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 3cxh_1_J DATA FIRST_RESID 1 DATA SEQUENCE EVKLQESGAG LVQPSQSLSL TcSVTGYSIT SGYYWNWIRL FPGNKLEWVG DATA SEQUENCE YISNVGDNNY NPSLKDRLSI TRDTSKNQFF LKLNSVTTED TATYYcARSE DATA SEQUENCE YYSVTGYAMD YWGQGTTVTV SSAWRHP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.582 176.600 -0.031 0.000 1.382 1 E CA 0.000 56.418 56.400 0.031 0.000 0.976 1 E CB 0.000 29.731 29.700 0.051 0.000 0.812 2 V N 1.274 121.081 119.914 -0.180 0.000 2.439 2 V HA 0.509 4.629 4.120 0.000 0.000 0.282 2 V C -0.371 175.576 176.094 -0.244 0.000 1.039 2 V CA -0.480 61.615 62.300 -0.341 0.000 0.913 2 V CB 1.008 32.287 31.823 -0.908 0.000 0.983 2 V HN 0.563 nan 8.190 nan 0.000 0.460 3 K N 4.546 124.896 120.400 -0.084 0.000 2.443 3 K HA 0.690 5.010 4.320 0.000 0.000 0.252 3 K C -1.777 174.854 176.600 0.051 0.000 0.933 3 K CA -0.724 55.572 56.287 0.015 0.000 0.792 3 K CB 2.280 34.798 32.500 0.031 0.000 1.185 3 K HN 0.348 nan 8.250 nan 0.000 0.425 4 L N 2.920 124.202 121.223 0.098 0.000 2.316 4 L HA 0.324 4.664 4.340 0.000 0.000 0.280 4 L C -0.743 176.166 176.870 0.066 0.000 1.006 4 L CA -0.314 54.582 54.840 0.094 0.000 0.836 4 L CB 1.388 43.536 42.059 0.148 0.000 1.221 4 L HN 0.498 nan 8.230 nan 0.000 0.418 5 Q N 2.768 122.581 119.800 0.022 0.000 2.325 5 Q HA 0.442 4.782 4.340 0.000 0.000 0.262 5 Q C -1.017 174.985 176.000 0.004 0.000 0.968 5 Q CA -0.232 55.586 55.803 0.024 0.000 0.877 5 Q CB 1.319 30.070 28.738 0.020 0.000 1.253 5 Q HN 0.513 nan 8.270 nan 0.000 0.448 6 E N 1.629 121.849 120.200 0.034 0.000 2.231 6 E HA 0.648 4.998 4.350 0.000 0.000 0.277 6 E C -0.901 175.730 176.600 0.052 0.000 0.999 6 E CA -0.551 55.882 56.400 0.055 0.000 0.827 6 E CB 1.534 31.293 29.700 0.098 0.000 1.101 6 E HN 0.728 nan 8.360 nan 0.000 0.393 7 S N 0.694 116.431 115.700 0.061 0.000 2.596 7 S HA 0.905 5.375 4.470 0.000 0.000 0.270 7 S C -0.214 174.404 174.600 0.031 0.000 1.155 7 S CA -0.292 57.930 58.200 0.037 0.000 0.827 7 S CB 2.182 65.400 63.200 0.031 0.000 1.130 7 S HN 0.885 nan 8.310 nan 0.000 0.467 8 G N -0.264 108.534 108.800 -0.003 0.000 2.340 8 G HA2 0.534 4.494 3.960 0.000 0.000 0.527 8 G HA3 0.534 4.494 3.960 0.000 0.000 0.527 8 G C -0.439 174.423 174.900 -0.063 0.000 1.381 8 G CA -0.381 44.699 45.100 -0.033 0.000 1.001 8 G HN 1.814 nan 8.290 nan 0.000 0.626 9 A N -0.037 122.729 122.820 -0.089 0.000 2.473 9 A HA 0.583 4.903 4.320 0.000 0.000 0.282 9 A C 1.348 178.860 177.584 -0.119 0.000 1.163 9 A CA 1.097 53.072 52.037 -0.102 0.000 0.827 9 A CB -0.025 18.908 19.000 -0.112 0.000 1.098 9 A HN 2.276 nan 8.150 nan 0.000 0.515 10 G N 1.791 110.532 108.800 -0.097 0.000 3.639 10 G HA2 0.458 4.418 3.960 0.000 0.000 0.279 10 G HA3 0.458 4.418 3.960 0.000 0.000 0.279 10 G C -0.307 174.543 174.900 -0.085 0.000 1.312 10 G CA -0.009 45.034 45.100 -0.095 0.000 1.355 10 G HN 0.797 nan 8.290 nan 0.000 0.595 11 L N 0.572 121.735 121.223 -0.099 0.000 2.949 11 L HA 0.395 4.735 4.340 0.000 0.000 0.258 11 L C -1.141 175.672 176.870 -0.094 0.000 0.941 11 L CA -0.821 53.969 54.840 -0.083 0.000 1.053 11 L CB 1.771 43.784 42.059 -0.077 0.000 1.550 11 L HN 0.044 nan 8.230 nan 0.000 0.493 12 V N 0.783 120.647 119.914 -0.084 0.000 2.789 12 V HA 0.597 4.717 4.120 0.000 0.000 0.311 12 V C -0.449 175.615 176.094 -0.051 0.000 1.073 12 V CA -0.748 61.504 62.300 -0.080 0.000 0.921 12 V CB 1.814 33.576 31.823 -0.101 0.000 1.009 12 V HN 0.777 nan 8.190 nan 0.000 0.426 13 Q N 3.736 123.512 119.800 -0.040 0.000 2.354 13 Q HA 0.365 4.705 4.340 0.000 0.000 0.244 13 Q C -2.365 173.623 176.000 -0.019 0.000 0.969 13 Q CA -1.701 54.091 55.803 -0.018 0.000 0.885 13 Q CB 0.976 29.711 28.738 -0.006 0.000 1.241 13 Q HN 0.619 nan 8.270 nan 0.000 0.461 14 P HA -0.166 nan 4.420 nan 0.000 0.264 14 P C -0.014 177.279 177.300 -0.013 0.000 1.183 14 P CA 0.807 63.902 63.100 -0.008 0.000 0.763 14 P CB 1.019 32.719 31.700 0.001 0.000 0.807 15 S N 0.098 115.788 115.700 -0.017 0.000 3.315 15 S HA -0.108 4.362 4.470 0.000 0.000 0.283 15 S C 0.234 174.816 174.600 -0.030 0.000 1.279 15 S CA 0.721 58.909 58.200 -0.021 0.000 0.984 15 S CB -1.113 62.078 63.200 -0.015 0.000 1.184 15 S HN 0.627 nan 8.310 nan 0.000 0.653 16 Q N 0.811 120.588 119.800 -0.039 0.000 2.306 16 Q HA 0.593 4.933 4.340 0.000 0.000 0.269 16 Q C -0.268 175.690 176.000 -0.070 0.000 1.053 16 Q CA -0.418 55.354 55.803 -0.051 0.000 0.879 16 Q CB 1.794 30.501 28.738 -0.052 0.000 1.344 16 Q HN 0.388 nan 8.270 nan 0.000 0.464 17 S N 1.321 116.972 115.700 -0.081 0.000 2.465 17 S HA 0.284 4.754 4.470 0.000 0.000 0.279 17 S C -0.100 174.419 174.600 -0.135 0.000 1.201 17 S CA -0.612 57.526 58.200 -0.104 0.000 1.053 17 S CB 0.235 63.377 63.200 -0.098 0.000 0.953 17 S HN 0.373 nan 8.310 nan 0.000 0.488 18 L N 3.891 125.011 121.223 -0.171 0.000 2.319 18 L HA 0.468 4.809 4.340 0.000 0.000 0.280 18 L C -0.394 176.320 176.870 -0.259 0.000 1.099 18 L CA 0.564 55.262 54.840 -0.237 0.000 0.828 18 L CB 0.754 42.621 42.059 -0.320 0.000 1.150 18 L HN 0.538 nan 8.230 nan 0.000 0.442 19 S N 6.473 122.028 115.700 -0.241 0.000 2.774 19 S HA 0.645 5.115 4.470 0.000 0.000 0.297 19 S C -0.614 173.863 174.600 -0.205 0.000 1.143 19 S CA -0.527 57.542 58.200 -0.217 0.000 1.090 19 S CB 0.689 63.791 63.200 -0.164 0.000 1.019 19 S HN 0.548 nan 8.310 nan 0.000 0.482 20 L N 2.002 123.066 121.223 -0.266 0.000 2.333 20 L HA 0.766 5.106 4.340 0.000 0.000 0.269 20 L C 0.220 177.122 176.870 0.053 0.000 1.010 20 L CA -0.617 54.111 54.840 -0.185 0.000 0.818 20 L CB 2.165 43.988 42.059 -0.394 0.000 1.306 20 L HN 0.500 nan 8.230 nan 0.000 0.430 21 T N 0.296 114.975 114.554 0.207 0.000 2.881 21 T HA 0.348 4.698 4.350 0.000 0.000 0.290 21 T C -1.344 173.427 174.700 0.119 0.000 1.000 21 T CA -0.392 61.877 62.100 0.280 0.000 0.978 21 T CB 1.236 70.324 68.868 0.367 0.000 0.997 21 T HN 0.664 nan 8.240 nan 0.000 0.443 22 c N 4.974 123.464 118.600 -0.183 0.000 2.264 22 c HA 0.719 5.289 4.570 0.000 0.000 0.322 22 c C 0.239 174.077 174.090 -0.420 0.000 1.210 22 c CA -0.414 55.637 56.329 -0.464 0.000 1.539 22 c CB -0.944 40.834 42.510 -1.221 0.000 2.167 22 c HN 0.926 nan 8.230 nan 0.000 0.463 23 S N 4.354 119.938 115.700 -0.194 0.000 2.439 23 S HA 0.451 4.921 4.470 0.000 0.000 0.282 23 S C -0.104 174.446 174.600 -0.083 0.000 1.170 23 S CA -0.415 57.707 58.200 -0.131 0.000 1.054 23 S CB 0.902 64.066 63.200 -0.060 0.000 0.956 23 S HN 0.665 nan 8.310 nan 0.000 0.490 24 V N 3.904 123.765 119.914 -0.088 0.000 2.532 24 V HA 0.696 4.817 4.120 0.000 0.000 0.295 24 V C 0.442 176.515 176.094 -0.036 0.000 1.041 24 V CA -0.738 61.539 62.300 -0.040 0.000 0.926 24 V CB 1.550 33.312 31.823 -0.101 0.000 0.992 24 V HN 0.955 nan 8.190 nan 0.000 0.457 25 T N -0.301 114.253 114.554 0.001 0.000 2.912 25 T HA 0.675 5.025 4.350 0.000 0.000 0.299 25 T C 0.587 175.302 174.700 0.024 0.000 1.052 25 T CA 0.044 62.145 62.100 0.002 0.000 0.996 25 T CB 1.672 70.540 68.868 0.001 0.000 1.070 25 T HN 1.806 nan 8.240 nan 0.000 0.465 26 G N 0.341 109.158 108.800 0.029 0.000 2.157 26 G HA2 -0.192 3.768 3.960 0.000 0.000 0.248 26 G HA3 -0.192 3.768 3.960 0.000 0.000 0.248 26 G C -0.290 174.700 174.900 0.150 0.000 0.979 26 G CA 0.377 45.510 45.100 0.056 0.000 0.650 26 G HN 1.304 nan 8.290 nan 0.000 0.529 27 Y N -0.036 120.256 120.300 -0.012 0.000 2.409 27 Y HA 0.538 5.088 4.550 0.000 0.000 0.321 27 Y C -0.197 175.699 175.900 -0.006 0.000 1.209 27 Y CA -0.220 57.902 58.100 0.036 0.000 1.086 27 Y CB 1.378 39.913 38.460 0.126 0.000 1.320 27 Y HN 0.389 nan 8.280 nan 0.000 0.440 28 S N 5.184 120.634 115.700 -0.417 0.000 2.548 28 S HA 0.297 4.767 4.470 0.000 0.000 0.277 28 S C 1.049 175.557 174.600 -0.153 0.000 1.315 28 S CA -0.530 57.503 58.200 -0.279 0.000 1.050 28 S CB 0.301 63.320 63.200 -0.302 0.000 0.918 28 S HN 0.611 nan 8.310 nan 0.000 0.497 29 I N 4.425 124.813 120.570 -0.303 0.000 2.286 29 I HA -0.068 4.102 4.170 0.000 0.000 0.245 29 I C 2.661 178.682 176.117 -0.159 0.000 1.104 29 I CA 1.346 62.328 61.300 -0.530 0.000 1.397 29 I CB -1.875 35.695 38.000 -0.717 0.000 1.072 29 I HN 0.732 nan 8.210 nan 0.000 0.417 30 T N 0.117 114.585 114.554 -0.143 0.000 2.812 30 T HA 0.001 4.351 4.350 0.000 0.000 0.264 30 T C 1.143 175.797 174.700 -0.076 0.000 1.042 30 T CA 0.860 62.907 62.100 -0.088 0.000 1.140 30 T CB -0.042 68.772 68.868 -0.090 0.000 0.870 30 T HN 0.172 nan 8.240 nan 0.000 0.445 31 S N 1.330 116.962 115.700 -0.113 0.000 3.681 31 S HA 0.620 5.090 4.470 0.000 0.000 0.203 31 S C 0.395 174.910 174.600 -0.142 0.000 1.408 31 S CA -0.397 57.715 58.200 -0.147 0.000 0.942 31 S CB 0.430 63.518 63.200 -0.186 0.000 1.437 31 S HN 0.752 nan 8.310 nan 0.000 0.482 32 G N 0.783 109.547 108.800 -0.061 0.000 2.795 32 G HA2 0.479 4.439 3.960 0.000 0.000 0.127 32 G HA3 0.479 4.439 3.960 0.000 0.000 0.127 32 G C -1.070 173.596 174.900 -0.391 0.000 1.203 32 G CA -0.416 44.681 45.100 -0.005 0.000 1.145 32 G HN 0.371 nan 8.290 nan 0.000 0.580 33 Y N -0.752 119.513 120.300 -0.059 0.000 3.305 33 Y HA 0.689 5.239 4.550 0.000 0.000 0.323 33 Y C -0.557 174.821 175.900 -0.869 0.000 1.478 33 Y CA -0.656 57.145 58.100 -0.498 0.000 0.782 33 Y CB 0.227 38.422 38.460 -0.441 0.000 1.178 33 Y HN 0.306 nan 8.280 nan 0.000 0.810 34 Y N -0.903 119.111 120.300 -0.477 0.000 2.335 34 Y HA 0.290 4.840 4.550 0.000 0.000 0.338 34 Y C -1.536 173.783 175.900 -0.968 0.000 0.977 34 Y CA -1.230 56.447 58.100 -0.704 0.000 1.114 34 Y CB 0.657 38.640 38.460 -0.796 0.000 1.182 34 Y HN 0.264 nan 8.280 nan 0.000 0.463 35 W N 4.290 125.394 121.300 -0.328 0.000 2.282 35 W HA 0.442 5.102 4.660 0.000 0.000 0.322 35 W C -0.341 175.960 176.519 -0.363 0.000 1.011 35 W CA -0.587 56.383 57.345 -0.625 0.000 1.392 35 W CB 0.443 29.066 29.460 -1.395 0.000 1.215 35 W HN 0.440 nan 8.180 nan 0.000 0.394 36 N N 1.382 120.069 118.700 -0.021 0.000 2.476 36 N HA 0.434 5.174 4.740 0.000 0.000 0.276 36 N C -1.229 174.325 175.510 0.073 0.000 1.204 36 N CA -0.481 52.684 53.050 0.190 0.000 0.974 36 N CB 1.487 40.120 38.487 0.243 0.000 1.204 36 N HN 0.351 nan 8.380 nan 0.000 0.543 37 W N 0.891 122.329 121.300 0.229 0.000 2.839 37 W HA 0.624 5.284 4.660 0.000 0.000 0.334 37 W C -0.430 176.108 176.519 0.031 0.000 1.064 37 W CA -0.623 56.820 57.345 0.163 0.000 1.236 37 W CB 1.527 31.090 29.460 0.172 0.000 1.405 37 W HN 0.228 nan 8.180 nan 0.000 0.478 38 I N 4.297 125.095 120.570 0.380 0.000 2.775 38 I HA 0.544 4.714 4.170 0.000 0.000 0.295 38 I C -1.099 175.085 176.117 0.112 0.000 1.287 38 I CA -1.033 60.393 61.300 0.210 0.000 1.029 38 I CB 1.481 39.648 38.000 0.279 0.000 1.282 38 I HN 0.509 nan 8.210 nan 0.000 0.426 39 R N 6.216 126.594 120.500 -0.203 0.000 2.664 39 R HA 0.618 4.958 4.340 0.000 0.000 0.286 39 R C -2.158 173.905 176.300 -0.394 0.000 0.967 39 R CA -0.815 54.938 56.100 -0.577 0.000 0.933 39 R CB 2.148 31.650 30.300 -1.330 0.000 1.146 39 R HN 0.599 nan 8.270 nan 0.000 0.468 40 L N 3.279 124.338 121.223 -0.272 0.000 2.318 40 L HA 0.439 4.779 4.340 0.000 0.000 0.277 40 L C -1.275 175.492 176.870 -0.171 0.000 1.008 40 L CA -0.688 54.085 54.840 -0.112 0.000 0.846 40 L CB 0.672 42.834 42.059 0.172 0.000 1.220 40 L HN 0.619 nan 8.230 nan 0.000 0.423 41 F N 6.116 126.092 119.950 0.043 0.000 2.490 41 F HA 0.278 4.805 4.527 0.000 0.000 0.336 41 F C -0.705 175.125 175.800 0.050 0.000 1.178 41 F CA -0.810 57.213 58.000 0.040 0.000 1.301 41 F CB 0.099 39.117 39.000 0.030 0.000 1.175 41 F HN 0.509 nan 8.300 nan 0.000 0.593 42 P HA -0.167 nan 4.420 nan 0.000 0.217 42 P C 1.084 178.459 177.300 0.126 0.000 1.148 42 P CA 1.685 64.878 63.100 0.155 0.000 0.828 42 P CB -0.128 31.651 31.700 0.133 0.000 0.783 43 G N -0.958 107.924 108.800 0.136 0.000 3.327 43 G HA2 0.001 3.962 3.960 0.000 0.000 0.240 43 G HA3 0.001 3.962 3.960 0.000 0.000 0.240 43 G C 0.055 175.015 174.900 0.099 0.000 1.222 43 G CA -0.442 44.713 45.100 0.093 0.000 0.871 43 G HN 0.294 nan 8.290 nan 0.000 0.525 44 N N 0.750 119.523 118.700 0.121 0.000 2.537 44 N HA -0.144 4.596 4.740 0.000 0.000 0.286 44 N C -0.606 174.972 175.510 0.113 0.000 1.245 44 N CA 0.963 54.074 53.050 0.102 0.000 0.704 44 N CB -0.346 38.178 38.487 0.061 0.000 0.910 44 N HN 0.700 nan 8.380 nan 0.000 0.542 45 K N 0.948 121.450 120.400 0.171 0.000 2.793 45 K HA 0.269 4.589 4.320 0.000 0.000 0.269 45 K C -0.496 176.243 176.600 0.232 0.000 1.124 45 K CA -0.742 55.657 56.287 0.187 0.000 1.074 45 K CB 0.562 33.177 32.500 0.193 0.000 1.322 45 K HN 0.073 nan 8.250 nan 0.000 0.532 46 L N 2.019 123.324 121.223 0.137 0.000 2.514 46 L HA 0.107 4.447 4.340 0.000 0.000 0.280 46 L C 0.226 177.194 176.870 0.164 0.000 1.223 46 L CA 0.592 55.503 54.840 0.118 0.000 0.864 46 L CB 0.388 42.510 42.059 0.105 0.000 1.118 46 L HN 0.733 nan 8.230 nan 0.000 0.494 47 E N 2.537 122.816 120.200 0.132 0.000 2.263 47 E HA 0.134 4.484 4.350 0.000 0.000 0.268 47 E C -1.616 175.098 176.600 0.190 0.000 0.884 47 E CA -0.835 55.675 56.400 0.185 0.000 0.766 47 E CB 1.206 31.039 29.700 0.222 0.000 1.196 47 E HN 0.461 nan 8.360 nan 0.000 0.416 48 W N 6.268 127.617 121.300 0.081 0.000 2.356 48 W HA 0.216 4.876 4.660 0.000 0.000 0.311 48 W C -0.183 176.393 176.519 0.095 0.000 1.328 48 W CA -0.185 57.210 57.345 0.084 0.000 1.251 48 W CB 0.891 30.385 29.460 0.058 0.000 1.280 48 W HN 0.417 nan 8.180 nan 0.000 0.524 49 V N 5.939 125.556 119.914 -0.495 0.000 2.341 49 V HA 0.425 4.545 4.120 0.000 0.000 0.240 49 V C 1.259 176.811 176.094 -0.903 0.000 1.035 49 V CA 1.509 63.526 62.300 -0.472 0.000 1.033 49 V CB -0.986 30.756 31.823 -0.135 0.000 0.678 49 V HN 0.849 nan 8.190 nan 0.000 0.464 50 G N -1.453 106.716 108.800 -1.051 0.000 2.317 50 G HA2 0.452 4.412 3.960 0.000 0.000 0.293 50 G HA3 0.452 4.412 3.960 0.000 0.000 0.293 50 G C -1.718 173.200 174.900 0.030 0.000 1.287 50 G CA -0.110 44.506 45.100 -0.806 0.000 0.850 50 G HN 0.510 nan 8.290 nan 0.000 0.515 51 Y N -2.050 118.387 120.300 0.229 0.000 2.764 51 Y HA 0.847 5.397 4.550 0.000 0.000 0.331 51 Y C -1.534 174.499 175.900 0.220 0.000 1.280 51 Y CA -1.595 56.678 58.100 0.287 0.000 1.065 51 Y CB 1.895 40.546 38.460 0.318 0.000 1.319 51 Y HN 0.809 nan 8.280 nan 0.000 0.453 52 I N 2.940 123.887 120.570 0.629 0.000 2.534 52 I HA 0.395 4.566 4.170 0.000 0.000 0.288 52 I C -0.328 175.983 176.117 0.323 0.000 1.077 52 I CA -0.556 60.998 61.300 0.423 0.000 1.051 52 I CB 1.982 40.145 38.000 0.273 0.000 1.234 52 I HN 0.967 nan 8.210 nan 0.000 0.425 53 S N 3.860 119.727 115.700 0.278 0.000 2.633 53 S HA 0.104 4.574 4.470 0.000 0.000 0.257 53 S C 0.988 175.616 174.600 0.046 0.000 1.265 53 S CA 0.381 58.599 58.200 0.031 0.000 0.980 53 S CB 0.543 63.753 63.200 0.017 0.000 1.017 53 S HN 0.857 nan 8.310 nan 0.000 0.577 54 N N -0.342 118.319 118.700 -0.066 0.000 2.270 54 N HA -0.097 4.643 4.740 0.000 0.000 0.181 54 N C 1.222 176.713 175.510 -0.031 0.000 1.016 54 N CA 1.045 54.093 53.050 -0.004 0.000 0.870 54 N CB -0.540 37.906 38.487 -0.068 0.000 0.979 54 N HN 0.330 nan 8.380 nan 0.000 0.431 55 V N -0.788 119.104 119.914 -0.038 0.000 2.591 55 V HA 0.220 4.340 4.120 0.000 0.000 0.249 55 V C 1.634 177.737 176.094 0.014 0.000 1.053 55 V CA 1.298 63.590 62.300 -0.015 0.000 1.068 55 V CB -0.846 30.972 31.823 -0.008 0.000 0.689 55 V HN 0.711 nan 8.190 nan 0.000 0.462 56 G N 0.309 109.134 108.800 0.042 0.000 2.148 56 G HA2 -0.135 3.825 3.960 0.000 0.000 0.157 56 G HA3 -0.135 3.825 3.960 0.000 0.000 0.157 56 G C -0.464 174.487 174.900 0.086 0.000 1.012 56 G CA -0.158 44.981 45.100 0.066 0.000 0.677 56 G HN 0.464 nan 8.290 nan 0.000 0.506 57 D N 0.806 121.271 120.400 0.107 0.000 2.256 57 D HA 0.380 5.020 4.640 0.000 0.000 0.250 57 D C 0.423 176.800 176.300 0.128 0.000 1.093 57 D CA -0.007 54.057 54.000 0.107 0.000 0.882 57 D CB 0.864 41.743 40.800 0.132 0.000 1.185 57 D HN 0.372 nan 8.370 nan 0.000 0.437 58 N N 1.352 120.031 118.700 -0.035 0.000 2.487 58 N HA 0.289 5.029 4.740 0.000 0.000 0.292 58 N C -0.361 174.886 175.510 -0.437 0.000 1.108 58 N CA -0.606 52.272 53.050 -0.286 0.000 0.956 58 N CB 1.087 39.220 38.487 -0.590 0.000 1.176 58 N HN 0.202 nan 8.380 nan 0.000 0.484 59 N N 2.117 120.414 118.700 -0.671 0.000 2.653 59 N HA 0.148 4.888 4.740 0.000 0.000 0.261 59 N C -1.733 173.516 175.510 -0.434 0.000 1.216 59 N CA -0.256 52.455 53.050 -0.564 0.000 0.784 59 N CB 0.225 38.260 38.487 -0.753 0.000 1.327 59 N HN 0.390 nan 8.380 nan 0.000 0.539 60 Y N 0.735 120.939 120.300 -0.158 0.000 2.392 60 Y HA 0.333 4.883 4.550 0.000 0.000 0.323 60 Y C 1.246 177.046 175.900 -0.166 0.000 1.291 60 Y CA -1.002 56.956 58.100 -0.236 0.000 1.345 60 Y CB 0.518 38.896 38.460 -0.137 0.000 1.320 60 Y HN 0.398 nan 8.280 nan 0.000 0.518 61 N N 2.639 121.290 118.700 -0.082 0.000 2.488 61 N HA 0.143 4.883 4.740 0.000 0.000 0.274 61 N C -1.801 173.750 175.510 0.068 0.000 1.111 61 N CA -1.519 51.548 53.050 0.028 0.000 0.974 61 N CB 0.996 39.445 38.487 -0.064 0.000 1.089 61 N HN 0.286 nan 8.380 nan 0.000 0.465 62 P HA -0.113 nan 4.420 nan 0.000 0.231 62 P C 0.723 178.052 177.300 0.048 0.000 1.158 62 P CA 0.780 63.923 63.100 0.072 0.000 0.763 62 P CB 0.268 32.012 31.700 0.074 0.000 0.805 63 S N -1.084 114.645 115.700 0.047 0.000 2.496 63 S HA 0.082 4.552 4.470 0.000 0.000 0.224 63 S C 1.487 176.095 174.600 0.012 0.000 0.996 63 S CA 0.302 58.524 58.200 0.037 0.000 0.927 63 S CB -0.467 62.767 63.200 0.058 0.000 0.774 63 S HN 0.087 nan 8.310 nan 0.000 0.524 64 L N 0.380 121.593 121.223 -0.016 0.000 3.174 64 L HA 0.276 4.617 4.340 0.000 0.000 0.283 64 L C 1.772 178.581 176.870 -0.102 0.000 1.187 64 L CA 0.012 54.816 54.840 -0.060 0.000 1.018 64 L CB -0.074 41.930 42.059 -0.093 0.000 1.433 64 L HN 0.160 nan 8.230 nan 0.000 0.593 65 K N 0.992 121.360 120.400 -0.054 0.000 2.206 65 K HA -0.302 4.018 4.320 0.000 0.000 0.211 65 K C 1.207 177.774 176.600 -0.055 0.000 1.047 65 K CA 2.383 58.658 56.287 -0.021 0.000 0.933 65 K CB -0.733 31.805 32.500 0.063 0.000 0.721 65 K HN 0.496 nan 8.250 nan 0.000 0.471 66 D N 0.432 120.803 120.400 -0.047 0.000 2.234 66 D HA -0.109 4.531 4.640 0.000 0.000 0.205 66 D C 1.745 178.001 176.300 -0.074 0.000 0.962 66 D CA 0.795 54.770 54.000 -0.042 0.000 0.855 66 D CB -0.039 40.748 40.800 -0.022 0.000 0.951 66 D HN 0.407 nan 8.370 nan 0.000 0.500 67 R N -0.126 120.309 120.500 -0.108 0.000 2.087 67 R HA 0.173 4.513 4.340 0.000 0.000 0.213 67 R C 0.458 176.647 176.300 -0.184 0.000 1.137 67 R CA -0.206 55.822 56.100 -0.119 0.000 1.022 67 R CB -0.282 29.962 30.300 -0.092 0.000 0.920 67 R HN 0.131 nan 8.270 nan 0.000 0.451 68 L N -0.323 120.730 121.223 -0.284 0.000 2.461 68 L HA 0.344 4.684 4.340 0.000 0.000 0.272 68 L C 0.024 176.589 176.870 -0.509 0.000 1.197 68 L CA -0.233 54.369 54.840 -0.397 0.000 0.836 68 L CB 0.819 42.597 42.059 -0.467 0.000 1.105 68 L HN -0.121 nan 8.230 nan 0.000 0.477 69 S N 2.776 118.291 115.700 -0.308 0.000 2.571 69 S HA 0.592 5.062 4.470 0.000 0.000 0.238 69 S C -0.719 173.924 174.600 0.072 0.000 1.153 69 S CA -0.556 57.587 58.200 -0.096 0.000 1.141 69 S CB -0.177 63.006 63.200 -0.028 0.000 1.133 69 S HN 0.577 nan 8.310 nan 0.000 0.464 70 I N 5.358 126.104 120.570 0.294 0.000 2.301 70 I HA 0.296 4.466 4.170 0.000 0.000 0.292 70 I C 1.015 177.376 176.117 0.407 0.000 1.046 70 I CA -0.141 61.407 61.300 0.414 0.000 1.282 70 I CB 1.114 39.479 38.000 0.607 0.000 1.409 70 I HN 0.661 nan 8.210 nan 0.000 0.484 71 T N 4.144 118.941 114.554 0.406 0.000 2.804 71 T HA 0.851 5.201 4.350 0.000 0.000 0.272 71 T C -0.281 174.677 174.700 0.430 0.000 0.986 71 T CA -0.919 61.410 62.100 0.382 0.000 0.999 71 T CB 2.094 71.169 68.868 0.344 0.000 1.307 71 T HN 0.741 nan 8.240 nan 0.000 0.586 72 R N -0.891 119.830 120.500 0.368 0.000 2.712 72 R HA 0.587 4.928 4.340 0.000 0.000 0.272 72 R C -2.216 174.230 176.300 0.243 0.000 1.032 72 R CA -0.902 55.306 56.100 0.180 0.000 0.874 72 R CB 0.976 31.320 30.300 0.074 0.000 1.256 72 R HN 0.560 nan 8.270 nan 0.000 0.468 73 D N 0.768 121.240 120.400 0.121 0.000 2.408 73 D HA 0.204 4.844 4.640 0.000 0.000 0.261 73 D C 0.141 176.456 176.300 0.025 0.000 1.190 73 D CA -0.377 53.717 54.000 0.156 0.000 0.910 73 D CB 1.805 42.773 40.800 0.279 0.000 1.097 73 D HN 0.570 nan 8.370 nan 0.000 0.522 74 T N 0.672 115.230 114.554 0.007 0.000 2.685 74 T HA -0.204 4.147 4.350 0.000 0.000 0.268 74 T C 1.791 176.468 174.700 -0.037 0.000 1.034 74 T CA 1.759 63.837 62.100 -0.037 0.000 1.149 74 T CB 0.056 68.908 68.868 -0.027 0.000 0.860 74 T HN 0.330 nan 8.240 nan 0.000 0.449 75 S N 0.087 115.783 115.700 -0.007 0.000 2.419 75 S HA -0.039 4.431 4.470 0.000 0.000 0.233 75 S C 1.756 176.350 174.600 -0.011 0.000 1.016 75 S CA 1.042 59.237 58.200 -0.008 0.000 0.974 75 S CB -0.095 63.110 63.200 0.009 0.000 0.786 75 S HN 0.512 nan 8.310 nan 0.000 0.492 76 K N 0.722 121.120 120.400 -0.003 0.000 2.353 76 K HA 0.216 4.536 4.320 0.000 0.000 0.195 76 K C 0.218 176.785 176.600 -0.055 0.000 1.031 76 K CA -0.079 56.203 56.287 -0.008 0.000 1.079 76 K CB 0.082 32.607 32.500 0.041 0.000 0.857 76 K HN 0.396 nan 8.250 nan 0.000 0.535 77 N N 2.616 121.261 118.700 -0.091 0.000 2.681 77 N HA -0.191 4.549 4.740 0.000 0.000 0.259 77 N C -1.511 173.890 175.510 -0.181 0.000 1.066 77 N CA 0.537 53.495 53.050 -0.153 0.000 0.717 77 N CB -0.561 37.844 38.487 -0.136 0.000 0.885 77 N HN 0.460 nan 8.380 nan 0.000 0.547 78 Q N 0.390 120.061 119.800 -0.216 0.000 2.378 78 Q HA 0.434 4.774 4.340 0.000 0.000 0.262 78 Q C -1.022 174.671 176.000 -0.512 0.000 0.978 78 Q CA -1.034 54.577 55.803 -0.320 0.000 0.918 78 Q CB 0.712 29.255 28.738 -0.326 0.000 1.415 78 Q HN 0.240 nan 8.270 nan 0.000 0.409 79 F N 0.135 119.735 119.950 -0.582 0.000 2.470 79 F HA 0.871 5.398 4.527 0.000 0.000 0.329 79 F C -1.153 174.415 175.800 -0.387 0.000 1.072 79 F CA -1.082 56.633 58.000 -0.476 0.000 0.989 79 F CB 0.955 39.888 39.000 -0.113 0.000 1.193 79 F HN 0.416 nan 8.300 nan 0.000 0.481 80 F N 1.750 121.937 119.950 0.395 0.000 2.557 80 F HA 0.711 5.238 4.527 0.000 0.000 0.336 80 F C -0.702 175.243 175.800 0.242 0.000 1.058 80 F CA -1.301 56.860 58.000 0.269 0.000 0.988 80 F CB 1.752 40.813 39.000 0.101 0.000 1.275 80 F HN 0.521 nan 8.300 nan 0.000 0.488 81 L N 1.919 123.132 121.223 -0.017 0.000 2.381 81 L HA 0.607 4.948 4.340 0.000 0.000 0.268 81 L C -1.227 175.459 176.870 -0.308 0.000 0.997 81 L CA -0.785 53.746 54.840 -0.515 0.000 0.818 81 L CB 1.861 42.968 42.059 -1.587 0.000 1.310 81 L HN 0.663 nan 8.230 nan 0.000 0.416 82 K N 4.812 125.063 120.400 -0.250 0.000 2.740 82 K HA 0.430 4.750 4.320 0.000 0.000 0.246 82 K C -2.020 174.456 176.600 -0.206 0.000 1.021 82 K CA -0.555 55.610 56.287 -0.203 0.000 1.021 82 K CB 1.078 33.503 32.500 -0.126 0.000 1.233 82 K HN 0.597 nan 8.250 nan 0.000 0.497 83 L N 4.385 125.476 121.223 -0.220 0.000 2.264 83 L HA 0.430 4.771 4.340 0.000 0.000 0.287 83 L C -0.827 175.960 176.870 -0.138 0.000 1.039 83 L CA -0.215 54.520 54.840 -0.175 0.000 0.829 83 L CB 0.583 42.547 42.059 -0.158 0.000 1.211 83 L HN 0.524 nan 8.230 nan 0.000 0.427 84 N N 1.945 120.576 118.700 -0.115 0.000 2.467 84 N HA 0.211 4.951 4.740 0.000 0.000 0.262 84 N C 0.110 175.580 175.510 -0.067 0.000 1.234 84 N CA 0.534 53.531 53.050 -0.088 0.000 0.952 84 N CB 0.794 39.234 38.487 -0.077 0.000 1.158 84 N HN 0.621 nan 8.380 nan 0.000 0.463 85 S N -2.116 113.550 115.700 -0.056 0.000 3.292 85 S HA -0.145 4.325 4.470 0.000 0.000 0.360 85 S C 0.429 175.010 174.600 -0.032 0.000 0.930 85 S CA 0.365 58.541 58.200 -0.040 0.000 1.317 85 S CB -2.599 60.582 63.200 -0.032 0.000 0.920 85 S HN 0.536 nan 8.310 nan 0.000 0.540 86 V N -0.760 119.132 119.914 -0.037 0.000 3.611 86 V HA 0.827 4.947 4.120 0.000 0.000 0.296 86 V C 0.767 176.860 176.094 -0.002 0.000 1.091 86 V CA 0.211 62.499 62.300 -0.020 0.000 1.103 86 V CB 0.743 32.545 31.823 -0.035 0.000 1.157 86 V HN 0.875 nan 8.190 nan 0.000 0.471 87 T N -0.306 114.259 114.554 0.019 0.000 2.792 87 T HA 0.392 4.742 4.350 0.000 0.000 0.303 87 T C 0.852 175.579 174.700 0.045 0.000 1.310 87 T CA 0.177 62.292 62.100 0.025 0.000 1.007 87 T CB 1.496 70.378 68.868 0.024 0.000 1.335 87 T HN 1.117 nan 8.240 nan 0.000 0.504 88 T N -1.244 113.334 114.554 0.040 0.000 3.025 88 T HA -0.038 4.312 4.350 0.000 0.000 0.270 88 T C 0.948 175.696 174.700 0.080 0.000 1.126 88 T CA 1.207 63.339 62.100 0.054 0.000 1.105 88 T CB -0.271 68.620 68.868 0.037 0.000 0.884 88 T HN 0.638 nan 8.240 nan 0.000 0.522 89 E N 0.678 120.923 120.200 0.075 0.000 2.476 89 E HA 0.024 4.374 4.350 0.000 0.000 0.191 89 E C 0.586 177.326 176.600 0.233 0.000 1.064 89 E CA 0.056 56.507 56.400 0.084 0.000 0.866 89 E CB 0.212 29.922 29.700 0.017 0.000 0.952 89 E HN 0.560 nan 8.360 nan 0.000 0.492 90 D N -0.112 120.430 120.400 0.237 0.000 2.469 90 D HA 0.019 4.659 4.640 0.000 0.000 0.213 90 D C -0.138 176.352 176.300 0.317 0.000 1.135 90 D CA 0.202 54.388 54.000 0.309 0.000 0.834 90 D CB 0.781 41.696 40.800 0.192 0.000 1.009 90 D HN -0.093 nan 8.370 nan 0.000 0.507 91 T N 1.681 116.388 114.554 0.256 0.000 2.769 91 T HA 0.525 4.875 4.350 0.000 0.000 0.293 91 T C 0.166 175.011 174.700 0.243 0.000 0.931 91 T CA 0.062 62.287 62.100 0.208 0.000 1.139 91 T CB 0.862 69.816 68.868 0.142 0.000 0.881 91 T HN 0.173 nan 8.240 nan 0.000 0.532 92 A N 2.993 125.941 122.820 0.214 0.000 2.456 92 A HA 0.676 4.996 4.320 0.000 0.000 0.294 92 A C -0.134 177.526 177.584 0.126 0.000 1.057 92 A CA -1.086 51.001 52.037 0.082 0.000 0.623 92 A CB 0.434 19.282 19.000 -0.253 0.000 1.338 92 A HN 0.702 nan 8.150 nan 0.000 0.464 93 T N -0.644 113.919 114.554 0.016 0.000 2.728 93 T HA 0.618 4.968 4.350 0.000 0.000 0.296 93 T C -0.846 173.787 174.700 -0.112 0.000 0.940 93 T CA -0.018 62.070 62.100 -0.021 0.000 1.013 93 T CB -0.046 68.775 68.868 -0.079 0.000 0.912 93 T HN 0.416 nan 8.240 nan 0.000 0.484 94 Y N 2.509 122.696 120.300 -0.188 0.000 2.308 94 Y HA 0.485 5.035 4.550 0.000 0.000 0.329 94 Y C -0.229 175.642 175.900 -0.049 0.000 1.111 94 Y CA -1.159 56.926 58.100 -0.025 0.000 1.179 94 Y CB 0.852 39.319 38.460 0.012 0.000 1.201 94 Y HN 0.632 nan 8.280 nan 0.000 0.483 95 Y N 1.531 122.081 120.300 0.416 0.000 2.409 95 Y HA 0.511 5.061 4.550 0.000 0.000 0.343 95 Y C -0.118 175.897 175.900 0.192 0.000 0.973 95 Y CA -1.355 56.960 58.100 0.358 0.000 1.064 95 Y CB 1.431 40.164 38.460 0.456 0.000 1.207 95 Y HN 0.715 nan 8.280 nan 0.000 0.452 96 c N 1.123 119.721 118.600 -0.004 0.000 2.376 96 c HA 1.028 5.598 4.570 0.000 0.000 0.335 96 c C -0.111 173.825 174.090 -0.255 0.000 1.229 96 c CA -0.647 55.336 56.329 -0.577 0.000 1.867 96 c CB 0.115 41.833 42.510 -1.320 0.000 2.319 96 c HN 1.052 nan 8.230 nan 0.000 0.515 97 A N 3.056 125.698 122.820 -0.296 0.000 2.589 97 A HA 0.797 5.117 4.320 0.000 0.000 0.296 97 A C -0.895 176.491 177.584 -0.330 0.000 1.062 97 A CA -0.630 51.141 52.037 -0.444 0.000 0.686 97 A CB 1.130 19.292 19.000 -1.397 0.000 1.282 97 A HN 1.091 nan 8.150 nan 0.000 0.404 98 R N 0.861 121.163 120.500 -0.330 0.000 2.404 98 R HA 0.633 4.973 4.340 0.000 0.000 0.291 98 R C -0.415 175.613 176.300 -0.455 0.000 1.025 98 R CA 0.373 56.125 56.100 -0.580 0.000 0.991 98 R CB 0.962 30.797 30.300 -0.774 0.000 1.053 98 R HN 0.989 nan 8.270 nan 0.000 0.479 99 S N 2.260 117.696 115.700 -0.440 0.000 2.519 99 S HA 0.344 4.814 4.470 0.000 0.000 0.309 99 S C -0.708 173.739 174.600 -0.255 0.000 1.100 99 S CA -1.021 57.027 58.200 -0.252 0.000 1.059 99 S CB 1.947 65.070 63.200 -0.128 0.000 1.008 99 S HN 0.677 nan 8.310 nan 0.000 0.478 100 E N 1.206 121.195 120.200 -0.352 0.000 2.342 100 E HA 0.409 4.759 4.350 0.000 0.000 0.257 100 E C -1.388 175.107 176.600 -0.176 0.000 1.150 100 E CA -0.646 55.373 56.400 -0.634 0.000 0.926 100 E CB 0.698 29.974 29.700 -0.707 0.000 1.074 100 E HN 0.712 nan 8.360 nan 0.000 0.449 101 Y N 0.933 121.016 120.300 -0.361 0.000 2.330 101 Y HA 0.324 4.874 4.550 0.000 0.000 0.324 101 Y C -2.010 173.665 175.900 -0.376 0.000 1.093 101 Y CA -0.721 57.199 58.100 -0.300 0.000 1.103 101 Y CB 0.861 39.209 38.460 -0.186 0.000 1.183 101 Y HN 0.432 nan 8.280 nan 0.000 0.433 102 Y N 3.567 123.296 120.300 -0.951 0.000 2.376 102 Y HA 0.219 4.769 4.550 0.000 0.000 0.340 102 Y C 1.312 176.609 175.900 -1.004 0.000 0.965 102 Y CA -0.274 57.391 58.100 -0.724 0.000 1.078 102 Y CB 2.384 40.627 38.460 -0.362 0.000 1.193 102 Y HN 0.710 nan 8.280 nan 0.000 0.452 103 S N -0.174 115.193 115.700 -0.555 0.000 2.423 103 S HA -0.172 4.298 4.470 0.000 0.000 0.238 103 S C 1.338 175.834 174.600 -0.174 0.000 1.028 103 S CA 1.857 59.874 58.200 -0.305 0.000 1.000 103 S CB -0.545 62.615 63.200 -0.066 0.000 0.797 103 S HN 0.493 nan 8.310 nan 0.000 0.487 104 V N 1.949 121.771 119.914 -0.153 0.000 2.581 104 V HA 0.017 4.137 4.120 0.000 0.000 0.240 104 V C 2.676 178.708 176.094 -0.104 0.000 1.054 104 V CA 1.602 63.841 62.300 -0.102 0.000 1.076 104 V CB -0.601 31.168 31.823 -0.091 0.000 0.748 104 V HN 0.798 nan 8.190 nan 0.000 0.474 105 T N -2.156 112.324 114.554 -0.123 0.000 3.107 105 T HA 0.435 4.786 4.350 0.000 0.000 0.249 105 T C 1.201 175.854 174.700 -0.080 0.000 1.096 105 T CA 0.644 62.690 62.100 -0.091 0.000 1.012 105 T CB 0.136 68.948 68.868 -0.094 0.000 0.977 105 T HN 0.865 nan 8.240 nan 0.000 0.527 106 G N 1.555 110.254 108.800 -0.169 0.000 2.564 106 G HA2 -0.242 3.718 3.960 0.000 0.000 0.273 106 G HA3 -0.242 3.718 3.960 0.000 0.000 0.273 106 G C -0.557 174.276 174.900 -0.112 0.000 1.242 106 G CA -0.072 44.950 45.100 -0.130 0.000 0.951 106 G HN 0.566 nan 8.290 nan 0.000 0.564 107 Y N 0.808 121.168 120.300 0.100 0.000 2.307 107 Y HA 0.560 5.110 4.550 0.000 0.000 0.324 107 Y C 0.912 176.790 175.900 -0.037 0.000 1.238 107 Y CA 0.283 58.396 58.100 0.022 0.000 1.280 107 Y CB 1.804 40.215 38.460 -0.082 0.000 1.248 107 Y HN 1.294 nan 8.280 nan 0.000 0.508 108 A N 2.857 125.738 122.820 0.102 0.000 2.513 108 A HA 0.439 4.759 4.320 0.000 0.000 0.285 108 A C -1.145 176.426 177.584 -0.021 0.000 1.047 108 A CA -0.786 51.269 52.037 0.031 0.000 0.864 108 A CB 0.291 19.296 19.000 0.008 0.000 1.373 108 A HN 0.765 nan 8.150 nan 0.000 0.403 109 M N 3.357 122.973 119.600 0.028 0.000 2.341 109 M HA 0.130 4.610 4.480 0.000 0.000 0.336 109 M C 0.616 176.995 176.300 0.132 0.000 1.489 109 M CA -0.159 55.139 55.300 -0.004 0.000 1.278 109 M CB 0.239 32.814 32.600 -0.042 0.000 1.657 109 M HN 0.815 nan 8.290 nan 0.000 0.455 110 D N 1.906 122.271 120.400 -0.058 0.000 2.301 110 D HA -0.080 4.560 4.640 0.000 0.000 0.206 110 D C -0.262 175.874 176.300 -0.274 0.000 0.979 110 D CA 0.894 54.790 54.000 -0.173 0.000 0.874 110 D CB 0.126 40.724 40.800 -0.336 0.000 0.968 110 D HN 0.419 nan 8.370 nan 0.000 0.510 111 Y N -0.661 119.669 120.300 0.051 0.000 2.331 111 Y HA 0.414 4.964 4.550 0.000 0.000 0.334 111 Y C -0.822 175.139 175.900 0.102 0.000 0.960 111 Y CA -1.200 56.966 58.100 0.110 0.000 1.130 111 Y CB 1.335 39.809 38.460 0.024 0.000 1.164 111 Y HN -0.226 nan 8.280 nan 0.000 0.458 112 W N 1.432 122.825 121.300 0.156 0.000 2.761 112 W HA 0.676 5.336 4.660 0.000 0.000 0.340 112 W C 0.333 176.952 176.519 0.166 0.000 1.072 112 W CA -1.150 56.274 57.345 0.131 0.000 1.215 112 W CB 1.585 31.078 29.460 0.055 0.000 1.420 112 W HN 0.652 nan 8.180 nan 0.000 0.519 113 G N 1.533 110.565 108.800 0.386 0.000 2.599 113 G HA2 0.198 4.159 3.960 0.000 0.000 0.264 113 G HA3 0.198 4.159 3.960 0.000 0.000 0.264 113 G C 0.784 175.910 174.900 0.377 0.000 1.200 113 G CA -0.367 44.904 45.100 0.286 0.000 0.896 113 G HN 0.533 nan 8.290 nan 0.000 0.536 114 Q N 0.040 119.990 119.800 0.251 0.000 2.224 114 Q HA 0.170 4.510 4.340 0.000 0.000 0.203 114 Q C 0.923 177.064 176.000 0.234 0.000 0.970 114 Q CA 1.229 57.173 55.803 0.236 0.000 0.865 114 Q CB -0.487 28.335 28.738 0.139 0.000 0.922 114 Q HN 1.863 nan 8.270 nan 0.000 0.445 115 G N -0.017 108.838 108.800 0.090 0.000 2.640 115 G HA2 -0.036 3.924 3.960 0.000 0.000 0.686 115 G HA3 -0.036 3.924 3.960 0.000 0.000 0.686 115 G C -1.190 173.621 174.900 -0.149 0.000 1.229 115 G CA -0.243 44.674 45.100 -0.305 0.000 0.796 115 G HN 0.381 nan 8.290 nan 0.000 0.654 116 T N 0.510 114.970 114.554 -0.156 0.000 2.965 116 T HA 0.642 4.992 4.350 0.000 0.000 0.306 116 T C 0.303 174.984 174.700 -0.031 0.000 0.991 116 T CA 0.365 62.437 62.100 -0.046 0.000 1.001 116 T CB 0.870 69.743 68.868 0.009 0.000 0.984 116 T HN 0.978 nan 8.240 nan 0.000 0.446 117 T N 4.653 119.192 114.554 -0.026 0.000 2.779 117 T HA 0.458 4.808 4.350 0.000 0.000 0.296 117 T C 0.305 175.006 174.700 0.002 0.000 0.938 117 T CA -0.368 61.736 62.100 0.007 0.000 1.119 117 T CB 0.325 69.198 68.868 0.009 0.000 0.891 117 T HN 0.797 nan 8.240 nan 0.000 0.526 118 V N 1.851 121.781 119.914 0.028 0.000 2.487 118 V HA 0.783 4.904 4.120 0.000 0.000 0.298 118 V C -0.308 175.794 176.094 0.014 0.000 1.028 118 V CA -0.580 61.699 62.300 -0.034 0.000 0.860 118 V CB 1.972 33.687 31.823 -0.181 0.000 0.991 118 V HN 0.745 nan 8.190 nan 0.000 0.427 119 T N 4.845 119.396 114.554 -0.005 0.000 2.786 119 T HA 0.483 4.833 4.350 0.000 0.000 0.283 119 T C -0.217 174.483 174.700 -0.001 0.000 0.992 119 T CA -0.327 61.783 62.100 0.017 0.000 0.954 119 T CB 1.440 70.319 68.868 0.018 0.000 0.934 119 T HN 0.713 nan 8.240 nan 0.000 0.440 120 V N 3.945 123.868 119.914 0.016 0.000 2.338 120 V HA 0.459 4.579 4.120 0.000 0.000 0.255 120 V C 0.446 176.547 176.094 0.011 0.000 1.082 120 V CA -0.030 62.272 62.300 0.003 0.000 0.951 120 V CB 0.300 32.132 31.823 0.015 0.000 1.102 120 V HN 0.906 nan 8.190 nan 0.000 0.489 121 S N 3.012 118.714 115.700 0.003 0.000 2.599 121 S HA 0.416 4.886 4.470 0.000 0.000 0.287 121 S C 0.863 175.472 174.600 0.015 0.000 1.105 121 S CA -0.128 58.079 58.200 0.013 0.000 0.899 121 S CB 2.303 65.513 63.200 0.017 0.000 1.100 121 S HN 0.534 nan 8.310 nan 0.000 0.482 122 S N 1.500 117.216 115.700 0.026 0.000 2.558 122 S HA 0.376 4.846 4.470 0.000 0.000 0.217 122 S C 0.766 175.402 174.600 0.061 0.000 0.975 122 S CA 0.324 58.545 58.200 0.035 0.000 0.912 122 S CB -0.703 62.516 63.200 0.032 0.000 0.776 122 S HN 0.920 nan 8.310 nan 0.000 0.526 123 A N 0.794 123.651 122.820 0.061 0.000 2.445 123 A HA 0.356 4.676 4.320 0.000 0.000 0.242 123 A C -0.431 177.233 177.584 0.135 0.000 1.075 123 A CA -0.258 51.837 52.037 0.098 0.000 0.777 123 A CB -0.026 19.019 19.000 0.074 0.000 1.013 123 A HN 0.696 nan 8.150 nan 0.000 0.493 124 W N 1.989 123.284 121.300 -0.009 0.000 2.376 124 W HA 0.604 5.264 4.660 0.000 0.000 0.322 124 W C 0.311 176.827 176.519 -0.005 0.000 1.160 124 W CA -0.438 56.898 57.345 -0.014 0.000 1.218 124 W CB 0.696 30.142 29.460 -0.025 0.000 1.205 124 W HN 0.730 nan 8.180 nan 0.000 0.559 125 R N 3.851 123.923 120.500 -0.713 0.000 2.673 125 R HA 0.137 4.477 4.340 0.000 0.000 0.281 125 R C -0.890 174.729 176.300 -1.135 0.000 0.991 125 R CA -0.908 54.816 56.100 -0.627 0.000 0.896 125 R CB 1.012 31.135 30.300 -0.295 0.000 1.201 125 R HN 0.535 nan 8.270 nan 0.000 0.457 126 H N 5.320 123.909 119.070 -0.802 0.000 3.226 126 H HA 0.075 4.631 4.556 0.000 0.000 0.260 126 H C -1.620 173.485 175.328 -0.371 0.000 0.967 126 H CA -0.969 54.750 56.048 -0.549 0.000 1.435 126 H CB 0.305 29.994 29.762 -0.122 0.000 1.533 126 H HN 0.459 nan 8.280 nan 0.000 0.525 127 P HA 0.000 nan 4.420 nan 0.000 0.216 127 P CA 0.000 63.056 63.100 -0.073 0.000 0.800 127 P CB 0.000 31.642 31.700 -0.096 0.000 0.726