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 3hvq_1_A DATA FIRST_RESID 7 DATA SEQUENCE LNLDSIIGRL LEVQGSRPGK NVQLTENEIR GLCLKSREIF LSQPILLELE DATA SEQUENCE APLKICGDIH GQYYDLLRLF EYGGFPPESN YLFLGDYVDR GKQSLETICL DATA SEQUENCE LLAYKIKYPE NFFLLRGNHE CASINRIYGF YDECKRRYNI KLWKTFTDCF DATA SEQUENCE NCLPIAAIVD EKIFCCHGGL SPDLQSMEQI RRIMRPTDVP DQGLLCDLLW DATA SEQUENCE SDPDKDVQGW GENDRGVSFT FGAEVVAKFL HKHDLDLICR AHQVVEDGYE DATA SEQUENCE FFAKRQLVTL FSAPNYCGEF DNAGAMMSVD ETLMCSFQIL KPAD 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.815 176.870 -0.092 0.000 1.165 7 L CA 0.000 54.786 54.840 -0.090 0.000 0.813 7 L CB 0.000 41.999 42.059 -0.099 0.000 0.961 8 N N -0.017 118.633 118.700 -0.084 0.000 2.754 8 N HA -0.223 4.516 4.740 -0.002 0.000 0.248 8 N C 0.794 176.246 175.510 -0.096 0.000 1.093 8 N CA 1.015 54.017 53.050 -0.080 0.000 0.699 8 N CB -1.185 37.261 38.487 -0.068 0.000 1.016 8 N HN 0.471 nan 8.380 nan 0.000 0.552 9 L N 0.459 121.613 121.223 -0.114 0.000 2.017 9 L HA -0.067 4.272 4.340 -0.002 0.000 0.208 9 L C 1.709 178.493 176.870 -0.143 0.000 1.073 9 L CA 2.071 56.825 54.840 -0.143 0.000 0.745 9 L CB -0.416 41.542 42.059 -0.169 0.000 0.894 9 L HN 0.208 nan 8.230 nan 0.000 0.432 10 D N -1.535 118.791 120.400 -0.122 0.000 2.218 10 D HA -0.155 4.484 4.640 -0.002 0.000 0.204 10 D C 2.383 178.627 176.300 -0.093 0.000 0.976 10 D CA 1.275 55.210 54.000 -0.108 0.000 0.853 10 D CB 0.012 40.760 40.800 -0.086 0.000 0.939 10 D HN 0.401 nan 8.370 nan 0.000 0.481 11 S N -0.311 115.340 115.700 -0.083 0.000 2.371 11 S HA -0.042 4.427 4.470 -0.002 0.000 0.224 11 S C 2.084 176.640 174.600 -0.074 0.000 1.029 11 S CA 0.308 58.468 58.200 -0.068 0.000 0.978 11 S CB -0.136 63.029 63.200 -0.057 0.000 0.833 11 S HN 0.146 nan 8.310 nan 0.000 0.466 12 I N 1.205 121.721 120.570 -0.091 0.000 2.179 12 I HA -0.179 3.990 4.170 -0.002 0.000 0.242 12 I C 2.219 178.264 176.117 -0.119 0.000 1.088 12 I CA 1.419 62.659 61.300 -0.100 0.000 1.357 12 I CB -0.355 37.573 38.000 -0.119 0.000 1.051 12 I HN 0.335 nan 8.210 nan 0.000 0.409 13 I N 0.517 120.993 120.570 -0.157 0.000 2.163 13 I HA -0.246 3.923 4.170 -0.002 0.000 0.243 13 I C 2.710 178.755 176.117 -0.120 0.000 1.085 13 I CA 1.700 62.885 61.300 -0.191 0.000 1.347 13 I CB -1.040 36.815 38.000 -0.242 0.000 1.044 13 I HN 0.286 nan 8.210 nan 0.000 0.408 14 G N 0.656 109.400 108.800 -0.093 0.000 2.513 14 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.219 14 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.219 14 G C 1.829 176.703 174.900 -0.043 0.000 1.160 14 G CA 0.918 45.978 45.100 -0.067 0.000 0.767 14 G HN 0.309 nan 8.290 nan 0.000 0.571 15 R N -0.429 120.048 120.500 -0.039 0.000 2.092 15 R HA 0.142 4.481 4.340 -0.002 0.000 0.231 15 R C 2.712 179.015 176.300 0.004 0.000 1.119 15 R CA 0.738 56.829 56.100 -0.015 0.000 0.970 15 R CB -0.396 29.894 30.300 -0.017 0.000 0.864 15 R HN 0.340 nan 8.270 nan 0.000 0.440 16 L N 0.496 121.713 121.223 -0.009 0.000 2.079 16 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 16 L C 2.054 179.001 176.870 0.129 0.000 1.081 16 L CA 1.203 56.069 54.840 0.043 0.000 0.752 16 L CB -0.217 41.843 42.059 0.002 0.000 0.896 16 L HN 0.234 nan 8.230 nan 0.000 0.433 17 L N -1.243 120.007 121.223 0.045 0.000 2.509 17 L HA -0.046 4.294 4.340 -0.002 0.000 0.222 17 L C 2.210 179.089 176.870 0.015 0.000 1.123 17 L CA 0.203 55.056 54.840 0.021 0.000 0.856 17 L CB -0.270 41.747 42.059 -0.070 0.000 0.985 17 L HN 0.248 nan 8.230 nan 0.000 0.456 18 E N 0.578 120.793 120.200 0.025 0.000 2.171 18 E HA -0.208 4.141 4.350 -0.002 0.000 0.197 18 E C 1.908 178.550 176.600 0.070 0.000 0.997 18 E CA 1.575 57.995 56.400 0.034 0.000 0.810 18 E CB 0.146 29.866 29.700 0.034 0.000 0.738 18 E HN 0.465 nan 8.360 nan 0.000 0.467 19 V N -1.146 118.832 119.914 0.107 0.000 3.573 19 V HA 0.014 4.134 4.120 -0.002 0.000 0.270 19 V C 0.527 176.735 176.094 0.190 0.000 1.221 19 V CA 0.162 62.569 62.300 0.180 0.000 1.163 19 V CB -0.465 31.524 31.823 0.277 0.000 0.847 19 V HN 0.072 nan 8.190 nan 0.000 0.468 20 Q N 1.433 121.292 119.800 0.098 0.000 2.263 20 Q HA 0.389 4.728 4.340 -0.002 0.000 0.289 20 Q C 1.415 177.486 176.000 0.118 0.000 1.061 20 Q CA 1.024 56.886 55.803 0.098 0.000 0.927 20 Q CB 0.549 29.317 28.738 0.051 0.000 1.154 20 Q HN 0.793 nan 8.270 nan 0.000 0.378 21 G N 2.145 111.032 108.800 0.144 0.000 2.199 21 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.254 21 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.254 21 G C 0.290 175.261 174.900 0.118 0.000 0.982 21 G CA 0.135 45.303 45.100 0.114 0.000 0.632 21 G HN 0.546 nan 8.290 nan 0.000 0.529 22 S N -0.183 115.619 115.700 0.170 0.000 2.632 22 S HA 0.537 5.006 4.470 -0.002 0.000 0.267 22 S C 0.774 175.414 174.600 0.067 0.000 1.276 22 S CA 0.085 58.368 58.200 0.138 0.000 0.998 22 S CB 1.347 64.665 63.200 0.195 0.000 0.953 22 S HN 0.925 nan 8.310 nan 0.000 0.547 23 R N 2.163 122.663 120.500 0.000 0.000 2.502 23 R HA 0.101 4.440 4.340 -0.002 0.000 0.292 23 R C -2.791 173.332 176.300 -0.296 0.000 0.998 23 R CA -1.104 54.943 56.100 -0.088 0.000 1.056 23 R CB -1.069 29.198 30.300 -0.054 0.000 0.939 23 R HN 0.447 nan 8.270 nan 0.000 0.411 24 P HA 0.191 nan 4.420 nan 0.000 0.266 24 P C 0.820 177.737 177.300 -0.638 0.000 1.195 24 P CA 1.280 63.732 63.100 -1.079 0.000 0.768 24 P CB 0.808 32.179 31.700 -0.549 0.000 0.838 25 G N 1.555 109.967 108.800 -0.647 0.000 2.259 25 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.217 25 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.217 25 G C 0.278 175.221 174.900 0.072 0.000 1.001 25 G CA -0.243 44.805 45.100 -0.086 0.000 0.627 25 G HN 0.663 nan 8.290 nan 0.000 0.501 26 K N 1.409 121.846 120.400 0.061 0.000 2.451 26 K HA 0.221 4.540 4.320 -0.002 0.000 0.280 26 K C -0.030 176.750 176.600 0.300 0.000 1.020 26 K CA -0.284 56.114 56.287 0.184 0.000 1.008 26 K CB 0.078 32.687 32.500 0.182 0.000 0.917 26 K HN 0.237 nan 8.250 nan 0.000 0.478 27 N N 1.924 120.728 118.700 0.174 0.000 2.513 27 N HA 0.153 4.892 4.740 -0.002 0.000 0.274 27 N C -1.075 174.496 175.510 0.102 0.000 1.189 27 N CA -0.347 52.780 53.050 0.129 0.000 0.975 27 N CB 1.463 39.993 38.487 0.073 0.000 1.157 27 N HN 0.191 nan 8.380 nan 0.000 0.465 28 V N 1.928 121.870 119.914 0.047 0.000 2.334 28 V HA 0.201 4.320 4.120 -0.002 0.000 0.281 28 V C -0.044 176.071 176.094 0.035 0.000 1.016 28 V CA -0.663 61.653 62.300 0.027 0.000 0.832 28 V CB 1.168 32.982 31.823 -0.016 0.000 0.999 28 V HN 0.531 nan 8.190 nan 0.000 0.439 29 Q N 4.898 124.728 119.800 0.050 0.000 2.465 29 Q HA 0.539 4.878 4.340 -0.002 0.000 0.237 29 Q C -0.776 175.289 176.000 0.109 0.000 1.051 29 Q CA -0.049 55.806 55.803 0.087 0.000 0.874 29 Q CB 0.770 29.517 28.738 0.015 0.000 1.207 29 Q HN 0.729 nan 8.270 nan 0.000 0.508 30 L N 1.426 122.740 121.223 0.151 0.000 2.475 30 L HA 0.440 4.779 4.340 -0.002 0.000 0.253 30 L C 0.929 177.902 176.870 0.170 0.000 1.198 30 L CA -0.680 54.218 54.840 0.098 0.000 0.814 30 L CB 0.540 42.616 42.059 0.029 0.000 1.134 30 L HN 0.610 nan 8.230 nan 0.000 0.478 31 T N -3.334 111.273 114.554 0.089 0.000 2.868 31 T HA 0.054 4.404 4.350 -0.002 0.000 0.292 31 T C 0.849 175.590 174.700 0.069 0.000 1.028 31 T CA -0.472 61.694 62.100 0.109 0.000 1.059 31 T CB 1.253 70.147 68.868 0.042 0.000 0.991 31 T HN 0.780 nan 8.240 nan 0.000 0.531 32 E N 1.115 121.380 120.200 0.107 0.000 2.077 32 E HA -0.234 4.115 4.350 -0.002 0.000 0.193 32 E C 1.620 178.167 176.600 -0.088 0.000 0.989 32 E CA 1.316 57.706 56.400 -0.016 0.000 0.800 32 E CB -0.136 29.618 29.700 0.090 0.000 0.746 32 E HN 0.661 nan 8.360 nan 0.000 0.452 33 N N 0.871 119.542 118.700 -0.047 0.000 2.166 33 N HA -0.155 4.584 4.740 -0.002 0.000 0.186 33 N C 1.539 176.993 175.510 -0.093 0.000 1.019 33 N CA 1.218 54.227 53.050 -0.068 0.000 0.856 33 N CB -0.197 38.263 38.487 -0.045 0.000 0.993 33 N HN 0.344 nan 8.380 nan 0.000 0.426 34 E N 0.370 120.520 120.200 -0.083 0.000 2.077 34 E HA -0.057 4.292 4.350 -0.002 0.000 0.193 34 E C 1.960 178.476 176.600 -0.139 0.000 0.989 34 E CA 0.687 57.029 56.400 -0.097 0.000 0.800 34 E CB -0.043 29.615 29.700 -0.070 0.000 0.746 34 E HN 0.356 nan 8.360 nan 0.000 0.452 35 I N 0.599 121.064 120.570 -0.176 0.000 2.252 35 I HA -0.249 3.921 4.170 -0.002 0.000 0.245 35 I C 2.699 178.629 176.117 -0.312 0.000 1.102 35 I CA 0.912 62.069 61.300 -0.238 0.000 1.385 35 I CB -0.262 37.555 38.000 -0.306 0.000 1.064 35 I HN 0.030 nan 8.210 nan 0.000 0.414 36 R N 1.382 121.713 120.500 -0.280 0.000 2.096 36 R HA -0.174 4.165 4.340 -0.002 0.000 0.240 36 R C 2.360 178.524 176.300 -0.227 0.000 1.139 36 R CA 1.979 57.917 56.100 -0.269 0.000 0.952 36 R CB -0.720 29.466 30.300 -0.189 0.000 0.854 36 R HN 0.398 nan 8.270 nan 0.000 0.436 37 G N 0.996 109.690 108.800 -0.177 0.000 2.469 37 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.219 37 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.219 37 G C 1.462 176.260 174.900 -0.170 0.000 1.150 37 G CA 1.132 46.140 45.100 -0.153 0.000 0.763 37 G HN 0.285 nan 8.290 nan 0.000 0.561 38 L N -0.016 121.097 121.223 -0.185 0.000 2.012 38 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 38 L C 3.090 179.844 176.870 -0.194 0.000 1.073 38 L CA 1.030 55.763 54.840 -0.179 0.000 0.748 38 L CB -0.756 41.211 42.059 -0.153 0.000 0.891 38 L HN 0.250 nan 8.230 nan 0.000 0.431 39 C N -0.176 118.963 119.300 -0.268 0.000 2.429 39 C HA -0.133 4.326 4.460 -0.002 0.000 0.277 39 C C 2.792 177.666 174.990 -0.194 0.000 1.262 39 C CA 0.522 59.371 59.018 -0.281 0.000 1.733 39 C CB -0.790 26.659 27.740 -0.485 0.000 2.010 39 C HN 0.426 nan 8.230 nan 0.000 0.483 40 L N 0.600 121.709 121.223 -0.189 0.000 2.044 40 L HA -0.110 4.229 4.340 -0.002 0.000 0.205 40 L C 2.633 179.418 176.870 -0.140 0.000 1.075 40 L CA 1.387 56.140 54.840 -0.145 0.000 0.747 40 L CB -0.641 41.340 42.059 -0.131 0.000 0.903 40 L HN 0.210 nan 8.230 nan 0.000 0.435 41 K N 0.667 120.971 120.400 -0.160 0.000 2.057 41 K HA -0.132 4.187 4.320 -0.002 0.000 0.206 41 K C 2.294 178.747 176.600 -0.244 0.000 1.050 41 K CA 1.807 57.991 56.287 -0.172 0.000 0.935 41 K CB -0.346 32.057 32.500 -0.163 0.000 0.715 41 K HN 0.314 nan 8.250 nan 0.000 0.439 42 S N 0.346 115.866 115.700 -0.300 0.000 2.368 42 S HA -0.203 4.266 4.470 -0.002 0.000 0.225 42 S C 2.195 176.345 174.600 -0.749 0.000 1.030 42 S CA 1.115 58.972 58.200 -0.573 0.000 0.999 42 S CB -0.492 62.450 63.200 -0.431 0.000 0.844 42 S HN 0.406 nan 8.310 nan 0.000 0.459 43 R N 1.284 121.629 120.500 -0.257 0.000 2.083 43 R HA -0.134 4.205 4.340 -0.002 0.000 0.237 43 R C 2.413 178.689 176.300 -0.040 0.000 1.137 43 R CA 1.844 57.944 56.100 -0.001 0.000 0.951 43 R CB -0.412 29.904 30.300 0.025 0.000 0.851 43 R HN 0.622 nan 8.270 nan 0.000 0.434 44 E N 0.202 120.341 120.200 -0.102 0.000 2.058 44 E HA -0.224 4.125 4.350 -0.002 0.000 0.194 44 E C 2.097 178.652 176.600 -0.076 0.000 0.997 44 E CA 1.817 58.175 56.400 -0.070 0.000 0.801 44 E CB -0.163 29.485 29.700 -0.088 0.000 0.746 44 E HN 0.423 nan 8.360 nan 0.000 0.450 45 I N 0.428 120.889 120.570 -0.181 0.000 2.163 45 I HA -0.282 3.887 4.170 -0.002 0.000 0.243 45 I C 2.152 178.241 176.117 -0.047 0.000 1.085 45 I CA 1.034 62.233 61.300 -0.169 0.000 1.347 45 I CB -0.385 37.442 38.000 -0.289 0.000 1.044 45 I HN 0.045 nan 8.210 nan 0.000 0.408 46 F N 0.988 120.975 119.950 0.061 0.000 2.095 46 F HA -0.219 4.307 4.527 -0.002 0.000 0.298 46 F C 2.379 178.224 175.800 0.074 0.000 1.104 46 F CA 1.331 59.382 58.000 0.084 0.000 1.232 46 F CB -1.279 37.774 39.000 0.089 0.000 0.987 46 F HN -0.029 nan 8.300 nan 0.000 0.475 47 L N -0.171 121.187 121.223 0.224 0.000 2.191 47 L HA -0.200 4.139 4.340 -0.002 0.000 0.212 47 L C 2.415 179.349 176.870 0.106 0.000 1.103 47 L CA 1.591 56.515 54.840 0.140 0.000 0.769 47 L CB -0.835 41.281 42.059 0.095 0.000 0.908 47 L HN 0.287 nan 8.230 nan 0.000 0.438 48 S N -1.890 113.864 115.700 0.090 0.000 2.562 48 S HA 0.014 4.483 4.470 -0.002 0.000 0.221 48 S C 0.785 175.444 174.600 0.099 0.000 0.975 48 S CA -0.110 58.133 58.200 0.073 0.000 0.918 48 S CB 0.037 63.263 63.200 0.045 0.000 0.772 48 S HN 0.425 nan 8.310 nan 0.000 0.531 49 Q N 1.310 121.195 119.800 0.141 0.000 2.297 49 Q HA 0.533 4.872 4.340 -0.002 0.000 0.268 49 Q C -2.856 173.229 176.000 0.142 0.000 1.045 49 Q CA -2.725 53.176 55.803 0.163 0.000 0.861 49 Q CB 1.108 29.994 28.738 0.248 0.000 1.344 49 Q HN 0.174 nan 8.270 nan 0.000 0.452 50 P HA 0.028 nan 4.420 nan 0.000 0.269 50 P C 0.085 177.438 177.300 0.087 0.000 1.215 50 P CA 0.137 63.288 63.100 0.085 0.000 0.780 50 P CB 0.655 32.391 31.700 0.059 0.000 0.898 51 I N 1.152 121.764 120.570 0.070 0.000 2.546 51 I HA -0.058 4.111 4.170 -0.002 0.000 0.255 51 I C 0.434 176.573 176.117 0.037 0.000 1.163 51 I CA 0.725 62.059 61.300 0.057 0.000 1.457 51 I CB 0.164 38.196 38.000 0.054 0.000 1.092 51 I HN 0.127 nan 8.210 nan 0.000 0.434 52 L N 2.389 123.634 121.223 0.036 0.000 2.301 52 L HA 0.434 4.774 4.340 -0.002 0.000 0.278 52 L C -0.693 176.175 176.870 -0.002 0.000 1.022 52 L CA -0.388 54.464 54.840 0.020 0.000 0.854 52 L CB 0.809 42.901 42.059 0.054 0.000 1.226 52 L HN -0.062 nan 8.230 nan 0.000 0.429 53 L N 3.979 125.176 121.223 -0.043 0.000 2.439 53 L HA 0.305 4.644 4.340 -0.002 0.000 0.269 53 L C 0.253 177.052 176.870 -0.118 0.000 1.179 53 L CA 0.032 54.815 54.840 -0.094 0.000 0.828 53 L CB 0.495 42.444 42.059 -0.184 0.000 1.106 53 L HN 0.569 nan 8.230 nan 0.000 0.467 54 E N 4.234 124.361 120.200 -0.122 0.000 2.141 54 E HA 0.495 4.844 4.350 -0.002 0.000 0.259 54 E C -1.130 175.372 176.600 -0.162 0.000 0.883 54 E CA -0.300 56.037 56.400 -0.104 0.000 0.744 54 E CB 1.527 31.200 29.700 -0.045 0.000 1.150 54 E HN 0.399 nan 8.360 nan 0.000 0.420 55 L N 2.146 123.257 121.223 -0.188 0.000 2.333 55 L HA 0.519 4.858 4.340 -0.002 0.000 0.269 55 L C -0.203 176.592 176.870 -0.124 0.000 1.010 55 L CA -1.041 53.658 54.840 -0.235 0.000 0.818 55 L CB 1.769 43.623 42.059 -0.342 0.000 1.306 55 L HN 0.375 nan 8.230 nan 0.000 0.430 56 E N 0.782 120.928 120.200 -0.089 0.000 2.212 56 E HA 0.590 4.939 4.350 -0.002 0.000 0.268 56 E C -0.511 176.060 176.600 -0.048 0.000 0.902 56 E CA -0.519 55.850 56.400 -0.051 0.000 0.779 56 E CB 1.988 31.674 29.700 -0.025 0.000 1.172 56 E HN 0.629 nan 8.360 nan 0.000 0.409 57 A N 3.648 126.438 122.820 -0.050 0.000 2.448 57 A HA 0.355 4.674 4.320 -0.002 0.000 0.239 57 A C -1.990 175.568 177.584 -0.042 0.000 1.080 57 A CA -0.903 51.100 52.037 -0.056 0.000 0.779 57 A CB -0.438 18.527 19.000 -0.059 0.000 1.026 57 A HN 0.446 nan 8.150 nan 0.000 0.499 58 P HA 0.488 nan 4.420 nan 0.000 0.275 58 P C -1.097 176.146 177.300 -0.094 0.000 1.228 58 P CA -0.077 62.976 63.100 -0.078 0.000 0.786 58 P CB 1.065 32.719 31.700 -0.077 0.000 0.927 59 L N 1.659 122.801 121.223 -0.136 0.000 2.556 59 L HA 0.482 4.821 4.340 -0.002 0.000 0.257 59 L C -1.161 175.560 176.870 -0.247 0.000 0.955 59 L CA -0.518 54.221 54.840 -0.169 0.000 0.850 59 L CB 2.281 44.265 42.059 -0.125 0.000 1.398 59 L HN 0.254 nan 8.230 nan 0.000 0.412 60 K N 4.846 125.032 120.400 -0.356 0.000 2.345 60 K HA 0.689 5.008 4.320 -0.002 0.000 0.255 60 K C -1.385 175.017 176.600 -0.331 0.000 0.934 60 K CA -0.532 55.517 56.287 -0.397 0.000 0.801 60 K CB 2.109 34.236 32.500 -0.620 0.000 1.137 60 K HN 0.483 nan 8.250 nan 0.000 0.424 61 I N 2.755 123.165 120.570 -0.267 0.000 2.406 61 I HA 0.350 4.519 4.170 -0.002 0.000 0.290 61 I C -0.544 175.417 176.117 -0.261 0.000 0.999 61 I CA -0.899 60.255 61.300 -0.243 0.000 1.124 61 I CB 1.581 39.479 38.000 -0.170 0.000 1.289 61 I HN 0.550 nan 8.210 nan 0.000 0.441 62 C N 4.169 123.239 119.300 -0.384 0.000 2.507 62 C HA 0.788 5.247 4.460 -0.002 0.000 0.319 62 C C 1.043 175.905 174.990 -0.214 0.000 1.208 62 C CA -0.440 58.359 59.018 -0.365 0.000 1.619 62 C CB 1.118 28.431 27.740 -0.712 0.000 2.230 62 C HN 0.984 nan 8.230 nan 0.000 0.492 63 G N 0.888 109.593 108.800 -0.159 0.000 2.773 63 G HA2 0.428 4.387 3.960 -0.002 0.000 0.186 63 G HA3 0.428 4.387 3.960 -0.002 0.000 0.186 63 G C -0.800 173.939 174.900 -0.269 0.000 1.411 63 G CA -0.197 44.803 45.100 -0.166 0.000 1.054 63 G HN 0.729 nan 8.290 nan 0.000 0.579 64 D N -0.131 119.957 120.400 -0.520 0.000 2.443 64 D HA 0.181 4.820 4.640 -0.002 0.000 0.239 64 D C 1.053 176.980 176.300 -0.622 0.000 1.136 64 D CA -0.091 53.496 54.000 -0.688 0.000 0.879 64 D CB 1.378 41.598 40.800 -0.967 0.000 1.195 64 D HN 0.022 nan 8.370 nan 0.000 0.443 65 I N 0.531 120.839 120.570 -0.437 0.000 3.812 65 I HA -0.037 4.132 4.170 -0.002 0.000 0.292 65 I C 0.411 176.485 176.117 -0.071 0.000 1.206 65 I CA 0.254 61.441 61.300 -0.189 0.000 1.370 65 I CB -0.688 37.300 38.000 -0.020 0.000 1.328 65 I HN 0.461 nan 8.210 nan 0.000 0.453 66 H N 1.956 120.965 119.070 -0.101 0.000 2.592 66 H HA -0.164 4.391 4.556 -0.002 0.000 0.323 66 H C 1.551 176.922 175.328 0.072 0.000 1.117 66 H CA 0.859 56.894 56.048 -0.021 0.000 1.120 66 H CB -1.630 28.186 29.762 0.091 0.000 1.561 66 H HN 0.639 nan 8.280 nan 0.000 0.409 67 G N 0.796 109.686 108.800 0.150 0.000 2.180 67 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.263 67 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.263 67 G C 0.444 175.480 174.900 0.226 0.000 0.989 67 G CA 0.668 45.878 45.100 0.183 0.000 0.692 67 G HN 0.615 nan 8.290 nan 0.000 0.526 68 Q N -0.413 119.518 119.800 0.217 0.000 2.844 68 Q HA 0.361 4.700 4.340 -0.002 0.000 0.235 68 Q C 1.070 177.216 176.000 0.244 0.000 1.336 68 Q CA -0.745 55.197 55.803 0.233 0.000 1.026 68 Q CB 0.084 28.944 28.738 0.203 0.000 1.513 68 Q HN 0.539 nan 8.270 nan 0.000 0.577 69 Y N 1.086 121.478 120.300 0.153 0.000 2.181 69 Y HA -0.282 4.267 4.550 -0.001 0.000 0.288 69 Y C 0.833 176.734 175.900 0.001 0.000 1.146 69 Y CA 1.695 59.831 58.100 0.060 0.000 1.164 69 Y CB 0.133 38.606 38.460 0.021 0.000 0.982 69 Y HN 0.498 nan 8.280 nan 0.000 0.515 70 Y N 0.118 120.418 120.300 0.001 0.000 2.439 70 Y HA -0.144 4.405 4.550 -0.002 0.000 0.292 70 Y C 2.213 178.075 175.900 -0.064 0.000 1.130 70 Y CA 1.321 59.368 58.100 -0.088 0.000 1.254 70 Y CB -0.317 38.160 38.460 0.027 0.000 1.000 70 Y HN 0.146 nan 8.280 nan 0.000 0.554 71 D N -0.297 120.172 120.400 0.116 0.000 2.149 71 D HA -0.130 4.509 4.640 -0.002 0.000 0.201 71 D C 2.158 178.433 176.300 -0.042 0.000 0.972 71 D CA 0.741 54.779 54.000 0.063 0.000 0.835 71 D CB -0.277 40.583 40.800 0.100 0.000 0.966 71 D HN 0.269 nan 8.370 nan 0.000 0.476 72 L N 0.916 122.080 121.223 -0.099 0.000 2.017 72 L HA -0.105 4.234 4.340 -0.002 0.000 0.208 72 L C 2.204 178.888 176.870 -0.310 0.000 1.073 72 L CA 1.335 56.046 54.840 -0.215 0.000 0.745 72 L CB -0.618 41.361 42.059 -0.134 0.000 0.894 72 L HN -0.019 nan 8.230 nan 0.000 0.432 73 L N -0.810 120.236 121.223 -0.296 0.000 2.042 73 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 73 L C 2.835 179.606 176.870 -0.165 0.000 1.076 73 L CA 1.093 55.826 54.840 -0.179 0.000 0.749 73 L CB -0.708 41.177 42.059 -0.290 0.000 0.893 73 L HN 0.275 nan 8.230 nan 0.000 0.432 74 R N 0.174 120.572 120.500 -0.170 0.000 2.081 74 R HA -0.104 4.235 4.340 -0.002 0.000 0.235 74 R C 2.245 178.361 176.300 -0.307 0.000 1.131 74 R CA 1.208 57.148 56.100 -0.267 0.000 0.960 74 R CB -0.945 29.345 30.300 -0.017 0.000 0.856 74 R HN 0.385 nan 8.270 nan 0.000 0.436 75 L N -0.223 120.889 121.223 -0.184 0.000 2.013 75 L HA -0.220 4.119 4.340 -0.002 0.000 0.212 75 L C 2.400 179.134 176.870 -0.227 0.000 1.073 75 L CA 1.501 56.238 54.840 -0.171 0.000 0.753 75 L CB -0.536 41.362 42.059 -0.268 0.000 0.890 75 L HN 0.036 nan 8.230 nan 0.000 0.432 76 F N 0.282 119.995 119.950 -0.394 0.000 2.186 76 F HA -0.167 4.359 4.527 -0.002 0.000 0.299 76 F C 2.524 177.844 175.800 -0.800 0.000 1.090 76 F CA 1.034 58.568 58.000 -0.776 0.000 1.307 76 F CB -0.698 37.401 39.000 -1.501 0.000 1.019 76 F HN 0.115 nan 8.300 nan 0.000 0.489 77 E N -1.010 118.923 120.200 -0.445 0.000 2.058 77 E HA -0.234 4.115 4.350 -0.002 0.000 0.194 77 E C 1.959 178.464 176.600 -0.158 0.000 0.997 77 E CA 1.855 58.132 56.400 -0.207 0.000 0.801 77 E CB -0.341 29.160 29.700 -0.332 0.000 0.746 77 E HN 0.456 nan 8.360 nan 0.000 0.450 78 Y N -0.777 119.551 120.300 0.047 0.000 2.397 78 Y HA 0.156 4.705 4.550 -0.001 0.000 0.292 78 Y C 2.417 178.349 175.900 0.053 0.000 1.115 78 Y CA 0.705 58.836 58.100 0.052 0.000 1.208 78 Y CB -0.635 37.848 38.460 0.038 0.000 1.046 78 Y HN 0.029 nan 8.280 nan 0.000 0.552 79 G N -0.454 108.455 108.800 0.181 0.000 2.572 79 G HA2 0.337 4.296 3.960 -0.002 0.000 0.216 79 G HA3 0.337 4.296 3.960 -0.002 0.000 0.216 79 G C 0.588 175.595 174.900 0.179 0.000 1.133 79 G CA 0.444 45.650 45.100 0.176 0.000 0.791 79 G HN 0.627 nan 8.290 nan 0.000 0.538 80 G N -0.875 108.031 108.800 0.176 0.000 3.338 80 G HA2 -0.064 3.895 3.960 -0.002 0.000 0.686 80 G HA3 -0.064 3.895 3.960 -0.002 0.000 0.686 80 G C -0.384 174.645 174.900 0.214 0.000 1.053 80 G CA -0.906 44.300 45.100 0.177 0.000 0.852 80 G HN 0.232 nan 8.290 nan 0.000 0.545 81 F N 3.004 122.999 119.950 0.075 0.000 2.563 81 F HA 0.368 4.894 4.527 -0.002 0.000 0.363 81 F C -1.006 174.631 175.800 -0.272 0.000 1.123 81 F CA -0.831 57.067 58.000 -0.170 0.000 1.307 81 F CB 0.673 39.559 39.000 -0.189 0.000 1.115 81 F HN 0.294 nan 8.300 nan 0.000 0.592 82 P HA -0.023 nan 4.420 nan 0.000 0.265 82 P C -2.154 174.807 177.300 -0.566 0.000 1.187 82 P CA -0.627 62.160 63.100 -0.522 0.000 0.766 82 P CB 0.174 31.317 31.700 -0.928 0.000 0.820 83 P HA 0.079 nan 4.420 nan 0.000 0.269 83 P C 0.640 177.786 177.300 -0.257 0.000 1.478 83 P CA 0.115 62.805 63.100 -0.682 0.000 1.045 83 P CB 0.032 31.142 31.700 -0.983 0.000 1.512 84 E N -0.422 119.696 120.200 -0.138 0.000 2.268 84 E HA 0.008 4.357 4.350 -0.002 0.000 0.195 84 E C 0.074 176.649 176.600 -0.042 0.000 0.995 84 E CA 0.468 56.834 56.400 -0.056 0.000 0.836 84 E CB -0.175 29.522 29.700 -0.005 0.000 0.763 84 E HN 0.013 nan 8.360 nan 0.000 0.491 85 S N 0.609 116.295 115.700 -0.023 0.000 2.542 85 S HA 0.353 4.822 4.470 -0.002 0.000 0.293 85 S C -0.790 173.751 174.600 -0.098 0.000 1.089 85 S CA -1.052 57.078 58.200 -0.116 0.000 0.961 85 S CB 1.439 64.492 63.200 -0.246 0.000 1.062 85 S HN 0.129 nan 8.310 nan 0.000 0.483 86 N N 1.203 119.813 118.700 -0.150 0.000 2.529 86 N HA 0.401 5.140 4.740 -0.002 0.000 0.278 86 N C -1.413 173.973 175.510 -0.207 0.000 1.146 86 N CA 0.119 53.152 53.050 -0.029 0.000 0.980 86 N CB 0.365 38.865 38.487 0.022 0.000 1.124 86 N HN 0.529 nan 8.380 nan 0.000 0.458 87 Y N 0.432 120.781 120.300 0.081 0.000 2.462 87 Y HA 0.487 5.037 4.550 -0.001 0.000 0.346 87 Y C -0.341 175.518 175.900 -0.068 0.000 0.976 87 Y CA -1.067 56.997 58.100 -0.059 0.000 1.044 87 Y CB 1.890 40.346 38.460 -0.008 0.000 1.230 87 Y HN 0.307 nan 8.280 nan 0.000 0.455 88 L N 4.017 125.242 121.223 0.004 0.000 2.376 88 L HA 0.658 4.997 4.340 -0.002 0.000 0.275 88 L C -1.996 174.830 176.870 -0.073 0.000 0.987 88 L CA -0.530 54.336 54.840 0.042 0.000 0.828 88 L CB 0.419 42.478 42.059 -0.001 0.000 1.249 88 L HN 0.390 nan 8.230 nan 0.000 0.409 89 F N 4.710 124.658 119.950 -0.003 0.000 2.425 89 F HA 0.465 4.992 4.527 -0.001 0.000 0.331 89 F C 0.817 176.646 175.800 0.049 0.000 1.085 89 F CA -0.534 57.499 58.000 0.054 0.000 1.028 89 F CB 1.605 40.713 39.000 0.179 0.000 1.177 89 F HN 0.352 nan 8.300 nan 0.000 0.487 90 L N 2.107 123.413 121.223 0.140 0.000 2.728 90 L HA 0.444 4.783 4.340 -0.002 0.000 0.238 90 L C 0.730 177.567 176.870 -0.054 0.000 1.143 90 L CA 0.110 54.967 54.840 0.028 0.000 0.937 90 L CB -0.564 41.490 42.059 -0.009 0.000 1.225 90 L HN 0.918 nan 8.230 nan 0.000 0.507 91 G N -0.303 108.293 108.800 -0.341 0.000 2.483 91 G HA2 -0.128 3.831 3.960 -0.002 0.000 0.521 91 G HA3 -0.128 3.831 3.960 -0.002 0.000 0.521 91 G C -0.752 173.365 174.900 -1.305 0.000 1.278 91 G CA -0.637 43.834 45.100 -1.050 0.000 0.965 91 G HN 0.137 nan 8.290 nan 0.000 0.504 92 D N -1.571 118.038 120.400 -1.319 0.000 2.746 92 D HA -0.149 4.490 4.640 -0.002 0.000 0.241 92 D C 0.768 176.445 176.300 -1.038 0.000 1.140 92 D CA 1.616 54.977 54.000 -1.065 0.000 0.707 92 D CB -1.230 39.010 40.800 -0.933 0.000 1.034 92 D HN 0.654 nan 8.370 nan 0.000 0.423 93 Y N -1.335 118.660 120.300 -0.507 0.000 2.420 93 Y HA 0.105 4.653 4.550 -0.002 0.000 0.292 93 Y C 1.772 177.480 175.900 -0.320 0.000 1.119 93 Y CA 0.623 58.494 58.100 -0.383 0.000 1.229 93 Y CB 0.041 38.297 38.460 -0.340 0.000 1.026 93 Y HN 0.252 nan 8.280 nan 0.000 0.554 94 V N -3.438 116.322 119.914 -0.257 0.000 3.166 94 V HA 0.650 4.769 4.120 -0.002 0.000 0.317 94 V C -0.738 175.419 176.094 0.105 0.000 1.136 94 V CA -1.332 60.866 62.300 -0.169 0.000 1.035 94 V CB 1.882 33.319 31.823 -0.644 0.000 1.110 94 V HN 0.144 nan 8.190 nan 0.000 0.450 95 D N 0.206 120.756 120.400 0.250 0.000 10.746 95 D HA -0.093 4.546 4.640 -0.002 0.000 0.347 95 D C 0.875 177.319 176.300 0.240 0.000 3.135 95 D CA 0.739 54.943 54.000 0.341 0.000 2.657 95 D CB -0.162 40.909 40.800 0.451 0.000 1.219 95 D HN 1.038 nan 8.370 nan 0.000 0.943 96 R N -1.602 119.004 120.500 0.178 0.000 1.384 96 R HA -0.219 4.120 4.340 -0.002 0.000 0.053 96 R C 1.172 177.533 176.300 0.101 0.000 0.951 96 R CA 2.253 58.394 56.100 0.069 0.000 1.970 96 R CB -1.991 28.235 30.300 -0.124 0.000 0.294 96 R HN 0.691 nan 8.270 nan 0.000 0.723 97 G N 0.751 109.649 108.800 0.163 0.000 2.667 97 G HA2 0.231 4.191 3.960 -0.002 0.000 0.250 97 G HA3 0.231 4.191 3.960 -0.002 0.000 0.250 97 G C 0.644 175.644 174.900 0.166 0.000 1.212 97 G CA 0.039 45.242 45.100 0.171 0.000 0.874 97 G HN 0.268 nan 8.290 nan 0.000 0.561 98 K N -0.801 119.694 120.400 0.158 0.000 2.367 98 K HA 0.067 4.386 4.320 -0.002 0.000 0.194 98 K C 0.942 177.638 176.600 0.159 0.000 1.027 98 K CA 0.415 56.788 56.287 0.143 0.000 1.075 98 K CB 0.490 33.061 32.500 0.118 0.000 0.845 98 K HN 0.440 nan 8.250 nan 0.000 0.529 99 Q N -0.076 119.836 119.800 0.186 0.000 2.318 99 Q HA 0.205 4.544 4.340 -0.002 0.000 0.371 99 Q C 0.232 176.321 176.000 0.148 0.000 0.896 99 Q CA -0.206 55.696 55.803 0.166 0.000 1.134 99 Q CB 1.295 30.157 28.738 0.207 0.000 1.329 99 Q HN 0.038 nan 8.270 nan 0.000 0.413 100 S N 0.353 116.167 115.700 0.190 0.000 2.387 100 S HA -0.168 4.301 4.470 -0.002 0.000 0.230 100 S C 1.700 176.394 174.600 0.157 0.000 1.035 100 S CA 1.225 59.533 58.200 0.180 0.000 1.014 100 S CB 0.046 63.434 63.200 0.314 0.000 0.836 100 S HN 0.467 nan 8.310 nan 0.000 0.466 101 L N 0.820 122.164 121.223 0.202 0.000 2.017 101 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 101 L C 2.552 179.430 176.870 0.013 0.000 1.073 101 L CA 1.298 56.233 54.840 0.159 0.000 0.745 101 L CB -0.503 41.670 42.059 0.190 0.000 0.894 101 L HN 0.200 nan 8.230 nan 0.000 0.432 102 E N -0.521 119.587 120.200 -0.154 0.000 2.077 102 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 102 E C 2.114 178.470 176.600 -0.406 0.000 0.989 102 E CA 1.787 57.872 56.400 -0.525 0.000 0.800 102 E CB -0.331 28.629 29.700 -1.234 0.000 0.746 102 E HN 0.361 nan 8.360 nan 0.000 0.452 103 T N 0.845 115.320 114.554 -0.132 0.000 2.622 103 T HA -0.176 4.173 4.350 -0.002 0.000 0.266 103 T C 1.861 176.582 174.700 0.035 0.000 1.047 103 T CA 1.294 63.469 62.100 0.125 0.000 1.159 103 T CB -0.348 68.607 68.868 0.145 0.000 0.863 103 T HN 0.069 nan 8.240 nan 0.000 0.422 104 I N 0.673 121.251 120.570 0.012 0.000 2.394 104 I HA -0.082 4.087 4.170 -0.002 0.000 0.251 104 I C 2.344 178.507 176.117 0.077 0.000 1.136 104 I CA 0.654 61.968 61.300 0.023 0.000 1.425 104 I CB -0.544 37.504 38.000 0.081 0.000 1.079 104 I HN 0.309 nan 8.210 nan 0.000 0.425 105 C N -0.333 119.013 119.300 0.076 0.000 2.446 105 C HA -0.093 4.366 4.460 -0.002 0.000 0.277 105 C C 2.660 177.606 174.990 -0.074 0.000 1.275 105 C CA 0.731 59.768 59.018 0.030 0.000 1.727 105 C CB -1.232 26.511 27.740 0.005 0.000 2.010 105 C HN 0.594 nan 8.230 nan 0.000 0.486 106 L N 0.672 121.852 121.223 -0.072 0.000 2.046 106 L HA -0.101 4.238 4.340 -0.002 0.000 0.208 106 L C 2.318 179.063 176.870 -0.208 0.000 1.077 106 L CA 1.824 56.574 54.840 -0.151 0.000 0.747 106 L CB -0.691 41.425 42.059 0.095 0.000 0.896 106 L HN 0.307 nan 8.230 nan 0.000 0.432 107 L N -1.386 119.807 121.223 -0.051 0.000 2.046 107 L HA -0.251 4.088 4.340 -0.002 0.000 0.208 107 L C 2.487 179.358 176.870 0.003 0.000 1.077 107 L CA 1.327 56.167 54.840 0.000 0.000 0.747 107 L CB -0.600 41.324 42.059 -0.225 0.000 0.896 107 L HN 0.296 nan 8.230 nan 0.000 0.432 108 L N -0.598 120.613 121.223 -0.020 0.000 2.093 108 L HA -0.157 4.183 4.340 -0.002 0.000 0.208 108 L C 2.895 179.688 176.870 -0.129 0.000 1.085 108 L CA 0.937 55.779 54.840 0.002 0.000 0.755 108 L CB -0.762 41.322 42.059 0.040 0.000 0.904 108 L HN 0.239 nan 8.230 nan 0.000 0.435 109 A N -0.387 122.299 122.820 -0.224 0.000 1.883 109 A HA -0.245 4.075 4.320 -0.002 0.000 0.217 109 A C 2.044 179.413 177.584 -0.357 0.000 1.186 109 A CA 1.604 53.449 52.037 -0.320 0.000 0.624 109 A CB -0.805 17.944 19.000 -0.418 0.000 0.822 109 A HN 0.338 nan 8.150 nan 0.000 0.444 110 Y N -0.149 119.885 120.300 -0.443 0.000 2.293 110 Y HA -0.094 4.456 4.550 -0.001 0.000 0.291 110 Y C 2.334 177.874 175.900 -0.600 0.000 1.137 110 Y CA 1.439 59.128 58.100 -0.686 0.000 1.202 110 Y CB -0.455 37.212 38.460 -1.322 0.000 0.990 110 Y HN 0.334 nan 8.280 nan 0.000 0.537 111 K N 0.882 121.158 120.400 -0.206 0.000 2.057 111 K HA -0.129 4.190 4.320 -0.002 0.000 0.207 111 K C 1.740 178.284 176.600 -0.094 0.000 1.049 111 K CA 1.568 57.897 56.287 0.069 0.000 0.931 111 K CB -0.711 31.908 32.500 0.198 0.000 0.714 111 K HN 0.329 nan 8.250 nan 0.000 0.440 112 I N 0.188 120.653 120.570 -0.175 0.000 2.353 112 I HA -0.189 3.980 4.170 -0.002 0.000 0.248 112 I C 2.424 178.405 176.117 -0.226 0.000 1.119 112 I CA 1.102 62.280 61.300 -0.204 0.000 1.417 112 I CB -0.159 37.713 38.000 -0.213 0.000 1.078 112 I HN 0.170 nan 8.210 nan 0.000 0.421 113 K N 0.411 120.620 120.400 -0.319 0.000 2.103 113 K HA -0.107 4.213 4.320 -0.002 0.000 0.204 113 K C -0.074 176.181 176.600 -0.575 0.000 1.052 113 K CA 1.225 57.186 56.287 -0.544 0.000 0.945 113 K CB 0.235 32.234 32.500 -0.835 0.000 0.722 113 K HN 0.206 nan 8.250 nan 0.000 0.443 114 Y N 0.027 120.283 120.300 -0.073 0.000 2.495 114 Y HA 0.268 4.817 4.550 -0.001 0.000 0.362 114 Y C -2.146 173.716 175.900 -0.063 0.000 0.956 114 Y CA -2.553 55.518 58.100 -0.049 0.000 1.127 114 Y CB 1.203 39.639 38.460 -0.040 0.000 1.173 114 Y HN 0.119 nan 8.280 nan 0.000 0.639 115 P HA -0.097 nan 4.420 nan 0.000 0.226 115 P C 0.680 177.904 177.300 -0.127 0.000 1.153 115 P CA 1.352 64.414 63.100 -0.064 0.000 0.777 115 P CB 0.659 32.331 31.700 -0.047 0.000 0.794 116 E N -0.497 119.704 120.200 0.001 0.000 2.472 116 E HA 0.061 4.410 4.350 -0.002 0.000 0.196 116 E C 0.465 177.180 176.600 0.191 0.000 1.033 116 E CA 0.330 56.815 56.400 0.142 0.000 0.886 116 E CB -0.261 29.540 29.700 0.168 0.000 0.944 116 E HN 0.386 nan 8.360 nan 0.000 0.492 117 N N -0.564 118.153 118.700 0.027 0.000 2.194 117 N HA 0.149 4.888 4.740 -0.002 0.000 0.231 117 N C -1.107 174.498 175.510 0.159 0.000 1.247 117 N CA -0.100 53.048 53.050 0.163 0.000 0.884 117 N CB 0.930 39.487 38.487 0.117 0.000 1.146 117 N HN -0.078 nan 8.380 nan 0.000 0.516 118 F N 0.670 120.354 119.950 -0.443 0.000 2.588 118 F HA 0.520 5.046 4.527 -0.002 0.000 0.318 118 F C -1.883 173.593 175.800 -0.541 0.000 1.155 118 F CA -0.934 56.965 58.000 -0.170 0.000 0.967 118 F CB 0.977 39.998 39.000 0.035 0.000 1.236 118 F HN -0.249 nan 8.300 nan 0.000 0.455 119 F N 6.071 125.965 119.950 -0.094 0.000 2.578 119 F HA 0.682 5.208 4.527 -0.002 0.000 0.311 119 F C -1.233 174.577 175.800 0.017 0.000 1.094 119 F CA -0.876 57.159 58.000 0.058 0.000 0.923 119 F CB 2.157 41.195 39.000 0.063 0.000 1.230 119 F HN 0.183 nan 8.300 nan 0.000 0.450 120 L N 4.345 125.727 121.223 0.265 0.000 2.376 120 L HA 0.565 4.904 4.340 -0.002 0.000 0.275 120 L C -0.796 176.144 176.870 0.118 0.000 0.987 120 L CA -0.567 54.385 54.840 0.187 0.000 0.828 120 L CB 1.781 43.873 42.059 0.056 0.000 1.249 120 L HN 0.501 nan 8.230 nan 0.000 0.409 121 L N 2.331 123.641 121.223 0.145 0.000 2.416 121 L HA 0.533 4.872 4.340 -0.002 0.000 0.262 121 L C 0.351 177.188 176.870 -0.057 0.000 1.093 121 L CA -0.741 54.103 54.840 0.006 0.000 0.801 121 L CB 1.307 43.350 42.059 -0.027 0.000 1.191 121 L HN 0.582 nan 8.230 nan 0.000 0.459 122 R N 0.008 120.421 120.500 -0.144 0.000 2.308 122 R HA 0.423 4.762 4.340 -0.002 0.000 0.305 122 R C -0.125 175.963 176.300 -0.354 0.000 1.053 122 R CA -0.151 55.809 56.100 -0.234 0.000 0.957 122 R CB 1.137 31.337 30.300 -0.167 0.000 1.022 122 R HN 0.817 nan 8.270 nan 0.000 0.461 123 G N 1.497 109.933 108.800 -0.606 0.000 2.521 123 G HA2 0.016 3.975 3.960 -0.002 0.000 0.323 123 G HA3 0.016 3.975 3.960 -0.002 0.000 0.323 123 G C 0.571 175.068 174.900 -0.672 0.000 1.211 123 G CA -0.712 43.804 45.100 -0.974 0.000 0.979 123 G HN 0.829 nan 8.290 nan 0.000 0.490 124 N N -0.816 117.441 118.700 -0.738 0.000 2.364 124 N HA -0.159 4.580 4.740 -0.002 0.000 0.183 124 N C 1.072 176.336 175.510 -0.410 0.000 1.022 124 N CA 1.175 53.838 53.050 -0.644 0.000 0.883 124 N CB -0.334 37.302 38.487 -1.418 0.000 0.965 124 N HN 0.659 nan 8.380 nan 0.000 0.438 125 H N -0.069 118.777 119.070 -0.372 0.000 2.551 125 H HA 0.132 4.687 4.556 -0.002 0.000 0.266 125 H C 0.113 175.310 175.328 -0.219 0.000 0.977 125 H CA 0.290 56.239 56.048 -0.165 0.000 1.163 125 H CB 0.442 30.145 29.762 -0.098 0.000 1.381 125 H HN 0.283 nan 8.280 nan 0.000 0.581 126 E N 0.832 120.839 120.200 -0.321 0.000 2.452 126 E HA 0.134 4.483 4.350 -0.002 0.000 0.293 126 E C -0.821 175.754 176.600 -0.042 0.000 1.535 126 E CA -0.044 56.080 56.400 -0.461 0.000 1.816 126 E CB -0.316 28.936 29.700 -0.746 0.000 1.494 126 E HN 0.210 nan 8.360 nan 0.000 0.464 127 C N -0.386 118.983 119.300 0.114 0.000 2.701 127 C HA 0.544 5.003 4.460 -0.002 0.000 0.336 127 C C 1.695 176.850 174.990 0.275 0.000 1.123 127 C CA -0.834 58.293 59.018 0.180 0.000 1.326 127 C CB 1.358 29.185 27.740 0.146 0.000 1.833 127 C HN 0.544 nan 8.230 nan 0.000 0.473 128 A N 2.056 125.026 122.820 0.251 0.000 1.908 128 A HA -0.118 4.201 4.320 -0.002 0.000 0.218 128 A C 2.093 179.933 177.584 0.426 0.000 1.181 128 A CA 2.501 54.744 52.037 0.343 0.000 0.627 128 A CB -0.486 18.580 19.000 0.111 0.000 0.818 128 A HN 0.854 nan 8.150 nan 0.000 0.445 129 S N -0.499 115.367 115.700 0.276 0.000 2.447 129 S HA -0.032 4.437 4.470 -0.002 0.000 0.233 129 S C 1.576 176.306 174.600 0.217 0.000 1.006 129 S CA 1.098 59.428 58.200 0.217 0.000 0.957 129 S CB -0.182 63.112 63.200 0.156 0.000 0.773 129 S HN 0.482 nan 8.310 nan 0.000 0.507 130 I N 2.385 123.117 120.570 0.269 0.000 2.685 130 I HA 0.032 4.201 4.170 -0.002 0.000 0.251 130 I C 1.850 178.179 176.117 0.353 0.000 1.102 130 I CA 0.965 62.435 61.300 0.284 0.000 1.442 130 I CB -1.541 36.554 38.000 0.160 0.000 1.194 130 I HN 0.342 nan 8.210 nan 0.000 0.448 131 N N 1.362 120.324 118.700 0.438 0.000 2.515 131 N HA -0.188 4.551 4.740 -0.002 0.000 0.185 131 N C 1.648 177.500 175.510 0.570 0.000 1.109 131 N CA 0.587 53.992 53.050 0.592 0.000 0.903 131 N CB -0.434 38.476 38.487 0.705 0.000 0.969 131 N HN 0.056 nan 8.380 nan 0.000 0.450 132 R N 0.604 121.365 120.500 0.435 0.000 2.096 132 R HA 0.088 4.427 4.340 -0.002 0.000 0.235 132 R C 1.221 177.440 176.300 -0.134 0.000 1.127 132 R CA 1.318 57.413 56.100 -0.010 0.000 0.968 132 R CB -0.250 30.018 30.300 -0.052 0.000 0.861 132 R HN 0.326 nan 8.270 nan 0.000 0.440 133 I N -1.396 119.117 120.570 -0.095 0.000 3.339 133 I HA 0.012 4.181 4.170 -0.002 0.000 0.285 133 I C 0.758 176.688 176.117 -0.312 0.000 1.201 133 I CA 0.591 61.706 61.300 -0.307 0.000 1.434 133 I CB -0.726 36.940 38.000 -0.557 0.000 1.152 133 I HN 0.021 nan 8.210 nan 0.000 0.443 134 Y N 1.431 121.848 120.300 0.196 0.000 2.532 134 Y HA 0.474 5.023 4.550 -0.001 0.000 0.283 134 Y C 1.734 177.771 175.900 0.228 0.000 1.181 134 Y CA 0.296 58.530 58.100 0.223 0.000 1.256 134 Y CB 0.036 38.691 38.460 0.325 0.000 1.112 134 Y HN 0.319 nan 8.280 nan 0.000 0.521 135 G N -1.356 107.625 108.800 0.301 0.000 2.480 135 G HA2 -0.302 3.658 3.960 -0.002 0.000 0.193 135 G HA3 -0.302 3.658 3.960 -0.002 0.000 0.193 135 G C 0.936 176.014 174.900 0.296 0.000 1.004 135 G CA 0.107 45.362 45.100 0.258 0.000 0.696 135 G HN 0.261 nan 8.290 nan 0.000 0.478 136 F N 1.169 121.252 119.950 0.222 0.000 2.163 136 F HA 0.178 4.705 4.527 -0.000 0.000 0.297 136 F C 2.203 178.099 175.800 0.160 0.000 1.094 136 F CA 1.635 59.767 58.000 0.220 0.000 1.290 136 F CB -0.495 38.707 39.000 0.338 0.000 1.017 136 F HN 0.279 nan 8.300 nan 0.000 0.483 137 Y N 1.204 121.404 120.300 -0.167 0.000 2.128 137 Y HA -0.264 4.285 4.550 -0.002 0.000 0.284 137 Y C 2.247 177.914 175.900 -0.389 0.000 1.154 137 Y CA 2.209 59.887 58.100 -0.703 0.000 1.149 137 Y CB -0.653 37.150 38.460 -1.096 0.000 0.976 137 Y HN 0.049 nan 8.280 nan 0.000 0.505 138 D N 0.201 120.563 120.400 -0.064 0.000 2.123 138 D HA -0.240 4.399 4.640 -0.002 0.000 0.196 138 D C 2.005 178.207 176.300 -0.163 0.000 0.992 138 D CA 1.825 55.769 54.000 -0.094 0.000 0.833 138 D CB -0.378 40.444 40.800 0.037 0.000 0.954 138 D HN 0.712 nan 8.370 nan 0.000 0.455 139 E N 0.297 120.435 120.200 -0.103 0.000 2.106 139 E HA -0.145 4.204 4.350 -0.002 0.000 0.192 139 E C 2.022 178.547 176.600 -0.125 0.000 0.984 139 E CA 1.091 57.452 56.400 -0.064 0.000 0.806 139 E CB -0.096 29.637 29.700 0.053 0.000 0.750 139 E HN 0.135 nan 8.360 nan 0.000 0.458 140 C N 1.097 120.228 119.300 -0.282 0.000 2.429 140 C HA -0.049 4.410 4.460 -0.002 0.000 0.277 140 C C 2.623 177.501 174.990 -0.186 0.000 1.262 140 C CA 1.077 59.971 59.018 -0.206 0.000 1.733 140 C CB -0.753 26.793 27.740 -0.323 0.000 2.010 140 C HN 0.502 nan 8.230 nan 0.000 0.483 141 K N 0.803 120.961 120.400 -0.405 0.000 2.057 141 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 141 K C 2.400 178.878 176.600 -0.204 0.000 1.050 141 K CA 1.187 57.244 56.287 -0.383 0.000 0.935 141 K CB -0.281 31.855 32.500 -0.606 0.000 0.715 141 K HN 0.430 nan 8.250 nan 0.000 0.439 142 R N 0.418 120.813 120.500 -0.175 0.000 2.073 142 R HA -0.054 4.285 4.340 -0.002 0.000 0.229 142 R C 2.069 178.281 176.300 -0.148 0.000 1.120 142 R CA 1.311 57.335 56.100 -0.126 0.000 0.967 142 R CB 0.067 30.311 30.300 -0.092 0.000 0.862 142 R HN 0.119 nan 8.270 nan 0.000 0.436 143 R N -1.906 118.495 120.500 -0.165 0.000 2.223 143 R HA 0.084 4.423 4.340 -0.002 0.000 0.198 143 R C 0.433 176.326 176.300 -0.679 0.000 0.984 143 R CA 0.746 56.641 56.100 -0.343 0.000 1.018 143 R CB 0.351 30.510 30.300 -0.235 0.000 0.945 143 R HN 0.211 nan 8.270 nan 0.000 0.479 144 Y N -0.630 119.628 120.300 -0.069 0.000 2.264 144 Y HA 0.228 4.777 4.550 -0.001 0.000 0.090 144 Y C -0.379 175.482 175.900 -0.065 0.000 1.174 144 Y CA -0.858 57.213 58.100 -0.048 0.000 1.723 144 Y CB 0.264 38.713 38.460 -0.019 0.000 1.091 144 Y HN -0.048 nan 8.280 nan 0.000 0.216 145 N N -0.909 117.869 118.700 0.131 0.000 2.825 145 N HA 0.208 4.947 4.740 -0.002 0.000 0.253 145 N C -0.262 175.255 175.510 0.012 0.000 1.426 145 N CA -0.606 52.460 53.050 0.026 0.000 0.851 145 N CB 0.795 39.308 38.487 0.044 0.000 1.470 145 N HN 0.518 nan 8.380 nan 0.000 0.517 146 I N -0.108 120.455 120.570 -0.012 0.000 2.361 146 I HA -0.170 3.999 4.170 -0.002 0.000 0.251 146 I C 1.718 177.964 176.117 0.216 0.000 1.133 146 I CA 1.429 62.774 61.300 0.076 0.000 1.413 146 I CB -0.011 38.071 38.000 0.138 0.000 1.073 146 I HN 0.652 nan 8.210 nan 0.000 0.424 147 K N 0.172 120.651 120.400 0.132 0.000 2.147 147 K HA -0.211 4.109 4.320 -0.002 0.000 0.205 147 K C 1.996 178.645 176.600 0.081 0.000 1.049 147 K CA 1.331 57.681 56.287 0.105 0.000 0.936 147 K CB -0.087 32.447 32.500 0.057 0.000 0.722 147 K HN 0.265 nan 8.250 nan 0.000 0.446 148 L N -0.145 121.129 121.223 0.086 0.000 2.093 148 L HA -0.122 4.218 4.340 -0.002 0.000 0.208 148 L C 1.831 178.815 176.870 0.190 0.000 1.085 148 L CA 1.481 56.354 54.840 0.055 0.000 0.755 148 L CB -0.466 41.608 42.059 0.026 0.000 0.904 148 L HN 0.327 nan 8.230 nan 0.000 0.435 149 W N 0.832 122.159 121.300 0.045 0.000 2.338 149 W HA -0.248 4.411 4.660 -0.001 0.000 0.304 149 W C 2.347 178.956 176.519 0.150 0.000 1.212 149 W CA 2.153 59.546 57.345 0.081 0.000 1.264 149 W CB -0.086 29.372 29.460 -0.003 0.000 1.142 149 W HN 0.028 nan 8.180 nan 0.000 0.512 150 K N -0.778 119.637 120.400 0.024 0.000 2.097 150 K HA -0.144 4.175 4.320 -0.002 0.000 0.206 150 K C 1.943 178.430 176.600 -0.189 0.000 1.049 150 K CA 2.029 58.210 56.287 -0.178 0.000 0.933 150 K CB -0.705 31.793 32.500 -0.003 0.000 0.717 150 K HN 0.085 nan 8.250 nan 0.000 0.442 151 T N 1.145 115.611 114.554 -0.147 0.000 2.684 151 T HA -0.149 4.200 4.350 -0.002 0.000 0.267 151 T C 1.575 176.072 174.700 -0.338 0.000 1.036 151 T CA 1.417 63.376 62.100 -0.234 0.000 1.148 151 T CB -0.361 68.344 68.868 -0.273 0.000 0.863 151 T HN 0.073 nan 8.240 nan 0.000 0.436 152 F N 1.738 121.494 119.950 -0.324 0.000 2.095 152 F HA -0.148 4.378 4.527 -0.002 0.000 0.298 152 F C 2.863 178.180 175.800 -0.806 0.000 1.104 152 F CA 1.197 58.846 58.000 -0.585 0.000 1.232 152 F CB -1.315 37.452 39.000 -0.388 0.000 0.987 152 F HN 0.103 nan 8.300 nan 0.000 0.475 153 T N -0.659 113.651 114.554 -0.408 0.000 2.665 153 T HA -0.242 4.107 4.350 -0.002 0.000 0.268 153 T C 1.734 176.352 174.700 -0.136 0.000 1.035 153 T CA 1.745 63.675 62.100 -0.284 0.000 1.151 153 T CB -0.460 68.153 68.868 -0.424 0.000 0.862 153 T HN 0.266 nan 8.240 nan 0.000 0.438 154 D N 0.084 120.393 120.400 -0.151 0.000 2.133 154 D HA -0.129 4.510 4.640 -0.002 0.000 0.195 154 D C 2.370 178.658 176.300 -0.020 0.000 0.997 154 D CA 1.092 55.048 54.000 -0.075 0.000 0.840 154 D CB -0.209 40.536 40.800 -0.093 0.000 0.947 154 D HN 0.384 nan 8.370 nan 0.000 0.452 155 C N 0.311 119.569 119.300 -0.070 0.000 2.462 155 C HA -0.165 4.294 4.460 -0.002 0.000 0.278 155 C C 2.679 177.817 174.990 0.247 0.000 1.253 155 C CA 0.258 59.316 59.018 0.066 0.000 1.713 155 C CB -1.534 26.189 27.740 -0.028 0.000 2.049 155 C HN 0.192 nan 8.230 nan 0.000 0.477 156 F N 2.014 122.031 119.950 0.112 0.000 2.154 156 F HA -0.082 4.444 4.527 -0.001 0.000 0.301 156 F C 2.175 177.977 175.800 0.005 0.000 1.087 156 F CA 1.559 59.588 58.000 0.048 0.000 1.274 156 F CB -1.589 37.445 39.000 0.056 0.000 1.009 156 F HN 0.322 nan 8.300 nan 0.000 0.485 157 N N -0.953 117.871 118.700 0.208 0.000 2.585 157 N HA -0.115 4.624 4.740 -0.002 0.000 0.188 157 N C 1.356 176.924 175.510 0.097 0.000 1.102 157 N CA 0.792 53.912 53.050 0.117 0.000 0.920 157 N CB -0.473 38.061 38.487 0.077 0.000 0.963 157 N HN 0.227 nan 8.380 nan 0.000 0.447 158 C N -0.156 119.219 119.300 0.124 0.000 3.038 158 C HA 0.355 4.814 4.460 -0.002 0.000 0.279 158 C C 0.928 175.952 174.990 0.057 0.000 1.276 158 C CA -0.966 58.132 59.018 0.135 0.000 1.697 158 C CB -0.898 26.973 27.740 0.220 0.000 2.032 158 C HN 0.255 nan 8.230 nan 0.000 0.636 159 L N 3.648 124.806 121.223 -0.108 0.000 2.485 159 L HA 0.184 4.523 4.340 -0.002 0.000 0.275 159 L C -1.648 175.122 176.870 -0.167 0.000 1.207 159 L CA -0.820 53.785 54.840 -0.392 0.000 0.855 159 L CB 0.326 42.184 42.059 -0.334 0.000 1.114 159 L HN 0.030 nan 8.230 nan 0.000 0.485 160 P HA 0.022 nan 4.420 nan 0.000 0.272 160 P C 0.185 177.455 177.300 -0.051 0.000 1.240 160 P CA -0.203 62.880 63.100 -0.028 0.000 0.791 160 P CB 1.188 32.906 31.700 0.030 0.000 0.978 161 I N -0.915 119.637 120.570 -0.030 0.000 3.790 161 I HA 0.277 4.446 4.170 -0.002 0.000 0.305 161 I C 1.149 177.222 176.117 -0.072 0.000 1.253 161 I CA 0.262 61.540 61.300 -0.038 0.000 1.355 161 I CB -0.597 37.405 38.000 0.003 0.000 1.137 161 I HN 0.372 nan 8.210 nan 0.000 0.435 162 A N 0.417 123.180 122.820 -0.095 0.000 2.609 162 A HA 0.879 5.198 4.320 -0.002 0.000 0.291 162 A C -1.469 175.992 177.584 -0.206 0.000 1.096 162 A CA -0.085 51.816 52.037 -0.227 0.000 0.684 162 A CB 1.561 20.399 19.000 -0.270 0.000 1.282 162 A HN 0.098 nan 8.150 nan 0.000 0.412 163 A N 0.228 122.859 122.820 -0.315 0.000 2.515 163 A HA 0.792 5.111 4.320 -0.002 0.000 0.298 163 A C -1.233 176.212 177.584 -0.232 0.000 1.059 163 A CA -0.349 51.552 52.037 -0.228 0.000 0.698 163 A CB 0.936 19.812 19.000 -0.207 0.000 1.289 163 A HN 0.850 nan 8.150 nan 0.000 0.404 164 I N 1.966 122.467 120.570 -0.115 0.000 2.389 164 I HA 0.367 4.536 4.170 -0.002 0.000 0.288 164 I C -0.790 175.292 176.117 -0.058 0.000 0.999 164 I CA -0.914 60.368 61.300 -0.029 0.000 1.129 164 I CB 1.979 40.020 38.000 0.069 0.000 1.288 164 I HN 0.309 nan 8.210 nan 0.000 0.444 165 V N 5.531 125.416 119.914 -0.048 0.000 2.364 165 V HA 0.169 4.288 4.120 -0.002 0.000 0.272 165 V C 0.355 176.429 176.094 -0.032 0.000 1.036 165 V CA -0.384 61.878 62.300 -0.063 0.000 0.880 165 V CB 0.816 32.595 31.823 -0.073 0.000 0.991 165 V HN 0.846 nan 8.190 nan 0.000 0.460 166 D N 3.849 124.226 120.400 -0.037 0.000 2.751 166 D HA -0.222 4.417 4.640 -0.002 0.000 0.233 166 D C 0.900 177.196 176.300 -0.006 0.000 1.149 166 D CA 1.236 55.223 54.000 -0.022 0.000 0.682 166 D CB -0.509 40.277 40.800 -0.024 0.000 1.068 166 D HN 1.032 nan 8.370 nan 0.000 0.429 167 E N -2.320 117.882 120.200 0.002 0.000 3.370 167 E HA -0.305 4.044 4.350 -0.002 0.000 0.291 167 E C 1.119 177.737 176.600 0.030 0.000 0.916 167 E CA 1.198 57.609 56.400 0.018 0.000 0.981 167 E CB -0.359 29.347 29.700 0.010 0.000 1.498 167 E HN 0.344 nan 8.360 nan 0.000 0.452 168 K N -0.741 119.679 120.400 0.034 0.000 2.511 168 K HA 0.298 4.617 4.320 -0.002 0.000 0.206 168 K C 0.558 177.205 176.600 0.078 0.000 1.333 168 K CA 0.337 56.650 56.287 0.044 0.000 0.957 168 K CB 1.063 33.575 32.500 0.021 0.000 1.172 168 K HN 0.106 nan 8.250 nan 0.000 0.547 169 I N 1.855 122.470 120.570 0.074 0.000 2.354 169 I HA 0.248 4.417 4.170 -0.002 0.000 0.286 169 I C -0.713 175.480 176.117 0.128 0.000 1.007 169 I CA -0.989 60.369 61.300 0.098 0.000 1.167 169 I CB 0.922 38.944 38.000 0.037 0.000 1.320 169 I HN -0.164 nan 8.210 nan 0.000 0.458 170 F N 7.161 127.152 119.950 0.069 0.000 2.424 170 F HA 0.451 4.977 4.527 -0.002 0.000 0.356 170 F C -0.175 175.652 175.800 0.046 0.000 1.110 170 F CA -0.403 57.643 58.000 0.077 0.000 1.161 170 F CB 0.473 39.586 39.000 0.189 0.000 1.115 170 F HN 0.404 nan 8.300 nan 0.000 0.507 171 C N 5.759 124.688 119.300 -0.618 0.000 2.408 171 C HA 0.780 5.239 4.460 -0.002 0.000 0.321 171 C C -0.342 174.301 174.990 -0.579 0.000 1.245 171 C CA -1.038 57.731 59.018 -0.415 0.000 1.523 171 C CB -0.337 27.256 27.740 -0.244 0.000 2.178 171 C HN 1.093 nan 8.230 nan 0.000 0.488 172 C N 1.219 120.319 119.300 -0.334 0.000 3.320 172 C HA 0.579 5.038 4.460 -0.002 0.000 0.335 172 C C 1.181 176.108 174.990 -0.104 0.000 1.430 172 C CA -0.482 58.405 59.018 -0.218 0.000 1.271 172 C CB 0.547 28.179 27.740 -0.181 0.000 1.609 172 C HN 0.993 nan 8.230 nan 0.000 0.457 173 H N 0.743 119.708 119.070 -0.174 0.000 2.276 173 H HA 0.164 4.719 4.556 -0.001 0.000 0.301 173 H C 1.775 176.993 175.328 -0.183 0.000 1.073 173 H CA 3.279 59.203 56.048 -0.206 0.000 1.311 173 H CB -0.312 29.266 29.762 -0.307 0.000 1.379 173 H HN 0.906 nan 8.280 nan 0.000 0.494 174 G N -1.799 106.830 108.800 -0.284 0.000 2.695 174 G HA2 0.431 4.390 3.960 -0.002 0.000 0.219 174 G HA3 0.431 4.390 3.960 -0.002 0.000 0.219 174 G C 0.552 175.487 174.900 0.058 0.000 1.295 174 G CA 0.493 45.435 45.100 -0.263 0.000 0.882 174 G HN 0.816 nan 8.290 nan 0.000 0.570 175 G N -1.263 107.611 108.800 0.124 0.000 2.498 175 G HA2 0.355 4.314 3.960 -0.002 0.000 0.181 175 G HA3 0.355 4.314 3.960 -0.002 0.000 0.181 175 G C -1.033 173.848 174.900 -0.032 0.000 1.169 175 G CA -0.609 44.576 45.100 0.141 0.000 0.992 175 G HN 0.381 nan 8.290 nan 0.000 0.490 176 L N 0.400 121.358 121.223 -0.443 0.000 2.479 176 L HA 0.686 5.025 4.340 -0.002 0.000 0.249 176 L C 0.623 177.516 176.870 0.039 0.000 1.178 176 L CA -0.526 54.068 54.840 -0.410 0.000 0.811 176 L CB 1.458 43.034 42.059 -0.806 0.000 1.187 176 L HN 0.514 nan 8.230 nan 0.000 0.480 177 S N -0.485 115.219 115.700 0.007 0.000 2.526 177 S HA 0.467 4.936 4.470 -0.002 0.000 0.293 177 S C -2.002 172.306 174.600 -0.486 0.000 1.092 177 S CA -1.503 56.610 58.200 -0.146 0.000 0.980 177 S CB 1.746 64.907 63.200 -0.065 0.000 1.048 177 S HN 0.354 nan 8.310 nan 0.000 0.483 178 P HA 0.011 nan 4.420 nan 0.000 0.225 178 P C 0.107 177.136 177.300 -0.452 0.000 1.148 178 P CA 0.931 63.309 63.100 -1.204 0.000 0.779 178 P CB 0.076 30.765 31.700 -1.684 0.000 0.780 179 D N -0.868 119.352 120.400 -0.299 0.000 2.350 179 D HA 0.047 4.687 4.640 -0.002 0.000 0.213 179 D C 0.588 176.862 176.300 -0.044 0.000 1.031 179 D CA 0.076 53.995 54.000 -0.135 0.000 0.861 179 D CB -0.116 40.628 40.800 -0.092 0.000 0.926 179 D HN 0.153 nan 8.370 nan 0.000 0.520 180 L N 1.712 122.924 121.223 -0.018 0.000 2.295 180 L HA 0.142 4.482 4.340 -0.002 0.000 0.288 180 L C 0.794 177.757 176.870 0.155 0.000 1.079 180 L CA 0.429 55.308 54.840 0.064 0.000 0.830 180 L CB 0.845 42.937 42.059 0.054 0.000 1.200 180 L HN -0.236 nan 8.230 nan 0.000 0.438 181 Q N 1.987 121.866 119.800 0.132 0.000 2.369 181 Q HA 0.282 4.621 4.340 -0.002 0.000 0.254 181 Q C -0.084 176.033 176.000 0.195 0.000 0.858 181 Q CA 0.220 56.116 55.803 0.155 0.000 0.961 181 Q CB 1.022 29.806 28.738 0.077 0.000 1.119 181 Q HN 0.654 nan 8.270 nan 0.000 0.538 182 S N -0.145 115.640 115.700 0.142 0.000 2.548 182 S HA 0.343 4.812 4.470 -0.002 0.000 0.276 182 S C 0.760 175.399 174.600 0.065 0.000 1.129 182 S CA -0.440 57.838 58.200 0.130 0.000 0.931 182 S CB 0.821 64.069 63.200 0.080 0.000 1.068 182 S HN -0.050 nan 8.310 nan 0.000 0.480 183 M N 2.322 121.938 119.600 0.027 0.000 2.267 183 M HA -0.024 4.455 4.480 -0.002 0.000 0.263 183 M C 1.644 177.975 176.300 0.053 0.000 1.063 183 M CA 1.267 56.578 55.300 0.019 0.000 1.090 183 M CB -1.423 31.186 32.600 0.014 0.000 1.392 183 M HN 0.759 nan 8.290 nan 0.000 0.422 184 E N 0.628 120.858 120.200 0.050 0.000 2.265 184 E HA -0.154 4.195 4.350 -0.002 0.000 0.196 184 E C 1.895 178.524 176.600 0.048 0.000 0.996 184 E CA 1.116 57.544 56.400 0.047 0.000 0.832 184 E CB -0.132 29.592 29.700 0.041 0.000 0.756 184 E HN 0.554 nan 8.360 nan 0.000 0.491 185 Q N -0.592 119.238 119.800 0.051 0.000 2.170 185 Q HA -0.103 4.236 4.340 -0.002 0.000 0.203 185 Q C 2.047 178.081 176.000 0.056 0.000 0.976 185 Q CA 1.285 57.118 55.803 0.049 0.000 0.858 185 Q CB -0.034 28.734 28.738 0.048 0.000 0.907 185 Q HN 0.400 nan 8.270 nan 0.000 0.433 186 I N 0.046 120.657 120.570 0.069 0.000 2.235 186 I HA -0.204 3.965 4.170 -0.002 0.000 0.241 186 I C 2.179 178.335 176.117 0.064 0.000 1.085 186 I CA 0.799 62.146 61.300 0.078 0.000 1.378 186 I CB -0.261 37.808 38.000 0.115 0.000 1.076 186 I HN 0.086 nan 8.210 nan 0.000 0.415 187 R N 1.268 121.804 120.500 0.061 0.000 2.139 187 R HA -0.201 4.139 4.340 -0.002 0.000 0.243 187 R C 2.250 178.578 176.300 0.047 0.000 1.145 187 R CA 1.551 57.682 56.100 0.052 0.000 0.976 187 R CB -0.548 29.781 30.300 0.048 0.000 0.866 187 R HN 0.527 nan 8.270 nan 0.000 0.449 188 R N 0.971 121.498 120.500 0.044 0.000 2.275 188 R HA 0.080 4.419 4.340 -0.002 0.000 0.199 188 R C 0.507 176.831 176.300 0.039 0.000 0.989 188 R CA 0.288 56.411 56.100 0.039 0.000 1.016 188 R CB -0.222 30.099 30.300 0.035 0.000 0.918 188 R HN 0.070 nan 8.270 nan 0.000 0.473 189 I N 3.050 123.646 120.570 0.043 0.000 2.662 189 I HA -0.024 4.145 4.170 -0.002 0.000 0.285 189 I C 0.419 176.562 176.117 0.044 0.000 1.161 189 I CA 0.192 61.517 61.300 0.043 0.000 1.415 189 I CB 0.633 38.661 38.000 0.047 0.000 1.385 189 I HN 0.102 nan 8.210 nan 0.000 0.552 190 M N 6.967 126.592 119.600 0.041 0.000 2.314 190 M HA 0.454 4.933 4.480 -0.002 0.000 0.342 190 M C -0.057 176.270 176.300 0.045 0.000 1.171 190 M CA -0.080 55.245 55.300 0.041 0.000 1.098 190 M CB 1.189 33.810 32.600 0.036 0.000 1.559 190 M HN 0.491 nan 8.290 nan 0.000 0.459 191 R N 1.520 122.050 120.500 0.049 0.000 2.854 191 R HA 0.643 4.982 4.340 -0.002 0.000 0.271 191 R C -2.178 174.153 176.300 0.052 0.000 0.996 191 R CA -1.581 54.552 56.100 0.055 0.000 0.961 191 R CB 1.054 31.395 30.300 0.069 0.000 1.182 191 R HN 0.468 nan 8.270 nan 0.000 0.479 192 P HA 0.006 nan 4.420 nan 0.000 0.267 192 P C -0.677 176.652 177.300 0.047 0.000 1.200 192 P CA 0.058 63.190 63.100 0.053 0.000 0.772 192 P CB 0.942 32.668 31.700 0.043 0.000 0.855 193 T N 0.136 114.721 114.554 0.052 0.000 2.916 193 T HA 0.271 4.620 4.350 -0.002 0.000 0.305 193 T C -1.023 173.711 174.700 0.055 0.000 1.119 193 T CA -0.597 61.532 62.100 0.049 0.000 1.008 193 T CB 1.611 70.508 68.868 0.047 0.000 1.129 193 T HN 0.348 nan 8.240 nan 0.000 0.480 194 D N 1.335 121.768 120.400 0.054 0.000 2.383 194 D HA 0.404 5.043 4.640 -0.002 0.000 0.248 194 D C -0.300 176.043 176.300 0.072 0.000 1.170 194 D CA -0.247 53.792 54.000 0.066 0.000 0.977 194 D CB 1.154 41.991 40.800 0.062 0.000 1.120 194 D HN 0.312 nan 8.370 nan 0.000 0.481 195 V N 3.896 123.865 119.914 0.092 0.000 2.406 195 V HA 0.324 4.443 4.120 -0.002 0.000 0.272 195 V C -1.644 174.507 176.094 0.096 0.000 1.043 195 V CA -1.108 61.257 62.300 0.110 0.000 0.915 195 V CB 0.945 32.866 31.823 0.163 0.000 0.988 195 V HN 0.576 nan 8.190 nan 0.000 0.466 196 P HA 0.303 nan 4.420 nan 0.000 0.276 196 P C -0.066 177.230 177.300 -0.008 0.000 1.261 196 P CA -0.453 62.666 63.100 0.032 0.000 0.800 196 P CB 1.140 32.854 31.700 0.024 0.000 1.066 197 D N -0.953 119.417 120.400 -0.050 0.000 2.348 197 D HA -0.043 4.596 4.640 -0.002 0.000 0.216 197 D C 0.620 176.821 176.300 -0.165 0.000 0.970 197 D CA 1.331 55.251 54.000 -0.133 0.000 0.889 197 D CB 0.226 40.961 40.800 -0.108 0.000 0.912 197 D HN 0.482 nan 8.370 nan 0.000 0.524 198 Q N -1.416 118.329 119.800 -0.092 0.000 2.522 198 Q HA 0.554 4.893 4.340 -0.002 0.000 0.285 198 Q C -0.095 175.898 176.000 -0.012 0.000 0.982 198 Q CA -0.777 54.980 55.803 -0.077 0.000 0.805 198 Q CB 1.548 30.247 28.738 -0.065 0.000 1.457 198 Q HN -0.017 nan 8.270 nan 0.000 0.394 199 G N -0.086 108.727 108.800 0.023 0.000 2.498 199 G HA2 0.018 3.977 3.960 -0.002 0.000 0.651 199 G HA3 0.018 3.977 3.960 -0.002 0.000 0.651 199 G C -0.033 174.898 174.900 0.052 0.000 1.284 199 G CA -0.315 44.809 45.100 0.040 0.000 0.950 199 G HN 1.320 nan 8.290 nan 0.000 0.511 200 L N -0.102 121.146 121.223 0.041 0.000 1.997 200 L HA -0.029 4.310 4.340 -0.002 0.000 0.216 200 L C 2.677 179.590 176.870 0.072 0.000 1.074 200 L CA 3.421 58.288 54.840 0.046 0.000 0.763 200 L CB -0.731 41.350 42.059 0.037 0.000 0.890 200 L HN 1.112 nan 8.230 nan 0.000 0.434 201 L N -0.725 120.540 121.223 0.071 0.000 2.093 201 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 201 L C 2.690 179.635 176.870 0.125 0.000 1.085 201 L CA 2.030 56.920 54.840 0.085 0.000 0.755 201 L CB -1.167 40.935 42.059 0.071 0.000 0.904 201 L HN 0.640 nan 8.230 nan 0.000 0.435 202 C N 0.043 119.421 119.300 0.130 0.000 2.413 202 C HA -0.188 4.271 4.460 -0.002 0.000 0.277 202 C C 2.504 177.658 174.990 0.274 0.000 1.228 202 C CA 1.355 60.493 59.018 0.201 0.000 1.731 202 C CB -1.069 26.699 27.740 0.045 0.000 2.042 202 C HN 0.649 nan 8.230 nan 0.000 0.468 203 D N 0.575 121.086 120.400 0.184 0.000 2.117 203 D HA -0.105 4.534 4.640 -0.002 0.000 0.197 203 D C 2.139 178.562 176.300 0.204 0.000 0.987 203 D CA 1.279 55.412 54.000 0.222 0.000 0.829 203 D CB -0.598 40.315 40.800 0.188 0.000 0.961 203 D HN 0.542 nan 8.370 nan 0.000 0.460 204 L N -0.113 121.196 121.223 0.143 0.000 2.127 204 L HA -0.189 4.150 4.340 -0.002 0.000 0.211 204 L C 1.903 178.805 176.870 0.052 0.000 1.089 204 L CA 0.625 55.527 54.840 0.104 0.000 0.757 204 L CB -0.109 42.008 42.059 0.097 0.000 0.899 204 L HN 0.052 nan 8.230 nan 0.000 0.434 205 L N -3.111 118.145 121.223 0.056 0.000 2.585 205 L HA 0.018 4.357 4.340 -0.002 0.000 0.226 205 L C 1.233 177.890 176.870 -0.355 0.000 1.113 205 L CA 1.129 55.903 54.840 -0.111 0.000 0.876 205 L CB -0.073 41.914 42.059 -0.120 0.000 1.072 205 L HN 0.219 nan 8.230 nan 0.000 0.468 206 W N -1.859 119.374 121.300 -0.112 0.000 2.974 206 W HA 0.232 4.891 4.660 -0.002 0.000 0.250 206 W C 1.407 178.045 176.519 0.199 0.000 1.074 206 W CA 0.154 57.488 57.345 -0.018 0.000 1.410 206 W CB 0.202 29.695 29.460 0.054 0.000 0.846 206 W HN -0.091 nan 8.180 nan 0.000 0.680 207 S N 1.025 116.975 115.700 0.417 0.000 2.600 207 S HA 0.321 4.790 4.470 -0.002 0.000 0.265 207 S C -0.338 174.532 174.600 0.451 0.000 1.325 207 S CA -0.178 58.319 58.200 0.494 0.000 1.002 207 S CB 1.229 64.817 63.200 0.646 0.000 0.921 207 S HN -0.021 nan 8.310 nan 0.000 0.554 208 D N 1.484 122.035 120.400 0.252 0.000 2.671 208 D HA 0.484 5.123 4.640 -0.002 0.000 0.232 208 D C -2.800 172.989 176.300 -0.853 0.000 1.114 208 D CA -1.351 52.571 54.000 -0.131 0.000 0.858 208 D CB 2.114 42.837 40.800 -0.129 0.000 1.544 208 D HN 0.363 nan 8.370 nan 0.000 0.471 209 P HA 0.180 nan 4.420 nan 0.000 0.274 209 P C -0.745 175.926 177.300 -1.047 0.000 1.231 209 P CA -0.126 61.903 63.100 -1.785 0.000 0.790 209 P CB 1.470 31.933 31.700 -2.062 0.000 0.951 210 D N 1.568 121.540 120.400 -0.714 0.000 2.855 210 D HA 0.070 4.709 4.640 -0.002 0.000 0.241 210 D C 0.950 177.318 176.300 0.115 0.000 1.277 210 D CA -0.469 53.394 54.000 -0.230 0.000 0.918 210 D CB 1.676 42.382 40.800 -0.156 0.000 1.462 210 D HN 0.317 nan 8.370 nan 0.000 0.559 211 K N 1.908 122.465 120.400 0.262 0.000 2.362 211 K HA -0.049 4.270 4.320 -0.002 0.000 0.200 211 K C 0.139 176.788 176.600 0.081 0.000 1.046 211 K CA 0.986 57.414 56.287 0.235 0.000 0.952 211 K CB 0.369 32.965 32.500 0.159 0.000 0.753 211 K HN 0.113 nan 8.250 nan 0.000 0.466 212 D N 1.598 122.029 120.400 0.052 0.000 2.349 212 D HA 0.004 4.643 4.640 -0.002 0.000 0.214 212 D C 0.514 176.829 176.300 0.024 0.000 1.063 212 D CA 0.218 54.233 54.000 0.026 0.000 0.847 212 D CB 0.717 41.527 40.800 0.016 0.000 0.933 212 D HN 0.224 nan 8.370 nan 0.000 0.513 213 V N -0.979 118.951 119.914 0.026 0.000 2.612 213 V HA 0.296 4.415 4.120 -0.002 0.000 0.301 213 V C 0.985 177.088 176.094 0.016 0.000 1.046 213 V CA -0.591 61.723 62.300 0.023 0.000 0.946 213 V CB 2.799 34.636 31.823 0.023 0.000 1.003 213 V HN -0.277 nan 8.190 nan 0.000 0.459 214 Q N 3.256 123.065 119.800 0.015 0.000 2.013 214 Q HA 0.212 4.551 4.340 -0.002 0.000 0.195 214 Q C 1.519 177.506 176.000 -0.021 0.000 0.974 214 Q CA 1.970 57.776 55.803 0.005 0.000 0.826 214 Q CB -0.197 28.549 28.738 0.015 0.000 0.895 214 Q HN 1.030 nan 8.270 nan 0.000 0.448 215 G N -1.299 107.491 108.800 -0.016 0.000 2.766 215 G HA2 0.160 4.119 3.960 -0.002 0.000 0.206 215 G HA3 0.160 4.119 3.960 -0.002 0.000 0.206 215 G C -0.812 173.948 174.900 -0.233 0.000 2.072 215 G CA -0.337 44.708 45.100 -0.090 0.000 0.798 215 G HN 0.203 nan 8.290 nan 0.000 0.703 216 W N 0.338 121.670 121.300 0.054 0.000 2.587 216 W HA 0.670 5.329 4.660 -0.002 0.000 0.324 216 W C 0.310 176.865 176.519 0.060 0.000 1.040 216 W CA -0.360 57.012 57.345 0.045 0.000 1.222 216 W CB 2.073 31.462 29.460 -0.119 0.000 1.381 216 W HN 0.566 nan 8.180 nan 0.000 0.483 217 G N 0.428 109.444 108.800 0.360 0.000 2.816 217 G HA2 0.583 4.542 3.960 -0.002 0.000 0.288 217 G HA3 0.583 4.542 3.960 -0.002 0.000 0.288 217 G C -0.928 174.212 174.900 0.398 0.000 1.334 217 G CA -0.790 44.482 45.100 0.286 0.000 0.978 217 G HN 0.269 nan 8.290 nan 0.000 0.493 218 E N -0.509 119.857 120.200 0.277 0.000 2.343 218 E HA 0.350 4.699 4.350 -0.002 0.000 0.269 218 E C -0.347 176.344 176.600 0.151 0.000 1.047 218 E CA -0.992 55.547 56.400 0.232 0.000 0.874 218 E CB 1.579 31.365 29.700 0.144 0.000 1.033 218 E HN 0.488 nan 8.360 nan 0.000 0.409 219 N N 0.752 119.507 118.700 0.091 0.000 2.425 219 N HA 0.097 4.836 4.740 -0.002 0.000 0.268 219 N C -0.364 175.165 175.510 0.032 0.000 0.991 219 N CA -0.485 52.604 53.050 0.066 0.000 0.931 219 N CB 1.515 40.048 38.487 0.076 0.000 1.130 219 N HN 0.444 nan 8.380 nan 0.000 0.493 220 D N 2.550 122.970 120.400 0.033 0.000 2.357 220 D HA -0.117 4.522 4.640 -0.002 0.000 0.216 220 D C 1.169 177.487 176.300 0.031 0.000 0.973 220 D CA 0.913 54.928 54.000 0.026 0.000 0.912 220 D CB 0.234 41.046 40.800 0.020 0.000 0.900 220 D HN 0.562 nan 8.370 nan 0.000 0.501 221 R N -0.482 120.047 120.500 0.048 0.000 2.276 221 R HA 0.127 4.466 4.340 -0.002 0.000 0.203 221 R C 1.553 177.853 176.300 0.001 0.000 1.017 221 R CA 0.657 56.802 56.100 0.076 0.000 1.010 221 R CB 0.096 30.515 30.300 0.197 0.000 0.900 221 R HN 0.136 nan 8.270 nan 0.000 0.469 222 G N 0.500 109.274 108.800 -0.043 0.000 2.143 222 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.248 222 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.248 222 G C -0.096 174.683 174.900 -0.202 0.000 0.991 222 G CA 0.193 45.236 45.100 -0.096 0.000 0.689 222 G HN 0.172 nan 8.290 nan 0.000 0.522 223 V N -0.564 119.196 119.914 -0.257 0.000 2.808 223 V HA 0.829 4.948 4.120 -0.002 0.000 0.308 223 V C 0.839 176.720 176.094 -0.355 0.000 1.099 223 V CA 0.480 62.516 62.300 -0.439 0.000 0.920 223 V CB 1.364 32.665 31.823 -0.870 0.000 1.014 223 V HN 1.753 nan 8.190 nan 0.000 0.425 224 S N 2.946 118.342 115.700 -0.506 0.000 3.368 224 S HA -0.167 4.302 4.470 -0.002 0.000 0.632 224 S C -0.767 173.391 174.600 -0.737 0.000 2.690 224 S CA 1.412 59.276 58.200 -0.560 0.000 3.124 224 S CB -0.717 62.463 63.200 -0.034 0.000 0.317 224 S HN 0.910 nan 8.310 nan 0.000 1.617 225 F N 0.225 120.316 119.950 0.235 0.000 2.675 225 F HA 0.650 5.177 4.527 -0.001 0.000 0.324 225 F C 0.643 176.659 175.800 0.360 0.000 1.106 225 F CA 0.120 58.309 58.000 0.313 0.000 0.970 225 F CB 1.472 40.739 39.000 0.446 0.000 1.385 225 F HN 0.774 nan 8.300 nan 0.000 0.489 226 T N -0.894 113.966 114.554 0.509 0.000 2.940 226 T HA 0.846 5.196 4.350 -0.002 0.000 0.288 226 T C -1.016 173.801 174.700 0.195 0.000 1.033 226 T CA -0.617 61.600 62.100 0.195 0.000 1.033 226 T CB 1.648 70.523 68.868 0.011 0.000 1.079 226 T HN 0.498 nan 8.240 nan 0.000 0.496 227 F N -1.472 118.367 119.950 -0.186 0.000 2.599 227 F HA 0.878 5.404 4.527 -0.002 0.000 0.311 227 F C 0.062 175.693 175.800 -0.281 0.000 1.076 227 F CA -1.368 56.279 58.000 -0.588 0.000 0.937 227 F CB 1.053 39.336 39.000 -1.197 0.000 1.282 227 F HN 0.924 nan 8.300 nan 0.000 0.460 228 G N -0.127 108.617 108.800 -0.092 0.000 2.552 228 G HA2 0.521 4.480 3.960 -0.002 0.000 0.318 228 G HA3 0.521 4.480 3.960 -0.002 0.000 0.318 228 G C 0.475 175.531 174.900 0.259 0.000 1.240 228 G CA -0.677 44.495 45.100 0.120 0.000 1.002 228 G HN 1.110 nan 8.290 nan 0.000 0.493 229 A N -0.920 121.995 122.820 0.158 0.000 1.978 229 A HA -0.002 4.317 4.320 -0.002 0.000 0.220 229 A C 2.241 179.855 177.584 0.050 0.000 1.170 229 A CA 2.263 54.286 52.037 -0.023 0.000 0.636 229 A CB -0.463 18.353 19.000 -0.306 0.000 0.810 229 A HN 0.544 nan 8.150 nan 0.000 0.448 230 E N -0.959 119.260 120.200 0.032 0.000 2.072 230 E HA -0.101 4.248 4.350 -0.002 0.000 0.190 230 E C 2.187 178.825 176.600 0.063 0.000 0.982 230 E CA 0.997 57.420 56.400 0.038 0.000 0.803 230 E CB -0.805 28.904 29.700 0.014 0.000 0.755 230 E HN 0.509 nan 8.360 nan 0.000 0.453 231 V N 0.943 120.869 119.914 0.021 0.000 2.282 231 V HA -0.283 3.836 4.120 -0.002 0.000 0.249 231 V C 2.439 178.598 176.094 0.108 0.000 1.057 231 V CA 2.008 64.308 62.300 -0.001 0.000 1.032 231 V CB -0.727 30.913 31.823 -0.306 0.000 0.645 231 V HN 0.304 nan 8.190 nan 0.000 0.447 232 V N 0.155 120.171 119.914 0.170 0.000 2.261 232 V HA -0.256 3.863 4.120 -0.002 0.000 0.246 232 V C 2.728 178.966 176.094 0.241 0.000 1.047 232 V CA 2.039 64.476 62.300 0.228 0.000 1.015 232 V CB -1.248 30.775 31.823 0.333 0.000 0.642 232 V HN 0.566 nan 8.190 nan 0.000 0.446 233 A N 0.035 122.973 122.820 0.197 0.000 1.917 233 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 233 A C 2.470 180.252 177.584 0.331 0.000 1.182 233 A CA 2.500 54.677 52.037 0.234 0.000 0.633 233 A CB -0.552 18.565 19.000 0.195 0.000 0.819 233 A HN 0.447 nan 8.150 nan 0.000 0.448 234 K N -1.533 119.011 120.400 0.240 0.000 2.097 234 K HA -0.022 4.297 4.320 -0.002 0.000 0.205 234 K C 1.801 178.526 176.600 0.207 0.000 1.050 234 K CA 1.166 57.573 56.287 0.200 0.000 0.938 234 K CB -0.997 31.585 32.500 0.136 0.000 0.718 234 K HN 0.682 nan 8.250 nan 0.000 0.442 235 F N 1.269 121.279 119.950 0.099 0.000 2.102 235 F HA -0.037 4.489 4.527 -0.001 0.000 0.298 235 F C 1.824 177.702 175.800 0.130 0.000 1.105 235 F CA 1.438 59.506 58.000 0.113 0.000 1.239 235 F CB -0.213 38.815 39.000 0.047 0.000 0.991 235 F HN -0.049 nan 8.300 nan 0.000 0.474 236 L N -0.643 120.676 121.223 0.160 0.000 2.056 236 L HA -0.236 4.103 4.340 -0.002 0.000 0.207 236 L C 2.459 179.257 176.870 -0.119 0.000 1.078 236 L CA 1.660 56.500 54.840 0.000 0.000 0.749 236 L CB -1.085 40.990 42.059 0.026 0.000 0.901 236 L HN 0.188 nan 8.230 nan 0.000 0.433 237 H N -0.287 118.765 119.070 -0.031 0.000 2.321 237 H HA -0.211 4.344 4.556 -0.002 0.000 0.300 237 H C 2.335 177.576 175.328 -0.144 0.000 1.087 237 H CA 1.916 57.927 56.048 -0.063 0.000 1.319 237 H CB 0.040 29.779 29.762 -0.037 0.000 1.379 237 H HN 0.152 nan 8.280 nan 0.000 0.501 238 K N 0.010 120.344 120.400 -0.111 0.000 2.074 238 K HA -0.183 4.136 4.320 -0.002 0.000 0.209 238 K C 0.966 177.256 176.600 -0.516 0.000 1.048 238 K CA 1.636 57.707 56.287 -0.359 0.000 0.926 238 K CB 0.079 32.253 32.500 -0.543 0.000 0.713 238 K HN 0.502 nan 8.250 nan 0.000 0.444 239 H N 0.245 119.135 119.070 -0.299 0.000 2.529 239 H HA 0.062 4.618 4.556 -0.001 0.000 0.277 239 H C -0.412 174.804 175.328 -0.186 0.000 1.004 239 H CA 0.303 56.166 56.048 -0.309 0.000 1.167 239 H CB 0.416 29.834 29.762 -0.572 0.000 1.445 239 H HN 0.296 nan 8.280 nan 0.000 0.554 240 D N 1.033 121.387 120.400 -0.077 0.000 2.689 240 D HA -0.179 4.460 4.640 -0.002 0.000 0.237 240 D C -0.124 176.157 176.300 -0.032 0.000 1.148 240 D CA 0.537 54.508 54.000 -0.050 0.000 0.656 240 D CB -1.429 39.353 40.800 -0.030 0.000 1.050 240 D HN 0.385 nan 8.370 nan 0.000 0.426 241 L N -0.248 120.952 121.223 -0.039 0.000 2.313 241 L HA 0.395 4.734 4.340 -0.002 0.000 0.268 241 L C 1.412 178.283 176.870 0.002 0.000 1.010 241 L CA -0.896 53.949 54.840 0.009 0.000 0.814 241 L CB 1.140 43.233 42.059 0.056 0.000 1.304 241 L HN -0.316 nan 8.230 nan 0.000 0.441 242 D N 0.248 120.672 120.400 0.041 0.000 2.380 242 D HA 0.267 4.906 4.640 -0.002 0.000 0.212 242 D C -0.457 175.896 176.300 0.089 0.000 1.021 242 D CA 0.640 54.662 54.000 0.036 0.000 0.884 242 D CB 1.084 41.903 40.800 0.031 0.000 1.001 242 D HN 0.077 nan 8.370 nan 0.000 0.506 243 L N 0.476 121.784 121.223 0.143 0.000 2.549 243 L HA 0.397 4.736 4.340 -0.002 0.000 0.259 243 L C -1.865 175.153 176.870 0.246 0.000 0.934 243 L CA -0.519 54.437 54.840 0.192 0.000 0.865 243 L CB 2.062 44.227 42.059 0.176 0.000 1.352 243 L HN -0.226 nan 8.230 nan 0.000 0.410 244 I N 3.876 124.608 120.570 0.271 0.000 2.321 244 I HA 0.365 4.534 4.170 -0.002 0.000 0.291 244 I C -0.650 175.586 176.117 0.198 0.000 0.998 244 I CA -0.357 61.114 61.300 0.285 0.000 1.227 244 I CB 1.324 39.492 38.000 0.280 0.000 1.368 244 I HN 0.514 nan 8.210 nan 0.000 0.466 245 C N 6.556 125.931 119.300 0.125 0.000 2.264 245 C HA 0.669 5.128 4.460 -0.002 0.000 0.324 245 C C 0.352 175.347 174.990 0.008 0.000 1.267 245 C CA -0.486 58.565 59.018 0.055 0.000 1.618 245 C CB -0.063 27.680 27.740 0.005 0.000 2.278 245 C HN 0.850 nan 8.230 nan 0.000 0.499 246 R N 3.197 123.699 120.500 0.004 0.000 2.947 246 R HA 0.997 5.337 4.340 -0.002 0.000 0.253 246 R C -0.443 175.810 176.300 -0.079 0.000 1.208 246 R CA -0.475 55.596 56.100 -0.047 0.000 1.012 246 R CB 0.542 30.835 30.300 -0.011 0.000 1.267 246 R HN 0.541 nan 8.270 nan 0.000 0.473 247 A N -1.472 121.247 122.820 -0.167 0.000 3.659 247 A HA 0.580 4.899 4.320 -0.002 0.000 0.176 247 A C -0.033 177.455 177.584 -0.159 0.000 0.815 247 A CA 0.619 52.566 52.037 -0.150 0.000 1.012 247 A CB -0.483 18.423 19.000 -0.157 0.000 1.677 247 A HN 1.105 nan 8.150 nan 0.000 0.746 248 H N -1.572 117.288 119.070 -0.349 0.000 4.456 248 H HA -0.141 4.414 4.556 -0.002 0.000 0.114 248 H C 0.039 175.299 175.328 -0.114 0.000 0.650 248 H CA 2.057 57.888 56.048 -0.360 0.000 1.225 248 H CB -1.095 28.282 29.762 -0.641 0.000 0.616 248 H HN 0.588 nan 8.280 nan 0.000 0.613 249 Q N 0.515 120.218 119.800 -0.162 0.000 2.353 249 Q HA 0.587 4.927 4.340 -0.002 0.000 0.268 249 Q C -0.411 175.243 176.000 -0.575 0.000 1.045 249 Q CA -0.601 54.994 55.803 -0.346 0.000 0.811 249 Q CB 3.161 31.709 28.738 -0.316 0.000 1.305 249 Q HN 0.130 nan 8.270 nan 0.000 0.447 250 V N 2.942 122.240 119.914 -1.026 0.000 2.540 250 V HA 0.123 4.243 4.120 -0.002 0.000 0.297 250 V C 0.210 175.840 176.094 -0.773 0.000 1.024 250 V CA -0.142 61.225 62.300 -1.556 0.000 1.105 250 V CB 0.070 30.967 31.823 -1.543 0.000 0.938 250 V HN 0.550 nan 8.190 nan 0.000 0.482 251 V N 1.389 120.948 119.914 -0.593 0.000 2.735 251 V HA 0.523 4.642 4.120 -0.002 0.000 0.310 251 V C 0.713 176.660 176.094 -0.244 0.000 1.061 251 V CA -0.671 61.430 62.300 -0.331 0.000 0.913 251 V CB 1.774 33.440 31.823 -0.263 0.000 1.005 251 V HN 0.722 nan 8.190 nan 0.000 0.428 252 E N 1.162 121.248 120.200 -0.191 0.000 2.077 252 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 252 E C 0.829 177.371 176.600 -0.097 0.000 0.989 252 E CA 1.921 58.250 56.400 -0.117 0.000 0.800 252 E CB 0.258 29.899 29.700 -0.097 0.000 0.746 252 E HN 0.922 nan 8.360 nan 0.000 0.452 253 D N -1.854 118.446 120.400 -0.167 0.000 2.349 253 D HA 0.106 4.745 4.640 -0.002 0.000 0.214 253 D C 1.031 177.299 176.300 -0.053 0.000 1.063 253 D CA 0.781 54.697 54.000 -0.139 0.000 0.847 253 D CB 0.978 41.610 40.800 -0.280 0.000 0.933 253 D HN 0.355 nan 8.370 nan 0.000 0.513 254 G N 0.715 109.487 108.800 -0.047 0.000 2.284 254 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.247 254 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.247 254 G C 0.145 175.092 174.900 0.078 0.000 1.012 254 G CA 0.576 45.720 45.100 0.073 0.000 0.618 254 G HN 0.453 nan 8.290 nan 0.000 0.521 255 Y N -0.425 119.764 120.300 -0.185 0.000 2.553 255 Y HA 0.855 5.404 4.550 -0.002 0.000 0.347 255 Y C -0.727 174.947 175.900 -0.376 0.000 1.019 255 Y CA -1.403 56.487 58.100 -0.349 0.000 1.032 255 Y CB 1.526 39.564 38.460 -0.704 0.000 1.284 255 Y HN 0.274 nan 8.280 nan 0.000 0.466 256 E N 2.995 122.926 120.200 -0.449 0.000 2.343 256 E HA 0.383 4.732 4.350 -0.002 0.000 0.286 256 E C -2.032 174.429 176.600 -0.232 0.000 0.915 256 E CA -0.610 55.550 56.400 -0.400 0.000 0.784 256 E CB 1.451 30.986 29.700 -0.275 0.000 1.251 256 E HN 0.596 nan 8.360 nan 0.000 0.407 257 F N 2.955 122.902 119.950 -0.005 0.000 2.380 257 F HA 0.528 5.054 4.527 -0.001 0.000 0.325 257 F C 0.028 175.922 175.800 0.157 0.000 1.136 257 F CA -0.036 58.021 58.000 0.095 0.000 1.171 257 F CB 0.746 39.797 39.000 0.086 0.000 1.230 257 F HN 0.387 nan 8.300 nan 0.000 0.554 258 F N 0.539 120.631 119.950 0.237 0.000 2.613 258 F HA 0.573 5.099 4.527 -0.001 0.000 0.310 258 F C -0.224 175.651 175.800 0.124 0.000 1.085 258 F CA -0.983 57.083 58.000 0.111 0.000 0.945 258 F CB 1.638 40.666 39.000 0.047 0.000 1.298 258 F HN 0.654 nan 8.300 nan 0.000 0.455 259 A N 3.324 125.696 122.820 -0.746 0.000 2.519 259 A HA -0.139 4.180 4.320 -0.002 0.000 0.297 259 A C 0.690 178.189 177.584 -0.143 0.000 1.472 259 A CA 1.530 53.293 52.037 -0.457 0.000 0.739 259 A CB -2.347 16.507 19.000 -0.244 0.000 1.096 259 A HN 1.225 nan 8.150 nan 0.000 0.414 260 K N -1.835 118.484 120.400 -0.135 0.000 2.075 260 K HA -0.256 4.063 4.320 -0.002 0.000 0.144 260 K C 0.894 177.450 176.600 -0.074 0.000 1.038 260 K CA 2.104 58.336 56.287 -0.092 0.000 0.321 260 K CB -0.837 31.611 32.500 -0.087 0.000 0.709 260 K HN 0.689 nan 8.250 nan 0.000 0.762 261 R N 1.245 121.672 120.500 -0.122 0.000 2.507 261 R HA 0.162 4.501 4.340 -0.002 0.000 0.298 261 R C 1.135 177.539 176.300 0.173 0.000 0.999 261 R CA 0.304 56.295 56.100 -0.182 0.000 1.082 261 R CB 0.450 30.506 30.300 -0.406 0.000 1.246 261 R HN 0.465 nan 8.270 nan 0.000 0.553 262 Q N 0.162 120.066 119.800 0.174 0.000 2.311 262 Q HA 0.125 4.464 4.340 -0.002 0.000 0.203 262 Q C 0.484 176.660 176.000 0.293 0.000 0.954 262 Q CA 0.719 56.639 55.803 0.195 0.000 0.885 262 Q CB 0.551 29.372 28.738 0.138 0.000 0.963 262 Q HN 0.152 nan 8.270 nan 0.000 0.471 263 L N -0.267 121.187 121.223 0.384 0.000 2.388 263 L HA 0.655 4.995 4.340 -0.002 0.000 0.264 263 L C -1.652 175.438 176.870 0.368 0.000 0.998 263 L CA -0.883 54.184 54.840 0.378 0.000 0.817 263 L CB 2.344 44.666 42.059 0.438 0.000 1.338 263 L HN -0.252 nan 8.230 nan 0.000 0.414 264 V N 2.748 122.777 119.914 0.192 0.000 2.709 264 V HA 0.594 4.713 4.120 -0.002 0.000 0.308 264 V C -0.534 175.547 176.094 -0.021 0.000 1.062 264 V CA -0.099 62.178 62.300 -0.038 0.000 0.901 264 V CB 2.559 34.234 31.823 -0.247 0.000 1.003 264 V HN 0.881 nan 8.190 nan 0.000 0.425 265 T N 7.825 122.330 114.554 -0.080 0.000 2.767 265 T HA 0.619 4.968 4.350 -0.002 0.000 0.284 265 T C -0.452 174.221 174.700 -0.045 0.000 0.973 265 T CA -0.141 61.920 62.100 -0.066 0.000 0.996 265 T CB 0.799 69.605 68.868 -0.104 0.000 0.927 265 T HN 0.493 nan 8.240 nan 0.000 0.456 266 L N 3.358 124.579 121.223 -0.003 0.000 2.334 266 L HA 0.717 5.056 4.340 -0.002 0.000 0.276 266 L C -0.947 175.965 176.870 0.070 0.000 1.014 266 L CA -0.965 53.899 54.840 0.039 0.000 0.815 266 L CB 1.585 43.657 42.059 0.021 0.000 1.268 266 L HN 0.591 nan 8.230 nan 0.000 0.428 267 F N 0.682 120.576 119.950 -0.093 0.000 2.573 267 F HA 0.328 4.854 4.527 -0.002 0.000 0.316 267 F C 0.168 175.917 175.800 -0.085 0.000 1.148 267 F CA -0.152 57.768 58.000 -0.133 0.000 0.940 267 F CB 2.147 41.028 39.000 -0.198 0.000 1.214 267 F HN 0.311 nan 8.300 nan 0.000 0.448 268 S N 3.806 119.251 115.700 -0.424 0.000 2.749 268 S HA 0.432 4.901 4.470 -0.002 0.000 0.246 268 S C -0.076 174.414 174.600 -0.183 0.000 1.023 268 S CA 0.040 58.120 58.200 -0.198 0.000 1.012 268 S CB 0.624 63.728 63.200 -0.160 0.000 0.942 268 S HN 0.643 nan 8.310 nan 0.000 0.531 269 A N 3.133 125.789 122.820 -0.273 0.000 2.511 269 A HA 0.662 4.981 4.320 -0.002 0.000 0.340 269 A C -2.975 174.762 177.584 0.254 0.000 1.396 269 A CA -1.809 50.222 52.037 -0.009 0.000 0.887 269 A CB 0.267 19.241 19.000 -0.043 0.000 1.145 269 A HN 0.074 nan 8.150 nan 0.000 0.497 270 P HA 0.047 nan 4.420 nan 0.000 0.269 270 P C 0.035 177.483 177.300 0.246 0.000 1.215 270 P CA 0.120 63.344 63.100 0.207 0.000 0.780 270 P CB 0.121 31.913 31.700 0.153 0.000 0.898 271 N N -0.579 118.258 118.700 0.229 0.000 2.689 271 N HA -0.277 4.462 4.740 -0.002 0.000 0.263 271 N C -0.509 175.187 175.510 0.309 0.000 0.987 271 N CA -0.019 53.170 53.050 0.232 0.000 0.782 271 N CB -1.019 37.562 38.487 0.157 0.000 0.903 271 N HN 0.481 nan 8.380 nan 0.000 0.547 272 Y N 1.254 121.704 120.300 0.251 0.000 2.865 272 Y HA -0.138 4.411 4.550 -0.001 0.000 0.338 272 Y C 1.558 177.634 175.900 0.292 0.000 1.269 272 Y CA 0.041 58.309 58.100 0.279 0.000 1.585 272 Y CB -0.236 38.349 38.460 0.207 0.000 1.224 272 Y HN 0.530 nan 8.280 nan 0.000 0.554 273 C N 3.223 122.518 119.300 -0.008 0.000 3.995 273 C HA -0.184 4.275 4.460 -0.002 0.000 0.295 273 C C 1.471 176.439 174.990 -0.036 0.000 1.484 273 C CA 0.352 59.300 59.018 -0.117 0.000 2.047 273 C CB -2.619 24.907 27.740 -0.356 0.000 1.292 273 C HN 2.408 nan 8.230 nan 0.000 0.735 274 G N -0.405 108.425 108.800 0.050 0.000 2.187 274 G HA2 -0.304 3.655 3.960 -0.002 0.000 0.261 274 G HA3 -0.304 3.655 3.960 -0.002 0.000 0.261 274 G C 0.360 175.253 174.900 -0.012 0.000 1.000 274 G CA 1.000 46.121 45.100 0.035 0.000 0.718 274 G HN 0.901 nan 8.290 nan 0.000 0.519 275 E N -1.730 118.455 120.200 -0.024 0.000 2.539 275 E HA 0.392 4.741 4.350 -0.002 0.000 0.215 275 E C 0.004 176.361 176.600 -0.404 0.000 0.965 275 E CA -0.208 56.062 56.400 -0.216 0.000 1.019 275 E CB 0.533 30.043 29.700 -0.318 0.000 1.059 275 E HN 0.446 nan 8.360 nan 0.000 0.496 276 F N 0.407 120.349 119.950 -0.013 0.000 2.603 276 F HA 0.366 4.892 4.527 -0.002 0.000 0.317 276 F C -0.369 175.447 175.800 0.027 0.000 1.066 276 F CA -1.212 56.794 58.000 0.010 0.000 0.941 276 F CB 1.560 40.586 39.000 0.043 0.000 1.291 276 F HN -0.299 nan 8.300 nan 0.000 0.472 277 D N 2.611 123.130 120.400 0.198 0.000 2.460 277 D HA 0.234 4.873 4.640 -0.002 0.000 0.232 277 D C -1.044 175.328 176.300 0.120 0.000 1.079 277 D CA -0.185 53.893 54.000 0.129 0.000 0.864 277 D CB 0.693 41.534 40.800 0.067 0.000 1.048 277 D HN 0.593 nan 8.370 nan 0.000 0.523 278 N N -0.300 118.476 118.700 0.126 0.000 2.396 278 N HA 0.559 5.298 4.740 -0.002 0.000 0.275 278 N C -1.077 174.492 175.510 0.097 0.000 1.218 278 N CA -0.777 52.319 53.050 0.076 0.000 0.812 278 N CB 1.779 40.280 38.487 0.024 0.000 1.592 278 N HN 0.116 nan 8.380 nan 0.000 0.480 279 A N 0.327 123.190 122.820 0.072 0.000 2.257 279 A HA 0.779 5.098 4.320 -0.002 0.000 0.289 279 A C 0.567 178.227 177.584 0.127 0.000 1.095 279 A CA -0.098 51.995 52.037 0.093 0.000 0.836 279 A CB 0.176 19.219 19.000 0.072 0.000 1.111 279 A HN 0.795 nan 8.150 nan 0.000 0.497 280 G N -1.504 107.372 108.800 0.128 0.000 2.434 280 G HA2 0.708 4.667 3.960 -0.002 0.000 0.330 280 G HA3 0.708 4.667 3.960 -0.002 0.000 0.330 280 G C -0.411 174.554 174.900 0.109 0.000 1.155 280 G CA 0.144 45.316 45.100 0.121 0.000 0.917 280 G HN 1.601 nan 8.290 nan 0.000 0.493 281 A N 0.673 123.555 122.820 0.102 0.000 2.566 281 A HA 0.830 5.149 4.320 -0.002 0.000 0.292 281 A C -0.436 177.190 177.584 0.071 0.000 1.112 281 A CA -0.703 51.408 52.037 0.124 0.000 0.707 281 A CB 1.782 20.918 19.000 0.227 0.000 1.302 281 A HN 1.399 nan 8.150 nan 0.000 0.409 282 M N 0.486 120.122 119.600 0.061 0.000 2.530 282 M HA 0.795 5.274 4.480 -0.002 0.000 0.307 282 M C -1.018 175.255 176.300 -0.045 0.000 1.161 282 M CA -0.469 54.819 55.300 -0.020 0.000 0.903 282 M CB 2.067 34.623 32.600 -0.073 0.000 1.711 282 M HN 0.716 nan 8.290 nan 0.000 0.451 283 M N 2.866 122.372 119.600 -0.157 0.000 2.129 283 M HA 0.451 4.930 4.480 -0.002 0.000 0.348 283 M C -1.316 174.770 176.300 -0.357 0.000 1.116 283 M CA -0.141 54.898 55.300 -0.435 0.000 1.022 283 M CB 1.580 33.902 32.600 -0.463 0.000 1.599 283 M HN 0.923 nan 8.290 nan 0.000 0.449 284 S N 3.665 119.142 115.700 -0.370 0.000 2.499 284 S HA 0.538 5.007 4.470 -0.002 0.000 0.279 284 S C -0.681 173.759 174.600 -0.268 0.000 1.219 284 S CA -0.791 57.242 58.200 -0.278 0.000 1.062 284 S CB 1.285 64.354 63.200 -0.217 0.000 0.978 284 S HN 0.580 nan 8.310 nan 0.000 0.489 285 V N 4.248 124.036 119.914 -0.210 0.000 2.350 285 V HA 0.277 4.396 4.120 -0.002 0.000 0.285 285 V C -0.035 175.982 176.094 -0.128 0.000 1.014 285 V CA -1.016 61.187 62.300 -0.162 0.000 0.831 285 V CB 1.182 32.922 31.823 -0.138 0.000 1.000 285 V HN 0.945 nan 8.190 nan 0.000 0.433 286 D N 2.979 123.314 120.400 -0.108 0.000 2.433 286 D HA 0.147 4.786 4.640 -0.002 0.000 0.255 286 D C 0.961 177.222 176.300 -0.065 0.000 1.226 286 D CA -0.542 53.408 54.000 -0.084 0.000 1.015 286 D CB 0.931 41.688 40.800 -0.073 0.000 1.091 286 D HN 0.348 nan 8.370 nan 0.000 0.527 287 E N -1.240 118.929 120.200 -0.052 0.000 2.130 287 E HA -0.154 4.195 4.350 -0.002 0.000 0.196 287 E C 1.703 178.283 176.600 -0.035 0.000 0.998 287 E CA 2.310 58.686 56.400 -0.039 0.000 0.806 287 E CB -0.454 29.227 29.700 -0.031 0.000 0.738 287 E HN 0.727 nan 8.360 nan 0.000 0.459 288 T N -1.984 112.549 114.554 -0.035 0.000 3.129 288 T HA 0.169 4.518 4.350 -0.002 0.000 0.251 288 T C 0.789 175.469 174.700 -0.033 0.000 1.117 288 T CA -0.071 62.011 62.100 -0.030 0.000 1.034 288 T CB -0.260 68.592 68.868 -0.027 0.000 0.968 288 T HN 0.211 nan 8.240 nan 0.000 0.526 289 L N -1.123 120.075 121.223 -0.042 0.000 3.938 289 L HA -0.110 4.229 4.340 -0.002 0.000 0.405 289 L C 0.156 176.997 176.870 -0.048 0.000 1.202 289 L CA -0.070 54.743 54.840 -0.044 0.000 0.920 289 L CB -2.147 39.894 42.059 -0.030 0.000 2.054 289 L HN 0.446 nan 8.230 nan 0.000 0.815 290 M N 1.108 120.674 119.600 -0.057 0.000 2.105 290 M HA 0.392 4.871 4.480 -0.002 0.000 0.350 290 M C 0.177 176.417 176.300 -0.100 0.000 1.308 290 M CA 0.287 55.550 55.300 -0.062 0.000 1.108 290 M CB 0.688 33.256 32.600 -0.054 0.000 1.622 290 M HN 0.240 nan 8.290 nan 0.000 0.468 291 C N 4.030 123.263 119.300 -0.111 0.000 2.388 291 C HA 0.875 5.334 4.460 -0.002 0.000 0.362 291 C C 0.109 174.936 174.990 -0.272 0.000 1.266 291 C CA -0.533 58.357 59.018 -0.214 0.000 2.028 291 C CB -0.238 27.395 27.740 -0.180 0.000 2.440 291 C HN 0.952 nan 8.230 nan 0.000 0.547 292 S N 1.494 116.933 115.700 -0.435 0.000 2.618 292 S HA 0.851 5.320 4.470 -0.002 0.000 0.277 292 S C -1.271 172.912 174.600 -0.695 0.000 1.138 292 S CA -0.632 57.329 58.200 -0.399 0.000 0.844 292 S CB 1.008 64.098 63.200 -0.184 0.000 1.127 292 S HN 0.460 nan 8.310 nan 0.000 0.474 293 F N 0.575 120.399 119.950 -0.209 0.000 2.495 293 F HA 0.650 5.176 4.527 -0.002 0.000 0.327 293 F C -0.048 175.654 175.800 -0.165 0.000 1.103 293 F CA -0.506 57.328 58.000 -0.276 0.000 0.949 293 F CB 2.198 40.819 39.000 -0.632 0.000 1.142 293 F HN 0.453 nan 8.300 nan 0.000 0.457 294 Q N 3.111 122.939 119.800 0.046 0.000 2.340 294 Q HA 0.646 4.985 4.340 -0.002 0.000 0.268 294 Q C -0.927 175.116 176.000 0.071 0.000 1.031 294 Q CA -0.324 55.502 55.803 0.038 0.000 0.804 294 Q CB 2.750 31.493 28.738 0.009 0.000 1.286 294 Q HN 0.544 nan 8.270 nan 0.000 0.448 295 I N 1.984 122.591 120.570 0.061 0.000 2.562 295 I HA 0.425 4.594 4.170 -0.002 0.000 0.301 295 I C -0.801 175.342 176.117 0.042 0.000 1.003 295 I CA -1.044 60.305 61.300 0.081 0.000 1.127 295 I CB 1.429 39.490 38.000 0.102 0.000 1.304 295 I HN 0.333 nan 8.210 nan 0.000 0.446 296 L N 6.163 127.428 121.223 0.069 0.000 2.345 296 L HA 0.431 4.770 4.340 -0.002 0.000 0.274 296 L C -0.701 176.215 176.870 0.077 0.000 0.999 296 L CA -0.474 54.411 54.840 0.075 0.000 0.849 296 L CB 1.157 43.290 42.059 0.124 0.000 1.220 296 L HN 0.563 nan 8.230 nan 0.000 0.422 297 K N 5.767 126.199 120.400 0.053 0.000 2.274 297 K HA 0.548 4.867 4.320 -0.002 0.000 0.262 297 K C -2.405 174.233 176.600 0.064 0.000 0.961 297 K CA -1.555 54.766 56.287 0.056 0.000 0.833 297 K CB 1.808 34.329 32.500 0.035 0.000 1.102 297 K HN 0.294 nan 8.250 nan 0.000 0.436 298 P HA 0.050 nan 4.420 nan 0.000 0.268 298 P C -1.027 176.308 177.300 0.057 0.000 1.204 298 P CA -0.254 62.891 63.100 0.076 0.000 0.768 298 P CB 0.957 32.706 31.700 0.083 0.000 0.842 299 A N 2.942 125.795 122.820 0.055 0.000 2.406 299 A HA 0.337 4.656 4.320 -0.002 0.000 0.243 299 A C 0.435 178.042 177.584 0.038 0.000 1.082 299 A CA -0.302 51.761 52.037 0.043 0.000 0.786 299 A CB -0.039 18.988 19.000 0.045 0.000 1.029 299 A HN 0.654 nan 8.150 nan 0.000 0.495 300 D N 0.000 120.418 120.400 0.030 0.000 6.856 300 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 300 D CA 0.000 54.015 54.000 0.025 0.000 0.868 300 D CB 0.000 40.813 40.800 0.021 0.000 0.688 300 D HN 0.000 nan 8.370 nan 0.000 0.683