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 1ynq_1_A DATA FIRST_RESID -1 DATA SEQUENCE HXMKKRQLGT SDLHVSELGF GCMSLGTDET KARRIMDEVL ELGINYLDTA DATA SEQUENCE DLYNQGLNEQ FVGKALKGRR QDIILATKVX XXXXXXXXXW WWDPSKAYIK DATA SEQUENCE EAVKDSLRRL QTDYIDLYQL HGGTIDDPID ETIEAFEELK QEGVIRYYGI DATA SEQUENCE SSIRPNVIKE YLKRSNIVSI MMQYSILDRR PEEWFPLIQE HGVSVVVRGP DATA SEQUENCE VARGLLSRRP LPEGEGYLNY RYDELKLLRE SLPTDRPLHE LALQYCLAHD DATA SEQUENCE VVATVAAGAS SIDQVKANVQ AVEATPLTAE ERQHIQKLAK AAVYEQHRE 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.337 175.328 0.016 0.000 0.993 -1 H CA 0.000 56.055 56.048 0.012 0.000 1.023 -1 H CB 0.000 29.769 29.762 0.011 0.000 1.292 2 K N 3.190 123.618 120.400 0.046 0.000 2.138 2 K HA 0.615 4.935 4.320 -0.000 0.000 0.251 2 K C -0.620 176.001 176.600 0.035 0.000 1.015 2 K CA -0.614 55.693 56.287 0.033 0.000 0.917 2 K CB 1.034 33.551 32.500 0.028 0.000 1.021 2 K HN 0.598 nan 8.250 nan 0.000 0.485 3 K N 1.378 121.800 120.400 0.036 0.000 2.340 3 K HA 0.464 4.784 4.320 -0.000 0.000 0.244 3 K C -0.622 176.005 176.600 0.045 0.000 0.973 3 K CA -0.897 55.419 56.287 0.048 0.000 0.828 3 K CB 2.115 34.664 32.500 0.081 0.000 1.226 3 K HN 0.376 nan 8.250 nan 0.000 0.437 4 R N 1.057 121.569 120.500 0.020 0.000 2.744 4 R HA 0.184 4.524 4.340 -0.000 0.000 0.279 4 R C -0.930 175.329 176.300 -0.069 0.000 0.977 4 R CA -0.925 55.170 56.100 -0.008 0.000 0.906 4 R CB 2.241 32.508 30.300 -0.055 0.000 1.197 4 R HN 0.547 nan 8.270 nan 0.000 0.463 5 Q N 2.119 121.855 119.800 -0.106 0.000 2.311 5 Q HA 0.057 4.397 4.340 -0.000 0.000 0.272 5 Q C -0.867 174.956 176.000 -0.296 0.000 1.012 5 Q CA -0.195 55.393 55.803 -0.357 0.000 0.891 5 Q CB 0.754 29.322 28.738 -0.283 0.000 1.201 5 Q HN 0.339 nan 8.270 nan 0.000 0.391 6 L N 6.274 127.281 121.223 -0.359 0.000 2.295 6 L HA 0.317 4.657 4.340 -0.000 0.000 0.288 6 L C 0.611 177.305 176.870 -0.294 0.000 1.079 6 L CA 1.538 56.199 54.840 -0.299 0.000 0.830 6 L CB -0.000 41.880 42.059 -0.297 0.000 1.200 6 L HN 0.940 nan 8.230 nan 0.000 0.438 7 G N 3.588 112.255 108.800 -0.223 0.000 2.596 7 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.295 7 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.295 7 G C 0.632 175.420 174.900 -0.187 0.000 1.240 7 G CA 0.501 45.489 45.100 -0.187 0.000 0.985 7 G HN 1.070 nan 8.290 nan 0.000 0.555 8 T N -1.234 113.217 114.554 -0.172 0.000 3.163 8 T HA 0.538 4.888 4.350 -0.000 0.000 0.252 8 T C 1.308 175.888 174.700 -0.200 0.000 1.056 8 T CA 1.107 63.124 62.100 -0.139 0.000 0.947 8 T CB -0.284 68.541 68.868 -0.071 0.000 1.016 8 T HN 1.824 nan 8.240 nan 0.000 0.554 9 S N 0.961 116.429 115.700 -0.386 0.000 2.617 9 S HA 0.175 4.645 4.470 -0.000 0.000 0.259 9 S C 0.325 174.663 174.600 -0.437 0.000 1.301 9 S CA -0.520 57.258 58.200 -0.705 0.000 0.984 9 S CB 0.521 62.901 63.200 -1.366 0.000 0.954 9 S HN 0.176 nan 8.310 nan 0.000 0.572 10 D N 0.415 120.640 120.400 -0.291 0.000 2.325 10 D HA 0.229 4.869 4.640 -0.000 0.000 0.234 10 D C -0.203 176.075 176.300 -0.036 0.000 1.122 10 D CA 0.190 54.175 54.000 -0.024 0.000 0.850 10 D CB -0.296 40.611 40.800 0.179 0.000 0.921 10 D HN 0.424 nan 8.370 nan 0.000 0.513 11 L N 1.471 122.542 121.223 -0.252 0.000 2.278 11 L HA 0.200 4.540 4.340 -0.000 0.000 0.287 11 L C 0.346 177.023 176.870 -0.321 0.000 1.072 11 L CA -0.172 54.589 54.840 -0.132 0.000 0.819 11 L CB 0.741 42.739 42.059 -0.101 0.000 1.176 11 L HN -0.070 nan 8.230 nan 0.000 0.435 12 H N 3.853 122.920 119.070 -0.005 0.000 2.661 12 H HA 0.298 4.854 4.556 -0.000 0.000 0.290 12 H C -0.386 174.941 175.328 -0.003 0.000 1.082 12 H CA -0.442 55.594 56.048 -0.019 0.000 1.234 12 H CB 1.663 31.421 29.762 -0.007 0.000 1.387 12 H HN 0.414 nan 8.280 nan 0.000 0.476 13 V N 1.415 121.322 119.914 -0.012 0.000 2.539 13 V HA 0.380 4.500 4.120 -0.000 0.000 0.292 13 V C 0.745 176.842 176.094 0.005 0.000 1.045 13 V CA -1.048 61.237 62.300 -0.024 0.000 0.945 13 V CB 1.497 33.154 31.823 -0.276 0.000 0.993 13 V HN 0.725 nan 8.190 nan 0.000 0.464 14 S N 2.017 117.757 115.700 0.066 0.000 2.558 14 S HA 0.115 4.585 4.470 -0.000 0.000 0.288 14 S C 0.702 175.322 174.600 0.033 0.000 1.318 14 S CA 0.178 58.418 58.200 0.066 0.000 1.056 14 S CB 0.402 63.666 63.200 0.107 0.000 0.853 14 S HN 0.867 nan 8.310 nan 0.000 0.505 15 E N -0.105 120.114 120.200 0.031 0.000 2.265 15 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 15 E C 0.167 176.793 176.600 0.043 0.000 0.996 15 E CA 0.555 56.966 56.400 0.018 0.000 0.832 15 E CB -0.045 29.668 29.700 0.022 0.000 0.756 15 E HN 0.538 nan 8.360 nan 0.000 0.491 16 L N 0.384 121.653 121.223 0.077 0.000 2.296 16 L HA 0.444 4.784 4.340 -0.000 0.000 0.286 16 L C 0.018 176.994 176.870 0.176 0.000 1.023 16 L CA -0.293 54.617 54.840 0.116 0.000 0.812 16 L CB 1.552 43.682 42.059 0.118 0.000 1.223 16 L HN -0.135 nan 8.230 nan 0.000 0.421 17 G N 3.084 112.023 108.800 0.231 0.000 2.471 17 G HA2 0.479 4.439 3.960 -0.000 0.000 0.332 17 G HA3 0.479 4.439 3.960 -0.000 0.000 0.332 17 G C -1.693 173.420 174.900 0.355 0.000 1.176 17 G CA -0.445 44.880 45.100 0.376 0.000 0.949 17 G HN 0.479 nan 8.290 nan 0.000 0.488 18 F N 0.381 120.420 119.950 0.149 0.000 2.469 18 F HA 0.761 5.288 4.527 -0.000 0.000 0.332 18 F C 0.305 176.140 175.800 0.058 0.000 1.103 18 F CA -0.205 57.849 58.000 0.090 0.000 0.979 18 F CB 2.004 41.042 39.000 0.063 0.000 1.137 18 F HN 0.827 nan 8.300 nan 0.000 0.463 19 G N 1.842 110.234 108.800 -0.680 0.000 2.506 19 G HA2 0.388 4.348 3.960 -0.000 0.000 0.292 19 G HA3 0.388 4.348 3.960 -0.000 0.000 0.292 19 G C -1.114 173.488 174.900 -0.497 0.000 1.425 19 G CA -0.142 44.651 45.100 -0.512 0.000 0.788 19 G HN 1.334 nan 8.290 nan 0.000 0.490 20 C N -0.489 118.647 119.300 -0.274 0.000 3.630 20 C HA -0.022 4.438 4.460 -0.000 0.000 0.297 20 C C 0.085 174.988 174.990 -0.145 0.000 1.219 20 C CA 1.022 59.958 59.018 -0.136 0.000 2.284 20 C CB -2.501 25.220 27.740 -0.033 0.000 1.430 20 C HN 1.024 nan 8.230 nan 0.000 0.573 21 M N 4.177 123.699 119.600 -0.130 0.000 2.378 21 M HA 0.493 4.973 4.480 -0.000 0.000 0.289 21 M C 0.301 176.621 176.300 0.033 0.000 1.136 21 M CA -0.089 55.194 55.300 -0.028 0.000 0.917 21 M CB 2.146 34.760 32.600 0.023 0.000 1.669 21 M HN 0.588 nan 8.290 nan 0.000 0.461 22 S N 4.879 120.613 115.700 0.056 0.000 3.036 22 S HA 0.257 4.727 4.470 -0.000 0.000 0.301 22 S C 0.914 175.583 174.600 0.116 0.000 1.205 22 S CA -0.649 57.596 58.200 0.074 0.000 0.999 22 S CB -0.513 62.722 63.200 0.059 0.000 1.337 22 S HN 0.819 nan 8.310 nan 0.000 0.515 23 L N 2.302 123.623 121.223 0.164 0.000 2.556 23 L HA 0.027 4.367 4.340 -0.000 0.000 0.230 23 L C 1.640 178.636 176.870 0.209 0.000 1.163 23 L CA 0.814 55.781 54.840 0.212 0.000 0.819 23 L CB -1.405 40.839 42.059 0.309 0.000 0.939 23 L HN 1.044 nan 8.230 nan 0.000 0.452 24 G N -0.792 108.132 108.800 0.208 0.000 2.660 24 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.247 24 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.247 24 G C 0.334 175.408 174.900 0.291 0.000 1.328 24 G CA -0.099 45.111 45.100 0.184 0.000 0.884 24 G HN 0.067 nan 8.290 nan 0.000 0.531 25 T N -1.513 113.162 114.554 0.202 0.000 3.037 25 T HA 0.246 4.596 4.350 -0.000 0.000 0.251 25 T C 0.669 175.508 174.700 0.231 0.000 1.079 25 T CA 1.629 63.858 62.100 0.215 0.000 1.067 25 T CB -0.171 68.766 68.868 0.115 0.000 0.948 25 T HN 0.678 nan 8.240 nan 0.000 0.496 26 D N 1.102 121.566 120.400 0.108 0.000 2.373 26 D HA 0.230 4.870 4.640 -0.000 0.000 0.227 26 D C 1.084 177.233 176.300 -0.251 0.000 1.091 26 D CA -0.329 53.664 54.000 -0.012 0.000 0.840 26 D CB 1.237 42.024 40.800 -0.022 0.000 1.060 26 D HN 0.282 nan 8.370 nan 0.000 0.502 27 E N 1.935 121.914 120.200 -0.368 0.000 2.070 27 E HA -0.251 4.099 4.350 -0.000 0.000 0.197 27 E C 1.099 177.411 176.600 -0.480 0.000 1.004 27 E CA 1.629 57.554 56.400 -0.792 0.000 0.805 27 E CB 0.225 29.720 29.700 -0.342 0.000 0.744 27 E HN 0.555 nan 8.360 nan 0.000 0.451 28 T N 0.783 115.191 114.554 -0.242 0.000 2.684 28 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 28 T C 1.816 176.422 174.700 -0.158 0.000 1.036 28 T CA 1.536 63.540 62.100 -0.159 0.000 1.148 28 T CB -0.184 68.629 68.868 -0.092 0.000 0.863 28 T HN 0.138 nan 8.240 nan 0.000 0.436 29 K N 0.636 120.945 120.400 -0.151 0.000 2.155 29 K HA 0.074 4.394 4.320 -0.000 0.000 0.203 29 K C 2.534 179.057 176.600 -0.129 0.000 1.052 29 K CA 0.922 57.144 56.287 -0.108 0.000 0.948 29 K CB -0.228 32.233 32.500 -0.064 0.000 0.728 29 K HN 0.293 nan 8.250 nan 0.000 0.448 30 A N 1.384 124.062 122.820 -0.238 0.000 1.902 30 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 30 A C 2.045 179.533 177.584 -0.160 0.000 1.181 30 A CA 1.225 53.132 52.037 -0.217 0.000 0.623 30 A CB -0.336 18.360 19.000 -0.507 0.000 0.818 30 A HN 0.276 nan 8.150 nan 0.000 0.443 31 R N -1.138 119.237 120.500 -0.208 0.000 2.115 31 R HA -0.040 4.300 4.340 -0.000 0.000 0.226 31 R C 2.481 178.727 176.300 -0.089 0.000 1.100 31 R CA 1.200 57.225 56.100 -0.126 0.000 0.980 31 R CB -0.253 29.972 30.300 -0.125 0.000 0.875 31 R HN 0.573 nan 8.270 nan 0.000 0.445 32 R N 1.161 121.606 120.500 -0.091 0.000 2.073 32 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 32 R C 2.102 178.363 176.300 -0.065 0.000 1.134 32 R CA 1.497 57.556 56.100 -0.067 0.000 0.952 32 R CB -0.253 30.012 30.300 -0.059 0.000 0.850 32 R HN 0.147 nan 8.270 nan 0.000 0.433 33 I N 0.687 121.221 120.570 -0.060 0.000 2.163 33 I HA -0.343 3.827 4.170 -0.000 0.000 0.243 33 I C 2.348 178.392 176.117 -0.122 0.000 1.085 33 I CA 1.234 62.497 61.300 -0.061 0.000 1.347 33 I CB -0.233 37.766 38.000 -0.002 0.000 1.044 33 I HN 0.253 nan 8.210 nan 0.000 0.408 34 M N -0.263 119.277 119.600 -0.100 0.000 2.159 34 M HA -0.193 4.287 4.480 -0.000 0.000 0.263 34 M C 1.851 178.075 176.300 -0.126 0.000 1.063 34 M CA 1.622 56.842 55.300 -0.135 0.000 1.110 34 M CB -1.319 31.252 32.600 -0.050 0.000 1.374 34 M HN 0.195 nan 8.290 nan 0.000 0.411 35 D N 0.311 120.659 120.400 -0.087 0.000 2.149 35 D HA -0.177 4.463 4.640 -0.000 0.000 0.198 35 D C 2.004 178.257 176.300 -0.078 0.000 0.990 35 D CA 1.253 55.212 54.000 -0.069 0.000 0.839 35 D CB -0.117 40.652 40.800 -0.052 0.000 0.948 35 D HN 0.336 nan 8.370 nan 0.000 0.460 36 E N 0.513 120.658 120.200 -0.091 0.000 2.072 36 E HA -0.089 4.261 4.350 -0.000 0.000 0.190 36 E C 2.074 178.603 176.600 -0.118 0.000 0.982 36 E CA 0.470 56.819 56.400 -0.085 0.000 0.803 36 E CB -0.260 29.397 29.700 -0.072 0.000 0.755 36 E HN 0.013 nan 8.360 nan 0.000 0.453 37 V N 0.872 120.659 119.914 -0.211 0.000 2.252 37 V HA -0.291 3.828 4.120 -0.000 0.000 0.249 37 V C 2.497 178.497 176.094 -0.158 0.000 1.056 37 V CA 1.997 64.124 62.300 -0.289 0.000 1.022 37 V CB -0.551 30.885 31.823 -0.646 0.000 0.641 37 V HN 0.313 nan 8.190 nan 0.000 0.445 38 L N -0.499 120.650 121.223 -0.124 0.000 2.156 38 L HA -0.155 4.185 4.340 -0.000 0.000 0.208 38 L C 2.537 179.388 176.870 -0.031 0.000 1.095 38 L CA 1.573 56.378 54.840 -0.057 0.000 0.770 38 L CB -0.569 41.464 42.059 -0.044 0.000 0.914 38 L HN 0.397 nan 8.230 nan 0.000 0.439 39 E N 0.696 120.874 120.200 -0.037 0.000 2.209 39 E HA -0.205 4.145 4.350 -0.000 0.000 0.196 39 E C 2.089 178.686 176.600 -0.004 0.000 0.993 39 E CA 0.822 57.212 56.400 -0.018 0.000 0.819 39 E CB 0.024 29.712 29.700 -0.022 0.000 0.745 39 E HN 0.485 nan 8.360 nan 0.000 0.477 40 L N -0.907 120.309 121.223 -0.011 0.000 2.599 40 L HA 0.124 4.464 4.340 -0.000 0.000 0.230 40 L C 1.445 178.333 176.870 0.030 0.000 1.141 40 L CA 0.504 55.351 54.840 0.011 0.000 0.877 40 L CB 0.216 42.276 42.059 0.002 0.000 1.009 40 L HN 0.395 nan 8.230 nan 0.000 0.447 41 G N 0.380 109.194 108.800 0.023 0.000 2.157 41 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.239 41 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.239 41 G C 0.244 175.175 174.900 0.052 0.000 0.982 41 G CA -0.396 44.726 45.100 0.037 0.000 0.650 41 G HN 0.246 nan 8.290 nan 0.000 0.527 42 I N 1.823 122.422 120.570 0.049 0.000 2.533 42 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 42 I C 1.179 177.351 176.117 0.091 0.000 1.109 42 I CA 0.217 61.568 61.300 0.084 0.000 1.412 42 I CB 0.776 38.824 38.000 0.079 0.000 1.396 42 I HN 0.329 nan 8.210 nan 0.000 0.543 43 N N 5.787 124.570 118.700 0.137 0.000 2.170 43 N HA -0.038 4.701 4.740 -0.000 0.000 0.222 43 N C -0.636 174.998 175.510 0.206 0.000 1.218 43 N CA -0.235 52.898 53.050 0.138 0.000 0.889 43 N CB 0.242 38.803 38.487 0.124 0.000 1.083 43 N HN 0.510 nan 8.380 nan 0.000 0.520 44 Y N 1.535 121.892 120.300 0.096 0.000 2.338 44 Y HA 0.554 5.104 4.550 0.000 0.000 0.328 44 Y C -1.365 174.620 175.900 0.142 0.000 0.965 44 Y CA -1.095 57.067 58.100 0.103 0.000 1.208 44 Y CB 0.883 39.396 38.460 0.088 0.000 1.132 44 Y HN -0.057 nan 8.280 nan 0.000 0.469 45 L N 6.227 127.285 121.223 -0.275 0.000 2.319 45 L HA 0.392 4.732 4.340 -0.000 0.000 0.281 45 L C -0.941 175.704 176.870 -0.375 0.000 1.005 45 L CA -0.788 53.960 54.840 -0.153 0.000 0.828 45 L CB 1.475 43.543 42.059 0.016 0.000 1.227 45 L HN 0.532 nan 8.230 nan 0.000 0.415 46 D N 1.563 121.778 120.400 -0.308 0.000 2.349 46 D HA 0.154 4.794 4.640 -0.000 0.000 0.232 46 D C 1.076 177.304 176.300 -0.120 0.000 1.071 46 D CA -0.303 53.556 54.000 -0.234 0.000 0.832 46 D CB 1.896 42.615 40.800 -0.135 0.000 1.086 46 D HN 0.632 nan 8.370 nan 0.000 0.504 47 T N 0.727 115.229 114.554 -0.087 0.000 3.088 47 T HA 0.276 4.626 4.350 -0.000 0.000 0.259 47 T C 0.974 175.633 174.700 -0.069 0.000 1.122 47 T CA 0.018 62.080 62.100 -0.064 0.000 1.095 47 T CB 0.040 68.881 68.868 -0.045 0.000 0.930 47 T HN 0.364 nan 8.240 nan 0.000 0.508 48 A N 1.793 124.573 122.820 -0.067 0.000 2.483 48 A HA 0.358 4.678 4.320 -0.000 0.000 0.238 48 A C -0.100 177.443 177.584 -0.068 0.000 1.070 48 A CA -0.536 51.439 52.037 -0.103 0.000 0.770 48 A CB -0.195 18.732 19.000 -0.122 0.000 1.008 48 A HN 0.434 nan 8.150 nan 0.000 0.497 49 D N 0.720 121.067 120.400 -0.088 0.000 2.487 49 D HA 0.343 4.983 4.640 -0.000 0.000 0.243 49 D C -0.382 175.917 176.300 -0.003 0.000 1.154 49 D CA 1.056 55.028 54.000 -0.046 0.000 0.876 49 D CB 0.203 40.966 40.800 -0.063 0.000 1.161 49 D HN 0.362 nan 8.370 nan 0.000 0.478 50 L N 3.470 124.679 121.223 -0.023 0.000 2.333 50 L HA 0.262 4.602 4.340 -0.000 0.000 0.280 50 L C -0.385 176.469 176.870 -0.026 0.000 1.004 50 L CA -1.100 53.684 54.840 -0.094 0.000 0.820 50 L CB 1.035 43.076 42.059 -0.030 0.000 1.247 50 L HN 0.464 nan 8.230 nan 0.000 0.416 51 Y N 3.564 123.883 120.300 0.031 0.000 3.225 51 Y HA -0.326 4.224 4.550 -0.000 0.000 0.211 51 Y C 1.030 176.937 175.900 0.013 0.000 1.223 51 Y CA 0.716 58.832 58.100 0.026 0.000 1.284 51 Y CB -2.075 36.405 38.460 0.034 0.000 1.367 51 Y HN 0.910 nan 8.280 nan 0.000 0.566 52 N N -1.888 116.854 118.700 0.070 0.000 2.800 52 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 52 N C -0.065 175.464 175.510 0.032 0.000 1.078 52 N CA 1.249 54.322 53.050 0.038 0.000 0.804 52 N CB -0.516 38.000 38.487 0.048 0.000 1.135 52 N HN 0.649 nan 8.380 nan 0.000 0.565 53 Q N 0.498 120.320 119.800 0.036 0.000 2.285 53 Q HA 0.684 5.024 4.340 -0.000 0.000 0.269 53 Q C -0.033 175.957 176.000 -0.016 0.000 1.030 53 Q CA -0.295 55.516 55.803 0.012 0.000 0.788 53 Q CB 1.853 30.608 28.738 0.028 0.000 1.266 53 Q HN 0.214 nan 8.270 nan 0.000 0.438 54 G N 2.380 111.159 108.800 -0.035 0.000 2.971 54 G HA2 0.712 4.672 3.960 -0.000 0.000 0.235 54 G HA3 0.712 4.672 3.960 -0.000 0.000 0.235 54 G C -1.158 173.708 174.900 -0.058 0.000 1.351 54 G CA -0.744 44.323 45.100 -0.056 0.000 1.039 54 G HN 0.539 nan 8.290 nan 0.000 0.563 55 L N 0.799 121.990 121.223 -0.054 0.000 2.346 55 L HA 0.329 4.669 4.340 -0.000 0.000 0.276 55 L C -0.237 176.627 176.870 -0.009 0.000 1.006 55 L CA -1.051 53.779 54.840 -0.017 0.000 0.817 55 L CB 1.877 43.934 42.059 -0.004 0.000 1.272 55 L HN 0.430 nan 8.230 nan 0.000 0.421 56 N N 2.418 121.122 118.700 0.006 0.000 2.429 56 N HA -0.063 4.677 4.740 -0.000 0.000 0.271 56 N C 0.748 176.228 175.510 -0.049 0.000 1.272 56 N CA 0.532 53.533 53.050 -0.082 0.000 0.921 56 N CB 0.800 39.165 38.487 -0.204 0.000 1.128 56 N HN 0.641 nan 8.380 nan 0.000 0.481 57 E N 2.647 122.805 120.200 -0.070 0.000 2.150 57 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 57 E C 1.211 177.793 176.600 -0.029 0.000 0.985 57 E CA 0.961 57.339 56.400 -0.037 0.000 0.814 57 E CB 0.219 29.891 29.700 -0.047 0.000 0.752 57 E HN 0.716 nan 8.360 nan 0.000 0.466 58 Q N -0.279 119.466 119.800 -0.091 0.000 2.084 58 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 58 Q C 1.954 178.021 176.000 0.112 0.000 0.978 58 Q CA 1.133 56.906 55.803 -0.050 0.000 0.844 58 Q CB -0.076 28.576 28.738 -0.143 0.000 0.898 58 Q HN 0.264 nan 8.270 nan 0.000 0.426 59 F N -0.067 119.888 119.950 0.009 0.000 2.146 59 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 59 F C 2.338 178.148 175.800 0.016 0.000 1.096 59 F CA 0.374 58.383 58.000 0.015 0.000 1.275 59 F CB -1.078 37.938 39.000 0.026 0.000 1.008 59 F HN -0.137 nan 8.300 nan 0.000 0.480 60 V N 0.192 120.235 119.914 0.215 0.000 2.332 60 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 60 V C 2.728 178.867 176.094 0.075 0.000 1.055 60 V CA 1.955 64.330 62.300 0.125 0.000 1.038 60 V CB -1.556 30.322 31.823 0.091 0.000 0.651 60 V HN 0.444 nan 8.190 nan 0.000 0.450 61 G N -0.211 108.626 108.800 0.061 0.000 2.440 61 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.218 61 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.218 61 G C 1.657 176.580 174.900 0.038 0.000 1.154 61 G CA 0.908 46.025 45.100 0.029 0.000 0.767 61 G HN 0.485 nan 8.290 nan 0.000 0.552 62 K N 0.518 120.962 120.400 0.073 0.000 2.148 62 K HA 0.118 4.438 4.320 -0.000 0.000 0.204 62 K C 2.884 179.503 176.600 0.032 0.000 1.050 62 K CA 0.804 57.125 56.287 0.058 0.000 0.942 62 K CB -0.137 32.416 32.500 0.088 0.000 0.724 62 K HN 0.280 nan 8.250 nan 0.000 0.446 63 A N 1.340 124.184 122.820 0.039 0.000 2.015 63 A HA -0.072 4.248 4.320 -0.000 0.000 0.219 63 A C 1.991 179.580 177.584 0.008 0.000 1.163 63 A CA 1.002 53.048 52.037 0.015 0.000 0.646 63 A CB -0.467 18.545 19.000 0.021 0.000 0.806 63 A HN 0.154 nan 8.150 nan 0.000 0.448 64 L N -0.356 120.873 121.223 0.009 0.000 2.376 64 L HA -0.036 4.304 4.340 -0.000 0.000 0.219 64 L C 0.360 177.229 176.870 -0.003 0.000 1.133 64 L CA 0.214 55.052 54.840 -0.002 0.000 0.816 64 L CB -0.329 41.719 42.059 -0.018 0.000 0.933 64 L HN 0.094 nan 8.230 nan 0.000 0.449 65 K N 1.480 121.880 120.400 0.001 0.000 2.466 65 K HA 0.067 4.387 4.320 -0.000 0.000 0.278 65 K C 1.134 177.735 176.600 0.003 0.000 1.048 65 K CA 0.983 57.271 56.287 0.002 0.000 1.088 65 K CB 0.104 32.606 32.500 0.004 0.000 0.884 65 K HN 0.326 nan 8.250 nan 0.000 0.478 66 G N 3.125 111.928 108.800 0.005 0.000 2.176 66 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.253 66 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.253 66 G C 0.416 175.324 174.900 0.012 0.000 0.979 66 G CA 0.509 45.614 45.100 0.009 0.000 0.641 66 G HN 0.659 nan 8.290 nan 0.000 0.530 67 R N -0.784 119.723 120.500 0.011 0.000 2.563 67 R HA 0.427 4.767 4.340 -0.000 0.000 0.443 67 R C 1.372 177.685 176.300 0.021 0.000 0.956 67 R CA -0.157 55.953 56.100 0.017 0.000 1.141 67 R CB -0.035 30.273 30.300 0.013 0.000 1.553 67 R HN 0.124 nan 8.270 nan 0.000 0.577 68 R N 2.124 122.632 120.500 0.014 0.000 2.152 68 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 68 R C 1.705 178.029 176.300 0.040 0.000 1.117 68 R CA 1.844 57.943 56.100 -0.002 0.000 0.981 68 R CB 0.206 30.479 30.300 -0.046 0.000 0.870 68 R HN 0.495 nan 8.270 nan 0.000 0.451 69 Q N 0.003 119.848 119.800 0.076 0.000 2.291 69 Q HA -0.134 4.206 4.340 -0.000 0.000 0.205 69 Q C 0.016 176.083 176.000 0.111 0.000 0.970 69 Q CA 1.387 57.265 55.803 0.125 0.000 0.876 69 Q CB -0.021 28.782 28.738 0.108 0.000 0.935 69 Q HN 0.195 nan 8.270 nan 0.000 0.455 70 D N 0.371 120.818 120.400 0.079 0.000 2.363 70 D HA 0.337 4.977 4.640 -0.000 0.000 0.214 70 D C -0.033 176.315 176.300 0.080 0.000 1.093 70 D CA 0.024 54.069 54.000 0.074 0.000 0.837 70 D CB 0.602 41.433 40.800 0.052 0.000 0.948 70 D HN 0.276 nan 8.370 nan 0.000 0.507 71 I N 0.843 121.462 120.570 0.081 0.000 2.569 71 I HA 0.320 4.490 4.170 -0.000 0.000 0.296 71 I C -0.277 175.901 176.117 0.102 0.000 1.028 71 I CA -0.855 60.491 61.300 0.077 0.000 1.082 71 I CB 2.725 40.748 38.000 0.038 0.000 1.264 71 I HN -0.365 nan 8.210 nan 0.000 0.429 72 I N 6.516 127.167 120.570 0.135 0.000 2.312 72 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 72 I C -0.619 175.531 176.117 0.055 0.000 1.008 72 I CA -0.341 61.064 61.300 0.175 0.000 1.226 72 I CB 0.837 39.025 38.000 0.313 0.000 1.371 72 I HN 0.253 nan 8.210 nan 0.000 0.468 73 L N 6.362 127.598 121.223 0.023 0.000 2.296 73 L HA 0.725 5.065 4.340 -0.000 0.000 0.286 73 L C 0.046 176.892 176.870 -0.041 0.000 1.023 73 L CA -0.463 54.338 54.840 -0.065 0.000 0.812 73 L CB 1.673 43.688 42.059 -0.073 0.000 1.223 73 L HN 0.656 nan 8.230 nan 0.000 0.421 74 A N 2.390 125.128 122.820 -0.136 0.000 2.350 74 A HA 0.888 5.208 4.320 -0.000 0.000 0.324 74 A C -0.234 177.349 177.584 -0.001 0.000 1.118 74 A CA -0.379 51.641 52.037 -0.029 0.000 0.783 74 A CB 1.747 20.701 19.000 -0.077 0.000 1.236 74 A HN 0.683 nan 8.150 nan 0.000 0.457 75 T N -1.003 113.613 114.554 0.104 0.000 2.812 75 T HA 0.772 5.122 4.350 -0.000 0.000 0.294 75 T C -0.578 174.221 174.700 0.164 0.000 1.159 75 T CA -0.774 61.387 62.100 0.102 0.000 1.008 75 T CB 1.505 70.438 68.868 0.108 0.000 1.289 75 T HN 0.993 nan 8.240 nan 0.000 0.514 76 K N -0.510 119.921 120.400 0.053 0.000 2.352 76 K HA 0.901 5.221 4.320 -0.000 0.000 0.240 76 K C -1.154 175.457 176.600 0.019 0.000 1.017 76 K CA -0.931 55.306 56.287 -0.083 0.000 0.851 76 K CB 2.266 34.406 32.500 -0.599 0.000 1.261 76 K HN 0.579 nan 8.250 nan 0.000 0.451 89 W N 7.668 128.410 121.300 -0.929 0.000 2.411 89 W HA 0.369 5.029 4.660 -0.000 0.000 0.317 89 W C -1.206 174.474 176.519 -1.398 0.000 1.030 89 W CA -1.254 55.558 57.345 -0.889 0.000 1.239 89 W CB 0.856 30.049 29.460 -0.445 0.000 1.304 89 W HN 0.680 nan 8.180 nan 0.000 0.437 90 W N 8.754 128.875 121.300 -1.966 0.000 2.368 90 W HA 0.177 4.836 4.660 -0.000 0.000 0.316 90 W C -0.662 175.264 176.519 -0.989 0.000 1.375 90 W CA 0.792 57.279 57.345 -1.430 0.000 1.261 90 W CB 0.443 29.345 29.460 -0.929 0.000 1.298 90 W HN 0.307 nan 8.180 nan 0.000 0.539 91 D N 8.390 128.064 120.400 -1.211 0.000 2.375 91 D HA 0.220 4.860 4.640 -0.000 0.000 0.241 91 D C -2.321 173.422 176.300 -0.929 0.000 1.361 91 D CA -1.924 51.537 54.000 -0.898 0.000 0.995 91 D CB 1.765 42.280 40.800 -0.475 0.000 1.312 91 D HN 0.178 nan 8.370 nan 0.000 0.576 92 P HA 0.150 nan 4.420 nan 0.000 0.249 92 P C -0.010 177.108 177.300 -0.304 0.000 1.583 92 P CA -0.195 62.485 63.100 -0.699 0.000 0.988 92 P CB -0.201 30.992 31.700 -0.845 0.000 1.530 93 S N -0.951 114.623 115.700 -0.211 0.000 2.652 93 S HA 0.275 4.745 4.470 -0.000 0.000 0.270 93 S C 1.431 175.998 174.600 -0.054 0.000 1.243 93 S CA -0.645 57.494 58.200 -0.102 0.000 0.999 93 S CB 1.754 64.911 63.200 -0.071 0.000 0.973 93 S HN -0.056 nan 8.310 nan 0.000 0.544 94 K N 0.725 121.086 120.400 -0.065 0.000 2.044 94 K HA -0.184 4.136 4.320 -0.000 0.000 0.210 94 K C 2.193 178.754 176.600 -0.063 0.000 1.049 94 K CA 1.572 57.810 56.287 -0.082 0.000 0.927 94 K CB -0.933 31.525 32.500 -0.070 0.000 0.713 94 K HN 0.783 nan 8.250 nan 0.000 0.443 95 A N 0.214 123.017 122.820 -0.029 0.000 1.933 95 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 95 A C 2.048 179.628 177.584 -0.007 0.000 1.175 95 A CA 1.447 53.472 52.037 -0.020 0.000 0.628 95 A CB -0.855 18.143 19.000 -0.004 0.000 0.814 95 A HN 0.589 nan 8.150 nan 0.000 0.444 96 Y N 0.486 120.739 120.300 -0.077 0.000 2.114 96 Y HA -0.194 4.356 4.550 -0.000 0.000 0.284 96 Y C 2.024 177.902 175.900 -0.036 0.000 1.143 96 Y CA 1.827 59.894 58.100 -0.055 0.000 1.135 96 Y CB -0.331 38.080 38.460 -0.082 0.000 0.980 96 Y HN 0.263 nan 8.280 nan 0.000 0.499 97 I N 0.254 120.763 120.570 -0.102 0.000 2.208 97 I HA -0.367 3.803 4.170 -0.000 0.000 0.245 97 I C 2.273 178.318 176.117 -0.120 0.000 1.097 97 I CA 1.786 62.985 61.300 -0.169 0.000 1.363 97 I CB -0.372 37.438 38.000 -0.318 0.000 1.051 97 I HN 0.220 nan 8.210 nan 0.000 0.413 98 K N 0.039 120.359 120.400 -0.134 0.000 2.103 98 K HA -0.181 4.139 4.320 -0.000 0.000 0.204 98 K C 2.061 178.582 176.600 -0.132 0.000 1.052 98 K CA 1.085 57.307 56.287 -0.108 0.000 0.945 98 K CB -0.086 32.360 32.500 -0.090 0.000 0.722 98 K HN 0.097 nan 8.250 nan 0.000 0.443 99 E N 1.251 121.350 120.200 -0.168 0.000 2.107 99 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 99 E C 1.730 178.203 176.600 -0.212 0.000 0.982 99 E CA 1.161 57.459 56.400 -0.170 0.000 0.809 99 E CB -0.071 29.543 29.700 -0.143 0.000 0.756 99 E HN 0.267 nan 8.360 nan 0.000 0.459 100 A N 0.198 122.819 122.820 -0.332 0.000 1.902 100 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 100 A C 2.486 179.997 177.584 -0.121 0.000 1.181 100 A CA 1.591 53.472 52.037 -0.260 0.000 0.623 100 A CB -1.027 17.770 19.000 -0.339 0.000 0.818 100 A HN 0.249 nan 8.150 nan 0.000 0.443 101 V N 0.244 120.066 119.914 -0.153 0.000 2.490 101 V HA -0.259 3.861 4.120 -0.000 0.000 0.250 101 V C 2.319 178.287 176.094 -0.209 0.000 1.061 101 V CA 2.541 64.647 62.300 -0.323 0.000 1.064 101 V CB -0.603 30.781 31.823 -0.733 0.000 0.670 101 V HN 0.610 nan 8.190 nan 0.000 0.461 102 K N -0.355 119.951 120.400 -0.156 0.000 2.074 102 K HA -0.218 4.102 4.320 -0.000 0.000 0.209 102 K C 1.844 178.393 176.600 -0.084 0.000 1.048 102 K CA 1.913 58.135 56.287 -0.108 0.000 0.926 102 K CB -0.410 32.038 32.500 -0.087 0.000 0.713 102 K HN 0.525 nan 8.250 nan 0.000 0.444 103 D N 0.403 120.757 120.400 -0.077 0.000 2.097 103 D HA -0.103 4.537 4.640 -0.000 0.000 0.195 103 D C 2.032 178.300 176.300 -0.053 0.000 0.989 103 D CA 1.122 55.092 54.000 -0.051 0.000 0.827 103 D CB -0.242 40.540 40.800 -0.031 0.000 0.966 103 D HN 0.012 nan 8.370 nan 0.000 0.456 104 S N 0.364 116.025 115.700 -0.065 0.000 2.368 104 S HA -0.059 4.410 4.470 -0.000 0.000 0.225 104 S C 2.226 176.781 174.600 -0.074 0.000 1.030 104 S CA 0.464 58.626 58.200 -0.063 0.000 0.999 104 S CB -0.223 62.938 63.200 -0.066 0.000 0.844 104 S HN 0.225 nan 8.310 nan 0.000 0.459 105 L N 1.035 122.203 121.223 -0.092 0.000 2.083 105 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 105 L C 2.736 179.569 176.870 -0.062 0.000 1.083 105 L CA 1.314 56.103 54.840 -0.085 0.000 0.752 105 L CB -0.431 41.575 42.059 -0.089 0.000 0.899 105 L HN 0.268 nan 8.230 nan 0.000 0.433 106 R N 0.368 120.837 120.500 -0.053 0.000 2.066 106 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 106 R C 2.480 178.759 176.300 -0.035 0.000 1.131 106 R CA 1.354 57.431 56.100 -0.039 0.000 0.955 106 R CB -0.068 30.211 30.300 -0.034 0.000 0.851 106 R HN 0.263 nan 8.270 nan 0.000 0.432 107 R N 0.142 120.619 120.500 -0.038 0.000 2.081 107 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 107 R C 2.281 178.562 176.300 -0.031 0.000 1.131 107 R CA 1.338 57.416 56.100 -0.036 0.000 0.960 107 R CB -0.263 30.010 30.300 -0.044 0.000 0.856 107 R HN 0.270 nan 8.270 nan 0.000 0.436 108 L N 0.767 121.967 121.223 -0.039 0.000 2.478 108 L HA -0.043 4.297 4.340 -0.000 0.000 0.223 108 L C 0.345 177.192 176.870 -0.038 0.000 1.140 108 L CA 0.442 55.259 54.840 -0.039 0.000 0.842 108 L CB -0.184 41.838 42.059 -0.061 0.000 0.953 108 L HN 0.250 nan 8.230 nan 0.000 0.452 109 Q N 0.160 119.938 119.800 -0.036 0.000 2.451 109 Q HA -0.216 4.124 4.340 -0.000 0.000 0.305 109 Q C 0.165 176.138 176.000 -0.045 0.000 1.345 109 Q CA 0.848 56.633 55.803 -0.030 0.000 0.854 109 Q CB -1.803 26.927 28.738 -0.013 0.000 1.162 109 Q HN 0.439 nan 8.270 nan 0.000 0.440 110 T N -1.196 113.317 114.554 -0.069 0.000 2.865 110 T HA 0.402 4.751 4.350 -0.000 0.000 0.294 110 T C -0.374 174.279 174.700 -0.078 0.000 1.119 110 T CA -0.057 61.983 62.100 -0.099 0.000 1.007 110 T CB 1.389 70.142 68.868 -0.192 0.000 1.225 110 T HN 0.276 nan 8.240 nan 0.000 0.515 111 D N 0.021 120.391 120.400 -0.049 0.000 2.433 111 D HA 0.190 4.830 4.640 -0.000 0.000 0.211 111 D C -0.014 176.360 176.300 0.123 0.000 1.114 111 D CA 0.043 54.064 54.000 0.035 0.000 0.837 111 D CB -0.214 40.630 40.800 0.073 0.000 0.984 111 D HN 0.575 nan 8.370 nan 0.000 0.505 112 Y N -1.653 118.629 120.300 -0.030 0.000 2.597 112 Y HA 0.624 5.174 4.550 -0.000 0.000 0.340 112 Y C -1.438 174.446 175.900 -0.028 0.000 1.097 112 Y CA -1.776 56.303 58.100 -0.035 0.000 1.037 112 Y CB 1.051 39.499 38.460 -0.019 0.000 1.305 112 Y HN -0.311 nan 8.280 nan 0.000 0.463 113 I N 3.002 123.618 120.570 0.075 0.000 2.412 113 I HA 0.190 4.360 4.170 -0.000 0.000 0.296 113 I C 0.365 176.614 176.117 0.220 0.000 0.987 113 I CA -0.502 60.821 61.300 0.038 0.000 1.180 113 I CB 1.726 39.710 38.000 -0.026 0.000 1.340 113 I HN 0.916 nan 8.210 nan 0.000 0.455 114 D N 3.817 124.349 120.400 0.221 0.000 2.123 114 D HA -0.066 4.574 4.640 -0.000 0.000 0.200 114 D C 0.349 176.851 176.300 0.337 0.000 0.976 114 D CA 1.514 55.709 54.000 0.326 0.000 0.831 114 D CB 0.641 41.626 40.800 0.308 0.000 0.974 114 D HN 0.157 nan 8.370 nan 0.000 0.469 115 L N 0.494 121.888 121.223 0.285 0.000 2.441 115 L HA 0.259 4.599 4.340 -0.000 0.000 0.270 115 L C -1.713 175.351 176.870 0.324 0.000 0.973 115 L CA -0.840 54.185 54.840 0.308 0.000 0.842 115 L CB 1.816 44.051 42.059 0.293 0.000 1.239 115 L HN -0.195 nan 8.230 nan 0.000 0.406 116 Y N 3.981 124.391 120.300 0.184 0.000 2.331 116 Y HA 0.620 5.170 4.550 -0.000 0.000 0.338 116 Y C -0.776 175.213 175.900 0.148 0.000 0.976 116 Y CA -0.625 57.590 58.100 0.193 0.000 1.137 116 Y CB 1.244 39.872 38.460 0.280 0.000 1.172 116 Y HN 0.661 nan 8.280 nan 0.000 0.478 117 Q N 5.459 125.290 119.800 0.051 0.000 2.333 117 Q HA 0.408 4.748 4.340 -0.000 0.000 0.267 117 Q C -1.525 174.462 176.000 -0.021 0.000 1.012 117 Q CA -1.292 54.496 55.803 -0.024 0.000 0.824 117 Q CB 2.908 31.716 28.738 0.117 0.000 1.290 117 Q HN 0.674 nan 8.270 nan 0.000 0.449 118 L N 3.267 124.468 121.223 -0.037 0.000 2.313 118 L HA 0.224 4.564 4.340 -0.000 0.000 0.282 118 L C -0.828 176.118 176.870 0.127 0.000 1.092 118 L CA 0.403 55.292 54.840 0.082 0.000 0.831 118 L CB 0.163 42.245 42.059 0.038 0.000 1.159 118 L HN 0.593 nan 8.230 nan 0.000 0.442 119 H N 3.637 122.685 119.070 -0.037 0.000 2.533 119 H HA 0.430 4.986 4.556 -0.000 0.000 0.343 119 H C 0.808 176.134 175.328 -0.003 0.000 1.160 119 H CA -0.365 55.655 56.048 -0.048 0.000 1.218 119 H CB 1.668 31.395 29.762 -0.059 0.000 1.566 119 H HN 0.849 nan 8.280 nan 0.000 0.522 120 G N 1.841 110.674 108.800 0.055 0.000 2.148 120 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.254 120 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.254 120 G C 0.655 175.600 174.900 0.075 0.000 0.981 120 G CA 0.105 45.241 45.100 0.059 0.000 0.670 120 G HN 0.950 nan 8.290 nan 0.000 0.528 121 G N -0.092 108.729 108.800 0.036 0.000 2.432 121 G HA2 0.623 4.583 3.960 -0.000 0.000 0.239 121 G HA3 0.623 4.583 3.960 -0.000 0.000 0.239 121 G C 0.412 175.322 174.900 0.016 0.000 1.291 121 G CA 1.280 46.420 45.100 0.067 0.000 0.863 121 G HN 1.574 nan 8.290 nan 0.000 0.560 122 T N -0.631 113.963 114.554 0.067 0.000 2.901 122 T HA 0.438 4.788 4.350 -0.000 0.000 0.293 122 T C 1.452 176.182 174.700 0.050 0.000 1.084 122 T CA -0.313 61.786 62.100 -0.002 0.000 1.008 122 T CB 1.425 70.276 68.868 -0.029 0.000 1.170 122 T HN 0.824 nan 8.240 nan 0.000 0.509 123 I N -1.509 119.068 120.570 0.012 0.000 3.001 123 I HA 0.151 4.321 4.170 -0.000 0.000 0.268 123 I C 0.701 176.837 176.117 0.030 0.000 1.267 123 I CA 0.845 62.157 61.300 0.020 0.000 1.472 123 I CB -0.343 37.659 38.000 0.002 0.000 1.089 123 I HN 0.396 nan 8.210 nan 0.000 0.468 124 D N 1.291 121.717 120.400 0.044 0.000 2.340 124 D HA 0.048 4.688 4.640 -0.000 0.000 0.220 124 D C 0.323 176.678 176.300 0.092 0.000 1.039 124 D CA 0.371 54.404 54.000 0.056 0.000 0.866 124 D CB -0.073 40.757 40.800 0.050 0.000 0.913 124 D HN 0.422 nan 8.370 nan 0.000 0.523 125 D N 1.326 121.796 120.400 0.116 0.000 2.361 125 D HA 0.088 4.728 4.640 -0.000 0.000 0.239 125 D C -2.012 174.334 176.300 0.076 0.000 1.200 125 D CA -1.159 52.924 54.000 0.138 0.000 0.915 125 D CB 0.395 41.300 40.800 0.174 0.000 1.170 125 D HN 0.018 nan 8.370 nan 0.000 0.444 126 P HA 0.206 nan 4.420 nan 0.000 0.266 126 P C 0.676 177.993 177.300 0.027 0.000 1.586 126 P CA -0.010 63.102 63.100 0.019 0.000 1.088 126 P CB 0.260 31.955 31.700 -0.008 0.000 1.584 127 I N 1.395 121.968 120.570 0.006 0.000 2.233 127 I HA -0.162 4.008 4.170 -0.000 0.000 0.243 127 I C 1.733 177.839 176.117 -0.018 0.000 1.093 127 I CA 1.252 62.535 61.300 -0.029 0.000 1.380 127 I CB -0.252 37.650 38.000 -0.164 0.000 1.067 127 I HN 0.170 nan 8.210 nan 0.000 0.413 128 D N 0.797 121.183 120.400 -0.022 0.000 2.123 128 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 128 D C 2.133 178.439 176.300 0.010 0.000 0.992 128 D CA 1.101 55.099 54.000 -0.004 0.000 0.833 128 D CB -0.200 40.596 40.800 -0.007 0.000 0.954 128 D HN 0.262 nan 8.370 nan 0.000 0.455 129 E N 0.154 120.354 120.200 0.001 0.000 2.077 129 E HA -0.110 4.239 4.350 -0.000 0.000 0.193 129 E C 2.163 178.751 176.600 -0.021 0.000 0.989 129 E CA 0.932 57.323 56.400 -0.015 0.000 0.800 129 E CB -0.460 29.223 29.700 -0.027 0.000 0.746 129 E HN 0.286 nan 8.360 nan 0.000 0.452 130 T N 1.710 116.275 114.554 0.019 0.000 2.708 130 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 130 T C 2.164 176.920 174.700 0.092 0.000 1.037 130 T CA 1.011 63.130 62.100 0.031 0.000 1.146 130 T CB -0.241 68.748 68.868 0.202 0.000 0.865 130 T HN 0.105 nan 8.240 nan 0.000 0.435 131 I N 0.947 121.633 120.570 0.193 0.000 2.226 131 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 131 I C 2.655 178.815 176.117 0.072 0.000 1.100 131 I CA 1.426 62.856 61.300 0.216 0.000 1.374 131 I CB -0.412 37.704 38.000 0.192 0.000 1.057 131 I HN 0.330 nan 8.210 nan 0.000 0.413 132 E N 0.884 121.102 120.200 0.030 0.000 2.077 132 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 132 E C 2.363 178.935 176.600 -0.047 0.000 0.989 132 E CA 1.291 57.691 56.400 -0.001 0.000 0.800 132 E CB -0.201 29.495 29.700 -0.006 0.000 0.746 132 E HN 0.531 nan 8.360 nan 0.000 0.452 133 A N 0.888 123.641 122.820 -0.111 0.000 1.883 133 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 133 A C 1.906 179.368 177.584 -0.203 0.000 1.186 133 A CA 1.345 53.268 52.037 -0.191 0.000 0.624 133 A CB -0.808 18.003 19.000 -0.315 0.000 0.822 133 A HN 0.170 nan 8.150 nan 0.000 0.444 134 F N 0.386 120.206 119.950 -0.217 0.000 2.134 134 F HA -0.113 4.414 4.527 -0.000 0.000 0.299 134 F C 2.555 178.157 175.800 -0.329 0.000 1.097 134 F CA 1.528 59.285 58.000 -0.405 0.000 1.264 134 F CB -0.319 38.006 39.000 -1.124 0.000 1.001 134 F HN 0.208 nan 8.300 nan 0.000 0.479 135 E N 0.368 120.529 120.200 -0.065 0.000 2.106 135 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 135 E C 2.083 178.707 176.600 0.040 0.000 0.984 135 E CA 1.130 57.557 56.400 0.045 0.000 0.806 135 E CB -0.378 29.369 29.700 0.079 0.000 0.750 135 E HN 0.558 nan 8.360 nan 0.000 0.458 136 E N 0.674 120.878 120.200 0.008 0.000 2.047 136 E HA -0.109 4.241 4.350 -0.000 0.000 0.191 136 E C 2.355 178.959 176.600 0.006 0.000 0.987 136 E CA 0.606 57.007 56.400 0.002 0.000 0.799 136 E CB -0.123 29.566 29.700 -0.018 0.000 0.752 136 E HN 0.165 nan 8.360 nan 0.000 0.449 137 L N 1.098 122.328 121.223 0.012 0.000 2.079 137 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 137 L C 2.650 179.545 176.870 0.041 0.000 1.081 137 L CA 1.288 56.143 54.840 0.024 0.000 0.752 137 L CB -0.366 41.730 42.059 0.062 0.000 0.896 137 L HN 0.077 nan 8.230 nan 0.000 0.433 138 K N -0.148 120.296 120.400 0.073 0.000 2.025 138 K HA -0.187 4.133 4.320 -0.000 0.000 0.207 138 K C 2.156 178.762 176.600 0.010 0.000 1.049 138 K CA 1.220 57.541 56.287 0.057 0.000 0.933 138 K CB 0.001 32.581 32.500 0.133 0.000 0.714 138 K HN 0.316 nan 8.250 nan 0.000 0.438 139 Q N 0.339 120.151 119.800 0.021 0.000 2.124 139 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 139 Q C 1.544 177.538 176.000 -0.010 0.000 0.977 139 Q CA 1.650 57.457 55.803 0.005 0.000 0.850 139 Q CB 0.063 28.810 28.738 0.014 0.000 0.901 139 Q HN 0.464 nan 8.270 nan 0.000 0.429 140 E N -0.979 119.216 120.200 -0.008 0.000 2.427 140 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 140 E C 0.947 177.533 176.600 -0.023 0.000 1.028 140 E CA 0.384 56.775 56.400 -0.015 0.000 0.864 140 E CB 0.196 29.888 29.700 -0.014 0.000 0.813 140 E HN 0.520 nan 8.360 nan 0.000 0.514 141 G N 0.567 109.349 108.800 -0.030 0.000 2.159 141 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 141 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 141 G C 1.048 175.941 174.900 -0.011 0.000 0.977 141 G CA 0.397 45.467 45.100 -0.049 0.000 0.652 141 G HN 0.236 nan 8.290 nan 0.000 0.531 142 V N 0.769 120.684 119.914 0.002 0.000 2.515 142 V HA 0.119 4.239 4.120 -0.000 0.000 0.250 142 V C 1.650 177.765 176.094 0.035 0.000 1.058 142 V CA 2.104 64.409 62.300 0.008 0.000 1.064 142 V CB -0.439 31.362 31.823 -0.037 0.000 0.675 142 V HN 0.829 nan 8.190 nan 0.000 0.461 143 I N -3.468 117.127 120.570 0.042 0.000 2.785 143 I HA 0.516 4.686 4.170 -0.000 0.000 0.302 143 I C 0.913 177.048 176.117 0.030 0.000 1.069 143 I CA -0.885 60.471 61.300 0.093 0.000 1.045 143 I CB 2.194 40.296 38.000 0.170 0.000 1.236 143 I HN -0.244 nan 8.210 nan 0.000 0.429 144 R N 2.023 122.534 120.500 0.019 0.000 2.105 144 R HA 0.272 4.612 4.340 -0.000 0.000 0.214 144 R C -0.592 175.301 176.300 -0.677 0.000 1.091 144 R CA 0.906 56.821 56.100 -0.309 0.000 1.007 144 R CB 0.174 30.369 30.300 -0.175 0.000 0.912 144 R HN 0.620 nan 8.270 nan 0.000 0.450 145 Y N -1.598 118.811 120.300 0.182 0.000 2.655 145 Y HA 0.311 4.861 4.550 -0.000 0.000 0.336 145 Y C -0.870 175.172 175.900 0.236 0.000 1.154 145 Y CA -1.659 56.532 58.100 0.152 0.000 1.055 145 Y CB 1.364 39.848 38.460 0.040 0.000 1.295 145 Y HN -0.080 nan 8.280 nan 0.000 0.465 146 Y N -1.223 119.163 120.300 0.142 0.000 2.609 146 Y HA 1.028 5.578 4.550 -0.000 0.000 0.342 146 Y C -0.387 175.407 175.900 -0.177 0.000 1.058 146 Y CA -1.568 56.470 58.100 -0.104 0.000 1.055 146 Y CB 1.715 39.907 38.460 -0.447 0.000 1.292 146 Y HN 0.753 nan 8.280 nan 0.000 0.476 147 G N 0.591 109.278 108.800 -0.188 0.000 2.663 147 G HA2 0.618 4.578 3.960 -0.000 0.000 0.299 147 G HA3 0.618 4.578 3.960 -0.000 0.000 0.299 147 G C -1.837 172.907 174.900 -0.260 0.000 1.372 147 G CA -0.726 44.241 45.100 -0.222 0.000 0.781 147 G HN 1.197 nan 8.290 nan 0.000 0.491 148 I N -2.504 117.925 120.570 -0.235 0.000 3.002 148 I HA 0.853 5.023 4.170 -0.000 0.000 0.310 148 I C -0.653 175.348 176.117 -0.193 0.000 1.087 148 I CA -1.039 60.107 61.300 -0.256 0.000 1.017 148 I CB 2.494 40.258 38.000 -0.392 0.000 1.226 148 I HN 0.478 nan 8.210 nan 0.000 0.443 149 S N 2.498 118.054 115.700 -0.240 0.000 2.498 149 S HA 0.675 5.145 4.470 -0.000 0.000 0.324 149 S C -0.788 173.626 174.600 -0.310 0.000 1.071 149 S CA -0.219 57.781 58.200 -0.334 0.000 1.113 149 S CB 0.469 63.236 63.200 -0.721 0.000 0.976 149 S HN 0.791 nan 8.310 nan 0.000 0.462 150 S N 3.712 119.269 115.700 -0.239 0.000 2.542 150 S HA 0.449 4.919 4.470 -0.000 0.000 0.276 150 S C -0.252 174.209 174.600 -0.233 0.000 1.148 150 S CA -0.756 57.301 58.200 -0.238 0.000 0.886 150 S CB 0.872 63.934 63.200 -0.231 0.000 1.109 150 S HN 0.852 nan 8.310 nan 0.000 0.458 151 I N 0.969 121.363 120.570 -0.294 0.000 3.856 151 I HA 0.553 4.723 4.170 -0.000 0.000 0.330 151 I C 0.074 175.727 176.117 -0.773 0.000 1.546 151 I CA -0.557 60.461 61.300 -0.470 0.000 1.132 151 I CB 0.165 37.978 38.000 -0.313 0.000 1.157 151 I HN 0.221 nan 8.210 nan 0.000 0.440 152 R N 1.975 122.170 120.500 -0.508 0.000 2.215 152 R HA 0.362 4.702 4.340 -0.000 0.000 0.336 152 R C -1.882 174.137 176.300 -0.470 0.000 0.996 152 R CA -1.623 54.215 56.100 -0.437 0.000 0.847 152 R CB 0.996 31.096 30.300 -0.334 0.000 1.127 152 R HN -0.000 nan 8.270 nan 0.000 0.465 153 P HA -0.198 nan 4.420 nan 0.000 0.218 153 P C 0.607 177.625 177.300 -0.470 0.000 1.148 153 P CA 1.240 63.832 63.100 -0.847 0.000 0.822 153 P CB 0.224 31.173 31.700 -1.253 0.000 0.784 154 N N -0.598 117.949 118.700 -0.255 0.000 2.142 154 N HA -0.111 4.629 4.740 -0.000 0.000 0.186 154 N C 1.456 176.905 175.510 -0.102 0.000 1.023 154 N CA 1.386 54.357 53.050 -0.133 0.000 0.852 154 N CB -1.669 36.788 38.487 -0.050 0.000 0.998 154 N HN 0.014 nan 8.380 nan 0.000 0.424 155 V N 1.350 121.204 119.914 -0.100 0.000 2.295 155 V HA -0.160 3.960 4.120 -0.000 0.000 0.246 155 V C 2.475 178.602 176.094 0.055 0.000 1.049 155 V CA 1.399 63.706 62.300 0.011 0.000 1.024 155 V CB -0.581 31.232 31.823 -0.018 0.000 0.648 155 V HN 0.250 nan 8.190 nan 0.000 0.447 156 I N -0.363 120.146 120.570 -0.102 0.000 2.163 156 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 156 I C 2.586 178.658 176.117 -0.076 0.000 1.085 156 I CA 1.826 63.064 61.300 -0.102 0.000 1.347 156 I CB -0.438 37.425 38.000 -0.227 0.000 1.044 156 I HN 0.275 nan 8.210 nan 0.000 0.408 157 K N 0.217 120.545 120.400 -0.120 0.000 2.097 157 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 157 K C 2.100 178.657 176.600 -0.072 0.000 1.049 157 K CA 1.113 57.351 56.287 -0.081 0.000 0.933 157 K CB -0.092 32.379 32.500 -0.048 0.000 0.717 157 K HN 0.231 nan 8.250 nan 0.000 0.442 158 E N 0.232 120.390 120.200 -0.070 0.000 2.051 158 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 158 E C 2.009 178.491 176.600 -0.196 0.000 0.991 158 E CA 1.476 57.794 56.400 -0.137 0.000 0.799 158 E CB -0.313 29.272 29.700 -0.192 0.000 0.748 158 E HN 0.410 nan 8.360 nan 0.000 0.449 159 Y N 0.670 120.937 120.300 -0.056 0.000 2.314 159 Y HA -0.038 4.511 4.550 -0.000 0.000 0.293 159 Y C 2.389 178.240 175.900 -0.081 0.000 1.129 159 Y CA 0.557 58.635 58.100 -0.036 0.000 1.201 159 Y CB -0.215 38.226 38.460 -0.032 0.000 0.999 159 Y HN -0.034 nan 8.280 nan 0.000 0.541 160 L N -0.374 120.819 121.223 -0.050 0.000 2.093 160 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 160 L C 2.356 179.110 176.870 -0.193 0.000 1.085 160 L CA 1.321 56.000 54.840 -0.268 0.000 0.755 160 L CB -0.369 41.326 42.059 -0.605 0.000 0.904 160 L HN 0.114 nan 8.230 nan 0.000 0.435 161 K N 0.103 120.443 120.400 -0.101 0.000 2.116 161 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 161 K C 2.000 178.618 176.600 0.029 0.000 1.052 161 K CA 1.078 57.376 56.287 0.017 0.000 0.952 161 K CB 0.118 32.622 32.500 0.006 0.000 0.729 161 K HN 0.316 nan 8.250 nan 0.000 0.446 162 R N 0.169 120.662 120.500 -0.013 0.000 2.404 162 R HA 0.071 4.411 4.340 -0.000 0.000 0.237 162 R C 0.805 177.135 176.300 0.051 0.000 0.907 162 R CA -0.023 56.073 56.100 -0.006 0.000 1.063 162 R CB 0.864 31.114 30.300 -0.083 0.000 1.134 162 R HN 0.064 nan 8.270 nan 0.000 0.529 163 S N -0.868 114.890 115.700 0.097 0.000 2.740 163 S HA 0.345 4.815 4.470 -0.000 0.000 0.300 163 S C -0.288 174.398 174.600 0.144 0.000 1.147 163 S CA -0.987 57.340 58.200 0.211 0.000 0.871 163 S CB 1.504 64.945 63.200 0.401 0.000 1.173 163 S HN -0.047 nan 8.310 nan 0.000 0.510 164 N N 1.395 120.181 118.700 0.144 0.000 2.453 164 N HA 0.270 5.010 4.740 -0.000 0.000 0.270 164 N C 0.160 175.384 175.510 -0.477 0.000 1.195 164 N CA -0.233 52.774 53.050 -0.073 0.000 0.902 164 N CB -0.186 38.327 38.487 0.044 0.000 1.186 164 N HN 0.765 nan 8.380 nan 0.000 0.510 165 I N -1.823 118.469 120.570 -0.463 0.000 2.948 165 I HA -0.039 4.131 4.170 -0.000 0.000 0.290 165 I C 1.477 177.400 176.117 -0.323 0.000 1.226 165 I CA -0.225 60.739 61.300 -0.560 0.000 1.413 165 I CB 0.670 38.502 38.000 -0.280 0.000 1.352 165 I HN -0.162 nan 8.210 nan 0.000 0.597 166 V N 0.981 120.717 119.914 -0.297 0.000 3.645 166 V HA 0.316 4.436 4.120 -0.000 0.000 0.275 166 V C 0.577 176.565 176.094 -0.177 0.000 1.356 166 V CA 0.719 62.891 62.300 -0.213 0.000 1.051 166 V CB -0.763 30.909 31.823 -0.252 0.000 0.828 166 V HN 0.985 nan 8.190 nan 0.000 0.441 167 S N -0.132 115.469 115.700 -0.164 0.000 2.537 167 S HA 0.810 5.280 4.470 -0.000 0.000 0.270 167 S C -1.220 173.308 174.600 -0.120 0.000 1.142 167 S CA -0.668 57.454 58.200 -0.130 0.000 0.870 167 S CB 2.090 65.227 63.200 -0.105 0.000 1.112 167 S HN 0.248 nan 8.310 nan 0.000 0.466 168 I N 2.422 122.933 120.570 -0.098 0.000 2.439 168 I HA 0.376 4.546 4.170 -0.000 0.000 0.285 168 I C -0.374 175.705 176.117 -0.063 0.000 1.021 168 I CA -0.618 60.627 61.300 -0.092 0.000 1.091 168 I CB 1.971 39.926 38.000 -0.074 0.000 1.242 168 I HN 0.733 nan 8.210 nan 0.000 0.439 169 M N 7.770 127.327 119.600 -0.072 0.000 2.162 169 M HA 0.536 5.016 4.480 -0.000 0.000 0.356 169 M C -1.274 175.001 176.300 -0.043 0.000 1.303 169 M CA 0.471 55.745 55.300 -0.043 0.000 1.116 169 M CB 0.567 33.136 32.600 -0.052 0.000 1.632 169 M HN 0.597 nan 8.290 nan 0.000 0.469 170 M N 3.768 123.388 119.600 0.034 0.000 2.446 170 M HA 0.298 4.778 4.480 -0.000 0.000 0.294 170 M C -0.915 175.486 176.300 0.169 0.000 1.158 170 M CA -0.710 54.643 55.300 0.089 0.000 0.899 170 M CB 2.453 35.144 32.600 0.151 0.000 1.687 170 M HN 0.645 nan 8.290 nan 0.000 0.455 171 Q N 2.313 122.227 119.800 0.190 0.000 2.289 171 Q HA 0.159 4.499 4.340 -0.000 0.000 0.273 171 Q C -2.071 174.166 176.000 0.394 0.000 1.029 171 Q CA 0.501 56.475 55.803 0.285 0.000 0.896 171 Q CB 0.640 29.552 28.738 0.291 0.000 1.182 171 Q HN 0.576 nan 8.270 nan 0.000 0.385 172 Y N 2.923 123.352 120.300 0.215 0.000 2.436 172 Y HA 0.438 4.988 4.550 -0.000 0.000 0.327 172 Y C -1.478 174.539 175.900 0.196 0.000 1.138 172 Y CA -0.352 57.871 58.100 0.205 0.000 1.042 172 Y CB 1.414 40.009 38.460 0.224 0.000 1.302 172 Y HN 0.802 nan 8.280 nan 0.000 0.439 173 S N 4.238 119.874 115.700 -0.105 0.000 2.661 173 S HA 0.468 4.938 4.470 -0.000 0.000 0.268 173 S C 0.463 174.957 174.600 -0.177 0.000 1.162 173 S CA -0.623 57.451 58.200 -0.210 0.000 0.817 173 S CB 0.657 63.821 63.200 -0.060 0.000 1.141 173 S HN 0.567 nan 8.310 nan 0.000 0.477 174 I N 0.713 121.162 120.570 -0.202 0.000 2.248 174 I HA -0.194 3.976 4.170 -0.000 0.000 0.248 174 I C 1.799 177.842 176.117 -0.124 0.000 1.107 174 I CA 1.595 62.705 61.300 -0.317 0.000 1.373 174 I CB -0.468 37.294 38.000 -0.395 0.000 1.055 174 I HN 0.514 nan 8.210 nan 0.000 0.418 175 L N -0.599 120.578 121.223 -0.078 0.000 2.509 175 L HA 0.039 4.379 4.340 -0.000 0.000 0.222 175 L C 0.333 177.406 176.870 0.338 0.000 1.123 175 L CA 0.344 55.213 54.840 0.048 0.000 0.856 175 L CB -0.135 41.806 42.059 -0.198 0.000 0.985 175 L HN 0.158 nan 8.230 nan 0.000 0.456 176 D N 0.056 120.618 120.400 0.271 0.000 2.378 176 D HA 0.174 4.814 4.640 -0.000 0.000 0.265 176 D C 0.538 176.998 176.300 0.267 0.000 1.229 176 D CA -0.279 53.886 54.000 0.276 0.000 0.914 176 D CB 0.745 41.737 40.800 0.319 0.000 1.140 176 D HN -0.070 nan 8.370 nan 0.000 0.516 177 R N 1.657 122.269 120.500 0.187 0.000 2.388 177 R HA 0.236 4.576 4.340 -0.000 0.000 0.247 177 R C 1.760 178.035 176.300 -0.043 0.000 0.931 177 R CA -0.107 56.111 56.100 0.196 0.000 1.082 177 R CB 0.591 30.987 30.300 0.160 0.000 1.135 177 R HN 0.195 nan 8.270 nan 0.000 0.525 178 R N 0.643 121.055 120.500 -0.147 0.000 2.117 178 R HA -0.127 4.213 4.340 -0.000 0.000 0.243 178 R C -0.893 175.181 176.300 -0.377 0.000 1.143 178 R CA 1.369 57.189 56.100 -0.466 0.000 0.968 178 R CB -0.988 28.707 30.300 -1.008 0.000 0.863 178 R HN 0.156 nan 8.270 nan 0.000 0.444 179 P HA -0.149 nan 4.420 nan 0.000 0.219 179 P C 0.445 177.321 177.300 -0.706 0.000 1.146 179 P CA 1.193 64.216 63.100 -0.129 0.000 0.808 179 P CB 0.039 31.634 31.700 -0.174 0.000 0.779 180 E N -0.241 119.328 120.200 -1.051 0.000 2.153 180 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 180 E C 1.997 178.152 176.600 -0.741 0.000 0.988 180 E CA 0.761 56.338 56.400 -1.371 0.000 0.811 180 E CB -0.354 28.933 29.700 -0.689 0.000 0.746 180 E HN 0.433 nan 8.360 nan 0.000 0.466 181 E N 0.003 119.850 120.200 -0.588 0.000 2.171 181 E HA -0.214 4.136 4.350 -0.000 0.000 0.197 181 E C 1.035 177.133 176.600 -0.837 0.000 0.997 181 E CA 1.354 57.313 56.400 -0.734 0.000 0.810 181 E CB -0.034 29.107 29.700 -0.932 0.000 0.738 181 E HN 0.381 nan 8.360 nan 0.000 0.467 182 W N -1.151 120.095 121.300 -0.090 0.000 3.211 182 W HA 0.175 4.835 4.660 0.000 0.000 0.292 182 W C 1.444 178.074 176.519 0.186 0.000 1.268 182 W CA -0.876 56.504 57.345 0.058 0.000 1.702 182 W CB 0.097 29.614 29.460 0.095 0.000 1.092 182 W HN 0.034 nan 8.180 nan 0.000 0.643 183 F N 1.491 121.465 119.950 0.041 0.000 2.126 183 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 183 F C -0.375 175.446 175.800 0.035 0.000 1.096 183 F CA 0.335 58.345 58.000 0.016 0.000 1.255 183 F CB -2.464 36.509 39.000 -0.044 0.000 0.997 183 F HN -0.153 nan 8.300 nan 0.000 0.479 184 P HA -0.151 nan 4.420 nan 0.000 0.216 184 P C 2.138 179.525 177.300 0.145 0.000 1.153 184 P CA 1.014 64.189 63.100 0.126 0.000 0.848 184 P CB -0.070 31.667 31.700 0.062 0.000 0.787 185 L N -0.797 120.540 121.223 0.190 0.000 2.046 185 L HA -0.126 4.213 4.340 -0.000 0.000 0.208 185 L C 2.164 179.219 176.870 0.308 0.000 1.077 185 L CA 1.761 56.758 54.840 0.262 0.000 0.747 185 L CB -1.096 41.152 42.059 0.313 0.000 0.896 185 L HN -0.142 nan 8.230 nan 0.000 0.432 186 I N -0.783 119.935 120.570 0.246 0.000 2.179 186 I HA -0.334 3.836 4.170 -0.000 0.000 0.242 186 I C 2.526 178.722 176.117 0.131 0.000 1.088 186 I CA 1.511 62.912 61.300 0.168 0.000 1.357 186 I CB -0.386 37.696 38.000 0.137 0.000 1.051 186 I HN 0.398 nan 8.210 nan 0.000 0.409 187 Q N 0.056 119.913 119.800 0.094 0.000 2.119 187 Q HA -0.220 4.120 4.340 -0.000 0.000 0.201 187 Q C 2.188 178.214 176.000 0.044 0.000 0.972 187 Q CA 1.072 56.897 55.803 0.038 0.000 0.847 187 Q CB -0.161 28.590 28.738 0.020 0.000 0.903 187 Q HN 0.390 nan 8.270 nan 0.000 0.433 188 E N 0.484 120.725 120.200 0.067 0.000 2.204 188 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 188 E C 0.876 177.427 176.600 -0.081 0.000 0.990 188 E CA 1.087 57.483 56.400 -0.006 0.000 0.821 188 E CB 0.107 29.798 29.700 -0.015 0.000 0.750 188 E HN 0.498 nan 8.360 nan 0.000 0.477 189 H N -1.401 117.678 119.070 0.015 0.000 2.539 189 H HA 0.180 4.736 4.556 0.000 0.000 0.267 189 H C 1.074 176.392 175.328 -0.017 0.000 0.982 189 H CA 0.723 56.774 56.048 0.006 0.000 1.146 189 H CB 0.480 30.252 29.762 0.016 0.000 1.382 189 H HN 0.305 nan 8.280 nan 0.000 0.577 190 G N 0.381 109.213 108.800 0.053 0.000 2.160 190 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.251 190 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.251 190 G C -0.082 174.803 174.900 -0.025 0.000 1.008 190 G CA 0.428 45.527 45.100 -0.002 0.000 0.724 190 G HN 0.261 nan 8.290 nan 0.000 0.514 191 V N 0.242 120.152 119.914 -0.008 0.000 2.713 191 V HA 0.756 4.876 4.120 -0.000 0.000 0.307 191 V C 0.678 176.719 176.094 -0.088 0.000 1.052 191 V CA -0.205 62.062 62.300 -0.055 0.000 0.967 191 V CB 1.912 33.715 31.823 -0.034 0.000 1.019 191 V HN 0.345 nan 8.190 nan 0.000 0.459 192 S N 1.579 117.203 115.700 -0.126 0.000 2.638 192 S HA 0.676 5.146 4.470 -0.000 0.000 0.298 192 S C -0.544 173.967 174.600 -0.149 0.000 1.111 192 S CA -0.531 57.577 58.200 -0.154 0.000 1.027 192 S CB 1.977 65.074 63.200 -0.171 0.000 1.064 192 S HN 0.438 nan 8.310 nan 0.000 0.525 193 V N 2.245 122.049 119.914 -0.184 0.000 2.481 193 V HA 0.415 4.535 4.120 -0.000 0.000 0.286 193 V C -0.406 175.625 176.094 -0.104 0.000 1.042 193 V CA -0.534 61.681 62.300 -0.142 0.000 0.928 193 V CB 1.610 33.304 31.823 -0.216 0.000 0.986 193 V HN 0.647 nan 8.190 nan 0.000 0.462 194 V N 5.565 125.447 119.914 -0.054 0.000 2.398 194 V HA 0.383 4.503 4.120 -0.000 0.000 0.286 194 V C -0.028 176.099 176.094 0.056 0.000 1.026 194 V CA -0.574 61.714 62.300 -0.019 0.000 0.868 194 V CB 1.765 33.584 31.823 -0.007 0.000 0.982 194 V HN 0.599 nan 8.190 nan 0.000 0.443 195 V N 6.725 126.698 119.914 0.098 0.000 2.465 195 V HA 0.495 4.615 4.120 -0.000 0.000 0.279 195 V C 0.422 176.614 176.094 0.163 0.000 1.045 195 V CA -0.545 61.860 62.300 0.174 0.000 0.938 195 V CB 1.361 33.320 31.823 0.226 0.000 0.986 195 V HN 1.016 nan 8.190 nan 0.000 0.467 196 R N 3.022 123.630 120.500 0.180 0.000 2.787 196 R HA 0.752 5.092 4.340 -0.000 0.000 0.271 196 R C 0.611 177.099 176.300 0.314 0.000 0.993 196 R CA -0.138 56.090 56.100 0.212 0.000 0.993 196 R CB 1.298 31.657 30.300 0.099 0.000 1.155 196 R HN 0.972 nan 8.270 nan 0.000 0.486 197 G N 1.643 110.686 108.800 0.404 0.000 2.246 197 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.273 197 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.273 197 G C -1.114 173.876 174.900 0.151 0.000 1.055 197 G CA 0.128 45.406 45.100 0.297 0.000 0.851 197 G HN 0.676 nan 8.290 nan 0.000 0.500 198 P HA 0.023 nan 4.420 nan 0.000 0.223 198 P C 1.295 178.581 177.300 -0.024 0.000 1.151 198 P CA 1.068 64.189 63.100 0.035 0.000 0.787 198 P CB 0.206 31.929 31.700 0.039 0.000 0.788 199 V N -0.476 119.427 119.914 -0.018 0.000 3.444 199 V HA 0.384 4.504 4.120 -0.000 0.000 0.308 199 V C 1.172 177.190 176.094 -0.126 0.000 1.371 199 V CA 0.162 62.431 62.300 -0.052 0.000 1.141 199 V CB -1.355 30.485 31.823 0.027 0.000 1.037 199 V HN 0.187 nan 8.190 nan 0.000 0.433 200 A N 1.577 124.318 122.820 -0.133 0.000 2.687 200 A HA -0.269 4.051 4.320 -0.000 0.000 0.299 200 A C 1.135 178.563 177.584 -0.260 0.000 1.497 200 A CA 0.947 52.828 52.037 -0.260 0.000 0.751 200 A CB -1.395 17.233 19.000 -0.619 0.000 1.048 200 A HN 0.598 nan 8.150 nan 0.000 0.464 201 R N -3.199 117.191 120.500 -0.184 0.000 3.641 201 R HA -0.258 4.082 4.340 -0.000 0.000 0.286 201 R C 1.495 177.713 176.300 -0.136 0.000 1.153 201 R CA 1.655 57.638 56.100 -0.195 0.000 0.775 201 R CB -2.402 27.768 30.300 -0.216 0.000 1.215 201 R HN 2.559 nan 8.270 nan 0.000 0.474 202 G N -0.882 107.846 108.800 -0.119 0.000 2.194 202 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.236 202 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.236 202 G C 0.767 175.594 174.900 -0.122 0.000 0.987 202 G CA 0.233 45.278 45.100 -0.092 0.000 0.635 202 G HN 0.303 nan 8.290 nan 0.000 0.520 203 L N -0.116 120.984 121.223 -0.205 0.000 2.376 203 L HA 0.279 4.619 4.340 -0.000 0.000 0.219 203 L C 1.697 178.435 176.870 -0.220 0.000 1.133 203 L CA 0.730 55.424 54.840 -0.243 0.000 0.816 203 L CB -0.035 41.776 42.059 -0.412 0.000 0.933 203 L HN 0.257 nan 8.230 nan 0.000 0.449 204 L N -0.210 120.900 121.223 -0.188 0.000 3.084 204 L HA 0.200 4.540 4.340 -0.000 0.000 0.238 204 L C 0.521 177.363 176.870 -0.048 0.000 1.327 204 L CA -0.288 54.470 54.840 -0.137 0.000 1.094 204 L CB -0.119 41.850 42.059 -0.150 0.000 1.477 204 L HN 0.188 nan 8.230 nan 0.000 0.514 205 S N -2.056 113.616 115.700 -0.046 0.000 3.132 205 S HA 0.477 4.947 4.470 -0.000 0.000 0.322 205 S C 0.885 175.464 174.600 -0.036 0.000 1.124 205 S CA -0.905 57.288 58.200 -0.012 0.000 0.906 205 S CB 1.373 64.560 63.200 -0.021 0.000 1.349 205 S HN 0.090 nan 8.310 nan 0.000 0.686 206 R N 0.336 120.810 120.500 -0.043 0.000 2.275 206 R HA 0.229 4.569 4.340 -0.000 0.000 0.199 206 R C 0.240 176.518 176.300 -0.036 0.000 0.989 206 R CA 0.145 56.221 56.100 -0.041 0.000 1.016 206 R CB -0.315 29.956 30.300 -0.047 0.000 0.918 206 R HN 0.525 nan 8.270 nan 0.000 0.473 207 R N 1.880 122.356 120.500 -0.039 0.000 2.734 207 R HA 0.073 4.413 4.340 -0.000 0.000 0.266 207 R C -2.013 174.274 176.300 -0.022 0.000 1.044 207 R CA -1.147 54.935 56.100 -0.029 0.000 1.128 207 R CB -0.194 30.087 30.300 -0.032 0.000 1.010 207 R HN 0.010 nan 8.270 nan 0.000 0.461 208 P HA -0.027 nan 4.420 nan 0.000 0.269 208 P C -0.540 176.775 177.300 0.025 0.000 1.209 208 P CA 0.115 63.223 63.100 0.013 0.000 0.776 208 P CB 0.545 32.258 31.700 0.021 0.000 0.876 209 L N 4.782 126.037 121.223 0.053 0.000 2.433 209 L HA 0.164 4.504 4.340 -0.000 0.000 0.275 209 L C -1.740 175.238 176.870 0.181 0.000 1.128 209 L CA -1.737 53.166 54.840 0.106 0.000 0.875 209 L CB -0.446 41.675 42.059 0.103 0.000 1.171 209 L HN 0.220 nan 8.230 nan 0.000 0.463 210 P HA 0.037 nan 4.420 nan 0.000 0.267 210 P C -0.427 176.886 177.300 0.021 0.000 1.205 210 P CA -0.137 63.001 63.100 0.064 0.000 0.765 210 P CB 0.452 32.178 31.700 0.043 0.000 0.828 211 E N 1.467 121.593 120.200 -0.124 0.000 2.414 211 E HA 0.228 4.578 4.350 -0.000 0.000 0.263 211 E C 1.310 177.640 176.600 -0.451 0.000 1.000 211 E CA 0.873 56.988 56.400 -0.474 0.000 0.914 211 E CB -0.030 29.455 29.700 -0.358 0.000 0.948 211 E HN 0.761 nan 8.360 nan 0.000 0.444 212 G N 3.157 111.496 108.800 -0.769 0.000 2.234 212 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 212 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 212 G C 0.043 174.930 174.900 -0.022 0.000 0.987 212 G CA 0.344 45.269 45.100 -0.293 0.000 0.625 212 G HN 0.566 nan 8.290 nan 0.000 0.532 213 E N 0.467 120.699 120.200 0.054 0.000 2.277 213 E HA 0.544 4.894 4.350 -0.000 0.000 0.274 213 E C 0.901 177.637 176.600 0.227 0.000 1.022 213 E CA -0.140 56.337 56.400 0.128 0.000 0.853 213 E CB 1.341 31.102 29.700 0.101 0.000 1.086 213 E HN 0.362 nan 8.360 nan 0.000 0.397 214 G N 0.845 109.758 108.800 0.189 0.000 2.828 214 G HA2 0.413 4.373 3.960 -0.000 0.000 0.244 214 G HA3 0.413 4.373 3.960 -0.000 0.000 0.244 214 G C -1.645 173.416 174.900 0.269 0.000 1.365 214 G CA -0.287 44.944 45.100 0.219 0.000 1.041 214 G HN 0.472 nan 8.290 nan 0.000 0.560 215 Y N -0.312 120.063 120.300 0.126 0.000 2.275 215 Y HA 0.395 4.945 4.550 -0.000 0.000 0.319 215 Y C 0.503 176.511 175.900 0.180 0.000 1.204 215 Y CA -0.826 57.340 58.100 0.109 0.000 1.136 215 Y CB 0.053 38.536 38.460 0.039 0.000 1.228 215 Y HN 0.746 nan 8.280 nan 0.000 0.413 216 L N 1.352 122.453 121.223 -0.204 0.000 6.223 216 L HA -0.498 3.842 4.340 -0.000 0.000 0.053 216 L C 0.920 177.804 176.870 0.024 0.000 2.244 216 L CA 1.572 56.345 54.840 -0.113 0.000 1.647 216 L CB -0.758 41.222 42.059 -0.132 0.000 2.769 216 L HN 0.822 nan 8.230 nan 0.000 1.016 217 N N -0.116 118.596 118.700 0.020 0.000 2.362 217 N HA 0.052 4.792 4.740 -0.000 0.000 0.204 217 N C -0.504 174.938 175.510 -0.113 0.000 1.166 217 N CA 0.362 53.377 53.050 -0.059 0.000 0.831 217 N CB -0.235 38.178 38.487 -0.123 0.000 1.008 217 N HN 0.498 nan 8.380 nan 0.000 0.472 218 Y N 1.024 121.355 120.300 0.050 0.000 2.313 218 Y HA 0.373 4.923 4.550 -0.000 0.000 0.332 218 Y C 1.047 176.985 175.900 0.064 0.000 1.071 218 Y CA -0.799 57.335 58.100 0.056 0.000 1.169 218 Y CB 1.070 39.578 38.460 0.080 0.000 1.192 218 Y HN -0.252 nan 8.280 nan 0.000 0.487 219 R N 1.249 121.864 120.500 0.193 0.000 2.577 219 R HA 0.052 4.392 4.340 -0.000 0.000 0.269 219 R C 0.756 177.168 176.300 0.186 0.000 1.084 219 R CA -0.574 55.629 56.100 0.171 0.000 1.163 219 R CB 0.429 30.801 30.300 0.121 0.000 1.100 219 R HN 0.813 nan 8.270 nan 0.000 0.547 220 Y N 1.726 122.077 120.300 0.084 0.000 2.069 220 Y HA -0.371 4.179 4.550 -0.000 0.000 0.278 220 Y C 1.410 177.341 175.900 0.052 0.000 1.175 220 Y CA 2.322 60.457 58.100 0.059 0.000 1.134 220 Y CB -0.106 38.377 38.460 0.039 0.000 0.965 220 Y HN 0.608 nan 8.280 nan 0.000 0.498 221 D N -0.054 120.360 120.400 0.022 0.000 2.144 221 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 221 D C 2.009 178.254 176.300 -0.091 0.000 0.984 221 D CA 1.722 55.685 54.000 -0.063 0.000 0.834 221 D CB -0.254 40.590 40.800 0.073 0.000 0.955 221 D HN 0.622 nan 8.370 nan 0.000 0.465 222 E N -0.038 120.164 120.200 0.003 0.000 2.152 222 E HA -0.050 4.300 4.350 -0.000 0.000 0.192 222 E C 2.289 178.921 176.600 0.053 0.000 0.983 222 E CA 0.260 56.708 56.400 0.080 0.000 0.818 222 E CB 0.029 29.842 29.700 0.189 0.000 0.758 222 E HN 0.272 nan 8.360 nan 0.000 0.467 223 L N 1.172 122.359 121.223 -0.059 0.000 2.056 223 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 223 L C 2.658 179.372 176.870 -0.260 0.000 1.078 223 L CA 1.188 55.894 54.840 -0.223 0.000 0.749 223 L CB -0.385 41.527 42.059 -0.245 0.000 0.901 223 L HN 0.056 nan 8.230 nan 0.000 0.433 224 K N 0.762 120.946 120.400 -0.360 0.000 2.026 224 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 224 K C 2.238 178.739 176.600 -0.165 0.000 1.048 224 K CA 1.639 57.740 56.287 -0.310 0.000 0.929 224 K CB -0.192 32.059 32.500 -0.415 0.000 0.713 224 K HN 0.127 nan 8.250 nan 0.000 0.439 225 L N 1.218 122.369 121.223 -0.120 0.000 2.046 225 L HA -0.156 4.183 4.340 -0.000 0.000 0.208 225 L C 2.292 179.130 176.870 -0.052 0.000 1.077 225 L CA 1.107 55.911 54.840 -0.061 0.000 0.747 225 L CB -0.351 41.692 42.059 -0.027 0.000 0.896 225 L HN 0.286 nan 8.230 nan 0.000 0.432 226 L N -0.541 120.647 121.223 -0.059 0.000 2.093 226 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 226 L C 2.641 179.455 176.870 -0.094 0.000 1.085 226 L CA 1.568 56.372 54.840 -0.060 0.000 0.755 226 L CB -0.581 41.440 42.059 -0.064 0.000 0.904 226 L HN 0.182 nan 8.230 nan 0.000 0.435 227 R N -0.344 120.081 120.500 -0.125 0.000 2.091 227 R HA -0.174 4.166 4.340 -0.000 0.000 0.238 227 R C 2.106 178.359 176.300 -0.079 0.000 1.136 227 R CA 1.938 57.969 56.100 -0.114 0.000 0.959 227 R CB -0.273 29.955 30.300 -0.121 0.000 0.856 227 R HN 0.554 nan 8.270 nan 0.000 0.437 228 E N -0.240 119.918 120.200 -0.069 0.000 2.152 228 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 228 E C 1.925 178.504 176.600 -0.035 0.000 0.983 228 E CA 1.402 57.774 56.400 -0.048 0.000 0.818 228 E CB 0.122 29.797 29.700 -0.042 0.000 0.758 228 E HN 0.325 nan 8.360 nan 0.000 0.467 229 S N 0.289 115.971 115.700 -0.031 0.000 2.478 229 S HA 0.059 4.529 4.470 -0.000 0.000 0.222 229 S C 1.019 175.614 174.600 -0.009 0.000 1.008 229 S CA -0.244 57.949 58.200 -0.012 0.000 0.928 229 S CB -0.189 63.011 63.200 0.001 0.000 0.781 229 S HN 0.015 nan 8.310 nan 0.000 0.518 230 L N 2.336 123.541 121.223 -0.029 0.000 2.483 230 L HA 0.252 4.592 4.340 -0.000 0.000 0.275 230 L C -2.173 174.674 176.870 -0.038 0.000 1.220 230 L CA -1.836 52.983 54.840 -0.034 0.000 0.833 230 L CB -0.284 41.737 42.059 -0.063 0.000 1.102 230 L HN 0.073 nan 8.230 nan 0.000 0.490 231 P HA -0.036 nan 4.420 nan 0.000 0.265 231 P C 0.189 177.460 177.300 -0.049 0.000 1.187 231 P CA 0.215 63.276 63.100 -0.065 0.000 0.766 231 P CB 0.428 32.084 31.700 -0.073 0.000 0.820 232 T N -3.061 111.465 114.554 -0.047 0.000 3.085 232 T HA 0.030 4.380 4.350 -0.000 0.000 0.264 232 T C 0.756 175.438 174.700 -0.030 0.000 1.019 232 T CA -0.165 61.913 62.100 -0.035 0.000 0.910 232 T CB -0.348 68.501 68.868 -0.032 0.000 1.059 232 T HN 0.342 nan 8.240 nan 0.000 0.542 233 D N 1.266 121.645 120.400 -0.034 0.000 2.355 233 D HA 0.000 4.640 4.640 -0.000 0.000 0.218 233 D C 0.676 176.965 176.300 -0.018 0.000 1.004 233 D CA -0.017 53.967 54.000 -0.027 0.000 0.880 233 D CB 0.116 40.897 40.800 -0.032 0.000 0.911 233 D HN 0.398 nan 8.370 nan 0.000 0.528 234 R N 0.385 120.876 120.500 -0.015 0.000 2.807 234 R HA 0.521 4.861 4.340 -0.000 0.000 0.276 234 R C -2.681 173.619 176.300 0.000 0.000 0.979 234 R CA -1.965 54.133 56.100 -0.004 0.000 0.928 234 R CB 1.412 31.711 30.300 -0.002 0.000 1.191 234 R HN -0.073 nan 8.270 nan 0.000 0.471 235 P HA -0.048 nan 4.420 nan 0.000 0.267 235 P C 0.457 177.776 177.300 0.030 0.000 1.200 235 P CA -0.304 62.812 63.100 0.027 0.000 0.772 235 P CB 0.548 32.282 31.700 0.057 0.000 0.855 236 L N 2.670 123.906 121.223 0.021 0.000 2.042 236 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 236 L C 2.318 179.205 176.870 0.029 0.000 1.076 236 L CA 1.919 56.761 54.840 0.002 0.000 0.749 236 L CB -1.351 40.694 42.059 -0.022 0.000 0.893 236 L HN 0.554 nan 8.230 nan 0.000 0.432 237 H N -0.500 118.546 119.070 -0.039 0.000 2.352 237 H HA -0.223 4.333 4.556 -0.000 0.000 0.299 237 H C 2.060 177.382 175.328 -0.011 0.000 1.097 237 H CA 2.037 58.068 56.048 -0.029 0.000 1.311 237 H CB 0.154 29.902 29.762 -0.023 0.000 1.377 237 H HN 0.642 nan 8.280 nan 0.000 0.504 238 E N 0.084 120.255 120.200 -0.048 0.000 2.072 238 E HA -0.136 4.214 4.350 -0.000 0.000 0.191 238 E C 2.507 179.071 176.600 -0.059 0.000 0.985 238 E CA 0.698 57.048 56.400 -0.083 0.000 0.801 238 E CB -0.017 29.690 29.700 0.012 0.000 0.750 238 E HN 0.348 nan 8.360 nan 0.000 0.452 239 L N 1.000 122.207 121.223 -0.026 0.000 2.042 239 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 239 L C 2.296 179.167 176.870 0.001 0.000 1.076 239 L CA 2.209 57.045 54.840 -0.006 0.000 0.749 239 L CB -0.663 41.385 42.059 -0.019 0.000 0.893 239 L HN 0.217 nan 8.230 nan 0.000 0.432 240 A N -0.736 122.054 122.820 -0.050 0.000 1.858 240 A HA -0.186 4.134 4.320 -0.000 0.000 0.216 240 A C 2.238 179.807 177.584 -0.026 0.000 1.190 240 A CA 2.071 54.076 52.037 -0.053 0.000 0.617 240 A CB -0.926 18.015 19.000 -0.098 0.000 0.827 240 A HN 0.471 nan 8.150 nan 0.000 0.443 241 L N -0.774 120.390 121.223 -0.099 0.000 2.056 241 L HA -0.207 4.133 4.340 -0.000 0.000 0.207 241 L C 2.843 179.711 176.870 -0.003 0.000 1.078 241 L CA 1.167 55.963 54.840 -0.073 0.000 0.749 241 L CB -0.501 41.465 42.059 -0.155 0.000 0.901 241 L HN 0.362 nan 8.230 nan 0.000 0.433 242 Q N -0.966 118.839 119.800 0.008 0.000 2.167 242 Q HA -0.221 4.119 4.340 -0.000 0.000 0.202 242 Q C 2.042 178.095 176.000 0.088 0.000 0.970 242 Q CA 1.482 57.307 55.803 0.037 0.000 0.855 242 Q CB -0.423 28.333 28.738 0.029 0.000 0.911 242 Q HN 0.523 nan 8.270 nan 0.000 0.438 243 Y N 0.655 120.960 120.300 0.008 0.000 2.145 243 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 243 Y C 2.418 178.427 175.900 0.182 0.000 1.145 243 Y CA 1.247 59.389 58.100 0.070 0.000 1.148 243 Y CB -0.451 38.022 38.460 0.020 0.000 0.981 243 Y HN 0.106 nan 8.280 nan 0.000 0.507 244 C N 0.291 119.641 119.300 0.083 0.000 2.413 244 C HA -0.208 4.252 4.460 -0.000 0.000 0.276 244 C C 2.777 177.890 174.990 0.204 0.000 1.236 244 C CA 1.368 60.431 59.018 0.075 0.000 1.735 244 C CB -1.542 26.219 27.740 0.034 0.000 2.031 244 C HN 0.585 nan 8.230 nan 0.000 0.474 245 L N 1.035 122.315 121.223 0.095 0.000 2.362 245 L HA -0.074 4.265 4.340 -0.000 0.000 0.219 245 L C 2.627 179.505 176.870 0.013 0.000 1.134 245 L CA 0.994 55.868 54.840 0.056 0.000 0.807 245 L CB -0.539 41.534 42.059 0.025 0.000 0.927 245 L HN 0.327 nan 8.230 nan 0.000 0.447 246 A N -1.295 121.499 122.820 -0.042 0.000 2.216 246 A HA -0.109 4.211 4.320 -0.000 0.000 0.214 246 A C 0.124 177.481 177.584 -0.378 0.000 1.160 246 A CA 0.599 52.509 52.037 -0.212 0.000 0.725 246 A CB -0.848 17.979 19.000 -0.289 0.000 0.784 246 A HN 0.399 nan 8.150 nan 0.000 0.472 247 H N -0.282 118.748 119.070 -0.067 0.000 2.519 247 H HA 0.313 4.869 4.556 -0.000 0.000 0.316 247 H C 0.089 175.346 175.328 -0.119 0.000 1.065 247 H CA -0.725 55.285 56.048 -0.064 0.000 1.264 247 H CB 1.122 30.877 29.762 -0.011 0.000 1.413 247 H HN 0.121 nan 8.280 nan 0.000 0.465 248 D N 2.381 122.756 120.400 -0.043 0.000 2.218 248 D HA -0.154 4.486 4.640 -0.000 0.000 0.204 248 D C 2.038 178.269 176.300 -0.115 0.000 0.976 248 D CA 0.571 54.530 54.000 -0.068 0.000 0.853 248 D CB 0.159 40.926 40.800 -0.054 0.000 0.939 248 D HN 0.363 nan 8.370 nan 0.000 0.481 249 V N 0.448 120.246 119.914 -0.193 0.000 2.759 249 V HA -0.105 4.015 4.120 -0.000 0.000 0.256 249 V C 0.703 176.614 176.094 -0.304 0.000 1.080 249 V CA 0.662 62.782 62.300 -0.299 0.000 1.101 249 V CB 0.086 31.597 31.823 -0.520 0.000 0.698 249 V HN -0.093 nan 8.190 nan 0.000 0.477 250 V N 1.153 120.913 119.914 -0.256 0.000 2.439 250 V HA 0.349 4.469 4.120 -0.000 0.000 0.271 250 V C 1.253 177.278 176.094 -0.115 0.000 1.040 250 V CA 0.636 62.839 62.300 -0.162 0.000 1.002 250 V CB 0.539 32.339 31.823 -0.039 0.000 1.000 250 V HN 0.425 nan 8.190 nan 0.000 0.477 251 A N 4.286 127.026 122.820 -0.133 0.000 1.943 251 A HA 0.274 4.594 4.320 -0.000 0.000 0.213 251 A C 1.104 178.610 177.584 -0.129 0.000 1.181 251 A CA 1.137 53.089 52.037 -0.142 0.000 0.653 251 A CB 0.309 19.192 19.000 -0.195 0.000 0.833 251 A HN 0.715 nan 8.150 nan 0.000 0.451 252 T N -1.384 113.098 114.554 -0.120 0.000 2.840 252 T HA 0.474 4.824 4.350 -0.000 0.000 0.317 252 T C -1.799 172.896 174.700 -0.009 0.000 1.401 252 T CA 0.183 62.230 62.100 -0.088 0.000 1.028 252 T CB 1.414 70.151 68.868 -0.218 0.000 1.317 252 T HN 0.916 nan 8.240 nan 0.000 0.495 253 V N 1.310 121.250 119.914 0.044 0.000 2.495 253 V HA 0.977 5.097 4.120 -0.000 0.000 0.298 253 V C -0.025 176.142 176.094 0.121 0.000 1.031 253 V CA -0.756 61.596 62.300 0.086 0.000 0.871 253 V CB 1.097 32.966 31.823 0.077 0.000 0.988 253 V HN 1.193 nan 8.190 nan 0.000 0.432 254 A N 4.365 127.270 122.820 0.140 0.000 2.736 254 A HA 0.870 5.190 4.320 -0.000 0.000 0.335 254 A C 0.590 178.258 177.584 0.140 0.000 1.446 254 A CA 0.058 52.187 52.037 0.152 0.000 1.028 254 A CB -0.273 18.820 19.000 0.155 0.000 1.154 254 A HN 1.940 nan 8.150 nan 0.000 0.507 255 A N 1.721 124.620 122.820 0.133 0.000 2.354 255 A HA 0.634 4.954 4.320 -0.000 0.000 0.269 255 A C 0.897 178.552 177.584 0.119 0.000 1.109 255 A CA 0.217 52.329 52.037 0.125 0.000 0.800 255 A CB 0.255 19.328 19.000 0.121 0.000 1.045 255 A HN 1.344 nan 8.150 nan 0.000 0.489 256 G N -0.074 108.789 108.800 0.105 0.000 2.491 256 G HA2 0.604 4.564 3.960 -0.000 0.000 0.242 256 G HA3 0.604 4.564 3.960 -0.000 0.000 0.242 256 G C -0.030 174.921 174.900 0.085 0.000 1.266 256 G CA 0.515 45.662 45.100 0.079 0.000 0.844 256 G HN 1.753 nan 8.290 nan 0.000 0.571 257 A N 0.958 123.824 122.820 0.076 0.000 2.574 257 A HA 0.690 5.010 4.320 -0.000 0.000 0.297 257 A C 0.136 177.771 177.584 0.085 0.000 1.062 257 A CA -0.441 51.655 52.037 0.098 0.000 0.686 257 A CB 1.461 20.562 19.000 0.169 0.000 1.285 257 A HN 0.747 nan 8.150 nan 0.000 0.403 258 S N 0.384 116.127 115.700 0.072 0.000 2.650 258 S HA 0.459 4.929 4.470 -0.000 0.000 0.240 258 S C 0.139 174.779 174.600 0.067 0.000 1.007 258 S CA 0.475 58.713 58.200 0.063 0.000 0.984 258 S CB -0.198 63.025 63.200 0.039 0.000 0.910 258 S HN 1.695 nan 8.310 nan 0.000 0.509 259 S N -0.669 115.080 115.700 0.082 0.000 2.595 259 S HA 0.471 4.941 4.470 -0.000 0.000 0.270 259 S C 0.418 175.063 174.600 0.075 0.000 1.145 259 S CA -0.844 57.397 58.200 0.067 0.000 0.825 259 S CB -0.033 63.190 63.200 0.038 0.000 1.107 259 S HN 0.024 nan 8.310 nan 0.000 0.461 260 I N 1.047 121.647 120.570 0.050 0.000 2.264 260 I HA -0.163 4.007 4.170 -0.000 0.000 0.248 260 I C 1.874 178.007 176.117 0.028 0.000 1.111 260 I CA 1.477 62.796 61.300 0.031 0.000 1.382 260 I CB -0.382 37.621 38.000 0.004 0.000 1.060 260 I HN 0.667 nan 8.210 nan 0.000 0.418 261 D N 0.540 120.953 120.400 0.021 0.000 2.117 261 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 261 D C 2.268 178.577 176.300 0.016 0.000 0.987 261 D CA 1.279 55.286 54.000 0.011 0.000 0.829 261 D CB -0.212 40.589 40.800 0.001 0.000 0.961 261 D HN 0.440 nan 8.370 nan 0.000 0.460 262 Q N -0.025 119.791 119.800 0.028 0.000 2.119 262 Q HA -0.072 4.268 4.340 -0.000 0.000 0.201 262 Q C 2.374 178.421 176.000 0.079 0.000 0.972 262 Q CA 0.623 56.446 55.803 0.033 0.000 0.847 262 Q CB 0.150 28.910 28.738 0.038 0.000 0.903 262 Q HN 0.134 nan 8.270 nan 0.000 0.433 263 V N 1.266 121.241 119.914 0.101 0.000 2.295 263 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 263 V C 1.995 178.142 176.094 0.088 0.000 1.049 263 V CA 1.898 64.273 62.300 0.125 0.000 1.024 263 V CB -0.463 31.426 31.823 0.110 0.000 0.648 263 V HN 0.303 nan 8.190 nan 0.000 0.447 264 K N 0.284 120.716 120.400 0.053 0.000 2.103 264 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 264 K C 2.300 178.933 176.600 0.055 0.000 1.048 264 K CA 1.517 57.828 56.287 0.041 0.000 0.930 264 K CB -0.441 32.071 32.500 0.020 0.000 0.716 264 K HN 0.489 nan 8.250 nan 0.000 0.444 265 A N 1.896 124.747 122.820 0.053 0.000 1.933 265 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 265 A C 1.775 179.478 177.584 0.199 0.000 1.175 265 A CA 1.551 53.627 52.037 0.064 0.000 0.628 265 A CB -0.408 18.567 19.000 -0.043 0.000 0.814 265 A HN 0.229 nan 8.150 nan 0.000 0.444 266 N N 0.186 119.011 118.700 0.209 0.000 2.142 266 N HA -0.107 4.633 4.740 -0.000 0.000 0.186 266 N C 1.710 177.303 175.510 0.139 0.000 1.023 266 N CA 1.524 54.715 53.050 0.234 0.000 0.852 266 N CB -0.578 38.031 38.487 0.204 0.000 0.998 266 N HN 0.258 nan 8.380 nan 0.000 0.424 267 V N 1.671 121.652 119.914 0.112 0.000 2.295 267 V HA -0.189 3.930 4.120 -0.000 0.000 0.246 267 V C 2.607 178.742 176.094 0.067 0.000 1.049 267 V CA 1.481 63.830 62.300 0.082 0.000 1.024 267 V CB -0.517 31.345 31.823 0.066 0.000 0.648 267 V HN 0.338 nan 8.190 nan 0.000 0.447 268 Q N 0.094 119.935 119.800 0.068 0.000 2.124 268 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 268 Q C 2.241 178.273 176.000 0.054 0.000 0.977 268 Q CA 2.181 58.014 55.803 0.049 0.000 0.850 268 Q CB -0.269 28.495 28.738 0.043 0.000 0.901 268 Q HN 0.619 nan 8.270 nan 0.000 0.429 269 A N -0.176 122.694 122.820 0.084 0.000 1.898 269 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 269 A C 2.314 179.901 177.584 0.004 0.000 1.181 269 A CA 1.397 53.459 52.037 0.041 0.000 0.620 269 A CB -0.603 18.391 19.000 -0.010 0.000 0.819 269 A HN 0.247 nan 8.150 nan 0.000 0.442 270 V N 0.309 120.232 119.914 0.015 0.000 2.515 270 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 270 V C 2.060 178.170 176.094 0.026 0.000 1.058 270 V CA 2.065 64.375 62.300 0.017 0.000 1.064 270 V CB -0.720 31.124 31.823 0.034 0.000 0.675 270 V HN 0.631 nan 8.190 nan 0.000 0.461 271 E N 0.035 120.255 120.200 0.033 0.000 2.502 271 E HA 0.208 4.558 4.350 -0.000 0.000 0.194 271 E C 1.028 177.641 176.600 0.021 0.000 1.062 271 E CA 0.253 56.674 56.400 0.036 0.000 0.867 271 E CB 0.104 29.828 29.700 0.041 0.000 0.888 271 E HN 0.642 nan 8.360 nan 0.000 0.510 272 A N 1.109 123.938 122.820 0.015 0.000 2.346 272 A HA 0.135 4.455 4.320 -0.000 0.000 0.255 272 A C 0.522 178.112 177.584 0.010 0.000 1.113 272 A CA -0.251 51.792 52.037 0.009 0.000 0.798 272 A CB 0.200 19.205 19.000 0.009 0.000 1.073 272 A HN 0.028 nan 8.150 nan 0.000 0.502 273 T N 3.021 117.580 114.554 0.007 0.000 2.928 273 T HA 0.345 4.695 4.350 -0.000 0.000 0.305 273 T C -2.095 172.609 174.700 0.007 0.000 1.035 273 T CA -0.230 61.874 62.100 0.008 0.000 1.145 273 T CB 0.025 68.895 68.868 0.005 0.000 0.963 273 T HN 0.571 nan 8.240 nan 0.000 0.545 274 P HA 0.124 nan 4.420 nan 0.000 0.270 274 P C 0.039 177.341 177.300 0.003 0.000 1.223 274 P CA -0.446 62.655 63.100 0.002 0.000 0.785 274 P CB 0.553 32.250 31.700 -0.005 0.000 0.923 275 L N 1.273 122.500 121.223 0.006 0.000 2.485 275 L HA 0.045 4.385 4.340 -0.000 0.000 0.275 275 L C 1.833 178.706 176.870 0.006 0.000 1.207 275 L CA 0.132 54.982 54.840 0.016 0.000 0.855 275 L CB -0.211 41.870 42.059 0.038 0.000 1.114 275 L HN 0.550 nan 8.230 nan 0.000 0.485 276 T N -0.279 114.283 114.554 0.014 0.000 2.753 276 T HA 0.304 4.654 4.350 -0.000 0.000 0.309 276 T C 1.173 175.885 174.700 0.021 0.000 1.043 276 T CA -0.081 62.026 62.100 0.013 0.000 0.964 276 T CB 0.916 69.793 68.868 0.016 0.000 1.206 276 T HN 0.620 nan 8.240 nan 0.000 0.528 277 A N -0.334 122.499 122.820 0.023 0.000 1.872 277 A HA 0.018 4.338 4.320 -0.000 0.000 0.214 277 A C 2.338 179.963 177.584 0.068 0.000 1.187 277 A CA 1.741 53.798 52.037 0.033 0.000 0.614 277 A CB -1.298 17.716 19.000 0.024 0.000 0.826 277 A HN 1.014 nan 8.150 nan 0.000 0.442 278 E N -0.007 120.239 120.200 0.078 0.000 2.118 278 E HA -0.228 4.122 4.350 -0.000 0.000 0.195 278 E C 1.894 178.609 176.600 0.191 0.000 0.992 278 E CA 1.593 58.080 56.400 0.144 0.000 0.804 278 E CB -0.112 29.654 29.700 0.109 0.000 0.741 278 E HN 0.747 nan 8.360 nan 0.000 0.458 279 E N -0.027 120.233 120.200 0.100 0.000 2.028 279 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 279 E C 2.276 178.965 176.600 0.149 0.000 0.988 279 E CA 0.865 57.319 56.400 0.091 0.000 0.799 279 E CB -0.138 29.593 29.700 0.051 0.000 0.755 279 E HN 0.141 nan 8.360 nan 0.000 0.447 280 R N 1.068 121.650 120.500 0.137 0.000 2.081 280 R HA -0.187 4.153 4.340 -0.000 0.000 0.235 280 R C 2.252 178.670 176.300 0.197 0.000 1.131 280 R CA 1.619 57.832 56.100 0.189 0.000 0.960 280 R CB 0.009 30.361 30.300 0.087 0.000 0.856 280 R HN 0.175 nan 8.270 nan 0.000 0.436 281 Q N -1.069 118.814 119.800 0.137 0.000 2.096 281 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 281 Q C 1.969 178.012 176.000 0.071 0.000 0.982 281 Q CA 2.015 57.873 55.803 0.093 0.000 0.850 281 Q CB -0.182 28.585 28.738 0.048 0.000 0.901 281 Q HN 0.539 nan 8.270 nan 0.000 0.422 282 H N 0.043 119.139 119.070 0.044 0.000 2.319 282 H HA -0.106 4.450 4.556 -0.000 0.000 0.299 282 H C 1.860 177.198 175.328 0.017 0.000 1.092 282 H CA 1.753 57.816 56.048 0.024 0.000 1.302 282 H CB 0.024 29.794 29.762 0.014 0.000 1.373 282 H HN 0.175 nan 8.280 nan 0.000 0.497 283 I N 0.124 120.781 120.570 0.145 0.000 2.252 283 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 283 I C 2.191 178.313 176.117 0.008 0.000 1.102 283 I CA 1.244 62.557 61.300 0.021 0.000 1.385 283 I CB -0.306 37.654 38.000 -0.067 0.000 1.064 283 I HN 0.344 nan 8.210 nan 0.000 0.414 284 Q N 0.741 120.609 119.800 0.113 0.000 2.135 284 Q HA -0.232 4.108 4.340 -0.000 0.000 0.204 284 Q C 2.193 178.223 176.000 0.049 0.000 0.981 284 Q CA 1.520 57.396 55.803 0.123 0.000 0.856 284 Q CB -0.070 28.766 28.738 0.164 0.000 0.902 284 Q HN 0.461 nan 8.270 nan 0.000 0.425 285 K N 0.175 120.587 120.400 0.019 0.000 2.103 285 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 285 K C 2.023 178.620 176.600 -0.006 0.000 1.052 285 K CA 0.749 57.029 56.287 -0.012 0.000 0.945 285 K CB 0.068 32.532 32.500 -0.060 0.000 0.722 285 K HN 0.172 nan 8.250 nan 0.000 0.443 286 L N 0.727 121.954 121.223 0.006 0.000 2.095 286 L HA -0.011 4.329 4.340 -0.000 0.000 0.204 286 L C 1.118 178.005 176.870 0.029 0.000 1.080 286 L CA 0.066 54.915 54.840 0.015 0.000 0.759 286 L CB -0.205 41.868 42.059 0.023 0.000 0.914 286 L HN 0.052 nan 8.230 nan 0.000 0.439 287 A N 0.263 123.095 122.820 0.021 0.000 2.316 287 A HA 0.314 4.634 4.320 -0.000 0.000 0.284 287 A C -0.029 177.597 177.584 0.069 0.000 1.115 287 A CA -0.500 51.583 52.037 0.076 0.000 0.812 287 A CB 0.314 19.310 19.000 -0.006 0.000 1.064 287 A HN 0.102 nan 8.150 nan 0.000 0.489 288 K N 0.168 120.621 120.400 0.088 0.000 2.397 288 K HA 0.319 4.638 4.320 -0.000 0.000 0.265 288 K C 0.037 176.636 176.600 -0.003 0.000 0.982 288 K CA 0.706 56.960 56.287 -0.055 0.000 0.931 288 K CB 0.520 32.839 32.500 -0.301 0.000 0.943 288 K HN 0.709 nan 8.250 nan 0.000 0.501 289 A N 1.770 124.567 122.820 -0.038 0.000 2.842 289 A HA 0.494 4.814 4.320 -0.000 0.000 0.339 289 A C -0.270 177.271 177.584 -0.071 0.000 1.177 289 A CA -0.622 51.396 52.037 -0.032 0.000 0.797 289 A CB 0.480 19.464 19.000 -0.027 0.000 1.094 289 A HN 0.699 nan 8.150 nan 0.000 0.474 290 A N 1.077 123.851 122.820 -0.077 0.000 2.296 290 A HA 0.726 5.046 4.320 -0.000 0.000 0.264 290 A C 0.523 178.023 177.584 -0.140 0.000 1.097 290 A CA 0.271 52.248 52.037 -0.100 0.000 0.811 290 A CB 0.356 19.301 19.000 -0.091 0.000 1.072 290 A HN 1.908 nan 8.150 nan 0.000 0.495 291 V N -2.387 117.451 119.914 -0.126 0.000 2.960 291 V HA 0.663 4.783 4.120 -0.000 0.000 0.315 291 V C -0.816 175.219 176.094 -0.098 0.000 1.087 291 V CA -1.220 60.999 62.300 -0.135 0.000 0.982 291 V CB 1.013 32.809 31.823 -0.046 0.000 1.039 291 V HN 0.678 nan 8.190 nan 0.000 0.437 292 Y N 1.082 121.479 120.300 0.162 0.000 2.620 292 Y HA 0.199 4.749 4.550 -0.000 0.000 0.330 292 Y C 1.599 177.551 175.900 0.087 0.000 1.186 292 Y CA 0.902 59.077 58.100 0.125 0.000 1.467 292 Y CB 0.528 39.077 38.460 0.148 0.000 1.262 292 Y HN 0.962 nan 8.280 nan 0.000 0.550 293 E N 1.536 121.852 120.200 0.192 0.000 2.140 293 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 293 E C -0.295 176.327 176.600 0.036 0.000 0.973 293 E CA 0.452 56.904 56.400 0.088 0.000 0.829 293 E CB 0.391 30.114 29.700 0.038 0.000 0.781 293 E HN 0.758 nan 8.360 nan 0.000 0.466 294 Q N -0.402 119.396 119.800 -0.003 0.000 2.215 294 Q HA 0.252 4.592 4.340 -0.000 0.000 0.256 294 Q C -0.852 175.022 176.000 -0.210 0.000 0.972 294 Q CA -0.504 55.154 55.803 -0.243 0.000 0.889 294 Q CB 1.170 29.640 28.738 -0.446 0.000 1.281 294 Q HN 0.199 nan 8.270 nan 0.000 0.456 295 H N 0.068 119.117 119.070 -0.034 0.000 2.791 295 H HA -0.192 4.364 4.556 -0.000 0.000 0.302 295 H C 0.357 175.628 175.328 -0.095 0.000 1.198 295 H CA 0.897 56.898 56.048 -0.078 0.000 1.145 295 H CB -0.931 28.751 29.762 -0.133 0.000 1.385 295 H HN 0.632 nan 8.280 nan 0.000 0.409 296 R N 0.288 120.805 120.500 0.028 0.000 2.127 296 R HA -0.011 4.329 4.340 -0.000 0.000 0.217 296 R C 1.230 177.545 176.300 0.026 0.000 1.074 296 R CA 1.371 57.499 56.100 0.045 0.000 0.991 296 R CB 0.495 30.882 30.300 0.145 0.000 0.895 296 R HN 0.565 nan 8.270 nan 0.000 0.450 297 E N 0.000 120.218 120.200 0.030 0.000 2.725 297 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 297 E CA 0.000 56.417 56.400 0.029 0.000 0.976 297 E CB 0.000 29.728 29.700 0.046 0.000 0.812 297 E HN 0.000 nan 8.360 nan 0.000 0.440