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 1eah_1_3 DATA FIRST_RESID 1 DATA SEQUENCE GLPVLNTPGS NQYLTADNYQ SPCAIPEFDV TPPIDIPGEV RNMMELAEID DATA SEQUENCE TMIPLNLTNQ RKNTMDMYRV ELNDAAHSDT PILCLSLSPA SDPRLAHTML DATA SEQUENCE GEILNYYTHW AGSLKFTFLF CGSMMATGKL LVSYAPPGAE APKSRKEAML DATA SEQUENCE GTHVIWDIGL QSSCTMVVPW ISNTTYRQTI NDSFTEGGYI SMFYQTRVVV DATA SEQUENCE PLSTPRKMDI LGFVSACNDF SVRLLRDTTH ISQEA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.897 174.900 -0.005 0.000 0.946 1 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 2 L N 1.619 122.839 121.223 -0.005 0.000 2.418 2 L HA 0.564 4.904 4.340 0.000 0.000 0.274 2 L C -1.871 174.996 176.870 -0.005 0.000 1.135 2 L CA -1.154 53.683 54.840 -0.005 0.000 0.870 2 L CB 0.065 42.121 42.059 -0.005 0.000 1.154 2 L HN 0.258 nan 8.230 nan 0.000 0.462 3 P HA 0.246 nan 4.420 nan 0.000 0.271 3 P C -1.138 176.160 177.300 -0.005 0.000 1.226 3 P CA -0.186 62.911 63.100 -0.004 0.000 0.765 3 P CB 0.847 32.545 31.700 -0.003 0.000 0.835 4 V N 1.710 121.621 119.914 -0.006 0.000 3.074 4 V HA 0.699 4.819 4.120 0.000 0.000 0.314 4 V C -1.137 174.954 176.094 -0.006 0.000 1.117 4 V CA -0.932 61.364 62.300 -0.007 0.000 1.014 4 V CB 2.628 34.445 31.823 -0.010 0.000 1.057 4 V HN 0.355 nan 8.190 nan 0.000 0.438 5 L N 2.928 124.148 121.223 -0.006 0.000 2.439 5 L HA 0.575 4.915 4.340 0.000 0.000 0.270 5 L C -0.851 176.016 176.870 -0.005 0.000 0.972 5 L CA -0.273 54.564 54.840 -0.004 0.000 0.836 5 L CB 1.669 43.727 42.059 -0.002 0.000 1.255 5 L HN 0.932 nan 8.230 nan 0.000 0.404 6 N N 3.147 121.844 118.700 -0.005 0.000 2.442 6 N HA 0.183 4.923 4.740 0.000 0.000 0.265 6 N C 0.075 175.585 175.510 -0.002 0.000 1.138 6 N CA 0.015 53.061 53.050 -0.006 0.000 0.956 6 N CB 1.283 39.766 38.487 -0.007 0.000 1.067 6 N HN 0.655 nan 8.380 nan 0.000 0.474 7 T N -0.687 113.867 114.554 0.000 0.000 2.918 7 T HA 0.402 4.752 4.350 0.000 0.000 0.283 7 T C -2.432 172.272 174.700 0.008 0.000 1.001 7 T CA -1.755 60.348 62.100 0.005 0.000 1.041 7 T CB 1.344 70.217 68.868 0.008 0.000 1.028 7 T HN 0.239 nan 8.240 nan 0.000 0.511 8 P HA 0.290 nan 4.420 nan 0.000 0.266 8 P C 1.004 178.315 177.300 0.020 0.000 1.195 8 P CA 0.700 63.808 63.100 0.013 0.000 0.768 8 P CB 0.375 32.082 31.700 0.011 0.000 0.838 9 G N 1.182 109.996 108.800 0.023 0.000 2.218 9 G HA2 -0.202 3.758 3.960 0.000 0.000 0.216 9 G HA3 -0.202 3.758 3.960 0.000 0.000 0.216 9 G C 0.333 175.254 174.900 0.036 0.000 0.994 9 G CA -0.121 45.000 45.100 0.035 0.000 0.637 9 G HN 0.611 nan 8.290 nan 0.000 0.505 10 S N 1.391 117.102 115.700 0.020 0.000 2.549 10 S HA 0.420 4.890 4.470 0.000 0.000 0.286 10 S C 1.179 175.788 174.600 0.014 0.000 1.314 10 S CA 0.587 58.792 58.200 0.007 0.000 1.062 10 S CB 0.563 63.761 63.200 -0.003 0.000 0.865 10 S HN 0.629 nan 8.310 nan 0.000 0.498 11 N N 0.094 118.799 118.700 0.009 0.000 2.878 11 N HA -0.173 4.567 4.740 0.000 0.000 0.247 11 N C 0.077 175.618 175.510 0.051 0.000 1.021 11 N CA 1.281 54.342 53.050 0.018 0.000 0.873 11 N CB -1.131 37.362 38.487 0.011 0.000 1.128 11 N HN 0.919 nan 8.380 nan 0.000 0.571 12 Q N -0.266 119.578 119.800 0.073 0.000 2.199 12 Q HA 0.400 4.740 4.340 0.000 0.000 0.232 12 Q C -0.748 175.370 176.000 0.196 0.000 0.969 12 Q CA -0.555 55.312 55.803 0.107 0.000 0.925 12 Q CB 1.002 29.789 28.738 0.081 0.000 1.198 12 Q HN 0.215 nan 8.270 nan 0.000 0.494 13 Y N 1.865 122.190 120.300 0.041 0.000 2.526 13 Y HA 0.354 4.904 4.550 -0.000 0.000 0.328 13 Y C -1.967 173.958 175.900 0.042 0.000 0.995 13 Y CA -1.982 56.148 58.100 0.050 0.000 1.304 13 Y CB 0.887 39.367 38.460 0.033 0.000 1.096 13 Y HN 0.678 nan 8.280 nan 0.000 0.499 14 L N 5.748 127.002 121.223 0.051 0.000 2.278 14 L HA 0.358 4.698 4.340 0.000 0.000 0.287 14 L C 1.153 177.880 176.870 -0.238 0.000 1.072 14 L CA 0.676 55.441 54.840 -0.124 0.000 0.819 14 L CB 1.139 43.191 42.059 -0.012 0.000 1.176 14 L HN 0.769 nan 8.230 nan 0.000 0.435 15 T N 3.559 117.844 114.554 -0.448 0.000 2.946 15 T HA -0.069 4.281 4.350 0.000 0.000 0.271 15 T C 1.134 175.774 174.700 -0.100 0.000 1.104 15 T CA 1.647 63.537 62.100 -0.350 0.000 1.114 15 T CB 0.014 68.691 68.868 -0.318 0.000 0.867 15 T HN 0.739 nan 8.240 nan 0.000 0.513 16 A N 1.394 124.158 122.820 -0.094 0.000 2.535 16 A HA 0.322 4.642 4.320 0.000 0.000 0.273 16 A C 0.352 177.884 177.584 -0.086 0.000 1.267 16 A CA -0.493 51.503 52.037 -0.069 0.000 0.940 16 A CB 0.033 18.990 19.000 -0.072 0.000 1.101 16 A HN 0.552 nan 8.150 nan 0.000 0.521 17 D N -0.513 119.836 120.400 -0.085 0.000 2.384 17 D HA 0.197 4.837 4.640 0.000 0.000 0.244 17 D C -0.249 175.894 176.300 -0.262 0.000 1.251 17 D CA -0.429 53.433 54.000 -0.230 0.000 0.961 17 D CB 0.355 41.010 40.800 -0.241 0.000 1.116 17 D HN 0.004 nan 8.370 nan 0.000 0.484 18 N N -0.286 118.116 118.700 -0.496 0.000 2.722 18 N HA 0.172 4.912 4.740 0.000 0.000 0.242 18 N C -2.060 173.269 175.510 -0.303 0.000 1.398 18 N CA -0.430 52.447 53.050 -0.288 0.000 0.755 18 N CB -0.123 38.255 38.487 -0.182 0.000 1.268 18 N HN 0.300 nan 8.380 nan 0.000 0.522 19 Y N -0.341 119.972 120.300 0.023 0.000 2.650 19 Y HA 0.524 5.074 4.550 -0.000 0.000 0.331 19 Y C 0.687 176.591 175.900 0.007 0.000 1.082 19 Y CA -0.757 57.352 58.100 0.015 0.000 1.171 19 Y CB 1.032 39.502 38.460 0.016 0.000 1.326 19 Y HN 0.193 nan 8.280 nan 0.000 0.513 20 Q N 0.532 120.450 119.800 0.197 0.000 2.205 20 Q HA 0.707 5.047 4.340 0.000 0.000 0.249 20 Q C -0.998 175.040 176.000 0.064 0.000 0.948 20 Q CA -0.801 55.058 55.803 0.093 0.000 0.895 20 Q CB 1.861 30.636 28.738 0.062 0.000 1.249 20 Q HN 0.738 nan 8.270 nan 0.000 0.458 21 S N -0.251 115.468 115.700 0.033 0.000 2.570 21 S HA 0.629 5.099 4.470 0.000 0.000 0.270 21 S C -2.658 171.942 174.600 0.000 0.000 1.149 21 S CA -1.303 56.903 58.200 0.010 0.000 0.837 21 S CB 0.773 63.976 63.200 0.005 0.000 1.124 21 S HN 0.538 nan 8.310 nan 0.000 0.465 22 P HA 0.292 nan 4.420 nan 0.000 0.271 22 P C -0.626 176.667 177.300 -0.012 0.000 1.218 22 P CA -0.264 62.831 63.100 -0.009 0.000 0.780 22 P CB 0.335 32.028 31.700 -0.013 0.000 0.901 23 C N 2.214 121.509 119.300 -0.008 0.000 2.415 23 C HA 0.482 4.942 4.460 0.000 0.000 0.369 23 C C 1.799 176.780 174.990 -0.016 0.000 1.279 23 C CA 0.169 59.179 59.018 -0.013 0.000 1.886 23 C CB -0.828 26.911 27.740 -0.002 0.000 2.468 23 C HN 0.745 nan 8.230 nan 0.000 0.553 24 A N 5.159 127.961 122.820 -0.030 0.000 2.119 24 A HA 0.219 4.539 4.320 0.000 0.000 0.216 24 A C 0.851 178.418 177.584 -0.028 0.000 1.152 24 A CA 0.938 52.957 52.037 -0.031 0.000 0.708 24 A CB -0.165 18.810 19.000 -0.041 0.000 0.805 24 A HN 0.852 nan 8.150 nan 0.000 0.460 25 I N 1.872 122.420 120.570 -0.037 0.000 2.750 25 I HA 0.206 4.376 4.170 0.000 0.000 0.279 25 I C -2.497 173.647 176.117 0.044 0.000 1.206 25 I CA -1.829 59.462 61.300 -0.015 0.000 1.101 25 I CB 1.224 39.157 38.000 -0.113 0.000 1.431 25 I HN 0.082 nan 8.210 nan 0.000 0.551 26 P HA 0.085 nan 4.420 nan 0.000 0.272 26 P C 0.100 177.458 177.300 0.096 0.000 1.223 26 P CA 0.315 63.452 63.100 0.062 0.000 0.784 26 P CB 0.774 32.496 31.700 0.037 0.000 0.923 27 E N -1.264 118.989 120.200 0.088 0.000 2.883 27 E HA -0.254 4.096 4.350 0.000 0.000 0.271 27 E C -0.187 176.474 176.600 0.103 0.000 1.049 27 E CA 0.621 57.066 56.400 0.076 0.000 0.817 27 E CB -2.244 27.481 29.700 0.043 0.000 1.407 27 E HN 0.541 nan 8.360 nan 0.000 0.434 28 F N 1.895 121.844 119.950 -0.002 0.000 2.538 28 F HA 0.129 4.656 4.527 0.000 0.000 0.371 28 F C 0.886 176.685 175.800 -0.001 0.000 1.087 28 F CA -0.302 57.697 58.000 -0.002 0.000 1.250 28 F CB 0.572 39.571 39.000 -0.002 0.000 1.110 28 F HN -0.224 nan 8.300 nan 0.000 0.570 29 D N 5.980 126.020 120.400 -0.599 0.000 2.435 29 D HA 0.145 4.785 4.640 0.000 0.000 0.230 29 D C -0.659 175.359 176.300 -0.469 0.000 1.215 29 D CA -0.088 53.663 54.000 -0.416 0.000 0.947 29 D CB 0.274 40.865 40.800 -0.349 0.000 1.048 29 D HN 0.262 nan 8.370 nan 0.000 0.512 30 V N 3.881 123.740 119.914 -0.091 0.000 2.585 30 V HA 0.043 4.163 4.120 0.000 0.000 0.296 30 V C 1.104 177.211 176.094 0.021 0.000 1.035 30 V CA -0.117 62.241 62.300 0.097 0.000 1.084 30 V CB 1.049 32.974 31.823 0.170 0.000 0.953 30 V HN 0.518 nan 8.190 nan 0.000 0.483 31 T N 8.299 122.884 114.554 0.051 0.000 2.867 31 T HA 0.157 4.507 4.350 0.000 0.000 0.297 31 T C -1.544 173.172 174.700 0.027 0.000 0.989 31 T CA -0.390 61.723 62.100 0.022 0.000 1.159 31 T CB 0.401 69.294 68.868 0.040 0.000 0.928 31 T HN 0.671 nan 8.240 nan 0.000 0.538 32 P HA 0.283 nan 4.420 nan 0.000 0.272 32 P C -2.378 174.929 177.300 0.013 0.000 1.230 32 P CA -1.181 61.926 63.100 0.011 0.000 0.788 32 P CB -0.135 31.566 31.700 0.001 0.000 0.949 33 P HA 0.409 nan 4.420 nan 0.000 0.278 33 P C -0.378 176.925 177.300 0.006 0.000 1.266 33 P CA -0.405 62.701 63.100 0.010 0.000 0.807 33 P CB 0.946 32.651 31.700 0.009 0.000 1.094 34 I N -3.278 117.294 120.570 0.005 0.000 2.892 34 I HA 0.478 4.648 4.170 0.000 0.000 0.306 34 I C -0.473 175.645 176.117 0.001 0.000 1.078 34 I CA -1.117 60.184 61.300 0.002 0.000 1.032 34 I CB 1.971 39.972 38.000 0.002 0.000 1.229 34 I HN -0.003 nan 8.210 nan 0.000 0.435 35 D N 4.325 124.724 120.400 -0.001 0.000 2.470 35 D HA 0.358 4.998 4.640 0.000 0.000 0.226 35 D C -0.249 176.049 176.300 -0.002 0.000 1.196 35 D CA -0.034 53.965 54.000 -0.002 0.000 0.979 35 D CB 0.001 40.800 40.800 -0.003 0.000 1.059 35 D HN 0.431 nan 8.370 nan 0.000 0.515 36 I N 4.061 124.630 120.570 -0.002 0.000 2.395 36 I HA 0.217 4.387 4.170 0.000 0.000 0.289 36 I C -1.575 174.539 176.117 -0.005 0.000 1.023 36 I CA -1.814 59.485 61.300 -0.003 0.000 1.350 36 I CB 0.816 38.815 38.000 -0.002 0.000 1.409 36 I HN 0.170 nan 8.210 nan 0.000 0.507 37 P HA 0.177 nan 4.420 nan 0.000 0.272 37 P C 0.431 177.726 177.300 -0.009 0.000 1.223 37 P CA 0.140 63.236 63.100 -0.008 0.000 0.784 37 P CB 0.639 32.334 31.700 -0.008 0.000 0.923 38 G N 0.352 109.146 108.800 -0.011 0.000 2.212 38 G HA2 -0.241 3.719 3.960 0.000 0.000 0.255 38 G HA3 -0.241 3.719 3.960 0.000 0.000 0.255 38 G C 0.027 174.921 174.900 -0.011 0.000 1.062 38 G CA -0.114 44.979 45.100 -0.012 0.000 0.815 38 G HN 0.702 nan 8.290 nan 0.000 0.497 39 E N -0.436 119.758 120.200 -0.010 0.000 2.366 39 E HA 0.507 4.857 4.350 0.000 0.000 0.266 39 E C 0.149 176.743 176.600 -0.011 0.000 1.051 39 E CA -0.572 55.822 56.400 -0.009 0.000 0.884 39 E CB 0.956 30.652 29.700 -0.008 0.000 1.006 39 E HN 0.197 nan 8.360 nan 0.000 0.417 40 V N 5.188 125.095 119.914 -0.011 0.000 2.555 40 V HA 0.327 4.447 4.120 0.000 0.000 0.302 40 V C 0.682 176.770 176.094 -0.010 0.000 1.038 40 V CA -0.813 61.480 62.300 -0.012 0.000 0.887 40 V CB 1.570 33.385 31.823 -0.013 0.000 0.991 40 V HN 0.729 nan 8.190 nan 0.000 0.434 41 R N 1.641 122.135 120.500 -0.010 0.000 2.250 41 R HA 0.314 4.654 4.340 0.000 0.000 0.194 41 R C 0.340 176.636 176.300 -0.006 0.000 0.927 41 R CA 0.169 56.265 56.100 -0.007 0.000 1.052 41 R CB 0.198 30.493 30.300 -0.008 0.000 1.055 41 R HN 0.668 nan 8.270 nan 0.000 0.537 42 N N 0.277 118.973 118.700 -0.007 0.000 2.235 42 N HA 0.146 4.886 4.740 0.000 0.000 0.293 42 N C 0.622 176.130 175.510 -0.004 0.000 1.083 42 N CA -0.245 52.802 53.050 -0.004 0.000 0.801 42 N CB 1.553 40.035 38.487 -0.009 0.000 1.559 42 N HN -0.280 nan 8.380 nan 0.000 0.472 43 M N 1.686 121.290 119.600 0.007 0.000 2.279 43 M HA -0.026 4.454 4.480 0.000 0.000 0.264 43 M C 1.622 177.923 176.300 0.002 0.000 1.062 43 M CA 1.060 56.370 55.300 0.016 0.000 1.099 43 M CB -0.560 32.078 32.600 0.064 0.000 1.394 43 M HN 0.576 nan 8.290 nan 0.000 0.426 44 M N -0.240 119.355 119.600 -0.009 0.000 2.460 44 M HA -0.107 4.373 4.480 0.000 0.000 0.263 44 M C 1.710 177.991 176.300 -0.031 0.000 1.071 44 M CA 1.064 56.357 55.300 -0.012 0.000 1.096 44 M CB -1.014 31.590 32.600 0.007 0.000 1.408 44 M HN 0.355 nan 8.290 nan 0.000 0.463 45 E N 0.195 120.378 120.200 -0.028 0.000 2.106 45 E HA -0.134 4.216 4.350 0.000 0.000 0.192 45 E C 2.040 178.612 176.600 -0.048 0.000 0.984 45 E CA 0.923 57.301 56.400 -0.036 0.000 0.806 45 E CB -0.091 29.592 29.700 -0.028 0.000 0.750 45 E HN 0.481 nan 8.360 nan 0.000 0.458 46 L N 0.258 121.457 121.223 -0.040 0.000 2.156 46 L HA -0.040 4.300 4.340 0.000 0.000 0.208 46 L C 2.459 179.287 176.870 -0.071 0.000 1.095 46 L CA 0.669 55.483 54.840 -0.044 0.000 0.770 46 L CB -0.400 41.645 42.059 -0.022 0.000 0.914 46 L HN 0.095 nan 8.230 nan 0.000 0.439 47 A N -0.069 122.696 122.820 -0.091 0.000 2.168 47 A HA -0.102 4.218 4.320 0.000 0.000 0.215 47 A C 1.885 179.339 177.584 -0.218 0.000 1.152 47 A CA 0.841 52.778 52.037 -0.167 0.000 0.716 47 A CB -0.266 18.615 19.000 -0.199 0.000 0.794 47 A HN 0.456 nan 8.150 nan 0.000 0.465 48 E N -0.562 119.544 120.200 -0.157 0.000 2.479 48 E HA 0.202 4.552 4.350 0.000 0.000 0.193 48 E C -0.479 176.040 176.600 -0.135 0.000 1.049 48 E CA -0.198 56.109 56.400 -0.154 0.000 0.870 48 E CB 0.203 29.837 29.700 -0.110 0.000 0.944 48 E HN 0.606 nan 8.360 nan 0.000 0.492 49 I N 1.784 122.282 120.570 -0.120 0.000 2.385 49 I HA 0.099 4.269 4.170 0.000 0.000 0.294 49 I C 0.178 176.230 176.117 -0.108 0.000 0.988 49 I CA -0.832 60.406 61.300 -0.104 0.000 1.265 49 I CB 1.000 38.954 38.000 -0.076 0.000 1.388 49 I HN -0.195 nan 8.210 nan 0.000 0.480 50 D N 4.181 124.513 120.400 -0.114 0.000 2.458 50 D HA 0.138 4.778 4.640 0.000 0.000 0.243 50 D C -0.256 176.067 176.300 0.040 0.000 1.146 50 D CA 0.782 54.736 54.000 -0.076 0.000 0.877 50 D CB 0.942 41.627 40.800 -0.192 0.000 1.176 50 D HN 0.417 nan 8.370 nan 0.000 0.461 51 T N 2.640 117.254 114.554 0.101 0.000 2.886 51 T HA 0.301 4.651 4.350 0.000 0.000 0.292 51 T C 0.079 174.828 174.700 0.082 0.000 1.012 51 T CA -0.633 61.526 62.100 0.098 0.000 0.982 51 T CB 1.328 70.198 68.868 0.003 0.000 1.018 51 T HN 0.260 nan 8.240 nan 0.000 0.451 52 M N 4.403 123.968 119.600 -0.057 0.000 2.238 52 M HA 0.375 4.855 4.480 0.000 0.000 0.350 52 M C -0.726 175.495 176.300 -0.132 0.000 1.321 52 M CA 0.062 55.099 55.300 -0.439 0.000 1.097 52 M CB 0.130 32.364 32.600 -0.610 0.000 1.713 52 M HN 0.514 nan 8.290 nan 0.000 0.455 53 I N 8.115 128.618 120.570 -0.112 0.000 2.365 53 I HA 0.285 4.455 4.170 0.000 0.000 0.291 53 I C -1.837 174.396 176.117 0.195 0.000 1.004 53 I CA -1.935 59.410 61.300 0.074 0.000 1.311 53 I CB 0.896 38.934 38.000 0.063 0.000 1.401 53 I HN 0.525 nan 8.210 nan 0.000 0.491 54 P HA 0.166 nan 4.420 nan 0.000 0.238 54 P C 0.640 177.896 177.300 -0.073 0.000 1.794 54 P CA -0.107 62.889 63.100 -0.172 0.000 1.088 54 P CB 0.344 31.847 31.700 -0.328 0.000 1.923 55 L N 0.483 121.708 121.223 0.003 0.000 2.141 55 L HA -0.041 4.299 4.340 0.000 0.000 0.209 55 L C 1.409 178.275 176.870 -0.007 0.000 1.094 55 L CA 1.059 55.917 54.840 0.031 0.000 0.763 55 L CB -0.432 41.679 42.059 0.086 0.000 0.908 55 L HN 0.209 nan 8.230 nan 0.000 0.437 56 N N 0.689 119.364 118.700 -0.042 0.000 3.229 56 N HA 0.176 4.916 4.740 0.000 0.000 0.275 56 N C 0.029 175.494 175.510 -0.074 0.000 1.225 56 N CA 0.051 53.073 53.050 -0.047 0.000 1.119 56 N CB 0.484 38.950 38.487 -0.035 0.000 1.392 56 N HN 0.191 nan 8.380 nan 0.000 0.520 57 L N 1.247 122.433 121.223 -0.063 0.000 2.779 57 L HA 0.084 4.424 4.340 0.000 0.000 0.239 57 L C 0.939 177.778 176.870 -0.051 0.000 1.245 57 L CA -0.139 54.659 54.840 -0.070 0.000 1.064 57 L CB -0.910 41.115 42.059 -0.058 0.000 1.350 57 L HN 0.282 nan 8.230 nan 0.000 0.455 58 T N -4.641 109.886 114.554 -0.045 0.000 2.860 58 T HA 0.072 4.422 4.350 0.000 0.000 0.299 58 T C 1.368 176.046 174.700 -0.037 0.000 1.045 58 T CA -0.661 61.419 62.100 -0.033 0.000 1.071 58 T CB 0.979 69.831 68.868 -0.027 0.000 0.985 58 T HN 0.128 nan 8.240 nan 0.000 0.537 59 N N 1.120 119.802 118.700 -0.030 0.000 2.132 59 N HA -0.165 4.575 4.740 0.000 0.000 0.191 59 N C 1.804 177.295 175.510 -0.032 0.000 1.015 59 N CA 1.491 54.523 53.050 -0.030 0.000 0.864 59 N CB -0.297 38.177 38.487 -0.022 0.000 1.006 59 N HN 0.706 nan 8.380 nan 0.000 0.430 60 Q N -0.175 119.608 119.800 -0.028 0.000 2.331 60 Q HA 0.123 4.463 4.340 0.000 0.000 0.203 60 Q C 1.664 177.644 176.000 -0.033 0.000 0.944 60 Q CA 0.520 56.307 55.803 -0.027 0.000 0.892 60 Q CB 0.291 29.017 28.738 -0.020 0.000 0.983 60 Q HN 0.350 nan 8.270 nan 0.000 0.482 61 R N 0.743 121.217 120.500 -0.042 0.000 2.206 61 R HA 0.060 4.400 4.340 0.000 0.000 0.198 61 R C 0.290 176.540 176.300 -0.085 0.000 0.986 61 R CA 0.036 56.103 56.100 -0.055 0.000 1.029 61 R CB 0.208 30.477 30.300 -0.052 0.000 0.966 61 R HN 0.078 nan 8.270 nan 0.000 0.487 62 K N 2.152 122.500 120.400 -0.087 0.000 2.485 62 K HA -0.020 4.300 4.320 0.000 0.000 0.277 62 K C -0.271 176.261 176.600 -0.112 0.000 0.990 62 K CA 0.019 56.237 56.287 -0.115 0.000 0.994 62 K CB 0.223 32.666 32.500 -0.095 0.000 0.906 62 K HN 0.009 nan 8.250 nan 0.000 0.488 63 N N 0.136 118.749 118.700 -0.145 0.000 2.747 63 N HA -0.170 4.570 4.740 0.000 0.000 0.249 63 N C -0.876 174.585 175.510 -0.081 0.000 1.107 63 N CA 1.704 54.684 53.050 -0.117 0.000 0.707 63 N CB -1.591 36.840 38.487 -0.094 0.000 1.054 63 N HN 1.014 nan 8.380 nan 0.000 0.555 64 T N -5.043 109.457 114.554 -0.090 0.000 2.787 64 T HA 0.506 4.856 4.350 0.000 0.000 0.297 64 T C 1.211 175.895 174.700 -0.028 0.000 1.221 64 T CA -0.887 61.188 62.100 -0.041 0.000 1.006 64 T CB 1.280 70.128 68.868 -0.033 0.000 1.328 64 T HN -0.178 nan 8.240 nan 0.000 0.509 65 M N 0.800 120.425 119.600 0.041 0.000 2.460 65 M HA -0.013 4.467 4.480 0.000 0.000 0.263 65 M C 0.917 177.279 176.300 0.104 0.000 1.071 65 M CA 1.062 56.442 55.300 0.133 0.000 1.096 65 M CB -1.063 31.604 32.600 0.111 0.000 1.408 65 M HN 0.660 nan 8.290 nan 0.000 0.463 66 D N 0.567 120.977 120.400 0.016 0.000 2.347 66 D HA -0.053 4.587 4.640 0.000 0.000 0.215 66 D C 1.902 178.173 176.300 -0.049 0.000 0.976 66 D CA 0.629 54.629 54.000 0.000 0.000 0.884 66 D CB -0.036 40.757 40.800 -0.011 0.000 0.915 66 D HN 0.524 nan 8.370 nan 0.000 0.526 67 M N -1.659 117.847 119.600 -0.156 0.000 2.476 67 M HA -0.078 4.402 4.480 0.000 0.000 0.262 67 M C 1.000 177.129 176.300 -0.285 0.000 1.079 67 M CA 1.204 56.348 55.300 -0.260 0.000 1.104 67 M CB -0.287 32.077 32.600 -0.392 0.000 1.409 67 M HN -0.142 nan 8.290 nan 0.000 0.467 68 Y N 1.209 121.491 120.300 -0.031 0.000 2.500 68 Y HA 0.333 4.883 4.550 0.000 0.000 0.270 68 Y C 0.382 176.261 175.900 -0.034 0.000 1.134 68 Y CA -0.140 57.931 58.100 -0.048 0.000 1.293 68 Y CB 0.235 38.654 38.460 -0.068 0.000 1.063 68 Y HN 0.196 nan 8.280 nan 0.000 0.534 69 R N 0.483 121.047 120.500 0.107 0.000 2.255 69 R HA 0.534 4.874 4.340 0.000 0.000 0.326 69 R C -1.234 175.096 176.300 0.050 0.000 0.986 69 R CA -0.541 55.604 56.100 0.075 0.000 0.847 69 R CB 1.766 32.100 30.300 0.057 0.000 1.111 69 R HN -0.198 nan 8.270 nan 0.000 0.452 70 V N 3.017 122.968 119.914 0.063 0.000 2.357 70 V HA 0.168 4.288 4.120 0.000 0.000 0.284 70 V C 0.148 176.269 176.094 0.043 0.000 1.018 70 V CA -0.660 61.668 62.300 0.046 0.000 0.841 70 V CB 1.314 33.170 31.823 0.056 0.000 0.991 70 V HN 0.727 nan 8.190 nan 0.000 0.437 71 E N 4.991 125.210 120.200 0.031 0.000 2.283 71 E HA 0.556 4.906 4.350 0.000 0.000 0.278 71 E C -1.188 175.447 176.600 0.059 0.000 1.027 71 E CA -0.399 56.023 56.400 0.036 0.000 0.843 71 E CB 1.011 30.727 29.700 0.027 0.000 1.062 71 E HN 0.575 nan 8.360 nan 0.000 0.401 72 L N 3.180 124.455 121.223 0.087 0.000 2.286 72 L HA 0.551 4.891 4.340 0.000 0.000 0.265 72 L C -0.409 176.554 176.870 0.154 0.000 1.012 72 L CA -1.172 53.768 54.840 0.167 0.000 0.818 72 L CB 1.789 43.972 42.059 0.206 0.000 1.337 72 L HN 0.683 nan 8.230 nan 0.000 0.438 73 N N -2.270 116.541 118.700 0.185 0.000 2.732 73 N HA 0.199 4.939 4.740 0.000 0.000 0.259 73 N C -0.901 174.630 175.510 0.035 0.000 1.402 73 N CA -0.827 52.274 53.050 0.084 0.000 0.829 73 N CB 0.769 39.277 38.487 0.036 0.000 1.495 73 N HN 0.519 nan 8.380 nan 0.000 0.511 74 D N -0.814 119.590 120.400 0.007 0.000 2.344 74 D HA 0.182 4.822 4.640 0.000 0.000 0.242 74 D C 0.106 176.358 176.300 -0.080 0.000 1.159 74 D CA -0.402 53.582 54.000 -0.025 0.000 0.859 74 D CB -0.711 40.090 40.800 0.002 0.000 0.925 74 D HN 0.716 nan 8.370 nan 0.000 0.510 75 A N 0.346 123.088 122.820 -0.130 0.000 2.386 75 A HA 0.511 4.831 4.320 0.000 0.000 0.246 75 A C 0.851 178.325 177.584 -0.183 0.000 1.089 75 A CA -0.029 51.922 52.037 -0.144 0.000 0.790 75 A CB 0.094 19.003 19.000 -0.153 0.000 1.042 75 A HN 0.453 nan 8.150 nan 0.000 0.497 76 A N 0.072 122.817 122.820 -0.124 0.000 2.492 76 A HA 0.364 4.684 4.320 0.000 0.000 0.236 76 A C 0.470 177.973 177.584 -0.135 0.000 1.078 76 A CA 0.265 52.248 52.037 -0.090 0.000 0.773 76 A CB -0.489 18.483 19.000 -0.048 0.000 1.023 76 A HN 1.209 nan 8.150 nan 0.000 0.504 77 H N 0.860 119.845 119.070 -0.141 0.000 3.094 77 H HA 0.298 4.854 4.556 0.000 0.000 0.320 77 H C 0.415 175.694 175.328 -0.080 0.000 1.000 77 H CA 1.249 57.222 56.048 -0.125 0.000 1.413 77 H CB 0.274 30.005 29.762 -0.051 0.000 1.405 77 H HN 0.754 nan 8.280 nan 0.000 0.586 78 S N 2.585 117.817 115.700 -0.781 0.000 2.570 78 S HA 0.232 4.702 4.470 0.000 0.000 0.286 78 S C -0.146 174.188 174.600 -0.443 0.000 1.099 78 S CA -0.963 56.965 58.200 -0.453 0.000 0.913 78 S CB 1.919 65.004 63.200 -0.192 0.000 1.085 78 S HN 0.663 nan 8.310 nan 0.000 0.480 79 D N 1.452 121.763 120.400 -0.148 0.000 2.340 79 D HA 0.167 4.807 4.640 0.000 0.000 0.217 79 D C 0.534 176.983 176.300 0.247 0.000 1.081 79 D CA 0.390 54.419 54.000 0.047 0.000 0.842 79 D CB 0.253 41.072 40.800 0.033 0.000 0.934 79 D HN 0.783 nan 8.370 nan 0.000 0.511 80 T N -0.363 114.298 114.554 0.179 0.000 2.897 80 T HA 0.384 4.734 4.350 0.000 0.000 0.294 80 T C -2.447 172.305 174.700 0.087 0.000 1.004 80 T CA -1.738 60.470 62.100 0.180 0.000 1.106 80 T CB 1.652 70.557 68.868 0.062 0.000 0.949 80 T HN -0.135 nan 8.240 nan 0.000 0.520 81 P HA 0.175 nan 4.420 nan 0.000 0.268 81 P C 0.544 177.600 177.300 -0.406 0.000 1.205 81 P CA -0.286 62.352 63.100 -0.771 0.000 0.771 81 P CB 0.855 32.174 31.700 -0.636 0.000 0.858 82 I N 1.526 121.813 120.570 -0.472 0.000 2.584 82 I HA -0.071 4.099 4.170 0.000 0.000 0.255 82 I C 0.851 176.834 176.117 -0.224 0.000 1.145 82 I CA 1.066 62.192 61.300 -0.290 0.000 1.462 82 I CB -0.198 37.577 38.000 -0.375 0.000 1.102 82 I HN 0.337 nan 8.210 nan 0.000 0.433 83 L N -2.805 118.255 121.223 -0.271 0.000 2.622 83 L HA 0.639 4.979 4.340 0.000 0.000 0.258 83 L C -1.373 175.395 176.870 -0.169 0.000 0.996 83 L CA -0.917 53.823 54.840 -0.166 0.000 0.858 83 L CB 1.653 43.648 42.059 -0.106 0.000 1.449 83 L HN -0.295 nan 8.230 nan 0.000 0.411 84 C N 1.267 120.517 119.300 -0.083 0.000 2.698 84 C HA 0.912 5.372 4.460 0.000 0.000 0.309 84 C C -0.511 174.492 174.990 0.022 0.000 1.186 84 C CA -0.547 58.450 59.018 -0.036 0.000 1.474 84 C CB 1.488 29.209 27.740 -0.031 0.000 2.020 84 C HN 0.886 nan 8.230 nan 0.000 0.474 85 L N 1.284 122.547 121.223 0.067 0.000 2.465 85 L HA 0.590 4.930 4.340 0.000 0.000 0.257 85 L C -0.472 176.495 176.870 0.163 0.000 0.988 85 L CA 0.023 54.919 54.840 0.093 0.000 0.827 85 L CB 2.458 44.545 42.059 0.047 0.000 1.397 85 L HN 0.672 nan 8.230 nan 0.000 0.410 86 S N 1.421 117.217 115.700 0.159 0.000 2.509 86 S HA 0.448 4.918 4.470 0.000 0.000 0.297 86 S C -0.455 174.225 174.600 0.134 0.000 1.118 86 S CA -0.433 57.862 58.200 0.158 0.000 1.074 86 S CB 1.630 64.925 63.200 0.157 0.000 1.038 86 S HN 0.402 nan 8.310 nan 0.000 0.498 87 L N 4.185 125.484 121.223 0.127 0.000 2.376 87 L HA 0.304 4.644 4.340 0.000 0.000 0.250 87 L C -0.358 176.639 176.870 0.211 0.000 1.335 87 L CA 0.572 55.527 54.840 0.191 0.000 1.214 87 L CB -0.862 41.353 42.059 0.261 0.000 1.395 87 L HN 0.496 nan 8.230 nan 0.000 0.424 88 S N 4.198 119.991 115.700 0.156 0.000 2.158 88 S HA 0.306 4.776 4.470 0.000 0.000 0.160 88 S C -1.645 172.982 174.600 0.046 0.000 1.693 88 S CA -0.616 57.677 58.200 0.156 0.000 1.251 88 S CB 0.833 64.121 63.200 0.147 0.000 1.153 88 S HN 0.408 nan 8.310 nan 0.000 0.439 89 P HA -0.150 nan 4.420 nan 0.000 0.218 89 P C 1.002 178.212 177.300 -0.150 0.000 1.146 89 P CA 1.145 64.121 63.100 -0.207 0.000 0.813 89 P CB 0.248 31.634 31.700 -0.525 0.000 0.778 90 A N -0.360 122.393 122.820 -0.111 0.000 2.115 90 A HA 0.091 4.411 4.320 0.000 0.000 0.211 90 A C 2.157 179.744 177.584 0.004 0.000 1.169 90 A CA 1.115 53.123 52.037 -0.049 0.000 0.787 90 A CB -0.460 18.535 19.000 -0.008 0.000 0.858 90 A HN 0.363 nan 8.150 nan 0.000 0.474 91 S N -1.183 114.542 115.700 0.043 0.000 2.564 91 S HA 0.075 4.545 4.470 0.000 0.000 0.231 91 S C 0.503 175.145 174.600 0.070 0.000 1.067 91 S CA 0.084 58.324 58.200 0.066 0.000 0.908 91 S CB -0.421 62.835 63.200 0.092 0.000 0.809 91 S HN 0.455 nan 8.310 nan 0.000 0.491 92 D N 4.328 124.772 120.400 0.073 0.000 2.450 92 D HA 0.072 4.712 4.640 0.000 0.000 0.247 92 D C -1.240 175.107 176.300 0.079 0.000 1.162 92 D CA -1.164 52.885 54.000 0.082 0.000 0.879 92 D CB 1.438 42.293 40.800 0.093 0.000 1.163 92 D HN 0.098 nan 8.370 nan 0.000 0.472 93 P HA -0.165 nan 4.420 nan 0.000 0.218 93 P C 0.938 178.312 177.300 0.124 0.000 1.146 93 P CA 1.089 64.256 63.100 0.111 0.000 0.813 93 P CB 0.254 32.000 31.700 0.076 0.000 0.778 94 R N -1.011 119.543 120.500 0.090 0.000 2.200 94 R HA 0.170 4.510 4.340 0.000 0.000 0.208 94 R C 2.379 178.738 176.300 0.099 0.000 1.033 94 R CA 0.601 56.751 56.100 0.083 0.000 1.000 94 R CB -0.283 30.063 30.300 0.076 0.000 0.906 94 R HN 0.267 nan 8.270 nan 0.000 0.462 95 L N -1.166 120.110 121.223 0.089 0.000 2.500 95 L HA 0.265 4.605 4.340 0.000 0.000 0.219 95 L C 2.219 179.097 176.870 0.013 0.000 1.057 95 L CA 0.170 55.044 54.840 0.056 0.000 0.854 95 L CB -0.122 41.967 42.059 0.051 0.000 1.078 95 L HN 0.087 nan 8.230 nan 0.000 0.480 96 A N -0.494 122.325 122.820 -0.002 0.000 2.076 96 A HA -0.194 4.126 4.320 0.000 0.000 0.220 96 A C 1.667 179.111 177.584 -0.234 0.000 1.160 96 A CA 1.344 53.320 52.037 -0.101 0.000 0.653 96 A CB -0.615 18.304 19.000 -0.135 0.000 0.801 96 A HN 0.476 nan 8.150 nan 0.000 0.455 97 H N -0.510 118.596 119.070 0.061 0.000 2.672 97 H HA 0.101 4.657 4.556 0.000 0.000 0.277 97 H C 0.568 175.931 175.328 0.059 0.000 1.074 97 H CA 0.658 56.735 56.048 0.048 0.000 1.173 97 H CB -0.086 29.659 29.762 -0.028 0.000 1.558 97 H HN 0.603 nan 8.280 nan 0.000 0.539 98 T N -2.102 112.514 114.554 0.102 0.000 2.816 98 T HA 0.065 4.415 4.350 0.000 0.000 0.282 98 T C 1.608 176.330 174.700 0.036 0.000 0.993 98 T CA -0.608 61.529 62.100 0.062 0.000 0.994 98 T CB 1.556 70.426 68.868 0.003 0.000 1.025 98 T HN -0.056 nan 8.240 nan 0.000 0.529 99 M N 0.575 120.183 119.600 0.014 0.000 2.108 99 M HA 0.014 4.494 4.480 0.000 0.000 0.261 99 M C 1.777 178.064 176.300 -0.022 0.000 1.066 99 M CA 1.365 56.670 55.300 0.008 0.000 1.107 99 M CB -1.408 31.186 32.600 -0.010 0.000 1.356 99 M HN 0.718 nan 8.290 nan 0.000 0.406 100 L N -0.168 121.004 121.223 -0.084 0.000 1.994 100 L HA 0.024 4.364 4.340 0.000 0.000 0.208 100 L C 2.233 179.043 176.870 -0.100 0.000 1.071 100 L CA 2.417 57.166 54.840 -0.150 0.000 0.745 100 L CB -1.540 40.358 42.059 -0.269 0.000 0.892 100 L HN 0.389 nan 8.230 nan 0.000 0.431 101 G N -1.318 107.434 108.800 -0.080 0.000 2.422 101 G HA2 -0.215 3.745 3.960 0.000 0.000 0.218 101 G HA3 -0.215 3.745 3.960 0.000 0.000 0.218 101 G C 1.433 176.317 174.900 -0.027 0.000 1.146 101 G CA 0.597 45.660 45.100 -0.061 0.000 0.769 101 G HN 0.430 nan 8.290 nan 0.000 0.547 102 E N 0.470 120.686 120.200 0.027 0.000 2.077 102 E HA -0.066 4.284 4.350 0.000 0.000 0.193 102 E C 2.596 179.263 176.600 0.111 0.000 0.989 102 E CA 0.578 57.019 56.400 0.069 0.000 0.800 102 E CB -0.188 29.597 29.700 0.142 0.000 0.746 102 E HN 0.526 nan 8.360 nan 0.000 0.452 103 I N 0.425 121.081 120.570 0.144 0.000 2.286 103 I HA -0.237 3.933 4.170 0.000 0.000 0.245 103 I C 2.153 178.447 176.117 0.294 0.000 1.104 103 I CA 0.433 61.883 61.300 0.250 0.000 1.397 103 I CB -0.130 37.965 38.000 0.159 0.000 1.072 103 I HN 0.055 nan 8.210 nan 0.000 0.417 104 L N 0.653 121.972 121.223 0.160 0.000 2.265 104 L HA -0.155 4.185 4.340 0.000 0.000 0.215 104 L C 1.839 178.774 176.870 0.109 0.000 1.117 104 L CA 1.581 56.528 54.840 0.178 0.000 0.782 104 L CB -0.951 41.142 42.059 0.057 0.000 0.914 104 L HN 0.274 nan 8.230 nan 0.000 0.441 105 N N -1.729 116.931 118.700 -0.066 0.000 2.449 105 N HA -0.071 4.669 4.740 0.000 0.000 0.191 105 N C 0.420 175.696 175.510 -0.390 0.000 1.161 105 N CA 0.424 53.295 53.050 -0.297 0.000 0.863 105 N CB 0.239 38.328 38.487 -0.665 0.000 0.980 105 N HN 0.377 nan 8.380 nan 0.000 0.458 106 Y N -1.105 119.133 120.300 -0.102 0.000 2.531 106 Y HA 0.250 4.800 4.550 0.000 0.000 0.249 106 Y C -0.492 175.090 175.900 -0.530 0.000 1.168 106 Y CA -0.220 57.717 58.100 -0.272 0.000 1.226 106 Y CB 0.333 38.629 38.460 -0.273 0.000 1.177 106 Y HN -0.095 nan 8.280 nan 0.000 0.527 107 Y N -1.856 118.488 120.300 0.074 0.000 2.553 107 Y HA 0.294 4.844 4.550 0.000 0.000 0.347 107 Y C 1.172 177.069 175.900 -0.004 0.000 1.019 107 Y CA -1.059 57.065 58.100 0.039 0.000 1.032 107 Y CB 1.752 40.266 38.460 0.090 0.000 1.284 107 Y HN -0.248 nan 8.280 nan 0.000 0.466 108 T N -1.130 113.451 114.554 0.044 0.000 3.044 108 T HA 0.102 4.452 4.350 0.000 0.000 0.255 108 T C -0.203 174.464 174.700 -0.055 0.000 1.073 108 T CA 0.727 62.755 62.100 -0.119 0.000 1.125 108 T CB -0.167 68.473 68.868 -0.379 0.000 0.908 108 T HN 0.528 nan 8.240 nan 0.000 0.480 109 H N -0.169 119.010 119.070 0.181 0.000 2.690 109 H HA 0.537 5.093 4.556 -0.000 0.000 0.368 109 H C -1.030 174.512 175.328 0.358 0.000 1.150 109 H CA -1.462 54.697 56.048 0.184 0.000 1.174 109 H CB 1.805 31.510 29.762 -0.095 0.000 1.684 109 H HN 0.316 nan 8.280 nan 0.000 0.538 110 W N 1.016 122.538 121.300 0.369 0.000 3.107 110 W HA 0.825 5.485 4.660 -0.000 0.000 0.331 110 W C -2.062 174.291 176.519 -0.275 0.000 1.204 110 W CA -1.263 56.114 57.345 0.052 0.000 1.184 110 W CB 1.292 30.789 29.460 0.061 0.000 1.421 110 W HN 0.764 nan 8.180 nan 0.000 0.544 111 A N 1.822 124.137 122.820 -0.842 0.000 2.589 111 A HA 0.902 5.222 4.320 0.000 0.000 0.296 111 A C -0.285 176.357 177.584 -1.569 0.000 1.062 111 A CA -0.006 50.993 52.037 -1.731 0.000 0.686 111 A CB 1.068 18.821 19.000 -2.078 0.000 1.282 111 A HN 2.285 nan 8.150 nan 0.000 0.404 112 G N -0.291 107.605 108.800 -1.507 0.000 2.353 112 G HA2 0.510 4.470 3.960 0.000 0.000 0.424 112 G HA3 0.510 4.470 3.960 0.000 0.000 0.424 112 G C -0.528 174.509 174.900 0.229 0.000 1.320 112 G CA -0.163 44.599 45.100 -0.563 0.000 0.995 112 G HN 1.450 nan 8.290 nan 0.000 0.580 113 S N -0.804 115.085 115.700 0.315 0.000 2.617 113 S HA 0.848 5.318 4.470 0.000 0.000 0.283 113 S C 0.121 174.896 174.600 0.291 0.000 1.189 113 S CA -0.482 57.915 58.200 0.329 0.000 1.036 113 S CB 1.256 64.573 63.200 0.195 0.000 1.014 113 S HN 0.643 nan 8.310 nan 0.000 0.522 114 L N 1.658 122.977 121.223 0.161 0.000 2.309 114 L HA 0.665 5.005 4.340 0.000 0.000 0.261 114 L C -0.669 176.161 176.870 -0.067 0.000 1.021 114 L CA -0.936 53.880 54.840 -0.039 0.000 0.823 114 L CB 1.833 43.840 42.059 -0.086 0.000 1.366 114 L HN 0.608 nan 8.230 nan 0.000 0.423 115 K N 0.581 120.851 120.400 -0.218 0.000 2.482 115 K HA 0.615 4.935 4.320 0.000 0.000 0.251 115 K C -1.771 174.642 176.600 -0.311 0.000 0.936 115 K CA -0.573 55.635 56.287 -0.131 0.000 0.791 115 K CB 2.041 34.487 32.500 -0.090 0.000 1.213 115 K HN 0.158 nan 8.250 nan 0.000 0.428 116 F N 1.255 121.139 119.950 -0.111 0.000 2.411 116 F HA 0.318 4.845 4.527 0.000 0.000 0.352 116 F C -0.037 175.557 175.800 -0.343 0.000 1.123 116 F CA -0.417 57.443 58.000 -0.234 0.000 1.044 116 F CB 2.362 41.271 39.000 -0.151 0.000 1.135 116 F HN 0.436 nan 8.300 nan 0.000 0.461 117 T N 4.429 118.807 114.554 -0.293 0.000 2.797 117 T HA 0.561 4.911 4.350 0.000 0.000 0.279 117 T C -0.910 173.548 174.700 -0.403 0.000 0.991 117 T CA -0.424 61.519 62.100 -0.262 0.000 0.979 117 T CB 0.512 69.283 68.868 -0.161 0.000 0.943 117 T HN 0.135 nan 8.240 nan 0.000 0.444 118 F N 2.479 122.400 119.950 -0.047 0.000 2.482 118 F HA 0.611 5.138 4.527 0.000 0.000 0.331 118 F C -0.229 175.616 175.800 0.075 0.000 1.115 118 F CA -1.227 56.798 58.000 0.041 0.000 0.955 118 F CB 1.411 40.415 39.000 0.007 0.000 1.136 118 F HN 0.279 nan 8.300 nan 0.000 0.452 119 L N 4.525 126.043 121.223 0.493 0.000 2.296 119 L HA 0.519 4.859 4.340 0.000 0.000 0.286 119 L C -1.297 175.930 176.870 0.595 0.000 1.023 119 L CA -0.543 54.583 54.840 0.477 0.000 0.812 119 L CB 0.722 43.025 42.059 0.407 0.000 1.223 119 L HN 0.478 nan 8.230 nan 0.000 0.421 120 F N 5.467 125.709 119.950 0.487 0.000 2.404 120 F HA 0.308 4.835 4.527 -0.000 0.000 0.358 120 F C 0.368 176.288 175.800 0.201 0.000 1.120 120 F CA -0.406 57.790 58.000 0.326 0.000 1.144 120 F CB 0.590 39.737 39.000 0.245 0.000 1.133 120 F HN 0.539 nan 8.300 nan 0.000 0.495 121 C N 5.669 124.761 119.300 -0.346 0.000 2.470 121 C HA 0.449 4.909 4.460 0.000 0.000 0.311 121 C C 1.285 175.985 174.990 -0.484 0.000 1.387 121 C CA -0.449 58.401 59.018 -0.282 0.000 1.783 121 C CB -1.583 26.096 27.740 -0.102 0.000 2.416 121 C HN 0.990 nan 8.230 nan 0.000 0.558 122 G N 1.105 109.271 108.800 -1.056 0.000 2.543 122 G HA2 0.475 4.435 3.960 0.000 0.000 0.290 122 G HA3 0.475 4.435 3.960 0.000 0.000 0.290 122 G C 0.253 175.037 174.900 -0.194 0.000 1.310 122 G CA 0.055 44.752 45.100 -0.672 0.000 1.025 122 G HN 0.529 nan 8.290 nan 0.000 0.502 123 S N -1.160 114.527 115.700 -0.021 0.000 2.634 123 S HA 0.155 4.625 4.470 0.000 0.000 0.261 123 S C 1.582 176.258 174.600 0.128 0.000 1.271 123 S CA 0.303 58.530 58.200 0.046 0.000 0.985 123 S CB 1.012 64.237 63.200 0.041 0.000 0.968 123 S HN 0.691 nan 8.310 nan 0.000 0.568 124 M N 0.450 120.110 119.600 0.100 0.000 2.296 124 M HA 0.064 4.544 4.480 0.000 0.000 0.265 124 M C 1.428 177.788 176.300 0.100 0.000 1.064 124 M CA 1.581 56.946 55.300 0.109 0.000 1.109 124 M CB -0.371 32.274 32.600 0.074 0.000 1.396 124 M HN 0.600 nan 8.290 nan 0.000 0.430 125 M N 0.628 120.278 119.600 0.084 0.000 2.619 125 M HA 0.227 4.707 4.480 0.000 0.000 0.251 125 M C 0.629 176.976 176.300 0.077 0.000 1.106 125 M CA 0.355 55.694 55.300 0.066 0.000 1.086 125 M CB -1.488 31.142 32.600 0.049 0.000 1.465 125 M HN 0.362 nan 8.290 nan 0.000 0.506 126 A N 1.058 123.957 122.820 0.132 0.000 2.331 126 A HA 0.512 4.832 4.320 0.000 0.000 0.283 126 A C 0.622 178.243 177.584 0.061 0.000 1.142 126 A CA -0.264 51.865 52.037 0.154 0.000 0.812 126 A CB 0.266 19.462 19.000 0.327 0.000 1.074 126 A HN 0.437 nan 8.150 nan 0.000 0.497 127 T N -0.891 113.645 114.554 -0.029 0.000 2.864 127 T HA 0.920 5.270 4.350 0.000 0.000 0.289 127 T C -0.093 174.485 174.700 -0.204 0.000 1.082 127 T CA -0.230 61.786 62.100 -0.140 0.000 1.009 127 T CB 1.792 70.614 68.868 -0.077 0.000 1.234 127 T HN 2.346 nan 8.240 nan 0.000 0.526 128 G N 0.243 108.890 108.800 -0.255 0.000 2.347 128 G HA2 0.459 4.419 3.960 0.000 0.000 0.303 128 G HA3 0.459 4.419 3.960 0.000 0.000 0.303 128 G C -2.200 172.533 174.900 -0.279 0.000 1.481 128 G CA -1.076 43.889 45.100 -0.226 0.000 0.914 128 G HN 0.766 nan 8.290 nan 0.000 0.638 129 K N 0.172 120.475 120.400 -0.160 0.000 2.397 129 K HA 0.721 5.041 4.320 0.000 0.000 0.253 129 K C -0.627 175.927 176.600 -0.076 0.000 0.932 129 K CA -0.631 55.578 56.287 -0.131 0.000 0.795 129 K CB 2.353 34.831 32.500 -0.036 0.000 1.159 129 K HN 0.396 nan 8.250 nan 0.000 0.424 130 L N 3.079 124.247 121.223 -0.093 0.000 2.341 130 L HA 0.603 4.943 4.340 0.000 0.000 0.267 130 L C -0.976 175.971 176.870 0.128 0.000 1.009 130 L CA -1.204 53.622 54.840 -0.023 0.000 0.819 130 L CB 1.795 43.768 42.059 -0.143 0.000 1.323 130 L HN 0.457 nan 8.230 nan 0.000 0.425 131 L N 2.393 123.703 121.223 0.144 0.000 2.319 131 L HA 0.593 4.933 4.340 0.000 0.000 0.281 131 L C -1.039 175.954 176.870 0.205 0.000 1.005 131 L CA -0.561 54.400 54.840 0.200 0.000 0.828 131 L CB 1.571 43.729 42.059 0.166 0.000 1.227 131 L HN 0.303 nan 8.230 nan 0.000 0.415 132 V N 3.696 123.738 119.914 0.214 0.000 2.427 132 V HA 0.590 4.710 4.120 0.000 0.000 0.286 132 V C 0.131 176.369 176.094 0.239 0.000 1.034 132 V CA -0.316 62.082 62.300 0.164 0.000 0.893 132 V CB 1.351 33.268 31.823 0.157 0.000 0.982 132 V HN 0.808 nan 8.190 nan 0.000 0.452 133 S N 3.337 119.173 115.700 0.226 0.000 2.599 133 S HA 0.779 5.249 4.470 0.000 0.000 0.287 133 S C -1.761 173.006 174.600 0.278 0.000 1.105 133 S CA -0.517 57.844 58.200 0.267 0.000 0.899 133 S CB 1.770 65.119 63.200 0.249 0.000 1.100 133 S HN 0.748 nan 8.310 nan 0.000 0.482 134 Y N 2.024 122.412 120.300 0.146 0.000 2.354 134 Y HA 0.680 5.230 4.550 0.000 0.000 0.330 134 Y C -0.953 175.023 175.900 0.126 0.000 1.011 134 Y CA -0.805 57.366 58.100 0.119 0.000 1.099 134 Y CB 1.347 39.874 38.460 0.111 0.000 1.179 134 Y HN 0.858 nan 8.280 nan 0.000 0.442 135 A N 8.412 130.986 122.820 -0.410 0.000 2.285 135 A HA 0.718 5.038 4.320 0.000 0.000 0.310 135 A C -2.972 174.255 177.584 -0.595 0.000 1.266 135 A CA -2.005 49.805 52.037 -0.378 0.000 0.832 135 A CB 0.540 19.544 19.000 0.006 0.000 1.163 135 A HN 0.582 nan 8.150 nan 0.000 0.499 136 P HA 0.129 nan 4.420 nan 0.000 0.267 136 P C -2.142 175.027 177.300 -0.218 0.000 1.200 136 P CA -0.464 62.387 63.100 -0.415 0.000 0.772 136 P CB 0.109 31.654 31.700 -0.257 0.000 0.855 137 P HA -0.022 nan 4.420 nan 0.000 0.271 137 P C 0.745 178.018 177.300 -0.044 0.000 1.238 137 P CA 0.709 63.727 63.100 -0.137 0.000 0.794 137 P CB 0.249 31.851 31.700 -0.162 0.000 0.959 138 G N -1.378 107.436 108.800 0.024 0.000 2.278 138 G HA2 0.003 3.963 3.960 0.000 0.000 0.210 138 G HA3 0.003 3.963 3.960 0.000 0.000 0.210 138 G C 0.163 175.088 174.900 0.042 0.000 1.000 138 G CA 0.291 45.402 45.100 0.019 0.000 0.635 138 G HN 0.907 nan 8.290 nan 0.000 0.495 139 A N -0.153 122.711 122.820 0.074 0.000 2.414 139 A HA 0.823 5.143 4.320 0.000 0.000 0.278 139 A C 0.108 177.726 177.584 0.056 0.000 1.228 139 A CA 0.453 52.519 52.037 0.048 0.000 0.857 139 A CB 0.887 19.900 19.000 0.023 0.000 1.389 139 A HN 0.665 nan 8.150 nan 0.000 0.452 140 E N 0.465 120.663 120.200 -0.003 0.000 2.384 140 E HA 0.399 4.749 4.350 0.000 0.000 0.266 140 E C 0.199 176.702 176.600 -0.161 0.000 1.012 140 E CA -0.163 56.198 56.400 -0.064 0.000 0.901 140 E CB 0.652 30.319 29.700 -0.056 0.000 0.967 140 E HN 0.774 nan 8.360 nan 0.000 0.435 141 A N 6.482 129.067 122.820 -0.392 0.000 2.524 141 A HA 0.191 4.511 4.320 0.000 0.000 0.250 141 A C -2.032 175.376 177.584 -0.293 0.000 1.078 141 A CA -1.165 50.431 52.037 -0.733 0.000 0.761 141 A CB -0.147 18.188 19.000 -1.108 0.000 1.012 141 A HN 0.545 nan 8.150 nan 0.000 0.500 142 P HA 0.057 nan 4.420 nan 0.000 0.261 142 P C -0.213 177.128 177.300 0.069 0.000 1.183 142 P CA 0.157 63.247 63.100 -0.016 0.000 0.761 142 P CB 0.744 32.474 31.700 0.050 0.000 0.785 143 K N 0.677 121.114 120.400 0.061 0.000 2.402 143 K HA 0.168 4.488 4.320 0.000 0.000 0.204 143 K C 0.659 177.372 176.600 0.189 0.000 1.056 143 K CA 0.268 56.623 56.287 0.115 0.000 1.069 143 K CB 0.573 33.090 32.500 0.029 0.000 0.888 143 K HN 0.624 nan 8.250 nan 0.000 0.546 144 S N -1.164 114.573 115.700 0.061 0.000 2.627 144 S HA 0.429 4.899 4.470 0.000 0.000 0.283 144 S C 0.666 174.862 174.600 -0.673 0.000 1.127 144 S CA -0.889 57.258 58.200 -0.088 0.000 0.863 144 S CB 2.751 65.900 63.200 -0.084 0.000 1.121 144 S HN 0.050 nan 8.310 nan 0.000 0.479 145 R N 0.787 120.748 120.500 -0.898 0.000 2.152 145 R HA -0.054 4.286 4.340 0.000 0.000 0.232 145 R C 1.979 177.936 176.300 -0.572 0.000 1.117 145 R CA 1.559 56.976 56.100 -1.139 0.000 0.981 145 R CB -0.327 29.659 30.300 -0.523 0.000 0.870 145 R HN 0.792 nan 8.270 nan 0.000 0.451 146 K N 0.595 120.792 120.400 -0.339 0.000 2.097 146 K HA -0.168 4.152 4.320 0.000 0.000 0.206 146 K C 1.553 178.032 176.600 -0.202 0.000 1.049 146 K CA 1.867 58.026 56.287 -0.213 0.000 0.933 146 K CB 0.111 32.533 32.500 -0.130 0.000 0.717 146 K HN 0.299 nan 8.250 nan 0.000 0.442 147 E N -0.441 119.632 120.200 -0.212 0.000 2.112 147 E HA -0.083 4.267 4.350 0.000 0.000 0.190 147 E C 1.967 178.475 176.600 -0.153 0.000 0.979 147 E CA 0.711 57.023 56.400 -0.147 0.000 0.814 147 E CB -0.012 29.625 29.700 -0.105 0.000 0.762 147 E HN 0.402 nan 8.360 nan 0.000 0.460 148 A N 2.190 124.865 122.820 -0.242 0.000 1.902 148 A HA -0.169 4.151 4.320 0.000 0.000 0.217 148 A C 2.185 179.653 177.584 -0.192 0.000 1.181 148 A CA 1.341 53.280 52.037 -0.165 0.000 0.623 148 A CB -0.554 18.317 19.000 -0.215 0.000 0.818 148 A HN 0.271 nan 8.150 nan 0.000 0.443 149 M N -0.301 119.098 119.600 -0.336 0.000 2.446 149 M HA -0.021 4.459 4.480 0.000 0.000 0.263 149 M C 1.093 177.249 176.300 -0.240 0.000 1.066 149 M CA 1.567 56.561 55.300 -0.510 0.000 1.087 149 M CB -0.638 31.701 32.600 -0.436 0.000 1.406 149 M HN 0.394 nan 8.290 nan 0.000 0.459 150 L N 0.146 121.308 121.223 -0.102 0.000 2.554 150 L HA 0.172 4.512 4.340 0.000 0.000 0.226 150 L C 1.441 178.338 176.870 0.044 0.000 1.137 150 L CA 0.016 54.848 54.840 -0.013 0.000 0.863 150 L CB -0.463 41.576 42.059 -0.034 0.000 0.985 150 L HN 0.381 nan 8.230 nan 0.000 0.451 151 G N -1.087 107.756 108.800 0.072 0.000 2.795 151 G HA2 0.288 4.248 3.960 0.000 0.000 0.267 151 G HA3 0.288 4.248 3.960 0.000 0.000 0.267 151 G C -0.591 174.436 174.900 0.211 0.000 1.362 151 G CA -0.317 44.832 45.100 0.082 0.000 1.048 151 G HN -0.142 nan 8.290 nan 0.000 0.547 152 T N 1.437 116.084 114.554 0.156 0.000 2.853 152 T HA 0.390 4.740 4.350 0.000 0.000 0.298 152 T C -0.172 174.690 174.700 0.271 0.000 0.978 152 T CA 0.505 62.719 62.100 0.191 0.000 1.152 152 T CB -0.282 68.749 68.868 0.272 0.000 0.914 152 T HN 0.684 nan 8.240 nan 0.000 0.539 153 H N -0.161 118.983 119.070 0.122 0.000 3.064 153 H HA 0.598 5.154 4.556 0.000 0.000 0.352 153 H C -2.009 173.389 175.328 0.117 0.000 1.260 153 H CA -1.017 55.107 56.048 0.126 0.000 1.160 153 H CB 0.706 30.530 29.762 0.104 0.000 1.879 153 H HN 0.315 nan 8.280 nan 0.000 0.544 154 V N 3.186 123.215 119.914 0.191 0.000 2.483 154 V HA 0.280 4.400 4.120 0.000 0.000 0.297 154 V C 0.356 176.591 176.094 0.234 0.000 1.027 154 V CA -0.663 61.722 62.300 0.141 0.000 0.855 154 V CB 1.569 33.468 31.823 0.127 0.000 0.995 154 V HN 0.609 nan 8.190 nan 0.000 0.424 155 I N 4.789 125.491 120.570 0.219 0.000 2.291 155 I HA 0.192 4.362 4.170 0.000 0.000 0.292 155 I C -0.563 175.712 176.117 0.264 0.000 1.064 155 I CA -0.084 61.356 61.300 0.234 0.000 1.269 155 I CB 0.526 38.638 38.000 0.187 0.000 1.418 155 I HN 0.676 nan 8.210 nan 0.000 0.485 156 W N 8.417 129.753 121.300 0.060 0.000 2.358 156 W HA 0.262 4.922 4.660 0.000 0.000 0.307 156 W C -0.433 176.090 176.519 0.007 0.000 1.203 156 W CA -1.057 56.312 57.345 0.041 0.000 1.279 156 W CB 0.573 30.060 29.460 0.046 0.000 1.264 156 W HN 0.403 nan 8.180 nan 0.000 0.474 157 D N 5.851 126.425 120.400 0.290 0.000 2.280 157 D HA 0.290 4.930 4.640 0.000 0.000 0.236 157 D C -0.177 176.113 176.300 -0.018 0.000 1.082 157 D CA -0.294 53.726 54.000 0.033 0.000 0.834 157 D CB 0.707 41.547 40.800 0.066 0.000 1.100 157 D HN 0.299 nan 8.370 nan 0.000 0.486 158 I N 3.601 123.973 120.570 -0.330 0.000 2.529 158 I HA 0.524 4.694 4.170 0.000 0.000 0.284 158 I C 1.309 177.355 176.117 -0.118 0.000 1.082 158 I CA 0.228 61.320 61.300 -0.347 0.000 1.406 158 I CB 1.082 38.590 38.000 -0.821 0.000 1.405 158 I HN 0.569 nan 8.210 nan 0.000 0.548 159 G N 4.317 113.127 108.800 0.016 0.000 2.474 159 G HA2 0.128 4.088 3.960 0.000 0.000 0.234 159 G HA3 0.128 4.088 3.960 0.000 0.000 0.234 159 G C 0.157 175.118 174.900 0.103 0.000 1.204 159 G CA -0.603 44.526 45.100 0.048 0.000 0.939 159 G HN 0.325 nan 8.290 nan 0.000 0.491 160 L N 0.465 121.741 121.223 0.087 0.000 1.997 160 L HA -0.014 4.326 4.340 0.000 0.000 0.216 160 L C 1.122 178.057 176.870 0.109 0.000 1.074 160 L CA 1.718 56.611 54.840 0.089 0.000 0.763 160 L CB -0.949 41.148 42.059 0.065 0.000 0.890 160 L HN 0.423 nan 8.230 nan 0.000 0.434 161 Q N 0.162 120.030 119.800 0.114 0.000 2.325 161 Q HA 0.029 4.369 4.340 0.000 0.000 0.256 161 Q C 1.512 177.629 176.000 0.194 0.000 1.142 161 Q CA 0.426 56.300 55.803 0.118 0.000 0.902 161 Q CB 0.793 29.589 28.738 0.095 0.000 1.350 161 Q HN 0.409 nan 8.270 nan 0.000 0.449 162 S N 0.881 116.700 115.700 0.198 0.000 2.419 162 S HA -0.050 4.420 4.470 0.000 0.000 0.233 162 S C 0.772 175.607 174.600 0.393 0.000 1.016 162 S CA 0.419 58.802 58.200 0.305 0.000 0.974 162 S CB 0.285 63.631 63.200 0.243 0.000 0.786 162 S HN 0.362 nan 8.310 nan 0.000 0.492 163 S N -0.318 115.495 115.700 0.188 0.000 2.664 163 S HA 0.709 5.179 4.470 0.000 0.000 0.304 163 S C -0.696 173.741 174.600 -0.273 0.000 1.099 163 S CA -0.758 57.444 58.200 0.003 0.000 1.003 163 S CB 1.647 64.823 63.200 -0.040 0.000 1.092 163 S HN 0.547 nan 8.310 nan 0.000 0.525 164 C N 1.845 120.763 119.300 -0.635 0.000 2.686 164 C HA 0.732 5.192 4.460 0.000 0.000 0.318 164 C C -0.646 174.132 174.990 -0.353 0.000 1.160 164 C CA -0.206 58.411 59.018 -0.668 0.000 1.396 164 C CB 0.610 27.482 27.740 -1.447 0.000 1.924 164 C HN 0.898 nan 8.230 nan 0.000 0.471 165 T N 6.417 120.866 114.554 -0.176 0.000 2.797 165 T HA 0.499 4.849 4.350 0.000 0.000 0.279 165 T C -0.493 174.217 174.700 0.017 0.000 0.991 165 T CA -0.262 61.796 62.100 -0.069 0.000 0.979 165 T CB 1.349 70.174 68.868 -0.072 0.000 0.943 165 T HN 0.789 nan 8.240 nan 0.000 0.444 166 M N 4.031 123.695 119.600 0.108 0.000 2.181 166 M HA 0.498 4.978 4.480 0.000 0.000 0.323 166 M C -1.465 174.931 176.300 0.161 0.000 1.004 166 M CA -0.802 54.590 55.300 0.155 0.000 0.941 166 M CB 1.028 33.769 32.600 0.235 0.000 1.579 166 M HN 0.324 nan 8.290 nan 0.000 0.427 167 V N 5.623 125.604 119.914 0.111 0.000 2.432 167 V HA 0.268 4.388 4.120 0.000 0.000 0.275 167 V C -0.178 175.973 176.094 0.095 0.000 1.043 167 V CA -0.642 61.713 62.300 0.092 0.000 0.925 167 V CB 1.380 33.239 31.823 0.060 0.000 0.985 167 V HN 0.636 nan 8.190 nan 0.000 0.466 168 V N 8.424 128.375 119.914 0.062 0.000 2.320 168 V HA 0.261 4.381 4.120 0.000 0.000 0.265 168 V C -2.118 173.956 176.094 -0.034 0.000 1.048 168 V CA -1.643 60.572 62.300 -0.141 0.000 0.865 168 V CB 0.992 32.672 31.823 -0.237 0.000 1.043 168 V HN 0.772 nan 8.190 nan 0.000 0.474 169 P HA -0.033 nan 4.420 nan 0.000 0.272 169 P C -0.210 177.215 177.300 0.209 0.000 1.230 169 P CA -0.382 62.806 63.100 0.145 0.000 0.788 169 P CB 0.550 32.339 31.700 0.149 0.000 0.949 170 W N 5.209 126.536 121.300 0.045 0.000 2.585 170 W HA 0.307 4.967 4.660 0.000 0.000 0.337 170 W C -1.513 175.016 176.519 0.017 0.000 1.226 170 W CA -0.110 57.246 57.345 0.019 0.000 1.463 170 W CB -0.160 29.276 29.460 -0.040 0.000 1.458 170 W HN 0.260 nan 8.180 nan 0.000 0.458 171 I N 6.478 126.830 120.570 -0.364 0.000 2.437 171 I HA 0.138 4.308 4.170 0.000 0.000 0.279 171 I C -0.055 175.662 176.117 -0.667 0.000 1.028 171 I CA -0.141 60.932 61.300 -0.378 0.000 1.142 171 I CB 1.448 39.402 38.000 -0.076 0.000 1.266 171 I HN 0.166 nan 8.210 nan 0.000 0.461 172 S N 3.605 118.754 115.700 -0.919 0.000 2.588 172 S HA 0.391 4.861 4.470 0.000 0.000 0.275 172 S C 0.440 174.742 174.600 -0.496 0.000 1.130 172 S CA -0.726 56.958 58.200 -0.860 0.000 0.855 172 S CB 1.430 63.705 63.200 -1.542 0.000 1.116 172 S HN 0.682 nan 8.310 nan 0.000 0.472 173 N N 1.083 119.556 118.700 -0.378 0.000 2.278 173 N HA 0.014 4.754 4.740 0.000 0.000 0.181 173 N C 0.731 176.138 175.510 -0.172 0.000 1.023 173 N CA 1.158 54.060 53.050 -0.247 0.000 0.862 173 N CB -1.437 36.896 38.487 -0.257 0.000 1.003 173 N HN 0.678 nan 8.380 nan 0.000 0.431 174 T N -1.541 112.902 114.554 -0.185 0.000 2.882 174 T HA 0.240 4.590 4.350 0.000 0.000 0.287 174 T C 1.411 176.134 174.700 0.039 0.000 1.014 174 T CA 0.093 62.161 62.100 -0.053 0.000 1.049 174 T CB 1.213 70.063 68.868 -0.030 0.000 1.001 174 T HN 0.377 nan 8.240 nan 0.000 0.525 175 T N -2.033 112.574 114.554 0.088 0.000 2.995 175 T HA 0.079 4.429 4.350 0.000 0.000 0.269 175 T C -0.082 174.638 174.700 0.034 0.000 1.091 175 T CA 0.475 62.645 62.100 0.117 0.000 1.128 175 T CB -0.608 68.316 68.868 0.094 0.000 0.891 175 T HN 0.680 nan 8.240 nan 0.000 0.492 176 Y N -0.043 120.239 120.300 -0.030 0.000 2.544 176 Y HA 0.610 5.160 4.550 -0.000 0.000 0.342 176 Y C 0.142 175.936 175.900 -0.178 0.000 1.062 176 Y CA -1.424 56.572 58.100 -0.173 0.000 1.023 176 Y CB 1.848 40.135 38.460 -0.289 0.000 1.308 176 Y HN -0.132 nan 8.280 nan 0.000 0.457 177 R N 1.362 121.757 120.500 -0.175 0.000 2.758 177 R HA 0.488 4.828 4.340 0.000 0.000 0.265 177 R C -0.947 175.347 176.300 -0.009 0.000 1.016 177 R CA -1.036 54.920 56.100 -0.240 0.000 1.040 177 R CB 1.488 31.415 30.300 -0.622 0.000 1.152 177 R HN 0.649 nan 8.270 nan 0.000 0.503 178 Q N -0.073 119.837 119.800 0.183 0.000 2.227 178 Q HA 0.151 4.491 4.340 0.000 0.000 0.245 178 Q C 0.389 176.660 176.000 0.452 0.000 0.926 178 Q CA -0.239 55.767 55.803 0.339 0.000 0.895 178 Q CB 1.529 30.432 28.738 0.275 0.000 1.230 178 Q HN 0.666 nan 8.270 nan 0.000 0.450 179 T N -1.857 112.940 114.554 0.406 0.000 3.272 179 T HA 0.262 4.612 4.350 0.000 0.000 0.250 179 T C 0.637 175.462 174.700 0.208 0.000 1.082 179 T CA -0.114 62.197 62.100 0.351 0.000 0.968 179 T CB -0.869 68.154 68.868 0.259 0.000 1.015 179 T HN 0.495 nan 8.240 nan 0.000 0.563 180 I N -3.083 117.611 120.570 0.206 0.000 2.957 180 I HA 0.598 4.768 4.170 0.000 0.000 0.310 180 I C -0.802 175.411 176.117 0.161 0.000 1.063 180 I CA -1.504 59.884 61.300 0.146 0.000 1.033 180 I CB 1.517 39.585 38.000 0.114 0.000 1.230 180 I HN -0.304 nan 8.210 nan 0.000 0.447 181 N N 2.961 121.738 118.700 0.128 0.000 2.416 181 N HA 0.180 4.920 4.740 0.000 0.000 0.265 181 N C -1.353 174.231 175.510 0.123 0.000 1.195 181 N CA 0.501 53.627 53.050 0.126 0.000 0.943 181 N CB 0.435 38.984 38.487 0.104 0.000 1.115 181 N HN 0.678 nan 8.380 nan 0.000 0.481 182 D N 0.006 120.488 120.400 0.137 0.000 2.970 182 D HA 0.245 4.885 4.640 0.000 0.000 0.230 182 D C 0.299 176.681 176.300 0.137 0.000 1.276 182 D CA -0.532 53.552 54.000 0.140 0.000 0.910 182 D CB 1.141 42.039 40.800 0.163 0.000 1.590 182 D HN 0.092 nan 8.370 nan 0.000 0.551 183 S N 2.252 118.031 115.700 0.131 0.000 2.399 183 S HA -0.096 4.374 4.470 0.000 0.000 0.231 183 S C 1.537 176.202 174.600 0.108 0.000 1.022 183 S CA 0.371 58.637 58.200 0.110 0.000 0.983 183 S CB -0.330 62.935 63.200 0.109 0.000 0.803 183 S HN 0.609 nan 8.310 nan 0.000 0.480 184 F N 3.111 123.077 119.950 0.027 0.000 2.161 184 F HA -0.115 4.412 4.527 -0.000 0.000 0.300 184 F C 1.906 177.706 175.800 -0.001 0.000 1.089 184 F CA 1.539 59.546 58.000 0.011 0.000 1.282 184 F CB -0.366 38.642 39.000 0.014 0.000 1.010 184 F HN 0.210 nan 8.300 nan 0.000 0.485 185 T N -1.164 113.383 114.554 -0.011 0.000 3.275 185 T HA 0.190 4.540 4.350 0.000 0.000 0.265 185 T C 0.001 174.689 174.700 -0.020 0.000 0.978 185 T CA -0.648 61.404 62.100 -0.080 0.000 0.923 185 T CB -0.907 67.985 68.868 0.040 0.000 1.126 185 T HN 0.448 nan 8.240 nan 0.000 0.538 186 E N 0.236 120.412 120.200 -0.039 0.000 2.398 186 E HA 0.434 4.784 4.350 0.000 0.000 0.263 186 E C 0.952 177.532 176.600 -0.033 0.000 1.046 186 E CA -0.591 55.806 56.400 -0.005 0.000 0.908 186 E CB 0.743 30.428 29.700 -0.026 0.000 0.963 186 E HN 0.231 nan 8.360 nan 0.000 0.431 187 G N 1.959 110.780 108.800 0.035 0.000 2.833 187 G HA2 0.458 4.418 3.960 0.000 0.000 0.210 187 G HA3 0.458 4.418 3.960 0.000 0.000 0.210 187 G C 0.667 175.597 174.900 0.049 0.000 1.139 187 G CA 0.248 45.402 45.100 0.090 0.000 0.771 187 G HN 1.017 nan 8.290 nan 0.000 0.535 188 G N -1.100 107.566 108.800 -0.224 0.000 2.362 188 G HA2 0.130 4.090 3.960 0.000 0.000 0.517 188 G HA3 0.130 4.090 3.960 0.000 0.000 0.517 188 G C -1.330 173.191 174.900 -0.631 0.000 1.256 188 G CA -0.861 43.943 45.100 -0.494 0.000 1.027 188 G HN 0.386 nan 8.290 nan 0.000 0.491 189 Y N -1.105 119.262 120.300 0.112 0.000 2.462 189 Y HA 0.782 5.332 4.550 0.000 0.000 0.346 189 Y C 0.267 176.265 175.900 0.164 0.000 0.976 189 Y CA -0.997 57.175 58.100 0.119 0.000 1.044 189 Y CB 1.946 40.439 38.460 0.056 0.000 1.230 189 Y HN 0.543 nan 8.280 nan 0.000 0.455 190 I N 2.626 123.346 120.570 0.251 0.000 2.404 190 I HA 0.651 4.821 4.170 0.000 0.000 0.293 190 I C -0.413 175.747 176.117 0.072 0.000 0.992 190 I CA -0.036 61.336 61.300 0.120 0.000 1.149 190 I CB 1.774 39.691 38.000 -0.139 0.000 1.315 190 I HN 0.722 nan 8.210 nan 0.000 0.446 191 S N 5.998 121.736 115.700 0.063 0.000 2.596 191 S HA 0.819 5.289 4.470 0.000 0.000 0.270 191 S C -0.861 173.680 174.600 -0.099 0.000 1.155 191 S CA -0.918 57.257 58.200 -0.043 0.000 0.827 191 S CB 1.828 65.043 63.200 0.025 0.000 1.130 191 S HN 0.579 nan 8.310 nan 0.000 0.467 192 M N 1.675 121.052 119.600 -0.371 0.000 2.457 192 M HA 0.760 5.240 4.480 0.000 0.000 0.300 192 M C -2.292 173.620 176.300 -0.647 0.000 1.141 192 M CA -0.580 54.522 55.300 -0.331 0.000 0.901 192 M CB 1.494 33.871 32.600 -0.372 0.000 1.687 192 M HN 0.817 nan 8.290 nan 0.000 0.449 193 F N 1.192 121.062 119.950 -0.134 0.000 2.650 193 F HA 0.513 5.040 4.527 -0.000 0.000 0.320 193 F C -1.288 174.427 175.800 -0.142 0.000 1.091 193 F CA -0.595 57.340 58.000 -0.109 0.000 0.962 193 F CB 1.464 40.455 39.000 -0.014 0.000 1.363 193 F HN 0.371 nan 8.300 nan 0.000 0.482 194 Y N 1.101 121.513 120.300 0.186 0.000 2.316 194 Y HA 0.228 4.778 4.550 0.000 0.000 0.331 194 Y C 1.142 177.201 175.900 0.265 0.000 1.083 194 Y CA 0.005 58.190 58.100 0.142 0.000 1.206 194 Y CB 1.302 39.815 38.460 0.089 0.000 1.195 194 Y HN 0.557 nan 8.280 nan 0.000 0.497 195 Q N 1.570 121.547 119.800 0.295 0.000 2.061 195 Q HA -0.038 4.302 4.340 0.000 0.000 0.195 195 Q C 1.233 177.286 176.000 0.088 0.000 0.967 195 Q CA 2.114 58.023 55.803 0.178 0.000 0.829 195 Q CB 0.115 28.907 28.738 0.091 0.000 0.900 195 Q HN 0.883 nan 8.270 nan 0.000 0.450 196 T N -1.999 112.626 114.554 0.118 0.000 2.709 196 T HA 0.478 4.828 4.350 0.000 0.000 0.174 196 T C -0.079 174.735 174.700 0.191 0.000 0.774 196 T CA -0.052 62.069 62.100 0.035 0.000 1.309 196 T CB 0.168 69.030 68.868 -0.009 0.000 2.586 196 T HN 0.385 nan 8.240 nan 0.000 0.401 197 R N -0.661 119.904 120.500 0.108 0.000 2.728 197 R HA 0.620 4.960 4.340 0.000 0.000 0.274 197 R C -2.134 174.190 176.300 0.040 0.000 1.032 197 R CA -1.004 55.127 56.100 0.051 0.000 0.866 197 R CB 1.044 31.315 30.300 -0.048 0.000 1.263 197 R HN 0.258 nan 8.270 nan 0.000 0.475 198 V N 2.014 121.954 119.914 0.043 0.000 2.530 198 V HA 0.345 4.465 4.120 0.000 0.000 0.282 198 V C -0.309 175.793 176.094 0.013 0.000 1.048 198 V CA -0.247 62.081 62.300 0.048 0.000 0.997 198 V CB 1.303 33.212 31.823 0.142 0.000 0.987 198 V HN 0.482 nan 8.190 nan 0.000 0.477 199 V N 6.032 125.950 119.914 0.006 0.000 2.540 199 V HA 0.673 4.793 4.120 0.000 0.000 0.302 199 V C -0.289 175.818 176.094 0.023 0.000 1.035 199 V CA -0.554 61.749 62.300 0.005 0.000 0.873 199 V CB 1.990 33.809 31.823 -0.008 0.000 0.992 199 V HN 0.759 nan 8.190 nan 0.000 0.428 200 V N 3.110 123.039 119.914 0.026 0.000 2.962 200 V HA 0.823 4.943 4.120 0.000 0.000 0.313 200 V C -2.408 173.699 176.094 0.022 0.000 1.099 200 V CA -1.592 60.729 62.300 0.035 0.000 0.971 200 V CB 1.887 33.739 31.823 0.047 0.000 1.028 200 V HN 0.716 nan 8.190 nan 0.000 0.430 201 P HA 0.487 nan 4.420 nan 0.000 0.312 201 P C -0.361 176.947 177.300 0.014 0.000 1.308 201 P CA -0.725 62.385 63.100 0.015 0.000 0.743 201 P CB 0.917 32.627 31.700 0.016 0.000 1.364 202 L N -0.900 120.330 121.223 0.011 0.000 2.466 202 L HA 0.097 4.437 4.340 0.000 0.000 0.257 202 L C 0.983 177.859 176.870 0.011 0.000 1.189 202 L CA -0.117 54.729 54.840 0.009 0.000 0.813 202 L CB -0.086 41.977 42.059 0.007 0.000 1.118 202 L HN 0.508 nan 8.230 nan 0.000 0.471 203 S N -0.866 114.839 115.700 0.010 0.000 3.476 203 S HA -0.161 4.309 4.470 0.000 0.000 0.309 203 S C 0.046 174.654 174.600 0.013 0.000 1.222 203 S CA 1.091 59.297 58.200 0.010 0.000 0.922 203 S CB -1.582 61.624 63.200 0.010 0.000 1.023 203 S HN 0.854 nan 8.310 nan 0.000 0.591 204 T N 2.056 116.620 114.554 0.015 0.000 2.876 204 T HA 0.558 4.908 4.350 0.000 0.000 0.289 204 T C -2.774 171.937 174.700 0.018 0.000 1.014 204 T CA -1.425 60.686 62.100 0.020 0.000 0.986 204 T CB 1.731 70.616 68.868 0.028 0.000 1.021 204 T HN -0.170 nan 8.240 nan 0.000 0.458 205 P HA 0.260 nan 4.420 nan 0.000 0.267 205 P C 0.368 177.681 177.300 0.021 0.000 1.205 205 P CA -0.233 62.874 63.100 0.012 0.000 0.765 205 P CB 0.623 32.325 31.700 0.003 0.000 0.828 206 R N 1.691 122.202 120.500 0.019 0.000 2.297 206 R HA 0.123 4.463 4.340 0.000 0.000 0.197 206 R C 0.237 176.557 176.300 0.032 0.000 0.943 206 R CA 0.498 56.614 56.100 0.025 0.000 1.038 206 R CB 0.150 30.458 30.300 0.014 0.000 0.957 206 R HN 0.457 nan 8.270 nan 0.000 0.484 207 K N 1.293 121.708 120.400 0.024 0.000 2.422 207 K HA 0.427 4.747 4.320 0.000 0.000 0.251 207 K C -0.487 176.116 176.600 0.004 0.000 0.933 207 K CA -0.600 55.702 56.287 0.026 0.000 0.798 207 K CB 2.186 34.697 32.500 0.018 0.000 1.238 207 K HN -0.122 nan 8.250 nan 0.000 0.428 208 M N -0.296 119.301 119.600 -0.004 0.000 2.721 208 M HA 0.508 4.988 4.480 0.000 0.000 0.271 208 M C -1.779 174.480 176.300 -0.067 0.000 1.259 208 M CA -0.856 54.396 55.300 -0.081 0.000 0.835 208 M CB 1.714 34.188 32.600 -0.210 0.000 1.689 208 M HN 0.300 nan 8.290 nan 0.000 0.470 209 D N 1.885 122.225 120.400 -0.100 0.000 2.326 209 D HA 0.834 5.474 4.640 0.000 0.000 0.251 209 D C -0.448 175.838 176.300 -0.023 0.000 1.023 209 D CA -0.172 53.809 54.000 -0.032 0.000 0.966 209 D CB 2.439 43.236 40.800 -0.004 0.000 1.156 209 D HN 0.752 nan 8.370 nan 0.000 0.494 210 I N -2.282 118.344 120.570 0.094 0.000 2.730 210 I HA 0.557 4.727 4.170 0.000 0.000 0.298 210 I C -1.338 174.910 176.117 0.220 0.000 1.089 210 I CA -0.962 60.476 61.300 0.229 0.000 1.041 210 I CB 1.863 40.075 38.000 0.353 0.000 1.235 210 I HN 0.067 nan 8.210 nan 0.000 0.423 211 L N 4.283 125.660 121.223 0.256 0.000 2.346 211 L HA 0.840 5.180 4.340 0.000 0.000 0.274 211 L C 0.284 177.205 176.870 0.085 0.000 1.007 211 L CA -0.745 54.154 54.840 0.099 0.000 0.818 211 L CB 1.915 43.972 42.059 -0.003 0.000 1.284 211 L HN 0.875 nan 8.230 nan 0.000 0.424 212 G N 1.112 109.839 108.800 -0.122 0.000 2.420 212 G HA2 0.749 4.709 3.960 0.000 0.000 0.331 212 G HA3 0.749 4.709 3.960 0.000 0.000 0.331 212 G C -1.438 173.094 174.900 -0.613 0.000 1.168 212 G CA -0.252 44.690 45.100 -0.262 0.000 0.936 212 G HN 0.281 nan 8.290 nan 0.000 0.479 213 F N 0.135 119.909 119.950 -0.292 0.000 2.576 213 F HA 0.651 5.178 4.527 0.000 0.000 0.313 213 F C -0.102 175.496 175.800 -0.337 0.000 1.078 213 F CA -0.971 56.886 58.000 -0.238 0.000 0.921 213 F CB 2.764 41.633 39.000 -0.218 0.000 1.232 213 F HN 0.408 nan 8.300 nan 0.000 0.459 214 V N 2.302 122.112 119.914 -0.173 0.000 2.709 214 V HA 0.879 4.999 4.120 0.000 0.000 0.308 214 V C -1.209 174.679 176.094 -0.344 0.000 1.062 214 V CA -0.238 61.786 62.300 -0.461 0.000 0.901 214 V CB 2.027 33.487 31.823 -0.605 0.000 1.003 214 V HN 0.905 nan 8.190 nan 0.000 0.425 215 S N 4.675 120.131 115.700 -0.407 0.000 2.596 215 S HA 0.920 5.390 4.470 0.000 0.000 0.270 215 S C -0.494 173.864 174.600 -0.402 0.000 1.155 215 S CA -0.286 57.712 58.200 -0.338 0.000 0.827 215 S CB 1.566 64.625 63.200 -0.236 0.000 1.130 215 S HN 1.750 nan 8.310 nan 0.000 0.467 216 A N 0.293 122.850 122.820 -0.439 0.000 2.302 216 A HA 0.688 5.008 4.320 0.000 0.000 0.285 216 A C 0.307 177.754 177.584 -0.228 0.000 1.105 216 A CA -0.588 51.136 52.037 -0.522 0.000 0.816 216 A CB -0.111 18.346 19.000 -0.906 0.000 1.067 216 A HN 0.992 nan 8.150 nan 0.000 0.489 217 C N 0.195 119.446 119.300 -0.081 0.000 2.396 217 C HA 0.201 4.661 4.460 0.000 0.000 0.359 217 C C 2.200 177.205 174.990 0.025 0.000 1.307 217 C CA 0.110 59.122 59.018 -0.011 0.000 2.392 217 C CB 0.294 28.057 27.740 0.039 0.000 2.245 217 C HN 1.046 nan 8.230 nan 0.000 0.615 218 N N 0.347 119.053 118.700 0.009 0.000 2.609 218 N HA -0.118 4.622 4.740 0.000 0.000 0.190 218 N C 0.101 175.618 175.510 0.012 0.000 1.157 218 N CA 0.880 53.934 53.050 0.007 0.000 0.918 218 N CB -0.215 38.267 38.487 -0.009 0.000 0.978 218 N HN 0.798 nan 8.380 nan 0.000 0.448 219 D N -0.792 119.622 120.400 0.024 0.000 2.462 219 D HA 0.025 4.665 4.640 0.000 0.000 0.221 219 D C -0.545 175.712 176.300 -0.073 0.000 1.173 219 D CA -0.689 53.289 54.000 -0.037 0.000 0.831 219 D CB -0.652 40.114 40.800 -0.056 0.000 1.001 219 D HN 0.168 nan 8.370 nan 0.000 0.499 220 F N 2.360 122.233 119.950 -0.129 0.000 2.396 220 F HA 0.455 4.982 4.527 -0.000 0.000 0.343 220 F C 0.266 175.994 175.800 -0.119 0.000 1.104 220 F CA -0.158 57.765 58.000 -0.128 0.000 1.161 220 F CB 1.202 40.160 39.000 -0.070 0.000 1.146 220 F HN -0.011 nan 8.300 nan 0.000 0.522 221 S N 4.573 120.078 115.700 -0.324 0.000 2.579 221 S HA 0.836 5.306 4.470 0.000 0.000 0.272 221 S C -1.146 173.401 174.600 -0.087 0.000 1.141 221 S CA -0.637 57.490 58.200 -0.121 0.000 0.843 221 S CB 1.362 64.502 63.200 -0.100 0.000 1.122 221 S HN 0.920 nan 8.310 nan 0.000 0.468 222 V N -1.017 118.883 119.914 -0.024 0.000 3.040 222 V HA 0.995 5.115 4.120 0.000 0.000 0.312 222 V C -0.702 175.304 176.094 -0.146 0.000 1.115 222 V CA -1.168 61.117 62.300 -0.026 0.000 0.998 222 V CB 1.504 33.173 31.823 -0.256 0.000 1.042 222 V HN 1.440 nan 8.190 nan 0.000 0.433 223 R N 2.126 122.602 120.500 -0.039 0.000 2.752 223 R HA 0.783 5.123 4.340 0.000 0.000 0.271 223 R C -0.929 175.454 176.300 0.139 0.000 1.026 223 R CA -1.078 55.020 56.100 -0.003 0.000 0.901 223 R CB 1.550 31.743 30.300 -0.178 0.000 1.243 223 R HN 1.073 nan 8.270 nan 0.000 0.463 224 L N 1.359 122.648 121.223 0.110 0.000 3.295 224 L HA -0.164 4.176 4.340 0.000 0.000 0.686 224 L C -0.900 175.983 176.870 0.021 0.000 1.088 224 L CA -0.206 54.636 54.840 0.003 0.000 1.255 224 L CB -0.301 41.634 42.059 -0.207 0.000 1.713 224 L HN 0.696 nan 8.230 nan 0.000 0.868 225 L N 5.092 126.299 121.223 -0.027 0.000 2.540 225 L HA 0.293 4.633 4.340 0.000 0.000 0.276 225 L C 0.745 177.491 176.870 -0.207 0.000 1.212 225 L CA 1.006 55.655 54.840 -0.319 0.000 0.893 225 L CB 0.493 42.400 42.059 -0.254 0.000 1.138 225 L HN 0.574 nan 8.230 nan 0.000 0.491 226 R N 2.449 122.815 120.500 -0.224 0.000 2.846 226 R HA 0.573 4.913 4.340 0.000 0.000 0.263 226 R C -1.217 175.027 176.300 -0.094 0.000 1.080 226 R CA -1.033 54.988 56.100 -0.131 0.000 0.961 226 R CB 0.831 31.059 30.300 -0.119 0.000 1.231 226 R HN 0.470 nan 8.270 nan 0.000 0.465 227 D N 0.570 120.920 120.400 -0.084 0.000 2.255 227 D HA 0.137 4.777 4.640 0.000 0.000 0.249 227 D C -0.666 175.507 176.300 -0.213 0.000 1.078 227 D CA 0.075 54.027 54.000 -0.081 0.000 0.896 227 D CB 2.113 42.884 40.800 -0.048 0.000 1.194 227 D HN 0.379 nan 8.370 nan 0.000 0.429 228 T N -0.427 113.898 114.554 -0.381 0.000 2.899 228 T HA 0.174 4.524 4.350 0.000 0.000 0.284 228 T C 1.338 175.885 174.700 -0.254 0.000 1.004 228 T CA -0.383 61.399 62.100 -0.531 0.000 1.043 228 T CB 0.786 69.050 68.868 -1.007 0.000 1.013 228 T HN 0.428 nan 8.240 nan 0.000 0.518 229 T N 0.012 114.448 114.554 -0.195 0.000 3.086 229 T HA 0.156 4.506 4.350 0.000 0.000 0.250 229 T C 1.166 175.944 174.700 0.130 0.000 1.074 229 T CA 0.298 62.391 62.100 -0.012 0.000 0.988 229 T CB -0.425 68.463 68.868 0.034 0.000 0.988 229 T HN 0.811 nan 8.240 nan 0.000 0.530 230 H N -0.105 118.905 119.070 -0.099 0.000 2.556 230 H HA 0.430 4.986 4.556 0.000 0.000 0.268 230 H C -0.441 174.888 175.328 0.002 0.000 0.996 230 H CA -0.353 55.677 56.048 -0.031 0.000 1.157 230 H CB 0.240 29.972 29.762 -0.050 0.000 1.355 230 H HN 0.254 nan 8.280 nan 0.000 0.597 231 I N 0.911 121.540 120.570 0.099 0.000 2.644 231 I HA 0.153 4.323 4.170 0.000 0.000 0.291 231 I C -0.711 175.434 176.117 0.046 0.000 1.180 231 I CA -0.492 60.852 61.300 0.073 0.000 1.040 231 I CB 1.755 39.805 38.000 0.084 0.000 1.255 231 I HN -0.001 nan 8.210 nan 0.000 0.422 232 S N 5.418 121.141 115.700 0.039 0.000 2.732 232 S HA 0.823 5.293 4.470 0.000 0.000 0.293 232 S C -1.066 173.548 174.600 0.024 0.000 1.159 232 S CA -0.750 57.466 58.200 0.027 0.000 0.847 232 S CB 2.061 65.275 63.200 0.024 0.000 1.169 232 S HN 0.681 nan 8.310 nan 0.000 0.501 233 Q N 0.142 119.953 119.800 0.019 0.000 2.296 233 Q HA 0.309 4.649 4.340 0.000 0.000 0.254 233 Q C -1.860 174.148 176.000 0.013 0.000 0.936 233 Q CA -0.110 55.703 55.803 0.017 0.000 0.834 233 Q CB 1.583 30.332 28.738 0.018 0.000 1.340 233 Q HN 0.787 nan 8.270 nan 0.000 0.428 234 E N 2.401 122.607 120.200 0.011 0.000 2.200 234 E HA 0.625 4.975 4.350 0.000 0.000 0.283 234 E C -0.089 176.516 176.600 0.008 0.000 1.015 234 E CA 0.234 56.640 56.400 0.009 0.000 0.819 234 E CB 1.439 31.144 29.700 0.008 0.000 1.081 234 E HN 0.873 nan 8.360 nan 0.000 0.397 235 A N 0.000 122.825 122.820 0.008 0.000 2.254 235 A HA 0.000 4.320 4.320 0.000 0.000 0.244 235 A CA 0.000 52.041 52.037 0.007 0.000 0.836 235 A CB 0.000 19.004 19.000 0.006 0.000 0.831 235 A HN 0.000 nan 8.150 nan 0.000 0.486