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 3ihk_1_C DATA FIRST_RESID 2 DATA SEQUENCE TKVALFSGGD LTYFTRDFDY FVGIDKGSSF LLKNQLPLDL AIGDFDSVSA DATA SEQUENCE EEFKQIKAKA KKLVXAPAEK NDTDTELALK TIFDCFGRVE IIVFGAFGGR DATA SEQUENCE IDHXLSNIFL PSDPDLAPFX RCFKLRDEQN LVEFFPAGQH QIEQATDXVY DATA SEQUENCE ISFXAANGAH LSIQDAKYEL TEENYFQKKI YSSNEFKDKP ICFSVASGYV DATA SEQUENCE VVIQTKD 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.723 174.700 0.038 0.000 1.109 2 T CA 0.000 62.137 62.100 0.062 0.000 1.349 2 T CB 0.000 68.918 68.868 0.084 0.000 0.612 3 K N 2.014 122.447 120.400 0.055 0.000 2.616 3 K HA 0.712 5.032 4.320 0.000 0.000 0.241 3 K C -1.296 175.366 176.600 0.103 0.000 0.961 3 K CA -0.496 55.861 56.287 0.117 0.000 0.942 3 K CB 2.833 35.437 32.500 0.173 0.000 1.153 3 K HN 0.174 nan 8.250 nan 0.000 0.452 4 V N 1.575 121.436 119.914 -0.089 0.000 2.612 4 V HA 0.672 4.793 4.120 0.000 0.000 0.301 4 V C -0.048 175.751 176.094 -0.492 0.000 1.046 4 V CA -0.833 61.310 62.300 -0.261 0.000 0.946 4 V CB 1.635 33.199 31.823 -0.433 0.000 1.003 4 V HN 0.815 nan 8.190 nan 0.000 0.459 5 A N 3.836 126.230 122.820 -0.710 0.000 2.365 5 A HA 0.881 5.202 4.320 0.000 0.000 0.318 5 A C -1.364 175.994 177.584 -0.377 0.000 1.091 5 A CA -0.528 50.934 52.037 -0.958 0.000 0.763 5 A CB 1.308 19.412 19.000 -1.494 0.000 1.248 5 A HN 0.650 nan 8.150 nan 0.000 0.442 6 L N 1.778 122.754 121.223 -0.411 0.000 2.333 6 L HA 0.669 5.009 4.340 0.000 0.000 0.280 6 L C -1.537 175.244 176.870 -0.147 0.000 1.004 6 L CA -0.033 54.698 54.840 -0.183 0.000 0.820 6 L CB 1.182 43.065 42.059 -0.293 0.000 1.247 6 L HN 0.582 nan 8.230 nan 0.000 0.416 7 F N 2.798 122.683 119.950 -0.109 0.000 2.359 7 F HA 0.452 4.980 4.527 0.000 0.000 0.369 7 F C 0.754 176.481 175.800 -0.121 0.000 1.084 7 F CA -0.581 57.385 58.000 -0.057 0.000 1.096 7 F CB 1.066 40.068 39.000 0.003 0.000 1.335 7 F HN 0.498 nan 8.300 nan 0.000 0.457 8 S N 0.850 116.509 115.700 -0.068 0.000 2.607 8 S HA 0.568 5.038 4.470 0.000 0.000 0.272 8 S C 1.127 175.654 174.600 -0.122 0.000 1.166 8 S CA -0.235 57.893 58.200 -0.120 0.000 1.021 8 S CB 0.770 63.864 63.200 -0.177 0.000 1.113 8 S HN 0.646 nan 8.310 nan 0.000 0.531 9 G N -0.778 107.938 108.800 -0.142 0.000 3.591 9 G HA2 0.509 4.469 3.960 0.000 0.000 0.282 9 G HA3 0.509 4.469 3.960 0.000 0.000 0.282 9 G C 0.444 175.293 174.900 -0.085 0.000 1.238 9 G CA -0.113 44.917 45.100 -0.116 0.000 0.993 9 G HN 0.824 nan 8.290 nan 0.000 0.542 10 G N -0.218 108.523 108.800 -0.097 0.000 3.137 10 G HA2 0.297 4.258 3.960 0.000 0.000 0.163 10 G HA3 0.297 4.258 3.960 0.000 0.000 0.163 10 G C -0.552 174.316 174.900 -0.053 0.000 1.602 10 G CA -0.315 44.755 45.100 -0.050 0.000 1.067 10 G HN 0.143 nan 8.290 nan 0.000 0.568 11 D N 0.944 121.327 120.400 -0.029 0.000 2.458 11 D HA 0.251 4.891 4.640 0.000 0.000 0.258 11 D C -0.170 176.096 176.300 -0.056 0.000 1.134 11 D CA -0.094 53.890 54.000 -0.027 0.000 0.915 11 D CB 1.221 42.040 40.800 0.032 0.000 1.028 11 D HN -0.003 nan 8.370 nan 0.000 0.508 12 L N 2.160 123.254 121.223 -0.215 0.000 2.544 12 L HA 0.024 4.364 4.340 0.000 0.000 0.240 12 L C 1.747 178.552 176.870 -0.109 0.000 1.421 12 L CA 0.233 54.879 54.840 -0.325 0.000 1.206 12 L CB -0.390 41.097 42.059 -0.952 0.000 1.463 12 L HN 0.165 nan 8.230 nan 0.000 0.437 13 T N -1.500 113.100 114.554 0.077 0.000 2.978 13 T HA -0.093 4.257 4.350 0.000 0.000 0.262 13 T C 0.190 175.035 174.700 0.241 0.000 1.063 13 T CA 0.744 62.953 62.100 0.181 0.000 1.140 13 T CB -0.100 68.852 68.868 0.140 0.000 0.886 13 T HN 0.294 nan 8.240 nan 0.000 0.470 14 Y N 2.135 122.472 120.300 0.062 0.000 2.429 14 Y HA 0.543 5.093 4.550 0.000 0.000 0.342 14 Y C -1.209 174.605 175.900 -0.143 0.000 1.004 14 Y CA -2.475 55.596 58.100 -0.049 0.000 1.075 14 Y CB 1.126 39.561 38.460 -0.042 0.000 1.214 14 Y HN 0.191 nan 8.280 nan 0.000 0.455 15 F N 0.903 120.048 119.950 -1.341 0.000 2.842 15 F HA 0.712 5.239 4.527 0.000 0.000 0.319 15 F C -1.853 173.326 175.800 -1.036 0.000 1.159 15 F CA -0.914 56.083 58.000 -1.672 0.000 0.902 15 F CB 0.754 39.200 39.000 -0.924 0.000 1.311 15 F HN 0.426 nan 8.300 nan 0.000 0.453 16 T N 0.389 114.773 114.554 -0.284 0.000 2.907 16 T HA 0.584 4.934 4.350 0.000 0.000 0.290 16 T C 0.129 175.277 174.700 0.747 0.000 1.066 16 T CA -0.818 61.395 62.100 0.189 0.000 1.012 16 T CB 2.106 71.143 68.868 0.282 0.000 1.184 16 T HN 0.840 nan 8.240 nan 0.000 0.522 17 R N -0.266 120.564 120.500 0.551 0.000 2.531 17 R HA 0.292 4.633 4.340 0.000 0.000 0.316 17 R C -0.363 176.272 176.300 0.558 0.000 0.955 17 R CA -0.377 56.165 56.100 0.737 0.000 1.120 17 R CB 0.135 30.711 30.300 0.459 0.000 1.361 17 R HN 0.339 nan 8.270 nan 0.000 0.534 18 D N 1.236 121.702 120.400 0.110 0.000 2.801 18 D HA 0.165 4.805 4.640 0.000 0.000 0.232 18 D C -1.075 174.971 176.300 -0.424 0.000 1.128 18 D CA 0.069 53.999 54.000 -0.115 0.000 1.003 18 D CB -0.347 40.331 40.800 -0.203 0.000 1.110 18 D HN 0.070 nan 8.370 nan 0.000 0.477 19 F N -0.656 119.451 119.950 0.262 0.000 2.691 19 F HA 0.368 4.896 4.527 0.000 0.000 0.334 19 F C 1.397 177.327 175.800 0.218 0.000 1.107 19 F CA -0.920 57.111 58.000 0.052 0.000 0.991 19 F CB 1.306 40.029 39.000 -0.462 0.000 1.400 19 F HN -0.181 nan 8.300 nan 0.000 0.503 20 D N -0.961 119.647 120.400 0.347 0.000 2.454 20 D HA 0.035 4.676 4.640 0.000 0.000 0.214 20 D C -1.054 175.480 176.300 0.391 0.000 1.088 20 D CA 0.835 55.032 54.000 0.328 0.000 0.855 20 D CB 1.059 41.994 40.800 0.225 0.000 1.025 20 D HN 0.300 nan 8.370 nan 0.000 0.502 21 Y N 0.325 120.692 120.300 0.112 0.000 2.362 21 Y HA 0.327 4.877 4.550 0.000 0.000 0.326 21 Y C -1.843 174.011 175.900 -0.075 0.000 1.083 21 Y CA -1.069 57.087 58.100 0.093 0.000 1.073 21 Y CB 0.900 39.296 38.460 -0.106 0.000 1.211 21 Y HN -0.368 nan 8.280 nan 0.000 0.433 22 F N 5.740 125.581 119.950 -0.181 0.000 2.402 22 F HA 0.623 5.150 4.527 0.000 0.000 0.355 22 F C -0.610 175.096 175.800 -0.157 0.000 1.123 22 F CA -1.253 56.672 58.000 -0.125 0.000 1.021 22 F CB 1.388 40.267 39.000 -0.202 0.000 1.160 22 F HN 0.133 nan 8.300 nan 0.000 0.451 23 V N 2.288 122.267 119.914 0.108 0.000 2.435 23 V HA 0.789 4.909 4.120 0.000 0.000 0.290 23 V C 0.274 176.422 176.094 0.090 0.000 1.030 23 V CA -0.877 61.485 62.300 0.103 0.000 0.881 23 V CB 1.523 33.411 31.823 0.109 0.000 0.983 23 V HN 0.881 nan 8.190 nan 0.000 0.445 24 G N 4.217 113.047 108.800 0.051 0.000 2.502 24 G HA2 0.669 4.629 3.960 0.000 0.000 0.311 24 G HA3 0.669 4.629 3.960 0.000 0.000 0.311 24 G C -0.949 173.939 174.900 -0.019 0.000 1.270 24 G CA -0.483 44.639 45.100 0.036 0.000 0.948 24 G HN 0.564 nan 8.290 nan 0.000 0.487 25 I N 3.060 123.594 120.570 -0.060 0.000 2.337 25 I HA 0.239 4.410 4.170 0.000 0.000 0.291 25 I C 0.598 176.525 176.117 -0.317 0.000 1.046 25 I CA 0.321 61.516 61.300 -0.174 0.000 1.324 25 I CB 0.924 38.835 38.000 -0.148 0.000 1.409 25 I HN 0.687 nan 8.210 nan 0.000 0.494 26 D N 3.378 123.374 120.400 -0.673 0.000 3.771 26 D HA -0.319 4.321 4.640 0.000 0.000 0.145 26 D C 1.296 177.314 176.300 -0.470 0.000 0.892 26 D CA 1.744 55.238 54.000 -0.843 0.000 1.080 26 D CB -0.356 40.176 40.800 -0.446 0.000 0.498 26 D HN 0.568 nan 8.370 nan 0.000 0.499 27 K N 0.334 120.593 120.400 -0.236 0.000 2.152 27 K HA -0.048 4.272 4.320 0.000 0.000 0.206 27 K C 2.149 178.738 176.600 -0.018 0.000 1.048 27 K CA 1.287 57.527 56.287 -0.079 0.000 0.933 27 K CB -0.484 31.991 32.500 -0.041 0.000 0.721 27 K HN 0.460 nan 8.250 nan 0.000 0.447 28 G N 0.851 109.625 108.800 -0.043 0.000 2.499 28 G HA2 -0.268 3.693 3.960 0.000 0.000 0.221 28 G HA3 -0.268 3.693 3.960 0.000 0.000 0.221 28 G C 1.384 176.325 174.900 0.068 0.000 1.109 28 G CA 1.013 46.148 45.100 0.058 0.000 0.749 28 G HN 0.212 nan 8.290 nan 0.000 0.568 29 S N 0.824 116.525 115.700 0.002 0.000 2.368 29 S HA -0.093 4.378 4.470 0.000 0.000 0.224 29 S C 2.666 177.278 174.600 0.021 0.000 1.029 29 S CA 1.336 59.547 58.200 0.019 0.000 0.988 29 S CB -0.207 63.054 63.200 0.101 0.000 0.838 29 S HN 0.378 nan 8.310 nan 0.000 0.462 30 S N 1.008 116.744 115.700 0.059 0.000 2.406 30 S HA 0.059 4.529 4.470 0.000 0.000 0.228 30 S C 1.468 176.083 174.600 0.025 0.000 1.020 30 S CA 0.621 58.849 58.200 0.047 0.000 0.965 30 S CB -0.349 62.897 63.200 0.076 0.000 0.798 30 S HN 0.549 nan 8.310 nan 0.000 0.488 31 F N 1.802 121.707 119.950 -0.076 0.000 2.234 31 F HA 0.001 4.528 4.527 0.000 0.000 0.299 31 F C 1.755 177.426 175.800 -0.216 0.000 1.087 31 F CA 0.718 58.660 58.000 -0.096 0.000 1.340 31 F CB -0.185 38.789 39.000 -0.043 0.000 1.031 31 F HN 0.119 nan 8.300 nan 0.000 0.500 32 L N -0.029 121.088 121.223 -0.177 0.000 2.156 32 L HA -0.092 4.248 4.340 0.000 0.000 0.208 32 L C 1.915 178.566 176.870 -0.366 0.000 1.095 32 L CA 1.561 56.140 54.840 -0.435 0.000 0.770 32 L CB -0.705 41.079 42.059 -0.457 0.000 0.914 32 L HN 0.196 nan 8.230 nan 0.000 0.439 33 L N -1.246 119.833 121.223 -0.241 0.000 2.049 33 L HA -0.149 4.191 4.340 0.000 0.000 0.203 33 L C 2.468 179.216 176.870 -0.203 0.000 1.074 33 L CA 0.955 55.679 54.840 -0.193 0.000 0.749 33 L CB -0.519 41.471 42.059 -0.116 0.000 0.907 33 L HN 0.112 nan 8.230 nan 0.000 0.439 34 K N 0.364 120.642 120.400 -0.203 0.000 2.113 34 K HA -0.167 4.153 4.320 0.000 0.000 0.208 34 K C 1.098 177.553 176.600 -0.241 0.000 1.047 34 K CA 1.366 57.537 56.287 -0.193 0.000 0.928 34 K CB -0.279 32.114 32.500 -0.178 0.000 0.716 34 K HN 0.434 nan 8.250 nan 0.000 0.446 35 N N 1.662 120.139 118.700 -0.371 0.000 2.346 35 N HA -0.000 4.740 4.740 0.000 0.000 0.225 35 N C -0.934 174.446 175.510 -0.217 0.000 1.144 35 N CA -0.042 52.820 53.050 -0.313 0.000 0.837 35 N CB 0.480 38.672 38.487 -0.492 0.000 1.069 35 N HN 0.152 nan 8.380 nan 0.000 0.487 36 Q N 0.746 120.423 119.800 -0.205 0.000 2.439 36 Q HA -0.164 4.176 4.340 0.000 0.000 0.361 36 Q C -1.097 174.772 176.000 -0.219 0.000 1.408 36 Q CA 0.622 56.319 55.803 -0.177 0.000 1.052 36 Q CB -1.023 27.643 28.738 -0.120 0.000 1.233 36 Q HN 0.487 nan 8.270 nan 0.000 0.347 37 L N 0.024 121.062 121.223 -0.309 0.000 2.393 37 L HA 0.639 4.980 4.340 0.000 0.000 0.260 37 L C -2.130 174.448 176.870 -0.487 0.000 1.002 37 L CA -2.632 51.934 54.840 -0.458 0.000 0.818 37 L CB 1.919 43.644 42.059 -0.556 0.000 1.369 37 L HN 0.022 nan 8.230 nan 0.000 0.412 38 P HA 0.044 nan 4.420 nan 0.000 0.270 38 P C -0.858 176.236 177.300 -0.344 0.000 1.227 38 P CA -0.208 62.633 63.100 -0.431 0.000 0.788 38 P CB 0.486 31.923 31.700 -0.437 0.000 0.926 39 L N 1.375 122.462 121.223 -0.226 0.000 2.574 39 L HA 0.246 4.586 4.340 0.000 0.000 0.258 39 L C 0.390 177.162 176.870 -0.164 0.000 1.520 39 L CA 0.260 55.000 54.840 -0.167 0.000 0.775 39 L CB -0.241 41.741 42.059 -0.128 0.000 1.028 39 L HN 0.139 nan 8.230 nan 0.000 0.516 40 D N 1.191 121.425 120.400 -0.276 0.000 2.354 40 D HA -0.045 4.595 4.640 0.000 0.000 0.216 40 D C 0.362 176.533 176.300 -0.215 0.000 0.970 40 D CA 0.937 54.684 54.000 -0.422 0.000 0.905 40 D CB 0.465 40.540 40.800 -1.208 0.000 0.903 40 D HN 0.286 nan 8.370 nan 0.000 0.508 41 L N -0.962 120.208 121.223 -0.089 0.000 2.643 41 L HA 0.490 4.830 4.340 0.000 0.000 0.257 41 L C -2.110 174.820 176.870 0.100 0.000 0.922 41 L CA -0.743 54.143 54.840 0.076 0.000 0.909 41 L CB 1.795 43.995 42.059 0.235 0.000 1.424 41 L HN -0.172 nan 8.230 nan 0.000 0.422 42 A N 5.437 128.350 122.820 0.155 0.000 2.343 42 A HA 0.921 5.242 4.320 0.000 0.000 0.316 42 A C -1.167 176.642 177.584 0.375 0.000 1.104 42 A CA -0.425 51.788 52.037 0.292 0.000 0.768 42 A CB 1.160 20.389 19.000 0.381 0.000 1.213 42 A HN 0.959 nan 8.150 nan 0.000 0.456 43 I N 1.035 121.840 120.570 0.392 0.000 2.918 43 I HA 0.713 4.883 4.170 0.000 0.000 0.301 43 I C 0.034 176.325 176.117 0.291 0.000 1.312 43 I CA 0.605 62.128 61.300 0.372 0.000 1.007 43 I CB 2.358 40.454 38.000 0.159 0.000 1.281 43 I HN 1.576 nan 8.210 nan 0.000 0.440 44 G N 4.335 113.335 108.800 0.334 0.000 2.331 44 G HA2 -0.081 3.880 3.960 0.000 0.000 0.402 44 G HA3 -0.081 3.880 3.960 0.000 0.000 0.402 44 G C -0.773 174.333 174.900 0.343 0.000 1.275 44 G CA 0.069 45.269 45.100 0.166 0.000 1.003 44 G HN 0.812 nan 8.290 nan 0.000 0.500 45 D N -1.433 119.075 120.400 0.180 0.000 2.348 45 D HA 0.255 4.895 4.640 0.000 0.000 0.211 45 D C 1.449 177.890 176.300 0.235 0.000 0.998 45 D CA 0.557 54.658 54.000 0.168 0.000 0.873 45 D CB -0.266 40.569 40.800 0.058 0.000 0.925 45 D HN 0.748 nan 8.370 nan 0.000 0.524 46 F N 0.606 120.491 119.950 -0.108 0.000 3.079 46 F HA -0.304 4.223 4.527 0.000 0.000 0.285 46 F C 0.730 176.413 175.800 -0.195 0.000 0.819 46 F CA 0.672 58.568 58.000 -0.173 0.000 1.067 46 F CB -1.607 37.185 39.000 -0.347 0.000 1.263 46 F HN 0.128 nan 8.300 nan 0.000 0.458 47 D N -1.020 119.378 120.400 -0.004 0.000 2.403 47 D HA -0.114 4.526 4.640 0.000 0.000 0.227 47 D C 1.516 177.798 176.300 -0.029 0.000 0.995 47 D CA 1.387 55.371 54.000 -0.027 0.000 0.928 47 D CB -0.400 40.393 40.800 -0.012 0.000 0.887 47 D HN 0.338 nan 8.370 nan 0.000 0.529 48 S N -0.640 115.033 115.700 -0.044 0.000 2.470 48 S HA 0.108 4.578 4.470 0.000 0.000 0.222 48 S C 1.059 175.648 174.600 -0.018 0.000 1.024 48 S CA 0.184 58.361 58.200 -0.038 0.000 0.931 48 S CB 0.149 63.307 63.200 -0.069 0.000 0.791 48 S HN 0.411 nan 8.310 nan 0.000 0.513 49 V N 1.132 121.041 119.914 -0.009 0.000 2.837 49 V HA 0.775 4.895 4.120 0.000 0.000 0.310 49 V C 0.100 176.215 176.094 0.034 0.000 1.059 49 V CA -1.156 61.171 62.300 0.044 0.000 1.004 49 V CB 1.479 33.391 31.823 0.148 0.000 1.045 49 V HN 0.260 nan 8.190 nan 0.000 0.465 50 S N 1.819 117.563 115.700 0.075 0.000 2.616 50 S HA 0.670 5.140 4.470 0.000 0.000 0.277 50 S C 1.190 175.875 174.600 0.141 0.000 1.234 50 S CA -0.100 58.144 58.200 0.073 0.000 1.028 50 S CB 1.415 64.655 63.200 0.066 0.000 0.988 50 S HN 1.742 nan 8.310 nan 0.000 0.522 51 A N 1.096 123.994 122.820 0.129 0.000 1.978 51 A HA -0.138 4.183 4.320 0.000 0.000 0.220 51 A C 2.080 179.773 177.584 0.181 0.000 1.170 51 A CA 1.717 53.881 52.037 0.212 0.000 0.636 51 A CB -1.062 18.022 19.000 0.141 0.000 0.810 51 A HN 1.020 nan 8.150 nan 0.000 0.448 52 E N 0.109 120.379 120.200 0.116 0.000 2.038 52 E HA -0.262 4.088 4.350 0.000 0.000 0.195 52 E C 1.798 178.452 176.600 0.090 0.000 1.000 52 E CA 1.747 58.196 56.400 0.081 0.000 0.803 52 E CB -0.173 29.562 29.700 0.059 0.000 0.750 52 E HN 0.785 nan 8.360 nan 0.000 0.448 53 E N -0.459 119.813 120.200 0.121 0.000 2.230 53 E HA -0.099 4.251 4.350 0.000 0.000 0.192 53 E C 1.837 178.557 176.600 0.199 0.000 0.987 53 E CA 0.353 56.830 56.400 0.127 0.000 0.841 53 E CB -0.215 29.558 29.700 0.122 0.000 0.783 53 E HN 0.238 nan 8.360 nan 0.000 0.481 54 F N 2.696 122.683 119.950 0.061 0.000 2.126 54 F HA -0.187 4.340 4.527 0.000 0.000 0.299 54 F C 2.130 177.937 175.800 0.012 0.000 1.096 54 F CA 1.431 59.470 58.000 0.066 0.000 1.255 54 F CB -0.136 38.892 39.000 0.046 0.000 0.997 54 F HN -0.207 nan 8.300 nan 0.000 0.479 55 K N 0.367 120.741 120.400 -0.042 0.000 2.044 55 K HA -0.215 4.105 4.320 0.000 0.000 0.210 55 K C 2.136 178.650 176.600 -0.143 0.000 1.049 55 K CA 1.839 58.029 56.287 -0.161 0.000 0.927 55 K CB -0.410 32.056 32.500 -0.057 0.000 0.713 55 K HN 0.298 nan 8.250 nan 0.000 0.443 56 Q N 0.096 119.864 119.800 -0.052 0.000 2.096 56 Q HA -0.175 4.165 4.340 0.000 0.000 0.204 56 Q C 2.264 178.232 176.000 -0.053 0.000 0.982 56 Q CA 1.904 57.682 55.803 -0.040 0.000 0.850 56 Q CB -0.290 28.447 28.738 -0.002 0.000 0.901 56 Q HN 0.471 nan 8.270 nan 0.000 0.422 57 I N 0.753 121.308 120.570 -0.025 0.000 2.202 57 I HA -0.269 3.901 4.170 0.000 0.000 0.242 57 I C 2.216 178.267 176.117 -0.110 0.000 1.091 57 I CA 1.155 62.456 61.300 0.002 0.000 1.368 57 I CB -0.360 37.753 38.000 0.189 0.000 1.058 57 I HN 0.106 nan 8.210 nan 0.000 0.410 58 K N 1.370 121.602 120.400 -0.280 0.000 2.113 58 K HA -0.196 4.124 4.320 0.000 0.000 0.208 58 K C 2.239 178.722 176.600 -0.196 0.000 1.047 58 K CA 1.731 57.815 56.287 -0.338 0.000 0.928 58 K CB -0.391 31.793 32.500 -0.527 0.000 0.716 58 K HN 0.380 nan 8.250 nan 0.000 0.446 59 A N 1.638 124.364 122.820 -0.157 0.000 1.832 59 A HA -0.134 4.186 4.320 0.000 0.000 0.214 59 A C 1.849 179.380 177.584 -0.088 0.000 1.204 59 A CA 1.475 53.446 52.037 -0.110 0.000 0.606 59 A CB -0.278 18.666 19.000 -0.094 0.000 0.849 59 A HN 0.089 nan 8.150 nan 0.000 0.445 60 K N 0.356 120.708 120.400 -0.081 0.000 2.432 60 K HA 0.280 4.600 4.320 0.000 0.000 0.196 60 K C 0.652 177.207 176.600 -0.074 0.000 1.038 60 K CA 0.569 56.811 56.287 -0.075 0.000 0.986 60 K CB -0.229 32.224 32.500 -0.078 0.000 0.782 60 K HN 0.415 nan 8.250 nan 0.000 0.485 61 A N 1.613 124.394 122.820 -0.066 0.000 2.476 61 A HA 0.031 4.351 4.320 0.000 0.000 0.275 61 A C 0.072 177.626 177.584 -0.050 0.000 1.133 61 A CA -0.030 51.977 52.037 -0.050 0.000 0.797 61 A CB -0.010 18.975 19.000 -0.025 0.000 1.081 61 A HN 0.211 nan 8.150 nan 0.000 0.510 62 K N 1.179 121.546 120.400 -0.055 0.000 2.611 62 K HA 0.024 4.344 4.320 0.000 0.000 0.193 62 K C 0.128 176.722 176.600 -0.011 0.000 1.026 62 K CA 0.745 57.007 56.287 -0.041 0.000 1.063 62 K CB -0.212 32.255 32.500 -0.054 0.000 0.839 62 K HN 0.665 nan 8.250 nan 0.000 0.505 63 K N 0.657 121.056 120.400 -0.002 0.000 2.669 63 K HA 0.142 4.462 4.320 0.000 0.000 0.274 63 K C -2.226 174.399 176.600 0.040 0.000 1.057 63 K CA -0.383 55.923 56.287 0.031 0.000 1.001 63 K CB 0.567 33.118 32.500 0.085 0.000 1.384 63 K HN 0.029 nan 8.250 nan 0.000 0.418 64 L N 4.154 125.392 121.223 0.025 0.000 2.323 64 L HA 0.844 5.184 4.340 0.000 0.000 0.265 64 L C -1.297 175.598 176.870 0.041 0.000 1.012 64 L CA -0.655 54.203 54.840 0.030 0.000 0.820 64 L CB 2.143 44.175 42.059 -0.045 0.000 1.334 64 L HN 0.490 nan 8.230 nan 0.000 0.427 68 P HA 0.398 nan 4.420 nan 0.000 0.270 68 P C 1.182 178.495 177.300 0.021 0.000 1.227 68 P CA 0.511 63.624 63.100 0.022 0.000 0.788 68 P CB 0.713 32.424 31.700 0.018 0.000 0.926 69 A N 1.138 123.968 122.820 0.016 0.000 1.872 69 A HA -0.081 4.239 4.320 0.000 0.000 0.214 69 A C 0.750 178.343 177.584 0.015 0.000 1.187 69 A CA 1.225 53.270 52.037 0.014 0.000 0.614 69 A CB -0.584 18.421 19.000 0.009 0.000 0.826 69 A HN 0.658 nan 8.150 nan 0.000 0.442 70 E N 0.034 120.242 120.200 0.014 0.000 2.216 70 E HA 0.493 4.843 4.350 0.000 0.000 0.279 70 E C -0.673 175.936 176.600 0.015 0.000 0.997 70 E CA -0.452 55.957 56.400 0.015 0.000 0.817 70 E CB 0.952 30.659 29.700 0.012 0.000 1.096 70 E HN 0.565 nan 8.360 nan 0.000 0.393 71 K N 0.912 121.322 120.400 0.017 0.000 2.809 71 K HA 0.220 4.540 4.320 0.000 0.000 0.293 71 K C -0.751 175.860 176.600 0.018 0.000 1.061 71 K CA -0.806 55.490 56.287 0.016 0.000 0.837 71 K CB 0.451 32.960 32.500 0.015 0.000 1.524 71 K HN 0.320 nan 8.250 nan 0.000 0.370 72 N N -0.504 118.206 118.700 0.016 0.000 2.203 72 N HA 0.107 4.847 4.740 0.000 0.000 0.207 72 N C -1.294 174.227 175.510 0.018 0.000 1.130 72 N CA -0.129 52.932 53.050 0.019 0.000 0.861 72 N CB 0.434 38.932 38.487 0.018 0.000 1.005 72 N HN 0.342 nan 8.380 nan 0.000 0.507 73 D N -0.283 120.124 120.400 0.012 0.000 2.457 73 D HA 0.250 4.890 4.640 0.000 0.000 0.240 73 D C -0.516 175.780 176.300 -0.006 0.000 1.041 73 D CA -0.232 53.769 54.000 0.002 0.000 0.861 73 D CB 1.608 42.404 40.800 -0.006 0.000 1.394 73 D HN -0.179 nan 8.370 nan 0.000 0.473 74 T N 0.837 115.378 114.554 -0.022 0.000 2.910 74 T HA 0.071 4.421 4.350 0.000 0.000 0.293 74 T C 0.732 175.387 174.700 -0.075 0.000 1.015 74 T CA -0.492 61.577 62.100 -0.051 0.000 1.094 74 T CB 0.839 69.662 68.868 -0.076 0.000 0.968 74 T HN 0.244 nan 8.240 nan 0.000 0.521 75 D N 1.826 122.171 120.400 -0.092 0.000 2.190 75 D HA -0.099 4.541 4.640 0.000 0.000 0.200 75 D C 2.055 178.287 176.300 -0.114 0.000 0.992 75 D CA 1.409 55.355 54.000 -0.090 0.000 0.854 75 D CB -0.179 40.554 40.800 -0.111 0.000 0.936 75 D HN 0.543 nan 8.370 nan 0.000 0.462 76 T N 0.659 115.125 114.554 -0.146 0.000 2.812 76 T HA -0.084 4.266 4.350 0.000 0.000 0.264 76 T C 1.771 176.371 174.700 -0.167 0.000 1.042 76 T CA 0.839 62.839 62.100 -0.166 0.000 1.140 76 T CB -0.088 68.671 68.868 -0.183 0.000 0.870 76 T HN 0.308 nan 8.240 nan 0.000 0.445 77 E N 0.901 121.019 120.200 -0.136 0.000 2.110 77 E HA -0.048 4.302 4.350 0.000 0.000 0.193 77 E C 2.166 178.697 176.600 -0.115 0.000 0.988 77 E CA 0.496 56.819 56.400 -0.130 0.000 0.804 77 E CB -0.184 29.470 29.700 -0.077 0.000 0.745 77 E HN 0.216 nan 8.360 nan 0.000 0.458 78 L N 0.885 122.057 121.223 -0.086 0.000 2.046 78 L HA -0.162 4.178 4.340 0.000 0.000 0.208 78 L C 2.289 179.111 176.870 -0.080 0.000 1.077 78 L CA 1.758 56.562 54.840 -0.059 0.000 0.747 78 L CB -0.972 41.069 42.059 -0.031 0.000 0.896 78 L HN 0.059 nan 8.230 nan 0.000 0.432 79 A N -0.152 122.602 122.820 -0.111 0.000 1.841 79 A HA -0.194 4.126 4.320 0.000 0.000 0.214 79 A C 2.268 179.713 177.584 -0.232 0.000 1.195 79 A CA 1.422 53.378 52.037 -0.134 0.000 0.611 79 A CB -0.812 18.106 19.000 -0.138 0.000 0.835 79 A HN 0.419 nan 8.150 nan 0.000 0.443 80 L N -0.488 120.545 121.223 -0.316 0.000 2.051 80 L HA -0.302 4.038 4.340 0.000 0.000 0.214 80 L C 2.686 179.324 176.870 -0.386 0.000 1.076 80 L CA 2.069 56.607 54.840 -0.503 0.000 0.758 80 L CB -0.466 41.278 42.059 -0.526 0.000 0.890 80 L HN 0.424 nan 8.230 nan 0.000 0.433 81 K N -0.885 119.415 120.400 -0.166 0.000 2.001 81 K HA -0.131 4.189 4.320 0.000 0.000 0.208 81 K C 2.064 178.621 176.600 -0.071 0.000 1.048 81 K CA 1.844 58.101 56.287 -0.049 0.000 0.932 81 K CB -0.440 32.047 32.500 -0.022 0.000 0.715 81 K HN 0.245 nan 8.250 nan 0.000 0.437 82 T N 2.114 116.620 114.554 -0.080 0.000 2.653 82 T HA -0.189 4.161 4.350 0.000 0.000 0.268 82 T C 1.972 176.635 174.700 -0.061 0.000 1.035 82 T CA 1.686 63.756 62.100 -0.050 0.000 1.154 82 T CB -0.345 68.505 68.868 -0.029 0.000 0.862 82 T HN 0.140 nan 8.240 nan 0.000 0.441 83 I N 0.007 120.485 120.570 -0.153 0.000 2.090 83 I HA -0.116 4.054 4.170 0.000 0.000 0.236 83 I C 2.092 178.145 176.117 -0.107 0.000 1.064 83 I CA 1.361 62.567 61.300 -0.158 0.000 1.324 83 I CB -0.610 37.118 38.000 -0.453 0.000 1.044 83 I HN 0.097 nan 8.210 nan 0.000 0.399 84 F N 1.382 121.185 119.950 -0.245 0.000 2.184 84 F HA -0.284 4.243 4.527 0.000 0.000 0.301 84 F C 2.092 177.722 175.800 -0.284 0.000 1.076 84 F CA 1.558 59.292 58.000 -0.443 0.000 1.295 84 F CB -1.147 37.262 39.000 -0.986 0.000 1.026 84 F HN 0.160 nan 8.300 nan 0.000 0.494 85 D N -0.351 120.050 120.400 0.002 0.000 2.106 85 D HA -0.175 4.465 4.640 0.000 0.000 0.194 85 D C 1.090 177.396 176.300 0.009 0.000 0.988 85 D CA 1.923 55.931 54.000 0.013 0.000 0.845 85 D CB -0.174 40.628 40.800 0.004 0.000 0.990 85 D HN 0.322 nan 8.370 nan 0.000 0.448 86 C N -0.924 118.361 119.300 -0.026 0.000 2.379 86 C HA 0.657 5.117 4.460 0.000 0.000 0.476 86 C C 0.170 175.018 174.990 -0.237 0.000 1.068 86 C CA -0.760 58.180 59.018 -0.129 0.000 1.406 86 C CB -1.704 25.924 27.740 -0.187 0.000 1.496 86 C HN 0.296 nan 8.230 nan 0.000 0.551 87 F N 0.651 120.560 119.950 -0.069 0.000 2.517 87 F HA 0.339 4.867 4.527 0.000 0.000 0.456 87 F C 1.426 177.228 175.800 0.004 0.000 0.881 87 F CA 1.231 59.183 58.000 -0.079 0.000 0.672 87 F CB -0.859 38.029 39.000 -0.186 0.000 1.401 87 F HN 0.952 nan 8.300 nan 0.000 0.513 88 G N 1.576 110.510 108.800 0.223 0.000 2.645 88 G HA2 -0.300 3.660 3.960 0.000 0.000 0.246 88 G HA3 -0.300 3.660 3.960 0.000 0.000 0.246 88 G C -0.072 175.009 174.900 0.302 0.000 1.322 88 G CA -0.313 44.924 45.100 0.229 0.000 0.898 88 G HN 0.324 nan 8.290 nan 0.000 0.573 89 R N -0.239 120.460 120.500 0.332 0.000 2.630 89 R HA 0.322 4.662 4.340 0.000 0.000 0.286 89 R C 0.621 177.080 176.300 0.264 0.000 1.391 89 R CA 0.305 56.608 56.100 0.339 0.000 1.027 89 R CB -0.097 30.358 30.300 0.260 0.000 1.099 89 R HN 0.560 nan 8.270 nan 0.000 0.525 90 V N 1.174 121.265 119.914 0.295 0.000 3.284 90 V HA 0.286 4.406 4.120 0.000 0.000 0.309 90 V C -0.378 175.812 176.094 0.161 0.000 1.190 90 V CA -0.803 61.588 62.300 0.153 0.000 1.038 90 V CB 2.179 33.997 31.823 -0.009 0.000 1.198 90 V HN 0.579 nan 8.190 nan 0.000 0.465 91 E N 1.048 121.289 120.200 0.068 0.000 2.156 91 E HA 0.547 4.897 4.350 0.000 0.000 0.279 91 E C -1.752 174.849 176.600 0.002 0.000 0.965 91 E CA -0.500 55.946 56.400 0.075 0.000 0.789 91 E CB 1.247 30.994 29.700 0.078 0.000 1.098 91 E HN 0.482 nan 8.360 nan 0.000 0.397 92 I N 4.880 125.459 120.570 0.015 0.000 2.534 92 I HA 0.292 4.462 4.170 0.000 0.000 0.288 92 I C -0.985 175.061 176.117 -0.119 0.000 1.077 92 I CA -0.453 60.777 61.300 -0.116 0.000 1.051 92 I CB 1.661 39.543 38.000 -0.196 0.000 1.234 92 I HN 0.433 nan 8.210 nan 0.000 0.425 93 I N 6.720 127.105 120.570 -0.308 0.000 2.355 93 I HA 0.382 4.552 4.170 0.000 0.000 0.288 93 I C -0.362 175.264 176.117 -0.819 0.000 0.999 93 I CA -0.497 60.537 61.300 -0.442 0.000 1.163 93 I CB 1.579 39.359 38.000 -0.368 0.000 1.316 93 I HN 0.182 nan 8.210 nan 0.000 0.454 94 V N 6.997 126.549 119.914 -0.602 0.000 2.407 94 V HA 0.394 4.514 4.120 0.000 0.000 0.278 94 V C -0.145 175.550 176.094 -0.665 0.000 1.037 94 V CA -0.445 61.493 62.300 -0.605 0.000 0.900 94 V CB 0.488 32.109 31.823 -0.336 0.000 0.983 94 V HN 0.317 nan 8.190 nan 0.000 0.459 95 F N 1.474 121.176 119.950 -0.415 0.000 2.440 95 F HA 0.707 5.234 4.527 0.000 0.000 0.328 95 F C 1.329 176.903 175.800 -0.377 0.000 1.070 95 F CA -0.490 57.271 58.000 -0.398 0.000 1.011 95 F CB 1.162 39.799 39.000 -0.604 0.000 1.226 95 F HN 0.692 nan 8.300 nan 0.000 0.491 96 G N 0.372 109.127 108.800 -0.074 0.000 2.203 96 G HA2 -0.227 3.733 3.960 0.000 0.000 0.263 96 G HA3 -0.227 3.733 3.960 0.000 0.000 0.263 96 G C 0.877 175.646 174.900 -0.219 0.000 1.012 96 G CA 0.473 45.490 45.100 -0.140 0.000 0.749 96 G HN 1.110 nan 8.290 nan 0.000 0.512 97 A N -1.466 121.103 122.820 -0.418 0.000 2.167 97 A HA 0.619 4.939 4.320 0.000 0.000 0.214 97 A C 0.759 178.025 177.584 -0.530 0.000 1.151 97 A CA 0.957 52.651 52.037 -0.570 0.000 0.735 97 A CB -0.038 18.466 19.000 -0.825 0.000 0.802 97 A HN 0.589 nan 8.150 nan 0.000 0.467 98 F N -1.444 118.514 119.950 0.013 0.000 2.661 98 F HA 0.676 5.204 4.527 0.000 0.000 0.347 98 F C 0.846 176.659 175.800 0.022 0.000 1.086 98 F CA -1.181 56.832 58.000 0.022 0.000 1.016 98 F CB 0.207 39.217 39.000 0.017 0.000 1.368 98 F HN 0.304 nan 8.300 nan 0.000 0.505 99 G N 0.053 109.005 108.800 0.252 0.000 3.172 99 G HA2 0.460 4.420 3.960 0.000 0.000 0.686 99 G HA3 0.460 4.420 3.960 0.000 0.000 0.686 99 G C 0.126 175.091 174.900 0.108 0.000 1.009 99 G CA -0.253 44.930 45.100 0.139 0.000 0.787 99 G HN 1.948 nan 8.290 nan 0.000 0.559 100 G N 2.237 111.084 108.800 0.080 0.000 3.298 100 G HA2 -0.122 3.838 3.960 0.000 0.000 0.260 100 G HA3 -0.122 3.838 3.960 0.000 0.000 0.260 100 G C 0.390 175.323 174.900 0.055 0.000 1.681 100 G CA 0.464 45.603 45.100 0.065 0.000 1.094 100 G HN 1.400 nan 8.290 nan 0.000 0.575 101 R N 1.243 121.782 120.500 0.065 0.000 2.216 101 R HA 0.405 4.745 4.340 0.000 0.000 0.332 101 R C 1.527 177.866 176.300 0.064 0.000 1.056 101 R CA -0.692 55.417 56.100 0.014 0.000 0.901 101 R CB 0.822 31.046 30.300 -0.127 0.000 1.039 101 R HN 0.386 nan 8.270 nan 0.000 0.456 102 I N 3.045 123.643 120.570 0.047 0.000 2.315 102 I HA -0.304 3.866 4.170 0.000 0.000 0.251 102 I C 1.857 178.032 176.117 0.096 0.000 1.125 102 I CA 1.575 62.918 61.300 0.071 0.000 1.392 102 I CB -0.854 37.173 38.000 0.044 0.000 1.065 102 I HN 0.632 nan 8.210 nan 0.000 0.424 103 D N -0.668 119.766 120.400 0.057 0.000 2.149 103 D HA -0.157 4.483 4.640 0.000 0.000 0.201 103 D C 1.269 177.673 176.300 0.172 0.000 0.972 103 D CA 0.854 54.902 54.000 0.079 0.000 0.835 103 D CB -0.798 40.006 40.800 0.007 0.000 0.966 103 D HN 0.408 nan 8.370 nan 0.000 0.476 107 S N 0.877 116.728 115.700 0.252 0.000 2.374 107 S HA -0.166 4.304 4.470 0.000 0.000 0.227 107 S C 1.472 176.178 174.600 0.177 0.000 1.037 107 S CA 2.462 60.786 58.200 0.207 0.000 1.024 107 S CB -0.096 63.194 63.200 0.149 0.000 0.861 107 S HN 0.449 nan 8.310 nan 0.000 0.456 108 N N 1.205 119.995 118.700 0.151 0.000 2.300 108 N HA 0.109 4.849 4.740 0.000 0.000 0.179 108 N C 1.617 177.266 175.510 0.231 0.000 1.016 108 N CA 0.828 53.955 53.050 0.127 0.000 0.876 108 N CB -0.402 38.103 38.487 0.030 0.000 0.979 108 N HN 0.373 nan 8.380 nan 0.000 0.432 109 I N -0.208 120.483 120.570 0.202 0.000 2.361 109 I HA -0.159 4.011 4.170 0.000 0.000 0.251 109 I C 0.391 176.427 176.117 -0.135 0.000 1.133 109 I CA 1.171 62.493 61.300 0.037 0.000 1.413 109 I CB -0.701 37.145 38.000 -0.257 0.000 1.073 109 I HN -0.014 nan 8.210 nan 0.000 0.424 110 F N -0.146 119.964 119.950 0.267 0.000 2.855 110 F HA 0.296 4.823 4.527 0.000 0.000 0.317 110 F C 1.693 177.530 175.800 0.062 0.000 1.169 110 F CA -0.239 57.895 58.000 0.223 0.000 1.299 110 F CB -0.587 38.542 39.000 0.214 0.000 0.962 110 F HN -0.170 nan 8.300 nan 0.000 0.506 111 L N 0.960 122.223 121.223 0.067 0.000 2.043 111 L HA -0.190 4.150 4.340 0.000 0.000 0.212 111 L C -0.389 176.433 176.870 -0.079 0.000 1.075 111 L CA 1.762 56.599 54.840 -0.006 0.000 0.752 111 L CB -1.331 40.729 42.059 0.001 0.000 0.891 111 L HN 0.079 nan 8.230 nan 0.000 0.432 112 P HA -0.131 nan 4.420 nan 0.000 0.226 112 P C 1.649 178.769 177.300 -0.300 0.000 1.146 112 P CA 1.071 63.889 63.100 -0.470 0.000 0.773 112 P CB 0.070 31.033 31.700 -1.227 0.000 0.772 113 S N -1.042 114.652 115.700 -0.010 0.000 2.447 113 S HA -0.107 4.363 4.470 0.000 0.000 0.233 113 S C 0.932 175.581 174.600 0.083 0.000 1.006 113 S CA 0.446 58.755 58.200 0.182 0.000 0.957 113 S CB -0.974 62.384 63.200 0.265 0.000 0.773 113 S HN 0.207 nan 8.310 nan 0.000 0.507 114 D N 0.912 121.336 120.400 0.041 0.000 2.371 114 D HA 0.094 4.734 4.640 0.000 0.000 0.256 114 D C -1.750 174.566 176.300 0.027 0.000 1.193 114 D CA -1.859 52.161 54.000 0.034 0.000 0.881 114 D CB 1.416 42.229 40.800 0.021 0.000 1.143 114 D HN 0.024 nan 8.370 nan 0.000 0.473 115 P HA -0.191 nan 4.420 nan 0.000 0.217 115 P C 0.689 178.010 177.300 0.034 0.000 1.162 115 P CA 1.260 64.377 63.100 0.028 0.000 0.901 115 P CB 0.273 31.990 31.700 0.029 0.000 0.793 116 D N -1.307 119.127 120.400 0.056 0.000 2.144 116 D HA -0.108 4.533 4.640 0.000 0.000 0.199 116 D C 1.890 178.293 176.300 0.171 0.000 0.984 116 D CA 0.992 55.054 54.000 0.104 0.000 0.834 116 D CB -0.592 40.266 40.800 0.095 0.000 0.955 116 D HN 0.094 nan 8.370 nan 0.000 0.465 117 L N 0.839 122.137 121.223 0.124 0.000 2.179 117 L HA 0.064 4.404 4.340 0.000 0.000 0.208 117 L C 2.545 179.511 176.870 0.161 0.000 1.096 117 L CA 0.677 55.627 54.840 0.184 0.000 0.779 117 L CB -1.425 40.681 42.059 0.079 0.000 0.922 117 L HN -0.077 nan 8.230 nan 0.000 0.443 118 A N 1.223 124.051 122.820 0.014 0.000 1.896 118 A HA -0.213 4.107 4.320 0.000 0.000 0.220 118 A C 0.145 177.642 177.584 -0.145 0.000 1.206 118 A CA 2.194 54.173 52.037 -0.097 0.000 0.647 118 A CB -2.047 16.905 19.000 -0.079 0.000 0.828 118 A HN 0.323 nan 8.150 nan 0.000 0.455 119 P HA -0.015 nan 4.420 nan 0.000 0.221 119 P C -0.028 176.844 177.300 -0.713 0.000 1.145 119 P CA 0.838 63.634 63.100 -0.506 0.000 0.795 119 P CB -0.029 31.249 31.700 -0.704 0.000 0.775 123 C N 1.325 120.627 119.300 0.004 0.000 2.590 123 C HA 0.285 4.745 4.460 0.000 0.000 0.272 123 C C 0.743 175.936 174.990 0.338 0.000 1.338 123 C CA 0.035 59.198 59.018 0.242 0.000 1.746 123 C CB -0.806 27.223 27.740 0.481 0.000 2.020 123 C HN 0.286 nan 8.230 nan 0.000 0.531 124 F N 0.198 120.287 119.950 0.232 0.000 2.520 124 F HA 0.752 5.279 4.527 0.000 0.000 0.322 124 F C -0.480 175.390 175.800 0.116 0.000 1.103 124 F CA -1.140 56.950 58.000 0.150 0.000 0.926 124 F CB 0.779 39.883 39.000 0.174 0.000 1.154 124 F HN -0.240 nan 8.300 nan 0.000 0.453 125 K N 3.328 123.798 120.400 0.117 0.000 2.328 125 K HA 0.608 4.928 4.320 0.000 0.000 0.246 125 K C -1.567 175.029 176.600 -0.006 0.000 0.955 125 K CA -1.097 55.178 56.287 -0.020 0.000 0.817 125 K CB 2.401 34.867 32.500 -0.057 0.000 1.208 125 K HN 0.463 nan 8.250 nan 0.000 0.432 126 L N 2.574 123.781 121.223 -0.026 0.000 2.296 126 L HA 0.492 4.832 4.340 0.000 0.000 0.286 126 L C -0.157 176.743 176.870 0.050 0.000 1.023 126 L CA -0.385 54.431 54.840 -0.039 0.000 0.812 126 L CB 0.999 43.089 42.059 0.052 0.000 1.223 126 L HN 0.633 nan 8.230 nan 0.000 0.421 127 R N 2.620 123.141 120.500 0.035 0.000 2.867 127 R HA 0.763 5.103 4.340 0.000 0.000 0.268 127 R C -1.314 175.218 176.300 0.388 0.000 1.014 127 R CA -0.372 55.874 56.100 0.243 0.000 0.946 127 R CB 2.114 32.608 30.300 0.323 0.000 1.208 127 R HN 0.791 nan 8.270 nan 0.000 0.477 128 D N -0.039 120.571 120.400 0.349 0.000 2.879 128 D HA 0.030 4.670 4.640 0.000 0.000 0.346 128 D C 0.180 176.390 176.300 -0.149 0.000 1.390 128 D CA -0.505 53.679 54.000 0.306 0.000 0.838 128 D CB 0.180 41.217 40.800 0.394 0.000 1.416 128 D HN 0.377 nan 8.370 nan 0.000 0.493 129 E N 0.101 120.228 120.200 -0.122 0.000 2.095 129 E HA -0.261 4.089 4.350 0.000 0.000 0.212 129 E C 0.983 177.397 176.600 -0.310 0.000 1.044 129 E CA 3.087 59.313 56.400 -0.290 0.000 0.857 129 E CB -0.209 29.461 29.700 -0.050 0.000 0.764 129 E HN 0.575 nan 8.360 nan 0.000 0.462 130 Q N -0.520 119.190 119.800 -0.150 0.000 2.129 130 Q HA 0.410 4.750 4.340 0.000 0.000 0.274 130 Q C -0.901 175.049 176.000 -0.083 0.000 0.854 130 Q CA -0.383 55.351 55.803 -0.114 0.000 1.123 130 Q CB 0.408 29.104 28.738 -0.072 0.000 1.226 130 Q HN -0.006 nan 8.270 nan 0.000 0.454 131 N N 0.724 119.386 118.700 -0.064 0.000 2.494 131 N HA 0.610 5.350 4.740 0.000 0.000 0.270 131 N C -2.177 173.350 175.510 0.029 0.000 1.285 131 N CA -0.755 52.270 53.050 -0.041 0.000 0.812 131 N CB 2.230 40.646 38.487 -0.117 0.000 1.557 131 N HN 0.113 nan 8.380 nan 0.000 0.487 132 L N 1.524 122.752 121.223 0.008 0.000 2.580 132 L HA 0.558 4.898 4.340 0.000 0.000 0.266 132 L C -1.893 174.952 176.870 -0.042 0.000 0.955 132 L CA -0.598 54.254 54.840 0.020 0.000 0.886 132 L CB 1.379 43.441 42.059 0.005 0.000 1.263 132 L HN 0.398 nan 8.230 nan 0.000 0.406 133 V N 4.517 124.397 119.914 -0.057 0.000 2.384 133 V HA 0.532 4.652 4.120 0.000 0.000 0.287 133 V C -0.098 175.714 176.094 -0.469 0.000 1.020 133 V CA -0.612 61.545 62.300 -0.238 0.000 0.850 133 V CB 1.818 33.538 31.823 -0.171 0.000 0.987 133 V HN 0.729 nan 8.190 nan 0.000 0.436 134 E N 3.403 123.303 120.200 -0.501 0.000 2.256 134 E HA 0.672 5.022 4.350 0.000 0.000 0.267 134 E C -1.720 174.503 176.600 -0.628 0.000 0.892 134 E CA -0.634 55.462 56.400 -0.506 0.000 0.775 134 E CB 2.591 32.236 29.700 -0.091 0.000 1.207 134 E HN 0.522 nan 8.360 nan 0.000 0.420 135 F N 1.607 121.390 119.950 -0.278 0.000 2.482 135 F HA 0.489 5.016 4.527 0.000 0.000 0.331 135 F C -0.622 174.942 175.800 -0.393 0.000 1.115 135 F CA -0.694 57.193 58.000 -0.188 0.000 0.955 135 F CB 0.831 39.632 39.000 -0.332 0.000 1.136 135 F HN 0.303 nan 8.300 nan 0.000 0.452 136 F N 3.022 123.094 119.950 0.204 0.000 2.540 136 F HA 0.620 5.147 4.527 0.000 0.000 0.317 136 F C -2.308 173.525 175.800 0.055 0.000 1.104 136 F CA -2.472 55.530 58.000 0.003 0.000 0.913 136 F CB 1.755 40.649 39.000 -0.176 0.000 1.170 136 F HN 0.241 nan 8.300 nan 0.000 0.450 137 P HA 0.233 nan 4.420 nan 0.000 0.282 137 P C -0.729 176.771 177.300 0.334 0.000 1.286 137 P CA -0.342 62.909 63.100 0.252 0.000 0.777 137 P CB 0.440 32.262 31.700 0.205 0.000 1.184 138 A N -0.219 122.772 122.820 0.285 0.000 2.409 138 A HA 0.525 4.845 4.320 0.000 0.000 0.246 138 A C 0.735 178.493 177.584 0.290 0.000 1.099 138 A CA 0.851 53.040 52.037 0.253 0.000 0.789 138 A CB -1.324 17.774 19.000 0.164 0.000 1.053 138 A HN 0.829 nan 8.150 nan 0.000 0.503 139 G N -0.801 108.111 108.800 0.186 0.000 2.655 139 G HA2 -0.016 3.944 3.960 0.000 0.000 0.680 139 G HA3 -0.016 3.944 3.960 0.000 0.000 0.680 139 G C -0.484 174.423 174.900 0.012 0.000 1.302 139 G CA -0.135 45.001 45.100 0.060 0.000 0.872 139 G HN 0.981 nan 8.290 nan 0.000 0.540 140 Q N -0.018 119.670 119.800 -0.187 0.000 2.327 140 Q HA 0.591 4.932 4.340 0.000 0.000 0.254 140 Q C -0.014 175.637 176.000 -0.582 0.000 0.952 140 Q CA 0.165 55.810 55.803 -0.264 0.000 0.884 140 Q CB 0.672 29.282 28.738 -0.213 0.000 1.224 140 Q HN 0.650 nan 8.270 nan 0.000 0.422 141 H N -0.271 118.480 119.070 -0.532 0.000 2.942 141 H HA 0.434 4.990 4.556 0.000 0.000 0.316 141 H C -1.101 173.774 175.328 -0.754 0.000 1.323 141 H CA -0.685 54.960 56.048 -0.672 0.000 1.144 141 H CB 1.541 30.691 29.762 -1.020 0.000 1.866 141 H HN 0.416 nan 8.280 nan 0.000 0.545 142 Q N 0.678 120.262 119.800 -0.360 0.000 2.377 142 Q HA 0.560 4.901 4.340 0.000 0.000 0.279 142 Q C -1.494 174.587 176.000 0.135 0.000 1.049 142 Q CA -0.741 55.003 55.803 -0.099 0.000 0.825 142 Q CB 3.737 32.469 28.738 -0.010 0.000 1.401 142 Q HN 0.478 nan 8.270 nan 0.000 0.404 143 I N 0.581 121.355 120.570 0.339 0.000 2.656 143 I HA 0.318 4.488 4.170 0.000 0.000 0.292 143 I C -1.145 175.209 176.117 0.395 0.000 1.144 143 I CA -0.388 61.144 61.300 0.386 0.000 1.038 143 I CB 1.923 40.194 38.000 0.451 0.000 1.244 143 I HN 0.563 nan 8.210 nan 0.000 0.420 144 E N 5.935 126.287 120.200 0.254 0.000 2.231 144 E HA 0.194 4.544 4.350 0.000 0.000 0.277 144 E C -0.979 175.561 176.600 -0.100 0.000 0.999 144 E CA -0.676 55.791 56.400 0.111 0.000 0.827 144 E CB 1.723 31.454 29.700 0.051 0.000 1.101 144 E HN 0.518 nan 8.360 nan 0.000 0.393 145 Q N 1.578 120.998 119.800 -0.634 0.000 2.274 145 Q HA 0.145 4.485 4.340 0.000 0.000 0.280 145 Q C -0.657 175.111 176.000 -0.388 0.000 1.047 145 Q CA -0.370 54.836 55.803 -0.995 0.000 0.907 145 Q CB 0.635 28.402 28.738 -1.619 0.000 1.171 145 Q HN 0.587 nan 8.270 nan 0.000 0.381 146 A N 3.475 126.160 122.820 -0.225 0.000 2.531 146 A HA 0.015 4.335 4.320 0.000 0.000 0.236 146 A C 1.312 178.821 177.584 -0.125 0.000 1.062 146 A CA 0.380 52.351 52.037 -0.109 0.000 0.760 146 A CB 0.208 19.177 19.000 -0.052 0.000 0.995 146 A HN 0.997 nan 8.150 nan 0.000 0.501 147 T N 0.079 114.586 114.554 -0.078 0.000 2.833 147 T HA -0.098 4.252 4.350 0.000 0.000 0.269 147 T C 0.599 175.261 174.700 -0.063 0.000 1.054 147 T CA 1.686 63.744 62.100 -0.070 0.000 1.135 147 T CB -0.349 68.496 68.868 -0.038 0.000 0.869 147 T HN 0.683 nan 8.240 nan 0.000 0.466 151 Y N 0.262 120.597 120.300 0.058 0.000 2.568 151 Y HA 0.820 5.370 4.550 0.000 0.000 0.327 151 Y C -0.149 175.781 175.900 0.050 0.000 1.163 151 Y CA -1.023 57.114 58.100 0.062 0.000 1.219 151 Y CB 1.835 40.298 38.460 0.006 0.000 1.308 151 Y HN 0.138 nan 8.280 nan 0.000 0.503 152 I N 0.354 121.017 120.570 0.156 0.000 2.775 152 I HA 0.552 4.722 4.170 0.000 0.000 0.295 152 I C -1.553 174.408 176.117 -0.260 0.000 1.287 152 I CA -0.218 61.027 61.300 -0.093 0.000 1.029 152 I CB 1.687 39.613 38.000 -0.123 0.000 1.282 152 I HN 0.653 nan 8.210 nan 0.000 0.426 153 S N 5.563 120.977 115.700 -0.477 0.000 2.541 153 S HA 0.724 5.194 4.470 0.000 0.000 0.280 153 S C -1.062 173.148 174.600 -0.651 0.000 1.112 153 S CA -0.531 57.434 58.200 -0.392 0.000 0.925 153 S CB 1.696 64.780 63.200 -0.193 0.000 1.067 153 S HN 0.436 nan 8.310 nan 0.000 0.479 157 A N 1.790 124.550 122.820 -0.100 0.000 2.023 157 A HA -0.194 4.127 4.320 0.000 0.000 0.223 157 A C 1.127 178.624 177.584 -0.145 0.000 1.180 157 A CA 2.256 54.206 52.037 -0.146 0.000 0.659 157 A CB -0.255 18.287 19.000 -0.764 0.000 0.817 157 A HN 0.749 nan 8.150 nan 0.000 0.466 158 N N -2.414 116.220 118.700 -0.110 0.000 2.451 158 N HA 0.309 5.050 4.740 0.000 0.000 0.271 158 N C 0.740 176.240 175.510 -0.018 0.000 1.410 158 N CA 0.811 53.819 53.050 -0.070 0.000 0.884 158 N CB 0.956 39.410 38.487 -0.055 0.000 1.332 158 N HN 0.638 nan 8.380 nan 0.000 0.498 159 G N 0.399 109.202 108.800 0.005 0.000 2.175 159 G HA2 -0.269 3.691 3.960 0.000 0.000 0.244 159 G HA3 -0.269 3.691 3.960 0.000 0.000 0.244 159 G C 0.407 175.364 174.900 0.094 0.000 0.982 159 G CA 0.085 45.210 45.100 0.042 0.000 0.641 159 G HN 0.589 nan 8.290 nan 0.000 0.527 160 A N -0.035 122.839 122.820 0.089 0.000 2.466 160 A HA 0.537 4.858 4.320 0.000 0.000 0.238 160 A C 0.406 178.108 177.584 0.197 0.000 1.074 160 A CA 0.220 52.336 52.037 0.131 0.000 0.774 160 A CB 0.089 19.148 19.000 0.099 0.000 1.015 160 A HN 0.617 nan 8.150 nan 0.000 0.498 161 H N -0.006 119.090 119.070 0.043 0.000 2.683 161 H HA 0.441 4.997 4.556 0.000 0.000 0.339 161 H C -0.013 175.377 175.328 0.104 0.000 1.081 161 H CA 0.320 56.404 56.048 0.061 0.000 1.432 161 H CB 0.455 30.140 29.762 -0.129 0.000 1.462 161 H HN 0.504 nan 8.280 nan 0.000 0.557 162 L N 1.569 122.907 121.223 0.192 0.000 2.375 162 L HA 0.388 4.728 4.340 0.000 0.000 0.268 162 L C 0.219 177.114 176.870 0.041 0.000 1.058 162 L CA -0.496 54.392 54.840 0.080 0.000 0.803 162 L CB 1.448 43.485 42.059 -0.037 0.000 1.212 162 L HN 0.472 nan 8.230 nan 0.000 0.451 163 S N 2.431 118.112 115.700 -0.032 0.000 2.647 163 S HA 0.719 5.189 4.470 0.000 0.000 0.300 163 S C -0.914 173.591 174.600 -0.159 0.000 1.129 163 S CA -0.451 57.715 58.200 -0.057 0.000 1.029 163 S CB 0.576 63.763 63.200 -0.021 0.000 1.007 163 S HN 0.387 nan 8.310 nan 0.000 0.484 164 I N 4.148 124.598 120.570 -0.200 0.000 2.512 164 I HA 0.452 4.622 4.170 0.000 0.000 0.287 164 I C -0.616 175.408 176.117 -0.155 0.000 1.069 164 I CA -0.529 60.603 61.300 -0.279 0.000 1.056 164 I CB 2.114 39.860 38.000 -0.423 0.000 1.229 164 I HN 0.501 nan 8.210 nan 0.000 0.429 165 Q N 3.892 123.619 119.800 -0.122 0.000 2.456 165 Q HA 0.429 4.769 4.340 0.000 0.000 0.283 165 Q C -0.947 175.021 176.000 -0.054 0.000 1.084 165 Q CA -0.865 54.896 55.803 -0.069 0.000 0.801 165 Q CB 2.365 31.073 28.738 -0.051 0.000 1.434 165 Q HN 0.583 nan 8.270 nan 0.000 0.419 166 D N -1.536 118.842 120.400 -0.037 0.000 3.077 166 D HA -0.166 4.474 4.640 0.000 0.000 0.212 166 D C -0.745 175.534 176.300 -0.035 0.000 1.125 166 D CA 1.436 55.423 54.000 -0.022 0.000 0.970 166 D CB -1.139 39.661 40.800 -0.000 0.000 1.110 166 D HN 0.580 nan 8.370 nan 0.000 0.419 167 A N -0.131 122.653 122.820 -0.061 0.000 2.288 167 A HA 0.531 4.851 4.320 0.000 0.000 0.328 167 A C 1.300 178.846 177.584 -0.062 0.000 1.123 167 A CA 0.026 52.010 52.037 -0.088 0.000 0.861 167 A CB 1.508 20.458 19.000 -0.082 0.000 1.272 167 A HN -0.031 nan 8.150 nan 0.000 0.490 168 K N -0.939 119.420 120.400 -0.069 0.000 2.113 168 K HA -0.137 4.183 4.320 0.000 0.000 0.208 168 K C -0.800 175.588 176.600 -0.353 0.000 1.047 168 K CA 1.531 57.697 56.287 -0.203 0.000 0.928 168 K CB -0.221 32.152 32.500 -0.212 0.000 0.716 168 K HN 0.630 nan 8.250 nan 0.000 0.446 169 Y N 0.761 121.063 120.300 0.003 0.000 2.350 169 Y HA 0.302 4.853 4.550 0.000 0.000 0.338 169 Y C -0.695 175.198 175.900 -0.013 0.000 0.961 169 Y CA -0.972 57.135 58.100 0.012 0.000 1.100 169 Y CB 1.926 40.415 38.460 0.049 0.000 1.179 169 Y HN -0.082 nan 8.280 nan 0.000 0.454 170 E N 2.898 123.162 120.200 0.108 0.000 2.191 170 E HA 0.427 4.777 4.350 0.000 0.000 0.274 170 E C -1.438 175.173 176.600 0.018 0.000 0.948 170 E CA -1.107 55.308 56.400 0.025 0.000 0.802 170 E CB 2.182 31.883 29.700 0.001 0.000 1.137 170 E HN 0.384 nan 8.360 nan 0.000 0.397 171 L N 3.480 124.656 121.223 -0.078 0.000 2.335 171 L HA 0.265 4.605 4.340 0.000 0.000 0.268 171 L C -0.609 176.251 176.870 -0.017 0.000 1.037 171 L CA -0.093 54.666 54.840 -0.134 0.000 0.895 171 L CB 0.649 42.423 42.059 -0.475 0.000 1.266 171 L HN 0.521 nan 8.230 nan 0.000 0.439 172 T N -0.613 113.987 114.554 0.077 0.000 2.925 172 T HA 0.350 4.700 4.350 0.000 0.000 0.285 172 T C 0.984 175.814 174.700 0.218 0.000 1.021 172 T CA -0.555 61.614 62.100 0.115 0.000 1.042 172 T CB 1.338 70.246 68.868 0.067 0.000 1.037 172 T HN 0.532 nan 8.240 nan 0.000 0.481 173 E N 1.442 121.744 120.200 0.169 0.000 2.393 173 E HA -0.236 4.114 4.350 0.000 0.000 0.201 173 E C 0.854 177.542 176.600 0.146 0.000 1.025 173 E CA 1.291 57.774 56.400 0.137 0.000 0.856 173 E CB -0.382 29.335 29.700 0.028 0.000 0.771 173 E HN 0.924 nan 8.360 nan 0.000 0.526 174 E N 1.654 121.934 120.200 0.134 0.000 2.057 174 E HA -0.071 4.279 4.350 0.000 0.000 0.190 174 E C 1.556 178.242 176.600 0.143 0.000 0.969 174 E CA 1.043 57.508 56.400 0.110 0.000 0.812 174 E CB -0.177 29.567 29.700 0.072 0.000 0.777 174 E HN 0.316 nan 8.360 nan 0.000 0.455 175 N N 0.442 119.238 118.700 0.160 0.000 2.268 175 N HA -0.087 4.653 4.740 0.000 0.000 0.204 175 N C -0.506 175.168 175.510 0.274 0.000 1.124 175 N CA -0.240 52.911 53.050 0.167 0.000 0.838 175 N CB -0.319 38.239 38.487 0.119 0.000 0.994 175 N HN 0.096 nan 8.380 nan 0.000 0.489 176 Y N 1.763 122.164 120.300 0.170 0.000 2.683 176 Y HA 0.196 4.746 4.550 0.000 0.000 0.340 176 Y C -0.101 175.987 175.900 0.314 0.000 1.245 176 Y CA 0.265 58.479 58.100 0.189 0.000 1.485 176 Y CB 0.199 38.718 38.460 0.099 0.000 1.328 176 Y HN 0.146 nan 8.280 nan 0.000 0.603 177 F N 1.841 121.684 119.950 -0.179 0.000 2.654 177 F HA 0.412 4.939 4.527 -0.000 0.000 0.308 177 F C -1.461 174.286 175.800 -0.089 0.000 1.108 177 F CA -1.468 56.524 58.000 -0.014 0.000 0.957 177 F CB 1.103 40.091 39.000 -0.020 0.000 1.309 177 F HN 0.346 nan 8.300 nan 0.000 0.446 178 Q N 3.031 122.838 119.800 0.012 0.000 2.286 178 Q HA 0.446 4.787 4.340 0.000 0.000 0.257 178 Q C -1.005 174.842 176.000 -0.255 0.000 0.941 178 Q CA -0.194 55.551 55.803 -0.096 0.000 0.912 178 Q CB 1.109 29.873 28.738 0.044 0.000 1.192 178 Q HN 0.588 nan 8.270 nan 0.000 0.410 179 K N 2.319 122.443 120.400 -0.461 0.000 2.578 179 K HA 0.090 4.410 4.320 0.000 0.000 0.269 179 K C -0.322 175.921 176.600 -0.596 0.000 0.941 179 K CA -0.522 55.400 56.287 -0.607 0.000 0.847 179 K CB 1.535 33.401 32.500 -1.058 0.000 1.397 179 K HN 0.287 nan 8.250 nan 0.000 0.422 180 K N 1.298 121.473 120.400 -0.375 0.000 2.186 180 K HA 0.234 4.554 4.320 0.000 0.000 0.202 180 K C 0.597 177.059 176.600 -0.229 0.000 1.052 180 K CA 0.814 56.970 56.287 -0.220 0.000 0.965 180 K CB 0.292 32.727 32.500 -0.108 0.000 0.746 180 K HN 0.608 nan 8.250 nan 0.000 0.457 181 I N 1.159 121.524 120.570 -0.341 0.000 2.529 181 I HA 0.236 4.406 4.170 0.000 0.000 0.284 181 I C -1.601 174.330 176.117 -0.309 0.000 1.088 181 I CA -1.042 60.125 61.300 -0.223 0.000 1.062 181 I CB 0.904 38.849 38.000 -0.092 0.000 1.218 181 I HN -0.021 nan 8.210 nan 0.000 0.442 182 Y N 6.500 126.760 120.300 -0.066 0.000 2.539 182 Y HA 0.309 4.859 4.550 -0.000 0.000 0.352 182 Y C 1.093 176.965 175.900 -0.046 0.000 1.004 182 Y CA -0.129 57.938 58.100 -0.055 0.000 1.278 182 Y CB 0.566 38.999 38.460 -0.045 0.000 1.136 182 Y HN 0.589 nan 8.280 nan 0.000 0.528 183 S N -0.042 115.663 115.700 0.009 0.000 2.786 183 S HA 0.562 5.032 4.470 0.000 0.000 0.307 183 S C 0.455 175.017 174.600 -0.064 0.000 1.121 183 S CA -0.462 57.709 58.200 -0.048 0.000 0.975 183 S CB 1.377 64.515 63.200 -0.104 0.000 1.220 183 S HN 0.606 nan 8.310 nan 0.000 0.550 184 S N 0.378 116.026 115.700 -0.085 0.000 3.587 184 S HA -0.142 4.328 4.470 0.000 0.000 0.337 184 S C -0.016 174.669 174.600 0.142 0.000 1.119 184 S CA 0.759 58.911 58.200 -0.079 0.000 0.976 184 S CB -2.114 60.964 63.200 -0.202 0.000 0.922 184 S HN 0.799 nan 8.310 nan 0.000 0.503 185 N N 1.861 120.665 118.700 0.173 0.000 2.458 185 N HA 0.465 5.205 4.740 0.000 0.000 0.271 185 N C 0.050 175.719 175.510 0.265 0.000 1.210 185 N CA -0.202 53.009 53.050 0.267 0.000 0.978 185 N CB 0.904 39.515 38.487 0.207 0.000 1.206 185 N HN 0.638 nan 8.380 nan 0.000 0.536 186 E N -0.326 119.993 120.200 0.199 0.000 2.446 186 E HA 0.390 4.740 4.350 0.000 0.000 0.269 186 E C -1.030 175.560 176.600 -0.016 0.000 0.977 186 E CA -0.677 55.798 56.400 0.125 0.000 0.854 186 E CB 1.066 30.836 29.700 0.116 0.000 1.545 186 E HN 0.315 nan 8.360 nan 0.000 0.448 187 F N 0.104 120.066 119.950 0.021 0.000 2.497 187 F HA 0.430 4.957 4.527 0.001 0.000 0.331 187 F C 0.765 176.565 175.800 0.000 0.000 1.060 187 F CA -0.848 57.166 58.000 0.024 0.000 0.989 187 F CB 1.603 40.612 39.000 0.016 0.000 1.245 187 F HN 0.133 nan 8.300 nan 0.000 0.486 188 K N 1.317 121.831 120.400 0.190 0.000 3.271 188 K HA 0.140 4.460 4.320 0.000 0.000 0.192 188 K C -1.200 175.456 176.600 0.093 0.000 1.108 188 K CA -0.131 56.212 56.287 0.094 0.000 0.902 188 K CB 0.393 32.914 32.500 0.034 0.000 0.889 188 K HN 0.645 nan 8.250 nan 0.000 0.520 189 D N 1.522 121.990 120.400 0.113 0.000 3.041 189 D HA -0.174 4.466 4.640 0.000 0.000 0.220 189 D C -0.364 175.987 176.300 0.085 0.000 1.157 189 D CA 1.417 55.461 54.000 0.073 0.000 0.876 189 D CB -0.788 40.035 40.800 0.039 0.000 1.107 189 D HN 0.629 nan 8.370 nan 0.000 0.422 190 K N -1.702 118.783 120.400 0.142 0.000 2.546 190 K HA 0.639 4.959 4.320 0.000 0.000 0.264 190 K C -3.402 173.327 176.600 0.215 0.000 0.937 190 K CA -1.796 54.570 56.287 0.132 0.000 0.833 190 K CB 2.032 34.584 32.500 0.086 0.000 1.378 190 K HN -0.353 nan 8.250 nan 0.000 0.432 191 P HA 0.039 nan 4.420 nan 0.000 0.265 191 P C -0.625 176.799 177.300 0.206 0.000 1.187 191 P CA 0.127 63.365 63.100 0.230 0.000 0.766 191 P CB 0.383 32.169 31.700 0.144 0.000 0.820 192 I N 2.516 123.243 120.570 0.262 0.000 2.440 192 I HA 0.205 4.376 4.170 0.000 0.000 0.294 192 I C -0.122 176.090 176.117 0.157 0.000 0.995 192 I CA -0.410 60.974 61.300 0.141 0.000 1.306 192 I CB 0.966 38.998 38.000 0.054 0.000 1.407 192 I HN 0.224 nan 8.210 nan 0.000 0.501 193 C N 6.920 126.243 119.300 0.039 0.000 2.271 193 C HA 0.567 5.027 4.460 0.000 0.000 0.323 193 C C -0.274 174.663 174.990 -0.088 0.000 1.245 193 C CA -0.592 58.388 59.018 -0.063 0.000 1.548 193 C CB -0.918 26.774 27.740 -0.080 0.000 2.214 193 C HN 0.546 nan 8.230 nan 0.000 0.477 194 F N 1.874 121.677 119.950 -0.245 0.000 2.551 194 F HA 0.879 5.406 4.527 0.000 0.000 0.316 194 F C -0.107 175.612 175.800 -0.135 0.000 1.089 194 F CA -0.931 56.864 58.000 -0.340 0.000 0.915 194 F CB 1.081 39.668 39.000 -0.689 0.000 1.186 194 F HN 0.468 nan 8.300 nan 0.000 0.456 195 S N 1.882 117.562 115.700 -0.033 0.000 2.579 195 S HA 0.864 5.334 4.470 0.000 0.000 0.272 195 S C -1.769 172.884 174.600 0.088 0.000 1.141 195 S CA -0.862 57.346 58.200 0.013 0.000 0.843 195 S CB 1.664 64.838 63.200 -0.043 0.000 1.122 195 S HN 1.422 nan 8.310 nan 0.000 0.468 196 V N 0.895 120.883 119.914 0.124 0.000 2.851 196 V HA 0.737 4.857 4.120 0.000 0.000 0.307 196 V C 0.795 176.953 176.094 0.107 0.000 1.129 196 V CA -0.011 62.365 62.300 0.126 0.000 0.932 196 V CB 1.493 33.414 31.823 0.163 0.000 1.024 196 V HN 1.413 nan 8.190 nan 0.000 0.426 197 A N 4.643 127.511 122.820 0.080 0.000 1.828 197 A HA 0.119 4.439 4.320 0.000 0.000 0.215 197 A C 1.385 179.012 177.584 0.071 0.000 1.203 197 A CA 1.765 53.836 52.037 0.058 0.000 0.614 197 A CB -0.584 18.435 19.000 0.031 0.000 0.844 197 A HN 1.595 nan 8.150 nan 0.000 0.445 198 S N -2.803 112.941 115.700 0.073 0.000 2.758 198 S HA 0.586 5.056 4.470 0.000 0.000 0.292 198 S C 0.893 175.555 174.600 0.104 0.000 1.131 198 S CA 0.285 58.532 58.200 0.078 0.000 0.997 198 S CB 0.803 64.037 63.200 0.056 0.000 1.111 198 S HN 2.252 nan 8.310 nan 0.000 0.552 199 G N 0.398 109.268 108.800 0.116 0.000 2.578 199 G HA2 -0.153 3.807 3.960 0.000 0.000 0.284 199 G HA3 -0.153 3.807 3.960 0.000 0.000 0.284 199 G C -0.422 174.631 174.900 0.256 0.000 1.283 199 G CA 0.804 46.000 45.100 0.159 0.000 0.944 199 G HN 2.005 nan 8.290 nan 0.000 0.558 200 Y N -3.425 116.962 120.300 0.146 0.000 2.773 200 Y HA 0.833 5.384 4.550 0.001 0.000 0.323 200 Y C -0.080 175.962 175.900 0.237 0.000 1.183 200 Y CA -1.163 57.046 58.100 0.182 0.000 1.144 200 Y CB 1.022 39.577 38.460 0.159 0.000 1.340 200 Y HN 0.763 nan 8.280 nan 0.000 0.531 201 V N 1.121 121.342 119.914 0.512 0.000 2.823 201 V HA 0.511 4.632 4.120 0.000 0.000 0.312 201 V C -1.037 175.390 176.094 0.554 0.000 1.072 201 V CA -1.012 61.528 62.300 0.399 0.000 0.937 201 V CB 1.892 33.970 31.823 0.424 0.000 1.013 201 V HN 0.668 nan 8.190 nan 0.000 0.430 202 V N 4.287 124.419 119.914 0.365 0.000 2.275 202 V HA 0.315 4.435 4.120 0.000 0.000 0.272 202 V C -0.112 176.007 176.094 0.041 0.000 1.028 202 V CA -0.512 61.964 62.300 0.292 0.000 0.810 202 V CB 1.369 33.328 31.823 0.226 0.000 1.043 202 V HN 0.611 nan 8.190 nan 0.000 0.453 203 V N 6.774 126.672 119.914 -0.026 0.000 2.488 203 V HA 0.425 4.545 4.120 0.000 0.000 0.277 203 V C 0.018 175.954 176.094 -0.263 0.000 1.046 203 V CA -0.033 62.129 62.300 -0.229 0.000 0.986 203 V CB 1.233 32.965 31.823 -0.152 0.000 0.989 203 V HN 0.661 nan 8.190 nan 0.000 0.475 204 I N 5.167 125.546 120.570 -0.319 0.000 2.439 204 I HA 0.413 4.583 4.170 0.000 0.000 0.285 204 I C -0.194 175.803 176.117 -0.201 0.000 1.021 204 I CA -0.385 60.777 61.300 -0.230 0.000 1.091 204 I CB 1.653 39.530 38.000 -0.206 0.000 1.242 204 I HN 0.544 nan 8.210 nan 0.000 0.439 205 Q N 4.167 123.894 119.800 -0.121 0.000 2.282 205 Q HA 0.664 5.004 4.340 0.000 0.000 0.260 205 Q C -0.508 175.474 176.000 -0.030 0.000 0.964 205 Q CA -0.522 55.251 55.803 -0.050 0.000 0.880 205 Q CB 3.060 31.790 28.738 -0.014 0.000 1.286 205 Q HN 0.662 nan 8.270 nan 0.000 0.445 206 T N 0.539 115.109 114.554 0.028 0.000 2.821 206 T HA 0.544 4.894 4.350 0.000 0.000 0.306 206 T C -1.624 173.158 174.700 0.136 0.000 1.313 206 T CA -0.596 61.522 62.100 0.030 0.000 1.012 206 T CB 1.656 70.506 68.868 -0.030 0.000 1.298 206 T HN 0.726 nan 8.240 nan 0.000 0.502 207 K N 1.284 121.740 120.400 0.094 0.000 2.137 207 K HA 0.836 5.156 4.320 0.000 0.000 0.251 207 K C -1.073 175.589 176.600 0.103 0.000 1.048 207 K CA -0.731 55.650 56.287 0.155 0.000 0.873 207 K CB 0.629 33.161 32.500 0.054 0.000 1.442 207 K HN 0.650 nan 8.250 nan 0.000 0.467 208 D N 0.000 120.459 120.400 0.099 0.000 6.856 208 D HA 0.000 4.640 4.640 0.000 0.000 0.175 208 D CA 0.000 54.031 54.000 0.051 0.000 0.868 208 D CB 0.000 40.804 40.800 0.007 0.000 0.688 208 D HN 0.000 nan 8.370 nan 0.000 0.683