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 2vt3_1_B DATA FIRST_RESID 7 DATA SEQUENCE KIPQATAKRL PLYYRFLKNL HASGKQRVSS AELSDAVKVD SATIRRDFSY DATA SEQUENCE FGALGKKGYG YNVDYLLSFF RKTLDQDEMT DVILIGVGNL GTAFLHYNFT DATA SEQUENCE KNNNTKISMA FDINESKIGT EVGGVPVYNL DDLEQHVKDE SVAILTVPAV DATA SEQUENCE AAQSITDRLV ALGIKGILNF TPARLNVPEH IRIHHIDLAV ELQSLVYFLK DATA SEQUENCE HYSVLEEI 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.562 176.600 -0.064 0.000 0.988 7 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 7 K CB 0.000 32.487 32.500 -0.021 0.000 1.064 8 I N 4.202 124.703 120.570 -0.115 0.000 3.298 8 I HA -0.147 4.019 4.170 -0.006 0.000 0.327 8 I C -1.735 174.181 176.117 -0.335 0.000 1.247 8 I CA -0.447 60.632 61.300 -0.369 0.000 1.416 8 I CB -0.347 37.541 38.000 -0.186 0.000 1.360 8 I HN 0.209 nan 8.210 nan 0.000 0.507 9 P HA -0.045 nan 4.420 nan 0.000 0.264 9 P C 0.461 177.662 177.300 -0.165 0.000 1.183 9 P CA 0.074 63.014 63.100 -0.267 0.000 0.763 9 P CB 0.523 32.055 31.700 -0.280 0.000 0.807 10 Q N 2.446 122.190 119.800 -0.094 0.000 2.096 10 Q HA -0.281 4.055 4.340 -0.006 0.000 0.208 10 Q C 2.045 178.021 176.000 -0.039 0.000 0.993 10 Q CA 2.269 58.040 55.803 -0.053 0.000 0.862 10 Q CB -0.581 28.134 28.738 -0.039 0.000 0.915 10 Q HN 0.615 nan 8.270 nan 0.000 0.416 11 A N 0.421 123.215 122.820 -0.043 0.000 1.908 11 A HA -0.218 4.098 4.320 -0.006 0.000 0.218 11 A C 2.256 179.841 177.584 0.000 0.000 1.181 11 A CA 2.035 54.059 52.037 -0.022 0.000 0.627 11 A CB -0.945 18.044 19.000 -0.019 0.000 0.818 11 A HN 0.368 nan 8.150 nan 0.000 0.445 12 T N 0.254 114.794 114.554 -0.024 0.000 2.674 12 T HA -0.022 4.324 4.350 -0.006 0.000 0.265 12 T C 2.281 177.083 174.700 0.170 0.000 1.039 12 T CA 1.774 63.889 62.100 0.025 0.000 1.150 12 T CB -0.584 68.167 68.868 -0.195 0.000 0.864 12 T HN 0.623 nan 8.240 nan 0.000 0.427 13 A N 1.664 124.541 122.820 0.095 0.000 1.948 13 A HA -0.178 4.138 4.320 -0.006 0.000 0.220 13 A C 2.206 179.847 177.584 0.095 0.000 1.177 13 A CA 1.795 53.921 52.037 0.147 0.000 0.636 13 A CB -0.514 18.518 19.000 0.052 0.000 0.815 13 A HN 0.489 nan 8.150 nan 0.000 0.449 14 K N -0.957 119.469 120.400 0.043 0.000 2.283 14 K HA -0.031 4.285 4.320 -0.006 0.000 0.202 14 K C 2.095 178.684 176.600 -0.018 0.000 1.048 14 K CA 0.985 57.274 56.287 0.003 0.000 0.948 14 K CB -0.086 32.405 32.500 -0.013 0.000 0.742 14 K HN 0.382 nan 8.250 nan 0.000 0.458 15 R N 0.297 120.805 120.500 0.013 0.000 2.240 15 R HA -0.007 4.329 4.340 -0.006 0.000 0.203 15 R C 2.052 178.266 176.300 -0.144 0.000 1.011 15 R CA 0.195 56.226 56.100 -0.115 0.000 1.007 15 R CB -0.073 30.171 30.300 -0.095 0.000 0.911 15 R HN 0.082 nan 8.270 nan 0.000 0.468 16 L N 1.924 123.150 121.223 0.005 0.000 2.012 16 L HA -0.085 4.251 4.340 -0.006 0.000 0.210 16 L C -1.117 175.637 176.870 -0.193 0.000 1.073 16 L CA 2.033 56.735 54.840 -0.229 0.000 0.748 16 L CB -0.828 41.007 42.059 -0.373 0.000 0.891 16 L HN 0.013 nan 8.230 nan 0.000 0.431 17 P HA -0.109 nan 4.420 nan 0.000 0.220 17 P C 1.821 179.153 177.300 0.054 0.000 1.148 17 P CA 0.978 64.080 63.100 0.003 0.000 0.803 17 P CB 0.015 31.709 31.700 -0.009 0.000 0.782 18 L N -1.908 119.283 121.223 -0.053 0.000 2.027 18 L HA -0.134 4.203 4.340 -0.006 0.000 0.206 18 L C 2.492 179.370 176.870 0.013 0.000 1.074 18 L CA 1.756 56.551 54.840 -0.076 0.000 0.745 18 L CB -1.966 39.963 42.059 -0.217 0.000 0.898 18 L HN -0.007 nan 8.230 nan 0.000 0.433 19 Y N -2.118 118.221 120.300 0.066 0.000 2.114 19 Y HA -0.394 4.152 4.550 -0.007 0.000 0.282 19 Y C 2.679 178.730 175.900 0.251 0.000 1.165 19 Y CA 1.819 60.014 58.100 0.158 0.000 1.148 19 Y CB -0.612 37.781 38.460 -0.112 0.000 0.972 19 Y HN 0.160 nan 8.280 nan 0.000 0.504 20 Y N 1.169 121.573 120.300 0.174 0.000 2.128 20 Y HA -0.259 4.288 4.550 -0.006 0.000 0.284 20 Y C 2.381 178.373 175.900 0.153 0.000 1.154 20 Y CA 1.430 59.633 58.100 0.172 0.000 1.149 20 Y CB -0.467 38.017 38.460 0.040 0.000 0.976 20 Y HN -0.060 nan 8.280 nan 0.000 0.505 21 R N -1.100 119.398 120.500 -0.003 0.000 2.081 21 R HA -0.190 4.146 4.340 -0.006 0.000 0.235 21 R C 2.216 178.521 176.300 0.008 0.000 1.131 21 R CA 1.688 57.737 56.100 -0.085 0.000 0.960 21 R CB -0.939 29.389 30.300 0.048 0.000 0.856 21 R HN 0.410 nan 8.270 nan 0.000 0.436 22 F N 1.759 121.705 119.950 -0.007 0.000 2.069 22 F HA -0.184 4.339 4.527 -0.007 0.000 0.298 22 F C 1.953 177.782 175.800 0.048 0.000 1.113 22 F CA 1.429 59.455 58.000 0.044 0.000 1.214 22 F CB -0.520 38.551 39.000 0.117 0.000 0.978 22 F HN -0.100 nan 8.300 nan 0.000 0.474 23 L N 0.064 121.244 121.223 -0.073 0.000 2.083 23 L HA -0.252 4.084 4.340 -0.006 0.000 0.209 23 L C 2.596 179.353 176.870 -0.189 0.000 1.083 23 L CA 1.512 56.249 54.840 -0.172 0.000 0.752 23 L CB -0.641 41.459 42.059 0.069 0.000 0.899 23 L HN 0.097 nan 8.230 nan 0.000 0.433 24 K N -0.068 120.178 120.400 -0.258 0.000 2.020 24 K HA -0.275 4.041 4.320 -0.006 0.000 0.212 24 K C 1.903 178.438 176.600 -0.109 0.000 1.050 24 K CA 2.205 58.345 56.287 -0.244 0.000 0.929 24 K CB -0.249 32.020 32.500 -0.384 0.000 0.714 24 K HN 0.258 nan 8.250 nan 0.000 0.443 25 N N 0.434 119.061 118.700 -0.121 0.000 2.120 25 N HA -0.163 4.574 4.740 -0.006 0.000 0.188 25 N C 1.642 177.084 175.510 -0.113 0.000 1.024 25 N CA 0.895 53.896 53.050 -0.080 0.000 0.852 25 N CB -0.074 38.397 38.487 -0.026 0.000 1.003 25 N HN -0.035 nan 8.380 nan 0.000 0.424 26 L N 0.791 121.875 121.223 -0.233 0.000 2.042 26 L HA -0.165 4.171 4.340 -0.006 0.000 0.210 26 L C 2.382 179.198 176.870 -0.090 0.000 1.076 26 L CA 1.659 56.367 54.840 -0.221 0.000 0.749 26 L CB -1.406 40.419 42.059 -0.390 0.000 0.893 26 L HN 0.487 nan 8.230 nan 0.000 0.432 27 H N -0.701 118.287 119.070 -0.138 0.000 2.363 27 H HA -0.069 4.483 4.556 -0.006 0.000 0.301 27 H C 1.985 177.278 175.328 -0.058 0.000 1.074 27 H CA 1.322 57.322 56.048 -0.080 0.000 1.354 27 H CB 0.430 30.150 29.762 -0.070 0.000 1.397 27 H HN 0.288 nan 8.280 nan 0.000 0.516 28 A N 0.777 123.573 122.820 -0.039 0.000 1.948 28 A HA -0.207 4.109 4.320 -0.006 0.000 0.220 28 A C 2.694 180.222 177.584 -0.093 0.000 1.177 28 A CA 2.213 54.210 52.037 -0.067 0.000 0.636 28 A CB -0.884 18.107 19.000 -0.016 0.000 0.815 28 A HN 0.656 nan 8.150 nan 0.000 0.449 29 S N -1.904 113.747 115.700 -0.082 0.000 2.507 29 S HA 0.294 4.761 4.470 -0.006 0.000 0.235 29 S C 1.539 176.090 174.600 -0.082 0.000 0.988 29 S CA 1.265 59.424 58.200 -0.067 0.000 0.944 29 S CB -0.450 62.719 63.200 -0.052 0.000 0.762 29 S HN 2.016 nan 8.310 nan 0.000 0.526 30 G N 0.739 109.463 108.800 -0.128 0.000 2.175 30 G HA2 -0.292 3.664 3.960 -0.006 0.000 0.244 30 G HA3 -0.292 3.664 3.960 -0.006 0.000 0.244 30 G C 0.004 174.851 174.900 -0.088 0.000 0.982 30 G CA 0.140 45.167 45.100 -0.123 0.000 0.641 30 G HN 0.746 nan 8.290 nan 0.000 0.527 31 K N 0.699 121.054 120.400 -0.076 0.000 2.451 31 K HA 0.375 4.691 4.320 -0.006 0.000 0.280 31 K C 1.484 178.067 176.600 -0.028 0.000 1.020 31 K CA 0.553 56.810 56.287 -0.050 0.000 1.008 31 K CB 0.248 32.716 32.500 -0.054 0.000 0.917 31 K HN 0.444 nan 8.250 nan 0.000 0.478 32 Q N 2.894 122.681 119.800 -0.023 0.000 2.349 32 Q HA 0.093 4.429 4.340 -0.006 0.000 0.209 32 Q C 0.006 175.999 176.000 -0.011 0.000 0.920 32 Q CA 0.669 56.478 55.803 0.009 0.000 0.901 32 Q CB 0.602 29.349 28.738 0.015 0.000 1.021 32 Q HN 0.444 nan 8.270 nan 0.000 0.519 33 R N 0.010 120.447 120.500 -0.105 0.000 2.807 33 R HA 0.642 4.978 4.340 -0.006 0.000 0.276 33 R C -1.514 174.756 176.300 -0.050 0.000 0.979 33 R CA -0.619 55.371 56.100 -0.183 0.000 0.928 33 R CB 2.719 32.738 30.300 -0.469 0.000 1.191 33 R HN -0.098 nan 8.270 nan 0.000 0.471 34 V N 1.361 121.304 119.914 0.047 0.000 2.760 34 V HA 0.433 4.549 4.120 -0.006 0.000 0.309 34 V C -0.502 175.723 176.094 0.218 0.000 1.077 34 V CA -0.415 61.973 62.300 0.148 0.000 0.910 34 V CB 2.263 34.214 31.823 0.212 0.000 1.008 34 V HN 1.001 nan 8.190 nan 0.000 0.424 35 S N 4.053 119.863 115.700 0.183 0.000 2.693 35 S HA 0.390 4.856 4.470 -0.006 0.000 0.276 35 S C 1.165 175.904 174.600 0.230 0.000 1.192 35 S CA 0.175 58.479 58.200 0.173 0.000 0.994 35 S CB 1.519 64.772 63.200 0.088 0.000 1.012 35 S HN 0.833 nan 8.310 nan 0.000 0.550 36 S N 1.002 116.820 115.700 0.198 0.000 2.374 36 S HA -0.126 4.340 4.470 -0.006 0.000 0.227 36 S C 2.209 176.851 174.600 0.069 0.000 1.037 36 S CA 1.415 59.685 58.200 0.116 0.000 1.024 36 S CB -1.085 62.160 63.200 0.074 0.000 0.861 36 S HN 0.896 nan 8.310 nan 0.000 0.456 37 A N 1.409 124.269 122.820 0.068 0.000 1.902 37 A HA -0.147 4.169 4.320 -0.006 0.000 0.217 37 A C 1.996 179.614 177.584 0.058 0.000 1.181 37 A CA 1.513 53.579 52.037 0.048 0.000 0.623 37 A CB -0.554 18.469 19.000 0.038 0.000 0.818 37 A HN 0.561 nan 8.150 nan 0.000 0.443 38 E N -0.240 120.023 120.200 0.105 0.000 2.110 38 E HA -0.138 4.209 4.350 -0.006 0.000 0.193 38 E C 1.931 178.591 176.600 0.100 0.000 0.988 38 E CA 1.061 57.548 56.400 0.144 0.000 0.804 38 E CB -0.278 29.572 29.700 0.250 0.000 0.745 38 E HN 0.620 nan 8.360 nan 0.000 0.458 39 L N 0.627 121.955 121.223 0.174 0.000 2.017 39 L HA -0.188 4.148 4.340 -0.006 0.000 0.208 39 L C 2.522 179.421 176.870 0.047 0.000 1.073 39 L CA 0.984 55.929 54.840 0.175 0.000 0.745 39 L CB -0.268 41.916 42.059 0.208 0.000 0.894 39 L HN 0.057 nan 8.230 nan 0.000 0.432 40 S N -0.419 115.300 115.700 0.032 0.000 2.356 40 S HA -0.197 4.269 4.470 -0.006 0.000 0.223 40 S C 1.563 176.133 174.600 -0.051 0.000 1.032 40 S CA 1.408 59.612 58.200 0.007 0.000 1.005 40 S CB -0.342 62.862 63.200 0.007 0.000 0.867 40 S HN 0.432 nan 8.310 nan 0.000 0.449 41 D N 1.770 122.127 120.400 -0.071 0.000 2.123 41 D HA -0.039 4.597 4.640 -0.006 0.000 0.196 41 D C 2.163 178.346 176.300 -0.195 0.000 0.992 41 D CA 1.262 55.202 54.000 -0.100 0.000 0.833 41 D CB -0.494 40.263 40.800 -0.072 0.000 0.954 41 D HN 0.388 nan 8.370 nan 0.000 0.455 42 A N 0.549 123.142 122.820 -0.378 0.000 1.908 42 A HA -0.143 4.173 4.320 -0.006 0.000 0.218 42 A C 2.207 179.591 177.584 -0.334 0.000 1.181 42 A CA 2.118 53.787 52.037 -0.614 0.000 0.627 42 A CB -0.388 17.660 19.000 -1.586 0.000 0.818 42 A HN 0.264 nan 8.150 nan 0.000 0.445 43 V N -5.550 114.223 119.914 -0.235 0.000 3.427 43 V HA 0.283 4.399 4.120 -0.006 0.000 0.305 43 V C 0.016 176.035 176.094 -0.124 0.000 1.412 43 V CA 0.076 62.256 62.300 -0.200 0.000 1.086 43 V CB -0.379 31.253 31.823 -0.318 0.000 0.964 43 V HN 0.370 nan 8.190 nan 0.000 0.439 44 K N 0.522 120.861 120.400 -0.101 0.000 3.150 44 K HA -0.144 4.172 4.320 -0.006 0.000 0.267 44 K C 0.022 176.598 176.600 -0.040 0.000 1.028 44 K CA 1.118 57.367 56.287 -0.064 0.000 0.753 44 K CB -2.561 29.904 32.500 -0.058 0.000 1.288 44 K HN 1.097 nan 8.250 nan 0.000 0.473 45 V N -2.877 117.022 119.914 -0.025 0.000 3.165 45 V HA 0.730 4.846 4.120 -0.006 0.000 0.307 45 V C 0.191 176.287 176.094 0.003 0.000 1.281 45 V CA -0.690 61.609 62.300 -0.002 0.000 1.056 45 V CB 1.942 33.778 31.823 0.020 0.000 1.178 45 V HN 0.228 nan 8.190 nan 0.000 0.475 46 D N -1.333 119.073 120.400 0.010 0.000 2.442 46 D HA 0.468 5.104 4.640 -0.006 0.000 0.254 46 D C 0.859 177.163 176.300 0.007 0.000 1.069 46 D CA -0.230 53.774 54.000 0.007 0.000 1.017 46 D CB 1.416 42.219 40.800 0.006 0.000 1.172 46 D HN 0.322 nan 8.370 nan 0.000 0.561 47 S N -0.710 114.991 115.700 0.002 0.000 2.399 47 S HA -0.096 4.370 4.470 -0.006 0.000 0.231 47 S C 1.898 176.490 174.600 -0.013 0.000 1.022 47 S CA 1.126 59.322 58.200 -0.007 0.000 0.983 47 S CB -0.543 62.658 63.200 0.001 0.000 0.803 47 S HN 0.630 nan 8.310 nan 0.000 0.480 48 A N 0.964 123.783 122.820 -0.001 0.000 1.930 48 A HA -0.092 4.224 4.320 -0.006 0.000 0.217 48 A C 2.284 179.874 177.584 0.009 0.000 1.175 48 A CA 1.942 53.981 52.037 0.003 0.000 0.627 48 A CB -1.181 17.823 19.000 0.008 0.000 0.815 48 A HN 0.470 nan 8.150 nan 0.000 0.443 49 T N 0.542 115.108 114.554 0.020 0.000 2.746 49 T HA -0.106 4.240 4.350 -0.006 0.000 0.267 49 T C 1.782 176.509 174.700 0.044 0.000 1.039 49 T CA 1.387 63.515 62.100 0.047 0.000 1.142 49 T CB -0.275 68.628 68.868 0.058 0.000 0.866 49 T HN 0.300 nan 8.240 nan 0.000 0.444 50 I N 1.429 121.985 120.570 -0.022 0.000 2.163 50 I HA -0.133 4.034 4.170 -0.006 0.000 0.243 50 I C 2.590 178.551 176.117 -0.260 0.000 1.085 50 I CA 1.343 62.513 61.300 -0.217 0.000 1.347 50 I CB -1.124 36.670 38.000 -0.343 0.000 1.044 50 I HN 0.247 nan 8.210 nan 0.000 0.408 51 R N 1.015 121.446 120.500 -0.116 0.000 2.094 51 R HA -0.203 4.133 4.340 -0.006 0.000 0.239 51 R C 2.496 178.814 176.300 0.029 0.000 1.137 51 R CA 1.816 57.905 56.100 -0.019 0.000 0.943 51 R CB -0.154 30.146 30.300 -0.000 0.000 0.850 51 R HN 0.281 nan 8.270 nan 0.000 0.433 52 R N 0.005 120.517 120.500 0.020 0.000 2.073 52 R HA -0.108 4.228 4.340 -0.006 0.000 0.234 52 R C 2.021 178.364 176.300 0.071 0.000 1.134 52 R CA 1.694 57.801 56.100 0.012 0.000 0.952 52 R CB -0.349 29.985 30.300 0.058 0.000 0.850 52 R HN 0.339 nan 8.270 nan 0.000 0.433 53 D N 0.231 120.710 120.400 0.132 0.000 2.092 53 D HA -0.164 4.472 4.640 -0.006 0.000 0.193 53 D C 1.670 177.974 176.300 0.005 0.000 0.994 53 D CA 1.250 55.287 54.000 0.062 0.000 0.828 53 D CB -0.249 40.717 40.800 0.278 0.000 0.963 53 D HN 0.056 nan 8.370 nan 0.000 0.450 54 F N 1.011 120.939 119.950 -0.036 0.000 2.269 54 F HA -0.067 4.457 4.527 -0.006 0.000 0.301 54 F C 2.669 178.514 175.800 0.075 0.000 1.082 54 F CA 0.448 58.513 58.000 0.107 0.000 1.360 54 F CB -0.804 38.240 39.000 0.073 0.000 1.041 54 F HN -0.127 nan 8.300 nan 0.000 0.512 55 S N -1.273 114.510 115.700 0.139 0.000 2.368 55 S HA -0.177 4.289 4.470 -0.006 0.000 0.224 55 S C 1.946 176.509 174.600 -0.062 0.000 1.029 55 S CA 0.902 59.096 58.200 -0.009 0.000 0.988 55 S CB -0.525 62.591 63.200 -0.140 0.000 0.838 55 S HN 0.377 nan 8.310 nan 0.000 0.462 56 Y N 0.230 120.489 120.300 -0.069 0.000 2.224 56 Y HA -0.071 4.475 4.550 -0.006 0.000 0.289 56 Y C 1.814 177.706 175.900 -0.014 0.000 1.146 56 Y CA 1.147 59.174 58.100 -0.122 0.000 1.182 56 Y CB -0.323 37.959 38.460 -0.295 0.000 0.983 56 Y HN 0.277 nan 8.280 nan 0.000 0.524 57 F N -1.215 118.931 119.950 0.327 0.000 2.615 57 F HA 0.163 4.686 4.527 -0.007 0.000 0.297 57 F C 1.898 177.921 175.800 0.371 0.000 1.124 57 F CA 0.386 58.575 58.000 0.315 0.000 1.451 57 F CB -0.104 39.098 39.000 0.337 0.000 1.103 57 F HN 0.079 nan 8.300 nan 0.000 0.569 58 G N 1.192 110.228 108.800 0.393 0.000 2.160 58 G HA2 -0.177 3.779 3.960 -0.006 0.000 0.244 58 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.244 58 G C 0.025 174.949 174.900 0.039 0.000 1.022 58 G CA -0.091 45.173 45.100 0.272 0.000 0.741 58 G HN 0.605 nan 8.290 nan 0.000 0.508 59 A N -0.148 122.625 122.820 -0.078 0.000 2.366 59 A HA 0.771 5.087 4.320 -0.006 0.000 0.272 59 A C 0.390 177.956 177.584 -0.029 0.000 1.135 59 A CA -0.146 51.602 52.037 -0.482 0.000 0.804 59 A CB 0.535 19.094 19.000 -0.736 0.000 1.064 59 A HN 0.870 nan 8.150 nan 0.000 0.499 60 L N 2.685 123.909 121.223 0.003 0.000 2.329 60 L HA 0.712 5.048 4.340 -0.006 0.000 0.279 60 L C 0.818 177.725 176.870 0.061 0.000 1.014 60 L CA -0.446 54.408 54.840 0.023 0.000 0.814 60 L CB 2.012 43.977 42.059 -0.157 0.000 1.257 60 L HN 0.837 nan 8.230 nan 0.000 0.424 61 G N 1.773 110.592 108.800 0.032 0.000 3.175 61 G HA2 0.722 4.678 3.960 -0.006 0.000 0.255 61 G HA3 0.722 4.678 3.960 -0.006 0.000 0.255 61 G C -1.357 173.400 174.900 -0.238 0.000 1.352 61 G CA -0.613 44.312 45.100 -0.292 0.000 1.037 61 G HN 0.490 nan 8.290 nan 0.000 0.556 62 K N 0.384 120.650 120.400 -0.225 0.000 2.482 62 K HA 0.289 4.605 4.320 -0.006 0.000 0.251 62 K C -0.656 175.886 176.600 -0.097 0.000 0.936 62 K CA -0.814 55.388 56.287 -0.141 0.000 0.791 62 K CB 2.661 35.069 32.500 -0.154 0.000 1.213 62 K HN 0.693 nan 8.250 nan 0.000 0.428 63 K N 1.057 121.410 120.400 -0.079 0.000 2.489 63 K HA 0.228 4.544 4.320 -0.006 0.000 0.278 63 K C 0.724 177.314 176.600 -0.017 0.000 1.000 63 K CA 0.676 56.929 56.287 -0.057 0.000 1.012 63 K CB 0.402 32.876 32.500 -0.043 0.000 0.903 63 K HN 0.734 nan 8.250 nan 0.000 0.485 64 G N 2.906 111.697 108.800 -0.016 0.000 4.526 64 G HA2 -0.453 3.503 3.960 -0.006 0.000 0.217 64 G HA3 -0.453 3.503 3.960 -0.006 0.000 0.217 64 G C 0.791 175.708 174.900 0.028 0.000 1.428 64 G CA 0.505 45.610 45.100 0.008 0.000 0.928 64 G HN 0.824 nan 8.290 nan 0.000 0.639 65 Y N 2.768 123.024 120.300 -0.073 0.000 2.151 65 Y HA 0.209 4.755 4.550 -0.007 0.000 0.284 65 Y C 2.277 178.129 175.900 -0.080 0.000 1.166 65 Y CA 3.892 61.952 58.100 -0.066 0.000 1.163 65 Y CB -0.394 38.022 38.460 -0.074 0.000 0.974 65 Y HN 1.960 nan 8.280 nan 0.000 0.511 66 G N -1.466 107.335 108.800 0.003 0.000 2.503 66 G HA2 -0.303 3.653 3.960 -0.006 0.000 0.235 66 G HA3 -0.303 3.653 3.960 -0.006 0.000 0.235 66 G C -1.068 173.695 174.900 -0.227 0.000 1.179 66 G CA -0.121 44.873 45.100 -0.177 0.000 0.944 66 G HN 0.288 nan 8.290 nan 0.000 0.580 67 Y N 1.152 121.536 120.300 0.140 0.000 2.360 67 Y HA 0.601 5.147 4.550 -0.006 0.000 0.337 67 Y C 0.624 176.650 175.900 0.210 0.000 1.039 67 Y CA -0.334 57.889 58.100 0.205 0.000 1.109 67 Y CB 1.621 40.229 38.460 0.246 0.000 1.201 67 Y HN 0.706 nan 8.280 nan 0.000 0.458 68 N N 1.073 120.041 118.700 0.447 0.000 2.442 68 N HA 0.127 4.863 4.740 -0.006 0.000 0.265 68 N C 0.510 176.203 175.510 0.306 0.000 1.138 68 N CA 0.023 53.313 53.050 0.401 0.000 0.956 68 N CB 0.993 39.694 38.487 0.356 0.000 1.067 68 N HN 0.532 nan 8.380 nan 0.000 0.474 69 V N 3.149 123.188 119.914 0.208 0.000 2.295 69 V HA -0.233 3.883 4.120 -0.006 0.000 0.246 69 V C 1.995 178.173 176.094 0.140 0.000 1.049 69 V CA 2.007 64.397 62.300 0.150 0.000 1.024 69 V CB -0.655 31.234 31.823 0.110 0.000 0.648 69 V HN 0.853 nan 8.190 nan 0.000 0.447 70 D N -0.903 119.613 120.400 0.193 0.000 2.104 70 D HA -0.272 4.364 4.640 -0.006 0.000 0.194 70 D C 2.112 178.449 176.300 0.061 0.000 0.994 70 D CA 2.029 56.108 54.000 0.130 0.000 0.830 70 D CB -0.091 40.822 40.800 0.188 0.000 0.959 70 D HN 0.539 nan 8.370 nan 0.000 0.452 71 Y N 1.506 121.821 120.300 0.025 0.000 2.070 71 Y HA -0.213 4.333 4.550 -0.006 0.000 0.280 71 Y C 2.446 178.313 175.900 -0.055 0.000 1.148 71 Y CA 1.601 59.701 58.100 -0.000 0.000 1.125 71 Y CB -0.767 37.696 38.460 0.005 0.000 0.975 71 Y HN -0.037 nan 8.280 nan 0.000 0.492 72 L N -0.514 120.580 121.223 -0.215 0.000 2.042 72 L HA -0.221 4.115 4.340 -0.006 0.000 0.210 72 L C 2.516 179.094 176.870 -0.488 0.000 1.076 72 L CA 1.538 56.046 54.840 -0.553 0.000 0.749 72 L CB -0.640 41.245 42.059 -0.289 0.000 0.893 72 L HN 0.444 nan 8.230 nan 0.000 0.432 73 L N -0.298 120.804 121.223 -0.200 0.000 2.017 73 L HA -0.219 4.117 4.340 -0.006 0.000 0.208 73 L C 2.800 179.638 176.870 -0.053 0.000 1.073 73 L CA 2.319 57.115 54.840 -0.072 0.000 0.745 73 L CB -0.549 41.422 42.059 -0.147 0.000 0.894 73 L HN 0.366 nan 8.230 nan 0.000 0.432 74 S N -1.315 114.301 115.700 -0.140 0.000 2.383 74 S HA -0.232 4.234 4.470 -0.006 0.000 0.227 74 S C 2.069 176.570 174.600 -0.165 0.000 1.026 74 S CA 1.121 59.252 58.200 -0.117 0.000 0.981 74 S CB -1.370 61.771 63.200 -0.100 0.000 0.818 74 S HN 0.447 nan 8.310 nan 0.000 0.472 75 F N 2.011 121.688 119.950 -0.454 0.000 2.069 75 F HA -0.035 4.489 4.527 -0.006 0.000 0.298 75 F C 1.838 177.480 175.800 -0.262 0.000 1.113 75 F CA 1.406 59.099 58.000 -0.512 0.000 1.214 75 F CB -0.482 37.920 39.000 -0.996 0.000 0.978 75 F HN 0.141 nan 8.300 nan 0.000 0.474 76 F N 0.505 120.360 119.950 -0.158 0.000 2.293 76 F HA -0.043 4.480 4.527 -0.007 0.000 0.300 76 F C 2.593 178.221 175.800 -0.287 0.000 1.086 76 F CA 1.272 59.149 58.000 -0.205 0.000 1.375 76 F CB -1.292 37.696 39.000 -0.020 0.000 1.045 76 F HN -0.005 nan 8.300 nan 0.000 0.516 77 R N 1.060 121.534 120.500 -0.045 0.000 2.062 77 R HA -0.151 4.185 4.340 -0.006 0.000 0.229 77 R C 2.386 178.538 176.300 -0.246 0.000 1.128 77 R CA 1.487 57.447 56.100 -0.232 0.000 0.960 77 R CB -0.303 29.972 30.300 -0.041 0.000 0.855 77 R HN 0.169 nan 8.270 nan 0.000 0.432 78 K N -0.144 120.119 120.400 -0.229 0.000 2.063 78 K HA -0.123 4.193 4.320 -0.006 0.000 0.208 78 K C 1.565 178.001 176.600 -0.273 0.000 1.048 78 K CA 2.015 58.157 56.287 -0.241 0.000 0.928 78 K CB -0.099 32.242 32.500 -0.266 0.000 0.713 78 K HN 0.203 nan 8.250 nan 0.000 0.442 79 T N 1.950 116.298 114.554 -0.344 0.000 2.737 79 T HA -0.086 4.260 4.350 -0.006 0.000 0.265 79 T C 1.935 176.493 174.700 -0.238 0.000 1.038 79 T CA 1.341 63.259 62.100 -0.304 0.000 1.144 79 T CB -0.138 68.528 68.868 -0.337 0.000 0.866 79 T HN 0.147 nan 8.240 nan 0.000 0.434 80 L N 0.915 121.973 121.223 -0.274 0.000 2.027 80 L HA -0.108 4.228 4.340 -0.006 0.000 0.206 80 L C 2.545 179.285 176.870 -0.217 0.000 1.074 80 L CA 1.170 55.849 54.840 -0.267 0.000 0.745 80 L CB -0.605 41.220 42.059 -0.390 0.000 0.898 80 L HN 0.129 nan 8.230 nan 0.000 0.433 81 D N -0.118 120.151 120.400 -0.219 0.000 2.106 81 D HA -0.244 4.392 4.640 -0.006 0.000 0.191 81 D C 2.275 178.499 176.300 -0.126 0.000 0.997 81 D CA 1.379 55.283 54.000 -0.159 0.000 0.834 81 D CB -0.278 40.435 40.800 -0.144 0.000 0.956 81 D HN 0.397 nan 8.370 nan 0.000 0.448 82 Q N 0.130 119.853 119.800 -0.128 0.000 2.061 82 Q HA -0.157 4.179 4.340 -0.006 0.000 0.204 82 Q C 1.718 177.666 176.000 -0.087 0.000 0.984 82 Q CA 1.395 57.138 55.803 -0.099 0.000 0.846 82 Q CB -0.048 28.631 28.738 -0.099 0.000 0.902 82 Q HN 0.299 nan 8.270 nan 0.000 0.421 83 D N 0.568 120.909 120.400 -0.098 0.000 2.144 83 D HA -0.137 4.499 4.640 -0.006 0.000 0.199 83 D C 1.148 177.402 176.300 -0.076 0.000 0.984 83 D CA 1.152 55.105 54.000 -0.078 0.000 0.834 83 D CB -0.061 40.690 40.800 -0.082 0.000 0.955 83 D HN 0.353 nan 8.370 nan 0.000 0.465 84 E N -0.633 119.512 120.200 -0.092 0.000 2.478 84 E HA 0.037 4.383 4.350 -0.006 0.000 0.194 84 E C 0.497 177.049 176.600 -0.080 0.000 1.045 84 E CA -0.335 56.015 56.400 -0.083 0.000 0.868 84 E CB 0.179 29.824 29.700 -0.092 0.000 0.885 84 E HN 0.114 nan 8.360 nan 0.000 0.505 85 M N 1.302 120.853 119.600 -0.082 0.000 2.228 85 M HA 0.035 4.511 4.480 -0.006 0.000 0.351 85 M C -0.468 175.780 176.300 -0.086 0.000 1.233 85 M CA 0.561 55.810 55.300 -0.085 0.000 1.129 85 M CB 0.929 33.481 32.600 -0.080 0.000 1.604 85 M HN -0.294 nan 8.290 nan 0.000 0.457 86 T N 4.500 118.989 114.554 -0.108 0.000 2.762 86 T HA 0.280 4.626 4.350 -0.006 0.000 0.303 86 T C -1.014 173.609 174.700 -0.129 0.000 0.977 86 T CA -0.561 61.470 62.100 -0.114 0.000 0.961 86 T CB -0.239 68.549 68.868 -0.134 0.000 0.944 86 T HN 0.508 nan 8.240 nan 0.000 0.481 87 D N 2.851 123.199 120.400 -0.087 0.000 2.295 87 D HA 0.359 4.995 4.640 -0.006 0.000 0.248 87 D C -0.140 176.127 176.300 -0.056 0.000 1.154 87 D CA -0.190 53.769 54.000 -0.069 0.000 0.857 87 D CB 1.270 42.052 40.800 -0.030 0.000 1.117 87 D HN 0.186 nan 8.370 nan 0.000 0.468 88 V N 3.558 123.431 119.914 -0.068 0.000 2.547 88 V HA 0.424 4.540 4.120 -0.006 0.000 0.299 88 V C 0.535 176.644 176.094 0.024 0.000 1.040 88 V CA -0.811 61.465 62.300 -0.039 0.000 0.913 88 V CB 1.682 33.454 31.823 -0.085 0.000 0.992 88 V HN 0.367 nan 8.190 nan 0.000 0.449 89 I N 4.689 125.299 120.570 0.068 0.000 2.359 89 I HA 0.463 4.629 4.170 -0.006 0.000 0.294 89 I C -0.436 175.769 176.117 0.147 0.000 0.987 89 I CA -0.331 61.058 61.300 0.149 0.000 1.225 89 I CB 1.617 39.737 38.000 0.200 0.000 1.366 89 I HN 0.461 nan 8.210 nan 0.000 0.466 90 L N 7.514 128.837 121.223 0.167 0.000 2.329 90 L HA 0.623 4.959 4.340 -0.006 0.000 0.279 90 L C -0.998 176.002 176.870 0.216 0.000 1.014 90 L CA -0.374 54.563 54.840 0.161 0.000 0.814 90 L CB 1.215 43.348 42.059 0.122 0.000 1.257 90 L HN 0.445 nan 8.230 nan 0.000 0.424 91 I N 4.938 125.618 120.570 0.183 0.000 2.389 91 I HA 0.560 4.726 4.170 -0.006 0.000 0.288 91 I C 0.161 176.348 176.117 0.118 0.000 0.999 91 I CA -0.613 60.794 61.300 0.179 0.000 1.129 91 I CB 1.311 39.390 38.000 0.132 0.000 1.288 91 I HN 0.833 nan 8.210 nan 0.000 0.444 92 G N 4.760 113.617 108.800 0.096 0.000 3.035 92 G HA2 -0.085 3.872 3.960 -0.006 0.000 0.674 92 G HA3 -0.085 3.872 3.960 -0.006 0.000 0.674 92 G C -0.774 174.127 174.900 0.002 0.000 1.159 92 G CA -0.965 44.162 45.100 0.046 0.000 1.098 92 G HN 0.435 nan 8.290 nan 0.000 0.473 93 V N 3.128 123.031 119.914 -0.018 0.000 2.306 93 V HA 0.600 4.716 4.120 -0.006 0.000 0.286 93 V C 1.498 177.550 176.094 -0.070 0.000 1.404 93 V CA 0.572 62.836 62.300 -0.060 0.000 1.467 93 V CB 0.025 31.805 31.823 -0.073 0.000 1.459 93 V HN 1.106 nan 8.190 nan 0.000 0.518 94 G N 0.777 109.531 108.800 -0.076 0.000 2.630 94 G HA2 0.161 4.117 3.960 -0.006 0.000 0.223 94 G HA3 0.161 4.117 3.960 -0.006 0.000 0.223 94 G C 0.868 175.702 174.900 -0.110 0.000 1.434 94 G CA -0.304 44.751 45.100 -0.075 0.000 1.057 94 G HN 0.332 nan 8.290 nan 0.000 0.570 95 N N -0.804 117.833 118.700 -0.104 0.000 2.036 95 N HA -0.135 4.601 4.740 -0.006 0.000 0.195 95 N C 2.177 177.559 175.510 -0.212 0.000 1.037 95 N CA 1.067 54.045 53.050 -0.121 0.000 0.855 95 N CB -0.435 37.998 38.487 -0.091 0.000 1.033 95 N HN 0.231 nan 8.380 nan 0.000 0.423 96 L N 1.146 122.200 121.223 -0.282 0.000 2.017 96 L HA 0.003 4.340 4.340 -0.006 0.000 0.208 96 L C 2.232 178.642 176.870 -0.767 0.000 1.073 96 L CA 1.805 56.316 54.840 -0.548 0.000 0.745 96 L CB -1.204 40.559 42.059 -0.493 0.000 0.894 96 L HN 0.174 nan 8.230 nan 0.000 0.432 97 G N -2.259 106.277 108.800 -0.440 0.000 2.432 97 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.219 97 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.219 97 G C 1.584 176.347 174.900 -0.229 0.000 1.135 97 G CA 1.261 46.191 45.100 -0.283 0.000 0.767 97 G HN 0.500 nan 8.290 nan 0.000 0.550 98 T N -0.518 113.891 114.554 -0.242 0.000 2.904 98 T HA 0.254 4.600 4.350 -0.006 0.000 0.267 98 T C 2.586 177.107 174.700 -0.299 0.000 1.059 98 T CA 1.638 63.567 62.100 -0.286 0.000 1.137 98 T CB -0.301 68.430 68.868 -0.229 0.000 0.879 98 T HN 0.304 nan 8.240 nan 0.000 0.467 99 A N 1.189 123.893 122.820 -0.193 0.000 1.892 99 A HA 0.055 4.372 4.320 -0.006 0.000 0.218 99 A C 2.063 179.714 177.584 0.112 0.000 1.188 99 A CA 1.646 53.651 52.037 -0.054 0.000 0.631 99 A CB -1.119 17.791 19.000 -0.150 0.000 0.822 99 A HN 0.546 nan 8.150 nan 0.000 0.447 100 F N -0.160 119.741 119.950 -0.081 0.000 2.186 100 F HA -0.013 4.509 4.527 -0.008 0.000 0.299 100 F C 2.076 177.869 175.800 -0.012 0.000 1.090 100 F CA 0.351 58.317 58.000 -0.057 0.000 1.307 100 F CB -1.010 37.907 39.000 -0.139 0.000 1.019 100 F HN 0.099 nan 8.300 nan 0.000 0.489 101 L N -1.175 120.090 121.223 0.071 0.000 2.291 101 L HA -0.159 4.177 4.340 -0.006 0.000 0.214 101 L C 1.640 178.502 176.870 -0.012 0.000 1.120 101 L CA 1.031 55.858 54.840 -0.021 0.000 0.799 101 L CB -0.733 41.228 42.059 -0.163 0.000 0.925 101 L HN 0.242 nan 8.230 nan 0.000 0.446 102 H N -2.677 116.444 119.070 0.085 0.000 2.539 102 H HA 0.002 4.555 4.556 -0.005 0.000 0.267 102 H C -0.004 175.340 175.328 0.027 0.000 0.982 102 H CA -0.463 55.609 56.048 0.040 0.000 1.146 102 H CB 0.172 29.936 29.762 0.002 0.000 1.382 102 H HN 0.151 nan 8.280 nan 0.000 0.577 103 Y N 2.393 122.707 120.300 0.024 0.000 2.544 103 Y HA -0.029 4.518 4.550 -0.005 0.000 0.330 103 Y C -0.000 175.763 175.900 -0.228 0.000 1.136 103 Y CA -0.606 57.395 58.100 -0.166 0.000 1.417 103 Y CB 0.314 38.559 38.460 -0.359 0.000 1.229 103 Y HN 0.132 nan 8.280 nan 0.000 0.532 104 N N 7.310 125.767 118.700 -0.404 0.000 2.521 104 N HA 0.104 4.840 4.740 -0.006 0.000 0.236 104 N C -1.346 174.069 175.510 -0.159 0.000 1.067 104 N CA -0.046 52.892 53.050 -0.187 0.000 0.939 104 N CB -0.022 38.364 38.487 -0.169 0.000 1.201 104 N HN 0.431 nan 8.380 nan 0.000 0.511 105 F N 0.856 120.916 119.950 0.183 0.000 2.495 105 F HA 0.075 4.597 4.527 -0.007 0.000 0.365 105 F C 1.893 177.740 175.800 0.079 0.000 1.090 105 F CA -0.564 57.542 58.000 0.178 0.000 1.235 105 F CB 0.317 39.396 39.000 0.131 0.000 1.119 105 F HN 0.230 nan 8.300 nan 0.000 0.562 106 T N 0.128 114.823 114.554 0.235 0.000 2.802 106 T HA 0.125 4.471 4.350 -0.006 0.000 0.305 106 T C 1.193 175.966 174.700 0.122 0.000 1.053 106 T CA -0.683 61.495 62.100 0.131 0.000 1.058 106 T CB 0.813 69.740 68.868 0.097 0.000 0.988 106 T HN 0.645 nan 8.240 nan 0.000 0.539 107 K N 0.603 121.047 120.400 0.074 0.000 2.002 107 K HA -0.142 4.174 4.320 -0.006 0.000 0.209 107 K C 2.458 179.083 176.600 0.041 0.000 1.048 107 K CA 1.304 57.621 56.287 0.050 0.000 0.930 107 K CB -0.359 32.160 32.500 0.032 0.000 0.714 107 K HN 0.662 nan 8.250 nan 0.000 0.438 108 N N 1.454 120.180 118.700 0.042 0.000 2.182 108 N HA -0.200 4.537 4.740 -0.006 0.000 0.192 108 N C 0.220 175.748 175.510 0.030 0.000 1.007 108 N CA 0.808 53.877 53.050 0.033 0.000 0.873 108 N CB -0.088 38.422 38.487 0.037 0.000 0.998 108 N HN 0.070 nan 8.380 nan 0.000 0.436 109 N N 1.359 120.089 118.700 0.050 0.000 2.589 109 N HA 0.022 4.759 4.740 -0.006 0.000 0.232 109 N C -1.402 174.104 175.510 -0.006 0.000 1.015 109 N CA -0.564 52.509 53.050 0.037 0.000 0.931 109 N CB -0.071 38.479 38.487 0.106 0.000 1.150 109 N HN 0.136 nan 8.380 nan 0.000 0.512 110 N N 1.438 120.114 118.700 -0.040 0.000 2.892 110 N HA 0.072 4.808 4.740 -0.006 0.000 0.300 110 N C -1.046 174.383 175.510 -0.135 0.000 1.211 110 N CA -0.177 52.829 53.050 -0.073 0.000 1.158 110 N CB 0.117 38.564 38.487 -0.067 0.000 1.455 110 N HN 0.152 nan 8.380 nan 0.000 0.524 111 T N 0.573 114.996 114.554 -0.219 0.000 2.886 111 T HA 0.562 4.908 4.350 -0.006 0.000 0.292 111 T C -0.577 173.781 174.700 -0.570 0.000 1.012 111 T CA -0.974 60.877 62.100 -0.414 0.000 0.982 111 T CB 1.720 70.254 68.868 -0.555 0.000 1.018 111 T HN 0.597 nan 8.240 nan 0.000 0.451 112 K N 1.687 121.816 120.400 -0.451 0.000 2.556 112 K HA 0.612 4.928 4.320 -0.006 0.000 0.274 112 K C -1.495 174.984 176.600 -0.202 0.000 0.966 112 K CA -1.043 55.054 56.287 -0.316 0.000 0.865 112 K CB 1.603 34.046 32.500 -0.096 0.000 1.444 112 K HN 0.452 nan 8.250 nan 0.000 0.433 113 I N 3.053 123.593 120.570 -0.050 0.000 2.322 113 I HA 0.004 4.171 4.170 -0.006 0.000 0.292 113 I C 1.147 177.265 176.117 0.002 0.000 1.060 113 I CA -0.322 60.980 61.300 0.003 0.000 1.309 113 I CB 1.399 39.446 38.000 0.078 0.000 1.415 113 I HN 0.917 nan 8.210 nan 0.000 0.492 114 S N 6.377 122.075 115.700 -0.004 0.000 2.486 114 S HA 0.227 4.693 4.470 -0.006 0.000 0.220 114 S C 0.448 175.040 174.600 -0.013 0.000 1.011 114 S CA -0.163 58.038 58.200 0.001 0.000 0.921 114 S CB 0.181 63.391 63.200 0.016 0.000 0.785 114 S HN 0.701 nan 8.310 nan 0.000 0.517 115 M N -0.626 118.960 119.600 -0.023 0.000 2.643 115 M HA 0.837 5.313 4.480 -0.006 0.000 0.276 115 M C -1.780 174.422 176.300 -0.164 0.000 1.200 115 M CA -1.083 54.136 55.300 -0.134 0.000 0.863 115 M CB 1.623 34.194 32.600 -0.049 0.000 1.711 115 M HN 0.002 nan 8.290 nan 0.000 0.492 116 A N 1.217 123.794 122.820 -0.404 0.000 2.469 116 A HA 0.973 5.289 4.320 -0.006 0.000 0.299 116 A C -1.976 175.258 177.584 -0.584 0.000 1.098 116 A CA -0.592 51.274 52.037 -0.284 0.000 0.737 116 A CB 1.459 20.354 19.000 -0.175 0.000 1.312 116 A HN 0.718 nan 8.150 nan 0.000 0.414 117 F N 0.469 120.419 119.950 0.001 0.000 2.563 117 F HA 0.660 5.186 4.527 -0.001 0.000 0.316 117 F C 0.142 175.949 175.800 0.012 0.000 1.076 117 F CA -0.345 57.672 58.000 0.028 0.000 0.921 117 F CB 2.383 41.421 39.000 0.063 0.000 1.209 117 F HN 0.627 nan 8.300 nan 0.000 0.462 118 D N 0.964 121.472 120.400 0.180 0.000 2.626 118 D HA 0.420 5.056 4.640 -0.006 0.000 0.278 118 D C 0.074 176.437 176.300 0.105 0.000 1.211 118 D CA -0.366 53.697 54.000 0.104 0.000 0.903 118 D CB 2.451 43.273 40.800 0.036 0.000 1.408 118 D HN 0.578 nan 8.370 nan 0.000 0.454 119 I N -1.423 119.189 120.570 0.070 0.000 4.181 119 I HA 0.304 4.470 4.170 -0.006 0.000 0.331 119 I C 0.590 176.731 176.117 0.041 0.000 1.312 119 I CA -0.303 61.033 61.300 0.060 0.000 1.146 119 I CB 0.157 38.187 38.000 0.050 0.000 1.074 119 I HN -0.019 nan 8.210 nan 0.000 0.402 120 N N 3.212 121.930 118.700 0.030 0.000 2.438 120 N HA -0.022 4.714 4.740 -0.006 0.000 0.267 120 N C 0.727 176.248 175.510 0.017 0.000 1.222 120 N CA 0.570 53.630 53.050 0.018 0.000 0.930 120 N CB 0.739 39.230 38.487 0.008 0.000 1.083 120 N HN 0.343 nan 8.380 nan 0.000 0.476 121 E N 1.643 121.854 120.200 0.018 0.000 2.160 121 E HA -0.139 4.207 4.350 -0.006 0.000 0.195 121 E C 1.070 177.676 176.600 0.010 0.000 0.991 121 E CA 1.052 57.463 56.400 0.018 0.000 0.810 121 E CB 0.112 29.823 29.700 0.018 0.000 0.742 121 E HN 0.561 nan 8.360 nan 0.000 0.466 122 S N 0.299 116.001 115.700 0.004 0.000 2.428 122 S HA -0.071 4.395 4.470 -0.006 0.000 0.230 122 S C 1.627 176.220 174.600 -0.011 0.000 1.014 122 S CA 0.881 59.079 58.200 -0.003 0.000 0.957 122 S CB 0.090 63.288 63.200 -0.003 0.000 0.784 122 S HN 0.192 nan 8.310 nan 0.000 0.499 123 K N 0.411 120.802 120.400 -0.015 0.000 2.202 123 K HA 0.218 4.534 4.320 -0.006 0.000 0.201 123 K C 0.329 176.903 176.600 -0.044 0.000 1.051 123 K CA 0.246 56.514 56.287 -0.032 0.000 0.977 123 K CB 0.005 32.485 32.500 -0.034 0.000 0.792 123 K HN 0.264 nan 8.250 nan 0.000 0.469 124 I N 1.522 122.079 120.570 -0.021 0.000 2.752 124 I HA -0.126 4.041 4.170 -0.006 0.000 0.289 124 I C 1.126 177.232 176.117 -0.018 0.000 1.197 124 I CA 1.034 62.325 61.300 -0.014 0.000 1.432 124 I CB 0.282 38.303 38.000 0.034 0.000 1.359 124 I HN 0.577 nan 8.210 nan 0.000 0.571 125 G N 3.142 111.917 108.800 -0.042 0.000 2.141 125 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.242 125 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.242 125 G C 0.226 175.091 174.900 -0.058 0.000 0.982 125 G CA 0.177 45.262 45.100 -0.026 0.000 0.662 125 G HN 0.664 nan 8.290 nan 0.000 0.527 126 T N -0.327 114.170 114.554 -0.096 0.000 2.938 126 T HA 0.643 4.989 4.350 -0.006 0.000 0.285 126 T C -0.665 173.954 174.700 -0.135 0.000 1.028 126 T CA -0.364 61.683 62.100 -0.088 0.000 1.005 126 T CB 1.537 70.364 68.868 -0.068 0.000 1.157 126 T HN 0.227 nan 8.240 nan 0.000 0.550 127 E N 0.815 120.955 120.200 -0.100 0.000 2.210 127 E HA 0.580 4.926 4.350 -0.006 0.000 0.266 127 E C -1.446 175.113 176.600 -0.068 0.000 0.883 127 E CA -0.698 55.636 56.400 -0.109 0.000 0.761 127 E CB 2.126 31.777 29.700 -0.082 0.000 1.156 127 E HN 0.244 nan 8.360 nan 0.000 0.412 128 V N 2.127 121.990 119.914 -0.085 0.000 2.407 128 V HA 0.414 4.530 4.120 -0.006 0.000 0.291 128 V C 0.762 176.831 176.094 -0.042 0.000 1.018 128 V CA -0.155 62.110 62.300 -0.059 0.000 0.842 128 V CB 1.356 33.099 31.823 -0.133 0.000 0.996 128 V HN 1.009 nan 8.190 nan 0.000 0.426 129 G N 3.700 112.563 108.800 0.105 0.000 2.283 129 G HA2 0.019 3.976 3.960 -0.006 0.000 0.280 129 G HA3 0.019 3.976 3.960 -0.006 0.000 0.280 129 G C 1.194 176.135 174.900 0.069 0.000 1.029 129 G CA 0.770 45.973 45.100 0.172 0.000 0.840 129 G HN 2.335 nan 8.290 nan 0.000 0.505 130 G N -2.890 105.927 108.800 0.028 0.000 2.184 130 G HA2 0.016 3.972 3.960 -0.006 0.000 0.264 130 G HA3 0.016 3.972 3.960 -0.006 0.000 0.264 130 G C 0.791 175.670 174.900 -0.035 0.000 0.975 130 G CA 1.108 46.208 45.100 0.000 0.000 0.642 130 G HN 2.133 nan 8.290 nan 0.000 0.536 131 V N 2.441 122.317 119.914 -0.064 0.000 2.398 131 V HA 0.721 4.837 4.120 -0.006 0.000 0.286 131 V C -1.969 173.989 176.094 -0.227 0.000 1.026 131 V CA -2.112 60.115 62.300 -0.121 0.000 0.868 131 V CB 1.829 33.592 31.823 -0.100 0.000 0.982 131 V HN 0.124 nan 8.190 nan 0.000 0.443 132 P HA 0.177 nan 4.420 nan 0.000 0.275 132 P C -0.836 175.959 177.300 -0.842 0.000 1.227 132 P CA 0.072 62.822 63.100 -0.583 0.000 0.781 132 P CB 1.217 32.497 31.700 -0.700 0.000 0.906 133 V N 5.006 124.506 119.914 -0.691 0.000 2.347 133 V HA 0.264 4.380 4.120 -0.006 0.000 0.280 133 V C -0.215 175.546 176.094 -0.556 0.000 1.021 133 V CA -0.305 61.655 62.300 -0.568 0.000 0.847 133 V CB -0.091 31.564 31.823 -0.278 0.000 0.990 133 V HN 0.401 nan 8.190 nan 0.000 0.444 134 Y N 1.932 121.982 120.300 -0.417 0.000 2.534 134 Y HA 0.421 4.966 4.550 -0.008 0.000 0.329 134 Y C 0.727 176.613 175.900 -0.025 0.000 1.154 134 Y CA -1.662 56.254 58.100 -0.307 0.000 1.192 134 Y CB 0.864 38.935 38.460 -0.647 0.000 1.275 134 Y HN 0.512 nan 8.280 nan 0.000 0.491 135 N N 1.735 120.613 118.700 0.296 0.000 2.468 135 N HA -0.048 4.688 4.740 -0.006 0.000 0.265 135 N C 0.903 176.652 175.510 0.398 0.000 1.199 135 N CA 0.182 53.394 53.050 0.270 0.000 0.928 135 N CB 0.823 39.426 38.487 0.195 0.000 1.059 135 N HN 0.794 nan 8.380 nan 0.000 0.467 136 L N 4.000 125.415 121.223 0.320 0.000 2.197 136 L HA -0.201 4.136 4.340 -0.006 0.000 0.215 136 L C 1.272 178.204 176.870 0.103 0.000 1.095 136 L CA 1.772 56.738 54.840 0.209 0.000 0.764 136 L CB -0.281 41.841 42.059 0.105 0.000 0.897 136 L HN 0.562 nan 8.230 nan 0.000 0.436 137 D N -0.400 120.071 120.400 0.118 0.000 2.218 137 D HA -0.148 4.489 4.640 -0.006 0.000 0.204 137 D C 1.281 177.625 176.300 0.073 0.000 0.976 137 D CA 1.185 55.228 54.000 0.071 0.000 0.853 137 D CB -0.162 40.679 40.800 0.068 0.000 0.939 137 D HN 0.448 nan 8.370 nan 0.000 0.481 138 D N -0.263 120.231 120.400 0.157 0.000 2.328 138 D HA 0.007 4.643 4.640 -0.006 0.000 0.221 138 D C 1.949 178.369 176.300 0.200 0.000 1.072 138 D CA -0.190 53.908 54.000 0.164 0.000 0.850 138 D CB 0.173 41.127 40.800 0.257 0.000 0.922 138 D HN 0.109 nan 8.370 nan 0.000 0.516 139 L N 1.241 122.492 121.223 0.046 0.000 2.013 139 L HA -0.232 4.104 4.340 -0.006 0.000 0.212 139 L C 1.682 178.503 176.870 -0.082 0.000 1.073 139 L CA 1.948 56.645 54.840 -0.238 0.000 0.753 139 L CB -0.184 41.584 42.059 -0.485 0.000 0.890 139 L HN -0.189 nan 8.230 nan 0.000 0.432 140 E N -0.816 119.346 120.200 -0.064 0.000 2.265 140 E HA -0.204 4.142 4.350 -0.006 0.000 0.196 140 E C 2.132 178.706 176.600 -0.044 0.000 0.996 140 E CA 1.003 57.373 56.400 -0.049 0.000 0.832 140 E CB -0.089 29.584 29.700 -0.045 0.000 0.756 140 E HN 0.590 nan 8.360 nan 0.000 0.491 141 Q N -1.751 118.006 119.800 -0.072 0.000 2.408 141 Q HA 0.104 4.440 4.340 -0.006 0.000 0.205 141 Q C 1.004 176.863 176.000 -0.234 0.000 0.919 141 Q CA 0.609 56.316 55.803 -0.160 0.000 0.932 141 Q CB 0.308 28.909 28.738 -0.229 0.000 1.058 141 Q HN 0.448 nan 8.270 nan 0.000 0.517 142 H N -1.750 117.329 119.070 0.016 0.000 2.476 142 H HA 0.188 4.739 4.556 -0.008 0.000 0.292 142 H C -0.130 175.250 175.328 0.087 0.000 1.019 142 H CA -0.030 56.044 56.048 0.044 0.000 1.330 142 H CB 0.883 30.728 29.762 0.139 0.000 1.451 142 H HN -0.098 nan 8.280 nan 0.000 0.535 143 V N 2.061 122.088 119.914 0.189 0.000 2.470 143 V HA 0.047 4.163 4.120 -0.006 0.000 0.276 143 V C 0.320 176.450 176.094 0.059 0.000 1.040 143 V CA 0.354 62.725 62.300 0.118 0.000 1.008 143 V CB 1.436 33.291 31.823 0.053 0.000 0.990 143 V HN 0.297 nan 8.190 nan 0.000 0.477 144 K N 2.247 122.681 120.400 0.057 0.000 2.557 144 K HA 0.289 4.605 4.320 -0.006 0.000 0.246 144 K C 1.020 177.635 176.600 0.026 0.000 1.206 144 K CA -0.016 56.290 56.287 0.033 0.000 0.820 144 K CB 0.113 32.632 32.500 0.033 0.000 1.588 144 K HN 0.538 nan 8.250 nan 0.000 0.409 145 D N 0.935 121.351 120.400 0.026 0.000 2.369 145 D HA 0.055 4.691 4.640 -0.006 0.000 0.211 145 D C -0.615 175.692 176.300 0.011 0.000 1.077 145 D CA 0.244 54.254 54.000 0.015 0.000 0.842 145 D CB 0.363 41.169 40.800 0.011 0.000 0.947 145 D HN 0.146 nan 8.370 nan 0.000 0.509 146 E N 0.150 120.362 120.200 0.021 0.000 2.481 146 E HA 0.019 4.365 4.350 -0.006 0.000 0.263 146 E C 0.763 177.365 176.600 0.003 0.000 0.992 146 E CA 0.308 56.716 56.400 0.014 0.000 0.938 146 E CB 0.824 30.546 29.700 0.038 0.000 0.933 146 E HN -0.224 nan 8.360 nan 0.000 0.453 147 S N 1.273 116.966 115.700 -0.012 0.000 2.578 147 S HA 0.218 4.684 4.470 -0.006 0.000 0.228 147 S C -0.491 174.091 174.600 -0.031 0.000 1.022 147 S CA -0.313 57.876 58.200 -0.019 0.000 0.967 147 S CB 0.588 63.774 63.200 -0.023 0.000 0.914 147 S HN 0.229 nan 8.310 nan 0.000 0.515 148 V N 1.695 121.590 119.914 -0.031 0.000 2.638 148 V HA 0.871 4.987 4.120 -0.006 0.000 0.306 148 V C -0.519 175.565 176.094 -0.016 0.000 1.052 148 V CA -0.700 61.575 62.300 -0.043 0.000 0.885 148 V CB 1.421 33.202 31.823 -0.070 0.000 0.999 148 V HN 0.268 nan 8.190 nan 0.000 0.424 149 A N 5.011 127.826 122.820 -0.008 0.000 2.435 149 A HA 0.954 5.270 4.320 -0.006 0.000 0.304 149 A C -1.137 176.478 177.584 0.051 0.000 1.064 149 A CA -0.587 51.467 52.037 0.029 0.000 0.727 149 A CB 1.415 20.429 19.000 0.023 0.000 1.284 149 A HN 0.746 nan 8.150 nan 0.000 0.415 150 I N 1.641 122.271 120.570 0.100 0.000 2.406 150 I HA 0.316 4.482 4.170 -0.006 0.000 0.290 150 I C -1.185 175.051 176.117 0.198 0.000 0.999 150 I CA -0.722 60.686 61.300 0.180 0.000 1.124 150 I CB 1.760 39.873 38.000 0.188 0.000 1.289 150 I HN 0.390 nan 8.210 nan 0.000 0.441 151 L N 6.134 127.500 121.223 0.237 0.000 2.280 151 L HA 0.415 4.751 4.340 -0.006 0.000 0.287 151 L C 0.470 177.489 176.870 0.250 0.000 1.023 151 L CA 0.042 54.996 54.840 0.190 0.000 0.819 151 L CB 1.138 43.271 42.059 0.122 0.000 1.212 151 L HN 0.672 nan 8.230 nan 0.000 0.420 152 T N 1.002 115.658 114.554 0.169 0.000 3.624 152 T HA 0.462 4.809 4.350 -0.006 0.000 0.244 152 T C -0.141 174.597 174.700 0.063 0.000 1.063 152 T CA -0.457 61.715 62.100 0.120 0.000 1.252 152 T CB -0.224 68.655 68.868 0.018 0.000 1.021 152 T HN 0.221 nan 8.240 nan 0.000 0.590 153 V N -2.145 117.813 119.914 0.073 0.000 2.975 153 V HA 0.854 4.970 4.120 -0.006 0.000 0.318 153 V C -2.787 173.336 176.094 0.047 0.000 1.077 153 V CA -3.108 59.221 62.300 0.049 0.000 1.000 153 V CB 0.751 32.602 31.823 0.047 0.000 1.066 153 V HN 0.096 nan 8.190 nan 0.000 0.452 154 P HA 0.198 nan 4.420 nan 0.000 0.266 154 P C 0.768 178.088 177.300 0.033 0.000 1.193 154 P CA 0.649 63.768 63.100 0.032 0.000 0.770 154 P CB 0.643 32.357 31.700 0.023 0.000 0.836 155 A N 2.948 125.789 122.820 0.036 0.000 1.908 155 A HA -0.188 4.128 4.320 -0.006 0.000 0.218 155 A C 2.135 179.729 177.584 0.016 0.000 1.181 155 A CA 2.054 54.109 52.037 0.031 0.000 0.627 155 A CB -1.536 17.487 19.000 0.038 0.000 0.818 155 A HN 0.471 nan 8.150 nan 0.000 0.445 156 V N -0.563 119.361 119.914 0.016 0.000 2.720 156 V HA -0.097 4.019 4.120 -0.006 0.000 0.256 156 V C 2.422 178.520 176.094 0.007 0.000 1.082 156 V CA 2.111 64.418 62.300 0.010 0.000 1.101 156 V CB -0.445 31.384 31.823 0.011 0.000 0.693 156 V HN 0.597 nan 8.190 nan 0.000 0.479 157 A N -1.071 121.756 122.820 0.011 0.000 2.195 157 A HA 0.441 4.757 4.320 -0.006 0.000 0.210 157 A C 2.263 179.850 177.584 0.004 0.000 1.165 157 A CA 1.051 53.094 52.037 0.009 0.000 0.806 157 A CB -0.369 18.640 19.000 0.016 0.000 0.847 157 A HN 0.689 nan 8.150 nan 0.000 0.482 158 A N -0.384 122.438 122.820 0.003 0.000 1.930 158 A HA -0.154 4.162 4.320 -0.006 0.000 0.217 158 A C 2.103 179.676 177.584 -0.019 0.000 1.175 158 A CA 1.953 53.987 52.037 -0.004 0.000 0.627 158 A CB -0.349 18.645 19.000 -0.010 0.000 0.815 158 A HN 0.493 nan 8.150 nan 0.000 0.443 159 Q N 0.332 120.119 119.800 -0.022 0.000 2.083 159 Q HA -0.067 4.269 4.340 -0.006 0.000 0.198 159 Q C 2.157 178.142 176.000 -0.025 0.000 0.969 159 Q CA 2.097 57.884 55.803 -0.028 0.000 0.838 159 Q CB -0.377 28.346 28.738 -0.025 0.000 0.900 159 Q HN 0.577 nan 8.270 nan 0.000 0.436 160 S N 0.164 115.853 115.700 -0.019 0.000 2.368 160 S HA -0.105 4.361 4.470 -0.006 0.000 0.225 160 S C 1.895 176.479 174.600 -0.026 0.000 1.030 160 S CA 1.332 59.520 58.200 -0.019 0.000 0.999 160 S CB -0.352 62.840 63.200 -0.013 0.000 0.844 160 S HN 0.400 nan 8.310 nan 0.000 0.459 161 I N 1.638 122.192 120.570 -0.026 0.000 2.226 161 I HA -0.185 3.981 4.170 -0.006 0.000 0.245 161 I C 2.514 178.606 176.117 -0.042 0.000 1.100 161 I CA 1.205 62.483 61.300 -0.036 0.000 1.374 161 I CB -0.843 37.144 38.000 -0.023 0.000 1.057 161 I HN 0.285 nan 8.210 nan 0.000 0.413 162 T N 0.048 114.580 114.554 -0.037 0.000 2.746 162 T HA -0.170 4.176 4.350 -0.006 0.000 0.267 162 T C 1.480 176.154 174.700 -0.044 0.000 1.039 162 T CA 1.500 63.575 62.100 -0.042 0.000 1.142 162 T CB -0.334 68.507 68.868 -0.047 0.000 0.866 162 T HN 0.293 nan 8.240 nan 0.000 0.444 163 D N 0.990 121.368 120.400 -0.037 0.000 2.158 163 D HA -0.073 4.563 4.640 -0.006 0.000 0.197 163 D C 2.350 178.630 176.300 -0.033 0.000 0.995 163 D CA 1.048 55.029 54.000 -0.032 0.000 0.846 163 D CB -0.215 40.569 40.800 -0.025 0.000 0.941 163 D HN 0.337 nan 8.370 nan 0.000 0.456 164 R N -0.155 120.321 120.500 -0.042 0.000 2.073 164 R HA 0.056 4.392 4.340 -0.006 0.000 0.229 164 R C 2.551 178.817 176.300 -0.056 0.000 1.120 164 R CA 0.454 56.524 56.100 -0.050 0.000 0.967 164 R CB -0.230 30.031 30.300 -0.066 0.000 0.862 164 R HN 0.196 nan 8.270 nan 0.000 0.436 165 L N 0.578 121.764 121.223 -0.061 0.000 2.017 165 L HA -0.173 4.163 4.340 -0.006 0.000 0.208 165 L C 2.517 179.362 176.870 -0.042 0.000 1.073 165 L CA 1.276 56.081 54.840 -0.058 0.000 0.745 165 L CB -0.703 41.323 42.059 -0.055 0.000 0.894 165 L HN 0.162 nan 8.230 nan 0.000 0.432 166 V N -2.657 117.232 119.914 -0.041 0.000 2.490 166 V HA -0.175 3.941 4.120 -0.006 0.000 0.250 166 V C 2.540 178.630 176.094 -0.008 0.000 1.061 166 V CA 1.542 63.822 62.300 -0.034 0.000 1.064 166 V CB -1.270 30.525 31.823 -0.047 0.000 0.670 166 V HN 0.325 nan 8.190 nan 0.000 0.461 167 A N 0.494 123.306 122.820 -0.013 0.000 1.969 167 A HA 0.091 4.407 4.320 -0.006 0.000 0.218 167 A C 2.168 179.748 177.584 -0.007 0.000 1.169 167 A CA 1.804 53.838 52.037 -0.005 0.000 0.635 167 A CB -0.617 18.375 19.000 -0.013 0.000 0.810 167 A HN 0.578 nan 8.150 nan 0.000 0.445 168 L N -1.277 119.936 121.223 -0.018 0.000 2.599 168 L HA 0.167 4.503 4.340 -0.006 0.000 0.230 168 L C 1.548 178.415 176.870 -0.005 0.000 1.141 168 L CA 0.607 55.437 54.840 -0.016 0.000 0.877 168 L CB -0.029 42.011 42.059 -0.032 0.000 1.009 168 L HN 0.597 nan 8.230 nan 0.000 0.447 169 G N -0.017 108.784 108.800 0.002 0.000 2.134 169 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.209 169 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.209 169 G C 0.206 175.109 174.900 0.005 0.000 0.993 169 G CA -0.674 44.434 45.100 0.014 0.000 0.669 169 G HN 0.081 nan 8.290 nan 0.000 0.519 170 I N 0.700 121.263 120.570 -0.012 0.000 2.598 170 I HA 0.146 4.312 4.170 -0.006 0.000 0.284 170 I C 1.257 177.352 176.117 -0.036 0.000 1.140 170 I CA 0.489 61.776 61.300 -0.023 0.000 1.420 170 I CB 1.121 39.102 38.000 -0.032 0.000 1.387 170 I HN 0.029 nan 8.210 nan 0.000 0.553 171 K N 4.239 124.617 120.400 -0.036 0.000 2.367 171 K HA 0.242 4.558 4.320 -0.006 0.000 0.195 171 K C 0.697 177.253 176.600 -0.073 0.000 1.060 171 K CA 0.192 56.450 56.287 -0.048 0.000 1.022 171 K CB 1.136 33.632 32.500 -0.007 0.000 0.894 171 K HN 0.750 nan 8.250 nan 0.000 0.540 172 G N 1.192 109.950 108.800 -0.070 0.000 2.701 172 G HA2 0.590 4.546 3.960 -0.006 0.000 0.300 172 G HA3 0.590 4.546 3.960 -0.006 0.000 0.300 172 G C -1.045 173.807 174.900 -0.081 0.000 1.410 172 G CA -0.450 44.599 45.100 -0.086 0.000 1.014 172 G HN -0.070 nan 8.290 nan 0.000 0.509 173 I N 2.225 122.747 120.570 -0.081 0.000 2.533 173 I HA 0.329 4.495 4.170 -0.006 0.000 0.290 173 I C -0.592 175.490 176.117 -0.057 0.000 1.056 173 I CA -0.661 60.608 61.300 -0.052 0.000 1.057 173 I CB 2.248 40.223 38.000 -0.042 0.000 1.240 173 I HN 0.221 nan 8.210 nan 0.000 0.423 174 L N 5.514 126.725 121.223 -0.020 0.000 2.255 174 L HA 0.322 4.658 4.340 -0.006 0.000 0.289 174 L C 0.047 176.947 176.870 0.050 0.000 1.046 174 L CA -0.380 54.450 54.840 -0.016 0.000 0.816 174 L CB 0.652 42.749 42.059 0.063 0.000 1.197 174 L HN 0.497 nan 8.230 nan 0.000 0.427 175 N N 3.123 121.797 118.700 -0.043 0.000 2.558 175 N HA 0.191 4.928 4.740 -0.006 0.000 0.233 175 N C -0.122 175.404 175.510 0.027 0.000 1.038 175 N CA -0.245 52.815 53.050 0.016 0.000 0.934 175 N CB 0.365 38.795 38.487 -0.095 0.000 1.175 175 N HN 0.303 nan 8.380 nan 0.000 0.512 176 F N 0.803 120.858 119.950 0.175 0.000 2.664 176 F HA 0.124 4.646 4.527 -0.007 0.000 0.301 176 F C 1.459 177.353 175.800 0.156 0.000 1.126 176 F CA -0.181 57.935 58.000 0.194 0.000 1.373 176 F CB -0.073 39.070 39.000 0.238 0.000 1.042 176 F HN 0.307 nan 8.300 nan 0.000 0.535 177 T N -3.546 111.167 114.554 0.265 0.000 2.952 177 T HA 0.329 4.675 4.350 -0.006 0.000 0.286 177 T C -1.985 172.871 174.700 0.260 0.000 1.024 177 T CA -2.345 59.871 62.100 0.192 0.000 1.029 177 T CB 2.026 70.960 68.868 0.109 0.000 1.094 177 T HN -0.258 nan 8.240 nan 0.000 0.515 178 P HA 0.179 nan 4.420 nan 0.000 0.230 178 P C 0.238 177.650 177.300 0.187 0.000 1.158 178 P CA 0.313 63.538 63.100 0.209 0.000 0.769 178 P CB -0.246 31.518 31.700 0.106 0.000 0.807 179 A N 0.692 123.550 122.820 0.063 0.000 2.477 179 A HA 0.192 4.508 4.320 -0.006 0.000 0.246 179 A C 0.241 177.721 177.584 -0.173 0.000 1.078 179 A CA -0.085 51.934 52.037 -0.030 0.000 0.770 179 A CB -0.186 18.788 19.000 -0.044 0.000 1.011 179 A HN 0.067 nan 8.150 nan 0.000 0.494 180 R N 2.308 122.753 120.500 -0.092 0.000 2.205 180 R HA 0.399 4.735 4.340 -0.006 0.000 0.342 180 R C -0.905 175.324 176.300 -0.118 0.000 1.058 180 R CA -0.113 55.913 56.100 -0.123 0.000 0.904 180 R CB 0.611 30.911 30.300 -0.000 0.000 1.089 180 R HN 0.657 nan 8.270 nan 0.000 0.471 181 L N 2.867 123.991 121.223 -0.166 0.000 2.350 181 L HA 0.254 4.590 4.340 -0.006 0.000 0.275 181 L C 0.135 176.960 176.870 -0.075 0.000 1.099 181 L CA -0.621 54.151 54.840 -0.113 0.000 0.808 181 L CB 0.691 42.673 42.059 -0.128 0.000 1.149 181 L HN 0.503 nan 8.230 nan 0.000 0.442 182 N N 3.071 121.738 118.700 -0.055 0.000 2.426 182 N HA 0.465 5.202 4.740 -0.006 0.000 0.257 182 N C -0.757 174.727 175.510 -0.045 0.000 1.002 182 N CA -0.181 52.844 53.050 -0.041 0.000 0.942 182 N CB 1.974 40.444 38.487 -0.029 0.000 1.112 182 N HN 0.378 nan 8.380 nan 0.000 0.499 183 V N -0.031 119.854 119.914 -0.048 0.000 3.049 183 V HA 0.679 4.795 4.120 -0.006 0.000 0.309 183 V C -2.450 173.612 176.094 -0.052 0.000 1.148 183 V CA -1.882 60.381 62.300 -0.061 0.000 0.990 183 V CB 1.584 33.352 31.823 -0.092 0.000 1.039 183 V HN 0.364 nan 8.190 nan 0.000 0.430 184 P HA 0.228 nan 4.420 nan 0.000 0.268 184 P C 0.743 178.035 177.300 -0.013 0.000 1.208 184 P CA 0.032 63.137 63.100 0.009 0.000 0.777 184 P CB 0.757 32.524 31.700 0.111 0.000 0.875 185 E N 0.318 120.566 120.200 0.079 0.000 2.130 185 E HA -0.260 4.086 4.350 -0.006 0.000 0.196 185 E C 1.742 178.380 176.600 0.065 0.000 0.998 185 E CA 1.315 57.753 56.400 0.062 0.000 0.806 185 E CB -0.244 29.500 29.700 0.075 0.000 0.738 185 E HN 0.635 nan 8.360 nan 0.000 0.459 186 H N -0.066 119.000 119.070 -0.007 0.000 2.524 186 H HA 0.012 4.563 4.556 -0.008 0.000 0.282 186 H C 0.743 176.066 175.328 -0.007 0.000 1.016 186 H CA 0.228 56.271 56.048 -0.007 0.000 1.270 186 H CB -0.168 29.589 29.762 -0.009 0.000 1.394 186 H HN -0.011 nan 8.280 nan 0.000 0.568 187 I N 2.746 123.036 120.570 -0.468 0.000 2.533 187 I HA 0.065 4.231 4.170 -0.006 0.000 0.284 187 I C 0.733 176.768 176.117 -0.137 0.000 1.109 187 I CA -0.282 60.819 61.300 -0.330 0.000 1.412 187 I CB 0.579 38.390 38.000 -0.314 0.000 1.396 187 I HN 0.083 nan 8.210 nan 0.000 0.543 188 R N 7.254 127.702 120.500 -0.088 0.000 2.229 188 R HA 0.582 4.918 4.340 -0.006 0.000 0.328 188 R C -1.024 175.263 176.300 -0.021 0.000 1.009 188 R CA -0.195 55.888 56.100 -0.028 0.000 0.864 188 R CB 0.287 30.580 30.300 -0.011 0.000 1.085 188 R HN 0.538 nan 8.270 nan 0.000 0.453 189 I N 4.180 124.767 120.570 0.028 0.000 2.465 189 I HA 0.308 4.474 4.170 -0.006 0.000 0.291 189 I C -0.137 176.090 176.117 0.183 0.000 1.014 189 I CA -0.758 60.566 61.300 0.040 0.000 1.093 189 I CB 1.976 39.970 38.000 -0.011 0.000 1.267 189 I HN 0.540 nan 8.210 nan 0.000 0.431 190 H N 4.496 123.531 119.070 -0.059 0.000 2.504 190 H HA 0.277 4.828 4.556 -0.008 0.000 0.322 190 H C -0.881 174.410 175.328 -0.062 0.000 1.055 190 H CA -0.609 55.400 56.048 -0.066 0.000 1.231 190 H CB 1.430 31.134 29.762 -0.098 0.000 1.417 190 H HN 0.565 nan 8.280 nan 0.000 0.472 191 H N 4.469 123.500 119.070 -0.064 0.000 2.556 191 H HA 0.245 4.801 4.556 -0.001 0.000 0.310 191 H C -0.858 174.370 175.328 -0.167 0.000 1.057 191 H CA -1.033 54.946 56.048 -0.115 0.000 1.264 191 H CB 0.554 30.273 29.762 -0.072 0.000 1.404 191 H HN 0.509 nan 8.280 nan 0.000 0.462 192 I N 5.540 126.022 120.570 -0.147 0.000 2.460 192 I HA 0.033 4.199 4.170 -0.006 0.000 0.277 192 I C -0.301 175.727 176.117 -0.147 0.000 1.057 192 I CA -0.365 60.772 61.300 -0.272 0.000 1.179 192 I CB 1.019 38.707 38.000 -0.520 0.000 1.329 192 I HN 0.562 nan 8.210 nan 0.000 0.478 193 D N 5.821 126.066 120.400 -0.258 0.000 2.339 193 D HA 0.195 4.831 4.640 -0.006 0.000 0.241 193 D C 1.093 177.374 176.300 -0.032 0.000 1.183 193 D CA -0.058 53.870 54.000 -0.120 0.000 0.859 193 D CB 1.183 41.841 40.800 -0.237 0.000 1.067 193 D HN 0.396 nan 8.370 nan 0.000 0.484 194 L N 3.377 124.636 121.223 0.060 0.000 2.042 194 L HA -0.189 4.147 4.340 -0.006 0.000 0.210 194 L C 2.480 179.372 176.870 0.038 0.000 1.076 194 L CA 1.314 56.198 54.840 0.074 0.000 0.749 194 L CB -0.467 41.658 42.059 0.110 0.000 0.893 194 L HN 0.441 nan 8.230 nan 0.000 0.432 195 A N -0.173 122.664 122.820 0.029 0.000 1.902 195 A HA -0.149 4.167 4.320 -0.006 0.000 0.217 195 A C 2.325 179.912 177.584 0.004 0.000 1.181 195 A CA 1.883 53.931 52.037 0.019 0.000 0.623 195 A CB -0.799 18.213 19.000 0.020 0.000 0.818 195 A HN 0.209 nan 8.150 nan 0.000 0.443 196 V N 0.310 120.211 119.914 -0.021 0.000 2.453 196 V HA -0.172 3.944 4.120 -0.006 0.000 0.247 196 V C 2.478 178.553 176.094 -0.032 0.000 1.048 196 V CA 1.887 64.162 62.300 -0.041 0.000 1.049 196 V CB -0.701 31.066 31.823 -0.093 0.000 0.672 196 V HN 0.517 nan 8.190 nan 0.000 0.457 197 E N 0.060 120.243 120.200 -0.029 0.000 2.077 197 E HA -0.224 4.122 4.350 -0.006 0.000 0.193 197 E C 2.141 178.749 176.600 0.012 0.000 0.989 197 E CA 1.141 57.534 56.400 -0.012 0.000 0.800 197 E CB -0.424 29.276 29.700 0.001 0.000 0.746 197 E HN 0.470 nan 8.360 nan 0.000 0.452 198 L N 1.670 122.905 121.223 0.021 0.000 2.083 198 L HA -0.195 4.141 4.340 -0.006 0.000 0.209 198 L C 2.524 179.419 176.870 0.042 0.000 1.083 198 L CA 2.017 56.876 54.840 0.031 0.000 0.752 198 L CB -0.652 41.425 42.059 0.030 0.000 0.899 198 L HN 0.134 nan 8.230 nan 0.000 0.433 199 Q N -1.607 118.216 119.800 0.038 0.000 2.230 199 Q HA -0.125 4.212 4.340 -0.006 0.000 0.202 199 Q C 1.898 177.956 176.000 0.097 0.000 0.963 199 Q CA 1.650 57.490 55.803 0.061 0.000 0.866 199 Q CB -0.206 28.558 28.738 0.044 0.000 0.931 199 Q HN 0.499 nan 8.270 nan 0.000 0.452 200 S N 1.186 116.925 115.700 0.064 0.000 2.356 200 S HA -0.094 4.372 4.470 -0.006 0.000 0.223 200 S C 1.812 176.503 174.600 0.151 0.000 1.032 200 S CA 1.107 59.360 58.200 0.088 0.000 1.005 200 S CB -0.349 62.865 63.200 0.023 0.000 0.867 200 S HN 0.432 nan 8.310 nan 0.000 0.449 201 L N 1.443 122.723 121.223 0.096 0.000 2.017 201 L HA -0.117 4.219 4.340 -0.006 0.000 0.208 201 L C 2.211 179.154 176.870 0.123 0.000 1.073 201 L CA 1.300 56.197 54.840 0.096 0.000 0.745 201 L CB -0.387 41.702 42.059 0.049 0.000 0.894 201 L HN 0.197 nan 8.230 nan 0.000 0.432 202 V N -0.942 119.031 119.914 0.098 0.000 2.343 202 V HA -0.358 3.758 4.120 -0.006 0.000 0.247 202 V C 2.139 178.267 176.094 0.056 0.000 1.051 202 V CA 2.052 64.388 62.300 0.061 0.000 1.036 202 V CB -0.757 31.099 31.823 0.055 0.000 0.654 202 V HN 0.498 nan 8.190 nan 0.000 0.451 203 Y N -0.178 120.144 120.300 0.037 0.000 2.181 203 Y HA -0.306 4.241 4.550 -0.005 0.000 0.288 203 Y C 2.249 178.159 175.900 0.017 0.000 1.146 203 Y CA 2.159 60.300 58.100 0.067 0.000 1.164 203 Y CB -0.350 38.170 38.460 0.101 0.000 0.982 203 Y HN 0.273 nan 8.280 nan 0.000 0.515 204 F N 0.015 120.011 119.950 0.076 0.000 2.186 204 F HA -0.201 4.322 4.527 -0.007 0.000 0.299 204 F C 1.787 177.344 175.800 -0.406 0.000 1.090 204 F CA 1.502 59.475 58.000 -0.046 0.000 1.307 204 F CB -0.343 38.675 39.000 0.030 0.000 1.019 204 F HN -0.008 nan 8.300 nan 0.000 0.489 205 L N -0.104 120.993 121.223 -0.210 0.000 2.275 205 L HA -0.160 4.176 4.340 -0.006 0.000 0.215 205 L C 2.224 178.659 176.870 -0.724 0.000 1.119 205 L CA 1.064 55.639 54.840 -0.443 0.000 0.790 205 L CB -0.521 41.474 42.059 -0.107 0.000 0.919 205 L HN 0.118 nan 8.230 nan 0.000 0.443 206 K N -1.140 118.857 120.400 -0.671 0.000 2.067 206 K HA -0.020 4.297 4.320 -0.006 0.000 0.203 206 K C 1.689 177.711 176.600 -0.963 0.000 1.048 206 K CA 0.790 56.601 56.287 -0.794 0.000 0.954 206 K CB 0.121 32.036 32.500 -0.975 0.000 0.737 206 K HN 0.335 nan 8.250 nan 0.000 0.444 207 H N -1.494 117.137 119.070 -0.732 0.000 2.740 207 H HA 0.099 4.652 4.556 -0.006 0.000 0.265 207 H C -0.321 174.742 175.328 -0.441 0.000 0.978 207 H CA 0.050 55.776 56.048 -0.537 0.000 1.198 207 H CB 0.500 29.889 29.762 -0.621 0.000 1.467 207 H HN 0.142 nan 8.280 nan 0.000 0.511 208 Y N 1.420 121.382 120.300 -0.564 0.000 3.396 208 Y HA -0.276 4.271 4.550 -0.006 0.000 0.214 208 Y C 0.532 176.072 175.900 -0.600 0.000 1.203 208 Y CA 0.697 58.211 58.100 -0.977 0.000 1.401 208 Y CB -2.220 35.931 38.460 -0.514 0.000 1.409 208 Y HN 0.208 nan 8.280 nan 0.000 0.594 209 S N -2.787 112.770 115.700 -0.240 0.000 2.588 209 S HA 0.829 5.295 4.470 -0.006 0.000 0.275 209 S C -0.540 174.299 174.600 0.398 0.000 1.130 209 S CA -0.867 57.426 58.200 0.154 0.000 0.855 209 S CB 2.119 65.412 63.200 0.155 0.000 1.116 209 S HN 0.096 nan 8.310 nan 0.000 0.472 210 V N 2.597 122.737 119.914 0.376 0.000 2.555 210 V HA 0.271 4.387 4.120 -0.006 0.000 0.286 210 V C 0.372 176.515 176.094 0.082 0.000 1.044 210 V CA -0.621 61.855 62.300 0.293 0.000 1.026 210 V CB 0.834 32.761 31.823 0.174 0.000 0.981 210 V HN 0.855 nan 8.190 nan 0.000 0.480 211 L N 5.369 126.560 121.223 -0.053 0.000 2.499 211 L HA 0.151 4.487 4.340 -0.006 0.000 0.273 211 L C 0.559 177.281 176.870 -0.247 0.000 1.195 211 L CA 0.678 55.261 54.840 -0.427 0.000 0.882 211 L CB 0.125 41.949 42.059 -0.390 0.000 1.133 211 L HN 0.592 nan 8.230 nan 0.000 0.483 212 E N 5.016 125.050 120.200 -0.277 0.000 2.180 212 E HA 0.139 4.485 4.350 -0.006 0.000 0.283 212 E C -0.397 176.112 176.600 -0.151 0.000 1.061 212 E CA 0.012 56.315 56.400 -0.161 0.000 0.861 212 E CB 0.591 30.213 29.700 -0.130 0.000 1.056 212 E HN 0.654 nan 8.360 nan 0.000 0.407 213 E N 2.094 122.229 120.200 -0.108 0.000 2.280 213 E HA 0.520 4.866 4.350 -0.006 0.000 0.261 213 E C 0.423 176.986 176.600 -0.062 0.000 1.088 213 E CA -0.677 55.668 56.400 -0.091 0.000 0.915 213 E CB 1.140 30.786 29.700 -0.090 0.000 1.141 213 E HN 0.350 nan 8.360 nan 0.000 0.433 214 I N 0.000 120.543 120.570 -0.045 0.000 2.984 214 I HA 0.000 4.166 4.170 -0.006 0.000 0.288 214 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 214 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 214 I HN 0.000 nan 8.210 nan 0.000 0.494