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_B DATA FIRST_RESID 2 DATA SEQUENCE TKQYKNYVNG EWKLSENEIK IYEPASGAEL GSVPAMSTEE VDYVYASAKK DATA SEQUENCE AQPAWRALSY IERAAYLHKV ADILMRDKEK IGAILSKEVA KGYKSAVSEV DATA SEQUENCE VRTAEIINYA AEEGLRMEGE VLEGGSFEAA SKKKIAVVRR EPVGLVLAIS DATA SEQUENCE PFNYPVNLAG SKIAPALIAG NVIAFKPPTQ GSISGLLLAE AFAEAGLPAG DATA SEQUENCE VFNTITGRGS EIGDYIVEHQ AVNFINFTGS TGIGERIGKM AGMRPIMLEL DATA SEQUENCE GGKDSAIVLE DADLELTAKN IIAGAFGYSG QRCTAVKRVL VMESVADELV DATA SEQUENCE EKIREKVLAL TIGNPEDDAD ITPLIDTKSA DYVEGLINDA NDKGATALTE DATA SEQUENCE IKREGNLICP ILFDKVTTDM RLAWEEPFGP VLPIIRVTSV EEAIEISNKS DATA SEQUENCE EYGLQASIFT NDFPRAFGIA EQLEVGTVHI NNKTQRGTDN FPFLGAKKSG DATA SEQUENCE AGIQGVKYSI EAMTTVKSVV FDIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.680 174.700 -0.034 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 1.969 122.349 120.400 -0.033 0.000 2.166 3 K HA 0.239 4.349 4.320 -0.351 0.000 0.273 3 K C -0.048 176.494 176.600 -0.096 0.000 1.095 3 K CA 0.256 56.489 56.287 -0.090 0.000 0.985 3 K CB -0.453 32.018 32.500 -0.049 0.000 1.172 3 K HN 0.572 nan 8.250 nan 0.000 0.401 4 Q N 3.727 123.447 119.800 -0.133 0.000 2.314 4 Q HA 0.151 4.281 4.340 -0.351 0.000 0.257 4 Q C -0.819 175.088 176.000 -0.155 0.000 0.975 4 Q CA -0.514 55.249 55.803 -0.068 0.000 0.933 4 Q CB 0.617 29.335 28.738 -0.034 0.000 1.195 4 Q HN 0.475 nan 8.270 nan 0.000 0.426 5 Y N 1.471 121.765 120.300 -0.009 0.000 2.307 5 Y HA 0.277 4.614 4.550 -0.354 0.000 0.324 5 Y C 0.363 176.300 175.900 0.061 0.000 1.238 5 Y CA -0.147 57.957 58.100 0.007 0.000 1.280 5 Y CB 0.962 39.434 38.460 0.020 0.000 1.248 5 Y HN 0.334 nan 8.280 nan 0.000 0.508 6 K N 1.376 121.936 120.400 0.267 0.000 2.340 6 K HA 0.376 4.485 4.320 -0.351 0.000 0.244 6 K C -0.969 175.926 176.600 0.491 0.000 0.973 6 K CA -1.209 55.276 56.287 0.329 0.000 0.828 6 K CB 1.364 34.078 32.500 0.357 0.000 1.226 6 K HN 0.532 nan 8.250 nan 0.000 0.437 7 N N 1.007 119.919 118.700 0.353 0.000 2.524 7 N HA 0.106 4.636 4.740 -0.351 0.000 0.283 7 N C -1.258 174.391 175.510 0.232 0.000 1.142 7 N CA -0.187 53.024 53.050 0.268 0.000 0.984 7 N CB 0.683 39.227 38.487 0.095 0.000 1.155 7 N HN 0.435 nan 8.380 nan 0.000 0.467 8 Y N 1.931 122.146 120.300 -0.142 0.000 2.454 8 Y HA 0.324 4.665 4.550 -0.349 0.000 0.345 8 Y C -0.808 174.907 175.900 -0.309 0.000 0.970 8 Y CA -0.537 57.244 58.100 -0.531 0.000 1.204 8 Y CB 0.304 38.324 38.460 -0.733 0.000 1.122 8 Y HN 0.089 nan 8.280 nan 0.000 0.514 9 V N 5.955 125.556 119.914 -0.522 0.000 2.483 9 V HA 0.214 4.124 4.120 -0.351 0.000 0.297 9 V C 0.015 175.838 176.094 -0.452 0.000 1.027 9 V CA -1.358 60.707 62.300 -0.393 0.000 0.855 9 V CB 1.425 33.176 31.823 -0.120 0.000 0.995 9 V HN 0.815 nan 8.190 nan 0.000 0.424 10 N N 3.707 122.124 118.700 -0.471 0.000 2.714 10 N HA -0.203 4.326 4.740 -0.351 0.000 0.252 10 N C 1.062 176.333 175.510 -0.397 0.000 1.014 10 N CA 1.833 54.657 53.050 -0.376 0.000 0.735 10 N CB -0.963 37.370 38.487 -0.256 0.000 0.924 10 N HN 1.750 nan 8.380 nan 0.000 0.540 11 G N -1.469 106.903 108.800 -0.713 0.000 2.148 11 G HA2 -0.282 3.468 3.960 -0.351 0.000 0.254 11 G HA3 -0.282 3.468 3.960 -0.351 0.000 0.254 11 G C -0.456 174.206 174.900 -0.397 0.000 0.981 11 G CA 0.682 45.463 45.100 -0.531 0.000 0.670 11 G HN 0.592 nan 8.290 nan 0.000 0.528 12 E N -1.336 118.538 120.200 -0.543 0.000 2.317 12 E HA 0.504 4.644 4.350 -0.351 0.000 0.270 12 E C -0.904 175.555 176.600 -0.236 0.000 0.885 12 E CA -0.959 55.313 56.400 -0.213 0.000 0.760 12 E CB 1.139 30.796 29.700 -0.072 0.000 1.227 12 E HN 0.254 nan 8.360 nan 0.000 0.434 13 W N 1.683 123.071 121.300 0.147 0.000 2.338 13 W HA 0.346 4.797 4.660 -0.348 0.000 0.307 13 W C 0.410 176.979 176.519 0.083 0.000 1.167 13 W CA -0.396 57.051 57.345 0.170 0.000 1.208 13 W CB 1.012 30.575 29.460 0.173 0.000 1.228 13 W HN 0.041 nan 8.180 nan 0.000 0.499 14 K N 3.736 124.299 120.400 0.271 0.000 2.427 14 K HA 0.558 4.668 4.320 -0.351 0.000 0.252 14 K C -0.784 175.897 176.600 0.135 0.000 0.931 14 K CA -0.925 55.451 56.287 0.149 0.000 0.793 14 K CB 2.232 34.770 32.500 0.064 0.000 1.211 14 K HN 0.307 nan 8.250 nan 0.000 0.426 15 L N 0.932 122.209 121.223 0.091 0.000 2.387 15 L HA 0.445 4.575 4.340 -0.351 0.000 0.266 15 L C 0.113 177.004 176.870 0.034 0.000 1.059 15 L CA -0.466 54.414 54.840 0.067 0.000 0.801 15 L CB 1.858 43.945 42.059 0.047 0.000 1.223 15 L HN 0.618 nan 8.230 nan 0.000 0.456 16 S N -0.848 114.867 115.700 0.025 0.000 2.726 16 S HA 0.170 4.430 4.470 -0.351 0.000 0.308 16 S C 0.677 175.277 174.600 -0.000 0.000 1.115 16 S CA -0.668 57.534 58.200 0.003 0.000 0.965 16 S CB 1.881 65.081 63.200 -0.000 0.000 1.145 16 S HN 0.674 nan 8.310 nan 0.000 0.532 17 E N 0.559 120.753 120.200 -0.010 0.000 2.150 17 E HA -0.091 4.048 4.350 -0.351 0.000 0.193 17 E C -0.213 176.385 176.600 -0.004 0.000 0.985 17 E CA 0.861 57.255 56.400 -0.010 0.000 0.814 17 E CB 0.137 29.827 29.700 -0.017 0.000 0.752 17 E HN 0.392 nan 8.360 nan 0.000 0.466 18 N N 0.645 119.343 118.700 -0.004 0.000 2.404 18 N HA 0.184 4.714 4.740 -0.351 0.000 0.297 18 N C -0.742 174.773 175.510 0.008 0.000 1.163 18 N CA -0.324 52.727 53.050 0.001 0.000 0.864 18 N CB 1.765 40.251 38.487 -0.003 0.000 1.247 18 N HN 0.175 nan 8.380 nan 0.000 0.510 19 E N -0.307 119.900 120.200 0.013 0.000 2.456 19 E HA 0.648 4.788 4.350 -0.351 0.000 0.276 19 E C -1.228 175.383 176.600 0.019 0.000 0.981 19 E CA -0.778 55.633 56.400 0.019 0.000 0.814 19 E CB 1.590 31.305 29.700 0.024 0.000 1.382 19 E HN 0.374 nan 8.360 nan 0.000 0.459 20 I N 0.986 121.567 120.570 0.019 0.000 2.447 20 I HA 0.336 4.295 4.170 -0.351 0.000 0.287 20 I C -0.522 175.595 176.117 0.000 0.000 1.023 20 I CA -0.995 60.316 61.300 0.019 0.000 1.083 20 I CB 1.939 39.950 38.000 0.018 0.000 1.245 20 I HN 0.328 nan 8.210 nan 0.000 0.434 21 K N 6.100 126.496 120.400 -0.007 0.000 2.249 21 K HA 0.536 4.646 4.320 -0.351 0.000 0.280 21 K C -0.740 175.744 176.600 -0.193 0.000 1.033 21 K CA -0.543 55.672 56.287 -0.121 0.000 0.946 21 K CB 1.427 33.844 32.500 -0.138 0.000 1.005 21 K HN 0.373 nan 8.250 nan 0.000 0.469 22 I N 3.675 124.062 120.570 -0.305 0.000 2.441 22 I HA 0.294 4.254 4.170 -0.351 0.000 0.295 22 I C -0.361 175.502 176.117 -0.423 0.000 0.994 22 I CA -0.737 60.429 61.300 -0.222 0.000 1.144 22 I CB 0.731 38.664 38.000 -0.112 0.000 1.314 22 I HN 0.514 nan 8.210 nan 0.000 0.445 23 Y N 2.634 122.942 120.300 0.014 0.000 2.587 23 Y HA 0.384 4.723 4.550 -0.353 0.000 0.337 23 Y C 0.428 176.338 175.900 0.017 0.000 1.065 23 Y CA -0.969 57.141 58.100 0.017 0.000 1.126 23 Y CB 1.119 39.587 38.460 0.013 0.000 1.279 23 Y HN 0.434 nan 8.280 nan 0.000 0.489 24 E N 2.718 123.026 120.200 0.181 0.000 2.194 24 E HA 0.146 4.286 4.350 -0.351 0.000 0.284 24 E C -1.973 174.689 176.600 0.105 0.000 1.035 24 E CA -1.665 54.803 56.400 0.114 0.000 0.836 24 E CB 0.931 30.686 29.700 0.091 0.000 1.070 24 E HN 0.390 nan 8.360 nan 0.000 0.401 25 P HA -0.215 nan 4.420 nan 0.000 0.218 25 P C 0.719 178.049 177.300 0.050 0.000 1.146 25 P CA 1.129 64.264 63.100 0.058 0.000 0.813 25 P CB 0.329 32.061 31.700 0.053 0.000 0.778 26 A N -0.855 122.001 122.820 0.059 0.000 1.956 26 A HA -0.002 4.108 4.320 -0.351 0.000 0.212 26 A C 2.142 179.751 177.584 0.042 0.000 1.188 26 A CA 1.575 53.642 52.037 0.049 0.000 0.675 26 A CB -0.766 18.268 19.000 0.056 0.000 0.845 26 A HN 0.298 nan 8.150 nan 0.000 0.455 27 S N -3.216 112.514 115.700 0.051 0.000 2.520 27 S HA 0.419 4.678 4.470 -0.351 0.000 0.219 27 S C 1.465 176.095 174.600 0.050 0.000 1.028 27 S CA 1.198 59.425 58.200 0.046 0.000 0.921 27 S CB 0.299 63.527 63.200 0.048 0.000 0.844 27 S HN 1.843 nan 8.310 nan 0.000 0.495 28 G N 1.392 110.233 108.800 0.069 0.000 2.205 28 G HA2 -0.148 3.601 3.960 -0.351 0.000 0.261 28 G HA3 -0.148 3.601 3.960 -0.351 0.000 0.261 28 G C 0.355 175.352 174.900 0.162 0.000 0.980 28 G CA 0.038 45.178 45.100 0.067 0.000 0.632 28 G HN 1.378 nan 8.290 nan 0.000 0.533 29 A N 0.233 123.148 122.820 0.157 0.000 2.425 29 A HA 0.561 4.671 4.320 -0.351 0.000 0.249 29 A C 0.559 178.281 177.584 0.230 0.000 1.084 29 A CA 0.622 52.764 52.037 0.176 0.000 0.781 29 A CB 0.335 19.394 19.000 0.098 0.000 1.019 29 A HN 0.632 nan 8.150 nan 0.000 0.490 30 E N 1.659 121.975 120.200 0.195 0.000 2.344 30 E HA 0.191 4.331 4.350 -0.351 0.000 0.270 30 E C 0.150 176.707 176.600 -0.072 0.000 1.021 30 E CA -0.211 56.137 56.400 -0.086 0.000 0.887 30 E CB 0.455 30.086 29.700 -0.115 0.000 0.997 30 E HN 0.715 nan 8.360 nan 0.000 0.429 31 L N 3.387 124.534 121.223 -0.128 0.000 2.408 31 L HA 0.296 4.425 4.340 -0.351 0.000 0.215 31 L C 0.958 177.833 176.870 0.008 0.000 1.081 31 L CA 0.845 55.663 54.840 -0.037 0.000 0.840 31 L CB 0.255 42.290 42.059 -0.039 0.000 1.002 31 L HN 0.837 nan 8.230 nan 0.000 0.468 32 G N -0.841 107.932 108.800 -0.046 0.000 2.356 32 G HA2 0.117 3.866 3.960 -0.351 0.000 0.266 32 G HA3 0.117 3.866 3.960 -0.351 0.000 0.266 32 G C -1.402 173.502 174.900 0.007 0.000 1.312 32 G CA 0.031 45.169 45.100 0.062 0.000 0.922 32 G HN 0.148 nan 8.290 nan 0.000 0.480 33 S N -1.618 114.157 115.700 0.124 0.000 2.588 33 S HA 0.897 5.157 4.470 -0.351 0.000 0.275 33 S C -0.575 174.110 174.600 0.141 0.000 1.130 33 S CA 0.031 58.271 58.200 0.067 0.000 0.855 33 S CB 1.597 64.817 63.200 0.033 0.000 1.116 33 S HN 2.293 nan 8.310 nan 0.000 0.472 34 V N -2.335 117.621 119.914 0.070 0.000 2.914 34 V HA 0.815 4.725 4.120 -0.351 0.000 0.314 34 V C -3.271 172.858 176.094 0.058 0.000 1.084 34 V CA -2.931 59.418 62.300 0.082 0.000 0.963 34 V CB 1.096 32.934 31.823 0.025 0.000 1.025 34 V HN 0.731 nan 8.190 nan 0.000 0.432 35 P HA 0.362 nan 4.420 nan 0.000 0.269 35 P C -0.544 176.766 177.300 0.017 0.000 1.209 35 P CA 0.197 63.322 63.100 0.041 0.000 0.776 35 P CB 0.707 32.438 31.700 0.051 0.000 0.876 36 A N 4.016 126.840 122.820 0.007 0.000 2.801 36 A HA 0.368 4.477 4.320 -0.351 0.000 0.344 36 A C 0.301 177.875 177.584 -0.017 0.000 1.322 36 A CA -0.550 51.485 52.037 -0.004 0.000 0.913 36 A CB -0.725 18.275 19.000 -0.001 0.000 1.140 36 A HN 0.466 nan 8.150 nan 0.000 0.487 37 M N 1.712 121.297 119.600 -0.025 0.000 2.247 37 M HA 0.070 4.340 4.480 -0.351 0.000 0.318 37 M C 1.057 177.321 176.300 -0.059 0.000 1.054 37 M CA 0.544 55.819 55.300 -0.042 0.000 1.117 37 M CB 0.576 33.144 32.600 -0.053 0.000 1.515 37 M HN 0.784 nan 8.290 nan 0.000 0.442 38 S N -0.180 115.475 115.700 -0.075 0.000 2.690 38 S HA 0.341 4.600 4.470 -0.351 0.000 0.291 38 S C 1.049 175.557 174.600 -0.155 0.000 1.138 38 S CA -0.282 57.855 58.200 -0.105 0.000 1.013 38 S CB 1.385 64.531 63.200 -0.090 0.000 1.053 38 S HN 0.820 nan 8.310 nan 0.000 0.539 39 T N -1.136 113.262 114.554 -0.260 0.000 2.881 39 T HA -0.102 4.038 4.350 -0.351 0.000 0.270 39 T C 1.129 175.689 174.700 -0.232 0.000 1.068 39 T CA 1.497 63.312 62.100 -0.474 0.000 1.131 39 T CB -0.655 67.636 68.868 -0.961 0.000 0.871 39 T HN 0.649 nan 8.240 nan 0.000 0.479 40 E N 1.416 121.534 120.200 -0.136 0.000 2.107 40 E HA -0.008 4.131 4.350 -0.351 0.000 0.191 40 E C 2.316 178.908 176.600 -0.013 0.000 0.982 40 E CA 1.061 57.437 56.400 -0.040 0.000 0.809 40 E CB -0.217 29.457 29.700 -0.044 0.000 0.756 40 E HN 0.699 nan 8.360 nan 0.000 0.459 41 E N -0.095 120.077 120.200 -0.048 0.000 2.150 41 E HA -0.108 4.031 4.350 -0.351 0.000 0.193 41 E C 1.890 178.459 176.600 -0.052 0.000 0.985 41 E CA 0.753 57.136 56.400 -0.030 0.000 0.814 41 E CB 0.142 29.812 29.700 -0.049 0.000 0.752 41 E HN 0.069 nan 8.360 nan 0.000 0.466 42 V N 1.782 121.630 119.914 -0.109 0.000 2.453 42 V HA -0.210 3.700 4.120 -0.351 0.000 0.247 42 V C 1.573 177.461 176.094 -0.344 0.000 1.048 42 V CA 1.682 63.823 62.300 -0.265 0.000 1.049 42 V CB -0.322 31.407 31.823 -0.157 0.000 0.672 42 V HN 0.197 nan 8.190 nan 0.000 0.457 43 D N -0.873 119.502 120.400 -0.040 0.000 2.144 43 D HA -0.202 4.227 4.640 -0.351 0.000 0.199 43 D C 1.913 178.240 176.300 0.044 0.000 0.984 43 D CA 1.397 55.446 54.000 0.083 0.000 0.834 43 D CB -0.207 40.726 40.800 0.221 0.000 0.955 43 D HN 0.557 nan 8.370 nan 0.000 0.465 44 Y N 1.339 121.589 120.300 -0.084 0.000 2.242 44 Y HA -0.155 4.184 4.550 -0.351 0.000 0.291 44 Y C 2.185 178.019 175.900 -0.111 0.000 1.137 44 Y CA 0.742 58.795 58.100 -0.078 0.000 1.181 44 Y CB -0.262 38.150 38.460 -0.080 0.000 0.989 44 Y HN -0.220 nan 8.280 nan 0.000 0.527 45 V N -0.615 119.169 119.914 -0.216 0.000 2.295 45 V HA -0.328 3.582 4.120 -0.351 0.000 0.246 45 V C 2.083 178.063 176.094 -0.190 0.000 1.049 45 V CA 2.096 64.224 62.300 -0.286 0.000 1.024 45 V CB -0.986 30.654 31.823 -0.305 0.000 0.648 45 V HN 0.353 nan 8.190 nan 0.000 0.447 46 Y N 0.673 120.829 120.300 -0.239 0.000 2.181 46 Y HA -0.094 4.245 4.550 -0.351 0.000 0.288 46 Y C 2.570 178.348 175.900 -0.203 0.000 1.146 46 Y CA 0.678 58.630 58.100 -0.246 0.000 1.164 46 Y CB -1.477 36.760 38.460 -0.371 0.000 0.982 46 Y HN 0.210 nan 8.280 nan 0.000 0.515 47 A N -0.532 122.270 122.820 -0.030 0.000 1.902 47 A HA -0.169 3.940 4.320 -0.351 0.000 0.217 47 A C 2.506 179.989 177.584 -0.167 0.000 1.181 47 A CA 2.013 54.008 52.037 -0.070 0.000 0.623 47 A CB -0.950 18.019 19.000 -0.051 0.000 0.818 47 A HN 0.396 nan 8.150 nan 0.000 0.443 48 S N -0.025 115.478 115.700 -0.328 0.000 2.368 48 S HA -0.019 4.240 4.470 -0.351 0.000 0.225 48 S C 2.291 176.760 174.600 -0.218 0.000 1.030 48 S CA 1.154 59.144 58.200 -0.350 0.000 0.999 48 S CB -0.453 62.423 63.200 -0.539 0.000 0.844 48 S HN 0.794 nan 8.310 nan 0.000 0.459 49 A N 2.156 124.868 122.820 -0.180 0.000 1.898 49 A HA -0.086 4.023 4.320 -0.351 0.000 0.216 49 A C 2.049 179.574 177.584 -0.098 0.000 1.181 49 A CA 1.152 53.105 52.037 -0.140 0.000 0.620 49 A CB -0.317 18.619 19.000 -0.107 0.000 0.819 49 A HN 0.240 nan 8.150 nan 0.000 0.442 50 K N 0.072 120.427 120.400 -0.076 0.000 2.148 50 K HA -0.113 3.996 4.320 -0.351 0.000 0.204 50 K C 1.893 178.470 176.600 -0.038 0.000 1.050 50 K CA 1.536 57.794 56.287 -0.048 0.000 0.942 50 K CB -0.308 32.172 32.500 -0.033 0.000 0.724 50 K HN 0.608 nan 8.250 nan 0.000 0.446 51 K N 0.724 121.090 120.400 -0.056 0.000 2.097 51 K HA -0.023 4.087 4.320 -0.351 0.000 0.205 51 K C 1.860 178.441 176.600 -0.033 0.000 1.050 51 K CA 1.093 57.354 56.287 -0.044 0.000 0.938 51 K CB 0.035 32.496 32.500 -0.064 0.000 0.718 51 K HN 0.079 nan 8.250 nan 0.000 0.442 52 A N 0.556 123.345 122.820 -0.052 0.000 2.132 52 A HA -0.059 4.051 4.320 -0.351 0.000 0.213 52 A C 1.951 179.552 177.584 0.028 0.000 1.154 52 A CA 0.345 52.363 52.037 -0.032 0.000 0.753 52 A CB -0.230 18.713 19.000 -0.095 0.000 0.826 52 A HN 0.320 nan 8.150 nan 0.000 0.469 53 Q N 0.435 120.249 119.800 0.024 0.000 2.045 53 Q HA -0.165 3.965 4.340 -0.351 0.000 0.206 53 Q C -0.669 175.406 176.000 0.125 0.000 0.991 53 Q CA 2.410 58.267 55.803 0.090 0.000 0.851 53 Q CB -1.254 27.512 28.738 0.047 0.000 0.911 53 Q HN 0.424 nan 8.270 nan 0.000 0.418 54 P HA -0.146 nan 4.420 nan 0.000 0.215 54 P C 0.839 178.176 177.300 0.062 0.000 1.157 54 P CA 2.316 65.447 63.100 0.050 0.000 0.874 54 P CB -0.343 31.374 31.700 0.030 0.000 0.790 55 A N -1.596 121.275 122.820 0.085 0.000 2.015 55 A HA -0.163 3.946 4.320 -0.351 0.000 0.219 55 A C 2.179 179.857 177.584 0.156 0.000 1.163 55 A CA 0.882 52.977 52.037 0.096 0.000 0.646 55 A CB -1.766 17.291 19.000 0.095 0.000 0.806 55 A HN 0.331 nan 8.150 nan 0.000 0.448 56 W N 0.694 121.977 121.300 -0.027 0.000 2.409 56 W HA -0.118 4.332 4.660 -0.351 0.000 0.299 56 W C 2.279 178.768 176.519 -0.050 0.000 1.203 56 W CA 1.320 58.647 57.345 -0.030 0.000 1.298 56 W CB -0.181 29.257 29.460 -0.036 0.000 1.127 56 W HN 0.375 nan 8.180 nan 0.000 0.528 57 R N 0.977 121.472 120.500 -0.008 0.000 2.120 57 R HA -0.134 3.996 4.340 -0.351 0.000 0.234 57 R C 2.151 178.333 176.300 -0.197 0.000 1.123 57 R CA 1.601 57.608 56.100 -0.155 0.000 0.975 57 R CB -0.574 29.698 30.300 -0.047 0.000 0.866 57 R HN 0.104 nan 8.270 nan 0.000 0.446 58 A N 1.139 123.892 122.820 -0.112 0.000 2.119 58 A HA 0.082 4.192 4.320 -0.351 0.000 0.217 58 A C 1.080 178.582 177.584 -0.138 0.000 1.153 58 A CA 0.339 52.316 52.037 -0.100 0.000 0.692 58 A CB -0.197 18.781 19.000 -0.038 0.000 0.799 58 A HN 0.229 nan 8.150 nan 0.000 0.458 59 L N 0.804 121.909 121.223 -0.197 0.000 2.472 59 L HA 0.183 4.313 4.340 -0.351 0.000 0.260 59 L C 1.090 177.791 176.870 -0.282 0.000 1.209 59 L CA -0.335 54.379 54.840 -0.210 0.000 0.817 59 L CB 0.689 42.590 42.059 -0.264 0.000 1.106 59 L HN 0.404 nan 8.230 nan 0.000 0.479 60 S N -0.528 115.049 115.700 -0.205 0.000 2.632 60 S HA 0.150 4.410 4.470 -0.351 0.000 0.267 60 S C 0.800 175.266 174.600 -0.223 0.000 1.276 60 S CA -0.521 57.569 58.200 -0.184 0.000 0.998 60 S CB 0.522 63.680 63.200 -0.071 0.000 0.953 60 S HN 0.424 nan 8.310 nan 0.000 0.547 61 Y N 0.484 120.708 120.300 -0.126 0.000 2.165 61 Y HA -0.103 4.237 4.550 -0.351 0.000 0.286 61 Y C 2.257 178.094 175.900 -0.105 0.000 1.155 61 Y CA 1.435 59.460 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 0.487 121.103 120.570 0.076 0.000 2.264 62 I HA -0.293 3.666 4.170 -0.351 0.000 0.248 62 I C 1.975 178.084 176.117 -0.012 0.000 1.111 62 I CA 1.749 63.066 61.300 0.029 0.000 1.382 62 I CB -0.377 37.633 38.000 0.016 0.000 1.060 62 I HN 0.245 nan 8.210 nan 0.000 0.418 63 E N -0.224 119.944 120.200 -0.053 0.000 2.107 63 E HA -0.169 3.970 4.350 -0.351 0.000 0.191 63 E C 2.321 178.902 176.600 -0.032 0.000 0.982 63 E CA 0.791 57.141 56.400 -0.084 0.000 0.809 63 E CB -0.154 29.495 29.700 -0.086 0.000 0.756 63 E HN 0.485 nan 8.360 nan 0.000 0.459 64 R N 0.397 120.852 120.500 -0.074 0.000 2.115 64 R HA -0.025 4.104 4.340 -0.351 0.000 0.230 64 R C 2.285 178.647 176.300 0.105 0.000 1.111 64 R CA 0.953 57.034 56.100 -0.031 0.000 0.976 64 R CB -0.151 29.936 30.300 -0.355 0.000 0.870 64 R HN 0.083 nan 8.270 nan 0.000 0.445 65 A N 1.192 124.025 122.820 0.022 0.000 1.929 65 A HA -0.023 4.087 4.320 -0.351 0.000 0.216 65 A C 2.345 179.894 177.584 -0.059 0.000 1.176 65 A CA 1.393 53.393 52.037 -0.062 0.000 0.628 65 A CB -0.431 18.543 19.000 -0.045 0.000 0.816 65 A HN 0.353 nan 8.150 nan 0.000 0.444 66 A N -1.238 121.607 122.820 0.042 0.000 1.902 66 A HA -0.090 4.020 4.320 -0.351 0.000 0.217 66 A C 2.074 179.698 177.584 0.066 0.000 1.181 66 A CA 1.612 53.687 52.037 0.062 0.000 0.623 66 A CB -0.795 18.171 19.000 -0.058 0.000 0.818 66 A HN 0.534 nan 8.150 nan 0.000 0.443 67 Y N 0.111 120.459 120.300 0.081 0.000 2.114 67 Y HA -0.161 4.179 4.550 -0.351 0.000 0.284 67 Y C 2.274 178.197 175.900 0.037 0.000 1.143 67 Y CA 1.577 59.738 58.100 0.102 0.000 1.135 67 Y CB -0.605 37.993 38.460 0.231 0.000 0.980 67 Y HN 0.189 nan 8.280 nan 0.000 0.499 68 L N -1.255 120.081 121.223 0.189 0.000 2.131 68 L HA -0.271 3.858 4.340 -0.351 0.000 0.210 68 L C 2.365 179.210 176.870 -0.041 0.000 1.092 68 L CA 1.199 56.053 54.840 0.022 0.000 0.759 68 L CB -0.643 41.406 42.059 -0.017 0.000 0.903 68 L HN 0.350 nan 8.230 nan 0.000 0.435 69 H N -0.039 119.049 119.070 0.030 0.000 2.389 69 H HA -0.145 4.201 4.556 -0.351 0.000 0.299 69 H C 2.220 177.531 175.328 -0.029 0.000 1.081 69 H CA 1.216 57.261 56.048 -0.006 0.000 1.345 69 H CB 0.084 29.842 29.762 -0.006 0.000 1.393 69 H HN 0.285 nan 8.280 nan 0.000 0.520 70 K N 0.665 121.126 120.400 0.102 0.000 2.097 70 K HA -0.066 4.043 4.320 -0.351 0.000 0.205 70 K C 2.093 178.666 176.600 -0.044 0.000 1.050 70 K CA 0.737 57.045 56.287 0.035 0.000 0.938 70 K CB 0.158 32.691 32.500 0.056 0.000 0.718 70 K HN -0.030 nan 8.250 nan 0.000 0.442 71 V N 1.312 121.151 119.914 -0.124 0.000 2.343 71 V HA -0.261 3.648 4.120 -0.351 0.000 0.247 71 V C 2.402 178.353 176.094 -0.239 0.000 1.051 71 V CA 2.057 64.162 62.300 -0.324 0.000 1.036 71 V CB -0.684 30.731 31.823 -0.679 0.000 0.654 71 V HN 0.465 nan 8.190 nan 0.000 0.451 72 A N -0.152 122.585 122.820 -0.138 0.000 1.933 72 A HA -0.233 3.877 4.320 -0.351 0.000 0.218 72 A C 1.977 179.533 177.584 -0.047 0.000 1.175 72 A CA 1.943 53.936 52.037 -0.073 0.000 0.628 72 A CB -0.579 18.424 19.000 0.004 0.000 0.814 72 A HN 0.547 nan 8.150 nan 0.000 0.444 73 D N 0.088 120.470 120.400 -0.030 0.000 2.144 73 D HA -0.098 4.331 4.640 -0.351 0.000 0.200 73 D C 1.849 178.128 176.300 -0.035 0.000 0.978 73 D CA 1.066 55.051 54.000 -0.024 0.000 0.833 73 D CB -0.331 40.460 40.800 -0.015 0.000 0.961 73 D HN 0.535 nan 8.370 nan 0.000 0.470 74 I N 0.527 121.066 120.570 -0.052 0.000 2.252 74 I HA -0.217 3.743 4.170 -0.351 0.000 0.245 74 I C 2.414 178.502 176.117 -0.048 0.000 1.102 74 I CA 0.628 61.898 61.300 -0.050 0.000 1.385 74 I CB -0.153 37.806 38.000 -0.068 0.000 1.064 74 I HN -0.029 nan 8.210 nan 0.000 0.414 75 L N -0.321 120.861 121.223 -0.070 0.000 2.042 75 L HA -0.242 3.888 4.340 -0.351 0.000 0.210 75 L C 2.699 179.549 176.870 -0.033 0.000 1.076 75 L CA 1.121 55.929 54.840 -0.053 0.000 0.749 75 L CB -0.449 41.567 42.059 -0.070 0.000 0.893 75 L HN 0.301 nan 8.230 nan 0.000 0.432 76 M N -0.751 118.830 119.600 -0.032 0.000 2.159 76 M HA -0.200 4.070 4.480 -0.351 0.000 0.263 76 M C 2.329 178.619 176.300 -0.016 0.000 1.063 76 M CA 1.518 56.804 55.300 -0.023 0.000 1.110 76 M CB -1.176 31.412 32.600 -0.021 0.000 1.374 76 M HN 0.245 nan 8.290 nan 0.000 0.411 77 R N 0.403 120.894 120.500 -0.015 0.000 2.075 77 R HA -0.135 3.994 4.340 -0.351 0.000 0.232 77 R C 0.226 176.525 176.300 -0.001 0.000 1.126 77 R CA 1.453 57.548 56.100 -0.008 0.000 0.963 77 R CB 0.053 30.348 30.300 -0.008 0.000 0.858 77 R HN 0.256 nan 8.270 nan 0.000 0.435 78 D N 0.595 120.994 120.400 -0.002 0.000 2.491 78 D HA -0.006 4.423 4.640 -0.351 0.000 0.228 78 D C 0.973 177.279 176.300 0.010 0.000 1.183 78 D CA 0.130 54.136 54.000 0.008 0.000 0.827 78 D CB 0.578 41.385 40.800 0.010 0.000 0.989 78 D HN 0.455 nan 8.370 nan 0.000 0.494 79 K N 0.662 121.062 120.400 -0.000 0.000 2.063 79 K HA -0.171 3.938 4.320 -0.351 0.000 0.208 79 K C 1.295 177.891 176.600 -0.006 0.000 1.048 79 K CA 1.100 57.379 56.287 -0.014 0.000 0.928 79 K CB -0.013 32.468 32.500 -0.031 0.000 0.713 79 K HN -0.099 nan 8.250 nan 0.000 0.442 80 E N 1.310 121.529 120.200 0.032 0.000 2.072 80 E HA -0.091 4.048 4.350 -0.351 0.000 0.191 80 E C 1.933 178.610 176.600 0.128 0.000 0.985 80 E CA 1.162 57.626 56.400 0.107 0.000 0.801 80 E CB -0.003 29.779 29.700 0.136 0.000 0.750 80 E HN 0.339 nan 8.360 nan 0.000 0.452 81 K N 0.389 120.836 120.400 0.079 0.000 2.002 81 K HA -0.096 4.013 4.320 -0.351 0.000 0.209 81 K C 1.971 178.614 176.600 0.073 0.000 1.048 81 K CA 1.312 57.642 56.287 0.072 0.000 0.930 81 K CB -0.109 32.420 32.500 0.047 0.000 0.714 81 K HN 0.075 nan 8.250 nan 0.000 0.438 82 I N -0.073 120.528 120.570 0.051 0.000 2.286 82 I HA -0.139 3.821 4.170 -0.351 0.000 0.245 82 I C 2.420 178.558 176.117 0.034 0.000 1.104 82 I CA 1.182 62.509 61.300 0.044 0.000 1.397 82 I CB -0.561 37.458 38.000 0.032 0.000 1.072 82 I HN 0.340 nan 8.210 nan 0.000 0.417 83 G N 0.801 109.604 108.800 0.005 0.000 2.442 83 G HA2 -0.254 3.496 3.960 -0.351 0.000 0.219 83 G HA3 -0.254 3.496 3.960 -0.351 0.000 0.219 83 G C 1.880 176.814 174.900 0.056 0.000 1.141 83 G CA 0.889 45.953 45.100 -0.060 0.000 0.763 83 G HN 0.484 nan 8.290 nan 0.000 0.554 84 A N 0.789 123.736 122.820 0.211 0.000 1.883 84 A HA 0.004 4.114 4.320 -0.351 0.000 0.217 84 A C 2.400 180.078 177.584 0.156 0.000 1.186 84 A CA 1.447 53.657 52.037 0.288 0.000 0.624 84 A CB -0.344 18.781 19.000 0.208 0.000 0.822 84 A HN 0.391 nan 8.150 nan 0.000 0.444 85 I N -0.904 119.726 120.570 0.101 0.000 2.406 85 I HA -0.143 3.816 4.170 -0.351 0.000 0.249 85 I C 2.337 178.483 176.117 0.048 0.000 1.122 85 I CA 0.801 62.141 61.300 0.066 0.000 1.431 85 I CB -0.193 37.839 38.000 0.052 0.000 1.087 85 I HN 0.394 nan 8.210 nan 0.000 0.424 86 L N 0.238 121.484 121.223 0.039 0.000 2.083 86 L HA -0.166 3.963 4.340 -0.351 0.000 0.209 86 L C 2.534 179.419 176.870 0.025 0.000 1.083 86 L CA 1.874 56.726 54.840 0.021 0.000 0.752 86 L CB -0.773 41.284 42.059 -0.004 0.000 0.899 86 L HN 0.144 nan 8.230 nan 0.000 0.433 87 S N -0.711 115.016 115.700 0.045 0.000 2.368 87 S HA -0.215 4.045 4.470 -0.351 0.000 0.225 87 S C 2.032 176.683 174.600 0.084 0.000 1.030 87 S CA 1.687 59.927 58.200 0.067 0.000 0.999 87 S CB -0.175 63.117 63.200 0.153 0.000 0.844 87 S HN 0.619 nan 8.310 nan 0.000 0.459 88 K N 0.446 120.896 120.400 0.083 0.000 2.167 88 K HA 0.084 4.194 4.320 -0.351 0.000 0.203 88 K C 2.253 178.895 176.600 0.070 0.000 1.052 88 K CA 1.056 57.388 56.287 0.075 0.000 0.956 88 K CB -0.100 32.439 32.500 0.066 0.000 0.735 88 K HN 0.476 nan 8.250 nan 0.000 0.451 89 E N 0.746 120.982 120.200 0.060 0.000 2.107 89 E HA -0.118 4.022 4.350 -0.351 0.000 0.191 89 E C 1.182 177.838 176.600 0.092 0.000 0.982 89 E CA 1.259 57.693 56.400 0.057 0.000 0.809 89 E CB 0.457 30.176 29.700 0.031 0.000 0.756 89 E HN 0.192 nan 8.360 nan 0.000 0.459 90 V N -3.356 116.631 119.914 0.122 0.000 3.276 90 V HA 0.577 4.487 4.120 -0.351 0.000 0.319 90 V C 0.461 176.702 176.094 0.245 0.000 1.427 90 V CA 0.103 62.526 62.300 0.207 0.000 1.102 90 V CB 0.034 32.025 31.823 0.279 0.000 1.020 90 V HN 0.185 nan 8.190 nan 0.000 0.456 91 A N 0.303 123.224 122.820 0.169 0.000 2.739 91 A HA -0.261 3.849 4.320 -0.351 0.000 0.296 91 A C 0.397 178.127 177.584 0.244 0.000 1.488 91 A CA 1.660 53.800 52.037 0.171 0.000 0.746 91 A CB -2.013 17.073 19.000 0.144 0.000 1.047 91 A HN 0.955 nan 8.150 nan 0.000 0.477 92 K N 0.289 120.783 120.400 0.157 0.000 2.164 92 K HA 0.541 4.651 4.320 -0.351 0.000 0.258 92 K C 0.839 177.457 176.600 0.031 0.000 0.951 92 K CA 0.020 56.334 56.287 0.045 0.000 0.844 92 K CB 1.100 33.449 32.500 -0.252 0.000 1.099 92 K HN 0.906 nan 8.250 nan 0.000 0.435 93 G N 2.451 111.269 108.800 0.029 0.000 2.391 93 G HA2 -0.167 3.582 3.960 -0.351 0.000 0.234 93 G HA3 -0.167 3.582 3.960 -0.351 0.000 0.234 93 G C 0.333 175.257 174.900 0.041 0.000 1.284 93 G CA -0.011 45.121 45.100 0.053 0.000 0.873 93 G HN 0.846 nan 8.290 nan 0.000 0.549 94 Y N 1.689 121.984 120.300 -0.008 0.000 2.081 94 Y HA -0.229 4.325 4.550 0.007 0.000 0.280 94 Y C 2.758 178.646 175.900 -0.019 0.000 1.163 94 Y CA 2.431 60.524 58.100 -0.011 0.000 1.135 94 Y CB -0.084 38.374 38.460 -0.002 0.000 0.970 94 Y HN 0.587 nan 8.280 nan 0.000 0.498 95 K N -0.681 119.662 120.400 -0.096 0.000 2.063 95 K HA -0.200 3.909 4.320 -0.351 0.000 0.208 95 K C 2.543 179.027 176.600 -0.193 0.000 1.048 95 K CA 1.532 57.716 56.287 -0.171 0.000 0.928 95 K CB -0.442 32.053 32.500 -0.009 0.000 0.713 95 K HN 0.285 nan 8.250 nan 0.000 0.442 96 S N 0.420 116.037 115.700 -0.138 0.000 2.383 96 S HA -0.093 4.166 4.470 -0.351 0.000 0.227 96 S C 2.018 176.504 174.600 -0.189 0.000 1.026 96 S CA 1.066 59.181 58.200 -0.141 0.000 0.981 96 S CB -0.120 63.001 63.200 -0.132 0.000 0.818 96 S HN 0.369 nan 8.310 nan 0.000 0.472 97 A N 0.673 123.358 122.820 -0.224 0.000 1.933 97 A HA 0.018 4.128 4.320 -0.351 0.000 0.218 97 A C 2.253 179.701 177.584 -0.227 0.000 1.175 97 A CA 1.659 53.566 52.037 -0.218 0.000 0.628 97 A CB -0.836 18.054 19.000 -0.183 0.000 0.814 97 A HN 0.456 nan 8.150 nan 0.000 0.444 98 V N -0.272 119.441 119.914 -0.335 0.000 2.548 98 V HA -0.154 3.756 4.120 -0.351 0.000 0.249 98 V C 2.663 178.659 176.094 -0.163 0.000 1.055 98 V CA 2.045 64.176 62.300 -0.281 0.000 1.065 98 V CB -0.520 31.066 31.823 -0.394 0.000 0.681 98 V HN 0.537 nan 8.190 nan 0.000 0.462 99 S N -0.439 115.172 115.700 -0.147 0.000 2.383 99 S HA -0.220 4.040 4.470 -0.351 0.000 0.227 99 S C 1.996 176.559 174.600 -0.063 0.000 1.026 99 S CA 1.575 59.720 58.200 -0.091 0.000 0.981 99 S CB -0.200 62.953 63.200 -0.078 0.000 0.818 99 S HN 0.758 nan 8.310 nan 0.000 0.472 100 E N 0.968 121.132 120.200 -0.059 0.000 2.077 100 E HA -0.146 3.994 4.350 -0.351 0.000 0.193 100 E C 1.841 178.432 176.600 -0.014 0.000 0.989 100 E CA 1.301 57.697 56.400 -0.006 0.000 0.800 100 E CB -0.038 29.661 29.700 -0.002 0.000 0.746 100 E HN 0.305 nan 8.360 nan 0.000 0.452 101 V N 0.513 120.404 119.914 -0.038 0.000 2.358 101 V HA -0.227 3.683 4.120 -0.351 0.000 0.246 101 V C 2.439 178.513 176.094 -0.033 0.000 1.047 101 V CA 1.421 63.704 62.300 -0.029 0.000 1.035 101 V CB -0.301 31.499 31.823 -0.038 0.000 0.658 101 V HN 0.212 nan 8.190 nan 0.000 0.452 102 V N 0.100 119.988 119.914 -0.043 0.000 2.343 102 V HA -0.254 3.656 4.120 -0.351 0.000 0.247 102 V C 2.549 178.621 176.094 -0.037 0.000 1.051 102 V CA 2.349 64.625 62.300 -0.039 0.000 1.036 102 V CB -0.813 30.983 31.823 -0.044 0.000 0.654 102 V HN 0.489 nan 8.190 nan 0.000 0.451 103 R N -0.193 120.282 120.500 -0.042 0.000 2.148 103 R HA -0.132 3.997 4.340 -0.351 0.000 0.227 103 R C 2.240 178.513 176.300 -0.046 0.000 1.103 103 R CA 1.739 57.807 56.100 -0.053 0.000 0.983 103 R CB -0.270 29.990 30.300 -0.067 0.000 0.874 103 R HN 0.548 nan 8.270 nan 0.000 0.451 104 T N 0.331 114.867 114.554 -0.030 0.000 2.821 104 T HA -0.049 4.091 4.350 -0.351 0.000 0.267 104 T C 1.779 176.469 174.700 -0.018 0.000 1.046 104 T CA 1.193 63.281 62.100 -0.019 0.000 1.139 104 T CB -0.137 68.729 68.868 -0.004 0.000 0.871 104 T HN 0.406 nan 8.240 nan 0.000 0.454 105 A N 1.757 124.564 122.820 -0.022 0.000 1.898 105 A HA -0.106 4.004 4.320 -0.351 0.000 0.216 105 A C 2.198 179.788 177.584 0.010 0.000 1.181 105 A CA 1.424 53.452 52.037 -0.016 0.000 0.620 105 A CB -0.479 18.509 19.000 -0.020 0.000 0.819 105 A HN 0.558 nan 8.150 nan 0.000 0.442 106 E N -0.131 120.070 120.200 0.002 0.000 2.077 106 E HA -0.165 3.975 4.350 -0.351 0.000 0.193 106 E C 1.867 178.494 176.600 0.046 0.000 0.989 106 E CA 1.375 57.786 56.400 0.019 0.000 0.800 106 E CB -0.334 29.352 29.700 -0.023 0.000 0.746 106 E HN 0.714 nan 8.360 nan 0.000 0.452 107 I N 0.925 121.500 120.570 0.008 0.000 2.315 107 I HA -0.235 3.724 4.170 -0.351 0.000 0.248 107 I C 2.369 178.530 176.117 0.074 0.000 1.117 107 I CA 0.919 62.232 61.300 0.023 0.000 1.404 107 I CB -0.248 37.739 38.000 -0.023 0.000 1.071 107 I HN 0.100 nan 8.210 nan 0.000 0.419 108 I N 0.884 121.483 120.570 0.048 0.000 2.226 108 I HA -0.273 3.686 4.170 -0.351 0.000 0.245 108 I C 2.255 178.395 176.117 0.038 0.000 1.100 108 I CA 1.259 62.582 61.300 0.038 0.000 1.374 108 I CB -0.499 37.499 38.000 -0.002 0.000 1.057 108 I HN 0.313 nan 8.210 nan 0.000 0.413 109 N N 0.237 118.991 118.700 0.090 0.000 2.142 109 N HA -0.214 4.316 4.740 -0.351 0.000 0.186 109 N C 1.871 177.476 175.510 0.158 0.000 1.023 109 N CA 1.355 54.505 53.050 0.166 0.000 0.852 109 N CB -0.403 38.223 38.487 0.231 0.000 0.998 109 N HN 0.343 nan 8.380 nan 0.000 0.424 110 Y N 1.602 121.925 120.300 0.039 0.000 2.242 110 Y HA -0.087 4.253 4.550 -0.351 0.000 0.291 110 Y C 2.308 178.211 175.900 0.006 0.000 1.137 110 Y CA 1.476 59.590 58.100 0.024 0.000 1.181 110 Y CB -0.233 38.230 38.460 0.004 0.000 0.989 110 Y HN 0.064 nan 8.280 nan 0.000 0.527 111 A N -0.138 122.783 122.820 0.169 0.000 1.969 111 A HA -0.049 4.061 4.320 -0.351 0.000 0.218 111 A C 2.349 179.931 177.584 -0.003 0.000 1.169 111 A CA 1.430 53.521 52.037 0.090 0.000 0.635 111 A CB -1.246 17.809 19.000 0.091 0.000 0.810 111 A HN 0.524 nan 8.150 nan 0.000 0.445 112 A N -0.309 122.475 122.820 -0.059 0.000 1.902 112 A HA -0.121 3.988 4.320 -0.351 0.000 0.217 112 A C 1.943 179.461 177.584 -0.111 0.000 1.181 112 A CA 1.649 53.598 52.037 -0.147 0.000 0.623 112 A CB -0.328 18.394 19.000 -0.463 0.000 0.818 112 A HN 0.411 nan 8.150 nan 0.000 0.443 113 E N -0.630 119.510 120.200 -0.100 0.000 2.216 113 E HA -0.106 4.034 4.350 -0.351 0.000 0.192 113 E C 1.887 178.383 176.600 -0.174 0.000 0.988 113 E CA 1.190 57.528 56.400 -0.103 0.000 0.834 113 E CB -0.165 29.474 29.700 -0.102 0.000 0.772 113 E HN 0.735 nan 8.360 nan 0.000 0.479 114 E N 0.547 120.620 120.200 -0.211 0.000 2.072 114 E HA -0.065 4.075 4.350 -0.351 0.000 0.190 114 E C 2.005 178.526 176.600 -0.132 0.000 0.982 114 E CA 1.372 57.659 56.400 -0.188 0.000 0.803 114 E CB -0.527 29.099 29.700 -0.124 0.000 0.755 114 E HN 0.211 nan 8.360 nan 0.000 0.453 115 G N 0.434 109.178 108.800 -0.092 0.000 2.484 115 G HA2 -0.124 3.625 3.960 -0.351 0.000 0.218 115 G HA3 -0.124 3.625 3.960 -0.351 0.000 0.218 115 G C 1.360 176.149 174.900 -0.184 0.000 1.130 115 G CA 0.849 45.900 45.100 -0.081 0.000 0.784 115 G HN 0.390 nan 8.290 nan 0.000 0.543 116 L N -1.701 119.421 121.223 -0.167 0.000 2.552 116 L HA 0.399 4.528 4.340 -0.351 0.000 0.227 116 L C 1.545 178.201 176.870 -0.357 0.000 1.146 116 L CA 0.481 55.171 54.840 -0.249 0.000 0.858 116 L CB -0.064 41.958 42.059 -0.062 0.000 0.969 116 L HN -0.072 nan 8.230 nan 0.000 0.451 117 R N 0.390 120.721 120.500 -0.281 0.000 3.534 117 R HA 0.357 4.487 4.340 -0.351 0.000 0.312 117 R C -0.301 175.846 176.300 -0.255 0.000 1.419 117 R CA -0.252 55.709 56.100 -0.232 0.000 1.262 117 R CB -0.029 30.177 30.300 -0.158 0.000 1.437 117 R HN 0.301 nan 8.270 nan 0.000 0.627 118 M N 2.343 121.699 119.600 -0.406 0.000 2.162 118 M HA 0.073 4.343 4.480 -0.351 0.000 0.356 118 M C -0.364 175.797 176.300 -0.232 0.000 1.303 118 M CA 0.405 55.502 55.300 -0.338 0.000 1.116 118 M CB 0.469 32.762 32.600 -0.511 0.000 1.632 118 M HN 0.226 nan 8.290 nan 0.000 0.469 119 E N 3.385 123.507 120.200 -0.129 0.000 2.356 119 E HA 0.761 4.901 4.350 -0.351 0.000 0.275 119 E C -0.817 175.759 176.600 -0.041 0.000 0.904 119 E CA -1.338 55.015 56.400 -0.078 0.000 0.757 119 E CB 1.433 31.091 29.700 -0.070 0.000 1.232 119 E HN 0.668 nan 8.360 nan 0.000 0.442 120 G N 0.905 109.693 108.800 -0.019 0.000 2.702 120 G HA2 0.561 4.310 3.960 -0.351 0.000 0.254 120 G HA3 0.561 4.310 3.960 -0.351 0.000 0.254 120 G C -0.803 174.095 174.900 -0.003 0.000 1.380 120 G CA -0.628 44.469 45.100 -0.004 0.000 1.042 120 G HN 0.741 nan 8.290 nan 0.000 0.557 121 E N -2.099 118.103 120.200 0.005 0.000 2.408 121 E HA 0.572 4.711 4.350 -0.351 0.000 0.275 121 E C -1.799 174.806 176.600 0.008 0.000 0.935 121 E CA -0.907 55.495 56.400 0.004 0.000 0.775 121 E CB 2.315 32.016 29.700 0.001 0.000 1.277 121 E HN 0.235 nan 8.360 nan 0.000 0.455 122 V N 2.191 122.107 119.914 0.004 0.000 2.409 122 V HA 0.381 4.290 4.120 -0.351 0.000 0.291 122 V C -0.277 175.811 176.094 -0.011 0.000 1.020 122 V CA -0.707 61.593 62.300 -0.000 0.000 0.848 122 V CB 0.917 32.742 31.823 0.003 0.000 0.990 122 V HN 0.540 nan 8.190 nan 0.000 0.430 123 L N 3.680 124.891 121.223 -0.021 0.000 2.331 123 L HA 0.666 4.796 4.340 -0.351 0.000 0.275 123 L C -0.059 176.789 176.870 -0.036 0.000 1.022 123 L CA -0.762 54.065 54.840 -0.022 0.000 0.812 123 L CB 1.776 43.823 42.059 -0.020 0.000 1.257 123 L HN 0.484 nan 8.230 nan 0.000 0.435 124 E N 1.341 121.528 120.200 -0.021 0.000 2.174 124 E HA 0.182 4.321 4.350 -0.351 0.000 0.282 124 E C 0.692 177.288 176.600 -0.006 0.000 0.992 124 E CA -0.197 56.189 56.400 -0.023 0.000 0.803 124 E CB 2.005 31.699 29.700 -0.010 0.000 1.090 124 E HN 0.810 nan 8.360 nan 0.000 0.396 125 G N 2.693 111.481 108.800 -0.020 0.000 2.422 125 G HA2 -0.190 3.559 3.960 -0.351 0.000 0.218 125 G HA3 -0.190 3.559 3.960 -0.351 0.000 0.218 125 G C 1.260 176.190 174.900 0.048 0.000 1.140 125 G CA 0.618 45.722 45.100 0.007 0.000 0.775 125 G HN 0.581 nan 8.290 nan 0.000 0.545 126 G N 0.335 109.150 108.800 0.024 0.000 2.625 126 G HA2 0.025 3.775 3.960 -0.351 0.000 0.214 126 G HA3 0.025 3.775 3.960 -0.351 0.000 0.214 126 G C 1.820 176.743 174.900 0.039 0.000 1.132 126 G CA 1.039 46.156 45.100 0.028 0.000 0.782 126 G HN 0.393 nan 8.290 nan 0.000 0.538 127 S N -0.443 115.294 115.700 0.062 0.000 2.406 127 S HA 0.037 4.296 4.470 -0.351 0.000 0.228 127 S C 1.624 176.288 174.600 0.107 0.000 1.020 127 S CA 0.434 58.676 58.200 0.070 0.000 0.965 127 S CB -0.156 63.091 63.200 0.079 0.000 0.798 127 S HN 0.462 nan 8.310 nan 0.000 0.488 128 F N 1.154 121.095 119.950 -0.015 0.000 2.559 128 F HA 0.371 4.688 4.527 -0.351 0.000 0.286 128 F C 0.579 176.372 175.800 -0.012 0.000 1.108 128 F CA 0.122 58.115 58.000 -0.012 0.000 1.436 128 F CB 0.724 39.717 39.000 -0.012 0.000 1.130 128 F HN 0.016 nan 8.300 nan 0.000 0.584 129 E N -0.668 119.613 120.200 0.136 0.000 2.311 129 E HA 0.423 4.563 4.350 -0.351 0.000 0.281 129 E C 0.070 176.692 176.600 0.038 0.000 0.905 129 E CA 0.098 56.537 56.400 0.065 0.000 0.778 129 E CB 1.820 31.617 29.700 0.163 0.000 1.240 129 E HN 0.077 nan 8.360 nan 0.000 0.410 130 A N 3.789 126.612 122.820 0.005 0.000 1.908 130 A HA -0.154 3.955 4.320 -0.351 0.000 0.218 130 A C 2.049 179.638 177.584 0.008 0.000 1.181 130 A CA 2.101 54.139 52.037 0.001 0.000 0.627 130 A CB -0.680 18.315 19.000 -0.009 0.000 0.818 130 A HN 0.702 nan 8.150 nan 0.000 0.445 131 A N -1.045 121.783 122.820 0.014 0.000 2.070 131 A HA 0.024 4.134 4.320 -0.351 0.000 0.220 131 A C 1.967 179.560 177.584 0.015 0.000 1.159 131 A CA 1.704 53.750 52.037 0.014 0.000 0.656 131 A CB -0.420 18.591 19.000 0.018 0.000 0.800 131 A HN 0.395 nan 8.150 nan 0.000 0.453 132 S N -0.565 115.149 115.700 0.023 0.000 2.583 132 S HA 0.069 4.329 4.470 -0.351 0.000 0.239 132 S C 1.448 176.048 174.600 -0.001 0.000 0.966 132 S CA 0.239 58.448 58.200 0.015 0.000 0.973 132 S CB 0.057 63.276 63.200 0.032 0.000 0.794 132 S HN 0.824 nan 8.310 nan 0.000 0.463 133 K N 1.408 121.807 120.400 -0.002 0.000 2.280 133 K HA -0.001 4.108 4.320 -0.351 0.000 0.202 133 K C 1.258 177.839 176.600 -0.032 0.000 1.047 133 K CA 1.218 57.497 56.287 -0.012 0.000 0.942 133 K CB -0.109 32.386 32.500 -0.008 0.000 0.739 133 K HN 0.004 nan 8.250 nan 0.000 0.457 134 K N 1.153 121.531 120.400 -0.036 0.000 2.404 134 K HA 0.111 4.221 4.320 -0.351 0.000 0.194 134 K C -0.222 176.315 176.600 -0.105 0.000 1.023 134 K CA 0.061 56.315 56.287 -0.055 0.000 1.094 134 K CB 0.507 32.989 32.500 -0.030 0.000 0.841 134 K HN 0.067 nan 8.250 nan 0.000 0.523 135 K N 1.796 122.133 120.400 -0.103 0.000 2.213 135 K HA 0.306 4.416 4.320 -0.351 0.000 0.270 135 K C -0.738 175.752 176.600 -0.183 0.000 1.002 135 K CA -0.587 55.610 56.287 -0.150 0.000 0.868 135 K CB 0.622 33.072 32.500 -0.083 0.000 1.093 135 K HN 0.076 nan 8.250 nan 0.000 0.454 136 I N -0.134 120.250 120.570 -0.311 0.000 3.002 136 I HA 0.743 4.702 4.170 -0.351 0.000 0.310 136 I C -1.201 174.783 176.117 -0.220 0.000 1.087 136 I CA -1.169 59.975 61.300 -0.260 0.000 1.017 136 I CB 2.429 40.250 38.000 -0.297 0.000 1.226 136 I HN 0.540 nan 8.210 nan 0.000 0.443 137 A N 3.811 126.566 122.820 -0.109 0.000 2.332 137 A HA 0.685 4.794 4.320 -0.351 0.000 0.300 137 A C -0.826 176.761 177.584 0.005 0.000 1.153 137 A CA -0.575 51.440 52.037 -0.037 0.000 0.764 137 A CB 1.261 20.244 19.000 -0.029 0.000 1.174 137 A HN 0.535 nan 8.150 nan 0.000 0.467 138 V N 3.904 123.857 119.914 0.064 0.000 2.353 138 V HA 0.249 4.159 4.120 -0.351 0.000 0.264 138 V C -0.129 175.999 176.094 0.057 0.000 1.049 138 V CA -0.238 62.110 62.300 0.080 0.000 0.896 138 V CB 0.896 32.808 31.823 0.148 0.000 1.025 138 V HN 0.581 nan 8.190 nan 0.000 0.475 139 V N 6.923 126.858 119.914 0.036 0.000 2.347 139 V HA 0.524 4.434 4.120 -0.351 0.000 0.280 139 V C 0.214 176.324 176.094 0.027 0.000 1.021 139 V CA -0.646 61.670 62.300 0.028 0.000 0.847 139 V CB 1.151 32.984 31.823 0.016 0.000 0.990 139 V HN 0.816 nan 8.190 nan 0.000 0.444 140 R N 3.651 124.170 120.500 0.031 0.000 2.740 140 R HA 0.620 4.750 4.340 -0.351 0.000 0.282 140 R C -0.366 175.956 176.300 0.037 0.000 0.969 140 R CA -0.963 55.157 56.100 0.034 0.000 0.918 140 R CB 2.205 32.530 30.300 0.042 0.000 1.175 140 R HN 0.554 nan 8.270 nan 0.000 0.464 141 R N 1.662 122.188 120.500 0.043 0.000 2.539 141 R HA 0.188 4.317 4.340 -0.351 0.000 0.275 141 R C -0.292 176.046 176.300 0.063 0.000 1.077 141 R CA 0.094 56.224 56.100 0.049 0.000 1.097 141 R CB 0.854 31.181 30.300 0.046 0.000 1.018 141 R HN 0.623 nan 8.270 nan 0.000 0.483 142 E N 2.124 122.354 120.200 0.050 0.000 2.383 142 E HA 0.342 4.482 4.350 -0.351 0.000 0.275 142 E C -2.493 174.128 176.600 0.035 0.000 0.918 142 E CA -2.002 54.421 56.400 0.039 0.000 0.764 142 E CB 2.995 32.711 29.700 0.027 0.000 1.252 142 E HN 0.336 nan 8.360 nan 0.000 0.449 143 P HA -0.017 nan 4.420 nan 0.000 0.274 143 P C 0.804 178.122 177.300 0.029 0.000 1.237 143 P CA -0.089 63.026 63.100 0.025 0.000 0.793 143 P CB 0.968 32.686 31.700 0.030 0.000 0.977 144 V N -1.548 118.384 119.914 0.029 0.000 3.235 144 V HA 0.340 4.249 4.120 -0.351 0.000 0.259 144 V C 1.151 177.273 176.094 0.046 0.000 1.133 144 V CA 1.459 63.791 62.300 0.053 0.000 1.128 144 V CB -1.072 30.814 31.823 0.104 0.000 0.757 144 V HN 0.878 nan 8.190 nan 0.000 0.469 145 G N 0.762 109.582 108.800 0.035 0.000 2.145 145 G HA2 -0.040 3.710 3.960 -0.351 0.000 0.203 145 G HA3 -0.040 3.710 3.960 -0.351 0.000 0.203 145 G C -0.810 174.097 174.900 0.011 0.000 1.096 145 G CA -0.153 44.961 45.100 0.023 0.000 1.282 145 G HN 0.793 nan 8.290 nan 0.000 0.474 146 L N 1.640 122.853 121.223 -0.017 0.000 2.282 146 L HA 0.825 4.955 4.340 -0.351 0.000 0.288 146 L C -0.193 176.664 176.870 -0.021 0.000 1.033 146 L CA -0.839 53.970 54.840 -0.051 0.000 0.807 146 L CB 1.769 43.748 42.059 -0.134 0.000 1.209 146 L HN 0.582 nan 8.230 nan 0.000 0.423 147 V N 6.113 126.026 119.914 -0.002 0.000 2.459 147 V HA 0.401 4.311 4.120 -0.351 0.000 0.295 147 V C -0.399 175.735 176.094 0.066 0.000 1.029 147 V CA -0.637 61.700 62.300 0.062 0.000 0.874 147 V CB 1.545 33.379 31.823 0.018 0.000 0.985 147 V HN 0.704 nan 8.190 nan 0.000 0.438 148 L N 5.500 126.793 121.223 0.117 0.000 2.257 148 L HA 0.820 4.950 4.340 -0.351 0.000 0.290 148 L C 0.242 177.234 176.870 0.203 0.000 1.044 148 L CA -0.035 54.887 54.840 0.136 0.000 0.810 148 L CB 0.804 42.933 42.059 0.117 0.000 1.193 148 L HN 0.729 nan 8.230 nan 0.000 0.425 149 A N 6.855 129.805 122.820 0.217 0.000 2.288 149 A HA 0.779 4.889 4.320 -0.351 0.000 0.320 149 A C -0.687 177.114 177.584 0.362 0.000 1.217 149 A CA -0.436 51.758 52.037 0.261 0.000 0.840 149 A CB 0.334 19.444 19.000 0.183 0.000 1.179 149 A HN 0.705 nan 8.150 nan 0.000 0.504 150 I N 2.875 123.652 120.570 0.345 0.000 2.410 150 I HA 0.293 4.253 4.170 -0.351 0.000 0.286 150 I C 0.475 176.754 176.117 0.269 0.000 1.009 150 I CA -0.332 61.179 61.300 0.351 0.000 1.111 150 I CB 2.100 40.361 38.000 0.434 0.000 1.262 150 I HN 0.703 nan 8.210 nan 0.000 0.443 151 S N 7.186 123.081 115.700 0.324 0.000 2.687 151 S HA 0.691 4.951 4.470 -0.351 0.000 0.283 151 S C -2.587 172.092 174.600 0.131 0.000 1.170 151 S CA -1.279 57.055 58.200 0.224 0.000 1.008 151 S CB 1.648 65.058 63.200 0.349 0.000 1.026 151 S HN 0.365 nan 8.310 nan 0.000 0.541 152 P HA 0.309 nan 4.420 nan 0.000 0.284 152 P C 0.482 177.857 177.300 0.126 0.000 1.287 152 P CA -0.816 62.319 63.100 0.058 0.000 0.824 152 P CB 0.555 32.237 31.700 -0.031 0.000 1.180 153 F N 1.198 121.231 119.950 0.139 0.000 2.259 153 F HA -0.055 4.259 4.527 -0.355 0.000 0.298 153 F C 1.531 177.425 175.800 0.156 0.000 1.088 153 F CA 1.251 59.336 58.000 0.141 0.000 1.358 153 F CB -1.713 37.369 39.000 0.137 0.000 1.040 153 F HN 0.124 nan 8.300 nan 0.000 0.505 154 N N -0.522 117.763 118.700 -0.692 0.000 2.459 154 N HA -0.153 4.376 4.740 -0.351 0.000 0.181 154 N C -0.545 174.644 175.510 -0.536 0.000 1.046 154 N CA 0.961 53.759 53.050 -0.420 0.000 0.904 154 N CB -0.760 37.516 38.487 -0.351 0.000 0.964 154 N HN 0.523 nan 8.380 nan 0.000 0.444 155 Y N -0.337 119.905 120.300 -0.098 0.000 2.640 155 Y HA 0.333 4.675 4.550 -0.347 0.000 0.295 155 Y C -1.920 173.983 175.900 0.004 0.000 1.023 155 Y CA -1.666 56.393 58.100 -0.068 0.000 1.163 155 Y CB 1.586 39.994 38.460 -0.088 0.000 1.145 155 Y HN -0.043 nan 8.280 nan 0.000 0.609 156 P HA -0.139 nan 4.420 nan 0.000 0.218 156 P C 1.164 178.603 177.300 0.231 0.000 1.149 156 P CA 1.357 64.575 63.100 0.196 0.000 0.817 156 P CB 0.871 32.676 31.700 0.175 0.000 0.785 157 V N 0.341 120.354 119.914 0.165 0.000 2.521 157 V HA -0.059 3.851 4.120 -0.351 0.000 0.239 157 V C 2.710 178.855 176.094 0.084 0.000 1.053 157 V CA 1.472 63.854 62.300 0.136 0.000 1.073 157 V CB -1.402 30.484 31.823 0.104 0.000 0.746 157 V HN 0.150 nan 8.190 nan 0.000 0.476 158 N N 0.504 119.262 118.700 0.097 0.000 2.058 158 N HA -0.129 4.400 4.740 -0.351 0.000 0.191 158 N C 1.472 176.985 175.510 0.005 0.000 1.037 158 N CA 1.183 54.260 53.050 0.046 0.000 0.848 158 N CB -0.054 38.475 38.487 0.069 0.000 1.021 158 N HN 0.367 nan 8.380 nan 0.000 0.422 159 L N 0.460 121.708 121.223 0.042 0.000 2.682 159 L HA 0.138 4.268 4.340 -0.351 0.000 0.240 159 L C 1.330 178.219 176.870 0.032 0.000 1.178 159 L CA -0.315 54.533 54.840 0.013 0.000 0.970 159 L CB -0.007 42.064 42.059 0.019 0.000 1.179 159 L HN 0.302 nan 8.230 nan 0.000 0.435 160 A N -0.536 122.278 122.820 -0.011 0.000 1.995 160 A HA 0.254 4.364 4.320 -0.351 0.000 0.200 160 A C 2.176 179.659 177.584 -0.168 0.000 1.566 160 A CA 0.705 52.645 52.037 -0.160 0.000 0.895 160 A CB -0.580 18.204 19.000 -0.360 0.000 1.046 160 A HN 0.327 nan 8.150 nan 0.000 0.523 161 G N 0.704 109.455 108.800 -0.083 0.000 2.448 161 G HA2 -0.155 3.595 3.960 -0.351 0.000 0.219 161 G HA3 -0.155 3.595 3.960 -0.351 0.000 0.219 161 G C 1.740 176.643 174.900 0.004 0.000 1.127 161 G CA 1.790 46.883 45.100 -0.012 0.000 0.766 161 G HN 0.894 nan 8.290 nan 0.000 0.552 162 S N -0.332 115.362 115.700 -0.010 0.000 2.555 162 S HA 0.114 4.374 4.470 -0.351 0.000 0.230 162 S C 1.859 176.476 174.600 0.029 0.000 0.978 162 S CA 1.095 59.298 58.200 0.005 0.000 0.934 162 S CB 0.052 63.239 63.200 -0.021 0.000 0.766 162 S HN 0.486 nan 8.310 nan 0.000 0.533 163 K N 0.420 120.831 120.400 0.019 0.000 2.286 163 K HA 0.392 4.502 4.320 -0.351 0.000 0.203 163 K C 1.843 178.453 176.600 0.016 0.000 1.078 163 K CA 0.475 56.782 56.287 0.033 0.000 0.957 163 K CB -0.145 32.387 32.500 0.053 0.000 1.018 163 K HN 0.269 nan 8.250 nan 0.000 0.484 164 I N 1.829 122.395 120.570 -0.007 0.000 2.142 164 I HA -0.271 3.688 4.170 -0.351 0.000 0.240 164 I C 2.596 178.756 176.117 0.072 0.000 1.078 164 I CA 1.438 62.741 61.300 0.006 0.000 1.343 164 I CB -0.447 37.519 38.000 -0.056 0.000 1.046 164 I HN 0.129 nan 8.210 nan 0.000 0.405 165 A N 1.209 124.088 122.820 0.098 0.000 1.883 165 A HA -0.124 3.985 4.320 -0.351 0.000 0.217 165 A C 0.092 177.733 177.584 0.095 0.000 1.186 165 A CA 1.856 53.965 52.037 0.118 0.000 0.624 165 A CB -1.989 17.069 19.000 0.095 0.000 0.822 165 A HN 0.274 nan 8.150 nan 0.000 0.444 166 P HA -0.078 nan 4.420 nan 0.000 0.218 166 P C 1.628 178.951 177.300 0.038 0.000 1.149 166 P CA 1.768 64.898 63.100 0.052 0.000 0.817 166 P CB -0.033 31.692 31.700 0.042 0.000 0.785 167 A N -0.788 122.050 122.820 0.031 0.000 1.872 167 A HA -0.093 4.016 4.320 -0.351 0.000 0.214 167 A C 2.153 179.804 177.584 0.112 0.000 1.187 167 A CA 1.142 53.189 52.037 0.017 0.000 0.614 167 A CB -1.494 17.500 19.000 -0.010 0.000 0.826 167 A HN 0.084 nan 8.150 nan 0.000 0.442 168 L N -0.884 120.445 121.223 0.177 0.000 2.093 168 L HA -0.132 3.997 4.340 -0.351 0.000 0.208 168 L C 2.469 179.558 176.870 0.364 0.000 1.085 168 L CA 1.053 56.108 54.840 0.359 0.000 0.755 168 L CB -0.446 41.827 42.059 0.357 0.000 0.904 168 L HN 0.438 nan 8.230 nan 0.000 0.435 169 I N 0.377 121.071 120.570 0.208 0.000 2.361 169 I HA -0.212 3.748 4.170 -0.351 0.000 0.251 169 I C 2.382 178.571 176.117 0.120 0.000 1.133 169 I CA 1.373 62.755 61.300 0.136 0.000 1.413 169 I CB -0.265 37.798 38.000 0.105 0.000 1.073 169 I HN 0.107 nan 8.210 nan 0.000 0.424 170 A N -0.436 122.458 122.820 0.123 0.000 2.119 170 A HA 0.401 4.511 4.320 -0.351 0.000 0.216 170 A C 1.936 179.524 177.584 0.007 0.000 1.152 170 A CA 0.811 52.920 52.037 0.121 0.000 0.708 170 A CB -0.734 18.318 19.000 0.086 0.000 0.805 170 A HN 0.824 nan 8.150 nan 0.000 0.460 171 G N -1.324 107.481 108.800 0.007 0.000 2.175 171 G HA2 -0.166 3.584 3.960 -0.351 0.000 0.182 171 G HA3 -0.166 3.584 3.960 -0.351 0.000 0.182 171 G C -0.128 174.907 174.900 0.225 0.000 1.003 171 G CA -0.062 45.017 45.100 -0.035 0.000 0.666 171 G HN 0.424 nan 8.290 nan 0.000 0.506 172 N N 0.215 119.051 118.700 0.227 0.000 2.445 172 N HA 0.567 5.096 4.740 -0.351 0.000 0.264 172 N C 0.613 176.235 175.510 0.186 0.000 1.227 172 N CA 0.493 53.642 53.050 0.164 0.000 0.963 172 N CB 2.078 40.602 38.487 0.061 0.000 1.188 172 N HN 0.667 nan 8.380 nan 0.000 0.491 173 V N -1.425 118.516 119.914 0.045 0.000 2.975 173 V HA 0.611 4.521 4.120 -0.351 0.000 0.318 173 V C -0.003 176.043 176.094 -0.080 0.000 1.077 173 V CA -0.785 61.459 62.300 -0.093 0.000 1.000 173 V CB 1.753 33.497 31.823 -0.132 0.000 1.066 173 V HN 0.388 nan 8.190 nan 0.000 0.452 174 I N 1.637 122.130 120.570 -0.129 0.000 2.569 174 I HA 0.769 4.729 4.170 -0.351 0.000 0.296 174 I C -0.020 175.990 176.117 -0.179 0.000 1.028 174 I CA -0.583 60.652 61.300 -0.108 0.000 1.082 174 I CB 1.831 39.795 38.000 -0.060 0.000 1.264 174 I HN 1.009 nan 8.210 nan 0.000 0.429 175 A N 6.291 129.059 122.820 -0.086 0.000 2.375 175 A HA 0.567 4.677 4.320 -0.351 0.000 0.291 175 A C -1.290 176.315 177.584 0.035 0.000 1.160 175 A CA -0.406 51.599 52.037 -0.053 0.000 0.747 175 A CB 0.704 19.794 19.000 0.149 0.000 1.170 175 A HN 0.434 nan 8.150 nan 0.000 0.458 176 F N 3.164 122.961 119.950 -0.255 0.000 2.404 176 F HA 0.697 5.012 4.527 -0.353 0.000 0.354 176 F C -0.078 175.690 175.800 -0.054 0.000 1.122 176 F CA -1.368 56.550 58.000 -0.138 0.000 1.080 176 F CB 1.608 40.495 39.000 -0.189 0.000 1.131 176 F HN 0.392 nan 8.300 nan 0.000 0.471 177 K N 9.318 129.638 120.400 -0.133 0.000 2.464 177 K HA 0.499 4.608 4.320 -0.351 0.000 0.252 177 K C -3.039 173.367 176.600 -0.322 0.000 1.000 177 K CA -2.500 53.626 56.287 -0.270 0.000 0.951 177 K CB 0.957 33.451 32.500 -0.010 0.000 1.183 177 K HN 0.297 nan 8.250 nan 0.000 0.445 178 P HA 0.344 nan 4.420 nan 0.000 0.279 178 P C -2.679 174.598 177.300 -0.039 0.000 1.276 178 P CA -1.825 61.122 63.100 -0.255 0.000 0.801 178 P CB 0.400 31.892 31.700 -0.347 0.000 1.127 179 P HA 0.054 nan 4.420 nan 0.000 0.275 179 P C 0.860 178.198 177.300 0.062 0.000 1.228 179 P CA 0.168 63.332 63.100 0.107 0.000 0.786 179 P CB 0.219 32.034 31.700 0.191 0.000 0.927 180 T N 0.320 114.906 114.554 0.053 0.000 2.684 180 T HA -0.192 3.947 4.350 -0.351 0.000 0.267 180 T C 1.030 175.749 174.700 0.032 0.000 1.036 180 T CA 1.606 63.723 62.100 0.028 0.000 1.148 180 T CB -0.460 68.425 68.868 0.028 0.000 0.863 180 T HN 0.438 nan 8.240 nan 0.000 0.436 181 Q N 0.853 120.686 119.800 0.054 0.000 2.553 181 Q HA 0.442 4.571 4.340 -0.351 0.000 0.221 181 Q C 0.568 176.630 176.000 0.103 0.000 1.219 181 Q CA 0.273 56.110 55.803 0.057 0.000 0.955 181 Q CB -0.269 28.485 28.738 0.027 0.000 1.399 181 Q HN 0.439 nan 8.270 nan 0.000 0.551 182 G N 1.361 110.200 108.800 0.066 0.000 2.321 182 G HA2 -0.159 3.591 3.960 -0.351 0.000 0.174 182 G HA3 -0.159 3.591 3.960 -0.351 0.000 0.174 182 G C 0.901 175.827 174.900 0.044 0.000 1.008 182 G CA 0.134 45.284 45.100 0.082 0.000 0.739 182 G HN 0.451 nan 8.290 nan 0.000 0.502 183 S N -0.007 115.690 115.700 -0.004 0.000 2.428 183 S HA 0.129 4.389 4.470 -0.351 0.000 0.230 183 S C 2.324 176.875 174.600 -0.082 0.000 1.014 183 S CA 1.089 59.262 58.200 -0.045 0.000 0.957 183 S CB -0.131 63.037 63.200 -0.054 0.000 0.784 183 S HN 0.495 nan 8.310 nan 0.000 0.499 184 I N 1.035 121.508 120.570 -0.162 0.000 2.252 184 I HA -0.143 3.817 4.170 -0.351 0.000 0.245 184 I C 2.276 178.274 176.117 -0.199 0.000 1.102 184 I CA 0.900 61.975 61.300 -0.374 0.000 1.385 184 I CB -0.335 37.352 38.000 -0.522 0.000 1.064 184 I HN 0.207 nan 8.210 nan 0.000 0.414 185 S N 0.720 116.383 115.700 -0.061 0.000 2.383 185 S HA -0.086 4.174 4.470 -0.351 0.000 0.227 185 S C 2.096 176.777 174.600 0.134 0.000 1.026 185 S CA 1.236 59.458 58.200 0.036 0.000 0.981 185 S CB -0.550 62.684 63.200 0.057 0.000 0.818 185 S HN 0.632 nan 8.310 nan 0.000 0.472 186 G N 1.538 110.436 108.800 0.163 0.000 2.408 186 G HA2 -0.093 3.657 3.960 -0.351 0.000 0.217 186 G HA3 -0.093 3.657 3.960 -0.351 0.000 0.217 186 G C 1.259 176.374 174.900 0.359 0.000 1.150 186 G CA 0.419 45.721 45.100 0.337 0.000 0.776 186 G HN 0.446 nan 8.290 nan 0.000 0.542 187 L N -0.091 121.259 121.223 0.212 0.000 2.313 187 L HA 0.163 4.292 4.340 -0.351 0.000 0.214 187 L C 2.677 179.745 176.870 0.328 0.000 1.119 187 L CA 0.111 55.133 54.840 0.303 0.000 0.809 187 L CB -0.184 42.023 42.059 0.247 0.000 0.933 187 L HN 0.178 nan 8.230 nan 0.000 0.449 188 L N -0.674 120.680 121.223 0.218 0.000 2.156 188 L HA -0.175 3.954 4.340 -0.351 0.000 0.208 188 L C 2.456 179.455 176.870 0.215 0.000 1.095 188 L CA 0.531 55.484 54.840 0.189 0.000 0.770 188 L CB -0.244 41.886 42.059 0.118 0.000 0.914 188 L HN 0.278 nan 8.230 nan 0.000 0.439 189 L N 0.314 121.698 121.223 0.268 0.000 2.109 189 L HA -0.048 4.081 4.340 -0.351 0.000 0.207 189 L C 2.585 179.691 176.870 0.393 0.000 1.086 189 L CA 1.847 56.858 54.840 0.285 0.000 0.760 189 L CB -0.651 41.608 42.059 0.333 0.000 0.910 189 L HN 0.098 nan 8.230 nan 0.000 0.437 190 A N -0.652 122.474 122.820 0.510 0.000 1.972 190 A HA -0.209 3.901 4.320 -0.351 0.000 0.219 190 A C 2.112 179.928 177.584 0.386 0.000 1.169 190 A CA 1.701 54.084 52.037 0.577 0.000 0.635 190 A CB -0.591 18.812 19.000 0.672 0.000 0.810 190 A HN 0.640 nan 8.150 nan 0.000 0.446 191 E N -0.156 120.295 120.200 0.418 0.000 2.110 191 E HA -0.132 4.008 4.350 -0.351 0.000 0.193 191 E C 2.284 178.958 176.600 0.125 0.000 0.988 191 E CA 0.910 57.512 56.400 0.336 0.000 0.804 191 E CB -0.289 29.525 29.700 0.191 0.000 0.745 191 E HN 0.649 nan 8.360 nan 0.000 0.458 192 A N 0.795 123.640 122.820 0.041 0.000 1.902 192 A HA -0.152 3.957 4.320 -0.351 0.000 0.217 192 A C 1.863 179.307 177.584 -0.233 0.000 1.181 192 A CA 1.067 53.032 52.037 -0.120 0.000 0.623 192 A CB -0.683 18.184 19.000 -0.222 0.000 0.818 192 A HN 0.157 nan 8.150 nan 0.000 0.443 193 F N 0.143 119.945 119.950 -0.248 0.000 2.186 193 F HA -0.059 4.258 4.527 -0.351 0.000 0.299 193 F C 2.754 178.387 175.800 -0.279 0.000 1.090 193 F CA 1.018 58.789 58.000 -0.383 0.000 1.307 193 F CB -0.372 38.092 39.000 -0.893 0.000 1.019 193 F HN 0.261 nan 8.300 nan 0.000 0.489 194 A N -0.430 122.284 122.820 -0.176 0.000 1.898 194 A HA -0.215 3.895 4.320 -0.351 0.000 0.216 194 A C 2.155 179.735 177.584 -0.007 0.000 1.181 194 A CA 1.743 53.608 52.037 -0.287 0.000 0.620 194 A CB -0.809 17.896 19.000 -0.492 0.000 0.819 194 A HN 0.413 nan 8.150 nan 0.000 0.442 195 E N -0.196 120.018 120.200 0.023 0.000 2.150 195 E HA -0.064 4.076 4.350 -0.351 0.000 0.193 195 E C 1.951 178.581 176.600 0.051 0.000 0.985 195 E CA 0.751 57.182 56.400 0.051 0.000 0.814 195 E CB -0.190 29.531 29.700 0.036 0.000 0.752 195 E HN 0.544 nan 8.360 nan 0.000 0.466 196 A N 0.290 123.125 122.820 0.025 0.000 2.121 196 A HA 0.058 4.167 4.320 -0.351 0.000 0.218 196 A C 1.765 179.468 177.584 0.198 0.000 1.154 196 A CA 1.164 53.249 52.037 0.081 0.000 0.679 196 A CB -0.625 18.392 19.000 0.028 0.000 0.795 196 A HN 0.466 nan 8.150 nan 0.000 0.458 197 G N -1.707 107.181 108.800 0.147 0.000 2.160 197 G HA2 -0.168 3.581 3.960 -0.351 0.000 0.244 197 G HA3 -0.168 3.581 3.960 -0.351 0.000 0.244 197 G C -0.131 174.841 174.900 0.120 0.000 1.022 197 G CA 0.151 45.363 45.100 0.186 0.000 0.741 197 G HN 0.371 nan 8.290 nan 0.000 0.508 198 L N 0.772 121.922 121.223 -0.121 0.000 2.483 198 L HA 0.393 4.523 4.340 -0.351 0.000 0.276 198 L C -1.107 175.627 176.870 -0.227 0.000 1.213 198 L CA -1.002 53.526 54.840 -0.520 0.000 0.843 198 L CB -0.080 41.695 42.059 -0.473 0.000 1.107 198 L HN -0.001 nan 8.230 nan 0.000 0.487 199 P HA 0.034 nan 4.420 nan 0.000 0.267 199 P C -0.906 176.324 177.300 -0.117 0.000 1.195 199 P CA -0.214 62.840 63.100 -0.077 0.000 0.773 199 P CB 0.396 32.092 31.700 -0.007 0.000 0.837 200 A N 2.366 125.140 122.820 -0.077 0.000 2.524 200 A HA 0.432 4.542 4.320 -0.351 0.000 0.250 200 A C 1.538 179.017 177.584 -0.175 0.000 1.078 200 A CA 0.759 52.718 52.037 -0.130 0.000 0.761 200 A CB -1.257 17.680 19.000 -0.105 0.000 1.012 200 A HN 0.877 nan 8.150 nan 0.000 0.500 201 G N 0.668 109.326 108.800 -0.238 0.000 2.234 201 G HA2 -0.240 3.510 3.960 -0.351 0.000 0.235 201 G HA3 -0.240 3.510 3.960 -0.351 0.000 0.235 201 G C 1.203 175.946 174.900 -0.261 0.000 0.997 201 G CA 0.784 45.734 45.100 -0.250 0.000 0.623 201 G HN 2.155 nan 8.290 nan 0.000 0.514 202 V N -2.015 117.708 119.914 -0.318 0.000 2.548 202 V HA 0.568 4.477 4.120 -0.351 0.000 0.249 202 V C 1.006 176.899 176.094 -0.335 0.000 1.055 202 V CA 1.839 63.848 62.300 -0.485 0.000 1.065 202 V CB -0.129 31.073 31.823 -1.035 0.000 0.681 202 V HN 1.043 nan 8.190 nan 0.000 0.462 203 F N 2.085 121.821 119.950 -0.356 0.000 2.539 203 F HA 0.708 5.024 4.527 -0.351 0.000 0.318 203 F C -0.750 174.956 175.800 -0.156 0.000 1.135 203 F CA -0.991 56.840 58.000 -0.281 0.000 0.915 203 F CB 1.381 40.174 39.000 -0.346 0.000 1.176 203 F HN 0.123 nan 8.300 nan 0.000 0.440 204 N N 2.651 120.842 118.700 -0.848 0.000 2.416 204 N HA 0.429 4.958 4.740 -0.351 0.000 0.276 204 N C -1.407 173.714 175.510 -0.649 0.000 1.261 204 N CA -0.663 52.031 53.050 -0.593 0.000 0.790 204 N CB 2.389 40.654 38.487 -0.370 0.000 1.554 204 N HN 0.600 nan 8.380 nan 0.000 0.481 205 T N -1.892 112.448 114.554 -0.356 0.000 2.932 205 T HA 0.799 4.939 4.350 -0.351 0.000 0.289 205 T C -0.231 174.359 174.700 -0.183 0.000 1.039 205 T CA -0.621 61.333 62.100 -0.243 0.000 1.024 205 T CB 1.194 70.011 68.868 -0.085 0.000 1.090 205 T HN 0.365 nan 8.240 nan 0.000 0.496 206 I N 1.830 122.282 120.570 -0.197 0.000 2.569 206 I HA 0.536 4.496 4.170 -0.351 0.000 0.290 206 I C -0.425 175.608 176.117 -0.139 0.000 1.088 206 I CA -0.812 60.399 61.300 -0.148 0.000 1.047 206 I CB 2.648 40.568 38.000 -0.134 0.000 1.237 206 I HN 1.059 nan 8.210 nan 0.000 0.421 207 T N 1.386 115.889 114.554 -0.084 0.000 2.916 207 T HA 0.942 5.082 4.350 -0.351 0.000 0.305 207 T C -0.421 174.259 174.700 -0.035 0.000 1.119 207 T CA -0.694 61.369 62.100 -0.062 0.000 1.008 207 T CB 2.469 71.313 68.868 -0.040 0.000 1.129 207 T HN 1.089 nan 8.240 nan 0.000 0.480 208 G N 1.221 110.008 108.800 -0.021 0.000 2.317 208 G HA2 0.455 4.205 3.960 -0.351 0.000 0.293 208 G HA3 0.455 4.205 3.960 -0.351 0.000 0.293 208 G C -1.815 173.085 174.900 0.001 0.000 1.287 208 G CA -1.206 43.887 45.100 -0.011 0.000 0.850 208 G HN 0.822 nan 8.290 nan 0.000 0.515 209 R N -0.057 120.445 120.500 0.002 0.000 2.349 209 R HA 0.476 4.606 4.340 -0.351 0.000 0.299 209 R C 1.618 177.927 176.300 0.016 0.000 1.027 209 R CA 0.086 56.192 56.100 0.010 0.000 0.958 209 R CB 1.561 31.864 30.300 0.007 0.000 1.047 209 R HN 0.717 nan 8.270 nan 0.000 0.468 210 G N 0.862 109.677 108.800 0.025 0.000 2.469 210 G HA2 -0.330 3.420 3.960 -0.351 0.000 0.219 210 G HA3 -0.330 3.420 3.960 -0.351 0.000 0.219 210 G C 1.337 176.254 174.900 0.027 0.000 1.150 210 G CA 1.237 46.357 45.100 0.032 0.000 0.763 210 G HN 0.658 nan 8.290 nan 0.000 0.561 211 S N -0.469 115.242 115.700 0.018 0.000 2.515 211 S HA 0.070 4.330 4.470 -0.351 0.000 0.231 211 S C 1.829 176.435 174.600 0.009 0.000 0.987 211 S CA 1.449 59.657 58.200 0.014 0.000 0.936 211 S CB 0.206 63.411 63.200 0.008 0.000 0.766 211 S HN 0.626 nan 8.310 nan 0.000 0.528 212 E N 1.147 121.349 120.200 0.004 0.000 2.206 212 E HA 0.180 4.320 4.350 -0.351 0.000 0.195 212 E C 1.632 178.224 176.600 -0.013 0.000 0.935 212 E CA 0.775 57.165 56.400 -0.017 0.000 0.875 212 E CB 0.166 29.847 29.700 -0.031 0.000 0.841 212 E HN 0.796 nan 8.360 nan 0.000 0.477 213 I N -3.717 116.865 120.570 0.021 0.000 4.240 213 I HA 0.507 4.466 4.170 -0.351 0.000 0.331 213 I C 1.687 177.878 176.117 0.123 0.000 1.381 213 I CA -0.036 61.309 61.300 0.076 0.000 1.136 213 I CB 0.682 38.706 38.000 0.040 0.000 1.137 213 I HN 0.030 nan 8.210 nan 0.000 0.411 214 G N 2.189 111.039 108.800 0.084 0.000 2.545 214 G HA2 -0.257 3.493 3.960 -0.351 0.000 0.217 214 G HA3 -0.257 3.493 3.960 -0.351 0.000 0.217 214 G C 1.056 176.003 174.900 0.078 0.000 1.218 214 G CA 1.771 46.915 45.100 0.072 0.000 0.787 214 G HN 0.374 nan 8.290 nan 0.000 0.571 215 D N -0.991 119.458 120.400 0.082 0.000 2.183 215 D HA -0.042 4.387 4.640 -0.351 0.000 0.203 215 D C 1.958 178.319 176.300 0.100 0.000 0.969 215 D CA 0.428 54.466 54.000 0.064 0.000 0.842 215 D CB -0.363 40.467 40.800 0.051 0.000 0.957 215 D HN 0.362 nan 8.370 nan 0.000 0.484 216 Y N 2.112 122.441 120.300 0.048 0.000 2.114 216 Y HA -0.230 4.109 4.550 -0.351 0.000 0.282 216 Y C 2.240 178.238 175.900 0.164 0.000 1.165 216 Y CA 1.607 59.760 58.100 0.089 0.000 1.148 216 Y CB -0.355 38.148 38.460 0.071 0.000 0.972 216 Y HN 0.022 nan 8.280 nan 0.000 0.504 217 I N -2.927 117.784 120.570 0.235 0.000 2.454 217 I HA -0.158 3.802 4.170 -0.351 0.000 0.254 217 I C 1.715 177.941 176.117 0.181 0.000 1.156 217 I CA 1.315 62.763 61.300 0.246 0.000 1.433 217 I CB -0.829 37.294 38.000 0.204 0.000 1.082 217 I HN 0.037 nan 8.210 nan 0.000 0.432 218 V N 1.480 121.443 119.914 0.081 0.000 2.500 218 V HA -0.084 3.826 4.120 -0.351 0.000 0.243 218 V C 2.380 178.464 176.094 -0.018 0.000 1.039 218 V CA 1.559 63.870 62.300 0.019 0.000 1.053 218 V CB -0.586 31.225 31.823 -0.021 0.000 0.695 218 V HN 0.388 nan 8.190 nan 0.000 0.463 219 E N -1.121 119.055 120.200 -0.039 0.000 2.274 219 E HA -0.104 4.036 4.350 -0.351 0.000 0.194 219 E C 0.893 177.428 176.600 -0.109 0.000 0.996 219 E CA -0.027 56.325 56.400 -0.080 0.000 0.840 219 E CB -0.068 29.577 29.700 -0.092 0.000 0.772 219 E HN 0.545 nan 8.360 nan 0.000 0.491 220 H N 1.734 120.679 119.070 -0.208 0.000 3.125 220 H HA -0.052 4.294 4.556 -0.350 0.000 0.310 220 H C 0.885 176.112 175.328 -0.168 0.000 0.980 220 H CA 0.921 56.845 56.048 -0.207 0.000 1.422 220 H CB 0.705 30.419 29.762 -0.080 0.000 1.432 220 H HN 0.214 nan 8.280 nan 0.000 0.577 221 Q N 3.433 123.171 119.800 -0.103 0.000 2.291 221 Q HA -0.103 4.026 4.340 -0.351 0.000 0.206 221 Q C 2.106 178.118 176.000 0.020 0.000 0.976 221 Q CA 1.162 56.938 55.803 -0.045 0.000 0.875 221 Q CB 0.196 28.881 28.738 -0.088 0.000 0.927 221 Q HN 0.732 nan 8.270 nan 0.000 0.450 222 A N 0.528 123.445 122.820 0.161 0.000 2.015 222 A HA -0.019 4.091 4.320 -0.351 0.000 0.219 222 A C 1.063 178.508 177.584 -0.230 0.000 1.163 222 A CA 0.393 52.401 52.037 -0.049 0.000 0.646 222 A CB -0.023 18.898 19.000 -0.131 0.000 0.806 222 A HN 0.138 nan 8.150 nan 0.000 0.448 223 V N 1.441 121.183 119.914 -0.287 0.000 2.508 223 V HA 0.047 3.957 4.120 -0.351 0.000 0.281 223 V C 0.580 176.616 176.094 -0.096 0.000 1.041 223 V CA 0.382 62.529 62.300 -0.255 0.000 1.016 223 V CB 0.591 32.265 31.823 -0.248 0.000 0.984 223 V HN 0.563 nan 8.190 nan 0.000 0.478 224 N N 2.944 121.624 118.700 -0.035 0.000 2.322 224 N HA 0.264 4.793 4.740 -0.351 0.000 0.181 224 N C -0.468 175.125 175.510 0.138 0.000 1.088 224 N CA 0.180 53.253 53.050 0.038 0.000 0.885 224 N CB 0.541 39.059 38.487 0.051 0.000 1.013 224 N HN 0.599 nan 8.380 nan 0.000 0.472 225 F N 0.397 120.327 119.950 -0.033 0.000 2.628 225 F HA 0.477 4.793 4.527 -0.351 0.000 0.309 225 F C -2.012 173.792 175.800 0.008 0.000 1.108 225 F CA -1.135 56.863 58.000 -0.002 0.000 0.971 225 F CB 1.251 40.261 39.000 0.017 0.000 1.279 225 F HN -0.291 nan 8.300 nan 0.000 0.441 226 I N 5.080 125.627 120.570 -0.038 0.000 2.411 226 I HA 0.340 4.299 4.170 -0.351 0.000 0.284 226 I C -0.740 175.487 176.117 0.184 0.000 1.012 226 I CA -0.413 60.943 61.300 0.094 0.000 1.119 226 I CB 1.409 39.399 38.000 -0.017 0.000 1.261 226 I HN 0.427 nan 8.210 nan 0.000 0.448 227 N N 7.064 125.996 118.700 0.386 0.000 2.444 227 N HA 0.435 4.964 4.740 -0.351 0.000 0.262 227 N C -1.621 174.113 175.510 0.373 0.000 0.974 227 N CA -0.281 53.016 53.050 0.412 0.000 0.933 227 N CB 1.174 39.899 38.487 0.398 0.000 1.137 227 N HN 0.470 nan 8.380 nan 0.000 0.498 228 F N 1.675 121.717 119.950 0.154 0.000 2.588 228 F HA 0.550 4.868 4.527 -0.349 0.000 0.310 228 F C -1.044 174.835 175.800 0.131 0.000 1.082 228 F CA -0.392 57.688 58.000 0.134 0.000 0.929 228 F CB 1.953 41.013 39.000 0.101 0.000 1.254 228 F HN 0.142 nan 8.300 nan 0.000 0.455 229 T N 3.842 117.913 114.554 -0.806 0.000 2.881 229 T HA 0.770 4.909 4.350 -0.351 0.000 0.291 229 T C -0.271 173.726 174.700 -1.172 0.000 0.990 229 T CA -0.250 61.437 62.100 -0.688 0.000 0.976 229 T CB 1.170 69.909 68.868 -0.214 0.000 0.970 229 T HN 1.150 nan 8.240 nan 0.000 0.438 230 G N 1.857 110.126 108.800 -0.884 0.000 2.435 230 G HA2 0.495 4.245 3.960 -0.351 0.000 0.228 230 G HA3 0.495 4.245 3.960 -0.351 0.000 0.228 230 G C -0.699 174.220 174.900 0.033 0.000 1.198 230 G CA -0.331 44.529 45.100 -0.399 0.000 0.948 230 G HN 0.893 nan 8.290 nan 0.000 0.487 231 S N -0.361 115.465 115.700 0.210 0.000 2.592 231 S HA 0.442 4.702 4.470 -0.351 0.000 0.271 231 S C 1.303 176.035 174.600 0.219 0.000 1.326 231 S CA 0.880 59.168 58.200 0.147 0.000 1.024 231 S CB 1.373 64.622 63.200 0.081 0.000 0.921 231 S HN 0.736 nan 8.310 nan 0.000 0.527 232 T N 2.563 117.214 114.554 0.161 0.000 2.720 232 T HA -0.033 4.107 4.350 -0.351 0.000 0.268 232 T C 2.091 176.846 174.700 0.092 0.000 1.037 232 T CA 1.686 63.880 62.100 0.156 0.000 1.144 232 T CB -1.071 67.905 68.868 0.180 0.000 0.864 232 T HN 0.862 nan 8.240 nan 0.000 0.444 233 G N 1.485 110.324 108.800 0.065 0.000 2.459 233 G HA2 -0.160 3.590 3.960 -0.351 0.000 0.217 233 G HA3 -0.160 3.590 3.960 -0.351 0.000 0.217 233 G C 1.525 176.427 174.900 0.002 0.000 1.183 233 G CA 0.631 45.745 45.100 0.023 0.000 0.776 233 G HN 0.502 nan 8.290 nan 0.000 0.552 234 I N 1.282 121.863 120.570 0.019 0.000 2.315 234 I HA -0.076 3.883 4.170 -0.351 0.000 0.248 234 I C 3.071 179.068 176.117 -0.200 0.000 1.117 234 I CA 0.890 62.149 61.300 -0.068 0.000 1.404 234 I CB -0.496 37.501 38.000 -0.006 0.000 1.071 234 I HN 0.261 nan 8.210 nan 0.000 0.419 235 G N 0.500 109.254 108.800 -0.077 0.000 2.418 235 G HA2 -0.208 3.542 3.960 -0.351 0.000 0.217 235 G HA3 -0.208 3.542 3.960 -0.351 0.000 0.217 235 G C 1.536 176.388 174.900 -0.079 0.000 1.158 235 G CA 0.443 45.493 45.100 -0.083 0.000 0.771 235 G HN 0.348 nan 8.290 nan 0.000 0.545 236 E N 0.137 120.314 120.200 -0.038 0.000 2.077 236 E HA -0.155 3.984 4.350 -0.351 0.000 0.193 236 E C 2.493 179.052 176.600 -0.068 0.000 0.989 236 E CA 0.796 57.171 56.400 -0.042 0.000 0.800 236 E CB -0.207 29.476 29.700 -0.028 0.000 0.746 236 E HN 0.438 nan 8.360 nan 0.000 0.452 237 R N 0.888 121.339 120.500 -0.083 0.000 2.081 237 R HA -0.108 4.022 4.340 -0.351 0.000 0.235 237 R C 2.430 178.661 176.300 -0.114 0.000 1.131 237 R CA 1.025 57.072 56.100 -0.088 0.000 0.960 237 R CB -0.203 30.046 30.300 -0.085 0.000 0.856 237 R HN 0.123 nan 8.270 nan 0.000 0.436 238 I N 0.161 120.626 120.570 -0.175 0.000 2.286 238 I HA -0.166 3.793 4.170 -0.351 0.000 0.248 238 I C 2.410 178.445 176.117 -0.137 0.000 1.115 238 I CA 1.363 62.546 61.300 -0.194 0.000 1.392 238 I CB -0.543 37.256 38.000 -0.336 0.000 1.065 238 I HN 0.429 nan 8.210 nan 0.000 0.418 239 G N 0.655 109.386 108.800 -0.116 0.000 2.418 239 G HA2 -0.289 3.461 3.960 -0.351 0.000 0.217 239 G HA3 -0.289 3.461 3.960 -0.351 0.000 0.217 239 G C 1.726 176.578 174.900 -0.079 0.000 1.158 239 G CA 0.742 45.788 45.100 -0.090 0.000 0.771 239 G HN 0.301 nan 8.290 nan 0.000 0.545 240 K N -0.278 120.079 120.400 -0.072 0.000 2.057 240 K HA 0.081 4.191 4.320 -0.351 0.000 0.206 240 K C 2.559 179.121 176.600 -0.062 0.000 1.050 240 K CA 0.842 57.093 56.287 -0.060 0.000 0.935 240 K CB -0.209 32.260 32.500 -0.053 0.000 0.715 240 K HN 0.281 nan 8.250 nan 0.000 0.439 241 M N 0.202 119.760 119.600 -0.070 0.000 2.374 241 M HA -0.074 4.195 4.480 -0.351 0.000 0.264 241 M C 2.130 178.387 176.300 -0.072 0.000 1.067 241 M CA 1.092 56.352 55.300 -0.066 0.000 1.103 241 M CB -0.078 32.481 32.600 -0.068 0.000 1.402 241 M HN 0.233 nan 8.290 nan 0.000 0.444 242 A N 0.356 123.126 122.820 -0.083 0.000 2.015 242 A HA 0.233 4.343 4.320 -0.351 0.000 0.219 242 A C 1.785 179.323 177.584 -0.077 0.000 1.163 242 A CA 1.490 53.472 52.037 -0.091 0.000 0.646 242 A CB -0.825 18.105 19.000 -0.117 0.000 0.806 242 A HN 0.592 nan 8.150 nan 0.000 0.448 243 G N -0.078 108.682 108.800 -0.067 0.000 2.609 243 G HA2 -0.400 3.349 3.960 -0.351 0.000 0.288 243 G HA3 -0.400 3.349 3.960 -0.351 0.000 0.288 243 G C 0.873 175.740 174.900 -0.055 0.000 1.211 243 G CA 1.036 46.103 45.100 -0.055 0.000 0.963 243 G HN 1.258 nan 8.290 nan 0.000 0.541 244 M N -0.013 119.557 119.600 -0.050 0.000 2.412 244 M HA 0.554 4.824 4.480 -0.351 0.000 0.315 244 M C 0.651 176.920 176.300 -0.051 0.000 1.092 244 M CA -0.268 55.004 55.300 -0.045 0.000 0.974 244 M CB 0.588 33.169 32.600 -0.032 0.000 1.437 244 M HN 0.275 nan 8.290 nan 0.000 0.524 245 R N 2.934 123.393 120.500 -0.067 0.000 2.490 245 R HA 0.448 4.578 4.340 -0.351 0.000 0.278 245 R C -2.246 173.970 176.300 -0.139 0.000 1.069 245 R CA -1.441 54.612 56.100 -0.078 0.000 1.080 245 R CB 0.185 30.437 30.300 -0.081 0.000 1.030 245 R HN 0.139 nan 8.270 nan 0.000 0.491 246 P HA 0.100 nan 4.420 nan 0.000 0.271 246 P C -0.567 176.251 177.300 -0.803 0.000 1.218 246 P CA 0.173 63.085 63.100 -0.313 0.000 0.780 246 P CB 0.629 32.283 31.700 -0.077 0.000 0.901 247 I N -1.225 118.905 120.570 -0.733 0.000 3.191 247 I HA 0.775 4.734 4.170 -0.351 0.000 0.313 247 I C -1.158 174.728 176.117 -0.386 0.000 1.193 247 I CA -1.808 59.057 61.300 -0.726 0.000 0.968 247 I CB 2.445 40.264 38.000 -0.301 0.000 1.262 247 I HN 0.208 nan 8.210 nan 0.000 0.456 248 M N 4.022 123.568 119.600 -0.090 0.000 2.224 248 M HA 0.657 4.927 4.480 -0.351 0.000 0.281 248 M C -2.374 174.038 176.300 0.187 0.000 1.025 248 M CA -0.105 55.297 55.300 0.170 0.000 0.954 248 M CB 1.850 34.697 32.600 0.411 0.000 1.639 248 M HN 0.636 nan 8.290 nan 0.000 0.461 249 L N 3.283 124.603 121.223 0.161 0.000 2.408 249 L HA 0.651 4.781 4.340 -0.351 0.000 0.268 249 L C -0.827 176.138 176.870 0.158 0.000 0.986 249 L CA -0.650 54.322 54.840 0.221 0.000 0.820 249 L CB 2.284 44.464 42.059 0.200 0.000 1.303 249 L HN 0.666 nan 8.230 nan 0.000 0.411 250 E N 4.101 124.396 120.200 0.157 0.000 2.235 250 E HA 0.549 4.688 4.350 -0.351 0.000 0.252 250 E C -1.340 175.321 176.600 0.101 0.000 0.886 250 E CA -0.342 56.119 56.400 0.103 0.000 0.767 250 E CB 1.336 31.126 29.700 0.149 0.000 1.205 250 E HN 0.546 nan 8.360 nan 0.000 0.421 251 L N 1.947 123.242 121.223 0.119 0.000 2.755 251 L HA 0.634 4.764 4.340 -0.351 0.000 0.243 251 L C 1.283 178.223 176.870 0.117 0.000 1.579 251 L CA -1.028 53.899 54.840 0.146 0.000 1.669 251 L CB -0.159 42.016 42.059 0.193 0.000 2.294 251 L HN 0.505 nan 8.230 nan 0.000 0.588 252 G N -1.325 107.563 108.800 0.147 0.000 2.716 252 G HA2 0.444 4.194 3.960 -0.351 0.000 0.251 252 G HA3 0.444 4.194 3.960 -0.351 0.000 0.251 252 G C -0.400 174.412 174.900 -0.146 0.000 1.224 252 G CA 0.378 45.474 45.100 -0.007 0.000 0.891 252 G HN 0.797 nan 8.290 nan 0.000 0.561 253 G N -1.506 107.018 108.800 -0.460 0.000 2.698 253 G HA2 0.509 4.259 3.960 -0.351 0.000 0.293 253 G HA3 0.509 4.259 3.960 -0.351 0.000 0.293 253 G C -1.013 173.625 174.900 -0.435 0.000 1.437 253 G CA -0.600 44.298 45.100 -0.338 0.000 0.852 253 G HN 0.625 nan 8.290 nan 0.000 0.499 254 K N 1.049 121.342 120.400 -0.178 0.000 3.394 254 K HA 0.278 4.387 4.320 -0.351 0.000 0.175 254 K C -0.661 175.958 176.600 0.032 0.000 1.047 254 K CA -0.509 55.752 56.287 -0.044 0.000 0.814 254 K CB -0.079 32.492 32.500 0.119 0.000 0.803 254 K HN 0.418 nan 8.250 nan 0.000 0.522 255 D N 1.169 121.579 120.400 0.016 0.000 2.533 255 D HA -0.040 4.390 4.640 -0.351 0.000 0.236 255 D C -0.068 176.248 176.300 0.026 0.000 1.137 255 D CA 0.762 54.782 54.000 0.033 0.000 0.867 255 D CB 0.814 41.634 40.800 0.033 0.000 1.170 255 D HN 0.454 nan 8.370 nan 0.000 0.474 256 S N 0.225 115.946 115.700 0.036 0.000 2.549 256 S HA 0.761 5.021 4.470 -0.351 0.000 0.297 256 S C -0.454 174.179 174.600 0.054 0.000 1.115 256 S CA -1.107 57.111 58.200 0.030 0.000 1.059 256 S CB 2.112 65.326 63.200 0.024 0.000 1.046 256 S HN 0.448 nan 8.310 nan 0.000 0.506 257 A N 3.011 125.878 122.820 0.078 0.000 2.293 257 A HA 0.616 4.726 4.320 -0.351 0.000 0.312 257 A C -0.230 177.449 177.584 0.158 0.000 1.309 257 A CA -0.796 51.345 52.037 0.173 0.000 0.839 257 A CB -0.182 18.964 19.000 0.242 0.000 1.155 257 A HN 0.873 nan 8.150 nan 0.000 0.501 258 I N 3.049 123.700 120.570 0.135 0.000 2.396 258 I HA 0.210 4.170 4.170 -0.351 0.000 0.289 258 I C -0.530 175.693 176.117 0.177 0.000 1.056 258 I CA -0.264 61.097 61.300 0.102 0.000 1.365 258 I CB 1.351 39.375 38.000 0.040 0.000 1.407 258 I HN 0.276 nan 8.210 nan 0.000 0.509 259 V N 7.847 127.845 119.914 0.140 0.000 2.334 259 V HA 0.367 4.276 4.120 -0.351 0.000 0.281 259 V C 0.337 176.485 176.094 0.091 0.000 1.016 259 V CA -0.555 61.833 62.300 0.146 0.000 0.832 259 V CB 1.192 33.058 31.823 0.071 0.000 0.999 259 V HN 0.520 nan 8.190 nan 0.000 0.439 260 L N 2.930 124.212 121.223 0.098 0.000 2.454 260 L HA 0.422 4.551 4.340 -0.351 0.000 0.256 260 L C 1.587 178.495 176.870 0.063 0.000 1.136 260 L CA -0.441 54.441 54.840 0.069 0.000 0.804 260 L CB 0.816 42.914 42.059 0.065 0.000 1.181 260 L HN 0.604 nan 8.230 nan 0.000 0.469 261 E N 0.517 120.747 120.200 0.050 0.000 2.265 261 E HA -0.203 3.936 4.350 -0.351 0.000 0.196 261 E C 0.493 177.122 176.600 0.048 0.000 0.996 261 E CA 1.215 57.641 56.400 0.042 0.000 0.832 261 E CB 0.007 29.728 29.700 0.035 0.000 0.756 261 E HN 0.639 nan 8.360 nan 0.000 0.491 262 D N 0.051 120.488 120.400 0.060 0.000 2.342 262 D HA 0.100 4.529 4.640 -0.351 0.000 0.221 262 D C 0.249 176.599 176.300 0.084 0.000 1.101 262 D CA -0.170 53.870 54.000 0.066 0.000 0.837 262 D CB -0.072 40.769 40.800 0.069 0.000 0.938 262 D HN -0.012 nan 8.370 nan 0.000 0.508 263 A N 0.452 123.327 122.820 0.091 0.000 2.366 263 A HA 0.224 4.333 4.320 -0.351 0.000 0.249 263 A C 0.181 177.818 177.584 0.089 0.000 1.084 263 A CA -0.371 51.738 52.037 0.120 0.000 0.794 263 A CB 0.333 19.417 19.000 0.141 0.000 1.034 263 A HN 0.140 nan 8.150 nan 0.000 0.491 264 D N 1.834 122.298 120.400 0.107 0.000 2.393 264 D HA 0.238 4.667 4.640 -0.351 0.000 0.232 264 D C 0.988 177.305 176.300 0.027 0.000 1.192 264 D CA -0.111 53.932 54.000 0.072 0.000 0.882 264 D CB 0.260 41.117 40.800 0.095 0.000 1.038 264 D HN 0.432 nan 8.370 nan 0.000 0.499 265 L N 2.683 123.907 121.223 0.001 0.000 2.191 265 L HA -0.130 4.000 4.340 -0.351 0.000 0.212 265 L C 2.096 178.933 176.870 -0.056 0.000 1.103 265 L CA 0.785 55.600 54.840 -0.041 0.000 0.769 265 L CB -0.219 41.824 42.059 -0.027 0.000 0.908 265 L HN 0.374 nan 8.230 nan 0.000 0.438 266 E N 1.121 121.306 120.200 -0.025 0.000 2.046 266 E HA -0.207 3.932 4.350 -0.351 0.000 0.190 266 E C 2.143 178.725 176.600 -0.029 0.000 0.982 266 E CA 1.075 57.461 56.400 -0.023 0.000 0.800 266 E CB -0.232 29.465 29.700 -0.004 0.000 0.756 266 E HN 0.406 nan 8.360 nan 0.000 0.449 267 L N 0.004 121.224 121.223 -0.006 0.000 2.046 267 L HA -0.151 3.979 4.340 -0.351 0.000 0.208 267 L C 2.044 178.879 176.870 -0.059 0.000 1.077 267 L CA 1.976 56.827 54.840 0.019 0.000 0.747 267 L CB -0.604 41.507 42.059 0.087 0.000 0.896 267 L HN 0.168 nan 8.230 nan 0.000 0.432 268 T N 0.306 114.744 114.554 -0.192 0.000 2.708 268 T HA -0.170 3.970 4.350 -0.351 0.000 0.266 268 T C 1.956 176.388 174.700 -0.447 0.000 1.037 268 T CA 1.425 63.145 62.100 -0.634 0.000 1.146 268 T CB -0.481 68.021 68.868 -0.610 0.000 0.865 268 T HN 0.586 nan 8.240 nan 0.000 0.435 269 A N 1.910 124.593 122.820 -0.229 0.000 1.883 269 A HA -0.167 3.943 4.320 -0.351 0.000 0.217 269 A C 2.275 179.811 177.584 -0.080 0.000 1.186 269 A CA 1.664 53.622 52.037 -0.133 0.000 0.624 269 A CB -0.461 18.492 19.000 -0.077 0.000 0.822 269 A HN 0.466 nan 8.150 nan 0.000 0.444 270 K N -0.427 119.939 120.400 -0.058 0.000 2.026 270 K HA -0.115 3.994 4.320 -0.351 0.000 0.208 270 K C 1.801 178.404 176.600 0.004 0.000 1.048 270 K CA 1.332 57.611 56.287 -0.013 0.000 0.929 270 K CB -0.304 32.198 32.500 0.003 0.000 0.713 270 K HN 0.437 nan 8.250 nan 0.000 0.439 271 N N 1.106 119.803 118.700 -0.005 0.000 2.188 271 N HA -0.089 4.441 4.740 -0.351 0.000 0.184 271 N C 1.912 177.445 175.510 0.038 0.000 1.018 271 N CA 0.985 54.069 53.050 0.056 0.000 0.858 271 N CB -0.030 38.572 38.487 0.193 0.000 0.989 271 N HN 0.182 nan 8.380 nan 0.000 0.426 272 I N 0.986 121.531 120.570 -0.041 0.000 2.252 272 I HA -0.195 3.765 4.170 -0.351 0.000 0.245 272 I C 2.082 178.213 176.117 0.023 0.000 1.102 272 I CA 0.572 61.854 61.300 -0.030 0.000 1.385 272 I CB -0.048 37.894 38.000 -0.097 0.000 1.064 272 I HN 0.050 nan 8.210 nan 0.000 0.414 273 I N 1.077 121.693 120.570 0.077 0.000 2.179 273 I HA -0.266 3.694 4.170 -0.351 0.000 0.242 273 I C 2.858 179.104 176.117 0.215 0.000 1.088 273 I CA 1.752 63.184 61.300 0.220 0.000 1.357 273 I CB -1.336 36.750 38.000 0.144 0.000 1.051 273 I HN 0.173 nan 8.210 nan 0.000 0.409 274 A N 0.787 123.672 122.820 0.108 0.000 1.877 274 A HA -0.111 3.998 4.320 -0.351 0.000 0.216 274 A C 2.484 180.101 177.584 0.054 0.000 1.186 274 A CA 1.945 54.033 52.037 0.084 0.000 0.620 274 A CB -1.365 17.665 19.000 0.052 0.000 0.822 274 A HN 0.430 nan 8.150 nan 0.000 0.443 275 G N -0.897 107.916 108.800 0.022 0.000 2.408 275 G HA2 0.079 3.829 3.960 -0.351 0.000 0.217 275 G HA3 0.079 3.829 3.960 -0.351 0.000 0.217 275 G C 1.655 176.507 174.900 -0.079 0.000 1.150 275 G CA 1.335 46.425 45.100 -0.017 0.000 0.776 275 G HN 0.787 nan 8.290 nan 0.000 0.542 276 A N 0.060 122.786 122.820 -0.156 0.000 1.930 276 A HA 0.351 4.460 4.320 -0.351 0.000 0.215 276 A C 1.828 179.068 177.584 -0.574 0.000 1.176 276 A CA 0.789 52.578 52.037 -0.413 0.000 0.632 276 A CB -0.227 18.401 19.000 -0.619 0.000 0.819 276 A HN 0.286 nan 8.150 nan 0.000 0.445 277 F N 0.321 120.263 119.950 -0.014 0.000 2.695 277 F HA 0.289 4.605 4.527 -0.352 0.000 0.303 277 F C 1.639 177.437 175.800 -0.003 0.000 1.091 277 F CA -0.444 57.546 58.000 -0.017 0.000 1.300 277 F CB -0.284 38.707 39.000 -0.015 0.000 1.071 277 F HN 0.170 nan 8.300 nan 0.000 0.578 278 G N -0.651 108.216 108.800 0.112 0.000 2.305 278 G HA2 -0.028 3.721 3.960 -0.351 0.000 0.243 278 G HA3 -0.028 3.721 3.960 -0.351 0.000 0.243 278 G C -0.040 174.948 174.900 0.147 0.000 1.288 278 G CA 0.010 45.178 45.100 0.114 0.000 0.901 278 G HN 0.422 nan 8.290 nan 0.000 0.516 279 Y N 1.661 121.954 120.300 -0.012 0.000 3.491 279 Y HA -0.337 4.002 4.550 -0.352 0.000 0.215 279 Y C 1.404 177.283 175.900 -0.034 0.000 1.219 279 Y CA 0.800 58.874 58.100 -0.044 0.000 1.485 279 Y CB -1.828 36.565 38.460 -0.111 0.000 1.450 279 Y HN 1.193 nan 8.280 nan 0.000 0.603 280 S N -2.030 113.683 115.700 0.022 0.000 3.476 280 S HA -0.136 4.124 4.470 -0.351 0.000 0.309 280 S C 1.615 176.155 174.600 -0.099 0.000 1.222 280 S CA 1.531 59.718 58.200 -0.022 0.000 0.922 280 S CB -1.693 61.456 63.200 -0.084 0.000 1.023 280 S HN 2.361 nan 8.310 nan 0.000 0.591 281 G N 0.111 108.827 108.800 -0.140 0.000 2.159 281 G HA2 -0.316 3.434 3.960 -0.351 0.000 0.256 281 G HA3 -0.316 3.434 3.960 -0.351 0.000 0.256 281 G C -0.085 174.525 174.900 -0.482 0.000 0.977 281 G CA 0.398 45.354 45.100 -0.240 0.000 0.652 281 G HN 0.684 nan 8.290 nan 0.000 0.531 282 Q N 0.426 119.851 119.800 -0.625 0.000 3.179 282 Q HA 0.342 4.471 4.340 -0.351 0.000 0.328 282 Q C 0.654 176.061 176.000 -0.989 0.000 1.336 282 Q CA 0.223 55.320 55.803 -1.177 0.000 0.939 282 Q CB 0.141 28.396 28.738 -0.805 0.000 1.658 282 Q HN 0.480 nan 8.270 nan 0.000 0.486 283 R N -0.745 119.281 120.500 -0.790 0.000 2.673 283 R HA 0.295 4.425 4.340 -0.351 0.000 0.281 283 R C -0.026 176.286 176.300 0.020 0.000 0.991 283 R CA -0.627 55.361 56.100 -0.187 0.000 0.896 283 R CB 1.265 31.559 30.300 -0.011 0.000 1.201 283 R HN 0.264 nan 8.270 nan 0.000 0.457 284 C N 0.275 119.707 119.300 0.220 0.000 2.466 284 C HA -0.049 4.201 4.460 -0.351 0.000 0.278 284 C C 1.501 176.574 174.990 0.139 0.000 1.288 284 C CA 0.717 59.877 59.018 0.235 0.000 1.722 284 C CB -0.440 27.436 27.740 0.226 0.000 2.017 284 C HN 0.799 nan 8.230 nan 0.000 0.488 285 T N -0.296 114.337 114.554 0.132 0.000 3.005 285 T HA 0.675 4.815 4.350 -0.351 0.000 0.323 285 T C -0.530 174.195 174.700 0.041 0.000 1.131 285 T CA 0.103 62.272 62.100 0.114 0.000 0.977 285 T CB 0.388 69.349 68.868 0.155 0.000 1.055 285 T HN 0.492 nan 8.240 nan 0.000 0.562 286 A N 2.786 125.615 122.820 0.015 0.000 2.574 286 A HA 0.642 4.751 4.320 -0.351 0.000 0.297 286 A C -0.406 177.157 177.584 -0.035 0.000 1.062 286 A CA -0.943 51.077 52.037 -0.029 0.000 0.686 286 A CB 1.440 20.397 19.000 -0.072 0.000 1.285 286 A HN 0.633 nan 8.150 nan 0.000 0.403 287 V N 3.012 122.898 119.914 -0.047 0.000 2.425 287 V HA 0.061 3.971 4.120 -0.351 0.000 0.276 287 V C 0.946 176.989 176.094 -0.084 0.000 1.017 287 V CA 0.809 63.087 62.300 -0.038 0.000 1.062 287 V CB 0.097 31.905 31.823 -0.025 0.000 0.997 287 V HN 0.907 nan 8.190 nan 0.000 0.476 288 K N 4.925 125.291 120.400 -0.057 0.000 2.358 288 K HA 0.251 4.360 4.320 -0.351 0.000 0.200 288 K C 0.391 176.952 176.600 -0.064 0.000 1.030 288 K CA -0.090 56.155 56.287 -0.070 0.000 1.097 288 K CB 0.556 33.029 32.500 -0.045 0.000 0.862 288 K HN 0.795 nan 8.250 nan 0.000 0.534 289 R N -0.826 119.642 120.500 -0.054 0.000 2.579 289 R HA 0.303 4.433 4.340 -0.351 0.000 0.260 289 R C -1.458 174.819 176.300 -0.037 0.000 1.103 289 R CA -0.750 55.313 56.100 -0.063 0.000 0.942 289 R CB 0.972 31.212 30.300 -0.100 0.000 1.251 289 R HN -0.244 nan 8.270 nan 0.000 0.450 290 V N 4.292 124.185 119.914 -0.036 0.000 2.370 290 V HA 0.373 4.283 4.120 -0.351 0.000 0.283 290 V C -0.042 176.042 176.094 -0.018 0.000 1.023 290 V CA -0.706 61.587 62.300 -0.013 0.000 0.857 290 V CB 1.424 33.238 31.823 -0.015 0.000 0.985 290 V HN 0.581 nan 8.190 nan 0.000 0.443 291 L N 6.162 127.386 121.223 0.001 0.000 2.335 291 L HA 0.546 4.676 4.340 -0.351 0.000 0.268 291 L C -0.341 176.540 176.870 0.018 0.000 1.037 291 L CA -0.351 54.488 54.840 -0.001 0.000 0.895 291 L CB 1.340 43.400 42.059 0.001 0.000 1.266 291 L HN 0.469 nan 8.230 nan 0.000 0.439 292 V N 4.387 124.308 119.914 0.010 0.000 2.483 292 V HA 0.452 4.362 4.120 -0.351 0.000 0.295 292 V C 0.478 176.581 176.094 0.015 0.000 1.035 292 V CA -0.648 61.662 62.300 0.016 0.000 0.896 292 V CB 1.910 33.735 31.823 0.005 0.000 0.986 292 V HN 0.554 nan 8.190 nan 0.000 0.447 293 M N 4.008 123.621 119.600 0.022 0.000 2.252 293 M HA 0.108 4.378 4.480 -0.351 0.000 0.348 293 M C 1.270 177.580 176.300 0.016 0.000 1.334 293 M CA 0.410 55.722 55.300 0.021 0.000 1.071 293 M CB 0.400 33.015 32.600 0.026 0.000 1.763 293 M HN 0.968 nan 8.290 nan 0.000 0.452 294 E N 2.707 122.915 120.200 0.014 0.000 2.136 294 E HA -0.218 3.922 4.350 -0.351 0.000 0.202 294 E C 1.682 178.289 176.600 0.011 0.000 1.019 294 E CA 2.613 59.020 56.400 0.012 0.000 0.819 294 E CB 0.012 29.720 29.700 0.012 0.000 0.739 294 E HN 0.770 nan 8.360 nan 0.000 0.458 295 S N -0.873 114.835 115.700 0.013 0.000 2.442 295 S HA -0.146 4.114 4.470 -0.351 0.000 0.236 295 S C 1.769 176.376 174.600 0.011 0.000 1.007 295 S CA 1.258 59.466 58.200 0.013 0.000 0.965 295 S CB -0.362 62.847 63.200 0.015 0.000 0.773 295 S HN 0.359 nan 8.310 nan 0.000 0.504 296 V N -2.938 116.983 119.914 0.011 0.000 3.477 296 V HA 0.728 4.638 4.120 -0.351 0.000 0.297 296 V C 2.071 178.166 176.094 0.002 0.000 1.433 296 V CA 0.005 62.309 62.300 0.008 0.000 1.052 296 V CB -0.655 31.175 31.823 0.011 0.000 0.895 296 V HN 0.407 nan 8.190 nan 0.000 0.438 297 A N 1.362 124.184 122.820 0.003 0.000 1.865 297 A HA -0.187 3.922 4.320 -0.351 0.000 0.217 297 A C 1.866 179.449 177.584 -0.002 0.000 1.191 297 A CA 2.407 54.444 52.037 -0.000 0.000 0.623 297 A CB -0.803 18.199 19.000 0.003 0.000 0.826 297 A HN 0.517 nan 8.150 nan 0.000 0.444 298 D N -0.696 119.704 120.400 0.000 0.000 2.116 298 D HA -0.193 4.237 4.640 -0.351 0.000 0.193 298 D C 1.883 178.180 176.300 -0.005 0.000 0.998 298 D CA 1.664 55.664 54.000 -0.001 0.000 0.836 298 D CB -0.417 40.383 40.800 0.001 0.000 0.951 298 D HN 0.741 nan 8.370 nan 0.000 0.449 299 E N -0.300 119.897 120.200 -0.006 0.000 2.106 299 E HA -0.158 3.982 4.350 -0.351 0.000 0.192 299 E C 2.087 178.677 176.600 -0.016 0.000 0.984 299 E CA 0.401 56.796 56.400 -0.009 0.000 0.806 299 E CB -0.056 29.640 29.700 -0.006 0.000 0.750 299 E HN 0.100 nan 8.360 nan 0.000 0.458 300 L N 0.299 121.510 121.223 -0.020 0.000 2.056 300 L HA -0.112 4.017 4.340 -0.351 0.000 0.207 300 L C 2.211 179.065 176.870 -0.028 0.000 1.078 300 L CA 1.213 56.033 54.840 -0.033 0.000 0.749 300 L CB -0.350 41.683 42.059 -0.043 0.000 0.901 300 L HN 0.018 nan 8.230 nan 0.000 0.433 301 V N -0.124 119.780 119.914 -0.017 0.000 2.407 301 V HA -0.262 3.647 4.120 -0.351 0.000 0.248 301 V C 2.631 178.717 176.094 -0.012 0.000 1.055 301 V CA 1.798 64.093 62.300 -0.009 0.000 1.049 301 V CB -0.626 31.196 31.823 -0.001 0.000 0.662 301 V HN 0.562 nan 8.190 nan 0.000 0.455 302 E N 0.619 120.810 120.200 -0.015 0.000 2.106 302 E HA -0.181 3.959 4.350 -0.351 0.000 0.192 302 E C 2.143 178.730 176.600 -0.022 0.000 0.984 302 E CA 1.435 57.824 56.400 -0.018 0.000 0.806 302 E CB -0.199 29.492 29.700 -0.015 0.000 0.750 302 E HN 0.539 nan 8.360 nan 0.000 0.458 303 K N 0.035 120.421 120.400 -0.023 0.000 2.026 303 K HA -0.070 4.040 4.320 -0.351 0.000 0.208 303 K C 2.245 178.830 176.600 -0.025 0.000 1.048 303 K CA 1.624 57.896 56.287 -0.025 0.000 0.929 303 K CB -0.249 32.233 32.500 -0.030 0.000 0.713 303 K HN 0.213 nan 8.250 nan 0.000 0.439 304 I N 0.790 121.348 120.570 -0.019 0.000 2.226 304 I HA -0.289 3.671 4.170 -0.351 0.000 0.245 304 I C 2.728 178.838 176.117 -0.012 0.000 1.100 304 I CA 1.077 62.377 61.300 -0.001 0.000 1.374 304 I CB -0.305 37.706 38.000 0.017 0.000 1.057 304 I HN 0.204 nan 8.210 nan 0.000 0.413 305 R N 1.352 121.838 120.500 -0.022 0.000 2.083 305 R HA -0.207 3.923 4.340 -0.351 0.000 0.237 305 R C 2.130 178.395 176.300 -0.059 0.000 1.137 305 R CA 1.845 57.920 56.100 -0.041 0.000 0.951 305 R CB -0.159 30.119 30.300 -0.037 0.000 0.851 305 R HN 0.406 nan 8.270 nan 0.000 0.434 306 E N 0.354 120.525 120.200 -0.048 0.000 2.110 306 E HA -0.188 3.951 4.350 -0.351 0.000 0.193 306 E C 2.015 178.579 176.600 -0.061 0.000 0.988 306 E CA 1.223 57.593 56.400 -0.051 0.000 0.804 306 E CB -0.001 29.677 29.700 -0.037 0.000 0.745 306 E HN 0.422 nan 8.360 nan 0.000 0.458 307 K N 0.606 120.972 120.400 -0.057 0.000 2.148 307 K HA -0.065 4.045 4.320 -0.351 0.000 0.204 307 K C 2.175 178.704 176.600 -0.117 0.000 1.050 307 K CA 0.677 56.926 56.287 -0.063 0.000 0.942 307 K CB 0.025 32.505 32.500 -0.034 0.000 0.724 307 K HN -0.042 nan 8.250 nan 0.000 0.446 308 V N 1.868 121.685 119.914 -0.161 0.000 2.427 308 V HA -0.200 3.710 4.120 -0.351 0.000 0.248 308 V C 2.014 177.965 176.094 -0.239 0.000 1.051 308 V CA 1.486 63.601 62.300 -0.308 0.000 1.048 308 V CB -0.364 31.266 31.823 -0.322 0.000 0.666 308 V HN 0.296 nan 8.190 nan 0.000 0.456 309 L N -0.021 121.109 121.223 -0.154 0.000 2.456 309 L HA -0.028 4.102 4.340 -0.351 0.000 0.224 309 L C 2.325 179.135 176.870 -0.100 0.000 1.148 309 L CA 1.024 55.793 54.840 -0.119 0.000 0.825 309 L CB -0.549 41.457 42.059 -0.088 0.000 0.937 309 L HN 0.353 nan 8.230 nan 0.000 0.450 310 A N -0.444 122.317 122.820 -0.099 0.000 2.195 310 A HA 0.224 4.334 4.320 -0.351 0.000 0.210 310 A C 1.055 178.593 177.584 -0.077 0.000 1.165 310 A CA -0.230 51.763 52.037 -0.073 0.000 0.806 310 A CB -0.059 18.907 19.000 -0.057 0.000 0.847 310 A HN 0.206 nan 8.150 nan 0.000 0.482 311 L N 1.817 122.971 121.223 -0.114 0.000 2.485 311 L HA 0.158 4.288 4.340 -0.351 0.000 0.275 311 L C 0.935 177.758 176.870 -0.078 0.000 1.207 311 L CA -0.161 54.614 54.840 -0.109 0.000 0.855 311 L CB 0.589 42.533 42.059 -0.191 0.000 1.114 311 L HN 0.378 nan 8.230 nan 0.000 0.485 312 T N 0.811 115.337 114.554 -0.046 0.000 2.909 312 T HA 0.679 4.819 4.350 -0.351 0.000 0.289 312 T C -0.316 174.369 174.700 -0.025 0.000 1.005 312 T CA -0.635 61.447 62.100 -0.029 0.000 1.084 312 T CB 1.278 70.140 68.868 -0.011 0.000 0.975 312 T HN 0.338 nan 8.240 nan 0.000 0.509 313 I N 1.552 122.110 120.570 -0.020 0.000 2.533 313 I HA 0.713 4.672 4.170 -0.351 0.000 0.290 313 I C 0.693 176.810 176.117 -0.001 0.000 1.056 313 I CA -0.487 60.806 61.300 -0.013 0.000 1.057 313 I CB 1.883 39.867 38.000 -0.026 0.000 1.240 313 I HN 1.117 nan 8.210 nan 0.000 0.423 314 G N 4.601 113.408 108.800 0.012 0.000 2.455 314 G HA2 0.060 3.810 3.960 -0.351 0.000 0.223 314 G HA3 0.060 3.810 3.960 -0.351 0.000 0.223 314 G C -1.640 173.278 174.900 0.029 0.000 1.226 314 G CA -0.872 44.238 45.100 0.016 0.000 0.948 314 G HN 0.554 nan 8.290 nan 0.000 0.478 315 N N 1.430 120.148 118.700 0.030 0.000 2.515 315 N HA 0.435 4.965 4.740 -0.351 0.000 0.279 315 N C -1.798 173.744 175.510 0.053 0.000 1.164 315 N CA -1.370 51.703 53.050 0.039 0.000 0.982 315 N CB 2.127 40.632 38.487 0.031 0.000 1.170 315 N HN 0.126 nan 8.380 nan 0.000 0.474 316 P HA -0.238 nan 4.420 nan 0.000 0.216 316 P C 1.082 178.437 177.300 0.093 0.000 1.153 316 P CA 1.210 64.363 63.100 0.088 0.000 0.858 316 P CB 0.110 31.867 31.700 0.095 0.000 0.789 317 E N -0.428 119.811 120.200 0.065 0.000 2.268 317 E HA -0.184 3.955 4.350 -0.351 0.000 0.195 317 E C 0.575 177.193 176.600 0.030 0.000 0.995 317 E CA 1.249 57.670 56.400 0.036 0.000 0.836 317 E CB -0.930 28.766 29.700 -0.006 0.000 0.763 317 E HN 0.297 nan 8.360 nan 0.000 0.491 318 D N 1.439 121.861 120.400 0.037 0.000 2.339 318 D HA 0.005 4.435 4.640 -0.351 0.000 0.217 318 D C -0.290 176.037 176.300 0.044 0.000 1.050 318 D CA 0.156 54.174 54.000 0.030 0.000 0.856 318 D CB 0.035 40.847 40.800 0.020 0.000 0.922 318 D HN 0.093 nan 8.370 nan 0.000 0.518 319 D N 0.391 120.831 120.400 0.067 0.000 2.772 319 D HA -0.168 4.262 4.640 -0.351 0.000 0.233 319 D C 0.219 176.549 176.300 0.049 0.000 1.143 319 D CA 0.698 54.739 54.000 0.068 0.000 0.700 319 D CB -1.351 39.492 40.800 0.070 0.000 1.076 319 D HN 0.284 nan 8.370 nan 0.000 0.430 320 A N 0.258 123.107 122.820 0.047 0.000 2.425 320 A HA 0.125 4.234 4.320 -0.351 0.000 0.242 320 A C 1.382 178.993 177.584 0.046 0.000 1.077 320 A CA 0.109 52.168 52.037 0.037 0.000 0.781 320 A CB 0.584 19.604 19.000 0.032 0.000 1.020 320 A HN 0.029 nan 8.150 nan 0.000 0.494 321 D N 0.179 120.599 120.400 0.033 0.000 2.097 321 D HA -0.047 4.382 4.640 -0.351 0.000 0.197 321 D C 0.438 176.777 176.300 0.066 0.000 0.984 321 D CA 1.359 55.386 54.000 0.046 0.000 0.826 321 D CB -0.023 40.789 40.800 0.019 0.000 0.973 321 D HN 0.378 nan 8.370 nan 0.000 0.460 322 I N 2.369 122.963 120.570 0.040 0.000 2.307 322 I HA 0.128 4.088 4.170 -0.351 0.000 0.289 322 I C 0.620 176.764 176.117 0.044 0.000 1.021 322 I CA -0.147 61.179 61.300 0.043 0.000 1.224 322 I CB 0.703 38.710 38.000 0.011 0.000 1.376 322 I HN -0.155 nan 8.210 nan 0.000 0.470 323 T N 4.479 119.069 114.554 0.060 0.000 2.948 323 T HA 0.638 4.777 4.350 -0.351 0.000 0.285 323 T C -2.711 172.013 174.700 0.038 0.000 1.019 323 T CA -2.277 59.861 62.100 0.064 0.000 1.013 323 T CB 1.598 70.534 68.868 0.115 0.000 1.117 323 T HN 0.161 nan 8.240 nan 0.000 0.533 324 P HA 0.222 nan 4.420 nan 0.000 0.269 324 P C -0.208 177.100 177.300 0.013 0.000 1.209 324 P CA -0.417 62.698 63.100 0.025 0.000 0.776 324 P CB 0.321 32.040 31.700 0.031 0.000 0.876 325 L N 2.889 124.113 121.223 0.001 0.000 2.464 325 L HA 0.061 4.190 4.340 -0.351 0.000 0.264 325 L C 2.052 178.909 176.870 -0.023 0.000 1.199 325 L CA -0.351 54.480 54.840 -0.015 0.000 0.818 325 L CB 0.000 42.065 42.059 0.010 0.000 1.102 325 L HN 0.376 nan 8.230 nan 0.000 0.473 326 I N 0.691 121.222 120.570 -0.064 0.000 2.185 326 I HA -0.268 3.691 4.170 -0.351 0.000 0.246 326 I C 0.585 176.627 176.117 -0.126 0.000 1.088 326 I CA 1.816 63.022 61.300 -0.157 0.000 1.347 326 I CB -0.266 37.406 38.000 -0.547 0.000 1.041 326 I HN 0.919 nan 8.210 nan 0.000 0.415 327 D N -4.765 115.577 120.400 -0.096 0.000 2.665 327 D HA 0.186 4.615 4.640 -0.351 0.000 0.287 327 D C 0.566 176.852 176.300 -0.024 0.000 1.266 327 D CA -0.069 53.896 54.000 -0.059 0.000 0.830 327 D CB 0.285 41.039 40.800 -0.077 0.000 1.356 327 D HN -0.209 nan 8.370 nan 0.000 0.437 328 T N -0.655 113.891 114.554 -0.014 0.000 2.746 328 T HA -0.156 3.984 4.350 -0.351 0.000 0.267 328 T C 1.525 176.236 174.700 0.019 0.000 1.039 328 T CA 1.735 63.836 62.100 0.002 0.000 1.142 328 T CB -0.240 68.626 68.868 -0.004 0.000 0.866 328 T HN 0.517 nan 8.240 nan 0.000 0.444 329 K N 0.948 121.354 120.400 0.011 0.000 2.103 329 K HA -0.115 3.995 4.320 -0.351 0.000 0.207 329 K C 2.458 179.097 176.600 0.064 0.000 1.048 329 K CA 1.476 57.779 56.287 0.026 0.000 0.930 329 K CB -0.145 32.354 32.500 -0.002 0.000 0.716 329 K HN 0.190 nan 8.250 nan 0.000 0.444 330 S N 0.519 116.251 115.700 0.053 0.000 2.355 330 S HA -0.111 4.149 4.470 -0.351 0.000 0.222 330 S C 2.064 176.758 174.600 0.155 0.000 1.031 330 S CA 1.126 59.395 58.200 0.115 0.000 0.993 330 S CB -0.296 62.950 63.200 0.075 0.000 0.859 330 S HN 0.538 nan 8.310 nan 0.000 0.453 331 A N 2.119 124.994 122.820 0.092 0.000 1.940 331 A HA -0.182 3.928 4.320 -0.351 0.000 0.219 331 A C 1.781 179.416 177.584 0.085 0.000 1.176 331 A CA 1.794 53.878 52.037 0.078 0.000 0.631 331 A CB -0.742 18.286 19.000 0.046 0.000 0.814 331 A HN 0.359 nan 8.150 nan 0.000 0.446 332 D N -1.620 118.834 120.400 0.090 0.000 2.123 332 D HA -0.171 4.258 4.640 -0.351 0.000 0.196 332 D C 1.679 178.055 176.300 0.128 0.000 0.992 332 D CA 1.656 55.710 54.000 0.090 0.000 0.833 332 D CB -0.484 40.365 40.800 0.081 0.000 0.954 332 D HN 0.608 nan 8.370 nan 0.000 0.455 333 Y N 1.643 121.965 120.300 0.038 0.000 2.145 333 Y HA -0.198 4.141 4.550 -0.352 0.000 0.286 333 Y C 2.213 178.148 175.900 0.058 0.000 1.145 333 Y CA 1.014 59.142 58.100 0.047 0.000 1.148 333 Y CB -0.491 38.000 38.460 0.051 0.000 0.981 333 Y HN -0.202 nan 8.280 nan 0.000 0.507 334 V N 0.579 120.478 119.914 -0.025 0.000 2.407 334 V HA -0.293 3.617 4.120 -0.351 0.000 0.248 334 V C 2.315 178.365 176.094 -0.073 0.000 1.055 334 V CA 2.220 64.462 62.300 -0.097 0.000 1.049 334 V CB -0.744 31.104 31.823 0.041 0.000 0.662 334 V HN 0.402 nan 8.190 nan 0.000 0.455 335 E N 0.725 120.918 120.200 -0.013 0.000 2.077 335 E HA -0.151 3.988 4.350 -0.351 0.000 0.193 335 E C 2.242 178.833 176.600 -0.015 0.000 0.989 335 E CA 1.491 57.895 56.400 0.008 0.000 0.800 335 E CB -0.633 29.083 29.700 0.027 0.000 0.746 335 E HN 0.522 nan 8.360 nan 0.000 0.452 336 G N 0.203 108.977 108.800 -0.044 0.000 2.448 336 G HA2 -0.200 3.549 3.960 -0.351 0.000 0.219 336 G HA3 -0.200 3.549 3.960 -0.351 0.000 0.219 336 G C 1.470 176.314 174.900 -0.095 0.000 1.127 336 G CA 0.682 45.753 45.100 -0.048 0.000 0.766 336 G HN 0.246 nan 8.290 nan 0.000 0.552 337 L N -0.098 121.021 121.223 -0.174 0.000 2.179 337 L HA 0.157 4.287 4.340 -0.351 0.000 0.208 337 L C 2.714 179.515 176.870 -0.115 0.000 1.096 337 L CA 0.319 55.053 54.840 -0.175 0.000 0.779 337 L CB -0.184 41.723 42.059 -0.252 0.000 0.922 337 L HN 0.170 nan 8.230 nan 0.000 0.443 338 I N 0.017 120.569 120.570 -0.030 0.000 2.315 338 I HA -0.256 3.704 4.170 -0.351 0.000 0.248 338 I C 2.058 178.208 176.117 0.054 0.000 1.117 338 I CA 0.933 62.292 61.300 0.098 0.000 1.404 338 I CB -0.334 37.776 38.000 0.182 0.000 1.071 338 I HN 0.349 nan 8.210 nan 0.000 0.419 339 N N 0.770 119.480 118.700 0.017 0.000 2.106 339 N HA -0.204 4.325 4.740 -0.351 0.000 0.188 339 N C 1.514 177.007 175.510 -0.029 0.000 1.029 339 N CA 1.537 54.596 53.050 0.014 0.000 0.848 339 N CB -0.548 37.946 38.487 0.012 0.000 1.007 339 N HN 0.368 nan 8.380 nan 0.000 0.423 340 D N 0.435 120.799 120.400 -0.061 0.000 2.092 340 D HA -0.097 4.333 4.640 -0.351 0.000 0.193 340 D C 1.795 178.017 176.300 -0.129 0.000 0.994 340 D CA 1.731 55.686 54.000 -0.074 0.000 0.828 340 D CB -0.088 40.670 40.800 -0.071 0.000 0.963 340 D HN 0.243 nan 8.370 nan 0.000 0.450 341 A N 0.031 122.701 122.820 -0.250 0.000 1.877 341 A HA -0.222 3.888 4.320 -0.351 0.000 0.216 341 A C 2.165 179.557 177.584 -0.321 0.000 1.186 341 A CA 1.924 53.708 52.037 -0.422 0.000 0.620 341 A CB -1.028 17.429 19.000 -0.905 0.000 0.822 341 A HN 0.340 nan 8.150 nan 0.000 0.443 342 N N 0.109 118.692 118.700 -0.194 0.000 2.166 342 N HA -0.126 4.404 4.740 -0.351 0.000 0.186 342 N C 0.959 176.489 175.510 0.032 0.000 1.019 342 N CA 1.658 54.750 53.050 0.070 0.000 0.856 342 N CB -0.225 38.401 38.487 0.232 0.000 0.993 342 N HN 0.410 nan 8.380 nan 0.000 0.426 343 D N -0.345 120.053 120.400 -0.003 0.000 2.277 343 D HA -0.016 4.414 4.640 -0.351 0.000 0.208 343 D C 1.132 177.427 176.300 -0.008 0.000 0.962 343 D CA 0.720 54.722 54.000 0.002 0.000 0.865 343 D CB 0.029 40.830 40.800 0.001 0.000 0.939 343 D HN 0.338 nan 8.370 nan 0.000 0.510 344 K N -0.487 119.894 120.400 -0.032 0.000 2.444 344 K HA 0.188 4.298 4.320 -0.351 0.000 0.193 344 K C 1.019 177.607 176.600 -0.021 0.000 1.024 344 K CA 0.445 56.715 56.287 -0.029 0.000 1.077 344 K CB 0.948 33.421 32.500 -0.045 0.000 0.833 344 K HN 0.153 nan 8.250 nan 0.000 0.517 345 G N 0.610 109.403 108.800 -0.011 0.000 2.229 345 G HA2 -0.203 3.547 3.960 -0.351 0.000 0.189 345 G HA3 -0.203 3.547 3.960 -0.351 0.000 0.189 345 G C 0.229 175.144 174.900 0.024 0.000 1.000 345 G CA -0.178 44.927 45.100 0.009 0.000 0.663 345 G HN 0.392 nan 8.290 nan 0.000 0.493 346 A N 0.319 123.139 122.820 -0.000 0.000 2.448 346 A HA 0.580 4.689 4.320 -0.351 0.000 0.239 346 A C 0.639 178.353 177.584 0.217 0.000 1.080 346 A CA 1.449 53.520 52.037 0.057 0.000 0.779 346 A CB 0.227 19.151 19.000 -0.126 0.000 1.026 346 A HN 0.776 nan 8.150 nan 0.000 0.499 347 T N 2.038 116.739 114.554 0.245 0.000 2.781 347 T HA 0.509 4.649 4.350 -0.351 0.000 0.305 347 T C 0.235 175.029 174.700 0.157 0.000 1.001 347 T CA 0.379 62.587 62.100 0.181 0.000 0.950 347 T CB 0.691 69.612 68.868 0.088 0.000 0.955 347 T HN 0.975 nan 8.240 nan 0.000 0.471 348 A N 3.902 126.732 122.820 0.016 0.000 2.404 348 A HA 0.446 4.556 4.320 -0.351 0.000 0.273 348 A C 0.934 178.388 177.584 -0.217 0.000 1.144 348 A CA -0.359 51.432 52.037 -0.409 0.000 0.806 348 A CB -0.129 18.555 19.000 -0.525 0.000 1.080 348 A HN 0.975 nan 8.150 nan 0.000 0.509 349 L N 2.521 123.618 121.223 -0.210 0.000 2.667 349 L HA 0.175 4.305 4.340 -0.351 0.000 0.232 349 L C 0.525 177.318 176.870 -0.128 0.000 1.138 349 L CA 0.385 55.152 54.840 -0.122 0.000 0.921 349 L CB -0.366 41.648 42.059 -0.074 0.000 1.180 349 L HN 0.873 nan 8.230 nan 0.000 0.487 350 T N -3.602 110.847 114.554 -0.176 0.000 2.894 350 T HA 0.322 4.461 4.350 -0.351 0.000 0.309 350 T C -0.567 174.038 174.700 -0.158 0.000 1.208 350 T CA -0.937 61.074 62.100 -0.149 0.000 1.016 350 T CB 2.042 70.820 68.868 -0.151 0.000 1.192 350 T HN 0.201 nan 8.240 nan 0.000 0.491 351 E N 1.929 122.061 120.200 -0.114 0.000 2.415 351 E HA 0.337 4.477 4.350 -0.351 0.000 0.262 351 E C -0.698 175.848 176.600 -0.090 0.000 1.038 351 E CA -0.686 55.658 56.400 -0.093 0.000 0.921 351 E CB 0.434 30.096 29.700 -0.064 0.000 0.950 351 E HN 0.631 nan 8.360 nan 0.000 0.438 352 I N 2.930 123.458 120.570 -0.070 0.000 2.312 352 I HA 0.224 4.183 4.170 -0.351 0.000 0.291 352 I C 0.211 176.315 176.117 -0.022 0.000 1.031 352 I CA -0.208 61.067 61.300 -0.042 0.000 1.293 352 I CB 0.480 38.472 38.000 -0.014 0.000 1.403 352 I HN 0.551 nan 8.210 nan 0.000 0.484 353 K N 7.091 127.481 120.400 -0.017 0.000 2.543 353 K HA 0.560 4.670 4.320 -0.351 0.000 0.255 353 K C -1.350 175.249 176.600 -0.002 0.000 0.934 353 K CA -0.858 55.422 56.287 -0.011 0.000 0.810 353 K CB 2.360 34.849 32.500 -0.019 0.000 1.315 353 K HN 0.560 nan 8.250 nan 0.000 0.433 354 R N 3.142 123.644 120.500 0.003 0.000 2.533 354 R HA 0.278 4.407 4.340 -0.351 0.000 0.288 354 R C -1.508 174.795 176.300 0.005 0.000 1.039 354 R CA -0.464 55.640 56.100 0.007 0.000 0.909 354 R CB 1.788 32.096 30.300 0.014 0.000 1.195 354 R HN 0.708 nan 8.270 nan 0.000 0.438 355 E N 2.837 123.040 120.200 0.005 0.000 2.255 355 E HA 0.353 4.492 4.350 -0.351 0.000 0.256 355 E C 0.015 176.619 176.600 0.006 0.000 0.887 355 E CA -0.104 56.298 56.400 0.004 0.000 0.782 355 E CB 1.920 31.621 29.700 0.001 0.000 1.214 355 E HN 0.960 nan 8.360 nan 0.000 0.417 356 G N 4.049 112.852 108.800 0.005 0.000 2.561 356 G HA2 -0.347 3.403 3.960 -0.351 0.000 0.289 356 G HA3 -0.347 3.403 3.960 -0.351 0.000 0.289 356 G C 0.373 175.278 174.900 0.008 0.000 1.169 356 G CA 0.131 45.233 45.100 0.005 0.000 0.980 356 G HN 0.550 nan 8.290 nan 0.000 0.550 357 N N 0.439 119.145 118.700 0.010 0.000 2.238 357 N HA 0.288 4.818 4.740 -0.351 0.000 0.222 357 N C 0.039 175.558 175.510 0.015 0.000 1.133 357 N CA 0.045 53.102 53.050 0.013 0.000 0.854 357 N CB 0.628 39.120 38.487 0.009 0.000 1.041 357 N HN 0.483 nan 8.380 nan 0.000 0.510 358 L N 1.670 122.902 121.223 0.014 0.000 2.259 358 L HA 0.478 4.608 4.340 -0.351 0.000 0.288 358 L C -0.593 176.285 176.870 0.013 0.000 1.051 358 L CA -0.205 54.644 54.840 0.014 0.000 0.824 358 L CB 0.239 42.306 42.059 0.012 0.000 1.206 358 L HN -0.040 nan 8.230 nan 0.000 0.429 359 I N 4.799 125.380 120.570 0.017 0.000 2.336 359 I HA 0.246 4.205 4.170 -0.351 0.000 0.292 359 I C -0.030 176.095 176.117 0.014 0.000 0.991 359 I CA -0.589 60.723 61.300 0.019 0.000 1.227 359 I CB 1.167 39.187 38.000 0.033 0.000 1.366 359 I HN 0.571 nan 8.210 nan 0.000 0.466 360 C N 7.911 127.210 119.300 -0.003 0.000 2.676 360 C HA 0.177 4.427 4.460 -0.351 0.000 0.416 360 C C -1.699 173.277 174.990 -0.023 0.000 1.299 360 C CA -0.772 58.231 59.018 -0.025 0.000 2.048 360 C CB -0.446 27.268 27.740 -0.042 0.000 2.713 360 C HN 0.511 nan 8.230 nan 0.000 0.624 361 P HA 0.244 nan 4.420 nan 0.000 0.268 361 P C -0.770 176.485 177.300 -0.074 0.000 1.204 361 P CA 0.506 63.561 63.100 -0.075 0.000 0.768 361 P CB 0.668 32.131 31.700 -0.395 0.000 0.842 362 I N 3.428 124.036 120.570 0.063 0.000 2.619 362 I HA 0.368 4.328 4.170 -0.351 0.000 0.292 362 I C -1.522 174.622 176.117 0.045 0.000 1.100 362 I CA -1.534 59.746 61.300 -0.033 0.000 1.043 362 I CB 2.096 40.018 38.000 -0.129 0.000 1.239 362 I HN 0.120 nan 8.210 nan 0.000 0.420 363 L N 7.737 128.919 121.223 -0.069 0.000 2.296 363 L HA 0.580 4.709 4.340 -0.351 0.000 0.286 363 L C -1.808 174.984 176.870 -0.130 0.000 1.023 363 L CA 0.137 54.978 54.840 0.002 0.000 0.812 363 L CB 1.162 43.231 42.059 0.017 0.000 1.223 363 L HN 0.436 nan 8.230 nan 0.000 0.421 364 F N 3.738 123.705 119.950 0.028 0.000 2.402 364 F HA 0.403 4.719 4.527 -0.351 0.000 0.355 364 F C 0.206 176.003 175.800 -0.006 0.000 1.123 364 F CA -0.531 57.471 58.000 0.005 0.000 1.021 364 F CB 1.282 40.279 39.000 -0.006 0.000 1.160 364 F HN 0.515 nan 8.300 nan 0.000 0.451 365 D N 2.745 123.270 120.400 0.209 0.000 2.332 365 D HA 0.330 4.759 4.640 -0.351 0.000 0.252 365 D C -0.236 176.128 176.300 0.105 0.000 1.050 365 D CA -0.183 53.885 54.000 0.112 0.000 0.970 365 D CB 0.897 41.736 40.800 0.064 0.000 1.141 365 D HN 0.288 nan 8.370 nan 0.000 0.485 366 K N 0.045 120.476 120.400 0.052 0.000 3.125 366 K HA -0.082 4.027 4.320 -0.351 0.000 0.268 366 K C -0.850 175.753 176.600 0.004 0.000 1.078 366 K CA 0.212 56.517 56.287 0.028 0.000 0.775 366 K CB -2.477 30.045 32.500 0.037 0.000 1.253 366 K HN 0.221 nan 8.250 nan 0.000 0.486 367 V N 1.396 121.300 119.914 -0.017 0.000 2.546 367 V HA 0.298 4.207 4.120 -0.351 0.000 0.284 367 V C 1.208 177.256 176.094 -0.076 0.000 1.050 367 V CA 0.051 62.309 62.300 -0.070 0.000 0.981 367 V CB 1.630 33.394 31.823 -0.099 0.000 0.990 367 V HN 0.504 nan 8.190 nan 0.000 0.474 368 T N -0.236 114.272 114.554 -0.075 0.000 2.940 368 T HA 0.282 4.421 4.350 -0.351 0.000 0.288 368 T C 1.101 175.770 174.700 -0.052 0.000 1.033 368 T CA 0.128 62.201 62.100 -0.046 0.000 1.033 368 T CB 1.527 70.390 68.868 -0.008 0.000 1.079 368 T HN 0.793 nan 8.240 nan 0.000 0.496 369 T N -2.094 112.466 114.554 0.010 0.000 3.139 369 T HA -0.099 4.040 4.350 -0.351 0.000 0.267 369 T C 1.079 175.990 174.700 0.351 0.000 1.164 369 T CA 1.389 63.586 62.100 0.161 0.000 1.075 369 T CB -0.766 68.325 68.868 0.371 0.000 0.904 369 T HN 0.846 nan 8.240 nan 0.000 0.540 370 D N -0.123 120.377 120.400 0.166 0.000 2.339 370 D HA 0.109 4.538 4.640 -0.351 0.000 0.217 370 D C 0.536 176.901 176.300 0.109 0.000 1.050 370 D CA -0.110 53.975 54.000 0.142 0.000 0.856 370 D CB -0.159 40.688 40.800 0.078 0.000 0.922 370 D HN 0.409 nan 8.370 nan 0.000 0.518 371 M N 0.167 119.810 119.600 0.072 0.000 2.423 371 M HA 0.395 4.664 4.480 -0.351 0.000 0.335 371 M C 1.102 177.439 176.300 0.063 0.000 1.177 371 M CA -0.721 54.586 55.300 0.012 0.000 1.038 371 M CB 1.910 34.458 32.600 -0.087 0.000 1.641 371 M HN -0.200 nan 8.290 nan 0.000 0.455 372 R N 0.574 121.103 120.500 0.049 0.000 2.105 372 R HA -0.144 3.986 4.340 -0.351 0.000 0.239 372 R C 1.780 178.108 176.300 0.046 0.000 1.135 372 R CA 1.160 57.316 56.100 0.093 0.000 0.967 372 R CB -0.405 29.921 30.300 0.044 0.000 0.861 372 R HN 0.511 nan 8.270 nan 0.000 0.442 373 L N 0.740 121.925 121.223 -0.065 0.000 2.353 373 L HA -0.073 4.057 4.340 -0.351 0.000 0.220 373 L C 2.019 178.807 176.870 -0.136 0.000 1.133 373 L CA 1.432 56.211 54.840 -0.103 0.000 0.798 373 L CB -0.358 41.590 42.059 -0.184 0.000 0.922 373 L HN 0.118 nan 8.230 nan 0.000 0.445 374 A N -2.151 120.530 122.820 -0.232 0.000 2.067 374 A HA -0.096 4.014 4.320 -0.351 0.000 0.217 374 A C 1.583 178.743 177.584 -0.707 0.000 1.156 374 A CA 1.365 53.080 52.037 -0.537 0.000 0.683 374 A CB -0.614 17.939 19.000 -0.744 0.000 0.808 374 A HN 0.659 nan 8.150 nan 0.000 0.455 375 W N -0.706 120.627 121.300 0.056 0.000 3.520 375 W HA 0.273 4.723 4.660 -0.351 0.000 0.223 375 W C 0.312 176.937 176.519 0.176 0.000 1.110 375 W CA -0.396 57.012 57.345 0.105 0.000 1.552 375 W CB 0.282 29.789 29.460 0.079 0.000 0.775 375 W HN 0.021 nan 8.180 nan 0.000 0.794 376 E N 2.346 122.753 120.200 0.345 0.000 2.360 376 E HA 0.048 4.188 4.350 -0.351 0.000 0.269 376 E C -0.235 176.515 176.600 0.251 0.000 1.022 376 E CA -0.134 56.462 56.400 0.327 0.000 0.887 376 E CB 0.928 30.799 29.700 0.285 0.000 0.990 376 E HN 0.010 nan 8.360 nan 0.000 0.426 377 E N 4.737 125.095 120.200 0.263 0.000 2.166 377 E HA 0.035 4.174 4.350 -0.351 0.000 0.279 377 E C -1.884 174.903 176.600 0.311 0.000 1.095 377 E CA -1.654 54.846 56.400 0.166 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 0.041 nan 4.420 nan 0.000 0.216 378 P C -0.316 177.251 177.300 0.445 0.000 1.156 378 P CA 0.164 63.428 63.100 0.274 0.000 0.855 378 P CB 0.170 31.925 31.700 0.093 0.000 0.786 379 F N -1.066 118.949 119.950 0.108 0.000 3.006 379 F HA -0.048 4.269 4.527 -0.350 0.000 0.318 379 F C 0.478 176.323 175.800 0.075 0.000 0.936 379 F CA 0.898 58.956 58.000 0.096 0.000 1.151 379 F CB -1.486 37.606 39.000 0.154 0.000 1.212 379 F HN 0.099 nan 8.300 nan 0.000 0.687 380 G N -0.179 108.665 108.800 0.074 0.000 2.684 380 G HA2 0.647 4.397 3.960 -0.351 0.000 0.290 380 G HA3 0.647 4.397 3.960 -0.351 0.000 0.290 380 G C -3.057 171.856 174.900 0.021 0.000 1.425 380 G CA -0.901 44.225 45.100 0.044 0.000 0.822 380 G HN -0.133 nan 8.290 nan 0.000 0.482 381 P HA 0.248 nan 4.420 nan 0.000 0.226 381 P C -0.545 176.908 177.300 0.255 0.000 1.783 381 P CA 0.046 63.269 63.100 0.205 0.000 0.980 381 P CB 0.550 32.404 31.700 0.256 0.000 1.967 382 V N 4.142 124.124 119.914 0.114 0.000 2.569 382 V HA 0.468 4.377 4.120 -0.351 0.000 0.301 382 V C -1.376 174.746 176.094 0.046 0.000 1.044 382 V CA -1.126 61.261 62.300 0.145 0.000 0.874 382 V CB 2.199 34.117 31.823 0.158 0.000 1.002 382 V HN 0.085 nan 8.190 nan 0.000 0.424 383 L N 10.297 131.572 121.223 0.086 0.000 2.325 383 L HA 0.836 4.965 4.340 -0.351 0.000 0.281 383 L C -2.602 174.325 176.870 0.095 0.000 1.004 383 L CA -1.605 53.238 54.840 0.005 0.000 0.823 383 L CB 2.450 44.459 42.059 -0.084 0.000 1.236 383 L HN 0.507 nan 8.230 nan 0.000 0.415 384 P HA 0.339 nan 4.420 nan 0.000 0.294 384 P C -1.248 176.056 177.300 0.006 0.000 1.294 384 P CA -0.430 62.696 63.100 0.045 0.000 0.827 384 P CB 1.763 33.440 31.700 -0.039 0.000 0.992 385 I N 4.872 125.457 120.570 0.026 0.000 2.339 385 I HA 0.408 4.367 4.170 -0.351 0.000 0.290 385 I C 0.558 176.664 176.117 -0.018 0.000 0.994 385 I CA -0.811 60.491 61.300 0.004 0.000 1.191 385 I CB 0.949 38.962 38.000 0.022 0.000 1.343 385 I HN 0.268 nan 8.210 nan 0.000 0.458 386 I N 6.360 126.906 120.570 -0.040 0.000 2.382 386 I HA 0.381 4.340 4.170 -0.351 0.000 0.286 386 I C 0.228 176.328 176.117 -0.028 0.000 1.002 386 I CA -0.708 60.560 61.300 -0.052 0.000 1.135 386 I CB 1.378 39.317 38.000 -0.102 0.000 1.288 386 I HN 0.421 nan 8.210 nan 0.000 0.448 387 R N 4.997 125.488 120.500 -0.015 0.000 2.357 387 R HA 0.605 4.735 4.340 -0.351 0.000 0.296 387 R C -0.455 175.845 176.300 -0.000 0.000 1.052 387 R CA -0.490 55.607 56.100 -0.004 0.000 0.988 387 R CB 1.589 31.890 30.300 0.002 0.000 1.025 387 R HN 0.537 nan 8.270 nan 0.000 0.469 388 V N -1.430 118.488 119.914 0.006 0.000 3.126 388 V HA 0.561 4.471 4.120 -0.351 0.000 0.314 388 V C 0.597 176.700 176.094 0.015 0.000 1.138 388 V CA -0.587 61.721 62.300 0.012 0.000 1.034 388 V CB 2.023 33.855 31.823 0.015 0.000 1.075 388 V HN 0.936 nan 8.190 nan 0.000 0.442 389 T N -2.192 112.373 114.554 0.018 0.000 3.040 389 T HA 0.436 4.576 4.350 -0.351 0.000 0.266 389 T C 0.505 175.216 174.700 0.020 0.000 1.005 389 T CA 0.517 62.628 62.100 0.018 0.000 0.906 389 T CB -0.398 68.481 68.868 0.017 0.000 1.082 389 T HN 1.710 nan 8.240 nan 0.000 0.531 390 S N -0.580 115.133 115.700 0.021 0.000 2.565 390 S HA 0.519 4.779 4.470 -0.351 0.000 0.269 390 S C 0.546 175.160 174.600 0.024 0.000 1.153 390 S CA -0.475 57.738 58.200 0.022 0.000 0.835 390 S CB 1.457 64.670 63.200 0.022 0.000 1.122 390 S HN -0.106 nan 8.310 nan 0.000 0.462 391 V N 1.504 121.432 119.914 0.024 0.000 2.515 391 V HA -0.101 3.808 4.120 -0.351 0.000 0.250 391 V C 2.699 178.807 176.094 0.023 0.000 1.058 391 V CA 2.257 64.571 62.300 0.023 0.000 1.064 391 V CB -1.012 30.824 31.823 0.022 0.000 0.675 391 V HN 1.033 nan 8.190 nan 0.000 0.461 392 E N 0.391 120.605 120.200 0.023 0.000 2.110 392 E HA -0.291 3.849 4.350 -0.351 0.000 0.193 392 E C 2.262 178.879 176.600 0.028 0.000 0.988 392 E CA 1.592 58.006 56.400 0.023 0.000 0.804 392 E CB -0.033 29.680 29.700 0.022 0.000 0.745 392 E HN 0.752 nan 8.360 nan 0.000 0.458 393 E N -0.125 120.093 120.200 0.029 0.000 2.072 393 E HA -0.172 3.968 4.350 -0.351 0.000 0.191 393 E C 1.939 178.562 176.600 0.039 0.000 0.985 393 E CA 0.890 57.312 56.400 0.035 0.000 0.801 393 E CB -0.121 29.598 29.700 0.032 0.000 0.750 393 E HN 0.315 nan 8.360 nan 0.000 0.452 394 A N 1.171 124.010 122.820 0.031 0.000 1.933 394 A HA -0.157 3.952 4.320 -0.351 0.000 0.218 394 A C 2.137 179.742 177.584 0.036 0.000 1.175 394 A CA 1.265 53.319 52.037 0.029 0.000 0.628 394 A CB -0.572 18.443 19.000 0.025 0.000 0.814 394 A HN 0.341 nan 8.150 nan 0.000 0.444 395 I N -0.666 119.924 120.570 0.033 0.000 2.315 395 I HA -0.229 3.730 4.170 -0.351 0.000 0.248 395 I C 2.449 178.596 176.117 0.049 0.000 1.117 395 I CA 1.447 62.767 61.300 0.033 0.000 1.404 395 I CB -0.468 37.545 38.000 0.023 0.000 1.071 395 I HN 0.431 nan 8.210 nan 0.000 0.419 396 E N 1.123 121.355 120.200 0.055 0.000 2.047 396 E HA -0.174 3.966 4.350 -0.351 0.000 0.191 396 E C 2.302 178.971 176.600 0.115 0.000 0.987 396 E CA 1.234 57.675 56.400 0.069 0.000 0.799 396 E CB -0.047 29.689 29.700 0.060 0.000 0.752 396 E HN 0.460 nan 8.360 nan 0.000 0.449 397 I N 0.654 121.301 120.570 0.129 0.000 2.226 397 I HA -0.264 3.696 4.170 -0.351 0.000 0.245 397 I C 2.639 178.892 176.117 0.226 0.000 1.100 397 I CA 0.689 62.113 61.300 0.205 0.000 1.374 397 I CB -0.286 37.773 38.000 0.098 0.000 1.057 397 I HN 0.071 nan 8.210 nan 0.000 0.413 398 S N 1.194 116.972 115.700 0.130 0.000 2.348 398 S HA -0.169 4.091 4.470 -0.351 0.000 0.221 398 S C 1.795 176.485 174.600 0.151 0.000 1.033 398 S CA 1.705 59.977 58.200 0.120 0.000 1.010 398 S CB -0.246 62.994 63.200 0.066 0.000 0.891 398 S HN 0.408 nan 8.310 nan 0.000 0.442 399 N N 1.014 119.781 118.700 0.112 0.000 2.520 399 N HA -0.018 4.512 4.740 -0.351 0.000 0.185 399 N C 1.437 177.002 175.510 0.092 0.000 1.068 399 N CA 0.583 53.684 53.050 0.086 0.000 0.911 399 N CB -0.309 38.208 38.487 0.050 0.000 0.961 399 N HN 0.346 nan 8.380 nan 0.000 0.446 400 K N 0.915 121.403 120.400 0.147 0.000 2.283 400 K HA 0.065 4.174 4.320 -0.351 0.000 0.202 400 K C 0.630 177.248 176.600 0.029 0.000 1.048 400 K CA 0.129 56.464 56.287 0.080 0.000 0.948 400 K CB -0.203 32.388 32.500 0.151 0.000 0.742 400 K HN -0.013 nan 8.250 nan 0.000 0.458 401 S N 0.642 116.489 115.700 0.244 0.000 2.579 401 S HA -0.028 4.232 4.470 -0.351 0.000 0.275 401 S C 1.059 175.689 174.600 0.050 0.000 1.345 401 S CA -0.129 58.223 58.200 0.254 0.000 1.031 401 S CB 0.592 64.038 63.200 0.411 0.000 0.892 401 S HN 0.469 nan 8.310 nan 0.000 0.529 402 E N 2.105 122.256 120.200 -0.082 0.000 2.371 402 E HA -0.053 4.086 4.350 -0.351 0.000 0.194 402 E C -0.565 175.903 176.600 -0.220 0.000 1.012 402 E CA 0.485 56.749 56.400 -0.227 0.000 0.860 402 E CB -0.094 29.370 29.700 -0.393 0.000 0.811 402 E HN 0.696 nan 8.360 nan 0.000 0.502 403 Y N 0.250 120.592 120.300 0.070 0.000 2.354 403 Y HA 0.536 4.876 4.550 -0.349 0.000 0.322 403 Y C 1.046 176.974 175.900 0.046 0.000 1.253 403 Y CA -0.139 57.998 58.100 0.060 0.000 1.272 403 Y CB 1.966 40.476 38.460 0.084 0.000 1.255 403 Y HN 0.015 nan 8.280 nan 0.000 0.500 404 G N 1.515 110.436 108.800 0.202 0.000 4.775 404 G HA2 0.235 3.984 3.960 -0.351 0.000 0.222 404 G HA3 0.235 3.984 3.960 -0.351 0.000 0.222 404 G C -0.256 174.668 174.900 0.039 0.000 0.974 404 G CA -0.209 44.948 45.100 0.096 0.000 0.614 404 G HN 0.555 nan 8.290 nan 0.000 0.427 405 L N -0.134 121.115 121.223 0.043 0.000 2.056 405 L HA 0.487 4.617 4.340 -0.351 0.000 0.202 405 L C 1.117 177.974 176.870 -0.021 0.000 1.086 405 L CA 1.864 56.690 54.840 -0.023 0.000 0.758 405 L CB -0.210 41.853 42.059 0.006 0.000 0.912 405 L HN 0.409 nan 8.230 nan 0.000 0.446 406 Q N -2.163 117.657 119.800 0.034 0.000 2.626 406 Q HA 0.713 4.843 4.340 -0.351 0.000 0.300 406 Q C -1.639 174.391 176.000 0.050 0.000 0.988 406 Q CA -0.589 55.246 55.803 0.054 0.000 0.761 406 Q CB 2.245 31.068 28.738 0.142 0.000 1.494 406 Q HN 0.268 nan 8.270 nan 0.000 0.439 407 A N 0.449 123.295 122.820 0.044 0.000 2.594 407 A HA 0.780 4.890 4.320 -0.351 0.000 0.295 407 A C -1.403 176.180 177.584 -0.002 0.000 1.071 407 A CA -0.516 51.532 52.037 0.018 0.000 0.685 407 A CB 2.104 21.096 19.000 -0.013 0.000 1.285 407 A HN 0.429 nan 8.150 nan 0.000 0.405 408 S N 0.128 115.810 115.700 -0.030 0.000 2.532 408 S HA 0.783 5.042 4.470 -0.351 0.000 0.301 408 S C -0.784 173.682 174.600 -0.223 0.000 1.083 408 S CA -0.341 57.763 58.200 -0.160 0.000 1.025 408 S CB 0.977 64.107 63.200 -0.118 0.000 1.056 408 S HN 0.516 nan 8.310 nan 0.000 0.494 409 I N 2.638 122.953 120.570 -0.425 0.000 2.468 409 I HA 0.373 4.333 4.170 -0.351 0.000 0.285 409 I C -1.568 174.274 176.117 -0.458 0.000 1.039 409 I CA -0.414 60.707 61.300 -0.299 0.000 1.074 409 I CB 1.324 39.179 38.000 -0.241 0.000 1.228 409 I HN 0.489 nan 8.210 nan 0.000 0.436 410 F N 4.436 124.369 119.950 -0.028 0.000 2.361 410 F HA 0.619 4.935 4.527 -0.351 0.000 0.364 410 F C 0.533 176.338 175.800 0.009 0.000 1.120 410 F CA -0.335 57.663 58.000 -0.003 0.000 1.102 410 F CB 1.697 40.703 39.000 0.011 0.000 1.183 410 F HN 0.366 nan 8.300 nan 0.000 0.476 411 T N 1.492 116.127 114.554 0.135 0.000 2.733 411 T HA 0.243 4.383 4.350 -0.351 0.000 0.312 411 T C -0.209 174.609 174.700 0.196 0.000 1.590 411 T CA -0.695 61.483 62.100 0.129 0.000 1.005 411 T CB 1.225 70.133 68.868 0.067 0.000 1.528 411 T HN 0.411 nan 8.240 nan 0.000 0.496 412 N N 1.335 120.155 118.700 0.200 0.000 2.205 412 N HA 0.169 4.699 4.740 -0.351 0.000 0.201 412 N C -0.748 174.931 175.510 0.282 0.000 1.128 412 N CA -0.015 53.183 53.050 0.247 0.000 0.867 412 N CB 0.497 39.072 38.487 0.147 0.000 0.996 412 N HN 0.549 nan 8.380 nan 0.000 0.503 413 D N 0.041 120.596 120.400 0.258 0.000 2.467 413 D HA 0.132 4.562 4.640 -0.351 0.000 0.220 413 D C 0.500 176.991 176.300 0.320 0.000 1.103 413 D CA -0.538 53.603 54.000 0.236 0.000 0.886 413 D CB 0.176 41.056 40.800 0.135 0.000 1.025 413 D HN -0.174 nan 8.370 nan 0.000 0.514 414 F N 3.186 123.184 119.950 0.079 0.000 2.163 414 F HA 0.070 4.386 4.527 -0.351 0.000 0.297 414 F C -0.620 175.295 175.800 0.192 0.000 1.094 414 F CA 0.085 58.168 58.000 0.138 0.000 1.290 414 F CB -1.473 37.616 39.000 0.148 0.000 1.017 414 F HN 0.400 nan 8.300 nan 0.000 0.483 415 P HA -0.186 nan 4.420 nan 0.000 0.216 415 P C 1.741 179.140 177.300 0.166 0.000 1.150 415 P CA 1.670 64.874 63.100 0.174 0.000 0.837 415 P CB -0.118 31.639 31.700 0.096 0.000 0.786 416 R N -0.201 120.379 120.500 0.133 0.000 2.075 416 R HA -0.057 4.073 4.340 -0.351 0.000 0.232 416 R C 2.048 178.384 176.300 0.061 0.000 1.126 416 R CA 1.502 57.654 56.100 0.087 0.000 0.963 416 R CB -0.769 29.573 30.300 0.070 0.000 0.858 416 R HN 0.056 nan 8.270 nan 0.000 0.435 417 A N 0.159 123.000 122.820 0.035 0.000 1.933 417 A HA -0.152 3.957 4.320 -0.351 0.000 0.218 417 A C 1.907 179.427 177.584 -0.106 0.000 1.175 417 A CA 1.068 53.048 52.037 -0.096 0.000 0.628 417 A CB -0.636 18.198 19.000 -0.278 0.000 0.814 417 A HN 0.386 nan 8.150 nan 0.000 0.444 418 F N 0.295 120.189 119.950 -0.094 0.000 2.186 418 F HA 0.007 4.324 4.527 -0.350 0.000 0.299 418 F C 2.551 178.322 175.800 -0.049 0.000 1.090 418 F CA 1.226 59.184 58.000 -0.071 0.000 1.307 418 F CB -0.468 38.513 39.000 -0.032 0.000 1.019 418 F HN 0.293 nan 8.300 nan 0.000 0.489 419 G N 0.105 108.991 108.800 0.144 0.000 2.402 419 G HA2 -0.205 3.545 3.960 -0.351 0.000 0.216 419 G HA3 -0.205 3.545 3.960 -0.351 0.000 0.216 419 G C 1.760 176.674 174.900 0.024 0.000 1.162 419 G CA 0.961 46.107 45.100 0.077 0.000 0.777 419 G HN 0.344 nan 8.290 nan 0.000 0.539 420 I N 1.455 122.024 120.570 -0.003 0.000 2.226 420 I HA -0.174 3.785 4.170 -0.351 0.000 0.245 420 I C 3.300 179.384 176.117 -0.055 0.000 1.100 420 I CA 0.950 62.234 61.300 -0.027 0.000 1.374 420 I CB -0.253 37.723 38.000 -0.040 0.000 1.057 420 I HN 0.236 nan 8.210 nan 0.000 0.413 421 A N 0.545 123.302 122.820 -0.105 0.000 1.940 421 A HA -0.243 3.867 4.320 -0.351 0.000 0.219 421 A C 2.168 179.695 177.584 -0.095 0.000 1.176 421 A CA 1.786 53.732 52.037 -0.151 0.000 0.631 421 A CB -0.611 18.209 19.000 -0.299 0.000 0.814 421 A HN 0.497 nan 8.150 nan 0.000 0.446 422 E N -0.577 119.596 120.200 -0.046 0.000 2.204 422 E HA -0.185 3.955 4.350 -0.351 0.000 0.194 422 E C 2.061 178.652 176.600 -0.016 0.000 0.989 422 E CA 1.132 57.522 56.400 -0.016 0.000 0.824 422 E CB -0.127 29.584 29.700 0.020 0.000 0.756 422 E HN 0.771 nan 8.360 nan 0.000 0.477 423 Q N 0.106 119.896 119.800 -0.016 0.000 2.354 423 Q HA 0.090 4.220 4.340 -0.351 0.000 0.203 423 Q C 0.438 176.432 176.000 -0.011 0.000 0.933 423 Q CA 0.134 55.932 55.803 -0.009 0.000 0.901 423 Q CB 0.322 29.059 28.738 -0.002 0.000 1.007 423 Q HN 0.225 nan 8.270 nan 0.000 0.495 424 L N 2.258 123.467 121.223 -0.024 0.000 2.410 424 L HA 0.057 4.187 4.340 -0.351 0.000 0.273 424 L C 0.071 176.930 176.870 -0.019 0.000 1.144 424 L CA 0.100 54.929 54.840 -0.019 0.000 0.863 424 L CB 0.495 42.533 42.059 -0.035 0.000 1.140 424 L HN 0.064 nan 8.230 nan 0.000 0.463 425 E N 3.638 123.837 120.200 -0.002 0.000 1.972 425 E HA 0.186 4.325 4.350 -0.351 0.000 0.292 425 E C -0.468 176.130 176.600 -0.002 0.000 1.193 425 E CA -0.226 56.172 56.400 -0.003 0.000 1.228 425 E CB 0.229 29.933 29.700 0.007 0.000 1.167 425 E HN 0.441 nan 8.360 nan 0.000 0.479 426 V N -2.759 117.142 119.914 -0.022 0.000 3.167 426 V HA 0.707 4.616 4.120 -0.351 0.000 0.310 426 V C 0.942 176.999 176.094 -0.061 0.000 1.207 426 V CA -0.580 61.702 62.300 -0.030 0.000 1.059 426 V CB 1.332 33.141 31.823 -0.024 0.000 1.079 426 V HN 0.252 nan 8.190 nan 0.000 0.446 427 G N 0.003 108.753 108.800 -0.082 0.000 2.437 427 G HA2 0.320 4.070 3.960 -0.351 0.000 0.212 427 G HA3 0.320 4.070 3.960 -0.351 0.000 0.212 427 G C 0.496 175.325 174.900 -0.118 0.000 1.174 427 G CA 0.978 46.009 45.100 -0.115 0.000 0.811 427 G HN 0.840 nan 8.290 nan 0.000 0.537 428 T N -0.001 114.493 114.554 -0.100 0.000 2.876 428 T HA 0.570 4.710 4.350 -0.351 0.000 0.289 428 T C -1.157 173.455 174.700 -0.146 0.000 1.014 428 T CA -0.359 61.660 62.100 -0.135 0.000 0.986 428 T CB 2.773 71.590 68.868 -0.085 0.000 1.021 428 T HN -0.057 nan 8.240 nan 0.000 0.458 429 V N 3.226 122.987 119.914 -0.255 0.000 2.444 429 V HA 0.372 4.282 4.120 -0.351 0.000 0.294 429 V C -0.883 174.992 176.094 -0.364 0.000 1.022 429 V CA -0.871 61.281 62.300 -0.246 0.000 0.850 429 V CB 1.259 32.923 31.823 -0.264 0.000 0.992 429 V HN 0.887 nan 8.190 nan 0.000 0.426 430 H N 4.321 123.273 119.070 -0.197 0.000 2.519 430 H HA 0.564 4.910 4.556 -0.350 0.000 0.316 430 H C -0.232 174.893 175.328 -0.338 0.000 1.065 430 H CA -0.280 55.641 56.048 -0.212 0.000 1.264 430 H CB 1.276 30.952 29.762 -0.143 0.000 1.413 430 H HN 0.532 nan 8.280 nan 0.000 0.465 431 I N 3.667 124.083 120.570 -0.258 0.000 2.325 431 I HA 0.043 4.003 4.170 -0.351 0.000 0.291 431 I C 0.040 175.979 176.117 -0.297 0.000 1.019 431 I CA -0.447 60.609 61.300 -0.407 0.000 1.302 431 I CB 0.586 38.211 38.000 -0.626 0.000 1.401 431 I HN 0.780 nan 8.210 nan 0.000 0.485 432 N N 3.865 122.283 118.700 -0.470 0.000 2.740 432 N HA -0.251 4.279 4.740 -0.351 0.000 0.248 432 N C -0.754 174.711 175.510 -0.075 0.000 1.062 432 N CA 0.779 53.675 53.050 -0.256 0.000 0.704 432 N CB -1.090 37.456 38.487 0.098 0.000 0.968 432 N HN 0.831 nan 8.380 nan 0.000 0.547 433 N N -0.414 118.122 118.700 -0.273 0.000 2.745 433 N HA 0.204 4.733 4.740 -0.351 0.000 0.256 433 N C -1.189 174.298 175.510 -0.039 0.000 1.268 433 N CA -0.890 52.163 53.050 0.006 0.000 0.887 433 N CB 1.135 39.639 38.487 0.028 0.000 1.575 433 N HN 0.185 nan 8.380 nan 0.000 0.496 434 K N -0.052 120.378 120.400 0.051 0.000 2.219 434 K HA 0.336 4.446 4.320 -0.351 0.000 0.258 434 K C -0.163 176.276 176.600 -0.267 0.000 1.008 434 K CA -0.461 55.830 56.287 0.008 0.000 0.928 434 K CB 0.237 32.757 32.500 0.033 0.000 0.983 434 K HN 0.546 nan 8.250 nan 0.000 0.484 435 T N -0.209 114.239 114.554 -0.176 0.000 2.856 435 T HA 0.167 4.307 4.350 -0.351 0.000 0.306 435 T C -0.221 174.344 174.700 -0.226 0.000 1.062 435 T CA -0.461 61.509 62.100 -0.216 0.000 1.083 435 T CB 0.461 69.344 68.868 0.025 0.000 0.984 435 T HN 0.843 nan 8.240 nan 0.000 0.542 436 Q N -0.157 119.559 119.800 -0.141 0.000 2.903 436 Q HA 0.277 4.407 4.340 -0.351 0.000 0.277 436 Q C -0.115 175.896 176.000 0.019 0.000 0.933 436 Q CA -1.191 54.563 55.803 -0.081 0.000 0.822 436 Q CB 0.738 29.383 28.738 -0.155 0.000 1.693 436 Q HN 0.533 nan 8.270 nan 0.000 0.447 437 R N 0.679 121.081 120.500 -0.163 0.000 2.280 437 R HA 0.065 4.195 4.340 -0.351 0.000 0.207 437 R C 0.687 176.890 176.300 -0.161 0.000 1.043 437 R CA 0.682 56.567 56.100 -0.358 0.000 1.006 437 R CB -0.311 29.540 30.300 -0.748 0.000 0.885 437 R HN 0.822 nan 8.270 nan 0.000 0.467 438 G N 2.747 111.482 108.800 -0.108 0.000 2.938 438 G HA2 -0.261 3.489 3.960 -0.351 0.000 0.324 438 G HA3 -0.261 3.489 3.960 -0.351 0.000 0.324 438 G C -0.043 174.734 174.900 -0.205 0.000 0.220 438 G CA 1.049 46.090 45.100 -0.098 0.000 1.222 438 G HN 0.362 nan 8.290 nan 0.000 0.274 439 T N 1.057 115.401 114.554 -0.350 0.000 1.377 439 T HA -0.176 3.963 4.350 -0.351 0.000 0.677 439 T C 0.428 174.848 174.700 -0.466 0.000 0.963 439 T CA 0.389 62.139 62.100 -0.585 0.000 3.590 439 T CB -0.578 67.548 68.868 -1.236 0.000 2.055 439 T HN 0.741 nan 8.240 nan 0.000 0.401 440 D N 1.757 121.936 120.400 -0.368 0.000 2.392 440 D HA -0.083 4.347 4.640 -0.351 0.000 0.228 440 D C 1.882 178.062 176.300 -0.199 0.000 1.003 440 D CA 0.904 54.748 54.000 -0.259 0.000 0.917 440 D CB 0.010 40.660 40.800 -0.250 0.000 0.890 440 D HN 0.827 nan 8.370 nan 0.000 0.532 441 N N 0.205 118.738 118.700 -0.277 0.000 2.415 441 N HA -0.119 4.411 4.740 -0.351 0.000 0.176 441 N C 0.611 176.314 175.510 0.321 0.000 1.042 441 N CA 0.032 53.047 53.050 -0.057 0.000 0.902 441 N CB -0.309 38.097 38.487 -0.135 0.000 0.986 441 N HN -0.075 nan 8.380 nan 0.000 0.447 442 F N 3.060 123.059 119.950 0.081 0.000 2.450 442 F HA 0.372 4.690 4.527 -0.349 0.000 0.339 442 F C -1.610 174.253 175.800 0.105 0.000 1.146 442 F CA -3.070 54.995 58.000 0.108 0.000 1.267 442 F CB -0.362 38.663 39.000 0.043 0.000 1.178 442 F HN -0.071 nan 8.300 nan 0.000 0.585 443 P HA 0.112 nan 4.420 nan 0.000 0.271 443 P C -1.050 176.269 177.300 0.031 0.000 1.218 443 P CA 0.041 62.961 63.100 -0.300 0.000 0.780 443 P CB 0.754 32.029 31.700 -0.709 0.000 0.901 444 F N 5.085 124.958 119.950 -0.127 0.000 2.539 444 F HA 0.556 4.873 4.527 -0.349 0.000 0.328 444 F C -0.940 174.831 175.800 -0.047 0.000 1.148 444 F CA -0.780 57.192 58.000 -0.047 0.000 0.940 444 F CB 0.843 39.842 39.000 -0.003 0.000 1.194 444 F HN 0.266 nan 8.300 nan 0.000 0.438 445 L N 3.176 124.074 121.223 -0.543 0.000 2.630 445 L HA 1.125 5.254 4.340 -0.351 0.000 0.258 445 L C -1.113 175.505 176.870 -0.419 0.000 1.072 445 L CA -1.089 53.492 54.840 -0.431 0.000 0.885 445 L CB 1.928 43.857 42.059 -0.217 0.000 1.502 445 L HN 0.706 nan 8.230 nan 0.000 0.406 446 G N -0.552 108.095 108.800 -0.255 0.000 2.659 446 G HA2 0.785 4.535 3.960 -0.351 0.000 0.296 446 G HA3 0.785 4.535 3.960 -0.351 0.000 0.296 446 G C -1.381 173.473 174.900 -0.076 0.000 1.369 446 G CA -0.270 44.735 45.100 -0.158 0.000 0.937 446 G HN 0.997 nan 8.290 nan 0.000 0.485 447 A N 0.683 123.480 122.820 -0.038 0.000 2.247 447 A HA 0.876 4.985 4.320 -0.351 0.000 0.313 447 A C 1.013 178.599 177.584 0.003 0.000 1.109 447 A CA 0.304 52.330 52.037 -0.019 0.000 0.890 447 A CB 0.371 19.362 19.000 -0.015 0.000 1.239 447 A HN 1.064 nan 8.150 nan 0.000 0.506 448 K N -1.076 119.321 120.400 -0.005 0.000 1.888 448 K HA -0.221 3.888 4.320 -0.351 0.000 0.114 448 K C 0.754 177.349 176.600 -0.007 0.000 1.252 448 K CA 2.098 58.378 56.287 -0.013 0.000 0.446 448 K CB -0.716 31.773 32.500 -0.019 0.000 0.566 448 K HN 0.554 nan 8.250 nan 0.000 0.937 449 K N 1.037 121.425 120.400 -0.020 0.000 2.525 449 K HA 0.111 4.220 4.320 -0.351 0.000 0.192 449 K C 1.437 178.099 176.600 0.102 0.000 1.029 449 K CA 0.786 57.069 56.287 -0.007 0.000 1.029 449 K CB 0.172 32.599 32.500 -0.122 0.000 0.814 449 K HN 0.291 nan 8.250 nan 0.000 0.503 450 S N 0.201 115.978 115.700 0.129 0.000 2.562 450 S HA 0.141 4.401 4.470 -0.351 0.000 0.221 450 S C 0.864 175.506 174.600 0.070 0.000 0.975 450 S CA 0.473 58.763 58.200 0.151 0.000 0.918 450 S CB 0.321 63.593 63.200 0.119 0.000 0.772 450 S HN 0.571 nan 8.310 nan 0.000 0.531 451 G N -0.129 108.700 108.800 0.048 0.000 2.343 451 G HA2 0.506 4.255 3.960 -0.351 0.000 0.289 451 G HA3 0.506 4.255 3.960 -0.351 0.000 0.289 451 G C -2.101 172.809 174.900 0.017 0.000 1.295 451 G CA -0.240 44.881 45.100 0.035 0.000 0.869 451 G HN 0.510 nan 8.290 nan 0.000 0.522 452 A N -1.031 121.803 122.820 0.023 0.000 2.465 452 A HA 1.137 5.247 4.320 -0.351 0.000 0.292 452 A C 0.388 177.991 177.584 0.032 0.000 1.041 452 A CA 0.884 52.930 52.037 0.014 0.000 0.718 452 A CB 1.199 20.203 19.000 0.008 0.000 1.266 452 A HN 2.918 nan 8.150 nan 0.000 0.403 453 G N 0.373 109.190 108.800 0.029 0.000 2.675 453 G HA2 0.169 3.918 3.960 -0.351 0.000 0.686 453 G HA3 0.169 3.918 3.960 -0.351 0.000 0.686 453 G C -0.802 174.126 174.900 0.047 0.000 1.215 453 G CA -0.428 44.712 45.100 0.067 0.000 0.777 453 G HN 1.297 nan 8.290 nan 0.000 0.638 454 I N 1.900 122.515 120.570 0.074 0.000 2.330 454 I HA 0.320 4.280 4.170 -0.351 0.000 0.289 454 I C 0.881 177.075 176.117 0.128 0.000 1.001 454 I CA -0.571 60.748 61.300 0.031 0.000 1.193 454 I CB 1.444 39.434 38.000 -0.016 0.000 1.345 454 I HN 0.611 nan 8.210 nan 0.000 0.461 455 Q N 3.497 123.372 119.800 0.125 0.000 2.173 455 Q HA 0.756 4.886 4.340 -0.351 0.000 0.186 455 Q C 0.051 176.221 176.000 0.283 0.000 1.018 455 Q CA -0.597 55.349 55.803 0.237 0.000 1.064 455 Q CB 1.592 30.516 28.738 0.310 0.000 1.130 455 Q HN 0.864 nan 8.270 nan 0.000 0.553 456 G N -1.405 107.577 108.800 0.303 0.000 2.770 456 G HA2 -0.139 3.610 3.960 -0.351 0.000 0.686 456 G HA3 -0.139 3.610 3.960 -0.351 0.000 0.686 456 G C 0.216 175.308 174.900 0.321 0.000 1.180 456 G CA -0.504 44.797 45.100 0.336 0.000 0.767 456 G HN 0.386 nan 8.290 nan 0.000 0.646 457 V N 2.544 122.580 119.914 0.203 0.000 2.218 457 V HA -0.327 3.582 4.120 -0.351 0.000 0.251 457 V C 3.088 179.256 176.094 0.124 0.000 1.057 457 V CA 3.193 65.593 62.300 0.167 0.000 1.022 457 V CB -0.688 31.271 31.823 0.226 0.000 0.645 457 V HN 1.021 nan 8.190 nan 0.000 0.451 458 K N -0.775 119.653 120.400 0.047 0.000 2.044 458 K HA -0.246 3.863 4.320 -0.351 0.000 0.210 458 K C 2.158 178.616 176.600 -0.236 0.000 1.049 458 K CA 2.445 58.628 56.287 -0.174 0.000 0.927 458 K CB -0.410 31.864 32.500 -0.376 0.000 0.713 458 K HN 0.602 nan 8.250 nan 0.000 0.443 459 Y N 0.707 121.060 120.300 0.088 0.000 2.373 459 Y HA -0.046 4.293 4.550 -0.351 0.000 0.293 459 Y C 2.621 178.566 175.900 0.076 0.000 1.129 459 Y CA 0.954 59.102 58.100 0.081 0.000 1.226 459 Y CB -0.226 38.289 38.460 0.092 0.000 1.000 459 Y HN 0.064 nan 8.280 nan 0.000 0.549 460 S N 0.145 115.969 115.700 0.206 0.000 2.383 460 S HA -0.100 4.160 4.470 -0.351 0.000 0.227 460 S C 1.976 176.600 174.600 0.040 0.000 1.026 460 S CA 1.107 59.384 58.200 0.128 0.000 0.981 460 S CB -0.384 62.886 63.200 0.117 0.000 0.818 460 S HN 0.385 nan 8.310 nan 0.000 0.472 461 I N 1.484 122.071 120.570 0.030 0.000 2.252 461 I HA -0.154 3.806 4.170 -0.351 0.000 0.245 461 I C 2.397 178.511 176.117 -0.005 0.000 1.102 461 I CA 1.167 62.466 61.300 -0.001 0.000 1.385 461 I CB -0.396 37.601 38.000 -0.005 0.000 1.064 461 I HN 0.297 nan 8.210 nan 0.000 0.414 462 E N 1.160 121.365 120.200 0.009 0.000 2.110 462 E HA -0.192 3.947 4.350 -0.351 0.000 0.193 462 E C 2.355 178.988 176.600 0.055 0.000 0.988 462 E CA 1.256 57.672 56.400 0.026 0.000 0.804 462 E CB -0.181 29.539 29.700 0.034 0.000 0.745 462 E HN 0.508 nan 8.360 nan 0.000 0.458 463 A N 1.125 123.993 122.820 0.080 0.000 1.902 463 A HA -0.111 3.999 4.320 -0.351 0.000 0.217 463 A C 1.944 179.548 177.584 0.032 0.000 1.181 463 A CA 1.141 53.259 52.037 0.135 0.000 0.623 463 A CB -0.288 18.841 19.000 0.214 0.000 0.818 463 A HN 0.137 nan 8.150 nan 0.000 0.443 464 M N 1.054 120.532 119.600 -0.204 0.000 2.652 464 M HA 0.094 4.364 4.480 -0.351 0.000 0.226 464 M C -0.146 176.066 176.300 -0.148 0.000 1.244 464 M CA 0.326 55.368 55.300 -0.429 0.000 0.986 464 M CB -0.339 31.907 32.600 -0.591 0.000 1.666 464 M HN 0.522 nan 8.290 nan 0.000 0.460 465 T N -4.351 110.184 114.554 -0.031 0.000 2.896 465 T HA 0.605 4.744 4.350 -0.351 0.000 0.297 465 T C -0.393 174.335 174.700 0.046 0.000 1.108 465 T CA -0.761 61.347 62.100 0.014 0.000 1.004 465 T CB 2.815 71.697 68.868 0.022 0.000 1.159 465 T HN 0.007 nan 8.240 nan 0.000 0.499 466 T N -0.453 114.129 114.554 0.046 0.000 2.762 466 T HA 0.760 4.900 4.350 -0.351 0.000 0.272 466 T C -1.240 173.483 174.700 0.039 0.000 0.982 466 T CA -0.580 61.550 62.100 0.049 0.000 1.013 466 T CB 1.674 70.572 68.868 0.050 0.000 1.309 466 T HN 0.675 nan 8.240 nan 0.000 0.572 467 V N 1.461 121.395 119.914 0.034 0.000 2.864 467 V HA 0.809 4.719 4.120 -0.351 0.000 0.314 467 V C -1.165 174.944 176.094 0.026 0.000 1.073 467 V CA -0.725 61.592 62.300 0.029 0.000 0.956 467 V CB 2.164 34.001 31.823 0.024 0.000 1.023 467 V HN 0.849 nan 8.190 nan 0.000 0.435 468 K N 2.258 122.674 120.400 0.026 0.000 2.545 468 K HA 0.549 4.659 4.320 -0.351 0.000 0.252 468 K C -0.928 175.688 176.600 0.027 0.000 0.948 468 K CA 0.040 56.342 56.287 0.024 0.000 0.827 468 K CB 1.724 34.238 32.500 0.025 0.000 1.128 468 K HN 0.605 nan 8.250 nan 0.000 0.429 469 S N 3.488 119.203 115.700 0.025 0.000 2.433 469 S HA 0.560 4.820 4.470 -0.351 0.000 0.310 469 S C -1.063 173.561 174.600 0.041 0.000 1.097 469 S CA -0.579 57.638 58.200 0.028 0.000 1.103 469 S CB 0.599 63.809 63.200 0.016 0.000 0.992 469 S HN 0.324 nan 8.310 nan 0.000 0.469 470 V N 6.400 126.353 119.914 0.064 0.000 2.357 470 V HA 0.471 4.380 4.120 -0.351 0.000 0.284 470 V C -0.382 175.803 176.094 0.152 0.000 1.018 470 V CA -0.616 61.743 62.300 0.098 0.000 0.841 470 V CB 1.461 33.345 31.823 0.101 0.000 0.991 470 V HN 0.726 nan 8.190 nan 0.000 0.437 471 V N 6.752 126.748 119.914 0.136 0.000 2.459 471 V HA 0.716 4.626 4.120 -0.351 0.000 0.295 471 V C -0.421 175.802 176.094 0.216 0.000 1.029 471 V CA -0.501 61.866 62.300 0.112 0.000 0.874 471 V CB 1.291 33.133 31.823 0.031 0.000 0.985 471 V HN 0.822 nan 8.190 nan 0.000 0.438 472 F N 1.310 121.260 119.950 -0.000 0.000 2.686 472 F HA 0.766 5.083 4.527 -0.351 0.000 0.311 472 F C -1.231 174.571 175.800 0.003 0.000 1.128 472 F CA -1.236 56.764 58.000 0.001 0.000 0.946 472 F CB 1.468 40.468 39.000 0.001 0.000 1.336 472 F HN 0.323 nan 8.300 nan 0.000 0.457 473 D N 2.382 122.831 120.400 0.081 0.000 2.168 473 D HA 0.476 4.906 4.640 -0.351 0.000 0.246 473 D C -0.050 176.297 176.300 0.078 0.000 1.050 473 D CA -0.017 53.972 54.000 -0.018 0.000 0.857 473 D CB 2.354 43.169 40.800 0.026 0.000 1.169 473 D HN 0.558 nan 8.370 nan 0.000 0.453 474 I N 1.753 122.312 120.570 -0.019 0.000 2.519 474 I HA 0.161 4.121 4.170 -0.351 0.000 0.287 474 I C 1.038 177.188 176.117 0.054 0.000 1.047 474 I CA -0.147 61.187 61.300 0.057 0.000 1.381 474 I CB 0.751 38.750 38.000 -0.002 0.000 1.417 474 I HN 0.001 nan 8.210 nan 0.000 0.540 475 K N 0.000 120.442 120.400 0.071 0.000 2.780 475 K HA 0.000 4.110 4.320 -0.351 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