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 3hfa_1_B DATA FIRST_RESID 9 DATA SEQUENCE MEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAXXXXXXXX XXXXLGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.309 176.300 0.015 0.000 1.140 9 M CA 0.000 55.303 55.300 0.006 0.000 0.988 9 M CB 0.000 32.606 32.600 0.010 0.000 1.302 10 E N 1.029 121.242 120.200 0.021 0.000 2.077 10 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 10 E C 1.676 178.295 176.600 0.031 0.000 0.989 10 E CA 2.407 58.827 56.400 0.032 0.000 0.800 10 E CB -0.115 29.602 29.700 0.028 0.000 0.746 10 E HN 0.640 nan 8.360 nan 0.000 0.452 11 Q N -0.062 119.749 119.800 0.019 0.000 2.084 11 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 11 Q C 2.216 178.221 176.000 0.009 0.000 0.978 11 Q CA 1.343 57.156 55.803 0.016 0.000 0.844 11 Q CB -0.334 28.409 28.738 0.009 0.000 0.898 11 Q HN 0.236 nan 8.270 nan 0.000 0.426 12 A N 0.930 123.747 122.820 -0.004 0.000 1.933 12 A HA -0.152 4.168 4.320 -0.000 0.000 0.218 12 A C 2.107 179.667 177.584 -0.039 0.000 1.175 12 A CA 1.631 53.651 52.037 -0.028 0.000 0.628 12 A CB -0.472 18.504 19.000 -0.040 0.000 0.814 12 A HN 0.360 nan 8.150 nan 0.000 0.444 13 M N -0.303 119.296 119.600 -0.002 0.000 2.117 13 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 13 M C 2.083 178.457 176.300 0.122 0.000 1.065 13 M CA 1.483 56.813 55.300 0.050 0.000 1.114 13 M CB -0.430 32.244 32.600 0.124 0.000 1.361 13 M HN 0.386 nan 8.290 nan 0.000 0.408 14 R N -1.160 119.395 120.500 0.091 0.000 2.115 14 R HA -0.119 4.220 4.340 -0.000 0.000 0.226 14 R C 2.108 178.452 176.300 0.073 0.000 1.100 14 R CA 1.381 57.541 56.100 0.099 0.000 0.980 14 R CB -0.300 30.040 30.300 0.066 0.000 0.875 14 R HN 0.523 nan 8.270 nan 0.000 0.445 15 E N 0.775 120.993 120.200 0.030 0.000 2.230 15 E HA -0.085 4.264 4.350 -0.000 0.000 0.192 15 E C 1.766 178.354 176.600 -0.020 0.000 0.987 15 E CA 0.491 56.893 56.400 0.003 0.000 0.841 15 E CB 0.288 29.980 29.700 -0.013 0.000 0.783 15 E HN 0.213 nan 8.360 nan 0.000 0.481 16 R N -0.144 120.322 120.500 -0.058 0.000 2.153 16 R HA -0.004 4.336 4.340 -0.000 0.000 0.218 16 R C 2.511 178.817 176.300 0.010 0.000 1.072 16 R CA 0.980 56.991 56.100 -0.148 0.000 0.990 16 R CB -0.151 29.867 30.300 -0.469 0.000 0.889 16 R HN 0.016 nan 8.270 nan 0.000 0.452 17 S N 1.040 116.860 115.700 0.201 0.000 2.345 17 S HA -0.184 4.286 4.470 -0.000 0.000 0.220 17 S C 1.909 176.532 174.600 0.040 0.000 1.031 17 S CA 1.433 59.827 58.200 0.323 0.000 0.996 17 S CB -0.044 63.395 63.200 0.397 0.000 0.882 17 S HN 0.223 nan 8.310 nan 0.000 0.445 18 E N 1.183 121.411 120.200 0.047 0.000 2.085 18 E HA -0.114 4.236 4.350 -0.000 0.000 0.194 18 E C 2.012 178.584 176.600 -0.048 0.000 0.994 18 E CA 1.326 57.729 56.400 0.006 0.000 0.801 18 E CB -0.610 29.102 29.700 0.020 0.000 0.743 18 E HN 0.601 nan 8.360 nan 0.000 0.453 19 L N -0.699 120.491 121.223 -0.055 0.000 2.131 19 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 19 L C 2.121 178.921 176.870 -0.116 0.000 1.092 19 L CA 1.545 56.345 54.840 -0.066 0.000 0.759 19 L CB -0.318 41.707 42.059 -0.056 0.000 0.903 19 L HN 0.270 nan 8.230 nan 0.000 0.435 20 A N 1.079 123.763 122.820 -0.227 0.000 1.854 20 A HA -0.206 4.114 4.320 -0.000 0.000 0.214 20 A C 2.253 179.598 177.584 -0.398 0.000 1.192 20 A CA 1.364 53.153 52.037 -0.414 0.000 0.611 20 A CB -0.594 17.863 19.000 -0.906 0.000 0.832 20 A HN 0.618 nan 8.150 nan 0.000 0.442 21 R N 0.042 120.298 120.500 -0.407 0.000 2.103 21 R HA -0.168 4.172 4.340 -0.000 0.000 0.242 21 R C 2.070 178.351 176.300 -0.031 0.000 1.142 21 R CA 1.947 57.992 56.100 -0.092 0.000 0.960 21 R CB -0.509 29.820 30.300 0.048 0.000 0.858 21 R HN 0.446 nan 8.270 nan 0.000 0.439 22 K N 0.398 120.771 120.400 -0.046 0.000 2.057 22 K HA -0.070 4.250 4.320 -0.000 0.000 0.207 22 K C 2.222 178.816 176.600 -0.011 0.000 1.049 22 K CA 1.702 57.979 56.287 -0.017 0.000 0.931 22 K CB -0.435 32.054 32.500 -0.019 0.000 0.714 22 K HN 0.403 nan 8.250 nan 0.000 0.440 23 G N 0.632 109.417 108.800 -0.026 0.000 2.421 23 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.217 23 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.217 23 G C 1.435 176.345 174.900 0.017 0.000 1.143 23 G CA 0.603 45.698 45.100 -0.007 0.000 0.784 23 G HN 0.223 nan 8.290 nan 0.000 0.541 24 I N 1.267 121.849 120.570 0.020 0.000 2.193 24 I HA -0.083 4.087 4.170 -0.000 0.000 0.240 24 I C 3.216 179.364 176.117 0.051 0.000 1.084 24 I CA 0.931 62.264 61.300 0.056 0.000 1.365 24 I CB -0.172 37.882 38.000 0.089 0.000 1.064 24 I HN 0.204 nan 8.210 nan 0.000 0.410 25 A N 0.398 123.243 122.820 0.042 0.000 2.076 25 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 25 A C 2.345 179.948 177.584 0.031 0.000 1.160 25 A CA 1.543 53.603 52.037 0.038 0.000 0.653 25 A CB -0.711 18.309 19.000 0.035 0.000 0.801 25 A HN 0.366 nan 8.150 nan 0.000 0.455 26 R N -0.924 119.593 120.500 0.029 0.000 2.275 26 R HA 0.245 4.585 4.340 -0.000 0.000 0.199 26 R C 0.782 177.103 176.300 0.035 0.000 0.989 26 R CA 0.609 56.725 56.100 0.026 0.000 1.016 26 R CB -0.149 30.163 30.300 0.020 0.000 0.918 26 R HN 0.491 nan 8.270 nan 0.000 0.473 27 A N 0.781 123.629 122.820 0.045 0.000 2.269 27 A HA 0.365 4.685 4.320 -0.000 0.000 0.319 27 A C -0.692 176.922 177.584 0.050 0.000 1.110 27 A CA -0.646 51.427 52.037 0.060 0.000 0.847 27 A CB 0.643 19.694 19.000 0.085 0.000 1.161 27 A HN 0.213 nan 8.150 nan 0.000 0.497 28 K N 0.907 121.339 120.400 0.054 0.000 2.355 28 K HA 0.350 4.670 4.320 -0.000 0.000 0.270 28 K C -0.039 176.578 176.600 0.029 0.000 1.003 28 K CA -0.021 56.289 56.287 0.040 0.000 0.957 28 K CB 0.533 33.058 32.500 0.043 0.000 0.939 28 K HN 0.568 nan 8.250 nan 0.000 0.482 29 S N 0.599 116.312 115.700 0.021 0.000 2.652 29 S HA 0.439 4.909 4.470 -0.000 0.000 0.270 29 S C -0.291 174.313 174.600 0.007 0.000 1.243 29 S CA -0.995 57.213 58.200 0.014 0.000 0.999 29 S CB 1.212 64.422 63.200 0.017 0.000 0.973 29 S HN 0.484 nan 8.310 nan 0.000 0.544 30 V N -1.172 118.743 119.914 0.003 0.000 3.087 30 V HA 0.927 5.047 4.120 -0.000 0.000 0.306 30 V C -1.149 174.970 176.094 0.041 0.000 1.187 30 V CA -0.702 61.605 62.300 0.011 0.000 0.999 30 V CB 1.662 33.464 31.823 -0.035 0.000 1.049 30 V HN 0.571 nan 8.190 nan 0.000 0.431 31 V N 1.549 121.511 119.914 0.081 0.000 2.925 31 V HA 0.974 5.094 4.120 -0.000 0.000 0.311 31 V C 0.060 176.260 176.094 0.176 0.000 1.104 31 V CA 0.104 62.467 62.300 0.105 0.000 0.954 31 V CB 2.047 33.901 31.823 0.051 0.000 1.022 31 V HN 1.626 nan 8.190 nan 0.000 0.427 32 A N 4.318 127.251 122.820 0.188 0.000 2.393 32 A HA 0.993 5.313 4.320 -0.000 0.000 0.306 32 A C -1.721 175.945 177.584 0.137 0.000 1.050 32 A CA -0.415 51.718 52.037 0.160 0.000 0.724 32 A CB 1.384 20.540 19.000 0.261 0.000 1.248 32 A HN 0.652 nan 8.150 nan 0.000 0.424 33 L N 1.158 122.444 121.223 0.105 0.000 2.445 33 L HA 0.724 5.064 4.340 -0.000 0.000 0.262 33 L C 0.473 177.480 176.870 0.228 0.000 0.974 33 L CA -0.307 54.664 54.840 0.218 0.000 0.822 33 L CB 1.811 44.049 42.059 0.297 0.000 1.339 33 L HN 0.881 nan 8.230 nan 0.000 0.409 34 A N 2.032 125.002 122.820 0.250 0.000 2.440 34 A HA 0.584 4.903 4.320 -0.000 0.000 0.251 34 A C -0.857 176.921 177.584 0.324 0.000 1.089 34 A CA 0.184 52.337 52.037 0.194 0.000 0.779 34 A CB -0.134 18.957 19.000 0.153 0.000 1.022 34 A HN 0.749 nan 8.150 nan 0.000 0.492 35 Y N -1.916 118.425 120.300 0.067 0.000 2.818 35 Y HA 0.667 5.216 4.550 -0.001 0.000 0.322 35 Y C 1.080 176.979 175.900 -0.002 0.000 1.323 35 Y CA -0.463 57.648 58.100 0.017 0.000 1.090 35 Y CB 0.755 39.206 38.460 -0.015 0.000 1.328 35 Y HN 0.622 nan 8.280 nan 0.000 0.482 36 A N 0.790 123.679 122.820 0.114 0.000 1.940 36 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 36 A C 1.985 179.472 177.584 -0.162 0.000 1.176 36 A CA 2.294 54.328 52.037 -0.004 0.000 0.631 36 A CB -1.753 17.288 19.000 0.069 0.000 0.814 36 A HN 1.163 nan 8.150 nan 0.000 0.446 37 G N -1.813 106.815 108.800 -0.286 0.000 2.402 37 G HA2 0.342 4.301 3.960 -0.000 0.000 0.216 37 G HA3 0.342 4.301 3.960 -0.000 0.000 0.216 37 G C 0.908 175.416 174.900 -0.654 0.000 1.162 37 G CA 1.188 46.060 45.100 -0.380 0.000 0.777 37 G HN 1.464 nan 8.290 nan 0.000 0.539 38 G N -1.738 106.304 108.800 -1.263 0.000 2.591 38 G HA2 0.306 4.266 3.960 -0.000 0.000 0.104 38 G HA3 0.306 4.266 3.960 -0.000 0.000 0.104 38 G C -1.586 172.920 174.900 -0.657 0.000 1.097 38 G CA 0.056 44.745 45.100 -0.685 0.000 1.076 38 G HN 0.585 nan 8.290 nan 0.000 0.485 39 V N 1.049 120.779 119.914 -0.307 0.000 2.513 39 V HA 0.741 4.861 4.120 -0.000 0.000 0.299 39 V C -0.564 175.430 176.094 -0.166 0.000 1.035 39 V CA -0.585 61.598 62.300 -0.195 0.000 0.889 39 V CB 1.425 33.091 31.823 -0.263 0.000 0.988 39 V HN 0.844 nan 8.190 nan 0.000 0.440 40 L N 4.977 126.135 121.223 -0.107 0.000 2.346 40 L HA 0.751 5.090 4.340 -0.000 0.000 0.276 40 L C -1.323 175.364 176.870 -0.304 0.000 1.006 40 L CA 0.090 54.846 54.840 -0.140 0.000 0.817 40 L CB 1.393 43.447 42.059 -0.009 0.000 1.272 40 L HN 0.438 nan 8.230 nan 0.000 0.421 41 F N 4.652 124.650 119.950 0.079 0.000 2.482 41 F HA 0.731 5.258 4.527 -0.000 0.000 0.331 41 F C -0.184 175.635 175.800 0.031 0.000 1.115 41 F CA -0.827 57.210 58.000 0.062 0.000 0.955 41 F CB 2.054 41.108 39.000 0.089 0.000 1.136 41 F HN 0.282 nan 8.300 nan 0.000 0.452 42 V N 2.694 122.739 119.914 0.218 0.000 2.733 42 V HA 0.932 5.052 4.120 -0.000 0.000 0.306 42 V C -1.476 174.669 176.094 0.085 0.000 1.084 42 V CA -0.352 62.017 62.300 0.115 0.000 0.905 42 V CB 1.458 33.316 31.823 0.058 0.000 1.010 42 V HN 1.053 nan 8.190 nan 0.000 0.424 43 A N 4.739 127.597 122.820 0.062 0.000 2.587 43 A HA 0.814 5.134 4.320 -0.000 0.000 0.293 43 A C -0.865 176.739 177.584 0.034 0.000 1.087 43 A CA -0.697 51.362 52.037 0.037 0.000 0.692 43 A CB 1.827 20.837 19.000 0.016 0.000 1.291 43 A HN 0.748 nan 8.150 nan 0.000 0.407 44 E N 1.751 121.967 120.200 0.027 0.000 2.180 44 E HA 0.213 4.563 4.350 -0.000 0.000 0.283 44 E C -1.123 175.498 176.600 0.037 0.000 1.061 44 E CA -0.120 56.297 56.400 0.028 0.000 0.861 44 E CB 0.791 30.506 29.700 0.025 0.000 1.056 44 E HN 0.469 nan 8.360 nan 0.000 0.407 45 N N 5.204 123.927 118.700 0.037 0.000 2.594 45 N HA 0.195 4.935 4.740 -0.000 0.000 0.280 45 N C -2.422 173.107 175.510 0.030 0.000 1.156 45 N CA -1.664 51.412 53.050 0.043 0.000 0.831 45 N CB 1.591 40.114 38.487 0.060 0.000 1.379 45 N HN 0.046 nan 8.380 nan 0.000 0.536 46 P HA -0.062 nan 4.420 nan 0.000 0.216 46 P C 0.231 177.535 177.300 0.006 0.000 1.153 46 P CA 0.900 64.006 63.100 0.011 0.000 0.844 46 P CB 0.119 31.822 31.700 0.005 0.000 0.787 47 S N 0.680 116.380 115.700 -0.001 0.000 2.549 47 S HA 0.051 4.520 4.470 -0.000 0.000 0.283 47 S C 1.511 176.114 174.600 0.005 0.000 1.320 47 S CA -0.548 57.645 58.200 -0.012 0.000 1.058 47 S CB 0.646 63.819 63.200 -0.045 0.000 0.882 47 S HN 0.146 nan 8.310 nan 0.000 0.498 48 R N 2.171 122.674 120.500 0.004 0.000 2.075 48 R HA -0.046 4.293 4.340 -0.000 0.000 0.232 48 R C 1.941 178.256 176.300 0.025 0.000 1.126 48 R CA 1.658 57.768 56.100 0.016 0.000 0.963 48 R CB -1.042 29.265 30.300 0.011 0.000 0.858 48 R HN 0.629 nan 8.270 nan 0.000 0.435 49 S N 0.218 115.925 115.700 0.011 0.000 2.548 49 S HA 0.250 4.719 4.470 -0.000 0.000 0.215 49 S C 0.568 175.188 174.600 0.032 0.000 0.976 49 S CA -0.566 57.647 58.200 0.021 0.000 0.908 49 S CB 0.064 63.267 63.200 0.005 0.000 0.781 49 S HN 0.209 nan 8.310 nan 0.000 0.519 50 L N 2.728 123.957 121.223 0.010 0.000 2.296 50 L HA 0.512 4.851 4.340 -0.000 0.000 0.286 50 L C -0.734 176.248 176.870 0.188 0.000 1.023 50 L CA -0.694 54.169 54.840 0.039 0.000 0.812 50 L CB 1.694 43.608 42.059 -0.242 0.000 1.223 50 L HN 0.227 nan 8.230 nan 0.000 0.421 51 Q N 2.917 122.915 119.800 0.330 0.000 2.293 51 Q HA 0.357 4.697 4.340 -0.000 0.000 0.261 51 Q C -0.230 175.966 176.000 0.327 0.000 0.960 51 Q CA -0.683 55.290 55.803 0.284 0.000 0.882 51 Q CB 2.332 31.205 28.738 0.226 0.000 1.275 51 Q HN 0.381 nan 8.270 nan 0.000 0.445 52 K N 1.265 121.763 120.400 0.164 0.000 2.374 52 K HA 0.222 4.542 4.320 -0.000 0.000 0.196 52 K C -0.259 176.291 176.600 -0.083 0.000 1.023 52 K CA 0.271 56.520 56.287 -0.063 0.000 1.103 52 K CB 0.652 33.078 32.500 -0.124 0.000 0.848 52 K HN 0.540 nan 8.250 nan 0.000 0.528 53 I N 0.540 121.148 120.570 0.062 0.000 2.499 53 I HA 0.245 4.415 4.170 -0.000 0.000 0.288 53 I C -0.508 175.712 176.117 0.171 0.000 1.048 53 I CA -0.431 60.913 61.300 0.073 0.000 1.062 53 I CB 1.880 39.952 38.000 0.120 0.000 1.238 53 I HN -0.200 nan 8.210 nan 0.000 0.426 54 S N 3.858 119.583 115.700 0.042 0.000 2.588 54 S HA 0.436 4.906 4.470 -0.000 0.000 0.275 54 S C -0.707 173.429 174.600 -0.774 0.000 1.130 54 S CA -0.920 57.074 58.200 -0.345 0.000 0.855 54 S CB 2.669 65.747 63.200 -0.204 0.000 1.116 54 S HN 0.649 nan 8.310 nan 0.000 0.472 55 E N 0.874 120.284 120.200 -1.316 0.000 2.349 55 E HA 0.456 4.806 4.350 -0.000 0.000 0.265 55 E C -0.092 176.364 176.600 -0.241 0.000 1.064 55 E CA -0.611 55.359 56.400 -0.717 0.000 0.886 55 E CB 0.524 29.886 29.700 -0.565 0.000 1.036 55 E HN 0.504 nan 8.360 nan 0.000 0.413 56 L N 0.672 121.887 121.223 -0.012 0.000 2.435 56 L HA 0.315 4.654 4.340 -0.000 0.000 0.195 56 L C 0.233 177.227 176.870 0.206 0.000 1.072 56 L CA 0.094 54.986 54.840 0.087 0.000 0.833 56 L CB 0.229 42.394 42.059 0.176 0.000 1.081 56 L HN 0.601 nan 8.230 nan 0.000 0.485 57 Y N -0.661 119.673 120.300 0.057 0.000 2.829 57 Y HA 0.155 4.704 4.550 -0.001 0.000 0.322 57 Y C 0.429 176.384 175.900 0.092 0.000 1.357 57 Y CA -1.022 57.120 58.100 0.069 0.000 1.081 57 Y CB 0.894 39.403 38.460 0.081 0.000 1.339 57 Y HN -0.086 nan 8.280 nan 0.000 0.469 58 D N 0.287 120.705 120.400 0.031 0.000 2.355 58 D HA -0.224 4.416 4.640 -0.000 0.000 0.192 58 D C 1.168 177.553 176.300 0.142 0.000 1.014 58 D CA 1.876 55.919 54.000 0.072 0.000 0.862 58 D CB 0.086 40.977 40.800 0.151 0.000 0.986 58 D HN 0.301 nan 8.370 nan 0.000 0.456 59 R N -0.163 120.428 120.500 0.152 0.000 2.468 59 R HA 0.240 4.580 4.340 -0.000 0.000 0.280 59 R C -0.552 175.835 176.300 0.145 0.000 0.963 59 R CA -0.080 56.070 56.100 0.083 0.000 1.083 59 R CB 0.668 30.898 30.300 -0.118 0.000 1.200 59 R HN 0.067 nan 8.270 nan 0.000 0.541 60 V N -0.155 119.890 119.914 0.218 0.000 2.495 60 V HA 0.683 4.802 4.120 -0.000 0.000 0.298 60 V C 0.469 176.739 176.094 0.295 0.000 1.031 60 V CA -1.004 61.446 62.300 0.250 0.000 0.871 60 V CB 1.884 33.854 31.823 0.244 0.000 0.988 60 V HN 0.233 nan 8.190 nan 0.000 0.432 61 G N 2.452 111.475 108.800 0.372 0.000 2.498 61 G HA2 0.749 4.709 3.960 -0.000 0.000 0.312 61 G HA3 0.749 4.709 3.960 -0.000 0.000 0.312 61 G C -1.811 173.287 174.900 0.332 0.000 1.230 61 G CA -0.585 44.778 45.100 0.439 0.000 0.968 61 G HN 0.556 nan 8.290 nan 0.000 0.481 62 F N 1.009 120.906 119.950 -0.088 0.000 2.529 62 F HA 0.737 5.264 4.527 0.001 0.000 0.320 62 F C -0.266 175.249 175.800 -0.477 0.000 1.118 62 F CA -0.800 57.085 58.000 -0.191 0.000 0.915 62 F CB 2.114 41.048 39.000 -0.109 0.000 1.161 62 F HN 0.724 nan 8.300 nan 0.000 0.445 63 A N 4.505 126.701 122.820 -1.041 0.000 2.398 63 A HA 0.949 5.268 4.320 -0.000 0.000 0.301 63 A C -1.661 175.318 177.584 -1.008 0.000 1.041 63 A CA -0.147 51.342 52.037 -0.912 0.000 0.711 63 A CB 1.190 19.788 19.000 -0.669 0.000 1.240 63 A HN 1.483 nan 8.150 nan 0.000 0.420 64 A N 0.869 123.176 122.820 -0.856 0.000 2.539 64 A HA 0.965 5.285 4.320 -0.000 0.000 0.296 64 A C -0.408 176.818 177.584 -0.597 0.000 1.073 64 A CA 0.006 51.595 52.037 -0.747 0.000 0.700 64 A CB 1.532 20.052 19.000 -0.799 0.000 1.296 64 A HN 2.480 nan 8.150 nan 0.000 0.405 65 A N 0.304 122.936 122.820 -0.313 0.000 2.386 65 A HA 0.999 5.319 4.320 -0.000 0.000 0.311 65 A C 0.447 178.082 177.584 0.084 0.000 1.068 65 A CA 0.289 52.252 52.037 -0.123 0.000 0.743 65 A CB 1.127 20.091 19.000 -0.059 0.000 1.258 65 A HN 2.895 nan 8.150 nan 0.000 0.429 66 G N 0.738 109.659 108.800 0.203 0.000 2.341 66 G HA2 0.172 4.132 3.960 -0.000 0.000 0.196 66 G HA3 0.172 4.132 3.960 -0.000 0.000 0.196 66 G C -0.324 174.778 174.900 0.335 0.000 1.231 66 G CA -0.137 45.108 45.100 0.241 0.000 1.155 66 G HN 1.335 nan 8.290 nan 0.000 0.529 67 K N 0.881 121.371 120.400 0.150 0.000 2.363 67 K HA 0.510 4.830 4.320 -0.000 0.000 0.289 67 K C 1.172 177.556 176.600 -0.360 0.000 1.063 67 K CA 0.306 56.574 56.287 -0.032 0.000 0.967 67 K CB -0.011 32.425 32.500 -0.106 0.000 0.987 67 K HN 0.590 nan 8.250 nan 0.000 0.473 68 F N 5.175 124.785 119.950 -0.567 0.000 2.027 68 F HA -0.393 4.133 4.527 -0.002 0.000 0.297 68 F C 1.844 176.987 175.800 -1.094 0.000 1.129 68 F CA 2.694 59.962 58.000 -1.220 0.000 1.195 68 F CB -0.372 38.356 39.000 -0.453 0.000 0.960 68 F HN 0.893 nan 8.300 nan 0.000 0.485 69 N N 0.487 118.893 118.700 -0.490 0.000 2.192 69 N HA -0.248 4.492 4.740 -0.000 0.000 0.188 69 N C 1.498 176.687 175.510 -0.534 0.000 1.013 69 N CA 2.095 54.879 53.050 -0.444 0.000 0.863 69 N CB -0.939 37.452 38.487 -0.160 0.000 0.990 69 N HN 0.592 nan 8.380 nan 0.000 0.430 70 E N -0.162 119.670 120.200 -0.614 0.000 2.112 70 E HA -0.069 4.281 4.350 -0.000 0.000 0.190 70 E C 1.717 178.108 176.600 -0.349 0.000 0.979 70 E CA 1.144 57.106 56.400 -0.729 0.000 0.814 70 E CB -0.242 28.788 29.700 -1.117 0.000 0.762 70 E HN 0.597 nan 8.360 nan 0.000 0.460 71 F N 0.690 120.518 119.950 -0.204 0.000 2.293 71 F HA 0.100 4.627 4.527 -0.001 0.000 0.297 71 F C 1.651 177.390 175.800 -0.103 0.000 1.089 71 F CA 0.772 58.742 58.000 -0.049 0.000 1.377 71 F CB -0.763 38.242 39.000 0.008 0.000 1.051 71 F HN -0.147 nan 8.300 nan 0.000 0.511 72 D N 0.849 121.029 120.400 -0.367 0.000 2.117 72 D HA -0.200 4.439 4.640 -0.000 0.000 0.197 72 D C 1.817 178.008 176.300 -0.182 0.000 0.987 72 D CA 1.648 55.438 54.000 -0.350 0.000 0.829 72 D CB -0.241 40.062 40.800 -0.827 0.000 0.961 72 D HN 0.137 nan 8.370 nan 0.000 0.460 73 N N -0.108 118.505 118.700 -0.145 0.000 2.104 73 N HA -0.123 4.616 4.740 -0.000 0.000 0.190 73 N C 1.963 177.519 175.510 0.077 0.000 1.024 73 N CA 0.654 53.700 53.050 -0.008 0.000 0.853 73 N CB -0.381 38.148 38.487 0.071 0.000 1.008 73 N HN 0.322 nan 8.380 nan 0.000 0.424 74 L N 0.582 121.898 121.223 0.154 0.000 2.046 74 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 74 L C 2.635 179.599 176.870 0.156 0.000 1.077 74 L CA 0.921 55.911 54.840 0.251 0.000 0.747 74 L CB -0.345 41.881 42.059 0.279 0.000 0.896 74 L HN 0.165 nan 8.230 nan 0.000 0.432 75 R N 0.521 120.929 120.500 -0.153 0.000 2.094 75 R HA -0.208 4.131 4.340 -0.000 0.000 0.239 75 R C 2.510 178.671 176.300 -0.233 0.000 1.137 75 R CA 1.810 57.554 56.100 -0.593 0.000 0.943 75 R CB -0.121 29.744 30.300 -0.725 0.000 0.850 75 R HN 0.256 nan 8.270 nan 0.000 0.433 76 R N -0.731 119.696 120.500 -0.123 0.000 2.083 76 R HA -0.105 4.235 4.340 -0.000 0.000 0.237 76 R C 2.429 178.730 176.300 0.001 0.000 1.137 76 R CA 1.449 57.515 56.100 -0.056 0.000 0.951 76 R CB -0.697 29.581 30.300 -0.037 0.000 0.851 76 R HN 0.438 nan 8.270 nan 0.000 0.434 77 G N 0.204 109.030 108.800 0.043 0.000 2.476 77 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.218 77 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.218 77 G C 1.514 176.449 174.900 0.059 0.000 1.164 77 G CA 1.058 46.198 45.100 0.067 0.000 0.768 77 G HN 0.482 nan 8.290 nan 0.000 0.560 78 G N 0.994 109.825 108.800 0.052 0.000 2.433 78 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 78 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 78 G C 1.807 176.755 174.900 0.081 0.000 1.186 78 G CA 0.887 45.974 45.100 -0.022 0.000 0.779 78 G HN 0.441 nan 8.290 nan 0.000 0.543 79 I N 0.466 121.063 120.570 0.046 0.000 2.151 79 I HA -0.290 3.879 4.170 -0.000 0.000 0.243 79 I C 2.865 179.029 176.117 0.079 0.000 1.080 79 I CA 1.845 63.182 61.300 0.061 0.000 1.339 79 I CB -0.281 37.718 38.000 -0.002 0.000 1.039 79 I HN 0.245 nan 8.210 nan 0.000 0.409 80 Q N 0.801 120.637 119.800 0.060 0.000 2.061 80 Q HA -0.279 4.061 4.340 -0.000 0.000 0.204 80 Q C 2.150 178.188 176.000 0.063 0.000 0.984 80 Q CA 2.190 58.025 55.803 0.053 0.000 0.846 80 Q CB -0.460 28.308 28.738 0.050 0.000 0.902 80 Q HN 0.509 nan 8.270 nan 0.000 0.421 81 F N 0.046 119.968 119.950 -0.047 0.000 2.171 81 F HA -0.085 4.442 4.527 -0.000 0.000 0.300 81 F C 1.829 177.585 175.800 -0.074 0.000 1.090 81 F CA 1.424 59.382 58.000 -0.070 0.000 1.293 81 F CB -0.484 38.437 39.000 -0.132 0.000 1.013 81 F HN 0.179 nan 8.300 nan 0.000 0.486 82 A N 0.221 123.055 122.820 0.023 0.000 1.855 82 A HA -0.153 4.166 4.320 -0.000 0.000 0.215 82 A C 1.933 179.410 177.584 -0.177 0.000 1.191 82 A CA 1.815 53.768 52.037 -0.140 0.000 0.613 82 A CB -1.097 17.929 19.000 0.043 0.000 0.829 82 A HN 0.404 nan 8.150 nan 0.000 0.442 83 D N -0.516 119.931 120.400 0.080 0.000 2.149 83 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 83 D C 1.954 178.292 176.300 0.064 0.000 0.990 83 D CA 1.815 55.922 54.000 0.179 0.000 0.839 83 D CB -0.619 40.256 40.800 0.124 0.000 0.948 83 D HN 0.397 nan 8.370 nan 0.000 0.460 84 T N 0.686 115.209 114.554 -0.051 0.000 2.737 84 T HA -0.076 4.273 4.350 -0.000 0.000 0.265 84 T C 1.922 176.576 174.700 -0.076 0.000 1.038 84 T CA 0.698 62.767 62.100 -0.052 0.000 1.144 84 T CB 0.152 68.952 68.868 -0.112 0.000 0.866 84 T HN 0.046 nan 8.240 nan 0.000 0.434 85 R N 0.749 121.077 120.500 -0.286 0.000 2.073 85 R HA -0.000 4.340 4.340 -0.000 0.000 0.234 85 R C 2.788 179.076 176.300 -0.019 0.000 1.134 85 R CA 1.507 57.476 56.100 -0.217 0.000 0.952 85 R CB -1.319 28.673 30.300 -0.513 0.000 0.850 85 R HN 0.483 nan 8.270 nan 0.000 0.433 86 G N -0.107 108.640 108.800 -0.087 0.000 2.440 86 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.218 86 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.218 86 G C 1.427 176.420 174.900 0.154 0.000 1.154 86 G CA 0.696 45.824 45.100 0.047 0.000 0.767 86 G HN 0.357 nan 8.290 nan 0.000 0.552 87 Y N 1.836 122.154 120.300 0.029 0.000 2.220 87 Y HA 0.193 4.744 4.550 0.002 0.000 0.291 87 Y C 2.890 178.766 175.900 -0.040 0.000 1.129 87 Y CA 1.025 59.131 58.100 0.009 0.000 1.161 87 Y CB -0.384 38.076 38.460 -0.001 0.000 0.997 87 Y HN 0.238 nan 8.280 nan 0.000 0.522 88 A N -0.852 121.937 122.820 -0.052 0.000 1.902 88 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 88 A C 1.296 178.592 177.584 -0.480 0.000 1.181 88 A CA 1.824 53.693 52.037 -0.281 0.000 0.623 88 A CB -0.862 18.029 19.000 -0.181 0.000 0.818 88 A HN 0.581 nan 8.150 nan 0.000 0.443 89 Y N -0.491 119.738 120.300 -0.119 0.000 2.756 89 Y HA 0.386 4.936 4.550 -0.000 0.000 0.131 89 Y C -0.194 175.661 175.900 -0.076 0.000 0.878 89 Y CA -0.077 57.965 58.100 -0.096 0.000 1.735 89 Y CB 0.177 38.588 38.460 -0.082 0.000 1.144 89 Y HN 0.372 nan 8.280 nan 0.000 0.356 90 D N -1.387 119.110 120.400 0.162 0.000 2.756 90 D HA 0.288 4.928 4.640 -0.000 0.000 0.226 90 D C 0.067 176.429 176.300 0.103 0.000 1.186 90 D CA -0.813 53.243 54.000 0.094 0.000 0.845 90 D CB 1.216 42.058 40.800 0.069 0.000 1.610 90 D HN 0.121 nan 8.370 nan 0.000 0.465 91 R N 0.399 120.992 120.500 0.156 0.000 2.153 91 R HA -0.227 4.112 4.340 -0.000 0.000 0.252 91 R C 1.849 178.281 176.300 0.220 0.000 1.158 91 R CA 1.691 57.956 56.100 0.274 0.000 0.975 91 R CB -0.278 30.218 30.300 0.326 0.000 0.871 91 R HN 0.520 nan 8.270 nan 0.000 0.450 92 R N 1.202 121.787 120.500 0.143 0.000 2.189 92 R HA -0.154 4.186 4.340 -0.000 0.000 0.223 92 R C 1.670 178.026 176.300 0.094 0.000 1.092 92 R CA 1.791 57.971 56.100 0.134 0.000 0.989 92 R CB -0.257 30.046 30.300 0.006 0.000 0.876 92 R HN 0.227 nan 8.270 nan 0.000 0.457 93 D N -0.567 119.845 120.400 0.020 0.000 2.221 93 D HA -0.105 4.535 4.640 -0.000 0.000 0.204 93 D C -0.234 176.021 176.300 -0.076 0.000 0.982 93 D CA 0.713 54.679 54.000 -0.056 0.000 0.857 93 D CB 0.241 40.969 40.800 -0.119 0.000 0.934 93 D HN 0.033 nan 8.370 nan 0.000 0.475 94 V N 0.914 120.767 119.914 -0.101 0.000 2.455 94 V HA 0.431 4.551 4.120 -0.000 0.000 0.273 94 V C 0.592 176.684 176.094 -0.003 0.000 1.045 94 V CA 0.158 62.358 62.300 -0.166 0.000 0.976 94 V CB 0.618 32.084 31.823 -0.594 0.000 0.993 94 V HN 0.346 nan 8.190 nan 0.000 0.475 95 T N 1.129 115.692 114.554 0.014 0.000 2.787 95 T HA 0.612 4.961 4.350 -0.000 0.000 0.297 95 T C 0.953 175.683 174.700 0.050 0.000 1.221 95 T CA 0.036 62.167 62.100 0.052 0.000 1.006 95 T CB 1.599 70.494 68.868 0.045 0.000 1.328 95 T HN 0.620 nan 8.240 nan 0.000 0.509 96 G N 0.436 109.294 108.800 0.097 0.000 2.464 96 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.214 96 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.214 96 G C 1.377 176.141 174.900 -0.226 0.000 1.218 96 G CA 0.927 46.096 45.100 0.115 0.000 0.794 96 G HN 0.997 nan 8.290 nan 0.000 0.542 97 R N 0.236 120.530 120.500 -0.343 0.000 2.174 97 R HA -0.220 4.120 4.340 -0.000 0.000 0.253 97 R C 2.443 178.525 176.300 -0.363 0.000 1.165 97 R CA 2.221 57.961 56.100 -0.600 0.000 0.984 97 R CB -0.354 29.822 30.300 -0.206 0.000 0.873 97 R HN 0.564 nan 8.270 nan 0.000 0.456 98 Q N 0.134 119.817 119.800 -0.196 0.000 2.062 98 Q HA -0.082 4.258 4.340 -0.000 0.000 0.196 98 Q C 2.241 178.115 176.000 -0.210 0.000 0.967 98 Q CA 1.211 56.931 55.803 -0.138 0.000 0.832 98 Q CB 0.050 28.772 28.738 -0.027 0.000 0.899 98 Q HN 0.462 nan 8.270 nan 0.000 0.442 99 L N 0.186 121.308 121.223 -0.169 0.000 2.109 99 L HA -0.081 4.259 4.340 -0.000 0.000 0.207 99 L C 2.552 179.295 176.870 -0.211 0.000 1.086 99 L CA 0.816 55.506 54.840 -0.249 0.000 0.760 99 L CB -0.506 41.517 42.059 -0.061 0.000 0.910 99 L HN 0.275 nan 8.230 nan 0.000 0.437 100 A N 0.328 123.067 122.820 -0.134 0.000 1.908 100 A HA -0.275 4.045 4.320 -0.000 0.000 0.218 100 A C 2.076 179.583 177.584 -0.128 0.000 1.181 100 A CA 2.159 54.152 52.037 -0.075 0.000 0.627 100 A CB -0.705 18.113 19.000 -0.303 0.000 0.818 100 A HN 0.447 nan 8.150 nan 0.000 0.445 101 N N 0.171 118.727 118.700 -0.239 0.000 2.069 101 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 101 N C 1.598 176.971 175.510 -0.228 0.000 1.031 101 N CA 1.821 54.745 53.050 -0.211 0.000 0.852 101 N CB -0.569 37.788 38.487 -0.216 0.000 1.018 101 N HN 0.161 nan 8.380 nan 0.000 0.423 102 V N 0.216 119.903 119.914 -0.378 0.000 2.407 102 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 102 V C 1.669 177.562 176.094 -0.336 0.000 1.055 102 V CA 1.417 63.408 62.300 -0.515 0.000 1.049 102 V CB -0.625 30.565 31.823 -1.056 0.000 0.662 102 V HN 0.302 nan 8.190 nan 0.000 0.455 103 Y N 0.393 120.584 120.300 -0.182 0.000 2.200 103 Y HA -0.098 4.452 4.550 -0.001 0.000 0.290 103 Y C 2.499 178.351 175.900 -0.080 0.000 1.137 103 Y CA 0.986 59.033 58.100 -0.088 0.000 1.163 103 Y CB -1.238 37.209 38.460 -0.020 0.000 0.988 103 Y HN 0.217 nan 8.280 nan 0.000 0.518 104 A N -0.344 122.510 122.820 0.057 0.000 1.940 104 A HA -0.309 4.011 4.320 -0.000 0.000 0.219 104 A C 2.148 179.714 177.584 -0.029 0.000 1.176 104 A CA 2.055 54.087 52.037 -0.008 0.000 0.631 104 A CB -0.774 18.199 19.000 -0.044 0.000 0.814 104 A HN 0.474 nan 8.150 nan 0.000 0.446 105 Q N -1.043 118.724 119.800 -0.055 0.000 2.079 105 Q HA -0.100 4.240 4.340 -0.000 0.000 0.200 105 Q C 2.200 178.178 176.000 -0.038 0.000 0.974 105 Q CA 2.249 58.016 55.803 -0.059 0.000 0.840 105 Q CB -0.301 28.380 28.738 -0.096 0.000 0.898 105 Q HN 0.671 nan 8.270 nan 0.000 0.430 106 T N 0.355 114.891 114.554 -0.029 0.000 2.732 106 T HA -0.094 4.256 4.350 -0.000 0.000 0.261 106 T C 1.469 176.162 174.700 -0.013 0.000 1.040 106 T CA 0.763 62.853 62.100 -0.016 0.000 1.145 106 T CB -0.244 68.640 68.868 0.026 0.000 0.866 106 T HN 0.091 nan 8.240 nan 0.000 0.427 107 L N 1.524 122.763 121.223 0.028 0.000 2.042 107 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 107 L C 2.798 179.699 176.870 0.052 0.000 1.076 107 L CA 1.801 56.663 54.840 0.036 0.000 0.749 107 L CB -1.673 40.422 42.059 0.061 0.000 0.893 107 L HN 0.390 nan 8.230 nan 0.000 0.432 108 G N -2.007 106.804 108.800 0.019 0.000 2.476 108 G HA2 -0.298 3.661 3.960 -0.000 0.000 0.218 108 G HA3 -0.298 3.661 3.960 -0.000 0.000 0.218 108 G C 1.585 176.535 174.900 0.084 0.000 1.164 108 G CA 1.399 46.518 45.100 0.031 0.000 0.768 108 G HN 0.385 nan 8.290 nan 0.000 0.560 109 T N 1.029 115.604 114.554 0.035 0.000 2.777 109 T HA 0.019 4.368 4.350 -0.000 0.000 0.266 109 T C 2.412 177.122 174.700 0.016 0.000 1.040 109 T CA 0.818 62.931 62.100 0.021 0.000 1.141 109 T CB -0.133 68.728 68.868 -0.012 0.000 0.868 109 T HN 0.243 nan 8.240 nan 0.000 0.444 110 I N 0.390 120.946 120.570 -0.023 0.000 2.127 110 I HA -0.177 3.993 4.170 -0.000 0.000 0.241 110 I C 2.114 178.251 176.117 0.034 0.000 1.075 110 I CA 1.514 62.763 61.300 -0.084 0.000 1.334 110 I CB -0.432 37.399 38.000 -0.282 0.000 1.040 110 I HN 0.164 nan 8.210 nan 0.000 0.405 111 F N 1.535 121.473 119.950 -0.020 0.000 2.065 111 F HA -0.320 4.206 4.527 -0.001 0.000 0.298 111 F C 2.631 178.446 175.800 0.025 0.000 1.112 111 F CA 2.366 60.390 58.000 0.040 0.000 1.212 111 F CB -0.561 38.490 39.000 0.085 0.000 0.975 111 F HN -0.048 nan 8.300 nan 0.000 0.476 112 T N -0.378 114.277 114.554 0.168 0.000 2.812 112 T HA -0.136 4.213 4.350 -0.000 0.000 0.264 112 T C 1.492 176.179 174.700 -0.021 0.000 1.042 112 T CA 1.877 64.014 62.100 0.061 0.000 1.140 112 T CB -0.168 68.771 68.868 0.118 0.000 0.870 112 T HN 0.416 nan 8.240 nan 0.000 0.445 113 E N -0.182 120.010 120.200 -0.013 0.000 2.465 113 E HA 0.188 4.538 4.350 -0.000 0.000 0.209 113 E C 0.768 177.347 176.600 -0.035 0.000 0.951 113 E CA -0.236 56.149 56.400 -0.025 0.000 0.997 113 E CB 0.383 30.075 29.700 -0.013 0.000 1.025 113 E HN 0.260 nan 8.360 nan 0.000 0.500 114 Q N 0.619 120.394 119.800 -0.042 0.000 2.492 114 Q HA 0.212 4.551 4.340 -0.000 0.000 0.238 114 Q C 0.957 176.937 176.000 -0.034 0.000 1.045 114 Q CA 0.470 56.252 55.803 -0.034 0.000 0.934 114 Q CB 0.968 29.684 28.738 -0.036 0.000 1.276 114 Q HN 0.160 nan 8.270 nan 0.000 0.521 115 A N 2.921 125.734 122.820 -0.011 0.000 1.877 115 A HA -0.094 4.225 4.320 -0.000 0.000 0.216 115 A C 0.495 178.065 177.584 -0.024 0.000 1.186 115 A CA 1.610 53.638 52.037 -0.015 0.000 0.620 115 A CB -0.137 18.863 19.000 0.001 0.000 0.822 115 A HN 0.554 nan 8.150 nan 0.000 0.443 116 K N -0.156 120.247 120.400 0.005 0.000 2.371 116 K HA 0.447 4.767 4.320 -0.000 0.000 0.251 116 K C -3.139 173.493 176.600 0.054 0.000 0.934 116 K CA -2.496 53.795 56.287 0.006 0.000 0.798 116 K CB 2.114 34.629 32.500 0.025 0.000 1.204 116 K HN 0.009 nan 8.250 nan 0.000 0.427 117 P HA 0.046 nan 4.420 nan 0.000 0.274 117 P C -1.004 176.471 177.300 0.291 0.000 1.237 117 P CA -0.256 62.923 63.100 0.132 0.000 0.793 117 P CB 0.328 32.084 31.700 0.093 0.000 0.977 118 Y N 0.572 120.948 120.300 0.127 0.000 2.402 118 Y HA 0.073 4.622 4.550 -0.001 0.000 0.333 118 Y C 1.225 177.188 175.900 0.106 0.000 1.076 118 Y CA -0.263 57.898 58.100 0.102 0.000 1.299 118 Y CB 0.025 38.556 38.460 0.119 0.000 1.197 118 Y HN 0.358 nan 8.280 nan 0.000 0.517 119 E N 3.648 123.918 120.200 0.116 0.000 1.979 119 E HA 0.341 4.691 4.350 -0.000 0.000 0.285 119 E C -0.756 175.913 176.600 0.115 0.000 1.188 119 E CA -0.319 56.121 56.400 0.068 0.000 1.214 119 E CB -0.015 29.689 29.700 0.008 0.000 1.210 119 E HN 0.368 nan 8.360 nan 0.000 0.477 120 V N -1.535 118.499 119.914 0.201 0.000 3.114 120 V HA 0.598 4.717 4.120 -0.000 0.000 0.308 120 V C -0.833 175.372 176.094 0.185 0.000 1.168 120 V CA -1.104 61.315 62.300 0.198 0.000 1.015 120 V CB 2.426 34.386 31.823 0.227 0.000 1.050 120 V HN 0.291 nan 8.190 nan 0.000 0.433 121 E N 1.514 121.766 120.200 0.085 0.000 2.263 121 E HA 0.761 5.110 4.350 -0.000 0.000 0.268 121 E C -1.847 174.689 176.600 -0.107 0.000 0.884 121 E CA -0.639 55.773 56.400 0.020 0.000 0.766 121 E CB 2.151 31.872 29.700 0.036 0.000 1.196 121 E HN 0.835 nan 8.360 nan 0.000 0.416 122 L N 2.589 123.716 121.223 -0.161 0.000 2.354 122 L HA 0.666 5.006 4.340 -0.000 0.000 0.264 122 L C -0.914 175.802 176.870 -0.257 0.000 1.008 122 L CA -1.191 53.451 54.840 -0.331 0.000 0.819 122 L CB 2.123 43.906 42.059 -0.459 0.000 1.339 122 L HN 0.596 nan 8.230 nan 0.000 0.420 123 C N 2.556 121.651 119.300 -0.342 0.000 2.369 123 C HA 0.786 5.245 4.460 -0.000 0.000 0.322 123 C C -0.507 174.421 174.990 -0.103 0.000 1.258 123 C CA -0.497 58.438 59.018 -0.138 0.000 1.487 123 C CB 1.170 28.887 27.740 -0.038 0.000 2.165 123 C HN 0.624 nan 8.230 nan 0.000 0.483 124 V N 6.241 126.219 119.914 0.106 0.000 2.628 124 V HA 0.930 5.049 4.120 -0.000 0.000 0.306 124 V C -0.103 176.185 176.094 0.324 0.000 1.045 124 V CA 0.211 62.655 62.300 0.240 0.000 0.905 124 V CB 1.730 33.737 31.823 0.307 0.000 0.997 124 V HN 1.392 nan 8.190 nan 0.000 0.436 125 A N 4.943 127.981 122.820 0.363 0.000 2.381 125 A HA 0.743 5.063 4.320 -0.000 0.000 0.299 125 A C -0.742 176.993 177.584 0.252 0.000 1.049 125 A CA -0.598 51.617 52.037 0.298 0.000 0.715 125 A CB 1.424 20.606 19.000 0.304 0.000 1.222 125 A HN 0.938 nan 8.150 nan 0.000 0.428 126 E N 1.654 121.964 120.200 0.183 0.000 2.191 126 E HA 0.600 4.950 4.350 -0.000 0.000 0.274 126 E C -1.361 175.269 176.600 0.050 0.000 0.948 126 E CA -0.520 55.958 56.400 0.130 0.000 0.802 126 E CB 1.841 31.627 29.700 0.144 0.000 1.137 126 E HN 0.560 nan 8.360 nan 0.000 0.397 127 V N 3.060 122.986 119.914 0.020 0.000 2.815 127 V HA 0.723 4.843 4.120 -0.000 0.000 0.314 127 V C -0.447 175.618 176.094 -0.048 0.000 1.064 127 V CA -0.332 61.953 62.300 -0.024 0.000 0.952 127 V CB 1.652 33.458 31.823 -0.028 0.000 1.020 127 V HN 0.951 nan 8.190 nan 0.000 0.439 128 A N 3.579 126.375 122.820 -0.040 0.000 2.555 128 A HA 0.199 4.519 4.320 -0.000 0.000 0.233 128 A C 0.024 177.609 177.584 0.002 0.000 1.060 128 A CA 0.368 52.395 52.037 -0.016 0.000 0.759 128 A CB -0.490 18.504 19.000 -0.009 0.000 0.995 128 A HN 1.045 nan 8.150 nan 0.000 0.506 129 H N -0.507 118.604 119.070 0.068 0.000 2.790 129 H HA 0.184 4.739 4.556 -0.001 0.000 0.358 129 H C -0.079 175.317 175.328 0.113 0.000 1.103 129 H CA 0.881 56.992 56.048 0.106 0.000 1.426 129 H CB 0.253 30.074 29.762 0.099 0.000 1.424 129 H HN 0.674 nan 8.280 nan 0.000 0.599 130 Y N 1.718 122.120 120.300 0.171 0.000 2.810 130 Y HA 0.020 4.570 4.550 -0.000 0.000 0.332 130 Y C 1.383 177.333 175.900 0.083 0.000 1.243 130 Y CA 1.534 59.693 58.100 0.098 0.000 1.537 130 Y CB -0.086 38.423 38.460 0.083 0.000 1.265 130 Y HN 0.932 nan 8.280 nan 0.000 0.572 131 G N 3.553 112.100 108.800 -0.422 0.000 2.176 131 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.253 131 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.253 131 G C 0.016 174.859 174.900 -0.095 0.000 0.979 131 G CA 0.151 45.094 45.100 -0.262 0.000 0.641 131 G HN 0.614 nan 8.290 nan 0.000 0.530 132 E N -0.260 119.914 120.200 -0.043 0.000 2.250 132 E HA 0.552 4.902 4.350 -0.000 0.000 0.269 132 E C 0.572 177.156 176.600 -0.027 0.000 1.018 132 E CA -0.083 56.317 56.400 -0.001 0.000 0.873 132 E CB 0.943 30.682 29.700 0.066 0.000 1.134 132 E HN 0.097 nan 8.360 nan 0.000 0.403 133 T N 0.690 115.235 114.554 -0.015 0.000 3.105 133 T HA 0.039 4.389 4.350 -0.000 0.000 0.253 133 T C 0.269 174.960 174.700 -0.015 0.000 1.047 133 T CA -0.196 61.891 62.100 -0.023 0.000 0.944 133 T CB 0.027 68.884 68.868 -0.018 0.000 1.016 133 T HN 0.054 nan 8.240 nan 0.000 0.544 134 K N 2.613 123.010 120.400 -0.004 0.000 2.350 134 K HA 0.205 4.524 4.320 -0.000 0.000 0.279 134 K C 0.111 176.701 176.600 -0.017 0.000 1.027 134 K CA -0.361 55.925 56.287 -0.002 0.000 0.969 134 K CB 0.395 32.905 32.500 0.018 0.000 0.954 134 K HN 0.095 nan 8.250 nan 0.000 0.474 135 R N 4.564 125.052 120.500 -0.020 0.000 2.623 135 R HA 0.107 4.446 4.340 -0.000 0.000 0.271 135 R C -1.948 174.327 176.300 -0.043 0.000 1.043 135 R CA -1.421 54.661 56.100 -0.030 0.000 1.083 135 R CB 0.027 30.312 30.300 -0.025 0.000 0.974 135 R HN 0.582 nan 8.270 nan 0.000 0.436 136 P HA -0.023 nan 4.420 nan 0.000 0.268 136 P C -1.004 176.241 177.300 -0.092 0.000 1.208 136 P CA 0.257 63.318 63.100 -0.065 0.000 0.777 136 P CB 0.568 32.220 31.700 -0.080 0.000 0.875 137 E N 0.976 121.115 120.200 -0.101 0.000 2.183 137 E HA 0.500 4.850 4.350 -0.000 0.000 0.271 137 E C -0.824 175.619 176.600 -0.261 0.000 0.919 137 E CA -0.569 55.683 56.400 -0.247 0.000 0.781 137 E CB 1.172 30.718 29.700 -0.257 0.000 1.140 137 E HN 0.289 nan 8.360 nan 0.000 0.402 138 L N 3.801 124.797 121.223 -0.378 0.000 2.343 138 L HA 0.448 4.787 4.340 -0.000 0.000 0.278 138 L C -1.212 175.442 176.870 -0.359 0.000 0.996 138 L CA -0.773 53.930 54.840 -0.229 0.000 0.831 138 L CB 0.532 42.512 42.059 -0.131 0.000 1.232 138 L HN 0.522 nan 8.230 nan 0.000 0.413 139 Y N 2.194 122.502 120.300 0.013 0.000 2.457 139 Y HA 0.604 5.154 4.550 -0.000 0.000 0.333 139 Y C 0.132 176.023 175.900 -0.014 0.000 1.119 139 Y CA -0.704 57.392 58.100 -0.006 0.000 1.143 139 Y CB 1.709 40.178 38.460 0.013 0.000 1.230 139 Y HN 0.423 nan 8.280 nan 0.000 0.469 140 R N 2.637 123.205 120.500 0.114 0.000 2.483 140 R HA 0.593 4.932 4.340 -0.000 0.000 0.303 140 R C -2.088 174.214 176.300 0.005 0.000 0.987 140 R CA -0.689 55.427 56.100 0.027 0.000 0.881 140 R CB 0.674 30.963 30.300 -0.019 0.000 1.177 140 R HN 0.664 nan 8.270 nan 0.000 0.451 141 I N 2.589 123.147 120.570 -0.021 0.000 2.354 141 I HA 0.273 4.443 4.170 -0.000 0.000 0.292 141 I C 0.742 176.809 176.117 -0.084 0.000 0.989 141 I CA -0.333 60.942 61.300 -0.042 0.000 1.188 141 I CB 1.831 39.828 38.000 -0.005 0.000 1.342 141 I HN 0.441 nan 8.210 nan 0.000 0.457 142 T N 4.006 118.473 114.554 -0.144 0.000 2.927 142 T HA 0.277 4.627 4.350 -0.000 0.000 0.281 142 T C 1.178 175.736 174.700 -0.237 0.000 0.998 142 T CA -0.304 61.655 62.100 -0.235 0.000 1.019 142 T CB 0.495 69.113 68.868 -0.416 0.000 1.061 142 T HN 0.545 nan 8.240 nan 0.000 0.518 143 Y N 1.194 121.475 120.300 -0.031 0.000 2.538 143 Y HA -0.000 4.549 4.550 -0.001 0.000 0.287 143 Y C 1.641 177.480 175.900 -0.101 0.000 1.157 143 Y CA 1.419 59.529 58.100 0.016 0.000 1.338 143 Y CB -0.654 37.860 38.460 0.091 0.000 0.970 143 Y HN 0.688 nan 8.280 nan 0.000 0.564 144 D N -0.793 119.303 120.400 -0.506 0.000 2.398 144 D HA 0.177 4.816 4.640 -0.000 0.000 0.210 144 D C 1.669 177.755 176.300 -0.356 0.000 1.094 144 D CA 0.617 54.212 54.000 -0.674 0.000 0.839 144 D CB 0.270 40.447 40.800 -1.037 0.000 0.963 144 D HN 0.453 nan 8.370 nan 0.000 0.506 145 G N 0.628 109.293 108.800 -0.225 0.000 2.194 145 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.236 145 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.236 145 G C 0.293 175.112 174.900 -0.135 0.000 0.987 145 G CA 0.174 45.197 45.100 -0.129 0.000 0.635 145 G HN 0.364 nan 8.290 nan 0.000 0.520 146 S N 0.099 115.682 115.700 -0.194 0.000 2.549 146 S HA 0.518 4.988 4.470 -0.000 0.000 0.286 146 S C 0.065 174.598 174.600 -0.112 0.000 1.314 146 S CA 0.465 58.572 58.200 -0.155 0.000 1.062 146 S CB 1.313 64.398 63.200 -0.191 0.000 0.865 146 S HN 0.889 nan 8.310 nan 0.000 0.498 147 I N 2.437 122.964 120.570 -0.071 0.000 2.569 147 I HA 0.749 4.919 4.170 -0.000 0.000 0.296 147 I C -0.655 175.457 176.117 -0.009 0.000 1.028 147 I CA -0.407 60.877 61.300 -0.028 0.000 1.082 147 I CB 1.464 39.453 38.000 -0.017 0.000 1.264 147 I HN 0.633 nan 8.210 nan 0.000 0.429 148 A N 5.377 128.208 122.820 0.019 0.000 2.427 148 A HA 0.650 4.969 4.320 -0.000 0.000 0.298 148 A C -1.871 175.725 177.584 0.019 0.000 1.036 148 A CA -0.672 51.365 52.037 -0.000 0.000 0.701 148 A CB 0.958 19.927 19.000 -0.052 0.000 1.250 148 A HN 0.694 nan 8.150 nan 0.000 0.412 149 D N 2.127 122.513 120.400 -0.024 0.000 2.232 149 D HA 0.466 5.106 4.640 -0.000 0.000 0.242 149 D C -0.724 175.429 176.300 -0.245 0.000 1.093 149 D CA -0.276 53.605 54.000 -0.199 0.000 0.845 149 D CB 1.297 41.921 40.800 -0.293 0.000 1.124 149 D HN 0.262 nan 8.370 nan 0.000 0.467 150 E N 2.972 122.997 120.200 -0.292 0.000 2.151 150 E HA 0.254 4.604 4.350 -0.000 0.000 0.275 150 E C -1.766 174.614 176.600 -0.367 0.000 0.936 150 E CA -2.095 54.109 56.400 -0.325 0.000 0.777 150 E CB 1.846 31.350 29.700 -0.328 0.000 1.108 150 E HN 0.240 nan 8.360 nan 0.000 0.401 151 P HA -0.076 nan 4.420 nan 0.000 0.216 151 P C 0.619 177.654 177.300 -0.442 0.000 1.153 151 P CA 1.544 64.326 63.100 -0.530 0.000 0.848 151 P CB 0.314 31.500 31.700 -0.858 0.000 0.787 152 H N -3.117 115.781 119.070 -0.288 0.000 2.426 152 H HA 0.307 4.863 4.556 -0.001 0.000 0.286 152 H C 0.352 175.535 175.328 -0.241 0.000 0.990 152 H CA -0.125 55.743 56.048 -0.299 0.000 1.237 152 H CB 0.335 29.721 29.762 -0.626 0.000 1.466 152 H HN 0.113 nan 8.280 nan 0.000 0.525 153 F N -0.208 119.615 119.950 -0.211 0.000 2.719 153 F HA 0.547 5.073 4.527 -0.001 0.000 0.309 153 F C -1.914 173.825 175.800 -0.101 0.000 1.138 153 F CA -1.823 56.084 58.000 -0.154 0.000 0.943 153 F CB 1.163 40.035 39.000 -0.214 0.000 1.304 153 F HN -0.180 nan 8.300 nan 0.000 0.445 154 V N 0.602 120.652 119.914 0.226 0.000 2.638 154 V HA 0.852 4.972 4.120 -0.000 0.000 0.306 154 V C -1.513 174.697 176.094 0.192 0.000 1.052 154 V CA -0.898 61.486 62.300 0.140 0.000 0.885 154 V CB 0.969 32.825 31.823 0.055 0.000 0.999 154 V HN 1.255 nan 8.190 nan 0.000 0.424 155 V N 6.591 126.604 119.914 0.165 0.000 2.376 155 V HA 0.760 4.880 4.120 -0.000 0.000 0.287 155 V C -0.520 175.612 176.094 0.063 0.000 1.015 155 V CA -0.226 62.145 62.300 0.119 0.000 0.834 155 V CB 1.388 33.293 31.823 0.136 0.000 1.001 155 V HN 1.015 nan 8.190 nan 0.000 0.428 156 M N 5.238 124.860 119.600 0.037 0.000 2.602 156 M HA 0.860 5.340 4.480 -0.000 0.000 0.312 156 M C 0.296 176.604 176.300 0.013 0.000 1.181 156 M CA 0.257 55.566 55.300 0.015 0.000 0.910 156 M CB 2.281 34.867 32.600 -0.022 0.000 1.723 156 M HN 1.084 nan 8.290 nan 0.000 0.459 157 G N 0.993 109.808 108.800 0.024 0.000 2.757 157 G HA2 0.273 4.232 3.960 -0.000 0.000 0.686 157 G HA3 0.273 4.232 3.960 -0.000 0.000 0.686 157 G C 0.110 175.030 174.900 0.034 0.000 1.452 157 G CA -0.166 44.953 45.100 0.032 0.000 0.922 157 G HN 1.588 nan 8.290 nan 0.000 0.588 158 G N -0.278 108.545 108.800 0.038 0.000 2.569 158 G HA2 0.159 4.119 3.960 -0.000 0.000 0.259 158 G HA3 0.159 4.119 3.960 -0.000 0.000 0.259 158 G C 0.777 175.697 174.900 0.033 0.000 1.263 158 G CA 1.075 46.195 45.100 0.033 0.000 0.928 158 G HN 2.550 nan 8.290 nan 0.000 0.572 159 T N 0.603 115.173 114.554 0.027 0.000 2.997 159 T HA 0.497 4.847 4.350 -0.000 0.000 0.311 159 T C 2.044 176.760 174.700 0.026 0.000 1.079 159 T CA 1.198 63.314 62.100 0.026 0.000 0.982 159 T CB -0.428 68.453 68.868 0.021 0.000 1.032 159 T HN 1.552 nan 8.240 nan 0.000 0.581 160 T N 1.922 116.495 114.554 0.032 0.000 2.788 160 T HA -0.106 4.244 4.350 -0.000 0.000 0.268 160 T C 1.626 176.345 174.700 0.032 0.000 1.044 160 T CA 0.780 62.901 62.100 0.035 0.000 1.139 160 T CB -0.173 68.722 68.868 0.045 0.000 0.867 160 T HN 0.524 nan 8.240 nan 0.000 0.454 161 E N 2.146 122.365 120.200 0.032 0.000 2.086 161 E HA -0.117 4.233 4.350 -0.000 0.000 0.205 161 E C -0.001 176.612 176.600 0.021 0.000 1.027 161 E CA 2.014 58.432 56.400 0.031 0.000 0.830 161 E CB -1.669 28.048 29.700 0.027 0.000 0.751 161 E HN 0.505 nan 8.360 nan 0.000 0.456 162 P HA -0.122 nan 4.420 nan 0.000 0.215 162 P C 1.902 179.196 177.300 -0.010 0.000 1.157 162 P CA 1.317 64.418 63.100 0.003 0.000 0.868 162 P CB -0.210 31.492 31.700 0.003 0.000 0.788 163 I N 0.152 120.717 120.570 -0.010 0.000 2.202 163 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 163 I C 2.461 178.542 176.117 -0.060 0.000 1.091 163 I CA 1.556 62.838 61.300 -0.030 0.000 1.368 163 I CB -1.066 36.925 38.000 -0.015 0.000 1.058 163 I HN -0.120 nan 8.210 nan 0.000 0.410 164 A N 0.636 123.447 122.820 -0.016 0.000 2.248 164 A HA -0.107 4.213 4.320 -0.000 0.000 0.210 164 A C 1.832 179.412 177.584 -0.006 0.000 1.174 164 A CA 1.225 53.269 52.037 0.010 0.000 0.750 164 A CB -0.554 18.521 19.000 0.126 0.000 0.780 164 A HN 0.413 nan 8.150 nan 0.000 0.478 165 N N -0.022 118.664 118.700 -0.022 0.000 2.387 165 N HA 0.084 4.824 4.740 -0.000 0.000 0.176 165 N C 1.901 177.385 175.510 -0.043 0.000 1.022 165 N CA 1.187 54.230 53.050 -0.011 0.000 0.883 165 N CB -0.414 38.074 38.487 0.002 0.000 1.019 165 N HN 0.368 nan 8.380 nan 0.000 0.435 166 A N 1.436 124.214 122.820 -0.069 0.000 1.902 166 A HA -0.044 4.275 4.320 -0.000 0.000 0.217 166 A C 2.232 179.743 177.584 -0.121 0.000 1.181 166 A CA 0.991 52.983 52.037 -0.076 0.000 0.623 166 A CB -0.684 18.271 19.000 -0.074 0.000 0.818 166 A HN 0.191 nan 8.150 nan 0.000 0.443 167 L N -1.299 119.776 121.223 -0.247 0.000 2.072 167 L HA -0.104 4.236 4.340 -0.000 0.000 0.205 167 L C 2.509 179.202 176.870 -0.295 0.000 1.079 167 L CA 1.660 56.226 54.840 -0.455 0.000 0.752 167 L CB -0.463 40.912 42.059 -1.140 0.000 0.906 167 L HN 0.273 nan 8.230 nan 0.000 0.436 168 K N -0.005 120.312 120.400 -0.138 0.000 2.360 168 K HA -0.184 4.136 4.320 -0.000 0.000 0.201 168 K C 2.023 178.684 176.600 0.102 0.000 1.046 168 K CA 1.090 57.458 56.287 0.136 0.000 0.945 168 K CB 0.109 32.705 32.500 0.161 0.000 0.750 168 K HN 0.150 nan 8.250 nan 0.000 0.464 169 E N -1.575 118.648 120.200 0.038 0.000 2.421 169 E HA 0.063 4.412 4.350 -0.000 0.000 0.209 169 E C 1.054 177.671 176.600 0.027 0.000 0.871 169 E CA 0.306 56.728 56.400 0.037 0.000 1.064 169 E CB 0.414 30.125 29.700 0.017 0.000 1.075 169 E HN 0.169 nan 8.360 nan 0.000 0.513 170 S N -0.502 115.205 115.700 0.011 0.000 2.511 170 S HA 0.043 4.513 4.470 -0.000 0.000 0.214 170 S C 0.442 175.049 174.600 0.012 0.000 0.997 170 S CA -0.538 57.660 58.200 -0.004 0.000 0.908 170 S CB -0.074 63.108 63.200 -0.030 0.000 0.803 170 S HN 0.259 nan 8.310 nan 0.000 0.504 171 Y N 2.696 122.947 120.300 -0.081 0.000 2.411 171 Y HA 0.481 5.030 4.550 -0.001 0.000 0.333 171 Y C -0.067 175.796 175.900 -0.062 0.000 1.186 171 Y CA -0.151 57.907 58.100 -0.069 0.000 1.381 171 Y CB 0.499 38.941 38.460 -0.030 0.000 1.273 171 Y HN 0.225 nan 8.280 nan 0.000 0.546 172 A N 5.511 127.838 122.820 -0.822 0.000 2.355 172 A HA 0.301 4.620 4.320 -0.000 0.000 0.317 172 A C 0.754 177.731 177.584 -1.012 0.000 1.094 172 A CA -0.463 51.193 52.037 -0.636 0.000 0.764 172 A CB 1.109 19.897 19.000 -0.354 0.000 1.230 172 A HN 0.972 nan 8.150 nan 0.000 0.448 173 E N 1.886 121.775 120.200 -0.519 0.000 2.077 173 E HA -0.130 4.220 4.350 -0.000 0.000 0.193 173 E C -0.020 176.505 176.600 -0.125 0.000 0.989 173 E CA 1.241 57.489 56.400 -0.252 0.000 0.800 173 E CB 0.005 29.672 29.700 -0.054 0.000 0.746 173 E HN 0.726 nan 8.360 nan 0.000 0.452 174 N N 0.395 119.018 118.700 -0.128 0.000 2.813 174 N HA 0.245 4.985 4.740 -0.000 0.000 0.282 174 N C -1.244 174.234 175.510 -0.054 0.000 1.748 174 N CA -0.246 52.775 53.050 -0.048 0.000 0.860 174 N CB 1.590 40.064 38.487 -0.022 0.000 1.204 174 N HN 0.040 nan 8.380 nan 0.000 0.490 175 A N 0.779 123.555 122.820 -0.075 0.000 2.313 175 A HA 0.389 4.709 4.320 -0.000 0.000 0.261 175 A C 0.786 178.389 177.584 0.032 0.000 1.090 175 A CA -0.242 51.755 52.037 -0.067 0.000 0.807 175 A CB 0.698 19.611 19.000 -0.145 0.000 1.055 175 A HN 0.357 nan 8.150 nan 0.000 0.492 176 S N -0.118 115.570 115.700 -0.019 0.000 2.603 176 S HA 0.200 4.670 4.470 -0.000 0.000 0.268 176 S C 1.112 175.629 174.600 -0.139 0.000 1.317 176 S CA -0.124 58.069 58.200 -0.012 0.000 1.012 176 S CB 0.389 63.566 63.200 -0.039 0.000 0.926 176 S HN 0.961 nan 8.310 nan 0.000 0.539 177 L N 3.712 124.817 121.223 -0.195 0.000 2.046 177 L HA -0.002 4.338 4.340 -0.000 0.000 0.208 177 L C 2.552 179.215 176.870 -0.344 0.000 1.077 177 L CA 2.314 56.831 54.840 -0.539 0.000 0.747 177 L CB -1.218 40.650 42.059 -0.318 0.000 0.896 177 L HN 0.928 nan 8.230 nan 0.000 0.432 178 T N -0.682 113.761 114.554 -0.185 0.000 2.708 178 T HA -0.173 4.176 4.350 -0.000 0.000 0.266 178 T C 1.491 176.111 174.700 -0.134 0.000 1.037 178 T CA 1.595 63.615 62.100 -0.134 0.000 1.146 178 T CB -0.325 68.492 68.868 -0.084 0.000 0.865 178 T HN 0.375 nan 8.240 nan 0.000 0.435 179 D N 1.042 121.365 120.400 -0.129 0.000 2.144 179 D HA 0.013 4.653 4.640 -0.000 0.000 0.199 179 D C 2.317 178.537 176.300 -0.133 0.000 0.984 179 D CA 1.141 55.073 54.000 -0.114 0.000 0.834 179 D CB -0.447 40.293 40.800 -0.101 0.000 0.955 179 D HN 0.385 nan 8.370 nan 0.000 0.465 180 A N 0.990 123.698 122.820 -0.188 0.000 1.877 180 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 180 A C 2.275 179.769 177.584 -0.150 0.000 1.186 180 A CA 1.025 52.953 52.037 -0.182 0.000 0.620 180 A CB -0.885 17.923 19.000 -0.319 0.000 0.822 180 A HN 0.319 nan 8.150 nan 0.000 0.443 181 L N -0.834 120.281 121.223 -0.181 0.000 2.042 181 L HA -0.213 4.127 4.340 -0.000 0.000 0.210 181 L C 2.708 179.527 176.870 -0.084 0.000 1.076 181 L CA 2.137 56.903 54.840 -0.124 0.000 0.749 181 L CB -0.359 41.625 42.059 -0.124 0.000 0.893 181 L HN 0.515 nan 8.230 nan 0.000 0.432 182 R N 0.236 120.686 120.500 -0.083 0.000 2.082 182 R HA -0.212 4.128 4.340 -0.000 0.000 0.234 182 R C 2.343 178.608 176.300 -0.059 0.000 1.136 182 R CA 2.242 58.304 56.100 -0.064 0.000 0.935 182 R CB -0.435 29.827 30.300 -0.063 0.000 0.842 182 R HN 0.427 nan 8.270 nan 0.000 0.430 183 I N 0.696 121.226 120.570 -0.066 0.000 2.248 183 I HA -0.326 3.844 4.170 -0.000 0.000 0.248 183 I C 2.482 178.563 176.117 -0.060 0.000 1.107 183 I CA 1.454 62.718 61.300 -0.060 0.000 1.373 183 I CB -0.347 37.618 38.000 -0.058 0.000 1.055 183 I HN 0.402 nan 8.210 nan 0.000 0.418 184 A N 0.166 122.953 122.820 -0.055 0.000 1.855 184 A HA -0.137 4.182 4.320 -0.000 0.000 0.215 184 A C 2.327 179.885 177.584 -0.043 0.000 1.191 184 A CA 1.606 53.613 52.037 -0.049 0.000 0.613 184 A CB -0.941 18.040 19.000 -0.032 0.000 0.829 184 A HN 0.230 nan 8.150 nan 0.000 0.442 185 V N 0.194 120.086 119.914 -0.037 0.000 2.490 185 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 185 V C 2.975 179.050 176.094 -0.030 0.000 1.061 185 V CA 1.665 63.949 62.300 -0.027 0.000 1.064 185 V CB -1.425 30.383 31.823 -0.025 0.000 0.670 185 V HN 0.622 nan 8.190 nan 0.000 0.461 186 A N 0.652 123.449 122.820 -0.038 0.000 1.849 186 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 186 A C 2.507 180.067 177.584 -0.040 0.000 1.202 186 A CA 2.552 54.566 52.037 -0.038 0.000 0.629 186 A CB -1.143 17.831 19.000 -0.043 0.000 0.834 186 A HN 0.604 nan 8.150 nan 0.000 0.447 187 A N -0.732 122.055 122.820 -0.056 0.000 1.948 187 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 187 A C 2.256 179.816 177.584 -0.040 0.000 1.177 187 A CA 1.791 53.790 52.037 -0.063 0.000 0.636 187 A CB -0.699 18.238 19.000 -0.107 0.000 0.815 187 A HN 0.702 nan 8.150 nan 0.000 0.449 188 L N -1.174 120.029 121.223 -0.032 0.000 2.046 188 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 188 L C 2.614 179.477 176.870 -0.012 0.000 1.077 188 L CA 1.991 56.821 54.840 -0.017 0.000 0.747 188 L CB -0.239 41.814 42.059 -0.010 0.000 0.896 188 L HN 0.379 nan 8.230 nan 0.000 0.432 189 R N 1.169 121.660 120.500 -0.015 0.000 2.094 189 R HA -0.075 4.265 4.340 -0.000 0.000 0.239 189 R C 1.220 177.515 176.300 -0.009 0.000 1.137 189 R CA 1.276 57.369 56.100 -0.011 0.000 0.943 189 R CB -1.190 29.102 30.300 -0.013 0.000 0.850 189 R HN 0.501 nan 8.270 nan 0.000 0.433 204 G N -0.506 108.296 108.800 0.002 0.000 2.532 204 G HA2 0.494 4.453 3.960 -0.000 0.000 0.291 204 G HA3 0.494 4.453 3.960 -0.000 0.000 0.291 204 G C 1.027 175.930 174.900 0.005 0.000 1.349 204 G CA -0.192 44.909 45.100 0.002 0.000 1.038 204 G HN -0.019 nan 8.290 nan 0.000 0.518 205 V N 0.935 120.851 119.914 0.004 0.000 2.332 205 V HA -0.207 3.912 4.120 -0.000 0.000 0.248 205 V C 3.279 179.379 176.094 0.011 0.000 1.055 205 V CA 2.514 64.819 62.300 0.008 0.000 1.038 205 V CB -0.970 30.857 31.823 0.007 0.000 0.651 205 V HN 0.781 nan 8.190 nan 0.000 0.450 206 A N 0.238 123.063 122.820 0.009 0.000 2.178 206 A HA -0.080 4.239 4.320 -0.000 0.000 0.218 206 A C 1.777 179.368 177.584 0.012 0.000 1.157 206 A CA 1.565 53.608 52.037 0.010 0.000 0.689 206 A CB -0.356 18.648 19.000 0.007 0.000 0.787 206 A HN 0.744 nan 8.150 nan 0.000 0.465 207 S N -1.207 114.501 115.700 0.012 0.000 2.474 207 S HA 0.717 5.187 4.470 -0.000 0.000 0.224 207 S C -0.552 174.059 174.600 0.018 0.000 1.209 207 S CA -0.602 57.606 58.200 0.014 0.000 1.212 207 S CB -0.455 62.752 63.200 0.010 0.000 1.137 207 S HN 0.217 nan 8.310 nan 0.000 0.446 208 L N 0.178 121.415 121.223 0.023 0.000 2.582 208 L HA 0.604 4.944 4.340 -0.000 0.000 0.257 208 L C -1.073 175.821 176.870 0.040 0.000 0.974 208 L CA -0.521 54.336 54.840 0.029 0.000 0.851 208 L CB 2.495 44.567 42.059 0.022 0.000 1.424 208 L HN 0.273 nan 8.230 nan 0.000 0.412 209 E N 1.241 121.471 120.200 0.050 0.000 2.244 209 E HA 0.604 4.954 4.350 -0.000 0.000 0.260 209 E C -1.697 174.948 176.600 0.075 0.000 0.884 209 E CA -0.388 56.052 56.400 0.067 0.000 0.777 209 E CB 2.988 32.739 29.700 0.084 0.000 1.197 209 E HN 0.202 nan 8.360 nan 0.000 0.416 210 V N 1.439 121.394 119.914 0.067 0.000 2.914 210 V HA 0.945 5.064 4.120 -0.000 0.000 0.314 210 V C -0.530 175.597 176.094 0.056 0.000 1.084 210 V CA -0.481 61.861 62.300 0.070 0.000 0.963 210 V CB 1.896 33.737 31.823 0.030 0.000 1.025 210 V HN 0.830 nan 8.190 nan 0.000 0.432 211 A N 2.281 125.146 122.820 0.074 0.000 2.544 211 A HA 0.906 5.225 4.320 -0.000 0.000 0.291 211 A C -1.355 176.238 177.584 0.015 0.000 1.055 211 A CA -0.032 51.979 52.037 -0.042 0.000 0.651 211 A CB 1.552 20.442 19.000 -0.185 0.000 1.296 211 A HN 1.790 nan 8.150 nan 0.000 0.431 212 V N -2.305 117.542 119.914 -0.112 0.000 3.181 212 V HA 0.811 4.930 4.120 -0.000 0.000 0.308 212 V C -0.976 175.111 176.094 -0.012 0.000 1.214 212 V CA -0.905 61.369 62.300 -0.043 0.000 1.053 212 V CB 1.824 33.669 31.823 0.037 0.000 1.069 212 V HN 0.897 nan 8.190 nan 0.000 0.441 213 L N 1.824 123.066 121.223 0.031 0.000 2.313 213 L HA 0.488 4.828 4.340 -0.000 0.000 0.273 213 L C -0.665 176.225 176.870 0.034 0.000 1.028 213 L CA -0.174 54.727 54.840 0.102 0.000 0.871 213 L CB 0.988 43.125 42.059 0.130 0.000 1.242 213 L HN 0.769 nan 8.230 nan 0.000 0.434 214 D N 2.242 122.673 120.400 0.052 0.000 2.338 214 D HA 0.217 4.856 4.640 -0.000 0.000 0.255 214 D C 1.046 177.375 176.300 0.049 0.000 1.237 214 D CA 0.048 54.075 54.000 0.045 0.000 0.883 214 D CB 1.882 42.722 40.800 0.065 0.000 1.087 214 D HN 0.545 nan 8.370 nan 0.000 0.485 215 A N 4.672 127.492 122.820 -0.001 0.000 2.070 215 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 215 A C 1.879 179.512 177.584 0.082 0.000 1.159 215 A CA 0.989 53.032 52.037 0.010 0.000 0.656 215 A CB -0.234 18.728 19.000 -0.064 0.000 0.800 215 A HN 0.614 nan 8.150 nan 0.000 0.453 216 N N -0.191 118.568 118.700 0.099 0.000 2.300 216 N HA -0.035 4.705 4.740 -0.000 0.000 0.179 216 N C 0.575 176.291 175.510 0.343 0.000 1.016 216 N CA 0.274 53.442 53.050 0.198 0.000 0.876 216 N CB -0.243 38.323 38.487 0.132 0.000 0.979 216 N HN 0.444 nan 8.380 nan 0.000 0.432 217 R N 1.773 122.391 120.500 0.197 0.000 2.537 217 R HA -0.027 4.313 4.340 -0.000 0.000 0.281 217 R C -1.185 175.191 176.300 0.126 0.000 0.988 217 R CA -0.811 55.367 56.100 0.130 0.000 1.077 217 R CB 0.560 30.917 30.300 0.094 0.000 0.932 217 R HN 0.171 nan 8.270 nan 0.000 0.409 218 P HA -0.154 nan 4.420 nan 0.000 0.215 218 P C 0.682 177.969 177.300 -0.021 0.000 1.157 218 P CA 1.432 64.391 63.100 -0.235 0.000 0.863 218 P CB 0.273 31.786 31.700 -0.312 0.000 0.787 219 R N -1.080 119.428 120.500 0.012 0.000 2.207 219 R HA 0.222 4.562 4.340 -0.000 0.000 0.180 219 R C 0.811 177.155 176.300 0.075 0.000 1.445 219 R CA -0.089 56.047 56.100 0.059 0.000 1.217 219 R CB 0.445 30.761 30.300 0.028 0.000 1.135 219 R HN -0.104 nan 8.270 nan 0.000 0.481 220 R N 1.242 121.775 120.500 0.055 0.000 2.325 220 R HA 0.191 4.531 4.340 -0.000 0.000 0.323 220 R C 0.572 176.945 176.300 0.122 0.000 1.177 220 R CA 0.068 56.217 56.100 0.080 0.000 1.018 220 R CB 1.245 31.584 30.300 0.064 0.000 1.070 220 R HN 0.376 nan 8.270 nan 0.000 0.495 221 A N 4.325 127.234 122.820 0.148 0.000 1.930 221 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 221 A C 0.718 178.413 177.584 0.185 0.000 1.175 221 A CA 0.534 52.662 52.037 0.152 0.000 0.627 221 A CB -0.176 18.910 19.000 0.143 0.000 0.815 221 A HN 0.663 nan 8.150 nan 0.000 0.443 222 F N 2.332 122.347 119.950 0.109 0.000 2.557 222 F HA 0.304 4.831 4.527 -0.000 0.000 0.384 222 F C 0.687 176.554 175.800 0.112 0.000 1.057 222 F CA -0.067 58.016 58.000 0.137 0.000 1.169 222 F CB 0.285 39.375 39.000 0.151 0.000 1.070 222 F HN 0.306 nan 8.300 nan 0.000 0.554 223 R N 5.978 126.232 120.500 -0.409 0.000 2.574 223 R HA 0.487 4.827 4.340 -0.000 0.000 0.288 223 R C -1.403 174.646 176.300 -0.419 0.000 1.004 223 R CA -1.157 54.782 56.100 -0.268 0.000 0.895 223 R CB 1.278 31.529 30.300 -0.081 0.000 1.191 223 R HN 0.712 nan 8.270 nan 0.000 0.444 224 R N 3.626 123.965 120.500 -0.268 0.000 2.229 224 R HA 0.358 4.698 4.340 -0.000 0.000 0.332 224 R C 0.074 176.338 176.300 -0.060 0.000 0.989 224 R CA -0.754 55.245 56.100 -0.169 0.000 0.842 224 R CB 0.642 30.929 30.300 -0.023 0.000 1.119 224 R HN 0.814 nan 8.270 nan 0.000 0.456 225 I N 0.727 121.265 120.570 -0.052 0.000 2.452 225 I HA 0.284 4.453 4.170 -0.000 0.000 0.287 225 I C -0.599 175.516 176.117 -0.003 0.000 1.079 225 I CA 0.228 61.514 61.300 -0.023 0.000 1.387 225 I CB 1.438 39.422 38.000 -0.027 0.000 1.404 225 I HN 0.693 nan 8.210 nan 0.000 0.522 226 T N 4.061 118.618 114.554 0.004 0.000 2.952 226 T HA 0.690 5.040 4.350 -0.000 0.000 0.305 226 T C 0.022 174.729 174.700 0.011 0.000 1.064 226 T CA 0.522 62.631 62.100 0.014 0.000 1.008 226 T CB 0.957 69.840 68.868 0.025 0.000 1.078 226 T HN 1.656 nan 8.240 nan 0.000 0.459 227 G N 3.295 112.102 108.800 0.011 0.000 2.512 227 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.240 227 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.240 227 G C 1.193 176.095 174.900 0.004 0.000 1.246 227 G CA 0.794 45.899 45.100 0.009 0.000 0.919 227 G HN 1.837 nan 8.290 nan 0.000 0.577 228 S N 0.178 115.880 115.700 0.003 0.000 2.370 228 S HA 0.041 4.510 4.470 -0.000 0.000 0.226 228 S C 2.736 177.335 174.600 -0.002 0.000 1.033 228 S CA 2.822 61.022 58.200 0.000 0.000 1.011 228 S CB -0.884 62.317 63.200 0.001 0.000 0.852 228 S HN 2.179 nan 8.310 nan 0.000 0.457 229 A N 2.116 124.935 122.820 -0.002 0.000 1.940 229 A HA 0.055 4.375 4.320 -0.000 0.000 0.219 229 A C 2.207 179.786 177.584 -0.009 0.000 1.176 229 A CA 1.436 53.470 52.037 -0.005 0.000 0.631 229 A CB -0.865 18.133 19.000 -0.003 0.000 0.814 229 A HN 0.534 nan 8.150 nan 0.000 0.446 230 L N -0.814 120.405 121.223 -0.007 0.000 1.955 230 L HA -0.281 4.059 4.340 -0.000 0.000 0.213 230 L C 2.772 179.635 176.870 -0.013 0.000 1.072 230 L CA 2.505 57.339 54.840 -0.011 0.000 0.755 230 L CB -0.638 41.419 42.059 -0.003 0.000 0.888 230 L HN 0.603 nan 8.230 nan 0.000 0.432 231 Q N -0.507 119.288 119.800 -0.009 0.000 2.112 231 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 231 Q C 2.105 178.097 176.000 -0.013 0.000 0.987 231 Q CA 2.129 57.926 55.803 -0.010 0.000 0.858 231 Q CB -0.194 28.540 28.738 -0.006 0.000 0.905 231 Q HN 0.696 nan 8.270 nan 0.000 0.420 232 A N 0.343 123.155 122.820 -0.013 0.000 1.986 232 A HA -0.190 4.129 4.320 -0.000 0.000 0.220 232 A C 1.790 179.361 177.584 -0.021 0.000 1.171 232 A CA 1.258 53.286 52.037 -0.015 0.000 0.640 232 A CB -0.560 18.433 19.000 -0.012 0.000 0.811 232 A HN 0.458 nan 8.150 nan 0.000 0.451 233 L N 0.461 121.668 121.223 -0.026 0.000 2.650 233 L HA 0.161 4.501 4.340 -0.000 0.000 0.235 233 L C 0.654 177.502 176.870 -0.037 0.000 1.149 233 L CA -0.187 54.632 54.840 -0.036 0.000 0.887 233 L CB -1.250 40.782 42.059 -0.046 0.000 1.021 233 L HN 0.435 nan 8.230 nan 0.000 0.441 234 L N 0.000 121.206 121.223 -0.029 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502