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 1qi6_1_C 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 0.000 174.680 174.700 -0.033 0.000 1.109 2 T CA 0.000 62.090 62.100 -0.017 0.000 1.349 2 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 3 K N 1.954 122.335 120.400 -0.031 0.000 2.166 3 K HA 0.241 4.561 4.320 -0.001 0.000 0.273 3 K C -0.049 176.498 176.600 -0.090 0.000 1.095 3 K CA 0.247 56.482 56.287 -0.088 0.000 0.985 3 K CB -0.451 32.020 32.500 -0.047 0.000 1.172 3 K HN 0.571 nan 8.250 nan 0.000 0.401 4 Q N 3.691 123.414 119.800 -0.128 0.000 2.314 4 Q HA 0.152 4.492 4.340 -0.001 0.000 0.257 4 Q C -0.822 175.091 176.000 -0.145 0.000 0.975 4 Q CA -0.510 55.257 55.803 -0.059 0.000 0.933 4 Q CB 0.627 29.347 28.738 -0.030 0.000 1.195 4 Q HN 0.475 nan 8.270 nan 0.000 0.426 5 Y N 1.454 121.748 120.300 -0.009 0.000 2.307 5 Y HA 0.283 4.833 4.550 -0.001 0.000 0.324 5 Y C 0.350 176.287 175.900 0.062 0.000 1.238 5 Y CA -0.177 57.928 58.100 0.008 0.000 1.280 5 Y CB 0.977 39.450 38.460 0.021 0.000 1.248 5 Y HN 0.334 nan 8.280 nan 0.000 0.508 6 K N 1.362 121.925 120.400 0.272 0.000 2.340 6 K HA 0.373 4.692 4.320 -0.001 0.000 0.244 6 K C -0.953 175.943 176.600 0.494 0.000 0.973 6 K CA -1.208 55.279 56.287 0.333 0.000 0.828 6 K CB 1.344 34.061 32.500 0.362 0.000 1.226 6 K HN 0.531 nan 8.250 nan 0.000 0.437 7 N N 0.998 119.909 118.700 0.351 0.000 2.515 7 N HA 0.100 4.840 4.740 -0.001 0.000 0.279 7 N C -1.249 174.398 175.510 0.228 0.000 1.164 7 N CA -0.164 53.046 53.050 0.267 0.000 0.982 7 N CB 0.652 39.197 38.487 0.095 0.000 1.170 7 N HN 0.435 nan 8.380 nan 0.000 0.474 8 Y N 1.903 122.117 120.300 -0.144 0.000 2.454 8 Y HA 0.330 4.879 4.550 -0.001 0.000 0.345 8 Y C -0.830 174.885 175.900 -0.309 0.000 0.970 8 Y CA -0.559 57.220 58.100 -0.535 0.000 1.204 8 Y CB 0.304 38.325 38.460 -0.733 0.000 1.122 8 Y HN 0.087 nan 8.280 nan 0.000 0.514 9 V N 5.921 125.520 119.914 -0.525 0.000 2.483 9 V HA 0.220 4.339 4.120 -0.001 0.000 0.297 9 V C 0.009 175.833 176.094 -0.450 0.000 1.027 9 V CA -1.359 60.706 62.300 -0.393 0.000 0.855 9 V CB 1.425 33.176 31.823 -0.120 0.000 0.995 9 V HN 0.814 nan 8.190 nan 0.000 0.424 10 N N 3.690 122.109 118.700 -0.467 0.000 2.714 10 N HA -0.202 4.538 4.740 -0.001 0.000 0.252 10 N C 1.067 176.340 175.510 -0.394 0.000 1.014 10 N CA 1.822 54.650 53.050 -0.370 0.000 0.735 10 N CB -0.970 37.371 38.487 -0.244 0.000 0.924 10 N HN 1.757 nan 8.380 nan 0.000 0.540 11 G N -1.415 106.960 108.800 -0.709 0.000 2.155 11 G HA2 -0.285 3.675 3.960 -0.001 0.000 0.257 11 G HA3 -0.285 3.675 3.960 -0.001 0.000 0.257 11 G C -0.457 174.203 174.900 -0.399 0.000 0.983 11 G CA 0.706 45.489 45.100 -0.530 0.000 0.676 11 G HN 0.593 nan 8.290 nan 0.000 0.528 12 E N -1.338 118.532 120.200 -0.549 0.000 2.317 12 E HA 0.494 4.844 4.350 -0.001 0.000 0.270 12 E C -0.897 175.559 176.600 -0.241 0.000 0.885 12 E CA -0.961 55.309 56.400 -0.217 0.000 0.760 12 E CB 1.130 30.785 29.700 -0.076 0.000 1.227 12 E HN 0.257 nan 8.360 nan 0.000 0.434 13 W N 1.741 123.127 121.300 0.143 0.000 2.338 13 W HA 0.339 4.998 4.660 -0.001 0.000 0.307 13 W C 0.423 176.991 176.519 0.081 0.000 1.167 13 W CA -0.385 57.061 57.345 0.167 0.000 1.208 13 W CB 0.989 30.551 29.460 0.170 0.000 1.228 13 W HN 0.039 nan 8.180 nan 0.000 0.499 14 K N 3.800 124.361 120.400 0.268 0.000 2.427 14 K HA 0.548 4.868 4.320 -0.001 0.000 0.252 14 K C -0.776 175.904 176.600 0.134 0.000 0.931 14 K CA -0.923 55.452 56.287 0.147 0.000 0.793 14 K CB 2.218 34.754 32.500 0.061 0.000 1.211 14 K HN 0.307 nan 8.250 nan 0.000 0.426 15 L N 0.978 122.255 121.223 0.091 0.000 2.387 15 L HA 0.437 4.777 4.340 -0.001 0.000 0.266 15 L C 0.124 177.014 176.870 0.034 0.000 1.059 15 L CA -0.448 54.433 54.840 0.067 0.000 0.801 15 L CB 1.845 43.933 42.059 0.048 0.000 1.223 15 L HN 0.618 nan 8.230 nan 0.000 0.456 16 S N -0.798 114.917 115.700 0.025 0.000 2.704 16 S HA 0.168 4.637 4.470 -0.001 0.000 0.305 16 S C 0.686 175.286 174.600 0.000 0.000 1.107 16 S CA -0.669 57.533 58.200 0.004 0.000 0.993 16 S CB 1.879 65.079 63.200 -0.000 0.000 1.110 16 S HN 0.674 nan 8.310 nan 0.000 0.534 17 E N 0.563 120.757 120.200 -0.010 0.000 2.150 17 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 17 E C -0.203 176.395 176.600 -0.004 0.000 0.985 17 E CA 0.869 57.264 56.400 -0.009 0.000 0.814 17 E CB 0.138 29.829 29.700 -0.016 0.000 0.752 17 E HN 0.391 nan 8.360 nan 0.000 0.466 18 N N 0.599 119.297 118.700 -0.003 0.000 2.404 18 N HA 0.187 4.927 4.740 -0.001 0.000 0.297 18 N C -0.740 174.775 175.510 0.008 0.000 1.163 18 N CA -0.327 52.724 53.050 0.001 0.000 0.864 18 N CB 1.764 40.249 38.487 -0.003 0.000 1.247 18 N HN 0.172 nan 8.380 nan 0.000 0.510 19 E N -0.346 119.862 120.200 0.013 0.000 2.456 19 E HA 0.651 5.000 4.350 -0.001 0.000 0.276 19 E C -1.230 175.381 176.600 0.019 0.000 0.981 19 E CA -0.778 55.634 56.400 0.019 0.000 0.814 19 E CB 1.586 31.300 29.700 0.024 0.000 1.382 19 E HN 0.374 nan 8.360 nan 0.000 0.459 20 I N 0.926 121.508 120.570 0.019 0.000 2.466 20 I HA 0.342 4.511 4.170 -0.001 0.000 0.289 20 I C -0.545 175.571 176.117 -0.002 0.000 1.026 20 I CA -1.000 60.310 61.300 0.018 0.000 1.078 20 I CB 1.958 39.968 38.000 0.018 0.000 1.249 20 I HN 0.328 nan 8.210 nan 0.000 0.429 21 K N 6.062 126.456 120.400 -0.009 0.000 2.205 21 K HA 0.554 4.873 4.320 -0.001 0.000 0.279 21 K C -0.760 175.722 176.600 -0.195 0.000 1.027 21 K CA -0.569 55.642 56.287 -0.126 0.000 0.932 21 K CB 1.495 33.905 32.500 -0.150 0.000 1.032 21 K HN 0.372 nan 8.250 nan 0.000 0.466 22 I N 3.608 123.994 120.570 -0.306 0.000 2.441 22 I HA 0.298 4.468 4.170 -0.001 0.000 0.295 22 I C -0.398 175.473 176.117 -0.410 0.000 0.994 22 I CA -0.744 60.426 61.300 -0.217 0.000 1.144 22 I CB 0.767 38.702 38.000 -0.110 0.000 1.314 22 I HN 0.518 nan 8.210 nan 0.000 0.445 23 Y N 2.623 122.931 120.300 0.013 0.000 2.587 23 Y HA 0.385 4.934 4.550 -0.001 0.000 0.337 23 Y C 0.427 176.337 175.900 0.017 0.000 1.065 23 Y CA -0.972 57.137 58.100 0.016 0.000 1.126 23 Y CB 1.127 39.594 38.460 0.012 0.000 1.279 23 Y HN 0.435 nan 8.280 nan 0.000 0.489 24 E N 2.732 123.042 120.200 0.184 0.000 2.194 24 E HA 0.143 4.492 4.350 -0.001 0.000 0.284 24 E C -1.976 174.687 176.600 0.105 0.000 1.035 24 E CA -1.656 54.812 56.400 0.115 0.000 0.836 24 E CB 0.917 30.672 29.700 0.092 0.000 1.070 24 E HN 0.391 nan 8.360 nan 0.000 0.401 25 P HA -0.203 nan 4.420 nan 0.000 0.221 25 P C 0.688 178.017 177.300 0.049 0.000 1.145 25 P CA 1.081 64.216 63.100 0.057 0.000 0.795 25 P CB 0.335 32.066 31.700 0.052 0.000 0.775 26 A N -0.851 122.004 122.820 0.058 0.000 1.997 26 A HA 0.007 4.326 4.320 -0.001 0.000 0.212 26 A C 2.134 179.743 177.584 0.041 0.000 1.178 26 A CA 1.533 53.599 52.037 0.049 0.000 0.698 26 A CB -0.745 18.289 19.000 0.055 0.000 0.842 26 A HN 0.291 nan 8.150 nan 0.000 0.458 27 S N -3.167 112.563 115.700 0.050 0.000 2.520 27 S HA 0.417 4.886 4.470 -0.001 0.000 0.219 27 S C 1.467 176.097 174.600 0.049 0.000 1.028 27 S CA 1.208 59.435 58.200 0.045 0.000 0.921 27 S CB 0.285 63.514 63.200 0.048 0.000 0.844 27 S HN 1.844 nan 8.310 nan 0.000 0.495 28 G N 1.386 110.226 108.800 0.067 0.000 2.179 28 G HA2 -0.148 3.811 3.960 -0.001 0.000 0.260 28 G HA3 -0.148 3.811 3.960 -0.001 0.000 0.260 28 G C 0.350 175.345 174.900 0.158 0.000 0.977 28 G CA 0.050 45.188 45.100 0.064 0.000 0.641 28 G HN 1.378 nan 8.290 nan 0.000 0.533 29 A N 0.207 123.121 122.820 0.157 0.000 2.425 29 A HA 0.568 4.888 4.320 -0.001 0.000 0.249 29 A C 0.557 178.281 177.584 0.234 0.000 1.084 29 A CA 0.592 52.735 52.037 0.177 0.000 0.781 29 A CB 0.346 19.405 19.000 0.099 0.000 1.019 29 A HN 0.629 nan 8.150 nan 0.000 0.490 30 E N 1.659 121.980 120.200 0.201 0.000 2.344 30 E HA 0.184 4.533 4.350 -0.001 0.000 0.270 30 E C 0.151 176.709 176.600 -0.069 0.000 1.021 30 E CA -0.199 56.151 56.400 -0.082 0.000 0.887 30 E CB 0.447 30.076 29.700 -0.118 0.000 0.997 30 E HN 0.714 nan 8.360 nan 0.000 0.429 31 L N 3.408 124.556 121.223 -0.124 0.000 2.408 31 L HA 0.293 4.632 4.340 -0.001 0.000 0.215 31 L C 0.963 177.839 176.870 0.010 0.000 1.081 31 L CA 0.844 55.663 54.840 -0.035 0.000 0.840 31 L CB 0.248 42.285 42.059 -0.036 0.000 1.002 31 L HN 0.837 nan 8.230 nan 0.000 0.468 32 G N -0.861 107.911 108.800 -0.046 0.000 2.356 32 G HA2 0.118 4.077 3.960 -0.001 0.000 0.266 32 G HA3 0.118 4.077 3.960 -0.001 0.000 0.266 32 G C -1.407 173.496 174.900 0.005 0.000 1.312 32 G CA 0.025 45.163 45.100 0.063 0.000 0.922 32 G HN 0.145 nan 8.290 nan 0.000 0.480 33 S N -1.614 114.160 115.700 0.124 0.000 2.588 33 S HA 0.894 5.363 4.470 -0.001 0.000 0.275 33 S C -0.568 174.115 174.600 0.139 0.000 1.130 33 S CA 0.023 58.263 58.200 0.066 0.000 0.855 33 S CB 1.595 64.814 63.200 0.033 0.000 1.116 33 S HN 2.292 nan 8.310 nan 0.000 0.472 34 V N -2.283 117.671 119.914 0.068 0.000 2.914 34 V HA 0.816 4.935 4.120 -0.001 0.000 0.314 34 V C -3.266 172.862 176.094 0.057 0.000 1.084 34 V CA -2.930 59.417 62.300 0.079 0.000 0.963 34 V CB 1.098 32.934 31.823 0.022 0.000 1.025 34 V HN 0.729 nan 8.190 nan 0.000 0.432 35 P HA 0.359 nan 4.420 nan 0.000 0.269 35 P C -0.557 176.754 177.300 0.017 0.000 1.209 35 P CA 0.202 63.327 63.100 0.042 0.000 0.776 35 P CB 0.697 32.427 31.700 0.051 0.000 0.876 36 A N 3.973 126.798 122.820 0.008 0.000 2.801 36 A HA 0.374 4.693 4.320 -0.001 0.000 0.344 36 A C 0.284 177.858 177.584 -0.016 0.000 1.322 36 A CA -0.554 51.481 52.037 -0.003 0.000 0.913 36 A CB -0.690 18.309 19.000 -0.001 0.000 1.140 36 A HN 0.463 nan 8.150 nan 0.000 0.487 37 M N 1.722 121.307 119.600 -0.024 0.000 2.252 37 M HA 0.082 4.562 4.480 -0.001 0.000 0.321 37 M C 1.045 177.311 176.300 -0.058 0.000 1.070 37 M CA 0.521 55.796 55.300 -0.041 0.000 1.143 37 M CB 0.605 33.173 32.600 -0.052 0.000 1.498 37 M HN 0.787 nan 8.290 nan 0.000 0.445 38 S N -0.233 115.423 115.700 -0.073 0.000 2.690 38 S HA 0.340 4.809 4.470 -0.001 0.000 0.291 38 S C 1.043 175.552 174.600 -0.151 0.000 1.138 38 S CA -0.280 57.859 58.200 -0.103 0.000 1.013 38 S CB 1.375 64.522 63.200 -0.088 0.000 1.053 38 S HN 0.820 nan 8.310 nan 0.000 0.539 39 T N -1.183 113.218 114.554 -0.255 0.000 2.881 39 T HA -0.099 4.251 4.350 -0.001 0.000 0.270 39 T C 1.132 175.696 174.700 -0.226 0.000 1.068 39 T CA 1.481 63.302 62.100 -0.466 0.000 1.131 39 T CB -0.654 67.636 68.868 -0.962 0.000 0.871 39 T HN 0.643 nan 8.240 nan 0.000 0.479 40 E N 1.438 121.558 120.200 -0.133 0.000 2.107 40 E HA -0.013 4.336 4.350 -0.001 0.000 0.191 40 E C 2.316 178.911 176.600 -0.008 0.000 0.982 40 E CA 1.097 57.475 56.400 -0.036 0.000 0.809 40 E CB -0.220 29.455 29.700 -0.041 0.000 0.756 40 E HN 0.703 nan 8.360 nan 0.000 0.459 41 E N -0.097 120.077 120.200 -0.044 0.000 2.204 41 E HA -0.106 4.244 4.350 -0.001 0.000 0.194 41 E C 1.885 178.456 176.600 -0.049 0.000 0.989 41 E CA 0.734 57.118 56.400 -0.026 0.000 0.824 41 E CB 0.147 29.819 29.700 -0.047 0.000 0.756 41 E HN 0.070 nan 8.360 nan 0.000 0.477 42 V N 1.771 121.623 119.914 -0.104 0.000 2.453 42 V HA -0.206 3.913 4.120 -0.001 0.000 0.247 42 V C 1.573 177.465 176.094 -0.337 0.000 1.048 42 V CA 1.672 63.817 62.300 -0.259 0.000 1.049 42 V CB -0.315 31.421 31.823 -0.145 0.000 0.672 42 V HN 0.193 nan 8.190 nan 0.000 0.457 43 D N -0.856 119.526 120.400 -0.030 0.000 2.144 43 D HA -0.203 4.436 4.640 -0.001 0.000 0.199 43 D C 1.911 178.240 176.300 0.048 0.000 0.984 43 D CA 1.404 55.460 54.000 0.093 0.000 0.834 43 D CB -0.206 40.731 40.800 0.228 0.000 0.955 43 D HN 0.559 nan 8.370 nan 0.000 0.465 44 Y N 1.316 121.568 120.300 -0.079 0.000 2.263 44 Y HA -0.153 4.396 4.550 -0.001 0.000 0.292 44 Y C 2.183 178.018 175.900 -0.108 0.000 1.130 44 Y CA 0.751 58.806 58.100 -0.074 0.000 1.179 44 Y CB -0.252 38.161 38.460 -0.078 0.000 0.998 44 Y HN -0.219 nan 8.280 nan 0.000 0.532 45 V N -0.615 119.171 119.914 -0.214 0.000 2.295 45 V HA -0.325 3.795 4.120 -0.001 0.000 0.246 45 V C 2.072 178.053 176.094 -0.188 0.000 1.049 45 V CA 2.073 64.202 62.300 -0.284 0.000 1.024 45 V CB -0.977 30.662 31.823 -0.307 0.000 0.648 45 V HN 0.355 nan 8.190 nan 0.000 0.447 46 Y N 0.665 120.821 120.300 -0.239 0.000 2.200 46 Y HA -0.086 4.463 4.550 -0.001 0.000 0.290 46 Y C 2.568 178.345 175.900 -0.205 0.000 1.137 46 Y CA 0.666 58.617 58.100 -0.248 0.000 1.163 46 Y CB -1.462 36.772 38.460 -0.377 0.000 0.988 46 Y HN 0.209 nan 8.280 nan 0.000 0.518 47 A N -0.548 122.253 122.820 -0.032 0.000 1.902 47 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 47 A C 2.506 179.988 177.584 -0.170 0.000 1.181 47 A CA 2.009 54.002 52.037 -0.074 0.000 0.623 47 A CB -0.946 18.021 19.000 -0.056 0.000 0.818 47 A HN 0.395 nan 8.150 nan 0.000 0.443 48 S N -0.026 115.476 115.700 -0.329 0.000 2.368 48 S HA -0.022 4.447 4.470 -0.001 0.000 0.225 48 S C 2.301 176.770 174.600 -0.217 0.000 1.030 48 S CA 1.168 59.157 58.200 -0.352 0.000 0.999 48 S CB -0.464 62.413 63.200 -0.538 0.000 0.844 48 S HN 0.795 nan 8.310 nan 0.000 0.459 49 A N 2.139 124.852 122.820 -0.179 0.000 1.898 49 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 49 A C 2.045 179.571 177.584 -0.096 0.000 1.181 49 A CA 1.162 53.116 52.037 -0.138 0.000 0.620 49 A CB -0.320 18.617 19.000 -0.105 0.000 0.819 49 A HN 0.240 nan 8.150 nan 0.000 0.442 50 K N 0.077 120.432 120.400 -0.076 0.000 2.148 50 K HA -0.115 4.205 4.320 -0.001 0.000 0.204 50 K C 1.889 178.466 176.600 -0.038 0.000 1.050 50 K CA 1.544 57.802 56.287 -0.048 0.000 0.942 50 K CB -0.312 32.167 32.500 -0.035 0.000 0.724 50 K HN 0.609 nan 8.250 nan 0.000 0.446 51 K N 0.709 121.075 120.400 -0.056 0.000 2.097 51 K HA -0.022 4.298 4.320 -0.001 0.000 0.205 51 K C 1.848 178.428 176.600 -0.032 0.000 1.050 51 K CA 1.094 57.355 56.287 -0.044 0.000 0.938 51 K CB 0.037 32.498 32.500 -0.065 0.000 0.718 51 K HN 0.080 nan 8.250 nan 0.000 0.442 52 A N 0.531 123.320 122.820 -0.051 0.000 2.132 52 A HA -0.053 4.266 4.320 -0.001 0.000 0.213 52 A C 1.942 179.544 177.584 0.031 0.000 1.154 52 A CA 0.316 52.335 52.037 -0.030 0.000 0.753 52 A CB -0.214 18.730 19.000 -0.092 0.000 0.826 52 A HN 0.314 nan 8.150 nan 0.000 0.469 53 Q N 0.450 120.266 119.800 0.027 0.000 2.045 53 Q HA -0.160 4.179 4.340 -0.001 0.000 0.206 53 Q C -0.676 175.399 176.000 0.125 0.000 0.991 53 Q CA 2.380 58.239 55.803 0.094 0.000 0.851 53 Q CB -1.240 27.527 28.738 0.050 0.000 0.911 53 Q HN 0.424 nan 8.270 nan 0.000 0.418 54 P HA -0.142 nan 4.420 nan 0.000 0.215 54 P C 0.843 178.180 177.300 0.062 0.000 1.157 54 P CA 2.307 65.437 63.100 0.050 0.000 0.874 54 P CB -0.343 31.375 31.700 0.030 0.000 0.790 55 A N -1.569 121.302 122.820 0.086 0.000 2.015 55 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 55 A C 2.183 179.862 177.584 0.159 0.000 1.163 55 A CA 0.895 52.990 52.037 0.097 0.000 0.646 55 A CB -1.775 17.282 19.000 0.095 0.000 0.806 55 A HN 0.332 nan 8.150 nan 0.000 0.448 56 W N 0.697 121.982 121.300 -0.025 0.000 2.409 56 W HA -0.121 4.538 4.660 -0.001 0.000 0.299 56 W C 2.279 178.770 176.519 -0.047 0.000 1.203 56 W CA 1.322 58.651 57.345 -0.026 0.000 1.298 56 W CB -0.174 29.266 29.460 -0.033 0.000 1.127 56 W HN 0.376 nan 8.180 nan 0.000 0.528 57 R N 0.976 121.468 120.500 -0.014 0.000 2.120 57 R HA -0.130 4.209 4.340 -0.001 0.000 0.234 57 R C 2.135 178.316 176.300 -0.198 0.000 1.123 57 R CA 1.576 57.580 56.100 -0.160 0.000 0.975 57 R CB -0.568 29.702 30.300 -0.051 0.000 0.866 57 R HN 0.102 nan 8.270 nan 0.000 0.446 58 A N 1.120 123.872 122.820 -0.112 0.000 2.119 58 A HA 0.091 4.410 4.320 -0.001 0.000 0.217 58 A C 1.062 178.564 177.584 -0.136 0.000 1.153 58 A CA 0.316 52.293 52.037 -0.099 0.000 0.692 58 A CB -0.179 18.799 19.000 -0.036 0.000 0.799 58 A HN 0.226 nan 8.150 nan 0.000 0.458 59 L N 0.830 121.936 121.223 -0.195 0.000 2.472 59 L HA 0.195 4.534 4.340 -0.001 0.000 0.260 59 L C 1.092 177.793 176.870 -0.282 0.000 1.209 59 L CA -0.363 54.353 54.840 -0.207 0.000 0.817 59 L CB 0.782 42.688 42.059 -0.255 0.000 1.106 59 L HN 0.402 nan 8.230 nan 0.000 0.479 60 S N -0.390 115.188 115.700 -0.204 0.000 2.632 60 S HA 0.142 4.611 4.470 -0.001 0.000 0.267 60 S C 0.815 175.281 174.600 -0.224 0.000 1.276 60 S CA -0.493 57.597 58.200 -0.184 0.000 0.998 60 S CB 0.517 63.674 63.200 -0.071 0.000 0.953 60 S HN 0.425 nan 8.310 nan 0.000 0.547 61 Y N 0.472 120.697 120.300 -0.126 0.000 2.165 61 Y HA -0.095 4.454 4.550 -0.001 0.000 0.286 61 Y C 2.261 178.099 175.900 -0.104 0.000 1.155 61 Y CA 1.426 59.450 58.100 -0.126 0.000 1.164 61 Y CB -0.612 37.792 38.460 -0.093 0.000 0.978 61 Y HN 0.691 nan 8.280 nan 0.000 0.513 62 I N 0.507 121.123 120.570 0.077 0.000 2.264 62 I HA -0.300 3.869 4.170 -0.001 0.000 0.248 62 I C 1.986 178.096 176.117 -0.012 0.000 1.111 62 I CA 1.764 63.081 61.300 0.029 0.000 1.382 62 I CB -0.386 37.624 38.000 0.016 0.000 1.060 62 I HN 0.248 nan 8.210 nan 0.000 0.418 63 E N -0.226 119.941 120.200 -0.054 0.000 2.107 63 E HA -0.178 4.171 4.350 -0.001 0.000 0.191 63 E C 2.327 178.906 176.600 -0.036 0.000 0.982 63 E CA 0.829 57.177 56.400 -0.086 0.000 0.809 63 E CB -0.166 29.482 29.700 -0.088 0.000 0.756 63 E HN 0.485 nan 8.360 nan 0.000 0.459 64 R N 0.379 120.835 120.500 -0.074 0.000 2.115 64 R HA -0.030 4.309 4.340 -0.001 0.000 0.230 64 R C 2.281 178.645 176.300 0.108 0.000 1.111 64 R CA 0.957 57.041 56.100 -0.026 0.000 0.976 64 R CB -0.153 29.935 30.300 -0.354 0.000 0.870 64 R HN 0.087 nan 8.270 nan 0.000 0.445 65 A N 1.157 123.990 122.820 0.023 0.000 1.929 65 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 65 A C 2.338 179.889 177.584 -0.054 0.000 1.176 65 A CA 1.376 53.377 52.037 -0.060 0.000 0.628 65 A CB -0.408 18.566 19.000 -0.043 0.000 0.816 65 A HN 0.352 nan 8.150 nan 0.000 0.444 66 A N -1.264 121.583 122.820 0.046 0.000 1.902 66 A HA -0.079 4.241 4.320 -0.001 0.000 0.217 66 A C 2.072 179.698 177.584 0.071 0.000 1.181 66 A CA 1.581 53.658 52.037 0.066 0.000 0.623 66 A CB -0.773 18.194 19.000 -0.055 0.000 0.818 66 A HN 0.531 nan 8.150 nan 0.000 0.443 67 Y N 0.108 120.459 120.300 0.085 0.000 2.114 67 Y HA -0.149 4.400 4.550 -0.001 0.000 0.284 67 Y C 2.276 178.199 175.900 0.039 0.000 1.143 67 Y CA 1.501 59.663 58.100 0.104 0.000 1.135 67 Y CB -0.607 37.992 38.460 0.232 0.000 0.980 67 Y HN 0.185 nan 8.280 nan 0.000 0.499 68 L N -1.234 120.102 121.223 0.189 0.000 2.079 68 L HA -0.279 4.060 4.340 -0.001 0.000 0.210 68 L C 2.402 179.248 176.870 -0.039 0.000 1.081 68 L CA 1.272 56.125 54.840 0.022 0.000 0.752 68 L CB -0.669 41.377 42.059 -0.022 0.000 0.896 68 L HN 0.348 nan 8.230 nan 0.000 0.433 69 H N -0.022 119.066 119.070 0.031 0.000 2.387 69 H HA -0.161 4.395 4.556 -0.001 0.000 0.299 69 H C 2.231 177.542 175.328 -0.028 0.000 1.090 69 H CA 1.286 57.331 56.048 -0.005 0.000 1.332 69 H CB 0.044 29.803 29.762 -0.005 0.000 1.386 69 H HN 0.288 nan 8.280 nan 0.000 0.516 70 K N 0.645 121.108 120.400 0.105 0.000 2.097 70 K HA -0.071 4.249 4.320 -0.001 0.000 0.205 70 K C 2.115 178.689 176.600 -0.043 0.000 1.050 70 K CA 0.805 57.114 56.287 0.037 0.000 0.938 70 K CB 0.131 32.667 32.500 0.059 0.000 0.718 70 K HN -0.028 nan 8.250 nan 0.000 0.442 71 V N 1.336 121.176 119.914 -0.123 0.000 2.332 71 V HA -0.269 3.851 4.120 -0.001 0.000 0.248 71 V C 2.406 178.358 176.094 -0.237 0.000 1.055 71 V CA 2.064 64.171 62.300 -0.321 0.000 1.038 71 V CB -0.705 30.716 31.823 -0.671 0.000 0.651 71 V HN 0.471 nan 8.190 nan 0.000 0.450 72 A N -0.175 122.564 122.820 -0.136 0.000 1.933 72 A HA -0.231 4.088 4.320 -0.001 0.000 0.218 72 A C 1.981 179.536 177.584 -0.047 0.000 1.175 72 A CA 1.934 53.928 52.037 -0.072 0.000 0.628 72 A CB -0.578 18.425 19.000 0.005 0.000 0.814 72 A HN 0.543 nan 8.150 nan 0.000 0.444 73 D N 0.093 120.475 120.400 -0.030 0.000 2.144 73 D HA -0.100 4.539 4.640 -0.001 0.000 0.199 73 D C 1.844 178.123 176.300 -0.035 0.000 0.984 73 D CA 1.078 55.063 54.000 -0.025 0.000 0.834 73 D CB -0.331 40.460 40.800 -0.015 0.000 0.955 73 D HN 0.533 nan 8.370 nan 0.000 0.465 74 I N 0.499 121.038 120.570 -0.052 0.000 2.252 74 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 74 I C 2.409 178.497 176.117 -0.049 0.000 1.102 74 I CA 0.622 61.892 61.300 -0.050 0.000 1.385 74 I CB -0.145 37.814 38.000 -0.068 0.000 1.064 74 I HN -0.025 nan 8.210 nan 0.000 0.414 75 L N -0.336 120.845 121.223 -0.071 0.000 2.046 75 L HA -0.240 4.099 4.340 -0.001 0.000 0.208 75 L C 2.696 179.546 176.870 -0.035 0.000 1.077 75 L CA 1.122 55.929 54.840 -0.055 0.000 0.747 75 L CB -0.442 41.574 42.059 -0.072 0.000 0.896 75 L HN 0.302 nan 8.230 nan 0.000 0.432 76 M N -0.754 118.826 119.600 -0.033 0.000 2.159 76 M HA -0.200 4.279 4.480 -0.001 0.000 0.263 76 M C 2.328 178.618 176.300 -0.017 0.000 1.063 76 M CA 1.515 56.801 55.300 -0.024 0.000 1.110 76 M CB -1.167 31.421 32.600 -0.021 0.000 1.374 76 M HN 0.242 nan 8.290 nan 0.000 0.411 77 R N 0.391 120.882 120.500 -0.016 0.000 2.075 77 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 77 R C 0.261 176.560 176.300 -0.002 0.000 1.126 77 R CA 1.468 57.562 56.100 -0.008 0.000 0.963 77 R CB 0.044 30.339 30.300 -0.009 0.000 0.858 77 R HN 0.253 nan 8.270 nan 0.000 0.435 78 D N 0.602 121.000 120.400 -0.003 0.000 2.395 78 D HA -0.008 4.631 4.640 -0.001 0.000 0.226 78 D C 0.993 177.298 176.300 0.008 0.000 1.146 78 D CA 0.142 54.146 54.000 0.007 0.000 0.830 78 D CB 0.555 41.360 40.800 0.009 0.000 0.958 78 D HN 0.456 nan 8.370 nan 0.000 0.501 79 K N 0.665 121.064 120.400 -0.002 0.000 2.063 79 K HA -0.178 4.141 4.320 -0.001 0.000 0.208 79 K C 1.302 177.896 176.600 -0.011 0.000 1.048 79 K CA 1.114 57.392 56.287 -0.016 0.000 0.928 79 K CB -0.022 32.458 32.500 -0.032 0.000 0.713 79 K HN -0.092 nan 8.250 nan 0.000 0.442 80 E N 1.297 121.513 120.200 0.027 0.000 2.072 80 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 80 E C 1.941 178.614 176.600 0.120 0.000 0.985 80 E CA 1.161 57.619 56.400 0.097 0.000 0.801 80 E CB -0.004 29.775 29.700 0.133 0.000 0.750 80 E HN 0.340 nan 8.360 nan 0.000 0.452 81 K N 0.423 120.868 120.400 0.076 0.000 2.002 81 K HA -0.106 4.214 4.320 -0.001 0.000 0.209 81 K C 1.977 178.619 176.600 0.071 0.000 1.048 81 K CA 1.344 57.673 56.287 0.070 0.000 0.930 81 K CB -0.120 32.407 32.500 0.046 0.000 0.714 81 K HN 0.072 nan 8.250 nan 0.000 0.438 82 I N -0.035 120.564 120.570 0.049 0.000 2.286 82 I HA -0.146 4.023 4.170 -0.001 0.000 0.245 82 I C 2.431 178.566 176.117 0.030 0.000 1.104 82 I CA 1.215 62.540 61.300 0.042 0.000 1.397 82 I CB -0.583 37.435 38.000 0.030 0.000 1.072 82 I HN 0.346 nan 8.210 nan 0.000 0.417 83 G N 0.787 109.586 108.800 -0.002 0.000 2.442 83 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.219 83 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.219 83 G C 1.882 176.804 174.900 0.037 0.000 1.141 83 G CA 0.893 45.950 45.100 -0.071 0.000 0.763 83 G HN 0.486 nan 8.290 nan 0.000 0.554 84 A N 0.787 123.722 122.820 0.192 0.000 1.883 84 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 84 A C 2.403 180.080 177.584 0.155 0.000 1.186 84 A CA 1.478 53.685 52.037 0.284 0.000 0.624 84 A CB -0.348 18.781 19.000 0.214 0.000 0.822 84 A HN 0.395 nan 8.150 nan 0.000 0.444 85 I N -0.939 119.691 120.570 0.100 0.000 2.406 85 I HA -0.139 4.030 4.170 -0.001 0.000 0.249 85 I C 2.333 178.479 176.117 0.048 0.000 1.122 85 I CA 0.784 62.124 61.300 0.066 0.000 1.431 85 I CB -0.191 37.841 38.000 0.054 0.000 1.087 85 I HN 0.394 nan 8.210 nan 0.000 0.424 86 L N 0.237 121.483 121.223 0.038 0.000 2.083 86 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 86 L C 2.530 179.414 176.870 0.024 0.000 1.083 86 L CA 1.874 56.726 54.840 0.020 0.000 0.752 86 L CB -0.773 41.284 42.059 -0.005 0.000 0.899 86 L HN 0.141 nan 8.230 nan 0.000 0.433 87 S N -0.722 115.003 115.700 0.042 0.000 2.368 87 S HA -0.213 4.256 4.470 -0.001 0.000 0.225 87 S C 2.035 176.685 174.600 0.084 0.000 1.030 87 S CA 1.681 59.919 58.200 0.064 0.000 0.999 87 S CB -0.170 63.117 63.200 0.146 0.000 0.844 87 S HN 0.616 nan 8.310 nan 0.000 0.459 88 K N 0.474 120.924 120.400 0.083 0.000 2.167 88 K HA 0.071 4.390 4.320 -0.001 0.000 0.203 88 K C 2.258 178.901 176.600 0.071 0.000 1.052 88 K CA 1.088 57.421 56.287 0.076 0.000 0.956 88 K CB -0.110 32.431 32.500 0.068 0.000 0.735 88 K HN 0.475 nan 8.250 nan 0.000 0.451 89 E N 0.739 120.976 120.200 0.061 0.000 2.107 89 E HA -0.123 4.226 4.350 -0.001 0.000 0.191 89 E C 1.209 177.864 176.600 0.093 0.000 0.982 89 E CA 1.299 57.733 56.400 0.058 0.000 0.809 89 E CB 0.439 30.157 29.700 0.031 0.000 0.756 89 E HN 0.196 nan 8.360 nan 0.000 0.459 90 V N -3.358 116.629 119.914 0.122 0.000 3.276 90 V HA 0.578 4.697 4.120 -0.001 0.000 0.319 90 V C 0.458 176.700 176.094 0.246 0.000 1.427 90 V CA 0.116 62.540 62.300 0.206 0.000 1.102 90 V CB 0.028 32.017 31.823 0.277 0.000 1.020 90 V HN 0.190 nan 8.190 nan 0.000 0.456 91 A N 0.297 123.218 122.820 0.169 0.000 2.739 91 A HA -0.262 4.058 4.320 -0.001 0.000 0.296 91 A C 0.401 178.130 177.584 0.241 0.000 1.488 91 A CA 1.664 53.803 52.037 0.170 0.000 0.746 91 A CB -2.020 17.065 19.000 0.143 0.000 1.047 91 A HN 0.957 nan 8.150 nan 0.000 0.477 92 K N 0.269 120.762 120.400 0.156 0.000 2.164 92 K HA 0.542 4.861 4.320 -0.001 0.000 0.258 92 K C 0.845 177.465 176.600 0.034 0.000 0.951 92 K CA 0.019 56.335 56.287 0.048 0.000 0.844 92 K CB 1.095 33.450 32.500 -0.242 0.000 1.099 92 K HN 0.900 nan 8.250 nan 0.000 0.435 93 G N 2.409 111.228 108.800 0.031 0.000 2.391 93 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.234 93 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.234 93 G C 0.328 175.253 174.900 0.042 0.000 1.284 93 G CA -0.011 45.122 45.100 0.055 0.000 0.873 93 G HN 0.846 nan 8.290 nan 0.000 0.549 94 Y N 1.699 121.994 120.300 -0.007 0.000 2.081 94 Y HA -0.228 4.321 4.550 -0.001 0.000 0.280 94 Y C 2.762 178.651 175.900 -0.017 0.000 1.163 94 Y CA 2.428 60.522 58.100 -0.010 0.000 1.135 94 Y CB -0.083 38.377 38.460 -0.001 0.000 0.970 94 Y HN 0.585 nan 8.280 nan 0.000 0.498 95 K N -0.661 119.691 120.400 -0.080 0.000 2.063 95 K HA -0.202 4.117 4.320 -0.001 0.000 0.208 95 K C 2.542 179.032 176.600 -0.182 0.000 1.048 95 K CA 1.540 57.734 56.287 -0.155 0.000 0.928 95 K CB -0.444 32.055 32.500 -0.001 0.000 0.713 95 K HN 0.285 nan 8.250 nan 0.000 0.442 96 S N 0.410 116.032 115.700 -0.130 0.000 2.383 96 S HA -0.094 4.375 4.470 -0.001 0.000 0.227 96 S C 2.015 176.506 174.600 -0.183 0.000 1.026 96 S CA 1.067 59.186 58.200 -0.135 0.000 0.981 96 S CB -0.121 63.003 63.200 -0.126 0.000 0.818 96 S HN 0.370 nan 8.310 nan 0.000 0.472 97 A N 0.663 123.352 122.820 -0.218 0.000 1.930 97 A HA 0.020 4.339 4.320 -0.001 0.000 0.217 97 A C 2.249 179.700 177.584 -0.223 0.000 1.175 97 A CA 1.648 53.557 52.037 -0.214 0.000 0.627 97 A CB -0.827 18.063 19.000 -0.182 0.000 0.815 97 A HN 0.455 nan 8.150 nan 0.000 0.443 98 V N -0.269 119.449 119.914 -0.327 0.000 2.667 98 V HA -0.152 3.967 4.120 -0.001 0.000 0.252 98 V C 2.658 178.656 176.094 -0.159 0.000 1.065 98 V CA 2.036 64.171 62.300 -0.275 0.000 1.083 98 V CB -0.507 31.085 31.823 -0.385 0.000 0.692 98 V HN 0.536 nan 8.190 nan 0.000 0.468 99 S N -0.423 115.192 115.700 -0.142 0.000 2.383 99 S HA -0.218 4.251 4.470 -0.001 0.000 0.227 99 S C 1.996 176.559 174.600 -0.061 0.000 1.026 99 S CA 1.572 59.719 58.200 -0.088 0.000 0.981 99 S CB -0.196 62.959 63.200 -0.075 0.000 0.818 99 S HN 0.760 nan 8.310 nan 0.000 0.472 100 E N 0.986 121.152 120.200 -0.056 0.000 2.085 100 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 100 E C 1.843 178.435 176.600 -0.014 0.000 0.994 100 E CA 1.322 57.719 56.400 -0.005 0.000 0.801 100 E CB -0.047 29.654 29.700 0.002 0.000 0.743 100 E HN 0.303 nan 8.360 nan 0.000 0.453 101 V N 0.526 120.417 119.914 -0.037 0.000 2.343 101 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 101 V C 2.447 178.521 176.094 -0.033 0.000 1.051 101 V CA 1.455 63.737 62.300 -0.030 0.000 1.036 101 V CB -0.323 31.477 31.823 -0.039 0.000 0.654 101 V HN 0.215 nan 8.190 nan 0.000 0.451 102 V N 0.094 119.982 119.914 -0.043 0.000 2.343 102 V HA -0.260 3.860 4.120 -0.001 0.000 0.247 102 V C 2.549 178.620 176.094 -0.038 0.000 1.051 102 V CA 2.360 64.637 62.300 -0.040 0.000 1.036 102 V CB -0.823 30.973 31.823 -0.044 0.000 0.654 102 V HN 0.488 nan 8.190 nan 0.000 0.451 103 R N -0.187 120.287 120.500 -0.043 0.000 2.148 103 R HA -0.136 4.204 4.340 -0.001 0.000 0.227 103 R C 2.244 178.516 176.300 -0.047 0.000 1.103 103 R CA 1.756 57.823 56.100 -0.055 0.000 0.983 103 R CB -0.278 29.981 30.300 -0.068 0.000 0.874 103 R HN 0.549 nan 8.270 nan 0.000 0.451 104 T N 0.298 114.833 114.554 -0.031 0.000 2.821 104 T HA -0.049 4.300 4.350 -0.001 0.000 0.267 104 T C 1.767 176.455 174.700 -0.019 0.000 1.046 104 T CA 1.191 63.278 62.100 -0.021 0.000 1.139 104 T CB -0.127 68.738 68.868 -0.005 0.000 0.871 104 T HN 0.407 nan 8.240 nan 0.000 0.454 105 A N 1.714 124.520 122.820 -0.023 0.000 1.930 105 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 105 A C 2.196 179.785 177.584 0.009 0.000 1.175 105 A CA 1.377 53.404 52.037 -0.018 0.000 0.627 105 A CB -0.456 18.531 19.000 -0.022 0.000 0.815 105 A HN 0.552 nan 8.150 nan 0.000 0.443 106 E N -0.127 120.074 120.200 0.001 0.000 2.077 106 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 106 E C 1.861 178.487 176.600 0.043 0.000 0.989 106 E CA 1.364 57.774 56.400 0.017 0.000 0.800 106 E CB -0.325 29.360 29.700 -0.025 0.000 0.746 106 E HN 0.710 nan 8.360 nan 0.000 0.452 107 I N 0.920 121.493 120.570 0.006 0.000 2.315 107 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 107 I C 2.359 178.520 176.117 0.072 0.000 1.117 107 I CA 0.905 62.218 61.300 0.022 0.000 1.404 107 I CB -0.240 37.746 38.000 -0.024 0.000 1.071 107 I HN 0.100 nan 8.210 nan 0.000 0.419 108 I N 0.876 121.474 120.570 0.046 0.000 2.226 108 I HA -0.275 3.895 4.170 -0.001 0.000 0.245 108 I C 2.270 178.409 176.117 0.036 0.000 1.100 108 I CA 1.261 62.582 61.300 0.036 0.000 1.374 108 I CB -0.494 37.503 38.000 -0.005 0.000 1.057 108 I HN 0.310 nan 8.210 nan 0.000 0.413 109 N N 0.246 118.999 118.700 0.088 0.000 2.142 109 N HA -0.219 4.521 4.740 -0.001 0.000 0.186 109 N C 1.878 177.481 175.510 0.155 0.000 1.023 109 N CA 1.386 54.535 53.050 0.164 0.000 0.852 109 N CB -0.427 38.198 38.487 0.230 0.000 0.998 109 N HN 0.342 nan 8.380 nan 0.000 0.424 110 Y N 1.602 121.925 120.300 0.037 0.000 2.224 110 Y HA -0.102 4.447 4.550 -0.001 0.000 0.289 110 Y C 2.313 178.216 175.900 0.004 0.000 1.146 110 Y CA 1.526 59.639 58.100 0.022 0.000 1.182 110 Y CB -0.242 38.220 38.460 0.002 0.000 0.983 110 Y HN 0.068 nan 8.280 nan 0.000 0.524 111 A N -0.169 122.751 122.820 0.166 0.000 1.969 111 A HA -0.048 4.272 4.320 -0.001 0.000 0.218 111 A C 2.343 179.923 177.584 -0.006 0.000 1.169 111 A CA 1.424 53.513 52.037 0.087 0.000 0.635 111 A CB -1.233 17.821 19.000 0.090 0.000 0.810 111 A HN 0.526 nan 8.150 nan 0.000 0.445 112 A N -0.296 122.486 122.820 -0.062 0.000 1.873 112 A HA -0.116 4.204 4.320 -0.001 0.000 0.215 112 A C 1.943 179.459 177.584 -0.112 0.000 1.186 112 A CA 1.624 53.572 52.037 -0.149 0.000 0.616 112 A CB -0.328 18.390 19.000 -0.470 0.000 0.823 112 A HN 0.409 nan 8.150 nan 0.000 0.442 113 E N -0.601 119.538 120.200 -0.101 0.000 2.216 113 E HA -0.112 4.238 4.350 -0.001 0.000 0.192 113 E C 1.884 178.378 176.600 -0.176 0.000 0.988 113 E CA 1.207 57.544 56.400 -0.105 0.000 0.834 113 E CB -0.166 29.471 29.700 -0.104 0.000 0.772 113 E HN 0.736 nan 8.360 nan 0.000 0.479 114 E N 0.535 120.607 120.200 -0.215 0.000 2.072 114 E HA -0.063 4.286 4.350 -0.001 0.000 0.190 114 E C 2.001 178.520 176.600 -0.135 0.000 0.982 114 E CA 1.350 57.635 56.400 -0.193 0.000 0.803 114 E CB -0.510 29.110 29.700 -0.133 0.000 0.755 114 E HN 0.211 nan 8.360 nan 0.000 0.453 115 G N 0.416 109.159 108.800 -0.095 0.000 2.484 115 G HA2 -0.120 3.840 3.960 -0.001 0.000 0.218 115 G HA3 -0.120 3.840 3.960 -0.001 0.000 0.218 115 G C 1.351 176.139 174.900 -0.187 0.000 1.130 115 G CA 0.836 45.886 45.100 -0.084 0.000 0.784 115 G HN 0.388 nan 8.290 nan 0.000 0.543 116 L N -1.720 119.402 121.223 -0.169 0.000 2.554 116 L HA 0.406 4.745 4.340 -0.001 0.000 0.226 116 L C 1.530 178.187 176.870 -0.356 0.000 1.137 116 L CA 0.451 55.142 54.840 -0.248 0.000 0.863 116 L CB -0.059 41.964 42.059 -0.061 0.000 0.985 116 L HN -0.075 nan 8.230 nan 0.000 0.451 117 R N 0.398 120.728 120.500 -0.283 0.000 3.534 117 R HA 0.357 4.696 4.340 -0.001 0.000 0.312 117 R C -0.307 175.837 176.300 -0.259 0.000 1.419 117 R CA -0.255 55.704 56.100 -0.234 0.000 1.262 117 R CB -0.028 30.176 30.300 -0.160 0.000 1.437 117 R HN 0.298 nan 8.270 nan 0.000 0.627 118 M N 2.357 121.709 119.600 -0.413 0.000 2.162 118 M HA 0.071 4.550 4.480 -0.001 0.000 0.356 118 M C -0.358 175.802 176.300 -0.234 0.000 1.303 118 M CA 0.413 55.506 55.300 -0.344 0.000 1.116 118 M CB 0.461 32.748 32.600 -0.522 0.000 1.632 118 M HN 0.229 nan 8.290 nan 0.000 0.469 119 E N 3.371 123.493 120.200 -0.130 0.000 2.356 119 E HA 0.763 5.113 4.350 -0.001 0.000 0.275 119 E C -0.812 175.763 176.600 -0.041 0.000 0.904 119 E CA -1.339 55.014 56.400 -0.078 0.000 0.757 119 E CB 1.430 31.088 29.700 -0.070 0.000 1.232 119 E HN 0.667 nan 8.360 nan 0.000 0.442 120 G N 0.894 109.682 108.800 -0.020 0.000 2.702 120 G HA2 0.560 4.519 3.960 -0.001 0.000 0.254 120 G HA3 0.560 4.519 3.960 -0.001 0.000 0.254 120 G C -0.799 174.099 174.900 -0.003 0.000 1.380 120 G CA -0.632 44.465 45.100 -0.005 0.000 1.042 120 G HN 0.741 nan 8.290 nan 0.000 0.557 121 E N -2.128 118.074 120.200 0.004 0.000 2.393 121 E HA 0.583 4.932 4.350 -0.001 0.000 0.273 121 E C -1.796 174.808 176.600 0.007 0.000 0.918 121 E CA -0.910 55.492 56.400 0.003 0.000 0.773 121 E CB 2.329 32.029 29.700 0.000 0.000 1.275 121 E HN 0.235 nan 8.360 nan 0.000 0.451 122 V N 2.105 122.020 119.914 0.003 0.000 2.444 122 V HA 0.379 4.498 4.120 -0.001 0.000 0.294 122 V C -0.303 175.784 176.094 -0.013 0.000 1.022 122 V CA -0.708 61.591 62.300 -0.002 0.000 0.850 122 V CB 0.957 32.781 31.823 0.001 0.000 0.992 122 V HN 0.540 nan 8.190 nan 0.000 0.426 123 L N 3.666 124.875 121.223 -0.022 0.000 2.331 123 L HA 0.668 5.007 4.340 -0.001 0.000 0.275 123 L C -0.065 176.782 176.870 -0.037 0.000 1.022 123 L CA -0.762 54.064 54.840 -0.023 0.000 0.812 123 L CB 1.780 43.826 42.059 -0.021 0.000 1.257 123 L HN 0.485 nan 8.230 nan 0.000 0.435 124 E N 1.314 121.501 120.200 -0.022 0.000 2.174 124 E HA 0.185 4.534 4.350 -0.001 0.000 0.282 124 E C 0.680 177.277 176.600 -0.006 0.000 0.992 124 E CA -0.203 56.183 56.400 -0.024 0.000 0.803 124 E CB 2.010 31.704 29.700 -0.010 0.000 1.090 124 E HN 0.809 nan 8.360 nan 0.000 0.396 125 G N 2.635 111.424 108.800 -0.020 0.000 2.421 125 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.217 125 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.217 125 G C 1.248 176.177 174.900 0.048 0.000 1.143 125 G CA 0.599 45.704 45.100 0.007 0.000 0.784 125 G HN 0.578 nan 8.290 nan 0.000 0.541 126 G N 0.323 109.138 108.800 0.024 0.000 2.708 126 G HA2 0.043 4.002 3.960 -0.001 0.000 0.210 126 G HA3 0.043 4.002 3.960 -0.001 0.000 0.210 126 G C 1.788 176.710 174.900 0.038 0.000 1.141 126 G CA 1.012 46.128 45.100 0.027 0.000 0.788 126 G HN 0.391 nan 8.290 nan 0.000 0.531 127 S N -0.453 115.284 115.700 0.061 0.000 2.414 127 S HA 0.051 4.521 4.470 -0.001 0.000 0.227 127 S C 1.612 176.276 174.600 0.106 0.000 1.022 127 S CA 0.370 58.611 58.200 0.069 0.000 0.958 127 S CB -0.147 63.100 63.200 0.078 0.000 0.797 127 S HN 0.458 nan 8.310 nan 0.000 0.493 128 F N 1.210 121.151 119.950 -0.015 0.000 2.559 128 F HA 0.372 4.898 4.527 -0.001 0.000 0.286 128 F C 0.577 176.370 175.800 -0.012 0.000 1.108 128 F CA 0.139 58.132 58.000 -0.012 0.000 1.436 128 F CB 0.719 39.712 39.000 -0.012 0.000 1.130 128 F HN 0.018 nan 8.300 nan 0.000 0.584 129 E N -0.673 119.606 120.200 0.132 0.000 2.311 129 E HA 0.423 4.772 4.350 -0.001 0.000 0.281 129 E C 0.079 176.701 176.600 0.036 0.000 0.905 129 E CA 0.096 56.533 56.400 0.062 0.000 0.778 129 E CB 1.813 31.609 29.700 0.160 0.000 1.240 129 E HN 0.076 nan 8.360 nan 0.000 0.410 130 A N 3.794 126.616 122.820 0.004 0.000 1.908 130 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 130 A C 2.049 179.638 177.584 0.008 0.000 1.181 130 A CA 2.106 54.143 52.037 0.001 0.000 0.627 130 A CB -0.679 18.316 19.000 -0.010 0.000 0.818 130 A HN 0.703 nan 8.150 nan 0.000 0.445 131 A N -1.048 121.780 122.820 0.014 0.000 2.070 131 A HA 0.027 4.346 4.320 -0.001 0.000 0.220 131 A C 1.951 179.544 177.584 0.015 0.000 1.159 131 A CA 1.693 53.739 52.037 0.014 0.000 0.656 131 A CB -0.415 18.596 19.000 0.018 0.000 0.800 131 A HN 0.394 nan 8.150 nan 0.000 0.453 132 S N -0.561 115.153 115.700 0.023 0.000 2.583 132 S HA 0.073 4.543 4.470 -0.001 0.000 0.239 132 S C 1.427 176.027 174.600 -0.000 0.000 0.966 132 S CA 0.221 58.429 58.200 0.015 0.000 0.973 132 S CB 0.063 63.282 63.200 0.032 0.000 0.794 132 S HN 0.822 nan 8.310 nan 0.000 0.463 133 K N 1.336 121.735 120.400 -0.002 0.000 2.280 133 K HA 0.014 4.333 4.320 -0.001 0.000 0.202 133 K C 1.255 177.837 176.600 -0.031 0.000 1.047 133 K CA 1.184 57.465 56.287 -0.012 0.000 0.942 133 K CB -0.098 32.397 32.500 -0.007 0.000 0.739 133 K HN -0.000 nan 8.250 nan 0.000 0.457 134 K N 1.164 121.543 120.400 -0.034 0.000 2.404 134 K HA 0.111 4.431 4.320 -0.001 0.000 0.194 134 K C -0.204 176.335 176.600 -0.101 0.000 1.023 134 K CA 0.060 56.316 56.287 -0.052 0.000 1.094 134 K CB 0.523 33.007 32.500 -0.028 0.000 0.841 134 K HN 0.067 nan 8.250 nan 0.000 0.523 135 K N 1.799 122.138 120.400 -0.101 0.000 2.213 135 K HA 0.309 4.628 4.320 -0.001 0.000 0.270 135 K C -0.733 175.757 176.600 -0.184 0.000 1.002 135 K CA -0.588 55.610 56.287 -0.148 0.000 0.868 135 K CB 0.626 33.077 32.500 -0.082 0.000 1.093 135 K HN 0.076 nan 8.250 nan 0.000 0.454 136 I N -0.153 120.230 120.570 -0.312 0.000 3.002 136 I HA 0.734 4.904 4.170 -0.001 0.000 0.310 136 I C -1.216 174.763 176.117 -0.230 0.000 1.087 136 I CA -1.174 59.968 61.300 -0.264 0.000 1.017 136 I CB 2.430 40.250 38.000 -0.300 0.000 1.226 136 I HN 0.546 nan 8.210 nan 0.000 0.443 137 A N 3.885 126.635 122.820 -0.116 0.000 2.311 137 A HA 0.687 5.006 4.320 -0.001 0.000 0.306 137 A C -0.805 176.778 177.584 -0.001 0.000 1.189 137 A CA -0.579 51.431 52.037 -0.044 0.000 0.791 137 A CB 1.246 20.227 19.000 -0.032 0.000 1.172 137 A HN 0.536 nan 8.150 nan 0.000 0.481 138 V N 3.897 123.845 119.914 0.057 0.000 2.353 138 V HA 0.257 4.377 4.120 -0.001 0.000 0.264 138 V C -0.128 175.999 176.094 0.055 0.000 1.049 138 V CA -0.244 62.101 62.300 0.076 0.000 0.896 138 V CB 0.889 32.799 31.823 0.145 0.000 1.025 138 V HN 0.580 nan 8.190 nan 0.000 0.475 139 V N 6.877 126.811 119.914 0.034 0.000 2.347 139 V HA 0.532 4.651 4.120 -0.001 0.000 0.280 139 V C 0.193 176.303 176.094 0.026 0.000 1.021 139 V CA -0.661 61.655 62.300 0.027 0.000 0.847 139 V CB 1.231 33.063 31.823 0.015 0.000 0.990 139 V HN 0.820 nan 8.190 nan 0.000 0.444 140 R N 3.634 124.152 120.500 0.031 0.000 2.740 140 R HA 0.617 4.957 4.340 -0.001 0.000 0.282 140 R C -0.374 175.948 176.300 0.037 0.000 0.969 140 R CA -0.960 55.160 56.100 0.034 0.000 0.918 140 R CB 2.217 32.542 30.300 0.042 0.000 1.175 140 R HN 0.558 nan 8.270 nan 0.000 0.464 141 R N 1.674 122.199 120.500 0.043 0.000 2.539 141 R HA 0.184 4.523 4.340 -0.001 0.000 0.275 141 R C -0.291 176.047 176.300 0.063 0.000 1.077 141 R CA 0.111 56.241 56.100 0.049 0.000 1.097 141 R CB 0.835 31.162 30.300 0.045 0.000 1.018 141 R HN 0.624 nan 8.270 nan 0.000 0.483 142 E N 2.078 122.307 120.200 0.049 0.000 2.383 142 E HA 0.340 4.689 4.350 -0.001 0.000 0.275 142 E C -2.495 174.126 176.600 0.034 0.000 0.918 142 E CA -1.998 54.424 56.400 0.038 0.000 0.764 142 E CB 2.988 32.704 29.700 0.027 0.000 1.252 142 E HN 0.338 nan 8.360 nan 0.000 0.449 143 P HA -0.017 nan 4.420 nan 0.000 0.274 143 P C 0.802 178.119 177.300 0.030 0.000 1.237 143 P CA -0.091 63.024 63.100 0.024 0.000 0.793 143 P CB 0.959 32.675 31.700 0.027 0.000 0.977 144 V N -1.602 118.331 119.914 0.030 0.000 3.235 144 V HA 0.344 4.463 4.120 -0.001 0.000 0.259 144 V C 1.139 177.262 176.094 0.048 0.000 1.133 144 V CA 1.437 63.770 62.300 0.056 0.000 1.128 144 V CB -1.068 30.820 31.823 0.108 0.000 0.757 144 V HN 0.881 nan 8.190 nan 0.000 0.469 145 G N 0.747 109.569 108.800 0.036 0.000 2.145 145 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.203 145 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.203 145 G C -0.829 174.080 174.900 0.014 0.000 1.096 145 G CA -0.160 44.955 45.100 0.025 0.000 1.282 145 G HN 0.783 nan 8.290 nan 0.000 0.474 146 L N 1.595 122.810 121.223 -0.013 0.000 2.282 146 L HA 0.824 5.163 4.340 -0.001 0.000 0.288 146 L C -0.193 176.668 176.870 -0.015 0.000 1.033 146 L CA -0.829 53.983 54.840 -0.047 0.000 0.807 146 L CB 1.766 43.748 42.059 -0.129 0.000 1.209 146 L HN 0.588 nan 8.230 nan 0.000 0.423 147 V N 6.128 126.044 119.914 0.004 0.000 2.417 147 V HA 0.399 4.518 4.120 -0.001 0.000 0.291 147 V C -0.409 175.728 176.094 0.071 0.000 1.024 147 V CA -0.637 61.703 62.300 0.066 0.000 0.861 147 V CB 1.547 33.383 31.823 0.021 0.000 0.985 147 V HN 0.702 nan 8.190 nan 0.000 0.436 148 L N 5.520 126.817 121.223 0.123 0.000 2.257 148 L HA 0.817 5.157 4.340 -0.001 0.000 0.290 148 L C 0.256 177.249 176.870 0.206 0.000 1.044 148 L CA -0.019 54.906 54.840 0.141 0.000 0.810 148 L CB 0.800 42.933 42.059 0.123 0.000 1.193 148 L HN 0.729 nan 8.230 nan 0.000 0.425 149 A N 6.867 129.818 122.820 0.218 0.000 2.288 149 A HA 0.778 5.097 4.320 -0.001 0.000 0.320 149 A C -0.678 177.122 177.584 0.360 0.000 1.217 149 A CA -0.435 51.758 52.037 0.261 0.000 0.840 149 A CB 0.321 19.432 19.000 0.185 0.000 1.179 149 A HN 0.705 nan 8.150 nan 0.000 0.504 150 I N 2.859 123.633 120.570 0.340 0.000 2.439 150 I HA 0.295 4.465 4.170 -0.001 0.000 0.285 150 I C 0.464 176.736 176.117 0.259 0.000 1.021 150 I CA -0.333 61.172 61.300 0.342 0.000 1.091 150 I CB 2.118 40.371 38.000 0.423 0.000 1.242 150 I HN 0.703 nan 8.210 nan 0.000 0.439 151 S N 7.167 123.056 115.700 0.315 0.000 2.687 151 S HA 0.697 5.166 4.470 -0.001 0.000 0.283 151 S C -2.602 172.074 174.600 0.126 0.000 1.170 151 S CA -1.290 57.041 58.200 0.219 0.000 1.008 151 S CB 1.686 65.096 63.200 0.349 0.000 1.026 151 S HN 0.365 nan 8.310 nan 0.000 0.541 152 P HA 0.309 nan 4.420 nan 0.000 0.283 152 P C 0.491 177.865 177.300 0.124 0.000 1.278 152 P CA -0.820 62.314 63.100 0.056 0.000 0.834 152 P CB 0.556 32.238 31.700 -0.031 0.000 1.150 153 F N 1.231 121.264 119.950 0.138 0.000 2.259 153 F HA -0.061 4.465 4.527 -0.001 0.000 0.298 153 F C 1.518 177.410 175.800 0.155 0.000 1.088 153 F CA 1.266 59.350 58.000 0.140 0.000 1.358 153 F CB -1.702 37.379 39.000 0.136 0.000 1.040 153 F HN 0.125 nan 8.300 nan 0.000 0.505 154 N N -0.547 117.747 118.700 -0.676 0.000 2.457 154 N HA -0.150 4.589 4.740 -0.001 0.000 0.180 154 N C -0.540 174.647 175.510 -0.538 0.000 1.050 154 N CA 0.946 53.745 53.050 -0.419 0.000 0.906 154 N CB -0.753 37.526 38.487 -0.346 0.000 0.968 154 N HN 0.521 nan 8.380 nan 0.000 0.445 155 Y N -0.321 119.921 120.300 -0.097 0.000 2.640 155 Y HA 0.333 4.882 4.550 -0.001 0.000 0.295 155 Y C -1.922 173.981 175.900 0.004 0.000 1.023 155 Y CA -1.670 56.389 58.100 -0.068 0.000 1.163 155 Y CB 1.571 39.979 38.460 -0.087 0.000 1.145 155 Y HN -0.043 nan 8.280 nan 0.000 0.609 156 P HA -0.140 nan 4.420 nan 0.000 0.218 156 P C 1.163 178.603 177.300 0.233 0.000 1.149 156 P CA 1.351 64.568 63.100 0.196 0.000 0.817 156 P CB 0.876 32.681 31.700 0.174 0.000 0.785 157 V N 0.352 120.365 119.914 0.166 0.000 2.521 157 V HA -0.059 4.060 4.120 -0.001 0.000 0.239 157 V C 2.712 178.857 176.094 0.084 0.000 1.053 157 V CA 1.471 63.853 62.300 0.137 0.000 1.073 157 V CB -1.397 30.488 31.823 0.104 0.000 0.746 157 V HN 0.149 nan 8.190 nan 0.000 0.476 158 N N 0.505 119.263 118.700 0.095 0.000 2.058 158 N HA -0.135 4.604 4.740 -0.001 0.000 0.191 158 N C 1.489 177.001 175.510 0.002 0.000 1.037 158 N CA 1.212 54.288 53.050 0.043 0.000 0.848 158 N CB -0.060 38.464 38.487 0.061 0.000 1.021 158 N HN 0.369 nan 8.380 nan 0.000 0.422 159 L N 0.443 121.689 121.223 0.039 0.000 2.682 159 L HA 0.130 4.469 4.340 -0.001 0.000 0.240 159 L C 1.387 178.275 176.870 0.031 0.000 1.178 159 L CA -0.305 54.542 54.840 0.011 0.000 0.970 159 L CB -0.024 42.045 42.059 0.018 0.000 1.179 159 L HN 0.302 nan 8.230 nan 0.000 0.435 160 A N -0.488 122.327 122.820 -0.009 0.000 1.993 160 A HA 0.250 4.570 4.320 -0.001 0.000 0.202 160 A C 2.190 179.675 177.584 -0.164 0.000 1.461 160 A CA 0.712 52.655 52.037 -0.156 0.000 0.824 160 A CB -0.608 18.180 19.000 -0.352 0.000 1.024 160 A HN 0.326 nan 8.150 nan 0.000 0.507 161 G N 0.699 109.450 108.800 -0.081 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 1.750 176.653 174.900 0.005 0.000 1.135 161 G CA 1.789 46.883 45.100 -0.011 0.000 0.767 161 G HN 0.891 nan 8.290 nan 0.000 0.550 162 S N -0.288 115.407 115.700 -0.009 0.000 2.555 162 S HA 0.102 4.571 4.470 -0.001 0.000 0.230 162 S C 1.862 176.480 174.600 0.029 0.000 0.978 162 S CA 1.148 59.351 58.200 0.005 0.000 0.934 162 S CB 0.040 63.227 63.200 -0.022 0.000 0.766 162 S HN 0.494 nan 8.310 nan 0.000 0.533 163 K N 0.431 120.843 120.400 0.020 0.000 2.286 163 K HA 0.391 4.710 4.320 -0.001 0.000 0.203 163 K C 1.858 178.469 176.600 0.017 0.000 1.078 163 K CA 0.483 56.790 56.287 0.033 0.000 0.957 163 K CB -0.161 32.372 32.500 0.054 0.000 1.018 163 K HN 0.264 nan 8.250 nan 0.000 0.484 164 I N 1.874 122.441 120.570 -0.005 0.000 2.113 164 I HA -0.279 3.890 4.170 -0.001 0.000 0.238 164 I C 2.601 178.764 176.117 0.076 0.000 1.070 164 I CA 1.463 62.769 61.300 0.011 0.000 1.332 164 I CB -0.458 37.514 38.000 -0.048 0.000 1.044 164 I HN 0.134 nan 8.210 nan 0.000 0.402 165 A N 1.197 124.077 122.820 0.101 0.000 1.883 165 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 165 A C 0.098 177.739 177.584 0.095 0.000 1.186 165 A CA 1.894 54.002 52.037 0.119 0.000 0.624 165 A CB -2.005 17.052 19.000 0.095 0.000 0.822 165 A HN 0.277 nan 8.150 nan 0.000 0.444 166 P HA -0.079 nan 4.420 nan 0.000 0.218 166 P C 1.619 178.941 177.300 0.037 0.000 1.149 166 P CA 1.768 64.898 63.100 0.051 0.000 0.817 166 P CB -0.032 31.693 31.700 0.042 0.000 0.785 167 A N -0.806 122.032 122.820 0.031 0.000 1.874 167 A HA -0.089 4.231 4.320 -0.001 0.000 0.214 167 A C 2.155 179.805 177.584 0.111 0.000 1.189 167 A CA 1.113 53.161 52.037 0.017 0.000 0.615 167 A CB -1.487 17.507 19.000 -0.010 0.000 0.830 167 A HN 0.080 nan 8.150 nan 0.000 0.443 168 L N -0.861 120.468 121.223 0.177 0.000 2.056 168 L HA -0.142 4.197 4.340 -0.001 0.000 0.207 168 L C 2.478 179.563 176.870 0.359 0.000 1.078 168 L CA 1.097 56.151 54.840 0.358 0.000 0.749 168 L CB -0.447 41.827 42.059 0.359 0.000 0.901 168 L HN 0.441 nan 8.230 nan 0.000 0.433 169 I N 0.350 121.042 120.570 0.203 0.000 2.361 169 I HA -0.216 3.953 4.170 -0.001 0.000 0.251 169 I C 2.404 178.589 176.117 0.113 0.000 1.133 169 I CA 1.408 62.786 61.300 0.130 0.000 1.413 169 I CB -0.279 37.782 38.000 0.102 0.000 1.073 169 I HN 0.108 nan 8.210 nan 0.000 0.424 170 A N -0.433 122.458 122.820 0.118 0.000 2.119 170 A HA 0.380 4.700 4.320 -0.001 0.000 0.216 170 A C 1.955 179.538 177.584 -0.001 0.000 1.152 170 A CA 0.879 52.986 52.037 0.117 0.000 0.708 170 A CB -0.750 18.300 19.000 0.083 0.000 0.805 170 A HN 0.829 nan 8.150 nan 0.000 0.460 171 G N -1.426 107.372 108.800 -0.004 0.000 2.205 171 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.180 171 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.180 171 G C -0.124 174.903 174.900 0.211 0.000 1.004 171 G CA -0.061 45.008 45.100 -0.052 0.000 0.670 171 G HN 0.423 nan 8.290 nan 0.000 0.496 172 N N 0.237 119.069 118.700 0.220 0.000 2.445 172 N HA 0.562 5.301 4.740 -0.001 0.000 0.264 172 N C 0.601 176.230 175.510 0.199 0.000 1.227 172 N CA 0.502 53.651 53.050 0.166 0.000 0.963 172 N CB 2.075 40.600 38.487 0.063 0.000 1.188 172 N HN 0.658 nan 8.380 nan 0.000 0.491 173 V N -1.425 118.523 119.914 0.057 0.000 2.975 173 V HA 0.608 4.727 4.120 -0.001 0.000 0.318 173 V C -0.014 176.038 176.094 -0.071 0.000 1.077 173 V CA -0.785 61.469 62.300 -0.078 0.000 1.000 173 V CB 1.757 33.508 31.823 -0.119 0.000 1.066 173 V HN 0.389 nan 8.190 nan 0.000 0.452 174 I N 1.704 122.201 120.570 -0.121 0.000 2.569 174 I HA 0.763 4.932 4.170 -0.001 0.000 0.296 174 I C -0.006 176.003 176.117 -0.180 0.000 1.028 174 I CA -0.575 60.661 61.300 -0.106 0.000 1.082 174 I CB 1.811 39.774 38.000 -0.060 0.000 1.264 174 I HN 1.007 nan 8.210 nan 0.000 0.429 175 A N 6.397 129.166 122.820 -0.085 0.000 2.340 175 A HA 0.567 4.886 4.320 -0.001 0.000 0.297 175 A C -1.262 176.341 177.584 0.032 0.000 1.195 175 A CA -0.411 51.594 52.037 -0.053 0.000 0.769 175 A CB 0.672 19.762 19.000 0.150 0.000 1.163 175 A HN 0.436 nan 8.150 nan 0.000 0.472 176 F N 3.148 122.942 119.950 -0.259 0.000 2.404 176 F HA 0.696 5.222 4.527 -0.001 0.000 0.354 176 F C -0.072 175.695 175.800 -0.056 0.000 1.122 176 F CA -1.353 56.563 58.000 -0.141 0.000 1.080 176 F CB 1.610 40.494 39.000 -0.194 0.000 1.131 176 F HN 0.393 nan 8.300 nan 0.000 0.471 177 K N 9.303 129.621 120.400 -0.138 0.000 2.464 177 K HA 0.499 4.819 4.320 -0.001 0.000 0.252 177 K C -3.042 173.359 176.600 -0.333 0.000 1.000 177 K CA -2.475 53.646 56.287 -0.276 0.000 0.951 177 K CB 0.967 33.457 32.500 -0.017 0.000 1.183 177 K HN 0.299 nan 8.250 nan 0.000 0.445 178 P HA 0.340 nan 4.420 nan 0.000 0.279 178 P C -2.672 174.602 177.300 -0.044 0.000 1.276 178 P CA -1.803 61.139 63.100 -0.265 0.000 0.801 178 P CB 0.365 31.855 31.700 -0.350 0.000 1.127 179 P HA 0.054 nan 4.420 nan 0.000 0.274 179 P C 0.846 178.182 177.300 0.060 0.000 1.231 179 P CA 0.168 63.331 63.100 0.104 0.000 0.790 179 P CB 0.214 32.028 31.700 0.189 0.000 0.951 180 T N 0.246 114.831 114.554 0.051 0.000 2.720 180 T HA -0.188 4.161 4.350 -0.001 0.000 0.268 180 T C 1.027 175.746 174.700 0.031 0.000 1.037 180 T CA 1.593 63.709 62.100 0.027 0.000 1.144 180 T CB -0.453 68.431 68.868 0.028 0.000 0.864 180 T HN 0.436 nan 8.240 nan 0.000 0.444 181 Q N 0.843 120.676 119.800 0.054 0.000 2.472 181 Q HA 0.443 4.783 4.340 -0.001 0.000 0.227 181 Q C 0.574 176.636 176.000 0.103 0.000 1.156 181 Q CA 0.269 56.106 55.803 0.057 0.000 0.924 181 Q CB -0.251 28.503 28.738 0.028 0.000 1.354 181 Q HN 0.435 nan 8.270 nan 0.000 0.525 182 G N 1.396 110.235 108.800 0.066 0.000 2.370 182 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.174 182 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.174 182 G C 0.912 175.837 174.900 0.042 0.000 1.002 182 G CA 0.136 45.285 45.100 0.082 0.000 0.730 182 G HN 0.454 nan 8.290 nan 0.000 0.497 183 S N -0.000 115.697 115.700 -0.005 0.000 2.428 183 S HA 0.126 4.595 4.470 -0.001 0.000 0.230 183 S C 2.318 176.869 174.600 -0.083 0.000 1.014 183 S CA 1.099 59.272 58.200 -0.046 0.000 0.957 183 S CB -0.134 63.033 63.200 -0.055 0.000 0.784 183 S HN 0.497 nan 8.310 nan 0.000 0.499 184 I N 0.999 121.471 120.570 -0.164 0.000 2.252 184 I HA -0.138 4.032 4.170 -0.001 0.000 0.245 184 I C 2.271 178.269 176.117 -0.199 0.000 1.102 184 I CA 0.878 61.952 61.300 -0.376 0.000 1.385 184 I CB -0.323 37.361 38.000 -0.526 0.000 1.064 184 I HN 0.205 nan 8.210 nan 0.000 0.414 185 S N 0.721 116.385 115.700 -0.061 0.000 2.383 185 S HA -0.083 4.386 4.470 -0.001 0.000 0.227 185 S C 2.099 176.780 174.600 0.135 0.000 1.026 185 S CA 1.239 59.460 58.200 0.036 0.000 0.981 185 S CB -0.538 62.697 63.200 0.057 0.000 0.818 185 S HN 0.630 nan 8.310 nan 0.000 0.472 186 G N 1.517 110.416 108.800 0.164 0.000 2.408 186 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.217 186 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.217 186 G C 1.258 176.376 174.900 0.362 0.000 1.150 186 G CA 0.415 45.719 45.100 0.339 0.000 0.776 186 G HN 0.444 nan 8.290 nan 0.000 0.542 187 L N -0.090 121.262 121.223 0.214 0.000 2.313 187 L HA 0.164 4.503 4.340 -0.001 0.000 0.214 187 L C 2.681 179.748 176.870 0.328 0.000 1.119 187 L CA 0.107 55.129 54.840 0.304 0.000 0.809 187 L CB -0.183 42.023 42.059 0.244 0.000 0.933 187 L HN 0.181 nan 8.230 nan 0.000 0.449 188 L N -0.675 120.679 121.223 0.218 0.000 2.156 188 L HA -0.179 4.160 4.340 -0.001 0.000 0.208 188 L C 2.466 179.464 176.870 0.214 0.000 1.095 188 L CA 0.545 55.499 54.840 0.189 0.000 0.770 188 L CB -0.263 41.867 42.059 0.119 0.000 0.914 188 L HN 0.276 nan 8.230 nan 0.000 0.439 189 L N 0.360 121.743 121.223 0.266 0.000 2.093 189 L HA -0.059 4.280 4.340 -0.001 0.000 0.208 189 L C 2.583 179.687 176.870 0.390 0.000 1.085 189 L CA 1.861 56.870 54.840 0.282 0.000 0.755 189 L CB -0.653 41.603 42.059 0.328 0.000 0.904 189 L HN 0.102 nan 8.230 nan 0.000 0.435 190 A N -0.691 122.433 122.820 0.507 0.000 2.019 190 A HA -0.203 4.116 4.320 -0.001 0.000 0.219 190 A C 2.112 179.927 177.584 0.386 0.000 1.164 190 A CA 1.679 54.060 52.037 0.573 0.000 0.644 190 A CB -0.582 18.822 19.000 0.673 0.000 0.805 190 A HN 0.644 nan 8.150 nan 0.000 0.449 191 E N -0.155 120.292 120.200 0.413 0.000 2.110 191 E HA -0.116 4.233 4.350 -0.001 0.000 0.193 191 E C 2.280 178.954 176.600 0.123 0.000 0.988 191 E CA 0.885 57.485 56.400 0.334 0.000 0.804 191 E CB -0.282 29.532 29.700 0.190 0.000 0.745 191 E HN 0.644 nan 8.360 nan 0.000 0.458 192 A N 0.772 123.615 122.820 0.038 0.000 1.933 192 A HA -0.150 4.169 4.320 -0.001 0.000 0.218 192 A C 1.849 179.291 177.584 -0.238 0.000 1.175 192 A CA 1.049 53.013 52.037 -0.122 0.000 0.628 192 A CB -0.660 18.207 19.000 -0.220 0.000 0.814 192 A HN 0.156 nan 8.150 nan 0.000 0.444 193 F N 0.105 119.903 119.950 -0.254 0.000 2.186 193 F HA -0.045 4.482 4.527 -0.001 0.000 0.299 193 F C 2.746 178.372 175.800 -0.290 0.000 1.090 193 F CA 1.005 58.769 58.000 -0.394 0.000 1.307 193 F CB -0.356 38.096 39.000 -0.913 0.000 1.019 193 F HN 0.260 nan 8.300 nan 0.000 0.489 194 A N -0.443 122.268 122.820 -0.182 0.000 1.898 194 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 194 A C 2.149 179.726 177.584 -0.011 0.000 1.181 194 A CA 1.723 53.586 52.037 -0.290 0.000 0.620 194 A CB -0.789 17.917 19.000 -0.491 0.000 0.819 194 A HN 0.412 nan 8.150 nan 0.000 0.442 195 E N -0.197 120.014 120.200 0.020 0.000 2.204 195 E HA -0.050 4.299 4.350 -0.001 0.000 0.194 195 E C 1.941 178.569 176.600 0.047 0.000 0.989 195 E CA 0.732 57.160 56.400 0.048 0.000 0.824 195 E CB -0.181 29.539 29.700 0.034 0.000 0.756 195 E HN 0.543 nan 8.360 nan 0.000 0.477 196 A N 0.292 123.124 122.820 0.021 0.000 2.121 196 A HA 0.070 4.389 4.320 -0.001 0.000 0.218 196 A C 1.769 179.467 177.584 0.190 0.000 1.154 196 A CA 1.152 53.235 52.037 0.077 0.000 0.679 196 A CB -0.590 18.425 19.000 0.026 0.000 0.795 196 A HN 0.463 nan 8.150 nan 0.000 0.458 197 G N -1.703 107.179 108.800 0.137 0.000 2.149 197 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.235 197 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.235 197 G C -0.133 174.825 174.900 0.097 0.000 1.018 197 G CA 0.133 45.338 45.100 0.174 0.000 0.728 197 G HN 0.366 nan 8.290 nan 0.000 0.508 198 L N 0.779 121.911 121.223 -0.150 0.000 2.483 198 L HA 0.391 4.731 4.340 -0.001 0.000 0.276 198 L C -1.114 175.608 176.870 -0.246 0.000 1.213 198 L CA -0.981 53.527 54.840 -0.552 0.000 0.843 198 L CB -0.106 41.651 42.059 -0.503 0.000 1.107 198 L HN -0.000 nan 8.230 nan 0.000 0.487 199 P HA 0.042 nan 4.420 nan 0.000 0.267 199 P C -0.911 176.315 177.300 -0.123 0.000 1.201 199 P CA -0.231 62.817 63.100 -0.086 0.000 0.775 199 P CB 0.400 32.090 31.700 -0.016 0.000 0.854 200 A N 2.400 125.172 122.820 -0.080 0.000 2.524 200 A HA 0.428 4.747 4.320 -0.001 0.000 0.250 200 A C 1.541 179.020 177.584 -0.174 0.000 1.078 200 A CA 0.772 52.731 52.037 -0.129 0.000 0.761 200 A CB -1.288 17.650 19.000 -0.103 0.000 1.012 200 A HN 0.877 nan 8.150 nan 0.000 0.500 201 G N 0.700 109.359 108.800 -0.235 0.000 2.234 201 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.235 201 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.235 201 G C 1.211 175.957 174.900 -0.258 0.000 0.997 201 G CA 0.780 45.731 45.100 -0.247 0.000 0.623 201 G HN 2.156 nan 8.290 nan 0.000 0.514 202 V N -1.959 117.766 119.914 -0.315 0.000 2.548 202 V HA 0.557 4.676 4.120 -0.001 0.000 0.249 202 V C 1.022 176.919 176.094 -0.328 0.000 1.055 202 V CA 1.858 63.871 62.300 -0.478 0.000 1.065 202 V CB -0.134 31.070 31.823 -1.032 0.000 0.681 202 V HN 1.034 nan 8.190 nan 0.000 0.462 203 F N 2.127 121.865 119.950 -0.353 0.000 2.539 203 F HA 0.702 5.229 4.527 -0.001 0.000 0.318 203 F C -0.704 175.003 175.800 -0.156 0.000 1.135 203 F CA -0.998 56.834 58.000 -0.280 0.000 0.915 203 F CB 1.356 40.149 39.000 -0.346 0.000 1.176 203 F HN 0.130 nan 8.300 nan 0.000 0.440 204 N N 2.624 120.816 118.700 -0.847 0.000 2.416 204 N HA 0.436 5.175 4.740 -0.001 0.000 0.276 204 N C -1.402 173.718 175.510 -0.649 0.000 1.261 204 N CA -0.671 52.024 53.050 -0.591 0.000 0.790 204 N CB 2.380 40.646 38.487 -0.368 0.000 1.554 204 N HN 0.594 nan 8.380 nan 0.000 0.481 205 T N -1.919 112.425 114.554 -0.350 0.000 2.932 205 T HA 0.795 5.144 4.350 -0.001 0.000 0.289 205 T C -0.251 174.340 174.700 -0.182 0.000 1.039 205 T CA -0.626 61.331 62.100 -0.238 0.000 1.024 205 T CB 1.192 70.013 68.868 -0.077 0.000 1.090 205 T HN 0.363 nan 8.240 nan 0.000 0.496 206 I N 1.854 122.306 120.570 -0.196 0.000 2.569 206 I HA 0.536 4.706 4.170 -0.001 0.000 0.290 206 I C -0.415 175.619 176.117 -0.140 0.000 1.088 206 I CA -0.814 60.397 61.300 -0.148 0.000 1.047 206 I CB 2.638 40.556 38.000 -0.137 0.000 1.237 206 I HN 1.057 nan 8.210 nan 0.000 0.421 207 T N 1.396 115.899 114.554 -0.085 0.000 2.916 207 T HA 0.943 5.292 4.350 -0.001 0.000 0.305 207 T C -0.415 174.264 174.700 -0.035 0.000 1.119 207 T CA -0.692 61.371 62.100 -0.062 0.000 1.008 207 T CB 2.473 71.317 68.868 -0.040 0.000 1.129 207 T HN 1.089 nan 8.240 nan 0.000 0.480 208 G N 1.229 110.016 108.800 -0.021 0.000 2.317 208 G HA2 0.450 4.410 3.960 -0.001 0.000 0.293 208 G HA3 0.450 4.410 3.960 -0.001 0.000 0.293 208 G C -1.819 173.081 174.900 0.001 0.000 1.287 208 G CA -1.206 43.887 45.100 -0.011 0.000 0.850 208 G HN 0.821 nan 8.290 nan 0.000 0.515 209 R N -0.042 120.459 120.500 0.002 0.000 2.349 209 R HA 0.475 4.814 4.340 -0.001 0.000 0.299 209 R C 1.610 177.920 176.300 0.016 0.000 1.027 209 R CA 0.084 56.190 56.100 0.010 0.000 0.958 209 R CB 1.569 31.873 30.300 0.007 0.000 1.047 209 R HN 0.720 nan 8.270 nan 0.000 0.468 210 G N 0.869 109.684 108.800 0.025 0.000 2.469 210 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.220 210 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.220 210 G C 1.333 176.250 174.900 0.027 0.000 1.136 210 G CA 1.224 46.343 45.100 0.032 0.000 0.759 210 G HN 0.657 nan 8.290 nan 0.000 0.562 211 S N -0.512 115.199 115.700 0.018 0.000 2.515 211 S HA 0.077 4.546 4.470 -0.001 0.000 0.231 211 S C 1.824 176.429 174.600 0.010 0.000 0.987 211 S CA 1.414 59.623 58.200 0.014 0.000 0.936 211 S CB 0.219 63.424 63.200 0.008 0.000 0.766 211 S HN 0.619 nan 8.310 nan 0.000 0.528 212 E N 1.153 121.355 120.200 0.005 0.000 2.206 212 E HA 0.182 4.531 4.350 -0.001 0.000 0.195 212 E C 1.626 178.220 176.600 -0.011 0.000 0.935 212 E CA 0.782 57.173 56.400 -0.016 0.000 0.875 212 E CB 0.167 29.849 29.700 -0.031 0.000 0.841 212 E HN 0.795 nan 8.360 nan 0.000 0.477 213 I N -3.731 116.852 120.570 0.023 0.000 4.338 213 I HA 0.507 4.676 4.170 -0.001 0.000 0.329 213 I C 1.675 177.867 176.117 0.125 0.000 1.378 213 I CA -0.044 61.304 61.300 0.079 0.000 1.170 213 I CB 0.691 38.717 38.000 0.044 0.000 1.206 213 I HN 0.030 nan 8.210 nan 0.000 0.432 214 G N 2.171 111.022 108.800 0.084 0.000 2.545 214 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.217 214 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.217 214 G C 1.053 176.000 174.900 0.079 0.000 1.218 214 G CA 1.763 46.906 45.100 0.073 0.000 0.787 214 G HN 0.374 nan 8.290 nan 0.000 0.571 215 D N -0.986 119.463 120.400 0.082 0.000 2.183 215 D HA -0.044 4.596 4.640 -0.001 0.000 0.203 215 D C 1.958 178.319 176.300 0.101 0.000 0.969 215 D CA 0.429 54.468 54.000 0.065 0.000 0.842 215 D CB -0.361 40.471 40.800 0.053 0.000 0.957 215 D HN 0.362 nan 8.370 nan 0.000 0.484 216 Y N 2.083 122.413 120.300 0.048 0.000 2.114 216 Y HA -0.223 4.327 4.550 -0.001 0.000 0.282 216 Y C 2.228 178.226 175.900 0.164 0.000 1.165 216 Y CA 1.566 59.719 58.100 0.089 0.000 1.148 216 Y CB -0.345 38.158 38.460 0.072 0.000 0.972 216 Y HN 0.024 nan 8.280 nan 0.000 0.504 217 I N -2.964 117.743 120.570 0.228 0.000 2.493 217 I HA -0.148 4.022 4.170 -0.001 0.000 0.254 217 I C 1.687 177.911 176.117 0.179 0.000 1.160 217 I CA 1.261 62.705 61.300 0.240 0.000 1.445 217 I CB -0.791 37.328 38.000 0.199 0.000 1.086 217 I HN 0.034 nan 8.210 nan 0.000 0.433 218 V N 1.505 121.468 119.914 0.081 0.000 2.500 218 V HA -0.080 4.040 4.120 -0.001 0.000 0.243 218 V C 2.381 178.465 176.094 -0.018 0.000 1.039 218 V CA 1.538 63.850 62.300 0.020 0.000 1.053 218 V CB -0.585 31.227 31.823 -0.019 0.000 0.695 218 V HN 0.381 nan 8.190 nan 0.000 0.463 219 E N -1.057 119.119 120.200 -0.040 0.000 2.274 219 E HA -0.114 4.236 4.350 -0.001 0.000 0.194 219 E C 0.892 177.425 176.600 -0.112 0.000 0.996 219 E CA 0.002 56.353 56.400 -0.081 0.000 0.840 219 E CB -0.084 29.561 29.700 -0.092 0.000 0.772 219 E HN 0.544 nan 8.360 nan 0.000 0.491 220 H N 1.739 120.682 119.070 -0.213 0.000 3.125 220 H HA -0.053 4.502 4.556 -0.001 0.000 0.310 220 H C 0.896 176.119 175.328 -0.175 0.000 0.980 220 H CA 0.916 56.835 56.048 -0.214 0.000 1.422 220 H CB 0.692 30.398 29.762 -0.095 0.000 1.432 220 H HN 0.216 nan 8.280 nan 0.000 0.577 221 Q N 3.451 123.186 119.800 -0.107 0.000 2.291 221 Q HA -0.109 4.230 4.340 -0.001 0.000 0.206 221 Q C 2.116 178.126 176.000 0.016 0.000 0.976 221 Q CA 1.185 56.960 55.803 -0.048 0.000 0.875 221 Q CB 0.186 28.870 28.738 -0.089 0.000 0.927 221 Q HN 0.735 nan 8.270 nan 0.000 0.450 222 A N 0.546 123.461 122.820 0.158 0.000 2.015 222 A HA -0.024 4.296 4.320 -0.001 0.000 0.219 222 A C 1.074 178.517 177.584 -0.235 0.000 1.163 222 A CA 0.409 52.411 52.037 -0.059 0.000 0.646 222 A CB -0.052 18.854 19.000 -0.158 0.000 0.806 222 A HN 0.140 nan 8.150 nan 0.000 0.448 223 V N 1.444 121.182 119.914 -0.292 0.000 2.508 223 V HA 0.043 4.162 4.120 -0.001 0.000 0.281 223 V C 0.580 176.617 176.094 -0.095 0.000 1.041 223 V CA 0.411 62.559 62.300 -0.254 0.000 1.016 223 V CB 0.558 32.233 31.823 -0.245 0.000 0.984 223 V HN 0.561 nan 8.190 nan 0.000 0.478 224 N N 2.943 121.624 118.700 -0.033 0.000 2.322 224 N HA 0.269 5.009 4.740 -0.001 0.000 0.181 224 N C -0.483 175.111 175.510 0.141 0.000 1.088 224 N CA 0.172 53.245 53.050 0.039 0.000 0.885 224 N CB 0.548 39.066 38.487 0.053 0.000 1.013 224 N HN 0.599 nan 8.380 nan 0.000 0.472 225 F N 0.398 120.329 119.950 -0.031 0.000 2.635 225 F HA 0.468 4.994 4.527 -0.001 0.000 0.314 225 F C -2.033 173.773 175.800 0.010 0.000 1.119 225 F CA -1.133 56.867 58.000 0.000 0.000 1.000 225 F CB 1.223 40.234 39.000 0.018 0.000 1.278 225 F HN -0.292 nan 8.300 nan 0.000 0.446 226 I N 5.100 125.657 120.570 -0.022 0.000 2.411 226 I HA 0.344 4.513 4.170 -0.001 0.000 0.284 226 I C -0.747 175.488 176.117 0.197 0.000 1.012 226 I CA -0.412 60.951 61.300 0.105 0.000 1.119 226 I CB 1.430 39.424 38.000 -0.010 0.000 1.261 226 I HN 0.430 nan 8.210 nan 0.000 0.448 227 N N 7.083 126.018 118.700 0.391 0.000 2.469 227 N HA 0.436 5.175 4.740 -0.001 0.000 0.253 227 N C -1.629 174.104 175.510 0.372 0.000 0.970 227 N CA -0.291 53.008 53.050 0.415 0.000 0.940 227 N CB 1.184 39.909 38.487 0.397 0.000 1.128 227 N HN 0.468 nan 8.380 nan 0.000 0.503 228 F N 1.685 121.729 119.950 0.156 0.000 2.588 228 F HA 0.560 5.086 4.527 -0.001 0.000 0.310 228 F C -1.046 174.833 175.800 0.132 0.000 1.082 228 F CA -0.386 57.695 58.000 0.136 0.000 0.929 228 F CB 1.957 41.019 39.000 0.102 0.000 1.254 228 F HN 0.144 nan 8.300 nan 0.000 0.455 229 T N 3.795 117.850 114.554 -0.832 0.000 2.881 229 T HA 0.772 5.122 4.350 -0.001 0.000 0.291 229 T C -0.276 173.708 174.700 -1.194 0.000 0.990 229 T CA -0.249 61.430 62.100 -0.702 0.000 0.976 229 T CB 1.186 69.922 68.868 -0.221 0.000 0.970 229 T HN 1.152 nan 8.240 nan 0.000 0.438 230 G N 1.846 110.122 108.800 -0.873 0.000 2.435 230 G HA2 0.493 4.453 3.960 -0.001 0.000 0.228 230 G HA3 0.493 4.453 3.960 -0.001 0.000 0.228 230 G C -0.724 174.207 174.900 0.053 0.000 1.198 230 G CA -0.332 44.545 45.100 -0.371 0.000 0.948 230 G HN 0.899 nan 8.290 nan 0.000 0.487 231 S N -0.331 115.503 115.700 0.225 0.000 2.592 231 S HA 0.447 4.916 4.470 -0.001 0.000 0.271 231 S C 1.306 176.037 174.600 0.218 0.000 1.326 231 S CA 0.864 59.154 58.200 0.150 0.000 1.024 231 S CB 1.384 64.633 63.200 0.081 0.000 0.921 231 S HN 0.743 nan 8.310 nan 0.000 0.527 232 T N 2.611 117.262 114.554 0.161 0.000 2.720 232 T HA -0.041 4.309 4.350 -0.001 0.000 0.268 232 T C 2.087 176.840 174.700 0.088 0.000 1.037 232 T CA 1.706 63.899 62.100 0.154 0.000 1.144 232 T CB -1.065 67.911 68.868 0.180 0.000 0.864 232 T HN 0.863 nan 8.240 nan 0.000 0.444 233 G N 1.463 110.300 108.800 0.062 0.000 2.446 233 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.217 233 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.217 233 G C 1.527 176.426 174.900 -0.003 0.000 1.168 233 G CA 0.613 45.725 45.100 0.020 0.000 0.771 233 G HN 0.503 nan 8.290 nan 0.000 0.551 234 I N 1.280 121.856 120.570 0.011 0.000 2.315 234 I HA -0.076 4.093 4.170 -0.001 0.000 0.248 234 I C 3.075 179.064 176.117 -0.214 0.000 1.117 234 I CA 0.891 62.144 61.300 -0.079 0.000 1.404 234 I CB -0.513 37.474 38.000 -0.020 0.000 1.071 234 I HN 0.259 nan 8.210 nan 0.000 0.419 235 G N 0.538 109.280 108.800 -0.097 0.000 2.418 235 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 235 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 235 G C 1.535 176.382 174.900 -0.088 0.000 1.158 235 G CA 0.462 45.502 45.100 -0.100 0.000 0.771 235 G HN 0.351 nan 8.290 nan 0.000 0.545 236 E N 0.122 120.296 120.200 -0.043 0.000 2.077 236 E HA -0.156 4.193 4.350 -0.001 0.000 0.193 236 E C 2.494 179.052 176.600 -0.070 0.000 0.989 236 E CA 0.800 57.173 56.400 -0.045 0.000 0.800 236 E CB -0.199 29.482 29.700 -0.031 0.000 0.746 236 E HN 0.444 nan 8.360 nan 0.000 0.452 237 R N 0.888 121.337 120.500 -0.085 0.000 2.081 237 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 237 R C 2.415 178.645 176.300 -0.115 0.000 1.131 237 R CA 0.980 57.026 56.100 -0.090 0.000 0.960 237 R CB -0.180 30.068 30.300 -0.087 0.000 0.856 237 R HN 0.122 nan 8.270 nan 0.000 0.436 238 I N 0.152 120.617 120.570 -0.175 0.000 2.315 238 I HA -0.155 4.014 4.170 -0.001 0.000 0.248 238 I C 2.398 178.434 176.117 -0.136 0.000 1.117 238 I CA 1.330 62.515 61.300 -0.192 0.000 1.404 238 I CB -0.529 37.272 38.000 -0.331 0.000 1.071 238 I HN 0.424 nan 8.210 nan 0.000 0.419 239 G N 0.655 109.386 108.800 -0.116 0.000 2.418 239 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.217 239 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.217 239 G C 1.731 176.583 174.900 -0.080 0.000 1.158 239 G CA 0.700 45.746 45.100 -0.090 0.000 0.771 239 G HN 0.299 nan 8.290 nan 0.000 0.545 240 K N -0.317 120.039 120.400 -0.073 0.000 2.062 240 K HA 0.104 4.423 4.320 -0.001 0.000 0.205 240 K C 2.539 179.102 176.600 -0.062 0.000 1.051 240 K CA 0.734 56.984 56.287 -0.061 0.000 0.941 240 K CB -0.194 32.274 32.500 -0.053 0.000 0.719 240 K HN 0.277 nan 8.250 nan 0.000 0.440 241 M N 0.165 119.723 119.600 -0.070 0.000 2.374 241 M HA -0.060 4.419 4.480 -0.001 0.000 0.264 241 M C 2.119 178.376 176.300 -0.071 0.000 1.067 241 M CA 1.033 56.293 55.300 -0.066 0.000 1.103 241 M CB -0.048 32.512 32.600 -0.067 0.000 1.402 241 M HN 0.221 nan 8.290 nan 0.000 0.444 242 A N 0.400 123.171 122.820 -0.083 0.000 2.015 242 A HA 0.223 4.542 4.320 -0.001 0.000 0.219 242 A C 1.780 179.317 177.584 -0.078 0.000 1.163 242 A CA 1.489 53.472 52.037 -0.091 0.000 0.646 242 A CB -0.852 18.078 19.000 -0.117 0.000 0.806 242 A HN 0.592 nan 8.150 nan 0.000 0.448 243 G N -0.062 108.698 108.800 -0.067 0.000 2.609 243 G HA2 -0.408 3.551 3.960 -0.001 0.000 0.288 243 G HA3 -0.408 3.551 3.960 -0.001 0.000 0.288 243 G C 0.886 175.752 174.900 -0.055 0.000 1.211 243 G CA 1.073 46.140 45.100 -0.056 0.000 0.963 243 G HN 1.267 nan 8.290 nan 0.000 0.541 244 M N 0.007 119.576 119.600 -0.051 0.000 2.412 244 M HA 0.554 5.033 4.480 -0.001 0.000 0.315 244 M C 0.670 176.939 176.300 -0.052 0.000 1.092 244 M CA -0.250 55.022 55.300 -0.046 0.000 0.974 244 M CB 0.558 33.138 32.600 -0.033 0.000 1.437 244 M HN 0.273 nan 8.290 nan 0.000 0.524 245 R N 2.948 123.407 120.500 -0.069 0.000 2.490 245 R HA 0.443 4.782 4.340 -0.001 0.000 0.278 245 R C -2.242 173.972 176.300 -0.143 0.000 1.069 245 R CA -1.460 54.591 56.100 -0.081 0.000 1.080 245 R CB 0.194 30.444 30.300 -0.083 0.000 1.030 245 R HN 0.141 nan 8.270 nan 0.000 0.491 246 P HA 0.088 nan 4.420 nan 0.000 0.271 246 P C -0.557 176.259 177.300 -0.806 0.000 1.218 246 P CA 0.206 63.112 63.100 -0.323 0.000 0.780 246 P CB 0.612 32.255 31.700 -0.096 0.000 0.901 247 I N -1.208 118.924 120.570 -0.730 0.000 3.191 247 I HA 0.773 4.942 4.170 -0.001 0.000 0.313 247 I C -1.146 174.743 176.117 -0.380 0.000 1.193 247 I CA -1.813 59.056 61.300 -0.718 0.000 0.968 247 I CB 2.445 40.267 38.000 -0.296 0.000 1.262 247 I HN 0.204 nan 8.210 nan 0.000 0.456 248 M N 4.039 123.590 119.600 -0.083 0.000 2.224 248 M HA 0.654 5.133 4.480 -0.001 0.000 0.281 248 M C -2.368 174.046 176.300 0.190 0.000 1.025 248 M CA -0.106 55.299 55.300 0.175 0.000 0.954 248 M CB 1.836 34.686 32.600 0.417 0.000 1.639 248 M HN 0.633 nan 8.290 nan 0.000 0.461 249 L N 3.321 124.641 121.223 0.162 0.000 2.408 249 L HA 0.648 4.987 4.340 -0.001 0.000 0.268 249 L C -0.810 176.154 176.870 0.158 0.000 0.986 249 L CA -0.646 54.328 54.840 0.222 0.000 0.820 249 L CB 2.269 44.449 42.059 0.201 0.000 1.303 249 L HN 0.662 nan 8.230 nan 0.000 0.411 250 E N 4.186 124.481 120.200 0.158 0.000 2.186 250 E HA 0.543 4.892 4.350 -0.001 0.000 0.255 250 E C -1.322 175.340 176.600 0.105 0.000 0.881 250 E CA -0.342 56.119 56.400 0.103 0.000 0.752 250 E CB 1.314 31.104 29.700 0.150 0.000 1.176 250 E HN 0.548 nan 8.360 nan 0.000 0.421 251 L N 1.939 123.235 121.223 0.122 0.000 2.849 251 L HA 0.630 4.970 4.340 -0.001 0.000 0.230 251 L C 1.286 178.228 176.870 0.120 0.000 1.589 251 L CA -1.022 53.908 54.840 0.150 0.000 1.664 251 L CB -0.140 42.035 42.059 0.195 0.000 2.392 251 L HN 0.504 nan 8.230 nan 0.000 0.586 252 G N -1.332 107.557 108.800 0.148 0.000 2.716 252 G HA2 0.445 4.404 3.960 -0.001 0.000 0.251 252 G HA3 0.445 4.404 3.960 -0.001 0.000 0.251 252 G C -0.403 174.413 174.900 -0.140 0.000 1.224 252 G CA 0.374 45.471 45.100 -0.005 0.000 0.891 252 G HN 0.796 nan 8.290 nan 0.000 0.561 253 G N -1.491 107.037 108.800 -0.453 0.000 2.698 253 G HA2 0.508 4.467 3.960 -0.001 0.000 0.293 253 G HA3 0.508 4.467 3.960 -0.001 0.000 0.293 253 G C -1.020 173.624 174.900 -0.426 0.000 1.437 253 G CA -0.602 44.298 45.100 -0.334 0.000 0.852 253 G HN 0.623 nan 8.290 nan 0.000 0.499 254 K N 1.049 121.346 120.400 -0.173 0.000 3.394 254 K HA 0.282 4.601 4.320 -0.001 0.000 0.175 254 K C -0.652 175.969 176.600 0.034 0.000 1.047 254 K CA -0.511 55.752 56.287 -0.041 0.000 0.814 254 K CB -0.080 32.492 32.500 0.120 0.000 0.803 254 K HN 0.419 nan 8.250 nan 0.000 0.522 255 D N 1.146 121.557 120.400 0.018 0.000 2.533 255 D HA -0.040 4.599 4.640 -0.001 0.000 0.236 255 D C -0.070 176.247 176.300 0.028 0.000 1.137 255 D CA 0.772 54.793 54.000 0.035 0.000 0.867 255 D CB 0.803 41.625 40.800 0.036 0.000 1.170 255 D HN 0.453 nan 8.370 nan 0.000 0.474 256 S N 0.203 115.926 115.700 0.038 0.000 2.549 256 S HA 0.765 5.234 4.470 -0.001 0.000 0.297 256 S C -0.467 174.166 174.600 0.056 0.000 1.115 256 S CA -1.111 57.108 58.200 0.032 0.000 1.059 256 S CB 2.111 65.327 63.200 0.027 0.000 1.046 256 S HN 0.450 nan 8.310 nan 0.000 0.506 257 A N 2.957 125.825 122.820 0.079 0.000 2.277 257 A HA 0.621 4.940 4.320 -0.001 0.000 0.318 257 A C -0.246 177.432 177.584 0.158 0.000 1.339 257 A CA -0.794 51.348 52.037 0.174 0.000 0.875 257 A CB -0.177 18.964 19.000 0.235 0.000 1.158 257 A HN 0.873 nan 8.150 nan 0.000 0.514 258 I N 3.117 123.770 120.570 0.139 0.000 2.337 258 I HA 0.215 4.384 4.170 -0.001 0.000 0.291 258 I C -0.545 175.679 176.117 0.178 0.000 1.046 258 I CA -0.287 61.076 61.300 0.105 0.000 1.324 258 I CB 1.369 39.395 38.000 0.043 0.000 1.409 258 I HN 0.278 nan 8.210 nan 0.000 0.494 259 V N 7.846 127.845 119.914 0.140 0.000 2.334 259 V HA 0.367 4.486 4.120 -0.001 0.000 0.281 259 V C 0.339 176.488 176.094 0.091 0.000 1.016 259 V CA -0.555 61.833 62.300 0.146 0.000 0.832 259 V CB 1.198 33.062 31.823 0.069 0.000 0.999 259 V HN 0.520 nan 8.190 nan 0.000 0.439 260 L N 2.952 124.234 121.223 0.099 0.000 2.454 260 L HA 0.420 4.760 4.340 -0.001 0.000 0.256 260 L C 1.581 178.489 176.870 0.063 0.000 1.136 260 L CA -0.439 54.443 54.840 0.070 0.000 0.804 260 L CB 0.815 42.913 42.059 0.066 0.000 1.181 260 L HN 0.605 nan 8.230 nan 0.000 0.469 261 E N 0.513 120.743 120.200 0.050 0.000 2.265 261 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 261 E C 0.499 177.128 176.600 0.048 0.000 0.996 261 E CA 1.203 57.629 56.400 0.043 0.000 0.832 261 E CB 0.009 29.730 29.700 0.035 0.000 0.756 261 E HN 0.639 nan 8.360 nan 0.000 0.491 262 D N 0.050 120.487 120.400 0.061 0.000 2.342 262 D HA 0.098 4.737 4.640 -0.001 0.000 0.221 262 D C 0.278 176.629 176.300 0.085 0.000 1.101 262 D CA -0.166 53.874 54.000 0.067 0.000 0.837 262 D CB -0.074 40.767 40.800 0.070 0.000 0.938 262 D HN -0.010 nan 8.370 nan 0.000 0.508 263 A N 0.456 123.331 122.820 0.092 0.000 2.366 263 A HA 0.224 4.543 4.320 -0.001 0.000 0.249 263 A C 0.183 177.821 177.584 0.091 0.000 1.084 263 A CA -0.346 51.764 52.037 0.121 0.000 0.794 263 A CB 0.311 19.396 19.000 0.142 0.000 1.034 263 A HN 0.143 nan 8.150 nan 0.000 0.491 264 D N 1.708 122.173 120.400 0.109 0.000 2.393 264 D HA 0.253 4.893 4.640 -0.001 0.000 0.232 264 D C 0.980 177.299 176.300 0.031 0.000 1.192 264 D CA -0.128 53.916 54.000 0.074 0.000 0.882 264 D CB 0.278 41.136 40.800 0.097 0.000 1.038 264 D HN 0.425 nan 8.370 nan 0.000 0.499 265 L N 2.690 123.915 121.223 0.003 0.000 2.191 265 L HA -0.123 4.217 4.340 -0.001 0.000 0.212 265 L C 2.100 178.938 176.870 -0.054 0.000 1.103 265 L CA 0.771 55.587 54.840 -0.039 0.000 0.769 265 L CB -0.227 41.816 42.059 -0.026 0.000 0.908 265 L HN 0.375 nan 8.230 nan 0.000 0.438 266 E N 1.160 121.346 120.200 -0.024 0.000 2.046 266 E HA -0.211 4.138 4.350 -0.001 0.000 0.190 266 E C 2.147 178.731 176.600 -0.027 0.000 0.982 266 E CA 1.114 57.501 56.400 -0.022 0.000 0.800 266 E CB -0.248 29.450 29.700 -0.003 0.000 0.756 266 E HN 0.406 nan 8.360 nan 0.000 0.449 267 L N 0.002 121.223 121.223 -0.003 0.000 2.083 267 L HA -0.149 4.190 4.340 -0.001 0.000 0.209 267 L C 2.028 178.867 176.870 -0.052 0.000 1.083 267 L CA 1.957 56.811 54.840 0.023 0.000 0.752 267 L CB -0.578 41.536 42.059 0.091 0.000 0.899 267 L HN 0.173 nan 8.230 nan 0.000 0.433 268 T N 0.285 114.728 114.554 -0.185 0.000 2.708 268 T HA -0.154 4.195 4.350 -0.001 0.000 0.266 268 T C 1.962 176.395 174.700 -0.445 0.000 1.037 268 T CA 1.395 63.119 62.100 -0.626 0.000 1.146 268 T CB -0.463 68.043 68.868 -0.603 0.000 0.865 268 T HN 0.582 nan 8.240 nan 0.000 0.435 269 A N 1.946 124.630 122.820 -0.228 0.000 1.883 269 A HA -0.169 4.150 4.320 -0.001 0.000 0.217 269 A C 2.272 179.807 177.584 -0.081 0.000 1.186 269 A CA 1.668 53.625 52.037 -0.133 0.000 0.624 269 A CB -0.465 18.488 19.000 -0.078 0.000 0.822 269 A HN 0.466 nan 8.150 nan 0.000 0.444 270 K N -0.427 119.938 120.400 -0.057 0.000 2.057 270 K HA -0.116 4.204 4.320 -0.001 0.000 0.207 270 K C 1.801 178.403 176.600 0.004 0.000 1.049 270 K CA 1.324 57.603 56.287 -0.012 0.000 0.931 270 K CB -0.302 32.201 32.500 0.004 0.000 0.714 270 K HN 0.438 nan 8.250 nan 0.000 0.440 271 N N 1.122 119.820 118.700 -0.004 0.000 2.188 271 N HA -0.088 4.651 4.740 -0.001 0.000 0.184 271 N C 1.922 177.454 175.510 0.036 0.000 1.018 271 N CA 0.992 54.076 53.050 0.056 0.000 0.858 271 N CB -0.038 38.565 38.487 0.194 0.000 0.989 271 N HN 0.178 nan 8.380 nan 0.000 0.426 272 I N 1.042 121.585 120.570 -0.045 0.000 2.252 272 I HA -0.201 3.968 4.170 -0.001 0.000 0.245 272 I C 2.094 178.222 176.117 0.019 0.000 1.102 272 I CA 0.603 61.882 61.300 -0.035 0.000 1.385 272 I CB -0.061 37.877 38.000 -0.103 0.000 1.064 272 I HN 0.057 nan 8.210 nan 0.000 0.414 273 I N 1.050 121.665 120.570 0.074 0.000 2.179 273 I HA -0.265 3.904 4.170 -0.001 0.000 0.242 273 I C 2.852 179.096 176.117 0.213 0.000 1.088 273 I CA 1.745 63.175 61.300 0.217 0.000 1.357 273 I CB -1.314 36.772 38.000 0.144 0.000 1.051 273 I HN 0.176 nan 8.210 nan 0.000 0.409 274 A N 0.769 123.653 122.820 0.107 0.000 1.877 274 A HA -0.101 4.218 4.320 -0.001 0.000 0.216 274 A C 2.480 180.096 177.584 0.053 0.000 1.186 274 A CA 1.901 53.988 52.037 0.083 0.000 0.620 274 A CB -1.344 17.687 19.000 0.052 0.000 0.822 274 A HN 0.429 nan 8.150 nan 0.000 0.443 275 G N -0.898 107.914 108.800 0.020 0.000 2.408 275 G HA2 0.090 4.049 3.960 -0.001 0.000 0.217 275 G HA3 0.090 4.049 3.960 -0.001 0.000 0.217 275 G C 1.641 176.492 174.900 -0.081 0.000 1.150 275 G CA 1.301 46.390 45.100 -0.018 0.000 0.776 275 G HN 0.779 nan 8.290 nan 0.000 0.542 276 A N 0.028 122.752 122.820 -0.161 0.000 1.930 276 A HA 0.361 4.681 4.320 -0.001 0.000 0.215 276 A C 1.814 179.042 177.584 -0.593 0.000 1.176 276 A CA 0.768 52.550 52.037 -0.424 0.000 0.632 276 A CB -0.211 18.410 19.000 -0.632 0.000 0.819 276 A HN 0.285 nan 8.150 nan 0.000 0.445 277 F N 0.249 120.190 119.950 -0.015 0.000 2.695 277 F HA 0.290 4.817 4.527 -0.001 0.000 0.303 277 F C 1.637 177.434 175.800 -0.004 0.000 1.091 277 F CA -0.459 57.530 58.000 -0.018 0.000 1.300 277 F CB -0.271 38.719 39.000 -0.016 0.000 1.071 277 F HN 0.167 nan 8.300 nan 0.000 0.578 278 G N -0.569 108.299 108.800 0.114 0.000 2.305 278 G HA2 -0.028 3.931 3.960 -0.001 0.000 0.243 278 G HA3 -0.028 3.931 3.960 -0.001 0.000 0.243 278 G C -0.046 174.941 174.900 0.146 0.000 1.288 278 G CA 0.031 45.200 45.100 0.114 0.000 0.901 278 G HN 0.427 nan 8.290 nan 0.000 0.516 279 Y N 1.696 121.989 120.300 -0.011 0.000 3.491 279 Y HA -0.337 4.212 4.550 -0.001 0.000 0.215 279 Y C 1.381 177.261 175.900 -0.034 0.000 1.219 279 Y CA 0.793 58.867 58.100 -0.044 0.000 1.485 279 Y CB -1.845 36.549 38.460 -0.111 0.000 1.450 279 Y HN 1.218 nan 8.280 nan 0.000 0.603 280 S N -1.988 113.724 115.700 0.021 0.000 3.561 280 S HA -0.134 4.335 4.470 -0.001 0.000 0.318 280 S C 1.633 176.174 174.600 -0.099 0.000 1.181 280 S CA 1.528 59.714 58.200 -0.023 0.000 0.916 280 S CB -1.703 61.445 63.200 -0.087 0.000 0.966 280 S HN 2.375 nan 8.310 nan 0.000 0.550 281 G N 0.110 108.828 108.800 -0.138 0.000 2.159 281 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.256 281 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.256 281 G C -0.088 174.523 174.900 -0.482 0.000 0.977 281 G CA 0.404 45.360 45.100 -0.239 0.000 0.652 281 G HN 0.685 nan 8.290 nan 0.000 0.531 282 Q N 0.409 119.835 119.800 -0.624 0.000 3.170 282 Q HA 0.350 4.689 4.340 -0.001 0.000 0.346 282 Q C 0.651 176.057 176.000 -0.990 0.000 1.333 282 Q CA 0.207 55.304 55.803 -1.178 0.000 0.958 282 Q CB 0.161 28.421 28.738 -0.797 0.000 1.600 282 Q HN 0.480 nan 8.270 nan 0.000 0.482 283 R N -0.741 119.281 120.500 -0.797 0.000 2.673 283 R HA 0.296 4.635 4.340 -0.001 0.000 0.281 283 R C -0.038 176.278 176.300 0.026 0.000 0.991 283 R CA -0.628 55.363 56.100 -0.182 0.000 0.896 283 R CB 1.257 31.552 30.300 -0.009 0.000 1.201 283 R HN 0.267 nan 8.270 nan 0.000 0.457 284 C N 0.271 119.707 119.300 0.227 0.000 2.457 284 C HA -0.046 4.413 4.460 -0.001 0.000 0.278 284 C C 1.497 176.573 174.990 0.143 0.000 1.309 284 C CA 0.718 59.880 59.018 0.239 0.000 1.735 284 C CB -0.432 27.447 27.740 0.230 0.000 1.992 284 C HN 0.797 nan 8.230 nan 0.000 0.493 285 T N -0.327 114.309 114.554 0.137 0.000 3.151 285 T HA 0.679 5.029 4.350 -0.001 0.000 0.332 285 T C -0.530 174.196 174.700 0.043 0.000 1.245 285 T CA 0.085 62.256 62.100 0.118 0.000 1.019 285 T CB 0.403 69.366 68.868 0.159 0.000 1.109 285 T HN 0.478 nan 8.240 nan 0.000 0.621 286 A N 2.747 125.577 122.820 0.017 0.000 2.574 286 A HA 0.652 4.971 4.320 -0.001 0.000 0.297 286 A C -0.406 177.157 177.584 -0.035 0.000 1.062 286 A CA -0.937 51.083 52.037 -0.029 0.000 0.686 286 A CB 1.472 20.428 19.000 -0.072 0.000 1.285 286 A HN 0.626 nan 8.150 nan 0.000 0.403 287 V N 2.970 122.855 119.914 -0.049 0.000 2.425 287 V HA 0.069 4.188 4.120 -0.001 0.000 0.276 287 V C 0.923 176.966 176.094 -0.086 0.000 1.017 287 V CA 0.781 63.057 62.300 -0.040 0.000 1.062 287 V CB 0.129 31.936 31.823 -0.027 0.000 0.997 287 V HN 0.906 nan 8.190 nan 0.000 0.476 288 K N 4.971 125.337 120.400 -0.058 0.000 2.358 288 K HA 0.256 4.575 4.320 -0.001 0.000 0.200 288 K C 0.363 176.925 176.600 -0.063 0.000 1.030 288 K CA -0.104 56.141 56.287 -0.070 0.000 1.097 288 K CB 0.555 33.028 32.500 -0.044 0.000 0.862 288 K HN 0.796 nan 8.250 nan 0.000 0.534 289 R N -0.856 119.613 120.500 -0.053 0.000 2.633 289 R HA 0.290 4.629 4.340 -0.001 0.000 0.256 289 R C -1.462 174.816 176.300 -0.037 0.000 1.131 289 R CA -0.742 55.321 56.100 -0.062 0.000 0.994 289 R CB 0.905 31.146 30.300 -0.098 0.000 1.261 289 R HN -0.242 nan 8.270 nan 0.000 0.446 290 V N 4.334 124.227 119.914 -0.035 0.000 2.370 290 V HA 0.372 4.491 4.120 -0.001 0.000 0.283 290 V C -0.012 176.071 176.094 -0.018 0.000 1.023 290 V CA -0.696 61.596 62.300 -0.014 0.000 0.857 290 V CB 1.419 33.231 31.823 -0.017 0.000 0.985 290 V HN 0.582 nan 8.190 nan 0.000 0.443 291 L N 6.174 127.397 121.223 0.001 0.000 2.335 291 L HA 0.542 4.881 4.340 -0.001 0.000 0.268 291 L C -0.341 176.539 176.870 0.018 0.000 1.037 291 L CA -0.344 54.495 54.840 -0.001 0.000 0.895 291 L CB 1.334 43.394 42.059 0.001 0.000 1.266 291 L HN 0.470 nan 8.230 nan 0.000 0.439 292 V N 4.360 124.280 119.914 0.010 0.000 2.483 292 V HA 0.452 4.571 4.120 -0.001 0.000 0.295 292 V C 0.479 176.582 176.094 0.015 0.000 1.035 292 V CA -0.652 61.658 62.300 0.016 0.000 0.896 292 V CB 1.917 33.743 31.823 0.004 0.000 0.986 292 V HN 0.550 nan 8.190 nan 0.000 0.447 293 M N 4.006 123.619 119.600 0.022 0.000 2.252 293 M HA 0.107 4.586 4.480 -0.001 0.000 0.348 293 M C 1.273 177.583 176.300 0.015 0.000 1.334 293 M CA 0.414 55.726 55.300 0.020 0.000 1.071 293 M CB 0.382 32.998 32.600 0.026 0.000 1.763 293 M HN 0.968 nan 8.290 nan 0.000 0.452 294 E N 2.721 122.929 120.200 0.014 0.000 2.136 294 E HA -0.221 4.128 4.350 -0.001 0.000 0.202 294 E C 1.683 178.290 176.600 0.011 0.000 1.019 294 E CA 2.624 59.031 56.400 0.011 0.000 0.819 294 E CB 0.008 29.715 29.700 0.012 0.000 0.739 294 E HN 0.771 nan 8.360 nan 0.000 0.458 295 S N -0.888 114.820 115.700 0.013 0.000 2.442 295 S HA -0.146 4.323 4.470 -0.001 0.000 0.236 295 S C 1.769 176.375 174.600 0.011 0.000 1.007 295 S CA 1.264 59.471 58.200 0.013 0.000 0.965 295 S CB -0.358 62.851 63.200 0.015 0.000 0.773 295 S HN 0.363 nan 8.310 nan 0.000 0.504 296 V N -2.954 116.966 119.914 0.011 0.000 3.477 296 V HA 0.731 4.850 4.120 -0.001 0.000 0.297 296 V C 2.056 178.151 176.094 0.001 0.000 1.433 296 V CA 0.001 62.306 62.300 0.008 0.000 1.052 296 V CB -0.650 31.179 31.823 0.011 0.000 0.895 296 V HN 0.407 nan 8.190 nan 0.000 0.438 297 A N 1.363 124.185 122.820 0.003 0.000 1.851 297 A HA -0.185 4.134 4.320 -0.001 0.000 0.216 297 A C 1.869 179.452 177.584 -0.003 0.000 1.195 297 A CA 2.399 54.435 52.037 -0.001 0.000 0.622 297 A CB -0.816 18.186 19.000 0.003 0.000 0.831 297 A HN 0.515 nan 8.150 nan 0.000 0.444 298 D N -0.694 119.706 120.400 -0.000 0.000 2.116 298 D HA -0.196 4.443 4.640 -0.001 0.000 0.193 298 D C 1.880 178.177 176.300 -0.005 0.000 0.998 298 D CA 1.678 55.678 54.000 -0.001 0.000 0.836 298 D CB -0.418 40.382 40.800 0.001 0.000 0.951 298 D HN 0.742 nan 8.370 nan 0.000 0.449 299 E N -0.296 119.901 120.200 -0.006 0.000 2.077 299 E HA -0.160 4.190 4.350 -0.001 0.000 0.193 299 E C 2.101 178.692 176.600 -0.016 0.000 0.989 299 E CA 0.417 56.811 56.400 -0.009 0.000 0.800 299 E CB -0.068 29.629 29.700 -0.006 0.000 0.746 299 E HN 0.101 nan 8.360 nan 0.000 0.452 300 L N 0.315 121.526 121.223 -0.020 0.000 2.056 300 L HA -0.116 4.223 4.340 -0.001 0.000 0.207 300 L C 2.214 179.067 176.870 -0.028 0.000 1.078 300 L CA 1.230 56.049 54.840 -0.034 0.000 0.749 300 L CB -0.354 41.679 42.059 -0.044 0.000 0.901 300 L HN 0.023 nan 8.230 nan 0.000 0.433 301 V N -0.135 119.768 119.914 -0.017 0.000 2.490 301 V HA -0.260 3.859 4.120 -0.001 0.000 0.250 301 V C 2.630 178.716 176.094 -0.013 0.000 1.061 301 V CA 1.790 64.084 62.300 -0.010 0.000 1.064 301 V CB -0.615 31.206 31.823 -0.002 0.000 0.670 301 V HN 0.565 nan 8.190 nan 0.000 0.461 302 E N 0.619 120.810 120.200 -0.016 0.000 2.107 302 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 302 E C 2.146 178.733 176.600 -0.022 0.000 0.982 302 E CA 1.432 57.821 56.400 -0.018 0.000 0.809 302 E CB -0.197 29.494 29.700 -0.016 0.000 0.756 302 E HN 0.537 nan 8.360 nan 0.000 0.459 303 K N 0.054 120.440 120.400 -0.023 0.000 2.026 303 K HA -0.077 4.242 4.320 -0.001 0.000 0.208 303 K C 2.249 178.834 176.600 -0.025 0.000 1.048 303 K CA 1.654 57.925 56.287 -0.026 0.000 0.929 303 K CB -0.267 32.215 32.500 -0.030 0.000 0.713 303 K HN 0.212 nan 8.250 nan 0.000 0.439 304 I N 0.801 121.359 120.570 -0.020 0.000 2.226 304 I HA -0.291 3.878 4.170 -0.001 0.000 0.245 304 I C 2.730 178.839 176.117 -0.013 0.000 1.100 304 I CA 1.077 62.376 61.300 -0.002 0.000 1.374 304 I CB -0.300 37.709 38.000 0.016 0.000 1.057 304 I HN 0.206 nan 8.210 nan 0.000 0.413 305 R N 1.348 121.834 120.500 -0.023 0.000 2.080 305 R HA -0.202 4.137 4.340 -0.001 0.000 0.236 305 R C 2.133 178.398 176.300 -0.060 0.000 1.137 305 R CA 1.819 57.893 56.100 -0.043 0.000 0.943 305 R CB -0.156 30.121 30.300 -0.038 0.000 0.846 305 R HN 0.400 nan 8.270 nan 0.000 0.431 306 E N 0.389 120.560 120.200 -0.048 0.000 2.110 306 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 306 E C 2.018 178.581 176.600 -0.061 0.000 0.988 306 E CA 1.236 57.605 56.400 -0.051 0.000 0.804 306 E CB -0.004 29.674 29.700 -0.037 0.000 0.745 306 E HN 0.422 nan 8.360 nan 0.000 0.458 307 K N 0.608 120.974 120.400 -0.056 0.000 2.148 307 K HA -0.069 4.250 4.320 -0.001 0.000 0.204 307 K C 2.178 178.709 176.600 -0.115 0.000 1.050 307 K CA 0.706 56.955 56.287 -0.062 0.000 0.942 307 K CB 0.011 32.491 32.500 -0.033 0.000 0.724 307 K HN -0.041 nan 8.250 nan 0.000 0.446 308 V N 1.859 121.678 119.914 -0.159 0.000 2.427 308 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 308 V C 2.011 177.963 176.094 -0.238 0.000 1.051 308 V CA 1.487 63.605 62.300 -0.303 0.000 1.048 308 V CB -0.364 31.267 31.823 -0.319 0.000 0.666 308 V HN 0.294 nan 8.190 nan 0.000 0.456 309 L N -0.026 121.105 121.223 -0.154 0.000 2.465 309 L HA -0.020 4.320 4.340 -0.001 0.000 0.224 309 L C 2.317 179.128 176.870 -0.099 0.000 1.145 309 L CA 1.018 55.786 54.840 -0.119 0.000 0.834 309 L CB -0.544 41.462 42.059 -0.088 0.000 0.944 309 L HN 0.349 nan 8.230 nan 0.000 0.451 310 A N -0.438 122.323 122.820 -0.098 0.000 2.238 310 A HA 0.230 4.549 4.320 -0.001 0.000 0.210 310 A C 1.041 178.579 177.584 -0.076 0.000 1.179 310 A CA -0.231 51.763 52.037 -0.072 0.000 0.827 310 A CB -0.064 18.903 19.000 -0.056 0.000 0.856 310 A HN 0.206 nan 8.150 nan 0.000 0.488 311 L N 1.808 122.963 121.223 -0.113 0.000 2.456 311 L HA 0.166 4.505 4.340 -0.001 0.000 0.272 311 L C 0.921 177.744 176.870 -0.077 0.000 1.189 311 L CA -0.184 54.591 54.840 -0.107 0.000 0.846 311 L CB 0.626 42.572 42.059 -0.188 0.000 1.111 311 L HN 0.373 nan 8.230 nan 0.000 0.475 312 T N 0.815 115.341 114.554 -0.046 0.000 2.909 312 T HA 0.677 5.026 4.350 -0.001 0.000 0.289 312 T C -0.315 174.370 174.700 -0.025 0.000 1.005 312 T CA -0.630 61.453 62.100 -0.029 0.000 1.084 312 T CB 1.257 70.119 68.868 -0.011 0.000 0.975 312 T HN 0.337 nan 8.240 nan 0.000 0.509 313 I N 1.601 122.158 120.570 -0.021 0.000 2.533 313 I HA 0.714 4.883 4.170 -0.001 0.000 0.290 313 I C 0.698 176.815 176.117 -0.001 0.000 1.056 313 I CA -0.490 60.802 61.300 -0.014 0.000 1.057 313 I CB 1.880 39.864 38.000 -0.027 0.000 1.240 313 I HN 1.112 nan 8.210 nan 0.000 0.423 314 G N 4.598 113.405 108.800 0.011 0.000 2.455 314 G HA2 0.065 4.024 3.960 -0.001 0.000 0.223 314 G HA3 0.065 4.024 3.960 -0.001 0.000 0.223 314 G C -1.635 173.282 174.900 0.028 0.000 1.226 314 G CA -0.870 44.240 45.100 0.016 0.000 0.948 314 G HN 0.553 nan 8.290 nan 0.000 0.478 315 N N 1.436 120.153 118.700 0.029 0.000 2.515 315 N HA 0.431 5.170 4.740 -0.001 0.000 0.279 315 N C -1.791 173.750 175.510 0.053 0.000 1.164 315 N CA -1.366 51.707 53.050 0.039 0.000 0.982 315 N CB 2.125 40.630 38.487 0.030 0.000 1.170 315 N HN 0.123 nan 8.380 nan 0.000 0.474 316 P HA -0.238 nan 4.420 nan 0.000 0.216 316 P C 1.086 178.442 177.300 0.093 0.000 1.153 316 P CA 1.216 64.368 63.100 0.088 0.000 0.858 316 P CB 0.104 31.862 31.700 0.096 0.000 0.789 317 E N -0.429 119.810 120.200 0.065 0.000 2.265 317 E HA -0.186 4.164 4.350 -0.001 0.000 0.196 317 E C 0.555 177.172 176.600 0.029 0.000 0.996 317 E CA 1.244 57.666 56.400 0.036 0.000 0.832 317 E CB -0.916 28.781 29.700 -0.006 0.000 0.756 317 E HN 0.298 nan 8.360 nan 0.000 0.491 318 D N 1.409 121.831 120.400 0.036 0.000 2.349 318 D HA 0.007 4.646 4.640 -0.001 0.000 0.214 318 D C -0.287 176.039 176.300 0.043 0.000 1.063 318 D CA 0.139 54.156 54.000 0.029 0.000 0.847 318 D CB 0.054 40.865 40.800 0.019 0.000 0.933 318 D HN 0.088 nan 8.370 nan 0.000 0.513 319 D N 0.389 120.828 120.400 0.066 0.000 2.772 319 D HA -0.168 4.471 4.640 -0.001 0.000 0.233 319 D C 0.227 176.556 176.300 0.049 0.000 1.143 319 D CA 0.703 54.744 54.000 0.068 0.000 0.700 319 D CB -1.367 39.476 40.800 0.071 0.000 1.076 319 D HN 0.286 nan 8.370 nan 0.000 0.430 320 A N 0.282 123.130 122.820 0.047 0.000 2.445 320 A HA 0.113 4.432 4.320 -0.001 0.000 0.242 320 A C 1.388 179.000 177.584 0.046 0.000 1.075 320 A CA 0.147 52.205 52.037 0.036 0.000 0.777 320 A CB 0.567 19.586 19.000 0.032 0.000 1.013 320 A HN 0.030 nan 8.150 nan 0.000 0.493 321 D N 0.216 120.635 120.400 0.033 0.000 2.097 321 D HA -0.051 4.588 4.640 -0.001 0.000 0.197 321 D C 0.424 176.763 176.300 0.065 0.000 0.984 321 D CA 1.365 55.392 54.000 0.045 0.000 0.826 321 D CB -0.015 40.797 40.800 0.019 0.000 0.973 321 D HN 0.374 nan 8.370 nan 0.000 0.460 322 I N 2.280 122.873 120.570 0.039 0.000 2.328 322 I HA 0.130 4.299 4.170 -0.001 0.000 0.287 322 I C 0.616 176.758 176.117 0.042 0.000 1.012 322 I CA -0.167 61.157 61.300 0.041 0.000 1.195 322 I CB 0.785 38.790 38.000 0.008 0.000 1.350 322 I HN -0.159 nan 8.210 nan 0.000 0.464 323 T N 4.463 119.053 114.554 0.058 0.000 2.948 323 T HA 0.645 4.994 4.350 -0.001 0.000 0.285 323 T C -2.724 171.998 174.700 0.037 0.000 1.019 323 T CA -2.291 59.846 62.100 0.062 0.000 1.013 323 T CB 1.606 70.542 68.868 0.113 0.000 1.117 323 T HN 0.158 nan 8.240 nan 0.000 0.533 324 P HA 0.227 nan 4.420 nan 0.000 0.269 324 P C -0.212 177.094 177.300 0.011 0.000 1.209 324 P CA -0.416 62.699 63.100 0.024 0.000 0.776 324 P CB 0.320 32.038 31.700 0.030 0.000 0.876 325 L N 2.963 124.186 121.223 -0.001 0.000 2.464 325 L HA 0.058 4.398 4.340 -0.001 0.000 0.264 325 L C 2.055 178.910 176.870 -0.024 0.000 1.199 325 L CA -0.342 54.488 54.840 -0.016 0.000 0.818 325 L CB -0.001 42.063 42.059 0.009 0.000 1.102 325 L HN 0.378 nan 8.230 nan 0.000 0.473 326 I N 0.704 121.234 120.570 -0.067 0.000 2.185 326 I HA -0.270 3.899 4.170 -0.001 0.000 0.246 326 I C 0.592 176.632 176.117 -0.128 0.000 1.088 326 I CA 1.841 63.044 61.300 -0.160 0.000 1.347 326 I CB -0.241 37.422 38.000 -0.561 0.000 1.041 326 I HN 0.921 nan 8.210 nan 0.000 0.415 327 D N -4.694 115.648 120.400 -0.098 0.000 2.665 327 D HA 0.185 4.824 4.640 -0.001 0.000 0.287 327 D C 0.566 176.851 176.300 -0.025 0.000 1.266 327 D CA -0.070 53.894 54.000 -0.060 0.000 0.830 327 D CB 0.309 41.062 40.800 -0.078 0.000 1.356 327 D HN -0.200 nan 8.370 nan 0.000 0.437 328 T N -0.609 113.936 114.554 -0.015 0.000 2.746 328 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 328 T C 1.521 176.232 174.700 0.018 0.000 1.039 328 T CA 1.770 63.870 62.100 0.002 0.000 1.142 328 T CB -0.235 68.630 68.868 -0.005 0.000 0.866 328 T HN 0.523 nan 8.240 nan 0.000 0.444 329 K N 0.925 121.331 120.400 0.010 0.000 2.103 329 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 329 K C 2.461 179.099 176.600 0.063 0.000 1.048 329 K CA 1.452 57.755 56.287 0.026 0.000 0.930 329 K CB -0.138 32.361 32.500 -0.002 0.000 0.716 329 K HN 0.193 nan 8.250 nan 0.000 0.444 330 S N 0.550 116.281 115.700 0.052 0.000 2.345 330 S HA -0.112 4.358 4.470 -0.001 0.000 0.220 330 S C 2.071 176.765 174.600 0.156 0.000 1.031 330 S CA 1.133 59.401 58.200 0.114 0.000 0.996 330 S CB -0.303 62.943 63.200 0.076 0.000 0.882 330 S HN 0.536 nan 8.310 nan 0.000 0.445 331 A N 2.095 124.970 122.820 0.092 0.000 1.940 331 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 331 A C 1.774 179.409 177.584 0.085 0.000 1.176 331 A CA 1.787 53.871 52.037 0.078 0.000 0.631 331 A CB -0.725 18.302 19.000 0.046 0.000 0.814 331 A HN 0.358 nan 8.150 nan 0.000 0.446 332 D N -1.669 118.786 120.400 0.091 0.000 2.117 332 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 332 D C 1.671 178.049 176.300 0.130 0.000 0.987 332 D CA 1.610 55.664 54.000 0.090 0.000 0.829 332 D CB -0.461 40.388 40.800 0.081 0.000 0.961 332 D HN 0.613 nan 8.370 nan 0.000 0.460 333 Y N 1.631 121.954 120.300 0.038 0.000 2.163 333 Y HA -0.193 4.356 4.550 -0.001 0.000 0.288 333 Y C 2.205 178.140 175.900 0.059 0.000 1.136 333 Y CA 1.021 59.149 58.100 0.047 0.000 1.147 333 Y CB -0.488 38.003 38.460 0.052 0.000 0.987 333 Y HN -0.206 nan 8.280 nan 0.000 0.509 334 V N 0.634 120.538 119.914 -0.015 0.000 2.392 334 V HA -0.298 3.821 4.120 -0.001 0.000 0.249 334 V C 2.315 178.367 176.094 -0.070 0.000 1.059 334 V CA 2.236 64.482 62.300 -0.090 0.000 1.051 334 V CB -0.761 31.089 31.823 0.046 0.000 0.658 334 V HN 0.410 nan 8.190 nan 0.000 0.455 335 E N 0.728 120.921 120.200 -0.012 0.000 2.077 335 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 335 E C 2.242 178.833 176.600 -0.016 0.000 0.989 335 E CA 1.490 57.894 56.400 0.008 0.000 0.800 335 E CB -0.629 29.087 29.700 0.027 0.000 0.746 335 E HN 0.522 nan 8.360 nan 0.000 0.452 336 G N 0.224 108.996 108.800 -0.045 0.000 2.443 336 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.219 336 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.219 336 G C 1.476 176.318 174.900 -0.098 0.000 1.131 336 G CA 0.664 45.734 45.100 -0.050 0.000 0.775 336 G HN 0.248 nan 8.290 nan 0.000 0.547 337 L N -0.079 121.037 121.223 -0.178 0.000 2.179 337 L HA 0.151 4.490 4.340 -0.001 0.000 0.208 337 L C 2.708 179.506 176.870 -0.120 0.000 1.096 337 L CA 0.324 55.056 54.840 -0.180 0.000 0.779 337 L CB -0.176 41.728 42.059 -0.259 0.000 0.922 337 L HN 0.178 nan 8.230 nan 0.000 0.443 338 I N -0.042 120.508 120.570 -0.033 0.000 2.315 338 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 338 I C 2.045 178.192 176.117 0.051 0.000 1.117 338 I CA 0.903 62.260 61.300 0.094 0.000 1.404 338 I CB -0.319 37.791 38.000 0.183 0.000 1.071 338 I HN 0.344 nan 8.210 nan 0.000 0.419 339 N N 0.770 119.479 118.700 0.015 0.000 2.142 339 N HA -0.204 4.535 4.740 -0.001 0.000 0.186 339 N C 1.508 176.998 175.510 -0.033 0.000 1.023 339 N CA 1.520 54.577 53.050 0.012 0.000 0.852 339 N CB -0.542 37.951 38.487 0.010 0.000 0.998 339 N HN 0.367 nan 8.380 nan 0.000 0.424 340 D N 0.442 120.802 120.400 -0.066 0.000 2.092 340 D HA -0.094 4.545 4.640 -0.001 0.000 0.193 340 D C 1.795 178.015 176.300 -0.134 0.000 0.994 340 D CA 1.717 55.669 54.000 -0.079 0.000 0.828 340 D CB -0.083 40.673 40.800 -0.074 0.000 0.963 340 D HN 0.242 nan 8.370 nan 0.000 0.450 341 A N 0.023 122.688 122.820 -0.257 0.000 1.877 341 A HA -0.217 4.102 4.320 -0.001 0.000 0.216 341 A C 2.166 179.549 177.584 -0.335 0.000 1.186 341 A CA 1.905 53.683 52.037 -0.433 0.000 0.620 341 A CB -1.029 17.419 19.000 -0.920 0.000 0.822 341 A HN 0.336 nan 8.150 nan 0.000 0.443 342 N N 0.175 118.747 118.700 -0.214 0.000 2.166 342 N HA -0.132 4.608 4.740 -0.001 0.000 0.186 342 N C 0.999 176.525 175.510 0.027 0.000 1.019 342 N CA 1.704 54.790 53.050 0.059 0.000 0.856 342 N CB -0.242 38.377 38.487 0.220 0.000 0.993 342 N HN 0.413 nan 8.380 nan 0.000 0.426 343 D N -0.269 120.128 120.400 -0.006 0.000 2.234 343 D HA -0.032 4.608 4.640 -0.001 0.000 0.205 343 D C 1.193 177.487 176.300 -0.010 0.000 0.962 343 D CA 0.757 54.757 54.000 0.000 0.000 0.855 343 D CB -0.001 40.798 40.800 -0.001 0.000 0.951 343 D HN 0.351 nan 8.370 nan 0.000 0.500 344 K N -0.509 119.871 120.400 -0.035 0.000 2.444 344 K HA 0.172 4.491 4.320 -0.001 0.000 0.193 344 K C 1.059 177.646 176.600 -0.022 0.000 1.024 344 K CA 0.494 56.762 56.287 -0.031 0.000 1.077 344 K CB 0.869 33.341 32.500 -0.047 0.000 0.833 344 K HN 0.165 nan 8.250 nan 0.000 0.517 345 G N 0.574 109.366 108.800 -0.013 0.000 2.229 345 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.189 345 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.189 345 G C 0.241 175.155 174.900 0.023 0.000 1.000 345 G CA -0.175 44.929 45.100 0.007 0.000 0.663 345 G HN 0.398 nan 8.290 nan 0.000 0.493 346 A N 0.280 123.098 122.820 -0.003 0.000 2.492 346 A HA 0.572 4.891 4.320 -0.001 0.000 0.236 346 A C 0.656 178.367 177.584 0.210 0.000 1.078 346 A CA 1.474 53.543 52.037 0.054 0.000 0.773 346 A CB 0.209 19.139 19.000 -0.116 0.000 1.023 346 A HN 0.784 nan 8.150 nan 0.000 0.504 347 T N 1.964 116.663 114.554 0.242 0.000 2.781 347 T HA 0.510 4.859 4.350 -0.001 0.000 0.305 347 T C 0.231 175.027 174.700 0.160 0.000 1.001 347 T CA 0.395 62.603 62.100 0.180 0.000 0.950 347 T CB 0.661 69.582 68.868 0.088 0.000 0.955 347 T HN 0.976 nan 8.240 nan 0.000 0.471 348 A N 3.869 126.707 122.820 0.030 0.000 2.404 348 A HA 0.459 4.778 4.320 -0.001 0.000 0.273 348 A C 0.923 178.380 177.584 -0.211 0.000 1.144 348 A CA -0.374 51.433 52.037 -0.384 0.000 0.806 348 A CB -0.095 18.611 19.000 -0.490 0.000 1.080 348 A HN 0.974 nan 8.150 nan 0.000 0.509 349 L N 2.472 123.567 121.223 -0.214 0.000 2.667 349 L HA 0.178 4.517 4.340 -0.001 0.000 0.232 349 L C 0.505 177.296 176.870 -0.132 0.000 1.138 349 L CA 0.385 55.150 54.840 -0.125 0.000 0.921 349 L CB -0.341 41.672 42.059 -0.078 0.000 1.180 349 L HN 0.877 nan 8.230 nan 0.000 0.487 350 T N -3.614 110.832 114.554 -0.181 0.000 2.894 350 T HA 0.316 4.666 4.350 -0.001 0.000 0.309 350 T C -0.561 174.042 174.700 -0.161 0.000 1.208 350 T CA -0.938 61.071 62.100 -0.153 0.000 1.016 350 T CB 2.034 70.808 68.868 -0.156 0.000 1.192 350 T HN 0.202 nan 8.240 nan 0.000 0.491 351 E N 1.928 122.059 120.200 -0.115 0.000 2.415 351 E HA 0.324 4.673 4.350 -0.001 0.000 0.262 351 E C -0.706 175.840 176.600 -0.091 0.000 1.038 351 E CA -0.668 55.677 56.400 -0.093 0.000 0.921 351 E CB 0.431 30.093 29.700 -0.064 0.000 0.950 351 E HN 0.632 nan 8.360 nan 0.000 0.438 352 I N 2.839 123.368 120.570 -0.068 0.000 2.312 352 I HA 0.226 4.395 4.170 -0.001 0.000 0.291 352 I C 0.208 176.312 176.117 -0.021 0.000 1.031 352 I CA -0.220 61.056 61.300 -0.040 0.000 1.293 352 I CB 0.503 38.497 38.000 -0.010 0.000 1.403 352 I HN 0.547 nan 8.210 nan 0.000 0.484 353 K N 7.114 127.504 120.400 -0.017 0.000 2.525 353 K HA 0.567 4.887 4.320 -0.001 0.000 0.254 353 K C -1.347 175.252 176.600 -0.002 0.000 0.934 353 K CA -0.861 55.419 56.287 -0.011 0.000 0.802 353 K CB 2.369 34.857 32.500 -0.020 0.000 1.295 353 K HN 0.557 nan 8.250 nan 0.000 0.433 354 R N 3.141 123.643 120.500 0.002 0.000 2.533 354 R HA 0.274 4.613 4.340 -0.001 0.000 0.288 354 R C -1.517 174.786 176.300 0.005 0.000 1.039 354 R CA -0.461 55.644 56.100 0.007 0.000 0.909 354 R CB 1.788 32.097 30.300 0.014 0.000 1.195 354 R HN 0.713 nan 8.270 nan 0.000 0.438 355 E N 2.799 123.001 120.200 0.004 0.000 2.255 355 E HA 0.356 4.706 4.350 -0.001 0.000 0.256 355 E C 0.027 176.630 176.600 0.005 0.000 0.887 355 E CA -0.102 56.300 56.400 0.003 0.000 0.782 355 E CB 1.934 31.635 29.700 0.001 0.000 1.214 355 E HN 0.955 nan 8.360 nan 0.000 0.417 356 G N 4.076 112.879 108.800 0.005 0.000 2.561 356 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.289 356 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.289 356 G C 0.382 175.287 174.900 0.008 0.000 1.169 356 G CA 0.166 45.269 45.100 0.004 0.000 0.980 356 G HN 0.554 nan 8.290 nan 0.000 0.550 357 N N 0.426 119.132 118.700 0.009 0.000 2.234 357 N HA 0.287 5.026 4.740 -0.001 0.000 0.227 357 N C 0.042 175.561 175.510 0.015 0.000 1.151 357 N CA 0.040 53.097 53.050 0.012 0.000 0.865 357 N CB 0.666 39.158 38.487 0.008 0.000 1.066 357 N HN 0.484 nan 8.380 nan 0.000 0.515 358 L N 1.689 122.920 121.223 0.013 0.000 2.259 358 L HA 0.476 4.815 4.340 -0.001 0.000 0.288 358 L C -0.590 176.287 176.870 0.012 0.000 1.051 358 L CA -0.191 54.656 54.840 0.013 0.000 0.824 358 L CB 0.247 42.312 42.059 0.011 0.000 1.206 358 L HN -0.041 nan 8.230 nan 0.000 0.429 359 I N 4.860 125.439 120.570 0.016 0.000 2.321 359 I HA 0.249 4.419 4.170 -0.001 0.000 0.291 359 I C -0.053 176.071 176.117 0.012 0.000 0.998 359 I CA -0.597 60.714 61.300 0.018 0.000 1.227 359 I CB 1.179 39.199 38.000 0.033 0.000 1.368 359 I HN 0.574 nan 8.210 nan 0.000 0.466 360 C N 7.877 127.174 119.300 -0.004 0.000 2.676 360 C HA 0.181 4.640 4.460 -0.001 0.000 0.416 360 C C -1.704 173.269 174.990 -0.027 0.000 1.299 360 C CA -0.784 58.218 59.018 -0.027 0.000 2.048 360 C CB -0.451 27.263 27.740 -0.043 0.000 2.713 360 C HN 0.510 nan 8.230 nan 0.000 0.624 361 P HA 0.245 nan 4.420 nan 0.000 0.268 361 P C -0.764 176.485 177.300 -0.085 0.000 1.204 361 P CA 0.510 63.557 63.100 -0.088 0.000 0.768 361 P CB 0.673 32.130 31.700 -0.405 0.000 0.842 362 I N 3.329 123.927 120.570 0.048 0.000 2.619 362 I HA 0.372 4.541 4.170 -0.001 0.000 0.292 362 I C -1.527 174.609 176.117 0.033 0.000 1.100 362 I CA -1.525 59.748 61.300 -0.045 0.000 1.043 362 I CB 2.118 40.036 38.000 -0.137 0.000 1.239 362 I HN 0.123 nan 8.210 nan 0.000 0.420 363 L N 7.664 128.837 121.223 -0.084 0.000 2.296 363 L HA 0.591 4.930 4.340 -0.001 0.000 0.286 363 L C -1.834 174.949 176.870 -0.145 0.000 1.023 363 L CA 0.125 54.960 54.840 -0.008 0.000 0.812 363 L CB 1.221 43.287 42.059 0.012 0.000 1.223 363 L HN 0.435 nan 8.230 nan 0.000 0.421 364 F N 3.682 123.649 119.950 0.028 0.000 2.427 364 F HA 0.415 4.941 4.527 -0.001 0.000 0.348 364 F C 0.163 175.959 175.800 -0.006 0.000 1.125 364 F CA -0.539 57.463 58.000 0.004 0.000 0.989 364 F CB 1.361 40.357 39.000 -0.006 0.000 1.165 364 F HN 0.517 nan 8.300 nan 0.000 0.442 365 D N 2.654 123.180 120.400 0.210 0.000 2.385 365 D HA 0.341 4.980 4.640 -0.001 0.000 0.254 365 D C -0.256 176.107 176.300 0.105 0.000 1.053 365 D CA -0.201 53.866 54.000 0.112 0.000 0.992 365 D CB 0.926 41.764 40.800 0.063 0.000 1.145 365 D HN 0.294 nan 8.370 nan 0.000 0.523 366 K N 0.001 120.431 120.400 0.051 0.000 3.125 366 K HA -0.082 4.237 4.320 -0.001 0.000 0.268 366 K C -0.811 175.791 176.600 0.004 0.000 1.078 366 K CA 0.214 56.518 56.287 0.028 0.000 0.775 366 K CB -2.495 30.026 32.500 0.035 0.000 1.253 366 K HN 0.225 nan 8.250 nan 0.000 0.486 367 V N 1.414 121.318 119.914 -0.016 0.000 2.583 367 V HA 0.282 4.401 4.120 -0.001 0.000 0.287 367 V C 1.227 177.275 176.094 -0.076 0.000 1.051 367 V CA 0.104 62.362 62.300 -0.069 0.000 1.010 367 V CB 1.600 33.365 31.823 -0.097 0.000 0.988 367 V HN 0.504 nan 8.190 nan 0.000 0.478 368 T N -0.270 114.239 114.554 -0.076 0.000 2.940 368 T HA 0.286 4.636 4.350 -0.001 0.000 0.288 368 T C 1.077 175.744 174.700 -0.055 0.000 1.033 368 T CA 0.123 62.194 62.100 -0.048 0.000 1.033 368 T CB 1.529 70.392 68.868 -0.009 0.000 1.079 368 T HN 0.792 nan 8.240 nan 0.000 0.496 369 T N -2.163 112.395 114.554 0.006 0.000 3.139 369 T HA -0.090 4.259 4.350 -0.001 0.000 0.267 369 T C 1.054 175.961 174.700 0.346 0.000 1.164 369 T CA 1.362 63.553 62.100 0.152 0.000 1.075 369 T CB -0.768 68.317 68.868 0.362 0.000 0.904 369 T HN 0.845 nan 8.240 nan 0.000 0.540 370 D N -0.126 120.372 120.400 0.164 0.000 2.339 370 D HA 0.118 4.757 4.640 -0.001 0.000 0.217 370 D C 0.511 176.875 176.300 0.107 0.000 1.050 370 D CA -0.146 53.939 54.000 0.142 0.000 0.856 370 D CB -0.139 40.707 40.800 0.078 0.000 0.922 370 D HN 0.409 nan 8.370 nan 0.000 0.518 371 M N 0.156 119.798 119.600 0.070 0.000 2.423 371 M HA 0.400 4.880 4.480 -0.001 0.000 0.335 371 M C 1.087 177.422 176.300 0.059 0.000 1.177 371 M CA -0.742 54.564 55.300 0.011 0.000 1.038 371 M CB 1.946 34.493 32.600 -0.088 0.000 1.641 371 M HN -0.205 nan 8.290 nan 0.000 0.455 372 R N 0.566 121.094 120.500 0.048 0.000 2.105 372 R HA -0.150 4.189 4.340 -0.001 0.000 0.239 372 R C 1.782 178.110 176.300 0.048 0.000 1.135 372 R CA 1.190 57.346 56.100 0.092 0.000 0.967 372 R CB -0.415 29.910 30.300 0.042 0.000 0.861 372 R HN 0.515 nan 8.270 nan 0.000 0.442 373 L N 0.699 121.884 121.223 -0.063 0.000 2.353 373 L HA -0.067 4.272 4.340 -0.001 0.000 0.220 373 L C 2.029 178.819 176.870 -0.133 0.000 1.133 373 L CA 1.424 56.203 54.840 -0.100 0.000 0.798 373 L CB -0.339 41.612 42.059 -0.180 0.000 0.922 373 L HN 0.115 nan 8.230 nan 0.000 0.445 374 A N -2.094 120.589 122.820 -0.229 0.000 2.067 374 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 374 A C 1.596 178.768 177.584 -0.686 0.000 1.156 374 A CA 1.382 53.101 52.037 -0.529 0.000 0.683 374 A CB -0.623 17.930 19.000 -0.746 0.000 0.808 374 A HN 0.661 nan 8.150 nan 0.000 0.455 375 W N -0.671 120.664 121.300 0.057 0.000 3.283 375 W HA 0.269 4.928 4.660 -0.001 0.000 0.235 375 W C 0.306 176.931 176.519 0.177 0.000 1.123 375 W CA -0.402 57.007 57.345 0.106 0.000 1.534 375 W CB 0.288 29.796 29.460 0.080 0.000 0.839 375 W HN 0.025 nan 8.180 nan 0.000 0.734 376 E N 2.357 122.766 120.200 0.349 0.000 2.360 376 E HA 0.045 4.395 4.350 -0.001 0.000 0.269 376 E C -0.243 176.508 176.600 0.252 0.000 1.022 376 E CA -0.130 56.466 56.400 0.327 0.000 0.887 376 E CB 0.931 30.802 29.700 0.285 0.000 0.990 376 E HN 0.014 nan 8.360 nan 0.000 0.426 377 E N 4.739 125.096 120.200 0.261 0.000 2.166 377 E HA 0.031 4.381 4.350 -0.001 0.000 0.279 377 E C -1.871 174.916 176.600 0.313 0.000 1.095 377 E CA -1.645 54.855 56.400 0.165 0.000 0.888 377 E CB 0.692 30.392 29.700 -0.001 0.000 1.041 377 E HN 0.237 nan 8.360 nan 0.000 0.414 378 P HA 0.045 nan 4.420 nan 0.000 0.216 378 P C -0.317 177.252 177.300 0.448 0.000 1.156 378 P CA 0.131 63.400 63.100 0.281 0.000 0.855 378 P CB 0.170 31.928 31.700 0.096 0.000 0.786 379 F N -0.922 119.095 119.950 0.111 0.000 3.030 379 F HA -0.051 4.475 4.527 -0.001 0.000 0.309 379 F C 0.507 176.353 175.800 0.077 0.000 0.941 379 F CA 0.922 58.980 58.000 0.098 0.000 1.082 379 F CB -1.482 37.611 39.000 0.154 0.000 1.113 379 F HN 0.099 nan 8.300 nan 0.000 0.716 380 G N -0.172 108.670 108.800 0.070 0.000 2.660 380 G HA2 0.643 4.602 3.960 -0.001 0.000 0.290 380 G HA3 0.643 4.602 3.960 -0.001 0.000 0.290 380 G C -3.071 171.843 174.900 0.023 0.000 1.432 380 G CA -0.886 44.240 45.100 0.043 0.000 0.807 380 G HN -0.133 nan 8.290 nan 0.000 0.485 381 P HA 0.256 nan 4.420 nan 0.000 0.226 381 P C -0.549 176.910 177.300 0.266 0.000 1.783 381 P CA 0.042 63.271 63.100 0.215 0.000 0.980 381 P CB 0.554 32.407 31.700 0.256 0.000 1.967 382 V N 4.156 124.146 119.914 0.125 0.000 2.569 382 V HA 0.482 4.601 4.120 -0.001 0.000 0.301 382 V C -1.406 174.721 176.094 0.054 0.000 1.044 382 V CA -1.125 61.268 62.300 0.154 0.000 0.874 382 V CB 2.233 34.154 31.823 0.163 0.000 1.002 382 V HN 0.091 nan 8.190 nan 0.000 0.424 383 L N 10.199 131.480 121.223 0.096 0.000 2.349 383 L HA 0.844 5.183 4.340 -0.001 0.000 0.278 383 L C -2.632 174.297 176.870 0.099 0.000 0.996 383 L CA -1.593 53.254 54.840 0.011 0.000 0.825 383 L CB 2.521 44.530 42.059 -0.083 0.000 1.243 383 L HN 0.512 nan 8.230 nan 0.000 0.412 384 P HA 0.340 nan 4.420 nan 0.000 0.294 384 P C -1.256 176.048 177.300 0.007 0.000 1.294 384 P CA -0.426 62.703 63.100 0.048 0.000 0.827 384 P CB 1.757 33.437 31.700 -0.034 0.000 0.992 385 I N 4.978 125.564 120.570 0.027 0.000 2.339 385 I HA 0.403 4.572 4.170 -0.001 0.000 0.290 385 I C 0.571 176.677 176.117 -0.018 0.000 0.994 385 I CA -0.801 60.502 61.300 0.004 0.000 1.191 385 I CB 0.933 38.946 38.000 0.021 0.000 1.343 385 I HN 0.267 nan 8.210 nan 0.000 0.458 386 I N 6.404 126.950 120.570 -0.040 0.000 2.382 386 I HA 0.377 4.546 4.170 -0.001 0.000 0.286 386 I C 0.258 176.358 176.117 -0.029 0.000 1.002 386 I CA -0.699 60.569 61.300 -0.053 0.000 1.135 386 I CB 1.301 39.239 38.000 -0.102 0.000 1.288 386 I HN 0.420 nan 8.210 nan 0.000 0.448 387 R N 5.049 125.539 120.500 -0.016 0.000 2.357 387 R HA 0.594 4.933 4.340 -0.001 0.000 0.296 387 R C -0.434 175.866 176.300 -0.001 0.000 1.052 387 R CA -0.485 55.612 56.100 -0.004 0.000 0.988 387 R CB 1.572 31.873 30.300 0.002 0.000 1.025 387 R HN 0.540 nan 8.270 nan 0.000 0.469 388 V N -1.384 118.533 119.914 0.006 0.000 3.126 388 V HA 0.565 4.684 4.120 -0.001 0.000 0.314 388 V C 0.595 176.698 176.094 0.015 0.000 1.138 388 V CA -0.581 61.726 62.300 0.012 0.000 1.034 388 V CB 2.030 33.861 31.823 0.014 0.000 1.075 388 V HN 0.935 nan 8.190 nan 0.000 0.442 389 T N -2.199 112.365 114.554 0.018 0.000 3.040 389 T HA 0.442 4.792 4.350 -0.001 0.000 0.266 389 T C 0.483 175.195 174.700 0.020 0.000 1.005 389 T CA 0.508 62.619 62.100 0.018 0.000 0.906 389 T CB -0.421 68.457 68.868 0.017 0.000 1.082 389 T HN 1.732 nan 8.240 nan 0.000 0.531 390 S N -0.575 115.138 115.700 0.021 0.000 2.547 390 S HA 0.507 4.977 4.470 -0.001 0.000 0.270 390 S C 0.538 175.153 174.600 0.024 0.000 1.150 390 S CA -0.470 57.743 58.200 0.022 0.000 0.850 390 S CB 1.432 64.645 63.200 0.022 0.000 1.118 390 S HN -0.103 nan 8.310 nan 0.000 0.461 391 V N 1.551 121.479 119.914 0.024 0.000 2.515 391 V HA -0.107 4.012 4.120 -0.001 0.000 0.250 391 V C 2.696 178.804 176.094 0.023 0.000 1.058 391 V CA 2.276 64.591 62.300 0.023 0.000 1.064 391 V CB -1.010 30.826 31.823 0.023 0.000 0.675 391 V HN 1.032 nan 8.190 nan 0.000 0.461 392 E N 0.386 120.599 120.200 0.023 0.000 2.110 392 E HA -0.287 4.062 4.350 -0.001 0.000 0.193 392 E C 2.261 178.878 176.600 0.028 0.000 0.988 392 E CA 1.556 57.971 56.400 0.024 0.000 0.804 392 E CB -0.029 29.685 29.700 0.022 0.000 0.745 392 E HN 0.755 nan 8.360 nan 0.000 0.458 393 E N -0.081 120.137 120.200 0.029 0.000 2.072 393 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 393 E C 1.945 178.568 176.600 0.039 0.000 0.985 393 E CA 0.911 57.332 56.400 0.035 0.000 0.801 393 E CB -0.128 29.591 29.700 0.031 0.000 0.750 393 E HN 0.313 nan 8.360 nan 0.000 0.452 394 A N 1.205 124.043 122.820 0.031 0.000 1.902 394 A HA -0.164 4.155 4.320 -0.001 0.000 0.217 394 A C 2.147 179.753 177.584 0.036 0.000 1.181 394 A CA 1.328 53.383 52.037 0.030 0.000 0.623 394 A CB -0.599 18.416 19.000 0.025 0.000 0.818 394 A HN 0.349 nan 8.150 nan 0.000 0.443 395 I N -0.660 119.930 120.570 0.034 0.000 2.315 395 I HA -0.234 3.935 4.170 -0.001 0.000 0.248 395 I C 2.454 178.600 176.117 0.050 0.000 1.117 395 I CA 1.478 62.799 61.300 0.034 0.000 1.404 395 I CB -0.475 37.539 38.000 0.023 0.000 1.071 395 I HN 0.435 nan 8.210 nan 0.000 0.419 396 E N 1.118 121.351 120.200 0.055 0.000 2.047 396 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 396 E C 2.307 178.977 176.600 0.116 0.000 0.987 396 E CA 1.215 57.657 56.400 0.070 0.000 0.799 396 E CB -0.044 29.693 29.700 0.061 0.000 0.752 396 E HN 0.458 nan 8.360 nan 0.000 0.449 397 I N 0.686 121.333 120.570 0.129 0.000 2.226 397 I HA -0.270 3.900 4.170 -0.001 0.000 0.245 397 I C 2.643 178.896 176.117 0.227 0.000 1.100 397 I CA 0.712 62.134 61.300 0.204 0.000 1.374 397 I CB -0.303 37.754 38.000 0.095 0.000 1.057 397 I HN 0.076 nan 8.210 nan 0.000 0.413 398 S N 1.220 116.999 115.700 0.130 0.000 2.343 398 S HA -0.170 4.299 4.470 -0.001 0.000 0.219 398 S C 1.791 176.483 174.600 0.152 0.000 1.033 398 S CA 1.714 59.986 58.200 0.121 0.000 1.014 398 S CB -0.250 62.991 63.200 0.068 0.000 0.915 398 S HN 0.408 nan 8.310 nan 0.000 0.435 399 N N 1.028 119.795 118.700 0.112 0.000 2.520 399 N HA -0.024 4.715 4.740 -0.001 0.000 0.185 399 N C 1.432 176.997 175.510 0.092 0.000 1.068 399 N CA 0.590 53.692 53.050 0.086 0.000 0.911 399 N CB -0.311 38.206 38.487 0.050 0.000 0.961 399 N HN 0.358 nan 8.380 nan 0.000 0.446 400 K N 0.885 121.374 120.400 0.149 0.000 2.283 400 K HA 0.067 4.386 4.320 -0.001 0.000 0.202 400 K C 0.652 177.269 176.600 0.029 0.000 1.048 400 K CA 0.119 56.456 56.287 0.083 0.000 0.948 400 K CB -0.176 32.420 32.500 0.159 0.000 0.742 400 K HN -0.017 nan 8.250 nan 0.000 0.458 401 S N 0.617 116.464 115.700 0.244 0.000 2.584 401 S HA -0.026 4.443 4.470 -0.001 0.000 0.270 401 S C 1.049 175.677 174.600 0.046 0.000 1.346 401 S CA -0.143 58.207 58.200 0.251 0.000 1.018 401 S CB 0.599 64.047 63.200 0.414 0.000 0.899 401 S HN 0.469 nan 8.310 nan 0.000 0.542 402 E N 1.929 122.077 120.200 -0.087 0.000 2.371 402 E HA -0.048 4.302 4.350 -0.001 0.000 0.194 402 E C -0.571 175.890 176.600 -0.232 0.000 1.012 402 E CA 0.465 56.724 56.400 -0.235 0.000 0.860 402 E CB -0.089 29.369 29.700 -0.403 0.000 0.811 402 E HN 0.691 nan 8.360 nan 0.000 0.502 403 Y N 0.239 120.581 120.300 0.070 0.000 2.354 403 Y HA 0.540 5.089 4.550 -0.001 0.000 0.322 403 Y C 1.039 176.967 175.900 0.046 0.000 1.253 403 Y CA -0.166 57.971 58.100 0.060 0.000 1.272 403 Y CB 1.972 40.483 38.460 0.085 0.000 1.255 403 Y HN 0.012 nan 8.280 nan 0.000 0.500 404 G N 1.459 110.381 108.800 0.203 0.000 4.775 404 G HA2 0.235 4.195 3.960 -0.001 0.000 0.222 404 G HA3 0.235 4.195 3.960 -0.001 0.000 0.222 404 G C -0.270 174.655 174.900 0.041 0.000 0.974 404 G CA -0.210 44.948 45.100 0.098 0.000 0.614 404 G HN 0.552 nan 8.290 nan 0.000 0.427 405 L N -0.118 121.133 121.223 0.046 0.000 2.056 405 L HA 0.486 4.825 4.340 -0.001 0.000 0.202 405 L C 1.121 177.981 176.870 -0.017 0.000 1.086 405 L CA 1.873 56.700 54.840 -0.021 0.000 0.758 405 L CB -0.226 41.838 42.059 0.008 0.000 0.912 405 L HN 0.416 nan 8.230 nan 0.000 0.446 406 Q N -2.182 117.640 119.800 0.037 0.000 2.626 406 Q HA 0.715 5.054 4.340 -0.001 0.000 0.300 406 Q C -1.632 174.400 176.000 0.053 0.000 0.988 406 Q CA -0.591 55.247 55.803 0.057 0.000 0.761 406 Q CB 2.229 31.054 28.738 0.146 0.000 1.494 406 Q HN 0.272 nan 8.270 nan 0.000 0.439 407 A N 0.421 123.270 122.820 0.048 0.000 2.606 407 A HA 0.781 5.100 4.320 -0.001 0.000 0.293 407 A C -1.412 176.174 177.584 0.004 0.000 1.082 407 A CA -0.517 51.533 52.037 0.023 0.000 0.685 407 A CB 2.108 21.102 19.000 -0.009 0.000 1.284 407 A HN 0.425 nan 8.150 nan 0.000 0.408 408 S N 0.082 115.769 115.700 -0.022 0.000 2.503 408 S HA 0.777 5.246 4.470 -0.001 0.000 0.301 408 S C -0.794 173.678 174.600 -0.213 0.000 1.087 408 S CA -0.331 57.780 58.200 -0.148 0.000 1.042 408 S CB 0.964 64.109 63.200 -0.093 0.000 1.043 408 S HN 0.511 nan 8.310 nan 0.000 0.489 409 I N 2.688 123.007 120.570 -0.418 0.000 2.468 409 I HA 0.378 4.547 4.170 -0.001 0.000 0.285 409 I C -1.554 174.290 176.117 -0.455 0.000 1.039 409 I CA -0.422 60.701 61.300 -0.295 0.000 1.074 409 I CB 1.309 39.166 38.000 -0.238 0.000 1.228 409 I HN 0.486 nan 8.210 nan 0.000 0.436 410 F N 4.455 124.389 119.950 -0.027 0.000 2.361 410 F HA 0.621 5.147 4.527 -0.001 0.000 0.364 410 F C 0.532 176.338 175.800 0.010 0.000 1.120 410 F CA -0.344 57.655 58.000 -0.002 0.000 1.102 410 F CB 1.686 40.693 39.000 0.011 0.000 1.183 410 F HN 0.364 nan 8.300 nan 0.000 0.476 411 T N 1.447 116.082 114.554 0.135 0.000 2.733 411 T HA 0.249 4.598 4.350 -0.001 0.000 0.312 411 T C -0.195 174.622 174.700 0.196 0.000 1.590 411 T CA -0.688 61.490 62.100 0.130 0.000 1.005 411 T CB 1.240 70.148 68.868 0.068 0.000 1.528 411 T HN 0.409 nan 8.240 nan 0.000 0.496 412 N N 1.285 120.104 118.700 0.199 0.000 2.205 412 N HA 0.168 4.907 4.740 -0.001 0.000 0.201 412 N C -0.741 174.937 175.510 0.281 0.000 1.128 412 N CA -0.015 53.182 53.050 0.245 0.000 0.867 412 N CB 0.498 39.072 38.487 0.145 0.000 0.996 412 N HN 0.547 nan 8.380 nan 0.000 0.503 413 D N 0.083 120.637 120.400 0.256 0.000 2.467 413 D HA 0.130 4.769 4.640 -0.001 0.000 0.220 413 D C 0.519 177.009 176.300 0.318 0.000 1.103 413 D CA -0.533 53.608 54.000 0.236 0.000 0.886 413 D CB 0.157 41.038 40.800 0.134 0.000 1.025 413 D HN -0.171 nan 8.370 nan 0.000 0.514 414 F N 3.135 123.132 119.950 0.079 0.000 2.146 414 F HA 0.060 4.586 4.527 -0.002 0.000 0.298 414 F C -0.600 175.316 175.800 0.192 0.000 1.096 414 F CA 0.115 58.198 58.000 0.138 0.000 1.275 414 F CB -1.509 37.581 39.000 0.149 0.000 1.008 414 F HN 0.399 nan 8.300 nan 0.000 0.480 415 P HA -0.184 nan 4.420 nan 0.000 0.216 415 P C 1.733 179.131 177.300 0.164 0.000 1.150 415 P CA 1.659 64.863 63.100 0.174 0.000 0.837 415 P CB -0.120 31.637 31.700 0.096 0.000 0.786 416 R N -0.198 120.381 120.500 0.133 0.000 2.073 416 R HA -0.044 4.295 4.340 -0.001 0.000 0.229 416 R C 2.044 178.381 176.300 0.061 0.000 1.120 416 R CA 1.463 57.615 56.100 0.086 0.000 0.967 416 R CB -0.753 29.589 30.300 0.070 0.000 0.862 416 R HN 0.053 nan 8.270 nan 0.000 0.436 417 A N 0.153 122.993 122.820 0.035 0.000 1.972 417 A HA -0.149 4.171 4.320 -0.001 0.000 0.219 417 A C 1.892 179.412 177.584 -0.108 0.000 1.169 417 A CA 1.048 53.027 52.037 -0.096 0.000 0.635 417 A CB -0.620 18.210 19.000 -0.282 0.000 0.810 417 A HN 0.385 nan 8.150 nan 0.000 0.446 418 F N 0.268 120.162 119.950 -0.094 0.000 2.186 418 F HA 0.014 4.541 4.527 -0.001 0.000 0.299 418 F C 2.553 178.323 175.800 -0.050 0.000 1.090 418 F CA 1.228 59.185 58.000 -0.072 0.000 1.307 418 F CB -0.473 38.507 39.000 -0.033 0.000 1.019 418 F HN 0.293 nan 8.300 nan 0.000 0.489 419 G N 0.098 108.985 108.800 0.145 0.000 2.402 419 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 419 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 419 G C 1.760 176.675 174.900 0.025 0.000 1.162 419 G CA 0.954 46.100 45.100 0.078 0.000 0.777 419 G HN 0.343 nan 8.290 nan 0.000 0.539 420 I N 1.447 122.016 120.570 -0.002 0.000 2.226 420 I HA -0.172 3.998 4.170 -0.001 0.000 0.245 420 I C 3.303 179.388 176.117 -0.054 0.000 1.100 420 I CA 0.945 62.230 61.300 -0.026 0.000 1.374 420 I CB -0.259 37.718 38.000 -0.040 0.000 1.057 420 I HN 0.235 nan 8.210 nan 0.000 0.413 421 A N 0.566 123.324 122.820 -0.104 0.000 1.940 421 A HA -0.246 4.073 4.320 -0.001 0.000 0.219 421 A C 2.169 179.697 177.584 -0.093 0.000 1.176 421 A CA 1.811 53.758 52.037 -0.150 0.000 0.631 421 A CB -0.623 18.197 19.000 -0.299 0.000 0.814 421 A HN 0.498 nan 8.150 nan 0.000 0.446 422 E N -0.576 119.597 120.200 -0.045 0.000 2.204 422 E HA -0.187 4.162 4.350 -0.001 0.000 0.194 422 E C 2.050 178.641 176.600 -0.015 0.000 0.989 422 E CA 1.142 57.533 56.400 -0.015 0.000 0.824 422 E CB -0.131 29.582 29.700 0.021 0.000 0.756 422 E HN 0.773 nan 8.360 nan 0.000 0.477 423 Q N 0.089 119.880 119.800 -0.016 0.000 2.354 423 Q HA 0.095 4.434 4.340 -0.001 0.000 0.203 423 Q C 0.431 176.424 176.000 -0.010 0.000 0.933 423 Q CA 0.122 55.921 55.803 -0.008 0.000 0.901 423 Q CB 0.338 29.076 28.738 -0.001 0.000 1.007 423 Q HN 0.224 nan 8.270 nan 0.000 0.495 424 L N 2.209 123.418 121.223 -0.023 0.000 2.410 424 L HA 0.067 4.406 4.340 -0.001 0.000 0.273 424 L C 0.084 176.944 176.870 -0.018 0.000 1.144 424 L CA 0.079 54.908 54.840 -0.018 0.000 0.863 424 L CB 0.537 42.576 42.059 -0.034 0.000 1.140 424 L HN 0.060 nan 8.230 nan 0.000 0.463 425 E N 3.667 123.866 120.200 -0.001 0.000 1.972 425 E HA 0.189 4.538 4.350 -0.001 0.000 0.292 425 E C -0.507 176.092 176.600 -0.001 0.000 1.193 425 E CA -0.225 56.173 56.400 -0.002 0.000 1.228 425 E CB 0.225 29.930 29.700 0.007 0.000 1.167 425 E HN 0.437 nan 8.360 nan 0.000 0.479 426 V N -2.762 117.139 119.914 -0.021 0.000 3.167 426 V HA 0.693 4.812 4.120 -0.001 0.000 0.310 426 V C 0.956 177.013 176.094 -0.060 0.000 1.207 426 V CA -0.605 61.678 62.300 -0.028 0.000 1.059 426 V CB 1.337 33.148 31.823 -0.022 0.000 1.079 426 V HN 0.256 nan 8.190 nan 0.000 0.446 427 G N 0.101 108.852 108.800 -0.081 0.000 2.408 427 G HA2 0.311 4.270 3.960 -0.001 0.000 0.213 427 G HA3 0.311 4.270 3.960 -0.001 0.000 0.213 427 G C 0.502 175.333 174.900 -0.116 0.000 1.177 427 G CA 1.026 46.058 45.100 -0.113 0.000 0.802 427 G HN 0.849 nan 8.290 nan 0.000 0.533 428 T N -0.079 114.417 114.554 -0.098 0.000 2.876 428 T HA 0.567 4.917 4.350 -0.001 0.000 0.289 428 T C -1.164 173.450 174.700 -0.144 0.000 1.014 428 T CA -0.372 61.649 62.100 -0.133 0.000 0.986 428 T CB 2.788 71.606 68.868 -0.083 0.000 1.021 428 T HN -0.057 nan 8.240 nan 0.000 0.458 429 V N 3.161 122.923 119.914 -0.254 0.000 2.444 429 V HA 0.372 4.491 4.120 -0.001 0.000 0.294 429 V C -0.881 174.993 176.094 -0.367 0.000 1.022 429 V CA -0.873 61.279 62.300 -0.247 0.000 0.850 429 V CB 1.253 32.916 31.823 -0.265 0.000 0.992 429 V HN 0.887 nan 8.190 nan 0.000 0.426 430 H N 4.334 123.286 119.070 -0.197 0.000 2.519 430 H HA 0.562 5.118 4.556 -0.001 0.000 0.316 430 H C -0.229 174.895 175.328 -0.341 0.000 1.065 430 H CA -0.271 55.650 56.048 -0.213 0.000 1.264 430 H CB 1.249 30.925 29.762 -0.144 0.000 1.413 430 H HN 0.534 nan 8.280 nan 0.000 0.465 431 I N 3.678 124.091 120.570 -0.263 0.000 2.325 431 I HA 0.044 4.214 4.170 -0.001 0.000 0.291 431 I C 0.046 175.981 176.117 -0.303 0.000 1.019 431 I CA -0.454 60.599 61.300 -0.411 0.000 1.302 431 I CB 0.590 38.212 38.000 -0.629 0.000 1.401 431 I HN 0.779 nan 8.210 nan 0.000 0.485 432 N N 3.843 122.254 118.700 -0.482 0.000 2.740 432 N HA -0.251 4.489 4.740 -0.001 0.000 0.248 432 N C -0.753 174.703 175.510 -0.089 0.000 1.062 432 N CA 0.777 53.662 53.050 -0.274 0.000 0.704 432 N CB -1.095 37.445 38.487 0.089 0.000 0.968 432 N HN 0.834 nan 8.380 nan 0.000 0.547 433 N N -0.432 118.095 118.700 -0.287 0.000 2.745 433 N HA 0.211 4.950 4.740 -0.001 0.000 0.256 433 N C -1.175 174.312 175.510 -0.039 0.000 1.268 433 N CA -0.890 52.160 53.050 0.001 0.000 0.887 433 N CB 1.142 39.645 38.487 0.026 0.000 1.575 433 N HN 0.184 nan 8.380 nan 0.000 0.496 434 K N -0.120 120.312 120.400 0.052 0.000 2.219 434 K HA 0.347 4.667 4.320 -0.001 0.000 0.258 434 K C -0.165 176.275 176.600 -0.268 0.000 1.008 434 K CA -0.473 55.820 56.287 0.010 0.000 0.928 434 K CB 0.245 32.766 32.500 0.034 0.000 0.983 434 K HN 0.545 nan 8.250 nan 0.000 0.484 435 T N -0.338 114.109 114.554 -0.178 0.000 2.856 435 T HA 0.181 4.531 4.350 -0.001 0.000 0.306 435 T C -0.233 174.330 174.700 -0.228 0.000 1.062 435 T CA -0.479 61.488 62.100 -0.222 0.000 1.083 435 T CB 0.480 69.363 68.868 0.024 0.000 0.984 435 T HN 0.843 nan 8.240 nan 0.000 0.542 436 Q N -0.210 119.506 119.800 -0.141 0.000 2.903 436 Q HA 0.273 4.612 4.340 -0.001 0.000 0.277 436 Q C -0.133 175.878 176.000 0.018 0.000 0.933 436 Q CA -1.186 54.569 55.803 -0.080 0.000 0.822 436 Q CB 0.716 29.361 28.738 -0.155 0.000 1.693 436 Q HN 0.533 nan 8.270 nan 0.000 0.447 437 R N 0.675 121.076 120.500 -0.166 0.000 2.280 437 R HA 0.066 4.405 4.340 -0.001 0.000 0.207 437 R C 0.685 176.885 176.300 -0.166 0.000 1.043 437 R CA 0.675 56.557 56.100 -0.364 0.000 1.006 437 R CB -0.301 29.548 30.300 -0.751 0.000 0.885 437 R HN 0.817 nan 8.270 nan 0.000 0.467 438 G N 2.741 111.475 108.800 -0.109 0.000 2.938 438 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.324 438 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.324 438 G C -0.052 174.726 174.900 -0.204 0.000 0.220 438 G CA 1.051 46.092 45.100 -0.099 0.000 1.222 438 G HN 0.358 nan 8.290 nan 0.000 0.274 439 T N 1.096 115.440 114.554 -0.350 0.000 1.377 439 T HA -0.175 4.174 4.350 -0.001 0.000 0.677 439 T C 0.431 174.850 174.700 -0.469 0.000 0.963 439 T CA 0.378 62.129 62.100 -0.582 0.000 3.590 439 T CB -0.589 67.548 68.868 -1.219 0.000 2.055 439 T HN 0.741 nan 8.240 nan 0.000 0.401 440 D N 1.758 121.936 120.400 -0.370 0.000 2.392 440 D HA -0.084 4.555 4.640 -0.001 0.000 0.228 440 D C 1.886 178.065 176.300 -0.201 0.000 1.003 440 D CA 0.908 54.751 54.000 -0.262 0.000 0.917 440 D CB 0.010 40.659 40.800 -0.251 0.000 0.890 440 D HN 0.826 nan 8.370 nan 0.000 0.532 441 N N 0.219 118.749 118.700 -0.283 0.000 2.415 441 N HA -0.119 4.620 4.740 -0.001 0.000 0.176 441 N C 0.613 176.311 175.510 0.314 0.000 1.042 441 N CA 0.037 53.051 53.050 -0.061 0.000 0.902 441 N CB -0.306 38.096 38.487 -0.141 0.000 0.986 441 N HN -0.074 nan 8.380 nan 0.000 0.447 442 F N 3.057 123.057 119.950 0.083 0.000 2.450 442 F HA 0.374 4.901 4.527 -0.001 0.000 0.339 442 F C -1.606 174.258 175.800 0.107 0.000 1.146 442 F CA -3.078 54.988 58.000 0.110 0.000 1.267 442 F CB -0.367 38.659 39.000 0.044 0.000 1.178 442 F HN -0.070 nan 8.300 nan 0.000 0.585 443 P HA 0.116 nan 4.420 nan 0.000 0.271 443 P C -1.057 176.265 177.300 0.036 0.000 1.218 443 P CA 0.040 62.961 63.100 -0.298 0.000 0.780 443 P CB 0.768 32.047 31.700 -0.703 0.000 0.901 444 F N 5.038 124.913 119.950 -0.125 0.000 2.579 444 F HA 0.558 5.084 4.527 -0.001 0.000 0.325 444 F C -1.001 174.772 175.800 -0.045 0.000 1.162 444 F CA -0.784 57.188 58.000 -0.045 0.000 0.946 444 F CB 0.857 39.856 39.000 -0.002 0.000 1.211 444 F HN 0.270 nan 8.300 nan 0.000 0.447 445 L N 3.208 124.106 121.223 -0.542 0.000 2.630 445 L HA 1.126 5.465 4.340 -0.001 0.000 0.258 445 L C -1.128 175.490 176.870 -0.419 0.000 1.072 445 L CA -1.074 53.506 54.840 -0.434 0.000 0.885 445 L CB 1.952 43.880 42.059 -0.217 0.000 1.502 445 L HN 0.713 nan 8.230 nan 0.000 0.406 446 G N -0.498 108.148 108.800 -0.256 0.000 2.659 446 G HA2 0.786 4.745 3.960 -0.001 0.000 0.296 446 G HA3 0.786 4.745 3.960 -0.001 0.000 0.296 446 G C -1.376 173.479 174.900 -0.076 0.000 1.369 446 G CA -0.275 44.730 45.100 -0.157 0.000 0.937 446 G HN 0.998 nan 8.290 nan 0.000 0.485 447 A N 0.729 123.526 122.820 -0.038 0.000 2.248 447 A HA 0.876 5.195 4.320 -0.001 0.000 0.316 447 A C 1.008 178.594 177.584 0.003 0.000 1.101 447 A CA 0.294 52.319 52.037 -0.019 0.000 0.875 447 A CB 0.397 19.388 19.000 -0.015 0.000 1.207 447 A HN 1.061 nan 8.150 nan 0.000 0.504 448 K N -1.071 119.325 120.400 -0.006 0.000 1.770 448 K HA -0.220 4.099 4.320 -0.001 0.000 0.116 448 K C 0.743 177.338 176.600 -0.009 0.000 1.151 448 K CA 2.104 58.382 56.287 -0.014 0.000 0.383 448 K CB -0.725 31.763 32.500 -0.021 0.000 0.607 448 K HN 0.554 nan 8.250 nan 0.000 0.907 449 K N 1.034 121.421 120.400 -0.022 0.000 2.525 449 K HA 0.119 4.439 4.320 -0.001 0.000 0.192 449 K C 1.415 178.075 176.600 0.101 0.000 1.029 449 K CA 0.755 57.037 56.287 -0.009 0.000 1.029 449 K CB 0.208 32.632 32.500 -0.126 0.000 0.814 449 K HN 0.285 nan 8.250 nan 0.000 0.503 450 S N 0.225 116.002 115.700 0.128 0.000 2.603 450 S HA 0.144 4.614 4.470 -0.001 0.000 0.220 450 S C 0.850 175.492 174.600 0.071 0.000 0.967 450 S CA 0.476 58.767 58.200 0.153 0.000 0.920 450 S CB 0.307 63.580 63.200 0.121 0.000 0.773 450 S HN 0.576 nan 8.310 nan 0.000 0.529 451 G N -0.117 108.712 108.800 0.049 0.000 2.356 451 G HA2 0.497 4.457 3.960 -0.001 0.000 0.288 451 G HA3 0.497 4.457 3.960 -0.001 0.000 0.288 451 G C -2.071 172.839 174.900 0.016 0.000 1.302 451 G CA -0.256 44.866 45.100 0.036 0.000 0.887 451 G HN 0.522 nan 8.290 nan 0.000 0.521 452 A N -1.060 121.774 122.820 0.022 0.000 2.465 452 A HA 1.146 5.465 4.320 -0.001 0.000 0.292 452 A C 0.394 177.998 177.584 0.032 0.000 1.041 452 A CA 0.903 52.949 52.037 0.014 0.000 0.718 452 A CB 1.216 20.221 19.000 0.007 0.000 1.266 452 A HN 2.930 nan 8.150 nan 0.000 0.403 453 G N 0.335 109.153 108.800 0.030 0.000 2.675 453 G HA2 0.174 4.133 3.960 -0.001 0.000 0.686 453 G HA3 0.174 4.133 3.960 -0.001 0.000 0.686 453 G C -0.812 174.116 174.900 0.046 0.000 1.215 453 G CA -0.427 44.713 45.100 0.068 0.000 0.777 453 G HN 1.293 nan 8.290 nan 0.000 0.638 454 I N 1.927 122.541 120.570 0.073 0.000 2.330 454 I HA 0.323 4.493 4.170 -0.001 0.000 0.289 454 I C 0.872 177.064 176.117 0.125 0.000 1.001 454 I CA -0.567 60.750 61.300 0.028 0.000 1.193 454 I CB 1.451 39.440 38.000 -0.018 0.000 1.345 454 I HN 0.614 nan 8.210 nan 0.000 0.461 455 Q N 3.487 123.361 119.800 0.122 0.000 2.173 455 Q HA 0.762 5.102 4.340 -0.001 0.000 0.186 455 Q C 0.036 176.205 176.000 0.282 0.000 1.018 455 Q CA -0.612 55.333 55.803 0.237 0.000 1.064 455 Q CB 1.628 30.553 28.738 0.311 0.000 1.130 455 Q HN 0.861 nan 8.270 nan 0.000 0.553 456 G N -1.396 107.586 108.800 0.304 0.000 2.674 456 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.686 456 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.686 456 G C 0.213 175.307 174.900 0.323 0.000 1.195 456 G CA -0.502 44.800 45.100 0.336 0.000 0.776 456 G HN 0.385 nan 8.290 nan 0.000 0.654 457 V N 2.486 122.524 119.914 0.207 0.000 2.218 457 V HA -0.321 3.798 4.120 -0.001 0.000 0.251 457 V C 3.085 179.255 176.094 0.126 0.000 1.057 457 V CA 3.189 65.591 62.300 0.169 0.000 1.022 457 V CB -0.686 31.274 31.823 0.229 0.000 0.645 457 V HN 1.015 nan 8.190 nan 0.000 0.451 458 K N -0.762 119.668 120.400 0.049 0.000 2.044 458 K HA -0.246 4.073 4.320 -0.001 0.000 0.210 458 K C 2.154 178.613 176.600 -0.234 0.000 1.049 458 K CA 2.440 58.622 56.287 -0.175 0.000 0.927 458 K CB -0.406 31.861 32.500 -0.388 0.000 0.713 458 K HN 0.601 nan 8.250 nan 0.000 0.443 459 Y N 0.663 121.016 120.300 0.088 0.000 2.373 459 Y HA -0.035 4.514 4.550 -0.001 0.000 0.293 459 Y C 2.597 178.542 175.900 0.076 0.000 1.129 459 Y CA 0.902 59.050 58.100 0.081 0.000 1.226 459 Y CB -0.199 38.316 38.460 0.092 0.000 1.000 459 Y HN 0.062 nan 8.280 nan 0.000 0.549 460 S N 0.136 115.960 115.700 0.207 0.000 2.406 460 S HA -0.093 4.376 4.470 -0.001 0.000 0.228 460 S C 1.973 176.597 174.600 0.039 0.000 1.020 460 S CA 1.075 59.352 58.200 0.127 0.000 0.965 460 S CB -0.372 62.898 63.200 0.117 0.000 0.798 460 S HN 0.386 nan 8.310 nan 0.000 0.488 461 I N 1.515 122.102 120.570 0.030 0.000 2.252 461 I HA -0.157 4.013 4.170 -0.001 0.000 0.245 461 I C 2.407 178.521 176.117 -0.005 0.000 1.102 461 I CA 1.178 62.477 61.300 -0.002 0.000 1.385 461 I CB -0.410 37.586 38.000 -0.006 0.000 1.064 461 I HN 0.294 nan 8.210 nan 0.000 0.414 462 E N 1.174 121.379 120.200 0.009 0.000 2.110 462 E HA -0.202 4.148 4.350 -0.001 0.000 0.193 462 E C 2.355 178.988 176.600 0.056 0.000 0.988 462 E CA 1.288 57.704 56.400 0.027 0.000 0.804 462 E CB -0.194 29.528 29.700 0.035 0.000 0.745 462 E HN 0.512 nan 8.360 nan 0.000 0.458 463 A N 1.114 123.982 122.820 0.081 0.000 1.902 463 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 463 A C 1.943 179.550 177.584 0.038 0.000 1.181 463 A CA 1.154 53.273 52.037 0.137 0.000 0.623 463 A CB -0.286 18.842 19.000 0.214 0.000 0.818 463 A HN 0.138 nan 8.150 nan 0.000 0.443 464 M N 1.041 120.520 119.600 -0.200 0.000 2.631 464 M HA 0.097 4.577 4.480 -0.001 0.000 0.241 464 M C -0.144 176.068 176.300 -0.146 0.000 1.255 464 M CA 0.317 55.361 55.300 -0.426 0.000 0.983 464 M CB -0.326 31.919 32.600 -0.592 0.000 1.580 464 M HN 0.520 nan 8.290 nan 0.000 0.464 465 T N -4.340 110.196 114.554 -0.030 0.000 2.896 465 T HA 0.601 4.950 4.350 -0.001 0.000 0.297 465 T C -0.391 174.337 174.700 0.047 0.000 1.108 465 T CA -0.754 61.355 62.100 0.015 0.000 1.004 465 T CB 2.823 71.705 68.868 0.023 0.000 1.159 465 T HN 0.007 nan 8.240 nan 0.000 0.499 466 T N -0.429 114.153 114.554 0.047 0.000 2.718 466 T HA 0.762 5.112 4.350 -0.001 0.000 0.267 466 T C -1.213 173.511 174.700 0.039 0.000 0.957 466 T CA -0.579 61.550 62.100 0.049 0.000 1.025 466 T CB 1.653 70.552 68.868 0.050 0.000 1.355 466 T HN 0.674 nan 8.240 nan 0.000 0.572 467 V N 1.409 121.343 119.914 0.034 0.000 2.864 467 V HA 0.811 4.930 4.120 -0.001 0.000 0.314 467 V C -1.182 174.927 176.094 0.025 0.000 1.073 467 V CA -0.726 61.591 62.300 0.028 0.000 0.956 467 V CB 2.176 34.014 31.823 0.024 0.000 1.023 467 V HN 0.851 nan 8.190 nan 0.000 0.435 468 K N 2.204 122.619 120.400 0.025 0.000 2.545 468 K HA 0.551 4.870 4.320 -0.001 0.000 0.252 468 K C -0.952 175.664 176.600 0.026 0.000 0.948 468 K CA 0.038 56.340 56.287 0.024 0.000 0.827 468 K CB 1.739 34.254 32.500 0.024 0.000 1.128 468 K HN 0.605 nan 8.250 nan 0.000 0.429 469 S N 3.478 119.192 115.700 0.024 0.000 2.433 469 S HA 0.569 5.038 4.470 -0.001 0.000 0.310 469 S C -1.065 173.559 174.600 0.040 0.000 1.097 469 S CA -0.577 57.640 58.200 0.028 0.000 1.103 469 S CB 0.614 63.822 63.200 0.015 0.000 0.992 469 S HN 0.327 nan 8.310 nan 0.000 0.469 470 V N 6.348 126.300 119.914 0.064 0.000 2.357 470 V HA 0.481 4.600 4.120 -0.001 0.000 0.284 470 V C -0.385 175.798 176.094 0.147 0.000 1.018 470 V CA -0.614 61.744 62.300 0.098 0.000 0.841 470 V CB 1.490 33.376 31.823 0.105 0.000 0.991 470 V HN 0.726 nan 8.190 nan 0.000 0.437 471 V N 6.689 126.682 119.914 0.133 0.000 2.459 471 V HA 0.720 4.840 4.120 -0.001 0.000 0.295 471 V C -0.437 175.783 176.094 0.209 0.000 1.029 471 V CA -0.511 61.852 62.300 0.105 0.000 0.874 471 V CB 1.319 33.158 31.823 0.028 0.000 0.985 471 V HN 0.826 nan 8.190 nan 0.000 0.438 472 F N 1.252 121.202 119.950 -0.000 0.000 2.686 472 F HA 0.763 5.289 4.527 -0.001 0.000 0.311 472 F C -1.245 174.556 175.800 0.003 0.000 1.128 472 F CA -1.214 56.786 58.000 0.001 0.000 0.946 472 F CB 1.466 40.466 39.000 0.001 0.000 1.336 472 F HN 0.325 nan 8.300 nan 0.000 0.457 473 D N 2.405 122.859 120.400 0.090 0.000 2.168 473 D HA 0.474 5.113 4.640 -0.001 0.000 0.246 473 D C -0.051 176.302 176.300 0.088 0.000 1.050 473 D CA -0.014 53.981 54.000 -0.009 0.000 0.857 473 D CB 2.329 43.147 40.800 0.030 0.000 1.169 473 D HN 0.560 nan 8.370 nan 0.000 0.453 474 I N 1.796 122.361 120.570 -0.009 0.000 2.519 474 I HA 0.157 4.326 4.170 -0.001 0.000 0.287 474 I C 1.049 177.201 176.117 0.058 0.000 1.047 474 I CA -0.160 61.179 61.300 0.065 0.000 1.381 474 I CB 0.749 38.752 38.000 0.006 0.000 1.417 474 I HN -0.001 nan 8.210 nan 0.000 0.540 475 K N 0.000 120.444 120.400 0.073 0.000 2.780 475 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 475 K CA 0.000 56.316 56.287 0.049 0.000 0.838 475 K CB 0.000 32.530 32.500 0.051 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543