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 1h8f_1_B DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQGKAFK NRELQIMRKL DHCNIVRLRY FFYSSGEKKD EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNYTEFAFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.594 174.600 -0.009 0.000 1.055 35 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 35 S CB 0.000 63.202 63.200 0.004 0.000 0.593 36 K N 2.512 122.908 120.400 -0.007 0.000 2.436 36 K HA 0.304 4.627 4.320 0.006 0.000 0.282 36 K C -0.850 175.722 176.600 -0.046 0.000 1.044 36 K CA -0.160 56.112 56.287 -0.024 0.000 1.028 36 K CB 0.225 32.717 32.500 -0.013 0.000 0.919 36 K HN 0.571 nan 8.250 nan 0.000 0.474 37 V N 5.156 125.022 119.914 -0.080 0.000 2.328 37 V HA 0.115 4.238 4.120 0.006 0.000 0.278 37 V C -0.091 175.868 176.094 -0.225 0.000 1.021 37 V CA -0.641 61.581 62.300 -0.129 0.000 0.838 37 V CB 1.360 33.119 31.823 -0.106 0.000 0.999 37 V HN 0.817 nan 8.190 nan 0.000 0.447 38 T N 4.046 118.363 114.554 -0.396 0.000 2.845 38 T HA 0.441 4.794 4.350 0.006 0.000 0.288 38 T C 0.188 174.488 174.700 -0.666 0.000 0.980 38 T CA -0.107 61.655 62.100 -0.563 0.000 1.071 38 T CB 0.999 69.392 68.868 -0.791 0.000 0.941 38 T HN 0.686 nan 8.240 nan 0.000 0.487 39 T N 3.017 117.298 114.554 -0.455 0.000 2.848 39 T HA 0.679 5.032 4.350 0.006 0.000 0.285 39 T C -0.257 174.219 174.700 -0.374 0.000 0.995 39 T CA -0.690 61.178 62.100 -0.387 0.000 0.970 39 T CB 1.224 69.941 68.868 -0.251 0.000 0.976 39 T HN 0.598 nan 8.240 nan 0.000 0.441 40 V N 0.037 119.702 119.914 -0.415 0.000 3.181 40 V HA 0.856 4.979 4.120 0.006 0.000 0.308 40 V C -1.002 174.879 176.094 -0.355 0.000 1.214 40 V CA -1.061 60.975 62.300 -0.440 0.000 1.053 40 V CB 1.947 33.278 31.823 -0.820 0.000 1.069 40 V HN 0.543 nan 8.190 nan 0.000 0.441 41 V N 1.892 121.642 119.914 -0.273 0.000 2.311 41 V HA 0.828 4.951 4.120 0.006 0.000 0.275 41 V C 0.553 176.559 176.094 -0.146 0.000 1.022 41 V CA 0.373 62.566 62.300 -0.179 0.000 0.830 41 V CB 0.526 32.290 31.823 -0.099 0.000 1.012 41 V HN 1.367 nan 8.190 nan 0.000 0.452 42 A N 3.702 126.423 122.820 -0.166 0.000 2.337 42 A HA 0.853 5.176 4.320 0.006 0.000 0.331 42 A C 0.116 177.661 177.584 -0.066 0.000 1.137 42 A CA -0.553 51.444 52.037 -0.066 0.000 0.807 42 A CB 1.295 20.304 19.000 0.015 0.000 1.250 42 A HN 0.613 nan 8.150 nan 0.000 0.468 43 T N 3.613 118.026 114.554 -0.235 0.000 2.767 43 T HA 0.480 4.833 4.350 0.006 0.000 0.288 43 T C -2.547 172.127 174.700 -0.043 0.000 0.963 43 T CA -0.780 61.164 62.100 -0.260 0.000 1.019 43 T CB 0.974 69.445 68.868 -0.662 0.000 0.923 43 T HN 0.394 nan 8.240 nan 0.000 0.468 44 P HA 0.067 nan 4.420 nan 0.000 0.267 44 P C 1.134 178.527 177.300 0.156 0.000 1.201 44 P CA 0.099 63.268 63.100 0.114 0.000 0.775 44 P CB 0.431 32.180 31.700 0.082 0.000 0.854 45 G N 1.516 110.349 108.800 0.055 0.000 2.575 45 G HA2 -0.240 3.723 3.960 0.006 0.000 0.215 45 G HA3 -0.240 3.723 3.960 0.006 0.000 0.215 45 G C 1.000 175.946 174.900 0.076 0.000 1.262 45 G CA 0.955 46.118 45.100 0.106 0.000 0.807 45 G HN 0.437 nan 8.290 nan 0.000 0.567 46 Q N 0.399 120.207 119.800 0.013 0.000 2.226 46 Q HA 0.250 4.594 4.340 0.006 0.000 0.199 46 Q C 1.909 177.931 176.000 0.038 0.000 0.945 46 Q CA 0.410 56.222 55.803 0.016 0.000 0.861 46 Q CB -0.965 27.770 28.738 -0.005 0.000 0.953 46 Q HN 0.413 nan 8.270 nan 0.000 0.490 47 G N 1.785 110.603 108.800 0.031 0.000 2.846 47 G HA2 0.136 4.100 3.960 0.006 0.000 0.257 47 G HA3 0.136 4.100 3.960 0.006 0.000 0.257 47 G C -2.066 172.870 174.900 0.060 0.000 1.253 47 G CA -0.766 44.358 45.100 0.039 0.000 0.918 47 G HN 0.075 nan 8.290 nan 0.000 0.597 48 P HA 0.049 nan 4.420 nan 0.000 0.268 48 P C 0.055 177.398 177.300 0.072 0.000 1.208 48 P CA -0.138 62.997 63.100 0.058 0.000 0.777 48 P CB 0.508 32.236 31.700 0.046 0.000 0.875 49 D N 2.759 123.206 120.400 0.078 0.000 2.848 49 D HA -0.036 4.607 4.640 0.006 0.000 0.232 49 D C -0.379 175.956 176.300 0.058 0.000 1.107 49 D CA 0.215 54.268 54.000 0.088 0.000 1.020 49 D CB -0.290 40.572 40.800 0.104 0.000 1.148 49 D HN 0.045 nan 8.370 nan 0.000 0.453 50 R N 2.102 122.632 120.500 0.050 0.000 2.332 50 R HA 0.309 4.653 4.340 0.006 0.000 0.306 50 R C -2.451 173.866 176.300 0.030 0.000 1.117 50 R CA -1.835 54.286 56.100 0.036 0.000 1.108 50 R CB 1.009 31.330 30.300 0.035 0.000 1.126 50 R HN 0.150 nan 8.270 nan 0.000 0.548 51 P HA -0.083 nan 4.420 nan 0.000 0.264 51 P C -0.415 176.879 177.300 -0.010 0.000 1.179 51 P CA 0.610 63.703 63.100 -0.011 0.000 0.763 51 P CB 0.635 32.320 31.700 -0.024 0.000 0.806 52 Q N 0.587 120.371 119.800 -0.027 0.000 2.528 52 Q HA 0.434 4.777 4.340 0.006 0.000 0.289 52 Q C -0.762 175.165 176.000 -0.122 0.000 1.091 52 Q CA -0.986 54.788 55.803 -0.048 0.000 0.797 52 Q CB 1.957 30.693 28.738 -0.003 0.000 1.466 52 Q HN 0.363 nan 8.270 nan 0.000 0.436 53 E N 0.904 121.029 120.200 -0.125 0.000 2.200 53 E HA 0.401 4.754 4.350 0.006 0.000 0.283 53 E C -1.370 175.099 176.600 -0.218 0.000 1.015 53 E CA -0.370 55.932 56.400 -0.164 0.000 0.819 53 E CB 1.360 30.986 29.700 -0.123 0.000 1.081 53 E HN 0.214 nan 8.360 nan 0.000 0.397 54 V N 2.864 122.605 119.914 -0.288 0.000 2.588 54 V HA 0.356 4.479 4.120 0.006 0.000 0.304 54 V C -0.473 175.468 176.094 -0.255 0.000 1.042 54 V CA -0.732 61.383 62.300 -0.309 0.000 0.877 54 V CB 2.092 33.620 31.823 -0.492 0.000 0.996 54 V HN 0.577 nan 8.190 nan 0.000 0.425 55 S N 3.795 119.386 115.700 -0.181 0.000 2.500 55 S HA 0.880 5.354 4.470 0.006 0.000 0.301 55 S C -1.260 173.292 174.600 -0.079 0.000 1.092 55 S CA -0.579 57.490 58.200 -0.219 0.000 1.030 55 S CB 1.503 64.599 63.200 -0.173 0.000 1.031 55 S HN 0.771 nan 8.310 nan 0.000 0.483 56 Y N -0.948 119.296 120.300 -0.092 0.000 2.588 56 Y HA 0.875 5.429 4.550 0.006 0.000 0.343 56 Y C -0.362 175.510 175.900 -0.047 0.000 1.065 56 Y CA -0.963 57.103 58.100 -0.056 0.000 1.038 56 Y CB 1.099 39.535 38.460 -0.039 0.000 1.297 56 Y HN 0.536 nan 8.280 nan 0.000 0.467 57 T N -0.164 114.516 114.554 0.210 0.000 2.804 57 T HA 0.447 4.800 4.350 0.006 0.000 0.290 57 T C -1.382 173.391 174.700 0.122 0.000 1.099 57 T CA -0.091 62.084 62.100 0.125 0.000 1.011 57 T CB 0.780 69.670 68.868 0.037 0.000 1.291 57 T HN 0.866 nan 8.240 nan 0.000 0.523 58 D N 1.096 121.544 120.400 0.079 0.000 2.775 58 D HA -0.105 4.539 4.640 0.006 0.000 0.235 58 D C -0.448 175.891 176.300 0.066 0.000 1.120 58 D CA 0.804 54.836 54.000 0.053 0.000 0.708 58 D CB -1.784 39.029 40.800 0.022 0.000 1.084 58 D HN 0.552 nan 8.370 nan 0.000 0.434 59 T N 1.318 115.938 114.554 0.110 0.000 2.799 59 T HA 0.289 4.642 4.350 0.006 0.000 0.296 59 T C 0.771 175.560 174.700 0.147 0.000 0.947 59 T CA 0.002 62.181 62.100 0.131 0.000 1.141 59 T CB 1.066 70.031 68.868 0.162 0.000 0.891 59 T HN 0.282 nan 8.240 nan 0.000 0.533 60 K N 1.070 121.560 120.400 0.151 0.000 2.469 60 K HA 0.622 4.946 4.320 0.006 0.000 0.254 60 K C -1.348 175.310 176.600 0.097 0.000 0.939 60 K CA -1.068 55.289 56.287 0.118 0.000 0.812 60 K CB 1.415 33.942 32.500 0.044 0.000 1.301 60 K HN 0.185 nan 8.250 nan 0.000 0.433 61 V N 3.749 123.667 119.914 0.006 0.000 2.470 61 V HA 0.118 4.241 4.120 0.006 0.000 0.276 61 V C 0.921 176.962 176.094 -0.089 0.000 1.040 61 V CA -0.255 61.948 62.300 -0.162 0.000 1.008 61 V CB 0.209 31.910 31.823 -0.204 0.000 0.990 61 V HN 0.857 nan 8.190 nan 0.000 0.477 62 I N 1.648 122.166 120.570 -0.086 0.000 3.947 62 I HA 0.787 4.961 4.170 0.006 0.000 0.327 62 I C 0.507 176.606 176.117 -0.029 0.000 1.519 62 I CA -0.125 61.165 61.300 -0.016 0.000 1.122 62 I CB 0.624 38.662 38.000 0.063 0.000 1.146 62 I HN 0.650 nan 8.210 nan 0.000 0.442 63 G N 1.293 110.041 108.800 -0.088 0.000 2.404 63 G HA2 0.151 4.114 3.960 0.006 0.000 0.298 63 G HA3 0.151 4.114 3.960 0.006 0.000 0.298 63 G C -2.140 172.688 174.900 -0.120 0.000 1.577 63 G CA -0.638 44.414 45.100 -0.080 0.000 0.847 63 G HN 0.068 nan 8.290 nan 0.000 0.598 64 N N 0.359 119.005 118.700 -0.091 0.000 2.750 64 N HA 0.396 5.140 4.740 0.006 0.000 0.253 64 N C 0.584 176.057 175.510 -0.062 0.000 1.408 64 N CA 0.211 53.205 53.050 -0.094 0.000 0.780 64 N CB 1.119 39.554 38.487 -0.087 0.000 1.191 64 N HN 0.934 nan 8.380 nan 0.000 0.511 65 G N 0.331 109.102 108.800 -0.048 0.000 2.651 65 G HA2 0.140 4.104 3.960 0.006 0.000 0.260 65 G HA3 0.140 4.104 3.960 0.006 0.000 0.260 65 G C 0.902 175.808 174.900 0.010 0.000 1.216 65 G CA -0.222 44.871 45.100 -0.011 0.000 0.913 65 G HN 0.377 nan 8.290 nan 0.000 0.535 66 S N -0.317 115.417 115.700 0.056 0.000 2.369 66 S HA -0.174 4.299 4.470 0.006 0.000 0.225 66 S C 1.864 176.457 174.600 -0.012 0.000 1.043 66 S CA 1.692 59.921 58.200 0.048 0.000 1.074 66 S CB -0.385 62.922 63.200 0.178 0.000 0.962 66 S HN 0.447 nan 8.310 nan 0.000 0.433 67 F N 1.448 121.369 119.950 -0.047 0.000 2.780 67 F HA 0.361 4.894 4.527 0.009 0.000 0.299 67 F C 1.396 177.152 175.800 -0.073 0.000 1.146 67 F CA 0.419 58.390 58.000 -0.047 0.000 1.428 67 F CB -0.119 38.858 39.000 -0.038 0.000 1.115 67 F HN 0.336 nan 8.300 nan 0.000 0.583 68 G N -1.054 107.770 108.800 0.040 0.000 2.315 68 G HA2 0.371 4.334 3.960 0.006 0.000 0.294 68 G HA3 0.371 4.334 3.960 0.006 0.000 0.294 68 G C -1.839 173.017 174.900 -0.073 0.000 1.300 68 G CA -0.942 44.127 45.100 -0.051 0.000 0.843 68 G HN -0.199 nan 8.290 nan 0.000 0.527 69 V N -0.395 119.449 119.914 -0.117 0.000 2.644 69 V HA 0.613 4.736 4.120 0.006 0.000 0.295 69 V C 0.199 176.177 176.094 -0.194 0.000 1.053 69 V CA -0.574 61.603 62.300 -0.205 0.000 0.987 69 V CB 1.535 33.154 31.823 -0.340 0.000 1.006 69 V HN 0.681 nan 8.190 nan 0.000 0.472 70 V N 4.329 124.094 119.914 -0.249 0.000 2.378 70 V HA 0.449 4.572 4.120 0.006 0.000 0.288 70 V C -0.790 175.193 176.094 -0.186 0.000 1.016 70 V CA -0.661 61.571 62.300 -0.113 0.000 0.840 70 V CB 0.929 32.728 31.823 -0.039 0.000 0.994 70 V HN 0.715 nan 8.190 nan 0.000 0.431 71 Y N 1.829 122.119 120.300 -0.017 0.000 2.496 71 Y HA 0.635 5.187 4.550 0.005 0.000 0.325 71 Y C 0.538 176.415 175.900 -0.037 0.000 1.271 71 Y CA -0.903 57.183 58.100 -0.024 0.000 1.368 71 Y CB 0.780 39.220 38.460 -0.033 0.000 1.415 71 Y HN 0.432 nan 8.280 nan 0.000 0.527 72 Q N 1.064 120.930 119.800 0.110 0.000 2.350 72 Q HA 0.674 5.018 4.340 0.006 0.000 0.255 72 Q C -1.790 174.161 176.000 -0.081 0.000 0.951 72 Q CA -0.474 55.298 55.803 -0.053 0.000 0.751 72 Q CB 1.699 30.330 28.738 -0.179 0.000 1.296 72 Q HN 0.873 nan 8.270 nan 0.000 0.453 73 A N 3.508 126.258 122.820 -0.117 0.000 2.387 73 A HA 0.795 5.119 4.320 0.006 0.000 0.298 73 A C -1.241 176.309 177.584 -0.057 0.000 1.165 73 A CA -0.695 51.291 52.037 -0.086 0.000 0.814 73 A CB 1.608 20.485 19.000 -0.205 0.000 1.357 73 A HN 0.559 nan 8.150 nan 0.000 0.443 74 K N 1.117 121.531 120.400 0.024 0.000 2.450 74 K HA 0.543 4.866 4.320 0.006 0.000 0.257 74 K C -1.350 175.306 176.600 0.092 0.000 0.953 74 K CA -0.432 55.876 56.287 0.033 0.000 0.844 74 K CB 0.720 33.230 32.500 0.016 0.000 1.103 74 K HN 0.653 nan 8.250 nan 0.000 0.429 75 L N 4.911 126.188 121.223 0.089 0.000 2.534 75 L HA -0.027 4.316 4.340 0.006 0.000 0.271 75 L C 1.396 178.304 176.870 0.063 0.000 1.178 75 L CA -0.705 54.197 54.840 0.104 0.000 0.907 75 L CB 0.363 42.484 42.059 0.103 0.000 1.164 75 L HN 0.915 nan 8.230 nan 0.000 0.482 76 C N 1.386 120.713 119.300 0.045 0.000 2.403 76 C HA -0.178 4.285 4.460 0.006 0.000 0.279 76 C C 2.157 177.153 174.990 0.010 0.000 1.269 76 C CA 0.987 60.013 59.018 0.013 0.000 1.774 76 C CB -1.032 26.698 27.740 -0.017 0.000 1.993 76 C HN 0.966 nan 8.230 nan 0.000 0.496 77 D N 1.485 121.894 120.400 0.014 0.000 2.083 77 D HA -0.106 4.538 4.640 0.006 0.000 0.225 77 D C 2.006 178.321 176.300 0.026 0.000 0.974 77 D CA 1.772 55.781 54.000 0.016 0.000 0.906 77 D CB -1.127 39.684 40.800 0.018 0.000 1.028 77 D HN 0.536 nan 8.370 nan 0.000 0.446 78 S N -0.500 115.223 115.700 0.040 0.000 2.440 78 S HA 0.051 4.524 4.470 0.006 0.000 0.238 78 S C 2.065 176.687 174.600 0.036 0.000 1.010 78 S CA 1.605 59.829 58.200 0.041 0.000 0.972 78 S CB -0.784 62.449 63.200 0.056 0.000 0.774 78 S HN 0.845 nan 8.310 nan 0.000 0.501 79 G N 0.880 109.702 108.800 0.037 0.000 2.205 79 G HA2 -0.303 3.660 3.960 0.006 0.000 0.261 79 G HA3 -0.303 3.660 3.960 0.006 0.000 0.261 79 G C -0.102 174.819 174.900 0.034 0.000 0.980 79 G CA 0.332 45.451 45.100 0.031 0.000 0.632 79 G HN 0.650 nan 8.290 nan 0.000 0.533 80 E N -0.016 120.211 120.200 0.045 0.000 2.436 80 E HA 0.399 4.752 4.350 0.006 0.000 0.262 80 E C 0.647 177.275 176.600 0.046 0.000 1.063 80 E CA 0.017 56.447 56.400 0.051 0.000 0.944 80 E CB 0.571 30.309 29.700 0.063 0.000 0.950 80 E HN 0.400 nan 8.360 nan 0.000 0.444 81 L N 2.237 123.488 121.223 0.046 0.000 2.334 81 L HA 0.457 4.801 4.340 0.006 0.000 0.277 81 L C -0.152 176.762 176.870 0.072 0.000 1.075 81 L CA -0.712 54.130 54.840 0.004 0.000 0.804 81 L CB 1.101 43.119 42.059 -0.068 0.000 1.174 81 L HN 0.345 nan 8.230 nan 0.000 0.438 82 V N -0.329 119.602 119.914 0.028 0.000 3.159 82 V HA 0.947 5.070 4.120 0.006 0.000 0.308 82 V C -0.704 175.438 176.094 0.079 0.000 1.190 82 V CA -0.836 61.520 62.300 0.094 0.000 1.037 82 V CB 1.822 33.691 31.823 0.076 0.000 1.060 82 V HN 0.791 nan 8.190 nan 0.000 0.437 83 A N 2.809 125.714 122.820 0.142 0.000 2.318 83 A HA 0.902 5.226 4.320 0.006 0.000 0.324 83 A C -0.651 176.979 177.584 0.077 0.000 1.170 83 A CA -0.676 51.446 52.037 0.142 0.000 0.810 83 A CB 0.789 19.916 19.000 0.212 0.000 1.198 83 A HN 0.911 nan 8.150 nan 0.000 0.484 84 I N 2.146 122.759 120.570 0.071 0.000 2.330 84 I HA 0.304 4.477 4.170 0.006 0.000 0.289 84 I C 0.139 176.321 176.117 0.108 0.000 1.001 84 I CA -0.360 60.971 61.300 0.052 0.000 1.193 84 I CB 1.682 39.673 38.000 -0.015 0.000 1.345 84 I HN 0.679 nan 8.210 nan 0.000 0.461 85 K N 7.491 127.912 120.400 0.035 0.000 2.281 85 K HA 0.384 4.707 4.320 0.006 0.000 0.272 85 K C -0.760 175.829 176.600 -0.018 0.000 1.048 85 K CA -0.613 55.688 56.287 0.024 0.000 0.898 85 K CB 0.781 33.280 32.500 -0.002 0.000 1.128 85 K HN 0.439 nan 8.250 nan 0.000 0.460 86 K N 3.204 123.611 120.400 0.012 0.000 2.201 86 K HA 0.308 4.631 4.320 0.006 0.000 0.278 86 K C -0.625 175.908 176.600 -0.111 0.000 1.027 86 K CA -0.870 55.376 56.287 -0.068 0.000 0.909 86 K CB 1.551 34.015 32.500 -0.060 0.000 1.062 86 K HN 0.426 nan 8.250 nan 0.000 0.465 87 V N 0.406 120.267 119.914 -0.088 0.000 2.841 87 V HA 0.398 4.522 4.120 0.006 0.000 0.310 87 V C -0.704 175.440 176.094 0.084 0.000 1.090 87 V CA -1.408 60.888 62.300 -0.006 0.000 0.930 87 V CB 1.562 33.422 31.823 0.063 0.000 1.014 87 V HN 0.637 nan 8.190 nan 0.000 0.425 88 L N 2.938 124.247 121.223 0.143 0.000 2.477 88 L HA 0.482 4.826 4.340 0.006 0.000 0.272 88 L C 0.107 177.139 176.870 0.271 0.000 1.157 88 L CA 0.776 55.807 54.840 0.318 0.000 0.889 88 L CB 0.723 42.932 42.059 0.249 0.000 1.158 88 L HN 0.976 nan 8.230 nan 0.000 0.473 89 Q N 3.168 123.146 119.800 0.297 0.000 2.325 89 Q HA 0.441 4.785 4.340 0.006 0.000 0.262 89 Q C 0.710 176.835 176.000 0.208 0.000 0.968 89 Q CA 0.312 56.266 55.803 0.251 0.000 0.877 89 Q CB 1.842 30.773 28.738 0.321 0.000 1.253 89 Q HN 0.732 nan 8.270 nan 0.000 0.448 90 G N 2.548 111.463 108.800 0.192 0.000 2.650 90 G HA2 -0.077 3.886 3.960 0.006 0.000 0.214 90 G HA3 -0.077 3.886 3.960 0.006 0.000 0.214 90 G C 0.434 175.429 174.900 0.159 0.000 1.136 90 G CA 0.157 45.361 45.100 0.172 0.000 0.789 90 G HN 0.754 nan 8.290 nan 0.000 0.536 91 K N -0.955 119.541 120.400 0.160 0.000 3.553 91 K HA -0.310 4.013 4.320 0.006 0.000 0.280 91 K C 1.898 178.553 176.600 0.091 0.000 1.061 91 K CA 1.365 57.714 56.287 0.103 0.000 1.101 91 K CB -1.877 30.651 32.500 0.047 0.000 1.421 91 K HN 0.578 nan 8.250 nan 0.000 0.440 92 A N -0.340 122.568 122.820 0.147 0.000 2.172 92 A HA 0.228 4.551 4.320 0.006 0.000 0.216 92 A C 0.650 178.172 177.584 -0.103 0.000 1.154 92 A CA 0.989 53.067 52.037 0.067 0.000 0.701 92 A CB -0.098 19.027 19.000 0.208 0.000 0.789 92 A HN 0.205 nan 8.150 nan 0.000 0.465 93 F N -2.157 117.819 119.950 0.045 0.000 2.754 93 F HA 0.473 4.999 4.527 -0.001 0.000 0.320 93 F C -0.037 175.792 175.800 0.048 0.000 1.156 93 F CA -1.094 56.931 58.000 0.042 0.000 0.950 93 F CB 1.067 40.095 39.000 0.045 0.000 1.388 93 F HN -0.399 nan 8.300 nan 0.000 0.485 94 K N 1.526 122.087 120.400 0.269 0.000 2.183 94 K HA 0.184 4.507 4.320 0.006 0.000 0.274 94 K C -0.670 176.012 176.600 0.137 0.000 1.009 94 K CA -0.498 55.884 56.287 0.159 0.000 0.888 94 K CB 1.194 33.758 32.500 0.107 0.000 1.078 94 K HN 0.511 nan 8.250 nan 0.000 0.459 95 N N 3.366 122.126 118.700 0.100 0.000 2.416 95 N HA -0.044 4.699 4.740 0.006 0.000 0.271 95 N C 1.070 176.571 175.510 -0.015 0.000 1.245 95 N CA 0.352 53.427 53.050 0.043 0.000 0.940 95 N CB 0.424 38.928 38.487 0.028 0.000 1.175 95 N HN 0.523 nan 8.380 nan 0.000 0.483 96 R N 3.395 123.880 120.500 -0.025 0.000 2.105 96 R HA -0.173 4.170 4.340 0.006 0.000 0.239 96 R C 1.550 177.803 176.300 -0.079 0.000 1.135 96 R CA 1.565 57.638 56.100 -0.046 0.000 0.967 96 R CB 0.039 30.308 30.300 -0.051 0.000 0.861 96 R HN 0.691 nan 8.270 nan 0.000 0.442 97 E N 0.089 120.229 120.200 -0.100 0.000 2.047 97 E HA -0.207 4.146 4.350 0.006 0.000 0.191 97 E C 2.006 178.517 176.600 -0.148 0.000 0.987 97 E CA 1.125 57.460 56.400 -0.108 0.000 0.799 97 E CB -0.067 29.562 29.700 -0.118 0.000 0.752 97 E HN 0.262 nan 8.360 nan 0.000 0.449 98 L N 1.261 122.380 121.223 -0.173 0.000 2.012 98 L HA -0.230 4.114 4.340 0.006 0.000 0.210 98 L C 2.192 178.909 176.870 -0.255 0.000 1.073 98 L CA 1.754 56.432 54.840 -0.270 0.000 0.748 98 L CB -0.463 41.399 42.059 -0.328 0.000 0.891 98 L HN 0.114 nan 8.230 nan 0.000 0.431 99 Q N -0.300 119.398 119.800 -0.170 0.000 2.181 99 Q HA -0.146 4.197 4.340 0.006 0.000 0.205 99 Q C 2.369 178.280 176.000 -0.148 0.000 0.980 99 Q CA 2.026 57.749 55.803 -0.133 0.000 0.862 99 Q CB -0.383 28.314 28.738 -0.069 0.000 0.905 99 Q HN 0.622 nan 8.270 nan 0.000 0.429 100 I N -0.194 120.278 120.570 -0.163 0.000 2.277 100 I HA -0.201 3.972 4.170 0.006 0.000 0.243 100 I C 2.213 178.143 176.117 -0.312 0.000 1.094 100 I CA 0.632 61.808 61.300 -0.206 0.000 1.393 100 I CB -0.211 37.699 38.000 -0.150 0.000 1.078 100 I HN 0.173 nan 8.210 nan 0.000 0.417 101 M N 0.259 119.663 119.600 -0.327 0.000 2.149 101 M HA -0.208 4.275 4.480 0.006 0.000 0.261 101 M C 2.350 178.487 176.300 -0.271 0.000 1.064 101 M CA 1.780 56.863 55.300 -0.362 0.000 1.102 101 M CB -1.029 31.393 32.600 -0.297 0.000 1.369 101 M HN 0.241 nan 8.290 nan 0.000 0.408 102 R N 0.033 120.395 120.500 -0.229 0.000 2.148 102 R HA -0.101 4.242 4.340 0.006 0.000 0.227 102 R C 2.104 178.327 176.300 -0.128 0.000 1.103 102 R CA 0.860 56.867 56.100 -0.154 0.000 0.983 102 R CB -0.286 29.931 30.300 -0.138 0.000 0.874 102 R HN 0.378 nan 8.270 nan 0.000 0.451 103 K N 0.885 121.177 120.400 -0.180 0.000 2.459 103 K HA 0.069 4.393 4.320 0.006 0.000 0.193 103 K C -0.109 176.313 176.600 -0.296 0.000 1.030 103 K CA 0.196 56.366 56.287 -0.196 0.000 1.026 103 K CB 0.285 32.647 32.500 -0.230 0.000 0.809 103 K HN 0.053 nan 8.250 nan 0.000 0.504 104 L N 1.294 122.360 121.223 -0.261 0.000 2.307 104 L HA 0.288 4.631 4.340 0.006 0.000 0.284 104 L C -0.946 175.903 176.870 -0.035 0.000 1.023 104 L CA -0.779 53.967 54.840 -0.156 0.000 0.810 104 L CB 1.510 43.422 42.059 -0.244 0.000 1.231 104 L HN -0.038 nan 8.230 nan 0.000 0.423 105 D N 1.548 121.997 120.400 0.081 0.000 2.381 105 D HA 0.289 4.933 4.640 0.006 0.000 0.245 105 D C -1.192 175.023 176.300 -0.141 0.000 1.297 105 D CA -0.252 53.738 54.000 -0.017 0.000 0.931 105 D CB 0.572 41.387 40.800 0.024 0.000 1.334 105 D HN 0.538 nan 8.370 nan 0.000 0.535 106 H N 1.319 120.182 119.070 -0.345 0.000 2.894 106 H HA 0.320 4.880 4.556 0.007 0.000 0.367 106 H C 0.346 175.504 175.328 -0.283 0.000 1.144 106 H CA -0.690 55.066 56.048 -0.485 0.000 1.180 106 H CB 1.514 30.750 29.762 -0.877 0.000 1.758 106 H HN 0.264 nan 8.280 nan 0.000 0.541 107 C N 2.279 121.243 119.300 -0.560 0.000 2.449 107 C HA -0.003 4.460 4.460 0.006 0.000 0.283 107 C C 1.157 176.061 174.990 -0.143 0.000 1.453 107 C CA 0.655 59.486 59.018 -0.311 0.000 1.779 107 C CB -0.868 26.667 27.740 -0.342 0.000 1.779 107 C HN 0.658 nan 8.230 nan 0.000 0.546 108 N N 0.483 119.217 118.700 0.057 0.000 2.273 108 N HA 0.352 5.095 4.740 0.006 0.000 0.231 108 N C -0.401 175.159 175.510 0.084 0.000 1.134 108 N CA 0.348 53.456 53.050 0.098 0.000 0.856 108 N CB 0.507 39.071 38.487 0.127 0.000 1.068 108 N HN 0.475 nan 8.380 nan 0.000 0.510 109 I N 0.473 121.083 120.570 0.067 0.000 2.533 109 I HA 0.174 4.348 4.170 0.006 0.000 0.290 109 I C -0.022 176.108 176.117 0.021 0.000 1.056 109 I CA -1.012 60.330 61.300 0.069 0.000 1.057 109 I CB 3.032 41.066 38.000 0.057 0.000 1.240 109 I HN -0.288 nan 8.210 nan 0.000 0.423 110 V N 7.345 127.291 119.914 0.053 0.000 2.694 110 V HA 0.118 4.241 4.120 0.006 0.000 0.306 110 V C 0.349 176.425 176.094 -0.031 0.000 1.054 110 V CA 0.140 62.447 62.300 0.013 0.000 1.161 110 V CB 0.589 32.436 31.823 0.040 0.000 0.916 110 V HN 0.879 nan 8.190 nan 0.000 0.490 111 R N 5.504 125.976 120.500 -0.045 0.000 2.428 111 R HA 0.604 4.947 4.340 0.006 0.000 0.294 111 R C -0.873 175.388 176.300 -0.064 0.000 1.000 111 R CA -0.926 55.131 56.100 -0.072 0.000 0.960 111 R CB 1.349 31.604 30.300 -0.076 0.000 1.076 111 R HN 0.604 nan 8.270 nan 0.000 0.475 112 L N 3.773 124.947 121.223 -0.082 0.000 2.283 112 L HA 0.284 4.627 4.340 0.006 0.000 0.287 112 L C 0.811 177.635 176.870 -0.077 0.000 1.073 112 L CA 0.148 54.955 54.840 -0.055 0.000 0.822 112 L CB 0.756 42.774 42.059 -0.069 0.000 1.186 112 L HN 0.771 nan 8.230 nan 0.000 0.436 113 R N 3.543 123.985 120.500 -0.096 0.000 2.055 113 R HA 0.120 4.463 4.340 0.006 0.000 0.226 113 R C -0.392 175.559 176.300 -0.580 0.000 1.135 113 R CA 1.359 57.255 56.100 -0.340 0.000 0.959 113 R CB 0.058 30.206 30.300 -0.253 0.000 0.854 113 R HN 0.589 nan 8.270 nan 0.000 0.431 114 Y N -1.902 118.489 120.300 0.151 0.000 2.728 114 Y HA 0.433 4.986 4.550 0.006 0.000 0.330 114 Y C -0.997 175.086 175.900 0.306 0.000 1.234 114 Y CA -1.590 56.624 58.100 0.189 0.000 1.070 114 Y CB 1.585 40.134 38.460 0.149 0.000 1.300 114 Y HN -0.052 nan 8.280 nan 0.000 0.467 115 F N 0.390 120.519 119.950 0.298 0.000 2.669 115 F HA 0.733 5.266 4.527 0.010 0.000 0.315 115 F C -2.031 173.860 175.800 0.152 0.000 1.109 115 F CA -1.614 56.429 58.000 0.071 0.000 1.028 115 F CB 0.943 39.909 39.000 -0.058 0.000 1.287 115 F HN 0.396 nan 8.300 nan 0.000 0.452 116 F N 0.495 120.429 119.950 -0.028 0.000 2.745 116 F HA 0.850 5.381 4.527 0.006 0.000 0.316 116 F C -2.191 173.523 175.800 -0.143 0.000 1.155 116 F CA -1.969 55.983 58.000 -0.080 0.000 0.937 116 F CB 1.150 40.142 39.000 -0.013 0.000 1.361 116 F HN 0.508 nan 8.300 nan 0.000 0.472 117 Y N 0.519 121.013 120.300 0.324 0.000 2.528 117 Y HA 0.717 5.269 4.550 0.003 0.000 0.335 117 Y C -0.218 175.867 175.900 0.309 0.000 1.093 117 Y CA -0.761 57.471 58.100 0.219 0.000 1.134 117 Y CB 2.290 40.851 38.460 0.169 0.000 1.253 117 Y HN 0.791 nan 8.280 nan 0.000 0.478 118 S N -0.474 115.455 115.700 0.381 0.000 2.605 118 S HA 0.391 4.864 4.470 0.006 0.000 0.279 118 S C -1.064 173.626 174.600 0.150 0.000 1.166 118 S CA -1.115 57.256 58.200 0.286 0.000 0.975 118 S CB 0.345 63.757 63.200 0.354 0.000 1.111 118 S HN 0.758 nan 8.310 nan 0.000 0.465 119 S N 2.609 118.341 115.700 0.053 0.000 2.558 119 S HA 0.565 5.039 4.470 0.006 0.000 0.288 119 S C 0.978 175.471 174.600 -0.177 0.000 1.318 119 S CA 0.008 58.151 58.200 -0.094 0.000 1.056 119 S CB 0.694 63.863 63.200 -0.051 0.000 0.853 119 S HN 1.303 nan 8.310 nan 0.000 0.505 120 G N 1.137 109.646 108.800 -0.485 0.000 3.223 120 G HA2 0.606 4.569 3.960 0.006 0.000 0.198 120 G HA3 0.606 4.569 3.960 0.006 0.000 0.198 120 G C -0.254 174.564 174.900 -0.137 0.000 1.980 120 G CA -0.033 44.829 45.100 -0.397 0.000 0.828 120 G HN 0.727 nan 8.290 nan 0.000 0.680 121 E N -4.012 116.129 120.200 -0.098 0.000 2.000 121 E HA 0.400 4.754 4.350 0.006 0.000 0.219 121 E C -0.040 176.568 176.600 0.013 0.000 1.483 121 E CA -0.287 56.105 56.400 -0.013 0.000 0.979 121 E CB 0.675 30.399 29.700 0.040 0.000 1.735 121 E HN 0.240 nan 8.360 nan 0.000 0.555 122 K N -0.199 120.219 120.400 0.030 0.000 3.595 122 K HA -0.245 4.078 4.320 0.006 0.000 0.284 122 K C 0.073 176.685 176.600 0.021 0.000 1.150 122 K CA 2.472 58.780 56.287 0.035 0.000 1.056 122 K CB -0.904 31.631 32.500 0.059 0.000 1.354 122 K HN 0.350 nan 8.250 nan 0.000 0.448 123 K N -0.201 120.202 120.400 0.006 0.000 2.657 123 K HA 0.003 4.327 4.320 0.006 0.000 0.126 123 K C -1.423 175.166 176.600 -0.019 0.000 1.333 123 K CA 0.544 56.831 56.287 0.000 0.000 1.072 123 K CB 0.281 32.788 32.500 0.011 0.000 1.240 123 K HN 0.274 nan 8.250 nan 0.000 0.388 124 D N 2.316 122.693 120.400 -0.039 0.000 2.812 124 D HA -0.153 4.490 4.640 0.006 0.000 0.237 124 D C -0.523 175.722 176.300 -0.092 0.000 1.162 124 D CA 1.279 55.240 54.000 -0.065 0.000 0.740 124 D CB -0.196 40.582 40.800 -0.037 0.000 1.000 124 D HN 0.335 nan 8.370 nan 0.000 0.416 125 E N -0.404 119.695 120.200 -0.167 0.000 2.314 125 E HA 0.439 4.792 4.350 0.006 0.000 0.262 125 E C 0.525 176.950 176.600 -0.291 0.000 1.093 125 E CA -0.731 55.557 56.400 -0.186 0.000 0.908 125 E CB 1.557 31.159 29.700 -0.163 0.000 1.091 125 E HN -0.012 nan 8.360 nan 0.000 0.425 126 V N 2.608 122.454 119.914 -0.114 0.000 2.370 126 V HA 0.225 4.348 4.120 0.006 0.000 0.279 126 V C -0.475 175.715 176.094 0.161 0.000 1.029 126 V CA -0.488 61.812 62.300 -0.000 0.000 0.870 126 V CB 0.004 31.883 31.823 0.092 0.000 0.984 126 V HN 0.479 nan 8.190 nan 0.000 0.451 127 Y N 4.398 124.802 120.300 0.174 0.000 2.360 127 Y HA 0.550 5.103 4.550 0.005 0.000 0.337 127 Y C -0.029 175.918 175.900 0.077 0.000 1.039 127 Y CA -1.136 57.038 58.100 0.122 0.000 1.109 127 Y CB 2.090 40.601 38.460 0.086 0.000 1.201 127 Y HN 0.484 nan 8.280 nan 0.000 0.458 128 L N 4.768 126.080 121.223 0.148 0.000 2.265 128 L HA 0.419 4.762 4.340 0.006 0.000 0.289 128 L C -1.320 175.391 176.870 -0.265 0.000 1.033 128 L CA -0.562 54.160 54.840 -0.197 0.000 0.814 128 L CB 0.291 42.271 42.059 -0.133 0.000 1.203 128 L HN 0.508 nan 8.230 nan 0.000 0.423 129 N N 5.824 124.211 118.700 -0.521 0.000 2.425 129 N HA 0.520 5.264 4.740 0.006 0.000 0.268 129 N C -1.233 174.013 175.510 -0.440 0.000 0.991 129 N CA -0.252 52.440 53.050 -0.598 0.000 0.931 129 N CB 1.387 39.105 38.487 -1.281 0.000 1.130 129 N HN 0.539 nan 8.380 nan 0.000 0.493 130 L N 2.060 123.161 121.223 -0.203 0.000 2.276 130 L HA 0.429 4.772 4.340 0.006 0.000 0.286 130 L C -0.525 176.345 176.870 0.000 0.000 1.024 130 L CA -1.067 53.732 54.840 -0.069 0.000 0.826 130 L CB 1.118 43.136 42.059 -0.068 0.000 1.211 130 L HN 0.244 nan 8.230 nan 0.000 0.422 131 V N 5.767 125.740 119.914 0.098 0.000 2.338 131 V HA 0.249 4.372 4.120 0.006 0.000 0.255 131 V C 0.397 176.557 176.094 0.110 0.000 1.082 131 V CA -0.081 62.306 62.300 0.146 0.000 0.951 131 V CB 0.455 32.465 31.823 0.311 0.000 1.102 131 V HN 0.522 nan 8.190 nan 0.000 0.489 132 L N 2.854 124.120 121.223 0.072 0.000 2.358 132 L HA 0.580 4.923 4.340 0.006 0.000 0.268 132 L C 0.463 177.375 176.870 0.070 0.000 1.032 132 L CA -0.809 54.061 54.840 0.050 0.000 0.805 132 L CB 0.895 42.976 42.059 0.036 0.000 1.253 132 L HN 0.359 nan 8.230 nan 0.000 0.452 133 D N -0.106 120.322 120.400 0.047 0.000 2.399 133 D HA 0.014 4.658 4.640 0.006 0.000 0.241 133 D C -0.975 175.383 176.300 0.097 0.000 1.133 133 D CA 0.272 54.312 54.000 0.065 0.000 0.890 133 D CB 0.813 41.627 40.800 0.023 0.000 1.201 133 D HN 0.250 nan 8.370 nan 0.000 0.432 134 Y N 1.817 122.118 120.300 0.002 0.000 2.341 134 Y HA 0.351 4.904 4.550 0.005 0.000 0.340 134 Y C -0.780 175.115 175.900 -0.007 0.000 0.997 134 Y CA -0.463 57.636 58.100 -0.001 0.000 1.149 134 Y CB 0.744 39.207 38.460 0.005 0.000 1.171 134 Y HN -0.008 nan 8.280 nan 0.000 0.494 135 V N 9.613 129.183 119.914 -0.572 0.000 2.495 135 V HA 0.285 4.409 4.120 0.006 0.000 0.298 135 V C -1.733 173.984 176.094 -0.628 0.000 1.031 135 V CA -1.681 60.366 62.300 -0.422 0.000 0.871 135 V CB 1.541 33.216 31.823 -0.246 0.000 0.988 135 V HN 0.737 nan 8.190 nan 0.000 0.432 136 P HA -0.100 nan 4.420 nan 0.000 0.205 136 P C 0.419 177.616 177.300 -0.172 0.000 1.164 136 P CA 1.193 64.172 63.100 -0.201 0.000 0.938 136 P CB 0.257 31.924 31.700 -0.056 0.000 0.777 137 E N -1.009 119.113 120.200 -0.131 0.000 2.330 137 E HA 0.391 4.744 4.350 0.006 0.000 0.256 137 E C 0.150 176.673 176.600 -0.128 0.000 1.146 137 E CA 0.043 56.381 56.400 -0.103 0.000 0.945 137 E CB 0.643 30.291 29.700 -0.086 0.000 1.182 137 E HN 0.204 nan 8.360 nan 0.000 0.480 138 T N -3.941 110.559 114.554 -0.090 0.000 2.883 138 T HA 0.273 4.627 4.350 0.006 0.000 0.301 138 T C 0.916 175.562 174.700 -0.089 0.000 1.158 138 T CA -0.755 61.286 62.100 -0.098 0.000 1.007 138 T CB 0.918 69.766 68.868 -0.033 0.000 1.186 138 T HN 0.013 nan 8.240 nan 0.000 0.499 139 V N 1.192 121.021 119.914 -0.141 0.000 2.568 139 V HA -0.116 4.007 4.120 0.006 0.000 0.253 139 V C 1.997 178.089 176.094 -0.003 0.000 1.072 139 V CA 2.016 64.238 62.300 -0.129 0.000 1.084 139 V CB -1.338 30.389 31.823 -0.160 0.000 0.676 139 V HN 0.894 nan 8.190 nan 0.000 0.469 140 Y N 1.168 121.423 120.300 -0.075 0.000 2.114 140 Y HA -0.210 4.343 4.550 0.006 0.000 0.284 140 Y C 2.756 178.667 175.900 0.017 0.000 1.143 140 Y CA 1.821 59.908 58.100 -0.021 0.000 1.135 140 Y CB -0.232 38.210 38.460 -0.031 0.000 0.980 140 Y HN 0.041 nan 8.280 nan 0.000 0.499 141 R N -0.466 120.083 120.500 0.082 0.000 2.073 141 R HA -0.158 4.185 4.340 0.006 0.000 0.234 141 R C 2.202 178.501 176.300 -0.003 0.000 1.134 141 R CA 1.736 57.844 56.100 0.013 0.000 0.952 141 R CB -0.818 29.534 30.300 0.086 0.000 0.850 141 R HN 0.305 nan 8.270 nan 0.000 0.433 142 V N 1.074 120.999 119.914 0.018 0.000 2.255 142 V HA -0.285 3.838 4.120 0.006 0.000 0.247 142 V C 2.521 178.725 176.094 0.184 0.000 1.051 142 V CA 2.065 64.420 62.300 0.092 0.000 1.018 142 V CB -0.859 30.993 31.823 0.048 0.000 0.641 142 V HN 0.429 nan 8.190 nan 0.000 0.445 143 A N -0.224 122.634 122.820 0.062 0.000 1.917 143 A HA -0.315 4.008 4.320 0.006 0.000 0.219 143 A C 2.402 180.017 177.584 0.051 0.000 1.182 143 A CA 2.372 54.442 52.037 0.055 0.000 0.633 143 A CB -0.651 18.341 19.000 -0.012 0.000 0.819 143 A HN 0.505 nan 8.150 nan 0.000 0.448 144 R N -1.522 118.924 120.500 -0.090 0.000 2.096 144 R HA -0.205 4.139 4.340 0.006 0.000 0.235 144 R C 2.132 178.436 176.300 0.007 0.000 1.127 144 R CA 1.826 57.858 56.100 -0.115 0.000 0.968 144 R CB -0.450 29.683 30.300 -0.280 0.000 0.861 144 R HN 0.808 nan 8.270 nan 0.000 0.440 145 H N -0.845 118.216 119.070 -0.015 0.000 2.290 145 H HA -0.197 4.362 4.556 0.005 0.000 0.298 145 H C 1.437 176.725 175.328 -0.066 0.000 1.087 145 H CA 2.497 58.519 56.048 -0.044 0.000 1.291 145 H CB -0.252 29.476 29.762 -0.057 0.000 1.369 145 H HN 0.248 nan 8.280 nan 0.000 0.492 146 Y N -0.334 120.010 120.300 0.073 0.000 2.200 146 Y HA -0.168 4.385 4.550 0.006 0.000 0.290 146 Y C 3.241 179.117 175.900 -0.040 0.000 1.137 146 Y CA 1.335 59.449 58.100 0.023 0.000 1.163 146 Y CB -0.827 37.679 38.460 0.076 0.000 0.988 146 Y HN 0.249 nan 8.280 nan 0.000 0.518 147 S N 0.681 116.457 115.700 0.128 0.000 2.351 147 S HA -0.217 4.257 4.470 0.006 0.000 0.220 147 S C 1.682 176.278 174.600 -0.006 0.000 1.035 147 S CA 1.438 59.668 58.200 0.050 0.000 1.031 147 S CB -0.344 62.870 63.200 0.023 0.000 0.928 147 S HN 0.540 nan 8.310 nan 0.000 0.433 148 R N 0.533 121.005 120.500 -0.047 0.000 3.907 148 R HA 0.436 4.779 4.340 0.006 0.000 0.241 148 R C 0.250 176.478 176.300 -0.120 0.000 1.784 148 R CA 0.576 56.635 56.100 -0.069 0.000 1.509 148 R CB -0.291 29.971 30.300 -0.064 0.000 1.275 148 R HN 0.277 nan 8.270 nan 0.000 0.642 149 A N 1.121 123.871 122.820 -0.117 0.000 2.665 149 A HA 0.185 4.508 4.320 0.006 0.000 0.268 149 A C -0.261 177.279 177.584 -0.072 0.000 1.044 149 A CA -0.608 51.337 52.037 -0.154 0.000 0.993 149 A CB 0.382 19.198 19.000 -0.307 0.000 1.229 149 A HN 0.258 nan 8.150 nan 0.000 0.576 150 K N 0.299 120.681 120.400 -0.031 0.000 3.148 150 K HA -0.195 4.128 4.320 0.006 0.000 0.267 150 K C -0.332 176.286 176.600 0.031 0.000 0.996 150 K CA 1.343 57.630 56.287 0.001 0.000 0.737 150 K CB -2.173 30.322 32.500 -0.007 0.000 1.308 150 K HN 0.859 nan 8.250 nan 0.000 0.470 151 Q N -1.009 118.833 119.800 0.070 0.000 2.626 151 Q HA 0.486 4.829 4.340 0.006 0.000 0.300 151 Q C -0.380 175.744 176.000 0.206 0.000 0.988 151 Q CA -0.885 55.002 55.803 0.141 0.000 0.761 151 Q CB 2.167 31.011 28.738 0.177 0.000 1.494 151 Q HN 0.292 nan 8.270 nan 0.000 0.439 152 T N -1.394 113.279 114.554 0.199 0.000 2.887 152 T HA 0.554 4.907 4.350 0.006 0.000 0.288 152 T C -0.573 174.115 174.700 -0.020 0.000 1.021 152 T CA -0.844 61.316 62.100 0.100 0.000 1.000 152 T CB 1.171 70.070 68.868 0.053 0.000 1.034 152 T HN 0.428 nan 8.240 nan 0.000 0.467 153 L N 3.222 124.254 121.223 -0.318 0.000 2.499 153 L HA 0.350 4.694 4.340 0.006 0.000 0.273 153 L C -2.389 174.365 176.870 -0.193 0.000 1.195 153 L CA -1.327 53.130 54.840 -0.637 0.000 0.882 153 L CB -0.334 41.408 42.059 -0.529 0.000 1.133 153 L HN 0.458 nan 8.230 nan 0.000 0.483 154 P HA -0.036 nan 4.420 nan 0.000 0.264 154 P C 0.927 178.211 177.300 -0.027 0.000 1.183 154 P CA -0.132 62.983 63.100 0.026 0.000 0.763 154 P CB 0.545 32.310 31.700 0.108 0.000 0.807 155 V N 3.905 123.795 119.914 -0.039 0.000 2.439 155 V HA -0.266 3.857 4.120 0.006 0.000 0.253 155 V C 2.072 178.093 176.094 -0.121 0.000 1.074 155 V CA 1.747 64.027 62.300 -0.033 0.000 1.076 155 V CB -1.060 30.759 31.823 -0.007 0.000 0.664 155 V HN 0.593 nan 8.190 nan 0.000 0.461 156 I N -0.404 120.037 120.570 -0.216 0.000 2.208 156 I HA -0.245 3.928 4.170 0.006 0.000 0.245 156 I C 2.197 178.070 176.117 -0.406 0.000 1.097 156 I CA 1.863 62.959 61.300 -0.339 0.000 1.363 156 I CB -0.459 37.276 38.000 -0.442 0.000 1.051 156 I HN 0.323 nan 8.210 nan 0.000 0.413 157 Y N -0.347 119.758 120.300 -0.325 0.000 2.314 157 Y HA -0.091 4.462 4.550 0.005 0.000 0.293 157 Y C 2.547 178.054 175.900 -0.655 0.000 1.129 157 Y CA 1.382 59.086 58.100 -0.660 0.000 1.201 157 Y CB -1.013 37.032 38.460 -0.692 0.000 0.999 157 Y HN 0.007 nan 8.280 nan 0.000 0.541 158 V N 0.158 119.994 119.914 -0.129 0.000 2.343 158 V HA -0.295 3.828 4.120 0.006 0.000 0.247 158 V C 2.128 178.332 176.094 0.182 0.000 1.051 158 V CA 1.868 64.198 62.300 0.051 0.000 1.036 158 V CB -0.498 31.400 31.823 0.125 0.000 0.654 158 V HN 0.351 nan 8.190 nan 0.000 0.451 159 K N -0.190 120.255 120.400 0.077 0.000 2.001 159 K HA -0.098 4.225 4.320 0.006 0.000 0.208 159 K C 2.181 178.918 176.600 0.229 0.000 1.048 159 K CA 1.353 57.732 56.287 0.153 0.000 0.932 159 K CB -0.358 32.013 32.500 -0.215 0.000 0.715 159 K HN 0.304 nan 8.250 nan 0.000 0.437 160 L N 0.149 121.368 121.223 -0.006 0.000 2.012 160 L HA -0.242 4.102 4.340 0.006 0.000 0.210 160 L C 2.505 179.499 176.870 0.207 0.000 1.073 160 L CA 1.319 56.165 54.840 0.010 0.000 0.748 160 L CB -0.439 41.565 42.059 -0.091 0.000 0.891 160 L HN 0.212 nan 8.230 nan 0.000 0.431 161 Y N -1.346 119.014 120.300 0.100 0.000 2.163 161 Y HA -0.195 4.358 4.550 0.006 0.000 0.288 161 Y C 2.588 178.495 175.900 0.012 0.000 1.136 161 Y CA 0.685 58.812 58.100 0.045 0.000 1.147 161 Y CB -0.728 37.752 38.460 0.033 0.000 0.987 161 Y HN 0.129 nan 8.280 nan 0.000 0.509 162 M N -1.410 118.358 119.600 0.280 0.000 2.132 162 M HA -0.223 4.260 4.480 0.006 0.000 0.263 162 M C 2.177 178.490 176.300 0.021 0.000 1.065 162 M CA 1.280 56.668 55.300 0.146 0.000 1.122 162 M CB -1.681 31.215 32.600 0.494 0.000 1.365 162 M HN 0.360 nan 8.290 nan 0.000 0.411 163 Y N 1.559 121.750 120.300 -0.181 0.000 2.145 163 Y HA -0.272 4.282 4.550 0.008 0.000 0.286 163 Y C 2.414 178.192 175.900 -0.203 0.000 1.145 163 Y CA 2.014 59.791 58.100 -0.538 0.000 1.148 163 Y CB -0.269 37.753 38.460 -0.730 0.000 0.981 163 Y HN 0.330 nan 8.280 nan 0.000 0.507 164 Q N -0.587 119.231 119.800 0.031 0.000 2.124 164 Q HA -0.183 4.160 4.340 0.006 0.000 0.202 164 Q C 2.164 178.081 176.000 -0.139 0.000 0.977 164 Q CA 1.515 57.292 55.803 -0.043 0.000 0.850 164 Q CB -0.326 28.431 28.738 0.031 0.000 0.901 164 Q HN 0.507 nan 8.270 nan 0.000 0.429 165 L N -0.240 120.864 121.223 -0.197 0.000 2.083 165 L HA -0.126 4.217 4.340 0.006 0.000 0.209 165 L C 1.674 178.359 176.870 -0.309 0.000 1.083 165 L CA 1.721 56.382 54.840 -0.298 0.000 0.752 165 L CB -0.432 41.374 42.059 -0.422 0.000 0.899 165 L HN 0.060 nan 8.230 nan 0.000 0.433 166 F N -0.139 119.716 119.950 -0.159 0.000 2.325 166 F HA -0.026 4.503 4.527 0.003 0.000 0.299 166 F C 2.629 178.303 175.800 -0.210 0.000 1.090 166 F CA 0.945 58.843 58.000 -0.169 0.000 1.392 166 F CB -0.613 38.296 39.000 -0.150 0.000 1.053 166 F HN 0.055 nan 8.300 nan 0.000 0.521 167 R N 0.016 120.440 120.500 -0.128 0.000 2.062 167 R HA -0.123 4.220 4.340 0.006 0.000 0.229 167 R C 2.563 178.754 176.300 -0.182 0.000 1.128 167 R CA 1.626 57.643 56.100 -0.138 0.000 0.960 167 R CB -0.604 29.570 30.300 -0.209 0.000 0.855 167 R HN 0.356 nan 8.270 nan 0.000 0.432 168 S N 0.720 116.290 115.700 -0.217 0.000 2.382 168 S HA -0.134 4.339 4.470 0.006 0.000 0.228 168 S C 1.951 176.468 174.600 -0.138 0.000 1.027 168 S CA 0.911 58.948 58.200 -0.273 0.000 0.991 168 S CB -0.267 62.853 63.200 -0.134 0.000 0.823 168 S HN 0.087 nan 8.310 nan 0.000 0.469 169 L N 2.041 123.173 121.223 -0.152 0.000 2.056 169 L HA 0.242 4.585 4.340 0.006 0.000 0.207 169 L C 2.995 179.674 176.870 -0.320 0.000 1.078 169 L CA 1.407 56.074 54.840 -0.288 0.000 0.749 169 L CB -1.563 40.367 42.059 -0.216 0.000 0.901 169 L HN 0.435 nan 8.230 nan 0.000 0.433 170 A N -1.599 121.171 122.820 -0.085 0.000 1.908 170 A HA -0.310 4.014 4.320 0.006 0.000 0.218 170 A C 2.320 179.967 177.584 0.105 0.000 1.181 170 A CA 1.935 53.994 52.037 0.037 0.000 0.627 170 A CB -1.027 18.041 19.000 0.112 0.000 0.818 170 A HN 0.513 nan 8.150 nan 0.000 0.445 171 Y N 1.183 121.444 120.300 -0.066 0.000 2.070 171 Y HA -0.219 4.343 4.550 0.019 0.000 0.279 171 Y C 2.229 178.240 175.900 0.185 0.000 1.134 171 Y CA 2.259 60.366 58.100 0.011 0.000 1.113 171 Y CB -0.334 37.960 38.460 -0.276 0.000 0.981 171 Y HN 0.389 nan 8.280 nan 0.000 0.487 172 I N -1.978 118.650 120.570 0.097 0.000 2.335 172 I HA -0.294 3.880 4.170 0.006 0.000 0.251 172 I C 1.910 178.178 176.117 0.251 0.000 1.129 172 I CA 1.993 63.346 61.300 0.088 0.000 1.402 172 I CB -0.935 37.188 38.000 0.205 0.000 1.069 172 I HN 0.326 nan 8.210 nan 0.000 0.424 173 H N 1.376 120.517 119.070 0.118 0.000 2.423 173 H HA -0.089 4.470 4.556 0.006 0.000 0.297 173 H C 2.633 178.001 175.328 0.068 0.000 1.075 173 H CA 1.101 57.209 56.048 0.100 0.000 1.342 173 H CB 0.108 29.928 29.762 0.096 0.000 1.395 173 H HN 0.580 nan 8.280 nan 0.000 0.530 174 S N 0.554 116.351 115.700 0.162 0.000 2.442 174 S HA -0.149 4.324 4.470 0.006 0.000 0.236 174 S C 1.436 175.963 174.600 -0.121 0.000 1.007 174 S CA 0.924 59.120 58.200 -0.007 0.000 0.965 174 S CB -0.469 62.676 63.200 -0.091 0.000 0.773 174 S HN 0.249 nan 8.310 nan 0.000 0.504 175 F N 1.832 121.722 119.950 -0.101 0.000 2.765 175 F HA 0.410 4.929 4.527 -0.014 0.000 0.302 175 F C 2.009 177.782 175.800 -0.044 0.000 1.111 175 F CA 0.026 57.966 58.000 -0.100 0.000 1.359 175 F CB -0.112 38.794 39.000 -0.157 0.000 1.097 175 F HN 0.398 nan 8.300 nan 0.000 0.577 176 G N 1.003 109.888 108.800 0.142 0.000 2.159 176 G HA2 -0.296 3.667 3.960 0.006 0.000 0.256 176 G HA3 -0.296 3.667 3.960 0.006 0.000 0.256 176 G C 0.272 175.224 174.900 0.087 0.000 0.977 176 G CA -0.138 45.009 45.100 0.078 0.000 0.652 176 G HN 0.288 nan 8.290 nan 0.000 0.531 177 I N 0.588 121.248 120.570 0.152 0.000 2.365 177 I HA 0.423 4.596 4.170 0.006 0.000 0.291 177 I C 0.666 176.914 176.117 0.218 0.000 1.004 177 I CA -0.681 60.705 61.300 0.144 0.000 1.311 177 I CB 1.456 39.528 38.000 0.119 0.000 1.401 177 I HN 0.214 nan 8.210 nan 0.000 0.491 178 C N 6.605 125.998 119.300 0.155 0.000 2.322 178 C HA 0.291 4.754 4.460 0.006 0.000 0.324 178 C C 1.686 176.779 174.990 0.171 0.000 1.284 178 C CA -0.451 58.677 59.018 0.184 0.000 1.606 178 C CB 0.497 28.297 27.740 0.100 0.000 2.251 178 C HN 0.877 nan 8.230 nan 0.000 0.502 179 H N 3.719 122.858 119.070 0.115 0.000 2.326 179 H HA -0.004 4.556 4.556 0.006 0.000 0.301 179 H C 1.383 176.672 175.328 -0.065 0.000 1.081 179 H CA 2.254 58.268 56.048 -0.055 0.000 1.334 179 H CB 0.118 29.778 29.762 -0.170 0.000 1.385 179 H HN 0.891 nan 8.280 nan 0.000 0.504 180 R N -0.370 120.221 120.500 0.153 0.000 3.994 180 R HA -0.197 4.146 4.340 0.006 0.000 0.403 180 R C -0.514 175.836 176.300 0.084 0.000 1.126 180 R CA 1.153 57.298 56.100 0.075 0.000 1.143 180 R CB -1.669 28.637 30.300 0.010 0.000 1.695 180 R HN 0.378 nan 8.270 nan 0.000 0.555 181 D N -0.011 120.545 120.400 0.259 0.000 3.118 181 D HA 0.166 4.809 4.640 0.006 0.000 0.352 181 D C -0.397 175.935 176.300 0.053 0.000 1.498 181 D CA -0.297 53.796 54.000 0.156 0.000 0.759 181 D CB 0.360 41.205 40.800 0.074 0.000 1.251 181 D HN 0.034 nan 8.370 nan 0.000 0.504 182 I N 2.391 122.912 120.570 -0.081 0.000 2.598 182 I HA 0.186 4.359 4.170 0.006 0.000 0.284 182 I C 0.608 176.531 176.117 -0.323 0.000 1.140 182 I CA 0.485 61.589 61.300 -0.328 0.000 1.420 182 I CB -0.017 37.828 38.000 -0.258 0.000 1.387 182 I HN 0.247 nan 8.210 nan 0.000 0.553 183 K N 5.848 125.988 120.400 -0.433 0.000 2.587 183 K HA 0.443 4.766 4.320 0.006 0.000 0.276 183 K C -2.915 173.424 176.600 -0.435 0.000 0.956 183 K CA -1.342 54.539 56.287 -0.676 0.000 0.857 183 K CB 1.334 33.489 32.500 -0.575 0.000 1.431 183 K HN -0.075 nan 8.250 nan 0.000 0.420 184 P HA -0.248 nan 4.420 nan 0.000 0.218 184 P C 0.718 177.975 177.300 -0.072 0.000 1.152 184 P CA 1.560 64.585 63.100 -0.125 0.000 0.857 184 P CB 0.143 31.883 31.700 0.066 0.000 0.787 185 Q N -1.352 118.378 119.800 -0.117 0.000 2.226 185 Q HA -0.076 4.267 4.340 0.006 0.000 0.204 185 Q C 1.256 177.165 176.000 -0.152 0.000 0.975 185 Q CA 1.032 56.739 55.803 -0.160 0.000 0.866 185 Q CB -0.633 27.930 28.738 -0.291 0.000 0.915 185 Q HN 0.311 nan 8.270 nan 0.000 0.440 186 N N -0.334 118.257 118.700 -0.181 0.000 2.268 186 N HA 0.104 4.847 4.740 0.006 0.000 0.204 186 N C -0.721 174.670 175.510 -0.198 0.000 1.124 186 N CA 0.247 53.190 53.050 -0.179 0.000 0.838 186 N CB 0.611 38.975 38.487 -0.205 0.000 0.994 186 N HN 0.224 nan 8.380 nan 0.000 0.489 187 L N 1.838 122.944 121.223 -0.195 0.000 2.313 187 L HA 0.408 4.751 4.340 0.006 0.000 0.273 187 L C -0.075 176.677 176.870 -0.197 0.000 1.028 187 L CA -0.432 54.283 54.840 -0.208 0.000 0.871 187 L CB 0.905 42.824 42.059 -0.233 0.000 1.242 187 L HN -0.200 nan 8.230 nan 0.000 0.434 188 L N 4.093 125.212 121.223 -0.174 0.000 2.426 188 L HA 0.425 4.768 4.340 0.006 0.000 0.271 188 L C -0.142 176.603 176.870 -0.210 0.000 1.169 188 L CA -0.089 54.644 54.840 -0.178 0.000 0.836 188 L CB 0.770 42.736 42.059 -0.155 0.000 1.112 188 L HN 0.476 nan 8.230 nan 0.000 0.465 189 L N 2.155 123.247 121.223 -0.218 0.000 2.354 189 L HA 0.495 4.839 4.340 0.006 0.000 0.264 189 L C -0.699 176.083 176.870 -0.146 0.000 1.008 189 L CA -0.618 54.084 54.840 -0.231 0.000 0.819 189 L CB 2.564 44.420 42.059 -0.338 0.000 1.339 189 L HN 0.563 nan 8.230 nan 0.000 0.420 190 D N 1.907 122.251 120.400 -0.093 0.000 2.471 190 D HA 0.282 4.926 4.640 0.006 0.000 0.245 190 D C -2.126 174.169 176.300 -0.008 0.000 1.116 190 D CA -1.733 52.239 54.000 -0.047 0.000 0.853 190 D CB 2.702 43.485 40.800 -0.029 0.000 1.123 190 D HN 0.125 nan 8.370 nan 0.000 0.540 191 P HA -0.161 nan 4.420 nan 0.000 0.215 191 P C 0.729 178.054 177.300 0.041 0.000 1.163 191 P CA 1.201 64.302 63.100 0.002 0.000 0.894 191 P CB 0.422 32.110 31.700 -0.019 0.000 0.791 192 D N -1.261 119.158 120.400 0.032 0.000 2.084 192 D HA -0.115 4.528 4.640 0.006 0.000 0.196 192 D C 1.943 178.275 176.300 0.054 0.000 0.985 192 D CA 2.212 56.237 54.000 0.042 0.000 0.826 192 D CB -1.307 39.509 40.800 0.027 0.000 0.978 192 D HN 0.302 nan 8.370 nan 0.000 0.456 193 T N -2.178 112.402 114.554 0.043 0.000 3.067 193 T HA 0.360 4.714 4.350 0.006 0.000 0.261 193 T C 1.375 176.117 174.700 0.069 0.000 1.110 193 T CA 1.026 63.150 62.100 0.039 0.000 1.113 193 T CB 0.132 69.008 68.868 0.014 0.000 0.917 193 T HN 0.274 nan 8.240 nan 0.000 0.499 194 A N -0.144 122.745 122.820 0.116 0.000 2.887 194 A HA -0.086 4.237 4.320 0.006 0.000 0.257 194 A C 0.392 178.084 177.584 0.180 0.000 1.372 194 A CA 0.619 52.791 52.037 0.225 0.000 0.879 194 A CB -2.627 16.513 19.000 0.233 0.000 1.082 194 A HN 0.628 nan 8.150 nan 0.000 0.703 195 V N 0.421 120.376 119.914 0.068 0.000 2.530 195 V HA 0.543 4.666 4.120 0.006 0.000 0.282 195 V C 0.560 176.636 176.094 -0.031 0.000 1.048 195 V CA 0.471 62.780 62.300 0.015 0.000 0.997 195 V CB 1.558 33.367 31.823 -0.023 0.000 0.987 195 V HN 0.673 nan 8.190 nan 0.000 0.477 196 L N 5.741 126.939 121.223 -0.042 0.000 2.329 196 L HA 0.657 5.001 4.340 0.006 0.000 0.279 196 L C -0.506 176.310 176.870 -0.090 0.000 1.014 196 L CA -0.480 54.288 54.840 -0.119 0.000 0.814 196 L CB 1.450 43.426 42.059 -0.138 0.000 1.257 196 L HN 0.588 nan 8.230 nan 0.000 0.424 197 K N 5.024 125.361 120.400 -0.104 0.000 2.471 197 K HA 0.391 4.715 4.320 0.006 0.000 0.252 197 K C -1.351 175.212 176.600 -0.063 0.000 0.938 197 K CA -0.845 55.405 56.287 -0.061 0.000 0.796 197 K CB 2.524 34.994 32.500 -0.050 0.000 1.161 197 K HN 0.404 nan 8.250 nan 0.000 0.425 198 L N 2.419 123.629 121.223 -0.021 0.000 2.397 198 L HA 0.296 4.640 4.340 0.006 0.000 0.271 198 L C -0.528 176.403 176.870 0.103 0.000 1.148 198 L CA 0.306 55.123 54.840 -0.038 0.000 0.825 198 L CB 0.907 42.947 42.059 -0.031 0.000 1.117 198 L HN 0.852 nan 8.230 nan 0.000 0.456 199 C N 3.292 122.602 119.300 0.016 0.000 3.307 199 C HA 0.478 4.941 4.460 0.006 0.000 0.350 199 C C -0.765 174.247 174.990 0.037 0.000 1.549 199 C CA -0.445 58.644 59.018 0.119 0.000 1.396 199 C CB 1.509 29.267 27.740 0.029 0.000 1.970 199 C HN 0.961 nan 8.230 nan 0.000 0.441 200 D N 0.553 121.000 120.400 0.078 0.000 3.278 200 D HA -0.173 4.471 4.640 0.006 0.000 0.233 200 D C -0.414 175.755 176.300 -0.218 0.000 1.149 200 D CA 0.584 54.575 54.000 -0.014 0.000 0.957 200 D CB -0.787 39.987 40.800 -0.044 0.000 0.913 200 D HN 0.510 nan 8.370 nan 0.000 0.409 201 F N 0.103 119.956 119.950 -0.162 0.000 2.645 201 F HA 0.299 4.827 4.527 0.002 0.000 0.300 201 F C 2.315 177.939 175.800 -0.292 0.000 1.115 201 F CA 0.285 58.105 58.000 -0.300 0.000 1.355 201 F CB 0.503 39.384 39.000 -0.199 0.000 1.026 201 F HN 0.345 nan 8.300 nan 0.000 0.536 202 G N -0.812 107.881 108.800 -0.179 0.000 2.498 202 G HA2 -0.177 3.787 3.960 0.006 0.000 0.219 202 G HA3 -0.177 3.787 3.960 0.006 0.000 0.219 202 G C 1.560 176.295 174.900 -0.274 0.000 1.119 202 G CA 0.969 45.921 45.100 -0.247 0.000 0.766 202 G HN 0.340 nan 8.290 nan 0.000 0.552 203 S N -0.351 115.186 115.700 -0.272 0.000 2.559 203 S HA 0.555 5.028 4.470 0.006 0.000 0.226 203 S C 1.143 175.628 174.600 -0.192 0.000 1.000 203 S CA -0.011 58.063 58.200 -0.211 0.000 0.948 203 S CB 0.600 63.699 63.200 -0.169 0.000 0.870 203 S HN 0.597 nan 8.310 nan 0.000 0.497 204 A N 2.249 124.933 122.820 -0.227 0.000 2.425 204 A HA 0.567 4.890 4.320 0.006 0.000 0.242 204 A C 0.250 177.810 177.584 -0.040 0.000 1.077 204 A CA 0.183 52.150 52.037 -0.118 0.000 0.781 204 A CB 0.334 19.338 19.000 0.006 0.000 1.020 204 A HN 0.305 nan 8.150 nan 0.000 0.494 205 K N 0.990 121.390 120.400 0.001 0.000 2.562 205 K HA 0.291 4.614 4.320 0.006 0.000 0.267 205 K C -1.280 175.330 176.600 0.016 0.000 0.938 205 K CA -0.578 55.708 56.287 -0.001 0.000 0.840 205 K CB 1.563 34.055 32.500 -0.014 0.000 1.390 205 K HN 0.693 nan 8.250 nan 0.000 0.428 206 Q N 3.230 123.034 119.800 0.007 0.000 2.307 206 Q HA 0.239 4.582 4.340 0.006 0.000 0.261 206 Q C -0.934 175.060 176.000 -0.011 0.000 1.051 206 Q CA 0.093 55.904 55.803 0.013 0.000 0.911 206 Q CB 0.456 29.202 28.738 0.013 0.000 1.227 206 Q HN 0.409 nan 8.270 nan 0.000 0.418 207 L N 4.879 126.091 121.223 -0.019 0.000 2.283 207 L HA 0.340 4.684 4.340 0.006 0.000 0.287 207 L C -0.702 176.133 176.870 -0.058 0.000 1.073 207 L CA -0.783 54.020 54.840 -0.061 0.000 0.822 207 L CB 0.701 42.712 42.059 -0.081 0.000 1.186 207 L HN 0.359 nan 8.230 nan 0.000 0.436 208 V N 4.346 124.222 119.914 -0.063 0.000 2.427 208 V HA 0.319 4.442 4.120 0.006 0.000 0.286 208 V C 0.666 176.722 176.094 -0.065 0.000 1.034 208 V CA -0.811 61.459 62.300 -0.050 0.000 0.893 208 V CB 1.544 33.345 31.823 -0.036 0.000 0.982 208 V HN 0.702 nan 8.190 nan 0.000 0.452 209 R N 2.524 122.992 120.500 -0.053 0.000 2.585 209 R HA 0.293 4.636 4.340 0.006 0.000 0.275 209 R C 1.428 177.698 176.300 -0.050 0.000 1.018 209 R CA 1.268 57.336 56.100 -0.054 0.000 1.072 209 R CB 0.165 30.442 30.300 -0.039 0.000 0.953 209 R HN 1.178 nan 8.270 nan 0.000 0.419 210 G N 2.302 111.068 108.800 -0.056 0.000 2.225 210 G HA2 -0.292 3.671 3.960 0.006 0.000 0.254 210 G HA3 -0.292 3.671 3.960 0.006 0.000 0.254 210 G C -0.200 174.670 174.900 -0.050 0.000 0.988 210 G CA 0.156 45.229 45.100 -0.045 0.000 0.625 210 G HN 0.623 nan 8.290 nan 0.000 0.527 211 E N 1.578 121.739 120.200 -0.065 0.000 2.174 211 E HA 0.433 4.786 4.350 0.006 0.000 0.282 211 E C -2.561 173.979 176.600 -0.100 0.000 0.992 211 E CA -1.972 54.389 56.400 -0.065 0.000 0.803 211 E CB 1.452 31.119 29.700 -0.055 0.000 1.090 211 E HN 0.149 nan 8.360 nan 0.000 0.396 212 P HA 0.028 nan 4.420 nan 0.000 0.268 212 P C -0.928 176.295 177.300 -0.128 0.000 1.205 212 P CA 0.017 63.059 63.100 -0.097 0.000 0.771 212 P CB 0.566 32.240 31.700 -0.043 0.000 0.858 213 N N 0.823 119.407 118.700 -0.193 0.000 2.238 213 N HA 0.278 5.021 4.740 0.006 0.000 0.302 213 N C -0.647 174.838 175.510 -0.042 0.000 1.072 213 N CA -0.658 52.280 53.050 -0.187 0.000 0.792 213 N CB 1.833 40.034 38.487 -0.477 0.000 1.425 213 N HN 0.154 nan 8.380 nan 0.000 0.478 214 V N 0.075 119.939 119.914 -0.083 0.000 2.872 214 V HA 0.126 4.249 4.120 0.006 0.000 0.307 214 V C 1.195 177.211 176.094 -0.130 0.000 1.072 214 V CA 0.070 62.228 62.300 -0.237 0.000 1.148 214 V CB 0.695 32.052 31.823 -0.776 0.000 0.954 214 V HN 0.816 nan 8.190 nan 0.000 0.490 215 S N 1.967 117.601 115.700 -0.110 0.000 2.557 215 S HA 0.141 4.614 4.470 0.006 0.000 0.223 215 S C 0.714 175.279 174.600 -0.058 0.000 0.969 215 S CA 0.284 58.462 58.200 -0.035 0.000 0.927 215 S CB -0.584 62.653 63.200 0.061 0.000 0.806 215 S HN 1.181 nan 8.310 nan 0.000 0.489 216 Y N 1.995 122.307 120.300 0.020 0.000 2.645 216 Y HA 0.583 5.139 4.550 0.009 0.000 0.307 216 Y C 0.289 176.185 175.900 -0.006 0.000 1.151 216 Y CA -2.122 55.980 58.100 0.003 0.000 1.291 216 Y CB -0.626 37.846 38.460 0.019 0.000 1.135 216 Y HN 0.301 nan 8.280 nan 0.000 0.523 217 I N -1.846 118.680 120.570 -0.073 0.000 3.062 217 I HA 0.673 4.846 4.170 0.006 0.000 0.316 217 I C 0.420 176.517 176.117 -0.033 0.000 1.041 217 I CA -1.892 59.386 61.300 -0.036 0.000 1.069 217 I CB 0.895 38.838 38.000 -0.094 0.000 1.300 217 I HN 0.282 nan 8.210 nan 0.000 0.518 218 C N 1.618 120.916 119.300 -0.003 0.000 0.168 218 C HA -0.084 4.380 4.460 0.006 0.000 0.017 218 C C 0.480 175.504 174.990 0.056 0.000 0.171 218 C CA 0.158 59.192 59.018 0.027 0.000 0.499 218 C CB -1.660 26.078 27.740 -0.004 0.000 3.212 218 C HN 1.123 nan 8.230 nan 0.000 1.118 219 S N 5.138 120.900 115.700 0.104 0.000 2.586 219 S HA 0.531 5.004 4.470 0.006 0.000 0.274 219 S C 1.003 175.664 174.600 0.101 0.000 1.281 219 S CA -0.151 58.110 58.200 0.100 0.000 1.035 219 S CB 1.660 64.932 63.200 0.120 0.000 0.962 219 S HN 1.024 nan 8.310 nan 0.000 0.512 220 R N 2.348 122.828 120.500 -0.033 0.000 2.344 220 R HA -0.306 4.038 4.340 0.006 0.000 0.216 220 R C 1.344 177.637 176.300 -0.012 0.000 1.089 220 R CA 2.506 58.548 56.100 -0.097 0.000 0.804 220 R CB -1.827 28.275 30.300 -0.329 0.000 0.929 220 R HN 0.831 nan 8.270 nan 0.000 0.393 221 Y N -1.050 119.098 120.300 -0.254 0.000 2.574 221 Y HA -0.066 4.487 4.550 0.005 0.000 0.294 221 Y C 1.202 176.788 175.900 -0.524 0.000 1.142 221 Y CA 0.150 57.979 58.100 -0.453 0.000 1.314 221 Y CB -0.126 37.914 38.460 -0.700 0.000 0.991 221 Y HN 0.172 nan 8.280 nan 0.000 0.555 222 Y N -0.649 119.838 120.300 0.312 0.000 2.467 222 Y HA 0.192 4.745 4.550 0.005 0.000 0.250 222 Y C 0.653 176.748 175.900 0.324 0.000 1.155 222 Y CA -1.032 57.253 58.100 0.309 0.000 1.249 222 Y CB 0.042 38.611 38.460 0.182 0.000 1.146 222 Y HN -0.171 nan 8.280 nan 0.000 0.524 223 R N 1.570 122.223 120.500 0.255 0.000 2.442 223 R HA 0.435 4.778 4.340 0.006 0.000 0.291 223 R C 0.316 176.541 176.300 -0.124 0.000 1.069 223 R CA 0.006 56.145 56.100 0.065 0.000 1.022 223 R CB 0.606 30.886 30.300 -0.033 0.000 0.976 223 R HN 0.153 nan 8.270 nan 0.000 0.443 224 A N 5.273 127.857 122.820 -0.394 0.000 2.386 224 A HA 0.254 4.577 4.320 0.006 0.000 0.248 224 A C -1.415 175.650 177.584 -0.864 0.000 1.082 224 A CA -1.388 49.978 52.037 -1.119 0.000 0.789 224 A CB 0.184 18.794 19.000 -0.650 0.000 1.025 224 A HN 0.444 nan 8.150 nan 0.000 0.490 225 P HA -0.269 nan 4.420 nan 0.000 0.215 225 P C 1.366 178.439 177.300 -0.379 0.000 1.163 225 P CA 1.932 64.636 63.100 -0.660 0.000 0.894 225 P CB -0.001 31.421 31.700 -0.463 0.000 0.791 226 E N -0.480 119.589 120.200 -0.217 0.000 2.171 226 E HA -0.194 4.160 4.350 0.006 0.000 0.197 226 E C 1.818 178.346 176.600 -0.121 0.000 0.997 226 E CA 1.305 57.673 56.400 -0.053 0.000 0.810 226 E CB -1.267 28.417 29.700 -0.027 0.000 0.738 226 E HN 0.181 nan 8.360 nan 0.000 0.467 227 L N 1.133 122.202 121.223 -0.256 0.000 2.072 227 L HA -0.012 4.331 4.340 0.006 0.000 0.205 227 L C 2.594 179.335 176.870 -0.216 0.000 1.079 227 L CA 1.191 55.876 54.840 -0.257 0.000 0.752 227 L CB -0.546 41.324 42.059 -0.314 0.000 0.906 227 L HN 0.123 nan 8.230 nan 0.000 0.436 228 I N -1.723 118.654 120.570 -0.321 0.000 2.286 228 I HA -0.301 3.872 4.170 0.006 0.000 0.248 228 I C 1.564 177.462 176.117 -0.364 0.000 1.115 228 I CA 1.089 62.171 61.300 -0.364 0.000 1.392 228 I CB -0.315 37.357 38.000 -0.547 0.000 1.065 228 I HN 0.102 nan 8.210 nan 0.000 0.418 229 F N 1.228 121.001 119.950 -0.295 0.000 2.795 229 F HA 0.194 4.724 4.527 0.004 0.000 0.303 229 F C 1.835 177.399 175.800 -0.392 0.000 1.186 229 F CA 0.422 58.118 58.000 -0.506 0.000 1.415 229 F CB -0.884 37.770 39.000 -0.577 0.000 1.106 229 F HN 0.198 nan 8.300 nan 0.000 0.558 230 G N 0.275 109.055 108.800 -0.033 0.000 2.168 230 G HA2 -0.199 3.764 3.960 0.006 0.000 0.257 230 G HA3 -0.199 3.764 3.960 0.006 0.000 0.257 230 G C 0.580 175.531 174.900 0.085 0.000 0.997 230 G CA -0.028 45.102 45.100 0.050 0.000 0.708 230 G HN 0.697 nan 8.290 nan 0.000 0.520 231 A N -0.701 122.163 122.820 0.073 0.000 2.561 231 A HA 0.569 4.892 4.320 0.006 0.000 0.234 231 A C 1.360 179.070 177.584 0.209 0.000 1.055 231 A CA 1.790 53.900 52.037 0.122 0.000 0.756 231 A CB 0.464 19.538 19.000 0.124 0.000 0.986 231 A HN 1.042 nan 8.150 nan 0.000 0.505 232 T N -0.481 114.158 114.554 0.141 0.000 3.003 232 T HA 0.105 4.458 4.350 0.006 0.000 0.261 232 T C 0.190 174.833 174.700 -0.094 0.000 1.003 232 T CA 0.650 62.800 62.100 0.084 0.000 0.917 232 T CB -0.229 68.668 68.868 0.048 0.000 1.084 232 T HN 0.837 nan 8.240 nan 0.000 0.522 233 D N 1.055 121.415 120.400 -0.067 0.000 2.980 233 D HA 0.142 4.785 4.640 0.006 0.000 0.333 233 D C 0.062 176.279 176.300 -0.140 0.000 1.356 233 D CA -0.748 53.155 54.000 -0.162 0.000 0.847 233 D CB -1.079 39.676 40.800 -0.074 0.000 1.122 233 D HN 0.527 nan 8.370 nan 0.000 0.475 234 Y N -0.342 119.939 120.300 -0.032 0.000 2.298 234 Y HA 0.598 5.155 4.550 0.012 0.000 0.329 234 Y C 0.935 176.814 175.900 -0.035 0.000 1.293 234 Y CA -0.919 57.161 58.100 -0.033 0.000 1.388 234 Y CB 0.273 38.709 38.460 -0.040 0.000 1.309 234 Y HN 0.003 nan 8.280 nan 0.000 0.544 235 T N -2.778 111.874 114.554 0.163 0.000 2.844 235 T HA 0.309 4.663 4.350 0.006 0.000 0.274 235 T C 0.720 175.477 174.700 0.094 0.000 0.991 235 T CA -0.435 61.701 62.100 0.060 0.000 0.983 235 T CB 0.852 69.729 68.868 0.014 0.000 1.310 235 T HN 0.609 nan 8.240 nan 0.000 0.596 236 S N 0.764 116.428 115.700 -0.060 0.000 2.507 236 S HA -0.046 4.428 4.470 0.006 0.000 0.235 236 S C 2.162 176.736 174.600 -0.043 0.000 0.988 236 S CA 0.916 58.983 58.200 -0.221 0.000 0.944 236 S CB -0.761 61.946 63.200 -0.821 0.000 0.762 236 S HN 0.855 nan 8.310 nan 0.000 0.526 237 S N 2.408 118.139 115.700 0.053 0.000 2.469 237 S HA -0.117 4.356 4.470 0.006 0.000 0.238 237 S C 1.797 176.514 174.600 0.196 0.000 0.998 237 S CA 0.946 59.232 58.200 0.143 0.000 0.957 237 S CB -1.016 62.262 63.200 0.130 0.000 0.764 237 S HN 0.783 nan 8.310 nan 0.000 0.514 238 I N -0.062 120.600 120.570 0.154 0.000 2.286 238 I HA -0.124 4.049 4.170 0.006 0.000 0.248 238 I C 1.710 177.964 176.117 0.227 0.000 1.115 238 I CA 1.727 63.107 61.300 0.133 0.000 1.392 238 I CB -0.574 37.409 38.000 -0.028 0.000 1.065 238 I HN -0.023 nan 8.210 nan 0.000 0.418 239 D N 1.527 122.071 120.400 0.240 0.000 2.144 239 D HA -0.108 4.535 4.640 0.006 0.000 0.199 239 D C 2.522 178.992 176.300 0.284 0.000 0.984 239 D CA 1.399 55.556 54.000 0.262 0.000 0.834 239 D CB -0.250 40.765 40.800 0.359 0.000 0.955 239 D HN 0.319 nan 8.370 nan 0.000 0.465 240 V N 0.945 121.062 119.914 0.338 0.000 2.407 240 V HA -0.197 3.926 4.120 0.006 0.000 0.248 240 V C 2.148 178.430 176.094 0.313 0.000 1.055 240 V CA 1.252 63.756 62.300 0.340 0.000 1.049 240 V CB -0.443 31.554 31.823 0.290 0.000 0.662 240 V HN 0.402 nan 8.190 nan 0.000 0.455 241 W N 1.115 122.511 121.300 0.159 0.000 2.379 241 W HA -0.183 4.479 4.660 0.004 0.000 0.307 241 W C 2.509 179.135 176.519 0.178 0.000 1.200 241 W CA 1.940 59.377 57.345 0.153 0.000 1.297 241 W CB -0.598 28.931 29.460 0.117 0.000 1.140 241 W HN 0.324 nan 8.180 nan 0.000 0.507 242 S N 1.278 117.242 115.700 0.441 0.000 2.365 242 S HA -0.230 4.243 4.470 0.006 0.000 0.225 242 S C 2.150 176.836 174.600 0.143 0.000 1.039 242 S CA 2.206 60.606 58.200 0.333 0.000 1.033 242 S CB -0.969 62.369 63.200 0.230 0.000 0.887 242 S HN 0.383 nan 8.310 nan 0.000 0.447 243 A N 1.362 124.234 122.820 0.088 0.000 1.902 243 A HA 0.050 4.373 4.320 0.006 0.000 0.217 243 A C 2.351 179.943 177.584 0.012 0.000 1.181 243 A CA 1.756 53.782 52.037 -0.018 0.000 0.623 243 A CB -1.394 17.594 19.000 -0.020 0.000 0.818 243 A HN 0.538 nan 8.150 nan 0.000 0.443 244 G N -1.178 107.639 108.800 0.028 0.000 2.432 244 G HA2 -0.227 3.737 3.960 0.006 0.000 0.219 244 G HA3 -0.227 3.737 3.960 0.006 0.000 0.219 244 G C 1.484 176.308 174.900 -0.127 0.000 1.135 244 G CA 1.283 46.335 45.100 -0.080 0.000 0.767 244 G HN 0.530 nan 8.290 nan 0.000 0.550 245 C N -0.212 119.037 119.300 -0.086 0.000 2.450 245 C HA 0.087 4.550 4.460 0.006 0.000 0.279 245 C C 3.004 178.067 174.990 0.121 0.000 1.335 245 C CA 0.431 59.458 59.018 0.015 0.000 1.749 245 C CB -0.660 27.228 27.740 0.247 0.000 1.963 245 C HN 0.296 nan 8.230 nan 0.000 0.501 246 V N 0.937 120.908 119.914 0.095 0.000 2.323 246 V HA -0.156 3.968 4.120 0.006 0.000 0.244 246 V C 2.357 178.463 176.094 0.020 0.000 1.041 246 V CA 1.770 64.100 62.300 0.050 0.000 1.025 246 V CB -0.763 31.016 31.823 -0.073 0.000 0.656 246 V HN 0.496 nan 8.190 nan 0.000 0.451 247 L N 1.390 122.602 121.223 -0.018 0.000 1.989 247 L HA -0.118 4.226 4.340 0.006 0.000 0.211 247 L C 2.466 179.299 176.870 -0.061 0.000 1.071 247 L CA 2.589 57.404 54.840 -0.043 0.000 0.749 247 L CB -1.114 40.897 42.059 -0.080 0.000 0.890 247 L HN 0.204 nan 8.230 nan 0.000 0.431 248 A N -0.867 121.929 122.820 -0.039 0.000 1.908 248 A HA -0.295 4.028 4.320 0.006 0.000 0.218 248 A C 2.344 179.997 177.584 0.115 0.000 1.181 248 A CA 1.950 54.043 52.037 0.092 0.000 0.627 248 A CB -0.850 18.201 19.000 0.086 0.000 0.818 248 A HN 0.668 nan 8.150 nan 0.000 0.445 249 E N -0.892 119.342 120.200 0.056 0.000 2.110 249 E HA -0.174 4.179 4.350 0.006 0.000 0.193 249 E C 1.687 178.324 176.600 0.062 0.000 0.988 249 E CA 0.946 57.386 56.400 0.067 0.000 0.804 249 E CB -0.102 29.672 29.700 0.123 0.000 0.745 249 E HN 0.402 nan 8.360 nan 0.000 0.458 250 L N 0.430 121.680 121.223 0.045 0.000 2.141 250 L HA -0.115 4.228 4.340 0.006 0.000 0.209 250 L C 2.082 178.958 176.870 0.010 0.000 1.094 250 L CA 1.302 56.157 54.840 0.027 0.000 0.763 250 L CB -0.419 41.661 42.059 0.036 0.000 0.908 250 L HN 0.239 nan 8.230 nan 0.000 0.437 251 L N -2.209 119.016 121.223 0.004 0.000 2.162 251 L HA -0.106 4.237 4.340 0.006 0.000 0.205 251 L C 2.253 179.199 176.870 0.127 0.000 1.086 251 L CA 0.611 55.444 54.840 -0.011 0.000 0.778 251 L CB -0.283 41.634 42.059 -0.237 0.000 0.928 251 L HN 0.183 nan 8.230 nan 0.000 0.446 252 L N -0.697 120.639 121.223 0.188 0.000 2.127 252 L HA 0.088 4.431 4.340 0.006 0.000 0.203 252 L C 1.575 178.488 176.870 0.072 0.000 1.080 252 L CA 1.065 55.995 54.840 0.150 0.000 0.768 252 L CB -0.254 41.856 42.059 0.084 0.000 0.924 252 L HN 0.481 nan 8.230 nan 0.000 0.444 253 G N -0.312 108.522 108.800 0.056 0.000 2.179 253 G HA2 -0.194 3.769 3.960 0.006 0.000 0.220 253 G HA3 -0.194 3.769 3.960 0.006 0.000 0.220 253 G C 0.041 174.958 174.900 0.028 0.000 0.990 253 G CA 0.225 45.351 45.100 0.044 0.000 0.646 253 G HN 0.468 nan 8.290 nan 0.000 0.517 254 Q N -1.646 118.164 119.800 0.016 0.000 2.687 254 Q HA 0.608 4.951 4.340 0.006 0.000 0.295 254 Q C -3.425 172.556 176.000 -0.031 0.000 0.920 254 Q CA -2.066 53.735 55.803 -0.003 0.000 0.766 254 Q CB 1.121 29.841 28.738 -0.029 0.000 1.467 254 Q HN 0.073 nan 8.270 nan 0.000 0.415 255 P HA 0.068 nan 4.420 nan 0.000 0.265 255 P C -0.089 177.063 177.300 -0.248 0.000 1.193 255 P CA 0.120 63.129 63.100 -0.151 0.000 0.765 255 P CB 0.545 32.035 31.700 -0.350 0.000 0.823 256 I N 2.133 122.509 120.570 -0.324 0.000 2.500 256 I HA -0.021 4.152 4.170 0.006 0.000 0.252 256 I C -0.026 175.772 176.117 -0.531 0.000 1.142 256 I CA 1.028 62.012 61.300 -0.527 0.000 1.451 256 I CB 0.233 37.744 38.000 -0.815 0.000 1.093 256 I HN 0.125 nan 8.210 nan 0.000 0.430 257 F N 2.031 121.895 119.950 -0.143 0.000 2.471 257 F HA 0.495 5.025 4.527 0.005 0.000 0.318 257 F C -2.334 173.330 175.800 -0.226 0.000 1.308 257 F CA -3.337 54.593 58.000 -0.118 0.000 1.162 257 F CB -0.669 38.341 39.000 0.016 0.000 1.383 257 F HN -0.105 nan 8.300 nan 0.000 0.552 258 P HA 0.477 nan 4.420 nan 0.000 0.271 258 P C 0.153 177.400 177.300 -0.089 0.000 1.244 258 P CA -0.134 62.654 63.100 -0.519 0.000 0.793 258 P CB 0.962 32.409 31.700 -0.422 0.000 0.984 259 G N 0.089 108.930 108.800 0.069 0.000 2.249 259 G HA2 0.043 4.006 3.960 0.006 0.000 0.252 259 G HA3 0.043 4.006 3.960 0.006 0.000 0.252 259 G C -0.432 174.590 174.900 0.203 0.000 1.697 259 G CA -0.525 44.656 45.100 0.135 0.000 0.916 259 G HN 0.311 nan 8.290 nan 0.000 0.725 260 D N -0.072 120.409 120.400 0.135 0.000 2.333 260 D HA 0.135 4.778 4.640 0.006 0.000 0.208 260 D C 1.703 178.047 176.300 0.073 0.000 0.984 260 D CA 1.498 55.562 54.000 0.106 0.000 0.873 260 D CB 0.626 41.474 40.800 0.080 0.000 0.935 260 D HN 0.732 nan 8.370 nan 0.000 0.521 261 S N -1.869 113.874 115.700 0.070 0.000 2.599 261 S HA 0.566 5.039 4.470 0.006 0.000 0.294 261 S C 1.311 175.940 174.600 0.049 0.000 1.094 261 S CA -0.391 57.842 58.200 0.055 0.000 0.931 261 S CB 1.901 65.135 63.200 0.056 0.000 1.093 261 S HN -0.032 nan 8.310 nan 0.000 0.488 262 G N 0.550 109.368 108.800 0.030 0.000 2.462 262 G HA2 -0.098 3.866 3.960 0.006 0.000 0.220 262 G HA3 -0.098 3.866 3.960 0.006 0.000 0.220 262 G C 1.049 175.953 174.900 0.007 0.000 1.121 262 G CA 1.028 46.119 45.100 -0.014 0.000 0.758 262 G HN 0.645 nan 8.290 nan 0.000 0.559 263 V N 1.488 121.455 119.914 0.088 0.000 2.270 263 V HA -0.144 3.980 4.120 0.006 0.000 0.245 263 V C 2.538 178.728 176.094 0.160 0.000 1.043 263 V CA 2.104 64.522 62.300 0.196 0.000 1.014 263 V CB -0.494 31.444 31.823 0.190 0.000 0.645 263 V HN 0.252 nan 8.190 nan 0.000 0.447 264 D N -0.174 120.289 120.400 0.106 0.000 2.182 264 D HA -0.191 4.452 4.640 0.006 0.000 0.201 264 D C 2.326 178.664 176.300 0.065 0.000 0.986 264 D CA 1.252 55.305 54.000 0.089 0.000 0.847 264 D CB -0.249 40.595 40.800 0.072 0.000 0.942 264 D HN 0.563 nan 8.370 nan 0.000 0.467 265 Q N -0.395 119.429 119.800 0.041 0.000 2.083 265 Q HA -0.064 4.279 4.340 0.006 0.000 0.198 265 Q C 2.060 178.013 176.000 -0.079 0.000 0.969 265 Q CA 0.438 56.248 55.803 0.012 0.000 0.838 265 Q CB -0.027 28.717 28.738 0.010 0.000 0.900 265 Q HN 0.154 nan 8.270 nan 0.000 0.436 266 L N 0.079 121.230 121.223 -0.121 0.000 2.083 266 L HA -0.149 4.195 4.340 0.006 0.000 0.209 266 L C 2.118 178.893 176.870 -0.160 0.000 1.083 266 L CA 1.313 56.009 54.840 -0.240 0.000 0.752 266 L CB -0.488 41.350 42.059 -0.370 0.000 0.899 266 L HN 0.060 nan 8.230 nan 0.000 0.433 267 V N -0.854 119.062 119.914 0.004 0.000 2.427 267 V HA -0.202 3.922 4.120 0.006 0.000 0.248 267 V C 2.460 178.587 176.094 0.055 0.000 1.051 267 V CA 1.336 63.696 62.300 0.101 0.000 1.048 267 V CB -0.502 31.428 31.823 0.179 0.000 0.666 267 V HN 0.414 nan 8.190 nan 0.000 0.456 268 E N -0.001 120.223 120.200 0.040 0.000 2.106 268 E HA -0.096 4.258 4.350 0.006 0.000 0.192 268 E C 2.177 178.809 176.600 0.053 0.000 0.984 268 E CA 1.117 57.575 56.400 0.096 0.000 0.806 268 E CB -0.165 29.639 29.700 0.173 0.000 0.750 268 E HN 0.569 nan 8.360 nan 0.000 0.458 269 I N 0.831 121.258 120.570 -0.239 0.000 2.202 269 I HA -0.223 3.950 4.170 0.006 0.000 0.242 269 I C 2.438 178.457 176.117 -0.162 0.000 1.091 269 I CA 0.850 61.809 61.300 -0.569 0.000 1.368 269 I CB -0.220 37.403 38.000 -0.629 0.000 1.058 269 I HN 0.017 nan 8.210 nan 0.000 0.410 270 I N 0.736 121.290 120.570 -0.027 0.000 2.286 270 I HA -0.293 3.880 4.170 0.006 0.000 0.248 270 I C 2.438 178.605 176.117 0.084 0.000 1.115 270 I CA 1.405 62.763 61.300 0.098 0.000 1.392 270 I CB -0.364 37.700 38.000 0.107 0.000 1.065 270 I HN 0.185 nan 8.210 nan 0.000 0.418 271 K N 0.187 120.633 120.400 0.077 0.000 2.103 271 K HA -0.147 4.176 4.320 0.006 0.000 0.207 271 K C 1.971 178.629 176.600 0.097 0.000 1.048 271 K CA 1.285 57.649 56.287 0.129 0.000 0.930 271 K CB -0.037 32.554 32.500 0.152 0.000 0.716 271 K HN 0.214 nan 8.250 nan 0.000 0.444 272 V N 0.862 120.728 119.914 -0.081 0.000 2.575 272 V HA -0.078 4.045 4.120 0.006 0.000 0.242 272 V C 1.900 177.733 176.094 -0.435 0.000 1.045 272 V CA 1.068 63.108 62.300 -0.434 0.000 1.065 272 V CB -0.129 31.380 31.823 -0.523 0.000 0.717 272 V HN 0.228 nan 8.190 nan 0.000 0.467 273 L N -0.214 120.887 121.223 -0.202 0.000 2.446 273 L HA 0.448 4.792 4.340 0.006 0.000 0.219 273 L C 1.231 178.168 176.870 0.112 0.000 1.116 273 L CA 0.847 55.633 54.840 -0.089 0.000 0.844 273 L CB -0.500 41.404 42.059 -0.258 0.000 0.970 273 L HN 0.560 nan 8.230 nan 0.000 0.457 274 G N 0.150 109.027 108.800 0.128 0.000 2.582 274 G HA2 -0.201 3.763 3.960 0.006 0.000 0.222 274 G HA3 -0.201 3.763 3.960 0.006 0.000 0.222 274 G C -0.357 174.677 174.900 0.224 0.000 1.311 274 G CA -0.567 44.631 45.100 0.164 0.000 0.915 274 G HN -0.027 nan 8.290 nan 0.000 0.528 275 T N 3.197 117.843 114.554 0.153 0.000 2.771 275 T HA 0.577 4.930 4.350 0.006 0.000 0.291 275 T C -2.252 172.418 174.700 -0.051 0.000 0.954 275 T CA -0.415 61.746 62.100 0.101 0.000 1.045 275 T CB 1.488 70.428 68.868 0.120 0.000 0.917 275 T HN 0.509 nan 8.240 nan 0.000 0.484 276 P HA 0.138 nan 4.420 nan 0.000 0.267 276 P C 0.447 177.561 177.300 -0.310 0.000 1.209 276 P CA -0.293 62.408 63.100 -0.663 0.000 0.763 276 P CB 0.115 31.178 31.700 -1.060 0.000 0.816 277 T N 0.393 114.823 114.554 -0.207 0.000 2.856 277 T HA 0.099 4.452 4.350 0.006 0.000 0.306 277 T C 1.363 175.980 174.700 -0.138 0.000 1.062 277 T CA -0.506 61.531 62.100 -0.106 0.000 1.083 277 T CB 0.730 69.568 68.868 -0.050 0.000 0.984 277 T HN 0.340 nan 8.240 nan 0.000 0.542 278 R N 0.471 120.922 120.500 -0.082 0.000 2.139 278 R HA -0.177 4.166 4.340 0.006 0.000 0.243 278 R C 2.306 178.546 176.300 -0.100 0.000 1.145 278 R CA 2.045 58.096 56.100 -0.083 0.000 0.976 278 R CB -0.291 29.987 30.300 -0.037 0.000 0.866 278 R HN 0.955 nan 8.270 nan 0.000 0.449 279 E N 0.225 120.379 120.200 -0.076 0.000 2.028 279 E HA -0.240 4.113 4.350 0.006 0.000 0.191 279 E C 1.959 178.507 176.600 -0.087 0.000 0.988 279 E CA 1.365 57.727 56.400 -0.063 0.000 0.799 279 E CB 0.005 29.686 29.700 -0.032 0.000 0.755 279 E HN 0.476 nan 8.360 nan 0.000 0.447 280 Q N 0.240 119.977 119.800 -0.105 0.000 2.096 280 Q HA -0.177 4.166 4.340 0.006 0.000 0.204 280 Q C 2.354 178.230 176.000 -0.207 0.000 0.982 280 Q CA 1.738 57.470 55.803 -0.118 0.000 0.850 280 Q CB -0.196 28.457 28.738 -0.142 0.000 0.901 280 Q HN 0.435 nan 8.270 nan 0.000 0.422 281 I N 0.143 120.520 120.570 -0.321 0.000 2.567 281 I HA -0.258 3.915 4.170 0.006 0.000 0.257 281 I C 2.492 178.415 176.117 -0.323 0.000 1.184 281 I CA 0.965 61.991 61.300 -0.457 0.000 1.451 281 I CB -0.228 37.445 38.000 -0.545 0.000 1.089 281 I HN 0.143 nan 8.210 nan 0.000 0.441 282 R N 1.044 121.427 120.500 -0.194 0.000 2.161 282 R HA -0.053 4.290 4.340 0.006 0.000 0.213 282 R C 1.950 178.197 176.300 -0.089 0.000 1.055 282 R CA 0.731 56.757 56.100 -0.124 0.000 0.996 282 R CB 0.158 30.409 30.300 -0.081 0.000 0.901 282 R HN 0.366 nan 8.270 nan 0.000 0.456 283 E N 0.044 120.198 120.200 -0.077 0.000 2.216 283 E HA -0.111 4.243 4.350 0.006 0.000 0.192 283 E C 1.688 178.269 176.600 -0.031 0.000 0.988 283 E CA 0.852 57.230 56.400 -0.036 0.000 0.834 283 E CB 0.081 29.775 29.700 -0.011 0.000 0.772 283 E HN 0.394 nan 8.360 nan 0.000 0.479 284 M N 0.403 119.963 119.600 -0.067 0.000 2.630 284 M HA -0.037 4.446 4.480 0.006 0.000 0.254 284 M C 0.876 177.145 176.300 -0.052 0.000 1.092 284 M CA 0.487 55.759 55.300 -0.046 0.000 1.087 284 M CB -0.189 32.374 32.600 -0.062 0.000 1.453 284 M HN 0.111 nan 8.290 nan 0.000 0.509 285 N N -0.975 117.681 118.700 -0.074 0.000 3.988 285 N HA -0.143 4.600 4.740 0.006 0.000 0.234 285 N C -2.236 173.242 175.510 -0.054 0.000 0.264 285 N CA 1.384 54.406 53.050 -0.047 0.000 2.979 285 N CB -2.120 36.367 38.487 -0.001 0.000 1.416 285 N HN 0.034 nan 8.380 nan 0.000 0.300 286 P HA -0.089 nan 4.420 nan 0.000 0.255 286 P C -0.797 176.588 177.300 0.141 0.000 1.104 286 P CA 1.115 64.256 63.100 0.067 0.000 0.764 286 P CB -0.267 31.361 31.700 -0.120 0.000 0.682 287 N N 2.078 120.888 118.700 0.182 0.000 2.780 287 N HA -0.092 4.651 4.740 0.006 0.000 0.250 287 N C -0.055 175.520 175.510 0.108 0.000 1.409 287 N CA 0.417 53.524 53.050 0.095 0.000 0.965 287 N CB -0.710 37.802 38.487 0.042 0.000 1.314 287 N HN 0.472 nan 8.380 nan 0.000 0.526 288 Y N -0.486 119.743 120.300 -0.120 0.000 2.627 288 Y HA 0.105 4.658 4.550 0.005 0.000 0.339 288 Y C 1.582 177.431 175.900 -0.085 0.000 1.137 288 Y CA -0.416 57.634 58.100 -0.083 0.000 1.361 288 Y CB -0.724 37.648 38.460 -0.145 0.000 1.180 288 Y HN 0.151 nan 8.280 nan 0.000 0.512 289 T N -0.855 113.718 114.554 0.031 0.000 2.869 289 T HA -0.248 4.105 4.350 0.006 0.000 0.270 289 T C 1.048 175.790 174.700 0.069 0.000 1.082 289 T CA 1.137 63.239 62.100 0.003 0.000 1.123 289 T CB -0.118 68.741 68.868 -0.014 0.000 0.856 289 T HN 0.433 nan 8.240 nan 0.000 0.499 290 E N 0.930 121.176 120.200 0.078 0.000 1.979 290 E HA 0.148 4.501 4.350 0.006 0.000 0.285 290 E C -0.961 175.750 176.600 0.184 0.000 1.188 290 E CA -0.509 55.940 56.400 0.082 0.000 1.214 290 E CB -0.434 29.273 29.700 0.012 0.000 1.210 290 E HN 0.185 nan 8.360 nan 0.000 0.477 291 F N 2.009 121.989 119.950 0.049 0.000 2.424 291 F HA 0.399 4.930 4.527 0.007 0.000 0.356 291 F C -0.134 175.758 175.800 0.153 0.000 1.110 291 F CA -1.135 56.941 58.000 0.127 0.000 1.161 291 F CB 1.115 40.155 39.000 0.067 0.000 1.115 291 F HN 0.266 nan 8.300 nan 0.000 0.507 292 A N 7.444 130.103 122.820 -0.268 0.000 2.801 292 A HA 0.628 4.951 4.320 0.006 0.000 0.344 292 A C -1.429 175.860 177.584 -0.493 0.000 1.322 292 A CA -0.216 51.653 52.037 -0.280 0.000 0.913 292 A CB -0.726 18.160 19.000 -0.188 0.000 1.140 292 A HN 0.621 nan 8.150 nan 0.000 0.487 293 F N 0.656 120.274 119.950 -0.554 0.000 2.619 293 F HA 0.524 5.054 4.527 0.006 0.000 0.308 293 F C -2.187 173.523 175.800 -0.150 0.000 1.097 293 F CA -1.608 56.157 58.000 -0.392 0.000 0.953 293 F CB 1.758 40.420 39.000 -0.562 0.000 1.287 293 F HN 0.332 nan 8.300 nan 0.000 0.446 294 P HA -0.015 nan 4.420 nan 0.000 0.269 294 P C -1.033 176.341 177.300 0.123 0.000 1.211 294 P CA -0.236 62.907 63.100 0.072 0.000 0.781 294 P CB 0.434 32.171 31.700 0.061 0.000 0.877 295 Q N 1.734 121.585 119.800 0.085 0.000 3.006 295 Q HA 0.229 4.572 4.340 0.006 0.000 0.260 295 Q C -0.770 175.280 176.000 0.084 0.000 1.356 295 Q CA -0.175 55.682 55.803 0.091 0.000 1.070 295 Q CB -0.611 28.166 28.738 0.065 0.000 1.507 295 Q HN 0.419 nan 8.270 nan 0.000 0.568 296 I N 2.967 123.600 120.570 0.105 0.000 2.312 296 I HA 0.204 4.378 4.170 0.006 0.000 0.291 296 I C 0.064 176.239 176.117 0.097 0.000 1.031 296 I CA -0.375 60.980 61.300 0.091 0.000 1.293 296 I CB 0.978 39.038 38.000 0.100 0.000 1.403 296 I HN 0.201 nan 8.210 nan 0.000 0.484 297 K N 4.505 124.953 120.400 0.080 0.000 2.098 297 K HA 0.607 4.930 4.320 0.006 0.000 0.257 297 K C 0.019 176.671 176.600 0.088 0.000 0.999 297 K CA -0.676 55.659 56.287 0.081 0.000 0.924 297 K CB 1.050 33.589 32.500 0.065 0.000 1.028 297 K HN 0.682 nan 8.250 nan 0.000 0.466 298 A N 2.761 125.622 122.820 0.069 0.000 2.450 298 A HA 0.060 4.383 4.320 0.006 0.000 0.255 298 A C -0.290 177.313 177.584 0.032 0.000 1.096 298 A CA -0.407 51.643 52.037 0.021 0.000 0.778 298 A CB -0.134 18.836 19.000 -0.050 0.000 1.031 298 A HN 0.829 nan 8.150 nan 0.000 0.494 299 H N 2.046 121.058 119.070 -0.097 0.000 2.818 299 H HA 0.416 4.975 4.556 0.006 0.000 0.269 299 H C -2.724 172.528 175.328 -0.126 0.000 1.277 299 H CA -2.559 53.439 56.048 -0.083 0.000 1.290 299 H CB -0.855 28.861 29.762 -0.076 0.000 1.479 299 H HN 0.356 nan 8.280 nan 0.000 0.507 300 P HA -0.252 nan 4.420 nan 0.000 0.271 300 P C 0.296 177.508 177.300 -0.148 0.000 1.141 300 P CA 0.822 63.867 63.100 -0.092 0.000 0.750 300 P CB 0.470 32.190 31.700 0.033 0.000 0.733 301 W N 1.464 122.714 121.300 -0.082 0.000 2.342 301 W HA -0.174 4.489 4.660 0.005 0.000 0.297 301 W C 2.333 178.862 176.519 0.017 0.000 1.213 301 W CA 1.797 59.107 57.345 -0.057 0.000 1.251 301 W CB -1.254 28.232 29.460 0.043 0.000 1.136 301 W HN 0.327 nan 8.180 nan 0.000 0.526 302 T N -0.250 114.462 114.554 0.263 0.000 2.977 302 T HA -0.200 4.154 4.350 0.006 0.000 0.271 302 T C 1.501 176.277 174.700 0.127 0.000 1.105 302 T CA 1.384 63.602 62.100 0.198 0.000 1.116 302 T CB -0.215 68.733 68.868 0.133 0.000 0.878 302 T HN -0.054 nan 8.240 nan 0.000 0.509 303 K N 0.709 121.143 120.400 0.057 0.000 2.393 303 K HA 0.195 4.518 4.320 0.006 0.000 0.193 303 K C 1.610 178.187 176.600 -0.039 0.000 1.026 303 K CA 0.212 56.517 56.287 0.030 0.000 1.064 303 K CB 0.064 32.600 32.500 0.061 0.000 0.833 303 K HN 0.145 nan 8.250 nan 0.000 0.521 304 V N 0.266 120.084 119.914 -0.160 0.000 2.500 304 V HA 0.148 4.271 4.120 0.006 0.000 0.243 304 V C 0.565 176.398 176.094 -0.434 0.000 1.039 304 V CA 0.752 62.811 62.300 -0.401 0.000 1.053 304 V CB -0.301 31.081 31.823 -0.737 0.000 0.695 304 V HN -0.011 nan 8.190 nan 0.000 0.463 305 F N -0.106 119.864 119.950 0.034 0.000 2.411 305 F HA 0.545 5.075 4.527 0.005 0.000 0.324 305 F C 1.015 176.822 175.800 0.013 0.000 1.086 305 F CA -1.232 56.778 58.000 0.016 0.000 1.028 305 F CB 0.308 39.312 39.000 0.008 0.000 1.284 305 F HN -0.165 nan 8.300 nan 0.000 0.501 306 R N 1.196 121.827 120.500 0.217 0.000 2.784 306 R HA 0.064 4.408 4.340 0.006 0.000 0.266 306 R C -1.734 174.630 176.300 0.107 0.000 1.044 306 R CA -1.023 55.149 56.100 0.119 0.000 1.151 306 R CB -0.359 29.996 30.300 0.092 0.000 1.037 306 R HN 0.328 nan 8.270 nan 0.000 0.478 307 P HA -0.157 nan 4.420 nan 0.000 0.216 307 P C 0.766 178.095 177.300 0.047 0.000 1.150 307 P CA 1.181 64.316 63.100 0.058 0.000 0.843 307 P CB 0.229 31.955 31.700 0.043 0.000 0.787 308 R N -1.175 119.350 120.500 0.041 0.000 2.280 308 R HA 0.071 4.415 4.340 0.006 0.000 0.207 308 R C 0.426 176.735 176.300 0.015 0.000 1.043 308 R CA 0.593 56.709 56.100 0.027 0.000 1.006 308 R CB -1.564 28.751 30.300 0.025 0.000 0.885 308 R HN 0.223 nan 8.270 nan 0.000 0.467 309 T N 4.021 118.585 114.554 0.018 0.000 2.822 309 T HA 0.048 4.402 4.350 0.006 0.000 0.288 309 T C -2.313 172.356 174.700 -0.052 0.000 0.991 309 T CA -0.593 61.485 62.100 -0.036 0.000 1.176 309 T CB 0.670 69.510 68.868 -0.047 0.000 0.951 309 T HN 0.009 nan 8.240 nan 0.000 0.526 310 P HA 0.129 nan 4.420 nan 0.000 0.267 310 P C -1.838 175.416 177.300 -0.078 0.000 1.209 310 P CA -1.287 61.794 63.100 -0.032 0.000 0.763 310 P CB 0.335 32.059 31.700 0.039 0.000 0.816 311 P HA -0.230 nan 4.420 nan 0.000 0.216 311 P C 1.084 178.339 177.300 -0.075 0.000 1.154 311 P CA 1.551 64.625 63.100 -0.044 0.000 0.865 311 P CB 0.080 31.776 31.700 -0.008 0.000 0.789 312 E N -0.554 119.633 120.200 -0.021 0.000 2.110 312 E HA -0.137 4.216 4.350 0.006 0.000 0.193 312 E C 2.126 178.582 176.600 -0.239 0.000 0.988 312 E CA 1.459 57.879 56.400 0.034 0.000 0.804 312 E CB -1.129 28.689 29.700 0.198 0.000 0.745 312 E HN 0.165 nan 8.360 nan 0.000 0.458 313 A N 0.726 123.269 122.820 -0.461 0.000 1.902 313 A HA -0.178 4.145 4.320 0.006 0.000 0.217 313 A C 2.244 179.315 177.584 -0.855 0.000 1.181 313 A CA 1.346 52.711 52.037 -1.121 0.000 0.623 313 A CB -0.666 17.771 19.000 -0.938 0.000 0.818 313 A HN 0.212 nan 8.150 nan 0.000 0.443 314 I N -0.375 119.840 120.570 -0.592 0.000 2.315 314 I HA -0.239 3.934 4.170 0.006 0.000 0.248 314 I C 2.936 178.771 176.117 -0.469 0.000 1.117 314 I CA 0.884 61.893 61.300 -0.486 0.000 1.404 314 I CB -0.365 37.539 38.000 -0.161 0.000 1.071 314 I HN 0.363 nan 8.210 nan 0.000 0.419 315 A N 0.964 123.581 122.820 -0.339 0.000 1.902 315 A HA -0.189 4.134 4.320 0.006 0.000 0.217 315 A C 2.391 179.754 177.584 -0.369 0.000 1.181 315 A CA 1.317 53.208 52.037 -0.243 0.000 0.623 315 A CB -0.829 18.153 19.000 -0.031 0.000 0.818 315 A HN 0.405 nan 8.150 nan 0.000 0.443 316 L N -0.479 120.385 121.223 -0.598 0.000 2.042 316 L HA -0.256 4.087 4.340 0.006 0.000 0.210 316 L C 2.640 179.167 176.870 -0.572 0.000 1.076 316 L CA 1.889 56.267 54.840 -0.770 0.000 0.749 316 L CB -0.462 40.996 42.059 -1.002 0.000 0.893 316 L HN 0.554 nan 8.230 nan 0.000 0.432 317 C N -0.502 118.396 119.300 -0.669 0.000 2.432 317 C HA -0.167 4.296 4.460 0.006 0.000 0.277 317 C C 3.213 177.700 174.990 -0.839 0.000 1.249 317 C CA 1.198 59.781 59.018 -0.725 0.000 1.725 317 C CB -1.010 26.197 27.740 -0.889 0.000 2.028 317 C HN 0.759 nan 8.230 nan 0.000 0.477 318 S N 0.839 115.924 115.700 -1.023 0.000 2.400 318 S HA -0.156 4.317 4.470 0.006 0.000 0.232 318 S C 1.734 176.167 174.600 -0.277 0.000 1.025 318 S CA 1.188 58.939 58.200 -0.749 0.000 0.993 318 S CB -0.364 62.471 63.200 -0.608 0.000 0.808 318 S HN 0.526 nan 8.310 nan 0.000 0.478 319 R N 0.017 120.365 120.500 -0.254 0.000 2.276 319 R HA 0.391 4.735 4.340 0.006 0.000 0.196 319 R C 1.444 177.689 176.300 -0.092 0.000 0.961 319 R CA 0.138 56.169 56.100 -0.114 0.000 1.024 319 R CB -0.851 29.405 30.300 -0.074 0.000 0.940 319 R HN 0.378 nan 8.270 nan 0.000 0.480 320 L N -0.326 120.801 121.223 -0.160 0.000 2.269 320 L HA 0.192 4.535 4.340 0.006 0.000 0.200 320 L C 0.888 177.714 176.870 -0.074 0.000 1.069 320 L CA 1.053 55.836 54.840 -0.095 0.000 0.804 320 L CB -0.265 41.720 42.059 -0.122 0.000 0.987 320 L HN -0.043 nan 8.230 nan 0.000 0.468 321 L N 1.479 122.587 121.223 -0.192 0.000 2.422 321 L HA 0.199 4.543 4.340 0.006 0.000 0.256 321 L C -0.255 176.679 176.870 0.106 0.000 1.202 321 L CA -0.097 54.581 54.840 -0.269 0.000 1.119 321 L CB -0.321 41.551 42.059 -0.312 0.000 1.383 321 L HN 0.123 nan 8.230 nan 0.000 0.411 322 E N 0.408 120.778 120.200 0.282 0.000 2.212 322 E HA 0.161 4.515 4.350 0.006 0.000 0.268 322 E C 0.058 176.845 176.600 0.312 0.000 0.902 322 E CA -0.644 55.903 56.400 0.246 0.000 0.779 322 E CB 1.876 31.687 29.700 0.185 0.000 1.172 322 E HN 0.265 nan 8.360 nan 0.000 0.409 323 Y N 1.202 121.652 120.300 0.249 0.000 2.097 323 Y HA -0.152 4.401 4.550 0.005 0.000 0.282 323 Y C 1.415 177.352 175.900 0.062 0.000 1.152 323 Y CA 0.978 59.142 58.100 0.106 0.000 1.136 323 Y CB 0.162 38.648 38.460 0.043 0.000 0.975 323 Y HN 0.260 nan 8.280 nan 0.000 0.498 324 T N 3.879 118.579 114.554 0.245 0.000 2.751 324 T HA -0.002 4.352 4.350 0.006 0.000 0.290 324 T C -1.518 173.262 174.700 0.133 0.000 0.919 324 T CA -1.073 61.113 62.100 0.143 0.000 1.136 324 T CB 0.734 69.669 68.868 0.111 0.000 0.875 324 T HN 0.211 nan 8.240 nan 0.000 0.532 325 P HA -0.157 nan 4.420 nan 0.000 0.218 325 P C 1.581 178.941 177.300 0.101 0.000 1.148 325 P CA 1.249 64.416 63.100 0.112 0.000 0.822 325 P CB -0.200 31.550 31.700 0.084 0.000 0.784 326 T N -3.469 111.131 114.554 0.077 0.000 3.085 326 T HA 0.222 4.576 4.350 0.006 0.000 0.263 326 T C 1.856 176.596 174.700 0.067 0.000 1.127 326 T CA 0.749 62.887 62.100 0.063 0.000 1.103 326 T CB -0.647 68.248 68.868 0.045 0.000 0.921 326 T HN 0.037 nan 8.240 nan 0.000 0.510 327 A N 1.206 124.075 122.820 0.082 0.000 2.132 327 A HA 0.307 4.631 4.320 0.006 0.000 0.213 327 A C 1.361 178.993 177.584 0.080 0.000 1.154 327 A CA -0.385 51.699 52.037 0.078 0.000 0.753 327 A CB -0.203 18.851 19.000 0.091 0.000 0.826 327 A HN 0.482 nan 8.150 nan 0.000 0.469 328 R N -0.370 120.191 120.500 0.101 0.000 2.643 328 R HA 0.327 4.670 4.340 0.006 0.000 0.270 328 R C -0.604 175.734 176.300 0.063 0.000 1.061 328 R CA -0.694 55.463 56.100 0.095 0.000 1.107 328 R CB 0.281 30.670 30.300 0.149 0.000 0.999 328 R HN 0.202 nan 8.270 nan 0.000 0.460 329 L N 1.273 122.512 121.223 0.026 0.000 2.492 329 L HA 0.001 4.344 4.340 0.006 0.000 0.280 329 L C 0.918 177.794 176.870 0.011 0.000 1.240 329 L CA 0.845 55.684 54.840 -0.003 0.000 0.831 329 L CB 0.356 42.377 42.059 -0.063 0.000 1.100 329 L HN 0.775 nan 8.230 nan 0.000 0.505 330 T N -0.425 114.135 114.554 0.010 0.000 2.922 330 T HA 0.365 4.719 4.350 0.006 0.000 0.285 330 T C -1.758 172.941 174.700 -0.002 0.000 1.005 330 T CA -1.640 60.491 62.100 0.051 0.000 1.061 330 T CB 1.201 70.106 68.868 0.061 0.000 1.007 330 T HN 0.525 nan 8.240 nan 0.000 0.502 331 P HA -0.141 nan 4.420 nan 0.000 0.216 331 P C 1.593 178.874 177.300 -0.031 0.000 1.150 331 P CA 0.596 63.717 63.100 0.034 0.000 0.843 331 P CB 0.058 31.831 31.700 0.122 0.000 0.787 332 L N 0.370 121.604 121.223 0.018 0.000 2.056 332 L HA -0.094 4.249 4.340 0.006 0.000 0.207 332 L C 2.389 179.249 176.870 -0.017 0.000 1.078 332 L CA 1.820 56.670 54.840 0.015 0.000 0.749 332 L CB -1.254 40.821 42.059 0.028 0.000 0.901 332 L HN -0.104 nan 8.230 nan 0.000 0.433 333 E N -0.867 119.318 120.200 -0.024 0.000 2.204 333 E HA -0.180 4.174 4.350 0.006 0.000 0.194 333 E C 2.137 178.735 176.600 -0.002 0.000 0.989 333 E CA 0.917 57.310 56.400 -0.011 0.000 0.824 333 E CB -0.209 29.487 29.700 -0.007 0.000 0.756 333 E HN 0.611 nan 8.360 nan 0.000 0.477 334 A N 0.644 123.383 122.820 -0.134 0.000 1.897 334 A HA -0.150 4.173 4.320 0.006 0.000 0.215 334 A C 2.345 180.025 177.584 0.161 0.000 1.181 334 A CA 0.845 52.759 52.037 -0.204 0.000 0.620 334 A CB -0.707 17.650 19.000 -1.071 0.000 0.821 334 A HN 0.353 nan 8.150 nan 0.000 0.443 335 C N -0.781 118.549 119.300 0.050 0.000 2.411 335 C HA 0.048 4.511 4.460 0.006 0.000 0.279 335 C C 2.891 178.127 174.990 0.410 0.000 1.288 335 C CA 0.898 59.999 59.018 0.138 0.000 1.764 335 C CB -1.264 26.443 27.740 -0.055 0.000 1.974 335 C HN 0.665 nan 8.230 nan 0.000 0.498 336 A N -1.375 121.604 122.820 0.266 0.000 2.275 336 A HA 0.077 4.401 4.320 0.006 0.000 0.212 336 A C 0.795 178.517 177.584 0.230 0.000 1.201 336 A CA 0.069 52.237 52.037 0.219 0.000 0.843 336 A CB -0.688 18.359 19.000 0.079 0.000 0.873 336 A HN 0.759 nan 8.150 nan 0.000 0.492 337 H N 1.089 120.312 119.070 0.255 0.000 2.815 337 H HA 0.079 4.638 4.556 0.005 0.000 0.350 337 H C 1.604 177.016 175.328 0.140 0.000 1.080 337 H CA 0.874 57.016 56.048 0.157 0.000 1.433 337 H CB 1.163 30.995 29.762 0.117 0.000 1.432 337 H HN 0.370 nan 8.280 nan 0.000 0.592 338 S N 4.289 119.845 115.700 -0.240 0.000 2.440 338 S HA -0.227 4.247 4.470 0.006 0.000 0.240 338 S C 1.971 176.647 174.600 0.127 0.000 1.014 338 S CA 1.056 59.231 58.200 -0.041 0.000 0.980 338 S CB -0.584 62.533 63.200 -0.139 0.000 0.775 338 S HN 0.647 nan 8.310 nan 0.000 0.499 339 F N 1.987 122.036 119.950 0.165 0.000 2.250 339 F HA 0.108 4.638 4.527 0.005 0.000 0.301 339 F C 0.962 176.581 175.800 -0.302 0.000 1.077 339 F CA 0.384 58.275 58.000 -0.181 0.000 1.348 339 F CB -0.433 38.271 39.000 -0.494 0.000 1.040 339 F HN 0.200 nan 8.300 nan 0.000 0.509 340 F N 0.001 119.952 119.950 0.002 0.000 2.660 340 F HA 0.144 4.675 4.527 0.006 0.000 0.302 340 F C 1.684 177.427 175.800 -0.094 0.000 1.103 340 F CA -0.348 57.574 58.000 -0.131 0.000 1.340 340 F CB -0.793 38.270 39.000 0.105 0.000 1.048 340 F HN -0.142 nan 8.300 nan 0.000 0.551 341 D N 0.639 121.072 120.400 0.055 0.000 2.182 341 D HA -0.217 4.426 4.640 0.006 0.000 0.201 341 D C 2.143 178.443 176.300 0.000 0.000 0.986 341 D CA 1.117 55.138 54.000 0.036 0.000 0.847 341 D CB -0.134 40.669 40.800 0.006 0.000 0.942 341 D HN 0.404 nan 8.370 nan 0.000 0.467 342 E N 0.175 120.340 120.200 -0.058 0.000 2.153 342 E HA -0.129 4.225 4.350 0.006 0.000 0.194 342 E C 2.107 178.682 176.600 -0.042 0.000 0.988 342 E CA 0.431 56.790 56.400 -0.070 0.000 0.811 342 E CB -0.010 29.614 29.700 -0.127 0.000 0.746 342 E HN 0.278 nan 8.360 nan 0.000 0.466 343 L N -0.078 121.120 121.223 -0.041 0.000 2.201 343 L HA -0.092 4.252 4.340 0.006 0.000 0.212 343 L C 2.353 179.319 176.870 0.160 0.000 1.105 343 L CA 0.808 55.624 54.840 -0.039 0.000 0.775 343 L CB -0.220 41.711 42.059 -0.214 0.000 0.913 343 L HN 0.011 nan 8.230 nan 0.000 0.440 344 R N -0.479 120.123 120.500 0.170 0.000 2.310 344 R HA 0.015 4.358 4.340 0.006 0.000 0.202 344 R C 0.318 176.721 176.300 0.171 0.000 0.933 344 R CA -0.139 56.081 56.100 0.199 0.000 1.054 344 R CB -0.038 30.299 30.300 0.062 0.000 0.985 344 R HN 0.192 nan 8.270 nan 0.000 0.489 345 D N 0.947 121.404 120.400 0.095 0.000 2.348 345 D HA 0.033 4.676 4.640 0.006 0.000 0.253 345 D C -1.744 174.520 176.300 -0.059 0.000 1.161 345 D CA -2.035 51.971 54.000 0.010 0.000 0.876 345 D CB 1.703 42.487 40.800 -0.027 0.000 1.160 345 D HN -0.128 nan 8.370 nan 0.000 0.459 346 P HA -0.108 nan 4.420 nan 0.000 0.216 346 P C 0.431 177.573 177.300 -0.264 0.000 1.150 346 P CA 0.998 63.738 63.100 -0.600 0.000 0.843 346 P CB 0.270 31.629 31.700 -0.567 0.000 0.787 347 N N -0.892 117.714 118.700 -0.156 0.000 2.313 347 N HA 0.040 4.783 4.740 0.006 0.000 0.207 347 N C 0.067 175.533 175.510 -0.072 0.000 1.141 347 N CA -0.030 52.961 53.050 -0.099 0.000 0.830 347 N CB 0.080 38.518 38.487 -0.082 0.000 1.008 347 N HN 0.066 nan 8.380 nan 0.000 0.481 348 V N 1.351 121.228 119.914 -0.061 0.000 2.740 348 V HA 0.093 4.216 4.120 0.006 0.000 0.303 348 V C -0.180 175.881 176.094 -0.055 0.000 1.054 348 V CA 0.411 62.677 62.300 -0.056 0.000 1.106 348 V CB 0.635 32.436 31.823 -0.036 0.000 0.957 348 V HN 0.060 nan 8.190 nan 0.000 0.486 349 K N 5.177 125.533 120.400 -0.074 0.000 2.536 349 K HA 0.506 4.829 4.320 0.006 0.000 0.269 349 K C -1.127 175.414 176.600 -0.099 0.000 0.965 349 K CA -0.658 55.588 56.287 -0.068 0.000 0.860 349 K CB 2.035 34.504 32.500 -0.053 0.000 1.423 349 K HN 0.612 nan 8.250 nan 0.000 0.438 350 L N 2.062 123.236 121.223 -0.082 0.000 2.453 350 L HA 0.208 4.551 4.340 0.006 0.000 0.261 350 L C -1.233 175.587 176.870 -0.084 0.000 1.179 350 L CA -1.690 53.087 54.840 -0.105 0.000 0.813 350 L CB 0.234 42.275 42.059 -0.029 0.000 1.110 350 L HN 0.339 nan 8.230 nan 0.000 0.466 351 P HA -0.158 nan 4.420 nan 0.000 0.216 351 P C 0.717 178.031 177.300 0.022 0.000 1.150 351 P CA 1.121 64.201 63.100 -0.033 0.000 0.843 351 P CB -0.034 31.680 31.700 0.023 0.000 0.787 352 N N -0.998 117.733 118.700 0.051 0.000 2.501 352 N HA 0.015 4.759 4.740 0.006 0.000 0.195 352 N C 1.275 176.798 175.510 0.022 0.000 1.213 352 N CA 0.990 54.068 53.050 0.046 0.000 0.864 352 N CB -1.033 37.493 38.487 0.064 0.000 0.999 352 N HN 0.222 nan 8.380 nan 0.000 0.454 353 G N -0.055 108.748 108.800 0.005 0.000 2.253 353 G HA2 -0.336 3.627 3.960 0.006 0.000 0.251 353 G HA3 -0.336 3.627 3.960 0.006 0.000 0.251 353 G C 0.301 175.198 174.900 -0.005 0.000 0.998 353 G CA 0.230 45.328 45.100 -0.004 0.000 0.621 353 G HN 0.513 nan 8.290 nan 0.000 0.524 354 R N 0.791 121.292 120.500 0.002 0.000 2.738 354 R HA 0.394 4.738 4.340 0.006 0.000 0.275 354 R C -0.253 176.041 176.300 -0.010 0.000 1.121 354 R CA -0.261 55.840 56.100 0.001 0.000 1.207 354 R CB 0.307 30.613 30.300 0.011 0.000 1.141 354 R HN 0.244 nan 8.270 nan 0.000 0.571 355 D N 0.857 121.252 120.400 -0.009 0.000 2.329 355 D HA 0.060 4.703 4.640 0.006 0.000 0.246 355 D C 0.044 176.330 176.300 -0.023 0.000 1.111 355 D CA 0.095 54.087 54.000 -0.014 0.000 0.941 355 D CB 1.324 42.121 40.800 -0.005 0.000 1.169 355 D HN 0.472 nan 8.370 nan 0.000 0.441 356 T N -0.743 113.789 114.554 -0.037 0.000 2.860 356 T HA 0.360 4.713 4.350 0.006 0.000 0.299 356 T C -2.247 172.411 174.700 -0.071 0.000 1.045 356 T CA -1.274 60.788 62.100 -0.062 0.000 1.071 356 T CB 0.765 69.575 68.868 -0.097 0.000 0.985 356 T HN 0.060 nan 8.240 nan 0.000 0.537 357 P HA 0.361 nan 4.420 nan 0.000 0.274 357 P C -0.619 176.587 177.300 -0.157 0.000 1.260 357 P CA -0.584 62.461 63.100 -0.092 0.000 0.793 357 P CB 0.037 31.693 31.700 -0.074 0.000 1.048 358 A N 1.241 123.968 122.820 -0.154 0.000 2.515 358 A HA 0.138 4.461 4.320 0.006 0.000 0.263 358 A C 0.654 178.048 177.584 -0.317 0.000 1.096 358 A CA 0.298 52.214 52.037 -0.201 0.000 0.769 358 A CB -1.118 17.792 19.000 -0.151 0.000 1.040 358 A HN 0.545 nan 8.150 nan 0.000 0.505 359 L N 1.763 122.639 121.223 -0.578 0.000 2.858 359 L HA 0.245 4.589 4.340 0.006 0.000 0.251 359 L C 0.192 176.700 176.870 -0.602 0.000 1.149 359 L CA 0.366 54.819 54.840 -0.646 0.000 0.955 359 L CB 0.092 41.586 42.059 -0.942 0.000 1.289 359 L HN 0.829 nan 8.230 nan 0.000 0.542 360 F N -0.617 119.356 119.950 0.038 0.000 2.729 360 F HA 0.165 4.695 4.527 0.005 0.000 0.315 360 F C 0.978 176.870 175.800 0.153 0.000 1.102 360 F CA -0.777 57.344 58.000 0.201 0.000 1.204 360 F CB 0.218 39.302 39.000 0.141 0.000 1.052 360 F HN 0.103 nan 8.300 nan 0.000 0.551 361 N N 1.295 120.015 118.700 0.033 0.000 3.243 361 N HA 0.009 4.752 4.740 0.006 0.000 0.310 361 N C -0.625 174.871 175.510 -0.023 0.000 1.313 361 N CA -0.137 52.929 53.050 0.026 0.000 1.204 361 N CB -1.056 37.396 38.487 -0.058 0.000 1.483 361 N HN 0.034 nan 8.380 nan 0.000 0.553 362 F N 0.762 120.765 119.950 0.089 0.000 2.496 362 F HA 0.182 4.711 4.527 0.003 0.000 0.344 362 F C 1.797 177.644 175.800 0.079 0.000 1.155 362 F CA -0.143 57.913 58.000 0.094 0.000 1.302 362 F CB 0.611 39.675 39.000 0.108 0.000 1.159 362 F HN 0.147 nan 8.300 nan 0.000 0.595 363 T N -2.303 112.420 114.554 0.282 0.000 2.948 363 T HA 0.270 4.623 4.350 0.006 0.000 0.285 363 T C 0.913 175.728 174.700 0.191 0.000 1.019 363 T CA -0.634 61.584 62.100 0.197 0.000 1.013 363 T CB 1.378 70.353 68.868 0.178 0.000 1.117 363 T HN 0.521 nan 8.240 nan 0.000 0.533 364 T N 0.558 115.188 114.554 0.127 0.000 2.746 364 T HA -0.148 4.205 4.350 0.006 0.000 0.267 364 T C 1.960 176.708 174.700 0.080 0.000 1.039 364 T CA 1.844 63.995 62.100 0.086 0.000 1.142 364 T CB -0.459 68.440 68.868 0.051 0.000 0.866 364 T HN 0.734 nan 8.240 nan 0.000 0.444 365 Q N 1.405 121.259 119.800 0.090 0.000 2.096 365 Q HA -0.144 4.199 4.340 0.006 0.000 0.204 365 Q C 2.019 178.081 176.000 0.103 0.000 0.982 365 Q CA 1.804 57.631 55.803 0.040 0.000 0.850 365 Q CB -0.269 28.504 28.738 0.058 0.000 0.901 365 Q HN 0.616 nan 8.270 nan 0.000 0.422 366 E N -0.636 119.712 120.200 0.246 0.000 2.150 366 E HA -0.100 4.253 4.350 0.006 0.000 0.193 366 E C 1.729 178.464 176.600 0.223 0.000 0.985 366 E CA 1.029 57.614 56.400 0.308 0.000 0.814 366 E CB 0.005 29.979 29.700 0.456 0.000 0.752 366 E HN 0.388 nan 8.360 nan 0.000 0.466 367 L N 0.825 122.147 121.223 0.165 0.000 2.529 367 L HA -0.016 4.327 4.340 0.006 0.000 0.223 367 L C 2.402 179.292 176.870 0.032 0.000 1.113 367 L CA 0.270 55.151 54.840 0.068 0.000 0.861 367 L CB -0.210 41.866 42.059 0.028 0.000 1.012 367 L HN 0.106 nan 8.230 nan 0.000 0.461 368 S N 0.075 115.794 115.700 0.031 0.000 2.400 368 S HA -0.297 4.177 4.470 0.006 0.000 0.234 368 S C 2.112 176.711 174.600 -0.001 0.000 1.049 368 S CA 1.767 59.967 58.200 0.000 0.000 1.039 368 S CB -0.889 62.292 63.200 -0.031 0.000 0.856 368 S HN 0.593 nan 8.310 nan 0.000 0.465 369 S N 1.323 117.031 115.700 0.013 0.000 2.507 369 S HA 0.015 4.488 4.470 0.006 0.000 0.235 369 S C 0.657 175.262 174.600 0.007 0.000 0.988 369 S CA 0.636 58.845 58.200 0.016 0.000 0.944 369 S CB -0.711 62.512 63.200 0.039 0.000 0.762 369 S HN 0.830 nan 8.310 nan 0.000 0.526 370 N N 0.086 118.785 118.700 -0.001 0.000 3.409 370 N HA 0.159 4.903 4.740 0.006 0.000 0.169 370 N C -2.933 172.561 175.510 -0.027 0.000 1.443 370 N CA -0.656 52.387 53.050 -0.012 0.000 0.933 370 N CB 0.537 39.017 38.487 -0.011 0.000 1.669 370 N HN -0.106 nan 8.380 nan 0.000 0.640 371 P HA -0.132 nan 4.420 nan 0.000 0.217 371 P C -1.618 175.656 177.300 -0.043 0.000 1.158 371 P CA 1.415 64.498 63.100 -0.030 0.000 0.887 371 P CB -0.413 31.277 31.700 -0.017 0.000 0.792 372 P HA -0.136 nan 4.420 nan 0.000 0.220 372 P C 1.255 178.522 177.300 -0.054 0.000 1.144 372 P CA 1.091 64.168 63.100 -0.039 0.000 0.800 372 P CB -0.558 31.125 31.700 -0.029 0.000 0.772 373 L N -1.630 119.552 121.223 -0.068 0.000 2.362 373 L HA -0.090 4.253 4.340 0.006 0.000 0.219 373 L C 2.279 179.068 176.870 -0.135 0.000 1.134 373 L CA 0.772 55.559 54.840 -0.089 0.000 0.807 373 L CB -0.844 41.159 42.059 -0.093 0.000 0.927 373 L HN -0.008 nan 8.230 nan 0.000 0.447 374 A N -0.263 122.471 122.820 -0.143 0.000 2.024 374 A HA -0.226 4.097 4.320 0.006 0.000 0.220 374 A C 2.306 179.818 177.584 -0.121 0.000 1.164 374 A CA 2.230 54.166 52.037 -0.167 0.000 0.643 374 A CB -0.758 18.178 19.000 -0.106 0.000 0.806 374 A HN 0.359 nan 8.150 nan 0.000 0.451 375 T N 0.020 114.521 114.554 -0.088 0.000 2.778 375 T HA -0.133 4.220 4.350 0.006 0.000 0.269 375 T C 1.634 176.288 174.700 -0.077 0.000 1.050 375 T CA 1.796 63.853 62.100 -0.071 0.000 1.137 375 T CB -0.336 68.499 68.868 -0.054 0.000 0.860 375 T HN 0.544 nan 8.240 nan 0.000 0.468 376 I N -0.402 120.122 120.570 -0.078 0.000 3.039 376 I HA 0.106 4.280 4.170 0.006 0.000 0.270 376 I C 2.013 178.098 176.117 -0.053 0.000 1.150 376 I CA 0.343 61.609 61.300 -0.056 0.000 1.448 376 I CB -0.213 37.772 38.000 -0.026 0.000 1.197 376 I HN 0.107 nan 8.210 nan 0.000 0.450 377 L N 1.374 122.542 121.223 -0.092 0.000 2.129 377 L HA -0.117 4.227 4.340 0.006 0.000 0.212 377 L C 0.894 177.790 176.870 0.044 0.000 1.087 377 L CA 1.364 56.163 54.840 -0.070 0.000 0.757 377 L CB -0.346 41.365 42.059 -0.579 0.000 0.896 377 L HN 0.198 nan 8.230 nan 0.000 0.434 378 I N 0.536 121.052 120.570 -0.090 0.000 2.337 378 I HA 0.247 4.420 4.170 0.006 0.000 0.285 378 I C -2.157 173.773 176.117 -0.312 0.000 1.041 378 I CA -1.980 59.233 61.300 -0.146 0.000 1.199 378 I CB 0.958 38.935 38.000 -0.038 0.000 1.370 378 I HN -0.196 nan 8.210 nan 0.000 0.470 379 P HA 0.118 nan 4.420 nan 0.000 0.270 379 P C -1.976 175.082 177.300 -0.404 0.000 1.223 379 P CA -0.955 61.837 63.100 -0.513 0.000 0.785 379 P CB 0.084 31.317 31.700 -0.779 0.000 0.923 380 P HA -0.209 nan 4.420 nan 0.000 0.217 380 P C 1.204 178.450 177.300 -0.089 0.000 1.148 380 P CA 1.533 64.570 63.100 -0.104 0.000 0.828 380 P CB -0.380 31.305 31.700 -0.025 0.000 0.783 381 H N -1.680 117.327 119.070 -0.105 0.000 2.497 381 H HA 0.341 4.900 4.556 0.006 0.000 0.282 381 H C 0.818 176.120 175.328 -0.043 0.000 1.003 381 H CA 0.223 56.233 56.048 -0.063 0.000 1.307 381 H CB -0.812 28.921 29.762 -0.049 0.000 1.437 381 H HN -0.084 nan 8.280 nan 0.000 0.544 382 A N 1.526 123.925 122.820 -0.702 0.000 2.536 382 A HA 0.322 4.646 4.320 0.006 0.000 0.234 382 A C 0.731 178.272 177.584 -0.071 0.000 1.076 382 A CA 0.518 52.358 52.037 -0.328 0.000 0.769 382 A CB 0.359 19.083 19.000 -0.460 0.000 1.020 382 A HN 0.630 nan 8.150 nan 0.000 0.508 383 R N -0.438 120.092 120.500 0.050 0.000 3.591 383 R HA 0.727 5.071 4.340 0.006 0.000 0.246 383 R C -0.493 175.854 176.300 0.078 0.000 1.222 383 R CA -0.128 56.004 56.100 0.052 0.000 0.940 383 R CB 0.238 30.565 30.300 0.046 0.000 1.529 383 R HN 1.005 nan 8.270 nan 0.000 0.441 384 I N 0.000 120.602 120.570 0.053 0.000 2.984 384 I HA 0.000 4.173 4.170 0.006 0.000 0.288 384 I CA 0.000 61.323 61.300 0.038 0.000 1.566 384 I CB 0.000 38.015 38.000 0.025 0.000 1.214 384 I HN 0.000 nan 8.210 nan 0.000 0.494