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 2osy_1_B DATA FIRST_RESID 43 DATA SEQUENCE PSYLKDDDGR SLILRGFNTA SSAKSAPDGM PQFTEADLAR EYADMGTNFV DATA SEQUENCE RFLISWRSVE PAPGVYDQQY LDRVEDRVGW YAERGYKVML DMHQDVYSGA DATA SEQUENCE ITPEXXXXXG AGAIGNGAPA WATYMDGLPV EPQPRWELYY IQPGVMRAFD DATA SEQUENCE NFWNTTGKHP ELVEHYAKAW RAVADRFADN DAVVAYDLMN APFGGSLQGP DATA SEQUENCE AFEAGPLAAM YQRTTDAIRQ VDQDTWVCVA PQAIGVNQGL PSGLTKIDDP DATA SEQUENCE RAGQQRIAYC PHLYPLPXXX XXXXXGLART LTDVTIDAWR ANTAHTARVL DATA SEQUENCE GDVPIILGEF GLDTTLPGAR DYIERVYGTA REMGAGVSYW SSDPGPWGPY DATA SEQUENCE LPDGTQTLLV DTLNKPYPRA VAGTPTEWSS TSDRLQLTIE PDAAITAPTE DATA SEQUENCE IYLPEAGFPG DVHVEGADVV GWDRQSRLLT VRTPADSGNV TVTVTPAA 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.219 177.300 -0.134 0.000 1.155 43 P CA 0.000 63.051 63.100 -0.082 0.000 0.800 43 P CB 0.000 31.668 31.700 -0.053 0.000 0.726 44 S N 0.892 116.428 115.700 -0.274 0.000 2.537 44 S HA 0.813 5.282 4.470 -0.002 0.000 0.301 44 S C -1.192 173.126 174.600 -0.470 0.000 1.092 44 S CA -0.466 57.615 58.200 -0.198 0.000 1.048 44 S CB 0.668 63.826 63.200 -0.070 0.000 1.053 44 S HN 0.351 nan 8.310 nan 0.000 0.501 45 Y N 0.948 121.232 120.300 -0.027 0.000 2.499 45 Y HA 0.520 5.069 4.550 -0.002 0.000 0.347 45 Y C -0.322 175.447 175.900 -0.218 0.000 0.987 45 Y CA -1.096 56.937 58.100 -0.112 0.000 1.044 45 Y CB 0.735 39.144 38.460 -0.085 0.000 1.245 45 Y HN 0.382 nan 8.280 nan 0.000 0.461 46 L N 2.834 123.848 121.223 -0.348 0.000 2.452 46 L HA 0.265 4.603 4.340 -0.002 0.000 0.267 46 L C -0.216 176.378 176.870 -0.461 0.000 1.188 46 L CA 0.231 54.497 54.840 -0.958 0.000 0.821 46 L CB 0.231 41.578 42.059 -1.187 0.000 1.102 46 L HN 0.538 nan 8.230 nan 0.000 0.470 47 K N 0.638 120.797 120.400 -0.402 0.000 2.385 47 K HA 0.434 4.753 4.320 -0.002 0.000 0.248 47 K C -1.176 175.461 176.600 0.063 0.000 0.955 47 K CA -1.016 55.266 56.287 -0.008 0.000 0.816 47 K CB 1.815 34.421 32.500 0.176 0.000 1.250 47 K HN 0.637 nan 8.250 nan 0.000 0.434 48 D N -0.417 120.014 120.400 0.050 0.000 2.451 48 D HA 0.050 4.689 4.640 -0.002 0.000 0.259 48 D C 0.268 176.627 176.300 0.098 0.000 1.201 48 D CA -0.296 53.748 54.000 0.074 0.000 1.028 48 D CB 0.452 41.273 40.800 0.035 0.000 1.095 48 D HN 0.325 nan 8.370 nan 0.000 0.539 49 D N -1.023 119.427 120.400 0.084 0.000 2.263 49 D HA -0.101 4.538 4.640 -0.002 0.000 0.208 49 D C 0.518 176.850 176.300 0.052 0.000 0.971 49 D CA 0.873 54.916 54.000 0.071 0.000 0.867 49 D CB -0.046 40.790 40.800 0.060 0.000 0.929 49 D HN 0.411 nan 8.370 nan 0.000 0.492 50 D N -0.834 119.591 120.400 0.041 0.000 2.339 50 D HA 0.116 4.755 4.640 -0.002 0.000 0.217 50 D C 1.470 177.786 176.300 0.027 0.000 1.050 50 D CA 0.552 54.568 54.000 0.027 0.000 0.856 50 D CB 0.733 41.541 40.800 0.014 0.000 0.922 50 D HN 0.232 nan 8.370 nan 0.000 0.518 51 G N 1.737 110.564 108.800 0.043 0.000 2.143 51 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.249 51 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.249 51 G C 0.284 175.198 174.900 0.024 0.000 0.981 51 G CA -0.345 44.783 45.100 0.048 0.000 0.665 51 G HN 0.273 nan 8.290 nan 0.000 0.528 52 R N 0.625 121.127 120.500 0.003 0.000 2.410 52 R HA 0.516 4.855 4.340 -0.002 0.000 0.288 52 R C 0.251 176.516 176.300 -0.057 0.000 1.051 52 R CA -0.121 55.956 56.100 -0.038 0.000 1.021 52 R CB 0.862 31.132 30.300 -0.051 0.000 1.032 52 R HN 0.206 nan 8.270 nan 0.000 0.481 53 S N 3.011 118.641 115.700 -0.116 0.000 2.528 53 S HA 0.209 4.678 4.470 -0.002 0.000 0.277 53 S C 0.061 174.545 174.600 -0.193 0.000 1.297 53 S CA -0.499 57.598 58.200 -0.172 0.000 1.052 53 S CB 0.461 63.422 63.200 -0.398 0.000 0.917 53 S HN 0.317 nan 8.310 nan 0.000 0.492 54 L N 3.836 124.990 121.223 -0.115 0.000 2.282 54 L HA 0.496 4.835 4.340 -0.002 0.000 0.288 54 L C -0.442 176.416 176.870 -0.021 0.000 1.033 54 L CA -0.346 54.439 54.840 -0.092 0.000 0.807 54 L CB 0.796 42.783 42.059 -0.119 0.000 1.209 54 L HN 0.540 nan 8.230 nan 0.000 0.423 55 I N 5.046 125.605 120.570 -0.018 0.000 2.307 55 I HA 0.282 4.451 4.170 -0.002 0.000 0.289 55 I C -0.384 175.783 176.117 0.082 0.000 1.021 55 I CA -0.254 61.093 61.300 0.077 0.000 1.224 55 I CB 1.029 39.066 38.000 0.062 0.000 1.376 55 I HN 0.389 nan 8.210 nan 0.000 0.470 56 L N 7.319 128.514 121.223 -0.046 0.000 2.275 56 L HA 0.570 4.909 4.340 -0.002 0.000 0.288 56 L C -0.120 176.729 176.870 -0.034 0.000 1.046 56 L CA -0.659 54.080 54.840 -0.167 0.000 0.805 56 L CB 0.732 42.332 42.059 -0.766 0.000 1.193 56 L HN 0.459 nan 8.230 nan 0.000 0.426 57 R N 2.828 123.400 120.500 0.120 0.000 2.510 57 R HA 0.735 5.074 4.340 -0.002 0.000 0.294 57 R C -0.354 176.086 176.300 0.232 0.000 1.056 57 R CA -0.523 55.627 56.100 0.083 0.000 0.918 57 R CB 1.939 32.032 30.300 -0.346 0.000 1.187 57 R HN 0.868 nan 8.270 nan 0.000 0.437 58 G N 1.568 110.517 108.800 0.248 0.000 2.500 58 G HA2 0.531 4.490 3.960 -0.002 0.000 0.299 58 G HA3 0.531 4.490 3.960 -0.002 0.000 0.299 58 G C -1.680 173.151 174.900 -0.116 0.000 1.242 58 G CA -0.452 44.750 45.100 0.169 0.000 0.859 58 G HN 0.190 nan 8.290 nan 0.000 0.481 59 F N 0.316 120.370 119.950 0.174 0.000 2.598 59 F HA 0.497 5.023 4.527 -0.002 0.000 0.327 59 F C 0.482 176.253 175.800 -0.048 0.000 1.057 59 F CA -0.962 57.101 58.000 0.106 0.000 0.957 59 F CB 1.953 40.991 39.000 0.063 0.000 1.278 59 F HN 0.118 nan 8.300 nan 0.000 0.484 60 N N 0.974 119.760 118.700 0.143 0.000 2.430 60 N HA 0.227 4.966 4.740 -0.002 0.000 0.265 60 N C -1.115 174.231 175.510 -0.274 0.000 1.100 60 N CA 0.323 53.334 53.050 -0.064 0.000 0.961 60 N CB 1.142 39.608 38.487 -0.036 0.000 1.075 60 N HN 0.498 nan 8.380 nan 0.000 0.478 61 T N 1.372 115.719 114.554 -0.345 0.000 2.906 61 T HA 0.614 4.963 4.350 -0.002 0.000 0.302 61 T C -0.660 173.658 174.700 -0.636 0.000 1.002 61 T CA -0.569 61.223 62.100 -0.514 0.000 0.988 61 T CB 1.335 69.851 68.868 -0.587 0.000 0.972 61 T HN 0.581 nan 8.240 nan 0.000 0.447 62 A N 1.574 124.046 122.820 -0.580 0.000 2.594 62 A HA 0.790 5.109 4.320 -0.002 0.000 0.291 62 A C 1.119 178.444 177.584 -0.431 0.000 1.105 62 A CA -0.551 51.185 52.037 -0.501 0.000 0.694 62 A CB 1.286 20.064 19.000 -0.370 0.000 1.291 62 A HN 0.561 nan 8.150 nan 0.000 0.410 63 S N 0.028 115.462 115.700 -0.443 0.000 2.423 63 S HA -0.142 4.326 4.470 -0.002 0.000 0.231 63 S C 2.065 176.553 174.600 -0.186 0.000 1.014 63 S CA 2.386 60.435 58.200 -0.252 0.000 0.965 63 S CB -0.536 62.585 63.200 -0.132 0.000 0.785 63 S HN 1.629 nan 8.310 nan 0.000 0.495 64 S N 1.543 117.136 115.700 -0.179 0.000 2.420 64 S HA -0.083 4.386 4.470 -0.002 0.000 0.237 64 S C 1.981 176.516 174.600 -0.110 0.000 1.023 64 S CA 1.131 59.260 58.200 -0.119 0.000 0.991 64 S CB -0.854 62.298 63.200 -0.079 0.000 0.792 64 S HN 0.650 nan 8.310 nan 0.000 0.488 65 A N 2.105 124.835 122.820 -0.150 0.000 2.019 65 A HA -0.076 4.243 4.320 -0.002 0.000 0.219 65 A C 2.222 179.742 177.584 -0.107 0.000 1.164 65 A CA 1.573 53.532 52.037 -0.131 0.000 0.644 65 A CB -0.602 18.266 19.000 -0.219 0.000 0.805 65 A HN 0.645 nan 8.150 nan 0.000 0.449 66 K N 0.250 120.576 120.400 -0.122 0.000 2.063 66 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 66 K C 1.979 178.518 176.600 -0.101 0.000 1.048 66 K CA 1.747 57.974 56.287 -0.100 0.000 0.928 66 K CB -0.164 32.277 32.500 -0.098 0.000 0.713 66 K HN 0.655 nan 8.250 nan 0.000 0.442 67 S N -0.541 115.100 115.700 -0.099 0.000 2.540 67 S HA 0.293 4.762 4.470 -0.002 0.000 0.218 67 S C 0.479 175.033 174.600 -0.076 0.000 0.977 67 S CA -0.567 57.576 58.200 -0.095 0.000 0.918 67 S CB 0.577 63.719 63.200 -0.096 0.000 0.806 67 S HN 0.171 nan 8.310 nan 0.000 0.496 68 A N 3.044 125.826 122.820 -0.064 0.000 2.354 68 A HA 0.611 4.930 4.320 -0.002 0.000 0.281 68 A C -1.176 176.384 177.584 -0.040 0.000 1.174 68 A CA -1.570 50.444 52.037 -0.039 0.000 0.828 68 A CB 0.228 19.218 19.000 -0.015 0.000 1.099 68 A HN 0.217 nan 8.150 nan 0.000 0.516 69 P HA -0.216 nan 4.420 nan 0.000 0.216 69 P C 0.784 178.067 177.300 -0.029 0.000 1.154 69 P CA 1.875 64.951 63.100 -0.041 0.000 0.865 69 P CB 0.118 31.801 31.700 -0.028 0.000 0.789 70 D N -1.950 118.456 120.400 0.011 0.000 2.349 70 D HA 0.057 4.696 4.640 -0.002 0.000 0.224 70 D C 1.371 177.740 176.300 0.115 0.000 1.029 70 D CA 0.697 54.733 54.000 0.060 0.000 0.879 70 D CB -0.944 39.905 40.800 0.081 0.000 0.906 70 D HN 0.260 nan 8.370 nan 0.000 0.528 71 G N -0.175 108.655 108.800 0.049 0.000 2.179 71 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.260 71 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.260 71 G C 0.144 175.161 174.900 0.195 0.000 0.977 71 G CA 0.501 45.650 45.100 0.083 0.000 0.641 71 G HN 0.284 nan 8.290 nan 0.000 0.533 72 M N 1.214 120.901 119.600 0.145 0.000 2.472 72 M HA 0.438 4.917 4.480 -0.002 0.000 0.331 72 M C -2.181 174.153 176.300 0.057 0.000 1.170 72 M CA -2.676 52.706 55.300 0.136 0.000 1.009 72 M CB 1.178 33.873 32.600 0.159 0.000 1.672 72 M HN -0.009 nan 8.290 nan 0.000 0.453 73 P HA 0.130 nan 4.420 nan 0.000 0.274 73 P C -1.023 176.348 177.300 0.118 0.000 1.237 73 P CA -0.245 62.855 63.100 -0.000 0.000 0.793 73 P CB 0.450 32.096 31.700 -0.089 0.000 0.977 74 Q N 1.283 121.136 119.800 0.088 0.000 3.026 74 Q HA 0.294 4.633 4.340 -0.002 0.000 0.258 74 Q C -1.011 175.110 176.000 0.201 0.000 1.388 74 Q CA 0.199 56.069 55.803 0.112 0.000 1.000 74 Q CB -0.636 28.130 28.738 0.046 0.000 1.634 74 Q HN 0.385 nan 8.270 nan 0.000 0.571 75 F N 0.788 120.784 119.950 0.076 0.000 2.607 75 F HA 0.259 4.785 4.527 -0.002 0.000 0.322 75 F C -0.281 175.651 175.800 0.220 0.000 1.176 75 F CA -0.608 57.453 58.000 0.102 0.000 0.977 75 F CB 1.425 40.500 39.000 0.126 0.000 1.242 75 F HN 0.136 nan 8.300 nan 0.000 0.465 76 T N 0.590 114.965 114.554 -0.298 0.000 2.923 76 T HA 0.307 4.656 4.350 -0.002 0.000 0.281 76 T C 0.867 175.056 174.700 -0.851 0.000 0.995 76 T CA -0.331 61.539 62.100 -0.383 0.000 0.985 76 T CB 1.651 70.306 68.868 -0.354 0.000 1.114 76 T HN 0.804 nan 8.240 nan 0.000 0.548 77 E N 0.011 119.400 120.200 -1.352 0.000 2.204 77 E HA -0.081 4.268 4.350 -0.002 0.000 0.195 77 E C 2.166 178.340 176.600 -0.711 0.000 0.990 77 E CA 1.044 56.646 56.400 -1.329 0.000 0.821 77 E CB -0.495 28.241 29.700 -1.605 0.000 0.750 77 E HN 0.764 nan 8.360 nan 0.000 0.477 78 A N 0.966 123.440 122.820 -0.577 0.000 1.929 78 A HA -0.161 4.157 4.320 -0.002 0.000 0.216 78 A C 1.719 179.050 177.584 -0.422 0.000 1.176 78 A CA 1.484 53.279 52.037 -0.404 0.000 0.628 78 A CB -0.288 18.522 19.000 -0.317 0.000 0.816 78 A HN 0.211 nan 8.150 nan 0.000 0.444 79 D N -0.305 119.748 120.400 -0.579 0.000 2.123 79 D HA -0.141 4.498 4.640 -0.002 0.000 0.196 79 D C 1.794 177.763 176.300 -0.551 0.000 0.992 79 D CA 1.200 54.800 54.000 -0.667 0.000 0.833 79 D CB -0.348 39.819 40.800 -1.054 0.000 0.954 79 D HN 0.348 nan 8.370 nan 0.000 0.455 80 L N 0.636 121.494 121.223 -0.608 0.000 2.093 80 L HA -0.013 4.326 4.340 -0.002 0.000 0.208 80 L C 2.075 178.921 176.870 -0.040 0.000 1.085 80 L CA 1.505 56.237 54.840 -0.181 0.000 0.755 80 L CB -0.623 41.301 42.059 -0.224 0.000 0.904 80 L HN -0.033 nan 8.230 nan 0.000 0.435 81 A N -0.495 122.249 122.820 -0.127 0.000 1.930 81 A HA -0.230 4.089 4.320 -0.002 0.000 0.217 81 A C 2.523 180.133 177.584 0.043 0.000 1.175 81 A CA 1.676 53.705 52.037 -0.013 0.000 0.627 81 A CB -0.613 18.331 19.000 -0.092 0.000 0.815 81 A HN 0.495 nan 8.150 nan 0.000 0.443 82 R N -0.170 120.298 120.500 -0.053 0.000 2.073 82 R HA -0.178 4.161 4.340 -0.002 0.000 0.234 82 R C 2.220 178.584 176.300 0.107 0.000 1.134 82 R CA 1.768 57.847 56.100 -0.036 0.000 0.952 82 R CB -0.324 29.843 30.300 -0.222 0.000 0.850 82 R HN 0.715 nan 8.270 nan 0.000 0.433 83 E N -0.687 119.611 120.200 0.163 0.000 2.058 83 E HA -0.274 4.075 4.350 -0.002 0.000 0.194 83 E C 1.766 178.568 176.600 0.336 0.000 0.997 83 E CA 1.494 58.090 56.400 0.326 0.000 0.801 83 E CB -0.279 29.660 29.700 0.399 0.000 0.746 83 E HN 0.442 nan 8.360 nan 0.000 0.450 84 Y N 0.657 121.112 120.300 0.260 0.000 2.163 84 Y HA -0.145 4.404 4.550 -0.002 0.000 0.288 84 Y C 2.138 178.129 175.900 0.152 0.000 1.136 84 Y CA 1.706 59.952 58.100 0.243 0.000 1.147 84 Y CB -0.655 37.966 38.460 0.269 0.000 0.987 84 Y HN 0.152 nan 8.280 nan 0.000 0.509 85 A N -0.019 122.867 122.820 0.109 0.000 1.908 85 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 85 A C 1.850 179.455 177.584 0.035 0.000 1.181 85 A CA 2.214 54.282 52.037 0.051 0.000 0.627 85 A CB -0.770 18.287 19.000 0.094 0.000 0.818 85 A HN 0.531 nan 8.150 nan 0.000 0.445 86 D N -1.561 118.895 120.400 0.094 0.000 2.213 86 D HA 0.072 4.711 4.640 -0.002 0.000 0.205 86 D C 1.616 177.978 176.300 0.103 0.000 0.961 86 D CA 1.145 55.223 54.000 0.131 0.000 0.853 86 D CB 0.051 40.992 40.800 0.235 0.000 0.967 86 D HN 0.499 nan 8.370 nan 0.000 0.496 87 M N -1.915 117.713 119.600 0.047 0.000 2.231 87 M HA 0.233 4.712 4.480 -0.002 0.000 0.347 87 M C 0.730 176.866 176.300 -0.274 0.000 0.901 87 M CA 0.149 55.459 55.300 0.016 0.000 1.064 87 M CB 2.193 34.868 32.600 0.124 0.000 1.861 87 M HN -0.022 nan 8.290 nan 0.000 0.638 88 G N 2.916 111.353 108.800 -0.606 0.000 2.305 88 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.287 88 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.287 88 G C 0.139 174.770 174.900 -0.448 0.000 1.036 88 G CA 0.568 44.940 45.100 -1.213 0.000 0.887 88 G HN 0.523 nan 8.290 nan 0.000 0.505 89 T N -1.532 113.016 114.554 -0.011 0.000 2.900 89 T HA 0.449 4.798 4.350 -0.002 0.000 0.307 89 T C 1.042 175.709 174.700 -0.055 0.000 1.065 89 T CA 0.249 62.456 62.100 0.178 0.000 1.105 89 T CB 1.504 70.640 68.868 0.446 0.000 0.979 89 T HN 0.777 nan 8.240 nan 0.000 0.544 90 N N -0.188 118.544 118.700 0.053 0.000 2.160 90 N HA 0.154 4.893 4.740 -0.002 0.000 0.226 90 N C -0.872 174.790 175.510 0.254 0.000 1.256 90 N CA -0.581 52.398 53.050 -0.119 0.000 0.890 90 N CB 0.246 38.789 38.487 0.093 0.000 1.116 90 N HN 0.570 nan 8.380 nan 0.000 0.517 91 F N 0.471 120.601 119.950 0.301 0.000 2.601 91 F HA 0.703 5.229 4.527 -0.002 0.000 0.309 91 F C -1.608 174.409 175.800 0.361 0.000 1.089 91 F CA -1.297 56.882 58.000 0.299 0.000 0.940 91 F CB 1.921 41.019 39.000 0.163 0.000 1.273 91 F HN -0.174 nan 8.300 nan 0.000 0.450 92 V N 5.912 125.543 119.914 -0.472 0.000 2.841 92 V HA 0.598 4.717 4.120 -0.002 0.000 0.310 92 V C -1.407 174.129 176.094 -0.929 0.000 1.090 92 V CA -0.786 61.151 62.300 -0.605 0.000 0.930 92 V CB 2.127 33.538 31.823 -0.686 0.000 1.014 92 V HN 0.862 nan 8.190 nan 0.000 0.425 93 R N 5.037 125.188 120.500 -0.583 0.000 2.280 93 R HA 0.381 4.720 4.340 -0.002 0.000 0.326 93 R C -1.485 174.737 176.300 -0.130 0.000 1.080 93 R CA -0.481 55.449 56.100 -0.284 0.000 1.002 93 R CB 0.560 30.816 30.300 -0.074 0.000 1.136 93 R HN 0.653 nan 8.270 nan 0.000 0.509 94 F N 5.243 125.046 119.950 -0.246 0.000 2.424 94 F HA 0.277 4.803 4.527 -0.002 0.000 0.356 94 F C -0.695 175.058 175.800 -0.080 0.000 1.110 94 F CA -0.709 57.160 58.000 -0.218 0.000 1.161 94 F CB 0.625 39.448 39.000 -0.296 0.000 1.115 94 F HN 0.363 nan 8.300 nan 0.000 0.507 95 L N 7.927 128.838 121.223 -0.519 0.000 2.361 95 L HA 0.297 4.636 4.340 -0.002 0.000 0.278 95 L C 0.236 176.995 176.870 -0.185 0.000 1.113 95 L CA 0.212 54.902 54.840 -0.250 0.000 0.849 95 L CB 0.266 42.131 42.059 -0.324 0.000 1.155 95 L HN 0.517 nan 8.230 nan 0.000 0.452 96 I N -0.149 120.462 120.570 0.069 0.000 3.237 96 I HA 0.942 5.111 4.170 -0.002 0.000 0.308 96 I C -0.279 175.905 176.117 0.112 0.000 1.093 96 I CA -0.669 60.733 61.300 0.170 0.000 1.001 96 I CB 2.346 40.457 38.000 0.185 0.000 1.245 96 I HN 0.550 nan 8.210 nan 0.000 0.485 97 S N 0.236 115.981 115.700 0.075 0.000 2.541 97 S HA 0.246 4.715 4.470 -0.002 0.000 0.271 97 S C -0.321 174.281 174.600 0.003 0.000 1.133 97 S CA -0.730 57.478 58.200 0.012 0.000 0.876 97 S CB 1.440 64.610 63.200 -0.050 0.000 1.105 97 S HN 0.969 nan 8.310 nan 0.000 0.470 98 W N 3.375 124.557 121.300 -0.196 0.000 2.342 98 W HA -0.138 4.521 4.660 -0.002 0.000 0.297 98 W C 2.136 178.543 176.519 -0.187 0.000 1.213 98 W CA 1.594 58.819 57.345 -0.200 0.000 1.251 98 W CB -0.555 28.806 29.460 -0.165 0.000 1.136 98 W HN 0.951 nan 8.180 nan 0.000 0.526 99 R N -0.472 119.934 120.500 -0.156 0.000 2.148 99 R HA -0.033 4.306 4.340 -0.002 0.000 0.227 99 R C 2.048 178.205 176.300 -0.239 0.000 1.103 99 R CA 2.056 57.977 56.100 -0.298 0.000 0.983 99 R CB -1.294 28.819 30.300 -0.311 0.000 0.874 99 R HN -0.070 nan 8.270 nan 0.000 0.451 100 S N 0.222 115.725 115.700 -0.327 0.000 2.388 100 S HA 0.044 4.513 4.470 -0.002 0.000 0.223 100 S C 1.929 176.269 174.600 -0.434 0.000 1.034 100 S CA 0.834 58.648 58.200 -0.644 0.000 0.963 100 S CB -0.087 62.276 63.200 -1.395 0.000 0.827 100 S HN 0.124 nan 8.310 nan 0.000 0.481 101 V N 1.224 121.058 119.914 -0.134 0.000 2.261 101 V HA -0.079 4.039 4.120 -0.002 0.000 0.246 101 V C 1.363 177.629 176.094 0.288 0.000 1.047 101 V CA 1.436 63.842 62.300 0.176 0.000 1.015 101 V CB -0.267 31.632 31.823 0.128 0.000 0.642 101 V HN 0.475 nan 8.190 nan 0.000 0.446 102 E N 0.563 120.947 120.200 0.308 0.000 3.568 102 E HA 0.180 4.529 4.350 -0.002 0.000 0.213 102 E C -2.029 174.739 176.600 0.281 0.000 1.197 102 E CA -1.569 55.077 56.400 0.409 0.000 1.126 102 E CB 1.335 31.469 29.700 0.724 0.000 1.285 102 E HN 0.347 nan 8.360 nan 0.000 0.418 103 P HA 0.048 nan 4.420 nan 0.000 0.233 103 P C -0.103 177.315 177.300 0.196 0.000 1.167 103 P CA 0.430 63.593 63.100 0.105 0.000 0.770 103 P CB 0.409 32.113 31.700 0.007 0.000 0.837 104 A N 0.007 122.872 122.820 0.076 0.000 2.475 104 A HA 0.674 4.992 4.320 -0.002 0.000 0.301 104 A C -2.983 174.233 177.584 -0.612 0.000 1.059 104 A CA -2.154 49.725 52.037 -0.262 0.000 0.710 104 A CB 0.904 19.787 19.000 -0.195 0.000 1.288 104 A HN -0.225 nan 8.150 nan 0.000 0.408 105 P HA 0.303 nan 4.420 nan 0.000 0.266 105 P C 0.946 177.972 177.300 -0.457 0.000 1.215 105 P CA 1.866 64.208 63.100 -1.263 0.000 0.763 105 P CB 0.645 31.523 31.700 -1.371 0.000 0.806 106 G N 1.807 110.476 108.800 -0.217 0.000 2.159 106 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.256 106 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.256 106 G C -0.166 174.431 174.900 -0.505 0.000 0.977 106 G CA -0.130 44.820 45.100 -0.250 0.000 0.652 106 G HN 0.528 nan 8.290 nan 0.000 0.531 107 V N 1.283 120.911 119.914 -0.476 0.000 2.409 107 V HA 0.568 4.687 4.120 -0.002 0.000 0.290 107 V C -0.479 175.449 176.094 -0.277 0.000 1.017 107 V CA -1.299 60.770 62.300 -0.385 0.000 0.841 107 V CB 1.000 32.711 31.823 -0.187 0.000 1.003 107 V HN 0.238 nan 8.190 nan 0.000 0.426 108 Y N 1.724 122.070 120.300 0.077 0.000 2.308 108 Y HA 0.432 4.981 4.550 -0.002 0.000 0.329 108 Y C 0.565 176.516 175.900 0.086 0.000 1.111 108 Y CA -1.534 56.624 58.100 0.098 0.000 1.179 108 Y CB 0.668 39.186 38.460 0.097 0.000 1.201 108 Y HN 0.539 nan 8.280 nan 0.000 0.483 109 D N 2.972 123.533 120.400 0.268 0.000 2.422 109 D HA 0.054 4.693 4.640 -0.002 0.000 0.227 109 D C 0.533 176.964 176.300 0.218 0.000 1.190 109 D CA 0.045 54.166 54.000 0.203 0.000 0.905 109 D CB 0.707 41.615 40.800 0.181 0.000 1.034 109 D HN 0.535 nan 8.370 nan 0.000 0.507 110 Q N 2.231 122.120 119.800 0.149 0.000 2.230 110 Q HA -0.090 4.249 4.340 -0.002 0.000 0.202 110 Q C 1.526 177.570 176.000 0.074 0.000 0.963 110 Q CA 0.778 56.640 55.803 0.099 0.000 0.866 110 Q CB 0.177 28.955 28.738 0.067 0.000 0.931 110 Q HN 0.675 nan 8.270 nan 0.000 0.452 111 Q N -0.502 119.353 119.800 0.091 0.000 2.124 111 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 111 Q C 1.808 177.876 176.000 0.112 0.000 0.977 111 Q CA 1.306 57.158 55.803 0.082 0.000 0.850 111 Q CB -0.181 28.607 28.738 0.082 0.000 0.901 111 Q HN 0.384 nan 8.270 nan 0.000 0.429 112 Y N 1.272 121.600 120.300 0.047 0.000 2.133 112 Y HA -0.167 4.381 4.550 -0.002 0.000 0.287 112 Y C 1.786 177.731 175.900 0.075 0.000 1.134 112 Y CA 1.264 59.398 58.100 0.057 0.000 1.133 112 Y CB -0.400 38.097 38.460 0.061 0.000 0.987 112 Y HN -0.021 nan 8.280 nan 0.000 0.502 113 L N 0.246 121.400 121.223 -0.115 0.000 2.187 113 L HA -0.239 4.100 4.340 -0.002 0.000 0.213 113 L C 1.906 178.707 176.870 -0.114 0.000 1.100 113 L CA 1.431 56.189 54.840 -0.136 0.000 0.765 113 L CB -0.617 41.436 42.059 -0.009 0.000 0.904 113 L HN 0.247 nan 8.230 nan 0.000 0.437 114 D N -0.067 120.284 120.400 -0.082 0.000 2.123 114 D HA -0.108 4.531 4.640 -0.002 0.000 0.200 114 D C 2.358 178.608 176.300 -0.082 0.000 0.976 114 D CA 0.936 54.894 54.000 -0.071 0.000 0.831 114 D CB -0.068 40.713 40.800 -0.031 0.000 0.974 114 D HN 0.245 nan 8.370 nan 0.000 0.469 115 R N 0.480 120.925 120.500 -0.091 0.000 2.073 115 R HA -0.076 4.263 4.340 -0.002 0.000 0.234 115 R C 2.402 178.588 176.300 -0.189 0.000 1.134 115 R CA 0.782 56.822 56.100 -0.101 0.000 0.952 115 R CB -0.591 29.692 30.300 -0.029 0.000 0.850 115 R HN 0.093 nan 8.270 nan 0.000 0.433 116 V N 1.364 121.120 119.914 -0.263 0.000 2.332 116 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 116 V C 2.369 178.353 176.094 -0.184 0.000 1.055 116 V CA 2.156 64.296 62.300 -0.266 0.000 1.038 116 V CB -0.541 31.121 31.823 -0.269 0.000 0.651 116 V HN 0.438 nan 8.190 nan 0.000 0.450 117 E N 0.100 120.311 120.200 0.017 0.000 2.107 117 E HA -0.278 4.071 4.350 -0.002 0.000 0.191 117 E C 1.957 178.500 176.600 -0.094 0.000 0.982 117 E CA 1.392 57.844 56.400 0.087 0.000 0.809 117 E CB -0.161 29.528 29.700 -0.017 0.000 0.756 117 E HN 0.673 nan 8.360 nan 0.000 0.459 118 D N -0.019 120.282 120.400 -0.166 0.000 2.116 118 D HA -0.200 4.439 4.640 -0.002 0.000 0.193 118 D C 2.001 177.930 176.300 -0.618 0.000 0.998 118 D CA 1.371 55.231 54.000 -0.233 0.000 0.836 118 D CB 0.100 40.808 40.800 -0.154 0.000 0.951 118 D HN -0.001 nan 8.370 nan 0.000 0.449 119 R N -0.377 119.638 120.500 -0.808 0.000 2.073 119 R HA 0.050 4.389 4.340 -0.002 0.000 0.229 119 R C 2.438 178.374 176.300 -0.607 0.000 1.120 119 R CA 0.584 55.944 56.100 -1.233 0.000 0.967 119 R CB -0.793 28.933 30.300 -0.955 0.000 0.862 119 R HN 0.124 nan 8.270 nan 0.000 0.436 120 V N 0.193 119.850 119.914 -0.428 0.000 2.469 120 V HA -0.201 3.918 4.120 -0.002 0.000 0.251 120 V C 2.199 178.301 176.094 0.015 0.000 1.064 120 V CA 2.102 64.309 62.300 -0.156 0.000 1.066 120 V CB -1.057 30.685 31.823 -0.136 0.000 0.667 120 V HN 0.554 nan 8.190 nan 0.000 0.461 121 G N -0.864 107.906 108.800 -0.049 0.000 2.422 121 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.218 121 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.218 121 G C 1.207 176.211 174.900 0.174 0.000 1.146 121 G CA 0.791 45.926 45.100 0.057 0.000 0.769 121 G HN 0.542 nan 8.290 nan 0.000 0.547 122 W N 0.262 121.532 121.300 -0.050 0.000 2.358 122 W HA 0.042 4.701 4.660 -0.002 0.000 0.303 122 W C 2.262 178.655 176.519 -0.209 0.000 1.208 122 W CA 0.267 57.514 57.345 -0.163 0.000 1.274 122 W CB -1.519 27.767 29.460 -0.290 0.000 1.138 122 W HN 0.273 nan 8.180 nan 0.000 0.515 123 Y N 0.621 121.004 120.300 0.138 0.000 2.145 123 Y HA -0.129 4.420 4.550 -0.002 0.000 0.286 123 Y C 2.720 178.727 175.900 0.178 0.000 1.145 123 Y CA 2.139 60.266 58.100 0.045 0.000 1.148 123 Y CB -1.432 36.999 38.460 -0.049 0.000 0.981 123 Y HN -0.087 nan 8.280 nan 0.000 0.507 124 A N -0.088 122.894 122.820 0.270 0.000 1.933 124 A HA -0.250 4.069 4.320 -0.002 0.000 0.218 124 A C 2.138 179.813 177.584 0.152 0.000 1.175 124 A CA 1.809 53.967 52.037 0.200 0.000 0.628 124 A CB -0.752 18.335 19.000 0.146 0.000 0.814 124 A HN 0.539 nan 8.150 nan 0.000 0.444 125 E N -0.369 119.908 120.200 0.128 0.000 2.265 125 E HA -0.146 4.203 4.350 -0.002 0.000 0.196 125 E C 1.387 178.012 176.600 0.042 0.000 0.996 125 E CA 0.759 57.203 56.400 0.074 0.000 0.832 125 E CB -0.005 29.731 29.700 0.061 0.000 0.756 125 E HN 0.582 nan 8.360 nan 0.000 0.491 126 R N -1.279 119.273 120.500 0.087 0.000 2.507 126 R HA 0.174 4.513 4.340 -0.002 0.000 0.298 126 R C 0.771 177.052 176.300 -0.032 0.000 0.999 126 R CA 0.434 56.528 56.100 -0.009 0.000 1.082 126 R CB 0.971 31.309 30.300 0.062 0.000 1.246 126 R HN 0.223 nan 8.270 nan 0.000 0.553 127 G N 0.494 109.330 108.800 0.060 0.000 2.148 127 G HA2 -0.331 3.628 3.960 -0.002 0.000 0.254 127 G HA3 -0.331 3.628 3.960 -0.002 0.000 0.254 127 G C -0.176 174.766 174.900 0.071 0.000 0.981 127 G CA -0.022 45.092 45.100 0.024 0.000 0.670 127 G HN 0.292 nan 8.290 nan 0.000 0.528 128 Y N 0.807 121.192 120.300 0.142 0.000 2.397 128 Y HA 0.512 5.061 4.550 -0.002 0.000 0.335 128 Y C 1.073 177.084 175.900 0.186 0.000 1.213 128 Y CA -0.089 58.148 58.100 0.229 0.000 1.391 128 Y CB 0.730 39.420 38.460 0.384 0.000 1.293 128 Y HN -0.080 nan 8.280 nan 0.000 0.557 129 K N 2.006 122.619 120.400 0.355 0.000 2.138 129 K HA 0.579 4.898 4.320 -0.002 0.000 0.263 129 K C -1.104 175.663 176.600 0.279 0.000 0.965 129 K CA -0.748 55.711 56.287 0.286 0.000 0.868 129 K CB 1.991 34.644 32.500 0.255 0.000 1.083 129 K HN 0.354 nan 8.250 nan 0.000 0.443 130 V N 3.155 123.148 119.914 0.131 0.000 2.495 130 V HA 0.412 4.531 4.120 -0.002 0.000 0.298 130 V C -0.153 175.962 176.094 0.034 0.000 1.031 130 V CA -0.910 61.356 62.300 -0.057 0.000 0.871 130 V CB 1.758 33.466 31.823 -0.191 0.000 0.988 130 V HN 0.752 nan 8.190 nan 0.000 0.432 131 M N 5.983 125.565 119.600 -0.029 0.000 2.129 131 M HA 0.553 5.032 4.480 -0.002 0.000 0.348 131 M C -1.443 174.919 176.300 0.105 0.000 1.116 131 M CA -0.439 54.927 55.300 0.110 0.000 1.022 131 M CB 0.881 33.623 32.600 0.236 0.000 1.599 131 M HN 0.530 nan 8.290 nan 0.000 0.449 132 L N 4.562 125.919 121.223 0.222 0.000 2.281 132 L HA 0.326 4.665 4.340 -0.002 0.000 0.285 132 L C -0.530 176.608 176.870 0.447 0.000 1.074 132 L CA -0.456 54.562 54.840 0.296 0.000 0.817 132 L CB 0.738 42.977 42.059 0.300 0.000 1.168 132 L HN 0.672 nan 8.230 nan 0.000 0.434 133 D N 4.728 125.337 120.400 0.348 0.000 2.414 133 D HA 0.216 4.855 4.640 -0.002 0.000 0.232 133 D C -0.370 176.143 176.300 0.355 0.000 1.070 133 D CA -0.588 53.649 54.000 0.395 0.000 0.839 133 D CB 1.458 42.467 40.800 0.348 0.000 1.079 133 D HN 0.265 nan 8.370 nan 0.000 0.521 134 M N 4.581 124.440 119.600 0.431 0.000 2.618 134 M HA 0.176 4.655 4.480 -0.002 0.000 0.322 134 M C -1.085 175.389 176.300 0.290 0.000 1.471 134 M CA -0.122 55.325 55.300 0.244 0.000 1.450 134 M CB -0.396 32.301 32.600 0.163 0.000 1.444 134 M HN 0.396 nan 8.290 nan 0.000 0.471 135 H N 2.942 122.106 119.070 0.157 0.000 2.580 135 H HA 0.537 5.092 4.556 -0.002 0.000 0.322 135 H C -0.789 174.598 175.328 0.099 0.000 1.082 135 H CA 0.039 56.177 56.048 0.151 0.000 1.383 135 H CB 0.685 30.516 29.762 0.116 0.000 1.450 135 H HN 0.669 nan 8.280 nan 0.000 0.505 136 Q N 2.729 122.432 119.800 -0.161 0.000 2.389 136 Q HA 0.429 4.767 4.340 -0.002 0.000 0.277 136 Q C -1.840 174.102 176.000 -0.097 0.000 1.082 136 Q CA -0.930 54.834 55.803 -0.064 0.000 0.810 136 Q CB 2.091 30.801 28.738 -0.048 0.000 1.374 136 Q HN 0.526 nan 8.270 nan 0.000 0.422 137 D N 1.820 122.216 120.400 -0.006 0.000 2.757 137 D HA 0.361 5.000 4.640 -0.002 0.000 0.249 137 D C -0.402 175.859 176.300 -0.065 0.000 1.168 137 D CA -0.598 53.433 54.000 0.051 0.000 0.870 137 D CB 2.187 42.947 40.800 -0.066 0.000 1.411 137 D HN 0.594 nan 8.370 nan 0.000 0.525 138 V N 2.634 122.419 119.914 -0.214 0.000 5.306 138 V HA -0.381 3.737 4.120 -0.002 0.000 0.296 138 V C 0.723 176.807 176.094 -0.017 0.000 0.463 138 V CA 1.369 63.417 62.300 -0.419 0.000 0.715 138 V CB -3.001 28.573 31.823 -0.415 0.000 0.548 138 V HN 0.949 nan 8.190 nan 0.000 1.307 139 Y N -1.338 118.926 120.300 -0.059 0.000 2.760 139 Y HA -0.403 4.146 4.550 -0.002 0.000 0.484 139 Y C 0.819 176.535 175.900 -0.307 0.000 1.172 139 Y CA 2.869 60.723 58.100 -0.410 0.000 2.808 139 Y CB -1.066 36.877 38.460 -0.861 0.000 0.948 139 Y HN 1.540 nan 8.280 nan 0.000 0.551 140 S N -1.453 114.111 115.700 -0.227 0.000 2.597 140 S HA 0.520 4.989 4.470 -0.002 0.000 0.274 140 S C 0.400 174.878 174.600 -0.204 0.000 1.132 140 S CA -0.129 57.906 58.200 -0.274 0.000 0.835 140 S CB 0.760 63.794 63.200 -0.277 0.000 1.092 140 S HN 1.016 nan 8.310 nan 0.000 0.457 141 G N 1.117 109.788 108.800 -0.215 0.000 2.534 141 G HA2 0.238 4.197 3.960 -0.002 0.000 0.217 141 G HA3 0.238 4.197 3.960 -0.002 0.000 0.217 141 G C 1.210 176.001 174.900 -0.182 0.000 1.128 141 G CA 0.714 45.697 45.100 -0.195 0.000 0.784 141 G HN 1.163 nan 8.290 nan 0.000 0.542 142 A N 1.108 123.815 122.820 -0.188 0.000 2.239 142 A HA 0.189 4.508 4.320 -0.002 0.000 0.209 142 A C 2.156 179.655 177.584 -0.143 0.000 1.171 142 A CA 0.764 52.698 52.037 -0.171 0.000 0.768 142 A CB -0.481 18.395 19.000 -0.207 0.000 0.790 142 A HN 0.674 nan 8.150 nan 0.000 0.478 143 I N -2.439 118.048 120.570 -0.138 0.000 2.928 143 I HA 0.043 4.212 4.170 -0.002 0.000 0.266 143 I C 0.788 176.840 176.117 -0.108 0.000 1.234 143 I CA 1.141 62.373 61.300 -0.113 0.000 1.483 143 I CB -0.465 37.470 38.000 -0.108 0.000 1.097 143 I HN 0.275 nan 8.210 nan 0.000 0.455 144 T N -2.664 111.811 114.554 -0.131 0.000 2.896 144 T HA 0.553 4.902 4.350 -0.002 0.000 0.297 144 T C -2.051 172.591 174.700 -0.097 0.000 1.108 144 T CA -1.367 60.671 62.100 -0.104 0.000 1.004 144 T CB 1.778 70.574 68.868 -0.120 0.000 1.159 144 T HN -0.194 nan 8.240 nan 0.000 0.499 145 P HA 0.088 nan 4.420 nan 0.000 0.216 145 P C 0.422 177.680 177.300 -0.071 0.000 1.153 145 P CA 0.840 63.899 63.100 -0.067 0.000 0.848 145 P CB 0.147 31.819 31.700 -0.048 0.000 0.787 153 A N 0.240 122.952 122.820 -0.181 0.000 2.407 153 A HA 0.794 5.113 4.320 -0.002 0.000 0.248 153 A C 0.718 178.213 177.584 -0.149 0.000 1.082 153 A CA 0.787 52.732 52.037 -0.153 0.000 0.785 153 A CB 0.616 19.538 19.000 -0.129 0.000 1.020 153 A HN 1.662 nan 8.150 nan 0.000 0.489 154 G N -1.885 106.829 108.800 -0.143 0.000 2.523 154 G HA2 0.607 4.565 3.960 -0.002 0.000 0.291 154 G HA3 0.607 4.565 3.960 -0.002 0.000 0.291 154 G C 0.263 175.072 174.900 -0.153 0.000 1.450 154 G CA 0.129 45.140 45.100 -0.149 0.000 0.790 154 G HN 1.358 nan 8.290 nan 0.000 0.496 155 A N -0.557 122.169 122.820 -0.157 0.000 1.930 155 A HA 0.343 4.662 4.320 -0.002 0.000 0.215 155 A C 1.797 179.237 177.584 -0.240 0.000 1.176 155 A CA 1.426 53.361 52.037 -0.169 0.000 0.632 155 A CB -0.309 18.608 19.000 -0.140 0.000 0.819 155 A HN 0.556 nan 8.150 nan 0.000 0.445 156 I N -0.944 119.470 120.570 -0.260 0.000 4.518 156 I HA 0.176 4.345 4.170 -0.002 0.000 0.231 156 I C 1.614 177.533 176.117 -0.330 0.000 1.003 156 I CA 0.267 61.358 61.300 -0.349 0.000 1.610 156 I CB -1.064 36.774 38.000 -0.270 0.000 1.481 156 I HN 0.295 nan 8.210 nan 0.000 0.462 157 G N 1.942 110.570 108.800 -0.288 0.000 2.432 157 G HA2 0.275 4.234 3.960 -0.002 0.000 0.239 157 G HA3 0.275 4.234 3.960 -0.002 0.000 0.239 157 G C -0.732 174.046 174.900 -0.203 0.000 1.291 157 G CA 0.119 45.074 45.100 -0.242 0.000 0.863 157 G HN 0.752 nan 8.290 nan 0.000 0.560 158 N N 0.179 118.775 118.700 -0.174 0.000 3.049 158 N HA 0.597 5.336 4.740 -0.002 0.000 0.244 158 N C 0.199 175.622 175.510 -0.145 0.000 1.203 158 N CA 0.063 53.024 53.050 -0.148 0.000 0.945 158 N CB 1.179 39.608 38.487 -0.098 0.000 1.616 158 N HN 1.239 nan 8.380 nan 0.000 0.505 159 G N 0.252 108.950 108.800 -0.170 0.000 1.828 159 G HA2 0.336 4.295 3.960 -0.002 0.000 0.128 159 G HA3 0.336 4.295 3.960 -0.002 0.000 0.128 159 G C -0.376 174.380 174.900 -0.241 0.000 2.299 159 G CA 0.191 45.199 45.100 -0.152 0.000 1.389 159 G HN 1.294 nan 8.290 nan 0.000 0.437 160 A N 3.350 125.897 122.820 -0.454 0.000 2.445 160 A HA 0.644 4.963 4.320 -0.002 0.000 0.242 160 A C -1.684 175.435 177.584 -0.775 0.000 1.075 160 A CA -0.036 51.585 52.037 -0.693 0.000 0.777 160 A CB -0.122 18.190 19.000 -1.146 0.000 1.013 160 A HN 0.447 nan 8.150 nan 0.000 0.493 161 P HA 0.213 nan 4.420 nan 0.000 0.274 161 P C 0.752 177.522 177.300 -0.884 0.000 1.237 161 P CA 0.427 62.974 63.100 -0.921 0.000 0.793 161 P CB 0.945 31.974 31.700 -1.118 0.000 0.977 162 A N 3.258 125.757 122.820 -0.535 0.000 1.948 162 A HA -0.176 4.143 4.320 -0.002 0.000 0.220 162 A C 1.931 179.250 177.584 -0.442 0.000 1.177 162 A CA 1.789 53.590 52.037 -0.393 0.000 0.636 162 A CB -1.788 17.078 19.000 -0.224 0.000 0.815 162 A HN 0.840 nan 8.150 nan 0.000 0.449 163 W N -1.654 119.420 121.300 -0.377 0.000 2.595 163 W HA 0.311 4.970 4.660 -0.002 0.000 0.257 163 W C 1.353 177.575 176.519 -0.495 0.000 1.267 163 W CA 0.715 57.824 57.345 -0.393 0.000 1.300 163 W CB -0.488 28.802 29.460 -0.284 0.000 1.120 163 W HN 0.397 nan 8.180 nan 0.000 0.618 164 A N 1.009 123.144 122.820 -1.142 0.000 2.348 164 A HA 0.217 4.536 4.320 -0.002 0.000 0.224 164 A C 0.480 177.782 177.584 -0.469 0.000 1.227 164 A CA 0.332 51.773 52.037 -0.992 0.000 0.885 164 A CB -0.458 17.406 19.000 -1.892 0.000 0.933 164 A HN 0.038 nan 8.150 nan 0.000 0.506 165 T N 0.581 114.785 114.554 -0.584 0.000 2.770 165 T HA 0.494 4.843 4.350 -0.002 0.000 0.297 165 T C -1.348 173.021 174.700 -0.551 0.000 0.997 165 T CA 0.158 62.046 62.100 -0.355 0.000 0.949 165 T CB -0.020 68.704 68.868 -0.240 0.000 0.941 165 T HN 0.219 nan 8.240 nan 0.000 0.457 166 Y N 2.942 123.099 120.300 -0.239 0.000 2.646 166 Y HA 0.351 4.900 4.550 -0.002 0.000 0.334 166 Y C 1.070 176.884 175.900 -0.143 0.000 1.004 166 Y CA -0.815 57.176 58.100 -0.183 0.000 1.301 166 Y CB 0.820 39.115 38.460 -0.274 0.000 1.093 166 Y HN 0.595 nan 8.280 nan 0.000 0.530 167 M N 0.356 119.963 119.600 0.012 0.000 2.502 167 M HA 0.044 4.523 4.480 -0.002 0.000 0.243 167 M C -0.147 176.184 176.300 0.053 0.000 1.130 167 M CA 0.413 55.719 55.300 0.010 0.000 1.055 167 M CB 0.261 32.850 32.600 -0.018 0.000 1.457 167 M HN 0.492 nan 8.290 nan 0.000 0.488 168 D N 1.259 121.712 120.400 0.089 0.000 2.751 168 D HA -0.175 4.464 4.640 -0.002 0.000 0.233 168 D C 1.045 177.380 176.300 0.060 0.000 1.149 168 D CA 1.302 55.357 54.000 0.093 0.000 0.682 168 D CB -1.795 39.062 40.800 0.096 0.000 1.068 168 D HN 0.727 nan 8.370 nan 0.000 0.429 169 G N -1.347 107.480 108.800 0.044 0.000 2.179 169 G HA2 -0.337 3.622 3.960 -0.002 0.000 0.260 169 G HA3 -0.337 3.622 3.960 -0.002 0.000 0.260 169 G C 0.377 175.295 174.900 0.030 0.000 0.977 169 G CA 0.452 45.571 45.100 0.032 0.000 0.641 169 G HN 0.502 nan 8.290 nan 0.000 0.533 170 L N 2.257 123.501 121.223 0.034 0.000 2.395 170 L HA 0.440 4.779 4.340 -0.002 0.000 0.269 170 L C -1.119 175.772 176.870 0.035 0.000 1.133 170 L CA -2.061 52.801 54.840 0.037 0.000 0.812 170 L CB 0.781 42.868 42.059 0.046 0.000 1.125 170 L HN -0.007 nan 8.230 nan 0.000 0.452 171 P HA 0.098 nan 4.420 nan 0.000 0.272 171 P C -0.935 176.399 177.300 0.058 0.000 1.230 171 P CA -0.202 62.922 63.100 0.041 0.000 0.788 171 P CB 1.352 33.075 31.700 0.038 0.000 0.949 172 V N 1.432 121.387 119.914 0.068 0.000 2.558 172 V HA 0.183 4.302 4.120 -0.002 0.000 0.261 172 V C 0.292 176.474 176.094 0.146 0.000 0.958 172 V CA -0.424 61.947 62.300 0.119 0.000 0.852 172 V CB 0.464 32.351 31.823 0.106 0.000 1.067 172 V HN 0.499 nan 8.190 nan 0.000 0.468 173 E N 3.467 123.736 120.200 0.115 0.000 2.374 173 E HA 0.321 4.670 4.350 -0.002 0.000 0.260 173 E C -2.391 174.294 176.600 0.141 0.000 1.101 173 E CA -1.814 54.645 56.400 0.098 0.000 0.907 173 E CB 0.870 30.596 29.700 0.042 0.000 1.014 173 E HN 0.339 nan 8.360 nan 0.000 0.427 174 P HA -0.093 nan 4.420 nan 0.000 0.261 174 P C -0.962 176.298 177.300 -0.067 0.000 1.173 174 P CA 0.646 63.831 63.100 0.142 0.000 0.760 174 P CB 0.458 32.216 31.700 0.097 0.000 0.783 175 Q N 4.043 123.673 119.800 -0.283 0.000 2.377 175 Q HA 0.307 4.646 4.340 -0.002 0.000 0.271 175 Q C -1.551 174.333 176.000 -0.195 0.000 1.077 175 Q CA -1.884 53.678 55.803 -0.402 0.000 0.820 175 Q CB 0.912 29.153 28.738 -0.828 0.000 1.347 175 Q HN 0.297 nan 8.270 nan 0.000 0.444 176 P HA 0.014 nan 4.420 nan 0.000 0.226 176 P C -0.318 176.968 177.300 -0.024 0.000 1.153 176 P CA 0.768 63.839 63.100 -0.048 0.000 0.777 176 P CB 0.818 32.490 31.700 -0.047 0.000 0.794 177 R N -0.397 120.060 120.500 -0.072 0.000 2.564 177 R HA 0.138 4.477 4.340 -0.002 0.000 0.284 177 R C 1.036 177.304 176.300 -0.054 0.000 1.031 177 R CA -0.710 55.359 56.100 -0.051 0.000 0.904 177 R CB 1.163 31.388 30.300 -0.125 0.000 1.199 177 R HN 0.094 nan 8.270 nan 0.000 0.443 178 W N 3.180 124.526 121.300 0.076 0.000 2.350 178 W HA -0.141 4.518 4.660 -0.001 0.000 0.289 178 W C 0.220 176.841 176.519 0.169 0.000 1.215 178 W CA 1.093 58.570 57.345 0.220 0.000 1.236 178 W CB -0.179 29.378 29.460 0.161 0.000 1.130 178 W HN 0.604 nan 8.180 nan 0.000 0.541 179 E N 1.424 121.192 120.200 -0.720 0.000 2.209 179 E HA -0.155 4.194 4.350 -0.002 0.000 0.196 179 E C 2.204 178.720 176.600 -0.140 0.000 0.993 179 E CA 1.693 57.744 56.400 -0.581 0.000 0.819 179 E CB -0.677 28.578 29.700 -0.742 0.000 0.745 179 E HN 0.330 nan 8.360 nan 0.000 0.477 180 L N -0.416 120.702 121.223 -0.176 0.000 2.465 180 L HA -0.101 4.238 4.340 -0.002 0.000 0.224 180 L C 1.422 178.215 176.870 -0.129 0.000 1.145 180 L CA 0.468 55.213 54.840 -0.159 0.000 0.834 180 L CB -0.218 41.709 42.059 -0.220 0.000 0.944 180 L HN 0.190 nan 8.230 nan 0.000 0.451 181 Y N -1.427 118.863 120.300 -0.017 0.000 2.274 181 Y HA -0.251 4.298 4.550 -0.002 0.000 0.290 181 Y C 2.290 178.153 175.900 -0.062 0.000 1.145 181 Y CA 1.195 59.277 58.100 -0.030 0.000 1.203 181 Y CB -0.670 37.772 38.460 -0.029 0.000 0.984 181 Y HN 0.048 nan 8.280 nan 0.000 0.533 182 Y N 0.109 120.408 120.300 -0.001 0.000 2.181 182 Y HA -0.272 4.277 4.550 -0.002 0.000 0.284 182 Y C 2.136 177.946 175.900 -0.149 0.000 1.179 182 Y CA 1.842 59.771 58.100 -0.284 0.000 1.179 182 Y CB -0.623 37.358 38.460 -0.799 0.000 0.973 182 Y HN 0.243 nan 8.280 nan 0.000 0.519 183 I N -2.313 118.316 120.570 0.098 0.000 3.928 183 I HA 0.180 4.349 4.170 -0.002 0.000 0.335 183 I C -0.018 176.162 176.117 0.105 0.000 1.325 183 I CA -0.294 61.086 61.300 0.132 0.000 1.107 183 I CB -0.110 37.945 38.000 0.091 0.000 1.014 183 I HN -0.139 nan 8.210 nan 0.000 0.400 184 Q N 2.200 122.061 119.800 0.102 0.000 2.373 184 Q HA 0.226 4.565 4.340 -0.002 0.000 0.255 184 Q C -1.604 174.462 176.000 0.109 0.000 0.980 184 Q CA -1.990 53.869 55.803 0.093 0.000 0.882 184 Q CB 0.599 29.404 28.738 0.111 0.000 1.249 184 Q HN 0.061 nan 8.270 nan 0.000 0.438 185 P HA -0.167 nan 4.420 nan 0.000 0.216 185 P C 1.068 178.421 177.300 0.088 0.000 1.150 185 P CA 1.817 64.966 63.100 0.083 0.000 0.843 185 P CB 0.185 31.921 31.700 0.060 0.000 0.787 186 G N -0.699 108.147 108.800 0.077 0.000 2.408 186 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.217 186 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.217 186 G C 1.545 176.478 174.900 0.056 0.000 1.150 186 G CA 0.613 45.746 45.100 0.055 0.000 0.776 186 G HN 0.176 nan 8.290 nan 0.000 0.542 187 V N 1.197 121.176 119.914 0.108 0.000 2.346 187 V HA -0.086 4.033 4.120 -0.002 0.000 0.244 187 V C 2.915 179.204 176.094 0.325 0.000 1.037 187 V CA 1.383 63.784 62.300 0.168 0.000 1.029 187 V CB -0.336 31.607 31.823 0.200 0.000 0.663 187 V HN 0.235 nan 8.190 nan 0.000 0.454 188 M N 0.092 119.880 119.600 0.314 0.000 2.106 188 M HA -0.219 4.260 4.480 -0.002 0.000 0.259 188 M C 2.370 178.822 176.300 0.253 0.000 1.068 188 M CA 1.957 57.462 55.300 0.342 0.000 1.100 188 M CB -1.215 31.524 32.600 0.233 0.000 1.351 188 M HN 0.294 nan 8.290 nan 0.000 0.404 189 R N 0.774 121.364 120.500 0.150 0.000 2.075 189 R HA 0.038 4.377 4.340 -0.002 0.000 0.232 189 R C 2.128 178.442 176.300 0.024 0.000 1.126 189 R CA 1.902 58.059 56.100 0.095 0.000 0.963 189 R CB -0.938 29.404 30.300 0.071 0.000 0.858 189 R HN 0.308 nan 8.270 nan 0.000 0.435 190 A N -0.237 122.529 122.820 -0.090 0.000 1.883 190 A HA -0.143 4.176 4.320 -0.002 0.000 0.217 190 A C 2.124 179.341 177.584 -0.612 0.000 1.186 190 A CA 1.666 53.439 52.037 -0.441 0.000 0.624 190 A CB -0.865 17.733 19.000 -0.670 0.000 0.822 190 A HN 0.383 nan 8.150 nan 0.000 0.444 191 F N 0.465 120.274 119.950 -0.235 0.000 2.113 191 F HA -0.136 4.390 4.527 -0.002 0.000 0.297 191 F C 2.153 178.052 175.800 0.165 0.000 1.103 191 F CA 1.700 59.705 58.000 0.009 0.000 1.248 191 F CB -0.410 38.782 39.000 0.321 0.000 0.999 191 F HN 0.186 nan 8.300 nan 0.000 0.475 192 D N -0.105 120.496 120.400 0.335 0.000 2.149 192 D HA -0.172 4.467 4.640 -0.002 0.000 0.198 192 D C 1.912 178.339 176.300 0.213 0.000 0.990 192 D CA 1.022 55.185 54.000 0.273 0.000 0.839 192 D CB -0.473 40.433 40.800 0.177 0.000 0.948 192 D HN 0.217 nan 8.370 nan 0.000 0.460 193 N N -0.067 118.713 118.700 0.133 0.000 2.142 193 N HA -0.121 4.618 4.740 -0.002 0.000 0.186 193 N C 1.697 177.273 175.510 0.112 0.000 1.023 193 N CA 0.303 53.428 53.050 0.125 0.000 0.852 193 N CB -0.480 38.032 38.487 0.043 0.000 0.998 193 N HN 0.193 nan 8.380 nan 0.000 0.424 194 F N 0.502 120.386 119.950 -0.109 0.000 2.069 194 F HA -0.165 4.361 4.527 -0.002 0.000 0.298 194 F C 1.646 177.353 175.800 -0.154 0.000 1.113 194 F CA 1.522 59.428 58.000 -0.158 0.000 1.214 194 F CB -0.638 38.176 39.000 -0.310 0.000 0.978 194 F HN 0.040 nan 8.300 nan 0.000 0.474 195 W N 0.274 121.644 121.300 0.117 0.000 2.825 195 W HA 0.001 4.660 4.660 -0.002 0.000 0.243 195 W C 1.017 177.532 176.519 -0.006 0.000 1.293 195 W CA 0.558 57.913 57.345 0.017 0.000 1.403 195 W CB -0.710 28.867 29.460 0.195 0.000 1.134 195 W HN 0.165 nan 8.180 nan 0.000 0.666 196 N N -0.446 118.355 118.700 0.168 0.000 2.747 196 N HA -0.212 4.527 4.740 -0.002 0.000 0.249 196 N C 0.578 176.171 175.510 0.138 0.000 1.107 196 N CA 1.497 54.625 53.050 0.131 0.000 0.707 196 N CB -1.344 37.192 38.487 0.082 0.000 1.054 196 N HN 0.051 nan 8.380 nan 0.000 0.555 197 T N -1.990 112.673 114.554 0.183 0.000 2.788 197 T HA -0.175 4.174 4.350 -0.002 0.000 0.268 197 T C 1.884 176.640 174.700 0.093 0.000 1.044 197 T CA 2.150 64.331 62.100 0.135 0.000 1.139 197 T CB -0.488 68.469 68.868 0.149 0.000 0.867 197 T HN 0.679 nan 8.240 nan 0.000 0.454 198 T N -0.929 113.684 114.554 0.098 0.000 2.951 198 T HA 0.230 4.579 4.350 -0.002 0.000 0.268 198 T C 2.053 176.773 174.700 0.033 0.000 1.073 198 T CA 1.273 63.413 62.100 0.066 0.000 1.134 198 T CB -0.523 68.393 68.868 0.080 0.000 0.884 198 T HN 0.572 nan 8.240 nan 0.000 0.479 199 G N 1.339 110.158 108.800 0.032 0.000 2.217 199 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.246 199 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.246 199 G C 0.881 175.746 174.900 -0.059 0.000 0.990 199 G CA 0.449 45.548 45.100 -0.002 0.000 0.627 199 G HN 0.574 nan 8.290 nan 0.000 0.522 200 K N -0.054 120.283 120.400 -0.104 0.000 2.365 200 K HA 0.138 4.457 4.320 -0.002 0.000 0.197 200 K C 0.437 176.635 176.600 -0.670 0.000 1.042 200 K CA 0.700 56.783 56.287 -0.340 0.000 0.987 200 K CB 0.109 32.401 32.500 -0.347 0.000 0.779 200 K HN 0.567 nan 8.250 nan 0.000 0.484 201 H N -0.126 118.906 119.070 -0.064 0.000 2.514 201 H HA 0.117 4.672 4.556 -0.002 0.000 0.226 201 H C -2.202 173.130 175.328 0.007 0.000 1.421 201 H CA -1.509 54.508 56.048 -0.051 0.000 1.394 201 H CB 1.052 30.755 29.762 -0.098 0.000 1.701 201 H HN 0.020 nan 8.280 nan 0.000 0.515 202 P HA -0.155 nan 4.420 nan 0.000 0.222 202 P C 1.443 178.813 177.300 0.117 0.000 1.147 202 P CA 0.969 64.112 63.100 0.072 0.000 0.790 202 P CB 0.462 32.188 31.700 0.043 0.000 0.780 203 E N 0.801 121.116 120.200 0.192 0.000 2.274 203 E HA -0.110 4.239 4.350 -0.002 0.000 0.194 203 E C 1.971 178.827 176.600 0.428 0.000 0.996 203 E CA 0.643 57.213 56.400 0.282 0.000 0.840 203 E CB -1.182 28.734 29.700 0.360 0.000 0.772 203 E HN 0.289 nan 8.360 nan 0.000 0.491 204 L N 0.597 122.040 121.223 0.367 0.000 2.027 204 L HA -0.104 4.235 4.340 -0.002 0.000 0.206 204 L C 2.717 179.762 176.870 0.291 0.000 1.074 204 L CA 0.848 55.970 54.840 0.470 0.000 0.745 204 L CB -0.352 41.925 42.059 0.364 0.000 0.898 204 L HN -0.011 nan 8.230 nan 0.000 0.433 205 V N -0.390 119.466 119.914 -0.098 0.000 2.594 205 V HA -0.229 3.890 4.120 -0.002 0.000 0.253 205 V C 2.536 178.710 176.094 0.133 0.000 1.069 205 V CA 1.442 63.662 62.300 -0.134 0.000 1.082 205 V CB -0.400 31.287 31.823 -0.226 0.000 0.680 205 V HN 0.409 nan 8.190 nan 0.000 0.469 206 E N -0.886 119.413 120.200 0.164 0.000 2.072 206 E HA -0.155 4.194 4.350 -0.002 0.000 0.190 206 E C 2.203 178.935 176.600 0.220 0.000 0.982 206 E CA 1.001 57.493 56.400 0.152 0.000 0.803 206 E CB -0.298 29.449 29.700 0.079 0.000 0.755 206 E HN 0.662 nan 8.360 nan 0.000 0.453 207 H N -0.690 118.606 119.070 0.376 0.000 2.319 207 H HA -0.174 4.381 4.556 -0.002 0.000 0.299 207 H C 2.068 177.679 175.328 0.471 0.000 1.092 207 H CA 1.608 57.985 56.048 0.548 0.000 1.302 207 H CB -0.425 29.879 29.762 0.905 0.000 1.373 207 H HN 0.233 nan 8.280 nan 0.000 0.497 208 Y N 1.105 121.552 120.300 0.245 0.000 2.128 208 Y HA -0.268 4.281 4.550 -0.002 0.000 0.284 208 Y C 2.767 178.681 175.900 0.024 0.000 1.154 208 Y CA 1.687 59.634 58.100 -0.255 0.000 1.149 208 Y CB -0.477 37.792 38.460 -0.318 0.000 0.976 208 Y HN 0.183 nan 8.280 nan 0.000 0.505 209 A N 0.128 123.110 122.820 0.269 0.000 1.883 209 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 209 A C 2.162 179.838 177.584 0.152 0.000 1.186 209 A CA 2.234 54.403 52.037 0.221 0.000 0.624 209 A CB -0.569 18.547 19.000 0.192 0.000 0.822 209 A HN 0.547 nan 8.150 nan 0.000 0.444 210 K N -0.310 120.185 120.400 0.158 0.000 2.155 210 K HA 0.104 4.423 4.320 -0.002 0.000 0.203 210 K C 2.250 178.848 176.600 -0.003 0.000 1.052 210 K CA 0.828 57.196 56.287 0.135 0.000 0.948 210 K CB -0.280 32.357 32.500 0.229 0.000 0.728 210 K HN 0.424 nan 8.250 nan 0.000 0.448 211 A N 0.945 123.788 122.820 0.040 0.000 1.908 211 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 211 A C 1.852 179.228 177.584 -0.347 0.000 1.181 211 A CA 1.186 53.120 52.037 -0.173 0.000 0.627 211 A CB -0.903 18.060 19.000 -0.063 0.000 0.818 211 A HN 0.465 nan 8.150 nan 0.000 0.445 212 W N -0.289 120.823 121.300 -0.313 0.000 2.358 212 W HA -0.135 4.524 4.660 -0.001 0.000 0.303 212 W C 2.657 179.013 176.519 -0.271 0.000 1.208 212 W CA 1.575 58.735 57.345 -0.309 0.000 1.274 212 W CB -0.056 29.237 29.460 -0.279 0.000 1.138 212 W HN 0.290 nan 8.180 nan 0.000 0.515 213 R N 0.626 121.161 120.500 0.058 0.000 2.096 213 R HA -0.232 4.107 4.340 -0.002 0.000 0.240 213 R C 2.118 178.366 176.300 -0.088 0.000 1.139 213 R CA 1.933 58.033 56.100 -0.000 0.000 0.952 213 R CB -0.734 29.574 30.300 0.013 0.000 0.854 213 R HN 0.185 nan 8.270 nan 0.000 0.436 214 A N 0.268 122.925 122.820 -0.272 0.000 1.908 214 A HA -0.116 4.203 4.320 -0.002 0.000 0.218 214 A C 2.318 179.807 177.584 -0.159 0.000 1.181 214 A CA 1.685 53.518 52.037 -0.339 0.000 0.627 214 A CB -0.536 17.927 19.000 -0.895 0.000 0.818 214 A HN 0.246 nan 8.150 nan 0.000 0.445 215 V N -0.234 119.595 119.914 -0.141 0.000 2.295 215 V HA -0.244 3.875 4.120 -0.002 0.000 0.246 215 V C 3.049 179.222 176.094 0.132 0.000 1.049 215 V CA 1.979 64.285 62.300 0.010 0.000 1.024 215 V CB -1.223 30.499 31.823 -0.169 0.000 0.648 215 V HN 0.613 nan 8.190 nan 0.000 0.447 216 A N -0.252 122.575 122.820 0.012 0.000 1.972 216 A HA -0.275 4.043 4.320 -0.002 0.000 0.219 216 A C 2.012 179.686 177.584 0.151 0.000 1.169 216 A CA 2.067 54.145 52.037 0.069 0.000 0.635 216 A CB -0.600 18.408 19.000 0.014 0.000 0.810 216 A HN 0.591 nan 8.150 nan 0.000 0.446 217 D N -0.768 119.667 120.400 0.058 0.000 2.149 217 D HA -0.136 4.503 4.640 -0.002 0.000 0.201 217 D C 2.102 178.393 176.300 -0.015 0.000 0.972 217 D CA 1.149 55.167 54.000 0.030 0.000 0.835 217 D CB -0.057 40.745 40.800 0.004 0.000 0.966 217 D HN 0.290 nan 8.370 nan 0.000 0.476 218 R N -0.742 119.710 120.500 -0.081 0.000 2.081 218 R HA -0.017 4.322 4.340 -0.002 0.000 0.235 218 R C 1.433 177.477 176.300 -0.427 0.000 1.131 218 R CA 1.354 57.272 56.100 -0.304 0.000 0.960 218 R CB -0.666 29.329 30.300 -0.508 0.000 0.856 218 R HN 0.209 nan 8.270 nan 0.000 0.436 219 F N -0.447 119.565 119.950 0.105 0.000 2.695 219 F HA 0.420 4.946 4.527 -0.002 0.000 0.303 219 F C 1.869 177.781 175.800 0.186 0.000 1.091 219 F CA 0.229 58.324 58.000 0.158 0.000 1.300 219 F CB -0.040 39.107 39.000 0.245 0.000 1.071 219 F HN 0.104 nan 8.300 nan 0.000 0.578 220 A N -0.423 122.563 122.820 0.278 0.000 1.940 220 A HA -0.181 4.138 4.320 -0.002 0.000 0.219 220 A C 1.592 179.268 177.584 0.152 0.000 1.176 220 A CA 1.984 54.159 52.037 0.229 0.000 0.631 220 A CB -0.431 18.665 19.000 0.161 0.000 0.814 220 A HN 0.226 nan 8.150 nan 0.000 0.446 221 D N -0.446 120.021 120.400 0.111 0.000 2.525 221 D HA 0.044 4.683 4.640 -0.002 0.000 0.229 221 D C -0.375 175.981 176.300 0.092 0.000 1.202 221 D CA -0.139 53.910 54.000 0.083 0.000 0.828 221 D CB -0.116 40.714 40.800 0.049 0.000 1.008 221 D HN 0.259 nan 8.370 nan 0.000 0.493 222 N N 1.758 120.546 118.700 0.146 0.000 2.437 222 N HA -0.006 4.733 4.740 -0.002 0.000 0.243 222 N C 0.474 176.074 175.510 0.149 0.000 1.041 222 N CA -0.162 52.989 53.050 0.169 0.000 0.940 222 N CB 1.183 39.856 38.487 0.310 0.000 1.133 222 N HN -0.144 nan 8.380 nan 0.000 0.506 223 D N 2.775 123.243 120.400 0.115 0.000 2.263 223 D HA -0.087 4.552 4.640 -0.002 0.000 0.208 223 D C 1.364 177.731 176.300 0.112 0.000 0.971 223 D CA 0.720 54.782 54.000 0.102 0.000 0.867 223 D CB 0.209 41.059 40.800 0.083 0.000 0.929 223 D HN 0.663 nan 8.370 nan 0.000 0.492 224 A N 0.150 123.044 122.820 0.124 0.000 2.021 224 A HA 0.068 4.387 4.320 -0.002 0.000 0.216 224 A C 1.164 178.817 177.584 0.115 0.000 1.163 224 A CA 0.056 52.172 52.037 0.132 0.000 0.676 224 A CB 0.227 19.314 19.000 0.144 0.000 0.818 224 A HN 0.057 nan 8.150 nan 0.000 0.453 225 V N 0.367 120.346 119.914 0.108 0.000 2.488 225 V HA 0.164 4.283 4.120 -0.002 0.000 0.277 225 V C 1.207 177.337 176.094 0.059 0.000 1.046 225 V CA 0.372 62.713 62.300 0.067 0.000 0.986 225 V CB 1.314 33.188 31.823 0.085 0.000 0.989 225 V HN 0.166 nan 8.190 nan 0.000 0.475 226 V N 4.206 124.156 119.914 0.060 0.000 3.612 226 V HA 0.673 4.792 4.120 -0.002 0.000 0.268 226 V C 0.588 176.716 176.094 0.057 0.000 1.365 226 V CA 0.993 63.346 62.300 0.088 0.000 1.044 226 V CB 0.650 32.524 31.823 0.085 0.000 0.820 226 V HN 0.940 nan 8.190 nan 0.000 0.444 227 A N -0.775 122.024 122.820 -0.035 0.000 2.574 227 A HA 0.767 5.086 4.320 -0.002 0.000 0.297 227 A C -2.120 175.420 177.584 -0.073 0.000 1.062 227 A CA -0.386 51.631 52.037 -0.033 0.000 0.686 227 A CB 1.211 20.289 19.000 0.130 0.000 1.285 227 A HN 0.185 nan 8.150 nan 0.000 0.403 228 Y N 0.947 121.293 120.300 0.078 0.000 2.338 228 Y HA 0.409 4.958 4.550 -0.002 0.000 0.328 228 Y C -0.204 175.641 175.900 -0.092 0.000 0.965 228 Y CA -1.412 56.663 58.100 -0.042 0.000 1.208 228 Y CB 1.612 39.789 38.460 -0.471 0.000 1.132 228 Y HN 0.658 nan 8.280 nan 0.000 0.469 229 D N 4.009 124.569 120.400 0.267 0.000 2.374 229 D HA 0.176 4.815 4.640 -0.002 0.000 0.240 229 D C 0.954 177.448 176.300 0.323 0.000 1.229 229 D CA 0.257 54.403 54.000 0.243 0.000 0.895 229 D CB 0.813 41.803 40.800 0.317 0.000 1.046 229 D HN 0.625 nan 8.370 nan 0.000 0.498 230 L N 2.685 123.982 121.223 0.123 0.000 2.083 230 L HA -0.021 4.318 4.340 -0.002 0.000 0.209 230 L C 1.303 178.594 176.870 0.702 0.000 1.083 230 L CA 0.837 55.799 54.840 0.203 0.000 0.752 230 L CB -0.177 41.931 42.059 0.081 0.000 0.899 230 L HN 0.438 nan 8.230 nan 0.000 0.433 231 M N -0.353 119.603 119.600 0.594 0.000 2.255 231 M HA 0.237 4.716 4.480 -0.002 0.000 0.275 231 M C -1.123 175.405 176.300 0.381 0.000 1.050 231 M CA -0.546 55.085 55.300 0.553 0.000 0.978 231 M CB 1.917 34.854 32.600 0.562 0.000 1.761 231 M HN -0.138 nan 8.290 nan 0.000 0.479 232 N N 3.546 122.414 118.700 0.281 0.000 2.483 232 N HA 0.468 5.207 4.740 -0.002 0.000 0.264 232 N C 0.131 175.716 175.510 0.124 0.000 1.197 232 N CA 1.563 54.706 53.050 0.156 0.000 0.927 232 N CB 0.863 39.282 38.487 -0.113 0.000 1.065 232 N HN 0.913 nan 8.380 nan 0.000 0.461 233 A N 2.327 125.187 122.820 0.066 0.000 2.519 233 A HA -0.124 4.194 4.320 -0.002 0.000 0.297 233 A C -2.179 175.527 177.584 0.203 0.000 1.472 233 A CA 0.011 52.088 52.037 0.067 0.000 0.739 233 A CB -1.974 17.081 19.000 0.092 0.000 1.096 233 A HN 0.628 nan 8.150 nan 0.000 0.414 234 P HA 0.377 nan 4.420 nan 0.000 0.264 234 P C -0.395 177.131 177.300 0.377 0.000 1.193 234 P CA 0.491 63.859 63.100 0.448 0.000 0.763 234 P CB 0.230 32.198 31.700 0.446 0.000 0.810 235 F N 2.396 122.404 119.950 0.097 0.000 2.529 235 F HA 0.595 5.121 4.527 -0.002 0.000 0.320 235 F C 0.806 176.181 175.800 -0.709 0.000 1.118 235 F CA -0.456 57.282 58.000 -0.438 0.000 0.915 235 F CB 1.786 40.345 39.000 -0.735 0.000 1.161 235 F HN 0.344 nan 8.300 nan 0.000 0.445 236 G N 2.877 110.476 108.800 -2.002 0.000 3.189 236 G HA2 0.410 4.368 3.960 -0.002 0.000 0.225 236 G HA3 0.410 4.368 3.960 -0.002 0.000 0.225 236 G C 0.823 175.052 174.900 -1.118 0.000 1.159 236 G CA 0.283 44.013 45.100 -2.283 0.000 0.763 236 G HN 1.437 nan 8.290 nan 0.000 0.549 237 G N 0.746 108.805 108.800 -1.235 0.000 2.561 237 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.289 237 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.289 237 G C 1.465 176.136 174.900 -0.382 0.000 1.169 237 G CA 0.607 45.430 45.100 -0.462 0.000 0.980 237 G HN 0.572 nan 8.290 nan 0.000 0.550 238 S N 0.437 116.053 115.700 -0.140 0.000 2.469 238 S HA 0.118 4.587 4.470 -0.002 0.000 0.238 238 S C 1.181 175.683 174.600 -0.165 0.000 0.998 238 S CA 1.015 59.152 58.200 -0.105 0.000 0.957 238 S CB -0.226 62.962 63.200 -0.020 0.000 0.764 238 S HN 0.458 nan 8.310 nan 0.000 0.514 239 L N 2.474 123.537 121.223 -0.267 0.000 2.264 239 L HA 0.421 4.760 4.340 -0.002 0.000 0.289 239 L C -0.113 176.515 176.870 -0.403 0.000 1.044 239 L CA -0.394 54.292 54.840 -0.256 0.000 0.807 239 L CB 0.850 42.795 42.059 -0.189 0.000 1.192 239 L HN 0.108 nan 8.230 nan 0.000 0.425 240 Q N 2.245 121.910 119.800 -0.224 0.000 2.421 240 Q HA 0.674 5.013 4.340 -0.002 0.000 0.280 240 Q C 0.125 176.094 176.000 -0.052 0.000 1.085 240 Q CA -0.236 55.452 55.803 -0.191 0.000 0.807 240 Q CB 2.738 31.357 28.738 -0.199 0.000 1.405 240 Q HN 0.784 nan 8.270 nan 0.000 0.419 241 G N 1.806 110.605 108.800 -0.001 0.000 2.632 241 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.224 241 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.224 241 G C -2.121 172.781 174.900 0.003 0.000 1.341 241 G CA -0.326 44.777 45.100 0.004 0.000 0.880 241 G HN 0.466 nan 8.290 nan 0.000 0.566 242 P HA 0.047 nan 4.420 nan 0.000 0.221 242 P C 2.040 179.305 177.300 -0.059 0.000 1.145 242 P CA 2.724 65.796 63.100 -0.046 0.000 0.795 242 P CB -0.166 31.514 31.700 -0.034 0.000 0.775 243 A N -1.532 121.267 122.820 -0.035 0.000 2.015 243 A HA -0.174 4.145 4.320 -0.002 0.000 0.219 243 A C 1.949 179.516 177.584 -0.029 0.000 1.163 243 A CA 1.139 53.155 52.037 -0.034 0.000 0.646 243 A CB -1.499 17.486 19.000 -0.024 0.000 0.806 243 A HN 0.179 nan 8.150 nan 0.000 0.448 244 F N 0.672 120.497 119.950 -0.209 0.000 2.188 244 F HA 0.086 4.612 4.527 -0.002 0.000 0.289 244 F C 2.038 177.648 175.800 -0.317 0.000 1.082 244 F CA 1.519 59.326 58.000 -0.323 0.000 1.282 244 F CB -0.503 38.262 39.000 -0.391 0.000 1.060 244 F HN 0.308 nan 8.300 nan 0.000 0.493 245 E N 0.384 120.272 120.200 -0.519 0.000 2.047 245 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 245 E C 2.112 178.485 176.600 -0.380 0.000 0.987 245 E CA 1.106 57.155 56.400 -0.585 0.000 0.799 245 E CB -0.402 29.133 29.700 -0.276 0.000 0.752 245 E HN 0.429 nan 8.360 nan 0.000 0.449 246 A N 0.974 123.656 122.820 -0.231 0.000 2.208 246 A HA 0.172 4.491 4.320 -0.002 0.000 0.209 246 A C 1.532 179.028 177.584 -0.146 0.000 1.161 246 A CA 0.843 52.790 52.037 -0.149 0.000 0.782 246 A CB -0.071 18.872 19.000 -0.095 0.000 0.816 246 A HN 0.268 nan 8.150 nan 0.000 0.477 247 G N -0.037 108.646 108.800 -0.195 0.000 3.223 247 G HA2 0.303 4.261 3.960 -0.002 0.000 0.198 247 G HA3 0.303 4.261 3.960 -0.002 0.000 0.198 247 G C -0.857 173.936 174.900 -0.177 0.000 1.980 247 G CA 0.436 45.450 45.100 -0.145 0.000 0.828 247 G HN 0.184 nan 8.290 nan 0.000 0.680 248 P HA -0.030 nan 4.420 nan 0.000 0.219 248 P C 2.102 179.231 177.300 -0.285 0.000 1.150 248 P CA 0.541 63.576 63.100 -0.108 0.000 0.814 248 P CB 0.093 31.827 31.700 0.057 0.000 0.787 249 L N 0.947 121.697 121.223 -0.789 0.000 1.955 249 L HA -0.130 4.209 4.340 -0.002 0.000 0.213 249 L C 2.591 179.090 176.870 -0.618 0.000 1.072 249 L CA 2.482 56.741 54.840 -0.968 0.000 0.755 249 L CB -1.705 39.456 42.059 -1.497 0.000 0.888 249 L HN -0.055 nan 8.230 nan 0.000 0.432 250 A N -0.576 122.014 122.820 -0.385 0.000 1.948 250 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 250 A C 2.428 180.003 177.584 -0.015 0.000 1.177 250 A CA 2.274 54.259 52.037 -0.086 0.000 0.636 250 A CB -1.305 17.665 19.000 -0.050 0.000 0.815 250 A HN 0.672 nan 8.150 nan 0.000 0.449 251 A N -0.936 121.854 122.820 -0.050 0.000 1.902 251 A HA -0.135 4.184 4.320 -0.002 0.000 0.217 251 A C 2.209 179.838 177.584 0.075 0.000 1.181 251 A CA 2.008 54.058 52.037 0.021 0.000 0.623 251 A CB -0.505 18.506 19.000 0.018 0.000 0.818 251 A HN 0.552 nan 8.150 nan 0.000 0.443 252 M N -1.228 118.425 119.600 0.089 0.000 2.086 252 M HA -0.142 4.337 4.480 -0.002 0.000 0.261 252 M C 1.971 178.412 176.300 0.234 0.000 1.067 252 M CA 1.890 57.289 55.300 0.165 0.000 1.116 252 M CB -0.942 31.815 32.600 0.261 0.000 1.348 252 M HN 0.453 nan 8.290 nan 0.000 0.407 253 Y N 0.905 121.294 120.300 0.147 0.000 2.151 253 Y HA -0.275 4.274 4.550 -0.002 0.000 0.284 253 Y C 2.747 178.679 175.900 0.055 0.000 1.166 253 Y CA 1.998 60.155 58.100 0.094 0.000 1.163 253 Y CB -1.520 36.974 38.460 0.056 0.000 0.974 253 Y HN 0.400 nan 8.280 nan 0.000 0.511 254 Q N 0.459 120.388 119.800 0.215 0.000 2.050 254 Q HA -0.148 4.191 4.340 -0.002 0.000 0.202 254 Q C 2.260 178.321 176.000 0.102 0.000 0.980 254 Q CA 1.796 57.670 55.803 0.119 0.000 0.840 254 Q CB -0.156 28.631 28.738 0.082 0.000 0.898 254 Q HN 0.387 nan 8.270 nan 0.000 0.424 255 R N -1.135 119.434 120.500 0.114 0.000 2.081 255 R HA -0.055 4.284 4.340 -0.002 0.000 0.235 255 R C 2.275 178.648 176.300 0.122 0.000 1.131 255 R CA 1.701 57.866 56.100 0.107 0.000 0.960 255 R CB -0.474 29.891 30.300 0.108 0.000 0.856 255 R HN 0.247 nan 8.270 nan 0.000 0.436 256 T N 0.117 114.769 114.554 0.162 0.000 2.915 256 T HA -0.086 4.263 4.350 -0.002 0.000 0.269 256 T C 1.748 176.479 174.700 0.053 0.000 1.071 256 T CA 1.571 63.759 62.100 0.146 0.000 1.132 256 T CB -0.120 68.881 68.868 0.221 0.000 0.878 256 T HN 0.295 nan 8.240 nan 0.000 0.479 257 T N 1.822 116.406 114.554 0.050 0.000 2.812 257 T HA -0.072 4.277 4.350 -0.002 0.000 0.264 257 T C 1.692 176.406 174.700 0.024 0.000 1.042 257 T CA 0.920 63.027 62.100 0.012 0.000 1.140 257 T CB -0.306 68.568 68.868 0.011 0.000 0.870 257 T HN 0.325 nan 8.240 nan 0.000 0.445 258 D N 1.543 121.967 120.400 0.040 0.000 2.117 258 D HA -0.003 4.635 4.640 -0.002 0.000 0.197 258 D C 2.372 178.698 176.300 0.043 0.000 0.987 258 D CA 1.177 55.199 54.000 0.037 0.000 0.829 258 D CB -0.460 40.364 40.800 0.041 0.000 0.961 258 D HN 0.373 nan 8.370 nan 0.000 0.460 259 A N 1.012 123.866 122.820 0.057 0.000 1.865 259 A HA -0.175 4.144 4.320 -0.002 0.000 0.217 259 A C 2.407 180.025 177.584 0.055 0.000 1.191 259 A CA 1.131 53.206 52.037 0.062 0.000 0.623 259 A CB -0.851 18.199 19.000 0.083 0.000 0.826 259 A HN 0.195 nan 8.150 nan 0.000 0.444 260 I N -0.917 119.684 120.570 0.051 0.000 2.226 260 I HA -0.219 3.950 4.170 -0.002 0.000 0.245 260 I C 2.284 178.442 176.117 0.068 0.000 1.100 260 I CA 0.964 62.298 61.300 0.057 0.000 1.374 260 I CB -0.257 37.765 38.000 0.037 0.000 1.057 260 I HN 0.188 nan 8.210 nan 0.000 0.413 261 R N 0.738 121.266 120.500 0.046 0.000 2.357 261 R HA -0.097 4.242 4.340 -0.002 0.000 0.202 261 R C 1.846 178.165 176.300 0.032 0.000 1.047 261 R CA 0.624 56.743 56.100 0.032 0.000 1.034 261 R CB -0.339 29.966 30.300 0.009 0.000 0.875 261 R HN 0.588 nan 8.270 nan 0.000 0.473 262 Q N -0.212 119.612 119.800 0.039 0.000 2.212 262 Q HA -0.048 4.291 4.340 -0.002 0.000 0.199 262 Q C 1.857 177.882 176.000 0.040 0.000 0.950 262 Q CA 1.353 57.178 55.803 0.037 0.000 0.863 262 Q CB 0.462 29.224 28.738 0.039 0.000 0.944 262 Q HN 0.272 nan 8.270 nan 0.000 0.465 263 V N -3.802 116.143 119.914 0.052 0.000 3.645 263 V HA 0.250 4.369 4.120 -0.002 0.000 0.275 263 V C -0.074 176.067 176.094 0.078 0.000 1.356 263 V CA -0.066 62.269 62.300 0.058 0.000 1.051 263 V CB 1.008 32.864 31.823 0.056 0.000 0.828 263 V HN -0.001 nan 8.190 nan 0.000 0.441 264 D N 0.187 120.642 120.400 0.093 0.000 2.616 264 D HA 0.284 4.923 4.640 -0.002 0.000 0.238 264 D C 0.447 176.789 176.300 0.069 0.000 1.354 264 D CA -0.208 53.862 54.000 0.117 0.000 0.970 264 D CB 2.127 43.068 40.800 0.236 0.000 1.369 264 D HN 0.004 nan 8.370 nan 0.000 0.585 265 Q N 1.624 121.441 119.800 0.029 0.000 2.269 265 Q HA 0.056 4.395 4.340 -0.002 0.000 0.201 265 Q C 0.274 176.231 176.000 -0.072 0.000 0.946 265 Q CA 0.933 56.725 55.803 -0.018 0.000 0.877 265 Q CB 0.610 29.336 28.738 -0.020 0.000 0.963 265 Q HN 0.509 nan 8.270 nan 0.000 0.472 266 D N -0.459 119.904 120.400 -0.061 0.000 2.454 266 D HA 0.050 4.689 4.640 -0.002 0.000 0.219 266 D C -0.049 176.155 176.300 -0.159 0.000 1.081 266 D CA 0.252 54.177 54.000 -0.126 0.000 0.867 266 D CB 0.516 41.286 40.800 -0.050 0.000 1.054 266 D HN -0.008 nan 8.370 nan 0.000 0.500 267 T N 1.114 115.613 114.554 -0.091 0.000 2.901 267 T HA -0.013 4.336 4.350 -0.002 0.000 0.301 267 T C 0.322 174.947 174.700 -0.124 0.000 1.012 267 T CA -0.256 61.766 62.100 -0.131 0.000 1.135 267 T CB 0.792 69.396 68.868 -0.440 0.000 0.936 267 T HN 0.035 nan 8.240 nan 0.000 0.539 268 W N 2.759 123.955 121.300 -0.174 0.000 2.210 268 W HA 0.249 4.908 4.660 -0.002 0.000 0.330 268 W C -0.319 176.120 176.519 -0.133 0.000 1.334 268 W CA -0.448 56.829 57.345 -0.114 0.000 1.227 268 W CB 0.456 29.872 29.460 -0.074 0.000 1.178 268 W HN 0.273 nan 8.180 nan 0.000 0.560 269 V N 4.856 124.808 119.914 0.063 0.000 2.383 269 V HA 0.171 4.289 4.120 -0.002 0.000 0.275 269 V C 0.106 176.212 176.094 0.019 0.000 1.036 269 V CA -0.581 61.722 62.300 0.006 0.000 0.889 269 V CB 0.879 32.670 31.823 -0.054 0.000 0.985 269 V HN 0.482 nan 8.190 nan 0.000 0.459 270 C N 5.386 124.684 119.300 -0.003 0.000 2.351 270 C HA 0.772 5.231 4.460 -0.002 0.000 0.326 270 C C 0.167 175.086 174.990 -0.118 0.000 1.272 270 C CA -0.834 58.187 59.018 0.005 0.000 1.650 270 C CB 0.912 28.702 27.740 0.083 0.000 2.257 270 C HN 0.781 nan 8.230 nan 0.000 0.505 271 V N 0.726 120.537 119.914 -0.172 0.000 2.680 271 V HA 0.979 5.098 4.120 -0.002 0.000 0.309 271 V C -0.063 175.975 176.094 -0.093 0.000 1.052 271 V CA -0.478 61.549 62.300 -0.455 0.000 0.908 271 V CB 1.330 32.677 31.823 -0.794 0.000 1.001 271 V HN 1.098 nan 8.190 nan 0.000 0.431 272 A N 5.622 128.461 122.820 0.032 0.000 2.320 272 A HA 1.012 5.331 4.320 -0.002 0.000 0.334 272 A C -2.462 175.276 177.584 0.257 0.000 1.147 272 A CA -1.975 50.123 52.037 0.101 0.000 0.820 272 A CB 1.210 20.255 19.000 0.075 0.000 1.218 272 A HN 0.818 nan 8.150 nan 0.000 0.482 273 P HA 0.189 nan 4.420 nan 0.000 0.277 273 P C -0.688 176.691 177.300 0.132 0.000 1.271 273 P CA -0.421 62.797 63.100 0.197 0.000 0.795 273 P CB 0.293 32.123 31.700 0.216 0.000 1.101 274 Q N -0.281 119.587 119.800 0.112 0.000 2.349 274 Q HA 0.214 4.553 4.340 -0.002 0.000 0.287 274 Q C 0.739 176.802 176.000 0.106 0.000 1.044 274 Q CA -0.068 55.836 55.803 0.169 0.000 0.918 274 Q CB 0.389 29.269 28.738 0.237 0.000 1.242 274 Q HN 0.428 nan 8.270 nan 0.000 0.405 275 A N 4.005 126.874 122.820 0.081 0.000 1.855 275 A HA -0.008 4.311 4.320 -0.002 0.000 0.213 275 A C 0.893 178.501 177.584 0.040 0.000 1.195 275 A CA 0.269 52.327 52.037 0.034 0.000 0.610 275 A CB -0.193 18.802 19.000 -0.009 0.000 0.837 275 A HN 0.808 nan 8.150 nan 0.000 0.444 276 I N -0.211 120.365 120.570 0.010 0.000 2.683 276 I HA 0.373 4.541 4.170 -0.002 0.000 0.286 276 I C 1.409 177.547 176.117 0.035 0.000 1.175 276 I CA 1.357 62.658 61.300 0.002 0.000 1.429 276 I CB 0.298 38.289 38.000 -0.016 0.000 1.371 276 I HN 0.748 nan 8.210 nan 0.000 0.569 277 G N 4.632 113.459 108.800 0.045 0.000 4.365 277 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.214 277 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.214 277 G C 0.925 175.884 174.900 0.098 0.000 1.450 277 G CA 0.192 45.327 45.100 0.058 0.000 0.937 277 G HN 0.645 nan 8.290 nan 0.000 0.625 278 V N 1.846 121.826 119.914 0.110 0.000 2.392 278 V HA -0.171 3.948 4.120 -0.002 0.000 0.249 278 V C 2.515 178.761 176.094 0.253 0.000 1.059 278 V CA 2.724 65.117 62.300 0.154 0.000 1.051 278 V CB -0.682 31.225 31.823 0.139 0.000 0.658 278 V HN 0.518 nan 8.190 nan 0.000 0.455 279 N N 0.258 119.100 118.700 0.237 0.000 2.289 279 N HA -0.149 4.590 4.740 -0.002 0.000 0.184 279 N C 1.704 177.385 175.510 0.285 0.000 1.016 279 N CA 0.955 54.193 53.050 0.313 0.000 0.872 279 N CB -0.254 38.400 38.487 0.277 0.000 0.973 279 N HN 0.558 nan 8.380 nan 0.000 0.433 280 Q N -1.362 118.567 119.800 0.216 0.000 2.247 280 Q HA 0.395 4.734 4.340 -0.002 0.000 0.204 280 Q C 0.784 176.891 176.000 0.178 0.000 0.872 280 Q CA 0.318 56.219 55.803 0.164 0.000 0.951 280 Q CB 0.637 29.439 28.738 0.106 0.000 1.099 280 Q HN 0.299 nan 8.270 nan 0.000 0.501 281 G N -0.582 108.371 108.800 0.254 0.000 2.168 281 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.197 281 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.197 281 G C -0.441 174.544 174.900 0.141 0.000 0.997 281 G CA -0.536 44.711 45.100 0.245 0.000 0.658 281 G HN 0.148 nan 8.290 nan 0.000 0.513 282 L N 2.119 123.411 121.223 0.115 0.000 2.439 282 L HA 0.553 4.892 4.340 -0.002 0.000 0.261 282 L C -1.221 175.683 176.870 0.057 0.000 1.153 282 L CA -1.881 52.999 54.840 0.068 0.000 0.808 282 L CB 0.139 42.232 42.059 0.056 0.000 1.126 282 L HN -0.046 nan 8.230 nan 0.000 0.460 283 P HA 0.067 nan 4.420 nan 0.000 0.272 283 P C -0.846 176.482 177.300 0.047 0.000 1.240 283 P CA -0.452 62.666 63.100 0.029 0.000 0.791 283 P CB 0.890 32.590 31.700 -0.000 0.000 0.978 284 S N -0.369 115.367 115.700 0.060 0.000 2.489 284 S HA 0.523 4.991 4.470 -0.002 0.000 0.291 284 S C 1.195 175.809 174.600 0.023 0.000 1.151 284 S CA -0.405 57.825 58.200 0.050 0.000 1.082 284 S CB 0.145 63.392 63.200 0.078 0.000 1.019 284 S HN 0.534 nan 8.310 nan 0.000 0.492 285 G N 3.506 112.304 108.800 -0.003 0.000 3.233 285 G HA2 0.179 4.138 3.960 -0.002 0.000 0.227 285 G HA3 0.179 4.138 3.960 -0.002 0.000 0.227 285 G C 0.218 175.080 174.900 -0.063 0.000 1.175 285 G CA -0.265 44.819 45.100 -0.028 0.000 0.781 285 G HN 0.606 nan 8.290 nan 0.000 0.542 286 L N 2.912 124.097 121.223 -0.064 0.000 2.525 286 L HA 0.366 4.705 4.340 -0.002 0.000 0.278 286 L C 0.847 177.658 176.870 -0.098 0.000 1.218 286 L CA 0.205 55.002 54.840 -0.070 0.000 0.878 286 L CB 0.599 42.655 42.059 -0.006 0.000 1.127 286 L HN 0.149 nan 8.230 nan 0.000 0.492 287 T N 1.831 116.339 114.554 -0.076 0.000 2.949 287 T HA 0.392 4.741 4.350 -0.002 0.000 0.287 287 T C -0.147 174.515 174.700 -0.064 0.000 1.034 287 T CA -1.081 60.972 62.100 -0.078 0.000 1.018 287 T CB 0.970 69.801 68.868 -0.061 0.000 1.135 287 T HN 0.647 nan 8.240 nan 0.000 0.532 288 K N 0.740 121.097 120.400 -0.071 0.000 2.436 288 K HA 0.225 4.544 4.320 -0.002 0.000 0.275 288 K C -0.547 176.036 176.600 -0.029 0.000 0.999 288 K CA -0.440 55.809 56.287 -0.063 0.000 0.980 288 K CB 0.153 32.614 32.500 -0.065 0.000 0.919 288 K HN 0.440 nan 8.250 nan 0.000 0.484 289 I N 3.876 124.431 120.570 -0.025 0.000 2.354 289 I HA 0.154 4.323 4.170 -0.002 0.000 0.292 289 I C -0.354 175.753 176.117 -0.018 0.000 0.989 289 I CA -0.771 60.528 61.300 -0.003 0.000 1.188 289 I CB 1.396 39.398 38.000 0.004 0.000 1.342 289 I HN 0.595 nan 8.210 nan 0.000 0.457 290 D N 4.436 124.830 120.400 -0.010 0.000 2.351 290 D HA 0.128 4.767 4.640 -0.002 0.000 0.251 290 D C -0.143 176.144 176.300 -0.021 0.000 1.137 290 D CA 0.135 54.124 54.000 -0.018 0.000 0.879 290 D CB 1.254 42.048 40.800 -0.011 0.000 1.181 290 D HN 0.325 nan 8.370 nan 0.000 0.448 291 D N 2.238 122.616 120.400 -0.036 0.000 2.329 291 D HA 0.172 4.811 4.640 -0.002 0.000 0.232 291 D C -1.561 174.713 176.300 -0.044 0.000 1.088 291 D CA -1.975 51.995 54.000 -0.049 0.000 0.835 291 D CB 1.620 42.372 40.800 -0.081 0.000 1.078 291 D HN 0.063 nan 8.370 nan 0.000 0.495 292 P HA -0.037 nan 4.420 nan 0.000 0.233 292 P C 0.409 177.689 177.300 -0.033 0.000 1.167 292 P CA 0.069 63.154 63.100 -0.025 0.000 0.770 292 P CB 0.086 31.779 31.700 -0.012 0.000 0.837 293 R N 0.632 121.101 120.500 -0.050 0.000 2.756 293 R HA 0.332 4.671 4.340 -0.002 0.000 0.264 293 R C -0.053 176.214 176.300 -0.055 0.000 1.026 293 R CA -0.267 55.798 56.100 -0.059 0.000 1.121 293 R CB -0.022 30.220 30.300 -0.096 0.000 0.999 293 R HN -0.116 nan 8.270 nan 0.000 0.449 294 A N 2.311 125.103 122.820 -0.046 0.000 2.488 294 A HA 0.475 4.794 4.320 -0.002 0.000 0.249 294 A C 1.064 178.619 177.584 -0.048 0.000 1.083 294 A CA 0.619 52.633 52.037 -0.038 0.000 0.768 294 A CB -0.423 18.561 19.000 -0.028 0.000 1.017 294 A HN 1.290 nan 8.150 nan 0.000 0.496 295 G N 1.839 110.615 108.800 -0.041 0.000 2.481 295 G HA2 -0.147 3.812 3.960 -0.002 0.000 0.230 295 G HA3 -0.147 3.812 3.960 -0.002 0.000 0.230 295 G C -0.228 174.642 174.900 -0.050 0.000 1.210 295 G CA 0.042 45.117 45.100 -0.041 0.000 0.936 295 G HN 1.031 nan 8.290 nan 0.000 0.583 296 Q N 1.113 120.880 119.800 -0.055 0.000 2.293 296 Q HA 0.438 4.777 4.340 -0.002 0.000 0.251 296 Q C 0.826 176.767 176.000 -0.098 0.000 0.930 296 Q CA -0.004 55.767 55.803 -0.054 0.000 0.893 296 Q CB 1.070 29.793 28.738 -0.026 0.000 1.215 296 Q HN 0.773 nan 8.270 nan 0.000 0.425 297 Q N 1.940 121.689 119.800 -0.085 0.000 2.392 297 Q HA 0.100 4.439 4.340 -0.002 0.000 0.262 297 Q C -0.581 175.305 176.000 -0.190 0.000 1.003 297 Q CA 0.161 55.892 55.803 -0.120 0.000 0.888 297 Q CB 0.744 29.439 28.738 -0.072 0.000 1.260 297 Q HN 0.466 nan 8.270 nan 0.000 0.435 298 R N 3.297 123.597 120.500 -0.334 0.000 2.983 298 R HA 0.360 4.699 4.340 -0.002 0.000 0.300 298 R C -0.863 175.242 176.300 -0.326 0.000 1.367 298 R CA -0.461 55.229 56.100 -0.683 0.000 1.564 298 R CB 0.553 30.012 30.300 -1.402 0.000 1.314 298 R HN 0.605 nan 8.270 nan 0.000 0.622 299 I N 1.264 121.817 120.570 -0.028 0.000 2.392 299 I HA 0.498 4.667 4.170 -0.002 0.000 0.295 299 I C 0.477 176.737 176.117 0.238 0.000 0.985 299 I CA -0.797 60.549 61.300 0.077 0.000 1.221 299 I CB 1.479 39.480 38.000 0.002 0.000 1.366 299 I HN 0.297 nan 8.210 nan 0.000 0.467 300 A N 5.894 128.853 122.820 0.232 0.000 2.384 300 A HA 0.631 4.950 4.320 -0.002 0.000 0.312 300 A C -1.632 176.041 177.584 0.149 0.000 1.113 300 A CA -0.497 51.646 52.037 0.177 0.000 0.779 300 A CB 1.461 20.534 19.000 0.122 0.000 1.307 300 A HN 0.531 nan 8.150 nan 0.000 0.436 301 Y N 0.545 120.834 120.300 -0.018 0.000 2.335 301 Y HA 0.475 5.024 4.550 -0.002 0.000 0.339 301 Y C -0.437 175.477 175.900 0.024 0.000 0.987 301 Y CA -1.481 56.602 58.100 -0.028 0.000 1.140 301 Y CB 1.271 39.694 38.460 -0.061 0.000 1.173 301 Y HN 0.568 nan 8.280 nan 0.000 0.486 302 C N 9.578 128.742 119.300 -0.225 0.000 2.955 302 C HA 0.337 4.796 4.460 -0.002 0.000 0.262 302 C C -2.303 172.593 174.990 -0.156 0.000 1.279 302 C CA -1.419 57.538 59.018 -0.102 0.000 1.615 302 C CB -0.840 26.949 27.740 0.082 0.000 1.755 302 C HN 0.616 nan 8.230 nan 0.000 0.452 303 P HA 0.284 nan 4.420 nan 0.000 0.276 303 P C -0.614 176.964 177.300 0.462 0.000 1.252 303 P CA 0.312 63.373 63.100 -0.066 0.000 0.802 303 P CB 0.985 32.589 31.700 -0.160 0.000 1.035 304 H N 0.031 119.266 119.070 0.275 0.000 2.615 304 H HA 0.620 5.175 4.556 -0.002 0.000 0.346 304 H C -0.477 175.019 175.328 0.280 0.000 1.200 304 H CA -0.784 55.447 56.048 0.305 0.000 1.264 304 H CB 0.651 30.616 29.762 0.338 0.000 1.699 304 H HN 0.218 nan 8.280 nan 0.000 0.567 305 L N 1.918 123.226 121.223 0.140 0.000 2.446 305 L HA 0.314 4.652 4.340 -0.002 0.000 0.268 305 L C -2.005 174.705 176.870 -0.267 0.000 0.975 305 L CA -0.419 54.240 54.840 -0.303 0.000 0.848 305 L CB 0.357 41.837 42.059 -0.965 0.000 1.225 305 L HN 0.529 nan 8.230 nan 0.000 0.410 306 Y N 5.557 125.874 120.300 0.029 0.000 2.563 306 Y HA 0.453 5.002 4.550 -0.002 0.000 0.351 306 Y C -2.279 173.640 175.900 0.031 0.000 1.087 306 Y CA -1.864 56.274 58.100 0.064 0.000 1.272 306 Y CB 1.205 39.720 38.460 0.092 0.000 1.095 306 Y HN 0.538 nan 8.280 nan 0.000 0.620 307 P HA 0.062 nan 4.420 nan 0.000 0.265 307 P C 1.098 178.415 177.300 0.029 0.000 1.193 307 P CA 0.192 63.308 63.100 0.028 0.000 0.765 307 P CB 1.046 32.725 31.700 -0.034 0.000 0.823 308 L N 2.630 123.874 121.223 0.035 0.000 2.051 308 L HA -0.120 4.219 4.340 -0.002 0.000 0.214 308 L C -0.489 176.380 176.870 -0.001 0.000 1.076 308 L CA 1.478 56.331 54.840 0.023 0.000 0.758 308 L CB -1.661 40.409 42.059 0.018 0.000 0.890 308 L HN 0.534 nan 8.230 nan 0.000 0.433 319 L N 1.669 122.891 121.223 -0.001 0.000 2.081 319 L HA 0.155 4.494 4.340 -0.002 0.000 0.212 319 L C 3.081 179.949 176.870 -0.004 0.000 1.080 319 L CA 3.280 58.120 54.840 -0.001 0.000 0.754 319 L CB -0.768 41.291 42.059 -0.001 0.000 0.893 319 L HN 0.751 nan 8.230 nan 0.000 0.433 320 A N -0.704 122.111 122.820 -0.009 0.000 1.978 320 A HA -0.220 4.099 4.320 -0.002 0.000 0.220 320 A C 2.405 179.977 177.584 -0.020 0.000 1.170 320 A CA 1.781 53.807 52.037 -0.018 0.000 0.636 320 A CB -0.487 18.497 19.000 -0.027 0.000 0.810 320 A HN 0.535 nan 8.150 nan 0.000 0.448 321 R N -1.184 119.310 120.500 -0.010 0.000 2.062 321 R HA -0.045 4.294 4.340 -0.002 0.000 0.229 321 R C 2.312 178.618 176.300 0.012 0.000 1.128 321 R CA 1.647 57.748 56.100 0.001 0.000 0.960 321 R CB -0.795 29.510 30.300 0.008 0.000 0.855 321 R HN 0.491 nan 8.270 nan 0.000 0.432 322 T N 2.083 116.642 114.554 0.009 0.000 2.635 322 T HA -0.170 4.178 4.350 -0.002 0.000 0.267 322 T C 1.929 176.638 174.700 0.014 0.000 1.040 322 T CA 1.370 63.477 62.100 0.012 0.000 1.156 322 T CB -0.310 68.563 68.868 0.008 0.000 0.863 322 T HN 0.102 nan 8.240 nan 0.000 0.430 323 L N 0.544 121.773 121.223 0.009 0.000 2.012 323 L HA -0.168 4.171 4.340 -0.002 0.000 0.210 323 L C 2.974 179.854 176.870 0.017 0.000 1.073 323 L CA 1.442 56.288 54.840 0.011 0.000 0.748 323 L CB -1.079 40.982 42.059 0.003 0.000 0.891 323 L HN 0.296 nan 8.230 nan 0.000 0.431 324 T N -1.187 113.372 114.554 0.009 0.000 2.746 324 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 324 T C 1.494 176.229 174.700 0.058 0.000 1.039 324 T CA 1.448 63.560 62.100 0.020 0.000 1.142 324 T CB -0.262 68.593 68.868 -0.021 0.000 0.866 324 T HN 0.307 nan 8.240 nan 0.000 0.444 325 D N 0.929 121.360 120.400 0.051 0.000 2.104 325 D HA -0.104 4.535 4.640 -0.002 0.000 0.194 325 D C 2.392 178.717 176.300 0.042 0.000 0.994 325 D CA 1.391 55.418 54.000 0.045 0.000 0.830 325 D CB -0.578 40.241 40.800 0.032 0.000 0.959 325 D HN 0.413 nan 8.370 nan 0.000 0.452 326 V N -0.909 119.029 119.914 0.039 0.000 2.548 326 V HA -0.149 3.970 4.120 -0.002 0.000 0.249 326 V C 2.094 178.226 176.094 0.063 0.000 1.055 326 V CA 1.879 64.204 62.300 0.043 0.000 1.065 326 V CB -0.881 30.960 31.823 0.031 0.000 0.681 326 V HN 0.017 nan 8.190 nan 0.000 0.462 327 T N 1.532 116.125 114.554 0.066 0.000 2.607 327 T HA -0.171 4.177 4.350 -0.002 0.000 0.267 327 T C 1.826 176.608 174.700 0.137 0.000 1.049 327 T CA 2.669 64.825 62.100 0.094 0.000 1.162 327 T CB -0.493 68.418 68.868 0.072 0.000 0.863 327 T HN 0.526 nan 8.240 nan 0.000 0.424 328 I N 1.181 121.808 120.570 0.095 0.000 2.264 328 I HA -0.214 3.955 4.170 -0.002 0.000 0.248 328 I C 2.284 178.505 176.117 0.174 0.000 1.111 328 I CA 1.252 62.608 61.300 0.094 0.000 1.382 328 I CB -0.393 37.603 38.000 -0.008 0.000 1.060 328 I HN 0.188 nan 8.210 nan 0.000 0.418 329 D N 0.907 121.376 120.400 0.114 0.000 2.097 329 D HA -0.110 4.529 4.640 -0.002 0.000 0.197 329 D C 2.284 178.647 176.300 0.104 0.000 0.984 329 D CA 1.554 55.610 54.000 0.093 0.000 0.826 329 D CB -0.209 40.622 40.800 0.053 0.000 0.973 329 D HN 0.340 nan 8.370 nan 0.000 0.460 330 A N 0.333 123.221 122.820 0.113 0.000 1.877 330 A HA -0.163 4.156 4.320 -0.002 0.000 0.216 330 A C 2.175 179.839 177.584 0.133 0.000 1.186 330 A CA 1.425 53.521 52.037 0.098 0.000 0.620 330 A CB -1.302 17.754 19.000 0.095 0.000 0.822 330 A HN 0.399 nan 8.150 nan 0.000 0.443 331 W N 0.886 122.198 121.300 0.020 0.000 2.335 331 W HA -0.261 4.398 4.660 -0.002 0.000 0.311 331 W C 2.459 178.996 176.519 0.030 0.000 1.213 331 W CA 2.460 59.823 57.345 0.031 0.000 1.274 331 W CB -0.163 29.309 29.460 0.019 0.000 1.148 331 W HN 0.356 nan 8.180 nan 0.000 0.498 332 R N 0.413 121.031 120.500 0.198 0.000 2.073 332 R HA -0.158 4.181 4.340 -0.002 0.000 0.234 332 R C 2.259 178.493 176.300 -0.109 0.000 1.134 332 R CA 2.154 58.260 56.100 0.010 0.000 0.952 332 R CB -0.924 29.458 30.300 0.137 0.000 0.850 332 R HN 0.163 nan 8.270 nan 0.000 0.433 333 A N 1.120 123.915 122.820 -0.041 0.000 1.933 333 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 333 A C 1.758 179.302 177.584 -0.066 0.000 1.175 333 A CA 1.632 53.642 52.037 -0.046 0.000 0.628 333 A CB -0.527 18.459 19.000 -0.024 0.000 0.814 333 A HN 0.466 nan 8.150 nan 0.000 0.444 334 N N -0.490 118.150 118.700 -0.100 0.000 2.250 334 N HA -0.076 4.663 4.740 -0.002 0.000 0.181 334 N C 1.724 177.164 175.510 -0.116 0.000 1.017 334 N CA 1.754 54.758 53.050 -0.076 0.000 0.866 334 N CB -0.726 37.719 38.487 -0.069 0.000 0.985 334 N HN 0.451 nan 8.380 nan 0.000 0.429 335 T N 1.423 115.792 114.554 -0.309 0.000 2.708 335 T HA -0.078 4.271 4.350 -0.002 0.000 0.266 335 T C 2.020 176.627 174.700 -0.155 0.000 1.037 335 T CA 1.453 63.391 62.100 -0.271 0.000 1.146 335 T CB -0.392 67.985 68.868 -0.818 0.000 0.865 335 T HN 0.314 nan 8.240 nan 0.000 0.435 336 A N 1.564 124.291 122.820 -0.155 0.000 1.892 336 A HA -0.267 4.052 4.320 -0.002 0.000 0.218 336 A C 2.150 179.679 177.584 -0.091 0.000 1.188 336 A CA 2.203 54.181 52.037 -0.098 0.000 0.631 336 A CB -1.110 17.851 19.000 -0.065 0.000 0.822 336 A HN 0.761 nan 8.150 nan 0.000 0.447 337 H N -0.740 118.239 119.070 -0.152 0.000 2.321 337 H HA -0.102 4.453 4.556 -0.002 0.000 0.300 337 H C 1.972 177.180 175.328 -0.200 0.000 1.087 337 H CA 1.958 57.917 56.048 -0.147 0.000 1.319 337 H CB -0.116 29.572 29.762 -0.123 0.000 1.379 337 H HN 0.421 nan 8.280 nan 0.000 0.501 338 T N 0.887 115.125 114.554 -0.525 0.000 2.821 338 T HA -0.017 4.332 4.350 -0.002 0.000 0.267 338 T C 2.225 176.502 174.700 -0.705 0.000 1.046 338 T CA 0.979 62.652 62.100 -0.711 0.000 1.139 338 T CB -0.468 67.958 68.868 -0.737 0.000 0.871 338 T HN 0.511 nan 8.240 nan 0.000 0.454 339 A N 1.861 124.342 122.820 -0.565 0.000 1.933 339 A HA -0.131 4.188 4.320 -0.002 0.000 0.218 339 A C 2.379 179.816 177.584 -0.245 0.000 1.175 339 A CA 1.324 53.156 52.037 -0.341 0.000 0.628 339 A CB -0.467 18.448 19.000 -0.141 0.000 0.814 339 A HN 0.373 nan 8.150 nan 0.000 0.444 340 R N -0.713 119.643 120.500 -0.240 0.000 2.070 340 R HA -0.108 4.231 4.340 -0.002 0.000 0.233 340 R C 2.083 178.252 176.300 -0.218 0.000 1.137 340 R CA 1.600 57.587 56.100 -0.189 0.000 0.945 340 R CB -0.699 29.508 30.300 -0.154 0.000 0.845 340 R HN 0.399 nan 8.270 nan 0.000 0.430 341 V N 1.706 121.415 119.914 -0.342 0.000 2.332 341 V HA -0.236 3.883 4.120 -0.002 0.000 0.248 341 V C 2.172 178.134 176.094 -0.220 0.000 1.055 341 V CA 1.673 63.789 62.300 -0.306 0.000 1.038 341 V CB -0.404 31.164 31.823 -0.426 0.000 0.651 341 V HN 0.318 nan 8.190 nan 0.000 0.450 342 L N 0.059 121.138 121.223 -0.241 0.000 2.552 342 L HA 0.266 4.605 4.340 -0.002 0.000 0.227 342 L C 1.443 178.248 176.870 -0.109 0.000 1.146 342 L CA 0.925 55.663 54.840 -0.169 0.000 0.858 342 L CB -0.306 41.641 42.059 -0.188 0.000 0.969 342 L HN 0.565 nan 8.230 nan 0.000 0.451 343 G N -0.484 108.252 108.800 -0.107 0.000 2.189 343 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.113 343 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.113 343 G C -0.247 174.622 174.900 -0.052 0.000 1.038 343 G CA -0.445 44.615 45.100 -0.068 0.000 0.704 343 G HN 0.279 nan 8.290 nan 0.000 0.490 344 D N -1.414 118.943 120.400 -0.073 0.000 2.778 344 D HA -0.154 4.485 4.640 -0.002 0.000 0.246 344 D C 0.895 177.175 176.300 -0.034 0.000 1.107 344 D CA 1.335 55.301 54.000 -0.056 0.000 0.732 344 D CB -1.733 39.046 40.800 -0.035 0.000 1.055 344 D HN 1.631 nan 8.370 nan 0.000 0.429 345 V N -3.023 116.866 119.914 -0.041 0.000 2.837 345 V HA 0.752 4.871 4.120 -0.002 0.000 0.310 345 V C -2.159 173.924 176.094 -0.017 0.000 1.059 345 V CA -1.699 60.606 62.300 0.007 0.000 1.004 345 V CB 1.341 33.179 31.823 0.025 0.000 1.045 345 V HN -0.180 nan 8.190 nan 0.000 0.465 346 P HA 0.370 nan 4.420 nan 0.000 0.269 346 P C -0.701 176.567 177.300 -0.053 0.000 1.215 346 P CA 0.234 63.268 63.100 -0.111 0.000 0.780 346 P CB 0.296 31.890 31.700 -0.176 0.000 0.898 347 I N 2.566 123.086 120.570 -0.082 0.000 2.441 347 I HA 0.414 4.583 4.170 -0.002 0.000 0.295 347 I C 0.070 176.163 176.117 -0.039 0.000 0.994 347 I CA -0.587 60.708 61.300 -0.010 0.000 1.144 347 I CB 1.353 39.359 38.000 0.010 0.000 1.314 347 I HN 0.101 nan 8.210 nan 0.000 0.445 348 I N 6.195 126.764 120.570 -0.000 0.000 2.418 348 I HA 0.221 4.390 4.170 -0.002 0.000 0.287 348 I C -0.649 175.536 176.117 0.114 0.000 1.008 348 I CA -0.845 60.471 61.300 0.026 0.000 1.104 348 I CB 1.981 40.003 38.000 0.037 0.000 1.264 348 I HN 0.341 nan 8.210 nan 0.000 0.438 349 L N 6.676 127.983 121.223 0.141 0.000 2.454 349 L HA 0.345 4.684 4.340 -0.002 0.000 0.284 349 L C 1.189 178.187 176.870 0.213 0.000 1.139 349 L CA 0.466 55.422 54.840 0.193 0.000 0.911 349 L CB 0.462 42.570 42.059 0.081 0.000 1.262 349 L HN 0.736 nan 8.230 nan 0.000 0.453 350 G N 3.925 112.884 108.800 0.265 0.000 2.511 350 G HA2 -0.063 3.896 3.960 -0.002 0.000 0.217 350 G HA3 -0.063 3.896 3.960 -0.002 0.000 0.217 350 G C 0.371 175.311 174.900 0.067 0.000 1.133 350 G CA 0.185 45.437 45.100 0.253 0.000 0.792 350 G HN 0.604 nan 8.290 nan 0.000 0.539 351 E N -0.896 119.251 120.200 -0.088 0.000 2.349 351 E HA 0.429 4.778 4.350 -0.002 0.000 0.290 351 E C -1.956 174.679 176.600 0.059 0.000 0.901 351 E CA -0.776 55.560 56.400 -0.105 0.000 0.800 351 E CB 1.388 30.695 29.700 -0.656 0.000 1.303 351 E HN 0.081 nan 8.360 nan 0.000 0.397 352 F N 2.113 121.962 119.950 -0.169 0.000 2.631 352 F HA 0.888 5.414 4.527 -0.002 0.000 0.308 352 F C -0.839 174.718 175.800 -0.404 0.000 1.097 352 F CA -0.133 57.583 58.000 -0.473 0.000 0.952 352 F CB 1.919 40.631 39.000 -0.479 0.000 1.307 352 F HN 0.472 nan 8.300 nan 0.000 0.450 353 G N 2.312 110.573 108.800 -0.900 0.000 2.466 353 G HA2 0.600 4.559 3.960 -0.002 0.000 0.291 353 G HA3 0.600 4.559 3.960 -0.002 0.000 0.291 353 G C -2.313 172.231 174.900 -0.594 0.000 1.460 353 G CA -0.365 44.192 45.100 -0.904 0.000 0.791 353 G HN 1.671 nan 8.290 nan 0.000 0.505 354 L N -2.208 118.592 121.223 -0.705 0.000 2.892 354 L HA 0.776 5.115 4.340 -0.002 0.000 0.269 354 L C -1.613 174.518 176.870 -1.231 0.000 1.058 354 L CA -1.152 52.928 54.840 -1.267 0.000 0.923 354 L CB 2.012 43.746 42.059 -0.541 0.000 1.518 354 L HN 0.488 nan 8.230 nan 0.000 0.402 355 D N 1.572 121.276 120.400 -1.160 0.000 2.368 355 D HA 0.085 4.724 4.640 -0.002 0.000 0.268 355 D C 1.304 177.508 176.300 -0.159 0.000 1.298 355 D CA 0.743 54.481 54.000 -0.437 0.000 0.938 355 D CB 1.438 42.184 40.800 -0.091 0.000 1.101 355 D HN 0.753 nan 8.370 nan 0.000 0.509 356 T N -0.408 114.127 114.554 -0.033 0.000 3.051 356 T HA -0.159 4.190 4.350 -0.002 0.000 0.269 356 T C 1.594 176.307 174.700 0.023 0.000 1.127 356 T CA 1.292 63.402 62.100 0.018 0.000 1.107 356 T CB -0.374 68.519 68.868 0.043 0.000 0.898 356 T HN 0.400 nan 8.240 nan 0.000 0.517 357 T N -0.321 114.251 114.554 0.031 0.000 3.148 357 T HA 0.344 4.693 4.350 -0.002 0.000 0.253 357 T C 0.593 175.307 174.700 0.023 0.000 1.134 357 T CA -0.392 61.730 62.100 0.036 0.000 1.051 357 T CB -0.614 68.287 68.868 0.055 0.000 0.959 357 T HN 0.386 nan 8.240 nan 0.000 0.525 358 L N 1.630 122.856 121.223 0.006 0.000 2.418 358 L HA 0.419 4.758 4.340 -0.002 0.000 0.265 358 L C -2.163 174.708 176.870 0.002 0.000 1.143 358 L CA -2.636 52.203 54.840 -0.002 0.000 0.809 358 L CB 0.030 42.071 42.059 -0.032 0.000 1.124 358 L HN -0.083 nan 8.230 nan 0.000 0.456 359 P HA 0.022 nan 4.420 nan 0.000 0.260 359 P C 0.680 177.984 177.300 0.006 0.000 1.185 359 P CA 0.817 63.921 63.100 0.006 0.000 0.763 359 P CB 0.468 32.169 31.700 0.003 0.000 0.776 360 G N 3.140 111.952 108.800 0.020 0.000 2.162 360 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.260 360 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.260 360 G C 1.179 176.121 174.900 0.070 0.000 0.976 360 G CA 0.428 45.551 45.100 0.037 0.000 0.655 360 G HN 0.674 nan 8.290 nan 0.000 0.533 361 A N 0.088 122.943 122.820 0.059 0.000 1.940 361 A HA 0.037 4.355 4.320 -0.002 0.000 0.219 361 A C 2.180 179.855 177.584 0.152 0.000 1.176 361 A CA 2.399 54.496 52.037 0.100 0.000 0.631 361 A CB -0.410 18.619 19.000 0.048 0.000 0.814 361 A HN 0.701 nan 8.150 nan 0.000 0.446 362 R N -0.458 120.098 120.500 0.094 0.000 2.073 362 R HA -0.119 4.220 4.340 -0.002 0.000 0.229 362 R C 1.420 177.767 176.300 0.079 0.000 1.120 362 R CA 1.591 57.737 56.100 0.076 0.000 0.967 362 R CB -0.317 30.006 30.300 0.037 0.000 0.862 362 R HN 0.401 nan 8.270 nan 0.000 0.436 363 D N -0.315 120.133 120.400 0.079 0.000 2.104 363 D HA -0.223 4.416 4.640 -0.002 0.000 0.194 363 D C 1.511 177.864 176.300 0.090 0.000 0.994 363 D CA 1.393 55.434 54.000 0.069 0.000 0.830 363 D CB -0.418 40.421 40.800 0.064 0.000 0.959 363 D HN 0.303 nan 8.370 nan 0.000 0.452 364 Y N 1.103 121.416 120.300 0.021 0.000 2.114 364 Y HA -0.149 4.400 4.550 -0.002 0.000 0.284 364 Y C 2.107 178.040 175.900 0.055 0.000 1.143 364 Y CA 1.259 59.368 58.100 0.015 0.000 1.135 364 Y CB -0.497 37.971 38.460 0.014 0.000 0.980 364 Y HN -0.074 nan 8.280 nan 0.000 0.499 365 I N 0.545 121.133 120.570 0.031 0.000 2.118 365 I HA -0.352 3.817 4.170 -0.002 0.000 0.241 365 I C 2.334 178.523 176.117 0.120 0.000 1.070 365 I CA 2.089 63.490 61.300 0.169 0.000 1.327 365 I CB -0.490 37.700 38.000 0.317 0.000 1.034 365 I HN 0.316 nan 8.210 nan 0.000 0.405 366 E N 0.070 120.302 120.200 0.054 0.000 2.153 366 E HA -0.277 4.072 4.350 -0.002 0.000 0.194 366 E C 2.187 178.764 176.600 -0.039 0.000 0.988 366 E CA 0.902 57.316 56.400 0.023 0.000 0.811 366 E CB -0.076 29.624 29.700 0.001 0.000 0.746 366 E HN 0.236 nan 8.360 nan 0.000 0.466 367 R N 0.860 121.292 120.500 -0.114 0.000 2.066 367 R HA -0.111 4.228 4.340 -0.002 0.000 0.232 367 R C 2.049 178.184 176.300 -0.274 0.000 1.131 367 R CA 1.232 57.236 56.100 -0.161 0.000 0.955 367 R CB -0.722 29.498 30.300 -0.132 0.000 0.851 367 R HN 0.011 nan 8.270 nan 0.000 0.432 368 V N 0.084 119.697 119.914 -0.502 0.000 2.343 368 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 368 V C 1.896 177.648 176.094 -0.571 0.000 1.051 368 V CA 1.871 63.727 62.300 -0.740 0.000 1.036 368 V CB -0.680 30.265 31.823 -1.465 0.000 0.654 368 V HN 0.293 nan 8.190 nan 0.000 0.451 369 Y N 1.305 121.385 120.300 -0.367 0.000 2.224 369 Y HA -0.121 4.428 4.550 -0.002 0.000 0.289 369 Y C 2.501 178.294 175.900 -0.177 0.000 1.146 369 Y CA 1.635 59.616 58.100 -0.199 0.000 1.182 369 Y CB -0.890 37.509 38.460 -0.101 0.000 0.983 369 Y HN 0.280 nan 8.280 nan 0.000 0.524 370 G N -1.418 107.345 108.800 -0.061 0.000 2.402 370 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.216 370 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.216 370 G C 1.741 176.562 174.900 -0.131 0.000 1.162 370 G CA 1.454 46.485 45.100 -0.115 0.000 0.777 370 G HN 0.308 nan 8.290 nan 0.000 0.539 371 T N 1.808 116.282 114.554 -0.134 0.000 2.708 371 T HA -0.019 4.330 4.350 -0.002 0.000 0.266 371 T C 2.834 177.495 174.700 -0.064 0.000 1.037 371 T CA 1.571 63.616 62.100 -0.091 0.000 1.146 371 T CB -0.431 68.380 68.868 -0.095 0.000 0.865 371 T HN 0.364 nan 8.240 nan 0.000 0.435 372 A N 1.837 124.588 122.820 -0.115 0.000 1.883 372 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 372 A C 2.288 179.868 177.584 -0.005 0.000 1.186 372 A CA 2.138 54.137 52.037 -0.063 0.000 0.624 372 A CB -0.702 18.203 19.000 -0.159 0.000 0.822 372 A HN 0.471 nan 8.150 nan 0.000 0.444 373 R N -0.060 120.411 120.500 -0.049 0.000 2.083 373 R HA -0.197 4.142 4.340 -0.002 0.000 0.237 373 R C 2.007 178.247 176.300 -0.100 0.000 1.137 373 R CA 2.013 58.042 56.100 -0.118 0.000 0.951 373 R CB -0.344 29.659 30.300 -0.494 0.000 0.851 373 R HN 0.695 nan 8.270 nan 0.000 0.434 374 E N -0.095 120.040 120.200 -0.110 0.000 2.150 374 E HA -0.164 4.185 4.350 -0.002 0.000 0.193 374 E C 1.906 178.500 176.600 -0.010 0.000 0.985 374 E CA 1.347 57.708 56.400 -0.065 0.000 0.814 374 E CB -0.031 29.628 29.700 -0.067 0.000 0.752 374 E HN 0.463 nan 8.360 nan 0.000 0.466 375 M N -0.413 119.185 119.600 -0.002 0.000 2.619 375 M HA 0.090 4.569 4.480 -0.002 0.000 0.251 375 M C 1.042 177.319 176.300 -0.038 0.000 1.106 375 M CA 0.621 55.915 55.300 -0.009 0.000 1.086 375 M CB 0.419 33.025 32.600 0.009 0.000 1.465 375 M HN 0.195 nan 8.290 nan 0.000 0.506 376 G N 1.489 110.303 108.800 0.025 0.000 2.246 376 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.273 376 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.273 376 G C -0.032 174.821 174.900 -0.078 0.000 1.055 376 G CA 0.164 45.267 45.100 0.004 0.000 0.851 376 G HN 0.692 nan 8.290 nan 0.000 0.500 377 A N -0.351 122.479 122.820 0.016 0.000 2.306 377 A HA 0.891 5.210 4.320 -0.002 0.000 0.314 377 A C 1.022 178.617 177.584 0.019 0.000 1.164 377 A CA 0.470 52.505 52.037 -0.004 0.000 0.822 377 A CB 1.038 20.060 19.000 0.037 0.000 1.130 377 A HN 1.706 nan 8.150 nan 0.000 0.496 378 G N -0.313 108.456 108.800 -0.052 0.000 2.606 378 G HA2 0.501 4.460 3.960 -0.002 0.000 0.252 378 G HA3 0.501 4.460 3.960 -0.002 0.000 0.252 378 G C -0.637 174.258 174.900 -0.008 0.000 1.206 378 G CA -0.170 44.865 45.100 -0.108 0.000 0.861 378 G HN 1.008 nan 8.290 nan 0.000 0.561 379 V N 0.301 120.253 119.914 0.064 0.000 2.686 379 V HA 0.552 4.671 4.120 -0.002 0.000 0.306 379 V C -0.227 176.073 176.094 0.343 0.000 1.065 379 V CA -0.863 61.528 62.300 0.152 0.000 0.894 379 V CB 1.906 33.743 31.823 0.024 0.000 1.004 379 V HN 1.022 nan 8.190 nan 0.000 0.424 380 S N 3.715 119.629 115.700 0.358 0.000 2.640 380 S HA 0.622 5.091 4.470 -0.002 0.000 0.320 380 S C -0.974 173.762 174.600 0.226 0.000 1.097 380 S CA -0.608 57.772 58.200 0.300 0.000 1.092 380 S CB 0.841 64.191 63.200 0.250 0.000 0.988 380 S HN 0.688 nan 8.310 nan 0.000 0.470 381 Y N 3.737 124.043 120.300 0.010 0.000 2.411 381 Y HA 0.317 4.866 4.550 -0.002 0.000 0.333 381 Y C -0.142 175.852 175.900 0.156 0.000 1.186 381 Y CA -0.354 57.726 58.100 -0.032 0.000 1.381 381 Y CB 0.576 38.911 38.460 -0.208 0.000 1.273 381 Y HN 0.843 nan 8.280 nan 0.000 0.546 382 W N 8.353 129.294 121.300 -0.598 0.000 2.288 382 W HA 0.465 5.124 4.660 -0.002 0.000 0.325 382 W C -1.211 175.277 176.519 -0.052 0.000 1.019 382 W CA -0.108 57.131 57.345 -0.176 0.000 1.403 382 W CB 0.717 30.173 29.460 -0.007 0.000 1.226 382 W HN 0.790 nan 8.180 nan 0.000 0.391 383 S N 1.483 117.177 115.700 -0.010 0.000 2.724 383 S HA 0.249 4.718 4.470 -0.002 0.000 0.278 383 S C 0.640 175.236 174.600 -0.006 0.000 1.190 383 S CA 0.049 58.110 58.200 -0.231 0.000 0.860 383 S CB 1.109 63.512 63.200 -1.328 0.000 1.206 383 S HN 0.330 nan 8.310 nan 0.000 0.507 384 S N -0.239 115.330 115.700 -0.218 0.000 2.461 384 S HA 0.092 4.561 4.470 -0.002 0.000 0.228 384 S C 0.042 174.539 174.600 -0.171 0.000 1.005 384 S CA 0.609 58.599 58.200 -0.350 0.000 0.942 384 S CB -1.201 61.750 63.200 -0.414 0.000 0.776 384 S HN 0.748 nan 8.310 nan 0.000 0.514 385 D N 4.165 124.444 120.400 -0.202 0.000 2.548 385 D HA 0.186 4.825 4.640 -0.002 0.000 0.231 385 D C -2.498 173.785 176.300 -0.028 0.000 1.142 385 D CA -0.343 53.584 54.000 -0.122 0.000 0.866 385 D CB -0.012 40.667 40.800 -0.201 0.000 1.190 385 D HN 0.226 nan 8.370 nan 0.000 0.469 386 P HA 0.240 nan 4.420 nan 0.000 0.265 386 P C 0.138 177.466 177.300 0.047 0.000 1.187 386 P CA 0.325 63.455 63.100 0.050 0.000 0.766 386 P CB 0.758 32.479 31.700 0.034 0.000 0.820 387 G N 3.532 112.384 108.800 0.087 0.000 2.339 387 G HA2 0.008 3.967 3.960 -0.002 0.000 0.381 387 G HA3 0.008 3.967 3.960 -0.002 0.000 0.381 387 G C -2.650 172.358 174.900 0.180 0.000 1.400 387 G CA -0.716 44.452 45.100 0.113 0.000 1.002 387 G HN 0.228 nan 8.290 nan 0.000 0.633 388 P HA -0.025 nan 4.420 nan 0.000 0.228 388 P C 1.017 178.519 177.300 0.337 0.000 1.151 388 P CA 1.140 64.385 63.100 0.241 0.000 0.770 388 P CB 0.110 31.948 31.700 0.229 0.000 0.786 389 W N 1.156 122.538 121.300 0.136 0.000 2.476 389 W HA 0.200 4.859 4.660 -0.002 0.000 0.281 389 W C 1.804 178.488 176.519 0.275 0.000 1.230 389 W CA 1.099 58.575 57.345 0.218 0.000 1.287 389 W CB -1.094 28.501 29.460 0.225 0.000 1.108 389 W HN -0.116 nan 8.180 nan 0.000 0.567 390 G N 0.255 109.294 108.800 0.399 0.000 2.557 390 G HA2 0.229 4.188 3.960 -0.002 0.000 0.292 390 G HA3 0.229 4.188 3.960 -0.002 0.000 0.292 390 G C -1.626 173.291 174.900 0.028 0.000 1.237 390 G CA -0.772 44.466 45.100 0.230 0.000 0.978 390 G HN -0.185 nan 8.290 nan 0.000 0.498 391 P HA -0.002 nan 4.420 nan 0.000 0.221 391 P C -0.627 176.225 177.300 -0.746 0.000 1.150 391 P CA 1.093 63.903 63.100 -0.482 0.000 0.800 391 P CB 0.126 31.424 31.700 -0.671 0.000 0.787 392 Y N -1.396 118.895 120.300 -0.014 0.000 2.512 392 Y HA 0.404 4.953 4.550 -0.002 0.000 0.348 392 Y C 0.854 176.763 175.900 0.015 0.000 0.990 392 Y CA -1.274 56.824 58.100 -0.003 0.000 1.033 392 Y CB 1.174 39.620 38.460 -0.024 0.000 1.259 392 Y HN -0.315 nan 8.280 nan 0.000 0.461 393 L N 3.638 124.963 121.223 0.170 0.000 2.468 393 L HA 0.251 4.590 4.340 -0.002 0.000 0.254 393 L C -1.391 175.537 176.870 0.097 0.000 1.171 393 L CA -1.690 53.219 54.840 0.114 0.000 0.809 393 L CB 0.688 42.800 42.059 0.088 0.000 1.155 393 L HN 0.454 nan 8.230 nan 0.000 0.473 394 P HA -0.192 nan 4.420 nan 0.000 0.217 394 P C 0.592 177.907 177.300 0.025 0.000 1.148 394 P CA 1.225 64.348 63.100 0.038 0.000 0.828 394 P CB -0.000 31.716 31.700 0.028 0.000 0.783 395 D N -2.246 118.173 120.400 0.032 0.000 2.355 395 D HA 0.061 4.700 4.640 -0.002 0.000 0.218 395 D C 1.465 177.775 176.300 0.017 0.000 1.004 395 D CA 0.925 54.937 54.000 0.019 0.000 0.880 395 D CB -0.693 40.120 40.800 0.022 0.000 0.911 395 D HN 0.262 nan 8.370 nan 0.000 0.528 396 G N -0.715 108.110 108.800 0.041 0.000 2.218 396 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.216 396 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.216 396 G C 0.393 175.373 174.900 0.133 0.000 0.994 396 G CA 0.050 45.173 45.100 0.037 0.000 0.637 396 G HN 0.420 nan 8.290 nan 0.000 0.505 397 T N 2.646 117.269 114.554 0.116 0.000 2.908 397 T HA 0.350 4.699 4.350 -0.002 0.000 0.301 397 T C 0.614 175.412 174.700 0.163 0.000 1.019 397 T CA 0.393 62.563 62.100 0.117 0.000 1.152 397 T CB 0.912 69.825 68.868 0.074 0.000 0.966 397 T HN 0.457 nan 8.240 nan 0.000 0.540 398 Q N 2.042 121.929 119.800 0.145 0.000 2.364 398 Q HA 0.239 4.578 4.340 -0.002 0.000 0.267 398 Q C 1.041 177.029 176.000 -0.020 0.000 0.999 398 Q CA -0.249 55.575 55.803 0.035 0.000 0.886 398 Q CB 0.541 29.294 28.738 0.025 0.000 1.243 398 Q HN 0.816 nan 8.270 nan 0.000 0.415 399 T N -1.239 113.259 114.554 -0.093 0.000 2.824 399 T HA 0.179 4.528 4.350 -0.002 0.000 0.277 399 T C 1.101 175.764 174.700 -0.061 0.000 0.975 399 T CA -0.816 61.254 62.100 -0.050 0.000 0.966 399 T CB 0.546 69.395 68.868 -0.031 0.000 1.054 399 T HN 0.709 nan 8.240 nan 0.000 0.533 400 L N 0.162 121.367 121.223 -0.031 0.000 2.197 400 L HA -0.085 4.254 4.340 -0.002 0.000 0.215 400 L C 2.173 179.007 176.870 -0.060 0.000 1.095 400 L CA 1.387 56.209 54.840 -0.030 0.000 0.764 400 L CB -0.584 41.471 42.059 -0.007 0.000 0.897 400 L HN 0.686 nan 8.230 nan 0.000 0.436 401 L N -0.895 120.271 121.223 -0.094 0.000 2.046 401 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 401 L C 2.364 179.150 176.870 -0.141 0.000 1.077 401 L CA 1.707 56.458 54.840 -0.149 0.000 0.747 401 L CB -0.456 41.478 42.059 -0.208 0.000 0.896 401 L HN 0.118 nan 8.230 nan 0.000 0.432 402 V N -0.197 119.632 119.914 -0.141 0.000 2.231 402 V HA -0.369 3.750 4.120 -0.002 0.000 0.248 402 V C 2.242 178.310 176.094 -0.042 0.000 1.054 402 V CA 2.215 64.456 62.300 -0.098 0.000 1.015 402 V CB -0.836 30.916 31.823 -0.117 0.000 0.638 402 V HN 0.448 nan 8.190 nan 0.000 0.444 403 D N -0.339 120.041 120.400 -0.034 0.000 2.178 403 D HA -0.106 4.532 4.640 -0.002 0.000 0.202 403 D C 2.289 178.572 176.300 -0.027 0.000 0.974 403 D CA 1.690 55.683 54.000 -0.011 0.000 0.841 403 D CB -0.416 40.381 40.800 -0.005 0.000 0.953 403 D HN 0.460 nan 8.370 nan 0.000 0.478 404 T N 1.086 115.602 114.554 -0.063 0.000 2.708 404 T HA -0.053 4.296 4.350 -0.002 0.000 0.266 404 T C 2.151 176.756 174.700 -0.158 0.000 1.037 404 T CA 0.624 62.667 62.100 -0.096 0.000 1.146 404 T CB -0.155 68.649 68.868 -0.107 0.000 0.865 404 T HN 0.148 nan 8.240 nan 0.000 0.435 405 L N 0.746 121.856 121.223 -0.189 0.000 2.240 405 L HA 0.120 4.459 4.340 -0.002 0.000 0.211 405 L C 1.269 178.092 176.870 -0.079 0.000 1.106 405 L CA 0.392 55.083 54.840 -0.248 0.000 0.793 405 L CB -0.497 41.405 42.059 -0.262 0.000 0.927 405 L HN 0.180 nan 8.230 nan 0.000 0.446 406 N N 1.873 120.582 118.700 0.016 0.000 2.895 406 N HA 0.047 4.786 4.740 -0.002 0.000 0.277 406 N C -0.750 174.878 175.510 0.197 0.000 1.185 406 N CA 0.371 53.511 53.050 0.150 0.000 1.106 406 N CB 0.105 38.680 38.487 0.146 0.000 1.422 406 N HN 0.013 nan 8.380 nan 0.000 0.521 407 K N 1.890 122.440 120.400 0.249 0.000 2.385 407 K HA 0.522 4.841 4.320 -0.002 0.000 0.248 407 K C -2.708 174.110 176.600 0.363 0.000 0.955 407 K CA -2.100 54.329 56.287 0.238 0.000 0.816 407 K CB 1.260 33.864 32.500 0.173 0.000 1.250 407 K HN 0.163 nan 8.250 nan 0.000 0.434 408 P HA 0.031 nan 4.420 nan 0.000 0.266 408 P C -1.115 176.396 177.300 0.351 0.000 1.195 408 P CA 0.322 63.515 63.100 0.156 0.000 0.768 408 P CB 0.067 31.803 31.700 0.060 0.000 0.838 409 Y N 0.693 121.009 120.300 0.027 0.000 2.624 409 Y HA 0.670 5.219 4.550 -0.002 0.000 0.334 409 Y C -3.271 172.443 175.900 -0.310 0.000 1.155 409 Y CA -3.599 54.373 58.100 -0.214 0.000 1.046 409 Y CB 0.248 38.633 38.460 -0.126 0.000 1.316 409 Y HN 0.155 nan 8.280 nan 0.000 0.457 410 P HA 0.433 nan 4.420 nan 0.000 0.287 410 P C -0.314 176.723 177.300 -0.440 0.000 1.294 410 P CA -0.239 62.537 63.100 -0.540 0.000 0.776 410 P CB 1.474 32.816 31.700 -0.597 0.000 0.889 411 R N 2.745 122.989 120.500 -0.427 0.000 2.112 411 R HA 0.343 4.682 4.340 -0.002 0.000 0.216 411 R C 0.388 176.600 176.300 -0.146 0.000 1.080 411 R CA 0.791 56.744 56.100 -0.245 0.000 0.996 411 R CB 0.246 30.399 30.300 -0.245 0.000 0.902 411 R HN 0.487 nan 8.270 nan 0.000 0.449 412 A N 0.622 123.338 122.820 -0.173 0.000 2.497 412 A HA 0.466 4.785 4.320 -0.002 0.000 0.280 412 A C -1.153 176.337 177.584 -0.156 0.000 1.065 412 A CA -0.626 51.327 52.037 -0.140 0.000 0.781 412 A CB 1.485 20.432 19.000 -0.088 0.000 1.289 412 A HN -0.042 nan 8.150 nan 0.000 0.415 413 V N 1.845 121.649 119.914 -0.183 0.000 2.435 413 V HA 0.600 4.719 4.120 -0.002 0.000 0.290 413 V C 0.956 176.970 176.094 -0.133 0.000 1.030 413 V CA -0.094 62.098 62.300 -0.181 0.000 0.881 413 V CB 1.633 33.310 31.823 -0.244 0.000 0.983 413 V HN 1.269 nan 8.190 nan 0.000 0.445 414 A N 4.137 126.897 122.820 -0.100 0.000 3.026 414 A HA 0.658 4.977 4.320 -0.002 0.000 0.272 414 A C 0.897 178.443 177.584 -0.063 0.000 1.782 414 A CA 0.730 52.727 52.037 -0.068 0.000 1.451 414 A CB -1.112 17.856 19.000 -0.052 0.000 1.081 414 A HN 1.762 nan 8.150 nan 0.000 0.611 415 G N -0.303 108.454 108.800 -0.071 0.000 2.361 415 G HA2 0.257 4.216 3.960 -0.002 0.000 0.331 415 G HA3 0.257 4.216 3.960 -0.002 0.000 0.331 415 G C -0.574 174.263 174.900 -0.104 0.000 1.324 415 G CA -0.493 44.571 45.100 -0.060 0.000 0.984 415 G HN 0.548 nan 8.290 nan 0.000 0.586 416 T N 3.545 118.058 114.554 -0.067 0.000 2.728 416 T HA 0.565 4.914 4.350 -0.002 0.000 0.296 416 T C -2.215 172.435 174.700 -0.082 0.000 0.940 416 T CA -0.663 61.383 62.100 -0.089 0.000 1.013 416 T CB 1.480 70.387 68.868 0.066 0.000 0.912 416 T HN 0.495 nan 8.240 nan 0.000 0.484 417 P HA 0.077 nan 4.420 nan 0.000 0.267 417 P C 1.057 178.436 177.300 0.132 0.000 1.209 417 P CA -0.099 62.983 63.100 -0.030 0.000 0.763 417 P CB 0.693 32.357 31.700 -0.059 0.000 0.816 418 T N 0.479 115.110 114.554 0.127 0.000 2.939 418 T HA 0.027 4.376 4.350 -0.002 0.000 0.254 418 T C 0.492 175.283 174.700 0.151 0.000 1.041 418 T CA 0.441 62.621 62.100 0.134 0.000 1.142 418 T CB -0.165 68.754 68.868 0.086 0.000 0.874 418 T HN 0.624 nan 8.240 nan 0.000 0.452 419 E N -0.457 119.846 120.200 0.172 0.000 2.437 419 E HA 0.532 4.881 4.350 -0.002 0.000 0.280 419 E C -1.555 175.225 176.600 0.300 0.000 1.044 419 E CA -1.484 55.018 56.400 0.171 0.000 0.826 419 E CB 1.047 30.785 29.700 0.063 0.000 1.358 419 E HN 0.511 nan 8.360 nan 0.000 0.459 420 W N 0.087 121.412 121.300 0.042 0.000 3.005 420 W HA 0.713 5.372 4.660 -0.002 0.000 0.343 420 W C -1.683 174.863 176.519 0.045 0.000 1.243 420 W CA -0.657 56.711 57.345 0.037 0.000 1.186 420 W CB 0.756 30.239 29.460 0.039 0.000 1.453 420 W HN 0.969 nan 8.180 nan 0.000 0.575 421 S N 0.656 116.494 115.700 0.229 0.000 2.570 421 S HA 0.771 5.240 4.470 -0.002 0.000 0.270 421 S C -0.953 173.799 174.600 0.254 0.000 1.149 421 S CA -0.470 57.755 58.200 0.043 0.000 0.837 421 S CB 1.724 64.928 63.200 0.006 0.000 1.124 421 S HN 1.328 nan 8.310 nan 0.000 0.465 422 S N 0.124 115.934 115.700 0.183 0.000 2.533 422 S HA 0.840 5.309 4.470 -0.002 0.000 0.271 422 S C -0.459 174.223 174.600 0.136 0.000 1.143 422 S CA -0.229 58.107 58.200 0.227 0.000 0.891 422 S CB 1.323 64.746 63.200 0.372 0.000 1.105 422 S HN 1.587 nan 8.310 nan 0.000 0.468 423 T N -0.220 114.408 114.554 0.123 0.000 2.905 423 T HA 0.588 4.937 4.350 -0.002 0.000 0.283 423 T C 1.217 175.980 174.700 0.105 0.000 1.031 423 T CA -0.263 61.886 62.100 0.082 0.000 1.002 423 T CB 0.829 69.723 68.868 0.044 0.000 1.200 423 T HN 0.522 nan 8.240 nan 0.000 0.560 424 S N 1.281 117.019 115.700 0.063 0.000 2.392 424 S HA -0.130 4.338 4.470 -0.002 0.000 0.232 424 S C 1.112 175.730 174.600 0.030 0.000 1.041 424 S CA 1.974 60.208 58.200 0.057 0.000 1.026 424 S CB -0.561 62.645 63.200 0.010 0.000 0.845 424 S HN 0.959 nan 8.310 nan 0.000 0.465 425 D N -0.875 119.483 120.400 -0.070 0.000 2.650 425 D HA 0.219 4.858 4.640 -0.002 0.000 0.265 425 D C 0.162 176.366 176.300 -0.160 0.000 1.339 425 D CA -0.291 53.487 54.000 -0.370 0.000 0.816 425 D CB -0.023 40.525 40.800 -0.420 0.000 1.091 425 D HN 0.147 nan 8.370 nan 0.000 0.483 426 R N 0.007 120.585 120.500 0.130 0.000 2.626 426 R HA 0.612 4.951 4.340 -0.002 0.000 0.274 426 R C -2.241 174.197 176.300 0.229 0.000 1.031 426 R CA -0.911 55.304 56.100 0.192 0.000 0.898 426 R CB 1.722 32.073 30.300 0.084 0.000 1.222 426 R HN 0.115 nan 8.270 nan 0.000 0.455 427 L N 2.390 123.732 121.223 0.198 0.000 2.436 427 L HA 0.510 4.849 4.340 -0.002 0.000 0.268 427 L C -1.622 175.318 176.870 0.116 0.000 0.974 427 L CA -0.160 54.772 54.840 0.152 0.000 0.826 427 L CB 2.169 44.266 42.059 0.063 0.000 1.291 427 L HN 0.742 nan 8.230 nan 0.000 0.406 428 Q N 3.655 123.547 119.800 0.155 0.000 2.337 428 Q HA 0.697 5.036 4.340 -0.002 0.000 0.270 428 Q C -2.087 174.021 176.000 0.180 0.000 1.043 428 Q CA -0.806 55.072 55.803 0.125 0.000 0.794 428 Q CB 2.293 31.094 28.738 0.105 0.000 1.281 428 Q HN 0.726 nan 8.270 nan 0.000 0.446 429 L N 2.303 123.598 121.223 0.119 0.000 2.436 429 L HA 0.603 4.942 4.340 -0.002 0.000 0.268 429 L C -1.403 175.516 176.870 0.081 0.000 0.974 429 L CA 0.106 55.026 54.840 0.133 0.000 0.826 429 L CB 2.542 44.611 42.059 0.016 0.000 1.291 429 L HN 0.593 nan 8.230 nan 0.000 0.406 430 T N 6.075 120.690 114.554 0.101 0.000 2.829 430 T HA 0.716 5.065 4.350 -0.002 0.000 0.282 430 T C -0.334 174.392 174.700 0.043 0.000 0.990 430 T CA -0.082 62.054 62.100 0.061 0.000 1.028 430 T CB 0.876 69.781 68.868 0.063 0.000 0.951 430 T HN 0.467 nan 8.240 nan 0.000 0.460 431 I N 2.244 122.823 120.570 0.015 0.000 2.466 431 I HA 0.300 4.469 4.170 -0.002 0.000 0.289 431 I C 0.131 176.249 176.117 0.002 0.000 1.026 431 I CA -0.824 60.472 61.300 -0.006 0.000 1.078 431 I CB 2.160 40.142 38.000 -0.032 0.000 1.249 431 I HN 0.518 nan 8.210 nan 0.000 0.429 432 E N 7.767 127.971 120.200 0.008 0.000 2.265 432 E HA 0.161 4.510 4.350 -0.002 0.000 0.272 432 E C -2.182 174.418 176.600 0.001 0.000 1.067 432 E CA -1.603 54.804 56.400 0.012 0.000 0.900 432 E CB 0.449 30.164 29.700 0.025 0.000 1.017 432 E HN 0.273 nan 8.360 nan 0.000 0.431 433 P HA 0.002 nan 4.420 nan 0.000 0.269 433 P C -0.702 176.597 177.300 -0.002 0.000 1.209 433 P CA 0.051 63.148 63.100 -0.005 0.000 0.776 433 P CB 0.737 32.435 31.700 -0.003 0.000 0.876 434 D N 1.003 121.400 120.400 -0.006 0.000 2.386 434 D HA 0.360 4.999 4.640 -0.002 0.000 0.247 434 D C 0.809 177.108 176.300 -0.002 0.000 1.336 434 D CA -0.784 53.216 54.000 -0.000 0.000 0.976 434 D CB 1.065 41.866 40.800 0.002 0.000 1.257 434 D HN 0.210 nan 8.370 nan 0.000 0.570 435 A N 3.151 125.972 122.820 0.001 0.000 2.070 435 A HA 0.106 4.425 4.320 -0.002 0.000 0.220 435 A C 2.018 179.603 177.584 0.001 0.000 1.159 435 A CA 1.606 53.643 52.037 -0.000 0.000 0.656 435 A CB -0.297 18.703 19.000 0.001 0.000 0.800 435 A HN 0.614 nan 8.150 nan 0.000 0.453 436 A N -0.275 122.548 122.820 0.004 0.000 2.015 436 A HA 0.164 4.482 4.320 -0.002 0.000 0.219 436 A C 0.944 178.531 177.584 0.005 0.000 1.163 436 A CA 0.441 52.481 52.037 0.006 0.000 0.646 436 A CB -0.432 18.574 19.000 0.011 0.000 0.806 436 A HN 0.471 nan 8.150 nan 0.000 0.448 437 I N 1.057 121.628 120.570 0.001 0.000 2.396 437 I HA 0.098 4.267 4.170 -0.002 0.000 0.289 437 I C 1.484 177.597 176.117 -0.006 0.000 1.056 437 I CA 0.293 61.591 61.300 -0.002 0.000 1.365 437 I CB 1.463 39.457 38.000 -0.009 0.000 1.407 437 I HN 0.292 nan 8.210 nan 0.000 0.509 438 T N 1.734 116.285 114.554 -0.004 0.000 3.015 438 T HA 0.311 4.660 4.350 -0.002 0.000 0.250 438 T C 0.882 175.577 174.700 -0.008 0.000 1.057 438 T CA -0.074 62.023 62.100 -0.005 0.000 1.066 438 T CB 0.211 69.078 68.868 -0.001 0.000 0.959 438 T HN 0.559 nan 8.240 nan 0.000 0.488 439 A N 3.947 126.763 122.820 -0.008 0.000 2.498 439 A HA 0.521 4.839 4.320 -0.002 0.000 0.239 439 A C -2.136 175.434 177.584 -0.022 0.000 1.068 439 A CA -1.150 50.880 52.037 -0.012 0.000 0.766 439 A CB -0.207 18.787 19.000 -0.010 0.000 1.003 439 A HN 0.350 nan 8.150 nan 0.000 0.497 440 P HA 0.203 nan 4.420 nan 0.000 0.277 440 P C -0.162 177.107 177.300 -0.052 0.000 1.240 440 P CA -0.205 62.874 63.100 -0.035 0.000 0.798 440 P CB 0.377 32.060 31.700 -0.028 0.000 0.979 441 T N 1.753 116.266 114.554 -0.068 0.000 2.934 441 T HA 0.030 4.379 4.350 -0.002 0.000 0.306 441 T C 0.227 174.867 174.700 -0.101 0.000 1.042 441 T CA 0.498 62.540 62.100 -0.097 0.000 1.145 441 T CB -0.051 68.749 68.868 -0.113 0.000 0.982 441 T HN 0.427 nan 8.240 nan 0.000 0.544 442 E N 2.827 122.955 120.200 -0.120 0.000 2.187 442 E HA 0.559 4.908 4.350 -0.002 0.000 0.268 442 E C -1.081 175.408 176.600 -0.184 0.000 0.896 442 E CA -0.626 55.705 56.400 -0.115 0.000 0.766 442 E CB 0.913 30.561 29.700 -0.087 0.000 1.142 442 E HN 0.528 nan 8.360 nan 0.000 0.408 443 I N 4.095 124.557 120.570 -0.180 0.000 2.569 443 I HA 0.189 4.358 4.170 -0.002 0.000 0.290 443 I C -1.175 174.820 176.117 -0.202 0.000 1.088 443 I CA -1.075 60.065 61.300 -0.267 0.000 1.047 443 I CB 1.609 39.442 38.000 -0.279 0.000 1.237 443 I HN 0.572 nan 8.210 nan 0.000 0.421 444 Y N 7.319 127.356 120.300 -0.439 0.000 2.316 444 Y HA 0.615 5.164 4.550 -0.002 0.000 0.331 444 Y C -1.241 174.521 175.900 -0.230 0.000 1.083 444 Y CA -0.470 57.458 58.100 -0.287 0.000 1.206 444 Y CB 0.758 38.999 38.460 -0.365 0.000 1.195 444 Y HN 0.355 nan 8.280 nan 0.000 0.497 445 L N 9.402 130.123 121.223 -0.837 0.000 2.372 445 L HA 0.450 4.789 4.340 -0.002 0.000 0.274 445 L C -2.471 173.920 176.870 -0.798 0.000 0.988 445 L CA -2.267 52.033 54.840 -0.899 0.000 0.833 445 L CB 1.902 43.350 42.059 -1.017 0.000 1.236 445 L HN 0.545 nan 8.230 nan 0.000 0.410 446 P HA 0.039 nan 4.420 nan 0.000 0.272 446 P C 0.379 177.739 177.300 0.099 0.000 1.223 446 P CA -0.200 62.785 63.100 -0.193 0.000 0.784 446 P CB 1.046 32.765 31.700 0.033 0.000 0.923 447 E N 2.161 122.440 120.200 0.132 0.000 2.106 447 E HA -0.188 4.161 4.350 -0.002 0.000 0.192 447 E C 1.824 178.506 176.600 0.138 0.000 0.984 447 E CA 1.216 57.714 56.400 0.163 0.000 0.806 447 E CB -0.427 29.348 29.700 0.124 0.000 0.750 447 E HN 0.454 nan 8.360 nan 0.000 0.458 448 A N 0.806 123.690 122.820 0.107 0.000 1.859 448 A HA -0.205 4.114 4.320 -0.002 0.000 0.218 448 A C 2.451 180.050 177.584 0.024 0.000 1.209 448 A CA 2.140 54.216 52.037 0.065 0.000 0.639 448 A CB -1.549 17.489 19.000 0.062 0.000 0.835 448 A HN 0.463 nan 8.150 nan 0.000 0.450 449 G N -2.779 106.033 108.800 0.021 0.000 2.572 449 G HA2 0.196 4.155 3.960 -0.002 0.000 0.216 449 G HA3 0.196 4.155 3.960 -0.002 0.000 0.216 449 G C 0.289 174.921 174.900 -0.446 0.000 1.133 449 G CA 0.445 45.432 45.100 -0.189 0.000 0.791 449 G HN 0.366 nan 8.290 nan 0.000 0.538 450 F N 0.643 120.594 119.950 0.001 0.000 2.584 450 F HA 0.322 4.848 4.527 -0.002 0.000 0.328 450 F C -1.574 174.291 175.800 0.108 0.000 1.407 450 F CA -2.045 55.969 58.000 0.023 0.000 1.145 450 F CB 2.128 41.108 39.000 -0.032 0.000 1.440 450 F HN -0.068 nan 8.300 nan 0.000 0.580 451 P HA 0.086 nan 4.420 nan 0.000 0.229 451 P C 0.986 178.389 177.300 0.171 0.000 1.160 451 P CA 0.860 64.046 63.100 0.144 0.000 0.777 451 P CB 0.835 32.576 31.700 0.069 0.000 0.814 452 G N -0.737 108.188 108.800 0.209 0.000 3.054 452 G HA2 0.177 4.136 3.960 -0.002 0.000 0.201 452 G HA3 0.177 4.136 3.960 -0.002 0.000 0.201 452 G C -0.866 174.267 174.900 0.388 0.000 1.694 452 G CA 0.107 45.343 45.100 0.227 0.000 0.742 452 G HN 0.078 nan 8.290 nan 0.000 0.790 453 D N -0.321 120.250 120.400 0.285 0.000 2.387 453 D HA 0.492 5.131 4.640 -0.002 0.000 0.255 453 D C 0.240 176.599 176.300 0.098 0.000 1.081 453 D CA -0.230 53.936 54.000 0.277 0.000 0.994 453 D CB 1.810 42.721 40.800 0.184 0.000 1.127 453 D HN 0.448 nan 8.370 nan 0.000 0.513 454 V N -0.295 119.562 119.914 -0.095 0.000 2.919 454 V HA 0.533 4.652 4.120 -0.002 0.000 0.316 454 V C -0.639 175.437 176.094 -0.030 0.000 1.077 454 V CA -0.662 61.552 62.300 -0.143 0.000 0.977 454 V CB 1.782 33.295 31.823 -0.516 0.000 1.039 454 V HN 0.682 nan 8.190 nan 0.000 0.441 455 H N 2.068 121.102 119.070 -0.059 0.000 2.505 455 H HA 0.735 5.290 4.556 -0.002 0.000 0.338 455 H C -1.808 173.486 175.328 -0.057 0.000 1.057 455 H CA -0.458 55.563 56.048 -0.045 0.000 1.202 455 H CB 2.012 31.761 29.762 -0.021 0.000 1.466 455 H HN 0.657 nan 8.280 nan 0.000 0.499 456 V N 4.965 124.550 119.914 -0.549 0.000 2.448 456 V HA 0.160 4.278 4.120 -0.002 0.000 0.295 456 V C -0.124 175.720 176.094 -0.417 0.000 1.025 456 V CA -0.761 61.331 62.300 -0.348 0.000 0.859 456 V CB 1.698 33.377 31.823 -0.239 0.000 0.988 456 V HN 0.733 nan 8.190 nan 0.000 0.431 457 E N 2.804 122.906 120.200 -0.163 0.000 2.183 457 E HA 0.637 4.986 4.350 -0.002 0.000 0.271 457 E C 0.707 177.282 176.600 -0.042 0.000 0.919 457 E CA 0.491 56.857 56.400 -0.057 0.000 0.781 457 E CB 1.504 31.262 29.700 0.097 0.000 1.140 457 E HN 0.938 nan 8.360 nan 0.000 0.402 458 G N 2.157 110.935 108.800 -0.037 0.000 2.159 458 G HA2 0.003 3.962 3.960 -0.002 0.000 0.256 458 G HA3 0.003 3.962 3.960 -0.002 0.000 0.256 458 G C 0.108 174.982 174.900 -0.044 0.000 0.977 458 G CA 0.227 45.310 45.100 -0.029 0.000 0.652 458 G HN 1.111 nan 8.290 nan 0.000 0.531 459 A N -0.715 122.065 122.820 -0.067 0.000 2.605 459 A HA 0.633 4.952 4.320 -0.002 0.000 0.294 459 A C -1.381 176.153 177.584 -0.083 0.000 1.062 459 A CA -0.364 51.632 52.037 -0.069 0.000 0.682 459 A CB 1.135 20.090 19.000 -0.075 0.000 1.278 459 A HN 0.130 nan 8.150 nan 0.000 0.410 460 D N 1.177 121.538 120.400 -0.065 0.000 2.225 460 D HA 0.421 5.060 4.640 -0.002 0.000 0.248 460 D C -0.142 176.123 176.300 -0.060 0.000 1.096 460 D CA -0.029 53.934 54.000 -0.061 0.000 0.863 460 D CB 1.854 42.630 40.800 -0.040 0.000 1.156 460 D HN 0.211 nan 8.370 nan 0.000 0.450 461 V N 2.620 122.496 119.914 -0.062 0.000 2.470 461 V HA 0.012 4.131 4.120 -0.002 0.000 0.276 461 V C 1.611 177.698 176.094 -0.011 0.000 1.040 461 V CA -0.194 62.078 62.300 -0.046 0.000 1.008 461 V CB 1.165 32.960 31.823 -0.047 0.000 0.990 461 V HN 0.512 nan 8.190 nan 0.000 0.477 462 V N 2.290 122.203 119.914 -0.002 0.000 3.263 462 V HA 0.633 4.752 4.120 -0.002 0.000 0.248 462 V C 0.763 176.877 176.094 0.032 0.000 1.145 462 V CA 0.982 63.288 62.300 0.009 0.000 1.107 462 V CB 0.145 31.967 31.823 -0.001 0.000 0.797 462 V HN 0.877 nan 8.190 nan 0.000 0.467 463 G N -1.208 107.626 108.800 0.057 0.000 2.720 463 G HA2 0.468 4.427 3.960 -0.002 0.000 0.295 463 G HA3 0.468 4.427 3.960 -0.002 0.000 0.295 463 G C -2.314 172.715 174.900 0.216 0.000 1.437 463 G CA -0.458 44.702 45.100 0.099 0.000 0.886 463 G HN 0.432 nan 8.290 nan 0.000 0.509 464 W N 3.180 124.461 121.300 -0.030 0.000 2.740 464 W HA 0.441 5.100 4.660 -0.002 0.000 0.316 464 W C -1.978 174.532 176.519 -0.016 0.000 1.020 464 W CA -0.764 56.561 57.345 -0.034 0.000 1.278 464 W CB 1.850 31.289 29.460 -0.035 0.000 1.224 464 W HN 0.495 nan 8.180 nan 0.000 0.393 465 D N 5.143 125.344 120.400 -0.332 0.000 2.392 465 D HA 0.277 4.916 4.640 -0.002 0.000 0.228 465 D C 0.882 176.696 176.300 -0.810 0.000 1.074 465 D CA -0.189 53.549 54.000 -0.436 0.000 0.838 465 D CB 1.269 41.975 40.800 -0.157 0.000 1.067 465 D HN 0.547 nan 8.370 nan 0.000 0.511 466 R N 2.314 122.299 120.500 -0.858 0.000 2.297 466 R HA 0.062 4.401 4.340 -0.002 0.000 0.197 466 R C 1.546 177.646 176.300 -0.333 0.000 0.943 466 R CA 0.307 55.925 56.100 -0.803 0.000 1.038 466 R CB 0.628 30.577 30.300 -0.585 0.000 0.957 466 R HN 0.511 nan 8.270 nan 0.000 0.484 467 Q N 0.544 120.206 119.800 -0.230 0.000 1.961 467 Q HA -0.069 4.270 4.340 -0.002 0.000 0.197 467 Q C 2.189 178.199 176.000 0.016 0.000 0.977 467 Q CA 1.798 57.553 55.803 -0.080 0.000 0.830 467 Q CB -0.009 28.692 28.738 -0.062 0.000 0.896 467 Q HN 0.292 nan 8.270 nan 0.000 0.437 468 S N 0.116 115.834 115.700 0.029 0.000 2.474 468 S HA -0.080 4.388 4.470 -0.002 0.000 0.235 468 S C 0.555 175.310 174.600 0.258 0.000 0.997 468 S CA 0.428 58.734 58.200 0.177 0.000 0.949 468 S CB 0.012 63.272 63.200 0.099 0.000 0.766 468 S HN 0.250 nan 8.310 nan 0.000 0.517 469 R N -0.165 120.385 120.500 0.085 0.000 3.776 469 R HA -0.092 4.247 4.340 -0.002 0.000 0.312 469 R C -0.972 175.532 176.300 0.341 0.000 1.181 469 R CA 0.596 56.795 56.100 0.165 0.000 0.836 469 R CB -2.884 27.601 30.300 0.309 0.000 1.324 469 R HN 0.546 nan 8.270 nan 0.000 0.501 470 L N 0.915 122.291 121.223 0.256 0.000 2.296 470 L HA 0.485 4.824 4.340 -0.002 0.000 0.286 470 L C 0.316 177.410 176.870 0.374 0.000 1.023 470 L CA -1.031 53.962 54.840 0.256 0.000 0.812 470 L CB 1.370 43.513 42.059 0.140 0.000 1.223 470 L HN -0.093 nan 8.230 nan 0.000 0.421 471 L N 3.786 125.159 121.223 0.250 0.000 2.282 471 L HA 0.556 4.895 4.340 -0.002 0.000 0.288 471 L C 0.089 176.968 176.870 0.015 0.000 1.033 471 L CA 0.226 55.147 54.840 0.134 0.000 0.807 471 L CB 1.723 43.658 42.059 -0.205 0.000 1.209 471 L HN 0.667 nan 8.230 nan 0.000 0.423 472 T N 3.037 117.610 114.554 0.032 0.000 2.807 472 T HA 0.757 5.106 4.350 -0.002 0.000 0.279 472 T C -0.408 174.273 174.700 -0.031 0.000 0.993 472 T CA -0.539 61.554 62.100 -0.011 0.000 0.970 472 T CB 1.418 70.290 68.868 0.007 0.000 0.950 472 T HN 0.726 nan 8.240 nan 0.000 0.441 473 V N 0.355 120.236 119.914 -0.055 0.000 3.114 473 V HA 0.808 4.927 4.120 -0.002 0.000 0.308 473 V C -1.172 174.890 176.094 -0.054 0.000 1.168 473 V CA -1.395 60.869 62.300 -0.061 0.000 1.015 473 V CB 2.267 34.037 31.823 -0.089 0.000 1.050 473 V HN 0.998 nan 8.190 nan 0.000 0.433 474 R N 1.507 121.979 120.500 -0.047 0.000 2.670 474 R HA 0.779 5.118 4.340 -0.002 0.000 0.289 474 R C -0.697 175.579 176.300 -0.041 0.000 0.965 474 R CA -0.215 55.861 56.100 -0.040 0.000 0.899 474 R CB 2.376 32.659 30.300 -0.029 0.000 1.173 474 R HN 1.063 nan 8.270 nan 0.000 0.456 475 T N -0.753 113.779 114.554 -0.037 0.000 2.912 475 T HA 0.528 4.877 4.350 -0.002 0.000 0.288 475 T C -2.259 172.426 174.700 -0.024 0.000 1.030 475 T CA -1.878 60.202 62.100 -0.033 0.000 1.020 475 T CB 1.694 70.541 68.868 -0.036 0.000 1.056 475 T HN 0.319 nan 8.240 nan 0.000 0.480 476 P HA 0.371 nan 4.420 nan 0.000 0.271 476 P C 0.052 177.345 177.300 -0.012 0.000 1.216 476 P CA -0.539 62.553 63.100 -0.013 0.000 0.776 476 P CB 0.776 32.470 31.700 -0.011 0.000 0.881 477 A N 1.908 124.722 122.820 -0.009 0.000 2.390 477 A HA 0.070 4.389 4.320 -0.002 0.000 0.232 477 A C 0.794 178.376 177.584 -0.003 0.000 1.233 477 A CA 0.146 52.179 52.037 -0.007 0.000 0.907 477 A CB -0.211 18.785 19.000 -0.006 0.000 0.967 477 A HN 0.592 nan 8.150 nan 0.000 0.512 478 D N -0.771 119.627 120.400 -0.003 0.000 2.623 478 D HA 0.054 4.693 4.640 -0.002 0.000 0.252 478 D C 0.397 176.698 176.300 0.000 0.000 1.294 478 D CA 0.717 54.717 54.000 -0.001 0.000 0.824 478 D CB -0.532 40.268 40.800 -0.001 0.000 1.070 478 D HN 0.213 nan 8.370 nan 0.000 0.487 479 S N -1.245 114.455 115.700 -0.000 0.000 2.941 479 S HA 0.541 5.010 4.470 -0.002 0.000 0.251 479 S C 1.035 175.636 174.600 0.003 0.000 1.029 479 S CA 0.019 58.220 58.200 0.001 0.000 1.062 479 S CB 0.347 63.547 63.200 -0.000 0.000 0.977 479 S HN 0.593 nan 8.310 nan 0.000 0.552 480 G N 2.560 111.362 108.800 0.003 0.000 2.645 480 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.246 480 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.246 480 G C -0.634 174.269 174.900 0.006 0.000 1.322 480 G CA -0.414 44.689 45.100 0.006 0.000 0.898 480 G HN 0.606 nan 8.290 nan 0.000 0.573 481 N N -0.519 118.186 118.700 0.009 0.000 2.357 481 N HA 0.353 5.092 4.740 -0.002 0.000 0.257 481 N C 0.171 175.686 175.510 0.009 0.000 1.250 481 N CA 0.381 53.438 53.050 0.011 0.000 0.862 481 N CB 1.077 39.575 38.487 0.018 0.000 1.066 481 N HN 0.697 nan 8.380 nan 0.000 0.468 482 V N 1.659 121.576 119.914 0.005 0.000 2.555 482 V HA 0.453 4.572 4.120 -0.002 0.000 0.302 482 V C 0.063 176.161 176.094 0.006 0.000 1.038 482 V CA -0.701 61.600 62.300 0.002 0.000 0.887 482 V CB 2.118 33.937 31.823 -0.008 0.000 0.991 482 V HN 0.621 nan 8.190 nan 0.000 0.434 483 T N 3.790 118.350 114.554 0.009 0.000 2.779 483 T HA 0.611 4.960 4.350 -0.002 0.000 0.280 483 T C -0.424 174.280 174.700 0.007 0.000 0.987 483 T CA -0.388 61.722 62.100 0.017 0.000 0.966 483 T CB 1.488 70.371 68.868 0.026 0.000 0.933 483 T HN 0.369 nan 8.240 nan 0.000 0.442 484 V N 3.495 123.410 119.914 0.002 0.000 2.513 484 V HA 0.615 4.734 4.120 -0.002 0.000 0.299 484 V C 0.134 176.230 176.094 0.002 0.000 1.035 484 V CA -0.728 61.563 62.300 -0.015 0.000 0.889 484 V CB 1.868 33.663 31.823 -0.046 0.000 0.988 484 V HN 0.970 nan 8.190 nan 0.000 0.440 485 T N 3.796 118.353 114.554 0.006 0.000 2.841 485 T HA 0.614 4.963 4.350 -0.002 0.000 0.285 485 T C -0.594 174.126 174.700 0.032 0.000 0.991 485 T CA -0.432 61.690 62.100 0.037 0.000 0.966 485 T CB 1.640 70.545 68.868 0.062 0.000 0.962 485 T HN 0.384 nan 8.240 nan 0.000 0.438 486 V N 3.922 123.859 119.914 0.038 0.000 2.448 486 V HA 0.799 4.918 4.120 -0.002 0.000 0.295 486 V C 0.156 176.366 176.094 0.194 0.000 1.025 486 V CA -0.812 61.505 62.300 0.028 0.000 0.859 486 V CB 1.555 33.303 31.823 -0.125 0.000 0.988 486 V HN 1.115 nan 8.190 nan 0.000 0.431 487 T N 2.998 117.696 114.554 0.240 0.000 2.900 487 T HA 0.646 4.995 4.350 -0.002 0.000 0.303 487 T C -3.225 171.591 174.700 0.194 0.000 1.142 487 T CA -2.257 59.970 62.100 0.211 0.000 1.007 487 T CB 2.434 71.350 68.868 0.081 0.000 1.156 487 T HN 0.399 nan 8.240 nan 0.000 0.490 488 P HA 0.372 nan 4.420 nan 0.000 0.271 488 P C -0.383 176.920 177.300 0.006 0.000 1.216 488 P CA -0.221 62.843 63.100 -0.060 0.000 0.776 488 P CB 0.185 31.715 31.700 -0.283 0.000 0.881 489 A N 3.143 125.995 122.820 0.053 0.000 2.440 489 A HA 0.499 4.818 4.320 -0.002 0.000 0.251 489 A C 0.877 178.473 177.584 0.019 0.000 1.089 489 A CA -0.114 51.955 52.037 0.053 0.000 0.779 489 A CB -0.276 18.772 19.000 0.080 0.000 1.022 489 A HN 0.672 nan 8.150 nan 0.000 0.492 490 A N 0.000 122.821 122.820 0.001 0.000 2.254 490 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 490 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 490 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 490 A HN 0.000 nan 8.150 nan 0.000 0.486