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 3a8e_1_A DATA FIRST_RESID 4 DATA SEQUENCE FEKKPDFTLF LQTLSWEIDD QVGIEVRNEL LREVGRGMGT RIMPPPCQTV DATA SEQUENCE DKLQIELNAL LALIGWGTVT LELLSEDQSL RIVHENLPQV GSAGEPSGTW DATA SEQUENCE LAPVLEGLYG RWVTSQAGAF GDYVVTRDVD AEDLNAVPRQ TIIMYMRV 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.800 175.800 0.000 0.000 0.967 4 F CA 0.000 58.001 58.000 0.002 0.000 1.383 4 F CB 0.000 39.001 39.000 0.001 0.000 1.145 5 E N 1.143 121.492 120.200 0.248 0.000 2.460 5 E HA 0.595 4.945 4.350 -0.000 0.000 0.277 5 E C -1.637 175.009 176.600 0.078 0.000 1.010 5 E CA -1.350 55.133 56.400 0.139 0.000 0.838 5 E CB 3.657 33.437 29.700 0.134 0.000 1.448 5 E HN 0.369 nan 8.360 nan 0.000 0.462 6 K N 0.519 120.946 120.400 0.044 0.000 2.555 6 K HA 0.432 4.752 4.320 -0.000 0.000 0.279 6 K C -1.278 175.323 176.600 0.002 0.000 0.986 6 K CA -0.579 55.721 56.287 0.023 0.000 0.880 6 K CB 1.991 34.501 32.500 0.016 0.000 1.474 6 K HN 0.284 nan 8.250 nan 0.000 0.433 7 K N 0.543 120.934 120.400 -0.014 0.000 2.092 7 K HA 0.484 4.804 4.320 -0.000 0.000 0.252 7 K C -2.357 174.188 176.600 -0.092 0.000 0.988 7 K CA -1.173 55.090 56.287 -0.041 0.000 0.837 7 K CB 0.440 32.926 32.500 -0.024 0.000 1.493 7 K HN 0.660 nan 8.250 nan 0.000 0.449 8 P HA 0.205 nan 4.420 nan 0.000 0.272 8 P C -1.187 175.837 177.300 -0.459 0.000 1.240 8 P CA 0.070 62.983 63.100 -0.312 0.000 0.791 8 P CB 0.414 31.869 31.700 -0.407 0.000 0.978 9 D N -0.606 119.493 120.400 -0.501 0.000 2.505 9 D HA 0.345 4.985 4.640 -0.000 0.000 0.249 9 D C -0.852 175.201 176.300 -0.412 0.000 1.082 9 D CA -0.586 53.195 54.000 -0.366 0.000 0.839 9 D CB 0.693 41.404 40.800 -0.148 0.000 1.317 9 D HN 0.101 nan 8.370 nan 0.000 0.497 10 F N 1.628 121.618 119.950 0.066 0.000 2.661 10 F HA 0.207 4.734 4.527 -0.000 0.000 0.306 10 F C 2.058 177.957 175.800 0.163 0.000 1.094 10 F CA -0.236 57.831 58.000 0.112 0.000 1.254 10 F CB 0.303 39.367 39.000 0.107 0.000 1.040 10 F HN 0.363 nan 8.300 nan 0.000 0.562 11 T N 0.748 115.435 114.554 0.223 0.000 2.668 11 T HA -0.177 4.173 4.350 -0.000 0.000 0.262 11 T C 2.132 176.901 174.700 0.114 0.000 1.045 11 T CA 1.300 63.486 62.100 0.145 0.000 1.152 11 T CB -0.458 68.451 68.868 0.068 0.000 0.864 11 T HN 0.140 nan 8.240 nan 0.000 0.419 12 L N 0.873 122.151 121.223 0.092 0.000 2.021 12 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 12 L C 2.047 178.964 176.870 0.077 0.000 1.074 12 L CA 1.707 56.578 54.840 0.051 0.000 0.760 12 L CB -1.020 41.062 42.059 0.039 0.000 0.889 12 L HN 0.269 nan 8.230 nan 0.000 0.433 13 F N -0.673 119.304 119.950 0.046 0.000 2.043 13 F HA -0.312 4.215 4.527 -0.000 0.000 0.297 13 F C 2.117 177.922 175.800 0.008 0.000 1.118 13 F CA 1.954 59.989 58.000 0.058 0.000 1.202 13 F CB -0.532 38.564 39.000 0.161 0.000 0.965 13 F HN 0.085 nan 8.300 nan 0.000 0.482 14 L N 0.535 121.794 121.223 0.059 0.000 2.265 14 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 14 L C 2.364 179.075 176.870 -0.265 0.000 1.117 14 L CA 1.499 56.263 54.840 -0.127 0.000 0.782 14 L CB -1.376 40.737 42.059 0.091 0.000 0.914 14 L HN 0.366 nan 8.230 nan 0.000 0.441 15 Q N -1.264 118.439 119.800 -0.162 0.000 2.079 15 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 15 Q C 1.996 177.879 176.000 -0.196 0.000 0.974 15 Q CA 2.189 57.896 55.803 -0.160 0.000 0.840 15 Q CB -0.200 28.472 28.738 -0.110 0.000 0.898 15 Q HN 0.609 nan 8.270 nan 0.000 0.430 16 T N 0.219 114.628 114.554 -0.243 0.000 2.857 16 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 16 T C 1.779 176.316 174.700 -0.271 0.000 1.048 16 T CA 0.575 62.536 62.100 -0.232 0.000 1.139 16 T CB -0.230 68.505 68.868 -0.221 0.000 0.874 16 T HN 0.049 nan 8.240 nan 0.000 0.455 17 L N 2.780 123.707 121.223 -0.494 0.000 1.976 17 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 17 L C 2.755 179.350 176.870 -0.459 0.000 1.071 17 L CA 2.265 56.802 54.840 -0.504 0.000 0.746 17 L CB -1.222 40.440 42.059 -0.661 0.000 0.890 17 L HN 0.447 nan 8.230 nan 0.000 0.432 18 S N -1.576 113.608 115.700 -0.860 0.000 2.372 18 S HA -0.319 4.151 4.470 -0.000 0.000 0.227 18 S C 1.895 176.190 174.600 -0.508 0.000 1.044 18 S CA 1.614 58.983 58.200 -1.384 0.000 1.050 18 S CB -1.709 60.245 63.200 -2.075 0.000 0.901 18 S HN 0.592 nan 8.310 nan 0.000 0.447 19 W N 2.077 123.102 121.300 -0.459 0.000 2.335 19 W HA -0.043 4.617 4.660 -0.000 0.000 0.311 19 W C 2.850 179.274 176.519 -0.158 0.000 1.213 19 W CA 1.699 58.897 57.345 -0.245 0.000 1.274 19 W CB -0.527 28.808 29.460 -0.209 0.000 1.148 19 W HN 0.364 nan 8.180 nan 0.000 0.498 20 E N 0.213 120.456 120.200 0.073 0.000 2.031 20 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 20 E C 1.968 178.579 176.600 0.019 0.000 0.994 20 E CA 1.900 58.323 56.400 0.039 0.000 0.800 20 E CB -0.727 28.966 29.700 -0.012 0.000 0.752 20 E HN 0.253 nan 8.360 nan 0.000 0.447 21 I N 0.821 121.401 120.570 0.018 0.000 2.127 21 I HA -0.284 3.886 4.170 -0.000 0.000 0.241 21 I C 1.727 177.902 176.117 0.096 0.000 1.075 21 I CA 1.601 62.963 61.300 0.103 0.000 1.334 21 I CB -0.350 37.807 38.000 0.263 0.000 1.040 21 I HN 0.112 nan 8.210 nan 0.000 0.405 22 D N 0.537 120.988 120.400 0.086 0.000 2.182 22 D HA -0.220 4.420 4.640 -0.000 0.000 0.201 22 D C 1.741 178.011 176.300 -0.050 0.000 0.986 22 D CA 1.341 55.360 54.000 0.031 0.000 0.847 22 D CB -0.373 40.401 40.800 -0.043 0.000 0.942 22 D HN 0.318 nan 8.370 nan 0.000 0.467 23 D N -0.565 119.791 120.400 -0.073 0.000 2.178 23 D HA -0.061 4.579 4.640 -0.000 0.000 0.202 23 D C 1.877 178.166 176.300 -0.018 0.000 0.974 23 D CA 0.835 54.797 54.000 -0.063 0.000 0.841 23 D CB 0.255 41.038 40.800 -0.028 0.000 0.953 23 D HN 0.163 nan 8.370 nan 0.000 0.478 24 Q N -0.774 119.029 119.800 0.004 0.000 2.324 24 Q HA 0.122 4.462 4.340 -0.000 0.000 0.207 24 Q C 0.379 176.387 176.000 0.012 0.000 0.928 24 Q CA 0.198 56.008 55.803 0.012 0.000 0.890 24 Q CB 1.163 29.915 28.738 0.023 0.000 1.001 24 Q HN 0.226 nan 8.270 nan 0.000 0.517 25 V N -2.720 117.206 119.914 0.020 0.000 2.994 25 V HA 0.805 4.925 4.120 -0.000 0.000 0.318 25 V C 0.434 176.533 176.094 0.008 0.000 1.085 25 V CA -0.700 61.610 62.300 0.016 0.000 0.998 25 V CB 1.038 32.877 31.823 0.026 0.000 1.063 25 V HN 0.165 nan 8.190 nan 0.000 0.447 26 G N 0.573 109.372 108.800 -0.002 0.000 2.647 26 G HA2 0.292 4.252 3.960 -0.000 0.000 0.271 26 G HA3 0.292 4.252 3.960 -0.000 0.000 0.271 26 G C 0.428 175.322 174.900 -0.011 0.000 1.300 26 G CA 0.090 45.183 45.100 -0.011 0.000 0.997 26 G HN 0.822 nan 8.290 nan 0.000 0.533 27 I N -0.977 119.580 120.570 -0.021 0.000 2.406 27 I HA -0.003 4.167 4.170 -0.000 0.000 0.249 27 I C 2.548 178.636 176.117 -0.049 0.000 1.122 27 I CA 1.053 62.335 61.300 -0.029 0.000 1.431 27 I CB -0.207 37.775 38.000 -0.030 0.000 1.087 27 I HN 0.529 nan 8.210 nan 0.000 0.424 28 E N 0.498 120.674 120.200 -0.040 0.000 2.072 28 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 28 E C 2.271 178.840 176.600 -0.051 0.000 0.985 28 E CA 1.688 58.062 56.400 -0.045 0.000 0.801 28 E CB -0.297 29.383 29.700 -0.033 0.000 0.750 28 E HN 0.336 nan 8.360 nan 0.000 0.452 29 V N -0.156 119.734 119.914 -0.040 0.000 2.951 29 V HA 0.043 4.163 4.120 -0.000 0.000 0.255 29 V C 2.312 178.374 176.094 -0.053 0.000 1.088 29 V CA 1.653 63.930 62.300 -0.038 0.000 1.109 29 V CB -0.334 31.477 31.823 -0.021 0.000 0.724 29 V HN 0.220 nan 8.190 nan 0.000 0.471 30 R N 0.525 120.990 120.500 -0.059 0.000 2.096 30 R HA -0.163 4.177 4.340 -0.000 0.000 0.235 30 R C 2.017 178.192 176.300 -0.209 0.000 1.127 30 R CA 2.129 58.168 56.100 -0.102 0.000 0.968 30 R CB -0.391 29.869 30.300 -0.066 0.000 0.861 30 R HN 0.599 nan 8.270 nan 0.000 0.440 31 N N 0.959 119.550 118.700 -0.181 0.000 2.216 31 N HA -0.138 4.602 4.740 -0.000 0.000 0.183 31 N C 1.439 176.860 175.510 -0.149 0.000 1.017 31 N CA 1.617 54.549 53.050 -0.197 0.000 0.861 31 N CB -0.126 38.272 38.487 -0.148 0.000 0.986 31 N HN 0.492 nan 8.380 nan 0.000 0.428 32 E N 1.285 121.422 120.200 -0.105 0.000 2.047 32 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 32 E C 1.978 178.526 176.600 -0.087 0.000 0.987 32 E CA 0.394 56.746 56.400 -0.081 0.000 0.799 32 E CB -0.321 29.346 29.700 -0.055 0.000 0.752 32 E HN 0.179 nan 8.360 nan 0.000 0.449 33 L N 1.172 122.343 121.223 -0.087 0.000 1.991 33 L HA -0.273 4.067 4.340 -0.000 0.000 0.221 33 L C 2.402 179.209 176.870 -0.105 0.000 1.079 33 L CA 1.696 56.489 54.840 -0.077 0.000 0.778 33 L CB -0.272 41.750 42.059 -0.062 0.000 0.893 33 L HN 0.251 nan 8.230 nan 0.000 0.437 34 L N -0.940 120.177 121.223 -0.176 0.000 2.141 34 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 34 L C 2.788 179.574 176.870 -0.141 0.000 1.094 34 L CA 1.008 55.728 54.840 -0.200 0.000 0.763 34 L CB -0.500 41.340 42.059 -0.365 0.000 0.908 34 L HN 0.295 nan 8.230 nan 0.000 0.437 35 R N -0.325 120.099 120.500 -0.127 0.000 2.075 35 R HA -0.134 4.205 4.340 -0.000 0.000 0.232 35 R C 2.270 178.515 176.300 -0.092 0.000 1.126 35 R CA 0.947 56.986 56.100 -0.102 0.000 0.963 35 R CB -0.159 30.091 30.300 -0.083 0.000 0.858 35 R HN 0.250 nan 8.270 nan 0.000 0.435 36 E N 0.441 120.594 120.200 -0.078 0.000 2.085 36 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 36 E C 2.114 178.671 176.600 -0.071 0.000 0.994 36 E CA 1.067 57.429 56.400 -0.064 0.000 0.801 36 E CB -0.181 29.491 29.700 -0.048 0.000 0.743 36 E HN 0.101 nan 8.360 nan 0.000 0.453 37 V N 0.599 120.470 119.914 -0.072 0.000 2.261 37 V HA -0.216 3.903 4.120 -0.000 0.000 0.246 37 V C 2.424 178.452 176.094 -0.110 0.000 1.047 37 V CA 2.004 64.263 62.300 -0.069 0.000 1.015 37 V CB -1.152 30.646 31.823 -0.040 0.000 0.642 37 V HN 0.344 nan 8.190 nan 0.000 0.446 38 G N -0.300 108.421 108.800 -0.131 0.000 2.476 38 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 38 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 38 G C 1.740 176.492 174.900 -0.247 0.000 1.164 38 G CA 0.899 45.876 45.100 -0.205 0.000 0.768 38 G HN 0.282 nan 8.290 nan 0.000 0.560 39 R N 0.797 121.191 120.500 -0.176 0.000 2.103 39 R HA -0.091 4.249 4.340 -0.000 0.000 0.242 39 R C 2.796 179.019 176.300 -0.129 0.000 1.142 39 R CA 1.799 57.809 56.100 -0.149 0.000 0.960 39 R CB -1.117 29.129 30.300 -0.091 0.000 0.858 39 R HN 0.363 nan 8.270 nan 0.000 0.439 40 G N 0.108 108.843 108.800 -0.108 0.000 2.403 40 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.216 40 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.216 40 G C 1.604 176.452 174.900 -0.088 0.000 1.154 40 G CA 0.486 45.539 45.100 -0.078 0.000 0.784 40 G HN 0.258 nan 8.290 nan 0.000 0.538 41 M N 0.840 120.356 119.600 -0.139 0.000 2.080 41 M HA -0.020 4.460 4.480 -0.000 0.000 0.260 41 M C 2.708 178.945 176.300 -0.106 0.000 1.068 41 M CA 1.736 56.940 55.300 -0.160 0.000 1.109 41 M CB -0.334 32.095 32.600 -0.285 0.000 1.342 41 M HN 0.275 nan 8.290 nan 0.000 0.405 42 G N -0.937 107.751 108.800 -0.186 0.000 2.475 42 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 42 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 42 G C 1.444 176.408 174.900 0.107 0.000 1.125 42 G CA 1.654 46.704 45.100 -0.084 0.000 0.755 42 G HN 0.584 nan 8.290 nan 0.000 0.565 43 T N -0.729 113.840 114.554 0.025 0.000 2.770 43 T HA -0.032 4.318 4.350 -0.000 0.000 0.263 43 T C 2.353 177.078 174.700 0.042 0.000 1.039 43 T CA 0.992 63.115 62.100 0.038 0.000 1.142 43 T CB -0.211 68.662 68.868 0.008 0.000 0.868 43 T HN 0.245 nan 8.240 nan 0.000 0.435 44 R N 1.783 122.297 120.500 0.023 0.000 2.073 44 R HA 0.135 4.475 4.340 -0.000 0.000 0.234 44 R C 1.410 177.730 176.300 0.032 0.000 1.134 44 R CA 1.098 57.206 56.100 0.015 0.000 0.952 44 R CB -0.881 29.413 30.300 -0.009 0.000 0.850 44 R HN 0.669 nan 8.270 nan 0.000 0.433 45 I N -1.080 119.537 120.570 0.078 0.000 2.465 45 I HA 0.509 4.679 4.170 -0.000 0.000 0.291 45 I C -0.562 175.639 176.117 0.140 0.000 1.014 45 I CA -1.048 60.299 61.300 0.078 0.000 1.093 45 I CB 2.015 40.049 38.000 0.057 0.000 1.267 45 I HN -0.121 nan 8.210 nan 0.000 0.431 46 M N 5.393 124.973 119.600 -0.034 0.000 2.465 46 M HA 0.676 5.156 4.480 -0.000 0.000 0.284 46 M C -2.948 173.208 176.300 -0.240 0.000 1.212 46 M CA -1.496 53.717 55.300 -0.145 0.000 0.910 46 M CB 1.797 34.410 32.600 0.022 0.000 1.725 46 M HN 0.317 nan 8.290 nan 0.000 0.477 47 P HA 0.558 nan 4.420 nan 0.000 0.276 47 P C -2.755 174.464 177.300 -0.135 0.000 1.261 47 P CA -0.779 62.162 63.100 -0.266 0.000 0.800 47 P CB -0.381 31.127 31.700 -0.319 0.000 1.066 48 P HA 0.361 nan 4.420 nan 0.000 0.279 48 P C -2.601 174.675 177.300 -0.040 0.000 1.276 48 P CA -2.177 60.887 63.100 -0.059 0.000 0.801 48 P CB -1.396 30.273 31.700 -0.052 0.000 1.127 49 P HA 0.061 nan 4.420 nan 0.000 0.259 49 P C -0.497 176.796 177.300 -0.011 0.000 1.211 49 P CA 0.235 63.328 63.100 -0.011 0.000 0.810 49 P CB -0.497 31.197 31.700 -0.010 0.000 0.815 50 C N 4.289 123.589 119.300 -0.001 0.000 2.347 50 C HA 0.124 4.584 4.460 -0.000 0.000 0.353 50 C C 2.088 177.078 174.990 0.001 0.000 1.273 50 C CA -0.295 58.724 59.018 0.002 0.000 1.861 50 C CB 0.249 27.998 27.740 0.015 0.000 2.420 50 C HN 0.615 nan 8.230 nan 0.000 0.542 51 Q N 1.288 121.084 119.800 -0.007 0.000 2.020 51 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 51 Q C 1.163 177.156 176.000 -0.010 0.000 0.982 51 Q CA 1.508 57.303 55.803 -0.014 0.000 0.838 51 Q CB -0.132 28.598 28.738 -0.013 0.000 0.899 51 Q HN 0.937 nan 8.270 nan 0.000 0.423 52 T N -3.588 110.971 114.554 0.007 0.000 2.916 52 T HA 0.422 4.772 4.350 -0.000 0.000 0.292 52 T C 1.273 176.004 174.700 0.052 0.000 1.055 52 T CA -0.570 61.543 62.100 0.021 0.000 1.009 52 T CB 1.679 70.556 68.868 0.014 0.000 1.118 52 T HN -0.125 nan 8.240 nan 0.000 0.497 53 V N 0.403 120.366 119.914 0.081 0.000 2.343 53 V HA -0.119 4.000 4.120 -0.000 0.000 0.247 53 V C 2.482 178.610 176.094 0.057 0.000 1.051 53 V CA 2.117 64.481 62.300 0.107 0.000 1.036 53 V CB -1.201 30.698 31.823 0.127 0.000 0.654 53 V HN 1.044 nan 8.190 nan 0.000 0.451 54 D N 0.809 121.233 120.400 0.039 0.000 2.106 54 D HA -0.227 4.412 4.640 -0.000 0.000 0.191 54 D C 2.171 178.479 176.300 0.015 0.000 0.997 54 D CA 1.799 55.812 54.000 0.022 0.000 0.834 54 D CB -0.193 40.617 40.800 0.016 0.000 0.956 54 D HN 0.386 nan 8.370 nan 0.000 0.448 55 K N -0.526 119.882 120.400 0.014 0.000 2.097 55 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 55 K C 2.171 178.770 176.600 -0.001 0.000 1.049 55 K CA 0.655 56.943 56.287 0.002 0.000 0.933 55 K CB -0.371 32.129 32.500 -0.000 0.000 0.717 55 K HN 0.209 nan 8.250 nan 0.000 0.442 56 L N 2.058 123.292 121.223 0.018 0.000 2.042 56 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 56 L C 2.527 179.401 176.870 0.007 0.000 1.076 56 L CA 1.710 56.562 54.840 0.018 0.000 0.749 56 L CB -0.559 41.539 42.059 0.066 0.000 0.893 56 L HN 0.214 nan 8.230 nan 0.000 0.432 57 Q N -0.450 119.361 119.800 0.017 0.000 2.002 57 Q HA -0.244 4.096 4.340 -0.000 0.000 0.204 57 Q C 2.324 178.323 176.000 -0.003 0.000 0.988 57 Q CA 2.642 58.455 55.803 0.018 0.000 0.843 57 Q CB -0.289 28.457 28.738 0.013 0.000 0.908 57 Q HN 0.614 nan 8.270 nan 0.000 0.420 58 I N 1.137 121.700 120.570 -0.012 0.000 2.113 58 I HA -0.361 3.809 4.170 -0.000 0.000 0.242 58 I C 2.417 178.504 176.117 -0.051 0.000 1.057 58 I CA 1.447 62.732 61.300 -0.024 0.000 1.314 58 I CB -0.372 37.615 38.000 -0.022 0.000 1.022 58 I HN 0.294 nan 8.210 nan 0.000 0.408 59 E N 0.553 120.712 120.200 -0.069 0.000 2.058 59 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 59 E C 2.345 178.822 176.600 -0.206 0.000 0.997 59 E CA 1.302 57.626 56.400 -0.126 0.000 0.801 59 E CB -0.398 29.225 29.700 -0.128 0.000 0.746 59 E HN 0.527 nan 8.360 nan 0.000 0.450 60 L N 1.196 122.312 121.223 -0.179 0.000 2.046 60 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 60 L C 2.165 178.955 176.870 -0.134 0.000 1.077 60 L CA 0.910 55.595 54.840 -0.257 0.000 0.747 60 L CB -0.574 41.508 42.059 0.039 0.000 0.896 60 L HN 0.121 nan 8.230 nan 0.000 0.432 61 N N 0.440 119.120 118.700 -0.033 0.000 2.149 61 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 61 N C 1.914 177.410 175.510 -0.024 0.000 1.019 61 N CA 1.499 54.550 53.050 0.002 0.000 0.857 61 N CB -0.129 38.360 38.487 0.004 0.000 0.997 61 N HN 0.323 nan 8.380 nan 0.000 0.426 62 A N 2.274 125.054 122.820 -0.067 0.000 1.859 62 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 62 A C 2.190 179.725 177.584 -0.080 0.000 1.198 62 A CA 1.198 53.192 52.037 -0.070 0.000 0.629 62 A CB -0.760 18.184 19.000 -0.093 0.000 0.830 62 A HN 0.113 nan 8.150 nan 0.000 0.446 63 L N -0.437 120.684 121.223 -0.170 0.000 2.012 63 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 63 L C 2.652 179.515 176.870 -0.011 0.000 1.073 63 L CA 1.633 56.368 54.840 -0.175 0.000 0.748 63 L CB -1.630 40.133 42.059 -0.494 0.000 0.891 63 L HN 0.412 nan 8.230 nan 0.000 0.431 64 L N -0.668 120.589 121.223 0.056 0.000 2.012 64 L HA -0.233 4.107 4.340 -0.000 0.000 0.210 64 L C 2.715 179.680 176.870 0.158 0.000 1.073 64 L CA 1.351 56.305 54.840 0.191 0.000 0.748 64 L CB -0.662 41.535 42.059 0.231 0.000 0.891 64 L HN 0.271 nan 8.230 nan 0.000 0.431 65 A N -0.071 122.805 122.820 0.092 0.000 1.940 65 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 65 A C 2.189 179.822 177.584 0.082 0.000 1.176 65 A CA 1.791 53.877 52.037 0.083 0.000 0.631 65 A CB -0.683 18.343 19.000 0.044 0.000 0.814 65 A HN 0.374 nan 8.150 nan 0.000 0.446 66 L N 0.270 121.526 121.223 0.055 0.000 2.083 66 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 66 L C 1.904 178.814 176.870 0.068 0.000 1.083 66 L CA 2.268 57.133 54.840 0.042 0.000 0.752 66 L CB -0.327 41.736 42.059 0.006 0.000 0.899 66 L HN 0.605 nan 8.230 nan 0.000 0.433 67 I N -4.515 116.110 120.570 0.091 0.000 4.018 67 I HA 0.472 4.642 4.170 -0.000 0.000 0.337 67 I C 1.263 177.569 176.117 0.316 0.000 1.327 67 I CA 0.291 61.673 61.300 0.137 0.000 1.100 67 I CB -0.466 37.518 38.000 -0.025 0.000 1.025 67 I HN 0.239 nan 8.210 nan 0.000 0.396 68 G N 1.353 110.315 108.800 0.270 0.000 2.273 68 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.280 68 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.280 68 G C -0.221 174.920 174.900 0.401 0.000 1.047 68 G CA 0.310 45.577 45.100 0.278 0.000 0.869 68 G HN 0.636 nan 8.290 nan 0.000 0.502 69 W N 0.751 122.136 121.300 0.142 0.000 3.364 69 W HA 0.501 5.161 4.660 -0.000 0.000 0.397 69 W C 1.395 178.082 176.519 0.280 0.000 1.107 69 W CA 0.494 57.955 57.345 0.193 0.000 1.892 69 W CB -0.274 29.302 29.460 0.193 0.000 1.027 69 W HN 1.250 nan 8.180 nan 0.000 0.761 70 G N 0.469 109.460 108.800 0.319 0.000 2.587 70 G HA2 -0.050 3.909 3.960 -0.000 0.000 0.212 70 G HA3 -0.050 3.909 3.960 -0.000 0.000 0.212 70 G C -0.131 174.790 174.900 0.035 0.000 1.327 70 G CA -0.412 44.793 45.100 0.176 0.000 0.898 70 G HN 0.347 nan 8.290 nan 0.000 0.551 71 T N -3.276 111.202 114.554 -0.126 0.000 2.916 71 T HA 0.825 5.175 4.350 -0.000 0.000 0.292 71 T C -0.639 173.901 174.700 -0.266 0.000 1.055 71 T CA -0.014 62.008 62.100 -0.130 0.000 1.009 71 T CB 2.115 70.954 68.868 -0.048 0.000 1.118 71 T HN 2.131 nan 8.240 nan 0.000 0.497 72 V N 0.351 120.196 119.914 -0.115 0.000 2.876 72 V HA 0.760 4.880 4.120 -0.000 0.000 0.312 72 V C -0.899 175.170 176.094 -0.042 0.000 1.085 72 V CA -0.331 61.922 62.300 -0.078 0.000 0.945 72 V CB 2.513 34.386 31.823 0.084 0.000 1.017 72 V HN 1.229 nan 8.190 nan 0.000 0.428 73 T N 6.658 121.173 114.554 -0.066 0.000 2.807 73 T HA 0.614 4.964 4.350 -0.000 0.000 0.279 73 T C -1.274 173.377 174.700 -0.082 0.000 0.993 73 T CA -0.363 61.703 62.100 -0.056 0.000 0.970 73 T CB 1.111 69.948 68.868 -0.052 0.000 0.950 73 T HN 0.377 nan 8.240 nan 0.000 0.441 74 L N 3.576 124.766 121.223 -0.055 0.000 2.305 74 L HA 0.500 4.840 4.340 -0.000 0.000 0.284 74 L C 0.364 177.210 176.870 -0.041 0.000 1.013 74 L CA -0.390 54.409 54.840 -0.067 0.000 0.819 74 L CB 1.286 43.318 42.059 -0.045 0.000 1.227 74 L HN 0.627 nan 8.230 nan 0.000 0.417 75 E N 3.139 123.309 120.200 -0.051 0.000 2.114 75 E HA 0.219 4.569 4.350 -0.000 0.000 0.266 75 E C -1.036 175.571 176.600 0.013 0.000 0.896 75 E CA -0.994 55.397 56.400 -0.014 0.000 0.750 75 E CB 2.317 32.006 29.700 -0.018 0.000 1.121 75 E HN 0.317 nan 8.360 nan 0.000 0.413 76 L N 5.566 126.816 121.223 0.044 0.000 2.315 76 L HA 0.193 4.533 4.340 -0.000 0.000 0.283 76 L C -1.098 175.826 176.870 0.090 0.000 1.089 76 L CA -0.258 54.634 54.840 0.087 0.000 0.833 76 L CB 0.241 42.375 42.059 0.124 0.000 1.170 76 L HN 0.353 nan 8.230 nan 0.000 0.442 77 L N 4.689 125.978 121.223 0.111 0.000 2.290 77 L HA 0.357 4.697 4.340 -0.000 0.000 0.284 77 L C 1.432 178.358 176.870 0.094 0.000 1.078 77 L CA 0.577 55.479 54.840 0.103 0.000 0.815 77 L CB 1.047 43.181 42.059 0.125 0.000 1.162 77 L HN 0.836 nan 8.230 nan 0.000 0.435 78 S N 1.736 117.479 115.700 0.071 0.000 2.377 78 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 78 S C 1.534 176.164 174.600 0.051 0.000 1.030 78 S CA 0.678 58.914 58.200 0.059 0.000 0.970 78 S CB 0.082 63.309 63.200 0.046 0.000 0.830 78 S HN 0.709 nan 8.310 nan 0.000 0.473 79 E N 2.021 122.248 120.200 0.044 0.000 2.023 79 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 79 E C 0.289 176.906 176.600 0.028 0.000 1.003 79 E CA 1.676 58.095 56.400 0.031 0.000 0.809 79 E CB -0.100 29.614 29.700 0.023 0.000 0.755 79 E HN 0.751 nan 8.360 nan 0.000 0.449 80 D N -1.710 118.709 120.400 0.032 0.000 2.423 80 D HA 0.185 4.824 4.640 -0.000 0.000 0.235 80 D C -0.669 175.668 176.300 0.062 0.000 1.011 80 D CA -0.760 53.258 54.000 0.031 0.000 0.963 80 D CB 0.602 41.406 40.800 0.006 0.000 1.349 80 D HN -0.289 nan 8.370 nan 0.000 0.508 81 Q N 0.801 120.645 119.800 0.073 0.000 2.962 81 Q HA 0.241 4.581 4.340 -0.000 0.000 0.251 81 Q C -0.616 175.493 176.000 0.183 0.000 1.380 81 Q CA 0.215 56.101 55.803 0.139 0.000 0.926 81 Q CB -0.255 28.579 28.738 0.159 0.000 1.704 81 Q HN 0.396 nan 8.270 nan 0.000 0.563 82 S N 0.830 116.634 115.700 0.173 0.000 2.747 82 S HA 0.641 5.110 4.470 -0.000 0.000 0.300 82 S C -0.605 174.128 174.600 0.221 0.000 1.121 82 S CA -0.676 57.647 58.200 0.206 0.000 0.995 82 S CB 1.371 64.674 63.200 0.172 0.000 1.113 82 S HN 0.513 nan 8.310 nan 0.000 0.547 83 L N 2.363 123.705 121.223 0.198 0.000 2.555 83 L HA 0.449 4.789 4.340 -0.000 0.000 0.264 83 L C -0.933 175.937 176.870 0.000 0.000 0.972 83 L CA -0.254 54.617 54.840 0.052 0.000 0.876 83 L CB 1.301 43.282 42.059 -0.130 0.000 1.216 83 L HN 0.689 nan 8.230 nan 0.000 0.415 84 R N 4.907 125.375 120.500 -0.053 0.000 2.265 84 R HA 0.590 4.930 4.340 -0.000 0.000 0.314 84 R C -0.867 175.262 176.300 -0.285 0.000 1.053 84 R CA -0.282 55.650 56.100 -0.280 0.000 0.931 84 R CB 0.814 30.988 30.300 -0.210 0.000 1.024 84 R HN 0.634 nan 8.270 nan 0.000 0.457 85 I N 5.221 125.558 120.570 -0.388 0.000 2.355 85 I HA 0.242 4.411 4.170 -0.000 0.000 0.288 85 I C -0.723 175.205 176.117 -0.315 0.000 0.999 85 I CA -0.946 60.139 61.300 -0.359 0.000 1.163 85 I CB 1.961 39.678 38.000 -0.471 0.000 1.316 85 I HN 0.293 nan 8.210 nan 0.000 0.454 86 V N 5.824 125.607 119.914 -0.219 0.000 2.350 86 V HA 0.242 4.362 4.120 -0.000 0.000 0.285 86 V C -0.480 175.579 176.094 -0.057 0.000 1.014 86 V CA -0.592 61.632 62.300 -0.127 0.000 0.831 86 V CB 1.200 32.966 31.823 -0.094 0.000 1.000 86 V HN 0.632 nan 8.190 nan 0.000 0.433 87 H N 3.904 122.923 119.070 -0.084 0.000 2.519 87 H HA 0.496 5.052 4.556 -0.000 0.000 0.316 87 H C -0.112 175.240 175.328 0.039 0.000 1.065 87 H CA -0.404 55.656 56.048 0.021 0.000 1.264 87 H CB 0.962 30.787 29.762 0.104 0.000 1.413 87 H HN 0.691 nan 8.280 nan 0.000 0.465 88 E N 3.558 123.792 120.200 0.057 0.000 2.222 88 E HA 0.134 4.484 4.350 -0.000 0.000 0.272 88 E C -0.172 176.542 176.600 0.191 0.000 0.982 88 E CA -1.015 55.449 56.400 0.106 0.000 0.842 88 E CB 0.934 30.648 29.700 0.024 0.000 1.144 88 E HN 0.734 nan 8.360 nan 0.000 0.397 89 N N 1.220 120.013 118.700 0.155 0.000 2.727 89 N HA -0.199 4.541 4.740 -0.000 0.000 0.251 89 N C -0.721 174.894 175.510 0.174 0.000 1.040 89 N CA 0.363 53.490 53.050 0.128 0.000 0.712 89 N CB -1.281 37.260 38.487 0.090 0.000 0.912 89 N HN 0.405 nan 8.380 nan 0.000 0.545 90 L N 1.093 122.402 121.223 0.143 0.000 2.513 90 L HA 0.258 4.598 4.340 -0.000 0.000 0.272 90 L C -1.624 175.168 176.870 -0.130 0.000 1.187 90 L CA -0.598 54.224 54.840 -0.031 0.000 0.895 90 L CB 0.157 42.154 42.059 -0.105 0.000 1.147 90 L HN 0.028 nan 8.230 nan 0.000 0.483 91 P HA -0.078 nan 4.420 nan 0.000 0.261 91 P C -1.335 175.840 177.300 -0.208 0.000 1.173 91 P CA 0.341 63.241 63.100 -0.334 0.000 0.760 91 P CB 0.305 31.592 31.700 -0.690 0.000 0.783 92 Q N 2.217 121.954 119.800 -0.105 0.000 2.256 92 Q HA 0.428 4.768 4.340 -0.000 0.000 0.257 92 Q C -1.107 174.875 176.000 -0.030 0.000 0.936 92 Q CA -0.654 55.121 55.803 -0.046 0.000 0.903 92 Q CB 1.272 29.999 28.738 -0.019 0.000 1.263 92 Q HN 0.193 nan 8.270 nan 0.000 0.440 93 V N 4.365 124.277 119.914 -0.003 0.000 2.647 93 V HA 0.455 4.575 4.120 -0.000 0.000 0.305 93 V C 0.025 176.104 176.094 -0.026 0.000 1.162 93 V CA 0.809 63.103 62.300 -0.011 0.000 1.248 93 V CB 0.217 32.044 31.823 0.007 0.000 1.508 93 V HN 1.055 nan 8.190 nan 0.000 0.647 94 G N 1.961 110.759 108.800 -0.003 0.000 2.660 94 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.247 94 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.247 94 G C 0.543 175.475 174.900 0.053 0.000 1.328 94 G CA 0.065 45.178 45.100 0.020 0.000 0.884 94 G HN 1.267 nan 8.290 nan 0.000 0.531 95 S N -0.274 115.488 115.700 0.104 0.000 2.634 95 S HA 0.624 5.094 4.470 -0.000 0.000 0.221 95 S C 1.174 175.819 174.600 0.076 0.000 0.952 95 S CA 1.282 59.541 58.200 0.098 0.000 0.930 95 S CB 0.150 63.423 63.200 0.122 0.000 0.780 95 S HN 2.200 nan 8.310 nan 0.000 0.498 96 A N 1.006 123.858 122.820 0.052 0.000 2.366 96 A HA 0.707 5.027 4.320 -0.000 0.000 0.249 96 A C 1.097 178.780 177.584 0.165 0.000 1.084 96 A CA 0.197 52.242 52.037 0.014 0.000 0.794 96 A CB -0.620 18.271 19.000 -0.181 0.000 1.034 96 A HN 1.704 nan 8.150 nan 0.000 0.491 97 G N 0.098 109.022 108.800 0.207 0.000 2.655 97 G HA2 0.288 4.247 3.960 -0.000 0.000 0.680 97 G HA3 0.288 4.247 3.960 -0.000 0.000 0.680 97 G C -0.891 174.047 174.900 0.064 0.000 1.302 97 G CA -0.132 45.067 45.100 0.165 0.000 0.872 97 G HN 1.600 nan 8.290 nan 0.000 0.540 98 E N 0.259 120.478 120.200 0.033 0.000 2.265 98 E HA 0.538 4.888 4.350 -0.000 0.000 0.262 98 E C -2.659 173.946 176.600 0.009 0.000 0.889 98 E CA -1.894 54.515 56.400 0.014 0.000 0.789 98 E CB 2.205 31.905 29.700 0.001 0.000 1.221 98 E HN 0.558 nan 8.360 nan 0.000 0.414 99 P HA 0.072 nan 4.420 nan 0.000 0.273 99 P C -0.133 177.184 177.300 0.029 0.000 1.250 99 P CA -0.402 62.709 63.100 0.018 0.000 0.793 99 P CB 0.452 32.162 31.700 0.016 0.000 1.011 100 S N -0.453 115.265 115.700 0.030 0.000 2.573 100 S HA 0.302 4.772 4.470 -0.000 0.000 0.297 100 S C 1.362 175.990 174.600 0.047 0.000 1.280 100 S CA 0.872 59.097 58.200 0.041 0.000 1.061 100 S CB -0.696 62.526 63.200 0.037 0.000 0.812 100 S HN 1.007 nan 8.310 nan 0.000 0.500 101 G N 1.701 110.539 108.800 0.064 0.000 2.132 101 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.228 101 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.228 101 G C 0.292 175.227 174.900 0.059 0.000 1.000 101 G CA 0.213 45.347 45.100 0.057 0.000 0.693 101 G HN 0.791 nan 8.290 nan 0.000 0.515 102 T N -1.615 112.991 114.554 0.087 0.000 3.332 102 T HA 0.213 4.563 4.350 -0.000 0.000 0.304 102 T C 1.300 176.055 174.700 0.090 0.000 0.971 102 T CA 0.661 62.795 62.100 0.057 0.000 0.954 102 T CB -0.261 68.623 68.868 0.028 0.000 1.175 102 T HN 0.439 nan 8.240 nan 0.000 0.519 103 W N 1.316 122.589 121.300 -0.044 0.000 2.304 103 W HA -0.149 4.511 4.660 -0.000 0.000 0.315 103 W C 1.267 177.764 176.519 -0.036 0.000 1.233 103 W CA 1.058 58.380 57.345 -0.038 0.000 1.261 103 W CB -0.204 29.238 29.460 -0.030 0.000 1.150 103 W HN 0.220 nan 8.180 nan 0.000 0.494 104 L N 1.042 122.365 121.223 0.167 0.000 2.549 104 L HA -0.085 4.254 4.340 -0.000 0.000 0.230 104 L C 2.422 179.260 176.870 -0.053 0.000 1.162 104 L CA 1.582 56.440 54.840 0.030 0.000 0.834 104 L CB -1.953 40.079 42.059 -0.044 0.000 0.947 104 L HN 0.153 nan 8.230 nan 0.000 0.452 105 A N 0.542 123.317 122.820 -0.075 0.000 1.883 105 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 105 A C 0.059 177.598 177.584 -0.074 0.000 1.186 105 A CA 1.537 53.530 52.037 -0.072 0.000 0.624 105 A CB -1.763 17.202 19.000 -0.058 0.000 0.822 105 A HN 0.334 nan 8.150 nan 0.000 0.444 106 P HA -0.110 nan 4.420 nan 0.000 0.218 106 P C 1.535 178.777 177.300 -0.097 0.000 1.146 106 P CA 1.157 64.188 63.100 -0.116 0.000 0.813 106 P CB -0.191 31.401 31.700 -0.179 0.000 0.778 107 V N -0.308 119.558 119.914 -0.080 0.000 2.324 107 V HA -0.268 3.852 4.120 -0.000 0.000 0.250 107 V C 2.396 178.440 176.094 -0.083 0.000 1.060 107 V CA 1.787 64.061 62.300 -0.043 0.000 1.042 107 V CB -1.278 30.617 31.823 0.120 0.000 0.650 107 V HN 0.115 nan 8.190 nan 0.000 0.450 108 L N -0.655 120.550 121.223 -0.030 0.000 2.083 108 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 108 L C 2.504 179.407 176.870 0.055 0.000 1.083 108 L CA 1.610 56.444 54.840 -0.010 0.000 0.752 108 L CB -0.777 41.354 42.059 0.120 0.000 0.899 108 L HN 0.377 nan 8.230 nan 0.000 0.433 109 E N 0.555 120.766 120.200 0.019 0.000 2.033 109 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 109 E C 2.230 178.810 176.600 -0.034 0.000 1.011 109 E CA 1.346 57.754 56.400 0.014 0.000 0.815 109 E CB -0.400 29.291 29.700 -0.015 0.000 0.755 109 E HN 0.542 nan 8.360 nan 0.000 0.451 110 G N 1.252 109.998 108.800 -0.089 0.000 2.459 110 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.217 110 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.217 110 G C 1.507 176.267 174.900 -0.234 0.000 1.183 110 G CA 0.863 45.883 45.100 -0.132 0.000 0.776 110 G HN 0.124 nan 8.290 nan 0.000 0.552 111 L N -0.361 120.643 121.223 -0.366 0.000 1.970 111 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 111 L C 2.702 179.073 176.870 -0.833 0.000 1.071 111 L CA 1.650 56.039 54.840 -0.750 0.000 0.751 111 L CB -0.995 40.483 42.059 -0.969 0.000 0.889 111 L HN 0.326 nan 8.230 nan 0.000 0.432 112 Y N -0.095 119.962 120.300 -0.405 0.000 2.181 112 Y HA -0.069 4.481 4.550 -0.000 0.000 0.288 112 Y C 2.521 178.362 175.900 -0.098 0.000 1.146 112 Y CA 1.372 59.360 58.100 -0.186 0.000 1.164 112 Y CB -1.294 37.129 38.460 -0.062 0.000 0.982 112 Y HN 0.277 nan 8.280 nan 0.000 0.515 113 G N -0.412 108.410 108.800 0.036 0.000 2.503 113 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.221 113 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.221 113 G C 1.773 176.685 174.900 0.021 0.000 1.131 113 G CA 1.413 46.532 45.100 0.031 0.000 0.756 113 G HN 0.225 nan 8.290 nan 0.000 0.572 114 R N -0.586 119.881 120.500 -0.055 0.000 2.052 114 R HA 0.053 4.393 4.340 -0.000 0.000 0.224 114 R C 2.275 178.650 176.300 0.125 0.000 1.149 114 R CA 1.004 57.094 56.100 -0.017 0.000 0.962 114 R CB -0.865 29.363 30.300 -0.120 0.000 0.856 114 R HN 0.383 nan 8.270 nan 0.000 0.433 115 W N 0.270 121.562 121.300 -0.014 0.000 2.318 115 W HA -0.142 4.517 4.660 -0.000 0.000 0.313 115 W C 2.124 178.657 176.519 0.024 0.000 1.221 115 W CA 0.987 58.329 57.345 -0.006 0.000 1.266 115 W CB -1.121 28.326 29.460 -0.021 0.000 1.150 115 W HN 0.011 nan 8.180 nan 0.000 0.496 116 V N 0.552 120.629 119.914 0.272 0.000 2.358 116 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 116 V C 2.354 178.524 176.094 0.125 0.000 1.047 116 V CA 2.607 64.987 62.300 0.133 0.000 1.035 116 V CB -1.394 30.421 31.823 -0.014 0.000 0.658 116 V HN 0.298 nan 8.190 nan 0.000 0.452 117 T N -1.720 112.909 114.554 0.124 0.000 3.085 117 T HA -0.092 4.258 4.350 -0.000 0.000 0.263 117 T C 1.827 176.599 174.700 0.120 0.000 1.127 117 T CA 1.052 63.230 62.100 0.130 0.000 1.103 117 T CB -0.329 68.614 68.868 0.124 0.000 0.921 117 T HN 0.580 nan 8.240 nan 0.000 0.510 118 S N 0.093 115.867 115.700 0.124 0.000 2.515 118 S HA 0.036 4.506 4.470 -0.000 0.000 0.231 118 S C 0.833 175.486 174.600 0.087 0.000 0.987 118 S CA -0.085 58.176 58.200 0.101 0.000 0.936 118 S CB -0.497 62.772 63.200 0.114 0.000 0.766 118 S HN 0.341 nan 8.310 nan 0.000 0.528 119 Q N 2.067 121.934 119.800 0.111 0.000 2.296 119 Q HA 0.628 4.967 4.340 -0.000 0.000 0.262 119 Q C -0.147 175.885 176.000 0.054 0.000 0.981 119 Q CA 0.079 55.940 55.803 0.097 0.000 0.905 119 Q CB 1.006 29.851 28.738 0.178 0.000 1.186 119 Q HN 0.488 nan 8.270 nan 0.000 0.399 120 A N 2.838 125.669 122.820 0.017 0.000 2.563 120 A HA 0.348 4.668 4.320 -0.000 0.000 0.256 120 A C 1.471 179.032 177.584 -0.038 0.000 1.056 120 A CA 0.901 52.935 52.037 -0.006 0.000 0.775 120 A CB -0.990 18.001 19.000 -0.014 0.000 0.973 120 A HN 1.092 nan 8.150 nan 0.000 0.516 121 G N 2.064 110.852 108.800 -0.020 0.000 2.623 121 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.241 121 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.241 121 G C 1.520 176.376 174.900 -0.074 0.000 1.114 121 G CA 1.591 46.671 45.100 -0.033 0.000 0.682 121 G HN 2.003 nan 8.290 nan 0.000 0.524 122 A N -0.614 122.089 122.820 -0.195 0.000 1.854 122 A HA 0.484 4.804 4.320 -0.000 0.000 0.214 122 A C 1.954 179.328 177.584 -0.350 0.000 1.192 122 A CA 2.197 53.996 52.037 -0.396 0.000 0.611 122 A CB -0.310 18.224 19.000 -0.778 0.000 0.832 122 A HN 0.716 nan 8.150 nan 0.000 0.442 123 F N -0.220 119.660 119.950 -0.116 0.000 2.678 123 F HA 0.263 4.790 4.527 -0.000 0.000 0.305 123 F C 2.305 178.079 175.800 -0.044 0.000 1.090 123 F CA -0.469 57.336 58.000 -0.325 0.000 1.272 123 F CB -0.842 37.873 39.000 -0.474 0.000 1.060 123 F HN 0.239 nan 8.300 nan 0.000 0.576 124 G N -0.399 108.509 108.800 0.179 0.000 2.596 124 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.223 124 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.223 124 G C 0.700 175.728 174.900 0.212 0.000 1.120 124 G CA 1.480 46.678 45.100 0.164 0.000 0.752 124 G HN 0.250 nan 8.290 nan 0.000 0.596 125 D N -0.933 119.652 120.400 0.310 0.000 2.551 125 D HA 0.413 5.053 4.640 -0.000 0.000 0.294 125 D C -1.246 175.263 176.300 0.349 0.000 1.201 125 D CA -0.620 53.536 54.000 0.260 0.000 0.941 125 D CB 0.031 40.923 40.800 0.154 0.000 0.995 125 D HN 0.105 nan 8.370 nan 0.000 0.502 126 Y N -0.300 120.053 120.300 0.088 0.000 2.602 126 Y HA 0.547 5.097 4.550 -0.000 0.000 0.342 126 Y C 0.250 176.177 175.900 0.045 0.000 1.029 126 Y CA -0.889 57.255 58.100 0.074 0.000 1.080 126 Y CB 1.767 40.276 38.460 0.081 0.000 1.284 126 Y HN -0.120 nan 8.280 nan 0.000 0.485 127 V N 0.753 120.747 119.914 0.133 0.000 3.113 127 V HA 0.778 4.898 4.120 -0.000 0.000 0.316 127 V C -1.123 175.029 176.094 0.098 0.000 1.125 127 V CA -1.199 61.151 62.300 0.084 0.000 1.026 127 V CB 2.030 33.869 31.823 0.026 0.000 1.080 127 V HN 0.416 nan 8.190 nan 0.000 0.444 128 V N 0.052 120.007 119.914 0.068 0.000 2.501 128 V HA 0.496 4.616 4.120 -0.000 0.000 0.277 128 V C -0.196 175.927 176.094 0.049 0.000 1.004 128 V CA -0.434 61.906 62.300 0.067 0.000 0.862 128 V CB 0.901 32.760 31.823 0.059 0.000 1.035 128 V HN 1.016 nan 8.190 nan 0.000 0.448 129 T N 1.090 115.683 114.554 0.065 0.000 2.829 129 T HA 0.676 5.026 4.350 -0.000 0.000 0.282 129 T C -0.065 174.685 174.700 0.084 0.000 0.990 129 T CA -0.823 61.309 62.100 0.054 0.000 1.028 129 T CB 1.636 70.528 68.868 0.041 0.000 0.951 129 T HN 0.879 nan 8.240 nan 0.000 0.460 130 R N 1.931 122.461 120.500 0.051 0.000 2.216 130 R HA 0.231 4.571 4.340 -0.000 0.000 0.332 130 R C -0.421 175.926 176.300 0.078 0.000 1.056 130 R CA -0.519 55.611 56.100 0.049 0.000 0.901 130 R CB 0.356 30.661 30.300 0.009 0.000 1.039 130 R HN 0.621 nan 8.270 nan 0.000 0.456 131 D N 4.444 124.931 120.400 0.144 0.000 2.357 131 D HA -0.035 4.605 4.640 -0.000 0.000 0.265 131 D C -0.509 175.841 176.300 0.082 0.000 1.334 131 D CA 0.182 54.278 54.000 0.161 0.000 0.984 131 D CB 1.045 42.049 40.800 0.339 0.000 1.077 131 D HN 0.436 nan 8.370 nan 0.000 0.514 132 V N 4.857 124.801 119.914 0.049 0.000 2.966 132 V HA 0.065 4.185 4.120 -0.000 0.000 0.378 132 V C -0.351 175.757 176.094 0.024 0.000 1.279 132 V CA -0.433 61.884 62.300 0.028 0.000 1.439 132 V CB 0.101 31.932 31.823 0.013 0.000 1.451 132 V HN 0.374 nan 8.190 nan 0.000 0.570 133 D N 1.506 121.926 120.400 0.033 0.000 2.277 133 D HA 0.392 5.032 4.640 -0.000 0.000 0.249 133 D C 1.165 177.478 176.300 0.022 0.000 1.134 133 D CA 0.547 54.562 54.000 0.025 0.000 0.863 133 D CB 2.256 43.073 40.800 0.029 0.000 1.143 133 D HN 0.365 nan 8.370 nan 0.000 0.458 134 A N 3.975 126.804 122.820 0.015 0.000 1.948 134 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 134 A C 1.836 179.429 177.584 0.015 0.000 1.177 134 A CA 1.300 53.345 52.037 0.013 0.000 0.636 134 A CB -0.184 18.821 19.000 0.009 0.000 0.815 134 A HN 0.545 nan 8.150 nan 0.000 0.449 135 E N 0.864 121.073 120.200 0.016 0.000 2.058 135 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 135 E C 0.420 177.033 176.600 0.021 0.000 0.997 135 E CA 1.494 57.904 56.400 0.017 0.000 0.801 135 E CB -0.438 29.271 29.700 0.016 0.000 0.746 135 E HN 0.874 nan 8.360 nan 0.000 0.450 136 D N -0.350 120.067 120.400 0.028 0.000 2.706 136 D HA 0.089 4.728 4.640 -0.000 0.000 0.236 136 D C 1.348 177.664 176.300 0.027 0.000 1.231 136 D CA 0.020 54.039 54.000 0.032 0.000 0.828 136 D CB 0.181 41.010 40.800 0.048 0.000 1.015 136 D HN 0.160 nan 8.370 nan 0.000 0.484 137 L N -0.049 121.187 121.223 0.021 0.000 2.664 137 L HA 0.068 4.408 4.340 -0.000 0.000 0.198 137 L C 1.943 178.822 176.870 0.015 0.000 1.057 137 L CA 0.261 55.111 54.840 0.018 0.000 0.871 137 L CB -0.071 41.999 42.059 0.017 0.000 1.364 137 L HN 0.015 nan 8.230 nan 0.000 0.483 138 N N 0.908 119.616 118.700 0.014 0.000 2.588 138 N HA -0.132 4.608 4.740 -0.000 0.000 0.190 138 N C 1.347 176.864 175.510 0.012 0.000 1.094 138 N CA 0.997 54.055 53.050 0.012 0.000 0.921 138 N CB 0.137 38.630 38.487 0.011 0.000 0.959 138 N HN 0.281 nan 8.380 nan 0.000 0.448 139 A N 0.589 123.417 122.820 0.014 0.000 2.035 139 A HA 0.211 4.531 4.320 -0.000 0.000 0.208 139 A C 0.916 178.508 177.584 0.013 0.000 1.206 139 A CA 0.282 52.327 52.037 0.013 0.000 0.773 139 A CB 0.008 19.016 19.000 0.014 0.000 0.878 139 A HN 0.248 nan 8.150 nan 0.000 0.469 140 V N -2.174 117.749 119.914 0.014 0.000 2.532 140 V HA 0.600 4.720 4.120 -0.000 0.000 0.295 140 V C -3.020 173.084 176.094 0.016 0.000 1.041 140 V CA -2.833 59.476 62.300 0.015 0.000 0.926 140 V CB 0.735 32.566 31.823 0.014 0.000 0.992 140 V HN 0.097 nan 8.190 nan 0.000 0.457 141 P HA 0.093 nan 4.420 nan 0.000 0.264 141 P C 0.595 177.908 177.300 0.022 0.000 1.179 141 P CA 0.103 63.215 63.100 0.020 0.000 0.763 141 P CB 0.422 32.135 31.700 0.023 0.000 0.806 142 R N 2.741 123.253 120.500 0.020 0.000 2.119 142 R HA -0.206 4.134 4.340 -0.000 0.000 0.246 142 R C 1.452 177.765 176.300 0.021 0.000 1.146 142 R CA 1.945 58.056 56.100 0.020 0.000 0.962 142 R CB -0.486 29.825 30.300 0.018 0.000 0.863 142 R HN 0.456 nan 8.270 nan 0.000 0.442 143 Q N -0.371 119.444 119.800 0.025 0.000 2.320 143 Q HA 0.136 4.475 4.340 -0.000 0.000 0.201 143 Q C -0.301 175.734 176.000 0.058 0.000 0.910 143 Q CA 0.344 56.165 55.803 0.030 0.000 0.946 143 Q CB 0.706 29.460 28.738 0.026 0.000 1.062 143 Q HN 0.148 nan 8.270 nan 0.000 0.503 144 T N 2.145 116.730 114.554 0.052 0.000 2.771 144 T HA 0.390 4.740 4.350 -0.000 0.000 0.291 144 T C 0.039 174.767 174.700 0.047 0.000 0.954 144 T CA -0.241 61.898 62.100 0.066 0.000 1.045 144 T CB 0.854 69.748 68.868 0.044 0.000 0.917 144 T HN -0.047 nan 8.240 nan 0.000 0.484 145 I N 4.408 125.016 120.570 0.063 0.000 2.406 145 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 145 I C -0.117 175.998 176.117 -0.003 0.000 0.999 145 I CA -1.045 60.270 61.300 0.024 0.000 1.124 145 I CB 1.498 39.500 38.000 0.003 0.000 1.289 145 I HN 0.586 nan 8.210 nan 0.000 0.441 146 I N 6.866 127.413 120.570 -0.037 0.000 2.355 146 I HA 0.430 4.600 4.170 -0.000 0.000 0.288 146 I C -0.054 175.979 176.117 -0.139 0.000 0.999 146 I CA -0.104 61.131 61.300 -0.109 0.000 1.163 146 I CB 1.321 39.269 38.000 -0.086 0.000 1.316 146 I HN 0.425 nan 8.210 nan 0.000 0.454 147 M N 5.218 124.668 119.600 -0.251 0.000 2.761 147 M HA 0.551 5.031 4.480 -0.000 0.000 0.305 147 M C -1.526 174.541 176.300 -0.389 0.000 1.235 147 M CA -0.633 54.549 55.300 -0.197 0.000 0.850 147 M CB 2.374 34.892 32.600 -0.137 0.000 1.744 147 M HN 0.252 nan 8.290 nan 0.000 0.480 148 Y N 0.566 120.845 120.300 -0.035 0.000 2.442 148 Y HA 0.602 5.152 4.550 -0.000 0.000 0.344 148 Y C -0.834 175.068 175.900 0.004 0.000 0.976 148 Y CA -0.695 57.392 58.100 -0.021 0.000 1.040 148 Y CB 2.155 40.608 38.460 -0.010 0.000 1.228 148 Y HN 0.536 nan 8.280 nan 0.000 0.451 149 M N 3.867 123.578 119.600 0.184 0.000 2.149 149 M HA 0.560 5.040 4.480 -0.000 0.000 0.342 149 M C -0.614 175.872 176.300 0.310 0.000 1.068 149 M CA 0.108 55.544 55.300 0.227 0.000 0.991 149 M CB 0.955 33.624 32.600 0.115 0.000 1.596 149 M HN 0.826 nan 8.290 nan 0.000 0.439 150 R N 1.878 122.457 120.500 0.132 0.000 3.444 150 R HA 0.842 5.182 4.340 -0.000 0.000 0.255 150 R C -0.874 175.123 176.300 -0.505 0.000 1.246 150 R CA -0.645 55.366 56.100 -0.147 0.000 0.990 150 R CB 1.160 31.429 30.300 -0.052 0.000 1.503 150 R HN 0.462 nan 8.270 nan 0.000 0.449 151 V N 0.000 119.719 119.914 -0.325 0.000 2.409 151 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 151 V CA 0.000 62.126 62.300 -0.290 0.000 1.235 151 V CB 0.000 31.710 31.823 -0.188 0.000 1.184 151 V HN 0.000 nan 8.190 nan 0.000 0.556