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 1kg0_1_B DATA FIRST_RESID 3 DATA SEQUENCE TRPRFLWQLK FEcHFFNGTE RVRLLERCIY NQEESVRFDS DVGEYRAVTE DATA SEQUENCE LGRPDAEYWN SQKDLLEQRR AAVDTYcRHN YGVGESFTVQ RRVEPKVTVY DATA SEQUENCE PSKTQPLQHH NLLVcSVSGF YPGSIEVRWF RNGQEEKAGV VSTGLIQNGD DATA SEQUENCE WTFQTLVMLE TVPRSGEVYT cQVEHPSVTS PLTVEWRA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.686 174.700 -0.023 0.000 1.109 3 T CA 0.000 62.090 62.100 -0.016 0.000 1.349 3 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 4 R N 0.834 121.322 120.500 -0.020 0.000 2.726 4 R HA 0.571 4.911 4.340 -0.000 0.000 0.272 4 R C -2.538 173.716 176.300 -0.077 0.000 1.097 4 R CA -1.199 54.887 56.100 -0.024 0.000 1.198 4 R CB -0.832 29.470 30.300 0.004 0.000 1.114 4 R HN 0.326 nan 8.270 nan 0.000 0.550 5 P HA 0.159 nan 4.420 nan 0.000 0.271 5 P C -0.804 176.201 177.300 -0.491 0.000 1.218 5 P CA -0.060 62.874 63.100 -0.276 0.000 0.780 5 P CB 0.716 32.272 31.700 -0.240 0.000 0.901 6 R N 1.835 121.975 120.500 -0.600 0.000 2.664 6 R HA 0.580 4.920 4.340 -0.000 0.000 0.286 6 R C -0.837 174.944 176.300 -0.864 0.000 0.967 6 R CA -0.550 55.217 56.100 -0.557 0.000 0.933 6 R CB 0.823 30.975 30.300 -0.246 0.000 1.146 6 R HN 0.396 nan 8.270 nan 0.000 0.468 7 F N 1.764 121.729 119.950 0.024 0.000 2.477 7 F HA 0.403 4.930 4.527 -0.000 0.000 0.335 7 F C -0.165 175.660 175.800 0.043 0.000 1.130 7 F CA -1.004 57.014 58.000 0.031 0.000 0.948 7 F CB 1.429 40.509 39.000 0.132 0.000 1.154 7 F HN 0.147 nan 8.300 nan 0.000 0.439 8 L N 4.677 125.949 121.223 0.082 0.000 2.341 8 L HA 0.547 4.887 4.340 -0.000 0.000 0.278 8 L C -1.572 175.442 176.870 0.240 0.000 1.005 8 L CA -0.795 54.106 54.840 0.103 0.000 0.818 8 L CB 1.658 43.705 42.059 -0.020 0.000 1.259 8 L HN 0.749 nan 8.230 nan 0.000 0.418 9 W N 6.980 128.347 121.300 0.111 0.000 2.619 9 W HA 0.497 5.157 4.660 -0.000 0.000 0.327 9 W C -1.560 175.027 176.519 0.115 0.000 1.027 9 W CA -0.546 56.898 57.345 0.165 0.000 1.233 9 W CB 1.799 31.380 29.460 0.201 0.000 1.370 9 W HN 0.597 nan 8.180 nan 0.000 0.453 10 Q N 3.915 123.359 119.800 -0.594 0.000 2.377 10 Q HA 0.552 4.892 4.340 -0.000 0.000 0.271 10 Q C -1.679 173.892 176.000 -0.715 0.000 1.077 10 Q CA -1.036 54.483 55.803 -0.474 0.000 0.820 10 Q CB 3.107 31.693 28.738 -0.254 0.000 1.347 10 Q HN 0.464 nan 8.270 nan 0.000 0.444 11 L N 2.233 123.227 121.223 -0.382 0.000 2.439 11 L HA 0.508 4.848 4.340 -0.000 0.000 0.270 11 L C -1.818 174.934 176.870 -0.196 0.000 0.972 11 L CA -0.104 54.543 54.840 -0.322 0.000 0.836 11 L CB 1.675 43.666 42.059 -0.114 0.000 1.255 11 L HN 0.444 nan 8.230 nan 0.000 0.404 12 K N 5.165 125.389 120.400 -0.293 0.000 2.376 12 K HA 0.558 4.878 4.320 -0.000 0.000 0.257 12 K C -1.630 174.793 176.600 -0.296 0.000 0.939 12 K CA -0.323 55.867 56.287 -0.162 0.000 0.809 12 K CB 1.862 34.312 32.500 -0.082 0.000 1.121 12 K HN 0.359 nan 8.250 nan 0.000 0.425 13 F N 2.654 122.647 119.950 0.072 0.000 2.347 13 F HA 0.214 4.741 4.527 0.000 0.000 0.366 13 F C 0.088 175.965 175.800 0.127 0.000 1.107 13 F CA -0.747 57.318 58.000 0.109 0.000 1.058 13 F CB 1.296 40.368 39.000 0.120 0.000 1.236 13 F HN 0.370 nan 8.300 nan 0.000 0.456 14 E N 2.275 122.589 120.200 0.191 0.000 2.158 14 E HA 0.515 4.865 4.350 -0.000 0.000 0.271 14 E C -1.322 175.225 176.600 -0.088 0.000 0.911 14 E CA -0.822 55.587 56.400 0.015 0.000 0.767 14 E CB 1.466 31.115 29.700 -0.085 0.000 1.120 14 E HN 0.356 nan 8.360 nan 0.000 0.405 15 c N 3.832 122.313 118.600 -0.198 0.000 2.239 15 c HA 0.266 4.836 4.570 -0.000 0.000 0.325 15 c C -0.150 173.510 174.090 -0.717 0.000 1.231 15 c CA -0.658 55.446 56.329 -0.376 0.000 1.652 15 c CB -0.870 41.450 42.510 -0.315 0.000 2.284 15 c HN 0.698 nan 8.230 nan 0.000 0.499 16 H N 2.906 121.745 119.070 -0.385 0.000 2.594 16 H HA 0.338 4.894 4.556 -0.000 0.000 0.304 16 H C -0.808 174.245 175.328 -0.459 0.000 1.068 16 H CA 0.032 55.882 56.048 -0.330 0.000 1.308 16 H CB 0.753 30.498 29.762 -0.027 0.000 1.409 16 H HN 0.513 nan 8.280 nan 0.000 0.460 17 F N 3.653 123.555 119.950 -0.080 0.000 2.411 17 F HA 0.300 4.827 4.527 -0.000 0.000 0.352 17 F C -0.320 175.372 175.800 -0.179 0.000 1.123 17 F CA -0.716 57.299 58.000 0.025 0.000 1.044 17 F CB 0.699 39.799 39.000 0.166 0.000 1.135 17 F HN 0.301 nan 8.300 nan 0.000 0.461 18 F N 1.617 121.699 119.950 0.220 0.000 2.507 18 F HA 0.340 4.867 4.527 -0.000 0.000 0.325 18 F C 0.541 176.404 175.800 0.106 0.000 1.116 18 F CA -1.712 56.371 58.000 0.139 0.000 0.930 18 F CB 1.427 40.475 39.000 0.080 0.000 1.146 18 F HN 0.575 nan 8.300 nan 0.000 0.447 19 N N 1.901 120.744 118.700 0.238 0.000 2.738 19 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 19 N C 0.702 176.275 175.510 0.106 0.000 1.047 19 N CA 1.458 54.595 53.050 0.146 0.000 0.707 19 N CB -0.883 37.681 38.487 0.128 0.000 0.937 19 N HN 1.260 nan 8.380 nan 0.000 0.545 20 G N -1.647 107.220 108.800 0.112 0.000 5.426 20 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.297 20 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.297 20 G C 0.783 175.598 174.900 -0.143 0.000 1.422 20 G CA 0.955 46.068 45.100 0.023 0.000 0.938 20 G HN 1.024 nan 8.290 nan 0.000 0.754 21 T N 0.339 114.842 114.554 -0.086 0.000 3.328 21 T HA 0.221 4.571 4.350 -0.000 0.000 0.297 21 T C 1.246 175.964 174.700 0.029 0.000 0.882 21 T CA 0.709 62.760 62.100 -0.082 0.000 0.906 21 T CB 0.344 69.043 68.868 -0.281 0.000 1.210 21 T HN 0.348 nan 8.240 nan 0.000 0.631 22 E N 1.619 121.845 120.200 0.043 0.000 2.267 22 E HA 0.011 4.361 4.350 -0.000 0.000 0.197 22 E C 0.918 177.557 176.600 0.064 0.000 0.998 22 E CA 0.879 57.306 56.400 0.045 0.000 0.830 22 E CB 0.322 30.046 29.700 0.041 0.000 0.751 22 E HN 0.374 nan 8.360 nan 0.000 0.491 23 R N -0.307 120.267 120.500 0.125 0.000 2.510 23 R HA 0.371 4.711 4.340 -0.000 0.000 0.287 23 R C -1.770 174.676 176.300 0.242 0.000 1.084 23 R CA -0.268 55.903 56.100 0.118 0.000 0.934 23 R CB 1.758 32.077 30.300 0.031 0.000 1.201 23 R HN -0.205 nan 8.270 nan 0.000 0.431 24 V N 4.520 124.524 119.914 0.151 0.000 2.569 24 V HA 0.479 4.599 4.120 -0.000 0.000 0.301 24 V C -0.517 175.626 176.094 0.082 0.000 1.044 24 V CA -0.788 61.581 62.300 0.116 0.000 0.874 24 V CB 1.821 33.681 31.823 0.061 0.000 1.002 24 V HN 0.652 nan 8.190 nan 0.000 0.424 25 R N 3.640 124.226 120.500 0.143 0.000 2.460 25 R HA 0.739 5.079 4.340 -0.000 0.000 0.303 25 R C -1.455 174.927 176.300 0.137 0.000 0.968 25 R CA -0.734 55.444 56.100 0.130 0.000 0.889 25 R CB 1.611 32.010 30.300 0.166 0.000 1.123 25 R HN 0.571 nan 8.270 nan 0.000 0.455 26 L N 5.122 126.423 121.223 0.130 0.000 2.313 26 L HA 0.490 4.830 4.340 -0.000 0.000 0.283 26 L C -1.782 175.199 176.870 0.184 0.000 1.013 26 L CA -0.617 54.334 54.840 0.186 0.000 0.816 26 L CB 1.534 43.747 42.059 0.257 0.000 1.236 26 L HN 0.569 nan 8.230 nan 0.000 0.419 27 L N 4.819 126.168 121.223 0.209 0.000 2.372 27 L HA 0.510 4.850 4.340 -0.000 0.000 0.274 27 L C -0.604 176.339 176.870 0.121 0.000 0.988 27 L CA -0.032 54.899 54.840 0.152 0.000 0.833 27 L CB 1.598 43.769 42.059 0.187 0.000 1.236 27 L HN 0.736 nan 8.230 nan 0.000 0.410 28 E N 4.430 124.684 120.200 0.091 0.000 2.133 28 E HA 0.593 4.943 4.350 -0.000 0.000 0.274 28 E C -1.011 175.536 176.600 -0.088 0.000 0.930 28 E CA -0.700 55.639 56.400 -0.101 0.000 0.770 28 E CB 0.854 30.552 29.700 -0.004 0.000 1.104 28 E HN 0.495 nan 8.360 nan 0.000 0.403 29 R N 2.586 122.966 120.500 -0.201 0.000 2.621 29 R HA 0.472 4.812 4.340 -0.000 0.000 0.292 29 R C -1.232 174.965 176.300 -0.172 0.000 0.969 29 R CA -0.527 55.513 56.100 -0.100 0.000 0.887 29 R CB 1.764 32.022 30.300 -0.070 0.000 1.180 29 R HN 0.430 nan 8.270 nan 0.000 0.450 30 C N 3.491 122.744 119.300 -0.079 0.000 2.303 30 C HA 0.615 5.074 4.460 -0.000 0.000 0.326 30 C C -0.303 174.524 174.990 -0.271 0.000 1.285 30 C CA -0.698 58.175 59.018 -0.242 0.000 1.675 30 C CB -0.219 27.587 27.740 0.109 0.000 2.289 30 C HN 0.678 nan 8.230 nan 0.000 0.512 31 I N 3.360 123.628 120.570 -0.503 0.000 2.447 31 I HA 0.278 4.448 4.170 -0.000 0.000 0.287 31 I C -0.756 175.289 176.117 -0.120 0.000 1.023 31 I CA -0.453 60.713 61.300 -0.223 0.000 1.083 31 I CB 0.979 38.877 38.000 -0.170 0.000 1.245 31 I HN 0.569 nan 8.210 nan 0.000 0.434 32 Y N 7.910 128.234 120.300 0.039 0.000 2.353 32 Y HA 0.390 4.940 4.550 -0.000 0.000 0.340 32 Y C 0.878 176.863 175.900 0.142 0.000 0.972 32 Y CA -0.218 58.019 58.100 0.228 0.000 1.157 32 Y CB 0.217 38.869 38.460 0.320 0.000 1.157 32 Y HN 0.757 nan 8.280 nan 0.000 0.495 33 N N 2.937 121.392 118.700 -0.408 0.000 2.869 33 N HA -0.378 4.362 4.740 -0.000 0.000 0.185 33 N C 0.479 175.906 175.510 -0.138 0.000 0.446 33 N CA 2.126 54.980 53.050 -0.327 0.000 1.773 33 N CB -0.845 37.397 38.487 -0.409 0.000 1.411 33 N HN 0.819 nan 8.380 nan 0.000 0.389 34 Q N 1.090 120.839 119.800 -0.086 0.000 2.086 34 Q HA 0.190 4.530 4.340 -0.000 0.000 0.220 34 Q C -1.251 174.748 176.000 -0.003 0.000 0.792 34 Q CA 0.068 55.847 55.803 -0.041 0.000 1.062 34 Q CB 0.705 29.422 28.738 -0.036 0.000 1.198 34 Q HN 0.273 nan 8.270 nan 0.000 0.466 35 E N 1.517 121.736 120.200 0.031 0.000 2.155 35 E HA 0.123 4.473 4.350 -0.000 0.000 0.264 35 E C -1.256 175.394 176.600 0.083 0.000 0.886 35 E CA -0.281 56.161 56.400 0.069 0.000 0.752 35 E CB 1.757 31.525 29.700 0.114 0.000 1.133 35 E HN 0.268 nan 8.360 nan 0.000 0.414 36 E N 1.481 121.710 120.200 0.049 0.000 2.415 36 E HA 0.004 4.354 4.350 -0.000 0.000 0.263 36 E C 0.482 177.133 176.600 0.085 0.000 0.995 36 E CA 0.295 56.721 56.400 0.044 0.000 0.915 36 E CB 0.590 30.306 29.700 0.027 0.000 0.951 36 E HN 0.473 nan 8.360 nan 0.000 0.449 37 S N 3.126 118.894 115.700 0.114 0.000 2.564 37 S HA 0.165 4.635 4.470 -0.000 0.000 0.231 37 S C 0.280 174.959 174.600 0.131 0.000 1.067 37 S CA -0.106 58.174 58.200 0.133 0.000 0.908 37 S CB 1.001 64.311 63.200 0.184 0.000 0.809 37 S HN 0.341 nan 8.310 nan 0.000 0.491 38 V N 2.358 122.374 119.914 0.171 0.000 3.120 38 V HA 0.782 4.902 4.120 -0.000 0.000 0.303 38 V C -2.082 174.183 176.094 0.285 0.000 1.238 38 V CA -0.963 61.475 62.300 0.231 0.000 1.008 38 V CB 2.274 34.250 31.823 0.255 0.000 1.064 38 V HN 0.781 nan 8.190 nan 0.000 0.434 39 R N 4.081 124.772 120.500 0.318 0.000 2.680 39 R HA 0.562 4.902 4.340 -0.000 0.000 0.269 39 R C -2.384 174.040 176.300 0.207 0.000 1.026 39 R CA -0.672 55.581 56.100 0.255 0.000 0.889 39 R CB 1.812 32.175 30.300 0.105 0.000 1.241 39 R HN 0.695 nan 8.270 nan 0.000 0.463 40 F N 1.910 121.793 119.950 -0.112 0.000 2.444 40 F HA 0.413 4.940 4.527 -0.000 0.000 0.342 40 F C -1.087 174.609 175.800 -0.173 0.000 1.121 40 F CA -0.733 57.032 58.000 -0.391 0.000 0.997 40 F CB 1.774 40.300 39.000 -0.790 0.000 1.130 40 F HN 0.625 nan 8.300 nan 0.000 0.454 41 D N 3.332 123.195 120.400 -0.895 0.000 2.440 41 D HA 0.150 4.790 4.640 -0.000 0.000 0.239 41 D C 0.855 176.617 176.300 -0.897 0.000 1.084 41 D CA -0.030 53.612 54.000 -0.596 0.000 0.843 41 D CB 1.901 42.502 40.800 -0.332 0.000 1.097 41 D HN 0.594 nan 8.370 nan 0.000 0.531 42 S N 2.786 118.157 115.700 -0.549 0.000 2.420 42 S HA -0.215 4.255 4.470 -0.000 0.000 0.237 42 S C 1.018 175.480 174.600 -0.231 0.000 1.023 42 S CA 1.022 59.045 58.200 -0.295 0.000 0.991 42 S CB -0.005 63.221 63.200 0.042 0.000 0.792 42 S HN 0.439 nan 8.310 nan 0.000 0.488 43 D N 0.693 120.963 120.400 -0.216 0.000 2.347 43 D HA 0.113 4.753 4.640 -0.000 0.000 0.215 43 D C 1.793 177.993 176.300 -0.167 0.000 0.976 43 D CA 0.492 54.400 54.000 -0.154 0.000 0.884 43 D CB 0.101 40.822 40.800 -0.132 0.000 0.915 43 D HN 0.437 nan 8.370 nan 0.000 0.526 44 V N -0.821 118.941 119.914 -0.254 0.000 2.672 44 V HA 0.257 4.377 4.120 -0.000 0.000 0.242 44 V C 2.003 177.988 176.094 -0.183 0.000 1.059 44 V CA 1.138 63.314 62.300 -0.206 0.000 1.081 44 V CB 0.212 31.899 31.823 -0.227 0.000 0.752 44 V HN 0.320 nan 8.190 nan 0.000 0.472 45 G N 0.981 109.600 108.800 -0.302 0.000 2.254 45 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.225 45 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.225 45 G C 0.193 175.171 174.900 0.130 0.000 1.003 45 G CA 0.347 45.404 45.100 -0.071 0.000 0.622 45 G HN 0.689 nan 8.290 nan 0.000 0.507 46 E N -0.982 119.220 120.200 0.003 0.000 2.450 46 E HA 0.702 5.052 4.350 -0.000 0.000 0.272 46 E C -1.005 175.694 176.600 0.165 0.000 0.967 46 E CA -1.411 55.124 56.400 0.225 0.000 0.818 46 E CB 0.949 30.764 29.700 0.191 0.000 1.401 46 E HN 0.147 nan 8.360 nan 0.000 0.450 47 Y N 0.225 120.738 120.300 0.355 0.000 2.309 47 Y HA 0.362 4.912 4.550 -0.000 0.000 0.327 47 Y C 0.330 176.342 175.900 0.187 0.000 1.172 47 Y CA -0.240 58.061 58.100 0.334 0.000 1.280 47 Y CB 0.995 39.711 38.460 0.428 0.000 1.234 47 Y HN 0.137 nan 8.280 nan 0.000 0.512 48 R N 1.806 122.479 120.500 0.288 0.000 2.575 48 R HA 0.584 4.924 4.340 -0.000 0.000 0.293 48 R C -0.980 175.420 176.300 0.167 0.000 0.983 48 R CA -1.149 55.052 56.100 0.168 0.000 0.887 48 R CB 1.826 32.172 30.300 0.078 0.000 1.184 48 R HN 0.755 nan 8.270 nan 0.000 0.445 49 A N 2.406 125.299 122.820 0.121 0.000 2.409 49 A HA 0.253 4.573 4.320 -0.000 0.000 0.262 49 A C 1.315 178.944 177.584 0.075 0.000 1.113 49 A CA -0.324 51.769 52.037 0.093 0.000 0.790 49 A CB 0.418 19.450 19.000 0.053 0.000 1.046 49 A HN 0.660 nan 8.150 nan 0.000 0.496 50 V N 1.453 121.414 119.914 0.078 0.000 2.492 50 V HA 0.142 4.262 4.120 -0.000 0.000 0.241 50 V C 0.916 177.040 176.094 0.050 0.000 1.041 50 V CA 1.798 64.134 62.300 0.059 0.000 1.057 50 V CB -0.943 30.916 31.823 0.060 0.000 0.711 50 V HN 1.028 nan 8.190 nan 0.000 0.468 51 T N -3.025 111.563 114.554 0.057 0.000 2.942 51 T HA 0.473 4.823 4.350 -0.000 0.000 0.289 51 T C 0.638 175.360 174.700 0.038 0.000 1.044 51 T CA -0.335 61.795 62.100 0.050 0.000 1.023 51 T CB 1.874 70.781 68.868 0.066 0.000 1.123 51 T HN 0.226 nan 8.240 nan 0.000 0.512 52 E N 0.474 120.689 120.200 0.026 0.000 2.160 52 E HA -0.065 4.285 4.350 -0.000 0.000 0.195 52 E C 1.971 178.568 176.600 -0.005 0.000 0.991 52 E CA 0.815 57.221 56.400 0.009 0.000 0.810 52 E CB -0.431 29.272 29.700 0.006 0.000 0.742 52 E HN 0.631 nan 8.360 nan 0.000 0.466 53 L N -0.023 121.203 121.223 0.005 0.000 2.265 53 L HA -0.098 4.242 4.340 -0.000 0.000 0.215 53 L C 2.205 179.055 176.870 -0.033 0.000 1.117 53 L CA 1.146 55.972 54.840 -0.022 0.000 0.782 53 L CB -0.386 41.670 42.059 -0.005 0.000 0.914 53 L HN 0.162 nan 8.230 nan 0.000 0.441 54 G N -1.245 107.555 108.800 0.000 0.000 2.777 54 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.211 54 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.211 54 G C 1.615 176.482 174.900 -0.055 0.000 1.149 54 G CA -0.234 44.859 45.100 -0.012 0.000 0.785 54 G HN 0.182 nan 8.290 nan 0.000 0.536 55 R N 0.738 121.214 120.500 -0.041 0.000 2.112 55 R HA -0.130 4.210 4.340 -0.000 0.000 0.242 55 R C -0.139 176.109 176.300 -0.086 0.000 1.137 55 R CA 2.159 58.233 56.100 -0.042 0.000 0.944 55 R CB -0.824 29.457 30.300 -0.031 0.000 0.857 55 R HN 0.301 nan 8.270 nan 0.000 0.435 56 P HA -0.150 nan 4.420 nan 0.000 0.215 56 P C 0.288 177.443 177.300 -0.241 0.000 1.153 56 P CA 1.406 64.409 63.100 -0.163 0.000 0.853 56 P CB -0.014 31.576 31.700 -0.184 0.000 0.788 57 D N -0.526 119.652 120.400 -0.370 0.000 2.097 57 D HA -0.101 4.539 4.640 -0.000 0.000 0.197 57 D C 2.044 177.930 176.300 -0.690 0.000 0.984 57 D CA 1.542 55.077 54.000 -0.775 0.000 0.826 57 D CB -0.848 39.353 40.800 -0.999 0.000 0.973 57 D HN 0.060 nan 8.370 nan 0.000 0.460 58 A N 1.204 123.853 122.820 -0.286 0.000 1.940 58 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 58 A C 2.103 179.709 177.584 0.037 0.000 1.176 58 A CA 1.631 53.668 52.037 0.001 0.000 0.631 58 A CB -0.566 18.502 19.000 0.113 0.000 0.814 58 A HN 0.203 nan 8.150 nan 0.000 0.446 59 E N -1.872 118.320 120.200 -0.013 0.000 2.072 59 E HA -0.172 4.178 4.350 -0.000 0.000 0.191 59 E C 1.924 178.572 176.600 0.080 0.000 0.985 59 E CA 1.332 57.755 56.400 0.038 0.000 0.801 59 E CB -0.291 29.416 29.700 0.013 0.000 0.750 59 E HN 0.754 nan 8.360 nan 0.000 0.452 60 Y N 0.147 120.360 120.300 -0.146 0.000 2.163 60 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 60 Y C 1.677 177.601 175.900 0.040 0.000 1.136 60 Y CA 1.279 59.313 58.100 -0.110 0.000 1.147 60 Y CB -0.328 37.989 38.460 -0.237 0.000 0.987 60 Y HN 0.130 nan 8.280 nan 0.000 0.509 61 W N 0.661 121.837 121.300 -0.208 0.000 2.388 61 W HA -0.129 4.531 4.660 0.000 0.000 0.294 61 W C 1.771 178.213 176.519 -0.129 0.000 1.212 61 W CA 1.139 58.267 57.345 -0.362 0.000 1.271 61 W CB -1.331 27.717 29.460 -0.687 0.000 1.126 61 W HN 0.169 nan 8.180 nan 0.000 0.535 62 N N -0.022 118.817 118.700 0.232 0.000 2.521 62 N HA -0.096 4.644 4.740 -0.000 0.000 0.188 62 N C 1.606 177.192 175.510 0.126 0.000 1.146 62 N CA 1.259 54.445 53.050 0.227 0.000 0.893 62 N CB -0.376 38.252 38.487 0.235 0.000 0.975 62 N HN 0.116 nan 8.380 nan 0.000 0.451 63 S N -0.941 114.806 115.700 0.079 0.000 2.575 63 S HA 0.128 4.598 4.470 -0.000 0.000 0.215 63 S C 0.484 175.092 174.600 0.015 0.000 0.966 63 S CA -0.275 57.957 58.200 0.053 0.000 0.911 63 S CB 0.134 63.378 63.200 0.074 0.000 0.780 63 S HN 0.138 nan 8.310 nan 0.000 0.514 64 Q N 1.814 121.606 119.800 -0.013 0.000 2.400 64 Q HA 0.316 4.655 4.340 -0.000 0.000 0.255 64 Q C 0.729 176.722 176.000 -0.011 0.000 1.008 64 Q CA -0.570 55.208 55.803 -0.041 0.000 0.841 64 Q CB 1.643 30.311 28.738 -0.117 0.000 1.220 64 Q HN 0.579 nan 8.270 nan 0.000 0.474 65 K N 2.033 122.432 120.400 -0.002 0.000 2.026 65 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 65 K C 0.455 177.048 176.600 -0.012 0.000 1.048 65 K CA 1.645 57.935 56.287 0.005 0.000 0.929 65 K CB 0.146 32.651 32.500 0.009 0.000 0.713 65 K HN 0.356 nan 8.250 nan 0.000 0.439 66 D N 1.248 121.632 120.400 -0.026 0.000 2.123 66 D HA -0.177 4.463 4.640 -0.000 0.000 0.196 66 D C 1.981 178.243 176.300 -0.063 0.000 0.992 66 D CA 1.120 55.097 54.000 -0.040 0.000 0.833 66 D CB -0.207 40.568 40.800 -0.042 0.000 0.954 66 D HN 0.272 nan 8.370 nan 0.000 0.455 67 L N 0.225 121.401 121.223 -0.078 0.000 2.017 67 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 67 L C 2.198 179.006 176.870 -0.103 0.000 1.073 67 L CA 0.870 55.640 54.840 -0.116 0.000 0.745 67 L CB -0.075 41.895 42.059 -0.149 0.000 0.894 67 L HN 0.037 nan 8.230 nan 0.000 0.432 68 L N -0.133 121.066 121.223 -0.039 0.000 2.046 68 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 68 L C 2.553 179.396 176.870 -0.044 0.000 1.077 68 L CA 1.676 56.508 54.840 -0.014 0.000 0.747 68 L CB -1.166 40.930 42.059 0.061 0.000 0.896 68 L HN 0.351 nan 8.230 nan 0.000 0.432 69 E N -0.718 119.463 120.200 -0.032 0.000 2.106 69 E HA -0.205 4.145 4.350 -0.000 0.000 0.192 69 E C 2.114 178.684 176.600 -0.051 0.000 0.984 69 E CA 0.792 57.178 56.400 -0.024 0.000 0.806 69 E CB -0.051 29.640 29.700 -0.015 0.000 0.750 69 E HN 0.264 nan 8.360 nan 0.000 0.458 70 Q N 0.322 120.069 119.800 -0.087 0.000 2.020 70 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 70 Q C 1.955 177.866 176.000 -0.150 0.000 0.982 70 Q CA 1.353 57.091 55.803 -0.108 0.000 0.838 70 Q CB -0.028 28.633 28.738 -0.129 0.000 0.899 70 Q HN 0.119 nan 8.270 nan 0.000 0.423 71 R N 0.343 120.681 120.500 -0.271 0.000 2.096 71 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 71 R C 2.249 178.432 176.300 -0.194 0.000 1.127 71 R CA 1.087 56.917 56.100 -0.450 0.000 0.968 71 R CB -0.658 28.924 30.300 -1.195 0.000 0.861 71 R HN 0.310 nan 8.270 nan 0.000 0.440 72 R N 0.201 120.666 120.500 -0.059 0.000 2.285 72 R HA 0.017 4.357 4.340 -0.000 0.000 0.213 72 R C 1.586 177.942 176.300 0.093 0.000 1.068 72 R CA 1.090 57.271 56.100 0.136 0.000 1.004 72 R CB 0.019 30.394 30.300 0.124 0.000 0.873 72 R HN 0.167 nan 8.270 nan 0.000 0.467 73 A N -0.181 122.664 122.820 0.042 0.000 2.382 73 A HA 0.335 4.655 4.320 -0.000 0.000 0.228 73 A C 1.938 179.563 177.584 0.068 0.000 1.217 73 A CA 0.386 52.452 52.037 0.049 0.000 0.923 73 A CB 0.249 19.263 19.000 0.023 0.000 0.979 73 A HN 0.244 nan 8.150 nan 0.000 0.515 74 A N 0.003 122.861 122.820 0.064 0.000 1.986 74 A HA -0.080 4.240 4.320 -0.000 0.000 0.220 74 A C 1.992 179.704 177.584 0.213 0.000 1.171 74 A CA 1.850 53.956 52.037 0.114 0.000 0.640 74 A CB -0.823 18.201 19.000 0.040 0.000 0.811 74 A HN 0.429 nan 8.150 nan 0.000 0.451 75 V N 0.148 120.171 119.914 0.182 0.000 2.660 75 V HA -0.252 3.868 4.120 -0.000 0.000 0.257 75 V C 1.926 178.118 176.094 0.164 0.000 1.088 75 V CA 2.344 64.748 62.300 0.173 0.000 1.106 75 V CB -0.522 31.378 31.823 0.129 0.000 0.686 75 V HN 0.572 nan 8.190 nan 0.000 0.481 76 D N -0.748 119.737 120.400 0.142 0.000 2.566 76 D HA -0.034 4.606 4.640 -0.000 0.000 0.253 76 D C 2.282 178.667 176.300 0.142 0.000 0.992 76 D CA 1.583 55.658 54.000 0.126 0.000 0.940 76 D CB 0.030 40.881 40.800 0.086 0.000 1.095 76 D HN 0.587 nan 8.370 nan 0.000 0.480 77 T N -1.655 112.972 114.554 0.121 0.000 3.035 77 T HA -0.118 4.232 4.350 -0.000 0.000 0.268 77 T C 1.611 176.416 174.700 0.175 0.000 1.109 77 T CA 0.725 62.880 62.100 0.092 0.000 1.119 77 T CB -0.016 68.875 68.868 0.038 0.000 0.900 77 T HN 0.134 nan 8.240 nan 0.000 0.503 78 Y N -0.409 119.944 120.300 0.088 0.000 2.972 78 Y HA 0.292 4.842 4.550 -0.000 0.000 0.229 78 Y C 2.467 178.490 175.900 0.204 0.000 0.980 78 Y CA -0.517 57.653 58.100 0.116 0.000 1.475 78 Y CB -0.219 38.266 38.460 0.042 0.000 1.459 78 Y HN 0.173 nan 8.280 nan 0.000 0.460 79 c N 2.073 120.772 118.600 0.166 0.000 2.440 79 c HA -0.160 4.410 4.570 -0.000 0.000 0.282 79 c C 2.655 176.950 174.090 0.342 0.000 1.223 79 c CA 1.780 58.197 56.329 0.147 0.000 1.744 79 c CB -1.243 41.353 42.510 0.144 0.000 2.061 79 c HN 0.541 nan 8.230 nan 0.000 0.456 80 R N -0.480 120.212 120.500 0.319 0.000 2.139 80 R HA -0.190 4.150 4.340 -0.000 0.000 0.243 80 R C 2.047 178.447 176.300 0.167 0.000 1.145 80 R CA 2.005 58.251 56.100 0.242 0.000 0.976 80 R CB -0.639 29.750 30.300 0.148 0.000 0.866 80 R HN 0.744 nan 8.270 nan 0.000 0.449 81 H N 1.065 120.187 119.070 0.086 0.000 2.276 81 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 81 H C 1.750 177.091 175.328 0.021 0.000 1.073 81 H CA 1.826 57.902 56.048 0.046 0.000 1.311 81 H CB -0.151 29.636 29.762 0.043 0.000 1.379 81 H HN 0.050 nan 8.280 nan 0.000 0.494 82 N N -0.268 118.367 118.700 -0.107 0.000 2.289 82 N HA -0.187 4.553 4.740 -0.000 0.000 0.184 82 N C 1.648 177.055 175.510 -0.171 0.000 1.016 82 N CA 1.089 54.021 53.050 -0.198 0.000 0.872 82 N CB -0.579 37.791 38.487 -0.196 0.000 0.973 82 N HN 0.466 nan 8.380 nan 0.000 0.433 83 Y N 1.309 121.465 120.300 -0.240 0.000 2.224 83 Y HA -0.091 4.459 4.550 -0.000 0.000 0.289 83 Y C 2.275 177.957 175.900 -0.363 0.000 1.146 83 Y CA 1.689 59.531 58.100 -0.429 0.000 1.182 83 Y CB -0.633 37.407 38.460 -0.700 0.000 0.983 83 Y HN 0.001 nan 8.280 nan 0.000 0.524 84 G N -0.637 108.163 108.800 0.000 0.000 2.404 84 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.214 84 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.214 84 G C 1.753 176.544 174.900 -0.182 0.000 1.189 84 G CA 1.258 46.322 45.100 -0.060 0.000 0.789 84 G HN 0.313 nan 8.290 nan 0.000 0.533 85 V N 1.187 120.942 119.914 -0.265 0.000 2.363 85 V HA -0.155 3.965 4.120 -0.000 0.000 0.254 85 V C 2.553 178.539 176.094 -0.179 0.000 1.074 85 V CA 2.120 64.295 62.300 -0.208 0.000 1.069 85 V CB -0.574 31.113 31.823 -0.227 0.000 0.659 85 V HN 0.515 nan 8.190 nan 0.000 0.455 86 G N -1.699 106.877 108.800 -0.373 0.000 3.441 86 G HA2 0.093 4.053 3.960 -0.000 0.000 0.263 86 G HA3 0.093 4.053 3.960 -0.000 0.000 0.263 86 G C 1.079 175.398 174.900 -0.968 0.000 1.014 86 G CA 0.464 45.062 45.100 -0.836 0.000 0.833 86 G HN 0.512 nan 8.290 nan 0.000 0.514 87 E N 1.626 121.483 120.200 -0.572 0.000 2.097 87 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 87 E C 2.527 178.912 176.600 -0.358 0.000 1.000 87 E CA 1.840 57.951 56.400 -0.482 0.000 0.804 87 E CB -0.092 29.459 29.700 -0.249 0.000 0.740 87 E HN 0.432 nan 8.360 nan 0.000 0.454 88 S N 0.155 115.702 115.700 -0.254 0.000 2.400 88 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 88 S C 1.554 176.129 174.600 -0.040 0.000 1.025 88 S CA 1.274 59.420 58.200 -0.089 0.000 0.993 88 S CB -0.651 62.564 63.200 0.025 0.000 0.808 88 S HN 0.537 nan 8.310 nan 0.000 0.478 89 F N 0.989 120.841 119.950 -0.163 0.000 2.683 89 F HA 0.518 5.045 4.527 -0.000 0.000 0.306 89 F C 1.295 176.928 175.800 -0.277 0.000 1.102 89 F CA -0.067 57.801 58.000 -0.220 0.000 1.244 89 F CB -0.227 38.614 39.000 -0.265 0.000 1.029 89 F HN 0.277 nan 8.300 nan 0.000 0.545 90 T N -3.060 111.239 114.554 -0.425 0.000 3.393 90 T HA 0.114 4.464 4.350 -0.000 0.000 0.231 90 T C 1.532 176.211 174.700 -0.036 0.000 0.983 90 T CA 0.917 62.891 62.100 -0.210 0.000 1.272 90 T CB -0.798 67.888 68.868 -0.304 0.000 1.214 90 T HN -0.048 nan 8.240 nan 0.000 0.368 91 V N 2.478 122.284 119.914 -0.179 0.000 2.594 91 V HA -0.095 4.025 4.120 -0.000 0.000 0.253 91 V C 2.542 178.630 176.094 -0.010 0.000 1.069 91 V CA 1.570 63.808 62.300 -0.103 0.000 1.082 91 V CB -0.902 30.773 31.823 -0.247 0.000 0.680 91 V HN 0.504 nan 8.190 nan 0.000 0.469 92 Q N -0.421 119.354 119.800 -0.041 0.000 2.356 92 Q HA 0.133 4.473 4.340 -0.000 0.000 0.205 92 Q C 1.297 177.325 176.000 0.048 0.000 0.901 92 Q CA -0.137 55.669 55.803 0.004 0.000 0.938 92 Q CB 0.108 28.832 28.738 -0.022 0.000 1.081 92 Q HN 0.604 nan 8.270 nan 0.000 0.517 93 R N 1.522 122.053 120.500 0.052 0.000 2.585 93 R HA 0.101 4.441 4.340 -0.000 0.000 0.275 93 R C -0.632 175.789 176.300 0.202 0.000 1.018 93 R CA 0.537 56.663 56.100 0.044 0.000 1.072 93 R CB 0.418 30.628 30.300 -0.150 0.000 0.953 93 R HN -0.056 nan 8.270 nan 0.000 0.419 94 R N 3.068 123.676 120.500 0.180 0.000 2.510 94 R HA 0.330 4.670 4.340 -0.000 0.000 0.287 94 R C -1.691 174.760 176.300 0.252 0.000 1.084 94 R CA -0.662 55.599 56.100 0.269 0.000 0.934 94 R CB 2.409 32.815 30.300 0.177 0.000 1.201 94 R HN 0.334 nan 8.270 nan 0.000 0.431 95 V N 2.345 122.478 119.914 0.365 0.000 2.525 95 V HA 0.240 4.360 4.120 -0.000 0.000 0.299 95 V C -0.032 176.246 176.094 0.307 0.000 1.034 95 V CA -0.868 61.601 62.300 0.282 0.000 0.863 95 V CB 1.724 33.700 31.823 0.255 0.000 0.999 95 V HN 0.701 nan 8.190 nan 0.000 0.423 96 E N 6.933 127.263 120.200 0.215 0.000 2.414 96 E HA 0.177 4.527 4.350 -0.000 0.000 0.263 96 E C -2.159 174.506 176.600 0.108 0.000 1.000 96 E CA -1.256 55.241 56.400 0.162 0.000 0.914 96 E CB 1.027 30.797 29.700 0.117 0.000 0.948 96 E HN 0.456 nan 8.360 nan 0.000 0.444 97 P HA 0.058 nan 4.420 nan 0.000 0.274 97 P C -1.045 176.270 177.300 0.025 0.000 1.231 97 P CA -0.180 62.922 63.100 0.004 0.000 0.790 97 P CB 0.750 32.250 31.700 -0.334 0.000 0.951 98 K N 2.386 122.829 120.400 0.071 0.000 2.316 98 K HA 0.300 4.620 4.320 -0.000 0.000 0.267 98 K C -1.235 175.391 176.600 0.043 0.000 1.025 98 K CA -0.684 55.639 56.287 0.060 0.000 0.896 98 K CB 0.641 33.191 32.500 0.082 0.000 1.124 98 K HN 0.213 nan 8.250 nan 0.000 0.451 99 V N 4.134 124.056 119.914 0.014 0.000 2.370 99 V HA 0.349 4.469 4.120 -0.000 0.000 0.279 99 V C -0.012 176.103 176.094 0.034 0.000 1.029 99 V CA -0.499 61.798 62.300 -0.004 0.000 0.870 99 V CB 1.465 33.255 31.823 -0.055 0.000 0.984 99 V HN 0.730 nan 8.190 nan 0.000 0.451 100 T N 4.053 118.643 114.554 0.060 0.000 2.876 100 T HA 0.672 5.022 4.350 -0.000 0.000 0.289 100 T C -0.683 174.076 174.700 0.098 0.000 1.014 100 T CA -0.507 61.668 62.100 0.126 0.000 0.986 100 T CB 2.103 71.101 68.868 0.216 0.000 1.021 100 T HN 0.313 nan 8.240 nan 0.000 0.458 101 V N 4.008 124.008 119.914 0.143 0.000 2.531 101 V HA 0.742 4.862 4.120 -0.000 0.000 0.301 101 V C -1.442 174.733 176.094 0.135 0.000 1.034 101 V CA -0.837 61.507 62.300 0.073 0.000 0.865 101 V CB 1.056 32.973 31.823 0.157 0.000 0.995 101 V HN 0.945 nan 8.190 nan 0.000 0.424 102 Y N 4.343 124.636 120.300 -0.012 0.000 2.558 102 Y HA 0.824 5.374 4.550 -0.000 0.000 0.333 102 Y C -3.264 172.499 175.900 -0.229 0.000 1.125 102 Y CA -2.861 55.187 58.100 -0.087 0.000 1.039 102 Y CB 1.786 40.249 38.460 0.005 0.000 1.331 102 Y HN 0.421 nan 8.280 nan 0.000 0.456 103 P HA 0.279 nan 4.420 nan 0.000 0.284 103 P C -0.199 177.122 177.300 0.036 0.000 1.258 103 P CA -0.351 62.590 63.100 -0.264 0.000 0.824 103 P CB 2.330 33.796 31.700 -0.390 0.000 1.038 104 S N 1.106 116.803 115.700 -0.004 0.000 2.395 104 S HA -0.033 4.437 4.470 -0.000 0.000 0.225 104 S C 0.247 174.882 174.600 0.058 0.000 1.027 104 S CA 1.224 59.472 58.200 0.081 0.000 0.965 104 S CB -0.261 62.951 63.200 0.020 0.000 0.812 104 S HN 0.527 nan 8.310 nan 0.000 0.482 105 K N 1.051 121.465 120.400 0.024 0.000 2.553 105 K HA 0.328 4.648 4.320 -0.000 0.000 0.250 105 K C -1.408 175.206 176.600 0.024 0.000 0.953 105 K CA -0.195 56.106 56.287 0.024 0.000 0.800 105 K CB 1.629 34.141 32.500 0.019 0.000 1.243 105 K HN -0.226 nan 8.250 nan 0.000 0.435 106 T N 3.449 118.024 114.554 0.035 0.000 2.775 106 T HA 0.111 4.461 4.350 -0.000 0.000 0.287 106 T C -0.412 174.311 174.700 0.038 0.000 0.909 106 T CA -0.039 62.091 62.100 0.050 0.000 1.081 106 T CB -0.123 68.775 68.868 0.051 0.000 0.891 106 T HN 0.347 nan 8.240 nan 0.000 0.544 107 Q N 2.659 122.485 119.800 0.044 0.000 2.387 107 Q HA 0.423 4.763 4.340 -0.000 0.000 0.273 107 Q C -2.275 173.754 176.000 0.048 0.000 1.089 107 Q CA -2.175 53.647 55.803 0.031 0.000 0.824 107 Q CB 1.519 30.274 28.738 0.027 0.000 1.367 107 Q HN 0.387 nan 8.270 nan 0.000 0.443 108 P HA 0.041 nan 4.420 nan 0.000 0.272 108 P C -0.820 176.518 177.300 0.063 0.000 1.223 108 P CA -0.461 62.656 63.100 0.028 0.000 0.784 108 P CB 0.468 32.159 31.700 -0.016 0.000 0.923 109 L N 1.863 123.130 121.223 0.073 0.000 2.483 109 L HA -0.065 4.275 4.340 -0.000 0.000 0.277 109 L C 1.459 178.386 176.870 0.095 0.000 1.248 109 L CA 1.049 55.947 54.840 0.096 0.000 0.825 109 L CB -0.535 41.573 42.059 0.082 0.000 1.096 109 L HN 0.599 nan 8.230 nan 0.000 0.512 110 Q N -1.414 118.449 119.800 0.105 0.000 2.282 110 Q HA -0.297 4.043 4.340 -0.000 0.000 0.182 110 Q C 0.029 176.101 176.000 0.121 0.000 0.609 110 Q CA 1.425 57.288 55.803 0.100 0.000 1.397 110 Q CB -1.387 27.400 28.738 0.083 0.000 1.458 110 Q HN 0.732 nan 8.270 nan 0.000 0.852 111 H N 0.597 119.657 119.070 -0.017 0.000 2.467 111 H HA 0.211 4.767 4.556 -0.000 0.000 0.331 111 H C 0.262 175.515 175.328 -0.125 0.000 1.120 111 H CA -0.367 55.630 56.048 -0.085 0.000 1.270 111 H CB 0.686 30.357 29.762 -0.152 0.000 1.466 111 H HN 0.237 nan 8.280 nan 0.000 0.504 112 H N 2.818 121.688 119.070 -0.334 0.000 3.140 112 H HA -0.005 4.551 4.556 -0.000 0.000 0.316 112 H C -0.705 174.522 175.328 -0.169 0.000 0.986 112 H CA 0.290 56.196 56.048 -0.237 0.000 1.397 112 H CB 0.080 29.674 29.762 -0.280 0.000 1.377 112 H HN 0.544 nan 8.280 nan 0.000 0.585 113 N N 2.188 120.853 118.700 -0.059 0.000 2.416 113 N HA 0.342 5.082 4.740 -0.000 0.000 0.276 113 N C -1.758 173.642 175.510 -0.183 0.000 1.261 113 N CA -0.971 52.011 53.050 -0.113 0.000 0.790 113 N CB 1.455 39.852 38.487 -0.151 0.000 1.554 113 N HN 0.399 nan 8.380 nan 0.000 0.481 114 L N 3.176 124.279 121.223 -0.200 0.000 2.283 114 L HA 0.471 4.811 4.340 -0.000 0.000 0.281 114 L C -1.029 175.610 176.870 -0.385 0.000 1.033 114 L CA -0.538 54.144 54.840 -0.263 0.000 0.848 114 L CB 0.650 42.614 42.059 -0.158 0.000 1.226 114 L HN 0.502 nan 8.230 nan 0.000 0.429 115 L N 5.144 126.018 121.223 -0.581 0.000 2.360 115 L HA 0.354 4.694 4.340 -0.000 0.000 0.276 115 L C -0.314 176.269 176.870 -0.478 0.000 1.121 115 L CA 0.309 54.728 54.840 -0.703 0.000 0.845 115 L CB 1.270 42.710 42.059 -1.032 0.000 1.143 115 L HN 0.275 nan 8.230 nan 0.000 0.452 116 V N 3.745 123.410 119.914 -0.415 0.000 2.394 116 V HA 0.257 4.377 4.120 -0.000 0.000 0.282 116 V C -0.137 175.826 176.094 -0.217 0.000 1.031 116 V CA -0.694 61.390 62.300 -0.361 0.000 0.881 116 V CB 1.430 32.810 31.823 -0.740 0.000 0.982 116 V HN 0.869 nan 8.190 nan 0.000 0.451 117 c N 5.266 123.920 118.600 0.089 0.000 2.258 117 c HA 0.583 5.153 4.570 -0.000 0.000 0.321 117 c C 0.730 174.781 174.090 -0.064 0.000 1.168 117 c CA -0.384 55.931 56.329 -0.023 0.000 1.531 117 c CB -0.299 42.086 42.510 -0.208 0.000 2.095 117 c HN 0.945 nan 8.230 nan 0.000 0.449 118 S N 4.576 120.239 115.700 -0.062 0.000 2.489 118 S HA 0.640 5.110 4.470 -0.000 0.000 0.277 118 S C -0.528 174.098 174.600 0.043 0.000 1.230 118 S CA -0.345 57.877 58.200 0.037 0.000 1.053 118 S CB 0.548 63.840 63.200 0.154 0.000 0.955 118 S HN 0.704 nan 8.310 nan 0.000 0.488 119 V N 5.843 125.795 119.914 0.064 0.000 2.350 119 V HA 0.582 4.702 4.120 -0.000 0.000 0.285 119 V C 0.051 176.298 176.094 0.256 0.000 1.014 119 V CA -0.593 61.741 62.300 0.057 0.000 0.831 119 V CB 0.891 32.657 31.823 -0.096 0.000 1.000 119 V HN 0.984 nan 8.190 nan 0.000 0.433 120 S N 2.326 118.176 115.700 0.249 0.000 2.671 120 S HA 0.825 5.295 4.470 -0.000 0.000 0.299 120 S C 0.796 175.565 174.600 0.282 0.000 1.116 120 S CA -0.139 58.228 58.200 0.279 0.000 0.912 120 S CB 1.789 65.083 63.200 0.156 0.000 1.130 120 S HN 2.062 nan 8.310 nan 0.000 0.501 121 G N 0.461 109.353 108.800 0.153 0.000 2.258 121 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.274 121 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.274 121 G C -0.187 174.822 174.900 0.182 0.000 1.021 121 G CA 0.904 46.072 45.100 0.114 0.000 0.798 121 G HN 1.357 nan 8.290 nan 0.000 0.507 122 F N -1.871 118.135 119.950 0.094 0.000 2.410 122 F HA 0.895 5.422 4.527 -0.000 0.000 0.324 122 F C -0.171 175.822 175.800 0.322 0.000 1.093 122 F CA -2.861 55.179 58.000 0.067 0.000 1.028 122 F CB 1.013 39.843 39.000 -0.283 0.000 1.309 122 F HN 0.205 nan 8.300 nan 0.000 0.499 123 Y N 0.369 120.925 120.300 0.427 0.000 2.465 123 Y HA 0.442 4.992 4.550 0.000 0.000 0.323 123 Y C -3.125 173.119 175.900 0.574 0.000 1.191 123 Y CA -2.569 55.825 58.100 0.489 0.000 1.082 123 Y CB 1.841 40.535 38.460 0.391 0.000 1.334 123 Y HN 0.418 nan 8.280 nan 0.000 0.449 124 P HA 0.242 nan 4.420 nan 0.000 0.274 124 P C 0.511 177.625 177.300 -0.310 0.000 1.260 124 P CA 0.674 63.458 63.100 -0.528 0.000 0.793 124 P CB 0.870 32.413 31.700 -0.261 0.000 1.048 125 G N -0.507 107.728 108.800 -0.941 0.000 2.443 125 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.219 125 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.219 125 G C 0.760 175.459 174.900 -0.336 0.000 1.131 125 G CA 0.406 44.763 45.100 -1.239 0.000 0.775 125 G HN 0.581 nan 8.290 nan 0.000 0.547 126 S N 0.090 115.667 115.700 -0.205 0.000 2.555 126 S HA 0.336 4.806 4.470 -0.000 0.000 0.293 126 S C -0.305 174.322 174.600 0.044 0.000 1.248 126 S CA -0.089 58.059 58.200 -0.086 0.000 1.096 126 S CB -0.239 62.901 63.200 -0.100 0.000 0.881 126 S HN 0.297 nan 8.310 nan 0.000 0.498 127 I N 3.624 124.198 120.570 0.007 0.000 2.908 127 I HA 0.458 4.628 4.170 -0.000 0.000 0.300 127 I C -1.654 174.420 176.117 -0.072 0.000 1.385 127 I CA -0.575 60.706 61.300 -0.033 0.000 1.004 127 I CB 2.043 39.907 38.000 -0.227 0.000 1.309 127 I HN 0.579 nan 8.210 nan 0.000 0.449 128 E N 5.186 125.330 120.200 -0.092 0.000 2.246 128 E HA 0.577 4.927 4.350 -0.000 0.000 0.266 128 E C -1.631 174.904 176.600 -0.108 0.000 0.880 128 E CA -0.758 55.596 56.400 -0.077 0.000 0.762 128 E CB 2.995 32.667 29.700 -0.048 0.000 1.180 128 E HN 0.242 nan 8.360 nan 0.000 0.416 129 V N 3.296 123.143 119.914 -0.111 0.000 2.531 129 V HA 0.496 4.616 4.120 -0.000 0.000 0.301 129 V C -0.303 175.696 176.094 -0.158 0.000 1.034 129 V CA -0.719 61.483 62.300 -0.163 0.000 0.865 129 V CB 1.651 33.364 31.823 -0.184 0.000 0.995 129 V HN 0.590 nan 8.190 nan 0.000 0.424 130 R N 2.571 122.954 120.500 -0.195 0.000 2.807 130 R HA 0.550 4.890 4.340 -0.000 0.000 0.276 130 R C -1.724 174.376 176.300 -0.334 0.000 0.979 130 R CA -0.634 55.336 56.100 -0.217 0.000 0.928 130 R CB 2.598 32.784 30.300 -0.191 0.000 1.191 130 R HN 0.612 nan 8.270 nan 0.000 0.471 131 W N 1.418 122.532 121.300 -0.311 0.000 2.570 131 W HA 0.489 5.149 4.660 0.000 0.000 0.337 131 W C -0.746 175.495 176.519 -0.463 0.000 1.067 131 W CA -0.277 56.948 57.345 -0.200 0.000 1.229 131 W CB 1.208 30.615 29.460 -0.089 0.000 1.355 131 W HN 0.324 nan 8.180 nan 0.000 0.555 132 F N 2.425 122.630 119.950 0.425 0.000 2.565 132 F HA 0.499 5.026 4.527 -0.000 0.000 0.313 132 F C 0.058 175.997 175.800 0.231 0.000 1.091 132 F CA -1.267 56.878 58.000 0.243 0.000 0.915 132 F CB 1.816 40.894 39.000 0.130 0.000 1.208 132 F HN -0.009 nan 8.300 nan 0.000 0.453 133 R N 2.731 123.382 120.500 0.251 0.000 2.388 133 R HA 0.280 4.620 4.340 -0.000 0.000 0.314 133 R C -0.611 175.676 176.300 -0.022 0.000 0.959 133 R CA -0.410 55.660 56.100 -0.050 0.000 0.851 133 R CB 0.754 31.019 30.300 -0.059 0.000 1.168 133 R HN 0.812 nan 8.270 nan 0.000 0.472 134 N N 2.645 121.296 118.700 -0.082 0.000 2.699 134 N HA -0.241 4.499 4.740 -0.000 0.000 0.256 134 N C 0.779 176.299 175.510 0.018 0.000 0.993 134 N CA 1.605 54.632 53.050 -0.039 0.000 0.759 134 N CB -0.896 37.554 38.487 -0.062 0.000 0.906 134 N HN 1.081 nan 8.380 nan 0.000 0.541 135 G N -1.600 107.233 108.800 0.054 0.000 2.267 135 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.257 135 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.257 135 G C -0.154 174.844 174.900 0.163 0.000 0.998 135 G CA 0.461 45.580 45.100 0.032 0.000 0.620 135 G HN 0.449 nan 8.290 nan 0.000 0.529 136 Q N 0.867 120.802 119.800 0.225 0.000 2.271 136 Q HA 0.477 4.817 4.340 -0.000 0.000 0.258 136 Q C 0.068 176.265 176.000 0.329 0.000 0.936 136 Q CA -0.506 55.449 55.803 0.253 0.000 0.909 136 Q CB 1.718 30.528 28.738 0.120 0.000 1.253 136 Q HN 0.670 nan 8.270 nan 0.000 0.440 137 E N 2.432 122.791 120.200 0.265 0.000 2.366 137 E HA -0.029 4.321 4.350 -0.000 0.000 0.266 137 E C -0.645 175.876 176.600 -0.132 0.000 1.015 137 E CA 0.059 56.329 56.400 -0.217 0.000 0.906 137 E CB 0.618 30.157 29.700 -0.269 0.000 0.979 137 E HN 0.229 nan 8.360 nan 0.000 0.443 138 E N 4.614 124.720 120.200 -0.157 0.000 2.046 138 E HA 0.078 4.428 4.350 -0.000 0.000 0.279 138 E C -0.132 176.439 176.600 -0.050 0.000 0.989 138 E CA -0.143 56.233 56.400 -0.040 0.000 0.798 138 E CB 1.311 31.034 29.700 0.038 0.000 1.086 138 E HN 0.517 nan 8.360 nan 0.000 0.399 139 K N 0.884 121.257 120.400 -0.044 0.000 2.323 139 K HA 0.161 4.481 4.320 -0.000 0.000 0.197 139 K C 0.788 177.375 176.600 -0.022 0.000 1.043 139 K CA 0.110 56.376 56.287 -0.034 0.000 0.997 139 K CB 0.672 33.153 32.500 -0.032 0.000 0.807 139 K HN 0.283 nan 8.250 nan 0.000 0.497 140 A N 0.365 123.170 122.820 -0.026 0.000 2.279 140 A HA 0.552 4.872 4.320 -0.000 0.000 0.303 140 A C 0.741 178.293 177.584 -0.052 0.000 1.108 140 A CA 0.179 52.196 52.037 -0.032 0.000 0.830 140 A CB 0.280 19.264 19.000 -0.028 0.000 1.106 140 A HN 0.351 nan 8.150 nan 0.000 0.493 141 G N -0.499 108.265 108.800 -0.060 0.000 2.273 141 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.280 141 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.280 141 G C -0.083 174.748 174.900 -0.115 0.000 1.047 141 G CA 0.287 45.333 45.100 -0.089 0.000 0.869 141 G HN 1.413 nan 8.290 nan 0.000 0.502 142 V N 0.520 120.391 119.914 -0.072 0.000 2.311 142 V HA 0.462 4.582 4.120 -0.000 0.000 0.275 142 V C 0.540 176.617 176.094 -0.029 0.000 1.022 142 V CA -0.800 61.470 62.300 -0.049 0.000 0.830 142 V CB 1.764 33.608 31.823 0.034 0.000 1.012 142 V HN 0.248 nan 8.190 nan 0.000 0.452 143 V N 4.491 124.378 119.914 -0.046 0.000 2.334 143 V HA 0.446 4.566 4.120 -0.000 0.000 0.267 143 V C 0.413 176.508 176.094 0.002 0.000 1.040 143 V CA 0.133 62.415 62.300 -0.029 0.000 0.866 143 V CB 1.273 33.065 31.823 -0.052 0.000 1.019 143 V HN 0.852 nan 8.190 nan 0.000 0.468 144 S N 2.946 118.656 115.700 0.016 0.000 2.568 144 S HA 0.451 4.921 4.470 -0.000 0.000 0.302 144 S C 1.218 175.834 174.600 0.026 0.000 1.082 144 S CA 0.142 58.361 58.200 0.032 0.000 1.009 144 S CB 2.024 65.249 63.200 0.042 0.000 1.069 144 S HN 0.907 nan 8.310 nan 0.000 0.500 145 T N 0.727 115.303 114.554 0.036 0.000 3.043 145 T HA 0.475 4.825 4.350 -0.000 0.000 0.263 145 T C 1.233 175.956 174.700 0.038 0.000 1.094 145 T CA 0.662 62.783 62.100 0.035 0.000 1.127 145 T CB -0.898 67.997 68.868 0.045 0.000 0.905 145 T HN 1.746 nan 8.240 nan 0.000 0.490 146 G N 1.159 109.986 108.800 0.045 0.000 2.728 146 G HA2 0.000 3.960 3.960 -0.000 0.000 0.294 146 G HA3 0.000 3.960 3.960 -0.000 0.000 0.294 146 G C -0.800 174.142 174.900 0.069 0.000 1.342 146 G CA -0.532 44.595 45.100 0.044 0.000 0.866 146 G HN 0.767 nan 8.290 nan 0.000 0.534 147 L N 0.231 121.496 121.223 0.069 0.000 2.410 147 L HA 0.691 5.031 4.340 -0.000 0.000 0.273 147 L C 0.452 177.398 176.870 0.127 0.000 1.152 147 L CA -0.043 54.861 54.840 0.107 0.000 0.855 147 L CB 0.290 42.379 42.059 0.049 0.000 1.129 147 L HN 0.476 nan 8.230 nan 0.000 0.463 148 I N 4.884 125.545 120.570 0.153 0.000 2.406 148 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 148 I C -0.326 175.830 176.117 0.065 0.000 0.999 148 I CA -0.584 60.771 61.300 0.092 0.000 1.124 148 I CB 1.707 39.734 38.000 0.046 0.000 1.289 148 I HN 0.614 nan 8.210 nan 0.000 0.441 149 Q N 5.216 124.989 119.800 -0.045 0.000 2.296 149 Q HA 0.255 4.595 4.340 -0.000 0.000 0.257 149 Q C 0.352 176.175 176.000 -0.295 0.000 0.942 149 Q CA -0.439 55.148 55.803 -0.361 0.000 0.939 149 Q CB 0.986 29.531 28.738 -0.322 0.000 1.198 149 Q HN 0.539 nan 8.270 nan 0.000 0.429 150 N N 2.806 121.294 118.700 -0.353 0.000 2.457 150 N HA 0.019 4.759 4.740 -0.000 0.000 0.180 150 N C 0.777 176.180 175.510 -0.177 0.000 1.050 150 N CA 0.997 53.925 53.050 -0.204 0.000 0.906 150 N CB 0.551 38.942 38.487 -0.160 0.000 0.968 150 N HN 0.907 nan 8.380 nan 0.000 0.445 151 G N 1.602 110.253 108.800 -0.247 0.000 2.176 151 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.232 151 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.232 151 G C -0.175 174.654 174.900 -0.118 0.000 0.986 151 G CA 0.424 45.415 45.100 -0.182 0.000 0.643 151 G HN 0.518 nan 8.290 nan 0.000 0.522 152 D N -1.841 118.506 120.400 -0.088 0.000 2.891 152 D HA 0.334 4.974 4.640 -0.000 0.000 0.332 152 D C 0.602 177.032 176.300 0.217 0.000 1.369 152 D CA -1.134 52.917 54.000 0.085 0.000 0.827 152 D CB -0.937 39.895 40.800 0.052 0.000 1.141 152 D HN 0.598 nan 8.370 nan 0.000 0.464 153 W N 0.373 121.602 121.300 -0.119 0.000 4.141 153 W HA -0.233 4.427 4.660 0.000 0.000 0.336 153 W C -0.121 176.431 176.519 0.054 0.000 1.258 153 W CA 0.996 58.308 57.345 -0.056 0.000 0.747 153 W CB -2.614 26.748 29.460 -0.164 0.000 2.338 153 W HN 0.355 nan 8.180 nan 0.000 1.410 154 T N -3.219 111.321 114.554 -0.023 0.000 2.909 154 T HA 0.806 5.156 4.350 -0.000 0.000 0.299 154 T C -0.575 173.860 174.700 -0.441 0.000 1.073 154 T CA -0.953 61.119 62.100 -0.046 0.000 0.999 154 T CB 2.260 71.126 68.868 -0.004 0.000 1.098 154 T HN -0.071 nan 8.240 nan 0.000 0.477 155 F N 0.661 120.306 119.950 -0.509 0.000 2.613 155 F HA 0.800 5.327 4.527 -0.000 0.000 0.342 155 F C 0.235 175.567 175.800 -0.781 0.000 1.066 155 F CA -0.733 56.835 58.000 -0.720 0.000 1.002 155 F CB 2.076 40.439 39.000 -1.062 0.000 1.319 155 F HN 0.941 nan 8.300 nan 0.000 0.495 156 Q N -0.536 119.153 119.800 -0.186 0.000 2.578 156 Q HA 0.629 4.969 4.340 -0.000 0.000 0.284 156 Q C -1.777 174.361 176.000 0.231 0.000 0.960 156 Q CA -0.965 54.910 55.803 0.120 0.000 0.809 156 Q CB 2.413 31.198 28.738 0.079 0.000 1.462 156 Q HN 0.647 nan 8.270 nan 0.000 0.392 157 T N 1.321 116.047 114.554 0.287 0.000 3.193 157 T HA 0.526 4.876 4.350 -0.000 0.000 0.332 157 T C -2.069 172.706 174.700 0.125 0.000 1.208 157 T CA -0.467 61.746 62.100 0.189 0.000 1.080 157 T CB 1.207 70.200 68.868 0.208 0.000 1.180 157 T HN 0.483 nan 8.240 nan 0.000 0.469 158 L N 4.917 126.194 121.223 0.089 0.000 2.280 158 L HA 0.647 4.987 4.340 -0.000 0.000 0.287 158 L C -0.389 176.519 176.870 0.063 0.000 1.023 158 L CA -0.494 54.384 54.840 0.064 0.000 0.819 158 L CB 1.733 43.827 42.059 0.059 0.000 1.212 158 L HN 0.489 nan 8.230 nan 0.000 0.420 159 V N 4.828 124.792 119.914 0.083 0.000 2.326 159 V HA 0.477 4.597 4.120 -0.000 0.000 0.281 159 V C 0.211 176.476 176.094 0.284 0.000 1.015 159 V CA -0.509 61.886 62.300 0.159 0.000 0.823 159 V CB 1.137 33.045 31.823 0.142 0.000 1.009 159 V HN 0.688 nan 8.190 nan 0.000 0.436 160 M N 5.304 124.974 119.600 0.117 0.000 2.367 160 M HA 0.617 5.097 4.480 -0.000 0.000 0.339 160 M C -0.899 175.258 176.300 -0.238 0.000 1.177 160 M CA -0.698 54.577 55.300 -0.042 0.000 1.068 160 M CB 1.896 34.437 32.600 -0.099 0.000 1.602 160 M HN 0.447 nan 8.290 nan 0.000 0.457 161 L N 2.175 123.027 121.223 -0.618 0.000 2.356 161 L HA 0.423 4.763 4.340 -0.000 0.000 0.277 161 L C -0.756 175.775 176.870 -0.565 0.000 0.996 161 L CA -0.133 54.221 54.840 -0.810 0.000 0.822 161 L CB 1.661 42.715 42.059 -1.675 0.000 1.256 161 L HN 0.619 nan 8.230 nan 0.000 0.413 162 E N 3.234 123.215 120.200 -0.365 0.000 2.316 162 E HA 0.468 4.818 4.350 -0.000 0.000 0.275 162 E C -0.497 175.947 176.600 -0.261 0.000 1.029 162 E CA -0.095 56.147 56.400 -0.264 0.000 0.871 162 E CB 0.812 30.408 29.700 -0.174 0.000 1.022 162 E HN 0.718 nan 8.360 nan 0.000 0.418 163 T N -1.812 112.594 114.554 -0.246 0.000 2.816 163 T HA 0.499 4.849 4.350 -0.000 0.000 0.299 163 T C -0.647 174.004 174.700 -0.081 0.000 1.230 163 T CA -0.817 61.170 62.100 -0.189 0.000 1.007 163 T CB 1.453 70.064 68.868 -0.428 0.000 1.289 163 T HN 0.124 nan 8.240 nan 0.000 0.508 164 V N 2.755 122.677 119.914 0.012 0.000 2.564 164 V HA 0.383 4.503 4.120 -0.000 0.000 0.259 164 V C -2.469 173.701 176.094 0.126 0.000 0.936 164 V CA -1.531 60.799 62.300 0.050 0.000 0.867 164 V CB 1.082 32.935 31.823 0.050 0.000 1.076 164 V HN 0.860 nan 8.190 nan 0.000 0.476 165 P HA 0.135 nan 4.420 nan 0.000 0.263 165 P C -0.530 176.893 177.300 0.205 0.000 1.195 165 P CA 0.096 63.376 63.100 0.299 0.000 0.762 165 P CB 0.818 32.764 31.700 0.409 0.000 0.799 166 R N 1.755 122.366 120.500 0.185 0.000 2.532 166 R HA 0.312 4.652 4.340 -0.000 0.000 0.295 166 R C 0.401 176.750 176.300 0.082 0.000 0.968 166 R CA -0.969 55.195 56.100 0.107 0.000 0.916 166 R CB 1.134 31.482 30.300 0.080 0.000 1.124 166 R HN 0.428 nan 8.270 nan 0.000 0.463 167 S N 0.371 116.100 115.700 0.047 0.000 2.575 167 S HA 0.220 4.690 4.470 -0.000 0.000 0.295 167 S C 1.248 175.849 174.600 0.001 0.000 1.267 167 S CA 1.621 59.829 58.200 0.014 0.000 1.074 167 S CB -0.044 63.159 63.200 0.005 0.000 0.829 167 S HN 0.808 nan 8.310 nan 0.000 0.497 168 G N 3.864 112.651 108.800 -0.022 0.000 2.259 168 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.217 168 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.217 168 G C -0.149 174.730 174.900 -0.035 0.000 1.001 168 G CA 0.009 45.091 45.100 -0.029 0.000 0.627 168 G HN 0.700 nan 8.290 nan 0.000 0.501 169 E N 0.188 120.379 120.200 -0.016 0.000 2.413 169 E HA 0.393 4.743 4.350 -0.000 0.000 0.263 169 E C -0.416 176.147 176.600 -0.062 0.000 1.015 169 E CA 0.296 56.658 56.400 -0.064 0.000 0.916 169 E CB 1.838 31.522 29.700 -0.027 0.000 0.947 169 E HN 0.149 nan 8.360 nan 0.000 0.440 170 V N 4.292 124.124 119.914 -0.138 0.000 2.380 170 V HA 0.171 4.291 4.120 -0.000 0.000 0.286 170 V C -1.192 174.898 176.094 -0.006 0.000 1.015 170 V CA -0.633 61.662 62.300 -0.008 0.000 0.834 170 V CB 0.191 32.014 31.823 0.001 0.000 1.009 170 V HN 0.524 nan 8.190 nan 0.000 0.428 171 Y N 2.242 122.741 120.300 0.331 0.000 2.308 171 Y HA 0.606 5.156 4.550 -0.000 0.000 0.329 171 Y C 0.917 177.084 175.900 0.445 0.000 1.111 171 Y CA -0.304 58.055 58.100 0.432 0.000 1.179 171 Y CB 1.750 40.511 38.460 0.501 0.000 1.201 171 Y HN 0.476 nan 8.280 nan 0.000 0.483 172 T N 2.308 117.203 114.554 0.568 0.000 2.841 172 T HA 0.226 4.576 4.350 -0.000 0.000 0.285 172 T C -1.278 173.539 174.700 0.194 0.000 0.991 172 T CA -0.613 61.691 62.100 0.341 0.000 0.966 172 T CB 0.936 69.927 68.868 0.205 0.000 0.962 172 T HN 0.760 nan 8.240 nan 0.000 0.438 173 c N 4.796 123.303 118.600 -0.156 0.000 2.223 173 c HA 0.499 5.069 4.570 -0.000 0.000 0.324 173 c C 0.281 174.223 174.090 -0.246 0.000 1.196 173 c CA -0.403 55.571 56.329 -0.591 0.000 1.628 173 c CB -0.882 41.094 42.510 -0.890 0.000 2.229 173 c HN 0.923 nan 8.230 nan 0.000 0.486 174 Q N 4.366 124.100 119.800 -0.110 0.000 2.257 174 Q HA 0.659 4.999 4.340 -0.000 0.000 0.255 174 Q C -1.272 174.672 176.000 -0.092 0.000 0.920 174 Q CA -0.341 55.449 55.803 -0.020 0.000 0.927 174 Q CB 1.447 30.289 28.738 0.174 0.000 1.229 174 Q HN 0.708 nan 8.270 nan 0.000 0.433 175 V N 3.832 123.688 119.914 -0.098 0.000 2.540 175 V HA 0.406 4.526 4.120 -0.000 0.000 0.302 175 V C -0.847 175.200 176.094 -0.078 0.000 1.035 175 V CA -0.721 61.504 62.300 -0.125 0.000 0.873 175 V CB 1.901 33.619 31.823 -0.176 0.000 0.992 175 V HN 0.824 nan 8.190 nan 0.000 0.428 176 E N 3.564 123.722 120.200 -0.069 0.000 2.199 176 E HA 0.566 4.916 4.350 -0.000 0.000 0.265 176 E C -1.176 175.426 176.600 0.004 0.000 0.882 176 E CA -0.589 55.793 56.400 -0.029 0.000 0.759 176 E CB 2.005 31.690 29.700 -0.024 0.000 1.148 176 E HN 0.764 nan 8.360 nan 0.000 0.412 177 H N 3.908 122.916 119.070 -0.104 0.000 3.086 177 H HA 0.141 4.697 4.556 -0.000 0.000 0.353 177 H C -2.324 172.980 175.328 -0.040 0.000 1.134 177 H CA -1.915 54.072 56.048 -0.100 0.000 1.248 177 H CB 2.322 31.984 29.762 -0.167 0.000 1.878 177 H HN 0.316 nan 8.280 nan 0.000 0.527 178 P HA -0.142 nan 4.420 nan 0.000 0.231 178 P C 0.843 178.006 177.300 -0.228 0.000 1.154 178 P CA 1.130 64.019 63.100 -0.351 0.000 0.762 178 P CB 0.021 31.520 31.700 -0.335 0.000 0.790 179 S N -2.423 113.194 115.700 -0.139 0.000 2.511 179 S HA 0.167 4.637 4.470 -0.000 0.000 0.214 179 S C 0.592 175.255 174.600 0.105 0.000 0.997 179 S CA -0.260 58.011 58.200 0.119 0.000 0.908 179 S CB -0.056 63.377 63.200 0.388 0.000 0.803 179 S HN -0.067 nan 8.310 nan 0.000 0.504 180 V N 2.470 122.429 119.914 0.074 0.000 2.656 180 V HA 0.368 4.488 4.120 -0.000 0.000 0.307 180 V C 1.431 177.533 176.094 0.015 0.000 1.051 180 V CA -0.204 62.125 62.300 0.048 0.000 0.893 180 V CB 1.963 33.818 31.823 0.053 0.000 0.999 180 V HN 0.531 nan 8.190 nan 0.000 0.426 181 T N 0.652 115.212 114.554 0.010 0.000 2.639 181 T HA -0.045 4.305 4.350 -0.000 0.000 0.261 181 T C 0.871 175.568 174.700 -0.004 0.000 1.053 181 T CA 1.158 63.259 62.100 0.000 0.000 1.158 181 T CB -0.193 68.677 68.868 0.002 0.000 0.863 181 T HN 0.795 nan 8.240 nan 0.000 0.413 182 S N 3.144 118.842 115.700 -0.004 0.000 2.462 182 S HA 0.533 5.003 4.470 -0.000 0.000 0.294 182 S C -2.792 171.801 174.600 -0.012 0.000 1.144 182 S CA -1.752 56.442 58.200 -0.010 0.000 1.088 182 S CB 1.035 64.228 63.200 -0.012 0.000 1.009 182 S HN 0.378 nan 8.310 nan 0.000 0.484 183 P HA -0.023 nan 4.420 nan 0.000 0.261 183 P C -0.443 176.841 177.300 -0.027 0.000 1.165 183 P CA 0.045 63.132 63.100 -0.021 0.000 0.759 183 P CB 0.328 32.015 31.700 -0.021 0.000 0.772 184 L N 3.129 124.333 121.223 -0.032 0.000 2.436 184 L HA 0.389 4.729 4.340 -0.000 0.000 0.265 184 L C 1.237 178.080 176.870 -0.046 0.000 1.168 184 L CA 0.201 55.020 54.840 -0.035 0.000 0.815 184 L CB 0.608 42.642 42.059 -0.042 0.000 1.109 184 L HN 0.548 nan 8.230 nan 0.000 0.462 185 T N -0.306 114.226 114.554 -0.038 0.000 2.923 185 T HA 0.640 4.990 4.350 -0.000 0.000 0.311 185 T C -0.948 173.743 174.700 -0.015 0.000 1.183 185 T CA -0.799 61.278 62.100 -0.037 0.000 1.020 185 T CB 1.967 70.811 68.868 -0.041 0.000 1.165 185 T HN 0.459 nan 8.240 nan 0.000 0.482 186 V N 0.968 120.879 119.914 -0.005 0.000 2.891 186 V HA 0.692 4.812 4.120 -0.000 0.000 0.304 186 V C -1.603 174.550 176.094 0.098 0.000 1.171 186 V CA -0.571 61.754 62.300 0.041 0.000 0.943 186 V CB 2.073 33.917 31.823 0.036 0.000 1.037 186 V HN 1.132 nan 8.190 nan 0.000 0.427 187 E N 4.157 124.446 120.200 0.148 0.000 2.299 187 E HA 0.590 4.940 4.350 -0.000 0.000 0.260 187 E C -1.889 174.923 176.600 0.352 0.000 0.944 187 E CA -0.677 55.864 56.400 0.236 0.000 0.815 187 E CB 2.731 32.526 29.700 0.158 0.000 1.252 187 E HN 0.701 nan 8.360 nan 0.000 0.418 188 W N 1.165 122.588 121.300 0.205 0.000 3.042 188 W HA 0.349 5.009 4.660 -0.000 0.000 0.337 188 W C -1.213 175.432 176.519 0.210 0.000 1.086 188 W CA -0.466 56.998 57.345 0.198 0.000 1.236 188 W CB 1.143 30.739 29.460 0.226 0.000 1.381 188 W HN 0.339 nan 8.180 nan 0.000 0.472 189 R N 4.019 124.198 120.500 -0.535 0.000 2.349 189 R HA 0.729 5.069 4.340 -0.000 0.000 0.299 189 R C 0.395 176.064 176.300 -1.052 0.000 1.027 189 R CA -0.500 55.292 56.100 -0.512 0.000 0.958 189 R CB 1.471 31.584 30.300 -0.311 0.000 1.047 189 R HN 0.529 nan 8.270 nan 0.000 0.468 190 A N 0.000 122.450 122.820 -0.617 0.000 2.254 190 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 190 A CA 0.000 51.722 52.037 -0.525 0.000 0.836 190 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486