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 3e4r_1_A DATA FIRST_RESID 25 DATA SEQUENCE AAEPAQLRIG YQKAVSSLVL AKQHRLLEQR FPRTKITWVE FPAGPQLLEA DATA SEQUENCE LNVGSIDLGG AGDIPPLFAQ AAGADLLYVG WVPPTPKAET ILVPSKSALR DATA SEQUENCE TVADLKGKRI AFQKGSSAHN LLLRVLAKSG LSMRDITPLY LSPANARAAF DATA SEQUENCE AAGQVDAWAI WDPWYSALTL DGSARLLANG EGLGLTGGFF LSSRRYATAW DATA SEQUENCE GPFVQQVMGT LNQADGLLER DRAGSIKTLA QVSGLPPAVV ERTLAHRPPA DATA SEQUENCE SVQPLSAQVI KAQQATADLF YAQRLLPKRV LVAPAVWRAP D 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.652 177.584 0.114 0.000 1.274 25 A CA 0.000 52.092 52.037 0.091 0.000 0.836 25 A CB 0.000 19.061 19.000 0.102 0.000 0.831 26 A N 2.071 124.972 122.820 0.135 0.000 2.462 26 A HA 0.631 4.951 4.320 -0.000 0.000 0.243 26 A C 0.244 177.943 177.584 0.191 0.000 1.076 26 A CA 0.398 52.535 52.037 0.167 0.000 0.773 26 A CB 0.134 19.271 19.000 0.228 0.000 1.010 26 A HN 0.797 nan 8.150 nan 0.000 0.493 27 E N 1.418 121.577 120.200 -0.069 0.000 2.369 27 E HA 0.493 4.843 4.350 -0.000 0.000 0.270 27 E C -2.653 173.245 176.600 -1.169 0.000 0.909 27 E CA -2.015 54.083 56.400 -0.504 0.000 0.775 27 E CB 1.851 31.379 29.700 -0.286 0.000 1.270 27 E HN 0.529 nan 8.360 nan 0.000 0.445 28 P HA 0.004 nan 4.420 nan 0.000 0.272 28 P C -0.220 176.546 177.300 -0.890 0.000 1.223 28 P CA 0.080 62.030 63.100 -1.917 0.000 0.784 28 P CB 0.866 31.268 31.700 -2.163 0.000 0.923 29 A N 1.513 124.023 122.820 -0.515 0.000 2.015 29 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 29 A C 1.116 178.564 177.584 -0.226 0.000 1.163 29 A CA 1.377 53.250 52.037 -0.273 0.000 0.646 29 A CB -0.477 18.436 19.000 -0.145 0.000 0.806 29 A HN 0.692 nan 8.150 nan 0.000 0.448 30 Q N -1.424 118.228 119.800 -0.248 0.000 2.377 30 Q HA 0.561 4.901 4.340 -0.000 0.000 0.279 30 Q C -2.318 173.608 176.000 -0.123 0.000 1.049 30 Q CA -0.773 54.941 55.803 -0.147 0.000 0.825 30 Q CB 1.815 30.507 28.738 -0.077 0.000 1.401 30 Q HN 0.267 nan 8.270 nan 0.000 0.404 31 L N 3.357 124.517 121.223 -0.104 0.000 2.377 31 L HA 0.520 4.859 4.340 -0.000 0.000 0.270 31 L C -1.415 175.344 176.870 -0.185 0.000 0.991 31 L CA -0.048 54.719 54.840 -0.121 0.000 0.851 31 L CB 1.318 43.369 42.059 -0.014 0.000 1.218 31 L HN 0.570 nan 8.230 nan 0.000 0.420 32 R N 5.975 126.356 120.500 -0.199 0.000 2.205 32 R HA 0.480 4.820 4.340 -0.000 0.000 0.342 32 R C -0.666 175.533 176.300 -0.169 0.000 1.058 32 R CA -0.321 55.693 56.100 -0.143 0.000 0.904 32 R CB 1.039 31.296 30.300 -0.071 0.000 1.089 32 R HN 0.672 nan 8.270 nan 0.000 0.471 33 I N 1.561 122.015 120.570 -0.195 0.000 2.378 33 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 33 I C 0.057 176.231 176.117 0.095 0.000 0.992 33 I CA -0.472 60.717 61.300 -0.186 0.000 1.154 33 I CB 1.417 39.117 38.000 -0.501 0.000 1.315 33 I HN 0.595 nan 8.210 nan 0.000 0.448 34 G N 6.315 115.251 108.800 0.226 0.000 2.444 34 G HA2 0.426 4.385 3.960 -0.000 0.000 0.268 34 G HA3 0.426 4.385 3.960 -0.000 0.000 0.268 34 G C -1.391 173.846 174.900 0.560 0.000 1.203 34 G CA -0.170 45.229 45.100 0.497 0.000 0.835 34 G HN 0.741 nan 8.290 nan 0.000 0.543 35 Y N -1.412 119.162 120.300 0.456 0.000 2.638 35 Y HA 0.663 5.213 4.550 -0.000 0.000 0.335 35 Y C -0.768 175.302 175.900 0.282 0.000 1.155 35 Y CA -1.600 56.713 58.100 0.354 0.000 1.046 35 Y CB 1.017 39.775 38.460 0.497 0.000 1.303 35 Y HN 0.486 nan 8.280 nan 0.000 0.460 36 Q N 2.085 121.897 119.800 0.021 0.000 2.316 36 Q HA 0.389 4.729 4.340 -0.000 0.000 0.264 36 Q C 0.149 176.152 176.000 0.006 0.000 0.987 36 Q CA -1.006 54.757 55.803 -0.066 0.000 0.852 36 Q CB 2.655 31.410 28.738 0.029 0.000 1.287 36 Q HN 0.797 nan 8.270 nan 0.000 0.448 37 K N 1.187 121.547 120.400 -0.068 0.000 2.211 37 K HA -0.186 4.134 4.320 -0.000 0.000 0.204 37 K C 1.660 178.321 176.600 0.102 0.000 1.047 37 K CA 1.284 57.622 56.287 0.086 0.000 0.935 37 K CB -0.041 32.483 32.500 0.041 0.000 0.728 37 K HN 0.688 nan 8.250 nan 0.000 0.452 38 A N 1.075 123.975 122.820 0.134 0.000 2.070 38 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 38 A C 1.049 178.686 177.584 0.087 0.000 1.159 38 A CA 0.801 52.927 52.037 0.149 0.000 0.656 38 A CB -0.085 19.113 19.000 0.329 0.000 0.800 38 A HN 0.044 nan 8.150 nan 0.000 0.453 39 V N 1.203 121.167 119.914 0.084 0.000 2.299 39 V HA 0.102 4.222 4.120 -0.000 0.000 0.255 39 V C 1.199 177.326 176.094 0.054 0.000 1.100 39 V CA 0.282 62.620 62.300 0.064 0.000 0.938 39 V CB 0.154 32.027 31.823 0.083 0.000 1.139 39 V HN 0.444 nan 8.190 nan 0.000 0.490 40 S N 3.386 119.093 115.700 0.013 0.000 2.374 40 S HA -0.219 4.251 4.470 -0.000 0.000 0.227 40 S C 2.257 176.817 174.600 -0.067 0.000 1.037 40 S CA 1.960 60.143 58.200 -0.030 0.000 1.024 40 S CB -0.162 63.015 63.200 -0.038 0.000 0.861 40 S HN 0.995 nan 8.310 nan 0.000 0.456 41 S N 1.863 117.536 115.700 -0.045 0.000 2.399 41 S HA -0.010 4.460 4.470 -0.000 0.000 0.231 41 S C 1.790 176.331 174.600 -0.098 0.000 1.022 41 S CA 0.896 59.055 58.200 -0.068 0.000 0.983 41 S CB -0.662 62.526 63.200 -0.020 0.000 0.803 41 S HN 0.455 nan 8.310 nan 0.000 0.480 42 L N 0.848 122.044 121.223 -0.045 0.000 2.072 42 L HA 0.003 4.343 4.340 -0.000 0.000 0.205 42 L C 2.748 179.293 176.870 -0.541 0.000 1.079 42 L CA 0.776 55.523 54.840 -0.155 0.000 0.752 42 L CB -0.802 41.343 42.059 0.143 0.000 0.906 42 L HN 0.217 nan 8.230 nan 0.000 0.436 43 V N 0.579 120.307 119.914 -0.309 0.000 2.282 43 V HA -0.333 3.787 4.120 -0.000 0.000 0.249 43 V C 2.454 178.301 176.094 -0.413 0.000 1.057 43 V CA 1.954 64.055 62.300 -0.332 0.000 1.032 43 V CB -0.425 31.334 31.823 -0.107 0.000 0.645 43 V HN 0.344 nan 8.190 nan 0.000 0.447 44 L N -0.288 120.715 121.223 -0.367 0.000 2.056 44 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 44 L C 2.749 179.299 176.870 -0.534 0.000 1.078 44 L CA 1.484 56.018 54.840 -0.510 0.000 0.749 44 L CB -0.858 40.893 42.059 -0.513 0.000 0.901 44 L HN 0.358 nan 8.230 nan 0.000 0.433 45 A N 0.193 122.774 122.820 -0.399 0.000 1.917 45 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 45 A C 2.402 179.796 177.584 -0.317 0.000 1.182 45 A CA 2.213 54.108 52.037 -0.238 0.000 0.633 45 A CB -0.499 18.469 19.000 -0.053 0.000 0.819 45 A HN 0.361 nan 8.150 nan 0.000 0.448 46 K N -1.175 118.729 120.400 -0.826 0.000 1.985 46 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 46 K C 2.376 178.732 176.600 -0.407 0.000 1.047 46 K CA 1.512 57.177 56.287 -1.037 0.000 0.932 46 K CB -0.244 31.253 32.500 -1.671 0.000 0.716 46 K HN 0.430 nan 8.250 nan 0.000 0.439 47 Q N 0.455 120.064 119.800 -0.319 0.000 2.124 47 Q HA -0.178 4.161 4.340 -0.000 0.000 0.202 47 Q C 1.532 177.584 176.000 0.088 0.000 0.977 47 Q CA 1.704 57.451 55.803 -0.093 0.000 0.850 47 Q CB -0.122 28.585 28.738 -0.052 0.000 0.901 47 Q HN 0.617 nan 8.270 nan 0.000 0.429 48 H N -0.327 118.676 119.070 -0.111 0.000 2.547 48 H HA 0.153 4.709 4.556 -0.000 0.000 0.266 48 H C -0.027 175.285 175.328 -0.027 0.000 0.988 48 H CA -0.201 55.811 56.048 -0.060 0.000 1.147 48 H CB 0.336 30.064 29.762 -0.056 0.000 1.365 48 H HN 0.180 nan 8.280 nan 0.000 0.589 49 R N 0.438 120.999 120.500 0.102 0.000 3.333 49 R HA -0.196 4.144 4.340 -0.000 0.000 0.256 49 R C 0.679 177.059 176.300 0.134 0.000 1.010 49 R CA -0.002 56.172 56.100 0.122 0.000 0.680 49 R CB -2.041 28.315 30.300 0.092 0.000 1.102 49 R HN 0.400 nan 8.270 nan 0.000 0.440 50 L N -0.408 120.901 121.223 0.144 0.000 2.093 50 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 50 L C 2.383 179.321 176.870 0.115 0.000 1.085 50 L CA 1.476 56.382 54.840 0.109 0.000 0.755 50 L CB -0.282 41.834 42.059 0.095 0.000 0.904 50 L HN 0.349 nan 8.230 nan 0.000 0.435 51 L N -0.672 120.683 121.223 0.222 0.000 2.131 51 L HA -0.130 4.210 4.340 -0.000 0.000 0.206 51 L C 2.479 179.511 176.870 0.271 0.000 1.087 51 L CA 0.789 55.797 54.840 0.279 0.000 0.767 51 L CB -0.348 41.889 42.059 0.297 0.000 0.917 51 L HN 0.174 nan 8.230 nan 0.000 0.441 52 E N 0.177 120.505 120.200 0.215 0.000 2.085 52 E HA -0.248 4.101 4.350 -0.000 0.000 0.194 52 E C 2.223 178.881 176.600 0.097 0.000 0.994 52 E CA 1.191 57.690 56.400 0.165 0.000 0.801 52 E CB -0.150 29.634 29.700 0.141 0.000 0.743 52 E HN 0.447 nan 8.360 nan 0.000 0.453 53 Q N -0.077 119.755 119.800 0.054 0.000 2.084 53 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 53 Q C 2.314 178.267 176.000 -0.078 0.000 0.978 53 Q CA 1.025 56.825 55.803 -0.004 0.000 0.844 53 Q CB -0.098 28.634 28.738 -0.010 0.000 0.898 53 Q HN 0.108 nan 8.270 nan 0.000 0.426 54 R N -0.175 120.216 120.500 -0.182 0.000 2.119 54 R HA -0.020 4.319 4.340 -0.000 0.000 0.222 54 R C -0.106 175.840 176.300 -0.590 0.000 1.088 54 R CA 0.687 56.493 56.100 -0.490 0.000 0.984 54 R CB 0.370 30.173 30.300 -0.829 0.000 0.884 54 R HN 0.118 nan 8.270 nan 0.000 0.447 55 F N 1.084 121.073 119.950 0.064 0.000 2.449 55 F HA 0.344 4.870 4.527 -0.000 0.000 0.329 55 F C -1.613 174.223 175.800 0.061 0.000 1.245 55 F CA -2.518 55.540 58.000 0.097 0.000 1.193 55 F CB 1.626 40.746 39.000 0.201 0.000 1.425 55 F HN -0.046 nan 8.300 nan 0.000 0.544 56 P HA -0.084 nan 4.420 nan 0.000 0.230 56 P C 0.906 178.253 177.300 0.078 0.000 1.158 56 P CA 0.990 64.146 63.100 0.093 0.000 0.769 56 P CB 0.254 31.984 31.700 0.050 0.000 0.807 57 R N -0.883 119.669 120.500 0.086 0.000 2.359 57 R HA 0.198 4.538 4.340 -0.000 0.000 0.231 57 R C 0.115 176.402 176.300 -0.022 0.000 0.913 57 R CA 0.294 56.410 56.100 0.026 0.000 1.075 57 R CB 0.193 30.501 30.300 0.014 0.000 1.087 57 R HN 0.076 nan 8.270 nan 0.000 0.515 58 T N 0.771 115.336 114.554 0.019 0.000 2.792 58 T HA 0.173 4.522 4.350 -0.000 0.000 0.280 58 T C -0.568 174.129 174.700 -0.004 0.000 0.990 58 T CA -0.697 61.366 62.100 -0.061 0.000 0.960 58 T CB 2.169 70.983 68.868 -0.091 0.000 0.939 58 T HN -0.044 nan 8.240 nan 0.000 0.439 59 K N 4.216 124.591 120.400 -0.042 0.000 2.378 59 K HA 0.158 4.478 4.320 -0.000 0.000 0.288 59 K C -0.441 176.145 176.600 -0.023 0.000 1.057 59 K CA -0.306 55.972 56.287 -0.015 0.000 0.971 59 K CB 0.186 32.672 32.500 -0.024 0.000 0.975 59 K HN 0.420 nan 8.250 nan 0.000 0.475 60 I N 4.345 124.920 120.570 0.008 0.000 2.315 60 I HA 0.140 4.310 4.170 -0.000 0.000 0.291 60 I C -0.055 176.038 176.117 -0.039 0.000 1.006 60 I CA -0.319 60.953 61.300 -0.046 0.000 1.265 60 I CB 1.288 39.295 38.000 0.011 0.000 1.387 60 I HN 0.509 nan 8.210 nan 0.000 0.475 61 T N 5.878 120.360 114.554 -0.120 0.000 2.892 61 T HA 0.302 4.652 4.350 -0.000 0.000 0.311 61 T C -0.700 173.967 174.700 -0.054 0.000 1.033 61 T CA -0.397 61.690 62.100 -0.022 0.000 0.991 61 T CB 0.344 69.208 68.868 -0.008 0.000 0.981 61 T HN 0.296 nan 8.240 nan 0.000 0.457 62 W N 2.718 124.049 121.300 0.051 0.000 2.316 62 W HA 0.547 5.206 4.660 -0.001 0.000 0.311 62 W C -0.347 176.291 176.519 0.198 0.000 1.217 62 W CA -0.561 56.841 57.345 0.096 0.000 1.199 62 W CB 0.868 30.283 29.460 -0.074 0.000 1.202 62 W HN 0.274 nan 8.180 nan 0.000 0.528 63 V N 3.551 123.761 119.914 0.493 0.000 2.444 63 V HA 0.183 4.303 4.120 -0.000 0.000 0.294 63 V C -0.068 176.075 176.094 0.083 0.000 1.022 63 V CA -1.344 61.083 62.300 0.211 0.000 0.850 63 V CB 1.295 33.178 31.823 0.100 0.000 0.992 63 V HN 0.485 nan 8.190 nan 0.000 0.426 64 E N 3.411 123.486 120.200 -0.208 0.000 2.331 64 E HA 0.514 4.864 4.350 -0.000 0.000 0.272 64 E C -1.667 174.508 176.600 -0.707 0.000 1.036 64 E CA -0.299 55.769 56.400 -0.553 0.000 0.864 64 E CB 0.915 30.363 29.700 -0.419 0.000 1.035 64 E HN 0.496 nan 8.360 nan 0.000 0.408 65 F N 3.584 123.417 119.950 -0.195 0.000 2.563 65 F HA 0.307 4.835 4.527 0.000 0.000 0.316 65 F C -1.634 174.146 175.800 -0.034 0.000 1.076 65 F CA -2.046 55.911 58.000 -0.072 0.000 0.921 65 F CB 1.722 40.694 39.000 -0.047 0.000 1.209 65 F HN 0.407 nan 8.300 nan 0.000 0.462 66 P HA 0.045 nan 4.420 nan 0.000 0.218 66 P C -0.260 177.211 177.300 0.286 0.000 1.149 66 P CA 1.264 64.487 63.100 0.204 0.000 0.817 66 P CB 0.433 32.233 31.700 0.167 0.000 0.785 67 A N -2.138 120.838 122.820 0.260 0.000 2.524 67 A HA 0.594 4.913 4.320 -0.000 0.000 0.303 67 A C 1.392 179.031 177.584 0.092 0.000 1.195 67 A CA -0.008 52.180 52.037 0.252 0.000 0.651 67 A CB -0.099 19.139 19.000 0.396 0.000 1.323 67 A HN 0.017 nan 8.150 nan 0.000 0.479 68 G N -0.299 108.494 108.800 -0.012 0.000 2.414 68 G HA2 0.069 4.028 3.960 -0.000 0.000 0.215 68 G HA3 0.069 4.028 3.960 -0.000 0.000 0.215 68 G C -0.816 174.019 174.900 -0.108 0.000 1.188 68 G CA 1.630 46.667 45.100 -0.106 0.000 0.783 68 G HN 0.520 nan 8.290 nan 0.000 0.537 69 P HA -0.084 nan 4.420 nan 0.000 0.216 69 P C 1.749 179.005 177.300 -0.074 0.000 1.150 69 P CA 1.252 64.311 63.100 -0.067 0.000 0.837 69 P CB 0.030 31.700 31.700 -0.050 0.000 0.786 70 Q N -0.789 118.991 119.800 -0.033 0.000 2.050 70 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 70 Q C 2.175 178.016 176.000 -0.265 0.000 0.980 70 Q CA 1.229 57.033 55.803 0.001 0.000 0.840 70 Q CB -1.251 27.599 28.738 0.186 0.000 0.898 70 Q HN 0.215 nan 8.270 nan 0.000 0.424 71 L N -0.210 120.703 121.223 -0.516 0.000 2.017 71 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 71 L C 1.835 178.294 176.870 -0.684 0.000 1.073 71 L CA 1.068 55.196 54.840 -1.185 0.000 0.745 71 L CB -0.204 41.445 42.059 -0.684 0.000 0.894 71 L HN 0.283 nan 8.230 nan 0.000 0.432 72 L N -0.140 120.862 121.223 -0.368 0.000 2.012 72 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 72 L C 2.764 179.520 176.870 -0.190 0.000 1.073 72 L CA 1.684 56.379 54.840 -0.241 0.000 0.748 72 L CB -1.443 40.523 42.059 -0.156 0.000 0.891 72 L HN 0.416 nan 8.230 nan 0.000 0.431 73 E N -0.133 119.974 120.200 -0.155 0.000 2.085 73 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 73 E C 2.204 178.750 176.600 -0.090 0.000 0.994 73 E CA 1.435 57.783 56.400 -0.088 0.000 0.801 73 E CB -0.114 29.563 29.700 -0.038 0.000 0.743 73 E HN 0.467 nan 8.360 nan 0.000 0.453 74 A N 1.059 123.781 122.820 -0.163 0.000 1.930 74 A HA -0.123 4.196 4.320 -0.000 0.000 0.217 74 A C 2.263 179.782 177.584 -0.108 0.000 1.175 74 A CA 1.123 53.103 52.037 -0.095 0.000 0.627 74 A CB -0.541 18.388 19.000 -0.118 0.000 0.815 74 A HN 0.240 nan 8.150 nan 0.000 0.443 75 L N 0.390 121.498 121.223 -0.191 0.000 2.083 75 L HA -0.143 4.196 4.340 -0.000 0.000 0.209 75 L C 1.965 178.778 176.870 -0.096 0.000 1.083 75 L CA 2.497 57.248 54.840 -0.148 0.000 0.752 75 L CB -0.649 41.299 42.059 -0.185 0.000 0.899 75 L HN 0.466 nan 8.230 nan 0.000 0.433 76 N N -0.661 117.986 118.700 -0.089 0.000 2.244 76 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 76 N C 1.537 177.027 175.510 -0.034 0.000 1.016 76 N CA 1.505 54.520 53.050 -0.058 0.000 0.866 76 N CB -0.084 38.373 38.487 -0.050 0.000 0.980 76 N HN 0.393 nan 8.380 nan 0.000 0.430 77 V N -3.703 116.196 119.914 -0.025 0.000 3.623 77 V HA 0.464 4.584 4.120 -0.000 0.000 0.271 77 V C 1.223 177.316 176.094 -0.001 0.000 1.248 77 V CA 0.473 62.770 62.300 -0.006 0.000 1.156 77 V CB -0.508 31.319 31.823 0.007 0.000 0.870 77 V HN 0.275 nan 8.190 nan 0.000 0.453 78 G N 0.435 109.228 108.800 -0.013 0.000 2.143 78 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.249 78 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.249 78 G C 0.762 175.663 174.900 0.001 0.000 0.981 78 G CA 0.621 45.715 45.100 -0.010 0.000 0.665 78 G HN 0.628 nan 8.290 nan 0.000 0.528 79 S N -0.372 115.341 115.700 0.022 0.000 2.423 79 S HA 0.231 4.701 4.470 -0.000 0.000 0.231 79 S C 1.282 175.923 174.600 0.069 0.000 1.014 79 S CA 1.251 59.491 58.200 0.066 0.000 0.965 79 S CB -0.180 63.107 63.200 0.144 0.000 0.785 79 S HN 1.198 nan 8.310 nan 0.000 0.495 80 I N -1.186 119.398 120.570 0.024 0.000 3.174 80 I HA 0.584 4.753 4.170 -0.000 0.000 0.313 80 I C -0.647 175.393 176.117 -0.129 0.000 1.155 80 I CA -1.076 60.207 61.300 -0.029 0.000 0.977 80 I CB 2.209 40.229 38.000 0.033 0.000 1.248 80 I HN -0.020 nan 8.210 nan 0.000 0.453 81 D N 0.865 121.117 120.400 -0.247 0.000 2.500 81 D HA 0.342 4.981 4.640 -0.000 0.000 0.218 81 D C -0.206 175.893 176.300 -0.334 0.000 1.140 81 D CA -0.007 53.783 54.000 -0.350 0.000 0.830 81 D CB 0.970 41.353 40.800 -0.695 0.000 1.055 81 D HN 0.379 nan 8.370 nan 0.000 0.512 82 L N 0.032 121.104 121.223 -0.252 0.000 2.466 82 L HA 0.797 5.137 4.340 -0.000 0.000 0.258 82 L C -0.980 175.870 176.870 -0.035 0.000 0.973 82 L CA -0.070 54.694 54.840 -0.128 0.000 0.826 82 L CB 2.234 44.209 42.059 -0.139 0.000 1.372 82 L HN 0.153 nan 8.230 nan 0.000 0.409 83 G N 1.312 110.134 108.800 0.037 0.000 2.519 83 G HA2 0.542 4.501 3.960 -0.000 0.000 0.292 83 G HA3 0.542 4.501 3.960 -0.000 0.000 0.292 83 G C -1.398 173.362 174.900 -0.234 0.000 1.507 83 G CA -0.160 44.947 45.100 0.013 0.000 0.806 83 G HN 0.869 nan 8.290 nan 0.000 0.523 84 G N -0.886 107.621 108.800 -0.488 0.000 2.348 84 G HA2 0.886 4.846 3.960 -0.000 0.000 0.312 84 G HA3 0.886 4.846 3.960 -0.000 0.000 0.312 84 G C -0.052 174.571 174.900 -0.460 0.000 1.126 84 G CA 0.550 45.049 45.100 -1.001 0.000 0.865 84 G HN 1.679 nan 8.290 nan 0.000 0.474 85 A N 1.036 123.629 122.820 -0.378 0.000 2.583 85 A HA 0.940 5.260 4.320 -0.000 0.000 0.289 85 A C 0.497 177.968 177.584 -0.188 0.000 1.151 85 A CA -0.077 51.812 52.037 -0.246 0.000 0.695 85 A CB 0.782 19.672 19.000 -0.182 0.000 1.290 85 A HN 1.550 nan 8.150 nan 0.000 0.419 86 G N -0.505 108.179 108.800 -0.194 0.000 2.647 86 G HA2 0.336 4.296 3.960 -0.000 0.000 0.271 86 G HA3 0.336 4.296 3.960 -0.000 0.000 0.271 86 G C 0.409 175.344 174.900 0.059 0.000 1.300 86 G CA 0.609 45.628 45.100 -0.136 0.000 0.997 86 G HN 0.853 nan 8.290 nan 0.000 0.533 87 D N -1.090 119.378 120.400 0.114 0.000 2.224 87 D HA -0.126 4.514 4.640 -0.000 0.000 0.205 87 D C 2.101 178.525 176.300 0.206 0.000 0.965 87 D CA 0.584 54.793 54.000 0.349 0.000 0.852 87 D CB -0.021 40.973 40.800 0.323 0.000 0.947 87 D HN 0.203 nan 8.370 nan 0.000 0.494 88 I N 1.110 121.709 120.570 0.048 0.000 2.400 88 I HA -0.009 4.160 4.170 -0.000 0.000 0.248 88 I C -0.606 175.506 176.117 -0.009 0.000 1.109 88 I CA -0.053 61.213 61.300 -0.056 0.000 1.425 88 I CB -2.216 35.688 38.000 -0.159 0.000 1.094 88 I HN -0.023 nan 8.210 nan 0.000 0.425 89 P HA -0.118 nan 4.420 nan 0.000 0.216 89 P C -1.242 176.064 177.300 0.011 0.000 1.153 89 P CA 2.069 65.141 63.100 -0.046 0.000 0.858 89 P CB -1.311 30.335 31.700 -0.090 0.000 0.789 90 P HA -0.093 nan 4.420 nan 0.000 0.221 90 P C 1.602 178.905 177.300 0.005 0.000 1.150 90 P CA 1.216 64.258 63.100 -0.096 0.000 0.800 90 P CB -0.442 31.072 31.700 -0.311 0.000 0.787 91 L N -2.093 119.181 121.223 0.084 0.000 2.056 91 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 91 L C 2.661 179.568 176.870 0.063 0.000 1.078 91 L CA 1.413 56.290 54.840 0.063 0.000 0.749 91 L CB -1.041 41.017 42.059 -0.003 0.000 0.901 91 L HN -0.142 nan 8.230 nan 0.000 0.433 92 F N 0.233 120.130 119.950 -0.088 0.000 2.146 92 F HA -0.166 4.360 4.527 -0.000 0.000 0.298 92 F C 2.609 178.384 175.800 -0.041 0.000 1.096 92 F CA 1.112 59.084 58.000 -0.047 0.000 1.275 92 F CB -0.924 38.060 39.000 -0.027 0.000 1.008 92 F HN -0.004 nan 8.300 nan 0.000 0.480 93 A N -0.426 122.467 122.820 0.122 0.000 1.877 93 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 93 A C 2.172 179.751 177.584 -0.008 0.000 1.186 93 A CA 1.701 53.753 52.037 0.025 0.000 0.620 93 A CB -0.846 18.131 19.000 -0.038 0.000 0.822 93 A HN 0.440 nan 8.150 nan 0.000 0.443 94 Q N -0.769 119.020 119.800 -0.017 0.000 2.061 94 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 94 Q C 2.443 178.424 176.000 -0.032 0.000 0.984 94 Q CA 1.452 57.242 55.803 -0.023 0.000 0.846 94 Q CB -0.414 28.323 28.738 -0.002 0.000 0.902 94 Q HN 0.691 nan 8.270 nan 0.000 0.421 95 A N 0.955 123.745 122.820 -0.049 0.000 1.978 95 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 95 A C 2.122 179.677 177.584 -0.047 0.000 1.170 95 A CA 1.637 53.630 52.037 -0.074 0.000 0.636 95 A CB -0.537 18.372 19.000 -0.151 0.000 0.810 95 A HN 0.394 nan 8.150 nan 0.000 0.448 96 A N -2.128 120.676 122.820 -0.026 0.000 2.238 96 A HA 0.426 4.746 4.320 -0.000 0.000 0.208 96 A C 1.667 179.244 177.584 -0.011 0.000 1.177 96 A CA 1.162 53.193 52.037 -0.009 0.000 0.804 96 A CB -0.772 18.236 19.000 0.013 0.000 0.823 96 A HN 1.885 nan 8.150 nan 0.000 0.482 97 G N -2.053 106.736 108.800 -0.018 0.000 2.144 97 G HA2 0.137 4.096 3.960 -0.000 0.000 0.218 97 G HA3 0.137 4.096 3.960 -0.000 0.000 0.218 97 G C 0.351 175.239 174.900 -0.020 0.000 0.988 97 G CA 0.078 45.167 45.100 -0.018 0.000 0.659 97 G HN 1.540 nan 8.290 nan 0.000 0.522 98 A N 0.309 123.114 122.820 -0.026 0.000 2.492 98 A HA 0.505 4.825 4.320 -0.000 0.000 0.254 98 A C 0.593 178.154 177.584 -0.038 0.000 1.091 98 A CA 0.796 52.810 52.037 -0.037 0.000 0.768 98 A CB 0.375 19.342 19.000 -0.054 0.000 1.028 98 A HN 0.394 nan 8.150 nan 0.000 0.498 99 D N 2.717 123.097 120.400 -0.034 0.000 3.168 99 D HA 0.330 4.970 4.640 -0.000 0.000 0.255 99 D C 0.099 176.377 176.300 -0.037 0.000 1.314 99 D CA -0.374 53.611 54.000 -0.025 0.000 0.900 99 D CB -0.641 40.151 40.800 -0.013 0.000 1.072 99 D HN 0.433 nan 8.370 nan 0.000 0.487 100 L N -1.667 119.515 121.223 -0.068 0.000 2.454 100 L HA 0.561 4.901 4.340 -0.000 0.000 0.256 100 L C -0.441 176.377 176.870 -0.086 0.000 1.136 100 L CA -0.642 54.133 54.840 -0.108 0.000 0.804 100 L CB 0.566 42.510 42.059 -0.192 0.000 1.181 100 L HN -0.104 nan 8.230 nan 0.000 0.469 101 L N 0.771 121.937 121.223 -0.094 0.000 2.346 101 L HA 0.446 4.786 4.340 -0.000 0.000 0.276 101 L C -1.079 175.763 176.870 -0.046 0.000 1.006 101 L CA -0.638 54.202 54.840 -0.000 0.000 0.817 101 L CB 1.663 43.729 42.059 0.013 0.000 1.272 101 L HN 0.535 nan 8.230 nan 0.000 0.421 102 Y N 2.068 122.389 120.300 0.035 0.000 2.404 102 Y HA 0.166 4.716 4.550 -0.000 0.000 0.344 102 Y C 0.936 176.986 175.900 0.249 0.000 0.995 102 Y CA -0.413 57.727 58.100 0.067 0.000 1.201 102 Y CB 1.000 39.398 38.460 -0.102 0.000 1.151 102 Y HN 0.371 nan 8.280 nan 0.000 0.517 103 V N 0.114 120.281 119.914 0.422 0.000 3.645 103 V HA 0.692 4.812 4.120 -0.000 0.000 0.275 103 V C 0.562 176.986 176.094 0.550 0.000 1.356 103 V CA 0.567 63.179 62.300 0.520 0.000 1.051 103 V CB 0.300 32.173 31.823 0.084 0.000 0.828 103 V HN 0.735 nan 8.190 nan 0.000 0.441 104 G N -0.682 108.454 108.800 0.560 0.000 2.703 104 G HA2 0.468 4.428 3.960 -0.000 0.000 0.294 104 G HA3 0.468 4.428 3.960 -0.000 0.000 0.294 104 G C -2.479 172.839 174.900 0.697 0.000 1.451 104 G CA -0.556 44.867 45.100 0.540 0.000 0.869 104 G HN 0.453 nan 8.290 nan 0.000 0.516 105 W N 2.240 123.749 121.300 0.348 0.000 2.632 105 W HA 0.707 5.367 4.660 0.000 0.000 0.328 105 W C -1.438 175.114 176.519 0.055 0.000 1.044 105 W CA -1.076 56.364 57.345 0.159 0.000 1.225 105 W CB 2.111 31.657 29.460 0.143 0.000 1.396 105 W HN 0.395 nan 8.180 nan 0.000 0.499 106 V N 8.070 127.537 119.914 -0.746 0.000 2.384 106 V HA 0.364 4.484 4.120 -0.000 0.000 0.287 106 V C -1.908 173.438 176.094 -1.246 0.000 1.020 106 V CA -2.172 59.669 62.300 -0.765 0.000 0.850 106 V CB 1.433 33.066 31.823 -0.318 0.000 0.987 106 V HN 0.452 nan 8.190 nan 0.000 0.436 107 P HA 0.141 nan 4.420 nan 0.000 0.268 107 P C -2.483 174.627 177.300 -0.317 0.000 1.208 107 P CA -0.804 61.810 63.100 -0.809 0.000 0.777 107 P CB -0.071 31.288 31.700 -0.569 0.000 0.875 108 P HA 0.075 nan 4.420 nan 0.000 0.274 108 P C -0.616 176.664 177.300 -0.034 0.000 1.237 108 P CA 0.126 63.203 63.100 -0.038 0.000 0.793 108 P CB 0.324 32.052 31.700 0.047 0.000 0.977 109 T N -2.642 111.901 114.554 -0.020 0.000 3.317 109 T HA 0.305 4.655 4.350 -0.000 0.000 0.361 109 T C -1.821 172.895 174.700 0.026 0.000 1.499 109 T CA -1.783 60.324 62.100 0.010 0.000 1.529 109 T CB 0.722 69.600 68.868 0.017 0.000 0.997 109 T HN 0.215 nan 8.240 nan 0.000 0.624 110 P HA -0.034 nan 4.420 nan 0.000 0.221 110 P C 1.173 178.466 177.300 -0.012 0.000 1.150 110 P CA 0.761 63.868 63.100 0.011 0.000 0.800 110 P CB 0.312 32.022 31.700 0.017 0.000 0.787 111 K N -0.096 120.311 120.400 0.012 0.000 2.283 111 K HA 0.038 4.358 4.320 -0.000 0.000 0.202 111 K C 1.902 178.463 176.600 -0.065 0.000 1.048 111 K CA 1.120 57.399 56.287 -0.013 0.000 0.948 111 K CB -0.197 32.352 32.500 0.080 0.000 0.742 111 K HN 0.073 nan 8.250 nan 0.000 0.458 112 A N 1.010 123.848 122.820 0.031 0.000 2.308 112 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 112 A C -0.219 177.406 177.584 0.068 0.000 1.216 112 A CA 0.041 52.150 52.037 0.118 0.000 0.864 112 A CB 0.328 19.447 19.000 0.199 0.000 0.902 112 A HN 0.008 nan 8.150 nan 0.000 0.499 113 E N 1.543 121.729 120.200 -0.024 0.000 2.113 113 E HA 0.420 4.770 4.350 -0.000 0.000 0.273 113 E C -0.634 175.875 176.600 -0.152 0.000 0.924 113 E CA -0.036 56.361 56.400 -0.006 0.000 0.764 113 E CB 1.283 30.999 29.700 0.027 0.000 1.104 113 E HN 0.383 nan 8.360 nan 0.000 0.406 114 T N -0.309 114.115 114.554 -0.217 0.000 2.900 114 T HA 0.682 5.031 4.350 -0.000 0.000 0.303 114 T C -0.073 174.472 174.700 -0.258 0.000 1.142 114 T CA -0.799 61.087 62.100 -0.357 0.000 1.007 114 T CB 0.896 69.323 68.868 -0.734 0.000 1.156 114 T HN 0.258 nan 8.240 nan 0.000 0.490 115 I N 2.531 122.982 120.570 -0.199 0.000 2.339 115 I HA 0.415 4.585 4.170 -0.000 0.000 0.290 115 I C -0.362 175.703 176.117 -0.087 0.000 0.994 115 I CA -0.927 60.303 61.300 -0.116 0.000 1.191 115 I CB 1.222 39.189 38.000 -0.055 0.000 1.343 115 I HN 0.436 nan 8.210 nan 0.000 0.458 116 L N 6.948 128.152 121.223 -0.033 0.000 2.334 116 L HA 0.747 5.087 4.340 -0.000 0.000 0.272 116 L C -0.245 176.795 176.870 0.283 0.000 1.020 116 L CA -1.079 53.810 54.840 0.082 0.000 0.812 116 L CB 1.862 43.920 42.059 -0.002 0.000 1.264 116 L HN 0.382 nan 8.230 nan 0.000 0.439 117 V N -0.542 119.559 119.914 0.311 0.000 2.914 117 V HA 0.624 4.744 4.120 -0.000 0.000 0.314 117 V C -2.714 173.610 176.094 0.383 0.000 1.084 117 V CA -2.856 59.635 62.300 0.317 0.000 0.963 117 V CB 1.643 33.551 31.823 0.142 0.000 1.025 117 V HN 0.483 nan 8.190 nan 0.000 0.432 118 P HA 0.099 nan 4.420 nan 0.000 0.264 118 P C 1.089 178.447 177.300 0.097 0.000 1.183 118 P CA 0.715 63.799 63.100 -0.026 0.000 0.763 118 P CB 0.762 32.260 31.700 -0.336 0.000 0.807 119 S N 3.562 119.352 115.700 0.149 0.000 2.419 119 S HA -0.238 4.232 4.470 -0.000 0.000 0.235 119 S C 1.358 175.991 174.600 0.055 0.000 1.019 119 S CA 1.405 59.670 58.200 0.109 0.000 0.982 119 S CB -0.833 62.437 63.200 0.117 0.000 0.789 119 S HN 0.508 nan 8.310 nan 0.000 0.490 120 K N 1.946 122.361 120.400 0.026 0.000 2.439 120 K HA 0.198 4.518 4.320 -0.000 0.000 0.197 120 K C 0.953 177.551 176.600 -0.004 0.000 1.041 120 K CA 0.602 56.892 56.287 0.005 0.000 0.970 120 K CB -0.432 32.060 32.500 -0.014 0.000 0.773 120 K HN 0.238 nan 8.250 nan 0.000 0.479 121 S N -0.196 115.501 115.700 -0.005 0.000 2.579 121 S HA 0.324 4.793 4.470 -0.000 0.000 0.275 121 S C 0.989 175.592 174.600 0.004 0.000 1.345 121 S CA -0.164 58.031 58.200 -0.010 0.000 1.031 121 S CB 0.880 64.078 63.200 -0.004 0.000 0.892 121 S HN 0.431 nan 8.310 nan 0.000 0.529 122 A N 4.624 127.443 122.820 -0.001 0.000 2.251 122 A HA 0.324 4.644 4.320 -0.000 0.000 0.209 122 A C 0.751 178.340 177.584 0.008 0.000 1.187 122 A CA -0.128 51.911 52.037 0.004 0.000 0.823 122 A CB -0.400 18.600 19.000 -0.000 0.000 0.846 122 A HN 0.784 nan 8.150 nan 0.000 0.486 123 L N 0.108 121.337 121.223 0.010 0.000 2.534 123 L HA 0.122 4.462 4.340 -0.000 0.000 0.271 123 L C 1.381 178.265 176.870 0.022 0.000 1.178 123 L CA 0.222 55.072 54.840 0.016 0.000 0.907 123 L CB 0.255 42.327 42.059 0.022 0.000 1.164 123 L HN 0.372 nan 8.230 nan 0.000 0.482 124 R N 0.475 120.986 120.500 0.018 0.000 2.513 124 R HA 0.099 4.438 4.340 -0.000 0.000 0.245 124 R C 0.241 176.550 176.300 0.016 0.000 0.908 124 R CA 0.248 56.360 56.100 0.020 0.000 1.023 124 R CB 1.006 31.317 30.300 0.018 0.000 1.338 124 R HN 0.827 nan 8.270 nan 0.000 0.575 125 T N -3.957 110.605 114.554 0.012 0.000 2.907 125 T HA 0.259 4.609 4.350 -0.000 0.000 0.290 125 T C 1.125 175.829 174.700 0.007 0.000 1.066 125 T CA -0.834 61.271 62.100 0.009 0.000 1.012 125 T CB 1.840 70.712 68.868 0.007 0.000 1.184 125 T HN -0.236 nan 8.240 nan 0.000 0.522 126 V N 1.471 121.387 119.914 0.003 0.000 2.332 126 V HA -0.120 4.000 4.120 -0.000 0.000 0.248 126 V C 3.188 179.283 176.094 0.002 0.000 1.055 126 V CA 2.513 64.813 62.300 0.001 0.000 1.038 126 V CB -1.593 30.227 31.823 -0.004 0.000 0.651 126 V HN 1.086 nan 8.190 nan 0.000 0.450 127 A N 0.092 122.913 122.820 0.002 0.000 1.958 127 A HA -0.313 4.007 4.320 -0.000 0.000 0.221 127 A C 1.898 179.484 177.584 0.003 0.000 1.178 127 A CA 2.237 54.275 52.037 0.002 0.000 0.642 127 A CB -0.692 18.309 19.000 0.002 0.000 0.816 127 A HN 0.577 nan 8.150 nan 0.000 0.453 128 D N -0.188 120.215 120.400 0.005 0.000 2.310 128 D HA -0.059 4.581 4.640 -0.000 0.000 0.212 128 D C 1.632 177.936 176.300 0.007 0.000 0.965 128 D CA 0.590 54.593 54.000 0.006 0.000 0.879 128 D CB -0.277 40.528 40.800 0.008 0.000 0.921 128 D HN 0.519 nan 8.370 nan 0.000 0.510 129 L N 0.310 121.538 121.223 0.009 0.000 2.362 129 L HA -0.055 4.285 4.340 -0.000 0.000 0.219 129 L C 1.355 178.231 176.870 0.008 0.000 1.134 129 L CA 0.291 55.139 54.840 0.012 0.000 0.807 129 L CB -0.318 41.749 42.059 0.013 0.000 0.927 129 L HN -0.119 nan 8.230 nan 0.000 0.447 130 K N 1.111 121.513 120.400 0.005 0.000 2.491 130 K HA 0.014 4.333 4.320 -0.000 0.000 0.279 130 K C 1.060 177.661 176.600 0.002 0.000 1.026 130 K CA 0.861 57.149 56.287 0.003 0.000 1.070 130 K CB 0.121 32.622 32.500 0.001 0.000 0.887 130 K HN 0.257 nan 8.250 nan 0.000 0.481 131 G N 3.021 111.822 108.800 0.002 0.000 2.153 131 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 131 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 131 G C -0.283 174.614 174.900 -0.005 0.000 0.994 131 G CA 0.241 45.339 45.100 -0.002 0.000 0.698 131 G HN 0.536 nan 8.290 nan 0.000 0.521 132 K N -0.177 120.223 120.400 0.000 0.000 2.139 132 K HA 0.530 4.850 4.320 -0.000 0.000 0.243 132 K C 0.602 177.201 176.600 -0.002 0.000 0.983 132 K CA -0.891 55.395 56.287 -0.002 0.000 0.890 132 K CB 0.924 33.428 32.500 0.006 0.000 1.090 132 K HN 0.269 nan 8.250 nan 0.000 0.445 133 R N 1.501 121.992 120.500 -0.014 0.000 2.196 133 R HA 0.390 4.729 4.340 -0.000 0.000 0.340 133 R C -0.167 176.137 176.300 0.007 0.000 1.043 133 R CA -0.184 55.901 56.100 -0.026 0.000 0.883 133 R CB 0.182 30.450 30.300 -0.054 0.000 1.078 133 R HN 0.436 nan 8.270 nan 0.000 0.462 134 I N 2.617 123.211 120.570 0.041 0.000 2.382 134 I HA 0.303 4.472 4.170 -0.000 0.000 0.286 134 I C 0.220 176.437 176.117 0.165 0.000 1.002 134 I CA -0.809 60.576 61.300 0.142 0.000 1.135 134 I CB 1.882 39.996 38.000 0.189 0.000 1.288 134 I HN 0.581 nan 8.210 nan 0.000 0.448 135 A N 7.393 130.296 122.820 0.139 0.000 2.401 135 A HA 0.770 5.090 4.320 -0.000 0.000 0.259 135 A C -0.609 177.204 177.584 0.383 0.000 1.103 135 A CA 0.204 52.268 52.037 0.044 0.000 0.789 135 A CB 0.077 18.959 19.000 -0.197 0.000 1.035 135 A HN 0.696 nan 8.150 nan 0.000 0.491 136 F N -0.972 119.029 119.950 0.085 0.000 2.769 136 F HA 0.537 5.064 4.527 0.000 0.000 0.313 136 F C -0.974 174.900 175.800 0.125 0.000 1.146 136 F CA -1.195 56.887 58.000 0.137 0.000 0.934 136 F CB 1.167 40.224 39.000 0.095 0.000 1.283 136 F HN 0.510 nan 8.300 nan 0.000 0.443 137 Q N 2.949 122.930 119.800 0.301 0.000 2.293 137 Q HA 0.247 4.587 4.340 -0.000 0.000 0.263 137 Q C -0.373 175.787 176.000 0.267 0.000 1.002 137 Q CA -0.126 55.806 55.803 0.215 0.000 0.910 137 Q CB 1.074 30.004 28.738 0.320 0.000 1.185 137 Q HN 0.658 nan 8.270 nan 0.000 0.401 138 K N 3.058 123.487 120.400 0.049 0.000 2.448 138 K HA 0.181 4.501 4.320 -0.000 0.000 0.278 138 K C 0.425 176.973 176.600 -0.087 0.000 1.009 138 K CA 1.088 57.362 56.287 -0.022 0.000 0.995 138 K CB -0.073 32.167 32.500 -0.434 0.000 0.917 138 K HN 0.983 nan 8.250 nan 0.000 0.481 139 G N 2.281 111.005 108.800 -0.127 0.000 2.168 139 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 139 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 139 G C 0.030 174.704 174.900 -0.375 0.000 0.997 139 G CA 0.741 45.145 45.100 -1.159 0.000 0.708 139 G HN 0.805 nan 8.290 nan 0.000 0.520 140 S N -0.981 114.739 115.700 0.033 0.000 2.738 140 S HA 0.733 5.203 4.470 -0.000 0.000 0.284 140 S C 1.845 176.523 174.600 0.131 0.000 1.146 140 S CA 0.735 58.993 58.200 0.097 0.000 0.997 140 S CB 1.491 64.900 63.200 0.348 0.000 1.081 140 S HN 1.353 nan 8.310 nan 0.000 0.553 141 S N 0.662 116.389 115.700 0.045 0.000 2.383 141 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 141 S C 2.043 176.763 174.600 0.200 0.000 1.030 141 S CA 0.997 59.242 58.200 0.076 0.000 1.002 141 S CB -1.435 61.742 63.200 -0.038 0.000 0.829 141 S HN 1.167 nan 8.310 nan 0.000 0.467 142 A N 1.413 124.440 122.820 0.345 0.000 1.978 142 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 142 A C 2.054 179.712 177.584 0.124 0.000 1.170 142 A CA 1.767 53.972 52.037 0.279 0.000 0.636 142 A CB -1.245 17.982 19.000 0.378 0.000 0.810 142 A HN 0.804 nan 8.150 nan 0.000 0.448 143 H N -0.817 118.317 119.070 0.107 0.000 2.321 143 H HA -0.165 4.391 4.556 -0.000 0.000 0.300 143 H C 2.332 177.744 175.328 0.141 0.000 1.087 143 H CA 1.443 57.499 56.048 0.014 0.000 1.319 143 H CB 0.030 29.992 29.762 0.333 0.000 1.379 143 H HN 0.591 nan 8.280 nan 0.000 0.501 144 N N 0.312 119.283 118.700 0.451 0.000 2.084 144 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 144 N C 2.024 177.645 175.510 0.184 0.000 1.030 144 N CA 1.144 54.441 53.050 0.411 0.000 0.849 144 N CB -0.288 38.408 38.487 0.349 0.000 1.012 144 N HN 0.341 nan 8.380 nan 0.000 0.423 145 L N -0.057 121.240 121.223 0.123 0.000 2.013 145 L HA -0.111 4.229 4.340 -0.000 0.000 0.212 145 L C 2.099 178.969 176.870 -0.000 0.000 1.073 145 L CA 1.503 56.373 54.840 0.051 0.000 0.753 145 L CB -0.903 41.178 42.059 0.037 0.000 0.890 145 L HN 0.318 nan 8.230 nan 0.000 0.432 146 L N -0.942 120.248 121.223 -0.055 0.000 2.017 146 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 146 L C 2.369 179.197 176.870 -0.069 0.000 1.073 146 L CA 1.872 56.643 54.840 -0.116 0.000 0.745 146 L CB -0.779 41.088 42.059 -0.320 0.000 0.894 146 L HN 0.405 nan 8.230 nan 0.000 0.432 147 L N -0.967 120.232 121.223 -0.041 0.000 2.013 147 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 147 L C 2.786 179.636 176.870 -0.034 0.000 1.073 147 L CA 1.412 56.218 54.840 -0.055 0.000 0.753 147 L CB -0.378 41.602 42.059 -0.131 0.000 0.890 147 L HN 0.320 nan 8.230 nan 0.000 0.432 148 R N -0.616 119.885 120.500 0.001 0.000 2.066 148 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 148 R C 2.112 178.412 176.300 -0.001 0.000 1.131 148 R CA 1.372 57.479 56.100 0.011 0.000 0.955 148 R CB -1.087 29.236 30.300 0.039 0.000 0.851 148 R HN 0.332 nan 8.270 nan 0.000 0.432 149 V N 1.738 121.647 119.914 -0.008 0.000 2.307 149 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 149 V C 2.578 178.663 176.094 -0.015 0.000 1.045 149 V CA 1.407 63.699 62.300 -0.013 0.000 1.024 149 V CB -0.510 31.300 31.823 -0.022 0.000 0.651 149 V HN 0.174 nan 8.190 nan 0.000 0.449 150 L N 0.212 121.422 121.223 -0.022 0.000 2.042 150 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 150 L C 2.729 179.590 176.870 -0.016 0.000 1.076 150 L CA 1.728 56.556 54.840 -0.019 0.000 0.749 150 L CB -0.812 41.233 42.059 -0.024 0.000 0.893 150 L HN 0.381 nan 8.230 nan 0.000 0.432 151 A N -0.264 122.545 122.820 -0.018 0.000 1.940 151 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 151 A C 2.268 179.846 177.584 -0.009 0.000 1.176 151 A CA 1.458 53.485 52.037 -0.016 0.000 0.631 151 A CB -0.315 18.673 19.000 -0.019 0.000 0.814 151 A HN 0.280 nan 8.150 nan 0.000 0.446 152 K N 0.192 120.588 120.400 -0.006 0.000 2.209 152 K HA -0.021 4.299 4.320 -0.000 0.000 0.204 152 K C 1.211 177.809 176.600 -0.003 0.000 1.048 152 K CA 1.284 57.569 56.287 -0.003 0.000 0.940 152 K CB -0.199 32.300 32.500 -0.002 0.000 0.729 152 K HN 0.402 nan 8.250 nan 0.000 0.451 153 S N -0.327 115.370 115.700 -0.005 0.000 2.572 153 S HA 0.185 4.654 4.470 -0.000 0.000 0.228 153 S C 0.826 175.423 174.600 -0.004 0.000 0.963 153 S CA 0.362 58.559 58.200 -0.004 0.000 0.939 153 S CB 0.759 63.957 63.200 -0.003 0.000 0.804 153 S HN 0.531 nan 8.310 nan 0.000 0.480 154 G N 1.758 110.555 108.800 -0.006 0.000 2.176 154 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 154 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 154 G C -0.200 174.695 174.900 -0.007 0.000 1.024 154 G CA -0.068 45.028 45.100 -0.007 0.000 0.755 154 G HN 0.478 nan 8.290 nan 0.000 0.507 155 L N 0.942 122.160 121.223 -0.009 0.000 2.329 155 L HA 0.716 5.055 4.340 -0.000 0.000 0.279 155 L C 0.851 177.713 176.870 -0.013 0.000 1.014 155 L CA -0.340 54.495 54.840 -0.008 0.000 0.814 155 L CB 1.989 44.045 42.059 -0.006 0.000 1.257 155 L HN 0.389 nan 8.230 nan 0.000 0.424 156 S N 2.291 117.985 115.700 -0.010 0.000 2.767 156 S HA 0.425 4.895 4.470 -0.000 0.000 0.300 156 S C 0.954 175.555 174.600 0.002 0.000 1.123 156 S CA -0.855 57.337 58.200 -0.015 0.000 0.992 156 S CB 1.377 64.566 63.200 -0.018 0.000 1.138 156 S HN 0.541 nan 8.310 nan 0.000 0.550 157 M N 1.134 120.741 119.600 0.012 0.000 2.279 157 M HA -0.061 4.419 4.480 -0.000 0.000 0.264 157 M C 2.138 178.479 176.300 0.068 0.000 1.062 157 M CA 1.465 56.802 55.300 0.061 0.000 1.099 157 M CB -1.565 31.108 32.600 0.122 0.000 1.394 157 M HN 0.883 nan 8.290 nan 0.000 0.426 158 R N -0.425 120.102 120.500 0.045 0.000 2.316 158 R HA -0.055 4.285 4.340 -0.000 0.000 0.202 158 R C 0.435 176.749 176.300 0.024 0.000 1.029 158 R CA 1.008 57.130 56.100 0.037 0.000 1.018 158 R CB -0.455 29.860 30.300 0.026 0.000 0.888 158 R HN 0.306 nan 8.270 nan 0.000 0.471 159 D N 1.303 121.714 120.400 0.018 0.000 2.339 159 D HA 0.098 4.738 4.640 -0.000 0.000 0.217 159 D C 0.647 176.955 176.300 0.013 0.000 1.050 159 D CA 0.297 54.303 54.000 0.011 0.000 0.856 159 D CB 0.272 41.075 40.800 0.005 0.000 0.922 159 D HN 0.337 nan 8.370 nan 0.000 0.518 160 I N -2.798 117.786 120.570 0.022 0.000 3.067 160 I HA 0.442 4.612 4.170 -0.000 0.000 0.312 160 I C -0.365 175.763 176.117 0.019 0.000 1.073 160 I CA -0.805 60.509 61.300 0.023 0.000 1.016 160 I CB 1.818 39.839 38.000 0.036 0.000 1.227 160 I HN -0.438 nan 8.210 nan 0.000 0.456 161 T N 4.231 118.785 114.554 -0.000 0.000 2.801 161 T HA 0.500 4.850 4.350 -0.000 0.000 0.306 161 T C -2.645 172.004 174.700 -0.084 0.000 1.020 161 T CA -0.999 61.077 62.100 -0.040 0.000 0.948 161 T CB 0.823 69.662 68.868 -0.047 0.000 0.962 161 T HN 0.525 nan 8.240 nan 0.000 0.465 162 P HA 0.287 nan 4.420 nan 0.000 0.276 162 P C -0.874 176.058 177.300 -0.613 0.000 1.230 162 P CA -0.464 62.385 63.100 -0.418 0.000 0.776 162 P CB 0.848 32.077 31.700 -0.785 0.000 0.888 163 L N 4.278 125.177 121.223 -0.540 0.000 2.301 163 L HA 0.324 4.664 4.340 -0.000 0.000 0.278 163 L C -0.149 176.395 176.870 -0.543 0.000 1.022 163 L CA -0.956 53.614 54.840 -0.450 0.000 0.854 163 L CB 0.219 42.126 42.059 -0.254 0.000 1.226 163 L HN 0.298 nan 8.230 nan 0.000 0.429 164 Y N 4.863 124.932 120.300 -0.386 0.000 2.624 164 Y HA 0.424 4.973 4.550 -0.001 0.000 0.354 164 Y C 0.056 175.795 175.900 -0.269 0.000 1.051 164 Y CA -0.143 57.695 58.100 -0.436 0.000 1.377 164 Y CB 0.147 38.421 38.460 -0.310 0.000 1.168 164 Y HN 0.396 nan 8.280 nan 0.000 0.525 165 L N 2.341 123.497 121.223 -0.111 0.000 2.455 165 L HA 0.436 4.776 4.340 -0.000 0.000 0.264 165 L C 0.014 176.844 176.870 -0.067 0.000 0.968 165 L CA -1.112 53.664 54.840 -0.108 0.000 0.827 165 L CB 2.315 44.255 42.059 -0.199 0.000 1.317 165 L HN 0.500 nan 8.230 nan 0.000 0.407 166 S N 1.329 116.999 115.700 -0.050 0.000 2.576 166 S HA 0.217 4.687 4.470 -0.000 0.000 0.272 166 S C -1.984 172.553 174.600 -0.104 0.000 1.352 166 S CA -0.772 57.419 58.200 -0.015 0.000 1.021 166 S CB 0.807 64.012 63.200 0.008 0.000 0.887 166 S HN 0.439 nan 8.310 nan 0.000 0.542 167 P HA -0.166 nan 4.420 nan 0.000 0.215 167 P C 1.686 178.649 177.300 -0.562 0.000 1.163 167 P CA 2.296 65.147 63.100 -0.414 0.000 0.894 167 P CB -0.284 31.146 31.700 -0.450 0.000 0.791 168 A N -0.785 121.866 122.820 -0.282 0.000 1.902 168 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 168 A C 2.123 179.581 177.584 -0.210 0.000 1.181 168 A CA 1.959 53.902 52.037 -0.157 0.000 0.623 168 A CB -1.366 17.665 19.000 0.052 0.000 0.818 168 A HN 0.146 nan 8.150 nan 0.000 0.443 169 N N 0.304 118.884 118.700 -0.199 0.000 2.216 169 N HA -0.031 4.709 4.740 -0.000 0.000 0.183 169 N C 1.884 177.192 175.510 -0.337 0.000 1.017 169 N CA 1.410 54.338 53.050 -0.203 0.000 0.861 169 N CB -0.586 37.818 38.487 -0.137 0.000 0.986 169 N HN 0.447 nan 8.380 nan 0.000 0.428 170 A N 1.350 123.877 122.820 -0.488 0.000 1.933 170 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 170 A C 2.280 179.138 177.584 -1.209 0.000 1.175 170 A CA 1.624 53.138 52.037 -0.871 0.000 0.628 170 A CB -0.439 17.920 19.000 -1.069 0.000 0.814 170 A HN 0.220 nan 8.150 nan 0.000 0.444 171 R N 0.168 120.015 120.500 -1.088 0.000 2.081 171 R HA -0.026 4.314 4.340 -0.000 0.000 0.235 171 R C 2.089 178.194 176.300 -0.325 0.000 1.131 171 R CA 1.954 57.594 56.100 -0.768 0.000 0.960 171 R CB -0.721 29.414 30.300 -0.275 0.000 0.856 171 R HN 0.371 nan 8.270 nan 0.000 0.436 172 A N 0.262 122.931 122.820 -0.253 0.000 1.898 172 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 172 A C 2.389 179.888 177.584 -0.141 0.000 1.181 172 A CA 1.540 53.498 52.037 -0.131 0.000 0.620 172 A CB -1.011 17.928 19.000 -0.101 0.000 0.819 172 A HN 0.504 nan 8.150 nan 0.000 0.442 173 A N -1.202 121.486 122.820 -0.219 0.000 1.902 173 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 173 A C 2.051 179.538 177.584 -0.161 0.000 1.181 173 A CA 1.589 53.509 52.037 -0.196 0.000 0.623 173 A CB -0.709 18.144 19.000 -0.245 0.000 0.818 173 A HN 0.618 nan 8.150 nan 0.000 0.443 174 F N 0.897 120.627 119.950 -0.366 0.000 2.102 174 F HA -0.063 4.464 4.527 -0.001 0.000 0.298 174 F C 2.573 178.296 175.800 -0.128 0.000 1.105 174 F CA 1.311 59.156 58.000 -0.258 0.000 1.239 174 F CB -0.431 38.354 39.000 -0.359 0.000 0.991 174 F HN 0.245 nan 8.300 nan 0.000 0.474 175 A N 0.121 123.022 122.820 0.134 0.000 1.978 175 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 175 A C 2.193 179.765 177.584 -0.020 0.000 1.170 175 A CA 1.698 53.782 52.037 0.080 0.000 0.636 175 A CB -1.467 17.579 19.000 0.077 0.000 0.810 175 A HN 0.474 nan 8.150 nan 0.000 0.448 176 A N -1.877 120.907 122.820 -0.060 0.000 2.251 176 A HA 0.419 4.739 4.320 -0.000 0.000 0.209 176 A C 1.735 179.258 177.584 -0.101 0.000 1.187 176 A CA 1.129 53.123 52.037 -0.071 0.000 0.823 176 A CB -0.940 18.017 19.000 -0.072 0.000 0.846 176 A HN 1.915 nan 8.150 nan 0.000 0.486 177 G N -0.734 107.975 108.800 -0.152 0.000 2.176 177 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.252 177 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.252 177 G C 0.498 175.299 174.900 -0.164 0.000 1.024 177 G CA 0.609 45.598 45.100 -0.185 0.000 0.755 177 G HN 0.602 nan 8.290 nan 0.000 0.507 178 Q N -1.065 118.639 119.800 -0.161 0.000 2.392 178 Q HA 0.375 4.714 4.340 -0.000 0.000 0.203 178 Q C 1.143 177.059 176.000 -0.140 0.000 0.917 178 Q CA 0.876 56.598 55.803 -0.134 0.000 0.939 178 Q CB 1.053 29.718 28.738 -0.123 0.000 1.063 178 Q HN 1.057 nan 8.270 nan 0.000 0.516 179 V N -2.830 116.980 119.914 -0.174 0.000 2.769 179 V HA 0.336 4.456 4.120 -0.000 0.000 0.312 179 V C -0.206 175.805 176.094 -0.138 0.000 1.061 179 V CA -0.763 61.460 62.300 -0.128 0.000 0.931 179 V CB 2.194 33.970 31.823 -0.079 0.000 1.010 179 V HN -0.088 nan 8.190 nan 0.000 0.433 180 D N 2.662 123.029 120.400 -0.056 0.000 2.277 180 D HA 0.414 5.054 4.640 -0.000 0.000 0.209 180 D C 0.686 177.007 176.300 0.035 0.000 0.970 180 D CA 1.638 55.614 54.000 -0.040 0.000 0.874 180 D CB 1.259 42.048 40.800 -0.017 0.000 0.982 180 D HN 0.985 nan 8.370 nan 0.000 0.504 181 A N -0.191 122.702 122.820 0.123 0.000 2.609 181 A HA 0.537 4.856 4.320 -0.000 0.000 0.291 181 A C -2.186 175.632 177.584 0.390 0.000 1.096 181 A CA -0.598 51.587 52.037 0.248 0.000 0.684 181 A CB 1.897 20.989 19.000 0.153 0.000 1.282 181 A HN 0.069 nan 8.150 nan 0.000 0.412 182 W N 0.955 122.348 121.300 0.154 0.000 3.036 182 W HA 0.651 5.310 4.660 -0.001 0.000 0.337 182 W C -0.770 175.738 176.519 -0.018 0.000 1.055 182 W CA -0.770 56.617 57.345 0.069 0.000 1.248 182 W CB 1.300 30.783 29.460 0.038 0.000 1.335 182 W HN 1.179 nan 8.180 nan 0.000 0.446 183 A N 6.673 129.569 122.820 0.127 0.000 2.279 183 A HA 0.701 5.021 4.320 -0.000 0.000 0.306 183 A C -1.145 176.217 177.584 -0.370 0.000 1.300 183 A CA -0.039 51.934 52.037 -0.106 0.000 0.925 183 A CB 0.246 19.224 19.000 -0.036 0.000 1.152 183 A HN 0.702 nan 8.150 nan 0.000 0.544 184 I N 1.209 121.402 120.570 -0.630 0.000 3.334 184 I HA 0.834 5.003 4.170 -0.000 0.000 0.316 184 I C -1.566 174.268 176.117 -0.472 0.000 1.251 184 I CA -0.860 59.818 61.300 -1.036 0.000 0.929 184 I CB 1.613 38.366 38.000 -2.078 0.000 1.317 184 I HN 0.844 nan 8.210 nan 0.000 0.479 185 W N 0.455 121.670 121.300 -0.142 0.000 3.207 185 W HA 0.688 5.347 4.660 -0.001 0.000 0.326 185 W C -0.909 175.701 176.519 0.153 0.000 1.190 185 W CA -0.763 56.582 57.345 0.000 0.000 1.011 185 W CB -0.438 29.043 29.460 0.036 0.000 1.511 185 W HN 0.257 nan 8.180 nan 0.000 0.606 186 D N 2.157 122.828 120.400 0.450 0.000 2.399 186 D HA 0.065 4.705 4.640 -0.000 0.000 0.241 186 D C -1.151 175.322 176.300 0.288 0.000 1.133 186 D CA -1.130 53.053 54.000 0.304 0.000 0.890 186 D CB 1.180 42.141 40.800 0.268 0.000 1.201 186 D HN 0.157 nan 8.370 nan 0.000 0.432 187 P HA 0.004 nan 4.420 nan 0.000 0.249 187 P C 0.933 178.081 177.300 -0.253 0.000 1.229 187 P CA 0.323 63.307 63.100 -0.194 0.000 0.788 187 P CB 0.099 31.610 31.700 -0.315 0.000 1.072 188 W N -0.567 120.686 121.300 -0.078 0.000 2.358 188 W HA -0.173 4.487 4.660 -0.000 0.000 0.303 188 W C 2.576 179.002 176.519 -0.155 0.000 1.208 188 W CA 0.572 57.812 57.345 -0.175 0.000 1.274 188 W CB -1.915 27.271 29.460 -0.457 0.000 1.138 188 W HN -0.040 nan 8.180 nan 0.000 0.515 189 Y N 1.811 122.071 120.300 -0.068 0.000 2.040 189 Y HA -0.370 4.180 4.550 0.001 0.000 0.275 189 Y C 2.414 178.306 175.900 -0.012 0.000 1.171 189 Y CA 2.092 60.133 58.100 -0.099 0.000 1.123 189 Y CB -1.181 37.216 38.460 -0.105 0.000 0.963 189 Y HN -0.155 nan 8.280 nan 0.000 0.493 190 S N 0.716 116.280 115.700 -0.226 0.000 2.356 190 S HA -0.185 4.284 4.470 -0.000 0.000 0.223 190 S C 2.346 176.860 174.600 -0.143 0.000 1.032 190 S CA 1.368 59.396 58.200 -0.286 0.000 1.005 190 S CB -1.061 62.030 63.200 -0.182 0.000 0.867 190 S HN 0.695 nan 8.310 nan 0.000 0.449 191 A N 1.154 123.918 122.820 -0.094 0.000 1.865 191 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 191 A C 2.083 179.671 177.584 0.006 0.000 1.191 191 A CA 1.528 53.532 52.037 -0.055 0.000 0.623 191 A CB -0.705 18.248 19.000 -0.078 0.000 0.826 191 A HN 0.400 nan 8.150 nan 0.000 0.444 192 L N -0.130 121.120 121.223 0.045 0.000 2.179 192 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 192 L C 2.853 179.774 176.870 0.084 0.000 1.096 192 L CA 1.959 56.849 54.840 0.083 0.000 0.779 192 L CB -0.654 41.443 42.059 0.063 0.000 0.922 192 L HN 0.632 nan 8.230 nan 0.000 0.443 193 T N -3.266 111.325 114.554 0.062 0.000 2.904 193 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 193 T C 1.886 176.605 174.700 0.032 0.000 1.059 193 T CA 0.850 62.992 62.100 0.070 0.000 1.137 193 T CB -0.467 68.450 68.868 0.082 0.000 0.879 193 T HN 0.202 nan 8.240 nan 0.000 0.467 194 L N 1.873 123.091 121.223 -0.008 0.000 2.156 194 L HA 0.038 4.378 4.340 -0.000 0.000 0.208 194 L C 2.358 179.235 176.870 0.011 0.000 1.095 194 L CA 1.471 56.304 54.840 -0.011 0.000 0.770 194 L CB -0.394 41.639 42.059 -0.043 0.000 0.914 194 L HN 0.441 nan 8.230 nan 0.000 0.439 195 D N -1.120 119.297 120.400 0.028 0.000 2.349 195 D HA 0.055 4.695 4.640 -0.000 0.000 0.214 195 D C 1.384 177.720 176.300 0.060 0.000 1.063 195 D CA 0.729 54.753 54.000 0.040 0.000 0.847 195 D CB 0.469 41.295 40.800 0.043 0.000 0.933 195 D HN 0.197 nan 8.370 nan 0.000 0.513 196 G N -0.243 108.601 108.800 0.073 0.000 2.175 196 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.244 196 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.244 196 G C 1.275 176.251 174.900 0.126 0.000 0.982 196 G CA 0.424 45.576 45.100 0.085 0.000 0.641 196 G HN 0.310 nan 8.290 nan 0.000 0.527 197 S N -0.225 115.573 115.700 0.163 0.000 2.402 197 S HA 0.433 4.902 4.470 -0.000 0.000 0.229 197 S C 1.244 176.070 174.600 0.377 0.000 1.021 197 S CA 1.703 60.064 58.200 0.269 0.000 0.974 197 S CB 0.085 63.472 63.200 0.310 0.000 0.800 197 S HN 1.839 nan 8.310 nan 0.000 0.484 198 A N 0.644 123.637 122.820 0.289 0.000 2.498 198 A HA 0.767 5.087 4.320 -0.000 0.000 0.298 198 A C -0.554 177.158 177.584 0.213 0.000 1.075 198 A CA -0.784 51.452 52.037 0.332 0.000 0.714 198 A CB 1.300 20.438 19.000 0.231 0.000 1.299 198 A HN 0.209 nan 8.150 nan 0.000 0.407 199 R N 0.289 120.911 120.500 0.203 0.000 2.589 199 R HA 0.470 4.810 4.340 -0.000 0.000 0.293 199 R C -1.115 175.262 176.300 0.128 0.000 0.963 199 R CA -0.916 55.271 56.100 0.145 0.000 0.905 199 R CB 1.766 32.134 30.300 0.112 0.000 1.144 199 R HN 0.641 nan 8.270 nan 0.000 0.459 200 L N 3.706 124.994 121.223 0.108 0.000 2.418 200 L HA 0.040 4.379 4.340 -0.000 0.000 0.274 200 L C 0.389 177.268 176.870 0.015 0.000 1.135 200 L CA 0.450 55.310 54.840 0.033 0.000 0.870 200 L CB 0.732 42.812 42.059 0.036 0.000 1.154 200 L HN 0.677 nan 8.230 nan 0.000 0.462 201 L N 5.181 126.399 121.223 -0.009 0.000 2.316 201 L HA 0.617 4.957 4.340 -0.000 0.000 0.207 201 L C 0.445 177.297 176.870 -0.031 0.000 1.070 201 L CA 1.122 55.960 54.840 -0.002 0.000 0.820 201 L CB -0.039 42.029 42.059 0.015 0.000 0.992 201 L HN 0.790 nan 8.230 nan 0.000 0.466 202 A N -0.865 121.912 122.820 -0.072 0.000 2.594 202 A HA 0.584 4.903 4.320 -0.000 0.000 0.296 202 A C -1.269 176.231 177.584 -0.141 0.000 1.056 202 A CA -0.389 51.600 52.037 -0.080 0.000 0.693 202 A CB 0.656 19.625 19.000 -0.052 0.000 1.278 202 A HN 0.280 nan 8.150 nan 0.000 0.408 203 N N -0.130 118.491 118.700 -0.133 0.000 2.989 203 N HA 0.624 5.364 4.740 -0.000 0.000 0.338 203 N C 0.799 176.258 175.510 -0.086 0.000 1.369 203 N CA -0.077 52.873 53.050 -0.165 0.000 0.794 203 N CB 0.414 38.776 38.487 -0.207 0.000 1.359 203 N HN 0.802 nan 8.380 nan 0.000 0.609 204 G N -1.650 107.111 108.800 -0.065 0.000 3.141 204 G HA2 0.037 3.997 3.960 -0.000 0.000 0.218 204 G HA3 0.037 3.997 3.960 -0.000 0.000 0.218 204 G C -0.178 174.720 174.900 -0.005 0.000 1.170 204 G CA -0.229 44.858 45.100 -0.021 0.000 0.769 204 G HN 0.574 nan 8.290 nan 0.000 0.546 205 E N -0.165 120.028 120.200 -0.012 0.000 2.392 205 E HA 0.374 4.724 4.350 -0.000 0.000 0.264 205 E C 1.267 177.873 176.600 0.009 0.000 1.024 205 E CA 0.570 56.972 56.400 0.004 0.000 0.903 205 E CB 0.726 30.428 29.700 0.003 0.000 0.963 205 E HN 0.206 nan 8.360 nan 0.000 0.432 206 G N 2.487 111.297 108.800 0.018 0.000 2.179 206 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.260 206 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.260 206 G C 0.642 175.555 174.900 0.022 0.000 0.977 206 G CA 0.256 45.367 45.100 0.019 0.000 0.641 206 G HN 0.503 nan 8.290 nan 0.000 0.533 207 L N 0.502 121.740 121.223 0.026 0.000 2.607 207 L HA 0.415 4.755 4.340 -0.000 0.000 0.228 207 L C 2.016 178.911 176.870 0.043 0.000 1.123 207 L CA 0.412 55.271 54.840 0.033 0.000 0.890 207 L CB -0.069 42.011 42.059 0.035 0.000 1.103 207 L HN 0.846 nan 8.230 nan 0.000 0.468 208 G N 1.807 110.633 108.800 0.044 0.000 2.366 208 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.299 208 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.299 208 G C 0.214 175.154 174.900 0.067 0.000 1.020 208 G CA -0.075 45.057 45.100 0.052 0.000 1.026 208 G HN 0.252 nan 8.290 nan 0.000 0.512 209 L N -0.419 120.846 121.223 0.069 0.000 2.514 209 L HA 0.115 4.454 4.340 -0.000 0.000 0.280 209 L C 2.136 179.071 176.870 0.108 0.000 1.223 209 L CA 0.523 55.412 54.840 0.082 0.000 0.864 209 L CB 0.310 42.407 42.059 0.065 0.000 1.118 209 L HN 0.290 nan 8.230 nan 0.000 0.494 210 T N 1.189 115.817 114.554 0.124 0.000 2.857 210 T HA 0.114 4.464 4.350 -0.000 0.000 0.266 210 T C 0.921 175.777 174.700 0.261 0.000 1.048 210 T CA 0.882 63.084 62.100 0.169 0.000 1.139 210 T CB 0.041 69.021 68.868 0.186 0.000 0.874 210 T HN 1.010 nan 8.240 nan 0.000 0.455 211 G N -0.062 108.802 108.800 0.106 0.000 2.408 211 G HA2 0.325 4.285 3.960 -0.000 0.000 0.204 211 G HA3 0.325 4.285 3.960 -0.000 0.000 0.204 211 G C -0.148 174.632 174.900 -0.199 0.000 1.186 211 G CA -0.388 44.692 45.100 -0.034 0.000 1.139 211 G HN 0.771 nan 8.290 nan 0.000 0.563 212 G N -1.791 106.759 108.800 -0.417 0.000 3.086 212 G HA2 0.885 4.845 3.960 -0.000 0.000 0.282 212 G HA3 0.885 4.845 3.960 -0.000 0.000 0.282 212 G C -1.686 172.795 174.900 -0.697 0.000 1.343 212 G CA -0.610 44.237 45.100 -0.423 0.000 0.895 212 G HN 1.018 nan 8.290 nan 0.000 0.557 213 F N -1.504 118.474 119.950 0.047 0.000 2.631 213 F HA 0.570 5.096 4.527 -0.001 0.000 0.308 213 F C -1.044 174.719 175.800 -0.061 0.000 1.097 213 F CA -0.704 57.391 58.000 0.158 0.000 0.952 213 F CB 2.239 41.422 39.000 0.306 0.000 1.307 213 F HN 0.280 nan 8.300 nan 0.000 0.450 214 F N 3.659 123.788 119.950 0.298 0.000 2.411 214 F HA 0.510 5.037 4.527 -0.000 0.000 0.350 214 F C -0.483 175.381 175.800 0.106 0.000 1.114 214 F CA -0.530 57.561 58.000 0.152 0.000 1.135 214 F CB 0.791 39.859 39.000 0.114 0.000 1.120 214 F HN -0.031 nan 8.300 nan 0.000 0.495 215 L N 2.631 123.892 121.223 0.063 0.000 2.331 215 L HA 0.533 4.873 4.340 -0.000 0.000 0.275 215 L C 0.021 176.856 176.870 -0.058 0.000 1.022 215 L CA -0.504 54.295 54.840 -0.068 0.000 0.812 215 L CB 1.390 43.320 42.059 -0.215 0.000 1.257 215 L HN 0.520 nan 8.230 nan 0.000 0.435 216 S N 0.404 116.045 115.700 -0.099 0.000 2.599 216 S HA 0.577 5.047 4.470 -0.000 0.000 0.294 216 S C -0.297 174.241 174.600 -0.104 0.000 1.094 216 S CA -0.427 57.708 58.200 -0.108 0.000 0.931 216 S CB 1.670 64.784 63.200 -0.145 0.000 1.093 216 S HN 0.736 nan 8.310 nan 0.000 0.488 217 S N 2.351 118.004 115.700 -0.078 0.000 2.572 217 S HA 0.228 4.698 4.470 -0.000 0.000 0.279 217 S C 1.188 175.779 174.600 -0.016 0.000 1.341 217 S CA -0.197 57.980 58.200 -0.039 0.000 1.043 217 S CB 0.737 63.931 63.200 -0.010 0.000 0.887 217 S HN 0.858 nan 8.310 nan 0.000 0.516 218 R N 2.571 123.062 120.500 -0.016 0.000 2.075 218 R HA -0.032 4.307 4.340 -0.000 0.000 0.232 218 R C 2.391 178.694 176.300 0.004 0.000 1.126 218 R CA 1.297 57.390 56.100 -0.011 0.000 0.963 218 R CB -0.252 30.051 30.300 0.005 0.000 0.858 218 R HN 0.809 nan 8.270 nan 0.000 0.435 219 R N -0.892 119.623 120.500 0.025 0.000 2.091 219 R HA -0.209 4.131 4.340 -0.000 0.000 0.238 219 R C 2.175 178.502 176.300 0.046 0.000 1.136 219 R CA 1.946 58.059 56.100 0.023 0.000 0.959 219 R CB -0.506 29.816 30.300 0.037 0.000 0.856 219 R HN 0.321 nan 8.270 nan 0.000 0.437 220 Y N 0.773 121.068 120.300 -0.008 0.000 2.200 220 Y HA -0.157 4.393 4.550 -0.000 0.000 0.290 220 Y C 2.332 178.261 175.900 0.048 0.000 1.137 220 Y CA 1.443 59.599 58.100 0.093 0.000 1.163 220 Y CB -0.170 38.343 38.460 0.088 0.000 0.988 220 Y HN 0.059 nan 8.280 nan 0.000 0.518 221 A N -1.151 121.699 122.820 0.050 0.000 1.969 221 A HA -0.135 4.184 4.320 -0.000 0.000 0.218 221 A C 2.168 179.690 177.584 -0.104 0.000 1.169 221 A CA 2.041 53.946 52.037 -0.220 0.000 0.635 221 A CB -1.130 17.462 19.000 -0.680 0.000 0.810 221 A HN 0.473 nan 8.150 nan 0.000 0.445 222 T N 0.160 114.681 114.554 -0.054 0.000 2.777 222 T HA 0.041 4.391 4.350 -0.000 0.000 0.266 222 T C 2.197 176.808 174.700 -0.149 0.000 1.040 222 T CA 1.412 63.505 62.100 -0.012 0.000 1.141 222 T CB -0.329 68.529 68.868 -0.017 0.000 0.868 222 T HN 0.559 nan 8.240 nan 0.000 0.444 223 A N 0.168 122.783 122.820 -0.341 0.000 1.968 223 A HA 0.049 4.369 4.320 -0.000 0.000 0.217 223 A C 0.899 177.888 177.584 -0.991 0.000 1.169 223 A CA 0.544 52.099 52.037 -0.803 0.000 0.638 223 A CB -0.448 17.873 19.000 -1.132 0.000 0.812 223 A HN 0.723 nan 8.150 nan 0.000 0.446 224 W N -1.177 120.011 121.300 -0.186 0.000 1.187 224 W HA 0.452 5.112 4.660 -0.001 0.000 0.297 224 W C 1.388 177.930 176.519 0.038 0.000 0.842 224 W CA -0.382 56.865 57.345 -0.163 0.000 2.286 224 W CB 0.065 29.241 29.460 -0.472 0.000 1.736 224 W HN 0.203 nan 8.180 nan 0.000 0.507 225 G N 1.810 110.780 108.800 0.283 0.000 2.480 225 G HA2 -0.221 3.738 3.960 -0.000 0.000 0.216 225 G HA3 -0.221 3.738 3.960 -0.000 0.000 0.216 225 G C -0.578 174.620 174.900 0.496 0.000 1.200 225 G CA 1.376 46.778 45.100 0.503 0.000 0.782 225 G HN 0.075 nan 8.290 nan 0.000 0.554 226 P HA -0.153 nan 4.420 nan 0.000 0.216 226 P C 1.609 179.104 177.300 0.325 0.000 1.153 226 P CA 0.901 64.185 63.100 0.307 0.000 0.858 226 P CB -0.141 31.713 31.700 0.258 0.000 0.789 227 F N 0.026 120.086 119.950 0.184 0.000 2.102 227 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 227 F C 1.975 177.791 175.800 0.027 0.000 1.105 227 F CA 1.354 59.387 58.000 0.055 0.000 1.239 227 F CB -0.948 37.996 39.000 -0.093 0.000 0.991 227 F HN -0.307 nan 8.300 nan 0.000 0.474 228 V N 0.887 120.863 119.914 0.104 0.000 2.343 228 V HA -0.356 3.764 4.120 -0.000 0.000 0.247 228 V C 2.494 178.603 176.094 0.026 0.000 1.051 228 V CA 2.314 64.586 62.300 -0.048 0.000 1.036 228 V CB -0.940 30.834 31.823 -0.081 0.000 0.654 228 V HN 0.534 nan 8.190 nan 0.000 0.451 229 Q N -0.342 119.626 119.800 0.279 0.000 2.077 229 Q HA -0.319 4.020 4.340 -0.000 0.000 0.206 229 Q C 2.276 178.352 176.000 0.127 0.000 0.989 229 Q CA 2.314 58.290 55.803 0.288 0.000 0.853 229 Q CB -0.127 28.800 28.738 0.314 0.000 0.907 229 Q HN 0.705 nan 8.270 nan 0.000 0.418 230 Q N -0.644 119.224 119.800 0.112 0.000 2.119 230 Q HA -0.100 4.240 4.340 -0.000 0.000 0.201 230 Q C 2.170 178.249 176.000 0.132 0.000 0.972 230 Q CA 1.417 57.309 55.803 0.148 0.000 0.847 230 Q CB 0.154 29.078 28.738 0.310 0.000 0.903 230 Q HN 0.238 nan 8.270 nan 0.000 0.433 231 V N 0.596 120.481 119.914 -0.048 0.000 2.287 231 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 231 V C 2.207 178.226 176.094 -0.125 0.000 1.053 231 V CA 1.521 63.736 62.300 -0.141 0.000 1.027 231 V CB -0.422 31.111 31.823 -0.482 0.000 0.646 231 V HN 0.461 nan 8.190 nan 0.000 0.447 232 M N 0.218 119.737 119.600 -0.134 0.000 2.108 232 M HA -0.117 4.362 4.480 -0.000 0.000 0.261 232 M C 2.377 178.624 176.300 -0.089 0.000 1.066 232 M CA 2.154 57.358 55.300 -0.160 0.000 1.107 232 M CB -1.967 30.611 32.600 -0.037 0.000 1.356 232 M HN 0.457 nan 8.290 nan 0.000 0.406 233 G N -0.245 108.543 108.800 -0.020 0.000 2.469 233 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.219 233 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.219 233 G C 1.546 176.431 174.900 -0.025 0.000 1.150 233 G CA 1.732 46.827 45.100 -0.008 0.000 0.763 233 G HN 0.437 nan 8.290 nan 0.000 0.561 234 T N 1.335 115.875 114.554 -0.024 0.000 2.777 234 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 234 T C 2.428 177.117 174.700 -0.018 0.000 1.040 234 T CA 0.856 62.945 62.100 -0.019 0.000 1.141 234 T CB -0.198 68.674 68.868 0.007 0.000 0.868 234 T HN 0.158 nan 8.240 nan 0.000 0.444 235 L N 1.671 122.862 121.223 -0.053 0.000 2.131 235 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 235 L C 2.758 179.589 176.870 -0.064 0.000 1.092 235 L CA 0.965 55.764 54.840 -0.070 0.000 0.759 235 L CB -0.714 41.205 42.059 -0.232 0.000 0.903 235 L HN 0.340 nan 8.230 nan 0.000 0.435 236 N N 0.084 118.740 118.700 -0.073 0.000 2.120 236 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 236 N C 1.842 177.334 175.510 -0.031 0.000 1.024 236 N CA 1.389 54.410 53.050 -0.048 0.000 0.852 236 N CB 0.101 38.568 38.487 -0.034 0.000 1.003 236 N HN 0.326 nan 8.380 nan 0.000 0.424 237 Q N 0.685 120.470 119.800 -0.025 0.000 2.119 237 Q HA 0.036 4.376 4.340 -0.000 0.000 0.201 237 Q C 2.142 178.131 176.000 -0.017 0.000 0.972 237 Q CA 1.190 56.983 55.803 -0.017 0.000 0.847 237 Q CB -0.777 27.953 28.738 -0.014 0.000 0.903 237 Q HN 0.477 nan 8.270 nan 0.000 0.433 238 A N 1.323 124.132 122.820 -0.019 0.000 1.917 238 A HA -0.273 4.047 4.320 -0.000 0.000 0.219 238 A C 1.911 179.470 177.584 -0.043 0.000 1.182 238 A CA 2.098 54.114 52.037 -0.034 0.000 0.633 238 A CB -0.835 18.146 19.000 -0.033 0.000 0.819 238 A HN 0.448 nan 8.150 nan 0.000 0.448 239 D N -0.794 119.588 120.400 -0.031 0.000 2.182 239 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 239 D C 1.889 178.169 176.300 -0.033 0.000 0.986 239 D CA 1.580 55.560 54.000 -0.032 0.000 0.847 239 D CB -0.444 40.336 40.800 -0.034 0.000 0.942 239 D HN 0.329 nan 8.370 nan 0.000 0.467 240 G N 0.127 108.911 108.800 -0.027 0.000 2.448 240 G HA2 -0.206 3.753 3.960 -0.000 0.000 0.219 240 G HA3 -0.206 3.753 3.960 -0.000 0.000 0.219 240 G C 1.680 176.569 174.900 -0.018 0.000 1.127 240 G CA 0.522 45.610 45.100 -0.020 0.000 0.766 240 G HN 0.357 nan 8.290 nan 0.000 0.552 241 L N -0.022 121.188 121.223 -0.023 0.000 2.081 241 L HA -0.126 4.213 4.340 -0.000 0.000 0.212 241 L C 2.833 179.689 176.870 -0.023 0.000 1.080 241 L CA 0.735 55.564 54.840 -0.017 0.000 0.754 241 L CB -0.390 41.641 42.059 -0.046 0.000 0.893 241 L HN 0.228 nan 8.230 nan 0.000 0.433 242 L N -1.040 120.161 121.223 -0.035 0.000 2.127 242 L HA -0.200 4.140 4.340 -0.000 0.000 0.211 242 L C 2.584 179.438 176.870 -0.027 0.000 1.089 242 L CA 1.087 55.906 54.840 -0.035 0.000 0.757 242 L CB -0.449 41.587 42.059 -0.038 0.000 0.899 242 L HN 0.317 nan 8.230 nan 0.000 0.434 243 E N 0.210 120.397 120.200 -0.021 0.000 2.110 243 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 243 E C 2.184 178.777 176.600 -0.012 0.000 0.950 243 E CA 0.635 57.025 56.400 -0.017 0.000 0.840 243 E CB 0.012 29.704 29.700 -0.014 0.000 0.809 243 E HN 0.494 nan 8.360 nan 0.000 0.465 244 R N 0.699 121.194 120.500 -0.008 0.000 2.235 244 R HA -0.005 4.335 4.340 -0.000 0.000 0.213 244 R C 0.234 176.533 176.300 -0.000 0.000 1.059 244 R CA 1.236 57.334 56.100 -0.004 0.000 0.997 244 R CB 0.091 30.390 30.300 -0.002 0.000 0.884 244 R HN -0.144 nan 8.270 nan 0.000 0.462 245 D N 0.440 120.842 120.400 0.002 0.000 2.945 245 D HA 0.161 4.801 4.640 -0.000 0.000 0.369 245 D C 0.583 176.884 176.300 0.000 0.000 1.294 245 D CA -0.427 53.578 54.000 0.009 0.000 0.778 245 D CB 0.455 41.276 40.800 0.035 0.000 1.188 245 D HN 0.118 nan 8.370 nan 0.000 0.479 246 R N 0.418 120.912 120.500 -0.010 0.000 2.070 246 R HA -0.113 4.227 4.340 -0.000 0.000 0.233 246 R C 1.738 178.026 176.300 -0.020 0.000 1.137 246 R CA 1.828 57.916 56.100 -0.019 0.000 0.945 246 R CB 0.064 30.350 30.300 -0.023 0.000 0.845 246 R HN 0.258 nan 8.270 nan 0.000 0.430 247 A N -0.116 122.695 122.820 -0.016 0.000 1.929 247 A HA 0.007 4.327 4.320 -0.000 0.000 0.216 247 A C 2.300 179.876 177.584 -0.013 0.000 1.176 247 A CA 1.424 53.450 52.037 -0.018 0.000 0.628 247 A CB -0.914 18.076 19.000 -0.017 0.000 0.816 247 A HN 0.586 nan 8.150 nan 0.000 0.444 248 G N -0.640 108.158 108.800 -0.003 0.000 2.418 248 G HA2 -0.123 3.836 3.960 -0.000 0.000 0.217 248 G HA3 -0.123 3.836 3.960 -0.000 0.000 0.217 248 G C 1.801 176.712 174.900 0.019 0.000 1.158 248 G CA 1.281 46.387 45.100 0.010 0.000 0.771 248 G HN 0.472 nan 8.290 nan 0.000 0.545 249 S N 0.469 116.174 115.700 0.009 0.000 2.368 249 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 249 S C 2.276 176.859 174.600 -0.029 0.000 1.030 249 S CA 0.828 59.020 58.200 -0.013 0.000 0.999 249 S CB -0.217 62.964 63.200 -0.033 0.000 0.844 249 S HN 0.371 nan 8.310 nan 0.000 0.459 250 I N 1.556 122.107 120.570 -0.032 0.000 2.163 250 I HA -0.252 3.917 4.170 -0.000 0.000 0.243 250 I C 2.581 178.677 176.117 -0.035 0.000 1.085 250 I CA 1.355 62.631 61.300 -0.041 0.000 1.347 250 I CB -0.278 37.696 38.000 -0.044 0.000 1.044 250 I HN 0.253 nan 8.210 nan 0.000 0.408 251 K N 0.437 120.823 120.400 -0.024 0.000 2.032 251 K HA -0.193 4.126 4.320 -0.000 0.000 0.209 251 K C 2.078 178.668 176.600 -0.017 0.000 1.048 251 K CA 2.126 58.401 56.287 -0.020 0.000 0.927 251 K CB -0.134 32.358 32.500 -0.014 0.000 0.712 251 K HN 0.256 nan 8.250 nan 0.000 0.441 252 T N 2.039 116.589 114.554 -0.007 0.000 2.708 252 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 252 T C 1.890 176.573 174.700 -0.028 0.000 1.037 252 T CA 1.498 63.597 62.100 -0.003 0.000 1.146 252 T CB -0.189 68.702 68.868 0.038 0.000 0.865 252 T HN 0.156 nan 8.240 nan 0.000 0.435 253 L N 0.841 122.038 121.223 -0.043 0.000 2.046 253 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 253 L C 3.068 179.907 176.870 -0.052 0.000 1.077 253 L CA 1.294 56.100 54.840 -0.056 0.000 0.747 253 L CB -0.738 41.283 42.059 -0.064 0.000 0.896 253 L HN 0.236 nan 8.230 nan 0.000 0.432 254 A N -0.211 122.580 122.820 -0.049 0.000 1.877 254 A HA -0.300 4.020 4.320 -0.000 0.000 0.216 254 A C 2.234 179.794 177.584 -0.040 0.000 1.186 254 A CA 2.000 54.007 52.037 -0.050 0.000 0.620 254 A CB -0.617 18.356 19.000 -0.045 0.000 0.822 254 A HN 0.444 nan 8.150 nan 0.000 0.443 255 Q N -0.105 119.676 119.800 -0.032 0.000 2.061 255 Q HA -0.132 4.208 4.340 -0.000 0.000 0.204 255 Q C 1.830 177.815 176.000 -0.025 0.000 0.984 255 Q CA 2.519 58.307 55.803 -0.025 0.000 0.846 255 Q CB -0.559 28.167 28.738 -0.019 0.000 0.902 255 Q HN 0.319 nan 8.270 nan 0.000 0.421 256 V N 0.493 120.389 119.914 -0.029 0.000 2.323 256 V HA -0.207 3.913 4.120 -0.000 0.000 0.244 256 V C 2.359 178.437 176.094 -0.026 0.000 1.041 256 V CA 1.883 64.166 62.300 -0.027 0.000 1.025 256 V CB -0.714 31.087 31.823 -0.037 0.000 0.656 256 V HN 0.647 nan 8.190 nan 0.000 0.451 257 S N -0.132 115.544 115.700 -0.039 0.000 2.461 257 S HA 0.145 4.614 4.470 -0.000 0.000 0.228 257 S C 1.806 176.375 174.600 -0.051 0.000 1.005 257 S CA 0.926 59.096 58.200 -0.050 0.000 0.942 257 S CB 0.263 63.416 63.200 -0.078 0.000 0.776 257 S HN 1.181 nan 8.310 nan 0.000 0.514 258 G N 0.936 109.710 108.800 -0.043 0.000 2.184 258 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.264 258 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.264 258 G C -0.018 174.850 174.900 -0.052 0.000 0.975 258 G CA 0.432 45.509 45.100 -0.039 0.000 0.642 258 G HN 0.558 nan 8.290 nan 0.000 0.536 259 L N 1.597 122.777 121.223 -0.072 0.000 2.439 259 L HA 0.366 4.706 4.340 -0.000 0.000 0.269 259 L C -1.476 175.354 176.870 -0.066 0.000 1.179 259 L CA -1.989 52.800 54.840 -0.086 0.000 0.828 259 L CB 0.463 42.451 42.059 -0.118 0.000 1.106 259 L HN -0.094 nan 8.230 nan 0.000 0.467 260 P HA 0.037 nan 4.420 nan 0.000 0.265 260 P C -2.149 175.115 177.300 -0.059 0.000 1.193 260 P CA -1.070 61.999 63.100 -0.051 0.000 0.765 260 P CB 0.108 31.780 31.700 -0.047 0.000 0.823 261 P HA -0.259 nan 4.420 nan 0.000 0.216 261 P C 1.360 178.622 177.300 -0.063 0.000 1.154 261 P CA 2.263 65.331 63.100 -0.054 0.000 0.865 261 P CB -0.304 31.370 31.700 -0.042 0.000 0.789 262 A N -0.862 121.922 122.820 -0.060 0.000 1.908 262 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 262 A C 2.343 179.873 177.584 -0.091 0.000 1.181 262 A CA 1.907 53.904 52.037 -0.068 0.000 0.627 262 A CB -1.684 17.283 19.000 -0.054 0.000 0.818 262 A HN 0.048 nan 8.150 nan 0.000 0.445 263 V N -0.439 119.421 119.914 -0.091 0.000 2.307 263 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 263 V C 2.594 178.612 176.094 -0.127 0.000 1.045 263 V CA 1.955 64.188 62.300 -0.112 0.000 1.024 263 V CB -0.758 31.001 31.823 -0.106 0.000 0.651 263 V HN 0.381 nan 8.190 nan 0.000 0.449 264 V N 0.000 119.849 119.914 -0.108 0.000 2.287 264 V HA -0.335 3.785 4.120 -0.000 0.000 0.248 264 V C 2.440 178.465 176.094 -0.116 0.000 1.053 264 V CA 2.459 64.697 62.300 -0.104 0.000 1.027 264 V CB -0.666 31.108 31.823 -0.083 0.000 0.646 264 V HN 0.677 nan 8.190 nan 0.000 0.447 265 E N -0.057 120.075 120.200 -0.112 0.000 2.085 265 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 265 E C 2.405 178.894 176.600 -0.185 0.000 0.994 265 E CA 1.380 57.708 56.400 -0.120 0.000 0.801 265 E CB -0.041 29.602 29.700 -0.096 0.000 0.743 265 E HN 0.279 nan 8.360 nan 0.000 0.453 266 R N 0.051 120.414 120.500 -0.229 0.000 2.096 266 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 266 R C 2.592 178.509 176.300 -0.638 0.000 1.127 266 R CA 1.867 57.720 56.100 -0.412 0.000 0.968 266 R CB -1.289 28.809 30.300 -0.337 0.000 0.861 266 R HN 0.491 nan 8.270 nan 0.000 0.440 267 T N -1.415 112.945 114.554 -0.323 0.000 2.788 267 T HA -0.091 4.259 4.350 -0.000 0.000 0.268 267 T C 1.912 176.534 174.700 -0.131 0.000 1.044 267 T CA 1.276 63.284 62.100 -0.153 0.000 1.139 267 T CB -0.294 68.543 68.868 -0.051 0.000 0.867 267 T HN 0.175 nan 8.240 nan 0.000 0.454 268 L N 0.817 121.950 121.223 -0.150 0.000 2.109 268 L HA 0.157 4.497 4.340 -0.000 0.000 0.207 268 L C 3.402 180.209 176.870 -0.106 0.000 1.086 268 L CA 1.037 55.819 54.840 -0.097 0.000 0.760 268 L CB -0.965 41.044 42.059 -0.083 0.000 0.910 268 L HN 0.378 nan 8.230 nan 0.000 0.437 269 A N -0.112 122.591 122.820 -0.195 0.000 1.978 269 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 269 A C 1.833 179.381 177.584 -0.060 0.000 1.170 269 A CA 1.596 53.536 52.037 -0.163 0.000 0.636 269 A CB -0.961 17.903 19.000 -0.226 0.000 0.810 269 A HN 0.557 nan 8.150 nan 0.000 0.448 270 H N -1.460 117.619 119.070 0.015 0.000 2.547 270 H HA 0.160 4.716 4.556 0.000 0.000 0.266 270 H C 0.310 175.665 175.328 0.045 0.000 0.988 270 H CA -0.101 55.982 56.048 0.058 0.000 1.147 270 H CB 0.157 29.988 29.762 0.116 0.000 1.365 270 H HN 0.278 nan 8.280 nan 0.000 0.589 271 R N 2.125 122.692 120.500 0.112 0.000 2.387 271 R HA 0.235 4.575 4.340 -0.000 0.000 0.314 271 R C -2.398 173.919 176.300 0.029 0.000 0.958 271 R CA -1.917 54.219 56.100 0.060 0.000 0.846 271 R CB 1.411 31.728 30.300 0.029 0.000 1.147 271 R HN 0.133 nan 8.270 nan 0.000 0.447 272 P HA 0.301 nan 4.420 nan 0.000 0.293 272 P C -2.614 174.677 177.300 -0.016 0.000 1.304 272 P CA -1.778 61.324 63.100 0.005 0.000 0.767 272 P CB -0.317 31.388 31.700 0.008 0.000 1.247 273 P HA 0.184 nan 4.420 nan 0.000 0.264 273 P C -0.627 176.631 177.300 -0.070 0.000 1.183 273 P CA 0.493 63.571 63.100 -0.038 0.000 0.763 273 P CB -0.067 31.616 31.700 -0.028 0.000 0.807 274 A N 1.648 124.411 122.820 -0.095 0.000 3.410 274 A HA 0.413 4.733 4.320 -0.000 0.000 0.276 274 A C 0.095 177.576 177.584 -0.171 0.000 0.995 274 A CA -0.371 51.565 52.037 -0.170 0.000 0.934 274 A CB -0.231 18.671 19.000 -0.163 0.000 1.191 274 A HN 0.436 nan 8.150 nan 0.000 0.511 275 S N 0.146 115.755 115.700 -0.152 0.000 2.545 275 S HA 0.485 4.954 4.470 -0.000 0.000 0.275 275 S C 0.355 174.873 174.600 -0.136 0.000 1.299 275 S CA -0.432 57.705 58.200 -0.105 0.000 1.048 275 S CB 1.503 64.665 63.200 -0.064 0.000 0.938 275 S HN 1.302 nan 8.310 nan 0.000 0.496 276 V N 4.383 124.252 119.914 -0.074 0.000 2.599 276 V HA 0.240 4.360 4.120 -0.000 0.000 0.300 276 V C 0.047 176.150 176.094 0.014 0.000 1.034 276 V CA 0.609 62.891 62.300 -0.030 0.000 1.115 276 V CB -0.083 31.716 31.823 -0.040 0.000 0.934 276 V HN 1.075 nan 8.190 nan 0.000 0.485 277 Q N 5.668 125.535 119.800 0.112 0.000 2.615 277 Q HA 0.641 4.981 4.340 -0.000 0.000 0.298 277 Q C -3.015 173.175 176.000 0.317 0.000 1.023 277 Q CA -2.335 53.584 55.803 0.194 0.000 0.768 277 Q CB 1.556 30.417 28.738 0.206 0.000 1.500 277 Q HN 0.387 nan 8.270 nan 0.000 0.441 278 P HA 0.055 nan 4.420 nan 0.000 0.269 278 P C -0.797 176.687 177.300 0.307 0.000 1.209 278 P CA -0.281 62.971 63.100 0.253 0.000 0.776 278 P CB 0.309 32.089 31.700 0.135 0.000 0.876 279 L N 1.971 123.366 121.223 0.288 0.000 2.513 279 L HA 0.055 4.394 4.340 -0.000 0.000 0.272 279 L C 1.112 177.989 176.870 0.011 0.000 1.187 279 L CA 0.984 55.930 54.840 0.176 0.000 0.895 279 L CB -0.578 41.582 42.059 0.168 0.000 1.147 279 L HN 0.426 nan 8.230 nan 0.000 0.483 280 S N 2.305 117.924 115.700 -0.136 0.000 2.669 280 S HA 0.604 5.073 4.470 -0.000 0.000 0.270 280 S C 1.273 175.782 174.600 -0.152 0.000 1.225 280 S CA -0.314 57.800 58.200 -0.145 0.000 0.991 280 S CB 1.324 64.397 63.200 -0.211 0.000 0.987 280 S HN 0.673 nan 8.310 nan 0.000 0.552 281 A N 0.749 123.501 122.820 -0.114 0.000 1.917 281 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 281 A C 2.279 179.788 177.584 -0.125 0.000 1.182 281 A CA 1.583 53.558 52.037 -0.103 0.000 0.633 281 A CB -1.018 17.938 19.000 -0.074 0.000 0.819 281 A HN 0.763 nan 8.150 nan 0.000 0.448 282 Q N -0.481 119.231 119.800 -0.147 0.000 2.119 282 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 282 Q C 2.346 178.235 176.000 -0.185 0.000 0.972 282 Q CA 1.385 57.102 55.803 -0.143 0.000 0.847 282 Q CB -0.948 27.712 28.738 -0.131 0.000 0.903 282 Q HN 0.473 nan 8.270 nan 0.000 0.433 283 V N 1.154 120.883 119.914 -0.309 0.000 2.287 283 V HA -0.257 3.862 4.120 -0.000 0.000 0.248 283 V C 2.292 178.287 176.094 -0.166 0.000 1.053 283 V CA 1.588 63.665 62.300 -0.371 0.000 1.027 283 V CB -0.527 30.825 31.823 -0.786 0.000 0.646 283 V HN 0.260 nan 8.190 nan 0.000 0.447 284 I N -0.545 119.924 120.570 -0.168 0.000 2.226 284 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 284 I C 2.503 178.537 176.117 -0.138 0.000 1.100 284 I CA 1.653 62.849 61.300 -0.174 0.000 1.374 284 I CB -0.431 37.469 38.000 -0.166 0.000 1.057 284 I HN 0.235 nan 8.210 nan 0.000 0.413 285 K N 0.836 121.172 120.400 -0.107 0.000 2.097 285 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 285 K C 2.242 178.812 176.600 -0.049 0.000 1.049 285 K CA 1.453 57.695 56.287 -0.074 0.000 0.933 285 K CB -0.263 32.200 32.500 -0.062 0.000 0.717 285 K HN 0.333 nan 8.250 nan 0.000 0.442 286 A N 0.965 123.757 122.820 -0.047 0.000 1.930 286 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 286 A C 2.141 179.741 177.584 0.027 0.000 1.175 286 A CA 1.505 53.539 52.037 -0.004 0.000 0.627 286 A CB -0.420 18.577 19.000 -0.006 0.000 0.815 286 A HN 0.228 nan 8.150 nan 0.000 0.443 287 Q N -0.597 119.210 119.800 0.012 0.000 2.079 287 Q HA -0.210 4.130 4.340 -0.000 0.000 0.200 287 Q C 2.162 178.141 176.000 -0.034 0.000 0.974 287 Q CA 2.184 57.991 55.803 0.006 0.000 0.840 287 Q CB -0.366 28.298 28.738 -0.123 0.000 0.898 287 Q HN 0.615 nan 8.270 nan 0.000 0.430 288 Q N -0.266 119.494 119.800 -0.066 0.000 2.096 288 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 288 Q C 1.851 177.855 176.000 0.007 0.000 0.982 288 Q CA 2.123 57.900 55.803 -0.043 0.000 0.850 288 Q CB -0.742 27.962 28.738 -0.057 0.000 0.901 288 Q HN 0.467 nan 8.270 nan 0.000 0.422 289 A N -0.928 121.903 122.820 0.019 0.000 1.902 289 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 289 A C 2.290 179.931 177.584 0.094 0.000 1.181 289 A CA 2.038 54.104 52.037 0.048 0.000 0.623 289 A CB -1.021 18.003 19.000 0.039 0.000 0.818 289 A HN 0.495 nan 8.150 nan 0.000 0.443 290 T N 0.249 114.867 114.554 0.106 0.000 2.737 290 T HA 0.018 4.368 4.350 -0.000 0.000 0.265 290 T C 2.269 177.090 174.700 0.202 0.000 1.038 290 T CA 1.506 63.713 62.100 0.179 0.000 1.144 290 T CB -0.524 68.427 68.868 0.138 0.000 0.866 290 T HN 0.613 nan 8.240 nan 0.000 0.434 291 A N 2.351 125.228 122.820 0.095 0.000 1.892 291 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 291 A C 2.092 179.768 177.584 0.154 0.000 1.188 291 A CA 2.122 54.209 52.037 0.082 0.000 0.631 291 A CB -0.836 18.172 19.000 0.014 0.000 0.822 291 A HN 0.387 nan 8.150 nan 0.000 0.447 292 D N -0.671 119.805 120.400 0.127 0.000 2.144 292 D HA -0.114 4.526 4.640 -0.000 0.000 0.199 292 D C 1.838 178.249 176.300 0.185 0.000 0.984 292 D CA 1.359 55.447 54.000 0.147 0.000 0.834 292 D CB -0.435 40.421 40.800 0.093 0.000 0.955 292 D HN 0.397 nan 8.370 nan 0.000 0.465 293 L N -0.373 120.961 121.223 0.184 0.000 2.056 293 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 293 L C 1.971 178.913 176.870 0.120 0.000 1.078 293 L CA 1.421 56.344 54.840 0.139 0.000 0.749 293 L CB -0.633 41.515 42.059 0.148 0.000 0.901 293 L HN -0.155 nan 8.230 nan 0.000 0.433 294 F N -1.338 118.643 119.950 0.051 0.000 2.171 294 F HA -0.216 4.312 4.527 0.002 0.000 0.300 294 F C 2.413 178.229 175.800 0.028 0.000 1.090 294 F CA 1.959 59.974 58.000 0.026 0.000 1.293 294 F CB -0.879 38.126 39.000 0.008 0.000 1.013 294 F HN 0.201 nan 8.300 nan 0.000 0.486 295 Y N 0.454 120.820 120.300 0.109 0.000 2.163 295 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 295 Y C 2.383 178.289 175.900 0.009 0.000 1.136 295 Y CA 1.197 59.317 58.100 0.033 0.000 1.147 295 Y CB -0.888 37.584 38.460 0.019 0.000 0.987 295 Y HN -0.029 nan 8.280 nan 0.000 0.509 296 A N -0.032 122.767 122.820 -0.036 0.000 1.940 296 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 296 A C 1.879 179.368 177.584 -0.158 0.000 1.176 296 A CA 1.836 53.805 52.037 -0.113 0.000 0.631 296 A CB -0.554 18.443 19.000 -0.005 0.000 0.814 296 A HN 0.560 nan 8.150 nan 0.000 0.446 297 Q N -0.953 118.766 119.800 -0.135 0.000 2.322 297 Q HA 0.083 4.423 4.340 -0.000 0.000 0.203 297 Q C -0.212 175.707 176.000 -0.135 0.000 0.923 297 Q CA 0.147 55.863 55.803 -0.144 0.000 0.949 297 Q CB -0.003 28.617 28.738 -0.196 0.000 1.039 297 Q HN 0.686 nan 8.270 nan 0.000 0.496 298 R N -0.175 120.219 120.500 -0.177 0.000 3.758 298 R HA -0.191 4.149 4.340 -0.000 0.000 0.299 298 R C 0.611 176.882 176.300 -0.048 0.000 1.182 298 R CA 0.469 56.477 56.100 -0.153 0.000 0.809 298 R CB -2.323 27.904 30.300 -0.122 0.000 1.249 298 R HN 0.269 nan 8.270 nan 0.000 0.497 299 L N -0.197 121.010 121.223 -0.027 0.000 2.529 299 L HA 0.214 4.554 4.340 -0.000 0.000 0.223 299 L C 0.916 177.795 176.870 0.016 0.000 1.113 299 L CA 0.577 55.458 54.840 0.068 0.000 0.861 299 L CB 0.203 42.282 42.059 0.034 0.000 1.012 299 L HN 0.098 nan 8.230 nan 0.000 0.461 300 L N 0.222 121.440 121.223 -0.008 0.000 2.362 300 L HA 0.341 4.681 4.340 -0.000 0.000 0.271 300 L C -1.512 175.386 176.870 0.048 0.000 1.002 300 L CA -1.448 53.332 54.840 -0.100 0.000 0.818 300 L CB 2.350 44.355 42.059 -0.091 0.000 1.298 300 L HN -0.251 nan 8.230 nan 0.000 0.420 301 P HA 0.020 nan 4.420 nan 0.000 0.227 301 P C -0.220 177.151 177.300 0.119 0.000 1.161 301 P CA 0.853 63.991 63.100 0.063 0.000 0.788 301 P CB 0.527 32.236 31.700 0.015 0.000 0.822 302 K N 0.007 120.445 120.400 0.062 0.000 2.385 302 K HA 0.351 4.671 4.320 -0.000 0.000 0.248 302 K C 0.086 176.579 176.600 -0.178 0.000 0.955 302 K CA -1.040 55.224 56.287 -0.040 0.000 0.816 302 K CB 1.882 34.342 32.500 -0.066 0.000 1.250 302 K HN -0.208 nan 8.250 nan 0.000 0.434 303 R N 1.366 121.557 120.500 -0.514 0.000 2.491 303 R HA 0.211 4.551 4.340 -0.000 0.000 0.283 303 R C -0.750 175.402 176.300 -0.246 0.000 1.072 303 R CA -0.254 55.494 56.100 -0.587 0.000 1.048 303 R CB 0.263 30.137 30.300 -0.709 0.000 0.983 303 R HN 0.305 nan 8.270 nan 0.000 0.450 304 V N 6.546 126.369 119.914 -0.151 0.000 2.435 304 V HA 0.348 4.468 4.120 -0.000 0.000 0.290 304 V C 0.233 176.283 176.094 -0.074 0.000 1.030 304 V CA -0.708 61.540 62.300 -0.086 0.000 0.881 304 V CB 1.716 33.509 31.823 -0.050 0.000 0.983 304 V HN 0.538 nan 8.190 nan 0.000 0.445 305 L N 5.274 126.461 121.223 -0.060 0.000 2.262 305 L HA 0.369 4.709 4.340 -0.000 0.000 0.288 305 L C 0.906 177.752 176.870 -0.040 0.000 1.035 305 L CA -0.219 54.588 54.840 -0.054 0.000 0.820 305 L CB 1.503 43.532 42.059 -0.051 0.000 1.204 305 L HN 0.472 nan 8.230 nan 0.000 0.424 306 V N 2.437 122.306 119.914 -0.075 0.000 2.346 306 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 306 V C 2.331 178.346 176.094 -0.132 0.000 1.037 306 V CA 1.853 64.073 62.300 -0.134 0.000 1.029 306 V CB -0.339 31.320 31.823 -0.273 0.000 0.663 306 V HN 0.955 nan 8.190 nan 0.000 0.454 307 A N 0.925 123.678 122.820 -0.111 0.000 1.892 307 A HA -0.166 4.154 4.320 -0.000 0.000 0.218 307 A C 0.544 178.110 177.584 -0.030 0.000 1.188 307 A CA 2.280 54.266 52.037 -0.085 0.000 0.631 307 A CB -2.008 16.951 19.000 -0.068 0.000 0.822 307 A HN 0.550 nan 8.150 nan 0.000 0.447 308 P HA -0.017 nan 4.420 nan 0.000 0.225 308 P C 1.006 178.341 177.300 0.058 0.000 1.148 308 P CA 1.472 64.582 63.100 0.018 0.000 0.779 308 P CB -0.005 31.699 31.700 0.008 0.000 0.780 309 A N -1.233 121.639 122.820 0.085 0.000 2.345 309 A HA 0.185 4.505 4.320 -0.000 0.000 0.225 309 A C 0.640 178.383 177.584 0.265 0.000 1.243 309 A CA 0.090 52.234 52.037 0.178 0.000 0.875 309 A CB -0.282 18.872 19.000 0.256 0.000 0.929 309 A HN -0.005 nan 8.150 nan 0.000 0.502 310 V N -0.231 119.776 119.914 0.156 0.000 2.465 310 V HA 0.352 4.472 4.120 -0.000 0.000 0.279 310 V C -0.424 175.821 176.094 0.252 0.000 1.045 310 V CA -0.471 61.930 62.300 0.169 0.000 0.938 310 V CB 1.057 32.885 31.823 0.009 0.000 0.986 310 V HN 0.598 nan 8.190 nan 0.000 0.467 311 W N 6.591 127.953 121.300 0.104 0.000 2.761 311 W HA 0.740 5.399 4.660 -0.001 0.000 0.340 311 W C -0.469 176.107 176.519 0.094 0.000 1.072 311 W CA -0.798 56.600 57.345 0.089 0.000 1.215 311 W CB 1.214 30.734 29.460 0.100 0.000 1.420 311 W HN 0.481 nan 8.180 nan 0.000 0.519 312 R N 4.241 124.336 120.500 -0.676 0.000 2.651 312 R HA 0.710 5.050 4.340 -0.000 0.000 0.278 312 R C -0.918 174.450 176.300 -1.553 0.000 1.010 312 R CA -0.716 54.842 56.100 -0.903 0.000 0.896 312 R CB 1.807 31.886 30.300 -0.369 0.000 1.211 312 R HN 0.659 nan 8.270 nan 0.000 0.456 313 A N 4.312 126.263 122.820 -1.447 0.000 2.351 313 A HA 0.471 4.791 4.320 -0.000 0.000 0.257 313 A C -2.120 175.239 177.584 -0.375 0.000 1.087 313 A CA -1.154 50.405 52.037 -0.796 0.000 0.798 313 A CB -0.144 18.706 19.000 -0.251 0.000 1.033 313 A HN 0.558 nan 8.150 nan 0.000 0.488 314 P HA 0.458 nan 4.420 nan 0.000 0.271 314 P C -0.575 176.685 177.300 -0.066 0.000 1.244 314 P CA 0.190 63.224 63.100 -0.110 0.000 0.793 314 P CB 0.373 32.041 31.700 -0.054 0.000 0.984 315 D N 0.000 120.373 120.400 -0.045 0.000 6.856 315 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 315 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 315 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 315 D HN 0.000 nan 8.370 nan 0.000 0.683