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 1iao_1_B DATA FIRST_RESID 1 DATA SEQUENCE SSXXXHFVVQ FKGEcYYTNG TQRIRLVTRY IYNREEYVRY DSDVGEYRAV DATA SEQUENCE TELGRPDAEY WNSQPEILDR TRAEVDTAcR HNYEGPETST SLRLEQPNVA DATA SEQUENCE ISLSRTEALN HHNTLVcSVT DFYPAKIKVR WFRNGQEETV GVSSTQLIRN DATA SEQUENCE GDWTFQVLVM LEMTPHQGEV YTcHVEHPSL KSPITVEWXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXISQAVHAA HAEI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.629 174.600 0.048 0.000 1.055 1 S CA 0.000 58.249 58.200 0.082 0.000 1.107 1 S CB 0.000 63.190 63.200 -0.016 0.000 0.593 7 F N 1.535 121.497 119.950 0.021 0.000 2.529 7 F HA 0.732 5.259 4.527 -0.000 0.000 0.320 7 F C -0.070 175.759 175.800 0.049 0.000 1.118 7 F CA -1.148 56.874 58.000 0.038 0.000 0.915 7 F CB 2.340 41.414 39.000 0.123 0.000 1.161 7 F HN 0.541 nan 8.300 nan 0.000 0.445 8 V N 3.185 123.195 119.914 0.161 0.000 2.962 8 V HA 0.865 4.985 4.120 -0.000 0.000 0.313 8 V C -0.772 175.446 176.094 0.207 0.000 1.099 8 V CA -1.016 61.365 62.300 0.135 0.000 0.971 8 V CB 2.296 34.144 31.823 0.042 0.000 1.028 8 V HN 0.624 nan 8.190 nan 0.000 0.430 9 V N 1.310 121.365 119.914 0.234 0.000 3.049 9 V HA 0.809 4.929 4.120 -0.000 0.000 0.309 9 V C -1.226 175.010 176.094 0.238 0.000 1.148 9 V CA -0.682 61.807 62.300 0.314 0.000 0.990 9 V CB 1.918 33.958 31.823 0.362 0.000 1.039 9 V HN 0.942 nan 8.190 nan 0.000 0.430 10 Q N 2.309 122.265 119.800 0.260 0.000 2.379 10 Q HA 0.688 5.028 4.340 -0.000 0.000 0.278 10 Q C -1.836 174.274 176.000 0.185 0.000 1.068 10 Q CA -0.436 55.471 55.803 0.174 0.000 0.816 10 Q CB 3.345 32.141 28.738 0.097 0.000 1.387 10 Q HN 0.859 nan 8.270 nan 0.000 0.413 11 F N 1.545 121.474 119.950 -0.035 0.000 2.518 11 F HA 0.526 5.053 4.527 -0.000 0.000 0.323 11 F C -1.380 174.313 175.800 -0.177 0.000 1.129 11 F CA -0.540 57.340 58.000 -0.200 0.000 0.920 11 F CB 1.266 40.119 39.000 -0.245 0.000 1.160 11 F HN 0.258 nan 8.300 nan 0.000 0.440 12 K N 5.055 124.770 120.400 -1.141 0.000 2.394 12 K HA 0.522 4.842 4.320 -0.000 0.000 0.260 12 K C -0.322 175.665 176.600 -1.021 0.000 0.967 12 K CA -0.919 54.854 56.287 -0.857 0.000 0.855 12 K CB 1.930 34.193 32.500 -0.396 0.000 1.101 12 K HN 0.876 nan 8.250 nan 0.000 0.433 13 G N 3.021 111.352 108.800 -0.782 0.000 2.329 13 G HA2 0.303 4.263 3.960 -0.000 0.000 0.309 13 G HA3 0.303 4.263 3.960 -0.000 0.000 0.309 13 G C -0.707 174.036 174.900 -0.262 0.000 1.110 13 G CA -0.338 44.509 45.100 -0.422 0.000 0.923 13 G HN 0.554 nan 8.290 nan 0.000 0.430 14 E N 1.126 121.195 120.200 -0.219 0.000 2.246 14 E HA 0.366 4.715 4.350 -0.000 0.000 0.266 14 E C -1.367 175.014 176.600 -0.365 0.000 0.880 14 E CA -0.562 55.658 56.400 -0.300 0.000 0.762 14 E CB 2.360 31.906 29.700 -0.257 0.000 1.180 14 E HN 0.358 nan 8.360 nan 0.000 0.416 15 c N 3.604 121.894 118.600 -0.517 0.000 2.322 15 c HA 0.400 4.970 4.570 -0.000 0.000 0.324 15 c C -1.117 172.435 174.090 -0.897 0.000 1.249 15 c CA -0.686 55.294 56.329 -0.581 0.000 1.453 15 c CB -0.376 41.869 42.510 -0.442 0.000 2.145 15 c HN 0.683 nan 8.230 nan 0.000 0.466 16 Y N 3.690 123.706 120.300 -0.472 0.000 2.404 16 Y HA 0.417 4.967 4.550 -0.000 0.000 0.344 16 Y C -0.104 175.548 175.900 -0.413 0.000 0.970 16 Y CA -0.414 57.477 58.100 -0.348 0.000 1.180 16 Y CB 0.167 38.523 38.460 -0.172 0.000 1.138 16 Y HN 0.595 nan 8.280 nan 0.000 0.510 17 Y N 1.567 121.879 120.300 0.020 0.000 2.385 17 Y HA 0.376 4.926 4.550 -0.000 0.000 0.341 17 Y C 0.308 176.171 175.900 -0.062 0.000 0.965 17 Y CA -1.142 56.895 58.100 -0.105 0.000 1.180 17 Y CB 0.752 39.025 38.460 -0.312 0.000 1.139 17 Y HN 0.459 nan 8.280 nan 0.000 0.502 18 T N 2.956 117.552 114.554 0.069 0.000 2.767 18 T HA 0.148 4.498 4.350 -0.000 0.000 0.288 18 T C -0.009 174.703 174.700 0.019 0.000 0.963 18 T CA -0.937 61.188 62.100 0.041 0.000 1.019 18 T CB 0.250 69.129 68.868 0.018 0.000 0.923 18 T HN 0.699 nan 8.240 nan 0.000 0.468 19 N N 2.654 121.369 118.700 0.024 0.000 2.607 19 N HA -0.151 4.588 4.740 -0.000 0.000 0.285 19 N C 0.917 176.423 175.510 -0.006 0.000 1.151 19 N CA 1.382 54.444 53.050 0.019 0.000 0.749 19 N CB -1.142 37.354 38.487 0.015 0.000 0.923 19 N HN 1.301 nan 8.380 nan 0.000 0.552 20 G N 1.966 110.753 108.800 -0.021 0.000 2.594 20 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.297 20 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.297 20 G C 0.801 175.487 174.900 -0.357 0.000 1.273 20 G CA 0.792 45.800 45.100 -0.153 0.000 0.974 20 G HN 1.130 nan 8.290 nan 0.000 0.552 21 T N -0.135 114.228 114.554 -0.317 0.000 3.317 21 T HA 0.255 4.605 4.350 -0.000 0.000 0.250 21 T C 1.723 176.404 174.700 -0.031 0.000 1.106 21 T CA 1.330 63.325 62.100 -0.175 0.000 0.986 21 T CB 0.565 69.411 68.868 -0.037 0.000 1.010 21 T HN 0.661 nan 8.240 nan 0.000 0.560 22 Q N 1.707 121.493 119.800 -0.023 0.000 1.993 22 Q HA -0.008 4.332 4.340 -0.000 0.000 0.202 22 Q C 1.327 177.330 176.000 0.005 0.000 0.984 22 Q CA 1.081 56.886 55.803 0.003 0.000 0.837 22 Q CB 0.203 28.945 28.738 0.006 0.000 0.902 22 Q HN 0.438 nan 8.270 nan 0.000 0.423 23 R N 0.683 121.183 120.500 0.000 0.000 2.337 23 R HA 0.411 4.751 4.340 -0.000 0.000 0.319 23 R C -1.436 174.862 176.300 -0.004 0.000 0.954 23 R CA -0.262 55.838 56.100 -0.000 0.000 0.840 23 R CB 0.606 30.903 30.300 -0.004 0.000 1.164 23 R HN 0.180 nan 8.270 nan 0.000 0.472 24 I N 4.112 124.678 120.570 -0.006 0.000 2.412 24 I HA 0.436 4.606 4.170 -0.000 0.000 0.296 24 I C 0.024 176.110 176.117 -0.051 0.000 0.987 24 I CA -0.853 60.419 61.300 -0.047 0.000 1.180 24 I CB 1.774 39.774 38.000 0.000 0.000 1.340 24 I HN 0.487 nan 8.210 nan 0.000 0.455 25 R N 6.931 127.383 120.500 -0.080 0.000 2.561 25 R HA 0.537 4.876 4.340 -0.000 0.000 0.297 25 R C -1.894 174.421 176.300 0.025 0.000 0.969 25 R CA -0.672 55.421 56.100 -0.011 0.000 0.879 25 R CB 1.922 32.223 30.300 0.001 0.000 1.178 25 R HN 0.622 nan 8.270 nan 0.000 0.445 26 L N 5.845 127.095 121.223 0.045 0.000 2.287 26 L HA 0.519 4.859 4.340 -0.000 0.000 0.287 26 L C -1.376 175.562 176.870 0.114 0.000 1.022 26 L CA -0.771 54.115 54.840 0.077 0.000 0.814 26 L CB 1.715 43.848 42.059 0.124 0.000 1.217 26 L HN 0.438 nan 8.230 nan 0.000 0.420 27 V N 3.185 123.170 119.914 0.119 0.000 2.525 27 V HA 0.406 4.526 4.120 -0.000 0.000 0.299 27 V C 0.068 176.183 176.094 0.034 0.000 1.034 27 V CA -0.552 61.807 62.300 0.098 0.000 0.863 27 V CB 2.121 34.036 31.823 0.153 0.000 0.999 27 V HN 0.850 nan 8.190 nan 0.000 0.423 28 T N 2.790 117.377 114.554 0.055 0.000 2.855 28 T HA 0.838 5.188 4.350 -0.000 0.000 0.281 28 T C -0.537 174.136 174.700 -0.045 0.000 1.007 28 T CA -0.924 61.134 62.100 -0.070 0.000 1.009 28 T CB 1.751 70.685 68.868 0.110 0.000 0.983 28 T HN 0.641 nan 8.240 nan 0.000 0.455 29 R N 1.463 121.806 120.500 -0.262 0.000 2.621 29 R HA 0.486 4.826 4.340 -0.000 0.000 0.284 29 R C -1.668 174.499 176.300 -0.222 0.000 0.998 29 R CA -0.885 55.154 56.100 -0.101 0.000 0.895 29 R CB 1.732 31.983 30.300 -0.081 0.000 1.195 29 R HN 0.619 nan 8.270 nan 0.000 0.450 30 Y N 2.315 122.580 120.300 -0.058 0.000 2.328 30 Y HA 0.449 4.999 4.550 -0.000 0.000 0.337 30 Y C -0.119 175.648 175.900 -0.222 0.000 0.966 30 Y CA -0.792 57.221 58.100 -0.145 0.000 1.136 30 Y CB 1.174 39.393 38.460 -0.402 0.000 1.170 30 Y HN 0.363 nan 8.280 nan 0.000 0.470 31 I N 3.746 124.507 120.570 0.319 0.000 2.441 31 I HA 0.225 4.395 4.170 -0.000 0.000 0.295 31 I C -1.139 175.395 176.117 0.695 0.000 0.994 31 I CA -0.992 60.591 61.300 0.472 0.000 1.144 31 I CB 1.338 39.481 38.000 0.238 0.000 1.314 31 I HN 0.419 nan 8.210 nan 0.000 0.445 32 Y N 7.430 128.013 120.300 0.472 0.000 2.464 32 Y HA 0.406 4.956 4.550 -0.000 0.000 0.326 32 Y C 0.571 176.571 175.900 0.166 0.000 0.969 32 Y CA -0.744 57.490 58.100 0.224 0.000 1.270 32 Y CB -0.085 38.352 38.460 -0.039 0.000 1.103 32 Y HN 0.759 nan 8.280 nan 0.000 0.491 33 N N 3.319 121.959 118.700 -0.100 0.000 3.667 33 N HA -0.310 4.430 4.740 -0.000 0.000 0.216 33 N C 0.562 176.053 175.510 -0.031 0.000 0.363 33 N CA 2.303 55.254 53.050 -0.166 0.000 2.308 33 N CB -0.747 37.515 38.487 -0.376 0.000 1.474 33 N HN 0.749 nan 8.380 nan 0.000 0.359 34 R N 1.356 121.845 120.500 -0.018 0.000 2.538 34 R HA 0.246 4.586 4.340 -0.000 0.000 0.372 34 R C -0.568 175.775 176.300 0.071 0.000 0.950 34 R CA -0.063 56.054 56.100 0.028 0.000 1.168 34 R CB 1.064 31.365 30.300 0.002 0.000 1.542 34 R HN 0.317 nan 8.270 nan 0.000 0.536 35 E N 1.944 122.213 120.200 0.116 0.000 2.109 35 E HA 0.077 4.427 4.350 -0.000 0.000 0.278 35 E C -1.024 175.756 176.600 0.299 0.000 0.954 35 E CA -0.255 56.252 56.400 0.179 0.000 0.779 35 E CB 1.099 30.908 29.700 0.182 0.000 1.093 35 E HN 0.065 nan 8.360 nan 0.000 0.401 36 E N 3.951 124.289 120.200 0.229 0.000 2.316 36 E HA -0.022 4.328 4.350 -0.000 0.000 0.275 36 E C -0.292 176.492 176.600 0.307 0.000 1.029 36 E CA -0.029 56.508 56.400 0.229 0.000 0.871 36 E CB 0.451 30.225 29.700 0.124 0.000 1.022 36 E HN 0.625 nan 8.360 nan 0.000 0.418 37 Y N 2.380 122.810 120.300 0.216 0.000 2.535 37 Y HA 0.302 4.852 4.550 -0.000 0.000 0.264 37 Y C -0.047 175.957 175.900 0.174 0.000 1.087 37 Y CA -0.410 57.794 58.100 0.173 0.000 1.285 37 Y CB 0.260 38.812 38.460 0.153 0.000 1.200 37 Y HN 0.100 nan 8.280 nan 0.000 0.514 38 V N 0.596 120.498 119.914 -0.021 0.000 3.114 38 V HA 0.664 4.784 4.120 -0.000 0.000 0.308 38 V C -0.900 175.351 176.094 0.263 0.000 1.168 38 V CA -1.407 60.972 62.300 0.132 0.000 1.015 38 V CB 2.344 34.242 31.823 0.125 0.000 1.050 38 V HN 0.271 nan 8.190 nan 0.000 0.433 39 R N 1.026 121.712 120.500 0.311 0.000 2.643 39 R HA 0.576 4.916 4.340 -0.000 0.000 0.269 39 R C -2.531 173.880 176.300 0.186 0.000 1.037 39 R CA -0.638 55.613 56.100 0.252 0.000 0.894 39 R CB 2.566 32.932 30.300 0.109 0.000 1.238 39 R HN 0.888 nan 8.270 nan 0.000 0.459 40 Y N 2.506 122.785 120.300 -0.035 0.000 2.350 40 Y HA 0.435 4.985 4.550 -0.000 0.000 0.338 40 Y C -1.478 174.344 175.900 -0.130 0.000 0.961 40 Y CA -0.648 57.291 58.100 -0.270 0.000 1.100 40 Y CB 1.697 39.769 38.460 -0.648 0.000 1.179 40 Y HN 0.622 nan 8.280 nan 0.000 0.454 41 D N 2.924 122.722 120.400 -1.002 0.000 2.649 41 D HA 0.279 4.918 4.640 -0.000 0.000 0.249 41 D C 0.226 176.095 176.300 -0.719 0.000 1.112 41 D CA -0.275 53.363 54.000 -0.604 0.000 0.850 41 D CB 2.600 43.208 40.800 -0.320 0.000 1.399 41 D HN 0.634 nan 8.370 nan 0.000 0.503 42 S N 1.994 117.504 115.700 -0.316 0.000 2.359 42 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 42 S C 1.033 175.547 174.600 -0.144 0.000 1.039 42 S CA 1.299 59.426 58.200 -0.122 0.000 1.042 42 S CB -0.096 63.099 63.200 -0.009 0.000 0.915 42 S HN 0.593 nan 8.310 nan 0.000 0.439 43 D N 0.455 120.769 120.400 -0.143 0.000 2.182 43 D HA -0.070 4.570 4.640 -0.000 0.000 0.201 43 D C 1.774 178.000 176.300 -0.123 0.000 0.986 43 D CA 0.818 54.751 54.000 -0.112 0.000 0.847 43 D CB -0.218 40.517 40.800 -0.108 0.000 0.942 43 D HN 0.275 nan 8.370 nan 0.000 0.467 44 V N -0.917 118.882 119.914 -0.192 0.000 2.992 44 V HA 0.180 4.300 4.120 -0.000 0.000 0.250 44 V C 1.983 177.990 176.094 -0.144 0.000 1.090 44 V CA 1.009 63.214 62.300 -0.158 0.000 1.101 44 V CB 0.256 31.975 31.823 -0.173 0.000 0.743 44 V HN 0.362 nan 8.190 nan 0.000 0.468 45 G N 1.281 109.945 108.800 -0.227 0.000 2.267 45 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.257 45 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.257 45 G C 0.172 175.124 174.900 0.087 0.000 0.998 45 G CA 0.620 45.688 45.100 -0.052 0.000 0.620 45 G HN 0.697 nan 8.290 nan 0.000 0.529 46 E N -1.355 118.810 120.200 -0.057 0.000 2.458 46 E HA 0.669 5.018 4.350 -0.000 0.000 0.278 46 E C -0.917 175.762 176.600 0.130 0.000 1.004 46 E CA -1.465 55.059 56.400 0.207 0.000 0.823 46 E CB 0.801 30.628 29.700 0.212 0.000 1.396 46 E HN 0.131 nan 8.360 nan 0.000 0.463 47 Y N 0.513 121.014 120.300 0.336 0.000 2.411 47 Y HA 0.308 4.858 4.550 -0.000 0.000 0.333 47 Y C 0.356 176.353 175.900 0.161 0.000 1.186 47 Y CA 0.129 58.416 58.100 0.311 0.000 1.381 47 Y CB 0.761 39.449 38.460 0.380 0.000 1.273 47 Y HN 0.154 nan 8.280 nan 0.000 0.546 48 R N 1.617 122.275 120.500 0.264 0.000 2.604 48 R HA 0.574 4.914 4.340 -0.000 0.000 0.281 48 R C -1.099 175.293 176.300 0.155 0.000 1.020 48 R CA -1.250 54.943 56.100 0.156 0.000 0.899 48 R CB 1.814 32.159 30.300 0.075 0.000 1.205 48 R HN 0.719 nan 8.270 nan 0.000 0.450 49 A N 2.076 124.967 122.820 0.118 0.000 2.409 49 A HA 0.276 4.596 4.320 -0.000 0.000 0.267 49 A C 1.338 178.983 177.584 0.101 0.000 1.127 49 A CA -0.312 51.791 52.037 0.110 0.000 0.795 49 A CB 0.327 19.374 19.000 0.078 0.000 1.061 49 A HN 0.633 nan 8.150 nan 0.000 0.502 50 V N 1.103 121.089 119.914 0.120 0.000 2.725 50 V HA 0.176 4.296 4.120 -0.000 0.000 0.247 50 V C 0.896 177.052 176.094 0.103 0.000 1.058 50 V CA 1.754 64.115 62.300 0.102 0.000 1.080 50 V CB -1.162 30.727 31.823 0.108 0.000 0.713 50 V HN 1.149 nan 8.190 nan 0.000 0.465 51 T N -2.863 111.770 114.554 0.131 0.000 2.804 51 T HA 0.452 4.801 4.350 -0.000 0.000 0.290 51 T C 0.608 175.367 174.700 0.098 0.000 1.099 51 T CA 0.137 62.305 62.100 0.113 0.000 1.011 51 T CB 2.043 70.994 68.868 0.138 0.000 1.291 51 T HN 0.244 nan 8.240 nan 0.000 0.523 52 E N 0.230 120.471 120.200 0.069 0.000 2.085 52 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 52 E C 1.974 178.594 176.600 0.034 0.000 0.994 52 E CA 1.261 57.685 56.400 0.041 0.000 0.801 52 E CB -0.509 29.206 29.700 0.024 0.000 0.743 52 E HN 0.498 nan 8.360 nan 0.000 0.453 53 L N 0.412 121.662 121.223 0.045 0.000 2.351 53 L HA -0.157 4.183 4.340 -0.000 0.000 0.220 53 L C 2.199 179.103 176.870 0.057 0.000 1.127 53 L CA 1.024 55.857 54.840 -0.011 0.000 0.786 53 L CB -0.299 41.728 42.059 -0.053 0.000 0.914 53 L HN 0.267 nan 8.230 nan 0.000 0.443 54 G N -1.294 107.601 108.800 0.158 0.000 2.921 54 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.213 54 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.213 54 G C 1.527 176.445 174.900 0.030 0.000 1.143 54 G CA -0.302 44.907 45.100 0.181 0.000 0.764 54 G HN 0.214 nan 8.290 nan 0.000 0.542 55 R N 0.965 121.474 120.500 0.015 0.000 2.119 55 R HA -0.143 4.197 4.340 -0.000 0.000 0.246 55 R C -0.315 175.946 176.300 -0.065 0.000 1.146 55 R CA 1.793 57.885 56.100 -0.014 0.000 0.962 55 R CB -1.288 29.005 30.300 -0.011 0.000 0.863 55 R HN 0.353 nan 8.270 nan 0.000 0.442 56 P HA -0.061 nan 4.420 nan 0.000 0.215 56 P C 0.449 177.585 177.300 -0.273 0.000 1.157 56 P CA 1.117 64.118 63.100 -0.164 0.000 0.856 56 P CB -0.031 31.563 31.700 -0.176 0.000 0.786 57 D N -0.171 119.968 120.400 -0.436 0.000 2.182 57 D HA -0.123 4.517 4.640 -0.000 0.000 0.201 57 D C 1.965 177.756 176.300 -0.848 0.000 0.986 57 D CA 1.575 54.974 54.000 -1.003 0.000 0.847 57 D CB -0.752 39.224 40.800 -1.374 0.000 0.942 57 D HN 0.111 nan 8.370 nan 0.000 0.467 58 A N 0.955 123.573 122.820 -0.337 0.000 1.855 58 A HA -0.192 4.128 4.320 -0.000 0.000 0.215 58 A C 2.145 179.709 177.584 -0.033 0.000 1.191 58 A CA 1.620 53.618 52.037 -0.065 0.000 0.613 58 A CB -0.639 18.403 19.000 0.069 0.000 0.829 58 A HN 0.236 nan 8.150 nan 0.000 0.442 59 E N -1.849 118.326 120.200 -0.042 0.000 2.153 59 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 59 E C 1.758 178.380 176.600 0.038 0.000 0.988 59 E CA 1.425 57.830 56.400 0.007 0.000 0.811 59 E CB -0.255 29.444 29.700 -0.002 0.000 0.746 59 E HN 0.699 nan 8.360 nan 0.000 0.466 60 Y N -0.030 120.154 120.300 -0.193 0.000 2.138 60 Y HA -0.164 4.386 4.550 -0.000 0.000 0.286 60 Y C 1.746 177.622 175.900 -0.040 0.000 1.115 60 Y CA 1.426 59.427 58.100 -0.165 0.000 1.105 60 Y CB -0.814 37.459 38.460 -0.312 0.000 1.004 60 Y HN 0.125 nan 8.280 nan 0.000 0.494 61 W N 1.201 122.245 121.300 -0.426 0.000 2.325 61 W HA -0.220 4.440 4.660 0.000 0.000 0.299 61 W C 2.055 178.374 176.519 -0.333 0.000 1.215 61 W CA 1.420 58.402 57.345 -0.606 0.000 1.244 61 W CB -1.524 27.370 29.460 -0.942 0.000 1.140 61 W HN 0.228 nan 8.180 nan 0.000 0.523 62 N N -0.068 118.675 118.700 0.071 0.000 2.309 62 N HA -0.127 4.613 4.740 -0.000 0.000 0.182 62 N C 1.748 177.301 175.510 0.072 0.000 1.018 62 N CA 1.831 54.968 53.050 0.144 0.000 0.876 62 N CB -0.621 37.969 38.487 0.173 0.000 0.972 62 N HN 0.149 nan 8.380 nan 0.000 0.434 63 S N -0.765 114.950 115.700 0.026 0.000 2.528 63 S HA 0.125 4.595 4.470 -0.000 0.000 0.219 63 S C 0.574 175.166 174.600 -0.014 0.000 0.985 63 S CA -0.007 58.207 58.200 0.023 0.000 0.914 63 S CB 0.223 63.454 63.200 0.052 0.000 0.776 63 S HN 0.022 nan 8.310 nan 0.000 0.526 64 Q N 2.036 121.785 119.800 -0.085 0.000 2.503 64 Q HA 0.326 4.666 4.340 -0.000 0.000 0.227 64 Q C -2.036 173.926 176.000 -0.062 0.000 1.109 64 Q CA -2.346 53.390 55.803 -0.113 0.000 0.922 64 Q CB 1.023 29.600 28.738 -0.268 0.000 1.249 64 Q HN 0.210 nan 8.270 nan 0.000 0.530 65 P HA -0.287 nan 4.420 nan 0.000 0.218 65 P C 1.258 178.541 177.300 -0.027 0.000 1.154 65 P CA 1.610 64.703 63.100 -0.012 0.000 0.872 65 P CB 0.320 32.017 31.700 -0.006 0.000 0.790 66 E N 0.121 120.293 120.200 -0.045 0.000 2.031 66 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 66 E C 2.088 178.639 176.600 -0.081 0.000 0.994 66 E CA 1.391 57.754 56.400 -0.061 0.000 0.800 66 E CB -1.341 28.319 29.700 -0.066 0.000 0.752 66 E HN 0.261 nan 8.360 nan 0.000 0.447 67 I N 0.782 121.291 120.570 -0.103 0.000 2.110 67 I HA -0.230 3.940 4.170 -0.000 0.000 0.236 67 I C 2.801 178.883 176.117 -0.058 0.000 1.068 67 I CA 0.910 62.128 61.300 -0.137 0.000 1.333 67 I CB -0.489 37.365 38.000 -0.243 0.000 1.054 67 I HN 0.084 nan 8.210 nan 0.000 0.402 68 L N 1.304 122.531 121.223 0.008 0.000 2.081 68 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 68 L C 1.668 178.553 176.870 0.026 0.000 1.080 68 L CA 2.069 56.974 54.840 0.108 0.000 0.754 68 L CB -0.873 41.270 42.059 0.140 0.000 0.893 68 L HN 0.203 nan 8.230 nan 0.000 0.433 69 D N -1.353 119.043 120.400 -0.006 0.000 2.305 69 D HA -0.074 4.566 4.640 -0.000 0.000 0.206 69 D C 2.222 178.491 176.300 -0.052 0.000 0.974 69 D CA 0.738 54.727 54.000 -0.018 0.000 0.871 69 D CB -0.031 40.762 40.800 -0.012 0.000 0.947 69 D HN 0.394 nan 8.370 nan 0.000 0.516 70 R N 0.448 120.904 120.500 -0.074 0.000 2.093 70 R HA -0.034 4.306 4.340 -0.000 0.000 0.224 70 R C 1.656 177.888 176.300 -0.114 0.000 1.101 70 R CA 1.321 57.366 56.100 -0.093 0.000 0.979 70 R CB -0.163 30.066 30.300 -0.119 0.000 0.877 70 R HN -0.051 nan 8.270 nan 0.000 0.441 71 T N 0.768 115.225 114.554 -0.162 0.000 2.777 71 T HA -0.055 4.295 4.350 -0.000 0.000 0.266 71 T C 1.733 176.195 174.700 -0.397 0.000 1.040 71 T CA 1.284 63.195 62.100 -0.315 0.000 1.141 71 T CB -0.158 68.417 68.868 -0.489 0.000 0.868 71 T HN 0.316 nan 8.240 nan 0.000 0.444 72 R N 1.244 121.565 120.500 -0.298 0.000 2.094 72 R HA -0.047 4.293 4.340 -0.000 0.000 0.239 72 R C 2.645 178.929 176.300 -0.026 0.000 1.137 72 R CA 1.557 57.595 56.100 -0.102 0.000 0.943 72 R CB -0.529 29.779 30.300 0.014 0.000 0.850 72 R HN 0.366 nan 8.270 nan 0.000 0.433 73 A N 0.668 123.467 122.820 -0.035 0.000 2.206 73 A HA -0.094 4.226 4.320 -0.000 0.000 0.211 73 A C 1.733 179.315 177.584 -0.004 0.000 1.158 73 A CA 0.614 52.646 52.037 -0.007 0.000 0.761 73 A CB -0.188 18.804 19.000 -0.013 0.000 0.801 73 A HN 0.321 nan 8.150 nan 0.000 0.473 74 E N -0.546 119.637 120.200 -0.028 0.000 2.333 74 E HA -0.117 4.233 4.350 -0.000 0.000 0.198 74 E C 1.642 178.264 176.600 0.037 0.000 1.007 74 E CA 0.968 57.367 56.400 -0.002 0.000 0.845 74 E CB -0.116 29.568 29.700 -0.027 0.000 0.766 74 E HN 0.395 nan 8.360 nan 0.000 0.507 75 V N -0.184 119.758 119.914 0.046 0.000 2.667 75 V HA -0.174 3.946 4.120 -0.000 0.000 0.252 75 V C 1.046 177.189 176.094 0.081 0.000 1.065 75 V CA 2.189 64.526 62.300 0.063 0.000 1.083 75 V CB 0.014 31.877 31.823 0.067 0.000 0.692 75 V HN 0.198 nan 8.190 nan 0.000 0.468 76 D N -0.511 119.933 120.400 0.073 0.000 2.269 76 D HA -0.035 4.605 4.640 -0.000 0.000 0.220 76 D C 2.333 178.694 176.300 0.102 0.000 0.962 76 D CA 1.437 55.490 54.000 0.088 0.000 0.884 76 D CB 0.124 40.962 40.800 0.062 0.000 1.023 76 D HN 0.596 nan 8.370 nan 0.000 0.484 77 T N -0.810 113.782 114.554 0.063 0.000 2.720 77 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 77 T C 1.919 176.681 174.700 0.103 0.000 1.037 77 T CA 1.382 63.505 62.100 0.038 0.000 1.144 77 T CB -0.317 68.550 68.868 -0.002 0.000 0.864 77 T HN 0.101 nan 8.240 nan 0.000 0.444 78 A N -0.015 122.881 122.820 0.128 0.000 1.920 78 A HA 0.264 4.584 4.320 -0.000 0.000 0.209 78 A C 2.604 180.317 177.584 0.215 0.000 1.229 78 A CA 0.620 52.761 52.037 0.173 0.000 0.671 78 A CB -0.791 18.284 19.000 0.125 0.000 0.886 78 A HN 0.626 nan 8.150 nan 0.000 0.461 79 c N -0.994 117.723 118.600 0.194 0.000 2.543 79 c HA 0.107 4.677 4.570 -0.000 0.000 0.281 79 c C 2.670 176.982 174.090 0.371 0.000 1.276 79 c CA 0.994 57.489 56.329 0.275 0.000 1.700 79 c CB -1.205 41.387 42.510 0.136 0.000 2.093 79 c HN 0.699 nan 8.230 nan 0.000 0.488 80 R N 0.250 120.916 120.500 0.277 0.000 2.096 80 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 80 R C 2.278 178.729 176.300 0.252 0.000 1.139 80 R CA 2.237 58.492 56.100 0.258 0.000 0.952 80 R CB -0.582 29.827 30.300 0.181 0.000 0.854 80 R HN 0.740 nan 8.270 nan 0.000 0.436 81 H N 0.309 119.463 119.070 0.139 0.000 2.290 81 H HA -0.064 4.492 4.556 -0.000 0.000 0.298 81 H C 1.731 177.118 175.328 0.099 0.000 1.087 81 H CA 2.361 58.469 56.048 0.100 0.000 1.291 81 H CB -0.273 29.533 29.762 0.074 0.000 1.369 81 H HN 0.217 nan 8.280 nan 0.000 0.492 82 N N -0.668 118.044 118.700 0.020 0.000 2.166 82 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 82 N C 1.644 177.124 175.510 -0.050 0.000 1.019 82 N CA 1.224 54.245 53.050 -0.049 0.000 0.856 82 N CB -0.569 37.989 38.487 0.118 0.000 0.993 82 N HN 0.436 nan 8.380 nan 0.000 0.426 83 Y N 1.780 122.027 120.300 -0.088 0.000 2.109 83 Y HA -0.082 4.468 4.550 -0.000 0.000 0.281 83 Y C 2.064 177.854 175.900 -0.183 0.000 1.113 83 Y CA 1.671 59.619 58.100 -0.253 0.000 1.098 83 Y CB -0.355 37.846 38.460 -0.431 0.000 0.996 83 Y HN 0.069 nan 8.280 nan 0.000 0.485 84 E N -0.308 119.892 120.200 -0.001 0.000 2.160 84 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 84 E C 1.981 178.490 176.600 -0.152 0.000 0.991 84 E CA 0.867 57.234 56.400 -0.055 0.000 0.810 84 E CB -0.335 29.413 29.700 0.080 0.000 0.742 84 E HN 0.650 nan 8.360 nan 0.000 0.466 85 G N 1.335 110.008 108.800 -0.212 0.000 2.558 85 G HA2 -0.055 3.904 3.960 -0.000 0.000 0.218 85 G HA3 -0.055 3.904 3.960 -0.000 0.000 0.218 85 G C -1.208 173.553 174.900 -0.232 0.000 1.567 85 G CA 0.021 44.969 45.100 -0.255 0.000 0.950 85 G HN 0.067 nan 8.290 nan 0.000 0.517 86 P HA -0.073 nan 4.420 nan 0.000 0.212 86 P C 1.698 178.896 177.300 -0.169 0.000 1.178 86 P CA 1.293 64.291 63.100 -0.170 0.000 0.915 86 P CB 0.017 31.636 31.700 -0.134 0.000 0.788 87 E N -0.796 119.290 120.200 -0.191 0.000 2.130 87 E HA -0.143 4.207 4.350 -0.000 0.000 0.196 87 E C 1.999 178.443 176.600 -0.260 0.000 0.998 87 E CA 1.454 57.729 56.400 -0.208 0.000 0.806 87 E CB -1.482 28.067 29.700 -0.252 0.000 0.738 87 E HN 0.278 nan 8.360 nan 0.000 0.459 88 T N 0.631 114.989 114.554 -0.327 0.000 2.867 88 T HA -0.056 4.294 4.350 -0.000 0.000 0.268 88 T C 1.619 176.223 174.700 -0.161 0.000 1.057 88 T CA 1.327 63.260 62.100 -0.280 0.000 1.136 88 T CB -0.065 68.639 68.868 -0.273 0.000 0.874 88 T HN 0.154 nan 8.240 nan 0.000 0.466 89 S N -0.089 115.526 115.700 -0.142 0.000 2.597 89 S HA 0.254 4.724 4.470 -0.000 0.000 0.224 89 S C 1.158 175.695 174.600 -0.106 0.000 0.955 89 S CA -0.257 57.880 58.200 -0.105 0.000 0.933 89 S CB 0.282 63.426 63.200 -0.093 0.000 0.788 89 S HN 0.316 nan 8.310 nan 0.000 0.488 90 T N 0.515 114.998 114.554 -0.118 0.000 3.511 90 T HA 0.162 4.512 4.350 -0.000 0.000 0.220 90 T C 1.740 176.363 174.700 -0.128 0.000 0.962 90 T CA 0.311 62.326 62.100 -0.142 0.000 1.099 90 T CB -0.420 68.344 68.868 -0.174 0.000 1.197 90 T HN 0.213 nan 8.240 nan 0.000 0.343 91 S N 1.849 117.497 115.700 -0.086 0.000 2.355 91 S HA 0.034 4.504 4.470 -0.000 0.000 0.222 91 S C 1.788 176.515 174.600 0.211 0.000 1.031 91 S CA 0.882 59.124 58.200 0.069 0.000 0.993 91 S CB -0.321 63.024 63.200 0.241 0.000 0.859 91 S HN 0.130 nan 8.310 nan 0.000 0.453 92 L N 1.281 122.553 121.223 0.082 0.000 2.362 92 L HA 0.119 4.459 4.340 -0.000 0.000 0.219 92 L C 0.946 177.864 176.870 0.080 0.000 1.134 92 L CA 1.264 56.148 54.840 0.072 0.000 0.807 92 L CB -0.632 41.379 42.059 -0.080 0.000 0.927 92 L HN 0.093 nan 8.230 nan 0.000 0.447 93 R N 0.144 120.679 120.500 0.059 0.000 2.522 93 R HA 0.547 4.887 4.340 -0.000 0.000 0.290 93 R C -1.311 175.052 176.300 0.104 0.000 1.216 93 R CA -0.155 55.974 56.100 0.049 0.000 1.250 93 R CB 0.177 30.475 30.300 -0.004 0.000 1.143 93 R HN 0.060 nan 8.270 nan 0.000 0.553 94 L N 1.820 123.219 121.223 0.293 0.000 4.849 94 L HA 0.057 4.397 4.340 -0.000 0.000 0.254 94 L C -1.228 175.816 176.870 0.290 0.000 1.090 94 L CA -0.489 54.523 54.840 0.287 0.000 1.121 94 L CB 1.570 43.725 42.059 0.161 0.000 1.875 94 L HN 0.275 nan 8.230 nan 0.000 0.526 95 E N 3.496 123.930 120.200 0.391 0.000 2.155 95 E HA 0.314 4.664 4.350 -0.000 0.000 0.264 95 E C -0.892 175.855 176.600 0.246 0.000 0.886 95 E CA -0.552 56.020 56.400 0.287 0.000 0.752 95 E CB 1.871 31.745 29.700 0.291 0.000 1.133 95 E HN 0.372 nan 8.360 nan 0.000 0.414 96 Q N 4.191 124.094 119.800 0.172 0.000 2.286 96 Q HA 0.231 4.571 4.340 -0.000 0.000 0.267 96 Q C -1.943 174.097 176.000 0.066 0.000 1.028 96 Q CA -1.585 54.289 55.803 0.118 0.000 0.901 96 Q CB 0.313 29.106 28.738 0.092 0.000 1.183 96 Q HN 0.210 nan 8.270 nan 0.000 0.392 97 P HA -0.002 nan 4.420 nan 0.000 0.271 97 P C -0.646 176.667 177.300 0.022 0.000 1.244 97 P CA -0.271 62.849 63.100 0.033 0.000 0.793 97 P CB 0.667 32.268 31.700 -0.165 0.000 0.984 98 N N 0.234 118.960 118.700 0.044 0.000 2.623 98 N HA 0.214 4.954 4.740 -0.000 0.000 0.256 98 N C -0.627 174.887 175.510 0.007 0.000 1.045 98 N CA -0.394 52.671 53.050 0.025 0.000 0.863 98 N CB 1.428 39.940 38.487 0.042 0.000 1.182 98 N HN 0.157 nan 8.380 nan 0.000 0.523 99 V N 0.057 119.956 119.914 -0.025 0.000 2.572 99 V HA 0.794 4.914 4.120 -0.000 0.000 0.291 99 V C 0.486 176.574 176.094 -0.010 0.000 1.039 99 V CA -0.766 61.505 62.300 -0.048 0.000 1.055 99 V CB 0.584 32.357 31.823 -0.082 0.000 0.969 99 V HN 0.639 nan 8.190 nan 0.000 0.482 100 A N 6.688 129.502 122.820 -0.010 0.000 2.480 100 A HA 0.703 5.023 4.320 -0.000 0.000 0.289 100 A C -0.804 176.792 177.584 0.020 0.000 1.044 100 A CA -0.595 51.462 52.037 0.034 0.000 0.761 100 A CB 1.278 20.306 19.000 0.047 0.000 1.289 100 A HN 1.360 nan 8.150 nan 0.000 0.401 101 I N 0.907 121.506 120.570 0.047 0.000 2.331 101 I HA 0.789 4.959 4.170 -0.000 0.000 0.292 101 I C 0.139 176.171 176.117 -0.142 0.000 0.998 101 I CA -0.600 60.669 61.300 -0.052 0.000 1.267 101 I CB 0.292 38.249 38.000 -0.071 0.000 1.386 101 I HN 0.604 nan 8.210 nan 0.000 0.476 102 S N 4.470 120.065 115.700 -0.176 0.000 2.745 102 S HA 0.987 5.457 4.470 -0.000 0.000 0.306 102 S C -0.154 174.314 174.600 -0.221 0.000 1.137 102 S CA -0.670 57.468 58.200 -0.102 0.000 0.900 102 S CB 1.544 64.748 63.200 0.007 0.000 1.176 102 S HN 1.246 nan 8.310 nan 0.000 0.520 103 L N 0.026 121.214 121.223 -0.058 0.000 2.346 103 L HA 0.985 5.325 4.340 -0.000 0.000 0.276 103 L C 0.669 177.536 176.870 -0.006 0.000 1.006 103 L CA -0.816 53.996 54.840 -0.046 0.000 0.817 103 L CB -0.324 41.789 42.059 0.091 0.000 1.272 103 L HN 1.450 nan 8.230 nan 0.000 0.421 104 S N 1.389 117.075 115.700 -0.024 0.000 2.810 104 S HA 0.461 4.931 4.470 -0.000 0.000 0.329 104 S C 1.189 175.799 174.600 0.015 0.000 1.231 104 S CA 0.613 58.810 58.200 -0.006 0.000 1.042 104 S CB -0.439 62.754 63.200 -0.012 0.000 0.756 104 S HN 2.374 nan 8.310 nan 0.000 0.504 105 R N 2.500 123.012 120.500 0.019 0.000 3.253 105 R HA 0.443 4.783 4.340 -0.000 0.000 0.319 105 R C 1.502 177.817 176.300 0.026 0.000 1.047 105 R CA 1.357 57.473 56.100 0.027 0.000 0.970 105 R CB -2.089 28.226 30.300 0.024 0.000 1.000 105 R HN 2.609 nan 8.270 nan 0.000 0.423 106 T N -3.105 111.468 114.554 0.032 0.000 5.218 106 T HA 0.105 4.455 4.350 -0.000 0.000 0.272 106 T C 0.735 175.451 174.700 0.026 0.000 2.065 106 T CA 2.169 64.287 62.100 0.030 0.000 3.543 106 T CB -2.253 66.630 68.868 0.025 0.000 0.904 106 T HN 1.907 nan 8.240 nan 0.000 1.054 107 E N -0.738 119.477 120.200 0.025 0.000 3.353 107 E HA 0.964 5.314 4.350 -0.000 0.000 0.217 107 E C 1.784 178.397 176.600 0.022 0.000 1.242 107 E CA 1.503 57.916 56.400 0.022 0.000 1.162 107 E CB -0.784 28.928 29.700 0.019 0.000 2.813 107 E HN 2.336 nan 8.360 nan 0.000 0.550 108 A N -1.113 121.715 122.820 0.013 0.000 2.739 108 A HA 0.366 4.686 4.320 -0.000 0.000 0.296 108 A C 0.781 178.373 177.584 0.014 0.000 1.488 108 A CA 1.781 53.822 52.037 0.007 0.000 0.746 108 A CB -2.950 16.060 19.000 0.017 0.000 1.047 108 A HN 2.179 nan 8.150 nan 0.000 0.477 109 L N -1.908 119.328 121.223 0.022 0.000 2.251 109 L HA 0.871 5.211 4.340 -0.000 0.000 0.244 109 L C 0.934 177.835 176.870 0.052 0.000 1.095 109 L CA -0.145 54.713 54.840 0.030 0.000 0.910 109 L CB -0.416 41.659 42.059 0.027 0.000 1.516 109 L HN 1.105 nan 8.230 nan 0.000 0.429 110 N N 1.249 119.985 118.700 0.060 0.000 2.714 110 N HA -0.195 4.545 4.740 -0.000 0.000 0.252 110 N C -0.128 175.492 175.510 0.183 0.000 1.014 110 N CA 1.283 54.385 53.050 0.088 0.000 0.735 110 N CB -1.405 37.118 38.487 0.061 0.000 0.924 110 N HN 1.503 nan 8.380 nan 0.000 0.540 111 H N 0.530 119.614 119.070 0.022 0.000 3.741 111 H HA -0.179 4.377 4.556 -0.000 0.000 0.348 111 H C -0.943 174.460 175.328 0.126 0.000 0.980 111 H CA 1.019 57.095 56.048 0.045 0.000 1.058 111 H CB -1.096 28.692 29.762 0.043 0.000 1.445 111 H HN 0.579 nan 8.280 nan 0.000 0.364 112 H N 2.092 120.975 119.070 -0.311 0.000 3.882 112 H HA -0.138 4.418 4.556 -0.000 0.000 0.371 112 H C 0.010 175.244 175.328 -0.157 0.000 1.035 112 H CA 0.620 56.496 56.048 -0.286 0.000 1.160 112 H CB -0.546 28.997 29.762 -0.364 0.000 1.385 112 H HN 0.716 nan 8.280 nan 0.000 0.379 113 N N 2.285 120.984 118.700 -0.001 0.000 2.219 113 N HA -0.052 4.688 4.740 -0.000 0.000 0.263 113 N C -0.215 175.247 175.510 -0.079 0.000 1.269 113 N CA 1.168 54.197 53.050 -0.035 0.000 0.831 113 N CB 0.528 38.982 38.487 -0.055 0.000 1.059 113 N HN 0.348 nan 8.380 nan 0.000 0.475 114 T N 4.276 118.771 114.554 -0.098 0.000 2.809 114 T HA 0.339 4.689 4.350 -0.000 0.000 0.296 114 T C 0.465 175.047 174.700 -0.195 0.000 1.015 114 T CA -0.543 61.467 62.100 -0.150 0.000 0.954 114 T CB 0.835 69.645 68.868 -0.097 0.000 0.950 114 T HN 0.245 nan 8.240 nan 0.000 0.450 115 L N 3.707 124.734 121.223 -0.326 0.000 2.326 115 L HA 0.582 4.922 4.340 -0.000 0.000 0.278 115 L C -0.404 176.387 176.870 -0.131 0.000 1.092 115 L CA -0.759 53.852 54.840 -0.381 0.000 0.810 115 L CB 1.213 42.818 42.059 -0.756 0.000 1.153 115 L HN 0.333 nan 8.230 nan 0.000 0.439 116 V N 2.650 122.548 119.914 -0.027 0.000 2.444 116 V HA 0.231 4.351 4.120 -0.000 0.000 0.294 116 V C -0.348 175.831 176.094 0.142 0.000 1.022 116 V CA -0.661 61.699 62.300 0.100 0.000 0.850 116 V CB 1.849 33.684 31.823 0.020 0.000 0.992 116 V HN 0.835 nan 8.190 nan 0.000 0.426 117 c N 4.281 122.978 118.600 0.162 0.000 2.295 117 c HA 0.644 5.214 4.570 -0.000 0.000 0.331 117 c C 0.705 174.761 174.090 -0.058 0.000 1.280 117 c CA -0.133 56.157 56.329 -0.064 0.000 1.746 117 c CB 0.275 42.509 42.510 -0.459 0.000 2.328 117 c HN 0.903 nan 8.230 nan 0.000 0.521 118 S N 4.668 120.344 115.700 -0.040 0.000 2.532 118 S HA 0.357 4.827 4.470 -0.000 0.000 0.318 118 S C -0.473 174.127 174.600 -0.001 0.000 1.083 118 S CA -0.455 57.743 58.200 -0.003 0.000 1.131 118 S CB 0.830 64.043 63.200 0.021 0.000 0.973 118 S HN 0.629 nan 8.310 nan 0.000 0.468 119 V N 4.057 123.973 119.914 0.003 0.000 2.334 119 V HA 0.541 4.661 4.120 -0.000 0.000 0.267 119 V C 0.619 176.850 176.094 0.227 0.000 1.040 119 V CA -0.520 61.787 62.300 0.011 0.000 0.866 119 V CB 0.343 32.073 31.823 -0.156 0.000 1.019 119 V HN 0.899 nan 8.190 nan 0.000 0.468 120 T N -0.154 114.534 114.554 0.224 0.000 2.916 120 T HA 0.596 4.946 4.350 -0.000 0.000 0.292 120 T C -0.314 174.526 174.700 0.233 0.000 1.064 120 T CA -0.497 61.752 62.100 0.248 0.000 1.011 120 T CB 1.934 70.869 68.868 0.113 0.000 1.152 120 T HN 0.515 nan 8.240 nan 0.000 0.510 121 D N -0.020 120.432 120.400 0.088 0.000 2.800 121 D HA -0.118 4.522 4.640 -0.000 0.000 0.232 121 D C -0.403 175.954 176.300 0.095 0.000 1.137 121 D CA 1.197 55.219 54.000 0.037 0.000 0.718 121 D CB -1.944 38.888 40.800 0.054 0.000 1.084 121 D HN 0.639 nan 8.370 nan 0.000 0.432 122 F N -1.031 118.936 119.950 0.028 0.000 2.507 122 F HA 0.754 5.281 4.527 -0.000 0.000 0.327 122 F C -0.481 175.458 175.800 0.231 0.000 1.068 122 F CA -1.507 56.468 58.000 -0.042 0.000 0.965 122 F CB 1.382 40.109 39.000 -0.456 0.000 1.192 122 F HN -0.087 nan 8.300 nan 0.000 0.476 123 Y N 2.874 123.368 120.300 0.322 0.000 2.442 123 Y HA 0.614 5.164 4.550 -0.000 0.000 0.330 123 Y C -3.129 173.115 175.900 0.572 0.000 1.100 123 Y CA -2.682 55.658 58.100 0.400 0.000 1.034 123 Y CB 2.471 41.090 38.460 0.265 0.000 1.285 123 Y HN 0.499 nan 8.280 nan 0.000 0.440 124 P HA 0.331 nan 4.420 nan 0.000 0.282 124 P C -0.119 177.306 177.300 0.208 0.000 1.287 124 P CA 0.146 62.898 63.100 -0.581 0.000 0.792 124 P CB 0.969 32.284 31.700 -0.643 0.000 1.163 125 A N -0.656 122.161 122.820 -0.005 0.000 2.067 125 A HA -0.113 4.207 4.320 -0.000 0.000 0.219 125 A C 1.213 178.796 177.584 -0.002 0.000 1.158 125 A CA 0.975 52.868 52.037 -0.240 0.000 0.661 125 A CB -0.951 17.604 19.000 -0.742 0.000 0.801 125 A HN 0.477 nan 8.150 nan 0.000 0.452 126 K N 0.675 121.072 120.400 -0.005 0.000 2.378 126 K HA 0.380 4.699 4.320 -0.000 0.000 0.288 126 K C -1.292 175.327 176.600 0.031 0.000 1.057 126 K CA 0.146 56.418 56.287 -0.025 0.000 0.971 126 K CB -0.084 32.373 32.500 -0.071 0.000 0.975 126 K HN 0.388 nan 8.250 nan 0.000 0.475 127 I N 2.994 123.559 120.570 -0.007 0.000 2.752 127 I HA 0.261 4.431 4.170 -0.000 0.000 0.295 127 I C -1.655 174.408 176.117 -0.090 0.000 1.219 127 I CA -0.717 60.548 61.300 -0.058 0.000 1.030 127 I CB 1.984 39.777 38.000 -0.345 0.000 1.259 127 I HN 0.567 nan 8.210 nan 0.000 0.423 128 K N 6.721 127.078 120.400 -0.072 0.000 2.483 128 K HA 0.625 4.945 4.320 -0.000 0.000 0.256 128 K C -1.917 174.661 176.600 -0.036 0.000 0.961 128 K CA -0.549 55.714 56.287 -0.041 0.000 0.873 128 K CB 1.502 34.004 32.500 0.003 0.000 1.107 128 K HN 0.430 nan 8.250 nan 0.000 0.432 129 V N 5.129 124.997 119.914 -0.075 0.000 2.378 129 V HA 0.495 4.615 4.120 -0.000 0.000 0.288 129 V C -0.359 175.679 176.094 -0.094 0.000 1.016 129 V CA -0.888 61.350 62.300 -0.103 0.000 0.840 129 V CB 1.174 32.886 31.823 -0.185 0.000 0.994 129 V HN 0.721 nan 8.190 nan 0.000 0.431 130 R N 2.801 123.276 120.500 -0.043 0.000 2.670 130 R HA 0.493 4.833 4.340 -0.000 0.000 0.289 130 R C -1.474 174.781 176.300 -0.075 0.000 0.965 130 R CA -0.537 55.507 56.100 -0.094 0.000 0.899 130 R CB 2.430 32.629 30.300 -0.168 0.000 1.173 130 R HN 0.660 nan 8.270 nan 0.000 0.456 131 W N 2.284 123.500 121.300 -0.140 0.000 2.417 131 W HA 0.384 5.044 4.660 -0.000 0.000 0.317 131 W C -0.625 175.782 176.519 -0.187 0.000 1.121 131 W CA -0.320 56.995 57.345 -0.049 0.000 1.208 131 W CB 0.942 30.370 29.460 -0.054 0.000 1.253 131 W HN 0.360 nan 8.180 nan 0.000 0.533 132 F N 2.829 123.087 119.950 0.514 0.000 2.546 132 F HA 0.508 5.035 4.527 -0.000 0.000 0.320 132 F C 0.124 176.121 175.800 0.329 0.000 1.076 132 F CA -1.218 56.970 58.000 0.314 0.000 0.928 132 F CB 1.862 40.998 39.000 0.227 0.000 1.189 132 F HN 0.057 nan 8.300 nan 0.000 0.465 133 R N 2.590 123.338 120.500 0.413 0.000 2.435 133 R HA 0.222 4.562 4.340 -0.000 0.000 0.308 133 R C -0.223 176.165 176.300 0.147 0.000 0.975 133 R CA -0.387 55.863 56.100 0.251 0.000 0.867 133 R CB 0.802 31.236 30.300 0.222 0.000 1.171 133 R HN 0.824 nan 8.270 nan 0.000 0.470 134 N N 2.826 121.555 118.700 0.049 0.000 2.710 134 N HA -0.263 4.477 4.740 -0.000 0.000 0.249 134 N C 0.558 176.105 175.510 0.061 0.000 1.059 134 N CA 2.005 55.066 53.050 0.018 0.000 0.720 134 N CB -0.950 37.523 38.487 -0.023 0.000 0.983 134 N HN 1.073 nan 8.380 nan 0.000 0.544 135 G N -1.453 107.416 108.800 0.115 0.000 2.345 135 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.218 135 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.218 135 G C -0.145 174.914 174.900 0.264 0.000 1.058 135 G CA 0.506 45.658 45.100 0.087 0.000 0.632 135 G HN 0.991 nan 8.290 nan 0.000 0.508 136 Q N 1.312 121.264 119.800 0.254 0.000 2.304 136 Q HA 0.584 4.924 4.340 -0.000 0.000 0.260 136 Q C 0.055 176.248 176.000 0.322 0.000 0.965 136 Q CA 0.008 55.959 55.803 0.246 0.000 0.898 136 Q CB 1.141 29.956 28.738 0.129 0.000 1.196 136 Q HN 0.522 nan 8.270 nan 0.000 0.402 137 E N 2.230 122.520 120.200 0.150 0.000 2.299 137 E HA -0.017 4.333 4.350 -0.000 0.000 0.272 137 E C -0.992 175.487 176.600 -0.201 0.000 1.043 137 E CA -0.327 55.827 56.400 -0.410 0.000 0.895 137 E CB 0.691 30.115 29.700 -0.460 0.000 1.011 137 E HN 0.583 nan 8.360 nan 0.000 0.432 138 E N 2.830 122.919 120.200 -0.185 0.000 2.146 138 E HA 0.133 4.483 4.350 -0.000 0.000 0.282 138 E C -0.067 176.495 176.600 -0.064 0.000 0.989 138 E CA -0.066 56.303 56.400 -0.052 0.000 0.799 138 E CB 1.188 30.903 29.700 0.025 0.000 1.088 138 E HN 0.619 nan 8.360 nan 0.000 0.397 139 T N -0.003 114.520 114.554 -0.052 0.000 2.954 139 T HA 0.227 4.577 4.350 -0.000 0.000 0.252 139 T C 0.465 175.145 174.700 -0.033 0.000 0.983 139 T CA -0.210 61.863 62.100 -0.045 0.000 0.941 139 T CB 0.195 69.032 68.868 -0.052 0.000 1.141 139 T HN 0.166 nan 8.240 nan 0.000 0.500 140 V N 2.049 121.943 119.914 -0.033 0.000 2.607 140 V HA 0.608 4.728 4.120 -0.000 0.000 0.289 140 V C 1.615 177.673 176.094 -0.060 0.000 1.053 140 V CA 0.632 62.909 62.300 -0.037 0.000 0.996 140 V CB 0.481 32.289 31.823 -0.024 0.000 0.995 140 V HN 0.826 nan 8.190 nan 0.000 0.476 141 G N 3.709 112.462 108.800 -0.078 0.000 2.184 141 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.264 141 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.264 141 G C 0.073 174.903 174.900 -0.115 0.000 0.975 141 G CA 0.158 45.181 45.100 -0.128 0.000 0.642 141 G HN 0.750 nan 8.290 nan 0.000 0.536 142 V N 0.721 120.598 119.914 -0.062 0.000 2.509 142 V HA 0.727 4.847 4.120 -0.000 0.000 0.284 142 V C 0.419 176.513 176.094 0.001 0.000 1.047 142 V CA 0.025 62.320 62.300 -0.008 0.000 0.952 142 V CB 1.770 33.621 31.823 0.047 0.000 0.988 142 V HN 0.351 nan 8.190 nan 0.000 0.469 143 S N 2.366 118.081 115.700 0.026 0.000 2.619 143 S HA 0.481 4.951 4.470 -0.000 0.000 0.280 143 S C -0.592 174.028 174.600 0.034 0.000 1.150 143 S CA -0.421 57.788 58.200 0.015 0.000 0.978 143 S CB 1.839 65.036 63.200 -0.006 0.000 1.041 143 S HN 0.763 nan 8.310 nan 0.000 0.485 144 S N 2.294 118.007 115.700 0.021 0.000 2.501 144 S HA 0.715 5.185 4.470 -0.000 0.000 0.301 144 S C 0.416 175.025 174.600 0.014 0.000 1.096 144 S CA -0.520 57.691 58.200 0.019 0.000 1.063 144 S CB 0.881 64.084 63.200 0.005 0.000 1.042 144 S HN 0.826 nan 8.310 nan 0.000 0.494 145 T N 2.002 116.568 114.554 0.020 0.000 2.754 145 T HA 0.413 4.763 4.350 -0.000 0.000 0.286 145 T C 0.332 175.043 174.700 0.019 0.000 0.997 145 T CA -0.312 61.800 62.100 0.021 0.000 0.982 145 T CB 0.443 69.329 68.868 0.030 0.000 1.027 145 T HN 0.575 nan 8.240 nan 0.000 0.529 146 Q N -0.476 119.335 119.800 0.019 0.000 2.308 146 Q HA 0.472 4.812 4.340 -0.000 0.000 0.207 146 Q C -0.370 175.646 176.000 0.028 0.000 1.035 146 Q CA -0.559 55.253 55.803 0.014 0.000 1.008 146 Q CB 0.326 29.072 28.738 0.012 0.000 1.168 146 Q HN 0.713 nan 8.270 nan 0.000 0.565 147 L N 1.713 122.945 121.223 0.015 0.000 2.416 147 L HA 0.219 4.559 4.340 -0.000 0.000 0.272 147 L C -0.444 176.477 176.870 0.084 0.000 1.161 147 L CA 0.060 54.916 54.840 0.025 0.000 0.845 147 L CB 0.377 42.379 42.059 -0.094 0.000 1.119 147 L HN 0.603 nan 8.230 nan 0.000 0.464 148 I N 4.722 125.373 120.570 0.134 0.000 2.354 148 I HA 0.283 4.453 4.170 -0.000 0.000 0.286 148 I C 0.114 176.349 176.117 0.197 0.000 1.007 148 I CA -0.447 60.928 61.300 0.125 0.000 1.167 148 I CB 1.374 39.419 38.000 0.075 0.000 1.320 148 I HN 0.527 nan 8.210 nan 0.000 0.458 149 R N 5.526 126.122 120.500 0.160 0.000 2.210 149 R HA 0.218 4.558 4.340 -0.000 0.000 0.338 149 R C 0.699 176.918 176.300 -0.136 0.000 1.062 149 R CA -0.317 55.775 56.100 -0.012 0.000 0.902 149 R CB 0.452 30.749 30.300 -0.006 0.000 1.050 149 R HN 0.558 nan 8.270 nan 0.000 0.461 150 N N 2.959 121.529 118.700 -0.216 0.000 2.244 150 N HA -0.079 4.661 4.740 -0.000 0.000 0.183 150 N C 1.125 176.543 175.510 -0.153 0.000 1.016 150 N CA 1.527 54.485 53.050 -0.154 0.000 0.866 150 N CB 0.110 38.508 38.487 -0.149 0.000 0.980 150 N HN 0.904 nan 8.380 nan 0.000 0.430 151 G N 0.679 109.340 108.800 -0.231 0.000 2.201 151 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.212 151 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.212 151 G C -0.239 174.580 174.900 -0.136 0.000 0.994 151 G CA 0.410 45.396 45.100 -0.189 0.000 0.644 151 G HN 0.514 nan 8.290 nan 0.000 0.508 152 D N -1.754 118.584 120.400 -0.105 0.000 2.559 152 D HA 0.397 5.037 4.640 -0.000 0.000 0.234 152 D C 0.680 177.067 176.300 0.146 0.000 1.226 152 D CA -0.873 53.151 54.000 0.040 0.000 0.830 152 D CB -0.433 40.371 40.800 0.006 0.000 1.028 152 D HN 0.559 nan 8.370 nan 0.000 0.492 153 W N 0.397 121.531 121.300 -0.277 0.000 3.382 153 W HA -0.225 4.435 4.660 0.000 0.000 0.323 153 W C -0.226 176.107 176.519 -0.310 0.000 1.237 153 W CA 0.747 57.883 57.345 -0.347 0.000 0.652 153 W CB -2.554 26.683 29.460 -0.373 0.000 2.310 153 W HN 0.273 nan 8.180 nan 0.000 1.304 154 T N -2.801 111.594 114.554 -0.265 0.000 2.912 154 T HA 0.807 5.157 4.350 -0.000 0.000 0.299 154 T C -0.496 173.888 174.700 -0.527 0.000 1.052 154 T CA -0.845 61.097 62.100 -0.262 0.000 0.996 154 T CB 2.176 70.970 68.868 -0.124 0.000 1.070 154 T HN -0.051 nan 8.240 nan 0.000 0.465 155 F N 0.747 120.387 119.950 -0.517 0.000 2.631 155 F HA 0.803 5.330 4.527 -0.000 0.000 0.350 155 F C 0.352 175.684 175.800 -0.781 0.000 1.080 155 F CA -0.791 56.818 58.000 -0.651 0.000 1.026 155 F CB 1.890 40.385 39.000 -0.842 0.000 1.347 155 F HN 0.937 nan 8.300 nan 0.000 0.501 156 Q N -0.285 119.424 119.800 -0.151 0.000 2.575 156 Q HA 0.774 5.114 4.340 -0.000 0.000 0.290 156 Q C -2.376 173.802 176.000 0.297 0.000 0.963 156 Q CA -1.015 54.882 55.803 0.158 0.000 0.783 156 Q CB 2.731 31.522 28.738 0.088 0.000 1.467 156 Q HN 0.594 nan 8.270 nan 0.000 0.402 157 V N 1.559 121.659 119.914 0.311 0.000 2.924 157 V HA 0.502 4.622 4.120 -0.000 0.000 0.300 157 V C -2.116 174.029 176.094 0.085 0.000 1.227 157 V CA -0.685 61.720 62.300 0.175 0.000 0.954 157 V CB 2.259 34.184 31.823 0.169 0.000 1.055 157 V HN 0.737 nan 8.190 nan 0.000 0.429 158 L N 6.492 127.747 121.223 0.054 0.000 2.341 158 L HA 0.711 5.051 4.340 -0.000 0.000 0.278 158 L C -0.282 176.606 176.870 0.030 0.000 1.005 158 L CA -0.688 54.172 54.840 0.033 0.000 0.818 158 L CB 1.598 43.680 42.059 0.039 0.000 1.259 158 L HN 0.438 nan 8.230 nan 0.000 0.418 159 V N 3.906 123.838 119.914 0.030 0.000 2.378 159 V HA 0.519 4.639 4.120 -0.000 0.000 0.288 159 V C 0.210 176.450 176.094 0.242 0.000 1.016 159 V CA -0.591 61.758 62.300 0.083 0.000 0.840 159 V CB 1.486 33.302 31.823 -0.011 0.000 0.994 159 V HN 0.650 nan 8.190 nan 0.000 0.431 160 M N 5.355 125.057 119.600 0.170 0.000 2.359 160 M HA 0.685 5.165 4.480 -0.000 0.000 0.322 160 M C -0.729 175.595 176.300 0.040 0.000 1.166 160 M CA -0.678 54.690 55.300 0.113 0.000 1.067 160 M CB 1.298 33.906 32.600 0.014 0.000 1.523 160 M HN 0.545 nan 8.290 nan 0.000 0.467 161 L N 1.252 122.361 121.223 -0.189 0.000 2.528 161 L HA 0.443 4.783 4.340 -0.000 0.000 0.267 161 L C -1.348 175.302 176.870 -0.368 0.000 0.961 161 L CA -0.093 54.506 54.840 -0.401 0.000 0.866 161 L CB 1.653 43.133 42.059 -0.966 0.000 1.248 161 L HN 0.744 nan 8.230 nan 0.000 0.404 162 E N 6.398 126.425 120.200 -0.288 0.000 2.089 162 E HA 0.467 4.817 4.350 -0.000 0.000 0.284 162 E C -0.657 175.844 176.600 -0.165 0.000 1.023 162 E CA -0.293 55.948 56.400 -0.264 0.000 0.819 162 E CB 1.046 30.509 29.700 -0.395 0.000 1.076 162 E HN 0.704 nan 8.360 nan 0.000 0.396 163 M N 0.326 119.914 119.600 -0.020 0.000 2.508 163 M HA 0.541 5.021 4.480 -0.000 0.000 0.327 163 M C -0.517 175.799 176.300 0.027 0.000 1.160 163 M CA -0.768 54.542 55.300 0.017 0.000 0.980 163 M CB 1.790 34.220 32.600 -0.284 0.000 1.693 163 M HN 0.085 nan 8.290 nan 0.000 0.452 164 T N 0.059 114.558 114.554 -0.092 0.000 3.226 164 T HA 0.526 4.876 4.350 -0.000 0.000 0.378 164 T C -2.534 172.127 174.700 -0.064 0.000 1.380 164 T CA -1.065 60.858 62.100 -0.295 0.000 1.396 164 T CB -0.461 68.082 68.868 -0.542 0.000 1.044 164 T HN 0.609 nan 8.240 nan 0.000 0.586 165 P HA 0.352 nan 4.420 nan 0.000 0.272 165 P C -0.693 176.704 177.300 0.161 0.000 1.230 165 P CA -0.301 62.889 63.100 0.151 0.000 0.788 165 P CB 0.452 32.271 31.700 0.200 0.000 0.949 166 H N -0.428 118.690 119.070 0.080 0.000 3.225 166 H HA 0.458 5.014 4.556 -0.000 0.000 0.338 166 H C -0.184 175.153 175.328 0.015 0.000 1.433 166 H CA 0.456 56.526 56.048 0.036 0.000 1.648 166 H CB -0.328 29.444 29.762 0.017 0.000 2.064 166 H HN 0.728 nan 8.280 nan 0.000 0.587 167 Q N 0.651 120.641 119.800 0.316 0.000 0.888 167 Q HA -0.099 4.240 4.340 -0.000 0.000 0.239 167 Q C 0.559 176.562 176.000 0.007 0.000 1.086 167 Q CA 0.193 56.039 55.803 0.073 0.000 0.768 167 Q CB -1.725 nan 28.738 nan 0.000 3.987 167 Q HN 0.940 nan 8.270 nan 0.000 0.315 168 G N 0.682 109.449 108.800 -0.055 0.000 3.379 168 G HA2 0.415 4.375 3.960 -0.000 0.000 0.253 168 G HA3 0.415 4.375 3.960 -0.000 0.000 0.253 168 G C 0.306 175.151 174.900 -0.093 0.000 1.262 168 G CA 0.902 45.969 45.100 -0.055 0.000 0.959 168 G HN 0.618 nan 8.290 nan 0.000 0.524 169 E N 0.175 120.299 120.200 -0.128 0.000 2.437 169 E HA 0.248 4.597 4.350 -0.000 0.000 0.263 169 E C 0.106 176.485 176.600 -0.368 0.000 1.030 169 E CA 0.089 56.328 56.400 -0.267 0.000 0.934 169 E CB 1.190 30.678 29.700 -0.353 0.000 0.943 169 E HN 0.017 nan 8.360 nan 0.000 0.444 170 V N 4.038 123.726 119.914 -0.376 0.000 2.628 170 V HA 0.356 4.476 4.120 -0.000 0.000 0.306 170 V C -0.984 174.924 176.094 -0.310 0.000 1.045 170 V CA -0.841 61.323 62.300 -0.226 0.000 0.905 170 V CB 1.259 33.056 31.823 -0.043 0.000 0.997 170 V HN 0.486 nan 8.190 nan 0.000 0.436 171 Y N 0.975 121.442 120.300 0.279 0.000 2.376 171 Y HA 0.549 5.099 4.550 -0.000 0.000 0.326 171 Y C 0.481 176.690 175.900 0.515 0.000 0.970 171 Y CA -0.691 57.615 58.100 0.344 0.000 1.248 171 Y CB 1.953 40.525 38.460 0.187 0.000 1.117 171 Y HN 0.570 nan 8.280 nan 0.000 0.476 172 T N 2.810 117.746 114.554 0.637 0.000 2.758 172 T HA 0.173 4.522 4.350 -0.000 0.000 0.285 172 T C -0.603 174.367 174.700 0.450 0.000 0.981 172 T CA -0.377 61.997 62.100 0.456 0.000 0.965 172 T CB 0.528 69.549 68.868 0.255 0.000 0.927 172 T HN 0.734 nan 8.240 nan 0.000 0.448 173 c N 6.074 124.723 118.600 0.081 0.000 2.192 173 c HA 0.369 4.939 4.570 -0.000 0.000 0.337 173 c C 0.511 174.547 174.090 -0.091 0.000 1.103 173 c CA -0.631 55.478 56.329 -0.366 0.000 1.581 173 c CB -2.122 39.938 42.510 -0.750 0.000 2.070 173 c HN 0.995 nan 8.230 nan 0.000 0.485 174 H N 3.324 122.407 119.070 0.022 0.000 2.722 174 H HA 0.563 5.119 4.556 -0.000 0.000 0.328 174 H C -0.478 174.823 175.328 -0.045 0.000 1.067 174 H CA 0.377 56.464 56.048 0.065 0.000 1.447 174 H CB 0.749 30.712 29.762 0.334 0.000 1.469 174 H HN 0.515 nan 8.280 nan 0.000 0.544 175 V N 5.253 125.038 119.914 -0.214 0.000 2.789 175 V HA 0.259 4.379 4.120 -0.000 0.000 0.311 175 V C -0.608 175.407 176.094 -0.132 0.000 1.073 175 V CA -0.778 61.437 62.300 -0.141 0.000 0.921 175 V CB 2.067 33.774 31.823 -0.193 0.000 1.009 175 V HN 0.861 nan 8.190 nan 0.000 0.426 176 E N 3.047 123.227 120.200 -0.032 0.000 2.316 176 E HA 0.369 4.719 4.350 -0.000 0.000 0.254 176 E C -1.417 175.195 176.600 0.020 0.000 0.902 176 E CA -0.441 55.964 56.400 0.008 0.000 0.801 176 E CB 1.451 31.201 29.700 0.085 0.000 1.270 176 E HN 0.731 nan 8.360 nan 0.000 0.414 177 H N 3.899 122.911 119.070 -0.098 0.000 2.538 177 H HA 0.238 4.794 4.556 -0.000 0.000 0.353 177 H C -1.815 173.491 175.328 -0.037 0.000 1.109 177 H CA -2.445 53.551 56.048 -0.088 0.000 1.192 177 H CB 2.149 31.849 29.762 -0.104 0.000 1.555 177 H HN 0.274 nan 8.280 nan 0.000 0.518 178 P HA -0.216 nan 4.420 nan 0.000 0.217 178 P C 1.362 178.558 177.300 -0.173 0.000 1.148 178 P CA 1.555 64.464 63.100 -0.317 0.000 0.834 178 P CB 0.150 31.626 31.700 -0.374 0.000 0.783 179 S N -1.903 113.722 115.700 -0.124 0.000 2.481 179 S HA -0.040 4.430 4.470 -0.000 0.000 0.231 179 S C 0.862 175.513 174.600 0.085 0.000 0.996 179 S CA 0.220 58.476 58.200 0.094 0.000 0.942 179 S CB -0.895 62.493 63.200 0.313 0.000 0.768 179 S HN -0.082 nan 8.310 nan 0.000 0.520 180 L N 1.499 122.764 121.223 0.070 0.000 2.357 180 L HA 0.549 4.889 4.340 -0.000 0.000 0.273 180 L C 1.227 178.103 176.870 0.011 0.000 1.080 180 L CA -0.151 54.714 54.840 0.041 0.000 0.803 180 L CB 1.147 43.226 42.059 0.034 0.000 1.174 180 L HN -0.049 nan 8.230 nan 0.000 0.443 181 K N 0.248 120.652 120.400 0.007 0.000 2.005 181 K HA 0.176 4.496 4.320 -0.000 0.000 0.206 181 K C 0.016 176.613 176.600 -0.004 0.000 1.044 181 K CA 0.953 57.240 56.287 0.001 0.000 0.942 181 K CB 0.199 32.700 32.500 0.001 0.000 0.727 181 K HN 0.630 nan 8.250 nan 0.000 0.439 182 S N 1.075 116.769 115.700 -0.010 0.000 2.526 182 S HA 0.436 4.906 4.470 -0.000 0.000 0.293 182 S C -2.782 171.792 174.600 -0.044 0.000 1.092 182 S CA -1.438 56.752 58.200 -0.016 0.000 0.980 182 S CB 1.717 64.908 63.200 -0.015 0.000 1.048 182 S HN 0.073 nan 8.310 nan 0.000 0.483 183 P HA -0.019 nan 4.420 nan 0.000 0.257 183 P C -0.438 176.725 177.300 -0.229 0.000 1.153 183 P CA -0.119 62.868 63.100 -0.189 0.000 0.762 183 P CB -0.069 31.450 31.700 -0.301 0.000 0.743 184 I N 3.197 123.646 120.570 -0.201 0.000 2.720 184 I HA 0.389 4.559 4.170 -0.000 0.000 0.287 184 I C 0.212 176.197 176.117 -0.221 0.000 1.090 184 I CA 0.444 61.651 61.300 -0.156 0.000 1.384 184 I CB 1.169 39.109 38.000 -0.100 0.000 1.420 184 I HN 0.377 nan 8.210 nan 0.000 0.575 185 T N 5.895 120.363 114.554 -0.144 0.000 2.956 185 T HA 0.662 5.012 4.350 -0.000 0.000 0.312 185 T C -1.479 173.200 174.700 -0.035 0.000 1.151 185 T CA -0.515 61.517 62.100 -0.114 0.000 1.024 185 T CB 0.802 69.609 68.868 -0.102 0.000 1.140 185 T HN 0.385 nan 8.240 nan 0.000 0.473 186 V N 3.709 123.622 119.914 -0.003 0.000 2.715 186 V HA 0.699 4.819 4.120 -0.000 0.000 0.310 186 V C -0.371 175.818 176.094 0.157 0.000 1.054 186 V CA -0.767 61.573 62.300 0.066 0.000 0.928 186 V CB 1.981 33.840 31.823 0.059 0.000 1.007 186 V HN 0.937 nan 8.190 nan 0.000 0.437 187 E N 2.433 122.754 120.200 0.203 0.000 2.244 187 E HA 0.626 4.976 4.350 -0.000 0.000 0.266 187 E C -1.185 175.670 176.600 0.425 0.000 0.914 187 E CA -0.332 56.233 56.400 0.274 0.000 0.794 187 E CB 2.395 32.193 29.700 0.164 0.000 1.210 187 E HN 0.639 nan 8.360 nan 0.000 0.414 324 S N 4.931 120.686 115.700 0.090 0.000 2.448 324 S HA 0.467 4.937 4.470 -0.000 0.000 0.279 324 S C -0.359 174.320 174.600 0.132 0.000 1.195 324 S CA -0.115 58.137 58.200 0.086 0.000 1.051 324 S CB 0.901 64.125 63.200 0.040 0.000 0.948 324 S HN 0.525 nan 8.310 nan 0.000 0.493 325 Q N 2.902 122.822 119.800 0.199 0.000 2.230 325 Q HA 0.727 5.067 4.340 -0.000 0.000 0.248 325 Q C -0.104 175.974 176.000 0.131 0.000 0.915 325 Q CA -0.146 55.758 55.803 0.169 0.000 0.900 325 Q CB 1.681 30.545 28.738 0.211 0.000 1.229 325 Q HN 0.926 nan 8.270 nan 0.000 0.439 326 A N 1.994 124.880 122.820 0.111 0.000 2.261 326 A HA 0.730 5.050 4.320 -0.000 0.000 0.323 326 A C -1.078 176.582 177.584 0.126 0.000 1.107 326 A CA -0.631 51.473 52.037 0.111 0.000 0.883 326 A CB 1.111 20.170 19.000 0.099 0.000 1.251 326 A HN 0.532 nan 8.150 nan 0.000 0.502 327 V N 1.140 121.147 119.914 0.154 0.000 2.370 327 V HA 0.213 4.333 4.120 -0.000 0.000 0.283 327 V C -0.207 176.005 176.094 0.198 0.000 1.023 327 V CA -0.281 62.133 62.300 0.190 0.000 0.857 327 V CB 0.850 32.805 31.823 0.220 0.000 0.985 327 V HN 0.918 nan 8.190 nan 0.000 0.443 328 H N 3.745 122.819 119.070 0.007 0.000 2.848 328 H HA 0.499 5.055 4.556 -0.000 0.000 0.317 328 H C 0.406 175.508 175.328 -0.378 0.000 1.046 328 H CA 0.470 56.438 56.048 -0.132 0.000 1.470 328 H CB 0.942 30.642 29.762 -0.102 0.000 1.483 328 H HN 0.854 nan 8.280 nan 0.000 0.548 329 A N 4.429 126.676 122.820 -0.954 0.000 2.320 329 A HA 0.591 4.911 4.320 -0.000 0.000 0.287 329 A C 0.229 177.470 177.584 -0.572 0.000 1.181 329 A CA -0.125 51.179 52.037 -1.222 0.000 0.831 329 A CB -0.051 18.141 19.000 -1.348 0.000 1.102 329 A HN 0.933 nan 8.150 nan 0.000 0.513 330 A N 2.269 124.849 122.820 -0.400 0.000 2.327 330 A HA 0.511 4.831 4.320 -0.000 0.000 0.255 330 A C -0.093 177.356 177.584 -0.226 0.000 1.099 330 A CA -0.078 51.674 52.037 -0.475 0.000 0.801 330 A CB -0.065 18.056 19.000 -1.465 0.000 1.062 330 A HN 0.934 nan 8.150 nan 0.000 0.496 331 H N -0.723 118.342 119.070 -0.007 0.000 2.459 331 H HA 0.551 5.107 4.556 -0.000 0.000 0.332 331 H C 0.598 176.274 175.328 0.581 0.000 1.094 331 H CA 0.648 56.840 56.048 0.239 0.000 1.224 331 H CB 1.562 31.425 29.762 0.168 0.000 1.449 331 H HN 0.928 nan 8.280 nan 0.000 0.484 332 A N 2.815 125.961 122.820 0.542 0.000 2.327 332 A HA 0.158 4.478 4.320 -0.000 0.000 0.255 332 A C 0.220 177.974 177.584 0.284 0.000 1.099 332 A CA -0.511 51.761 52.037 0.391 0.000 0.801 332 A CB 0.239 19.325 19.000 0.143 0.000 1.062 332 A HN 0.817 nan 8.150 nan 0.000 0.496 333 E N 0.232 120.408 120.200 -0.041 0.000 2.313 333 E HA 0.421 4.771 4.350 -0.000 0.000 0.276 333 E C -0.441 176.054 176.600 -0.174 0.000 1.031 333 E CA -0.299 55.909 56.400 -0.319 0.000 0.857 333 E CB 0.462 29.550 29.700 -1.020 0.000 1.040 333 E HN 0.489 nan 8.360 nan 0.000 0.408 334 I N 0.000 120.506 120.570 -0.107 0.000 2.984 334 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 334 I CA 0.000 61.253 61.300 -0.078 0.000 1.566 334 I CB 0.000 37.979 38.000 -0.035 0.000 1.214 334 I HN 0.000 nan 8.210 nan 0.000 0.494