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 1jut_1_B DATA FIRST_RESID 2 DATA SEQUENCE KQYLELMQKV LDEGTQKNDR TGTGTLSIFG HQMRFNLQDG FPLVTTKRCH DATA SEQUENCE LRSIIHELLW FLQGDTNIAY LHENNVTIWD EWADENGDLG PVYGKQWRAW DATA SEQUENCE PTPDGRHIDQ ITTVLNQLKN DPDSRRIIVS AWNVGELDKM ALAPCHAFFQ DATA SEQUENCE FYVADGKLSC QLYQRSCDVF LGLPFNIASY ALLVHMMAQQ CDLEVGDFVW DATA SEQUENCE TGGDTHLYSN HMDQTHLQLS REPRPLPKLI IKRKPESIFD YRFEDFEIEG DATA SEQUENCE YDPHPGIKAP VAI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.667 176.600 0.112 0.000 0.988 2 K CA 0.000 56.351 56.287 0.107 0.000 0.838 2 K CB 0.000 32.550 32.500 0.083 0.000 1.064 3 Q N 0.004 119.889 119.800 0.142 0.000 2.167 3 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 3 Q C 1.707 177.796 176.000 0.148 0.000 0.970 3 Q CA 1.816 57.687 55.803 0.112 0.000 0.855 3 Q CB -0.068 28.686 28.738 0.026 0.000 0.911 3 Q HN 0.354 nan 8.270 nan 0.000 0.438 4 Y N 1.342 121.692 120.300 0.085 0.000 2.089 4 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 4 Y C 1.851 177.733 175.900 -0.030 0.000 1.139 4 Y CA 1.436 59.539 58.100 0.005 0.000 1.123 4 Y CB -0.335 38.112 38.460 -0.022 0.000 0.980 4 Y HN -0.017 nan 8.280 nan 0.000 0.493 5 L N 0.186 121.406 121.223 -0.004 0.000 2.079 5 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 5 L C 2.524 179.323 176.870 -0.118 0.000 1.081 5 L CA 1.882 56.663 54.840 -0.097 0.000 0.752 5 L CB -0.623 41.450 42.059 0.024 0.000 0.896 5 L HN 0.326 nan 8.230 nan 0.000 0.433 6 E N 0.261 120.427 120.200 -0.056 0.000 2.077 6 E HA -0.268 4.082 4.350 -0.000 0.000 0.193 6 E C 2.133 178.677 176.600 -0.094 0.000 0.989 6 E CA 1.153 57.529 56.400 -0.040 0.000 0.800 6 E CB 0.016 29.724 29.700 0.012 0.000 0.746 6 E HN 0.273 nan 8.360 nan 0.000 0.452 7 L N 0.453 121.576 121.223 -0.168 0.000 2.072 7 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 7 L C 2.263 178.950 176.870 -0.305 0.000 1.079 7 L CA 1.616 56.270 54.840 -0.310 0.000 0.752 7 L CB -0.463 41.355 42.059 -0.402 0.000 0.906 7 L HN 0.238 nan 8.230 nan 0.000 0.436 8 M N -1.042 118.346 119.600 -0.353 0.000 2.108 8 M HA -0.284 4.196 4.480 -0.000 0.000 0.261 8 M C 2.249 178.445 176.300 -0.173 0.000 1.066 8 M CA 2.125 57.240 55.300 -0.308 0.000 1.107 8 M CB -0.065 32.303 32.600 -0.388 0.000 1.356 8 M HN 0.424 nan 8.290 nan 0.000 0.406 9 Q N 0.506 120.226 119.800 -0.133 0.000 2.123 9 Q HA -0.166 4.174 4.340 -0.000 0.000 0.199 9 Q C 1.894 177.856 176.000 -0.064 0.000 0.966 9 Q CA 1.865 57.625 55.803 -0.071 0.000 0.845 9 Q CB -0.225 28.489 28.738 -0.040 0.000 0.907 9 Q HN 0.506 nan 8.270 nan 0.000 0.439 10 K N -0.757 119.592 120.400 -0.086 0.000 2.063 10 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 10 K C 1.761 178.322 176.600 -0.066 0.000 1.048 10 K CA 1.493 57.738 56.287 -0.070 0.000 0.928 10 K CB -0.055 32.388 32.500 -0.095 0.000 0.713 10 K HN 0.159 nan 8.250 nan 0.000 0.442 11 V N 1.683 121.540 119.914 -0.095 0.000 2.343 11 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 11 V C 2.323 178.395 176.094 -0.038 0.000 1.051 11 V CA 1.518 63.779 62.300 -0.065 0.000 1.036 11 V CB -0.323 31.452 31.823 -0.080 0.000 0.654 11 V HN 0.340 nan 8.190 nan 0.000 0.451 12 L N -0.187 121.010 121.223 -0.043 0.000 2.017 12 L HA -0.170 4.170 4.340 -0.000 0.000 0.208 12 L C 2.375 179.246 176.870 0.002 0.000 1.073 12 L CA 1.659 56.488 54.840 -0.019 0.000 0.745 12 L CB -0.646 41.404 42.059 -0.015 0.000 0.894 12 L HN 0.374 nan 8.230 nan 0.000 0.432 13 D N -0.508 119.891 120.400 -0.001 0.000 2.183 13 D HA -0.146 4.494 4.640 -0.000 0.000 0.203 13 D C 1.880 178.185 176.300 0.007 0.000 0.969 13 D CA 1.146 55.151 54.000 0.007 0.000 0.842 13 D CB 0.152 40.956 40.800 0.005 0.000 0.957 13 D HN 0.367 nan 8.370 nan 0.000 0.484 14 E N -0.026 120.176 120.200 0.003 0.000 2.413 14 E HA 0.202 4.552 4.350 -0.000 0.000 0.203 14 E C 1.060 177.669 176.600 0.014 0.000 0.957 14 E CA -0.125 56.282 56.400 0.011 0.000 0.950 14 E CB 0.636 30.345 29.700 0.014 0.000 0.957 14 E HN 0.066 nan 8.360 nan 0.000 0.497 15 G N 0.742 109.547 108.800 0.008 0.000 2.464 15 G HA2 0.008 3.968 3.960 -0.000 0.000 0.231 15 G HA3 0.008 3.968 3.960 -0.000 0.000 0.231 15 G C -0.119 174.790 174.900 0.014 0.000 1.267 15 G CA 0.099 45.207 45.100 0.014 0.000 0.863 15 G HN -0.035 nan 8.290 nan 0.000 0.559 16 T N 1.660 116.223 114.554 0.016 0.000 2.895 16 T HA 0.337 4.687 4.350 -0.000 0.000 0.283 16 T C 0.274 174.974 174.700 -0.000 0.000 1.014 16 T CA -0.307 61.798 62.100 0.009 0.000 1.037 16 T CB 1.402 70.276 68.868 0.010 0.000 1.006 16 T HN 0.535 nan 8.240 nan 0.000 0.468 17 Q N 2.196 121.995 119.800 -0.003 0.000 2.304 17 Q HA 0.320 4.660 4.340 -0.000 0.000 0.260 17 Q C -0.389 175.602 176.000 -0.016 0.000 0.965 17 Q CA 0.117 55.915 55.803 -0.009 0.000 0.898 17 Q CB 0.715 29.451 28.738 -0.003 0.000 1.196 17 Q HN 0.364 nan 8.270 nan 0.000 0.402 18 K N 2.389 122.772 120.400 -0.028 0.000 2.464 18 K HA 0.275 4.595 4.320 -0.000 0.000 0.253 18 K C -0.906 175.676 176.600 -0.030 0.000 0.933 18 K CA -0.779 55.487 56.287 -0.034 0.000 0.801 18 K CB 1.842 34.310 32.500 -0.055 0.000 1.271 18 K HN 0.542 nan 8.250 nan 0.000 0.430 19 N N 3.311 122.001 118.700 -0.017 0.000 2.422 19 N HA 0.011 4.751 4.740 -0.000 0.000 0.264 19 N C -1.038 174.470 175.510 -0.004 0.000 1.063 19 N CA -0.017 53.033 53.050 -0.001 0.000 0.959 19 N CB 0.834 39.324 38.487 0.005 0.000 1.087 19 N HN 0.622 nan 8.380 nan 0.000 0.483 20 D N 2.709 123.118 120.400 0.014 0.000 2.487 20 D HA 0.123 4.763 4.640 -0.000 0.000 0.262 20 D C 1.172 177.507 176.300 0.058 0.000 1.130 20 D CA -0.532 53.480 54.000 0.020 0.000 1.038 20 D CB 1.101 41.912 40.800 0.019 0.000 1.142 20 D HN 0.657 nan 8.370 nan 0.000 0.575 21 R N -0.581 119.962 120.500 0.072 0.000 2.127 21 R HA -0.050 4.290 4.340 -0.000 0.000 0.238 21 R C 0.326 176.684 176.300 0.097 0.000 1.134 21 R CA 0.812 56.961 56.100 0.080 0.000 0.975 21 R CB -0.962 29.391 30.300 0.089 0.000 0.865 21 R HN 0.298 nan 8.270 nan 0.000 0.447 22 T N 0.852 115.482 114.554 0.126 0.000 2.780 22 T HA 0.277 4.627 4.350 -0.000 0.000 0.294 22 T C 0.841 175.593 174.700 0.086 0.000 0.949 22 T CA -0.116 62.049 62.100 0.109 0.000 1.074 22 T CB 1.711 70.640 68.868 0.101 0.000 0.910 22 T HN 0.410 nan 8.240 nan 0.000 0.501 23 G N 2.389 111.224 108.800 0.058 0.000 3.194 23 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.208 23 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.208 23 G C 1.069 175.995 174.900 0.044 0.000 1.240 23 G CA 0.042 45.169 45.100 0.045 0.000 1.044 23 G HN 0.727 nan 8.290 nan 0.000 0.495 24 T N 0.157 114.750 114.554 0.065 0.000 2.852 24 T HA 0.391 4.741 4.350 -0.000 0.000 0.256 24 T C 1.306 176.061 174.700 0.093 0.000 1.038 24 T CA 1.013 63.154 62.100 0.069 0.000 1.141 24 T CB -0.118 68.790 68.868 0.068 0.000 0.869 24 T HN 1.214 nan 8.240 nan 0.000 0.439 25 G N 1.180 110.051 108.800 0.119 0.000 2.697 25 G HA2 0.244 4.204 3.960 -0.000 0.000 0.686 25 G HA3 0.244 4.204 3.960 -0.000 0.000 0.686 25 G C -0.327 174.596 174.900 0.037 0.000 1.179 25 G CA -0.580 44.554 45.100 0.057 0.000 0.765 25 G HN 0.813 nan 8.290 nan 0.000 0.649 26 T N -1.516 113.006 114.554 -0.054 0.000 2.816 26 T HA 0.775 5.125 4.350 -0.000 0.000 0.299 26 T C -0.696 173.963 174.700 -0.068 0.000 1.230 26 T CA -0.986 61.035 62.100 -0.131 0.000 1.007 26 T CB 2.050 70.717 68.868 -0.334 0.000 1.289 26 T HN 1.149 nan 8.240 nan 0.000 0.508 27 L N 2.454 123.648 121.223 -0.048 0.000 2.319 27 L HA 0.688 5.028 4.340 -0.000 0.000 0.281 27 L C -0.072 176.805 176.870 0.011 0.000 1.005 27 L CA -0.608 54.223 54.840 -0.014 0.000 0.828 27 L CB 1.667 43.720 42.059 -0.010 0.000 1.227 27 L HN 1.086 nan 8.230 nan 0.000 0.415 28 S N 4.364 120.079 115.700 0.025 0.000 2.632 28 S HA 0.840 5.310 4.470 -0.000 0.000 0.289 28 S C -0.668 173.978 174.600 0.076 0.000 1.115 28 S CA -0.800 57.443 58.200 0.072 0.000 0.889 28 S CB 2.550 65.812 63.200 0.105 0.000 1.116 28 S HN 0.532 nan 8.310 nan 0.000 0.486 29 I N -1.573 119.061 120.570 0.106 0.000 2.934 29 I HA 0.800 4.970 4.170 -0.000 0.000 0.306 29 I C -1.692 174.554 176.117 0.215 0.000 1.110 29 I CA -1.185 60.189 61.300 0.123 0.000 1.019 29 I CB 1.981 40.022 38.000 0.068 0.000 1.227 29 I HN 0.647 nan 8.210 nan 0.000 0.434 30 F N 3.393 123.368 119.950 0.042 0.000 2.449 30 F HA 0.776 5.303 4.527 -0.000 0.000 0.342 30 F C 0.371 176.196 175.800 0.041 0.000 1.127 30 F CA -0.176 57.848 58.000 0.040 0.000 0.975 30 F CB 1.273 40.289 39.000 0.027 0.000 1.146 30 F HN 0.958 nan 8.300 nan 0.000 0.444 31 G N 4.152 112.625 108.800 -0.545 0.000 3.445 31 G HA2 0.073 4.033 3.960 -0.000 0.000 0.680 31 G HA3 0.073 4.033 3.960 -0.000 0.000 0.680 31 G C -1.638 173.201 174.900 -0.103 0.000 0.972 31 G CA -0.232 44.588 45.100 -0.466 0.000 0.798 31 G HN 1.349 nan 8.290 nan 0.000 0.461 32 H N 0.692 119.639 119.070 -0.206 0.000 3.079 32 H HA 0.718 5.274 4.556 -0.000 0.000 0.356 32 H C -0.734 174.560 175.328 -0.057 0.000 1.221 32 H CA -0.403 55.613 56.048 -0.054 0.000 1.185 32 H CB 1.915 31.739 29.762 0.104 0.000 1.882 32 H HN 0.733 nan 8.280 nan 0.000 0.543 33 Q N 4.118 123.598 119.800 -0.533 0.000 2.347 33 Q HA 0.556 4.896 4.340 -0.000 0.000 0.271 33 Q C -1.556 174.262 176.000 -0.304 0.000 1.064 33 Q CA -0.992 54.630 55.803 -0.301 0.000 0.800 33 Q CB 2.035 30.604 28.738 -0.281 0.000 1.304 33 Q HN 0.718 nan 8.270 nan 0.000 0.438 34 M N 2.293 121.849 119.600 -0.075 0.000 2.530 34 M HA 0.549 5.029 4.480 -0.000 0.000 0.307 34 M C -1.429 174.621 176.300 -0.417 0.000 1.161 34 M CA -0.515 54.660 55.300 -0.209 0.000 0.903 34 M CB 2.277 34.863 32.600 -0.024 0.000 1.711 34 M HN 0.563 nan 8.290 nan 0.000 0.451 35 R N 2.485 122.604 120.500 -0.634 0.000 2.513 35 R HA 0.617 4.957 4.340 -0.000 0.000 0.301 35 R C -2.160 173.729 176.300 -0.685 0.000 0.968 35 R CA -0.345 55.445 56.100 -0.517 0.000 0.872 35 R CB 1.171 31.306 30.300 -0.276 0.000 1.177 35 R HN 0.579 nan 8.270 nan 0.000 0.444 36 F N 2.985 122.957 119.950 0.038 0.000 2.460 36 F HA 0.310 4.837 4.527 -0.000 0.000 0.341 36 F C 0.280 176.137 175.800 0.095 0.000 1.130 36 F CA -1.038 57.013 58.000 0.085 0.000 0.962 36 F CB 1.526 40.617 39.000 0.152 0.000 1.171 36 F HN 0.367 nan 8.300 nan 0.000 0.436 37 N N 3.558 122.387 118.700 0.215 0.000 2.401 37 N HA 0.069 4.809 4.740 -0.000 0.000 0.255 37 N C 0.639 176.259 175.510 0.183 0.000 1.110 37 N CA -0.111 53.034 53.050 0.159 0.000 0.949 37 N CB 0.880 39.431 38.487 0.106 0.000 1.110 37 N HN 0.532 nan 8.380 nan 0.000 0.490 38 L N 3.354 124.682 121.223 0.175 0.000 2.362 38 L HA -0.009 4.331 4.340 -0.000 0.000 0.219 38 L C 2.027 178.997 176.870 0.166 0.000 1.134 38 L CA 1.078 56.022 54.840 0.174 0.000 0.807 38 L CB -0.906 41.225 42.059 0.119 0.000 0.927 38 L HN 0.611 nan 8.230 nan 0.000 0.447 39 Q N -0.402 119.474 119.800 0.127 0.000 2.224 39 Q HA -0.135 4.205 4.340 -0.000 0.000 0.203 39 Q C 1.442 177.510 176.000 0.114 0.000 0.970 39 Q CA 1.096 56.966 55.803 0.112 0.000 0.865 39 Q CB 0.037 28.826 28.738 0.085 0.000 0.922 39 Q HN 0.415 nan 8.270 nan 0.000 0.445 40 D N -0.804 119.666 120.400 0.117 0.000 2.363 40 D HA 0.173 4.813 4.640 -0.000 0.000 0.220 40 D C 0.406 176.777 176.300 0.117 0.000 0.994 40 D CA 1.117 55.181 54.000 0.107 0.000 0.890 40 D CB 0.402 41.265 40.800 0.106 0.000 0.906 40 D HN 0.274 nan 8.370 nan 0.000 0.530 41 G N 0.068 108.954 108.800 0.144 0.000 2.334 41 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.566 41 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.566 41 G C -1.355 173.655 174.900 0.183 0.000 1.413 41 G CA -1.177 44.016 45.100 0.156 0.000 0.993 41 G HN 0.007 nan 8.290 nan 0.000 0.642 42 F N 3.106 123.057 119.950 0.002 0.000 2.538 42 F HA 0.514 5.041 4.527 -0.000 0.000 0.371 42 F C -1.169 174.565 175.800 -0.110 0.000 1.087 42 F CA -1.576 56.384 58.000 -0.065 0.000 1.250 42 F CB 1.301 40.198 39.000 -0.171 0.000 1.110 42 F HN 0.203 nan 8.300 nan 0.000 0.570 43 P HA 0.109 nan 4.420 nan 0.000 0.219 43 P C -0.984 175.945 177.300 -0.617 0.000 1.832 43 P CA -0.098 62.653 63.100 -0.582 0.000 1.014 43 P CB 0.348 31.569 31.700 -0.798 0.000 1.939 44 L N 3.170 124.191 121.223 -0.336 0.000 2.272 44 L HA 0.258 4.598 4.340 -0.000 0.000 0.289 44 L C -0.031 176.742 176.870 -0.163 0.000 1.032 44 L CA -0.725 53.949 54.840 -0.276 0.000 0.810 44 L CB 1.600 43.512 42.059 -0.245 0.000 1.205 44 L HN -0.111 nan 8.230 nan 0.000 0.422 45 V N 4.501 124.275 119.914 -0.233 0.000 2.720 45 V HA -0.004 4.116 4.120 -0.000 0.000 0.307 45 V C 1.490 177.618 176.094 0.057 0.000 1.071 45 V CA 1.212 63.404 62.300 -0.180 0.000 1.199 45 V CB 0.748 32.332 31.823 -0.398 0.000 0.900 45 V HN 1.028 nan 8.190 nan 0.000 0.494 46 T N -0.994 113.602 114.554 0.069 0.000 2.990 46 T HA -0.050 4.300 4.350 -0.000 0.000 0.250 46 T C 1.350 176.118 174.700 0.113 0.000 1.041 46 T CA 0.529 62.696 62.100 0.112 0.000 1.010 46 T CB -0.104 68.835 68.868 0.119 0.000 1.003 46 T HN 0.763 nan 8.240 nan 0.000 0.499 47 T N 0.059 114.632 114.554 0.031 0.000 3.284 47 T HA 0.222 4.572 4.350 -0.000 0.000 0.252 47 T C 0.294 174.965 174.700 -0.048 0.000 1.144 47 T CA -0.220 61.822 62.100 -0.097 0.000 1.021 47 T CB -0.542 68.246 68.868 -0.133 0.000 0.984 47 T HN 0.666 nan 8.240 nan 0.000 0.545 48 K N 0.432 120.831 120.400 -0.001 0.000 2.578 48 K HA 0.239 4.559 4.320 -0.000 0.000 0.263 48 K C -1.267 175.317 176.600 -0.026 0.000 0.973 48 K CA -0.700 55.580 56.287 -0.011 0.000 0.909 48 K CB 1.546 34.006 32.500 -0.067 0.000 1.326 48 K HN 0.055 nan 8.250 nan 0.000 0.440 49 R N 3.420 123.894 120.500 -0.043 0.000 2.458 49 R HA 0.141 4.481 4.340 -0.000 0.000 0.303 49 R C -0.974 175.262 176.300 -0.107 0.000 1.013 49 R CA 0.126 56.174 56.100 -0.087 0.000 1.026 49 R CB 0.116 30.320 30.300 -0.159 0.000 0.948 49 R HN 0.619 nan 8.270 nan 0.000 0.417 50 C N 4.109 123.390 119.300 -0.033 0.000 2.376 50 C HA 0.379 4.839 4.460 -0.000 0.000 0.335 50 C C -0.384 174.475 174.990 -0.218 0.000 1.229 50 C CA -0.799 58.151 59.018 -0.114 0.000 1.867 50 C CB 1.012 28.675 27.740 -0.129 0.000 2.319 50 C HN 0.724 nan 8.230 nan 0.000 0.515 51 H N 3.080 122.165 119.070 0.024 0.000 2.641 51 H HA 0.207 4.763 4.556 -0.000 0.000 0.295 51 H C 0.855 176.139 175.328 -0.074 0.000 1.070 51 H CA -0.021 56.039 56.048 0.020 0.000 1.257 51 H CB 1.137 30.937 29.762 0.063 0.000 1.393 51 H HN 0.669 nan 8.280 nan 0.000 0.464 52 L N 2.640 123.859 121.223 -0.008 0.000 2.275 52 L HA -0.127 4.213 4.340 -0.000 0.000 0.215 52 L C 2.690 179.578 176.870 0.030 0.000 1.119 52 L CA 0.825 55.600 54.840 -0.108 0.000 0.790 52 L CB -0.116 41.843 42.059 -0.166 0.000 0.919 52 L HN 0.476 nan 8.230 nan 0.000 0.443 53 R N -0.455 120.161 120.500 0.193 0.000 2.120 53 R HA -0.139 4.201 4.340 -0.000 0.000 0.234 53 R C 2.002 178.427 176.300 0.210 0.000 1.123 53 R CA 1.755 58.038 56.100 0.304 0.000 0.975 53 R CB 0.004 30.407 30.300 0.170 0.000 0.866 53 R HN 0.275 nan 8.270 nan 0.000 0.446 54 S N 0.939 116.731 115.700 0.154 0.000 2.377 54 S HA -0.003 4.467 4.470 -0.000 0.000 0.223 54 S C 1.995 176.718 174.600 0.204 0.000 1.030 54 S CA 1.008 59.344 58.200 0.227 0.000 0.970 54 S CB -0.121 63.305 63.200 0.377 0.000 0.830 54 S HN 0.277 nan 8.310 nan 0.000 0.473 55 I N 1.650 122.136 120.570 -0.140 0.000 2.163 55 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 55 I C 2.119 178.167 176.117 -0.115 0.000 1.085 55 I CA 1.334 62.419 61.300 -0.358 0.000 1.347 55 I CB -0.493 37.103 38.000 -0.673 0.000 1.044 55 I HN 0.231 nan 8.210 nan 0.000 0.408 56 I N 0.100 120.611 120.570 -0.099 0.000 2.142 56 I HA -0.324 3.846 4.170 -0.000 0.000 0.240 56 I C 2.542 178.665 176.117 0.009 0.000 1.078 56 I CA 1.762 62.989 61.300 -0.122 0.000 1.343 56 I CB -0.648 37.296 38.000 -0.093 0.000 1.046 56 I HN 0.233 nan 8.210 nan 0.000 0.405 57 H N -0.044 119.128 119.070 0.169 0.000 2.387 57 H HA -0.199 4.357 4.556 -0.000 0.000 0.299 57 H C 2.228 177.702 175.328 0.245 0.000 1.090 57 H CA 1.700 57.895 56.048 0.246 0.000 1.332 57 H CB 0.040 29.871 29.762 0.115 0.000 1.386 57 H HN 0.359 nan 8.280 nan 0.000 0.516 58 E N 0.417 120.749 120.200 0.220 0.000 2.031 58 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 58 E C 2.080 178.550 176.600 -0.217 0.000 0.994 58 E CA 0.971 57.405 56.400 0.058 0.000 0.800 58 E CB -0.073 29.673 29.700 0.077 0.000 0.752 58 E HN 0.297 nan 8.360 nan 0.000 0.447 59 L N 1.233 122.387 121.223 -0.115 0.000 1.989 59 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 59 L C 2.299 179.248 176.870 0.132 0.000 1.071 59 L CA 1.651 56.497 54.840 0.011 0.000 0.749 59 L CB -0.580 41.489 42.059 0.016 0.000 0.890 59 L HN 0.248 nan 8.230 nan 0.000 0.431 60 L N -1.946 119.367 121.223 0.151 0.000 2.079 60 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 60 L C 2.421 179.384 176.870 0.156 0.000 1.081 60 L CA 1.727 56.691 54.840 0.206 0.000 0.752 60 L CB -0.852 41.362 42.059 0.258 0.000 0.896 60 L HN 0.567 nan 8.230 nan 0.000 0.433 61 W N 0.680 121.918 121.300 -0.103 0.000 2.358 61 W HA -0.225 4.436 4.660 0.001 0.000 0.303 61 W C 2.232 178.712 176.519 -0.065 0.000 1.208 61 W CA 1.199 58.412 57.345 -0.221 0.000 1.274 61 W CB -0.393 28.998 29.460 -0.116 0.000 1.138 61 W HN -0.020 nan 8.180 nan 0.000 0.515 62 F N 0.527 120.407 119.950 -0.117 0.000 2.051 62 F HA -0.186 4.341 4.527 0.000 0.000 0.296 62 F C 2.391 178.116 175.800 -0.126 0.000 1.122 62 F CA 1.529 59.273 58.000 -0.427 0.000 1.201 62 F CB -1.587 37.033 39.000 -0.633 0.000 0.978 62 F HN -0.196 nan 8.300 nan 0.000 0.472 63 L N -0.291 121.162 121.223 0.383 0.000 2.261 63 L HA -0.223 4.117 4.340 -0.000 0.000 0.216 63 L C 2.125 179.188 176.870 0.322 0.000 1.114 63 L CA 0.897 56.035 54.840 0.497 0.000 0.777 63 L CB -0.537 41.831 42.059 0.515 0.000 0.910 63 L HN 0.204 nan 8.230 nan 0.000 0.440 64 Q N -0.290 119.578 119.800 0.113 0.000 2.425 64 Q HA 0.102 4.442 4.340 -0.000 0.000 0.204 64 Q C 1.555 177.500 176.000 -0.093 0.000 0.933 64 Q CA 0.832 56.627 55.803 -0.014 0.000 0.939 64 Q CB 0.198 28.894 28.738 -0.071 0.000 1.044 64 Q HN 0.509 nan 8.270 nan 0.000 0.513 65 G N 2.005 110.748 108.800 -0.095 0.000 2.160 65 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.244 65 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.244 65 G C -0.470 174.286 174.900 -0.240 0.000 1.022 65 G CA 0.346 45.363 45.100 -0.139 0.000 0.741 65 G HN 0.344 nan 8.290 nan 0.000 0.508 66 D N -0.084 120.085 120.400 -0.386 0.000 2.210 66 D HA 0.618 5.258 4.640 -0.000 0.000 0.249 66 D C 1.540 177.419 176.300 -0.703 0.000 1.078 66 D CA 0.421 54.187 54.000 -0.390 0.000 0.875 66 D CB 1.041 41.721 40.800 -0.200 0.000 1.175 66 D HN 0.280 nan 8.370 nan 0.000 0.440 67 T N 0.013 114.422 114.554 -0.242 0.000 3.091 67 T HA 0.190 4.540 4.350 -0.000 0.000 0.277 67 T C 0.384 175.258 174.700 0.290 0.000 0.996 67 T CA -0.665 61.349 62.100 -0.142 0.000 0.897 67 T CB -0.147 68.621 68.868 -0.166 0.000 1.109 67 T HN 0.255 nan 8.240 nan 0.000 0.534 68 N N 1.983 120.929 118.700 0.411 0.000 2.400 68 N HA 0.281 5.021 4.740 -0.000 0.000 0.288 68 N C 1.136 176.838 175.510 0.320 0.000 1.024 68 N CA -0.586 52.652 53.050 0.313 0.000 0.894 68 N CB 1.767 40.364 38.487 0.182 0.000 1.173 68 N HN 0.439 nan 8.380 nan 0.000 0.487 69 I N 1.281 121.880 120.570 0.050 0.000 3.241 69 I HA -0.013 4.157 4.170 -0.000 0.000 0.280 69 I C 1.698 177.615 176.117 -0.333 0.000 1.320 69 I CA 0.396 61.514 61.300 -0.303 0.000 1.413 69 I CB -0.229 37.525 38.000 -0.410 0.000 1.060 69 I HN 0.378 nan 8.210 nan 0.000 0.500 70 A N 2.236 125.006 122.820 -0.084 0.000 1.859 70 A HA -0.335 3.985 4.320 -0.000 0.000 0.218 70 A C 2.319 179.900 177.584 -0.005 0.000 1.209 70 A CA 2.389 54.423 52.037 -0.004 0.000 0.639 70 A CB -1.451 17.600 19.000 0.085 0.000 0.835 70 A HN 0.700 nan 8.150 nan 0.000 0.450 71 Y N 0.647 120.919 120.300 -0.047 0.000 2.102 71 Y HA -0.252 4.299 4.550 0.000 0.000 0.280 71 Y C 2.002 177.802 175.900 -0.168 0.000 1.178 71 Y CA 2.148 60.224 58.100 -0.041 0.000 1.146 71 Y CB -0.427 38.086 38.460 0.090 0.000 0.968 71 Y HN 0.244 nan 8.280 nan 0.000 0.504 72 L N -0.814 120.190 121.223 -0.365 0.000 2.079 72 L HA -0.293 4.047 4.340 -0.000 0.000 0.210 72 L C 2.434 179.103 176.870 -0.335 0.000 1.081 72 L CA 1.906 56.464 54.840 -0.470 0.000 0.752 72 L CB -0.833 40.909 42.059 -0.528 0.000 0.896 72 L HN 0.400 nan 8.230 nan 0.000 0.433 73 H N -0.310 118.588 119.070 -0.286 0.000 2.357 73 H HA -0.134 4.422 4.556 0.000 0.000 0.301 73 H C 2.137 177.307 175.328 -0.263 0.000 1.082 73 H CA 0.963 56.876 56.048 -0.225 0.000 1.342 73 H CB 0.195 29.875 29.762 -0.137 0.000 1.389 73 H HN 0.391 nan 8.280 nan 0.000 0.511 74 E N 0.588 120.697 120.200 -0.153 0.000 2.219 74 E HA -0.182 4.168 4.350 -0.000 0.000 0.198 74 E C 0.644 177.050 176.600 -0.323 0.000 0.998 74 E CA 1.182 57.458 56.400 -0.207 0.000 0.818 74 E CB -0.114 29.465 29.700 -0.202 0.000 0.741 74 E HN 0.562 nan 8.360 nan 0.000 0.477 75 N N 0.348 118.748 118.700 -0.500 0.000 2.275 75 N HA 0.075 4.815 4.740 -0.000 0.000 0.236 75 N C -0.429 174.796 175.510 -0.475 0.000 1.154 75 N CA -0.131 52.537 53.050 -0.635 0.000 0.866 75 N CB 0.581 38.302 38.487 -1.277 0.000 1.093 75 N HN -0.001 nan 8.380 nan 0.000 0.515 76 N N 0.363 118.885 118.700 -0.298 0.000 2.693 76 N HA -0.169 4.571 4.740 -0.000 0.000 0.249 76 N C -1.040 174.374 175.510 -0.159 0.000 1.119 76 N CA 0.454 53.385 53.050 -0.198 0.000 0.717 76 N CB -0.744 37.631 38.487 -0.188 0.000 1.071 76 N HN 0.019 nan 8.380 nan 0.000 0.555 77 V N 1.412 121.221 119.914 -0.174 0.000 2.408 77 V HA 0.142 4.262 4.120 -0.000 0.000 0.267 77 V C 1.694 177.769 176.094 -0.033 0.000 1.047 77 V CA 0.556 62.791 62.300 -0.109 0.000 0.937 77 V CB 1.336 33.080 31.823 -0.131 0.000 0.999 77 V HN 0.406 nan 8.190 nan 0.000 0.472 78 T N 1.385 115.925 114.554 -0.023 0.000 3.069 78 T HA 0.059 4.409 4.350 -0.000 0.000 0.252 78 T C 1.606 176.266 174.700 -0.067 0.000 1.053 78 T CA 0.565 62.666 62.100 0.001 0.000 0.964 78 T CB -0.295 68.558 68.868 -0.024 0.000 1.005 78 T HN 0.619 nan 8.240 nan 0.000 0.532 79 I N -2.513 117.977 120.570 -0.134 0.000 2.300 79 I HA -0.039 4.131 4.170 -0.000 0.000 0.252 79 I C 1.562 177.418 176.117 -0.435 0.000 1.119 79 I CA 1.266 62.377 61.300 -0.314 0.000 1.384 79 I CB -0.623 37.114 38.000 -0.439 0.000 1.062 79 I HN 0.202 nan 8.210 nan 0.000 0.426 80 W N 1.481 122.725 121.300 -0.093 0.000 3.239 80 W HA 0.185 4.846 4.660 0.000 0.000 0.348 80 W C 1.564 178.080 176.519 -0.004 0.000 1.183 80 W CA -0.456 56.891 57.345 0.003 0.000 1.819 80 W CB 0.012 29.493 29.460 0.035 0.000 1.091 80 W HN 0.058 nan 8.180 nan 0.000 0.629 81 D N 1.026 121.474 120.400 0.079 0.000 2.092 81 D HA -0.224 4.416 4.640 -0.000 0.000 0.193 81 D C 1.796 178.126 176.300 0.051 0.000 0.994 81 D CA 1.613 55.663 54.000 0.083 0.000 0.828 81 D CB -0.490 40.356 40.800 0.078 0.000 0.963 81 D HN 0.388 nan 8.370 nan 0.000 0.450 82 E N -0.935 119.195 120.200 -0.116 0.000 2.510 82 E HA -0.159 4.191 4.350 -0.000 0.000 0.202 82 E C 1.316 177.829 176.600 -0.146 0.000 1.072 82 E CA 0.453 56.702 56.400 -0.252 0.000 0.883 82 E CB -0.386 28.990 29.700 -0.540 0.000 0.818 82 E HN 0.582 nan 8.360 nan 0.000 0.548 83 W N 0.620 122.022 121.300 0.170 0.000 2.873 83 W HA 0.372 5.033 4.660 0.000 0.000 0.282 83 W C 0.925 177.551 176.519 0.179 0.000 1.118 83 W CA -0.381 57.094 57.345 0.217 0.000 1.480 83 W CB 0.739 30.440 29.460 0.401 0.000 0.954 83 W HN -0.078 nan 8.180 nan 0.000 0.591 84 A N 1.919 124.980 122.820 0.403 0.000 2.366 84 A HA 0.220 4.540 4.320 -0.000 0.000 0.249 84 A C 0.054 177.750 177.584 0.186 0.000 1.084 84 A CA -0.010 52.178 52.037 0.252 0.000 0.794 84 A CB 0.012 19.124 19.000 0.186 0.000 1.034 84 A HN 0.215 nan 8.150 nan 0.000 0.491 85 D N -0.278 120.203 120.400 0.135 0.000 2.478 85 D HA 0.110 4.750 4.640 -0.000 0.000 0.274 85 D C 0.962 177.314 176.300 0.087 0.000 1.234 85 D CA 0.125 54.187 54.000 0.103 0.000 1.069 85 D CB -0.055 40.790 40.800 0.075 0.000 1.113 85 D HN 0.671 nan 8.370 nan 0.000 0.571 86 E N -0.729 119.512 120.200 0.069 0.000 2.331 86 E HA -0.247 4.103 4.350 -0.000 0.000 0.199 86 E C 0.507 177.142 176.600 0.059 0.000 1.008 86 E CA 1.186 57.622 56.400 0.059 0.000 0.843 86 E CB -0.655 29.073 29.700 0.046 0.000 0.761 86 E HN 0.373 nan 8.360 nan 0.000 0.507 87 N N -0.185 118.550 118.700 0.058 0.000 2.280 87 N HA 0.157 4.897 4.740 -0.000 0.000 0.192 87 N C 0.708 176.257 175.510 0.065 0.000 1.109 87 N CA 0.586 53.669 53.050 0.056 0.000 0.855 87 N CB 1.409 39.923 38.487 0.046 0.000 0.974 87 N HN 0.338 nan 8.380 nan 0.000 0.482 88 G N -0.018 108.827 108.800 0.076 0.000 2.159 88 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.256 88 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.256 88 G C -0.645 174.309 174.900 0.090 0.000 0.977 88 G CA -0.152 44.992 45.100 0.074 0.000 0.652 88 G HN 0.272 nan 8.290 nan 0.000 0.531 89 D N -0.375 120.078 120.400 0.088 0.000 2.264 89 D HA 0.512 5.152 4.640 -0.000 0.000 0.249 89 D C 1.455 177.811 176.300 0.093 0.000 1.070 89 D CA -0.250 53.801 54.000 0.084 0.000 0.912 89 D CB 1.423 42.252 40.800 0.048 0.000 1.193 89 D HN 0.137 nan 8.370 nan 0.000 0.427 90 L N 0.805 122.074 121.223 0.077 0.000 2.701 90 L HA 0.256 4.596 4.340 -0.000 0.000 0.238 90 L C 1.248 178.091 176.870 -0.045 0.000 1.106 90 L CA 0.093 54.963 54.840 0.050 0.000 0.898 90 L CB 0.224 42.307 42.059 0.040 0.000 1.188 90 L HN 0.663 nan 8.230 nan 0.000 0.508 91 G N 1.231 109.999 108.800 -0.053 0.000 2.582 91 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.222 91 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.222 91 G C -2.638 172.175 174.900 -0.145 0.000 1.311 91 G CA -0.496 44.545 45.100 -0.098 0.000 0.915 91 G HN -0.065 nan 8.290 nan 0.000 0.528 92 P HA 0.372 nan 4.420 nan 0.000 0.220 92 P C 0.867 177.999 177.300 -0.280 0.000 1.806 92 P CA 0.442 63.417 63.100 -0.207 0.000 0.976 92 P CB -0.156 31.425 31.700 -0.198 0.000 1.952 93 V N -1.211 118.510 119.914 -0.322 0.000 3.709 93 V HA 0.125 4.245 4.120 -0.000 0.000 0.276 93 V C 1.580 177.391 176.094 -0.472 0.000 0.967 93 V CA -0.335 61.682 62.300 -0.472 0.000 0.944 93 V CB -1.038 30.475 31.823 -0.516 0.000 1.243 93 V HN 0.096 nan 8.190 nan 0.000 0.413 94 Y N 1.422 121.452 120.300 -0.449 0.000 1.987 94 Y HA -0.348 4.202 4.550 -0.000 0.000 0.222 94 Y C 2.753 178.140 175.900 -0.855 0.000 1.222 94 Y CA 2.968 60.605 58.100 -0.770 0.000 1.007 94 Y CB -1.962 35.689 38.460 -1.348 0.000 0.811 94 Y HN 0.789 nan 8.280 nan 0.000 0.530 95 G N -0.770 107.662 108.800 -0.613 0.000 2.574 95 G HA2 -0.410 3.550 3.960 -0.000 0.000 0.220 95 G HA3 -0.410 3.550 3.960 -0.000 0.000 0.220 95 G C 1.639 176.413 174.900 -0.211 0.000 1.173 95 G CA 1.782 46.611 45.100 -0.452 0.000 0.772 95 G HN 0.352 nan 8.290 nan 0.000 0.585 96 K N 0.213 120.484 120.400 -0.215 0.000 2.063 96 K HA -0.088 4.232 4.320 -0.000 0.000 0.208 96 K C 2.574 179.185 176.600 0.018 0.000 1.048 96 K CA 1.455 57.677 56.287 -0.109 0.000 0.928 96 K CB -0.282 32.132 32.500 -0.145 0.000 0.713 96 K HN 0.282 nan 8.250 nan 0.000 0.442 97 Q N -1.227 118.601 119.800 0.046 0.000 2.245 97 Q HA -0.079 4.261 4.340 -0.000 0.000 0.201 97 Q C 1.885 178.186 176.000 0.501 0.000 0.955 97 Q CA 0.949 56.909 55.803 0.262 0.000 0.870 97 Q CB -0.296 28.594 28.738 0.254 0.000 0.945 97 Q HN 0.391 nan 8.270 nan 0.000 0.461 98 W N 1.100 122.491 121.300 0.151 0.000 2.409 98 W HA 0.003 4.663 4.660 -0.000 0.000 0.299 98 W C 1.990 178.601 176.519 0.153 0.000 1.203 98 W CA 0.509 57.959 57.345 0.175 0.000 1.298 98 W CB -0.085 29.488 29.460 0.188 0.000 1.127 98 W HN 0.085 nan 8.180 nan 0.000 0.528 99 R N -0.805 119.903 120.500 0.347 0.000 2.237 99 R HA 0.322 4.662 4.340 -0.000 0.000 0.195 99 R C 0.323 176.704 176.300 0.135 0.000 0.956 99 R CA 0.822 57.040 56.100 0.196 0.000 1.029 99 R CB -0.235 30.114 30.300 0.082 0.000 0.972 99 R HN -0.010 nan 8.270 nan 0.000 0.493 100 A N 0.490 123.408 122.820 0.163 0.000 3.422 100 A HA 0.130 4.450 4.320 -0.000 0.000 0.271 100 A C -1.171 176.615 177.584 0.337 0.000 1.104 100 A CA -0.676 51.468 52.037 0.180 0.000 0.899 100 A CB -0.123 18.842 19.000 -0.059 0.000 1.309 100 A HN 0.306 nan 8.150 nan 0.000 0.580 101 W N 4.264 125.649 121.300 0.143 0.000 2.469 101 W HA 0.258 4.917 4.660 -0.000 0.000 0.321 101 W C -2.822 173.753 176.519 0.093 0.000 1.415 101 W CA -1.668 55.740 57.345 0.105 0.000 1.308 101 W CB 0.780 30.283 29.460 0.071 0.000 1.368 101 W HN 0.353 nan 8.180 nan 0.000 0.546 102 P HA 0.018 nan 4.420 nan 0.000 0.276 102 P C 0.193 177.471 177.300 -0.036 0.000 1.253 102 P CA 0.267 63.283 63.100 -0.140 0.000 0.766 102 P CB 0.897 32.483 31.700 -0.190 0.000 0.845 103 T N 1.559 116.108 114.554 -0.008 0.000 2.828 103 T HA 0.256 4.606 4.350 -0.000 0.000 0.290 103 T C -1.594 173.099 174.700 -0.011 0.000 1.019 103 T CA -1.596 60.548 62.100 0.074 0.000 1.031 103 T CB -0.200 68.695 68.868 0.044 0.000 1.001 103 T HN 0.145 nan 8.240 nan 0.000 0.531 104 P HA -0.065 nan 4.420 nan 0.000 0.218 104 P C 1.027 178.311 177.300 -0.026 0.000 1.148 104 P CA 0.979 64.075 63.100 -0.007 0.000 0.822 104 P CB -0.050 31.660 31.700 0.015 0.000 0.784 105 D N -1.856 118.531 120.400 -0.023 0.000 2.325 105 D HA 0.069 4.709 4.640 -0.000 0.000 0.234 105 D C 1.195 177.467 176.300 -0.047 0.000 1.122 105 D CA 0.603 54.586 54.000 -0.027 0.000 0.850 105 D CB -0.482 40.310 40.800 -0.013 0.000 0.921 105 D HN 0.251 nan 8.370 nan 0.000 0.513 106 G N 0.726 109.474 108.800 -0.086 0.000 2.194 106 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.236 106 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.236 106 G C 0.479 175.264 174.900 -0.193 0.000 0.987 106 G CA -0.136 44.893 45.100 -0.118 0.000 0.635 106 G HN 0.425 nan 8.290 nan 0.000 0.520 107 R N -0.274 120.114 120.500 -0.186 0.000 2.719 107 R HA 0.753 5.093 4.340 -0.000 0.000 0.233 107 R C -0.254 175.837 176.300 -0.349 0.000 1.257 107 R CA -0.736 55.272 56.100 -0.154 0.000 1.109 107 R CB 0.689 30.982 30.300 -0.013 0.000 1.447 107 R HN 0.413 nan 8.270 nan 0.000 0.537 108 H N 0.109 119.218 119.070 0.065 0.000 2.768 108 H HA 0.363 4.920 4.556 0.000 0.000 0.371 108 H C -0.635 174.755 175.328 0.104 0.000 1.151 108 H CA -0.778 55.329 56.048 0.098 0.000 1.165 108 H CB 2.004 31.808 29.762 0.070 0.000 1.722 108 H HN 0.165 nan 8.280 nan 0.000 0.543 109 I N 2.107 122.840 120.570 0.272 0.000 2.354 109 I HA 0.015 4.185 4.170 -0.000 0.000 0.292 109 I C 0.385 176.603 176.117 0.169 0.000 0.989 109 I CA -0.451 60.947 61.300 0.163 0.000 1.188 109 I CB 1.229 39.270 38.000 0.069 0.000 1.342 109 I HN 0.538 nan 8.210 nan 0.000 0.457 110 D N 6.258 126.729 120.400 0.118 0.000 2.468 110 D HA 0.158 4.798 4.640 -0.000 0.000 0.218 110 D C 1.052 177.413 176.300 0.102 0.000 1.155 110 D CA -0.109 53.966 54.000 0.124 0.000 0.924 110 D CB 0.772 41.635 40.800 0.104 0.000 1.029 110 D HN 0.449 nan 8.370 nan 0.000 0.515 111 Q N 2.466 122.323 119.800 0.095 0.000 2.135 111 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 111 Q C 1.692 177.701 176.000 0.014 0.000 0.981 111 Q CA 0.895 56.700 55.803 0.003 0.000 0.856 111 Q CB 0.372 29.074 28.738 -0.060 0.000 0.902 111 Q HN 0.591 nan 8.270 nan 0.000 0.425 112 I N 0.493 121.133 120.570 0.115 0.000 2.202 112 I HA -0.209 3.961 4.170 -0.000 0.000 0.242 112 I C 2.209 178.396 176.117 0.116 0.000 1.091 112 I CA 1.465 62.843 61.300 0.130 0.000 1.368 112 I CB -1.585 36.612 38.000 0.330 0.000 1.058 112 I HN 0.174 nan 8.210 nan 0.000 0.410 113 T N 0.983 115.669 114.554 0.220 0.000 2.759 113 T HA -0.166 4.184 4.350 -0.000 0.000 0.269 113 T C 1.907 176.641 174.700 0.057 0.000 1.042 113 T CA 2.150 64.350 62.100 0.168 0.000 1.140 113 T CB -0.314 68.668 68.868 0.190 0.000 0.864 113 T HN 0.386 nan 8.240 nan 0.000 0.455 114 T N 1.503 116.077 114.554 0.033 0.000 2.708 114 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 114 T C 2.136 176.812 174.700 -0.040 0.000 1.037 114 T CA 0.877 62.971 62.100 -0.011 0.000 1.146 114 T CB -0.535 68.314 68.868 -0.033 0.000 0.865 114 T HN 0.144 nan 8.240 nan 0.000 0.435 115 V N 1.576 121.456 119.914 -0.057 0.000 2.343 115 V HA -0.104 4.016 4.120 -0.000 0.000 0.247 115 V C 2.504 178.521 176.094 -0.130 0.000 1.051 115 V CA 1.163 63.407 62.300 -0.093 0.000 1.036 115 V CB -0.559 31.202 31.823 -0.104 0.000 0.654 115 V HN 0.340 nan 8.190 nan 0.000 0.451 116 L N 0.189 121.340 121.223 -0.121 0.000 2.042 116 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 116 L C 2.135 178.954 176.870 -0.085 0.000 1.076 116 L CA 2.001 56.764 54.840 -0.129 0.000 0.749 116 L CB -1.846 40.146 42.059 -0.112 0.000 0.893 116 L HN 0.471 nan 8.230 nan 0.000 0.432 117 N N -1.262 117.407 118.700 -0.051 0.000 2.309 117 N HA -0.179 4.561 4.740 -0.000 0.000 0.182 117 N C 1.684 177.168 175.510 -0.043 0.000 1.018 117 N CA 0.548 53.577 53.050 -0.036 0.000 0.876 117 N CB 0.091 38.569 38.487 -0.015 0.000 0.972 117 N HN 0.515 nan 8.380 nan 0.000 0.434 118 Q N 0.552 120.320 119.800 -0.053 0.000 2.096 118 Q HA -0.002 4.338 4.340 -0.000 0.000 0.197 118 Q C 2.069 178.034 176.000 -0.058 0.000 0.964 118 Q CA 0.728 56.502 55.803 -0.049 0.000 0.838 118 Q CB 0.054 28.765 28.738 -0.046 0.000 0.906 118 Q HN 0.385 nan 8.270 nan 0.000 0.444 119 L N 0.674 121.847 121.223 -0.083 0.000 2.131 119 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 119 L C 2.172 178.999 176.870 -0.072 0.000 1.092 119 L CA 1.295 56.080 54.840 -0.091 0.000 0.759 119 L CB -0.202 41.769 42.059 -0.147 0.000 0.903 119 L HN 0.152 nan 8.230 nan 0.000 0.435 120 K N -0.355 120.007 120.400 -0.065 0.000 2.137 120 K HA -0.029 4.291 4.320 -0.000 0.000 0.202 120 K C 1.491 178.068 176.600 -0.039 0.000 1.052 120 K CA 1.271 57.528 56.287 -0.049 0.000 0.961 120 K CB 0.002 32.476 32.500 -0.043 0.000 0.741 120 K HN 0.298 nan 8.250 nan 0.000 0.452 121 N N 0.090 118.768 118.700 -0.036 0.000 2.368 121 N HA -0.052 4.688 4.740 -0.000 0.000 0.178 121 N C -0.334 175.158 175.510 -0.031 0.000 1.076 121 N CA 0.517 53.549 53.050 -0.029 0.000 0.889 121 N CB 0.672 39.145 38.487 -0.024 0.000 1.040 121 N HN 0.006 nan 8.380 nan 0.000 0.463 122 D N -0.533 119.846 120.400 -0.036 0.000 3.060 122 D HA 0.134 4.774 4.640 -0.000 0.000 0.326 122 D C -2.063 174.211 176.300 -0.042 0.000 1.253 122 D CA -1.619 52.360 54.000 -0.035 0.000 0.737 122 D CB 0.692 41.475 40.800 -0.029 0.000 1.260 122 D HN -0.068 nan 8.370 nan 0.000 0.542 123 P HA -0.108 nan 4.420 nan 0.000 0.221 123 P C 0.509 177.757 177.300 -0.087 0.000 1.145 123 P CA 0.830 63.890 63.100 -0.067 0.000 0.795 123 P CB 0.456 32.112 31.700 -0.074 0.000 0.775 124 D N -0.250 120.105 120.400 -0.076 0.000 2.347 124 D HA -0.025 4.615 4.640 -0.000 0.000 0.215 124 D C 0.971 177.242 176.300 -0.048 0.000 0.976 124 D CA 0.446 54.397 54.000 -0.083 0.000 0.884 124 D CB -0.206 40.558 40.800 -0.059 0.000 0.915 124 D HN 0.161 nan 8.370 nan 0.000 0.526 125 S N 0.328 116.009 115.700 -0.031 0.000 2.554 125 S HA -0.042 4.428 4.470 -0.000 0.000 0.290 125 S C 1.042 175.654 174.600 0.019 0.000 1.309 125 S CA 0.081 58.276 58.200 -0.008 0.000 1.047 125 S CB 0.604 63.797 63.200 -0.011 0.000 0.828 125 S HN 0.125 nan 8.310 nan 0.000 0.509 126 R N 2.322 122.841 120.500 0.032 0.000 2.546 126 R HA 0.239 4.579 4.340 -0.000 0.000 0.320 126 R C 0.576 176.905 176.300 0.049 0.000 1.021 126 R CA -0.033 56.106 56.100 0.065 0.000 1.088 126 R CB 0.310 30.647 30.300 0.062 0.000 1.278 126 R HN 0.538 nan 8.270 nan 0.000 0.557 127 R N 0.460 120.974 120.500 0.023 0.000 2.629 127 R HA 0.296 4.636 4.340 -0.000 0.000 0.386 127 R C -0.198 176.086 176.300 -0.027 0.000 1.071 127 R CA -0.139 55.959 56.100 -0.003 0.000 1.104 127 R CB 0.663 30.952 30.300 -0.018 0.000 1.370 127 R HN 0.046 nan 8.270 nan 0.000 0.574 128 I N 2.399 122.974 120.570 0.009 0.000 2.278 128 I HA 0.179 4.349 4.170 -0.000 0.000 0.300 128 I C -0.192 175.912 176.117 -0.022 0.000 1.174 128 I CA 0.462 61.775 61.300 0.022 0.000 1.347 128 I CB -0.131 37.932 38.000 0.104 0.000 1.473 128 I HN 0.037 nan 8.210 nan 0.000 0.595 129 I N 5.118 125.584 120.570 -0.173 0.000 2.730 129 I HA 0.503 4.673 4.170 -0.000 0.000 0.298 129 I C -0.649 175.118 176.117 -0.582 0.000 1.089 129 I CA -0.981 60.061 61.300 -0.429 0.000 1.041 129 I CB 2.853 40.563 38.000 -0.483 0.000 1.235 129 I HN -0.015 nan 8.210 nan 0.000 0.423 130 V N 3.263 122.597 119.914 -0.967 0.000 2.588 130 V HA 0.465 4.585 4.120 -0.000 0.000 0.304 130 V C -0.451 175.140 176.094 -0.837 0.000 1.042 130 V CA -0.472 61.252 62.300 -0.959 0.000 0.877 130 V CB 1.952 32.868 31.823 -1.511 0.000 0.996 130 V HN 0.753 nan 8.190 nan 0.000 0.425 131 S N 2.786 118.274 115.700 -0.354 0.000 2.561 131 S HA 0.715 5.185 4.470 -0.000 0.000 0.303 131 S C 0.583 175.461 174.600 0.463 0.000 1.110 131 S CA 0.248 58.472 58.200 0.041 0.000 1.034 131 S CB 1.838 65.092 63.200 0.089 0.000 1.010 131 S HN 0.991 nan 8.310 nan 0.000 0.482 132 A N 4.495 127.676 122.820 0.602 0.000 2.220 132 A HA 0.239 4.559 4.320 -0.000 0.000 0.211 132 A C 0.611 178.448 177.584 0.423 0.000 1.176 132 A CA -0.372 51.998 52.037 0.555 0.000 0.834 132 A CB -0.011 19.330 19.000 0.569 0.000 0.868 132 A HN 0.853 nan 8.150 nan 0.000 0.488 133 W N 2.254 123.784 121.300 0.383 0.000 2.081 133 W HA 0.206 4.866 4.660 -0.000 0.000 0.433 133 W C -0.338 176.357 176.519 0.294 0.000 0.876 133 W CA -0.348 57.159 57.345 0.270 0.000 1.631 133 W CB -0.412 29.206 29.460 0.263 0.000 1.757 133 W HN 0.397 nan 8.180 nan 0.000 0.298 134 N N 3.337 121.908 118.700 -0.214 0.000 2.767 134 N HA 0.081 4.821 4.740 -0.000 0.000 0.238 134 N C 1.106 176.342 175.510 -0.456 0.000 1.083 134 N CA -0.314 52.448 53.050 -0.480 0.000 0.964 134 N CB 0.791 38.636 38.487 -1.070 0.000 1.252 134 N HN 0.054 nan 8.380 nan 0.000 0.512 135 V N 2.857 122.636 119.914 -0.225 0.000 2.313 135 V HA -0.285 3.835 4.120 -0.000 0.000 0.253 135 V C 2.276 178.253 176.094 -0.195 0.000 1.070 135 V CA 2.318 64.515 62.300 -0.171 0.000 1.057 135 V CB -0.787 31.076 31.823 0.066 0.000 0.653 135 V HN 0.805 nan 8.190 nan 0.000 0.450 136 G N -1.464 107.220 108.800 -0.193 0.000 2.776 136 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.209 136 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.209 136 G C 1.181 175.941 174.900 -0.234 0.000 1.145 136 G CA 0.464 45.455 45.100 -0.182 0.000 0.791 136 G HN 0.619 nan 8.290 nan 0.000 0.530 137 E N -0.661 119.348 120.200 -0.318 0.000 2.641 137 E HA 0.210 4.560 4.350 -0.000 0.000 0.224 137 E C 1.952 178.362 176.600 -0.317 0.000 0.951 137 E CA -0.335 55.881 56.400 -0.306 0.000 1.102 137 E CB 0.358 29.845 29.700 -0.356 0.000 1.091 137 E HN 0.301 nan 8.360 nan 0.000 0.507 138 L N 2.322 123.325 121.223 -0.367 0.000 2.013 138 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 138 L C 2.316 179.028 176.870 -0.262 0.000 1.073 138 L CA 1.834 56.438 54.840 -0.393 0.000 0.753 138 L CB -0.662 41.126 42.059 -0.452 0.000 0.890 138 L HN 0.243 nan 8.230 nan 0.000 0.432 139 D N 0.153 120.436 120.400 -0.195 0.000 2.354 139 D HA -0.231 4.409 4.640 -0.000 0.000 0.216 139 D C 1.592 177.812 176.300 -0.134 0.000 0.970 139 D CA 1.220 55.137 54.000 -0.139 0.000 0.905 139 D CB -0.168 40.569 40.800 -0.104 0.000 0.903 139 D HN 0.370 nan 8.370 nan 0.000 0.508 140 K N -0.893 119.410 120.400 -0.161 0.000 2.361 140 K HA 0.205 4.525 4.320 -0.000 0.000 0.194 140 K C 0.752 177.259 176.600 -0.155 0.000 1.032 140 K CA -0.115 56.088 56.287 -0.141 0.000 1.048 140 K CB 0.396 32.810 32.500 -0.143 0.000 0.842 140 K HN 0.156 nan 8.250 nan 0.000 0.526 141 M N 0.060 119.541 119.600 -0.199 0.000 2.249 141 M HA 0.162 4.642 4.480 -0.000 0.000 0.351 141 M C 1.157 177.339 176.300 -0.197 0.000 1.180 141 M CA -0.276 54.893 55.300 -0.219 0.000 1.127 141 M CB 1.466 33.889 32.600 -0.296 0.000 1.546 141 M HN 0.034 nan 8.290 nan 0.000 0.461 142 A N 2.922 125.632 122.820 -0.182 0.000 1.972 142 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 142 A C 0.449 177.791 177.584 -0.404 0.000 1.169 142 A CA 1.353 53.270 52.037 -0.200 0.000 0.635 142 A CB 0.072 19.028 19.000 -0.073 0.000 0.810 142 A HN 0.624 nan 8.150 nan 0.000 0.446 143 L N -2.592 118.411 121.223 -0.367 0.000 2.505 143 L HA 0.658 4.998 4.340 -0.000 0.000 0.259 143 L C -0.263 176.484 176.870 -0.205 0.000 0.952 143 L CA -0.215 54.407 54.840 -0.362 0.000 0.840 143 L CB 1.576 43.353 42.059 -0.470 0.000 1.358 143 L HN 0.181 nan 8.230 nan 0.000 0.409 144 A N 4.614 127.365 122.820 -0.113 0.000 2.425 144 A HA 0.659 4.979 4.320 -0.000 0.000 0.249 144 A C -2.390 175.215 177.584 0.035 0.000 1.084 144 A CA -1.048 50.929 52.037 -0.099 0.000 0.781 144 A CB -0.644 18.379 19.000 0.039 0.000 1.019 144 A HN 0.572 nan 8.150 nan 0.000 0.490 145 P HA 0.067 nan 4.420 nan 0.000 0.263 145 P C 0.203 177.752 177.300 0.416 0.000 1.175 145 P CA -0.123 62.980 63.100 0.005 0.000 0.761 145 P CB 0.409 32.111 31.700 0.002 0.000 0.794 146 C N 1.251 120.848 119.300 0.495 0.000 2.543 146 C HA 0.022 4.482 4.460 -0.000 0.000 0.289 146 C C 0.984 176.277 174.990 0.504 0.000 1.368 146 C CA 0.304 59.625 59.018 0.505 0.000 1.778 146 C CB -1.617 26.465 27.740 0.569 0.000 2.155 146 C HN 0.683 nan 8.230 nan 0.000 0.529 147 H N -0.096 119.333 119.070 0.597 0.000 2.911 147 H HA 0.590 5.146 4.556 -0.000 0.000 0.273 147 H C 0.511 176.229 175.328 0.649 0.000 1.157 147 H CA 0.256 56.589 56.048 0.475 0.000 1.402 147 H CB 0.412 30.427 29.762 0.421 0.000 1.463 147 H HN 0.275 nan 8.280 nan 0.000 0.475 148 A N 3.711 126.886 122.820 0.592 0.000 2.063 148 A HA 0.186 4.506 4.320 -0.000 0.000 0.211 148 A C -0.056 177.970 177.584 0.738 0.000 1.177 148 A CA 0.165 52.600 52.037 0.663 0.000 0.759 148 A CB 0.198 19.565 19.000 0.612 0.000 0.857 148 A HN 0.612 nan 8.150 nan 0.000 0.468 149 F N 0.408 120.637 119.950 0.466 0.000 2.605 149 F HA 0.546 5.073 4.527 -0.000 0.000 0.320 149 F C -1.733 174.283 175.800 0.360 0.000 1.159 149 F CA -1.894 56.313 58.000 0.345 0.000 0.999 149 F CB 1.418 40.512 39.000 0.156 0.000 1.258 149 F HN 0.164 nan 8.300 nan 0.000 0.464 150 F N 3.371 123.218 119.950 -0.172 0.000 2.588 150 F HA 0.719 5.247 4.527 0.001 0.000 0.310 150 F C -1.447 174.124 175.800 -0.383 0.000 1.082 150 F CA -0.999 56.888 58.000 -0.189 0.000 0.929 150 F CB 1.648 40.556 39.000 -0.153 0.000 1.254 150 F HN 0.602 nan 8.300 nan 0.000 0.455 151 Q N 2.056 121.756 119.800 -0.167 0.000 2.375 151 Q HA 0.625 4.965 4.340 -0.000 0.000 0.271 151 Q C -2.152 173.718 176.000 -0.218 0.000 1.074 151 Q CA -0.652 55.028 55.803 -0.204 0.000 0.808 151 Q CB 2.191 30.914 28.738 -0.025 0.000 1.327 151 Q HN 0.710 nan 8.270 nan 0.000 0.441 152 F N 1.840 121.842 119.950 0.086 0.000 2.483 152 F HA 0.588 5.114 4.527 -0.000 0.000 0.329 152 F C -0.724 175.192 175.800 0.195 0.000 1.064 152 F CA -0.462 57.622 58.000 0.141 0.000 0.986 152 F CB 1.455 40.505 39.000 0.084 0.000 1.218 152 F HN 0.539 nan 8.300 nan 0.000 0.484 153 Y N 0.481 120.930 120.300 0.249 0.000 2.519 153 Y HA 0.671 5.221 4.550 -0.000 0.000 0.336 153 Y C -2.039 173.929 175.900 0.113 0.000 1.089 153 Y CA -1.046 57.133 58.100 0.132 0.000 1.025 153 Y CB 1.543 40.056 38.460 0.089 0.000 1.318 153 Y HN 0.343 nan 8.280 nan 0.000 0.452 154 V N 4.275 123.973 119.914 -0.359 0.000 2.588 154 V HA 0.973 5.093 4.120 -0.000 0.000 0.304 154 V C -0.832 174.983 176.094 -0.465 0.000 1.042 154 V CA -0.259 61.884 62.300 -0.260 0.000 0.877 154 V CB 1.328 33.063 31.823 -0.147 0.000 0.996 154 V HN 0.998 nan 8.190 nan 0.000 0.425 155 A N 2.580 125.270 122.820 -0.216 0.000 2.491 155 A HA 0.682 5.002 4.320 -0.000 0.000 0.293 155 A C -0.428 177.140 177.584 -0.027 0.000 1.047 155 A CA -0.471 51.481 52.037 -0.141 0.000 0.735 155 A CB 1.052 20.024 19.000 -0.046 0.000 1.281 155 A HN 0.862 nan 8.150 nan 0.000 0.398 156 D N 1.592 121.976 120.400 -0.027 0.000 2.708 156 D HA -0.198 4.442 4.640 -0.000 0.000 0.236 156 D C 1.189 177.488 176.300 -0.001 0.000 1.146 156 D CA 2.786 56.784 54.000 -0.004 0.000 0.662 156 D CB -1.248 39.562 40.800 0.018 0.000 1.059 156 D HN 2.238 nan 8.370 nan 0.000 0.428 157 G N -0.604 108.187 108.800 -0.016 0.000 2.168 157 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.263 157 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.263 157 G C 0.305 175.206 174.900 0.002 0.000 0.977 157 G CA 0.982 46.076 45.100 -0.010 0.000 0.659 157 G HN 0.502 nan 8.290 nan 0.000 0.533 158 K N -0.595 119.814 120.400 0.015 0.000 2.156 158 K HA 0.692 5.012 4.320 -0.000 0.000 0.254 158 K C -0.629 176.007 176.600 0.061 0.000 0.950 158 K CA -1.034 55.277 56.287 0.041 0.000 0.849 158 K CB 2.084 34.623 32.500 0.065 0.000 1.100 158 K HN 0.106 nan 8.250 nan 0.000 0.434 159 L N 1.645 122.914 121.223 0.076 0.000 2.280 159 L HA 0.352 4.692 4.340 -0.000 0.000 0.287 159 L C -0.871 176.126 176.870 0.212 0.000 1.023 159 L CA 0.326 55.243 54.840 0.129 0.000 0.819 159 L CB 1.405 43.513 42.059 0.081 0.000 1.212 159 L HN 0.509 nan 8.230 nan 0.000 0.420 160 S N 3.228 119.111 115.700 0.305 0.000 2.704 160 S HA 0.746 5.216 4.470 -0.000 0.000 0.305 160 S C -1.307 173.509 174.600 0.361 0.000 1.107 160 S CA -0.598 57.786 58.200 0.307 0.000 0.993 160 S CB 1.704 65.070 63.200 0.278 0.000 1.110 160 S HN 0.820 nan 8.310 nan 0.000 0.534 161 C N 1.720 121.185 119.300 0.276 0.000 2.811 161 C HA 0.592 5.052 4.460 -0.000 0.000 0.352 161 C C -1.364 173.693 174.990 0.111 0.000 1.098 161 C CA -0.356 58.753 59.018 0.151 0.000 1.295 161 C CB 0.871 28.709 27.740 0.163 0.000 1.758 161 C HN 0.960 nan 8.230 nan 0.000 0.488 162 Q N 3.772 123.565 119.800 -0.013 0.000 2.333 162 Q HA 0.731 5.071 4.340 -0.000 0.000 0.267 162 Q C -1.537 174.440 176.000 -0.037 0.000 1.012 162 Q CA -0.644 55.102 55.803 -0.095 0.000 0.824 162 Q CB 1.834 30.513 28.738 -0.099 0.000 1.290 162 Q HN 0.802 nan 8.270 nan 0.000 0.449 163 L N 4.017 125.154 121.223 -0.144 0.000 2.334 163 L HA 0.485 4.825 4.340 -0.000 0.000 0.276 163 L C -1.938 174.827 176.870 -0.175 0.000 1.014 163 L CA -0.503 54.274 54.840 -0.106 0.000 0.815 163 L CB 1.510 43.419 42.059 -0.251 0.000 1.268 163 L HN 0.701 nan 8.230 nan 0.000 0.428 164 Y N 3.819 124.064 120.300 -0.092 0.000 2.356 164 Y HA 0.456 5.006 4.550 0.000 0.000 0.334 164 Y C -0.508 175.323 175.900 -0.115 0.000 0.958 164 Y CA -0.247 57.745 58.100 -0.180 0.000 1.196 164 Y CB 0.980 39.391 38.460 -0.082 0.000 1.137 164 Y HN 0.713 nan 8.280 nan 0.000 0.485 165 Q N 5.882 125.295 119.800 -0.644 0.000 2.400 165 Q HA 0.232 4.572 4.340 -0.000 0.000 0.255 165 Q C 0.763 176.562 176.000 -0.336 0.000 1.008 165 Q CA -0.695 54.969 55.803 -0.233 0.000 0.841 165 Q CB 0.867 29.574 28.738 -0.051 0.000 1.220 165 Q HN 0.945 nan 8.270 nan 0.000 0.474 166 R N 1.112 121.610 120.500 -0.003 0.000 2.148 166 R HA 0.067 4.407 4.340 -0.000 0.000 0.227 166 R C 0.411 176.805 176.300 0.157 0.000 1.103 166 R CA 0.668 56.824 56.100 0.094 0.000 0.983 166 R CB 0.247 30.642 30.300 0.158 0.000 0.874 166 R HN 0.233 nan 8.270 nan 0.000 0.451 167 S N -0.986 114.856 115.700 0.236 0.000 2.571 167 S HA 0.526 4.996 4.470 -0.000 0.000 0.284 167 S C -1.735 173.071 174.600 0.343 0.000 1.128 167 S CA -0.801 57.606 58.200 0.345 0.000 0.970 167 S CB 1.646 65.085 63.200 0.399 0.000 1.039 167 S HN 0.358 nan 8.310 nan 0.000 0.485 168 C N 4.750 124.182 119.300 0.219 0.000 2.432 168 C HA 0.543 5.003 4.460 -0.000 0.000 0.334 168 C C -0.892 173.850 174.990 -0.412 0.000 1.155 168 C CA -0.693 58.383 59.018 0.097 0.000 1.335 168 C CB 0.627 28.573 27.740 0.344 0.000 1.964 168 C HN 0.940 nan 8.230 nan 0.000 0.444 169 D N 4.503 124.859 120.400 -0.073 0.000 2.393 169 D HA 0.139 4.779 4.640 -0.000 0.000 0.232 169 D C 1.212 177.569 176.300 0.095 0.000 1.192 169 D CA 0.125 54.147 54.000 0.035 0.000 0.882 169 D CB 1.322 42.376 40.800 0.422 0.000 1.038 169 D HN 0.491 nan 8.370 nan 0.000 0.499 170 V N 4.653 124.570 119.914 0.005 0.000 2.324 170 V HA -0.251 3.869 4.120 -0.000 0.000 0.250 170 V C 2.041 178.250 176.094 0.191 0.000 1.060 170 V CA 1.498 63.824 62.300 0.043 0.000 1.042 170 V CB -0.755 31.023 31.823 -0.076 0.000 0.650 170 V HN 0.544 nan 8.190 nan 0.000 0.450 171 F N -0.288 119.750 119.950 0.146 0.000 2.098 171 F HA -0.037 4.490 4.527 -0.000 0.000 0.294 171 F C 1.995 177.868 175.800 0.121 0.000 1.107 171 F CA 1.651 59.739 58.000 0.147 0.000 1.234 171 F CB -0.013 39.026 39.000 0.066 0.000 1.002 171 F HN -0.031 nan 8.300 nan 0.000 0.472 172 L N -0.830 120.562 121.223 0.281 0.000 2.062 172 L HA 0.080 4.420 4.340 -0.000 0.000 0.202 172 L C 2.747 179.666 176.870 0.082 0.000 1.079 172 L CA 1.189 56.111 54.840 0.137 0.000 0.755 172 L CB -1.561 40.629 42.059 0.218 0.000 0.913 172 L HN 0.243 nan 8.230 nan 0.000 0.445 173 G N 0.040 108.928 108.800 0.146 0.000 2.402 173 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.216 173 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.216 173 G C 1.560 176.571 174.900 0.186 0.000 1.162 173 G CA 0.433 45.627 45.100 0.157 0.000 0.777 173 G HN 0.112 nan 8.290 nan 0.000 0.539 174 L N 1.793 123.101 121.223 0.141 0.000 1.990 174 L HA -0.019 4.321 4.340 -0.000 0.000 0.213 174 L C 0.082 176.923 176.870 -0.049 0.000 1.072 174 L CA 2.114 56.989 54.840 0.057 0.000 0.755 174 L CB -1.100 40.970 42.059 0.018 0.000 0.889 174 L HN 0.115 nan 8.230 nan 0.000 0.432 175 P HA -0.191 nan 4.420 nan 0.000 0.218 175 P C 1.580 178.785 177.300 -0.158 0.000 1.148 175 P CA 1.455 64.359 63.100 -0.327 0.000 0.822 175 P CB -0.126 31.330 31.700 -0.407 0.000 0.784 176 F N 0.327 120.190 119.950 -0.144 0.000 2.098 176 F HA -0.126 4.401 4.527 -0.000 0.000 0.294 176 F C 1.948 177.722 175.800 -0.043 0.000 1.107 176 F CA 1.689 59.643 58.000 -0.077 0.000 1.234 176 F CB -0.845 38.144 39.000 -0.017 0.000 1.002 176 F HN -0.135 nan 8.300 nan 0.000 0.472 177 N N 0.306 119.168 118.700 0.270 0.000 2.149 177 N HA -0.205 4.535 4.740 -0.000 0.000 0.188 177 N C 1.905 177.508 175.510 0.156 0.000 1.019 177 N CA 1.594 54.791 53.050 0.245 0.000 0.857 177 N CB -0.208 38.478 38.487 0.332 0.000 0.997 177 N HN 0.260 nan 8.380 nan 0.000 0.426 178 I N 1.098 121.674 120.570 0.011 0.000 2.142 178 I HA -0.253 3.917 4.170 -0.000 0.000 0.240 178 I C 2.495 178.362 176.117 -0.415 0.000 1.078 178 I CA 0.953 62.176 61.300 -0.129 0.000 1.343 178 I CB -0.406 37.421 38.000 -0.288 0.000 1.046 178 I HN 0.176 nan 8.210 nan 0.000 0.405 179 A N -0.423 122.147 122.820 -0.416 0.000 1.972 179 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 179 A C 2.469 179.877 177.584 -0.294 0.000 1.169 179 A CA 2.152 53.894 52.037 -0.491 0.000 0.635 179 A CB -0.712 18.087 19.000 -0.335 0.000 0.810 179 A HN 0.395 nan 8.150 nan 0.000 0.446 180 S N -1.706 113.859 115.700 -0.224 0.000 2.348 180 S HA -0.161 4.309 4.470 -0.000 0.000 0.221 180 S C 1.865 176.285 174.600 -0.300 0.000 1.033 180 S CA 1.605 59.685 58.200 -0.200 0.000 1.010 180 S CB -0.466 62.673 63.200 -0.102 0.000 0.891 180 S HN 0.641 nan 8.310 nan 0.000 0.442 181 Y N 1.422 121.494 120.300 -0.380 0.000 2.373 181 Y HA 0.178 4.728 4.550 -0.000 0.000 0.293 181 Y C 2.513 178.099 175.900 -0.524 0.000 1.129 181 Y CA 0.556 58.368 58.100 -0.479 0.000 1.226 181 Y CB -0.625 37.442 38.460 -0.655 0.000 1.000 181 Y HN 0.343 nan 8.280 nan 0.000 0.549 182 A N 0.117 122.616 122.820 -0.535 0.000 1.902 182 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 182 A C 2.259 179.920 177.584 0.127 0.000 1.181 182 A CA 1.251 53.094 52.037 -0.323 0.000 0.623 182 A CB -0.914 17.681 19.000 -0.676 0.000 0.818 182 A HN 0.412 nan 8.150 nan 0.000 0.443 183 L N -0.740 120.555 121.223 0.119 0.000 1.989 183 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 183 L C 2.538 179.422 176.870 0.024 0.000 1.071 183 L CA 2.409 57.311 54.840 0.104 0.000 0.749 183 L CB -0.847 41.133 42.059 -0.132 0.000 0.890 183 L HN 0.468 nan 8.230 nan 0.000 0.431 184 L N -0.346 120.845 121.223 -0.054 0.000 2.043 184 L HA -0.212 4.128 4.340 -0.000 0.000 0.212 184 L C 2.457 179.374 176.870 0.079 0.000 1.075 184 L CA 1.674 56.503 54.840 -0.019 0.000 0.752 184 L CB -0.669 41.361 42.059 -0.048 0.000 0.891 184 L HN 0.048 nan 8.230 nan 0.000 0.432 185 V N -0.621 119.381 119.914 0.147 0.000 2.332 185 V HA -0.338 3.782 4.120 -0.000 0.000 0.248 185 V C 2.556 178.693 176.094 0.072 0.000 1.055 185 V CA 2.035 64.445 62.300 0.182 0.000 1.038 185 V CB -1.011 30.916 31.823 0.174 0.000 0.651 185 V HN 0.576 nan 8.190 nan 0.000 0.450 186 H N -0.750 118.364 119.070 0.073 0.000 2.387 186 H HA -0.102 4.454 4.556 0.000 0.000 0.299 186 H C 2.352 177.696 175.328 0.027 0.000 1.090 186 H CA 2.015 58.104 56.048 0.069 0.000 1.332 186 H CB -0.024 29.793 29.762 0.092 0.000 1.386 186 H HN 0.404 nan 8.280 nan 0.000 0.516 187 M N -0.678 118.963 119.600 0.069 0.000 2.123 187 M HA -0.141 4.339 4.480 -0.000 0.000 0.263 187 M C 2.469 178.742 176.300 -0.045 0.000 1.069 187 M CA 1.115 56.349 55.300 -0.110 0.000 1.133 187 M CB -0.063 32.284 32.600 -0.422 0.000 1.356 187 M HN 0.109 nan 8.290 nan 0.000 0.415 188 M N 0.405 119.963 119.600 -0.070 0.000 2.080 188 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 188 M C 2.572 178.822 176.300 -0.083 0.000 1.068 188 M CA 1.992 57.212 55.300 -0.133 0.000 1.109 188 M CB -1.348 31.088 32.600 -0.273 0.000 1.342 188 M HN 0.380 nan 8.290 nan 0.000 0.405 189 A N -0.332 122.463 122.820 -0.042 0.000 1.908 189 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 189 A C 2.137 179.725 177.584 0.007 0.000 1.181 189 A CA 2.131 54.154 52.037 -0.023 0.000 0.627 189 A CB -0.934 18.052 19.000 -0.022 0.000 0.818 189 A HN 0.647 nan 8.150 nan 0.000 0.445 190 Q N -1.245 118.585 119.800 0.050 0.000 2.050 190 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 190 Q C 1.998 178.030 176.000 0.053 0.000 0.980 190 Q CA 1.530 57.379 55.803 0.076 0.000 0.840 190 Q CB -0.150 28.678 28.738 0.151 0.000 0.898 190 Q HN 0.605 nan 8.270 nan 0.000 0.424 191 Q N -0.911 118.924 119.800 0.058 0.000 2.437 191 Q HA -0.077 4.263 4.340 -0.000 0.000 0.210 191 Q C 1.245 177.232 176.000 -0.022 0.000 0.972 191 Q CA 0.716 56.532 55.803 0.022 0.000 0.903 191 Q CB 0.176 28.922 28.738 0.014 0.000 0.967 191 Q HN 0.436 nan 8.270 nan 0.000 0.486 192 C N 0.347 119.628 119.300 -0.032 0.000 3.255 192 C HA 0.149 4.609 4.460 -0.000 0.000 0.282 192 C C -0.006 174.967 174.990 -0.029 0.000 1.441 192 C CA -0.785 58.206 59.018 -0.045 0.000 1.785 192 C CB -0.134 27.560 27.740 -0.077 0.000 2.583 192 C HN 0.428 nan 8.230 nan 0.000 0.615 193 D N 1.472 121.864 120.400 -0.014 0.000 2.708 193 D HA -0.151 4.489 4.640 -0.000 0.000 0.236 193 D C -0.286 176.008 176.300 -0.009 0.000 1.146 193 D CA 0.923 54.919 54.000 -0.007 0.000 0.662 193 D CB -0.850 39.944 40.800 -0.010 0.000 1.059 193 D HN 0.484 nan 8.370 nan 0.000 0.428 194 L N -0.123 121.094 121.223 -0.009 0.000 2.303 194 L HA 0.392 4.732 4.340 -0.000 0.000 0.266 194 L C 0.876 177.746 176.870 0.001 0.000 1.011 194 L CA -1.030 53.805 54.840 -0.008 0.000 0.818 194 L CB 1.490 43.538 42.059 -0.018 0.000 1.326 194 L HN -0.235 nan 8.230 nan 0.000 0.435 195 E N 0.887 121.090 120.200 0.006 0.000 2.318 195 E HA 0.309 4.659 4.350 -0.000 0.000 0.265 195 E C -0.654 175.945 176.600 -0.002 0.000 1.069 195 E CA -0.561 55.844 56.400 0.009 0.000 0.893 195 E CB 1.872 31.584 29.700 0.021 0.000 1.076 195 E HN 0.332 nan 8.360 nan 0.000 0.414 196 V N -0.707 119.187 119.914 -0.035 0.000 2.686 196 V HA 0.637 4.757 4.120 -0.000 0.000 0.295 196 V C 0.673 176.777 176.094 0.017 0.000 1.055 196 V CA 0.122 62.380 62.300 -0.071 0.000 1.050 196 V CB 0.919 32.574 31.823 -0.280 0.000 0.984 196 V HN 0.685 nan 8.190 nan 0.000 0.482 197 G N 3.025 111.866 108.800 0.070 0.000 3.441 197 G HA2 0.375 4.335 3.960 -0.000 0.000 0.195 197 G HA3 0.375 4.335 3.960 -0.000 0.000 0.195 197 G C -0.571 174.409 174.900 0.133 0.000 1.633 197 G CA -0.352 44.814 45.100 0.109 0.000 0.895 197 G HN 0.715 nan 8.290 nan 0.000 0.654 198 D N -0.346 120.147 120.400 0.155 0.000 2.217 198 D HA 0.448 5.088 4.640 -0.000 0.000 0.248 198 D C -1.456 174.996 176.300 0.254 0.000 1.008 198 D CA -0.212 53.889 54.000 0.169 0.000 0.914 198 D CB 2.405 43.257 40.800 0.086 0.000 1.182 198 D HN 0.050 nan 8.370 nan 0.000 0.451 199 F N 2.042 122.085 119.950 0.155 0.000 2.375 199 F HA 0.338 4.865 4.527 -0.000 0.000 0.361 199 F C -1.105 174.819 175.800 0.207 0.000 1.117 199 F CA -0.862 57.248 58.000 0.183 0.000 1.037 199 F CB 0.790 39.919 39.000 0.215 0.000 1.192 199 F HN -0.045 nan 8.300 nan 0.000 0.452 200 V N 6.754 126.396 119.914 -0.454 0.000 2.370 200 V HA 0.148 4.268 4.120 -0.000 0.000 0.279 200 V C -0.920 174.755 176.094 -0.698 0.000 1.029 200 V CA -0.678 61.346 62.300 -0.460 0.000 0.870 200 V CB 1.026 32.689 31.823 -0.266 0.000 0.984 200 V HN 0.835 nan 8.190 nan 0.000 0.451 201 W N 4.614 125.515 121.300 -0.666 0.000 2.376 201 W HA 0.645 5.305 4.660 0.000 0.000 0.312 201 W C -0.216 176.142 176.519 -0.267 0.000 1.060 201 W CA -0.109 56.958 57.345 -0.463 0.000 1.221 201 W CB 1.600 30.958 29.460 -0.170 0.000 1.281 201 W HN 0.545 nan 8.180 nan 0.000 0.456 202 T N 4.902 118.862 114.554 -0.990 0.000 2.824 202 T HA 0.659 5.009 4.350 -0.000 0.000 0.282 202 T C -0.166 173.539 174.700 -1.659 0.000 0.993 202 T CA -0.528 60.989 62.100 -0.971 0.000 0.967 202 T CB 1.439 69.981 68.868 -0.542 0.000 0.960 202 T HN 0.584 nan 8.240 nan 0.000 0.441 203 G N 0.674 108.605 108.800 -1.447 0.000 2.481 203 G HA2 0.638 4.598 3.960 -0.000 0.000 0.315 203 G HA3 0.638 4.598 3.960 -0.000 0.000 0.315 203 G C 0.422 174.912 174.900 -0.684 0.000 1.231 203 G CA -0.526 43.882 45.100 -1.153 0.000 0.968 203 G HN 0.812 nan 8.290 nan 0.000 0.482 204 G N -0.512 107.994 108.800 -0.491 0.000 2.722 204 G HA2 0.164 4.124 3.960 -0.000 0.000 0.201 204 G HA3 0.164 4.124 3.960 -0.000 0.000 0.201 204 G C -0.059 174.932 174.900 0.153 0.000 1.926 204 G CA 0.035 45.021 45.100 -0.189 0.000 0.872 204 G HN 0.557 nan 8.290 nan 0.000 0.581 205 D N 1.569 122.176 120.400 0.345 0.000 2.359 205 D HA 0.248 4.888 4.640 -0.000 0.000 0.250 205 D C -0.520 175.994 176.300 0.356 0.000 1.264 205 D CA 0.249 54.479 54.000 0.383 0.000 0.911 205 D CB 0.176 41.160 40.800 0.305 0.000 1.056 205 D HN -0.032 nan 8.370 nan 0.000 0.499 206 T N 5.574 120.285 114.554 0.263 0.000 2.756 206 T HA 0.279 4.629 4.350 -0.000 0.000 0.290 206 T C 0.055 174.809 174.700 0.090 0.000 0.985 206 T CA -0.704 61.480 62.100 0.139 0.000 0.955 206 T CB 0.779 69.745 68.868 0.163 0.000 0.930 206 T HN 0.424 nan 8.240 nan 0.000 0.451 207 H N 1.746 120.830 119.070 0.023 0.000 2.906 207 H HA 0.777 5.333 4.556 -0.000 0.000 0.337 207 H C -1.692 173.592 175.328 -0.073 0.000 1.257 207 H CA -1.541 54.462 56.048 -0.074 0.000 1.192 207 H CB 1.336 30.981 29.762 -0.195 0.000 1.912 207 H HN 0.303 nan 8.280 nan 0.000 0.573 208 L N 1.628 122.867 121.223 0.027 0.000 2.441 208 L HA 0.279 4.619 4.340 -0.000 0.000 0.270 208 L C -1.345 175.515 176.870 -0.017 0.000 0.973 208 L CA -0.653 54.216 54.840 0.049 0.000 0.842 208 L CB 0.865 42.938 42.059 0.025 0.000 1.239 208 L HN 0.525 nan 8.230 nan 0.000 0.406 209 Y N 1.866 122.189 120.300 0.038 0.000 2.497 209 Y HA 0.043 4.593 4.550 -0.000 0.000 0.334 209 Y C 1.927 177.732 175.900 -0.158 0.000 1.199 209 Y CA 1.034 59.046 58.100 -0.146 0.000 1.425 209 Y CB 1.045 39.236 38.460 -0.448 0.000 1.291 209 Y HN 0.807 nan 8.280 nan 0.000 0.562 210 S N 0.879 116.612 115.700 0.055 0.000 2.374 210 S HA -0.280 4.190 4.470 -0.000 0.000 0.227 210 S C 1.143 175.746 174.600 0.005 0.000 1.037 210 S CA 1.598 59.811 58.200 0.022 0.000 1.024 210 S CB -0.535 62.681 63.200 0.027 0.000 0.861 210 S HN 0.835 nan 8.310 nan 0.000 0.456 211 N N 0.860 119.541 118.700 -0.033 0.000 2.416 211 N HA 0.013 4.753 4.740 -0.000 0.000 0.215 211 N C 0.283 175.849 175.510 0.093 0.000 1.208 211 N CA 0.178 53.223 53.050 -0.010 0.000 0.834 211 N CB -1.021 37.448 38.487 -0.030 0.000 1.072 211 N HN 0.747 nan 8.380 nan 0.000 0.472 212 H N -1.280 117.743 119.070 -0.078 0.000 3.233 212 H HA 0.269 4.824 4.556 -0.000 0.000 0.263 212 H C 1.133 176.307 175.328 -0.258 0.000 1.168 212 H CA -0.529 55.376 56.048 -0.240 0.000 1.159 212 H CB 0.624 30.255 29.762 -0.218 0.000 1.593 212 H HN 0.007 nan 8.280 nan 0.000 0.580 213 M N 0.899 120.476 119.600 -0.038 0.000 2.080 213 M HA -0.168 4.312 4.480 -0.000 0.000 0.260 213 M C 1.278 177.521 176.300 -0.095 0.000 1.068 213 M CA 1.453 56.681 55.300 -0.121 0.000 1.109 213 M CB -0.547 32.050 32.600 -0.005 0.000 1.342 213 M HN 0.314 nan 8.290 nan 0.000 0.405 214 D N 0.456 120.866 120.400 0.015 0.000 2.087 214 D HA -0.168 4.472 4.640 -0.000 0.000 0.192 214 D C 2.122 178.422 176.300 -0.001 0.000 0.993 214 D CA 1.345 55.385 54.000 0.068 0.000 0.828 214 D CB -0.509 40.310 40.800 0.031 0.000 0.968 214 D HN 0.481 nan 8.370 nan 0.000 0.448 215 Q N 0.418 120.138 119.800 -0.134 0.000 2.364 215 Q HA -0.062 4.278 4.340 -0.000 0.000 0.207 215 Q C 1.801 177.755 176.000 -0.077 0.000 0.970 215 Q CA 0.969 56.676 55.803 -0.160 0.000 0.888 215 Q CB -0.965 27.538 28.738 -0.393 0.000 0.951 215 Q HN 0.176 nan 8.270 nan 0.000 0.469 216 T N 1.084 115.541 114.554 -0.162 0.000 2.809 216 T HA -0.067 4.283 4.350 -0.000 0.000 0.260 216 T C 1.550 176.231 174.700 -0.030 0.000 1.039 216 T CA 1.137 63.212 62.100 -0.043 0.000 1.141 216 T CB -0.205 68.569 68.868 -0.158 0.000 0.869 216 T HN 0.425 nan 8.240 nan 0.000 0.437 217 H N 0.811 119.893 119.070 0.020 0.000 2.353 217 H HA -0.004 4.552 4.556 0.000 0.000 0.300 217 H C 2.306 177.648 175.328 0.023 0.000 1.090 217 H CA 1.164 57.221 56.048 0.016 0.000 1.327 217 H CB -0.706 29.060 29.762 0.005 0.000 1.383 217 H HN 0.185 nan 8.280 nan 0.000 0.508 218 L N 1.206 122.519 121.223 0.150 0.000 2.042 218 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 218 L C 2.509 179.428 176.870 0.082 0.000 1.076 218 L CA 1.820 56.719 54.840 0.099 0.000 0.749 218 L CB -0.685 41.424 42.059 0.084 0.000 0.893 218 L HN 0.174 nan 8.230 nan 0.000 0.432 219 Q N -0.913 118.954 119.800 0.111 0.000 2.167 219 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 219 Q C 2.181 178.205 176.000 0.039 0.000 0.970 219 Q CA 1.374 57.231 55.803 0.090 0.000 0.855 219 Q CB -0.133 28.721 28.738 0.193 0.000 0.911 219 Q HN 0.630 nan 8.270 nan 0.000 0.438 220 L N 0.014 121.270 121.223 0.055 0.000 2.376 220 L HA -0.071 4.269 4.340 -0.000 0.000 0.219 220 L C 1.963 178.847 176.870 0.023 0.000 1.133 220 L CA 0.477 55.338 54.840 0.035 0.000 0.816 220 L CB 0.039 42.130 42.059 0.053 0.000 0.933 220 L HN 0.135 nan 8.230 nan 0.000 0.449 221 S N -0.836 114.879 115.700 0.024 0.000 2.527 221 S HA 0.068 4.538 4.470 -0.000 0.000 0.222 221 S C 0.754 175.343 174.600 -0.018 0.000 0.985 221 S CA 0.285 58.494 58.200 0.014 0.000 0.921 221 S CB -0.068 63.148 63.200 0.028 0.000 0.772 221 S HN 0.351 nan 8.310 nan 0.000 0.529 222 R N 1.554 122.003 120.500 -0.084 0.000 2.457 222 R HA 0.415 4.755 4.340 -0.000 0.000 0.284 222 R C -0.577 175.629 176.300 -0.156 0.000 1.024 222 R CA -0.553 55.419 56.100 -0.213 0.000 1.025 222 R CB 0.598 30.532 30.300 -0.611 0.000 1.063 222 R HN -0.021 nan 8.270 nan 0.000 0.493 223 E N 3.996 124.164 120.200 -0.053 0.000 2.229 223 E HA 0.158 4.508 4.350 -0.000 0.000 0.283 223 E C -2.142 174.515 176.600 0.096 0.000 1.030 223 E CA -2.101 54.328 56.400 0.049 0.000 0.836 223 E CB 0.744 30.507 29.700 0.104 0.000 1.068 223 E HN 0.250 nan 8.360 nan 0.000 0.401 224 P HA 0.064 nan 4.420 nan 0.000 0.269 224 P C -0.675 176.693 177.300 0.113 0.000 1.209 224 P CA 0.052 63.205 63.100 0.087 0.000 0.776 224 P CB 0.847 32.591 31.700 0.074 0.000 0.876 225 R N 2.052 122.623 120.500 0.117 0.000 2.902 225 R HA 0.574 4.914 4.340 -0.000 0.000 0.258 225 R C -2.355 173.990 176.300 0.076 0.000 1.071 225 R CA -2.215 53.936 56.100 0.086 0.000 1.024 225 R CB -0.541 29.794 30.300 0.059 0.000 1.184 225 R HN 0.320 nan 8.270 nan 0.000 0.492 226 P HA -0.018 nan 4.420 nan 0.000 0.265 226 P C -0.364 176.989 177.300 0.087 0.000 1.187 226 P CA 0.311 63.451 63.100 0.067 0.000 0.766 226 P CB 0.406 32.137 31.700 0.052 0.000 0.820 227 L N 5.324 126.604 121.223 0.094 0.000 2.426 227 L HA 0.246 4.586 4.340 -0.000 0.000 0.271 227 L C -1.427 175.516 176.870 0.121 0.000 1.169 227 L CA -1.752 53.156 54.840 0.112 0.000 0.836 227 L CB 0.159 42.276 42.059 0.097 0.000 1.112 227 L HN 0.323 nan 8.230 nan 0.000 0.465 228 P HA 0.182 nan 4.420 nan 0.000 0.277 228 P C -1.152 176.194 177.300 0.078 0.000 1.276 228 P CA -0.471 62.696 63.100 0.112 0.000 0.788 228 P CB 0.907 32.667 31.700 0.100 0.000 1.114 229 K N -0.499 119.910 120.400 0.014 0.000 2.371 229 K HA 0.552 4.872 4.320 -0.000 0.000 0.251 229 K C -0.788 175.732 176.600 -0.133 0.000 0.934 229 K CA -0.837 55.445 56.287 -0.008 0.000 0.798 229 K CB 1.070 33.575 32.500 0.010 0.000 1.204 229 K HN 0.297 nan 8.250 nan 0.000 0.427 230 L N 3.414 124.504 121.223 -0.222 0.000 2.309 230 L HA 0.616 4.956 4.340 -0.000 0.000 0.282 230 L C -1.322 175.410 176.870 -0.231 0.000 1.036 230 L CA -0.306 54.293 54.840 -0.403 0.000 0.806 230 L CB 0.719 42.300 42.059 -0.797 0.000 1.220 230 L HN 0.544 nan 8.230 nan 0.000 0.429 231 I N 5.780 126.240 120.570 -0.183 0.000 2.436 231 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 231 I C -0.578 175.480 176.117 -0.098 0.000 1.010 231 I CA -0.069 61.168 61.300 -0.106 0.000 1.098 231 I CB 1.821 39.769 38.000 -0.087 0.000 1.266 231 I HN 0.425 nan 8.210 nan 0.000 0.434 232 I N 6.936 127.464 120.570 -0.070 0.000 2.306 232 I HA 0.269 4.439 4.170 -0.000 0.000 0.288 232 I C 1.102 177.142 176.117 -0.128 0.000 1.036 232 I CA -0.637 60.593 61.300 -0.116 0.000 1.221 232 I CB 0.853 38.845 38.000 -0.013 0.000 1.385 232 I HN 0.564 nan 8.210 nan 0.000 0.472 233 K N 5.059 125.354 120.400 -0.176 0.000 2.283 233 K HA -0.003 4.317 4.320 -0.000 0.000 0.202 233 K C 0.856 177.372 176.600 -0.139 0.000 1.048 233 K CA 0.762 56.965 56.287 -0.140 0.000 0.948 233 K CB 0.100 32.515 32.500 -0.142 0.000 0.742 233 K HN 0.528 nan 8.250 nan 0.000 0.458 234 R N 1.030 121.419 120.500 -0.185 0.000 2.673 234 R HA 0.189 4.529 4.340 -0.000 0.000 0.281 234 R C -1.355 174.813 176.300 -0.219 0.000 0.991 234 R CA -0.516 55.475 56.100 -0.182 0.000 0.896 234 R CB 1.636 31.818 30.300 -0.197 0.000 1.201 234 R HN -0.198 nan 8.270 nan 0.000 0.457 235 K N 5.186 125.477 120.400 -0.181 0.000 2.354 235 K HA 0.344 4.664 4.320 -0.000 0.000 0.257 235 K C -2.288 174.162 176.600 -0.251 0.000 1.062 235 K CA -1.749 54.422 56.287 -0.194 0.000 0.971 235 K CB 1.032 33.474 32.500 -0.096 0.000 1.305 235 K HN 0.355 nan 8.250 nan 0.000 0.449 236 P HA -0.070 nan 4.420 nan 0.000 0.269 236 P C -0.139 177.028 177.300 -0.222 0.000 1.217 236 P CA -0.030 62.841 63.100 -0.382 0.000 0.783 236 P CB 0.591 31.884 31.700 -0.678 0.000 0.898 237 E N 0.100 120.223 120.200 -0.129 0.000 2.494 237 E HA 0.068 4.418 4.350 -0.000 0.000 0.193 237 E C -0.204 176.375 176.600 -0.034 0.000 1.074 237 E CA -0.201 56.160 56.400 -0.065 0.000 0.867 237 E CB -0.052 29.626 29.700 -0.036 0.000 0.924 237 E HN 0.333 nan 8.360 nan 0.000 0.502 238 S N -0.731 114.943 115.700 -0.043 0.000 2.565 238 S HA 0.164 4.634 4.470 -0.000 0.000 0.274 238 S C 0.069 174.666 174.600 -0.005 0.000 1.144 238 S CA -0.931 57.265 58.200 -0.006 0.000 0.849 238 S CB 0.657 63.913 63.200 0.095 0.000 1.103 238 S HN 0.183 nan 8.310 nan 0.000 0.455 239 I N 0.801 121.303 120.570 -0.112 0.000 3.241 239 I HA 0.094 4.264 4.170 -0.000 0.000 0.280 239 I C 0.018 176.115 176.117 -0.032 0.000 1.320 239 I CA 0.876 62.160 61.300 -0.025 0.000 1.413 239 I CB -0.243 37.576 38.000 -0.302 0.000 1.060 239 I HN 0.669 nan 8.210 nan 0.000 0.500 240 F N -0.323 119.763 119.950 0.226 0.000 2.695 240 F HA 0.153 4.680 4.527 -0.000 0.000 0.303 240 F C 1.289 177.189 175.800 0.167 0.000 1.091 240 F CA -0.186 57.929 58.000 0.190 0.000 1.300 240 F CB -0.095 38.979 39.000 0.124 0.000 1.071 240 F HN 0.054 nan 8.300 nan 0.000 0.578 241 D N -1.248 119.306 120.400 0.257 0.000 2.395 241 D HA 0.018 4.658 4.640 -0.000 0.000 0.213 241 D C 0.093 176.413 176.300 0.034 0.000 1.110 241 D CA 0.169 54.234 54.000 0.108 0.000 0.835 241 D CB 0.063 40.858 40.800 -0.008 0.000 0.965 241 D HN 0.123 nan 8.370 nan 0.000 0.505 242 Y N 1.129 121.488 120.300 0.100 0.000 2.379 242 Y HA 0.270 4.820 4.550 -0.000 0.000 0.337 242 Y C 1.085 177.062 175.900 0.128 0.000 1.238 242 Y CA 0.213 58.356 58.100 0.071 0.000 1.405 242 Y CB 0.717 39.279 38.460 0.170 0.000 1.310 242 Y HN -0.356 nan 8.280 nan 0.000 0.569 243 R N 0.666 121.296 120.500 0.216 0.000 2.740 243 R HA 0.230 4.570 4.340 -0.000 0.000 0.273 243 R C 0.269 176.719 176.300 0.249 0.000 0.998 243 R CA -0.749 55.493 56.100 0.237 0.000 0.900 243 R CB 0.918 31.309 30.300 0.152 0.000 1.223 243 R HN 0.626 nan 8.270 nan 0.000 0.466 244 F N 1.884 121.919 119.950 0.140 0.000 2.111 244 F HA -0.274 4.253 4.527 -0.000 0.000 0.300 244 F C 1.343 177.212 175.800 0.115 0.000 1.088 244 F CA 2.122 60.178 58.000 0.093 0.000 1.243 244 F CB 0.307 39.264 39.000 -0.072 0.000 0.996 244 F HN 0.667 nan 8.300 nan 0.000 0.483 245 E N 0.162 120.379 120.200 0.029 0.000 2.333 245 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 245 E C 1.578 178.047 176.600 -0.219 0.000 1.007 245 E CA 1.235 57.577 56.400 -0.096 0.000 0.845 245 E CB -0.477 29.236 29.700 0.023 0.000 0.766 245 E HN 0.502 nan 8.360 nan 0.000 0.507 246 D N -0.761 119.448 120.400 -0.317 0.000 2.355 246 D HA -0.018 4.622 4.640 -0.000 0.000 0.218 246 D C -0.349 175.544 176.300 -0.678 0.000 1.004 246 D CA 0.414 54.112 54.000 -0.503 0.000 0.880 246 D CB 0.103 40.541 40.800 -0.604 0.000 0.911 246 D HN 0.138 nan 8.370 nan 0.000 0.528 247 F N 1.030 120.829 119.950 -0.251 0.000 2.458 247 F HA 0.382 4.909 4.527 -0.000 0.000 0.336 247 F C 0.732 176.320 175.800 -0.353 0.000 1.114 247 F CA -0.762 57.057 58.000 -0.301 0.000 0.987 247 F CB 1.631 40.419 39.000 -0.354 0.000 1.130 247 F HN -0.416 nan 8.300 nan 0.000 0.458 248 E N 2.779 122.904 120.200 -0.125 0.000 2.234 248 E HA 0.409 4.759 4.350 -0.000 0.000 0.266 248 E C -1.349 175.135 176.600 -0.194 0.000 0.877 248 E CA -0.823 55.482 56.400 -0.158 0.000 0.758 248 E CB 3.262 32.888 29.700 -0.125 0.000 1.170 248 E HN 0.513 nan 8.360 nan 0.000 0.415 249 I N 1.851 122.301 120.570 -0.201 0.000 2.412 249 I HA 0.253 4.423 4.170 -0.000 0.000 0.296 249 I C -0.331 175.720 176.117 -0.109 0.000 0.987 249 I CA -0.265 60.893 61.300 -0.237 0.000 1.180 249 I CB 1.210 39.026 38.000 -0.307 0.000 1.340 249 I HN 0.399 nan 8.210 nan 0.000 0.455 250 E N 4.683 124.835 120.200 -0.080 0.000 2.266 250 E HA 0.544 4.894 4.350 -0.000 0.000 0.268 250 E C 0.274 176.891 176.600 0.029 0.000 0.879 250 E CA -0.318 56.071 56.400 -0.019 0.000 0.762 250 E CB 1.424 31.105 29.700 -0.030 0.000 1.199 250 E HN 0.901 nan 8.360 nan 0.000 0.422 251 G N 2.877 111.705 108.800 0.046 0.000 2.198 251 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 251 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 251 G C -0.637 174.334 174.900 0.118 0.000 1.025 251 G CA 0.657 45.792 45.100 0.059 0.000 0.769 251 G HN 0.459 nan 8.290 nan 0.000 0.507 252 Y N 1.300 121.582 120.300 -0.030 0.000 2.535 252 Y HA 0.533 5.083 4.550 0.000 0.000 0.349 252 Y C -0.070 175.810 175.900 -0.033 0.000 0.992 252 Y CA -1.763 56.319 58.100 -0.031 0.000 1.248 252 Y CB 0.894 39.327 38.460 -0.045 0.000 1.124 252 Y HN 0.130 nan 8.280 nan 0.000 0.520 253 D N 8.959 129.216 120.400 -0.237 0.000 2.460 253 D HA 0.315 4.955 4.640 -0.000 0.000 0.268 253 D C -2.875 173.186 176.300 -0.399 0.000 1.153 253 D CA -2.013 51.807 54.000 -0.300 0.000 0.929 253 D CB 0.895 41.606 40.800 -0.149 0.000 1.015 253 D HN 0.273 nan 8.370 nan 0.000 0.502 254 P HA 0.201 nan 4.420 nan 0.000 0.280 254 P C -0.210 176.943 177.300 -0.245 0.000 1.272 254 P CA -0.482 62.354 63.100 -0.440 0.000 0.819 254 P CB 1.352 32.640 31.700 -0.687 0.000 1.122 255 H N -0.192 118.784 119.070 -0.156 0.000 2.546 255 H HA 0.218 4.774 4.556 -0.000 0.000 0.365 255 H C -1.779 173.500 175.328 -0.081 0.000 1.220 255 H CA -1.085 54.911 56.048 -0.086 0.000 1.386 255 H CB -0.133 29.604 29.762 -0.041 0.000 1.510 255 H HN 0.275 nan 8.280 nan 0.000 0.591 256 P HA -0.056 nan 4.420 nan 0.000 0.267 256 P C 0.242 177.571 177.300 0.049 0.000 1.201 256 P CA 0.073 63.195 63.100 0.038 0.000 0.775 256 P CB 0.332 32.060 31.700 0.046 0.000 0.854 257 G N 1.650 110.471 108.800 0.035 0.000 2.636 257 G HA2 0.401 4.361 3.960 -0.000 0.000 0.246 257 G HA3 0.401 4.361 3.960 -0.000 0.000 0.246 257 G C -0.624 174.324 174.900 0.080 0.000 1.216 257 G CA -0.437 44.690 45.100 0.045 0.000 0.854 257 G HN 0.431 nan 8.290 nan 0.000 0.572 258 I N 0.979 121.615 120.570 0.111 0.000 2.439 258 I HA 0.249 4.419 4.170 -0.000 0.000 0.285 258 I C 0.030 176.260 176.117 0.189 0.000 1.021 258 I CA -0.966 60.436 61.300 0.169 0.000 1.091 258 I CB 2.019 40.193 38.000 0.289 0.000 1.242 258 I HN 0.197 nan 8.210 nan 0.000 0.439 259 K N 4.519 124.988 120.400 0.114 0.000 2.270 259 K HA 0.772 5.092 4.320 -0.000 0.000 0.276 259 K C -0.671 175.954 176.600 0.042 0.000 1.023 259 K CA -0.088 56.248 56.287 0.082 0.000 0.955 259 K CB 1.624 34.151 32.500 0.046 0.000 0.975 259 K HN 0.818 nan 8.250 nan 0.000 0.471 260 A N 4.862 127.698 122.820 0.026 0.000 2.532 260 A HA 0.396 4.716 4.320 -0.000 0.000 0.296 260 A C -2.711 174.874 177.584 0.002 0.000 1.058 260 A CA -1.199 50.795 52.037 -0.071 0.000 0.729 260 A CB 1.103 19.891 19.000 -0.353 0.000 1.285 260 A HN 0.527 nan 8.150 nan 0.000 0.396 261 P HA 0.355 nan 4.420 nan 0.000 0.271 261 P C -0.215 177.144 177.300 0.098 0.000 1.216 261 P CA 0.121 63.247 63.100 0.044 0.000 0.776 261 P CB 0.908 32.618 31.700 0.017 0.000 0.881 262 V N 2.271 122.175 119.914 -0.016 0.000 2.686 262 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 262 V C 0.842 176.827 176.094 -0.182 0.000 1.057 262 V CA -0.722 61.535 62.300 -0.072 0.000 1.012 262 V CB 1.016 32.751 31.823 -0.146 0.000 1.006 262 V HN 0.764 nan 8.190 nan 0.000 0.477 263 A N 5.295 127.934 122.820 -0.301 0.000 2.289 263 A HA 0.757 5.077 4.320 -0.000 0.000 0.298 263 A C -0.315 177.159 177.584 -0.182 0.000 1.208 263 A CA -0.333 51.492 52.037 -0.353 0.000 0.845 263 A CB -0.021 18.511 19.000 -0.779 0.000 1.125 263 A HN 0.732 nan 8.150 nan 0.000 0.517 264 I N 0.000 120.488 120.570 -0.137 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 61.218 61.300 -0.136 0.000 1.566 264 I CB 0.000 37.833 38.000 -0.278 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494