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 3npz_1_C DATA FIRST_RESID 1 DATA SEQUENCE QSPPGKPEIH KcRSPDKETF TcWWNPGTDG GLPTNYSLTY SKEGEKTTYE DATA SEQUENCE cPDYKTSGPN ScFFSKQYTS IWKIYIITVN ATNQMGSSSS DPLYVDVTYI DATA SEQUENCE VEPEPPRNLT LEVKQXXXKK TYLWVKWSPP TITDVKTGWF TMEYEIRLKP DATA SEQUENCE EXXEEWEIHF TGHQTQFKVF DLYPGQKYLV QTRCKPDHGY WSRWSQESSV DATA SEQUENCE EMPN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.997 176.000 -0.005 0.000 1.003 1 Q CA 0.000 55.803 55.803 -0.001 0.000 1.022 1 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 2 S N 1.497 117.194 115.700 -0.004 0.000 2.686 2 S HA 0.798 5.275 4.470 0.012 0.000 0.270 2 S C -2.335 172.258 174.600 -0.011 0.000 1.194 2 S CA -1.232 56.963 58.200 -0.009 0.000 0.990 2 S CB 0.585 63.781 63.200 -0.007 0.000 1.029 2 S HN 0.559 nan 8.310 nan 0.000 0.560 3 P HA 0.386 nan 4.420 nan 0.000 0.212 3 P C -2.621 174.673 177.300 -0.011 0.000 1.860 3 P CA -1.718 61.368 63.100 -0.023 0.000 1.135 3 P CB 0.287 31.955 31.700 -0.054 0.000 1.801 4 P HA 0.076 nan 4.420 nan 0.000 0.237 4 P C 0.981 178.298 177.300 0.028 0.000 1.701 4 P CA 0.212 63.320 63.100 0.014 0.000 0.955 4 P CB -0.478 31.234 31.700 0.019 0.000 1.937 5 G N 1.852 110.664 108.800 0.021 0.000 2.151 5 G HA2 -0.120 3.847 3.960 0.012 0.000 0.269 5 G HA3 -0.120 3.847 3.960 0.012 0.000 0.269 5 G C 0.171 175.108 174.900 0.062 0.000 1.069 5 G CA -0.289 44.840 45.100 0.048 0.000 1.080 5 G HN 0.285 nan 8.290 nan 0.000 0.405 6 K N 3.672 124.124 120.400 0.086 0.000 2.805 6 K HA 0.191 4.518 4.320 0.012 0.000 0.227 6 K C -2.446 174.219 176.600 0.110 0.000 1.207 6 K CA -1.285 55.052 56.287 0.083 0.000 1.153 6 K CB 1.251 33.795 32.500 0.072 0.000 1.688 6 K HN 0.288 nan 8.250 nan 0.000 0.467 7 P HA 0.006 nan 4.420 nan 0.000 0.274 7 P C -0.647 176.738 177.300 0.141 0.000 1.291 7 P CA -0.326 62.866 63.100 0.153 0.000 0.815 7 P CB 0.595 32.373 31.700 0.130 0.000 0.897 8 E N 4.447 124.741 120.200 0.157 0.000 2.220 8 E HA 0.075 4.432 4.350 0.012 0.000 0.272 8 E C -0.321 176.415 176.600 0.227 0.000 1.099 8 E CA -0.176 56.323 56.400 0.165 0.000 0.907 8 E CB -0.075 29.716 29.700 0.152 0.000 1.022 8 E HN 0.225 nan 8.360 nan 0.000 0.428 9 I N 6.708 127.409 120.570 0.217 0.000 2.406 9 I HA 0.015 4.192 4.170 0.012 0.000 0.293 9 I C 0.846 177.145 176.117 0.303 0.000 1.101 9 I CA 0.197 61.661 61.300 0.274 0.000 1.334 9 I CB -0.244 37.880 38.000 0.206 0.000 1.421 9 I HN 0.815 nan 8.210 nan 0.000 0.513 10 H N 9.158 128.373 119.070 0.242 0.000 2.419 10 H HA -0.055 4.508 4.556 0.012 0.000 0.297 10 H C 0.419 175.859 175.328 0.188 0.000 1.044 10 H CA 2.090 58.258 56.048 0.199 0.000 1.178 10 H CB 0.371 30.273 29.762 0.233 0.000 1.407 10 H HN 0.640 nan 8.280 nan 0.000 0.574 11 K N -1.719 118.843 120.400 0.270 0.000 2.607 11 K HA 0.453 4.779 4.320 0.012 0.000 0.287 11 K C -1.713 175.080 176.600 0.321 0.000 0.996 11 K CA -0.727 55.656 56.287 0.160 0.000 0.876 11 K CB 1.084 33.548 32.500 -0.059 0.000 1.496 11 K HN 0.227 nan 8.250 nan 0.000 0.415 12 c N 0.952 119.684 118.600 0.220 0.000 2.507 12 c HA 0.732 5.308 4.570 0.012 0.000 0.319 12 c C -0.719 173.497 174.090 0.211 0.000 1.208 12 c CA -0.779 55.686 56.329 0.227 0.000 1.619 12 c CB 1.189 43.823 42.510 0.207 0.000 2.230 12 c HN 0.682 nan 8.230 nan 0.000 0.492 13 R N 1.083 121.735 120.500 0.253 0.000 2.808 13 R HA 0.763 5.110 4.340 0.012 0.000 0.272 13 R C -1.030 175.402 176.300 0.220 0.000 0.995 13 R CA -0.379 55.864 56.100 0.239 0.000 0.917 13 R CB 1.993 32.511 30.300 0.364 0.000 1.217 13 R HN 0.781 nan 8.270 nan 0.000 0.471 14 S N 1.614 117.417 115.700 0.172 0.000 2.614 14 S HA 0.492 4.969 4.470 0.012 0.000 0.288 14 S C -2.090 172.580 174.600 0.116 0.000 1.137 14 S CA -1.450 56.839 58.200 0.149 0.000 0.992 14 S CB 1.736 64.987 63.200 0.085 0.000 1.026 14 S HN 0.346 nan 8.310 nan 0.000 0.486 15 P HA 0.169 nan 4.420 nan 0.000 0.222 15 P C 0.042 177.377 177.300 0.058 0.000 1.157 15 P CA 0.905 64.061 63.100 0.093 0.000 0.816 15 P CB 0.084 31.852 31.700 0.112 0.000 0.813 16 D N -2.091 118.339 120.400 0.050 0.000 2.615 16 D HA 0.082 4.729 4.640 0.012 0.000 0.274 16 D C 0.577 176.879 176.300 0.002 0.000 1.512 16 D CA -0.333 53.683 54.000 0.026 0.000 0.803 16 D CB -0.343 40.481 40.800 0.041 0.000 1.182 16 D HN -0.036 nan 8.370 nan 0.000 0.473 17 K N -0.208 120.189 120.400 -0.005 0.000 3.584 17 K HA -0.249 4.078 4.320 0.012 0.000 0.300 17 K C 0.802 177.386 176.600 -0.027 0.000 1.285 17 K CA 1.770 58.030 56.287 -0.044 0.000 1.008 17 K CB -1.096 31.350 32.500 -0.089 0.000 1.271 17 K HN 0.299 nan 8.250 nan 0.000 0.447 18 E N 0.271 120.475 120.200 0.007 0.000 2.364 18 E HA -0.001 4.356 4.350 0.012 0.000 0.196 18 E C 0.294 176.910 176.600 0.027 0.000 0.990 18 E CA 1.080 57.490 56.400 0.016 0.000 0.886 18 E CB 0.645 30.359 29.700 0.023 0.000 0.866 18 E HN 0.458 nan 8.360 nan 0.000 0.493 19 T N -0.768 113.807 114.554 0.034 0.000 2.933 19 T HA 0.571 4.928 4.350 0.012 0.000 0.305 19 T C -0.751 173.969 174.700 0.033 0.000 1.092 19 T CA -1.049 61.023 62.100 -0.048 0.000 1.008 19 T CB 1.269 70.073 68.868 -0.106 0.000 1.102 19 T HN 0.119 nan 8.240 nan 0.000 0.469 20 F N -0.841 118.957 119.950 -0.253 0.000 2.599 20 F HA 0.848 5.382 4.527 0.011 0.000 0.311 20 F C -0.952 174.734 175.800 -0.189 0.000 1.076 20 F CA -0.998 56.886 58.000 -0.192 0.000 0.937 20 F CB 1.623 40.492 39.000 -0.218 0.000 1.282 20 F HN 0.625 nan 8.300 nan 0.000 0.460 21 T N 1.678 116.132 114.554 -0.165 0.000 2.856 21 T HA 0.510 4.867 4.350 0.012 0.000 0.283 21 T C -1.187 173.232 174.700 -0.469 0.000 1.008 21 T CA -0.543 61.299 62.100 -0.429 0.000 0.997 21 T CB 1.424 69.938 68.868 -0.590 0.000 0.992 21 T HN 0.854 nan 8.240 nan 0.000 0.454 22 c N 3.264 121.606 118.600 -0.430 0.000 2.382 22 c HA 0.629 5.206 4.570 0.012 0.000 0.327 22 c C -0.591 173.300 174.090 -0.332 0.000 1.250 22 c CA -0.865 55.366 56.329 -0.163 0.000 1.707 22 c CB 0.257 42.862 42.510 0.158 0.000 2.272 22 c HN 0.763 nan 8.230 nan 0.000 0.506 23 W N 3.254 124.682 121.300 0.215 0.000 2.606 23 W HA 0.535 5.202 4.660 0.012 0.000 0.332 23 W C -0.541 176.137 176.519 0.265 0.000 1.052 23 W CA -0.408 57.016 57.345 0.132 0.000 1.223 23 W CB 1.572 31.101 29.460 0.116 0.000 1.383 23 W HN 0.916 nan 8.180 nan 0.000 0.524 24 W N 2.440 123.890 121.300 0.250 0.000 2.962 24 W HA 0.522 5.189 4.660 0.012 0.000 0.341 24 W C -1.234 175.284 176.519 -0.002 0.000 1.155 24 W CA -1.049 56.376 57.345 0.132 0.000 1.165 24 W CB 0.498 30.014 29.460 0.093 0.000 1.435 24 W HN 0.066 nan 8.180 nan 0.000 0.546 25 N N 3.176 122.040 118.700 0.273 0.000 2.372 25 N HA 0.416 5.163 4.740 0.012 0.000 0.291 25 N C -2.525 173.070 175.510 0.142 0.000 1.024 25 N CA -1.835 51.260 53.050 0.076 0.000 0.873 25 N CB 1.496 39.998 38.487 0.025 0.000 1.206 25 N HN 0.199 nan 8.380 nan 0.000 0.486 26 P HA 0.008 nan 4.420 nan 0.000 0.265 26 P C 0.808 178.186 177.300 0.130 0.000 1.187 26 P CA 0.026 63.046 63.100 -0.134 0.000 0.766 26 P CB 0.744 32.366 31.700 -0.130 0.000 0.820 27 G N 1.797 110.799 108.800 0.337 0.000 2.575 27 G HA2 -0.172 3.795 3.960 0.012 0.000 0.215 27 G HA3 -0.172 3.795 3.960 0.012 0.000 0.215 27 G C 1.005 176.005 174.900 0.168 0.000 1.262 27 G CA 1.899 47.153 45.100 0.257 0.000 0.807 27 G HN 0.613 nan 8.290 nan 0.000 0.567 28 T N -2.913 111.745 114.554 0.173 0.000 3.310 28 T HA 0.114 4.470 4.350 0.012 0.000 0.266 28 T C 0.794 175.556 174.700 0.102 0.000 0.842 28 T CA 1.181 63.346 62.100 0.108 0.000 0.815 28 T CB -0.279 68.635 68.868 0.076 0.000 1.247 28 T HN 0.367 nan 8.240 nan 0.000 0.697 29 D N -0.472 120.005 120.400 0.128 0.000 2.429 29 D HA -0.226 4.421 4.640 0.012 0.000 0.162 29 D C 1.408 177.734 176.300 0.042 0.000 1.615 29 D CA 3.530 57.587 54.000 0.096 0.000 1.630 29 D CB -1.378 39.486 40.800 0.107 0.000 1.347 29 D HN 1.193 nan 8.370 nan 0.000 0.454 30 G N -0.788 108.036 108.800 0.040 0.000 5.431 30 G HA2 -0.190 3.777 3.960 0.012 0.000 0.322 30 G HA3 -0.190 3.777 3.960 0.012 0.000 0.322 30 G C 1.213 176.125 174.900 0.020 0.000 1.370 30 G CA 1.551 46.665 45.100 0.023 0.000 0.963 30 G HN 1.655 nan 8.290 nan 0.000 0.797 31 G N -0.969 107.840 108.800 0.014 0.000 4.446 31 G HA2 0.510 4.477 3.960 0.012 0.000 0.205 31 G HA3 0.510 4.477 3.960 0.012 0.000 0.205 31 G C -0.098 174.807 174.900 0.008 0.000 0.820 31 G CA 0.407 45.515 45.100 0.013 0.000 0.792 31 G HN 0.963 nan 8.290 nan 0.000 0.525 32 L N 1.130 122.355 121.223 0.003 0.000 2.323 32 L HA 0.573 4.920 4.340 0.012 0.000 0.265 32 L C -2.188 174.681 176.870 -0.002 0.000 1.012 32 L CA -2.686 52.152 54.840 -0.003 0.000 0.820 32 L CB 2.319 44.370 42.059 -0.014 0.000 1.334 32 L HN -0.213 nan 8.230 nan 0.000 0.427 33 P HA 0.018 nan 4.420 nan 0.000 0.258 33 P C -0.888 176.393 177.300 -0.030 0.000 1.187 33 P CA 0.150 63.249 63.100 -0.002 0.000 0.767 33 P CB 0.039 31.736 31.700 -0.005 0.000 0.770 34 T N 3.557 118.090 114.554 -0.035 0.000 2.797 34 T HA 0.306 4.663 4.350 0.012 0.000 0.279 34 T C 0.180 174.775 174.700 -0.175 0.000 0.991 34 T CA -0.658 61.349 62.100 -0.155 0.000 0.979 34 T CB 0.762 69.477 68.868 -0.255 0.000 0.943 34 T HN 0.217 nan 8.240 nan 0.000 0.444 35 N N 1.565 120.128 118.700 -0.228 0.000 2.509 35 N HA 0.413 5.160 4.740 0.012 0.000 0.287 35 N C -1.229 174.058 175.510 -0.372 0.000 1.121 35 N CA -0.394 52.557 53.050 -0.164 0.000 0.977 35 N CB 0.684 39.102 38.487 -0.115 0.000 1.167 35 N HN 0.532 nan 8.380 nan 0.000 0.476 36 Y N -0.519 119.761 120.300 -0.034 0.000 2.364 36 Y HA 0.410 4.968 4.550 0.012 0.000 0.340 36 Y C 0.230 175.996 175.900 -0.224 0.000 0.975 36 Y CA -0.816 57.224 58.100 -0.100 0.000 1.089 36 Y CB 1.652 40.158 38.460 0.076 0.000 1.192 36 Y HN 0.435 nan 8.280 nan 0.000 0.454 37 S N 3.705 119.311 115.700 -0.157 0.000 2.677 37 S HA 0.500 4.977 4.470 0.012 0.000 0.283 37 S C -1.491 173.060 174.600 -0.082 0.000 1.159 37 S CA -0.836 57.311 58.200 -0.088 0.000 1.001 37 S CB 1.000 64.183 63.200 -0.028 0.000 1.032 37 S HN 0.751 nan 8.310 nan 0.000 0.487 38 L N 4.765 126.019 121.223 0.052 0.000 2.282 38 L HA 0.508 4.854 4.340 0.012 0.000 0.287 38 L C 0.284 177.204 176.870 0.083 0.000 1.075 38 L CA 0.004 54.824 54.840 -0.034 0.000 0.839 38 L CB 0.617 42.670 42.059 -0.010 0.000 1.219 38 L HN 0.982 nan 8.230 nan 0.000 0.434 39 T N 1.393 115.978 114.554 0.051 0.000 2.907 39 T HA 0.524 4.881 4.350 0.012 0.000 0.284 39 T C -0.384 174.412 174.700 0.160 0.000 1.004 39 T CA -0.454 61.672 62.100 0.045 0.000 1.063 39 T CB 1.444 70.297 68.868 -0.024 0.000 0.992 39 T HN 0.539 nan 8.240 nan 0.000 0.483 40 Y N -0.611 119.781 120.300 0.153 0.000 2.876 40 Y HA 0.871 5.428 4.550 0.012 0.000 0.317 40 Y C -0.410 175.608 175.900 0.196 0.000 1.369 40 Y CA -1.343 56.874 58.100 0.195 0.000 1.101 40 Y CB 1.286 39.943 38.460 0.328 0.000 1.346 40 Y HN 0.917 nan 8.280 nan 0.000 0.505 41 S N -0.099 115.883 115.700 0.469 0.000 2.606 41 S HA 0.327 4.804 4.470 0.012 0.000 0.290 41 S C -2.285 172.484 174.600 0.282 0.000 1.103 41 S CA -1.053 57.324 58.200 0.295 0.000 0.870 41 S CB 0.847 64.076 63.200 0.049 0.000 1.077 41 S HN 0.679 nan 8.310 nan 0.000 0.448 42 K N 2.405 122.944 120.400 0.232 0.000 2.253 42 K HA 0.289 4.615 4.320 0.012 0.000 0.277 42 K C -0.287 176.345 176.600 0.053 0.000 1.053 42 K CA -0.463 55.860 56.287 0.060 0.000 0.892 42 K CB 1.221 33.711 32.500 -0.017 0.000 1.102 42 K HN 0.580 nan 8.250 nan 0.000 0.469 43 E N 1.417 121.646 120.200 0.048 0.000 2.328 43 E HA 0.067 4.423 4.350 0.012 0.000 0.265 43 E C 0.572 177.195 176.600 0.039 0.000 1.057 43 E CA 0.379 56.816 56.400 0.061 0.000 0.916 43 E CB 0.275 30.038 29.700 0.105 0.000 0.993 43 E HN 0.872 nan 8.360 nan 0.000 0.446 44 G N 4.032 112.853 108.800 0.034 0.000 3.511 44 G HA2 -0.163 3.804 3.960 0.012 0.000 0.218 44 G HA3 -0.163 3.804 3.960 0.012 0.000 0.218 44 G C -0.209 174.705 174.900 0.024 0.000 1.001 44 G CA -0.175 44.940 45.100 0.025 0.000 0.877 44 G HN 0.498 nan 8.290 nan 0.000 0.450 45 E N 0.637 120.856 120.200 0.032 0.000 2.224 45 E HA 0.657 5.014 4.350 0.012 0.000 0.265 45 E C -0.277 176.322 176.600 -0.001 0.000 0.878 45 E CA -0.859 55.556 56.400 0.025 0.000 0.759 45 E CB 1.612 31.343 29.700 0.052 0.000 1.164 45 E HN 0.044 nan 8.360 nan 0.000 0.414 46 K N 3.018 123.406 120.400 -0.020 0.000 3.000 46 K HA 0.160 4.487 4.320 0.012 0.000 0.265 46 K C -0.982 175.557 176.600 -0.102 0.000 1.260 46 K CA 0.115 56.374 56.287 -0.047 0.000 1.209 46 K CB -0.739 31.741 32.500 -0.035 0.000 1.484 46 K HN 0.465 nan 8.250 nan 0.000 0.283 47 T N -1.523 112.931 114.554 -0.167 0.000 2.892 47 T HA 0.181 4.538 4.350 0.012 0.000 0.311 47 T C -0.269 174.020 174.700 -0.685 0.000 1.033 47 T CA -0.868 61.014 62.100 -0.364 0.000 0.991 47 T CB 1.198 69.877 68.868 -0.314 0.000 0.981 47 T HN 0.157 nan 8.240 nan 0.000 0.457 48 T N 3.871 118.100 114.554 -0.541 0.000 2.743 48 T HA 0.531 4.888 4.350 0.012 0.000 0.293 48 T C -0.958 173.397 174.700 -0.576 0.000 0.945 48 T CA -0.314 61.498 62.100 -0.479 0.000 1.030 48 T CB -0.206 68.519 68.868 -0.238 0.000 0.912 48 T HN 0.523 nan 8.240 nan 0.000 0.483 49 Y N 2.377 122.460 120.300 -0.362 0.000 2.496 49 Y HA 0.533 5.090 4.550 0.012 0.000 0.331 49 Y C 0.638 176.242 175.900 -0.493 0.000 1.140 49 Y CA -1.361 56.468 58.100 -0.452 0.000 1.166 49 Y CB 1.215 39.318 38.460 -0.596 0.000 1.249 49 Y HN 0.641 nan 8.280 nan 0.000 0.479 50 E N 0.437 120.576 120.200 -0.103 0.000 2.248 50 E HA 0.333 4.690 4.350 0.012 0.000 0.272 50 E C -0.840 175.707 176.600 -0.088 0.000 1.008 50 E CA -0.854 55.505 56.400 -0.069 0.000 0.856 50 E CB 1.192 30.895 29.700 0.004 0.000 1.120 50 E HN 0.820 nan 8.360 nan 0.000 0.397 51 c N 6.333 124.850 118.600 -0.139 0.000 2.596 51 c HA 0.134 4.711 4.570 0.012 0.000 0.414 51 c C -0.882 172.835 174.090 -0.622 0.000 1.396 51 c CA -1.136 54.944 56.329 -0.416 0.000 1.698 51 c CB 0.008 42.097 42.510 -0.702 0.000 2.572 51 c HN 0.695 nan 8.230 nan 0.000 0.604 52 P HA -0.002 nan 4.420 nan 0.000 0.219 52 P C 0.057 177.049 177.300 -0.513 0.000 1.150 52 P CA 1.542 64.204 63.100 -0.730 0.000 0.814 52 P CB 0.102 31.000 31.700 -1.338 0.000 0.787 53 D N -1.446 118.610 120.400 -0.573 0.000 2.328 53 D HA 0.104 4.751 4.640 0.012 0.000 0.243 53 D C -0.150 175.993 176.300 -0.262 0.000 1.324 53 D CA -0.639 53.182 54.000 -0.298 0.000 0.966 53 D CB 0.269 41.019 40.800 -0.084 0.000 1.324 53 D HN -0.067 nan 8.370 nan 0.000 0.549 54 Y N 1.441 121.705 120.300 -0.059 0.000 2.529 54 Y HA 0.073 4.630 4.550 0.011 0.000 0.290 54 Y C 2.063 177.938 175.900 -0.043 0.000 1.177 54 Y CA 0.495 58.587 58.100 -0.014 0.000 1.305 54 Y CB 0.667 39.160 38.460 0.055 0.000 1.047 54 Y HN 0.133 nan 8.280 nan 0.000 0.522 55 K N -0.698 119.735 120.400 0.055 0.000 2.225 55 K HA -0.020 4.307 4.320 0.012 0.000 0.204 55 K C 2.206 178.766 176.600 -0.067 0.000 1.047 55 K CA 1.296 57.587 56.287 0.005 0.000 0.970 55 K CB -0.372 32.128 32.500 -0.000 0.000 0.939 55 K HN 0.199 nan 8.250 nan 0.000 0.472 56 T N -0.679 113.787 114.554 -0.145 0.000 2.674 56 T HA -0.088 4.269 4.350 0.012 0.000 0.265 56 T C 1.521 176.090 174.700 -0.218 0.000 1.039 56 T CA 1.073 63.020 62.100 -0.256 0.000 1.150 56 T CB -0.234 68.310 68.868 -0.540 0.000 0.864 56 T HN -0.046 nan 8.240 nan 0.000 0.427 57 S N 1.191 116.773 115.700 -0.197 0.000 2.457 57 S HA 0.589 5.066 4.470 0.012 0.000 0.216 57 S C 0.116 174.738 174.600 0.036 0.000 1.392 57 S CA 0.104 58.264 58.200 -0.068 0.000 1.102 57 S CB -0.565 62.620 63.200 -0.025 0.000 1.114 57 S HN 1.185 nan 8.310 nan 0.000 0.484 58 G N 4.668 113.494 108.800 0.044 0.000 2.587 58 G HA2 -0.090 3.876 3.960 0.012 0.000 0.686 58 G HA3 -0.090 3.876 3.960 0.012 0.000 0.686 58 G C -2.787 172.094 174.900 -0.031 0.000 1.236 58 G CA -0.749 44.399 45.100 0.080 0.000 0.820 58 G HN 0.423 nan 8.290 nan 0.000 0.645 59 P HA 0.053 nan 4.420 nan 0.000 0.209 59 P C 0.786 177.927 177.300 -0.266 0.000 1.203 59 P CA 0.666 63.692 63.100 -0.123 0.000 0.916 59 P CB 0.113 31.740 31.700 -0.122 0.000 0.763 60 N N 0.689 119.124 118.700 -0.441 0.000 3.050 60 N HA 0.144 4.891 4.740 0.012 0.000 0.289 60 N C -0.184 174.487 175.510 -1.398 0.000 1.209 60 N CA 0.337 52.743 53.050 -1.073 0.000 1.154 60 N CB -0.633 37.225 38.487 -1.048 0.000 1.444 60 N HN 0.218 nan 8.380 nan 0.000 0.529 61 S N -1.005 114.076 115.700 -1.031 0.000 2.615 61 S HA 0.502 4.979 4.470 0.012 0.000 0.269 61 S C -1.206 173.340 174.600 -0.090 0.000 1.161 61 S CA -0.882 56.998 58.200 -0.533 0.000 0.817 61 S CB 1.918 64.859 63.200 -0.431 0.000 1.131 61 S HN 0.227 nan 8.310 nan 0.000 0.467 62 c N 2.122 120.665 118.600 -0.095 0.000 2.482 62 c HA 0.824 5.401 4.570 0.012 0.000 0.317 62 c C -1.217 172.628 174.090 -0.407 0.000 1.197 62 c CA -0.690 55.517 56.329 -0.203 0.000 1.432 62 c CB 0.155 42.545 42.510 -0.199 0.000 2.062 62 c HN 0.854 nan 8.230 nan 0.000 0.471 63 F N 5.771 125.362 119.950 -0.598 0.000 2.444 63 F HA 0.730 5.264 4.527 0.011 0.000 0.342 63 F C -1.195 174.182 175.800 -0.705 0.000 1.121 63 F CA -0.867 56.811 58.000 -0.536 0.000 0.997 63 F CB 0.667 39.466 39.000 -0.334 0.000 1.130 63 F HN 0.570 nan 8.300 nan 0.000 0.454 64 F N 4.550 123.679 119.950 -1.368 0.000 2.391 64 F HA 0.388 4.922 4.527 0.011 0.000 0.359 64 F C 0.783 175.919 175.800 -1.106 0.000 1.122 64 F CA -0.300 57.026 58.000 -1.123 0.000 1.120 64 F CB 1.026 39.241 39.000 -1.307 0.000 1.142 64 F HN 0.433 nan 8.300 nan 0.000 0.483 65 S N 2.395 117.890 115.700 -0.341 0.000 2.633 65 S HA 0.053 4.530 4.470 0.012 0.000 0.257 65 S C 1.364 175.958 174.600 -0.009 0.000 1.265 65 S CA -0.745 57.417 58.200 -0.063 0.000 0.980 65 S CB 0.582 63.926 63.200 0.241 0.000 1.017 65 S HN 0.681 nan 8.310 nan 0.000 0.577 66 K N 0.688 121.110 120.400 0.036 0.000 2.283 66 K HA -0.093 4.234 4.320 0.012 0.000 0.202 66 K C 1.744 178.337 176.600 -0.011 0.000 1.048 66 K CA 1.169 57.468 56.287 0.020 0.000 0.948 66 K CB -0.148 32.372 32.500 0.034 0.000 0.742 66 K HN 0.547 nan 8.250 nan 0.000 0.458 67 Q N -0.423 119.337 119.800 -0.067 0.000 2.389 67 Q HA -0.012 4.335 4.340 0.012 0.000 0.204 67 Q C 0.531 176.303 176.000 -0.380 0.000 0.944 67 Q CA 0.724 56.374 55.803 -0.255 0.000 0.908 67 Q CB 0.227 28.714 28.738 -0.419 0.000 1.002 67 Q HN 0.599 nan 8.270 nan 0.000 0.493 68 Y N -1.134 119.189 120.300 0.037 0.000 2.445 68 Y HA 0.266 4.823 4.550 0.011 0.000 0.247 68 Y C 0.115 176.089 175.900 0.122 0.000 1.129 68 Y CA -0.198 57.963 58.100 0.102 0.000 1.251 68 Y CB 1.261 39.807 38.460 0.144 0.000 1.176 68 Y HN -0.155 nan 8.280 nan 0.000 0.522 69 T N 0.678 115.343 114.554 0.184 0.000 2.767 69 T HA 0.408 4.765 4.350 0.012 0.000 0.288 69 T C -0.292 174.515 174.700 0.179 0.000 0.963 69 T CA -0.447 61.770 62.100 0.195 0.000 1.019 69 T CB 1.299 70.245 68.868 0.130 0.000 0.923 69 T HN 0.084 nan 8.240 nan 0.000 0.468 70 S N 2.129 117.977 115.700 0.247 0.000 2.542 70 S HA 0.513 4.990 4.470 0.012 0.000 0.293 70 S C 0.736 175.299 174.600 -0.063 0.000 1.089 70 S CA -0.998 57.249 58.200 0.078 0.000 0.961 70 S CB 0.645 63.915 63.200 0.117 0.000 1.062 70 S HN 0.671 nan 8.310 nan 0.000 0.483 71 I N 0.299 120.655 120.570 -0.358 0.000 3.861 71 I HA 0.397 4.574 4.170 0.012 0.000 0.329 71 I C 0.422 176.171 176.117 -0.613 0.000 1.321 71 I CA -0.305 60.682 61.300 -0.522 0.000 1.126 71 I CB -0.272 37.325 38.000 -0.672 0.000 1.018 71 I HN 0.590 nan 8.210 nan 0.000 0.407 72 W N 2.511 123.789 121.300 -0.037 0.000 2.842 72 W HA 0.264 4.931 4.660 0.012 0.000 0.267 72 W C 0.545 177.019 176.519 -0.073 0.000 1.219 72 W CA -0.461 56.855 57.345 -0.048 0.000 1.458 72 W CB 0.418 29.852 29.460 -0.043 0.000 1.006 72 W HN -0.101 nan 8.180 nan 0.000 0.603 73 K N 0.894 121.321 120.400 0.045 0.000 2.316 73 K HA 0.580 4.907 4.320 0.012 0.000 0.251 73 K C -0.744 175.724 176.600 -0.219 0.000 0.934 73 K CA -0.826 55.418 56.287 -0.071 0.000 0.802 73 K CB 2.270 34.715 32.500 -0.091 0.000 1.171 73 K HN -0.160 nan 8.250 nan 0.000 0.426 74 I N 3.144 123.639 120.570 -0.125 0.000 2.337 74 I HA 0.145 4.322 4.170 0.012 0.000 0.291 74 I C -0.461 175.607 176.117 -0.081 0.000 1.046 74 I CA -0.846 60.415 61.300 -0.066 0.000 1.324 74 I CB 0.011 38.042 38.000 0.051 0.000 1.409 74 I HN 0.462 nan 8.210 nan 0.000 0.494 75 Y N 6.410 126.688 120.300 -0.037 0.000 2.411 75 Y HA 0.223 4.780 4.550 0.011 0.000 0.333 75 Y C 0.253 176.134 175.900 -0.031 0.000 1.186 75 Y CA -0.111 57.974 58.100 -0.025 0.000 1.381 75 Y CB 0.429 38.796 38.460 -0.155 0.000 1.273 75 Y HN 0.392 nan 8.280 nan 0.000 0.546 76 I N 4.521 125.163 120.570 0.120 0.000 2.328 76 I HA 0.218 4.395 4.170 0.012 0.000 0.287 76 I C -0.835 175.315 176.117 0.056 0.000 1.012 76 I CA -0.117 61.121 61.300 -0.102 0.000 1.195 76 I CB 0.565 38.398 38.000 -0.279 0.000 1.350 76 I HN 0.375 nan 8.210 nan 0.000 0.464 77 I N 6.323 126.914 120.570 0.035 0.000 2.331 77 I HA 0.338 4.515 4.170 0.012 0.000 0.292 77 I C 0.444 176.593 176.117 0.053 0.000 0.998 77 I CA 0.109 61.483 61.300 0.124 0.000 1.267 77 I CB 1.328 39.425 38.000 0.162 0.000 1.386 77 I HN 0.594 nan 8.210 nan 0.000 0.476 78 T N 3.663 118.252 114.554 0.059 0.000 2.863 78 T HA 0.787 5.144 4.350 0.012 0.000 0.285 78 T C -0.542 174.144 174.700 -0.024 0.000 1.009 78 T CA -0.817 61.289 62.100 0.011 0.000 0.989 78 T CB 1.544 70.407 68.868 -0.009 0.000 1.004 78 T HN 0.130 nan 8.240 nan 0.000 0.455 79 V N 3.255 123.125 119.914 -0.073 0.000 2.417 79 V HA 0.484 4.611 4.120 0.012 0.000 0.291 79 V C -0.639 175.365 176.094 -0.151 0.000 1.024 79 V CA -0.988 61.184 62.300 -0.213 0.000 0.861 79 V CB 1.436 33.044 31.823 -0.359 0.000 0.985 79 V HN 0.894 nan 8.190 nan 0.000 0.436 80 N N 3.788 122.385 118.700 -0.172 0.000 2.511 80 N HA 0.571 5.318 4.740 0.012 0.000 0.249 80 N C -0.167 175.241 175.510 -0.170 0.000 0.971 80 N CA -0.190 52.785 53.050 -0.125 0.000 0.938 80 N CB 1.978 40.404 38.487 -0.101 0.000 1.131 80 N HN 0.804 nan 8.380 nan 0.000 0.505 81 A N 1.416 124.132 122.820 -0.174 0.000 2.363 81 A HA 0.617 4.944 4.320 0.012 0.000 0.270 81 A C 0.353 177.762 177.584 -0.291 0.000 1.121 81 A CA -0.183 51.623 52.037 -0.385 0.000 0.800 81 A CB 0.540 19.370 19.000 -0.283 0.000 1.052 81 A HN 0.455 nan 8.150 nan 0.000 0.493 82 T N 1.762 116.107 114.554 -0.348 0.000 3.395 82 T HA 0.519 4.876 4.350 0.012 0.000 0.330 82 T C -0.803 173.787 174.700 -0.183 0.000 1.076 82 T CA -0.652 61.324 62.100 -0.208 0.000 1.070 82 T CB 0.237 69.012 68.868 -0.154 0.000 1.119 82 T HN 1.061 nan 8.240 nan 0.000 0.462 83 N N 2.648 121.271 118.700 -0.128 0.000 3.201 83 N HA 0.460 5.207 4.740 0.012 0.000 0.344 83 N C -0.600 174.872 175.510 -0.063 0.000 1.465 83 N CA -1.071 51.924 53.050 -0.091 0.000 0.731 83 N CB 0.381 38.822 38.487 -0.077 0.000 1.677 83 N HN 0.781 nan 8.380 nan 0.000 0.631 84 Q N -0.206 119.566 119.800 -0.046 0.000 2.364 84 Q HA 0.170 4.517 4.340 0.012 0.000 0.267 84 Q C 0.003 175.984 176.000 -0.032 0.000 0.999 84 Q CA -0.323 55.459 55.803 -0.035 0.000 0.886 84 Q CB 0.299 29.022 28.738 -0.026 0.000 1.243 84 Q HN 0.735 nan 8.270 nan 0.000 0.415 85 M N -0.675 118.908 119.600 -0.028 0.000 2.516 85 M HA -0.201 4.286 4.480 0.012 0.000 0.183 85 M C -0.372 175.911 176.300 -0.028 0.000 0.928 85 M CA 1.148 56.433 55.300 -0.024 0.000 0.573 85 M CB -2.655 29.934 32.600 -0.018 0.000 1.126 85 M HN 1.222 nan 8.290 nan 0.000 0.859 86 G N 0.283 109.062 108.800 -0.035 0.000 2.312 86 G HA2 0.422 4.389 3.960 0.012 0.000 0.347 86 G HA3 0.422 4.389 3.960 0.012 0.000 0.347 86 G C -1.277 173.591 174.900 -0.053 0.000 1.564 86 G CA -0.198 44.880 45.100 -0.038 0.000 0.981 86 G HN 0.881 nan 8.290 nan 0.000 0.678 87 S N -0.541 115.128 115.700 -0.052 0.000 2.537 87 S HA 0.906 5.383 4.470 0.012 0.000 0.270 87 S C -0.227 174.341 174.600 -0.053 0.000 1.142 87 S CA -0.340 57.820 58.200 -0.066 0.000 0.870 87 S CB 2.136 65.299 63.200 -0.062 0.000 1.112 87 S HN 1.086 nan 8.310 nan 0.000 0.466 88 S N 0.965 116.628 115.700 -0.062 0.000 2.709 88 S HA 0.833 5.310 4.470 0.012 0.000 0.302 88 S C -0.989 173.587 174.600 -0.039 0.000 1.127 88 S CA -0.683 57.494 58.200 -0.039 0.000 0.905 88 S CB 1.934 65.121 63.200 -0.022 0.000 1.151 88 S HN 0.541 nan 8.310 nan 0.000 0.510 89 S N 1.354 117.042 115.700 -0.020 0.000 2.547 89 S HA 0.592 5.069 4.470 0.012 0.000 0.281 89 S C -0.145 174.457 174.600 0.003 0.000 1.118 89 S CA -0.736 57.453 58.200 -0.018 0.000 0.947 89 S CB 1.593 64.783 63.200 -0.017 0.000 1.053 89 S HN 0.804 nan 8.310 nan 0.000 0.482 90 S N 2.322 118.025 115.700 0.005 0.000 2.634 90 S HA 0.362 4.839 4.470 0.012 0.000 0.261 90 S C -0.395 174.225 174.600 0.032 0.000 1.271 90 S CA -0.617 57.601 58.200 0.030 0.000 0.985 90 S CB 0.180 63.403 63.200 0.038 0.000 0.968 90 S HN 0.610 nan 8.310 nan 0.000 0.568 91 D N 2.849 123.279 120.400 0.050 0.000 2.424 91 D HA 0.283 4.930 4.640 0.012 0.000 0.244 91 D C -2.071 174.254 176.300 0.043 0.000 1.134 91 D CA -0.847 53.185 54.000 0.054 0.000 0.881 91 D CB 0.526 41.369 40.800 0.072 0.000 1.191 91 D HN 0.406 nan 8.370 nan 0.000 0.445 92 P HA 0.023 nan 4.420 nan 0.000 0.266 92 P C -0.351 176.923 177.300 -0.045 0.000 1.195 92 P CA -0.366 62.693 63.100 -0.068 0.000 0.768 92 P CB 0.604 32.208 31.700 -0.160 0.000 0.838 93 L N 4.723 125.902 121.223 -0.074 0.000 2.318 93 L HA 0.362 4.709 4.340 0.012 0.000 0.277 93 L C -0.974 175.872 176.870 -0.040 0.000 1.008 93 L CA -0.810 54.042 54.840 0.019 0.000 0.846 93 L CB 0.139 42.248 42.059 0.082 0.000 1.220 93 L HN 0.165 nan 8.230 nan 0.000 0.423 94 Y N 4.607 124.945 120.300 0.064 0.000 2.436 94 Y HA 0.457 5.014 4.550 0.011 0.000 0.336 94 Y C 0.414 176.332 175.900 0.032 0.000 1.049 94 Y CA -0.107 58.021 58.100 0.047 0.000 1.294 94 Y CB 0.900 39.372 38.460 0.021 0.000 1.179 94 Y HN 0.439 nan 8.280 nan 0.000 0.520 95 V N 0.235 120.226 119.914 0.128 0.000 2.735 95 V HA 0.566 4.693 4.120 0.012 0.000 0.310 95 V C -1.081 175.015 176.094 0.003 0.000 1.061 95 V CA -0.971 61.352 62.300 0.038 0.000 0.913 95 V CB 2.255 34.039 31.823 -0.066 0.000 1.005 95 V HN 0.620 nan 8.190 nan 0.000 0.428 96 D N 2.690 123.082 120.400 -0.014 0.000 2.425 96 D HA 0.418 5.065 4.640 0.012 0.000 0.240 96 D C 0.981 177.239 176.300 -0.069 0.000 1.080 96 D CA -0.311 53.687 54.000 -0.004 0.000 0.836 96 D CB 2.164 43.011 40.800 0.079 0.000 1.125 96 D HN 0.356 nan 8.370 nan 0.000 0.525 97 V N 3.380 123.174 119.914 -0.199 0.000 2.313 97 V HA -0.322 3.805 4.120 0.012 0.000 0.253 97 V C 2.492 178.474 176.094 -0.187 0.000 1.070 97 V CA 2.764 64.866 62.300 -0.330 0.000 1.057 97 V CB -1.163 30.477 31.823 -0.306 0.000 0.653 97 V HN 0.808 nan 8.190 nan 0.000 0.450 98 T N -3.362 111.097 114.554 -0.158 0.000 3.035 98 T HA -0.119 4.238 4.350 0.012 0.000 0.268 98 T C 1.300 175.818 174.700 -0.305 0.000 1.109 98 T CA 0.947 62.903 62.100 -0.240 0.000 1.119 98 T CB -0.438 68.227 68.868 -0.338 0.000 0.900 98 T HN 0.516 nan 8.240 nan 0.000 0.503 99 Y N 1.574 121.809 120.300 -0.109 0.000 2.625 99 Y HA 0.437 4.994 4.550 0.011 0.000 0.285 99 Y C 0.748 176.731 175.900 0.138 0.000 1.168 99 Y CA -1.165 56.894 58.100 -0.069 0.000 1.250 99 Y CB 0.031 38.327 38.460 -0.273 0.000 1.130 99 Y HN 0.386 nan 8.280 nan 0.000 0.526 100 I N -2.837 117.841 120.570 0.181 0.000 2.944 100 I HA 0.282 4.459 4.170 0.012 0.000 0.330 100 I C -0.829 175.402 176.117 0.190 0.000 1.482 100 I CA -0.966 60.490 61.300 0.261 0.000 0.880 100 I CB 0.075 38.164 38.000 0.148 0.000 1.728 100 I HN -0.176 nan 8.210 nan 0.000 0.561 101 V N -0.980 119.021 119.914 0.146 0.000 2.353 101 V HA 0.481 4.608 4.120 0.012 0.000 0.264 101 V C 0.168 176.338 176.094 0.125 0.000 1.049 101 V CA -0.206 62.145 62.300 0.083 0.000 0.896 101 V CB 0.886 32.703 31.823 -0.010 0.000 1.025 101 V HN 0.545 nan 8.190 nan 0.000 0.475 102 E N 7.730 128.008 120.200 0.130 0.000 2.070 102 E HA 0.418 4.775 4.350 0.012 0.000 0.261 102 E C -2.488 174.156 176.600 0.072 0.000 0.926 102 E CA -2.253 54.212 56.400 0.109 0.000 0.760 102 E CB 1.717 31.480 29.700 0.104 0.000 1.133 102 E HN 0.626 nan 8.360 nan 0.000 0.420 103 P HA 0.041 nan 4.420 nan 0.000 0.272 103 P C -0.377 176.947 177.300 0.040 0.000 1.240 103 P CA -0.212 62.903 63.100 0.025 0.000 0.791 103 P CB 0.784 32.475 31.700 -0.014 0.000 0.978 104 E N 1.247 121.476 120.200 0.049 0.000 2.398 104 E HA 0.159 4.516 4.350 0.012 0.000 0.263 104 E C -1.972 174.656 176.600 0.048 0.000 1.046 104 E CA -1.446 54.986 56.400 0.053 0.000 0.908 104 E CB -0.766 28.970 29.700 0.061 0.000 0.963 104 E HN 0.336 nan 8.360 nan 0.000 0.431 105 P HA 0.044 nan 4.420 nan 0.000 0.268 105 P C -2.412 174.928 177.300 0.067 0.000 1.208 105 P CA -0.800 62.320 63.100 0.032 0.000 0.777 105 P CB -0.391 31.326 31.700 0.027 0.000 0.875 106 P HA 0.035 nan 4.420 nan 0.000 0.265 106 P C -0.052 177.322 177.300 0.123 0.000 1.187 106 P CA 0.509 63.697 63.100 0.148 0.000 0.766 106 P CB 0.399 32.156 31.700 0.096 0.000 0.820 107 R N 2.943 123.531 120.500 0.145 0.000 2.536 107 R HA 0.230 4.577 4.340 0.012 0.000 0.279 107 R C -0.216 176.166 176.300 0.136 0.000 1.001 107 R CA -0.479 55.691 56.100 0.116 0.000 1.027 107 R CB 0.314 30.671 30.300 0.095 0.000 1.096 107 R HN 0.514 nan 8.270 nan 0.000 0.502 108 N N 1.992 120.758 118.700 0.111 0.000 2.641 108 N HA -0.219 4.528 4.740 0.012 0.000 0.267 108 N C -1.068 174.533 175.510 0.152 0.000 1.087 108 N CA 0.451 53.567 53.050 0.110 0.000 0.731 108 N CB -0.785 37.755 38.487 0.088 0.000 0.886 108 N HN 0.346 nan 8.380 nan 0.000 0.547 109 L N 1.726 123.040 121.223 0.153 0.000 2.342 109 L HA 0.253 4.600 4.340 0.012 0.000 0.285 109 L C 0.612 177.582 176.870 0.166 0.000 1.095 109 L CA -0.128 54.828 54.840 0.192 0.000 0.843 109 L CB 0.246 42.383 42.059 0.130 0.000 1.201 109 L HN 0.362 nan 8.230 nan 0.000 0.445 110 T N 3.057 117.728 114.554 0.195 0.000 2.795 110 T HA 0.609 4.966 4.350 0.012 0.000 0.282 110 T C -0.196 174.614 174.700 0.183 0.000 0.980 110 T CA -0.715 61.478 62.100 0.156 0.000 1.012 110 T CB 1.100 70.045 68.868 0.129 0.000 0.936 110 T HN 0.351 nan 8.240 nan 0.000 0.457 111 L N 2.532 123.837 121.223 0.137 0.000 2.506 111 L HA 0.447 4.794 4.340 0.012 0.000 0.247 111 L C 0.439 177.364 176.870 0.093 0.000 1.141 111 L CA -0.364 54.554 54.840 0.131 0.000 0.973 111 L CB 0.466 42.589 42.059 0.106 0.000 1.319 111 L HN 0.793 nan 8.230 nan 0.000 0.455 112 E N 0.784 121.050 120.200 0.109 0.000 2.354 112 E HA 0.300 4.657 4.350 0.012 0.000 0.269 112 E C -0.592 176.005 176.600 -0.006 0.000 1.036 112 E CA -0.413 56.004 56.400 0.029 0.000 0.876 112 E CB 1.185 30.871 29.700 -0.025 0.000 1.009 112 E HN 0.234 nan 8.360 nan 0.000 0.416 113 V N 5.395 125.270 119.914 -0.066 0.000 2.221 113 V HA 0.124 4.251 4.120 0.012 0.000 0.258 113 V C 0.135 176.100 176.094 -0.216 0.000 1.179 113 V CA -0.532 61.695 62.300 -0.122 0.000 1.022 113 V CB 0.078 31.855 31.823 -0.078 0.000 1.228 113 V HN 0.557 nan 8.190 nan 0.000 0.487 114 K N 3.126 123.298 120.400 -0.380 0.000 2.326 114 K HA 0.375 4.702 4.320 0.012 0.000 0.275 114 K C 0.106 176.429 176.600 -0.462 0.000 1.018 114 K CA 0.482 56.481 56.287 -0.480 0.000 0.962 114 K CB 0.315 32.423 32.500 -0.653 0.000 0.953 114 K HN 0.620 nan 8.250 nan 0.000 0.475 120 K N 1.272 121.744 120.400 0.119 0.000 2.382 120 K HA 0.148 4.475 4.320 0.012 0.000 0.275 120 K C -0.764 175.957 176.600 0.202 0.000 1.009 120 K CA 0.433 56.806 56.287 0.144 0.000 0.970 120 K CB 0.692 33.285 32.500 0.156 0.000 0.934 120 K HN 0.452 nan 8.250 nan 0.000 0.479 121 T N 5.446 120.080 114.554 0.134 0.000 2.749 121 T HA 0.251 4.608 4.350 0.012 0.000 0.295 121 T C -0.727 174.029 174.700 0.094 0.000 0.936 121 T CA -0.244 61.899 62.100 0.073 0.000 1.060 121 T CB -0.212 68.656 68.868 0.001 0.000 0.904 121 T HN 0.478 nan 8.240 nan 0.000 0.500 122 Y N 1.691 121.982 120.300 -0.014 0.000 2.487 122 Y HA 0.785 5.343 4.550 0.013 0.000 0.337 122 Y C -0.829 174.985 175.900 -0.143 0.000 1.076 122 Y CA -2.042 55.958 58.100 -0.166 0.000 1.115 122 Y CB 0.793 39.016 38.460 -0.394 0.000 1.235 122 Y HN 0.372 nan 8.280 nan 0.000 0.468 123 L N 4.938 126.088 121.223 -0.123 0.000 2.255 123 L HA 0.253 4.600 4.340 0.012 0.000 0.289 123 L C -0.931 175.956 176.870 0.029 0.000 1.046 123 L CA -0.706 54.080 54.840 -0.090 0.000 0.816 123 L CB 0.276 42.270 42.059 -0.109 0.000 1.197 123 L HN 0.831 nan 8.230 nan 0.000 0.427 124 W N 7.739 128.977 121.300 -0.103 0.000 2.433 124 W HA 0.386 5.055 4.660 0.015 0.000 0.331 124 W C -1.282 175.261 176.519 0.039 0.000 1.110 124 W CA -0.611 56.736 57.345 0.004 0.000 1.450 124 W CB 1.048 30.509 29.460 0.002 0.000 1.348 124 W HN 0.217 nan 8.180 nan 0.000 0.415 125 V N 7.433 127.406 119.914 0.099 0.000 2.364 125 V HA 0.281 4.408 4.120 0.012 0.000 0.272 125 V C 0.090 176.359 176.094 0.292 0.000 1.036 125 V CA -0.525 61.936 62.300 0.267 0.000 0.880 125 V CB 1.080 33.092 31.823 0.315 0.000 0.991 125 V HN 0.353 nan 8.190 nan 0.000 0.460 126 K N 4.604 125.225 120.400 0.368 0.000 2.378 126 K HA 0.624 4.950 4.320 0.012 0.000 0.252 126 K C -1.287 175.491 176.600 0.296 0.000 0.931 126 K CA -0.681 55.703 56.287 0.163 0.000 0.794 126 K CB 2.175 34.839 32.500 0.272 0.000 1.181 126 K HN 0.775 nan 8.250 nan 0.000 0.425 127 W N 0.395 121.685 121.300 -0.017 0.000 3.165 127 W HA 0.671 5.335 4.660 0.008 0.000 0.351 127 W C -1.212 175.260 176.519 -0.078 0.000 1.164 127 W CA -0.924 56.394 57.345 -0.045 0.000 1.074 127 W CB 0.694 30.109 29.460 -0.076 0.000 1.499 127 W HN 0.223 nan 8.180 nan 0.000 0.600 128 S N 2.092 117.889 115.700 0.163 0.000 2.542 128 S HA 0.554 5.031 4.470 0.012 0.000 0.293 128 S C -2.603 172.090 174.600 0.155 0.000 1.089 128 S CA -1.245 56.985 58.200 0.050 0.000 0.961 128 S CB 1.900 65.138 63.200 0.063 0.000 1.062 128 S HN 0.237 nan 8.310 nan 0.000 0.483 129 P HA 0.268 nan 4.420 nan 0.000 0.271 129 P C -2.615 174.771 177.300 0.143 0.000 1.218 129 P CA -1.344 61.883 63.100 0.211 0.000 0.780 129 P CB -0.656 31.143 31.700 0.165 0.000 0.901 130 P HA 0.054 nan 4.420 nan 0.000 0.272 130 P C -0.344 176.994 177.300 0.064 0.000 1.230 130 P CA 0.115 63.271 63.100 0.093 0.000 0.788 130 P CB -0.012 31.738 31.700 0.083 0.000 0.949 131 T N 2.848 117.436 114.554 0.057 0.000 2.775 131 T HA 0.409 4.766 4.350 0.012 0.000 0.287 131 T C 0.342 175.065 174.700 0.038 0.000 0.909 131 T CA 0.285 62.414 62.100 0.048 0.000 1.081 131 T CB -0.861 68.037 68.868 0.050 0.000 0.891 131 T HN 0.351 nan 8.240 nan 0.000 0.544 132 I N 3.014 123.602 120.570 0.029 0.000 2.649 132 I HA 0.225 4.402 4.170 0.012 0.000 0.289 132 I C 0.462 176.590 176.117 0.018 0.000 1.222 132 I CA -0.754 60.556 61.300 0.016 0.000 1.046 132 I CB 1.949 39.948 38.000 -0.002 0.000 1.272 132 I HN 0.545 nan 8.210 nan 0.000 0.425 133 T N 2.039 116.603 114.554 0.017 0.000 4.750 133 T HA 0.163 4.519 4.350 0.012 0.000 0.216 133 T C 0.052 174.775 174.700 0.037 0.000 0.791 133 T CA 0.162 62.279 62.100 0.029 0.000 1.057 133 T CB -0.402 68.477 68.868 0.018 0.000 1.433 133 T HN 0.712 nan 8.240 nan 0.000 1.019 134 D N -0.188 120.247 120.400 0.058 0.000 1.903 134 D HA -0.020 4.627 4.640 0.012 0.000 0.387 134 D C 1.689 178.057 176.300 0.115 0.000 1.124 134 D CA 0.632 54.687 54.000 0.091 0.000 1.078 134 D CB 0.593 41.406 40.800 0.022 0.000 1.882 134 D HN 0.444 nan 8.370 nan 0.000 0.529 135 V N -0.736 119.186 119.914 0.014 0.000 3.643 135 V HA 0.283 4.410 4.120 0.012 0.000 0.280 135 V C 1.942 178.046 176.094 0.017 0.000 1.351 135 V CA 0.199 62.453 62.300 -0.077 0.000 1.073 135 V CB 0.285 31.959 31.823 -0.248 0.000 0.863 135 V HN -0.062 nan 8.190 nan 0.000 0.436 136 K N 1.779 122.212 120.400 0.054 0.000 2.034 136 K HA -0.105 4.222 4.320 0.012 0.000 0.214 136 K C 0.442 177.102 176.600 0.100 0.000 1.051 136 K CA 2.124 58.453 56.287 0.070 0.000 0.931 136 K CB -0.285 32.257 32.500 0.070 0.000 0.715 136 K HN 0.622 nan 8.250 nan 0.000 0.446 137 T N -0.456 114.182 114.554 0.140 0.000 3.751 137 T HA 0.309 4.666 4.350 0.012 0.000 0.240 137 T C -0.315 174.525 174.700 0.233 0.000 1.004 137 T CA -0.342 61.856 62.100 0.164 0.000 1.645 137 T CB 1.313 70.257 68.868 0.128 0.000 0.763 137 T HN 0.394 nan 8.240 nan 0.000 0.625 138 G N 0.644 109.623 108.800 0.298 0.000 3.433 138 G HA2 0.571 4.538 3.960 0.012 0.000 0.173 138 G HA3 0.571 4.538 3.960 0.012 0.000 0.173 138 G C -1.823 173.256 174.900 0.299 0.000 1.196 138 G CA -0.651 44.721 45.100 0.454 0.000 1.062 138 G HN 0.353 nan 8.290 nan 0.000 0.699 139 W N 0.006 121.466 121.300 0.267 0.000 1.169 139 W HA 0.613 5.280 4.660 0.012 0.000 0.318 139 W C -0.472 176.151 176.519 0.173 0.000 0.906 139 W CA -0.580 56.901 57.345 0.227 0.000 1.379 139 W CB 0.396 29.918 29.460 0.105 0.000 1.491 139 W HN 0.474 nan 8.180 nan 0.000 0.459 140 F N -1.236 118.805 119.950 0.152 0.000 2.589 140 F HA 0.005 4.538 4.527 0.010 0.000 0.435 140 F C 0.927 176.782 175.800 0.090 0.000 0.869 140 F CA 0.284 58.341 58.000 0.094 0.000 0.817 140 F CB -0.074 38.936 39.000 0.017 0.000 1.283 140 F HN -0.312 nan 8.300 nan 0.000 0.557 141 T N 3.848 118.552 114.554 0.250 0.000 2.476 141 T HA 0.066 4.423 4.350 0.012 0.000 0.236 141 T C -0.236 174.381 174.700 -0.139 0.000 1.100 141 T CA 1.190 63.392 62.100 0.169 0.000 1.485 141 T CB -0.527 68.389 68.868 0.080 0.000 1.093 141 T HN 0.281 nan 8.240 nan 0.000 0.495 142 M N 3.948 123.377 119.600 -0.284 0.000 2.098 142 M HA 0.301 4.788 4.480 0.012 0.000 0.265 142 M C -0.953 174.825 176.300 -0.870 0.000 0.940 142 M CA -0.261 54.691 55.300 -0.581 0.000 1.007 142 M CB 1.421 33.696 32.600 -0.542 0.000 1.823 142 M HN 0.366 nan 8.290 nan 0.000 0.453 143 E N 3.125 122.803 120.200 -0.871 0.000 2.216 143 E HA 0.472 4.829 4.350 0.012 0.000 0.279 143 E C -1.521 174.659 176.600 -0.700 0.000 0.997 143 E CA -0.465 55.502 56.400 -0.722 0.000 0.817 143 E CB 1.446 30.899 29.700 -0.412 0.000 1.096 143 E HN 0.553 nan 8.360 nan 0.000 0.393 144 Y N 0.593 120.803 120.300 -0.149 0.000 2.587 144 Y HA 0.490 5.046 4.550 0.010 0.000 0.337 144 Y C 0.091 175.925 175.900 -0.109 0.000 1.065 144 Y CA -0.919 57.185 58.100 0.006 0.000 1.126 144 Y CB 1.832 40.419 38.460 0.211 0.000 1.279 144 Y HN 0.468 nan 8.280 nan 0.000 0.489 145 E N 1.864 122.115 120.200 0.085 0.000 2.343 145 E HA 0.659 5.016 4.350 0.012 0.000 0.278 145 E C -1.798 174.741 176.600 -0.102 0.000 0.910 145 E CA -0.788 55.586 56.400 -0.044 0.000 0.757 145 E CB 2.399 32.048 29.700 -0.085 0.000 1.218 145 E HN 0.636 nan 8.360 nan 0.000 0.435 146 I N 0.409 120.934 120.570 -0.075 0.000 2.686 146 I HA 0.658 4.835 4.170 0.012 0.000 0.295 146 I C -1.279 174.848 176.117 0.017 0.000 1.114 146 I CA -0.952 60.313 61.300 -0.058 0.000 1.038 146 I CB 1.922 39.761 38.000 -0.268 0.000 1.238 146 I HN 0.512 nan 8.210 nan 0.000 0.420 147 R N 6.570 127.017 120.500 -0.088 0.000 2.686 147 R HA 0.890 5.237 4.340 0.012 0.000 0.286 147 R C -1.707 174.642 176.300 0.082 0.000 0.969 147 R CA -0.930 55.080 56.100 -0.150 0.000 0.898 147 R CB 2.136 32.010 30.300 -0.710 0.000 1.183 147 R HN 0.908 nan 8.270 nan 0.000 0.456 148 L N -0.617 120.835 121.223 0.383 0.000 2.434 148 L HA 0.733 5.080 4.340 0.012 0.000 0.260 148 L C -1.278 175.840 176.870 0.414 0.000 0.983 148 L CA -1.077 54.059 54.840 0.493 0.000 0.820 148 L CB 2.465 44.731 42.059 0.345 0.000 1.361 148 L HN 0.934 nan 8.230 nan 0.000 0.410 149 K N 0.816 121.320 120.400 0.173 0.000 2.536 149 K HA 0.693 5.020 4.320 0.012 0.000 0.269 149 K C -2.959 173.503 176.600 -0.231 0.000 0.965 149 K CA -1.633 54.552 56.287 -0.171 0.000 0.860 149 K CB 2.287 34.308 32.500 -0.798 0.000 1.423 149 K HN 0.196 nan 8.250 nan 0.000 0.438 150 P HA -0.108 nan 4.420 nan 0.000 0.211 150 P C -0.644 176.411 177.300 -0.409 0.000 1.191 150 P CA 1.139 63.854 63.100 -0.641 0.000 0.909 150 P CB 0.158 31.538 31.700 -0.532 0.000 0.770 155 E N 0.742 120.799 120.200 -0.239 0.000 2.316 155 E HA 0.143 4.500 4.350 0.012 0.000 0.275 155 E C -1.047 175.397 176.600 -0.260 0.000 1.029 155 E CA 0.263 56.566 56.400 -0.162 0.000 0.871 155 E CB 0.431 30.083 29.700 -0.079 0.000 1.022 155 E HN 0.241 nan 8.360 nan 0.000 0.418 156 W N 1.105 122.353 121.300 -0.087 0.000 2.512 156 W HA 0.233 4.897 4.660 0.007 0.000 0.335 156 W C 0.696 177.169 176.519 -0.077 0.000 1.088 156 W CA -0.577 56.704 57.345 -0.106 0.000 1.236 156 W CB 1.007 30.350 29.460 -0.195 0.000 1.307 156 W HN 0.379 nan 8.180 nan 0.000 0.567 157 E N 3.234 123.580 120.200 0.244 0.000 2.092 157 E HA 0.376 4.733 4.350 0.012 0.000 0.271 157 E C -1.083 175.530 176.600 0.021 0.000 0.919 157 E CA -0.441 56.020 56.400 0.102 0.000 0.760 157 E CB 0.541 30.328 29.700 0.146 0.000 1.106 157 E HN 0.372 nan 8.360 nan 0.000 0.408 158 I N 3.929 124.435 120.570 -0.105 0.000 2.359 158 I HA 0.296 4.473 4.170 0.012 0.000 0.294 158 I C -0.537 175.418 176.117 -0.269 0.000 0.987 158 I CA -0.704 60.529 61.300 -0.112 0.000 1.225 158 I CB 1.156 39.129 38.000 -0.046 0.000 1.366 158 I HN 0.513 nan 8.210 nan 0.000 0.466 159 H N 5.053 124.106 119.070 -0.029 0.000 2.529 159 H HA 0.392 4.950 4.556 0.002 0.000 0.348 159 H C -1.239 174.005 175.328 -0.140 0.000 1.079 159 H CA -0.469 55.508 56.048 -0.118 0.000 1.198 159 H CB 1.969 31.498 29.762 -0.388 0.000 1.521 159 H HN 0.492 nan 8.280 nan 0.000 0.514 160 F N 3.121 123.050 119.950 -0.034 0.000 2.405 160 F HA 0.308 4.840 4.527 0.007 0.000 0.355 160 F C 0.052 175.875 175.800 0.039 0.000 1.121 160 F CA -0.615 57.395 58.000 0.017 0.000 1.112 160 F CB 1.056 40.103 39.000 0.079 0.000 1.126 160 F HN 0.472 nan 8.300 nan 0.000 0.481 161 T N 3.421 117.658 114.554 -0.528 0.000 2.874 161 T HA 0.457 4.813 4.350 0.012 0.000 0.321 161 T C 0.336 174.805 174.700 -0.385 0.000 1.075 161 T CA -0.591 61.382 62.100 -0.212 0.000 0.966 161 T CB 0.443 69.384 68.868 0.122 0.000 1.001 161 T HN 0.934 nan 8.240 nan 0.000 0.476 162 G N 3.058 111.735 108.800 -0.205 0.000 2.363 162 G HA2 0.309 4.276 3.960 0.012 0.000 0.285 162 G HA3 0.309 4.276 3.960 0.012 0.000 0.285 162 G C 0.358 175.398 174.900 0.233 0.000 1.084 162 G CA -0.046 45.056 45.100 0.004 0.000 1.216 162 G HN 1.115 nan 8.290 nan 0.000 0.429 163 H N -0.473 118.654 119.070 0.094 0.000 3.906 163 H HA -0.190 4.373 4.556 0.010 0.000 0.179 163 H C 1.130 176.653 175.328 0.325 0.000 0.941 163 H CA 1.752 57.944 56.048 0.239 0.000 1.232 163 H CB -1.127 28.762 29.762 0.211 0.000 1.037 163 H HN 0.664 nan 8.280 nan 0.000 0.362 164 Q N 0.527 120.528 119.800 0.334 0.000 2.288 164 Q HA 0.216 4.563 4.340 0.012 0.000 0.254 164 Q C 1.174 177.102 176.000 -0.120 0.000 0.932 164 Q CA 0.624 56.506 55.803 0.132 0.000 0.902 164 Q CB 1.055 29.870 28.738 0.127 0.000 1.203 164 Q HN 0.488 nan 8.270 nan 0.000 0.415 165 T N -1.038 113.233 114.554 -0.472 0.000 3.086 165 T HA 0.031 4.388 4.350 0.012 0.000 0.250 165 T C 0.141 173.779 174.700 -1.771 0.000 1.074 165 T CA -0.133 61.225 62.100 -1.237 0.000 0.988 165 T CB 0.067 68.472 68.868 -0.772 0.000 0.988 165 T HN 0.641 nan 8.240 nan 0.000 0.530 166 Q N -0.295 118.882 119.800 -1.039 0.000 2.340 166 Q HA 0.676 5.022 4.340 0.012 0.000 0.276 166 Q C -2.041 173.764 176.000 -0.326 0.000 1.048 166 Q CA -1.197 54.146 55.803 -0.766 0.000 0.832 166 Q CB 1.746 30.210 28.738 -0.457 0.000 1.373 166 Q HN 0.190 nan 8.270 nan 0.000 0.409 167 F N 1.013 120.755 119.950 -0.347 0.000 2.574 167 F HA 0.487 5.018 4.527 0.006 0.000 0.313 167 F C -1.343 174.237 175.800 -0.367 0.000 1.130 167 F CA -0.556 57.319 58.000 -0.209 0.000 0.936 167 F CB 2.252 41.317 39.000 0.109 0.000 1.219 167 F HN 0.496 nan 8.300 nan 0.000 0.445 168 K N 4.973 124.807 120.400 -0.943 0.000 2.227 168 K HA 0.628 4.955 4.320 0.012 0.000 0.280 168 K C -1.335 174.740 176.600 -0.874 0.000 1.041 168 K CA -0.741 55.050 56.287 -0.827 0.000 0.905 168 K CB 1.909 33.913 32.500 -0.826 0.000 1.068 168 K HN 0.376 nan 8.250 nan 0.000 0.470 169 V N 5.233 124.770 119.914 -0.629 0.000 2.378 169 V HA 0.377 4.504 4.120 0.012 0.000 0.288 169 V C -0.680 175.133 176.094 -0.467 0.000 1.016 169 V CA -0.805 61.254 62.300 -0.402 0.000 0.840 169 V CB 0.356 32.079 31.823 -0.167 0.000 0.994 169 V HN 0.550 nan 8.190 nan 0.000 0.431 170 F N 1.393 121.306 119.950 -0.063 0.000 2.440 170 F HA 0.556 5.095 4.527 0.020 0.000 0.328 170 F C 0.436 176.216 175.800 -0.032 0.000 1.070 170 F CA -0.794 57.191 58.000 -0.026 0.000 1.011 170 F CB 0.994 39.962 39.000 -0.053 0.000 1.226 170 F HN 0.571 nan 8.300 nan 0.000 0.491 171 D N 1.666 122.167 120.400 0.169 0.000 4.201 171 D HA -0.085 4.562 4.640 0.012 0.000 0.238 171 D C -1.548 174.712 176.300 -0.066 0.000 1.070 171 D CA 0.591 54.615 54.000 0.039 0.000 1.208 171 D CB -0.751 40.069 40.800 0.032 0.000 0.825 171 D HN 0.195 nan 8.370 nan 0.000 0.404 172 L N 1.453 122.620 121.223 -0.093 0.000 2.333 172 L HA 0.527 4.873 4.340 0.012 0.000 0.263 172 L C -0.240 176.599 176.870 -0.051 0.000 1.014 172 L CA -0.953 53.812 54.840 -0.124 0.000 0.820 172 L CB 0.967 42.892 42.059 -0.224 0.000 1.352 172 L HN 0.190 nan 8.230 nan 0.000 0.421 173 Y N 2.631 123.070 120.300 0.231 0.000 2.605 173 Y HA 0.156 4.718 4.550 0.021 0.000 0.336 173 Y C -1.725 174.281 175.900 0.177 0.000 1.111 173 Y CA -1.530 56.678 58.100 0.179 0.000 1.422 173 Y CB -0.304 38.247 38.460 0.152 0.000 1.193 173 Y HN 0.310 nan 8.280 nan 0.000 0.526 174 P HA 0.055 nan 4.420 nan 0.000 0.269 174 P C 0.719 178.110 177.300 0.152 0.000 1.209 174 P CA 0.450 63.648 63.100 0.163 0.000 0.776 174 P CB 0.924 32.691 31.700 0.111 0.000 0.876 175 G N 0.685 109.557 108.800 0.120 0.000 2.176 175 G HA2 -0.240 3.727 3.960 0.012 0.000 0.252 175 G HA3 -0.240 3.727 3.960 0.012 0.000 0.252 175 G C -0.148 174.798 174.900 0.077 0.000 1.024 175 G CA -0.092 45.059 45.100 0.084 0.000 0.755 175 G HN 0.646 nan 8.290 nan 0.000 0.507 176 Q N -0.915 118.959 119.800 0.122 0.000 2.375 176 Q HA 0.497 4.843 4.340 0.012 0.000 0.271 176 Q C -0.004 176.051 176.000 0.090 0.000 1.074 176 Q CA -0.908 54.928 55.803 0.054 0.000 0.808 176 Q CB 1.985 30.712 28.738 -0.018 0.000 1.327 176 Q HN 0.260 nan 8.270 nan 0.000 0.441 177 K N 1.371 121.765 120.400 -0.010 0.000 2.295 177 K HA 0.256 4.583 4.320 0.012 0.000 0.270 177 K C -1.394 175.167 176.600 -0.066 0.000 1.011 177 K CA 0.178 56.480 56.287 0.025 0.000 0.953 177 K CB 0.547 33.037 32.500 -0.016 0.000 0.956 177 K HN 0.469 nan 8.250 nan 0.000 0.477 178 Y N 2.145 122.461 120.300 0.026 0.000 2.512 178 Y HA 0.371 4.927 4.550 0.010 0.000 0.348 178 Y C -0.661 175.267 175.900 0.045 0.000 0.990 178 Y CA -0.862 57.259 58.100 0.034 0.000 1.033 178 Y CB 1.679 40.176 38.460 0.060 0.000 1.259 178 Y HN 0.348 nan 8.280 nan 0.000 0.461 179 L N 3.525 124.871 121.223 0.206 0.000 2.322 179 L HA 0.746 5.093 4.340 0.012 0.000 0.281 179 L C -0.852 176.209 176.870 0.319 0.000 1.014 179 L CA -0.811 54.156 54.840 0.211 0.000 0.815 179 L CB 1.709 43.862 42.059 0.157 0.000 1.247 179 L HN 0.379 nan 8.230 nan 0.000 0.421 180 V N 3.508 123.559 119.914 0.228 0.000 2.914 180 V HA 0.608 4.735 4.120 0.012 0.000 0.314 180 V C -0.965 175.160 176.094 0.051 0.000 1.084 180 V CA -0.203 62.194 62.300 0.162 0.000 0.963 180 V CB 2.398 34.295 31.823 0.123 0.000 1.025 180 V HN 0.866 nan 8.190 nan 0.000 0.432 181 Q N 1.890 121.652 119.800 -0.063 0.000 2.456 181 Q HA 0.689 5.035 4.340 0.012 0.000 0.284 181 Q C -1.266 174.772 176.000 0.064 0.000 1.061 181 Q CA -0.745 55.028 55.803 -0.049 0.000 0.799 181 Q CB 2.758 31.355 28.738 -0.236 0.000 1.445 181 Q HN 0.919 nan 8.270 nan 0.000 0.411 182 T N -1.479 113.148 114.554 0.122 0.000 2.887 182 T HA 0.838 5.195 4.350 0.012 0.000 0.292 182 T C -0.716 173.879 174.700 -0.175 0.000 1.087 182 T CA -0.908 61.141 62.100 -0.084 0.000 1.009 182 T CB 2.091 70.629 68.868 -0.550 0.000 1.203 182 T HN 0.544 nan 8.240 nan 0.000 0.518 183 R N -0.746 119.571 120.500 -0.304 0.000 2.663 183 R HA 0.709 5.056 4.340 0.012 0.000 0.267 183 R C -1.328 175.047 176.300 0.125 0.000 1.038 183 R CA -0.928 55.006 56.100 -0.277 0.000 0.886 183 R CB 1.953 31.776 30.300 -0.795 0.000 1.249 183 R HN 1.132 nan 8.270 nan 0.000 0.463 184 C N -0.316 119.069 119.300 0.141 0.000 2.994 184 C HA 0.816 5.283 4.460 0.012 0.000 0.305 184 C C -1.015 173.775 174.990 -0.333 0.000 1.251 184 C CA -1.063 57.888 59.018 -0.112 0.000 1.478 184 C CB 2.017 29.655 27.740 -0.170 0.000 1.922 184 C HN 0.919 nan 8.230 nan 0.000 0.472 185 K N 2.005 121.981 120.400 -0.706 0.000 2.619 185 K HA 0.591 4.918 4.320 0.012 0.000 0.251 185 K C -3.068 173.161 176.600 -0.618 0.000 0.987 185 K CA -0.676 55.116 56.287 -0.826 0.000 0.844 185 K CB 2.417 33.880 32.500 -1.728 0.000 1.237 185 K HN 0.561 nan 8.250 nan 0.000 0.447 186 P HA 0.106 nan 4.420 nan 0.000 0.312 186 P C -1.033 176.108 177.300 -0.265 0.000 1.308 186 P CA -0.453 62.463 63.100 -0.307 0.000 0.743 186 P CB 0.477 32.045 31.700 -0.220 0.000 1.364 187 D N -1.168 119.128 120.400 -0.173 0.000 2.351 187 D HA 0.033 4.680 4.640 0.012 0.000 0.251 187 D C 0.779 177.029 176.300 -0.083 0.000 1.137 187 D CA 0.375 54.305 54.000 -0.117 0.000 0.879 187 D CB -0.001 40.763 40.800 -0.060 0.000 1.181 187 D HN 0.540 nan 8.370 nan 0.000 0.448 188 H N 0.792 119.745 119.070 -0.195 0.000 4.724 188 H HA -0.244 4.319 4.556 0.012 0.000 0.121 188 H C 0.609 175.734 175.328 -0.339 0.000 0.690 188 H CA 1.924 57.852 56.048 -0.199 0.000 1.226 188 H CB -1.132 28.601 29.762 -0.048 0.000 0.763 188 H HN 0.457 nan 8.280 nan 0.000 0.515 189 G N -0.937 107.733 108.800 -0.217 0.000 2.569 189 G HA2 0.363 4.330 3.960 0.012 0.000 0.249 189 G HA3 0.363 4.330 3.960 0.012 0.000 0.249 189 G C -0.759 173.928 174.900 -0.356 0.000 1.216 189 G CA 0.017 44.979 45.100 -0.230 0.000 0.845 189 G HN 0.308 nan 8.290 nan 0.000 0.568 190 Y N -1.149 119.060 120.300 -0.151 0.000 2.352 190 Y HA 0.345 4.902 4.550 0.011 0.000 0.326 190 Y C 0.370 176.180 175.900 -0.150 0.000 1.166 190 Y CA -0.699 57.319 58.100 -0.138 0.000 1.182 190 Y CB 0.966 39.402 38.460 -0.040 0.000 1.216 190 Y HN 0.580 nan 8.280 nan 0.000 0.474 191 W N 2.237 123.544 121.300 0.012 0.000 2.377 191 W HA 0.093 4.760 4.660 0.011 0.000 0.341 191 W C 0.732 177.177 176.519 -0.124 0.000 1.240 191 W CA 0.138 57.418 57.345 -0.108 0.000 1.311 191 W CB 0.360 29.719 29.460 -0.168 0.000 1.175 191 W HN 0.557 nan 8.180 nan 0.000 0.571 192 S N 3.740 119.519 115.700 0.131 0.000 2.624 192 S HA 0.476 4.953 4.470 0.012 0.000 0.263 192 S C 0.117 174.656 174.600 -0.101 0.000 1.287 192 S CA -1.036 57.170 58.200 0.011 0.000 0.990 192 S CB 0.731 63.926 63.200 -0.008 0.000 0.950 192 S HN 0.514 nan 8.310 nan 0.000 0.561 193 R N -0.307 120.141 120.500 -0.086 0.000 2.641 193 R HA 0.267 4.613 4.340 0.012 0.000 0.269 193 R C -1.004 175.198 176.300 -0.163 0.000 1.074 193 R CA -0.752 55.274 56.100 -0.123 0.000 1.133 193 R CB 0.112 30.401 30.300 -0.018 0.000 1.029 193 R HN 0.720 nan 8.270 nan 0.000 0.488 194 W N 1.788 123.030 121.300 -0.097 0.000 2.231 194 W HA -0.010 4.656 4.660 0.010 0.000 0.341 194 W C 0.843 177.304 176.519 -0.097 0.000 1.298 194 W CA -0.030 57.229 57.345 -0.144 0.000 1.266 194 W CB 0.292 29.614 29.460 -0.229 0.000 1.172 194 W HN 0.717 nan 8.180 nan 0.000 0.568 195 S N 2.060 117.864 115.700 0.172 0.000 2.634 195 S HA 0.149 4.626 4.470 0.012 0.000 0.261 195 S C 0.099 174.749 174.600 0.083 0.000 1.271 195 S CA -1.044 57.210 58.200 0.090 0.000 0.985 195 S CB 0.609 63.840 63.200 0.052 0.000 0.968 195 S HN 0.470 nan 8.310 nan 0.000 0.568 196 Q N 2.114 121.953 119.800 0.065 0.000 2.269 196 Q HA -0.005 4.342 4.340 0.012 0.000 0.300 196 Q C 0.269 176.305 176.000 0.060 0.000 1.070 196 Q CA 0.362 56.200 55.803 0.058 0.000 0.957 196 Q CB 0.196 28.966 28.738 0.053 0.000 1.131 196 Q HN 0.787 nan 8.270 nan 0.000 0.377 197 E N 1.465 121.702 120.200 0.062 0.000 2.175 197 E HA -0.016 4.341 4.350 0.012 0.000 0.247 197 E C -0.341 176.306 176.600 0.077 0.000 1.259 197 E CA 0.087 56.533 56.400 0.077 0.000 0.969 197 E CB -0.039 29.718 29.700 0.096 0.000 1.051 197 E HN 0.202 nan 8.360 nan 0.000 0.448 198 S N 2.576 118.323 115.700 0.078 0.000 2.548 198 S HA 0.244 4.721 4.470 0.012 0.000 0.277 198 S C -0.207 174.450 174.600 0.095 0.000 1.315 198 S CA -0.465 57.783 58.200 0.080 0.000 1.050 198 S CB 0.568 63.817 63.200 0.081 0.000 0.918 198 S HN 0.475 nan 8.310 nan 0.000 0.497 199 S N 2.606 118.358 115.700 0.086 0.000 2.722 199 S HA 0.769 5.246 4.470 0.012 0.000 0.292 199 S C -0.799 173.860 174.600 0.098 0.000 1.135 199 S CA -0.759 57.498 58.200 0.095 0.000 1.003 199 S CB 1.746 64.989 63.200 0.071 0.000 1.067 199 S HN 0.761 nan 8.310 nan 0.000 0.546 200 V N 1.376 121.361 119.914 0.120 0.000 2.789 200 V HA 0.431 4.558 4.120 0.012 0.000 0.300 200 V C -1.645 174.529 176.094 0.132 0.000 1.184 200 V CA -0.590 61.775 62.300 0.109 0.000 0.930 200 V CB 1.975 33.857 31.823 0.099 0.000 1.041 200 V HN 0.919 nan 8.190 nan 0.000 0.430 201 E N 5.441 125.697 120.200 0.093 0.000 2.167 201 E HA 0.477 4.834 4.350 0.012 0.000 0.284 201 E C -0.328 176.329 176.600 0.095 0.000 1.016 201 E CA -0.391 56.066 56.400 0.095 0.000 0.817 201 E CB 1.328 31.063 29.700 0.058 0.000 1.080 201 E HN 0.686 nan 8.360 nan 0.000 0.397 202 M N 6.473 126.156 119.600 0.139 0.000 2.200 202 M HA 0.305 4.792 4.480 0.012 0.000 0.355 202 M C -2.268 174.078 176.300 0.078 0.000 1.283 202 M CA -2.249 53.120 55.300 0.115 0.000 1.124 202 M CB 0.784 33.499 32.600 0.190 0.000 1.625 202 M HN 0.369 nan 8.290 nan 0.000 0.463 203 P HA -0.006 nan 4.420 nan 0.000 0.264 203 P C -0.972 176.355 177.300 0.045 0.000 1.183 203 P CA 0.344 63.465 63.100 0.035 0.000 0.763 203 P CB 0.148 31.859 31.700 0.018 0.000 0.807 204 N N 0.000 118.722 118.700 0.037 0.000 1.763 204 N HA 0.000 4.747 4.740 0.012 0.000 0.220 204 N CA 0.000 53.073 53.050 0.038 0.000 0.885 204 N CB 0.000 38.503 38.487 0.027 0.000 1.341 204 N HN 0.000 nan 8.380 nan 0.000 0.667