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 2dfi_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDTEKLMKAG EIAKKVREKA IKLARPGMLL LELAESIEKM IMELGGKPAF DATA SEQUENCE PVNLSINEIA AHYTPYKGDT TVLKEGDYLK IDVGVHIDGF IADTAVTVRV DATA SEQUENCE GMEEDELMEA AKEALNAAIS VARAGVEIKE LGKAIENEIR KRGFKPIVNL DATA SEQUENCE SGHKIERYKL HAGISIPNIY RPHDNYVLKE GDVFAIEPFA TIGAGQVIEV DATA SEQUENCE PPTLIYMYVR DVPVRVAQAR FLLAKIKREY GTLPFAYRWL QNDMPEGQLK DATA SEQUENCE LALKTLEKAG AIYGYPVLKE IRNGIVAQFE HTIIVEKDSV IVTQDMINKS DATA SEQUENCE T 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 0.000 176.116 176.300 -0.307 0.000 1.140 1 M CA 0.000 55.237 55.300 -0.105 0.000 0.988 1 M CB 0.000 32.548 32.600 -0.087 0.000 1.302 2 D N 0.375 120.532 120.400 -0.405 0.000 2.119 2 D HA -0.143 4.497 4.640 0.000 0.000 0.199 2 D C 1.081 176.967 176.300 -0.689 0.000 0.987 2 D CA 2.908 56.392 54.000 -0.860 0.000 0.858 2 D CB 0.043 40.598 40.800 -0.409 0.000 1.008 2 D HN 0.685 nan 8.370 nan 0.000 0.450 3 T N 1.491 115.840 114.554 -0.342 0.000 2.624 3 T HA -0.209 4.141 4.350 0.000 0.000 0.268 3 T C 1.829 176.414 174.700 -0.192 0.000 1.041 3 T CA 1.813 63.785 62.100 -0.215 0.000 1.159 3 T CB -0.446 68.349 68.868 -0.122 0.000 0.863 3 T HN 0.366 nan 8.240 nan 0.000 0.434 4 E N 1.157 121.252 120.200 -0.175 0.000 2.038 4 E HA -0.174 4.176 4.350 0.000 0.000 0.195 4 E C 2.390 178.919 176.600 -0.117 0.000 1.000 4 E CA 1.130 57.459 56.400 -0.118 0.000 0.803 4 E CB -0.215 29.431 29.700 -0.090 0.000 0.750 4 E HN 0.513 nan 8.360 nan 0.000 0.448 5 K N 0.488 120.781 120.400 -0.179 0.000 2.057 5 K HA -0.157 4.163 4.320 0.000 0.000 0.207 5 K C 2.274 178.850 176.600 -0.040 0.000 1.049 5 K CA 0.810 57.048 56.287 -0.082 0.000 0.931 5 K CB -0.223 32.273 32.500 -0.007 0.000 0.714 5 K HN 0.014 nan 8.250 nan 0.000 0.440 6 L N 1.090 122.231 121.223 -0.137 0.000 2.017 6 L HA -0.164 4.176 4.340 0.000 0.000 0.208 6 L C 2.117 178.982 176.870 -0.008 0.000 1.073 6 L CA 1.740 56.566 54.840 -0.023 0.000 0.745 6 L CB -0.347 41.667 42.059 -0.074 0.000 0.894 6 L HN 0.163 nan 8.230 nan 0.000 0.432 7 M N -0.764 118.812 119.600 -0.040 0.000 2.159 7 M HA -0.200 4.280 4.480 0.000 0.000 0.263 7 M C 2.286 178.580 176.300 -0.010 0.000 1.063 7 M CA 1.480 56.767 55.300 -0.022 0.000 1.110 7 M CB -1.069 31.511 32.600 -0.034 0.000 1.374 7 M HN 0.216 nan 8.290 nan 0.000 0.411 8 K N 0.780 121.172 120.400 -0.013 0.000 2.057 8 K HA 0.017 4.337 4.320 0.000 0.000 0.206 8 K C 1.904 178.508 176.600 0.006 0.000 1.050 8 K CA 1.667 57.951 56.287 -0.005 0.000 0.935 8 K CB -0.490 32.006 32.500 -0.007 0.000 0.715 8 K HN 0.223 nan 8.250 nan 0.000 0.439 9 A N -0.101 122.731 122.820 0.021 0.000 1.933 9 A HA -0.009 4.311 4.320 0.000 0.000 0.218 9 A C 2.367 179.970 177.584 0.031 0.000 1.175 9 A CA 1.803 53.858 52.037 0.030 0.000 0.628 9 A CB -1.211 17.829 19.000 0.067 0.000 0.814 9 A HN 0.461 nan 8.150 nan 0.000 0.444 10 G N -0.447 108.373 108.800 0.033 0.000 2.418 10 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 10 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 10 G C 1.468 176.385 174.900 0.029 0.000 1.158 10 G CA 1.071 46.193 45.100 0.037 0.000 0.771 10 G HN 0.668 nan 8.290 nan 0.000 0.545 11 E N 0.086 120.296 120.200 0.016 0.000 2.085 11 E HA -0.118 4.232 4.350 0.000 0.000 0.194 11 E C 2.477 179.085 176.600 0.014 0.000 0.994 11 E CA 0.854 57.261 56.400 0.012 0.000 0.801 11 E CB -0.196 29.505 29.700 0.003 0.000 0.743 11 E HN 0.521 nan 8.360 nan 0.000 0.453 12 I N 0.911 121.486 120.570 0.009 0.000 2.179 12 I HA -0.252 3.918 4.170 0.000 0.000 0.242 12 I C 2.666 178.790 176.117 0.011 0.000 1.088 12 I CA 0.954 62.256 61.300 0.004 0.000 1.357 12 I CB -0.471 37.524 38.000 -0.009 0.000 1.051 12 I HN 0.194 nan 8.210 nan 0.000 0.409 13 A N 0.982 123.814 122.820 0.019 0.000 1.917 13 A HA -0.262 4.058 4.320 0.000 0.000 0.219 13 A C 2.332 179.942 177.584 0.044 0.000 1.182 13 A CA 1.852 53.907 52.037 0.030 0.000 0.633 13 A CB -0.526 18.503 19.000 0.049 0.000 0.819 13 A HN 0.351 nan 8.150 nan 0.000 0.448 14 K N -0.367 120.062 120.400 0.049 0.000 2.026 14 K HA -0.144 4.176 4.320 0.000 0.000 0.208 14 K C 2.133 178.758 176.600 0.042 0.000 1.048 14 K CA 1.671 57.992 56.287 0.056 0.000 0.929 14 K CB -0.221 32.310 32.500 0.051 0.000 0.713 14 K HN 0.471 nan 8.250 nan 0.000 0.439 15 K N 0.643 121.060 120.400 0.028 0.000 2.026 15 K HA -0.097 4.223 4.320 0.000 0.000 0.208 15 K C 2.135 178.748 176.600 0.022 0.000 1.048 15 K CA 1.163 57.463 56.287 0.022 0.000 0.929 15 K CB -0.184 32.324 32.500 0.013 0.000 0.713 15 K HN -0.081 nan 8.250 nan 0.000 0.439 16 V N 1.559 121.485 119.914 0.020 0.000 2.332 16 V HA -0.260 3.860 4.120 0.000 0.000 0.248 16 V C 2.437 178.546 176.094 0.026 0.000 1.055 16 V CA 1.743 64.054 62.300 0.019 0.000 1.038 16 V CB -0.509 31.321 31.823 0.012 0.000 0.651 16 V HN 0.328 nan 8.190 nan 0.000 0.450 17 R N -0.159 120.361 120.500 0.033 0.000 2.075 17 R HA -0.158 4.182 4.340 0.000 0.000 0.232 17 R C 2.333 178.654 176.300 0.034 0.000 1.126 17 R CA 1.521 57.643 56.100 0.037 0.000 0.963 17 R CB -0.127 30.203 30.300 0.051 0.000 0.858 17 R HN 0.481 nan 8.270 nan 0.000 0.435 18 E N 0.869 121.091 120.200 0.036 0.000 2.077 18 E HA -0.212 4.138 4.350 0.000 0.000 0.193 18 E C 1.835 178.450 176.600 0.025 0.000 0.989 18 E CA 1.170 57.590 56.400 0.033 0.000 0.800 18 E CB -0.176 29.543 29.700 0.032 0.000 0.746 18 E HN 0.140 nan 8.360 nan 0.000 0.452 19 K N 1.301 121.714 120.400 0.022 0.000 2.063 19 K HA -0.078 4.242 4.320 0.000 0.000 0.208 19 K C 1.956 178.567 176.600 0.018 0.000 1.048 19 K CA 1.560 57.858 56.287 0.018 0.000 0.928 19 K CB -0.555 31.955 32.500 0.017 0.000 0.713 19 K HN 0.071 nan 8.250 nan 0.000 0.442 20 A N 0.730 123.562 122.820 0.021 0.000 1.908 20 A HA -0.142 4.178 4.320 0.000 0.000 0.218 20 A C 2.292 179.885 177.584 0.015 0.000 1.181 20 A CA 1.870 53.920 52.037 0.021 0.000 0.627 20 A CB -0.746 18.269 19.000 0.026 0.000 0.818 20 A HN 0.374 nan 8.150 nan 0.000 0.445 21 I N -0.835 119.743 120.570 0.015 0.000 2.264 21 I HA -0.274 3.896 4.170 0.000 0.000 0.248 21 I C 2.546 178.667 176.117 0.008 0.000 1.111 21 I CA 1.920 63.227 61.300 0.010 0.000 1.382 21 I CB -0.206 37.806 38.000 0.019 0.000 1.060 21 I HN 0.348 nan 8.210 nan 0.000 0.418 22 K N 0.968 121.374 120.400 0.011 0.000 2.217 22 K HA -0.066 4.254 4.320 0.000 0.000 0.202 22 K C 1.931 178.535 176.600 0.006 0.000 1.051 22 K CA 0.955 57.247 56.287 0.009 0.000 0.952 22 K CB 0.105 32.611 32.500 0.010 0.000 0.736 22 K HN 0.283 nan 8.250 nan 0.000 0.453 23 L N 0.143 121.371 121.223 0.008 0.000 2.509 23 L HA 0.136 4.476 4.340 0.000 0.000 0.222 23 L C 0.897 177.769 176.870 0.005 0.000 1.123 23 L CA -0.152 54.692 54.840 0.008 0.000 0.856 23 L CB 0.094 42.160 42.059 0.013 0.000 0.985 23 L HN 0.056 nan 8.230 nan 0.000 0.456 24 A N 2.247 125.067 122.820 0.001 0.000 3.048 24 A HA 0.186 4.506 4.320 0.000 0.000 0.264 24 A C 0.428 178.004 177.584 -0.013 0.000 1.796 24 A CA -0.277 51.757 52.037 -0.005 0.000 1.445 24 A CB -0.809 18.185 19.000 -0.009 0.000 1.074 24 A HN 0.249 nan 8.150 nan 0.000 0.621 25 R N -0.176 120.318 120.500 -0.010 0.000 2.873 25 R HA 0.623 4.963 4.340 0.000 0.000 0.264 25 R C -3.478 172.813 176.300 -0.015 0.000 1.026 25 R CA -2.505 53.586 56.100 -0.014 0.000 1.002 25 R CB -0.413 29.881 30.300 -0.010 0.000 1.174 25 R HN 0.003 nan 8.270 nan 0.000 0.488 26 P HA 0.048 nan 4.420 nan 0.000 0.262 26 P C 0.583 177.877 177.300 -0.010 0.000 1.182 26 P CA 1.863 64.953 63.100 -0.017 0.000 0.761 26 P CB 0.313 32.002 31.700 -0.018 0.000 0.795 27 G N 2.318 111.113 108.800 -0.009 0.000 2.234 27 G HA2 -0.238 3.722 3.960 0.000 0.000 0.235 27 G HA3 -0.238 3.722 3.960 0.000 0.000 0.235 27 G C 0.293 175.191 174.900 -0.003 0.000 0.997 27 G CA -0.446 44.651 45.100 -0.005 0.000 0.623 27 G HN 0.468 nan 8.290 nan 0.000 0.514 28 M N 1.172 120.769 119.600 -0.004 0.000 2.246 28 M HA 0.372 4.852 4.480 0.000 0.000 0.350 28 M C 0.490 176.791 176.300 0.001 0.000 1.406 28 M CA -0.539 54.761 55.300 0.000 0.000 1.089 28 M CB 0.581 33.181 32.600 0.001 0.000 1.782 28 M HN 0.334 nan 8.290 nan 0.000 0.457 29 L N 5.530 126.756 121.223 0.004 0.000 2.410 29 L HA 0.075 4.415 4.340 0.000 0.000 0.273 29 L C 0.945 177.821 176.870 0.010 0.000 1.144 29 L CA 0.417 55.259 54.840 0.003 0.000 0.863 29 L CB 0.393 42.454 42.059 0.003 0.000 1.140 29 L HN 0.812 nan 8.230 nan 0.000 0.463 30 L N 4.334 125.564 121.223 0.011 0.000 2.042 30 L HA -0.229 4.111 4.340 0.000 0.000 0.210 30 L C 2.053 178.948 176.870 0.040 0.000 1.076 30 L CA 1.028 55.888 54.840 0.034 0.000 0.749 30 L CB -0.503 41.592 42.059 0.061 0.000 0.893 30 L HN 0.728 nan 8.230 nan 0.000 0.432 31 L N 0.399 121.630 121.223 0.014 0.000 2.012 31 L HA -0.275 4.065 4.340 0.000 0.000 0.210 31 L C 2.356 179.248 176.870 0.038 0.000 1.073 31 L CA 2.103 56.953 54.840 0.015 0.000 0.748 31 L CB -0.763 41.286 42.059 -0.018 0.000 0.891 31 L HN 0.439 nan 8.230 nan 0.000 0.431 32 E N -0.480 119.737 120.200 0.029 0.000 2.077 32 E HA -0.267 4.083 4.350 0.000 0.000 0.193 32 E C 2.284 178.907 176.600 0.038 0.000 0.989 32 E CA 1.316 57.735 56.400 0.032 0.000 0.800 32 E CB -0.063 29.650 29.700 0.022 0.000 0.746 32 E HN 0.421 nan 8.360 nan 0.000 0.452 33 L N 1.159 122.404 121.223 0.038 0.000 1.970 33 L HA -0.136 4.204 4.340 0.000 0.000 0.212 33 L C 2.351 179.256 176.870 0.059 0.000 1.071 33 L CA 2.473 57.339 54.840 0.042 0.000 0.751 33 L CB -1.045 41.037 42.059 0.040 0.000 0.889 33 L HN 0.148 nan 8.230 nan 0.000 0.432 34 A N -0.819 122.046 122.820 0.075 0.000 1.948 34 A HA -0.221 4.099 4.320 0.000 0.000 0.220 34 A C 2.132 179.782 177.584 0.110 0.000 1.177 34 A CA 1.903 54.001 52.037 0.101 0.000 0.636 34 A CB -0.641 18.429 19.000 0.116 0.000 0.815 34 A HN 0.635 nan 8.150 nan 0.000 0.449 35 E N 0.032 120.288 120.200 0.093 0.000 2.028 35 E HA -0.107 4.243 4.350 0.000 0.000 0.191 35 E C 2.391 179.028 176.600 0.062 0.000 0.988 35 E CA 1.382 57.834 56.400 0.087 0.000 0.799 35 E CB -0.568 29.173 29.700 0.069 0.000 0.755 35 E HN 0.573 nan 8.360 nan 0.000 0.447 36 S N 1.128 116.858 115.700 0.049 0.000 2.370 36 S HA -0.129 4.341 4.470 0.000 0.000 0.226 36 S C 2.168 176.788 174.600 0.035 0.000 1.033 36 S CA 0.900 59.121 58.200 0.035 0.000 1.011 36 S CB -0.244 62.974 63.200 0.029 0.000 0.852 36 S HN 0.187 nan 8.310 nan 0.000 0.457 37 I N 1.421 122.018 120.570 0.046 0.000 2.163 37 I HA -0.178 3.992 4.170 0.000 0.000 0.240 37 I C 2.495 178.637 176.117 0.042 0.000 1.081 37 I CA 1.301 62.627 61.300 0.043 0.000 1.353 37 I CB -0.405 37.627 38.000 0.054 0.000 1.054 37 I HN 0.281 nan 8.210 nan 0.000 0.407 38 E N 0.634 120.874 120.200 0.067 0.000 2.204 38 E HA -0.268 4.082 4.350 0.000 0.000 0.195 38 E C 2.096 178.706 176.600 0.017 0.000 0.990 38 E CA 0.988 57.426 56.400 0.062 0.000 0.821 38 E CB -0.051 29.728 29.700 0.131 0.000 0.750 38 E HN 0.366 nan 8.360 nan 0.000 0.477 39 K N 0.906 121.317 120.400 0.018 0.000 2.031 39 K HA -0.112 4.208 4.320 0.000 0.000 0.205 39 K C 2.218 178.814 176.600 -0.006 0.000 1.049 39 K CA 1.008 57.295 56.287 -0.001 0.000 0.939 39 K CB -0.050 32.454 32.500 0.007 0.000 0.717 39 K HN 0.058 nan 8.250 nan 0.000 0.438 40 M N 0.894 120.495 119.600 0.002 0.000 2.149 40 M HA -0.167 4.313 4.480 0.000 0.000 0.261 40 M C 1.777 178.071 176.300 -0.010 0.000 1.064 40 M CA 1.482 56.781 55.300 -0.001 0.000 1.102 40 M CB -0.065 32.538 32.600 0.006 0.000 1.369 40 M HN 0.201 nan 8.290 nan 0.000 0.408 41 I N -0.033 120.530 120.570 -0.012 0.000 2.163 41 I HA -0.367 3.803 4.170 0.000 0.000 0.243 41 I C 2.391 178.484 176.117 -0.040 0.000 1.085 41 I CA 1.557 62.841 61.300 -0.025 0.000 1.347 41 I CB -0.336 37.648 38.000 -0.028 0.000 1.044 41 I HN 0.400 nan 8.210 nan 0.000 0.408 42 M N 0.157 119.732 119.600 -0.043 0.000 2.132 42 M HA -0.198 4.282 4.480 0.000 0.000 0.263 42 M C 2.227 178.503 176.300 -0.041 0.000 1.065 42 M CA 1.773 57.041 55.300 -0.053 0.000 1.122 42 M CB -0.526 32.037 32.600 -0.061 0.000 1.365 42 M HN 0.278 nan 8.290 nan 0.000 0.411 43 E N 0.760 120.942 120.200 -0.030 0.000 2.268 43 E HA -0.154 4.196 4.350 0.000 0.000 0.195 43 E C 1.548 178.135 176.600 -0.021 0.000 0.995 43 E CA 0.939 57.325 56.400 -0.023 0.000 0.836 43 E CB -0.382 29.308 29.700 -0.016 0.000 0.763 43 E HN 0.523 nan 8.360 nan 0.000 0.491 44 L N 0.171 121.380 121.223 -0.023 0.000 2.591 44 L HA 0.239 4.579 4.340 0.000 0.000 0.228 44 L C 1.257 178.111 176.870 -0.026 0.000 1.133 44 L CA 0.458 55.285 54.840 -0.020 0.000 0.880 44 L CB 0.163 42.212 42.059 -0.017 0.000 1.033 44 L HN 0.530 nan 8.230 nan 0.000 0.450 45 G N -0.459 108.320 108.800 -0.034 0.000 2.159 45 G HA2 -0.197 3.763 3.960 0.000 0.000 0.227 45 G HA3 -0.197 3.763 3.960 0.000 0.000 0.227 45 G C 0.390 175.255 174.900 -0.059 0.000 0.986 45 G CA -0.188 44.888 45.100 -0.039 0.000 0.651 45 G HN 0.510 nan 8.290 nan 0.000 0.523 46 G N -0.868 107.888 108.800 -0.073 0.000 2.820 46 G HA2 0.770 4.730 3.960 0.000 0.000 0.291 46 G HA3 0.770 4.730 3.960 0.000 0.000 0.291 46 G C -0.843 173.967 174.900 -0.151 0.000 1.323 46 G CA -0.668 44.360 45.100 -0.119 0.000 1.055 46 G HN 0.375 nan 8.290 nan 0.000 0.520 47 K N 0.049 120.300 120.400 -0.249 0.000 2.426 47 K HA 0.534 4.854 4.320 0.000 0.000 0.251 47 K C -2.831 173.711 176.600 -0.097 0.000 0.941 47 K CA -1.821 54.343 56.287 -0.203 0.000 0.808 47 K CB 2.187 34.525 32.500 -0.270 0.000 1.265 47 K HN 0.135 nan 8.250 nan 0.000 0.432 48 P HA 0.015 nan 4.420 nan 0.000 0.268 48 P C -0.247 177.205 177.300 0.254 0.000 1.204 48 P CA 0.071 63.225 63.100 0.090 0.000 0.768 48 P CB 0.938 32.751 31.700 0.189 0.000 0.842 49 A N 3.960 126.828 122.820 0.079 0.000 2.123 49 A HA 0.252 4.572 4.320 0.000 0.000 0.214 49 A C 0.380 178.143 177.584 0.298 0.000 1.152 49 A CA 0.977 53.132 52.037 0.197 0.000 0.728 49 A CB -0.825 18.243 19.000 0.114 0.000 0.814 49 A HN 0.629 nan 8.150 nan 0.000 0.464 50 F N -4.606 115.513 119.950 0.281 0.000 2.799 50 F HA 0.553 5.080 4.527 0.000 0.000 0.316 50 F C -3.306 172.607 175.800 0.188 0.000 1.155 50 F CA -2.470 55.637 58.000 0.179 0.000 0.916 50 F CB 0.635 39.653 39.000 0.030 0.000 1.294 50 F HN -0.237 nan 8.300 nan 0.000 0.447 51 P HA 0.113 nan 4.420 nan 0.000 0.268 51 P C -0.325 177.115 177.300 0.234 0.000 1.204 51 P CA -0.018 63.116 63.100 0.058 0.000 0.768 51 P CB 1.543 32.958 31.700 -0.476 0.000 0.842 52 V N 4.506 124.540 119.914 0.200 0.000 2.509 52 V HA -0.072 4.048 4.120 0.000 0.000 0.297 52 V C 1.178 177.391 176.094 0.199 0.000 1.014 52 V CA 0.501 62.916 62.300 0.191 0.000 1.127 52 V CB -1.082 30.826 31.823 0.140 0.000 0.925 52 V HN 0.543 nan 8.190 nan 0.000 0.480 53 N N 5.287 124.136 118.700 0.248 0.000 2.479 53 N HA 0.539 5.279 4.740 0.000 0.000 0.285 53 N C -0.899 174.716 175.510 0.175 0.000 1.075 53 N CA -0.603 52.569 53.050 0.203 0.000 0.967 53 N CB 1.465 40.073 38.487 0.200 0.000 1.137 53 N HN 0.499 nan 8.380 nan 0.000 0.472 54 L N 2.113 123.458 121.223 0.202 0.000 2.492 54 L HA 0.275 4.615 4.340 0.000 0.000 0.258 54 L C -0.740 176.210 176.870 0.133 0.000 1.028 54 L CA -0.448 54.481 54.840 0.149 0.000 0.900 54 L CB 1.297 43.443 42.059 0.145 0.000 1.191 54 L HN 0.363 nan 8.230 nan 0.000 0.459 55 S N 3.444 119.192 115.700 0.080 0.000 2.442 55 S HA 0.638 5.108 4.470 0.000 0.000 0.297 55 S C -0.087 174.500 174.600 -0.022 0.000 1.131 55 S CA -0.424 57.792 58.200 0.028 0.000 1.092 55 S CB 1.561 64.809 63.200 0.080 0.000 0.998 55 S HN 0.329 nan 8.310 nan 0.000 0.478 56 I N 3.639 124.157 120.570 -0.086 0.000 2.377 56 I HA 0.308 4.478 4.170 0.000 0.000 0.293 56 I C 0.577 176.682 176.117 -0.021 0.000 0.987 56 I CA -0.591 60.679 61.300 -0.051 0.000 1.185 56 I CB 0.950 38.894 38.000 -0.094 0.000 1.341 56 I HN 0.617 nan 8.210 nan 0.000 0.455 57 N N 4.271 122.999 118.700 0.045 0.000 1.518 57 N HA -0.311 4.429 4.740 0.000 0.000 0.146 57 N C 1.289 176.777 175.510 -0.037 0.000 0.621 57 N CA 2.055 55.122 53.050 0.028 0.000 1.108 57 N CB -0.707 37.801 38.487 0.036 0.000 1.310 57 N HN 0.822 nan 8.380 nan 0.000 0.457 58 E N 2.245 122.420 120.200 -0.042 0.000 2.418 58 E HA -0.038 4.312 4.350 0.000 0.000 0.197 58 E C 0.654 177.231 176.600 -0.040 0.000 1.026 58 E CA 0.640 57.011 56.400 -0.048 0.000 0.862 58 E CB -0.234 29.442 29.700 -0.041 0.000 0.799 58 E HN 0.662 nan 8.360 nan 0.000 0.518 59 I N 1.772 122.320 120.570 -0.035 0.000 2.379 59 I HA 0.071 4.241 4.170 0.000 0.000 0.290 59 I C 1.236 177.350 176.117 -0.004 0.000 1.063 59 I CA -0.071 61.214 61.300 -0.025 0.000 1.351 59 I CB 1.475 39.451 38.000 -0.039 0.000 1.410 59 I HN 0.030 nan 8.210 nan 0.000 0.505 60 A N 5.608 128.417 122.820 -0.019 0.000 1.943 60 A HA 0.567 4.887 4.320 0.000 0.000 0.213 60 A C 0.987 178.617 177.584 0.077 0.000 1.181 60 A CA 1.135 53.185 52.037 0.022 0.000 0.653 60 A CB 0.121 19.041 19.000 -0.133 0.000 0.833 60 A HN 0.798 nan 8.150 nan 0.000 0.451 61 A N -3.637 119.166 122.820 -0.027 0.000 2.511 61 A HA 0.563 4.883 4.320 0.000 0.000 0.293 61 A C -0.072 177.533 177.584 0.035 0.000 1.098 61 A CA 0.079 52.109 52.037 -0.012 0.000 0.643 61 A CB -0.381 18.520 19.000 -0.165 0.000 1.302 61 A HN 0.736 nan 8.150 nan 0.000 0.446 62 H N -2.294 116.780 119.070 0.006 0.000 2.826 62 H HA -0.212 4.344 4.556 0.000 0.000 0.306 62 H C -1.079 174.259 175.328 0.016 0.000 1.235 62 H CA 1.296 57.322 56.048 -0.037 0.000 1.150 62 H CB -1.203 28.515 29.762 -0.072 0.000 1.409 62 H HN 0.685 nan 8.280 nan 0.000 0.420 63 Y N 0.835 121.186 120.300 0.085 0.000 2.331 63 Y HA 0.456 5.006 4.550 -0.000 0.000 0.334 63 Y C -0.459 175.475 175.900 0.057 0.000 0.960 63 Y CA -0.465 57.671 58.100 0.060 0.000 1.130 63 Y CB 1.996 40.488 38.460 0.054 0.000 1.164 63 Y HN 0.162 nan 8.280 nan 0.000 0.458 64 T N 8.352 122.726 114.554 -0.300 0.000 2.916 64 T HA 0.521 4.871 4.350 0.000 0.000 0.298 64 T C -2.859 171.705 174.700 -0.228 0.000 1.031 64 T CA -2.129 59.909 62.100 -0.103 0.000 0.993 64 T CB 1.409 70.224 68.868 -0.089 0.000 1.045 64 T HN 0.398 nan 8.240 nan 0.000 0.454 65 P HA 0.232 nan 4.420 nan 0.000 0.272 65 P C -1.454 175.853 177.300 0.011 0.000 1.248 65 P CA 0.140 63.205 63.100 -0.058 0.000 0.799 65 P CB 0.148 31.850 31.700 0.003 0.000 0.997 66 Y N -3.093 117.249 120.300 0.071 0.000 2.562 66 Y HA 0.537 5.086 4.550 -0.000 0.000 0.345 66 Y C -0.532 175.442 175.900 0.124 0.000 1.045 66 Y CA -1.798 56.377 58.100 0.125 0.000 1.028 66 Y CB 0.680 39.265 38.460 0.209 0.000 1.297 66 Y HN -0.037 nan 8.280 nan 0.000 0.463 67 K N 1.626 122.189 120.400 0.271 0.000 2.491 67 K HA 0.298 4.618 4.320 0.000 0.000 0.279 67 K C 1.021 177.763 176.600 0.237 0.000 1.026 67 K CA 1.278 57.673 56.287 0.181 0.000 1.070 67 K CB 0.018 32.611 32.500 0.154 0.000 0.887 67 K HN 1.245 nan 8.250 nan 0.000 0.481 68 G N 2.347 111.217 108.800 0.116 0.000 2.194 68 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 68 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 68 G C -0.030 174.900 174.900 0.049 0.000 0.987 68 G CA 0.070 45.250 45.100 0.134 0.000 0.635 68 G HN 0.613 nan 8.290 nan 0.000 0.520 69 D N 1.615 121.874 120.400 -0.235 0.000 2.382 69 D HA 0.416 5.056 4.640 0.000 0.000 0.259 69 D C 1.885 178.097 176.300 -0.147 0.000 1.224 69 D CA 0.876 54.604 54.000 -0.452 0.000 0.894 69 D CB 0.937 41.175 40.800 -0.936 0.000 1.127 69 D HN 0.365 nan 8.370 nan 0.000 0.487 70 T N 0.010 114.536 114.554 -0.047 0.000 3.107 70 T HA 0.025 4.375 4.350 0.000 0.000 0.249 70 T C 1.119 175.814 174.700 -0.010 0.000 1.096 70 T CA -0.289 61.805 62.100 -0.010 0.000 1.012 70 T CB -0.161 68.719 68.868 0.021 0.000 0.977 70 T HN 0.327 nan 8.240 nan 0.000 0.527 71 T N 2.933 117.477 114.554 -0.017 0.000 2.905 71 T HA 0.345 4.695 4.350 0.000 0.000 0.299 71 T C 0.008 174.698 174.700 -0.016 0.000 1.024 71 T CA 0.059 62.152 62.100 -0.012 0.000 1.151 71 T CB -0.090 68.770 68.868 -0.014 0.000 0.987 71 T HN 0.579 nan 8.240 nan 0.000 0.535 72 V N 3.946 123.850 119.914 -0.016 0.000 2.914 72 V HA 0.720 4.840 4.120 0.000 0.000 0.314 72 V C -0.571 175.510 176.094 -0.021 0.000 1.084 72 V CA -1.457 60.835 62.300 -0.014 0.000 0.963 72 V CB 1.673 33.491 31.823 -0.008 0.000 1.025 72 V HN 0.685 nan 8.190 nan 0.000 0.432 73 L N 3.086 124.298 121.223 -0.019 0.000 2.416 73 L HA 0.460 4.800 4.340 0.000 0.000 0.272 73 L C 0.451 177.308 176.870 -0.022 0.000 1.161 73 L CA 0.764 55.589 54.840 -0.024 0.000 0.845 73 L CB 0.221 42.268 42.059 -0.021 0.000 1.119 73 L HN 0.782 nan 8.230 nan 0.000 0.464 74 K N 2.356 122.740 120.400 -0.026 0.000 2.318 74 K HA 0.308 4.628 4.320 0.000 0.000 0.249 74 K C -0.676 175.904 176.600 -0.033 0.000 0.942 74 K CA -0.942 55.331 56.287 -0.023 0.000 0.808 74 K CB 1.973 34.463 32.500 -0.017 0.000 1.189 74 K HN 0.549 nan 8.250 nan 0.000 0.428 75 E N 0.240 120.421 120.200 -0.032 0.000 2.442 75 E HA -0.032 4.318 4.350 0.000 0.000 0.262 75 E C 0.675 177.241 176.600 -0.056 0.000 1.004 75 E CA 1.393 57.767 56.400 -0.044 0.000 0.928 75 E CB 0.210 29.890 29.700 -0.032 0.000 0.937 75 E HN 0.760 nan 8.360 nan 0.000 0.446 76 G N 3.772 112.514 108.800 -0.097 0.000 2.225 76 G HA2 -0.254 3.706 3.960 0.000 0.000 0.254 76 G HA3 -0.254 3.706 3.960 0.000 0.000 0.254 76 G C -0.130 174.665 174.900 -0.175 0.000 0.988 76 G CA 0.204 45.223 45.100 -0.135 0.000 0.625 76 G HN 0.670 nan 8.290 nan 0.000 0.527 77 D N 0.089 120.425 120.400 -0.106 0.000 2.455 77 D HA 0.353 4.993 4.640 0.000 0.000 0.241 77 D C 0.060 176.293 176.300 -0.112 0.000 1.138 77 D CA 0.244 54.218 54.000 -0.044 0.000 0.877 77 D CB 0.185 40.968 40.800 -0.030 0.000 1.187 77 D HN 0.264 nan 8.370 nan 0.000 0.451 78 Y N 2.087 122.362 120.300 -0.042 0.000 2.650 78 Y HA 0.220 4.770 4.550 0.000 0.000 0.343 78 Y C 0.260 176.122 175.900 -0.064 0.000 1.078 78 Y CA -0.779 57.291 58.100 -0.050 0.000 1.356 78 Y CB 0.356 38.786 38.460 -0.050 0.000 1.204 78 Y HN 0.188 nan 8.280 nan 0.000 0.508 79 L N 4.619 125.852 121.223 0.017 0.000 2.281 79 L HA 0.368 4.708 4.340 0.000 0.000 0.285 79 L C -0.611 176.233 176.870 -0.043 0.000 1.074 79 L CA -0.511 54.321 54.840 -0.012 0.000 0.817 79 L CB 0.368 42.409 42.059 -0.030 0.000 1.168 79 L HN 0.335 nan 8.230 nan 0.000 0.434 80 K N 6.797 127.176 120.400 -0.036 0.000 2.281 80 K HA 0.452 4.772 4.320 0.000 0.000 0.272 80 K C -0.899 175.680 176.600 -0.035 0.000 1.048 80 K CA -0.162 56.077 56.287 -0.080 0.000 0.898 80 K CB 0.961 33.430 32.500 -0.052 0.000 1.128 80 K HN 0.578 nan 8.250 nan 0.000 0.460 81 I N 2.749 123.281 120.570 -0.063 0.000 2.306 81 I HA 0.095 4.265 4.170 0.000 0.000 0.288 81 I C -0.292 175.834 176.117 0.015 0.000 1.036 81 I CA -0.370 60.928 61.300 -0.003 0.000 1.221 81 I CB 0.781 38.775 38.000 -0.010 0.000 1.385 81 I HN 0.482 nan 8.210 nan 0.000 0.472 82 D N 7.315 127.773 120.400 0.097 0.000 2.414 82 D HA 0.385 5.025 4.640 0.000 0.000 0.232 82 D C -0.823 175.660 176.300 0.305 0.000 1.070 82 D CA -0.197 53.909 54.000 0.176 0.000 0.839 82 D CB 1.791 42.703 40.800 0.187 0.000 1.079 82 D HN 0.267 nan 8.370 nan 0.000 0.521 83 V N 1.101 121.151 119.914 0.227 0.000 2.628 83 V HA 1.025 5.145 4.120 0.000 0.000 0.306 83 V C 0.161 176.238 176.094 -0.030 0.000 1.045 83 V CA -0.786 61.565 62.300 0.085 0.000 0.905 83 V CB 1.737 33.578 31.823 0.030 0.000 0.997 83 V HN 0.468 nan 8.190 nan 0.000 0.436 84 G N 2.194 110.640 108.800 -0.589 0.000 2.617 84 G HA2 0.669 4.629 3.960 0.000 0.000 0.306 84 G HA3 0.669 4.629 3.960 0.000 0.000 0.306 84 G C -1.499 173.186 174.900 -0.358 0.000 1.360 84 G CA -0.702 44.041 45.100 -0.596 0.000 0.983 84 G HN 1.038 nan 8.290 nan 0.000 0.496 85 V N 3.557 123.414 119.914 -0.096 0.000 2.789 85 V HA 0.650 4.770 4.120 0.000 0.000 0.311 85 V C -0.619 175.520 176.094 0.075 0.000 1.073 85 V CA -0.914 61.370 62.300 -0.026 0.000 0.921 85 V CB 1.869 33.676 31.823 -0.027 0.000 1.009 85 V HN 1.025 nan 8.190 nan 0.000 0.426 86 H N 3.776 122.836 119.070 -0.017 0.000 2.768 86 H HA 0.692 5.248 4.556 0.000 0.000 0.371 86 H C -1.857 173.466 175.328 -0.007 0.000 1.151 86 H CA -1.264 54.776 56.048 -0.014 0.000 1.165 86 H CB 2.366 32.093 29.762 -0.059 0.000 1.722 86 H HN 0.545 nan 8.280 nan 0.000 0.543 87 I N 3.107 123.678 120.570 0.000 0.000 2.448 87 I HA 0.073 4.243 4.170 0.000 0.000 0.281 87 I C -0.577 175.601 176.117 0.101 0.000 1.027 87 I CA -0.435 60.853 61.300 -0.020 0.000 1.111 87 I CB 1.127 39.152 38.000 0.042 0.000 1.236 87 I HN 0.697 nan 8.210 nan 0.000 0.452 88 D N 5.188 125.625 120.400 0.061 0.000 2.800 88 D HA -0.193 4.447 4.640 0.000 0.000 0.232 88 D C 1.081 177.150 176.300 -0.385 0.000 1.137 88 D CA 1.536 55.574 54.000 0.063 0.000 0.718 88 D CB -1.032 39.852 40.800 0.141 0.000 1.084 88 D HN 1.116 nan 8.370 nan 0.000 0.432 89 G N -1.195 107.258 108.800 -0.579 0.000 2.258 89 G HA2 -0.322 3.638 3.960 0.000 0.000 0.233 89 G HA3 -0.322 3.638 3.960 0.000 0.000 0.233 89 G C 0.172 174.551 174.900 -0.869 0.000 1.006 89 G CA -0.060 44.038 45.100 -1.670 0.000 0.620 89 G HN 0.310 nan 8.290 nan 0.000 0.511 90 F N 2.165 122.003 119.950 -0.187 0.000 2.438 90 F HA 0.588 5.115 4.527 -0.000 0.000 0.360 90 F C 1.086 176.886 175.800 0.000 0.000 1.118 90 F CA -0.690 57.263 58.000 -0.078 0.000 1.164 90 F CB 0.501 39.474 39.000 -0.045 0.000 1.131 90 F HN 0.010 nan 8.300 nan 0.000 0.527 91 I N 3.469 124.119 120.570 0.133 0.000 2.365 91 I HA 0.519 4.689 4.170 0.000 0.000 0.291 91 I C 0.134 176.333 176.117 0.137 0.000 1.004 91 I CA -0.647 60.737 61.300 0.140 0.000 1.311 91 I CB 1.229 39.297 38.000 0.114 0.000 1.401 91 I HN 0.617 nan 8.210 nan 0.000 0.491 92 A N 4.583 127.481 122.820 0.130 0.000 2.303 92 A HA 0.568 4.888 4.320 0.000 0.000 0.320 92 A C -1.081 176.592 177.584 0.148 0.000 1.192 92 A CA -0.422 51.684 52.037 0.116 0.000 0.821 92 A CB 0.928 19.980 19.000 0.087 0.000 1.188 92 A HN 0.663 nan 8.150 nan 0.000 0.492 93 D N 1.388 121.895 120.400 0.178 0.000 2.549 93 D HA 0.593 5.233 4.640 0.000 0.000 0.251 93 D C -0.701 175.722 176.300 0.204 0.000 1.153 93 D CA 0.240 54.397 54.000 0.261 0.000 0.861 93 D CB 1.583 42.573 40.800 0.316 0.000 1.207 93 D HN 0.415 nan 8.370 nan 0.000 0.543 94 T N 1.479 116.149 114.554 0.194 0.000 2.896 94 T HA 0.873 5.223 4.350 0.000 0.000 0.297 94 T C -1.677 173.067 174.700 0.074 0.000 1.108 94 T CA -0.367 61.805 62.100 0.120 0.000 1.004 94 T CB 1.243 70.190 68.868 0.133 0.000 1.159 94 T HN 0.492 nan 8.240 nan 0.000 0.499 95 A N 1.775 124.576 122.820 -0.032 0.000 2.594 95 A HA 0.859 5.179 4.320 0.000 0.000 0.295 95 A C -1.046 176.403 177.584 -0.225 0.000 1.071 95 A CA -0.471 51.509 52.037 -0.095 0.000 0.685 95 A CB 1.335 20.268 19.000 -0.111 0.000 1.285 95 A HN 1.632 nan 8.150 nan 0.000 0.405 96 V N -2.053 117.673 119.914 -0.314 0.000 3.159 96 V HA 0.925 5.045 4.120 0.000 0.000 0.308 96 V C -0.517 175.165 176.094 -0.687 0.000 1.190 96 V CA -0.620 61.319 62.300 -0.602 0.000 1.037 96 V CB 1.457 33.168 31.823 -0.187 0.000 1.060 96 V HN 0.926 nan 8.190 nan 0.000 0.437 97 T N 1.772 115.680 114.554 -1.076 0.000 2.807 97 T HA 0.755 5.105 4.350 0.000 0.000 0.279 97 T C -0.688 173.892 174.700 -0.200 0.000 0.993 97 T CA -0.391 61.396 62.100 -0.523 0.000 0.970 97 T CB 1.540 70.132 68.868 -0.459 0.000 0.950 97 T HN 0.784 nan 8.240 nan 0.000 0.441 98 V N 3.359 123.211 119.914 -0.105 0.000 2.656 98 V HA 0.522 4.642 4.120 0.000 0.000 0.307 98 V C -0.026 176.007 176.094 -0.102 0.000 1.051 98 V CA -1.058 61.209 62.300 -0.055 0.000 0.893 98 V CB 2.029 33.825 31.823 -0.044 0.000 0.999 98 V HN 0.725 nan 8.190 nan 0.000 0.426 99 R N 3.443 123.855 120.500 -0.148 0.000 2.230 99 R HA 0.481 4.821 4.340 0.000 0.000 0.337 99 R C -0.768 175.420 176.300 -0.186 0.000 1.063 99 R CA -0.453 55.465 56.100 -0.303 0.000 0.935 99 R CB 0.944 30.991 30.300 -0.422 0.000 1.121 99 R HN 0.612 nan 8.270 nan 0.000 0.486 100 V N 4.917 124.739 119.914 -0.154 0.000 2.621 100 V HA -0.042 4.078 4.120 0.000 0.000 0.300 100 V C 1.512 177.556 176.094 -0.084 0.000 1.031 100 V CA 1.642 63.885 62.300 -0.095 0.000 1.210 100 V CB 0.373 32.152 31.823 -0.074 0.000 0.864 100 V HN 1.165 nan 8.190 nan 0.000 0.477 101 G N 3.948 112.713 108.800 -0.059 0.000 2.155 101 G HA2 -0.285 3.675 3.960 0.000 0.000 0.257 101 G HA3 -0.285 3.675 3.960 0.000 0.000 0.257 101 G C -0.132 174.738 174.900 -0.050 0.000 0.983 101 G CA 0.787 45.860 45.100 -0.045 0.000 0.676 101 G HN 0.611 nan 8.290 nan 0.000 0.528 102 M N -1.094 118.467 119.600 -0.066 0.000 2.704 102 M HA 0.568 5.048 4.480 0.000 0.000 0.284 102 M C -0.471 175.796 176.300 -0.054 0.000 1.275 102 M CA -1.087 54.175 55.300 -0.064 0.000 0.811 102 M CB 1.419 33.963 32.600 -0.093 0.000 1.741 102 M HN -0.067 nan 8.290 nan 0.000 0.458 103 E N 1.250 121.427 120.200 -0.038 0.000 2.312 103 E HA 0.198 4.548 4.350 0.000 0.000 0.259 103 E C -0.942 175.647 176.600 -0.020 0.000 1.122 103 E CA -0.355 56.033 56.400 -0.020 0.000 0.922 103 E CB 0.795 30.491 29.700 -0.007 0.000 1.109 103 E HN 0.523 nan 8.360 nan 0.000 0.442 104 E N 1.444 121.648 120.200 0.008 0.000 2.384 104 E HA -0.017 4.333 4.350 0.000 0.000 0.266 104 E C -0.551 176.070 176.600 0.035 0.000 1.012 104 E CA -0.321 56.099 56.400 0.033 0.000 0.901 104 E CB 0.507 30.237 29.700 0.051 0.000 0.967 104 E HN 0.354 nan 8.360 nan 0.000 0.435 105 D N 2.859 123.297 120.400 0.062 0.000 2.592 105 D HA 0.041 4.681 4.640 0.000 0.000 0.259 105 D C 0.783 177.132 176.300 0.080 0.000 1.144 105 D CA -0.417 53.631 54.000 0.080 0.000 1.080 105 D CB 0.300 41.170 40.800 0.116 0.000 1.225 105 D HN 0.448 nan 8.370 nan 0.000 0.619 106 E N -0.405 119.863 120.200 0.112 0.000 2.097 106 E HA -0.179 4.171 4.350 0.000 0.000 0.196 106 E C 1.930 178.534 176.600 0.006 0.000 1.000 106 E CA 0.827 57.324 56.400 0.161 0.000 0.804 106 E CB -0.515 29.384 29.700 0.330 0.000 0.740 106 E HN 0.434 nan 8.360 nan 0.000 0.454 107 L N 0.463 121.517 121.223 -0.282 0.000 2.046 107 L HA -0.100 4.240 4.340 0.000 0.000 0.208 107 L C 2.457 179.130 176.870 -0.330 0.000 1.077 107 L CA 1.622 55.947 54.840 -0.860 0.000 0.747 107 L CB -0.391 41.231 42.059 -0.729 0.000 0.896 107 L HN 0.020 nan 8.230 nan 0.000 0.432 108 M N -0.765 118.812 119.600 -0.038 0.000 2.132 108 M HA -0.199 4.281 4.480 0.000 0.000 0.263 108 M C 2.244 178.589 176.300 0.075 0.000 1.065 108 M CA 2.004 57.398 55.300 0.157 0.000 1.122 108 M CB -0.496 32.255 32.600 0.252 0.000 1.365 108 M HN 0.386 nan 8.290 nan 0.000 0.411 109 E N 0.725 120.918 120.200 -0.011 0.000 2.153 109 E HA -0.192 4.158 4.350 0.000 0.000 0.194 109 E C 1.930 178.496 176.600 -0.056 0.000 0.988 109 E CA 1.232 57.590 56.400 -0.070 0.000 0.811 109 E CB 0.046 29.737 29.700 -0.014 0.000 0.746 109 E HN 0.474 nan 8.360 nan 0.000 0.466 110 A N 1.382 124.196 122.820 -0.010 0.000 1.865 110 A HA -0.145 4.175 4.320 0.000 0.000 0.217 110 A C 2.446 180.040 177.584 0.017 0.000 1.191 110 A CA 2.015 54.080 52.037 0.047 0.000 0.623 110 A CB -0.943 18.122 19.000 0.109 0.000 0.826 110 A HN 0.431 nan 8.150 nan 0.000 0.444 111 A N -0.328 122.504 122.820 0.020 0.000 1.902 111 A HA -0.176 4.144 4.320 0.000 0.000 0.217 111 A C 2.160 179.752 177.584 0.013 0.000 1.181 111 A CA 2.072 54.160 52.037 0.084 0.000 0.623 111 A CB -0.488 18.637 19.000 0.209 0.000 0.818 111 A HN 0.578 nan 8.150 nan 0.000 0.443 112 K N -0.645 119.605 120.400 -0.251 0.000 2.057 112 K HA -0.172 4.148 4.320 0.000 0.000 0.207 112 K C 1.693 178.142 176.600 -0.253 0.000 1.049 112 K CA 1.551 57.481 56.287 -0.595 0.000 0.931 112 K CB -0.089 31.738 32.500 -1.122 0.000 0.714 112 K HN 0.343 nan 8.250 nan 0.000 0.440 113 E N 0.219 120.326 120.200 -0.155 0.000 2.208 113 E HA -0.085 4.265 4.350 0.000 0.000 0.193 113 E C 1.850 178.432 176.600 -0.030 0.000 0.988 113 E CA 0.911 57.266 56.400 -0.075 0.000 0.828 113 E CB -0.065 29.609 29.700 -0.042 0.000 0.763 113 E HN 0.429 nan 8.360 nan 0.000 0.478 114 A N 1.258 124.070 122.820 -0.012 0.000 1.902 114 A HA -0.149 4.171 4.320 0.000 0.000 0.217 114 A C 2.225 179.819 177.584 0.017 0.000 1.181 114 A CA 1.187 53.235 52.037 0.018 0.000 0.623 114 A CB -0.531 18.494 19.000 0.041 0.000 0.818 114 A HN 0.259 nan 8.150 nan 0.000 0.443 115 L N 0.427 121.655 121.223 0.009 0.000 2.046 115 L HA -0.145 4.195 4.340 0.000 0.000 0.208 115 L C 1.769 178.660 176.870 0.034 0.000 1.077 115 L CA 2.213 57.070 54.840 0.029 0.000 0.747 115 L CB -0.783 41.297 42.059 0.035 0.000 0.896 115 L HN 0.320 nan 8.230 nan 0.000 0.432 116 N N 0.283 118.988 118.700 0.008 0.000 2.142 116 N HA -0.110 4.630 4.740 0.000 0.000 0.186 116 N C 1.828 177.345 175.510 0.010 0.000 1.023 116 N CA 1.543 54.599 53.050 0.011 0.000 0.852 116 N CB -0.434 38.045 38.487 -0.014 0.000 0.998 116 N HN 0.534 nan 8.380 nan 0.000 0.424 117 A N 0.888 123.712 122.820 0.007 0.000 1.930 117 A HA 0.099 4.419 4.320 0.000 0.000 0.217 117 A C 2.332 179.925 177.584 0.014 0.000 1.175 117 A CA 1.666 53.708 52.037 0.008 0.000 0.627 117 A CB -0.602 18.403 19.000 0.009 0.000 0.815 117 A HN 0.307 nan 8.150 nan 0.000 0.443 118 A N -0.147 122.685 122.820 0.020 0.000 1.930 118 A HA -0.002 4.318 4.320 0.000 0.000 0.217 118 A C 2.041 179.635 177.584 0.016 0.000 1.175 118 A CA 1.398 53.447 52.037 0.020 0.000 0.627 118 A CB -0.503 18.513 19.000 0.026 0.000 0.815 118 A HN 0.485 nan 8.150 nan 0.000 0.443 119 I N -0.796 119.788 120.570 0.024 0.000 2.617 119 I HA -0.138 4.032 4.170 0.000 0.000 0.256 119 I C 2.685 178.809 176.117 0.011 0.000 1.167 119 I CA 1.180 62.494 61.300 0.023 0.000 1.469 119 I CB -0.091 37.930 38.000 0.035 0.000 1.098 119 I HN 0.392 nan 8.210 nan 0.000 0.436 120 S N 0.664 116.369 115.700 0.009 0.000 2.402 120 S HA -0.112 4.358 4.470 0.000 0.000 0.229 120 S C 1.892 176.494 174.600 0.002 0.000 1.021 120 S CA 1.613 59.815 58.200 0.003 0.000 0.974 120 S CB -0.140 63.061 63.200 0.002 0.000 0.800 120 S HN 0.394 nan 8.310 nan 0.000 0.484 121 V N -1.250 118.666 119.914 0.003 0.000 3.644 121 V HA 0.630 4.750 4.120 0.000 0.000 0.267 121 V C 0.778 176.870 176.094 -0.002 0.000 1.277 121 V CA 0.194 62.495 62.300 0.001 0.000 1.096 121 V CB -0.659 31.166 31.823 0.004 0.000 0.828 121 V HN 0.467 nan 8.190 nan 0.000 0.446 122 A N 3.061 125.878 122.820 -0.004 0.000 2.410 122 A HA 0.699 5.019 4.320 0.000 0.000 0.292 122 A C 0.495 178.079 177.584 0.000 0.000 1.232 122 A CA -0.143 51.887 52.037 -0.012 0.000 0.893 122 A CB -0.390 18.601 19.000 -0.015 0.000 1.131 122 A HN 0.899 nan 8.150 nan 0.000 0.530 123 R N 1.216 121.716 120.500 -0.001 0.000 2.733 123 R HA 0.717 5.057 4.340 0.000 0.000 0.272 123 R C -0.364 175.943 176.300 0.011 0.000 1.029 123 R CA -0.516 55.590 56.100 0.010 0.000 0.888 123 R CB 0.927 31.230 30.300 0.006 0.000 1.251 123 R HN 0.796 nan 8.270 nan 0.000 0.464 124 A N 0.448 123.279 122.820 0.019 0.000 2.546 124 A HA 0.421 4.741 4.320 0.000 0.000 0.243 124 A C 1.385 178.967 177.584 -0.002 0.000 1.063 124 A CA 1.191 53.237 52.037 0.016 0.000 0.757 124 A CB -0.758 18.253 19.000 0.020 0.000 0.991 124 A HN 1.584 nan 8.150 nan 0.000 0.503 125 G N 1.064 109.854 108.800 -0.017 0.000 2.232 125 G HA2 -0.169 3.791 3.960 0.000 0.000 0.226 125 G HA3 -0.169 3.791 3.960 0.000 0.000 0.226 125 G C 0.249 175.133 174.900 -0.028 0.000 0.996 125 G CA 0.045 45.130 45.100 -0.026 0.000 0.626 125 G HN 1.424 nan 8.290 nan 0.000 0.509 126 V N 1.687 121.587 119.914 -0.023 0.000 2.607 126 V HA 0.464 4.584 4.120 0.000 0.000 0.289 126 V C 0.633 176.713 176.094 -0.025 0.000 1.053 126 V CA -0.468 61.822 62.300 -0.018 0.000 0.996 126 V CB 1.613 33.429 31.823 -0.011 0.000 0.995 126 V HN 0.400 nan 8.190 nan 0.000 0.476 127 E N 2.680 122.875 120.200 -0.007 0.000 2.331 127 E HA 0.287 4.637 4.350 0.000 0.000 0.272 127 E C 0.875 177.484 176.600 0.015 0.000 1.036 127 E CA -0.390 56.013 56.400 0.005 0.000 0.864 127 E CB 1.461 31.173 29.700 0.021 0.000 1.035 127 E HN 0.513 nan 8.360 nan 0.000 0.408 128 I N 2.959 123.548 120.570 0.031 0.000 2.248 128 I HA -0.377 3.793 4.170 0.000 0.000 0.248 128 I C 2.444 178.562 176.117 0.002 0.000 1.107 128 I CA 1.503 62.798 61.300 -0.009 0.000 1.373 128 I CB -0.448 37.554 38.000 0.002 0.000 1.055 128 I HN 0.596 nan 8.210 nan 0.000 0.418 129 K N 0.572 120.976 120.400 0.007 0.000 2.228 129 K HA -0.234 4.086 4.320 0.000 0.000 0.205 129 K C 1.564 178.261 176.600 0.161 0.000 1.045 129 K CA 1.451 57.736 56.287 -0.002 0.000 0.931 129 K CB -0.341 32.105 32.500 -0.090 0.000 0.727 129 K HN 0.299 nan 8.250 nan 0.000 0.458 130 E N 1.333 121.603 120.200 0.116 0.000 2.150 130 E HA -0.064 4.286 4.350 0.000 0.000 0.193 130 E C 2.192 178.838 176.600 0.076 0.000 0.985 130 E CA 0.878 57.341 56.400 0.106 0.000 0.814 130 E CB -0.150 29.583 29.700 0.055 0.000 0.752 130 E HN 0.446 nan 8.360 nan 0.000 0.466 131 L N -0.299 120.951 121.223 0.045 0.000 2.072 131 L HA 0.007 4.347 4.340 0.000 0.000 0.205 131 L C 2.484 179.387 176.870 0.056 0.000 1.079 131 L CA 1.227 56.084 54.840 0.028 0.000 0.752 131 L CB -1.023 41.027 42.059 -0.015 0.000 0.906 131 L HN 0.147 nan 8.230 nan 0.000 0.436 132 G N 0.600 109.446 108.800 0.076 0.000 2.440 132 G HA2 -0.320 3.640 3.960 0.000 0.000 0.218 132 G HA3 -0.320 3.640 3.960 0.000 0.000 0.218 132 G C 1.689 176.677 174.900 0.147 0.000 1.154 132 G CA 0.963 46.123 45.100 0.100 0.000 0.767 132 G HN 0.187 nan 8.290 nan 0.000 0.552 133 K N 1.114 121.640 120.400 0.210 0.000 2.026 133 K HA 0.099 4.419 4.320 0.000 0.000 0.208 133 K C 2.717 179.351 176.600 0.056 0.000 1.048 133 K CA 1.621 57.991 56.287 0.139 0.000 0.929 133 K CB -0.728 31.808 32.500 0.060 0.000 0.713 133 K HN 0.180 nan 8.250 nan 0.000 0.439 134 A N 0.430 123.280 122.820 0.051 0.000 1.902 134 A HA -0.101 4.219 4.320 0.000 0.000 0.217 134 A C 2.279 179.886 177.584 0.038 0.000 1.181 134 A CA 1.736 53.791 52.037 0.030 0.000 0.623 134 A CB -0.654 18.361 19.000 0.025 0.000 0.818 134 A HN 0.343 nan 8.150 nan 0.000 0.443 135 I N -0.833 119.769 120.570 0.053 0.000 2.163 135 I HA -0.247 3.923 4.170 0.000 0.000 0.240 135 I C 2.570 178.727 176.117 0.067 0.000 1.081 135 I CA 1.806 63.142 61.300 0.059 0.000 1.353 135 I CB -0.324 37.717 38.000 0.068 0.000 1.054 135 I HN 0.507 nan 8.210 nan 0.000 0.407 136 E N 1.053 121.298 120.200 0.075 0.000 2.085 136 E HA -0.249 4.101 4.350 0.000 0.000 0.194 136 E C 1.964 178.597 176.600 0.055 0.000 0.994 136 E CA 1.354 57.799 56.400 0.074 0.000 0.801 136 E CB 0.072 29.824 29.700 0.087 0.000 0.743 136 E HN 0.406 nan 8.360 nan 0.000 0.453 137 N N 0.649 119.371 118.700 0.037 0.000 2.120 137 N HA -0.154 4.586 4.740 0.000 0.000 0.188 137 N C 1.649 177.177 175.510 0.030 0.000 1.024 137 N CA 1.034 54.095 53.050 0.019 0.000 0.852 137 N CB -0.199 38.288 38.487 -0.000 0.000 1.003 137 N HN 0.238 nan 8.380 nan 0.000 0.424 138 E N 0.817 121.040 120.200 0.039 0.000 2.110 138 E HA -0.058 4.292 4.350 0.000 0.000 0.193 138 E C 2.218 178.867 176.600 0.083 0.000 0.988 138 E CA 0.455 56.884 56.400 0.048 0.000 0.804 138 E CB -0.135 29.589 29.700 0.041 0.000 0.745 138 E HN 0.432 nan 8.360 nan 0.000 0.458 139 I N 0.562 121.191 120.570 0.099 0.000 2.193 139 I HA -0.233 3.937 4.170 0.000 0.000 0.240 139 I C 2.583 178.789 176.117 0.147 0.000 1.084 139 I CA 1.031 62.425 61.300 0.157 0.000 1.365 139 I CB -0.199 37.886 38.000 0.142 0.000 1.064 139 I HN -0.032 nan 8.210 nan 0.000 0.410 140 R N 0.689 121.238 120.500 0.081 0.000 2.115 140 R HA -0.140 4.200 4.340 0.000 0.000 0.230 140 R C 2.325 178.621 176.300 -0.007 0.000 1.111 140 R CA 0.825 56.945 56.100 0.033 0.000 0.976 140 R CB -0.304 30.009 30.300 0.023 0.000 0.870 140 R HN 0.265 nan 8.270 nan 0.000 0.445 141 K N 1.494 121.898 120.400 0.007 0.000 2.147 141 K HA -0.144 4.176 4.320 0.000 0.000 0.205 141 K C 1.476 178.058 176.600 -0.029 0.000 1.049 141 K CA 1.353 57.633 56.287 -0.012 0.000 0.936 141 K CB 0.095 32.595 32.500 0.001 0.000 0.722 141 K HN 0.093 nan 8.250 nan 0.000 0.446 142 R N -1.044 119.454 120.500 -0.003 0.000 2.310 142 R HA 0.044 4.384 4.340 0.000 0.000 0.202 142 R C 0.886 176.983 176.300 -0.338 0.000 0.933 142 R CA 0.542 56.625 56.100 -0.028 0.000 1.054 142 R CB 0.346 30.759 30.300 0.188 0.000 0.985 142 R HN 0.482 nan 8.270 nan 0.000 0.489 143 G N -0.272 108.324 108.800 -0.341 0.000 2.157 143 G HA2 -0.265 3.695 3.960 0.000 0.000 0.239 143 G HA3 -0.265 3.695 3.960 0.000 0.000 0.239 143 G C -0.004 174.484 174.900 -0.687 0.000 0.982 143 G CA -0.346 44.433 45.100 -0.535 0.000 0.650 143 G HN 0.219 nan 8.290 nan 0.000 0.527 144 F N 0.057 120.012 119.950 0.009 0.000 2.631 144 F HA 0.766 5.293 4.527 0.000 0.000 0.350 144 F C 0.732 176.540 175.800 0.013 0.000 1.080 144 F CA -1.069 56.936 58.000 0.009 0.000 1.026 144 F CB 1.231 40.240 39.000 0.014 0.000 1.347 144 F HN -0.205 nan 8.300 nan 0.000 0.501 145 K N 1.772 122.311 120.400 0.232 0.000 2.259 145 K HA 0.429 4.749 4.320 0.000 0.000 0.252 145 K C -2.870 173.803 176.600 0.123 0.000 0.936 145 K CA -1.836 54.529 56.287 0.130 0.000 0.810 145 K CB 2.104 34.654 32.500 0.083 0.000 1.143 145 K HN 0.188 nan 8.250 nan 0.000 0.427 146 P HA 0.284 nan 4.420 nan 0.000 0.284 146 P C -0.450 176.897 177.300 0.078 0.000 1.258 146 P CA -0.443 62.720 63.100 0.105 0.000 0.824 146 P CB 0.913 32.672 31.700 0.099 0.000 1.038 147 I N 2.760 123.382 120.570 0.086 0.000 2.396 147 I HA 0.003 4.173 4.170 0.000 0.000 0.289 147 I C 1.901 178.019 176.117 0.001 0.000 1.056 147 I CA -0.412 60.895 61.300 0.011 0.000 1.365 147 I CB 1.357 39.315 38.000 -0.070 0.000 1.407 147 I HN 0.188 nan 8.210 nan 0.000 0.509 148 V N 2.971 122.876 119.914 -0.014 0.000 3.217 148 V HA -0.050 4.070 4.120 0.000 0.000 0.264 148 V C 1.235 177.309 176.094 -0.033 0.000 1.135 148 V CA 1.140 63.434 62.300 -0.009 0.000 1.142 148 V CB -0.714 31.105 31.823 -0.005 0.000 0.754 148 V HN 0.963 nan 8.190 nan 0.000 0.484 149 N N 0.162 118.817 118.700 -0.075 0.000 2.235 149 N HA 0.295 5.035 4.740 0.000 0.000 0.231 149 N C -0.360 175.066 175.510 -0.140 0.000 1.177 149 N CA -0.159 52.836 53.050 -0.091 0.000 0.874 149 N CB 0.682 39.113 38.487 -0.093 0.000 1.097 149 N HN 0.521 nan 8.380 nan 0.000 0.518 150 L N 0.763 121.887 121.223 -0.164 0.000 2.470 150 L HA 0.512 4.852 4.340 0.000 0.000 0.268 150 L C -0.744 176.116 176.870 -0.018 0.000 0.964 150 L CA -0.323 54.374 54.840 -0.240 0.000 0.839 150 L CB 2.024 43.664 42.059 -0.698 0.000 1.276 150 L HN 0.327 nan 8.230 nan 0.000 0.403 151 S N 1.399 117.176 115.700 0.130 0.000 2.714 151 S HA 0.624 5.094 4.470 0.000 0.000 0.280 151 S C -0.211 174.578 174.600 0.315 0.000 1.200 151 S CA -0.275 58.076 58.200 0.252 0.000 0.900 151 S CB 0.950 64.245 63.200 0.159 0.000 1.235 151 S HN 0.675 nan 8.310 nan 0.000 0.512 152 G N -0.145 108.799 108.800 0.240 0.000 2.684 152 G HA2 0.556 4.516 3.960 0.000 0.000 0.255 152 G HA3 0.556 4.516 3.960 0.000 0.000 0.255 152 G C -0.460 174.598 174.900 0.262 0.000 1.219 152 G CA 0.202 45.419 45.100 0.194 0.000 0.901 152 G HN 1.524 nan 8.290 nan 0.000 0.548 153 H N -3.024 116.145 119.070 0.164 0.000 3.060 153 H HA 0.522 5.078 4.556 -0.000 0.000 0.330 153 H C -0.637 174.759 175.328 0.113 0.000 1.305 153 H CA -1.074 55.059 56.048 0.141 0.000 1.209 153 H CB 1.128 30.903 29.762 0.023 0.000 1.913 153 H HN 0.585 nan 8.280 nan 0.000 0.534 154 K N 1.723 122.146 120.400 0.037 0.000 2.295 154 K HA 0.420 4.740 4.320 0.000 0.000 0.270 154 K C -0.851 175.600 176.600 -0.248 0.000 1.011 154 K CA -0.313 55.669 56.287 -0.508 0.000 0.953 154 K CB 0.532 32.663 32.500 -0.614 0.000 0.956 154 K HN 0.592 nan 8.250 nan 0.000 0.477 155 I N 3.108 123.493 120.570 -0.308 0.000 2.465 155 I HA 0.284 4.454 4.170 0.000 0.000 0.291 155 I C -0.442 175.615 176.117 -0.100 0.000 1.014 155 I CA -0.613 60.615 61.300 -0.120 0.000 1.093 155 I CB 2.062 40.022 38.000 -0.067 0.000 1.267 155 I HN 0.704 nan 8.210 nan 0.000 0.431 156 E N 3.860 124.036 120.200 -0.040 0.000 2.410 156 E HA 0.413 4.763 4.350 0.000 0.000 0.269 156 E C -0.778 175.807 176.600 -0.024 0.000 0.937 156 E CA -1.187 55.206 56.400 -0.013 0.000 0.793 156 E CB 2.228 31.924 29.700 -0.006 0.000 1.314 156 E HN 0.396 nan 8.360 nan 0.000 0.447 157 R N 1.286 121.753 120.500 -0.054 0.000 2.494 157 R HA -0.117 4.223 4.340 0.000 0.000 0.291 157 R C -0.663 175.581 176.300 -0.093 0.000 0.953 157 R CA 0.684 56.633 56.100 -0.251 0.000 1.098 157 R CB -0.122 29.998 30.300 -0.300 0.000 0.911 157 R HN 0.657 nan 8.270 nan 0.000 0.407 158 Y N 0.695 120.887 120.300 -0.179 0.000 3.978 158 Y HA -0.325 4.225 4.550 -0.000 0.000 0.219 158 Y C -0.041 175.831 175.900 -0.047 0.000 1.153 158 Y CA 1.717 59.738 58.100 -0.131 0.000 1.718 158 Y CB -1.029 37.363 38.460 -0.113 0.000 1.541 158 Y HN 0.603 nan 8.280 nan 0.000 0.640 159 K N 0.194 120.635 120.400 0.068 0.000 2.740 159 K HA 0.336 4.656 4.320 0.000 0.000 0.246 159 K C 0.372 177.004 176.600 0.054 0.000 1.021 159 K CA -0.551 55.784 56.287 0.079 0.000 1.021 159 K CB 0.425 32.966 32.500 0.067 0.000 1.233 159 K HN 0.047 nan 8.250 nan 0.000 0.497 160 L N 2.794 124.060 121.223 0.071 0.000 2.042 160 L HA -0.052 4.288 4.340 0.000 0.000 0.210 160 L C -0.093 176.673 176.870 -0.174 0.000 1.076 160 L CA 2.055 56.898 54.840 0.006 0.000 0.749 160 L CB -0.268 41.814 42.059 0.039 0.000 0.893 160 L HN 0.627 nan 8.230 nan 0.000 0.432 161 H N -1.336 117.726 119.070 -0.014 0.000 2.725 161 H HA 0.508 5.064 4.556 -0.000 0.000 0.283 161 H C 0.924 176.261 175.328 0.015 0.000 1.110 161 H CA 0.210 56.255 56.048 -0.006 0.000 1.289 161 H CB 1.089 30.774 29.762 -0.128 0.000 1.400 161 H HN 0.158 nan 8.280 nan 0.000 0.493 162 A N 2.326 125.185 122.820 0.065 0.000 2.216 162 A HA 0.257 4.577 4.320 0.000 0.000 0.214 162 A C 2.008 179.606 177.584 0.023 0.000 1.160 162 A CA 1.309 53.358 52.037 0.018 0.000 0.725 162 A CB -0.241 18.724 19.000 -0.060 0.000 0.784 162 A HN 0.932 nan 8.150 nan 0.000 0.472 163 G N -1.059 107.774 108.800 0.056 0.000 2.981 163 G HA2 -0.153 3.807 3.960 0.000 0.000 0.199 163 G HA3 -0.153 3.807 3.960 0.000 0.000 0.199 163 G C 0.173 175.092 174.900 0.031 0.000 1.586 163 G CA -0.234 44.888 45.100 0.037 0.000 1.162 163 G HN 0.415 nan 8.290 nan 0.000 0.538 164 I N 3.211 123.772 120.570 -0.014 0.000 2.556 164 I HA 0.444 4.614 4.170 0.000 0.000 0.284 164 I C 1.021 177.206 176.117 0.113 0.000 1.114 164 I CA 0.497 61.775 61.300 -0.036 0.000 1.418 164 I CB 1.366 39.219 38.000 -0.245 0.000 1.394 164 I HN 0.532 nan 8.210 nan 0.000 0.552 165 S N 6.508 122.266 115.700 0.098 0.000 2.689 165 S HA 0.723 5.193 4.470 0.000 0.000 0.306 165 S C -0.546 174.108 174.600 0.090 0.000 1.104 165 S CA -0.879 57.413 58.200 0.153 0.000 0.973 165 S CB 1.906 65.186 63.200 0.133 0.000 1.121 165 S HN 0.462 nan 8.310 nan 0.000 0.523 166 I N 1.919 122.546 120.570 0.096 0.000 2.502 166 I HA 0.344 4.514 4.170 0.000 0.000 0.276 166 I C -2.615 173.538 176.117 0.060 0.000 1.057 166 I CA -2.311 59.005 61.300 0.026 0.000 1.163 166 I CB 1.476 39.468 38.000 -0.014 0.000 1.288 166 I HN 0.404 nan 8.210 nan 0.000 0.479 167 P HA 0.076 nan 4.420 nan 0.000 0.269 167 P C -0.197 177.144 177.300 0.069 0.000 1.217 167 P CA 0.176 63.308 63.100 0.054 0.000 0.783 167 P CB 0.550 32.265 31.700 0.024 0.000 0.898 168 N N 0.122 118.872 118.700 0.083 0.000 2.235 168 N HA 0.182 4.922 4.740 0.000 0.000 0.209 168 N C 0.098 175.661 175.510 0.089 0.000 1.122 168 N CA -0.129 52.979 53.050 0.097 0.000 0.845 168 N CB -0.189 38.375 38.487 0.128 0.000 1.004 168 N HN 0.408 nan 8.380 nan 0.000 0.499 169 I N -3.687 116.931 120.570 0.079 0.000 2.969 169 I HA 0.420 4.590 4.170 0.000 0.000 0.307 169 I C -1.162 175.020 176.117 0.110 0.000 1.149 169 I CA -1.387 59.969 61.300 0.093 0.000 1.008 169 I CB 1.371 39.413 38.000 0.069 0.000 1.232 169 I HN -0.169 nan 8.210 nan 0.000 0.435 170 Y N 3.993 124.300 120.300 0.012 0.000 2.402 170 Y HA 0.481 5.031 4.550 -0.000 0.000 0.333 170 Y C -0.401 175.498 175.900 -0.001 0.000 1.076 170 Y CA -0.017 58.084 58.100 0.003 0.000 1.299 170 Y CB 0.669 39.127 38.460 -0.004 0.000 1.197 170 Y HN 0.512 nan 8.280 nan 0.000 0.517 171 R N 8.375 128.506 120.500 -0.616 0.000 2.409 171 R HA 0.209 4.549 4.340 0.000 0.000 0.313 171 R C -2.014 173.835 176.300 -0.751 0.000 0.953 171 R CA -1.894 53.922 56.100 -0.474 0.000 0.849 171 R CB 1.431 31.608 30.300 -0.204 0.000 1.171 171 R HN 0.544 nan 8.270 nan 0.000 0.458 172 P HA -0.199 nan 4.420 nan 0.000 0.218 172 P C 0.207 177.234 177.300 -0.456 0.000 1.146 172 P CA 1.546 64.317 63.100 -0.548 0.000 0.820 172 P CB 0.222 31.689 31.700 -0.389 0.000 0.778 173 H N -1.390 117.594 119.070 -0.143 0.000 2.505 173 H HA 0.151 4.707 4.556 -0.000 0.000 0.289 173 H C 0.017 175.313 175.328 -0.054 0.000 1.052 173 H CA -0.349 55.658 56.048 -0.069 0.000 1.156 173 H CB -0.249 29.490 29.762 -0.038 0.000 1.507 173 H HN -0.022 nan 8.280 nan 0.000 0.548 174 D N 0.330 120.715 120.400 -0.024 0.000 2.845 174 D HA 0.015 4.655 4.640 0.000 0.000 0.235 174 D C 0.320 176.646 176.300 0.044 0.000 1.158 174 D CA 0.145 54.150 54.000 0.008 0.000 0.990 174 D CB -0.417 40.350 40.800 -0.054 0.000 1.094 174 D HN 0.515 nan 8.370 nan 0.000 0.486 175 N N -0.038 118.712 118.700 0.083 0.000 2.515 175 N HA -0.119 4.621 4.740 0.000 0.000 0.185 175 N C 0.355 175.917 175.510 0.085 0.000 1.109 175 N CA -0.156 52.939 53.050 0.075 0.000 0.903 175 N CB 0.113 38.647 38.487 0.078 0.000 0.969 175 N HN 0.342 nan 8.380 nan 0.000 0.450 176 Y N 2.207 122.519 120.300 0.019 0.000 2.721 176 Y HA -0.013 4.537 4.550 -0.000 0.000 0.329 176 Y C -0.096 175.811 175.900 0.012 0.000 1.211 176 Y CA -0.150 57.968 58.100 0.030 0.000 1.512 176 Y CB 0.376 38.866 38.460 0.049 0.000 1.249 176 Y HN -0.267 nan 8.280 nan 0.000 0.549 177 V N 8.410 127.998 119.914 -0.544 0.000 2.439 177 V HA 0.156 4.276 4.120 0.000 0.000 0.282 177 V C 0.107 175.947 176.094 -0.424 0.000 1.039 177 V CA -0.995 61.096 62.300 -0.349 0.000 0.913 177 V CB 1.133 32.817 31.823 -0.231 0.000 0.983 177 V HN 0.631 nan 8.190 nan 0.000 0.460 178 L N 5.134 126.292 121.223 -0.107 0.000 2.455 178 L HA 0.252 4.592 4.340 0.000 0.000 0.272 178 L C 0.117 177.013 176.870 0.043 0.000 1.174 178 L CA -0.013 54.866 54.840 0.065 0.000 0.869 178 L CB 0.021 42.099 42.059 0.032 0.000 1.130 178 L HN 0.578 nan 8.230 nan 0.000 0.474 179 K N 2.122 122.600 120.400 0.130 0.000 2.156 179 K HA 0.283 4.603 4.320 0.000 0.000 0.254 179 K C -0.458 176.206 176.600 0.107 0.000 0.950 179 K CA -0.746 55.590 56.287 0.081 0.000 0.849 179 K CB 1.285 33.830 32.500 0.074 0.000 1.100 179 K HN 0.531 nan 8.250 nan 0.000 0.434 180 E N 0.578 120.818 120.200 0.066 0.000 2.414 180 E HA 0.242 4.592 4.350 0.000 0.000 0.263 180 E C 0.486 177.126 176.600 0.066 0.000 1.000 180 E CA 0.134 56.572 56.400 0.062 0.000 0.914 180 E CB 0.303 30.025 29.700 0.037 0.000 0.948 180 E HN 0.677 nan 8.360 nan 0.000 0.444 181 G N 2.675 111.515 108.800 0.066 0.000 2.234 181 G HA2 -0.242 3.718 3.960 0.000 0.000 0.235 181 G HA3 -0.242 3.718 3.960 0.000 0.000 0.235 181 G C -0.210 174.730 174.900 0.068 0.000 0.997 181 G CA 0.040 45.173 45.100 0.054 0.000 0.623 181 G HN 0.655 nan 8.290 nan 0.000 0.514 182 D N 0.561 121.030 120.400 0.115 0.000 2.424 182 D HA 0.455 5.095 4.640 0.000 0.000 0.244 182 D C 0.431 176.778 176.300 0.079 0.000 1.134 182 D CA 0.319 54.390 54.000 0.119 0.000 0.881 182 D CB 1.587 42.604 40.800 0.361 0.000 1.191 182 D HN 0.241 nan 8.370 nan 0.000 0.445 183 V N 4.027 123.877 119.914 -0.106 0.000 2.357 183 V HA 0.441 4.561 4.120 0.000 0.000 0.284 183 V C -0.373 175.551 176.094 -0.283 0.000 1.018 183 V CA -0.645 61.606 62.300 -0.082 0.000 0.841 183 V CB 0.484 32.276 31.823 -0.052 0.000 0.991 183 V HN 0.332 nan 8.190 nan 0.000 0.437 184 F N 2.186 122.128 119.950 -0.015 0.000 2.577 184 F HA 0.826 5.353 4.527 0.000 0.000 0.318 184 F C 0.313 176.041 175.800 -0.121 0.000 1.065 184 F CA -0.681 57.275 58.000 -0.075 0.000 0.929 184 F CB 2.146 41.126 39.000 -0.034 0.000 1.237 184 F HN 0.515 nan 8.300 nan 0.000 0.468 185 A N 3.390 126.170 122.820 -0.068 0.000 2.318 185 A HA 0.810 5.130 4.320 0.000 0.000 0.324 185 A C -0.951 176.592 177.584 -0.068 0.000 1.170 185 A CA -0.537 51.409 52.037 -0.153 0.000 0.810 185 A CB 0.414 19.130 19.000 -0.474 0.000 1.198 185 A HN 0.677 nan 8.150 nan 0.000 0.484 186 I N 2.034 122.619 120.570 0.025 0.000 2.330 186 I HA 0.292 4.462 4.170 0.000 0.000 0.289 186 I C -0.283 175.860 176.117 0.044 0.000 1.001 186 I CA -0.005 61.322 61.300 0.044 0.000 1.193 186 I CB 1.539 39.573 38.000 0.057 0.000 1.345 186 I HN 0.701 nan 8.210 nan 0.000 0.461 187 E N 7.678 127.917 120.200 0.065 0.000 2.795 187 E HA 0.296 4.646 4.350 0.000 0.000 0.226 187 E C -2.539 174.070 176.600 0.015 0.000 1.088 187 E CA -1.787 54.624 56.400 0.020 0.000 0.812 187 E CB 1.238 31.009 29.700 0.119 0.000 1.328 187 E HN 0.289 nan 8.360 nan 0.000 0.410 188 P HA 0.072 nan 4.420 nan 0.000 0.271 188 P C -1.027 176.227 177.300 -0.076 0.000 1.216 188 P CA 0.145 63.265 63.100 0.033 0.000 0.771 188 P CB 0.343 32.068 31.700 0.041 0.000 0.864 189 F N 2.287 122.258 119.950 0.035 0.000 2.477 189 F HA 0.615 5.142 4.527 -0.000 0.000 0.335 189 F C 0.286 176.090 175.800 0.008 0.000 1.130 189 F CA -0.380 57.625 58.000 0.008 0.000 0.948 189 F CB 1.422 40.415 39.000 -0.013 0.000 1.154 189 F HN 0.211 nan 8.300 nan 0.000 0.439 190 A N 2.570 125.475 122.820 0.143 0.000 2.365 190 A HA 0.842 5.162 4.320 0.000 0.000 0.318 190 A C -0.506 177.091 177.584 0.022 0.000 1.091 190 A CA -0.535 51.549 52.037 0.078 0.000 0.763 190 A CB 1.850 20.857 19.000 0.012 0.000 1.248 190 A HN 0.630 nan 8.150 nan 0.000 0.442 191 T N 0.044 114.622 114.554 0.039 0.000 2.812 191 T HA 0.537 4.887 4.350 0.000 0.000 0.294 191 T C 0.268 175.015 174.700 0.078 0.000 1.159 191 T CA 0.109 62.209 62.100 -0.000 0.000 1.008 191 T CB 0.916 69.788 68.868 0.007 0.000 1.289 191 T HN 1.004 nan 8.240 nan 0.000 0.514 192 I N -0.678 119.920 120.570 0.047 0.000 4.018 192 I HA 0.528 4.698 4.170 0.000 0.000 0.337 192 I C 1.077 177.228 176.117 0.057 0.000 1.327 192 I CA -0.562 60.810 61.300 0.121 0.000 1.100 192 I CB -0.224 37.835 38.000 0.098 0.000 1.025 192 I HN 0.514 nan 8.210 nan 0.000 0.396 193 G N 1.202 110.017 108.800 0.025 0.000 2.928 193 G HA2 0.438 4.398 3.960 0.000 0.000 0.163 193 G HA3 0.438 4.398 3.960 0.000 0.000 0.163 193 G C 1.084 175.993 174.900 0.015 0.000 1.573 193 G CA 0.368 45.473 45.100 0.009 0.000 1.084 193 G HN 0.256 nan 8.290 nan 0.000 0.569 194 A N -2.223 120.598 122.820 0.002 0.000 1.975 194 A HA 0.461 4.781 4.320 0.000 0.000 0.215 194 A C 1.733 179.321 177.584 0.007 0.000 1.170 194 A CA 1.732 53.770 52.037 0.002 0.000 0.656 194 A CB -0.335 18.660 19.000 -0.007 0.000 0.821 194 A HN 2.278 nan 8.150 nan 0.000 0.449 195 G N -1.335 107.466 108.800 0.001 0.000 2.237 195 G HA2 -0.049 3.911 3.960 0.000 0.000 0.153 195 G HA3 -0.049 3.911 3.960 0.000 0.000 0.153 195 G C -0.285 174.601 174.900 -0.022 0.000 1.039 195 G CA 0.248 45.351 45.100 0.004 0.000 0.719 195 G HN 0.896 nan 8.290 nan 0.000 0.491 196 Q N -0.562 119.212 119.800 -0.043 0.000 2.386 196 Q HA 0.592 4.932 4.340 0.000 0.000 0.274 196 Q C -0.465 175.482 176.000 -0.088 0.000 1.011 196 Q CA -0.590 55.173 55.803 -0.067 0.000 0.867 196 Q CB 2.953 31.662 28.738 -0.049 0.000 1.409 196 Q HN 1.015 nan 8.270 nan 0.000 0.395 197 V N 0.860 120.700 119.914 -0.124 0.000 2.732 197 V HA 0.768 4.888 4.120 0.000 0.000 0.310 197 V C -0.393 175.636 176.094 -0.109 0.000 1.053 197 V CA -0.613 61.607 62.300 -0.133 0.000 0.957 197 V CB 1.600 33.298 31.823 -0.207 0.000 1.018 197 V HN 0.791 nan 8.190 nan 0.000 0.452 198 I N 1.092 121.607 120.570 -0.090 0.000 2.785 198 I HA 0.479 4.649 4.170 0.000 0.000 0.302 198 I C -0.041 176.037 176.117 -0.066 0.000 1.069 198 I CA -0.675 60.582 61.300 -0.072 0.000 1.045 198 I CB 2.545 40.513 38.000 -0.054 0.000 1.236 198 I HN 0.761 nan 8.210 nan 0.000 0.429 199 E N 3.654 123.818 120.200 -0.059 0.000 2.338 199 E HA 0.407 4.757 4.350 0.000 0.000 0.272 199 E C -1.018 175.557 176.600 -0.041 0.000 1.029 199 E CA -0.264 56.106 56.400 -0.050 0.000 0.872 199 E CB 1.647 31.313 29.700 -0.057 0.000 1.015 199 E HN 0.372 nan 8.360 nan 0.000 0.417 200 V N 0.276 120.171 119.914 -0.032 0.000 3.114 200 V HA 0.564 4.684 4.120 0.000 0.000 0.308 200 V C -2.825 173.253 176.094 -0.026 0.000 1.168 200 V CA -2.863 59.422 62.300 -0.025 0.000 1.015 200 V CB 1.634 33.450 31.823 -0.013 0.000 1.050 200 V HN 0.442 nan 8.190 nan 0.000 0.433 201 P HA 0.421 nan 4.420 nan 0.000 0.272 201 P C -2.553 174.739 177.300 -0.014 0.000 1.223 201 P CA -0.611 62.463 63.100 -0.043 0.000 0.784 201 P CB 0.085 31.759 31.700 -0.044 0.000 0.923 202 P HA 0.270 nan 4.420 nan 0.000 0.289 202 P C -1.035 176.165 177.300 -0.168 0.000 1.300 202 P CA -0.422 62.602 63.100 -0.126 0.000 0.828 202 P CB 0.859 32.443 31.700 -0.193 0.000 1.235 203 T N 1.314 115.727 114.554 -0.236 0.000 2.738 203 T HA 0.334 4.684 4.350 0.000 0.000 0.298 203 T C 0.958 175.431 174.700 -0.377 0.000 0.962 203 T CA -0.234 61.663 62.100 -0.339 0.000 0.972 203 T CB -0.074 68.556 68.868 -0.396 0.000 0.928 203 T HN 0.235 nan 8.240 nan 0.000 0.474 204 L N 3.211 124.226 121.223 -0.348 0.000 2.731 204 L HA 0.483 4.823 4.340 0.000 0.000 0.240 204 L C 0.101 176.826 176.870 -0.241 0.000 1.120 204 L CA 0.238 54.937 54.840 -0.234 0.000 0.913 204 L CB 0.220 42.121 42.059 -0.264 0.000 1.213 204 L HN 0.499 nan 8.230 nan 0.000 0.515 205 I N -1.356 118.939 120.570 -0.458 0.000 2.647 205 I HA 0.399 4.569 4.170 0.000 0.000 0.295 205 I C -1.255 174.445 176.117 -0.695 0.000 1.078 205 I CA -0.676 60.335 61.300 -0.482 0.000 1.048 205 I CB 2.333 40.054 38.000 -0.464 0.000 1.239 205 I HN -0.192 nan 8.210 nan 0.000 0.421 206 Y N 4.242 124.183 120.300 -0.598 0.000 2.615 206 Y HA 0.708 5.258 4.550 0.000 0.000 0.341 206 Y C -0.427 175.067 175.900 -0.676 0.000 1.089 206 Y CA -0.882 56.886 58.100 -0.554 0.000 1.049 206 Y CB 2.450 40.510 38.460 -0.667 0.000 1.296 206 Y HN 0.408 nan 8.280 nan 0.000 0.470 207 M N 1.626 121.246 119.600 0.033 0.000 2.371 207 M HA 0.361 4.841 4.480 0.000 0.000 0.287 207 M C -1.920 174.640 176.300 0.432 0.000 1.149 207 M CA -0.828 54.610 55.300 0.231 0.000 0.929 207 M CB 1.708 34.453 32.600 0.242 0.000 1.683 207 M HN 0.751 nan 8.290 nan 0.000 0.470 208 Y N 4.376 124.940 120.300 0.440 0.000 2.511 208 Y HA 0.325 4.875 4.550 0.000 0.000 0.332 208 Y C -0.469 175.573 175.900 0.237 0.000 1.177 208 Y CA 0.539 58.838 58.100 0.332 0.000 1.422 208 Y CB 0.705 39.339 38.460 0.290 0.000 1.271 208 Y HN 0.547 nan 8.280 nan 0.000 0.550 209 V N 5.379 124.994 119.914 -0.497 0.000 3.050 209 V HA 0.263 4.383 4.120 0.000 0.000 0.223 209 V C -0.004 175.660 176.094 -0.716 0.000 1.162 209 V CA 0.501 62.563 62.300 -0.397 0.000 1.247 209 V CB 0.047 31.807 31.823 -0.104 0.000 1.125 209 V HN 0.766 nan 8.190 nan 0.000 0.508 210 R N 0.178 120.289 120.500 -0.648 0.000 2.808 210 R HA 0.543 4.883 4.340 0.000 0.000 0.272 210 R C -1.467 174.712 176.300 -0.202 0.000 0.995 210 R CA -0.739 55.125 56.100 -0.392 0.000 0.917 210 R CB 1.621 31.823 30.300 -0.164 0.000 1.217 210 R HN 0.052 nan 8.270 nan 0.000 0.471 211 D N 2.221 122.638 120.400 0.028 0.000 2.741 211 D HA 0.131 4.771 4.640 0.000 0.000 0.233 211 D C -0.077 176.247 176.300 0.040 0.000 1.160 211 D CA -0.314 53.766 54.000 0.134 0.000 1.003 211 D CB 0.469 41.373 40.800 0.172 0.000 1.064 211 D HN 0.451 nan 8.370 nan 0.000 0.503 212 V N 0.549 120.467 119.914 0.007 0.000 2.785 212 V HA 0.632 4.752 4.120 0.000 0.000 0.300 212 V C -2.243 173.839 176.094 -0.020 0.000 1.062 212 V CA -1.807 60.483 62.300 -0.017 0.000 1.029 212 V CB 0.800 32.600 31.823 -0.038 0.000 1.024 212 V HN 0.113 nan 8.190 nan 0.000 0.477 213 P HA 0.347 nan 4.420 nan 0.000 0.267 213 P C -0.910 176.362 177.300 -0.047 0.000 1.205 213 P CA 0.071 63.147 63.100 -0.040 0.000 0.765 213 P CB 0.806 32.484 31.700 -0.035 0.000 0.828 214 V N 5.411 125.286 119.914 -0.065 0.000 2.409 214 V HA 0.224 4.344 4.120 0.000 0.000 0.290 214 V C 1.124 177.172 176.094 -0.076 0.000 1.017 214 V CA -0.495 61.766 62.300 -0.066 0.000 0.841 214 V CB 1.711 33.492 31.823 -0.070 0.000 1.003 214 V HN 0.355 nan 8.190 nan 0.000 0.426 215 R N 2.662 123.130 120.500 -0.052 0.000 2.092 215 R HA 0.039 4.379 4.340 0.000 0.000 0.231 215 R C 0.683 176.961 176.300 -0.037 0.000 1.119 215 R CA 0.699 56.773 56.100 -0.043 0.000 0.970 215 R CB -0.198 30.085 30.300 -0.028 0.000 0.864 215 R HN 0.577 nan 8.270 nan 0.000 0.440 216 V N 1.647 121.544 119.914 -0.030 0.000 2.450 216 V HA 0.033 4.153 4.120 0.000 0.000 0.281 216 V C 1.515 177.603 176.094 -0.010 0.000 1.019 216 V CA 0.220 62.515 62.300 -0.008 0.000 1.062 216 V CB 0.550 32.373 31.823 -0.001 0.000 0.979 216 V HN 0.330 nan 8.190 nan 0.000 0.477 217 A N 4.041 126.882 122.820 0.036 0.000 1.859 217 A HA -0.273 4.047 4.320 0.000 0.000 0.217 217 A C 2.111 179.829 177.584 0.224 0.000 1.198 217 A CA 2.239 54.347 52.037 0.119 0.000 0.629 217 A CB -0.582 18.566 19.000 0.248 0.000 0.830 217 A HN 0.868 nan 8.150 nan 0.000 0.446 218 Q N -0.994 118.914 119.800 0.180 0.000 2.152 218 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 218 Q C 2.175 178.248 176.000 0.121 0.000 0.985 218 Q CA 1.773 57.676 55.803 0.167 0.000 0.863 218 Q CB -0.318 28.475 28.738 0.092 0.000 0.904 218 Q HN 0.674 nan 8.270 nan 0.000 0.422 219 A N 0.596 123.450 122.820 0.057 0.000 1.930 219 A HA -0.152 4.168 4.320 0.000 0.000 0.215 219 A C 1.983 179.559 177.584 -0.013 0.000 1.176 219 A CA 1.243 53.294 52.037 0.023 0.000 0.632 219 A CB -0.512 18.490 19.000 0.004 0.000 0.819 219 A HN 0.404 nan 8.150 nan 0.000 0.445 220 R N -1.258 119.190 120.500 -0.088 0.000 2.081 220 R HA -0.120 4.220 4.340 0.000 0.000 0.235 220 R C 1.570 177.693 176.300 -0.294 0.000 1.131 220 R CA 2.014 57.973 56.100 -0.235 0.000 0.960 220 R CB -0.464 29.598 30.300 -0.396 0.000 0.856 220 R HN 0.462 nan 8.270 nan 0.000 0.436 221 F N 0.035 119.979 119.950 -0.011 0.000 2.367 221 F HA -0.028 4.499 4.527 0.000 0.000 0.298 221 F C 1.954 177.735 175.800 -0.032 0.000 1.094 221 F CA 0.193 58.179 58.000 -0.023 0.000 1.409 221 F CB -0.124 38.861 39.000 -0.025 0.000 1.064 221 F HN 0.097 nan 8.300 nan 0.000 0.528 222 L N -0.042 121.257 121.223 0.126 0.000 2.093 222 L HA -0.130 4.210 4.340 0.000 0.000 0.208 222 L C 2.044 178.929 176.870 0.024 0.000 1.085 222 L CA 1.448 56.325 54.840 0.062 0.000 0.755 222 L CB -0.798 41.292 42.059 0.052 0.000 0.904 222 L HN 0.159 nan 8.230 nan 0.000 0.435 223 L N 0.027 121.265 121.223 0.025 0.000 2.056 223 L HA -0.009 4.331 4.340 0.000 0.000 0.207 223 L C 2.497 179.353 176.870 -0.023 0.000 1.078 223 L CA 2.022 56.885 54.840 0.038 0.000 0.749 223 L CB -1.104 40.989 42.059 0.057 0.000 0.901 223 L HN 0.260 nan 8.230 nan 0.000 0.433 224 A N -0.694 122.106 122.820 -0.033 0.000 1.972 224 A HA -0.244 4.076 4.320 0.000 0.000 0.219 224 A C 2.442 179.972 177.584 -0.089 0.000 1.169 224 A CA 1.909 53.912 52.037 -0.055 0.000 0.635 224 A CB -0.575 18.424 19.000 -0.001 0.000 0.810 224 A HN 0.518 nan 8.150 nan 0.000 0.446 225 K N -0.226 120.133 120.400 -0.069 0.000 1.984 225 K HA -0.072 4.248 4.320 0.000 0.000 0.209 225 K C 1.863 178.310 176.600 -0.255 0.000 1.046 225 K CA 1.548 57.754 56.287 -0.134 0.000 0.934 225 K CB -0.332 32.115 32.500 -0.088 0.000 0.717 225 K HN 0.459 nan 8.250 nan 0.000 0.438 226 I N 1.542 121.978 120.570 -0.224 0.000 2.151 226 I HA -0.345 3.825 4.170 0.000 0.000 0.243 226 I C 2.665 178.615 176.117 -0.280 0.000 1.080 226 I CA 1.456 62.594 61.300 -0.269 0.000 1.339 226 I CB -0.329 37.570 38.000 -0.168 0.000 1.039 226 I HN 0.294 nan 8.210 nan 0.000 0.409 227 K N 0.990 121.182 120.400 -0.347 0.000 2.074 227 K HA -0.214 4.106 4.320 0.000 0.000 0.209 227 K C 2.274 178.644 176.600 -0.384 0.000 1.048 227 K CA 1.684 57.619 56.287 -0.587 0.000 0.926 227 K CB -0.029 32.098 32.500 -0.622 0.000 0.713 227 K HN 0.277 nan 8.250 nan 0.000 0.444 228 R N -0.329 119.993 120.500 -0.296 0.000 2.173 228 R HA -0.028 4.312 4.340 0.000 0.000 0.208 228 R C 2.144 178.287 176.300 -0.262 0.000 1.035 228 R CA 0.774 56.730 56.100 -0.241 0.000 1.004 228 R CB 0.123 30.311 30.300 -0.187 0.000 0.917 228 R HN 0.358 nan 8.270 nan 0.000 0.462 229 E N -0.344 119.618 120.200 -0.396 0.000 2.086 229 E HA -0.106 4.244 4.350 0.000 0.000 0.190 229 E C 0.750 177.075 176.600 -0.458 0.000 0.975 229 E CA 0.907 56.977 56.400 -0.549 0.000 0.813 229 E CB 0.262 29.389 29.700 -0.955 0.000 0.768 229 E HN 0.259 nan 8.360 nan 0.000 0.457 230 Y N -0.635 119.632 120.300 -0.055 0.000 2.498 230 Y HA 0.334 4.884 4.550 0.000 0.000 0.259 230 Y C 1.447 177.398 175.900 0.085 0.000 1.086 230 Y CA 0.297 58.447 58.100 0.084 0.000 1.287 230 Y CB 0.218 38.766 38.460 0.148 0.000 1.146 230 Y HN 0.208 nan 8.280 nan 0.000 0.523 231 G N 1.012 109.855 108.800 0.073 0.000 2.583 231 G HA2 -0.393 3.567 3.960 0.000 0.000 0.292 231 G HA3 -0.393 3.567 3.960 0.000 0.000 0.292 231 G C 1.059 176.081 174.900 0.203 0.000 1.203 231 G CA 1.136 46.241 45.100 0.008 0.000 0.987 231 G HN 0.469 nan 8.290 nan 0.000 0.554 232 T N -0.982 113.704 114.554 0.219 0.000 3.188 232 T HA 0.588 4.938 4.350 0.000 0.000 0.250 232 T C 0.514 175.382 174.700 0.279 0.000 1.077 232 T CA 0.542 62.820 62.100 0.298 0.000 0.967 232 T CB 0.182 69.184 68.868 0.223 0.000 1.006 232 T HN 0.468 nan 8.240 nan 0.000 0.552 233 L N 2.071 123.478 121.223 0.307 0.000 2.325 233 L HA 0.551 4.891 4.340 0.000 0.000 0.279 233 L C -2.366 174.712 176.870 0.346 0.000 1.054 233 L CA -2.488 52.529 54.840 0.294 0.000 0.804 233 L CB 1.071 43.297 42.059 0.279 0.000 1.200 233 L HN -0.097 nan 8.230 nan 0.000 0.436 234 P HA 0.122 nan 4.420 nan 0.000 0.267 234 P C -1.256 176.081 177.300 0.062 0.000 1.200 234 P CA 0.248 63.369 63.100 0.034 0.000 0.772 234 P CB 0.280 31.902 31.700 -0.130 0.000 0.855 235 F N -0.329 119.481 119.950 -0.234 0.000 2.613 235 F HA 0.853 5.380 4.527 0.000 0.000 0.314 235 F C -0.870 174.539 175.800 -0.652 0.000 1.075 235 F CA -1.823 55.791 58.000 -0.643 0.000 0.945 235 F CB 0.945 39.418 39.000 -0.877 0.000 1.310 235 F HN 0.276 nan 8.300 nan 0.000 0.467 236 A N 1.292 123.537 122.820 -0.959 0.000 2.303 236 A HA 0.399 4.719 4.320 0.000 0.000 0.317 236 A C 0.016 177.565 177.584 -0.058 0.000 1.149 236 A CA -0.590 51.080 52.037 -0.613 0.000 0.822 236 A CB 0.261 18.673 19.000 -0.980 0.000 1.131 236 A HN 1.052 nan 8.150 nan 0.000 0.493 237 Y N 2.041 122.344 120.300 0.004 0.000 2.207 237 Y HA -0.252 4.298 4.550 0.000 0.000 0.287 237 Y C 2.316 178.303 175.900 0.144 0.000 1.156 237 Y CA 2.583 60.772 58.100 0.147 0.000 1.182 237 Y CB -0.130 38.415 38.460 0.141 0.000 0.979 237 Y HN 0.808 nan 8.280 nan 0.000 0.521 238 R N -0.704 119.854 120.500 0.097 0.000 2.105 238 R HA -0.217 4.123 4.340 0.000 0.000 0.239 238 R C 1.694 178.127 176.300 0.222 0.000 1.135 238 R CA 2.021 58.193 56.100 0.119 0.000 0.967 238 R CB -0.735 29.673 30.300 0.179 0.000 0.861 238 R HN 0.438 nan 8.270 nan 0.000 0.442 239 W N 0.369 121.708 121.300 0.065 0.000 2.525 239 W HA -0.009 4.651 4.660 0.000 0.000 0.259 239 W C 1.404 177.967 176.519 0.074 0.000 1.253 239 W CA 0.568 57.968 57.345 0.091 0.000 1.262 239 W CB -0.236 29.302 29.460 0.131 0.000 1.122 239 W HN 0.193 nan 8.180 nan 0.000 0.607 240 L N -0.952 120.392 121.223 0.203 0.000 2.701 240 L HA 0.100 4.440 4.340 0.000 0.000 0.238 240 L C 2.172 179.005 176.870 -0.061 0.000 1.106 240 L CA 0.067 54.955 54.840 0.080 0.000 0.898 240 L CB -0.491 41.614 42.059 0.076 0.000 1.188 240 L HN -0.172 nan 8.230 nan 0.000 0.508 241 Q N 0.627 120.334 119.800 -0.154 0.000 2.268 241 Q HA -0.188 4.152 4.340 0.000 0.000 0.210 241 Q C 1.070 177.042 176.000 -0.047 0.000 0.988 241 Q CA 1.226 56.927 55.803 -0.170 0.000 0.883 241 Q CB 0.012 28.671 28.738 -0.131 0.000 0.911 241 Q HN 0.495 nan 8.270 nan 0.000 0.430 242 N N -0.023 118.674 118.700 -0.005 0.000 2.280 242 N HA -0.022 4.718 4.740 0.000 0.000 0.192 242 N C 0.128 175.639 175.510 0.002 0.000 1.109 242 N CA 0.389 53.443 53.050 0.007 0.000 0.855 242 N CB 0.508 39.007 38.487 0.019 0.000 0.974 242 N HN 0.202 nan 8.380 nan 0.000 0.482 243 D N 0.547 120.945 120.400 -0.002 0.000 2.183 243 D HA 0.057 4.697 4.640 0.000 0.000 0.205 243 D C 1.058 177.354 176.300 -0.006 0.000 0.962 243 D CA 0.838 54.835 54.000 -0.004 0.000 0.849 243 D CB 0.473 41.275 40.800 0.003 0.000 0.978 243 D HN 0.375 nan 8.370 nan 0.000 0.488 244 M N -1.978 117.619 119.600 -0.005 0.000 2.682 244 M HA 0.534 5.014 4.480 0.000 0.000 0.272 244 M C -3.000 173.306 176.300 0.010 0.000 1.232 244 M CA -1.947 53.355 55.300 0.003 0.000 0.849 244 M CB 2.049 34.655 32.600 0.010 0.000 1.695 244 M HN -0.451 nan 8.290 nan 0.000 0.481 245 P HA -0.016 nan 4.420 nan 0.000 0.263 245 P C 0.247 177.575 177.300 0.047 0.000 1.175 245 P CA 0.318 63.436 63.100 0.030 0.000 0.761 245 P CB 0.504 32.221 31.700 0.028 0.000 0.794 246 E N 2.831 123.069 120.200 0.064 0.000 2.065 246 E HA -0.260 4.090 4.350 0.000 0.000 0.201 246 E C 2.011 178.680 176.600 0.115 0.000 1.016 246 E CA 2.168 58.636 56.400 0.114 0.000 0.818 246 E CB -0.717 29.061 29.700 0.129 0.000 0.749 246 E HN 0.655 nan 8.360 nan 0.000 0.453 247 G N 0.567 109.412 108.800 0.076 0.000 2.491 247 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 247 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 247 G C 1.520 176.454 174.900 0.057 0.000 1.180 247 G CA 1.204 46.339 45.100 0.058 0.000 0.774 247 G HN 0.384 nan 8.290 nan 0.000 0.562 248 Q N -0.512 119.318 119.800 0.050 0.000 2.084 248 Q HA -0.045 4.296 4.340 0.000 0.000 0.202 248 Q C 2.539 178.573 176.000 0.056 0.000 0.978 248 Q CA 1.087 56.917 55.803 0.045 0.000 0.844 248 Q CB -0.318 28.442 28.738 0.036 0.000 0.898 248 Q HN 0.415 nan 8.270 nan 0.000 0.426 249 L N 1.515 122.782 121.223 0.073 0.000 2.012 249 L HA -0.204 4.136 4.340 0.000 0.000 0.210 249 L C 1.928 178.879 176.870 0.135 0.000 1.073 249 L CA 1.892 56.788 54.840 0.093 0.000 0.748 249 L CB -0.302 41.808 42.059 0.086 0.000 0.891 249 L HN 0.008 nan 8.230 nan 0.000 0.431 250 K N -1.016 119.482 120.400 0.163 0.000 2.057 250 K HA -0.189 4.131 4.320 0.000 0.000 0.207 250 K C 1.995 178.626 176.600 0.052 0.000 1.049 250 K CA 1.585 57.940 56.287 0.113 0.000 0.931 250 K CB -0.429 32.107 32.500 0.059 0.000 0.714 250 K HN 0.248 nan 8.250 nan 0.000 0.440 251 L N 0.751 121.999 121.223 0.043 0.000 2.156 251 L HA 0.011 4.351 4.340 0.000 0.000 0.208 251 L C 2.089 178.970 176.870 0.019 0.000 1.095 251 L CA 1.340 56.194 54.840 0.024 0.000 0.770 251 L CB -0.496 41.576 42.059 0.022 0.000 0.914 251 L HN 0.077 nan 8.230 nan 0.000 0.439 252 A N -0.573 122.263 122.820 0.026 0.000 1.898 252 A HA -0.132 4.188 4.320 0.000 0.000 0.216 252 A C 2.235 179.817 177.584 -0.003 0.000 1.181 252 A CA 1.783 53.832 52.037 0.019 0.000 0.620 252 A CB -0.749 18.270 19.000 0.032 0.000 0.819 252 A HN 0.455 nan 8.150 nan 0.000 0.442 253 L N -0.734 120.473 121.223 -0.026 0.000 2.046 253 L HA -0.186 4.154 4.340 0.000 0.000 0.208 253 L C 2.591 179.435 176.870 -0.045 0.000 1.077 253 L CA 1.759 56.530 54.840 -0.115 0.000 0.747 253 L CB -0.348 41.533 42.059 -0.296 0.000 0.896 253 L HN 0.332 nan 8.230 nan 0.000 0.432 254 K N 0.053 120.452 120.400 -0.002 0.000 2.063 254 K HA -0.158 4.162 4.320 0.000 0.000 0.208 254 K C 1.952 178.549 176.600 -0.005 0.000 1.048 254 K CA 2.098 58.393 56.287 0.013 0.000 0.928 254 K CB -0.639 31.867 32.500 0.009 0.000 0.713 254 K HN 0.143 nan 8.250 nan 0.000 0.442 255 T N 1.341 115.890 114.554 -0.008 0.000 2.708 255 T HA -0.088 4.262 4.350 0.000 0.000 0.266 255 T C 1.704 176.391 174.700 -0.021 0.000 1.037 255 T CA 1.623 63.714 62.100 -0.014 0.000 1.146 255 T CB -0.223 68.640 68.868 -0.009 0.000 0.865 255 T HN 0.148 nan 8.240 nan 0.000 0.435 256 L N 0.522 121.737 121.223 -0.013 0.000 2.131 256 L HA -0.080 4.260 4.340 0.000 0.000 0.210 256 L C 2.719 179.569 176.870 -0.032 0.000 1.092 256 L CA 1.288 56.123 54.840 -0.009 0.000 0.759 256 L CB -0.521 41.553 42.059 0.025 0.000 0.903 256 L HN 0.339 nan 8.230 nan 0.000 0.435 257 E N 0.335 120.519 120.200 -0.028 0.000 2.028 257 E HA -0.203 4.147 4.350 0.000 0.000 0.191 257 E C 2.175 178.705 176.600 -0.116 0.000 0.988 257 E CA 1.079 57.440 56.400 -0.066 0.000 0.799 257 E CB 0.074 29.770 29.700 -0.007 0.000 0.755 257 E HN 0.411 nan 8.360 nan 0.000 0.447 258 K N 0.254 120.609 120.400 -0.076 0.000 2.211 258 K HA -0.060 4.260 4.320 0.000 0.000 0.203 258 K C 1.942 178.489 176.600 -0.087 0.000 1.050 258 K CA 0.904 57.143 56.287 -0.080 0.000 0.945 258 K CB 0.018 32.486 32.500 -0.053 0.000 0.732 258 K HN 0.028 nan 8.250 nan 0.000 0.451 259 A N 0.527 123.300 122.820 -0.078 0.000 2.167 259 A HA 0.107 4.427 4.320 0.000 0.000 0.214 259 A C 1.543 179.065 177.584 -0.103 0.000 1.151 259 A CA 1.008 53.001 52.037 -0.074 0.000 0.735 259 A CB -0.419 18.549 19.000 -0.054 0.000 0.802 259 A HN 0.417 nan 8.150 nan 0.000 0.467 260 G N -2.130 106.579 108.800 -0.151 0.000 2.148 260 G HA2 -0.097 3.864 3.960 0.000 0.000 0.254 260 G HA3 -0.097 3.864 3.960 0.000 0.000 0.254 260 G C 1.051 175.839 174.900 -0.187 0.000 0.981 260 G CA 0.981 45.949 45.100 -0.221 0.000 0.670 260 G HN 1.367 nan 8.290 nan 0.000 0.528 261 A N -0.545 122.204 122.820 -0.120 0.000 1.930 261 A HA 0.603 4.923 4.320 0.000 0.000 0.215 261 A C 1.356 178.900 177.584 -0.067 0.000 1.176 261 A CA 1.654 53.646 52.037 -0.075 0.000 0.632 261 A CB -0.135 18.868 19.000 0.006 0.000 0.819 261 A HN 1.706 nan 8.150 nan 0.000 0.445 262 I N -6.793 113.760 120.570 -0.028 0.000 3.074 262 I HA 0.689 4.859 4.170 0.000 0.000 0.310 262 I C -1.237 174.872 176.117 -0.013 0.000 1.153 262 I CA -1.227 60.121 61.300 0.081 0.000 0.993 262 I CB 1.868 40.020 38.000 0.253 0.000 1.237 262 I HN 0.024 nan 8.210 nan 0.000 0.443 263 Y N 1.372 121.694 120.300 0.036 0.000 2.352 263 Y HA 0.671 5.221 4.550 0.000 0.000 0.339 263 Y C 0.688 176.484 175.900 -0.172 0.000 0.992 263 Y CA -0.593 57.429 58.100 -0.129 0.000 1.100 263 Y CB 2.286 40.591 38.460 -0.258 0.000 1.192 263 Y HN 0.812 nan 8.280 nan 0.000 0.458 264 G N 2.675 111.435 108.800 -0.066 0.000 2.356 264 G HA2 0.314 4.274 3.960 0.000 0.000 0.298 264 G HA3 0.314 4.274 3.960 0.000 0.000 0.298 264 G C -1.713 172.856 174.900 -0.553 0.000 1.145 264 G CA -0.243 44.649 45.100 -0.348 0.000 0.850 264 G HN 0.614 nan 8.290 nan 0.000 0.487 265 Y N 3.348 123.353 120.300 -0.491 0.000 2.837 265 Y HA 0.286 4.836 4.550 -0.000 0.000 0.356 265 Y C -1.726 173.974 175.900 -0.333 0.000 1.035 265 Y CA -1.986 55.878 58.100 -0.393 0.000 1.165 265 Y CB 1.480 39.565 38.460 -0.625 0.000 1.147 265 Y HN 0.410 nan 8.280 nan 0.000 0.628 266 P HA -0.005 nan 4.420 nan 0.000 0.271 266 P C 0.085 177.396 177.300 0.018 0.000 1.244 266 P CA -0.064 62.972 63.100 -0.108 0.000 0.793 266 P CB 1.372 33.005 31.700 -0.112 0.000 0.984 267 V N 1.426 121.350 119.914 0.017 0.000 2.617 267 V HA -0.085 4.035 4.120 0.000 0.000 0.304 267 V C 0.833 176.945 176.094 0.030 0.000 1.040 267 V CA 0.644 62.993 62.300 0.083 0.000 1.149 267 V CB -0.714 31.193 31.823 0.140 0.000 0.914 267 V HN 0.262 nan 8.190 nan 0.000 0.487 268 L N 6.796 128.015 121.223 -0.006 0.000 2.265 268 L HA 0.534 4.874 4.340 0.000 0.000 0.289 268 L C 0.124 176.946 176.870 -0.080 0.000 1.033 268 L CA -0.348 54.437 54.840 -0.092 0.000 0.814 268 L CB 0.948 42.865 42.059 -0.236 0.000 1.203 268 L HN 0.736 nan 8.230 nan 0.000 0.423 269 K N 2.172 122.532 120.400 -0.067 0.000 2.318 269 K HA 0.447 4.767 4.320 0.000 0.000 0.249 269 K C -0.485 176.073 176.600 -0.070 0.000 0.942 269 K CA -0.918 55.334 56.287 -0.058 0.000 0.808 269 K CB 2.275 34.755 32.500 -0.034 0.000 1.189 269 K HN 0.193 nan 8.250 nan 0.000 0.428 270 E N 2.744 122.905 120.200 -0.065 0.000 2.452 270 E HA -0.033 4.317 4.350 0.000 0.000 0.261 270 E C 0.836 177.407 176.600 -0.048 0.000 0.987 270 E CA 0.251 56.615 56.400 -0.061 0.000 0.926 270 E CB 0.543 30.213 29.700 -0.051 0.000 0.934 270 E HN 0.730 nan 8.360 nan 0.000 0.452 271 I N 3.709 124.252 120.570 -0.046 0.000 2.423 271 I HA -0.256 3.914 4.170 0.000 0.000 0.254 271 I C 1.714 177.815 176.117 -0.027 0.000 1.151 271 I CA 1.065 62.343 61.300 -0.036 0.000 1.421 271 I CB -0.056 37.923 38.000 -0.035 0.000 1.079 271 I HN 0.234 nan 8.210 nan 0.000 0.431 272 R N 0.929 121.414 120.500 -0.024 0.000 2.546 272 R HA 0.172 4.512 4.340 0.000 0.000 0.320 272 R C -0.147 176.141 176.300 -0.019 0.000 1.021 272 R CA -0.119 55.971 56.100 -0.018 0.000 1.088 272 R CB 0.086 30.378 30.300 -0.013 0.000 1.278 272 R HN 0.271 nan 8.270 nan 0.000 0.557 273 N N 0.602 119.287 118.700 -0.025 0.000 2.747 273 N HA -0.127 4.613 4.740 0.000 0.000 0.249 273 N C 0.097 175.587 175.510 -0.034 0.000 1.107 273 N CA 1.344 54.377 53.050 -0.028 0.000 0.707 273 N CB -1.302 37.173 38.487 -0.020 0.000 1.054 273 N HN 0.473 nan 8.380 nan 0.000 0.555 274 G N 0.142 108.920 108.800 -0.037 0.000 2.432 274 G HA2 0.442 4.402 3.960 0.000 0.000 0.257 274 G HA3 0.442 4.402 3.960 0.000 0.000 0.257 274 G C 0.738 175.589 174.900 -0.083 0.000 1.238 274 G CA -0.482 44.590 45.100 -0.046 0.000 0.838 274 G HN 0.219 nan 8.290 nan 0.000 0.547 275 I N 1.280 121.767 120.570 -0.139 0.000 2.775 275 I HA -0.017 4.153 4.170 0.000 0.000 0.290 275 I C 0.522 176.503 176.117 -0.227 0.000 1.203 275 I CA 0.246 61.392 61.300 -0.256 0.000 1.433 275 I CB 0.815 38.495 38.000 -0.533 0.000 1.354 275 I HN -0.033 nan 8.210 nan 0.000 0.579 276 V N 5.734 125.541 119.914 -0.178 0.000 2.555 276 V HA 0.764 4.884 4.120 0.000 0.000 0.302 276 V C 0.228 176.277 176.094 -0.076 0.000 1.038 276 V CA -0.728 61.528 62.300 -0.075 0.000 0.887 276 V CB 1.751 33.594 31.823 0.033 0.000 0.991 276 V HN 0.923 nan 8.190 nan 0.000 0.434 277 A N 3.881 126.668 122.820 -0.055 0.000 2.374 277 A HA 0.903 5.223 4.320 0.000 0.000 0.317 277 A C -0.844 176.663 177.584 -0.128 0.000 1.094 277 A CA -0.582 51.415 52.037 -0.066 0.000 0.765 277 A CB 2.005 20.982 19.000 -0.038 0.000 1.268 277 A HN 0.778 nan 8.150 nan 0.000 0.438 278 Q N 0.891 120.502 119.800 -0.315 0.000 2.377 278 Q HA 0.688 5.028 4.340 0.000 0.000 0.279 278 Q C -2.317 173.291 176.000 -0.654 0.000 1.049 278 Q CA -0.405 55.067 55.803 -0.553 0.000 0.825 278 Q CB 1.792 30.007 28.738 -0.871 0.000 1.401 278 Q HN 0.638 nan 8.270 nan 0.000 0.404 279 F N 0.916 120.669 119.950 -0.329 0.000 2.601 279 F HA 0.507 5.034 4.527 -0.000 0.000 0.309 279 F C -0.599 175.046 175.800 -0.258 0.000 1.089 279 F CA -0.470 57.381 58.000 -0.248 0.000 0.940 279 F CB 2.445 41.333 39.000 -0.187 0.000 1.273 279 F HN 0.607 nan 8.300 nan 0.000 0.450 280 E N 1.642 121.777 120.200 -0.108 0.000 2.363 280 E HA 0.462 4.812 4.350 0.000 0.000 0.281 280 E C -2.102 174.399 176.600 -0.166 0.000 0.953 280 E CA -0.654 55.686 56.400 -0.099 0.000 0.778 280 E CB 2.029 31.692 29.700 -0.061 0.000 1.220 280 E HN 0.849 nan 8.360 nan 0.000 0.431 281 H N 0.412 119.518 119.070 0.061 0.000 2.961 281 H HA 0.417 4.973 4.556 -0.000 0.000 0.371 281 H C -1.148 174.208 175.328 0.046 0.000 1.190 281 H CA -0.852 55.231 56.048 0.058 0.000 1.138 281 H CB 2.538 32.331 29.762 0.052 0.000 1.816 281 H HN 0.318 nan 8.280 nan 0.000 0.551 282 T N 3.482 118.159 114.554 0.206 0.000 2.794 282 T HA 0.478 4.828 4.350 0.000 0.000 0.280 282 T C -0.303 174.453 174.700 0.093 0.000 0.987 282 T CA -0.631 61.538 62.100 0.116 0.000 0.993 282 T CB 0.265 69.192 68.868 0.099 0.000 0.939 282 T HN 0.426 nan 8.240 nan 0.000 0.449 283 I N 0.043 120.668 120.570 0.092 0.000 2.828 283 I HA 0.690 4.860 4.170 0.000 0.000 0.302 283 I C -1.214 174.958 176.117 0.092 0.000 1.101 283 I CA -1.534 59.811 61.300 0.075 0.000 1.031 283 I CB 1.990 40.036 38.000 0.077 0.000 1.231 283 I HN 0.487 nan 8.210 nan 0.000 0.427 284 I N 4.720 125.329 120.570 0.065 0.000 2.330 284 I HA 0.311 4.481 4.170 0.000 0.000 0.289 284 I C -0.123 176.043 176.117 0.082 0.000 1.001 284 I CA -1.081 60.261 61.300 0.069 0.000 1.193 284 I CB 1.685 39.704 38.000 0.032 0.000 1.345 284 I HN 0.345 nan 8.210 nan 0.000 0.461 285 V N 6.726 126.717 119.914 0.129 0.000 2.585 285 V HA 0.104 4.224 4.120 0.000 0.000 0.296 285 V C 0.309 176.447 176.094 0.073 0.000 1.035 285 V CA 0.245 62.615 62.300 0.117 0.000 1.084 285 V CB 0.177 32.106 31.823 0.177 0.000 0.953 285 V HN 0.649 nan 8.190 nan 0.000 0.483 286 E N 2.456 122.685 120.200 0.049 0.000 2.383 286 E HA 0.399 4.749 4.350 0.000 0.000 0.275 286 E C -0.055 176.558 176.600 0.023 0.000 0.918 286 E CA -0.914 55.505 56.400 0.032 0.000 0.764 286 E CB 1.683 31.395 29.700 0.021 0.000 1.252 286 E HN 0.556 nan 8.360 nan 0.000 0.449 287 K N 2.526 122.936 120.400 0.017 0.000 2.036 287 K HA 0.003 4.323 4.320 0.000 0.000 0.246 287 K C 0.006 176.611 176.600 0.008 0.000 1.189 287 K CA 0.914 57.208 56.287 0.011 0.000 1.255 287 K CB -1.532 30.973 32.500 0.008 0.000 0.909 287 K HN 0.476 nan 8.250 nan 0.000 0.382 288 D N 0.309 120.713 120.400 0.008 0.000 10.820 288 D HA -0.178 4.462 4.640 0.000 0.000 0.345 288 D C -0.109 176.194 176.300 0.005 0.000 3.128 288 D CA 1.244 55.246 54.000 0.005 0.000 2.682 288 D CB -0.733 40.069 40.800 0.002 0.000 1.197 288 D HN 1.182 nan 8.370 nan 0.000 0.939 289 S N -0.448 115.254 115.700 0.003 0.000 3.527 289 S HA -0.182 4.288 4.470 0.000 0.000 0.409 289 S C 0.085 174.687 174.600 0.003 0.000 0.900 289 S CA 0.340 58.540 58.200 0.000 0.000 1.320 289 S CB -0.708 62.490 63.200 -0.003 0.000 0.915 289 S HN 0.495 nan 8.310 nan 0.000 0.575 290 V N 4.207 124.126 119.914 0.008 0.000 2.999 290 V HA 0.185 4.305 4.120 0.000 0.000 0.307 290 V C 0.901 176.997 176.094 0.003 0.000 1.084 290 V CA 0.069 62.378 62.300 0.015 0.000 1.155 290 V CB 0.720 32.559 31.823 0.028 0.000 0.975 290 V HN 0.604 nan 8.190 nan 0.000 0.490 291 I N 3.427 124.000 120.570 0.005 0.000 2.365 291 I HA 0.217 4.387 4.170 0.000 0.000 0.291 291 I C 0.072 176.178 176.117 -0.018 0.000 1.004 291 I CA 0.246 61.540 61.300 -0.010 0.000 1.311 291 I CB 1.383 39.377 38.000 -0.009 0.000 1.401 291 I HN 0.229 nan 8.210 nan 0.000 0.491 292 V N 5.911 125.794 119.914 -0.052 0.000 2.304 292 V HA 0.088 4.208 4.120 0.000 0.000 0.262 292 V C 1.361 177.405 176.094 -0.084 0.000 1.061 292 V CA -0.292 61.951 62.300 -0.095 0.000 0.872 292 V CB 0.332 32.028 31.823 -0.212 0.000 1.077 292 V HN 0.973 nan 8.190 nan 0.000 0.480 293 T N 3.152 117.688 114.554 -0.030 0.000 2.778 293 T HA -0.219 4.131 4.350 0.000 0.000 0.269 293 T C 1.276 175.975 174.700 -0.002 0.000 1.050 293 T CA 1.909 64.004 62.100 -0.008 0.000 1.137 293 T CB -0.005 68.876 68.868 0.021 0.000 0.860 293 T HN 0.725 nan 8.240 nan 0.000 0.468 294 Q N 0.179 119.977 119.800 -0.002 0.000 2.268 294 Q HA 0.232 4.572 4.340 0.000 0.000 0.289 294 Q C 0.279 176.257 176.000 -0.037 0.000 0.893 294 Q CA -0.293 55.543 55.803 0.055 0.000 1.057 294 Q CB 0.820 29.689 28.738 0.219 0.000 1.173 294 Q HN 0.493 nan 8.270 nan 0.000 0.449 295 D N -0.597 119.721 120.400 -0.136 0.000 3.013 295 D HA 0.097 4.737 4.640 0.000 0.000 0.256 295 D C 0.815 177.086 176.300 -0.048 0.000 1.573 295 D CA 0.506 54.409 54.000 -0.162 0.000 1.197 295 D CB 0.682 41.346 40.800 -0.228 0.000 1.041 295 D HN 0.027 nan 8.370 nan 0.000 0.304 296 M N 0.234 119.805 119.600 -0.047 0.000 2.449 296 M HA 0.333 4.813 4.480 0.000 0.000 0.410 296 M C -0.614 175.674 176.300 -0.020 0.000 1.079 296 M CA -0.247 55.040 55.300 -0.022 0.000 0.922 296 M CB 0.681 33.268 32.600 -0.020 0.000 1.676 296 M HN 0.240 nan 8.290 nan 0.000 0.572 297 I N 2.760 123.315 120.570 -0.025 0.000 8.342 297 I HA -0.304 3.866 4.170 0.000 0.000 0.126 297 I C -0.606 175.497 176.117 -0.022 0.000 1.849 297 I CA 0.368 61.656 61.300 -0.021 0.000 2.049 297 I CB -0.741 37.251 38.000 -0.013 0.000 3.803 297 I HN 0.437 nan 8.210 nan 0.000 0.173 298 N N 7.044 125.729 118.700 -0.025 0.000 2.700 298 N HA 0.271 5.011 4.740 0.000 0.000 0.242 298 N C 0.066 175.563 175.510 -0.021 0.000 1.541 298 N CA -0.548 52.489 53.050 -0.022 0.000 0.764 298 N CB 1.393 39.866 38.487 -0.024 0.000 1.319 298 N HN 0.513 nan 8.380 nan 0.000 0.518 299 K N 0.091 120.477 120.400 -0.022 0.000 3.037 299 K HA 0.185 4.505 4.320 0.000 0.000 0.267 299 K C -0.769 175.815 176.600 -0.028 0.000 2.485 299 K CA 0.586 56.859 56.287 -0.024 0.000 1.453 299 K CB 0.026 32.510 32.500 -0.028 0.000 2.739 299 K HN 0.222 nan 8.250 nan 0.000 0.418 300 S N 1.108 116.788 115.700 -0.033 0.000 2.333 300 S HA 0.313 4.783 4.470 0.000 0.000 0.208 300 S C -0.381 174.196 174.600 -0.038 0.000 0.911 300 S CA -0.665 57.514 58.200 -0.036 0.000 1.075 300 S CB 0.621 63.794 63.200 -0.044 0.000 1.293 300 S HN 0.123 nan 8.310 nan 0.000 0.396 301 T N 0.000 114.537 114.554 -0.028 0.000 3.816 301 T HA 0.000 4.350 4.350 0.000 0.000 0.228 301 T CA 0.000 62.085 62.100 -0.024 0.000 1.349 301 T CB 0.000 68.858 68.868 -0.017 0.000 0.612 301 T HN 0.000 nan 8.240 nan 0.000 0.658