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 2mev_1_1 DATA FIRST_RESID 1 DATA SEQUENCE GVENAEKGVT ENTDATADFV AQPVYLPENQ TKVAFFYDRS SPIGAFAVKS DATA SEQUENCE GSLESGFAPF SNKACPNSVI LTPGPQFDPA YDQLRPQRLT EIWGNGNEET DATA SEQUENCE SEVFPLKTKQ DYSFCLFSPF VYYKCDLEVT LSPHTSGAHG LLVRWCPTGT DATA SEQUENCE PTKPTTQVLH EVSSLSEGRT PQVYSAGPGT SNQISFVVPY NSPLSVLPAV DATA SEQUENCE WYNGHKRFDN TGDLGIAPNS DFGTLFFAGT KPDIKFTVYL RYKNMRVFCP DATA SEQUENCE RPTVFFPWPT SGDKIDMT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.871 174.900 -0.048 0.000 0.946 1 G CA 0.000 45.053 45.100 -0.078 0.000 0.502 2 V N 1.060 120.950 119.914 -0.040 0.000 2.775 2 V HA 0.650 4.770 4.120 0.000 0.000 0.299 2 V C 0.482 176.563 176.094 -0.021 0.000 1.062 2 V CA 0.486 62.771 62.300 -0.026 0.000 1.063 2 V CB 1.564 33.372 31.823 -0.024 0.000 0.994 2 V HN 1.067 nan 8.190 nan 0.000 0.483 3 E N 3.956 124.147 120.200 -0.015 0.000 2.456 3 E HA 0.444 4.794 4.350 0.000 0.000 0.278 3 E C -1.383 175.213 176.600 -0.006 0.000 1.034 3 E CA -0.667 55.727 56.400 -0.011 0.000 0.846 3 E CB 1.701 31.395 29.700 -0.010 0.000 1.460 3 E HN 0.486 nan 8.360 nan 0.000 0.463 4 N N 0.974 119.672 118.700 -0.004 0.000 2.690 4 N HA 0.334 5.075 4.740 0.000 0.000 0.255 4 N C -0.569 174.941 175.510 0.001 0.000 1.195 4 N CA 0.260 53.309 53.050 -0.002 0.000 0.790 4 N CB 1.550 40.036 38.487 -0.002 0.000 1.216 4 N HN 0.540 nan 8.380 nan 0.000 0.528 5 A N 1.032 123.853 122.820 0.002 0.000 2.178 5 A HA -0.130 4.190 4.320 0.000 0.000 0.218 5 A C 1.674 179.261 177.584 0.005 0.000 1.157 5 A CA 1.241 53.281 52.037 0.005 0.000 0.689 5 A CB -0.017 18.987 19.000 0.006 0.000 0.787 5 A HN 0.446 nan 8.150 nan 0.000 0.465 6 E N 0.402 120.604 120.200 0.004 0.000 2.204 6 E HA -0.154 4.196 4.350 0.000 0.000 0.195 6 E C 1.716 178.319 176.600 0.006 0.000 0.990 6 E CA 1.317 57.720 56.400 0.005 0.000 0.821 6 E CB -0.217 29.485 29.700 0.004 0.000 0.750 6 E HN 0.679 nan 8.360 nan 0.000 0.477 7 K N -0.856 119.547 120.400 0.005 0.000 2.281 7 K HA -0.039 4.281 4.320 0.000 0.000 0.203 7 K C 1.295 177.899 176.600 0.007 0.000 1.046 7 K CA 0.836 57.126 56.287 0.005 0.000 0.938 7 K CB -0.079 32.423 32.500 0.004 0.000 0.737 7 K HN 0.286 nan 8.250 nan 0.000 0.458 8 G N 0.294 109.099 108.800 0.008 0.000 2.157 8 G HA2 -0.213 3.748 3.960 0.000 0.000 0.239 8 G HA3 -0.213 3.748 3.960 0.000 0.000 0.239 8 G C -0.242 174.664 174.900 0.010 0.000 0.982 8 G CA -0.076 45.030 45.100 0.010 0.000 0.650 8 G HN 0.171 nan 8.290 nan 0.000 0.527 9 V N 0.192 120.111 119.914 0.008 0.000 2.777 9 V HA 0.734 4.854 4.120 0.000 0.000 0.306 9 V C -0.623 175.474 176.094 0.005 0.000 1.112 9 V CA 0.055 62.359 62.300 0.007 0.000 0.917 9 V CB 2.395 34.222 31.823 0.008 0.000 1.018 9 V HN 0.325 nan 8.190 nan 0.000 0.426 10 T N 4.794 119.350 114.554 0.004 0.000 2.809 10 T HA 0.306 4.656 4.350 0.000 0.000 0.284 10 T C -0.412 174.288 174.700 -0.000 0.000 0.992 10 T CA -0.243 61.858 62.100 0.002 0.000 0.957 10 T CB 1.243 70.114 68.868 0.004 0.000 0.942 10 T HN 0.833 nan 8.240 nan 0.000 0.439 11 E N 4.306 124.504 120.200 -0.004 0.000 2.558 11 E HA -0.033 4.317 4.350 0.000 0.000 0.255 11 E C -0.038 176.557 176.600 -0.007 0.000 0.968 11 E CA -0.081 56.315 56.400 -0.008 0.000 0.939 11 E CB 0.381 30.074 29.700 -0.012 0.000 0.921 11 E HN 0.562 nan 8.360 nan 0.000 0.477 12 N N 3.655 122.350 118.700 -0.008 0.000 2.473 12 N HA 0.210 4.950 4.740 0.000 0.000 0.291 12 N C -0.314 175.191 175.510 -0.009 0.000 1.083 12 N CA -0.509 52.538 53.050 -0.005 0.000 0.951 12 N CB 1.700 40.186 38.487 -0.002 0.000 1.164 12 N HN 0.476 nan 8.380 nan 0.000 0.480 13 T N -2.006 112.545 114.554 -0.004 0.000 2.807 13 T HA 0.599 4.949 4.350 0.000 0.000 0.277 13 T C -0.747 173.958 174.700 0.009 0.000 1.006 13 T CA -0.739 61.358 62.100 -0.005 0.000 1.006 13 T CB 1.674 70.534 68.868 -0.013 0.000 1.274 13 T HN 0.630 nan 8.240 nan 0.000 0.569 14 D N -1.523 118.885 120.400 0.014 0.000 2.652 14 D HA 0.560 5.200 4.640 0.000 0.000 0.285 14 D C 0.991 177.322 176.300 0.052 0.000 1.173 14 D CA -0.611 53.411 54.000 0.036 0.000 0.981 14 D CB 0.767 41.587 40.800 0.034 0.000 1.440 14 D HN 0.683 nan 8.370 nan 0.000 0.485 15 A N -0.606 122.266 122.820 0.088 0.000 2.178 15 A HA -0.065 4.255 4.320 0.000 0.000 0.218 15 A C 1.801 179.474 177.584 0.148 0.000 1.157 15 A CA 1.667 53.803 52.037 0.166 0.000 0.689 15 A CB -1.099 18.002 19.000 0.168 0.000 0.787 15 A HN 0.576 nan 8.150 nan 0.000 0.465 16 T N -0.501 114.094 114.554 0.068 0.000 2.962 16 T HA 0.090 4.440 4.350 0.000 0.000 0.270 16 T C 2.075 176.761 174.700 -0.024 0.000 1.088 16 T CA 1.185 63.304 62.100 0.032 0.000 1.127 16 T CB -0.247 68.634 68.868 0.022 0.000 0.883 16 T HN 0.611 nan 8.240 nan 0.000 0.493 17 A N 1.455 124.238 122.820 -0.063 0.000 1.840 17 A HA -0.053 4.267 4.320 0.000 0.000 0.214 17 A C 2.071 179.533 177.584 -0.204 0.000 1.198 17 A CA 1.568 53.539 52.037 -0.109 0.000 0.608 17 A CB -0.408 18.535 19.000 -0.095 0.000 0.839 17 A HN 0.326 nan 8.150 nan 0.000 0.443 18 D N -1.892 118.268 120.400 -0.400 0.000 2.301 18 D HA 0.226 4.866 4.640 0.000 0.000 0.206 18 D C 0.041 175.871 176.300 -0.784 0.000 0.979 18 D CA 0.456 54.039 54.000 -0.696 0.000 0.874 18 D CB 0.087 40.253 40.800 -1.056 0.000 0.968 18 D HN 0.353 nan 8.370 nan 0.000 0.510 19 F N -0.268 119.682 119.950 0.001 0.000 2.611 19 F HA 0.400 4.927 4.527 0.000 0.000 0.374 19 F C 0.471 176.272 175.800 0.001 0.000 1.110 19 F CA -1.442 56.558 58.000 0.001 0.000 1.090 19 F CB 0.431 39.431 39.000 0.001 0.000 1.388 19 F HN -0.488 nan 8.300 nan 0.000 0.501 20 V N 1.828 121.883 119.914 0.235 0.000 2.338 20 V HA 0.635 4.755 4.120 0.000 0.000 0.255 20 V C 0.134 176.296 176.094 0.112 0.000 1.082 20 V CA 0.001 62.372 62.300 0.119 0.000 0.951 20 V CB -0.840 31.033 31.823 0.084 0.000 1.102 20 V HN 0.857 nan 8.190 nan 0.000 0.489 21 A N 5.133 128.013 122.820 0.100 0.000 2.525 21 A HA 0.978 5.298 4.320 0.000 0.000 0.291 21 A C -1.211 176.408 177.584 0.058 0.000 1.268 21 A CA -0.832 51.255 52.037 0.083 0.000 0.712 21 A CB 1.882 20.959 19.000 0.128 0.000 1.320 21 A HN 0.657 nan 8.150 nan 0.000 0.456 22 Q N 0.071 119.901 119.800 0.050 0.000 2.416 22 Q HA 0.636 4.976 4.340 0.000 0.000 0.281 22 Q C -2.879 173.148 176.000 0.046 0.000 1.067 22 Q CA -1.943 53.884 55.803 0.041 0.000 0.809 22 Q CB 1.800 30.558 28.738 0.033 0.000 1.418 22 Q HN 0.574 nan 8.270 nan 0.000 0.411 23 P HA 0.101 nan 4.420 nan 0.000 0.274 23 P C -0.699 176.643 177.300 0.070 0.000 1.231 23 P CA -0.327 62.808 63.100 0.058 0.000 0.790 23 P CB 1.163 32.894 31.700 0.051 0.000 0.951 24 V N 2.786 122.750 119.914 0.084 0.000 2.771 24 V HA 0.094 4.214 4.120 0.000 0.000 0.355 24 V C -0.371 175.774 176.094 0.085 0.000 1.289 24 V CA -0.624 61.717 62.300 0.069 0.000 1.231 24 V CB -1.009 30.840 31.823 0.043 0.000 1.396 24 V HN 0.499 nan 8.190 nan 0.000 0.628 25 Y N 1.872 122.170 120.300 -0.003 0.000 2.411 25 Y HA 0.581 5.131 4.550 0.000 0.000 0.333 25 Y C -0.501 175.394 175.900 -0.010 0.000 1.186 25 Y CA -0.091 58.005 58.100 -0.007 0.000 1.381 25 Y CB 0.670 39.126 38.460 -0.006 0.000 1.273 25 Y HN 0.265 nan 8.280 nan 0.000 0.546 26 L N 8.077 128.726 121.223 -0.957 0.000 2.526 26 L HA 0.385 4.725 4.340 0.000 0.000 0.263 26 L C -2.450 173.840 176.870 -0.966 0.000 0.943 26 L CA -2.113 52.262 54.840 -0.775 0.000 0.859 26 L CB 2.446 44.304 42.059 -0.335 0.000 1.313 26 L HN 0.583 nan 8.230 nan 0.000 0.406 27 P HA 0.296 nan 4.420 nan 0.000 0.275 27 P C -1.422 175.761 177.300 -0.195 0.000 1.228 27 P CA -0.093 62.800 63.100 -0.344 0.000 0.786 27 P CB 1.429 33.041 31.700 -0.145 0.000 0.927 28 E N 0.562 120.690 120.200 -0.119 0.000 2.390 28 E HA 0.369 4.719 4.350 0.000 0.000 0.280 28 E C -0.819 175.723 176.600 -0.098 0.000 0.992 28 E CA -0.809 55.525 56.400 -0.109 0.000 0.790 28 E CB 0.324 29.964 29.700 -0.100 0.000 1.248 28 E HN 0.124 nan 8.360 nan 0.000 0.447 29 N N 0.822 119.423 118.700 -0.165 0.000 2.197 29 N HA 0.066 4.806 4.740 0.000 0.000 0.228 29 N C -0.064 175.237 175.510 -0.348 0.000 1.212 29 N CA 0.138 53.060 53.050 -0.213 0.000 0.883 29 N CB 0.655 38.974 38.487 -0.279 0.000 1.107 29 N HN 0.525 nan 8.380 nan 0.000 0.519 30 Q N -0.209 119.427 119.800 -0.273 0.000 2.403 30 Q HA 0.045 4.385 4.340 0.000 0.000 0.203 30 Q C 1.004 177.070 176.000 0.111 0.000 0.932 30 Q CA 0.719 56.408 55.803 -0.189 0.000 0.945 30 Q CB 0.144 28.851 28.738 -0.052 0.000 1.045 30 Q HN 0.269 nan 8.270 nan 0.000 0.511 31 T N -2.203 112.375 114.554 0.040 0.000 3.122 31 T HA 0.130 4.480 4.350 0.000 0.000 0.250 31 T C 0.387 175.138 174.700 0.085 0.000 1.067 31 T CA -0.520 61.621 62.100 0.069 0.000 0.966 31 T CB 0.184 69.062 68.868 0.016 0.000 1.002 31 T HN -0.118 nan 8.240 nan 0.000 0.542 32 K N 1.457 121.928 120.400 0.117 0.000 2.270 32 K HA 0.328 4.648 4.320 0.000 0.000 0.276 32 K C 1.257 177.989 176.600 0.221 0.000 1.023 32 K CA -0.413 55.951 56.287 0.128 0.000 0.955 32 K CB 1.354 33.930 32.500 0.128 0.000 0.975 32 K HN -0.095 nan 8.250 nan 0.000 0.471 33 V N 2.076 122.089 119.914 0.165 0.000 2.287 33 V HA -0.329 3.791 4.120 0.000 0.000 0.248 33 V C 2.344 178.649 176.094 0.352 0.000 1.053 33 V CA 2.592 65.034 62.300 0.236 0.000 1.027 33 V CB -0.837 31.052 31.823 0.110 0.000 0.646 33 V HN 0.924 nan 8.190 nan 0.000 0.447 34 A N -0.718 122.257 122.820 0.258 0.000 1.902 34 A HA -0.255 4.065 4.320 0.000 0.000 0.217 34 A C 2.124 179.880 177.584 0.288 0.000 1.181 34 A CA 2.133 54.326 52.037 0.260 0.000 0.623 34 A CB -0.723 18.389 19.000 0.187 0.000 0.818 34 A HN 0.545 nan 8.150 nan 0.000 0.443 35 F N -0.887 119.156 119.950 0.154 0.000 2.146 35 F HA -0.102 4.425 4.527 0.000 0.000 0.298 35 F C 1.906 177.782 175.800 0.126 0.000 1.096 35 F CA 1.765 59.837 58.000 0.119 0.000 1.275 35 F CB -0.359 38.695 39.000 0.090 0.000 1.008 35 F HN 0.285 nan 8.300 nan 0.000 0.480 36 F N -0.316 119.687 119.950 0.088 0.000 2.102 36 F HA -0.250 4.277 4.527 0.000 0.000 0.298 36 F C 1.621 177.261 175.800 -0.267 0.000 1.105 36 F CA 1.768 59.683 58.000 -0.143 0.000 1.239 36 F CB -0.653 38.228 39.000 -0.200 0.000 0.991 36 F HN -0.023 nan 8.300 nan 0.000 0.474 37 Y N -0.881 119.552 120.300 0.221 0.000 2.490 37 Y HA 0.049 4.599 4.550 0.000 0.000 0.281 37 Y C 1.046 177.045 175.900 0.166 0.000 1.174 37 Y CA 0.226 58.455 58.100 0.215 0.000 1.295 37 Y CB -0.472 38.180 38.460 0.320 0.000 1.062 37 Y HN -0.080 nan 8.280 nan 0.000 0.522 38 D N 1.971 122.431 120.400 0.100 0.000 3.032 38 D HA 0.038 4.678 4.640 0.000 0.000 0.241 38 D C -0.066 176.155 176.300 -0.132 0.000 1.196 38 D CA 0.032 54.032 54.000 0.001 0.000 0.927 38 D CB -0.361 40.418 40.800 -0.035 0.000 1.129 38 D HN 0.372 nan 8.370 nan 0.000 0.458 39 R N -1.421 119.020 120.500 -0.099 0.000 2.668 39 R HA 0.496 4.836 4.340 0.000 0.000 0.272 39 R C -0.833 175.419 176.300 -0.080 0.000 1.019 39 R CA -0.860 55.153 56.100 -0.145 0.000 0.894 39 R CB 0.657 30.825 30.300 -0.221 0.000 1.228 39 R HN -0.192 nan 8.270 nan 0.000 0.460 40 S N 0.864 116.499 115.700 -0.108 0.000 2.565 40 S HA 0.448 4.918 4.470 0.000 0.000 0.274 40 S C -0.566 174.088 174.600 0.089 0.000 1.309 40 S CA -0.228 57.934 58.200 -0.064 0.000 1.043 40 S CB 1.018 64.097 63.200 -0.202 0.000 0.939 40 S HN 0.572 nan 8.310 nan 0.000 0.504 41 S N 3.432 119.272 115.700 0.234 0.000 2.546 41 S HA 0.587 5.057 4.470 0.000 0.000 0.274 41 S C -2.948 171.814 174.600 0.270 0.000 1.121 41 S CA -1.195 57.178 58.200 0.288 0.000 0.887 41 S CB 2.054 65.393 63.200 0.233 0.000 1.094 41 S HN 0.500 nan 8.310 nan 0.000 0.474 42 P HA 0.424 nan 4.420 nan 0.000 0.281 42 P C 0.155 177.427 177.300 -0.048 0.000 1.249 42 P CA -0.637 62.283 63.100 -0.299 0.000 0.810 42 P CB 0.713 32.133 31.700 -0.466 0.000 1.008 43 I N -1.831 118.727 120.570 -0.019 0.000 4.227 43 I HA 0.557 4.727 4.170 0.000 0.000 0.334 43 I C 0.564 176.756 176.117 0.125 0.000 1.341 43 I CA -0.203 61.163 61.300 0.110 0.000 1.123 43 I CB 0.437 38.530 38.000 0.156 0.000 1.097 43 I HN 0.492 nan 8.210 nan 0.000 0.399 44 G N 1.226 110.067 108.800 0.068 0.000 2.356 44 G HA2 0.497 4.457 3.960 0.000 0.000 0.300 44 G HA3 0.497 4.457 3.960 0.000 0.000 0.300 44 G C -1.826 172.931 174.900 -0.239 0.000 1.331 44 G CA -0.316 44.708 45.100 -0.125 0.000 0.905 44 G HN 0.440 nan 8.290 nan 0.000 0.587 45 A N -0.624 121.838 122.820 -0.595 0.000 2.324 45 A HA 0.953 5.273 4.320 0.000 0.000 0.330 45 A C -0.983 175.908 177.584 -1.154 0.000 1.165 45 A CA -0.444 51.240 52.037 -0.589 0.000 0.813 45 A CB 0.671 19.469 19.000 -0.336 0.000 1.197 45 A HN 1.028 nan 8.150 nan 0.000 0.484 46 F N 0.218 119.711 119.950 -0.762 0.000 2.654 46 F HA 0.831 5.358 4.527 0.000 0.000 0.334 46 F C 0.544 175.736 175.800 -1.013 0.000 1.078 46 F CA -0.243 57.254 58.000 -0.838 0.000 0.986 46 F CB 2.152 40.667 39.000 -0.809 0.000 1.362 46 F HN 0.787 nan 8.300 nan 0.000 0.498 47 A N 0.184 122.821 122.820 -0.305 0.000 2.566 47 A HA 0.826 5.146 4.320 0.000 0.000 0.292 47 A C -1.943 175.876 177.584 0.392 0.000 1.112 47 A CA -0.795 51.243 52.037 0.002 0.000 0.707 47 A CB 1.669 20.705 19.000 0.061 0.000 1.302 47 A HN 0.555 nan 8.150 nan 0.000 0.409 48 V N 0.966 121.163 119.914 0.472 0.000 2.715 48 V HA 0.483 4.603 4.120 0.000 0.000 0.310 48 V C 0.053 176.351 176.094 0.340 0.000 1.054 48 V CA -0.692 61.888 62.300 0.467 0.000 0.928 48 V CB 1.866 33.932 31.823 0.405 0.000 1.007 48 V HN 0.947 nan 8.190 nan 0.000 0.437 49 K N 2.302 122.773 120.400 0.118 0.000 2.098 49 K HA 0.415 4.735 4.320 0.000 0.000 0.261 49 K C 0.078 176.561 176.600 -0.194 0.000 0.987 49 K CA -0.257 55.794 56.287 -0.394 0.000 0.916 49 K CB 1.405 33.391 32.500 -0.856 0.000 1.039 49 K HN 0.673 nan 8.250 nan 0.000 0.455 50 S N 1.171 116.730 115.700 -0.236 0.000 2.537 50 S HA 0.206 4.676 4.470 0.000 0.000 0.286 50 S C 0.655 175.192 174.600 -0.105 0.000 1.299 50 S CA 1.059 59.193 58.200 -0.109 0.000 1.067 50 S CB -0.136 63.014 63.200 -0.082 0.000 0.864 50 S HN 0.878 nan 8.310 nan 0.000 0.494 51 G N 3.417 112.185 108.800 -0.053 0.000 2.283 51 G HA2 -0.297 3.663 3.960 0.000 0.000 0.280 51 G HA3 -0.297 3.663 3.960 0.000 0.000 0.280 51 G C 0.779 175.657 174.900 -0.038 0.000 1.029 51 G CA 0.745 45.821 45.100 -0.041 0.000 0.840 51 G HN 1.220 nan 8.290 nan 0.000 0.505 52 S N -1.387 114.301 115.700 -0.019 0.000 2.474 52 S HA 0.074 4.545 4.470 0.000 0.000 0.235 52 S C 2.041 176.659 174.600 0.029 0.000 0.997 52 S CA 1.133 59.344 58.200 0.017 0.000 0.949 52 S CB 0.052 63.297 63.200 0.076 0.000 0.766 52 S HN 0.530 nan 8.310 nan 0.000 0.517 53 L N 1.374 122.605 121.223 0.013 0.000 2.362 53 L HA 0.172 4.512 4.340 0.000 0.000 0.219 53 L C 1.434 178.275 176.870 -0.049 0.000 1.134 53 L CA 1.544 56.379 54.840 -0.009 0.000 0.807 53 L CB -0.360 41.703 42.059 0.006 0.000 0.927 53 L HN 0.299 nan 8.230 nan 0.000 0.447 54 E N -1.632 118.539 120.200 -0.048 0.000 2.968 54 E HA 0.227 4.577 4.350 0.000 0.000 0.202 54 E C -0.291 176.258 176.600 -0.086 0.000 0.979 54 E CA 0.063 56.417 56.400 -0.077 0.000 1.192 54 E CB 0.506 30.157 29.700 -0.082 0.000 1.059 54 E HN 0.403 nan 8.360 nan 0.000 0.470 55 S N -1.926 113.740 115.700 -0.058 0.000 2.752 55 S HA 0.610 5.080 4.470 0.000 0.000 0.284 55 S C 0.289 174.878 174.600 -0.019 0.000 1.189 55 S CA -0.840 57.328 58.200 -0.053 0.000 0.835 55 S CB 0.825 63.990 63.200 -0.059 0.000 1.192 55 S HN 0.079 nan 8.310 nan 0.000 0.506 56 G N 0.284 109.072 108.800 -0.019 0.000 2.380 56 G HA2 0.414 4.374 3.960 0.000 0.000 0.242 56 G HA3 0.414 4.374 3.960 0.000 0.000 0.242 56 G C -0.568 174.355 174.900 0.039 0.000 1.298 56 G CA -0.356 44.750 45.100 0.011 0.000 0.878 56 G HN 0.676 nan 8.290 nan 0.000 0.542 57 F N 2.276 122.194 119.950 -0.053 0.000 2.406 57 F HA 0.576 5.103 4.527 0.000 0.000 0.327 57 F C 0.285 176.084 175.800 -0.001 0.000 1.153 57 F CA -0.022 57.964 58.000 -0.024 0.000 1.218 57 F CB 1.159 40.127 39.000 -0.053 0.000 1.215 57 F HN 0.692 nan 8.300 nan 0.000 0.570 58 A N 5.023 127.184 122.820 -1.099 0.000 2.513 58 A HA 0.578 4.898 4.320 0.000 0.000 0.296 58 A C -2.993 174.103 177.584 -0.814 0.000 1.052 58 A CA -1.580 50.047 52.037 -0.684 0.000 0.714 58 A CB 0.833 19.656 19.000 -0.294 0.000 1.279 58 A HN 0.483 nan 8.150 nan 0.000 0.397 59 P HA 0.472 nan 4.420 nan 0.000 0.266 59 P C -0.766 176.633 177.300 0.165 0.000 1.195 59 P CA 0.482 63.600 63.100 0.030 0.000 0.768 59 P CB 0.063 31.887 31.700 0.206 0.000 0.838 60 F N 0.759 120.728 119.950 0.031 0.000 2.746 60 F HA 0.521 5.048 4.527 0.000 0.000 0.311 60 F C -1.857 174.015 175.800 0.119 0.000 1.135 60 F CA -0.524 57.505 58.000 0.049 0.000 0.954 60 F CB 0.974 39.959 39.000 -0.025 0.000 1.276 60 F HN 0.370 nan 8.300 nan 0.000 0.440 61 S N 3.762 118.920 115.700 -0.903 0.000 2.549 61 S HA 0.461 4.931 4.470 0.000 0.000 0.280 61 S C -0.844 173.113 174.600 -1.071 0.000 1.109 61 S CA -0.610 57.168 58.200 -0.703 0.000 0.905 61 S CB 1.905 65.037 63.200 -0.113 0.000 1.081 61 S HN 0.900 nan 8.310 nan 0.000 0.477 62 N N 1.664 119.982 118.700 -0.636 0.000 2.272 62 N HA 0.198 4.938 4.740 0.000 0.000 0.195 62 N C -0.199 175.191 175.510 -0.200 0.000 1.048 62 N CA 0.997 53.845 53.050 -0.336 0.000 0.912 62 N CB -0.132 38.291 38.487 -0.106 0.000 1.096 62 N HN 0.764 nan 8.380 nan 0.000 0.471 63 K N 0.356 120.663 120.400 -0.156 0.000 3.122 63 K HA 0.513 4.833 4.320 0.000 0.000 0.193 63 K C -0.849 175.700 176.600 -0.084 0.000 1.141 63 K CA 0.052 56.278 56.287 -0.102 0.000 0.975 63 K CB 0.954 33.411 32.500 -0.073 0.000 1.173 63 K HN 0.374 nan 8.250 nan 0.000 0.546 64 A N -0.149 122.639 122.820 -0.053 0.000 3.009 64 A HA -0.170 4.150 4.320 0.000 0.000 0.264 64 A C -0.030 177.497 177.584 -0.095 0.000 1.408 64 A CA 0.352 52.469 52.037 0.133 0.000 0.789 64 A CB -2.297 16.766 19.000 0.105 0.000 1.040 64 A HN 0.543 nan 8.150 nan 0.000 0.576 65 C N 1.475 120.636 119.300 -0.232 0.000 3.002 65 C HA 0.562 5.022 4.460 0.000 0.000 0.248 65 C C -1.579 173.228 174.990 -0.305 0.000 1.153 65 C CA -0.770 58.008 59.018 -0.400 0.000 1.502 65 C CB 0.663 28.212 27.740 -0.319 0.000 1.805 65 C HN 0.637 nan 8.230 nan 0.000 0.450 66 P HA 0.191 nan 4.420 nan 0.000 0.282 66 P C 0.411 177.877 177.300 0.276 0.000 1.287 66 P CA 0.029 63.099 63.100 -0.049 0.000 0.792 66 P CB 1.080 32.687 31.700 -0.155 0.000 1.163 67 N N -1.389 117.573 118.700 0.436 0.000 2.270 67 N HA -0.040 4.700 4.740 0.000 0.000 0.181 67 N C 0.309 176.203 175.510 0.640 0.000 1.016 67 N CA 0.661 54.103 53.050 0.655 0.000 0.870 67 N CB 0.122 38.981 38.487 0.619 0.000 0.979 67 N HN 0.492 nan 8.380 nan 0.000 0.431 68 S N -1.008 114.907 115.700 0.358 0.000 2.618 68 S HA 0.628 5.098 4.470 0.000 0.000 0.277 68 S C -0.986 173.564 174.600 -0.084 0.000 1.138 68 S CA -0.860 57.260 58.200 -0.133 0.000 0.844 68 S CB 2.762 65.689 63.200 -0.454 0.000 1.127 68 S HN -0.113 nan 8.310 nan 0.000 0.474 69 V N 1.195 120.926 119.914 -0.305 0.000 2.932 69 V HA 0.537 4.657 4.120 0.000 0.000 0.307 69 V C -1.604 174.392 176.094 -0.162 0.000 1.147 69 V CA -1.036 61.167 62.300 -0.162 0.000 0.951 69 V CB 1.713 33.320 31.823 -0.361 0.000 1.031 69 V HN 0.996 nan 8.190 nan 0.000 0.426 70 I N 6.314 126.862 120.570 -0.037 0.000 2.371 70 I HA 0.308 4.479 4.170 0.000 0.000 0.290 70 I C -0.020 176.135 176.117 0.064 0.000 1.028 70 I CA -0.397 60.903 61.300 -0.000 0.000 1.345 70 I CB 1.320 39.346 38.000 0.043 0.000 1.407 70 I HN 0.441 nan 8.210 nan 0.000 0.501 71 L N 6.568 127.861 121.223 0.116 0.000 2.536 71 L HA 0.210 4.550 4.340 0.000 0.000 0.282 71 L C 0.257 177.285 176.870 0.264 0.000 1.147 71 L CA 0.415 55.360 54.840 0.175 0.000 0.936 71 L CB -0.326 41.883 42.059 0.250 0.000 1.279 71 L HN 0.648 nan 8.230 nan 0.000 0.461 72 T N 2.760 117.433 114.554 0.197 0.000 2.957 72 T HA 0.369 4.720 4.350 0.000 0.000 0.336 72 T C -2.210 172.569 174.700 0.131 0.000 1.462 72 T CA -0.930 61.308 62.100 0.229 0.000 1.073 72 T CB 2.016 71.001 68.868 0.196 0.000 1.319 72 T HN 0.212 nan 8.240 nan 0.000 0.485 73 P HA 0.212 nan 4.420 nan 0.000 0.231 73 P C 0.918 178.240 177.300 0.037 0.000 1.168 73 P CA 0.252 63.292 63.100 -0.100 0.000 0.779 73 P CB -0.245 30.982 31.700 -0.789 0.000 0.844 74 G N 2.048 110.908 108.800 0.101 0.000 2.634 74 G HA2 0.337 4.297 3.960 0.000 0.000 0.255 74 G HA3 0.337 4.297 3.960 0.000 0.000 0.255 74 G C -2.442 172.576 174.900 0.198 0.000 1.205 74 G CA -1.119 44.086 45.100 0.175 0.000 0.884 74 G HN 0.046 nan 8.290 nan 0.000 0.549 75 P HA 0.128 nan 4.420 nan 0.000 0.269 75 P C -0.603 176.839 177.300 0.236 0.000 1.215 75 P CA 0.239 63.485 63.100 0.244 0.000 0.780 75 P CB 0.977 32.833 31.700 0.259 0.000 0.898 76 Q N 0.509 120.466 119.800 0.261 0.000 2.633 76 Q HA 0.525 4.865 4.340 0.000 0.000 0.289 76 Q C -0.934 175.288 176.000 0.371 0.000 0.940 76 Q CA -0.738 55.225 55.803 0.268 0.000 0.785 76 Q CB 1.290 30.163 28.738 0.226 0.000 1.467 76 Q HN 0.307 nan 8.270 nan 0.000 0.401 77 F N 0.522 120.541 119.950 0.115 0.000 2.311 77 F HA -0.106 4.421 4.527 0.000 0.000 0.544 77 F C -1.268 174.555 175.800 0.037 0.000 0.487 77 F CA 1.882 59.929 58.000 0.078 0.000 0.872 77 F CB -1.253 37.777 39.000 0.050 0.000 3.398 77 F HN 1.053 nan 8.300 nan 0.000 0.207 78 D N 0.359 120.653 120.400 -0.177 0.000 3.943 78 D HA -0.039 4.601 4.640 0.000 0.000 0.229 78 D C -2.154 173.689 176.300 -0.761 0.000 1.096 78 D CA 0.691 54.416 54.000 -0.460 0.000 1.008 78 D CB -0.313 40.360 40.800 -0.212 0.000 0.746 78 D HN 0.198 nan 8.370 nan 0.000 0.348 79 P HA -0.036 nan 4.420 nan 0.000 0.223 79 P C 1.189 178.111 177.300 -0.631 0.000 1.144 79 P CA 1.503 64.199 63.100 -0.672 0.000 0.783 79 P CB 0.117 31.601 31.700 -0.359 0.000 0.771 80 A N -1.988 120.414 122.820 -0.697 0.000 2.168 80 A HA -0.064 4.256 4.320 0.000 0.000 0.215 80 A C 0.392 177.231 177.584 -1.241 0.000 1.152 80 A CA 0.808 52.327 52.037 -0.865 0.000 0.716 80 A CB -0.947 17.527 19.000 -0.877 0.000 0.794 80 A HN 0.202 nan 8.150 nan 0.000 0.465 81 Y N 0.203 120.258 120.300 -0.408 0.000 2.477 81 Y HA 0.175 4.725 4.550 0.000 0.000 0.340 81 Y C 0.596 176.293 175.900 -0.338 0.000 0.987 81 Y CA -1.155 56.776 58.100 -0.282 0.000 1.127 81 Y CB 0.366 38.706 38.460 -0.200 0.000 1.139 81 Y HN 0.410 nan 8.280 nan 0.000 0.637 82 D N -0.818 119.405 120.400 -0.295 0.000 2.347 82 D HA -0.123 4.517 4.640 0.000 0.000 0.215 82 D C 1.067 177.425 176.300 0.096 0.000 0.976 82 D CA 0.725 54.637 54.000 -0.147 0.000 0.884 82 D CB 0.411 41.112 40.800 -0.164 0.000 0.915 82 D HN 0.354 nan 8.370 nan 0.000 0.526 83 Q N -0.248 119.575 119.800 0.039 0.000 2.198 83 Q HA 0.390 4.730 4.340 0.000 0.000 0.209 83 Q C -0.195 175.892 176.000 0.144 0.000 0.848 83 Q CA -0.093 55.764 55.803 0.090 0.000 0.974 83 Q CB 0.594 29.358 28.738 0.043 0.000 1.115 83 Q HN 0.274 nan 8.270 nan 0.000 0.494 84 L N 0.897 122.229 121.223 0.182 0.000 2.313 84 L HA 0.559 4.900 4.340 0.000 0.000 0.268 84 L C 0.218 177.227 176.870 0.233 0.000 1.010 84 L CA -1.361 53.589 54.840 0.183 0.000 0.814 84 L CB 1.431 43.588 42.059 0.164 0.000 1.304 84 L HN 0.156 nan 8.230 nan 0.000 0.441 85 R N 1.656 122.282 120.500 0.209 0.000 2.623 85 R HA 0.220 4.560 4.340 0.000 0.000 0.271 85 R C -2.556 173.886 176.300 0.237 0.000 1.043 85 R CA -1.079 55.173 56.100 0.252 0.000 1.083 85 R CB -0.172 30.270 30.300 0.237 0.000 0.974 85 R HN 0.259 nan 8.270 nan 0.000 0.436 86 P HA 0.096 nan 4.420 nan 0.000 0.274 86 P C -1.097 176.318 177.300 0.193 0.000 1.237 86 P CA -0.224 63.076 63.100 0.333 0.000 0.793 86 P CB 1.063 32.983 31.700 0.366 0.000 0.977 87 Q N 0.439 120.354 119.800 0.191 0.000 2.451 87 Q HA 0.403 4.743 4.340 0.000 0.000 0.281 87 Q C -0.321 175.763 176.000 0.140 0.000 1.099 87 Q CA -0.951 54.925 55.803 0.120 0.000 0.806 87 Q CB 2.609 31.382 28.738 0.059 0.000 1.419 87 Q HN 0.350 nan 8.270 nan 0.000 0.427 88 R N 0.801 121.366 120.500 0.108 0.000 2.441 88 R HA 0.398 4.738 4.340 0.000 0.000 0.284 88 R C -0.712 175.669 176.300 0.135 0.000 1.070 88 R CA -0.429 55.748 56.100 0.127 0.000 1.047 88 R CB 0.388 30.749 30.300 0.102 0.000 1.016 88 R HN 0.215 nan 8.270 nan 0.000 0.477 89 L N 0.683 122.013 121.223 0.178 0.000 2.304 89 L HA 0.357 4.697 4.340 0.000 0.000 0.268 89 L C 1.200 178.196 176.870 0.210 0.000 1.010 89 L CA -0.077 54.890 54.840 0.212 0.000 0.813 89 L CB 1.928 44.160 42.059 0.289 0.000 1.315 89 L HN 0.811 nan 8.230 nan 0.000 0.445 90 T N -3.360 111.330 114.554 0.227 0.000 3.129 90 T HA 0.358 4.708 4.350 0.000 0.000 0.267 90 T C -0.040 174.794 174.700 0.224 0.000 1.018 90 T CA -0.232 62.021 62.100 0.255 0.000 0.903 90 T CB -0.306 68.751 68.868 0.316 0.000 1.067 90 T HN 0.622 nan 8.240 nan 0.000 0.549 91 E N 0.372 120.684 120.200 0.187 0.000 2.430 91 E HA 0.581 4.931 4.350 0.000 0.000 0.279 91 E C -1.582 175.080 176.600 0.104 0.000 1.003 91 E CA -1.271 55.174 56.400 0.075 0.000 0.801 91 E CB 1.151 30.805 29.700 -0.077 0.000 1.313 91 E HN 0.166 nan 8.360 nan 0.000 0.459 92 I N 1.248 121.842 120.570 0.040 0.000 2.385 92 I HA 0.317 4.487 4.170 0.000 0.000 0.294 92 I C -0.851 175.245 176.117 -0.036 0.000 0.988 92 I CA -0.694 60.678 61.300 0.119 0.000 1.265 92 I CB 0.710 38.807 38.000 0.162 0.000 1.388 92 I HN 0.439 nan 8.210 nan 0.000 0.480 93 W N 4.275 125.600 121.300 0.042 0.000 2.390 93 W HA 0.543 5.203 4.660 0.000 0.000 0.312 93 W C 0.849 177.344 176.519 -0.041 0.000 1.123 93 W CA -0.151 57.195 57.345 0.002 0.000 1.202 93 W CB 1.183 30.646 29.460 0.006 0.000 1.251 93 W HN 0.509 nan 8.180 nan 0.000 0.511 94 G N 1.335 110.184 108.800 0.081 0.000 2.647 94 G HA2 -0.149 3.811 3.960 0.000 0.000 0.271 94 G HA3 -0.149 3.811 3.960 0.000 0.000 0.271 94 G C 0.716 175.638 174.900 0.035 0.000 1.300 94 G CA -0.044 45.032 45.100 -0.040 0.000 0.997 94 G HN 0.645 nan 8.290 nan 0.000 0.533 95 N N -1.286 117.397 118.700 -0.028 0.000 2.171 95 N HA 0.127 4.867 4.740 0.000 0.000 0.184 95 N C 1.074 176.596 175.510 0.019 0.000 1.021 95 N CA 1.438 54.490 53.050 0.005 0.000 0.854 95 N CB -0.023 38.462 38.487 -0.004 0.000 0.994 95 N HN 0.641 nan 8.380 nan 0.000 0.426 96 G N -1.518 107.290 108.800 0.013 0.000 2.600 96 G HA2 0.374 4.334 3.960 0.000 0.000 0.303 96 G HA3 0.374 4.334 3.960 0.000 0.000 0.303 96 G C -0.870 174.060 174.900 0.050 0.000 1.253 96 G CA -0.756 44.357 45.100 0.022 0.000 0.974 96 G HN 0.349 nan 8.290 nan 0.000 0.483 97 N N -0.069 118.665 118.700 0.056 0.000 2.416 97 N HA 0.197 4.937 4.740 0.000 0.000 0.267 97 N C -1.126 174.412 175.510 0.046 0.000 1.294 97 N CA -0.100 53.003 53.050 0.089 0.000 0.891 97 N CB 0.544 39.127 38.487 0.160 0.000 1.238 97 N HN 0.688 nan 8.380 nan 0.000 0.508 98 E N -0.433 119.779 120.200 0.018 0.000 2.406 98 E HA 0.138 4.488 4.350 0.000 0.000 0.297 98 E C -0.349 176.249 176.600 -0.004 0.000 0.917 98 E CA -0.580 55.825 56.400 0.007 0.000 0.795 98 E CB 0.981 30.686 29.700 0.008 0.000 1.285 98 E HN -0.221 nan 8.360 nan 0.000 0.400 99 E N 0.657 120.852 120.200 -0.009 0.000 2.999 99 E HA -0.425 3.925 4.350 0.000 0.000 0.206 99 E C 1.704 178.295 176.600 -0.014 0.000 0.958 99 E CA 3.362 59.754 56.400 -0.014 0.000 1.768 99 E CB -1.928 27.767 29.700 -0.010 0.000 1.687 99 E HN 0.876 nan 8.360 nan 0.000 0.406 100 T N -1.740 112.808 114.554 -0.010 0.000 3.139 100 T HA 0.057 4.407 4.350 0.000 0.000 0.267 100 T C 1.054 175.749 174.700 -0.008 0.000 1.164 100 T CA 0.919 63.015 62.100 -0.007 0.000 1.075 100 T CB -0.037 68.828 68.868 -0.005 0.000 0.904 100 T HN 0.107 nan 8.240 nan 0.000 0.540 101 S N 0.569 116.262 115.700 -0.011 0.000 2.671 101 S HA 0.455 4.925 4.470 0.000 0.000 0.272 101 S C -0.072 174.513 174.600 -0.024 0.000 1.174 101 S CA -0.737 57.455 58.200 -0.013 0.000 1.004 101 S CB 0.792 63.989 63.200 -0.006 0.000 1.077 101 S HN 0.439 nan 8.310 nan 0.000 0.553 102 E N 0.601 120.782 120.200 -0.030 0.000 2.288 102 E HA 0.258 4.608 4.350 0.000 0.000 0.268 102 E C 0.524 177.058 176.600 -0.110 0.000 0.885 102 E CA -0.399 55.971 56.400 -0.048 0.000 0.767 102 E CB 1.911 31.602 29.700 -0.015 0.000 1.220 102 E HN 0.342 nan 8.360 nan 0.000 0.427 103 V N 2.460 122.254 119.914 -0.201 0.000 2.379 103 V HA 0.112 4.232 4.120 0.000 0.000 0.243 103 V C 0.314 176.093 176.094 -0.524 0.000 1.035 103 V CA 1.243 63.284 62.300 -0.432 0.000 1.035 103 V CB 0.021 31.504 31.823 -0.566 0.000 0.673 103 V HN 0.394 nan 8.190 nan 0.000 0.457 104 F N 2.437 122.358 119.950 -0.049 0.000 2.377 104 F HA 0.670 5.197 4.527 0.000 0.000 0.328 104 F C -1.943 173.830 175.800 -0.044 0.000 1.094 104 F CA -2.965 54.996 58.000 -0.066 0.000 1.093 104 F CB 0.370 39.328 39.000 -0.070 0.000 1.214 104 F HN 0.104 nan 8.300 nan 0.000 0.518 105 P HA 0.295 nan 4.420 nan 0.000 0.282 105 P C -0.871 176.495 177.300 0.110 0.000 1.249 105 P CA -0.371 62.846 63.100 0.196 0.000 0.806 105 P CB 1.091 32.840 31.700 0.080 0.000 0.984 106 L N 2.628 123.922 121.223 0.118 0.000 2.461 106 L HA 0.124 4.464 4.340 0.000 0.000 0.272 106 L C 1.823 178.729 176.870 0.059 0.000 1.197 106 L CA -0.232 54.633 54.840 0.042 0.000 0.836 106 L CB 0.027 42.090 42.059 0.007 0.000 1.105 106 L HN 0.319 nan 8.230 nan 0.000 0.477 107 K N 0.589 121.045 120.400 0.093 0.000 2.202 107 K HA 0.062 4.382 4.320 0.000 0.000 0.201 107 K C 0.923 177.630 176.600 0.180 0.000 1.051 107 K CA 0.535 56.887 56.287 0.109 0.000 0.977 107 K CB -0.055 32.503 32.500 0.097 0.000 0.792 107 K HN 0.871 nan 8.250 nan 0.000 0.469 108 T N 0.333 115.021 114.554 0.223 0.000 2.726 108 T HA 0.314 4.664 4.350 0.000 0.000 0.294 108 T C 0.024 174.843 174.700 0.198 0.000 1.013 108 T CA -0.540 61.732 62.100 0.286 0.000 0.996 108 T CB 0.920 69.994 68.868 0.344 0.000 1.016 108 T HN -0.276 nan 8.240 nan 0.000 0.529 109 K N 2.031 122.557 120.400 0.210 0.000 2.274 109 K HA 0.465 4.785 4.320 0.000 0.000 0.262 109 K C -0.213 176.512 176.600 0.207 0.000 0.961 109 K CA -0.603 55.777 56.287 0.154 0.000 0.833 109 K CB 1.257 33.829 32.500 0.120 0.000 1.102 109 K HN 0.791 nan 8.250 nan 0.000 0.436 110 Q N 1.071 120.993 119.800 0.204 0.000 2.756 110 Q HA 0.208 4.548 4.340 0.000 0.000 0.295 110 Q C -1.551 174.593 176.000 0.240 0.000 0.903 110 Q CA -0.823 55.118 55.803 0.231 0.000 0.768 110 Q CB 0.978 29.880 28.738 0.274 0.000 1.472 110 Q HN 0.366 nan 8.270 nan 0.000 0.416 111 D N 1.052 121.600 120.400 0.248 0.000 2.494 111 D HA 0.140 4.780 4.640 0.000 0.000 0.217 111 D C 0.296 176.811 176.300 0.358 0.000 1.153 111 D CA -0.270 53.899 54.000 0.282 0.000 0.954 111 D CB -0.287 40.682 40.800 0.282 0.000 1.034 111 D HN 0.499 nan 8.370 nan 0.000 0.518 112 Y N 2.403 122.825 120.300 0.204 0.000 2.207 112 Y HA -0.237 4.313 4.550 0.000 0.000 0.287 112 Y C 2.171 178.209 175.900 0.230 0.000 1.156 112 Y CA 1.498 59.722 58.100 0.208 0.000 1.182 112 Y CB -0.051 38.517 38.460 0.180 0.000 0.979 112 Y HN 0.299 nan 8.280 nan 0.000 0.521 113 S N -0.442 115.409 115.700 0.252 0.000 2.368 113 S HA -0.183 4.287 4.470 0.000 0.000 0.224 113 S C 1.804 176.569 174.600 0.275 0.000 1.029 113 S CA 1.231 59.554 58.200 0.204 0.000 0.988 113 S CB -0.714 62.620 63.200 0.222 0.000 0.838 113 S HN 0.565 nan 8.310 nan 0.000 0.462 114 F N 1.699 121.765 119.950 0.192 0.000 2.102 114 F HA -0.170 4.358 4.527 0.000 0.000 0.298 114 F C 2.440 178.271 175.800 0.050 0.000 1.105 114 F CA 0.944 59.049 58.000 0.176 0.000 1.239 114 F CB -0.700 38.364 39.000 0.108 0.000 0.991 114 F HN 0.204 nan 8.300 nan 0.000 0.474 115 C N 0.061 119.543 119.300 0.303 0.000 2.413 115 C HA -0.175 4.286 4.460 0.000 0.000 0.276 115 C C 2.686 177.647 174.990 -0.047 0.000 1.236 115 C CA 0.770 59.865 59.018 0.127 0.000 1.735 115 C CB -1.439 26.373 27.740 0.120 0.000 2.031 115 C HN 0.502 nan 8.230 nan 0.000 0.474 116 L N -1.445 119.709 121.223 -0.114 0.000 2.046 116 L HA 0.086 4.426 4.340 0.000 0.000 0.208 116 L C 0.709 177.619 176.870 0.067 0.000 1.077 116 L CA 1.622 56.402 54.840 -0.101 0.000 0.747 116 L CB -0.556 41.391 42.059 -0.186 0.000 0.896 116 L HN 0.398 nan 8.230 nan 0.000 0.432 117 F N -0.242 119.650 119.950 -0.097 0.000 2.691 117 F HA 0.331 4.858 4.527 0.000 0.000 0.371 117 F C -0.332 175.332 175.800 -0.225 0.000 1.159 117 F CA -0.589 57.347 58.000 -0.106 0.000 1.174 117 F CB 0.623 39.629 39.000 0.009 0.000 1.419 117 F HN -0.072 nan 8.300 nan 0.000 0.514 118 S N 4.010 119.211 115.700 -0.831 0.000 2.279 118 S HA 0.345 4.815 4.470 0.000 0.000 0.176 118 S C -2.768 170.984 174.600 -1.413 0.000 1.554 118 S CA -1.218 56.131 58.200 -1.418 0.000 1.242 118 S CB 0.846 63.033 63.200 -1.689 0.000 1.163 118 S HN 0.384 nan 8.310 nan 0.000 0.449 119 P HA 0.281 nan 4.420 nan 0.000 0.228 119 P C -0.894 176.258 177.300 -0.247 0.000 1.748 119 P CA -0.146 62.605 63.100 -0.581 0.000 0.909 119 P CB -1.299 30.107 31.700 -0.490 0.000 1.882 120 F N -3.866 115.954 119.950 -0.217 0.000 2.631 120 F HA 0.411 4.938 4.527 0.000 0.000 0.308 120 F C 0.661 176.422 175.800 -0.064 0.000 1.097 120 F CA -1.303 56.637 58.000 -0.100 0.000 0.952 120 F CB 0.384 39.345 39.000 -0.065 0.000 1.307 120 F HN -0.398 nan 8.300 nan 0.000 0.450 121 V N -0.192 119.798 119.914 0.127 0.000 2.500 121 V HA 0.021 4.141 4.120 0.000 0.000 0.243 121 V C -0.548 175.502 176.094 -0.072 0.000 1.039 121 V CA 0.976 63.187 62.300 -0.148 0.000 1.053 121 V CB -0.491 31.064 31.823 -0.445 0.000 0.695 121 V HN 0.691 nan 8.190 nan 0.000 0.463 122 Y N -0.631 119.954 120.300 0.475 0.000 2.536 122 Y HA 0.691 5.241 4.550 0.000 0.000 0.347 122 Y C -0.408 175.912 175.900 0.700 0.000 1.000 122 Y CA -1.960 56.433 58.100 0.488 0.000 1.051 122 Y CB 1.651 40.264 38.460 0.254 0.000 1.259 122 Y HN 0.240 nan 8.280 nan 0.000 0.468 123 Y N -1.175 119.456 120.300 0.552 0.000 2.670 123 Y HA 0.811 5.361 4.550 0.000 0.000 0.334 123 Y C -1.827 174.295 175.900 0.370 0.000 1.185 123 Y CA -1.657 56.678 58.100 0.391 0.000 1.053 123 Y CB 1.851 40.436 38.460 0.208 0.000 1.298 123 Y HN 0.504 nan 8.280 nan 0.000 0.459 124 K N 1.453 121.980 120.400 0.211 0.000 2.527 124 K HA 0.776 5.096 4.320 0.000 0.000 0.260 124 K C -1.684 175.064 176.600 0.246 0.000 0.937 124 K CA -0.111 56.204 56.287 0.046 0.000 0.826 124 K CB 2.260 34.739 32.500 -0.036 0.000 1.359 124 K HN 1.331 nan 8.250 nan 0.000 0.434 125 C N -0.752 118.769 119.300 0.369 0.000 3.167 125 C HA 0.557 5.017 4.460 0.000 0.000 0.348 125 C C -1.724 173.565 174.990 0.498 0.000 1.394 125 C CA -0.993 58.268 59.018 0.405 0.000 1.204 125 C CB 0.880 28.907 27.740 0.479 0.000 1.467 125 C HN 0.748 nan 8.230 nan 0.000 0.446 126 D N 0.210 120.789 120.400 0.298 0.000 2.299 126 D HA 0.751 5.391 4.640 0.000 0.000 0.243 126 D C -1.113 175.172 176.300 -0.026 0.000 0.982 126 D CA -0.139 53.997 54.000 0.226 0.000 0.924 126 D CB 1.856 42.747 40.800 0.151 0.000 1.238 126 D HN 0.660 nan 8.370 nan 0.000 0.484 127 L N 1.133 122.248 121.223 -0.181 0.000 2.325 127 L HA 0.308 4.648 4.340 0.000 0.000 0.281 127 L C -0.367 176.323 176.870 -0.300 0.000 1.004 127 L CA -0.430 54.173 54.840 -0.395 0.000 0.823 127 L CB 1.504 43.137 42.059 -0.710 0.000 1.236 127 L HN 0.299 nan 8.230 nan 0.000 0.415 128 E N 3.824 123.832 120.200 -0.320 0.000 2.146 128 E HA 0.538 4.888 4.350 0.000 0.000 0.282 128 E C -1.562 174.804 176.600 -0.390 0.000 0.989 128 E CA -0.586 55.628 56.400 -0.310 0.000 0.799 128 E CB 1.259 30.816 29.700 -0.239 0.000 1.088 128 E HN 0.460 nan 8.360 nan 0.000 0.397 129 V N 3.837 123.427 119.914 -0.541 0.000 2.513 129 V HA 0.428 4.548 4.120 0.000 0.000 0.299 129 V C -0.258 175.522 176.094 -0.523 0.000 1.035 129 V CA -0.631 61.339 62.300 -0.549 0.000 0.889 129 V CB 2.066 33.451 31.823 -0.729 0.000 0.988 129 V HN 0.758 nan 8.190 nan 0.000 0.440 130 T N 5.525 119.933 114.554 -0.243 0.000 2.841 130 T HA 0.578 4.928 4.350 0.000 0.000 0.285 130 T C -0.940 173.780 174.700 0.033 0.000 0.991 130 T CA -0.411 61.610 62.100 -0.132 0.000 0.966 130 T CB 1.383 70.180 68.868 -0.118 0.000 0.962 130 T HN 0.204 nan 8.240 nan 0.000 0.438 131 L N 2.893 124.120 121.223 0.007 0.000 2.265 131 L HA 0.533 4.873 4.340 0.000 0.000 0.289 131 L C 0.204 177.111 176.870 0.062 0.000 1.033 131 L CA -0.060 54.809 54.840 0.047 0.000 0.814 131 L CB 1.385 43.420 42.059 -0.041 0.000 1.203 131 L HN 0.612 nan 8.230 nan 0.000 0.423 132 S N 5.622 121.426 115.700 0.174 0.000 2.601 132 S HA 0.481 4.951 4.470 0.000 0.000 0.312 132 S C -2.464 172.225 174.600 0.148 0.000 1.107 132 S CA -1.123 57.165 58.200 0.148 0.000 1.129 132 S CB 1.041 64.408 63.200 0.277 0.000 0.982 132 S HN 0.306 nan 8.310 nan 0.000 0.469 133 P HA 0.088 nan 4.420 nan 0.000 0.268 133 P C -0.231 177.102 177.300 0.055 0.000 1.204 133 P CA -0.037 62.952 63.100 -0.186 0.000 0.768 133 P CB 0.094 31.269 31.700 -0.876 0.000 0.842 134 H N 0.309 119.357 119.070 -0.036 0.000 3.109 134 H HA 0.151 4.707 4.556 0.000 0.000 0.298 134 H C 0.437 175.756 175.328 -0.014 0.000 1.248 134 H CA -0.067 55.976 56.048 -0.008 0.000 1.204 134 H CB 0.015 29.784 29.762 0.011 0.000 1.367 134 H HN 0.284 nan 8.280 nan 0.000 0.592 135 T N -0.328 114.266 114.554 0.067 0.000 2.894 135 T HA 0.150 4.500 4.350 0.000 0.000 0.309 135 T C 0.611 175.326 174.700 0.025 0.000 1.208 135 T CA -0.700 61.431 62.100 0.052 0.000 1.016 135 T CB 1.448 70.362 68.868 0.076 0.000 1.192 135 T HN 0.226 nan 8.240 nan 0.000 0.491 136 S N 1.367 117.085 115.700 0.029 0.000 2.568 136 S HA 0.458 4.928 4.470 0.000 0.000 0.232 136 S C 0.875 175.491 174.600 0.027 0.000 0.975 136 S CA -0.165 58.046 58.200 0.018 0.000 0.949 136 S CB 0.237 63.444 63.200 0.012 0.000 0.829 136 S HN 0.912 nan 8.310 nan 0.000 0.479 137 G N 0.836 109.662 108.800 0.044 0.000 2.552 137 G HA2 0.687 4.647 3.960 0.000 0.000 0.318 137 G HA3 0.687 4.647 3.960 0.000 0.000 0.318 137 G C -0.058 174.883 174.900 0.069 0.000 1.240 137 G CA -0.636 44.494 45.100 0.050 0.000 1.002 137 G HN 0.567 nan 8.290 nan 0.000 0.493 138 A N -0.306 122.551 122.820 0.061 0.000 2.507 138 A HA 0.486 4.806 4.320 0.000 0.000 0.235 138 A C 0.078 177.741 177.584 0.131 0.000 1.070 138 A CA 0.211 52.288 52.037 0.067 0.000 0.768 138 A CB 0.061 19.081 19.000 0.033 0.000 1.011 138 A HN 0.957 nan 8.150 nan 0.000 0.502 139 H N 0.149 119.209 119.070 -0.017 0.000 3.026 139 H HA 0.482 5.038 4.556 0.000 0.000 0.352 139 H C -0.585 174.714 175.328 -0.048 0.000 1.090 139 H CA 0.240 56.279 56.048 -0.015 0.000 1.268 139 H CB 1.498 31.254 29.762 -0.009 0.000 1.816 139 H HN 0.935 nan 8.280 nan 0.000 0.518 140 G N 3.604 112.184 108.800 -0.366 0.000 2.416 140 G HA2 0.506 4.466 3.960 0.000 0.000 0.324 140 G HA3 0.506 4.466 3.960 0.000 0.000 0.324 140 G C -1.693 173.056 174.900 -0.251 0.000 1.194 140 G CA -0.514 44.451 45.100 -0.226 0.000 0.922 140 G HN 0.370 nan 8.290 nan 0.000 0.467 141 L N 2.541 123.712 121.223 -0.086 0.000 2.438 141 L HA 0.668 5.008 4.340 0.000 0.000 0.270 141 L C -1.368 175.647 176.870 0.242 0.000 0.972 141 L CA -1.001 53.853 54.840 0.023 0.000 0.831 141 L CB 2.101 44.129 42.059 -0.052 0.000 1.273 141 L HN 0.455 nan 8.230 nan 0.000 0.405 142 L N 6.264 127.673 121.223 0.310 0.000 2.296 142 L HA 0.820 5.161 4.340 0.000 0.000 0.286 142 L C -1.233 175.791 176.870 0.258 0.000 1.023 142 L CA -0.254 54.771 54.840 0.309 0.000 0.812 142 L CB 1.719 43.864 42.059 0.145 0.000 1.223 142 L HN 0.390 nan 8.230 nan 0.000 0.421 143 V N 5.336 125.378 119.914 0.214 0.000 2.680 143 V HA 0.635 4.755 4.120 0.000 0.000 0.309 143 V C -0.412 175.734 176.094 0.087 0.000 1.052 143 V CA -0.800 61.621 62.300 0.202 0.000 0.908 143 V CB 1.826 33.815 31.823 0.276 0.000 1.001 143 V HN 0.831 nan 8.190 nan 0.000 0.431 144 R N 2.900 123.434 120.500 0.057 0.000 2.480 144 R HA 0.474 4.814 4.340 0.000 0.000 0.306 144 R C -1.950 174.430 176.300 0.133 0.000 0.958 144 R CA -0.532 55.601 56.100 0.055 0.000 0.861 144 R CB 1.604 31.896 30.300 -0.013 0.000 1.171 144 R HN 0.768 nan 8.270 nan 0.000 0.445 145 W N 6.579 127.842 121.300 -0.062 0.000 2.475 145 W HA 0.499 5.159 4.660 0.000 0.000 0.317 145 W C -1.619 174.894 176.519 -0.009 0.000 1.046 145 W CA -0.606 56.712 57.345 -0.045 0.000 1.215 145 W CB 1.113 30.526 29.460 -0.079 0.000 1.335 145 W HN 0.545 nan 8.180 nan 0.000 0.471 146 C N 8.782 127.601 119.300 -0.802 0.000 2.322 146 C HA 0.506 4.966 4.460 0.000 0.000 0.324 146 C C -1.855 172.429 174.990 -1.176 0.000 1.284 146 C CA -1.382 57.149 59.018 -0.812 0.000 1.606 146 C CB 1.255 28.819 27.740 -0.294 0.000 2.251 146 C HN 0.471 nan 8.230 nan 0.000 0.502 147 P HA 0.058 nan 4.420 nan 0.000 0.268 147 P C 0.210 177.290 177.300 -0.366 0.000 1.208 147 P CA 0.262 62.915 63.100 -0.746 0.000 0.777 147 P CB 0.377 31.787 31.700 -0.483 0.000 0.875 148 T N 1.812 116.241 114.554 -0.208 0.000 2.905 148 T HA 0.274 4.624 4.350 0.000 0.000 0.299 148 T C 1.402 176.011 174.700 -0.152 0.000 1.024 148 T CA 1.650 63.656 62.100 -0.157 0.000 1.151 148 T CB -1.094 67.675 68.868 -0.165 0.000 0.987 148 T HN 0.794 nan 8.240 nan 0.000 0.535 149 G N 3.201 111.926 108.800 -0.125 0.000 2.179 149 G HA2 -0.265 3.695 3.960 0.000 0.000 0.260 149 G HA3 -0.265 3.695 3.960 0.000 0.000 0.260 149 G C 0.378 175.217 174.900 -0.101 0.000 0.977 149 G CA 0.889 45.926 45.100 -0.105 0.000 0.641 149 G HN 1.306 nan 8.290 nan 0.000 0.533 150 T N -1.749 112.729 114.554 -0.126 0.000 2.910 150 T HA 0.695 5.046 4.350 0.000 0.000 0.279 150 T C -2.601 172.040 174.700 -0.098 0.000 0.989 150 T CA -1.454 60.572 62.100 -0.122 0.000 0.968 150 T CB 1.844 70.612 68.868 -0.167 0.000 1.135 150 T HN 0.014 nan 8.240 nan 0.000 0.562 151 P HA 0.191 nan 4.420 nan 0.000 0.263 151 P C 0.049 177.303 177.300 -0.076 0.000 1.195 151 P CA -0.056 62.995 63.100 -0.082 0.000 0.762 151 P CB 0.222 31.864 31.700 -0.096 0.000 0.799 152 T N -0.142 114.397 114.554 -0.026 0.000 3.448 152 T HA 0.335 4.685 4.350 0.000 0.000 0.271 152 T C 0.138 174.842 174.700 0.006 0.000 1.002 152 T CA -0.592 61.552 62.100 0.073 0.000 0.995 152 T CB -0.390 68.598 68.868 0.200 0.000 1.153 152 T HN 0.160 nan 8.240 nan 0.000 0.510 153 K N 2.837 123.155 120.400 -0.137 0.000 2.842 153 K HA 0.291 4.611 4.320 0.000 0.000 0.176 153 K C -2.535 173.943 176.600 -0.203 0.000 1.080 153 K CA -1.696 54.530 56.287 -0.102 0.000 0.954 153 K CB 1.260 33.744 32.500 -0.026 0.000 1.203 153 K HN 0.087 nan 8.250 nan 0.000 0.611 154 P HA 0.032 nan 4.420 nan 0.000 0.237 154 P C 0.165 177.378 177.300 -0.146 0.000 1.723 154 P CA 0.072 62.916 63.100 -0.426 0.000 0.882 154 P CB 0.493 31.667 31.700 -0.877 0.000 1.810 155 T N -1.165 113.365 114.554 -0.041 0.000 3.014 155 T HA 0.021 4.371 4.350 0.000 0.000 0.263 155 T C 0.777 175.482 174.700 0.009 0.000 1.078 155 T CA 1.073 63.198 62.100 0.041 0.000 1.135 155 T CB 0.004 68.897 68.868 0.041 0.000 0.895 155 T HN 0.214 nan 8.240 nan 0.000 0.480 156 T N 2.733 117.274 114.554 -0.022 0.000 2.771 156 T HA 0.264 4.614 4.350 0.000 0.000 0.291 156 T C -0.280 174.405 174.700 -0.025 0.000 0.954 156 T CA -0.324 61.763 62.100 -0.021 0.000 1.045 156 T CB 1.327 70.179 68.868 -0.027 0.000 0.917 156 T HN 0.215 nan 8.240 nan 0.000 0.484 157 Q N 3.285 123.075 119.800 -0.017 0.000 2.314 157 Q HA 0.306 4.646 4.340 0.000 0.000 0.257 157 Q C 0.918 176.907 176.000 -0.019 0.000 0.975 157 Q CA -0.399 55.391 55.803 -0.022 0.000 0.933 157 Q CB 0.863 29.587 28.738 -0.022 0.000 1.195 157 Q HN 0.653 nan 8.270 nan 0.000 0.426 158 V N 4.765 124.664 119.914 -0.025 0.000 2.992 158 V HA 0.250 4.370 4.120 0.000 0.000 0.250 158 V C 0.174 176.268 176.094 -0.000 0.000 1.090 158 V CA 0.474 62.765 62.300 -0.014 0.000 1.101 158 V CB 0.217 32.026 31.823 -0.024 0.000 0.743 158 V HN 0.635 nan 8.190 nan 0.000 0.468 159 L N 2.259 123.479 121.223 -0.005 0.000 2.296 159 L HA 0.462 4.802 4.340 0.000 0.000 0.286 159 L C 0.061 176.945 176.870 0.024 0.000 1.023 159 L CA -0.683 54.166 54.840 0.015 0.000 0.812 159 L CB 1.181 43.236 42.059 -0.007 0.000 1.223 159 L HN 0.352 nan 8.230 nan 0.000 0.421 160 H N 4.716 123.772 119.070 -0.023 0.000 3.070 160 H HA -0.105 4.451 4.556 0.000 0.000 0.313 160 H C 0.303 175.617 175.328 -0.023 0.000 0.997 160 H CA 0.858 56.894 56.048 -0.021 0.000 1.438 160 H CB 0.698 30.450 29.762 -0.017 0.000 1.455 160 H HN 0.706 nan 8.280 nan 0.000 0.575 161 E N 1.984 121.871 120.200 -0.523 0.000 3.070 161 E HA -0.158 4.192 4.350 0.000 0.000 0.285 161 E C -1.461 175.033 176.600 -0.177 0.000 0.972 161 E CA 0.843 57.012 56.400 -0.385 0.000 0.915 161 E CB -1.346 28.150 29.700 -0.339 0.000 1.466 161 E HN 0.359 nan 8.360 nan 0.000 0.432 162 V N 0.535 120.371 119.914 -0.130 0.000 2.540 162 V HA 0.473 4.593 4.120 0.000 0.000 0.302 162 V C 0.498 176.540 176.094 -0.087 0.000 1.035 162 V CA -0.339 61.903 62.300 -0.098 0.000 0.873 162 V CB 1.917 33.695 31.823 -0.075 0.000 0.992 162 V HN 0.218 nan 8.190 nan 0.000 0.428 163 S N 2.856 118.505 115.700 -0.085 0.000 2.554 163 S HA -0.023 4.447 4.470 0.000 0.000 0.290 163 S C 1.535 176.104 174.600 -0.050 0.000 1.309 163 S CA 0.347 58.516 58.200 -0.053 0.000 1.047 163 S CB 0.711 63.883 63.200 -0.047 0.000 0.828 163 S HN 1.218 nan 8.310 nan 0.000 0.509 164 S N 4.711 120.397 115.700 -0.024 0.000 2.561 164 S HA 0.061 4.531 4.470 0.000 0.000 0.225 164 S C 1.600 176.146 174.600 -0.091 0.000 0.977 164 S CA 0.171 58.345 58.200 -0.044 0.000 0.926 164 S CB -0.363 62.826 63.200 -0.018 0.000 0.769 164 S HN 0.716 nan 8.310 nan 0.000 0.533 165 L N 0.899 122.071 121.223 -0.085 0.000 2.179 165 L HA 0.145 4.485 4.340 0.000 0.000 0.208 165 L C 1.876 178.675 176.870 -0.118 0.000 1.096 165 L CA 0.761 55.514 54.840 -0.144 0.000 0.779 165 L CB -0.449 41.562 42.059 -0.080 0.000 0.922 165 L HN 0.333 nan 8.230 nan 0.000 0.443 166 S N 0.455 116.096 115.700 -0.097 0.000 3.697 166 S HA 0.097 4.567 4.470 0.000 0.000 0.207 166 S C -0.158 174.390 174.600 -0.088 0.000 1.459 166 S CA -0.380 57.760 58.200 -0.099 0.000 1.122 166 S CB -0.731 62.393 63.200 -0.126 0.000 1.311 166 S HN 0.366 nan 8.310 nan 0.000 0.487 167 E N 0.500 120.647 120.200 -0.089 0.000 2.340 167 E HA 0.753 5.103 4.350 0.000 0.000 0.273 167 E C 0.270 176.826 176.600 -0.074 0.000 0.891 167 E CA -0.068 56.285 56.400 -0.078 0.000 0.757 167 E CB 0.929 30.581 29.700 -0.081 0.000 1.231 167 E HN 0.295 nan 8.360 nan 0.000 0.439 168 G N 2.565 111.329 108.800 -0.060 0.000 2.584 168 G HA2 -0.256 3.704 3.960 0.000 0.000 0.229 168 G HA3 -0.256 3.704 3.960 0.000 0.000 0.229 168 G C 0.187 175.060 174.900 -0.046 0.000 1.320 168 G CA 0.106 45.173 45.100 -0.056 0.000 0.891 168 G HN 1.014 nan 8.290 nan 0.000 0.573 169 R N -0.547 119.926 120.500 -0.044 0.000 2.508 169 R HA 0.306 4.646 4.340 0.000 0.000 0.300 169 R C 0.309 176.592 176.300 -0.028 0.000 0.970 169 R CA 0.687 56.769 56.100 -0.030 0.000 1.102 169 R CB -0.002 30.284 30.300 -0.025 0.000 1.246 169 R HN 0.502 nan 8.270 nan 0.000 0.539 170 T N 4.166 118.691 114.554 -0.048 0.000 2.916 170 T HA 0.196 4.546 4.350 0.000 0.000 0.303 170 T C -2.514 172.178 174.700 -0.014 0.000 1.025 170 T CA -0.829 61.237 62.100 -0.055 0.000 1.142 170 T CB 1.262 70.067 68.868 -0.105 0.000 0.947 170 T HN 0.117 nan 8.240 nan 0.000 0.544 171 P HA 0.067 nan 4.420 nan 0.000 0.261 171 P C -0.616 176.701 177.300 0.029 0.000 1.183 171 P CA 0.128 63.272 63.100 0.073 0.000 0.761 171 P CB 0.155 31.991 31.700 0.227 0.000 0.785 172 Q N 1.225 121.018 119.800 -0.011 0.000 2.372 172 Q HA 0.717 5.057 4.340 0.000 0.000 0.273 172 Q C -1.317 174.669 176.000 -0.023 0.000 1.078 172 Q CA -1.218 54.576 55.803 -0.015 0.000 0.806 172 Q CB 1.965 30.690 28.738 -0.022 0.000 1.332 172 Q HN 0.057 nan 8.270 nan 0.000 0.435 173 V N 2.062 121.971 119.914 -0.008 0.000 2.604 173 V HA 0.552 4.672 4.120 0.000 0.000 0.305 173 V C -1.494 174.701 176.094 0.169 0.000 1.043 173 V CA -0.818 61.495 62.300 0.020 0.000 0.888 173 V CB 1.486 33.257 31.823 -0.086 0.000 0.995 173 V HN 0.783 nan 8.190 nan 0.000 0.429 174 Y N 2.926 123.227 120.300 0.002 0.000 2.401 174 Y HA 0.655 5.205 4.550 0.000 0.000 0.330 174 Y C -0.466 175.444 175.900 0.016 0.000 1.071 174 Y CA -0.651 57.457 58.100 0.014 0.000 1.049 174 Y CB 2.160 40.623 38.460 0.005 0.000 1.239 174 Y HN 0.665 nan 8.280 nan 0.000 0.437 175 S N 4.861 120.353 115.700 -0.347 0.000 2.532 175 S HA 0.955 5.425 4.470 0.000 0.000 0.299 175 S C -1.368 172.897 174.600 -0.558 0.000 1.105 175 S CA 0.209 58.191 58.200 -0.362 0.000 1.018 175 S CB 1.028 64.146 63.200 -0.136 0.000 1.021 175 S HN 1.638 nan 8.310 nan 0.000 0.483 176 A N 2.943 125.452 122.820 -0.518 0.000 2.411 176 A HA 0.671 4.991 4.320 0.000 0.000 0.303 176 A C -0.146 177.310 177.584 -0.214 0.000 1.038 176 A CA -0.169 51.636 52.037 -0.387 0.000 1.011 176 A CB 0.001 18.648 19.000 -0.588 0.000 1.505 176 A HN 1.733 nan 8.150 nan 0.000 0.380 177 G N 1.920 110.651 108.800 -0.115 0.000 2.547 177 G HA2 0.697 4.657 3.960 0.000 0.000 0.291 177 G HA3 0.697 4.657 3.960 0.000 0.000 0.291 177 G C -2.224 172.656 174.900 -0.033 0.000 1.471 177 G CA -0.260 44.803 45.100 -0.061 0.000 0.798 177 G HN 0.323 nan 8.290 nan 0.000 0.504 178 P HA 0.090 nan 4.420 nan 0.000 0.229 178 P C 1.242 178.537 177.300 -0.007 0.000 1.160 178 P CA 1.298 64.394 63.100 -0.007 0.000 0.777 178 P CB 0.402 32.100 31.700 -0.002 0.000 0.814 179 G N -0.111 108.681 108.800 -0.013 0.000 3.575 179 G HA2 0.122 4.082 3.960 0.000 0.000 0.273 179 G HA3 0.122 4.082 3.960 0.000 0.000 0.273 179 G C 0.572 175.463 174.900 -0.016 0.000 1.053 179 G CA 0.165 45.258 45.100 -0.012 0.000 0.803 179 G HN 0.385 nan 8.290 nan 0.000 0.528 180 T N -2.570 111.971 114.554 -0.021 0.000 2.770 180 T HA 0.400 4.750 4.350 0.000 0.000 0.281 180 T C 1.086 175.776 174.700 -0.017 0.000 0.981 180 T CA 0.003 62.087 62.100 -0.026 0.000 0.955 180 T CB 1.579 70.421 68.868 -0.043 0.000 1.060 180 T HN -0.145 nan 8.240 nan 0.000 0.531 181 S N 0.314 116.003 115.700 -0.019 0.000 2.568 181 S HA 0.260 4.730 4.470 0.000 0.000 0.232 181 S C 1.119 175.707 174.600 -0.019 0.000 0.975 181 S CA -0.244 57.945 58.200 -0.018 0.000 0.949 181 S CB -0.939 62.248 63.200 -0.022 0.000 0.829 181 S HN 0.900 nan 8.310 nan 0.000 0.479 182 N N 0.422 119.113 118.700 -0.015 0.000 2.804 182 N HA -0.229 4.511 4.740 0.000 0.000 0.220 182 N C -0.092 175.399 175.510 -0.031 0.000 0.878 182 N CA 1.461 54.504 53.050 -0.011 0.000 1.387 182 N CB -0.653 37.818 38.487 -0.027 0.000 0.940 182 N HN 0.483 nan 8.380 nan 0.000 0.592 183 Q N 0.708 120.487 119.800 -0.035 0.000 2.368 183 Q HA 0.583 4.923 4.340 0.000 0.000 0.237 183 Q C -0.340 175.648 176.000 -0.020 0.000 0.987 183 Q CA 0.299 56.080 55.803 -0.036 0.000 0.896 183 Q CB 1.430 30.145 28.738 -0.038 0.000 1.241 183 Q HN 0.287 nan 8.270 nan 0.000 0.485 184 I N 0.280 120.844 120.570 -0.010 0.000 2.545 184 I HA 0.335 4.505 4.170 0.000 0.000 0.292 184 I C -0.603 175.515 176.117 0.002 0.000 1.040 184 I CA -0.496 60.830 61.300 0.043 0.000 1.068 184 I CB 2.309 40.376 38.000 0.112 0.000 1.251 184 I HN 0.423 nan 8.210 nan 0.000 0.424 185 S N 5.201 120.917 115.700 0.027 0.000 2.541 185 S HA 0.907 5.378 4.470 0.000 0.000 0.280 185 S C -1.194 173.398 174.600 -0.013 0.000 1.112 185 S CA -0.411 57.725 58.200 -0.107 0.000 0.925 185 S CB 1.420 64.581 63.200 -0.066 0.000 1.067 185 S HN 0.473 nan 8.310 nan 0.000 0.479 186 F N 0.678 120.577 119.950 -0.084 0.000 2.842 186 F HA 0.738 5.265 4.527 0.000 0.000 0.319 186 F C -1.662 174.053 175.800 -0.143 0.000 1.159 186 F CA -1.117 56.821 58.000 -0.103 0.000 0.902 186 F CB 0.642 39.581 39.000 -0.102 0.000 1.311 186 F HN 0.383 nan 8.300 nan 0.000 0.453 187 V N 2.091 122.067 119.914 0.105 0.000 2.656 187 V HA 0.850 4.970 4.120 0.000 0.000 0.307 187 V C -1.711 174.370 176.094 -0.022 0.000 1.051 187 V CA -0.747 61.528 62.300 -0.041 0.000 0.893 187 V CB 1.923 33.712 31.823 -0.056 0.000 0.999 187 V HN 0.924 nan 8.190 nan 0.000 0.426 188 V N 8.861 128.696 119.914 -0.132 0.000 2.667 188 V HA 0.641 4.761 4.120 0.000 0.000 0.308 188 V C -1.782 174.280 176.094 -0.053 0.000 1.048 188 V CA -1.611 60.506 62.300 -0.305 0.000 0.928 188 V CB 2.411 33.874 31.823 -0.599 0.000 1.004 188 V HN 0.961 nan 8.190 nan 0.000 0.444 189 P HA 0.104 nan 4.420 nan 0.000 0.341 189 P C -1.535 175.988 177.300 0.372 0.000 1.407 189 P CA 0.170 63.390 63.100 0.200 0.000 0.837 189 P CB 0.360 32.176 31.700 0.194 0.000 2.024 190 Y N 0.637 121.069 120.300 0.220 0.000 2.346 190 Y HA 0.399 4.949 4.550 0.000 0.000 0.332 190 Y C 0.200 176.154 175.900 0.089 0.000 0.985 190 Y CA -0.765 57.453 58.100 0.197 0.000 1.112 190 Y CB 0.771 39.344 38.460 0.189 0.000 1.170 190 Y HN 0.183 nan 8.280 nan 0.000 0.447 191 N N 2.892 121.373 118.700 -0.365 0.000 2.170 191 N HA 0.056 4.796 4.740 0.000 0.000 0.222 191 N C -0.030 175.285 175.510 -0.325 0.000 1.218 191 N CA -0.106 52.843 53.050 -0.168 0.000 0.889 191 N CB 0.660 39.159 38.487 0.021 0.000 1.083 191 N HN 0.407 nan 8.380 nan 0.000 0.520 192 S N 2.605 117.883 115.700 -0.705 0.000 2.572 192 S HA 0.169 4.639 4.470 0.000 0.000 0.279 192 S C -1.145 173.322 174.600 -0.220 0.000 1.341 192 S CA -0.866 57.050 58.200 -0.473 0.000 1.043 192 S CB 1.056 63.896 63.200 -0.601 0.000 0.887 192 S HN 0.048 nan 8.310 nan 0.000 0.516 193 P HA 0.075 nan 4.420 nan 0.000 0.233 193 P C 0.114 177.380 177.300 -0.056 0.000 1.167 193 P CA 0.395 63.450 63.100 -0.075 0.000 0.770 193 P CB -0.036 31.617 31.700 -0.078 0.000 0.837 194 L N -0.212 120.960 121.223 -0.086 0.000 2.439 194 L HA 0.108 4.448 4.340 0.000 0.000 0.269 194 L C 1.961 178.833 176.870 0.003 0.000 1.179 194 L CA -0.198 54.598 54.840 -0.074 0.000 0.828 194 L CB 0.165 42.153 42.059 -0.118 0.000 1.106 194 L HN -0.121 nan 8.230 nan 0.000 0.467 195 S N 1.077 116.740 115.700 -0.061 0.000 2.368 195 S HA -0.018 4.452 4.470 0.000 0.000 0.224 195 S C 0.363 174.873 174.600 -0.151 0.000 1.029 195 S CA 0.645 58.784 58.200 -0.100 0.000 0.988 195 S CB 0.188 63.290 63.200 -0.163 0.000 0.838 195 S HN 0.416 nan 8.310 nan 0.000 0.462 196 V N 0.922 120.732 119.914 -0.172 0.000 3.087 196 V HA 0.457 4.577 4.120 0.000 0.000 0.306 196 V C -1.699 174.345 176.094 -0.083 0.000 1.187 196 V CA -0.928 61.260 62.300 -0.187 0.000 0.999 196 V CB 2.131 33.684 31.823 -0.450 0.000 1.049 196 V HN 0.085 nan 8.190 nan 0.000 0.431 197 L N 5.803 127.000 121.223 -0.044 0.000 2.309 197 L HA 0.611 4.951 4.340 0.000 0.000 0.282 197 L C -2.373 174.658 176.870 0.267 0.000 1.036 197 L CA -2.020 52.807 54.840 -0.021 0.000 0.806 197 L CB 1.457 43.316 42.059 -0.333 0.000 1.220 197 L HN 0.418 nan 8.230 nan 0.000 0.429 198 P HA 0.081 nan 4.420 nan 0.000 0.267 198 P C -0.301 177.275 177.300 0.460 0.000 1.209 198 P CA 0.071 63.408 63.100 0.395 0.000 0.763 198 P CB 0.785 32.652 31.700 0.279 0.000 0.816 199 A N 3.541 126.655 122.820 0.489 0.000 2.030 199 A HA 0.027 4.347 4.320 0.000 0.000 0.215 199 A C 1.436 179.198 177.584 0.297 0.000 1.164 199 A CA 1.487 53.829 52.037 0.508 0.000 0.697 199 A CB -0.384 18.844 19.000 0.380 0.000 0.827 199 A HN 0.388 nan 8.150 nan 0.000 0.457 200 V N -3.303 116.739 119.914 0.213 0.000 3.278 200 V HA 0.227 4.347 4.120 0.000 0.000 0.215 200 V C 0.485 176.786 176.094 0.346 0.000 1.287 200 V CA 0.136 62.560 62.300 0.207 0.000 1.302 200 V CB 0.032 31.909 31.823 0.090 0.000 1.228 200 V HN 0.672 nan 8.190 nan 0.000 0.523 201 W N 0.258 121.604 121.300 0.076 0.000 3.033 201 W HA 0.569 5.230 4.660 0.000 0.000 0.336 201 W C -2.266 174.350 176.519 0.162 0.000 1.173 201 W CA -0.758 56.648 57.345 0.101 0.000 1.185 201 W CB 2.145 31.627 29.460 0.036 0.000 1.425 201 W HN 0.216 nan 8.180 nan 0.000 0.536 202 Y N 4.965 124.968 120.300 -0.495 0.000 2.363 202 Y HA 0.255 4.805 4.550 0.000 0.000 0.325 202 Y C -0.407 175.141 175.900 -0.588 0.000 0.984 202 Y CA -0.503 57.393 58.100 -0.340 0.000 1.248 202 Y CB 0.722 39.046 38.460 -0.228 0.000 1.116 202 Y HN 0.443 nan 8.280 nan 0.000 0.470 203 N N 4.117 122.422 118.700 -0.658 0.000 3.193 203 N HA 0.349 5.089 4.740 0.000 0.000 0.312 203 N C -0.420 174.668 175.510 -0.704 0.000 1.261 203 N CA 0.621 53.424 53.050 -0.412 0.000 1.208 203 N CB -0.077 38.401 38.487 -0.014 0.000 1.471 203 N HN 0.889 nan 8.380 nan 0.000 0.548 204 G N -0.726 107.474 108.800 -1.000 0.000 2.660 204 G HA2 0.288 4.248 3.960 0.000 0.000 0.290 204 G HA3 0.288 4.248 3.960 0.000 0.000 0.290 204 G C -1.344 173.345 174.900 -0.352 0.000 1.432 204 G CA -0.715 43.937 45.100 -0.748 0.000 0.807 204 G HN 0.438 nan 8.290 nan 0.000 0.485 205 H N -0.577 118.460 119.070 -0.055 0.000 2.490 205 H HA 0.370 4.926 4.556 0.000 0.000 0.354 205 H C 0.758 176.091 175.328 0.008 0.000 1.365 205 H CA -0.622 55.415 56.048 -0.019 0.000 1.413 205 H CB 1.459 31.196 29.762 -0.042 0.000 1.631 205 H HN 0.321 nan 8.280 nan 0.000 0.607 206 K N 0.147 120.620 120.400 0.122 0.000 2.098 206 K HA 0.085 4.405 4.320 0.000 0.000 0.203 206 K C 0.326 176.837 176.600 -0.149 0.000 1.051 206 K CA 0.931 57.205 56.287 -0.022 0.000 0.957 206 K CB 0.366 32.848 32.500 -0.029 0.000 0.738 206 K HN 0.380 nan 8.250 nan 0.000 0.447 207 R N -0.099 120.300 120.500 -0.168 0.000 2.902 207 R HA 0.293 4.633 4.340 0.000 0.000 0.258 207 R C 0.319 176.436 176.300 -0.306 0.000 1.071 207 R CA -0.574 55.315 56.100 -0.351 0.000 1.024 207 R CB 0.164 30.379 30.300 -0.142 0.000 1.184 207 R HN -0.059 nan 8.270 nan 0.000 0.492 208 F N 0.757 120.740 119.950 0.054 0.000 2.802 208 F HA -0.016 4.511 4.527 0.000 0.000 0.300 208 F C 1.479 177.305 175.800 0.043 0.000 1.168 208 F CA 0.045 58.082 58.000 0.062 0.000 1.433 208 F CB -0.646 38.379 39.000 0.042 0.000 1.115 208 F HN 0.515 nan 8.300 nan 0.000 0.582 209 D N -0.936 119.570 120.400 0.175 0.000 2.348 209 D HA -0.176 4.464 4.640 0.000 0.000 0.216 209 D C 0.378 176.679 176.300 0.001 0.000 0.970 209 D CA 0.458 54.513 54.000 0.092 0.000 0.889 209 D CB -0.734 40.099 40.800 0.054 0.000 0.912 209 D HN 0.190 nan 8.370 nan 0.000 0.524 210 N N 0.005 118.673 118.700 -0.054 0.000 2.747 210 N HA -0.159 4.581 4.740 0.000 0.000 0.249 210 N C -0.454 174.675 175.510 -0.635 0.000 1.107 210 N CA 1.293 54.148 53.050 -0.326 0.000 0.707 210 N CB -2.410 36.124 38.487 0.078 0.000 1.054 210 N HN 0.615 nan 8.380 nan 0.000 0.555 211 T N -1.655 112.662 114.554 -0.395 0.000 3.474 211 T HA 0.376 4.726 4.350 0.000 0.000 0.270 211 T C 1.127 175.603 174.700 -0.373 0.000 1.079 211 T CA -0.020 61.924 62.100 -0.260 0.000 1.110 211 T CB -0.091 68.705 68.868 -0.120 0.000 1.087 211 T HN 0.375 nan 8.240 nan 0.000 0.784 212 G N 2.260 110.752 108.800 -0.514 0.000 2.093 212 G HA2 0.258 4.218 3.960 0.000 0.000 0.257 212 G HA3 0.258 4.218 3.960 0.000 0.000 0.257 212 G C -0.350 174.537 174.900 -0.022 0.000 1.004 212 G CA -0.278 44.603 45.100 -0.365 0.000 0.949 212 G HN 0.875 nan 8.290 nan 0.000 0.400 213 D N 1.438 121.943 120.400 0.175 0.000 2.229 213 D HA 0.140 4.780 4.640 0.000 0.000 0.209 213 D C 0.288 176.696 176.300 0.181 0.000 1.295 213 D CA -0.500 53.584 54.000 0.140 0.000 0.913 213 D CB 0.316 41.153 40.800 0.061 0.000 1.581 213 D HN 0.347 nan 8.370 nan 0.000 0.502 214 L N 1.275 122.584 121.223 0.143 0.000 2.569 214 L HA 0.891 5.231 4.340 0.000 0.000 0.247 214 L C 1.753 178.408 176.870 -0.358 0.000 1.135 214 L CA 0.009 54.810 54.840 -0.064 0.000 0.812 214 L CB 0.935 43.004 42.059 0.017 0.000 1.431 214 L HN 0.649 nan 8.230 nan 0.000 0.499 215 G N 0.059 108.296 108.800 -0.939 0.000 2.981 215 G HA2 -0.155 3.805 3.960 0.000 0.000 0.199 215 G HA3 -0.155 3.805 3.960 0.000 0.000 0.199 215 G C -0.251 174.285 174.900 -0.608 0.000 1.586 215 G CA -0.438 43.791 45.100 -1.451 0.000 1.162 215 G HN 0.364 nan 8.290 nan 0.000 0.538 216 I N 2.291 122.735 120.570 -0.209 0.000 2.404 216 I HA 0.685 4.855 4.170 0.000 0.000 0.293 216 I C 0.490 176.555 176.117 -0.088 0.000 0.992 216 I CA -0.694 60.560 61.300 -0.076 0.000 1.149 216 I CB 2.099 40.070 38.000 -0.049 0.000 1.315 216 I HN 0.482 nan 8.210 nan 0.000 0.446 217 A N 8.067 130.664 122.820 -0.371 0.000 2.301 217 A HA 0.621 4.941 4.320 0.000 0.000 0.298 217 A C -2.394 174.962 177.584 -0.381 0.000 1.185 217 A CA -1.571 49.969 52.037 -0.830 0.000 0.830 217 A CB -0.134 18.001 19.000 -1.443 0.000 1.112 217 A HN 0.422 nan 8.150 nan 0.000 0.508 218 P HA 0.006 nan 4.420 nan 0.000 0.264 218 P C -0.538 176.646 177.300 -0.194 0.000 1.193 218 P CA 0.253 63.236 63.100 -0.194 0.000 0.763 218 P CB 0.259 31.861 31.700 -0.163 0.000 0.810 219 N N 0.320 118.925 118.700 -0.157 0.000 2.758 219 N HA -0.140 4.601 4.740 0.000 0.000 0.248 219 N C 0.056 175.436 175.510 -0.216 0.000 1.076 219 N CA 1.299 54.248 53.050 -0.168 0.000 0.696 219 N CB -2.133 36.258 38.487 -0.160 0.000 0.979 219 N HN 0.607 nan 8.380 nan 0.000 0.550 220 S N -1.441 114.140 115.700 -0.199 0.000 2.506 220 S HA 0.328 4.798 4.470 0.000 0.000 0.245 220 S C 0.141 174.617 174.600 -0.207 0.000 1.088 220 S CA -0.193 57.873 58.200 -0.223 0.000 1.099 220 S CB 0.396 63.483 63.200 -0.189 0.000 0.805 220 S HN 0.429 nan 8.310 nan 0.000 0.461 221 D N -0.589 119.678 120.400 -0.223 0.000 2.689 221 D HA 0.481 5.121 4.640 0.000 0.000 0.255 221 D C -0.180 175.934 176.300 -0.310 0.000 1.113 221 D CA -1.075 52.849 54.000 -0.126 0.000 1.115 221 D CB -0.127 40.692 40.800 0.031 0.000 1.334 221 D HN 0.058 nan 8.370 nan 0.000 0.621 222 F N -0.590 119.378 119.950 0.030 0.000 2.695 222 F HA 0.549 5.076 4.527 0.000 0.000 0.303 222 F C 1.245 177.205 175.800 0.267 0.000 1.091 222 F CA 0.749 58.808 58.000 0.098 0.000 1.300 222 F CB 0.780 39.855 39.000 0.126 0.000 1.071 222 F HN 0.785 nan 8.300 nan 0.000 0.578 223 G N -0.076 108.875 108.800 0.251 0.000 2.422 223 G HA2 0.013 3.973 3.960 0.000 0.000 0.607 223 G HA3 0.013 3.973 3.960 0.000 0.000 0.607 223 G C -0.869 174.068 174.900 0.062 0.000 1.270 223 G CA -0.956 44.207 45.100 0.105 0.000 0.992 223 G HN -0.053 nan 8.290 nan 0.000 0.499 224 T N 0.059 114.548 114.554 -0.109 0.000 2.885 224 T HA 0.668 5.018 4.350 0.000 0.000 0.285 224 T C -0.712 173.806 174.700 -0.304 0.000 1.019 224 T CA -0.421 61.530 62.100 -0.248 0.000 1.010 224 T CB 1.797 70.408 68.868 -0.428 0.000 1.022 224 T HN 0.642 nan 8.240 nan 0.000 0.466 225 L N 2.649 123.587 121.223 -0.475 0.000 2.341 225 L HA 0.651 4.991 4.340 0.000 0.000 0.278 225 L C -1.403 174.827 176.870 -1.066 0.000 1.005 225 L CA -0.557 53.982 54.840 -0.502 0.000 0.818 225 L CB 0.796 42.681 42.059 -0.290 0.000 1.259 225 L HN 0.574 nan 8.230 nan 0.000 0.418 226 F N 3.869 123.415 119.950 -0.674 0.000 2.495 226 F HA 0.600 5.127 4.527 0.000 0.000 0.327 226 F C -0.437 174.989 175.800 -0.623 0.000 1.103 226 F CA -0.462 57.117 58.000 -0.701 0.000 0.949 226 F CB 1.353 39.904 39.000 -0.748 0.000 1.142 226 F HN 0.176 nan 8.300 nan 0.000 0.457 227 F N 1.674 121.809 119.950 0.308 0.000 2.508 227 F HA 0.828 5.355 4.527 0.000 0.000 0.325 227 F C 0.014 176.027 175.800 0.356 0.000 1.090 227 F CA -1.007 57.184 58.000 0.318 0.000 0.945 227 F CB 1.922 41.190 39.000 0.446 0.000 1.156 227 F HN 0.555 nan 8.300 nan 0.000 0.463 228 A N 1.398 124.484 122.820 0.443 0.000 2.539 228 A HA 0.976 5.296 4.320 0.000 0.000 0.296 228 A C -0.607 177.111 177.584 0.224 0.000 1.073 228 A CA -0.268 51.951 52.037 0.303 0.000 0.700 228 A CB 1.808 20.933 19.000 0.209 0.000 1.296 228 A HN 1.151 nan 8.150 nan 0.000 0.405 229 G N -1.213 107.678 108.800 0.151 0.000 2.489 229 G HA2 0.536 4.496 3.960 0.000 0.000 0.305 229 G HA3 0.536 4.496 3.960 0.000 0.000 0.305 229 G C 0.263 175.178 174.900 0.024 0.000 1.311 229 G CA 0.862 46.004 45.100 0.070 0.000 0.813 229 G HN 1.592 nan 8.290 nan 0.000 0.480 230 T N -2.497 112.023 114.554 -0.057 0.000 2.990 230 T HA 0.273 4.623 4.350 0.000 0.000 0.250 230 T C 0.248 174.918 174.700 -0.051 0.000 1.041 230 T CA 0.443 62.518 62.100 -0.042 0.000 1.010 230 T CB 0.219 69.069 68.868 -0.031 0.000 1.003 230 T HN 0.201 nan 8.240 nan 0.000 0.499 231 K N 3.121 123.461 120.400 -0.100 0.000 2.357 231 K HA 0.356 4.676 4.320 0.000 0.000 0.251 231 K C -2.297 174.363 176.600 0.101 0.000 1.069 231 K CA -2.806 53.496 56.287 0.025 0.000 0.994 231 K CB 1.523 34.090 32.500 0.113 0.000 1.411 231 K HN 0.142 nan 8.250 nan 0.000 0.450 232 P HA -0.069 nan 4.420 nan 0.000 0.237 232 P C -0.382 177.007 177.300 0.148 0.000 1.178 232 P CA 0.766 63.944 63.100 0.131 0.000 0.766 232 P CB 0.301 32.050 31.700 0.080 0.000 0.876 233 D N -1.328 119.148 120.400 0.127 0.000 2.367 233 D HA 0.089 4.729 4.640 0.000 0.000 0.207 233 D C 0.425 176.797 176.300 0.120 0.000 1.034 233 D CA 0.007 54.074 54.000 0.112 0.000 0.861 233 D CB -0.294 40.559 40.800 0.088 0.000 0.943 233 D HN 0.112 nan 8.370 nan 0.000 0.515 234 I N 1.222 121.894 120.570 0.170 0.000 2.385 234 I HA 0.198 4.368 4.170 0.000 0.000 0.294 234 I C 0.320 176.528 176.117 0.152 0.000 0.988 234 I CA -0.723 60.680 61.300 0.172 0.000 1.265 234 I CB 1.333 39.480 38.000 0.245 0.000 1.388 234 I HN -0.224 nan 8.210 nan 0.000 0.480 235 K N 5.770 126.155 120.400 -0.026 0.000 2.139 235 K HA 0.696 5.016 4.320 0.000 0.000 0.243 235 K C -1.070 175.235 176.600 -0.492 0.000 0.983 235 K CA -0.579 55.537 56.287 -0.285 0.000 0.890 235 K CB 1.736 33.996 32.500 -0.398 0.000 1.090 235 K HN 0.480 nan 8.250 nan 0.000 0.445 236 F N -2.316 117.318 119.950 -0.527 0.000 2.588 236 F HA 0.429 4.956 4.527 0.000 0.000 0.310 236 F C -0.493 175.164 175.800 -0.237 0.000 1.082 236 F CA -1.093 56.640 58.000 -0.445 0.000 0.929 236 F CB 1.141 39.993 39.000 -0.247 0.000 1.254 236 F HN 0.190 nan 8.300 nan 0.000 0.455 237 T N 2.133 116.783 114.554 0.160 0.000 2.909 237 T HA 0.567 4.917 4.350 0.000 0.000 0.289 237 T C -0.522 174.277 174.700 0.164 0.000 1.005 237 T CA -0.543 61.645 62.100 0.146 0.000 1.084 237 T CB 1.721 70.646 68.868 0.095 0.000 0.975 237 T HN 0.546 nan 8.240 nan 0.000 0.509 238 V N 3.174 123.156 119.914 0.114 0.000 2.459 238 V HA 0.469 4.589 4.120 0.000 0.000 0.295 238 V C -1.203 174.865 176.094 -0.043 0.000 1.029 238 V CA -0.777 61.571 62.300 0.079 0.000 0.874 238 V CB 1.029 32.822 31.823 -0.049 0.000 0.985 238 V HN 0.786 nan 8.190 nan 0.000 0.438 239 Y N 4.246 124.539 120.300 -0.012 0.000 2.468 239 Y HA 0.673 5.223 4.550 0.000 0.000 0.342 239 Y C 0.016 175.829 175.900 -0.144 0.000 1.021 239 Y CA -0.803 57.269 58.100 -0.048 0.000 1.079 239 Y CB 1.801 40.221 38.460 -0.066 0.000 1.226 239 Y HN 0.359 nan 8.280 nan 0.000 0.460 240 L N 3.153 124.373 121.223 -0.004 0.000 2.334 240 L HA 0.672 5.012 4.340 0.000 0.000 0.273 240 L C -0.420 176.196 176.870 -0.423 0.000 1.013 240 L CA -1.005 53.673 54.840 -0.269 0.000 0.816 240 L CB 2.138 44.040 42.059 -0.262 0.000 1.278 240 L HN 0.543 nan 8.230 nan 0.000 0.431 241 R N 1.696 121.836 120.500 -0.600 0.000 2.514 241 R HA 0.367 4.707 4.340 0.000 0.000 0.296 241 R C -1.779 174.145 176.300 -0.628 0.000 1.012 241 R CA -0.670 55.122 56.100 -0.514 0.000 0.897 241 R CB 1.623 31.765 30.300 -0.264 0.000 1.184 241 R HN 0.402 nan 8.270 nan 0.000 0.440 242 Y N 3.322 123.646 120.300 0.041 0.000 2.452 242 Y HA 0.267 4.817 4.550 0.000 0.000 0.348 242 Y C 0.323 176.267 175.900 0.073 0.000 0.985 242 Y CA -0.591 57.548 58.100 0.065 0.000 1.214 242 Y CB 0.677 39.242 38.460 0.174 0.000 1.136 242 Y HN 0.056 nan 8.280 nan 0.000 0.523 243 K N 3.040 123.513 120.400 0.123 0.000 2.227 243 K HA 0.171 4.492 4.320 0.000 0.000 0.280 243 K C -0.045 176.644 176.600 0.148 0.000 1.041 243 K CA -0.688 55.658 56.287 0.098 0.000 0.905 243 K CB 0.537 33.056 32.500 0.032 0.000 1.068 243 K HN 0.759 nan 8.250 nan 0.000 0.470 244 N N 0.869 119.651 118.700 0.136 0.000 2.686 244 N HA -0.260 4.481 4.740 0.000 0.000 0.261 244 N C -0.305 175.294 175.510 0.148 0.000 1.001 244 N CA 0.174 53.300 53.050 0.127 0.000 0.764 244 N CB -1.193 37.352 38.487 0.095 0.000 0.898 244 N HN 0.516 nan 8.380 nan 0.000 0.544 245 M N 1.330 121.039 119.600 0.181 0.000 2.249 245 M HA 0.106 4.587 4.480 0.000 0.000 0.340 245 M C 0.051 176.386 176.300 0.059 0.000 1.166 245 M CA 0.717 56.115 55.300 0.164 0.000 1.115 245 M CB 0.522 33.232 32.600 0.183 0.000 1.606 245 M HN 0.220 nan 8.290 nan 0.000 0.448 246 R N 4.088 124.602 120.500 0.023 0.000 2.621 246 R HA 0.751 5.091 4.340 0.000 0.000 0.284 246 R C -1.510 174.635 176.300 -0.257 0.000 0.998 246 R CA -1.033 54.983 56.100 -0.140 0.000 0.895 246 R CB 1.560 31.814 30.300 -0.077 0.000 1.195 246 R HN 0.676 nan 8.270 nan 0.000 0.450 247 V N -0.462 119.097 119.914 -0.592 0.000 2.823 247 V HA 0.787 4.908 4.120 0.000 0.000 0.312 247 V C -1.037 174.673 176.094 -0.640 0.000 1.072 247 V CA -0.914 61.072 62.300 -0.522 0.000 0.937 247 V CB 1.843 33.114 31.823 -0.920 0.000 1.013 247 V HN 0.618 nan 8.190 nan 0.000 0.430 248 F N 0.980 121.011 119.950 0.134 0.000 2.565 248 F HA 0.731 5.258 4.527 0.000 0.000 0.313 248 F C 0.138 176.070 175.800 0.219 0.000 1.091 248 F CA -0.794 57.315 58.000 0.182 0.000 0.915 248 F CB 1.794 40.935 39.000 0.236 0.000 1.208 248 F HN 0.966 nan 8.300 nan 0.000 0.453 249 C N 2.458 121.946 119.300 0.313 0.000 2.039 249 C HA -0.097 4.363 4.460 0.000 0.000 0.250 249 C C -2.418 172.654 174.990 0.138 0.000 0.845 249 C CA -1.862 57.279 59.018 0.204 0.000 3.028 249 C CB -2.195 25.668 27.740 0.205 0.000 1.739 249 C HN 0.429 nan 8.230 nan 0.000 0.311 250 P HA 0.493 nan 4.420 nan 0.000 0.269 250 P C -0.054 177.250 177.300 0.007 0.000 1.209 250 P CA 0.378 63.506 63.100 0.047 0.000 0.776 250 P CB 0.612 32.330 31.700 0.029 0.000 0.876 251 R N 1.396 121.869 120.500 -0.045 0.000 2.752 251 R HA 0.736 5.076 4.340 0.000 0.000 0.271 251 R C -3.126 173.107 176.300 -0.112 0.000 1.026 251 R CA -2.203 53.854 56.100 -0.072 0.000 0.901 251 R CB -0.917 29.331 30.300 -0.086 0.000 1.243 251 R HN 0.100 nan 8.270 nan 0.000 0.463 252 P HA 0.150 nan 4.420 nan 0.000 0.270 252 P C -0.536 176.686 177.300 -0.129 0.000 1.223 252 P CA -0.307 62.744 63.100 -0.081 0.000 0.785 252 P CB 0.734 32.410 31.700 -0.040 0.000 0.923 253 T N -2.084 112.413 114.554 -0.094 0.000 2.876 253 T HA 0.443 4.793 4.350 0.000 0.000 0.277 253 T C 0.053 174.744 174.700 -0.015 0.000 0.997 253 T CA -0.757 61.283 62.100 -0.100 0.000 0.966 253 T CB 0.177 69.001 68.868 -0.073 0.000 1.312 253 T HN 0.036 nan 8.240 nan 0.000 0.598 254 V N 1.435 121.354 119.914 0.008 0.000 2.686 254 V HA 0.263 4.383 4.120 0.000 0.000 0.295 254 V C 0.285 176.436 176.094 0.095 0.000 1.055 254 V CA -0.652 61.679 62.300 0.052 0.000 1.050 254 V CB 0.095 31.934 31.823 0.027 0.000 0.984 254 V HN 0.777 nan 8.190 nan 0.000 0.482 255 F N 5.143 125.071 119.950 -0.036 0.000 2.563 255 F HA 0.285 4.812 4.527 0.000 0.000 0.363 255 F C -0.316 175.460 175.800 -0.040 0.000 1.123 255 F CA 0.030 57.993 58.000 -0.062 0.000 1.307 255 F CB 0.261 39.202 39.000 -0.097 0.000 1.115 255 F HN 0.424 nan 8.300 nan 0.000 0.592 256 F N 7.951 127.149 119.950 -1.253 0.000 2.467 256 F HA 0.519 5.046 4.527 0.000 0.000 0.336 256 F C -2.423 172.486 175.800 -1.486 0.000 1.123 256 F CA -2.952 54.471 58.000 -0.962 0.000 0.964 256 F CB 0.936 39.576 39.000 -0.600 0.000 1.136 256 F HN 0.307 nan 8.300 nan 0.000 0.447 257 P HA -0.031 nan 4.420 nan 0.000 0.267 257 P C -1.248 175.835 177.300 -0.362 0.000 1.205 257 P CA 0.276 62.998 63.100 -0.630 0.000 0.765 257 P CB 0.251 31.689 31.700 -0.437 0.000 0.828 258 W N 5.255 126.580 121.300 0.042 0.000 2.381 258 W HA 0.204 4.864 4.660 0.000 0.000 0.321 258 W C -1.577 174.982 176.519 0.066 0.000 1.407 258 W CA -1.857 55.538 57.345 0.083 0.000 1.274 258 W CB -0.534 28.995 29.460 0.114 0.000 1.310 258 W HN 0.332 nan 8.180 nan 0.000 0.551 259 P HA 0.005 nan 4.420 nan 0.000 0.263 259 P C 0.052 177.461 177.300 0.182 0.000 1.276 259 P CA 0.223 63.450 63.100 0.211 0.000 0.986 259 P CB 0.103 31.919 31.700 0.193 0.000 1.105 260 T N 0.221 114.865 114.554 0.150 0.000 3.607 260 T HA 0.222 4.572 4.350 0.000 0.000 0.225 260 T C 0.873 175.618 174.700 0.076 0.000 0.904 260 T CA 0.238 62.403 62.100 0.109 0.000 0.962 260 T CB -0.255 68.670 68.868 0.095 0.000 1.221 260 T HN 0.242 nan 8.240 nan 0.000 0.641 261 S N -0.435 115.312 115.700 0.077 0.000 5.461 261 S HA 0.508 4.978 4.470 0.000 0.000 0.132 261 S C 1.263 175.895 174.600 0.053 0.000 1.056 261 S CA 0.172 58.409 58.200 0.060 0.000 1.361 261 S CB -0.114 63.126 63.200 0.067 0.000 2.077 261 S HN 0.579 nan 8.310 nan 0.000 0.692 262 G N 0.409 109.247 108.800 0.063 0.000 3.019 262 G HA2 0.461 4.421 3.960 0.000 0.000 0.152 262 G HA3 0.461 4.421 3.960 0.000 0.000 0.152 262 G C -0.918 174.016 174.900 0.056 0.000 1.320 262 G CA 0.576 45.707 45.100 0.051 0.000 1.013 262 G HN 0.423 nan 8.290 nan 0.000 0.593 263 D N -1.141 119.289 120.400 0.049 0.000 2.712 263 D HA 0.184 4.825 4.640 0.000 0.000 0.300 263 D C 0.044 176.370 176.300 0.043 0.000 1.521 263 D CA -0.267 53.761 54.000 0.046 0.000 0.790 263 D CB -0.210 40.607 40.800 0.028 0.000 1.155 263 D HN 0.549 nan 8.370 nan 0.000 0.456 264 K N -1.130 119.301 120.400 0.052 0.000 2.772 264 K HA 0.200 4.520 4.320 0.000 0.000 0.292 264 K C -1.183 175.452 176.600 0.058 0.000 1.049 264 K CA -0.809 55.502 56.287 0.040 0.000 0.846 264 K CB 0.315 32.826 32.500 0.018 0.000 1.514 264 K HN -0.117 nan 8.250 nan 0.000 0.373 265 I N -0.468 120.126 120.570 0.040 0.000 5.919 265 I HA 0.346 4.516 4.170 0.000 0.000 0.200 265 I C -0.124 176.020 176.117 0.045 0.000 0.707 265 I CA 0.797 62.138 61.300 0.068 0.000 2.435 265 I CB 0.934 38.999 38.000 0.109 0.000 1.363 265 I HN 1.037 nan 8.210 nan 0.000 0.496 266 D N -1.451 118.972 120.400 0.039 0.000 4.962 266 D HA 0.146 4.786 4.640 0.000 0.000 0.223 266 D C -1.249 175.064 176.300 0.022 0.000 1.868 266 D CA 0.253 54.269 54.000 0.026 0.000 0.779 266 D CB 0.427 41.249 40.800 0.037 0.000 2.868 266 D HN 0.318 nan 8.370 nan 0.000 0.396 267 M N 0.428 120.050 119.600 0.037 0.000 2.624 267 M HA 0.437 4.917 4.480 0.000 0.000 0.286 267 M C -1.012 175.311 176.300 0.039 0.000 1.095 267 M CA -0.010 55.312 55.300 0.036 0.000 0.865 267 M CB 0.442 33.051 32.600 0.015 0.000 1.762 267 M HN 0.530 nan 8.290 nan 0.000 0.527 268 T N 0.000 114.576 114.554 0.037 0.000 3.816 268 T HA 0.000 4.350 4.350 0.000 0.000 0.228 268 T CA 0.000 62.115 62.100 0.026 0.000 1.349 268 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 268 T HN 0.000 nan 8.240 nan 0.000 0.658