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_A 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 0.000 174.681 174.700 -0.032 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 1.935 122.317 120.400 -0.030 0.000 2.166 3 K HA 0.248 4.569 4.320 0.001 0.000 0.273 3 K C -0.059 176.491 176.600 -0.084 0.000 1.095 3 K CA 0.231 56.467 56.287 -0.085 0.000 0.985 3 K CB -0.437 32.037 32.500 -0.043 0.000 1.172 3 K HN 0.570 nan 8.250 nan 0.000 0.401 4 Q N 3.696 123.421 119.800 -0.124 0.000 2.314 4 Q HA 0.154 4.495 4.340 0.001 0.000 0.257 4 Q C -0.822 175.092 176.000 -0.144 0.000 0.975 4 Q CA -0.522 55.247 55.803 -0.057 0.000 0.933 4 Q CB 0.632 29.352 28.738 -0.030 0.000 1.195 4 Q HN 0.474 nan 8.270 nan 0.000 0.426 5 Y N 1.452 121.747 120.300 -0.009 0.000 2.307 5 Y HA 0.285 4.835 4.550 0.001 0.000 0.324 5 Y C 0.359 176.296 175.900 0.062 0.000 1.238 5 Y CA -0.169 57.935 58.100 0.008 0.000 1.280 5 Y CB 0.972 39.444 38.460 0.020 0.000 1.248 5 Y HN 0.334 nan 8.280 nan 0.000 0.508 6 K N 1.345 121.905 120.400 0.267 0.000 2.340 6 K HA 0.375 4.696 4.320 0.001 0.000 0.244 6 K C -0.971 175.924 176.600 0.492 0.000 0.973 6 K CA -1.213 55.271 56.287 0.328 0.000 0.828 6 K CB 1.378 34.091 32.500 0.356 0.000 1.226 6 K HN 0.530 nan 8.250 nan 0.000 0.437 7 N N 0.992 119.905 118.700 0.354 0.000 2.515 7 N HA 0.107 4.847 4.740 0.001 0.000 0.279 7 N C -1.256 174.394 175.510 0.233 0.000 1.164 7 N CA -0.177 53.035 53.050 0.270 0.000 0.982 7 N CB 0.668 39.214 38.487 0.098 0.000 1.170 7 N HN 0.435 nan 8.380 nan 0.000 0.474 8 Y N 1.891 122.107 120.300 -0.140 0.000 2.454 8 Y HA 0.330 4.880 4.550 0.001 0.000 0.345 8 Y C -0.822 174.892 175.900 -0.309 0.000 0.970 8 Y CA -0.553 57.228 58.100 -0.531 0.000 1.204 8 Y CB 0.306 38.327 38.460 -0.731 0.000 1.122 8 Y HN 0.088 nan 8.280 nan 0.000 0.514 9 V N 5.915 125.514 119.914 -0.525 0.000 2.483 9 V HA 0.219 4.340 4.120 0.001 0.000 0.297 9 V C -0.003 175.819 176.094 -0.454 0.000 1.027 9 V CA -1.364 60.699 62.300 -0.395 0.000 0.855 9 V CB 1.426 33.177 31.823 -0.120 0.000 0.995 9 V HN 0.813 nan 8.190 nan 0.000 0.424 10 N N 3.691 122.107 118.700 -0.474 0.000 2.714 10 N HA -0.201 4.539 4.740 0.001 0.000 0.252 10 N C 1.070 176.342 175.510 -0.397 0.000 1.014 10 N CA 1.828 54.653 53.050 -0.375 0.000 0.735 10 N CB -0.971 37.366 38.487 -0.250 0.000 0.924 10 N HN 1.761 nan 8.380 nan 0.000 0.540 11 G N -1.422 106.951 108.800 -0.712 0.000 2.148 11 G HA2 -0.285 3.675 3.960 0.001 0.000 0.254 11 G HA3 -0.285 3.675 3.960 0.001 0.000 0.254 11 G C -0.452 174.211 174.900 -0.395 0.000 0.981 11 G CA 0.712 45.496 45.100 -0.527 0.000 0.670 11 G HN 0.595 nan 8.290 nan 0.000 0.528 12 E N -1.329 118.544 120.200 -0.546 0.000 2.317 12 E HA 0.498 4.848 4.350 0.001 0.000 0.270 12 E C -0.913 175.549 176.600 -0.230 0.000 0.885 12 E CA -0.957 55.315 56.400 -0.212 0.000 0.760 12 E CB 1.134 30.791 29.700 -0.072 0.000 1.227 12 E HN 0.258 nan 8.360 nan 0.000 0.434 13 W N 1.761 123.149 121.300 0.147 0.000 2.338 13 W HA 0.340 5.001 4.660 0.001 0.000 0.307 13 W C 0.415 176.984 176.519 0.083 0.000 1.167 13 W CA -0.405 57.042 57.345 0.170 0.000 1.208 13 W CB 1.000 30.563 29.460 0.172 0.000 1.228 13 W HN 0.038 nan 8.180 nan 0.000 0.499 14 K N 3.800 124.362 120.400 0.270 0.000 2.378 14 K HA 0.561 4.882 4.320 0.001 0.000 0.252 14 K C -0.762 175.919 176.600 0.136 0.000 0.931 14 K CA -0.928 55.448 56.287 0.149 0.000 0.794 14 K CB 2.230 34.768 32.500 0.063 0.000 1.181 14 K HN 0.309 nan 8.250 nan 0.000 0.425 15 L N 0.957 122.235 121.223 0.091 0.000 2.387 15 L HA 0.441 4.782 4.340 0.001 0.000 0.266 15 L C 0.107 176.997 176.870 0.034 0.000 1.059 15 L CA -0.465 54.415 54.840 0.067 0.000 0.801 15 L CB 1.869 43.956 42.059 0.048 0.000 1.223 15 L HN 0.621 nan 8.230 nan 0.000 0.456 16 S N -0.813 114.902 115.700 0.025 0.000 2.739 16 S HA 0.170 4.640 4.470 0.001 0.000 0.306 16 S C 0.680 175.280 174.600 0.000 0.000 1.115 16 S CA -0.669 57.533 58.200 0.004 0.000 0.985 16 S CB 1.883 65.083 63.200 0.000 0.000 1.133 16 S HN 0.674 nan 8.310 nan 0.000 0.541 17 E N 0.554 120.748 120.200 -0.010 0.000 2.150 17 E HA -0.094 4.256 4.350 0.001 0.000 0.193 17 E C -0.208 176.390 176.600 -0.004 0.000 0.985 17 E CA 0.868 57.263 56.400 -0.009 0.000 0.814 17 E CB 0.139 29.829 29.700 -0.016 0.000 0.752 17 E HN 0.389 nan 8.360 nan 0.000 0.466 18 N N 0.605 119.303 118.700 -0.003 0.000 2.404 18 N HA 0.186 4.927 4.740 0.001 0.000 0.297 18 N C -0.753 174.762 175.510 0.008 0.000 1.163 18 N CA -0.331 52.719 53.050 0.001 0.000 0.864 18 N CB 1.768 40.253 38.487 -0.003 0.000 1.247 18 N HN 0.172 nan 8.380 nan 0.000 0.510 19 E N -0.317 119.891 120.200 0.013 0.000 2.456 19 E HA 0.652 5.002 4.350 0.001 0.000 0.276 19 E C -1.224 175.387 176.600 0.019 0.000 0.981 19 E CA -0.777 55.635 56.400 0.019 0.000 0.814 19 E CB 1.599 31.313 29.700 0.024 0.000 1.382 19 E HN 0.375 nan 8.360 nan 0.000 0.459 20 I N 0.930 121.512 120.570 0.019 0.000 2.466 20 I HA 0.341 4.511 4.170 0.001 0.000 0.289 20 I C -0.533 175.583 176.117 -0.000 0.000 1.026 20 I CA -0.999 60.313 61.300 0.019 0.000 1.078 20 I CB 1.965 39.976 38.000 0.019 0.000 1.249 20 I HN 0.328 nan 8.210 nan 0.000 0.429 21 K N 6.072 126.467 120.400 -0.008 0.000 2.205 21 K HA 0.551 4.871 4.320 0.001 0.000 0.279 21 K C -0.761 175.724 176.600 -0.192 0.000 1.027 21 K CA -0.567 55.645 56.287 -0.124 0.000 0.932 21 K CB 1.479 33.890 32.500 -0.150 0.000 1.032 21 K HN 0.372 nan 8.250 nan 0.000 0.466 22 I N 3.628 124.017 120.570 -0.302 0.000 2.441 22 I HA 0.298 4.468 4.170 0.001 0.000 0.295 22 I C -0.381 175.493 176.117 -0.405 0.000 0.994 22 I CA -0.740 60.434 61.300 -0.211 0.000 1.144 22 I CB 0.759 38.694 38.000 -0.109 0.000 1.314 22 I HN 0.517 nan 8.210 nan 0.000 0.445 23 Y N 2.589 122.896 120.300 0.013 0.000 2.587 23 Y HA 0.380 4.931 4.550 0.001 0.000 0.337 23 Y C 0.426 176.335 175.900 0.016 0.000 1.065 23 Y CA -0.970 57.139 58.100 0.016 0.000 1.126 23 Y CB 1.128 39.596 38.460 0.012 0.000 1.279 23 Y HN 0.436 nan 8.280 nan 0.000 0.489 24 E N 2.771 123.082 120.200 0.185 0.000 2.223 24 E HA 0.139 4.490 4.350 0.001 0.000 0.282 24 E C -1.970 174.692 176.600 0.104 0.000 1.046 24 E CA -1.644 54.824 56.400 0.114 0.000 0.857 24 E CB 0.900 30.655 29.700 0.092 0.000 1.055 24 E HN 0.392 nan 8.360 nan 0.000 0.409 25 P HA -0.205 nan 4.420 nan 0.000 0.221 25 P C 0.689 178.018 177.300 0.048 0.000 1.145 25 P CA 1.088 64.221 63.100 0.056 0.000 0.795 25 P CB 0.335 32.065 31.700 0.050 0.000 0.775 26 A N -0.863 121.991 122.820 0.057 0.000 1.956 26 A HA 0.005 4.325 4.320 0.001 0.000 0.212 26 A C 2.138 179.746 177.584 0.041 0.000 1.188 26 A CA 1.542 53.608 52.037 0.048 0.000 0.675 26 A CB -0.745 18.288 19.000 0.055 0.000 0.845 26 A HN 0.293 nan 8.150 nan 0.000 0.455 27 S N -3.197 112.533 115.700 0.050 0.000 2.524 27 S HA 0.418 4.889 4.470 0.001 0.000 0.222 27 S C 1.464 176.092 174.600 0.048 0.000 1.040 27 S CA 1.208 59.435 58.200 0.045 0.000 0.915 27 S CB 0.289 63.517 63.200 0.048 0.000 0.831 27 S HN 1.846 nan 8.310 nan 0.000 0.492 28 G N 1.379 110.219 108.800 0.068 0.000 2.179 28 G HA2 -0.133 3.827 3.960 0.001 0.000 0.260 28 G HA3 -0.133 3.827 3.960 0.001 0.000 0.260 28 G C 0.336 175.331 174.900 0.159 0.000 0.977 28 G CA 0.033 45.172 45.100 0.065 0.000 0.641 28 G HN 1.364 nan 8.290 nan 0.000 0.533 29 A N 0.196 123.110 122.820 0.157 0.000 2.425 29 A HA 0.574 4.894 4.320 0.001 0.000 0.249 29 A C 0.558 178.281 177.584 0.232 0.000 1.084 29 A CA 0.571 52.714 52.037 0.176 0.000 0.781 29 A CB 0.356 19.415 19.000 0.098 0.000 1.019 29 A HN 0.623 nan 8.150 nan 0.000 0.490 30 E N 1.642 121.961 120.200 0.199 0.000 2.344 30 E HA 0.180 4.530 4.350 0.001 0.000 0.270 30 E C 0.139 176.696 176.600 -0.071 0.000 1.021 30 E CA -0.194 56.156 56.400 -0.084 0.000 0.887 30 E CB 0.446 30.072 29.700 -0.122 0.000 0.997 30 E HN 0.714 nan 8.360 nan 0.000 0.429 31 L N 3.398 124.545 121.223 -0.127 0.000 2.408 31 L HA 0.293 4.633 4.340 0.001 0.000 0.215 31 L C 0.955 177.829 176.870 0.007 0.000 1.081 31 L CA 0.837 55.655 54.840 -0.037 0.000 0.840 31 L CB 0.249 42.285 42.059 -0.038 0.000 1.002 31 L HN 0.841 nan 8.230 nan 0.000 0.468 32 G N -0.809 107.962 108.800 -0.049 0.000 2.332 32 G HA2 0.104 4.064 3.960 0.001 0.000 0.265 32 G HA3 0.104 4.064 3.960 0.001 0.000 0.265 32 G C -1.381 173.521 174.900 0.002 0.000 1.329 32 G CA 0.021 45.156 45.100 0.058 0.000 0.949 32 G HN 0.152 nan 8.290 nan 0.000 0.476 33 S N -1.606 114.167 115.700 0.121 0.000 2.588 33 S HA 0.897 5.367 4.470 0.001 0.000 0.275 33 S C -0.565 174.119 174.600 0.139 0.000 1.130 33 S CA 0.045 58.284 58.200 0.065 0.000 0.855 33 S CB 1.596 64.816 63.200 0.032 0.000 1.116 33 S HN 2.297 nan 8.310 nan 0.000 0.472 34 V N -2.272 117.683 119.914 0.068 0.000 2.914 34 V HA 0.820 4.940 4.120 0.001 0.000 0.314 34 V C -3.262 172.867 176.094 0.058 0.000 1.084 34 V CA -2.928 59.420 62.300 0.080 0.000 0.963 34 V CB 1.095 32.932 31.823 0.024 0.000 1.025 34 V HN 0.733 nan 8.190 nan 0.000 0.432 35 P HA 0.369 nan 4.420 nan 0.000 0.269 35 P C -0.566 176.745 177.300 0.018 0.000 1.209 35 P CA 0.173 63.298 63.100 0.042 0.000 0.776 35 P CB 0.711 32.442 31.700 0.052 0.000 0.876 36 A N 3.921 126.746 122.820 0.008 0.000 2.801 36 A HA 0.372 4.692 4.320 0.001 0.000 0.344 36 A C 0.293 177.867 177.584 -0.016 0.000 1.322 36 A CA -0.554 51.482 52.037 -0.003 0.000 0.913 36 A CB -0.704 18.296 19.000 -0.000 0.000 1.140 36 A HN 0.463 nan 8.150 nan 0.000 0.487 37 M N 1.699 121.285 119.600 -0.024 0.000 2.247 37 M HA 0.077 4.557 4.480 0.001 0.000 0.318 37 M C 1.043 177.308 176.300 -0.058 0.000 1.054 37 M CA 0.543 55.819 55.300 -0.041 0.000 1.117 37 M CB 0.590 33.158 32.600 -0.052 0.000 1.515 37 M HN 0.785 nan 8.290 nan 0.000 0.442 38 S N -0.251 115.405 115.700 -0.073 0.000 2.690 38 S HA 0.343 4.813 4.470 0.001 0.000 0.291 38 S C 1.035 175.544 174.600 -0.152 0.000 1.138 38 S CA -0.279 57.858 58.200 -0.103 0.000 1.013 38 S CB 1.395 64.542 63.200 -0.088 0.000 1.053 38 S HN 0.821 nan 8.310 nan 0.000 0.539 39 T N -1.105 113.295 114.554 -0.256 0.000 2.881 39 T HA -0.106 4.244 4.350 0.001 0.000 0.270 39 T C 1.135 175.698 174.700 -0.229 0.000 1.068 39 T CA 1.510 63.330 62.100 -0.466 0.000 1.131 39 T CB -0.666 67.628 68.868 -0.957 0.000 0.871 39 T HN 0.645 nan 8.240 nan 0.000 0.479 40 E N 1.441 121.561 120.200 -0.135 0.000 2.106 40 E HA -0.016 4.335 4.350 0.001 0.000 0.192 40 E C 2.316 178.910 176.600 -0.011 0.000 0.984 40 E CA 1.112 57.489 56.400 -0.039 0.000 0.806 40 E CB -0.232 29.442 29.700 -0.043 0.000 0.750 40 E HN 0.704 nan 8.360 nan 0.000 0.458 41 E N -0.095 120.078 120.200 -0.046 0.000 2.204 41 E HA -0.109 4.241 4.350 0.001 0.000 0.194 41 E C 1.885 178.455 176.600 -0.050 0.000 0.989 41 E CA 0.758 57.141 56.400 -0.028 0.000 0.824 41 E CB 0.136 29.808 29.700 -0.047 0.000 0.756 41 E HN 0.070 nan 8.360 nan 0.000 0.477 42 V N 1.761 121.612 119.914 -0.106 0.000 2.453 42 V HA -0.205 3.915 4.120 0.001 0.000 0.247 42 V C 1.560 177.449 176.094 -0.342 0.000 1.048 42 V CA 1.664 63.808 62.300 -0.261 0.000 1.049 42 V CB -0.310 31.423 31.823 -0.149 0.000 0.672 42 V HN 0.195 nan 8.190 nan 0.000 0.457 43 D N -0.866 119.512 120.400 -0.036 0.000 2.144 43 D HA -0.199 4.441 4.640 0.001 0.000 0.199 43 D C 1.910 178.238 176.300 0.047 0.000 0.984 43 D CA 1.375 55.428 54.000 0.088 0.000 0.834 43 D CB -0.201 40.734 40.800 0.225 0.000 0.955 43 D HN 0.556 nan 8.370 nan 0.000 0.465 44 Y N 1.332 121.583 120.300 -0.081 0.000 2.263 44 Y HA -0.151 4.399 4.550 0.001 0.000 0.292 44 Y C 2.176 178.011 175.900 -0.109 0.000 1.130 44 Y CA 0.736 58.790 58.100 -0.076 0.000 1.179 44 Y CB -0.248 38.164 38.460 -0.079 0.000 0.998 44 Y HN -0.220 nan 8.280 nan 0.000 0.532 45 V N -0.625 119.162 119.914 -0.213 0.000 2.295 45 V HA -0.324 3.796 4.120 0.001 0.000 0.246 45 V C 2.074 178.055 176.094 -0.189 0.000 1.049 45 V CA 2.070 64.199 62.300 -0.284 0.000 1.024 45 V CB -0.975 30.665 31.823 -0.306 0.000 0.648 45 V HN 0.351 nan 8.190 nan 0.000 0.447 46 Y N 0.672 120.829 120.300 -0.238 0.000 2.200 46 Y HA -0.090 4.460 4.550 0.001 0.000 0.290 46 Y C 2.577 178.355 175.900 -0.203 0.000 1.137 46 Y CA 0.681 58.634 58.100 -0.246 0.000 1.163 46 Y CB -1.475 36.761 38.460 -0.373 0.000 0.988 46 Y HN 0.208 nan 8.280 nan 0.000 0.518 47 A N -0.528 122.275 122.820 -0.029 0.000 1.902 47 A HA -0.174 4.146 4.320 0.001 0.000 0.217 47 A C 2.508 179.991 177.584 -0.168 0.000 1.181 47 A CA 2.045 54.039 52.037 -0.071 0.000 0.623 47 A CB -0.954 18.015 19.000 -0.052 0.000 0.818 47 A HN 0.399 nan 8.150 nan 0.000 0.443 48 S N -0.055 115.449 115.700 -0.328 0.000 2.368 48 S HA -0.016 4.454 4.470 0.001 0.000 0.225 48 S C 2.296 176.765 174.600 -0.218 0.000 1.030 48 S CA 1.153 59.142 58.200 -0.352 0.000 0.999 48 S CB -0.457 62.419 63.200 -0.540 0.000 0.844 48 S HN 0.796 nan 8.310 nan 0.000 0.459 49 A N 2.124 124.836 122.820 -0.179 0.000 1.898 49 A HA -0.086 4.235 4.320 0.001 0.000 0.216 49 A C 2.046 179.572 177.584 -0.097 0.000 1.181 49 A CA 1.152 53.105 52.037 -0.139 0.000 0.620 49 A CB -0.311 18.625 19.000 -0.106 0.000 0.819 49 A HN 0.236 nan 8.150 nan 0.000 0.442 50 K N 0.076 120.430 120.400 -0.076 0.000 2.148 50 K HA -0.111 4.209 4.320 0.001 0.000 0.204 50 K C 1.891 178.468 176.600 -0.038 0.000 1.050 50 K CA 1.536 57.793 56.287 -0.048 0.000 0.942 50 K CB -0.312 32.167 32.500 -0.034 0.000 0.724 50 K HN 0.606 nan 8.250 nan 0.000 0.446 51 K N 0.709 121.076 120.400 -0.057 0.000 2.097 51 K HA -0.024 4.296 4.320 0.001 0.000 0.205 51 K C 1.843 178.424 176.600 -0.033 0.000 1.050 51 K CA 1.106 57.366 56.287 -0.044 0.000 0.938 51 K CB 0.036 32.497 32.500 -0.065 0.000 0.718 51 K HN 0.081 nan 8.250 nan 0.000 0.442 52 A N 0.520 123.309 122.820 -0.052 0.000 2.132 52 A HA -0.053 4.267 4.320 0.001 0.000 0.213 52 A C 1.940 179.541 177.584 0.028 0.000 1.154 52 A CA 0.311 52.330 52.037 -0.031 0.000 0.753 52 A CB -0.211 18.732 19.000 -0.094 0.000 0.826 52 A HN 0.313 nan 8.150 nan 0.000 0.469 53 Q N 0.457 120.271 119.800 0.024 0.000 2.045 53 Q HA -0.160 4.181 4.340 0.001 0.000 0.206 53 Q C -0.682 175.393 176.000 0.124 0.000 0.991 53 Q CA 2.377 58.234 55.803 0.090 0.000 0.851 53 Q CB -1.240 27.526 28.738 0.048 0.000 0.911 53 Q HN 0.425 nan 8.270 nan 0.000 0.418 54 P HA -0.142 nan 4.420 nan 0.000 0.215 54 P C 0.832 178.169 177.300 0.061 0.000 1.157 54 P CA 2.300 65.430 63.100 0.050 0.000 0.874 54 P CB -0.339 31.378 31.700 0.029 0.000 0.790 55 A N -1.593 121.278 122.820 0.085 0.000 2.014 55 A HA -0.162 4.159 4.320 0.001 0.000 0.218 55 A C 2.176 179.854 177.584 0.158 0.000 1.163 55 A CA 0.866 52.960 52.037 0.096 0.000 0.652 55 A CB -1.765 17.291 19.000 0.094 0.000 0.808 55 A HN 0.331 nan 8.150 nan 0.000 0.449 56 W N 0.705 121.989 121.300 -0.026 0.000 2.409 56 W HA -0.118 4.542 4.660 0.000 0.000 0.299 56 W C 2.272 178.762 176.519 -0.049 0.000 1.203 56 W CA 1.301 58.629 57.345 -0.029 0.000 1.298 56 W CB -0.172 29.267 29.460 -0.035 0.000 1.127 56 W HN 0.377 nan 8.180 nan 0.000 0.528 57 R N 0.980 121.474 120.500 -0.011 0.000 2.120 57 R HA -0.130 4.210 4.340 0.001 0.000 0.234 57 R C 2.144 178.323 176.300 -0.201 0.000 1.123 57 R CA 1.595 57.599 56.100 -0.160 0.000 0.975 57 R CB -0.574 29.695 30.300 -0.050 0.000 0.866 57 R HN 0.099 nan 8.270 nan 0.000 0.446 58 A N 1.130 123.882 122.820 -0.113 0.000 2.119 58 A HA 0.090 4.410 4.320 0.001 0.000 0.217 58 A C 1.063 178.564 177.584 -0.137 0.000 1.153 58 A CA 0.323 52.300 52.037 -0.100 0.000 0.692 58 A CB -0.186 18.791 19.000 -0.037 0.000 0.799 58 A HN 0.228 nan 8.150 nan 0.000 0.458 59 L N 0.818 121.923 121.223 -0.197 0.000 2.472 59 L HA 0.194 4.534 4.340 0.001 0.000 0.260 59 L C 1.097 177.796 176.870 -0.284 0.000 1.209 59 L CA -0.353 54.362 54.840 -0.209 0.000 0.817 59 L CB 0.760 42.666 42.059 -0.257 0.000 1.106 59 L HN 0.402 nan 8.230 nan 0.000 0.479 60 S N -0.415 115.162 115.700 -0.204 0.000 2.632 60 S HA 0.143 4.614 4.470 0.001 0.000 0.267 60 S C 0.813 175.279 174.600 -0.223 0.000 1.276 60 S CA -0.494 57.596 58.200 -0.184 0.000 0.998 60 S CB 0.515 63.673 63.200 -0.070 0.000 0.953 60 S HN 0.426 nan 8.310 nan 0.000 0.547 61 Y N 0.487 120.712 120.300 -0.126 0.000 2.165 61 Y HA -0.094 4.457 4.550 0.000 0.000 0.286 61 Y C 2.254 178.092 175.900 -0.103 0.000 1.155 61 Y CA 1.418 59.443 58.100 -0.126 0.000 1.164 61 Y CB -0.600 37.804 38.460 -0.093 0.000 0.978 61 Y HN 0.692 nan 8.280 nan 0.000 0.513 62 I N 0.490 121.107 120.570 0.079 0.000 2.264 62 I HA -0.292 3.878 4.170 0.001 0.000 0.248 62 I C 1.974 178.085 176.117 -0.010 0.000 1.111 62 I CA 1.747 63.065 61.300 0.031 0.000 1.382 62 I CB -0.377 37.634 38.000 0.018 0.000 1.060 62 I HN 0.243 nan 8.210 nan 0.000 0.418 63 E N -0.211 119.958 120.200 -0.051 0.000 2.107 63 E HA -0.173 4.178 4.350 0.001 0.000 0.191 63 E C 2.324 178.906 176.600 -0.031 0.000 0.982 63 E CA 0.812 57.163 56.400 -0.082 0.000 0.809 63 E CB -0.162 29.488 29.700 -0.083 0.000 0.756 63 E HN 0.484 nan 8.360 nan 0.000 0.459 64 R N 0.415 120.873 120.500 -0.071 0.000 2.115 64 R HA -0.033 4.307 4.340 0.001 0.000 0.230 64 R C 2.294 178.661 176.300 0.112 0.000 1.111 64 R CA 0.972 57.059 56.100 -0.022 0.000 0.976 64 R CB -0.170 29.919 30.300 -0.352 0.000 0.870 64 R HN 0.087 nan 8.270 nan 0.000 0.445 65 A N 1.181 124.017 122.820 0.027 0.000 1.929 65 A HA -0.025 4.295 4.320 0.001 0.000 0.216 65 A C 2.339 179.893 177.584 -0.049 0.000 1.176 65 A CA 1.410 53.414 52.037 -0.054 0.000 0.628 65 A CB -0.413 18.566 19.000 -0.035 0.000 0.816 65 A HN 0.357 nan 8.150 nan 0.000 0.444 66 A N -1.313 121.537 122.820 0.049 0.000 1.933 66 A HA -0.067 4.253 4.320 0.001 0.000 0.218 66 A C 2.069 179.693 177.584 0.067 0.000 1.175 66 A CA 1.549 53.626 52.037 0.067 0.000 0.628 66 A CB -0.760 18.208 19.000 -0.054 0.000 0.814 66 A HN 0.530 nan 8.150 nan 0.000 0.444 67 Y N 0.125 120.476 120.300 0.086 0.000 2.114 67 Y HA -0.147 4.403 4.550 0.001 0.000 0.284 67 Y C 2.270 178.192 175.900 0.037 0.000 1.143 67 Y CA 1.508 59.671 58.100 0.104 0.000 1.135 67 Y CB -0.594 38.006 38.460 0.233 0.000 0.980 67 Y HN 0.185 nan 8.280 nan 0.000 0.499 68 L N -1.231 120.104 121.223 0.187 0.000 2.083 68 L HA -0.279 4.061 4.340 0.001 0.000 0.209 68 L C 2.397 179.239 176.870 -0.048 0.000 1.083 68 L CA 1.264 56.115 54.840 0.018 0.000 0.752 68 L CB -0.664 41.381 42.059 -0.024 0.000 0.899 68 L HN 0.349 nan 8.230 nan 0.000 0.433 69 H N -0.026 119.062 119.070 0.030 0.000 2.387 69 H HA -0.159 4.397 4.556 0.001 0.000 0.299 69 H C 2.230 177.540 175.328 -0.030 0.000 1.090 69 H CA 1.285 57.329 56.048 -0.006 0.000 1.332 69 H CB 0.051 29.809 29.762 -0.006 0.000 1.386 69 H HN 0.287 nan 8.280 nan 0.000 0.516 70 K N 0.654 121.115 120.400 0.101 0.000 2.097 70 K HA -0.069 4.251 4.320 0.001 0.000 0.205 70 K C 2.109 178.681 176.600 -0.045 0.000 1.050 70 K CA 0.788 57.096 56.287 0.034 0.000 0.938 70 K CB 0.137 32.671 32.500 0.056 0.000 0.718 70 K HN -0.029 nan 8.250 nan 0.000 0.442 71 V N 1.321 121.159 119.914 -0.125 0.000 2.343 71 V HA -0.263 3.857 4.120 0.001 0.000 0.247 71 V C 2.404 178.353 176.094 -0.242 0.000 1.051 71 V CA 2.056 64.160 62.300 -0.326 0.000 1.036 71 V CB -0.689 30.719 31.823 -0.691 0.000 0.654 71 V HN 0.471 nan 8.190 nan 0.000 0.451 72 A N -0.175 122.560 122.820 -0.141 0.000 1.933 72 A HA -0.230 4.090 4.320 0.001 0.000 0.218 72 A C 1.979 179.534 177.584 -0.048 0.000 1.175 72 A CA 1.927 53.918 52.037 -0.076 0.000 0.628 72 A CB -0.577 18.423 19.000 0.001 0.000 0.814 72 A HN 0.541 nan 8.150 nan 0.000 0.444 73 D N 0.097 120.479 120.400 -0.031 0.000 2.144 73 D HA -0.102 4.539 4.640 0.001 0.000 0.199 73 D C 1.843 178.122 176.300 -0.035 0.000 0.984 73 D CA 1.074 55.060 54.000 -0.025 0.000 0.834 73 D CB -0.329 40.462 40.800 -0.015 0.000 0.955 73 D HN 0.533 nan 8.370 nan 0.000 0.465 74 I N 0.497 121.035 120.570 -0.053 0.000 2.252 74 I HA -0.216 3.954 4.170 0.001 0.000 0.245 74 I C 2.408 178.495 176.117 -0.050 0.000 1.102 74 I CA 0.621 61.891 61.300 -0.051 0.000 1.385 74 I CB -0.147 37.812 38.000 -0.069 0.000 1.064 74 I HN -0.025 nan 8.210 nan 0.000 0.414 75 L N -0.334 120.846 121.223 -0.072 0.000 2.042 75 L HA -0.242 4.098 4.340 0.001 0.000 0.210 75 L C 2.698 179.547 176.870 -0.035 0.000 1.076 75 L CA 1.116 55.922 54.840 -0.056 0.000 0.749 75 L CB -0.441 41.574 42.059 -0.073 0.000 0.893 75 L HN 0.303 nan 8.230 nan 0.000 0.432 76 M N -0.757 118.823 119.600 -0.034 0.000 2.159 76 M HA -0.200 4.280 4.480 0.001 0.000 0.263 76 M C 2.330 178.620 176.300 -0.017 0.000 1.063 76 M CA 1.522 56.807 55.300 -0.024 0.000 1.110 76 M CB -1.171 31.416 32.600 -0.021 0.000 1.374 76 M HN 0.241 nan 8.290 nan 0.000 0.411 77 R N 0.401 120.891 120.500 -0.016 0.000 2.075 77 R HA -0.138 4.202 4.340 0.001 0.000 0.232 77 R C 0.253 176.552 176.300 -0.002 0.000 1.126 77 R CA 1.486 57.581 56.100 -0.008 0.000 0.963 77 R CB 0.034 30.329 30.300 -0.009 0.000 0.858 77 R HN 0.257 nan 8.270 nan 0.000 0.435 78 D N 0.604 121.002 120.400 -0.003 0.000 2.460 78 D HA -0.008 4.632 4.640 0.001 0.000 0.229 78 D C 0.990 177.295 176.300 0.008 0.000 1.170 78 D CA 0.146 54.150 54.000 0.007 0.000 0.827 78 D CB 0.549 41.355 40.800 0.009 0.000 0.973 78 D HN 0.459 nan 8.370 nan 0.000 0.496 79 K N 0.645 121.043 120.400 -0.003 0.000 2.103 79 K HA -0.171 4.149 4.320 0.001 0.000 0.207 79 K C 1.290 177.882 176.600 -0.012 0.000 1.048 79 K CA 1.097 57.374 56.287 -0.017 0.000 0.930 79 K CB -0.012 32.468 32.500 -0.033 0.000 0.716 79 K HN -0.097 nan 8.250 nan 0.000 0.444 80 E N 1.317 121.532 120.200 0.025 0.000 2.072 80 E HA -0.086 4.264 4.350 0.001 0.000 0.191 80 E C 1.926 178.597 176.600 0.118 0.000 0.985 80 E CA 1.134 57.590 56.400 0.094 0.000 0.801 80 E CB -0.002 29.777 29.700 0.132 0.000 0.750 80 E HN 0.338 nan 8.360 nan 0.000 0.452 81 K N 0.408 120.853 120.400 0.074 0.000 2.002 81 K HA -0.101 4.220 4.320 0.001 0.000 0.209 81 K C 1.967 178.609 176.600 0.070 0.000 1.048 81 K CA 1.322 57.651 56.287 0.070 0.000 0.930 81 K CB -0.113 32.415 32.500 0.046 0.000 0.714 81 K HN 0.073 nan 8.250 nan 0.000 0.438 82 I N -0.079 120.520 120.570 0.048 0.000 2.286 82 I HA -0.141 4.029 4.170 0.001 0.000 0.245 82 I C 2.427 178.562 176.117 0.030 0.000 1.104 82 I CA 1.206 62.531 61.300 0.042 0.000 1.397 82 I CB -0.575 37.443 38.000 0.030 0.000 1.072 82 I HN 0.341 nan 8.210 nan 0.000 0.417 83 G N 0.780 109.578 108.800 -0.003 0.000 2.442 83 G HA2 -0.254 3.706 3.960 0.001 0.000 0.219 83 G HA3 -0.254 3.706 3.960 0.001 0.000 0.219 83 G C 1.878 176.798 174.900 0.033 0.000 1.141 83 G CA 0.891 45.948 45.100 -0.071 0.000 0.763 83 G HN 0.486 nan 8.290 nan 0.000 0.554 84 A N 0.782 123.713 122.820 0.186 0.000 1.883 84 A HA 0.002 4.323 4.320 0.001 0.000 0.217 84 A C 2.399 180.076 177.584 0.154 0.000 1.186 84 A CA 1.451 53.658 52.037 0.282 0.000 0.624 84 A CB -0.343 18.786 19.000 0.215 0.000 0.822 84 A HN 0.391 nan 8.150 nan 0.000 0.444 85 I N -0.905 119.724 120.570 0.099 0.000 2.406 85 I HA -0.139 4.031 4.170 0.001 0.000 0.249 85 I C 2.333 178.478 176.117 0.047 0.000 1.122 85 I CA 0.778 62.117 61.300 0.065 0.000 1.431 85 I CB -0.179 37.853 38.000 0.053 0.000 1.087 85 I HN 0.397 nan 8.210 nan 0.000 0.424 86 L N 0.220 121.465 121.223 0.037 0.000 2.083 86 L HA -0.168 4.172 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 1.888 56.739 54.840 0.020 0.000 0.752 86 L CB -0.791 41.266 42.059 -0.004 0.000 0.899 86 L HN 0.143 nan 8.230 nan 0.000 0.433 87 S N -0.702 115.023 115.700 0.042 0.000 2.368 87 S HA -0.217 4.253 4.470 0.001 0.000 0.225 87 S C 2.036 176.686 174.600 0.084 0.000 1.030 87 S CA 1.700 59.939 58.200 0.064 0.000 0.999 87 S CB -0.178 63.109 63.200 0.145 0.000 0.844 87 S HN 0.620 nan 8.310 nan 0.000 0.459 88 K N 0.459 120.909 120.400 0.083 0.000 2.167 88 K HA 0.071 4.391 4.320 0.001 0.000 0.203 88 K C 2.264 178.907 176.600 0.071 0.000 1.052 88 K CA 1.098 57.430 56.287 0.076 0.000 0.956 88 K CB -0.113 32.428 32.500 0.067 0.000 0.735 88 K HN 0.480 nan 8.250 nan 0.000 0.451 89 E N 0.756 120.992 120.200 0.060 0.000 2.107 89 E HA -0.122 4.228 4.350 0.001 0.000 0.191 89 E C 1.186 177.841 176.600 0.092 0.000 0.982 89 E CA 1.290 57.724 56.400 0.057 0.000 0.809 89 E CB 0.442 30.161 29.700 0.031 0.000 0.756 89 E HN 0.193 nan 8.360 nan 0.000 0.459 90 V N -3.307 116.681 119.914 0.122 0.000 3.276 90 V HA 0.580 4.700 4.120 0.001 0.000 0.319 90 V C 0.450 176.691 176.094 0.246 0.000 1.427 90 V CA 0.100 62.523 62.300 0.206 0.000 1.102 90 V CB 0.012 32.004 31.823 0.281 0.000 1.020 90 V HN 0.191 nan 8.190 nan 0.000 0.456 91 A N 0.302 123.223 122.820 0.168 0.000 2.687 91 A HA -0.263 4.057 4.320 0.001 0.000 0.299 91 A C 0.406 178.135 177.584 0.243 0.000 1.497 91 A CA 1.676 53.815 52.037 0.170 0.000 0.751 91 A CB -1.996 17.088 19.000 0.141 0.000 1.048 91 A HN 0.959 nan 8.150 nan 0.000 0.464 92 K N 0.272 120.768 120.400 0.160 0.000 2.164 92 K HA 0.541 4.861 4.320 0.001 0.000 0.258 92 K C 0.844 177.466 176.600 0.036 0.000 0.951 92 K CA 0.021 56.339 56.287 0.053 0.000 0.844 92 K CB 1.091 33.446 32.500 -0.241 0.000 1.099 92 K HN 0.893 nan 8.250 nan 0.000 0.435 93 G N 2.411 111.231 108.800 0.033 0.000 2.391 93 G HA2 -0.163 3.797 3.960 0.001 0.000 0.234 93 G HA3 -0.163 3.797 3.960 0.001 0.000 0.234 93 G C 0.330 175.256 174.900 0.043 0.000 1.284 93 G CA -0.015 45.119 45.100 0.056 0.000 0.873 93 G HN 0.847 nan 8.290 nan 0.000 0.549 94 Y N 1.684 121.980 120.300 -0.007 0.000 2.081 94 Y HA -0.229 4.321 4.550 0.001 0.000 0.280 94 Y C 2.760 178.649 175.900 -0.018 0.000 1.163 94 Y CA 2.432 60.526 58.100 -0.010 0.000 1.135 94 Y CB -0.079 38.380 38.460 -0.001 0.000 0.970 94 Y HN 0.585 nan 8.280 nan 0.000 0.498 95 K N -0.673 119.680 120.400 -0.079 0.000 2.063 95 K HA -0.200 4.120 4.320 0.001 0.000 0.208 95 K C 2.541 179.032 176.600 -0.181 0.000 1.048 95 K CA 1.533 57.728 56.287 -0.154 0.000 0.928 95 K CB -0.447 32.053 32.500 -0.001 0.000 0.713 95 K HN 0.282 nan 8.250 nan 0.000 0.442 96 S N 0.406 116.028 115.700 -0.129 0.000 2.383 96 S HA -0.096 4.375 4.470 0.001 0.000 0.227 96 S C 2.006 176.497 174.600 -0.182 0.000 1.026 96 S CA 1.071 59.191 58.200 -0.134 0.000 0.981 96 S CB -0.119 63.005 63.200 -0.126 0.000 0.818 96 S HN 0.371 nan 8.310 nan 0.000 0.472 97 A N 0.648 123.338 122.820 -0.217 0.000 1.930 97 A HA 0.026 4.346 4.320 0.001 0.000 0.217 97 A C 2.248 179.699 177.584 -0.221 0.000 1.175 97 A CA 1.628 53.537 52.037 -0.213 0.000 0.627 97 A CB -0.817 18.075 19.000 -0.180 0.000 0.815 97 A HN 0.454 nan 8.150 nan 0.000 0.443 98 V N -0.250 119.470 119.914 -0.324 0.000 2.667 98 V HA -0.153 3.968 4.120 0.001 0.000 0.252 98 V C 2.658 178.657 176.094 -0.158 0.000 1.065 98 V CA 2.040 64.176 62.300 -0.273 0.000 1.083 98 V CB -0.517 31.076 31.823 -0.382 0.000 0.692 98 V HN 0.535 nan 8.190 nan 0.000 0.468 99 S N -0.415 115.200 115.700 -0.141 0.000 2.383 99 S HA -0.219 4.251 4.470 0.001 0.000 0.227 99 S C 1.998 176.561 174.600 -0.061 0.000 1.026 99 S CA 1.573 59.720 58.200 -0.088 0.000 0.981 99 S CB -0.202 62.953 63.200 -0.075 0.000 0.818 99 S HN 0.760 nan 8.310 nan 0.000 0.472 100 E N 0.977 121.143 120.200 -0.056 0.000 2.085 100 E HA -0.147 4.203 4.350 0.001 0.000 0.194 100 E C 1.830 178.422 176.600 -0.014 0.000 0.994 100 E CA 1.302 57.699 56.400 -0.005 0.000 0.801 100 E CB -0.039 29.662 29.700 0.002 0.000 0.743 100 E HN 0.305 nan 8.360 nan 0.000 0.453 101 V N 0.493 120.385 119.914 -0.037 0.000 2.358 101 V HA -0.223 3.897 4.120 0.001 0.000 0.246 101 V C 2.431 178.505 176.094 -0.033 0.000 1.047 101 V CA 1.408 63.690 62.300 -0.029 0.000 1.035 101 V CB -0.270 31.529 31.823 -0.039 0.000 0.658 101 V HN 0.213 nan 8.190 nan 0.000 0.452 102 V N 0.104 119.992 119.914 -0.043 0.000 2.343 102 V HA -0.250 3.871 4.120 0.001 0.000 0.247 102 V C 2.546 178.617 176.094 -0.038 0.000 1.051 102 V CA 2.330 64.606 62.300 -0.040 0.000 1.036 102 V CB -0.813 30.983 31.823 -0.044 0.000 0.654 102 V HN 0.487 nan 8.190 nan 0.000 0.451 103 R N -0.167 120.307 120.500 -0.043 0.000 2.148 103 R HA -0.136 4.205 4.340 0.001 0.000 0.227 103 R C 2.247 178.518 176.300 -0.048 0.000 1.103 103 R CA 1.762 57.829 56.100 -0.055 0.000 0.983 103 R CB -0.280 29.979 30.300 -0.068 0.000 0.874 103 R HN 0.548 nan 8.270 nan 0.000 0.451 104 T N 0.340 114.875 114.554 -0.031 0.000 2.821 104 T HA -0.056 4.295 4.350 0.001 0.000 0.267 104 T C 1.782 176.470 174.700 -0.020 0.000 1.046 104 T CA 1.214 63.301 62.100 -0.021 0.000 1.139 104 T CB -0.152 68.713 68.868 -0.005 0.000 0.871 104 T HN 0.410 nan 8.240 nan 0.000 0.454 105 A N 1.718 124.524 122.820 -0.024 0.000 1.930 105 A HA -0.108 4.212 4.320 0.001 0.000 0.217 105 A C 2.198 179.786 177.584 0.007 0.000 1.175 105 A CA 1.434 53.459 52.037 -0.019 0.000 0.627 105 A CB -0.473 18.513 19.000 -0.023 0.000 0.815 105 A HN 0.561 nan 8.150 nan 0.000 0.443 106 E N -0.148 120.052 120.200 -0.000 0.000 2.077 106 E HA -0.157 4.193 4.350 0.001 0.000 0.193 106 E C 1.864 178.489 176.600 0.042 0.000 0.989 106 E CA 1.354 57.764 56.400 0.016 0.000 0.800 106 E CB -0.323 29.361 29.700 -0.026 0.000 0.746 106 E HN 0.712 nan 8.360 nan 0.000 0.452 107 I N 0.929 121.501 120.570 0.005 0.000 2.315 107 I HA -0.234 3.936 4.170 0.001 0.000 0.248 107 I C 2.359 178.518 176.117 0.071 0.000 1.117 107 I CA 0.912 62.224 61.300 0.020 0.000 1.404 107 I CB -0.239 37.747 38.000 -0.025 0.000 1.071 107 I HN 0.100 nan 8.210 nan 0.000 0.419 108 I N 0.873 121.470 120.570 0.044 0.000 2.252 108 I HA -0.273 3.898 4.170 0.001 0.000 0.245 108 I C 2.256 178.393 176.117 0.033 0.000 1.102 108 I CA 1.251 62.571 61.300 0.034 0.000 1.385 108 I CB -0.486 37.509 38.000 -0.008 0.000 1.064 108 I HN 0.310 nan 8.210 nan 0.000 0.414 109 N N 0.220 118.971 118.700 0.085 0.000 2.142 109 N HA -0.213 4.527 4.740 0.001 0.000 0.186 109 N C 1.867 177.471 175.510 0.157 0.000 1.023 109 N CA 1.353 54.499 53.050 0.160 0.000 0.852 109 N CB -0.402 38.222 38.487 0.228 0.000 0.998 109 N HN 0.342 nan 8.380 nan 0.000 0.424 110 Y N 1.585 121.907 120.300 0.036 0.000 2.242 110 Y HA -0.083 4.468 4.550 0.001 0.000 0.291 110 Y C 2.301 178.203 175.900 0.004 0.000 1.137 110 Y CA 1.473 59.586 58.100 0.022 0.000 1.181 110 Y CB -0.231 38.230 38.460 0.002 0.000 0.989 110 Y HN 0.064 nan 8.280 nan 0.000 0.527 111 A N -0.145 122.776 122.820 0.168 0.000 1.969 111 A HA -0.048 4.272 4.320 0.001 0.000 0.218 111 A C 2.344 179.925 177.584 -0.004 0.000 1.169 111 A CA 1.427 53.517 52.037 0.089 0.000 0.635 111 A CB -1.233 17.821 19.000 0.090 0.000 0.810 111 A HN 0.524 nan 8.150 nan 0.000 0.445 112 A N -0.312 122.472 122.820 -0.060 0.000 1.898 112 A HA -0.116 4.205 4.320 0.001 0.000 0.216 112 A C 1.944 179.464 177.584 -0.106 0.000 1.181 112 A CA 1.630 53.579 52.037 -0.146 0.000 0.620 112 A CB -0.325 18.395 19.000 -0.467 0.000 0.819 112 A HN 0.409 nan 8.150 nan 0.000 0.442 113 E N -0.608 119.535 120.200 -0.096 0.000 2.216 113 E HA -0.109 4.241 4.350 0.001 0.000 0.192 113 E C 1.884 178.379 176.600 -0.175 0.000 0.988 113 E CA 1.200 57.539 56.400 -0.101 0.000 0.834 113 E CB -0.168 29.471 29.700 -0.103 0.000 0.772 113 E HN 0.732 nan 8.360 nan 0.000 0.479 114 E N 0.525 120.596 120.200 -0.214 0.000 2.107 114 E HA -0.063 4.288 4.350 0.001 0.000 0.191 114 E C 1.991 178.511 176.600 -0.135 0.000 0.982 114 E CA 1.348 57.632 56.400 -0.193 0.000 0.809 114 E CB -0.501 29.119 29.700 -0.133 0.000 0.756 114 E HN 0.212 nan 8.360 nan 0.000 0.459 115 G N 0.386 109.129 108.800 -0.095 0.000 2.511 115 G HA2 -0.113 3.847 3.960 0.001 0.000 0.217 115 G HA3 -0.113 3.847 3.960 0.001 0.000 0.217 115 G C 1.348 176.136 174.900 -0.186 0.000 1.133 115 G CA 0.817 45.867 45.100 -0.083 0.000 0.792 115 G HN 0.387 nan 8.290 nan 0.000 0.539 116 L N -1.716 119.407 121.223 -0.168 0.000 2.554 116 L HA 0.407 4.747 4.340 0.001 0.000 0.226 116 L C 1.528 178.185 176.870 -0.355 0.000 1.137 116 L CA 0.449 55.140 54.840 -0.248 0.000 0.863 116 L CB -0.061 41.962 42.059 -0.060 0.000 0.985 116 L HN -0.077 nan 8.230 nan 0.000 0.451 117 R N 0.407 120.738 120.500 -0.282 0.000 3.534 117 R HA 0.357 4.697 4.340 0.001 0.000 0.312 117 R C -0.309 175.836 176.300 -0.258 0.000 1.419 117 R CA -0.253 55.707 56.100 -0.234 0.000 1.262 117 R CB -0.036 30.168 30.300 -0.160 0.000 1.437 117 R HN 0.298 nan 8.270 nan 0.000 0.627 118 M N 2.349 121.703 119.600 -0.411 0.000 2.162 118 M HA 0.072 4.553 4.480 0.001 0.000 0.356 118 M C -0.362 175.798 176.300 -0.235 0.000 1.303 118 M CA 0.406 55.500 55.300 -0.344 0.000 1.116 118 M CB 0.468 32.753 32.600 -0.524 0.000 1.632 118 M HN 0.229 nan 8.290 nan 0.000 0.469 119 E N 3.363 123.484 120.200 -0.131 0.000 2.356 119 E HA 0.762 5.112 4.350 0.001 0.000 0.275 119 E C -0.806 175.769 176.600 -0.042 0.000 0.904 119 E CA -1.341 55.012 56.400 -0.079 0.000 0.757 119 E CB 1.425 31.083 29.700 -0.070 0.000 1.232 119 E HN 0.668 nan 8.360 nan 0.000 0.442 120 G N 0.890 109.678 108.800 -0.020 0.000 2.702 120 G HA2 0.557 4.517 3.960 0.001 0.000 0.254 120 G HA3 0.557 4.517 3.960 0.001 0.000 0.254 120 G C -0.791 174.107 174.900 -0.003 0.000 1.380 120 G CA -0.624 44.473 45.100 -0.004 0.000 1.042 120 G HN 0.741 nan 8.290 nan 0.000 0.557 121 E N -2.146 118.057 120.200 0.004 0.000 2.393 121 E HA 0.581 4.932 4.350 0.001 0.000 0.273 121 E C -1.803 174.801 176.600 0.007 0.000 0.918 121 E CA -0.909 55.492 56.400 0.003 0.000 0.773 121 E CB 2.324 32.025 29.700 0.000 0.000 1.275 121 E HN 0.235 nan 8.360 nan 0.000 0.451 122 V N 2.118 122.034 119.914 0.003 0.000 2.444 122 V HA 0.376 4.496 4.120 0.001 0.000 0.294 122 V C -0.291 175.795 176.094 -0.012 0.000 1.022 122 V CA -0.706 61.593 62.300 -0.002 0.000 0.850 122 V CB 0.952 32.776 31.823 0.002 0.000 0.992 122 V HN 0.542 nan 8.190 nan 0.000 0.426 123 L N 3.640 124.850 121.223 -0.022 0.000 2.331 123 L HA 0.670 5.011 4.340 0.001 0.000 0.275 123 L C -0.050 176.798 176.870 -0.037 0.000 1.022 123 L CA -0.760 54.066 54.840 -0.023 0.000 0.812 123 L CB 1.738 43.784 42.059 -0.022 0.000 1.257 123 L HN 0.484 nan 8.230 nan 0.000 0.435 124 E N 1.243 121.429 120.200 -0.022 0.000 2.197 124 E HA 0.188 4.539 4.350 0.001 0.000 0.281 124 E C 0.666 177.262 176.600 -0.007 0.000 0.995 124 E CA -0.211 56.175 56.400 -0.024 0.000 0.808 124 E CB 2.010 31.704 29.700 -0.010 0.000 1.093 124 E HN 0.806 nan 8.360 nan 0.000 0.394 125 G N 2.607 111.394 108.800 -0.021 0.000 2.421 125 G HA2 -0.181 3.780 3.960 0.001 0.000 0.217 125 G HA3 -0.181 3.780 3.960 0.001 0.000 0.217 125 G C 1.246 176.175 174.900 0.047 0.000 1.143 125 G CA 0.603 45.707 45.100 0.006 0.000 0.784 125 G HN 0.578 nan 8.290 nan 0.000 0.541 126 G N 0.334 109.148 108.800 0.024 0.000 2.708 126 G HA2 0.039 4.000 3.960 0.001 0.000 0.210 126 G HA3 0.039 4.000 3.960 0.001 0.000 0.210 126 G C 1.796 176.719 174.900 0.038 0.000 1.141 126 G CA 1.020 46.136 45.100 0.027 0.000 0.788 126 G HN 0.391 nan 8.290 nan 0.000 0.531 127 S N -0.438 115.299 115.700 0.062 0.000 2.406 127 S HA 0.044 4.514 4.470 0.001 0.000 0.228 127 S C 1.626 176.290 174.600 0.107 0.000 1.020 127 S CA 0.404 58.646 58.200 0.070 0.000 0.965 127 S CB -0.155 63.093 63.200 0.079 0.000 0.798 127 S HN 0.458 nan 8.310 nan 0.000 0.488 128 F N 1.187 121.128 119.950 -0.015 0.000 2.559 128 F HA 0.369 4.896 4.527 -0.001 0.000 0.286 128 F C 0.588 176.381 175.800 -0.012 0.000 1.108 128 F CA 0.147 58.140 58.000 -0.012 0.000 1.436 128 F CB 0.714 39.707 39.000 -0.012 0.000 1.130 128 F HN 0.019 nan 8.300 nan 0.000 0.584 129 E N -0.678 119.604 120.200 0.137 0.000 2.311 129 E HA 0.422 4.773 4.350 0.001 0.000 0.281 129 E C 0.081 176.703 176.600 0.038 0.000 0.905 129 E CA 0.093 56.532 56.400 0.065 0.000 0.778 129 E CB 1.821 31.617 29.700 0.161 0.000 1.240 129 E HN 0.077 nan 8.360 nan 0.000 0.410 130 A N 3.788 126.611 122.820 0.005 0.000 1.908 130 A HA -0.156 4.165 4.320 0.001 0.000 0.218 130 A C 2.045 179.634 177.584 0.008 0.000 1.181 130 A CA 2.102 54.139 52.037 0.002 0.000 0.627 130 A CB -0.661 18.334 19.000 -0.009 0.000 0.818 130 A HN 0.698 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 0.030 4.351 4.320 0.001 0.000 0.220 131 A C 1.960 179.553 177.584 0.015 0.000 1.159 131 A CA 1.688 53.734 52.037 0.014 0.000 0.656 131 A CB -0.409 18.602 19.000 0.018 0.000 0.800 131 A HN 0.394 nan 8.150 nan 0.000 0.453 132 S N -0.536 115.178 115.700 0.023 0.000 2.583 132 S HA 0.071 4.541 4.470 0.001 0.000 0.239 132 S C 1.433 176.032 174.600 -0.001 0.000 0.966 132 S CA 0.229 58.438 58.200 0.014 0.000 0.973 132 S CB 0.058 63.276 63.200 0.031 0.000 0.794 132 S HN 0.821 nan 8.310 nan 0.000 0.463 133 K N 1.369 121.768 120.400 -0.002 0.000 2.280 133 K HA 0.003 4.323 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 1.204 57.484 56.287 -0.012 0.000 0.942 133 K CB -0.105 32.391 32.500 -0.007 0.000 0.739 133 K HN 0.002 nan 8.250 nan 0.000 0.457 134 K N 1.151 121.530 120.400 -0.035 0.000 2.404 134 K HA 0.112 4.433 4.320 0.001 0.000 0.194 134 K C -0.201 176.338 176.600 -0.102 0.000 1.023 134 K CA 0.061 56.316 56.287 -0.053 0.000 1.094 134 K CB 0.520 33.003 32.500 -0.028 0.000 0.841 134 K HN 0.070 nan 8.250 nan 0.000 0.523 135 K N 1.775 122.114 120.400 -0.102 0.000 2.213 135 K HA 0.314 4.635 4.320 0.001 0.000 0.270 135 K C -0.740 175.750 176.600 -0.184 0.000 1.002 135 K CA -0.597 55.600 56.287 -0.149 0.000 0.868 135 K CB 0.639 33.089 32.500 -0.083 0.000 1.093 135 K HN 0.076 nan 8.250 nan 0.000 0.454 136 I N -0.175 120.209 120.570 -0.310 0.000 2.934 136 I HA 0.732 4.903 4.170 0.001 0.000 0.306 136 I C -1.240 174.739 176.117 -0.230 0.000 1.110 136 I CA -1.166 59.977 61.300 -0.263 0.000 1.019 136 I CB 2.437 40.259 38.000 -0.298 0.000 1.227 136 I HN 0.547 nan 8.210 nan 0.000 0.434 137 A N 3.923 126.674 122.820 -0.116 0.000 2.311 137 A HA 0.690 5.011 4.320 0.001 0.000 0.306 137 A C -0.811 176.772 177.584 -0.001 0.000 1.189 137 A CA -0.583 51.427 52.037 -0.045 0.000 0.791 137 A CB 1.271 20.252 19.000 -0.033 0.000 1.172 137 A HN 0.538 nan 8.150 nan 0.000 0.481 138 V N 3.897 123.846 119.914 0.058 0.000 2.353 138 V HA 0.261 4.382 4.120 0.001 0.000 0.264 138 V C -0.139 175.989 176.094 0.056 0.000 1.049 138 V CA -0.244 62.102 62.300 0.077 0.000 0.896 138 V CB 0.891 32.802 31.823 0.147 0.000 1.025 138 V HN 0.581 nan 8.190 nan 0.000 0.475 139 V N 6.861 126.796 119.914 0.035 0.000 2.347 139 V HA 0.535 4.655 4.120 0.001 0.000 0.280 139 V C 0.187 176.297 176.094 0.026 0.000 1.021 139 V CA -0.667 61.649 62.300 0.027 0.000 0.847 139 V CB 1.241 33.074 31.823 0.015 0.000 0.990 139 V HN 0.820 nan 8.190 nan 0.000 0.444 140 R N 3.610 124.128 120.500 0.031 0.000 2.740 140 R HA 0.618 4.958 4.340 0.001 0.000 0.282 140 R C -0.377 175.945 176.300 0.037 0.000 0.969 140 R CA -0.963 55.158 56.100 0.034 0.000 0.918 140 R CB 2.222 32.548 30.300 0.042 0.000 1.175 140 R HN 0.558 nan 8.270 nan 0.000 0.464 141 R N 1.667 122.193 120.500 0.043 0.000 2.539 141 R HA 0.185 4.525 4.340 0.001 0.000 0.275 141 R C -0.294 176.044 176.300 0.063 0.000 1.077 141 R CA 0.111 56.240 56.100 0.049 0.000 1.097 141 R CB 0.838 31.165 30.300 0.045 0.000 1.018 141 R HN 0.624 nan 8.270 nan 0.000 0.483 142 E N 2.069 122.298 120.200 0.049 0.000 2.383 142 E HA 0.339 4.690 4.350 0.001 0.000 0.275 142 E C -2.494 174.127 176.600 0.034 0.000 0.918 142 E CA -1.996 54.427 56.400 0.038 0.000 0.764 142 E CB 2.995 32.711 29.700 0.027 0.000 1.252 142 E HN 0.337 nan 8.360 nan 0.000 0.449 143 P HA -0.019 nan 4.420 nan 0.000 0.274 143 P C 0.806 178.123 177.300 0.029 0.000 1.237 143 P CA -0.084 63.030 63.100 0.025 0.000 0.793 143 P CB 0.946 32.663 31.700 0.028 0.000 0.977 144 V N -1.650 118.281 119.914 0.029 0.000 3.235 144 V HA 0.341 4.461 4.120 0.001 0.000 0.259 144 V C 1.144 177.266 176.094 0.047 0.000 1.133 144 V CA 1.447 63.780 62.300 0.054 0.000 1.128 144 V CB -1.074 30.813 31.823 0.105 0.000 0.757 144 V HN 0.881 nan 8.190 nan 0.000 0.469 145 G N 0.755 109.576 108.800 0.035 0.000 2.145 145 G HA2 -0.042 3.918 3.960 0.001 0.000 0.203 145 G HA3 -0.042 3.918 3.960 0.001 0.000 0.203 145 G C -0.813 174.095 174.900 0.013 0.000 1.096 145 G CA -0.161 44.953 45.100 0.024 0.000 1.282 145 G HN 0.794 nan 8.290 nan 0.000 0.474 146 L N 1.636 122.850 121.223 -0.016 0.000 2.282 146 L HA 0.818 5.159 4.340 0.001 0.000 0.288 146 L C -0.164 176.695 176.870 -0.018 0.000 1.033 146 L CA -0.812 53.998 54.840 -0.050 0.000 0.807 146 L CB 1.740 43.719 42.059 -0.133 0.000 1.209 146 L HN 0.584 nan 8.230 nan 0.000 0.423 147 V N 6.121 126.036 119.914 0.001 0.000 2.435 147 V HA 0.401 4.521 4.120 0.001 0.000 0.290 147 V C -0.395 175.741 176.094 0.069 0.000 1.030 147 V CA -0.639 61.700 62.300 0.065 0.000 0.881 147 V CB 1.550 33.386 31.823 0.022 0.000 0.983 147 V HN 0.702 nan 8.190 nan 0.000 0.445 148 L N 5.472 126.768 121.223 0.121 0.000 2.265 148 L HA 0.821 5.162 4.340 0.001 0.000 0.289 148 L C 0.239 177.232 176.870 0.204 0.000 1.033 148 L CA -0.046 54.877 54.840 0.138 0.000 0.814 148 L CB 0.807 42.937 42.059 0.119 0.000 1.203 148 L HN 0.728 nan 8.230 nan 0.000 0.423 149 A N 6.854 129.804 122.820 0.217 0.000 2.288 149 A HA 0.779 5.099 4.320 0.001 0.000 0.320 149 A C -0.677 177.123 177.584 0.360 0.000 1.217 149 A CA -0.432 51.762 52.037 0.261 0.000 0.840 149 A CB 0.316 19.428 19.000 0.186 0.000 1.179 149 A HN 0.706 nan 8.150 nan 0.000 0.504 150 I N 2.868 123.643 120.570 0.342 0.000 2.410 150 I HA 0.294 4.464 4.170 0.001 0.000 0.286 150 I C 0.464 176.741 176.117 0.266 0.000 1.009 150 I CA -0.334 61.174 61.300 0.347 0.000 1.111 150 I CB 2.112 40.369 38.000 0.429 0.000 1.262 150 I HN 0.702 nan 8.210 nan 0.000 0.443 151 S N 7.180 123.072 115.700 0.320 0.000 2.687 151 S HA 0.694 5.164 4.470 0.001 0.000 0.283 151 S C -2.592 172.088 174.600 0.132 0.000 1.170 151 S CA -1.283 57.051 58.200 0.224 0.000 1.008 151 S CB 1.674 65.086 63.200 0.353 0.000 1.026 151 S HN 0.366 nan 8.310 nan 0.000 0.541 152 P HA 0.309 nan 4.420 nan 0.000 0.284 152 P C 0.491 177.867 177.300 0.126 0.000 1.287 152 P CA -0.817 62.319 63.100 0.059 0.000 0.824 152 P CB 0.557 32.238 31.700 -0.030 0.000 1.180 153 F N 1.213 121.247 119.950 0.141 0.000 2.259 153 F HA -0.058 4.469 4.527 0.001 0.000 0.298 153 F C 1.524 177.418 175.800 0.157 0.000 1.088 153 F CA 1.260 59.346 58.000 0.142 0.000 1.358 153 F CB -1.729 37.354 39.000 0.138 0.000 1.040 153 F HN 0.124 nan 8.300 nan 0.000 0.505 154 N N -0.551 117.747 118.700 -0.670 0.000 2.459 154 N HA -0.153 4.587 4.740 0.001 0.000 0.181 154 N C -0.542 174.649 175.510 -0.532 0.000 1.046 154 N CA 0.952 53.758 53.050 -0.407 0.000 0.904 154 N CB -0.757 37.531 38.487 -0.332 0.000 0.964 154 N HN 0.524 nan 8.380 nan 0.000 0.444 155 Y N -0.359 119.884 120.300 -0.095 0.000 2.640 155 Y HA 0.328 4.878 4.550 0.001 0.000 0.295 155 Y C -1.923 173.980 175.900 0.006 0.000 1.023 155 Y CA -1.661 56.399 58.100 -0.066 0.000 1.163 155 Y CB 1.550 39.959 38.460 -0.086 0.000 1.145 155 Y HN -0.043 nan 8.280 nan 0.000 0.609 156 P HA -0.142 nan 4.420 nan 0.000 0.220 156 P C 1.151 178.592 177.300 0.235 0.000 1.148 156 P CA 1.366 64.584 63.100 0.198 0.000 0.803 156 P CB 0.867 32.673 31.700 0.176 0.000 0.782 157 V N 0.335 120.350 119.914 0.168 0.000 2.521 157 V HA -0.055 4.065 4.120 0.001 0.000 0.239 157 V C 2.713 178.859 176.094 0.087 0.000 1.053 157 V CA 1.461 63.844 62.300 0.140 0.000 1.073 157 V CB -1.390 30.496 31.823 0.106 0.000 0.746 157 V HN 0.152 nan 8.190 nan 0.000 0.476 158 N N 0.514 119.272 118.700 0.098 0.000 2.084 158 N HA -0.129 4.611 4.740 0.001 0.000 0.190 158 N C 1.495 177.007 175.510 0.004 0.000 1.030 158 N CA 1.182 54.259 53.050 0.045 0.000 0.849 158 N CB -0.052 38.474 38.487 0.064 0.000 1.012 158 N HN 0.370 nan 8.380 nan 0.000 0.423 159 L N 0.457 121.705 121.223 0.042 0.000 2.682 159 L HA 0.129 4.470 4.340 0.001 0.000 0.240 159 L C 1.392 178.283 176.870 0.035 0.000 1.178 159 L CA -0.294 54.554 54.840 0.014 0.000 0.970 159 L CB -0.024 42.047 42.059 0.021 0.000 1.179 159 L HN 0.301 nan 8.230 nan 0.000 0.435 160 A N -0.517 122.300 122.820 -0.005 0.000 1.993 160 A HA 0.250 4.570 4.320 0.001 0.000 0.202 160 A C 2.187 179.676 177.584 -0.159 0.000 1.461 160 A CA 0.710 52.657 52.037 -0.149 0.000 0.824 160 A CB -0.590 18.203 19.000 -0.344 0.000 1.024 160 A HN 0.326 nan 8.150 nan 0.000 0.507 161 G N 0.697 109.450 108.800 -0.078 0.000 2.448 161 G HA2 -0.156 3.804 3.960 0.001 0.000 0.219 161 G HA3 -0.156 3.804 3.960 0.001 0.000 0.219 161 G C 1.744 176.648 174.900 0.006 0.000 1.127 161 G CA 1.779 46.873 45.100 -0.009 0.000 0.766 161 G HN 0.886 nan 8.290 nan 0.000 0.552 162 S N -0.301 115.394 115.700 -0.008 0.000 2.555 162 S HA 0.108 4.579 4.470 0.001 0.000 0.230 162 S C 1.859 176.477 174.600 0.031 0.000 0.978 162 S CA 1.117 59.321 58.200 0.006 0.000 0.934 162 S CB 0.048 63.235 63.200 -0.021 0.000 0.766 162 S HN 0.489 nan 8.310 nan 0.000 0.533 163 K N 0.430 120.843 120.400 0.021 0.000 2.286 163 K HA 0.391 4.712 4.320 0.001 0.000 0.203 163 K C 1.848 178.460 176.600 0.019 0.000 1.078 163 K CA 0.478 56.786 56.287 0.035 0.000 0.957 163 K CB -0.146 32.388 32.500 0.056 0.000 1.018 163 K HN 0.268 nan 8.250 nan 0.000 0.484 164 I N 1.819 122.387 120.570 -0.003 0.000 2.142 164 I HA -0.268 3.902 4.170 0.001 0.000 0.240 164 I C 2.594 178.757 176.117 0.077 0.000 1.078 164 I CA 1.424 62.731 61.300 0.012 0.000 1.343 164 I CB -0.444 37.528 38.000 -0.046 0.000 1.046 164 I HN 0.129 nan 8.210 nan 0.000 0.405 165 A N 1.219 124.099 122.820 0.101 0.000 1.883 165 A HA -0.125 4.195 4.320 0.001 0.000 0.217 165 A C 0.091 177.733 177.584 0.096 0.000 1.186 165 A CA 1.857 53.966 52.037 0.119 0.000 0.624 165 A CB -1.990 17.067 19.000 0.095 0.000 0.822 165 A HN 0.274 nan 8.150 nan 0.000 0.444 166 P HA -0.079 nan 4.420 nan 0.000 0.218 166 P C 1.624 178.947 177.300 0.038 0.000 1.149 166 P CA 1.772 64.903 63.100 0.052 0.000 0.817 166 P CB -0.032 31.694 31.700 0.042 0.000 0.785 167 A N -0.808 122.031 122.820 0.032 0.000 1.874 167 A HA -0.088 4.232 4.320 0.001 0.000 0.214 167 A C 2.151 179.802 177.584 0.112 0.000 1.189 167 A CA 1.125 53.173 52.037 0.019 0.000 0.615 167 A CB -1.484 17.511 19.000 -0.009 0.000 0.830 167 A HN 0.083 nan 8.150 nan 0.000 0.443 168 L N -0.874 120.456 121.223 0.178 0.000 2.093 168 L HA -0.129 4.211 4.340 0.001 0.000 0.208 168 L C 2.466 179.554 176.870 0.363 0.000 1.085 168 L CA 1.027 56.083 54.840 0.360 0.000 0.755 168 L CB -0.439 41.835 42.059 0.358 0.000 0.904 168 L HN 0.436 nan 8.230 nan 0.000 0.435 169 I N 0.375 121.069 120.570 0.207 0.000 2.361 169 I HA -0.207 3.964 4.170 0.001 0.000 0.251 169 I C 2.394 178.582 176.117 0.120 0.000 1.133 169 I CA 1.365 62.746 61.300 0.135 0.000 1.413 169 I CB -0.273 37.789 38.000 0.104 0.000 1.073 169 I HN 0.104 nan 8.210 nan 0.000 0.424 170 A N -0.399 122.494 122.820 0.122 0.000 2.119 170 A HA 0.390 4.711 4.320 0.001 0.000 0.216 170 A C 1.940 179.526 177.584 0.003 0.000 1.152 170 A CA 0.839 52.949 52.037 0.121 0.000 0.708 170 A CB -0.750 18.301 19.000 0.085 0.000 0.805 170 A HN 0.832 nan 8.150 nan 0.000 0.460 171 G N -1.356 107.445 108.800 0.002 0.000 2.175 171 G HA2 -0.163 3.797 3.960 0.001 0.000 0.182 171 G HA3 -0.163 3.797 3.960 0.001 0.000 0.182 171 G C -0.135 174.896 174.900 0.219 0.000 1.003 171 G CA -0.060 45.013 45.100 -0.045 0.000 0.666 171 G HN 0.424 nan 8.290 nan 0.000 0.506 172 N N 0.165 118.999 118.700 0.224 0.000 2.463 172 N HA 0.573 5.313 4.740 0.001 0.000 0.270 172 N C 0.603 176.229 175.510 0.194 0.000 1.205 172 N CA 0.483 53.632 53.050 0.165 0.000 0.974 172 N CB 2.078 40.602 38.487 0.061 0.000 1.197 172 N HN 0.656 nan 8.380 nan 0.000 0.504 173 V N -1.434 118.511 119.914 0.051 0.000 2.975 173 V HA 0.611 4.732 4.120 0.001 0.000 0.318 173 V C -0.017 176.031 176.094 -0.075 0.000 1.077 173 V CA -0.784 61.465 62.300 -0.085 0.000 1.000 173 V CB 1.767 33.516 31.823 -0.124 0.000 1.066 173 V HN 0.389 nan 8.190 nan 0.000 0.452 174 I N 1.662 122.156 120.570 -0.126 0.000 2.569 174 I HA 0.767 4.937 4.170 0.001 0.000 0.296 174 I C -0.014 175.993 176.117 -0.183 0.000 1.028 174 I CA -0.585 60.650 61.300 -0.109 0.000 1.082 174 I CB 1.836 39.798 38.000 -0.063 0.000 1.264 174 I HN 1.007 nan 8.210 nan 0.000 0.429 175 A N 6.307 129.075 122.820 -0.087 0.000 2.363 175 A HA 0.561 4.882 4.320 0.001 0.000 0.296 175 A C -1.264 176.340 177.584 0.033 0.000 1.237 175 A CA -0.409 51.596 52.037 -0.054 0.000 0.773 175 A CB 0.666 19.757 19.000 0.151 0.000 1.153 175 A HN 0.436 nan 8.150 nan 0.000 0.473 176 F N 3.128 122.923 119.950 -0.259 0.000 2.404 176 F HA 0.694 5.221 4.527 0.001 0.000 0.354 176 F C -0.055 175.713 175.800 -0.054 0.000 1.122 176 F CA -1.337 56.580 58.000 -0.139 0.000 1.080 176 F CB 1.592 40.478 39.000 -0.190 0.000 1.131 176 F HN 0.392 nan 8.300 nan 0.000 0.471 177 K N 9.316 129.636 120.400 -0.133 0.000 2.464 177 K HA 0.495 4.816 4.320 0.001 0.000 0.252 177 K C -3.029 173.375 176.600 -0.327 0.000 1.000 177 K CA -2.477 53.648 56.287 -0.271 0.000 0.951 177 K CB 0.938 33.429 32.500 -0.014 0.000 1.183 177 K HN 0.298 nan 8.250 nan 0.000 0.445 178 P HA 0.334 nan 4.420 nan 0.000 0.279 178 P C -2.672 174.602 177.300 -0.043 0.000 1.276 178 P CA -1.788 61.153 63.100 -0.266 0.000 0.801 178 P CB 0.354 31.841 31.700 -0.356 0.000 1.127 179 P HA 0.057 nan 4.420 nan 0.000 0.274 179 P C 0.843 178.179 177.300 0.061 0.000 1.231 179 P CA 0.157 63.321 63.100 0.106 0.000 0.790 179 P CB 0.231 32.045 31.700 0.191 0.000 0.951 180 T N 0.276 114.861 114.554 0.052 0.000 2.720 180 T HA -0.189 4.161 4.350 0.001 0.000 0.268 180 T C 1.029 175.748 174.700 0.032 0.000 1.037 180 T CA 1.601 63.717 62.100 0.028 0.000 1.144 180 T CB -0.455 68.430 68.868 0.028 0.000 0.864 180 T HN 0.437 nan 8.240 nan 0.000 0.444 181 Q N 0.832 120.665 119.800 0.055 0.000 2.472 181 Q HA 0.444 4.784 4.340 0.001 0.000 0.227 181 Q C 0.569 176.631 176.000 0.103 0.000 1.156 181 Q CA 0.267 56.104 55.803 0.057 0.000 0.924 181 Q CB -0.245 28.509 28.738 0.027 0.000 1.354 181 Q HN 0.433 nan 8.270 nan 0.000 0.525 182 G N 1.364 110.204 108.800 0.066 0.000 2.370 182 G HA2 -0.159 3.801 3.960 0.001 0.000 0.174 182 G HA3 -0.159 3.801 3.960 0.001 0.000 0.174 182 G C 0.911 175.837 174.900 0.043 0.000 1.002 182 G CA 0.137 45.287 45.100 0.083 0.000 0.730 182 G HN 0.452 nan 8.290 nan 0.000 0.497 183 S N 0.018 115.715 115.700 -0.005 0.000 2.428 183 S HA 0.124 4.594 4.470 0.001 0.000 0.230 183 S C 2.323 176.874 174.600 -0.082 0.000 1.014 183 S CA 1.104 59.277 58.200 -0.045 0.000 0.957 183 S CB -0.139 63.029 63.200 -0.054 0.000 0.784 183 S HN 0.493 nan 8.310 nan 0.000 0.499 184 I N 1.046 121.518 120.570 -0.164 0.000 2.252 184 I HA -0.143 4.028 4.170 0.001 0.000 0.245 184 I C 2.263 178.263 176.117 -0.196 0.000 1.102 184 I CA 0.889 61.963 61.300 -0.376 0.000 1.385 184 I CB -0.326 37.356 38.000 -0.531 0.000 1.064 184 I HN 0.206 nan 8.210 nan 0.000 0.414 185 S N 0.705 116.369 115.700 -0.059 0.000 2.402 185 S HA -0.079 4.391 4.470 0.001 0.000 0.229 185 S C 2.095 176.777 174.600 0.136 0.000 1.021 185 S CA 1.223 59.445 58.200 0.037 0.000 0.974 185 S CB -0.517 62.717 63.200 0.058 0.000 0.800 185 S HN 0.631 nan 8.310 nan 0.000 0.484 186 G N 1.475 110.373 108.800 0.164 0.000 2.422 186 G HA2 -0.080 3.880 3.960 0.001 0.000 0.218 186 G HA3 -0.080 3.880 3.960 0.001 0.000 0.218 186 G C 1.254 176.371 174.900 0.361 0.000 1.140 186 G CA 0.384 45.685 45.100 0.337 0.000 0.775 186 G HN 0.442 nan 8.290 nan 0.000 0.545 187 L N -0.102 121.250 121.223 0.215 0.000 2.313 187 L HA 0.174 4.514 4.340 0.001 0.000 0.214 187 L C 2.673 179.741 176.870 0.331 0.000 1.119 187 L CA 0.099 55.122 54.840 0.306 0.000 0.809 187 L CB -0.173 42.035 42.059 0.249 0.000 0.933 187 L HN 0.179 nan 8.230 nan 0.000 0.449 188 L N -0.675 120.681 121.223 0.221 0.000 2.156 188 L HA -0.179 4.161 4.340 0.001 0.000 0.208 188 L C 2.467 179.467 176.870 0.216 0.000 1.095 188 L CA 0.545 55.500 54.840 0.192 0.000 0.770 188 L CB -0.266 41.866 42.059 0.121 0.000 0.914 188 L HN 0.273 nan 8.230 nan 0.000 0.439 189 L N 0.373 121.756 121.223 0.267 0.000 2.093 189 L HA -0.069 4.272 4.340 0.001 0.000 0.208 189 L C 2.586 179.690 176.870 0.391 0.000 1.085 189 L CA 1.879 56.889 54.840 0.283 0.000 0.755 189 L CB -0.666 41.592 42.059 0.330 0.000 0.904 189 L HN 0.105 nan 8.230 nan 0.000 0.435 190 A N -0.688 122.435 122.820 0.506 0.000 1.972 190 A HA -0.208 4.112 4.320 0.001 0.000 0.219 190 A C 2.117 179.931 177.584 0.385 0.000 1.169 190 A CA 1.700 54.080 52.037 0.571 0.000 0.635 190 A CB -0.590 18.812 19.000 0.671 0.000 0.810 190 A HN 0.644 nan 8.150 nan 0.000 0.446 191 E N -0.171 120.278 120.200 0.416 0.000 2.110 191 E HA -0.123 4.227 4.350 0.001 0.000 0.193 191 E C 2.283 178.958 176.600 0.124 0.000 0.988 191 E CA 0.898 57.499 56.400 0.334 0.000 0.804 191 E CB -0.284 29.531 29.700 0.191 0.000 0.745 191 E HN 0.646 nan 8.360 nan 0.000 0.458 192 A N 0.758 123.603 122.820 0.042 0.000 1.933 192 A HA -0.150 4.170 4.320 0.001 0.000 0.218 192 A C 1.851 179.298 177.584 -0.228 0.000 1.175 192 A CA 1.053 53.019 52.037 -0.118 0.000 0.628 192 A CB -0.665 18.204 19.000 -0.218 0.000 0.814 192 A HN 0.158 nan 8.150 nan 0.000 0.444 193 F N 0.101 119.900 119.950 -0.251 0.000 2.186 193 F HA -0.043 4.484 4.527 0.001 0.000 0.299 193 F C 2.740 178.370 175.800 -0.283 0.000 1.090 193 F CA 0.991 58.758 58.000 -0.387 0.000 1.307 193 F CB -0.338 38.123 39.000 -0.899 0.000 1.019 193 F HN 0.261 nan 8.300 nan 0.000 0.489 194 A N -0.440 122.277 122.820 -0.172 0.000 1.898 194 A HA -0.207 4.113 4.320 0.001 0.000 0.216 194 A C 2.150 179.730 177.584 -0.008 0.000 1.181 194 A CA 1.712 53.579 52.037 -0.282 0.000 0.620 194 A CB -0.781 17.926 19.000 -0.489 0.000 0.819 194 A HN 0.409 nan 8.150 nan 0.000 0.442 195 E N -0.198 120.015 120.200 0.022 0.000 2.204 195 E HA -0.053 4.297 4.350 0.001 0.000 0.194 195 E C 1.954 178.584 176.600 0.050 0.000 0.989 195 E CA 0.733 57.163 56.400 0.050 0.000 0.824 195 E CB -0.181 29.540 29.700 0.035 0.000 0.756 195 E HN 0.544 nan 8.360 nan 0.000 0.477 196 A N 0.306 123.141 122.820 0.024 0.000 2.121 196 A HA 0.062 4.382 4.320 0.001 0.000 0.218 196 A C 1.763 179.464 177.584 0.194 0.000 1.154 196 A CA 1.168 53.254 52.037 0.081 0.000 0.679 196 A CB -0.597 18.422 19.000 0.032 0.000 0.795 196 A HN 0.461 nan 8.150 nan 0.000 0.458 197 G N -1.702 107.183 108.800 0.143 0.000 2.171 197 G HA2 -0.160 3.801 3.960 0.001 0.000 0.238 197 G HA3 -0.160 3.801 3.960 0.001 0.000 0.238 197 G C -0.146 174.820 174.900 0.109 0.000 1.039 197 G CA 0.128 45.336 45.100 0.179 0.000 0.759 197 G HN 0.365 nan 8.290 nan 0.000 0.501 198 L N 0.734 121.878 121.223 -0.132 0.000 2.461 198 L HA 0.401 4.741 4.340 0.001 0.000 0.272 198 L C -1.119 175.609 176.870 -0.237 0.000 1.197 198 L CA -1.026 53.493 54.840 -0.535 0.000 0.836 198 L CB -0.077 41.688 42.059 -0.490 0.000 1.105 198 L HN 0.001 nan 8.230 nan 0.000 0.477 199 P HA 0.041 nan 4.420 nan 0.000 0.267 199 P C -0.915 176.312 177.300 -0.122 0.000 1.201 199 P CA -0.227 62.822 63.100 -0.085 0.000 0.775 199 P CB 0.400 32.090 31.700 -0.016 0.000 0.854 200 A N 2.437 125.209 122.820 -0.080 0.000 2.524 200 A HA 0.425 4.745 4.320 0.001 0.000 0.250 200 A C 1.544 179.022 177.584 -0.176 0.000 1.078 200 A CA 0.774 52.732 52.037 -0.131 0.000 0.761 200 A CB -1.295 17.643 19.000 -0.104 0.000 1.012 200 A HN 0.880 nan 8.150 nan 0.000 0.500 201 G N 0.676 109.333 108.800 -0.238 0.000 2.234 201 G HA2 -0.238 3.722 3.960 0.001 0.000 0.235 201 G HA3 -0.238 3.722 3.960 0.001 0.000 0.235 201 G C 1.188 175.932 174.900 -0.260 0.000 0.997 201 G CA 0.781 45.731 45.100 -0.250 0.000 0.623 201 G HN 2.158 nan 8.290 nan 0.000 0.514 202 V N -2.052 117.673 119.914 -0.316 0.000 2.548 202 V HA 0.576 4.697 4.120 0.001 0.000 0.249 202 V C 1.006 176.902 176.094 -0.330 0.000 1.055 202 V CA 1.813 63.827 62.300 -0.476 0.000 1.065 202 V CB -0.119 31.093 31.823 -1.018 0.000 0.681 202 V HN 1.026 nan 8.190 nan 0.000 0.462 203 F N 2.122 121.859 119.950 -0.355 0.000 2.539 203 F HA 0.704 5.231 4.527 0.001 0.000 0.318 203 F C -0.713 174.992 175.800 -0.159 0.000 1.135 203 F CA -0.991 56.839 58.000 -0.283 0.000 0.915 203 F CB 1.363 40.152 39.000 -0.352 0.000 1.176 203 F HN 0.126 nan 8.300 nan 0.000 0.440 204 N N 2.594 120.780 118.700 -0.855 0.000 2.416 204 N HA 0.442 5.182 4.740 0.001 0.000 0.276 204 N C -1.410 173.710 175.510 -0.650 0.000 1.261 204 N CA -0.672 52.021 53.050 -0.595 0.000 0.790 204 N CB 2.386 40.651 38.487 -0.370 0.000 1.554 204 N HN 0.595 nan 8.380 nan 0.000 0.481 205 T N -1.929 112.416 114.554 -0.349 0.000 2.932 205 T HA 0.793 5.143 4.350 0.001 0.000 0.289 205 T C -0.277 174.316 174.700 -0.178 0.000 1.039 205 T CA -0.626 61.334 62.100 -0.234 0.000 1.024 205 T CB 1.187 70.010 68.868 -0.075 0.000 1.090 205 T HN 0.362 nan 8.240 nan 0.000 0.496 206 I N 1.888 122.343 120.570 -0.192 0.000 2.569 206 I HA 0.537 4.708 4.170 0.001 0.000 0.290 206 I C -0.404 175.631 176.117 -0.136 0.000 1.088 206 I CA -0.817 60.396 61.300 -0.145 0.000 1.047 206 I CB 2.639 40.559 38.000 -0.133 0.000 1.237 206 I HN 1.053 nan 8.210 nan 0.000 0.421 207 T N 1.393 115.897 114.554 -0.082 0.000 2.916 207 T HA 0.942 5.293 4.350 0.001 0.000 0.305 207 T C -0.409 174.271 174.700 -0.034 0.000 1.119 207 T CA -0.709 61.355 62.100 -0.060 0.000 1.008 207 T CB 2.466 71.312 68.868 -0.038 0.000 1.129 207 T HN 1.079 nan 8.240 nan 0.000 0.480 208 G N 1.223 110.010 108.800 -0.021 0.000 2.317 208 G HA2 0.458 4.418 3.960 0.001 0.000 0.293 208 G HA3 0.458 4.418 3.960 0.001 0.000 0.293 208 G C -1.816 173.085 174.900 0.001 0.000 1.287 208 G CA -1.204 43.890 45.100 -0.011 0.000 0.850 208 G HN 0.819 nan 8.290 nan 0.000 0.515 209 R N -0.065 120.436 120.500 0.002 0.000 2.349 209 R HA 0.474 4.815 4.340 0.001 0.000 0.299 209 R C 1.603 177.912 176.300 0.016 0.000 1.027 209 R CA 0.086 56.192 56.100 0.010 0.000 0.958 209 R CB 1.576 31.880 30.300 0.007 0.000 1.047 209 R HN 0.712 nan 8.270 nan 0.000 0.468 210 G N 0.839 109.654 108.800 0.025 0.000 2.469 210 G HA2 -0.320 3.640 3.960 0.001 0.000 0.220 210 G HA3 -0.320 3.640 3.960 0.001 0.000 0.220 210 G C 1.326 176.242 174.900 0.027 0.000 1.136 210 G CA 1.198 46.317 45.100 0.032 0.000 0.759 210 G HN 0.655 nan 8.290 nan 0.000 0.562 211 S N -0.508 115.202 115.700 0.018 0.000 2.515 211 S HA 0.079 4.550 4.470 0.001 0.000 0.231 211 S C 1.816 176.422 174.600 0.009 0.000 0.987 211 S CA 1.396 59.605 58.200 0.014 0.000 0.936 211 S CB 0.229 63.434 63.200 0.008 0.000 0.766 211 S HN 0.619 nan 8.310 nan 0.000 0.528 212 E N 1.175 121.378 120.200 0.004 0.000 2.206 212 E HA 0.181 4.532 4.350 0.001 0.000 0.195 212 E C 1.625 178.218 176.600 -0.012 0.000 0.935 212 E CA 0.776 57.166 56.400 -0.016 0.000 0.875 212 E CB 0.168 29.849 29.700 -0.031 0.000 0.841 212 E HN 0.793 nan 8.360 nan 0.000 0.477 213 I N -3.714 116.869 120.570 0.022 0.000 4.338 213 I HA 0.508 4.678 4.170 0.001 0.000 0.329 213 I C 1.667 177.858 176.117 0.122 0.000 1.378 213 I CA -0.044 61.302 61.300 0.077 0.000 1.170 213 I CB 0.696 38.721 38.000 0.041 0.000 1.206 213 I HN 0.031 nan 8.210 nan 0.000 0.432 214 G N 2.149 110.998 108.800 0.083 0.000 2.545 214 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 214 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 214 G C 1.053 175.998 174.900 0.076 0.000 1.218 214 G CA 1.751 46.893 45.100 0.070 0.000 0.787 214 G HN 0.373 nan 8.290 nan 0.000 0.571 215 D N -0.992 119.457 120.400 0.080 0.000 2.183 215 D HA -0.043 4.598 4.640 0.001 0.000 0.203 215 D C 1.959 178.320 176.300 0.101 0.000 0.969 215 D CA 0.420 54.458 54.000 0.064 0.000 0.842 215 D CB -0.361 40.470 40.800 0.052 0.000 0.957 215 D HN 0.361 nan 8.370 nan 0.000 0.484 216 Y N 2.057 122.386 120.300 0.048 0.000 2.114 216 Y HA -0.220 4.331 4.550 0.001 0.000 0.282 216 Y C 2.222 178.219 175.900 0.162 0.000 1.165 216 Y CA 1.547 59.700 58.100 0.088 0.000 1.148 216 Y CB -0.326 38.176 38.460 0.070 0.000 0.972 216 Y HN 0.025 nan 8.280 nan 0.000 0.504 217 I N -3.028 117.679 120.570 0.229 0.000 2.493 217 I HA -0.140 4.030 4.170 0.001 0.000 0.254 217 I C 1.684 177.908 176.117 0.179 0.000 1.160 217 I CA 1.230 62.674 61.300 0.239 0.000 1.445 217 I CB -0.781 37.338 38.000 0.198 0.000 1.086 217 I HN 0.024 nan 8.210 nan 0.000 0.433 218 V N 1.496 121.458 119.914 0.080 0.000 2.500 218 V HA -0.076 4.044 4.120 0.001 0.000 0.243 218 V C 2.366 178.449 176.094 -0.018 0.000 1.039 218 V CA 1.522 63.834 62.300 0.019 0.000 1.053 218 V CB -0.574 31.237 31.823 -0.020 0.000 0.695 218 V HN 0.384 nan 8.190 nan 0.000 0.463 219 E N -1.104 119.072 120.200 -0.039 0.000 2.347 219 E HA -0.103 4.248 4.350 0.001 0.000 0.196 219 E C 0.888 177.423 176.600 -0.109 0.000 1.008 219 E CA -0.027 56.325 56.400 -0.080 0.000 0.852 219 E CB -0.066 29.579 29.700 -0.091 0.000 0.783 219 E HN 0.544 nan 8.360 nan 0.000 0.505 220 H N 1.742 120.687 119.070 -0.209 0.000 3.125 220 H HA -0.049 4.507 4.556 0.001 0.000 0.310 220 H C 0.889 176.115 175.328 -0.170 0.000 0.980 220 H CA 0.913 56.836 56.048 -0.208 0.000 1.422 220 H CB 0.703 30.416 29.762 -0.082 0.000 1.432 220 H HN 0.214 nan 8.280 nan 0.000 0.577 221 Q N 3.435 123.175 119.800 -0.100 0.000 2.291 221 Q HA -0.108 4.232 4.340 0.001 0.000 0.206 221 Q C 2.104 178.116 176.000 0.019 0.000 0.976 221 Q CA 1.182 56.958 55.803 -0.045 0.000 0.875 221 Q CB 0.189 28.874 28.738 -0.088 0.000 0.927 221 Q HN 0.733 nan 8.270 nan 0.000 0.450 222 A N 0.532 123.449 122.820 0.161 0.000 2.015 222 A HA -0.020 4.301 4.320 0.001 0.000 0.219 222 A C 1.064 178.508 177.584 -0.234 0.000 1.163 222 A CA 0.397 52.401 52.037 -0.054 0.000 0.646 222 A CB -0.026 18.889 19.000 -0.142 0.000 0.806 222 A HN 0.138 nan 8.150 nan 0.000 0.448 223 V N 1.448 121.189 119.914 -0.289 0.000 2.508 223 V HA 0.046 4.166 4.120 0.001 0.000 0.281 223 V C 0.572 176.609 176.094 -0.096 0.000 1.041 223 V CA 0.371 62.517 62.300 -0.256 0.000 1.016 223 V CB 0.567 32.241 31.823 -0.248 0.000 0.984 223 V HN 0.558 nan 8.190 nan 0.000 0.478 224 N N 2.975 121.654 118.700 -0.035 0.000 2.322 224 N HA 0.269 5.009 4.740 0.001 0.000 0.181 224 N C -0.483 175.110 175.510 0.139 0.000 1.088 224 N CA 0.180 53.253 53.050 0.038 0.000 0.885 224 N CB 0.536 39.054 38.487 0.051 0.000 1.013 224 N HN 0.600 nan 8.380 nan 0.000 0.472 225 F N 0.369 120.299 119.950 -0.033 0.000 2.650 225 F HA 0.465 4.992 4.527 0.000 0.000 0.310 225 F C -2.036 173.769 175.800 0.009 0.000 1.112 225 F CA -1.125 56.875 58.000 -0.001 0.000 0.986 225 F CB 1.224 40.235 39.000 0.017 0.000 1.285 225 F HN -0.293 nan 8.300 nan 0.000 0.440 226 I N 5.064 125.613 120.570 -0.036 0.000 2.411 226 I HA 0.344 4.515 4.170 0.001 0.000 0.284 226 I C -0.756 175.473 176.117 0.186 0.000 1.012 226 I CA -0.416 60.942 61.300 0.096 0.000 1.119 226 I CB 1.438 39.428 38.000 -0.015 0.000 1.261 226 I HN 0.429 nan 8.210 nan 0.000 0.448 227 N N 7.053 125.984 118.700 0.385 0.000 2.469 227 N HA 0.433 5.174 4.740 0.001 0.000 0.253 227 N C -1.627 174.105 175.510 0.370 0.000 0.970 227 N CA -0.291 53.006 53.050 0.410 0.000 0.940 227 N CB 1.173 39.898 38.487 0.396 0.000 1.128 227 N HN 0.467 nan 8.380 nan 0.000 0.503 228 F N 1.700 121.742 119.950 0.154 0.000 2.588 228 F HA 0.562 5.089 4.527 0.001 0.000 0.310 228 F C -1.026 174.853 175.800 0.131 0.000 1.082 228 F CA -0.388 57.693 58.000 0.134 0.000 0.929 228 F CB 1.957 41.017 39.000 0.100 0.000 1.254 228 F HN 0.143 nan 8.300 nan 0.000 0.455 229 T N 3.831 117.889 114.554 -0.826 0.000 2.881 229 T HA 0.768 5.118 4.350 0.001 0.000 0.291 229 T C -0.267 173.722 174.700 -1.185 0.000 0.990 229 T CA -0.254 61.423 62.100 -0.706 0.000 0.976 229 T CB 1.167 69.903 68.868 -0.220 0.000 0.970 229 T HN 1.147 nan 8.240 nan 0.000 0.438 230 G N 1.862 110.128 108.800 -0.891 0.000 2.435 230 G HA2 0.500 4.460 3.960 0.001 0.000 0.228 230 G HA3 0.500 4.460 3.960 0.001 0.000 0.228 230 G C -0.725 174.199 174.900 0.039 0.000 1.198 230 G CA -0.337 44.533 45.100 -0.383 0.000 0.948 230 G HN 0.891 nan 8.290 nan 0.000 0.487 231 S N -0.325 115.505 115.700 0.217 0.000 2.592 231 S HA 0.449 4.919 4.470 0.001 0.000 0.271 231 S C 1.297 176.027 174.600 0.216 0.000 1.326 231 S CA 0.855 59.143 58.200 0.146 0.000 1.024 231 S CB 1.390 64.638 63.200 0.080 0.000 0.921 231 S HN 0.730 nan 8.310 nan 0.000 0.527 232 T N 2.603 117.253 114.554 0.159 0.000 2.720 232 T HA -0.040 4.310 4.350 0.001 0.000 0.268 232 T C 2.090 176.844 174.700 0.090 0.000 1.037 232 T CA 1.706 63.899 62.100 0.154 0.000 1.144 232 T CB -1.070 67.905 68.868 0.179 0.000 0.864 232 T HN 0.863 nan 8.240 nan 0.000 0.444 233 G N 1.491 110.329 108.800 0.063 0.000 2.459 233 G HA2 -0.160 3.801 3.960 0.001 0.000 0.217 233 G HA3 -0.160 3.801 3.960 0.001 0.000 0.217 233 G C 1.527 176.426 174.900 -0.000 0.000 1.183 233 G CA 0.640 45.753 45.100 0.021 0.000 0.776 233 G HN 0.504 nan 8.290 nan 0.000 0.552 234 I N 1.287 121.865 120.570 0.014 0.000 2.286 234 I HA -0.079 4.091 4.170 0.001 0.000 0.248 234 I C 3.077 179.071 176.117 -0.204 0.000 1.115 234 I CA 0.897 62.153 61.300 -0.074 0.000 1.392 234 I CB -0.521 37.469 38.000 -0.017 0.000 1.065 234 I HN 0.260 nan 8.210 nan 0.000 0.418 235 G N 0.534 109.285 108.800 -0.082 0.000 2.418 235 G HA2 -0.212 3.748 3.960 0.001 0.000 0.217 235 G HA3 -0.212 3.748 3.960 0.001 0.000 0.217 235 G C 1.536 176.388 174.900 -0.080 0.000 1.158 235 G CA 0.463 45.514 45.100 -0.083 0.000 0.771 235 G HN 0.352 nan 8.290 nan 0.000 0.545 236 E N 0.125 120.302 120.200 -0.038 0.000 2.077 236 E HA -0.157 4.194 4.350 0.001 0.000 0.193 236 E C 2.494 179.053 176.600 -0.067 0.000 0.989 236 E CA 0.807 57.182 56.400 -0.042 0.000 0.800 236 E CB -0.200 29.483 29.700 -0.028 0.000 0.746 236 E HN 0.443 nan 8.360 nan 0.000 0.452 237 R N 0.884 121.335 120.500 -0.083 0.000 2.081 237 R HA -0.103 4.237 4.340 0.001 0.000 0.235 237 R C 2.422 178.654 176.300 -0.114 0.000 1.131 237 R CA 1.005 57.052 56.100 -0.088 0.000 0.960 237 R CB -0.187 30.062 30.300 -0.086 0.000 0.856 237 R HN 0.122 nan 8.270 nan 0.000 0.436 238 I N 0.143 120.609 120.570 -0.173 0.000 2.315 238 I HA -0.158 4.013 4.170 0.001 0.000 0.248 238 I C 2.402 178.439 176.117 -0.134 0.000 1.117 238 I CA 1.344 62.530 61.300 -0.190 0.000 1.404 238 I CB -0.534 37.270 38.000 -0.328 0.000 1.071 238 I HN 0.427 nan 8.210 nan 0.000 0.419 239 G N 0.642 109.374 108.800 -0.114 0.000 2.422 239 G HA2 -0.284 3.677 3.960 0.001 0.000 0.218 239 G HA3 -0.284 3.677 3.960 0.001 0.000 0.218 239 G C 1.731 176.584 174.900 -0.078 0.000 1.146 239 G CA 0.699 45.746 45.100 -0.089 0.000 0.769 239 G HN 0.300 nan 8.290 nan 0.000 0.547 240 K N -0.310 120.047 120.400 -0.071 0.000 2.062 240 K HA 0.104 4.424 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 0.732 56.983 56.287 -0.060 0.000 0.941 240 K CB -0.195 32.274 32.500 -0.052 0.000 0.719 240 K HN 0.276 nan 8.250 nan 0.000 0.440 241 M N 0.180 119.739 119.600 -0.069 0.000 2.374 241 M HA -0.062 4.418 4.480 0.001 0.000 0.264 241 M C 2.115 178.372 176.300 -0.071 0.000 1.067 241 M CA 1.036 56.297 55.300 -0.066 0.000 1.103 241 M CB -0.050 32.510 32.600 -0.067 0.000 1.402 241 M HN 0.222 nan 8.290 nan 0.000 0.444 242 A N 0.395 123.165 122.820 -0.082 0.000 2.015 242 A HA 0.230 4.551 4.320 0.001 0.000 0.219 242 A C 1.777 179.314 177.584 -0.077 0.000 1.163 242 A CA 1.474 53.457 52.037 -0.090 0.000 0.646 242 A CB -0.839 18.092 19.000 -0.116 0.000 0.806 242 A HN 0.591 nan 8.150 nan 0.000 0.448 243 G N -0.049 108.711 108.800 -0.067 0.000 2.609 243 G HA2 -0.406 3.554 3.960 0.001 0.000 0.288 243 G HA3 -0.406 3.554 3.960 0.001 0.000 0.288 243 G C 0.887 175.754 174.900 -0.054 0.000 1.211 243 G CA 1.048 46.115 45.100 -0.055 0.000 0.963 243 G HN 1.253 nan 8.290 nan 0.000 0.541 244 M N 0.034 119.604 119.600 -0.050 0.000 2.405 244 M HA 0.548 5.029 4.480 0.001 0.000 0.292 244 M C 0.684 176.954 176.300 -0.051 0.000 1.111 244 M CA -0.246 55.026 55.300 -0.045 0.000 0.979 244 M CB 0.541 33.122 32.600 -0.032 0.000 1.426 244 M HN 0.278 nan 8.290 nan 0.000 0.509 245 R N 2.952 123.412 120.500 -0.068 0.000 2.539 245 R HA 0.436 4.776 4.340 0.001 0.000 0.275 245 R C -2.246 173.970 176.300 -0.141 0.000 1.077 245 R CA -1.448 54.604 56.100 -0.080 0.000 1.097 245 R CB 0.157 30.407 30.300 -0.082 0.000 1.018 245 R HN 0.140 nan 8.270 nan 0.000 0.483 246 P HA 0.095 nan 4.420 nan 0.000 0.271 246 P C -0.570 176.248 177.300 -0.804 0.000 1.216 246 P CA 0.184 63.095 63.100 -0.315 0.000 0.776 246 P CB 0.623 32.272 31.700 -0.084 0.000 0.881 247 I N -1.073 119.065 120.570 -0.721 0.000 3.174 247 I HA 0.778 4.948 4.170 0.001 0.000 0.313 247 I C -1.128 174.763 176.117 -0.376 0.000 1.155 247 I CA -1.822 59.049 61.300 -0.715 0.000 0.977 247 I CB 2.450 40.271 38.000 -0.298 0.000 1.248 247 I HN 0.202 nan 8.210 nan 0.000 0.453 248 M N 4.036 123.585 119.600 -0.086 0.000 2.224 248 M HA 0.651 5.132 4.480 0.001 0.000 0.281 248 M C -2.366 174.045 176.300 0.186 0.000 1.025 248 M CA -0.106 55.295 55.300 0.170 0.000 0.954 248 M CB 1.814 34.660 32.600 0.410 0.000 1.639 248 M HN 0.633 nan 8.290 nan 0.000 0.461 249 L N 3.297 124.615 121.223 0.159 0.000 2.408 249 L HA 0.652 4.992 4.340 0.001 0.000 0.268 249 L C -0.801 176.162 176.870 0.154 0.000 0.986 249 L CA -0.648 54.324 54.840 0.219 0.000 0.820 249 L CB 2.276 44.455 42.059 0.200 0.000 1.303 249 L HN 0.662 nan 8.230 nan 0.000 0.411 250 E N 4.151 124.442 120.200 0.152 0.000 2.186 250 E HA 0.542 4.892 4.350 0.001 0.000 0.255 250 E C -1.333 175.325 176.600 0.097 0.000 0.881 250 E CA -0.341 56.117 56.400 0.097 0.000 0.752 250 E CB 1.309 31.096 29.700 0.144 0.000 1.176 250 E HN 0.547 nan 8.360 nan 0.000 0.421 251 L N 1.936 123.229 121.223 0.117 0.000 2.849 251 L HA 0.632 4.972 4.340 0.001 0.000 0.230 251 L C 1.294 178.233 176.870 0.116 0.000 1.589 251 L CA -1.020 53.907 54.840 0.144 0.000 1.664 251 L CB -0.156 42.018 42.059 0.192 0.000 2.392 251 L HN 0.503 nan 8.230 nan 0.000 0.586 252 G N -1.332 107.555 108.800 0.145 0.000 2.716 252 G HA2 0.441 4.402 3.960 0.001 0.000 0.251 252 G HA3 0.441 4.402 3.960 0.001 0.000 0.251 252 G C -0.390 174.426 174.900 -0.140 0.000 1.224 252 G CA 0.383 45.480 45.100 -0.006 0.000 0.891 252 G HN 0.803 nan 8.290 nan 0.000 0.561 253 G N -1.530 106.995 108.800 -0.459 0.000 2.698 253 G HA2 0.507 4.468 3.960 0.001 0.000 0.293 253 G HA3 0.507 4.468 3.960 0.001 0.000 0.293 253 G C -1.011 173.631 174.900 -0.431 0.000 1.437 253 G CA -0.591 44.307 45.100 -0.336 0.000 0.852 253 G HN 0.626 nan 8.290 nan 0.000 0.499 254 K N 1.036 121.331 120.400 -0.176 0.000 3.394 254 K HA 0.279 4.600 4.320 0.001 0.000 0.175 254 K C -0.634 175.985 176.600 0.032 0.000 1.047 254 K CA -0.510 55.751 56.287 -0.044 0.000 0.814 254 K CB -0.082 32.488 32.500 0.116 0.000 0.803 254 K HN 0.421 nan 8.250 nan 0.000 0.522 255 D N 1.160 121.570 120.400 0.017 0.000 2.583 255 D HA -0.044 4.596 4.640 0.001 0.000 0.232 255 D C -0.071 176.246 176.300 0.027 0.000 1.128 255 D CA 0.780 54.801 54.000 0.035 0.000 0.859 255 D CB 0.799 41.620 40.800 0.036 0.000 1.169 255 D HN 0.451 nan 8.370 nan 0.000 0.481 256 S N 0.204 115.926 115.700 0.037 0.000 2.549 256 S HA 0.760 5.230 4.470 0.001 0.000 0.297 256 S C -0.462 174.172 174.600 0.056 0.000 1.115 256 S CA -1.109 57.109 58.200 0.031 0.000 1.059 256 S CB 2.110 65.325 63.200 0.025 0.000 1.046 256 S HN 0.450 nan 8.310 nan 0.000 0.506 257 A N 3.048 125.916 122.820 0.078 0.000 2.277 257 A HA 0.617 4.938 4.320 0.001 0.000 0.318 257 A C -0.226 177.452 177.584 0.157 0.000 1.339 257 A CA -0.796 51.345 52.037 0.174 0.000 0.875 257 A CB -0.192 18.949 19.000 0.235 0.000 1.158 257 A HN 0.877 nan 8.150 nan 0.000 0.514 258 I N 3.160 123.812 120.570 0.137 0.000 2.337 258 I HA 0.200 4.371 4.170 0.001 0.000 0.291 258 I C -0.535 175.687 176.117 0.176 0.000 1.046 258 I CA -0.258 61.104 61.300 0.104 0.000 1.324 258 I CB 1.331 39.356 38.000 0.042 0.000 1.409 258 I HN 0.278 nan 8.210 nan 0.000 0.494 259 V N 7.886 127.883 119.914 0.139 0.000 2.334 259 V HA 0.362 4.482 4.120 0.001 0.000 0.281 259 V C 0.356 176.504 176.094 0.090 0.000 1.016 259 V CA -0.547 61.839 62.300 0.144 0.000 0.832 259 V CB 1.160 33.024 31.823 0.068 0.000 0.999 259 V HN 0.519 nan 8.190 nan 0.000 0.439 260 L N 2.974 124.256 121.223 0.098 0.000 2.454 260 L HA 0.418 4.758 4.340 0.001 0.000 0.256 260 L C 1.586 178.494 176.870 0.063 0.000 1.136 260 L CA -0.438 54.443 54.840 0.069 0.000 0.804 260 L CB 0.812 42.910 42.059 0.065 0.000 1.181 260 L HN 0.602 nan 8.230 nan 0.000 0.469 261 E N 0.521 120.751 120.200 0.050 0.000 2.265 261 E HA -0.206 4.145 4.350 0.001 0.000 0.196 261 E C 0.528 177.156 176.600 0.048 0.000 0.996 261 E CA 1.233 57.658 56.400 0.042 0.000 0.832 261 E CB 0.005 29.726 29.700 0.035 0.000 0.756 261 E HN 0.644 nan 8.360 nan 0.000 0.491 262 D N 0.092 120.528 120.400 0.060 0.000 2.342 262 D HA 0.095 4.736 4.640 0.001 0.000 0.221 262 D C 0.275 176.626 176.300 0.085 0.000 1.101 262 D CA -0.156 53.884 54.000 0.066 0.000 0.837 262 D CB -0.086 40.756 40.800 0.069 0.000 0.938 262 D HN -0.007 nan 8.370 nan 0.000 0.508 263 A N 0.465 123.340 122.820 0.092 0.000 2.406 263 A HA 0.216 4.537 4.320 0.001 0.000 0.243 263 A C 0.195 177.834 177.584 0.091 0.000 1.082 263 A CA -0.337 51.772 52.037 0.121 0.000 0.786 263 A CB 0.302 19.387 19.000 0.141 0.000 1.029 263 A HN 0.146 nan 8.150 nan 0.000 0.495 264 D N 1.755 122.220 120.400 0.109 0.000 2.393 264 D HA 0.251 4.891 4.640 0.001 0.000 0.232 264 D C 0.991 177.310 176.300 0.032 0.000 1.192 264 D CA -0.128 53.916 54.000 0.074 0.000 0.882 264 D CB 0.259 41.117 40.800 0.097 0.000 1.038 264 D HN 0.427 nan 8.370 nan 0.000 0.499 265 L N 2.677 123.903 121.223 0.004 0.000 2.131 265 L HA -0.129 4.212 4.340 0.001 0.000 0.210 265 L C 2.108 178.946 176.870 -0.053 0.000 1.092 265 L CA 0.798 55.615 54.840 -0.038 0.000 0.759 265 L CB -0.234 41.809 42.059 -0.026 0.000 0.903 265 L HN 0.376 nan 8.230 nan 0.000 0.435 266 E N 1.135 121.322 120.200 -0.023 0.000 2.046 266 E HA -0.213 4.138 4.350 0.001 0.000 0.190 266 E C 2.145 178.730 176.600 -0.026 0.000 0.982 266 E CA 1.119 57.506 56.400 -0.021 0.000 0.800 266 E CB -0.243 29.456 29.700 -0.003 0.000 0.756 266 E HN 0.412 nan 8.360 nan 0.000 0.449 267 L N -0.033 121.188 121.223 -0.003 0.000 2.046 267 L HA -0.146 4.194 4.340 0.001 0.000 0.208 267 L C 2.040 178.880 176.870 -0.050 0.000 1.077 267 L CA 1.956 56.810 54.840 0.023 0.000 0.747 267 L CB -0.592 41.522 42.059 0.091 0.000 0.896 267 L HN 0.168 nan 8.230 nan 0.000 0.432 268 T N 0.312 114.757 114.554 -0.182 0.000 2.708 268 T HA -0.162 4.189 4.350 0.001 0.000 0.266 268 T C 1.960 176.394 174.700 -0.443 0.000 1.037 268 T CA 1.412 63.136 62.100 -0.627 0.000 1.146 268 T CB -0.467 68.037 68.868 -0.607 0.000 0.865 268 T HN 0.584 nan 8.240 nan 0.000 0.435 269 A N 1.939 124.623 122.820 -0.226 0.000 1.883 269 A HA -0.169 4.151 4.320 0.001 0.000 0.217 269 A C 2.271 179.807 177.584 -0.081 0.000 1.186 269 A CA 1.678 53.636 52.037 -0.133 0.000 0.624 269 A CB -0.468 18.485 19.000 -0.077 0.000 0.822 269 A HN 0.469 nan 8.150 nan 0.000 0.444 270 K N -0.420 119.946 120.400 -0.056 0.000 2.057 270 K HA -0.119 4.201 4.320 0.001 0.000 0.207 270 K C 1.800 178.402 176.600 0.004 0.000 1.049 270 K CA 1.336 57.616 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 0.439 nan 8.250 nan 0.000 0.440 271 N N 1.101 119.798 118.700 -0.004 0.000 2.188 271 N HA -0.085 4.655 4.740 0.001 0.000 0.184 271 N C 1.915 177.446 175.510 0.035 0.000 1.018 271 N CA 0.984 54.067 53.050 0.055 0.000 0.858 271 N CB -0.030 38.573 38.487 0.192 0.000 0.989 271 N HN 0.180 nan 8.380 nan 0.000 0.426 272 I N 1.012 121.554 120.570 -0.047 0.000 2.252 272 I HA -0.195 3.975 4.170 0.001 0.000 0.245 272 I C 2.087 178.214 176.117 0.017 0.000 1.102 272 I CA 0.581 61.860 61.300 -0.036 0.000 1.385 272 I CB -0.050 37.888 38.000 -0.104 0.000 1.064 272 I HN 0.054 nan 8.210 nan 0.000 0.414 273 I N 1.057 121.671 120.570 0.073 0.000 2.179 273 I HA -0.263 3.908 4.170 0.001 0.000 0.242 273 I C 2.853 179.097 176.117 0.212 0.000 1.088 273 I CA 1.736 63.166 61.300 0.216 0.000 1.357 273 I CB -1.309 36.778 38.000 0.144 0.000 1.051 273 I HN 0.173 nan 8.210 nan 0.000 0.409 274 A N 0.774 123.657 122.820 0.106 0.000 1.877 274 A HA -0.106 4.214 4.320 0.001 0.000 0.216 274 A C 2.478 180.093 177.584 0.052 0.000 1.186 274 A CA 1.920 54.006 52.037 0.082 0.000 0.620 274 A CB -1.354 17.677 19.000 0.051 0.000 0.822 274 A HN 0.429 nan 8.150 nan 0.000 0.443 275 G N -0.928 107.884 108.800 0.019 0.000 2.422 275 G HA2 0.092 4.053 3.960 0.001 0.000 0.218 275 G HA3 0.092 4.053 3.960 0.001 0.000 0.218 275 G C 1.637 176.488 174.900 -0.082 0.000 1.140 275 G CA 1.308 46.397 45.100 -0.019 0.000 0.775 275 G HN 0.778 nan 8.290 nan 0.000 0.545 276 A N 0.079 122.801 122.820 -0.163 0.000 1.930 276 A HA 0.359 4.679 4.320 0.001 0.000 0.215 276 A C 1.822 179.051 177.584 -0.592 0.000 1.176 276 A CA 0.773 52.553 52.037 -0.427 0.000 0.632 276 A CB -0.217 18.400 19.000 -0.639 0.000 0.819 276 A HN 0.281 nan 8.150 nan 0.000 0.445 277 F N 0.332 120.273 119.950 -0.015 0.000 2.695 277 F HA 0.288 4.816 4.527 0.001 0.000 0.303 277 F C 1.644 177.441 175.800 -0.004 0.000 1.091 277 F CA -0.451 57.538 58.000 -0.018 0.000 1.300 277 F CB -0.299 38.691 39.000 -0.016 0.000 1.071 277 F HN 0.169 nan 8.300 nan 0.000 0.578 278 G N -0.588 108.280 108.800 0.113 0.000 2.305 278 G HA2 -0.030 3.930 3.960 0.001 0.000 0.243 278 G HA3 -0.030 3.930 3.960 0.001 0.000 0.243 278 G C -0.049 174.939 174.900 0.147 0.000 1.288 278 G CA 0.022 45.191 45.100 0.115 0.000 0.901 278 G HN 0.426 nan 8.290 nan 0.000 0.516 279 Y N 1.698 121.992 120.300 -0.011 0.000 3.491 279 Y HA -0.336 4.214 4.550 0.001 0.000 0.215 279 Y C 1.389 177.268 175.900 -0.034 0.000 1.219 279 Y CA 0.790 58.864 58.100 -0.043 0.000 1.485 279 Y CB -1.840 36.554 38.460 -0.110 0.000 1.450 279 Y HN 1.208 nan 8.280 nan 0.000 0.603 280 S N -1.990 113.721 115.700 0.018 0.000 3.476 280 S HA -0.138 4.333 4.470 0.001 0.000 0.309 280 S C 1.646 176.186 174.600 -0.099 0.000 1.222 280 S CA 1.547 59.733 58.200 -0.025 0.000 0.922 280 S CB -1.693 61.453 63.200 -0.090 0.000 1.023 280 S HN 2.370 nan 8.310 nan 0.000 0.591 281 G N 0.102 108.819 108.800 -0.138 0.000 2.179 281 G HA2 -0.316 3.644 3.960 0.001 0.000 0.260 281 G HA3 -0.316 3.644 3.960 0.001 0.000 0.260 281 G C -0.084 174.527 174.900 -0.482 0.000 0.977 281 G CA 0.395 45.352 45.100 -0.238 0.000 0.641 281 G HN 0.683 nan 8.290 nan 0.000 0.533 282 Q N 0.457 119.881 119.800 -0.626 0.000 3.179 282 Q HA 0.345 4.685 4.340 0.001 0.000 0.328 282 Q C 0.645 176.050 176.000 -0.990 0.000 1.336 282 Q CA 0.229 55.323 55.803 -1.182 0.000 0.939 282 Q CB 0.134 28.392 28.738 -0.799 0.000 1.658 282 Q HN 0.481 nan 8.270 nan 0.000 0.486 283 R N -0.749 119.277 120.500 -0.789 0.000 2.673 283 R HA 0.294 4.634 4.340 0.001 0.000 0.281 283 R C -0.024 176.293 176.300 0.029 0.000 0.991 283 R CA -0.635 55.359 56.100 -0.177 0.000 0.896 283 R CB 1.246 31.543 30.300 -0.005 0.000 1.201 283 R HN 0.263 nan 8.270 nan 0.000 0.457 284 C N 0.301 119.738 119.300 0.228 0.000 2.466 284 C HA -0.051 4.409 4.460 0.001 0.000 0.278 284 C C 1.509 176.585 174.990 0.143 0.000 1.288 284 C CA 0.768 59.930 59.018 0.239 0.000 1.722 284 C CB -0.435 27.442 27.740 0.228 0.000 2.017 284 C HN 0.800 nan 8.230 nan 0.000 0.488 285 T N -0.323 114.314 114.554 0.138 0.000 3.151 285 T HA 0.674 5.025 4.350 0.001 0.000 0.332 285 T C -0.523 174.204 174.700 0.044 0.000 1.245 285 T CA 0.097 62.269 62.100 0.119 0.000 1.019 285 T CB 0.367 69.331 68.868 0.160 0.000 1.109 285 T HN 0.484 nan 8.240 nan 0.000 0.621 286 A N 2.741 125.572 122.820 0.018 0.000 2.574 286 A HA 0.654 4.975 4.320 0.001 0.000 0.297 286 A C -0.401 177.162 177.584 -0.034 0.000 1.062 286 A CA -0.939 51.081 52.037 -0.028 0.000 0.686 286 A CB 1.473 20.430 19.000 -0.071 0.000 1.285 286 A HN 0.620 nan 8.150 nan 0.000 0.403 287 V N 2.902 122.787 119.914 -0.048 0.000 2.425 287 V HA 0.073 4.193 4.120 0.001 0.000 0.276 287 V C 0.911 176.954 176.094 -0.086 0.000 1.017 287 V CA 0.783 63.060 62.300 -0.039 0.000 1.062 287 V CB 0.156 31.963 31.823 -0.027 0.000 0.997 287 V HN 0.907 nan 8.190 nan 0.000 0.476 288 K N 4.958 125.323 120.400 -0.058 0.000 2.374 288 K HA 0.259 4.579 4.320 0.001 0.000 0.202 288 K C 0.350 176.912 176.600 -0.065 0.000 1.040 288 K CA -0.119 56.126 56.287 -0.071 0.000 1.085 288 K CB 0.573 33.046 32.500 -0.045 0.000 0.873 288 K HN 0.797 nan 8.250 nan 0.000 0.539 289 R N -0.836 119.632 120.500 -0.054 0.000 2.633 289 R HA 0.290 4.630 4.340 0.001 0.000 0.256 289 R C -1.455 174.822 176.300 -0.038 0.000 1.131 289 R CA -0.743 55.319 56.100 -0.063 0.000 0.994 289 R CB 0.912 31.152 30.300 -0.100 0.000 1.261 289 R HN -0.242 nan 8.270 nan 0.000 0.446 290 V N 4.365 124.257 119.914 -0.037 0.000 2.370 290 V HA 0.366 4.487 4.120 0.001 0.000 0.283 290 V C -0.003 176.079 176.094 -0.019 0.000 1.023 290 V CA -0.690 61.600 62.300 -0.015 0.000 0.857 290 V CB 1.396 33.208 31.823 -0.018 0.000 0.985 290 V HN 0.581 nan 8.190 nan 0.000 0.443 291 L N 6.186 127.408 121.223 -0.000 0.000 2.335 291 L HA 0.544 4.884 4.340 0.001 0.000 0.268 291 L C -0.338 176.543 176.870 0.017 0.000 1.037 291 L CA -0.343 54.496 54.840 -0.002 0.000 0.895 291 L CB 1.329 43.388 42.059 0.001 0.000 1.266 291 L HN 0.469 nan 8.230 nan 0.000 0.439 292 V N 4.424 124.343 119.914 0.009 0.000 2.483 292 V HA 0.450 4.570 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 -0.655 61.654 62.300 0.015 0.000 0.896 292 V CB 1.913 33.738 31.823 0.003 0.000 0.986 292 V HN 0.554 nan 8.190 nan 0.000 0.447 293 M N 4.015 123.628 119.600 0.022 0.000 2.252 293 M HA 0.101 4.582 4.480 0.001 0.000 0.348 293 M C 1.281 177.590 176.300 0.015 0.000 1.334 293 M CA 0.428 55.740 55.300 0.020 0.000 1.071 293 M CB 0.364 32.980 32.600 0.026 0.000 1.763 293 M HN 0.970 nan 8.290 nan 0.000 0.452 294 E N 2.724 122.932 120.200 0.014 0.000 2.136 294 E HA -0.220 4.130 4.350 0.001 0.000 0.202 294 E C 1.682 178.289 176.600 0.011 0.000 1.019 294 E CA 2.624 59.030 56.400 0.011 0.000 0.819 294 E CB 0.006 29.713 29.700 0.012 0.000 0.739 294 E HN 0.771 nan 8.360 nan 0.000 0.458 295 S N -0.879 114.829 115.700 0.013 0.000 2.440 295 S HA -0.146 4.324 4.470 0.001 0.000 0.238 295 S C 1.764 176.371 174.600 0.011 0.000 1.010 295 S CA 1.259 59.466 58.200 0.013 0.000 0.972 295 S CB -0.361 62.849 63.200 0.015 0.000 0.774 295 S HN 0.363 nan 8.310 nan 0.000 0.501 296 V N -2.960 116.960 119.914 0.011 0.000 3.477 296 V HA 0.732 4.852 4.120 0.001 0.000 0.297 296 V C 2.052 178.147 176.094 0.002 0.000 1.433 296 V CA -0.003 62.302 62.300 0.008 0.000 1.052 296 V CB -0.650 31.180 31.823 0.011 0.000 0.895 296 V HN 0.406 nan 8.190 nan 0.000 0.438 297 A N 1.356 124.178 122.820 0.003 0.000 1.858 297 A HA -0.182 4.138 4.320 0.001 0.000 0.216 297 A C 1.869 179.451 177.584 -0.003 0.000 1.190 297 A CA 2.389 54.426 52.037 -0.001 0.000 0.617 297 A CB -0.802 18.200 19.000 0.003 0.000 0.827 297 A HN 0.515 nan 8.150 nan 0.000 0.443 298 D N -0.686 119.714 120.400 0.000 0.000 2.116 298 D HA -0.194 4.446 4.640 0.001 0.000 0.193 298 D C 1.879 178.176 176.300 -0.005 0.000 0.998 298 D CA 1.669 55.668 54.000 -0.001 0.000 0.836 298 D CB -0.419 40.381 40.800 0.001 0.000 0.951 298 D HN 0.742 nan 8.370 nan 0.000 0.449 299 E N -0.289 119.907 120.200 -0.006 0.000 2.077 299 E HA -0.159 4.191 4.350 0.001 0.000 0.193 299 E C 2.094 178.685 176.600 -0.016 0.000 0.989 299 E CA 0.412 56.806 56.400 -0.009 0.000 0.800 299 E CB -0.061 29.636 29.700 -0.006 0.000 0.746 299 E HN 0.102 nan 8.360 nan 0.000 0.452 300 L N 0.296 121.507 121.223 -0.020 0.000 2.056 300 L HA -0.112 4.229 4.340 0.001 0.000 0.207 300 L C 2.210 179.063 176.870 -0.028 0.000 1.078 300 L CA 1.211 56.031 54.840 -0.033 0.000 0.749 300 L CB -0.344 41.688 42.059 -0.044 0.000 0.901 300 L HN 0.019 nan 8.230 nan 0.000 0.433 301 V N -0.122 119.782 119.914 -0.017 0.000 2.407 301 V HA -0.262 3.858 4.120 0.001 0.000 0.248 301 V C 2.631 178.717 176.094 -0.013 0.000 1.055 301 V CA 1.801 64.095 62.300 -0.010 0.000 1.049 301 V CB -0.609 31.213 31.823 -0.002 0.000 0.662 301 V HN 0.566 nan 8.190 nan 0.000 0.455 302 E N 0.601 120.791 120.200 -0.015 0.000 2.107 302 E HA -0.180 4.171 4.350 0.001 0.000 0.191 302 E C 2.147 178.734 176.600 -0.022 0.000 0.982 302 E CA 1.430 57.820 56.400 -0.018 0.000 0.809 302 E CB -0.195 29.495 29.700 -0.015 0.000 0.756 302 E HN 0.536 nan 8.360 nan 0.000 0.459 303 K N 0.038 120.425 120.400 -0.023 0.000 2.026 303 K HA -0.071 4.249 4.320 0.001 0.000 0.208 303 K C 2.238 178.823 176.600 -0.025 0.000 1.048 303 K CA 1.633 57.905 56.287 -0.025 0.000 0.929 303 K CB -0.250 32.232 32.500 -0.030 0.000 0.713 303 K HN 0.214 nan 8.250 nan 0.000 0.439 304 I N 0.779 121.337 120.570 -0.020 0.000 2.226 304 I HA -0.285 3.885 4.170 0.001 0.000 0.245 304 I C 2.721 178.831 176.117 -0.012 0.000 1.100 304 I CA 1.058 62.357 61.300 -0.002 0.000 1.374 304 I CB -0.296 37.713 38.000 0.016 0.000 1.057 304 I HN 0.203 nan 8.210 nan 0.000 0.413 305 R N 1.366 121.852 120.500 -0.023 0.000 2.080 305 R HA -0.201 4.139 4.340 0.001 0.000 0.236 305 R C 2.130 178.395 176.300 -0.059 0.000 1.137 305 R CA 1.817 57.892 56.100 -0.042 0.000 0.943 305 R CB -0.153 30.125 30.300 -0.038 0.000 0.846 305 R HN 0.401 nan 8.270 nan 0.000 0.431 306 E N 0.378 120.550 120.200 -0.047 0.000 2.110 306 E HA -0.190 4.160 4.350 0.001 0.000 0.193 306 E C 2.020 178.584 176.600 -0.060 0.000 0.988 306 E CA 1.235 57.605 56.400 -0.050 0.000 0.804 306 E CB -0.001 29.676 29.700 -0.037 0.000 0.745 306 E HN 0.420 nan 8.360 nan 0.000 0.458 307 K N 0.609 120.976 120.400 -0.056 0.000 2.148 307 K HA -0.068 4.252 4.320 0.001 0.000 0.204 307 K C 2.176 178.708 176.600 -0.114 0.000 1.050 307 K CA 0.703 56.953 56.287 -0.061 0.000 0.942 307 K CB 0.012 32.492 32.500 -0.032 0.000 0.724 307 K HN -0.043 nan 8.250 nan 0.000 0.446 308 V N 1.860 121.680 119.914 -0.157 0.000 2.407 308 V HA -0.200 3.920 4.120 0.001 0.000 0.248 308 V C 1.999 177.952 176.094 -0.236 0.000 1.055 308 V CA 1.490 63.610 62.300 -0.300 0.000 1.049 308 V CB -0.368 31.264 31.823 -0.318 0.000 0.662 308 V HN 0.297 nan 8.190 nan 0.000 0.455 309 L N -0.052 121.080 121.223 -0.152 0.000 2.465 309 L HA -0.011 4.329 4.340 0.001 0.000 0.224 309 L C 2.306 179.117 176.870 -0.098 0.000 1.145 309 L CA 0.989 55.758 54.840 -0.118 0.000 0.834 309 L CB -0.536 41.470 42.059 -0.088 0.000 0.944 309 L HN 0.348 nan 8.230 nan 0.000 0.451 310 A N -0.451 122.311 122.820 -0.097 0.000 2.195 310 A HA 0.232 4.553 4.320 0.001 0.000 0.210 310 A C 1.043 178.582 177.584 -0.075 0.000 1.165 310 A CA -0.241 51.753 52.037 -0.072 0.000 0.806 310 A CB -0.039 18.928 19.000 -0.055 0.000 0.847 310 A HN 0.204 nan 8.150 nan 0.000 0.482 311 L N 1.847 123.003 121.223 -0.112 0.000 2.456 311 L HA 0.160 4.501 4.340 0.001 0.000 0.272 311 L C 0.915 177.739 176.870 -0.077 0.000 1.189 311 L CA -0.169 54.607 54.840 -0.106 0.000 0.846 311 L CB 0.609 42.556 42.059 -0.187 0.000 1.111 311 L HN 0.376 nan 8.230 nan 0.000 0.475 312 T N 0.833 115.359 114.554 -0.046 0.000 2.909 312 T HA 0.677 5.027 4.350 0.001 0.000 0.289 312 T C -0.316 174.369 174.700 -0.025 0.000 1.005 312 T CA -0.631 61.451 62.100 -0.029 0.000 1.084 312 T CB 1.273 70.135 68.868 -0.011 0.000 0.975 312 T HN 0.337 nan 8.240 nan 0.000 0.509 313 I N 1.617 122.175 120.570 -0.021 0.000 2.533 313 I HA 0.711 4.881 4.170 0.001 0.000 0.290 313 I C 0.689 176.805 176.117 -0.002 0.000 1.056 313 I CA -0.473 60.819 61.300 -0.014 0.000 1.057 313 I CB 1.858 39.842 38.000 -0.027 0.000 1.240 313 I HN 1.111 nan 8.210 nan 0.000 0.423 314 G N 4.610 113.416 108.800 0.011 0.000 2.455 314 G HA2 0.079 4.039 3.960 0.001 0.000 0.223 314 G HA3 0.079 4.039 3.960 0.001 0.000 0.223 314 G C -1.634 173.283 174.900 0.028 0.000 1.226 314 G CA -0.862 44.247 45.100 0.015 0.000 0.948 314 G HN 0.547 nan 8.290 nan 0.000 0.478 315 N N 1.408 120.125 118.700 0.029 0.000 2.515 315 N HA 0.432 5.173 4.740 0.001 0.000 0.279 315 N C -1.800 173.742 175.510 0.052 0.000 1.164 315 N CA -1.368 51.705 53.050 0.039 0.000 0.982 315 N CB 2.131 40.636 38.487 0.030 0.000 1.170 315 N HN 0.119 nan 8.380 nan 0.000 0.474 316 P HA -0.236 nan 4.420 nan 0.000 0.215 316 P C 1.079 178.435 177.300 0.092 0.000 1.153 316 P CA 1.215 64.367 63.100 0.088 0.000 0.853 316 P CB 0.103 31.860 31.700 0.095 0.000 0.788 317 E N -0.435 119.803 120.200 0.065 0.000 2.333 317 E HA -0.185 4.165 4.350 0.001 0.000 0.198 317 E C 0.534 177.150 176.600 0.028 0.000 1.007 317 E CA 1.238 57.660 56.400 0.035 0.000 0.845 317 E CB -0.905 28.791 29.700 -0.007 0.000 0.766 317 E HN 0.300 nan 8.360 nan 0.000 0.507 318 D N 1.391 121.812 120.400 0.036 0.000 2.349 318 D HA 0.008 4.649 4.640 0.001 0.000 0.214 318 D C -0.285 176.040 176.300 0.043 0.000 1.063 318 D CA 0.128 54.145 54.000 0.029 0.000 0.847 318 D CB 0.065 40.876 40.800 0.019 0.000 0.933 318 D HN 0.086 nan 8.370 nan 0.000 0.513 319 D N 0.420 120.859 120.400 0.066 0.000 2.772 319 D HA -0.168 4.473 4.640 0.001 0.000 0.233 319 D C 0.231 176.560 176.300 0.049 0.000 1.143 319 D CA 0.704 54.745 54.000 0.068 0.000 0.700 319 D CB -1.364 39.478 40.800 0.071 0.000 1.076 319 D HN 0.285 nan 8.370 nan 0.000 0.430 320 A N 0.275 123.123 122.820 0.047 0.000 2.425 320 A HA 0.116 4.436 4.320 0.001 0.000 0.242 320 A C 1.388 179.000 177.584 0.046 0.000 1.077 320 A CA 0.140 52.199 52.037 0.036 0.000 0.781 320 A CB 0.574 19.593 19.000 0.032 0.000 1.020 320 A HN 0.030 nan 8.150 nan 0.000 0.494 321 D N 0.203 120.623 120.400 0.033 0.000 2.097 321 D HA -0.051 4.589 4.640 0.001 0.000 0.197 321 D C 0.439 176.777 176.300 0.065 0.000 0.984 321 D CA 1.364 55.391 54.000 0.046 0.000 0.826 321 D CB -0.025 40.787 40.800 0.020 0.000 0.973 321 D HN 0.377 nan 8.370 nan 0.000 0.460 322 I N 2.327 122.920 120.570 0.038 0.000 2.307 322 I HA 0.128 4.299 4.170 0.001 0.000 0.289 322 I C 0.609 176.750 176.117 0.041 0.000 1.021 322 I CA -0.153 61.172 61.300 0.040 0.000 1.224 322 I CB 0.743 38.748 38.000 0.008 0.000 1.376 322 I HN -0.155 nan 8.210 nan 0.000 0.470 323 T N 4.463 119.051 114.554 0.057 0.000 2.948 323 T HA 0.636 4.987 4.350 0.001 0.000 0.285 323 T C -2.715 172.006 174.700 0.035 0.000 1.019 323 T CA -2.297 59.839 62.100 0.061 0.000 1.013 323 T CB 1.605 70.540 68.868 0.113 0.000 1.117 323 T HN 0.160 nan 8.240 nan 0.000 0.533 324 P HA 0.210 nan 4.420 nan 0.000 0.269 324 P C -0.193 177.113 177.300 0.010 0.000 1.209 324 P CA -0.385 62.728 63.100 0.023 0.000 0.776 324 P CB 0.315 32.033 31.700 0.029 0.000 0.876 325 L N 2.966 124.188 121.223 -0.002 0.000 2.464 325 L HA 0.056 4.396 4.340 0.001 0.000 0.264 325 L C 2.057 178.912 176.870 -0.026 0.000 1.199 325 L CA -0.342 54.487 54.840 -0.018 0.000 0.818 325 L CB -0.004 42.059 42.059 0.008 0.000 1.102 325 L HN 0.377 nan 8.230 nan 0.000 0.473 326 I N 0.679 121.208 120.570 -0.068 0.000 2.185 326 I HA -0.267 3.904 4.170 0.001 0.000 0.246 326 I C 0.588 176.627 176.117 -0.129 0.000 1.088 326 I CA 1.823 63.026 61.300 -0.162 0.000 1.347 326 I CB -0.247 37.416 38.000 -0.562 0.000 1.041 326 I HN 0.917 nan 8.210 nan 0.000 0.415 327 D N -4.683 115.658 120.400 -0.099 0.000 2.665 327 D HA 0.186 4.826 4.640 0.001 0.000 0.287 327 D C 0.571 176.856 176.300 -0.025 0.000 1.266 327 D CA -0.070 53.894 54.000 -0.061 0.000 0.830 327 D CB 0.304 41.057 40.800 -0.079 0.000 1.356 327 D HN -0.201 nan 8.370 nan 0.000 0.437 328 T N -0.614 113.930 114.554 -0.016 0.000 2.746 328 T HA -0.166 4.184 4.350 0.001 0.000 0.267 328 T C 1.526 176.237 174.700 0.018 0.000 1.039 328 T CA 1.769 63.869 62.100 0.001 0.000 1.142 328 T CB -0.240 68.625 68.868 -0.005 0.000 0.866 328 T HN 0.525 nan 8.240 nan 0.000 0.444 329 K N 0.937 121.343 120.400 0.010 0.000 2.103 329 K HA -0.114 4.206 4.320 0.001 0.000 0.207 329 K C 2.465 179.103 176.600 0.063 0.000 1.048 329 K CA 1.476 57.778 56.287 0.025 0.000 0.930 329 K CB -0.147 32.352 32.500 -0.002 0.000 0.716 329 K HN 0.191 nan 8.250 nan 0.000 0.444 330 S N 0.516 116.247 115.700 0.052 0.000 2.355 330 S HA -0.113 4.358 4.470 0.001 0.000 0.222 330 S C 2.063 176.757 174.600 0.156 0.000 1.031 330 S CA 1.131 59.400 58.200 0.115 0.000 0.993 330 S CB -0.296 62.950 63.200 0.077 0.000 0.859 330 S HN 0.538 nan 8.310 nan 0.000 0.453 331 A N 2.117 124.992 122.820 0.092 0.000 1.902 331 A HA -0.178 4.142 4.320 0.001 0.000 0.217 331 A C 1.782 179.418 177.584 0.086 0.000 1.181 331 A CA 1.786 53.870 52.037 0.078 0.000 0.623 331 A CB -0.743 18.285 19.000 0.046 0.000 0.818 331 A HN 0.357 nan 8.150 nan 0.000 0.443 332 D N -1.631 118.823 120.400 0.091 0.000 2.123 332 D HA -0.170 4.470 4.640 0.001 0.000 0.196 332 D C 1.673 178.051 176.300 0.131 0.000 0.992 332 D CA 1.649 55.704 54.000 0.091 0.000 0.833 332 D CB -0.471 40.378 40.800 0.082 0.000 0.954 332 D HN 0.612 nan 8.370 nan 0.000 0.455 333 Y N 1.628 121.951 120.300 0.038 0.000 2.163 333 Y HA -0.196 4.354 4.550 0.001 0.000 0.288 333 Y C 2.214 178.149 175.900 0.059 0.000 1.136 333 Y CA 1.024 59.152 58.100 0.047 0.000 1.147 333 Y CB -0.491 38.001 38.460 0.052 0.000 0.987 333 Y HN -0.203 nan 8.280 nan 0.000 0.509 334 V N 0.620 120.526 119.914 -0.013 0.000 2.392 334 V HA -0.297 3.823 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 2.232 64.478 62.300 -0.090 0.000 1.051 334 V CB -0.764 31.086 31.823 0.046 0.000 0.658 334 V HN 0.407 nan 8.190 nan 0.000 0.455 335 E N 0.739 120.933 120.200 -0.011 0.000 2.077 335 E HA -0.150 4.201 4.350 0.001 0.000 0.193 335 E C 2.243 178.833 176.600 -0.015 0.000 0.989 335 E CA 1.501 57.906 56.400 0.008 0.000 0.800 335 E CB -0.634 29.082 29.700 0.027 0.000 0.746 335 E HN 0.521 nan 8.360 nan 0.000 0.452 336 G N 0.241 109.015 108.800 -0.044 0.000 2.443 336 G HA2 -0.201 3.759 3.960 0.001 0.000 0.219 336 G HA3 -0.201 3.759 3.960 0.001 0.000 0.219 336 G C 1.482 176.325 174.900 -0.096 0.000 1.131 336 G CA 0.678 45.749 45.100 -0.049 0.000 0.775 336 G HN 0.249 nan 8.290 nan 0.000 0.547 337 L N -0.073 121.044 121.223 -0.177 0.000 2.179 337 L HA 0.138 4.479 4.340 0.001 0.000 0.208 337 L C 2.714 179.513 176.870 -0.119 0.000 1.096 337 L CA 0.352 55.084 54.840 -0.180 0.000 0.779 337 L CB -0.185 41.718 42.059 -0.260 0.000 0.922 337 L HN 0.179 nan 8.230 nan 0.000 0.443 338 I N -0.076 120.474 120.570 -0.033 0.000 2.315 338 I HA -0.247 3.924 4.170 0.001 0.000 0.248 338 I C 2.057 178.205 176.117 0.052 0.000 1.117 338 I CA 0.891 62.248 61.300 0.094 0.000 1.404 338 I CB -0.316 37.793 38.000 0.183 0.000 1.071 338 I HN 0.342 nan 8.210 nan 0.000 0.419 339 N N 0.778 119.487 118.700 0.016 0.000 2.106 339 N HA -0.206 4.534 4.740 0.001 0.000 0.188 339 N C 1.511 177.002 175.510 -0.032 0.000 1.029 339 N CA 1.540 54.598 53.050 0.013 0.000 0.848 339 N CB -0.554 37.940 38.487 0.011 0.000 1.007 339 N HN 0.362 nan 8.380 nan 0.000 0.423 340 D N 0.427 120.789 120.400 -0.063 0.000 2.106 340 D HA -0.101 4.539 4.640 0.001 0.000 0.191 340 D C 1.787 178.009 176.300 -0.130 0.000 0.997 340 D CA 1.740 55.695 54.000 -0.076 0.000 0.834 340 D CB -0.088 40.669 40.800 -0.072 0.000 0.956 340 D HN 0.247 nan 8.370 nan 0.000 0.448 341 A N 0.009 122.677 122.820 -0.252 0.000 1.877 341 A HA -0.214 4.106 4.320 0.001 0.000 0.216 341 A C 2.165 179.552 177.584 -0.328 0.000 1.186 341 A CA 1.897 53.678 52.037 -0.425 0.000 0.620 341 A CB -1.018 17.439 19.000 -0.905 0.000 0.822 341 A HN 0.338 nan 8.150 nan 0.000 0.443 342 N N 0.156 118.733 118.700 -0.205 0.000 2.166 342 N HA -0.129 4.611 4.740 0.001 0.000 0.186 342 N C 0.988 176.516 175.510 0.030 0.000 1.019 342 N CA 1.685 54.774 53.050 0.064 0.000 0.856 342 N CB -0.233 38.390 38.487 0.227 0.000 0.993 342 N HN 0.412 nan 8.380 nan 0.000 0.426 343 D N -0.278 120.120 120.400 -0.003 0.000 2.234 343 D HA -0.027 4.613 4.640 0.001 0.000 0.205 343 D C 1.189 177.483 176.300 -0.009 0.000 0.962 343 D CA 0.746 54.747 54.000 0.002 0.000 0.855 343 D CB 0.003 40.803 40.800 0.000 0.000 0.951 343 D HN 0.345 nan 8.370 nan 0.000 0.500 344 K N -0.477 119.903 120.400 -0.033 0.000 2.444 344 K HA 0.168 4.489 4.320 0.001 0.000 0.193 344 K C 1.053 177.641 176.600 -0.021 0.000 1.024 344 K CA 0.496 56.765 56.287 -0.030 0.000 1.077 344 K CB 0.859 33.332 32.500 -0.046 0.000 0.833 344 K HN 0.166 nan 8.250 nan 0.000 0.517 345 G N 0.568 109.360 108.800 -0.012 0.000 2.229 345 G HA2 -0.204 3.757 3.960 0.001 0.000 0.189 345 G HA3 -0.204 3.757 3.960 0.001 0.000 0.189 345 G C 0.238 175.152 174.900 0.023 0.000 1.000 345 G CA -0.173 44.931 45.100 0.008 0.000 0.663 345 G HN 0.399 nan 8.290 nan 0.000 0.493 346 A N 0.291 123.109 122.820 -0.002 0.000 2.448 346 A HA 0.575 4.895 4.320 0.001 0.000 0.239 346 A C 0.653 178.363 177.584 0.211 0.000 1.080 346 A CA 1.464 53.533 52.037 0.053 0.000 0.779 346 A CB 0.214 19.143 19.000 -0.119 0.000 1.026 346 A HN 0.779 nan 8.150 nan 0.000 0.499 347 T N 1.983 116.682 114.554 0.241 0.000 2.781 347 T HA 0.510 4.860 4.350 0.001 0.000 0.305 347 T C 0.236 175.032 174.700 0.161 0.000 1.001 347 T CA 0.392 62.601 62.100 0.181 0.000 0.950 347 T CB 0.659 69.580 68.868 0.088 0.000 0.955 347 T HN 0.974 nan 8.240 nan 0.000 0.471 348 A N 3.863 126.700 122.820 0.028 0.000 2.404 348 A HA 0.463 4.783 4.320 0.001 0.000 0.273 348 A C 0.923 178.380 177.584 -0.213 0.000 1.144 348 A CA -0.379 51.424 52.037 -0.390 0.000 0.806 348 A CB -0.084 18.613 19.000 -0.505 0.000 1.080 348 A HN 0.974 nan 8.150 nan 0.000 0.509 349 L N 2.439 123.533 121.223 -0.215 0.000 2.667 349 L HA 0.177 4.517 4.340 0.001 0.000 0.232 349 L C 0.508 177.299 176.870 -0.132 0.000 1.138 349 L CA 0.391 55.156 54.840 -0.125 0.000 0.921 349 L CB -0.318 41.695 42.059 -0.077 0.000 1.180 349 L HN 0.876 nan 8.230 nan 0.000 0.487 350 T N -3.585 110.860 114.554 -0.182 0.000 2.923 350 T HA 0.320 4.671 4.350 0.001 0.000 0.311 350 T C -0.550 174.052 174.700 -0.162 0.000 1.183 350 T CA -0.934 61.074 62.100 -0.154 0.000 1.020 350 T CB 2.042 70.817 68.868 -0.156 0.000 1.165 350 T HN 0.202 nan 8.240 nan 0.000 0.482 351 E N 1.927 122.058 120.200 -0.116 0.000 2.415 351 E HA 0.318 4.668 4.350 0.001 0.000 0.262 351 E C -0.711 175.834 176.600 -0.092 0.000 1.038 351 E CA -0.658 55.686 56.400 -0.094 0.000 0.921 351 E CB 0.429 30.090 29.700 -0.065 0.000 0.950 351 E HN 0.632 nan 8.360 nan 0.000 0.438 352 I N 2.806 123.335 120.570 -0.069 0.000 2.312 352 I HA 0.230 4.401 4.170 0.001 0.000 0.291 352 I C 0.194 176.298 176.117 -0.022 0.000 1.031 352 I CA -0.243 61.033 61.300 -0.041 0.000 1.293 352 I CB 0.524 38.517 38.000 -0.011 0.000 1.403 352 I HN 0.547 nan 8.210 nan 0.000 0.484 353 K N 7.082 127.472 120.400 -0.017 0.000 2.525 353 K HA 0.570 4.891 4.320 0.001 0.000 0.254 353 K C -1.338 175.261 176.600 -0.003 0.000 0.934 353 K CA -0.860 55.420 56.287 -0.011 0.000 0.802 353 K CB 2.377 34.865 32.500 -0.020 0.000 1.295 353 K HN 0.557 nan 8.250 nan 0.000 0.433 354 R N 3.110 123.611 120.500 0.002 0.000 2.533 354 R HA 0.277 4.618 4.340 0.001 0.000 0.288 354 R C -1.514 174.789 176.300 0.005 0.000 1.039 354 R CA -0.465 55.639 56.100 0.007 0.000 0.909 354 R CB 1.791 32.100 30.300 0.014 0.000 1.195 354 R HN 0.708 nan 8.270 nan 0.000 0.438 355 E N 2.832 123.034 120.200 0.004 0.000 2.255 355 E HA 0.354 4.704 4.350 0.001 0.000 0.256 355 E C 0.009 176.612 176.600 0.005 0.000 0.887 355 E CA -0.100 56.301 56.400 0.003 0.000 0.782 355 E CB 1.925 31.625 29.700 0.001 0.000 1.214 355 E HN 0.959 nan 8.360 nan 0.000 0.417 356 G N 4.067 112.869 108.800 0.004 0.000 2.536 356 G HA2 -0.346 3.614 3.960 0.001 0.000 0.280 356 G HA3 -0.346 3.614 3.960 0.001 0.000 0.280 356 G C 0.368 175.273 174.900 0.007 0.000 1.152 356 G CA 0.145 45.247 45.100 0.004 0.000 0.970 356 G HN 0.551 nan 8.290 nan 0.000 0.549 357 N N 0.445 119.150 118.700 0.008 0.000 2.234 357 N HA 0.290 5.031 4.740 0.001 0.000 0.227 357 N C 0.017 175.536 175.510 0.014 0.000 1.151 357 N CA 0.039 53.096 53.050 0.012 0.000 0.865 357 N CB 0.680 39.172 38.487 0.008 0.000 1.066 357 N HN 0.485 nan 8.380 nan 0.000 0.515 358 L N 1.659 122.890 121.223 0.013 0.000 2.259 358 L HA 0.481 4.822 4.340 0.001 0.000 0.288 358 L C -0.601 176.276 176.870 0.011 0.000 1.051 358 L CA -0.204 54.644 54.840 0.012 0.000 0.824 358 L CB 0.265 42.330 42.059 0.010 0.000 1.206 358 L HN -0.040 nan 8.230 nan 0.000 0.429 359 I N 4.868 125.448 120.570 0.016 0.000 2.321 359 I HA 0.250 4.421 4.170 0.001 0.000 0.291 359 I C -0.059 176.065 176.117 0.011 0.000 0.998 359 I CA -0.591 60.719 61.300 0.018 0.000 1.227 359 I CB 1.182 39.201 38.000 0.032 0.000 1.368 359 I HN 0.574 nan 8.210 nan 0.000 0.466 360 C N 7.911 127.208 119.300 -0.005 0.000 2.676 360 C HA 0.180 4.640 4.460 0.001 0.000 0.416 360 C C -1.705 173.268 174.990 -0.028 0.000 1.299 360 C CA -0.780 58.221 59.018 -0.028 0.000 2.048 360 C CB -0.454 27.260 27.740 -0.044 0.000 2.713 360 C HN 0.509 nan 8.230 nan 0.000 0.624 361 P HA 0.247 nan 4.420 nan 0.000 0.268 361 P C -0.767 176.481 177.300 -0.087 0.000 1.204 361 P CA 0.504 63.550 63.100 -0.090 0.000 0.768 361 P CB 0.673 32.130 31.700 -0.405 0.000 0.842 362 I N 3.342 123.940 120.570 0.046 0.000 2.619 362 I HA 0.363 4.533 4.170 0.001 0.000 0.292 362 I C -1.511 174.627 176.117 0.035 0.000 1.100 362 I CA -1.517 59.757 61.300 -0.043 0.000 1.043 362 I CB 2.097 40.016 38.000 -0.135 0.000 1.239 362 I HN 0.121 nan 8.210 nan 0.000 0.420 363 L N 7.728 128.904 121.223 -0.079 0.000 2.296 363 L HA 0.586 4.926 4.340 0.001 0.000 0.286 363 L C -1.817 174.971 176.870 -0.136 0.000 1.023 363 L CA 0.142 54.979 54.840 -0.004 0.000 0.812 363 L CB 1.179 43.246 42.059 0.013 0.000 1.223 363 L HN 0.432 nan 8.230 nan 0.000 0.421 364 F N 3.701 123.667 119.950 0.028 0.000 2.427 364 F HA 0.408 4.936 4.527 0.001 0.000 0.348 364 F C 0.171 175.967 175.800 -0.007 0.000 1.125 364 F CA -0.543 57.460 58.000 0.004 0.000 0.989 364 F CB 1.334 40.331 39.000 -0.006 0.000 1.165 364 F HN 0.513 nan 8.300 nan 0.000 0.442 365 D N 2.719 123.245 120.400 0.210 0.000 2.326 365 D HA 0.338 4.978 4.640 0.001 0.000 0.251 365 D C -0.254 176.109 176.300 0.104 0.000 1.023 365 D CA -0.191 53.876 54.000 0.112 0.000 0.966 365 D CB 0.913 41.751 40.800 0.063 0.000 1.156 365 D HN 0.293 nan 8.370 nan 0.000 0.494 366 K N 0.060 120.491 120.400 0.051 0.000 3.125 366 K HA -0.082 4.238 4.320 0.001 0.000 0.268 366 K C -0.831 175.772 176.600 0.004 0.000 1.078 366 K CA 0.210 56.514 56.287 0.027 0.000 0.775 366 K CB -2.477 30.044 32.500 0.035 0.000 1.253 366 K HN 0.223 nan 8.250 nan 0.000 0.486 367 V N 1.381 121.285 119.914 -0.017 0.000 2.583 367 V HA 0.296 4.417 4.120 0.001 0.000 0.287 367 V C 1.221 177.270 176.094 -0.075 0.000 1.051 367 V CA 0.085 62.343 62.300 -0.070 0.000 1.010 367 V CB 1.632 33.396 31.823 -0.098 0.000 0.988 367 V HN 0.507 nan 8.190 nan 0.000 0.478 368 T N -0.297 114.212 114.554 -0.075 0.000 2.940 368 T HA 0.287 4.638 4.350 0.001 0.000 0.288 368 T C 1.068 175.737 174.700 -0.051 0.000 1.033 368 T CA 0.124 62.197 62.100 -0.045 0.000 1.033 368 T CB 1.533 70.396 68.868 -0.007 0.000 1.079 368 T HN 0.788 nan 8.240 nan 0.000 0.496 369 T N -2.175 112.386 114.554 0.012 0.000 3.155 369 T HA -0.083 4.267 4.350 0.001 0.000 0.264 369 T C 1.060 175.973 174.700 0.354 0.000 1.160 369 T CA 1.341 63.538 62.100 0.162 0.000 1.075 369 T CB -0.756 68.332 68.868 0.367 0.000 0.921 369 T HN 0.844 nan 8.240 nan 0.000 0.533 370 D N -0.115 120.386 120.400 0.167 0.000 2.339 370 D HA 0.115 4.755 4.640 0.001 0.000 0.217 370 D C 0.527 176.892 176.300 0.108 0.000 1.050 370 D CA -0.137 53.949 54.000 0.143 0.000 0.856 370 D CB -0.139 40.708 40.800 0.078 0.000 0.922 370 D HN 0.404 nan 8.370 nan 0.000 0.518 371 M N 0.168 119.811 119.600 0.071 0.000 2.423 371 M HA 0.397 4.878 4.480 0.001 0.000 0.335 371 M C 1.089 177.426 176.300 0.061 0.000 1.177 371 M CA -0.735 54.572 55.300 0.012 0.000 1.038 371 M CB 1.924 34.473 32.600 -0.086 0.000 1.641 371 M HN -0.199 nan 8.290 nan 0.000 0.455 372 R N 0.557 121.085 120.500 0.047 0.000 2.105 372 R HA -0.146 4.195 4.340 0.001 0.000 0.239 372 R C 1.779 178.107 176.300 0.047 0.000 1.135 372 R CA 1.172 57.327 56.100 0.091 0.000 0.967 372 R CB -0.399 29.925 30.300 0.041 0.000 0.861 372 R HN 0.510 nan 8.270 nan 0.000 0.442 373 L N 0.693 121.877 121.223 -0.064 0.000 2.353 373 L HA -0.060 4.281 4.340 0.001 0.000 0.220 373 L C 2.020 178.809 176.870 -0.135 0.000 1.133 373 L CA 1.396 56.175 54.840 -0.102 0.000 0.798 373 L CB -0.333 41.617 42.059 -0.182 0.000 0.922 373 L HN 0.112 nan 8.230 nan 0.000 0.445 374 A N -2.079 120.603 122.820 -0.229 0.000 2.067 374 A HA -0.098 4.223 4.320 0.001 0.000 0.217 374 A C 1.595 178.763 177.584 -0.692 0.000 1.156 374 A CA 1.379 53.097 52.037 -0.532 0.000 0.683 374 A CB -0.620 17.932 19.000 -0.748 0.000 0.808 374 A HN 0.659 nan 8.150 nan 0.000 0.455 375 W N -0.668 120.665 121.300 0.056 0.000 3.283 375 W HA 0.270 4.931 4.660 0.001 0.000 0.235 375 W C 0.304 176.928 176.519 0.175 0.000 1.123 375 W CA -0.400 57.008 57.345 0.105 0.000 1.534 375 W CB 0.279 29.787 29.460 0.080 0.000 0.839 375 W HN 0.024 nan 8.180 nan 0.000 0.734 376 E N 2.387 122.794 120.200 0.346 0.000 2.360 376 E HA 0.040 4.390 4.350 0.001 0.000 0.269 376 E C -0.230 176.520 176.600 0.249 0.000 1.022 376 E CA -0.104 56.491 56.400 0.324 0.000 0.887 376 E CB 0.907 30.776 29.700 0.282 0.000 0.990 376 E HN 0.019 nan 8.360 nan 0.000 0.426 377 E N 4.822 125.177 120.200 0.259 0.000 2.166 377 E HA 0.031 4.382 4.350 0.001 0.000 0.279 377 E C -1.870 174.917 176.600 0.312 0.000 1.095 377 E CA -1.648 54.850 56.400 0.164 0.000 0.888 377 E CB 0.695 30.395 29.700 -0.000 0.000 1.041 377 E HN 0.238 nan 8.360 nan 0.000 0.414 378 P HA 0.045 nan 4.420 nan 0.000 0.216 378 P C -0.309 177.260 177.300 0.448 0.000 1.156 378 P CA 0.128 63.396 63.100 0.280 0.000 0.855 378 P CB 0.172 31.928 31.700 0.094 0.000 0.786 379 F N -0.930 119.087 119.950 0.112 0.000 3.030 379 F HA -0.053 4.474 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 58.981 58.000 0.098 0.000 1.082 379 F CB -1.484 37.608 39.000 0.155 0.000 1.113 379 F HN 0.098 nan 8.300 nan 0.000 0.716 380 G N -0.197 108.645 108.800 0.069 0.000 2.660 380 G HA2 0.643 4.603 3.960 0.001 0.000 0.290 380 G HA3 0.643 4.603 3.960 0.001 0.000 0.290 380 G C -3.068 171.846 174.900 0.024 0.000 1.432 380 G CA -0.885 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 0.230 381 P C -0.554 176.907 177.300 0.268 0.000 1.791 381 P CA 0.046 63.276 63.100 0.217 0.000 1.020 381 P CB 0.555 32.408 31.700 0.255 0.000 1.977 382 V N 4.214 124.205 119.914 0.129 0.000 2.569 382 V HA 0.478 4.598 4.120 0.001 0.000 0.301 382 V C -1.418 174.710 176.094 0.057 0.000 1.044 382 V CA -1.120 61.274 62.300 0.157 0.000 0.874 382 V CB 2.229 34.150 31.823 0.163 0.000 1.002 382 V HN 0.093 nan 8.190 nan 0.000 0.424 383 L N 10.215 131.498 121.223 0.099 0.000 2.325 383 L HA 0.843 5.183 4.340 0.001 0.000 0.281 383 L C -2.623 174.306 176.870 0.099 0.000 1.004 383 L CA -1.594 53.253 54.840 0.012 0.000 0.823 383 L CB 2.503 44.514 42.059 -0.080 0.000 1.236 383 L HN 0.513 nan 8.230 nan 0.000 0.415 384 P HA 0.340 nan 4.420 nan 0.000 0.294 384 P C -1.258 176.046 177.300 0.006 0.000 1.294 384 P CA -0.422 62.705 63.100 0.045 0.000 0.827 384 P CB 1.754 33.431 31.700 -0.038 0.000 0.992 385 I N 4.926 125.512 120.570 0.026 0.000 2.339 385 I HA 0.408 4.579 4.170 0.001 0.000 0.290 385 I C 0.562 176.668 176.117 -0.019 0.000 0.994 385 I CA -0.816 60.486 61.300 0.003 0.000 1.191 385 I CB 0.997 39.009 38.000 0.021 0.000 1.343 385 I HN 0.269 nan 8.210 nan 0.000 0.458 386 I N 6.353 126.899 120.570 -0.041 0.000 2.382 386 I HA 0.378 4.549 4.170 0.001 0.000 0.286 386 I C 0.229 176.329 176.117 -0.029 0.000 1.002 386 I CA -0.702 60.566 61.300 -0.053 0.000 1.135 386 I CB 1.342 39.280 38.000 -0.102 0.000 1.288 386 I HN 0.420 nan 8.210 nan 0.000 0.448 387 R N 5.057 125.547 120.500 -0.016 0.000 2.357 387 R HA 0.593 4.933 4.340 0.001 0.000 0.296 387 R C -0.440 175.860 176.300 -0.000 0.000 1.052 387 R CA -0.488 55.610 56.100 -0.004 0.000 0.988 387 R CB 1.550 31.851 30.300 0.002 0.000 1.025 387 R HN 0.538 nan 8.270 nan 0.000 0.469 388 V N -1.361 118.556 119.914 0.006 0.000 3.126 388 V HA 0.564 4.685 4.120 0.001 0.000 0.314 388 V C 0.603 176.706 176.094 0.015 0.000 1.138 388 V CA -0.588 61.719 62.300 0.012 0.000 1.034 388 V CB 2.032 33.863 31.823 0.014 0.000 1.075 388 V HN 0.934 nan 8.190 nan 0.000 0.442 389 T N -2.179 112.385 114.554 0.018 0.000 3.040 389 T HA 0.442 4.792 4.350 0.001 0.000 0.266 389 T C 0.487 175.199 174.700 0.020 0.000 1.005 389 T CA 0.507 62.618 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 1.723 nan 8.240 nan 0.000 0.531 390 S N -0.589 115.124 115.700 0.021 0.000 2.547 390 S HA 0.507 4.978 4.470 0.001 0.000 0.270 390 S C 0.538 175.152 174.600 0.024 0.000 1.150 390 S CA -0.472 57.741 58.200 0.022 0.000 0.850 390 S CB 1.427 64.640 63.200 0.022 0.000 1.118 390 S HN -0.105 nan 8.310 nan 0.000 0.461 391 V N 1.532 121.461 119.914 0.024 0.000 2.515 391 V HA -0.108 4.012 4.120 0.001 0.000 0.250 391 V C 2.698 178.805 176.094 0.023 0.000 1.058 391 V CA 2.281 64.595 62.300 0.023 0.000 1.064 391 V CB -1.010 30.826 31.823 0.022 0.000 0.675 391 V HN 1.033 nan 8.190 nan 0.000 0.461 392 E N 0.370 120.583 120.200 0.023 0.000 2.110 392 E HA -0.288 4.063 4.350 0.001 0.000 0.193 392 E C 2.263 178.880 176.600 0.028 0.000 0.988 392 E CA 1.561 57.975 56.400 0.024 0.000 0.804 392 E CB -0.029 29.684 29.700 0.022 0.000 0.745 392 E HN 0.755 nan 8.360 nan 0.000 0.458 393 E N -0.104 120.113 120.200 0.029 0.000 2.106 393 E HA -0.170 4.180 4.350 0.001 0.000 0.192 393 E C 1.942 178.565 176.600 0.039 0.000 0.984 393 E CA 0.885 57.306 56.400 0.035 0.000 0.806 393 E CB -0.120 29.599 29.700 0.031 0.000 0.750 393 E HN 0.312 nan 8.360 nan 0.000 0.458 394 A N 1.230 124.069 122.820 0.031 0.000 1.902 394 A HA -0.162 4.158 4.320 0.001 0.000 0.217 394 A C 2.146 179.751 177.584 0.036 0.000 1.181 394 A CA 1.308 53.363 52.037 0.029 0.000 0.623 394 A CB -0.597 18.418 19.000 0.025 0.000 0.818 394 A HN 0.346 nan 8.150 nan 0.000 0.443 395 I N -0.658 119.932 120.570 0.033 0.000 2.315 395 I HA -0.235 3.936 4.170 0.001 0.000 0.248 395 I C 2.454 178.600 176.117 0.049 0.000 1.117 395 I CA 1.477 62.797 61.300 0.033 0.000 1.404 395 I CB -0.470 37.544 38.000 0.023 0.000 1.071 395 I HN 0.437 nan 8.210 nan 0.000 0.419 396 E N 1.110 121.343 120.200 0.055 0.000 2.047 396 E HA -0.167 4.183 4.350 0.001 0.000 0.191 396 E C 2.308 178.977 176.600 0.115 0.000 0.987 396 E CA 1.205 57.647 56.400 0.070 0.000 0.799 396 E CB -0.039 29.697 29.700 0.061 0.000 0.752 396 E HN 0.455 nan 8.360 nan 0.000 0.449 397 I N 0.682 121.330 120.570 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 0.715 62.138 61.300 0.206 0.000 1.374 397 I CB -0.296 37.762 38.000 0.096 0.000 1.057 397 I HN 0.075 nan 8.210 nan 0.000 0.413 398 S N 1.207 116.985 115.700 0.130 0.000 2.348 398 S HA -0.169 4.302 4.470 0.001 0.000 0.221 398 S C 1.791 176.482 174.600 0.151 0.000 1.033 398 S CA 1.707 59.979 58.200 0.120 0.000 1.010 398 S CB -0.248 62.992 63.200 0.067 0.000 0.891 398 S HN 0.408 nan 8.310 nan 0.000 0.442 399 N N 1.025 119.792 118.700 0.112 0.000 2.520 399 N HA -0.020 4.720 4.740 0.001 0.000 0.185 399 N C 1.431 176.997 175.510 0.093 0.000 1.068 399 N CA 0.582 53.683 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 0.356 nan 8.380 nan 0.000 0.446 400 K N 0.904 121.394 120.400 0.149 0.000 2.283 400 K HA 0.065 4.386 4.320 0.001 0.000 0.202 400 K C 0.653 177.274 176.600 0.035 0.000 1.048 400 K CA 0.125 56.463 56.287 0.085 0.000 0.948 400 K CB -0.183 32.413 32.500 0.160 0.000 0.742 400 K HN -0.016 nan 8.250 nan 0.000 0.458 401 S N 0.614 116.464 115.700 0.249 0.000 2.584 401 S HA -0.027 4.443 4.470 0.001 0.000 0.270 401 S C 1.046 175.676 174.600 0.050 0.000 1.346 401 S CA -0.137 58.217 58.200 0.256 0.000 1.018 401 S CB 0.594 64.042 63.200 0.414 0.000 0.899 401 S HN 0.469 nan 8.310 nan 0.000 0.542 402 E N 1.923 122.074 120.200 -0.082 0.000 2.371 402 E HA -0.045 4.306 4.350 0.001 0.000 0.194 402 E C -0.577 175.885 176.600 -0.230 0.000 1.012 402 E CA 0.452 56.712 56.400 -0.232 0.000 0.860 402 E CB -0.083 29.378 29.700 -0.399 0.000 0.811 402 E HN 0.689 nan 8.360 nan 0.000 0.502 403 Y N 0.228 120.570 120.300 0.070 0.000 2.403 403 Y HA 0.542 5.092 4.550 0.001 0.000 0.323 403 Y C 1.033 176.961 175.900 0.046 0.000 1.226 403 Y CA -0.180 57.956 58.100 0.060 0.000 1.235 403 Y CB 1.988 40.499 38.460 0.084 0.000 1.248 403 Y HN 0.012 nan 8.280 nan 0.000 0.489 404 G N 1.468 110.389 108.800 0.201 0.000 4.775 404 G HA2 0.237 4.198 3.960 0.001 0.000 0.222 404 G HA3 0.237 4.198 3.960 0.001 0.000 0.222 404 G C -0.275 174.649 174.900 0.040 0.000 0.974 404 G CA -0.205 44.952 45.100 0.096 0.000 0.614 404 G HN 0.553 nan 8.290 nan 0.000 0.427 405 L N -0.128 121.122 121.223 0.044 0.000 2.056 405 L HA 0.491 4.832 4.340 0.001 0.000 0.202 405 L C 1.111 177.970 176.870 -0.019 0.000 1.086 405 L CA 1.859 56.686 54.840 -0.023 0.000 0.758 405 L CB -0.221 41.841 42.059 0.005 0.000 0.912 405 L HN 0.409 nan 8.230 nan 0.000 0.446 406 Q N -2.133 117.688 119.800 0.035 0.000 2.626 406 Q HA 0.716 5.056 4.340 0.001 0.000 0.300 406 Q C -1.635 174.396 176.000 0.052 0.000 0.988 406 Q CA -0.594 55.242 55.803 0.055 0.000 0.761 406 Q CB 2.247 31.071 28.738 0.144 0.000 1.494 406 Q HN 0.277 nan 8.270 nan 0.000 0.439 407 A N 0.435 123.282 122.820 0.046 0.000 2.594 407 A HA 0.777 5.098 4.320 0.001 0.000 0.295 407 A C -1.405 176.181 177.584 0.003 0.000 1.071 407 A CA -0.518 51.532 52.037 0.021 0.000 0.685 407 A CB 2.095 21.089 19.000 -0.011 0.000 1.285 407 A HN 0.430 nan 8.150 nan 0.000 0.405 408 S N 0.094 115.782 115.700 -0.020 0.000 2.532 408 S HA 0.783 5.253 4.470 0.001 0.000 0.301 408 S C -0.777 173.697 174.600 -0.209 0.000 1.083 408 S CA -0.338 57.774 58.200 -0.146 0.000 1.025 408 S CB 0.980 64.127 63.200 -0.089 0.000 1.056 408 S HN 0.514 nan 8.310 nan 0.000 0.494 409 I N 2.625 122.948 120.570 -0.413 0.000 2.468 409 I HA 0.375 4.545 4.170 0.001 0.000 0.285 409 I C -1.568 174.276 176.117 -0.455 0.000 1.039 409 I CA -0.417 60.707 61.300 -0.292 0.000 1.074 409 I CB 1.327 39.184 38.000 -0.239 0.000 1.228 409 I HN 0.488 nan 8.210 nan 0.000 0.436 410 F N 4.446 124.379 119.950 -0.028 0.000 2.361 410 F HA 0.621 5.148 4.527 0.001 0.000 0.364 410 F C 0.524 176.330 175.800 0.010 0.000 1.120 410 F CA -0.349 57.650 58.000 -0.003 0.000 1.102 410 F CB 1.694 40.700 39.000 0.011 0.000 1.183 410 F HN 0.361 nan 8.300 nan 0.000 0.476 411 T N 1.460 116.094 114.554 0.132 0.000 2.733 411 T HA 0.247 4.597 4.350 0.001 0.000 0.312 411 T C -0.191 174.626 174.700 0.194 0.000 1.590 411 T CA -0.689 61.488 62.100 0.128 0.000 1.005 411 T CB 1.231 70.139 68.868 0.067 0.000 1.528 411 T HN 0.407 nan 8.240 nan 0.000 0.496 412 N N 1.304 120.123 118.700 0.198 0.000 2.205 412 N HA 0.168 4.908 4.740 0.001 0.000 0.201 412 N C -0.726 174.951 175.510 0.279 0.000 1.128 412 N CA -0.011 53.185 53.050 0.244 0.000 0.867 412 N CB 0.487 39.060 38.487 0.144 0.000 0.996 412 N HN 0.548 nan 8.380 nan 0.000 0.503 413 D N 0.071 120.623 120.400 0.255 0.000 2.467 413 D HA 0.129 4.770 4.640 0.001 0.000 0.220 413 D C 0.509 176.999 176.300 0.317 0.000 1.103 413 D CA -0.532 53.608 54.000 0.234 0.000 0.886 413 D CB 0.149 41.029 40.800 0.134 0.000 1.025 413 D HN -0.171 nan 8.370 nan 0.000 0.514 414 F N 3.127 123.125 119.950 0.079 0.000 2.146 414 F HA 0.063 4.591 4.527 0.001 0.000 0.298 414 F C -0.608 175.309 175.800 0.194 0.000 1.096 414 F CA 0.098 58.181 58.000 0.138 0.000 1.275 414 F CB -1.487 37.603 39.000 0.150 0.000 1.008 414 F HN 0.400 nan 8.300 nan 0.000 0.480 415 P HA -0.182 nan 4.420 nan 0.000 0.216 415 P C 1.735 179.134 177.300 0.165 0.000 1.150 415 P CA 1.642 64.848 63.100 0.177 0.000 0.837 415 P CB -0.116 31.642 31.700 0.097 0.000 0.786 416 R N -0.180 120.400 120.500 0.133 0.000 2.075 416 R HA -0.048 4.293 4.340 0.001 0.000 0.232 416 R C 2.046 178.382 176.300 0.060 0.000 1.126 416 R CA 1.474 57.626 56.100 0.086 0.000 0.963 416 R CB -0.765 29.577 30.300 0.070 0.000 0.858 416 R HN 0.052 nan 8.270 nan 0.000 0.435 417 A N 0.170 123.011 122.820 0.034 0.000 1.933 417 A HA -0.153 4.167 4.320 0.001 0.000 0.218 417 A C 1.903 179.421 177.584 -0.109 0.000 1.175 417 A CA 1.072 53.051 52.037 -0.098 0.000 0.628 417 A CB -0.635 18.194 19.000 -0.286 0.000 0.814 417 A HN 0.389 nan 8.150 nan 0.000 0.444 418 F N 0.263 120.157 119.950 -0.094 0.000 2.186 418 F HA 0.011 4.539 4.527 0.000 0.000 0.299 418 F C 2.552 178.322 175.800 -0.050 0.000 1.090 418 F CA 1.230 59.186 58.000 -0.072 0.000 1.307 418 F CB -0.461 38.519 39.000 -0.033 0.000 1.019 418 F HN 0.294 nan 8.300 nan 0.000 0.489 419 G N 0.101 108.988 108.800 0.145 0.000 2.402 419 G HA2 -0.203 3.758 3.960 0.001 0.000 0.216 419 G HA3 -0.203 3.758 3.960 0.001 0.000 0.216 419 G C 1.756 176.671 174.900 0.024 0.000 1.162 419 G CA 0.954 46.101 45.100 0.078 0.000 0.777 419 G HN 0.342 nan 8.290 nan 0.000 0.539 420 I N 1.455 122.023 120.570 -0.003 0.000 2.179 420 I HA -0.172 3.998 4.170 0.001 0.000 0.242 420 I C 3.305 179.390 176.117 -0.054 0.000 1.088 420 I CA 0.946 62.230 61.300 -0.027 0.000 1.357 420 I CB -0.264 37.712 38.000 -0.040 0.000 1.051 420 I HN 0.235 nan 8.210 nan 0.000 0.409 421 A N 0.579 123.337 122.820 -0.104 0.000 1.948 421 A HA -0.248 4.072 4.320 0.001 0.000 0.220 421 A C 2.171 179.699 177.584 -0.093 0.000 1.177 421 A CA 1.829 53.777 52.037 -0.150 0.000 0.636 421 A CB -0.628 18.193 19.000 -0.298 0.000 0.815 421 A HN 0.500 nan 8.150 nan 0.000 0.449 422 E N -0.583 119.591 120.200 -0.044 0.000 2.204 422 E HA -0.189 4.162 4.350 0.001 0.000 0.194 422 E C 2.063 178.654 176.600 -0.015 0.000 0.989 422 E CA 1.153 57.544 56.400 -0.015 0.000 0.824 422 E CB -0.134 29.579 29.700 0.021 0.000 0.756 422 E HN 0.774 nan 8.360 nan 0.000 0.477 423 Q N 0.102 119.892 119.800 -0.015 0.000 2.354 423 Q HA 0.092 4.432 4.340 0.001 0.000 0.203 423 Q C 0.438 176.432 176.000 -0.011 0.000 0.933 423 Q CA 0.128 55.926 55.803 -0.008 0.000 0.901 423 Q CB 0.326 29.064 28.738 -0.001 0.000 1.007 423 Q HN 0.225 nan 8.270 nan 0.000 0.495 424 L N 2.224 123.433 121.223 -0.023 0.000 2.410 424 L HA 0.062 4.402 4.340 0.001 0.000 0.273 424 L C 0.078 176.937 176.870 -0.018 0.000 1.144 424 L CA 0.091 54.919 54.840 -0.019 0.000 0.863 424 L CB 0.521 42.559 42.059 -0.035 0.000 1.140 424 L HN 0.062 nan 8.230 nan 0.000 0.463 425 E N 3.681 123.880 120.200 -0.002 0.000 1.972 425 E HA 0.193 4.543 4.350 0.001 0.000 0.292 425 E C -0.509 176.091 176.600 -0.002 0.000 1.193 425 E CA -0.224 56.175 56.400 -0.003 0.000 1.228 425 E CB 0.239 29.943 29.700 0.007 0.000 1.167 425 E HN 0.437 nan 8.360 nan 0.000 0.479 426 V N -2.697 117.204 119.914 -0.022 0.000 3.182 426 V HA 0.695 4.815 4.120 0.001 0.000 0.308 426 V C 0.940 176.997 176.094 -0.061 0.000 1.240 426 V CA -0.598 61.685 62.300 -0.029 0.000 1.063 426 V CB 1.326 33.135 31.823 -0.023 0.000 1.076 426 V HN 0.259 nan 8.190 nan 0.000 0.446 427 G N 0.038 108.789 108.800 -0.082 0.000 2.408 427 G HA2 0.318 4.279 3.960 0.001 0.000 0.213 427 G HA3 0.318 4.279 3.960 0.001 0.000 0.213 427 G C 0.497 175.327 174.900 -0.117 0.000 1.177 427 G CA 1.011 46.042 45.100 -0.113 0.000 0.802 427 G HN 0.848 nan 8.290 nan 0.000 0.533 428 T N -0.042 114.452 114.554 -0.099 0.000 2.876 428 T HA 0.567 4.917 4.350 0.001 0.000 0.289 428 T C -1.160 173.449 174.700 -0.151 0.000 1.014 428 T CA -0.366 61.652 62.100 -0.136 0.000 0.986 428 T CB 2.782 71.599 68.868 -0.085 0.000 1.021 428 T HN -0.059 nan 8.240 nan 0.000 0.458 429 V N 3.203 122.960 119.914 -0.261 0.000 2.444 429 V HA 0.367 4.487 4.120 0.001 0.000 0.294 429 V C -0.863 175.004 176.094 -0.378 0.000 1.022 429 V CA -0.872 61.275 62.300 -0.255 0.000 0.850 429 V CB 1.220 32.882 31.823 -0.268 0.000 0.992 429 V HN 0.887 nan 8.190 nan 0.000 0.426 430 H N 4.366 123.318 119.070 -0.196 0.000 2.519 430 H HA 0.556 5.112 4.556 0.001 0.000 0.316 430 H C -0.211 174.913 175.328 -0.340 0.000 1.065 430 H CA -0.264 55.657 56.048 -0.212 0.000 1.264 430 H CB 1.218 30.894 29.762 -0.143 0.000 1.413 430 H HN 0.534 nan 8.280 nan 0.000 0.465 431 I N 3.706 124.118 120.570 -0.264 0.000 2.312 431 I HA 0.040 4.210 4.170 0.001 0.000 0.291 431 I C 0.052 175.986 176.117 -0.304 0.000 1.031 431 I CA -0.448 60.604 61.300 -0.412 0.000 1.293 431 I CB 0.580 38.202 38.000 -0.630 0.000 1.403 431 I HN 0.782 nan 8.210 nan 0.000 0.484 432 N N 3.862 122.273 118.700 -0.482 0.000 2.740 432 N HA -0.251 4.490 4.740 0.001 0.000 0.248 432 N C -0.747 174.708 175.510 -0.091 0.000 1.062 432 N CA 0.779 53.664 53.050 -0.276 0.000 0.704 432 N CB -1.094 37.444 38.487 0.086 0.000 0.968 432 N HN 0.836 nan 8.380 nan 0.000 0.547 433 N N -0.425 118.104 118.700 -0.286 0.000 2.745 433 N HA 0.205 4.945 4.740 0.001 0.000 0.256 433 N C -1.177 174.312 175.510 -0.034 0.000 1.268 433 N CA -0.890 52.162 53.050 0.003 0.000 0.887 433 N CB 1.139 39.641 38.487 0.025 0.000 1.575 433 N HN 0.184 nan 8.380 nan 0.000 0.496 434 K N -0.094 120.339 120.400 0.056 0.000 2.219 434 K HA 0.341 4.661 4.320 0.001 0.000 0.258 434 K C -0.170 176.275 176.600 -0.258 0.000 1.008 434 K CA -0.463 55.833 56.287 0.015 0.000 0.928 434 K CB 0.232 32.753 32.500 0.035 0.000 0.983 434 K HN 0.545 nan 8.250 nan 0.000 0.484 435 T N -0.299 114.156 114.554 -0.166 0.000 2.856 435 T HA 0.180 4.531 4.350 0.001 0.000 0.306 435 T C -0.229 174.340 174.700 -0.219 0.000 1.062 435 T CA -0.481 61.497 62.100 -0.204 0.000 1.083 435 T CB 0.484 69.372 68.868 0.033 0.000 0.984 435 T HN 0.842 nan 8.240 nan 0.000 0.542 436 Q N -0.164 119.555 119.800 -0.135 0.000 2.903 436 Q HA 0.277 4.617 4.340 0.001 0.000 0.277 436 Q C -0.135 175.875 176.000 0.018 0.000 0.933 436 Q CA -1.190 54.565 55.803 -0.081 0.000 0.822 436 Q CB 0.728 29.371 28.738 -0.158 0.000 1.693 436 Q HN 0.532 nan 8.270 nan 0.000 0.447 437 R N 0.658 121.060 120.500 -0.164 0.000 2.280 437 R HA 0.070 4.410 4.340 0.001 0.000 0.207 437 R C 0.681 176.881 176.300 -0.166 0.000 1.043 437 R CA 0.667 56.550 56.100 -0.362 0.000 1.006 437 R CB -0.292 29.556 30.300 -0.753 0.000 0.885 437 R HN 0.818 nan 8.270 nan 0.000 0.467 438 G N 2.756 111.489 108.800 -0.111 0.000 2.938 438 G HA2 -0.258 3.703 3.960 0.001 0.000 0.324 438 G HA3 -0.258 3.703 3.960 0.001 0.000 0.324 438 G C -0.050 174.727 174.900 -0.206 0.000 0.220 438 G CA 1.051 46.090 45.100 -0.101 0.000 1.222 438 G HN 0.359 nan 8.290 nan 0.000 0.274 439 T N 1.067 115.410 114.554 -0.351 0.000 1.377 439 T HA -0.176 4.175 4.350 0.001 0.000 0.677 439 T C 0.424 174.845 174.700 -0.466 0.000 0.963 439 T CA 0.375 62.126 62.100 -0.582 0.000 3.590 439 T CB -0.574 67.558 68.868 -1.226 0.000 2.055 439 T HN 0.738 nan 8.240 nan 0.000 0.401 440 D N 1.761 121.939 120.400 -0.371 0.000 2.392 440 D HA -0.083 4.557 4.640 0.001 0.000 0.228 440 D C 1.887 178.068 176.300 -0.199 0.000 1.003 440 D CA 0.910 54.752 54.000 -0.262 0.000 0.917 440 D CB 0.010 40.658 40.800 -0.253 0.000 0.890 440 D HN 0.826 nan 8.370 nan 0.000 0.532 441 N N 0.212 118.745 118.700 -0.278 0.000 2.415 441 N HA -0.118 4.622 4.740 0.001 0.000 0.176 441 N C 0.607 176.309 175.510 0.320 0.000 1.042 441 N CA 0.038 53.056 53.050 -0.054 0.000 0.902 441 N CB -0.301 38.108 38.487 -0.131 0.000 0.986 441 N HN -0.073 nan 8.380 nan 0.000 0.447 442 F N 3.055 123.057 119.950 0.086 0.000 2.450 442 F HA 0.378 4.906 4.527 0.001 0.000 0.339 442 F C -1.609 174.260 175.800 0.115 0.000 1.146 442 F CA -3.090 54.979 58.000 0.114 0.000 1.267 442 F CB -0.346 38.682 39.000 0.048 0.000 1.178 442 F HN -0.073 nan 8.300 nan 0.000 0.585 443 P HA 0.113 nan 4.420 nan 0.000 0.271 443 P C -1.056 176.270 177.300 0.043 0.000 1.218 443 P CA 0.043 62.972 63.100 -0.285 0.000 0.780 443 P CB 0.763 32.044 31.700 -0.699 0.000 0.901 444 F N 5.012 124.888 119.950 -0.123 0.000 2.612 444 F HA 0.554 5.081 4.527 0.001 0.000 0.332 444 F C -0.994 174.778 175.800 -0.046 0.000 1.167 444 F CA -0.780 57.193 58.000 -0.045 0.000 0.970 444 F CB 0.849 39.849 39.000 -0.001 0.000 1.234 444 F HN 0.270 nan 8.300 nan 0.000 0.453 445 L N 3.197 124.103 121.223 -0.529 0.000 2.630 445 L HA 1.129 5.470 4.340 0.001 0.000 0.258 445 L C -1.123 175.494 176.870 -0.421 0.000 1.072 445 L CA -1.080 53.502 54.840 -0.430 0.000 0.885 445 L CB 1.958 43.888 42.059 -0.216 0.000 1.502 445 L HN 0.710 nan 8.230 nan 0.000 0.406 446 G N -0.506 108.140 108.800 -0.257 0.000 2.659 446 G HA2 0.780 4.740 3.960 0.001 0.000 0.296 446 G HA3 0.780 4.740 3.960 0.001 0.000 0.296 446 G C -1.370 173.484 174.900 -0.077 0.000 1.369 446 G CA -0.268 44.736 45.100 -0.159 0.000 0.937 446 G HN 0.995 nan 8.290 nan 0.000 0.485 447 A N 0.785 123.581 122.820 -0.039 0.000 2.242 447 A HA 0.875 5.195 4.320 0.001 0.000 0.304 447 A C 1.023 178.609 177.584 0.003 0.000 1.100 447 A CA 0.317 52.343 52.037 -0.019 0.000 0.860 447 A CB 0.371 19.361 19.000 -0.015 0.000 1.168 447 A HN 1.069 nan 8.150 nan 0.000 0.503 448 K N -1.090 119.307 120.400 -0.006 0.000 1.770 448 K HA -0.220 4.101 4.320 0.001 0.000 0.116 448 K C 0.733 177.328 176.600 -0.009 0.000 1.151 448 K CA 2.104 58.383 56.287 -0.014 0.000 0.383 448 K CB -0.723 31.765 32.500 -0.020 0.000 0.607 448 K HN 0.555 nan 8.250 nan 0.000 0.907 449 K N 1.041 121.428 120.400 -0.022 0.000 2.525 449 K HA 0.119 4.439 4.320 0.001 0.000 0.192 449 K C 1.373 178.034 176.600 0.101 0.000 1.029 449 K CA 0.749 57.031 56.287 -0.009 0.000 1.029 449 K CB 0.214 32.639 32.500 -0.126 0.000 0.814 449 K HN 0.286 nan 8.250 nan 0.000 0.503 450 S N 0.227 116.003 115.700 0.128 0.000 2.603 450 S HA 0.151 4.621 4.470 0.001 0.000 0.220 450 S C 0.850 175.491 174.600 0.069 0.000 0.967 450 S CA 0.454 58.745 58.200 0.151 0.000 0.920 450 S CB 0.322 63.594 63.200 0.120 0.000 0.773 450 S HN 0.575 nan 8.310 nan 0.000 0.529 451 G N -0.083 108.746 108.800 0.048 0.000 2.356 451 G HA2 0.497 4.458 3.960 0.001 0.000 0.288 451 G HA3 0.497 4.458 3.960 0.001 0.000 0.288 451 G C -2.072 172.837 174.900 0.015 0.000 1.302 451 G CA -0.257 44.864 45.100 0.035 0.000 0.887 451 G HN 0.530 nan 8.290 nan 0.000 0.521 452 A N -1.060 121.773 122.820 0.021 0.000 2.465 452 A HA 1.147 5.467 4.320 0.001 0.000 0.292 452 A C 0.394 177.997 177.584 0.031 0.000 1.041 452 A CA 0.923 52.968 52.037 0.014 0.000 0.718 452 A CB 1.205 20.209 19.000 0.007 0.000 1.266 452 A HN 2.935 nan 8.150 nan 0.000 0.403 453 G N 0.316 109.134 108.800 0.029 0.000 2.663 453 G HA2 0.185 4.146 3.960 0.001 0.000 0.686 453 G HA3 0.185 4.146 3.960 0.001 0.000 0.686 453 G C -0.827 174.100 174.900 0.046 0.000 1.246 453 G CA -0.427 44.713 45.100 0.067 0.000 0.795 453 G HN 1.300 nan 8.290 nan 0.000 0.627 454 I N 1.862 122.476 120.570 0.073 0.000 2.330 454 I HA 0.330 4.501 4.170 0.001 0.000 0.289 454 I C 0.856 177.048 176.117 0.125 0.000 1.001 454 I CA -0.586 60.731 61.300 0.028 0.000 1.193 454 I CB 1.488 39.474 38.000 -0.022 0.000 1.345 454 I HN 0.619 nan 8.210 nan 0.000 0.461 455 Q N 3.447 123.321 119.800 0.124 0.000 2.173 455 Q HA 0.761 5.101 4.340 0.001 0.000 0.186 455 Q C 0.039 176.211 176.000 0.286 0.000 1.018 455 Q CA -0.598 55.348 55.803 0.239 0.000 1.064 455 Q CB 1.594 30.520 28.738 0.313 0.000 1.130 455 Q HN 0.863 nan 8.270 nan 0.000 0.553 456 G N -1.397 107.586 108.800 0.305 0.000 2.674 456 G HA2 -0.143 3.817 3.960 0.001 0.000 0.686 456 G HA3 -0.143 3.817 3.960 0.001 0.000 0.686 456 G C 0.220 175.313 174.900 0.321 0.000 1.195 456 G CA -0.500 44.802 45.100 0.337 0.000 0.776 456 G HN 0.384 nan 8.290 nan 0.000 0.654 457 V N 2.458 122.495 119.914 0.205 0.000 2.218 457 V HA -0.320 3.800 4.120 0.001 0.000 0.251 457 V C 3.082 179.250 176.094 0.124 0.000 1.057 457 V CA 3.194 65.595 62.300 0.168 0.000 1.022 457 V CB -0.688 31.272 31.823 0.229 0.000 0.645 457 V HN 1.014 nan 8.190 nan 0.000 0.451 458 K N -0.770 119.658 120.400 0.046 0.000 2.044 458 K HA -0.244 4.076 4.320 0.001 0.000 0.210 458 K C 2.164 178.624 176.600 -0.233 0.000 1.049 458 K CA 2.426 58.607 56.287 -0.176 0.000 0.927 458 K CB -0.411 31.855 32.500 -0.390 0.000 0.713 458 K HN 0.596 nan 8.250 nan 0.000 0.443 459 Y N 0.706 121.060 120.300 0.089 0.000 2.352 459 Y HA -0.048 4.502 4.550 0.000 0.000 0.292 459 Y C 2.611 178.557 175.900 0.076 0.000 1.136 459 Y CA 0.948 59.097 58.100 0.081 0.000 1.227 459 Y CB -0.235 38.280 38.460 0.093 0.000 0.991 459 Y HN 0.064 nan 8.280 nan 0.000 0.545 460 S N 0.148 115.973 115.700 0.209 0.000 2.402 460 S HA -0.101 4.370 4.470 0.001 0.000 0.229 460 S C 1.974 176.598 174.600 0.040 0.000 1.021 460 S CA 1.108 59.386 58.200 0.129 0.000 0.974 460 S CB -0.385 62.885 63.200 0.118 0.000 0.800 460 S HN 0.386 nan 8.310 nan 0.000 0.484 461 I N 1.474 122.062 120.570 0.030 0.000 2.252 461 I HA -0.154 4.016 4.170 0.001 0.000 0.245 461 I C 2.406 178.520 176.117 -0.005 0.000 1.102 461 I CA 1.166 62.465 61.300 -0.001 0.000 1.385 461 I CB -0.398 37.599 38.000 -0.005 0.000 1.064 461 I HN 0.295 nan 8.210 nan 0.000 0.414 462 E N 1.167 121.373 120.200 0.010 0.000 2.110 462 E HA -0.200 4.150 4.350 0.001 0.000 0.193 462 E C 2.355 178.989 176.600 0.056 0.000 0.988 462 E CA 1.282 57.699 56.400 0.027 0.000 0.804 462 E CB -0.191 29.531 29.700 0.037 0.000 0.745 462 E HN 0.509 nan 8.360 nan 0.000 0.458 463 A N 1.146 124.015 122.820 0.081 0.000 1.902 463 A HA -0.116 4.205 4.320 0.001 0.000 0.217 463 A C 1.948 179.551 177.584 0.032 0.000 1.181 463 A CA 1.167 53.285 52.037 0.135 0.000 0.623 463 A CB -0.300 18.828 19.000 0.212 0.000 0.818 463 A HN 0.139 nan 8.150 nan 0.000 0.443 464 M N 1.055 120.531 119.600 -0.206 0.000 2.652 464 M HA 0.094 4.575 4.480 0.001 0.000 0.226 464 M C -0.130 176.080 176.300 -0.149 0.000 1.244 464 M CA 0.335 55.376 55.300 -0.432 0.000 0.986 464 M CB -0.363 31.880 32.600 -0.596 0.000 1.666 464 M HN 0.526 nan 8.290 nan 0.000 0.460 465 T N -4.352 110.183 114.554 -0.032 0.000 2.896 465 T HA 0.601 4.951 4.350 0.001 0.000 0.297 465 T C -0.390 174.337 174.700 0.046 0.000 1.108 465 T CA -0.758 61.351 62.100 0.014 0.000 1.004 465 T CB 2.824 71.705 68.868 0.022 0.000 1.159 465 T HN 0.008 nan 8.240 nan 0.000 0.499 466 T N -0.426 114.156 114.554 0.046 0.000 2.762 466 T HA 0.761 5.111 4.350 0.001 0.000 0.272 466 T C -1.231 173.492 174.700 0.039 0.000 0.982 466 T CA -0.582 61.547 62.100 0.049 0.000 1.013 466 T CB 1.654 70.552 68.868 0.050 0.000 1.309 466 T HN 0.675 nan 8.240 nan 0.000 0.572 467 V N 1.458 121.392 119.914 0.034 0.000 2.864 467 V HA 0.802 4.923 4.120 0.001 0.000 0.314 467 V C -1.171 174.939 176.094 0.026 0.000 1.073 467 V CA -0.728 61.589 62.300 0.029 0.000 0.956 467 V CB 2.166 34.004 31.823 0.024 0.000 1.023 467 V HN 0.847 nan 8.190 nan 0.000 0.435 468 K N 2.286 122.701 120.400 0.026 0.000 2.545 468 K HA 0.551 4.871 4.320 0.001 0.000 0.252 468 K C -0.921 175.695 176.600 0.027 0.000 0.948 468 K CA 0.043 56.345 56.287 0.024 0.000 0.827 468 K CB 1.722 34.236 32.500 0.025 0.000 1.128 468 K HN 0.606 nan 8.250 nan 0.000 0.429 469 S N 3.501 119.216 115.700 0.024 0.000 2.433 469 S HA 0.559 5.030 4.470 0.001 0.000 0.310 469 S C -1.057 173.567 174.600 0.040 0.000 1.097 469 S CA -0.581 57.636 58.200 0.028 0.000 1.103 469 S CB 0.600 63.809 63.200 0.015 0.000 0.992 469 S HN 0.326 nan 8.310 nan 0.000 0.469 470 V N 6.379 126.332 119.914 0.064 0.000 2.357 470 V HA 0.475 4.596 4.120 0.001 0.000 0.284 470 V C -0.372 175.811 176.094 0.148 0.000 1.018 470 V CA -0.618 61.741 62.300 0.098 0.000 0.841 470 V CB 1.474 33.360 31.823 0.105 0.000 0.991 470 V HN 0.726 nan 8.190 nan 0.000 0.437 471 V N 6.699 126.692 119.914 0.133 0.000 2.459 471 V HA 0.720 4.840 4.120 0.001 0.000 0.295 471 V C -0.427 175.792 176.094 0.208 0.000 1.029 471 V CA -0.506 61.856 62.300 0.104 0.000 0.874 471 V CB 1.306 33.145 31.823 0.027 0.000 0.985 471 V HN 0.826 nan 8.190 nan 0.000 0.438 472 F N 1.246 121.196 119.950 -0.001 0.000 2.686 472 F HA 0.762 5.289 4.527 0.001 0.000 0.311 472 F C -1.239 174.563 175.800 0.003 0.000 1.128 472 F CA -1.226 56.774 58.000 0.001 0.000 0.946 472 F CB 1.453 40.453 39.000 0.001 0.000 1.336 472 F HN 0.325 nan 8.300 nan 0.000 0.457 473 D N 2.369 122.818 120.400 0.082 0.000 2.168 473 D HA 0.479 5.120 4.640 0.001 0.000 0.246 473 D C -0.067 176.282 176.300 0.083 0.000 1.050 473 D CA -0.014 53.977 54.000 -0.014 0.000 0.857 473 D CB 2.346 43.162 40.800 0.027 0.000 1.169 473 D HN 0.561 nan 8.370 nan 0.000 0.453 474 I N 1.770 122.333 120.570 -0.012 0.000 2.519 474 I HA 0.164 4.334 4.170 0.001 0.000 0.287 474 I C 1.037 177.187 176.117 0.056 0.000 1.047 474 I CA -0.180 61.158 61.300 0.062 0.000 1.381 474 I CB 0.768 38.770 38.000 0.005 0.000 1.417 474 I HN -0.002 nan 8.210 nan 0.000 0.540 475 K N 0.000 120.443 120.400 0.072 0.000 2.780 475 K HA 0.000 4.320 4.320 0.001 0.000 0.191 475 K CA 0.000 56.316 56.287 0.048 0.000 0.838 475 K CB 0.000 32.530 32.500 0.050 0.000 1.064 475 K HN 0.000 nan 8.250 nan 0.000 0.543