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 1ydm_1_A DATA FIRST_RESID 4 DATA SEQUENCE QLRKKTLEAL SALSNEDILQ KTERXYKYLF SLPEWQNAGT IAVTISRGLE DATA SEQUENCE IPTRPVIEQA WEEGKQVCIP KCXXXTKKXQ FRTYQTDDQL ETVYAGLLEP DATA SEQUENCE VXXKTKEVNP SQIDLXIVPG VCFDVNGFRV GFGGGYYDRY LSEYEGKTVS DATA SEQUENCE LLLECQLFAH VPRLPHDIPV HKLITEDRII SCF 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.905 176.000 -0.158 0.000 1.003 4 Q CA 0.000 55.739 55.803 -0.107 0.000 1.022 4 Q CB 0.000 28.695 28.738 -0.071 0.000 1.108 5 L N -0.265 120.811 121.223 -0.245 0.000 2.127 5 L HA -0.115 4.227 4.340 0.003 0.000 0.211 5 L C 2.409 179.135 176.870 -0.241 0.000 1.089 5 L CA 1.804 56.397 54.840 -0.412 0.000 0.757 5 L CB -0.188 41.519 42.059 -0.588 0.000 0.899 5 L HN 0.389 nan 8.230 nan 0.000 0.434 6 R N 0.362 120.768 120.500 -0.158 0.000 2.105 6 R HA -0.168 4.174 4.340 0.003 0.000 0.239 6 R C 2.253 178.527 176.300 -0.043 0.000 1.135 6 R CA 1.435 57.481 56.100 -0.090 0.000 0.967 6 R CB -0.096 30.154 30.300 -0.083 0.000 0.861 6 R HN 0.071 nan 8.270 nan 0.000 0.442 7 K N 0.631 121.002 120.400 -0.049 0.000 2.007 7 K HA -0.037 4.285 4.320 0.003 0.000 0.206 7 K C 1.941 178.544 176.600 0.004 0.000 1.047 7 K CA 1.299 57.575 56.287 -0.018 0.000 0.937 7 K CB -0.229 32.257 32.500 -0.024 0.000 0.718 7 K HN 0.202 nan 8.250 nan 0.000 0.438 8 K N 0.289 120.683 120.400 -0.009 0.000 2.160 8 K HA -0.149 4.173 4.320 0.003 0.000 0.206 8 K C 2.131 178.805 176.600 0.123 0.000 1.047 8 K CA 1.588 57.902 56.287 0.046 0.000 0.930 8 K CB -0.153 32.367 32.500 0.034 0.000 0.720 8 K HN 0.188 nan 8.250 nan 0.000 0.450 9 T N 1.481 116.121 114.554 0.143 0.000 2.809 9 T HA -0.074 4.277 4.350 0.003 0.000 0.260 9 T C 1.781 176.544 174.700 0.105 0.000 1.039 9 T CA 0.551 62.764 62.100 0.187 0.000 1.141 9 T CB -0.141 68.864 68.868 0.228 0.000 0.869 9 T HN 0.140 nan 8.240 nan 0.000 0.437 10 L N 1.166 122.432 121.223 0.073 0.000 2.089 10 L HA -0.166 4.175 4.340 0.003 0.000 0.213 10 L C 2.052 178.954 176.870 0.054 0.000 1.079 10 L CA 2.319 57.194 54.840 0.059 0.000 0.758 10 L CB -1.017 41.068 42.059 0.044 0.000 0.891 10 L HN 0.518 nan 8.230 nan 0.000 0.433 11 E N 0.054 120.286 120.200 0.053 0.000 2.046 11 E HA -0.136 4.215 4.350 0.003 0.000 0.190 11 E C 2.258 178.886 176.600 0.047 0.000 0.982 11 E CA 1.105 57.532 56.400 0.045 0.000 0.800 11 E CB -0.170 29.555 29.700 0.042 0.000 0.756 11 E HN 0.657 nan 8.360 nan 0.000 0.449 12 A N 1.636 124.492 122.820 0.061 0.000 1.883 12 A HA -0.181 4.141 4.320 0.003 0.000 0.217 12 A C 2.254 179.861 177.584 0.037 0.000 1.186 12 A CA 1.232 53.299 52.037 0.050 0.000 0.624 12 A CB -0.786 18.252 19.000 0.063 0.000 0.822 12 A HN 0.126 nan 8.150 nan 0.000 0.444 13 L N -0.432 120.819 121.223 0.047 0.000 2.083 13 L HA -0.148 4.193 4.340 0.003 0.000 0.209 13 L C 2.805 179.696 176.870 0.035 0.000 1.083 13 L CA 1.366 56.230 54.840 0.040 0.000 0.752 13 L CB -0.346 41.747 42.059 0.056 0.000 0.899 13 L HN 0.327 nan 8.230 nan 0.000 0.433 14 S N -0.128 115.594 115.700 0.038 0.000 2.399 14 S HA -0.144 4.328 4.470 0.003 0.000 0.231 14 S C 2.160 176.774 174.600 0.025 0.000 1.022 14 S CA 1.105 59.324 58.200 0.032 0.000 0.983 14 S CB -0.219 63.001 63.200 0.033 0.000 0.803 14 S HN 0.505 nan 8.310 nan 0.000 0.480 15 A N 1.190 124.024 122.820 0.023 0.000 1.969 15 A HA 0.140 4.462 4.320 0.003 0.000 0.218 15 A C 0.912 178.503 177.584 0.012 0.000 1.169 15 A CA 0.592 52.639 52.037 0.016 0.000 0.635 15 A CB -0.525 18.485 19.000 0.016 0.000 0.810 15 A HN 0.428 nan 8.150 nan 0.000 0.445 16 L N 1.891 123.121 121.223 0.011 0.000 2.453 16 L HA 0.121 4.462 4.340 0.003 0.000 0.272 16 L C 0.785 177.659 176.870 0.007 0.000 1.182 16 L CA -0.382 54.461 54.840 0.005 0.000 0.858 16 L CB 0.639 42.699 42.059 0.001 0.000 1.120 16 L HN 0.437 nan 8.230 nan 0.000 0.474 17 S N 1.226 116.928 115.700 0.003 0.000 2.610 17 S HA 0.181 4.653 4.470 0.003 0.000 0.273 17 S C 0.821 175.424 174.600 0.004 0.000 1.274 17 S CA -0.826 57.377 58.200 0.005 0.000 1.023 17 S CB 1.121 64.323 63.200 0.003 0.000 0.962 17 S HN 0.636 nan 8.310 nan 0.000 0.523 18 N N 1.562 120.266 118.700 0.007 0.000 2.091 18 N HA -0.176 4.565 4.740 0.003 0.000 0.193 18 N C 1.455 176.967 175.510 0.003 0.000 1.021 18 N CA 1.595 54.650 53.050 0.008 0.000 0.862 18 N CB -0.327 38.167 38.487 0.011 0.000 1.018 18 N HN 0.669 nan 8.380 nan 0.000 0.429 19 E N 0.672 120.873 120.200 0.001 0.000 2.077 19 E HA -0.150 4.202 4.350 0.003 0.000 0.193 19 E C 1.112 177.706 176.600 -0.010 0.000 0.989 19 E CA 0.978 57.376 56.400 -0.004 0.000 0.800 19 E CB -0.224 29.473 29.700 -0.004 0.000 0.746 19 E HN 0.352 nan 8.360 nan 0.000 0.452 20 D N 0.376 120.770 120.400 -0.011 0.000 2.078 20 D HA -0.128 4.513 4.640 0.003 0.000 0.193 20 D C 2.190 178.475 176.300 -0.026 0.000 0.990 20 D CA 0.936 54.926 54.000 -0.018 0.000 0.827 20 D CB -0.417 40.375 40.800 -0.015 0.000 0.975 20 D HN 0.210 nan 8.370 nan 0.000 0.451 21 I N 0.658 121.216 120.570 -0.020 0.000 2.118 21 I HA -0.244 3.927 4.170 0.003 0.000 0.241 21 I C 2.438 178.533 176.117 -0.036 0.000 1.070 21 I CA 0.631 61.914 61.300 -0.028 0.000 1.327 21 I CB -0.265 37.730 38.000 -0.009 0.000 1.034 21 I HN 0.085 nan 8.210 nan 0.000 0.405 22 L N 0.673 121.887 121.223 -0.016 0.000 2.131 22 L HA -0.232 4.110 4.340 0.003 0.000 0.210 22 L C 2.462 179.319 176.870 -0.022 0.000 1.092 22 L CA 1.895 56.731 54.840 -0.005 0.000 0.759 22 L CB -1.011 41.052 42.059 0.006 0.000 0.903 22 L HN 0.449 nan 8.230 nan 0.000 0.435 23 Q N -0.853 118.928 119.800 -0.033 0.000 2.212 23 Q HA -0.153 4.188 4.340 0.003 0.000 0.199 23 Q C 2.026 177.983 176.000 -0.072 0.000 0.950 23 Q CA 0.868 56.645 55.803 -0.043 0.000 0.863 23 Q CB 0.333 29.051 28.738 -0.034 0.000 0.944 23 Q HN 0.448 nan 8.270 nan 0.000 0.465 24 K N -0.391 119.960 120.400 -0.083 0.000 2.116 24 K HA -0.058 4.264 4.320 0.003 0.000 0.203 24 K C 2.147 178.635 176.600 -0.188 0.000 1.052 24 K CA 1.589 57.810 56.287 -0.110 0.000 0.952 24 K CB 0.014 32.459 32.500 -0.093 0.000 0.729 24 K HN 0.305 nan 8.250 nan 0.000 0.446 25 T N -0.268 114.147 114.554 -0.232 0.000 2.915 25 T HA -0.062 4.290 4.350 0.003 0.000 0.269 25 T C 1.602 175.929 174.700 -0.622 0.000 1.071 25 T CA 0.677 62.486 62.100 -0.485 0.000 1.132 25 T CB -0.006 68.595 68.868 -0.446 0.000 0.878 25 T HN 0.040 nan 8.240 nan 0.000 0.479 26 E N 1.673 121.729 120.200 -0.240 0.000 2.038 26 E HA -0.013 4.339 4.350 0.003 0.000 0.195 26 E C 1.518 177.994 176.600 -0.206 0.000 1.000 26 E CA 0.851 57.199 56.400 -0.086 0.000 0.803 26 E CB -0.265 29.414 29.700 -0.035 0.000 0.750 26 E HN 0.611 nan 8.360 nan 0.000 0.448 30 K N 0.909 121.027 120.400 -0.470 0.000 2.034 30 K HA -0.189 4.132 4.320 0.003 0.000 0.214 30 K C 1.614 178.023 176.600 -0.319 0.000 1.051 30 K CA 2.448 58.519 56.287 -0.360 0.000 0.931 30 K CB -0.958 31.297 32.500 -0.408 0.000 0.715 30 K HN 0.465 nan 8.250 nan 0.000 0.446 31 Y N 0.842 120.993 120.300 -0.249 0.000 2.145 31 Y HA -0.227 4.323 4.550 0.001 0.000 0.286 31 Y C 2.470 178.248 175.900 -0.205 0.000 1.145 31 Y CA 0.505 58.495 58.100 -0.183 0.000 1.148 31 Y CB -0.382 37.975 38.460 -0.172 0.000 0.981 31 Y HN -0.030 nan 8.280 nan 0.000 0.507 32 L N -0.299 120.807 121.223 -0.195 0.000 1.971 32 L HA -0.274 4.068 4.340 0.003 0.000 0.215 32 L C 1.972 178.730 176.870 -0.187 0.000 1.072 32 L CA 1.906 56.587 54.840 -0.265 0.000 0.758 32 L CB -1.064 40.673 42.059 -0.536 0.000 0.889 32 L HN 0.107 nan 8.230 nan 0.000 0.433 33 F N -0.041 119.655 119.950 -0.423 0.000 2.269 33 F HA -0.099 4.428 4.527 0.000 0.000 0.301 33 F C 2.774 178.570 175.800 -0.007 0.000 1.082 33 F CA 0.932 58.653 58.000 -0.465 0.000 1.360 33 F CB -2.035 36.720 39.000 -0.410 0.000 1.041 33 F HN 0.399 nan 8.300 nan 0.000 0.512 34 S N -0.368 115.427 115.700 0.158 0.000 2.660 34 S HA 0.107 4.579 4.470 0.003 0.000 0.223 34 S C 0.496 175.194 174.600 0.162 0.000 0.963 34 S CA -0.074 58.218 58.200 0.152 0.000 0.932 34 S CB -0.931 62.330 63.200 0.102 0.000 0.775 34 S HN 0.183 nan 8.310 nan 0.000 0.531 35 L N 0.890 122.231 121.223 0.197 0.000 2.379 35 L HA 0.385 4.727 4.340 0.003 0.000 0.269 35 L C -1.621 175.371 176.870 0.203 0.000 1.084 35 L CA -2.489 52.457 54.840 0.176 0.000 0.802 35 L CB 1.180 43.338 42.059 0.164 0.000 1.175 35 L HN -0.052 nan 8.230 nan 0.000 0.448 36 P HA -0.118 nan 4.420 nan 0.000 0.217 36 P C 0.867 178.235 177.300 0.113 0.000 1.150 36 P CA 1.030 64.195 63.100 0.108 0.000 0.832 36 P CB 0.290 32.031 31.700 0.068 0.000 0.787 37 E N -1.674 118.601 120.200 0.124 0.000 2.267 37 E HA -0.200 4.152 4.350 0.003 0.000 0.197 37 E C 1.654 178.354 176.600 0.167 0.000 0.998 37 E CA 0.789 57.259 56.400 0.116 0.000 0.830 37 E CB -0.438 29.331 29.700 0.115 0.000 0.751 37 E HN 0.450 nan 8.360 nan 0.000 0.491 38 W N 0.712 122.052 121.300 0.067 0.000 2.574 38 W HA -0.038 4.622 4.660 0.001 0.000 0.282 38 W C 1.508 178.061 176.519 0.056 0.000 1.197 38 W CA 0.454 57.852 57.345 0.088 0.000 1.376 38 W CB 0.175 29.737 29.460 0.171 0.000 1.091 38 W HN -0.008 nan 8.180 nan 0.000 0.569 39 Q N 0.839 120.720 119.800 0.135 0.000 2.020 39 Q HA -0.167 4.174 4.340 0.003 0.000 0.202 39 Q C 1.493 177.447 176.000 -0.076 0.000 0.982 39 Q CA 1.447 57.266 55.803 0.026 0.000 0.838 39 Q CB -1.069 27.730 28.738 0.100 0.000 0.899 39 Q HN 0.364 nan 8.270 nan 0.000 0.423 40 N N 0.441 119.116 118.700 -0.041 0.000 2.461 40 N HA 0.069 4.811 4.740 0.003 0.000 0.188 40 N C -0.100 175.355 175.510 -0.092 0.000 1.134 40 N CA 0.288 53.305 53.050 -0.055 0.000 0.878 40 N CB 0.164 38.638 38.487 -0.022 0.000 0.972 40 N HN 0.086 nan 8.380 nan 0.000 0.456 41 A N 0.186 122.913 122.820 -0.154 0.000 2.354 41 A HA 0.536 4.857 4.320 0.003 0.000 0.281 41 A C 1.368 178.820 177.584 -0.219 0.000 1.174 41 A CA -0.215 51.714 52.037 -0.180 0.000 0.828 41 A CB 0.368 19.230 19.000 -0.230 0.000 1.099 41 A HN 0.234 nan 8.150 nan 0.000 0.516 42 G N 1.211 109.927 108.800 -0.139 0.000 2.796 42 G HA2 0.342 4.304 3.960 0.003 0.000 0.210 42 G HA3 0.342 4.304 3.960 0.003 0.000 0.210 42 G C 0.336 175.176 174.900 -0.101 0.000 1.146 42 G CA 0.659 45.689 45.100 -0.117 0.000 0.779 42 G HN 0.682 nan 8.290 nan 0.000 0.535 43 T N 0.988 115.485 114.554 -0.096 0.000 3.031 43 T HA 0.469 4.820 4.350 0.003 0.000 0.305 43 T C -0.953 173.696 174.700 -0.085 0.000 0.985 43 T CA -0.375 61.686 62.100 -0.066 0.000 1.008 43 T CB 1.713 70.569 68.868 -0.021 0.000 1.005 43 T HN 0.333 nan 8.240 nan 0.000 0.444 44 I N 0.620 121.129 120.570 -0.102 0.000 2.441 44 I HA 0.960 5.131 4.170 0.003 0.000 0.295 44 I C -0.044 176.034 176.117 -0.066 0.000 0.994 44 I CA -1.179 60.073 61.300 -0.081 0.000 1.144 44 I CB 1.429 39.376 38.000 -0.088 0.000 1.314 44 I HN 0.614 nan 8.210 nan 0.000 0.445 45 A N 5.336 128.076 122.820 -0.133 0.000 2.306 45 A HA 0.900 5.221 4.320 0.003 0.000 0.314 45 A C -0.493 177.066 177.584 -0.042 0.000 1.164 45 A CA -0.580 51.305 52.037 -0.253 0.000 0.822 45 A CB 1.314 19.836 19.000 -0.796 0.000 1.130 45 A HN 1.208 nan 8.150 nan 0.000 0.496 46 V N 1.210 121.180 119.914 0.095 0.000 3.225 46 V HA 0.664 4.785 4.120 0.003 0.000 0.293 46 V C -0.013 176.224 176.094 0.237 0.000 1.405 46 V CA 0.193 62.604 62.300 0.184 0.000 1.038 46 V CB 2.440 34.357 31.823 0.155 0.000 1.123 46 V HN 1.558 nan 8.190 nan 0.000 0.447 47 T N 2.394 117.067 114.554 0.199 0.000 2.923 47 T HA 0.765 5.116 4.350 0.003 0.000 0.281 47 T C -0.484 174.260 174.700 0.072 0.000 0.995 47 T CA -0.548 61.626 62.100 0.124 0.000 0.985 47 T CB 1.376 70.295 68.868 0.084 0.000 1.114 47 T HN 0.524 nan 8.240 nan 0.000 0.548 48 I N 2.803 123.353 120.570 -0.034 0.000 2.304 48 I HA 0.309 4.480 4.170 0.003 0.000 0.291 48 I C 1.087 177.184 176.117 -0.033 0.000 1.018 48 I CA -0.130 61.095 61.300 -0.125 0.000 1.260 48 I CB 1.111 38.876 38.000 -0.392 0.000 1.390 48 I HN 0.915 nan 8.210 nan 0.000 0.475 49 S N 7.370 123.185 115.700 0.190 0.000 2.563 49 S HA 0.360 4.831 4.470 0.003 0.000 0.269 49 S C 0.049 174.711 174.600 0.104 0.000 1.364 49 S CA -0.206 58.102 58.200 0.180 0.000 1.010 49 S CB 0.679 64.045 63.200 0.276 0.000 0.877 49 S HN 0.762 nan 8.310 nan 0.000 0.549 50 R N 0.459 121.001 120.500 0.070 0.000 2.579 50 R HA 0.503 4.845 4.340 0.003 0.000 0.260 50 R C 0.677 177.010 176.300 0.056 0.000 1.103 50 R CA 0.190 56.314 56.100 0.040 0.000 0.942 50 R CB 0.501 30.781 30.300 -0.034 0.000 1.251 50 R HN 1.498 nan 8.270 nan 0.000 0.450 51 G N 2.483 111.319 108.800 0.059 0.000 2.629 51 G HA2 -0.365 3.597 3.960 0.003 0.000 0.313 51 G HA3 -0.365 3.597 3.960 0.003 0.000 0.313 51 G C 0.074 175.020 174.900 0.077 0.000 1.217 51 G CA 0.507 45.645 45.100 0.063 0.000 0.994 51 G HN 0.425 nan 8.290 nan 0.000 0.549 52 L N 2.663 123.940 121.223 0.089 0.000 2.592 52 L HA 0.370 4.712 4.340 0.003 0.000 0.227 52 L C 1.413 178.354 176.870 0.118 0.000 1.127 52 L CA 0.421 55.317 54.840 0.093 0.000 0.884 52 L CB -0.450 41.662 42.059 0.089 0.000 1.065 52 L HN 0.559 nan 8.230 nan 0.000 0.457 53 E N -0.293 119.991 120.200 0.140 0.000 2.398 53 E HA 0.073 4.424 4.350 0.003 0.000 0.263 53 E C -0.061 176.617 176.600 0.130 0.000 1.046 53 E CA -0.442 56.063 56.400 0.175 0.000 0.908 53 E CB 0.794 30.584 29.700 0.150 0.000 0.963 53 E HN -0.021 nan 8.360 nan 0.000 0.431 54 I N 4.926 125.569 120.570 0.122 0.000 2.752 54 I HA -0.048 4.123 4.170 0.003 0.000 0.289 54 I C -1.847 174.340 176.117 0.116 0.000 1.197 54 I CA -0.970 60.377 61.300 0.078 0.000 1.432 54 I CB -0.220 37.802 38.000 0.037 0.000 1.359 54 I HN 0.308 nan 8.210 nan 0.000 0.571 55 P HA 0.047 nan 4.420 nan 0.000 0.271 55 P C 0.275 177.683 177.300 0.179 0.000 1.220 55 P CA -0.140 63.044 63.100 0.139 0.000 0.768 55 P CB 0.729 32.491 31.700 0.104 0.000 0.848 56 T N 0.008 114.658 114.554 0.160 0.000 2.985 56 T HA 0.087 4.439 4.350 0.003 0.000 0.254 56 T C 1.720 176.402 174.700 -0.031 0.000 1.021 56 T CA -0.155 62.033 62.100 0.146 0.000 0.957 56 T CB -0.202 68.803 68.868 0.229 0.000 1.047 56 T HN 0.220 nan 8.240 nan 0.000 0.511 57 R N 2.081 122.361 120.500 -0.367 0.000 2.112 57 R HA -0.075 4.266 4.340 0.003 0.000 0.242 57 R C -0.947 175.139 176.300 -0.358 0.000 1.137 57 R CA 2.186 57.904 56.100 -0.637 0.000 0.944 57 R CB -1.258 28.411 30.300 -1.053 0.000 0.857 57 R HN 0.328 nan 8.270 nan 0.000 0.435 58 P HA -0.114 nan 4.420 nan 0.000 0.226 58 P C 0.889 177.976 177.300 -0.356 0.000 1.146 58 P CA 0.929 63.752 63.100 -0.462 0.000 0.773 58 P CB 0.128 31.315 31.700 -0.855 0.000 0.772 59 V N -0.872 118.888 119.914 -0.256 0.000 2.331 59 V HA -0.139 3.982 4.120 0.003 0.000 0.242 59 V C 2.294 178.403 176.094 0.024 0.000 1.034 59 V CA 1.231 63.517 62.300 -0.023 0.000 1.027 59 V CB -0.920 30.944 31.823 0.068 0.000 0.667 59 V HN 0.022 nan 8.190 nan 0.000 0.457 60 I N 0.270 120.774 120.570 -0.110 0.000 2.163 60 I HA -0.288 3.883 4.170 0.003 0.000 0.243 60 I C 2.601 178.426 176.117 -0.486 0.000 1.085 60 I CA 1.899 62.973 61.300 -0.377 0.000 1.347 60 I CB -0.485 37.233 38.000 -0.469 0.000 1.044 60 I HN 0.383 nan 8.210 nan 0.000 0.408 61 E N 0.227 120.254 120.200 -0.288 0.000 2.085 61 E HA -0.322 4.029 4.350 0.003 0.000 0.194 61 E C 2.133 178.713 176.600 -0.033 0.000 0.994 61 E CA 1.469 57.810 56.400 -0.097 0.000 0.801 61 E CB -0.107 29.552 29.700 -0.068 0.000 0.743 61 E HN 0.342 nan 8.360 nan 0.000 0.453 62 Q N 0.649 120.399 119.800 -0.083 0.000 2.050 62 Q HA -0.141 4.201 4.340 0.003 0.000 0.202 62 Q C 1.958 177.980 176.000 0.038 0.000 0.980 62 Q CA 1.927 57.665 55.803 -0.109 0.000 0.840 62 Q CB -0.435 28.041 28.738 -0.437 0.000 0.898 62 Q HN 0.259 nan 8.270 nan 0.000 0.424 63 A N -0.425 122.477 122.820 0.136 0.000 1.883 63 A HA -0.192 4.130 4.320 0.003 0.000 0.217 63 A C 1.789 179.425 177.584 0.087 0.000 1.186 63 A CA 1.625 53.682 52.037 0.033 0.000 0.624 63 A CB -1.315 17.642 19.000 -0.072 0.000 0.822 63 A HN 0.644 nan 8.150 nan 0.000 0.444 64 W N 0.113 121.393 121.300 -0.034 0.000 2.421 64 W HA -0.040 4.621 4.660 0.001 0.000 0.270 64 W C 2.112 178.593 176.519 -0.062 0.000 1.233 64 W CA 0.927 58.234 57.345 -0.062 0.000 1.226 64 W CB -0.614 28.803 29.460 -0.071 0.000 1.121 64 W HN 0.644 nan 8.180 nan 0.000 0.579 65 E N 0.359 120.658 120.200 0.165 0.000 2.371 65 E HA -0.112 4.239 4.350 0.003 0.000 0.194 65 E C 0.608 177.223 176.600 0.025 0.000 1.012 65 E CA 0.734 57.174 56.400 0.067 0.000 0.860 65 E CB 0.094 29.810 29.700 0.026 0.000 0.811 65 E HN 0.292 nan 8.360 nan 0.000 0.502 66 E N -0.951 119.260 120.200 0.018 0.000 2.569 66 E HA 0.170 4.522 4.350 0.003 0.000 0.205 66 E C 0.760 177.341 176.600 -0.032 0.000 1.006 66 E CA 0.218 56.604 56.400 -0.022 0.000 0.985 66 E CB 1.055 30.723 29.700 -0.054 0.000 1.060 66 E HN 0.382 nan 8.360 nan 0.000 0.460 67 G N 2.946 111.747 108.800 0.002 0.000 2.353 67 G HA2 -0.429 3.533 3.960 0.003 0.000 0.258 67 G HA3 -0.429 3.533 3.960 0.003 0.000 0.258 67 G C 0.548 175.445 174.900 -0.005 0.000 1.013 67 G CA 1.162 46.259 45.100 -0.006 0.000 0.622 67 G HN 0.421 nan 8.290 nan 0.000 0.535 68 K N 0.889 121.262 120.400 -0.045 0.000 2.380 68 K HA 0.398 4.719 4.320 0.003 0.000 0.267 68 K C 0.237 176.850 176.600 0.022 0.000 0.990 68 K CA -0.013 56.229 56.287 -0.075 0.000 0.946 68 K CB 0.735 33.100 32.500 -0.225 0.000 0.937 68 K HN 0.403 nan 8.250 nan 0.000 0.491 69 Q N 1.564 121.375 119.800 0.019 0.000 2.235 69 Q HA 0.295 4.637 4.340 0.003 0.000 0.250 69 Q C -0.929 175.121 176.000 0.084 0.000 0.909 69 Q CA -0.980 54.882 55.803 0.099 0.000 0.910 69 Q CB 1.549 30.328 28.738 0.068 0.000 1.223 69 Q HN 0.597 nan 8.270 nan 0.000 0.432 70 V N 0.675 120.696 119.914 0.180 0.000 2.604 70 V HA 0.754 4.876 4.120 0.003 0.000 0.305 70 V C -0.509 175.709 176.094 0.206 0.000 1.043 70 V CA -1.028 61.340 62.300 0.115 0.000 0.888 70 V CB 0.965 32.771 31.823 -0.028 0.000 0.995 70 V HN 0.934 nan 8.190 nan 0.000 0.429 71 C N 5.248 124.643 119.300 0.159 0.000 2.396 71 C HA 0.858 5.319 4.460 0.003 0.000 0.321 71 C C -0.016 175.146 174.990 0.287 0.000 1.233 71 C CA -0.926 58.226 59.018 0.224 0.000 1.440 71 C CB -0.073 27.772 27.740 0.175 0.000 2.110 71 C HN 1.194 nan 8.230 nan 0.000 0.473 72 I N 1.185 121.923 120.570 0.280 0.000 2.677 72 I HA 0.752 4.923 4.170 0.003 0.000 0.305 72 I C -2.276 173.929 176.117 0.146 0.000 0.988 72 I CA -2.220 59.215 61.300 0.225 0.000 1.260 72 I CB 1.445 39.452 38.000 0.012 0.000 1.410 72 I HN 0.439 nan 8.210 nan 0.000 0.523 73 P HA 0.217 nan 4.420 nan 0.000 0.277 73 P C -1.169 175.853 177.300 -0.463 0.000 1.240 73 P CA -0.464 62.214 63.100 -0.705 0.000 0.798 73 P CB 1.286 32.534 31.700 -0.754 0.000 0.979 74 K N 1.869 121.951 120.400 -0.530 0.000 2.992 74 K HA 0.270 4.592 4.320 0.003 0.000 0.178 74 K C -0.425 175.928 176.600 -0.413 0.000 1.122 74 K CA -0.388 55.677 56.287 -0.371 0.000 0.926 74 K CB -0.868 31.480 32.500 -0.253 0.000 1.121 74 K HN 0.558 nan 8.250 nan 0.000 0.610 80 K N 1.726 122.152 120.400 0.044 0.000 2.878 80 K HA 0.113 4.435 4.320 0.003 0.000 0.242 80 K C 0.560 177.249 176.600 0.148 0.000 0.985 80 K CA 0.176 56.443 56.287 -0.034 0.000 1.168 80 K CB 0.071 32.490 32.500 -0.135 0.000 0.993 80 K HN 0.093 nan 8.250 nan 0.000 0.476 84 F N 1.247 121.106 119.950 -0.152 0.000 2.421 84 F HA 0.597 5.127 4.527 0.005 0.000 0.337 84 F C 0.190 175.970 175.800 -0.034 0.000 1.105 84 F CA -0.268 57.661 58.000 -0.118 0.000 1.049 84 F CB 1.340 40.277 39.000 -0.106 0.000 1.139 84 F HN 0.195 nan 8.300 nan 0.000 0.479 85 R N 0.437 121.036 120.500 0.165 0.000 2.686 85 R HA 0.431 4.773 4.340 0.003 0.000 0.283 85 R C -0.611 175.785 176.300 0.160 0.000 0.978 85 R CA -1.054 55.117 56.100 0.119 0.000 0.897 85 R CB 1.891 32.218 30.300 0.044 0.000 1.192 85 R HN 0.731 nan 8.270 nan 0.000 0.457 86 T N -0.813 113.834 114.554 0.154 0.000 2.937 86 T HA -0.037 4.314 4.350 0.003 0.000 0.316 86 T C -0.313 174.555 174.700 0.280 0.000 1.079 86 T CA 0.030 62.247 62.100 0.194 0.000 1.131 86 T CB 0.527 69.481 68.868 0.144 0.000 1.000 86 T HN 0.504 nan 8.240 nan 0.000 0.549 87 Y N 3.028 123.439 120.300 0.185 0.000 2.646 87 Y HA 0.295 4.846 4.550 0.002 0.000 0.334 87 Y C -0.239 175.862 175.900 0.334 0.000 1.004 87 Y CA -1.875 56.369 58.100 0.240 0.000 1.301 87 Y CB 0.295 38.913 38.460 0.262 0.000 1.093 87 Y HN 0.686 nan 8.280 nan 0.000 0.530 88 Q N 2.863 122.798 119.800 0.225 0.000 2.349 88 Q HA 0.067 4.408 4.340 0.003 0.000 0.287 88 Q C 0.250 175.963 176.000 -0.478 0.000 1.044 88 Q CA 0.425 56.171 55.803 -0.095 0.000 0.918 88 Q CB 0.481 29.181 28.738 -0.063 0.000 1.242 88 Q HN 0.640 nan 8.270 nan 0.000 0.405 89 T N 3.754 117.661 114.554 -1.077 0.000 2.905 89 T HA 0.058 4.409 4.350 0.003 0.000 0.299 89 T C 0.019 174.239 174.700 -0.800 0.000 1.024 89 T CA 0.038 61.037 62.100 -1.836 0.000 1.151 89 T CB -0.014 67.882 68.868 -1.621 0.000 0.987 89 T HN 0.468 nan 8.240 nan 0.000 0.535 90 D N 1.425 121.501 120.400 -0.541 0.000 2.738 90 D HA 0.176 4.818 4.640 0.003 0.000 0.237 90 D C 0.027 176.306 176.300 -0.035 0.000 1.123 90 D CA -1.124 52.787 54.000 -0.148 0.000 0.856 90 D CB 1.080 41.909 40.800 0.048 0.000 1.552 90 D HN 0.483 nan 8.370 nan 0.000 0.480 91 D N 0.101 120.491 120.400 -0.018 0.000 2.400 91 D HA -0.075 4.566 4.640 0.003 0.000 0.243 91 D C -0.030 176.308 176.300 0.065 0.000 1.184 91 D CA 0.035 54.048 54.000 0.020 0.000 0.853 91 D CB 0.037 40.835 40.800 -0.003 0.000 0.944 91 D HN 0.484 nan 8.370 nan 0.000 0.501 92 Q N -0.233 119.631 119.800 0.107 0.000 2.063 92 Q HA 0.142 4.484 4.340 0.003 0.000 0.245 92 Q C 1.090 177.209 176.000 0.197 0.000 0.828 92 Q CA -0.269 55.611 55.803 0.128 0.000 1.089 92 Q CB 0.724 29.524 28.738 0.103 0.000 1.232 92 Q HN 0.040 nan 8.270 nan 0.000 0.445 93 L N 1.102 122.480 121.223 0.260 0.000 2.079 93 L HA -0.166 4.175 4.340 0.003 0.000 0.210 93 L C 2.212 179.302 176.870 0.367 0.000 1.081 93 L CA 1.946 57.009 54.840 0.372 0.000 0.752 93 L CB -0.028 42.278 42.059 0.413 0.000 0.896 93 L HN 0.268 nan 8.230 nan 0.000 0.433 94 E N -0.727 119.620 120.200 0.244 0.000 2.058 94 E HA -0.208 4.143 4.350 0.003 0.000 0.194 94 E C 1.984 178.700 176.600 0.194 0.000 0.997 94 E CA 1.926 58.445 56.400 0.199 0.000 0.801 94 E CB -0.195 29.572 29.700 0.111 0.000 0.746 94 E HN 0.540 nan 8.360 nan 0.000 0.450 95 T N 0.819 115.462 114.554 0.148 0.000 2.720 95 T HA -0.133 4.219 4.350 0.003 0.000 0.268 95 T C 2.031 176.793 174.700 0.103 0.000 1.037 95 T CA 1.441 63.606 62.100 0.108 0.000 1.144 95 T CB -0.270 68.650 68.868 0.087 0.000 0.864 95 T HN 0.010 nan 8.240 nan 0.000 0.444 96 V N -0.024 119.965 119.914 0.125 0.000 2.343 96 V HA -0.149 3.972 4.120 0.003 0.000 0.247 96 V C 1.981 178.057 176.094 -0.029 0.000 1.051 96 V CA 1.502 63.825 62.300 0.038 0.000 1.036 96 V CB -0.686 31.164 31.823 0.045 0.000 0.654 96 V HN 0.523 nan 8.190 nan 0.000 0.451 97 Y N 0.012 120.347 120.300 0.057 0.000 2.571 97 Y HA 0.109 4.660 4.550 0.002 0.000 0.294 97 Y C 2.176 178.093 175.900 0.029 0.000 1.141 97 Y CA 0.790 58.914 58.100 0.039 0.000 1.308 97 Y CB -0.236 38.250 38.460 0.043 0.000 1.002 97 Y HN 0.218 nan 8.280 nan 0.000 0.551 98 A N -0.446 122.460 122.820 0.144 0.000 2.337 98 A HA 0.401 4.723 4.320 0.003 0.000 0.227 98 A C 1.848 179.461 177.584 0.047 0.000 1.259 98 A CA 0.507 52.599 52.037 0.092 0.000 0.870 98 A CB -1.069 17.980 19.000 0.081 0.000 0.927 98 A HN 0.457 nan 8.150 nan 0.000 0.497 99 G N -0.509 108.304 108.800 0.021 0.000 2.341 99 G HA2 -0.245 3.717 3.960 0.003 0.000 0.292 99 G HA3 -0.245 3.717 3.960 0.003 0.000 0.292 99 G C 0.406 175.305 174.900 -0.001 0.000 1.021 99 G CA 0.776 45.871 45.100 -0.008 0.000 0.905 99 G HN 0.619 nan 8.290 nan 0.000 0.508 100 L N -1.532 119.696 121.223 0.009 0.000 3.016 100 L HA 0.584 4.926 4.340 0.003 0.000 0.267 100 L C 0.154 177.030 176.870 0.009 0.000 1.182 100 L CA -0.276 54.571 54.840 0.012 0.000 0.997 100 L CB 0.673 42.746 42.059 0.024 0.000 1.354 100 L HN 0.289 nan 8.230 nan 0.000 0.569 101 L N -0.455 120.769 121.223 0.000 0.000 2.591 101 L HA 0.444 4.785 4.340 0.003 0.000 0.257 101 L C -1.240 175.613 176.870 -0.029 0.000 0.935 101 L CA -0.265 54.574 54.840 -0.001 0.000 0.873 101 L CB 1.999 44.074 42.059 0.028 0.000 1.397 101 L HN -0.140 nan 8.230 nan 0.000 0.414 102 E N 4.223 124.401 120.200 -0.038 0.000 2.266 102 E HA 0.376 4.727 4.350 0.003 0.000 0.277 102 E C -2.059 174.493 176.600 -0.080 0.000 1.018 102 E CA -1.654 54.700 56.400 -0.075 0.000 0.840 102 E CB 1.331 30.989 29.700 -0.068 0.000 1.082 102 E HN 0.459 nan 8.360 nan 0.000 0.395 103 P HA -0.048 nan 4.420 nan 0.000 0.242 103 P C -0.514 176.712 177.300 -0.123 0.000 1.198 103 P CA 0.480 63.429 63.100 -0.252 0.000 0.756 103 P CB 0.216 31.542 31.700 -0.624 0.000 0.911 108 T N 0.721 115.285 114.554 0.016 0.000 2.996 108 T HA -0.107 4.245 4.350 0.003 0.000 0.271 108 T C 0.204 174.921 174.700 0.027 0.000 1.126 108 T CA 1.224 63.336 62.100 0.019 0.000 1.103 108 T CB -0.229 68.649 68.868 0.017 0.000 0.870 108 T HN 0.159 nan 8.240 nan 0.000 0.528 109 K N 2.325 122.745 120.400 0.033 0.000 2.183 109 K HA 0.247 4.568 4.320 0.003 0.000 0.272 109 K C 0.338 176.971 176.600 0.053 0.000 1.113 109 K CA 0.022 56.337 56.287 0.046 0.000 0.949 109 K CB 0.469 33.002 32.500 0.056 0.000 1.365 109 K HN 0.219 nan 8.250 nan 0.000 0.420 110 E N 2.292 122.525 120.200 0.055 0.000 2.336 110 E HA 0.039 4.391 4.350 0.003 0.000 0.214 110 E C -0.694 175.966 176.600 0.100 0.000 1.144 110 E CA -0.228 56.212 56.400 0.065 0.000 1.294 110 E CB 0.193 29.925 29.700 0.054 0.000 1.263 110 E HN 0.242 nan 8.360 nan 0.000 0.439 111 V N 3.918 123.896 119.914 0.107 0.000 3.266 111 V HA -0.296 3.825 4.120 0.003 0.000 0.279 111 V C 0.512 176.704 176.094 0.165 0.000 1.206 111 V CA 0.919 63.295 62.300 0.127 0.000 1.291 111 V CB -1.498 30.410 31.823 0.142 0.000 0.753 111 V HN 0.513 nan 8.190 nan 0.000 0.385 112 N N 6.458 125.238 118.700 0.133 0.000 2.479 112 N HA 0.095 4.836 4.740 0.003 0.000 0.257 112 N C -1.710 173.905 175.510 0.176 0.000 1.232 112 N CA -1.546 51.591 53.050 0.145 0.000 0.920 112 N CB 0.593 39.136 38.487 0.093 0.000 1.105 112 N HN 0.188 nan 8.380 nan 0.000 0.444 113 P HA -0.197 nan 4.420 nan 0.000 0.216 113 P C 1.549 178.979 177.300 0.217 0.000 1.153 113 P CA 2.147 65.414 63.100 0.279 0.000 0.858 113 P CB -0.053 31.769 31.700 0.204 0.000 0.789 114 S N -1.292 114.465 115.700 0.095 0.000 2.440 114 S HA -0.197 4.274 4.470 0.003 0.000 0.238 114 S C 1.855 176.480 174.600 0.042 0.000 1.010 114 S CA 0.976 59.193 58.200 0.029 0.000 0.972 114 S CB -0.992 62.209 63.200 0.001 0.000 0.774 114 S HN 0.135 nan 8.310 nan 0.000 0.501 115 Q N 0.699 120.540 119.800 0.068 0.000 2.432 115 Q HA 0.286 4.627 4.340 0.003 0.000 0.205 115 Q C 0.551 176.581 176.000 0.050 0.000 0.945 115 Q CA 0.215 56.048 55.803 0.050 0.000 0.924 115 Q CB -0.080 28.689 28.738 0.052 0.000 1.016 115 Q HN 0.897 nan 8.270 nan 0.000 0.503 116 I N -1.872 118.748 120.570 0.084 0.000 2.359 116 I HA 0.230 4.402 4.170 0.003 0.000 0.294 116 I C 0.270 176.448 176.117 0.102 0.000 0.987 116 I CA -0.180 61.155 61.300 0.059 0.000 1.225 116 I CB 1.199 39.197 38.000 -0.004 0.000 1.366 116 I HN -0.223 nan 8.210 nan 0.000 0.466 117 D N 5.158 125.582 120.400 0.039 0.000 2.346 117 D HA 0.156 4.797 4.640 0.003 0.000 0.206 117 D C 0.244 176.582 176.300 0.063 0.000 1.001 117 D CA 0.689 54.711 54.000 0.036 0.000 0.871 117 D CB 0.756 41.543 40.800 -0.021 0.000 0.943 117 D HN 0.445 nan 8.370 nan 0.000 0.518 121 V N 7.625 127.602 119.914 0.105 0.000 2.407 121 V HA 0.490 4.612 4.120 0.003 0.000 0.278 121 V C -1.846 174.247 176.094 -0.001 0.000 1.037 121 V CA -1.262 61.054 62.300 0.027 0.000 0.900 121 V CB 1.656 33.571 31.823 0.153 0.000 0.983 121 V HN 0.509 nan 8.190 nan 0.000 0.459 122 P HA 0.632 nan 4.420 nan 0.000 0.278 122 P C -0.188 177.258 177.300 0.244 0.000 1.258 122 P CA -0.098 63.069 63.100 0.112 0.000 0.811 122 P CB 2.054 33.802 31.700 0.080 0.000 1.063 123 G N -0.954 108.050 108.800 0.340 0.000 2.489 123 G HA2 0.348 4.309 3.960 0.003 0.000 0.291 123 G HA3 0.348 4.309 3.960 0.003 0.000 0.291 123 G C -0.113 174.621 174.900 -0.278 0.000 1.487 123 G CA -0.561 44.449 45.100 -0.150 0.000 0.795 123 G HN 0.213 nan 8.290 nan 0.000 0.513 124 V N -0.861 118.678 119.914 -0.625 0.000 2.788 124 V HA 0.215 4.337 4.120 0.003 0.000 0.241 124 V C 0.711 176.731 176.094 -0.124 0.000 1.083 124 V CA 0.787 62.869 62.300 -0.362 0.000 1.103 124 V CB 0.288 31.829 31.823 -0.470 0.000 0.800 124 V HN 0.744 nan 8.190 nan 0.000 0.476 125 C N -0.189 118.935 119.300 -0.294 0.000 2.626 125 C HA 0.757 5.218 4.460 0.003 0.000 0.310 125 C C -0.808 174.015 174.990 -0.278 0.000 1.191 125 C CA -0.980 58.019 59.018 -0.032 0.000 1.517 125 C CB 1.090 28.818 27.740 -0.019 0.000 2.102 125 C HN 0.321 nan 8.230 nan 0.000 0.479 126 F N 0.945 120.994 119.950 0.166 0.000 2.593 126 F HA 0.528 5.057 4.527 0.003 0.000 0.320 126 F C 0.156 176.050 175.800 0.156 0.000 1.060 126 F CA -0.462 57.606 58.000 0.113 0.000 0.940 126 F CB 1.168 40.195 39.000 0.045 0.000 1.268 126 F HN 0.429 nan 8.300 nan 0.000 0.475 127 D N -0.112 120.483 120.400 0.324 0.000 2.326 127 D HA 0.370 5.011 4.640 0.003 0.000 0.248 127 D C 0.718 177.148 176.300 0.217 0.000 1.001 127 D CA -0.362 53.788 54.000 0.250 0.000 0.961 127 D CB 2.354 43.305 40.800 0.252 0.000 1.183 127 D HN 0.243 nan 8.370 nan 0.000 0.502 128 V N 1.881 121.898 119.914 0.171 0.000 3.078 128 V HA -0.097 4.025 4.120 0.003 0.000 0.265 128 V C 1.133 177.301 176.094 0.123 0.000 1.122 128 V CA 1.320 63.690 62.300 0.117 0.000 1.141 128 V CB -0.799 31.081 31.823 0.095 0.000 0.735 128 V HN 0.484 nan 8.190 nan 0.000 0.498 129 N N -0.138 118.673 118.700 0.186 0.000 2.214 129 N HA 0.344 5.086 4.740 0.003 0.000 0.214 129 N C 1.243 176.804 175.510 0.084 0.000 1.132 129 N CA 0.526 53.687 53.050 0.185 0.000 0.856 129 N CB 0.962 39.640 38.487 0.318 0.000 1.020 129 N HN 0.489 nan 8.380 nan 0.000 0.509 130 G N 0.455 109.306 108.800 0.085 0.000 2.141 130 G HA2 -0.260 3.702 3.960 0.003 0.000 0.231 130 G HA3 -0.260 3.702 3.960 0.003 0.000 0.231 130 G C -0.194 174.638 174.900 -0.113 0.000 0.984 130 G CA -0.416 44.679 45.100 -0.008 0.000 0.660 130 G HN 0.187 nan 8.290 nan 0.000 0.525 131 F N 1.288 121.307 119.950 0.116 0.000 2.379 131 F HA 0.745 5.275 4.527 0.004 0.000 0.332 131 F C 1.153 176.923 175.800 -0.049 0.000 1.096 131 F CA -0.291 57.729 58.000 0.034 0.000 1.105 131 F CB 1.106 40.086 39.000 -0.034 0.000 1.189 131 F HN 0.359 nan 8.300 nan 0.000 0.515 132 R N 0.420 120.925 120.500 0.008 0.000 2.808 132 R HA 0.817 5.158 4.340 0.003 0.000 0.272 132 R C -2.191 173.943 176.300 -0.276 0.000 0.995 132 R CA -1.039 54.839 56.100 -0.370 0.000 0.917 132 R CB 1.431 31.285 30.300 -0.743 0.000 1.217 132 R HN 0.359 nan 8.270 nan 0.000 0.471 133 V N 2.178 121.851 119.914 -0.402 0.000 2.348 133 V HA 0.338 4.460 4.120 0.003 0.000 0.270 133 V C 0.922 176.796 176.094 -0.367 0.000 1.037 133 V CA 0.003 62.125 62.300 -0.296 0.000 0.872 133 V CB 0.939 32.599 31.823 -0.273 0.000 1.002 133 V HN 0.927 nan 8.190 nan 0.000 0.464 134 G N 2.941 111.604 108.800 -0.229 0.000 2.583 134 G HA2 0.187 4.148 3.960 0.003 0.000 0.275 134 G HA3 0.187 4.148 3.960 0.003 0.000 0.275 134 G C 0.151 174.884 174.900 -0.279 0.000 1.342 134 G CA -0.085 44.903 45.100 -0.186 0.000 1.030 134 G HN 0.593 nan 8.290 nan 0.000 0.520 135 F N -0.216 119.743 119.950 0.015 0.000 2.727 135 F HA 0.328 4.856 4.527 0.002 0.000 0.302 135 F C 1.979 177.791 175.800 0.020 0.000 1.097 135 F CA 0.754 58.768 58.000 0.023 0.000 1.330 135 F CB 0.890 39.920 39.000 0.050 0.000 1.084 135 F HN 0.725 nan 8.300 nan 0.000 0.578 136 G N -0.182 108.700 108.800 0.136 0.000 2.238 136 G HA2 -0.260 3.701 3.960 0.003 0.000 0.217 136 G HA3 -0.260 3.701 3.960 0.003 0.000 0.217 136 G C 1.418 176.345 174.900 0.045 0.000 0.996 136 G CA 0.014 45.155 45.100 0.068 0.000 0.632 136 G HN 0.532 nan 8.290 nan 0.000 0.503 137 G N 0.218 109.086 108.800 0.112 0.000 2.484 137 G HA2 0.363 4.325 3.960 0.003 0.000 0.215 137 G HA3 0.363 4.325 3.960 0.003 0.000 0.215 137 G C 1.951 176.664 174.900 -0.312 0.000 1.219 137 G CA 2.866 47.962 45.100 -0.006 0.000 0.791 137 G HN 2.170 nan 8.290 nan 0.000 0.550 138 G N -1.843 106.862 108.800 -0.158 0.000 2.184 138 G HA2 -0.246 3.715 3.960 0.003 0.000 0.206 138 G HA3 -0.246 3.715 3.960 0.003 0.000 0.206 138 G C 0.908 175.717 174.900 -0.152 0.000 0.995 138 G CA 0.725 45.721 45.100 -0.174 0.000 0.651 138 G HN 0.492 nan 8.290 nan 0.000 0.511 139 Y N -0.466 119.903 120.300 0.116 0.000 2.130 139 Y HA 0.127 4.678 4.550 0.002 0.000 0.287 139 Y C 2.549 178.510 175.900 0.101 0.000 1.124 139 Y CA 1.681 59.820 58.100 0.065 0.000 1.118 139 Y CB -0.432 38.015 38.460 -0.023 0.000 0.994 139 Y HN 0.231 nan 8.280 nan 0.000 0.497 140 Y N 0.343 120.828 120.300 0.307 0.000 2.651 140 Y HA -0.194 4.357 4.550 0.001 0.000 0.296 140 Y C 1.726 177.771 175.900 0.240 0.000 1.150 140 Y CA 1.325 59.592 58.100 0.280 0.000 1.348 140 Y CB -0.343 38.270 38.460 0.256 0.000 0.983 140 Y HN 0.239 nan 8.280 nan 0.000 0.555 141 D N -0.572 120.009 120.400 0.302 0.000 2.305 141 D HA -0.057 4.584 4.640 0.003 0.000 0.206 141 D C 2.233 178.658 176.300 0.209 0.000 0.974 141 D CA 0.716 54.852 54.000 0.226 0.000 0.871 141 D CB 0.192 41.082 40.800 0.150 0.000 0.947 141 D HN 0.170 nan 8.370 nan 0.000 0.516 142 R N -1.638 118.983 120.500 0.203 0.000 2.191 142 R HA 0.014 4.355 4.340 0.003 0.000 0.196 142 R C 1.584 178.008 176.300 0.208 0.000 0.991 142 R CA 0.004 56.213 56.100 0.182 0.000 1.075 142 R CB -0.269 30.115 30.300 0.139 0.000 1.040 142 R HN 0.137 nan 8.270 nan 0.000 0.526 143 Y N 1.217 121.579 120.300 0.104 0.000 2.403 143 Y HA -0.068 4.484 4.550 0.002 0.000 0.291 143 Y C 1.500 177.494 175.900 0.157 0.000 1.143 143 Y CA 1.288 59.444 58.100 0.092 0.000 1.257 143 Y CB 0.130 38.584 38.460 -0.010 0.000 0.984 143 Y HN 0.065 nan 8.280 nan 0.000 0.550 144 L N -1.562 119.811 121.223 0.250 0.000 2.240 144 L HA -0.123 4.218 4.340 0.003 0.000 0.211 144 L C 2.056 179.046 176.870 0.199 0.000 1.106 144 L CA 1.006 56.003 54.840 0.263 0.000 0.793 144 L CB -0.379 41.864 42.059 0.307 0.000 0.927 144 L HN 0.005 nan 8.230 nan 0.000 0.446 145 S N -0.801 114.988 115.700 0.148 0.000 2.603 145 S HA -0.078 4.394 4.470 0.003 0.000 0.220 145 S C 1.537 176.171 174.600 0.057 0.000 0.967 145 S CA 0.487 58.757 58.200 0.116 0.000 0.920 145 S CB 0.158 63.428 63.200 0.118 0.000 0.773 145 S HN 0.318 nan 8.310 nan 0.000 0.529 146 E N -0.179 120.020 120.200 -0.002 0.000 2.413 146 E HA 0.210 4.562 4.350 0.003 0.000 0.203 146 E C -0.100 176.446 176.600 -0.090 0.000 0.957 146 E CA -0.096 56.254 56.400 -0.083 0.000 0.950 146 E CB 0.234 29.813 29.700 -0.202 0.000 0.957 146 E HN 0.452 nan 8.360 nan 0.000 0.497 147 Y N 1.249 121.422 120.300 -0.212 0.000 2.376 147 Y HA 0.298 4.850 4.550 0.004 0.000 0.325 147 Y C -0.022 175.852 175.900 -0.044 0.000 1.199 147 Y CA -0.245 57.763 58.100 -0.154 0.000 1.206 147 Y CB 1.019 39.407 38.460 -0.119 0.000 1.229 147 Y HN 0.040 nan 8.280 nan 0.000 0.480 148 E N 1.840 121.619 120.200 -0.703 0.000 3.085 148 E HA 0.317 4.668 4.350 0.003 0.000 0.179 148 E C 0.109 176.307 176.600 -0.671 0.000 0.951 148 E CA -0.193 55.924 56.400 -0.471 0.000 1.326 148 E CB 0.114 29.674 29.700 -0.234 0.000 1.043 148 E HN 0.711 nan 8.360 nan 0.000 0.457 149 G N 1.059 109.048 108.800 -1.353 0.000 2.782 149 G HA2 0.320 4.281 3.960 0.003 0.000 0.201 149 G HA3 0.320 4.281 3.960 0.003 0.000 0.201 149 G C -0.336 174.342 174.900 -0.370 0.000 1.374 149 G CA -0.672 43.972 45.100 -0.760 0.000 1.039 149 G HN -0.103 nan 8.290 nan 0.000 0.576 150 K N 1.186 121.527 120.400 -0.099 0.000 2.234 150 K HA 0.412 4.734 4.320 0.003 0.000 0.282 150 K C -0.089 176.543 176.600 0.053 0.000 1.039 150 K CA -0.129 56.086 56.287 -0.119 0.000 0.928 150 K CB 1.111 33.583 32.500 -0.047 0.000 1.039 150 K HN 0.673 nan 8.250 nan 0.000 0.470 151 T N -1.209 113.306 114.554 -0.066 0.000 2.841 151 T HA 0.700 5.051 4.350 0.003 0.000 0.283 151 T C -0.073 174.695 174.700 0.113 0.000 1.000 151 T CA -0.818 61.342 62.100 0.100 0.000 0.977 151 T CB 1.228 70.228 68.868 0.219 0.000 0.979 151 T HN 0.283 nan 8.240 nan 0.000 0.446 152 V N -0.810 119.169 119.914 0.108 0.000 3.114 152 V HA 0.947 5.068 4.120 0.003 0.000 0.308 152 V C -0.646 175.472 176.094 0.041 0.000 1.168 152 V CA -0.896 61.447 62.300 0.070 0.000 1.015 152 V CB 1.857 33.717 31.823 0.061 0.000 1.050 152 V HN 1.015 nan 8.190 nan 0.000 0.433 153 S N 2.403 118.073 115.700 -0.049 0.000 2.614 153 S HA 0.721 5.193 4.470 0.003 0.000 0.288 153 S C -0.793 173.652 174.600 -0.259 0.000 1.137 153 S CA -0.573 57.536 58.200 -0.151 0.000 0.992 153 S CB 1.295 64.331 63.200 -0.273 0.000 1.026 153 S HN 0.748 nan 8.310 nan 0.000 0.486 154 L N 5.482 126.586 121.223 -0.198 0.000 2.275 154 L HA 0.662 5.004 4.340 0.003 0.000 0.288 154 L C -0.732 175.988 176.870 -0.250 0.000 1.046 154 L CA -0.736 53.978 54.840 -0.209 0.000 0.805 154 L CB 0.714 42.689 42.059 -0.141 0.000 1.193 154 L HN 0.417 nan 8.230 nan 0.000 0.426 155 L N 1.903 122.956 121.223 -0.284 0.000 2.582 155 L HA 0.548 4.889 4.340 0.003 0.000 0.257 155 L C -1.022 175.741 176.870 -0.178 0.000 0.974 155 L CA -0.838 53.864 54.840 -0.229 0.000 0.851 155 L CB 1.227 43.076 42.059 -0.350 0.000 1.424 155 L HN 0.237 nan 8.230 nan 0.000 0.412 156 L N 1.349 122.504 121.223 -0.114 0.000 2.472 156 L HA 0.248 4.590 4.340 0.003 0.000 0.260 156 L C 1.742 178.538 176.870 -0.123 0.000 1.209 156 L CA 0.297 55.074 54.840 -0.106 0.000 0.817 156 L CB 0.352 42.370 42.059 -0.068 0.000 1.106 156 L HN 0.917 nan 8.230 nan 0.000 0.479 157 E N 1.014 121.139 120.200 -0.126 0.000 2.204 157 E HA -0.139 4.213 4.350 0.003 0.000 0.194 157 E C 1.830 178.304 176.600 -0.210 0.000 0.989 157 E CA 1.043 57.350 56.400 -0.154 0.000 0.824 157 E CB -0.014 29.612 29.700 -0.123 0.000 0.756 157 E HN 0.788 nan 8.360 nan 0.000 0.477 158 C N -0.277 118.925 119.300 -0.164 0.000 2.511 158 C HA 0.178 4.639 4.460 0.003 0.000 0.277 158 C C 1.736 176.588 174.990 -0.230 0.000 1.451 158 C CA -0.273 58.635 59.018 -0.183 0.000 1.735 158 C CB -1.022 26.679 27.740 -0.066 0.000 1.704 158 C HN 0.253 nan 8.230 nan 0.000 0.571 159 Q N -0.615 119.060 119.800 -0.208 0.000 2.246 159 Q HA 0.317 4.659 4.340 0.003 0.000 0.222 159 Q C -0.067 175.866 176.000 -0.111 0.000 0.851 159 Q CA -0.216 55.570 55.803 -0.028 0.000 0.945 159 Q CB 0.595 29.405 28.738 0.120 0.000 1.122 159 Q HN 0.587 nan 8.270 nan 0.000 0.508 160 L N 0.697 121.675 121.223 -0.408 0.000 2.282 160 L HA 0.491 4.832 4.340 0.003 0.000 0.288 160 L C -1.202 175.309 176.870 -0.598 0.000 1.033 160 L CA -0.137 54.535 54.840 -0.279 0.000 0.807 160 L CB 0.433 42.391 42.059 -0.169 0.000 1.209 160 L HN -0.150 nan 8.230 nan 0.000 0.423 161 F N 2.465 122.458 119.950 0.072 0.000 2.664 161 F HA 0.660 5.189 4.527 0.003 0.000 0.329 161 F C 1.158 176.998 175.800 0.066 0.000 1.090 161 F CA -0.206 57.826 58.000 0.054 0.000 0.978 161 F CB 1.224 40.248 39.000 0.040 0.000 1.378 161 F HN 0.517 nan 8.300 nan 0.000 0.495 162 A N -0.329 122.666 122.820 0.292 0.000 1.873 162 A HA -0.057 4.264 4.320 0.003 0.000 0.215 162 A C 0.110 177.838 177.584 0.239 0.000 1.186 162 A CA 1.949 54.109 52.037 0.204 0.000 0.616 162 A CB -0.685 18.414 19.000 0.166 0.000 0.823 162 A HN 0.775 nan 8.150 nan 0.000 0.442 163 H N -3.019 116.118 119.070 0.112 0.000 2.996 163 H HA 0.611 5.169 4.556 0.002 0.000 0.368 163 H C -1.802 173.544 175.328 0.030 0.000 1.185 163 H CA -0.558 55.524 56.048 0.057 0.000 1.160 163 H CB 1.909 31.675 29.762 0.006 0.000 1.820 163 H HN 0.020 nan 8.280 nan 0.000 0.547 164 V N 5.210 124.740 119.914 -0.640 0.000 2.638 164 V HA 0.328 4.450 4.120 0.003 0.000 0.306 164 V C -2.219 173.570 176.094 -0.508 0.000 1.052 164 V CA -1.972 60.090 62.300 -0.396 0.000 0.885 164 V CB 1.788 33.505 31.823 -0.178 0.000 0.999 164 V HN 0.828 nan 8.190 nan 0.000 0.424 165 P HA -0.029 nan 4.420 nan 0.000 0.249 165 P C -0.185 177.007 177.300 -0.180 0.000 1.140 165 P CA 0.450 63.457 63.100 -0.155 0.000 0.803 165 P CB -0.015 31.625 31.700 -0.099 0.000 0.745 166 R N 3.516 123.896 120.500 -0.199 0.000 2.560 166 R HA 0.673 5.014 4.340 0.003 0.000 0.270 166 R C -0.637 175.609 176.300 -0.090 0.000 1.074 166 R CA -0.727 55.233 56.100 -0.234 0.000 1.140 166 R CB 0.815 30.908 30.300 -0.346 0.000 1.073 166 R HN 0.291 nan 8.270 nan 0.000 0.527 167 L N 0.627 121.829 121.223 -0.035 0.000 2.393 167 L HA 0.382 4.724 4.340 0.003 0.000 0.260 167 L C -1.733 175.184 176.870 0.079 0.000 1.002 167 L CA -2.450 52.419 54.840 0.048 0.000 0.818 167 L CB 3.328 45.441 42.059 0.091 0.000 1.369 167 L HN 0.619 nan 8.230 nan 0.000 0.412 168 P HA -0.086 nan 4.420 nan 0.000 0.236 168 P C 0.258 177.430 177.300 -0.213 0.000 1.172 168 P CA 1.177 64.260 63.100 -0.029 0.000 0.759 168 P CB 0.093 31.771 31.700 -0.037 0.000 0.843 169 H N -2.538 116.564 119.070 0.053 0.000 3.233 169 H HA 0.201 4.759 4.556 0.003 0.000 0.263 169 H C 0.047 175.445 175.328 0.117 0.000 1.168 169 H CA -0.531 55.561 56.048 0.073 0.000 1.159 169 H CB -0.034 29.762 29.762 0.057 0.000 1.593 169 H HN 0.011 nan 8.280 nan 0.000 0.580 170 D N 1.543 122.090 120.400 0.245 0.000 2.401 170 D HA 0.103 4.744 4.640 0.003 0.000 0.254 170 D C -0.099 176.424 176.300 0.371 0.000 1.192 170 D CA 0.085 54.272 54.000 0.311 0.000 0.885 170 D CB 1.191 42.203 40.800 0.352 0.000 1.147 170 D HN 0.185 nan 8.370 nan 0.000 0.478 171 I N 4.732 125.449 120.570 0.245 0.000 2.362 171 I HA 0.309 4.480 4.170 0.003 0.000 0.289 171 I C -2.456 173.628 176.117 -0.055 0.000 0.994 171 I CA -2.546 58.834 61.300 0.134 0.000 1.158 171 I CB 1.670 39.776 38.000 0.178 0.000 1.315 171 I HN 0.086 nan 8.210 nan 0.000 0.451 172 P HA 0.095 nan 4.420 nan 0.000 0.274 172 P C -0.680 176.552 177.300 -0.113 0.000 1.237 172 P CA -0.186 62.574 63.100 -0.566 0.000 0.793 172 P CB 1.439 32.552 31.700 -0.978 0.000 0.977 173 V N 2.455 122.355 119.914 -0.022 0.000 2.607 173 V HA 0.076 4.197 4.120 0.003 0.000 0.289 173 V C 1.401 177.543 176.094 0.081 0.000 1.053 173 V CA 0.194 62.579 62.300 0.143 0.000 0.996 173 V CB 0.349 32.291 31.823 0.198 0.000 0.995 173 V HN 0.495 nan 8.190 nan 0.000 0.476 174 H N 3.559 122.631 119.070 0.003 0.000 2.326 174 H HA 0.155 4.712 4.556 0.002 0.000 0.301 174 H C 0.589 175.899 175.328 -0.031 0.000 1.081 174 H CA 1.620 57.639 56.048 -0.048 0.000 1.334 174 H CB 0.050 29.764 29.762 -0.080 0.000 1.385 174 H HN 0.504 nan 8.280 nan 0.000 0.504 175 K N 0.416 120.881 120.400 0.110 0.000 2.318 175 K HA 0.486 4.808 4.320 0.003 0.000 0.249 175 K C -1.210 175.369 176.600 -0.034 0.000 0.942 175 K CA -0.555 55.746 56.287 0.025 0.000 0.808 175 K CB 2.454 34.967 32.500 0.021 0.000 1.189 175 K HN -0.048 nan 8.250 nan 0.000 0.428 176 L N 4.101 125.274 121.223 -0.084 0.000 2.342 176 L HA 0.457 4.798 4.340 0.003 0.000 0.276 176 L C -0.728 176.027 176.870 -0.193 0.000 0.997 176 L CA -0.976 53.765 54.840 -0.165 0.000 0.838 176 L CB 1.144 43.115 42.059 -0.147 0.000 1.224 176 L HN 0.541 nan 8.230 nan 0.000 0.416 177 I N 1.686 122.127 120.570 -0.215 0.000 2.354 177 I HA 0.684 4.855 4.170 0.003 0.000 0.292 177 I C -0.133 175.846 176.117 -0.231 0.000 0.989 177 I CA 0.579 61.743 61.300 -0.227 0.000 1.188 177 I CB 1.923 39.819 38.000 -0.174 0.000 1.342 177 I HN 0.464 nan 8.210 nan 0.000 0.457 178 T N 4.043 118.458 114.554 -0.231 0.000 2.910 178 T HA 0.319 4.671 4.350 0.003 0.000 0.287 178 T C 0.843 175.486 174.700 -0.096 0.000 1.050 178 T CA -0.081 61.911 62.100 -0.179 0.000 1.011 178 T CB 1.151 69.915 68.868 -0.173 0.000 1.195 178 T HN 0.782 nan 8.240 nan 0.000 0.540 179 E N 0.767 120.922 120.200 -0.076 0.000 2.338 179 E HA -0.127 4.224 4.350 0.003 0.000 0.197 179 E C 0.712 177.351 176.600 0.066 0.000 1.007 179 E CA 1.322 57.714 56.400 -0.012 0.000 0.849 179 E CB 0.043 29.701 29.700 -0.069 0.000 0.774 179 E HN 0.588 nan 8.360 nan 0.000 0.506 180 D N 1.044 121.443 120.400 -0.002 0.000 2.379 180 D HA 0.037 4.679 4.640 0.003 0.000 0.218 180 D C 1.083 177.353 176.300 -0.049 0.000 1.006 180 D CA 0.632 54.631 54.000 -0.002 0.000 0.893 180 D CB 0.581 41.352 40.800 -0.048 0.000 1.019 180 D HN 0.337 nan 8.370 nan 0.000 0.503 181 R N -0.995 119.369 120.500 -0.227 0.000 3.452 181 R HA 0.494 4.836 4.340 0.003 0.000 0.260 181 R C -1.292 174.631 176.300 -0.628 0.000 1.023 181 R CA -0.790 55.046 56.100 -0.440 0.000 0.877 181 R CB 0.957 31.118 30.300 -0.231 0.000 1.574 181 R HN -0.034 nan 8.270 nan 0.000 0.409 182 I N 0.533 120.819 120.570 -0.472 0.000 2.752 182 I HA 0.568 4.740 4.170 0.003 0.000 0.295 182 I C -1.705 174.287 176.117 -0.208 0.000 1.219 182 I CA -1.189 59.890 61.300 -0.368 0.000 1.030 182 I CB 2.258 40.017 38.000 -0.401 0.000 1.259 182 I HN 0.584 nan 8.210 nan 0.000 0.423 183 I N 5.173 125.652 120.570 -0.151 0.000 2.608 183 I HA 0.440 4.612 4.170 0.003 0.000 0.295 183 I C -0.315 175.769 176.117 -0.055 0.000 1.049 183 I CA -0.521 60.725 61.300 -0.090 0.000 1.063 183 I CB 2.321 40.277 38.000 -0.072 0.000 1.248 183 I HN 0.449 nan 8.210 nan 0.000 0.424 184 S N 3.013 118.696 115.700 -0.029 0.000 2.638 184 S HA 0.845 5.317 4.470 0.003 0.000 0.298 184 S C -0.461 174.144 174.600 0.007 0.000 1.111 184 S CA -0.480 57.715 58.200 -0.007 0.000 1.027 184 S CB 1.816 65.015 63.200 -0.002 0.000 1.064 184 S HN 0.888 nan 8.310 nan 0.000 0.525 185 C N 0.324 119.629 119.300 0.008 0.000 3.301 185 C HA 0.607 5.069 4.460 0.003 0.000 0.324 185 C C -1.005 173.973 174.990 -0.020 0.000 1.543 185 C CA -1.062 57.971 59.018 0.025 0.000 1.114 185 C CB -0.332 27.428 27.740 0.034 0.000 1.760 185 C HN 0.687 nan 8.230 nan 0.000 0.402 186 F N 0.000 119.846 119.950 -0.173 0.000 2.286 186 F HA 0.000 4.530 4.527 0.006 0.000 0.279 186 F CA 0.000 57.793 58.000 -0.345 0.000 1.383 186 F CB 0.000 38.873 39.000 -0.213 0.000 1.145 186 F HN 0.000 nan 8.300 nan 0.000 0.574