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 2odr_1_B DATA FIRST_RESID 31 DATA SEQUENCE INESYPRIKP VFGKTHPVND TIENLRQAYL RMGFEEYINP VIVDERDIYK DATA SEQUENCE QFGPEAMAVL DRCFYLAGLP RXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX FKDLTAVSSK DATA SEQUENCE LTLRSHMTSG WFLTVSDLMN KKPLPFKLFS IDRCFRREQK EDKSHLMTYH DATA SEQUENCE SASCAIAGEG VDINDGKAIA EGLLSQFGFT NFKFIPDEKK SKYYTPETQT DATA SEQUENCE EVYAYHPKLK EWLEVATFGV YSPVALSKYG IDVPVMNLGL GVERLAMISG DATA SEQUENCE NFADVREMVY PQFYEHKLND RNVASMVKLD KVPVMDEIYD LTKELIESCV DATA SEQUENCE KNXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXSILNEIYV DATA SEQUENCE YDGNVIGIPE XXXXXXXXFK DFLEKGKSEG VATGIRYIDA LCFKITSKLE DATA SEQUENCE EAXXXXXXXX XXXXXXXXXX XDINLKIDDI ALKQIMSKNK VIXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XX?????X?? ?????????? ?????????? ??XXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XX???????? ?????XXXXX XXXXXXXXXX XXXXXXXXXX XX?XXXXXXX DATA SEQUENCE XX?????XXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX ???????XXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXX?????? ??XXXXXXXX DATA SEQUENCE XX???????? ???XXXXXX? ??????XXXX XXXX?????? ????? 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 31 I HA 0.000 nan 4.170 nan 0.000 0.288 31 I C 0.000 176.093 176.117 -0.040 0.000 1.063 31 I CA 0.000 61.321 61.300 0.035 0.000 1.566 31 I CB 0.000 37.923 38.000 -0.128 0.000 1.214 32 N N 1.407 120.066 118.700 -0.068 0.000 2.550 32 N HA 0.003 4.742 4.740 -0.001 0.000 0.186 32 N C 0.500 175.983 175.510 -0.045 0.000 1.110 32 N CA 0.993 54.001 53.050 -0.070 0.000 0.912 32 N CB 0.010 38.452 38.487 -0.075 0.000 0.968 32 N HN 0.507 nan 8.380 nan 0.000 0.448 33 E N -1.089 119.095 120.200 -0.026 0.000 2.624 33 E HA 0.245 4.594 4.350 -0.001 0.000 0.210 33 E C -0.355 176.254 176.600 0.015 0.000 0.997 33 E CA -0.159 56.234 56.400 -0.012 0.000 0.999 33 E CB 0.615 30.307 29.700 -0.013 0.000 1.040 33 E HN -0.019 nan 8.360 nan 0.000 0.469 34 S N 0.484 116.198 115.700 0.024 0.000 2.614 34 S HA 0.042 4.512 4.470 -0.001 0.000 0.265 34 S C 0.537 175.178 174.600 0.069 0.000 1.303 34 S CA -0.600 57.638 58.200 0.063 0.000 1.000 34 S CB 0.442 63.684 63.200 0.070 0.000 0.935 34 S HN 0.305 nan 8.310 nan 0.000 0.551 35 Y N 4.047 124.351 120.300 0.006 0.000 1.857 35 Y HA -0.223 4.327 4.550 -0.001 0.000 0.218 35 Y C -1.177 174.723 175.900 0.001 0.000 1.057 35 Y CA 2.046 60.149 58.100 0.005 0.000 1.006 35 Y CB -1.938 36.526 38.460 0.006 0.000 0.886 35 Y HN 0.507 nan 8.280 nan 0.000 0.527 36 P HA -0.243 nan 4.420 nan 0.000 0.220 36 P C 1.361 178.375 177.300 -0.477 0.000 1.155 36 P CA 3.071 65.695 63.100 -0.795 0.000 0.880 36 P CB -0.183 31.323 31.700 -0.322 0.000 0.790 37 R N -1.112 119.231 120.500 -0.262 0.000 2.152 37 R HA -0.002 4.338 4.340 -0.001 0.000 0.232 37 R C 0.901 177.121 176.300 -0.134 0.000 1.117 37 R CA 0.294 56.299 56.100 -0.158 0.000 0.981 37 R CB -0.780 29.461 30.300 -0.099 0.000 0.870 37 R HN 0.240 nan 8.270 nan 0.000 0.451 38 I N 2.859 123.344 120.570 -0.141 0.000 2.741 38 I HA -0.109 4.061 4.170 -0.001 0.000 0.288 38 I C 0.079 176.158 176.117 -0.065 0.000 1.192 38 I CA 0.484 61.748 61.300 -0.060 0.000 1.426 38 I CB 0.435 38.457 38.000 0.037 0.000 1.367 38 I HN 0.088 nan 8.210 nan 0.000 0.563 39 K N 7.290 127.675 120.400 -0.024 0.000 2.263 39 K HA 0.590 4.909 4.320 -0.001 0.000 0.272 39 K C -2.589 174.028 176.600 0.028 0.000 1.033 39 K CA -1.670 54.612 56.287 -0.008 0.000 0.884 39 K CB 0.477 32.961 32.500 -0.026 0.000 1.107 39 K HN 0.172 nan 8.250 nan 0.000 0.460 40 P HA 0.037 nan 4.420 nan 0.000 0.270 40 P C -1.006 176.310 177.300 0.027 0.000 1.223 40 P CA -0.680 62.495 63.100 0.126 0.000 0.785 40 P CB 0.661 32.519 31.700 0.262 0.000 0.923 41 V N 2.960 122.903 119.914 0.050 0.000 2.524 41 V HA 0.549 4.669 4.120 -0.001 0.000 0.297 41 V C -0.739 175.383 176.094 0.048 0.000 1.035 41 V CA -0.283 61.972 62.300 -0.075 0.000 0.867 41 V CB 0.617 32.416 31.823 -0.041 0.000 1.004 41 V HN 0.530 nan 8.190 nan 0.000 0.426 42 F N 2.127 122.090 119.950 0.023 0.000 2.626 42 F HA 0.909 5.435 4.527 -0.001 0.000 0.311 42 F C 0.474 176.287 175.800 0.021 0.000 1.088 42 F CA -1.267 56.745 58.000 0.020 0.000 0.949 42 F CB 1.150 40.162 39.000 0.020 0.000 1.322 42 F HN 0.576 nan 8.300 nan 0.000 0.461 43 G N 1.870 110.810 108.800 0.233 0.000 2.380 43 G HA2 0.419 4.378 3.960 -0.001 0.000 0.242 43 G HA3 0.419 4.378 3.960 -0.001 0.000 0.242 43 G C -0.904 174.132 174.900 0.228 0.000 1.298 43 G CA -0.658 44.530 45.100 0.146 0.000 0.878 43 G HN 0.696 nan 8.290 nan 0.000 0.542 44 K N 0.586 121.056 120.400 0.118 0.000 2.295 44 K HA 0.676 4.995 4.320 -0.001 0.000 0.239 44 K C -0.649 176.016 176.600 0.107 0.000 0.991 44 K CA -0.760 55.613 56.287 0.144 0.000 0.845 44 K CB 2.334 34.882 32.500 0.080 0.000 1.197 44 K HN 0.449 nan 8.250 nan 0.000 0.441 45 T N -0.069 114.550 114.554 0.108 0.000 2.900 45 T HA 0.218 4.568 4.350 -0.001 0.000 0.295 45 T C -1.638 173.122 174.700 0.099 0.000 1.044 45 T CA -0.644 61.515 62.100 0.098 0.000 0.995 45 T CB 0.894 69.812 68.868 0.083 0.000 1.072 45 T HN 0.613 nan 8.240 nan 0.000 0.473 46 H N 4.855 123.933 119.070 0.014 0.000 2.502 46 H HA 0.428 4.983 4.556 -0.001 0.000 0.327 46 H C -1.547 173.776 175.328 -0.009 0.000 1.099 46 H CA -1.597 54.444 56.048 -0.012 0.000 1.323 46 H CB 1.687 31.419 29.762 -0.049 0.000 1.450 46 H HN 0.318 nan 8.280 nan 0.000 0.502 47 P HA -0.214 nan 4.420 nan 0.000 0.213 47 P C 1.554 178.824 177.300 -0.049 0.000 1.170 47 P CA 1.145 64.142 63.100 -0.171 0.000 0.898 47 P CB 0.103 31.700 31.700 -0.171 0.000 0.787 48 V N 0.613 120.509 119.914 -0.031 0.000 2.317 48 V HA -0.291 3.829 4.120 -0.001 0.000 0.251 48 V C 2.294 178.400 176.094 0.019 0.000 1.065 48 V CA 2.540 64.865 62.300 0.041 0.000 1.049 48 V CB -1.705 30.146 31.823 0.047 0.000 0.651 48 V HN 0.099 nan 8.190 nan 0.000 0.450 49 N N -0.128 118.632 118.700 0.100 0.000 2.188 49 N HA -0.126 4.614 4.740 -0.001 0.000 0.184 49 N C 1.554 177.096 175.510 0.054 0.000 1.018 49 N CA 1.346 54.417 53.050 0.035 0.000 0.858 49 N CB -0.389 38.133 38.487 0.059 0.000 0.989 49 N HN 0.480 nan 8.380 nan 0.000 0.426 50 D N -0.245 120.196 120.400 0.068 0.000 2.117 50 D HA -0.072 4.568 4.640 -0.001 0.000 0.197 50 D C 1.637 177.997 176.300 0.101 0.000 0.987 50 D CA 1.137 55.180 54.000 0.071 0.000 0.829 50 D CB -0.476 40.359 40.800 0.059 0.000 0.961 50 D HN 0.222 nan 8.370 nan 0.000 0.460 51 T N 1.456 116.079 114.554 0.116 0.000 2.684 51 T HA -0.133 4.217 4.350 -0.001 0.000 0.267 51 T C 2.249 177.057 174.700 0.180 0.000 1.036 51 T CA 0.704 62.913 62.100 0.181 0.000 1.148 51 T CB -0.313 68.640 68.868 0.141 0.000 0.863 51 T HN 0.160 nan 8.240 nan 0.000 0.436 52 I N 0.816 121.450 120.570 0.107 0.000 2.248 52 I HA -0.199 3.970 4.170 -0.001 0.000 0.248 52 I C 2.689 178.905 176.117 0.165 0.000 1.107 52 I CA 1.341 62.712 61.300 0.118 0.000 1.373 52 I CB -0.271 37.748 38.000 0.032 0.000 1.055 52 I HN 0.218 nan 8.210 nan 0.000 0.418 53 E N 1.170 121.452 120.200 0.137 0.000 2.076 53 E HA -0.154 4.195 4.350 -0.001 0.000 0.190 53 E C 1.858 178.548 176.600 0.149 0.000 0.979 53 E CA 1.251 57.731 56.400 0.134 0.000 0.807 53 E CB -0.089 29.666 29.700 0.092 0.000 0.761 53 E HN 0.325 nan 8.360 nan 0.000 0.454 54 N N 0.266 119.061 118.700 0.157 0.000 2.166 54 N HA -0.123 4.616 4.740 -0.001 0.000 0.186 54 N C 1.823 177.516 175.510 0.304 0.000 1.019 54 N CA 0.989 54.123 53.050 0.140 0.000 0.856 54 N CB -0.244 38.291 38.487 0.081 0.000 0.993 54 N HN 0.235 nan 8.380 nan 0.000 0.426 55 L N 1.200 122.671 121.223 0.414 0.000 2.005 55 L HA -0.105 4.234 4.340 -0.001 0.000 0.207 55 L C 2.491 179.543 176.870 0.304 0.000 1.072 55 L CA 1.147 56.210 54.840 0.371 0.000 0.744 55 L CB -0.380 41.864 42.059 0.308 0.000 0.895 55 L HN 0.248 nan 8.230 nan 0.000 0.433 56 R N -0.452 120.251 120.500 0.338 0.000 2.241 56 R HA -0.168 4.171 4.340 -0.001 0.000 0.224 56 R C 1.859 178.231 176.300 0.121 0.000 1.101 56 R CA 0.971 57.286 56.100 0.357 0.000 0.995 56 R CB -0.357 30.247 30.300 0.506 0.000 0.870 56 R HN 0.415 nan 8.270 nan 0.000 0.463 57 Q N 0.837 120.699 119.800 0.103 0.000 2.163 57 Q HA 0.110 4.449 4.340 -0.001 0.000 0.198 57 Q C 2.286 178.272 176.000 -0.022 0.000 0.954 57 Q CA 1.487 57.310 55.803 0.035 0.000 0.851 57 Q CB -0.117 28.636 28.738 0.025 0.000 0.928 57 Q HN 0.475 nan 8.270 nan 0.000 0.459 58 A N 0.051 122.861 122.820 -0.016 0.000 1.883 58 A HA -0.202 4.117 4.320 -0.001 0.000 0.217 58 A C 1.934 179.382 177.584 -0.227 0.000 1.186 58 A CA 1.295 53.285 52.037 -0.079 0.000 0.624 58 A CB -0.974 18.052 19.000 0.044 0.000 0.822 58 A HN 0.365 nan 8.150 nan 0.000 0.444 59 Y N -0.245 119.861 120.300 -0.324 0.000 2.181 59 Y HA -0.142 4.408 4.550 -0.001 0.000 0.288 59 Y C 2.270 177.920 175.900 -0.418 0.000 1.146 59 Y CA 1.366 59.084 58.100 -0.636 0.000 1.164 59 Y CB -0.266 37.415 38.460 -1.298 0.000 0.982 59 Y HN 0.182 nan 8.280 nan 0.000 0.515 60 L N -0.501 120.597 121.223 -0.209 0.000 2.131 60 L HA -0.243 4.097 4.340 -0.001 0.000 0.210 60 L C 2.261 179.157 176.870 0.045 0.000 1.092 60 L CA 1.345 56.168 54.840 -0.028 0.000 0.759 60 L CB -0.324 41.752 42.059 0.029 0.000 0.903 60 L HN 0.172 nan 8.230 nan 0.000 0.435 61 R N -0.778 119.731 120.500 0.014 0.000 2.193 61 R HA 0.011 4.350 4.340 -0.001 0.000 0.213 61 R C 1.838 178.176 176.300 0.063 0.000 1.055 61 R CA 0.709 56.827 56.100 0.029 0.000 0.995 61 R CB -0.012 30.288 30.300 0.000 0.000 0.893 61 R HN 0.332 nan 8.270 nan 0.000 0.459 62 M N -0.470 119.193 119.600 0.105 0.000 2.563 62 M HA 0.178 4.657 4.480 -0.001 0.000 0.231 62 M C 0.673 177.166 176.300 0.322 0.000 1.136 62 M CA 0.455 55.886 55.300 0.219 0.000 1.026 62 M CB 0.917 33.671 32.600 0.258 0.000 1.597 62 M HN 0.362 nan 8.290 nan 0.000 0.495 63 G N 0.706 109.647 108.800 0.235 0.000 2.143 63 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.248 63 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.248 63 G C -0.091 174.923 174.900 0.189 0.000 0.991 63 G CA -0.339 44.859 45.100 0.163 0.000 0.689 63 G HN 0.357 nan 8.290 nan 0.000 0.522 64 F N 0.912 120.924 119.950 0.102 0.000 2.406 64 F HA 0.538 5.065 4.527 -0.001 0.000 0.327 64 F C 1.128 177.132 175.800 0.339 0.000 1.153 64 F CA -0.278 57.847 58.000 0.207 0.000 1.218 64 F CB 0.650 39.776 39.000 0.210 0.000 1.215 64 F HN 0.147 nan 8.300 nan 0.000 0.570 65 E N 0.371 120.932 120.200 0.603 0.000 2.195 65 E HA 0.259 4.608 4.350 -0.001 0.000 0.271 65 E C -1.076 175.815 176.600 0.485 0.000 0.923 65 E CA -0.881 55.810 56.400 0.485 0.000 0.790 65 E CB 2.024 31.922 29.700 0.331 0.000 1.155 65 E HN 0.498 nan 8.360 nan 0.000 0.402 66 E N 2.011 122.286 120.200 0.126 0.000 2.266 66 E HA 0.285 4.635 4.350 -0.001 0.000 0.277 66 E C -1.486 174.863 176.600 -0.418 0.000 1.018 66 E CA -0.336 55.804 56.400 -0.433 0.000 0.840 66 E CB 0.735 30.205 29.700 -0.382 0.000 1.082 66 E HN 0.379 nan 8.360 nan 0.000 0.395 67 Y N 2.029 122.145 120.300 -0.307 0.000 2.534 67 Y HA 0.397 4.947 4.550 -0.001 0.000 0.345 67 Y C -0.436 175.339 175.900 -0.208 0.000 1.031 67 Y CA -0.802 57.204 58.100 -0.156 0.000 1.022 67 Y CB 1.616 40.070 38.460 -0.009 0.000 1.292 67 Y HN 0.400 nan 8.280 nan 0.000 0.459 68 I N 3.947 124.509 120.570 -0.014 0.000 2.330 68 I HA 0.308 4.477 4.170 -0.001 0.000 0.289 68 I C -0.853 175.219 176.117 -0.075 0.000 1.001 68 I CA -0.688 60.570 61.300 -0.070 0.000 1.193 68 I CB 0.760 38.724 38.000 -0.059 0.000 1.345 68 I HN 0.569 nan 8.210 nan 0.000 0.461 69 N N 7.205 125.792 118.700 -0.188 0.000 2.489 69 N HA 0.441 5.180 4.740 -0.001 0.000 0.284 69 N C -2.465 172.957 175.510 -0.147 0.000 1.158 69 N CA -1.663 51.256 53.050 -0.218 0.000 0.965 69 N CB 0.486 38.703 38.487 -0.451 0.000 1.195 69 N HN 0.226 nan 8.380 nan 0.000 0.506 70 P HA -0.043 nan 4.420 nan 0.000 0.263 70 P C 0.600 177.855 177.300 -0.075 0.000 1.175 70 P CA 0.089 63.145 63.100 -0.073 0.000 0.761 70 P CB 0.641 32.308 31.700 -0.055 0.000 0.794 71 V N 3.305 123.188 119.914 -0.052 0.000 3.125 71 V HA 0.074 4.194 4.120 -0.001 0.000 0.249 71 V C 1.099 177.164 176.094 -0.049 0.000 1.113 71 V CA 0.735 63.016 62.300 -0.032 0.000 1.106 71 V CB -0.323 31.498 31.823 -0.003 0.000 0.768 71 V HN 0.440 nan 8.190 nan 0.000 0.468 72 I N 1.494 122.028 120.570 -0.060 0.000 2.291 72 I HA 0.277 4.447 4.170 -0.001 0.000 0.290 72 I C -0.810 175.278 176.117 -0.050 0.000 1.050 72 I CA -0.111 61.147 61.300 -0.070 0.000 1.245 72 I CB 1.280 39.238 38.000 -0.069 0.000 1.405 72 I HN -0.067 nan 8.210 nan 0.000 0.478 73 V N 5.769 125.651 119.914 -0.054 0.000 2.398 73 V HA 0.190 4.309 4.120 -0.001 0.000 0.286 73 V C 0.277 176.350 176.094 -0.035 0.000 1.026 73 V CA -0.688 61.594 62.300 -0.029 0.000 0.868 73 V CB 1.771 33.585 31.823 -0.014 0.000 0.982 73 V HN 0.637 nan 8.190 nan 0.000 0.443 74 D N 3.141 123.542 120.400 0.001 0.000 2.399 74 D HA -0.002 4.637 4.640 -0.001 0.000 0.241 74 D C 1.146 177.466 176.300 0.034 0.000 1.133 74 D CA 0.171 54.182 54.000 0.018 0.000 0.890 74 D CB 1.348 42.173 40.800 0.041 0.000 1.201 74 D HN 0.782 nan 8.370 nan 0.000 0.432 75 E N 3.303 123.538 120.200 0.059 0.000 2.086 75 E HA -0.280 4.069 4.350 -0.001 0.000 0.200 75 E C 1.833 178.549 176.600 0.193 0.000 1.012 75 E CA 1.243 57.712 56.400 0.116 0.000 0.812 75 E CB 0.210 30.059 29.700 0.248 0.000 0.743 75 E HN 0.458 nan 8.360 nan 0.000 0.453 76 R N 0.367 120.977 120.500 0.183 0.000 2.162 76 R HA -0.227 4.112 4.340 -0.001 0.000 0.245 76 R C 2.171 178.561 176.300 0.151 0.000 1.129 76 R CA 2.234 58.432 56.100 0.165 0.000 0.940 76 R CB -0.433 29.916 30.300 0.082 0.000 0.875 76 R HN 0.343 nan 8.270 nan 0.000 0.437 77 D N 0.165 120.633 120.400 0.113 0.000 2.144 77 D HA -0.123 4.516 4.640 -0.001 0.000 0.199 77 D C 1.967 178.332 176.300 0.109 0.000 0.984 77 D CA 1.100 55.178 54.000 0.130 0.000 0.834 77 D CB -0.137 40.763 40.800 0.167 0.000 0.955 77 D HN 0.310 nan 8.370 nan 0.000 0.465 78 I N 0.092 120.723 120.570 0.101 0.000 2.286 78 I HA -0.285 3.884 4.170 -0.001 0.000 0.248 78 I C 2.205 178.383 176.117 0.102 0.000 1.115 78 I CA 0.966 62.347 61.300 0.136 0.000 1.392 78 I CB -0.302 37.701 38.000 0.005 0.000 1.065 78 I HN 0.008 nan 8.210 nan 0.000 0.418 79 Y N 1.392 121.745 120.300 0.089 0.000 2.114 79 Y HA -0.306 4.243 4.550 -0.001 0.000 0.284 79 Y C 2.698 178.596 175.900 -0.004 0.000 1.143 79 Y CA 1.977 60.110 58.100 0.055 0.000 1.135 79 Y CB -0.225 38.251 38.460 0.027 0.000 0.980 79 Y HN 0.141 nan 8.280 nan 0.000 0.499 80 K N 0.220 120.675 120.400 0.092 0.000 2.211 80 K HA -0.177 4.142 4.320 -0.001 0.000 0.203 80 K C 1.645 178.134 176.600 -0.184 0.000 1.050 80 K CA 1.595 57.836 56.287 -0.077 0.000 0.945 80 K CB -0.176 32.196 32.500 -0.213 0.000 0.732 80 K HN 0.376 nan 8.250 nan 0.000 0.451 81 Q N -0.245 119.414 119.800 -0.234 0.000 2.008 81 Q HA 0.007 4.347 4.340 -0.001 0.000 0.196 81 Q C 1.376 176.991 176.000 -0.641 0.000 0.973 81 Q CA 1.526 56.939 55.803 -0.651 0.000 0.826 81 Q CB 0.014 28.204 28.738 -0.913 0.000 0.894 81 Q HN 0.361 nan 8.270 nan 0.000 0.439 82 F N -0.318 119.536 119.950 -0.161 0.000 2.776 82 F HA 0.237 4.763 4.527 -0.001 0.000 0.300 82 F C 1.610 177.407 175.800 -0.005 0.000 1.116 82 F CA 0.297 58.245 58.000 -0.087 0.000 1.375 82 F CB 0.027 38.952 39.000 -0.125 0.000 1.109 82 F HN 0.199 nan 8.300 nan 0.000 0.585 83 G N 1.794 110.671 108.800 0.129 0.000 2.665 83 G HA2 -0.372 3.588 3.960 -0.001 0.000 0.326 83 G HA3 -0.372 3.588 3.960 -0.001 0.000 0.326 83 G C -1.204 173.794 174.900 0.163 0.000 1.231 83 G CA 0.463 45.639 45.100 0.127 0.000 0.992 83 G HN 0.228 nan 8.290 nan 0.000 0.549 84 P HA 0.098 nan 4.420 nan 0.000 0.218 84 P C 1.432 178.800 177.300 0.114 0.000 1.149 84 P CA 1.741 64.912 63.100 0.119 0.000 0.817 84 P CB -0.141 31.615 31.700 0.093 0.000 0.785 85 E N -0.514 119.768 120.200 0.135 0.000 2.482 85 E HA 0.023 4.372 4.350 -0.001 0.000 0.196 85 E C 1.939 178.552 176.600 0.022 0.000 1.047 85 E CA 0.376 56.838 56.400 0.103 0.000 0.869 85 E CB -0.360 29.444 29.700 0.174 0.000 0.836 85 E HN 0.168 nan 8.360 nan 0.000 0.520 86 A N 2.008 124.853 122.820 0.042 0.000 1.948 86 A HA -0.288 4.031 4.320 -0.001 0.000 0.220 86 A C 2.288 179.748 177.584 -0.207 0.000 1.177 86 A CA 1.980 53.926 52.037 -0.151 0.000 0.636 86 A CB -0.696 18.133 19.000 -0.286 0.000 0.815 86 A HN 0.428 nan 8.150 nan 0.000 0.449 87 M N -1.122 118.443 119.600 -0.059 0.000 2.132 87 M HA 0.044 4.523 4.480 -0.001 0.000 0.263 87 M C 2.180 178.449 176.300 -0.053 0.000 1.065 87 M CA 1.967 57.252 55.300 -0.025 0.000 1.122 87 M CB -0.579 32.047 32.600 0.044 0.000 1.365 87 M HN 0.200 nan 8.290 nan 0.000 0.411 88 A N 0.802 123.591 122.820 -0.052 0.000 1.902 88 A HA -0.034 4.285 4.320 -0.001 0.000 0.217 88 A C 2.226 179.742 177.584 -0.113 0.000 1.181 88 A CA 2.016 54.018 52.037 -0.059 0.000 0.623 88 A CB -1.117 17.863 19.000 -0.033 0.000 0.818 88 A HN 0.427 nan 8.150 nan 0.000 0.443 89 V N -0.023 119.773 119.914 -0.195 0.000 2.283 89 V HA -0.212 3.908 4.120 -0.001 0.000 0.243 89 V C 2.515 178.470 176.094 -0.232 0.000 1.039 89 V CA 1.828 63.960 62.300 -0.281 0.000 1.016 89 V CB -0.785 30.693 31.823 -0.574 0.000 0.650 89 V HN 0.556 nan 8.190 nan 0.000 0.449 90 L N 0.350 121.452 121.223 -0.202 0.000 2.191 90 L HA -0.184 4.155 4.340 -0.001 0.000 0.212 90 L C 2.463 179.328 176.870 -0.008 0.000 1.103 90 L CA 1.748 56.522 54.840 -0.109 0.000 0.769 90 L CB -0.686 41.333 42.059 -0.066 0.000 0.908 90 L HN 0.493 nan 8.230 nan 0.000 0.438 91 D N 0.626 121.000 120.400 -0.042 0.000 2.144 91 D HA -0.194 4.445 4.640 -0.001 0.000 0.199 91 D C 1.358 177.613 176.300 -0.075 0.000 0.984 91 D CA 0.942 54.923 54.000 -0.032 0.000 0.834 91 D CB 0.258 41.035 40.800 -0.038 0.000 0.955 91 D HN 0.148 nan 8.370 nan 0.000 0.465 92 R N 0.431 120.855 120.500 -0.128 0.000 3.179 92 R HA 0.209 4.548 4.340 -0.001 0.000 0.317 92 R C -0.563 175.572 176.300 -0.274 0.000 1.331 92 R CA -0.210 55.776 56.100 -0.190 0.000 1.184 92 R CB -0.433 29.768 30.300 -0.165 0.000 1.408 92 R HN 0.147 nan 8.270 nan 0.000 0.598 93 C N -0.471 118.675 119.300 -0.257 0.000 2.630 93 C HA 0.586 5.045 4.460 -0.001 0.000 0.346 93 C C -0.043 174.739 174.990 -0.347 0.000 1.245 93 C CA -0.603 58.232 59.018 -0.305 0.000 1.804 93 C CB 1.372 28.930 27.740 -0.304 0.000 2.279 93 C HN 0.386 nan 8.230 nan 0.000 0.498 94 F N 1.175 121.067 119.950 -0.097 0.000 2.411 94 F HA 0.416 4.943 4.527 -0.001 0.000 0.352 94 F C -0.253 175.467 175.800 -0.133 0.000 1.123 94 F CA -0.425 57.542 58.000 -0.056 0.000 1.044 94 F CB 0.628 39.579 39.000 -0.082 0.000 1.135 94 F HN 0.498 nan 8.300 nan 0.000 0.461 95 Y N 3.730 124.103 120.300 0.121 0.000 2.304 95 Y HA 0.347 4.896 4.550 -0.001 0.000 0.328 95 Y C 0.119 176.034 175.900 0.025 0.000 1.123 95 Y CA -0.560 57.568 58.100 0.046 0.000 1.218 95 Y CB 0.859 39.336 38.460 0.028 0.000 1.207 95 Y HN 0.318 nan 8.280 nan 0.000 0.495 96 L N 4.408 125.693 121.223 0.103 0.000 2.315 96 L HA 0.479 4.819 4.340 -0.001 0.000 0.283 96 L C 0.275 177.177 176.870 0.053 0.000 1.089 96 L CA -0.358 54.498 54.840 0.026 0.000 0.833 96 L CB 0.126 42.166 42.059 -0.031 0.000 1.170 96 L HN 0.707 nan 8.230 nan 0.000 0.442 97 A N 2.927 125.764 122.820 0.029 0.000 2.288 97 A HA 0.963 5.283 4.320 -0.001 0.000 0.328 97 A C -0.006 177.577 177.584 -0.002 0.000 1.123 97 A CA -0.249 51.801 52.037 0.022 0.000 0.861 97 A CB 1.717 20.731 19.000 0.023 0.000 1.272 97 A HN 0.713 nan 8.150 nan 0.000 0.490 98 G N -0.618 108.182 108.800 -0.000 0.000 2.742 98 G HA2 0.527 4.487 3.960 -0.001 0.000 0.296 98 G HA3 0.527 4.487 3.960 -0.001 0.000 0.296 98 G C -1.173 173.726 174.900 -0.002 0.000 1.436 98 G CA -0.754 44.341 45.100 -0.007 0.000 0.928 98 G HN 0.679 nan 8.290 nan 0.000 0.520 99 L N 2.660 123.881 121.223 -0.003 0.000 2.410 99 L HA 0.302 4.642 4.340 -0.001 0.000 0.273 99 L C -1.223 175.649 176.870 0.004 0.000 1.152 99 L CA -1.272 53.571 54.840 0.004 0.000 0.855 99 L CB 0.778 42.840 42.059 0.005 0.000 1.129 99 L HN 0.370 nan 8.230 nan 0.000 0.463 100 P HA 0.370 nan 4.420 nan 0.000 0.274 100 P C -0.905 176.393 177.300 -0.004 0.000 1.246 100 P CA -0.560 62.544 63.100 0.006 0.000 0.795 100 P CB 1.561 33.271 31.700 0.017 0.000 1.006 172 K N 0.758 121.356 120.400 0.331 0.000 1.158 172 K HA -0.232 4.088 4.320 -0.001 0.000 0.761 172 K C -0.385 176.330 176.600 0.192 0.000 1.935 172 K CA 0.908 57.313 56.287 0.197 0.000 1.254 172 K CB -1.097 31.466 32.500 0.105 0.000 2.305 172 K HN 0.243 nan 8.250 nan 0.000 0.429 173 D N -0.012 120.441 120.400 0.089 0.000 2.746 173 D HA -0.171 4.468 4.640 -0.001 0.000 0.241 173 D C -0.741 175.587 176.300 0.047 0.000 1.140 173 D CA 1.251 55.273 54.000 0.037 0.000 0.707 173 D CB -1.152 39.642 40.800 -0.009 0.000 1.034 173 D HN 0.323 nan 8.370 nan 0.000 0.423 174 L N -0.072 121.193 121.223 0.069 0.000 2.331 174 L HA 0.449 4.788 4.340 -0.001 0.000 0.275 174 L C 1.052 177.944 176.870 0.036 0.000 1.022 174 L CA -0.635 54.249 54.840 0.075 0.000 0.812 174 L CB 1.685 43.801 42.059 0.095 0.000 1.257 174 L HN -0.138 nan 8.230 nan 0.000 0.435 175 T N 1.596 116.167 114.554 0.029 0.000 2.856 175 T HA 0.472 4.822 4.350 -0.001 0.000 0.292 175 T C 0.236 174.944 174.700 0.015 0.000 0.980 175 T CA -0.507 61.602 62.100 0.014 0.000 1.091 175 T CB 1.485 70.357 68.868 0.007 0.000 0.936 175 T HN 0.663 nan 8.240 nan 0.000 0.503 176 A N 2.870 125.695 122.820 0.008 0.000 2.371 176 A HA 0.556 4.875 4.320 -0.001 0.000 0.257 176 A C -0.048 177.539 177.584 0.006 0.000 1.089 176 A CA -0.506 51.535 52.037 0.006 0.000 0.794 176 A CB 0.217 19.218 19.000 0.000 0.000 1.029 176 A HN 0.682 nan 8.150 nan 0.000 0.488 177 V N 2.276 122.194 119.914 0.006 0.000 2.459 177 V HA 0.408 4.528 4.120 -0.001 0.000 0.295 177 V C 0.852 176.951 176.094 0.009 0.000 1.029 177 V CA -0.449 61.854 62.300 0.005 0.000 0.874 177 V CB 1.330 33.156 31.823 0.005 0.000 0.985 177 V HN 1.039 nan 8.190 nan 0.000 0.438 178 S N 2.913 118.615 115.700 0.004 0.000 2.596 178 S HA 0.264 4.733 4.470 -0.001 0.000 0.260 178 S C 0.909 175.530 174.600 0.036 0.000 1.336 178 S CA 0.346 58.559 58.200 0.022 0.000 0.993 178 S CB 0.947 64.132 63.200 -0.026 0.000 0.923 178 S HN 1.297 nan 8.310 nan 0.000 0.567 179 S N 0.199 115.952 115.700 0.088 0.000 3.101 179 S HA 0.327 4.797 4.470 -0.001 0.000 0.252 179 S C -0.116 174.565 174.600 0.135 0.000 0.920 179 S CA -0.400 57.852 58.200 0.085 0.000 1.158 179 S CB -0.205 63.030 63.200 0.059 0.000 1.125 179 S HN 0.743 nan 8.310 nan 0.000 0.608 180 K N -0.039 120.500 120.400 0.231 0.000 3.020 180 K HA -0.134 4.185 4.320 -0.001 0.000 0.266 180 K C -0.957 175.768 176.600 0.207 0.000 1.067 180 K CA 0.649 57.115 56.287 0.298 0.000 0.780 180 K CB -1.818 30.782 32.500 0.168 0.000 1.220 180 K HN 0.572 nan 8.250 nan 0.000 0.483 181 L N 0.104 121.422 121.223 0.158 0.000 2.372 181 L HA 0.371 4.711 4.340 -0.001 0.000 0.273 181 L C -0.229 176.580 176.870 -0.102 0.000 0.989 181 L CA -0.047 54.803 54.840 0.016 0.000 0.841 181 L CB 1.934 44.005 42.059 0.020 0.000 1.225 181 L HN 0.033 nan 8.230 nan 0.000 0.414 182 T N 4.445 118.871 114.554 -0.213 0.000 2.928 182 T HA 0.544 4.894 4.350 -0.001 0.000 0.284 182 T C -0.148 174.435 174.700 -0.195 0.000 1.008 182 T CA -0.382 61.511 62.100 -0.345 0.000 1.057 182 T CB 0.929 69.532 68.868 -0.443 0.000 1.018 182 T HN 0.333 nan 8.240 nan 0.000 0.493 183 L N 2.917 124.038 121.223 -0.170 0.000 2.290 183 L HA 0.411 4.750 4.340 -0.001 0.000 0.284 183 L C 0.973 177.810 176.870 -0.055 0.000 1.078 183 L CA -0.624 54.143 54.840 -0.121 0.000 0.815 183 L CB 0.737 42.701 42.059 -0.158 0.000 1.162 183 L HN 0.536 nan 8.230 nan 0.000 0.435 184 R N 1.979 122.466 120.500 -0.023 0.000 2.488 184 R HA -0.074 4.266 4.340 -0.001 0.000 0.317 184 R C 1.033 177.332 176.300 -0.002 0.000 0.941 184 R CA 0.571 56.665 56.100 -0.010 0.000 1.076 184 R CB 0.586 30.887 30.300 0.002 0.000 0.917 184 R HN 0.837 nan 8.270 nan 0.000 0.407 185 S N 3.421 119.057 115.700 -0.106 0.000 2.475 185 S HA 0.046 4.515 4.470 -0.001 0.000 0.224 185 S C 0.290 174.798 174.600 -0.153 0.000 1.042 185 S CA -0.151 57.948 58.200 -0.169 0.000 0.935 185 S CB 0.195 63.181 63.200 -0.357 0.000 0.801 185 S HN 0.701 nan 8.310 nan 0.000 0.509 186 H N 1.182 120.310 119.070 0.096 0.000 2.488 186 H HA 0.399 4.954 4.556 -0.001 0.000 0.322 186 H C 0.818 176.222 175.328 0.126 0.000 1.078 186 H CA -0.694 55.444 56.048 0.150 0.000 1.260 186 H CB 1.266 31.139 29.762 0.185 0.000 1.425 186 H HN 0.174 nan 8.280 nan 0.000 0.471 187 M N 1.775 121.530 119.600 0.258 0.000 2.202 187 M HA -0.167 4.312 4.480 -0.001 0.000 0.262 187 M C 2.268 178.615 176.300 0.079 0.000 1.063 187 M CA 1.332 56.694 55.300 0.104 0.000 1.097 187 M CB -0.902 31.792 32.600 0.158 0.000 1.382 187 M HN 0.646 nan 8.290 nan 0.000 0.413 188 T N 0.148 114.899 114.554 0.327 0.000 2.759 188 T HA -0.131 4.218 4.350 -0.001 0.000 0.269 188 T C 1.918 176.735 174.700 0.195 0.000 1.042 188 T CA 2.446 64.792 62.100 0.411 0.000 1.140 188 T CB -0.267 68.870 68.868 0.448 0.000 0.864 188 T HN 0.553 nan 8.240 nan 0.000 0.455 189 S N 0.015 115.824 115.700 0.182 0.000 2.469 189 S HA 0.099 4.568 4.470 -0.001 0.000 0.238 189 S C 2.270 176.889 174.600 0.032 0.000 0.998 189 S CA 1.119 59.400 58.200 0.134 0.000 0.957 189 S CB -0.974 62.356 63.200 0.217 0.000 0.764 189 S HN 0.664 nan 8.310 nan 0.000 0.514 190 G N -0.160 108.601 108.800 -0.065 0.000 2.494 190 G HA2 0.044 4.003 3.960 -0.001 0.000 0.216 190 G HA3 0.044 4.003 3.960 -0.001 0.000 0.216 190 G C 1.041 175.818 174.900 -0.204 0.000 1.140 190 G CA 0.011 44.998 45.100 -0.188 0.000 0.801 190 G HN 0.621 nan 8.290 nan 0.000 0.536 191 W N 0.262 121.520 121.300 -0.069 0.000 2.379 191 W HA 0.073 4.733 4.660 -0.001 0.000 0.307 191 W C 2.249 178.617 176.519 -0.251 0.000 1.200 191 W CA -0.018 57.243 57.345 -0.139 0.000 1.297 191 W CB -0.379 29.039 29.460 -0.071 0.000 1.140 191 W HN 0.130 nan 8.180 nan 0.000 0.507 192 F N 0.415 120.287 119.950 -0.130 0.000 2.087 192 F HA -0.321 4.206 4.527 -0.001 0.000 0.299 192 F C 2.226 177.695 175.800 -0.551 0.000 1.100 192 F CA 1.475 59.150 58.000 -0.542 0.000 1.226 192 F CB -0.954 37.429 39.000 -1.028 0.000 0.983 192 F HN -0.185 nan 8.300 nan 0.000 0.479 193 L N -1.119 119.987 121.223 -0.195 0.000 2.027 193 L HA -0.201 4.138 4.340 -0.001 0.000 0.206 193 L C 2.382 179.233 176.870 -0.032 0.000 1.074 193 L CA 1.616 56.400 54.840 -0.093 0.000 0.745 193 L CB -1.110 40.925 42.059 -0.042 0.000 0.898 193 L HN 0.092 nan 8.230 nan 0.000 0.433 194 T N -0.560 113.974 114.554 -0.032 0.000 2.701 194 T HA -0.134 4.215 4.350 -0.001 0.000 0.263 194 T C 2.015 176.678 174.700 -0.061 0.000 1.040 194 T CA 1.369 63.444 62.100 -0.042 0.000 1.147 194 T CB -0.218 68.623 68.868 -0.046 0.000 0.865 194 T HN 0.029 nan 8.240 nan 0.000 0.426 195 V N 1.416 121.324 119.914 -0.010 0.000 2.295 195 V HA -0.184 3.935 4.120 -0.001 0.000 0.246 195 V C 2.730 178.853 176.094 0.048 0.000 1.049 195 V CA 1.975 64.270 62.300 -0.008 0.000 1.024 195 V CB -0.982 30.889 31.823 0.078 0.000 0.648 195 V HN 0.511 nan 8.190 nan 0.000 0.447 196 S N -0.485 115.257 115.700 0.070 0.000 2.372 196 S HA -0.326 4.144 4.470 -0.001 0.000 0.227 196 S C 1.942 176.604 174.600 0.103 0.000 1.044 196 S CA 2.208 60.490 58.200 0.136 0.000 1.050 196 S CB -0.557 62.772 63.200 0.214 0.000 0.901 196 S HN 0.683 nan 8.310 nan 0.000 0.447 197 D N 0.031 120.468 120.400 0.061 0.000 2.312 197 D HA 0.026 4.666 4.640 -0.001 0.000 0.211 197 D C 1.777 178.088 176.300 0.018 0.000 0.964 197 D CA 0.487 54.514 54.000 0.045 0.000 0.877 197 D CB 0.058 40.878 40.800 0.033 0.000 0.924 197 D HN 0.418 nan 8.370 nan 0.000 0.515 198 L N 0.178 121.387 121.223 -0.025 0.000 2.270 198 L HA 0.015 4.355 4.340 -0.001 0.000 0.210 198 L C 1.127 178.030 176.870 0.055 0.000 1.104 198 L CA 0.194 54.987 54.840 -0.078 0.000 0.804 198 L CB -0.031 41.803 42.059 -0.374 0.000 0.937 198 L HN -0.037 nan 8.230 nan 0.000 0.450 199 M N 1.326 121.002 119.600 0.125 0.000 2.248 199 M HA -0.032 4.448 4.480 -0.001 0.000 0.345 199 M C 0.525 176.897 176.300 0.120 0.000 1.243 199 M CA 0.659 56.064 55.300 0.175 0.000 1.090 199 M CB 0.101 32.796 32.600 0.158 0.000 1.683 199 M HN 0.288 nan 8.290 nan 0.000 0.450 200 N N 1.377 120.148 118.700 0.119 0.000 2.800 200 N HA -0.200 4.540 4.740 -0.001 0.000 0.250 200 N C 0.199 175.754 175.510 0.075 0.000 1.078 200 N CA 1.408 54.509 53.050 0.084 0.000 0.804 200 N CB -0.845 37.682 38.487 0.066 0.000 1.135 200 N HN 0.657 nan 8.380 nan 0.000 0.565 201 K N 0.318 120.770 120.400 0.087 0.000 2.448 201 K HA 0.187 4.506 4.320 -0.001 0.000 0.220 201 K C 0.578 177.229 176.600 0.085 0.000 1.259 201 K CA -0.047 56.281 56.287 0.069 0.000 0.810 201 K CB 0.566 33.096 32.500 0.049 0.000 1.540 201 K HN 0.001 nan 8.250 nan 0.000 0.434 202 K N 3.429 123.892 120.400 0.105 0.000 2.258 202 K HA 0.179 4.498 4.320 -0.001 0.000 0.284 202 K C -2.501 174.253 176.600 0.257 0.000 1.051 202 K CA -2.096 54.277 56.287 0.143 0.000 0.923 202 K CB 0.869 33.393 32.500 0.040 0.000 1.046 202 K HN -0.063 nan 8.250 nan 0.000 0.474 203 P HA 0.019 nan 4.420 nan 0.000 0.271 203 P C -0.684 176.711 177.300 0.158 0.000 1.216 203 P CA -0.205 62.982 63.100 0.144 0.000 0.771 203 P CB 0.628 32.379 31.700 0.085 0.000 0.864 204 L N 4.934 126.149 121.223 -0.012 0.000 2.466 204 L HA 0.389 4.728 4.340 -0.001 0.000 0.257 204 L C -1.166 175.599 176.870 -0.174 0.000 1.189 204 L CA -1.288 53.383 54.840 -0.282 0.000 0.813 204 L CB -0.857 40.975 42.059 -0.379 0.000 1.118 204 L HN 0.413 nan 8.230 nan 0.000 0.471 205 P HA 0.402 nan 4.420 nan 0.000 0.279 205 P C -1.463 175.625 177.300 -0.354 0.000 1.276 205 P CA -0.340 62.498 63.100 -0.436 0.000 0.801 205 P CB 0.779 32.306 31.700 -0.288 0.000 1.127 206 F N -2.320 117.566 119.950 -0.108 0.000 2.569 206 F HA 0.561 5.087 4.527 -0.001 0.000 0.312 206 F C -0.238 175.440 175.800 -0.203 0.000 1.109 206 F CA -1.338 56.591 58.000 -0.119 0.000 0.919 206 F CB 1.524 40.484 39.000 -0.066 0.000 1.211 206 F HN -0.015 nan 8.300 nan 0.000 0.446 207 K N 4.516 124.870 120.400 -0.075 0.000 2.234 207 K HA 0.695 5.014 4.320 -0.001 0.000 0.277 207 K C -1.165 175.416 176.600 -0.031 0.000 1.038 207 K CA -0.455 55.596 56.287 -0.392 0.000 0.888 207 K CB 1.550 33.353 32.500 -1.162 0.000 1.091 207 K HN 0.657 nan 8.250 nan 0.000 0.467 208 L N 4.551 125.846 121.223 0.120 0.000 2.386 208 L HA 0.629 4.968 4.340 -0.001 0.000 0.271 208 L C -0.553 176.551 176.870 0.389 0.000 0.993 208 L CA -1.213 53.781 54.840 0.256 0.000 0.819 208 L CB 0.970 42.956 42.059 -0.122 0.000 1.294 208 L HN 0.596 nan 8.230 nan 0.000 0.414 209 F N 0.508 120.652 119.950 0.324 0.000 2.620 209 F HA 0.853 5.380 4.527 -0.001 0.000 0.320 209 F C -0.520 175.445 175.800 0.274 0.000 1.069 209 F CA -0.873 57.157 58.000 0.049 0.000 0.953 209 F CB 2.203 40.783 39.000 -0.700 0.000 1.322 209 F HN 0.363 nan 8.300 nan 0.000 0.479 210 S N 2.757 118.484 115.700 0.046 0.000 2.550 210 S HA 0.556 5.025 4.470 -0.001 0.000 0.274 210 S C -1.671 172.969 174.600 0.067 0.000 1.110 210 S CA -0.505 57.634 58.200 -0.102 0.000 1.013 210 S CB 0.373 63.493 63.200 -0.134 0.000 1.152 210 S HN 0.679 nan 8.310 nan 0.000 0.450 211 I N 4.477 125.116 120.570 0.116 0.000 2.331 211 I HA 0.695 4.864 4.170 -0.001 0.000 0.292 211 I C 0.230 176.420 176.117 0.122 0.000 0.998 211 I CA 0.151 61.560 61.300 0.182 0.000 1.267 211 I CB 1.401 39.555 38.000 0.256 0.000 1.386 211 I HN 0.621 nan 8.210 nan 0.000 0.476 212 D N 3.844 124.321 120.400 0.128 0.000 2.692 212 D HA 0.335 4.974 4.640 -0.001 0.000 0.290 212 D C -1.034 175.296 176.300 0.049 0.000 1.281 212 D CA -0.834 53.217 54.000 0.086 0.000 0.804 212 D CB 1.652 42.450 40.800 -0.004 0.000 1.331 212 D HN 0.330 nan 8.370 nan 0.000 0.432 213 R N -0.022 120.443 120.500 -0.059 0.000 2.500 213 R HA 0.747 5.086 4.340 -0.001 0.000 0.275 213 R C -0.930 175.148 176.300 -0.370 0.000 1.051 213 R CA -0.114 55.777 56.100 -0.348 0.000 1.088 213 R CB 0.751 30.842 30.300 -0.349 0.000 1.063 213 R HN 0.440 nan 8.270 nan 0.000 0.511 214 C N 2.199 121.027 119.300 -0.787 0.000 3.239 214 C HA 0.584 5.044 4.460 -0.001 0.000 0.317 214 C C -1.755 172.445 174.990 -1.316 0.000 1.310 214 C CA -0.750 57.837 59.018 -0.719 0.000 1.371 214 C CB 1.473 28.936 27.740 -0.462 0.000 1.714 214 C HN 0.751 nan 8.230 nan 0.000 0.473 215 F N 1.688 121.339 119.950 -0.498 0.000 2.557 215 F HA 0.673 5.200 4.527 -0.001 0.000 0.316 215 F C 0.060 175.835 175.800 -0.041 0.000 1.141 215 F CA -0.502 57.377 58.000 -0.202 0.000 0.922 215 F CB 1.208 40.237 39.000 0.049 0.000 1.194 215 F HN 0.332 nan 8.300 nan 0.000 0.443 216 R N 2.629 123.258 120.500 0.215 0.000 2.538 216 R HA 0.474 4.813 4.340 -0.001 0.000 0.292 216 R C -0.751 175.440 176.300 -0.182 0.000 1.008 216 R CA -1.028 55.078 56.100 0.009 0.000 0.896 216 R CB 1.775 32.167 30.300 0.155 0.000 1.187 216 R HN 0.823 nan 8.270 nan 0.000 0.440 217 R N 2.559 122.660 120.500 -0.664 0.000 2.484 217 R HA 0.010 4.350 4.340 -0.001 0.000 0.293 217 R C -0.842 175.327 176.300 -0.218 0.000 1.023 217 R CA 0.712 56.371 56.100 -0.735 0.000 1.037 217 R CB 0.594 30.431 30.300 -0.772 0.000 0.951 217 R HN 0.462 nan 8.270 nan 0.000 0.418 218 E N 3.899 124.074 120.200 -0.042 0.000 2.241 218 E HA 0.032 4.381 4.350 -0.001 0.000 0.263 218 E C -0.168 176.449 176.600 0.030 0.000 0.882 218 E CA -0.517 55.879 56.400 -0.006 0.000 0.769 218 E CB 1.968 31.698 29.700 0.051 0.000 1.185 218 E HN 0.689 nan 8.360 nan 0.000 0.415 219 Q N 1.218 121.018 119.800 -0.000 0.000 2.248 219 Q HA -0.115 4.224 4.340 -0.001 0.000 0.208 219 Q C 0.000 176.026 176.000 0.042 0.000 0.984 219 Q CA 1.378 57.192 55.803 0.018 0.000 0.875 219 Q CB 0.235 28.976 28.738 0.004 0.000 0.910 219 Q HN 0.180 nan 8.270 nan 0.000 0.433 220 K N 0.037 120.472 120.400 0.057 0.000 2.575 220 K HA 0.175 4.494 4.320 -0.001 0.000 0.255 220 K C -1.596 175.078 176.600 0.122 0.000 0.953 220 K CA -0.194 56.141 56.287 0.080 0.000 0.840 220 K CB 1.830 34.374 32.500 0.073 0.000 1.303 220 K HN -0.043 nan 8.250 nan 0.000 0.438 221 E N 1.981 122.257 120.200 0.126 0.000 2.374 221 E HA 0.085 4.435 4.350 -0.001 0.000 0.260 221 E C -0.356 176.332 176.600 0.147 0.000 1.101 221 E CA 0.069 56.566 56.400 0.162 0.000 0.907 221 E CB 0.840 30.632 29.700 0.152 0.000 1.014 221 E HN 0.586 nan 8.360 nan 0.000 0.427 222 D N -0.195 120.293 120.400 0.147 0.000 3.557 222 D HA -0.032 4.607 4.640 -0.001 0.000 0.331 222 D C 0.478 176.820 176.300 0.070 0.000 1.442 222 D CA -0.621 53.439 54.000 0.099 0.000 0.971 222 D CB -0.277 40.569 40.800 0.077 0.000 1.423 222 D HN 0.377 nan 8.370 nan 0.000 0.604 223 K N -0.204 120.208 120.400 0.020 0.000 2.211 223 K HA -0.031 4.289 4.320 -0.001 0.000 0.203 223 K C 1.010 177.573 176.600 -0.062 0.000 1.050 223 K CA 1.869 58.154 56.287 -0.003 0.000 0.945 223 K CB -0.251 32.244 32.500 -0.007 0.000 0.732 223 K HN 0.307 nan 8.250 nan 0.000 0.451 224 S N -0.395 115.191 115.700 -0.190 0.000 2.730 224 S HA 0.191 4.661 4.470 -0.001 0.000 0.244 224 S C -0.476 173.854 174.600 -0.450 0.000 1.022 224 S CA -0.925 57.075 58.200 -0.334 0.000 1.014 224 S CB -0.050 62.874 63.200 -0.460 0.000 0.963 224 S HN 0.273 nan 8.310 nan 0.000 0.540 225 H N 0.550 119.649 119.070 0.048 0.000 2.877 225 H HA 0.605 5.160 4.556 -0.001 0.000 0.347 225 H C -1.193 174.193 175.328 0.096 0.000 1.042 225 H CA -0.645 55.433 56.048 0.049 0.000 1.276 225 H CB 1.360 31.148 29.762 0.044 0.000 1.681 225 H HN 0.190 nan 8.280 nan 0.000 0.521 226 L N 2.262 123.635 121.223 0.249 0.000 2.371 226 L HA 0.380 4.720 4.340 -0.001 0.000 0.262 226 L C 1.354 178.407 176.870 0.305 0.000 1.006 226 L CA -0.709 54.288 54.840 0.262 0.000 0.818 226 L CB 2.478 44.698 42.059 0.268 0.000 1.354 226 L HN 0.480 nan 8.230 nan 0.000 0.415 227 M N -0.244 119.524 119.600 0.279 0.000 2.236 227 M HA 0.033 4.512 4.480 -0.001 0.000 0.266 227 M C 0.248 176.690 176.300 0.238 0.000 1.070 227 M CA 1.136 56.632 55.300 0.328 0.000 1.137 227 M CB -0.017 32.799 32.600 0.360 0.000 1.378 227 M HN 0.627 nan 8.290 nan 0.000 0.426 228 T N 0.088 114.678 114.554 0.061 0.000 2.952 228 T HA 0.576 4.926 4.350 -0.001 0.000 0.286 228 T C -0.952 173.609 174.700 -0.233 0.000 1.024 228 T CA -0.489 61.352 62.100 -0.432 0.000 1.029 228 T CB 1.471 70.048 68.868 -0.484 0.000 1.094 228 T HN 0.289 nan 8.240 nan 0.000 0.515 229 Y N -1.820 118.214 120.300 -0.443 0.000 2.852 229 Y HA 0.612 5.162 4.550 -0.001 0.000 0.350 229 Y C -1.581 174.030 175.900 -0.482 0.000 1.272 229 Y CA -1.599 56.324 58.100 -0.296 0.000 1.086 229 Y CB 0.560 38.967 38.460 -0.088 0.000 1.408 229 Y HN 0.668 nan 8.280 nan 0.000 0.447 230 H N 0.059 119.240 119.070 0.184 0.000 2.572 230 H HA 0.750 5.306 4.556 -0.001 0.000 0.359 230 H C -1.134 174.317 175.328 0.205 0.000 1.134 230 H CA -0.872 55.242 56.048 0.111 0.000 1.187 230 H CB 2.147 31.946 29.762 0.062 0.000 1.597 230 H HN 0.729 nan 8.280 nan 0.000 0.524 231 S N 1.701 117.573 115.700 0.287 0.000 2.594 231 S HA 0.722 5.192 4.470 -0.001 0.000 0.296 231 S C -0.782 173.961 174.600 0.239 0.000 1.124 231 S CA -0.669 57.686 58.200 0.260 0.000 1.011 231 S CB 0.451 63.815 63.200 0.273 0.000 1.016 231 S HN 0.850 nan 8.310 nan 0.000 0.485 232 A N 3.404 126.372 122.820 0.247 0.000 2.328 232 A HA 0.764 5.083 4.320 -0.001 0.000 0.284 232 A C 0.154 177.937 177.584 0.333 0.000 1.160 232 A CA -0.406 51.813 52.037 0.303 0.000 0.818 232 A CB 0.726 19.924 19.000 0.328 0.000 1.087 232 A HN 0.845 nan 8.150 nan 0.000 0.504 233 S N 0.016 115.917 115.700 0.335 0.000 2.533 233 S HA 0.660 5.130 4.470 -0.001 0.000 0.271 233 S C -0.788 174.044 174.600 0.386 0.000 1.143 233 S CA -0.047 58.406 58.200 0.422 0.000 0.891 233 S CB 0.930 64.457 63.200 0.546 0.000 1.105 233 S HN 1.814 nan 8.310 nan 0.000 0.468 234 C N 1.866 121.327 119.300 0.269 0.000 3.090 234 C HA 1.037 5.497 4.460 -0.001 0.000 0.305 234 C C -0.518 174.247 174.990 -0.375 0.000 1.292 234 C CA -0.607 58.408 59.018 -0.005 0.000 1.482 234 C CB 0.559 28.333 27.740 0.058 0.000 1.897 234 C HN 1.194 nan 8.230 nan 0.000 0.469 235 A N 1.830 124.245 122.820 -0.675 0.000 2.408 235 A HA 0.822 5.142 4.320 -0.001 0.000 0.295 235 A C -1.094 176.300 177.584 -0.318 0.000 1.040 235 A CA -0.402 51.209 52.037 -0.709 0.000 0.707 235 A CB 0.703 18.931 19.000 -1.286 0.000 1.235 235 A HN 0.936 nan 8.150 nan 0.000 0.418 236 I N 2.419 122.862 120.570 -0.211 0.000 2.382 236 I HA 0.549 4.718 4.170 -0.001 0.000 0.286 236 I C 0.380 176.389 176.117 -0.180 0.000 1.002 236 I CA -0.397 60.803 61.300 -0.167 0.000 1.135 236 I CB 1.787 39.691 38.000 -0.160 0.000 1.288 236 I HN 0.722 nan 8.210 nan 0.000 0.448 237 A N 4.969 127.672 122.820 -0.196 0.000 2.318 237 A HA 0.968 5.287 4.320 -0.001 0.000 0.324 237 A C -0.014 177.314 177.584 -0.427 0.000 1.170 237 A CA -0.411 51.467 52.037 -0.266 0.000 0.810 237 A CB 1.387 20.278 19.000 -0.181 0.000 1.198 237 A HN 0.899 nan 8.150 nan 0.000 0.484 238 G N 0.600 109.229 108.800 -0.285 0.000 2.368 238 G HA2 0.450 4.410 3.960 -0.001 0.000 0.293 238 G HA3 0.450 4.410 3.960 -0.001 0.000 0.293 238 G C -1.293 173.509 174.900 -0.164 0.000 1.467 238 G CA -0.820 44.121 45.100 -0.264 0.000 0.804 238 G HN 0.765 nan 8.290 nan 0.000 0.535 239 E N -0.246 119.871 120.200 -0.138 0.000 2.465 239 E HA 0.419 4.769 4.350 -0.001 0.000 0.260 239 E C 1.338 177.884 176.600 -0.091 0.000 0.980 239 E CA 1.918 58.261 56.400 -0.095 0.000 0.927 239 E CB 0.412 30.065 29.700 -0.080 0.000 0.934 239 E HN 2.030 nan 8.360 nan 0.000 0.459 240 G N 2.783 111.539 108.800 -0.073 0.000 2.179 240 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.257 240 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.257 240 G C 0.082 174.931 174.900 -0.084 0.000 1.010 240 G CA 0.210 45.268 45.100 -0.069 0.000 0.736 240 G HN 0.461 nan 8.290 nan 0.000 0.513 241 V N 1.670 121.526 119.914 -0.096 0.000 2.614 241 V HA 0.595 4.714 4.120 -0.001 0.000 0.291 241 V C 0.448 176.481 176.094 -0.101 0.000 1.049 241 V CA 0.417 62.648 62.300 -0.114 0.000 1.038 241 V CB 1.418 33.160 31.823 -0.134 0.000 0.980 241 V HN 0.698 nan 8.190 nan 0.000 0.481 242 D N 3.050 123.379 120.400 -0.117 0.000 2.946 242 D HA 0.235 4.874 4.640 -0.001 0.000 0.337 242 D C 0.916 177.134 176.300 -0.137 0.000 1.332 242 D CA -0.765 53.173 54.000 -0.103 0.000 0.935 242 D CB 0.835 41.587 40.800 -0.080 0.000 1.440 242 D HN 0.216 nan 8.370 nan 0.000 0.540 243 I N 0.291 120.801 120.570 -0.100 0.000 2.248 243 I HA -0.288 3.882 4.170 -0.001 0.000 0.248 243 I C 1.715 177.679 176.117 -0.254 0.000 1.107 243 I CA 1.212 62.458 61.300 -0.091 0.000 1.373 243 I CB -0.478 37.519 38.000 -0.005 0.000 1.055 243 I HN 0.326 nan 8.210 nan 0.000 0.418 244 N N 0.842 119.413 118.700 -0.215 0.000 2.149 244 N HA -0.207 4.532 4.740 -0.001 0.000 0.188 244 N C 1.332 176.653 175.510 -0.315 0.000 1.019 244 N CA 1.508 54.407 53.050 -0.251 0.000 0.857 244 N CB -0.431 37.958 38.487 -0.163 0.000 0.997 244 N HN 0.457 nan 8.380 nan 0.000 0.426 245 D N 0.539 120.767 120.400 -0.286 0.000 2.144 245 D HA -0.084 4.555 4.640 -0.001 0.000 0.199 245 D C 1.978 178.023 176.300 -0.425 0.000 0.984 245 D CA 0.977 54.810 54.000 -0.279 0.000 0.834 245 D CB -0.344 40.328 40.800 -0.212 0.000 0.955 245 D HN 0.325 nan 8.370 nan 0.000 0.465 246 G N 1.322 109.699 108.800 -0.704 0.000 2.421 246 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.216 246 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.216 246 G C 1.687 175.757 174.900 -1.382 0.000 1.171 246 G CA 0.616 44.882 45.100 -1.389 0.000 0.775 246 G HN 0.262 nan 8.290 nan 0.000 0.543 247 K N 0.554 120.263 120.400 -1.152 0.000 2.097 247 K HA 0.138 4.458 4.320 -0.001 0.000 0.205 247 K C 2.912 179.279 176.600 -0.387 0.000 1.050 247 K CA 0.875 56.626 56.287 -0.894 0.000 0.938 247 K CB -0.159 31.701 32.500 -1.067 0.000 0.718 247 K HN 0.267 nan 8.250 nan 0.000 0.442 248 A N 1.346 123.964 122.820 -0.336 0.000 1.898 248 A HA -0.107 4.213 4.320 -0.001 0.000 0.216 248 A C 2.105 179.595 177.584 -0.157 0.000 1.181 248 A CA 1.184 53.105 52.037 -0.194 0.000 0.620 248 A CB -0.476 18.432 19.000 -0.154 0.000 0.819 248 A HN 0.146 nan 8.150 nan 0.000 0.442 249 I N -0.366 120.105 120.570 -0.165 0.000 2.233 249 I HA -0.205 3.965 4.170 -0.001 0.000 0.243 249 I C 2.981 179.014 176.117 -0.141 0.000 1.093 249 I CA 0.839 62.076 61.300 -0.105 0.000 1.380 249 I CB -0.406 37.574 38.000 -0.033 0.000 1.067 249 I HN 0.335 nan 8.210 nan 0.000 0.413 250 A N 0.567 123.309 122.820 -0.129 0.000 1.927 250 A HA -0.330 3.989 4.320 -0.001 0.000 0.220 250 A C 2.304 179.785 177.584 -0.172 0.000 1.185 250 A CA 2.456 54.483 52.037 -0.016 0.000 0.639 250 A CB -0.755 18.413 19.000 0.280 0.000 0.820 250 A HN 0.553 nan 8.150 nan 0.000 0.451 251 E N -1.005 118.997 120.200 -0.331 0.000 2.028 251 E HA -0.051 4.298 4.350 -0.001 0.000 0.190 251 E C 2.172 178.609 176.600 -0.271 0.000 0.984 251 E CA 0.908 56.894 56.400 -0.689 0.000 0.800 251 E CB -0.494 28.874 29.700 -0.554 0.000 0.758 251 E HN 0.476 nan 8.360 nan 0.000 0.448 252 G N 1.335 110.043 108.800 -0.154 0.000 2.442 252 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.219 252 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.219 252 G C 1.501 176.372 174.900 -0.049 0.000 1.141 252 G CA 0.931 45.990 45.100 -0.069 0.000 0.763 252 G HN 0.252 nan 8.290 nan 0.000 0.554 253 L N 0.088 121.244 121.223 -0.112 0.000 1.973 253 L HA 0.173 4.512 4.340 -0.001 0.000 0.208 253 L C 2.801 179.743 176.870 0.120 0.000 1.073 253 L CA 1.259 56.025 54.840 -0.123 0.000 0.746 253 L CB -0.362 41.507 42.059 -0.317 0.000 0.891 253 L HN 0.163 nan 8.230 nan 0.000 0.433 254 L N -0.730 120.573 121.223 0.133 0.000 2.275 254 L HA -0.146 4.194 4.340 -0.001 0.000 0.215 254 L C 2.534 179.784 176.870 0.632 0.000 1.119 254 L CA 1.152 56.207 54.840 0.358 0.000 0.790 254 L CB -0.668 41.588 42.059 0.328 0.000 0.919 254 L HN 0.484 nan 8.230 nan 0.000 0.443 255 S N -1.158 114.844 115.700 0.503 0.000 2.428 255 S HA -0.180 4.290 4.470 -0.001 0.000 0.230 255 S C 1.732 176.501 174.600 0.282 0.000 1.014 255 S CA 0.421 58.894 58.200 0.456 0.000 0.957 255 S CB -0.235 63.169 63.200 0.340 0.000 0.784 255 S HN 0.474 nan 8.310 nan 0.000 0.499 256 Q N -0.319 119.639 119.800 0.264 0.000 2.515 256 Q HA 0.157 4.496 4.340 -0.001 0.000 0.212 256 Q C -0.127 175.887 176.000 0.024 0.000 0.970 256 Q CA 0.617 56.492 55.803 0.119 0.000 0.941 256 Q CB -0.188 28.588 28.738 0.063 0.000 0.998 256 Q HN 0.654 nan 8.270 nan 0.000 0.518 257 F N -0.977 119.053 119.950 0.134 0.000 2.772 257 F HA 0.316 4.843 4.527 -0.001 0.000 0.302 257 F C 1.160 176.941 175.800 -0.031 0.000 1.136 257 F CA -0.010 58.056 58.000 0.109 0.000 1.322 257 F CB 0.929 40.078 39.000 0.248 0.000 0.967 257 F HN 0.026 nan 8.300 nan 0.000 0.513 258 G N -0.083 108.737 108.800 0.034 0.000 2.148 258 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.254 258 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.254 258 G C 0.183 174.754 174.900 -0.548 0.000 0.981 258 G CA -0.348 44.614 45.100 -0.229 0.000 0.670 258 G HN 0.245 nan 8.290 nan 0.000 0.528 259 F N 0.482 120.358 119.950 -0.123 0.000 2.443 259 F HA 0.508 5.035 4.527 -0.001 0.000 0.353 259 F C 1.762 177.397 175.800 -0.276 0.000 1.101 259 F CA 0.705 58.543 58.000 -0.270 0.000 1.226 259 F CB 1.424 40.311 39.000 -0.188 0.000 1.140 259 F HN -0.016 nan 8.300 nan 0.000 0.557 260 T N 0.520 114.954 114.554 -0.200 0.000 3.044 260 T HA 0.028 4.378 4.350 -0.001 0.000 0.237 260 T C 0.470 175.056 174.700 -0.190 0.000 1.001 260 T CA 0.275 62.296 62.100 -0.131 0.000 1.160 260 T CB -0.042 68.770 68.868 -0.093 0.000 0.889 260 T HN 0.331 nan 8.240 nan 0.000 0.442 261 N N -0.173 118.281 118.700 -0.411 0.000 2.471 261 N HA 0.598 5.337 4.740 -0.001 0.000 0.288 261 N C -1.808 173.354 175.510 -0.579 0.000 1.220 261 N CA -0.752 52.128 53.050 -0.284 0.000 0.893 261 N CB 1.146 39.502 38.487 -0.218 0.000 1.256 261 N HN 0.043 nan 8.380 nan 0.000 0.534 262 F N -0.112 120.014 119.950 0.294 0.000 2.596 262 F HA 0.437 4.963 4.527 -0.001 0.000 0.311 262 F C 0.056 175.872 175.800 0.026 0.000 1.116 262 F CA -0.765 57.341 58.000 0.177 0.000 0.957 262 F CB 1.867 40.796 39.000 -0.118 0.000 1.250 262 F HN 0.083 nan 8.300 nan 0.000 0.444 263 K N 2.116 122.523 120.400 0.012 0.000 2.318 263 K HA 0.650 4.969 4.320 -0.001 0.000 0.249 263 K C -1.620 174.757 176.600 -0.371 0.000 0.942 263 K CA -0.791 55.355 56.287 -0.234 0.000 0.808 263 K CB 2.359 34.626 32.500 -0.389 0.000 1.189 263 K HN 0.487 nan 8.250 nan 0.000 0.428 264 F N 2.712 122.736 119.950 0.124 0.000 2.550 264 F HA 0.375 4.901 4.527 -0.001 0.000 0.348 264 F C -0.015 175.799 175.800 0.023 0.000 1.219 264 F CA -0.737 57.332 58.000 0.114 0.000 1.203 264 F CB 0.449 39.542 39.000 0.155 0.000 1.436 264 F HN 0.191 nan 8.300 nan 0.000 0.541 265 I N 4.177 124.827 120.570 0.134 0.000 2.496 265 I HA 0.171 4.341 4.170 -0.001 0.000 0.285 265 I C -2.125 174.013 176.117 0.034 0.000 1.080 265 I CA -1.831 59.492 61.300 0.038 0.000 1.404 265 I CB 0.670 38.655 38.000 -0.026 0.000 1.403 265 I HN 0.157 nan 8.210 nan 0.000 0.539 266 P HA 0.025 nan 4.420 nan 0.000 0.271 266 P C -0.822 176.469 177.300 -0.016 0.000 1.216 266 P CA -0.258 62.825 63.100 -0.028 0.000 0.771 266 P CB 0.463 32.150 31.700 -0.022 0.000 0.864 267 D N 2.409 122.790 120.400 -0.031 0.000 2.343 267 D HA -0.012 4.627 4.640 -0.001 0.000 0.255 267 D C 0.983 177.290 176.300 0.011 0.000 1.187 267 D CA 0.116 54.116 54.000 0.001 0.000 0.875 267 D CB 0.533 41.330 40.800 -0.005 0.000 1.136 267 D HN 0.334 nan 8.370 nan 0.000 0.469 268 E N 2.675 122.888 120.200 0.022 0.000 2.265 268 E HA -0.178 4.171 4.350 -0.001 0.000 0.196 268 E C 1.423 178.042 176.600 0.031 0.000 0.996 268 E CA 0.728 57.142 56.400 0.023 0.000 0.832 268 E CB 0.344 30.058 29.700 0.023 0.000 0.756 268 E HN 0.495 nan 8.360 nan 0.000 0.491 269 K N 0.930 121.355 120.400 0.042 0.000 2.009 269 K HA -0.137 4.182 4.320 -0.001 0.000 0.210 269 K C 0.444 177.076 176.600 0.054 0.000 1.049 269 K CA 0.969 57.288 56.287 0.054 0.000 0.929 269 K CB -0.093 32.451 32.500 0.073 0.000 0.714 269 K HN -0.060 nan 8.250 nan 0.000 0.440 270 K N 1.213 121.643 120.400 0.051 0.000 3.393 270 K HA -0.110 4.210 4.320 -0.001 0.000 0.272 270 K C -1.048 175.591 176.600 0.064 0.000 1.004 270 K CA -0.036 56.281 56.287 0.051 0.000 0.764 270 K CB -1.671 30.852 32.500 0.039 0.000 1.373 270 K HN 0.139 nan 8.250 nan 0.000 0.458 271 S N 1.132 116.874 115.700 0.070 0.000 2.537 271 S HA 0.006 4.475 4.470 -0.001 0.000 0.286 271 S C 1.181 175.774 174.600 -0.012 0.000 1.299 271 S CA -0.197 58.031 58.200 0.047 0.000 1.067 271 S CB 0.833 64.029 63.200 -0.007 0.000 0.864 271 S HN 0.243 nan 8.310 nan 0.000 0.494 272 K N 1.583 122.035 120.400 0.086 0.000 2.458 272 K HA 0.006 4.326 4.320 -0.001 0.000 0.194 272 K C 0.627 177.296 176.600 0.115 0.000 1.024 272 K CA 0.313 56.656 56.287 0.093 0.000 1.108 272 K CB -0.063 32.502 32.500 0.109 0.000 0.846 272 K HN 0.875 nan 8.250 nan 0.000 0.518 273 Y N -2.220 118.092 120.300 0.019 0.000 2.466 273 Y HA 0.222 4.772 4.550 -0.001 0.000 0.272 273 Y C -0.210 175.743 175.900 0.088 0.000 1.169 273 Y CA -0.846 57.229 58.100 -0.042 0.000 1.285 273 Y CB -0.243 38.057 38.460 -0.267 0.000 1.078 273 Y HN -0.135 nan 8.280 nan 0.000 0.523 274 Y N 0.861 121.032 120.300 -0.215 0.000 2.393 274 Y HA 0.336 4.885 4.550 -0.001 0.000 0.341 274 Y C 0.627 176.516 175.900 -0.017 0.000 0.988 274 Y CA -1.705 56.330 58.100 -0.108 0.000 1.078 274 Y CB 1.578 39.892 38.460 -0.244 0.000 1.203 274 Y HN -0.132 nan 8.280 nan 0.000 0.453 275 T N 5.953 120.632 114.554 0.208 0.000 2.923 275 T HA -0.087 4.262 4.350 -0.001 0.000 0.304 275 T C -1.611 173.131 174.700 0.071 0.000 1.044 275 T CA -0.665 61.503 62.100 0.114 0.000 1.141 275 T CB 0.384 69.301 68.868 0.083 0.000 1.023 275 T HN 0.506 nan 8.240 nan 0.000 0.533 276 P HA -0.189 nan 4.420 nan 0.000 0.210 276 P C 1.182 178.490 177.300 0.014 0.000 1.151 276 P CA 1.395 64.516 63.100 0.036 0.000 0.949 276 P CB 0.107 31.826 31.700 0.031 0.000 0.786 277 E N -1.496 118.707 120.200 0.005 0.000 2.511 277 E HA 0.001 4.351 4.350 -0.001 0.000 0.196 277 E C 1.041 177.624 176.600 -0.030 0.000 1.066 277 E CA 0.293 56.688 56.400 -0.009 0.000 0.871 277 E CB -0.370 29.327 29.700 -0.005 0.000 0.863 277 E HN 0.269 nan 8.360 nan 0.000 0.520 278 T N 0.107 114.637 114.554 -0.041 0.000 2.865 278 T HA 0.007 4.356 4.350 -0.001 0.000 0.302 278 T C -0.308 174.286 174.700 -0.177 0.000 1.078 278 T CA -0.166 61.878 62.100 -0.093 0.000 0.942 278 T CB 0.501 69.314 68.868 -0.091 0.000 1.387 278 T HN 0.215 nan 8.240 nan 0.000 0.557 279 Q N 0.735 120.316 119.800 -0.366 0.000 2.344 279 Q HA -0.118 4.222 4.340 -0.001 0.000 0.320 279 Q C -1.498 174.263 176.000 -0.398 0.000 1.238 279 Q CA 0.233 55.746 55.803 -0.483 0.000 0.798 279 Q CB -1.275 27.319 28.738 -0.240 0.000 0.929 279 Q HN 0.692 nan 8.270 nan 0.000 0.314 280 T N 3.942 118.084 114.554 -0.687 0.000 2.885 280 T HA 0.547 4.897 4.350 -0.001 0.000 0.285 280 T C -0.713 173.704 174.700 -0.472 0.000 1.019 280 T CA -0.528 61.201 62.100 -0.618 0.000 1.010 280 T CB 1.296 69.559 68.868 -1.009 0.000 1.022 280 T HN 0.487 nan 8.240 nan 0.000 0.466 281 E N 1.070 121.175 120.200 -0.159 0.000 2.133 281 E HA 0.564 4.913 4.350 -0.001 0.000 0.274 281 E C -0.971 175.672 176.600 0.072 0.000 0.930 281 E CA -0.937 55.434 56.400 -0.047 0.000 0.770 281 E CB 1.054 30.773 29.700 0.032 0.000 1.104 281 E HN 0.192 nan 8.360 nan 0.000 0.403 282 V N 3.979 123.917 119.914 0.040 0.000 2.530 282 V HA 0.095 4.215 4.120 -0.001 0.000 0.282 282 V C -0.877 175.185 176.094 -0.053 0.000 1.048 282 V CA -0.324 62.040 62.300 0.106 0.000 0.997 282 V CB -0.358 31.585 31.823 0.201 0.000 0.987 282 V HN 0.611 nan 8.190 nan 0.000 0.477 283 Y N 3.117 123.409 120.300 -0.012 0.000 2.345 283 Y HA 0.664 5.213 4.550 -0.001 0.000 0.331 283 Y C 0.461 176.483 175.900 0.205 0.000 0.959 283 Y CA -0.391 57.758 58.100 0.083 0.000 1.204 283 Y CB 1.585 40.087 38.460 0.070 0.000 1.135 283 Y HN 0.733 nan 8.280 nan 0.000 0.477 284 A N 3.429 126.296 122.820 0.080 0.000 2.303 284 A HA 0.535 4.854 4.320 -0.001 0.000 0.317 284 A C -1.728 175.790 177.584 -0.110 0.000 1.149 284 A CA -0.577 51.325 52.037 -0.224 0.000 0.822 284 A CB 0.471 18.977 19.000 -0.823 0.000 1.131 284 A HN 0.715 nan 8.150 nan 0.000 0.493 285 Y N 0.797 120.717 120.300 -0.633 0.000 2.320 285 Y HA 0.519 5.068 4.550 -0.001 0.000 0.334 285 Y C -0.209 175.555 175.900 -0.225 0.000 1.055 285 Y CA 0.023 57.641 58.100 -0.803 0.000 1.143 285 Y CB 0.982 38.457 38.460 -1.640 0.000 1.193 285 Y HN 0.811 nan 8.280 nan 0.000 0.477 286 H N 7.399 126.003 119.070 -0.777 0.000 2.547 286 H HA 0.343 4.898 4.556 -0.001 0.000 0.342 286 H C -2.165 172.682 175.328 -0.802 0.000 1.048 286 H CA -2.436 53.234 56.048 -0.630 0.000 1.204 286 H CB 2.169 31.591 29.762 -0.566 0.000 1.493 286 H HN 0.446 nan 8.280 nan 0.000 0.511 287 P HA -0.136 nan 4.420 nan 0.000 0.215 287 P C 1.133 178.383 177.300 -0.083 0.000 1.157 287 P CA 1.163 64.160 63.100 -0.172 0.000 0.859 287 P CB 0.386 32.035 31.700 -0.084 0.000 0.786 288 K N -0.320 120.114 120.400 0.057 0.000 2.034 288 K HA -0.153 4.167 4.320 -0.001 0.000 0.214 288 K C 1.922 178.477 176.600 -0.074 0.000 1.051 288 K CA 1.344 57.642 56.287 0.018 0.000 0.931 288 K CB -1.083 31.432 32.500 0.026 0.000 0.715 288 K HN 0.130 nan 8.250 nan 0.000 0.446 289 L N 0.868 122.015 121.223 -0.127 0.000 2.217 289 L HA -0.027 4.313 4.340 -0.001 0.000 0.211 289 L C 0.799 177.565 176.870 -0.173 0.000 1.107 289 L CA 1.070 55.805 54.840 -0.174 0.000 0.783 289 L CB -0.944 40.990 42.059 -0.209 0.000 0.919 289 L HN 0.352 nan 8.230 nan 0.000 0.442 290 K N 1.341 121.582 120.400 -0.265 0.000 3.244 290 K HA -0.197 4.122 4.320 -0.001 0.000 0.270 290 K C -0.023 176.448 176.600 -0.214 0.000 1.016 290 K CA 0.607 56.756 56.287 -0.229 0.000 0.754 290 K CB -0.958 31.518 32.500 -0.040 0.000 1.326 290 K HN 0.561 nan 8.250 nan 0.000 0.465 291 E N -0.369 119.524 120.200 -0.512 0.000 2.422 291 E HA 0.197 4.547 4.350 -0.001 0.000 0.289 291 E C -1.171 175.291 176.600 -0.229 0.000 0.985 291 E CA -0.658 55.634 56.400 -0.181 0.000 0.812 291 E CB 0.879 30.536 29.700 -0.073 0.000 1.226 291 E HN 0.178 nan 8.360 nan 0.000 0.419 292 W N 4.196 125.561 121.300 0.108 0.000 2.272 292 W HA 0.469 5.128 4.660 -0.001 0.000 0.318 292 W C -0.255 176.357 176.519 0.155 0.000 1.255 292 W CA -0.189 57.262 57.345 0.177 0.000 1.200 292 W CB 0.634 30.221 29.460 0.211 0.000 1.170 292 W HN 0.252 nan 8.180 nan 0.000 0.549 293 L N 2.420 123.862 121.223 0.365 0.000 2.436 293 L HA 0.275 4.615 4.340 -0.001 0.000 0.268 293 L C -0.091 176.748 176.870 -0.052 0.000 0.974 293 L CA -1.270 53.673 54.840 0.172 0.000 0.826 293 L CB 1.890 44.007 42.059 0.097 0.000 1.291 293 L HN 0.408 nan 8.230 nan 0.000 0.406 294 E N 1.702 121.698 120.200 -0.341 0.000 2.414 294 E HA 0.155 4.505 4.350 -0.001 0.000 0.263 294 E C -0.175 176.215 176.600 -0.349 0.000 1.000 294 E CA 0.203 56.145 56.400 -0.763 0.000 0.914 294 E CB 1.439 30.669 29.700 -0.784 0.000 0.948 294 E HN 0.461 nan 8.360 nan 0.000 0.444 295 V N 2.391 122.115 119.914 -0.317 0.000 3.154 295 V HA 0.488 4.608 4.120 -0.001 0.000 0.221 295 V C -0.356 175.655 176.094 -0.140 0.000 1.504 295 V CA 0.814 62.979 62.300 -0.225 0.000 1.243 295 V CB 0.320 31.921 31.823 -0.370 0.000 1.115 295 V HN 0.765 nan 8.190 nan 0.000 0.481 296 A N -0.470 122.291 122.820 -0.098 0.000 2.530 296 A HA 0.900 5.219 4.320 -0.001 0.000 0.288 296 A C -0.594 177.011 177.584 0.035 0.000 1.172 296 A CA -0.165 51.877 52.037 0.009 0.000 0.733 296 A CB 2.020 21.060 19.000 0.067 0.000 1.320 296 A HN 0.281 nan 8.150 nan 0.000 0.419 297 T N 0.882 115.497 114.554 0.101 0.000 3.032 297 T HA 0.615 4.964 4.350 -0.001 0.000 0.312 297 T C -1.332 173.449 174.700 0.135 0.000 1.078 297 T CA -0.150 61.980 62.100 0.051 0.000 1.028 297 T CB 0.662 69.569 68.868 0.065 0.000 1.091 297 T HN 1.045 nan 8.240 nan 0.000 0.457 298 F N 0.348 120.296 119.950 -0.003 0.000 2.603 298 F HA 1.005 5.532 4.527 -0.001 0.000 0.317 298 F C -0.019 175.542 175.800 -0.398 0.000 1.066 298 F CA -1.051 56.882 58.000 -0.112 0.000 0.941 298 F CB 1.334 40.276 39.000 -0.097 0.000 1.291 298 F HN 0.783 nan 8.300 nan 0.000 0.472 299 G N 0.141 108.670 108.800 -0.451 0.000 2.649 299 G HA2 0.570 4.529 3.960 -0.001 0.000 0.290 299 G HA3 0.570 4.529 3.960 -0.001 0.000 0.290 299 G C -2.434 172.146 174.900 -0.533 0.000 1.426 299 G CA -0.984 43.490 45.100 -1.042 0.000 0.794 299 G HN 0.716 nan 8.290 nan 0.000 0.483 300 V N 1.062 120.787 119.914 -0.316 0.000 2.384 300 V HA 0.340 4.460 4.120 -0.001 0.000 0.287 300 V C -0.738 175.475 176.094 0.197 0.000 1.020 300 V CA -0.945 61.300 62.300 -0.091 0.000 0.850 300 V CB 0.825 32.619 31.823 -0.049 0.000 0.987 300 V HN 0.545 nan 8.190 nan 0.000 0.436 301 Y N 2.093 122.559 120.300 0.275 0.000 2.702 301 Y HA 0.055 4.605 4.550 -0.001 0.000 0.336 301 Y C 1.290 177.332 175.900 0.237 0.000 1.235 301 Y CA 0.175 58.465 58.100 0.317 0.000 1.492 301 Y CB 0.388 38.972 38.460 0.205 0.000 1.308 301 Y HN 0.654 nan 8.280 nan 0.000 0.589 302 S N 4.585 120.533 115.700 0.414 0.000 2.533 302 S HA 0.081 4.550 4.470 -0.001 0.000 0.282 302 S C -1.417 173.327 174.600 0.240 0.000 1.304 302 S CA -1.242 57.111 58.200 0.255 0.000 1.063 302 S CB 0.563 63.878 63.200 0.193 0.000 0.881 302 S HN 0.429 nan 8.310 nan 0.000 0.493 303 P HA -0.147 nan 4.420 nan 0.000 0.217 303 P C 1.448 178.824 177.300 0.127 0.000 1.148 303 P CA 0.834 64.019 63.100 0.142 0.000 0.834 303 P CB -0.010 31.748 31.700 0.097 0.000 0.783 304 V N 0.200 120.178 119.914 0.108 0.000 2.233 304 V HA -0.288 3.831 4.120 -0.001 0.000 0.247 304 V C 2.490 178.622 176.094 0.064 0.000 1.050 304 V CA 2.482 64.825 62.300 0.072 0.000 1.010 304 V CB -1.768 30.090 31.823 0.057 0.000 0.637 304 V HN 0.129 nan 8.190 nan 0.000 0.444 305 A N -0.649 122.219 122.820 0.080 0.000 1.930 305 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 305 A C 2.234 179.920 177.584 0.169 0.000 1.175 305 A CA 1.682 53.719 52.037 0.000 0.000 0.627 305 A CB -0.533 18.404 19.000 -0.105 0.000 0.815 305 A HN 0.495 nan 8.150 nan 0.000 0.443 306 L N 0.341 121.760 121.223 0.327 0.000 2.017 306 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 306 L C 2.996 180.024 176.870 0.264 0.000 1.073 306 L CA 1.742 56.817 54.840 0.392 0.000 0.745 306 L CB -0.396 41.855 42.059 0.319 0.000 0.894 306 L HN 0.581 nan 8.230 nan 0.000 0.432 307 S N -1.044 114.753 115.700 0.161 0.000 2.428 307 S HA -0.131 4.338 4.470 -0.001 0.000 0.230 307 S C 1.821 176.453 174.600 0.053 0.000 1.014 307 S CA 0.514 58.776 58.200 0.102 0.000 0.957 307 S CB -0.263 62.979 63.200 0.070 0.000 0.784 307 S HN 0.333 nan 8.310 nan 0.000 0.499 308 K N 0.113 120.519 120.400 0.010 0.000 2.280 308 K HA -0.028 4.291 4.320 -0.001 0.000 0.202 308 K C 0.668 177.130 176.600 -0.230 0.000 1.047 308 K CA 1.209 57.419 56.287 -0.129 0.000 0.942 308 K CB -0.214 32.157 32.500 -0.216 0.000 0.739 308 K HN 0.538 nan 8.250 nan 0.000 0.457 309 Y N -0.306 120.008 120.300 0.023 0.000 2.507 309 Y HA 0.161 4.710 4.550 -0.001 0.000 0.254 309 Y C 0.982 176.930 175.900 0.081 0.000 1.171 309 Y CA -0.001 58.136 58.100 0.061 0.000 1.238 309 Y CB 1.192 39.735 38.460 0.138 0.000 1.148 309 Y HN 0.140 nan 8.280 nan 0.000 0.525 310 G N 1.685 110.586 108.800 0.169 0.000 2.272 310 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.280 310 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.280 310 G C -0.230 174.761 174.900 0.152 0.000 1.067 310 G CA 0.047 45.225 45.100 0.130 0.000 0.902 310 G HN 0.377 nan 8.290 nan 0.000 0.500 311 I N 0.421 121.099 120.570 0.181 0.000 2.328 311 I HA 0.261 4.431 4.170 -0.001 0.000 0.287 311 I C 0.493 176.685 176.117 0.124 0.000 1.012 311 I CA -0.911 60.489 61.300 0.166 0.000 1.195 311 I CB 1.236 39.361 38.000 0.208 0.000 1.350 311 I HN -0.037 nan 8.210 nan 0.000 0.464 312 D N 4.253 124.705 120.400 0.088 0.000 2.183 312 D HA -0.024 4.615 4.640 -0.001 0.000 0.205 312 D C 0.973 177.297 176.300 0.039 0.000 0.962 312 D CA 0.930 54.965 54.000 0.059 0.000 0.849 312 D CB 0.275 41.100 40.800 0.042 0.000 0.978 312 D HN 0.375 nan 8.370 nan 0.000 0.488 313 V N -0.196 119.731 119.914 0.021 0.000 2.953 313 V HA 0.383 4.502 4.120 -0.001 0.000 0.304 313 V C -2.419 173.681 176.094 0.011 0.000 1.073 313 V CA -1.594 60.697 62.300 -0.014 0.000 1.064 313 V CB 0.884 32.660 31.823 -0.079 0.000 1.047 313 V HN -0.132 nan 8.190 nan 0.000 0.478 314 P HA 0.378 nan 4.420 nan 0.000 0.274 314 P C -0.998 176.287 177.300 -0.025 0.000 1.237 314 P CA -0.264 62.842 63.100 0.010 0.000 0.793 314 P CB 1.372 33.064 31.700 -0.013 0.000 0.977 315 V N 3.099 123.006 119.914 -0.011 0.000 2.569 315 V HA 0.292 4.412 4.120 -0.001 0.000 0.301 315 V C 0.137 176.081 176.094 -0.249 0.000 1.044 315 V CA -0.567 61.678 62.300 -0.093 0.000 0.874 315 V CB 1.750 33.586 31.823 0.021 0.000 1.002 315 V HN 0.604 nan 8.190 nan 0.000 0.424 316 M N 5.261 124.703 119.600 -0.264 0.000 2.318 316 M HA 0.482 4.962 4.480 -0.001 0.000 0.347 316 M C -0.734 175.357 176.300 -0.349 0.000 1.175 316 M CA 0.124 55.249 55.300 -0.292 0.000 1.075 316 M CB 1.208 33.677 32.600 -0.218 0.000 1.614 316 M HN 0.864 nan 8.290 nan 0.000 0.456 317 N N 6.197 124.700 118.700 -0.328 0.000 2.461 317 N HA 0.301 5.041 4.740 -0.001 0.000 0.284 317 N C -2.259 173.291 175.510 0.066 0.000 1.049 317 N CA -0.453 52.472 53.050 -0.208 0.000 0.889 317 N CB 1.790 40.081 38.487 -0.328 0.000 1.365 317 N HN 0.747 nan 8.380 nan 0.000 0.499 318 L N 3.152 124.449 121.223 0.123 0.000 2.325 318 L HA 0.779 5.118 4.340 -0.001 0.000 0.278 318 L C -0.392 176.646 176.870 0.280 0.000 1.023 318 L CA -0.244 54.736 54.840 0.234 0.000 0.811 318 L CB 1.294 43.455 42.059 0.170 0.000 1.249 318 L HN 0.746 nan 8.230 nan 0.000 0.431 319 G N 4.278 113.248 108.800 0.283 0.000 2.638 319 G HA2 0.600 4.559 3.960 -0.001 0.000 0.302 319 G HA3 0.600 4.559 3.960 -0.001 0.000 0.302 319 G C -2.257 172.766 174.900 0.205 0.000 1.365 319 G CA -0.407 44.862 45.100 0.281 0.000 0.987 319 G HN 0.460 nan 8.290 nan 0.000 0.495 320 L N 1.475 122.812 121.223 0.190 0.000 2.505 320 L HA 0.742 5.081 4.340 -0.001 0.000 0.266 320 L C 0.338 177.273 176.870 0.108 0.000 0.954 320 L CA -0.504 54.402 54.840 0.110 0.000 0.852 320 L CB 2.021 44.125 42.059 0.076 0.000 1.282 320 L HN 0.726 nan 8.230 nan 0.000 0.403 321 G N 3.625 112.461 108.800 0.061 0.000 2.508 321 G HA2 0.396 4.355 3.960 -0.001 0.000 0.301 321 G HA3 0.396 4.355 3.960 -0.001 0.000 0.301 321 G C 0.900 175.839 174.900 0.065 0.000 0.965 321 G CA -0.071 45.066 45.100 0.061 0.000 1.339 321 G HN 0.615 nan 8.290 nan 0.000 0.455 322 V N 2.798 122.780 119.914 0.113 0.000 2.231 322 V HA -0.248 3.872 4.120 -0.001 0.000 0.250 322 V C 2.759 178.901 176.094 0.079 0.000 1.058 322 V CA 2.316 64.677 62.300 0.102 0.000 1.022 322 V CB -0.317 31.591 31.823 0.142 0.000 0.640 322 V HN 0.673 nan 8.190 nan 0.000 0.445 323 E N 0.245 120.507 120.200 0.103 0.000 2.065 323 E HA -0.312 4.038 4.350 -0.001 0.000 0.201 323 E C 2.265 178.891 176.600 0.043 0.000 1.016 323 E CA 1.924 58.366 56.400 0.071 0.000 0.818 323 E CB -0.553 29.199 29.700 0.087 0.000 0.749 323 E HN 0.588 nan 8.360 nan 0.000 0.453 324 R N 0.632 121.154 120.500 0.036 0.000 2.092 324 R HA -0.009 4.331 4.340 -0.001 0.000 0.231 324 R C 2.645 178.972 176.300 0.045 0.000 1.119 324 R CA 0.515 56.631 56.100 0.028 0.000 0.970 324 R CB -0.234 30.069 30.300 0.006 0.000 0.864 324 R HN 0.180 nan 8.270 nan 0.000 0.440 325 L N 0.425 121.672 121.223 0.040 0.000 1.989 325 L HA -0.175 4.165 4.340 -0.001 0.000 0.211 325 L C 2.446 179.373 176.870 0.096 0.000 1.071 325 L CA 1.713 56.587 54.840 0.056 0.000 0.749 325 L CB -0.579 41.467 42.059 -0.022 0.000 0.890 325 L HN 0.328 nan 8.230 nan 0.000 0.431 326 A N -0.247 122.628 122.820 0.092 0.000 1.917 326 A HA -0.296 4.024 4.320 -0.001 0.000 0.219 326 A C 2.207 179.904 177.584 0.188 0.000 1.182 326 A CA 2.191 54.300 52.037 0.119 0.000 0.633 326 A CB -0.500 18.535 19.000 0.059 0.000 0.819 326 A HN 0.494 nan 8.150 nan 0.000 0.448 327 M N -0.897 118.794 119.600 0.152 0.000 2.067 327 M HA -0.124 4.356 4.480 -0.001 0.000 0.260 327 M C 2.258 178.634 176.300 0.126 0.000 1.069 327 M CA 1.709 57.135 55.300 0.211 0.000 1.117 327 M CB -0.715 31.952 32.600 0.112 0.000 1.334 327 M HN 0.409 nan 8.290 nan 0.000 0.407 328 I N 0.443 121.050 120.570 0.062 0.000 2.127 328 I HA -0.304 3.865 4.170 -0.001 0.000 0.241 328 I C 2.759 178.816 176.117 -0.100 0.000 1.075 328 I CA 1.891 63.184 61.300 -0.012 0.000 1.334 328 I CB -0.560 37.467 38.000 0.044 0.000 1.040 328 I HN 0.387 nan 8.210 nan 0.000 0.405 329 S N 0.615 116.286 115.700 -0.049 0.000 2.402 329 S HA -0.059 4.411 4.470 -0.001 0.000 0.229 329 S C 1.960 176.498 174.600 -0.103 0.000 1.021 329 S CA 0.912 59.052 58.200 -0.100 0.000 0.974 329 S CB -0.943 62.273 63.200 0.026 0.000 0.800 329 S HN 0.485 nan 8.310 nan 0.000 0.484 330 G N 1.053 109.831 108.800 -0.037 0.000 3.026 330 G HA2 0.087 4.047 3.960 -0.001 0.000 0.208 330 G HA3 0.087 4.047 3.960 -0.001 0.000 0.208 330 G C 0.402 174.956 174.900 -0.577 0.000 1.169 330 G CA -0.295 44.677 45.100 -0.213 0.000 0.788 330 G HN 0.612 nan 8.290 nan 0.000 0.533 331 N N -0.460 118.047 118.700 -0.321 0.000 2.702 331 N HA -0.178 4.561 4.740 -0.001 0.000 0.255 331 N C -0.926 174.372 175.510 -0.354 0.000 0.983 331 N CA 0.324 53.198 53.050 -0.294 0.000 0.768 331 N CB -0.855 37.470 38.487 -0.271 0.000 0.918 331 N HN 0.276 nan 8.380 nan 0.000 0.540 332 F N -0.307 119.598 119.950 -0.076 0.000 2.404 332 F HA 0.385 4.911 4.527 -0.001 0.000 0.345 332 F C 1.304 177.066 175.800 -0.062 0.000 1.110 332 F CA -0.401 57.554 58.000 -0.074 0.000 1.130 332 F CB 1.373 40.325 39.000 -0.079 0.000 1.129 332 F HN 0.111 nan 8.300 nan 0.000 0.500 333 A N 1.698 124.592 122.820 0.122 0.000 2.307 333 A HA 0.131 4.450 4.320 -0.001 0.000 0.218 333 A C -0.145 177.464 177.584 0.042 0.000 1.228 333 A CA 0.344 52.413 52.037 0.053 0.000 0.857 333 A CB -0.243 18.769 19.000 0.021 0.000 0.897 333 A HN 0.653 nan 8.150 nan 0.000 0.495 334 D N -0.482 119.948 120.400 0.050 0.000 2.548 334 D HA 0.120 4.759 4.640 -0.001 0.000 0.214 334 D C 0.905 177.184 176.300 -0.034 0.000 1.345 334 D CA 0.249 54.250 54.000 0.002 0.000 0.945 334 D CB 1.291 42.084 40.800 -0.013 0.000 1.499 334 D HN 0.140 nan 8.370 nan 0.000 0.579 335 V N 3.072 122.973 119.914 -0.022 0.000 2.392 335 V HA -0.116 4.003 4.120 -0.001 0.000 0.249 335 V C 2.200 178.286 176.094 -0.013 0.000 1.059 335 V CA 0.935 63.214 62.300 -0.034 0.000 1.051 335 V CB -0.482 31.346 31.823 0.009 0.000 0.658 335 V HN 0.405 nan 8.190 nan 0.000 0.455 336 R N 0.479 121.014 120.500 0.058 0.000 2.081 336 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 336 R C 2.387 178.740 176.300 0.087 0.000 1.131 336 R CA 2.082 58.300 56.100 0.196 0.000 0.960 336 R CB -0.459 30.013 30.300 0.288 0.000 0.856 336 R HN 0.737 nan 8.270 nan 0.000 0.436 337 E N 0.180 120.214 120.200 -0.277 0.000 2.047 337 E HA -0.190 4.160 4.350 -0.001 0.000 0.191 337 E C 1.983 178.387 176.600 -0.327 0.000 0.987 337 E CA 1.211 57.235 56.400 -0.627 0.000 0.799 337 E CB -0.187 29.115 29.700 -0.663 0.000 0.752 337 E HN 0.222 nan 8.360 nan 0.000 0.449 338 M N 0.926 120.307 119.600 -0.365 0.000 2.108 338 M HA -0.176 4.304 4.480 -0.001 0.000 0.261 338 M C 2.063 178.117 176.300 -0.411 0.000 1.066 338 M CA 1.475 56.374 55.300 -0.670 0.000 1.107 338 M CB 0.081 32.101 32.600 -0.966 0.000 1.356 338 M HN -0.011 nan 8.290 nan 0.000 0.406 339 V N -0.840 118.929 119.914 -0.241 0.000 2.407 339 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 339 V C 0.428 176.305 176.094 -0.361 0.000 1.041 339 V CA 1.310 63.443 62.300 -0.278 0.000 1.040 339 V CB -0.606 30.916 31.823 -0.502 0.000 0.671 339 V HN 0.484 nan 8.190 nan 0.000 0.455 340 Y N 0.696 121.059 120.300 0.103 0.000 2.747 340 Y HA 0.366 4.916 4.550 -0.001 0.000 0.362 340 Y C -1.744 174.210 175.900 0.091 0.000 1.026 340 Y CA -1.948 56.218 58.100 0.111 0.000 1.135 340 Y CB 0.733 39.407 38.460 0.358 0.000 1.175 340 Y HN 0.180 nan 8.280 nan 0.000 0.643 341 P HA -0.193 nan 4.420 nan 0.000 0.229 341 P C 1.109 178.496 177.300 0.145 0.000 1.160 341 P CA 1.090 64.241 63.100 0.084 0.000 0.777 341 P CB 0.418 32.134 31.700 0.027 0.000 0.814 342 Q N 0.147 119.915 119.800 -0.053 0.000 2.248 342 Q HA -0.152 4.188 4.340 -0.001 0.000 0.208 342 Q C 1.134 177.037 176.000 -0.161 0.000 0.984 342 Q CA 1.418 57.095 55.803 -0.209 0.000 0.875 342 Q CB -1.405 27.035 28.738 -0.495 0.000 0.910 342 Q HN 0.336 nan 8.270 nan 0.000 0.433 343 F N -0.125 119.997 119.950 0.286 0.000 2.663 343 F HA 0.319 4.845 4.527 -0.001 0.000 0.299 343 F C -0.187 175.552 175.800 -0.102 0.000 1.143 343 F CA -0.699 57.342 58.000 0.068 0.000 1.387 343 F CB 0.227 39.193 39.000 -0.057 0.000 1.019 343 F HN -0.108 nan 8.300 nan 0.000 0.523 344 Y N -0.843 119.565 120.300 0.180 0.000 2.609 344 Y HA 0.271 4.821 4.550 -0.001 0.000 0.342 344 Y C 0.234 176.206 175.900 0.120 0.000 1.058 344 Y CA -2.388 55.798 58.100 0.144 0.000 1.055 344 Y CB 0.607 39.145 38.460 0.129 0.000 1.292 344 Y HN -0.140 nan 8.280 nan 0.000 0.476 345 E N 0.953 121.306 120.200 0.256 0.000 2.820 345 E HA -0.180 4.170 4.350 -0.001 0.000 0.251 345 E C -0.879 175.834 176.600 0.188 0.000 0.944 345 E CA 0.639 57.147 56.400 0.179 0.000 0.955 345 E CB -0.066 29.714 29.700 0.132 0.000 0.904 345 E HN 0.452 nan 8.360 nan 0.000 0.513 346 H N 4.443 123.564 119.070 0.085 0.000 3.067 346 H HA 0.034 4.589 4.556 -0.001 0.000 0.265 346 H C -0.475 174.881 175.328 0.046 0.000 1.234 346 H CA -0.412 55.673 56.048 0.061 0.000 1.452 346 H CB 0.073 29.860 29.762 0.042 0.000 1.527 346 H HN 0.079 nan 8.280 nan 0.000 0.486 347 K N 6.341 126.661 120.400 -0.134 0.000 2.336 347 K HA 0.064 4.384 4.320 -0.001 0.000 0.290 347 K C -0.245 176.264 176.600 -0.152 0.000 1.067 347 K CA -0.139 56.092 56.287 -0.092 0.000 0.962 347 K CB 0.271 32.729 32.500 -0.070 0.000 1.008 347 K HN 0.669 nan 8.250 nan 0.000 0.467 348 L N 3.583 124.780 121.223 -0.042 0.000 2.433 348 L HA 0.007 4.347 4.340 -0.001 0.000 0.275 348 L C 1.222 178.077 176.870 -0.025 0.000 1.128 348 L CA -0.314 54.519 54.840 -0.012 0.000 0.875 348 L CB -0.272 41.817 42.059 0.050 0.000 1.171 348 L HN 0.546 nan 8.230 nan 0.000 0.463 349 N N 2.419 121.097 118.700 -0.037 0.000 2.150 349 N HA -0.202 4.537 4.740 -0.001 0.000 0.222 349 N C 0.690 176.196 175.510 -0.006 0.000 1.280 349 N CA 0.515 53.551 53.050 -0.023 0.000 0.867 349 N CB 0.556 39.037 38.487 -0.010 0.000 1.077 349 N HN 0.587 nan 8.380 nan 0.000 0.444 350 D N 0.107 120.505 120.400 -0.003 0.000 2.123 350 D HA -0.005 4.635 4.640 -0.001 0.000 0.200 350 D C 1.576 177.893 176.300 0.028 0.000 0.976 350 D CA 0.787 54.794 54.000 0.012 0.000 0.831 350 D CB 0.181 40.987 40.800 0.009 0.000 0.974 350 D HN 0.310 nan 8.370 nan 0.000 0.469 351 R N 0.405 120.921 120.500 0.027 0.000 2.148 351 R HA -0.009 4.331 4.340 -0.001 0.000 0.227 351 R C 1.274 177.575 176.300 0.002 0.000 1.103 351 R CA 0.697 56.811 56.100 0.024 0.000 0.983 351 R CB -0.424 29.899 30.300 0.039 0.000 0.874 351 R HN 0.205 nan 8.270 nan 0.000 0.451 352 N N -0.491 118.213 118.700 0.007 0.000 2.207 352 N HA -0.077 4.663 4.740 -0.001 0.000 0.182 352 N C 1.729 177.240 175.510 0.001 0.000 1.020 352 N CA 0.981 54.033 53.050 0.003 0.000 0.858 352 N CB -0.187 38.311 38.487 0.018 0.000 0.991 352 N HN -0.080 nan 8.380 nan 0.000 0.427 353 V N 1.204 121.124 119.914 0.011 0.000 2.490 353 V HA -0.165 3.955 4.120 -0.001 0.000 0.250 353 V C 2.255 178.352 176.094 0.005 0.000 1.061 353 V CA 1.652 63.960 62.300 0.015 0.000 1.064 353 V CB -1.090 30.749 31.823 0.027 0.000 0.670 353 V HN 0.293 nan 8.190 nan 0.000 0.461 354 A N 0.844 123.664 122.820 0.001 0.000 1.978 354 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 354 A C 2.394 179.943 177.584 -0.058 0.000 1.170 354 A CA 2.152 54.177 52.037 -0.020 0.000 0.636 354 A CB -0.568 18.419 19.000 -0.021 0.000 0.810 354 A HN 0.714 nan 8.150 nan 0.000 0.448 355 S N -1.787 113.875 115.700 -0.064 0.000 2.575 355 S HA 0.256 4.726 4.470 -0.001 0.000 0.215 355 S C 1.199 175.764 174.600 -0.057 0.000 0.966 355 S CA 0.521 58.669 58.200 -0.087 0.000 0.911 355 S CB -0.220 62.923 63.200 -0.095 0.000 0.780 355 S HN 0.494 nan 8.310 nan 0.000 0.514 356 M N 1.123 120.702 119.600 -0.035 0.000 2.347 356 M HA 0.319 4.798 4.480 -0.001 0.000 0.302 356 M C -0.723 175.565 176.300 -0.020 0.000 1.051 356 M CA 0.006 55.292 55.300 -0.023 0.000 0.988 356 M CB 1.408 34.003 32.600 -0.008 0.000 1.475 356 M HN 0.036 nan 8.290 nan 0.000 0.530 357 V N 2.396 122.296 119.914 -0.024 0.000 2.320 357 V HA 0.258 4.377 4.120 -0.001 0.000 0.265 357 V C -0.026 176.046 176.094 -0.037 0.000 1.048 357 V CA -0.242 62.045 62.300 -0.021 0.000 0.865 357 V CB 0.203 32.021 31.823 -0.009 0.000 1.043 357 V HN 0.267 nan 8.190 nan 0.000 0.474 358 K N 3.907 124.284 120.400 -0.039 0.000 2.295 358 K HA 0.660 4.980 4.320 -0.001 0.000 0.239 358 K C -0.785 175.777 176.600 -0.062 0.000 0.991 358 K CA -1.001 55.254 56.287 -0.055 0.000 0.845 358 K CB 2.344 34.813 32.500 -0.052 0.000 1.197 358 K HN 0.397 nan 8.250 nan 0.000 0.441 359 L N 2.384 123.550 121.223 -0.094 0.000 2.410 359 L HA -0.045 4.294 4.340 -0.001 0.000 0.273 359 L C 1.293 178.114 176.870 -0.082 0.000 1.144 359 L CA 0.014 54.786 54.840 -0.113 0.000 0.863 359 L CB 0.495 42.411 42.059 -0.238 0.000 1.140 359 L HN 0.778 nan 8.230 nan 0.000 0.463 360 D N 3.570 123.941 120.400 -0.049 0.000 2.081 360 D HA -0.110 4.530 4.640 -0.001 0.000 0.194 360 D C 0.276 176.565 176.300 -0.018 0.000 0.986 360 D CA 1.542 55.526 54.000 -0.027 0.000 0.837 360 D CB 0.429 41.220 40.800 -0.014 0.000 0.985 360 D HN 0.488 nan 8.370 nan 0.000 0.448 361 K N -0.343 120.057 120.400 -0.001 0.000 2.378 361 K HA 0.606 4.926 4.320 -0.001 0.000 0.252 361 K C -1.280 175.355 176.600 0.058 0.000 0.931 361 K CA -0.937 55.365 56.287 0.025 0.000 0.794 361 K CB 3.011 35.531 32.500 0.034 0.000 1.181 361 K HN -0.073 nan 8.250 nan 0.000 0.425 362 V N 2.507 122.469 119.914 0.081 0.000 2.808 362 V HA 0.351 4.471 4.120 -0.001 0.000 0.308 362 V C -2.402 173.821 176.094 0.214 0.000 1.099 362 V CA -1.763 60.645 62.300 0.180 0.000 0.920 362 V CB 2.178 34.039 31.823 0.063 0.000 1.014 362 V HN 0.821 nan 8.190 nan 0.000 0.425 363 P HA 0.120 nan 4.420 nan 0.000 0.268 363 P C 0.797 178.233 177.300 0.226 0.000 1.204 363 P CA 0.210 63.433 63.100 0.206 0.000 0.768 363 P CB 1.346 33.156 31.700 0.184 0.000 0.842 364 V N 2.831 122.824 119.914 0.133 0.000 2.548 364 V HA -0.126 3.994 4.120 -0.001 0.000 0.249 364 V C 1.489 177.631 176.094 0.081 0.000 1.055 364 V CA 1.572 63.926 62.300 0.091 0.000 1.065 364 V CB -0.747 31.108 31.823 0.053 0.000 0.681 364 V HN 0.521 nan 8.190 nan 0.000 0.462 365 M N 0.442 120.100 119.600 0.096 0.000 2.188 365 M HA 0.235 4.714 4.480 -0.001 0.000 0.357 365 M C 0.818 177.182 176.300 0.106 0.000 1.204 365 M CA -0.402 54.942 55.300 0.074 0.000 1.095 365 M CB 1.198 33.833 32.600 0.058 0.000 1.604 365 M HN 0.037 nan 8.290 nan 0.000 0.464 366 D N 1.733 122.176 120.400 0.071 0.000 2.088 366 D HA -0.165 4.475 4.640 -0.001 0.000 0.191 366 D C 1.527 177.902 176.300 0.126 0.000 0.992 366 D CA 1.708 55.758 54.000 0.084 0.000 0.831 366 D CB -0.029 40.791 40.800 0.032 0.000 0.973 366 D HN 0.638 nan 8.370 nan 0.000 0.447 367 E N 0.098 120.345 120.200 0.078 0.000 2.114 367 E HA -0.180 4.170 4.350 -0.001 0.000 0.199 367 E C 2.367 179.007 176.600 0.066 0.000 1.008 367 E CA 0.721 57.159 56.400 0.063 0.000 0.810 367 E CB -0.176 29.547 29.700 0.038 0.000 0.739 367 E HN 0.387 nan 8.360 nan 0.000 0.456 368 I N -0.083 120.532 120.570 0.075 0.000 2.252 368 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 368 I C 2.449 178.605 176.117 0.066 0.000 1.102 368 I CA 1.025 62.359 61.300 0.056 0.000 1.385 368 I CB -0.438 37.599 38.000 0.061 0.000 1.064 368 I HN 0.120 nan 8.210 nan 0.000 0.414 369 Y N 2.356 122.673 120.300 0.027 0.000 2.128 369 Y HA -0.312 4.237 4.550 -0.001 0.000 0.284 369 Y C 2.098 177.994 175.900 -0.007 0.000 1.154 369 Y CA 1.915 60.050 58.100 0.059 0.000 1.149 369 Y CB -0.159 38.374 38.460 0.121 0.000 0.976 369 Y HN 0.190 nan 8.280 nan 0.000 0.505 370 D N 0.206 120.747 120.400 0.234 0.000 2.310 370 D HA -0.160 4.479 4.640 -0.001 0.000 0.212 370 D C 2.149 178.435 176.300 -0.024 0.000 0.965 370 D CA 0.649 54.727 54.000 0.130 0.000 0.879 370 D CB -0.300 40.579 40.800 0.131 0.000 0.921 370 D HN 0.415 nan 8.370 nan 0.000 0.510 371 L N 0.736 121.918 121.223 -0.067 0.000 2.217 371 L HA -0.119 4.220 4.340 -0.001 0.000 0.211 371 L C 1.611 178.360 176.870 -0.201 0.000 1.107 371 L CA 1.099 55.876 54.840 -0.104 0.000 0.783 371 L CB -0.401 41.608 42.059 -0.082 0.000 0.919 371 L HN 0.045 nan 8.230 nan 0.000 0.442 372 T N -0.509 113.825 114.554 -0.367 0.000 2.759 372 T HA -0.275 4.075 4.350 -0.001 0.000 0.269 372 T C 1.795 176.259 174.700 -0.393 0.000 1.042 372 T CA 1.710 63.461 62.100 -0.582 0.000 1.140 372 T CB -0.116 67.933 68.868 -1.363 0.000 0.864 372 T HN 0.312 nan 8.240 nan 0.000 0.455 373 K N 1.100 121.338 120.400 -0.270 0.000 2.026 373 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 373 K C 2.361 178.904 176.600 -0.094 0.000 1.048 373 K CA 1.378 57.587 56.287 -0.130 0.000 0.929 373 K CB -0.070 32.402 32.500 -0.047 0.000 0.713 373 K HN 0.357 nan 8.250 nan 0.000 0.439 374 E N 0.646 120.794 120.200 -0.087 0.000 2.049 374 E HA -0.234 4.115 4.350 -0.001 0.000 0.198 374 E C 2.164 178.721 176.600 -0.071 0.000 1.007 374 E CA 1.522 57.885 56.400 -0.063 0.000 0.809 374 E CB -0.150 29.518 29.700 -0.054 0.000 0.749 374 E HN 0.305 nan 8.360 nan 0.000 0.450 375 L N 0.647 121.808 121.223 -0.103 0.000 1.971 375 L HA -0.274 4.065 4.340 -0.001 0.000 0.215 375 L C 2.497 179.320 176.870 -0.078 0.000 1.072 375 L CA 1.285 56.068 54.840 -0.096 0.000 0.758 375 L CB -0.358 41.621 42.059 -0.134 0.000 0.889 375 L HN 0.195 nan 8.230 nan 0.000 0.433 376 I N -0.584 119.929 120.570 -0.095 0.000 2.099 376 I HA -0.330 3.840 4.170 -0.001 0.000 0.239 376 I C 2.492 178.590 176.117 -0.033 0.000 1.066 376 I CA 1.577 62.841 61.300 -0.059 0.000 1.324 376 I CB -0.419 37.546 38.000 -0.058 0.000 1.037 376 I HN 0.290 nan 8.210 nan 0.000 0.401 377 E N 0.099 120.279 120.200 -0.032 0.000 2.118 377 E HA -0.250 4.100 4.350 -0.001 0.000 0.195 377 E C 2.259 178.848 176.600 -0.017 0.000 0.992 377 E CA 1.619 58.008 56.400 -0.018 0.000 0.804 377 E CB -0.174 29.517 29.700 -0.015 0.000 0.741 377 E HN 0.379 nan 8.360 nan 0.000 0.458 378 S N 0.043 115.729 115.700 -0.024 0.000 2.368 378 S HA -0.146 4.323 4.470 -0.001 0.000 0.224 378 S C 2.191 176.781 174.600 -0.016 0.000 1.029 378 S CA 1.147 59.335 58.200 -0.020 0.000 0.988 378 S CB -0.274 62.911 63.200 -0.025 0.000 0.838 378 S HN 0.396 nan 8.310 nan 0.000 0.462 379 C N 1.014 120.303 119.300 -0.018 0.000 2.432 379 C HA 0.019 4.479 4.460 -0.001 0.000 0.277 379 C C 2.617 177.603 174.990 -0.007 0.000 1.249 379 C CA 0.742 59.753 59.018 -0.011 0.000 1.725 379 C CB -1.425 26.309 27.740 -0.010 0.000 2.028 379 C HN 0.509 nan 8.230 nan 0.000 0.477 380 V N 1.243 121.153 119.914 -0.007 0.000 2.392 380 V HA -0.250 3.869 4.120 -0.001 0.000 0.249 380 V C 2.436 178.527 176.094 -0.005 0.000 1.059 380 V CA 1.891 64.189 62.300 -0.004 0.000 1.051 380 V CB -0.634 31.188 31.823 -0.003 0.000 0.658 380 V HN 0.597 nan 8.190 nan 0.000 0.455 381 K N -0.305 120.092 120.400 -0.006 0.000 2.076 381 K HA -0.009 4.310 4.320 -0.001 0.000 0.204 381 K C 0.908 177.505 176.600 -0.005 0.000 1.051 381 K CA 0.572 56.856 56.287 -0.006 0.000 0.949 381 K CB -0.083 32.413 32.500 -0.006 0.000 0.726 381 K HN 0.474 nan 8.250 nan 0.000 0.443 424 I N -1.239 119.293 120.570 -0.063 0.000 3.854 424 I HA 0.431 4.601 4.170 -0.001 0.000 0.312 424 I C 1.275 177.342 176.117 -0.083 0.000 1.273 424 I CA -0.055 61.230 61.300 -0.023 0.000 1.298 424 I CB -0.034 37.988 38.000 0.037 0.000 1.071 424 I HN 0.422 nan 8.210 nan 0.000 0.428 425 L N 1.700 122.855 121.223 -0.114 0.000 2.627 425 L HA 0.186 4.525 4.340 -0.001 0.000 0.233 425 L C 0.220 176.986 176.870 -0.172 0.000 1.144 425 L CA 0.143 54.925 54.840 -0.096 0.000 0.892 425 L CB -1.134 40.893 42.059 -0.054 0.000 1.039 425 L HN 0.328 nan 8.230 nan 0.000 0.442 426 N N 2.371 120.825 118.700 -0.411 0.000 2.411 426 N HA -0.058 4.681 4.740 -0.001 0.000 0.265 426 N C 0.129 175.479 175.510 -0.267 0.000 1.266 426 N CA 0.406 53.144 53.050 -0.520 0.000 0.889 426 N CB 0.602 38.367 38.487 -1.203 0.000 1.069 426 N HN 0.282 nan 8.380 nan 0.000 0.476 427 E N 3.489 123.673 120.200 -0.027 0.000 2.167 427 E HA 0.173 4.522 4.350 -0.001 0.000 0.284 427 E C -0.131 176.568 176.600 0.165 0.000 1.016 427 E CA -0.603 55.832 56.400 0.058 0.000 0.817 427 E CB 0.935 30.637 29.700 0.003 0.000 1.080 427 E HN 0.473 nan 8.360 nan 0.000 0.397 428 I N 4.456 125.130 120.570 0.174 0.000 2.892 428 I HA 0.031 4.200 4.170 -0.001 0.000 0.287 428 I C -1.066 175.083 176.117 0.054 0.000 1.205 428 I CA 0.517 61.928 61.300 0.184 0.000 1.409 428 I CB 0.265 38.352 38.000 0.145 0.000 1.367 428 I HN 0.626 nan 8.210 nan 0.000 0.597 429 Y N 3.589 123.927 120.300 0.063 0.000 2.592 429 Y HA 0.466 5.016 4.550 -0.001 0.000 0.334 429 Y C -1.052 174.882 175.900 0.057 0.000 1.136 429 Y CA -0.821 57.304 58.100 0.041 0.000 1.042 429 Y CB 1.980 40.444 38.460 0.006 0.000 1.325 429 Y HN 0.147 nan 8.280 nan 0.000 0.457 430 V N 3.183 123.263 119.914 0.276 0.000 2.487 430 V HA 0.448 4.567 4.120 -0.001 0.000 0.298 430 V C -1.596 174.654 176.094 0.261 0.000 1.028 430 V CA -0.984 61.440 62.300 0.207 0.000 0.860 430 V CB 1.729 33.624 31.823 0.121 0.000 0.991 430 V HN 0.596 nan 8.190 nan 0.000 0.427 431 Y N 2.764 123.106 120.300 0.069 0.000 2.433 431 Y HA 0.492 5.041 4.550 -0.001 0.000 0.337 431 Y C 0.104 176.049 175.900 0.076 0.000 1.026 431 Y CA -1.019 57.102 58.100 0.036 0.000 1.037 431 Y CB 1.682 40.102 38.460 -0.068 0.000 1.245 431 Y HN 0.819 nan 8.280 nan 0.000 0.443 432 D N 4.713 124.741 120.400 -0.620 0.000 2.755 432 D HA -0.167 4.473 4.640 -0.001 0.000 0.227 432 D C 1.105 177.318 176.300 -0.145 0.000 1.211 432 D CA 2.526 56.248 54.000 -0.463 0.000 0.663 432 D CB -1.030 39.361 40.800 -0.682 0.000 0.983 432 D HN 1.490 nan 8.370 nan 0.000 0.407 433 G N 0.313 109.077 108.800 -0.059 0.000 2.155 433 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.257 433 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.257 433 G C -0.093 174.841 174.900 0.057 0.000 0.983 433 G CA 0.371 45.473 45.100 0.003 0.000 0.676 433 G HN 0.905 nan 8.290 nan 0.000 0.528 434 N N -1.151 117.614 118.700 0.109 0.000 2.229 434 N HA 0.613 5.352 4.740 -0.001 0.000 0.298 434 N C -0.772 174.848 175.510 0.182 0.000 1.114 434 N CA -0.880 52.268 53.050 0.164 0.000 0.776 434 N CB 2.207 40.836 38.487 0.237 0.000 1.501 434 N HN 0.198 nan 8.380 nan 0.000 0.474 435 V N 1.895 121.904 119.914 0.159 0.000 2.364 435 V HA 0.300 4.420 4.120 -0.001 0.000 0.272 435 V C 1.189 177.390 176.094 0.177 0.000 1.036 435 V CA -0.595 61.797 62.300 0.153 0.000 0.880 435 V CB 0.214 32.102 31.823 0.109 0.000 0.991 435 V HN 0.901 nan 8.190 nan 0.000 0.460 436 I N 1.754 122.439 120.570 0.191 0.000 3.443 436 I HA 0.685 4.855 4.170 -0.001 0.000 0.277 436 I C 1.056 177.303 176.117 0.216 0.000 1.169 436 I CA 0.481 61.900 61.300 0.199 0.000 1.419 436 I CB 0.360 38.432 38.000 0.120 0.000 1.331 436 I HN 0.790 nan 8.210 nan 0.000 0.458 437 G N 3.727 112.672 108.800 0.242 0.000 2.738 437 G HA2 -0.147 3.813 3.960 -0.001 0.000 0.262 437 G HA3 -0.147 3.813 3.960 -0.001 0.000 0.262 437 G C -0.563 174.447 174.900 0.183 0.000 1.032 437 G CA -0.162 45.116 45.100 0.297 0.000 1.278 437 G HN 0.444 nan 8.290 nan 0.000 0.537 438 I N 3.697 124.356 120.570 0.149 0.000 2.428 438 I HA 0.398 4.567 4.170 -0.001 0.000 0.289 438 I C -1.175 174.938 176.117 -0.006 0.000 1.019 438 I CA -2.260 59.044 61.300 0.007 0.000 1.351 438 I CB 1.531 39.422 38.000 -0.182 0.000 1.412 438 I HN 0.248 nan 8.210 nan 0.000 0.513 439 P HA 0.245 nan 4.420 nan 0.000 0.284 439 P C -0.786 176.485 177.300 -0.047 0.000 1.292 439 P CA -0.521 62.535 63.100 -0.073 0.000 0.800 439 P CB 1.014 32.675 31.700 -0.066 0.000 1.188 450 K N -0.050 120.390 120.400 0.067 0.000 2.186 450 K HA -0.052 4.268 4.320 -0.001 0.000 0.202 450 K C 1.488 178.041 176.600 -0.079 0.000 1.052 450 K CA 1.366 57.656 56.287 0.005 0.000 0.965 450 K CB -0.033 32.474 32.500 0.013 0.000 0.746 450 K HN 0.198 nan 8.250 nan 0.000 0.457 451 D N 0.499 120.853 120.400 -0.076 0.000 2.144 451 D HA -0.191 4.449 4.640 -0.001 0.000 0.200 451 D C 1.591 177.824 176.300 -0.112 0.000 0.978 451 D CA 0.844 54.794 54.000 -0.083 0.000 0.833 451 D CB -0.007 40.765 40.800 -0.045 0.000 0.961 451 D HN 0.059 nan 8.370 nan 0.000 0.470 452 F N 0.937 120.676 119.950 -0.351 0.000 2.171 452 F HA -0.040 4.487 4.527 -0.001 0.000 0.300 452 F C 1.838 177.407 175.800 -0.386 0.000 1.090 452 F CA 1.173 58.930 58.000 -0.405 0.000 1.293 452 F CB -0.302 38.283 39.000 -0.692 0.000 1.013 452 F HN 0.012 nan 8.300 nan 0.000 0.486 453 L N -0.528 120.411 121.223 -0.473 0.000 2.095 453 L HA -0.115 4.224 4.340 -0.001 0.000 0.204 453 L C 2.325 178.928 176.870 -0.445 0.000 1.080 453 L CA 1.190 55.740 54.840 -0.484 0.000 0.759 453 L CB -1.032 40.889 42.059 -0.230 0.000 0.914 453 L HN 0.102 nan 8.230 nan 0.000 0.439 454 E N 0.952 120.965 120.200 -0.312 0.000 2.048 454 E HA -0.288 4.061 4.350 -0.001 0.000 0.202 454 E C 2.222 178.609 176.600 -0.354 0.000 1.021 454 E CA 1.856 58.096 56.400 -0.265 0.000 0.825 454 E CB -0.033 29.562 29.700 -0.174 0.000 0.756 454 E HN 0.415 nan 8.360 nan 0.000 0.454 455 K N -0.371 119.774 120.400 -0.424 0.000 2.002 455 K HA -0.110 4.210 4.320 -0.001 0.000 0.209 455 K C 2.309 178.341 176.600 -0.948 0.000 1.048 455 K CA 1.055 57.002 56.287 -0.566 0.000 0.930 455 K CB -0.463 31.728 32.500 -0.515 0.000 0.714 455 K HN 0.195 nan 8.250 nan 0.000 0.438 456 G N 2.020 110.078 108.800 -1.238 0.000 2.545 456 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.222 456 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.222 456 G C 1.487 175.883 174.900 -0.840 0.000 1.126 456 G CA 1.208 45.629 45.100 -1.132 0.000 0.754 456 G HN 0.260 nan 8.290 nan 0.000 0.583 457 K N 0.391 120.319 120.400 -0.787 0.000 2.021 457 K HA -0.052 4.267 4.320 -0.001 0.000 0.205 457 K C 2.958 179.339 176.600 -0.364 0.000 1.047 457 K CA 1.434 57.257 56.287 -0.772 0.000 0.943 457 K CB -0.153 32.043 32.500 -0.507 0.000 0.725 457 K HN 0.442 nan 8.250 nan 0.000 0.439 458 S N -0.186 115.343 115.700 -0.286 0.000 2.489 458 S HA -0.032 4.438 4.470 -0.001 0.000 0.228 458 S C 1.314 175.867 174.600 -0.078 0.000 0.995 458 S CA 0.833 58.948 58.200 -0.142 0.000 0.934 458 S CB 0.089 63.211 63.200 -0.131 0.000 0.771 458 S HN 0.340 nan 8.310 nan 0.000 0.522 459 E N 0.395 120.530 120.200 -0.107 0.000 2.441 459 E HA 0.268 4.618 4.350 -0.001 0.000 0.212 459 E C 1.108 177.821 176.600 0.187 0.000 0.840 459 E CA 0.092 56.524 56.400 0.054 0.000 1.143 459 E CB 0.434 30.221 29.700 0.144 0.000 1.153 459 E HN 0.536 nan 8.360 nan 0.000 0.539 460 G N 1.077 109.979 108.800 0.171 0.000 2.616 460 G HA2 0.291 4.251 3.960 -0.001 0.000 0.268 460 G HA3 0.291 4.251 3.960 -0.001 0.000 0.268 460 G C -0.094 174.987 174.900 0.303 0.000 1.213 460 G CA -0.470 44.820 45.100 0.317 0.000 0.926 460 G HN -0.042 nan 8.290 nan 0.000 0.523 461 V N 1.039 121.117 119.914 0.272 0.000 2.385 461 V HA 0.477 4.596 4.120 -0.001 0.000 0.269 461 V C 0.918 177.069 176.094 0.094 0.000 1.043 461 V CA -0.632 61.773 62.300 0.175 0.000 0.906 461 V CB 0.464 32.345 31.823 0.096 0.000 0.995 461 V HN 0.937 nan 8.190 nan 0.000 0.467 462 A N 3.978 126.764 122.820 -0.057 0.000 2.409 462 A HA 0.450 4.770 4.320 -0.001 0.000 0.262 462 A C 1.267 178.657 177.584 -0.322 0.000 1.113 462 A CA 0.022 51.703 52.037 -0.594 0.000 0.790 462 A CB 0.234 18.950 19.000 -0.474 0.000 1.046 462 A HN 0.897 nan 8.150 nan 0.000 0.496 463 T N 1.091 115.428 114.554 -0.361 0.000 3.009 463 T HA 0.318 4.667 4.350 -0.001 0.000 0.258 463 T C 1.656 176.284 174.700 -0.121 0.000 1.063 463 T CA 1.058 63.054 62.100 -0.174 0.000 1.139 463 T CB -0.048 68.749 68.868 -0.118 0.000 0.890 463 T HN 2.018 nan 8.240 nan 0.000 0.471 464 G N 1.500 110.215 108.800 -0.142 0.000 2.225 464 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.254 464 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.254 464 G C 0.161 175.049 174.900 -0.020 0.000 0.988 464 G CA -0.133 44.931 45.100 -0.059 0.000 0.625 464 G HN 0.572 nan 8.290 nan 0.000 0.527 465 I N 1.809 122.366 120.570 -0.022 0.000 2.352 465 I HA 0.397 4.566 4.170 -0.001 0.000 0.290 465 I C 1.018 177.176 176.117 0.069 0.000 1.036 465 I CA -0.403 60.914 61.300 0.028 0.000 1.336 465 I CB 0.779 38.792 38.000 0.021 0.000 1.407 465 I HN 0.093 nan 8.210 nan 0.000 0.497 466 R N 4.586 125.147 120.500 0.102 0.000 2.782 466 R HA 0.393 4.733 4.340 -0.001 0.000 0.258 466 R C 0.523 176.985 176.300 0.271 0.000 1.055 466 R CA -0.636 55.554 56.100 0.150 0.000 1.065 466 R CB 1.159 31.501 30.300 0.069 0.000 1.172 466 R HN 0.503 nan 8.270 nan 0.000 0.510 467 Y N 0.744 121.063 120.300 0.033 0.000 2.114 467 Y HA -0.287 4.263 4.550 -0.001 0.000 0.284 467 Y C 2.336 178.256 175.900 0.034 0.000 1.143 467 Y CA 1.129 59.249 58.100 0.033 0.000 1.135 467 Y CB -0.323 38.155 38.460 0.030 0.000 0.980 467 Y HN 0.505 nan 8.280 nan 0.000 0.499 468 I N -0.636 120.052 120.570 0.198 0.000 2.236 468 I HA -0.316 3.853 4.170 -0.001 0.000 0.249 468 I C 1.445 177.617 176.117 0.092 0.000 1.102 468 I CA 1.809 63.173 61.300 0.106 0.000 1.365 468 I CB -0.651 37.385 38.000 0.060 0.000 1.051 468 I HN 0.084 nan 8.210 nan 0.000 0.420 469 D N 1.826 122.296 120.400 0.117 0.000 2.104 469 D HA -0.148 4.491 4.640 -0.001 0.000 0.194 469 D C 2.382 178.823 176.300 0.235 0.000 0.994 469 D CA 2.010 56.100 54.000 0.150 0.000 0.830 469 D CB -0.309 40.584 40.800 0.154 0.000 0.959 469 D HN 0.531 nan 8.370 nan 0.000 0.452 470 A N 0.215 123.142 122.820 0.179 0.000 1.929 470 A HA -0.033 4.286 4.320 -0.001 0.000 0.216 470 A C 2.325 179.991 177.584 0.136 0.000 1.176 470 A CA 0.667 52.799 52.037 0.159 0.000 0.628 470 A CB -0.717 18.323 19.000 0.067 0.000 0.816 470 A HN 0.175 nan 8.150 nan 0.000 0.444 471 L N -0.691 120.587 121.223 0.090 0.000 2.046 471 L HA -0.262 4.077 4.340 -0.001 0.000 0.208 471 L C 2.642 179.531 176.870 0.031 0.000 1.077 471 L CA 1.359 56.231 54.840 0.053 0.000 0.747 471 L CB -0.633 41.455 42.059 0.049 0.000 0.896 471 L HN 0.474 nan 8.230 nan 0.000 0.432 472 C N -1.033 118.269 119.300 0.004 0.000 2.422 472 C HA -0.149 4.311 4.460 -0.001 0.000 0.279 472 C C 2.582 177.469 174.990 -0.172 0.000 1.305 472 C CA 0.383 59.339 59.018 -0.103 0.000 1.757 472 C CB -1.053 26.580 27.740 -0.178 0.000 1.962 472 C HN 0.412 nan 8.230 nan 0.000 0.499 473 F N 1.278 121.188 119.950 -0.067 0.000 2.259 473 F HA -0.072 4.455 4.527 -0.001 0.000 0.298 473 F C 2.364 178.134 175.800 -0.049 0.000 1.088 473 F CA 1.471 59.421 58.000 -0.083 0.000 1.358 473 F CB -0.178 38.772 39.000 -0.084 0.000 1.040 473 F HN 0.041 nan 8.300 nan 0.000 0.505 474 K N 1.176 121.651 120.400 0.126 0.000 2.057 474 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 474 K C 1.765 178.381 176.600 0.028 0.000 1.049 474 K CA 1.574 57.900 56.287 0.066 0.000 0.931 474 K CB -0.585 31.939 32.500 0.041 0.000 0.714 474 K HN 0.246 nan 8.250 nan 0.000 0.440 475 I N 0.061 120.628 120.570 -0.004 0.000 2.142 475 I HA -0.277 3.892 4.170 -0.001 0.000 0.240 475 I C 1.833 177.929 176.117 -0.035 0.000 1.078 475 I CA 1.755 63.039 61.300 -0.026 0.000 1.343 475 I CB -0.462 37.508 38.000 -0.050 0.000 1.046 475 I HN 0.190 nan 8.210 nan 0.000 0.405 476 T N 0.024 114.533 114.554 -0.075 0.000 2.915 476 T HA -0.119 4.230 4.350 -0.001 0.000 0.269 476 T C 2.034 176.732 174.700 -0.003 0.000 1.071 476 T CA 1.444 63.495 62.100 -0.082 0.000 1.132 476 T CB -0.262 68.477 68.868 -0.215 0.000 0.878 476 T HN 0.533 nan 8.240 nan 0.000 0.479 477 S N 1.885 117.611 115.700 0.042 0.000 2.371 477 S HA -0.018 4.452 4.470 -0.001 0.000 0.224 477 S C 1.907 176.531 174.600 0.040 0.000 1.029 477 S CA 0.617 58.859 58.200 0.069 0.000 0.978 477 S CB -0.315 62.939 63.200 0.090 0.000 0.833 477 S HN 0.379 nan 8.310 nan 0.000 0.466 478 K N 0.786 121.201 120.400 0.025 0.000 2.362 478 K HA 0.157 4.477 4.320 -0.001 0.000 0.200 478 K C 1.890 178.497 176.600 0.011 0.000 1.046 478 K CA 0.643 56.939 56.287 0.016 0.000 0.952 478 K CB -0.382 32.124 32.500 0.009 0.000 0.753 478 K HN 0.411 nan 8.250 nan 0.000 0.466 479 L N 0.919 122.146 121.223 0.008 0.000 2.093 479 L HA -0.166 4.174 4.340 -0.001 0.000 0.208 479 L C 2.275 179.155 176.870 0.016 0.000 1.085 479 L CA 1.047 55.891 54.840 0.007 0.000 0.755 479 L CB -0.153 41.906 42.059 -0.000 0.000 0.904 479 L HN 0.197 nan 8.230 nan 0.000 0.435 480 E N -0.166 120.050 120.200 0.027 0.000 2.051 480 E HA -0.279 4.071 4.350 -0.001 0.000 0.192 480 E C 1.902 178.517 176.600 0.024 0.000 0.991 480 E CA 1.082 57.501 56.400 0.031 0.000 0.799 480 E CB -0.178 29.549 29.700 0.044 0.000 0.748 480 E HN 0.477 nan 8.360 nan 0.000 0.449 481 E N 1.357 121.571 120.200 0.022 0.000 2.097 481 E HA -0.148 4.201 4.350 -0.001 0.000 0.196 481 E C 0.842 177.450 176.600 0.013 0.000 1.000 481 E CA 0.842 57.252 56.400 0.017 0.000 0.804 481 E CB 0.056 29.765 29.700 0.016 0.000 0.740 481 E HN 0.085 nan 8.360 nan 0.000 0.454 503 I N 1.108 121.624 120.570 -0.090 0.000 4.219 503 I HA 0.135 4.305 4.170 -0.001 0.000 0.329 503 I C -0.016 176.069 176.117 -0.053 0.000 1.427 503 I CA 0.117 61.351 61.300 -0.110 0.000 1.151 503 I CB -0.038 37.819 38.000 -0.239 0.000 1.369 503 I HN 0.439 nan 8.210 nan 0.000 0.521 504 N N 1.009 119.691 118.700 -0.031 0.000 2.747 504 N HA -0.180 4.559 4.740 -0.001 0.000 0.249 504 N C -0.946 174.551 175.510 -0.022 0.000 1.107 504 N CA 0.974 54.018 53.050 -0.010 0.000 0.707 504 N CB -1.080 37.421 38.487 0.024 0.000 1.054 504 N HN 0.412 nan 8.380 nan 0.000 0.555 505 L N -0.557 120.644 121.223 -0.037 0.000 2.298 505 L HA 0.627 4.966 4.340 -0.001 0.000 0.268 505 L C 0.299 177.151 176.870 -0.029 0.000 1.010 505 L CA -0.843 53.975 54.840 -0.037 0.000 0.812 505 L CB 1.815 43.848 42.059 -0.042 0.000 1.331 505 L HN 0.113 nan 8.230 nan 0.000 0.450 506 K N 1.414 121.799 120.400 -0.025 0.000 2.584 506 K HA 0.383 4.702 4.320 -0.001 0.000 0.260 506 K C -2.134 174.458 176.600 -0.014 0.000 0.949 506 K CA -0.459 55.818 56.287 -0.018 0.000 0.888 506 K CB 1.556 34.044 32.500 -0.020 0.000 1.330 506 K HN 0.502 nan 8.250 nan 0.000 0.432 507 I N 2.617 123.183 120.570 -0.006 0.000 2.498 507 I HA 0.196 4.366 4.170 -0.001 0.000 0.301 507 I C -0.020 176.096 176.117 -0.002 0.000 0.984 507 I CA -0.827 60.472 61.300 -0.002 0.000 1.204 507 I CB 1.540 39.545 38.000 0.009 0.000 1.362 507 I HN 0.620 nan 8.210 nan 0.000 0.471 508 D N 3.767 124.165 120.400 -0.002 0.000 2.372 508 D HA 0.020 4.659 4.640 -0.001 0.000 0.243 508 D C 0.623 176.927 176.300 0.005 0.000 1.121 508 D CA -0.077 53.923 54.000 -0.001 0.000 0.898 508 D CB 0.817 41.615 40.800 -0.004 0.000 1.202 508 D HN 0.358 nan 8.370 nan 0.000 0.428 509 D N 1.134 121.537 120.400 0.004 0.000 2.144 509 D HA -0.117 4.523 4.640 -0.001 0.000 0.199 509 D C 2.073 178.382 176.300 0.014 0.000 0.984 509 D CA 0.648 54.653 54.000 0.008 0.000 0.834 509 D CB -0.019 40.784 40.800 0.006 0.000 0.955 509 D HN 0.413 nan 8.370 nan 0.000 0.465 510 I N 1.043 121.621 120.570 0.014 0.000 2.194 510 I HA -0.303 3.867 4.170 -0.001 0.000 0.246 510 I C 2.313 178.449 176.117 0.033 0.000 1.093 510 I CA 1.160 62.474 61.300 0.023 0.000 1.355 510 I CB -0.124 37.889 38.000 0.020 0.000 1.046 510 I HN -0.045 nan 8.210 nan 0.000 0.413 511 A N 0.119 122.955 122.820 0.027 0.000 2.015 511 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 511 A C 2.280 179.882 177.584 0.029 0.000 1.163 511 A CA 1.132 53.187 52.037 0.030 0.000 0.646 511 A CB -0.553 18.460 19.000 0.023 0.000 0.806 511 A HN 0.435 nan 8.150 nan 0.000 0.448 512 L N -0.680 120.558 121.223 0.024 0.000 2.072 512 L HA -0.104 4.235 4.340 -0.001 0.000 0.205 512 L C 2.427 179.312 176.870 0.026 0.000 1.079 512 L CA 1.518 56.372 54.840 0.024 0.000 0.752 512 L CB -0.235 41.835 42.059 0.018 0.000 0.906 512 L HN 0.290 nan 8.230 nan 0.000 0.436 513 K N -0.688 119.728 120.400 0.026 0.000 2.032 513 K HA -0.293 4.026 4.320 -0.001 0.000 0.209 513 K C 2.108 178.727 176.600 0.031 0.000 1.048 513 K CA 1.999 58.302 56.287 0.027 0.000 0.927 513 K CB -0.261 32.256 32.500 0.028 0.000 0.712 513 K HN 0.393 nan 8.250 nan 0.000 0.441 514 Q N 1.003 120.824 119.800 0.035 0.000 2.061 514 Q HA -0.179 4.161 4.340 -0.001 0.000 0.204 514 Q C 2.128 178.147 176.000 0.032 0.000 0.984 514 Q CA 1.502 57.326 55.803 0.036 0.000 0.846 514 Q CB -0.089 28.672 28.738 0.039 0.000 0.902 514 Q HN 0.300 nan 8.270 nan 0.000 0.421 515 I N 0.232 120.823 120.570 0.034 0.000 2.151 515 I HA -0.371 3.798 4.170 -0.001 0.000 0.243 515 I C 2.487 178.624 176.117 0.034 0.000 1.080 515 I CA 1.418 62.741 61.300 0.037 0.000 1.339 515 I CB -0.222 37.804 38.000 0.043 0.000 1.039 515 I HN 0.381 nan 8.210 nan 0.000 0.409 516 M N -0.548 119.070 119.600 0.030 0.000 2.123 516 M HA -0.147 4.333 4.480 -0.001 0.000 0.263 516 M C 2.475 178.789 176.300 0.023 0.000 1.069 516 M CA 1.562 56.877 55.300 0.026 0.000 1.133 516 M CB -0.407 32.207 32.600 0.023 0.000 1.356 516 M HN 0.123 nan 8.290 nan 0.000 0.415 517 S N 0.180 115.895 115.700 0.025 0.000 2.423 517 S HA -0.018 4.451 4.470 -0.001 0.000 0.231 517 S C 1.367 175.981 174.600 0.023 0.000 1.014 517 S CA 0.964 59.179 58.200 0.024 0.000 0.965 517 S CB -0.046 63.170 63.200 0.028 0.000 0.785 517 S HN 0.283 nan 8.310 nan 0.000 0.495 518 K N 1.690 122.104 120.400 0.023 0.000 2.576 518 K HA 0.290 4.609 4.320 -0.001 0.000 0.209 518 K C -0.131 176.478 176.600 0.015 0.000 1.049 518 K CA -0.205 56.093 56.287 0.019 0.000 1.140 518 K CB -0.211 32.300 32.500 0.017 0.000 0.871 518 K HN 0.227 nan 8.250 nan 0.000 0.479 519 N N 1.307 120.017 118.700 0.017 0.000 2.782 519 N HA -0.163 4.576 4.740 -0.001 0.000 0.251 519 N C -0.545 174.976 175.510 0.017 0.000 1.101 519 N CA 1.006 54.064 53.050 0.013 0.000 0.764 519 N CB -0.516 37.974 38.487 0.006 0.000 1.122 519 N HN 0.353 nan 8.380 nan 0.000 0.561 520 K N 0.453 120.870 120.400 0.029 0.000 2.185 520 K HA 0.619 4.938 4.320 -0.001 0.000 0.240 520 K C 0.550 177.189 176.600 0.064 0.000 0.983 520 K CA -0.682 55.633 56.287 0.046 0.000 0.873 520 K CB 1.848 34.380 32.500 0.053 0.000 1.118 520 K HN -0.176 nan 8.250 nan 0.000 0.441 521 V N 1.645 121.619 119.914 0.100 0.000 2.997 521 V HA 0.467 4.586 4.120 -0.001 0.000 0.311 521 V C 0.591 176.765 176.094 0.133 0.000 1.066 521 V CA -0.663 61.710 62.300 0.122 0.000 1.039 521 V CB 1.104 33.036 31.823 0.181 0.000 1.081 521 V HN 0.603 nan 8.190 nan 0.000 0.467 2275 ? N 0.000 9999.010 9999.000 0.023 0.000 0.000 2275 ? HA 0.000 9999.000 9999.000 -0.001 0.000 0.000 2275 ? CA 0.000 9999.010 9999.000 0.017 0.000 0.000 2275 ? CB 0.000 9999.000 9999.000 0.007 0.000 0.000 2275 ? HN 0.000 nan 9999.000 nan 0.000 0.000