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 2nxe_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWVYRLKGTL EALDPILPGL FDGGARGLWE REGEVWAFFP APVDLPYEGV DATA SEQUENCE WEEVGDEDWL EAWRRDLKPA LAPPFVVLAP WHTWEGAEIP LVIEPGMAFG DATA SEQUENCE TGHHETTRLA LKALARHLRP GDKVLDLGTG SGVLAIAAEK LGGKALGVDI DATA SEQUENCE DPMVLPQAEA NAKRNGVRPR FLEGSLEAAL PFGPFDLLVA NLYAELHAAL DATA SEQUENCE APRYREALVP GGRALLTGIL KDRAPLVREA MAGAGFRPLE EAAEGEWVLL DATA SEQUENCE AYGR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.468 176.300 0.280 0.000 1.140 1 M CA 0.000 55.505 55.300 0.342 0.000 0.988 1 M CB 0.000 32.818 32.600 0.363 0.000 1.302 2 W N 0.770 122.253 121.300 0.305 0.000 2.761 2 W HA 0.789 5.455 4.660 0.010 0.000 0.340 2 W C -1.145 175.600 176.519 0.377 0.000 1.072 2 W CA -0.663 56.879 57.345 0.327 0.000 1.215 2 W CB 1.978 31.609 29.460 0.285 0.000 1.420 2 W HN 0.579 nan 8.180 nan 0.000 0.519 3 V N 3.885 124.025 119.914 0.377 0.000 2.555 3 V HA 0.483 4.609 4.120 0.009 0.000 0.302 3 V C -1.837 174.216 176.094 -0.068 0.000 1.038 3 V CA -0.942 61.325 62.300 -0.054 0.000 0.887 3 V CB 1.427 32.941 31.823 -0.514 0.000 0.991 3 V HN 0.400 nan 8.190 nan 0.000 0.434 4 Y N 6.802 126.816 120.300 -0.478 0.000 2.356 4 Y HA 0.613 5.169 4.550 0.009 0.000 0.334 4 Y C 0.250 175.782 175.900 -0.613 0.000 0.958 4 Y CA -0.753 56.841 58.100 -0.843 0.000 1.196 4 Y CB 0.966 38.697 38.460 -1.214 0.000 1.137 4 Y HN 0.613 nan 8.280 nan 0.000 0.485 5 R N 6.468 126.447 120.500 -0.868 0.000 2.265 5 R HA 0.602 4.947 4.340 0.009 0.000 0.319 5 R C -1.376 174.564 176.300 -0.600 0.000 1.006 5 R CA -0.587 55.076 56.100 -0.729 0.000 0.880 5 R CB 1.076 30.937 30.300 -0.733 0.000 1.077 5 R HN 0.653 nan 8.270 nan 0.000 0.454 6 L N 3.183 124.203 121.223 -0.339 0.000 2.365 6 L HA 0.448 4.794 4.340 0.009 0.000 0.273 6 L C -0.375 176.468 176.870 -0.045 0.000 1.000 6 L CA -1.284 53.416 54.840 -0.233 0.000 0.819 6 L CB 1.760 43.700 42.059 -0.198 0.000 1.284 6 L HN 0.266 nan 8.230 nan 0.000 0.418 7 K N 2.251 122.646 120.400 -0.008 0.000 2.322 7 K HA 0.735 5.061 4.320 0.009 0.000 0.283 7 K C 0.329 176.997 176.600 0.113 0.000 1.042 7 K CA -0.040 56.313 56.287 0.110 0.000 0.958 7 K CB 1.015 33.593 32.500 0.131 0.000 0.984 7 K HN 0.848 nan 8.250 nan 0.000 0.473 8 G N 0.874 109.783 108.800 0.182 0.000 2.334 8 G HA2 -0.010 3.955 3.960 0.009 0.000 0.315 8 G HA3 -0.010 3.955 3.960 0.009 0.000 0.315 8 G C -0.896 174.076 174.900 0.121 0.000 1.284 8 G CA -0.422 44.767 45.100 0.148 0.000 0.985 8 G HN 0.662 nan 8.290 nan 0.000 0.504 9 T N -1.314 113.286 114.554 0.076 0.000 2.949 9 T HA 0.662 5.018 4.350 0.009 0.000 0.287 9 T C 1.699 176.411 174.700 0.019 0.000 1.034 9 T CA -0.230 61.901 62.100 0.051 0.000 1.018 9 T CB 1.693 70.575 68.868 0.023 0.000 1.135 9 T HN 0.690 nan 8.240 nan 0.000 0.532 10 L N -0.046 121.185 121.223 0.014 0.000 2.079 10 L HA -0.063 4.282 4.340 0.009 0.000 0.210 10 L C 2.949 179.807 176.870 -0.019 0.000 1.081 10 L CA 1.587 56.423 54.840 -0.005 0.000 0.752 10 L CB -0.581 41.479 42.059 0.001 0.000 0.896 10 L HN 0.854 nan 8.230 nan 0.000 0.433 11 E N 0.168 120.354 120.200 -0.022 0.000 2.058 11 E HA -0.255 4.101 4.350 0.009 0.000 0.194 11 E C 2.247 178.824 176.600 -0.038 0.000 0.997 11 E CA 1.392 57.772 56.400 -0.035 0.000 0.801 11 E CB -0.063 29.605 29.700 -0.053 0.000 0.746 11 E HN 0.463 nan 8.360 nan 0.000 0.450 12 A N 0.279 123.079 122.820 -0.034 0.000 1.930 12 A HA -0.063 4.262 4.320 0.009 0.000 0.217 12 A C 1.973 179.535 177.584 -0.037 0.000 1.175 12 A CA 0.850 52.869 52.037 -0.031 0.000 0.627 12 A CB -0.295 18.697 19.000 -0.013 0.000 0.815 12 A HN 0.285 nan 8.150 nan 0.000 0.443 13 L N -0.572 120.624 121.223 -0.044 0.000 2.592 13 L HA 0.013 4.358 4.340 0.009 0.000 0.227 13 L C 1.636 178.448 176.870 -0.097 0.000 1.127 13 L CA 0.406 55.199 54.840 -0.078 0.000 0.884 13 L CB -0.290 41.717 42.059 -0.086 0.000 1.065 13 L HN 0.378 nan 8.230 nan 0.000 0.457 14 D N 1.421 121.783 120.400 -0.063 0.000 2.157 14 D HA -0.203 4.443 4.640 0.009 0.000 0.191 14 D C -0.638 175.626 176.300 -0.060 0.000 1.004 14 D CA 1.746 55.715 54.000 -0.050 0.000 0.854 14 D CB -0.363 40.420 40.800 -0.029 0.000 0.936 14 D HN 0.183 nan 8.370 nan 0.000 0.446 15 P HA 0.005 nan 4.420 nan 0.000 0.223 15 P C 1.437 178.684 177.300 -0.088 0.000 1.151 15 P CA 0.907 63.977 63.100 -0.049 0.000 0.787 15 P CB -0.210 31.472 31.700 -0.030 0.000 0.788 16 I N -5.486 114.970 120.570 -0.191 0.000 3.860 16 I HA 0.073 4.248 4.170 0.009 0.000 0.319 16 I C 1.662 177.536 176.117 -0.405 0.000 1.279 16 I CA 0.362 61.425 61.300 -0.394 0.000 1.220 16 I CB -0.629 36.872 38.000 -0.832 0.000 1.027 16 I HN -0.239 nan 8.210 nan 0.000 0.428 17 L N 1.343 122.399 121.223 -0.278 0.000 2.013 17 L HA -0.076 4.269 4.340 0.009 0.000 0.212 17 L C -0.058 176.607 176.870 -0.342 0.000 1.073 17 L CA 1.702 56.337 54.840 -0.343 0.000 0.753 17 L CB -2.355 39.597 42.059 -0.178 0.000 0.890 17 L HN 0.253 nan 8.230 nan 0.000 0.432 18 P HA -0.163 nan 4.420 nan 0.000 0.216 18 P C 1.573 178.915 177.300 0.070 0.000 1.150 18 P CA 1.852 65.019 63.100 0.111 0.000 0.843 18 P CB -0.217 31.538 31.700 0.091 0.000 0.787 19 G N -0.442 108.370 108.800 0.021 0.000 2.402 19 G HA2 -0.193 3.773 3.960 0.009 0.000 0.216 19 G HA3 -0.193 3.773 3.960 0.009 0.000 0.216 19 G C 1.482 176.467 174.900 0.142 0.000 1.162 19 G CA 0.411 45.600 45.100 0.148 0.000 0.777 19 G HN 0.225 nan 8.290 nan 0.000 0.539 20 L N -0.563 120.630 121.223 -0.050 0.000 2.042 20 L HA -0.047 4.298 4.340 0.009 0.000 0.210 20 L C 2.738 179.536 176.870 -0.121 0.000 1.076 20 L CA 1.079 55.881 54.840 -0.064 0.000 0.749 20 L CB -0.515 41.346 42.059 -0.329 0.000 0.893 20 L HN 0.210 nan 8.230 nan 0.000 0.432 21 F N -0.075 119.886 119.950 0.018 0.000 2.146 21 F HA -0.189 4.343 4.527 0.009 0.000 0.298 21 F C 2.330 178.143 175.800 0.022 0.000 1.096 21 F CA 0.600 58.584 58.000 -0.027 0.000 1.275 21 F CB -0.389 38.590 39.000 -0.036 0.000 1.008 21 F HN 0.083 nan 8.300 nan 0.000 0.480 22 D N 0.209 120.738 120.400 0.215 0.000 2.182 22 D HA -0.134 4.511 4.640 0.009 0.000 0.201 22 D C 2.375 178.769 176.300 0.157 0.000 0.986 22 D CA 1.362 55.456 54.000 0.156 0.000 0.847 22 D CB -0.792 40.086 40.800 0.129 0.000 0.942 22 D HN 0.322 nan 8.370 nan 0.000 0.467 23 G N -0.989 107.940 108.800 0.214 0.000 2.744 23 G HA2 0.212 4.177 3.960 0.009 0.000 0.211 23 G HA3 0.212 4.177 3.960 0.009 0.000 0.211 23 G C 1.149 176.284 174.900 0.392 0.000 1.143 23 G CA 0.642 45.916 45.100 0.290 0.000 0.788 23 G HN 0.484 nan 8.290 nan 0.000 0.534 24 G N -1.605 107.350 108.800 0.259 0.000 2.175 24 G HA2 0.185 4.150 3.960 0.009 0.000 0.182 24 G HA3 0.185 4.150 3.960 0.009 0.000 0.182 24 G C 0.419 175.244 174.900 -0.125 0.000 1.003 24 G CA 0.045 45.244 45.100 0.165 0.000 0.666 24 G HN 1.242 nan 8.290 nan 0.000 0.506 25 A N -0.112 122.398 122.820 -0.516 0.000 2.524 25 A HA 0.653 4.978 4.320 0.009 0.000 0.250 25 A C 1.250 178.739 177.584 -0.158 0.000 1.078 25 A CA 0.892 52.405 52.037 -0.874 0.000 0.761 25 A CB 0.239 18.766 19.000 -0.789 0.000 1.012 25 A HN 0.361 nan 8.150 nan 0.000 0.500 26 R N 1.210 121.650 120.500 -0.099 0.000 2.312 26 R HA 0.301 4.647 4.340 0.009 0.000 0.205 26 R C 0.838 177.178 176.300 0.067 0.000 0.904 26 R CA 0.900 57.013 56.100 0.023 0.000 1.052 26 R CB 0.687 31.015 30.300 0.047 0.000 1.014 26 R HN 0.919 nan 8.270 nan 0.000 0.503 27 G N -1.206 107.679 108.800 0.142 0.000 2.623 27 G HA2 0.582 4.547 3.960 0.009 0.000 0.290 27 G HA3 0.582 4.547 3.960 0.009 0.000 0.290 27 G C -1.877 173.205 174.900 0.302 0.000 1.437 27 G CA -0.614 44.592 45.100 0.177 0.000 0.798 27 G HN -0.008 nan 8.290 nan 0.000 0.488 28 L N -0.860 120.470 121.223 0.179 0.000 2.505 28 L HA 0.638 4.984 4.340 0.009 0.000 0.259 28 L C -1.726 175.145 176.870 0.001 0.000 0.952 28 L CA -0.567 54.375 54.840 0.171 0.000 0.840 28 L CB 3.000 45.109 42.059 0.084 0.000 1.358 28 L HN 0.661 nan 8.230 nan 0.000 0.409 29 W N 1.188 122.616 121.300 0.214 0.000 2.957 29 W HA 0.392 5.058 4.660 0.011 0.000 0.336 29 W C -0.303 176.238 176.519 0.038 0.000 1.087 29 W CA -0.291 57.126 57.345 0.120 0.000 1.235 29 W CB 2.091 31.631 29.460 0.133 0.000 1.399 29 W HN 0.349 nan 8.180 nan 0.000 0.480 30 E N 4.330 124.702 120.200 0.286 0.000 2.259 30 E HA 0.371 4.726 4.350 0.009 0.000 0.281 30 E C 0.203 176.865 176.600 0.103 0.000 1.037 30 E CA 0.025 56.520 56.400 0.159 0.000 0.854 30 E CB 0.680 30.450 29.700 0.116 0.000 1.051 30 E HN 0.399 nan 8.360 nan 0.000 0.409 31 R N 2.765 123.256 120.500 -0.016 0.000 3.151 31 R HA 0.244 4.589 4.340 0.009 0.000 0.231 31 R C -0.458 175.785 176.300 -0.096 0.000 1.511 31 R CA -0.907 55.087 56.100 -0.175 0.000 1.047 31 R CB 0.429 30.439 30.300 -0.484 0.000 1.565 31 R HN 0.530 nan 8.270 nan 0.000 0.513 32 E N 0.891 120.986 120.200 -0.175 0.000 1.944 32 E HA 0.108 4.463 4.350 0.009 0.000 0.272 32 E C 0.149 176.676 176.600 -0.121 0.000 1.195 32 E CA 0.479 56.704 56.400 -0.291 0.000 0.926 32 E CB -0.250 29.160 29.700 -0.483 0.000 1.051 32 E HN 0.795 nan 8.360 nan 0.000 0.404 33 G N 3.905 112.745 108.800 0.068 0.000 2.155 33 G HA2 -0.292 3.673 3.960 0.009 0.000 0.257 33 G HA3 -0.292 3.673 3.960 0.009 0.000 0.257 33 G C -0.049 175.009 174.900 0.264 0.000 0.983 33 G CA 0.544 45.775 45.100 0.218 0.000 0.676 33 G HN 0.580 nan 8.290 nan 0.000 0.528 34 E N -1.617 118.697 120.200 0.190 0.000 2.408 34 E HA 0.605 4.961 4.350 0.009 0.000 0.275 34 E C -1.083 175.634 176.600 0.195 0.000 0.935 34 E CA -0.969 55.564 56.400 0.221 0.000 0.775 34 E CB 2.808 32.714 29.700 0.344 0.000 1.277 34 E HN 0.121 nan 8.360 nan 0.000 0.455 35 V N 1.737 121.774 119.914 0.205 0.000 2.487 35 V HA 0.327 4.452 4.120 0.009 0.000 0.298 35 V C -1.293 174.978 176.094 0.294 0.000 1.028 35 V CA -0.724 61.690 62.300 0.190 0.000 0.860 35 V CB 0.891 32.755 31.823 0.069 0.000 0.991 35 V HN 0.559 nan 8.190 nan 0.000 0.427 36 W N 3.289 124.516 121.300 -0.121 0.000 2.391 36 W HA 0.758 5.424 4.660 0.009 0.000 0.311 36 W C 0.194 176.459 176.519 -0.424 0.000 1.087 36 W CA -1.058 56.078 57.345 -0.347 0.000 1.209 36 W CB 1.522 30.696 29.460 -0.477 0.000 1.273 36 W HN 0.609 nan 8.180 nan 0.000 0.482 37 A N 4.451 127.100 122.820 -0.285 0.000 2.303 37 A HA 0.814 5.139 4.320 0.009 0.000 0.320 37 A C -1.551 175.909 177.584 -0.207 0.000 1.192 37 A CA -0.550 51.403 52.037 -0.140 0.000 0.821 37 A CB 0.176 19.239 19.000 0.105 0.000 1.188 37 A HN 0.392 nan 8.150 nan 0.000 0.492 38 F N 1.920 121.915 119.950 0.075 0.000 2.427 38 F HA 0.686 5.218 4.527 0.008 0.000 0.346 38 F C -0.466 175.384 175.800 0.084 0.000 1.120 38 F CA -0.317 57.778 58.000 0.158 0.000 1.033 38 F CB 1.365 40.388 39.000 0.038 0.000 1.126 38 F HN 0.439 nan 8.300 nan 0.000 0.462 39 F N 3.285 123.478 119.950 0.406 0.000 2.577 39 F HA 0.441 4.973 4.527 0.009 0.000 0.318 39 F C -1.598 174.393 175.800 0.319 0.000 1.065 39 F CA -2.244 55.957 58.000 0.335 0.000 0.929 39 F CB 1.618 40.836 39.000 0.362 0.000 1.237 39 F HN 0.190 nan 8.300 nan 0.000 0.468 40 P HA 0.010 nan 4.420 nan 0.000 0.218 40 P C -0.264 177.227 177.300 0.319 0.000 1.149 40 P CA 1.155 64.439 63.100 0.305 0.000 0.817 40 P CB 0.567 32.383 31.700 0.193 0.000 0.785 41 A N -1.033 121.890 122.820 0.172 0.000 2.612 41 A HA 0.634 4.960 4.320 0.009 0.000 0.293 41 A C -3.037 174.096 177.584 -0.751 0.000 1.075 41 A CA -1.516 50.368 52.037 -0.255 0.000 0.680 41 A CB 0.819 19.696 19.000 -0.204 0.000 1.279 41 A HN -0.190 nan 8.150 nan 0.000 0.411 42 P HA 0.481 nan 4.420 nan 0.000 0.274 42 P C -0.446 176.045 177.300 -1.348 0.000 1.231 42 P CA -0.046 61.738 63.100 -2.194 0.000 0.790 42 P CB 1.121 31.256 31.700 -2.608 0.000 0.951 43 V N -1.834 117.333 119.914 -1.246 0.000 3.007 43 V HA 0.492 4.618 4.120 0.009 0.000 0.311 43 V C -0.488 175.372 176.094 -0.389 0.000 1.120 43 V CA -1.043 60.914 62.300 -0.573 0.000 0.980 43 V CB 2.046 33.691 31.823 -0.297 0.000 1.033 43 V HN 0.261 nan 8.190 nan 0.000 0.429 44 D N 2.922 123.172 120.400 -0.251 0.000 2.339 44 D HA 0.569 5.214 4.640 0.009 0.000 0.256 44 D C -0.463 175.758 176.300 -0.130 0.000 1.214 44 D CA 0.520 54.434 54.000 -0.143 0.000 0.877 44 D CB 1.259 41.980 40.800 -0.133 0.000 1.111 44 D HN 0.511 nan 8.370 nan 0.000 0.478 45 L N 3.916 125.066 121.223 -0.122 0.000 2.354 45 L HA 0.378 4.724 4.340 0.009 0.000 0.269 45 L C -1.305 175.390 176.870 -0.292 0.000 1.005 45 L CA -1.584 53.092 54.840 -0.273 0.000 0.819 45 L CB 2.241 44.068 42.059 -0.387 0.000 1.311 45 L HN 0.190 nan 8.230 nan 0.000 0.423 46 P HA -0.001 nan 4.420 nan 0.000 0.249 46 P C 0.682 177.821 177.300 -0.269 0.000 1.229 46 P CA 0.736 63.590 63.100 -0.410 0.000 0.788 46 P CB 0.131 31.551 31.700 -0.467 0.000 1.072 47 Y N 0.745 121.093 120.300 0.079 0.000 2.490 47 Y HA 0.110 4.665 4.550 0.009 0.000 0.281 47 Y C 0.799 176.736 175.900 0.061 0.000 1.174 47 Y CA -0.256 57.896 58.100 0.087 0.000 1.295 47 Y CB -0.338 38.201 38.460 0.133 0.000 1.062 47 Y HN -0.034 nan 8.280 nan 0.000 0.522 48 E N -0.234 120.071 120.200 0.175 0.000 2.637 48 E HA -0.179 4.177 4.350 0.009 0.000 0.265 48 E C 0.814 177.374 176.600 -0.067 0.000 1.073 48 E CA 0.112 56.549 56.400 0.061 0.000 0.778 48 E CB -1.498 28.220 29.700 0.030 0.000 1.362 48 E HN 0.614 nan 8.360 nan 0.000 0.413 49 G N 0.358 109.012 108.800 -0.244 0.000 2.543 49 G HA2 0.550 4.515 3.960 0.009 0.000 0.290 49 G HA3 0.550 4.515 3.960 0.009 0.000 0.290 49 G C 0.136 174.628 174.900 -0.680 0.000 1.310 49 G CA -0.019 44.602 45.100 -0.800 0.000 1.025 49 G HN 0.422 nan 8.290 nan 0.000 0.502 50 V N -2.957 116.525 119.914 -0.720 0.000 2.459 50 V HA 0.611 4.736 4.120 0.009 0.000 0.295 50 V C -1.061 174.839 176.094 -0.323 0.000 1.029 50 V CA -1.559 60.533 62.300 -0.346 0.000 0.874 50 V CB 1.164 32.878 31.823 -0.182 0.000 0.985 50 V HN 0.614 nan 8.190 nan 0.000 0.438 51 W N 2.650 124.021 121.300 0.118 0.000 2.311 51 W HA 0.583 5.248 4.660 0.009 0.000 0.310 51 W C 0.433 177.080 176.519 0.213 0.000 1.274 51 W CA 0.082 57.583 57.345 0.260 0.000 1.215 51 W CB 0.831 30.473 29.460 0.303 0.000 1.227 51 W HN 0.640 nan 8.180 nan 0.000 0.523 52 E N 1.893 122.324 120.200 0.386 0.000 2.256 52 E HA 0.104 4.459 4.350 0.009 0.000 0.268 52 E C -1.084 175.375 176.600 -0.234 0.000 0.877 52 E CA -1.223 55.205 56.400 0.048 0.000 0.757 52 E CB 1.911 31.552 29.700 -0.098 0.000 1.183 52 E HN 0.309 nan 8.360 nan 0.000 0.418 53 E N 2.128 121.857 120.200 -0.786 0.000 2.299 53 E HA 0.066 4.421 4.350 0.009 0.000 0.272 53 E C 0.151 176.503 176.600 -0.414 0.000 1.043 53 E CA -0.033 55.689 56.400 -1.129 0.000 0.895 53 E CB 0.730 29.778 29.700 -1.088 0.000 1.011 53 E HN 0.375 nan 8.360 nan 0.000 0.432 54 V N 1.856 121.629 119.914 -0.235 0.000 3.398 54 V HA 0.499 4.624 4.120 0.009 0.000 0.298 54 V C 0.876 177.034 176.094 0.107 0.000 1.496 54 V CA 0.250 62.578 62.300 0.048 0.000 1.044 54 V CB -0.068 31.904 31.823 0.248 0.000 0.880 54 V HN 0.547 nan 8.190 nan 0.000 0.443 55 G N 1.693 110.503 108.800 0.017 0.000 2.468 55 G HA2 0.302 4.267 3.960 0.009 0.000 0.264 55 G HA3 0.302 4.267 3.960 0.009 0.000 0.264 55 G C 0.664 175.610 174.900 0.078 0.000 1.460 55 G CA 0.758 45.908 45.100 0.084 0.000 1.060 55 G HN 0.972 nan 8.290 nan 0.000 0.543 56 D N -1.336 119.110 120.400 0.077 0.000 3.043 56 D HA -0.237 4.408 4.640 0.009 0.000 0.215 56 D C 0.402 176.740 176.300 0.064 0.000 1.165 56 D CA 2.218 56.256 54.000 0.063 0.000 0.953 56 D CB -1.474 39.352 40.800 0.043 0.000 1.115 56 D HN 0.852 nan 8.370 nan 0.000 0.392 57 E N -1.506 118.748 120.200 0.089 0.000 2.435 57 E HA 0.377 4.732 4.350 0.009 0.000 0.272 57 E C -1.398 175.265 176.600 0.106 0.000 1.031 57 E CA -0.917 55.530 56.400 0.078 0.000 0.872 57 E CB 0.384 30.123 29.700 0.064 0.000 1.588 57 E HN -0.081 nan 8.360 nan 0.000 0.460 58 D N 1.566 121.995 120.400 0.050 0.000 2.338 58 D HA 0.007 4.652 4.640 0.009 0.000 0.255 58 D C 1.016 177.344 176.300 0.046 0.000 1.237 58 D CA -0.487 53.508 54.000 -0.009 0.000 0.883 58 D CB 0.163 40.897 40.800 -0.110 0.000 1.087 58 D HN 0.590 nan 8.370 nan 0.000 0.485 59 W N 4.432 125.796 121.300 0.107 0.000 2.363 59 W HA -0.140 4.526 4.660 0.010 0.000 0.296 59 W C 0.999 177.652 176.519 0.225 0.000 1.212 59 W CA 0.025 57.504 57.345 0.223 0.000 1.260 59 W CB -0.872 28.810 29.460 0.370 0.000 1.131 59 W HN 0.334 nan 8.180 nan 0.000 0.530 60 L N 0.967 121.659 121.223 -0.884 0.000 2.027 60 L HA -0.223 4.122 4.340 0.009 0.000 0.206 60 L C 2.898 179.667 176.870 -0.168 0.000 1.074 60 L CA 2.332 56.673 54.840 -0.831 0.000 0.745 60 L CB -0.519 40.826 42.059 -1.190 0.000 0.898 60 L HN -0.039 nan 8.230 nan 0.000 0.433 61 E N 0.120 120.201 120.200 -0.198 0.000 2.110 61 E HA -0.183 4.172 4.350 0.009 0.000 0.193 61 E C 1.971 178.550 176.600 -0.036 0.000 0.988 61 E CA 1.474 57.799 56.400 -0.125 0.000 0.804 61 E CB -0.064 29.549 29.700 -0.146 0.000 0.745 61 E HN 0.453 nan 8.360 nan 0.000 0.458 62 A N -0.077 122.780 122.820 0.062 0.000 1.873 62 A HA -0.150 4.175 4.320 0.009 0.000 0.215 62 A C 2.165 179.854 177.584 0.175 0.000 1.186 62 A CA 1.510 53.617 52.037 0.116 0.000 0.616 62 A CB -1.326 17.785 19.000 0.186 0.000 0.823 62 A HN 0.618 nan 8.150 nan 0.000 0.442 63 W N 0.766 122.132 121.300 0.110 0.000 2.355 63 W HA -0.194 4.473 4.660 0.012 0.000 0.309 63 W C 2.340 178.886 176.519 0.046 0.000 1.206 63 W CA 2.095 59.528 57.345 0.146 0.000 1.284 63 W CB -0.239 29.347 29.460 0.209 0.000 1.145 63 W HN 0.264 nan 8.180 nan 0.000 0.502 64 R N 0.671 121.058 120.500 -0.190 0.000 2.083 64 R HA -0.178 4.167 4.340 0.009 0.000 0.237 64 R C 2.322 178.418 176.300 -0.341 0.000 1.137 64 R CA 1.904 57.720 56.100 -0.474 0.000 0.951 64 R CB -0.593 29.551 30.300 -0.259 0.000 0.851 64 R HN 0.232 nan 8.270 nan 0.000 0.434 65 R N -0.089 120.270 120.500 -0.235 0.000 2.148 65 R HA -0.124 4.222 4.340 0.009 0.000 0.227 65 R C 1.598 177.868 176.300 -0.050 0.000 1.103 65 R CA 1.492 57.496 56.100 -0.161 0.000 0.983 65 R CB -0.233 29.989 30.300 -0.129 0.000 0.874 65 R HN 0.341 nan 8.270 nan 0.000 0.451 66 D N 0.048 120.401 120.400 -0.078 0.000 2.347 66 D HA 0.007 4.653 4.640 0.009 0.000 0.213 66 D C 0.114 176.386 176.300 -0.048 0.000 0.985 66 D CA 0.052 54.034 54.000 -0.031 0.000 0.879 66 D CB 0.253 41.053 40.800 0.001 0.000 0.919 66 D HN -0.019 nan 8.370 nan 0.000 0.526 67 L N 1.186 122.330 121.223 -0.132 0.000 2.490 67 L HA 0.134 4.479 4.340 0.009 0.000 0.274 67 L C 0.565 177.570 176.870 0.225 0.000 1.201 67 L CA 0.506 55.293 54.840 -0.088 0.000 0.869 67 L CB 0.621 42.554 42.059 -0.210 0.000 1.123 67 L HN -0.045 nan 8.230 nan 0.000 0.484 68 K N 3.371 123.863 120.400 0.154 0.000 2.350 68 K HA 0.499 4.824 4.320 0.009 0.000 0.241 68 K C -2.454 174.016 176.600 -0.217 0.000 0.994 68 K CA -1.921 54.343 56.287 -0.038 0.000 0.839 68 K CB 1.491 33.993 32.500 0.003 0.000 1.244 68 K HN 0.221 nan 8.250 nan 0.000 0.443 69 P HA -0.067 nan 4.420 nan 0.000 0.265 69 P C -1.437 175.631 177.300 -0.387 0.000 1.187 69 P CA 0.179 62.957 63.100 -0.536 0.000 0.766 69 P CB 0.501 31.837 31.700 -0.606 0.000 0.820 70 A N 4.246 126.806 122.820 -0.433 0.000 2.256 70 A HA 0.422 4.747 4.320 0.009 0.000 0.317 70 A C -0.354 177.018 177.584 -0.353 0.000 1.318 70 A CA -0.619 51.190 52.037 -0.379 0.000 0.894 70 A CB -0.204 18.480 19.000 -0.526 0.000 1.165 70 A HN 0.504 nan 8.150 nan 0.000 0.525 71 L N 2.095 123.146 121.223 -0.286 0.000 2.349 71 L HA 0.515 4.861 4.340 0.009 0.000 0.275 71 L C 0.633 177.438 176.870 -0.108 0.000 1.115 71 L CA 0.031 54.733 54.840 -0.229 0.000 0.820 71 L CB 1.556 43.520 42.059 -0.158 0.000 1.135 71 L HN 0.794 nan 8.230 nan 0.000 0.445 72 A N 5.231 128.022 122.820 -0.047 0.000 3.156 72 A HA 0.501 4.826 4.320 0.009 0.000 0.311 72 A C -2.586 175.052 177.584 0.090 0.000 1.129 72 A CA -1.132 50.925 52.037 0.034 0.000 0.809 72 A CB 0.217 19.247 19.000 0.049 0.000 1.257 72 A HN 0.359 nan 8.150 nan 0.000 0.491 73 P HA 0.077 nan 4.420 nan 0.000 0.262 73 P C -1.847 175.399 177.300 -0.090 0.000 1.182 73 P CA -0.524 62.552 63.100 -0.041 0.000 0.761 73 P CB 0.610 32.295 31.700 -0.026 0.000 0.795 74 P HA 0.052 nan 4.420 nan 0.000 0.249 74 P C -0.361 176.677 177.300 -0.437 0.000 1.229 74 P CA 0.455 63.317 63.100 -0.397 0.000 0.788 74 P CB 0.180 31.571 31.700 -0.515 0.000 1.072 75 F N -0.310 119.607 119.950 -0.055 0.000 2.408 75 F HA 0.454 4.984 4.527 0.006 0.000 0.325 75 F C 0.642 176.337 175.800 -0.175 0.000 1.082 75 F CA -1.179 56.766 58.000 -0.093 0.000 1.032 75 F CB 1.348 40.292 39.000 -0.093 0.000 1.259 75 F HN -0.368 nan 8.300 nan 0.000 0.503 76 V N 2.947 122.840 119.914 -0.035 0.000 2.577 76 V HA 0.565 4.691 4.120 0.009 0.000 0.303 76 V C -1.265 174.667 176.094 -0.270 0.000 1.042 76 V CA -0.685 61.410 62.300 -0.342 0.000 0.872 76 V CB 1.846 33.166 31.823 -0.839 0.000 0.998 76 V HN 0.521 nan 8.190 nan 0.000 0.423 77 V N 8.119 127.853 119.914 -0.300 0.000 2.432 77 V HA 0.505 4.631 4.120 0.009 0.000 0.275 77 V C -0.022 175.910 176.094 -0.269 0.000 1.043 77 V CA -0.363 61.781 62.300 -0.260 0.000 0.925 77 V CB 1.181 32.841 31.823 -0.273 0.000 0.985 77 V HN 0.697 nan 8.190 nan 0.000 0.466 78 L N 4.050 125.160 121.223 -0.187 0.000 2.365 78 L HA 0.789 5.134 4.340 0.009 0.000 0.273 78 L C 0.490 177.251 176.870 -0.182 0.000 1.000 78 L CA -0.667 54.119 54.840 -0.089 0.000 0.819 78 L CB 1.909 43.922 42.059 -0.076 0.000 1.284 78 L HN 0.720 nan 8.230 nan 0.000 0.418 79 A N 3.485 126.096 122.820 -0.348 0.000 2.366 79 A HA 0.410 4.736 4.320 0.009 0.000 0.249 79 A C -1.773 175.304 177.584 -0.846 0.000 1.084 79 A CA -1.046 50.383 52.037 -1.014 0.000 0.794 79 A CB -0.070 17.491 19.000 -2.399 0.000 1.034 79 A HN 0.638 nan 8.150 nan 0.000 0.491 80 P HA -0.136 nan 4.420 nan 0.000 0.220 80 P C 0.669 177.885 177.300 -0.141 0.000 1.144 80 P CA 1.835 64.782 63.100 -0.254 0.000 0.800 80 P CB -0.009 31.654 31.700 -0.063 0.000 0.772 81 W N -2.563 118.646 121.300 -0.151 0.000 3.278 81 W HA 0.275 4.941 4.660 0.010 0.000 0.308 81 W C 0.203 176.688 176.519 -0.056 0.000 1.253 81 W CA -0.417 56.858 57.345 -0.117 0.000 1.759 81 W CB -1.607 27.763 29.460 -0.151 0.000 1.093 81 W HN -0.042 nan 8.180 nan 0.000 0.648 82 H N 1.032 119.965 119.070 -0.229 0.000 2.505 82 H HA 0.445 5.005 4.556 0.006 0.000 0.351 82 H C 0.699 176.037 175.328 0.018 0.000 1.151 82 H CA 0.302 56.300 56.048 -0.083 0.000 1.339 82 H CB 1.416 31.065 29.762 -0.187 0.000 1.483 82 H HN -0.061 nan 8.280 nan 0.000 0.558 83 T N -0.465 114.231 114.554 0.236 0.000 2.942 83 T HA 0.310 4.666 4.350 0.009 0.000 0.289 83 T C -1.042 173.823 174.700 0.275 0.000 1.044 83 T CA -1.053 61.161 62.100 0.190 0.000 1.023 83 T CB 1.918 70.864 68.868 0.131 0.000 1.123 83 T HN 0.700 nan 8.240 nan 0.000 0.512 84 W N 1.341 122.637 121.300 -0.007 0.000 3.326 84 W HA 0.288 4.949 4.660 0.002 0.000 0.333 84 W C -0.550 175.959 176.519 -0.017 0.000 1.108 84 W CA -0.624 56.705 57.345 -0.026 0.000 1.245 84 W CB 2.024 31.461 29.460 -0.039 0.000 1.331 84 W HN 0.811 nan 8.180 nan 0.000 0.464 85 E N 2.637 122.480 120.200 -0.594 0.000 2.478 85 E HA 0.104 4.460 4.350 0.009 0.000 0.194 85 E C 1.220 177.510 176.600 -0.517 0.000 1.045 85 E CA 0.120 56.249 56.400 -0.451 0.000 0.868 85 E CB 0.645 30.129 29.700 -0.359 0.000 0.885 85 E HN 0.499 nan 8.360 nan 0.000 0.505 86 G N 0.291 108.524 108.800 -0.946 0.000 2.588 86 G HA2 0.305 4.271 3.960 0.009 0.000 0.281 86 G HA3 0.305 4.271 3.960 0.009 0.000 0.281 86 G C 0.632 175.537 174.900 0.008 0.000 1.236 86 G CA 0.138 44.996 45.100 -0.403 0.000 0.969 86 G HN 0.126 nan 8.290 nan 0.000 0.504 87 A N -0.740 122.128 122.820 0.081 0.000 2.275 87 A HA 0.358 4.684 4.320 0.009 0.000 0.212 87 A C 0.821 178.474 177.584 0.115 0.000 1.201 87 A CA 0.105 52.189 52.037 0.078 0.000 0.843 87 A CB -0.167 18.849 19.000 0.026 0.000 0.873 87 A HN 0.549 nan 8.150 nan 0.000 0.492 88 E N -0.109 120.224 120.200 0.222 0.000 2.415 88 E HA 0.197 4.553 4.350 0.009 0.000 0.262 88 E C -0.232 176.420 176.600 0.087 0.000 1.038 88 E CA 0.180 56.657 56.400 0.128 0.000 0.921 88 E CB 0.356 30.140 29.700 0.140 0.000 0.950 88 E HN 0.418 nan 8.360 nan 0.000 0.438 89 I N 5.515 126.090 120.570 0.009 0.000 2.578 89 I HA 0.064 4.240 4.170 0.009 0.000 0.286 89 I C -1.854 174.349 176.117 0.143 0.000 1.126 89 I CA -1.599 59.744 61.300 0.071 0.000 1.380 89 I CB 0.120 38.144 38.000 0.039 0.000 1.408 89 I HN 0.200 nan 8.210 nan 0.000 0.532 90 P HA 0.203 nan 4.420 nan 0.000 0.280 90 P C -1.007 176.319 177.300 0.042 0.000 1.244 90 P CA -0.423 62.705 63.100 0.046 0.000 0.784 90 P CB 1.272 33.002 31.700 0.050 0.000 0.913 91 L N 4.632 125.843 121.223 -0.019 0.000 2.318 91 L HA 0.274 4.619 4.340 0.009 0.000 0.277 91 L C -0.072 176.741 176.870 -0.094 0.000 1.008 91 L CA -0.685 54.116 54.840 -0.066 0.000 0.846 91 L CB 1.430 43.404 42.059 -0.142 0.000 1.220 91 L HN 0.118 nan 8.230 nan 0.000 0.423 92 V N 5.369 125.238 119.914 -0.075 0.000 2.385 92 V HA 0.433 4.558 4.120 0.009 0.000 0.269 92 V C 0.182 176.211 176.094 -0.109 0.000 1.043 92 V CA -0.270 61.971 62.300 -0.099 0.000 0.906 92 V CB 1.198 32.977 31.823 -0.073 0.000 0.995 92 V HN 0.370 nan 8.190 nan 0.000 0.467 93 I N 3.868 124.351 120.570 -0.145 0.000 2.466 93 I HA 0.372 4.547 4.170 0.009 0.000 0.289 93 I C 0.019 176.047 176.117 -0.149 0.000 1.026 93 I CA -0.944 60.280 61.300 -0.126 0.000 1.078 93 I CB 1.893 39.824 38.000 -0.115 0.000 1.249 93 I HN 0.604 nan 8.210 nan 0.000 0.429 94 E N 8.910 129.049 120.200 -0.102 0.000 2.299 94 E HA 0.229 4.584 4.350 0.009 0.000 0.272 94 E C -2.265 174.323 176.600 -0.021 0.000 1.043 94 E CA -1.273 55.086 56.400 -0.068 0.000 0.895 94 E CB 0.682 30.372 29.700 -0.016 0.000 1.011 94 E HN 0.186 nan 8.360 nan 0.000 0.432 95 P HA 0.204 nan 4.420 nan 0.000 0.268 95 P C -0.369 177.023 177.300 0.154 0.000 1.485 95 P CA -0.111 63.059 63.100 0.117 0.000 1.102 95 P CB 1.012 32.814 31.700 0.170 0.000 1.501 96 G N 1.878 110.718 108.800 0.067 0.000 3.122 96 G HA2 0.337 4.302 3.960 0.009 0.000 0.180 96 G HA3 0.337 4.302 3.960 0.009 0.000 0.180 96 G C 0.800 175.693 174.900 -0.013 0.000 1.279 96 G CA -0.510 44.604 45.100 0.024 0.000 0.987 96 G HN 0.130 nan 8.290 nan 0.000 0.589 97 M N 0.403 119.987 119.600 -0.027 0.000 2.349 97 M HA 0.161 4.646 4.480 0.009 0.000 0.266 97 M C 1.528 177.825 176.300 -0.003 0.000 1.076 97 M CA 0.358 55.642 55.300 -0.026 0.000 1.126 97 M CB -0.865 31.728 32.600 -0.012 0.000 1.392 97 M HN 0.442 nan 8.290 nan 0.000 0.440 98 A N 0.702 123.522 122.820 -0.001 0.000 2.401 98 A HA 0.266 4.591 4.320 0.009 0.000 0.259 98 A C -0.377 177.244 177.584 0.062 0.000 1.103 98 A CA -0.442 51.611 52.037 0.027 0.000 0.789 98 A CB -0.204 18.790 19.000 -0.010 0.000 1.035 98 A HN 0.263 nan 8.150 nan 0.000 0.491 99 F N 2.056 121.974 119.950 -0.054 0.000 2.572 99 F HA 0.404 4.936 4.527 0.009 0.000 0.370 99 F C 1.253 177.016 175.800 -0.061 0.000 1.103 99 F CA 1.316 59.279 58.000 -0.062 0.000 1.286 99 F CB 0.612 39.556 39.000 -0.092 0.000 1.105 99 F HN 1.042 nan 8.300 nan 0.000 0.583 100 G N 2.736 111.569 108.800 0.054 0.000 2.330 100 G HA2 -0.196 3.770 3.960 0.009 0.000 0.125 100 G HA3 -0.196 3.770 3.960 0.009 0.000 0.125 100 G C 0.520 175.406 174.900 -0.024 0.000 1.060 100 G CA 0.043 45.192 45.100 0.082 0.000 0.743 100 G HN 1.078 nan 8.290 nan 0.000 0.480 101 T N -2.626 111.896 114.554 -0.053 0.000 3.072 101 T HA 0.369 4.725 4.350 0.009 0.000 0.266 101 T C 2.401 177.060 174.700 -0.068 0.000 1.127 101 T CA 1.956 64.061 62.100 0.008 0.000 1.107 101 T CB 0.143 69.117 68.868 0.178 0.000 0.910 101 T HN 2.215 nan 8.240 nan 0.000 0.513 102 G N 0.687 109.423 108.800 -0.106 0.000 2.217 102 G HA2 -0.285 3.681 3.960 0.009 0.000 0.246 102 G HA3 -0.285 3.681 3.960 0.009 0.000 0.246 102 G C 0.537 175.272 174.900 -0.275 0.000 0.990 102 G CA 0.406 45.377 45.100 -0.214 0.000 0.627 102 G HN 0.660 nan 8.290 nan 0.000 0.522 103 H N -0.357 118.695 119.070 -0.030 0.000 2.548 103 H HA 0.223 4.784 4.556 0.009 0.000 0.265 103 H C 1.203 176.533 175.328 0.004 0.000 0.969 103 H CA 0.584 56.630 56.048 -0.003 0.000 1.155 103 H CB 0.192 29.979 29.762 0.042 0.000 1.394 103 H HN 0.527 nan 8.280 nan 0.000 0.570 104 H N 0.749 119.809 119.070 -0.016 0.000 2.487 104 H HA 0.018 4.579 4.556 0.008 0.000 0.333 104 H C 0.575 175.878 175.328 -0.040 0.000 1.114 104 H CA -0.152 55.869 56.048 -0.044 0.000 1.310 104 H CB 1.211 30.902 29.762 -0.119 0.000 1.462 104 H HN 0.283 nan 8.280 nan 0.000 0.516 105 E N 1.325 121.271 120.200 -0.424 0.000 2.097 105 E HA -0.199 4.157 4.350 0.009 0.000 0.196 105 E C 2.070 178.643 176.600 -0.046 0.000 1.000 105 E CA 2.433 58.728 56.400 -0.176 0.000 0.804 105 E CB 0.022 29.648 29.700 -0.124 0.000 0.740 105 E HN 0.803 nan 8.360 nan 0.000 0.454 106 T N -2.114 112.444 114.554 0.007 0.000 2.777 106 T HA -0.144 4.211 4.350 0.009 0.000 0.266 106 T C 2.047 176.784 174.700 0.062 0.000 1.040 106 T CA 1.652 63.767 62.100 0.025 0.000 1.141 106 T CB -0.830 67.974 68.868 -0.107 0.000 0.868 106 T HN 0.029 nan 8.240 nan 0.000 0.444 107 T N 1.781 116.411 114.554 0.127 0.000 2.720 107 T HA -0.067 4.288 4.350 0.009 0.000 0.268 107 T C 2.206 176.915 174.700 0.015 0.000 1.037 107 T CA 1.361 63.506 62.100 0.075 0.000 1.144 107 T CB -0.267 68.661 68.868 0.100 0.000 0.864 107 T HN 0.435 nan 8.240 nan 0.000 0.444 108 R N 0.425 120.932 120.500 0.011 0.000 2.075 108 R HA 0.090 4.435 4.340 0.009 0.000 0.232 108 R C 2.556 178.871 176.300 0.025 0.000 1.126 108 R CA 0.917 57.016 56.100 -0.002 0.000 0.963 108 R CB -0.619 29.672 30.300 -0.015 0.000 0.858 108 R HN 0.352 nan 8.270 nan 0.000 0.435 109 L N 0.354 121.598 121.223 0.035 0.000 2.013 109 L HA -0.234 4.111 4.340 0.009 0.000 0.212 109 L C 2.709 179.604 176.870 0.042 0.000 1.073 109 L CA 1.504 56.372 54.840 0.047 0.000 0.753 109 L CB -0.626 41.471 42.059 0.063 0.000 0.890 109 L HN 0.266 nan 8.230 nan 0.000 0.432 110 A N -0.139 122.696 122.820 0.026 0.000 1.902 110 A HA -0.162 4.164 4.320 0.009 0.000 0.217 110 A C 2.244 179.841 177.584 0.022 0.000 1.181 110 A CA 1.420 53.462 52.037 0.010 0.000 0.623 110 A CB -0.669 18.323 19.000 -0.013 0.000 0.818 110 A HN 0.353 nan 8.150 nan 0.000 0.443 111 L N -0.728 120.502 121.223 0.013 0.000 2.046 111 L HA -0.203 4.142 4.340 0.009 0.000 0.208 111 L C 2.616 179.613 176.870 0.211 0.000 1.077 111 L CA 1.735 56.596 54.840 0.035 0.000 0.747 111 L CB -0.365 41.677 42.059 -0.029 0.000 0.896 111 L HN 0.349 nan 8.230 nan 0.000 0.432 112 K N -0.166 120.324 120.400 0.151 0.000 2.057 112 K HA -0.112 4.213 4.320 0.009 0.000 0.206 112 K C 2.237 178.909 176.600 0.120 0.000 1.050 112 K CA 1.288 57.656 56.287 0.136 0.000 0.935 112 K CB -0.271 32.277 32.500 0.080 0.000 0.715 112 K HN 0.268 nan 8.250 nan 0.000 0.439 113 A N 1.612 124.501 122.820 0.115 0.000 1.933 113 A HA -0.139 4.187 4.320 0.009 0.000 0.218 113 A C 2.133 179.839 177.584 0.203 0.000 1.175 113 A CA 1.157 53.290 52.037 0.160 0.000 0.628 113 A CB -0.664 18.406 19.000 0.117 0.000 0.814 113 A HN 0.173 nan 8.150 nan 0.000 0.444 114 L N -0.783 120.533 121.223 0.154 0.000 2.013 114 L HA -0.281 4.064 4.340 0.009 0.000 0.212 114 L C 3.089 180.059 176.870 0.167 0.000 1.073 114 L CA 1.345 56.277 54.840 0.154 0.000 0.753 114 L CB -0.442 41.699 42.059 0.136 0.000 0.890 114 L HN 0.471 nan 8.230 nan 0.000 0.432 115 A N -0.380 122.546 122.820 0.176 0.000 1.972 115 A HA -0.187 4.138 4.320 0.009 0.000 0.219 115 A C 2.287 179.872 177.584 0.001 0.000 1.169 115 A CA 1.315 53.399 52.037 0.079 0.000 0.635 115 A CB -0.417 18.577 19.000 -0.009 0.000 0.810 115 A HN 0.370 nan 8.150 nan 0.000 0.446 116 R N -1.636 118.853 120.500 -0.018 0.000 2.153 116 R HA -0.004 4.342 4.340 0.009 0.000 0.218 116 R C 1.403 177.515 176.300 -0.313 0.000 1.072 116 R CA 1.214 57.207 56.100 -0.179 0.000 0.990 116 R CB -0.155 29.992 30.300 -0.254 0.000 0.889 116 R HN 0.659 nan 8.270 nan 0.000 0.452 117 H N -0.839 118.241 119.070 0.016 0.000 2.855 117 H HA 0.164 4.725 4.556 0.009 0.000 0.259 117 H C 0.441 175.783 175.328 0.024 0.000 0.972 117 H CA -0.235 55.823 56.048 0.016 0.000 1.213 117 H CB 0.554 30.323 29.762 0.011 0.000 1.451 117 H HN 0.042 nan 8.280 nan 0.000 0.484 118 L N 2.622 123.920 121.223 0.125 0.000 2.367 118 L HA 0.186 4.532 4.340 0.009 0.000 0.275 118 L C -0.080 176.826 176.870 0.060 0.000 1.129 118 L CA -0.170 54.725 54.840 0.092 0.000 0.839 118 L CB 0.509 42.621 42.059 0.089 0.000 1.133 118 L HN -0.039 nan 8.230 nan 0.000 0.453 119 R N 5.564 126.098 120.500 0.058 0.000 2.346 119 R HA 0.406 4.751 4.340 0.009 0.000 0.311 119 R C -2.389 173.935 176.300 0.039 0.000 0.983 119 R CA -1.898 54.226 56.100 0.041 0.000 0.880 119 R CB 0.923 31.247 30.300 0.041 0.000 1.100 119 R HN 0.454 nan 8.270 nan 0.000 0.453 120 P HA -0.071 nan 4.420 nan 0.000 0.264 120 P C 0.661 177.979 177.300 0.029 0.000 1.183 120 P CA 1.048 64.165 63.100 0.029 0.000 0.763 120 P CB 0.613 32.325 31.700 0.020 0.000 0.807 121 G N 1.734 110.552 108.800 0.031 0.000 2.217 121 G HA2 -0.204 3.761 3.960 0.009 0.000 0.246 121 G HA3 -0.204 3.761 3.960 0.009 0.000 0.246 121 G C 0.034 174.958 174.900 0.040 0.000 0.990 121 G CA -0.273 44.845 45.100 0.030 0.000 0.627 121 G HN 0.510 nan 8.290 nan 0.000 0.522 122 D N 1.457 121.886 120.400 0.049 0.000 2.455 122 D HA 0.353 4.998 4.640 0.009 0.000 0.241 122 D C 0.778 177.128 176.300 0.083 0.000 1.138 122 D CA 0.446 54.486 54.000 0.067 0.000 0.877 122 D CB 0.563 41.406 40.800 0.071 0.000 1.187 122 D HN 0.322 nan 8.370 nan 0.000 0.451 123 K N 1.430 121.900 120.400 0.115 0.000 2.312 123 K HA 0.308 4.633 4.320 0.009 0.000 0.287 123 K C -0.724 176.043 176.600 0.277 0.000 1.062 123 K CA -0.455 55.947 56.287 0.192 0.000 0.934 123 K CB 0.994 33.598 32.500 0.174 0.000 1.027 123 K HN 0.137 nan 8.250 nan 0.000 0.478 124 V N 4.781 124.812 119.914 0.195 0.000 2.495 124 V HA 0.305 4.430 4.120 0.009 0.000 0.298 124 V C -0.770 175.218 176.094 -0.178 0.000 1.031 124 V CA -1.061 61.260 62.300 0.035 0.000 0.871 124 V CB 1.554 33.370 31.823 -0.011 0.000 0.988 124 V HN 0.519 nan 8.190 nan 0.000 0.432 125 L N 3.898 124.827 121.223 -0.490 0.000 2.305 125 L HA 0.664 5.010 4.340 0.009 0.000 0.284 125 L C -0.574 176.074 176.870 -0.370 0.000 1.013 125 L CA -0.001 54.403 54.840 -0.728 0.000 0.819 125 L CB 1.447 42.708 42.059 -1.329 0.000 1.227 125 L HN 0.715 nan 8.230 nan 0.000 0.417 126 D N 4.678 124.926 120.400 -0.254 0.000 2.473 126 D HA 0.225 4.870 4.640 0.009 0.000 0.226 126 D C -1.118 175.109 176.300 -0.122 0.000 1.089 126 D CA -0.271 53.641 54.000 -0.147 0.000 0.883 126 D CB 0.594 41.349 40.800 -0.076 0.000 1.029 126 D HN 0.474 nan 8.370 nan 0.000 0.517 127 L N 3.905 125.051 121.223 -0.128 0.000 2.261 127 L HA 0.572 4.917 4.340 0.009 0.000 0.289 127 L C 0.805 177.638 176.870 -0.062 0.000 1.059 127 L CA 0.509 55.298 54.840 -0.084 0.000 0.816 127 L CB 0.654 42.672 42.059 -0.068 0.000 1.191 127 L HN 0.611 nan 8.230 nan 0.000 0.431 128 G N 2.586 111.359 108.800 -0.046 0.000 2.545 128 G HA2 -0.279 3.687 3.960 0.009 0.000 0.279 128 G HA3 -0.279 3.687 3.960 0.009 0.000 0.279 128 G C 0.592 175.464 174.900 -0.047 0.000 1.131 128 G CA 0.310 45.379 45.100 -0.053 0.000 1.100 128 G HN 0.804 nan 8.290 nan 0.000 0.525 129 T N -0.469 114.076 114.554 -0.015 0.000 2.915 129 T HA 0.294 4.650 4.350 0.009 0.000 0.269 129 T C 2.656 177.345 174.700 -0.019 0.000 1.071 129 T CA 2.634 64.739 62.100 0.009 0.000 1.132 129 T CB -0.606 68.322 68.868 0.100 0.000 0.878 129 T HN 2.357 nan 8.240 nan 0.000 0.479 130 G N 0.866 109.646 108.800 -0.033 0.000 2.690 130 G HA2 -0.424 3.542 3.960 0.009 0.000 0.334 130 G HA3 -0.424 3.542 3.960 0.009 0.000 0.334 130 G C 1.366 176.219 174.900 -0.078 0.000 1.250 130 G CA 1.875 46.962 45.100 -0.020 0.000 0.994 130 G HN 1.113 nan 8.290 nan 0.000 0.549 131 S N 0.846 116.519 115.700 -0.045 0.000 2.500 131 S HA 0.291 4.766 4.470 0.009 0.000 0.239 131 S C 2.463 176.968 174.600 -0.157 0.000 0.989 131 S CA 1.599 59.743 58.200 -0.094 0.000 0.951 131 S CB -0.207 62.963 63.200 -0.050 0.000 0.759 131 S HN 2.831 nan 8.310 nan 0.000 0.523 132 G N -0.051 108.672 108.800 -0.129 0.000 2.175 132 G HA2 -0.323 3.642 3.960 0.009 0.000 0.244 132 G HA3 -0.323 3.642 3.960 0.009 0.000 0.244 132 G C 0.762 175.691 174.900 0.048 0.000 0.982 132 G CA 0.403 45.480 45.100 -0.039 0.000 0.641 132 G HN 0.922 nan 8.290 nan 0.000 0.527 133 V N 1.091 120.988 119.914 -0.028 0.000 2.332 133 V HA -0.130 3.995 4.120 0.009 0.000 0.248 133 V C 2.684 178.709 176.094 -0.115 0.000 1.055 133 V CA 2.887 65.140 62.300 -0.078 0.000 1.038 133 V CB -0.264 31.497 31.823 -0.103 0.000 0.651 133 V HN 0.542 nan 8.190 nan 0.000 0.450 134 L N -0.065 121.109 121.223 -0.081 0.000 2.109 134 L HA -0.016 4.330 4.340 0.009 0.000 0.207 134 L C 2.799 179.619 176.870 -0.083 0.000 1.086 134 L CA 1.402 56.175 54.840 -0.111 0.000 0.760 134 L CB -0.943 41.069 42.059 -0.079 0.000 0.910 134 L HN 0.415 nan 8.230 nan 0.000 0.437 135 A N 0.483 123.295 122.820 -0.012 0.000 1.930 135 A HA -0.142 4.183 4.320 0.009 0.000 0.217 135 A C 2.226 179.789 177.584 -0.035 0.000 1.175 135 A CA 1.332 53.356 52.037 -0.022 0.000 0.627 135 A CB -0.538 18.478 19.000 0.027 0.000 0.815 135 A HN 0.318 nan 8.150 nan 0.000 0.443 136 I N -0.298 120.273 120.570 0.001 0.000 2.202 136 I HA -0.267 3.909 4.170 0.009 0.000 0.242 136 I C 3.016 179.090 176.117 -0.072 0.000 1.091 136 I CA 1.018 62.310 61.300 -0.015 0.000 1.368 136 I CB -0.397 37.602 38.000 -0.001 0.000 1.058 136 I HN 0.352 nan 8.210 nan 0.000 0.410 137 A N 0.878 123.583 122.820 -0.192 0.000 1.892 137 A HA -0.267 4.058 4.320 0.009 0.000 0.218 137 A C 2.542 180.105 177.584 -0.035 0.000 1.188 137 A CA 2.248 54.084 52.037 -0.335 0.000 0.631 137 A CB -1.018 17.504 19.000 -0.798 0.000 0.822 137 A HN 0.460 nan 8.150 nan 0.000 0.447 138 A N -0.520 122.278 122.820 -0.037 0.000 1.908 138 A HA -0.185 4.141 4.320 0.009 0.000 0.218 138 A C 1.941 179.546 177.584 0.035 0.000 1.181 138 A CA 1.734 53.784 52.037 0.022 0.000 0.627 138 A CB -0.498 18.493 19.000 -0.015 0.000 0.818 138 A HN 0.534 nan 8.150 nan 0.000 0.445 139 E N 0.216 120.420 120.200 0.006 0.000 2.085 139 E HA -0.186 4.169 4.350 0.009 0.000 0.194 139 E C 1.853 178.480 176.600 0.045 0.000 0.994 139 E CA 1.085 57.492 56.400 0.011 0.000 0.801 139 E CB -0.298 29.394 29.700 -0.015 0.000 0.743 139 E HN 0.473 nan 8.360 nan 0.000 0.453 140 K N 0.550 120.998 120.400 0.079 0.000 2.152 140 K HA -0.071 4.255 4.320 0.009 0.000 0.206 140 K C 2.161 178.833 176.600 0.121 0.000 1.048 140 K CA 0.624 56.984 56.287 0.122 0.000 0.933 140 K CB -0.228 32.400 32.500 0.214 0.000 0.721 140 K HN 0.225 nan 8.250 nan 0.000 0.447 141 L N -0.287 121.020 121.223 0.140 0.000 2.591 141 L HA 0.075 4.421 4.340 0.009 0.000 0.228 141 L C 1.040 177.946 176.870 0.059 0.000 1.133 141 L CA 0.424 55.325 54.840 0.101 0.000 0.880 141 L CB -0.124 42.019 42.059 0.140 0.000 1.033 141 L HN 0.365 nan 8.230 nan 0.000 0.450 142 G N -0.194 108.637 108.800 0.051 0.000 2.141 142 G HA2 -0.196 3.769 3.960 0.009 0.000 0.231 142 G HA3 -0.196 3.769 3.960 0.009 0.000 0.231 142 G C 0.465 175.386 174.900 0.034 0.000 0.984 142 G CA -0.256 44.865 45.100 0.035 0.000 0.660 142 G HN 0.491 nan 8.290 nan 0.000 0.525 143 G N -0.337 108.486 108.800 0.038 0.000 2.507 143 G HA2 0.558 4.523 3.960 0.009 0.000 0.271 143 G HA3 0.558 4.523 3.960 0.009 0.000 0.271 143 G C -0.082 174.830 174.900 0.020 0.000 1.189 143 G CA -0.612 44.509 45.100 0.035 0.000 0.859 143 G HN 0.366 nan 8.290 nan 0.000 0.542 144 K N 0.901 121.317 120.400 0.027 0.000 2.347 144 K HA 0.530 4.855 4.320 0.009 0.000 0.262 144 K C -0.131 176.476 176.600 0.011 0.000 1.052 144 K CA -0.237 56.059 56.287 0.015 0.000 0.946 144 K CB 1.676 34.196 32.500 0.034 0.000 1.220 144 K HN 0.493 nan 8.250 nan 0.000 0.450 145 A N 3.188 125.976 122.820 -0.053 0.000 2.312 145 A HA 0.631 4.957 4.320 0.009 0.000 0.326 145 A C -1.223 176.253 177.584 -0.181 0.000 1.172 145 A CA -0.729 51.247 52.037 -0.101 0.000 0.821 145 A CB 0.703 19.627 19.000 -0.127 0.000 1.166 145 A HN 0.614 nan 8.150 nan 0.000 0.493 146 L N 2.028 123.142 121.223 -0.180 0.000 2.376 146 L HA 0.778 5.123 4.340 0.009 0.000 0.275 146 L C 0.055 176.790 176.870 -0.226 0.000 0.987 146 L CA 0.007 54.695 54.840 -0.253 0.000 0.828 146 L CB 1.785 43.741 42.059 -0.171 0.000 1.249 146 L HN 0.761 nan 8.230 nan 0.000 0.409 147 G N 4.443 113.129 108.800 -0.189 0.000 2.416 147 G HA2 0.620 4.586 3.960 0.009 0.000 0.324 147 G HA3 0.620 4.586 3.960 0.009 0.000 0.324 147 G C -1.255 173.716 174.900 0.118 0.000 1.194 147 G CA -0.256 44.876 45.100 0.052 0.000 0.922 147 G HN 0.998 nan 8.290 nan 0.000 0.467 148 V N -0.443 119.498 119.914 0.045 0.000 2.823 148 V HA 0.869 4.994 4.120 0.009 0.000 0.312 148 V C -1.392 174.718 176.094 0.027 0.000 1.072 148 V CA -1.110 61.214 62.300 0.039 0.000 0.937 148 V CB 2.383 34.213 31.823 0.012 0.000 1.013 148 V HN 0.635 nan 8.190 nan 0.000 0.430 149 D N 2.038 122.453 120.400 0.025 0.000 2.859 149 D HA 0.392 5.038 4.640 0.009 0.000 0.223 149 D C 0.698 177.005 176.300 0.011 0.000 1.218 149 D CA -0.293 53.710 54.000 0.006 0.000 0.850 149 D CB 2.432 43.226 40.800 -0.010 0.000 1.656 149 D HN 0.768 nan 8.370 nan 0.000 0.484 150 I N -0.758 119.817 120.570 0.009 0.000 3.111 150 I HA 0.135 4.311 4.170 0.009 0.000 0.272 150 I C 0.516 176.640 176.117 0.012 0.000 1.268 150 I CA 0.400 61.709 61.300 0.014 0.000 1.467 150 I CB 0.049 38.059 38.000 0.017 0.000 1.087 150 I HN 0.009 nan 8.210 nan 0.000 0.467 151 D N 3.011 123.414 120.400 0.005 0.000 2.443 151 D HA 0.229 4.875 4.640 0.009 0.000 0.221 151 D C -1.512 174.786 176.300 -0.003 0.000 1.097 151 D CA -2.793 51.208 54.000 0.003 0.000 0.865 151 D CB 1.423 42.225 40.800 0.002 0.000 1.034 151 D HN 0.029 nan 8.370 nan 0.000 0.511 152 P HA -0.119 nan 4.420 nan 0.000 0.226 152 P C 1.503 178.795 177.300 -0.013 0.000 1.153 152 P CA 0.431 63.530 63.100 -0.001 0.000 0.777 152 P CB 0.279 31.984 31.700 0.008 0.000 0.794 153 M N 0.378 119.972 119.600 -0.011 0.000 2.446 153 M HA -0.090 4.395 4.480 0.009 0.000 0.263 153 M C 1.731 178.010 176.300 -0.034 0.000 1.066 153 M CA 1.221 56.512 55.300 -0.015 0.000 1.087 153 M CB -0.554 32.044 32.600 -0.004 0.000 1.406 153 M HN -0.143 nan 8.290 nan 0.000 0.459 154 V N -3.297 116.588 119.914 -0.047 0.000 3.235 154 V HA -0.037 4.089 4.120 0.009 0.000 0.259 154 V C 1.777 177.785 176.094 -0.143 0.000 1.133 154 V CA 0.826 63.078 62.300 -0.081 0.000 1.128 154 V CB -0.904 30.875 31.823 -0.074 0.000 0.757 154 V HN 0.436 nan 8.190 nan 0.000 0.469 155 L N 0.848 121.998 121.223 -0.121 0.000 2.017 155 L HA 0.001 4.347 4.340 0.009 0.000 0.208 155 L C 0.411 177.177 176.870 -0.173 0.000 1.073 155 L CA 1.876 56.617 54.840 -0.164 0.000 0.745 155 L CB -1.990 40.032 42.059 -0.061 0.000 0.894 155 L HN 0.353 nan 8.230 nan 0.000 0.432 156 P HA -0.145 nan 4.420 nan 0.000 0.221 156 P C 1.322 178.559 177.300 -0.105 0.000 1.150 156 P CA 1.176 64.229 63.100 -0.078 0.000 0.800 156 P CB 0.062 31.737 31.700 -0.042 0.000 0.787 157 Q N 0.157 119.883 119.800 -0.123 0.000 2.050 157 Q HA -0.121 4.225 4.340 0.009 0.000 0.202 157 Q C 2.420 178.300 176.000 -0.200 0.000 0.980 157 Q CA 1.864 57.590 55.803 -0.127 0.000 0.840 157 Q CB -0.750 27.924 28.738 -0.108 0.000 0.898 157 Q HN 0.199 nan 8.270 nan 0.000 0.424 158 A N 1.361 123.965 122.820 -0.360 0.000 1.877 158 A HA -0.205 4.121 4.320 0.009 0.000 0.216 158 A C 1.977 179.255 177.584 -0.511 0.000 1.186 158 A CA 1.296 52.938 52.037 -0.658 0.000 0.620 158 A CB -0.341 17.847 19.000 -1.353 0.000 0.822 158 A HN 0.221 nan 8.150 nan 0.000 0.443 159 E N -0.021 119.982 120.200 -0.328 0.000 2.077 159 E HA -0.164 4.191 4.350 0.009 0.000 0.193 159 E C 2.336 178.946 176.600 0.017 0.000 0.989 159 E CA 1.253 57.658 56.400 0.007 0.000 0.800 159 E CB -0.514 29.214 29.700 0.047 0.000 0.746 159 E HN 0.589 nan 8.360 nan 0.000 0.452 160 A N 1.940 124.737 122.820 -0.038 0.000 1.898 160 A HA -0.176 4.150 4.320 0.009 0.000 0.216 160 A C 1.951 179.526 177.584 -0.016 0.000 1.181 160 A CA 1.306 53.331 52.037 -0.019 0.000 0.620 160 A CB -0.392 18.590 19.000 -0.031 0.000 0.819 160 A HN 0.135 nan 8.150 nan 0.000 0.442 161 N N 0.594 119.270 118.700 -0.041 0.000 2.120 161 N HA -0.118 4.627 4.740 0.009 0.000 0.188 161 N C 1.939 177.461 175.510 0.019 0.000 1.024 161 N CA 1.558 54.590 53.050 -0.030 0.000 0.852 161 N CB -0.599 37.851 38.487 -0.062 0.000 1.003 161 N HN 0.460 nan 8.380 nan 0.000 0.424 162 A N 1.482 124.352 122.820 0.083 0.000 1.883 162 A HA -0.184 4.142 4.320 0.009 0.000 0.217 162 A C 2.205 179.831 177.584 0.071 0.000 1.186 162 A CA 1.552 53.668 52.037 0.132 0.000 0.624 162 A CB -0.547 18.624 19.000 0.284 0.000 0.822 162 A HN 0.256 nan 8.150 nan 0.000 0.444 163 K N -0.670 119.765 120.400 0.059 0.000 2.063 163 K HA -0.184 4.142 4.320 0.009 0.000 0.208 163 K C 2.352 178.966 176.600 0.023 0.000 1.048 163 K CA 1.539 57.848 56.287 0.037 0.000 0.928 163 K CB -0.210 32.309 32.500 0.031 0.000 0.713 163 K HN 0.436 nan 8.250 nan 0.000 0.442 164 R N 0.401 120.910 120.500 0.014 0.000 2.127 164 R HA -0.094 4.251 4.340 0.009 0.000 0.238 164 R C 1.015 177.319 176.300 0.006 0.000 1.134 164 R CA 1.427 57.530 56.100 0.004 0.000 0.975 164 R CB -0.002 30.292 30.300 -0.010 0.000 0.865 164 R HN 0.276 nan 8.270 nan 0.000 0.447 165 N N -0.746 117.961 118.700 0.012 0.000 2.236 165 N HA 0.039 4.784 4.740 0.009 0.000 0.196 165 N C 0.225 175.748 175.510 0.021 0.000 1.114 165 N CA 0.828 53.886 53.050 0.014 0.000 0.859 165 N CB 1.331 39.824 38.487 0.010 0.000 0.982 165 N HN 0.381 nan 8.380 nan 0.000 0.493 166 G N 1.443 110.256 108.800 0.022 0.000 2.273 166 G HA2 -0.247 3.718 3.960 0.009 0.000 0.280 166 G HA3 -0.247 3.718 3.960 0.009 0.000 0.280 166 G C 0.084 174.996 174.900 0.020 0.000 1.047 166 G CA 0.840 45.952 45.100 0.021 0.000 0.869 166 G HN 0.309 nan 8.290 nan 0.000 0.502 167 V N -4.066 115.860 119.914 0.021 0.000 3.001 167 V HA 0.969 5.094 4.120 0.009 0.000 0.314 167 V C 0.041 176.138 176.094 0.004 0.000 1.099 167 V CA -1.768 60.538 62.300 0.011 0.000 0.989 167 V CB 2.245 34.073 31.823 0.009 0.000 1.040 167 V HN 0.322 nan 8.190 nan 0.000 0.434 168 R N 2.789 123.275 120.500 -0.025 0.000 2.835 168 R HA 0.546 4.891 4.340 0.009 0.000 0.290 168 R C -2.653 173.572 176.300 -0.125 0.000 1.410 168 R CA -1.861 54.211 56.100 -0.048 0.000 1.590 168 R CB 0.144 30.428 30.300 -0.026 0.000 1.288 168 R HN 0.809 nan 8.270 nan 0.000 0.637 169 P HA 0.138 nan 4.420 nan 0.000 0.274 169 P C -0.781 176.188 177.300 -0.551 0.000 1.246 169 P CA -0.436 62.419 63.100 -0.408 0.000 0.795 169 P CB 0.859 32.207 31.700 -0.586 0.000 1.006 170 R N 0.897 121.071 120.500 -0.543 0.000 2.349 170 R HA 0.489 4.834 4.340 0.009 0.000 0.299 170 R C -0.931 174.968 176.300 -0.669 0.000 1.027 170 R CA -0.457 55.363 56.100 -0.466 0.000 0.958 170 R CB 0.271 30.364 30.300 -0.346 0.000 1.047 170 R HN 0.401 nan 8.270 nan 0.000 0.468 171 F N 4.875 124.764 119.950 -0.102 0.000 2.520 171 F HA 0.488 5.019 4.527 0.007 0.000 0.322 171 F C -0.221 175.529 175.800 -0.085 0.000 1.103 171 F CA -0.945 57.001 58.000 -0.091 0.000 0.926 171 F CB 1.953 40.918 39.000 -0.058 0.000 1.154 171 F HN 0.290 nan 8.300 nan 0.000 0.453 172 L N 2.378 123.677 121.223 0.126 0.000 2.472 172 L HA 0.503 4.848 4.340 0.009 0.000 0.260 172 L C -1.134 175.774 176.870 0.063 0.000 0.963 172 L CA -0.606 54.269 54.840 0.058 0.000 0.829 172 L CB 2.285 44.334 42.059 -0.016 0.000 1.348 172 L HN 0.681 nan 8.230 nan 0.000 0.408 173 E N 2.958 123.192 120.200 0.057 0.000 2.324 173 E HA 0.561 4.916 4.350 0.009 0.000 0.271 173 E C -0.170 176.462 176.600 0.053 0.000 1.028 173 E CA 0.654 57.082 56.400 0.046 0.000 0.890 173 E CB 0.809 30.533 29.700 0.040 0.000 1.004 173 E HN 0.952 nan 8.360 nan 0.000 0.431 174 G N 2.211 111.038 108.800 0.045 0.000 2.350 174 G HA2 0.083 4.049 3.960 0.009 0.000 0.282 174 G HA3 0.083 4.049 3.960 0.009 0.000 0.282 174 G C -1.040 173.885 174.900 0.043 0.000 1.314 174 G CA -0.151 44.979 45.100 0.050 0.000 0.915 174 G HN 0.567 nan 8.290 nan 0.000 0.499 175 S N -1.998 113.731 115.700 0.050 0.000 2.894 175 S HA 0.610 5.085 4.470 0.009 0.000 0.298 175 S C 1.420 176.060 174.600 0.066 0.000 1.054 175 S CA 0.302 58.528 58.200 0.043 0.000 0.903 175 S CB 1.026 64.243 63.200 0.030 0.000 1.356 175 S HN 1.452 nan 8.310 nan 0.000 0.626 176 L N 2.231 123.497 121.223 0.072 0.000 2.081 176 L HA -0.015 4.331 4.340 0.009 0.000 0.212 176 L C 2.168 179.117 176.870 0.131 0.000 1.080 176 L CA 2.047 56.954 54.840 0.112 0.000 0.754 176 L CB -1.099 41.040 42.059 0.134 0.000 0.893 176 L HN 0.723 nan 8.230 nan 0.000 0.433 177 E N -0.751 119.509 120.200 0.100 0.000 2.077 177 E HA -0.220 4.136 4.350 0.009 0.000 0.193 177 E C 2.100 178.776 176.600 0.127 0.000 0.989 177 E CA 1.212 57.671 56.400 0.099 0.000 0.800 177 E CB -0.210 29.530 29.700 0.066 0.000 0.746 177 E HN 0.647 nan 8.360 nan 0.000 0.452 178 A N 1.208 124.107 122.820 0.132 0.000 1.969 178 A HA -0.047 4.279 4.320 0.009 0.000 0.218 178 A C 2.305 180.060 177.584 0.284 0.000 1.169 178 A CA 1.503 53.643 52.037 0.173 0.000 0.635 178 A CB -0.321 18.762 19.000 0.137 0.000 0.810 178 A HN 0.281 nan 8.150 nan 0.000 0.445 179 A N -0.630 122.350 122.820 0.267 0.000 1.929 179 A HA 0.105 4.431 4.320 0.009 0.000 0.216 179 A C 1.885 179.786 177.584 0.529 0.000 1.176 179 A CA 1.302 53.585 52.037 0.409 0.000 0.628 179 A CB -0.454 18.697 19.000 0.252 0.000 0.816 179 A HN 0.356 nan 8.150 nan 0.000 0.444 180 L N 0.153 121.580 121.223 0.341 0.000 2.051 180 L HA -0.149 4.197 4.340 0.009 0.000 0.214 180 L C -0.465 176.459 176.870 0.091 0.000 1.076 180 L CA 2.298 57.277 54.840 0.231 0.000 0.758 180 L CB -1.917 40.230 42.059 0.146 0.000 0.890 180 L HN 0.228 nan 8.230 nan 0.000 0.433 181 P HA -0.171 nan 4.420 nan 0.000 0.221 181 P C 1.438 178.538 177.300 -0.333 0.000 1.145 181 P CA 1.388 64.368 63.100 -0.199 0.000 0.795 181 P CB -0.107 31.387 31.700 -0.343 0.000 0.775 182 F N -1.436 118.501 119.950 -0.022 0.000 2.776 182 F HA 0.264 4.797 4.527 0.010 0.000 0.300 182 F C 1.902 177.447 175.800 -0.425 0.000 1.116 182 F CA 0.037 57.985 58.000 -0.087 0.000 1.375 182 F CB -0.447 38.609 39.000 0.092 0.000 1.109 182 F HN -0.127 nan 8.300 nan 0.000 0.585 183 G N 0.090 108.597 108.800 -0.488 0.000 2.702 183 G HA2 0.450 4.415 3.960 0.009 0.000 0.254 183 G HA3 0.450 4.415 3.960 0.009 0.000 0.254 183 G C -2.311 172.339 174.900 -0.417 0.000 1.380 183 G CA -1.028 43.482 45.100 -0.983 0.000 1.042 183 G HN -0.171 nan 8.290 nan 0.000 0.557 184 P HA 0.356 nan 4.420 nan 0.000 0.274 184 P C -1.222 175.838 177.300 -0.400 0.000 1.246 184 P CA -0.149 62.782 63.100 -0.281 0.000 0.795 184 P CB 0.793 32.451 31.700 -0.070 0.000 1.006 185 F N -0.553 119.430 119.950 0.055 0.000 2.483 185 F HA 0.255 4.787 4.527 0.009 0.000 0.329 185 F C 1.730 177.555 175.800 0.042 0.000 1.064 185 F CA -0.302 57.726 58.000 0.046 0.000 0.986 185 F CB 0.857 39.881 39.000 0.040 0.000 1.218 185 F HN 0.226 nan 8.300 nan 0.000 0.484 186 D N 0.554 121.097 120.400 0.237 0.000 2.240 186 D HA 0.076 4.721 4.640 0.009 0.000 0.206 186 D C -0.092 176.292 176.300 0.139 0.000 0.963 186 D CA 1.111 55.200 54.000 0.149 0.000 0.863 186 D CB 0.885 41.752 40.800 0.110 0.000 0.973 186 D HN 0.199 nan 8.370 nan 0.000 0.501 187 L N 1.218 122.526 121.223 0.142 0.000 2.470 187 L HA 0.337 4.682 4.340 0.009 0.000 0.268 187 L C -1.898 174.956 176.870 -0.026 0.000 0.964 187 L CA -0.823 54.052 54.840 0.057 0.000 0.839 187 L CB 2.349 44.437 42.059 0.048 0.000 1.276 187 L HN -0.192 nan 8.230 nan 0.000 0.403 188 L N 6.088 127.256 121.223 -0.091 0.000 2.287 188 L HA 0.689 5.035 4.340 0.009 0.000 0.287 188 L C -1.467 175.268 176.870 -0.224 0.000 1.022 188 L CA -0.163 54.545 54.840 -0.219 0.000 0.814 188 L CB 1.794 43.686 42.059 -0.280 0.000 1.217 188 L HN 0.409 nan 8.230 nan 0.000 0.420 189 V N 5.494 125.286 119.914 -0.205 0.000 2.448 189 V HA 0.926 5.052 4.120 0.009 0.000 0.295 189 V C -0.494 175.507 176.094 -0.154 0.000 1.025 189 V CA 0.193 62.394 62.300 -0.164 0.000 0.859 189 V CB 1.500 33.259 31.823 -0.106 0.000 0.988 189 V HN 1.083 nan 8.190 nan 0.000 0.431 190 A N 5.149 127.896 122.820 -0.123 0.000 2.569 190 A HA 0.522 4.847 4.320 0.009 0.000 0.282 190 A C -0.650 176.976 177.584 0.070 0.000 1.165 190 A CA -0.537 51.481 52.037 -0.031 0.000 0.747 190 A CB 0.613 19.616 19.000 0.004 0.000 1.215 190 A HN 0.759 nan 8.150 nan 0.000 0.431 191 N N 3.437 122.130 118.700 -0.012 0.000 2.602 191 N HA 0.503 5.248 4.740 0.009 0.000 0.238 191 N C -0.102 175.346 175.510 -0.104 0.000 1.084 191 N CA 0.039 53.068 53.050 -0.035 0.000 0.952 191 N CB -0.158 38.266 38.487 -0.105 0.000 1.244 191 N HN 0.646 nan 8.380 nan 0.000 0.512 192 L N 2.033 123.225 121.223 -0.051 0.000 2.741 192 L HA 0.582 4.928 4.340 0.009 0.000 0.217 192 L C -0.690 176.156 176.870 -0.040 0.000 1.579 192 L CA -0.725 53.986 54.840 -0.215 0.000 2.792 192 L CB 0.079 41.798 42.059 -0.568 0.000 2.589 192 L HN 0.370 nan 8.230 nan 0.000 0.856 193 Y N -3.426 116.713 120.300 -0.267 0.000 2.656 193 Y HA 0.661 5.216 4.550 0.009 0.000 0.334 193 Y C 0.397 176.276 175.900 -0.036 0.000 1.179 193 Y CA -0.708 57.363 58.100 -0.049 0.000 1.050 193 Y CB 0.928 39.374 38.460 -0.023 0.000 1.308 193 Y HN 0.241 nan 8.280 nan 0.000 0.456 194 A N 0.727 123.705 122.820 0.263 0.000 1.883 194 A HA -0.150 4.175 4.320 0.009 0.000 0.217 194 A C 1.550 179.194 177.584 0.101 0.000 1.186 194 A CA 2.297 54.465 52.037 0.219 0.000 0.624 194 A CB -0.759 18.359 19.000 0.197 0.000 0.822 194 A HN 0.906 nan 8.150 nan 0.000 0.444 195 E N -0.641 119.641 120.200 0.136 0.000 2.153 195 E HA -0.133 4.222 4.350 0.009 0.000 0.194 195 E C 1.836 178.390 176.600 -0.077 0.000 0.988 195 E CA 1.067 57.517 56.400 0.083 0.000 0.811 195 E CB -0.309 29.505 29.700 0.190 0.000 0.746 195 E HN 0.547 nan 8.360 nan 0.000 0.466 196 L N 0.117 121.113 121.223 -0.378 0.000 2.095 196 L HA -0.080 4.266 4.340 0.009 0.000 0.204 196 L C 1.866 178.504 176.870 -0.386 0.000 1.080 196 L CA 1.723 56.240 54.840 -0.539 0.000 0.759 196 L CB -0.441 40.940 42.059 -1.131 0.000 0.914 196 L HN 0.166 nan 8.230 nan 0.000 0.439 197 H N 0.115 119.050 119.070 -0.225 0.000 2.319 197 H HA -0.135 4.426 4.556 0.009 0.000 0.297 197 H C 2.177 177.390 175.328 -0.192 0.000 1.097 197 H CA 1.612 57.598 56.048 -0.104 0.000 1.285 197 H CB -0.732 29.038 29.762 0.013 0.000 1.368 197 H HN 0.513 nan 8.280 nan 0.000 0.495 198 A N 1.146 123.962 122.820 -0.006 0.000 1.877 198 A HA -0.104 4.221 4.320 0.009 0.000 0.216 198 A C 2.739 180.260 177.584 -0.105 0.000 1.186 198 A CA 2.047 54.057 52.037 -0.045 0.000 0.620 198 A CB -0.932 18.064 19.000 -0.008 0.000 0.822 198 A HN 0.457 nan 8.150 nan 0.000 0.443 199 A N -1.276 121.469 122.820 -0.124 0.000 1.933 199 A HA 0.024 4.350 4.320 0.009 0.000 0.218 199 A C 1.902 179.364 177.584 -0.203 0.000 1.175 199 A CA 1.708 53.665 52.037 -0.132 0.000 0.628 199 A CB -0.352 18.581 19.000 -0.112 0.000 0.814 199 A HN 0.412 nan 8.150 nan 0.000 0.444 200 L N -1.177 119.835 121.223 -0.352 0.000 2.529 200 L HA 0.261 4.606 4.340 0.009 0.000 0.223 200 L C 2.652 179.062 176.870 -0.765 0.000 1.113 200 L CA 0.910 55.406 54.840 -0.573 0.000 0.861 200 L CB -0.768 40.817 42.059 -0.791 0.000 1.012 200 L HN 0.366 nan 8.230 nan 0.000 0.461 201 A N 0.975 123.469 122.820 -0.543 0.000 1.915 201 A HA -0.211 4.114 4.320 0.009 0.000 0.220 201 A C -0.115 177.471 177.584 0.004 0.000 1.198 201 A CA 2.312 54.202 52.037 -0.244 0.000 0.647 201 A CB -1.939 17.006 19.000 -0.092 0.000 0.825 201 A HN 0.338 nan 8.150 nan 0.000 0.456 202 P HA -0.137 nan 4.420 nan 0.000 0.217 202 P C 1.482 178.814 177.300 0.054 0.000 1.150 202 P CA 1.063 64.178 63.100 0.025 0.000 0.832 202 P CB -0.116 31.575 31.700 -0.015 0.000 0.787 203 R N -1.495 119.005 120.500 0.000 0.000 2.148 203 R HA -0.018 4.328 4.340 0.009 0.000 0.223 203 R C 2.455 178.889 176.300 0.222 0.000 1.088 203 R CA 0.993 57.131 56.100 0.062 0.000 0.985 203 R CB -1.090 29.215 30.300 0.008 0.000 0.880 203 R HN 0.424 nan 8.270 nan 0.000 0.451 204 Y N 0.530 120.921 120.300 0.152 0.000 2.128 204 Y HA -0.232 4.324 4.550 0.010 0.000 0.284 204 Y C 2.792 178.906 175.900 0.356 0.000 1.154 204 Y CA 0.753 58.986 58.100 0.221 0.000 1.149 204 Y CB -0.161 38.389 38.460 0.151 0.000 0.976 204 Y HN 0.057 nan 8.280 nan 0.000 0.505 205 R N 0.904 121.714 120.500 0.518 0.000 2.091 205 R HA -0.239 4.106 4.340 0.009 0.000 0.238 205 R C 2.115 178.478 176.300 0.104 0.000 1.136 205 R CA 1.918 58.088 56.100 0.116 0.000 0.959 205 R CB -0.292 29.917 30.300 -0.151 0.000 0.856 205 R HN 0.407 nan 8.270 nan 0.000 0.437 206 E N -0.556 119.721 120.200 0.129 0.000 2.118 206 E HA -0.193 4.163 4.350 0.009 0.000 0.195 206 E C 1.556 178.237 176.600 0.135 0.000 0.992 206 E CA 1.313 57.773 56.400 0.099 0.000 0.804 206 E CB -0.053 29.705 29.700 0.097 0.000 0.741 206 E HN 0.496 nan 8.360 nan 0.000 0.458 207 A N 0.127 123.080 122.820 0.221 0.000 2.119 207 A HA 0.103 4.428 4.320 0.009 0.000 0.216 207 A C 0.818 178.580 177.584 0.297 0.000 1.152 207 A CA 0.238 52.450 52.037 0.292 0.000 0.708 207 A CB 0.073 19.295 19.000 0.371 0.000 0.805 207 A HN 0.118 nan 8.150 nan 0.000 0.460 208 L N 0.808 122.166 121.223 0.224 0.000 2.317 208 L HA 0.419 4.765 4.340 0.009 0.000 0.281 208 L C 0.287 177.217 176.870 0.101 0.000 1.024 208 L CA -1.174 53.781 54.840 0.192 0.000 0.810 208 L CB 1.871 44.061 42.059 0.220 0.000 1.240 208 L HN 0.190 nan 8.230 nan 0.000 0.427 209 V N 1.085 121.047 119.914 0.080 0.000 3.139 209 V HA 0.215 4.341 4.120 0.009 0.000 0.307 209 V C -2.249 173.865 176.094 0.034 0.000 1.095 209 V CA -1.440 60.883 62.300 0.039 0.000 1.160 209 V CB -0.422 31.419 31.823 0.030 0.000 1.003 209 V HN 0.573 nan 8.190 nan 0.000 0.489 210 P HA 0.317 nan 4.420 nan 0.000 0.264 210 P C 0.872 178.187 177.300 0.025 0.000 1.193 210 P CA 1.735 64.838 63.100 0.006 0.000 0.763 210 P CB 0.603 32.301 31.700 -0.003 0.000 0.810 211 G N 1.820 110.640 108.800 0.034 0.000 2.176 211 G HA2 -0.140 3.825 3.960 0.009 0.000 0.232 211 G HA3 -0.140 3.825 3.960 0.009 0.000 0.232 211 G C 0.590 175.535 174.900 0.077 0.000 0.986 211 G CA -0.273 44.857 45.100 0.051 0.000 0.643 211 G HN 0.877 nan 8.290 nan 0.000 0.522 212 G N -0.481 108.372 108.800 0.089 0.000 2.572 212 G HA2 0.610 4.575 3.960 0.009 0.000 0.261 212 G HA3 0.610 4.575 3.960 0.009 0.000 0.261 212 G C -0.078 174.908 174.900 0.145 0.000 1.197 212 G CA -0.414 44.757 45.100 0.119 0.000 0.870 212 G HN 0.511 nan 8.290 nan 0.000 0.548 213 R N -0.692 119.877 120.500 0.116 0.000 2.686 213 R HA 0.625 4.970 4.340 0.009 0.000 0.286 213 R C -0.441 175.861 176.300 0.004 0.000 0.969 213 R CA -0.460 55.679 56.100 0.066 0.000 0.898 213 R CB 2.300 32.593 30.300 -0.011 0.000 1.183 213 R HN 0.673 nan 8.270 nan 0.000 0.456 214 A N 3.719 126.509 122.820 -0.050 0.000 2.303 214 A HA 0.597 4.922 4.320 0.009 0.000 0.320 214 A C -0.907 176.539 177.584 -0.230 0.000 1.192 214 A CA -0.665 51.248 52.037 -0.207 0.000 0.821 214 A CB 0.538 19.296 19.000 -0.403 0.000 1.188 214 A HN 0.601 nan 8.150 nan 0.000 0.492 215 L N 3.987 125.060 121.223 -0.250 0.000 2.318 215 L HA 0.452 4.797 4.340 0.009 0.000 0.277 215 L C -0.976 175.763 176.870 -0.219 0.000 1.008 215 L CA -0.162 54.545 54.840 -0.221 0.000 0.846 215 L CB 0.983 42.939 42.059 -0.172 0.000 1.220 215 L HN 0.562 nan 8.230 nan 0.000 0.423 216 L N 2.849 123.930 121.223 -0.237 0.000 2.313 216 L HA 0.710 5.055 4.340 0.009 0.000 0.283 216 L C 0.107 176.858 176.870 -0.197 0.000 1.013 216 L CA -0.085 54.532 54.840 -0.370 0.000 0.816 216 L CB 1.953 43.590 42.059 -0.703 0.000 1.236 216 L HN 0.539 nan 8.230 nan 0.000 0.419 217 T N 0.548 115.082 114.554 -0.033 0.000 2.618 217 T HA 0.646 5.001 4.350 0.009 0.000 0.286 217 T C 0.588 175.428 174.700 0.234 0.000 1.027 217 T CA 0.364 62.523 62.100 0.099 0.000 1.063 217 T CB 1.555 70.461 68.868 0.063 0.000 1.440 217 T HN 0.880 nan 8.240 nan 0.000 0.505 218 G N 0.700 109.607 108.800 0.178 0.000 2.143 218 G HA2 -0.164 3.802 3.960 0.009 0.000 0.249 218 G HA3 -0.164 3.802 3.960 0.009 0.000 0.249 218 G C 0.010 175.207 174.900 0.495 0.000 0.981 218 G CA 0.362 45.557 45.100 0.158 0.000 0.665 218 G HN 0.755 nan 8.290 nan 0.000 0.528 219 I N 1.208 122.090 120.570 0.521 0.000 2.321 219 I HA 0.386 4.561 4.170 0.009 0.000 0.291 219 I C 0.959 177.322 176.117 0.411 0.000 0.998 219 I CA -0.893 60.663 61.300 0.428 0.000 1.227 219 I CB 1.187 39.352 38.000 0.275 0.000 1.368 219 I HN -0.030 nan 8.210 nan 0.000 0.466 220 L N 7.082 128.417 121.223 0.186 0.000 2.416 220 L HA 0.092 4.438 4.340 0.009 0.000 0.272 220 L C 1.832 178.672 176.870 -0.048 0.000 1.161 220 L CA -0.055 54.693 54.840 -0.152 0.000 0.845 220 L CB 0.635 42.549 42.059 -0.242 0.000 1.119 220 L HN 0.691 nan 8.230 nan 0.000 0.464 221 K N 1.455 121.799 120.400 -0.094 0.000 2.074 221 K HA -0.225 4.101 4.320 0.009 0.000 0.209 221 K C 0.884 177.474 176.600 -0.016 0.000 1.048 221 K CA 2.134 58.403 56.287 -0.029 0.000 0.926 221 K CB -0.224 32.251 32.500 -0.042 0.000 0.713 221 K HN 0.789 nan 8.250 nan 0.000 0.444 222 D N -0.134 120.243 120.400 -0.039 0.000 2.363 222 D HA -0.068 4.577 4.640 0.009 0.000 0.226 222 D C 1.344 177.645 176.300 0.003 0.000 1.020 222 D CA 0.406 54.396 54.000 -0.018 0.000 0.892 222 D CB 0.105 40.888 40.800 -0.029 0.000 0.900 222 D HN 0.309 nan 8.370 nan 0.000 0.531 223 R N -0.356 120.153 120.500 0.016 0.000 2.362 223 R HA 0.424 4.770 4.340 0.009 0.000 0.227 223 R C 1.946 178.287 176.300 0.068 0.000 0.905 223 R CA 0.442 56.569 56.100 0.046 0.000 1.067 223 R CB 0.338 30.677 30.300 0.064 0.000 1.078 223 R HN 0.180 nan 8.270 nan 0.000 0.516 224 A N 2.478 125.336 122.820 0.064 0.000 1.892 224 A HA -0.105 4.220 4.320 0.009 0.000 0.218 224 A C -0.565 177.063 177.584 0.073 0.000 1.188 224 A CA 1.298 53.381 52.037 0.077 0.000 0.631 224 A CB -1.272 17.768 19.000 0.066 0.000 0.822 224 A HN 0.109 nan 8.150 nan 0.000 0.447 225 P HA -0.179 nan 4.420 nan 0.000 0.216 225 P C 1.606 178.938 177.300 0.052 0.000 1.150 225 P CA 0.919 64.050 63.100 0.053 0.000 0.843 225 P CB -0.153 31.571 31.700 0.039 0.000 0.787 226 L N -0.918 120.336 121.223 0.051 0.000 2.051 226 L HA -0.227 4.118 4.340 0.009 0.000 0.214 226 L C 2.151 179.048 176.870 0.045 0.000 1.076 226 L CA 1.756 56.624 54.840 0.047 0.000 0.758 226 L CB -0.643 41.450 42.059 0.057 0.000 0.890 226 L HN -0.122 nan 8.230 nan 0.000 0.433 227 V N -0.965 118.987 119.914 0.064 0.000 2.488 227 V HA -0.186 3.939 4.120 0.009 0.000 0.246 227 V C 2.469 178.579 176.094 0.026 0.000 1.046 227 V CA 1.513 63.842 62.300 0.048 0.000 1.053 227 V CB -0.649 31.222 31.823 0.080 0.000 0.679 227 V HN 0.406 nan 8.190 nan 0.000 0.458 228 R N 0.211 120.765 120.500 0.089 0.000 2.091 228 R HA -0.213 4.132 4.340 0.009 0.000 0.238 228 R C 2.370 178.705 176.300 0.058 0.000 1.136 228 R CA 1.860 58.038 56.100 0.130 0.000 0.959 228 R CB -0.347 30.035 30.300 0.138 0.000 0.856 228 R HN 0.631 nan 8.270 nan 0.000 0.437 229 E N 0.756 120.980 120.200 0.040 0.000 2.038 229 E HA -0.211 4.144 4.350 0.009 0.000 0.195 229 E C 2.010 178.613 176.600 0.005 0.000 1.000 229 E CA 1.319 57.735 56.400 0.027 0.000 0.803 229 E CB -0.052 29.663 29.700 0.025 0.000 0.750 229 E HN 0.364 nan 8.360 nan 0.000 0.448 230 A N 0.900 123.711 122.820 -0.015 0.000 1.902 230 A HA -0.188 4.138 4.320 0.009 0.000 0.217 230 A C 2.184 179.742 177.584 -0.043 0.000 1.181 230 A CA 1.694 53.713 52.037 -0.030 0.000 0.623 230 A CB -0.406 18.568 19.000 -0.044 0.000 0.818 230 A HN 0.280 nan 8.150 nan 0.000 0.443 231 M N -0.374 119.136 119.600 -0.150 0.000 2.099 231 M HA -0.091 4.395 4.480 0.009 0.000 0.262 231 M C 2.555 178.859 176.300 0.007 0.000 1.067 231 M CA 1.579 56.731 55.300 -0.247 0.000 1.124 231 M CB -1.637 30.314 32.600 -1.081 0.000 1.353 231 M HN 0.479 nan 8.290 nan 0.000 0.410 232 A N 0.489 123.313 122.820 0.007 0.000 1.908 232 A HA -0.080 4.245 4.320 0.009 0.000 0.218 232 A C 2.425 180.045 177.584 0.059 0.000 1.181 232 A CA 2.120 54.203 52.037 0.075 0.000 0.627 232 A CB -1.534 17.511 19.000 0.076 0.000 0.818 232 A HN 0.541 nan 8.150 nan 0.000 0.445 233 G N -1.086 107.738 108.800 0.040 0.000 2.448 233 G HA2 0.105 4.071 3.960 0.009 0.000 0.219 233 G HA3 0.105 4.071 3.960 0.009 0.000 0.219 233 G C 1.273 176.191 174.900 0.030 0.000 1.127 233 G CA 1.100 46.218 45.100 0.029 0.000 0.766 233 G HN 0.931 nan 8.290 nan 0.000 0.552 234 A N -0.527 122.333 122.820 0.067 0.000 2.345 234 A HA 0.522 4.847 4.320 0.009 0.000 0.225 234 A C 1.815 179.361 177.584 -0.063 0.000 1.243 234 A CA 1.040 53.107 52.037 0.049 0.000 0.875 234 A CB -0.319 18.788 19.000 0.178 0.000 0.929 234 A HN 1.488 nan 8.150 nan 0.000 0.502 235 G N -1.300 107.489 108.800 -0.019 0.000 2.143 235 G HA2 -0.265 3.701 3.960 0.009 0.000 0.249 235 G HA3 -0.265 3.701 3.960 0.009 0.000 0.249 235 G C -0.020 174.819 174.900 -0.101 0.000 0.981 235 G CA 0.055 45.112 45.100 -0.073 0.000 0.665 235 G HN 0.338 nan 8.290 nan 0.000 0.528 236 F N 0.858 120.807 119.950 -0.002 0.000 2.471 236 F HA 0.421 4.953 4.527 0.009 0.000 0.353 236 F C 1.313 177.189 175.800 0.126 0.000 1.113 236 F CA -0.178 57.848 58.000 0.044 0.000 1.262 236 F CB 0.693 39.656 39.000 -0.062 0.000 1.146 236 F HN 0.089 nan 8.300 nan 0.000 0.578 237 R N 5.002 125.712 120.500 0.348 0.000 2.254 237 R HA 0.369 4.714 4.340 0.009 0.000 0.318 237 R C -2.874 173.618 176.300 0.321 0.000 1.031 237 R CA -1.751 54.506 56.100 0.261 0.000 0.905 237 R CB 0.953 31.348 30.300 0.158 0.000 1.050 237 R HN 0.230 nan 8.270 nan 0.000 0.456 238 P HA 0.061 nan 4.420 nan 0.000 0.271 238 P C -0.037 177.233 177.300 -0.051 0.000 1.216 238 P CA -0.119 62.983 63.100 0.004 0.000 0.776 238 P CB 0.888 32.602 31.700 0.024 0.000 0.881 239 L N 0.899 122.022 121.223 -0.166 0.000 2.488 239 L HA 0.294 4.639 4.340 0.009 0.000 0.186 239 L C 1.103 177.945 176.870 -0.046 0.000 1.124 239 L CA 0.536 55.344 54.840 -0.053 0.000 0.838 239 L CB -0.088 41.968 42.059 -0.005 0.000 1.107 239 L HN 0.440 nan 8.230 nan 0.000 0.494 240 E N 0.469 120.614 120.200 -0.092 0.000 2.412 240 E HA 0.345 4.701 4.350 0.009 0.000 0.279 240 E C -1.634 174.901 176.600 -0.109 0.000 0.984 240 E CA -0.596 55.770 56.400 -0.057 0.000 0.788 240 E CB 2.299 32.007 29.700 0.013 0.000 1.277 240 E HN 0.121 nan 8.360 nan 0.000 0.455 241 E N 0.243 120.403 120.200 -0.068 0.000 2.256 241 E HA 0.739 5.094 4.350 0.009 0.000 0.267 241 E C -1.113 175.479 176.600 -0.012 0.000 0.892 241 E CA -1.245 55.121 56.400 -0.058 0.000 0.775 241 E CB 2.200 31.874 29.700 -0.044 0.000 1.207 241 E HN 0.624 nan 8.360 nan 0.000 0.420 242 A N 1.162 123.985 122.820 0.005 0.000 2.435 242 A HA 0.849 5.174 4.320 0.009 0.000 0.304 242 A C -1.363 176.251 177.584 0.051 0.000 1.064 242 A CA -0.515 51.539 52.037 0.028 0.000 0.727 242 A CB 1.802 20.823 19.000 0.035 0.000 1.284 242 A HN 0.598 nan 8.150 nan 0.000 0.415 243 A N 0.749 123.603 122.820 0.058 0.000 2.435 243 A HA 0.844 5.169 4.320 0.009 0.000 0.304 243 A C -0.768 176.869 177.584 0.090 0.000 1.064 243 A CA -0.403 51.682 52.037 0.081 0.000 0.727 243 A CB 1.452 20.487 19.000 0.059 0.000 1.284 243 A HN 0.898 nan 8.150 nan 0.000 0.415 244 E N 1.170 121.449 120.200 0.132 0.000 2.287 244 E HA 0.482 4.837 4.350 0.009 0.000 0.274 244 E C 0.533 177.237 176.600 0.172 0.000 0.896 244 E CA 0.258 56.734 56.400 0.127 0.000 0.788 244 E CB 1.311 31.078 29.700 0.112 0.000 1.244 244 E HN 2.039 nan 8.360 nan 0.000 0.408 245 G N 4.429 113.294 108.800 0.109 0.000 2.583 245 G HA2 -0.420 3.546 3.960 0.009 0.000 0.292 245 G HA3 -0.420 3.546 3.960 0.009 0.000 0.292 245 G C 0.591 175.504 174.900 0.021 0.000 1.203 245 G CA 0.679 45.831 45.100 0.086 0.000 0.987 245 G HN 0.743 nan 8.290 nan 0.000 0.554 246 E N -0.330 119.810 120.200 -0.100 0.000 2.465 246 E HA 0.279 4.635 4.350 0.009 0.000 0.191 246 E C 0.108 176.447 176.600 -0.434 0.000 1.053 246 E CA -0.292 55.917 56.400 -0.318 0.000 0.869 246 E CB 0.088 29.506 29.700 -0.470 0.000 0.977 246 E HN 0.516 nan 8.360 nan 0.000 0.483 247 W N 1.149 122.483 121.300 0.057 0.000 2.627 247 W HA 0.473 5.139 4.660 0.010 0.000 0.339 247 W C -0.360 176.194 176.519 0.059 0.000 1.058 247 W CA -1.041 56.352 57.345 0.079 0.000 1.223 247 W CB 1.697 31.223 29.460 0.110 0.000 1.389 247 W HN -0.134 nan 8.180 nan 0.000 0.541 248 V N 1.054 121.157 119.914 0.315 0.000 2.914 248 V HA 0.760 4.885 4.120 0.009 0.000 0.314 248 V C -1.439 174.753 176.094 0.163 0.000 1.084 248 V CA -1.463 60.947 62.300 0.184 0.000 0.963 248 V CB 1.627 33.515 31.823 0.109 0.000 1.025 248 V HN 0.597 nan 8.190 nan 0.000 0.432 249 L N 3.350 124.626 121.223 0.088 0.000 2.346 249 L HA 0.728 5.073 4.340 0.009 0.000 0.276 249 L C -1.219 175.633 176.870 -0.030 0.000 1.006 249 L CA -0.602 54.255 54.840 0.029 0.000 0.817 249 L CB 1.520 43.590 42.059 0.019 0.000 1.272 249 L HN 0.763 nan 8.230 nan 0.000 0.421 250 L N 5.527 126.703 121.223 -0.078 0.000 2.325 250 L HA 0.723 5.068 4.340 0.009 0.000 0.281 250 L C -0.215 176.465 176.870 -0.317 0.000 1.004 250 L CA -0.637 54.092 54.840 -0.185 0.000 0.823 250 L CB 1.687 43.724 42.059 -0.037 0.000 1.236 250 L HN 0.716 nan 8.230 nan 0.000 0.415 251 A N 3.613 126.154 122.820 -0.464 0.000 2.292 251 A HA 0.787 5.113 4.320 0.009 0.000 0.319 251 A C -1.396 175.800 177.584 -0.647 0.000 1.206 251 A CA -0.215 51.551 52.037 -0.453 0.000 0.835 251 A CB 0.475 19.258 19.000 -0.361 0.000 1.164 251 A HN 0.600 nan 8.150 nan 0.000 0.505 252 Y N 0.419 120.599 120.300 -0.199 0.000 2.545 252 Y HA 0.640 5.195 4.550 0.009 0.000 0.348 252 Y C 0.780 176.712 175.900 0.054 0.000 1.002 252 Y CA -0.373 57.688 58.100 -0.065 0.000 1.039 252 Y CB 2.634 40.991 38.460 -0.172 0.000 1.271 252 Y HN 0.863 nan 8.280 nan 0.000 0.467 253 G N 1.022 110.031 108.800 0.348 0.000 2.498 253 G HA2 0.776 4.741 3.960 0.009 0.000 0.312 253 G HA3 0.776 4.741 3.960 0.009 0.000 0.312 253 G C -1.401 173.694 174.900 0.325 0.000 1.230 253 G CA -1.060 44.211 45.100 0.284 0.000 0.968 253 G HN 0.714 nan 8.290 nan 0.000 0.481 254 R N 0.000 120.603 120.500 0.172 0.000 2.786 254 R HA 0.000 4.345 4.340 0.009 0.000 0.208 254 R CA 0.000 56.089 56.100 -0.019 0.000 0.921 254 R CB 0.000 30.130 30.300 -0.283 0.000 0.687 254 R HN 0.000 nan 8.270 nan 0.000 0.535