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 2tep_1_D DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.053 52.037 0.026 0.000 0.836 1 A CB 0.000 19.015 19.000 0.024 0.000 0.831 2 E N 0.669 120.892 120.200 0.039 0.000 2.114 2 E HA 0.599 4.948 4.350 -0.000 0.000 0.266 2 E C -1.079 175.549 176.600 0.047 0.000 0.896 2 E CA -0.169 56.256 56.400 0.043 0.000 0.750 2 E CB 1.182 30.912 29.700 0.050 0.000 1.121 2 E HN 0.561 nan 8.360 nan 0.000 0.413 3 T N 2.949 117.524 114.554 0.036 0.000 2.841 3 T HA 0.402 4.752 4.350 -0.000 0.000 0.283 3 T C -0.872 173.851 174.700 0.039 0.000 1.000 3 T CA -0.525 61.589 62.100 0.023 0.000 0.977 3 T CB 1.487 70.351 68.868 -0.007 0.000 0.979 3 T HN 0.192 nan 8.240 nan 0.000 0.446 4 V N 3.613 123.556 119.914 0.048 0.000 2.444 4 V HA 0.765 4.884 4.120 -0.000 0.000 0.294 4 V C -0.351 175.751 176.094 0.013 0.000 1.022 4 V CA -0.742 61.624 62.300 0.109 0.000 0.850 4 V CB 1.553 33.526 31.823 0.249 0.000 0.992 4 V HN 1.077 nan 8.190 nan 0.000 0.426 5 S N 4.710 120.401 115.700 -0.014 0.000 2.546 5 S HA 0.930 5.399 4.470 -0.000 0.000 0.272 5 S C -1.038 173.473 174.600 -0.148 0.000 1.140 5 S CA -0.745 57.338 58.200 -0.195 0.000 0.920 5 S CB 2.118 65.197 63.200 -0.202 0.000 1.083 5 S HN 0.921 nan 8.310 nan 0.000 0.476 6 F N -0.746 119.037 119.950 -0.278 0.000 2.685 6 F HA 0.890 5.417 4.527 -0.000 0.000 0.315 6 F C -1.228 174.281 175.800 -0.484 0.000 1.126 6 F CA -1.040 56.691 58.000 -0.448 0.000 0.950 6 F CB 1.343 39.943 39.000 -0.666 0.000 1.360 6 F HN 0.657 nan 8.300 nan 0.000 0.469 7 N N 0.790 119.298 118.700 -0.321 0.000 2.572 7 N HA 0.411 5.151 4.740 -0.000 0.000 0.287 7 N C -2.393 172.865 175.510 -0.421 0.000 1.136 7 N CA -0.555 52.335 53.050 -0.266 0.000 0.900 7 N CB 0.993 39.369 38.487 -0.185 0.000 1.484 7 N HN 0.604 nan 8.380 nan 0.000 0.526 8 F N 2.369 122.324 119.950 0.007 0.000 2.361 8 F HA 0.463 4.990 4.527 -0.000 0.000 0.364 8 F C 1.527 177.181 175.800 -0.243 0.000 1.117 8 F CA -0.777 57.079 58.000 -0.240 0.000 1.071 8 F CB 1.324 39.965 39.000 -0.597 0.000 1.188 8 F HN 0.418 nan 8.300 nan 0.000 0.464 9 N N 1.096 119.759 118.700 -0.061 0.000 2.373 9 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 9 N C -0.213 175.272 175.510 -0.043 0.000 1.082 9 N CA 0.394 53.435 53.050 -0.015 0.000 0.885 9 N CB 0.513 38.996 38.487 -0.007 0.000 0.977 9 N HN 0.591 nan 8.380 nan 0.000 0.462 10 S N -0.853 114.743 115.700 -0.173 0.000 2.558 10 S HA 0.531 5.001 4.470 -0.000 0.000 0.277 10 S C -1.205 173.240 174.600 -0.260 0.000 1.143 10 S CA -0.901 57.232 58.200 -0.111 0.000 0.865 10 S CB 0.600 63.819 63.200 0.032 0.000 1.102 10 S HN -0.063 nan 8.310 nan 0.000 0.454 11 F N 1.441 121.502 119.950 0.186 0.000 2.525 11 F HA 0.910 5.436 4.527 -0.000 0.000 0.346 11 F C 0.932 176.819 175.800 0.146 0.000 1.072 11 F CA -0.099 58.006 58.000 0.175 0.000 1.033 11 F CB 1.949 41.026 39.000 0.128 0.000 1.324 11 F HN 1.026 nan 8.300 nan 0.000 0.491 12 S N -1.589 114.320 115.700 0.349 0.000 2.565 12 S HA 0.460 4.929 4.470 -0.000 0.000 0.269 12 S C -1.432 173.266 174.600 0.164 0.000 1.153 12 S CA -1.254 57.063 58.200 0.196 0.000 0.835 12 S CB 1.541 64.829 63.200 0.147 0.000 1.122 12 S HN 0.577 nan 8.310 nan 0.000 0.462 13 E N 0.136 120.342 120.200 0.009 0.000 2.371 13 E HA 0.499 4.849 4.350 -0.000 0.000 0.257 13 E C 0.931 177.546 176.600 0.026 0.000 1.134 13 E CA -0.031 56.300 56.400 -0.115 0.000 0.919 13 E CB 0.305 29.891 29.700 -0.189 0.000 1.025 13 E HN 1.403 nan 8.360 nan 0.000 0.438 14 G N 2.015 110.844 108.800 0.048 0.000 2.225 14 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.267 14 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.267 14 G C -0.168 174.804 174.900 0.121 0.000 1.024 14 G CA 0.593 45.742 45.100 0.081 0.000 0.784 14 G HN 0.632 nan 8.290 nan 0.000 0.507 15 N N 0.545 119.364 118.700 0.198 0.000 2.485 15 N HA 0.405 5.145 4.740 -0.000 0.000 0.243 15 N C -0.576 175.019 175.510 0.141 0.000 0.987 15 N CA -1.783 51.374 53.050 0.179 0.000 0.940 15 N CB 1.425 40.056 38.487 0.240 0.000 1.122 15 N HN 0.014 nan 8.380 nan 0.000 0.509 16 P HA -0.119 nan 4.420 nan 0.000 0.229 16 P C 0.671 177.950 177.300 -0.036 0.000 1.150 16 P CA 0.653 63.767 63.100 0.023 0.000 0.765 16 P CB 0.210 31.917 31.700 0.012 0.000 0.783 17 A N -0.779 122.045 122.820 0.007 0.000 2.206 17 A HA 0.166 4.485 4.320 -0.000 0.000 0.211 17 A C 1.209 178.692 177.584 -0.168 0.000 1.158 17 A CA 0.386 52.391 52.037 -0.054 0.000 0.761 17 A CB -0.488 18.641 19.000 0.215 0.000 0.801 17 A HN 0.207 nan 8.150 nan 0.000 0.473 18 I N -0.761 119.716 120.570 -0.154 0.000 2.769 18 I HA 0.231 4.401 4.170 -0.000 0.000 0.298 18 I C -0.929 174.936 176.117 -0.420 0.000 1.128 18 I CA -0.661 60.441 61.300 -0.330 0.000 1.031 18 I CB 2.357 40.090 38.000 -0.444 0.000 1.235 18 I HN 0.092 nan 8.210 nan 0.000 0.423 19 N N 4.187 122.595 118.700 -0.486 0.000 2.392 19 N HA 0.504 5.244 4.740 -0.000 0.000 0.283 19 N C -1.599 173.593 175.510 -0.529 0.000 1.003 19 N CA -0.530 52.303 53.050 -0.361 0.000 0.892 19 N CB 1.495 39.854 38.487 -0.213 0.000 1.193 19 N HN 0.244 nan 8.380 nan 0.000 0.487 20 F N 1.672 121.596 119.950 -0.043 0.000 2.411 20 F HA 0.325 4.851 4.527 -0.000 0.000 0.352 20 F C 0.358 176.136 175.800 -0.036 0.000 1.123 20 F CA -0.544 57.431 58.000 -0.042 0.000 1.044 20 F CB 1.319 40.295 39.000 -0.040 0.000 1.135 20 F HN 0.181 nan 8.300 nan 0.000 0.461 21 Q N 2.208 122.059 119.800 0.085 0.000 2.330 21 Q HA 0.631 4.971 4.340 -0.000 0.000 0.269 21 Q C 0.349 176.368 176.000 0.031 0.000 1.022 21 Q CA -0.582 55.245 55.803 0.041 0.000 0.796 21 Q CB 2.485 31.224 28.738 0.002 0.000 1.271 21 Q HN 0.935 nan 8.270 nan 0.000 0.450 22 G N 2.462 111.274 108.800 0.018 0.000 2.499 22 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.232 22 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.232 22 G C -0.252 174.652 174.900 0.007 0.000 1.251 22 G CA -0.155 44.944 45.100 -0.001 0.000 0.917 22 G HN 0.687 nan 8.290 nan 0.000 0.580 23 D N 0.821 121.217 120.400 -0.007 0.000 2.338 23 D HA 0.217 4.857 4.640 -0.000 0.000 0.239 23 D C 1.502 177.802 176.300 -0.001 0.000 1.095 23 D CA 0.568 54.562 54.000 -0.010 0.000 0.888 23 D CB -0.140 40.647 40.800 -0.021 0.000 0.899 23 D HN 0.471 nan 8.370 nan 0.000 0.525 24 V N 0.506 120.437 119.914 0.030 0.000 2.901 24 V HA 0.131 4.251 4.120 -0.000 0.000 0.307 24 V C 0.875 176.962 176.094 -0.012 0.000 1.084 24 V CA 0.390 62.724 62.300 0.055 0.000 1.184 24 V CB 1.127 33.072 31.823 0.203 0.000 0.941 24 V HN 0.091 nan 8.190 nan 0.000 0.493 25 T N 3.069 117.602 114.554 -0.036 0.000 3.041 25 T HA 0.474 4.824 4.350 -0.000 0.000 0.321 25 T C -1.220 173.426 174.700 -0.089 0.000 1.184 25 T CA -0.436 61.602 62.100 -0.102 0.000 1.050 25 T CB 1.462 70.292 68.868 -0.063 0.000 1.159 25 T HN 0.408 nan 8.240 nan 0.000 0.469 26 V N 6.499 126.327 119.914 -0.144 0.000 2.364 26 V HA 0.430 4.549 4.120 -0.000 0.000 0.272 26 V C 0.680 176.762 176.094 -0.020 0.000 1.036 26 V CA -0.764 61.501 62.300 -0.059 0.000 0.880 26 V CB 0.786 32.561 31.823 -0.079 0.000 0.991 26 V HN 0.786 nan 8.190 nan 0.000 0.460 27 L N 3.674 124.908 121.223 0.018 0.000 2.473 27 L HA 0.134 4.474 4.340 -0.000 0.000 0.268 27 L C 1.922 178.814 176.870 0.036 0.000 1.215 27 L CA 0.124 54.978 54.840 0.023 0.000 0.823 27 L CB 0.862 42.942 42.059 0.034 0.000 1.099 27 L HN 0.853 nan 8.230 nan 0.000 0.483 28 S N 0.097 115.813 115.700 0.027 0.000 2.442 28 S HA -0.159 4.311 4.470 -0.000 0.000 0.236 28 S C 1.156 175.782 174.600 0.043 0.000 1.007 28 S CA 1.089 59.307 58.200 0.029 0.000 0.965 28 S CB -0.521 62.691 63.200 0.020 0.000 0.773 28 S HN 0.859 nan 8.310 nan 0.000 0.504 29 N N 1.190 119.921 118.700 0.051 0.000 2.322 29 N HA 0.225 4.965 4.740 -0.000 0.000 0.194 29 N C 1.212 176.775 175.510 0.088 0.000 1.126 29 N CA 0.616 53.702 53.050 0.060 0.000 0.845 29 N CB -0.414 38.105 38.487 0.054 0.000 0.976 29 N HN 0.587 nan 8.380 nan 0.000 0.475 30 G N -0.204 108.659 108.800 0.106 0.000 2.199 30 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 30 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 30 G C -0.176 174.879 174.900 0.258 0.000 0.982 30 G CA 0.057 45.256 45.100 0.165 0.000 0.632 30 G HN 0.555 nan 8.290 nan 0.000 0.529 31 N N -0.332 118.482 118.700 0.190 0.000 2.399 31 N HA 0.528 5.267 4.740 -0.000 0.000 0.250 31 N C -0.139 175.444 175.510 0.122 0.000 1.272 31 N CA -0.167 52.998 53.050 0.192 0.000 0.928 31 N CB 0.767 39.323 38.487 0.116 0.000 1.158 31 N HN 0.211 nan 8.380 nan 0.000 0.463 32 I N 1.254 121.832 120.570 0.014 0.000 2.339 32 I HA 0.088 4.258 4.170 -0.000 0.000 0.290 32 I C -0.155 175.935 176.117 -0.044 0.000 0.994 32 I CA -0.322 60.937 61.300 -0.069 0.000 1.191 32 I CB 1.526 39.353 38.000 -0.287 0.000 1.343 32 I HN 0.416 nan 8.210 nan 0.000 0.458 33 Q N 6.326 126.120 119.800 -0.010 0.000 2.360 33 Q HA 0.330 4.670 4.340 -0.000 0.000 0.254 33 Q C 0.175 176.180 176.000 0.009 0.000 0.975 33 Q CA -0.455 55.352 55.803 0.007 0.000 0.912 33 Q CB 1.284 30.027 28.738 0.009 0.000 1.212 33 Q HN 0.747 nan 8.270 nan 0.000 0.452 34 L N 2.293 123.527 121.223 0.018 0.000 2.109 34 L HA -0.009 4.331 4.340 -0.000 0.000 0.207 34 L C 1.209 178.087 176.870 0.012 0.000 1.086 34 L CA 0.991 55.833 54.840 0.004 0.000 0.760 34 L CB -0.294 41.743 42.059 -0.037 0.000 0.910 34 L HN 0.653 nan 8.230 nan 0.000 0.437 35 T N -3.682 110.904 114.554 0.054 0.000 2.940 35 T HA 0.289 4.639 4.350 -0.000 0.000 0.288 35 T C -0.322 174.383 174.700 0.009 0.000 1.045 35 T CA -0.830 61.290 62.100 0.034 0.000 1.018 35 T CB 2.079 70.995 68.868 0.079 0.000 1.151 35 T HN -0.082 nan 8.240 nan 0.000 0.529 36 N N 1.238 119.928 118.700 -0.017 0.000 2.425 36 N HA 0.163 4.903 4.740 -0.000 0.000 0.268 36 N C 0.628 176.104 175.510 -0.058 0.000 0.991 36 N CA -0.673 52.358 53.050 -0.032 0.000 0.931 36 N CB 1.042 39.508 38.487 -0.035 0.000 1.130 36 N HN 0.441 nan 8.380 nan 0.000 0.493 37 L N 2.946 124.134 121.223 -0.058 0.000 2.376 37 L HA 0.027 4.367 4.340 -0.000 0.000 0.219 37 L C 1.381 178.175 176.870 -0.127 0.000 1.133 37 L CA 0.865 55.645 54.840 -0.100 0.000 0.816 37 L CB -0.918 41.113 42.059 -0.047 0.000 0.933 37 L HN 0.582 nan 8.230 nan 0.000 0.449 38 N N -0.202 118.456 118.700 -0.069 0.000 2.299 38 N HA 0.012 4.752 4.740 -0.000 0.000 0.187 38 N C 0.445 175.920 175.510 -0.060 0.000 1.099 38 N CA 0.211 53.234 53.050 -0.046 0.000 0.867 38 N CB 0.897 39.377 38.487 -0.011 0.000 0.974 38 N HN 0.358 nan 8.380 nan 0.000 0.477 39 K N 0.936 121.290 120.400 -0.076 0.000 2.110 39 K HA 0.381 4.700 4.320 -0.000 0.000 0.263 39 K C -0.373 176.173 176.600 -0.090 0.000 0.975 39 K CA -0.521 55.727 56.287 -0.066 0.000 0.895 39 K CB 2.532 35.002 32.500 -0.051 0.000 1.060 39 K HN -0.271 nan 8.250 nan 0.000 0.448 40 V N 3.153 123.026 119.914 -0.067 0.000 2.583 40 V HA 0.010 4.130 4.120 -0.000 0.000 0.287 40 V C 0.459 176.516 176.094 -0.062 0.000 1.051 40 V CA -0.117 62.142 62.300 -0.068 0.000 1.010 40 V CB 0.521 32.320 31.823 -0.040 0.000 0.988 40 V HN 0.935 nan 8.190 nan 0.000 0.478 41 N N 1.861 120.521 118.700 -0.068 0.000 2.727 41 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 41 N C 0.274 175.747 175.510 -0.062 0.000 1.048 41 N CA 0.519 53.533 53.050 -0.060 0.000 0.714 41 N CB -0.360 38.100 38.487 -0.045 0.000 0.959 41 N HN 0.679 nan 8.380 nan 0.000 0.544 42 S N 0.294 115.953 115.700 -0.068 0.000 2.549 42 S HA 0.380 4.850 4.470 -0.000 0.000 0.283 42 S C 0.043 174.603 174.600 -0.066 0.000 1.320 42 S CA -0.279 57.884 58.200 -0.061 0.000 1.058 42 S CB 0.815 63.980 63.200 -0.059 0.000 0.882 42 S HN 0.182 nan 8.310 nan 0.000 0.498 43 V N 3.677 123.550 119.914 -0.067 0.000 2.686 43 V HA 0.791 4.911 4.120 -0.000 0.000 0.306 43 V C 0.420 176.471 176.094 -0.071 0.000 1.065 43 V CA -0.411 61.836 62.300 -0.089 0.000 0.894 43 V CB 1.932 33.694 31.823 -0.101 0.000 1.004 43 V HN 1.034 nan 8.190 nan 0.000 0.424 44 G N 4.190 112.942 108.800 -0.080 0.000 2.732 44 G HA2 0.746 4.705 3.960 -0.000 0.000 0.295 44 G HA3 0.746 4.705 3.960 -0.000 0.000 0.295 44 G C -1.192 173.678 174.900 -0.050 0.000 1.456 44 G CA -0.759 44.314 45.100 -0.044 0.000 1.050 44 G HN 0.582 nan 8.290 nan 0.000 0.525 45 R N 0.703 121.192 120.500 -0.019 0.000 2.744 45 R HA 0.751 5.091 4.340 -0.000 0.000 0.279 45 R C -1.688 174.616 176.300 0.007 0.000 0.977 45 R CA -0.982 55.124 56.100 0.011 0.000 0.906 45 R CB 3.001 33.311 30.300 0.016 0.000 1.197 45 R HN 0.406 nan 8.270 nan 0.000 0.463 46 V N 4.402 124.312 119.914 -0.007 0.000 2.638 46 V HA 0.582 4.702 4.120 -0.000 0.000 0.306 46 V C -1.330 174.673 176.094 -0.153 0.000 1.052 46 V CA -0.693 61.517 62.300 -0.151 0.000 0.885 46 V CB 1.802 33.503 31.823 -0.203 0.000 0.999 46 V HN 0.587 nan 8.190 nan 0.000 0.424 47 L N 5.805 126.899 121.223 -0.216 0.000 2.370 47 L HA 0.528 4.868 4.340 -0.000 0.000 0.266 47 L C -1.181 175.628 176.870 -0.101 0.000 1.002 47 L CA -0.962 53.772 54.840 -0.177 0.000 0.818 47 L CB 2.136 44.078 42.059 -0.194 0.000 1.325 47 L HN 0.706 nan 8.230 nan 0.000 0.418 48 Y N 1.356 121.598 120.300 -0.095 0.000 2.402 48 Y HA 0.232 4.781 4.550 -0.000 0.000 0.333 48 Y C 1.025 176.821 175.900 -0.173 0.000 1.076 48 Y CA -0.060 57.937 58.100 -0.173 0.000 1.299 48 Y CB 1.567 39.856 38.460 -0.285 0.000 1.197 48 Y HN 0.728 nan 8.280 nan 0.000 0.517 49 A N 6.689 129.104 122.820 -0.675 0.000 1.917 49 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 49 A C 1.294 178.592 177.584 -0.475 0.000 1.182 49 A CA 1.447 53.177 52.037 -0.512 0.000 0.633 49 A CB -0.549 18.203 19.000 -0.414 0.000 0.819 49 A HN 0.810 nan 8.150 nan 0.000 0.448 50 M N 1.702 120.872 119.600 -0.718 0.000 2.146 50 M HA 0.295 4.775 4.480 -0.000 0.000 0.357 50 M C -2.517 173.717 176.300 -0.110 0.000 1.261 50 M CA -2.360 52.746 55.300 -0.324 0.000 1.106 50 M CB 1.301 33.767 32.600 -0.223 0.000 1.612 50 M HN 0.020 nan 8.290 nan 0.000 0.470 51 P HA 0.127 nan 4.420 nan 0.000 0.276 51 P C -1.207 176.126 177.300 0.054 0.000 1.230 51 P CA -0.281 62.807 63.100 -0.021 0.000 0.776 51 P CB 0.774 32.435 31.700 -0.065 0.000 0.888 52 V N 4.896 124.872 119.914 0.103 0.000 2.383 52 V HA 0.280 4.400 4.120 -0.000 0.000 0.275 52 V C 1.199 177.342 176.094 0.080 0.000 1.036 52 V CA -0.648 61.760 62.300 0.180 0.000 0.889 52 V CB 0.867 32.933 31.823 0.406 0.000 0.985 52 V HN 0.527 nan 8.190 nan 0.000 0.459 53 R N 4.581 125.116 120.500 0.057 0.000 2.351 53 R HA 0.199 4.539 4.340 -0.000 0.000 0.321 53 R C 1.133 177.460 176.300 0.044 0.000 1.182 53 R CA -0.154 55.931 56.100 -0.025 0.000 1.011 53 R CB 0.096 30.378 30.300 -0.029 0.000 1.048 53 R HN 0.888 nan 8.270 nan 0.000 0.490 54 I N 2.154 122.748 120.570 0.040 0.000 2.928 54 I HA 0.168 4.337 4.170 -0.000 0.000 0.266 54 I C 0.143 176.446 176.117 0.310 0.000 1.234 54 I CA -0.095 61.326 61.300 0.201 0.000 1.483 54 I CB -0.109 38.036 38.000 0.242 0.000 1.097 54 I HN 0.355 nan 8.210 nan 0.000 0.455 55 W N 0.199 121.546 121.300 0.079 0.000 3.363 55 W HA 0.607 5.266 4.660 -0.000 0.000 0.306 55 W C -1.642 174.911 176.519 0.056 0.000 1.253 55 W CA -1.192 56.196 57.345 0.072 0.000 1.195 55 W CB 0.630 30.130 29.460 0.067 0.000 1.366 55 W HN -0.230 nan 8.180 nan 0.000 0.551 56 S N 1.137 117.054 115.700 0.361 0.000 2.462 56 S HA 0.336 4.806 4.470 -0.000 0.000 0.294 56 S C 1.077 175.924 174.600 0.410 0.000 1.144 56 S CA 0.247 58.571 58.200 0.206 0.000 1.088 56 S CB 1.486 64.769 63.200 0.139 0.000 1.009 56 S HN 0.513 nan 8.310 nan 0.000 0.484 57 S N 4.599 120.468 115.700 0.281 0.000 2.414 57 S HA 0.020 4.489 4.470 -0.000 0.000 0.227 57 S C 1.964 176.688 174.600 0.206 0.000 1.022 57 S CA 0.598 59.025 58.200 0.378 0.000 0.958 57 S CB -0.625 62.720 63.200 0.242 0.000 0.797 57 S HN 0.840 nan 8.310 nan 0.000 0.493 58 A N 2.475 125.374 122.820 0.133 0.000 1.855 58 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 58 A C 2.516 180.154 177.584 0.090 0.000 1.191 58 A CA 2.049 54.140 52.037 0.090 0.000 0.613 58 A CB -1.450 17.587 19.000 0.061 0.000 0.829 58 A HN 0.709 nan 8.150 nan 0.000 0.442 59 T N -4.387 110.229 114.554 0.103 0.000 3.057 59 T HA 0.396 4.746 4.350 -0.000 0.000 0.254 59 T C 1.469 176.230 174.700 0.101 0.000 1.094 59 T CA 1.092 63.246 62.100 0.091 0.000 1.088 59 T CB 0.107 69.026 68.868 0.085 0.000 0.934 59 T HN 1.708 nan 8.240 nan 0.000 0.497 60 G N 1.702 110.587 108.800 0.142 0.000 2.155 60 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.257 60 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.257 60 G C -0.147 174.824 174.900 0.119 0.000 0.983 60 G CA 0.042 45.213 45.100 0.118 0.000 0.676 60 G HN 0.669 nan 8.290 nan 0.000 0.528 61 N N -0.659 118.137 118.700 0.159 0.000 2.518 61 N HA 0.504 5.244 4.740 -0.000 0.000 0.283 61 N C -0.194 175.453 175.510 0.228 0.000 1.119 61 N CA -0.420 52.723 53.050 0.155 0.000 0.983 61 N CB 1.684 40.251 38.487 0.133 0.000 1.139 61 N HN 0.063 nan 8.380 nan 0.000 0.465 62 V N 1.276 121.313 119.914 0.206 0.000 2.628 62 V HA 0.568 4.688 4.120 -0.000 0.000 0.306 62 V C 0.112 176.365 176.094 0.266 0.000 1.045 62 V CA -0.875 61.591 62.300 0.276 0.000 0.905 62 V CB 1.538 33.513 31.823 0.253 0.000 0.997 62 V HN 0.758 nan 8.190 nan 0.000 0.436 63 A N 3.115 126.118 122.820 0.305 0.000 2.322 63 A HA 0.713 5.033 4.320 -0.000 0.000 0.269 63 A C 0.314 178.117 177.584 0.364 0.000 1.094 63 A CA -0.171 52.040 52.037 0.290 0.000 0.807 63 A CB 0.492 19.664 19.000 0.287 0.000 1.047 63 A HN 0.765 nan 8.150 nan 0.000 0.487 64 S N -0.075 115.790 115.700 0.276 0.000 2.593 64 S HA 0.804 5.274 4.470 -0.000 0.000 0.297 64 S C -0.807 173.947 174.600 0.257 0.000 1.112 64 S CA -0.256 58.085 58.200 0.234 0.000 1.043 64 S CB 0.834 64.087 63.200 0.089 0.000 1.054 64 S HN 0.874 nan 8.310 nan 0.000 0.516 65 F N 0.588 120.604 119.950 0.109 0.000 2.641 65 F HA 0.800 5.327 4.527 -0.000 0.000 0.308 65 F C -1.800 173.950 175.800 -0.083 0.000 1.105 65 F CA -1.420 56.524 58.000 -0.093 0.000 0.964 65 F CB 0.851 39.745 39.000 -0.177 0.000 1.294 65 F HN 0.368 nan 8.300 nan 0.000 0.442 66 L N 2.575 123.824 121.223 0.043 0.000 2.349 66 L HA 0.801 5.141 4.340 -0.000 0.000 0.278 66 L C -0.922 175.939 176.870 -0.016 0.000 0.996 66 L CA 0.067 54.921 54.840 0.022 0.000 0.825 66 L CB 1.608 43.633 42.059 -0.057 0.000 1.243 66 L HN 0.993 nan 8.230 nan 0.000 0.412 67 T N 3.061 117.721 114.554 0.177 0.000 2.912 67 T HA 0.716 5.065 4.350 -0.000 0.000 0.299 67 T C -1.375 173.487 174.700 0.271 0.000 1.052 67 T CA -0.316 61.943 62.100 0.264 0.000 0.996 67 T CB 1.315 70.527 68.868 0.573 0.000 1.070 67 T HN 0.651 nan 8.240 nan 0.000 0.465 68 S N 2.797 118.696 115.700 0.332 0.000 2.538 68 S HA 0.904 5.374 4.470 -0.000 0.000 0.288 68 S C -1.547 173.336 174.600 0.472 0.000 1.108 68 S CA -0.664 57.665 58.200 0.215 0.000 0.971 68 S CB 0.426 63.681 63.200 0.092 0.000 1.041 68 S HN 0.617 nan 8.310 nan 0.000 0.483 69 F N 0.553 120.633 119.950 0.218 0.000 2.686 69 F HA 0.847 5.374 4.527 -0.000 0.000 0.311 69 F C -0.672 175.164 175.800 0.061 0.000 1.128 69 F CA -0.970 57.166 58.000 0.227 0.000 0.946 69 F CB 1.131 40.279 39.000 0.246 0.000 1.336 69 F HN 0.432 nan 8.300 nan 0.000 0.457 70 S N 1.173 117.012 115.700 0.232 0.000 2.536 70 S HA 0.883 5.353 4.470 -0.000 0.000 0.287 70 S C -1.230 173.419 174.600 0.083 0.000 1.101 70 S CA -0.601 57.586 58.200 -0.022 0.000 0.950 70 S CB 1.844 65.017 63.200 -0.045 0.000 1.056 70 S HN 1.175 nan 8.310 nan 0.000 0.481 71 F N -0.508 119.451 119.950 0.014 0.000 2.764 71 F HA 0.916 5.443 4.527 -0.001 0.000 0.347 71 F C -0.570 175.234 175.800 0.007 0.000 1.151 71 F CA -1.127 56.865 58.000 -0.014 0.000 1.021 71 F CB 1.076 40.042 39.000 -0.055 0.000 1.438 71 F HN 0.793 nan 8.300 nan 0.000 0.516 72 E N 1.150 121.603 120.200 0.422 0.000 2.343 72 E HA 0.395 4.745 4.350 -0.000 0.000 0.288 72 E C -2.108 174.636 176.600 0.239 0.000 0.907 72 E CA -0.664 55.897 56.400 0.270 0.000 0.792 72 E CB 1.707 31.479 29.700 0.121 0.000 1.275 72 E HN 0.796 nan 8.360 nan 0.000 0.402 73 M N 3.575 123.310 119.600 0.226 0.000 2.294 73 M HA 0.438 4.918 4.480 -0.000 0.000 0.335 73 M C -0.638 175.684 176.300 0.036 0.000 1.079 73 M CA -0.770 54.588 55.300 0.097 0.000 0.982 73 M CB 1.915 34.602 32.600 0.144 0.000 1.651 73 M HN 0.307 nan 8.290 nan 0.000 0.437 74 K N 1.734 122.117 120.400 -0.028 0.000 2.427 74 K HA 0.390 4.710 4.320 -0.000 0.000 0.252 74 K C -1.514 175.065 176.600 -0.034 0.000 0.931 74 K CA -0.577 55.700 56.287 -0.016 0.000 0.793 74 K CB 1.553 34.050 32.500 -0.006 0.000 1.211 74 K HN 0.437 nan 8.250 nan 0.000 0.426 75 D N 2.780 123.174 120.400 -0.010 0.000 2.362 75 D HA 0.247 4.887 4.640 -0.000 0.000 0.242 75 D C -0.030 176.279 176.300 0.015 0.000 1.132 75 D CA 0.114 54.116 54.000 0.004 0.000 0.907 75 D CB 0.571 41.380 40.800 0.015 0.000 1.195 75 D HN 0.550 nan 8.370 nan 0.000 0.429 76 I N -2.570 118.025 120.570 0.043 0.000 2.608 76 I HA 0.462 4.632 4.170 -0.000 0.000 0.295 76 I C -0.126 176.038 176.117 0.078 0.000 1.049 76 I CA -1.273 60.069 61.300 0.069 0.000 1.063 76 I CB 1.907 39.970 38.000 0.105 0.000 1.248 76 I HN -0.004 nan 8.210 nan 0.000 0.424 77 K N 4.220 124.643 120.400 0.039 0.000 2.485 77 K HA 0.013 4.332 4.320 -0.000 0.000 0.277 77 K C -0.001 176.544 176.600 -0.092 0.000 0.990 77 K CA 0.864 57.144 56.287 -0.013 0.000 0.994 77 K CB 0.237 32.723 32.500 -0.023 0.000 0.906 77 K HN 0.915 nan 8.250 nan 0.000 0.488 78 D N 0.312 120.632 120.400 -0.132 0.000 2.495 78 D HA -0.236 4.404 4.640 -0.000 0.000 0.175 78 D C -0.686 175.424 176.300 -0.317 0.000 1.040 78 D CA 1.591 55.429 54.000 -0.270 0.000 1.049 78 D CB -0.968 39.573 40.800 -0.431 0.000 1.105 78 D HN 0.408 nan 8.370 nan 0.000 0.457 79 Y N 1.138 121.437 120.300 -0.002 0.000 2.446 79 Y HA 0.429 4.979 4.550 0.000 0.000 0.338 79 Y C 0.620 176.522 175.900 0.004 0.000 1.055 79 Y CA -0.981 57.116 58.100 -0.004 0.000 1.101 79 Y CB 0.927 39.379 38.460 -0.012 0.000 1.221 79 Y HN -0.315 nan 8.280 nan 0.000 0.460 80 D N 3.911 124.423 120.400 0.188 0.000 2.389 80 D HA 0.160 4.800 4.640 -0.000 0.000 0.247 80 D C -2.511 173.857 176.300 0.112 0.000 1.128 80 D CA -1.631 52.448 54.000 0.131 0.000 0.884 80 D CB 0.730 41.603 40.800 0.121 0.000 1.194 80 D HN 0.171 nan 8.370 nan 0.000 0.441 81 P HA 0.264 nan 4.420 nan 0.000 0.266 81 P C -1.121 176.255 177.300 0.126 0.000 1.419 81 P CA 0.176 63.327 63.100 0.085 0.000 1.112 81 P CB 0.422 32.168 31.700 0.076 0.000 1.438 82 A N 2.690 125.570 122.820 0.099 0.000 2.602 82 A HA 0.437 4.757 4.320 -0.000 0.000 0.290 82 A C 0.098 177.797 177.584 0.191 0.000 1.114 82 A CA -0.485 51.634 52.037 0.138 0.000 0.683 82 A CB 1.054 20.062 19.000 0.014 0.000 1.281 82 A HN 0.267 nan 8.150 nan 0.000 0.416 83 D N -0.268 120.245 120.400 0.188 0.000 2.423 83 D HA 0.396 5.036 4.640 -0.000 0.000 0.208 83 D C 0.783 177.166 176.300 0.139 0.000 1.068 83 D CA 1.543 55.619 54.000 0.126 0.000 0.860 83 D CB 1.118 41.940 40.800 0.037 0.000 0.992 83 D HN 1.267 nan 8.370 nan 0.000 0.504 84 G N 0.700 109.583 108.800 0.139 0.000 2.353 84 G HA2 0.042 4.002 3.960 -0.000 0.000 0.424 84 G HA3 0.042 4.002 3.960 -0.000 0.000 0.424 84 G C -1.420 173.369 174.900 -0.185 0.000 1.320 84 G CA -0.938 44.211 45.100 0.082 0.000 0.995 84 G HN 0.032 nan 8.290 nan 0.000 0.580 85 I N 0.271 120.789 120.570 -0.088 0.000 2.693 85 I HA 0.746 4.916 4.170 -0.000 0.000 0.303 85 I C -0.086 176.074 176.117 0.072 0.000 1.025 85 I CA -1.080 60.150 61.300 -0.117 0.000 1.086 85 I CB 2.167 40.030 38.000 -0.228 0.000 1.268 85 I HN 0.617 nan 8.210 nan 0.000 0.440 86 I N 4.485 125.095 120.570 0.067 0.000 2.534 86 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 86 I C -1.576 174.679 176.117 0.230 0.000 1.077 86 I CA -0.637 60.722 61.300 0.099 0.000 1.051 86 I CB 1.999 39.939 38.000 -0.100 0.000 1.234 86 I HN 0.450 nan 8.210 nan 0.000 0.425 87 F N 9.952 129.971 119.950 0.116 0.000 2.424 87 F HA 0.580 5.107 4.527 -0.000 0.000 0.356 87 F C -1.088 174.746 175.800 0.056 0.000 1.110 87 F CA -0.601 57.332 58.000 -0.111 0.000 1.161 87 F CB 0.617 39.578 39.000 -0.063 0.000 1.115 87 F HN 0.314 nan 8.300 nan 0.000 0.507 88 F N 5.526 124.982 119.950 -0.822 0.000 2.640 88 F HA 0.834 5.361 4.527 -0.000 0.000 0.324 88 F C -1.817 173.565 175.800 -0.695 0.000 1.077 88 F CA -2.196 55.450 58.000 -0.590 0.000 0.965 88 F CB 1.025 39.810 39.000 -0.359 0.000 1.351 88 F HN 0.228 nan 8.300 nan 0.000 0.487 89 I N 1.914 122.210 120.570 -0.457 0.000 2.466 89 I HA 0.812 4.981 4.170 -0.000 0.000 0.289 89 I C -0.569 175.360 176.117 -0.313 0.000 1.026 89 I CA -0.932 59.972 61.300 -0.660 0.000 1.078 89 I CB 1.568 39.217 38.000 -0.584 0.000 1.249 89 I HN 1.044 nan 8.210 nan 0.000 0.429 90 A N 6.532 129.129 122.820 -0.372 0.000 2.602 90 A HA 0.863 5.183 4.320 -0.000 0.000 0.290 90 A C -2.995 174.441 177.584 -0.246 0.000 1.114 90 A CA -1.628 50.289 52.037 -0.200 0.000 0.683 90 A CB 1.539 20.582 19.000 0.071 0.000 1.281 90 A HN 0.387 nan 8.150 nan 0.000 0.416 91 P HA 0.053 nan 4.420 nan 0.000 0.265 91 P C 0.633 177.865 177.300 -0.113 0.000 1.187 91 P CA 0.501 63.516 63.100 -0.142 0.000 0.766 91 P CB 0.398 32.065 31.700 -0.055 0.000 0.820 92 E N 2.516 122.649 120.200 -0.112 0.000 2.187 92 E HA -0.300 4.050 4.350 -0.000 0.000 0.199 92 E C 0.818 177.374 176.600 -0.073 0.000 1.004 92 E CA 1.551 57.889 56.400 -0.103 0.000 0.813 92 E CB -0.641 29.003 29.700 -0.095 0.000 0.736 92 E HN 0.498 nan 8.360 nan 0.000 0.468 93 D N 1.268 121.640 120.400 -0.048 0.000 2.336 93 D HA -0.052 4.588 4.640 -0.000 0.000 0.229 93 D C 0.303 176.593 176.300 -0.017 0.000 1.061 93 D CA 0.193 54.175 54.000 -0.029 0.000 0.875 93 D CB -0.307 40.485 40.800 -0.014 0.000 0.904 93 D HN -0.010 nan 8.370 nan 0.000 0.525 94 T N 0.493 115.035 114.554 -0.019 0.000 2.946 94 T HA 0.073 4.423 4.350 -0.000 0.000 0.311 94 T C -0.248 174.452 174.700 -0.000 0.000 1.063 94 T CA 0.293 62.396 62.100 0.005 0.000 1.139 94 T CB 0.515 69.406 68.868 0.039 0.000 0.994 94 T HN 0.120 nan 8.240 nan 0.000 0.547 95 Q N 2.653 122.449 119.800 -0.005 0.000 2.565 95 Q HA 0.403 4.743 4.340 -0.000 0.000 0.294 95 Q C -0.477 175.495 176.000 -0.047 0.000 1.005 95 Q CA -0.780 55.010 55.803 -0.021 0.000 0.771 95 Q CB 1.798 30.525 28.738 -0.019 0.000 1.486 95 Q HN 0.696 nan 8.270 nan 0.000 0.422 96 I N 2.718 123.252 120.570 -0.060 0.000 2.618 96 I HA 0.066 4.236 4.170 -0.000 0.000 0.284 96 I C -1.844 174.228 176.117 -0.075 0.000 1.146 96 I CA -1.304 59.939 61.300 -0.094 0.000 1.425 96 I CB 0.171 38.119 38.000 -0.086 0.000 1.383 96 I HN 0.194 nan 8.210 nan 0.000 0.562 97 P HA -0.046 nan 4.420 nan 0.000 0.263 97 P C -0.602 176.672 177.300 -0.044 0.000 1.175 97 P CA -0.059 63.006 63.100 -0.059 0.000 0.761 97 P CB 0.428 32.085 31.700 -0.073 0.000 0.794 98 A N 3.521 126.324 122.820 -0.028 0.000 2.492 98 A HA 0.447 4.767 4.320 -0.000 0.000 0.254 98 A C 1.449 179.020 177.584 -0.020 0.000 1.091 98 A CA 0.458 52.482 52.037 -0.022 0.000 0.768 98 A CB -1.043 17.949 19.000 -0.014 0.000 1.028 98 A HN 0.911 nan 8.150 nan 0.000 0.498 99 G N 1.899 110.686 108.800 -0.021 0.000 2.176 99 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.252 99 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.252 99 G C 0.518 175.405 174.900 -0.022 0.000 1.024 99 G CA 0.619 45.708 45.100 -0.018 0.000 0.755 99 G HN 1.834 nan 8.290 nan 0.000 0.507 100 S N -0.424 115.256 115.700 -0.034 0.000 2.563 100 S HA 0.260 4.730 4.470 -0.000 0.000 0.294 100 S C 1.870 176.448 174.600 -0.036 0.000 1.279 100 S CA 0.281 58.455 58.200 -0.044 0.000 1.069 100 S CB -0.067 63.091 63.200 -0.069 0.000 0.828 100 S HN 1.108 nan 8.310 nan 0.000 0.497 101 I N 3.129 123.684 120.570 -0.025 0.000 3.812 101 I HA 0.385 4.555 4.170 -0.000 0.000 0.320 101 I C 1.326 177.425 176.117 -0.030 0.000 1.276 101 I CA -0.091 61.198 61.300 -0.017 0.000 1.164 101 I CB -1.254 36.750 38.000 0.006 0.000 1.009 101 I HN 0.844 nan 8.210 nan 0.000 0.431 102 G N 1.907 110.676 108.800 -0.051 0.000 2.596 102 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.295 102 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.295 102 G C 0.748 175.618 174.900 -0.050 0.000 1.240 102 G CA 0.515 45.573 45.100 -0.070 0.000 0.985 102 G HN 1.356 nan 8.290 nan 0.000 0.555 103 G N -1.133 107.636 108.800 -0.052 0.000 2.634 103 G HA2 0.093 4.053 3.960 -0.000 0.000 0.309 103 G HA3 0.093 4.053 3.960 -0.000 0.000 0.309 103 G C 2.068 176.972 174.900 0.008 0.000 1.265 103 G CA 2.392 47.473 45.100 -0.032 0.000 0.998 103 G HN 2.480 nan 8.290 nan 0.000 0.551 104 G N -0.490 108.378 108.800 0.113 0.000 2.501 104 G HA2 0.069 4.029 3.960 -0.000 0.000 0.220 104 G HA3 0.069 4.029 3.960 -0.000 0.000 0.220 104 G C 1.914 176.797 174.900 -0.028 0.000 1.114 104 G CA 2.521 47.750 45.100 0.216 0.000 0.757 104 G HN 1.935 nan 8.290 nan 0.000 0.559 105 T N -1.089 113.415 114.554 -0.082 0.000 3.072 105 T HA 0.113 4.463 4.350 -0.000 0.000 0.266 105 T C 1.593 176.129 174.700 -0.274 0.000 1.127 105 T CA 0.628 62.586 62.100 -0.235 0.000 1.107 105 T CB -0.298 68.485 68.868 -0.142 0.000 0.910 105 T HN 0.556 nan 8.240 nan 0.000 0.513 106 L N 0.127 121.219 121.223 -0.218 0.000 4.179 106 L HA -0.245 4.094 4.340 -0.000 0.000 0.418 106 L C 1.481 178.143 176.870 -0.346 0.000 1.168 106 L CA 0.399 55.081 54.840 -0.263 0.000 0.972 106 L CB -2.536 39.362 42.059 -0.269 0.000 2.005 106 L HN 0.671 nan 8.230 nan 0.000 0.935 107 G N -0.831 107.786 108.800 -0.305 0.000 2.155 107 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.257 107 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.257 107 G C 0.517 175.141 174.900 -0.460 0.000 0.983 107 G CA 0.809 45.715 45.100 -0.323 0.000 0.676 107 G HN 1.072 nan 8.290 nan 0.000 0.528 108 V N -2.484 117.079 119.914 -0.585 0.000 3.432 108 V HA 0.686 4.806 4.120 -0.000 0.000 0.298 108 V C 0.753 176.512 176.094 -0.558 0.000 1.464 108 V CA 1.080 62.898 62.300 -0.803 0.000 1.046 108 V CB 0.138 31.096 31.823 -1.442 0.000 0.887 108 V HN 1.488 nan 8.190 nan 0.000 0.441 109 S N 0.552 116.055 115.700 -0.327 0.000 2.720 109 S HA 0.683 5.153 4.470 -0.000 0.000 0.287 109 S C -0.818 173.736 174.600 -0.077 0.000 1.168 109 S CA -0.071 58.062 58.200 -0.113 0.000 0.832 109 S CB 2.199 65.365 63.200 -0.057 0.000 1.166 109 S HN 0.465 nan 8.310 nan 0.000 0.493 110 D N 0.135 120.528 120.400 -0.012 0.000 2.469 110 D HA 0.348 4.988 4.640 -0.000 0.000 0.278 110 D C 1.134 177.462 176.300 0.046 0.000 1.231 110 D CA -0.273 53.733 54.000 0.009 0.000 1.075 110 D CB -0.864 39.952 40.800 0.026 0.000 1.121 110 D HN 0.443 nan 8.370 nan 0.000 0.571 111 T N -0.918 113.679 114.554 0.072 0.000 2.833 111 T HA -0.087 4.263 4.350 -0.000 0.000 0.269 111 T C 1.412 176.246 174.700 0.224 0.000 1.054 111 T CA 0.887 63.065 62.100 0.130 0.000 1.135 111 T CB -0.100 68.815 68.868 0.078 0.000 0.869 111 T HN 0.291 nan 8.240 nan 0.000 0.466 112 K N 0.597 121.100 120.400 0.172 0.000 2.365 112 K HA 0.139 4.459 4.320 -0.000 0.000 0.199 112 K C 1.619 178.424 176.600 0.341 0.000 1.045 112 K CA 0.663 57.076 56.287 0.210 0.000 0.962 112 K CB -0.341 32.227 32.500 0.115 0.000 0.759 112 K HN 0.500 nan 8.250 nan 0.000 0.469 113 G N 0.825 109.742 108.800 0.196 0.000 2.140 113 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.211 113 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.211 113 G C -0.060 174.845 174.900 0.009 0.000 1.013 113 G CA 0.120 45.169 45.100 -0.086 0.000 0.705 113 G HN 0.511 nan 8.290 nan 0.000 0.508 114 A N -0.529 122.327 122.820 0.061 0.000 2.318 114 A HA 1.053 5.373 4.320 -0.000 0.000 0.324 114 A C 0.574 178.233 177.584 0.125 0.000 1.170 114 A CA 0.453 52.536 52.037 0.077 0.000 0.810 114 A CB 1.821 20.850 19.000 0.049 0.000 1.198 114 A HN 1.978 nan 8.150 nan 0.000 0.484 115 G N -0.067 108.850 108.800 0.196 0.000 2.600 115 G HA2 0.490 4.450 3.960 -0.000 0.000 0.293 115 G HA3 0.490 4.450 3.960 -0.000 0.000 0.293 115 G C -1.573 173.477 174.900 0.251 0.000 1.408 115 G CA -0.580 44.697 45.100 0.295 0.000 0.782 115 G HN 0.889 nan 8.290 nan 0.000 0.482 116 H N -0.088 119.103 119.070 0.202 0.000 2.690 116 H HA 0.602 5.158 4.556 -0.000 0.000 0.280 116 H C -0.891 174.561 175.328 0.207 0.000 1.138 116 H CA -0.739 55.353 56.048 0.073 0.000 1.241 116 H CB 0.208 29.999 29.762 0.050 0.000 1.394 116 H HN 0.509 nan 8.280 nan 0.000 0.489 117 F N 1.742 121.696 119.950 0.007 0.000 2.842 117 F HA 0.459 4.986 4.527 -0.000 0.000 0.319 117 F C -2.501 173.277 175.800 -0.036 0.000 1.159 117 F CA -1.098 56.859 58.000 -0.071 0.000 0.902 117 F CB 0.539 39.523 39.000 -0.027 0.000 1.311 117 F HN 0.000 nan 8.300 nan 0.000 0.453 118 V N 1.198 121.155 119.914 0.073 0.000 2.638 118 V HA 0.971 5.091 4.120 -0.000 0.000 0.306 118 V C -0.061 176.142 176.094 0.181 0.000 1.052 118 V CA 0.083 62.400 62.300 0.029 0.000 0.885 118 V CB 1.140 32.958 31.823 -0.008 0.000 0.999 118 V HN 1.435 nan 8.190 nan 0.000 0.424 119 G N 2.576 111.510 108.800 0.224 0.000 2.600 119 G HA2 0.633 4.593 3.960 -0.000 0.000 0.293 119 G HA3 0.633 4.593 3.960 -0.000 0.000 0.293 119 G C -1.994 173.027 174.900 0.201 0.000 1.408 119 G CA -0.503 44.728 45.100 0.219 0.000 0.782 119 G HN 0.550 nan 8.290 nan 0.000 0.482 120 V N 0.937 120.978 119.914 0.212 0.000 2.448 120 V HA 0.546 4.666 4.120 -0.000 0.000 0.295 120 V C -0.241 175.748 176.094 -0.176 0.000 1.025 120 V CA -0.722 61.603 62.300 0.042 0.000 0.859 120 V CB 1.144 33.047 31.823 0.134 0.000 0.988 120 V HN 0.941 nan 8.190 nan 0.000 0.431 121 E N 3.754 123.759 120.200 -0.325 0.000 2.195 121 E HA 0.676 5.026 4.350 -0.000 0.000 0.271 121 E C -1.675 174.539 176.600 -0.643 0.000 0.923 121 E CA -0.725 55.471 56.400 -0.340 0.000 0.790 121 E CB 1.866 31.493 29.700 -0.122 0.000 1.155 121 E HN 0.431 nan 8.360 nan 0.000 0.402 122 F N 1.734 121.617 119.950 -0.111 0.000 2.363 122 F HA 0.241 4.768 4.527 -0.000 0.000 0.366 122 F C -0.268 175.493 175.800 -0.064 0.000 1.083 122 F CA -0.933 56.958 58.000 -0.182 0.000 1.176 122 F CB 1.092 39.914 39.000 -0.297 0.000 1.432 122 F HN 0.437 nan 8.300 nan 0.000 0.482 123 D N 1.630 121.985 120.400 -0.075 0.000 2.313 123 D HA 0.139 4.779 4.640 -0.000 0.000 0.239 123 D C 1.018 177.304 176.300 -0.024 0.000 1.142 123 D CA 0.095 54.005 54.000 -0.150 0.000 0.847 123 D CB 1.515 42.025 40.800 -0.484 0.000 1.082 123 D HN 0.544 nan 8.370 nan 0.000 0.480 124 T N 0.845 115.492 114.554 0.154 0.000 3.105 124 T HA 0.130 4.480 4.350 -0.000 0.000 0.253 124 T C 0.159 175.008 174.700 0.248 0.000 1.047 124 T CA -0.219 62.005 62.100 0.208 0.000 0.944 124 T CB -0.175 68.831 68.868 0.230 0.000 1.016 124 T HN 0.331 nan 8.240 nan 0.000 0.544 125 Y N 0.991 121.356 120.300 0.109 0.000 2.433 125 Y HA 0.548 5.098 4.550 -0.001 0.000 0.337 125 Y C -0.596 175.411 175.900 0.178 0.000 1.026 125 Y CA -1.311 56.866 58.100 0.129 0.000 1.037 125 Y CB 2.284 40.810 38.460 0.110 0.000 1.245 125 Y HN 0.016 nan 8.280 nan 0.000 0.443 126 S N 4.789 120.288 115.700 -0.336 0.000 2.494 126 S HA 0.263 4.733 4.470 -0.000 0.000 0.312 126 S C -0.980 173.595 174.600 -0.042 0.000 1.121 126 S CA -0.437 57.698 58.200 -0.108 0.000 1.068 126 S CB -1.002 62.102 63.200 -0.159 0.000 1.141 126 S HN 0.684 nan 8.310 nan 0.000 0.527 127 N N 3.051 121.890 118.700 0.232 0.000 2.469 127 N HA 0.135 4.874 4.740 -0.000 0.000 0.239 127 N C 1.242 176.813 175.510 0.101 0.000 1.053 127 N CA -0.257 52.945 53.050 0.253 0.000 0.937 127 N CB 1.336 40.072 38.487 0.414 0.000 1.163 127 N HN 0.617 nan 8.380 nan 0.000 0.509 128 S N 1.858 117.575 115.700 0.028 0.000 2.387 128 S HA -0.293 4.177 4.470 -0.000 0.000 0.230 128 S C 1.601 176.159 174.600 -0.070 0.000 1.035 128 S CA 1.078 59.271 58.200 -0.013 0.000 1.014 128 S CB -0.284 62.905 63.200 -0.017 0.000 0.836 128 S HN 0.731 nan 8.310 nan 0.000 0.466 129 E N 0.698 120.781 120.200 -0.194 0.000 2.267 129 E HA -0.207 4.142 4.350 -0.000 0.000 0.197 129 E C 0.405 176.752 176.600 -0.421 0.000 0.998 129 E CA 1.122 57.293 56.400 -0.381 0.000 0.830 129 E CB -0.495 28.830 29.700 -0.625 0.000 0.751 129 E HN 0.797 nan 8.360 nan 0.000 0.491 130 Y N 0.658 120.992 120.300 0.057 0.000 2.660 130 Y HA 0.293 4.843 4.550 -0.000 0.000 0.254 130 Y C -0.008 175.918 175.900 0.042 0.000 1.176 130 Y CA -1.058 57.075 58.100 0.055 0.000 1.195 130 Y CB 0.003 38.509 38.460 0.076 0.000 1.190 130 Y HN -0.108 nan 8.280 nan 0.000 0.535 131 N N 0.778 119.545 118.700 0.113 0.000 2.735 131 N HA -0.203 4.537 4.740 -0.000 0.000 0.248 131 N C -0.972 174.566 175.510 0.046 0.000 1.083 131 N CA 1.006 54.092 53.050 0.061 0.000 0.703 131 N CB -0.916 37.601 38.487 0.050 0.000 1.005 131 N HN 0.376 nan 8.380 nan 0.000 0.550 132 D N 0.752 121.198 120.400 0.078 0.000 2.414 132 D HA 0.221 4.861 4.640 -0.000 0.000 0.242 132 D C -1.756 174.504 176.300 -0.067 0.000 1.129 132 D CA -0.756 53.263 54.000 0.032 0.000 0.885 132 D CB 0.548 41.455 40.800 0.178 0.000 1.198 132 D HN 0.134 nan 8.370 nan 0.000 0.437 133 P HA 0.108 nan 4.420 nan 0.000 0.272 133 P C -1.837 175.433 177.300 -0.050 0.000 1.240 133 P CA -0.868 62.138 63.100 -0.156 0.000 0.791 133 P CB 0.247 31.789 31.700 -0.264 0.000 0.978 134 P HA -0.066 nan 4.420 nan 0.000 0.230 134 P C 0.207 177.524 177.300 0.029 0.000 1.158 134 P CA 1.226 64.325 63.100 -0.003 0.000 0.769 134 P CB -0.006 31.691 31.700 -0.004 0.000 0.807 135 T N -3.952 110.654 114.554 0.087 0.000 2.858 135 T HA 0.387 4.737 4.350 -0.000 0.000 0.285 135 T C -0.359 174.510 174.700 0.283 0.000 1.052 135 T CA -0.834 61.345 62.100 0.133 0.000 1.009 135 T CB 0.840 69.777 68.868 0.115 0.000 1.241 135 T HN -0.314 nan 8.240 nan 0.000 0.542 136 D N 1.761 122.304 120.400 0.239 0.000 2.400 136 D HA 0.328 4.968 4.640 -0.000 0.000 0.238 136 D C 0.261 176.847 176.300 0.477 0.000 1.157 136 D CA 0.670 54.849 54.000 0.300 0.000 0.889 136 D CB 0.179 41.093 40.800 0.190 0.000 1.199 136 D HN 0.801 nan 8.370 nan 0.000 0.436 137 H N -2.439 116.883 119.070 0.421 0.000 3.014 137 H HA 0.514 5.070 4.556 -0.000 0.000 0.337 137 H C -1.574 173.880 175.328 0.209 0.000 1.320 137 H CA -0.972 55.277 56.048 0.334 0.000 1.128 137 H CB 0.040 29.910 29.762 0.180 0.000 1.862 137 H HN 0.080 nan 8.280 nan 0.000 0.536 138 V N 0.666 120.676 119.914 0.161 0.000 2.513 138 V HA 0.688 4.808 4.120 -0.000 0.000 0.299 138 V C 0.551 176.649 176.094 0.007 0.000 1.035 138 V CA 0.052 62.260 62.300 -0.154 0.000 0.889 138 V CB 1.374 33.044 31.823 -0.256 0.000 0.988 138 V HN 1.037 nan 8.190 nan 0.000 0.440 139 G N 3.741 112.508 108.800 -0.055 0.000 2.619 139 G HA2 0.706 4.665 3.960 -0.000 0.000 0.296 139 G HA3 0.706 4.665 3.960 -0.000 0.000 0.296 139 G C -1.394 173.504 174.900 -0.004 0.000 1.334 139 G CA -0.637 44.487 45.100 0.040 0.000 0.934 139 G HN 0.429 nan 8.290 nan 0.000 0.476 140 I N 1.719 122.309 120.570 0.034 0.000 2.321 140 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 140 I C -1.017 175.133 176.117 0.054 0.000 0.998 140 I CA -0.633 60.699 61.300 0.052 0.000 1.227 140 I CB 1.515 39.551 38.000 0.060 0.000 1.368 140 I HN 0.279 nan 8.210 nan 0.000 0.466 141 D N 6.235 126.680 120.400 0.075 0.000 2.344 141 D HA 0.365 5.005 4.640 -0.000 0.000 0.239 141 D C -0.421 175.838 176.300 -0.069 0.000 1.064 141 D CA -0.184 53.850 54.000 0.057 0.000 0.829 141 D CB 2.746 43.682 40.800 0.226 0.000 1.129 141 D HN 0.064 nan 8.370 nan 0.000 0.506 142 V N 4.034 123.853 119.914 -0.159 0.000 2.304 142 V HA 0.193 4.313 4.120 -0.000 0.000 0.278 142 V C 0.370 176.227 176.094 -0.396 0.000 1.018 142 V CA -0.831 61.327 62.300 -0.238 0.000 0.814 142 V CB 0.710 32.469 31.823 -0.107 0.000 1.021 142 V HN 0.537 nan 8.190 nan 0.000 0.440 143 N N 1.820 120.047 118.700 -0.787 0.000 2.713 143 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 143 N C 0.091 175.292 175.510 -0.516 0.000 1.117 143 N CA 1.669 54.265 53.050 -0.758 0.000 0.770 143 N CB -0.656 37.662 38.487 -0.281 0.000 1.137 143 N HN 0.832 nan 8.380 nan 0.000 0.566 144 S N -1.614 113.815 115.700 -0.451 0.000 2.567 144 S HA 0.480 4.950 4.470 -0.000 0.000 0.270 144 S C 0.467 175.142 174.600 0.124 0.000 1.152 144 S CA -0.171 58.008 58.200 -0.034 0.000 0.835 144 S CB 1.363 64.540 63.200 -0.037 0.000 1.115 144 S HN 0.266 nan 8.310 nan 0.000 0.459 145 V N -0.170 119.792 119.914 0.080 0.000 3.633 145 V HA 0.435 4.555 4.120 -0.000 0.000 0.283 145 V C 0.476 176.579 176.094 0.015 0.000 1.305 145 V CA 0.468 62.771 62.300 0.005 0.000 1.153 145 V CB -0.223 31.461 31.823 -0.233 0.000 0.950 145 V HN 0.749 nan 8.190 nan 0.000 0.432 146 D N 2.192 122.621 120.400 0.047 0.000 2.522 146 D HA 0.198 4.838 4.640 -0.000 0.000 0.218 146 D C 0.142 176.476 176.300 0.056 0.000 1.149 146 D CA 0.258 54.313 54.000 0.091 0.000 0.981 146 D CB 0.633 41.495 40.800 0.103 0.000 1.041 146 D HN 0.394 nan 8.370 nan 0.000 0.518 147 S N 1.412 117.150 115.700 0.063 0.000 2.599 147 S HA -0.065 4.405 4.470 -0.000 0.000 0.303 147 S C 1.884 176.500 174.600 0.026 0.000 1.267 147 S CA -0.548 57.681 58.200 0.048 0.000 1.055 147 S CB 1.456 64.693 63.200 0.062 0.000 0.790 147 S HN 0.332 nan 8.310 nan 0.000 0.500 148 V N 3.247 123.173 119.914 0.020 0.000 2.427 148 V HA -0.016 4.104 4.120 -0.000 0.000 0.248 148 V C 1.026 177.129 176.094 0.016 0.000 1.051 148 V CA 1.591 63.898 62.300 0.012 0.000 1.048 148 V CB -0.336 31.493 31.823 0.010 0.000 0.666 148 V HN 0.781 nan 8.190 nan 0.000 0.456 149 K N -0.241 120.173 120.400 0.023 0.000 2.557 149 K HA 0.431 4.751 4.320 -0.000 0.000 0.257 149 K C -1.012 175.605 176.600 0.030 0.000 0.933 149 K CA -0.230 56.070 56.287 0.022 0.000 0.820 149 K CB 2.180 34.695 32.500 0.025 0.000 1.330 149 K HN 0.257 nan 8.250 nan 0.000 0.432 150 T N -1.196 113.373 114.554 0.024 0.000 2.887 150 T HA 0.686 5.036 4.350 -0.000 0.000 0.292 150 T C -1.265 173.469 174.700 0.057 0.000 1.087 150 T CA -0.819 61.307 62.100 0.043 0.000 1.009 150 T CB 1.828 70.688 68.868 -0.014 0.000 1.203 150 T HN 0.303 nan 8.240 nan 0.000 0.518 151 V N 2.186 122.163 119.914 0.105 0.000 2.733 151 V HA 0.624 4.744 4.120 -0.000 0.000 0.306 151 V C -2.666 173.551 176.094 0.206 0.000 1.084 151 V CA -2.392 59.981 62.300 0.122 0.000 0.905 151 V CB 2.433 34.319 31.823 0.105 0.000 1.010 151 V HN 0.969 nan 8.190 nan 0.000 0.424 152 P HA 0.153 nan 4.420 nan 0.000 0.267 152 P C -1.326 176.193 177.300 0.363 0.000 1.200 152 P CA 0.378 63.626 63.100 0.248 0.000 0.772 152 P CB 0.724 32.520 31.700 0.160 0.000 0.855 153 W N 2.836 124.226 121.300 0.149 0.000 2.940 153 W HA 0.494 5.154 4.660 0.001 0.000 0.394 153 W C -1.958 174.639 176.519 0.130 0.000 1.155 153 W CA -0.409 57.025 57.345 0.147 0.000 1.165 153 W CB 1.313 30.890 29.460 0.194 0.000 1.492 153 W HN 0.281 nan 8.180 nan 0.000 0.593 154 N N 1.566 119.843 118.700 -0.704 0.000 2.519 154 N HA 0.309 5.048 4.740 -0.000 0.000 0.291 154 N C -1.985 172.773 175.510 -1.254 0.000 1.107 154 N CA -0.298 52.346 53.050 -0.677 0.000 0.904 154 N CB 2.158 40.443 38.487 -0.337 0.000 1.500 154 N HN 0.340 nan 8.380 nan 0.000 0.510 155 S N 2.626 117.763 115.700 -0.939 0.000 2.465 155 S HA 0.481 4.951 4.470 -0.000 0.000 0.279 155 S C -0.667 173.741 174.600 -0.321 0.000 1.201 155 S CA -0.431 57.325 58.200 -0.740 0.000 1.053 155 S CB 0.126 63.159 63.200 -0.279 0.000 0.953 155 S HN 0.317 nan 8.310 nan 0.000 0.488 156 V N 5.351 125.130 119.914 -0.226 0.000 2.347 156 V HA 0.335 4.455 4.120 -0.000 0.000 0.280 156 V C 0.633 176.702 176.094 -0.041 0.000 1.021 156 V CA -0.717 61.515 62.300 -0.114 0.000 0.847 156 V CB 1.291 33.052 31.823 -0.102 0.000 0.990 156 V HN 0.944 nan 8.190 nan 0.000 0.444 157 S N 4.239 119.923 115.700 -0.027 0.000 2.575 157 S HA 0.295 4.765 4.470 -0.000 0.000 0.295 157 S C 1.431 176.032 174.600 0.003 0.000 1.267 157 S CA 1.011 59.209 58.200 -0.003 0.000 1.074 157 S CB -0.131 63.067 63.200 -0.005 0.000 0.829 157 S HN 1.902 nan 8.310 nan 0.000 0.497 158 G N 2.881 111.691 108.800 0.016 0.000 2.155 158 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.257 158 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.257 158 G C 0.164 175.072 174.900 0.014 0.000 0.983 158 G CA 0.239 45.349 45.100 0.016 0.000 0.676 158 G HN 1.392 nan 8.290 nan 0.000 0.528 159 A N -0.340 122.489 122.820 0.015 0.000 2.301 159 A HA 0.758 5.078 4.320 -0.000 0.000 0.312 159 A C 0.311 177.893 177.584 -0.004 0.000 1.182 159 A CA -0.187 51.850 52.037 -0.000 0.000 0.826 159 A CB 1.554 20.546 19.000 -0.014 0.000 1.134 159 A HN 1.048 nan 8.150 nan 0.000 0.501 160 V N 3.523 123.417 119.914 -0.033 0.000 2.432 160 V HA 0.287 4.406 4.120 -0.000 0.000 0.271 160 V C 0.036 176.034 176.094 -0.160 0.000 1.046 160 V CA -0.158 62.096 62.300 -0.078 0.000 0.945 160 V CB 0.976 32.768 31.823 -0.052 0.000 0.992 160 V HN 0.598 nan 8.190 nan 0.000 0.471 161 V N 5.992 125.692 119.914 -0.358 0.000 2.483 161 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 161 V C 0.046 175.776 176.094 -0.607 0.000 1.035 161 V CA -0.970 61.034 62.300 -0.492 0.000 0.896 161 V CB 1.813 33.195 31.823 -0.734 0.000 0.986 161 V HN 0.813 nan 8.190 nan 0.000 0.447 162 K N 2.845 123.013 120.400 -0.386 0.000 2.203 162 K HA 0.853 5.173 4.320 -0.000 0.000 0.251 162 K C -1.479 174.897 176.600 -0.373 0.000 0.944 162 K CA -0.730 55.355 56.287 -0.337 0.000 0.829 162 K CB 2.451 34.842 32.500 -0.183 0.000 1.125 162 K HN 0.423 nan 8.250 nan 0.000 0.430 163 V N 1.373 120.989 119.914 -0.497 0.000 2.760 163 V HA 0.380 4.499 4.120 -0.000 0.000 0.309 163 V C -0.748 175.087 176.094 -0.430 0.000 1.077 163 V CA -0.825 61.177 62.300 -0.497 0.000 0.910 163 V CB 2.283 33.617 31.823 -0.814 0.000 1.008 163 V HN 0.811 nan 8.190 nan 0.000 0.424 164 T N 3.287 117.721 114.554 -0.200 0.000 2.824 164 T HA 0.705 5.055 4.350 -0.000 0.000 0.282 164 T C -0.698 174.000 174.700 -0.004 0.000 0.993 164 T CA -0.467 61.579 62.100 -0.091 0.000 0.967 164 T CB 1.793 70.632 68.868 -0.049 0.000 0.960 164 T HN 0.395 nan 8.240 nan 0.000 0.441 165 V N 4.348 124.307 119.914 0.076 0.000 2.604 165 V HA 0.620 4.739 4.120 -0.000 0.000 0.305 165 V C -0.566 175.613 176.094 0.143 0.000 1.043 165 V CA -0.799 61.604 62.300 0.171 0.000 0.888 165 V CB 1.830 33.861 31.823 0.346 0.000 0.995 165 V HN 0.806 nan 8.190 nan 0.000 0.429 166 I N 4.201 124.809 120.570 0.062 0.000 2.534 166 I HA 0.434 4.603 4.170 -0.000 0.000 0.288 166 I C -1.699 174.335 176.117 -0.138 0.000 1.077 166 I CA -0.697 60.577 61.300 -0.043 0.000 1.051 166 I CB 2.271 40.243 38.000 -0.047 0.000 1.234 166 I HN 0.679 nan 8.210 nan 0.000 0.425 167 Y N 5.511 125.498 120.300 -0.521 0.000 2.326 167 Y HA 0.407 4.957 4.550 -0.000 0.000 0.331 167 Y C -0.865 174.837 175.900 -0.329 0.000 0.962 167 Y CA -0.746 57.030 58.100 -0.540 0.000 1.167 167 Y CB 1.387 39.207 38.460 -1.066 0.000 1.148 167 Y HN 0.550 nan 8.280 nan 0.000 0.463 168 D N 3.145 123.182 120.400 -0.606 0.000 2.329 168 D HA 0.174 4.814 4.640 -0.000 0.000 0.232 168 D C 0.812 176.816 176.300 -0.493 0.000 1.088 168 D CA 0.067 53.835 54.000 -0.387 0.000 0.835 168 D CB 1.527 42.169 40.800 -0.263 0.000 1.078 168 D HN 0.564 nan 8.370 nan 0.000 0.495 169 S N 2.156 117.762 115.700 -0.156 0.000 2.383 169 S HA -0.221 4.249 4.470 -0.000 0.000 0.229 169 S C 1.704 176.273 174.600 -0.051 0.000 1.030 169 S CA 1.254 59.456 58.200 0.003 0.000 1.002 169 S CB -0.407 62.871 63.200 0.131 0.000 0.829 169 S HN 0.411 nan 8.310 nan 0.000 0.467 170 S N 2.131 117.786 115.700 -0.074 0.000 2.355 170 S HA -0.078 4.391 4.470 -0.000 0.000 0.222 170 S C 2.219 176.770 174.600 -0.082 0.000 1.031 170 S CA 1.582 59.747 58.200 -0.058 0.000 0.993 170 S CB -1.047 62.123 63.200 -0.050 0.000 0.859 170 S HN 0.926 nan 8.310 nan 0.000 0.453 171 T N -0.901 113.573 114.554 -0.134 0.000 3.065 171 T HA 0.259 4.608 4.350 -0.000 0.000 0.252 171 T C 0.426 175.027 174.700 -0.166 0.000 1.099 171 T CA -0.012 62.010 62.100 -0.131 0.000 1.063 171 T CB -0.450 68.340 68.868 -0.129 0.000 0.948 171 T HN 0.364 nan 8.240 nan 0.000 0.506 172 K N 1.171 121.410 120.400 -0.268 0.000 3.069 172 K HA -0.124 4.196 4.320 -0.000 0.000 0.267 172 K C -0.743 175.648 176.600 -0.350 0.000 1.082 172 K CA 0.643 56.751 56.287 -0.298 0.000 0.782 172 K CB -2.514 29.973 32.500 -0.022 0.000 1.230 172 K HN 0.442 nan 8.250 nan 0.000 0.488 173 T N 1.368 115.635 114.554 -0.480 0.000 2.749 173 T HA 0.421 4.771 4.350 -0.000 0.000 0.287 173 T C -0.343 174.170 174.700 -0.311 0.000 0.970 173 T CA -0.673 61.257 62.100 -0.283 0.000 0.980 173 T CB 1.147 69.902 68.868 -0.189 0.000 0.924 173 T HN 0.195 nan 8.240 nan 0.000 0.456 174 L N 3.864 125.065 121.223 -0.036 0.000 2.262 174 L HA 0.579 4.919 4.340 -0.000 0.000 0.288 174 L C -0.273 176.638 176.870 0.069 0.000 1.035 174 L CA 0.178 55.092 54.840 0.123 0.000 0.820 174 L CB 1.000 43.244 42.059 0.308 0.000 1.204 174 L HN 0.502 nan 8.230 nan 0.000 0.424 175 S N 3.461 119.186 115.700 0.040 0.000 2.472 175 S HA 0.778 5.248 4.470 -0.000 0.000 0.303 175 S C -0.860 173.783 174.600 0.071 0.000 1.099 175 S CA -0.556 57.667 58.200 0.039 0.000 1.077 175 S CB 1.836 65.036 63.200 0.000 0.000 1.031 175 S HN 0.387 nan 8.310 nan 0.000 0.487 176 V N 2.239 122.195 119.914 0.071 0.000 2.540 176 V HA 0.810 4.930 4.120 -0.000 0.000 0.302 176 V C -0.278 175.846 176.094 0.050 0.000 1.035 176 V CA -0.744 61.604 62.300 0.080 0.000 0.873 176 V CB 1.553 33.434 31.823 0.097 0.000 0.992 176 V HN 0.955 nan 8.190 nan 0.000 0.428 177 A N 4.653 127.492 122.820 0.032 0.000 2.310 177 A HA 0.800 5.119 4.320 -0.000 0.000 0.304 177 A C -0.838 176.746 177.584 0.000 0.000 1.231 177 A CA -0.474 51.574 52.037 0.017 0.000 0.799 177 A CB 1.178 20.179 19.000 0.002 0.000 1.162 177 A HN 0.668 nan 8.150 nan 0.000 0.486 178 V N 2.463 122.394 119.914 0.029 0.000 2.370 178 V HA 0.439 4.558 4.120 -0.000 0.000 0.279 178 V C 0.213 176.339 176.094 0.054 0.000 1.029 178 V CA -0.262 62.054 62.300 0.026 0.000 0.870 178 V CB 1.466 33.321 31.823 0.053 0.000 0.984 178 V HN 0.812 nan 8.190 nan 0.000 0.451 179 T N 4.900 119.455 114.554 0.000 0.000 2.929 179 T HA 0.286 4.636 4.350 -0.000 0.000 0.331 179 T C 0.283 175.001 174.700 0.030 0.000 1.120 179 T CA -0.444 61.664 62.100 0.013 0.000 0.973 179 T CB -0.160 68.689 68.868 -0.033 0.000 1.036 179 T HN 0.574 nan 8.240 nan 0.000 0.502 180 N N 2.656 121.420 118.700 0.106 0.000 2.340 180 N HA -0.023 4.716 4.740 -0.000 0.000 0.236 180 N C 1.383 176.907 175.510 0.023 0.000 1.296 180 N CA -0.206 52.905 53.050 0.101 0.000 0.896 180 N CB 0.722 39.276 38.487 0.111 0.000 1.127 180 N HN 0.678 nan 8.380 nan 0.000 0.442 181 D N 0.159 120.559 120.400 -0.001 0.000 2.219 181 D HA -0.187 4.452 4.640 -0.000 0.000 0.205 181 D C 0.781 177.075 176.300 -0.009 0.000 0.970 181 D CA 0.988 54.978 54.000 -0.015 0.000 0.851 181 D CB -0.227 40.560 40.800 -0.023 0.000 0.943 181 D HN 0.757 nan 8.370 nan 0.000 0.488 182 N N -1.056 117.641 118.700 -0.005 0.000 2.521 182 N HA 0.071 4.810 4.740 -0.000 0.000 0.188 182 N C 1.520 177.033 175.510 0.005 0.000 1.146 182 N CA 0.901 53.949 53.050 -0.003 0.000 0.893 182 N CB 0.427 38.910 38.487 -0.007 0.000 0.975 182 N HN 0.253 nan 8.380 nan 0.000 0.451 183 G N -0.150 108.656 108.800 0.009 0.000 2.313 183 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.215 183 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.215 183 G C -0.533 174.381 174.900 0.023 0.000 1.023 183 G CA 0.047 45.154 45.100 0.012 0.000 0.626 183 G HN 0.431 nan 8.290 nan 0.000 0.503 184 D N 1.523 121.943 120.400 0.034 0.000 2.382 184 D HA 0.511 5.151 4.640 -0.000 0.000 0.240 184 D C 1.100 177.443 176.300 0.072 0.000 1.146 184 D CA 0.564 54.594 54.000 0.050 0.000 0.897 184 D CB 0.892 41.726 40.800 0.057 0.000 1.197 184 D HN 0.845 nan 8.370 nan 0.000 0.432 185 I N -2.425 118.188 120.570 0.072 0.000 2.493 185 I HA 0.518 4.687 4.170 -0.000 0.000 0.298 185 I C -0.529 175.654 176.117 0.111 0.000 0.998 185 I CA -0.647 60.703 61.300 0.082 0.000 1.137 185 I CB 2.065 40.095 38.000 0.050 0.000 1.310 185 I HN -0.061 nan 8.210 nan 0.000 0.445 186 T N 3.690 118.325 114.554 0.136 0.000 2.815 186 T HA 0.492 4.842 4.350 -0.000 0.000 0.289 186 T C -0.012 174.742 174.700 0.091 0.000 1.000 186 T CA -0.521 61.668 62.100 0.148 0.000 0.958 186 T CB 1.335 70.354 68.868 0.252 0.000 0.944 186 T HN 0.875 nan 8.240 nan 0.000 0.442 187 T N 1.389 115.987 114.554 0.073 0.000 2.918 187 T HA 0.862 5.212 4.350 -0.000 0.000 0.286 187 T C -0.453 174.277 174.700 0.050 0.000 1.026 187 T CA -0.922 61.209 62.100 0.052 0.000 1.031 187 T CB 1.607 70.499 68.868 0.040 0.000 1.046 187 T HN 0.617 nan 8.240 nan 0.000 0.479 188 I N 0.499 121.095 120.570 0.042 0.000 2.787 188 I HA 0.662 4.832 4.170 -0.000 0.000 0.294 188 I C -1.772 174.369 176.117 0.040 0.000 1.365 188 I CA -0.873 60.451 61.300 0.040 0.000 1.029 188 I CB 1.692 39.713 38.000 0.036 0.000 1.313 188 I HN 1.156 nan 8.210 nan 0.000 0.431 189 A N 5.257 128.097 122.820 0.034 0.000 2.515 189 A HA 0.863 5.183 4.320 -0.000 0.000 0.298 189 A C -1.517 176.085 177.584 0.030 0.000 1.059 189 A CA -0.437 51.619 52.037 0.032 0.000 0.698 189 A CB 2.116 21.124 19.000 0.013 0.000 1.289 189 A HN 0.625 nan 8.150 nan 0.000 0.404 190 Q N 0.470 120.292 119.800 0.037 0.000 2.386 190 Q HA 0.509 4.849 4.340 -0.000 0.000 0.274 190 Q C -2.084 173.940 176.000 0.040 0.000 1.011 190 Q CA -0.424 55.401 55.803 0.037 0.000 0.867 190 Q CB 2.021 30.788 28.738 0.050 0.000 1.409 190 Q HN 0.802 nan 8.270 nan 0.000 0.395 191 V N 3.774 123.702 119.914 0.023 0.000 2.427 191 V HA 0.484 4.603 4.120 -0.000 0.000 0.268 191 V C -0.578 175.553 176.094 0.062 0.000 1.046 191 V CA -0.110 62.202 62.300 0.020 0.000 0.970 191 V CB 0.912 32.734 31.823 -0.002 0.000 1.001 191 V HN 0.598 nan 8.190 nan 0.000 0.476 192 V N 4.108 124.101 119.914 0.130 0.000 2.525 192 V HA 0.333 4.453 4.120 -0.000 0.000 0.299 192 V C -0.400 175.816 176.094 0.203 0.000 1.034 192 V CA -0.816 61.575 62.300 0.151 0.000 0.863 192 V CB 2.020 33.947 31.823 0.173 0.000 0.999 192 V HN 0.796 nan 8.190 nan 0.000 0.423 193 D N 4.146 124.610 120.400 0.106 0.000 2.453 193 D HA 0.281 4.921 4.640 -0.000 0.000 0.223 193 D C 1.144 177.471 176.300 0.046 0.000 1.183 193 D CA 0.003 54.054 54.000 0.086 0.000 0.933 193 D CB 0.872 41.678 40.800 0.011 0.000 1.038 193 D HN 0.482 nan 8.370 nan 0.000 0.513 194 L N 2.932 124.202 121.223 0.079 0.000 2.081 194 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 194 L C 2.418 179.262 176.870 -0.044 0.000 1.080 194 L CA 1.079 55.928 54.840 0.014 0.000 0.754 194 L CB -0.292 41.749 42.059 -0.030 0.000 0.893 194 L HN 0.386 nan 8.230 nan 0.000 0.433 195 K N 0.291 120.567 120.400 -0.206 0.000 2.152 195 K HA -0.193 4.127 4.320 -0.000 0.000 0.206 195 K C 1.915 178.187 176.600 -0.547 0.000 1.048 195 K CA 1.461 57.305 56.287 -0.738 0.000 0.933 195 K CB -0.016 32.052 32.500 -0.720 0.000 0.721 195 K HN 0.322 nan 8.250 nan 0.000 0.447 196 A N 0.069 122.738 122.820 -0.251 0.000 2.147 196 A HA 0.043 4.363 4.320 -0.000 0.000 0.211 196 A C 1.453 179.011 177.584 -0.043 0.000 1.160 196 A CA 0.495 52.442 52.037 -0.150 0.000 0.781 196 A CB 0.158 19.093 19.000 -0.108 0.000 0.842 196 A HN 0.086 nan 8.150 nan 0.000 0.475 197 K N -0.903 119.496 120.400 -0.001 0.000 2.348 197 K HA 0.417 4.737 4.320 -0.000 0.000 0.194 197 K C 0.005 176.716 176.600 0.186 0.000 1.052 197 K CA 0.383 56.711 56.287 0.068 0.000 1.004 197 K CB 0.273 32.787 32.500 0.024 0.000 0.873 197 K HN 0.406 nan 8.250 nan 0.000 0.523 198 L N 2.105 123.427 121.223 0.165 0.000 2.371 198 L HA 0.409 4.749 4.340 -0.000 0.000 0.262 198 L C -2.418 174.689 176.870 0.396 0.000 1.006 198 L CA -2.254 52.691 54.840 0.175 0.000 0.818 198 L CB 2.578 44.655 42.059 0.030 0.000 1.354 198 L HN -0.153 nan 8.230 nan 0.000 0.415 199 P HA 0.092 nan 4.420 nan 0.000 0.275 199 P C -0.022 177.253 177.300 -0.042 0.000 1.266 199 P CA -0.233 63.025 63.100 0.264 0.000 0.793 199 P CB 0.826 32.580 31.700 0.090 0.000 1.074 200 E N -0.282 119.552 120.200 -0.610 0.000 2.130 200 E HA -0.169 4.181 4.350 -0.000 0.000 0.196 200 E C 0.427 176.680 176.600 -0.579 0.000 0.998 200 E CA 1.310 56.985 56.400 -1.209 0.000 0.806 200 E CB -0.021 29.101 29.700 -0.963 0.000 0.738 200 E HN 0.355 nan 8.360 nan 0.000 0.459 201 R N 0.123 120.430 120.500 -0.321 0.000 2.534 201 R HA 0.356 4.696 4.340 -0.000 0.000 0.301 201 R C -0.708 175.489 176.300 -0.173 0.000 0.961 201 R CA -0.496 55.485 56.100 -0.199 0.000 0.871 201 R CB 2.167 32.375 30.300 -0.153 0.000 1.170 201 R HN -0.093 nan 8.270 nan 0.000 0.446 202 V N -1.359 118.445 119.914 -0.184 0.000 3.158 202 V HA 0.657 4.777 4.120 -0.000 0.000 0.311 202 V C -0.849 175.074 176.094 -0.285 0.000 1.181 202 V CA -1.154 60.983 62.300 -0.271 0.000 1.054 202 V CB 2.455 34.032 31.823 -0.411 0.000 1.085 202 V HN 0.598 nan 8.190 nan 0.000 0.446 203 K N 0.896 121.071 120.400 -0.374 0.000 2.397 203 K HA 0.657 4.977 4.320 -0.000 0.000 0.253 203 K C -1.794 174.476 176.600 -0.550 0.000 0.932 203 K CA -0.311 55.788 56.287 -0.313 0.000 0.795 203 K CB 2.198 34.557 32.500 -0.234 0.000 1.159 203 K HN 0.602 nan 8.250 nan 0.000 0.424 204 F N 0.425 120.153 119.950 -0.370 0.000 2.399 204 F HA 0.656 5.183 4.527 -0.000 0.000 0.328 204 F C 1.089 176.501 175.800 -0.647 0.000 1.084 204 F CA 0.185 57.849 58.000 -0.559 0.000 1.053 204 F CB 2.005 40.821 39.000 -0.308 0.000 1.209 204 F HN 0.658 nan 8.300 nan 0.000 0.502 205 G N 0.717 108.932 108.800 -0.976 0.000 2.320 205 G HA2 0.468 4.428 3.960 -0.000 0.000 0.296 205 G HA3 0.468 4.428 3.960 -0.000 0.000 0.296 205 G C -2.151 172.073 174.900 -1.126 0.000 1.306 205 G CA -0.894 43.606 45.100 -1.000 0.000 0.836 205 G HN 0.316 nan 8.290 nan 0.000 0.517 206 F N -0.135 119.655 119.950 -0.268 0.000 2.594 206 F HA 0.892 5.419 4.527 -0.000 0.000 0.335 206 F C 0.643 176.506 175.800 0.104 0.000 1.058 206 F CA -0.658 57.300 58.000 -0.070 0.000 0.981 206 F CB 2.602 41.442 39.000 -0.266 0.000 1.289 206 F HN 0.611 nan 8.300 nan 0.000 0.490 207 S N 0.457 116.253 115.700 0.160 0.000 2.556 207 S HA 0.834 5.304 4.470 -0.000 0.000 0.280 207 S C -1.792 172.701 174.600 -0.179 0.000 1.141 207 S CA -0.313 57.845 58.200 -0.071 0.000 0.883 207 S CB 1.209 64.222 63.200 -0.311 0.000 1.103 207 S HN 1.171 nan 8.310 nan 0.000 0.453 208 A N 2.124 124.801 122.820 -0.238 0.000 2.572 208 A HA 0.951 5.271 4.320 -0.000 0.000 0.295 208 A C -0.471 176.929 177.584 -0.307 0.000 1.072 208 A CA -0.213 51.587 52.037 -0.395 0.000 0.691 208 A CB 1.589 20.187 19.000 -0.670 0.000 1.291 208 A HN 1.786 nan 8.150 nan 0.000 0.404 209 S N -0.262 115.261 115.700 -0.294 0.000 2.685 209 S HA 0.965 5.435 4.470 -0.000 0.000 0.282 209 S C -0.141 174.420 174.600 -0.064 0.000 1.159 209 S CA -0.222 57.887 58.200 -0.153 0.000 0.833 209 S CB 1.513 64.626 63.200 -0.144 0.000 1.151 209 S HN 2.251 nan 8.310 nan 0.000 0.485 210 G N -0.053 108.716 108.800 -0.052 0.000 2.695 210 G HA2 0.700 4.660 3.960 -0.000 0.000 0.290 210 G HA3 0.700 4.660 3.960 -0.000 0.000 0.290 210 G C -0.596 174.257 174.900 -0.078 0.000 1.410 210 G CA -0.204 44.868 45.100 -0.047 0.000 0.844 210 G HN 1.345 nan 8.290 nan 0.000 0.478 211 S N -0.805 114.836 115.700 -0.097 0.000 2.788 211 S HA 0.522 4.991 4.470 -0.000 0.000 0.291 211 S C 1.454 175.997 174.600 -0.095 0.000 1.061 211 S CA -0.348 57.798 58.200 -0.089 0.000 0.923 211 S CB 0.649 63.791 63.200 -0.097 0.000 1.339 211 S HN 0.682 nan 8.310 nan 0.000 0.591 212 L N 0.366 121.552 121.223 -0.062 0.000 1.988 212 L HA 0.200 4.540 4.340 -0.000 0.000 0.207 212 L C 2.036 178.901 176.870 -0.009 0.000 1.071 212 L CA 1.915 56.734 54.840 -0.036 0.000 0.744 212 L CB -0.950 41.108 42.059 -0.002 0.000 0.893 212 L HN 0.893 nan 8.230 nan 0.000 0.433 213 G N -1.323 107.497 108.800 0.033 0.000 3.189 213 G HA2 0.220 4.179 3.960 -0.000 0.000 0.225 213 G HA3 0.220 4.179 3.960 -0.000 0.000 0.225 213 G C 0.441 175.414 174.900 0.121 0.000 1.159 213 G CA 0.369 45.563 45.100 0.155 0.000 0.763 213 G HN 0.471 nan 8.290 nan 0.000 0.549 214 G N 0.467 109.247 108.800 -0.033 0.000 2.588 214 G HA2 0.646 4.605 3.960 -0.000 0.000 0.312 214 G HA3 0.646 4.605 3.960 -0.000 0.000 0.312 214 G C -0.573 174.270 174.900 -0.096 0.000 1.257 214 G CA -0.689 44.376 45.100 -0.059 0.000 0.994 214 G HN 0.242 nan 8.290 nan 0.000 0.498 215 R N 1.126 121.576 120.500 -0.083 0.000 2.707 215 R HA 0.656 4.996 4.340 -0.000 0.000 0.272 215 R C -0.852 175.404 176.300 -0.073 0.000 1.011 215 R CA -0.924 55.092 56.100 -0.140 0.000 0.893 215 R CB 2.525 32.589 30.300 -0.394 0.000 1.233 215 R HN 0.756 nan 8.270 nan 0.000 0.464 216 Q N 1.246 120.960 119.800 -0.142 0.000 2.633 216 Q HA 0.407 4.747 4.340 -0.000 0.000 0.289 216 Q C -1.314 174.457 176.000 -0.381 0.000 0.940 216 Q CA -0.942 54.731 55.803 -0.216 0.000 0.785 216 Q CB 1.237 29.840 28.738 -0.226 0.000 1.467 216 Q HN 0.487 nan 8.270 nan 0.000 0.401 217 I N 1.999 122.406 120.570 -0.272 0.000 2.471 217 I HA 0.223 4.393 4.170 -0.000 0.000 0.286 217 I C -0.636 175.300 176.117 -0.302 0.000 1.079 217 I CA -0.221 60.959 61.300 -0.201 0.000 1.398 217 I CB 0.262 38.217 38.000 -0.075 0.000 1.403 217 I HN 0.526 nan 8.210 nan 0.000 0.530 218 H N 6.569 125.638 119.070 -0.002 0.000 2.587 218 H HA 0.611 5.167 4.556 0.000 0.000 0.325 218 H C -0.834 174.482 175.328 -0.020 0.000 1.012 218 H CA -0.522 55.517 56.048 -0.014 0.000 1.213 218 H CB 1.334 31.068 29.762 -0.046 0.000 1.431 218 H HN 0.396 nan 8.280 nan 0.000 0.492 219 L N 4.061 125.352 121.223 0.114 0.000 2.381 219 L HA 0.486 4.826 4.340 -0.000 0.000 0.268 219 L C -0.843 176.048 176.870 0.035 0.000 0.997 219 L CA -1.019 53.858 54.840 0.060 0.000 0.818 219 L CB 2.072 44.175 42.059 0.074 0.000 1.310 219 L HN 0.520 nan 8.230 nan 0.000 0.416 220 I N 2.246 122.771 120.570 -0.075 0.000 2.389 220 I HA 0.370 4.540 4.170 -0.000 0.000 0.288 220 I C 0.565 176.705 176.117 0.039 0.000 0.999 220 I CA -0.235 60.966 61.300 -0.164 0.000 1.129 220 I CB 1.686 39.337 38.000 -0.581 0.000 1.288 220 I HN 0.708 nan 8.210 nan 0.000 0.444 221 R N 2.913 123.520 120.500 0.178 0.000 2.167 221 R HA 0.177 4.517 4.340 -0.000 0.000 0.201 221 R C 0.238 176.800 176.300 0.436 0.000 1.024 221 R CA 0.378 56.647 56.100 0.282 0.000 1.053 221 R CB 0.344 30.745 30.300 0.167 0.000 0.987 221 R HN 0.760 nan 8.270 nan 0.000 0.493 222 S N -1.337 114.628 115.700 0.441 0.000 2.570 222 S HA 0.544 5.014 4.470 -0.000 0.000 0.270 222 S C -2.021 172.988 174.600 0.682 0.000 1.149 222 S CA -0.941 57.534 58.200 0.459 0.000 0.837 222 S CB 2.219 65.579 63.200 0.267 0.000 1.124 222 S HN 0.266 nan 8.310 nan 0.000 0.465 223 W N 2.294 123.878 121.300 0.474 0.000 3.651 223 W HA 0.582 5.241 4.660 -0.000 0.000 0.322 223 W C -1.366 175.441 176.519 0.480 0.000 1.132 223 W CA -0.524 57.173 57.345 0.586 0.000 1.277 223 W CB 1.271 31.230 29.460 0.831 0.000 1.249 223 W HN 1.087 nan 8.180 nan 0.000 0.448 224 S N 4.347 120.239 115.700 0.321 0.000 2.537 224 S HA 0.901 5.371 4.470 -0.000 0.000 0.301 224 S C -1.296 173.134 174.600 -0.284 0.000 1.092 224 S CA -0.609 57.538 58.200 -0.088 0.000 1.048 224 S CB 2.721 65.905 63.200 -0.027 0.000 1.053 224 S HN 0.606 nan 8.310 nan 0.000 0.501 225 F N 0.492 119.858 119.950 -0.973 0.000 2.628 225 F HA 0.651 5.178 4.527 -0.000 0.000 0.309 225 F C -1.412 173.880 175.800 -0.848 0.000 1.108 225 F CA 0.011 57.399 58.000 -1.020 0.000 0.971 225 F CB 1.867 39.816 39.000 -1.752 0.000 1.279 225 F HN 0.755 nan 8.300 nan 0.000 0.441 226 T N 3.131 116.942 114.554 -1.239 0.000 2.956 226 T HA 0.650 5.000 4.350 -0.000 0.000 0.312 226 T C -1.429 172.741 174.700 -0.884 0.000 1.151 226 T CA -0.834 60.761 62.100 -0.842 0.000 1.024 226 T CB 1.666 70.282 68.868 -0.420 0.000 1.140 226 T HN 0.749 nan 8.240 nan 0.000 0.473 227 S N 1.039 116.440 115.700 -0.500 0.000 2.546 227 S HA 0.858 5.328 4.470 -0.000 0.000 0.274 227 S C -1.160 173.420 174.600 -0.033 0.000 1.121 227 S CA -0.769 57.318 58.200 -0.188 0.000 0.887 227 S CB 2.182 65.355 63.200 -0.045 0.000 1.094 227 S HN 0.579 nan 8.310 nan 0.000 0.474 228 T N 2.577 117.155 114.554 0.040 0.000 2.928 228 T HA 0.554 4.904 4.350 -0.000 0.000 0.296 228 T C -1.501 173.254 174.700 0.092 0.000 1.000 228 T CA -0.444 61.685 62.100 0.049 0.000 0.989 228 T CB 1.236 70.115 68.868 0.018 0.000 1.005 228 T HN 0.749 nan 8.240 nan 0.000 0.442 229 L N 4.922 126.201 121.223 0.094 0.000 2.305 229 L HA 0.599 4.938 4.340 -0.000 0.000 0.284 229 L C -0.663 176.256 176.870 0.081 0.000 1.013 229 L CA -0.789 54.116 54.840 0.109 0.000 0.819 229 L CB 0.633 42.765 42.059 0.121 0.000 1.227 229 L HN 0.516 nan 8.230 nan 0.000 0.417 230 I N 4.347 124.965 120.570 0.079 0.000 2.587 230 I HA 0.093 4.262 4.170 -0.000 0.000 0.284 230 I C 0.536 176.689 176.117 0.061 0.000 1.134 230 I CA 0.301 61.637 61.300 0.060 0.000 1.410 230 I CB 0.455 38.488 38.000 0.054 0.000 1.392 230 I HN 0.724 nan 8.210 nan 0.000 0.545 231 T N 2.020 116.603 114.554 0.048 0.000 3.400 231 T HA 0.511 4.861 4.350 -0.000 0.000 0.362 231 T C 0.169 174.891 174.700 0.036 0.000 1.823 231 T CA -0.619 61.507 62.100 0.044 0.000 1.374 231 T CB 0.585 69.475 68.868 0.038 0.000 1.130 231 T HN 0.751 nan 8.240 nan 0.000 0.744 232 T N 0.000 114.577 114.554 0.039 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.119 62.100 0.032 0.000 1.349 232 T CB 0.000 68.883 68.868 0.025 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658