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_D 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 3.558 123.954 120.200 0.326 0.000 2.349 5 E HA 0.480 4.830 4.350 -0.000 0.000 0.262 5 E C -0.621 176.034 176.600 0.091 0.000 1.088 5 E CA -0.335 56.142 56.400 0.128 0.000 0.899 5 E CB 2.061 31.785 29.700 0.039 0.000 1.044 5 E HN 0.217 nan 8.360 nan 0.000 0.420 6 K N 0.886 121.313 120.400 0.046 0.000 2.444 6 K HA 0.462 4.781 4.320 -0.000 0.000 0.252 6 K C -0.257 176.343 176.600 -0.000 0.000 0.993 6 K CA -0.729 55.574 56.287 0.026 0.000 0.847 6 K CB 1.919 34.430 32.500 0.019 0.000 1.340 6 K HN 0.250 nan 8.250 nan 0.000 0.446 7 K N 0.359 120.749 120.400 -0.017 0.000 2.007 7 K HA 0.416 4.736 4.320 -0.000 0.000 0.251 7 K C -2.474 174.065 176.600 -0.103 0.000 0.799 7 K CA -1.029 55.230 56.287 -0.048 0.000 0.656 7 K CB -0.083 32.398 32.500 -0.032 0.000 1.646 7 K HN 0.578 nan 8.250 nan 0.000 0.479 8 P HA 0.119 nan 4.420 nan 0.000 0.271 8 P C -0.931 176.073 177.300 -0.493 0.000 1.218 8 P CA 0.185 63.076 63.100 -0.347 0.000 0.780 8 P CB 0.390 31.815 31.700 -0.457 0.000 0.901 9 D N 0.797 120.904 120.400 -0.488 0.000 2.252 9 D HA 0.201 4.841 4.640 -0.000 0.000 0.245 9 D C -0.834 175.188 176.300 -0.463 0.000 1.009 9 D CA -0.656 53.124 54.000 -0.367 0.000 0.870 9 D CB 1.042 41.754 40.800 -0.146 0.000 1.251 9 D HN 0.145 nan 8.370 nan 0.000 0.460 10 F N 0.689 120.683 119.950 0.073 0.000 2.746 10 F HA 0.110 4.637 4.527 -0.000 0.000 0.320 10 F C 2.295 178.200 175.800 0.175 0.000 1.097 10 F CA -0.201 57.873 58.000 0.125 0.000 1.195 10 F CB 0.391 39.474 39.000 0.138 0.000 1.056 10 F HN 0.502 nan 8.300 nan 0.000 0.562 11 T N -0.309 114.383 114.554 0.231 0.000 2.812 11 T HA -0.097 4.253 4.350 -0.000 0.000 0.264 11 T C 2.166 176.923 174.700 0.095 0.000 1.042 11 T CA 1.246 63.432 62.100 0.143 0.000 1.140 11 T CB -0.172 68.739 68.868 0.072 0.000 0.870 11 T HN 0.313 nan 8.240 nan 0.000 0.445 12 L N -0.340 120.937 121.223 0.089 0.000 2.046 12 L HA 0.048 4.388 4.340 -0.000 0.000 0.208 12 L C 2.319 179.231 176.870 0.069 0.000 1.077 12 L CA 1.791 56.657 54.840 0.042 0.000 0.747 12 L CB -0.560 41.518 42.059 0.031 0.000 0.896 12 L HN 0.371 nan 8.230 nan 0.000 0.432 13 F N 0.650 120.619 119.950 0.032 0.000 2.065 13 F HA -0.311 4.216 4.527 -0.000 0.000 0.298 13 F C 2.161 177.956 175.800 -0.007 0.000 1.112 13 F CA 1.883 59.909 58.000 0.043 0.000 1.212 13 F CB -0.357 38.730 39.000 0.144 0.000 0.975 13 F HN -0.054 nan 8.300 nan 0.000 0.476 14 L N -0.229 120.962 121.223 -0.053 0.000 2.141 14 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 14 L C 2.515 179.178 176.870 -0.346 0.000 1.094 14 L CA 1.257 55.951 54.840 -0.244 0.000 0.763 14 L CB -0.816 41.232 42.059 -0.019 0.000 0.908 14 L HN 0.282 nan 8.230 nan 0.000 0.437 15 Q N -0.362 119.312 119.800 -0.210 0.000 2.061 15 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 15 Q C 2.275 178.132 176.000 -0.238 0.000 0.984 15 Q CA 2.362 58.045 55.803 -0.199 0.000 0.846 15 Q CB -0.252 28.398 28.738 -0.147 0.000 0.902 15 Q HN 0.641 nan 8.270 nan 0.000 0.421 16 T N -0.612 113.782 114.554 -0.266 0.000 2.942 16 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 16 T C 1.786 176.328 174.700 -0.264 0.000 1.062 16 T CA 0.637 62.590 62.100 -0.245 0.000 1.139 16 T CB -0.232 68.514 68.868 -0.203 0.000 0.883 16 T HN 0.092 nan 8.240 nan 0.000 0.468 17 L N 2.806 123.740 121.223 -0.482 0.000 1.976 17 L HA -0.054 4.286 4.340 -0.000 0.000 0.209 17 L C 2.786 179.387 176.870 -0.449 0.000 1.071 17 L CA 2.357 56.894 54.840 -0.505 0.000 0.746 17 L CB -1.152 40.454 42.059 -0.754 0.000 0.890 17 L HN 0.485 nan 8.230 nan 0.000 0.432 18 S N -1.293 113.910 115.700 -0.829 0.000 2.368 18 S HA -0.328 4.142 4.470 -0.000 0.000 0.226 18 S C 1.841 176.142 174.600 -0.497 0.000 1.044 18 S CA 1.713 59.086 58.200 -1.379 0.000 1.062 18 S CB -1.725 60.320 63.200 -1.925 0.000 0.931 18 S HN 0.600 nan 8.310 nan 0.000 0.440 19 W N 2.001 123.024 121.300 -0.461 0.000 2.332 19 W HA -0.021 4.639 4.660 -0.000 0.000 0.321 19 W C 2.914 179.344 176.519 -0.148 0.000 1.219 19 W CA 1.677 58.878 57.345 -0.240 0.000 1.277 19 W CB -0.886 28.453 29.460 -0.202 0.000 1.161 19 W HN 0.367 nan 8.180 nan 0.000 0.476 20 E N 0.290 120.562 120.200 0.120 0.000 2.049 20 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 20 E C 1.962 178.583 176.600 0.036 0.000 1.007 20 E CA 2.173 58.610 56.400 0.062 0.000 0.809 20 E CB -0.782 28.921 29.700 0.006 0.000 0.749 20 E HN 0.281 nan 8.360 nan 0.000 0.450 21 I N 0.626 121.214 120.570 0.030 0.000 2.127 21 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 21 I C 1.791 177.963 176.117 0.092 0.000 1.075 21 I CA 1.713 63.072 61.300 0.097 0.000 1.334 21 I CB -0.369 37.771 38.000 0.234 0.000 1.040 21 I HN 0.128 nan 8.210 nan 0.000 0.405 22 D N 0.438 120.887 120.400 0.081 0.000 2.178 22 D HA -0.211 4.429 4.640 -0.000 0.000 0.201 22 D C 1.771 178.047 176.300 -0.040 0.000 0.980 22 D CA 1.185 55.205 54.000 0.034 0.000 0.842 22 D CB -0.340 40.438 40.800 -0.037 0.000 0.948 22 D HN 0.264 nan 8.370 nan 0.000 0.472 23 D N -0.296 120.070 120.400 -0.057 0.000 2.178 23 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 23 D C 1.692 177.985 176.300 -0.012 0.000 0.974 23 D CA 0.924 54.894 54.000 -0.050 0.000 0.841 23 D CB 0.192 40.986 40.800 -0.009 0.000 0.953 23 D HN 0.239 nan 8.370 nan 0.000 0.478 24 Q N -0.873 118.932 119.800 0.009 0.000 2.349 24 Q HA 0.055 4.395 4.340 -0.000 0.000 0.209 24 Q C 2.158 178.167 176.000 0.015 0.000 0.920 24 Q CA 0.770 56.583 55.803 0.016 0.000 0.901 24 Q CB 0.985 29.739 28.738 0.026 0.000 1.021 24 Q HN 0.334 nan 8.270 nan 0.000 0.519 25 V N -3.770 116.158 119.914 0.022 0.000 2.922 25 V HA 0.497 4.617 4.120 -0.000 0.000 0.242 25 V C 0.829 176.928 176.094 0.007 0.000 1.094 25 V CA 0.716 63.027 62.300 0.018 0.000 1.106 25 V CB 0.181 32.022 31.823 0.030 0.000 0.799 25 V HN 0.310 nan 8.190 nan 0.000 0.474 26 G N 0.300 109.104 108.800 0.006 0.000 2.541 26 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.686 26 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.686 26 G C -0.167 174.730 174.900 -0.005 0.000 1.286 26 G CA -0.290 44.806 45.100 -0.007 0.000 0.894 26 G HN 0.252 nan 8.290 nan 0.000 0.575 27 I N 0.435 120.994 120.570 -0.017 0.000 2.286 27 I HA -0.019 4.151 4.170 -0.000 0.000 0.245 27 I C 2.573 178.664 176.117 -0.043 0.000 1.104 27 I CA 1.842 63.126 61.300 -0.027 0.000 1.397 27 I CB -1.261 36.721 38.000 -0.030 0.000 1.072 27 I HN 0.622 nan 8.210 nan 0.000 0.417 28 E N 0.952 121.131 120.200 -0.036 0.000 2.072 28 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 28 E C 2.543 179.116 176.600 -0.044 0.000 0.985 28 E CA 0.891 57.267 56.400 -0.040 0.000 0.801 28 E CB -0.390 29.291 29.700 -0.031 0.000 0.750 28 E HN 0.285 nan 8.360 nan 0.000 0.452 29 V N 1.590 121.485 119.914 -0.033 0.000 2.453 29 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 29 V C 2.613 178.683 176.094 -0.041 0.000 1.048 29 V CA 1.522 63.805 62.300 -0.029 0.000 1.049 29 V CB -0.462 31.353 31.823 -0.013 0.000 0.672 29 V HN 0.190 nan 8.190 nan 0.000 0.457 30 R N 0.363 120.837 120.500 -0.042 0.000 2.096 30 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 30 R C 2.090 178.285 176.300 -0.175 0.000 1.127 30 R CA 1.963 58.021 56.100 -0.071 0.000 0.968 30 R CB -0.209 30.075 30.300 -0.027 0.000 0.861 30 R HN 0.505 nan 8.270 nan 0.000 0.440 31 N N 0.947 119.552 118.700 -0.157 0.000 2.171 31 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 31 N C 1.567 176.994 175.510 -0.138 0.000 1.021 31 N CA 1.764 54.707 53.050 -0.179 0.000 0.854 31 N CB -0.226 38.181 38.487 -0.134 0.000 0.994 31 N HN 0.522 nan 8.380 nan 0.000 0.426 32 E N 0.605 120.748 120.200 -0.095 0.000 2.077 32 E HA -0.163 4.186 4.350 -0.000 0.000 0.193 32 E C 1.904 178.457 176.600 -0.079 0.000 0.989 32 E CA 0.773 57.128 56.400 -0.074 0.000 0.800 32 E CB -0.548 29.122 29.700 -0.051 0.000 0.746 32 E HN 0.144 nan 8.360 nan 0.000 0.452 33 L N 0.836 122.012 121.223 -0.079 0.000 2.013 33 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 33 L C 2.192 179.001 176.870 -0.102 0.000 1.073 33 L CA 1.615 56.413 54.840 -0.071 0.000 0.753 33 L CB -0.481 41.548 42.059 -0.051 0.000 0.890 33 L HN 0.170 nan 8.230 nan 0.000 0.432 34 L N -0.647 120.475 121.223 -0.169 0.000 2.217 34 L HA -0.082 4.258 4.340 -0.000 0.000 0.211 34 L C 2.695 179.475 176.870 -0.150 0.000 1.107 34 L CA 1.422 56.135 54.840 -0.211 0.000 0.783 34 L CB -0.970 40.857 42.059 -0.388 0.000 0.919 34 L HN 0.297 nan 8.230 nan 0.000 0.442 35 R N -0.751 119.673 120.500 -0.127 0.000 2.075 35 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 35 R C 2.064 178.307 176.300 -0.095 0.000 1.126 35 R CA 0.957 56.995 56.100 -0.102 0.000 0.963 35 R CB -0.148 30.104 30.300 -0.081 0.000 0.858 35 R HN 0.354 nan 8.270 nan 0.000 0.435 36 E N 0.406 120.557 120.200 -0.081 0.000 2.058 36 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 36 E C 2.156 178.711 176.600 -0.076 0.000 0.997 36 E CA 1.327 57.687 56.400 -0.068 0.000 0.801 36 E CB -0.228 29.442 29.700 -0.050 0.000 0.746 36 E HN 0.137 nan 8.360 nan 0.000 0.450 37 V N 1.080 120.950 119.914 -0.074 0.000 2.407 37 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 37 V C 2.438 178.463 176.094 -0.115 0.000 1.055 37 V CA 1.917 64.175 62.300 -0.070 0.000 1.049 37 V CB -1.138 30.663 31.823 -0.037 0.000 0.662 37 V HN 0.336 nan 8.190 nan 0.000 0.455 38 G N -0.312 108.406 108.800 -0.137 0.000 2.491 38 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.218 38 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.218 38 G C 1.710 176.457 174.900 -0.255 0.000 1.180 38 G CA 1.146 46.117 45.100 -0.215 0.000 0.774 38 G HN 0.427 nan 8.290 nan 0.000 0.562 39 R N 0.232 120.623 120.500 -0.181 0.000 2.083 39 R HA -0.061 4.279 4.340 -0.000 0.000 0.237 39 R C 2.818 179.033 176.300 -0.140 0.000 1.137 39 R CA 1.699 57.705 56.100 -0.157 0.000 0.951 39 R CB -0.812 29.432 30.300 -0.095 0.000 0.851 39 R HN 0.337 nan 8.270 nan 0.000 0.434 40 G N 0.836 109.568 108.800 -0.114 0.000 2.491 40 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 40 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 40 G C 1.441 176.279 174.900 -0.103 0.000 1.180 40 G CA 1.271 46.319 45.100 -0.087 0.000 0.774 40 G HN 0.285 nan 8.290 nan 0.000 0.562 41 M N 0.724 120.230 119.600 -0.155 0.000 2.106 41 M HA -0.039 4.441 4.480 -0.000 0.000 0.259 41 M C 2.807 179.019 176.300 -0.146 0.000 1.068 41 M CA 1.493 56.686 55.300 -0.179 0.000 1.100 41 M CB -0.538 31.881 32.600 -0.302 0.000 1.351 41 M HN 0.286 nan 8.290 nan 0.000 0.404 42 G N -0.366 108.294 108.800 -0.233 0.000 2.470 42 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 42 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 42 G C 1.589 176.506 174.900 0.029 0.000 1.121 42 G CA 1.484 46.475 45.100 -0.182 0.000 0.766 42 G HN 0.567 nan 8.290 nan 0.000 0.553 43 T N -1.688 112.859 114.554 -0.012 0.000 3.009 43 T HA 0.086 4.436 4.350 -0.000 0.000 0.258 43 T C 2.326 177.042 174.700 0.025 0.000 1.063 43 T CA 0.345 62.456 62.100 0.018 0.000 1.139 43 T CB -0.036 68.831 68.868 -0.002 0.000 0.890 43 T HN 0.148 nan 8.240 nan 0.000 0.471 44 R N 1.716 122.222 120.500 0.009 0.000 2.062 44 R HA 0.233 4.573 4.340 -0.000 0.000 0.231 44 R C 1.402 177.722 176.300 0.034 0.000 1.136 44 R CA 0.945 57.051 56.100 0.010 0.000 0.948 44 R CB -0.734 29.558 30.300 -0.014 0.000 0.845 44 R HN 0.651 nan 8.270 nan 0.000 0.430 45 I N -0.910 119.704 120.570 0.074 0.000 2.465 45 I HA 0.523 4.692 4.170 -0.000 0.000 0.291 45 I C -0.327 175.907 176.117 0.196 0.000 1.014 45 I CA -0.989 60.369 61.300 0.096 0.000 1.093 45 I CB 2.078 40.123 38.000 0.075 0.000 1.267 45 I HN -0.093 nan 8.210 nan 0.000 0.431 46 M N 5.213 124.842 119.600 0.047 0.000 2.578 46 M HA 0.722 5.202 4.480 -0.000 0.000 0.276 46 M C -3.046 173.139 176.300 -0.192 0.000 1.245 46 M CA -1.469 53.803 55.300 -0.047 0.000 0.871 46 M CB 2.065 34.712 32.600 0.077 0.000 1.722 46 M HN 0.321 nan 8.290 nan 0.000 0.473 47 P HA 0.585 nan 4.420 nan 0.000 0.277 47 P C -2.772 174.454 177.300 -0.124 0.000 1.271 47 P CA -0.782 62.169 63.100 -0.249 0.000 0.795 47 P CB -0.399 31.113 31.700 -0.314 0.000 1.101 48 P HA 0.339 nan 4.420 nan 0.000 0.277 48 P C -2.556 174.719 177.300 -0.042 0.000 1.271 48 P CA -2.054 61.013 63.100 -0.056 0.000 0.795 48 P CB -1.481 30.189 31.700 -0.050 0.000 1.101 49 P HA 0.118 nan 4.420 nan 0.000 0.268 49 P C -0.407 176.881 177.300 -0.021 0.000 1.282 49 P CA 0.041 63.130 63.100 -0.018 0.000 0.880 49 P CB -0.547 31.143 31.700 -0.017 0.000 0.971 50 C N 3.840 123.131 119.300 -0.014 0.000 2.536 50 C HA 0.078 4.538 4.460 -0.000 0.000 0.396 50 C C 2.150 177.132 174.990 -0.013 0.000 1.279 50 C CA -0.181 58.830 59.018 -0.012 0.000 2.148 50 C CB 0.466 28.206 27.740 -0.000 0.000 2.584 50 C HN 0.604 nan 8.230 nan 0.000 0.579 51 Q N 1.839 121.629 119.800 -0.015 0.000 2.250 51 Q HA 0.039 4.379 4.340 -0.000 0.000 0.200 51 Q C 0.615 176.604 176.000 -0.017 0.000 0.941 51 Q CA 0.877 56.666 55.803 -0.023 0.000 0.872 51 Q CB -0.358 28.366 28.738 -0.022 0.000 0.965 51 Q HN 0.820 nan 8.270 nan 0.000 0.480 52 T N -2.715 111.840 114.554 0.001 0.000 2.907 52 T HA 0.459 4.809 4.350 -0.000 0.000 0.292 52 T C 1.168 175.897 174.700 0.048 0.000 1.043 52 T CA -0.351 61.760 62.100 0.017 0.000 1.003 52 T CB 1.927 70.803 68.868 0.012 0.000 1.084 52 T HN -0.131 nan 8.240 nan 0.000 0.483 53 V N 0.677 120.638 119.914 0.079 0.000 2.392 53 V HA -0.144 3.975 4.120 -0.000 0.000 0.249 53 V C 2.365 178.492 176.094 0.056 0.000 1.059 53 V CA 2.302 64.666 62.300 0.106 0.000 1.051 53 V CB -1.304 30.591 31.823 0.120 0.000 0.658 53 V HN 1.068 nan 8.190 nan 0.000 0.455 54 D N 0.555 120.977 120.400 0.037 0.000 2.087 54 D HA -0.207 4.433 4.640 -0.000 0.000 0.192 54 D C 2.161 178.467 176.300 0.011 0.000 0.993 54 D CA 1.790 55.802 54.000 0.019 0.000 0.828 54 D CB -0.183 40.625 40.800 0.013 0.000 0.968 54 D HN 0.430 nan 8.370 nan 0.000 0.448 55 K N -0.430 119.975 120.400 0.008 0.000 2.044 55 K HA -0.174 4.146 4.320 -0.000 0.000 0.210 55 K C 2.158 178.753 176.600 -0.009 0.000 1.049 55 K CA 1.051 57.335 56.287 -0.004 0.000 0.927 55 K CB -0.393 32.103 32.500 -0.007 0.000 0.713 55 K HN 0.173 nan 8.250 nan 0.000 0.443 56 L N 1.976 123.205 121.223 0.010 0.000 2.043 56 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 56 L C 2.541 179.407 176.870 -0.007 0.000 1.075 56 L CA 1.749 56.594 54.840 0.008 0.000 0.752 56 L CB -0.580 41.517 42.059 0.063 0.000 0.891 56 L HN 0.250 nan 8.230 nan 0.000 0.432 57 Q N -0.470 119.335 119.800 0.008 0.000 2.014 57 Q HA -0.263 4.077 4.340 -0.000 0.000 0.207 57 Q C 2.310 178.301 176.000 -0.015 0.000 0.993 57 Q CA 2.788 58.595 55.803 0.008 0.000 0.850 57 Q CB -0.307 28.436 28.738 0.008 0.000 0.916 57 Q HN 0.626 nan 8.270 nan 0.000 0.417 58 I N 1.166 121.723 120.570 -0.022 0.000 2.113 58 I HA -0.347 3.823 4.170 -0.000 0.000 0.242 58 I C 2.371 178.449 176.117 -0.065 0.000 1.064 58 I CA 1.544 62.823 61.300 -0.034 0.000 1.320 58 I CB -0.402 37.581 38.000 -0.029 0.000 1.028 58 I HN 0.271 nan 8.210 nan 0.000 0.406 59 E N 0.502 120.650 120.200 -0.086 0.000 2.160 59 E HA -0.180 4.170 4.350 -0.000 0.000 0.195 59 E C 2.329 178.785 176.600 -0.240 0.000 0.991 59 E CA 1.179 57.493 56.400 -0.144 0.000 0.810 59 E CB -0.271 29.341 29.700 -0.145 0.000 0.742 59 E HN 0.556 nan 8.360 nan 0.000 0.466 60 L N 0.994 122.084 121.223 -0.222 0.000 2.072 60 L HA -0.106 4.234 4.340 -0.000 0.000 0.205 60 L C 2.134 178.906 176.870 -0.164 0.000 1.079 60 L CA 0.768 55.416 54.840 -0.320 0.000 0.752 60 L CB -0.476 41.531 42.059 -0.087 0.000 0.906 60 L HN 0.096 nan 8.230 nan 0.000 0.436 61 N N 0.504 119.172 118.700 -0.055 0.000 2.166 61 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 61 N C 1.897 177.392 175.510 -0.026 0.000 1.019 61 N CA 1.427 54.471 53.050 -0.009 0.000 0.856 61 N CB -0.071 38.414 38.487 -0.002 0.000 0.993 61 N HN 0.298 nan 8.380 nan 0.000 0.426 62 A N 1.589 124.370 122.820 -0.065 0.000 1.873 62 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 62 A C 2.175 179.719 177.584 -0.066 0.000 1.193 62 A CA 1.198 53.197 52.037 -0.063 0.000 0.629 62 A CB -0.651 18.298 19.000 -0.084 0.000 0.826 62 A HN 0.101 nan 8.150 nan 0.000 0.447 63 L N -0.465 120.674 121.223 -0.140 0.000 2.046 63 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 63 L C 2.521 179.397 176.870 0.010 0.000 1.077 63 L CA 1.413 56.178 54.840 -0.125 0.000 0.747 63 L CB -1.116 40.728 42.059 -0.359 0.000 0.896 63 L HN 0.377 nan 8.230 nan 0.000 0.432 64 L N -1.063 120.199 121.223 0.064 0.000 2.131 64 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 64 L C 2.570 179.526 176.870 0.143 0.000 1.092 64 L CA 1.080 56.025 54.840 0.176 0.000 0.759 64 L CB -0.712 41.489 42.059 0.237 0.000 0.903 64 L HN 0.265 nan 8.230 nan 0.000 0.435 65 A N -0.239 122.630 122.820 0.082 0.000 1.969 65 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 65 A C 2.294 179.922 177.584 0.073 0.000 1.169 65 A CA 1.103 53.184 52.037 0.074 0.000 0.635 65 A CB -0.547 18.476 19.000 0.038 0.000 0.810 65 A HN 0.363 nan 8.150 nan 0.000 0.445 66 L N -0.209 121.045 121.223 0.052 0.000 2.042 66 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 66 L C 2.210 179.121 176.870 0.069 0.000 1.076 66 L CA 1.925 56.790 54.840 0.043 0.000 0.749 66 L CB -0.169 41.900 42.059 0.016 0.000 0.893 66 L HN 0.703 nan 8.230 nan 0.000 0.432 67 I N -5.143 115.480 120.570 0.089 0.000 4.018 67 I HA 0.364 4.534 4.170 -0.000 0.000 0.337 67 I C 1.267 177.569 176.117 0.307 0.000 1.327 67 I CA 0.494 61.879 61.300 0.141 0.000 1.100 67 I CB 0.098 38.090 38.000 -0.013 0.000 1.025 67 I HN 0.195 nan 8.210 nan 0.000 0.396 68 G N 1.296 110.253 108.800 0.262 0.000 2.203 68 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.263 68 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.263 68 G C -0.188 174.956 174.900 0.407 0.000 1.012 68 G CA 0.224 45.489 45.100 0.274 0.000 0.749 68 G HN 0.471 nan 8.290 nan 0.000 0.512 69 W N -0.119 121.262 121.300 0.137 0.000 1.992 69 W HA 0.557 5.217 4.660 -0.000 0.000 0.360 69 W C 1.552 178.179 176.519 0.180 0.000 1.369 69 W CA 0.255 57.712 57.345 0.187 0.000 1.403 69 W CB -0.352 29.238 29.460 0.215 0.000 1.215 69 W HN 0.301 nan 8.180 nan 0.000 0.643 70 G N 0.321 109.384 108.800 0.438 0.000 2.519 70 G HA2 0.360 4.320 3.960 -0.000 0.000 0.161 70 G HA3 0.360 4.320 3.960 -0.000 0.000 0.161 70 G C -0.392 174.480 174.900 -0.046 0.000 1.671 70 G CA 1.092 46.256 45.100 0.106 0.000 1.028 70 G HN 0.534 nan 8.290 nan 0.000 0.486 71 T N -4.332 110.076 114.554 -0.243 0.000 2.883 71 T HA 0.593 4.942 4.350 -0.000 0.000 0.296 71 T C -1.217 173.347 174.700 -0.227 0.000 1.117 71 T CA -0.684 61.328 62.100 -0.146 0.000 1.006 71 T CB 1.883 70.715 68.868 -0.061 0.000 1.191 71 T HN 1.041 nan 8.240 nan 0.000 0.508 72 V N 1.321 121.197 119.914 -0.062 0.000 2.841 72 V HA 0.822 4.942 4.120 -0.000 0.000 0.310 72 V C -0.811 175.276 176.094 -0.012 0.000 1.090 72 V CA -0.223 62.068 62.300 -0.016 0.000 0.930 72 V CB 2.332 34.243 31.823 0.147 0.000 1.014 72 V HN 1.453 nan 8.190 nan 0.000 0.425 73 T N 5.297 119.829 114.554 -0.036 0.000 2.786 73 T HA 0.668 5.018 4.350 -0.000 0.000 0.283 73 T C -0.947 173.716 174.700 -0.061 0.000 0.992 73 T CA -0.693 61.385 62.100 -0.036 0.000 0.954 73 T CB 1.068 69.915 68.868 -0.034 0.000 0.934 73 T HN 0.408 nan 8.240 nan 0.000 0.440 74 L N 3.250 124.447 121.223 -0.044 0.000 2.312 74 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 74 L C 0.468 177.313 176.870 -0.041 0.000 1.070 74 L CA -0.127 54.675 54.840 -0.062 0.000 0.805 74 L CB 0.775 42.812 42.059 -0.038 0.000 1.174 74 L HN 0.894 nan 8.230 nan 0.000 0.434 75 E N 3.622 123.791 120.200 -0.052 0.000 2.291 75 E HA 0.213 4.563 4.350 -0.000 0.000 0.276 75 E C -1.688 174.915 176.600 0.004 0.000 0.896 75 E CA -0.710 55.681 56.400 -0.015 0.000 0.774 75 E CB 2.360 32.050 29.700 -0.016 0.000 1.227 75 E HN 0.356 nan 8.360 nan 0.000 0.413 76 L N 5.311 126.561 121.223 0.044 0.000 2.426 76 L HA 0.337 4.677 4.340 -0.000 0.000 0.271 76 L C -0.711 176.208 176.870 0.082 0.000 1.169 76 L CA 0.014 54.905 54.840 0.085 0.000 0.836 76 L CB 0.594 42.721 42.059 0.114 0.000 1.112 76 L HN 0.694 nan 8.230 nan 0.000 0.465 77 L N 4.392 125.679 121.223 0.105 0.000 2.294 77 L HA 0.261 4.601 4.340 -0.000 0.000 0.283 77 L C 1.288 178.214 176.870 0.093 0.000 1.015 77 L CA -0.334 54.565 54.840 0.098 0.000 0.831 77 L CB 1.599 43.729 42.059 0.119 0.000 1.217 77 L HN 0.633 nan 8.230 nan 0.000 0.420 78 S N 0.851 116.594 115.700 0.072 0.000 2.595 78 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 78 S C 1.387 176.020 174.600 0.055 0.000 0.974 78 S CA 0.649 58.886 58.200 0.063 0.000 0.942 78 S CB -0.066 63.163 63.200 0.048 0.000 0.766 78 S HN 0.590 nan 8.310 nan 0.000 0.536 79 E N 1.674 121.906 120.200 0.054 0.000 2.076 79 E HA -0.046 4.304 4.350 -0.000 0.000 0.190 79 E C 0.930 177.556 176.600 0.042 0.000 0.979 79 E CA 1.059 57.483 56.400 0.039 0.000 0.807 79 E CB 0.097 29.813 29.700 0.028 0.000 0.761 79 E HN 0.459 nan 8.360 nan 0.000 0.454 80 D N -1.405 119.031 120.400 0.061 0.000 2.525 80 D HA 0.047 4.687 4.640 -0.000 0.000 0.231 80 D C -0.098 176.272 176.300 0.116 0.000 1.216 80 D CA -0.058 53.980 54.000 0.064 0.000 0.813 80 D CB 0.534 41.354 40.800 0.034 0.000 1.108 80 D HN -0.065 nan 8.370 nan 0.000 0.524 81 Q N 0.595 120.480 119.800 0.141 0.000 2.481 81 Q HA -0.176 4.164 4.340 -0.000 0.000 0.272 81 Q C 0.050 176.237 176.000 0.312 0.000 1.157 81 Q CA 0.678 56.613 55.803 0.221 0.000 0.935 81 Q CB -1.956 26.922 28.738 0.232 0.000 1.338 81 Q HN 0.330 nan 8.270 nan 0.000 0.494 82 S N -0.336 115.487 115.700 0.205 0.000 2.624 82 S HA 0.607 5.077 4.470 -0.000 0.000 0.263 82 S C -0.015 174.703 174.600 0.196 0.000 1.287 82 S CA -0.540 57.773 58.200 0.187 0.000 0.990 82 S CB 0.858 64.130 63.200 0.119 0.000 0.950 82 S HN 0.373 nan 8.310 nan 0.000 0.561 83 L N 3.036 124.357 121.223 0.164 0.000 2.457 83 L HA 0.455 4.795 4.340 -0.000 0.000 0.266 83 L C -0.129 176.693 176.870 -0.080 0.000 0.979 83 L CA -0.489 54.370 54.840 0.031 0.000 0.857 83 L CB 1.288 43.283 42.059 -0.107 0.000 1.213 83 L HN 0.746 nan 8.230 nan 0.000 0.418 84 R N 4.781 125.182 120.500 -0.165 0.000 2.389 84 R HA 0.490 4.829 4.340 -0.000 0.000 0.295 84 R C -1.059 175.017 176.300 -0.373 0.000 1.075 84 R CA -0.181 55.618 56.100 -0.502 0.000 1.005 84 R CB 0.680 30.759 30.300 -0.369 0.000 0.987 84 R HN 0.562 nan 8.270 nan 0.000 0.452 85 I N 5.019 125.317 120.570 -0.454 0.000 2.382 85 I HA 0.221 4.391 4.170 -0.000 0.000 0.286 85 I C -0.703 175.239 176.117 -0.292 0.000 1.002 85 I CA -0.920 60.167 61.300 -0.355 0.000 1.135 85 I CB 2.097 39.827 38.000 -0.449 0.000 1.288 85 I HN 0.272 nan 8.210 nan 0.000 0.448 86 V N 5.746 125.546 119.914 -0.189 0.000 2.334 86 V HA 0.260 4.380 4.120 -0.000 0.000 0.281 86 V C -0.502 175.580 176.094 -0.021 0.000 1.016 86 V CA -0.604 61.639 62.300 -0.096 0.000 0.832 86 V CB 1.150 32.930 31.823 -0.072 0.000 0.999 86 V HN 0.639 nan 8.190 nan 0.000 0.439 87 H N 3.786 122.821 119.070 -0.059 0.000 2.504 87 H HA 0.524 5.080 4.556 -0.000 0.000 0.322 87 H C -0.217 175.142 175.328 0.053 0.000 1.055 87 H CA -0.429 55.642 56.048 0.037 0.000 1.231 87 H CB 1.044 30.872 29.762 0.110 0.000 1.417 87 H HN 0.699 nan 8.280 nan 0.000 0.472 88 E N 3.666 123.852 120.200 -0.022 0.000 2.214 88 E HA 0.144 4.494 4.350 -0.000 0.000 0.274 88 E C -0.160 176.495 176.600 0.092 0.000 0.977 88 E CA -0.983 55.450 56.400 0.055 0.000 0.827 88 E CB 0.974 30.672 29.700 -0.004 0.000 1.130 88 E HN 0.753 nan 8.360 nan 0.000 0.394 89 N N 1.182 119.966 118.700 0.140 0.000 2.740 89 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 89 N C -0.462 175.178 175.510 0.217 0.000 1.062 89 N CA 0.342 53.471 53.050 0.131 0.000 0.704 89 N CB -1.428 37.105 38.487 0.078 0.000 0.968 89 N HN 0.422 nan 8.380 nan 0.000 0.547 90 L N 0.903 122.293 121.223 0.278 0.000 2.601 90 L HA 0.151 4.491 4.340 -0.000 0.000 0.277 90 L C -1.687 175.151 176.870 -0.053 0.000 1.219 90 L CA -0.241 54.666 54.840 0.111 0.000 0.915 90 L CB 0.055 42.098 42.059 -0.026 0.000 1.160 90 L HN -0.010 nan 8.230 nan 0.000 0.494 91 P HA -0.035 nan 4.420 nan 0.000 0.264 91 P C -1.402 175.787 177.300 -0.185 0.000 1.183 91 P CA 0.242 63.164 63.100 -0.296 0.000 0.763 91 P CB 0.350 31.658 31.700 -0.654 0.000 0.807 92 Q N 2.355 122.100 119.800 -0.093 0.000 2.293 92 Q HA 0.450 4.790 4.340 -0.000 0.000 0.261 92 Q C -0.720 175.263 176.000 -0.027 0.000 0.960 92 Q CA -0.794 54.988 55.803 -0.036 0.000 0.882 92 Q CB 1.113 29.846 28.738 -0.009 0.000 1.275 92 Q HN 0.337 nan 8.270 nan 0.000 0.445 93 V N 1.426 121.338 119.914 -0.003 0.000 2.361 93 V HA 0.726 4.846 4.120 -0.000 0.000 0.252 93 V C 0.221 176.298 176.094 -0.028 0.000 0.986 93 V CA 0.311 62.600 62.300 -0.018 0.000 1.033 93 V CB -0.172 31.637 31.823 -0.023 0.000 1.282 93 V HN 1.009 nan 8.190 nan 0.000 0.514 94 G N 3.161 111.958 108.800 -0.005 0.000 2.632 94 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.224 94 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.224 94 G C 0.535 175.468 174.900 0.056 0.000 1.341 94 G CA 0.252 45.363 45.100 0.017 0.000 0.880 94 G HN 1.906 nan 8.290 nan 0.000 0.566 95 S N -0.195 115.571 115.700 0.110 0.000 2.634 95 S HA 0.635 5.105 4.470 -0.000 0.000 0.221 95 S C 1.091 175.742 174.600 0.084 0.000 0.952 95 S CA 1.237 59.502 58.200 0.108 0.000 0.930 95 S CB 0.222 63.504 63.200 0.136 0.000 0.780 95 S HN 2.177 nan 8.310 nan 0.000 0.498 96 A N 0.973 123.832 122.820 0.064 0.000 2.351 96 A HA 0.738 5.058 4.320 -0.000 0.000 0.257 96 A C 1.032 178.717 177.584 0.169 0.000 1.087 96 A CA 0.169 52.219 52.037 0.022 0.000 0.798 96 A CB -0.454 18.451 19.000 -0.158 0.000 1.033 96 A HN 1.662 nan 8.150 nan 0.000 0.488 97 G N 0.343 109.254 108.800 0.185 0.000 2.603 97 G HA2 0.262 4.222 3.960 -0.000 0.000 0.686 97 G HA3 0.262 4.222 3.960 -0.000 0.000 0.686 97 G C -0.994 173.944 174.900 0.063 0.000 1.286 97 G CA -0.203 44.994 45.100 0.162 0.000 0.871 97 G HN 1.367 nan 8.290 nan 0.000 0.568 98 E N 0.503 120.722 120.200 0.033 0.000 2.373 98 E HA 0.464 4.814 4.350 -0.000 0.000 0.251 98 E C -2.589 174.016 176.600 0.009 0.000 0.923 98 E CA -1.737 54.671 56.400 0.013 0.000 0.798 98 E CB 2.230 31.929 29.700 -0.002 0.000 1.303 98 E HN 0.573 nan 8.360 nan 0.000 0.412 99 P HA 0.121 nan 4.420 nan 0.000 0.274 99 P C -0.048 177.270 177.300 0.030 0.000 1.256 99 P CA -0.499 62.612 63.100 0.019 0.000 0.795 99 P CB 0.624 32.334 31.700 0.018 0.000 1.038 100 S N -0.193 115.524 115.700 0.029 0.000 2.626 100 S HA 0.297 4.767 4.470 -0.000 0.000 0.303 100 S C 1.422 176.051 174.600 0.048 0.000 1.256 100 S CA 1.139 59.362 58.200 0.039 0.000 1.069 100 S CB -0.809 62.411 63.200 0.034 0.000 0.807 100 S HN 0.968 nan 8.310 nan 0.000 0.500 101 G N 2.470 111.310 108.800 0.067 0.000 2.176 101 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.232 101 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.232 101 G C 0.450 175.394 174.900 0.073 0.000 0.986 101 G CA 0.219 45.358 45.100 0.066 0.000 0.643 101 G HN 1.027 nan 8.290 nan 0.000 0.522 102 T N -3.598 111.006 114.554 0.084 0.000 3.248 102 T HA 0.278 4.628 4.350 -0.000 0.000 0.271 102 T C 1.299 176.054 174.700 0.092 0.000 1.005 102 T CA 0.535 62.673 62.100 0.063 0.000 0.902 102 T CB -0.134 68.751 68.868 0.028 0.000 1.102 102 T HN 0.471 nan 8.240 nan 0.000 0.548 103 W N 1.612 122.887 121.300 -0.041 0.000 2.325 103 W HA 0.009 4.669 4.660 -0.000 0.000 0.299 103 W C 1.166 177.662 176.519 -0.038 0.000 1.215 103 W CA 1.011 58.333 57.345 -0.039 0.000 1.244 103 W CB -0.207 29.234 29.460 -0.032 0.000 1.140 103 W HN 0.362 nan 8.180 nan 0.000 0.523 104 L N 0.424 121.703 121.223 0.094 0.000 2.599 104 L HA 0.064 4.404 4.340 -0.000 0.000 0.230 104 L C 2.454 179.274 176.870 -0.084 0.000 1.141 104 L CA 0.337 55.154 54.840 -0.037 0.000 0.877 104 L CB -0.987 41.046 42.059 -0.043 0.000 1.009 104 L HN 0.041 nan 8.230 nan 0.000 0.447 105 A N 1.298 124.063 122.820 -0.092 0.000 1.883 105 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 105 A C -0.150 177.384 177.584 -0.083 0.000 1.186 105 A CA 1.551 53.542 52.037 -0.077 0.000 0.624 105 A CB -1.628 17.336 19.000 -0.059 0.000 0.822 105 A HN 0.269 nan 8.150 nan 0.000 0.444 106 P HA -0.097 nan 4.420 nan 0.000 0.219 106 P C 1.473 178.709 177.300 -0.106 0.000 1.146 106 P CA 1.079 64.103 63.100 -0.127 0.000 0.808 106 P CB -0.179 31.407 31.700 -0.191 0.000 0.779 107 V N -0.572 119.287 119.914 -0.091 0.000 2.392 107 V HA -0.245 3.875 4.120 -0.000 0.000 0.249 107 V C 2.359 178.402 176.094 -0.085 0.000 1.059 107 V CA 1.649 63.919 62.300 -0.050 0.000 1.051 107 V CB -1.167 30.727 31.823 0.119 0.000 0.658 107 V HN 0.118 nan 8.190 nan 0.000 0.455 108 L N -0.584 120.621 121.223 -0.030 0.000 2.044 108 L HA -0.149 4.190 4.340 -0.000 0.000 0.205 108 L C 2.550 179.469 176.870 0.081 0.000 1.075 108 L CA 1.603 56.447 54.840 0.006 0.000 0.747 108 L CB -0.770 41.355 42.059 0.109 0.000 0.903 108 L HN 0.318 nan 8.230 nan 0.000 0.435 109 E N 0.436 120.662 120.200 0.043 0.000 2.114 109 E HA -0.226 4.124 4.350 -0.000 0.000 0.199 109 E C 2.177 178.767 176.600 -0.016 0.000 1.008 109 E CA 1.312 57.731 56.400 0.032 0.000 0.810 109 E CB -0.346 29.348 29.700 -0.009 0.000 0.739 109 E HN 0.585 nan 8.360 nan 0.000 0.456 110 G N 1.049 109.798 108.800 -0.084 0.000 2.404 110 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.215 110 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.215 110 G C 1.524 176.284 174.900 -0.233 0.000 1.174 110 G CA 0.527 45.549 45.100 -0.131 0.000 0.780 110 G HN 0.128 nan 8.290 nan 0.000 0.537 111 L N -0.437 120.555 121.223 -0.385 0.000 2.017 111 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 111 L C 2.655 179.007 176.870 -0.863 0.000 1.073 111 L CA 1.610 55.974 54.840 -0.793 0.000 0.745 111 L CB -0.709 40.709 42.059 -1.069 0.000 0.894 111 L HN 0.308 nan 8.230 nan 0.000 0.432 112 Y N -0.219 119.859 120.300 -0.371 0.000 2.293 112 Y HA -0.015 4.535 4.550 -0.000 0.000 0.291 112 Y C 2.489 178.364 175.900 -0.040 0.000 1.137 112 Y CA 1.093 59.128 58.100 -0.109 0.000 1.202 112 Y CB -1.264 37.189 38.460 -0.011 0.000 0.990 112 Y HN 0.251 nan 8.280 nan 0.000 0.537 113 G N 0.012 108.846 108.800 0.057 0.000 2.513 113 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.219 113 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.219 113 G C 1.916 176.838 174.900 0.038 0.000 1.160 113 G CA 1.216 46.343 45.100 0.044 0.000 0.767 113 G HN 0.141 nan 8.290 nan 0.000 0.571 114 R N -0.183 120.288 120.500 -0.049 0.000 2.056 114 R HA -0.012 4.328 4.340 -0.000 0.000 0.227 114 R C 2.342 178.726 176.300 0.140 0.000 1.149 114 R CA 0.970 57.064 56.100 -0.009 0.000 0.937 114 R CB -1.164 29.068 30.300 -0.114 0.000 0.835 114 R HN 0.478 nan 8.270 nan 0.000 0.430 115 W N 0.748 122.045 121.300 -0.005 0.000 2.302 115 W HA -0.199 4.461 4.660 -0.000 0.000 0.320 115 W C 2.272 178.822 176.519 0.051 0.000 1.241 115 W CA 1.866 59.216 57.345 0.008 0.000 1.264 115 W CB -1.464 27.990 29.460 -0.010 0.000 1.154 115 W HN 0.179 nan 8.180 nan 0.000 0.483 116 V N -1.068 119.037 119.914 0.319 0.000 2.515 116 V HA -0.211 3.909 4.120 -0.000 0.000 0.250 116 V C 1.816 178.030 176.094 0.201 0.000 1.058 116 V CA 2.634 65.061 62.300 0.211 0.000 1.064 116 V CB -1.275 30.582 31.823 0.056 0.000 0.675 116 V HN 0.091 nan 8.190 nan 0.000 0.461 117 T N 1.778 116.434 114.554 0.171 0.000 2.833 117 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 117 T C 2.132 176.903 174.700 0.119 0.000 1.054 117 T CA 1.958 64.144 62.100 0.142 0.000 1.135 117 T CB -0.576 68.364 68.868 0.120 0.000 0.869 117 T HN 0.919 nan 8.240 nan 0.000 0.466 118 S N 1.919 117.698 115.700 0.133 0.000 2.423 118 S HA -0.177 4.293 4.470 -0.000 0.000 0.238 118 S C 1.183 175.828 174.600 0.075 0.000 1.028 118 S CA 0.786 59.048 58.200 0.104 0.000 1.000 118 S CB -0.526 62.750 63.200 0.125 0.000 0.797 118 S HN 0.440 nan 8.310 nan 0.000 0.487 119 Q N 1.701 121.556 119.800 0.092 0.000 2.837 119 Q HA 0.459 4.799 4.340 -0.000 0.000 0.235 119 Q C 0.203 176.217 176.000 0.023 0.000 1.348 119 Q CA 0.341 56.177 55.803 0.055 0.000 0.990 119 Q CB -0.147 28.646 28.738 0.091 0.000 1.570 119 Q HN 0.596 nan 8.270 nan 0.000 0.575 120 A N 1.446 124.276 122.820 0.015 0.000 2.626 120 A HA 0.300 4.620 4.320 -0.000 0.000 0.238 120 A C 1.088 178.658 177.584 -0.024 0.000 1.641 120 A CA 0.531 52.573 52.037 0.009 0.000 1.449 120 A CB -0.495 18.514 19.000 0.015 0.000 0.888 120 A HN 0.631 nan 8.150 nan 0.000 0.628 121 G N -0.783 107.976 108.800 -0.069 0.000 2.887 121 G HA2 0.420 4.380 3.960 -0.000 0.000 0.210 121 G HA3 0.420 4.380 3.960 -0.000 0.000 0.210 121 G C 1.382 176.186 174.900 -0.160 0.000 1.964 121 G CA 0.489 45.521 45.100 -0.114 0.000 0.738 121 G HN 0.575 nan 8.290 nan 0.000 0.790 122 A N 0.155 122.786 122.820 -0.314 0.000 1.835 122 A HA 0.321 4.640 4.320 -0.000 0.000 0.215 122 A C 1.032 178.388 177.584 -0.379 0.000 1.199 122 A CA 0.887 52.699 52.037 -0.375 0.000 0.615 122 A CB -0.962 17.689 19.000 -0.583 0.000 0.838 122 A HN 0.319 nan 8.150 nan 0.000 0.444 123 F N -1.829 117.870 119.950 -0.418 0.000 2.440 123 F HA 0.489 5.016 4.527 -0.000 0.000 0.323 123 F C 1.704 177.369 175.800 -0.225 0.000 1.192 123 F CA 0.067 57.647 58.000 -0.701 0.000 1.252 123 F CB -0.127 38.425 39.000 -0.746 0.000 1.214 123 F HN 0.466 nan 8.300 nan 0.000 0.578 124 G N 0.120 108.988 108.800 0.113 0.000 2.699 124 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.198 124 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.198 124 G C -0.420 174.570 174.900 0.150 0.000 1.033 124 G CA -0.169 44.999 45.100 0.114 0.000 0.728 124 G HN 0.632 nan 8.290 nan 0.000 0.484 125 D N 0.685 121.208 120.400 0.206 0.000 2.505 125 D HA 0.651 5.290 4.640 -0.000 0.000 0.242 125 D C -1.043 175.545 176.300 0.479 0.000 1.136 125 D CA -0.211 53.936 54.000 0.245 0.000 0.954 125 D CB 0.053 40.957 40.800 0.174 0.000 1.002 125 D HN 0.173 nan 8.370 nan 0.000 0.512 126 Y N 0.294 120.653 120.300 0.098 0.000 2.655 126 Y HA 0.589 5.139 4.550 -0.000 0.000 0.336 126 Y C -0.431 175.503 175.900 0.057 0.000 1.154 126 Y CA -0.987 57.168 58.100 0.091 0.000 1.055 126 Y CB 1.658 40.189 38.460 0.119 0.000 1.295 126 Y HN -0.085 nan 8.280 nan 0.000 0.465 127 V N 1.382 121.349 119.914 0.088 0.000 3.078 127 V HA 0.622 4.742 4.120 -0.000 0.000 0.311 127 V C -1.254 174.871 176.094 0.051 0.000 1.138 127 V CA -1.047 61.287 62.300 0.056 0.000 1.007 127 V CB 2.393 34.221 31.823 0.007 0.000 1.045 127 V HN 0.469 nan 8.190 nan 0.000 0.432 128 V N 1.963 121.906 119.914 0.049 0.000 2.513 128 V HA 0.772 4.892 4.120 -0.000 0.000 0.299 128 V C -0.305 175.809 176.094 0.034 0.000 1.035 128 V CA 0.109 62.438 62.300 0.048 0.000 0.889 128 V CB 2.292 34.147 31.823 0.054 0.000 0.988 128 V HN 1.089 nan 8.190 nan 0.000 0.440 129 T N 5.603 120.188 114.554 0.051 0.000 2.886 129 T HA 0.380 4.730 4.350 -0.000 0.000 0.292 129 T C 0.494 175.234 174.700 0.068 0.000 1.012 129 T CA -0.576 61.551 62.100 0.045 0.000 0.982 129 T CB 1.751 70.640 68.868 0.035 0.000 1.018 129 T HN 0.838 nan 8.240 nan 0.000 0.451 130 R N 1.508 122.030 120.500 0.038 0.000 2.237 130 R HA 0.238 4.578 4.340 -0.000 0.000 0.195 130 R C 0.435 176.759 176.300 0.039 0.000 0.956 130 R CA 0.110 56.226 56.100 0.027 0.000 1.029 130 R CB 0.270 30.570 30.300 -0.001 0.000 0.972 130 R HN 0.573 nan 8.270 nan 0.000 0.493 131 D N 0.346 120.775 120.400 0.049 0.000 2.451 131 D HA 0.110 4.750 4.640 -0.000 0.000 0.259 131 D C -0.443 175.918 176.300 0.102 0.000 1.201 131 D CA -0.491 53.538 54.000 0.049 0.000 1.028 131 D CB 1.575 42.390 40.800 0.025 0.000 1.095 131 D HN -0.119 nan 8.370 nan 0.000 0.539 132 V N 2.055 122.024 119.914 0.092 0.000 2.617 132 V HA -0.109 4.011 4.120 -0.000 0.000 0.304 132 V C 1.052 177.185 176.094 0.065 0.000 1.040 132 V CA 0.639 63.019 62.300 0.133 0.000 1.149 132 V CB 0.901 32.775 31.823 0.085 0.000 0.914 132 V HN 0.509 nan 8.190 nan 0.000 0.487 133 D N 3.592 123.992 120.400 0.001 0.000 2.340 133 D HA 0.107 4.747 4.640 -0.000 0.000 0.220 133 D C 1.788 177.993 176.300 -0.159 0.000 1.039 133 D CA 0.893 54.789 54.000 -0.173 0.000 0.866 133 D CB 0.433 40.973 40.800 -0.433 0.000 0.913 133 D HN 0.694 nan 8.370 nan 0.000 0.523 134 A N 0.676 123.440 122.820 -0.093 0.000 2.172 134 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 134 A C 1.245 178.809 177.584 -0.034 0.000 1.154 134 A CA 1.281 53.286 52.037 -0.054 0.000 0.701 134 A CB -0.340 18.648 19.000 -0.020 0.000 0.789 134 A HN 0.348 nan 8.150 nan 0.000 0.465 135 E N -1.166 119.018 120.200 -0.026 0.000 3.801 135 E HA -0.190 4.160 4.350 -0.000 0.000 0.319 135 E C -1.443 175.156 176.600 -0.002 0.000 0.784 135 E CA 1.062 57.453 56.400 -0.015 0.000 1.183 135 E CB -1.600 28.085 29.700 -0.026 0.000 1.601 135 E HN 0.661 nan 8.360 nan 0.000 0.441 136 D N 1.202 121.606 120.400 0.006 0.000 2.736 136 D HA 0.274 4.914 4.640 -0.000 0.000 0.243 136 D C -0.112 176.202 176.300 0.023 0.000 1.304 136 D CA -0.635 53.371 54.000 0.012 0.000 0.934 136 D CB 1.133 41.937 40.800 0.006 0.000 1.382 136 D HN 0.066 nan 8.370 nan 0.000 0.571 137 L N 0.711 121.950 121.223 0.026 0.000 2.369 137 L HA 0.284 4.624 4.340 -0.000 0.000 0.279 137 L C 0.430 177.315 176.870 0.024 0.000 1.108 137 L CA -0.633 54.226 54.840 0.032 0.000 0.852 137 L CB -0.789 41.287 42.059 0.030 0.000 1.169 137 L HN 0.194 nan 8.230 nan 0.000 0.452 138 N N 2.852 121.567 118.700 0.026 0.000 2.437 138 N HA 0.457 5.197 4.740 -0.000 0.000 0.259 138 N C 0.274 175.795 175.510 0.019 0.000 0.983 138 N CA -0.081 52.981 53.050 0.020 0.000 0.937 138 N CB 1.565 40.064 38.487 0.019 0.000 1.122 138 N HN 0.957 nan 8.380 nan 0.000 0.499 139 A N 1.194 124.023 122.820 0.016 0.000 2.687 139 A HA -0.155 4.165 4.320 -0.000 0.000 0.299 139 A C -0.466 177.128 177.584 0.017 0.000 1.497 139 A CA 0.332 52.378 52.037 0.015 0.000 0.751 139 A CB -1.863 17.145 19.000 0.013 0.000 1.048 139 A HN 0.504 nan 8.150 nan 0.000 0.464 140 V N 1.442 121.367 119.914 0.019 0.000 2.384 140 V HA 0.474 4.594 4.120 -0.000 0.000 0.287 140 V C -1.691 174.417 176.094 0.022 0.000 1.020 140 V CA -1.384 60.929 62.300 0.021 0.000 0.850 140 V CB 1.566 33.404 31.823 0.024 0.000 0.987 140 V HN 0.517 nan 8.190 nan 0.000 0.436 141 P HA 0.163 nan 4.420 nan 0.000 0.267 141 P C 0.152 177.469 177.300 0.029 0.000 1.200 141 P CA -0.193 62.922 63.100 0.025 0.000 0.772 141 P CB 0.409 32.124 31.700 0.026 0.000 0.855 142 R N 2.614 123.130 120.500 0.027 0.000 2.758 142 R HA -0.081 4.259 4.340 -0.000 0.000 0.263 142 R C 0.625 176.947 176.300 0.036 0.000 1.010 142 R CA 0.573 56.690 56.100 0.029 0.000 1.114 142 R CB 0.045 30.361 30.300 0.026 0.000 0.985 142 R HN 0.542 nan 8.270 nan 0.000 0.439 143 Q N -1.813 118.011 119.800 0.040 0.000 2.424 143 Q HA -0.151 4.189 4.340 -0.000 0.000 0.234 143 Q C -0.782 175.270 176.000 0.088 0.000 0.748 143 Q CA 1.495 57.332 55.803 0.056 0.000 1.286 143 Q CB -1.924 26.843 28.738 0.048 0.000 1.494 143 Q HN 0.673 nan 8.270 nan 0.000 0.683 144 T N 1.752 116.349 114.554 0.072 0.000 2.791 144 T HA 0.635 4.985 4.350 -0.000 0.000 0.288 144 T C 0.196 174.937 174.700 0.069 0.000 0.999 144 T CA -0.490 61.661 62.100 0.086 0.000 0.952 144 T CB 1.004 69.906 68.868 0.056 0.000 0.938 144 T HN 0.066 nan 8.240 nan 0.000 0.444 145 I N 4.555 125.179 120.570 0.090 0.000 2.378 145 I HA 0.471 4.641 4.170 -0.000 0.000 0.291 145 I C -0.102 176.027 176.117 0.019 0.000 0.992 145 I CA -0.800 60.525 61.300 0.041 0.000 1.154 145 I CB 1.579 39.584 38.000 0.007 0.000 1.315 145 I HN 0.579 nan 8.210 nan 0.000 0.448 146 I N 6.996 127.560 120.570 -0.010 0.000 2.362 146 I HA 0.443 4.613 4.170 -0.000 0.000 0.289 146 I C -0.218 175.851 176.117 -0.081 0.000 0.994 146 I CA -0.299 60.962 61.300 -0.065 0.000 1.158 146 I CB 1.536 39.519 38.000 -0.029 0.000 1.315 146 I HN 0.434 nan 8.210 nan 0.000 0.451 147 M N 5.433 124.914 119.600 -0.199 0.000 2.690 147 M HA 0.509 4.989 4.480 -0.000 0.000 0.302 147 M C -1.525 174.575 176.300 -0.334 0.000 1.234 147 M CA -0.588 54.626 55.300 -0.144 0.000 0.853 147 M CB 2.696 35.224 32.600 -0.120 0.000 1.748 147 M HN 0.251 nan 8.290 nan 0.000 0.469 148 Y N 0.581 120.848 120.300 -0.056 0.000 2.446 148 Y HA 0.671 5.221 4.550 -0.000 0.000 0.345 148 Y C -0.685 175.187 175.900 -0.047 0.000 0.984 148 Y CA -0.742 57.326 58.100 -0.053 0.000 1.058 148 Y CB 2.124 40.555 38.460 -0.048 0.000 1.220 148 Y HN 0.532 nan 8.280 nan 0.000 0.455 149 M N 4.633 124.292 119.600 0.098 0.000 2.181 149 M HA 0.511 4.991 4.480 -0.000 0.000 0.323 149 M C -0.595 175.692 176.300 -0.021 0.000 1.004 149 M CA -0.224 55.136 55.300 0.099 0.000 0.941 149 M CB 0.826 33.503 32.600 0.128 0.000 1.579 149 M HN 0.826 nan 8.290 nan 0.000 0.427 150 R N 2.489 122.802 120.500 -0.312 0.000 3.132 150 R HA 0.937 5.277 4.340 -0.000 0.000 0.257 150 R C -0.842 174.947 176.300 -0.851 0.000 1.203 150 R CA -1.098 54.583 56.100 -0.699 0.000 1.008 150 R CB 0.632 30.766 30.300 -0.276 0.000 1.378 150 R HN 0.385 nan 8.270 nan 0.000 0.448 151 V N 0.000 119.611 119.914 -0.506 0.000 2.409 151 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 151 V CA 0.000 62.136 62.300 -0.273 0.000 1.235 151 V CB 0.000 31.741 31.823 -0.137 0.000 1.184 151 V HN 0.000 nan 8.190 nan 0.000 0.556