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 2qyf_1_A DATA FIRST_RESID 9 DATA SEQUENCE QGITARGSAE IVAEFFSFGI NSILYQRGIY PSETFTRVQK YGLTLLVTTD DATA SEQUENCE LELIKYLNNV VEQLKDWLYK cSVQKLVVVI SNIESGEVLE RWQFDIEcDK DATA SEQUENCE TAKDDSAPRE KSQKAIQDEI RSVIRQITAT VTFLPLLEVS CSFDLLIYTD DATA SEQUENCE KDLVVPEKWE ESGPQFITNS EEVRLRSFTT TIHKVNSXVA YKIPVND 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 176.012 176.000 0.020 0.000 1.003 9 Q CA 0.000 55.812 55.803 0.016 0.000 1.022 9 Q CB 0.000 28.748 28.738 0.017 0.000 1.108 10 G N 1.234 110.048 108.800 0.023 0.000 2.610 10 G HA2 -0.061 3.812 3.960 -0.144 0.000 0.304 10 G HA3 -0.061 3.812 3.960 -0.144 0.000 0.304 10 G C -1.188 173.734 174.900 0.036 0.000 1.309 10 G CA -0.404 44.712 45.100 0.027 0.000 0.906 10 G HN 0.107 nan 8.290 nan 0.000 0.521 11 I N 1.940 122.534 120.570 0.040 0.000 2.362 11 I HA 0.509 4.593 4.170 -0.144 0.000 0.289 11 I C 1.145 177.297 176.117 0.057 0.000 0.994 11 I CA -0.206 61.127 61.300 0.055 0.000 1.158 11 I CB 0.369 38.405 38.000 0.060 0.000 1.315 11 I HN 0.964 nan 8.210 nan 0.000 0.451 12 T N 1.673 116.271 114.554 0.073 0.000 2.936 12 T HA 0.651 4.914 4.350 -0.144 0.000 0.282 12 T C 1.240 176.014 174.700 0.124 0.000 1.003 12 T CA -0.213 61.939 62.100 0.086 0.000 1.005 12 T CB 1.994 70.917 68.868 0.092 0.000 1.097 12 T HN 0.533 nan 8.240 nan 0.000 0.532 13 A N 0.698 123.599 122.820 0.135 0.000 1.940 13 A HA -0.083 4.151 4.320 -0.144 0.000 0.219 13 A C 2.401 180.198 177.584 0.354 0.000 1.176 13 A CA 1.720 53.863 52.037 0.176 0.000 0.631 13 A CB -0.867 18.163 19.000 0.050 0.000 0.814 13 A HN 0.925 nan 8.150 nan 0.000 0.446 14 R N -0.379 120.358 120.500 0.396 0.000 2.092 14 R HA -0.070 4.184 4.340 -0.144 0.000 0.231 14 R C 2.174 178.572 176.300 0.163 0.000 1.119 14 R CA 1.576 57.849 56.100 0.289 0.000 0.970 14 R CB -0.725 29.634 30.300 0.099 0.000 0.864 14 R HN 0.411 nan 8.270 nan 0.000 0.440 15 G N -0.055 108.830 108.800 0.142 0.000 2.402 15 G HA2 -0.280 3.593 3.960 -0.144 0.000 0.216 15 G HA3 -0.280 3.593 3.960 -0.144 0.000 0.216 15 G C 1.425 176.400 174.900 0.126 0.000 1.162 15 G CA 0.804 45.966 45.100 0.104 0.000 0.777 15 G HN 0.432 nan 8.290 nan 0.000 0.539 16 S N 0.872 116.677 115.700 0.176 0.000 2.355 16 S HA 0.040 4.424 4.470 -0.144 0.000 0.222 16 S C 2.754 177.458 174.600 0.173 0.000 1.031 16 S CA 1.659 59.993 58.200 0.224 0.000 0.993 16 S CB -0.540 62.864 63.200 0.339 0.000 0.859 16 S HN 0.543 nan 8.310 nan 0.000 0.453 17 A N 0.696 123.622 122.820 0.177 0.000 1.978 17 A HA -0.130 4.103 4.320 -0.144 0.000 0.220 17 A C 2.014 179.618 177.584 0.033 0.000 1.170 17 A CA 1.970 54.027 52.037 0.032 0.000 0.636 17 A CB -0.835 18.277 19.000 0.186 0.000 0.810 17 A HN 0.749 nan 8.150 nan 0.000 0.448 18 E N -0.336 119.902 120.200 0.065 0.000 2.072 18 E HA -0.114 4.149 4.350 -0.144 0.000 0.191 18 E C 1.783 178.426 176.600 0.073 0.000 0.985 18 E CA 1.066 57.499 56.400 0.054 0.000 0.801 18 E CB -0.213 29.513 29.700 0.044 0.000 0.750 18 E HN 0.662 nan 8.360 nan 0.000 0.452 19 I N -0.074 120.548 120.570 0.088 0.000 2.226 19 I HA -0.273 3.810 4.170 -0.144 0.000 0.245 19 I C 2.169 178.357 176.117 0.118 0.000 1.100 19 I CA 0.779 62.148 61.300 0.115 0.000 1.374 19 I CB -0.067 38.007 38.000 0.122 0.000 1.057 19 I HN 0.076 nan 8.210 nan 0.000 0.413 20 V N 0.635 120.576 119.914 0.045 0.000 2.323 20 V HA -0.221 3.813 4.120 -0.144 0.000 0.244 20 V C 2.661 178.632 176.094 -0.205 0.000 1.041 20 V CA 1.767 64.015 62.300 -0.087 0.000 1.025 20 V CB -0.986 30.703 31.823 -0.223 0.000 0.656 20 V HN 0.471 nan 8.190 nan 0.000 0.451 21 A N 0.026 122.828 122.820 -0.030 0.000 1.892 21 A HA -0.324 3.909 4.320 -0.144 0.000 0.218 21 A C 2.299 179.946 177.584 0.105 0.000 1.188 21 A CA 2.305 54.400 52.037 0.097 0.000 0.631 21 A CB -0.620 18.436 19.000 0.092 0.000 0.822 21 A HN 0.655 nan 8.150 nan 0.000 0.447 22 E N -1.281 118.991 120.200 0.119 0.000 2.077 22 E HA -0.224 4.040 4.350 -0.144 0.000 0.193 22 E C 1.825 178.620 176.600 0.325 0.000 0.989 22 E CA 1.375 57.896 56.400 0.202 0.000 0.800 22 E CB -0.316 29.518 29.700 0.223 0.000 0.746 22 E HN 0.632 nan 8.360 nan 0.000 0.452 23 F N 0.517 120.535 119.950 0.113 0.000 2.095 23 F HA -0.220 4.219 4.527 -0.147 0.000 0.298 23 F C 1.785 177.623 175.800 0.063 0.000 1.104 23 F CA 1.813 59.847 58.000 0.057 0.000 1.232 23 F CB -0.445 38.436 39.000 -0.198 0.000 0.987 23 F HN 0.016 nan 8.300 nan 0.000 0.475 24 F N -0.454 119.409 119.950 -0.145 0.000 2.161 24 F HA -0.240 4.200 4.527 -0.144 0.000 0.300 24 F C 2.899 178.517 175.800 -0.304 0.000 1.089 24 F CA 0.935 58.706 58.000 -0.382 0.000 1.282 24 F CB -0.877 38.031 39.000 -0.153 0.000 1.010 24 F HN 0.088 nan 8.300 nan 0.000 0.485 25 S N 0.281 115.975 115.700 -0.009 0.000 2.348 25 S HA -0.198 4.186 4.470 -0.144 0.000 0.221 25 S C 1.877 176.321 174.600 -0.259 0.000 1.033 25 S CA 1.456 59.568 58.200 -0.147 0.000 1.010 25 S CB -0.521 62.549 63.200 -0.216 0.000 0.891 25 S HN 0.240 nan 8.310 nan 0.000 0.442 26 F N 1.762 121.650 119.950 -0.103 0.000 2.171 26 F HA 0.084 4.524 4.527 -0.145 0.000 0.300 26 F C 2.603 178.286 175.800 -0.194 0.000 1.090 26 F CA 0.968 58.914 58.000 -0.089 0.000 1.293 26 F CB -1.111 37.935 39.000 0.076 0.000 1.013 26 F HN 0.352 nan 8.300 nan 0.000 0.486 27 G N 0.312 108.945 108.800 -0.278 0.000 2.446 27 G HA2 -0.230 3.644 3.960 -0.144 0.000 0.217 27 G HA3 -0.230 3.644 3.960 -0.144 0.000 0.217 27 G C 1.773 176.564 174.900 -0.181 0.000 1.168 27 G CA 1.131 46.024 45.100 -0.344 0.000 0.771 27 G HN 0.352 nan 8.290 nan 0.000 0.551 28 I N 0.706 121.176 120.570 -0.166 0.000 2.202 28 I HA -0.172 3.912 4.170 -0.144 0.000 0.242 28 I C 2.644 178.661 176.117 -0.167 0.000 1.091 28 I CA 0.765 61.980 61.300 -0.142 0.000 1.368 28 I CB -0.268 37.688 38.000 -0.074 0.000 1.058 28 I HN 0.102 nan 8.210 nan 0.000 0.410 29 N N 0.540 119.168 118.700 -0.120 0.000 2.069 29 N HA -0.166 4.488 4.740 -0.144 0.000 0.191 29 N C 2.050 177.521 175.510 -0.065 0.000 1.031 29 N CA 1.768 54.797 53.050 -0.035 0.000 0.852 29 N CB -0.185 38.279 38.487 -0.038 0.000 1.018 29 N HN 0.242 nan 8.380 nan 0.000 0.423 30 S N 1.294 116.946 115.700 -0.080 0.000 2.356 30 S HA -0.042 4.341 4.470 -0.144 0.000 0.223 30 S C 2.173 176.667 174.600 -0.176 0.000 1.032 30 S CA 0.724 58.874 58.200 -0.082 0.000 1.005 30 S CB -0.205 62.977 63.200 -0.030 0.000 0.867 30 S HN 0.255 nan 8.310 nan 0.000 0.449 31 I N 1.649 122.031 120.570 -0.313 0.000 2.118 31 I HA -0.239 3.844 4.170 -0.144 0.000 0.241 31 I C 2.067 177.994 176.117 -0.317 0.000 1.070 31 I CA 1.283 62.282 61.300 -0.501 0.000 1.327 31 I CB -0.538 36.964 38.000 -0.830 0.000 1.034 31 I HN 0.236 nan 8.210 nan 0.000 0.405 32 L N -0.732 120.344 121.223 -0.246 0.000 2.131 32 L HA -0.248 4.005 4.340 -0.144 0.000 0.210 32 L C 2.625 179.444 176.870 -0.085 0.000 1.092 32 L CA 1.528 56.305 54.840 -0.106 0.000 0.759 32 L CB -0.769 41.263 42.059 -0.044 0.000 0.903 32 L HN 0.332 nan 8.230 nan 0.000 0.435 33 Y N 0.684 120.667 120.300 -0.529 0.000 2.153 33 Y HA -0.197 4.267 4.550 -0.143 0.000 0.289 33 Y C 2.773 178.423 175.900 -0.416 0.000 1.119 33 Y CA 1.353 58.896 58.100 -0.928 0.000 1.116 33 Y CB -0.069 37.631 38.460 -1.267 0.000 1.004 33 Y HN 0.058 nan 8.280 nan 0.000 0.501 34 Q N -0.073 119.452 119.800 -0.458 0.000 2.170 34 Q HA -0.139 4.114 4.340 -0.144 0.000 0.203 34 Q C 1.507 177.334 176.000 -0.289 0.000 0.976 34 Q CA 0.981 56.535 55.803 -0.415 0.000 0.858 34 Q CB -0.006 28.636 28.738 -0.160 0.000 0.907 34 Q HN 0.354 nan 8.270 nan 0.000 0.433 35 R N -0.508 119.873 120.500 -0.198 0.000 2.334 35 R HA 0.116 4.369 4.340 -0.144 0.000 0.220 35 R C 0.881 177.130 176.300 -0.085 0.000 0.917 35 R CA 0.571 56.618 56.100 -0.090 0.000 1.073 35 R CB -0.012 30.294 30.300 0.010 0.000 1.056 35 R HN 0.368 nan 8.270 nan 0.000 0.506 36 G N 1.730 110.443 108.800 -0.144 0.000 2.198 36 G HA2 -0.243 3.630 3.960 -0.144 0.000 0.260 36 G HA3 -0.243 3.630 3.960 -0.144 0.000 0.260 36 G C 0.826 175.741 174.900 0.026 0.000 1.025 36 G CA 0.210 45.269 45.100 -0.067 0.000 0.769 36 G HN 0.247 nan 8.290 nan 0.000 0.507 37 I N -1.397 119.219 120.570 0.077 0.000 2.394 37 I HA 0.114 4.197 4.170 -0.144 0.000 0.251 37 I C 1.112 177.270 176.117 0.067 0.000 1.136 37 I CA 0.689 62.051 61.300 0.104 0.000 1.425 37 I CB -0.849 37.243 38.000 0.154 0.000 1.079 37 I HN 0.295 nan 8.210 nan 0.000 0.425 38 Y N 0.109 120.512 120.300 0.173 0.000 2.524 38 Y HA 0.454 4.917 4.550 -0.145 0.000 0.344 38 Y C -2.084 173.973 175.900 0.261 0.000 1.012 38 Y CA -2.879 55.330 58.100 0.183 0.000 1.068 38 Y CB 0.867 39.404 38.460 0.128 0.000 1.249 38 Y HN -0.161 nan 8.280 nan 0.000 0.468 39 P HA 0.016 nan 4.420 nan 0.000 0.269 39 P C 0.462 178.000 177.300 0.396 0.000 1.209 39 P CA 0.153 63.395 63.100 0.236 0.000 0.776 39 P CB 0.755 32.539 31.700 0.140 0.000 0.876 40 S N 1.039 116.932 115.700 0.322 0.000 2.469 40 S HA -0.175 4.209 4.470 -0.144 0.000 0.238 40 S C 1.296 176.158 174.600 0.438 0.000 0.998 40 S CA 0.836 59.320 58.200 0.473 0.000 0.957 40 S CB -0.737 62.653 63.200 0.316 0.000 0.764 40 S HN 0.643 nan 8.310 nan 0.000 0.514 41 E N 2.059 122.417 120.200 0.263 0.000 2.435 41 E HA -0.076 4.187 4.350 -0.144 0.000 0.195 41 E C 1.416 178.079 176.600 0.105 0.000 1.029 41 E CA 1.139 57.635 56.400 0.161 0.000 0.865 41 E CB -0.943 28.816 29.700 0.099 0.000 0.833 41 E HN 0.700 nan 8.360 nan 0.000 0.510 42 T N -1.712 112.896 114.554 0.089 0.000 3.219 42 T HA 0.215 4.478 4.350 -0.144 0.000 0.249 42 T C 0.014 174.492 174.700 -0.370 0.000 1.099 42 T CA -0.435 61.590 62.100 -0.126 0.000 0.988 42 T CB -0.683 68.087 68.868 -0.163 0.000 0.999 42 T HN -0.014 nan 8.240 nan 0.000 0.550 43 F N 0.562 120.519 119.950 0.012 0.000 2.538 43 F HA 0.653 5.095 4.527 -0.143 0.000 0.325 43 F C 0.408 176.157 175.800 -0.086 0.000 1.066 43 F CA -0.977 56.987 58.000 -0.059 0.000 0.946 43 F CB 2.427 41.376 39.000 -0.085 0.000 1.199 43 F HN -0.108 nan 8.300 nan 0.000 0.473 44 T N 1.696 116.291 114.554 0.068 0.000 2.893 44 T HA 0.477 4.741 4.350 -0.144 0.000 0.291 44 T C -0.626 174.062 174.700 -0.021 0.000 1.028 44 T CA -0.796 61.309 62.100 0.008 0.000 0.995 44 T CB 0.806 69.669 68.868 -0.008 0.000 1.051 44 T HN 0.531 nan 8.240 nan 0.000 0.470 45 R N 2.051 122.529 120.500 -0.036 0.000 2.401 45 R HA 0.506 4.759 4.340 -0.144 0.000 0.299 45 R C -0.019 176.270 176.300 -0.018 0.000 1.064 45 R CA -0.426 55.647 56.100 -0.045 0.000 1.000 45 R CB 0.474 30.748 30.300 -0.043 0.000 0.973 45 R HN 0.481 nan 8.270 nan 0.000 0.438 46 V N -0.555 119.356 119.914 -0.004 0.000 3.102 46 V HA 0.411 4.445 4.120 -0.144 0.000 0.312 46 V C -0.919 175.162 176.094 -0.022 0.000 1.135 46 V CA -1.309 60.993 62.300 0.005 0.000 1.022 46 V CB 2.442 34.295 31.823 0.050 0.000 1.056 46 V HN 0.474 nan 8.190 nan 0.000 0.436 47 Q N 1.917 121.688 119.800 -0.049 0.000 2.256 47 Q HA 0.701 4.954 4.340 -0.144 0.000 0.254 47 Q C -0.707 175.178 176.000 -0.192 0.000 0.916 47 Q CA -0.138 55.609 55.803 -0.093 0.000 0.932 47 Q CB 1.547 30.239 28.738 -0.078 0.000 1.207 47 Q HN 0.804 nan 8.270 nan 0.000 0.426 48 K N 1.358 121.590 120.400 -0.280 0.000 2.557 48 K HA 0.272 4.506 4.320 -0.144 0.000 0.261 48 K C -1.432 174.922 176.600 -0.410 0.000 0.932 48 K CA -0.478 55.455 56.287 -0.590 0.000 0.829 48 K CB 0.617 32.405 32.500 -1.187 0.000 1.358 48 K HN 0.428 nan 8.250 nan 0.000 0.430 49 Y N 1.497 121.644 120.300 -0.255 0.000 4.324 49 Y HA -0.246 4.218 4.550 -0.143 0.000 0.224 49 Y C 1.100 176.926 175.900 -0.124 0.000 1.113 49 Y CA 1.754 59.743 58.100 -0.185 0.000 1.887 49 Y CB -1.939 36.403 38.460 -0.197 0.000 1.602 49 Y HN 1.092 nan 8.280 nan 0.000 0.654 50 G N -1.701 107.084 108.800 -0.024 0.000 2.176 50 G HA2 -0.134 3.739 3.960 -0.144 0.000 0.253 50 G HA3 -0.134 3.739 3.960 -0.144 0.000 0.253 50 G C -0.073 174.821 174.900 -0.009 0.000 0.979 50 G CA 0.295 45.386 45.100 -0.015 0.000 0.641 50 G HN 0.983 nan 8.290 nan 0.000 0.530 51 L N -3.079 118.139 121.223 -0.008 0.000 2.250 51 L HA 1.003 5.257 4.340 -0.144 0.000 0.252 51 L C 0.031 176.887 176.870 -0.022 0.000 1.054 51 L CA -1.222 53.616 54.840 -0.003 0.000 0.856 51 L CB 0.445 42.517 42.059 0.022 0.000 1.443 51 L HN -0.043 nan 8.230 nan 0.000 0.427 52 T N 1.978 116.525 114.554 -0.011 0.000 2.767 52 T HA 0.780 5.043 4.350 -0.144 0.000 0.288 52 T C -0.283 174.408 174.700 -0.015 0.000 0.963 52 T CA -0.166 61.922 62.100 -0.020 0.000 1.019 52 T CB 0.329 69.186 68.868 -0.018 0.000 0.923 52 T HN 0.441 nan 8.240 nan 0.000 0.468 53 L N 2.794 124.007 121.223 -0.017 0.000 2.327 53 L HA 0.605 4.858 4.340 -0.144 0.000 0.258 53 L C -1.047 175.794 176.870 -0.048 0.000 1.024 53 L CA -1.360 53.479 54.840 -0.002 0.000 0.825 53 L CB 1.873 43.987 42.059 0.092 0.000 1.386 53 L HN 0.238 nan 8.230 nan 0.000 0.417 54 L N 2.744 123.886 121.223 -0.134 0.000 2.313 54 L HA 0.616 4.869 4.340 -0.144 0.000 0.283 54 L C -0.297 176.565 176.870 -0.015 0.000 1.013 54 L CA -0.477 54.217 54.840 -0.243 0.000 0.816 54 L CB 1.704 43.217 42.059 -0.910 0.000 1.236 54 L HN 0.376 nan 8.230 nan 0.000 0.419 55 V N 0.368 120.345 119.914 0.104 0.000 2.914 55 V HA 0.624 4.657 4.120 -0.144 0.000 0.314 55 V C 0.070 176.222 176.094 0.098 0.000 1.084 55 V CA -0.678 61.687 62.300 0.109 0.000 0.963 55 V CB 1.833 33.628 31.823 -0.047 0.000 1.025 55 V HN 0.777 nan 8.190 nan 0.000 0.432 56 T N 1.702 116.193 114.554 -0.105 0.000 2.918 56 T HA 0.366 4.629 4.350 -0.144 0.000 0.302 56 T C 1.043 175.572 174.700 -0.285 0.000 1.045 56 T CA 0.669 62.492 62.100 -0.462 0.000 1.114 56 T CB 0.777 69.281 68.868 -0.608 0.000 0.965 56 T HN 1.420 nan 8.240 nan 0.000 0.540 57 T N 0.541 114.917 114.554 -0.298 0.000 3.132 57 T HA 0.241 4.504 4.350 -0.144 0.000 0.274 57 T C 0.237 174.831 174.700 -0.177 0.000 1.011 57 T CA -0.552 61.439 62.100 -0.181 0.000 0.899 57 T CB 0.060 68.855 68.868 -0.122 0.000 1.089 57 T HN 0.612 nan 8.240 nan 0.000 0.543 58 D N 1.443 121.694 120.400 -0.248 0.000 2.317 58 D HA 0.188 4.741 4.640 -0.144 0.000 0.252 58 D C 1.139 177.358 176.300 -0.135 0.000 1.174 58 D CA -0.321 53.571 54.000 -0.181 0.000 0.866 58 D CB 1.071 41.733 40.800 -0.229 0.000 1.127 58 D HN 0.189 nan 8.370 nan 0.000 0.467 59 L N 3.458 124.634 121.223 -0.079 0.000 2.027 59 L HA -0.166 4.088 4.340 -0.144 0.000 0.206 59 L C 2.318 179.167 176.870 -0.036 0.000 1.074 59 L CA 1.022 55.828 54.840 -0.056 0.000 0.745 59 L CB -0.333 41.703 42.059 -0.039 0.000 0.898 59 L HN 0.511 nan 8.230 nan 0.000 0.433 60 E N 0.177 120.365 120.200 -0.019 0.000 2.070 60 E HA -0.295 3.969 4.350 -0.144 0.000 0.197 60 E C 2.110 178.726 176.600 0.027 0.000 1.004 60 E CA 1.473 57.877 56.400 0.006 0.000 0.805 60 E CB -0.258 29.451 29.700 0.015 0.000 0.744 60 E HN 0.247 nan 8.360 nan 0.000 0.451 61 L N 1.078 122.288 121.223 -0.023 0.000 2.056 61 L HA -0.112 4.141 4.340 -0.144 0.000 0.207 61 L C 2.054 178.931 176.870 0.011 0.000 1.078 61 L CA 1.327 56.156 54.840 -0.019 0.000 0.749 61 L CB -0.216 41.677 42.059 -0.277 0.000 0.901 61 L HN 0.125 nan 8.230 nan 0.000 0.433 62 I N -0.363 120.167 120.570 -0.068 0.000 2.091 62 I HA -0.411 3.672 4.170 -0.144 0.000 0.239 62 I C 2.462 178.560 176.117 -0.031 0.000 1.061 62 I CA 1.828 63.086 61.300 -0.070 0.000 1.317 62 I CB -0.483 37.465 38.000 -0.087 0.000 1.031 62 I HN 0.257 nan 8.210 nan 0.000 0.401 63 K N -0.134 120.262 120.400 -0.007 0.000 2.044 63 K HA -0.271 3.962 4.320 -0.144 0.000 0.210 63 K C 2.225 178.837 176.600 0.021 0.000 1.049 63 K CA 2.076 58.364 56.287 0.001 0.000 0.927 63 K CB -0.546 31.960 32.500 0.010 0.000 0.713 63 K HN 0.271 nan 8.250 nan 0.000 0.443 64 Y N 1.731 122.003 120.300 -0.048 0.000 2.128 64 Y HA -0.221 4.242 4.550 -0.145 0.000 0.284 64 Y C 1.771 177.657 175.900 -0.024 0.000 1.154 64 Y CA 1.511 59.587 58.100 -0.040 0.000 1.149 64 Y CB -0.284 38.167 38.460 -0.014 0.000 0.976 64 Y HN -0.054 nan 8.280 nan 0.000 0.505 65 L N 0.009 121.183 121.223 -0.081 0.000 2.109 65 L HA -0.202 4.052 4.340 -0.144 0.000 0.207 65 L C 2.174 178.948 176.870 -0.161 0.000 1.086 65 L CA 1.065 55.807 54.840 -0.164 0.000 0.760 65 L CB -0.653 41.381 42.059 -0.042 0.000 0.910 65 L HN 0.242 nan 8.230 nan 0.000 0.437 66 N N 0.353 118.981 118.700 -0.119 0.000 2.104 66 N HA -0.175 4.479 4.740 -0.144 0.000 0.190 66 N C 1.627 177.070 175.510 -0.113 0.000 1.024 66 N CA 1.199 54.188 53.050 -0.102 0.000 0.853 66 N CB -0.419 38.021 38.487 -0.078 0.000 1.008 66 N HN 0.295 nan 8.380 nan 0.000 0.424 67 N N 0.485 119.099 118.700 -0.143 0.000 2.084 67 N HA -0.081 4.573 4.740 -0.144 0.000 0.190 67 N C 1.883 177.312 175.510 -0.136 0.000 1.030 67 N CA 0.643 53.609 53.050 -0.139 0.000 0.849 67 N CB -0.541 37.857 38.487 -0.149 0.000 1.012 67 N HN 0.040 nan 8.380 nan 0.000 0.423 68 V N 0.757 120.538 119.914 -0.221 0.000 2.287 68 V HA -0.167 3.866 4.120 -0.144 0.000 0.248 68 V C 2.466 178.560 176.094 0.000 0.000 1.053 68 V CA 1.238 63.496 62.300 -0.070 0.000 1.027 68 V CB -0.605 31.107 31.823 -0.185 0.000 0.646 68 V HN 0.063 nan 8.190 nan 0.000 0.447 69 V N -0.256 119.636 119.914 -0.038 0.000 2.358 69 V HA -0.242 3.791 4.120 -0.144 0.000 0.246 69 V C 2.572 178.654 176.094 -0.020 0.000 1.047 69 V CA 2.199 64.502 62.300 0.006 0.000 1.035 69 V CB -0.521 31.293 31.823 -0.014 0.000 0.658 69 V HN 0.575 nan 8.190 nan 0.000 0.452 70 E N 0.017 120.179 120.200 -0.062 0.000 2.118 70 E HA -0.274 3.990 4.350 -0.144 0.000 0.195 70 E C 2.135 178.649 176.600 -0.145 0.000 0.992 70 E CA 1.584 57.933 56.400 -0.085 0.000 0.804 70 E CB -0.238 29.410 29.700 -0.088 0.000 0.741 70 E HN 0.590 nan 8.360 nan 0.000 0.458 71 Q N -0.202 119.477 119.800 -0.202 0.000 2.123 71 Q HA -0.004 4.250 4.340 -0.144 0.000 0.199 71 Q C 2.004 177.700 176.000 -0.507 0.000 0.966 71 Q CA 1.254 56.771 55.803 -0.476 0.000 0.845 71 Q CB -0.180 28.238 28.738 -0.534 0.000 0.907 71 Q HN 0.403 nan 8.270 nan 0.000 0.439 72 L N 0.023 121.162 121.223 -0.139 0.000 2.056 72 L HA -0.144 4.109 4.340 -0.144 0.000 0.207 72 L C 2.491 179.437 176.870 0.127 0.000 1.078 72 L CA 1.383 56.298 54.840 0.124 0.000 0.749 72 L CB -0.472 41.743 42.059 0.260 0.000 0.901 72 L HN 0.212 nan 8.230 nan 0.000 0.433 73 K N 0.301 120.730 120.400 0.049 0.000 2.059 73 K HA -0.301 3.932 4.320 -0.144 0.000 0.212 73 K C 1.785 178.420 176.600 0.059 0.000 1.050 73 K CA 2.382 58.694 56.287 0.041 0.000 0.927 73 K CB -0.124 32.370 32.500 -0.009 0.000 0.714 73 K HN 0.226 nan 8.250 nan 0.000 0.447 74 D N -0.667 119.721 120.400 -0.020 0.000 2.097 74 D HA -0.182 4.372 4.640 -0.144 0.000 0.197 74 D C 1.661 178.080 176.300 0.198 0.000 0.984 74 D CA 1.207 55.214 54.000 0.011 0.000 0.826 74 D CB -0.044 40.668 40.800 -0.147 0.000 0.973 74 D HN 0.295 nan 8.370 nan 0.000 0.460 75 W N 0.576 121.901 121.300 0.042 0.000 2.363 75 W HA -0.022 4.551 4.660 -0.144 0.000 0.296 75 W C 2.239 178.806 176.519 0.080 0.000 1.212 75 W CA 0.404 57.764 57.345 0.025 0.000 1.260 75 W CB -1.084 28.344 29.460 -0.054 0.000 1.131 75 W HN 0.154 nan 8.180 nan 0.000 0.530 76 L N -1.425 119.993 121.223 0.326 0.000 2.093 76 L HA -0.251 4.003 4.340 -0.144 0.000 0.208 76 L C 2.391 179.462 176.870 0.335 0.000 1.085 76 L CA 1.470 56.442 54.840 0.219 0.000 0.755 76 L CB -1.155 40.881 42.059 -0.038 0.000 0.904 76 L HN -0.088 nan 8.230 nan 0.000 0.435 77 Y N 0.834 121.240 120.300 0.176 0.000 2.224 77 Y HA -0.230 4.234 4.550 -0.145 0.000 0.289 77 Y C 2.138 178.132 175.900 0.157 0.000 1.146 77 Y CA 1.493 59.696 58.100 0.172 0.000 1.182 77 Y CB 0.150 38.676 38.460 0.109 0.000 0.983 77 Y HN 0.013 nan 8.280 nan 0.000 0.524 78 K N -0.760 119.752 120.400 0.187 0.000 2.404 78 K HA 0.123 4.357 4.320 -0.144 0.000 0.194 78 K C 0.280 176.919 176.600 0.065 0.000 1.023 78 K CA 0.486 56.824 56.287 0.085 0.000 1.094 78 K CB -0.013 32.590 32.500 0.171 0.000 0.841 78 K HN 0.295 nan 8.250 nan 0.000 0.523 79 c N 0.931 119.601 118.600 0.117 0.000 4.235 79 c HA -0.139 4.345 4.570 -0.144 0.000 0.301 79 c C 1.184 175.304 174.090 0.049 0.000 1.409 79 c CA 0.346 56.737 56.329 0.104 0.000 2.024 79 c CB -2.955 39.577 42.510 0.037 0.000 1.286 79 c HN 0.426 nan 8.230 nan 0.000 0.746 80 S N -1.321 114.405 115.700 0.042 0.000 2.540 80 S HA 0.291 4.675 4.470 -0.144 0.000 0.218 80 S C 0.389 174.820 174.600 -0.282 0.000 0.977 80 S CA 0.462 58.590 58.200 -0.120 0.000 0.918 80 S CB 0.546 63.659 63.200 -0.144 0.000 0.806 80 S HN 0.684 nan 8.310 nan 0.000 0.496 81 V N 1.594 121.443 119.914 -0.108 0.000 2.482 81 V HA 0.430 4.464 4.120 -0.144 0.000 0.295 81 V C -0.350 175.764 176.094 0.033 0.000 1.026 81 V CA -0.455 61.768 62.300 -0.129 0.000 0.856 81 V CB 1.928 33.729 31.823 -0.038 0.000 1.001 81 V HN 0.086 nan 8.190 nan 0.000 0.424 82 Q N 4.148 123.981 119.800 0.055 0.000 2.373 82 Q HA 0.394 4.648 4.340 -0.144 0.000 0.210 82 Q C -0.125 175.963 176.000 0.146 0.000 0.913 82 Q CA 1.007 56.886 55.803 0.127 0.000 0.911 82 Q CB 0.529 29.368 28.738 0.168 0.000 1.040 82 Q HN 0.698 nan 8.270 nan 0.000 0.521 83 K N -0.004 120.487 120.400 0.152 0.000 2.498 83 K HA 0.505 4.738 4.320 -0.144 0.000 0.254 83 K C -1.798 174.881 176.600 0.131 0.000 0.933 83 K CA -0.900 55.480 56.287 0.155 0.000 0.806 83 K CB 2.398 34.982 32.500 0.139 0.000 1.301 83 K HN -0.125 nan 8.250 nan 0.000 0.432 84 L N 2.380 123.686 121.223 0.139 0.000 2.356 84 L HA 0.550 4.804 4.340 -0.144 0.000 0.277 84 L C -1.614 175.409 176.870 0.256 0.000 0.996 84 L CA -0.596 54.306 54.840 0.103 0.000 0.822 84 L CB 1.942 43.846 42.059 -0.259 0.000 1.256 84 L HN 0.407 nan 8.230 nan 0.000 0.413 85 V N 5.453 125.511 119.914 0.242 0.000 2.588 85 V HA 0.518 4.552 4.120 -0.144 0.000 0.304 85 V C -0.601 175.672 176.094 0.298 0.000 1.042 85 V CA -0.741 61.711 62.300 0.253 0.000 0.877 85 V CB 2.155 34.078 31.823 0.167 0.000 0.996 85 V HN 0.498 nan 8.190 nan 0.000 0.425 86 V N 5.553 125.679 119.914 0.354 0.000 2.333 86 V HA 0.365 4.398 4.120 -0.144 0.000 0.274 86 V C -0.046 176.264 176.094 0.360 0.000 1.028 86 V CA -0.509 62.015 62.300 0.374 0.000 0.851 86 V CB 1.411 33.428 31.823 0.325 0.000 1.000 86 V HN 0.604 nan 8.190 nan 0.000 0.456 87 V N 6.821 126.914 119.914 0.299 0.000 2.407 87 V HA 0.465 4.498 4.120 -0.144 0.000 0.278 87 V C 0.032 176.282 176.094 0.260 0.000 1.037 87 V CA -0.348 62.093 62.300 0.236 0.000 0.900 87 V CB 1.572 33.479 31.823 0.141 0.000 0.983 87 V HN 0.661 nan 8.190 nan 0.000 0.459 88 I N 4.035 124.756 120.570 0.253 0.000 2.362 88 I HA 0.482 4.566 4.170 -0.144 0.000 0.289 88 I C 0.097 176.307 176.117 0.155 0.000 0.994 88 I CA 0.230 61.666 61.300 0.227 0.000 1.158 88 I CB 1.641 39.794 38.000 0.256 0.000 1.315 88 I HN 0.583 nan 8.210 nan 0.000 0.451 89 S N 4.571 120.343 115.700 0.120 0.000 2.568 89 S HA 0.341 4.725 4.470 -0.144 0.000 0.293 89 S C -0.422 174.212 174.600 0.057 0.000 1.089 89 S CA -0.759 57.488 58.200 0.078 0.000 0.945 89 S CB 1.873 65.107 63.200 0.056 0.000 1.077 89 S HN 0.613 nan 8.310 nan 0.000 0.485 90 N N 1.647 120.373 118.700 0.043 0.000 2.452 90 N HA 0.110 4.764 4.740 -0.144 0.000 0.266 90 N C 0.935 176.454 175.510 0.015 0.000 1.209 90 N CA 0.126 53.192 53.050 0.028 0.000 0.929 90 N CB 0.166 38.668 38.487 0.025 0.000 1.063 90 N HN 0.631 nan 8.380 nan 0.000 0.472 91 I N 2.503 123.077 120.570 0.005 0.000 2.264 91 I HA -0.252 3.831 4.170 -0.144 0.000 0.248 91 I C 1.879 177.991 176.117 -0.009 0.000 1.111 91 I CA 1.022 62.316 61.300 -0.008 0.000 1.382 91 I CB 0.106 38.093 38.000 -0.020 0.000 1.060 91 I HN 0.577 nan 8.210 nan 0.000 0.418 92 E N 0.425 120.623 120.200 -0.004 0.000 2.021 92 E HA -0.127 4.137 4.350 -0.144 0.000 0.189 92 E C 2.376 178.976 176.600 -0.000 0.000 0.980 92 E CA 1.833 58.231 56.400 -0.004 0.000 0.803 92 E CB -0.349 29.350 29.700 -0.001 0.000 0.766 92 E HN 0.477 nan 8.360 nan 0.000 0.449 93 S N -1.001 114.702 115.700 0.005 0.000 2.446 93 S HA 0.130 4.514 4.470 -0.144 0.000 0.225 93 S C 1.734 176.340 174.600 0.010 0.000 1.016 93 S CA 0.877 59.082 58.200 0.008 0.000 0.943 93 S CB 0.247 63.455 63.200 0.013 0.000 0.786 93 S HN 0.377 nan 8.310 nan 0.000 0.508 94 G N 1.389 110.196 108.800 0.011 0.000 2.162 94 G HA2 -0.325 3.548 3.960 -0.144 0.000 0.260 94 G HA3 -0.325 3.548 3.960 -0.144 0.000 0.260 94 G C -0.146 174.769 174.900 0.025 0.000 0.976 94 G CA 0.324 45.432 45.100 0.014 0.000 0.655 94 G HN 0.744 nan 8.290 nan 0.000 0.533 95 E N 0.671 120.888 120.200 0.029 0.000 2.415 95 E HA 0.316 4.579 4.350 -0.144 0.000 0.260 95 E C 0.671 177.302 176.600 0.051 0.000 1.016 95 E CA -0.337 56.086 56.400 0.038 0.000 0.924 95 E CB 0.465 30.187 29.700 0.036 0.000 0.961 95 E HN 0.198 nan 8.360 nan 0.000 0.459 96 V N 7.017 126.967 119.914 0.060 0.000 2.508 96 V HA -0.005 4.029 4.120 -0.144 0.000 0.281 96 V C 1.167 177.311 176.094 0.084 0.000 1.041 96 V CA 0.207 62.554 62.300 0.078 0.000 1.016 96 V CB 0.984 32.858 31.823 0.085 0.000 0.984 96 V HN 0.778 nan 8.190 nan 0.000 0.478 97 L N 2.791 124.073 121.223 0.098 0.000 2.609 97 L HA 0.457 4.711 4.340 -0.144 0.000 0.230 97 L C 0.775 177.723 176.870 0.129 0.000 1.064 97 L CA 0.449 55.350 54.840 0.102 0.000 0.873 97 L CB 0.560 42.673 42.059 0.089 0.000 1.139 97 L HN 0.715 nan 8.230 nan 0.000 0.490 98 E N 0.170 120.458 120.200 0.146 0.000 2.363 98 E HA 0.371 4.635 4.350 -0.144 0.000 0.281 98 E C -1.186 175.523 176.600 0.182 0.000 0.953 98 E CA -0.631 55.861 56.400 0.154 0.000 0.778 98 E CB 2.240 32.055 29.700 0.192 0.000 1.220 98 E HN -0.085 nan 8.360 nan 0.000 0.431 99 R N 4.325 124.884 120.500 0.098 0.000 2.569 99 R HA 0.274 4.528 4.340 -0.144 0.000 0.293 99 R C -1.912 174.432 176.300 0.074 0.000 1.186 99 R CA -0.549 55.647 56.100 0.159 0.000 0.956 99 R CB 0.732 31.108 30.300 0.126 0.000 1.196 99 R HN 0.386 nan 8.270 nan 0.000 0.444 100 W N 3.130 124.456 121.300 0.044 0.000 2.390 100 W HA 0.371 4.964 4.660 -0.111 0.000 0.312 100 W C 0.123 176.557 176.519 -0.142 0.000 1.123 100 W CA -0.281 57.023 57.345 -0.069 0.000 1.202 100 W CB 1.268 30.696 29.460 -0.054 0.000 1.251 100 W HN 0.358 nan 8.180 nan 0.000 0.511 101 Q N 2.960 122.709 119.800 -0.084 0.000 2.321 101 Q HA 0.500 4.754 4.340 -0.144 0.000 0.270 101 Q C -1.688 174.174 176.000 -0.230 0.000 1.032 101 Q CA -0.709 55.057 55.803 -0.062 0.000 0.784 101 Q CB 1.196 29.951 28.738 0.029 0.000 1.264 101 Q HN 0.420 nan 8.270 nan 0.000 0.448 102 F N 2.259 122.331 119.950 0.203 0.000 2.427 102 F HA 0.405 4.852 4.527 -0.133 0.000 0.346 102 F C 0.103 176.007 175.800 0.173 0.000 1.120 102 F CA -0.634 57.511 58.000 0.241 0.000 1.033 102 F CB 1.485 40.662 39.000 0.296 0.000 1.126 102 F HN 0.337 nan 8.300 nan 0.000 0.462 103 D N 4.380 124.964 120.400 0.308 0.000 2.256 103 D HA 0.504 5.057 4.640 -0.144 0.000 0.246 103 D C -0.578 175.848 176.300 0.209 0.000 1.042 103 D CA -0.178 53.945 54.000 0.204 0.000 0.841 103 D CB 2.787 43.656 40.800 0.115 0.000 1.223 103 D HN 0.307 nan 8.370 nan 0.000 0.470 104 I N 1.597 122.282 120.570 0.192 0.000 2.389 104 I HA 0.191 4.274 4.170 -0.144 0.000 0.288 104 I C 0.137 176.332 176.117 0.131 0.000 0.999 104 I CA -0.548 60.864 61.300 0.188 0.000 1.129 104 I CB 1.732 39.892 38.000 0.266 0.000 1.288 104 I HN 0.058 nan 8.210 nan 0.000 0.444 105 E N 4.564 124.816 120.200 0.087 0.000 2.191 105 E HA 0.497 4.761 4.350 -0.144 0.000 0.278 105 E C -1.410 175.213 176.600 0.037 0.000 0.972 105 E CA -0.602 55.827 56.400 0.048 0.000 0.804 105 E CB 2.269 31.975 29.700 0.009 0.000 1.110 105 E HN 0.510 nan 8.360 nan 0.000 0.394 106 c N 2.405 121.004 118.600 -0.002 0.000 2.455 106 c HA 0.286 4.769 4.570 -0.144 0.000 0.320 106 c C -0.820 173.191 174.090 -0.131 0.000 1.226 106 c CA -0.676 55.592 56.329 -0.102 0.000 1.569 106 c CB 0.883 43.380 42.510 -0.022 0.000 2.200 106 c HN 0.714 nan 8.230 nan 0.000 0.491 107 D N 2.934 123.209 120.400 -0.207 0.000 2.468 107 D HA 0.202 4.755 4.640 -0.144 0.000 0.218 107 D C 0.967 177.186 176.300 -0.136 0.000 1.155 107 D CA 0.111 54.027 54.000 -0.140 0.000 0.924 107 D CB 0.627 41.353 40.800 -0.123 0.000 1.029 107 D HN 0.541 nan 8.370 nan 0.000 0.515 108 K N 0.548 120.890 120.400 -0.097 0.000 2.360 108 K HA -0.127 4.106 4.320 -0.144 0.000 0.201 108 K C 1.907 178.460 176.600 -0.078 0.000 1.046 108 K CA 1.405 57.641 56.287 -0.085 0.000 0.940 108 K CB 0.092 32.557 32.500 -0.057 0.000 0.748 108 K HN 0.461 nan 8.250 nan 0.000 0.465 109 T N -1.616 112.898 114.554 -0.068 0.000 2.995 109 T HA 0.008 4.272 4.350 -0.144 0.000 0.269 109 T C 1.996 176.662 174.700 -0.056 0.000 1.091 109 T CA 0.785 62.853 62.100 -0.053 0.000 1.128 109 T CB -0.145 68.698 68.868 -0.041 0.000 0.891 109 T HN 0.133 nan 8.240 nan 0.000 0.492 110 A N 1.675 124.451 122.820 -0.073 0.000 2.194 110 A HA -0.060 4.174 4.320 -0.144 0.000 0.220 110 A C 2.340 179.891 177.584 -0.055 0.000 1.162 110 A CA 1.476 53.475 52.037 -0.062 0.000 0.674 110 A CB -0.688 18.263 19.000 -0.081 0.000 0.789 110 A HN 0.631 nan 8.150 nan 0.000 0.470 111 K N -0.394 119.961 120.400 -0.076 0.000 2.217 111 K HA -0.090 4.144 4.320 -0.144 0.000 0.202 111 K C 0.646 177.226 176.600 -0.034 0.000 1.051 111 K CA 1.239 57.482 56.287 -0.073 0.000 0.952 111 K CB -0.023 32.416 32.500 -0.101 0.000 0.736 111 K HN 0.400 nan 8.250 nan 0.000 0.453 112 D N 0.860 121.242 120.400 -0.030 0.000 2.355 112 D HA -0.033 4.521 4.640 -0.144 0.000 0.218 112 D C -0.245 176.051 176.300 -0.008 0.000 1.004 112 D CA 0.516 54.506 54.000 -0.016 0.000 0.880 112 D CB -0.080 40.709 40.800 -0.018 0.000 0.911 112 D HN 0.069 nan 8.370 nan 0.000 0.528 113 D N 0.242 120.637 120.400 -0.008 0.000 2.458 113 D HA 0.044 4.598 4.640 -0.144 0.000 0.243 113 D C 0.989 177.294 176.300 0.007 0.000 1.146 113 D CA 0.250 54.249 54.000 -0.001 0.000 0.877 113 D CB 1.185 41.985 40.800 0.001 0.000 1.176 113 D HN -0.114 nan 8.370 nan 0.000 0.461 114 S N 0.379 116.084 115.700 0.007 0.000 2.503 114 S HA 0.291 4.674 4.470 -0.144 0.000 0.217 114 S C 0.676 175.284 174.600 0.013 0.000 0.999 114 S CA -0.196 58.010 58.200 0.010 0.000 0.914 114 S CB 0.555 63.760 63.200 0.007 0.000 0.782 114 S HN 0.595 nan 8.310 nan 0.000 0.520 115 A N 1.696 124.524 122.820 0.013 0.000 2.515 115 A HA 0.766 5.000 4.320 -0.144 0.000 0.296 115 A C -3.081 174.514 177.584 0.019 0.000 1.094 115 A CA -1.929 50.117 52.037 0.015 0.000 0.718 115 A CB 0.425 19.432 19.000 0.012 0.000 1.307 115 A HN 0.028 nan 8.150 nan 0.000 0.408 116 P HA 0.311 nan 4.420 nan 0.000 0.269 116 P C -0.502 176.811 177.300 0.021 0.000 1.215 116 P CA -0.107 63.009 63.100 0.026 0.000 0.780 116 P CB 0.412 32.128 31.700 0.028 0.000 0.898 117 R N 1.025 121.539 120.500 0.023 0.000 2.459 117 R HA 0.215 4.468 4.340 -0.144 0.000 0.281 117 R C 0.102 176.414 176.300 0.020 0.000 1.050 117 R CA -0.468 55.643 56.100 0.018 0.000 1.055 117 R CB 0.546 30.855 30.300 0.015 0.000 1.045 117 R HN 0.493 nan 8.270 nan 0.000 0.495 118 E N 2.449 122.658 120.200 0.015 0.000 1.932 118 E HA 0.058 4.322 4.350 -0.144 0.000 0.275 118 E C -0.668 175.942 176.600 0.017 0.000 1.159 118 E CA 0.211 56.620 56.400 0.015 0.000 0.905 118 E CB 0.555 30.262 29.700 0.011 0.000 1.059 118 E HN 0.174 nan 8.360 nan 0.000 0.400 119 K N 1.849 122.262 120.400 0.022 0.000 2.565 119 K HA 0.189 4.423 4.320 -0.144 0.000 0.251 119 K C -0.928 175.686 176.600 0.024 0.000 0.956 119 K CA -0.628 55.673 56.287 0.023 0.000 0.809 119 K CB 1.266 33.783 32.500 0.030 0.000 1.267 119 K HN 0.425 nan 8.250 nan 0.000 0.438 120 S N 2.789 118.500 115.700 0.019 0.000 2.562 120 S HA 0.013 4.396 4.470 -0.144 0.000 0.281 120 S C 1.096 175.707 174.600 0.018 0.000 1.333 120 S CA -0.606 57.604 58.200 0.016 0.000 1.052 120 S CB 1.307 64.514 63.200 0.012 0.000 0.884 120 S HN 0.633 nan 8.310 nan 0.000 0.506 121 Q N 1.711 121.521 119.800 0.017 0.000 2.096 121 Q HA -0.168 4.085 4.340 -0.144 0.000 0.204 121 Q C 2.080 178.087 176.000 0.012 0.000 0.982 121 Q CA 1.327 57.141 55.803 0.019 0.000 0.850 121 Q CB -0.445 28.302 28.738 0.016 0.000 0.901 121 Q HN 0.786 nan 8.270 nan 0.000 0.422 122 K N 0.782 121.187 120.400 0.008 0.000 2.034 122 K HA -0.209 4.025 4.320 -0.144 0.000 0.214 122 K C 1.935 178.535 176.600 0.001 0.000 1.051 122 K CA 1.655 57.944 56.287 0.004 0.000 0.931 122 K CB -0.207 32.295 32.500 0.003 0.000 0.715 122 K HN 0.164 nan 8.250 nan 0.000 0.446 123 A N 1.265 124.088 122.820 0.005 0.000 1.877 123 A HA -0.146 4.087 4.320 -0.144 0.000 0.216 123 A C 2.345 179.927 177.584 -0.003 0.000 1.186 123 A CA 1.740 53.780 52.037 0.005 0.000 0.620 123 A CB -0.567 18.441 19.000 0.013 0.000 0.822 123 A HN 0.378 nan 8.150 nan 0.000 0.443 124 I N -0.911 119.658 120.570 -0.000 0.000 2.226 124 I HA -0.305 3.779 4.170 -0.144 0.000 0.245 124 I C 2.815 178.872 176.117 -0.101 0.000 1.100 124 I CA 1.766 63.053 61.300 -0.021 0.000 1.374 124 I CB -0.400 37.606 38.000 0.010 0.000 1.057 124 I HN 0.476 nan 8.210 nan 0.000 0.413 125 Q N 0.684 120.452 119.800 -0.055 0.000 2.084 125 Q HA -0.246 4.007 4.340 -0.144 0.000 0.202 125 Q C 1.708 177.662 176.000 -0.076 0.000 0.978 125 Q CA 1.735 57.512 55.803 -0.043 0.000 0.844 125 Q CB 0.074 28.831 28.738 0.032 0.000 0.898 125 Q HN 0.453 nan 8.270 nan 0.000 0.426 126 D N 0.139 120.510 120.400 -0.048 0.000 2.178 126 D HA -0.161 4.393 4.640 -0.144 0.000 0.201 126 D C 1.522 177.784 176.300 -0.063 0.000 0.980 126 D CA 1.088 55.065 54.000 -0.039 0.000 0.842 126 D CB -0.003 40.788 40.800 -0.015 0.000 0.948 126 D HN 0.404 nan 8.370 nan 0.000 0.472 127 E N 0.138 120.285 120.200 -0.087 0.000 2.028 127 E HA -0.059 4.205 4.350 -0.144 0.000 0.190 127 E C 2.418 178.902 176.600 -0.193 0.000 0.984 127 E CA 0.296 56.651 56.400 -0.076 0.000 0.800 127 E CB 0.016 29.711 29.700 -0.009 0.000 0.758 127 E HN 0.250 nan 8.360 nan 0.000 0.448 128 I N 1.028 121.330 120.570 -0.446 0.000 2.163 128 I HA -0.312 3.772 4.170 -0.144 0.000 0.243 128 I C 2.770 178.654 176.117 -0.390 0.000 1.085 128 I CA 1.177 62.046 61.300 -0.719 0.000 1.347 128 I CB -0.230 37.098 38.000 -1.121 0.000 1.044 128 I HN 0.039 nan 8.210 nan 0.000 0.408 129 R N 0.322 120.662 120.500 -0.266 0.000 2.105 129 R HA -0.199 4.054 4.340 -0.144 0.000 0.239 129 R C 2.450 178.731 176.300 -0.031 0.000 1.135 129 R CA 1.899 57.937 56.100 -0.103 0.000 0.967 129 R CB -0.262 30.015 30.300 -0.038 0.000 0.861 129 R HN 0.193 nan 8.270 nan 0.000 0.442 130 S N -0.432 115.251 115.700 -0.028 0.000 2.356 130 S HA -0.093 4.291 4.470 -0.144 0.000 0.223 130 S C 1.860 176.498 174.600 0.063 0.000 1.032 130 S CA 1.382 59.595 58.200 0.022 0.000 1.005 130 S CB -0.142 63.071 63.200 0.022 0.000 0.867 130 S HN 0.266 nan 8.310 nan 0.000 0.449 131 V N 1.809 121.760 119.914 0.062 0.000 2.343 131 V HA -0.147 3.886 4.120 -0.144 0.000 0.247 131 V C 2.171 178.392 176.094 0.213 0.000 1.051 131 V CA 1.823 64.222 62.300 0.165 0.000 1.036 131 V CB -0.543 31.402 31.823 0.203 0.000 0.654 131 V HN 0.500 nan 8.190 nan 0.000 0.451 132 I N -0.754 119.908 120.570 0.153 0.000 2.252 132 I HA -0.199 3.885 4.170 -0.144 0.000 0.245 132 I C 2.728 178.925 176.117 0.134 0.000 1.102 132 I CA 1.299 62.694 61.300 0.157 0.000 1.385 132 I CB -0.406 37.653 38.000 0.098 0.000 1.064 132 I HN 0.200 nan 8.210 nan 0.000 0.414 133 R N 0.253 120.815 120.500 0.103 0.000 2.117 133 R HA -0.244 4.009 4.340 -0.144 0.000 0.243 133 R C 2.291 178.669 176.300 0.130 0.000 1.143 133 R CA 1.534 57.694 56.100 0.099 0.000 0.968 133 R CB -0.365 29.981 30.300 0.076 0.000 0.863 133 R HN 0.499 nan 8.270 nan 0.000 0.444 134 Q N 0.481 120.375 119.800 0.157 0.000 2.046 134 Q HA -0.112 4.142 4.340 -0.144 0.000 0.200 134 Q C 2.212 178.355 176.000 0.237 0.000 0.975 134 Q CA 1.166 57.083 55.803 0.191 0.000 0.836 134 Q CB 0.024 28.881 28.738 0.198 0.000 0.896 134 Q HN 0.371 nan 8.270 nan 0.000 0.428 135 I N 0.269 121.002 120.570 0.271 0.000 2.194 135 I HA -0.315 3.769 4.170 -0.144 0.000 0.246 135 I C 2.134 178.384 176.117 0.222 0.000 1.093 135 I CA 1.427 62.920 61.300 0.321 0.000 1.355 135 I CB -0.544 37.616 38.000 0.268 0.000 1.046 135 I HN 0.255 nan 8.210 nan 0.000 0.413 136 T N 0.875 115.523 114.554 0.157 0.000 2.788 136 T HA -0.130 4.134 4.350 -0.144 0.000 0.268 136 T C 2.017 176.777 174.700 0.100 0.000 1.044 136 T CA 1.350 63.517 62.100 0.111 0.000 1.139 136 T CB -0.295 68.631 68.868 0.098 0.000 0.867 136 T HN 0.502 nan 8.240 nan 0.000 0.454 137 A N 1.784 124.684 122.820 0.132 0.000 2.076 137 A HA -0.125 4.109 4.320 -0.144 0.000 0.220 137 A C 2.566 180.224 177.584 0.123 0.000 1.160 137 A CA 2.046 54.174 52.037 0.150 0.000 0.653 137 A CB -1.166 17.952 19.000 0.197 0.000 0.801 137 A HN 0.655 nan 8.150 nan 0.000 0.455 138 T N -2.861 111.709 114.554 0.026 0.000 2.915 138 T HA -0.120 4.144 4.350 -0.144 0.000 0.269 138 T C 1.686 176.116 174.700 -0.449 0.000 1.071 138 T CA 1.212 63.078 62.100 -0.389 0.000 1.132 138 T CB -0.856 67.886 68.868 -0.211 0.000 0.878 138 T HN 0.337 nan 8.240 nan 0.000 0.479 139 V N 3.167 122.986 119.914 -0.158 0.000 2.453 139 V HA -0.191 3.842 4.120 -0.144 0.000 0.252 139 V C 2.715 178.731 176.094 -0.129 0.000 1.068 139 V CA 2.756 64.977 62.300 -0.132 0.000 1.070 139 V CB -1.217 30.567 31.823 -0.065 0.000 0.664 139 V HN 0.906 nan 8.190 nan 0.000 0.461 140 T N -2.559 111.957 114.554 -0.064 0.000 3.088 140 T HA -0.006 4.258 4.350 -0.144 0.000 0.259 140 T C 1.221 176.000 174.700 0.131 0.000 1.122 140 T CA 1.283 63.416 62.100 0.055 0.000 1.095 140 T CB -0.249 68.702 68.868 0.138 0.000 0.930 140 T HN 0.805 nan 8.240 nan 0.000 0.508 141 F N -0.601 119.317 119.950 -0.054 0.000 2.856 141 F HA 0.536 4.961 4.527 -0.170 0.000 0.338 141 F C 0.077 175.763 175.800 -0.191 0.000 1.005 141 F CA -1.200 56.747 58.000 -0.087 0.000 1.155 141 F CB 0.044 39.010 39.000 -0.057 0.000 1.010 141 F HN -0.115 nan 8.300 nan 0.000 0.587 142 L N 3.923 124.711 121.223 -0.724 0.000 2.525 142 L HA 0.179 4.432 4.340 -0.144 0.000 0.278 142 L C -1.989 174.652 176.870 -0.382 0.000 1.218 142 L CA -1.449 52.966 54.840 -0.708 0.000 0.878 142 L CB -0.131 41.559 42.059 -0.616 0.000 1.127 142 L HN -0.104 nan 8.230 nan 0.000 0.492 143 P HA 0.029 nan 4.420 nan 0.000 0.266 143 P C -0.523 176.707 177.300 -0.116 0.000 1.195 143 P CA -0.535 62.475 63.100 -0.149 0.000 0.768 143 P CB 0.380 32.040 31.700 -0.066 0.000 0.838 144 L N 3.334 124.516 121.223 -0.069 0.000 2.578 144 L HA -0.077 4.177 4.340 -0.144 0.000 0.279 144 L C 0.419 177.274 176.870 -0.025 0.000 1.227 144 L CA 0.906 55.718 54.840 -0.047 0.000 0.900 144 L CB -0.615 41.426 42.059 -0.031 0.000 1.144 144 L HN 0.270 nan 8.230 nan 0.000 0.496 145 L N 5.256 126.468 121.223 -0.018 0.000 2.325 145 L HA 0.141 4.395 4.340 -0.144 0.000 0.284 145 L C 1.068 177.937 176.870 -0.000 0.000 1.089 145 L CA 0.115 54.957 54.840 0.004 0.000 0.836 145 L CB 0.146 42.214 42.059 0.016 0.000 1.184 145 L HN 0.700 nan 8.230 nan 0.000 0.444 146 E N 2.561 122.764 120.200 0.005 0.000 2.501 146 E HA 0.083 4.347 4.350 -0.144 0.000 0.201 146 E C -0.100 176.502 176.600 0.004 0.000 1.016 146 E CA -0.052 56.349 56.400 0.002 0.000 0.920 146 E CB 0.931 30.632 29.700 0.002 0.000 1.023 146 E HN 0.534 nan 8.360 nan 0.000 0.474 147 V N -2.655 117.263 119.914 0.007 0.000 3.113 147 V HA 0.512 4.545 4.120 -0.144 0.000 0.316 147 V C 0.163 176.260 176.094 0.004 0.000 1.125 147 V CA -1.088 61.216 62.300 0.006 0.000 1.026 147 V CB 1.929 33.758 31.823 0.010 0.000 1.080 147 V HN -0.179 nan 8.190 nan 0.000 0.444 148 S N 0.559 116.257 115.700 -0.002 0.000 2.549 148 S HA 0.474 4.858 4.470 -0.144 0.000 0.279 148 S C -0.223 174.376 174.600 -0.001 0.000 1.321 148 S CA -0.168 58.027 58.200 -0.009 0.000 1.054 148 S CB -0.022 63.166 63.200 -0.020 0.000 0.899 148 S HN 0.926 nan 8.310 nan 0.000 0.497 149 C N 2.699 122.000 119.300 0.003 0.000 2.779 149 C HA 0.843 5.217 4.460 -0.144 0.000 0.314 149 C C 0.545 175.550 174.990 0.026 0.000 1.231 149 C CA -0.878 58.155 59.018 0.026 0.000 1.652 149 C CB 1.557 29.331 27.740 0.057 0.000 2.198 149 C HN 0.968 nan 8.230 nan 0.000 0.483 150 S N 0.594 116.326 115.700 0.053 0.000 2.759 150 S HA 0.926 5.310 4.470 -0.144 0.000 0.310 150 S C -0.832 173.895 174.600 0.212 0.000 1.123 150 S CA -0.581 57.674 58.200 0.093 0.000 0.959 150 S CB 1.406 64.606 63.200 -0.000 0.000 1.172 150 S HN 0.892 nan 8.310 nan 0.000 0.539 151 F N -0.526 119.441 119.950 0.028 0.000 2.618 151 F HA 0.909 5.348 4.527 -0.147 0.000 0.332 151 F C -1.100 174.724 175.800 0.040 0.000 1.061 151 F CA -0.731 57.307 58.000 0.063 0.000 0.974 151 F CB 1.621 40.684 39.000 0.106 0.000 1.310 151 F HN 0.606 nan 8.300 nan 0.000 0.491 152 D N 1.140 121.476 120.400 -0.108 0.000 2.655 152 D HA 0.471 5.025 4.640 -0.144 0.000 0.229 152 D C -1.783 174.561 176.300 0.072 0.000 1.229 152 D CA -0.367 53.499 54.000 -0.223 0.000 0.807 152 D CB 2.495 43.233 40.800 -0.103 0.000 1.514 152 D HN 0.745 nan 8.370 nan 0.000 0.444 153 L N 2.663 123.942 121.223 0.094 0.000 2.313 153 L HA 0.556 4.810 4.340 -0.144 0.000 0.283 153 L C -0.492 176.532 176.870 0.256 0.000 1.013 153 L CA -0.775 54.221 54.840 0.259 0.000 0.816 153 L CB 1.254 43.522 42.059 0.349 0.000 1.236 153 L HN 0.261 nan 8.230 nan 0.000 0.419 154 L N 4.360 125.746 121.223 0.272 0.000 2.342 154 L HA 0.679 4.933 4.340 -0.144 0.000 0.271 154 L C -0.442 176.603 176.870 0.291 0.000 1.008 154 L CA -0.929 54.082 54.840 0.284 0.000 0.818 154 L CB 2.084 44.243 42.059 0.166 0.000 1.296 154 L HN 0.483 nan 8.230 nan 0.000 0.427 155 I N -1.007 119.720 120.570 0.261 0.000 2.846 155 I HA 0.566 4.649 4.170 -0.144 0.000 0.307 155 I C -1.259 174.873 176.117 0.025 0.000 1.053 155 I CA -0.823 60.526 61.300 0.082 0.000 1.050 155 I CB 1.826 39.752 38.000 -0.124 0.000 1.239 155 I HN 0.424 nan 8.210 nan 0.000 0.439 156 Y N 1.898 122.128 120.300 -0.116 0.000 2.350 156 Y HA 0.701 5.166 4.550 -0.141 0.000 0.338 156 Y C -0.370 175.398 175.900 -0.221 0.000 0.961 156 Y CA -0.285 57.737 58.100 -0.131 0.000 1.100 156 Y CB 1.724 40.150 38.460 -0.057 0.000 1.179 156 Y HN 0.902 nan 8.280 nan 0.000 0.454 157 T N 3.823 117.903 114.554 -0.790 0.000 2.907 157 T HA 0.218 4.482 4.350 -0.144 0.000 0.292 157 T C 0.310 174.643 174.700 -0.610 0.000 1.043 157 T CA -0.509 61.220 62.100 -0.617 0.000 1.003 157 T CB 0.867 69.322 68.868 -0.688 0.000 1.084 157 T HN 0.790 nan 8.240 nan 0.000 0.483 158 D N 2.416 122.641 120.400 -0.292 0.000 2.183 158 D HA 0.000 4.554 4.640 -0.144 0.000 0.205 158 D C 0.340 176.532 176.300 -0.180 0.000 0.962 158 D CA 0.731 54.627 54.000 -0.173 0.000 0.849 158 D CB -0.028 40.741 40.800 -0.051 0.000 0.978 158 D HN 0.451 nan 8.370 nan 0.000 0.488 159 K N 1.294 121.571 120.400 -0.205 0.000 2.307 159 K HA 0.109 4.343 4.320 -0.144 0.000 0.240 159 K C -0.133 176.360 176.600 -0.179 0.000 1.214 159 K CA -0.217 55.975 56.287 -0.158 0.000 1.149 159 K CB 0.821 33.251 32.500 -0.117 0.000 1.668 159 K HN -0.079 nan 8.250 nan 0.000 0.314 160 D N 1.132 121.434 120.400 -0.163 0.000 2.144 160 D HA -0.156 4.397 4.640 -0.144 0.000 0.199 160 D C 1.420 177.679 176.300 -0.069 0.000 0.984 160 D CA 1.168 55.084 54.000 -0.140 0.000 0.834 160 D CB 0.099 40.828 40.800 -0.118 0.000 0.955 160 D HN 0.351 nan 8.370 nan 0.000 0.465 161 L N 0.000 121.197 121.223 -0.044 0.000 2.275 161 L HA -0.060 4.194 4.340 -0.144 0.000 0.215 161 L C 2.021 178.899 176.870 0.013 0.000 1.119 161 L CA 0.461 55.295 54.840 -0.010 0.000 0.790 161 L CB 0.036 42.091 42.059 -0.006 0.000 0.919 161 L HN -0.032 nan 8.230 nan 0.000 0.443 162 V N -0.361 119.562 119.914 0.015 0.000 3.483 162 V HA 0.151 4.185 4.120 -0.144 0.000 0.301 162 V C 0.738 176.905 176.094 0.121 0.000 1.389 162 V CA -0.193 62.144 62.300 0.062 0.000 1.101 162 V CB 0.672 32.534 31.823 0.065 0.000 0.971 162 V HN -0.021 nan 8.190 nan 0.000 0.434 163 V N 3.883 123.851 119.914 0.090 0.000 2.479 163 V HA 0.207 4.241 4.120 -0.144 0.000 0.281 163 V C -1.692 174.517 176.094 0.191 0.000 1.031 163 V CA -1.081 61.318 62.300 0.165 0.000 1.038 163 V CB 0.322 32.175 31.823 0.051 0.000 0.981 163 V HN 0.484 nan 8.190 nan 0.000 0.478 164 P HA 0.071 nan 4.420 nan 0.000 0.267 164 P C 0.920 178.375 177.300 0.259 0.000 1.200 164 P CA -0.240 62.986 63.100 0.211 0.000 0.772 164 P CB 0.506 32.330 31.700 0.206 0.000 0.855 165 E N 2.183 122.485 120.200 0.171 0.000 2.118 165 E HA -0.252 4.011 4.350 -0.144 0.000 0.195 165 E C 1.050 177.742 176.600 0.153 0.000 0.992 165 E CA 1.261 57.744 56.400 0.139 0.000 0.804 165 E CB -0.518 29.233 29.700 0.085 0.000 0.741 165 E HN 0.370 nan 8.360 nan 0.000 0.458 166 K N -0.035 120.459 120.400 0.156 0.000 2.218 166 K HA -0.123 4.111 4.320 -0.144 0.000 0.205 166 K C -0.212 176.408 176.600 0.034 0.000 1.046 166 K CA 0.884 57.216 56.287 0.075 0.000 0.933 166 K CB -0.183 32.337 32.500 0.033 0.000 0.728 166 K HN 0.201 nan 8.250 nan 0.000 0.454 167 W N 2.216 123.563 121.300 0.078 0.000 2.335 167 W HA 0.160 4.732 4.660 -0.146 0.000 0.306 167 W C -0.147 176.414 176.519 0.070 0.000 1.216 167 W CA -0.561 56.846 57.345 0.104 0.000 1.237 167 W CB 0.583 30.158 29.460 0.191 0.000 1.243 167 W HN -0.101 nan 8.180 nan 0.000 0.493 168 E N 1.765 122.089 120.200 0.206 0.000 2.249 168 E HA 0.144 4.408 4.350 -0.144 0.000 0.280 168 E C -0.317 176.360 176.600 0.129 0.000 1.016 168 E CA -0.627 55.848 56.400 0.125 0.000 0.830 168 E CB 0.761 30.491 29.700 0.051 0.000 1.081 168 E HN 0.335 nan 8.360 nan 0.000 0.395 169 E N 1.243 121.496 120.200 0.089 0.000 2.529 169 E HA 0.054 4.318 4.350 -0.144 0.000 0.259 169 E C -0.508 176.124 176.600 0.053 0.000 0.966 169 E CA 0.521 56.958 56.400 0.062 0.000 0.937 169 E CB 0.671 30.395 29.700 0.039 0.000 0.923 169 E HN 0.187 nan 8.360 nan 0.000 0.468 170 S N 1.491 117.220 115.700 0.050 0.000 2.588 170 S HA 0.641 5.024 4.470 -0.144 0.000 0.275 170 S C -0.173 174.440 174.600 0.022 0.000 1.130 170 S CA -0.375 57.848 58.200 0.038 0.000 0.855 170 S CB 1.559 64.792 63.200 0.055 0.000 1.116 170 S HN 0.538 nan 8.310 nan 0.000 0.472 171 G N 1.668 110.469 108.800 0.002 0.000 2.651 171 G HA2 0.439 4.312 3.960 -0.144 0.000 0.260 171 G HA3 0.439 4.312 3.960 -0.144 0.000 0.260 171 G C -1.601 173.245 174.900 -0.091 0.000 1.216 171 G CA -1.099 43.984 45.100 -0.028 0.000 0.913 171 G HN 0.600 nan 8.290 nan 0.000 0.535 172 P HA -0.024 nan 4.420 nan 0.000 0.236 172 P C 0.183 177.161 177.300 -0.537 0.000 1.177 172 P CA 0.221 63.030 63.100 -0.485 0.000 0.773 172 P CB 0.329 31.439 31.700 -0.984 0.000 0.878 173 Q N -0.777 118.831 119.800 -0.319 0.000 2.443 173 Q HA -0.162 4.091 4.340 -0.144 0.000 0.337 173 Q C -0.612 175.321 176.000 -0.111 0.000 1.401 173 Q CA 0.694 56.410 55.803 -0.146 0.000 0.943 173 Q CB -2.112 26.592 28.738 -0.056 0.000 1.177 173 Q HN 0.272 nan 8.270 nan 0.000 0.394 174 F N 0.061 120.030 119.950 0.032 0.000 2.450 174 F HA 0.253 4.695 4.527 -0.141 0.000 0.339 174 F C 1.644 177.453 175.800 0.015 0.000 1.146 174 F CA -0.732 57.278 58.000 0.017 0.000 1.267 174 F CB 0.458 39.460 39.000 0.003 0.000 1.178 174 F HN 0.090 nan 8.300 nan 0.000 0.585 175 I N 2.119 122.829 120.570 0.233 0.000 2.441 175 I HA 0.048 4.132 4.170 -0.144 0.000 0.287 175 I C 1.191 177.354 176.117 0.076 0.000 1.049 175 I CA -0.068 61.302 61.300 0.116 0.000 1.381 175 I CB 0.947 38.990 38.000 0.071 0.000 1.409 175 I HN 0.679 nan 8.210 nan 0.000 0.523 176 T N 4.026 118.613 114.554 0.055 0.000 2.622 176 T HA -0.120 4.143 4.350 -0.144 0.000 0.266 176 T C 0.720 175.412 174.700 -0.012 0.000 1.047 176 T CA 1.370 63.484 62.100 0.024 0.000 1.159 176 T CB -0.158 68.726 68.868 0.025 0.000 0.863 176 T HN 0.556 nan 8.240 nan 0.000 0.422 177 N N 2.092 120.785 118.700 -0.013 0.000 2.569 177 N HA 0.375 5.029 4.740 -0.144 0.000 0.254 177 N C -1.063 174.418 175.510 -0.049 0.000 1.004 177 N CA -0.164 52.866 53.050 -0.033 0.000 0.904 177 N CB 1.815 40.291 38.487 -0.018 0.000 1.165 177 N HN 0.408 nan 8.380 nan 0.000 0.513 178 S N 0.279 115.924 115.700 -0.092 0.000 2.634 178 S HA 0.598 4.982 4.470 -0.144 0.000 0.296 178 S C -0.522 173.931 174.600 -0.245 0.000 1.104 178 S CA -0.830 57.276 58.200 -0.157 0.000 0.920 178 S CB 2.922 66.037 63.200 -0.143 0.000 1.111 178 S HN 0.506 nan 8.310 nan 0.000 0.493 179 E N 0.085 120.007 120.200 -0.464 0.000 2.238 179 E HA 0.520 4.783 4.350 -0.144 0.000 0.267 179 E C -1.356 174.812 176.600 -0.719 0.000 0.887 179 E CA -0.640 55.428 56.400 -0.553 0.000 0.769 179 E CB 1.521 30.856 29.700 -0.609 0.000 1.187 179 E HN 0.814 nan 8.360 nan 0.000 0.416 180 E N 1.870 121.834 120.200 -0.393 0.000 2.292 180 E HA 0.540 4.804 4.350 -0.144 0.000 0.272 180 E C -1.165 175.370 176.600 -0.107 0.000 0.881 180 E CA -1.127 55.121 56.400 -0.253 0.000 0.754 180 E CB 2.021 31.619 29.700 -0.171 0.000 1.201 180 E HN 0.295 nan 8.360 nan 0.000 0.425 181 V N 0.016 119.926 119.914 -0.005 0.000 2.656 181 V HA 0.625 4.659 4.120 -0.144 0.000 0.307 181 V C -0.294 175.819 176.094 0.032 0.000 1.051 181 V CA -1.142 61.184 62.300 0.043 0.000 0.893 181 V CB 1.650 33.559 31.823 0.142 0.000 0.999 181 V HN 0.847 nan 8.190 nan 0.000 0.426 182 R N 2.767 123.281 120.500 0.023 0.000 2.438 182 R HA 0.630 4.884 4.340 -0.144 0.000 0.287 182 R C -0.885 175.458 176.300 0.071 0.000 1.077 182 R CA -0.367 55.754 56.100 0.034 0.000 1.034 182 R CB 0.909 31.222 30.300 0.022 0.000 0.993 182 R HN 0.820 nan 8.270 nan 0.000 0.459 183 L N 2.938 124.219 121.223 0.096 0.000 2.376 183 L HA 0.492 4.746 4.340 -0.144 0.000 0.267 183 L C 0.580 177.530 176.870 0.133 0.000 1.035 183 L CA -0.539 54.387 54.840 0.143 0.000 0.800 183 L CB 0.927 43.113 42.059 0.211 0.000 1.290 183 L HN 0.635 nan 8.230 nan 0.000 0.462 184 R N -0.484 120.103 120.500 0.145 0.000 2.827 184 R HA 0.343 4.596 4.340 -0.144 0.000 0.269 184 R C -0.209 176.179 176.300 0.148 0.000 1.048 184 R CA -0.007 56.169 56.100 0.126 0.000 1.173 184 R CB 0.376 30.749 30.300 0.120 0.000 1.070 184 R HN 0.782 nan 8.270 nan 0.000 0.498 185 S N 0.789 116.555 115.700 0.109 0.000 2.704 185 S HA 0.734 5.117 4.470 -0.144 0.000 0.305 185 S C -0.686 173.985 174.600 0.119 0.000 1.107 185 S CA -0.943 57.305 58.200 0.080 0.000 0.993 185 S CB 1.266 64.474 63.200 0.014 0.000 1.110 185 S HN 0.517 nan 8.310 nan 0.000 0.534 186 F N -1.326 118.579 119.950 -0.075 0.000 2.613 186 F HA 0.872 5.312 4.527 -0.146 0.000 0.314 186 F C -0.626 175.124 175.800 -0.084 0.000 1.075 186 F CA -0.665 57.268 58.000 -0.113 0.000 0.945 186 F CB 1.643 40.513 39.000 -0.218 0.000 1.310 186 F HN 0.730 nan 8.300 nan 0.000 0.467 187 T N -0.115 114.499 114.554 0.101 0.000 2.933 187 T HA 0.369 4.632 4.350 -0.144 0.000 0.305 187 T C 0.334 175.111 174.700 0.128 0.000 1.092 187 T CA 0.131 62.236 62.100 0.008 0.000 1.008 187 T CB 1.459 70.316 68.868 -0.019 0.000 1.102 187 T HN 1.068 nan 8.240 nan 0.000 0.469 188 T N -0.040 114.581 114.554 0.112 0.000 3.081 188 T HA 0.165 4.429 4.350 -0.144 0.000 0.250 188 T C 1.445 176.184 174.700 0.065 0.000 1.100 188 T CA 1.341 63.515 62.100 0.122 0.000 1.038 188 T CB -0.527 68.439 68.868 0.163 0.000 0.962 188 T HN 1.567 nan 8.240 nan 0.000 0.516 189 T N -0.724 113.849 114.554 0.031 0.000 6.475 189 T HA -0.216 4.048 4.350 -0.144 0.000 0.281 189 T C 0.908 175.590 174.700 -0.030 0.000 2.171 189 T CA 0.882 62.984 62.100 0.003 0.000 3.662 189 T CB -2.365 66.508 68.868 0.010 0.000 1.033 189 T HN 0.535 nan 8.240 nan 0.000 0.917 190 I N -0.094 120.453 120.570 -0.037 0.000 3.718 190 I HA 0.336 4.420 4.170 -0.144 0.000 0.297 190 I C 0.844 176.758 176.117 -0.339 0.000 1.220 190 I CA -0.109 61.103 61.300 -0.147 0.000 1.381 190 I CB 0.255 38.195 38.000 -0.099 0.000 1.238 190 I HN 0.319 nan 8.210 nan 0.000 0.448 191 H N 0.942 120.005 119.070 -0.013 0.000 2.538 191 H HA 0.449 4.918 4.556 -0.145 0.000 0.353 191 H C -0.698 174.554 175.328 -0.128 0.000 1.109 191 H CA -0.643 55.378 56.048 -0.045 0.000 1.192 191 H CB 1.929 31.674 29.762 -0.028 0.000 1.555 191 H HN -0.134 nan 8.280 nan 0.000 0.518 192 K N 2.617 122.991 120.400 -0.043 0.000 2.345 192 K HA 0.539 4.772 4.320 -0.144 0.000 0.255 192 K C -1.572 174.899 176.600 -0.215 0.000 0.934 192 K CA -0.717 55.461 56.287 -0.182 0.000 0.801 192 K CB 1.260 33.699 32.500 -0.101 0.000 1.137 192 K HN 0.365 nan 8.250 nan 0.000 0.424 193 V N 4.842 124.454 119.914 -0.504 0.000 2.334 193 V HA 0.284 4.317 4.120 -0.144 0.000 0.281 193 V C -0.610 175.401 176.094 -0.137 0.000 1.016 193 V CA -1.073 61.029 62.300 -0.329 0.000 0.832 193 V CB 1.140 32.570 31.823 -0.655 0.000 0.999 193 V HN 0.785 nan 8.190 nan 0.000 0.439 194 N N 2.989 121.729 118.700 0.066 0.000 2.473 194 N HA 0.578 5.232 4.740 -0.144 0.000 0.291 194 N C -0.283 175.366 175.510 0.231 0.000 1.083 194 N CA -0.256 52.863 53.050 0.115 0.000 0.951 194 N CB 2.085 40.617 38.487 0.076 0.000 1.164 194 N HN 0.627 nan 8.380 nan 0.000 0.480 198 A N 5.702 128.389 122.820 -0.223 0.000 2.354 198 A HA 1.124 5.357 4.320 -0.144 0.000 0.321 198 A C -1.240 176.320 177.584 -0.040 0.000 1.125 198 A CA -0.271 51.657 52.037 -0.182 0.000 0.799 198 A CB 1.729 20.652 19.000 -0.129 0.000 1.293 198 A HN 2.104 nan 8.150 nan 0.000 0.452 199 Y N -1.183 119.063 120.300 -0.090 0.000 2.624 199 Y HA 0.608 5.150 4.550 -0.013 0.000 0.334 199 Y C -0.443 175.446 175.900 -0.019 0.000 1.155 199 Y CA -1.257 56.809 58.100 -0.057 0.000 1.046 199 Y CB 1.068 39.483 38.460 -0.076 0.000 1.316 199 Y HN 0.715 nan 8.280 nan 0.000 0.457 200 K N 2.392 122.893 120.400 0.169 0.000 2.401 200 K HA 0.313 4.546 4.320 -0.144 0.000 0.278 200 K C -0.547 176.122 176.600 0.115 0.000 1.018 200 K CA -0.265 56.074 56.287 0.088 0.000 0.981 200 K CB 0.391 32.945 32.500 0.089 0.000 0.933 200 K HN 0.796 nan 8.250 nan 0.000 0.477 201 I N 7.154 127.745 120.570 0.035 0.000 2.742 201 I HA -0.039 4.045 4.170 -0.144 0.000 0.287 201 I C -1.773 174.391 176.117 0.077 0.000 1.186 201 I CA -1.515 59.815 61.300 0.050 0.000 1.417 201 I CB 0.280 38.282 38.000 0.002 0.000 1.377 201 I HN 0.543 nan 8.210 nan 0.000 0.556 202 P HA -0.012 nan 4.420 nan 0.000 0.265 202 P C 1.060 178.390 177.300 0.049 0.000 1.193 202 P CA -0.200 62.948 63.100 0.079 0.000 0.765 202 P CB 0.597 32.347 31.700 0.083 0.000 0.823 203 V N 1.878 121.816 119.914 0.039 0.000 2.222 203 V HA -0.252 3.782 4.120 -0.144 0.000 0.252 203 V C 1.084 177.193 176.094 0.024 0.000 1.060 203 V CA 1.889 64.205 62.300 0.027 0.000 1.027 203 V CB -0.699 31.138 31.823 0.023 0.000 0.644 203 V HN 0.670 nan 8.190 nan 0.000 0.448 204 N N -1.417 117.298 118.700 0.025 0.000 2.629 204 N HA 0.260 4.913 4.740 -0.144 0.000 0.279 204 N C -0.947 174.581 175.510 0.029 0.000 1.344 204 N CA -0.753 52.311 53.050 0.023 0.000 0.789 204 N CB 1.110 39.607 38.487 0.017 0.000 1.508 204 N HN 0.159 nan 8.380 nan 0.000 0.516 205 D N 0.000 120.416 120.400 0.027 0.000 6.856 205 D HA 0.000 4.554 4.640 -0.144 0.000 0.175 205 D CA 0.000 54.019 54.000 0.032 0.000 0.868 205 D CB 0.000 40.815 40.800 0.025 0.000 0.688 205 D HN 0.000 nan 8.370 nan 0.000 0.683