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 3iis_1_M DATA FIRST_RESID 0 DATA SEQUENCE ADEIGDAAKK LGDASYAFAK EVDWNNGIFL QAPGKLQPLE ALKAIDKMIV DATA SEQUENCE MGAAADPKLL KAAAEAHHKA IGSVSGPNGV TSRADWDSVN AALGRVIASV DATA SEQUENCE PENMVMDVYD SVSKITDPKV PAYMKSLVNG ADAEKAYEGF LAFKDVVKKS DATA SEQUENCE Q 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.579 177.584 -0.008 0.000 1.274 0 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 0 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 1 D N -0.239 120.156 120.400 -0.008 0.000 2.664 1 D HA 0.496 5.169 4.640 0.055 0.000 0.292 1 D C 0.209 176.499 176.300 -0.017 0.000 1.214 1 D CA -0.427 53.564 54.000 -0.015 0.000 0.932 1 D CB 0.311 41.100 40.800 -0.019 0.000 1.420 1 D HN 0.147 nan 8.370 nan 0.000 0.471 2 E N -0.114 120.067 120.200 -0.031 0.000 2.152 2 E HA 0.038 4.421 4.350 0.055 0.000 0.192 2 E C 1.905 178.477 176.600 -0.046 0.000 0.983 2 E CA 0.514 56.890 56.400 -0.039 0.000 0.818 2 E CB -0.131 29.534 29.700 -0.058 0.000 0.758 2 E HN 0.527 nan 8.360 nan 0.000 0.467 3 I N 0.641 121.174 120.570 -0.062 0.000 2.286 3 I HA -0.195 4.008 4.170 0.055 0.000 0.248 3 I C 2.377 178.540 176.117 0.076 0.000 1.115 3 I CA 1.290 62.555 61.300 -0.059 0.000 1.392 3 I CB -0.398 37.550 38.000 -0.086 0.000 1.065 3 I HN 0.112 nan 8.210 nan 0.000 0.418 4 G N 0.294 109.121 108.800 0.046 0.000 2.402 4 G HA2 -0.229 3.764 3.960 0.055 0.000 0.216 4 G HA3 -0.229 3.764 3.960 0.055 0.000 0.216 4 G C 1.245 176.180 174.900 0.058 0.000 1.162 4 G CA 0.801 45.934 45.100 0.055 0.000 0.777 4 G HN 0.270 nan 8.290 nan 0.000 0.539 5 D N 1.050 121.473 120.400 0.038 0.000 2.144 5 D HA -0.032 4.641 4.640 0.055 0.000 0.199 5 D C 2.769 179.110 176.300 0.069 0.000 0.984 5 D CA 1.230 55.252 54.000 0.036 0.000 0.834 5 D CB -0.398 40.411 40.800 0.015 0.000 0.955 5 D HN 0.314 nan 8.370 nan 0.000 0.465 6 A N 0.771 123.651 122.820 0.099 0.000 1.969 6 A HA 0.063 4.416 4.320 0.055 0.000 0.218 6 A C 2.267 180.044 177.584 0.322 0.000 1.169 6 A CA 1.713 53.860 52.037 0.183 0.000 0.635 6 A CB -0.499 18.570 19.000 0.114 0.000 0.810 6 A HN 0.216 nan 8.150 nan 0.000 0.445 7 A N 0.019 123.024 122.820 0.309 0.000 1.972 7 A HA -0.149 4.204 4.320 0.055 0.000 0.219 7 A C 2.099 179.691 177.584 0.013 0.000 1.169 7 A CA 1.878 53.965 52.037 0.082 0.000 0.635 7 A CB -0.406 18.622 19.000 0.048 0.000 0.810 7 A HN 0.556 nan 8.150 nan 0.000 0.446 8 K N 0.112 120.540 120.400 0.048 0.000 2.057 8 K HA -0.162 4.191 4.320 0.055 0.000 0.207 8 K C 1.899 178.531 176.600 0.054 0.000 1.049 8 K CA 1.673 57.982 56.287 0.037 0.000 0.931 8 K CB -0.173 32.344 32.500 0.028 0.000 0.714 8 K HN 0.463 nan 8.250 nan 0.000 0.440 9 K N 0.525 120.965 120.400 0.067 0.000 2.097 9 K HA -0.142 4.211 4.320 0.055 0.000 0.205 9 K C 2.104 178.753 176.600 0.082 0.000 1.050 9 K CA 1.029 57.359 56.287 0.071 0.000 0.938 9 K CB -0.186 32.355 32.500 0.070 0.000 0.718 9 K HN 0.104 nan 8.250 nan 0.000 0.442 10 L N 1.091 122.357 121.223 0.072 0.000 2.046 10 L HA -0.065 4.307 4.340 0.055 0.000 0.208 10 L C 2.098 179.051 176.870 0.138 0.000 1.077 10 L CA 1.984 56.850 54.840 0.044 0.000 0.747 10 L CB -0.970 40.973 42.059 -0.195 0.000 0.896 10 L HN 0.172 nan 8.230 nan 0.000 0.432 11 G N -1.144 107.747 108.800 0.152 0.000 2.418 11 G HA2 -0.267 3.726 3.960 0.055 0.000 0.217 11 G HA3 -0.267 3.726 3.960 0.055 0.000 0.217 11 G C 1.256 176.292 174.900 0.226 0.000 1.158 11 G CA 0.815 46.093 45.100 0.297 0.000 0.771 11 G HN 0.432 nan 8.290 nan 0.000 0.545 12 D N 0.999 121.482 120.400 0.138 0.000 2.149 12 D HA -0.053 4.620 4.640 0.055 0.000 0.198 12 D C 2.700 179.078 176.300 0.129 0.000 0.990 12 D CA 1.299 55.366 54.000 0.112 0.000 0.839 12 D CB -0.304 40.541 40.800 0.076 0.000 0.948 12 D HN 0.347 nan 8.370 nan 0.000 0.460 13 A N 0.095 122.998 122.820 0.138 0.000 2.072 13 A HA 0.001 4.354 4.320 0.055 0.000 0.216 13 A C 2.091 179.777 177.584 0.170 0.000 1.156 13 A CA 1.518 53.633 52.037 0.130 0.000 0.701 13 A CB 0.058 19.124 19.000 0.109 0.000 0.816 13 A HN 0.276 nan 8.150 nan 0.000 0.458 14 S N -3.358 112.494 115.700 0.254 0.000 2.604 14 S HA 0.084 4.587 4.470 0.055 0.000 0.235 14 S C 1.494 176.258 174.600 0.273 0.000 1.043 14 S CA 0.240 58.644 58.200 0.340 0.000 0.997 14 S CB -0.652 62.860 63.200 0.519 0.000 0.956 14 S HN 0.374 nan 8.310 nan 0.000 0.535 15 Y N 3.071 123.373 120.300 0.002 0.000 2.293 15 Y HA 0.170 4.752 4.550 0.054 0.000 0.291 15 Y C 2.493 178.270 175.900 -0.205 0.000 1.137 15 Y CA 0.744 58.654 58.100 -0.317 0.000 1.202 15 Y CB -0.708 37.609 38.460 -0.238 0.000 0.990 15 Y HN 0.401 nan 8.280 nan 0.000 0.537 16 A N -0.126 122.649 122.820 -0.074 0.000 1.902 16 A HA -0.238 4.115 4.320 0.055 0.000 0.217 16 A C 2.174 179.682 177.584 -0.128 0.000 1.181 16 A CA 1.657 53.624 52.037 -0.117 0.000 0.623 16 A CB -1.537 17.465 19.000 0.004 0.000 0.818 16 A HN 0.617 nan 8.150 nan 0.000 0.443 17 F N 1.188 121.043 119.950 -0.159 0.000 2.095 17 F HA -0.091 4.468 4.527 0.053 0.000 0.298 17 F C 2.436 178.108 175.800 -0.213 0.000 1.104 17 F CA 1.428 59.348 58.000 -0.133 0.000 1.232 17 F CB -0.531 38.453 39.000 -0.027 0.000 0.987 17 F HN 0.234 nan 8.300 nan 0.000 0.475 18 A N 0.469 122.996 122.820 -0.488 0.000 1.972 18 A HA -0.209 4.144 4.320 0.055 0.000 0.219 18 A C 2.208 179.519 177.584 -0.455 0.000 1.169 18 A CA 1.833 53.484 52.037 -0.643 0.000 0.635 18 A CB -0.735 17.379 19.000 -1.477 0.000 0.810 18 A HN 0.530 nan 8.150 nan 0.000 0.446 19 K N -0.405 119.620 120.400 -0.625 0.000 2.211 19 K HA -0.121 4.232 4.320 0.055 0.000 0.203 19 K C 1.620 178.048 176.600 -0.288 0.000 1.050 19 K CA 1.471 57.494 56.287 -0.441 0.000 0.945 19 K CB -0.088 32.122 32.500 -0.483 0.000 0.732 19 K HN 0.634 nan 8.250 nan 0.000 0.451 20 E N 0.434 120.425 120.200 -0.349 0.000 2.318 20 E HA -0.002 4.381 4.350 0.055 0.000 0.193 20 E C -0.039 176.321 176.600 -0.399 0.000 0.998 20 E CA -0.012 56.204 56.400 -0.307 0.000 0.859 20 E CB 0.456 30.003 29.700 -0.255 0.000 0.812 20 E HN -0.065 nan 8.360 nan 0.000 0.492 21 V N 2.577 122.117 119.914 -0.623 0.000 2.637 21 V HA -0.038 4.115 4.120 0.055 0.000 0.296 21 V C 0.085 175.749 176.094 -0.716 0.000 1.046 21 V CA -0.073 61.716 62.300 -0.851 0.000 1.066 21 V CB 0.936 31.833 31.823 -1.543 0.000 0.968 21 V HN 0.089 nan 8.190 nan 0.000 0.483 22 D N 3.996 124.129 120.400 -0.446 0.000 2.453 22 D HA 0.133 4.806 4.640 0.055 0.000 0.223 22 D C 0.518 176.770 176.300 -0.081 0.000 1.183 22 D CA -0.324 53.555 54.000 -0.202 0.000 0.933 22 D CB 0.314 41.052 40.800 -0.103 0.000 1.038 22 D HN 0.521 nan 8.370 nan 0.000 0.513 23 W N 2.197 123.545 121.300 0.081 0.000 2.611 23 W HA -0.002 4.683 4.660 0.041 0.000 0.251 23 W C 1.410 178.050 176.519 0.201 0.000 1.265 23 W CA -0.196 57.217 57.345 0.113 0.000 1.295 23 W CB -0.035 29.424 29.460 -0.002 0.000 1.129 23 W HN 0.354 nan 8.180 nan 0.000 0.630 24 N N 0.415 119.297 118.700 0.303 0.000 2.336 24 N HA -0.051 4.722 4.740 0.055 0.000 0.189 24 N C 0.141 175.737 175.510 0.143 0.000 1.113 24 N CA 0.281 53.456 53.050 0.209 0.000 0.858 24 N CB -0.370 38.197 38.487 0.133 0.000 0.970 24 N HN 0.062 nan 8.380 nan 0.000 0.471 25 N N 0.927 119.701 118.700 0.124 0.000 2.483 25 N HA 0.001 4.774 4.740 0.055 0.000 0.264 25 N C 1.226 176.677 175.510 -0.099 0.000 1.197 25 N CA 0.226 53.230 53.050 -0.076 0.000 0.927 25 N CB 0.948 39.265 38.487 -0.283 0.000 1.065 25 N HN 0.127 nan 8.380 nan 0.000 0.461 26 G N 3.562 112.307 108.800 -0.091 0.000 2.679 26 G HA2 -0.137 3.856 3.960 0.055 0.000 0.212 26 G HA3 -0.137 3.856 3.960 0.055 0.000 0.212 26 G C 1.473 176.298 174.900 -0.126 0.000 1.137 26 G CA -0.053 45.017 45.100 -0.050 0.000 0.787 26 G HN 0.758 nan 8.290 nan 0.000 0.534 27 I N -0.235 120.143 120.570 -0.321 0.000 2.423 27 I HA -0.143 4.060 4.170 0.055 0.000 0.254 27 I C 1.752 177.720 176.117 -0.248 0.000 1.151 27 I CA 0.912 62.017 61.300 -0.326 0.000 1.421 27 I CB 0.010 37.760 38.000 -0.416 0.000 1.079 27 I HN 0.171 nan 8.210 nan 0.000 0.431 28 F N -0.326 119.650 119.950 0.044 0.000 2.451 28 F HA -0.126 4.415 4.527 0.024 0.000 0.299 28 F C 1.885 177.718 175.800 0.055 0.000 1.101 28 F CA 0.478 58.511 58.000 0.056 0.000 1.436 28 F CB -0.724 38.323 39.000 0.078 0.000 1.074 28 F HN 0.112 nan 8.300 nan 0.000 0.553 29 L N -0.342 120.980 121.223 0.165 0.000 2.313 29 L HA 0.047 4.420 4.340 0.055 0.000 0.214 29 L C 1.169 178.083 176.870 0.072 0.000 1.119 29 L CA 0.969 55.876 54.840 0.112 0.000 0.809 29 L CB -0.648 41.459 42.059 0.080 0.000 0.933 29 L HN -0.067 nan 8.230 nan 0.000 0.449 30 Q N 0.653 120.482 119.800 0.048 0.000 2.394 30 Q HA 0.348 4.721 4.340 0.055 0.000 0.248 30 Q C 0.247 176.272 176.000 0.043 0.000 0.992 30 Q CA 0.346 56.165 55.803 0.026 0.000 0.888 30 Q CB 0.598 29.333 28.738 -0.006 0.000 1.257 30 Q HN 0.313 nan 8.270 nan 0.000 0.462 31 A N 3.820 126.657 122.820 0.028 0.000 2.483 31 A HA 0.214 4.567 4.320 0.055 0.000 0.238 31 A C -1.699 175.903 177.584 0.030 0.000 1.070 31 A CA -0.855 51.200 52.037 0.030 0.000 0.770 31 A CB -0.370 18.640 19.000 0.016 0.000 1.008 31 A HN 0.508 nan 8.150 nan 0.000 0.497 32 P HA 0.310 nan 4.420 nan 0.000 0.226 32 P C 0.549 177.859 177.300 0.018 0.000 1.783 32 P CA 1.189 64.314 63.100 0.043 0.000 0.980 32 P CB -0.376 31.358 31.700 0.057 0.000 1.967 33 G N 1.213 110.013 108.800 0.001 0.000 2.217 33 G HA2 -0.095 3.898 3.960 0.055 0.000 0.173 33 G HA3 -0.095 3.898 3.960 0.055 0.000 0.173 33 G C -1.312 173.579 174.900 -0.015 0.000 1.324 33 G CA -0.787 44.305 45.100 -0.013 0.000 1.225 33 G HN 0.229 nan 8.290 nan 0.000 0.494 34 K N 0.431 120.823 120.400 -0.014 0.000 2.234 34 K HA 0.541 4.893 4.320 0.055 0.000 0.282 34 K C 0.057 176.653 176.600 -0.006 0.000 1.039 34 K CA -0.493 55.786 56.287 -0.013 0.000 0.928 34 K CB 1.976 34.468 32.500 -0.014 0.000 1.039 34 K HN 0.438 nan 8.250 nan 0.000 0.470 35 L N 3.626 124.847 121.223 -0.005 0.000 2.418 35 L HA -0.014 4.359 4.340 0.055 0.000 0.274 35 L C -0.498 176.372 176.870 -0.000 0.000 1.135 35 L CA 0.509 55.349 54.840 0.000 0.000 0.870 35 L CB 0.169 42.229 42.059 0.001 0.000 1.154 35 L HN 0.604 nan 8.230 nan 0.000 0.462 36 Q N 6.176 125.977 119.800 0.002 0.000 2.932 36 Q HA 0.229 4.602 4.340 0.055 0.000 0.248 36 Q C -1.958 174.044 176.000 0.003 0.000 0.982 36 Q CA -1.556 54.247 55.803 0.000 0.000 0.730 36 Q CB 1.557 30.294 28.738 -0.002 0.000 1.249 36 Q HN 0.461 nan 8.270 nan 0.000 0.476 37 P HA -0.207 nan 4.420 nan 0.000 0.215 37 P C 0.914 178.218 177.300 0.006 0.000 1.153 37 P CA 1.233 64.336 63.100 0.006 0.000 0.853 37 P CB 0.343 32.046 31.700 0.005 0.000 0.788 38 L N -0.840 120.385 121.223 0.004 0.000 2.056 38 L HA -0.152 4.221 4.340 0.055 0.000 0.207 38 L C 2.367 179.240 176.870 0.004 0.000 1.078 38 L CA 1.368 56.210 54.840 0.004 0.000 0.749 38 L CB -0.955 41.105 42.059 0.003 0.000 0.901 38 L HN -0.039 nan 8.230 nan 0.000 0.433 39 E N 0.429 120.630 120.200 0.003 0.000 2.106 39 E HA -0.129 4.254 4.350 0.055 0.000 0.192 39 E C 2.302 178.904 176.600 0.004 0.000 0.984 39 E CA 1.294 57.695 56.400 0.002 0.000 0.806 39 E CB -0.206 29.493 29.700 -0.001 0.000 0.750 39 E HN 0.437 nan 8.360 nan 0.000 0.458 40 A N 1.085 123.909 122.820 0.006 0.000 1.930 40 A HA -0.109 4.244 4.320 0.055 0.000 0.217 40 A C 2.225 179.816 177.584 0.012 0.000 1.175 40 A CA 0.957 53.001 52.037 0.010 0.000 0.627 40 A CB -0.507 18.500 19.000 0.012 0.000 0.815 40 A HN 0.235 nan 8.150 nan 0.000 0.443 41 L N -0.043 121.186 121.223 0.011 0.000 2.083 41 L HA -0.130 4.243 4.340 0.055 0.000 0.209 41 L C 2.170 179.047 176.870 0.012 0.000 1.083 41 L CA 2.075 56.922 54.840 0.011 0.000 0.752 41 L CB -0.430 41.635 42.059 0.009 0.000 0.899 41 L HN 0.330 nan 8.230 nan 0.000 0.433 42 K N -0.675 119.732 120.400 0.011 0.000 2.057 42 K HA -0.128 4.225 4.320 0.055 0.000 0.207 42 K C 2.086 178.695 176.600 0.015 0.000 1.049 42 K CA 1.324 57.618 56.287 0.012 0.000 0.931 42 K CB -0.379 32.127 32.500 0.009 0.000 0.714 42 K HN 0.480 nan 8.250 nan 0.000 0.440 43 A N 1.572 124.401 122.820 0.015 0.000 1.898 43 A HA -0.144 4.208 4.320 0.055 0.000 0.216 43 A C 2.059 179.658 177.584 0.025 0.000 1.181 43 A CA 1.165 53.214 52.037 0.020 0.000 0.620 43 A CB -0.414 18.597 19.000 0.018 0.000 0.819 43 A HN 0.091 nan 8.150 nan 0.000 0.442 44 I N 0.502 121.085 120.570 0.022 0.000 2.226 44 I HA -0.210 3.993 4.170 0.055 0.000 0.245 44 I C 2.159 178.288 176.117 0.020 0.000 1.100 44 I CA 1.995 63.308 61.300 0.022 0.000 1.374 44 I CB -1.440 36.572 38.000 0.019 0.000 1.057 44 I HN 0.355 nan 8.210 nan 0.000 0.413 45 D N 1.164 121.575 120.400 0.018 0.000 2.123 45 D HA -0.204 4.469 4.640 0.055 0.000 0.196 45 D C 2.077 178.389 176.300 0.021 0.000 0.992 45 D CA 1.336 55.347 54.000 0.017 0.000 0.833 45 D CB 0.147 40.956 40.800 0.015 0.000 0.954 45 D HN 0.029 nan 8.370 nan 0.000 0.455 46 K N -0.224 120.191 120.400 0.025 0.000 2.097 46 K HA -0.053 4.300 4.320 0.055 0.000 0.206 46 K C 2.264 178.884 176.600 0.033 0.000 1.049 46 K CA 0.677 56.983 56.287 0.031 0.000 0.933 46 K CB -0.442 32.080 32.500 0.037 0.000 0.717 46 K HN 0.381 nan 8.250 nan 0.000 0.442 47 M N -0.043 119.578 119.600 0.033 0.000 2.175 47 M HA -0.071 4.442 4.480 0.055 0.000 0.264 47 M C 2.141 178.456 176.300 0.025 0.000 1.063 47 M CA 1.252 56.572 55.300 0.033 0.000 1.119 47 M CB -0.262 32.358 32.600 0.034 0.000 1.377 47 M HN 0.004 nan 8.290 nan 0.000 0.415 48 I N -0.672 119.911 120.570 0.021 0.000 2.252 48 I HA -0.229 3.974 4.170 0.055 0.000 0.245 48 I C 2.284 178.411 176.117 0.016 0.000 1.102 48 I CA 0.863 62.173 61.300 0.016 0.000 1.385 48 I CB -0.288 37.720 38.000 0.013 0.000 1.064 48 I HN 0.037 nan 8.210 nan 0.000 0.414 49 V N 0.584 120.508 119.914 0.018 0.000 2.287 49 V HA -0.359 3.793 4.120 0.055 0.000 0.248 49 V C 2.438 178.543 176.094 0.018 0.000 1.053 49 V CA 2.306 64.616 62.300 0.017 0.000 1.027 49 V CB -0.478 31.356 31.823 0.019 0.000 0.646 49 V HN 0.478 nan 8.190 nan 0.000 0.447 50 M N 0.313 119.927 119.600 0.023 0.000 2.117 50 M HA -0.084 4.429 4.480 0.055 0.000 0.262 50 M C 2.026 178.338 176.300 0.020 0.000 1.065 50 M CA 2.284 57.599 55.300 0.024 0.000 1.114 50 M CB -0.574 32.046 32.600 0.033 0.000 1.361 50 M HN 0.369 nan 8.290 nan 0.000 0.408 51 G N -0.495 108.316 108.800 0.018 0.000 2.422 51 G HA2 -0.150 3.843 3.960 0.055 0.000 0.218 51 G HA3 -0.150 3.843 3.960 0.055 0.000 0.218 51 G C 1.477 176.384 174.900 0.011 0.000 1.146 51 G CA 0.824 45.933 45.100 0.014 0.000 0.769 51 G HN 0.632 nan 8.290 nan 0.000 0.547 52 A N 0.776 123.603 122.820 0.011 0.000 2.015 52 A HA 0.388 4.741 4.320 0.055 0.000 0.219 52 A C 2.624 180.213 177.584 0.008 0.000 1.163 52 A CA 1.979 54.021 52.037 0.008 0.000 0.646 52 A CB -0.382 18.623 19.000 0.008 0.000 0.806 52 A HN 0.697 nan 8.150 nan 0.000 0.448 53 A N -0.597 122.229 122.820 0.010 0.000 2.081 53 A HA 0.596 4.949 4.320 0.055 0.000 0.214 53 A C 1.458 179.047 177.584 0.008 0.000 1.158 53 A CA 0.758 52.800 52.037 0.009 0.000 0.724 53 A CB -0.679 18.327 19.000 0.010 0.000 0.826 53 A HN 0.900 nan 8.150 nan 0.000 0.463 54 A N 0.417 123.243 122.820 0.010 0.000 2.406 54 A HA 0.329 4.682 4.320 0.055 0.000 0.243 54 A C 0.162 177.751 177.584 0.007 0.000 1.082 54 A CA -0.170 51.873 52.037 0.010 0.000 0.786 54 A CB -0.002 19.007 19.000 0.014 0.000 1.029 54 A HN 0.428 nan 8.150 nan 0.000 0.495 55 D N 1.580 121.983 120.400 0.006 0.000 2.425 55 D HA 0.077 4.750 4.640 0.055 0.000 0.247 55 D C -1.396 174.908 176.300 0.006 0.000 1.147 55 D CA -1.264 52.739 54.000 0.005 0.000 0.879 55 D CB 1.029 41.831 40.800 0.002 0.000 1.179 55 D HN 0.174 nan 8.370 nan 0.000 0.456 56 P HA -0.148 nan 4.420 nan 0.000 0.216 56 P C 0.957 178.261 177.300 0.007 0.000 1.153 56 P CA 1.296 64.399 63.100 0.005 0.000 0.848 56 P CB 0.270 31.972 31.700 0.003 0.000 0.787 57 K N -0.375 120.028 120.400 0.006 0.000 2.147 57 K HA -0.036 4.317 4.320 0.055 0.000 0.205 57 K C 2.273 178.880 176.600 0.011 0.000 1.049 57 K CA 1.041 57.332 56.287 0.007 0.000 0.936 57 K CB -0.544 31.958 32.500 0.004 0.000 0.722 57 K HN 0.207 nan 8.250 nan 0.000 0.446 58 L N 0.737 121.967 121.223 0.011 0.000 2.179 58 L HA -0.071 4.302 4.340 0.055 0.000 0.208 58 L C 2.298 179.183 176.870 0.024 0.000 1.096 58 L CA 0.549 55.399 54.840 0.016 0.000 0.779 58 L CB -0.336 41.731 42.059 0.014 0.000 0.922 58 L HN 0.134 nan 8.230 nan 0.000 0.443 59 L N 0.204 121.440 121.223 0.020 0.000 2.017 59 L HA -0.256 4.117 4.340 0.055 0.000 0.208 59 L C 2.750 179.635 176.870 0.025 0.000 1.073 59 L CA 1.514 56.367 54.840 0.022 0.000 0.745 59 L CB -0.480 41.587 42.059 0.013 0.000 0.894 59 L HN 0.285 nan 8.230 nan 0.000 0.432 60 K N 0.349 120.760 120.400 0.019 0.000 2.032 60 K HA -0.220 4.133 4.320 0.055 0.000 0.209 60 K C 2.086 178.705 176.600 0.032 0.000 1.048 60 K CA 1.557 57.856 56.287 0.020 0.000 0.927 60 K CB -0.113 32.394 32.500 0.012 0.000 0.712 60 K HN 0.274 nan 8.250 nan 0.000 0.441 61 A N 0.852 123.690 122.820 0.030 0.000 1.972 61 A HA -0.078 4.275 4.320 0.055 0.000 0.219 61 A C 2.279 179.894 177.584 0.052 0.000 1.169 61 A CA 1.781 53.838 52.037 0.033 0.000 0.635 61 A CB -0.674 18.339 19.000 0.022 0.000 0.810 61 A HN 0.510 nan 8.150 nan 0.000 0.446 62 A N -0.161 122.700 122.820 0.068 0.000 1.930 62 A HA 0.217 4.570 4.320 0.055 0.000 0.217 62 A C 2.485 180.203 177.584 0.224 0.000 1.175 62 A CA 1.859 53.972 52.037 0.126 0.000 0.627 62 A CB -0.930 18.141 19.000 0.118 0.000 0.815 62 A HN 0.986 nan 8.150 nan 0.000 0.443 63 A N -0.265 122.633 122.820 0.129 0.000 1.877 63 A HA -0.156 4.197 4.320 0.055 0.000 0.216 63 A C 1.964 179.637 177.584 0.149 0.000 1.186 63 A CA 2.127 54.234 52.037 0.115 0.000 0.620 63 A CB -0.510 18.512 19.000 0.037 0.000 0.822 63 A HN 0.492 nan 8.150 nan 0.000 0.443 64 E N 0.245 120.510 120.200 0.107 0.000 2.118 64 E HA -0.102 4.281 4.350 0.055 0.000 0.195 64 E C 2.011 178.679 176.600 0.113 0.000 0.992 64 E CA 1.561 58.030 56.400 0.115 0.000 0.804 64 E CB -0.470 29.275 29.700 0.074 0.000 0.741 64 E HN 0.491 nan 8.360 nan 0.000 0.458 65 A N -0.563 122.296 122.820 0.066 0.000 1.933 65 A HA -0.194 4.159 4.320 0.055 0.000 0.218 65 A C 1.851 179.392 177.584 -0.072 0.000 1.175 65 A CA 1.875 53.895 52.037 -0.028 0.000 0.628 65 A CB -0.838 18.107 19.000 -0.092 0.000 0.814 65 A HN 0.407 nan 8.150 nan 0.000 0.444 66 H N -2.291 116.782 119.070 0.005 0.000 2.395 66 H HA -0.081 4.510 4.556 0.059 0.000 0.299 66 H C 2.047 177.396 175.328 0.035 0.000 1.070 66 H CA 1.687 57.734 56.048 -0.001 0.000 1.356 66 H CB -0.246 29.516 29.762 -0.000 0.000 1.401 66 H HN 0.773 nan 8.280 nan 0.000 0.524 67 H N 1.116 120.242 119.070 0.094 0.000 2.319 67 H HA -0.127 4.461 4.556 0.053 0.000 0.299 67 H C 2.258 177.597 175.328 0.017 0.000 1.092 67 H CA 2.091 58.166 56.048 0.045 0.000 1.302 67 H CB 0.072 29.853 29.762 0.032 0.000 1.373 67 H HN 0.217 nan 8.280 nan 0.000 0.497 68 K N -0.234 120.077 120.400 -0.148 0.000 2.057 68 K HA -0.104 4.249 4.320 0.055 0.000 0.207 68 K C 2.346 178.849 176.600 -0.161 0.000 1.049 68 K CA 1.065 57.224 56.287 -0.213 0.000 0.931 68 K CB -0.331 32.110 32.500 -0.098 0.000 0.714 68 K HN 0.356 nan 8.250 nan 0.000 0.440 69 A N 1.439 124.192 122.820 -0.112 0.000 1.908 69 A HA -0.178 4.175 4.320 0.055 0.000 0.218 69 A C 2.068 179.603 177.584 -0.081 0.000 1.181 69 A CA 1.641 53.620 52.037 -0.096 0.000 0.627 69 A CB -0.650 18.276 19.000 -0.124 0.000 0.818 69 A HN 0.377 nan 8.150 nan 0.000 0.445 70 I N -0.325 120.204 120.570 -0.068 0.000 2.264 70 I HA -0.233 3.970 4.170 0.055 0.000 0.248 70 I C 2.606 178.681 176.117 -0.070 0.000 1.111 70 I CA 1.144 62.416 61.300 -0.046 0.000 1.382 70 I CB -0.526 37.477 38.000 0.006 0.000 1.060 70 I HN 0.414 nan 8.210 nan 0.000 0.418 71 G N -0.033 108.689 108.800 -0.131 0.000 2.443 71 G HA2 -0.216 3.777 3.960 0.055 0.000 0.219 71 G HA3 -0.216 3.777 3.960 0.055 0.000 0.219 71 G C 1.551 176.408 174.900 -0.072 0.000 1.131 71 G CA 0.978 46.007 45.100 -0.118 0.000 0.775 71 G HN 0.526 nan 8.290 nan 0.000 0.547 72 S N -0.381 115.281 115.700 -0.064 0.000 2.557 72 S HA 0.348 4.851 4.470 0.055 0.000 0.223 72 S C 0.536 175.122 174.600 -0.023 0.000 0.969 72 S CA -0.476 57.700 58.200 -0.040 0.000 0.927 72 S CB 0.351 63.528 63.200 -0.040 0.000 0.806 72 S HN -0.027 nan 8.310 nan 0.000 0.489 73 V N 3.647 123.545 119.914 -0.027 0.000 2.720 73 V HA 0.381 4.534 4.120 0.055 0.000 0.307 73 V C 0.598 176.692 176.094 -0.000 0.000 1.071 73 V CA 0.826 63.116 62.300 -0.017 0.000 1.199 73 V CB 0.208 32.020 31.823 -0.018 0.000 0.900 73 V HN 0.811 nan 8.190 nan 0.000 0.494 74 S N 3.089 118.795 115.700 0.010 0.000 2.588 74 S HA 0.879 5.382 4.470 0.055 0.000 0.269 74 S C -0.343 174.269 174.600 0.020 0.000 1.157 74 S CA 0.074 58.283 58.200 0.015 0.000 0.824 74 S CB 1.720 64.928 63.200 0.014 0.000 1.126 74 S HN 2.362 nan 8.310 nan 0.000 0.464 75 G N 1.474 110.284 108.800 0.016 0.000 2.757 75 G HA2 -0.009 3.984 3.960 0.055 0.000 0.638 75 G HA3 -0.009 3.984 3.960 0.055 0.000 0.638 75 G C -1.921 172.990 174.900 0.019 0.000 1.344 75 G CA -0.174 44.933 45.100 0.013 0.000 0.855 75 G HN 0.894 nan 8.290 nan 0.000 0.537 76 P HA 0.093 nan 4.420 nan 0.000 0.241 76 P C 0.845 178.162 177.300 0.027 0.000 1.191 76 P CA 0.868 63.976 63.100 0.014 0.000 0.771 76 P CB 0.103 31.802 31.700 -0.002 0.000 0.929 77 N N -0.704 118.022 118.700 0.043 0.000 2.184 77 N HA 0.200 4.973 4.740 0.055 0.000 0.206 77 N C 1.118 176.757 175.510 0.215 0.000 1.151 77 N CA 0.763 53.865 53.050 0.087 0.000 0.878 77 N CB 0.070 38.580 38.487 0.038 0.000 1.014 77 N HN 0.105 nan 8.380 nan 0.000 0.512 78 G N 0.241 109.129 108.800 0.146 0.000 2.176 78 G HA2 -0.245 3.748 3.960 0.055 0.000 0.252 78 G HA3 -0.245 3.748 3.960 0.055 0.000 0.252 78 G C -0.106 174.831 174.900 0.061 0.000 1.024 78 G CA 0.378 45.559 45.100 0.136 0.000 0.755 78 G HN 0.286 nan 8.290 nan 0.000 0.507 79 V N 0.763 120.710 119.914 0.055 0.000 2.530 79 V HA 0.629 4.782 4.120 0.055 0.000 0.282 79 V C 1.362 177.422 176.094 -0.057 0.000 1.048 79 V CA 0.727 62.971 62.300 -0.093 0.000 0.997 79 V CB 1.366 33.147 31.823 -0.070 0.000 0.987 79 V HN 0.543 nan 8.190 nan 0.000 0.477 80 T N 4.552 119.056 114.554 -0.084 0.000 2.748 80 T HA 0.199 4.582 4.350 0.055 0.000 0.304 80 T C 0.607 175.376 174.700 0.115 0.000 1.041 80 T CA 0.225 62.328 62.100 0.004 0.000 1.033 80 T CB 0.498 69.359 68.868 -0.011 0.000 0.995 80 T HN 1.193 nan 8.240 nan 0.000 0.536 81 S N 2.083 117.816 115.700 0.054 0.000 2.584 81 S HA 0.173 4.676 4.470 0.055 0.000 0.270 81 S C 1.262 175.784 174.600 -0.130 0.000 1.346 81 S CA -0.539 57.669 58.200 0.012 0.000 1.018 81 S CB 0.764 63.942 63.200 -0.036 0.000 0.899 81 S HN 0.781 nan 8.310 nan 0.000 0.542 82 R N 1.973 122.173 120.500 -0.500 0.000 2.091 82 R HA -0.091 4.282 4.340 0.055 0.000 0.238 82 R C 2.323 178.441 176.300 -0.304 0.000 1.136 82 R CA 2.277 57.828 56.100 -0.914 0.000 0.959 82 R CB -1.500 28.264 30.300 -0.894 0.000 0.856 82 R HN 0.862 nan 8.270 nan 0.000 0.437 83 A N 0.396 123.107 122.820 -0.181 0.000 1.902 83 A HA -0.142 4.211 4.320 0.055 0.000 0.217 83 A C 1.765 179.311 177.584 -0.063 0.000 1.181 83 A CA 1.870 53.849 52.037 -0.097 0.000 0.623 83 A CB -0.567 18.387 19.000 -0.076 0.000 0.818 83 A HN 0.441 nan 8.150 nan 0.000 0.443 84 D N -1.490 118.880 120.400 -0.050 0.000 2.183 84 D HA -0.133 4.540 4.640 0.055 0.000 0.203 84 D C 1.663 177.953 176.300 -0.017 0.000 0.969 84 D CA 0.512 54.484 54.000 -0.046 0.000 0.842 84 D CB -0.393 40.377 40.800 -0.050 0.000 0.957 84 D HN 0.746 nan 8.370 nan 0.000 0.484 85 W N 2.121 123.328 121.300 -0.155 0.000 2.335 85 W HA -0.213 4.477 4.660 0.049 0.000 0.311 85 W C 1.050 177.493 176.519 -0.127 0.000 1.213 85 W CA 1.301 58.578 57.345 -0.114 0.000 1.274 85 W CB 0.051 29.507 29.460 -0.008 0.000 1.148 85 W HN -0.075 nan 8.180 nan 0.000 0.498 86 D N -0.157 120.229 120.400 -0.024 0.000 2.144 86 D HA -0.135 4.538 4.640 0.055 0.000 0.200 86 D C 2.393 178.597 176.300 -0.160 0.000 0.978 86 D CA 1.717 55.643 54.000 -0.123 0.000 0.833 86 D CB -0.620 40.155 40.800 -0.041 0.000 0.961 86 D HN 0.012 nan 8.370 nan 0.000 0.470 87 S N -0.172 115.451 115.700 -0.128 0.000 2.368 87 S HA -0.086 4.417 4.470 0.055 0.000 0.224 87 S C 2.282 176.776 174.600 -0.177 0.000 1.029 87 S CA 0.402 58.530 58.200 -0.119 0.000 0.988 87 S CB -0.169 62.975 63.200 -0.094 0.000 0.838 87 S HN 0.077 nan 8.310 nan 0.000 0.462 88 V N 3.019 122.764 119.914 -0.281 0.000 2.295 88 V HA -0.179 3.974 4.120 0.055 0.000 0.246 88 V C 2.172 178.072 176.094 -0.322 0.000 1.049 88 V CA 1.593 63.654 62.300 -0.398 0.000 1.024 88 V CB -0.717 30.746 31.823 -0.599 0.000 0.648 88 V HN 0.432 nan 8.190 nan 0.000 0.447 89 N N 0.397 118.843 118.700 -0.423 0.000 2.142 89 N HA -0.103 4.670 4.740 0.055 0.000 0.186 89 N C 1.898 177.322 175.510 -0.144 0.000 1.023 89 N CA 1.634 54.430 53.050 -0.424 0.000 0.852 89 N CB -0.524 37.531 38.487 -0.720 0.000 0.998 89 N HN 0.482 nan 8.380 nan 0.000 0.424 90 A N 1.077 123.854 122.820 -0.071 0.000 1.883 90 A HA -0.031 4.322 4.320 0.055 0.000 0.217 90 A C 2.370 180.003 177.584 0.082 0.000 1.186 90 A CA 2.110 54.207 52.037 0.100 0.000 0.624 90 A CB -0.913 18.114 19.000 0.045 0.000 0.822 90 A HN 0.322 nan 8.150 nan 0.000 0.444 91 A N -0.479 122.346 122.820 0.009 0.000 1.933 91 A HA -0.009 4.344 4.320 0.055 0.000 0.218 91 A C 2.180 179.797 177.584 0.055 0.000 1.175 91 A CA 1.460 53.510 52.037 0.022 0.000 0.628 91 A CB -0.544 18.456 19.000 0.001 0.000 0.814 91 A HN 0.476 nan 8.150 nan 0.000 0.444 92 L N -0.873 120.387 121.223 0.061 0.000 2.056 92 L HA -0.093 4.280 4.340 0.055 0.000 0.207 92 L C 2.852 179.802 176.870 0.133 0.000 1.078 92 L CA 1.007 55.906 54.840 0.098 0.000 0.749 92 L CB -0.894 41.217 42.059 0.088 0.000 0.901 92 L HN 0.495 nan 8.230 nan 0.000 0.433 93 G N 0.003 108.936 108.800 0.221 0.000 2.440 93 G HA2 -0.263 3.730 3.960 0.055 0.000 0.218 93 G HA3 -0.263 3.730 3.960 0.055 0.000 0.218 93 G C 1.738 176.659 174.900 0.034 0.000 1.154 93 G CA 0.541 45.752 45.100 0.185 0.000 0.767 93 G HN 0.301 nan 8.290 nan 0.000 0.552 94 R N -0.348 120.178 120.500 0.043 0.000 2.092 94 R HA 0.005 4.378 4.340 0.055 0.000 0.231 94 R C 2.657 178.963 176.300 0.011 0.000 1.119 94 R CA 1.050 57.155 56.100 0.007 0.000 0.970 94 R CB -0.514 29.794 30.300 0.013 0.000 0.864 94 R HN 0.310 nan 8.270 nan 0.000 0.440 95 V N 1.528 121.461 119.914 0.032 0.000 2.343 95 V HA -0.234 3.919 4.120 0.055 0.000 0.247 95 V C 2.324 178.433 176.094 0.025 0.000 1.051 95 V CA 1.443 63.761 62.300 0.030 0.000 1.036 95 V CB -0.369 31.481 31.823 0.044 0.000 0.654 95 V HN 0.252 nan 8.190 nan 0.000 0.451 96 I N 0.775 121.366 120.570 0.034 0.000 2.208 96 I HA -0.224 3.979 4.170 0.055 0.000 0.245 96 I C 2.603 178.715 176.117 -0.007 0.000 1.097 96 I CA 2.052 63.367 61.300 0.026 0.000 1.363 96 I CB -1.514 36.513 38.000 0.044 0.000 1.051 96 I HN 0.338 nan 8.210 nan 0.000 0.413 97 A N 0.547 123.349 122.820 -0.030 0.000 2.172 97 A HA -0.110 4.243 4.320 0.055 0.000 0.216 97 A C 2.313 179.879 177.584 -0.030 0.000 1.154 97 A CA 1.462 53.470 52.037 -0.049 0.000 0.701 97 A CB -0.549 18.407 19.000 -0.074 0.000 0.789 97 A HN 0.552 nan 8.150 nan 0.000 0.465 98 S N -0.814 114.878 115.700 -0.015 0.000 2.593 98 S HA 0.274 4.777 4.470 0.055 0.000 0.217 98 S C 0.525 175.122 174.600 -0.005 0.000 0.966 98 S CA 0.337 58.532 58.200 -0.009 0.000 0.914 98 S CB -0.960 62.239 63.200 -0.003 0.000 0.776 98 S HN 0.932 nan 8.310 nan 0.000 0.523 99 V N -2.930 116.982 119.914 -0.002 0.000 3.046 99 V HA 0.752 4.905 4.120 0.055 0.000 0.316 99 V C -3.270 172.823 176.094 -0.001 0.000 1.104 99 V CA -3.147 59.155 62.300 0.002 0.000 1.006 99 V CB 0.979 32.809 31.823 0.011 0.000 1.058 99 V HN -0.104 nan 8.190 nan 0.000 0.440 100 P HA 0.178 nan 4.420 nan 0.000 0.271 100 P C 0.751 178.054 177.300 0.003 0.000 1.216 100 P CA 0.107 63.207 63.100 -0.000 0.000 0.776 100 P CB 0.607 32.309 31.700 0.004 0.000 0.881 101 E N 3.366 123.565 120.200 -0.003 0.000 2.147 101 E HA -0.335 4.048 4.350 0.055 0.000 0.199 101 E C 1.363 177.972 176.600 0.015 0.000 1.005 101 E CA 1.632 58.031 56.400 -0.001 0.000 0.810 101 E CB -0.183 29.511 29.700 -0.011 0.000 0.736 101 E HN 0.461 nan 8.360 nan 0.000 0.460 102 N N 0.318 119.029 118.700 0.018 0.000 2.309 102 N HA -0.190 4.583 4.740 0.055 0.000 0.182 102 N C 1.850 177.382 175.510 0.038 0.000 1.018 102 N CA 1.187 54.254 53.050 0.029 0.000 0.876 102 N CB -0.398 38.104 38.487 0.024 0.000 0.972 102 N HN 0.321 nan 8.380 nan 0.000 0.434 103 M N 0.487 120.106 119.600 0.032 0.000 2.175 103 M HA -0.053 4.459 4.480 0.055 0.000 0.264 103 M C 2.086 178.418 176.300 0.053 0.000 1.063 103 M CA 1.063 56.385 55.300 0.038 0.000 1.119 103 M CB -0.013 32.604 32.600 0.029 0.000 1.377 103 M HN -0.037 nan 8.290 nan 0.000 0.415 104 V N 0.087 120.032 119.914 0.051 0.000 2.307 104 V HA -0.242 3.911 4.120 0.055 0.000 0.245 104 V C 2.477 178.632 176.094 0.102 0.000 1.045 104 V CA 1.286 63.627 62.300 0.068 0.000 1.024 104 V CB -0.549 31.301 31.823 0.045 0.000 0.651 104 V HN 0.450 nan 8.190 nan 0.000 0.449 105 M N -0.174 119.480 119.600 0.090 0.000 2.159 105 M HA -0.142 4.371 4.480 0.055 0.000 0.263 105 M C 1.925 178.325 176.300 0.167 0.000 1.063 105 M CA 1.503 56.888 55.300 0.142 0.000 1.110 105 M CB -1.347 31.314 32.600 0.103 0.000 1.374 105 M HN 0.344 nan 8.290 nan 0.000 0.411 106 D N 0.157 120.623 120.400 0.109 0.000 2.144 106 D HA -0.092 4.581 4.640 0.055 0.000 0.199 106 D C 2.277 178.633 176.300 0.094 0.000 0.984 106 D CA 0.966 55.018 54.000 0.086 0.000 0.834 106 D CB -0.187 40.648 40.800 0.058 0.000 0.955 106 D HN 0.142 nan 8.370 nan 0.000 0.465 107 V N 0.550 120.529 119.914 0.109 0.000 2.295 107 V HA -0.268 3.885 4.120 0.055 0.000 0.246 107 V C 2.188 178.370 176.094 0.146 0.000 1.049 107 V CA 1.400 63.765 62.300 0.109 0.000 1.024 107 V CB -0.666 31.222 31.823 0.109 0.000 0.648 107 V HN 0.171 nan 8.190 nan 0.000 0.447 108 Y N 1.643 121.972 120.300 0.049 0.000 2.128 108 Y HA -0.278 4.304 4.550 0.054 0.000 0.284 108 Y C 2.359 178.285 175.900 0.043 0.000 1.154 108 Y CA 2.155 60.287 58.100 0.053 0.000 1.149 108 Y CB -0.483 38.018 38.460 0.069 0.000 0.976 108 Y HN 0.331 nan 8.280 nan 0.000 0.505 109 D N -0.834 119.584 120.400 0.031 0.000 2.144 109 D HA -0.142 4.531 4.640 0.055 0.000 0.199 109 D C 2.342 178.599 176.300 -0.073 0.000 0.984 109 D CA 1.650 55.604 54.000 -0.075 0.000 0.834 109 D CB -0.283 40.536 40.800 0.031 0.000 0.955 109 D HN 0.335 nan 8.370 nan 0.000 0.465 110 S N -0.259 115.431 115.700 -0.016 0.000 2.387 110 S HA -0.059 4.444 4.470 0.055 0.000 0.226 110 S C 2.258 176.843 174.600 -0.027 0.000 1.026 110 S CA 0.316 58.509 58.200 -0.012 0.000 0.972 110 S CB 0.049 63.257 63.200 0.014 0.000 0.814 110 S HN 0.085 nan 8.310 nan 0.000 0.477 111 V N 1.190 121.085 119.914 -0.032 0.000 2.453 111 V HA -0.095 4.058 4.120 0.055 0.000 0.247 111 V C 2.525 178.570 176.094 -0.082 0.000 1.048 111 V CA 1.694 63.973 62.300 -0.034 0.000 1.049 111 V CB -0.794 31.029 31.823 -0.001 0.000 0.672 111 V HN 0.532 nan 8.190 nan 0.000 0.457 112 S N -0.337 115.256 115.700 -0.177 0.000 2.383 112 S HA -0.278 4.225 4.470 0.055 0.000 0.229 112 S C 2.087 176.621 174.600 -0.109 0.000 1.030 112 S CA 1.780 59.859 58.200 -0.200 0.000 1.002 112 S CB -0.280 62.715 63.200 -0.342 0.000 0.829 112 S HN 0.586 nan 8.310 nan 0.000 0.467 113 K N 0.585 120.935 120.400 -0.084 0.000 2.160 113 K HA -0.102 4.250 4.320 0.055 0.000 0.206 113 K C 1.849 178.429 176.600 -0.034 0.000 1.047 113 K CA 1.714 57.971 56.287 -0.049 0.000 0.930 113 K CB -0.351 32.128 32.500 -0.034 0.000 0.720 113 K HN 0.742 nan 8.250 nan 0.000 0.450 114 I N -2.576 117.976 120.570 -0.030 0.000 3.956 114 I HA 0.097 4.300 4.170 0.055 0.000 0.333 114 I C -0.225 175.884 176.117 -0.013 0.000 1.302 114 I CA -0.154 61.137 61.300 -0.016 0.000 1.122 114 I CB 0.603 38.600 38.000 -0.005 0.000 1.013 114 I HN -0.275 nan 8.210 nan 0.000 0.405 115 T N 2.724 117.265 114.554 -0.023 0.000 2.733 115 T HA 0.135 4.518 4.350 0.055 0.000 0.294 115 T C -0.143 174.548 174.700 -0.015 0.000 0.956 115 T CA -0.184 61.908 62.100 -0.013 0.000 0.987 115 T CB 1.019 69.875 68.868 -0.021 0.000 0.920 115 T HN 0.219 nan 8.240 nan 0.000 0.470 116 D N 4.266 124.663 120.400 -0.006 0.000 2.443 116 D HA 0.030 4.703 4.640 0.055 0.000 0.239 116 D C -1.197 175.100 176.300 -0.006 0.000 1.136 116 D CA -1.753 52.241 54.000 -0.009 0.000 0.879 116 D CB 1.489 42.282 40.800 -0.012 0.000 1.195 116 D HN 0.168 nan 8.370 nan 0.000 0.443 117 P HA -0.119 nan 4.420 nan 0.000 0.221 117 P C 0.707 178.009 177.300 0.004 0.000 1.145 117 P CA 1.113 64.208 63.100 -0.007 0.000 0.795 117 P CB 0.247 31.942 31.700 -0.009 0.000 0.775 118 K N -0.745 119.660 120.400 0.007 0.000 2.418 118 K HA 0.037 4.390 4.320 0.055 0.000 0.195 118 K C 1.895 178.533 176.600 0.063 0.000 1.035 118 K CA 0.255 56.557 56.287 0.024 0.000 1.003 118 K CB -0.228 32.273 32.500 0.003 0.000 0.793 118 K HN -0.005 nan 8.250 nan 0.000 0.494 119 V N 1.763 121.712 119.914 0.058 0.000 2.295 119 V HA -0.166 3.987 4.120 0.055 0.000 0.246 119 V C -1.016 175.145 176.094 0.110 0.000 1.049 119 V CA 1.768 64.131 62.300 0.104 0.000 1.024 119 V CB -0.932 30.938 31.823 0.078 0.000 0.648 119 V HN 0.182 nan 8.190 nan 0.000 0.447 120 P HA -0.135 nan 4.420 nan 0.000 0.215 120 P C 1.685 179.003 177.300 0.031 0.000 1.157 120 P CA 1.993 65.112 63.100 0.031 0.000 0.868 120 P CB -0.169 31.524 31.700 -0.013 0.000 0.788 121 A N -1.619 121.225 122.820 0.040 0.000 1.972 121 A HA -0.229 4.124 4.320 0.055 0.000 0.219 121 A C 2.267 179.891 177.584 0.066 0.000 1.169 121 A CA 1.364 53.424 52.037 0.038 0.000 0.635 121 A CB -1.828 17.195 19.000 0.038 0.000 0.810 121 A HN 0.150 nan 8.150 nan 0.000 0.446 122 Y N -0.081 120.214 120.300 -0.008 0.000 2.163 122 Y HA -0.176 4.403 4.550 0.048 0.000 0.288 122 Y C 2.318 178.215 175.900 -0.004 0.000 1.136 122 Y CA 1.831 59.923 58.100 -0.013 0.000 1.147 122 Y CB -0.293 38.155 38.460 -0.021 0.000 0.987 122 Y HN 0.197 nan 8.280 nan 0.000 0.509 123 M N 0.500 120.020 119.600 -0.134 0.000 2.108 123 M HA -0.248 4.265 4.480 0.055 0.000 0.261 123 M C 2.254 178.473 176.300 -0.135 0.000 1.066 123 M CA 1.823 57.025 55.300 -0.163 0.000 1.107 123 M CB -1.089 31.533 32.600 0.037 0.000 1.356 123 M HN 0.276 nan 8.290 nan 0.000 0.406 124 K N 0.298 120.665 120.400 -0.055 0.000 2.147 124 K HA -0.123 4.230 4.320 0.055 0.000 0.205 124 K C 1.972 178.533 176.600 -0.065 0.000 1.049 124 K CA 1.688 57.966 56.287 -0.014 0.000 0.936 124 K CB 0.008 32.502 32.500 -0.010 0.000 0.722 124 K HN 0.379 nan 8.250 nan 0.000 0.446 125 S N 0.415 116.040 115.700 -0.125 0.000 2.474 125 S HA -0.076 4.427 4.470 0.055 0.000 0.235 125 S C 1.709 176.207 174.600 -0.170 0.000 0.997 125 S CA 0.686 58.813 58.200 -0.121 0.000 0.949 125 S CB -0.308 62.838 63.200 -0.089 0.000 0.766 125 S HN 0.331 nan 8.310 nan 0.000 0.517 126 L N 1.420 122.492 121.223 -0.252 0.000 2.509 126 L HA 0.280 4.653 4.340 0.055 0.000 0.222 126 L C 0.925 177.695 176.870 -0.167 0.000 1.123 126 L CA -0.107 54.590 54.840 -0.240 0.000 0.856 126 L CB -0.143 41.718 42.059 -0.330 0.000 0.985 126 L HN 0.402 nan 8.230 nan 0.000 0.456 127 V N -4.868 114.977 119.914 -0.115 0.000 3.182 127 V HA 0.407 4.560 4.120 0.055 0.000 0.311 127 V C -0.086 175.994 176.094 -0.024 0.000 1.221 127 V CA -1.141 61.110 62.300 -0.082 0.000 1.060 127 V CB 1.650 33.436 31.823 -0.061 0.000 1.164 127 V HN 0.042 nan 8.190 nan 0.000 0.466 128 N N 0.676 119.379 118.700 0.004 0.000 2.420 128 N HA 0.192 4.965 4.740 0.055 0.000 0.262 128 N C 1.151 176.691 175.510 0.049 0.000 1.144 128 N CA 0.749 53.809 53.050 0.018 0.000 0.952 128 N CB 1.562 40.058 38.487 0.015 0.000 1.081 128 N HN 1.041 nan 8.380 nan 0.000 0.480 129 G N 3.186 112.002 108.800 0.028 0.000 2.422 129 G HA2 -0.231 3.762 3.960 0.055 0.000 0.218 129 G HA3 -0.231 3.762 3.960 0.055 0.000 0.218 129 G C 1.352 176.271 174.900 0.031 0.000 1.146 129 G CA 0.953 46.070 45.100 0.027 0.000 0.769 129 G HN 0.709 nan 8.290 nan 0.000 0.547 130 A N 0.949 123.788 122.820 0.031 0.000 1.930 130 A HA -0.012 4.341 4.320 0.055 0.000 0.217 130 A C 2.072 179.684 177.584 0.046 0.000 1.175 130 A CA 1.960 54.017 52.037 0.034 0.000 0.627 130 A CB -0.285 18.732 19.000 0.029 0.000 0.815 130 A HN 0.262 nan 8.150 nan 0.000 0.443 131 D N 0.144 120.583 120.400 0.065 0.000 2.144 131 D HA -0.012 4.661 4.640 0.055 0.000 0.200 131 D C 2.214 178.572 176.300 0.097 0.000 0.978 131 D CA 1.360 55.419 54.000 0.099 0.000 0.833 131 D CB -0.366 40.508 40.800 0.123 0.000 0.961 131 D HN 0.417 nan 8.370 nan 0.000 0.470 132 A N 1.111 123.982 122.820 0.085 0.000 1.902 132 A HA -0.204 4.149 4.320 0.055 0.000 0.217 132 A C 2.076 179.580 177.584 -0.133 0.000 1.181 132 A CA 1.433 53.380 52.037 -0.150 0.000 0.623 132 A CB -0.509 18.461 19.000 -0.049 0.000 0.818 132 A HN 0.190 nan 8.150 nan 0.000 0.443 133 E N -0.458 119.732 120.200 -0.017 0.000 2.077 133 E HA -0.214 4.169 4.350 0.055 0.000 0.193 133 E C 2.101 178.745 176.600 0.073 0.000 0.989 133 E CA 1.386 57.812 56.400 0.043 0.000 0.800 133 E CB -0.146 29.582 29.700 0.046 0.000 0.746 133 E HN 0.644 nan 8.360 nan 0.000 0.452 134 K N 0.702 121.131 120.400 0.049 0.000 2.097 134 K HA -0.152 4.201 4.320 0.055 0.000 0.206 134 K C 2.121 178.758 176.600 0.061 0.000 1.049 134 K CA 1.134 57.457 56.287 0.059 0.000 0.933 134 K CB -0.079 32.458 32.500 0.062 0.000 0.717 134 K HN 0.086 nan 8.250 nan 0.000 0.442 135 A N 0.338 123.169 122.820 0.018 0.000 1.902 135 A HA -0.197 4.155 4.320 0.055 0.000 0.217 135 A C 2.051 179.673 177.584 0.063 0.000 1.181 135 A CA 1.389 53.431 52.037 0.009 0.000 0.623 135 A CB -0.870 17.992 19.000 -0.230 0.000 0.818 135 A HN 0.563 nan 8.150 nan 0.000 0.443 136 Y N 0.796 121.045 120.300 -0.086 0.000 2.181 136 Y HA -0.162 4.420 4.550 0.054 0.000 0.288 136 Y C 2.350 178.324 175.900 0.124 0.000 1.146 136 Y CA 1.977 60.087 58.100 0.016 0.000 1.164 136 Y CB -0.120 38.314 38.460 -0.044 0.000 0.982 136 Y HN 0.329 nan 8.280 nan 0.000 0.515 137 E N -0.084 120.124 120.200 0.013 0.000 2.085 137 E HA -0.196 4.186 4.350 0.055 0.000 0.194 137 E C 2.438 179.011 176.600 -0.045 0.000 0.994 137 E CA 1.197 57.563 56.400 -0.056 0.000 0.801 137 E CB -0.919 28.794 29.700 0.022 0.000 0.743 137 E HN 0.637 nan 8.360 nan 0.000 0.453 138 G N 0.758 109.576 108.800 0.030 0.000 2.446 138 G HA2 -0.296 3.697 3.960 0.055 0.000 0.217 138 G HA3 -0.296 3.697 3.960 0.055 0.000 0.217 138 G C 1.507 176.451 174.900 0.074 0.000 1.168 138 G CA 0.785 45.922 45.100 0.063 0.000 0.771 138 G HN 0.306 nan 8.290 nan 0.000 0.551 139 F N 1.363 121.276 119.950 -0.062 0.000 2.126 139 F HA -0.046 4.516 4.527 0.059 0.000 0.299 139 F C 2.434 178.196 175.800 -0.064 0.000 1.096 139 F CA 1.312 59.290 58.000 -0.037 0.000 1.255 139 F CB -0.232 38.729 39.000 -0.064 0.000 0.997 139 F HN 0.063 nan 8.300 nan 0.000 0.479 140 L N -0.081 120.976 121.223 -0.277 0.000 2.079 140 L HA -0.220 4.153 4.340 0.055 0.000 0.210 140 L C 2.799 179.514 176.870 -0.259 0.000 1.081 140 L CA 1.212 55.842 54.840 -0.349 0.000 0.752 140 L CB -1.230 40.649 42.059 -0.301 0.000 0.896 140 L HN 0.290 nan 8.230 nan 0.000 0.433 141 A N -0.381 122.351 122.820 -0.148 0.000 1.897 141 A HA -0.228 4.125 4.320 0.055 0.000 0.215 141 A C 2.145 179.673 177.584 -0.095 0.000 1.181 141 A CA 1.150 53.131 52.037 -0.093 0.000 0.620 141 A CB -0.717 18.267 19.000 -0.027 0.000 0.821 141 A HN 0.369 nan 8.150 nan 0.000 0.443 142 F N 1.959 121.765 119.950 -0.240 0.000 2.102 142 F HA -0.229 4.331 4.527 0.055 0.000 0.298 142 F C 2.244 177.861 175.800 -0.306 0.000 1.105 142 F CA 2.316 60.177 58.000 -0.232 0.000 1.239 142 F CB -0.200 38.680 39.000 -0.200 0.000 0.991 142 F HN 0.302 nan 8.300 nan 0.000 0.474 143 K N -0.157 119.955 120.400 -0.479 0.000 2.209 143 K HA -0.149 4.204 4.320 0.055 0.000 0.204 143 K C 1.478 177.844 176.600 -0.391 0.000 1.048 143 K CA 1.888 57.850 56.287 -0.541 0.000 0.940 143 K CB -0.919 31.170 32.500 -0.685 0.000 0.729 143 K HN 0.173 nan 8.250 nan 0.000 0.451 144 D N 0.667 120.879 120.400 -0.314 0.000 2.144 144 D HA -0.107 4.566 4.640 0.055 0.000 0.199 144 D C 1.869 178.030 176.300 -0.232 0.000 0.984 144 D CA 1.221 55.087 54.000 -0.223 0.000 0.834 144 D CB -0.094 40.607 40.800 -0.164 0.000 0.955 144 D HN 0.120 nan 8.370 nan 0.000 0.465 145 V N 0.424 120.159 119.914 -0.298 0.000 2.379 145 V HA -0.164 3.989 4.120 0.055 0.000 0.245 145 V C 2.646 178.537 176.094 -0.338 0.000 1.044 145 V CA 0.785 62.910 62.300 -0.291 0.000 1.036 145 V CB -0.351 31.294 31.823 -0.297 0.000 0.664 145 V HN 0.042 nan 8.190 nan 0.000 0.453 146 V N 0.240 119.856 119.914 -0.497 0.000 2.287 146 V HA -0.345 3.808 4.120 0.055 0.000 0.248 146 V C 2.441 178.391 176.094 -0.239 0.000 1.053 146 V CA 2.543 64.601 62.300 -0.403 0.000 1.027 146 V CB -0.709 30.827 31.823 -0.478 0.000 0.646 146 V HN 0.559 nan 8.190 nan 0.000 0.447 147 K N 0.159 120.427 120.400 -0.220 0.000 2.097 147 K HA -0.197 4.156 4.320 0.055 0.000 0.206 147 K C 2.025 178.552 176.600 -0.120 0.000 1.049 147 K CA 1.483 57.682 56.287 -0.147 0.000 0.933 147 K CB -0.101 32.318 32.500 -0.135 0.000 0.717 147 K HN 0.395 nan 8.250 nan 0.000 0.442 148 K N -0.192 120.129 120.400 -0.132 0.000 2.525 148 K HA 0.029 4.382 4.320 0.055 0.000 0.192 148 K C 1.036 177.579 176.600 -0.094 0.000 1.029 148 K CA 0.665 56.891 56.287 -0.102 0.000 1.029 148 K CB 0.386 32.825 32.500 -0.101 0.000 0.814 148 K HN 0.025 nan 8.250 nan 0.000 0.503 149 S N 0.138 115.773 115.700 -0.109 0.000 2.540 149 S HA 0.042 4.545 4.470 0.055 0.000 0.218 149 S C 0.409 174.965 174.600 -0.073 0.000 0.977 149 S CA -0.203 57.944 58.200 -0.089 0.000 0.918 149 S CB 0.327 63.464 63.200 -0.105 0.000 0.806 149 S HN 0.295 nan 8.310 nan 0.000 0.496 150 Q N 0.000 119.755 119.800 -0.074 0.000 2.315 150 Q HA 0.000 4.373 4.340 0.055 0.000 0.214 150 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 150 Q CB 0.000 28.699 28.738 -0.065 0.000 1.108 150 Q HN 0.000 nan 8.270 nan 0.000 0.481