 D HA -0.035 4.603 4.640 -0.003 0.000 0.235 140 D C 0.850 176.704 176.300 -0.743 0.000 1.226 140 D CA -0.009 53.785 54.000 -0.344 0.000 0.918 140 D CB 0.931 41.639 40.800 -0.153 0.000 1.043 140 D HN 0.509 nan 8.370 nan 0.000 0.506 141 Q N 3.265 122.499 119.800 -0.944 0.000 2.291 141 Q HA -0.100 4.238 4.340 -0.003 0.000 0.205 141 Q C 1.362 177.061 176.000 -0.502 0.000 0.970 141 Q CA 1.052 56.117 55.803 -1.230 0.000 0.876 141 Q CB 0.035 28.215 28.738 -0.929 0.000 0.935 141 Q HN 0.300 nan 8.270 nan 0.000 0.455 142 R N 0.170 120.458 120.500 -0.353 0.000 2.189 142 R HA 0.034 4.373 4.340 -0.003 0.000 0.223 142 R C 2.106 178.326 176.300 -0.133 0.000 1.092 142 R CA 1.072 57.053 56.100 -0.199 0.000 0.989 142 R CB -0.261 29.941 30.300 -0.164 0.000 0.876 142 R HN 0.316 nan 8.270 nan 0.000 0.457 143 L N -0.411 120.707 121.223 -0.175 0.000 2.072 143 L HA -0.140 4.199 4.340 -0.003 0.000 0.205 143 L C 1.819 178.654 176.870 -0.058 0.000 1.079 143 L CA 0.932 55.734 54.840 -0.062 0.000 0.752 143 L CB -0.192 41.895 42.059 0.046 0.000 0.906 143 L HN 0.310 nan 8.230 nan 0.000 0.436 144 W N 0.098 121.285 121.300 -0.187 0.000 2.358 144 W HA -0.159 4.499 4.660 -0.003 0.000 0.303 144 W C 2.826 179.303 176.519 -0.070 0.000 1.208 144 W CA 1.591 58.784 57.345 -0.254 0.000 1.274 144 W CB -1.860 27.517 29.460 -0.137 0.000 1.138 144 W HN 0.317 nan 8.180 nan 0.000 0.515 145 T N -2.126 112.591 114.554 0.272 0.000 2.867 145 T HA -0.199 4.149 4.350 -0.003 0.000 0.268 145 T C 1.458 176.146 174.700 -0.020 0.000 1.057 145 T CA 1.631 63.769 62.100 0.063 0.000 1.136 145 T CB -0.423 68.380 68.868 -0.109 0.000 0.874 145 T HN -0.043 nan 8.240 nan 0.000 0.466 146 D N 1.951 122.332 120.400 -0.033 0.000 2.123 146 D HA 0.058 4.696 4.640 -0.003 0.000 0.200 146 D C 2.385 178.657 176.300 -0.046 0.000 0.976 146 D CA 1.324 55.301 54.000 -0.038 0.000 0.831 146 D CB -0.554 40.231 40.800 -0.025 0.000 0.974 146 D HN 0.462 nan 8.370 nan 0.000 0.469 147 A N 0.694 123.446 122.820 -0.114 0.000 1.877 147 A HA -0.114 4.204 4.320 -0.003 0.000 0.216 147 A C 2.612 180.154 177.584 -0.071 0.000 1.186 147 A CA 1.237 53.184 52.037 -0.149 0.000 0.620 147 A CB -0.941 17.737 19.000 -0.537 0.000 0.822 147 A HN 0.358 nan 8.150 nan 0.000 0.443 148 L N -0.811 120.377 121.223 -0.059 0.000 2.046 148 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 148 L C 3.065 179.926 176.870 -0.016 0.000 1.077 148 L CA 1.078 55.909 54.840 -0.016 0.000 0.747 148 L CB -0.520 41.551 42.059 0.020 0.000 0.896 148 L HN 0.456 nan 8.230 nan 0.000 0.432 149 A N -0.177 122.627 122.820 -0.026 0.000 2.019 149 A HA -0.115 4.203 4.320 -0.003 0.000 0.219 149 A C 2.433 180.012 177.584 -0.009 0.000 1.164 149 A CA 1.551 53.573 52.037 -0.024 0.000 0.644 149 A CB -0.521 18.459 19.000 -0.033 0.000 0.805 149 A HN 0.417 nan 8.150 nan 0.000 0.449 150 A N -0.524 122.295 122.820 -0.002 0.000 2.067 150 A HA 0.221 4.539 4.320 -0.003 0.000 0.217 150 A C 1.561 179.156 177.584 0.018 0.000 1.156 150 A CA 0.769 52.813 52.037 0.012 0.000 0.683 150 A CB -0.359 18.657 19.000 0.026 0.000 0.808 150 A HN 0.451 nan 8.150 nan 0.000 0.455 151 L N -0.505 120.727 121.223 0.016 0.000 2.737 151 L HA 0.171 4.510 4.340 -0.003 0.000 0.236 151 L C 1.322 178.201 176.870 0.014 0.000 1.219 151 L CA 0.524 55.377 54.840 0.021 0.000 1.021 151 L CB -0.287 41.788 42.059 0.027 0.000 1.291 151 L HN 0.485 nan 8.230 nan 0.000 0.470 152 T N -1.576 112.983 114.554 0.008 0.000 3.277 152 T HA 0.715 5.063 4.350 -0.003 0.000 0.136 152 T C -0.466 174.235 174.700 0.003 0.000 0.874 152 T CA 0.670 62.773 62.100 0.005 0.000 0.823 152 T CB 0.608 69.474 68.868 -0.002 0.000 1.493 152 T HN 0.212 nan 8.240 nan 0.000 0.296 153 A N 0.000 122.819 122.820 -0.002 0.000 2.254 153 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 153 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 153 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 153 A HN 0.000 nan 8.150 nan 0.000 0.486