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 1euh_1_B DATA FIRST_RESID 2 DATA SEQUENCE TKQYKNYVNG EWKLSENEIK IYEPASGAEL GSVPAMSTEE VDYVYASAKK DATA SEQUENCE AQPAWRALSY IERAAYLHKV ADILMRDKEK IGAILSKEVA KGYKSAVSEV DATA SEQUENCE VRTAEIINYA AEEGLRMEGE VLEGGSFEAA SKKKIAVVRR EPVGLVLAIS DATA SEQUENCE PFNYPVNLAG SKIAPALIAG NVIAFKPPTQ GSISGLLLAE AFAEAGLPAG DATA SEQUENCE VFNTITGRGS EIGDYIVEHQ AVNFINFTGS TGIGERIGKM AGMRPIMLEL DATA SEQUENCE GGKDSAIVLE DADLELTAKN IIAGAFGYSG QRCTAVKRVL VMESVADELV DATA SEQUENCE EKIREKVLAL TIGNPEDDAD ITPLIDTKSA DYVEGLINDA NDKGATALTE DATA SEQUENCE IKREGNLICP ILFDKVTTDM RLAWEEPFGP VLPIIRVTSV EEAIEISNKS DATA SEQUENCE EYGLQASIFT NDFPRAFGIA EQLEVGTVHI NNKTQRGTDN FPFLGAKKSG DATA SEQUENCE AGIQGVKYSI EAMTTVKSVV FDIK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.671 174.700 -0.049 0.000 1.109 2 T CA 0.000 62.084 62.100 -0.026 0.000 1.349 2 T CB 0.000 68.857 68.868 -0.018 0.000 0.612 3 K N 3.288 123.656 120.400 -0.054 0.000 2.315 3 K HA 0.196 4.515 4.320 -0.001 0.000 0.281 3 K C -0.491 176.020 176.600 -0.148 0.000 1.086 3 K CA 0.385 56.588 56.287 -0.140 0.000 1.042 3 K CB -0.449 31.984 32.500 -0.111 0.000 0.949 3 K HN 0.544 nan 8.250 nan 0.000 0.450 4 Q N 3.758 123.451 119.800 -0.179 0.000 2.314 4 Q HA 0.151 4.490 4.340 -0.001 0.000 0.257 4 Q C -0.729 175.153 176.000 -0.197 0.000 0.975 4 Q CA -0.356 55.389 55.803 -0.097 0.000 0.933 4 Q CB 0.686 29.391 28.738 -0.056 0.000 1.195 4 Q HN 0.360 nan 8.270 nan 0.000 0.426 5 Y N 1.406 121.690 120.300 -0.026 0.000 2.307 5 Y HA 0.292 4.841 4.550 -0.002 0.000 0.324 5 Y C 0.274 176.194 175.900 0.034 0.000 1.238 5 Y CA -0.217 57.872 58.100 -0.019 0.000 1.280 5 Y CB 1.092 39.549 38.460 -0.004 0.000 1.248 5 Y HN 0.324 nan 8.280 nan 0.000 0.508 6 K N 1.535 122.070 120.400 0.224 0.000 2.328 6 K HA 0.354 4.673 4.320 -0.001 0.000 0.246 6 K C -1.075 175.842 176.600 0.528 0.000 0.955 6 K CA -1.193 55.283 56.287 0.314 0.000 0.817 6 K CB 1.338 34.034 32.500 0.326 0.000 1.208 6 K HN 0.520 nan 8.250 nan 0.000 0.432 7 N N 1.195 120.131 118.700 0.393 0.000 2.524 7 N HA 0.081 4.820 4.740 -0.001 0.000 0.283 7 N C -1.206 174.481 175.510 0.295 0.000 1.142 7 N CA -0.153 53.085 53.050 0.313 0.000 0.984 7 N CB 0.580 39.138 38.487 0.118 0.000 1.155 7 N HN 0.447 nan 8.380 nan 0.000 0.467 8 Y N 2.090 122.324 120.300 -0.109 0.000 2.477 8 Y HA 0.302 4.851 4.550 -0.001 0.000 0.349 8 Y C -0.723 174.993 175.900 -0.307 0.000 0.977 8 Y CA -0.525 57.250 58.100 -0.542 0.000 1.214 8 Y CB 0.312 38.317 38.460 -0.758 0.000 1.124 8 Y HN 0.100 nan 8.280 nan 0.000 0.521 9 V N 6.732 126.351 119.914 -0.491 0.000 2.443 9 V HA 0.217 4.337 4.120 -0.001 0.000 0.293 9 V C 0.130 175.972 176.094 -0.421 0.000 1.021 9 V CA -1.282 60.800 62.300 -0.364 0.000 0.848 9 V CB 1.385 33.151 31.823 -0.095 0.000 0.998 9 V HN 0.913 nan 8.190 nan 0.000 0.424 10 N N 3.830 122.249 118.700 -0.469 0.000 2.714 10 N HA -0.220 4.519 4.740 -0.001 0.000 0.253 10 N C 1.072 176.339 175.510 -0.404 0.000 1.024 10 N CA 0.786 53.612 53.050 -0.373 0.000 0.726 10 N CB -0.551 37.794 38.487 -0.237 0.000 0.908 10 N HN 1.573 nan 8.380 nan 0.000 0.542 11 G N -0.663 107.706 108.800 -0.718 0.000 2.168 11 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.263 11 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.263 11 G C -0.313 174.320 174.900 -0.445 0.000 0.977 11 G CA 1.035 45.802 45.100 -0.556 0.000 0.659 11 G HN 0.607 nan 8.290 nan 0.000 0.533 12 E N -1.312 118.547 120.200 -0.570 0.000 2.288 12 E HA 0.465 4.814 4.350 -0.001 0.000 0.268 12 E C -0.882 175.585 176.600 -0.221 0.000 0.885 12 E CA -0.938 55.324 56.400 -0.230 0.000 0.767 12 E CB 1.140 30.793 29.700 -0.078 0.000 1.220 12 E HN 0.279 nan 8.360 nan 0.000 0.427 13 W N 2.294 123.676 121.300 0.137 0.000 2.332 13 W HA 0.253 4.912 4.660 -0.002 0.000 0.306 13 W C 0.308 176.876 176.519 0.082 0.000 1.149 13 W CA -0.509 56.937 57.345 0.168 0.000 1.271 13 W CB 0.846 30.412 29.460 0.176 0.000 1.243 13 W HN -0.138 nan 8.180 nan 0.000 0.459 14 K N 4.064 124.636 120.400 0.287 0.000 2.345 14 K HA 0.455 4.775 4.320 -0.001 0.000 0.255 14 K C -0.997 175.691 176.600 0.146 0.000 0.934 14 K CA -1.268 55.116 56.287 0.161 0.000 0.801 14 K CB 2.361 34.904 32.500 0.072 0.000 1.137 14 K HN 0.293 nan 8.250 nan 0.000 0.424 15 L N 0.866 122.149 121.223 0.100 0.000 2.399 15 L HA 0.433 4.772 4.340 -0.001 0.000 0.265 15 L C 0.141 177.035 176.870 0.040 0.000 1.089 15 L CA 0.211 55.095 54.840 0.073 0.000 0.802 15 L CB 1.567 43.656 42.059 0.050 0.000 1.180 15 L HN 0.560 nan 8.230 nan 0.000 0.454 16 S N 0.487 116.205 115.700 0.030 0.000 2.704 16 S HA 0.349 4.819 4.470 -0.001 0.000 0.305 16 S C 0.827 175.428 174.600 0.003 0.000 1.107 16 S CA -0.636 57.570 58.200 0.009 0.000 0.993 16 S CB 1.468 64.672 63.200 0.006 0.000 1.110 16 S HN 0.648 nan 8.310 nan 0.000 0.534 17 E N 0.685 120.880 120.200 -0.007 0.000 2.077 17 E HA -0.096 4.253 4.350 -0.001 0.000 0.193 17 E C -0.040 176.559 176.600 -0.003 0.000 0.989 17 E CA 0.939 57.334 56.400 -0.008 0.000 0.800 17 E CB 0.062 29.753 29.700 -0.015 0.000 0.746 17 E HN 0.345 nan 8.360 nan 0.000 0.452 18 N N 0.761 119.459 118.700 -0.003 0.000 2.459 18 N HA 0.188 4.927 4.740 -0.001 0.000 0.288 18 N C -0.492 175.024 175.510 0.009 0.000 1.186 18 N CA -0.246 52.805 53.050 0.002 0.000 0.917 18 N CB 1.455 39.941 38.487 -0.002 0.000 1.219 18 N HN 0.113 nan 8.380 nan 0.000 0.525 19 E N -0.542 119.666 120.200 0.014 0.000 2.429 19 E HA 0.606 4.955 4.350 -0.001 0.000 0.276 19 E C -1.283 175.331 176.600 0.022 0.000 0.953 19 E CA -0.744 55.668 56.400 0.020 0.000 0.787 19 E CB 1.488 31.201 29.700 0.022 0.000 1.307 19 E HN 0.372 nan 8.360 nan 0.000 0.458 20 I N 1.469 122.052 120.570 0.022 0.000 2.439 20 I HA 0.316 4.486 4.170 -0.001 0.000 0.285 20 I C -0.514 175.605 176.117 0.003 0.000 1.021 20 I CA -0.974 60.340 61.300 0.024 0.000 1.091 20 I CB 1.758 39.771 38.000 0.023 0.000 1.242 20 I HN 0.331 nan 8.210 nan 0.000 0.439 21 K N 5.913 126.311 120.400 -0.004 0.000 2.276 21 K HA 0.498 4.817 4.320 -0.001 0.000 0.283 21 K C -0.814 175.648 176.600 -0.229 0.000 1.044 21 K CA -0.512 55.692 56.287 -0.139 0.000 0.944 21 K CB 1.350 33.753 32.500 -0.163 0.000 1.012 21 K HN 0.342 nan 8.250 nan 0.000 0.472 22 I N 3.385 123.761 120.570 -0.323 0.000 2.377 22 I HA 0.235 4.404 4.170 -0.001 0.000 0.293 22 I C -0.769 175.098 176.117 -0.416 0.000 0.987 22 I CA -0.381 60.783 61.300 -0.227 0.000 1.185 22 I CB 0.699 38.635 38.000 -0.107 0.000 1.341 22 I HN 0.403 nan 8.210 nan 0.000 0.455 23 Y N 3.137 123.449 120.300 0.019 0.000 2.509 23 Y HA 0.464 5.013 4.550 -0.002 0.000 0.341 23 Y C 0.151 176.064 175.900 0.021 0.000 1.038 23 Y CA -1.073 57.039 58.100 0.021 0.000 1.089 23 Y CB 1.091 39.560 38.460 0.016 0.000 1.241 23 Y HN 0.446 nan 8.280 nan 0.000 0.468 24 E N 3.736 124.040 120.200 0.173 0.000 2.299 24 E HA 0.056 4.405 4.350 -0.001 0.000 0.272 24 E C -1.892 174.772 176.600 0.107 0.000 1.043 24 E CA -1.415 55.053 56.400 0.113 0.000 0.895 24 E CB 0.618 30.373 29.700 0.092 0.000 1.011 24 E HN 0.430 nan 8.360 nan 0.000 0.432 25 P HA -0.222 nan 4.420 nan 0.000 0.219 25 P C 0.748 178.082 177.300 0.056 0.000 1.146 25 P CA 1.281 64.419 63.100 0.063 0.000 0.808 25 P CB 0.313 32.048 31.700 0.058 0.000 0.779 26 A N -0.672 122.187 122.820 0.065 0.000 1.911 26 A HA -0.040 4.279 4.320 -0.001 0.000 0.212 26 A C 2.229 179.841 177.584 0.047 0.000 1.189 26 A CA 1.685 53.755 52.037 0.055 0.000 0.639 26 A CB -1.026 18.011 19.000 0.061 0.000 0.839 26 A HN 0.293 nan 8.150 nan 0.000 0.449 27 S N -2.578 113.155 115.700 0.055 0.000 2.497 27 S HA 0.395 4.864 4.470 -0.001 0.000 0.218 27 S C 1.498 176.131 174.600 0.054 0.000 1.023 27 S CA 1.222 59.452 58.200 0.050 0.000 0.913 27 S CB 0.137 63.368 63.200 0.052 0.000 0.800 27 S HN 1.895 nan 8.310 nan 0.000 0.505 28 G N 1.213 110.057 108.800 0.073 0.000 2.179 28 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.260 28 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.260 28 G C 0.290 175.288 174.900 0.163 0.000 0.977 28 G CA 0.058 45.203 45.100 0.075 0.000 0.641 28 G HN 1.339 nan 8.290 nan 0.000 0.533 29 A N 0.112 123.029 122.820 0.161 0.000 2.425 29 A HA 0.586 4.906 4.320 -0.001 0.000 0.249 29 A C 0.538 178.255 177.584 0.221 0.000 1.084 29 A CA 0.487 52.630 52.037 0.178 0.000 0.781 29 A CB 0.376 19.436 19.000 0.100 0.000 1.019 29 A HN 0.619 nan 8.150 nan 0.000 0.490 30 E N 2.037 122.355 120.200 0.198 0.000 2.299 30 E HA 0.194 4.544 4.350 -0.001 0.000 0.272 30 E C 0.166 176.725 176.600 -0.069 0.000 1.043 30 E CA -0.176 56.175 56.400 -0.081 0.000 0.895 30 E CB 0.349 29.980 29.700 -0.114 0.000 1.011 30 E HN 0.702 nan 8.360 nan 0.000 0.432 31 L N 3.663 124.819 121.223 -0.112 0.000 2.298 31 L HA 0.275 4.614 4.340 -0.001 0.000 0.209 31 L C 1.146 178.032 176.870 0.027 0.000 1.084 31 L CA 0.793 55.619 54.840 -0.022 0.000 0.816 31 L CB 0.134 42.179 42.059 -0.023 0.000 0.967 31 L HN 0.805 nan 8.230 nan 0.000 0.460 32 G N -0.961 107.817 108.800 -0.036 0.000 2.368 32 G HA2 0.189 4.148 3.960 -0.001 0.000 0.269 32 G HA3 0.189 4.148 3.960 -0.001 0.000 0.269 32 G C -1.489 173.415 174.900 0.007 0.000 1.291 32 G CA 0.069 45.207 45.100 0.065 0.000 0.903 32 G HN 0.104 nan 8.290 nan 0.000 0.483 33 S N -1.516 114.258 115.700 0.123 0.000 2.595 33 S HA 0.875 5.344 4.470 -0.001 0.000 0.281 33 S C -0.533 174.152 174.600 0.140 0.000 1.117 33 S CA 0.081 58.320 58.200 0.065 0.000 0.873 33 S CB 1.579 64.796 63.200 0.028 0.000 1.108 33 S HN 2.257 nan 8.310 nan 0.000 0.477 34 V N -1.915 118.042 119.914 0.072 0.000 2.914 34 V HA 0.811 4.930 4.120 -0.001 0.000 0.314 34 V C -3.232 172.897 176.094 0.058 0.000 1.084 34 V CA -2.956 59.394 62.300 0.083 0.000 0.963 34 V CB 1.085 32.925 31.823 0.029 0.000 1.025 34 V HN 0.732 nan 8.190 nan 0.000 0.432 35 P HA 0.314 nan 4.420 nan 0.000 0.268 35 P C -0.380 176.932 177.300 0.019 0.000 1.205 35 P CA 0.250 63.376 63.100 0.042 0.000 0.771 35 P CB 0.768 32.499 31.700 0.053 0.000 0.858 36 A N 4.688 127.514 122.820 0.010 0.000 3.095 36 A HA 0.290 4.609 4.320 -0.001 0.000 0.301 36 A C 0.496 178.072 177.584 -0.013 0.000 1.432 36 A CA -0.470 51.567 52.037 -0.000 0.000 1.140 36 A CB -0.955 18.047 19.000 0.002 0.000 1.174 36 A HN 0.484 nan 8.150 nan 0.000 0.546 37 M N 1.554 121.143 119.600 -0.019 0.000 2.235 37 M HA -0.003 4.476 4.480 -0.001 0.000 0.316 37 M C 1.071 177.340 176.300 -0.052 0.000 1.035 37 M CA 0.666 55.944 55.300 -0.035 0.000 1.084 37 M CB 0.360 32.933 32.600 -0.045 0.000 1.529 37 M HN 0.762 nan 8.290 nan 0.000 0.440 38 S N -0.031 115.628 115.700 -0.068 0.000 2.722 38 S HA 0.373 4.843 4.470 -0.001 0.000 0.292 38 S C 1.055 175.565 174.600 -0.151 0.000 1.135 38 S CA -0.269 57.870 58.200 -0.101 0.000 1.003 38 S CB 1.369 64.517 63.200 -0.087 0.000 1.067 38 S HN 0.803 nan 8.310 nan 0.000 0.546 39 T N -1.367 113.025 114.554 -0.271 0.000 2.881 39 T HA -0.074 4.276 4.350 -0.001 0.000 0.270 39 T C 1.107 175.684 174.700 -0.204 0.000 1.068 39 T CA 1.421 63.218 62.100 -0.506 0.000 1.131 39 T CB -0.649 67.575 68.868 -1.073 0.000 0.871 39 T HN 0.633 nan 8.240 nan 0.000 0.479 40 E N 1.534 121.663 120.200 -0.119 0.000 2.107 40 E HA -0.011 4.338 4.350 -0.001 0.000 0.191 40 E C 2.276 178.884 176.600 0.014 0.000 0.982 40 E CA 1.065 57.453 56.400 -0.020 0.000 0.809 40 E CB -0.226 29.455 29.700 -0.032 0.000 0.756 40 E HN 0.707 nan 8.360 nan 0.000 0.459 41 E N -0.067 120.118 120.200 -0.024 0.000 2.208 41 E HA -0.079 4.270 4.350 -0.001 0.000 0.193 41 E C 1.868 178.446 176.600 -0.036 0.000 0.988 41 E CA 0.644 57.040 56.400 -0.006 0.000 0.828 41 E CB 0.192 29.873 29.700 -0.032 0.000 0.763 41 E HN 0.069 nan 8.360 nan 0.000 0.478 42 V N 1.771 121.634 119.914 -0.085 0.000 2.379 42 V HA -0.213 3.906 4.120 -0.001 0.000 0.245 42 V C 1.654 177.557 176.094 -0.319 0.000 1.044 42 V CA 1.711 63.860 62.300 -0.251 0.000 1.036 42 V CB -0.356 31.408 31.823 -0.099 0.000 0.664 42 V HN 0.179 nan 8.190 nan 0.000 0.453 43 D N -0.823 119.586 120.400 0.016 0.000 2.123 43 D HA -0.230 4.409 4.640 -0.001 0.000 0.196 43 D C 1.904 178.249 176.300 0.076 0.000 0.992 43 D CA 1.718 55.808 54.000 0.150 0.000 0.833 43 D CB -0.257 40.698 40.800 0.259 0.000 0.954 43 D HN 0.604 nan 8.370 nan 0.000 0.455 44 Y N 1.148 121.415 120.300 -0.055 0.000 2.163 44 Y HA -0.221 4.329 4.550 -0.001 0.000 0.288 44 Y C 2.323 178.164 175.900 -0.098 0.000 1.136 44 Y CA 1.053 59.117 58.100 -0.060 0.000 1.147 44 Y CB -0.101 38.318 38.460 -0.068 0.000 0.987 44 Y HN -0.220 nan 8.280 nan 0.000 0.509 45 V N -0.305 119.473 119.914 -0.227 0.000 2.287 45 V HA -0.362 3.757 4.120 -0.001 0.000 0.248 45 V C 2.047 178.010 176.094 -0.218 0.000 1.053 45 V CA 2.140 64.257 62.300 -0.306 0.000 1.027 45 V CB -1.015 30.620 31.823 -0.312 0.000 0.646 45 V HN 0.441 nan 8.190 nan 0.000 0.447 46 Y N 0.575 120.724 120.300 -0.251 0.000 2.224 46 Y HA -0.116 4.433 4.550 -0.001 0.000 0.289 46 Y C 2.550 178.319 175.900 -0.218 0.000 1.146 46 Y CA 0.709 58.648 58.100 -0.268 0.000 1.182 46 Y CB -1.432 36.770 38.460 -0.431 0.000 0.983 46 Y HN 0.219 nan 8.280 nan 0.000 0.524 47 A N -0.623 122.168 122.820 -0.048 0.000 1.933 47 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 47 A C 2.508 179.978 177.584 -0.190 0.000 1.175 47 A CA 1.903 53.887 52.037 -0.088 0.000 0.628 47 A CB -0.916 18.042 19.000 -0.071 0.000 0.814 47 A HN 0.396 nan 8.150 nan 0.000 0.444 48 S N 0.113 115.599 115.700 -0.357 0.000 2.348 48 S HA -0.074 4.395 4.470 -0.001 0.000 0.221 48 S C 2.346 176.812 174.600 -0.223 0.000 1.033 48 S CA 1.316 59.291 58.200 -0.373 0.000 1.010 48 S CB -0.581 62.300 63.200 -0.532 0.000 0.891 48 S HN 0.814 nan 8.310 nan 0.000 0.442 49 A N 1.645 124.352 122.820 -0.188 0.000 1.933 49 A HA -0.102 4.217 4.320 -0.001 0.000 0.218 49 A C 2.082 179.606 177.584 -0.099 0.000 1.175 49 A CA 1.336 53.286 52.037 -0.145 0.000 0.628 49 A CB -0.421 18.508 19.000 -0.120 0.000 0.814 49 A HN 0.280 nan 8.150 nan 0.000 0.444 50 K N -0.159 120.193 120.400 -0.080 0.000 2.097 50 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 50 K C 2.121 178.697 176.600 -0.039 0.000 1.049 50 K CA 1.657 57.914 56.287 -0.050 0.000 0.933 50 K CB -0.178 32.301 32.500 -0.035 0.000 0.717 50 K HN 0.557 nan 8.250 nan 0.000 0.442 51 K N 0.007 120.374 120.400 -0.056 0.000 2.097 51 K HA -0.056 4.263 4.320 -0.001 0.000 0.205 51 K C 1.741 178.324 176.600 -0.029 0.000 1.050 51 K CA 1.134 57.396 56.287 -0.041 0.000 0.938 51 K CB -0.006 32.459 32.500 -0.057 0.000 0.718 51 K HN 0.075 nan 8.250 nan 0.000 0.442 52 A N 0.758 123.549 122.820 -0.048 0.000 2.123 52 A HA -0.067 4.252 4.320 -0.001 0.000 0.214 52 A C 1.970 179.574 177.584 0.034 0.000 1.152 52 A CA 0.388 52.410 52.037 -0.025 0.000 0.728 52 A CB -0.243 18.708 19.000 -0.082 0.000 0.814 52 A HN 0.343 nan 8.150 nan 0.000 0.464 53 Q N 0.557 120.373 119.800 0.027 0.000 2.030 53 Q HA -0.149 4.191 4.340 -0.001 0.000 0.204 53 Q C -0.643 175.426 176.000 0.116 0.000 0.986 53 Q CA 2.358 58.214 55.803 0.088 0.000 0.843 53 Q CB -1.035 27.730 28.738 0.045 0.000 0.904 53 Q HN 0.503 nan 8.270 nan 0.000 0.420 54 P HA -0.143 nan 4.420 nan 0.000 0.215 54 P C 0.918 178.249 177.300 0.050 0.000 1.153 54 P CA 2.055 65.181 63.100 0.043 0.000 0.853 54 P CB -0.285 31.429 31.700 0.024 0.000 0.788 55 A N -0.477 122.388 122.820 0.074 0.000 1.930 55 A HA -0.148 4.171 4.320 -0.001 0.000 0.217 55 A C 2.318 179.977 177.584 0.126 0.000 1.175 55 A CA 1.024 53.109 52.037 0.080 0.000 0.627 55 A CB -1.948 17.102 19.000 0.083 0.000 0.815 55 A HN 0.315 nan 8.150 nan 0.000 0.443 56 W N 0.802 122.078 121.300 -0.040 0.000 2.381 56 W HA -0.150 4.510 4.660 -0.001 0.000 0.301 56 W C 2.279 178.761 176.519 -0.062 0.000 1.205 56 W CA 1.563 58.879 57.345 -0.048 0.000 1.285 56 W CB -0.201 29.226 29.460 -0.055 0.000 1.133 56 W HN 0.375 nan 8.180 nan 0.000 0.521 57 R N 0.912 121.387 120.500 -0.040 0.000 2.148 57 R HA -0.120 4.219 4.340 -0.001 0.000 0.227 57 R C 2.179 178.353 176.300 -0.210 0.000 1.103 57 R CA 1.521 57.516 56.100 -0.176 0.000 0.983 57 R CB -0.559 29.709 30.300 -0.052 0.000 0.874 57 R HN 0.109 nan 8.270 nan 0.000 0.451 58 A N 0.869 123.614 122.820 -0.125 0.000 2.119 58 A HA 0.036 4.355 4.320 -0.001 0.000 0.217 58 A C 0.684 178.182 177.584 -0.143 0.000 1.153 58 A CA 0.266 52.239 52.037 -0.107 0.000 0.692 58 A CB -0.131 18.842 19.000 -0.045 0.000 0.799 58 A HN 0.175 nan 8.150 nan 0.000 0.458 59 L N 0.622 121.722 121.223 -0.204 0.000 2.464 59 L HA 0.210 4.549 4.340 -0.001 0.000 0.264 59 L C 1.286 177.989 176.870 -0.279 0.000 1.199 59 L CA 0.350 55.063 54.840 -0.212 0.000 0.818 59 L CB 0.770 42.668 42.059 -0.268 0.000 1.102 59 L HN 0.381 nan 8.230 nan 0.000 0.473 60 S N 0.777 116.361 115.700 -0.194 0.000 2.614 60 S HA 0.126 4.595 4.470 -0.001 0.000 0.265 60 S C 1.055 175.526 174.600 -0.214 0.000 1.303 60 S CA -0.199 57.900 58.200 -0.169 0.000 1.000 60 S CB 0.150 63.314 63.200 -0.061 0.000 0.935 60 S HN 0.418 nan 8.310 nan 0.000 0.551 61 Y N 0.624 120.855 120.300 -0.115 0.000 2.181 61 Y HA -0.056 4.493 4.550 -0.001 0.000 0.288 61 Y C 2.186 178.030 175.900 -0.093 0.000 1.146 61 Y CA 1.372 59.402 58.100 -0.117 0.000 1.164 61 Y CB -0.381 38.028 38.460 -0.085 0.000 0.982 61 Y HN 0.710 nan 8.280 nan 0.000 0.515 62 I N -0.043 120.582 120.570 0.092 0.000 2.361 62 I HA -0.300 3.870 4.170 -0.001 0.000 0.251 62 I C 1.899 178.023 176.117 0.012 0.000 1.133 62 I CA 1.525 62.854 61.300 0.048 0.000 1.413 62 I CB -0.109 37.910 38.000 0.032 0.000 1.073 62 I HN 0.320 nan 8.210 nan 0.000 0.424 63 E N 0.272 120.457 120.200 -0.026 0.000 2.106 63 E HA -0.224 4.125 4.350 -0.001 0.000 0.192 63 E C 2.282 178.893 176.600 0.018 0.000 0.984 63 E CA 0.956 57.333 56.400 -0.040 0.000 0.806 63 E CB -0.023 29.651 29.700 -0.044 0.000 0.750 63 E HN 0.479 nan 8.360 nan 0.000 0.458 64 R N 0.232 120.696 120.500 -0.060 0.000 2.090 64 R HA -0.027 4.313 4.340 -0.001 0.000 0.228 64 R C 2.319 178.687 176.300 0.113 0.000 1.110 64 R CA 0.931 57.005 56.100 -0.043 0.000 0.973 64 R CB -0.165 29.916 30.300 -0.366 0.000 0.869 64 R HN 0.085 nan 8.270 nan 0.000 0.440 65 A N 1.236 124.080 122.820 0.039 0.000 1.930 65 A HA -0.073 4.246 4.320 -0.001 0.000 0.217 65 A C 2.345 179.911 177.584 -0.030 0.000 1.175 65 A CA 1.540 53.554 52.037 -0.038 0.000 0.627 65 A CB -0.488 18.503 19.000 -0.015 0.000 0.815 65 A HN 0.372 nan 8.150 nan 0.000 0.443 66 A N -1.339 121.522 122.820 0.068 0.000 1.902 66 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 66 A C 2.090 179.698 177.584 0.040 0.000 1.181 66 A CA 1.522 53.602 52.037 0.071 0.000 0.623 66 A CB -0.847 18.120 19.000 -0.055 0.000 0.818 66 A HN 0.614 nan 8.150 nan 0.000 0.443 67 Y N -0.867 119.487 120.300 0.090 0.000 2.181 67 Y HA -0.198 4.351 4.550 -0.001 0.000 0.288 67 Y C 2.259 178.181 175.900 0.037 0.000 1.146 67 Y CA 1.078 59.245 58.100 0.111 0.000 1.164 67 Y CB -0.155 38.461 38.460 0.260 0.000 0.982 67 Y HN 0.226 nan 8.280 nan 0.000 0.515 68 L N -0.646 120.680 121.223 0.172 0.000 2.046 68 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 68 L C 2.073 178.898 176.870 -0.075 0.000 1.077 68 L CA 1.877 56.717 54.840 0.001 0.000 0.747 68 L CB -1.234 40.798 42.059 -0.045 0.000 0.896 68 L HN 0.303 nan 8.230 nan 0.000 0.432 69 H N -1.386 117.692 119.070 0.012 0.000 2.387 69 H HA -0.198 4.358 4.556 -0.001 0.000 0.299 69 H C 2.216 177.517 175.328 -0.045 0.000 1.090 69 H CA 1.457 57.492 56.048 -0.021 0.000 1.332 69 H CB 0.202 29.952 29.762 -0.020 0.000 1.386 69 H HN 0.117 nan 8.280 nan 0.000 0.516 70 K N 0.676 121.125 120.400 0.081 0.000 2.057 70 K HA -0.117 4.202 4.320 -0.001 0.000 0.207 70 K C 1.994 178.559 176.600 -0.057 0.000 1.049 70 K CA 1.154 57.450 56.287 0.015 0.000 0.931 70 K CB -0.429 32.087 32.500 0.026 0.000 0.714 70 K HN 0.064 nan 8.250 nan 0.000 0.440 71 V N 1.008 120.840 119.914 -0.138 0.000 2.287 71 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 71 V C 2.375 178.321 176.094 -0.247 0.000 1.053 71 V CA 2.054 64.155 62.300 -0.331 0.000 1.027 71 V CB -0.956 30.442 31.823 -0.709 0.000 0.646 71 V HN 0.524 nan 8.190 nan 0.000 0.447 72 A N -0.106 122.622 122.820 -0.155 0.000 1.933 72 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 72 A C 1.971 179.523 177.584 -0.054 0.000 1.175 72 A CA 2.043 54.028 52.037 -0.086 0.000 0.628 72 A CB -0.605 18.386 19.000 -0.014 0.000 0.814 72 A HN 0.556 nan 8.150 nan 0.000 0.444 73 D N 0.042 120.421 120.400 -0.035 0.000 2.117 73 D HA -0.098 4.541 4.640 -0.001 0.000 0.198 73 D C 1.836 178.113 176.300 -0.037 0.000 0.982 73 D CA 1.103 55.087 54.000 -0.027 0.000 0.828 73 D CB -0.354 40.436 40.800 -0.017 0.000 0.967 73 D HN 0.535 nan 8.370 nan 0.000 0.464 74 I N 0.207 120.744 120.570 -0.055 0.000 2.226 74 I HA -0.233 3.937 4.170 -0.001 0.000 0.245 74 I C 2.162 178.248 176.117 -0.050 0.000 1.100 74 I CA 0.410 61.679 61.300 -0.051 0.000 1.374 74 I CB -0.060 37.898 38.000 -0.069 0.000 1.057 74 I HN -0.014 nan 8.210 nan 0.000 0.413 75 L N -0.091 121.087 121.223 -0.074 0.000 2.042 75 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 75 L C 2.454 179.302 176.870 -0.037 0.000 1.076 75 L CA 1.936 56.740 54.840 -0.060 0.000 0.749 75 L CB -0.666 41.343 42.059 -0.082 0.000 0.893 75 L HN 0.209 nan 8.230 nan 0.000 0.432 76 M N -1.403 118.176 119.600 -0.035 0.000 2.159 76 M HA -0.187 4.292 4.480 -0.001 0.000 0.263 76 M C 2.343 178.633 176.300 -0.017 0.000 1.063 76 M CA 1.303 56.588 55.300 -0.025 0.000 1.110 76 M CB -1.155 31.432 32.600 -0.022 0.000 1.374 76 M HN 0.262 nan 8.290 nan 0.000 0.411 77 R N 0.352 120.842 120.500 -0.016 0.000 2.081 77 R HA -0.143 4.197 4.340 -0.001 0.000 0.235 77 R C 0.298 176.597 176.300 -0.001 0.000 1.131 77 R CA 1.443 57.538 56.100 -0.008 0.000 0.960 77 R CB 0.068 30.362 30.300 -0.009 0.000 0.856 77 R HN 0.264 nan 8.270 nan 0.000 0.436 78 D N 0.287 120.686 120.400 -0.003 0.000 2.388 78 D HA -0.020 4.620 4.640 -0.001 0.000 0.221 78 D C 1.066 177.371 176.300 0.008 0.000 1.133 78 D CA 0.144 54.149 54.000 0.008 0.000 0.831 78 D CB 0.494 41.301 40.800 0.011 0.000 0.962 78 D HN 0.433 nan 8.370 nan 0.000 0.502 79 K N 0.755 121.153 120.400 -0.004 0.000 2.160 79 K HA -0.190 4.129 4.320 -0.001 0.000 0.206 79 K C 1.126 177.716 176.600 -0.017 0.000 1.047 79 K CA 1.206 57.482 56.287 -0.019 0.000 0.930 79 K CB 0.070 32.551 32.500 -0.033 0.000 0.720 79 K HN -0.081 nan 8.250 nan 0.000 0.450 80 E N 1.123 121.339 120.200 0.027 0.000 2.112 80 E HA -0.009 4.340 4.350 -0.001 0.000 0.190 80 E C 1.790 178.465 176.600 0.125 0.000 0.979 80 E CA 1.004 57.463 56.400 0.098 0.000 0.814 80 E CB 0.120 29.903 29.700 0.139 0.000 0.762 80 E HN 0.313 nan 8.360 nan 0.000 0.460 81 K N 0.294 120.741 120.400 0.078 0.000 2.026 81 K HA -0.060 4.259 4.320 -0.001 0.000 0.208 81 K C 2.077 178.720 176.600 0.071 0.000 1.048 81 K CA 1.174 57.505 56.287 0.074 0.000 0.929 81 K CB -0.130 32.400 32.500 0.050 0.000 0.713 81 K HN 0.122 nan 8.250 nan 0.000 0.439 82 I N 0.313 120.912 120.570 0.048 0.000 2.286 82 I HA -0.140 4.030 4.170 -0.001 0.000 0.245 82 I C 2.500 178.632 176.117 0.026 0.000 1.104 82 I CA 1.197 62.521 61.300 0.040 0.000 1.397 82 I CB -0.630 37.388 38.000 0.029 0.000 1.072 82 I HN 0.261 nan 8.210 nan 0.000 0.417 83 G N 0.714 109.509 108.800 -0.008 0.000 2.450 83 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.220 83 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.220 83 G C 1.856 176.770 174.900 0.024 0.000 1.130 83 G CA 0.883 45.932 45.100 -0.085 0.000 0.760 83 G HN 0.485 nan 8.290 nan 0.000 0.557 84 A N 0.812 123.745 122.820 0.188 0.000 1.877 84 A HA 0.049 4.368 4.320 -0.001 0.000 0.216 84 A C 2.397 180.071 177.584 0.150 0.000 1.186 84 A CA 1.326 53.534 52.037 0.285 0.000 0.620 84 A CB -0.319 18.810 19.000 0.215 0.000 0.822 84 A HN 0.374 nan 8.150 nan 0.000 0.443 85 I N -0.936 119.691 120.570 0.095 0.000 2.286 85 I HA -0.171 3.998 4.170 -0.001 0.000 0.245 85 I C 2.405 178.546 176.117 0.041 0.000 1.104 85 I CA 0.946 62.282 61.300 0.060 0.000 1.397 85 I CB -0.310 37.717 38.000 0.045 0.000 1.072 85 I HN 0.364 nan 8.210 nan 0.000 0.417 86 L N 0.544 121.784 121.223 0.029 0.000 2.042 86 L HA -0.245 4.094 4.340 -0.001 0.000 0.210 86 L C 2.650 179.528 176.870 0.013 0.000 1.076 86 L CA 2.024 56.870 54.840 0.010 0.000 0.749 86 L CB -0.795 41.255 42.059 -0.015 0.000 0.893 86 L HN 0.178 nan 8.230 nan 0.000 0.432 87 S N -0.803 114.913 115.700 0.026 0.000 2.359 87 S HA -0.246 4.223 4.470 -0.001 0.000 0.224 87 S C 2.040 176.681 174.600 0.068 0.000 1.035 87 S CA 1.817 60.044 58.200 0.044 0.000 1.018 87 S CB -0.199 63.078 63.200 0.129 0.000 0.876 87 S HN 0.607 nan 8.310 nan 0.000 0.448 88 K N 0.493 120.938 120.400 0.075 0.000 2.103 88 K HA -0.022 4.297 4.320 -0.001 0.000 0.204 88 K C 2.305 178.947 176.600 0.069 0.000 1.052 88 K CA 1.310 57.639 56.287 0.071 0.000 0.945 88 K CB -0.179 32.359 32.500 0.064 0.000 0.722 88 K HN 0.518 nan 8.250 nan 0.000 0.443 89 E N 0.958 121.193 120.200 0.057 0.000 2.150 89 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 89 E C 1.181 177.838 176.600 0.096 0.000 0.985 89 E CA 1.239 57.673 56.400 0.057 0.000 0.814 89 E CB 0.417 30.133 29.700 0.026 0.000 0.752 89 E HN 0.214 nan 8.360 nan 0.000 0.466 90 V N -3.678 116.310 119.914 0.123 0.000 3.253 90 V HA 0.587 4.707 4.120 -0.001 0.000 0.320 90 V C 0.440 176.688 176.094 0.256 0.000 1.442 90 V CA 0.074 62.504 62.300 0.217 0.000 1.097 90 V CB 0.056 32.056 31.823 0.295 0.000 1.008 90 V HN 0.167 nan 8.190 nan 0.000 0.463 91 A N 0.397 123.318 122.820 0.169 0.000 2.745 91 A HA -0.271 4.048 4.320 -0.001 0.000 0.296 91 A C 0.415 178.131 177.584 0.220 0.000 1.500 91 A CA 1.715 53.854 52.037 0.171 0.000 0.766 91 A CB -2.046 17.050 19.000 0.160 0.000 1.030 91 A HN 1.074 nan 8.150 nan 0.000 0.489 92 K N 0.248 120.703 120.400 0.091 0.000 2.164 92 K HA 0.558 4.878 4.320 -0.001 0.000 0.258 92 K C 0.793 177.362 176.600 -0.053 0.000 0.951 92 K CA 0.091 56.316 56.287 -0.105 0.000 0.844 92 K CB 1.123 33.329 32.500 -0.489 0.000 1.099 92 K HN 0.933 nan 8.250 nan 0.000 0.435 93 G N 2.709 111.483 108.800 -0.044 0.000 2.391 93 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.234 93 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.234 93 G C 0.327 175.231 174.900 0.008 0.000 1.284 93 G CA 0.013 45.121 45.100 0.013 0.000 0.873 93 G HN 0.884 nan 8.290 nan 0.000 0.549 94 Y N 1.899 122.182 120.300 -0.029 0.000 2.040 94 Y HA -0.301 4.248 4.550 -0.001 0.000 0.275 94 Y C 2.806 178.687 175.900 -0.033 0.000 1.171 94 Y CA 2.519 60.603 58.100 -0.027 0.000 1.123 94 Y CB -0.030 38.422 38.460 -0.013 0.000 0.963 94 Y HN 0.585 nan 8.280 nan 0.000 0.493 95 K N -0.586 119.755 120.400 -0.098 0.000 2.103 95 K HA -0.207 4.113 4.320 -0.001 0.000 0.207 95 K C 2.520 178.999 176.600 -0.202 0.000 1.048 95 K CA 1.478 57.661 56.287 -0.174 0.000 0.930 95 K CB -0.419 32.078 32.500 -0.005 0.000 0.716 95 K HN 0.274 nan 8.250 nan 0.000 0.444 96 S N 0.485 116.093 115.700 -0.152 0.000 2.383 96 S HA -0.114 4.356 4.470 -0.001 0.000 0.227 96 S C 2.036 176.515 174.600 -0.201 0.000 1.026 96 S CA 1.112 59.219 58.200 -0.156 0.000 0.981 96 S CB -0.142 62.960 63.200 -0.163 0.000 0.818 96 S HN 0.376 nan 8.310 nan 0.000 0.472 97 A N 0.748 123.420 122.820 -0.246 0.000 1.898 97 A HA 0.014 4.333 4.320 -0.001 0.000 0.216 97 A C 2.301 179.740 177.584 -0.242 0.000 1.181 97 A CA 1.710 53.606 52.037 -0.235 0.000 0.620 97 A CB -0.970 17.905 19.000 -0.208 0.000 0.819 97 A HN 0.449 nan 8.150 nan 0.000 0.442 98 V N -0.362 119.330 119.914 -0.370 0.000 2.427 98 V HA -0.192 3.927 4.120 -0.001 0.000 0.248 98 V C 2.774 178.762 176.094 -0.176 0.000 1.051 98 V CA 2.193 64.309 62.300 -0.306 0.000 1.048 98 V CB -0.696 30.876 31.823 -0.417 0.000 0.666 98 V HN 0.657 nan 8.190 nan 0.000 0.456 99 S N -0.479 115.123 115.700 -0.162 0.000 2.382 99 S HA -0.274 4.195 4.470 -0.001 0.000 0.228 99 S C 2.085 176.641 174.600 -0.074 0.000 1.027 99 S CA 2.010 60.149 58.200 -0.102 0.000 0.991 99 S CB -0.246 62.901 63.200 -0.089 0.000 0.823 99 S HN 0.752 nan 8.310 nan 0.000 0.469 100 E N 0.029 120.187 120.200 -0.070 0.000 2.077 100 E HA -0.118 4.231 4.350 -0.001 0.000 0.193 100 E C 1.907 178.492 176.600 -0.026 0.000 0.989 100 E CA 1.546 57.935 56.400 -0.018 0.000 0.800 100 E CB -0.114 29.586 29.700 0.000 0.000 0.746 100 E HN 0.450 nan 8.360 nan 0.000 0.452 101 V N 0.558 120.443 119.914 -0.048 0.000 2.343 101 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 101 V C 2.442 178.512 176.094 -0.041 0.000 1.051 101 V CA 1.442 63.719 62.300 -0.038 0.000 1.036 101 V CB -0.316 31.480 31.823 -0.046 0.000 0.654 101 V HN 0.218 nan 8.190 nan 0.000 0.451 102 V N 0.047 119.931 119.914 -0.051 0.000 2.295 102 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 102 V C 2.559 178.626 176.094 -0.044 0.000 1.049 102 V CA 2.478 64.751 62.300 -0.046 0.000 1.024 102 V CB -0.798 30.995 31.823 -0.050 0.000 0.648 102 V HN 0.486 nan 8.190 nan 0.000 0.447 103 R N -0.280 120.189 120.500 -0.052 0.000 2.120 103 R HA -0.152 4.187 4.340 -0.001 0.000 0.234 103 R C 2.306 178.574 176.300 -0.054 0.000 1.123 103 R CA 1.898 57.960 56.100 -0.064 0.000 0.975 103 R CB -0.358 29.892 30.300 -0.083 0.000 0.866 103 R HN 0.573 nan 8.270 nan 0.000 0.446 104 T N 0.294 114.825 114.554 -0.039 0.000 2.708 104 T HA -0.100 4.249 4.350 -0.001 0.000 0.266 104 T C 1.806 176.489 174.700 -0.027 0.000 1.037 104 T CA 1.349 63.433 62.100 -0.028 0.000 1.146 104 T CB -0.271 68.589 68.868 -0.014 0.000 0.865 104 T HN 0.432 nan 8.240 nan 0.000 0.435 105 A N 1.464 124.265 122.820 -0.032 0.000 1.972 105 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 105 A C 2.193 179.775 177.584 -0.002 0.000 1.169 105 A CA 1.511 53.531 52.037 -0.029 0.000 0.635 105 A CB -0.487 18.494 19.000 -0.031 0.000 0.810 105 A HN 0.574 nan 8.150 nan 0.000 0.446 106 E N -0.202 119.994 120.200 -0.006 0.000 2.031 106 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 106 E C 1.890 178.512 176.600 0.037 0.000 0.994 106 E CA 1.352 57.758 56.400 0.011 0.000 0.800 106 E CB -0.307 29.375 29.700 -0.029 0.000 0.752 106 E HN 0.688 nan 8.360 nan 0.000 0.447 107 I N 1.071 121.641 120.570 0.001 0.000 2.226 107 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 107 I C 2.383 178.540 176.117 0.066 0.000 1.100 107 I CA 1.057 62.369 61.300 0.020 0.000 1.374 107 I CB -0.275 37.713 38.000 -0.020 0.000 1.057 107 I HN 0.128 nan 8.210 nan 0.000 0.413 108 I N 0.780 121.371 120.570 0.034 0.000 2.226 108 I HA -0.305 3.864 4.170 -0.001 0.000 0.245 108 I C 2.044 178.167 176.117 0.011 0.000 1.100 108 I CA 1.828 63.141 61.300 0.021 0.000 1.374 108 I CB -0.580 37.407 38.000 -0.022 0.000 1.057 108 I HN 0.291 nan 8.210 nan 0.000 0.413 109 N N -0.179 118.551 118.700 0.051 0.000 2.120 109 N HA -0.234 4.505 4.740 -0.001 0.000 0.188 109 N C 1.914 177.487 175.510 0.104 0.000 1.024 109 N CA 1.114 54.223 53.050 0.098 0.000 0.852 109 N CB -0.220 38.374 38.487 0.177 0.000 1.003 109 N HN 0.278 nan 8.380 nan 0.000 0.424 110 Y N 1.150 121.457 120.300 0.012 0.000 2.200 110 Y HA -0.087 4.462 4.550 -0.001 0.000 0.290 110 Y C 2.260 178.155 175.900 -0.008 0.000 1.137 110 Y CA 1.321 59.425 58.100 0.007 0.000 1.163 110 Y CB -0.234 38.222 38.460 -0.007 0.000 0.988 110 Y HN 0.057 nan 8.280 nan 0.000 0.518 111 A N 0.107 123.016 122.820 0.148 0.000 1.930 111 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 111 A C 2.378 179.951 177.584 -0.019 0.000 1.175 111 A CA 1.617 53.699 52.037 0.075 0.000 0.627 111 A CB -1.385 17.665 19.000 0.083 0.000 0.815 111 A HN 0.548 nan 8.150 nan 0.000 0.443 112 A N -0.283 122.492 122.820 -0.075 0.000 1.883 112 A HA -0.176 4.143 4.320 -0.001 0.000 0.217 112 A C 1.958 179.470 177.584 -0.120 0.000 1.186 112 A CA 1.799 53.741 52.037 -0.158 0.000 0.624 112 A CB -0.414 18.300 19.000 -0.476 0.000 0.822 112 A HN 0.441 nan 8.150 nan 0.000 0.444 113 E N -0.693 119.437 120.200 -0.115 0.000 2.158 113 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 113 E C 1.932 178.423 176.600 -0.181 0.000 0.982 113 E CA 1.254 57.589 56.400 -0.110 0.000 0.823 113 E CB -0.218 29.419 29.700 -0.106 0.000 0.766 113 E HN 0.743 nan 8.360 nan 0.000 0.468 114 E N 0.568 120.630 120.200 -0.230 0.000 2.028 114 E HA -0.085 4.264 4.350 -0.001 0.000 0.191 114 E C 2.084 178.598 176.600 -0.143 0.000 0.988 114 E CA 1.528 57.805 56.400 -0.204 0.000 0.799 114 E CB -0.688 28.926 29.700 -0.144 0.000 0.755 114 E HN 0.214 nan 8.360 nan 0.000 0.447 115 G N 0.704 109.444 108.800 -0.099 0.000 2.432 115 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.219 115 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.219 115 G C 1.616 176.398 174.900 -0.196 0.000 1.135 115 G CA 0.621 45.666 45.100 -0.092 0.000 0.767 115 G HN 0.318 nan 8.290 nan 0.000 0.550 116 L N -0.315 120.820 121.223 -0.146 0.000 2.127 116 L HA 0.003 4.342 4.340 -0.001 0.000 0.211 116 L C 2.020 178.705 176.870 -0.308 0.000 1.089 116 L CA 0.773 55.511 54.840 -0.170 0.000 0.757 116 L CB -0.002 42.016 42.059 -0.068 0.000 0.899 116 L HN 0.155 nan 8.230 nan 0.000 0.434 117 R N -0.402 119.945 120.500 -0.255 0.000 3.782 117 R HA 0.199 4.538 4.340 -0.001 0.000 0.291 117 R C -0.301 175.843 176.300 -0.261 0.000 1.539 117 R CA -0.196 55.767 56.100 -0.229 0.000 1.345 117 R CB -0.018 30.188 30.300 -0.156 0.000 1.408 117 R HN 0.237 nan 8.270 nan 0.000 0.654 118 M N 2.465 121.810 119.600 -0.424 0.000 2.108 118 M HA 0.072 4.552 4.480 -0.001 0.000 0.347 118 M C -0.154 175.992 176.300 -0.256 0.000 1.326 118 M CA 0.364 55.452 55.300 -0.353 0.000 1.126 118 M CB 0.705 33.025 32.600 -0.466 0.000 1.606 118 M HN 0.240 nan 8.290 nan 0.000 0.462 119 E N 2.894 123.008 120.200 -0.143 0.000 2.266 119 E HA 0.734 5.083 4.350 -0.001 0.000 0.268 119 E C -0.320 176.251 176.600 -0.048 0.000 0.879 119 E CA -1.136 55.213 56.400 -0.086 0.000 0.762 119 E CB 1.653 31.310 29.700 -0.073 0.000 1.199 119 E HN 0.604 nan 8.360 nan 0.000 0.422 120 G N 1.646 110.432 108.800 -0.023 0.000 2.574 120 G HA2 0.477 4.436 3.960 -0.001 0.000 0.248 120 G HA3 0.477 4.436 3.960 -0.001 0.000 0.248 120 G C -0.653 174.243 174.900 -0.006 0.000 1.422 120 G CA -0.558 44.538 45.100 -0.006 0.000 1.051 120 G HN 0.761 nan 8.290 nan 0.000 0.560 121 E N -2.389 117.811 120.200 0.001 0.000 2.408 121 E HA 0.560 4.909 4.350 -0.001 0.000 0.275 121 E C -1.816 174.783 176.600 -0.001 0.000 0.935 121 E CA -0.933 55.466 56.400 -0.002 0.000 0.775 121 E CB 2.203 31.901 29.700 -0.003 0.000 1.277 121 E HN 0.251 nan 8.360 nan 0.000 0.455 122 V N 2.059 121.969 119.914 -0.007 0.000 2.448 122 V HA 0.407 4.526 4.120 -0.001 0.000 0.295 122 V C -0.262 175.816 176.094 -0.026 0.000 1.025 122 V CA -0.714 61.575 62.300 -0.018 0.000 0.859 122 V CB 0.938 32.751 31.823 -0.017 0.000 0.988 122 V HN 0.540 nan 8.190 nan 0.000 0.431 123 L N 3.696 124.895 121.223 -0.040 0.000 2.334 123 L HA 0.682 5.021 4.340 -0.001 0.000 0.273 123 L C -0.156 176.683 176.870 -0.052 0.000 1.013 123 L CA -0.750 54.069 54.840 -0.035 0.000 0.816 123 L CB 2.007 44.047 42.059 -0.030 0.000 1.278 123 L HN 0.526 nan 8.230 nan 0.000 0.431 124 E N 1.277 121.459 120.200 -0.030 0.000 2.156 124 E HA 0.194 4.543 4.350 -0.001 0.000 0.279 124 E C 0.631 177.226 176.600 -0.007 0.000 0.965 124 E CA -0.313 56.068 56.400 -0.031 0.000 0.789 124 E CB 2.157 31.848 29.700 -0.015 0.000 1.098 124 E HN 0.833 nan 8.360 nan 0.000 0.397 125 G N 2.648 111.436 108.800 -0.020 0.000 2.443 125 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.219 125 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.219 125 G C 1.265 176.200 174.900 0.058 0.000 1.131 125 G CA 0.621 45.730 45.100 0.014 0.000 0.775 125 G HN 0.584 nan 8.290 nan 0.000 0.547 126 G N 0.344 109.162 108.800 0.029 0.000 2.625 126 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.214 126 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.214 126 G C 1.822 176.745 174.900 0.039 0.000 1.132 126 G CA 1.044 46.163 45.100 0.030 0.000 0.782 126 G HN 0.396 nan 8.290 nan 0.000 0.538 127 S N -0.636 115.100 115.700 0.060 0.000 2.436 127 S HA 0.081 4.551 4.470 -0.001 0.000 0.228 127 S C 1.560 176.221 174.600 0.100 0.000 1.014 127 S CA 0.379 58.618 58.200 0.065 0.000 0.950 127 S CB -0.111 63.133 63.200 0.073 0.000 0.784 127 S HN 0.464 nan 8.310 nan 0.000 0.504 128 F N 1.096 121.037 119.950 -0.016 0.000 2.553 128 F HA 0.390 4.916 4.527 -0.001 0.000 0.282 128 F C 0.547 176.340 175.800 -0.012 0.000 1.089 128 F CA 0.015 58.007 58.000 -0.013 0.000 1.411 128 F CB 0.728 39.720 39.000 -0.013 0.000 1.125 128 F HN -0.002 nan 8.300 nan 0.000 0.610 129 E N -0.391 119.922 120.200 0.189 0.000 2.278 129 E HA 0.451 4.801 4.350 -0.001 0.000 0.272 129 E C 0.185 176.817 176.600 0.054 0.000 0.890 129 E CA 0.045 56.509 56.400 0.107 0.000 0.770 129 E CB 1.952 31.771 29.700 0.198 0.000 1.212 129 E HN 0.144 nan 8.360 nan 0.000 0.415 130 A N 3.940 126.771 122.820 0.018 0.000 1.908 130 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 130 A C 2.042 179.636 177.584 0.016 0.000 1.181 130 A CA 2.064 54.107 52.037 0.010 0.000 0.627 130 A CB -0.652 18.347 19.000 -0.002 0.000 0.818 130 A HN 0.701 nan 8.150 nan 0.000 0.445 131 A N -1.017 121.816 122.820 0.023 0.000 2.125 131 A HA 0.049 4.368 4.320 -0.001 0.000 0.219 131 A C 1.923 179.520 177.584 0.021 0.000 1.156 131 A CA 1.647 53.696 52.037 0.021 0.000 0.671 131 A CB -0.384 18.631 19.000 0.024 0.000 0.794 131 A HN 0.399 nan 8.150 nan 0.000 0.459 132 S N -0.534 115.183 115.700 0.029 0.000 2.574 132 S HA 0.072 4.541 4.470 -0.001 0.000 0.242 132 S C 1.415 176.018 174.600 0.005 0.000 0.982 132 S CA 0.215 58.425 58.200 0.018 0.000 0.977 132 S CB 0.111 63.328 63.200 0.029 0.000 0.814 132 S HN 0.827 nan 8.310 nan 0.000 0.464 133 K N 1.431 121.835 120.400 0.006 0.000 2.211 133 K HA -0.004 4.315 4.320 -0.001 0.000 0.204 133 K C 1.146 177.735 176.600 -0.018 0.000 1.047 133 K CA 1.011 57.296 56.287 -0.003 0.000 0.935 133 K CB -0.062 32.438 32.500 0.001 0.000 0.728 133 K HN -0.020 nan 8.250 nan 0.000 0.452 134 K N 1.365 121.755 120.400 -0.018 0.000 2.444 134 K HA 0.076 4.395 4.320 -0.001 0.000 0.193 134 K C 0.104 176.666 176.600 -0.064 0.000 1.024 134 K CA 0.272 56.543 56.287 -0.025 0.000 1.077 134 K CB 0.387 32.886 32.500 -0.001 0.000 0.833 134 K HN 0.205 nan 8.250 nan 0.000 0.517 135 K N 1.988 122.344 120.400 -0.073 0.000 2.234 135 K HA 0.269 4.588 4.320 -0.001 0.000 0.277 135 K C -0.339 176.155 176.600 -0.176 0.000 1.038 135 K CA -0.378 55.837 56.287 -0.121 0.000 0.888 135 K CB 0.481 32.941 32.500 -0.067 0.000 1.091 135 K HN 0.021 nan 8.250 nan 0.000 0.467 136 I N 0.225 120.599 120.570 -0.327 0.000 2.785 136 I HA 0.688 4.858 4.170 -0.001 0.000 0.302 136 I C -1.088 174.836 176.117 -0.322 0.000 1.069 136 I CA -1.078 60.030 61.300 -0.319 0.000 1.045 136 I CB 2.390 40.168 38.000 -0.370 0.000 1.236 136 I HN 0.533 nan 8.210 nan 0.000 0.429 137 A N 4.958 127.670 122.820 -0.180 0.000 2.291 137 A HA 0.686 5.005 4.320 -0.001 0.000 0.311 137 A C -0.688 176.862 177.584 -0.057 0.000 1.224 137 A CA -0.585 51.391 52.037 -0.103 0.000 0.821 137 A CB 1.145 20.107 19.000 -0.063 0.000 1.172 137 A HN 0.563 nan 8.150 nan 0.000 0.494 138 V N 4.212 124.124 119.914 -0.004 0.000 2.334 138 V HA 0.252 4.371 4.120 -0.001 0.000 0.267 138 V C -0.115 176.004 176.094 0.040 0.000 1.040 138 V CA -0.263 62.063 62.300 0.043 0.000 0.866 138 V CB 0.924 32.825 31.823 0.129 0.000 1.019 138 V HN 0.591 nan 8.190 nan 0.000 0.468 139 V N 6.709 126.636 119.914 0.023 0.000 2.370 139 V HA 0.559 4.678 4.120 -0.001 0.000 0.279 139 V C 0.197 176.307 176.094 0.025 0.000 1.029 139 V CA -0.660 61.653 62.300 0.021 0.000 0.870 139 V CB 1.260 33.089 31.823 0.010 0.000 0.984 139 V HN 0.810 nan 8.190 nan 0.000 0.451 140 R N 3.341 123.860 120.500 0.032 0.000 2.807 140 R HA 0.618 4.957 4.340 -0.001 0.000 0.276 140 R C -0.516 175.809 176.300 0.041 0.000 0.979 140 R CA -0.971 55.152 56.100 0.038 0.000 0.928 140 R CB 2.513 32.842 30.300 0.048 0.000 1.191 140 R HN 0.598 nan 8.270 nan 0.000 0.471 141 R N 1.493 122.022 120.500 0.049 0.000 2.490 141 R HA 0.219 4.559 4.340 -0.001 0.000 0.278 141 R C -0.349 175.995 176.300 0.073 0.000 1.069 141 R CA -0.093 56.041 56.100 0.056 0.000 1.080 141 R CB 0.990 31.322 30.300 0.052 0.000 1.030 141 R HN 0.567 nan 8.270 nan 0.000 0.491 142 E N 2.494 122.727 120.200 0.056 0.000 2.367 142 E HA 0.346 4.695 4.350 -0.001 0.000 0.273 142 E C -2.480 174.144 176.600 0.039 0.000 0.903 142 E CA -2.070 54.356 56.400 0.044 0.000 0.764 142 E CB 2.827 32.546 29.700 0.031 0.000 1.252 142 E HN 0.339 nan 8.360 nan 0.000 0.446 143 P HA -0.019 nan 4.420 nan 0.000 0.274 143 P C 0.850 178.168 177.300 0.030 0.000 1.246 143 P CA -0.130 62.987 63.100 0.029 0.000 0.795 143 P CB 0.913 32.635 31.700 0.037 0.000 1.006 144 V N -1.950 117.978 119.914 0.025 0.000 3.129 144 V HA 0.314 4.433 4.120 -0.001 0.000 0.259 144 V C 1.156 177.277 176.094 0.044 0.000 1.116 144 V CA 1.540 63.870 62.300 0.050 0.000 1.127 144 V CB -1.149 30.731 31.823 0.095 0.000 0.742 144 V HN 0.886 nan 8.190 nan 0.000 0.474 145 G N 0.782 109.602 108.800 0.033 0.000 2.433 145 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.211 145 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.211 145 G C -0.654 174.252 174.900 0.010 0.000 1.214 145 G CA -0.148 44.966 45.100 0.024 0.000 1.271 145 G HN 0.873 nan 8.290 nan 0.000 0.503 146 L N 1.964 123.176 121.223 -0.019 0.000 2.265 146 L HA 0.768 5.107 4.340 -0.001 0.000 0.288 146 L C 0.005 176.862 176.870 -0.022 0.000 1.058 146 L CA -0.732 54.075 54.840 -0.055 0.000 0.809 146 L CB 1.452 43.426 42.059 -0.140 0.000 1.179 146 L HN 0.567 nan 8.230 nan 0.000 0.429 147 V N 6.351 126.264 119.914 -0.002 0.000 2.398 147 V HA 0.345 4.464 4.120 -0.001 0.000 0.286 147 V C -0.234 175.902 176.094 0.070 0.000 1.026 147 V CA -0.666 61.671 62.300 0.062 0.000 0.868 147 V CB 1.467 33.299 31.823 0.015 0.000 0.982 147 V HN 0.684 nan 8.190 nan 0.000 0.443 148 L N 5.716 127.013 121.223 0.123 0.000 2.255 148 L HA 0.763 5.103 4.340 -0.001 0.000 0.289 148 L C 0.339 177.335 176.870 0.209 0.000 1.046 148 L CA -0.083 54.840 54.840 0.139 0.000 0.816 148 L CB 0.605 42.732 42.059 0.113 0.000 1.197 148 L HN 0.724 nan 8.230 nan 0.000 0.427 149 A N 6.996 129.949 122.820 0.222 0.000 2.260 149 A HA 0.735 5.054 4.320 -0.001 0.000 0.314 149 A C -0.558 177.250 177.584 0.374 0.000 1.257 149 A CA -0.410 51.790 52.037 0.272 0.000 0.871 149 A CB 0.137 19.259 19.000 0.204 0.000 1.166 149 A HN 0.709 nan 8.150 nan 0.000 0.522 150 I N 3.151 123.927 120.570 0.343 0.000 2.411 150 I HA 0.260 4.429 4.170 -0.001 0.000 0.284 150 I C 0.497 176.760 176.117 0.243 0.000 1.012 150 I CA -0.306 61.199 61.300 0.342 0.000 1.119 150 I CB 1.959 40.234 38.000 0.460 0.000 1.261 150 I HN 0.699 nan 8.210 nan 0.000 0.448 151 S N 7.341 123.231 115.700 0.317 0.000 2.646 151 S HA 0.658 5.127 4.470 -0.001 0.000 0.276 151 S C -2.558 172.112 174.600 0.117 0.000 1.222 151 S CA -1.300 57.032 58.200 0.221 0.000 1.014 151 S CB 1.524 64.942 63.200 0.363 0.000 0.991 151 S HN 0.357 nan 8.310 nan 0.000 0.533 152 P HA 0.263 nan 4.420 nan 0.000 0.283 152 P C 0.627 177.979 177.300 0.087 0.000 1.271 152 P CA -0.794 62.327 63.100 0.034 0.000 0.841 152 P CB 0.567 32.245 31.700 -0.037 0.000 1.122 153 F N 2.105 122.119 119.950 0.107 0.000 2.186 153 F HA -0.163 4.364 4.527 -0.001 0.000 0.299 153 F C 1.581 177.452 175.800 0.118 0.000 1.090 153 F CA 1.680 59.745 58.000 0.109 0.000 1.307 153 F CB -1.877 37.183 39.000 0.100 0.000 1.019 153 F HN 0.155 nan 8.300 nan 0.000 0.489 154 N N -0.358 117.751 118.700 -0.986 0.000 2.309 154 N HA -0.186 4.553 4.740 -0.001 0.000 0.182 154 N C -0.361 174.722 175.510 -0.710 0.000 1.018 154 N CA 1.252 53.891 53.050 -0.685 0.000 0.876 154 N CB -0.938 37.146 38.487 -0.672 0.000 0.972 154 N HN 0.563 nan 8.380 nan 0.000 0.434 155 Y N -0.234 120.018 120.300 -0.079 0.000 2.512 155 Y HA 0.362 4.911 4.550 -0.001 0.000 0.326 155 Y C -1.840 174.067 175.900 0.013 0.000 1.008 155 Y CA -1.752 56.322 58.100 -0.042 0.000 1.139 155 Y CB 1.593 40.013 38.460 -0.067 0.000 1.137 155 Y HN -0.024 nan 8.280 nan 0.000 0.630 156 P HA -0.155 nan 4.420 nan 0.000 0.219 156 P C 1.131 178.571 177.300 0.233 0.000 1.146 156 P CA 1.385 64.601 63.100 0.194 0.000 0.808 156 P CB 0.812 32.614 31.700 0.170 0.000 0.779 157 V N 0.008 120.018 119.914 0.159 0.000 2.690 157 V HA -0.030 4.090 4.120 -0.001 0.000 0.240 157 V C 2.668 178.803 176.094 0.068 0.000 1.078 157 V CA 1.307 63.680 62.300 0.122 0.000 1.102 157 V CB -1.347 30.533 31.823 0.095 0.000 0.800 157 V HN 0.133 nan 8.190 nan 0.000 0.479 158 N N 0.490 119.241 118.700 0.085 0.000 2.084 158 N HA -0.117 4.622 4.740 -0.001 0.000 0.190 158 N C 1.489 176.999 175.510 0.001 0.000 1.030 158 N CA 1.169 54.240 53.050 0.035 0.000 0.849 158 N CB -0.030 38.488 38.487 0.052 0.000 1.012 158 N HN 0.361 nan 8.380 nan 0.000 0.423 159 L N 0.346 121.595 121.223 0.044 0.000 2.660 159 L HA 0.161 4.500 4.340 -0.001 0.000 0.238 159 L C 1.460 178.345 176.870 0.026 0.000 1.161 159 L CA -0.305 54.544 54.840 0.015 0.000 0.937 159 L CB 0.029 42.104 42.059 0.028 0.000 1.122 159 L HN 0.283 nan 8.230 nan 0.000 0.435 160 A N -0.268 122.540 122.820 -0.021 0.000 1.970 160 A HA 0.237 4.556 4.320 -0.001 0.000 0.204 160 A C 2.228 179.701 177.584 -0.185 0.000 1.325 160 A CA 0.767 52.688 52.037 -0.194 0.000 0.767 160 A CB -0.561 18.180 19.000 -0.432 0.000 0.949 160 A HN 0.331 nan 8.150 nan 0.000 0.481 161 G N 0.652 109.399 108.800 -0.089 0.000 2.432 161 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.219 161 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.219 161 G C 1.819 176.719 174.900 0.001 0.000 1.135 161 G CA 1.764 46.855 45.100 -0.016 0.000 0.767 161 G HN 0.848 nan 8.290 nan 0.000 0.550 162 S N 0.075 115.767 115.700 -0.012 0.000 2.474 162 S HA 0.028 4.497 4.470 -0.001 0.000 0.235 162 S C 1.950 176.568 174.600 0.031 0.000 0.997 162 S CA 1.370 59.573 58.200 0.004 0.000 0.949 162 S CB -0.041 63.147 63.200 -0.020 0.000 0.766 162 S HN 0.499 nan 8.310 nan 0.000 0.517 163 K N 0.391 120.804 120.400 0.021 0.000 2.262 163 K HA 0.385 4.704 4.320 -0.001 0.000 0.200 163 K C 1.939 178.552 176.600 0.022 0.000 1.058 163 K CA 0.512 56.822 56.287 0.039 0.000 0.974 163 K CB -0.159 32.379 32.500 0.063 0.000 0.910 163 K HN 0.282 nan 8.250 nan 0.000 0.484 164 I N 1.763 122.331 120.570 -0.005 0.000 2.113 164 I HA -0.273 3.896 4.170 -0.001 0.000 0.238 164 I C 2.588 178.751 176.117 0.076 0.000 1.070 164 I CA 1.407 62.711 61.300 0.006 0.000 1.332 164 I CB -0.409 37.548 38.000 -0.071 0.000 1.044 164 I HN 0.132 nan 8.210 nan 0.000 0.402 165 A N 1.136 124.018 122.820 0.104 0.000 1.877 165 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 165 A C 0.072 177.717 177.584 0.102 0.000 1.186 165 A CA 1.807 53.918 52.037 0.124 0.000 0.620 165 A CB -1.979 17.078 19.000 0.095 0.000 0.822 165 A HN 0.271 nan 8.150 nan 0.000 0.443 166 P HA -0.105 nan 4.420 nan 0.000 0.216 166 P C 1.707 179.037 177.300 0.050 0.000 1.150 166 P CA 1.858 64.992 63.100 0.058 0.000 0.837 166 P CB -0.070 31.657 31.700 0.045 0.000 0.786 167 A N -0.545 122.299 122.820 0.040 0.000 1.855 167 A HA -0.144 4.176 4.320 -0.001 0.000 0.215 167 A C 2.193 179.856 177.584 0.133 0.000 1.191 167 A CA 1.352 53.406 52.037 0.029 0.000 0.613 167 A CB -1.617 17.382 19.000 -0.002 0.000 0.829 167 A HN 0.088 nan 8.150 nan 0.000 0.442 168 L N -0.985 120.357 121.223 0.198 0.000 2.083 168 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 168 L C 2.499 179.619 176.870 0.416 0.000 1.083 168 L CA 1.127 56.209 54.840 0.402 0.000 0.752 168 L CB -0.498 41.788 42.059 0.378 0.000 0.899 168 L HN 0.439 nan 8.230 nan 0.000 0.433 169 I N 0.409 121.119 120.570 0.233 0.000 2.361 169 I HA -0.203 3.966 4.170 -0.001 0.000 0.251 169 I C 2.376 178.583 176.117 0.150 0.000 1.133 169 I CA 1.375 62.770 61.300 0.158 0.000 1.413 169 I CB -0.268 37.803 38.000 0.117 0.000 1.073 169 I HN 0.102 nan 8.210 nan 0.000 0.424 170 A N -0.415 122.495 122.820 0.151 0.000 2.206 170 A HA 0.394 4.713 4.320 -0.001 0.000 0.211 170 A C 1.890 179.490 177.584 0.026 0.000 1.158 170 A CA 0.720 52.848 52.037 0.152 0.000 0.761 170 A CB -0.942 18.122 19.000 0.106 0.000 0.801 170 A HN 0.840 nan 8.150 nan 0.000 0.473 171 G N -1.094 107.709 108.800 0.006 0.000 2.179 171 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.220 171 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.220 171 G C -0.031 175.031 174.900 0.270 0.000 0.990 171 G CA -0.010 45.055 45.100 -0.058 0.000 0.646 171 G HN 0.466 nan 8.290 nan 0.000 0.517 172 N N 0.139 119.000 118.700 0.268 0.000 2.424 172 N HA 0.516 5.255 4.740 -0.001 0.000 0.257 172 N C 0.636 176.262 175.510 0.193 0.000 1.250 172 N CA 0.592 53.753 53.050 0.186 0.000 0.946 172 N CB 1.872 40.402 38.487 0.072 0.000 1.175 172 N HN 0.713 nan 8.380 nan 0.000 0.477 173 V N -1.180 118.756 119.914 0.036 0.000 2.732 173 V HA 0.589 4.709 4.120 -0.001 0.000 0.310 173 V C 0.021 176.058 176.094 -0.094 0.000 1.053 173 V CA -0.814 61.415 62.300 -0.118 0.000 0.957 173 V CB 1.784 33.526 31.823 -0.135 0.000 1.018 173 V HN 0.371 nan 8.190 nan 0.000 0.452 174 I N 2.115 122.600 120.570 -0.143 0.000 2.530 174 I HA 0.765 4.935 4.170 -0.001 0.000 0.297 174 I C 0.122 176.131 176.117 -0.180 0.000 1.011 174 I CA -0.588 60.644 61.300 -0.114 0.000 1.107 174 I CB 1.843 39.803 38.000 -0.066 0.000 1.285 174 I HN 0.994 nan 8.210 nan 0.000 0.436 175 A N 6.376 129.148 122.820 -0.081 0.000 2.363 175 A HA 0.527 4.846 4.320 -0.001 0.000 0.296 175 A C -1.197 176.407 177.584 0.033 0.000 1.237 175 A CA -0.414 51.596 52.037 -0.045 0.000 0.773 175 A CB 0.516 19.615 19.000 0.165 0.000 1.153 175 A HN 0.429 nan 8.150 nan 0.000 0.473 176 F N 3.338 123.129 119.950 -0.265 0.000 2.361 176 F HA 0.645 5.171 4.527 -0.001 0.000 0.364 176 F C 0.052 175.818 175.800 -0.057 0.000 1.120 176 F CA -1.376 56.535 58.000 -0.149 0.000 1.102 176 F CB 1.419 40.294 39.000 -0.210 0.000 1.183 176 F HN 0.391 nan 8.300 nan 0.000 0.476 177 K N 9.444 129.748 120.400 -0.160 0.000 2.354 177 K HA 0.460 4.780 4.320 -0.001 0.000 0.257 177 K C -2.948 173.440 176.600 -0.354 0.000 1.062 177 K CA -2.616 53.509 56.287 -0.270 0.000 0.971 177 K CB 0.565 33.060 32.500 -0.009 0.000 1.305 177 K HN 0.278 nan 8.250 nan 0.000 0.449 178 P HA 0.261 nan 4.420 nan 0.000 0.276 178 P C -2.667 174.595 177.300 -0.063 0.000 1.261 178 P CA -1.733 61.172 63.100 -0.326 0.000 0.800 178 P CB 0.299 31.757 31.700 -0.404 0.000 1.066 179 P HA 0.040 nan 4.420 nan 0.000 0.275 179 P C 0.883 178.219 177.300 0.059 0.000 1.228 179 P CA 0.185 63.345 63.100 0.099 0.000 0.786 179 P CB 0.238 32.044 31.700 0.176 0.000 0.927 180 T N 0.675 115.260 114.554 0.052 0.000 2.665 180 T HA -0.208 4.141 4.350 -0.001 0.000 0.268 180 T C 1.048 175.769 174.700 0.036 0.000 1.035 180 T CA 1.657 63.775 62.100 0.030 0.000 1.151 180 T CB -0.472 68.415 68.868 0.032 0.000 0.862 180 T HN 0.445 nan 8.240 nan 0.000 0.438 181 Q N 0.808 120.645 119.800 0.062 0.000 2.553 181 Q HA 0.444 4.784 4.340 -0.001 0.000 0.221 181 Q C 0.562 176.631 176.000 0.115 0.000 1.219 181 Q CA 0.266 56.111 55.803 0.069 0.000 0.955 181 Q CB -0.259 28.506 28.738 0.046 0.000 1.399 181 Q HN 0.448 nan 8.270 nan 0.000 0.551 182 G N 1.018 109.862 108.800 0.073 0.000 2.559 182 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.202 182 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.202 182 G C 0.930 175.856 174.900 0.043 0.000 0.992 182 G CA 0.147 45.298 45.100 0.085 0.000 0.764 182 G HN 0.436 nan 8.290 nan 0.000 0.525 183 S N 0.089 115.786 115.700 -0.006 0.000 2.402 183 S HA 0.112 4.581 4.470 -0.001 0.000 0.229 183 S C 2.337 176.884 174.600 -0.088 0.000 1.021 183 S CA 1.140 59.310 58.200 -0.050 0.000 0.974 183 S CB -0.151 63.016 63.200 -0.056 0.000 0.800 183 S HN 0.477 nan 8.310 nan 0.000 0.484 184 I N 1.122 121.583 120.570 -0.183 0.000 2.179 184 I HA -0.166 4.003 4.170 -0.001 0.000 0.242 184 I C 2.323 178.297 176.117 -0.239 0.000 1.088 184 I CA 0.972 62.011 61.300 -0.434 0.000 1.357 184 I CB -0.393 37.239 38.000 -0.613 0.000 1.051 184 I HN 0.211 nan 8.210 nan 0.000 0.409 185 S N 0.684 116.332 115.700 -0.088 0.000 2.399 185 S HA -0.100 4.369 4.470 -0.001 0.000 0.231 185 S C 2.071 176.749 174.600 0.129 0.000 1.022 185 S CA 1.252 59.464 58.200 0.020 0.000 0.983 185 S CB -0.557 62.670 63.200 0.044 0.000 0.803 185 S HN 0.649 nan 8.310 nan 0.000 0.480 186 G N 1.616 110.514 108.800 0.164 0.000 2.402 186 G HA2 -0.090 3.869 3.960 -0.001 0.000 0.216 186 G HA3 -0.090 3.869 3.960 -0.001 0.000 0.216 186 G C 1.256 176.389 174.900 0.388 0.000 1.162 186 G CA 0.403 45.721 45.100 0.364 0.000 0.777 186 G HN 0.449 nan 8.290 nan 0.000 0.539 187 L N -0.303 121.052 121.223 0.221 0.000 2.291 187 L HA 0.049 4.388 4.340 -0.001 0.000 0.214 187 L C 2.560 179.635 176.870 0.342 0.000 1.120 187 L CA -0.015 55.016 54.840 0.318 0.000 0.799 187 L CB -0.242 41.969 42.059 0.253 0.000 0.925 187 L HN 0.128 nan 8.230 nan 0.000 0.446 188 L N -0.702 120.653 121.223 0.219 0.000 2.156 188 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 188 L C 2.220 179.223 176.870 0.221 0.000 1.095 188 L CA 1.302 56.255 54.840 0.188 0.000 0.770 188 L CB -0.686 41.440 42.059 0.111 0.000 0.914 188 L HN 0.174 nan 8.230 nan 0.000 0.439 189 L N -0.300 121.088 121.223 0.276 0.000 2.093 189 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 189 L C 2.460 179.570 176.870 0.399 0.000 1.085 189 L CA 1.838 56.851 54.840 0.288 0.000 0.755 189 L CB -0.850 41.405 42.059 0.327 0.000 0.904 189 L HN 0.163 nan 8.230 nan 0.000 0.435 190 A N -0.701 122.437 122.820 0.530 0.000 2.019 190 A HA -0.214 4.105 4.320 -0.001 0.000 0.219 190 A C 2.118 179.954 177.584 0.420 0.000 1.164 190 A CA 1.738 54.149 52.037 0.623 0.000 0.644 190 A CB -0.583 18.850 19.000 0.722 0.000 0.805 190 A HN 0.644 nan 8.150 nan 0.000 0.449 191 E N -0.197 120.268 120.200 0.442 0.000 2.110 191 E HA -0.119 4.230 4.350 -0.001 0.000 0.193 191 E C 2.302 178.987 176.600 0.140 0.000 0.988 191 E CA 0.903 57.516 56.400 0.355 0.000 0.804 191 E CB -0.283 29.541 29.700 0.205 0.000 0.745 191 E HN 0.646 nan 8.360 nan 0.000 0.458 192 A N 0.793 123.646 122.820 0.055 0.000 1.898 192 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 192 A C 1.866 179.316 177.584 -0.223 0.000 1.181 192 A CA 1.045 53.017 52.037 -0.109 0.000 0.620 192 A CB -0.705 18.168 19.000 -0.211 0.000 0.819 192 A HN 0.164 nan 8.150 nan 0.000 0.442 193 F N 0.098 119.894 119.950 -0.258 0.000 2.234 193 F HA -0.050 4.476 4.527 -0.001 0.000 0.299 193 F C 2.712 178.353 175.800 -0.265 0.000 1.087 193 F CA 0.949 58.718 58.000 -0.385 0.000 1.340 193 F CB -0.228 38.215 39.000 -0.928 0.000 1.031 193 F HN 0.269 nan 8.300 nan 0.000 0.500 194 A N -0.348 122.372 122.820 -0.166 0.000 1.872 194 A HA -0.201 4.118 4.320 -0.001 0.000 0.214 194 A C 2.145 179.730 177.584 0.003 0.000 1.187 194 A CA 1.657 53.529 52.037 -0.274 0.000 0.614 194 A CB -0.786 17.935 19.000 -0.465 0.000 0.826 194 A HN 0.399 nan 8.150 nan 0.000 0.442 195 E N -0.080 120.139 120.200 0.031 0.000 2.150 195 E HA -0.090 4.259 4.350 -0.001 0.000 0.193 195 E C 1.966 178.601 176.600 0.058 0.000 0.985 195 E CA 0.835 57.269 56.400 0.058 0.000 0.814 195 E CB -0.212 29.512 29.700 0.041 0.000 0.752 195 E HN 0.529 nan 8.360 nan 0.000 0.466 196 A N 0.381 123.221 122.820 0.034 0.000 2.125 196 A HA 0.037 4.356 4.320 -0.001 0.000 0.219 196 A C 1.743 179.464 177.584 0.228 0.000 1.156 196 A CA 1.196 53.289 52.037 0.092 0.000 0.671 196 A CB -0.723 18.305 19.000 0.046 0.000 0.794 196 A HN 0.489 nan 8.150 nan 0.000 0.459 197 G N -1.594 107.319 108.800 0.188 0.000 2.212 197 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.255 197 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.255 197 G C -0.187 174.852 174.900 0.231 0.000 1.062 197 G CA 0.144 45.385 45.100 0.236 0.000 0.815 197 G HN 0.368 nan 8.290 nan 0.000 0.497 198 L N 0.563 121.787 121.223 0.002 0.000 2.461 198 L HA 0.405 4.744 4.340 -0.001 0.000 0.272 198 L C -1.202 175.552 176.870 -0.193 0.000 1.197 198 L CA -1.171 53.416 54.840 -0.422 0.000 0.836 198 L CB -0.008 41.817 42.059 -0.390 0.000 1.105 198 L HN -0.004 nan 8.230 nan 0.000 0.477 199 P HA 0.016 nan 4.420 nan 0.000 0.266 199 P C -0.853 176.386 177.300 -0.103 0.000 1.186 199 P CA -0.154 62.906 63.100 -0.066 0.000 0.767 199 P CB 0.403 32.108 31.700 0.009 0.000 0.820 200 A N 3.001 125.781 122.820 -0.067 0.000 2.548 200 A HA 0.393 4.712 4.320 -0.001 0.000 0.247 200 A C 1.593 179.076 177.584 -0.169 0.000 1.067 200 A CA 0.846 52.808 52.037 -0.125 0.000 0.757 200 A CB -1.354 17.585 19.000 -0.101 0.000 0.996 200 A HN 0.894 nan 8.150 nan 0.000 0.504 201 G N 0.681 109.339 108.800 -0.236 0.000 2.217 201 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.246 201 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.246 201 G C 1.127 175.872 174.900 -0.259 0.000 0.990 201 G CA 0.764 45.716 45.100 -0.247 0.000 0.627 201 G HN 2.096 nan 8.290 nan 0.000 0.522 202 V N -2.587 117.141 119.914 -0.310 0.000 2.453 202 V HA 0.516 4.636 4.120 -0.001 0.000 0.247 202 V C 1.173 177.047 176.094 -0.366 0.000 1.048 202 V CA 1.807 63.801 62.300 -0.510 0.000 1.049 202 V CB -0.272 30.946 31.823 -1.008 0.000 0.672 202 V HN 0.920 nan 8.190 nan 0.000 0.457 203 F N 2.197 121.930 119.950 -0.362 0.000 2.507 203 F HA 0.681 5.207 4.527 -0.001 0.000 0.328 203 F C -0.562 175.161 175.800 -0.128 0.000 1.136 203 F CA -0.879 56.955 58.000 -0.277 0.000 0.930 203 F CB 1.228 40.036 39.000 -0.320 0.000 1.166 203 F HN 0.116 nan 8.300 nan 0.000 0.436 204 N N 2.636 120.853 118.700 -0.805 0.000 2.357 204 N HA 0.453 5.192 4.740 -0.001 0.000 0.284 204 N C -1.405 173.722 175.510 -0.638 0.000 1.236 204 N CA -0.680 52.030 53.050 -0.566 0.000 0.774 204 N CB 2.322 40.591 38.487 -0.363 0.000 1.534 204 N HN 0.569 nan 8.380 nan 0.000 0.478 205 T N -1.939 112.410 114.554 -0.341 0.000 2.887 205 T HA 0.765 5.114 4.350 -0.001 0.000 0.288 205 T C -0.368 174.227 174.700 -0.175 0.000 1.021 205 T CA -0.640 61.319 62.100 -0.234 0.000 1.000 205 T CB 1.091 69.923 68.868 -0.061 0.000 1.034 205 T HN 0.356 nan 8.240 nan 0.000 0.467 206 I N 2.372 122.824 120.570 -0.197 0.000 2.533 206 I HA 0.547 4.717 4.170 -0.001 0.000 0.290 206 I C -0.278 175.756 176.117 -0.138 0.000 1.056 206 I CA -0.794 60.418 61.300 -0.147 0.000 1.057 206 I CB 2.593 40.508 38.000 -0.142 0.000 1.240 206 I HN 1.046 nan 8.210 nan 0.000 0.423 207 T N 1.490 115.996 114.554 -0.081 0.000 2.909 207 T HA 0.945 5.294 4.350 -0.001 0.000 0.299 207 T C -0.408 174.274 174.700 -0.030 0.000 1.073 207 T CA -0.757 61.308 62.100 -0.059 0.000 0.999 207 T CB 2.436 71.283 68.868 -0.035 0.000 1.098 207 T HN 1.083 nan 8.240 nan 0.000 0.477 208 G N 1.151 109.940 108.800 -0.017 0.000 2.324 208 G HA2 0.418 4.377 3.960 -0.001 0.000 0.293 208 G HA3 0.418 4.377 3.960 -0.001 0.000 0.293 208 G C -1.732 173.171 174.900 0.005 0.000 1.297 208 G CA -1.251 43.844 45.100 -0.007 0.000 0.853 208 G HN 0.820 nan 8.290 nan 0.000 0.535 209 R N -0.033 120.471 120.500 0.006 0.000 2.340 209 R HA 0.439 4.778 4.340 -0.001 0.000 0.300 209 R C 1.667 177.977 176.300 0.017 0.000 1.069 209 R CA 0.270 56.377 56.100 0.013 0.000 0.984 209 R CB 1.372 31.677 30.300 0.009 0.000 1.003 209 R HN 0.720 nan 8.270 nan 0.000 0.459 210 G N 1.006 109.822 108.800 0.026 0.000 2.442 210 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.219 210 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.219 210 G C 1.391 176.306 174.900 0.026 0.000 1.141 210 G CA 1.022 46.141 45.100 0.031 0.000 0.763 210 G HN 0.669 nan 8.290 nan 0.000 0.554 211 S N -0.082 115.628 115.700 0.017 0.000 2.419 211 S HA -0.051 4.418 4.470 -0.001 0.000 0.233 211 S C 1.944 176.549 174.600 0.008 0.000 1.016 211 S CA 1.633 59.840 58.200 0.012 0.000 0.974 211 S CB -0.012 63.192 63.200 0.007 0.000 0.786 211 S HN 0.624 nan 8.310 nan 0.000 0.492 212 E N 1.180 121.382 120.200 0.003 0.000 2.162 212 E HA 0.149 4.498 4.350 -0.001 0.000 0.193 212 E C 1.785 178.376 176.600 -0.016 0.000 0.953 212 E CA 0.857 57.246 56.400 -0.017 0.000 0.849 212 E CB 0.108 29.791 29.700 -0.029 0.000 0.810 212 E HN 0.797 nan 8.360 nan 0.000 0.470 213 I N -3.814 116.767 120.570 0.018 0.000 4.240 213 I HA 0.492 4.661 4.170 -0.001 0.000 0.331 213 I C 1.749 177.940 176.117 0.124 0.000 1.381 213 I CA 0.057 61.401 61.300 0.074 0.000 1.136 213 I CB 0.543 38.569 38.000 0.044 0.000 1.137 213 I HN 0.048 nan 8.210 nan 0.000 0.411 214 G N 2.305 111.153 108.800 0.079 0.000 2.672 214 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.218 214 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.218 214 G C 1.106 176.051 174.900 0.074 0.000 1.238 214 G CA 1.834 46.974 45.100 0.066 0.000 0.791 214 G HN 0.387 nan 8.290 nan 0.000 0.606 215 D N -0.955 119.491 120.400 0.077 0.000 2.178 215 D HA -0.060 4.579 4.640 -0.001 0.000 0.202 215 D C 1.975 178.339 176.300 0.107 0.000 0.974 215 D CA 0.558 54.596 54.000 0.063 0.000 0.841 215 D CB -0.299 40.533 40.800 0.052 0.000 0.953 215 D HN 0.364 nan 8.370 nan 0.000 0.478 216 Y N 1.645 121.972 120.300 0.045 0.000 2.081 216 Y HA -0.215 4.335 4.550 -0.000 0.000 0.280 216 Y C 2.276 178.273 175.900 0.162 0.000 1.163 216 Y CA 1.341 59.492 58.100 0.086 0.000 1.135 216 Y CB -0.410 38.093 38.460 0.071 0.000 0.970 216 Y HN -0.091 nan 8.280 nan 0.000 0.498 217 I N -1.198 119.508 120.570 0.226 0.000 2.264 217 I HA -0.336 3.833 4.170 -0.001 0.000 0.248 217 I C 2.015 178.231 176.117 0.166 0.000 1.111 217 I CA 1.383 62.821 61.300 0.230 0.000 1.382 217 I CB -0.406 37.705 38.000 0.185 0.000 1.060 217 I HN 0.127 nan 8.210 nan 0.000 0.418 218 V N 0.101 120.057 119.914 0.069 0.000 2.500 218 V HA -0.140 3.980 4.120 -0.001 0.000 0.243 218 V C 2.169 178.248 176.094 -0.026 0.000 1.039 218 V CA 1.329 63.634 62.300 0.007 0.000 1.053 218 V CB -0.527 31.275 31.823 -0.034 0.000 0.695 218 V HN 0.369 nan 8.190 nan 0.000 0.463 219 E N -0.908 119.267 120.200 -0.042 0.000 2.204 219 E HA -0.152 4.197 4.350 -0.001 0.000 0.194 219 E C 0.975 177.509 176.600 -0.110 0.000 0.989 219 E CA 0.184 56.536 56.400 -0.080 0.000 0.824 219 E CB -0.144 29.505 29.700 -0.084 0.000 0.756 219 E HN 0.555 nan 8.360 nan 0.000 0.477 220 H N 1.288 120.216 119.070 -0.235 0.000 3.140 220 H HA -0.079 4.476 4.556 -0.002 0.000 0.316 220 H C 0.778 175.993 175.328 -0.188 0.000 0.986 220 H CA 0.723 56.627 56.048 -0.241 0.000 1.397 220 H CB 0.913 30.600 29.762 -0.125 0.000 1.377 220 H HN 0.083 nan 8.280 nan 0.000 0.585 221 Q N 3.751 123.489 119.800 -0.102 0.000 2.291 221 Q HA 0.005 4.345 4.340 -0.001 0.000 0.205 221 Q C 2.203 178.226 176.000 0.037 0.000 0.970 221 Q CA 1.260 57.038 55.803 -0.041 0.000 0.876 221 Q CB 0.090 28.766 28.738 -0.102 0.000 0.935 221 Q HN 0.695 nan 8.270 nan 0.000 0.455 222 A N 0.178 123.119 122.820 0.203 0.000 2.014 222 A HA 0.027 4.346 4.320 -0.001 0.000 0.218 222 A C 0.778 178.227 177.584 -0.224 0.000 1.163 222 A CA 0.178 52.195 52.037 -0.033 0.000 0.652 222 A CB -0.117 18.831 19.000 -0.086 0.000 0.808 222 A HN 0.169 nan 8.150 nan 0.000 0.449 223 V N 1.488 121.212 119.914 -0.316 0.000 2.521 223 V HA 0.006 4.125 4.120 -0.001 0.000 0.286 223 V C 0.653 176.681 176.094 -0.111 0.000 1.034 223 V CA 0.582 62.705 62.300 -0.295 0.000 1.045 223 V CB 0.502 32.147 31.823 -0.297 0.000 0.974 223 V HN 0.592 nan 8.190 nan 0.000 0.480 224 N N 2.980 121.655 118.700 -0.042 0.000 2.322 224 N HA 0.279 5.018 4.740 -0.001 0.000 0.181 224 N C -0.517 175.080 175.510 0.144 0.000 1.088 224 N CA 0.109 53.182 53.050 0.037 0.000 0.885 224 N CB 0.602 39.119 38.487 0.049 0.000 1.013 224 N HN 0.589 nan 8.380 nan 0.000 0.472 225 F N 0.585 120.512 119.950 -0.038 0.000 2.635 225 F HA 0.447 4.973 4.527 -0.001 0.000 0.314 225 F C -2.052 173.752 175.800 0.006 0.000 1.119 225 F CA -1.064 56.933 58.000 -0.004 0.000 1.000 225 F CB 1.202 40.212 39.000 0.016 0.000 1.278 225 F HN -0.290 nan 8.300 nan 0.000 0.446 226 I N 4.621 125.157 120.570 -0.056 0.000 2.382 226 I HA 0.320 4.489 4.170 -0.001 0.000 0.285 226 I C -0.685 175.530 176.117 0.164 0.000 1.007 226 I CA -0.232 61.116 61.300 0.080 0.000 1.142 226 I CB 1.682 39.669 38.000 -0.021 0.000 1.289 226 I HN 0.543 nan 8.210 nan 0.000 0.453 227 N N 6.360 125.290 118.700 0.383 0.000 2.501 227 N HA 0.506 5.246 4.740 -0.001 0.000 0.245 227 N C -1.476 174.250 175.510 0.359 0.000 0.974 227 N CA -0.454 52.842 53.050 0.410 0.000 0.941 227 N CB 0.900 39.629 38.487 0.402 0.000 1.122 227 N HN 0.459 nan 8.380 nan 0.000 0.507 228 F N 2.401 122.442 119.950 0.152 0.000 2.565 228 F HA 0.528 5.054 4.527 -0.001 0.000 0.313 228 F C -1.104 174.775 175.800 0.131 0.000 1.091 228 F CA -0.325 57.754 58.000 0.132 0.000 0.915 228 F CB 2.062 41.118 39.000 0.094 0.000 1.208 228 F HN 0.125 nan 8.300 nan 0.000 0.453 229 T N 4.078 118.110 114.554 -0.869 0.000 2.881 229 T HA 0.784 5.133 4.350 -0.001 0.000 0.291 229 T C -0.259 173.747 174.700 -1.158 0.000 0.990 229 T CA -0.294 61.396 62.100 -0.683 0.000 0.976 229 T CB 1.175 69.913 68.868 -0.215 0.000 0.970 229 T HN 1.136 nan 8.240 nan 0.000 0.438 230 G N 1.546 109.876 108.800 -0.782 0.000 2.392 230 G HA2 0.438 4.397 3.960 -0.001 0.000 0.260 230 G HA3 0.438 4.397 3.960 -0.001 0.000 0.260 230 G C -0.959 173.979 174.900 0.063 0.000 1.226 230 G CA -0.783 44.125 45.100 -0.320 0.000 0.913 230 G HN 0.611 nan 8.290 nan 0.000 0.483 231 S N -0.033 115.785 115.700 0.197 0.000 2.579 231 S HA 0.376 4.846 4.470 -0.001 0.000 0.275 231 S C 1.659 176.381 174.600 0.204 0.000 1.345 231 S CA 0.470 58.747 58.200 0.128 0.000 1.031 231 S CB 1.321 64.561 63.200 0.067 0.000 0.892 231 S HN 0.644 nan 8.310 nan 0.000 0.529 232 T N 2.889 117.530 114.554 0.145 0.000 2.788 232 T HA -0.079 4.270 4.350 -0.001 0.000 0.268 232 T C 2.128 176.878 174.700 0.083 0.000 1.044 232 T CA 1.402 63.587 62.100 0.142 0.000 1.139 232 T CB -0.657 68.303 68.868 0.154 0.000 0.867 232 T HN 0.792 nan 8.240 nan 0.000 0.454 233 G N 1.477 110.311 108.800 0.056 0.000 2.421 233 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.216 233 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.216 233 G C 1.402 176.298 174.900 -0.006 0.000 1.171 233 G CA 0.666 45.776 45.100 0.016 0.000 0.775 233 G HN 0.429 nan 8.290 nan 0.000 0.543 234 I N 1.858 122.431 120.570 0.006 0.000 2.394 234 I HA 0.038 4.207 4.170 -0.001 0.000 0.251 234 I C 2.964 178.952 176.117 -0.215 0.000 1.136 234 I CA 1.022 62.264 61.300 -0.096 0.000 1.425 234 I CB -0.720 37.245 38.000 -0.058 0.000 1.079 234 I HN 0.167 nan 8.210 nan 0.000 0.425 235 G N 0.051 108.814 108.800 -0.062 0.000 2.418 235 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.217 235 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.217 235 G C 1.556 176.420 174.900 -0.060 0.000 1.158 235 G CA 0.411 45.487 45.100 -0.040 0.000 0.771 235 G HN 0.350 nan 8.290 nan 0.000 0.545 236 E N 0.659 120.839 120.200 -0.033 0.000 2.118 236 E HA -0.114 4.235 4.350 -0.001 0.000 0.195 236 E C 2.675 179.237 176.600 -0.063 0.000 0.992 236 E CA 0.638 57.015 56.400 -0.038 0.000 0.804 236 E CB -0.224 29.459 29.700 -0.028 0.000 0.741 236 E HN 0.417 nan 8.360 nan 0.000 0.458 237 R N 0.322 120.773 120.500 -0.082 0.000 2.081 237 R HA -0.032 4.307 4.340 -0.001 0.000 0.235 237 R C 2.567 178.800 176.300 -0.111 0.000 1.131 237 R CA 0.950 56.996 56.100 -0.090 0.000 0.960 237 R CB -0.292 29.951 30.300 -0.095 0.000 0.856 237 R HN 0.187 nan 8.270 nan 0.000 0.436 238 I N 0.005 120.478 120.570 -0.163 0.000 2.315 238 I HA -0.159 4.010 4.170 -0.001 0.000 0.248 238 I C 2.516 178.563 176.117 -0.117 0.000 1.117 238 I CA 1.284 62.483 61.300 -0.169 0.000 1.404 238 I CB -0.649 37.194 38.000 -0.263 0.000 1.071 238 I HN 0.317 nan 8.210 nan 0.000 0.419 239 G N 0.869 109.612 108.800 -0.095 0.000 2.440 239 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.218 239 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.218 239 G C 1.725 176.584 174.900 -0.068 0.000 1.154 239 G CA 0.908 45.964 45.100 -0.073 0.000 0.767 239 G HN 0.241 nan 8.290 nan 0.000 0.552 240 K N -0.254 120.107 120.400 -0.064 0.000 2.021 240 K HA 0.254 4.573 4.320 -0.001 0.000 0.205 240 K C 2.632 179.197 176.600 -0.058 0.000 1.047 240 K CA 0.695 56.949 56.287 -0.055 0.000 0.943 240 K CB -0.267 32.204 32.500 -0.048 0.000 0.725 240 K HN 0.216 nan 8.250 nan 0.000 0.439 241 M N 0.050 119.610 119.600 -0.065 0.000 2.346 241 M HA -0.135 4.344 4.480 -0.001 0.000 0.263 241 M C 1.992 178.250 176.300 -0.070 0.000 1.064 241 M CA 1.395 56.657 55.300 -0.064 0.000 1.083 241 M CB -0.253 32.307 32.600 -0.068 0.000 1.399 241 M HN 0.193 nan 8.290 nan 0.000 0.435 242 A N 0.168 122.940 122.820 -0.080 0.000 2.014 242 A HA 0.255 4.575 4.320 -0.001 0.000 0.218 242 A C 1.841 179.380 177.584 -0.075 0.000 1.163 242 A CA 1.407 53.390 52.037 -0.089 0.000 0.652 242 A CB -0.823 18.109 19.000 -0.114 0.000 0.808 242 A HN 0.587 nan 8.150 nan 0.000 0.449 243 G N -0.607 108.155 108.800 -0.064 0.000 2.687 243 G HA2 -0.397 3.562 3.960 -0.001 0.000 0.303 243 G HA3 -0.397 3.562 3.960 -0.001 0.000 0.303 243 G C 0.881 175.750 174.900 -0.051 0.000 1.209 243 G CA 0.792 45.861 45.100 -0.052 0.000 0.968 243 G HN 0.531 nan 8.290 nan 0.000 0.549 244 M N 1.087 120.659 119.600 -0.047 0.000 2.333 244 M HA 0.271 4.750 4.480 -0.001 0.000 0.257 244 M C 1.054 177.325 176.300 -0.048 0.000 1.078 244 M CA -0.059 55.216 55.300 -0.041 0.000 1.005 244 M CB 0.581 33.164 32.600 -0.029 0.000 1.444 244 M HN 0.244 nan 8.290 nan 0.000 0.496 245 R N 2.728 123.189 120.500 -0.064 0.000 2.543 245 R HA 0.194 4.533 4.340 -0.001 0.000 0.277 245 R C -2.179 174.035 176.300 -0.142 0.000 1.074 245 R CA -1.347 54.707 56.100 -0.078 0.000 1.076 245 R CB -0.059 30.193 30.300 -0.080 0.000 0.993 245 R HN -0.011 nan 8.270 nan 0.000 0.459 246 P HA 0.054 nan 4.420 nan 0.000 0.268 246 P C -0.552 176.232 177.300 -0.860 0.000 1.204 246 P CA 0.320 63.233 63.100 -0.312 0.000 0.768 246 P CB 0.568 32.245 31.700 -0.038 0.000 0.842 247 I N -1.183 118.931 120.570 -0.760 0.000 3.095 247 I HA 0.619 4.789 4.170 -0.001 0.000 0.310 247 I C -0.833 175.046 176.117 -0.395 0.000 1.196 247 I CA -1.712 59.125 61.300 -0.772 0.000 0.985 247 I CB 2.515 40.325 38.000 -0.317 0.000 1.250 247 I HN 0.112 nan 8.210 nan 0.000 0.446 248 M N 4.156 123.693 119.600 -0.105 0.000 2.213 248 M HA 0.544 5.023 4.480 -0.001 0.000 0.286 248 M C -1.647 174.759 176.300 0.177 0.000 1.008 248 M CA -0.343 55.052 55.300 0.158 0.000 0.937 248 M CB 2.456 35.287 32.600 0.385 0.000 1.600 248 M HN 0.492 nan 8.290 nan 0.000 0.450 249 L N 3.024 124.338 121.223 0.152 0.000 2.362 249 L HA 0.535 4.874 4.340 -0.001 0.000 0.275 249 L C -0.377 176.589 176.870 0.161 0.000 0.998 249 L CA -0.576 54.386 54.840 0.204 0.000 0.820 249 L CB 2.195 44.364 42.059 0.182 0.000 1.270 249 L HN 0.642 nan 8.230 nan 0.000 0.415 250 E N 4.846 125.143 120.200 0.162 0.000 2.207 250 E HA 0.476 4.825 4.350 -0.001 0.000 0.250 250 E C -0.792 175.874 176.600 0.110 0.000 0.890 250 E CA -0.271 56.209 56.400 0.133 0.000 0.749 250 E CB 1.772 31.572 29.700 0.167 0.000 1.193 250 E HN 0.455 nan 8.360 nan 0.000 0.423 251 L N 0.455 121.757 121.223 0.132 0.000 2.849 251 L HA 0.573 4.913 4.340 -0.001 0.000 0.230 251 L C 1.289 178.234 176.870 0.125 0.000 1.589 251 L CA -1.111 53.817 54.840 0.147 0.000 1.664 251 L CB -0.087 42.087 42.059 0.191 0.000 2.392 251 L HN 0.461 nan 8.230 nan 0.000 0.586 252 G N -1.246 107.649 108.800 0.159 0.000 2.785 252 G HA2 0.410 4.369 3.960 -0.001 0.000 0.256 252 G HA3 0.410 4.369 3.960 -0.001 0.000 0.256 252 G C -0.325 174.478 174.900 -0.161 0.000 1.248 252 G CA 0.417 45.497 45.100 -0.033 0.000 0.914 252 G HN 0.829 nan 8.290 nan 0.000 0.580 253 G N -1.590 106.887 108.800 -0.538 0.000 2.732 253 G HA2 0.497 4.456 3.960 -0.001 0.000 0.296 253 G HA3 0.497 4.456 3.960 -0.001 0.000 0.296 253 G C -1.007 173.660 174.900 -0.388 0.000 1.448 253 G CA -0.554 44.360 45.100 -0.310 0.000 0.911 253 G HN 0.626 nan 8.290 nan 0.000 0.528 254 K N 1.336 121.658 120.400 -0.130 0.000 3.350 254 K HA 0.284 4.603 4.320 -0.001 0.000 0.181 254 K C -0.576 176.057 176.600 0.055 0.000 1.064 254 K CA -0.536 55.746 56.287 -0.009 0.000 0.839 254 K CB -0.020 32.580 32.500 0.166 0.000 0.819 254 K HN 0.422 nan 8.250 nan 0.000 0.523 255 D N 1.375 121.795 120.400 0.034 0.000 2.581 255 D HA -0.066 4.573 4.640 -0.001 0.000 0.238 255 D C -0.071 176.252 176.300 0.039 0.000 1.145 255 D CA 0.723 54.751 54.000 0.047 0.000 0.866 255 D CB 0.686 41.513 40.800 0.045 0.000 1.151 255 D HN 0.449 nan 8.370 nan 0.000 0.500 256 S N 0.580 116.308 115.700 0.047 0.000 2.585 256 S HA 0.687 5.156 4.470 -0.001 0.000 0.277 256 S C -0.219 174.417 174.600 0.060 0.000 1.241 256 S CA -1.087 57.136 58.200 0.039 0.000 1.041 256 S CB 1.992 65.213 63.200 0.035 0.000 0.987 256 S HN 0.443 nan 8.310 nan 0.000 0.512 257 A N 3.470 126.340 122.820 0.084 0.000 2.316 257 A HA 0.600 4.919 4.320 -0.001 0.000 0.324 257 A C -0.195 177.487 177.584 0.164 0.000 1.375 257 A CA -0.810 51.333 52.037 0.177 0.000 0.882 257 A CB -0.192 18.949 19.000 0.235 0.000 1.152 257 A HN 0.885 nan 8.150 nan 0.000 0.512 258 I N 3.157 123.811 120.570 0.141 0.000 2.337 258 I HA 0.209 4.379 4.170 -0.001 0.000 0.291 258 I C -0.520 175.708 176.117 0.184 0.000 1.046 258 I CA -0.281 61.084 61.300 0.108 0.000 1.324 258 I CB 1.360 39.385 38.000 0.042 0.000 1.409 258 I HN 0.281 nan 8.210 nan 0.000 0.494 259 V N 7.831 127.832 119.914 0.146 0.000 2.357 259 V HA 0.386 4.505 4.120 -0.001 0.000 0.284 259 V C 0.347 176.494 176.094 0.089 0.000 1.018 259 V CA -0.546 61.842 62.300 0.147 0.000 0.841 259 V CB 1.222 33.087 31.823 0.069 0.000 0.991 259 V HN 0.520 nan 8.190 nan 0.000 0.437 260 L N 2.976 124.256 121.223 0.095 0.000 2.448 260 L HA 0.461 4.800 4.340 -0.001 0.000 0.258 260 L C 1.532 178.436 176.870 0.057 0.000 1.104 260 L CA -0.558 54.320 54.840 0.063 0.000 0.800 260 L CB 0.901 42.993 42.059 0.056 0.000 1.241 260 L HN 0.595 nan 8.230 nan 0.000 0.472 261 E N 0.459 120.686 120.200 0.044 0.000 2.265 261 E HA -0.195 4.154 4.350 -0.001 0.000 0.196 261 E C 0.458 177.084 176.600 0.044 0.000 0.996 261 E CA 1.176 57.599 56.400 0.038 0.000 0.832 261 E CB 0.001 29.719 29.700 0.031 0.000 0.756 261 E HN 0.630 nan 8.360 nan 0.000 0.491 262 D N 0.212 120.645 120.400 0.054 0.000 2.342 262 D HA 0.095 4.734 4.640 -0.001 0.000 0.221 262 D C 0.200 176.547 176.300 0.078 0.000 1.101 262 D CA -0.174 53.863 54.000 0.061 0.000 0.837 262 D CB -0.051 40.787 40.800 0.064 0.000 0.938 262 D HN -0.016 nan 8.370 nan 0.000 0.508 263 A N 0.571 123.442 122.820 0.085 0.000 2.407 263 A HA 0.202 4.521 4.320 -0.001 0.000 0.248 263 A C 0.178 177.812 177.584 0.083 0.000 1.082 263 A CA -0.433 51.673 52.037 0.115 0.000 0.785 263 A CB 0.382 19.467 19.000 0.142 0.000 1.020 263 A HN 0.110 nan 8.150 nan 0.000 0.489 264 D N 2.445 122.906 120.400 0.101 0.000 2.383 264 D HA 0.148 4.788 4.640 -0.001 0.000 0.245 264 D C 1.091 177.403 176.300 0.019 0.000 1.263 264 D CA 0.001 54.041 54.000 0.066 0.000 0.936 264 D CB 0.094 40.948 40.800 0.089 0.000 1.053 264 D HN 0.460 nan 8.370 nan 0.000 0.507 265 L N 2.698 123.919 121.223 -0.004 0.000 2.079 265 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 265 L C 2.146 178.978 176.870 -0.063 0.000 1.081 265 L CA 1.074 55.887 54.840 -0.045 0.000 0.752 265 L CB -0.269 41.773 42.059 -0.028 0.000 0.896 265 L HN 0.389 nan 8.230 nan 0.000 0.433 266 E N 0.853 121.034 120.200 -0.032 0.000 2.072 266 E HA -0.215 4.135 4.350 -0.001 0.000 0.190 266 E C 2.139 178.716 176.600 -0.038 0.000 0.982 266 E CA 1.054 57.436 56.400 -0.031 0.000 0.803 266 E CB -0.234 29.460 29.700 -0.009 0.000 0.755 266 E HN 0.400 nan 8.360 nan 0.000 0.453 267 L N -0.055 121.159 121.223 -0.016 0.000 2.046 267 L HA -0.157 4.183 4.340 -0.001 0.000 0.208 267 L C 2.106 178.930 176.870 -0.076 0.000 1.077 267 L CA 1.925 56.770 54.840 0.009 0.000 0.747 267 L CB -0.601 41.507 42.059 0.082 0.000 0.896 267 L HN 0.173 nan 8.230 nan 0.000 0.432 268 T N 0.226 114.646 114.554 -0.224 0.000 2.652 268 T HA -0.210 4.139 4.350 -0.001 0.000 0.267 268 T C 1.929 176.334 174.700 -0.491 0.000 1.039 268 T CA 1.521 63.191 62.100 -0.717 0.000 1.153 268 T CB -0.500 67.959 68.868 -0.682 0.000 0.863 268 T HN 0.587 nan 8.240 nan 0.000 0.428 269 A N 1.738 124.406 122.820 -0.253 0.000 1.883 269 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 269 A C 2.250 179.783 177.584 -0.086 0.000 1.186 269 A CA 1.920 53.871 52.037 -0.143 0.000 0.624 269 A CB -0.514 18.434 19.000 -0.086 0.000 0.822 269 A HN 0.512 nan 8.150 nan 0.000 0.444 270 K N -0.319 120.042 120.400 -0.064 0.000 2.026 270 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 270 K C 1.941 178.543 176.600 0.003 0.000 1.048 270 K CA 1.382 57.659 56.287 -0.017 0.000 0.929 270 K CB -0.264 32.236 32.500 -0.001 0.000 0.713 270 K HN 0.447 nan 8.250 nan 0.000 0.439 271 N N 1.050 119.746 118.700 -0.007 0.000 2.120 271 N HA -0.123 4.616 4.740 -0.001 0.000 0.188 271 N C 1.928 177.469 175.510 0.051 0.000 1.024 271 N CA 1.198 54.284 53.050 0.061 0.000 0.852 271 N CB -0.114 38.493 38.487 0.201 0.000 1.003 271 N HN 0.156 nan 8.380 nan 0.000 0.424 272 I N 1.223 121.776 120.570 -0.029 0.000 2.226 272 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 272 I C 2.120 178.278 176.117 0.068 0.000 1.100 272 I CA 0.695 61.995 61.300 -0.001 0.000 1.374 272 I CB -0.132 37.828 38.000 -0.068 0.000 1.057 272 I HN 0.084 nan 8.210 nan 0.000 0.413 273 I N 1.032 121.664 120.570 0.104 0.000 2.179 273 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 273 I C 2.861 179.117 176.117 0.231 0.000 1.088 273 I CA 1.810 63.250 61.300 0.232 0.000 1.357 273 I CB -1.427 36.642 38.000 0.115 0.000 1.051 273 I HN 0.183 nan 8.210 nan 0.000 0.409 274 A N 0.709 123.601 122.820 0.120 0.000 1.877 274 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 274 A C 2.475 180.105 177.584 0.077 0.000 1.186 274 A CA 1.925 54.019 52.037 0.095 0.000 0.620 274 A CB -1.315 17.720 19.000 0.059 0.000 0.822 274 A HN 0.438 nan 8.150 nan 0.000 0.443 275 G N -0.969 107.862 108.800 0.051 0.000 2.403 275 G HA2 0.120 4.079 3.960 -0.001 0.000 0.216 275 G HA3 0.120 4.079 3.960 -0.001 0.000 0.216 275 G C 1.646 176.522 174.900 -0.040 0.000 1.154 275 G CA 1.219 46.326 45.100 0.012 0.000 0.784 275 G HN 0.765 nan 8.290 nan 0.000 0.538 276 A N 0.045 122.811 122.820 -0.090 0.000 1.930 276 A HA 0.354 4.673 4.320 -0.001 0.000 0.215 276 A C 1.797 179.083 177.584 -0.496 0.000 1.176 276 A CA 0.723 52.563 52.037 -0.328 0.000 0.632 276 A CB -0.234 18.472 19.000 -0.490 0.000 0.819 276 A HN 0.286 nan 8.150 nan 0.000 0.445 277 F N 0.251 120.197 119.950 -0.007 0.000 2.695 277 F HA 0.288 4.814 4.527 -0.001 0.000 0.303 277 F C 1.622 177.427 175.800 0.008 0.000 1.091 277 F CA -0.384 57.612 58.000 -0.007 0.000 1.300 277 F CB -0.147 38.850 39.000 -0.006 0.000 1.071 277 F HN 0.176 nan 8.300 nan 0.000 0.578 278 G N -0.654 108.220 108.800 0.124 0.000 2.305 278 G HA2 -0.006 3.953 3.960 -0.001 0.000 0.243 278 G HA3 -0.006 3.953 3.960 -0.001 0.000 0.243 278 G C -0.042 174.953 174.900 0.159 0.000 1.288 278 G CA 0.012 45.186 45.100 0.124 0.000 0.901 278 G HN 0.398 nan 8.290 nan 0.000 0.516 279 Y N 1.777 122.076 120.300 -0.003 0.000 3.491 279 Y HA -0.330 4.219 4.550 -0.001 0.000 0.215 279 Y C 1.332 177.210 175.900 -0.037 0.000 1.219 279 Y CA 0.674 58.751 58.100 -0.037 0.000 1.485 279 Y CB -1.893 36.507 38.460 -0.100 0.000 1.450 279 Y HN 1.150 nan 8.280 nan 0.000 0.603 280 S N -1.746 114.017 115.700 0.105 0.000 3.587 280 S HA -0.118 4.351 4.470 -0.001 0.000 0.337 280 S C 1.524 176.074 174.600 -0.083 0.000 1.119 280 S CA 1.534 59.758 58.200 0.040 0.000 0.976 280 S CB -1.676 61.530 63.200 0.010 0.000 0.922 280 S HN 2.359 nan 8.310 nan 0.000 0.503 281 G N 0.155 108.875 108.800 -0.134 0.000 2.162 281 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 281 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 281 G C -0.023 174.568 174.900 -0.515 0.000 0.976 281 G CA 0.495 45.439 45.100 -0.259 0.000 0.655 281 G HN 0.693 nan 8.290 nan 0.000 0.533 282 Q N 0.193 119.587 119.800 -0.678 0.000 2.938 282 Q HA 0.289 4.628 4.340 -0.001 0.000 0.343 282 Q C 0.671 175.985 176.000 -1.143 0.000 1.185 282 Q CA 0.191 55.217 55.803 -1.296 0.000 0.939 282 Q CB 0.149 28.261 28.738 -1.043 0.000 1.480 282 Q HN 0.516 nan 8.270 nan 0.000 0.442 283 R N -0.858 119.146 120.500 -0.827 0.000 2.628 283 R HA 0.295 4.634 4.340 -0.001 0.000 0.288 283 R C 0.089 176.394 176.300 0.007 0.000 0.980 283 R CA -0.632 55.353 56.100 -0.191 0.000 0.891 283 R CB 1.226 31.529 30.300 0.005 0.000 1.188 283 R HN 0.220 nan 8.270 nan 0.000 0.450 284 C N 0.459 119.906 119.300 0.245 0.000 2.462 284 C HA -0.039 4.420 4.460 -0.001 0.000 0.278 284 C C 1.161 176.245 174.990 0.156 0.000 1.253 284 C CA 0.742 59.920 59.018 0.266 0.000 1.713 284 C CB -0.215 27.680 27.740 0.258 0.000 2.049 284 C HN 0.668 nan 8.230 nan 0.000 0.477 285 T N 1.889 116.532 114.554 0.147 0.000 2.863 285 T HA 0.568 4.918 4.350 -0.001 0.000 0.299 285 T C -0.210 174.518 174.700 0.048 0.000 0.973 285 T CA 0.435 62.612 62.100 0.129 0.000 0.994 285 T CB 0.054 69.025 68.868 0.172 0.000 0.961 285 T HN 0.590 nan 8.240 nan 0.000 0.552 286 A N 2.726 125.563 122.820 0.027 0.000 2.594 286 A HA 0.578 4.898 4.320 -0.001 0.000 0.296 286 A C -0.568 177.004 177.584 -0.021 0.000 1.056 286 A CA -0.794 51.234 52.037 -0.016 0.000 0.693 286 A CB 0.978 19.944 19.000 -0.057 0.000 1.278 286 A HN 0.476 nan 8.150 nan 0.000 0.408 287 V N 3.049 122.947 119.914 -0.027 0.000 2.434 287 V HA 0.052 4.171 4.120 -0.001 0.000 0.281 287 V C 0.983 177.035 176.094 -0.071 0.000 1.005 287 V CA 0.987 63.276 62.300 -0.019 0.000 1.089 287 V CB 0.123 31.947 31.823 0.002 0.000 0.978 287 V HN 0.881 nan 8.190 nan 0.000 0.474 288 K N 5.010 125.381 120.400 -0.047 0.000 2.374 288 K HA 0.265 4.584 4.320 -0.001 0.000 0.202 288 K C 0.303 176.868 176.600 -0.058 0.000 1.040 288 K CA -0.137 56.112 56.287 -0.064 0.000 1.085 288 K CB 0.617 33.094 32.500 -0.038 0.000 0.873 288 K HN 0.793 nan 8.250 nan 0.000 0.539 289 R N -0.734 119.739 120.500 -0.044 0.000 2.633 289 R HA 0.296 4.635 4.340 -0.001 0.000 0.256 289 R C -1.417 174.867 176.300 -0.026 0.000 1.131 289 R CA -0.745 55.322 56.100 -0.055 0.000 0.994 289 R CB 0.926 31.170 30.300 -0.094 0.000 1.261 289 R HN -0.243 nan 8.270 nan 0.000 0.446 290 V N 4.418 124.317 119.914 -0.024 0.000 2.347 290 V HA 0.348 4.467 4.120 -0.001 0.000 0.280 290 V C 0.014 176.103 176.094 -0.008 0.000 1.021 290 V CA -0.677 61.623 62.300 -0.000 0.000 0.847 290 V CB 1.400 33.221 31.823 -0.003 0.000 0.990 290 V HN 0.578 nan 8.190 nan 0.000 0.444 291 L N 6.243 127.472 121.223 0.010 0.000 2.321 291 L HA 0.526 4.865 4.340 -0.001 0.000 0.272 291 L C -0.278 176.606 176.870 0.023 0.000 1.050 291 L CA -0.311 54.532 54.840 0.005 0.000 0.893 291 L CB 1.287 43.350 42.059 0.007 0.000 1.272 291 L HN 0.462 nan 8.230 nan 0.000 0.435 292 V N 4.556 124.478 119.914 0.014 0.000 2.547 292 V HA 0.444 4.563 4.120 -0.001 0.000 0.299 292 V C 0.476 176.580 176.094 0.016 0.000 1.040 292 V CA -0.684 61.627 62.300 0.018 0.000 0.913 292 V CB 1.904 33.731 31.823 0.007 0.000 0.992 292 V HN 0.551 nan 8.190 nan 0.000 0.449 293 M N 3.979 123.592 119.600 0.022 0.000 2.252 293 M HA 0.116 4.596 4.480 -0.001 0.000 0.348 293 M C 1.254 177.563 176.300 0.015 0.000 1.334 293 M CA 0.429 55.741 55.300 0.020 0.000 1.071 293 M CB 0.377 32.992 32.600 0.024 0.000 1.763 293 M HN 0.968 nan 8.290 nan 0.000 0.452 294 E N 2.674 122.881 120.200 0.013 0.000 2.114 294 E HA -0.215 4.134 4.350 -0.001 0.000 0.199 294 E C 1.689 178.295 176.600 0.010 0.000 1.008 294 E CA 2.620 59.026 56.400 0.011 0.000 0.810 294 E CB 0.042 29.748 29.700 0.011 0.000 0.739 294 E HN 0.780 nan 8.360 nan 0.000 0.456 295 S N -0.710 114.997 115.700 0.012 0.000 2.400 295 S HA -0.180 4.289 4.470 -0.001 0.000 0.232 295 S C 1.875 176.482 174.600 0.010 0.000 1.025 295 S CA 1.484 59.691 58.200 0.012 0.000 0.993 295 S CB -0.560 62.648 63.200 0.014 0.000 0.808 295 S HN 0.380 nan 8.310 nan 0.000 0.478 296 V N -2.496 117.424 119.914 0.010 0.000 3.528 296 V HA 0.727 4.846 4.120 -0.001 0.000 0.294 296 V C 2.149 178.244 176.094 0.001 0.000 1.404 296 V CA 0.054 62.358 62.300 0.007 0.000 1.065 296 V CB -0.698 31.131 31.823 0.010 0.000 0.904 296 V HN 0.447 nan 8.190 nan 0.000 0.435 297 A N 1.316 124.137 122.820 0.003 0.000 1.858 297 A HA -0.194 4.125 4.320 -0.001 0.000 0.216 297 A C 1.831 179.414 177.584 -0.001 0.000 1.190 297 A CA 2.409 54.446 52.037 0.001 0.000 0.617 297 A CB -0.811 18.192 19.000 0.004 0.000 0.827 297 A HN 0.518 nan 8.150 nan 0.000 0.443 298 D N -0.728 119.672 120.400 0.001 0.000 2.116 298 D HA -0.180 4.459 4.640 -0.001 0.000 0.193 298 D C 1.922 178.220 176.300 -0.004 0.000 0.998 298 D CA 1.643 55.643 54.000 0.000 0.000 0.836 298 D CB -0.324 40.477 40.800 0.002 0.000 0.951 298 D HN 0.717 nan 8.370 nan 0.000 0.449 299 E N -0.411 119.786 120.200 -0.005 0.000 2.072 299 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 299 E C 2.079 178.669 176.600 -0.016 0.000 0.985 299 E CA 0.400 56.794 56.400 -0.009 0.000 0.801 299 E CB -0.069 29.627 29.700 -0.007 0.000 0.750 299 E HN 0.115 nan 8.360 nan 0.000 0.452 300 L N 0.365 121.576 121.223 -0.020 0.000 2.056 300 L HA -0.134 4.205 4.340 -0.001 0.000 0.207 300 L C 2.244 179.098 176.870 -0.027 0.000 1.078 300 L CA 1.234 56.053 54.840 -0.034 0.000 0.749 300 L CB -0.373 41.660 42.059 -0.044 0.000 0.901 300 L HN 0.014 nan 8.230 nan 0.000 0.433 301 V N -0.088 119.817 119.914 -0.015 0.000 2.332 301 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 301 V C 2.666 178.754 176.094 -0.010 0.000 1.055 301 V CA 1.909 64.205 62.300 -0.006 0.000 1.038 301 V CB -0.660 31.164 31.823 0.003 0.000 0.651 301 V HN 0.582 nan 8.190 nan 0.000 0.450 302 E N 0.695 120.888 120.200 -0.013 0.000 2.077 302 E HA -0.220 4.130 4.350 -0.001 0.000 0.193 302 E C 2.136 178.723 176.600 -0.022 0.000 0.989 302 E CA 1.622 58.012 56.400 -0.016 0.000 0.800 302 E CB -0.280 29.412 29.700 -0.014 0.000 0.746 302 E HN 0.541 nan 8.360 nan 0.000 0.452 303 K N -0.108 120.278 120.400 -0.023 0.000 2.057 303 K HA -0.078 4.241 4.320 -0.001 0.000 0.207 303 K C 2.254 178.836 176.600 -0.030 0.000 1.049 303 K CA 1.609 57.879 56.287 -0.028 0.000 0.931 303 K CB -0.227 32.253 32.500 -0.033 0.000 0.714 303 K HN 0.238 nan 8.250 nan 0.000 0.440 304 I N 0.457 121.012 120.570 -0.024 0.000 2.315 304 I HA -0.240 3.929 4.170 -0.001 0.000 0.248 304 I C 2.666 178.768 176.117 -0.025 0.000 1.117 304 I CA 0.884 62.178 61.300 -0.011 0.000 1.404 304 I CB -0.229 37.781 38.000 0.016 0.000 1.071 304 I HN 0.168 nan 8.210 nan 0.000 0.419 305 R N 1.315 121.798 120.500 -0.027 0.000 2.083 305 R HA -0.212 4.128 4.340 -0.001 0.000 0.237 305 R C 2.151 178.413 176.300 -0.063 0.000 1.137 305 R CA 1.926 57.999 56.100 -0.045 0.000 0.951 305 R CB -0.126 30.152 30.300 -0.036 0.000 0.851 305 R HN 0.412 nan 8.270 nan 0.000 0.434 306 E N 0.105 120.274 120.200 -0.051 0.000 2.118 306 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 306 E C 2.000 178.560 176.600 -0.066 0.000 0.992 306 E CA 1.412 57.781 56.400 -0.053 0.000 0.804 306 E CB 0.025 29.701 29.700 -0.039 0.000 0.741 306 E HN 0.353 nan 8.360 nan 0.000 0.458 307 K N 0.447 120.807 120.400 -0.067 0.000 2.217 307 K HA -0.054 4.265 4.320 -0.001 0.000 0.202 307 K C 2.129 178.646 176.600 -0.138 0.000 1.051 307 K CA 0.682 56.922 56.287 -0.078 0.000 0.952 307 K CB 0.098 32.567 32.500 -0.052 0.000 0.736 307 K HN -0.026 nan 8.250 nan 0.000 0.453 308 V N 1.927 121.732 119.914 -0.182 0.000 2.358 308 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 308 V C 2.079 178.024 176.094 -0.249 0.000 1.047 308 V CA 1.517 63.620 62.300 -0.328 0.000 1.035 308 V CB -0.393 31.232 31.823 -0.331 0.000 0.658 308 V HN 0.287 nan 8.190 nan 0.000 0.452 309 L N 0.156 121.283 121.223 -0.160 0.000 2.265 309 L HA -0.099 4.240 4.340 -0.001 0.000 0.215 309 L C 2.500 179.309 176.870 -0.103 0.000 1.117 309 L CA 1.242 56.010 54.840 -0.120 0.000 0.782 309 L CB -0.679 41.328 42.059 -0.087 0.000 0.914 309 L HN 0.364 nan 8.230 nan 0.000 0.441 310 A N -0.205 122.554 122.820 -0.103 0.000 2.123 310 A HA 0.133 4.453 4.320 -0.001 0.000 0.214 310 A C 1.178 178.713 177.584 -0.082 0.000 1.152 310 A CA 0.002 51.992 52.037 -0.078 0.000 0.728 310 A CB -0.274 18.688 19.000 -0.063 0.000 0.814 310 A HN 0.234 nan 8.150 nan 0.000 0.464 311 L N 1.678 122.828 121.223 -0.121 0.000 2.456 311 L HA 0.156 4.495 4.340 -0.001 0.000 0.272 311 L C 0.929 177.752 176.870 -0.078 0.000 1.189 311 L CA -0.196 54.576 54.840 -0.114 0.000 0.846 311 L CB 0.433 42.373 42.059 -0.199 0.000 1.111 311 L HN 0.366 nan 8.230 nan 0.000 0.475 312 T N 0.709 115.236 114.554 -0.045 0.000 2.909 312 T HA 0.667 5.016 4.350 -0.001 0.000 0.289 312 T C -0.290 174.399 174.700 -0.018 0.000 1.005 312 T CA -0.630 61.454 62.100 -0.026 0.000 1.084 312 T CB 1.241 70.103 68.868 -0.009 0.000 0.975 312 T HN 0.355 nan 8.240 nan 0.000 0.509 313 I N 1.557 122.120 120.570 -0.012 0.000 2.499 313 I HA 0.704 4.873 4.170 -0.001 0.000 0.288 313 I C 0.686 176.809 176.117 0.008 0.000 1.048 313 I CA -0.593 60.706 61.300 -0.001 0.000 1.062 313 I CB 1.778 39.770 38.000 -0.013 0.000 1.238 313 I HN 1.107 nan 8.210 nan 0.000 0.426 314 G N 5.012 113.825 108.800 0.022 0.000 2.441 314 G HA2 0.030 3.990 3.960 -0.001 0.000 0.222 314 G HA3 0.030 3.990 3.960 -0.001 0.000 0.222 314 G C -1.572 173.350 174.900 0.037 0.000 1.254 314 G CA -0.744 44.370 45.100 0.024 0.000 0.959 314 G HN 0.431 nan 8.290 nan 0.000 0.474 315 N N 1.314 120.035 118.700 0.035 0.000 2.513 315 N HA 0.369 5.109 4.740 -0.001 0.000 0.274 315 N C -1.696 173.846 175.510 0.053 0.000 1.189 315 N CA -1.040 52.036 53.050 0.043 0.000 0.975 315 N CB 1.827 40.334 38.487 0.034 0.000 1.157 315 N HN 0.014 nan 8.380 nan 0.000 0.465 316 P HA -0.148 nan 4.420 nan 0.000 0.215 316 P C 1.111 178.462 177.300 0.086 0.000 1.153 316 P CA 1.312 64.459 63.100 0.078 0.000 0.853 316 P CB 0.202 31.952 31.700 0.085 0.000 0.788 317 E N -0.653 119.586 120.200 0.065 0.000 2.515 317 E HA -0.149 4.200 4.350 -0.001 0.000 0.201 317 E C 0.209 176.823 176.600 0.023 0.000 1.071 317 E CA 1.076 57.499 56.400 0.039 0.000 0.880 317 E CB -0.722 28.978 29.700 0.000 0.000 0.828 317 E HN 0.264 nan 8.360 nan 0.000 0.540 318 D N 1.287 121.709 120.400 0.036 0.000 2.431 318 D HA 0.042 4.681 4.640 -0.001 0.000 0.213 318 D C -0.350 175.974 176.300 0.039 0.000 1.130 318 D CA -0.123 53.893 54.000 0.026 0.000 0.834 318 D CB 0.162 40.973 40.800 0.018 0.000 0.985 318 D HN 0.034 nan 8.370 nan 0.000 0.504 319 D N 0.624 121.061 120.400 0.061 0.000 2.751 319 D HA -0.182 4.458 4.640 -0.001 0.000 0.233 319 D C 0.263 176.589 176.300 0.043 0.000 1.149 319 D CA 0.747 54.783 54.000 0.060 0.000 0.682 319 D CB -1.260 39.578 40.800 0.063 0.000 1.068 319 D HN 0.297 nan 8.370 nan 0.000 0.429 320 A N 0.355 123.201 122.820 0.043 0.000 2.483 320 A HA 0.099 4.419 4.320 -0.001 0.000 0.238 320 A C 1.376 178.988 177.584 0.047 0.000 1.070 320 A CA 0.131 52.190 52.037 0.037 0.000 0.770 320 A CB 0.564 19.586 19.000 0.037 0.000 1.008 320 A HN 0.017 nan 8.150 nan 0.000 0.497 321 D N 0.475 120.898 120.400 0.038 0.000 2.097 321 D HA -0.057 4.582 4.640 -0.001 0.000 0.197 321 D C 0.485 176.835 176.300 0.083 0.000 0.984 321 D CA 1.354 55.386 54.000 0.053 0.000 0.826 321 D CB -0.058 40.759 40.800 0.028 0.000 0.973 321 D HN 0.395 nan 8.370 nan 0.000 0.460 322 I N 2.259 122.867 120.570 0.062 0.000 2.307 322 I HA 0.138 4.307 4.170 -0.001 0.000 0.289 322 I C 0.643 176.804 176.117 0.073 0.000 1.021 322 I CA -0.183 61.163 61.300 0.076 0.000 1.224 322 I CB 0.608 38.636 38.000 0.046 0.000 1.376 322 I HN -0.149 nan 8.210 nan 0.000 0.470 323 T N 4.436 119.050 114.554 0.100 0.000 2.949 323 T HA 0.659 5.008 4.350 -0.001 0.000 0.287 323 T C -2.762 171.987 174.700 0.082 0.000 1.034 323 T CA -2.342 59.817 62.100 0.100 0.000 1.018 323 T CB 1.749 70.706 68.868 0.148 0.000 1.135 323 T HN 0.151 nan 8.240 nan 0.000 0.532 324 P HA 0.217 nan 4.420 nan 0.000 0.269 324 P C -0.179 177.150 177.300 0.048 0.000 1.209 324 P CA -0.406 62.726 63.100 0.053 0.000 0.776 324 P CB 0.308 32.037 31.700 0.049 0.000 0.876 325 L N 2.765 124.003 121.223 0.026 0.000 2.472 325 L HA 0.059 4.398 4.340 -0.001 0.000 0.260 325 L C 2.050 178.908 176.870 -0.020 0.000 1.209 325 L CA -0.342 54.500 54.840 0.003 0.000 0.817 325 L CB -0.047 42.023 42.059 0.017 0.000 1.106 325 L HN 0.364 nan 8.230 nan 0.000 0.479 326 I N 0.497 121.013 120.570 -0.089 0.000 2.194 326 I HA -0.247 3.922 4.170 -0.001 0.000 0.246 326 I C 0.586 176.613 176.117 -0.149 0.000 1.093 326 I CA 1.757 62.937 61.300 -0.201 0.000 1.355 326 I CB -0.283 37.292 38.000 -0.709 0.000 1.046 326 I HN 0.911 nan 8.210 nan 0.000 0.413 327 D N -4.611 115.718 120.400 -0.119 0.000 2.643 327 D HA 0.197 4.836 4.640 -0.001 0.000 0.283 327 D C 0.596 176.878 176.300 -0.031 0.000 1.242 327 D CA -0.101 53.857 54.000 -0.070 0.000 0.863 327 D CB 0.320 41.067 40.800 -0.088 0.000 1.382 327 D HN -0.207 nan 8.370 nan 0.000 0.444 328 T N -0.386 114.158 114.554 -0.018 0.000 2.708 328 T HA -0.113 4.236 4.350 -0.001 0.000 0.266 328 T C 1.453 176.163 174.700 0.017 0.000 1.037 328 T CA 1.409 63.510 62.100 0.001 0.000 1.146 328 T CB -0.243 68.623 68.868 -0.003 0.000 0.865 328 T HN 0.368 nan 8.240 nan 0.000 0.435 329 K N 0.992 121.398 120.400 0.010 0.000 2.097 329 K HA -0.043 4.276 4.320 -0.001 0.000 0.206 329 K C 2.768 179.407 176.600 0.066 0.000 1.049 329 K CA 1.272 57.578 56.287 0.031 0.000 0.933 329 K CB -0.174 32.330 32.500 0.006 0.000 0.717 329 K HN 0.182 nan 8.250 nan 0.000 0.442 330 S N 0.922 116.645 115.700 0.039 0.000 2.356 330 S HA -0.153 4.316 4.470 -0.001 0.000 0.223 330 S C 2.148 176.834 174.600 0.145 0.000 1.032 330 S CA 1.307 59.559 58.200 0.086 0.000 1.005 330 S CB -0.215 63.001 63.200 0.026 0.000 0.867 330 S HN 0.446 nan 8.310 nan 0.000 0.449 331 A N 1.856 124.727 122.820 0.086 0.000 1.933 331 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 331 A C 1.769 179.403 177.584 0.084 0.000 1.175 331 A CA 1.651 53.735 52.037 0.079 0.000 0.628 331 A CB -0.613 18.415 19.000 0.047 0.000 0.814 331 A HN 0.347 nan 8.150 nan 0.000 0.444 332 D N -1.610 118.843 120.400 0.088 0.000 2.117 332 D HA -0.155 4.484 4.640 -0.001 0.000 0.197 332 D C 1.669 178.034 176.300 0.107 0.000 0.987 332 D CA 1.543 55.593 54.000 0.082 0.000 0.829 332 D CB -0.490 40.356 40.800 0.077 0.000 0.961 332 D HN 0.654 nan 8.370 nan 0.000 0.460 333 Y N 1.436 121.757 120.300 0.035 0.000 2.145 333 Y HA -0.245 4.304 4.550 -0.001 0.000 0.286 333 Y C 2.221 178.155 175.900 0.056 0.000 1.145 333 Y CA 1.289 59.415 58.100 0.044 0.000 1.148 333 Y CB -0.216 38.272 38.460 0.045 0.000 0.981 333 Y HN -0.212 nan 8.280 nan 0.000 0.507 334 V N 0.700 120.621 119.914 0.012 0.000 2.332 334 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 334 V C 2.278 178.337 176.094 -0.059 0.000 1.055 334 V CA 2.337 64.609 62.300 -0.047 0.000 1.038 334 V CB -0.704 31.166 31.823 0.077 0.000 0.651 334 V HN 0.470 nan 8.190 nan 0.000 0.450 335 E N 0.055 120.249 120.200 -0.011 0.000 2.153 335 E HA -0.162 4.188 4.350 -0.001 0.000 0.194 335 E C 2.265 178.851 176.600 -0.024 0.000 0.988 335 E CA 1.142 57.545 56.400 0.005 0.000 0.811 335 E CB -0.368 29.346 29.700 0.023 0.000 0.746 335 E HN 0.616 nan 8.360 nan 0.000 0.466 336 G N 0.787 109.544 108.800 -0.072 0.000 2.402 336 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.216 336 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.216 336 G C 1.510 176.338 174.900 -0.120 0.000 1.162 336 G CA 0.474 45.523 45.100 -0.085 0.000 0.777 336 G HN 0.178 nan 8.290 nan 0.000 0.539 337 L N 0.051 121.150 121.223 -0.207 0.000 2.083 337 L HA -0.007 4.332 4.340 -0.001 0.000 0.209 337 L C 2.820 179.628 176.870 -0.104 0.000 1.083 337 L CA 0.611 55.340 54.840 -0.184 0.000 0.752 337 L CB -0.311 41.604 42.059 -0.240 0.000 0.899 337 L HN 0.198 nan 8.230 nan 0.000 0.433 338 I N -0.143 120.418 120.570 -0.015 0.000 2.179 338 I HA -0.290 3.880 4.170 -0.001 0.000 0.242 338 I C 2.236 178.393 176.117 0.067 0.000 1.088 338 I CA 1.120 62.495 61.300 0.124 0.000 1.357 338 I CB -0.431 37.687 38.000 0.197 0.000 1.051 338 I HN 0.340 nan 8.210 nan 0.000 0.409 339 N N 0.780 119.498 118.700 0.030 0.000 2.069 339 N HA -0.249 4.490 4.740 -0.001 0.000 0.191 339 N C 1.524 177.021 175.510 -0.021 0.000 1.031 339 N CA 1.872 54.934 53.050 0.020 0.000 0.852 339 N CB -0.649 37.844 38.487 0.010 0.000 1.018 339 N HN 0.425 nan 8.380 nan 0.000 0.423 340 D N 0.322 120.688 120.400 -0.056 0.000 2.104 340 D HA -0.072 4.567 4.640 -0.001 0.000 0.194 340 D C 1.803 178.031 176.300 -0.121 0.000 0.994 340 D CA 1.614 55.571 54.000 -0.071 0.000 0.830 340 D CB -0.098 40.660 40.800 -0.070 0.000 0.959 340 D HN 0.253 nan 8.370 nan 0.000 0.452 341 A N -0.048 122.634 122.820 -0.230 0.000 1.877 341 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 341 A C 2.177 179.578 177.584 -0.304 0.000 1.186 341 A CA 1.740 53.533 52.037 -0.405 0.000 0.620 341 A CB -0.887 17.577 19.000 -0.893 0.000 0.822 341 A HN 0.262 nan 8.150 nan 0.000 0.443 342 N N 0.345 118.949 118.700 -0.161 0.000 2.084 342 N HA -0.128 4.612 4.740 -0.001 0.000 0.190 342 N C 1.167 176.686 175.510 0.015 0.000 1.030 342 N CA 1.621 54.700 53.050 0.048 0.000 0.849 342 N CB -0.330 38.260 38.487 0.172 0.000 1.012 342 N HN 0.394 nan 8.380 nan 0.000 0.423 343 D N 0.128 120.525 120.400 -0.005 0.000 2.178 343 D HA -0.095 4.544 4.640 -0.001 0.000 0.201 343 D C 1.228 177.520 176.300 -0.012 0.000 0.980 343 D CA 0.982 54.981 54.000 -0.002 0.000 0.842 343 D CB -0.063 40.734 40.800 -0.005 0.000 0.948 343 D HN 0.352 nan 8.370 nan 0.000 0.472 344 K N -0.775 119.603 120.400 -0.036 0.000 2.487 344 K HA 0.184 4.504 4.320 -0.001 0.000 0.192 344 K C 1.082 177.665 176.600 -0.028 0.000 1.027 344 K CA 0.499 56.766 56.287 -0.035 0.000 1.054 344 K CB 0.764 33.233 32.500 -0.051 0.000 0.824 344 K HN 0.169 nan 8.250 nan 0.000 0.510 345 G N 0.558 109.347 108.800 -0.018 0.000 2.192 345 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.193 345 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.193 345 G C 0.202 175.110 174.900 0.014 0.000 0.999 345 G CA -0.186 44.916 45.100 0.003 0.000 0.659 345 G HN 0.401 nan 8.290 nan 0.000 0.503 346 A N 0.274 123.081 122.820 -0.021 0.000 2.466 346 A HA 0.602 4.921 4.320 -0.001 0.000 0.238 346 A C 0.669 178.392 177.584 0.232 0.000 1.074 346 A CA 1.384 53.432 52.037 0.018 0.000 0.774 346 A CB 0.260 19.079 19.000 -0.302 0.000 1.015 346 A HN 0.836 nan 8.150 nan 0.000 0.498 347 T N 1.969 116.698 114.554 0.293 0.000 2.770 347 T HA 0.521 4.871 4.350 -0.001 0.000 0.297 347 T C 0.148 174.965 174.700 0.195 0.000 0.997 347 T CA 0.323 62.559 62.100 0.225 0.000 0.949 347 T CB 1.013 69.946 68.868 0.108 0.000 0.941 347 T HN 0.970 nan 8.240 nan 0.000 0.457 348 A N 4.151 126.968 122.820 -0.006 0.000 2.376 348 A HA 0.433 4.752 4.320 -0.001 0.000 0.298 348 A C 1.159 178.622 177.584 -0.202 0.000 1.271 348 A CA -0.463 51.320 52.037 -0.424 0.000 0.926 348 A CB -0.288 18.399 19.000 -0.522 0.000 1.141 348 A HN 0.994 nan 8.150 nan 0.000 0.539 349 L N 2.175 123.296 121.223 -0.170 0.000 2.492 349 L HA 0.067 4.406 4.340 -0.001 0.000 0.223 349 L C 1.030 177.834 176.870 -0.109 0.000 1.132 349 L CA 0.895 55.676 54.840 -0.097 0.000 0.850 349 L CB -0.388 41.638 42.059 -0.055 0.000 0.966 349 L HN 0.829 nan 8.230 nan 0.000 0.454 350 T N -3.770 110.691 114.554 -0.155 0.000 2.893 350 T HA 0.277 4.626 4.350 -0.001 0.000 0.291 350 T C -0.382 174.229 174.700 -0.148 0.000 1.028 350 T CA -0.789 61.230 62.100 -0.135 0.000 0.995 350 T CB 2.378 71.167 68.868 -0.132 0.000 1.051 350 T HN 0.023 nan 8.240 nan 0.000 0.470 351 E N 1.386 121.522 120.200 -0.108 0.000 2.608 351 E HA 0.047 4.396 4.350 -0.001 0.000 0.259 351 E C -0.604 175.940 176.600 -0.093 0.000 0.951 351 E CA -0.103 56.243 56.400 -0.090 0.000 0.945 351 E CB 0.268 29.930 29.700 -0.063 0.000 0.916 351 E HN 0.537 nan 8.360 nan 0.000 0.477 352 I N 5.696 126.216 120.570 -0.084 0.000 2.301 352 I HA 0.214 4.383 4.170 -0.001 0.000 0.292 352 I C 0.215 176.314 176.117 -0.029 0.000 1.046 352 I CA -0.044 61.219 61.300 -0.061 0.000 1.282 352 I CB 0.612 38.584 38.000 -0.047 0.000 1.409 352 I HN 0.405 nan 8.210 nan 0.000 0.484 353 K N 7.315 127.704 120.400 -0.019 0.000 2.550 353 K HA 0.526 4.845 4.320 -0.001 0.000 0.252 353 K C -1.407 175.194 176.600 0.002 0.000 0.943 353 K CA -0.835 55.446 56.287 -0.009 0.000 0.806 353 K CB 2.375 34.866 32.500 -0.016 0.000 1.289 353 K HN 0.566 nan 8.250 nan 0.000 0.435 354 R N 3.190 123.694 120.500 0.006 0.000 2.538 354 R HA 0.231 4.570 4.340 -0.001 0.000 0.292 354 R C -1.571 174.735 176.300 0.010 0.000 1.008 354 R CA -0.492 55.615 56.100 0.012 0.000 0.896 354 R CB 1.513 31.824 30.300 0.018 0.000 1.187 354 R HN 0.813 nan 8.270 nan 0.000 0.440 355 E N 3.859 124.066 120.200 0.010 0.000 2.244 355 E HA 0.446 4.795 4.350 -0.001 0.000 0.260 355 E C 0.110 176.716 176.600 0.011 0.000 0.884 355 E CA -0.582 55.823 56.400 0.009 0.000 0.777 355 E CB 1.832 31.536 29.700 0.006 0.000 1.197 355 E HN 0.829 nan 8.360 nan 0.000 0.416 356 G N 4.561 113.367 108.800 0.009 0.000 2.565 356 G HA2 -0.358 3.601 3.960 -0.001 0.000 0.295 356 G HA3 -0.358 3.601 3.960 -0.001 0.000 0.295 356 G C 0.279 175.186 174.900 0.013 0.000 1.165 356 G CA 0.373 45.479 45.100 0.009 0.000 0.977 356 G HN 0.581 nan 8.290 nan 0.000 0.546 357 N N 0.796 119.506 118.700 0.016 0.000 2.235 357 N HA 0.240 4.979 4.740 -0.001 0.000 0.231 357 N C 0.048 175.573 175.510 0.026 0.000 1.177 357 N CA -0.107 52.955 53.050 0.020 0.000 0.874 357 N CB 0.644 39.140 38.487 0.014 0.000 1.097 357 N HN 0.452 nan 8.380 nan 0.000 0.518 358 L N 2.182 123.420 121.223 0.025 0.000 2.259 358 L HA 0.485 4.824 4.340 -0.001 0.000 0.288 358 L C -0.659 176.227 176.870 0.026 0.000 1.051 358 L CA -0.171 54.686 54.840 0.028 0.000 0.824 358 L CB -0.034 42.040 42.059 0.025 0.000 1.206 358 L HN -0.043 nan 8.230 nan 0.000 0.429 359 I N 4.432 125.022 120.570 0.033 0.000 2.336 359 I HA 0.248 4.417 4.170 -0.001 0.000 0.292 359 I C 0.444 176.581 176.117 0.033 0.000 0.991 359 I CA -0.506 60.813 61.300 0.033 0.000 1.227 359 I CB 1.620 39.647 38.000 0.045 0.000 1.366 359 I HN 0.536 nan 8.210 nan 0.000 0.466 360 C N 7.401 126.710 119.300 0.015 0.000 2.700 360 C HA 0.181 4.640 4.460 -0.001 0.000 0.397 360 C C -1.802 173.195 174.990 0.013 0.000 1.301 360 C CA -0.702 58.316 59.018 -0.000 0.000 2.219 360 C CB -0.418 27.307 27.740 -0.025 0.000 2.699 360 C HN 0.509 nan 8.230 nan 0.000 0.669 361 P HA 0.237 nan 4.420 nan 0.000 0.267 361 P C -1.010 176.289 177.300 -0.001 0.000 1.209 361 P CA 0.814 63.924 63.100 0.017 0.000 0.763 361 P CB 0.238 31.760 31.700 -0.298 0.000 0.816 362 I N 4.142 124.786 120.570 0.123 0.000 2.406 362 I HA 0.280 4.449 4.170 -0.001 0.000 0.290 362 I C 0.084 176.240 176.117 0.064 0.000 0.999 362 I CA -1.145 60.145 61.300 -0.016 0.000 1.124 362 I CB 1.960 39.880 38.000 -0.134 0.000 1.289 362 I HN 0.176 nan 8.210 nan 0.000 0.441 363 L N 7.342 128.542 121.223 -0.040 0.000 2.265 363 L HA 0.510 4.850 4.340 -0.001 0.000 0.289 363 L C -1.506 175.325 176.870 -0.064 0.000 1.033 363 L CA 0.201 55.065 54.840 0.040 0.000 0.814 363 L CB 0.527 42.608 42.059 0.036 0.000 1.203 363 L HN 0.332 nan 8.230 nan 0.000 0.423 364 F N 4.003 123.975 119.950 0.036 0.000 2.388 364 F HA 0.342 4.868 4.527 -0.001 0.000 0.358 364 F C 0.290 176.087 175.800 -0.004 0.000 1.122 364 F CA -0.577 57.428 58.000 0.008 0.000 1.056 364 F CB 1.277 40.274 39.000 -0.005 0.000 1.155 364 F HN 0.528 nan 8.300 nan 0.000 0.461 365 D N 3.101 123.641 120.400 0.233 0.000 2.385 365 D HA 0.304 4.944 4.640 -0.001 0.000 0.254 365 D C -0.183 176.182 176.300 0.108 0.000 1.053 365 D CA -0.201 53.872 54.000 0.122 0.000 0.992 365 D CB 0.912 41.756 40.800 0.074 0.000 1.145 365 D HN 0.284 nan 8.370 nan 0.000 0.523 366 K N -0.157 120.273 120.400 0.050 0.000 3.129 366 K HA -0.085 4.234 4.320 -0.001 0.000 0.273 366 K C -0.740 175.855 176.600 -0.008 0.000 1.123 366 K CA 0.219 56.520 56.287 0.024 0.000 0.800 366 K CB -2.524 29.997 32.500 0.036 0.000 1.238 366 K HN 0.228 nan 8.250 nan 0.000 0.492 367 V N 1.639 121.535 119.914 -0.029 0.000 2.530 367 V HA 0.256 4.375 4.120 -0.001 0.000 0.282 367 V C 1.276 177.314 176.094 -0.094 0.000 1.048 367 V CA 0.223 62.467 62.300 -0.093 0.000 0.997 367 V CB 1.511 33.261 31.823 -0.122 0.000 0.987 367 V HN 0.486 nan 8.190 nan 0.000 0.477 368 T N -0.044 114.451 114.554 -0.098 0.000 2.949 368 T HA 0.294 4.643 4.350 -0.001 0.000 0.287 368 T C 1.121 175.775 174.700 -0.076 0.000 1.034 368 T CA 0.115 62.176 62.100 -0.066 0.000 1.018 368 T CB 1.548 70.403 68.868 -0.023 0.000 1.135 368 T HN 0.746 nan 8.240 nan 0.000 0.532 369 T N -2.149 112.405 114.554 -0.000 0.000 3.098 369 T HA -0.056 4.294 4.350 -0.001 0.000 0.266 369 T C 1.176 176.061 174.700 0.309 0.000 1.145 369 T CA 1.231 63.422 62.100 0.151 0.000 1.092 369 T CB -0.541 68.514 68.868 0.311 0.000 0.908 369 T HN 0.695 nan 8.240 nan 0.000 0.526 370 D N 0.476 120.962 120.400 0.143 0.000 2.323 370 D HA 0.111 4.751 4.640 -0.001 0.000 0.209 370 D C 0.541 176.902 176.300 0.102 0.000 0.973 370 D CA 0.273 54.347 54.000 0.124 0.000 0.874 370 D CB -0.229 40.606 40.800 0.059 0.000 0.930 370 D HN 0.447 nan 8.370 nan 0.000 0.521 371 M N 0.025 119.652 119.600 0.045 0.000 2.249 371 M HA 0.311 4.790 4.480 -0.001 0.000 0.351 371 M C 1.360 177.684 176.300 0.040 0.000 1.180 371 M CA -0.377 54.915 55.300 -0.013 0.000 1.127 371 M CB 1.607 34.133 32.600 -0.123 0.000 1.546 371 M HN -0.228 nan 8.290 nan 0.000 0.461 372 R N 0.836 121.363 120.500 0.044 0.000 2.105 372 R HA -0.151 4.188 4.340 -0.001 0.000 0.239 372 R C 1.800 178.128 176.300 0.046 0.000 1.135 372 R CA 1.124 57.285 56.100 0.102 0.000 0.967 372 R CB -0.426 29.901 30.300 0.045 0.000 0.861 372 R HN 0.532 nan 8.270 nan 0.000 0.442 373 L N 0.668 121.848 121.223 -0.072 0.000 2.353 373 L HA -0.070 4.269 4.340 -0.001 0.000 0.220 373 L C 1.975 178.751 176.870 -0.157 0.000 1.133 373 L CA 1.386 56.162 54.840 -0.108 0.000 0.798 373 L CB -0.301 41.646 42.059 -0.186 0.000 0.922 373 L HN 0.124 nan 8.230 nan 0.000 0.445 374 A N -2.153 120.497 122.820 -0.284 0.000 2.119 374 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 374 A C 1.594 178.728 177.584 -0.751 0.000 1.152 374 A CA 1.196 52.871 52.037 -0.603 0.000 0.708 374 A CB -0.581 17.900 19.000 -0.865 0.000 0.805 374 A HN 0.647 nan 8.150 nan 0.000 0.460 375 W N -0.481 120.853 121.300 0.057 0.000 3.638 375 W HA 0.260 4.919 4.660 -0.001 0.000 0.226 375 W C 0.376 177.008 176.519 0.188 0.000 1.065 375 W CA -0.398 57.012 57.345 0.108 0.000 1.751 375 W CB 0.099 29.606 29.460 0.078 0.000 0.873 375 W HN 0.022 nan 8.180 nan 0.000 0.786 376 E N 2.257 122.688 120.200 0.384 0.000 2.373 376 E HA 0.018 4.367 4.350 -0.001 0.000 0.267 376 E C -0.245 176.526 176.600 0.285 0.000 1.032 376 E CA -0.059 56.562 56.400 0.369 0.000 0.889 376 E CB 0.805 30.709 29.700 0.339 0.000 0.984 376 E HN 0.011 nan 8.360 nan 0.000 0.425 377 E N 4.329 124.693 120.200 0.273 0.000 2.104 377 E HA 0.030 4.379 4.350 -0.001 0.000 0.278 377 E C -1.843 174.951 176.600 0.324 0.000 1.127 377 E CA -1.753 54.742 56.400 0.158 0.000 0.897 377 E CB 0.648 30.318 29.700 -0.051 0.000 1.043 377 E HN 0.252 nan 8.360 nan 0.000 0.410 378 P HA -0.033 nan 4.420 nan 0.000 0.215 378 P C -0.181 177.387 177.300 0.447 0.000 1.157 378 P CA 0.352 63.653 63.100 0.335 0.000 0.859 378 P CB 0.117 31.903 31.700 0.144 0.000 0.786 379 F N -1.175 118.835 119.950 0.100 0.000 3.071 379 F HA -0.089 4.438 4.527 -0.001 0.000 0.295 379 F C 0.549 176.385 175.800 0.060 0.000 0.919 379 F CA 0.948 58.990 58.000 0.070 0.000 1.050 379 F CB -1.524 37.540 39.000 0.107 0.000 1.040 379 F HN 0.051 nan 8.300 nan 0.000 0.692 380 G N -0.079 108.765 108.800 0.074 0.000 2.704 380 G HA2 0.638 4.597 3.960 -0.001 0.000 0.293 380 G HA3 0.638 4.597 3.960 -0.001 0.000 0.293 380 G C -3.004 171.898 174.900 0.003 0.000 1.421 380 G CA -1.038 44.091 45.100 0.048 0.000 0.870 380 G HN -0.130 nan 8.290 nan 0.000 0.492 381 P HA 0.248 nan 4.420 nan 0.000 0.231 381 P C -0.589 176.818 177.300 0.179 0.000 1.756 381 P CA -0.020 63.161 63.100 0.134 0.000 0.990 381 P CB 0.201 32.057 31.700 0.261 0.000 1.973 382 V N 3.270 123.203 119.914 0.031 0.000 2.525 382 V HA 0.337 4.456 4.120 -0.001 0.000 0.299 382 V C -0.268 175.816 176.094 -0.016 0.000 1.034 382 V CA -0.820 61.536 62.300 0.092 0.000 0.863 382 V CB 2.367 34.277 31.823 0.145 0.000 0.999 382 V HN 0.127 nan 8.190 nan 0.000 0.423 383 L N 8.568 129.813 121.223 0.036 0.000 2.343 383 L HA 0.782 5.122 4.340 -0.001 0.000 0.278 383 L C -2.622 174.304 176.870 0.094 0.000 0.996 383 L CA -1.674 53.152 54.840 -0.023 0.000 0.831 383 L CB 2.373 44.366 42.059 -0.110 0.000 1.232 383 L HN 0.417 nan 8.230 nan 0.000 0.413 384 P HA 0.329 nan 4.420 nan 0.000 0.296 384 P C -1.155 176.149 177.300 0.006 0.000 1.306 384 P CA -0.432 62.696 63.100 0.046 0.000 0.818 384 P CB 1.740 33.412 31.700 -0.046 0.000 0.969 385 I N 5.099 125.686 120.570 0.028 0.000 2.321 385 I HA 0.385 4.554 4.170 -0.001 0.000 0.291 385 I C 0.624 176.730 176.117 -0.019 0.000 0.998 385 I CA -0.788 60.516 61.300 0.006 0.000 1.227 385 I CB 0.938 38.953 38.000 0.026 0.000 1.368 385 I HN 0.268 nan 8.210 nan 0.000 0.466 386 I N 6.497 127.043 120.570 -0.040 0.000 2.382 386 I HA 0.352 4.521 4.170 -0.001 0.000 0.285 386 I C 0.248 176.348 176.117 -0.028 0.000 1.007 386 I CA -0.713 60.555 61.300 -0.054 0.000 1.142 386 I CB 1.074 39.011 38.000 -0.104 0.000 1.289 386 I HN 0.400 nan 8.210 nan 0.000 0.453 387 R N 5.124 125.615 120.500 -0.016 0.000 2.389 387 R HA 0.461 4.800 4.340 -0.001 0.000 0.295 387 R C -0.315 175.984 176.300 -0.001 0.000 1.075 387 R CA -0.333 55.764 56.100 -0.004 0.000 1.005 387 R CB 1.180 31.481 30.300 0.001 0.000 0.987 387 R HN 0.545 nan 8.270 nan 0.000 0.452 388 V N -0.840 119.077 119.914 0.005 0.000 3.046 388 V HA 0.555 4.674 4.120 -0.001 0.000 0.316 388 V C 0.659 176.762 176.094 0.014 0.000 1.104 388 V CA -0.620 61.686 62.300 0.011 0.000 1.006 388 V CB 2.090 33.921 31.823 0.014 0.000 1.058 388 V HN 0.899 nan 8.190 nan 0.000 0.440 389 T N -1.833 112.730 114.554 0.016 0.000 3.085 389 T HA 0.477 4.826 4.350 -0.001 0.000 0.264 389 T C 0.424 175.134 174.700 0.018 0.000 1.019 389 T CA 0.438 62.548 62.100 0.016 0.000 0.910 389 T CB -0.621 68.256 68.868 0.015 0.000 1.059 389 T HN 1.781 nan 8.240 nan 0.000 0.542 390 S N -0.765 114.947 115.700 0.020 0.000 2.578 390 S HA 0.439 4.908 4.470 -0.001 0.000 0.272 390 S C 0.463 175.076 174.600 0.021 0.000 1.145 390 S CA -0.443 57.769 58.200 0.020 0.000 0.835 390 S CB 1.209 64.421 63.200 0.020 0.000 1.104 390 S HN -0.096 nan 8.310 nan 0.000 0.458 391 V N 1.599 121.525 119.914 0.021 0.000 2.515 391 V HA -0.088 4.032 4.120 -0.001 0.000 0.250 391 V C 2.389 178.495 176.094 0.020 0.000 1.058 391 V CA 2.320 64.632 62.300 0.020 0.000 1.064 391 V CB -1.239 30.594 31.823 0.018 0.000 0.675 391 V HN 0.900 nan 8.190 nan 0.000 0.461 392 E N 0.370 120.582 120.200 0.020 0.000 2.077 392 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 392 E C 2.208 178.824 176.600 0.026 0.000 0.989 392 E CA 1.500 57.913 56.400 0.021 0.000 0.800 392 E CB -0.267 29.445 29.700 0.020 0.000 0.746 392 E HN 0.735 nan 8.360 nan 0.000 0.452 393 E N 0.140 120.357 120.200 0.028 0.000 2.072 393 E HA -0.136 4.213 4.350 -0.001 0.000 0.190 393 E C 1.982 178.605 176.600 0.038 0.000 0.982 393 E CA 0.874 57.295 56.400 0.034 0.000 0.803 393 E CB -0.085 29.633 29.700 0.030 0.000 0.755 393 E HN 0.235 nan 8.360 nan 0.000 0.453 394 A N 1.258 124.096 122.820 0.031 0.000 1.883 394 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 394 A C 2.161 179.767 177.584 0.036 0.000 1.186 394 A CA 1.410 53.465 52.037 0.030 0.000 0.624 394 A CB -0.665 18.350 19.000 0.025 0.000 0.822 394 A HN 0.338 nan 8.150 nan 0.000 0.444 395 I N -0.859 119.730 120.570 0.032 0.000 2.226 395 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 395 I C 2.570 178.716 176.117 0.049 0.000 1.100 395 I CA 1.765 63.084 61.300 0.032 0.000 1.374 395 I CB -0.308 37.704 38.000 0.020 0.000 1.057 395 I HN 0.522 nan 8.210 nan 0.000 0.413 396 E N 1.398 121.630 120.200 0.053 0.000 2.051 396 E HA -0.215 4.134 4.350 -0.001 0.000 0.192 396 E C 2.332 179.000 176.600 0.114 0.000 0.991 396 E CA 1.308 57.748 56.400 0.067 0.000 0.799 396 E CB 0.011 29.746 29.700 0.058 0.000 0.748 396 E HN 0.422 nan 8.360 nan 0.000 0.449 397 I N 0.264 120.910 120.570 0.127 0.000 2.226 397 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 397 I C 2.655 178.908 176.117 0.226 0.000 1.100 397 I CA 0.880 62.299 61.300 0.199 0.000 1.374 397 I CB -0.282 37.773 38.000 0.091 0.000 1.057 397 I HN 0.148 nan 8.210 nan 0.000 0.413 398 S N 1.006 116.785 115.700 0.132 0.000 2.348 398 S HA -0.167 4.302 4.470 -0.001 0.000 0.221 398 S C 1.802 176.493 174.600 0.153 0.000 1.033 398 S CA 1.648 59.922 58.200 0.124 0.000 1.010 398 S CB -0.227 63.014 63.200 0.069 0.000 0.891 398 S HN 0.404 nan 8.310 nan 0.000 0.442 399 N N 1.222 119.989 118.700 0.112 0.000 2.453 399 N HA -0.020 4.719 4.740 -0.001 0.000 0.183 399 N C 1.492 177.051 175.510 0.082 0.000 1.041 399 N CA 0.550 53.649 53.050 0.082 0.000 0.900 399 N CB -0.293 38.221 38.487 0.045 0.000 0.961 399 N HN 0.511 nan 8.380 nan 0.000 0.443 400 K N 0.753 121.230 120.400 0.129 0.000 2.283 400 K HA 0.007 4.326 4.320 -0.001 0.000 0.202 400 K C 0.593 177.174 176.600 -0.031 0.000 1.048 400 K CA 0.148 56.453 56.287 0.030 0.000 0.948 400 K CB 0.026 32.551 32.500 0.043 0.000 0.742 400 K HN -0.020 nan 8.250 nan 0.000 0.458 401 S N 0.766 116.588 115.700 0.205 0.000 2.568 401 S HA -0.010 4.460 4.470 -0.001 0.000 0.282 401 S C 0.450 175.065 174.600 0.026 0.000 1.338 401 S CA -0.320 58.017 58.200 0.228 0.000 1.045 401 S CB 0.887 64.320 63.200 0.388 0.000 0.873 401 S HN 0.252 nan 8.310 nan 0.000 0.516 402 E N 2.081 122.217 120.200 -0.106 0.000 2.435 402 E HA 0.116 4.466 4.350 -0.001 0.000 0.195 402 E C -0.628 175.816 176.600 -0.260 0.000 1.029 402 E CA 0.649 56.900 56.400 -0.248 0.000 0.865 402 E CB -0.137 29.320 29.700 -0.407 0.000 0.833 402 E HN 0.611 nan 8.360 nan 0.000 0.510 403 Y N -0.123 120.220 120.300 0.071 0.000 2.352 403 Y HA 0.620 5.169 4.550 -0.001 0.000 0.326 403 Y C 1.195 177.123 175.900 0.048 0.000 1.166 403 Y CA -0.888 57.250 58.100 0.063 0.000 1.182 403 Y CB 1.916 40.430 38.460 0.090 0.000 1.216 403 Y HN -0.066 nan 8.280 nan 0.000 0.474 404 G N 2.110 111.027 108.800 0.196 0.000 4.973 404 G HA2 0.220 4.179 3.960 -0.001 0.000 0.211 404 G HA3 0.220 4.179 3.960 -0.001 0.000 0.211 404 G C -0.143 174.779 174.900 0.036 0.000 0.784 404 G CA -0.194 44.961 45.100 0.092 0.000 0.657 404 G HN 0.568 nan 8.290 nan 0.000 0.480 405 L N -0.099 121.151 121.223 0.045 0.000 2.004 405 L HA 0.462 4.801 4.340 -0.001 0.000 0.205 405 L C 1.087 177.940 176.870 -0.027 0.000 1.089 405 L CA 1.879 56.701 54.840 -0.031 0.000 0.756 405 L CB -0.321 41.746 42.059 0.013 0.000 0.900 405 L HN 0.382 nan 8.230 nan 0.000 0.440 406 Q N -1.930 117.892 119.800 0.037 0.000 2.615 406 Q HA 0.723 5.062 4.340 -0.001 0.000 0.298 406 Q C -1.576 174.457 176.000 0.055 0.000 1.023 406 Q CA -0.617 55.221 55.803 0.059 0.000 0.768 406 Q CB 2.234 31.061 28.738 0.148 0.000 1.500 406 Q HN 0.324 nan 8.270 nan 0.000 0.441 407 A N 0.439 123.289 122.820 0.050 0.000 2.604 407 A HA 0.720 5.040 4.320 -0.001 0.000 0.295 407 A C -1.418 176.166 177.584 0.001 0.000 1.067 407 A CA -0.530 51.521 52.037 0.023 0.000 0.683 407 A CB 2.019 21.015 19.000 -0.006 0.000 1.281 407 A HN 0.437 nan 8.150 nan 0.000 0.407 408 S N 0.335 116.019 115.700 -0.026 0.000 2.503 408 S HA 0.757 5.227 4.470 -0.001 0.000 0.301 408 S C -0.680 173.777 174.600 -0.239 0.000 1.087 408 S CA -0.332 57.768 58.200 -0.166 0.000 1.042 408 S CB 0.930 64.051 63.200 -0.133 0.000 1.043 408 S HN 0.506 nan 8.310 nan 0.000 0.489 409 I N 2.783 123.095 120.570 -0.430 0.000 2.439 409 I HA 0.382 4.551 4.170 -0.001 0.000 0.285 409 I C -1.487 174.342 176.117 -0.481 0.000 1.021 409 I CA -0.426 60.686 61.300 -0.314 0.000 1.091 409 I CB 1.237 39.087 38.000 -0.251 0.000 1.242 409 I HN 0.506 nan 8.210 nan 0.000 0.439 410 F N 4.541 124.473 119.950 -0.031 0.000 2.332 410 F HA 0.580 5.106 4.527 -0.001 0.000 0.368 410 F C 0.470 176.266 175.800 -0.006 0.000 1.110 410 F CA -0.378 57.615 58.000 -0.011 0.000 1.087 410 F CB 1.672 40.675 39.000 0.006 0.000 1.235 410 F HN 0.350 nan 8.300 nan 0.000 0.470 411 T N 1.454 116.073 114.554 0.107 0.000 2.827 411 T HA 0.230 4.579 4.350 -0.001 0.000 0.328 411 T C -0.191 174.575 174.700 0.111 0.000 1.598 411 T CA -0.712 61.440 62.100 0.087 0.000 1.043 411 T CB 1.229 70.115 68.868 0.031 0.000 1.447 411 T HN 0.409 nan 8.240 nan 0.000 0.491 412 N N 1.333 120.115 118.700 0.137 0.000 2.236 412 N HA 0.126 4.865 4.740 -0.001 0.000 0.196 412 N C -0.497 175.152 175.510 0.231 0.000 1.114 412 N CA 0.002 53.171 53.050 0.198 0.000 0.859 412 N CB 0.414 38.988 38.487 0.145 0.000 0.982 412 N HN 0.591 nan 8.380 nan 0.000 0.493 413 D N 0.252 120.751 120.400 0.166 0.000 2.468 413 D HA 0.086 4.725 4.640 -0.001 0.000 0.218 413 D C 0.703 177.117 176.300 0.191 0.000 1.155 413 D CA -0.506 53.591 54.000 0.162 0.000 0.924 413 D CB -0.009 40.848 40.800 0.095 0.000 1.029 413 D HN -0.130 nan 8.370 nan 0.000 0.515 414 F N 3.249 123.241 119.950 0.070 0.000 2.095 414 F HA -0.042 4.485 4.527 -0.001 0.000 0.298 414 F C -0.612 175.282 175.800 0.156 0.000 1.104 414 F CA 0.754 58.822 58.000 0.114 0.000 1.232 414 F CB -1.236 37.833 39.000 0.114 0.000 0.987 414 F HN 0.409 nan 8.300 nan 0.000 0.475 415 P HA -0.199 nan 4.420 nan 0.000 0.216 415 P C 1.595 178.980 177.300 0.142 0.000 1.150 415 P CA 1.730 64.930 63.100 0.167 0.000 0.837 415 P CB -0.140 31.619 31.700 0.099 0.000 0.786 416 R N -0.251 120.311 120.500 0.102 0.000 2.075 416 R HA -0.076 4.263 4.340 -0.001 0.000 0.232 416 R C 2.073 178.389 176.300 0.028 0.000 1.126 416 R CA 1.495 57.630 56.100 0.060 0.000 0.963 416 R CB -0.785 29.543 30.300 0.045 0.000 0.858 416 R HN 0.057 nan 8.270 nan 0.000 0.435 417 A N 0.312 123.123 122.820 -0.014 0.000 1.908 417 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 417 A C 1.960 179.460 177.584 -0.140 0.000 1.181 417 A CA 1.240 53.191 52.037 -0.143 0.000 0.627 417 A CB -0.741 18.047 19.000 -0.353 0.000 0.818 417 A HN 0.403 nan 8.150 nan 0.000 0.445 418 F N 0.339 120.211 119.950 -0.131 0.000 2.146 418 F HA -0.018 4.508 4.527 -0.001 0.000 0.298 418 F C 2.584 178.347 175.800 -0.062 0.000 1.096 418 F CA 1.343 59.289 58.000 -0.091 0.000 1.275 418 F CB -0.523 38.452 39.000 -0.042 0.000 1.008 418 F HN 0.291 nan 8.300 nan 0.000 0.480 419 G N 0.025 108.908 108.800 0.138 0.000 2.418 419 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.217 419 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.217 419 G C 1.743 176.654 174.900 0.018 0.000 1.158 419 G CA 1.045 46.189 45.100 0.073 0.000 0.771 419 G HN 0.363 nan 8.290 nan 0.000 0.545 420 I N 1.381 121.943 120.570 -0.013 0.000 2.252 420 I HA -0.145 4.024 4.170 -0.001 0.000 0.245 420 I C 3.294 179.370 176.117 -0.068 0.000 1.102 420 I CA 0.890 62.167 61.300 -0.038 0.000 1.385 420 I CB -0.222 37.747 38.000 -0.053 0.000 1.064 420 I HN 0.232 nan 8.210 nan 0.000 0.414 421 A N 0.609 123.354 122.820 -0.125 0.000 1.908 421 A HA -0.262 4.057 4.320 -0.001 0.000 0.218 421 A C 2.207 179.727 177.584 -0.107 0.000 1.181 421 A CA 1.916 53.848 52.037 -0.175 0.000 0.627 421 A CB -0.668 18.124 19.000 -0.346 0.000 0.818 421 A HN 0.474 nan 8.150 nan 0.000 0.445 422 E N -0.532 119.635 120.200 -0.054 0.000 2.118 422 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 422 E C 2.224 178.812 176.600 -0.020 0.000 0.992 422 E CA 1.387 57.777 56.400 -0.018 0.000 0.804 422 E CB -0.189 29.525 29.700 0.023 0.000 0.741 422 E HN 0.751 nan 8.360 nan 0.000 0.458 423 Q N 0.125 119.913 119.800 -0.019 0.000 2.245 423 Q HA 0.021 4.360 4.340 -0.001 0.000 0.201 423 Q C 0.483 176.474 176.000 -0.015 0.000 0.955 423 Q CA 0.282 56.078 55.803 -0.012 0.000 0.870 423 Q CB 0.138 28.873 28.738 -0.005 0.000 0.945 423 Q HN 0.253 nan 8.270 nan 0.000 0.461 424 L N 2.171 123.377 121.223 -0.028 0.000 2.410 424 L HA 0.046 4.385 4.340 -0.001 0.000 0.273 424 L C 0.112 176.968 176.870 -0.023 0.000 1.144 424 L CA 0.068 54.894 54.840 -0.023 0.000 0.863 424 L CB 0.498 42.535 42.059 -0.037 0.000 1.140 424 L HN 0.053 nan 8.230 nan 0.000 0.463 425 E N 3.736 123.932 120.200 -0.006 0.000 2.148 425 E HA 0.176 4.525 4.350 -0.001 0.000 0.308 425 E C -0.465 176.131 176.600 -0.008 0.000 1.278 425 E CA -0.229 56.166 56.400 -0.008 0.000 1.368 425 E CB 0.161 29.861 29.700 0.001 0.000 1.229 425 E HN 0.441 nan 8.360 nan 0.000 0.494 426 V N -2.911 116.986 119.914 -0.028 0.000 3.167 426 V HA 0.687 4.806 4.120 -0.001 0.000 0.310 426 V C 0.982 177.033 176.094 -0.071 0.000 1.207 426 V CA -0.598 61.681 62.300 -0.036 0.000 1.059 426 V CB 1.342 33.150 31.823 -0.025 0.000 1.079 426 V HN 0.242 nan 8.190 nan 0.000 0.446 427 G N 0.098 108.840 108.800 -0.096 0.000 2.411 427 G HA2 0.314 4.273 3.960 -0.001 0.000 0.213 427 G HA3 0.314 4.273 3.960 -0.001 0.000 0.213 427 G C 0.507 175.328 174.900 -0.133 0.000 1.166 427 G CA 1.057 46.077 45.100 -0.133 0.000 0.802 427 G HN 0.863 nan 8.290 nan 0.000 0.533 428 T N -0.166 114.322 114.554 -0.111 0.000 2.886 428 T HA 0.552 4.901 4.350 -0.001 0.000 0.292 428 T C -1.210 173.400 174.700 -0.150 0.000 1.012 428 T CA -0.377 61.637 62.100 -0.143 0.000 0.982 428 T CB 2.822 71.637 68.868 -0.087 0.000 1.018 428 T HN -0.067 nan 8.240 nan 0.000 0.451 429 V N 4.012 123.764 119.914 -0.269 0.000 2.444 429 V HA 0.385 4.504 4.120 -0.001 0.000 0.294 429 V C -0.527 175.332 176.094 -0.391 0.000 1.022 429 V CA -0.868 61.278 62.300 -0.258 0.000 0.850 429 V CB 1.322 32.979 31.823 -0.276 0.000 0.992 429 V HN 0.856 nan 8.190 nan 0.000 0.426 430 H N 5.143 124.095 119.070 -0.197 0.000 2.488 430 H HA 0.493 5.048 4.556 -0.001 0.000 0.322 430 H C -0.477 174.655 175.328 -0.326 0.000 1.078 430 H CA -0.335 55.591 56.048 -0.204 0.000 1.260 430 H CB 2.031 31.714 29.762 -0.132 0.000 1.425 430 H HN 0.478 nan 8.280 nan 0.000 0.471 431 I N 3.867 124.293 120.570 -0.239 0.000 2.312 431 I HA -0.051 4.118 4.170 -0.001 0.000 0.291 431 I C 0.238 176.200 176.117 -0.258 0.000 1.031 431 I CA -0.319 60.764 61.300 -0.362 0.000 1.293 431 I CB 0.369 38.051 38.000 -0.530 0.000 1.403 431 I HN 0.638 nan 8.210 nan 0.000 0.484 432 N N 4.357 122.786 118.700 -0.451 0.000 2.735 432 N HA -0.204 4.536 4.740 -0.001 0.000 0.248 432 N C -0.903 174.581 175.510 -0.044 0.000 1.083 432 N CA 0.773 53.682 53.050 -0.236 0.000 0.703 432 N CB -1.059 37.481 38.487 0.089 0.000 1.005 432 N HN 0.665 nan 8.380 nan 0.000 0.550 433 N N 0.003 118.567 118.700 -0.227 0.000 2.446 433 N HA 0.127 4.866 4.740 -0.001 0.000 0.272 433 N C -0.528 174.971 175.510 -0.018 0.000 1.127 433 N CA -0.648 52.417 53.050 0.025 0.000 0.896 433 N CB 1.737 40.254 38.487 0.049 0.000 1.658 433 N HN 0.205 nan 8.380 nan 0.000 0.483 434 K N -0.574 119.882 120.400 0.094 0.000 2.336 434 K HA 0.211 4.530 4.320 -0.001 0.000 0.262 434 K C 0.348 176.827 176.600 -0.202 0.000 0.992 434 K CA -0.278 56.042 56.287 0.054 0.000 0.927 434 K CB -0.025 32.511 32.500 0.060 0.000 0.956 434 K HN 0.504 nan 8.250 nan 0.000 0.495 435 T N 0.101 114.567 114.554 -0.147 0.000 2.900 435 T HA 0.136 4.485 4.350 -0.001 0.000 0.307 435 T C -0.233 174.308 174.700 -0.266 0.000 1.065 435 T CA -0.467 61.492 62.100 -0.235 0.000 1.105 435 T CB 0.435 69.311 68.868 0.013 0.000 0.979 435 T HN 0.813 nan 8.240 nan 0.000 0.544 436 Q N -0.099 119.547 119.800 -0.258 0.000 2.666 436 Q HA 0.338 4.677 4.340 -0.001 0.000 0.276 436 Q C 0.310 176.338 176.000 0.048 0.000 0.952 436 Q CA -1.189 54.544 55.803 -0.117 0.000 0.850 436 Q CB 1.141 29.772 28.738 -0.178 0.000 1.512 436 Q HN 0.594 nan 8.270 nan 0.000 0.395 437 R N 1.304 121.754 120.500 -0.083 0.000 2.235 437 R HA 0.069 4.409 4.340 -0.001 0.000 0.213 437 R C 0.571 176.827 176.300 -0.073 0.000 1.059 437 R CA 1.047 57.029 56.100 -0.196 0.000 0.997 437 R CB -0.607 29.294 30.300 -0.665 0.000 0.884 437 R HN 0.883 nan 8.270 nan 0.000 0.462 438 G N 1.852 110.605 108.800 -0.078 0.000 2.945 438 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.304 438 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.304 438 G C -0.001 174.772 174.900 -0.212 0.000 0.260 438 G CA 0.987 46.031 45.100 -0.094 0.000 1.210 438 G HN 0.698 nan 8.290 nan 0.000 0.218 439 T N -0.459 113.887 114.554 -0.348 0.000 2.109 439 T HA -0.214 4.135 4.350 -0.001 0.000 0.561 439 T C 0.531 174.932 174.700 -0.498 0.000 0.876 439 T CA 0.744 62.502 62.100 -0.569 0.000 2.982 439 T CB -0.811 67.466 68.868 -0.986 0.000 1.780 439 T HN 0.745 nan 8.240 nan 0.000 0.436 440 D N 2.310 122.491 120.400 -0.365 0.000 2.389 440 D HA -0.121 4.518 4.640 -0.001 0.000 0.221 440 D C 1.908 178.089 176.300 -0.198 0.000 0.974 440 D CA 1.267 55.118 54.000 -0.248 0.000 0.923 440 D CB -0.047 40.611 40.800 -0.237 0.000 0.892 440 D HN 0.919 nan 8.370 nan 0.000 0.518 441 N N 0.399 118.906 118.700 -0.321 0.000 2.416 441 N HA -0.131 4.608 4.740 -0.001 0.000 0.177 441 N C 0.799 176.500 175.510 0.318 0.000 1.036 441 N CA 0.057 53.047 53.050 -0.099 0.000 0.901 441 N CB -0.474 37.901 38.487 -0.186 0.000 0.976 441 N HN 0.185 nan 8.380 nan 0.000 0.444 442 F N 2.300 122.312 119.950 0.104 0.000 2.410 442 F HA 0.273 4.800 4.527 -0.001 0.000 0.334 442 F C -1.547 174.355 175.800 0.170 0.000 1.134 442 F CA -2.310 55.781 58.000 0.150 0.000 1.227 442 F CB 0.567 39.611 39.000 0.073 0.000 1.194 442 F HN -0.139 nan 8.300 nan 0.000 0.571 443 P HA 0.052 nan 4.420 nan 0.000 0.275 443 P C -1.184 176.152 177.300 0.060 0.000 1.228 443 P CA 0.049 63.000 63.100 -0.247 0.000 0.786 443 P CB 0.922 32.142 31.700 -0.801 0.000 0.927 444 F N 4.961 124.860 119.950 -0.085 0.000 2.539 444 F HA 0.575 5.102 4.527 -0.001 0.000 0.328 444 F C -1.067 174.714 175.800 -0.032 0.000 1.148 444 F CA -0.768 57.218 58.000 -0.023 0.000 0.940 444 F CB 0.845 39.853 39.000 0.015 0.000 1.194 444 F HN 0.262 nan 8.300 nan 0.000 0.438 445 L N 3.376 124.238 121.223 -0.602 0.000 2.720 445 L HA 1.100 5.439 4.340 -0.001 0.000 0.261 445 L C -1.143 175.455 176.870 -0.453 0.000 1.046 445 L CA -1.012 53.551 54.840 -0.461 0.000 0.886 445 L CB 1.952 43.873 42.059 -0.230 0.000 1.493 445 L HN 0.710 nan 8.230 nan 0.000 0.407 446 G N -0.214 108.417 108.800 -0.282 0.000 2.563 446 G HA2 0.808 4.767 3.960 -0.001 0.000 0.302 446 G HA3 0.808 4.767 3.960 -0.001 0.000 0.302 446 G C -1.360 173.489 174.900 -0.086 0.000 1.301 446 G CA -0.341 44.656 45.100 -0.173 0.000 0.965 446 G HN 1.004 nan 8.290 nan 0.000 0.480 447 A N 0.664 123.455 122.820 -0.047 0.000 2.281 447 A HA 0.885 5.204 4.320 -0.001 0.000 0.329 447 A C 0.777 178.358 177.584 -0.006 0.000 1.122 447 A CA 0.095 52.115 52.037 -0.028 0.000 0.850 447 A CB 0.630 19.614 19.000 -0.026 0.000 1.207 447 A HN 1.050 nan 8.150 nan 0.000 0.495 448 K N -0.993 119.398 120.400 -0.015 0.000 1.791 448 K HA -0.187 4.132 4.320 -0.001 0.000 0.140 448 K C 0.612 177.201 176.600 -0.019 0.000 1.312 448 K CA 1.797 58.070 56.287 -0.023 0.000 0.382 448 K CB -0.772 31.709 32.500 -0.032 0.000 0.635 448 K HN 0.551 nan 8.250 nan 0.000 0.838 449 K N 1.142 121.518 120.400 -0.041 0.000 2.525 449 K HA 0.118 4.437 4.320 -0.001 0.000 0.192 449 K C 1.502 178.154 176.600 0.086 0.000 1.029 449 K CA 0.849 57.117 56.287 -0.031 0.000 1.029 449 K CB 0.134 32.538 32.500 -0.160 0.000 0.814 449 K HN 0.308 nan 8.250 nan 0.000 0.503 450 S N 0.143 115.920 115.700 0.128 0.000 2.522 450 S HA 0.083 4.552 4.470 -0.001 0.000 0.227 450 S C 0.953 175.608 174.600 0.090 0.000 0.986 450 S CA 0.641 58.946 58.200 0.175 0.000 0.929 450 S CB 0.266 63.548 63.200 0.136 0.000 0.769 450 S HN 0.582 nan 8.310 nan 0.000 0.529 451 G N -0.301 108.533 108.800 0.057 0.000 2.345 451 G HA2 0.512 4.472 3.960 -0.001 0.000 0.285 451 G HA3 0.512 4.472 3.960 -0.001 0.000 0.285 451 G C -2.107 172.809 174.900 0.026 0.000 1.297 451 G CA -0.236 44.894 45.100 0.049 0.000 0.875 451 G HN 0.532 nan 8.290 nan 0.000 0.506 452 A N -1.170 121.670 122.820 0.034 0.000 2.488 452 A HA 1.144 5.464 4.320 -0.001 0.000 0.295 452 A C 0.414 178.025 177.584 0.044 0.000 1.045 452 A CA 0.920 52.971 52.037 0.024 0.000 0.703 452 A CB 1.222 20.232 19.000 0.016 0.000 1.271 452 A HN 2.918 nan 8.150 nan 0.000 0.400 453 G N 0.146 108.970 108.800 0.039 0.000 2.699 453 G HA2 0.167 4.127 3.960 -0.001 0.000 0.686 453 G HA3 0.167 4.127 3.960 -0.001 0.000 0.686 453 G C -0.803 174.131 174.900 0.057 0.000 1.301 453 G CA -0.390 44.757 45.100 0.078 0.000 0.816 453 G HN 1.300 nan 8.290 nan 0.000 0.595 454 I N 2.003 122.624 120.570 0.085 0.000 2.339 454 I HA 0.310 4.479 4.170 -0.001 0.000 0.290 454 I C 0.703 176.908 176.117 0.147 0.000 0.994 454 I CA -0.858 60.468 61.300 0.044 0.000 1.191 454 I CB 1.514 39.504 38.000 -0.018 0.000 1.343 454 I HN 0.490 nan 8.210 nan 0.000 0.458 455 Q N 3.601 123.492 119.800 0.152 0.000 2.204 455 Q HA 0.690 5.030 4.340 -0.001 0.000 0.175 455 Q C 0.169 176.359 176.000 0.318 0.000 1.020 455 Q CA -0.482 55.480 55.803 0.264 0.000 1.078 455 Q CB 1.528 30.477 28.738 0.352 0.000 1.228 455 Q HN 0.871 nan 8.270 nan 0.000 0.550 456 G N -1.159 107.835 108.800 0.322 0.000 2.784 456 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.686 456 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.686 456 G C 0.426 175.531 174.900 0.341 0.000 1.156 456 G CA -0.398 44.923 45.100 0.367 0.000 0.757 456 G HN 0.276 nan 8.290 nan 0.000 0.642 457 V N 2.889 122.928 119.914 0.208 0.000 2.218 457 V HA -0.348 3.771 4.120 -0.001 0.000 0.251 457 V C 3.157 179.310 176.094 0.099 0.000 1.057 457 V CA 3.458 65.857 62.300 0.166 0.000 1.022 457 V CB -0.794 31.179 31.823 0.250 0.000 0.645 457 V HN 1.093 nan 8.190 nan 0.000 0.451 458 K N -0.378 120.010 120.400 -0.020 0.000 2.103 458 K HA -0.235 4.084 4.320 -0.001 0.000 0.207 458 K C 2.065 178.521 176.600 -0.241 0.000 1.048 458 K CA 2.447 58.609 56.287 -0.208 0.000 0.930 458 K CB -0.747 31.518 32.500 -0.391 0.000 0.716 458 K HN 0.558 nan 8.250 nan 0.000 0.444 459 Y N 2.169 122.524 120.300 0.093 0.000 2.200 459 Y HA -0.079 4.470 4.550 -0.001 0.000 0.290 459 Y C 2.797 178.745 175.900 0.080 0.000 1.137 459 Y CA 1.169 59.320 58.100 0.085 0.000 1.163 459 Y CB -0.296 38.222 38.460 0.097 0.000 0.988 459 Y HN 0.055 nan 8.280 nan 0.000 0.518 460 S N 0.369 116.203 115.700 0.223 0.000 2.368 460 S HA -0.157 4.312 4.470 -0.001 0.000 0.225 460 S C 2.007 176.640 174.600 0.055 0.000 1.030 460 S CA 1.396 59.681 58.200 0.141 0.000 0.999 460 S CB -0.503 62.773 63.200 0.128 0.000 0.844 460 S HN 0.361 nan 8.310 nan 0.000 0.459 461 I N 1.490 122.084 120.570 0.040 0.000 2.252 461 I HA -0.183 3.987 4.170 -0.001 0.000 0.245 461 I C 2.467 178.584 176.117 0.001 0.000 1.102 461 I CA 1.233 62.536 61.300 0.007 0.000 1.385 461 I CB -0.403 37.596 38.000 -0.000 0.000 1.064 461 I HN 0.332 nan 8.210 nan 0.000 0.414 462 E N 0.975 121.185 120.200 0.018 0.000 2.110 462 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 462 E C 2.340 178.974 176.600 0.057 0.000 0.988 462 E CA 1.237 57.657 56.400 0.033 0.000 0.804 462 E CB -0.157 29.572 29.700 0.048 0.000 0.745 462 E HN 0.514 nan 8.360 nan 0.000 0.458 463 A N 1.042 123.909 122.820 0.078 0.000 1.898 463 A HA -0.102 4.217 4.320 -0.001 0.000 0.216 463 A C 1.936 179.520 177.584 -0.001 0.000 1.181 463 A CA 1.090 53.201 52.037 0.123 0.000 0.620 463 A CB -0.261 18.863 19.000 0.208 0.000 0.819 463 A HN 0.134 nan 8.150 nan 0.000 0.442 464 M N 1.019 120.477 119.600 -0.236 0.000 2.631 464 M HA 0.092 4.571 4.480 -0.001 0.000 0.241 464 M C -0.067 176.131 176.300 -0.171 0.000 1.255 464 M CA 0.328 55.340 55.300 -0.479 0.000 0.983 464 M CB -0.288 31.943 32.600 -0.615 0.000 1.580 464 M HN 0.496 nan 8.290 nan 0.000 0.464 465 T N -4.005 110.521 114.554 -0.046 0.000 2.906 465 T HA 0.589 4.939 4.350 -0.001 0.000 0.295 465 T C -0.376 174.350 174.700 0.043 0.000 1.061 465 T CA -0.728 61.377 62.100 0.009 0.000 1.000 465 T CB 2.821 71.703 68.868 0.024 0.000 1.103 465 T HN 0.002 nan 8.240 nan 0.000 0.486 466 T N -0.001 114.581 114.554 0.047 0.000 2.804 466 T HA 0.739 5.089 4.350 -0.001 0.000 0.272 466 T C -1.210 173.515 174.700 0.042 0.000 0.986 466 T CA -0.605 61.526 62.100 0.052 0.000 0.999 466 T CB 1.593 70.494 68.868 0.054 0.000 1.307 466 T HN 0.668 nan 8.240 nan 0.000 0.586 467 V N 1.870 121.806 119.914 0.037 0.000 2.680 467 V HA 0.730 4.849 4.120 -0.001 0.000 0.309 467 V C -1.013 175.098 176.094 0.028 0.000 1.052 467 V CA -0.739 61.580 62.300 0.031 0.000 0.908 467 V CB 2.037 33.876 31.823 0.027 0.000 1.001 467 V HN 0.853 nan 8.190 nan 0.000 0.431 468 K N 2.955 123.372 120.400 0.029 0.000 2.450 468 K HA 0.579 4.899 4.320 -0.001 0.000 0.257 468 K C -0.757 175.861 176.600 0.029 0.000 0.953 468 K CA 0.056 56.359 56.287 0.027 0.000 0.844 468 K CB 1.684 34.201 32.500 0.029 0.000 1.103 468 K HN 0.612 nan 8.250 nan 0.000 0.429 469 S N 3.534 119.249 115.700 0.025 0.000 2.437 469 S HA 0.582 5.051 4.470 -0.001 0.000 0.305 469 S C -1.108 173.515 174.600 0.039 0.000 1.109 469 S CA -0.618 57.598 58.200 0.026 0.000 1.099 469 S CB 0.702 63.908 63.200 0.011 0.000 1.004 469 S HN 0.347 nan 8.310 nan 0.000 0.475 470 V N 6.105 126.057 119.914 0.063 0.000 2.409 470 V HA 0.509 4.628 4.120 -0.001 0.000 0.291 470 V C -0.483 175.691 176.094 0.133 0.000 1.020 470 V CA -0.625 61.737 62.300 0.103 0.000 0.848 470 V CB 1.571 33.471 31.823 0.129 0.000 0.990 470 V HN 0.740 nan 8.190 nan 0.000 0.430 471 V N 6.436 126.421 119.914 0.119 0.000 2.459 471 V HA 0.737 4.856 4.120 -0.001 0.000 0.295 471 V C -0.489 175.713 176.094 0.181 0.000 1.029 471 V CA -0.566 61.774 62.300 0.066 0.000 0.874 471 V CB 1.326 33.152 31.823 0.004 0.000 0.985 471 V HN 0.834 nan 8.190 nan 0.000 0.438 472 F N 0.904 120.854 119.950 0.000 0.000 2.668 472 F HA 0.770 5.296 4.527 -0.001 0.000 0.309 472 F C -1.264 174.538 175.800 0.003 0.000 1.117 472 F CA -1.175 56.825 58.000 0.001 0.000 0.951 472 F CB 1.437 40.438 39.000 0.001 0.000 1.323 472 F HN 0.330 nan 8.300 nan 0.000 0.451 473 D N 2.462 122.976 120.400 0.190 0.000 2.168 473 D HA 0.459 5.098 4.640 -0.001 0.000 0.246 473 D C -0.074 176.343 176.300 0.196 0.000 1.050 473 D CA -0.024 54.025 54.000 0.083 0.000 0.857 473 D CB 2.296 43.134 40.800 0.064 0.000 1.169 473 D HN 0.566 nan 8.370 nan 0.000 0.453 474 I N 2.022 122.652 120.570 0.100 0.000 2.441 474 I HA 0.126 4.296 4.170 -0.001 0.000 0.287 474 I C 1.009 177.179 176.117 0.089 0.000 1.049 474 I CA 0.038 61.421 61.300 0.138 0.000 1.381 474 I CB 0.575 38.621 38.000 0.076 0.000 1.409 474 I HN 0.009 nan 8.210 nan 0.000 0.523 475 K N 0.000 120.453 120.400 0.088 0.000 2.780 475 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 475 K CA 0.000 56.320 56.287 0.056 0.000 0.838 475 K CB 0.000 32.530 32.500 0.050 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543