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 1u83_1_A DATA FIRST_RESID 3 DATA SEQUENCE DFSLELPVRT NKPRETGQSI LIDNGYPLQF FKDAIAGASD YIDFVKFGWG DATA SEQUENCE TSLLTKDLEE KISTLKEHDI TFFFGGTLFE KYVSQKKVNE FHRYCTYFGC DATA SEQUENCE EYIEISNGTL PXTNKEKAAY IADFSDEFLV LSEVGSKDXX XXXXQSSEEW DATA SEQUENCE LEYIVEDXEA GAEKVITEXX XXXXXXXXXX XXXXXXQIVD DIISSDIDIN DATA SEQUENCE RLIFEAPNKT LQQGFIQKIG PNVNLANIPF HDAIALETLR LGLRSDTFF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.011 176.300 -0.481 0.000 2.045 3 D CA 0.000 53.742 54.000 -0.430 0.000 0.868 3 D CB 0.000 40.516 40.800 -0.474 0.000 0.688 4 F N 0.903 120.850 119.950 -0.005 0.000 2.817 4 F HA 0.359 4.886 4.527 0.001 0.000 0.319 4 F C 0.701 176.494 175.800 -0.012 0.000 1.136 4 F CA -0.515 57.480 58.000 -0.007 0.000 1.177 4 F CB 1.380 40.377 39.000 -0.006 0.000 1.088 4 F HN -0.105 nan 8.300 nan 0.000 0.520 5 S N 1.856 117.616 115.700 0.099 0.000 2.558 5 S HA 0.347 4.817 4.470 0.001 0.000 0.287 5 S C -0.354 174.270 174.600 0.041 0.000 1.321 5 S CA 0.382 58.613 58.200 0.051 0.000 1.048 5 S CB 0.372 63.578 63.200 0.011 0.000 0.844 5 S HN 0.297 nan 8.310 nan 0.000 0.512 6 L N 2.480 123.713 121.223 0.016 0.000 2.415 6 L HA 0.505 4.845 4.340 0.001 0.000 0.256 6 L C -0.474 176.383 176.870 -0.021 0.000 1.010 6 L CA -0.926 53.908 54.840 -0.009 0.000 0.826 6 L CB 1.890 43.929 42.059 -0.032 0.000 1.405 6 L HN 0.514 nan 8.230 nan 0.000 0.410 7 E N 2.842 123.022 120.200 -0.032 0.000 2.152 7 E HA 0.525 4.876 4.350 0.001 0.000 0.285 7 E C -1.194 175.375 176.600 -0.052 0.000 1.043 7 E CA -0.056 56.326 56.400 -0.030 0.000 0.839 7 E CB 1.081 30.768 29.700 -0.021 0.000 1.069 7 E HN 0.336 nan 8.360 nan 0.000 0.399 8 L N 3.476 124.673 121.223 -0.043 0.000 2.350 8 L HA 0.481 4.822 4.340 0.001 0.000 0.260 8 L C -2.169 174.680 176.870 -0.035 0.000 1.015 8 L CA -2.322 52.485 54.840 -0.056 0.000 0.821 8 L CB 1.565 43.587 42.059 -0.061 0.000 1.370 8 L HN 0.245 nan 8.230 nan 0.000 0.416 9 P HA 0.052 nan 4.420 nan 0.000 0.265 9 P C -0.734 176.561 177.300 -0.009 0.000 1.187 9 P CA -0.271 62.818 63.100 -0.018 0.000 0.766 9 P CB 0.456 32.145 31.700 -0.019 0.000 0.820 10 V N 5.064 124.978 119.914 0.001 0.000 2.521 10 V HA 0.135 4.255 4.120 0.001 0.000 0.286 10 V C 0.919 177.020 176.094 0.012 0.000 1.034 10 V CA 0.156 62.461 62.300 0.007 0.000 1.045 10 V CB 0.066 31.895 31.823 0.010 0.000 0.974 10 V HN 0.459 nan 8.190 nan 0.000 0.480 11 R N 2.327 122.838 120.500 0.018 0.000 2.732 11 R HA 0.510 4.850 4.340 0.001 0.000 0.278 11 R C 0.123 176.443 176.300 0.033 0.000 0.976 11 R CA -0.494 55.623 56.100 0.027 0.000 0.963 11 R CB 2.106 32.427 30.300 0.034 0.000 1.150 11 R HN 0.849 nan 8.270 nan 0.000 0.478 12 T N -0.204 114.372 114.554 0.037 0.000 2.899 12 T HA 0.316 4.667 4.350 0.001 0.000 0.295 12 T C 0.347 175.071 174.700 0.039 0.000 1.033 12 T CA -0.701 61.420 62.100 0.035 0.000 1.084 12 T CB 0.786 69.677 68.868 0.038 0.000 0.979 12 T HN 0.317 nan 8.240 nan 0.000 0.532 13 N N 0.773 119.490 118.700 0.028 0.000 2.432 13 N HA 0.331 5.072 4.740 0.001 0.000 0.292 13 N C -0.498 175.017 175.510 0.010 0.000 1.193 13 N CA -0.863 52.199 53.050 0.020 0.000 0.878 13 N CB 1.528 40.022 38.487 0.012 0.000 1.252 13 N HN 0.577 nan 8.380 nan 0.000 0.520 14 K N 1.512 121.908 120.400 -0.006 0.000 2.382 14 K HA 0.195 4.515 4.320 0.001 0.000 0.275 14 K C -1.867 174.723 176.600 -0.016 0.000 1.009 14 K CA -0.903 55.373 56.287 -0.019 0.000 0.970 14 K CB 0.035 32.509 32.500 -0.043 0.000 0.934 14 K HN 0.408 nan 8.250 nan 0.000 0.479 15 P HA 0.149 nan 4.420 nan 0.000 0.282 15 P C -0.957 176.346 177.300 0.006 0.000 1.262 15 P CA -0.268 62.821 63.100 -0.017 0.000 0.773 15 P CB 0.743 32.435 31.700 -0.014 0.000 0.879 16 R N 2.488 122.995 120.500 0.012 0.000 2.298 16 R HA 0.143 4.483 4.340 0.001 0.000 0.310 16 R C 0.872 177.217 176.300 0.074 0.000 1.068 16 R CA -0.404 55.723 56.100 0.044 0.000 0.957 16 R CB 0.993 31.326 30.300 0.055 0.000 1.003 16 R HN 0.470 nan 8.270 nan 0.000 0.454 17 E N 0.527 120.767 120.200 0.067 0.000 2.460 17 E HA 0.053 4.404 4.350 0.001 0.000 0.200 17 E C 0.071 176.710 176.600 0.064 0.000 1.011 17 E CA 0.484 56.931 56.400 0.078 0.000 0.912 17 E CB 1.002 30.739 29.700 0.061 0.000 0.953 17 E HN 0.459 nan 8.360 nan 0.000 0.494 18 T N -2.252 112.336 114.554 0.057 0.000 2.843 18 T HA 0.464 4.814 4.350 0.001 0.000 0.302 18 T C -0.106 174.625 174.700 0.051 0.000 1.232 18 T CA 0.095 62.223 62.100 0.047 0.000 1.009 18 T CB 1.434 70.327 68.868 0.042 0.000 1.254 18 T HN 0.114 nan 8.240 nan 0.000 0.504 19 G N 2.285 111.115 108.800 0.049 0.000 2.221 19 G HA2 -0.202 3.759 3.960 0.001 0.000 0.265 19 G HA3 -0.202 3.759 3.960 0.001 0.000 0.265 19 G C -0.050 174.884 174.900 0.058 0.000 1.041 19 G CA 0.626 45.756 45.100 0.051 0.000 0.807 19 G HN 0.800 nan 8.290 nan 0.000 0.502 20 Q N -0.206 119.629 119.800 0.058 0.000 2.306 20 Q HA 0.592 4.933 4.340 0.001 0.000 0.241 20 Q C -0.092 175.946 176.000 0.064 0.000 0.948 20 Q CA 0.075 55.929 55.803 0.085 0.000 0.886 20 Q CB 1.259 30.061 28.738 0.108 0.000 1.227 20 Q HN 0.232 nan 8.270 nan 0.000 0.457 21 S N 1.809 117.564 115.700 0.092 0.000 2.659 21 S HA 0.473 4.944 4.470 0.001 0.000 0.312 21 S C -0.597 174.053 174.600 0.084 0.000 1.114 21 S CA -0.598 57.638 58.200 0.059 0.000 1.063 21 S CB 0.580 63.805 63.200 0.041 0.000 0.996 21 S HN 0.392 nan 8.310 nan 0.000 0.478 22 I N 4.004 124.605 120.570 0.051 0.000 2.328 22 I HA 0.297 4.467 4.170 0.001 0.000 0.287 22 I C -0.968 175.172 176.117 0.039 0.000 1.012 22 I CA -0.720 60.626 61.300 0.077 0.000 1.195 22 I CB 0.973 38.996 38.000 0.039 0.000 1.350 22 I HN 0.300 nan 8.210 nan 0.000 0.464 23 L N 7.101 128.324 121.223 -0.000 0.000 2.379 23 L HA 0.465 4.806 4.340 0.001 0.000 0.269 23 L C -0.140 176.798 176.870 0.112 0.000 1.084 23 L CA -0.157 54.683 54.840 -0.001 0.000 0.802 23 L CB 1.389 43.300 42.059 -0.246 0.000 1.175 23 L HN 0.470 nan 8.230 nan 0.000 0.448 24 I N 1.731 122.449 120.570 0.246 0.000 2.404 24 I HA 0.296 4.466 4.170 0.001 0.000 0.293 24 I C -0.956 175.373 176.117 0.352 0.000 0.992 24 I CA -0.456 60.973 61.300 0.215 0.000 1.149 24 I CB 1.251 39.353 38.000 0.170 0.000 1.315 24 I HN 0.515 nan 8.210 nan 0.000 0.446 25 D N 6.452 126.953 120.400 0.168 0.000 2.373 25 D HA 0.137 4.777 4.640 0.001 0.000 0.227 25 D C 0.130 176.295 176.300 -0.226 0.000 1.091 25 D CA -0.341 53.678 54.000 0.032 0.000 0.840 25 D CB 0.872 41.802 40.800 0.218 0.000 1.060 25 D HN 0.655 nan 8.370 nan 0.000 0.502 26 N N 3.023 121.455 118.700 -0.447 0.000 2.314 26 N HA 0.152 4.893 4.740 0.001 0.000 0.200 26 N C 0.837 176.078 175.510 -0.447 0.000 1.135 26 N CA 0.029 52.801 53.050 -0.465 0.000 0.835 26 N CB 0.502 38.880 38.487 -0.181 0.000 0.989 26 N HN 0.521 nan 8.380 nan 0.000 0.478 27 G N -0.316 108.219 108.800 -0.442 0.000 2.247 27 G HA2 -0.181 3.780 3.960 0.001 0.000 0.111 27 G HA3 -0.181 3.780 3.960 0.001 0.000 0.111 27 G C -1.014 173.736 174.900 -0.249 0.000 1.045 27 G CA -0.801 44.129 45.100 -0.283 0.000 0.715 27 G HN 0.219 nan 8.290 nan 0.000 0.485 28 Y N 0.999 121.271 120.300 -0.047 0.000 2.497 28 Y HA 0.382 4.933 4.550 0.001 0.000 0.334 28 Y C -0.979 174.970 175.900 0.082 0.000 1.199 28 Y CA -1.467 56.655 58.100 0.037 0.000 1.425 28 Y CB 0.332 38.846 38.460 0.089 0.000 1.291 28 Y HN 0.120 nan 8.280 nan 0.000 0.562 29 P HA -0.051 nan 4.420 nan 0.000 0.272 29 P C 0.744 178.188 177.300 0.241 0.000 1.223 29 P CA -0.290 62.922 63.100 0.186 0.000 0.784 29 P CB 1.127 32.921 31.700 0.156 0.000 0.923 30 L N 2.303 123.603 121.223 0.129 0.000 1.978 30 L HA -0.262 4.079 4.340 0.001 0.000 0.218 30 L C 2.372 179.369 176.870 0.212 0.000 1.075 30 L CA 2.173 57.084 54.840 0.119 0.000 0.767 30 L CB -1.306 40.776 42.059 0.038 0.000 0.890 30 L HN 0.283 nan 8.230 nan 0.000 0.434 31 Q N -1.232 118.675 119.800 0.179 0.000 2.084 31 Q HA -0.233 4.107 4.340 0.001 0.000 0.202 31 Q C 2.245 178.360 176.000 0.191 0.000 0.978 31 Q CA 2.031 57.932 55.803 0.165 0.000 0.844 31 Q CB -0.837 27.981 28.738 0.133 0.000 0.898 31 Q HN 0.608 nan 8.270 nan 0.000 0.426 32 F N 0.602 120.627 119.950 0.125 0.000 2.134 32 F HA -0.186 4.341 4.527 0.001 0.000 0.299 32 F C 2.063 177.940 175.800 0.129 0.000 1.097 32 F CA 0.862 58.921 58.000 0.098 0.000 1.264 32 F CB -0.451 38.601 39.000 0.087 0.000 1.001 32 F HN 0.049 nan 8.300 nan 0.000 0.479 33 F N 1.451 121.402 119.950 0.001 0.000 2.069 33 F HA -0.218 4.309 4.527 0.001 0.000 0.298 33 F C 2.314 178.075 175.800 -0.066 0.000 1.113 33 F CA 2.206 60.206 58.000 0.000 0.000 1.214 33 F CB -0.492 38.589 39.000 0.135 0.000 0.978 33 F HN -0.147 nan 8.300 nan 0.000 0.474 34 K N -0.295 120.235 120.400 0.216 0.000 2.057 34 K HA -0.227 4.094 4.320 0.001 0.000 0.207 34 K C 1.839 178.352 176.600 -0.145 0.000 1.049 34 K CA 1.697 58.021 56.287 0.062 0.000 0.931 34 K CB -0.502 32.073 32.500 0.125 0.000 0.714 34 K HN 0.290 nan 8.250 nan 0.000 0.440 35 D N 0.653 120.960 120.400 -0.155 0.000 2.097 35 D HA -0.134 4.507 4.640 0.001 0.000 0.195 35 D C 1.764 177.865 176.300 -0.332 0.000 0.989 35 D CA 1.503 55.382 54.000 -0.202 0.000 0.827 35 D CB -0.010 40.698 40.800 -0.153 0.000 0.966 35 D HN 0.184 nan 8.370 nan 0.000 0.456 36 A N 0.393 122.900 122.820 -0.521 0.000 1.902 36 A HA -0.106 4.214 4.320 0.001 0.000 0.217 36 A C 2.261 179.550 177.584 -0.491 0.000 1.181 36 A CA 1.106 52.819 52.037 -0.539 0.000 0.623 36 A CB -0.600 18.007 19.000 -0.656 0.000 0.818 36 A HN 0.302 nan 8.150 nan 0.000 0.443 37 I N 0.074 120.306 120.570 -0.563 0.000 2.226 37 I HA -0.219 3.951 4.170 0.001 0.000 0.245 37 I C 2.925 178.690 176.117 -0.587 0.000 1.100 37 I CA 1.392 62.329 61.300 -0.604 0.000 1.374 37 I CB -1.642 35.970 38.000 -0.647 0.000 1.057 37 I HN 0.361 nan 8.210 nan 0.000 0.413 38 A N 0.865 123.364 122.820 -0.535 0.000 1.902 38 A HA -0.095 4.226 4.320 0.001 0.000 0.217 38 A C 2.461 179.894 177.584 -0.250 0.000 1.181 38 A CA 1.846 53.632 52.037 -0.419 0.000 0.623 38 A CB -1.298 17.575 19.000 -0.212 0.000 0.818 38 A HN 0.433 nan 8.150 nan 0.000 0.443 39 G N -1.649 107.014 108.800 -0.228 0.000 2.484 39 G HA2 0.239 4.199 3.960 0.001 0.000 0.218 39 G HA3 0.239 4.199 3.960 0.001 0.000 0.218 39 G C 0.931 175.746 174.900 -0.143 0.000 1.130 39 G CA 1.132 46.141 45.100 -0.153 0.000 0.784 39 G HN 1.088 nan 8.290 nan 0.000 0.543 40 A N 0.262 122.959 122.820 -0.206 0.000 2.630 40 A HA 0.480 4.800 4.320 0.001 0.000 0.287 40 A C 2.010 179.437 177.584 -0.261 0.000 1.040 40 A CA 1.018 52.960 52.037 -0.160 0.000 0.971 40 A CB -0.273 18.683 19.000 -0.074 0.000 1.241 40 A HN 0.473 nan 8.150 nan 0.000 0.558 41 S N 0.827 116.350 115.700 -0.296 0.000 2.380 41 S HA -0.271 4.200 4.470 0.001 0.000 0.229 41 S C 1.215 175.649 174.600 -0.277 0.000 1.043 41 S CA 1.838 59.882 58.200 -0.261 0.000 1.038 41 S CB -0.525 62.578 63.200 -0.161 0.000 0.872 41 S HN 0.467 nan 8.310 nan 0.000 0.456 42 D N 0.799 120.935 120.400 -0.440 0.000 2.265 42 D HA -0.075 4.565 4.640 0.001 0.000 0.208 42 D C 0.811 176.832 176.300 -0.465 0.000 0.977 42 D CA 1.108 54.796 54.000 -0.521 0.000 0.871 42 D CB -0.299 40.050 40.800 -0.753 0.000 0.925 42 D HN 0.681 nan 8.370 nan 0.000 0.485 43 Y N -0.330 119.922 120.300 -0.080 0.000 2.507 43 Y HA 0.360 4.911 4.550 0.001 0.000 0.254 43 Y C 0.605 176.449 175.900 -0.093 0.000 1.171 43 Y CA -0.489 57.566 58.100 -0.076 0.000 1.238 43 Y CB 0.101 38.516 38.460 -0.076 0.000 1.148 43 Y HN -0.171 nan 8.280 nan 0.000 0.525 44 I N 0.802 121.344 120.570 -0.046 0.000 2.389 44 I HA 0.231 4.401 4.170 0.001 0.000 0.288 44 I C -0.004 176.067 176.117 -0.076 0.000 0.999 44 I CA -0.252 60.996 61.300 -0.088 0.000 1.129 44 I CB 1.849 39.725 38.000 -0.208 0.000 1.288 44 I HN 0.067 nan 8.210 nan 0.000 0.444 45 D N 5.095 125.488 120.400 -0.011 0.000 2.379 45 D HA 0.191 4.832 4.640 0.001 0.000 0.218 45 D C -0.133 176.036 176.300 -0.219 0.000 1.006 45 D CA 1.127 55.091 54.000 -0.060 0.000 0.893 45 D CB 0.790 41.649 40.800 0.099 0.000 1.019 45 D HN 0.234 nan 8.370 nan 0.000 0.503 46 F N 0.108 120.008 119.950 -0.084 0.000 2.599 46 F HA 0.428 4.955 4.527 0.001 0.000 0.311 46 F C -0.539 175.202 175.800 -0.099 0.000 1.076 46 F CA -1.073 56.891 58.000 -0.059 0.000 0.937 46 F CB 2.631 41.641 39.000 0.015 0.000 1.282 46 F HN -0.444 nan 8.300 nan 0.000 0.460 47 V N 2.281 122.225 119.914 0.049 0.000 2.525 47 V HA 0.337 4.458 4.120 0.001 0.000 0.299 47 V C -0.729 175.086 176.094 -0.465 0.000 1.034 47 V CA -1.044 61.166 62.300 -0.150 0.000 0.863 47 V CB 1.905 33.640 31.823 -0.146 0.000 0.999 47 V HN 0.638 nan 8.190 nan 0.000 0.423 48 K N 4.420 124.498 120.400 -0.538 0.000 2.211 48 K HA 0.511 4.832 4.320 0.001 0.000 0.275 48 K C -1.178 175.097 176.600 -0.542 0.000 1.024 48 K CA -0.537 55.206 56.287 -0.905 0.000 0.887 48 K CB 0.690 32.669 32.500 -0.868 0.000 1.084 48 K HN 0.427 nan 8.250 nan 0.000 0.463 49 F N 2.942 122.764 119.950 -0.214 0.000 2.439 49 F HA 0.209 4.737 4.527 0.001 0.000 0.356 49 F C 1.359 177.032 175.800 -0.212 0.000 1.161 49 F CA -0.271 57.659 58.000 -0.117 0.000 1.151 49 F CB 0.488 39.524 39.000 0.060 0.000 1.222 49 F HN 0.663 nan 8.300 nan 0.000 0.558 50 G N 3.740 112.356 108.800 -0.306 0.000 2.257 50 G HA2 -0.003 3.957 3.960 0.001 0.000 0.235 50 G HA3 -0.003 3.957 3.960 0.001 0.000 0.235 50 G C 0.576 175.052 174.900 -0.706 0.000 1.225 50 G CA 0.008 44.727 45.100 -0.635 0.000 0.878 50 G HN 0.995 nan 8.290 nan 0.000 0.505 51 W N 0.697 122.072 121.300 0.124 0.000 1.824 51 W HA -0.346 4.315 4.660 0.001 0.000 0.280 51 W C 1.529 178.122 176.519 0.123 0.000 1.064 51 W CA 1.659 59.071 57.345 0.112 0.000 1.007 51 W CB -1.328 28.168 29.460 0.060 0.000 0.879 51 W HN 0.967 nan 8.180 nan 0.000 0.556 52 G N 0.032 108.987 108.800 0.258 0.000 3.371 52 G HA2 0.232 4.192 3.960 0.001 0.000 0.248 52 G HA3 0.232 4.192 3.960 0.001 0.000 0.248 52 G C 1.081 175.949 174.900 -0.054 0.000 1.161 52 G CA 0.733 45.890 45.100 0.095 0.000 0.796 52 G HN 0.876 nan 8.290 nan 0.000 0.539 53 T N -0.668 113.713 114.554 -0.289 0.000 2.803 53 T HA -0.229 4.121 4.350 0.001 0.000 0.269 53 T C 2.645 177.235 174.700 -0.183 0.000 1.052 53 T CA 1.920 63.855 62.100 -0.274 0.000 1.136 53 T CB -0.519 68.059 68.868 -0.484 0.000 0.864 53 T HN 0.373 nan 8.240 nan 0.000 0.467 54 S N 2.332 117.942 115.700 -0.150 0.000 2.400 54 S HA -0.036 4.434 4.470 0.001 0.000 0.232 54 S C 2.061 176.559 174.600 -0.170 0.000 1.025 54 S CA 1.095 59.168 58.200 -0.213 0.000 0.993 54 S CB -1.069 62.026 63.200 -0.176 0.000 0.808 54 S HN 0.568 nan 8.310 nan 0.000 0.478 55 L N 0.320 121.477 121.223 -0.111 0.000 2.191 55 L HA 0.080 4.420 4.340 0.001 0.000 0.212 55 L C 1.880 178.718 176.870 -0.053 0.000 1.103 55 L CA 1.005 55.806 54.840 -0.064 0.000 0.769 55 L CB -0.483 41.529 42.059 -0.079 0.000 0.908 55 L HN 0.354 nan 8.230 nan 0.000 0.438 56 L N -1.274 119.906 121.223 -0.072 0.000 2.667 56 L HA 0.127 4.468 4.340 0.001 0.000 0.232 56 L C 0.226 177.047 176.870 -0.083 0.000 1.138 56 L CA -0.145 54.660 54.840 -0.060 0.000 0.921 56 L CB -0.134 41.899 42.059 -0.043 0.000 1.180 56 L HN -0.004 nan 8.230 nan 0.000 0.487 57 T N 0.717 115.195 114.554 -0.126 0.000 2.762 57 T HA 0.157 4.508 4.350 0.001 0.000 0.303 57 T C 1.108 175.727 174.700 -0.136 0.000 0.977 57 T CA -0.512 61.490 62.100 -0.163 0.000 0.961 57 T CB 1.126 69.828 68.868 -0.277 0.000 0.944 57 T HN 0.001 nan 8.240 nan 0.000 0.481 58 K N 1.765 122.111 120.400 -0.091 0.000 2.283 58 K HA -0.011 4.309 4.320 0.001 0.000 0.202 58 K C 0.587 177.146 176.600 -0.068 0.000 1.048 58 K CA 0.868 57.121 56.287 -0.058 0.000 0.948 58 K CB 0.218 32.697 32.500 -0.035 0.000 0.742 58 K HN 0.530 nan 8.250 nan 0.000 0.458 59 D N 0.656 120.989 120.400 -0.111 0.000 2.615 59 D HA 0.011 4.651 4.640 0.001 0.000 0.236 59 D C 1.345 177.519 176.300 -0.211 0.000 1.233 59 D CA -0.160 53.767 54.000 -0.121 0.000 0.829 59 D CB 0.261 40.998 40.800 -0.106 0.000 1.024 59 D HN -0.062 nan 8.370 nan 0.000 0.490 60 L N 1.418 122.485 121.223 -0.261 0.000 2.013 60 L HA -0.184 4.157 4.340 0.001 0.000 0.212 60 L C 2.199 178.867 176.870 -0.337 0.000 1.073 60 L CA 1.884 56.456 54.840 -0.448 0.000 0.753 60 L CB -0.251 41.471 42.059 -0.562 0.000 0.890 60 L HN -0.016 nan 8.230 nan 0.000 0.432 61 E N 0.001 120.133 120.200 -0.113 0.000 2.070 61 E HA -0.285 4.066 4.350 0.001 0.000 0.197 61 E C 1.957 178.514 176.600 -0.071 0.000 1.004 61 E CA 1.986 58.378 56.400 -0.012 0.000 0.805 61 E CB 0.002 29.749 29.700 0.079 0.000 0.744 61 E HN 0.647 nan 8.360 nan 0.000 0.451 62 E N 0.515 120.667 120.200 -0.079 0.000 2.106 62 E HA -0.093 4.257 4.350 0.001 0.000 0.192 62 E C 2.197 178.755 176.600 -0.070 0.000 0.984 62 E CA 1.063 57.432 56.400 -0.053 0.000 0.806 62 E CB -0.045 29.634 29.700 -0.036 0.000 0.750 62 E HN 0.218 nan 8.360 nan 0.000 0.458 63 K N 0.316 120.589 120.400 -0.210 0.000 2.026 63 K HA -0.095 4.225 4.320 0.001 0.000 0.208 63 K C 2.153 178.742 176.600 -0.018 0.000 1.048 63 K CA 1.206 57.306 56.287 -0.310 0.000 0.929 63 K CB -0.227 31.834 32.500 -0.730 0.000 0.713 63 K HN 0.138 nan 8.250 nan 0.000 0.439 64 I N 0.626 121.104 120.570 -0.154 0.000 2.226 64 I HA -0.292 3.878 4.170 0.001 0.000 0.245 64 I C 2.669 178.744 176.117 -0.071 0.000 1.100 64 I CA 0.977 62.124 61.300 -0.254 0.000 1.374 64 I CB -0.300 37.373 38.000 -0.545 0.000 1.057 64 I HN 0.176 nan 8.210 nan 0.000 0.413 65 S N 0.131 115.817 115.700 -0.024 0.000 2.368 65 S HA -0.195 4.276 4.470 0.001 0.000 0.225 65 S C 2.059 176.714 174.600 0.091 0.000 1.030 65 S CA 2.249 60.466 58.200 0.029 0.000 0.999 65 S CB -0.312 62.900 63.200 0.020 0.000 0.844 65 S HN 0.424 nan 8.310 nan 0.000 0.459 66 T N 2.702 117.347 114.554 0.152 0.000 2.788 66 T HA 0.041 4.391 4.350 0.001 0.000 0.268 66 T C 1.701 176.587 174.700 0.309 0.000 1.044 66 T CA 1.330 63.586 62.100 0.260 0.000 1.139 66 T CB -0.308 68.762 68.868 0.336 0.000 0.867 66 T HN 0.319 nan 8.240 nan 0.000 0.454 67 L N 0.401 121.781 121.223 0.261 0.000 2.027 67 L HA -0.069 4.271 4.340 0.001 0.000 0.206 67 L C 2.665 179.634 176.870 0.165 0.000 1.074 67 L CA 1.410 56.378 54.840 0.213 0.000 0.745 67 L CB -0.466 41.733 42.059 0.233 0.000 0.898 67 L HN 0.205 nan 8.230 nan 0.000 0.433 68 K N 0.059 120.547 120.400 0.148 0.000 2.063 68 K HA -0.255 4.066 4.320 0.001 0.000 0.208 68 K C 1.991 178.617 176.600 0.044 0.000 1.048 68 K CA 1.584 57.937 56.287 0.111 0.000 0.928 68 K CB -0.178 32.390 32.500 0.113 0.000 0.713 68 K HN 0.307 nan 8.250 nan 0.000 0.442 69 E N 0.421 120.637 120.200 0.027 0.000 2.204 69 E HA -0.187 4.163 4.350 0.001 0.000 0.195 69 E C 0.848 177.296 176.600 -0.254 0.000 0.990 69 E CA 0.919 57.259 56.400 -0.099 0.000 0.821 69 E CB 0.185 29.824 29.700 -0.102 0.000 0.750 69 E HN 0.419 nan 8.360 nan 0.000 0.477 70 H N 0.398 119.455 119.070 -0.020 0.000 2.487 70 H HA 0.084 4.640 4.556 0.001 0.000 0.290 70 H C -0.530 174.756 175.328 -0.070 0.000 1.081 70 H CA 0.176 56.191 56.048 -0.056 0.000 1.116 70 H CB 0.446 30.162 29.762 -0.078 0.000 1.560 70 H HN 0.179 nan 8.280 nan 0.000 0.548 71 D N 1.143 121.548 120.400 0.009 0.000 2.737 71 D HA -0.182 4.458 4.640 0.001 0.000 0.238 71 D C -0.128 176.139 176.300 -0.055 0.000 1.157 71 D CA 0.713 54.698 54.000 -0.026 0.000 0.694 71 D CB -1.464 39.308 40.800 -0.047 0.000 1.021 71 D HN 0.483 nan 8.370 nan 0.000 0.420 72 I N 0.252 120.804 120.570 -0.031 0.000 2.498 72 I HA 0.149 4.319 4.170 0.001 0.000 0.290 72 I C 0.733 176.809 176.117 -0.069 0.000 1.032 72 I CA -0.546 60.699 61.300 -0.092 0.000 1.073 72 I CB 2.145 40.112 38.000 -0.055 0.000 1.251 72 I HN -0.242 nan 8.210 nan 0.000 0.426 73 T N 5.863 120.236 114.554 -0.302 0.000 2.904 73 T HA 0.559 4.909 4.350 0.001 0.000 0.290 73 T C -0.529 174.166 174.700 -0.008 0.000 1.018 73 T CA -0.108 61.820 62.100 -0.288 0.000 1.075 73 T CB 0.698 69.049 68.868 -0.862 0.000 0.986 73 T HN 0.408 nan 8.240 nan 0.000 0.523 74 F N 0.622 120.596 119.950 0.040 0.000 2.629 74 F HA 0.874 5.401 4.527 0.001 0.000 0.316 74 F C -1.266 174.628 175.800 0.158 0.000 1.081 74 F CA -2.046 55.958 58.000 0.007 0.000 0.954 74 F CB 1.341 40.305 39.000 -0.060 0.000 1.337 74 F HN 0.646 nan 8.300 nan 0.000 0.474 75 F N -0.962 118.933 119.950 -0.093 0.000 2.741 75 F HA 0.753 5.281 4.527 0.001 0.000 0.311 75 F C -2.388 173.350 175.800 -0.104 0.000 1.149 75 F CA -1.868 55.998 58.000 -0.224 0.000 0.930 75 F CB 0.946 39.891 39.000 -0.092 0.000 1.312 75 F HN 0.430 nan 8.300 nan 0.000 0.450 76 F N 1.589 121.793 119.950 0.424 0.000 2.397 76 F HA 0.680 5.207 4.527 0.001 0.000 0.331 76 F C 1.165 177.158 175.800 0.321 0.000 1.090 76 F CA -0.854 57.352 58.000 0.343 0.000 1.065 76 F CB 1.179 40.444 39.000 0.443 0.000 1.184 76 F HN 0.850 nan 8.300 nan 0.000 0.499 77 G N 0.593 109.629 108.800 0.393 0.000 2.474 77 G HA2 0.282 4.242 3.960 0.001 0.000 0.233 77 G HA3 0.282 4.242 3.960 0.001 0.000 0.233 77 G C 1.050 176.177 174.900 0.378 0.000 1.278 77 G CA -0.135 45.170 45.100 0.342 0.000 0.861 77 G HN 1.004 nan 8.290 nan 0.000 0.567 78 G N 0.255 109.241 108.800 0.310 0.000 2.470 78 G HA2 -0.148 3.813 3.960 0.001 0.000 0.220 78 G HA3 -0.148 3.813 3.960 0.001 0.000 0.220 78 G C 1.639 176.668 174.900 0.215 0.000 1.121 78 G CA 1.408 46.648 45.100 0.233 0.000 0.766 78 G HN 0.619 nan 8.290 nan 0.000 0.553 79 T N 0.855 115.538 114.554 0.214 0.000 2.915 79 T HA -0.080 4.270 4.350 0.001 0.000 0.269 79 T C 2.175 176.943 174.700 0.113 0.000 1.071 79 T CA 0.878 63.068 62.100 0.149 0.000 1.132 79 T CB -0.070 68.915 68.868 0.195 0.000 0.878 79 T HN 0.174 nan 8.240 nan 0.000 0.479 80 L N 0.921 122.261 121.223 0.194 0.000 2.056 80 L HA 0.092 4.432 4.340 0.001 0.000 0.207 80 L C 1.982 178.895 176.870 0.071 0.000 1.078 80 L CA 1.531 56.489 54.840 0.195 0.000 0.749 80 L CB -0.855 41.404 42.059 0.333 0.000 0.901 80 L HN 0.281 nan 8.230 nan 0.000 0.433 81 F N 0.782 120.530 119.950 -0.337 0.000 2.095 81 F HA -0.229 4.298 4.527 0.001 0.000 0.298 81 F C 2.249 177.744 175.800 -0.509 0.000 1.104 81 F CA 2.155 59.532 58.000 -1.039 0.000 1.232 81 F CB -0.507 37.895 39.000 -0.998 0.000 0.987 81 F HN 0.239 nan 8.300 nan 0.000 0.475 82 E N -0.007 119.875 120.200 -0.529 0.000 2.110 82 E HA -0.259 4.092 4.350 0.001 0.000 0.193 82 E C 2.063 178.428 176.600 -0.391 0.000 0.988 82 E CA 1.297 57.372 56.400 -0.542 0.000 0.804 82 E CB -0.220 29.356 29.700 -0.207 0.000 0.745 82 E HN 0.222 nan 8.360 nan 0.000 0.458 83 K N 0.580 120.827 120.400 -0.256 0.000 2.026 83 K HA -0.168 4.153 4.320 0.001 0.000 0.208 83 K C 1.698 178.110 176.600 -0.313 0.000 1.048 83 K CA 1.431 57.569 56.287 -0.247 0.000 0.929 83 K CB -0.436 31.928 32.500 -0.227 0.000 0.713 83 K HN 0.159 nan 8.250 nan 0.000 0.439 84 Y N -0.379 119.757 120.300 -0.274 0.000 2.242 84 Y HA -0.152 4.399 4.550 0.001 0.000 0.291 84 Y C 2.128 177.879 175.900 -0.248 0.000 1.137 84 Y CA 1.101 59.082 58.100 -0.199 0.000 1.181 84 Y CB -0.176 38.225 38.460 -0.097 0.000 0.989 84 Y HN -0.154 nan 8.280 nan 0.000 0.527 85 V N -0.337 119.377 119.914 -0.333 0.000 2.343 85 V HA -0.300 3.821 4.120 0.001 0.000 0.247 85 V C 2.385 178.359 176.094 -0.201 0.000 1.051 85 V CA 2.042 64.125 62.300 -0.363 0.000 1.036 85 V CB -1.073 30.299 31.823 -0.752 0.000 0.654 85 V HN 0.578 nan 8.190 nan 0.000 0.451 86 S N -0.147 115.423 115.700 -0.217 0.000 2.440 86 S HA -0.256 4.215 4.470 0.001 0.000 0.238 86 S C 1.602 176.142 174.600 -0.101 0.000 1.010 86 S CA 1.481 59.596 58.200 -0.143 0.000 0.972 86 S CB -0.363 62.749 63.200 -0.148 0.000 0.774 86 S HN 0.745 nan 8.310 nan 0.000 0.501 87 Q N 0.345 120.083 119.800 -0.103 0.000 2.172 87 Q HA 0.312 4.653 4.340 0.001 0.000 0.217 87 Q C -0.675 175.317 176.000 -0.013 0.000 0.832 87 Q CA -0.308 55.455 55.803 -0.067 0.000 1.010 87 Q CB 0.210 28.884 28.738 -0.106 0.000 1.133 87 Q HN 0.508 nan 8.270 nan 0.000 0.489 88 K N 0.768 121.169 120.400 0.002 0.000 3.077 88 K HA -0.214 4.106 4.320 0.001 0.000 0.264 88 K C -0.391 176.266 176.600 0.095 0.000 1.008 88 K CA 0.760 57.077 56.287 0.050 0.000 0.740 88 K CB -0.907 31.619 32.500 0.043 0.000 1.273 88 K HN 0.177 nan 8.250 nan 0.000 0.477 89 K N 0.339 120.821 120.400 0.136 0.000 2.934 89 K HA 0.123 4.443 4.320 0.001 0.000 0.210 89 K C 1.121 177.905 176.600 0.306 0.000 1.122 89 K CA -0.229 56.196 56.287 0.229 0.000 1.033 89 K CB 0.944 33.618 32.500 0.290 0.000 0.779 89 K HN -0.063 nan 8.250 nan 0.000 0.459 90 V N 0.904 120.976 119.914 0.264 0.000 2.453 90 V HA -0.320 3.801 4.120 0.001 0.000 0.252 90 V C 1.729 178.096 176.094 0.455 0.000 1.068 90 V CA 1.697 64.216 62.300 0.365 0.000 1.070 90 V CB -0.399 31.668 31.823 0.407 0.000 0.664 90 V HN 0.499 nan 8.190 nan 0.000 0.461 91 N N 0.018 118.921 118.700 0.338 0.000 2.244 91 N HA -0.140 4.600 4.740 0.001 0.000 0.183 91 N C 1.831 177.495 175.510 0.256 0.000 1.016 91 N CA 1.183 54.424 53.050 0.317 0.000 0.866 91 N CB -0.165 38.447 38.487 0.209 0.000 0.980 91 N HN 0.624 nan 8.380 nan 0.000 0.430 92 E N -0.101 120.215 120.200 0.195 0.000 2.072 92 E HA -0.133 4.217 4.350 0.001 0.000 0.191 92 E C 1.588 178.145 176.600 -0.071 0.000 0.985 92 E CA 0.479 56.929 56.400 0.083 0.000 0.801 92 E CB -0.191 29.596 29.700 0.145 0.000 0.750 92 E HN 0.268 nan 8.360 nan 0.000 0.452 93 F N 1.517 121.259 119.950 -0.346 0.000 2.095 93 F HA -0.245 4.282 4.527 0.001 0.000 0.298 93 F C 2.241 178.127 175.800 0.145 0.000 1.104 93 F CA 2.105 59.867 58.000 -0.396 0.000 1.232 93 F CB -0.495 38.376 39.000 -0.215 0.000 0.987 93 F HN 0.085 nan 8.300 nan 0.000 0.475 94 H N -0.040 119.149 119.070 0.197 0.000 2.290 94 H HA -0.141 4.416 4.556 0.001 0.000 0.298 94 H C 2.460 177.904 175.328 0.192 0.000 1.087 94 H CA 1.527 57.753 56.048 0.296 0.000 1.291 94 H CB -0.081 29.981 29.762 0.500 0.000 1.369 94 H HN 0.196 nan 8.280 nan 0.000 0.492 95 R N -0.617 119.993 120.500 0.183 0.000 2.152 95 R HA -0.167 4.173 4.340 0.001 0.000 0.232 95 R C 2.105 178.496 176.300 0.153 0.000 1.117 95 R CA 1.285 57.436 56.100 0.085 0.000 0.981 95 R CB -0.285 30.040 30.300 0.041 0.000 0.870 95 R HN 0.455 nan 8.270 nan 0.000 0.451 96 Y N 0.384 120.674 120.300 -0.017 0.000 2.184 96 Y HA -0.241 4.309 4.550 0.001 0.000 0.290 96 Y C 2.307 178.341 175.900 0.223 0.000 1.129 96 Y CA 1.181 59.298 58.100 0.028 0.000 1.144 96 Y CB -0.318 38.048 38.460 -0.157 0.000 0.995 96 Y HN -0.013 nan 8.280 nan 0.000 0.513 97 C N -0.459 118.932 119.300 0.152 0.000 2.440 97 C HA -0.135 4.326 4.460 0.001 0.000 0.278 97 C C 2.618 177.815 174.990 0.346 0.000 1.295 97 C CA 1.735 60.876 59.018 0.205 0.000 1.738 97 C CB -1.316 26.239 27.740 -0.308 0.000 1.987 97 C HN 0.616 nan 8.230 nan 0.000 0.492 98 T N -0.239 114.547 114.554 0.387 0.000 2.812 98 T HA -0.163 4.188 4.350 0.001 0.000 0.264 98 T C 1.581 176.381 174.700 0.167 0.000 1.042 98 T CA 1.458 63.767 62.100 0.348 0.000 1.140 98 T CB -0.449 68.579 68.868 0.268 0.000 0.870 98 T HN 0.639 nan 8.240 nan 0.000 0.445 99 Y N 1.304 121.586 120.300 -0.030 0.000 2.128 99 Y HA -0.141 4.410 4.550 0.001 0.000 0.284 99 Y C 1.450 177.169 175.900 -0.301 0.000 1.154 99 Y CA 1.197 59.155 58.100 -0.237 0.000 1.149 99 Y CB -0.565 37.623 38.460 -0.453 0.000 0.976 99 Y HN 0.184 nan 8.280 nan 0.000 0.505 100 F N 0.672 120.602 119.950 -0.033 0.000 2.802 100 F HA 0.224 4.751 4.527 0.001 0.000 0.300 100 F C 1.809 177.692 175.800 0.138 0.000 1.168 100 F CA 0.773 58.751 58.000 -0.036 0.000 1.433 100 F CB -0.503 38.593 39.000 0.161 0.000 1.115 100 F HN 0.212 nan 8.300 nan 0.000 0.582 101 G N 0.245 109.176 108.800 0.218 0.000 2.246 101 G HA2 -0.306 3.655 3.960 0.001 0.000 0.273 101 G HA3 -0.306 3.655 3.960 0.001 0.000 0.273 101 G C 0.120 175.213 174.900 0.321 0.000 1.055 101 G CA -0.187 45.058 45.100 0.241 0.000 0.851 101 G HN 0.320 nan 8.290 nan 0.000 0.500 102 C N -0.428 119.065 119.300 0.323 0.000 2.653 102 C HA 0.383 4.843 4.460 0.001 0.000 0.421 102 C C 1.823 176.914 174.990 0.170 0.000 1.334 102 C CA 0.602 59.653 59.018 0.055 0.000 1.885 102 C CB 1.085 28.841 27.740 0.028 0.000 2.645 102 C HN 0.754 nan 8.230 nan 0.000 0.601 103 E N 0.498 120.694 120.200 -0.007 0.000 2.244 103 E HA 0.103 4.454 4.350 0.001 0.000 0.196 103 E C -0.412 176.204 176.600 0.026 0.000 0.939 103 E CA 0.413 56.846 56.400 0.054 0.000 0.884 103 E CB 0.299 30.016 29.700 0.027 0.000 0.850 103 E HN 0.789 nan 8.360 nan 0.000 0.481 104 Y N 0.286 120.553 120.300 -0.055 0.000 2.549 104 Y HA 0.488 5.038 4.550 0.001 0.000 0.339 104 Y C 0.083 175.878 175.900 -0.175 0.000 1.053 104 Y CA -1.025 57.030 58.100 -0.076 0.000 1.105 104 Y CB 1.768 40.186 38.460 -0.070 0.000 1.258 104 Y HN 0.001 nan 8.280 nan 0.000 0.478 105 I N -1.559 118.967 120.570 -0.073 0.000 2.918 105 I HA 0.565 4.735 4.170 0.001 0.000 0.301 105 I C -1.574 174.447 176.117 -0.160 0.000 1.312 105 I CA -1.037 60.185 61.300 -0.131 0.000 1.007 105 I CB 2.531 40.282 38.000 -0.413 0.000 1.281 105 I HN 0.570 nan 8.210 nan 0.000 0.440 106 E N 4.596 124.791 120.200 -0.008 0.000 2.179 106 E HA 0.663 5.014 4.350 0.001 0.000 0.275 106 E C -1.623 174.854 176.600 -0.205 0.000 0.945 106 E CA -0.831 55.515 56.400 -0.089 0.000 0.792 106 E CB 2.066 31.856 29.700 0.150 0.000 1.125 106 E HN 0.652 nan 8.360 nan 0.000 0.397 107 I N 3.606 123.982 120.570 -0.324 0.000 2.436 107 I HA 0.286 4.457 4.170 0.001 0.000 0.289 107 I C -0.492 175.488 176.117 -0.228 0.000 1.010 107 I CA -0.348 60.609 61.300 -0.571 0.000 1.098 107 I CB 1.794 39.398 38.000 -0.661 0.000 1.266 107 I HN 0.557 nan 8.210 nan 0.000 0.434 108 S N 3.634 119.302 115.700 -0.053 0.000 2.671 108 S HA 0.540 5.011 4.470 0.001 0.000 0.277 108 S C -0.703 173.947 174.600 0.084 0.000 1.165 108 S CA -0.814 57.394 58.200 0.014 0.000 0.822 108 S CB 2.013 65.232 63.200 0.031 0.000 1.150 108 S HN 0.680 nan 8.310 nan 0.000 0.479 109 N N -0.964 117.742 118.700 0.009 0.000 2.547 109 N HA 0.208 4.949 4.740 0.001 0.000 0.285 109 N C 0.743 176.239 175.510 -0.024 0.000 1.600 109 N CA -0.019 53.028 53.050 -0.004 0.000 0.872 109 N CB 0.141 38.608 38.487 -0.033 0.000 1.412 109 N HN 0.781 nan 8.380 nan 0.000 0.489 110 G N -0.287 108.511 108.800 -0.003 0.000 2.572 110 G HA2 -0.062 3.899 3.960 0.001 0.000 0.216 110 G HA3 -0.062 3.899 3.960 0.001 0.000 0.216 110 G C 0.725 175.629 174.900 0.008 0.000 1.133 110 G CA 1.105 46.210 45.100 0.008 0.000 0.791 110 G HN 0.393 nan 8.290 nan 0.000 0.538 111 T N -0.337 114.213 114.554 -0.006 0.000 3.221 111 T HA 0.190 4.540 4.350 0.001 0.000 0.250 111 T C 0.290 174.972 174.700 -0.030 0.000 0.988 111 T CA -0.465 61.624 62.100 -0.018 0.000 1.163 111 T CB -0.022 68.830 68.868 -0.026 0.000 1.098 111 T HN 0.030 nan 8.240 nan 0.000 0.422 112 L N 5.739 126.934 121.223 -0.047 0.000 2.477 112 L HA 0.302 4.642 4.340 0.001 0.000 0.272 112 L C -1.783 175.065 176.870 -0.036 0.000 1.157 112 L CA -1.899 52.906 54.840 -0.059 0.000 0.889 112 L CB -0.125 41.871 42.059 -0.104 0.000 1.158 112 L HN 0.057 nan 8.230 nan 0.000 0.473 116 N N 0.491 119.032 118.700 -0.264 0.000 2.223 116 N HA -0.043 4.698 4.740 0.001 0.000 0.185 116 N C 1.628 177.082 175.510 -0.093 0.000 1.016 116 N CA 1.668 54.532 53.050 -0.310 0.000 0.863 116 N CB -0.211 37.861 38.487 -0.693 0.000 0.983 116 N HN 0.625 nan 8.380 nan 0.000 0.429 117 K N 0.283 120.663 120.400 -0.033 0.000 2.032 117 K HA -0.148 4.172 4.320 0.001 0.000 0.209 117 K C 1.771 178.383 176.600 0.020 0.000 1.048 117 K CA 1.514 57.810 56.287 0.014 0.000 0.927 117 K CB -0.124 32.394 32.500 0.029 0.000 0.712 117 K HN 0.393 nan 8.250 nan 0.000 0.441 118 E N 0.802 121.021 120.200 0.033 0.000 2.106 118 E HA -0.179 4.171 4.350 0.001 0.000 0.192 118 E C 2.030 178.736 176.600 0.177 0.000 0.984 118 E CA 0.863 57.306 56.400 0.071 0.000 0.806 118 E CB 0.031 29.793 29.700 0.104 0.000 0.750 118 E HN 0.208 nan 8.360 nan 0.000 0.458 119 K N 0.909 121.408 120.400 0.165 0.000 2.057 119 K HA -0.130 4.191 4.320 0.001 0.000 0.207 119 K C 2.164 178.869 176.600 0.175 0.000 1.049 119 K CA 1.106 57.529 56.287 0.226 0.000 0.931 119 K CB -0.091 32.446 32.500 0.062 0.000 0.714 119 K HN 0.081 nan 8.250 nan 0.000 0.440 120 A N 1.027 123.892 122.820 0.074 0.000 1.933 120 A HA -0.100 4.220 4.320 0.001 0.000 0.218 120 A C 2.271 179.886 177.584 0.051 0.000 1.175 120 A CA 1.782 53.848 52.037 0.047 0.000 0.628 120 A CB -0.631 18.383 19.000 0.023 0.000 0.814 120 A HN 0.471 nan 8.150 nan 0.000 0.444 121 A N -1.511 121.322 122.820 0.022 0.000 1.933 121 A HA -0.085 4.236 4.320 0.001 0.000 0.218 121 A C 2.055 179.608 177.584 -0.052 0.000 1.175 121 A CA 1.462 53.463 52.037 -0.060 0.000 0.628 121 A CB -0.743 18.163 19.000 -0.157 0.000 0.814 121 A HN 0.624 nan 8.150 nan 0.000 0.444 122 Y N -0.298 120.076 120.300 0.123 0.000 2.263 122 Y HA -0.073 4.477 4.550 0.001 0.000 0.292 122 Y C 2.212 178.242 175.900 0.217 0.000 1.130 122 Y CA 1.134 59.370 58.100 0.227 0.000 1.179 122 Y CB -0.203 38.474 38.460 0.361 0.000 0.998 122 Y HN 0.211 nan 8.280 nan 0.000 0.532 123 I N -0.485 120.226 120.570 0.235 0.000 2.179 123 I HA -0.367 3.804 4.170 0.001 0.000 0.242 123 I C 2.619 178.814 176.117 0.130 0.000 1.088 123 I CA 1.231 62.611 61.300 0.133 0.000 1.357 123 I CB -0.636 37.391 38.000 0.045 0.000 1.051 123 I HN 0.204 nan 8.210 nan 0.000 0.409 124 A N 0.642 123.509 122.820 0.077 0.000 1.883 124 A HA -0.254 4.067 4.320 0.001 0.000 0.217 124 A C 1.959 179.555 177.584 0.021 0.000 1.186 124 A CA 2.169 54.226 52.037 0.034 0.000 0.624 124 A CB -0.655 18.346 19.000 0.001 0.000 0.822 124 A HN 0.385 nan 8.150 nan 0.000 0.444 125 D N -0.926 119.473 120.400 -0.001 0.000 2.117 125 D HA -0.121 4.520 4.640 0.001 0.000 0.197 125 D C 1.450 177.651 176.300 -0.166 0.000 0.987 125 D CA 1.219 55.146 54.000 -0.121 0.000 0.829 125 D CB -0.371 40.291 40.800 -0.231 0.000 0.961 125 D HN 0.520 nan 8.370 nan 0.000 0.460 126 F N 1.026 121.024 119.950 0.079 0.000 2.664 126 F HA -0.024 4.504 4.527 0.001 0.000 0.296 126 F C 2.484 178.352 175.800 0.113 0.000 1.125 126 F CA 0.347 58.419 58.000 0.121 0.000 1.444 126 F CB -0.282 38.805 39.000 0.144 0.000 1.114 126 F HN -0.107 nan 8.300 nan 0.000 0.576 127 S N -0.299 115.520 115.700 0.198 0.000 2.469 127 S HA -0.199 4.272 4.470 0.001 0.000 0.238 127 S C 1.539 176.159 174.600 0.034 0.000 0.998 127 S CA 1.298 59.557 58.200 0.099 0.000 0.957 127 S CB -0.646 62.584 63.200 0.049 0.000 0.764 127 S HN 0.576 nan 8.310 nan 0.000 0.514 128 D N 0.772 121.179 120.400 0.012 0.000 2.340 128 D HA 0.039 4.680 4.640 0.001 0.000 0.220 128 D C 1.004 177.255 176.300 -0.082 0.000 1.039 128 D CA 0.277 54.257 54.000 -0.035 0.000 0.866 128 D CB -0.109 40.669 40.800 -0.036 0.000 0.913 128 D HN 0.687 nan 8.370 nan 0.000 0.523 129 E N -1.329 118.804 120.200 -0.112 0.000 2.535 129 E HA 0.209 4.559 4.350 0.001 0.000 0.216 129 E C -0.487 175.740 176.600 -0.622 0.000 0.845 129 E CA -0.080 56.103 56.400 -0.363 0.000 1.306 129 E CB 0.824 30.269 29.700 -0.424 0.000 1.291 129 E HN 0.060 nan 8.360 nan 0.000 0.635 130 F N 0.420 120.373 119.950 0.004 0.000 2.613 130 F HA 0.424 4.951 4.527 0.001 0.000 0.314 130 F C -0.624 175.085 175.800 -0.152 0.000 1.075 130 F CA -1.042 56.918 58.000 -0.067 0.000 0.945 130 F CB 1.268 40.254 39.000 -0.024 0.000 1.310 130 F HN -0.244 nan 8.300 nan 0.000 0.467 131 L N 2.962 124.115 121.223 -0.117 0.000 2.281 131 L HA 0.486 4.827 4.340 0.001 0.000 0.285 131 L C -0.708 176.047 176.870 -0.191 0.000 1.074 131 L CA -0.748 53.895 54.840 -0.330 0.000 0.817 131 L CB 0.908 42.404 42.059 -0.938 0.000 1.168 131 L HN 0.280 nan 8.230 nan 0.000 0.434 132 V N 5.576 125.442 119.914 -0.080 0.000 2.439 132 V HA 0.360 4.481 4.120 0.001 0.000 0.282 132 V C 0.189 176.228 176.094 -0.092 0.000 1.039 132 V CA -0.463 61.795 62.300 -0.070 0.000 0.913 132 V CB 1.809 33.608 31.823 -0.040 0.000 0.983 132 V HN 0.511 nan 8.190 nan 0.000 0.460 133 L N 5.128 126.250 121.223 -0.169 0.000 2.298 133 L HA 0.558 4.898 4.340 0.001 0.000 0.284 133 L C 0.373 177.109 176.870 -0.224 0.000 1.013 133 L CA -0.110 54.583 54.840 -0.245 0.000 0.824 133 L CB 1.779 43.549 42.059 -0.482 0.000 1.221 133 L HN 0.804 nan 8.230 nan 0.000 0.418 134 S N 1.708 117.300 115.700 -0.180 0.000 2.690 134 S HA 0.622 5.092 4.470 0.001 0.000 0.291 134 S C -0.651 173.857 174.600 -0.153 0.000 1.138 134 S CA -0.785 57.319 58.200 -0.159 0.000 1.013 134 S CB 2.443 65.566 63.200 -0.129 0.000 1.053 134 S HN 0.637 nan 8.310 nan 0.000 0.539 135 E N 0.663 120.784 120.200 -0.131 0.000 2.210 135 E HA 0.565 4.915 4.350 0.001 0.000 0.266 135 E C -1.747 174.751 176.600 -0.169 0.000 0.883 135 E CA -0.913 55.413 56.400 -0.122 0.000 0.761 135 E CB 1.777 31.443 29.700 -0.056 0.000 1.156 135 E HN 0.528 nan 8.360 nan 0.000 0.412 136 V N 4.124 123.899 119.914 -0.231 0.000 2.370 136 V HA 0.843 4.964 4.120 0.001 0.000 0.283 136 V C 0.455 176.259 176.094 -0.483 0.000 1.023 136 V CA 0.495 62.542 62.300 -0.421 0.000 0.857 136 V CB 0.708 32.205 31.823 -0.545 0.000 0.985 136 V HN 0.909 nan 8.190 nan 0.000 0.443 137 G N 3.449 111.956 108.800 -0.489 0.000 2.339 137 G HA2 0.293 4.254 3.960 0.001 0.000 0.381 137 G HA3 0.293 4.254 3.960 0.001 0.000 0.381 137 G C -1.000 173.909 174.900 0.016 0.000 1.400 137 G CA -0.089 44.914 45.100 -0.162 0.000 1.002 137 G HN 0.868 nan 8.290 nan 0.000 0.633 138 S N -1.283 114.521 115.700 0.173 0.000 2.568 138 S HA 0.682 5.153 4.470 0.001 0.000 0.293 138 S C 0.657 175.326 174.600 0.115 0.000 1.089 138 S CA -0.523 57.742 58.200 0.109 0.000 0.945 138 S CB 1.704 64.972 63.200 0.114 0.000 1.077 138 S HN 0.619 nan 8.310 nan 0.000 0.485 139 K N 1.762 122.202 120.400 0.067 0.000 2.551 139 K HA 0.249 4.570 4.320 0.001 0.000 0.192 139 K C -0.259 176.367 176.600 0.043 0.000 1.027 139 K CA 0.500 56.817 56.287 0.049 0.000 1.059 139 K CB -0.084 32.425 32.500 0.014 0.000 0.831 139 K HN 0.508 nan 8.250 nan 0.000 0.508 148 S N 0.712 116.497 115.700 0.141 0.000 2.502 148 S HA 0.668 5.138 4.470 0.001 0.000 0.304 148 S C 0.044 174.679 174.600 0.057 0.000 1.097 148 S CA -0.039 58.279 58.200 0.197 0.000 1.045 148 S CB 1.813 65.313 63.200 0.501 0.000 1.019 148 S HN 0.722 nan 8.310 nan 0.000 0.481 149 S N 1.924 117.650 115.700 0.044 0.000 2.792 149 S HA 0.256 4.727 4.470 0.001 0.000 0.177 149 S C 0.541 175.135 174.600 -0.011 0.000 1.171 149 S CA -0.242 57.947 58.200 -0.020 0.000 1.839 149 S CB -0.532 62.664 63.200 -0.007 0.000 0.559 149 S HN 0.602 nan 8.310 nan 0.000 0.458 150 E N 1.008 121.209 120.200 0.001 0.000 2.403 150 E HA 0.216 4.566 4.350 0.001 0.000 0.187 150 E C 1.100 177.706 176.600 0.011 0.000 1.073 150 E CA 0.071 56.490 56.400 0.031 0.000 0.888 150 E CB -0.426 29.282 29.700 0.014 0.000 1.035 150 E HN 0.624 nan 8.360 nan 0.000 0.471 151 E N -0.155 120.015 120.200 -0.049 0.000 2.333 151 E HA -0.136 4.214 4.350 0.001 0.000 0.198 151 E C 1.321 177.584 176.600 -0.561 0.000 1.007 151 E CA 0.537 56.722 56.400 -0.357 0.000 0.845 151 E CB -0.040 29.418 29.700 -0.404 0.000 0.766 151 E HN 0.426 nan 8.360 nan 0.000 0.507 152 W N 0.581 121.674 121.300 -0.345 0.000 2.317 152 W HA -0.261 4.399 4.660 0.001 0.000 0.318 152 W C 1.605 178.070 176.519 -0.089 0.000 1.227 152 W CA 1.092 58.371 57.345 -0.111 0.000 1.269 152 W CB -0.290 29.178 29.460 0.012 0.000 1.155 152 W HN 0.165 nan 8.180 nan 0.000 0.484 153 L N 0.117 121.434 121.223 0.157 0.000 2.079 153 L HA -0.247 4.094 4.340 0.001 0.000 0.210 153 L C 2.288 179.157 176.870 -0.002 0.000 1.081 153 L CA 1.490 56.378 54.840 0.080 0.000 0.752 153 L CB -0.870 41.231 42.059 0.069 0.000 0.896 153 L HN 0.024 nan 8.230 nan 0.000 0.433 154 E N -0.731 119.411 120.200 -0.097 0.000 2.072 154 E HA -0.217 4.134 4.350 0.001 0.000 0.191 154 E C 2.172 178.769 176.600 -0.006 0.000 0.985 154 E CA 1.276 57.618 56.400 -0.098 0.000 0.801 154 E CB -0.138 29.448 29.700 -0.190 0.000 0.750 154 E HN 0.434 nan 8.360 nan 0.000 0.452 155 Y N 0.675 120.962 120.300 -0.022 0.000 2.224 155 Y HA -0.148 4.403 4.550 0.001 0.000 0.289 155 Y C 2.116 177.955 175.900 -0.101 0.000 1.146 155 Y CA 0.441 58.489 58.100 -0.087 0.000 1.182 155 Y CB -0.605 37.742 38.460 -0.189 0.000 0.983 155 Y HN 0.058 nan 8.280 nan 0.000 0.524 156 I N -1.130 119.470 120.570 0.049 0.000 2.142 156 I HA -0.265 3.905 4.170 0.001 0.000 0.240 156 I C 2.214 178.335 176.117 0.007 0.000 1.078 156 I CA 1.120 62.417 61.300 -0.005 0.000 1.343 156 I CB -0.629 37.368 38.000 -0.005 0.000 1.046 156 I HN -0.010 nan 8.210 nan 0.000 0.405 157 V N 0.800 120.727 119.914 0.021 0.000 2.287 157 V HA -0.325 3.796 4.120 0.001 0.000 0.248 157 V C 2.491 178.598 176.094 0.023 0.000 1.053 157 V CA 2.253 64.564 62.300 0.019 0.000 1.027 157 V CB -0.718 31.117 31.823 0.020 0.000 0.646 157 V HN 0.501 nan 8.190 nan 0.000 0.447 158 E N 0.088 120.313 120.200 0.043 0.000 2.070 158 E HA -0.202 4.148 4.350 0.001 0.000 0.197 158 E C 0.816 177.431 176.600 0.026 0.000 1.004 158 E CA 1.368 57.797 56.400 0.049 0.000 0.805 158 E CB -0.055 29.703 29.700 0.096 0.000 0.744 158 E HN 0.643 nan 8.360 nan 0.000 0.451 162 A N 0.744 123.567 122.820 0.004 0.000 2.119 162 A HA 0.332 4.653 4.320 0.001 0.000 0.217 162 A C 1.641 179.228 177.584 0.006 0.000 1.153 162 A CA 1.693 53.734 52.037 0.007 0.000 0.692 162 A CB -0.135 18.872 19.000 0.012 0.000 0.799 162 A HN 0.462 nan 8.150 nan 0.000 0.458 163 G N -2.580 106.219 108.800 -0.002 0.000 2.151 163 G HA2 0.237 4.197 3.960 0.001 0.000 0.140 163 G HA3 0.237 4.197 3.960 0.001 0.000 0.140 163 G C 0.206 175.098 174.900 -0.013 0.000 1.020 163 G CA -0.021 45.076 45.100 -0.004 0.000 0.688 163 G HN 1.396 nan 8.290 nan 0.000 0.500 164 A N 0.301 123.107 122.820 -0.023 0.000 2.451 164 A HA 0.633 4.954 4.320 0.001 0.000 0.266 164 A C 1.294 178.854 177.584 -0.040 0.000 1.119 164 A CA 1.175 53.186 52.037 -0.042 0.000 0.786 164 A CB 0.559 19.523 19.000 -0.061 0.000 1.061 164 A HN 0.640 nan 8.150 nan 0.000 0.503 165 E N 2.585 122.763 120.200 -0.037 0.000 2.058 165 E HA -0.122 4.229 4.350 0.001 0.000 0.194 165 E C 0.263 176.849 176.600 -0.023 0.000 0.997 165 E CA 1.904 58.297 56.400 -0.011 0.000 0.801 165 E CB 0.015 29.737 29.700 0.037 0.000 0.746 165 E HN 0.680 nan 8.360 nan 0.000 0.450 166 K N -1.277 119.084 120.400 -0.065 0.000 2.536 166 K HA 0.467 4.788 4.320 0.001 0.000 0.269 166 K C -1.661 174.845 176.600 -0.157 0.000 0.965 166 K CA -0.901 55.317 56.287 -0.115 0.000 0.860 166 K CB 2.818 35.227 32.500 -0.152 0.000 1.423 166 K HN -0.201 nan 8.250 nan 0.000 0.438 167 V N 2.844 122.650 119.914 -0.180 0.000 2.417 167 V HA 0.435 4.556 4.120 0.001 0.000 0.291 167 V C -0.277 175.658 176.094 -0.265 0.000 1.024 167 V CA -0.802 61.380 62.300 -0.196 0.000 0.861 167 V CB 1.351 33.078 31.823 -0.161 0.000 0.985 167 V HN 0.574 nan 8.190 nan 0.000 0.436 168 I N 4.126 124.553 120.570 -0.238 0.000 2.331 168 I HA 0.539 4.710 4.170 0.001 0.000 0.292 168 I C 0.392 176.396 176.117 -0.189 0.000 0.998 168 I CA 0.348 61.505 61.300 -0.238 0.000 1.267 168 I CB 1.733 39.637 38.000 -0.160 0.000 1.386 168 I HN 0.693 nan 8.210 nan 0.000 0.476 169 T N 4.219 118.651 114.554 -0.203 0.000 2.778 169 T HA 0.520 4.871 4.350 0.001 0.000 0.293 169 T C -0.845 173.944 174.700 0.148 0.000 1.144 169 T CA -0.436 61.657 62.100 -0.011 0.000 1.010 169 T CB 1.686 70.578 68.868 0.041 0.000 1.325 169 T HN 0.535 nan 8.240 nan 0.000 0.515 190 I N 0.593 121.152 120.570 -0.019 0.000 3.265 190 I HA -0.021 4.150 4.170 0.001 0.000 0.282 190 I C 1.603 177.738 176.117 0.030 0.000 1.207 190 I CA 0.297 61.593 61.300 -0.007 0.000 1.449 190 I CB 0.707 38.694 38.000 -0.021 0.000 1.121 190 I HN 0.427 nan 8.210 nan 0.000 0.442 191 V N 1.361 121.310 119.914 0.058 0.000 2.660 191 V HA -0.307 3.814 4.120 0.001 0.000 0.257 191 V C 2.042 178.239 176.094 0.172 0.000 1.088 191 V CA 2.557 64.929 62.300 0.121 0.000 1.106 191 V CB -0.735 31.201 31.823 0.188 0.000 0.686 191 V HN 0.564 nan 8.190 nan 0.000 0.481 192 D N -0.203 120.275 120.400 0.129 0.000 2.084 192 D HA -0.174 4.466 4.640 0.001 0.000 0.196 192 D C 1.778 178.126 176.300 0.080 0.000 0.985 192 D CA 1.767 55.823 54.000 0.093 0.000 0.826 192 D CB -0.124 40.672 40.800 -0.007 0.000 0.978 192 D HN 0.563 nan 8.370 nan 0.000 0.456 193 D N 0.561 120.990 120.400 0.048 0.000 2.144 193 D HA -0.125 4.515 4.640 0.001 0.000 0.200 193 D C 2.238 178.569 176.300 0.052 0.000 0.978 193 D CA 0.390 54.413 54.000 0.039 0.000 0.833 193 D CB 0.004 40.816 40.800 0.019 0.000 0.961 193 D HN 0.318 nan 8.370 nan 0.000 0.470 194 I N 1.279 121.885 120.570 0.061 0.000 2.286 194 I HA -0.201 3.970 4.170 0.001 0.000 0.248 194 I C 2.577 178.744 176.117 0.083 0.000 1.115 194 I CA 0.757 62.095 61.300 0.064 0.000 1.392 194 I CB -1.013 37.027 38.000 0.066 0.000 1.065 194 I HN 0.028 nan 8.210 nan 0.000 0.418 195 I N 0.617 121.257 120.570 0.117 0.000 2.315 195 I HA -0.188 3.982 4.170 0.001 0.000 0.248 195 I C 1.316 177.490 176.117 0.096 0.000 1.117 195 I CA 0.785 62.163 61.300 0.130 0.000 1.404 195 I CB -0.292 37.827 38.000 0.199 0.000 1.071 195 I HN 0.043 nan 8.210 nan 0.000 0.419 196 S N 1.323 117.073 115.700 0.083 0.000 3.844 196 S HA 0.027 4.497 4.470 0.001 0.000 0.193 196 S C 0.750 175.379 174.600 0.049 0.000 1.255 196 S CA 0.211 58.449 58.200 0.062 0.000 1.028 196 S CB -0.684 62.546 63.200 0.051 0.000 1.436 196 S HN 0.493 nan 8.310 nan 0.000 0.442 197 S N 0.359 116.088 115.700 0.050 0.000 2.617 197 S HA 0.337 4.808 4.470 0.001 0.000 0.237 197 S C -0.122 174.500 174.600 0.036 0.000 1.142 197 S CA -0.666 57.557 58.200 0.039 0.000 1.167 197 S CB 0.121 63.345 63.200 0.039 0.000 1.068 197 S HN 0.315 nan 8.310 nan 0.000 0.470 198 D N 0.239 120.660 120.400 0.036 0.000 2.876 198 D HA -0.129 4.511 4.640 0.001 0.000 0.196 198 D C -0.265 176.056 176.300 0.034 0.000 1.014 198 D CA 0.798 54.817 54.000 0.032 0.000 1.012 198 D CB -1.193 39.623 40.800 0.025 0.000 1.080 198 D HN 0.615 nan 8.370 nan 0.000 0.438 199 I N 1.584 122.179 120.570 0.043 0.000 2.371 199 I HA 0.058 4.228 4.170 0.001 0.000 0.290 199 I C 0.842 176.988 176.117 0.048 0.000 1.028 199 I CA -0.424 60.902 61.300 0.042 0.000 1.345 199 I CB 0.988 39.019 38.000 0.050 0.000 1.407 199 I HN -0.164 nan 8.210 nan 0.000 0.501 200 D N 5.585 126.007 120.400 0.037 0.000 2.434 200 D HA -0.058 4.583 4.640 0.001 0.000 0.252 200 D C 0.785 177.117 176.300 0.054 0.000 1.185 200 D CA 0.207 54.231 54.000 0.040 0.000 0.886 200 D CB 0.895 41.712 40.800 0.027 0.000 1.148 200 D HN 0.398 nan 8.370 nan 0.000 0.483 201 I N 4.292 124.909 120.570 0.078 0.000 2.614 201 I HA -0.154 4.017 4.170 0.001 0.000 0.258 201 I C 1.513 177.691 176.117 0.103 0.000 1.189 201 I CA 1.139 62.515 61.300 0.126 0.000 1.462 201 I CB -0.253 37.836 38.000 0.148 0.000 1.092 201 I HN 0.440 nan 8.210 nan 0.000 0.442 202 N N -0.211 118.526 118.700 0.063 0.000 2.512 202 N HA -0.144 4.596 4.740 0.001 0.000 0.183 202 N C 1.562 177.075 175.510 0.005 0.000 1.073 202 N CA 0.076 53.151 53.050 0.041 0.000 0.911 202 N CB 0.003 38.512 38.487 0.037 0.000 0.964 202 N HN 0.144 nan 8.380 nan 0.000 0.447 203 R N 0.512 121.007 120.500 -0.008 0.000 2.300 203 R HA 0.211 4.551 4.340 0.001 0.000 0.199 203 R C -0.560 175.678 176.300 -0.104 0.000 0.920 203 R CA 0.259 56.335 56.100 -0.040 0.000 1.046 203 R CB 0.173 30.458 30.300 -0.025 0.000 0.984 203 R HN 0.003 nan 8.270 nan 0.000 0.493 204 L N 0.094 121.237 121.223 -0.133 0.000 2.334 204 L HA 0.512 4.852 4.340 0.001 0.000 0.272 204 L C -0.454 176.153 176.870 -0.437 0.000 1.020 204 L CA -0.586 54.055 54.840 -0.332 0.000 0.812 204 L CB 1.899 43.690 42.059 -0.447 0.000 1.264 204 L HN -0.057 nan 8.230 nan 0.000 0.439 205 I N 1.438 121.633 120.570 -0.624 0.000 2.499 205 I HA 0.378 4.549 4.170 0.001 0.000 0.288 205 I C -1.261 174.424 176.117 -0.720 0.000 1.048 205 I CA -0.343 60.658 61.300 -0.499 0.000 1.062 205 I CB 1.602 39.403 38.000 -0.332 0.000 1.238 205 I HN 0.278 nan 8.210 nan 0.000 0.426 206 F N 3.520 123.273 119.950 -0.328 0.000 2.436 206 F HA 0.379 4.907 4.527 0.001 0.000 0.340 206 F C 0.622 176.237 175.800 -0.309 0.000 1.113 206 F CA -0.789 56.926 58.000 -0.474 0.000 1.022 206 F CB 1.137 39.367 39.000 -1.285 0.000 1.128 206 F HN 0.357 nan 8.300 nan 0.000 0.466 207 E N 2.156 122.383 120.200 0.046 0.000 2.324 207 E HA 0.435 4.785 4.350 0.001 0.000 0.271 207 E C -0.407 176.338 176.600 0.242 0.000 1.028 207 E CA -0.178 56.297 56.400 0.125 0.000 0.890 207 E CB 0.956 30.745 29.700 0.149 0.000 1.004 207 E HN 0.647 nan 8.360 nan 0.000 0.431 208 A N 5.335 128.283 122.820 0.215 0.000 3.266 208 A HA 0.254 4.574 4.320 0.001 0.000 0.310 208 A C -1.929 175.761 177.584 0.178 0.000 1.066 208 A CA -1.016 51.187 52.037 0.277 0.000 0.839 208 A CB 0.510 19.715 19.000 0.342 0.000 1.192 208 A HN 0.391 nan 8.150 nan 0.000 0.496 209 P HA -0.079 nan 4.420 nan 0.000 0.239 209 P C -0.173 177.197 177.300 0.116 0.000 1.184 209 P CA 1.048 64.226 63.100 0.130 0.000 0.760 209 P CB -0.188 31.593 31.700 0.136 0.000 0.884 210 N N -2.283 116.488 118.700 0.118 0.000 2.732 210 N HA 0.173 4.913 4.740 0.001 0.000 0.259 210 N C 0.580 176.147 175.510 0.095 0.000 1.402 210 N CA -1.078 52.037 53.050 0.108 0.000 0.829 210 N CB 0.789 39.336 38.487 0.099 0.000 1.495 210 N HN -0.410 nan 8.380 nan 0.000 0.511 211 K N -0.498 119.955 120.400 0.087 0.000 2.063 211 K HA -0.160 4.161 4.320 0.001 0.000 0.208 211 K C 0.890 177.518 176.600 0.047 0.000 1.048 211 K CA 2.277 58.605 56.287 0.068 0.000 0.928 211 K CB -0.541 31.997 32.500 0.064 0.000 0.713 211 K HN 0.677 nan 8.250 nan 0.000 0.442 212 T N 1.985 116.559 114.554 0.034 0.000 2.684 212 T HA -0.163 4.188 4.350 0.001 0.000 0.267 212 T C 1.845 176.527 174.700 -0.031 0.000 1.036 212 T CA 1.570 63.671 62.100 0.001 0.000 1.148 212 T CB -0.184 68.682 68.868 -0.003 0.000 0.863 212 T HN 0.174 nan 8.240 nan 0.000 0.436 213 L N 0.528 121.750 121.223 -0.002 0.000 2.056 213 L HA -0.141 4.200 4.340 0.001 0.000 0.207 213 L C 2.946 179.849 176.870 0.055 0.000 1.078 213 L CA 1.389 56.209 54.840 -0.033 0.000 0.749 213 L CB -0.594 41.538 42.059 0.122 0.000 0.901 213 L HN 0.323 nan 8.230 nan 0.000 0.433 214 Q N -0.092 119.794 119.800 0.143 0.000 2.030 214 Q HA -0.302 4.038 4.340 0.001 0.000 0.204 214 Q C 2.182 178.250 176.000 0.114 0.000 0.986 214 Q CA 2.134 58.044 55.803 0.179 0.000 0.843 214 Q CB -0.216 28.592 28.738 0.118 0.000 0.904 214 Q HN 0.577 nan 8.270 nan 0.000 0.420 215 Q N 0.125 119.953 119.800 0.047 0.000 2.124 215 Q HA -0.090 4.250 4.340 0.001 0.000 0.202 215 Q C 1.976 177.967 176.000 -0.014 0.000 0.977 215 Q CA 1.847 57.663 55.803 0.023 0.000 0.850 215 Q CB -0.919 27.828 28.738 0.015 0.000 0.901 215 Q HN 0.287 nan 8.270 nan 0.000 0.429 216 G N -0.142 108.602 108.800 -0.093 0.000 2.421 216 G HA2 -0.212 3.748 3.960 0.001 0.000 0.216 216 G HA3 -0.212 3.748 3.960 0.001 0.000 0.216 216 G C 1.083 175.865 174.900 -0.197 0.000 1.171 216 G CA 0.774 45.755 45.100 -0.198 0.000 0.775 216 G HN 0.398 nan 8.290 nan 0.000 0.543 217 F N 0.522 120.432 119.950 -0.066 0.000 2.171 217 F HA 0.059 4.586 4.527 0.001 0.000 0.300 217 F C 2.617 178.371 175.800 -0.077 0.000 1.090 217 F CA 0.485 58.412 58.000 -0.122 0.000 1.293 217 F CB -0.103 38.828 39.000 -0.116 0.000 1.013 217 F HN 0.056 nan 8.300 nan 0.000 0.486 218 I N -0.298 120.360 120.570 0.148 0.000 2.286 218 I HA -0.306 3.865 4.170 0.001 0.000 0.248 218 I C 2.300 178.448 176.117 0.051 0.000 1.115 218 I CA 1.347 62.699 61.300 0.087 0.000 1.392 218 I CB -0.450 37.590 38.000 0.066 0.000 1.065 218 I HN 0.206 nan 8.210 nan 0.000 0.418 219 Q N 0.498 120.316 119.800 0.030 0.000 2.079 219 Q HA -0.188 4.153 4.340 0.001 0.000 0.200 219 Q C 2.201 178.207 176.000 0.010 0.000 0.974 219 Q CA 1.428 57.242 55.803 0.018 0.000 0.840 219 Q CB 0.097 28.836 28.738 0.002 0.000 0.898 219 Q HN 0.414 nan 8.270 nan 0.000 0.430 220 K N -0.232 120.166 120.400 -0.004 0.000 2.076 220 K HA -0.002 4.319 4.320 0.001 0.000 0.204 220 K C 1.848 178.455 176.600 0.011 0.000 1.051 220 K CA 0.915 57.197 56.287 -0.008 0.000 0.949 220 K CB 0.248 32.726 32.500 -0.037 0.000 0.726 220 K HN 0.207 nan 8.250 nan 0.000 0.443 221 I N -0.537 120.048 120.570 0.026 0.000 2.927 221 I HA 0.100 4.270 4.170 0.001 0.000 0.268 221 I C 0.899 177.041 176.117 0.042 0.000 1.153 221 I CA 0.197 61.518 61.300 0.034 0.000 1.459 221 I CB 0.579 38.599 38.000 0.034 0.000 1.149 221 I HN 0.217 nan 8.210 nan 0.000 0.443 222 G N 1.121 109.948 108.800 0.045 0.000 2.355 222 G HA2 -0.075 3.886 3.960 0.001 0.000 0.619 222 G HA3 -0.075 3.886 3.960 0.001 0.000 0.619 222 G C -2.481 172.444 174.900 0.042 0.000 1.337 222 G CA -0.346 44.778 45.100 0.040 0.000 0.993 222 G HN -0.145 nan 8.290 nan 0.000 0.599 223 P HA -0.079 nan 4.420 nan 0.000 0.223 223 P C 0.678 177.996 177.300 0.031 0.000 1.144 223 P CA 1.256 64.370 63.100 0.024 0.000 0.783 223 P CB -0.057 31.649 31.700 0.011 0.000 0.771 224 N N -0.541 118.182 118.700 0.039 0.000 2.389 224 N HA 0.139 4.879 4.740 0.001 0.000 0.260 224 N C -0.109 175.434 175.510 0.056 0.000 1.191 224 N CA -0.342 52.734 53.050 0.044 0.000 0.885 224 N CB 0.669 39.180 38.487 0.040 0.000 1.162 224 N HN -0.047 nan 8.380 nan 0.000 0.512 225 V N 0.611 120.564 119.914 0.065 0.000 2.924 225 V HA 0.145 4.265 4.120 0.001 0.000 0.305 225 V C -0.196 175.945 176.094 0.077 0.000 1.073 225 V CA -0.278 62.075 62.300 0.088 0.000 1.098 225 V CB 0.709 32.587 31.823 0.092 0.000 1.000 225 V HN 0.341 nan 8.190 nan 0.000 0.484 226 N N 5.772 124.522 118.700 0.084 0.000 2.434 226 N HA 0.578 5.318 4.740 0.001 0.000 0.272 226 N C -1.116 174.398 175.510 0.007 0.000 1.040 226 N CA -0.420 52.642 53.050 0.021 0.000 0.956 226 N CB 1.030 39.492 38.487 -0.042 0.000 1.108 226 N HN 0.561 nan 8.380 nan 0.000 0.481 227 L N 1.484 122.703 121.223 -0.006 0.000 2.370 227 L HA 0.861 5.201 4.340 0.001 0.000 0.266 227 L C -0.315 176.546 176.870 -0.014 0.000 1.002 227 L CA -0.904 53.931 54.840 -0.008 0.000 0.818 227 L CB 1.916 44.000 42.059 0.041 0.000 1.325 227 L HN 0.506 nan 8.230 nan 0.000 0.418 228 A N 0.887 123.705 122.820 -0.003 0.000 2.437 228 A HA 0.694 5.015 4.320 0.001 0.000 0.292 228 A C -0.067 177.559 177.584 0.071 0.000 1.173 228 A CA -0.521 51.529 52.037 0.022 0.000 0.785 228 A CB 1.156 20.157 19.000 0.003 0.000 1.351 228 A HN 0.772 nan 8.150 nan 0.000 0.431 229 N N -0.971 117.784 118.700 0.091 0.000 2.725 229 N HA -0.121 4.619 4.740 0.001 0.000 0.249 229 N C -0.369 175.209 175.510 0.113 0.000 1.103 229 N CA 0.801 53.925 53.050 0.122 0.000 0.707 229 N CB -1.150 37.422 38.487 0.142 0.000 1.043 229 N HN 0.524 nan 8.380 nan 0.000 0.553 230 I N 1.347 121.967 120.570 0.082 0.000 2.452 230 I HA 0.152 4.322 4.170 0.001 0.000 0.287 230 I C -1.518 174.635 176.117 0.061 0.000 1.079 230 I CA -1.811 59.518 61.300 0.048 0.000 1.387 230 I CB 0.057 38.062 38.000 0.009 0.000 1.404 230 I HN -0.050 nan 8.210 nan 0.000 0.522 231 P HA 0.062 nan 4.420 nan 0.000 0.272 231 P C 0.722 178.044 177.300 0.037 0.000 1.223 231 P CA -0.214 62.907 63.100 0.035 0.000 0.784 231 P CB 0.726 32.294 31.700 -0.219 0.000 0.923 232 F N 1.512 121.442 119.950 -0.034 0.000 2.154 232 F HA -0.210 4.317 4.527 0.001 0.000 0.301 232 F C 2.445 178.201 175.800 -0.073 0.000 1.087 232 F CA 2.238 60.174 58.000 -0.106 0.000 1.274 232 F CB -1.567 37.267 39.000 -0.277 0.000 1.009 232 F HN 0.543 nan 8.300 nan 0.000 0.485 233 H N -2.653 116.550 119.070 0.222 0.000 2.559 233 H HA 0.019 4.575 4.556 0.001 0.000 0.273 233 H C 0.799 176.175 175.328 0.079 0.000 1.000 233 H CA 1.283 57.419 56.048 0.145 0.000 1.195 233 H CB -0.701 29.154 29.762 0.155 0.000 1.368 233 H HN 0.085 nan 8.280 nan 0.000 0.592 234 D N 0.086 120.425 120.400 -0.101 0.000 2.363 234 D HA 0.242 4.882 4.640 0.001 0.000 0.214 234 D C 1.941 178.215 176.300 -0.045 0.000 1.093 234 D CA 0.629 54.610 54.000 -0.032 0.000 0.837 234 D CB 0.246 40.992 40.800 -0.090 0.000 0.948 234 D HN 0.525 nan 8.370 nan 0.000 0.507 235 A N 1.181 123.954 122.820 -0.078 0.000 1.884 235 A HA -0.216 4.105 4.320 0.001 0.000 0.219 235 A C 1.981 179.545 177.584 -0.033 0.000 1.197 235 A CA 1.153 53.132 52.037 -0.096 0.000 0.637 235 A CB -0.373 18.524 19.000 -0.171 0.000 0.827 235 A HN 0.178 nan 8.150 nan 0.000 0.450 236 I N -0.680 119.878 120.570 -0.019 0.000 2.333 236 I HA -0.107 4.063 4.170 0.001 0.000 0.246 236 I C 2.977 179.044 176.117 -0.084 0.000 1.106 236 I CA 1.238 62.513 61.300 -0.042 0.000 1.411 236 I CB -1.693 36.306 38.000 -0.002 0.000 1.082 236 I HN 0.365 nan 8.210 nan 0.000 0.420 237 A N 1.049 123.852 122.820 -0.028 0.000 1.908 237 A HA -0.236 4.084 4.320 0.001 0.000 0.218 237 A C 2.316 179.878 177.584 -0.037 0.000 1.181 237 A CA 1.653 53.681 52.037 -0.015 0.000 0.627 237 A CB -0.943 18.083 19.000 0.044 0.000 0.818 237 A HN 0.382 nan 8.150 nan 0.000 0.445 238 L N -0.218 120.980 121.223 -0.041 0.000 2.046 238 L HA -0.120 4.220 4.340 0.001 0.000 0.208 238 L C 2.211 179.030 176.870 -0.085 0.000 1.077 238 L CA 2.734 57.551 54.840 -0.038 0.000 0.747 238 L CB -0.663 41.382 42.059 -0.023 0.000 0.896 238 L HN 0.455 nan 8.230 nan 0.000 0.432 239 E N -0.693 119.406 120.200 -0.169 0.000 2.153 239 E HA -0.202 4.149 4.350 0.001 0.000 0.194 239 E C 2.136 178.596 176.600 -0.233 0.000 0.988 239 E CA 1.704 57.929 56.400 -0.291 0.000 0.811 239 E CB -0.341 28.934 29.700 -0.707 0.000 0.746 239 E HN 0.722 nan 8.360 nan 0.000 0.466 240 T N -1.550 112.897 114.554 -0.179 0.000 2.867 240 T HA -0.084 4.266 4.350 0.001 0.000 0.268 240 T C 2.009 176.656 174.700 -0.088 0.000 1.057 240 T CA 1.020 63.042 62.100 -0.129 0.000 1.136 240 T CB -0.358 68.456 68.868 -0.090 0.000 0.874 240 T HN 0.138 nan 8.240 nan 0.000 0.466 241 L N 0.239 121.425 121.223 -0.062 0.000 2.056 241 L HA 0.027 4.368 4.340 0.001 0.000 0.207 241 L C 3.286 180.136 176.870 -0.034 0.000 1.078 241 L CA 1.341 56.163 54.840 -0.030 0.000 0.749 241 L CB -0.385 41.673 42.059 -0.003 0.000 0.901 241 L HN 0.194 nan 8.230 nan 0.000 0.433 242 R N -0.061 120.411 120.500 -0.046 0.000 2.120 242 R HA -0.112 4.229 4.340 0.001 0.000 0.234 242 R C 1.914 178.183 176.300 -0.051 0.000 1.123 242 R CA 1.064 57.142 56.100 -0.036 0.000 0.975 242 R CB -0.222 30.054 30.300 -0.040 0.000 0.866 242 R HN 0.346 nan 8.270 nan 0.000 0.446 243 L N -0.369 120.804 121.223 -0.084 0.000 2.592 243 L HA 0.219 4.559 4.340 0.001 0.000 0.227 243 L C 0.934 177.733 176.870 -0.117 0.000 1.127 243 L CA 0.168 54.951 54.840 -0.094 0.000 0.884 243 L CB 0.257 42.248 42.059 -0.114 0.000 1.065 243 L HN 0.401 nan 8.230 nan 0.000 0.457 244 G N 0.733 109.469 108.800 -0.107 0.000 2.198 244 G HA2 -0.290 3.671 3.960 0.001 0.000 0.260 244 G HA3 -0.290 3.671 3.960 0.001 0.000 0.260 244 G C 0.565 175.331 174.900 -0.224 0.000 1.025 244 G CA 0.184 45.194 45.100 -0.151 0.000 0.769 244 G HN 0.372 nan 8.290 nan 0.000 0.507 245 L N -0.894 120.239 121.223 -0.151 0.000 2.653 245 L HA 0.361 4.701 4.340 0.001 0.000 0.231 245 L C 1.343 178.179 176.870 -0.055 0.000 1.153 245 L CA 0.056 54.815 54.840 -0.136 0.000 0.933 245 L CB 0.241 42.230 42.059 -0.116 0.000 1.175 245 L HN 0.328 nan 8.230 nan 0.000 0.473 246 R N -1.304 119.185 120.500 -0.018 0.000 2.744 246 R HA 0.226 4.567 4.340 0.001 0.000 0.279 246 R C 1.117 177.474 176.300 0.095 0.000 0.977 246 R CA -0.107 56.014 56.100 0.035 0.000 0.906 246 R CB 1.915 32.222 30.300 0.013 0.000 1.197 246 R HN -0.152 nan 8.270 nan 0.000 0.463 247 S N 1.985 117.746 115.700 0.101 0.000 2.381 247 S HA -0.251 4.220 4.470 0.001 0.000 0.230 247 S C 0.677 175.321 174.600 0.074 0.000 1.052 247 S CA 2.549 60.795 58.200 0.076 0.000 1.068 247 S CB -0.314 62.888 63.200 0.002 0.000 0.918 247 S HN 0.786 nan 8.310 nan 0.000 0.448 248 D N -0.085 120.349 120.400 0.056 0.000 2.228 248 D HA -0.077 4.564 4.640 0.001 0.000 0.203 248 D C 1.616 177.961 176.300 0.074 0.000 0.988 248 D CA 1.631 55.664 54.000 0.055 0.000 0.864 248 D CB -0.193 40.629 40.800 0.037 0.000 0.928 248 D HN 0.668 nan 8.370 nan 0.000 0.469 249 T N -3.816 110.781 114.554 0.073 0.000 3.275 249 T HA 0.151 4.501 4.350 0.001 0.000 0.298 249 T C 1.145 175.877 174.700 0.054 0.000 0.988 249 T CA -0.654 61.486 62.100 0.067 0.000 0.936 249 T CB -0.667 68.218 68.868 0.028 0.000 1.159 249 T HN 0.039 nan 8.240 nan 0.000 0.519 250 F N 2.187 122.043 119.950 -0.157 0.000 2.082 250 F HA -0.004 4.523 4.527 0.001 0.000 0.298 250 F C 0.365 175.909 175.800 -0.426 0.000 1.091 250 F CA 1.503 59.283 58.000 -0.366 0.000 1.230 250 F CB -0.166 38.466 39.000 -0.614 0.000 0.983 250 F HN 0.202 nan 8.300 nan 0.000 0.485 251 F N 0.000 120.111 119.950 0.268 0.000 2.286 251 F HA 0.000 4.528 4.527 0.001 0.000 0.279 251 F CA 0.000 58.093 58.000 0.154 0.000 1.383 251 F CB 0.000 39.099 39.000 0.165 0.000 1.145 251 F HN 0.000 nan 8.300 nan 0.000 0.574