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 3nvx_1_A DATA FIRST_RESID 12 DATA SEQUENCE SIEWHKFETS EEIISTYLLD DVLYTGVNGA VYTFSNNKLN KTGLTNNNYI DATA SEQUENCE TTSIKVXXXX KDTLVcGTNN GNPKcWKIDG SDDPKHRGRG YAPYQNSKVT DATA SEQUENCE IISYNEcVLS DINISKEGIK RWRRFDGPcG YDLYTADNVI PKDGLRGAFV DATA SEQUENCE DKDGTYDKVY ILFTDTIGSK RIVKIPYIAQ McLNDEGGPS SLSSHRWSTF DATA SEQUENCE LKVELEcDID GRSYRQIIHS RTIKTDNDTI LYVFFDSPYS KSALcTYSMN DATA SEQUENCE TIKQSFSTSK LEGYTKQLPS PAPGIcLPAG KVVSHTTFEV IEKYNVLDDI DATA SEQUENCE IKPLSNQPIF EGPSGVKWFD IKEKENEHRE YRIYFIKENS IYSFDTKSKQ DATA SEQUENCE TRSSQVDARL FSVMVTSKPL FIADIGIGVG MPQ 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.542 174.600 -0.097 0.000 1.055 12 S CA 0.000 58.166 58.200 -0.056 0.000 1.107 12 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 13 I N 1.577 122.053 120.570 -0.157 0.000 2.556 13 I HA 0.207 4.377 4.170 -0.000 0.000 0.284 13 I C 0.826 176.750 176.117 -0.321 0.000 1.114 13 I CA 0.167 61.270 61.300 -0.328 0.000 1.418 13 I CB 0.529 38.164 38.000 -0.608 0.000 1.394 13 I HN 0.723 nan 8.210 nan 0.000 0.552 14 E N 6.610 126.638 120.200 -0.286 0.000 2.089 14 E HA 0.145 4.495 4.350 -0.000 0.000 0.284 14 E C -1.473 174.986 176.600 -0.235 0.000 1.023 14 E CA -0.602 55.692 56.400 -0.176 0.000 0.819 14 E CB 0.597 30.263 29.700 -0.057 0.000 1.076 14 E HN 0.384 nan 8.360 nan 0.000 0.396 15 W N 3.211 124.442 121.300 -0.115 0.000 2.338 15 W HA 0.194 4.854 4.660 -0.000 0.000 0.307 15 W C -0.204 176.171 176.519 -0.240 0.000 1.167 15 W CA -0.598 56.666 57.345 -0.135 0.000 1.208 15 W CB 0.819 30.192 29.460 -0.146 0.000 1.228 15 W HN 0.563 nan 8.180 nan 0.000 0.499 16 H N 2.660 121.769 119.070 0.064 0.000 2.685 16 H HA 0.249 4.804 4.556 -0.000 0.000 0.286 16 H C -0.167 175.069 175.328 -0.154 0.000 1.102 16 H CA -0.534 55.508 56.048 -0.010 0.000 1.254 16 H CB 0.484 30.259 29.762 0.021 0.000 1.397 16 H HN 0.127 nan 8.280 nan 0.000 0.473 17 K N 2.834 123.196 120.400 -0.064 0.000 2.143 17 K HA 0.240 4.560 4.320 -0.000 0.000 0.272 17 K C -0.448 176.052 176.600 -0.166 0.000 1.001 17 K CA -0.728 55.440 56.287 -0.197 0.000 0.915 17 K CB 1.038 33.471 32.500 -0.113 0.000 1.047 17 K HN 0.229 nan 8.250 nan 0.000 0.458 18 F N 1.695 121.603 119.950 -0.069 0.000 2.490 18 F HA -0.003 4.524 4.527 -0.000 0.000 0.336 18 F C 1.931 177.727 175.800 -0.008 0.000 1.178 18 F CA -0.192 57.769 58.000 -0.065 0.000 1.301 18 F CB 0.163 39.080 39.000 -0.138 0.000 1.175 18 F HN 0.647 nan 8.300 nan 0.000 0.593 19 E N -0.409 119.940 120.200 0.248 0.000 2.097 19 E HA -0.177 4.173 4.350 -0.000 0.000 0.196 19 E C 0.553 177.213 176.600 0.101 0.000 1.000 19 E CA 1.653 58.135 56.400 0.136 0.000 0.804 19 E CB -0.044 29.727 29.700 0.117 0.000 0.740 19 E HN 0.511 nan 8.360 nan 0.000 0.454 20 T N -0.470 114.158 114.554 0.123 0.000 2.883 20 T HA 0.210 4.560 4.350 -0.000 0.000 0.301 20 T C -0.955 173.807 174.700 0.103 0.000 1.158 20 T CA -0.613 61.532 62.100 0.076 0.000 1.007 20 T CB 1.584 70.475 68.868 0.040 0.000 1.186 20 T HN 0.140 nan 8.240 nan 0.000 0.499 21 S N 3.231 118.971 115.700 0.068 0.000 2.558 21 S HA 0.286 4.756 4.470 -0.000 0.000 0.288 21 S C -0.136 174.487 174.600 0.037 0.000 1.318 21 S CA -0.273 57.977 58.200 0.083 0.000 1.056 21 S CB 0.253 63.469 63.200 0.026 0.000 0.853 21 S HN 0.660 nan 8.310 nan 0.000 0.505 22 E N 1.438 121.651 120.200 0.021 0.000 2.235 22 E HA 0.296 4.645 4.350 -0.000 0.000 0.265 22 E C -0.628 175.951 176.600 -0.037 0.000 0.940 22 E CA -0.720 55.610 56.400 -0.117 0.000 0.819 22 E CB 1.288 30.708 29.700 -0.466 0.000 1.206 22 E HN 0.771 nan 8.360 nan 0.000 0.409 23 E N 1.584 121.769 120.200 -0.025 0.000 2.070 23 E HA 0.155 4.505 4.350 -0.000 0.000 0.282 23 E C -0.213 176.370 176.600 -0.028 0.000 1.104 23 E CA -0.361 56.055 56.400 0.026 0.000 0.876 23 E CB 0.488 30.250 29.700 0.104 0.000 1.055 23 E HN 0.168 nan 8.360 nan 0.000 0.401 24 I N 4.981 125.507 120.570 -0.073 0.000 2.452 24 I HA -0.045 4.125 4.170 -0.000 0.000 0.287 24 I C 1.085 176.958 176.117 -0.407 0.000 1.079 24 I CA 0.238 61.356 61.300 -0.303 0.000 1.387 24 I CB 0.295 38.018 38.000 -0.461 0.000 1.404 24 I HN 0.615 nan 8.210 nan 0.000 0.522 25 I N 3.787 124.160 120.570 -0.328 0.000 3.339 25 I HA 0.054 4.224 4.170 -0.000 0.000 0.285 25 I C 0.905 176.925 176.117 -0.163 0.000 1.201 25 I CA 0.715 61.947 61.300 -0.113 0.000 1.434 25 I CB -0.217 37.848 38.000 0.109 0.000 1.152 25 I HN 0.671 nan 8.210 nan 0.000 0.443 26 S N 0.433 115.949 115.700 -0.308 0.000 2.565 26 S HA 0.642 5.112 4.470 -0.000 0.000 0.269 26 S C -0.427 174.062 174.600 -0.185 0.000 1.153 26 S CA -0.530 57.596 58.200 -0.123 0.000 0.835 26 S CB 2.253 65.567 63.200 0.190 0.000 1.122 26 S HN 0.180 nan 8.310 nan 0.000 0.462 27 T N -0.094 114.362 114.554 -0.164 0.000 2.991 27 T HA 0.711 5.061 4.350 -0.000 0.000 0.303 27 T C -1.631 172.966 174.700 -0.173 0.000 1.015 27 T CA -0.479 61.568 62.100 -0.089 0.000 1.007 27 T CB 0.516 69.316 68.868 -0.114 0.000 1.034 27 T HN 0.666 nan 8.240 nan 0.000 0.446 28 Y N 1.296 121.748 120.300 0.253 0.000 2.512 28 Y HA 0.638 5.188 4.550 -0.000 0.000 0.348 28 Y C -0.330 175.741 175.900 0.285 0.000 0.990 28 Y CA -1.452 56.812 58.100 0.273 0.000 1.033 28 Y CB 2.055 40.655 38.460 0.234 0.000 1.259 28 Y HN 0.609 nan 8.280 nan 0.000 0.461 29 L N 4.349 125.816 121.223 0.407 0.000 2.282 29 L HA 0.581 4.921 4.340 -0.000 0.000 0.288 29 L C -1.089 175.968 176.870 0.311 0.000 1.033 29 L CA -0.543 54.496 54.840 0.332 0.000 0.807 29 L CB 0.973 43.172 42.059 0.232 0.000 1.209 29 L HN 0.466 nan 8.230 nan 0.000 0.423 30 L N 3.577 125.001 121.223 0.336 0.000 2.406 30 L HA 0.350 4.689 4.340 -0.000 0.000 0.272 30 L C -0.229 176.777 176.870 0.226 0.000 0.980 30 L CA -0.616 54.362 54.840 0.230 0.000 0.831 30 L CB 1.660 43.783 42.059 0.106 0.000 1.253 30 L HN 0.545 nan 8.230 nan 0.000 0.406 31 D N 2.443 122.935 120.400 0.153 0.000 2.708 31 D HA -0.243 4.397 4.640 -0.000 0.000 0.236 31 D C 0.436 176.808 176.300 0.121 0.000 1.146 31 D CA 1.305 55.378 54.000 0.121 0.000 0.662 31 D CB -0.469 40.396 40.800 0.108 0.000 1.059 31 D HN 0.852 nan 8.370 nan 0.000 0.428 32 D N -2.204 118.274 120.400 0.129 0.000 3.079 32 D HA -0.191 4.449 4.640 -0.000 0.000 0.214 32 D C -0.244 176.116 176.300 0.100 0.000 1.145 32 D CA 1.165 55.227 54.000 0.104 0.000 0.958 32 D CB -0.958 39.882 40.800 0.067 0.000 1.117 32 D HN 0.330 nan 8.370 nan 0.000 0.416 33 V N 1.345 121.349 119.914 0.150 0.000 2.398 33 V HA 0.410 4.530 4.120 -0.000 0.000 0.286 33 V C 0.452 176.627 176.094 0.135 0.000 1.026 33 V CA -0.899 61.452 62.300 0.086 0.000 0.868 33 V CB 1.802 33.655 31.823 0.050 0.000 0.982 33 V HN 0.111 nan 8.190 nan 0.000 0.443 34 L N 6.219 127.479 121.223 0.061 0.000 2.281 34 L HA 0.470 4.810 4.340 -0.000 0.000 0.285 34 L C -1.100 175.766 176.870 -0.006 0.000 1.074 34 L CA 0.297 55.214 54.840 0.128 0.000 0.817 34 L CB 0.364 42.504 42.059 0.135 0.000 1.168 34 L HN 0.548 nan 8.230 nan 0.000 0.434 35 Y N 3.353 123.777 120.300 0.205 0.000 2.369 35 Y HA 0.436 4.986 4.550 -0.000 0.000 0.337 35 Y C 0.267 176.296 175.900 0.214 0.000 0.961 35 Y CA -0.551 57.682 58.100 0.222 0.000 1.186 35 Y CB 1.452 40.056 38.460 0.240 0.000 1.139 35 Y HN 0.522 nan 8.280 nan 0.000 0.494 36 T N 3.240 117.961 114.554 0.279 0.000 2.801 36 T HA 0.409 4.759 4.350 -0.000 0.000 0.306 36 T C 0.475 175.300 174.700 0.207 0.000 1.020 36 T CA -0.782 61.430 62.100 0.187 0.000 0.948 36 T CB 0.593 69.556 68.868 0.158 0.000 0.962 36 T HN 0.852 nan 8.240 nan 0.000 0.465 37 G N 2.314 111.202 108.800 0.146 0.000 2.370 37 G HA2 0.553 4.513 3.960 -0.000 0.000 0.272 37 G HA3 0.553 4.513 3.960 -0.000 0.000 0.272 37 G C 0.230 175.147 174.900 0.029 0.000 1.208 37 G CA -0.494 44.681 45.100 0.125 0.000 0.856 37 G HN 0.719 nan 8.290 nan 0.000 0.500 38 V N 0.432 120.361 119.914 0.025 0.000 3.344 38 V HA 0.626 4.746 4.120 -0.000 0.000 0.301 38 V C 0.122 176.210 176.094 -0.010 0.000 1.286 38 V CA -1.475 60.811 62.300 -0.024 0.000 1.028 38 V CB 1.559 33.328 31.823 -0.089 0.000 1.223 38 V HN 0.519 nan 8.190 nan 0.000 0.478 39 N N 0.820 119.493 118.700 -0.045 0.000 2.415 39 N HA 0.447 5.187 4.740 -0.000 0.000 0.250 39 N C 0.658 176.052 175.510 -0.193 0.000 1.127 39 N CA 1.036 53.980 53.050 -0.176 0.000 0.945 39 N CB 0.012 38.379 38.487 -0.200 0.000 1.196 39 N HN 1.656 nan 8.380 nan 0.000 0.499 40 G N 1.472 110.149 108.800 -0.204 0.000 2.144 40 G HA2 0.115 4.075 3.960 -0.000 0.000 0.218 40 G HA3 0.115 4.075 3.960 -0.000 0.000 0.218 40 G C -0.076 174.686 174.900 -0.230 0.000 0.988 40 G CA 0.074 45.046 45.100 -0.213 0.000 0.659 40 G HN 1.068 nan 8.290 nan 0.000 0.522 41 A N -2.006 120.689 122.820 -0.209 0.000 2.586 41 A HA 0.923 5.242 4.320 -0.000 0.000 0.291 41 A C -1.155 176.319 177.584 -0.182 0.000 1.062 41 A CA 0.167 52.045 52.037 -0.265 0.000 0.666 41 A CB 1.662 20.444 19.000 -0.363 0.000 1.281 41 A HN 1.784 nan 8.150 nan 0.000 0.421 42 V N 0.859 120.649 119.914 -0.207 0.000 2.656 42 V HA 0.794 4.914 4.120 -0.000 0.000 0.307 42 V C -1.860 174.164 176.094 -0.117 0.000 1.051 42 V CA -0.579 61.700 62.300 -0.034 0.000 0.893 42 V CB 1.681 33.553 31.823 0.082 0.000 0.999 42 V HN 0.833 nan 8.190 nan 0.000 0.426 43 Y N 3.056 123.390 120.300 0.056 0.000 2.409 43 Y HA 0.682 5.232 4.550 -0.000 0.000 0.339 43 Y C 0.729 176.641 175.900 0.021 0.000 1.033 43 Y CA -0.451 57.694 58.100 0.074 0.000 1.094 43 Y CB 2.270 40.839 38.460 0.181 0.000 1.210 43 Y HN 0.745 nan 8.280 nan 0.000 0.456 44 T N -0.202 114.419 114.554 0.112 0.000 2.895 44 T HA 0.683 5.033 4.350 -0.000 0.000 0.283 44 T C -1.270 173.471 174.700 0.069 0.000 1.014 44 T CA -0.675 61.359 62.100 -0.110 0.000 1.037 44 T CB 1.338 70.061 68.868 -0.243 0.000 1.006 44 T HN 0.468 nan 8.240 nan 0.000 0.468 45 F N 2.352 122.203 119.950 -0.166 0.000 2.585 45 F HA 0.602 5.129 4.527 -0.000 0.000 0.319 45 F C -0.612 175.104 175.800 -0.141 0.000 1.165 45 F CA -0.006 57.914 58.000 -0.134 0.000 0.949 45 F CB 1.640 40.559 39.000 -0.135 0.000 1.218 45 F HN 1.120 nan 8.300 nan 0.000 0.453 46 S N 3.497 118.807 115.700 -0.649 0.000 2.578 46 S HA 0.354 4.823 4.470 -0.000 0.000 0.272 46 S C -0.980 173.304 174.600 -0.526 0.000 1.145 46 S CA -1.084 56.836 58.200 -0.467 0.000 0.835 46 S CB 1.491 64.566 63.200 -0.207 0.000 1.104 46 S HN 0.717 nan 8.310 nan 0.000 0.458 47 N N 1.759 120.245 118.700 -0.358 0.000 2.721 47 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 47 N C 0.135 175.430 175.510 -0.358 0.000 1.072 47 N CA 1.225 54.115 53.050 -0.267 0.000 0.710 47 N CB -1.719 36.662 38.487 -0.178 0.000 0.993 47 N HN 0.834 nan 8.380 nan 0.000 0.547 48 N N -1.807 116.531 118.700 -0.604 0.000 2.741 48 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 48 N C -0.779 174.386 175.510 -0.575 0.000 1.112 48 N CA 1.340 54.036 53.050 -0.590 0.000 0.750 48 N CB -0.505 37.914 38.487 -0.113 0.000 1.119 48 N HN 0.602 nan 8.380 nan 0.000 0.561 49 K N 0.426 120.367 120.400 -0.764 0.000 2.345 49 K HA 0.421 4.740 4.320 -0.000 0.000 0.255 49 K C -0.567 175.864 176.600 -0.282 0.000 0.934 49 K CA -0.704 55.379 56.287 -0.341 0.000 0.801 49 K CB 1.831 34.225 32.500 -0.177 0.000 1.137 49 K HN -0.001 nan 8.250 nan 0.000 0.424 50 L N 3.891 125.186 121.223 0.120 0.000 2.257 50 L HA 0.393 4.733 4.340 -0.000 0.000 0.290 50 L C -1.155 175.855 176.870 0.233 0.000 1.044 50 L CA 0.006 55.035 54.840 0.314 0.000 0.810 50 L CB 0.407 42.694 42.059 0.381 0.000 1.193 50 L HN 0.536 nan 8.230 nan 0.000 0.425 51 N N 4.023 122.844 118.700 0.201 0.000 2.402 51 N HA 0.563 5.303 4.740 -0.000 0.000 0.294 51 N C -1.388 174.200 175.510 0.131 0.000 1.203 51 N CA -0.759 52.371 53.050 0.133 0.000 0.838 51 N CB 1.698 40.207 38.487 0.036 0.000 1.306 51 N HN 0.479 nan 8.380 nan 0.000 0.510 52 K N -0.122 120.270 120.400 -0.013 0.000 2.427 52 K HA 0.501 4.821 4.320 -0.000 0.000 0.252 52 K C -1.421 175.051 176.600 -0.213 0.000 0.931 52 K CA -0.405 55.729 56.287 -0.256 0.000 0.793 52 K CB 1.164 33.447 32.500 -0.362 0.000 1.211 52 K HN 0.466 nan 8.250 nan 0.000 0.426 53 T N 2.088 116.484 114.554 -0.264 0.000 2.809 53 T HA 0.334 4.684 4.350 -0.000 0.000 0.296 53 T C -0.057 174.473 174.700 -0.284 0.000 1.015 53 T CA -0.658 61.318 62.100 -0.208 0.000 0.954 53 T CB 1.351 70.139 68.868 -0.133 0.000 0.950 53 T HN 0.696 nan 8.240 nan 0.000 0.450 54 G N 2.949 111.595 108.800 -0.258 0.000 2.432 54 G HA2 0.610 4.570 3.960 -0.000 0.000 0.257 54 G HA3 0.610 4.570 3.960 -0.000 0.000 0.257 54 G C -0.508 174.204 174.900 -0.314 0.000 1.238 54 G CA -0.320 44.617 45.100 -0.271 0.000 0.838 54 G HN 0.627 nan 8.290 nan 0.000 0.547 55 L N -0.062 120.941 121.223 -0.367 0.000 2.177 55 L HA 0.548 4.888 4.340 -0.000 0.000 0.255 55 L C 1.082 177.725 176.870 -0.377 0.000 1.065 55 L CA -1.176 53.348 54.840 -0.528 0.000 0.982 55 L CB 1.430 42.992 42.059 -0.828 0.000 1.559 55 L HN 0.662 nan 8.230 nan 0.000 0.492 56 T N -2.011 112.314 114.554 -0.382 0.000 2.855 56 T HA 0.112 4.462 4.350 -0.000 0.000 0.314 56 T C 0.045 174.652 174.700 -0.155 0.000 1.077 56 T CA -0.481 61.520 62.100 -0.166 0.000 1.095 56 T CB 0.172 69.033 68.868 -0.011 0.000 0.987 56 T HN 0.422 nan 8.240 nan 0.000 0.546 57 N N 1.387 120.023 118.700 -0.107 0.000 2.413 57 N HA 0.128 4.868 4.740 -0.000 0.000 0.266 57 N C 0.332 175.767 175.510 -0.125 0.000 1.238 57 N CA -0.405 52.572 53.050 -0.121 0.000 0.972 57 N CB 0.218 38.651 38.487 -0.090 0.000 1.210 57 N HN 0.865 nan 8.380 nan 0.000 0.547 58 N N 1.039 119.627 118.700 -0.186 0.000 2.705 58 N HA -0.242 4.498 4.740 -0.000 0.000 0.255 58 N C -1.385 173.963 175.510 -0.270 0.000 1.008 58 N CA 0.538 53.448 53.050 -0.234 0.000 0.742 58 N CB -1.471 36.971 38.487 -0.075 0.000 0.906 58 N HN 0.652 nan 8.380 nan 0.000 0.541 59 N N 1.201 119.653 118.700 -0.413 0.000 2.653 59 N HA 0.170 4.910 4.740 -0.000 0.000 0.261 59 N C -1.767 173.617 175.510 -0.209 0.000 1.216 59 N CA -0.385 52.554 53.050 -0.185 0.000 0.784 59 N CB 0.099 38.547 38.487 -0.066 0.000 1.327 59 N HN 0.145 nan 8.380 nan 0.000 0.539 60 Y N 3.027 123.378 120.300 0.085 0.000 2.480 60 Y HA 0.294 4.844 4.550 -0.000 0.000 0.341 60 Y C 0.682 176.649 175.900 0.112 0.000 1.031 60 Y CA -0.544 57.604 58.100 0.080 0.000 1.295 60 Y CB 0.600 39.111 38.460 0.085 0.000 1.162 60 Y HN 0.320 nan 8.280 nan 0.000 0.523 61 I N 4.710 125.404 120.570 0.206 0.000 2.278 61 I HA 0.011 4.181 4.170 -0.000 0.000 0.296 61 I C 1.250 177.514 176.117 0.246 0.000 1.121 61 I CA 0.024 61.448 61.300 0.207 0.000 1.267 61 I CB -0.008 38.078 38.000 0.142 0.000 1.447 61 I HN 0.720 nan 8.210 nan 0.000 0.509 62 T N 0.453 115.174 114.554 0.279 0.000 3.065 62 T HA 0.114 4.464 4.350 -0.000 0.000 0.252 62 T C 0.728 175.691 174.700 0.439 0.000 1.099 62 T CA 0.159 62.450 62.100 0.319 0.000 1.063 62 T CB 0.072 69.109 68.868 0.281 0.000 0.948 62 T HN 0.421 nan 8.240 nan 0.000 0.506 63 T N 1.625 116.394 114.554 0.360 0.000 3.011 63 T HA 0.553 4.903 4.350 -0.000 0.000 0.303 63 T C -1.217 173.509 174.700 0.043 0.000 0.997 63 T CA -0.587 61.641 62.100 0.212 0.000 1.007 63 T CB 1.885 70.863 68.868 0.184 0.000 1.017 63 T HN 0.078 nan 8.240 nan 0.000 0.443 64 S N 3.559 119.065 115.700 -0.324 0.000 2.707 64 S HA 0.747 5.217 4.470 -0.000 0.000 0.303 64 S C -0.336 173.943 174.600 -0.536 0.000 1.132 64 S CA -0.798 57.218 58.200 -0.307 0.000 1.046 64 S CB 0.469 63.589 63.200 -0.133 0.000 1.004 64 S HN 0.760 nan 8.310 nan 0.000 0.483 65 I N -0.450 119.938 120.570 -0.305 0.000 3.074 65 I HA 0.652 4.822 4.170 -0.000 0.000 0.310 65 I C -0.971 175.068 176.117 -0.131 0.000 1.153 65 I CA -1.198 59.976 61.300 -0.211 0.000 0.993 65 I CB 2.067 40.014 38.000 -0.088 0.000 1.237 65 I HN 0.352 nan 8.210 nan 0.000 0.443 66 K N 3.457 123.814 120.400 -0.072 0.000 2.211 66 K HA 0.681 5.001 4.320 -0.000 0.000 0.275 66 K C -0.927 175.670 176.600 -0.004 0.000 1.024 66 K CA -0.481 55.782 56.287 -0.041 0.000 0.887 66 K CB 1.432 33.920 32.500 -0.020 0.000 1.084 66 K HN 0.678 nan 8.250 nan 0.000 0.463 73 D N 3.271 123.690 120.400 0.031 0.000 2.551 73 D HA 0.158 4.798 4.640 -0.000 0.000 0.223 73 D C -1.004 175.292 176.300 -0.006 0.000 1.144 73 D CA 0.688 54.694 54.000 0.009 0.000 1.025 73 D CB 0.620 41.420 40.800 -0.000 0.000 1.085 73 D HN 0.103 nan 8.370 nan 0.000 0.506 74 T N 1.535 116.082 114.554 -0.011 0.000 2.807 74 T HA 0.349 4.699 4.350 -0.000 0.000 0.279 74 T C -0.202 174.465 174.700 -0.056 0.000 0.993 74 T CA -0.625 61.425 62.100 -0.084 0.000 0.970 74 T CB 1.795 70.550 68.868 -0.190 0.000 0.950 74 T HN 0.082 nan 8.240 nan 0.000 0.441 75 L N 4.989 126.170 121.223 -0.071 0.000 2.276 75 L HA 0.656 4.996 4.340 -0.000 0.000 0.286 75 L C -0.957 175.908 176.870 -0.010 0.000 1.061 75 L CA -0.163 54.658 54.840 -0.033 0.000 0.807 75 L CB 0.801 42.834 42.059 -0.045 0.000 1.177 75 L HN 0.413 nan 8.230 nan 0.000 0.429 76 V N 4.423 124.386 119.914 0.082 0.000 2.487 76 V HA 0.538 4.658 4.120 -0.000 0.000 0.298 76 V C -0.542 175.716 176.094 0.273 0.000 1.028 76 V CA -0.548 61.849 62.300 0.160 0.000 0.860 76 V CB 1.453 33.395 31.823 0.198 0.000 0.991 76 V HN 0.906 nan 8.190 nan 0.000 0.427 77 c N 3.013 121.762 118.600 0.248 0.000 2.712 77 c HA 1.031 5.601 4.570 -0.000 0.000 0.308 77 c C 0.646 174.923 174.090 0.312 0.000 1.201 77 c CA -0.603 55.870 56.329 0.241 0.000 1.554 77 c CB 1.289 43.886 42.510 0.145 0.000 2.117 77 c HN 1.150 nan 8.230 nan 0.000 0.480 78 G N 0.077 109.083 108.800 0.344 0.000 2.682 78 G HA2 0.552 4.512 3.960 -0.000 0.000 0.290 78 G HA3 0.552 4.512 3.960 -0.000 0.000 0.290 78 G C 0.551 175.587 174.900 0.226 0.000 1.425 78 G CA 0.400 45.690 45.100 0.316 0.000 0.807 78 G HN 0.821 nan 8.290 nan 0.000 0.482 79 T N -1.700 112.986 114.554 0.221 0.000 2.881 79 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 79 T C 1.267 176.057 174.700 0.150 0.000 1.068 79 T CA 1.303 63.507 62.100 0.173 0.000 1.131 79 T CB -0.318 68.722 68.868 0.288 0.000 0.871 79 T HN 1.401 nan 8.240 nan 0.000 0.479 80 N N 1.912 120.730 118.700 0.198 0.000 2.705 80 N HA -0.268 4.471 4.740 -0.000 0.000 0.255 80 N C -0.003 175.586 175.510 0.133 0.000 1.008 80 N CA 1.055 54.232 53.050 0.212 0.000 0.742 80 N CB -2.202 36.418 38.487 0.221 0.000 0.906 80 N HN 0.692 nan 8.380 nan 0.000 0.541 81 N N -0.666 118.098 118.700 0.107 0.000 2.725 81 N HA -0.194 4.546 4.740 -0.000 0.000 0.249 81 N C 0.869 176.451 175.510 0.120 0.000 1.103 81 N CA 2.562 55.669 53.050 0.096 0.000 0.707 81 N CB -1.322 37.206 38.487 0.069 0.000 1.043 81 N HN 1.463 nan 8.380 nan 0.000 0.553 82 G N -1.631 107.259 108.800 0.150 0.000 2.176 82 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.232 82 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.232 82 G C -0.318 174.699 174.900 0.195 0.000 0.986 82 G CA 0.132 45.343 45.100 0.186 0.000 0.643 82 G HN 0.514 nan 8.290 nan 0.000 0.522 83 N N 1.637 120.408 118.700 0.119 0.000 2.746 83 N HA 0.387 5.127 4.740 -0.000 0.000 0.250 83 N C -2.990 172.511 175.510 -0.014 0.000 1.146 83 N CA -1.052 52.045 53.050 0.078 0.000 0.828 83 N CB 1.818 40.341 38.487 0.061 0.000 1.158 83 N HN 0.071 nan 8.380 nan 0.000 0.519 84 P HA -0.062 nan 4.420 nan 0.000 0.263 84 P C -0.194 177.005 177.300 -0.170 0.000 1.168 84 P CA 0.822 63.828 63.100 -0.158 0.000 0.759 84 P CB 0.686 32.201 31.700 -0.307 0.000 0.782 85 K N 2.211 122.467 120.400 -0.240 0.000 2.551 85 K HA 0.568 4.888 4.320 -0.000 0.000 0.269 85 K C -1.761 174.400 176.600 -0.731 0.000 0.949 85 K CA -0.629 55.348 56.287 -0.516 0.000 0.849 85 K CB 1.258 33.355 32.500 -0.672 0.000 1.411 85 K HN 0.380 nan 8.250 nan 0.000 0.432 86 c N 1.884 120.002 118.600 -0.803 0.000 2.614 86 c HA 0.687 5.256 4.570 -0.000 0.000 0.320 86 c C -0.951 172.710 174.090 -0.715 0.000 1.200 86 c CA -0.666 55.313 56.329 -0.583 0.000 1.700 86 c CB 0.605 42.885 42.510 -0.384 0.000 2.275 86 c HN 0.709 nan 8.230 nan 0.000 0.492 87 W N 0.722 121.986 121.300 -0.060 0.000 2.992 87 W HA 0.452 5.112 4.660 -0.000 0.000 0.342 87 W C -0.418 176.070 176.519 -0.052 0.000 1.176 87 W CA -0.741 56.573 57.345 -0.052 0.000 1.118 87 W CB 1.163 30.604 29.460 -0.031 0.000 1.457 87 W HN 0.379 nan 8.180 nan 0.000 0.573 88 K N 1.014 121.535 120.400 0.201 0.000 2.090 88 K HA 0.154 4.474 4.320 -0.000 0.000 0.250 88 K C 0.699 177.376 176.600 0.128 0.000 1.004 88 K CA -0.657 55.696 56.287 0.110 0.000 0.919 88 K CB 1.256 33.792 32.500 0.061 0.000 1.045 88 K HN 0.368 nan 8.250 nan 0.000 0.471 89 I N 1.968 122.600 120.570 0.103 0.000 2.530 89 I HA -0.267 3.903 4.170 -0.000 0.000 0.257 89 I C 1.131 177.289 176.117 0.069 0.000 1.179 89 I CA 1.647 63.019 61.300 0.121 0.000 1.440 89 I CB -0.370 37.740 38.000 0.184 0.000 1.087 89 I HN 0.610 nan 8.210 nan 0.000 0.440 90 D N -0.559 119.874 120.400 0.055 0.000 2.336 90 D HA 0.133 4.773 4.640 -0.000 0.000 0.229 90 D C 1.732 178.034 176.300 0.003 0.000 1.061 90 D CA 0.712 54.726 54.000 0.023 0.000 0.875 90 D CB -0.504 40.311 40.800 0.025 0.000 0.904 90 D HN 0.407 nan 8.370 nan 0.000 0.525 91 G N 0.276 109.079 108.800 0.006 0.000 2.199 91 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 91 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 91 G C 0.438 175.382 174.900 0.074 0.000 0.982 91 G CA 0.434 45.500 45.100 -0.057 0.000 0.632 91 G HN 0.837 nan 8.290 nan 0.000 0.529 92 S N 0.736 116.507 115.700 0.117 0.000 2.576 92 S HA 0.493 4.963 4.470 -0.000 0.000 0.276 92 S C -0.075 174.669 174.600 0.240 0.000 1.339 92 S CA -0.208 58.079 58.200 0.145 0.000 1.039 92 S CB 1.525 64.769 63.200 0.072 0.000 0.902 92 S HN 0.210 nan 8.310 nan 0.000 0.516 93 D N 1.457 121.974 120.400 0.195 0.000 2.443 93 D HA 0.138 4.778 4.640 -0.000 0.000 0.239 93 D C -0.118 176.148 176.300 -0.057 0.000 1.136 93 D CA 0.262 54.300 54.000 0.063 0.000 0.879 93 D CB 0.313 41.129 40.800 0.026 0.000 1.195 93 D HN 0.721 nan 8.370 nan 0.000 0.443 94 D N 2.066 122.358 120.400 -0.180 0.000 2.401 94 D HA 0.052 4.691 4.640 -0.000 0.000 0.254 94 D C -1.797 174.291 176.300 -0.355 0.000 1.192 94 D CA -1.423 52.440 54.000 -0.228 0.000 0.885 94 D CB 1.093 41.721 40.800 -0.287 0.000 1.147 94 D HN 0.004 nan 8.370 nan 0.000 0.478 95 P HA -0.115 nan 4.420 nan 0.000 0.221 95 P C 0.506 177.399 177.300 -0.679 0.000 1.145 95 P CA 1.206 64.053 63.100 -0.421 0.000 0.795 95 P CB 0.194 31.767 31.700 -0.212 0.000 0.775 96 K N -2.127 117.972 120.400 -0.501 0.000 2.404 96 K HA 0.033 4.353 4.320 -0.000 0.000 0.194 96 K C -0.147 176.255 176.600 -0.330 0.000 1.023 96 K CA 0.043 56.110 56.287 -0.367 0.000 1.094 96 K CB -0.172 32.199 32.500 -0.215 0.000 0.841 96 K HN 0.228 nan 8.250 nan 0.000 0.523 97 H N 0.002 118.959 119.070 -0.189 0.000 2.839 97 H HA -0.153 4.403 4.556 -0.000 0.000 0.298 97 H C -0.476 174.689 175.328 -0.272 0.000 1.224 97 H CA 0.474 56.393 56.048 -0.216 0.000 1.144 97 H CB -2.008 27.660 29.762 -0.157 0.000 1.372 97 H HN 0.252 nan 8.280 nan 0.000 0.408 98 R N 0.001 120.308 120.500 -0.322 0.000 2.643 98 R HA 0.357 4.697 4.340 -0.000 0.000 0.270 98 R C 1.398 177.446 176.300 -0.420 0.000 1.061 98 R CA 0.814 56.615 56.100 -0.498 0.000 1.107 98 R CB 0.897 30.617 30.300 -0.967 0.000 0.999 98 R HN 0.465 nan 8.270 nan 0.000 0.460 99 G N 1.568 110.200 108.800 -0.280 0.000 3.958 99 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.127 99 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.127 99 G C -0.590 174.301 174.900 -0.014 0.000 1.260 99 G CA -0.644 44.360 45.100 -0.159 0.000 1.105 99 G HN 0.416 nan 8.290 nan 0.000 0.431 100 R N 1.254 121.731 120.500 -0.040 0.000 2.494 100 R HA 0.340 4.680 4.340 -0.000 0.000 0.291 100 R C 1.377 177.679 176.300 0.002 0.000 0.953 100 R CA 1.431 57.516 56.100 -0.024 0.000 1.098 100 R CB 0.074 30.368 30.300 -0.009 0.000 0.911 100 R HN 1.260 nan 8.270 nan 0.000 0.407 101 G N 2.046 110.859 108.800 0.022 0.000 2.199 101 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.254 101 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.254 101 G C 0.243 175.172 174.900 0.048 0.000 0.982 101 G CA 0.195 45.344 45.100 0.082 0.000 0.632 101 G HN 0.671 nan 8.290 nan 0.000 0.529 102 Y N 0.395 120.729 120.300 0.056 0.000 2.498 102 Y HA 0.662 5.212 4.550 -0.000 0.000 0.259 102 Y C 1.435 177.376 175.900 0.068 0.000 1.086 102 Y CA 0.727 58.879 58.100 0.087 0.000 1.287 102 Y CB 0.864 39.330 38.460 0.010 0.000 1.146 102 Y HN 0.743 nan 8.280 nan 0.000 0.523 103 A N 0.185 123.088 122.820 0.139 0.000 2.549 103 A HA 0.675 4.995 4.320 -0.000 0.000 0.297 103 A C -2.920 174.649 177.584 -0.024 0.000 1.061 103 A CA -1.706 50.388 52.037 0.094 0.000 0.690 103 A CB 1.173 20.233 19.000 0.099 0.000 1.287 103 A HN -0.204 nan 8.150 nan 0.000 0.402 104 P HA 0.289 nan 4.420 nan 0.000 0.275 104 P C -0.271 176.973 177.300 -0.092 0.000 1.266 104 P CA 0.076 63.177 63.100 0.002 0.000 0.793 104 P CB 0.339 32.105 31.700 0.111 0.000 1.074 105 Y N -1.536 118.827 120.300 0.104 0.000 2.466 105 Y HA 0.053 4.602 4.550 -0.000 0.000 0.272 105 Y C 1.370 177.332 175.900 0.103 0.000 1.169 105 Y CA 0.556 58.713 58.100 0.095 0.000 1.285 105 Y CB 0.270 38.771 38.460 0.068 0.000 1.078 105 Y HN 0.296 nan 8.280 nan 0.000 0.523 106 Q N -1.024 118.897 119.800 0.201 0.000 2.737 106 Q HA 0.172 4.512 4.340 -0.000 0.000 0.307 106 Q C -1.468 174.557 176.000 0.040 0.000 0.905 106 Q CA -1.008 54.877 55.803 0.136 0.000 0.753 106 Q CB 0.590 29.390 28.738 0.103 0.000 1.463 106 Q HN 0.031 nan 8.270 nan 0.000 0.455 107 N N 1.011 119.610 118.700 -0.168 0.000 2.434 107 N HA 0.213 4.953 4.740 -0.000 0.000 0.273 107 N C -1.353 174.086 175.510 -0.118 0.000 1.210 107 N CA 0.530 53.371 53.050 -0.348 0.000 0.992 107 N CB -0.129 37.754 38.487 -1.007 0.000 1.355 107 N HN 0.622 nan 8.380 nan 0.000 0.495 108 S N 1.348 117.051 115.700 0.005 0.000 2.651 108 S HA 0.407 4.877 4.470 -0.000 0.000 0.279 108 S C -0.619 174.048 174.600 0.111 0.000 1.148 108 S CA -1.161 57.074 58.200 0.058 0.000 0.837 108 S CB 1.406 64.650 63.200 0.074 0.000 1.138 108 S HN 0.428 nan 8.310 nan 0.000 0.478 109 K N 0.842 121.317 120.400 0.125 0.000 2.350 109 K HA 0.490 4.810 4.320 -0.000 0.000 0.279 109 K C -0.384 176.319 176.600 0.171 0.000 1.027 109 K CA -0.396 55.987 56.287 0.161 0.000 0.969 109 K CB 0.366 32.953 32.500 0.146 0.000 0.954 109 K HN 0.730 nan 8.250 nan 0.000 0.474 110 V N -0.019 120.020 119.914 0.208 0.000 3.040 110 V HA 0.591 4.711 4.120 -0.000 0.000 0.312 110 V C -0.911 175.331 176.094 0.247 0.000 1.115 110 V CA -0.736 61.696 62.300 0.220 0.000 0.998 110 V CB 2.065 34.026 31.823 0.231 0.000 1.042 110 V HN 0.738 nan 8.190 nan 0.000 0.433 111 T N 4.765 119.472 114.554 0.254 0.000 2.864 111 T HA 0.717 5.067 4.350 -0.000 0.000 0.299 111 T C -0.713 174.202 174.700 0.358 0.000 1.011 111 T CA 0.020 62.290 62.100 0.284 0.000 0.975 111 T CB 0.772 69.761 68.868 0.202 0.000 0.962 111 T HN 0.966 nan 8.240 nan 0.000 0.448 112 I N 5.258 126.034 120.570 0.343 0.000 2.607 112 I HA 0.714 4.884 4.170 -0.000 0.000 0.290 112 I C -1.558 174.711 176.117 0.254 0.000 1.129 112 I CA -1.244 60.208 61.300 0.254 0.000 1.042 112 I CB 1.241 39.336 38.000 0.159 0.000 1.242 112 I HN 0.755 nan 8.210 nan 0.000 0.421 113 I N 3.620 124.314 120.570 0.207 0.000 2.969 113 I HA 0.783 4.953 4.170 -0.000 0.000 0.307 113 I C -1.092 175.109 176.117 0.139 0.000 1.149 113 I CA -0.552 60.873 61.300 0.207 0.000 1.008 113 I CB 2.378 40.548 38.000 0.283 0.000 1.232 113 I HN 0.561 nan 8.210 nan 0.000 0.435 114 S N 2.410 118.203 115.700 0.155 0.000 2.548 114 S HA 0.721 5.191 4.470 -0.000 0.000 0.286 114 S C -1.381 173.357 174.600 0.231 0.000 1.098 114 S CA -0.636 57.653 58.200 0.148 0.000 0.930 114 S CB 1.772 65.031 63.200 0.099 0.000 1.070 114 S HN 0.852 nan 8.310 nan 0.000 0.480 115 Y N 2.005 122.354 120.300 0.082 0.000 2.396 115 Y HA 0.399 4.948 4.550 -0.000 0.000 0.332 115 Y C -0.264 175.678 175.900 0.070 0.000 1.034 115 Y CA -0.425 57.727 58.100 0.088 0.000 1.057 115 Y CB 1.190 39.714 38.460 0.107 0.000 1.220 115 Y HN 0.892 nan 8.280 nan 0.000 0.440 116 N N 5.100 123.549 118.700 -0.418 0.000 2.721 116 N HA -0.272 4.468 4.740 -0.000 0.000 0.249 116 N C -0.020 175.456 175.510 -0.056 0.000 1.072 116 N CA 1.751 54.652 53.050 -0.248 0.000 0.710 116 N CB -0.850 37.502 38.487 -0.225 0.000 0.993 116 N HN 1.025 nan 8.380 nan 0.000 0.547 117 E N -4.620 115.569 120.200 -0.018 0.000 3.916 117 E HA -0.266 4.084 4.350 -0.000 0.000 0.331 117 E C -0.466 176.175 176.600 0.068 0.000 0.729 117 E CA 1.325 57.741 56.400 0.027 0.000 1.222 117 E CB -2.016 27.692 29.700 0.013 0.000 1.633 117 E HN 0.599 nan 8.360 nan 0.000 0.437 118 c N 1.528 120.179 118.600 0.086 0.000 2.514 118 c HA 0.443 5.013 4.570 -0.000 0.000 0.392 118 c C 0.883 175.027 174.090 0.091 0.000 1.294 118 c CA -0.718 55.670 56.329 0.098 0.000 1.957 118 c CB 0.331 42.910 42.510 0.115 0.000 2.541 118 c HN 0.107 nan 8.230 nan 0.000 0.569 119 V N 5.047 124.996 119.914 0.058 0.000 2.459 119 V HA 0.577 4.696 4.120 -0.000 0.000 0.295 119 V C -0.212 175.698 176.094 -0.306 0.000 1.029 119 V CA -0.288 61.999 62.300 -0.022 0.000 0.874 119 V CB 1.353 33.247 31.823 0.118 0.000 0.985 119 V HN 0.680 nan 8.190 nan 0.000 0.438 120 L N 3.778 124.784 121.223 -0.362 0.000 2.381 120 L HA 0.865 5.204 4.340 -0.000 0.000 0.268 120 L C -0.236 176.173 176.870 -0.768 0.000 0.997 120 L CA -0.105 54.286 54.840 -0.748 0.000 0.818 120 L CB 2.240 43.952 42.059 -0.580 0.000 1.310 120 L HN 0.691 nan 8.230 nan 0.000 0.416 121 S N -0.130 114.894 115.700 -1.126 0.000 2.542 121 S HA 0.354 4.824 4.470 -0.000 0.000 0.276 121 S C -0.947 173.595 174.600 -0.097 0.000 1.148 121 S CA -0.607 57.348 58.200 -0.408 0.000 0.886 121 S CB 1.300 64.238 63.200 -0.437 0.000 1.109 121 S HN 0.772 nan 8.310 nan 0.000 0.458 122 D N 3.167 123.775 120.400 0.346 0.000 2.368 122 D HA 0.166 4.806 4.640 -0.000 0.000 0.218 122 D C 0.309 176.737 176.300 0.212 0.000 1.112 122 D CA -0.183 54.024 54.000 0.345 0.000 0.834 122 D CB -0.311 40.718 40.800 0.382 0.000 0.953 122 D HN 0.556 nan 8.370 nan 0.000 0.505 123 I N 1.334 122.013 120.570 0.182 0.000 2.533 123 I HA 0.026 4.196 4.170 -0.000 0.000 0.284 123 I C 0.540 176.768 176.117 0.186 0.000 1.109 123 I CA -0.381 61.024 61.300 0.175 0.000 1.412 123 I CB 0.150 38.244 38.000 0.156 0.000 1.396 123 I HN -0.166 nan 8.210 nan 0.000 0.543 124 N N 6.391 125.205 118.700 0.191 0.000 2.356 124 N HA -0.015 4.725 4.740 -0.000 0.000 0.252 124 N C 1.040 176.703 175.510 0.255 0.000 1.241 124 N CA -0.035 53.138 53.050 0.206 0.000 0.861 124 N CB 0.742 39.362 38.487 0.222 0.000 1.075 124 N HN 0.616 nan 8.380 nan 0.000 0.461 125 I N -1.434 119.254 120.570 0.197 0.000 3.875 125 I HA 0.184 4.354 4.170 -0.000 0.000 0.329 125 I C -0.079 176.167 176.117 0.215 0.000 1.295 125 I CA -0.208 61.199 61.300 0.178 0.000 1.129 125 I CB -0.092 37.955 38.000 0.078 0.000 1.008 125 I HN 0.291 nan 8.210 nan 0.000 0.413 126 S N 0.155 115.979 115.700 0.208 0.000 2.565 126 S HA 0.385 4.855 4.470 -0.000 0.000 0.269 126 S C -0.740 173.694 174.600 -0.276 0.000 1.153 126 S CA -0.995 57.199 58.200 -0.009 0.000 0.835 126 S CB 1.734 64.897 63.200 -0.061 0.000 1.122 126 S HN 0.265 nan 8.310 nan 0.000 0.462 127 K N 1.309 121.254 120.400 -0.759 0.000 2.451 127 K HA 0.097 4.417 4.320 -0.000 0.000 0.280 127 K C 0.004 176.451 176.600 -0.254 0.000 1.020 127 K CA 0.646 56.507 56.287 -0.711 0.000 1.008 127 K CB -0.155 31.915 32.500 -0.716 0.000 0.917 127 K HN 0.771 nan 8.250 nan 0.000 0.478 128 E N 0.532 120.660 120.200 -0.120 0.000 2.539 128 E HA -0.247 4.103 4.350 -0.000 0.000 0.253 128 E C 0.337 176.912 176.600 -0.042 0.000 1.145 128 E CA 0.335 56.707 56.400 -0.047 0.000 0.738 128 E CB -1.998 27.672 29.700 -0.050 0.000 1.308 128 E HN 0.812 nan 8.360 nan 0.000 0.409 129 G N 0.423 109.203 108.800 -0.034 0.000 2.651 129 G HA2 0.416 4.376 3.960 -0.000 0.000 0.260 129 G HA3 0.416 4.376 3.960 -0.000 0.000 0.260 129 G C 0.327 175.223 174.900 -0.006 0.000 1.216 129 G CA -0.611 44.474 45.100 -0.025 0.000 0.913 129 G HN 0.197 nan 8.290 nan 0.000 0.535 130 I N 0.021 120.579 120.570 -0.020 0.000 2.648 130 I HA 0.060 4.230 4.170 -0.000 0.000 0.284 130 I C 0.626 176.747 176.117 0.007 0.000 1.153 130 I CA -0.321 60.970 61.300 -0.014 0.000 1.426 130 I CB 0.997 38.977 38.000 -0.034 0.000 1.381 130 I HN 0.220 nan 8.210 nan 0.000 0.571 131 K N 7.414 127.822 120.400 0.015 0.000 2.383 131 K HA 0.291 4.611 4.320 -0.000 0.000 0.286 131 K C -0.780 175.842 176.600 0.035 0.000 1.051 131 K CA 0.281 56.589 56.287 0.034 0.000 0.974 131 K CB 0.423 32.935 32.500 0.021 0.000 0.968 131 K HN 0.490 nan 8.250 nan 0.000 0.475 132 R N 3.134 123.686 120.500 0.086 0.000 2.774 132 R HA 0.332 4.672 4.340 -0.000 0.000 0.272 132 R C -1.137 175.310 176.300 0.244 0.000 1.000 132 R CA -0.959 55.221 56.100 0.133 0.000 0.906 132 R CB 1.263 31.653 30.300 0.150 0.000 1.227 132 R HN 0.662 nan 8.270 nan 0.000 0.468 133 W N 3.738 125.067 121.300 0.048 0.000 2.316 133 W HA 0.393 5.052 4.660 -0.000 0.000 0.308 133 W C -0.990 175.695 176.519 0.277 0.000 1.106 133 W CA -0.508 56.888 57.345 0.084 0.000 1.262 133 W CB 1.014 30.476 29.460 0.002 0.000 1.233 133 W HN 0.435 nan 8.180 nan 0.000 0.447 134 R N 4.285 124.589 120.500 -0.326 0.000 2.778 134 R HA 0.456 4.796 4.340 -0.000 0.000 0.277 134 R C -0.572 175.327 176.300 -0.667 0.000 0.977 134 R CA -1.114 54.816 56.100 -0.283 0.000 0.950 134 R CB 2.907 33.137 30.300 -0.116 0.000 1.165 134 R HN 0.454 nan 8.270 nan 0.000 0.474 135 R N 2.277 122.531 120.500 -0.410 0.000 2.393 135 R HA 0.319 4.659 4.340 -0.000 0.000 0.310 135 R C -1.007 175.161 176.300 -0.219 0.000 0.968 135 R CA -0.462 55.389 56.100 -0.414 0.000 0.867 135 R CB 0.672 30.788 30.300 -0.306 0.000 1.124 135 R HN 0.298 nan 8.270 nan 0.000 0.450 136 F N 1.427 121.309 119.950 -0.114 0.000 2.371 136 F HA 0.162 4.689 4.527 -0.000 0.000 0.329 136 F C 0.753 176.555 175.800 0.002 0.000 1.107 136 F CA -1.139 56.833 58.000 -0.047 0.000 1.137 136 F CB 0.485 39.462 39.000 -0.038 0.000 1.214 136 F HN 0.537 nan 8.300 nan 0.000 0.536 137 D N 0.362 120.913 120.400 0.252 0.000 2.493 137 D HA 0.422 5.062 4.640 -0.000 0.000 0.240 137 D C 0.266 176.649 176.300 0.138 0.000 1.142 137 D CA 1.111 55.214 54.000 0.172 0.000 0.872 137 D CB 0.479 41.367 40.800 0.145 0.000 1.173 137 D HN 0.756 nan 8.370 nan 0.000 0.467 138 G N 2.783 111.640 108.800 0.096 0.000 2.356 138 G HA2 0.142 4.102 3.960 -0.000 0.000 0.281 138 G HA3 0.142 4.102 3.960 -0.000 0.000 0.281 138 G C -2.196 172.728 174.900 0.041 0.000 1.246 138 G CA -0.556 44.588 45.100 0.073 0.000 0.889 138 G HN 0.314 nan 8.290 nan 0.000 0.486 139 P HA 0.106 nan 4.420 nan 0.000 0.222 139 P C 1.374 178.684 177.300 0.017 0.000 1.147 139 P CA 1.151 64.265 63.100 0.023 0.000 0.790 139 P CB 0.082 31.798 31.700 0.028 0.000 0.780 140 c N -1.743 116.870 118.600 0.022 0.000 2.791 140 c HA 0.638 5.208 4.570 -0.000 0.000 0.270 140 c C 1.301 175.357 174.090 -0.057 0.000 1.257 140 c CA 0.390 56.726 56.329 0.011 0.000 1.699 140 c CB -1.224 41.317 42.510 0.050 0.000 1.904 140 c HN 0.393 nan 8.230 nan 0.000 0.603 141 G N 0.093 108.848 108.800 -0.075 0.000 2.354 141 G HA2 0.197 4.157 3.960 -0.000 0.000 0.582 141 G HA3 0.197 4.157 3.960 -0.000 0.000 0.582 141 G C -0.700 174.149 174.900 -0.084 0.000 1.316 141 G CA -0.415 44.578 45.100 -0.178 0.000 0.995 141 G HN 0.297 nan 8.290 nan 0.000 0.573 142 Y N 0.463 120.718 120.300 -0.074 0.000 2.230 142 Y HA 0.594 5.144 4.550 -0.000 0.000 0.354 142 Y C 0.883 176.766 175.900 -0.028 0.000 1.343 142 Y CA -1.326 56.764 58.100 -0.017 0.000 1.693 142 Y CB -0.054 38.428 38.460 0.037 0.000 1.553 142 Y HN 0.715 nan 8.280 nan 0.000 0.599 143 D N 0.564 121.194 120.400 0.385 0.000 2.382 143 D HA 0.285 4.924 4.640 -0.000 0.000 0.245 143 D C -0.768 175.635 176.300 0.171 0.000 1.120 143 D CA 0.067 54.201 54.000 0.224 0.000 0.890 143 D CB 1.132 42.055 40.800 0.204 0.000 1.201 143 D HN 0.603 nan 8.370 nan 0.000 0.433 144 L N 1.181 122.323 121.223 -0.136 0.000 2.333 144 L HA 0.538 4.878 4.340 -0.000 0.000 0.263 144 L C -0.957 175.734 176.870 -0.299 0.000 1.014 144 L CA -1.294 53.265 54.840 -0.470 0.000 0.820 144 L CB 1.927 43.267 42.059 -1.199 0.000 1.352 144 L HN 0.534 nan 8.230 nan 0.000 0.421 145 Y N -1.685 118.497 120.300 -0.198 0.000 2.562 145 Y HA 0.682 5.231 4.550 -0.000 0.000 0.345 145 Y C -0.127 175.920 175.900 0.246 0.000 1.045 145 Y CA -1.323 56.813 58.100 0.060 0.000 1.028 145 Y CB 0.719 39.206 38.460 0.046 0.000 1.297 145 Y HN 0.587 nan 8.280 nan 0.000 0.463 146 T N -0.009 114.838 114.554 0.488 0.000 2.868 146 T HA 0.682 5.032 4.350 -0.000 0.000 0.292 146 T C 0.571 175.387 174.700 0.193 0.000 1.028 146 T CA -0.222 62.016 62.100 0.230 0.000 1.059 146 T CB 0.932 69.764 68.868 -0.060 0.000 0.991 146 T HN 1.097 nan 8.240 nan 0.000 0.531 147 A N 1.224 124.060 122.820 0.027 0.000 2.346 147 A HA 0.393 4.713 4.320 -0.000 0.000 0.252 147 A C 0.177 177.761 177.584 -0.000 0.000 1.089 147 A CA -0.714 51.352 52.037 0.048 0.000 0.797 147 A CB -0.447 18.535 19.000 -0.029 0.000 1.047 147 A HN 0.884 nan 8.150 nan 0.000 0.494 148 D N 0.571 120.978 120.400 0.012 0.000 2.583 148 D HA 0.115 4.755 4.640 -0.000 0.000 0.232 148 D C 0.667 176.935 176.300 -0.053 0.000 1.128 148 D CA 1.775 55.764 54.000 -0.018 0.000 0.859 148 D CB -0.216 40.577 40.800 -0.013 0.000 1.169 148 D HN 0.633 nan 8.370 nan 0.000 0.481 149 N N 0.025 118.689 118.700 -0.061 0.000 2.936 149 N HA -0.227 4.513 4.740 -0.000 0.000 0.236 149 N C 0.856 176.291 175.510 -0.125 0.000 0.930 149 N CA 0.472 53.477 53.050 -0.075 0.000 0.966 149 N CB -0.841 37.615 38.487 -0.051 0.000 1.090 149 N HN 0.206 nan 8.380 nan 0.000 0.592 150 V N 0.227 120.034 119.914 -0.179 0.000 2.427 150 V HA -0.082 4.038 4.120 -0.000 0.000 0.248 150 V C 1.093 176.967 176.094 -0.367 0.000 1.051 150 V CA 1.248 63.371 62.300 -0.294 0.000 1.048 150 V CB -0.138 31.398 31.823 -0.478 0.000 0.666 150 V HN 0.283 nan 8.190 nan 0.000 0.456 151 I N 0.403 120.767 120.570 -0.344 0.000 2.460 151 I HA 0.409 4.579 4.170 -0.000 0.000 0.298 151 I C -2.411 173.531 176.117 -0.292 0.000 0.989 151 I CA -3.051 57.967 61.300 -0.469 0.000 1.173 151 I CB 1.001 38.823 38.000 -0.298 0.000 1.338 151 I HN 0.063 nan 8.210 nan 0.000 0.456 152 P HA 0.169 nan 4.420 nan 0.000 0.269 152 P C 0.476 177.753 177.300 -0.039 0.000 1.209 152 P CA -0.293 62.760 63.100 -0.079 0.000 0.776 152 P CB 0.622 32.339 31.700 0.029 0.000 0.876 153 K N 0.822 121.221 120.400 -0.002 0.000 2.286 153 K HA -0.211 4.109 4.320 -0.000 0.000 0.203 153 K C 1.062 177.682 176.600 0.033 0.000 1.045 153 K CA 1.531 57.827 56.287 0.015 0.000 0.935 153 K CB -0.270 32.243 32.500 0.023 0.000 0.737 153 K HN 0.460 nan 8.250 nan 0.000 0.460 154 D N -0.377 120.049 120.400 0.043 0.000 2.347 154 D HA 0.040 4.680 4.640 -0.000 0.000 0.215 154 D C 0.750 177.089 176.300 0.065 0.000 0.976 154 D CA 0.886 54.924 54.000 0.063 0.000 0.884 154 D CB 0.217 41.066 40.800 0.082 0.000 0.915 154 D HN 0.327 nan 8.370 nan 0.000 0.526 155 G N -0.574 108.249 108.800 0.039 0.000 2.642 155 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.231 155 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.231 155 G C -0.276 174.650 174.900 0.043 0.000 1.338 155 G CA -0.191 44.933 45.100 0.040 0.000 0.883 155 G HN 0.239 nan 8.290 nan 0.000 0.570 156 L N -0.391 120.861 121.223 0.048 0.000 2.416 156 L HA 0.742 5.081 4.340 -0.000 0.000 0.263 156 L C 1.428 178.337 176.870 0.066 0.000 1.065 156 L CA -1.081 53.793 54.840 0.056 0.000 0.798 156 L CB 1.198 43.217 42.059 -0.067 0.000 1.267 156 L HN 0.532 nan 8.230 nan 0.000 0.467 157 R N -0.064 120.463 120.500 0.044 0.000 2.531 157 R HA 0.380 4.720 4.340 -0.000 0.000 0.316 157 R C -0.195 176.056 176.300 -0.081 0.000 0.955 157 R CA -0.108 55.989 56.100 -0.006 0.000 1.120 157 R CB 1.318 31.612 30.300 -0.010 0.000 1.361 157 R HN 0.859 nan 8.270 nan 0.000 0.534 158 G N -0.324 108.434 108.800 -0.070 0.000 2.556 158 G HA2 0.610 4.570 3.960 -0.000 0.000 0.294 158 G HA3 0.610 4.570 3.960 -0.000 0.000 0.294 158 G C -1.847 173.018 174.900 -0.058 0.000 1.516 158 G CA 0.039 45.091 45.100 -0.080 0.000 0.824 158 G HN 0.165 nan 8.290 nan 0.000 0.535 159 A N 0.183 123.026 122.820 0.038 0.000 2.555 159 A HA 0.973 5.293 4.320 -0.000 0.000 0.297 159 A C -1.132 176.593 177.584 0.236 0.000 1.060 159 A CA -0.457 51.579 52.037 -0.001 0.000 0.710 159 A CB 0.976 19.915 19.000 -0.100 0.000 1.282 159 A HN 2.280 nan 8.150 nan 0.000 0.399 160 F N -0.371 119.606 119.950 0.044 0.000 2.713 160 F HA 0.788 5.315 4.527 -0.000 0.000 0.311 160 F C -1.508 174.338 175.800 0.077 0.000 1.141 160 F CA -1.242 56.801 58.000 0.073 0.000 0.939 160 F CB 1.010 40.038 39.000 0.046 0.000 1.325 160 F HN 0.405 nan 8.300 nan 0.000 0.453 161 V N 1.458 121.460 119.914 0.146 0.000 2.513 161 V HA 0.655 4.775 4.120 -0.000 0.000 0.299 161 V C -1.352 174.786 176.094 0.074 0.000 1.035 161 V CA -0.154 62.087 62.300 -0.098 0.000 0.889 161 V CB 1.563 33.053 31.823 -0.555 0.000 0.988 161 V HN 0.845 nan 8.190 nan 0.000 0.440 162 D N 2.481 122.957 120.400 0.126 0.000 2.837 162 D HA 0.298 4.938 4.640 -0.000 0.000 0.220 162 D C -0.723 175.689 176.300 0.187 0.000 1.236 162 D CA -0.650 53.482 54.000 0.219 0.000 0.838 162 D CB 1.907 42.932 40.800 0.374 0.000 1.647 162 D HN 0.369 nan 8.370 nan 0.000 0.486 163 K N 1.733 122.215 120.400 0.137 0.000 2.412 163 K HA 0.138 4.458 4.320 -0.000 0.000 0.281 163 K C -0.654 176.042 176.600 0.160 0.000 1.027 163 K CA -0.116 56.248 56.287 0.129 0.000 0.989 163 K CB 0.598 33.160 32.500 0.102 0.000 0.935 163 K HN 0.305 nan 8.250 nan 0.000 0.475 164 D N 3.255 123.756 120.400 0.169 0.000 2.518 164 D HA 0.215 4.855 4.640 -0.000 0.000 0.230 164 D C 0.801 177.187 176.300 0.144 0.000 1.138 164 D CA 0.496 54.598 54.000 0.170 0.000 0.964 164 D CB 0.101 41.005 40.800 0.174 0.000 1.011 164 D HN 0.737 nan 8.370 nan 0.000 0.517 165 G N 3.026 111.894 108.800 0.112 0.000 2.601 165 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.306 165 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.306 165 G C 1.278 176.219 174.900 0.069 0.000 1.172 165 G CA 0.666 45.819 45.100 0.088 0.000 0.966 165 G HN 0.442 nan 8.290 nan 0.000 0.542 166 T N 0.306 114.894 114.554 0.057 0.000 2.896 166 T HA 0.205 4.555 4.350 -0.000 0.000 0.263 166 T C 0.855 175.479 174.700 -0.128 0.000 1.050 166 T CA 1.732 63.788 62.100 -0.074 0.000 1.140 166 T CB -0.113 68.644 68.868 -0.185 0.000 0.877 166 T HN 0.327 nan 8.240 nan 0.000 0.457 167 Y N 1.360 121.679 120.300 0.033 0.000 2.387 167 Y HA 0.348 4.898 4.550 -0.000 0.000 0.330 167 Y C 0.151 176.062 175.900 0.019 0.000 1.133 167 Y CA -1.534 56.580 58.100 0.024 0.000 1.152 167 Y CB 0.748 39.212 38.460 0.006 0.000 1.215 167 Y HN -0.054 nan 8.280 nan 0.000 0.466 168 D N 3.320 123.830 120.400 0.184 0.000 2.383 168 D HA 0.159 4.799 4.640 -0.000 0.000 0.252 168 D C -0.546 175.761 176.300 0.012 0.000 1.166 168 D CA 0.225 54.270 54.000 0.075 0.000 0.879 168 D CB 0.789 41.621 40.800 0.054 0.000 1.164 168 D HN 0.421 nan 8.370 nan 0.000 0.462 169 K N 0.728 121.084 120.400 -0.075 0.000 2.328 169 K HA 0.516 4.836 4.320 -0.000 0.000 0.246 169 K C -0.797 175.551 176.600 -0.421 0.000 0.955 169 K CA -1.006 55.104 56.287 -0.294 0.000 0.817 169 K CB 2.355 34.559 32.500 -0.494 0.000 1.208 169 K HN 0.082 nan 8.250 nan 0.000 0.432 170 V N 2.968 122.584 119.914 -0.497 0.000 2.407 170 V HA 0.274 4.394 4.120 -0.000 0.000 0.278 170 V C -1.007 174.590 176.094 -0.828 0.000 1.037 170 V CA -0.578 61.452 62.300 -0.450 0.000 0.900 170 V CB 0.183 31.915 31.823 -0.152 0.000 0.983 170 V HN 0.564 nan 8.190 nan 0.000 0.459 171 Y N 5.154 125.039 120.300 -0.690 0.000 2.364 171 Y HA 0.729 5.279 4.550 -0.000 0.000 0.340 171 Y C 0.277 175.723 175.900 -0.757 0.000 0.975 171 Y CA -0.805 56.797 58.100 -0.830 0.000 1.089 171 Y CB 1.826 39.557 38.460 -1.215 0.000 1.192 171 Y HN 0.628 nan 8.280 nan 0.000 0.454 172 I N 1.034 121.349 120.570 -0.424 0.000 2.689 172 I HA 0.742 4.912 4.170 -0.000 0.000 0.299 172 I C -1.800 174.225 176.117 -0.152 0.000 1.059 172 I CA -1.213 59.865 61.300 -0.371 0.000 1.055 172 I CB 2.005 39.614 38.000 -0.653 0.000 1.243 172 I HN 0.330 nan 8.210 nan 0.000 0.425 173 L N 5.753 126.927 121.223 -0.083 0.000 2.334 173 L HA 0.744 5.084 4.340 -0.000 0.000 0.276 173 L C -0.667 176.240 176.870 0.061 0.000 1.014 173 L CA -0.253 54.531 54.840 -0.094 0.000 0.815 173 L CB 1.713 43.716 42.059 -0.093 0.000 1.268 173 L HN 0.738 nan 8.230 nan 0.000 0.428 174 F N -1.567 118.377 119.950 -0.010 0.000 2.741 174 F HA 0.694 5.221 4.527 -0.000 0.000 0.311 174 F C -0.794 175.071 175.800 0.107 0.000 1.149 174 F CA -0.869 57.147 58.000 0.026 0.000 0.930 174 F CB 1.431 40.440 39.000 0.016 0.000 1.312 174 F HN 0.165 nan 8.300 nan 0.000 0.450 175 T N 1.758 116.509 114.554 0.329 0.000 2.788 175 T HA 0.326 4.676 4.350 -0.000 0.000 0.296 175 T C -1.055 173.858 174.700 0.355 0.000 1.009 175 T CA -0.405 61.853 62.100 0.264 0.000 0.949 175 T CB 0.686 69.659 68.868 0.175 0.000 0.946 175 T HN 0.474 nan 8.240 nan 0.000 0.453 176 D N 2.285 122.944 120.400 0.432 0.000 2.339 176 D HA 0.369 5.009 4.640 -0.000 0.000 0.245 176 D C 0.010 176.442 176.300 0.220 0.000 1.115 176 D CA 0.094 54.312 54.000 0.363 0.000 0.917 176 D CB 1.044 42.130 40.800 0.477 0.000 1.192 176 D HN 0.311 nan 8.370 nan 0.000 0.428 177 T N 1.483 116.134 114.554 0.162 0.000 2.815 177 T HA 0.601 4.951 4.350 -0.000 0.000 0.289 177 T C 0.072 174.831 174.700 0.098 0.000 1.000 177 T CA -0.555 61.612 62.100 0.113 0.000 0.958 177 T CB 0.322 69.243 68.868 0.088 0.000 0.944 177 T HN 0.339 nan 8.240 nan 0.000 0.442 178 I N -0.297 120.326 120.570 0.089 0.000 3.264 178 I HA 0.996 5.166 4.170 -0.000 0.000 0.315 178 I C 0.048 176.197 176.117 0.054 0.000 1.154 178 I CA -0.845 60.499 61.300 0.074 0.000 0.962 178 I CB 1.966 40.020 38.000 0.091 0.000 1.265 178 I HN 0.873 nan 8.210 nan 0.000 0.463 179 G N 1.278 110.105 108.800 0.045 0.000 2.619 179 G HA2 0.124 4.084 3.960 -0.000 0.000 0.686 179 G HA3 0.124 4.084 3.960 -0.000 0.000 0.686 179 G C -0.232 174.684 174.900 0.028 0.000 1.256 179 G CA -0.097 45.023 45.100 0.034 0.000 0.826 179 G HN 1.395 nan 8.290 nan 0.000 0.619 180 S N -0.171 115.542 115.700 0.023 0.000 3.142 180 S HA 0.265 4.735 4.470 -0.000 0.000 0.223 180 S C 1.798 176.408 174.600 0.016 0.000 0.939 180 S CA 0.965 59.176 58.200 0.019 0.000 0.826 180 S CB 0.070 63.280 63.200 0.016 0.000 0.823 180 S HN 0.693 nan 8.310 nan 0.000 0.612 181 K N 1.030 121.438 120.400 0.014 0.000 2.097 181 K HA 0.114 4.434 4.320 -0.000 0.000 0.206 181 K C 0.358 176.966 176.600 0.013 0.000 1.049 181 K CA 0.896 57.191 56.287 0.012 0.000 0.933 181 K CB 0.043 32.549 32.500 0.010 0.000 0.717 181 K HN 0.265 nan 8.250 nan 0.000 0.442 182 R N 0.706 121.215 120.500 0.015 0.000 2.513 182 R HA 0.275 4.615 4.340 -0.000 0.000 0.301 182 R C -1.166 175.146 176.300 0.021 0.000 0.968 182 R CA -0.777 55.332 56.100 0.016 0.000 0.872 182 R CB 1.535 31.843 30.300 0.013 0.000 1.177 182 R HN -0.086 nan 8.270 nan 0.000 0.444 183 I N 4.124 124.707 120.570 0.023 0.000 2.379 183 I HA 0.056 4.226 4.170 -0.000 0.000 0.290 183 I C 0.227 176.363 176.117 0.032 0.000 1.063 183 I CA -0.114 61.204 61.300 0.029 0.000 1.351 183 I CB 1.153 39.170 38.000 0.029 0.000 1.410 183 I HN 0.309 nan 8.210 nan 0.000 0.505 184 V N 4.004 123.940 119.914 0.037 0.000 2.715 184 V HA 0.654 4.774 4.120 -0.000 0.000 0.310 184 V C -0.350 175.774 176.094 0.050 0.000 1.054 184 V CA -1.009 61.312 62.300 0.035 0.000 0.928 184 V CB 1.872 33.708 31.823 0.022 0.000 1.007 184 V HN 0.565 nan 8.190 nan 0.000 0.437 185 K N 4.050 124.478 120.400 0.046 0.000 2.159 185 K HA 0.703 5.023 4.320 -0.000 0.000 0.266 185 K C -1.286 175.334 176.600 0.033 0.000 0.975 185 K CA -0.712 55.614 56.287 0.065 0.000 0.865 185 K CB 1.778 34.326 32.500 0.079 0.000 1.087 185 K HN 0.600 nan 8.250 nan 0.000 0.446 186 I N 4.643 125.238 120.570 0.043 0.000 2.468 186 I HA 0.259 4.429 4.170 -0.000 0.000 0.285 186 I C -2.506 173.515 176.117 -0.160 0.000 1.039 186 I CA -2.731 58.511 61.300 -0.096 0.000 1.074 186 I CB 1.575 39.499 38.000 -0.126 0.000 1.228 186 I HN 0.372 nan 8.210 nan 0.000 0.436 187 P HA 0.397 nan 4.420 nan 0.000 0.285 187 P C -1.599 175.423 177.300 -0.463 0.000 1.259 187 P CA -0.118 62.890 63.100 -0.154 0.000 0.794 187 P CB 0.973 32.750 31.700 0.129 0.000 0.940 188 Y N 1.408 121.462 120.300 -0.410 0.000 2.545 188 Y HA 0.549 5.099 4.550 -0.000 0.000 0.348 188 Y C 0.402 175.956 175.900 -0.578 0.000 1.002 188 Y CA -1.031 56.744 58.100 -0.541 0.000 1.039 188 Y CB 2.344 40.319 38.460 -0.809 0.000 1.271 188 Y HN 0.247 nan 8.280 nan 0.000 0.467 189 I N 1.873 122.330 120.570 -0.190 0.000 2.441 189 I HA 0.856 5.026 4.170 -0.000 0.000 0.295 189 I C -1.049 175.062 176.117 -0.010 0.000 0.994 189 I CA -0.532 60.689 61.300 -0.131 0.000 1.144 189 I CB 1.015 38.985 38.000 -0.050 0.000 1.314 189 I HN 0.740 nan 8.210 nan 0.000 0.445 190 A N 6.154 128.895 122.820 -0.131 0.000 2.413 190 A HA 0.768 5.088 4.320 -0.000 0.000 0.307 190 A C -1.329 175.885 177.584 -0.618 0.000 1.087 190 A CA -0.607 51.207 52.037 -0.372 0.000 0.750 190 A CB 1.788 20.423 19.000 -0.608 0.000 1.296 190 A HN 0.707 nan 8.150 nan 0.000 0.423 191 Q N 0.383 119.568 119.800 -1.024 0.000 2.413 191 Q HA 0.878 5.218 4.340 -0.000 0.000 0.276 191 Q C -0.772 174.633 176.000 -0.993 0.000 1.099 191 Q CA -0.770 54.325 55.803 -1.180 0.000 0.814 191 Q CB 2.089 29.958 28.738 -1.448 0.000 1.379 191 Q HN 0.995 nan 8.270 nan 0.000 0.436 192 M N -0.653 118.453 119.600 -0.824 0.000 2.682 192 M HA 0.581 5.061 4.480 -0.000 0.000 0.272 192 M C -1.476 174.610 176.300 -0.357 0.000 1.232 192 M CA -0.926 54.060 55.300 -0.523 0.000 0.849 192 M CB 1.562 33.775 32.600 -0.646 0.000 1.695 192 M HN 0.706 nan 8.290 nan 0.000 0.481 193 c N 2.334 120.867 118.600 -0.111 0.000 2.499 193 c HA 0.242 4.812 4.570 -0.000 0.000 0.386 193 c C 1.980 176.147 174.090 0.128 0.000 1.293 193 c CA -0.561 55.744 56.329 -0.040 0.000 1.884 193 c CB -0.031 42.443 42.510 -0.061 0.000 2.509 193 c HN 0.874 nan 8.230 nan 0.000 0.566 194 L N 4.472 125.737 121.223 0.070 0.000 2.051 194 L HA -0.168 4.172 4.340 -0.000 0.000 0.214 194 L C 1.457 178.410 176.870 0.139 0.000 1.076 194 L CA 2.055 56.977 54.840 0.138 0.000 0.758 194 L CB -0.511 41.599 42.059 0.086 0.000 0.890 194 L HN 0.764 nan 8.230 nan 0.000 0.433 195 N N -0.694 118.060 118.700 0.091 0.000 2.251 195 N HA 0.019 4.759 4.740 -0.000 0.000 0.217 195 N C -0.395 175.094 175.510 -0.035 0.000 1.124 195 N CA -0.176 52.892 53.050 0.030 0.000 0.843 195 N CB -0.132 38.391 38.487 0.060 0.000 1.024 195 N HN 0.296 nan 8.380 nan 0.000 0.501 196 D N 1.704 122.105 120.400 0.002 0.000 2.648 196 D HA -0.128 4.512 4.640 -0.000 0.000 0.229 196 D C 0.573 176.764 176.300 -0.183 0.000 1.119 196 D CA 0.920 54.897 54.000 -0.038 0.000 0.850 196 D CB 0.691 41.570 40.800 0.130 0.000 1.169 196 D HN 0.327 nan 8.370 nan 0.000 0.489 197 E N 1.629 121.710 120.200 -0.199 0.000 2.479 197 E HA 0.272 4.621 4.350 -0.000 0.000 0.193 197 E C 1.139 177.562 176.600 -0.295 0.000 1.049 197 E CA 0.207 56.421 56.400 -0.311 0.000 0.870 197 E CB 0.256 29.796 29.700 -0.267 0.000 0.944 197 E HN 0.730 nan 8.360 nan 0.000 0.492 198 G N 0.681 109.348 108.800 -0.221 0.000 2.660 198 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.247 198 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.247 198 G C 0.230 174.959 174.900 -0.285 0.000 1.328 198 G CA -0.860 44.110 45.100 -0.217 0.000 0.884 198 G HN 0.333 nan 8.290 nan 0.000 0.531 199 G N -0.689 107.858 108.800 -0.421 0.000 2.634 199 G HA2 0.544 4.504 3.960 -0.000 0.000 0.255 199 G HA3 0.544 4.504 3.960 -0.000 0.000 0.255 199 G C -0.900 173.604 174.900 -0.660 0.000 1.205 199 G CA 0.079 44.647 45.100 -0.886 0.000 0.884 199 G HN 0.622 nan 8.290 nan 0.000 0.549 200 P HA 0.116 nan 4.420 nan 0.000 0.249 200 P C 0.246 177.314 177.300 -0.387 0.000 1.229 200 P CA 0.288 63.025 63.100 -0.604 0.000 0.788 200 P CB 0.432 31.570 31.700 -0.938 0.000 1.072 201 S N -2.255 113.276 115.700 -0.282 0.000 2.595 201 S HA 0.397 4.867 4.470 -0.000 0.000 0.281 201 S C 1.204 175.754 174.600 -0.083 0.000 1.117 201 S CA -0.001 58.147 58.200 -0.087 0.000 0.873 201 S CB 1.326 64.547 63.200 0.035 0.000 1.108 201 S HN -0.026 nan 8.310 nan 0.000 0.477 202 S N 0.927 116.609 115.700 -0.030 0.000 2.387 202 S HA -0.160 4.310 4.470 -0.000 0.000 0.230 202 S C 1.648 176.246 174.600 -0.002 0.000 1.035 202 S CA 1.179 59.368 58.200 -0.017 0.000 1.014 202 S CB -0.797 62.404 63.200 0.001 0.000 0.836 202 S HN 0.589 nan 8.310 nan 0.000 0.466 203 L N 2.274 123.502 121.223 0.008 0.000 2.141 203 L HA 0.096 4.436 4.340 -0.000 0.000 0.209 203 L C 2.516 179.407 176.870 0.036 0.000 1.094 203 L CA 1.844 56.704 54.840 0.033 0.000 0.763 203 L CB -0.755 41.332 42.059 0.047 0.000 0.908 203 L HN 0.708 nan 8.230 nan 0.000 0.437 204 S N -3.233 112.450 115.700 -0.029 0.000 2.578 204 S HA 0.039 4.509 4.470 -0.000 0.000 0.231 204 S C 1.757 176.234 174.600 -0.205 0.000 0.994 204 S CA 0.233 58.388 58.200 -0.074 0.000 0.956 204 S CB -0.277 62.835 63.200 -0.146 0.000 0.870 204 S HN 0.404 nan 8.310 nan 0.000 0.494 205 S N 1.259 116.859 115.700 -0.166 0.000 2.447 205 S HA -0.071 4.399 4.470 -0.000 0.000 0.233 205 S C 1.160 175.561 174.600 -0.332 0.000 1.006 205 S CA 0.611 58.674 58.200 -0.227 0.000 0.957 205 S CB -0.854 62.243 63.200 -0.171 0.000 0.773 205 S HN 0.751 nan 8.310 nan 0.000 0.507 206 H N 0.858 119.775 119.070 -0.255 0.000 2.505 206 H HA 0.361 4.917 4.556 -0.000 0.000 0.286 206 H C 0.024 174.929 175.328 -0.704 0.000 1.072 206 H CA -0.225 55.598 56.048 -0.375 0.000 1.141 206 H CB 0.367 29.944 29.762 -0.308 0.000 1.550 206 H HN 0.345 nan 8.280 nan 0.000 0.547 207 R N 0.268 120.501 120.500 -0.446 0.000 2.474 207 R HA 0.078 4.418 4.340 -0.000 0.000 0.295 207 R C -0.651 175.567 176.300 -0.136 0.000 0.980 207 R CA -0.777 55.092 56.100 -0.384 0.000 0.934 207 R CB 1.351 31.600 30.300 -0.086 0.000 1.101 207 R HN 0.089 nan 8.270 nan 0.000 0.469 208 W N 1.059 122.316 121.300 -0.072 0.000 2.293 208 W HA -0.117 4.543 4.660 -0.000 0.000 0.342 208 W C 1.443 178.048 176.519 0.144 0.000 1.274 208 W CA 0.657 58.019 57.345 0.029 0.000 1.290 208 W CB 0.310 29.820 29.460 0.083 0.000 1.176 208 W HN 0.621 nan 8.180 nan 0.000 0.570 209 S N -1.102 114.830 115.700 0.387 0.000 2.603 209 S HA 0.045 4.515 4.470 -0.000 0.000 0.232 209 S C 0.719 175.468 174.600 0.249 0.000 1.016 209 S CA 0.209 58.640 58.200 0.385 0.000 0.976 209 S CB -0.059 63.272 63.200 0.219 0.000 0.921 209 S HN 0.525 nan 8.310 nan 0.000 0.516 210 T N -1.740 112.951 114.554 0.230 0.000 3.209 210 T HA 0.396 4.746 4.350 -0.000 0.000 0.295 210 T C -0.296 174.404 174.700 0.000 0.000 0.977 210 T CA -0.485 61.662 62.100 0.078 0.000 0.922 210 T CB -0.695 68.182 68.868 0.014 0.000 1.152 210 T HN 0.228 nan 8.240 nan 0.000 0.527 211 F N 2.719 122.625 119.950 -0.073 0.000 2.502 211 F HA 0.619 5.146 4.527 -0.000 0.000 0.371 211 F C -0.494 175.221 175.800 -0.142 0.000 1.083 211 F CA -0.927 56.966 58.000 -0.178 0.000 1.174 211 F CB 0.234 39.148 39.000 -0.144 0.000 1.096 211 F HN 0.122 nan 8.300 nan 0.000 0.545 212 L N 6.507 127.444 121.223 -0.476 0.000 2.388 212 L HA 0.525 4.865 4.340 -0.000 0.000 0.264 212 L C -1.081 175.617 176.870 -0.287 0.000 0.998 212 L CA -1.091 53.623 54.840 -0.211 0.000 0.817 212 L CB 2.483 44.511 42.059 -0.052 0.000 1.338 212 L HN 0.530 nan 8.230 nan 0.000 0.414 213 K N 1.213 121.653 120.400 0.066 0.000 2.435 213 K HA 0.826 5.146 4.320 -0.000 0.000 0.251 213 K C -1.796 174.951 176.600 0.246 0.000 0.954 213 K CA -0.812 55.556 56.287 0.136 0.000 0.820 213 K CB 3.000 35.486 32.500 -0.023 0.000 1.292 213 K HN 0.301 nan 8.250 nan 0.000 0.436 214 V N 1.128 121.164 119.914 0.202 0.000 2.760 214 V HA 0.261 4.381 4.120 -0.000 0.000 0.309 214 V C -1.026 175.101 176.094 0.054 0.000 1.077 214 V CA -0.691 61.623 62.300 0.024 0.000 0.910 214 V CB 1.867 33.448 31.823 -0.403 0.000 1.008 214 V HN 1.011 nan 8.190 nan 0.000 0.424 215 E N 4.201 124.373 120.200 -0.046 0.000 2.413 215 E HA 0.305 4.655 4.350 -0.000 0.000 0.263 215 E C -0.948 175.471 176.600 -0.302 0.000 1.015 215 E CA -0.099 56.087 56.400 -0.357 0.000 0.916 215 E CB 0.745 30.249 29.700 -0.326 0.000 0.947 215 E HN 0.617 nan 8.360 nan 0.000 0.440 216 L N 3.329 124.350 121.223 -0.338 0.000 2.344 216 L HA 0.423 4.763 4.340 -0.000 0.000 0.272 216 L C 0.161 176.926 176.870 -0.175 0.000 1.035 216 L CA -0.483 54.186 54.840 -0.286 0.000 0.807 216 L CB 1.475 43.352 42.059 -0.303 0.000 1.237 216 L HN 0.620 nan 8.230 nan 0.000 0.442 217 E N 1.194 121.352 120.200 -0.069 0.000 2.222 217 E HA 0.386 4.736 4.350 -0.000 0.000 0.267 217 E C -1.788 174.769 176.600 -0.072 0.000 0.884 217 E CA -0.575 55.771 56.400 -0.090 0.000 0.764 217 E CB 2.311 31.962 29.700 -0.083 0.000 1.169 217 E HN 0.614 nan 8.360 nan 0.000 0.413 218 c N 5.163 123.606 118.600 -0.261 0.000 3.384 218 c HA 0.426 4.996 4.570 -0.000 0.000 0.294 218 c C -1.662 172.288 174.090 -0.233 0.000 1.062 218 c CA -0.552 55.569 56.329 -0.347 0.000 1.325 218 c CB -0.785 41.234 42.510 -0.818 0.000 1.793 218 c HN 0.684 nan 8.230 nan 0.000 0.563 219 D N 2.619 122.920 120.400 -0.165 0.000 2.433 219 D HA 0.706 5.346 4.640 -0.000 0.000 0.236 219 D C -0.745 175.494 176.300 -0.101 0.000 1.026 219 D CA -0.141 53.780 54.000 -0.130 0.000 0.884 219 D CB 2.409 43.126 40.800 -0.139 0.000 1.384 219 D HN 0.632 nan 8.370 nan 0.000 0.477 220 I N 0.422 120.940 120.570 -0.086 0.000 2.685 220 I HA 0.085 4.255 4.170 -0.000 0.000 0.289 220 I C -1.191 174.875 176.117 -0.085 0.000 1.292 220 I CA -0.452 60.803 61.300 -0.075 0.000 1.050 220 I CB 1.389 39.358 38.000 -0.052 0.000 1.301 220 I HN 0.179 nan 8.210 nan 0.000 0.425 221 D N 5.843 126.195 120.400 -0.081 0.000 2.701 221 D HA -0.196 4.444 4.640 -0.000 0.000 0.235 221 D C 0.989 177.226 176.300 -0.104 0.000 1.155 221 D CA 1.920 55.872 54.000 -0.080 0.000 0.649 221 D CB -0.997 39.765 40.800 -0.064 0.000 1.050 221 D HN 1.292 nan 8.370 nan 0.000 0.425 222 G N -0.703 108.024 108.800 -0.121 0.000 2.268 222 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.240 222 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.240 222 G C 0.391 175.166 174.900 -0.209 0.000 1.010 222 G CA 0.195 45.208 45.100 -0.145 0.000 0.618 222 G HN 0.500 nan 8.290 nan 0.000 0.516 223 R N 0.949 121.304 120.500 -0.242 0.000 2.347 223 R HA 0.503 4.842 4.340 -0.000 0.000 0.304 223 R C -0.223 175.823 176.300 -0.422 0.000 1.072 223 R CA 0.619 56.481 56.100 -0.397 0.000 0.980 223 R CB 1.298 31.357 30.300 -0.401 0.000 0.986 223 R HN 0.180 nan 8.270 nan 0.000 0.448 224 S N 3.891 119.299 115.700 -0.487 0.000 2.667 224 S HA 0.292 4.762 4.470 -0.000 0.000 0.304 224 S C -1.064 173.276 174.600 -0.434 0.000 1.135 224 S CA -0.712 57.265 58.200 -0.372 0.000 1.125 224 S CB 0.233 63.291 63.200 -0.237 0.000 0.996 224 S HN 0.408 nan 8.310 nan 0.000 0.474 225 Y N 3.805 123.919 120.300 -0.311 0.000 2.335 225 Y HA 0.444 4.994 4.550 -0.000 0.000 0.331 225 Y C 1.701 177.395 175.900 -0.342 0.000 1.094 225 Y CA -0.289 57.617 58.100 -0.323 0.000 1.253 225 Y CB 0.789 38.967 38.460 -0.471 0.000 1.203 225 Y HN 0.552 nan 8.280 nan 0.000 0.508 226 R N 0.708 121.274 120.500 0.109 0.000 2.383 226 R HA 0.062 4.401 4.340 -0.000 0.000 0.205 226 R C -0.151 176.346 176.300 0.328 0.000 0.875 226 R CA -0.117 56.072 56.100 0.150 0.000 1.039 226 R CB 0.008 30.345 30.300 0.061 0.000 1.267 226 R HN 0.501 nan 8.270 nan 0.000 0.635 227 Q N 1.881 121.888 119.800 0.345 0.000 2.337 227 Q HA 0.314 4.654 4.340 -0.000 0.000 0.255 227 Q C -0.633 175.507 176.000 0.234 0.000 0.997 227 Q CA 0.058 56.013 55.803 0.254 0.000 0.925 227 Q CB 0.388 29.239 28.738 0.189 0.000 1.212 227 Q HN 0.102 nan 8.270 nan 0.000 0.436 228 I N 5.810 126.420 120.570 0.066 0.000 2.496 228 I HA 0.036 4.206 4.170 -0.000 0.000 0.285 228 I C 0.840 176.915 176.117 -0.071 0.000 1.080 228 I CA 0.061 61.242 61.300 -0.199 0.000 1.404 228 I CB 0.716 38.560 38.000 -0.259 0.000 1.403 228 I HN 0.761 nan 8.210 nan 0.000 0.539 229 I N 3.837 124.363 120.570 -0.073 0.000 2.729 229 I HA 0.072 4.242 4.170 -0.000 0.000 0.256 229 I C 0.435 176.566 176.117 0.024 0.000 1.115 229 I CA 0.381 61.687 61.300 0.011 0.000 1.446 229 I CB 0.180 38.199 38.000 0.032 0.000 1.176 229 I HN 0.616 nan 8.210 nan 0.000 0.446 230 H N -0.272 118.738 119.070 -0.100 0.000 3.024 230 H HA 0.462 5.018 4.556 -0.000 0.000 0.324 230 H C -1.240 174.105 175.328 0.029 0.000 1.347 230 H CA -0.687 55.258 56.048 -0.172 0.000 1.182 230 H CB 1.530 31.071 29.762 -0.369 0.000 1.889 230 H HN 0.062 nan 8.280 nan 0.000 0.528 231 S N 2.543 117.870 115.700 -0.623 0.000 2.596 231 S HA 0.858 5.328 4.470 -0.000 0.000 0.270 231 S C -1.132 173.217 174.600 -0.418 0.000 1.155 231 S CA -0.793 57.295 58.200 -0.187 0.000 0.827 231 S CB 2.804 65.929 63.200 -0.126 0.000 1.130 231 S HN 1.052 nan 8.310 nan 0.000 0.467 232 R N -0.741 119.690 120.500 -0.115 0.000 2.747 232 R HA 0.800 5.140 4.340 -0.000 0.000 0.272 232 R C -1.278 174.940 176.300 -0.136 0.000 1.032 232 R CA -0.753 55.222 56.100 -0.208 0.000 0.896 232 R CB 0.715 30.878 30.300 -0.228 0.000 1.253 232 R HN 0.871 nan 8.270 nan 0.000 0.461 233 T N -0.942 113.472 114.554 -0.233 0.000 2.924 233 T HA 0.690 5.039 4.350 -0.000 0.000 0.291 233 T C -0.332 174.328 174.700 -0.068 0.000 1.045 233 T CA -0.856 61.128 62.100 -0.194 0.000 1.015 233 T CB 1.453 70.055 68.868 -0.444 0.000 1.103 233 T HN 0.371 nan 8.240 nan 0.000 0.496 234 I N 1.365 121.942 120.570 0.012 0.000 2.569 234 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 234 I C -0.370 175.786 176.117 0.064 0.000 1.088 234 I CA -0.864 60.456 61.300 0.033 0.000 1.047 234 I CB 2.314 40.320 38.000 0.010 0.000 1.237 234 I HN 0.782 nan 8.210 nan 0.000 0.421 235 K N 4.403 124.849 120.400 0.075 0.000 2.249 235 K HA 0.452 4.772 4.320 -0.000 0.000 0.280 235 K C 0.072 176.739 176.600 0.113 0.000 1.033 235 K CA -0.024 56.311 56.287 0.081 0.000 0.946 235 K CB 0.786 33.331 32.500 0.076 0.000 1.005 235 K HN 0.795 nan 8.250 nan 0.000 0.469 236 T N -0.203 114.410 114.554 0.098 0.000 2.905 236 T HA 0.308 4.657 4.350 -0.000 0.000 0.283 236 T C 0.421 175.164 174.700 0.071 0.000 1.031 236 T CA -0.632 61.531 62.100 0.105 0.000 1.002 236 T CB 0.940 69.874 68.868 0.110 0.000 1.200 236 T HN 0.473 nan 8.240 nan 0.000 0.560 237 D N 1.016 121.452 120.400 0.060 0.000 2.149 237 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 237 D C 1.284 177.607 176.300 0.038 0.000 0.990 237 D CA 1.944 55.969 54.000 0.041 0.000 0.839 237 D CB -0.228 40.591 40.800 0.031 0.000 0.948 237 D HN 0.792 nan 8.370 nan 0.000 0.460 238 N N -1.345 117.379 118.700 0.040 0.000 2.194 238 N HA 0.129 4.869 4.740 -0.000 0.000 0.231 238 N C -0.799 174.731 175.510 0.034 0.000 1.247 238 N CA -0.231 52.840 53.050 0.034 0.000 0.884 238 N CB 0.945 39.449 38.487 0.028 0.000 1.146 238 N HN -0.099 nan 8.380 nan 0.000 0.516 239 D N -1.227 119.197 120.400 0.039 0.000 2.692 239 D HA 0.417 5.056 4.640 -0.000 0.000 0.303 239 D C -1.440 174.881 176.300 0.034 0.000 1.278 239 D CA -0.124 53.895 54.000 0.032 0.000 0.852 239 D CB 1.781 42.595 40.800 0.023 0.000 1.375 239 D HN -0.045 nan 8.370 nan 0.000 0.453 240 T N 1.218 115.783 114.554 0.018 0.000 2.812 240 T HA 0.490 4.840 4.350 -0.000 0.000 0.282 240 T C -0.326 174.363 174.700 -0.019 0.000 0.990 240 T CA -0.575 61.528 62.100 0.005 0.000 0.960 240 T CB 0.716 69.577 68.868 -0.011 0.000 0.948 240 T HN 0.173 nan 8.240 nan 0.000 0.438 241 I N 3.985 124.552 120.570 -0.005 0.000 2.315 241 I HA 0.329 4.499 4.170 -0.000 0.000 0.291 241 I C -0.117 175.973 176.117 -0.044 0.000 1.006 241 I CA -1.023 60.246 61.300 -0.051 0.000 1.265 241 I CB 1.013 38.976 38.000 -0.062 0.000 1.387 241 I HN 0.467 nan 8.210 nan 0.000 0.475 242 L N 8.731 129.899 121.223 -0.092 0.000 2.260 242 L HA 0.365 4.705 4.340 -0.000 0.000 0.289 242 L C -1.153 175.686 176.870 -0.053 0.000 1.057 242 L CA -0.040 54.769 54.840 -0.051 0.000 0.811 242 L CB 0.317 42.374 42.059 -0.003 0.000 1.184 242 L HN 0.243 nan 8.230 nan 0.000 0.429 243 Y N 4.454 124.732 120.300 -0.037 0.000 2.341 243 Y HA 0.566 5.116 4.550 -0.000 0.000 0.340 243 Y C -0.124 175.793 175.900 0.028 0.000 0.997 243 Y CA -0.514 57.570 58.100 -0.026 0.000 1.149 243 Y CB 1.592 40.108 38.460 0.093 0.000 1.171 243 Y HN 0.317 nan 8.280 nan 0.000 0.494 244 V N 5.291 125.182 119.914 -0.039 0.000 2.443 244 V HA 0.279 4.399 4.120 -0.000 0.000 0.293 244 V C -0.885 174.975 176.094 -0.391 0.000 1.021 244 V CA -1.087 61.126 62.300 -0.146 0.000 0.848 244 V CB 1.272 33.020 31.823 -0.124 0.000 0.998 244 V HN 0.459 nan 8.190 nan 0.000 0.424 245 F N 5.108 124.798 119.950 -0.435 0.000 2.410 245 F HA 0.713 5.240 4.527 -0.000 0.000 0.349 245 F C -0.312 175.216 175.800 -0.453 0.000 1.117 245 F CA -0.897 56.826 58.000 -0.462 0.000 1.104 245 F CB 0.937 39.725 39.000 -0.352 0.000 1.122 245 F HN 0.324 nan 8.300 nan 0.000 0.483 246 F N 2.937 122.887 119.950 0.001 0.000 2.458 246 F HA 0.342 4.869 4.527 -0.000 0.000 0.330 246 F C 0.271 176.124 175.800 0.089 0.000 1.082 246 F CA -0.751 57.266 58.000 0.028 0.000 0.995 246 F CB 1.034 40.011 39.000 -0.037 0.000 1.170 246 F HN 0.313 nan 8.300 nan 0.000 0.478 247 D N -0.049 120.543 120.400 0.320 0.000 2.440 247 D HA 0.620 5.260 4.640 -0.000 0.000 0.258 247 D C -0.951 175.570 176.300 0.369 0.000 1.092 247 D CA -0.141 54.019 54.000 0.267 0.000 1.016 247 D CB 1.855 42.759 40.800 0.173 0.000 1.141 247 D HN 0.515 nan 8.370 nan 0.000 0.552 248 S N -0.723 115.168 115.700 0.318 0.000 2.579 248 S HA 0.550 5.020 4.470 -0.000 0.000 0.272 248 S C -2.456 172.254 174.600 0.184 0.000 1.141 248 S CA -0.932 57.448 58.200 0.299 0.000 0.843 248 S CB 2.258 65.688 63.200 0.383 0.000 1.122 248 S HN 0.291 nan 8.310 nan 0.000 0.468 249 P HA 0.137 nan 4.420 nan 0.000 0.242 249 P C -0.176 176.986 177.300 -0.230 0.000 1.197 249 P CA 0.540 63.577 63.100 -0.105 0.000 0.765 249 P CB -0.253 31.311 31.700 -0.226 0.000 0.936 250 Y N 0.837 121.164 120.300 0.044 0.000 2.707 250 Y HA 0.174 4.724 4.550 -0.000 0.000 0.409 250 Y C 2.300 178.238 175.900 0.064 0.000 1.343 250 Y CA -0.090 58.033 58.100 0.038 0.000 1.663 250 Y CB -0.435 38.032 38.460 0.012 0.000 1.678 250 Y HN -0.224 nan 8.280 nan 0.000 0.687 251 S N -0.953 114.903 115.700 0.261 0.000 2.634 251 S HA 0.299 4.769 4.470 -0.000 0.000 0.221 251 S C -0.158 174.545 174.600 0.173 0.000 0.952 251 S CA -0.280 58.024 58.200 0.172 0.000 0.930 251 S CB -0.546 62.736 63.200 0.137 0.000 0.780 251 S HN 0.411 nan 8.310 nan 0.000 0.498 252 K N 1.229 121.764 120.400 0.224 0.000 2.385 252 K HA 0.592 4.912 4.320 -0.000 0.000 0.248 252 K C -0.683 176.076 176.600 0.266 0.000 0.955 252 K CA -0.578 55.844 56.287 0.225 0.000 0.816 252 K CB 2.231 34.882 32.500 0.252 0.000 1.250 252 K HN 0.324 nan 8.250 nan 0.000 0.434 253 S N -0.125 115.649 115.700 0.124 0.000 2.751 253 S HA 0.908 5.378 4.470 -0.000 0.000 0.310 253 S C -1.051 173.308 174.600 -0.403 0.000 1.128 253 S CA -0.922 57.287 58.200 0.015 0.000 0.931 253 S CB 2.015 65.313 63.200 0.164 0.000 1.177 253 S HN 0.683 nan 8.310 nan 0.000 0.530 254 A N 0.140 122.571 122.820 -0.650 0.000 2.540 254 A HA 0.672 4.992 4.320 -0.000 0.000 0.297 254 A C -1.727 175.161 177.584 -1.160 0.000 1.056 254 A CA -0.600 50.817 52.037 -1.033 0.000 0.700 254 A CB 1.360 19.434 19.000 -1.543 0.000 1.280 254 A HN 1.090 nan 8.150 nan 0.000 0.398 255 L N 2.097 122.349 121.223 -1.619 0.000 2.280 255 L HA 0.747 5.087 4.340 -0.000 0.000 0.287 255 L C -0.783 175.488 176.870 -0.998 0.000 1.023 255 L CA -0.154 53.702 54.840 -1.640 0.000 0.819 255 L CB 0.777 41.394 42.059 -2.403 0.000 1.212 255 L HN 0.738 nan 8.230 nan 0.000 0.420 256 c N 2.507 120.729 118.600 -0.631 0.000 2.454 256 c HA 0.892 5.462 4.570 -0.000 0.000 0.336 256 c C 0.303 173.965 174.090 -0.713 0.000 1.189 256 c CA -0.337 55.630 56.329 -0.604 0.000 1.877 256 c CB 1.813 44.043 42.510 -0.466 0.000 2.348 256 c HN 0.910 nan 8.230 nan 0.000 0.508 257 T N 0.053 114.082 114.554 -0.874 0.000 2.912 257 T HA 0.783 5.132 4.350 -0.000 0.000 0.288 257 T C -1.314 172.818 174.700 -0.945 0.000 1.030 257 T CA -0.407 61.169 62.100 -0.873 0.000 1.020 257 T CB 1.144 69.491 68.868 -0.868 0.000 1.056 257 T HN 0.599 nan 8.240 nan 0.000 0.480 258 Y N -0.268 119.853 120.300 -0.298 0.000 2.553 258 Y HA 0.619 5.169 4.550 -0.000 0.000 0.347 258 Y C 0.415 176.211 175.900 -0.173 0.000 1.019 258 Y CA -1.199 56.782 58.100 -0.197 0.000 1.032 258 Y CB 2.357 40.728 38.460 -0.148 0.000 1.284 258 Y HN 0.770 nan 8.280 nan 0.000 0.466 259 S N 2.716 118.432 115.700 0.027 0.000 2.465 259 S HA 0.191 4.661 4.470 -0.000 0.000 0.279 259 S C 0.966 175.566 174.600 -0.001 0.000 1.201 259 S CA -0.662 57.533 58.200 -0.009 0.000 1.053 259 S CB 0.307 63.497 63.200 -0.016 0.000 0.953 259 S HN 0.721 nan 8.310 nan 0.000 0.488 260 M N 4.279 123.867 119.600 -0.020 0.000 2.213 260 M HA -0.065 4.415 4.480 -0.000 0.000 0.263 260 M C 1.554 177.847 176.300 -0.011 0.000 1.062 260 M CA 1.209 56.483 55.300 -0.042 0.000 1.105 260 M CB -1.624 30.935 32.600 -0.069 0.000 1.385 260 M HN 0.627 nan 8.290 nan 0.000 0.417 261 N N 0.289 118.992 118.700 0.004 0.000 2.069 261 N HA -0.122 4.618 4.740 -0.000 0.000 0.191 261 N C 1.700 177.218 175.510 0.014 0.000 1.031 261 N CA 1.923 54.984 53.050 0.019 0.000 0.852 261 N CB -0.824 37.673 38.487 0.016 0.000 1.018 261 N HN 0.324 nan 8.380 nan 0.000 0.423 262 T N 1.781 116.334 114.554 -0.002 0.000 2.684 262 T HA -0.041 4.308 4.350 -0.000 0.000 0.267 262 T C 2.106 176.785 174.700 -0.035 0.000 1.036 262 T CA 0.856 62.946 62.100 -0.016 0.000 1.148 262 T CB -0.258 68.599 68.868 -0.018 0.000 0.863 262 T HN 0.183 nan 8.240 nan 0.000 0.436 263 I N 0.483 121.032 120.570 -0.036 0.000 2.179 263 I HA -0.181 3.989 4.170 -0.000 0.000 0.242 263 I C 2.522 178.665 176.117 0.044 0.000 1.088 263 I CA 1.387 62.646 61.300 -0.068 0.000 1.357 263 I CB -0.244 37.725 38.000 -0.051 0.000 1.051 263 I HN 0.192 nan 8.210 nan 0.000 0.409 264 K N 0.372 120.847 120.400 0.124 0.000 2.097 264 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 264 K C 2.153 178.845 176.600 0.152 0.000 1.049 264 K CA 1.337 57.756 56.287 0.221 0.000 0.933 264 K CB -0.161 32.436 32.500 0.162 0.000 0.717 264 K HN 0.368 nan 8.250 nan 0.000 0.442 265 Q N 0.068 119.908 119.800 0.068 0.000 2.096 265 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 265 Q C 2.309 178.317 176.000 0.012 0.000 0.982 265 Q CA 1.675 57.501 55.803 0.038 0.000 0.850 265 Q CB -0.157 28.588 28.738 0.012 0.000 0.901 265 Q HN 0.220 nan 8.270 nan 0.000 0.422 266 S N -0.186 115.480 115.700 -0.056 0.000 2.356 266 S HA -0.137 4.333 4.470 -0.000 0.000 0.223 266 S C 1.600 176.127 174.600 -0.122 0.000 1.032 266 S CA 0.971 59.084 58.200 -0.144 0.000 1.005 266 S CB -0.186 62.843 63.200 -0.283 0.000 0.867 266 S HN 0.308 nan 8.310 nan 0.000 0.449 267 F N 1.488 121.437 119.950 -0.001 0.000 2.216 267 F HA 0.056 4.583 4.527 -0.000 0.000 0.300 267 F C 2.948 178.746 175.800 -0.003 0.000 1.085 267 F CA 1.084 59.080 58.000 -0.007 0.000 1.326 267 F CB -0.853 38.145 39.000 -0.003 0.000 1.027 267 F HN 0.253 nan 8.300 nan 0.000 0.497 268 S N -1.071 114.732 115.700 0.172 0.000 2.414 268 S HA -0.112 4.358 4.470 -0.000 0.000 0.227 268 S C 1.989 176.629 174.600 0.066 0.000 1.022 268 S CA 1.739 60.003 58.200 0.106 0.000 0.958 268 S CB -0.336 62.917 63.200 0.089 0.000 0.797 268 S HN 0.499 nan 8.310 nan 0.000 0.493 269 T N -2.449 112.132 114.554 0.045 0.000 2.986 269 T HA 0.366 4.716 4.350 -0.000 0.000 0.264 269 T C 0.545 175.253 174.700 0.013 0.000 0.964 269 T CA -0.219 61.897 62.100 0.026 0.000 0.895 269 T CB 0.093 68.970 68.868 0.015 0.000 1.163 269 T HN 0.101 nan 8.240 nan 0.000 0.517 270 S N 2.437 118.138 115.700 0.002 0.000 2.585 270 S HA 0.420 4.889 4.470 -0.000 0.000 0.273 270 S C 0.274 174.885 174.600 0.018 0.000 1.339 270 S CA -0.636 57.559 58.200 -0.008 0.000 1.028 270 S CB 0.584 63.757 63.200 -0.045 0.000 0.906 270 S HN 0.281 nan 8.310 nan 0.000 0.528 271 K N 1.279 121.691 120.400 0.019 0.000 2.102 271 K HA 0.386 4.706 4.320 -0.000 0.000 0.244 271 K C -0.228 176.401 176.600 0.048 0.000 1.021 271 K CA -0.343 55.967 56.287 0.038 0.000 0.913 271 K CB 0.274 32.793 32.500 0.031 0.000 1.062 271 K HN 0.497 nan 8.250 nan 0.000 0.485 272 L N 1.730 122.995 121.223 0.069 0.000 2.275 272 L HA 0.232 4.572 4.340 -0.000 0.000 0.288 272 L C 0.695 177.627 176.870 0.103 0.000 1.046 272 L CA -0.500 54.393 54.840 0.088 0.000 0.805 272 L CB 0.728 42.830 42.059 0.071 0.000 1.193 272 L HN 0.451 nan 8.230 nan 0.000 0.426 273 E N 2.185 122.457 120.200 0.120 0.000 2.652 273 E HA 0.015 4.365 4.350 -0.000 0.000 0.255 273 E C 1.022 177.737 176.600 0.191 0.000 0.952 273 E CA 1.110 57.586 56.400 0.127 0.000 0.947 273 E CB 0.372 30.150 29.700 0.129 0.000 0.912 273 E HN 0.903 nan 8.360 nan 0.000 0.489 274 G N 3.404 112.283 108.800 0.132 0.000 2.176 274 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.253 274 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.253 274 G C -0.398 174.507 174.900 0.009 0.000 0.979 274 G CA 0.323 45.522 45.100 0.164 0.000 0.641 274 G HN 0.595 nan 8.290 nan 0.000 0.530 275 Y N 1.504 121.618 120.300 -0.310 0.000 2.328 275 Y HA 0.499 5.049 4.550 -0.000 0.000 0.333 275 Y C 1.427 177.183 175.900 -0.240 0.000 0.958 275 Y CA 0.264 58.050 58.100 -0.522 0.000 1.167 275 Y CB 1.770 39.729 38.460 -0.835 0.000 1.151 275 Y HN 0.233 nan 8.280 nan 0.000 0.470 276 T N 0.263 114.495 114.554 -0.536 0.000 2.971 276 T HA 0.294 4.644 4.350 -0.000 0.000 0.252 276 T C 0.323 174.801 174.700 -0.369 0.000 1.022 276 T CA -0.240 61.666 62.100 -0.324 0.000 0.980 276 T CB 0.062 68.807 68.868 -0.205 0.000 1.044 276 T HN 0.390 nan 8.240 nan 0.000 0.501 277 K N 2.033 122.028 120.400 -0.675 0.000 2.319 277 K HA 0.185 4.505 4.320 -0.000 0.000 0.265 277 K C 0.287 176.787 176.600 -0.166 0.000 1.000 277 K CA -0.337 55.696 56.287 -0.423 0.000 0.943 277 K CB 0.471 32.692 32.500 -0.465 0.000 0.950 277 K HN 0.291 nan 8.250 nan 0.000 0.485 278 Q N 2.143 121.921 119.800 -0.037 0.000 2.283 278 Q HA -0.052 4.288 4.340 -0.000 0.000 0.301 278 Q C -0.570 175.522 176.000 0.153 0.000 1.063 278 Q CA 0.006 55.836 55.803 0.046 0.000 0.952 278 Q CB 0.390 29.146 28.738 0.030 0.000 1.166 278 Q HN 0.371 nan 8.270 nan 0.000 0.381 279 L N 6.340 127.655 121.223 0.154 0.000 2.483 279 L HA 0.114 4.454 4.340 -0.000 0.000 0.276 279 L C -1.756 175.172 176.870 0.098 0.000 1.213 279 L CA -1.469 53.461 54.840 0.151 0.000 0.843 279 L CB -0.085 42.022 42.059 0.080 0.000 1.107 279 L HN 0.638 nan 8.230 nan 0.000 0.487 280 P HA 0.062 nan 4.420 nan 0.000 0.272 280 P C -0.968 176.356 177.300 0.041 0.000 1.254 280 P CA -0.296 62.838 63.100 0.055 0.000 0.795 280 P CB 0.657 32.379 31.700 0.037 0.000 1.022 281 S N -0.310 115.413 115.700 0.038 0.000 2.571 281 S HA 0.592 5.062 4.470 -0.000 0.000 0.284 281 S C -2.659 171.957 174.600 0.027 0.000 1.128 281 S CA -1.307 56.911 58.200 0.030 0.000 0.970 281 S CB 0.013 63.230 63.200 0.030 0.000 1.039 281 S HN 0.168 nan 8.310 nan 0.000 0.485 282 P HA 0.382 nan 4.420 nan 0.000 0.270 282 P C -0.834 176.472 177.300 0.011 0.000 1.223 282 P CA -0.414 62.693 63.100 0.011 0.000 0.785 282 P CB 0.332 32.032 31.700 -0.001 0.000 0.923 283 A N 2.868 125.694 122.820 0.009 0.000 2.386 283 A HA 0.432 4.752 4.320 -0.000 0.000 0.248 283 A C -2.163 175.421 177.584 0.000 0.000 1.082 283 A CA -1.157 50.886 52.037 0.010 0.000 0.789 283 A CB -1.071 17.939 19.000 0.018 0.000 1.025 283 A HN 0.410 nan 8.150 nan 0.000 0.490 284 P HA 0.316 nan 4.420 nan 0.000 0.268 284 P C 0.945 178.239 177.300 -0.009 0.000 1.204 284 P CA 1.663 64.760 63.100 -0.006 0.000 0.768 284 P CB 0.776 32.465 31.700 -0.019 0.000 0.842 285 G N 2.306 111.088 108.800 -0.029 0.000 2.217 285 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 285 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 285 G C 0.258 175.095 174.900 -0.104 0.000 0.990 285 G CA 0.181 45.234 45.100 -0.079 0.000 0.627 285 G HN 0.680 nan 8.290 nan 0.000 0.522 286 I N -0.560 119.963 120.570 -0.079 0.000 2.713 286 I HA 0.665 4.835 4.170 -0.000 0.000 0.300 286 I C 0.788 176.790 176.117 -0.192 0.000 1.009 286 I CA -1.172 60.062 61.300 -0.111 0.000 1.305 286 I CB 1.069 39.027 38.000 -0.071 0.000 1.430 286 I HN 0.083 nan 8.210 nan 0.000 0.546 287 c N 5.495 123.893 118.600 -0.336 0.000 2.463 287 c HA 0.583 5.153 4.570 -0.000 0.000 0.380 287 c C 0.382 174.088 174.090 -0.640 0.000 1.264 287 c CA -0.506 55.482 56.329 -0.569 0.000 2.161 287 c CB 0.034 41.981 42.510 -0.939 0.000 2.515 287 c HN 0.580 nan 8.230 nan 0.000 0.565 288 L N 3.332 124.298 121.223 -0.428 0.000 2.334 288 L HA 0.464 4.804 4.340 -0.000 0.000 0.273 288 L C -2.220 174.575 176.870 -0.125 0.000 1.013 288 L CA -1.717 52.982 54.840 -0.235 0.000 0.816 288 L CB 0.949 42.933 42.059 -0.124 0.000 1.278 288 L HN 0.365 nan 8.230 nan 0.000 0.431 289 P HA 0.030 nan 4.420 nan 0.000 0.267 289 P C -0.504 176.829 177.300 0.054 0.000 1.200 289 P CA -0.257 62.928 63.100 0.142 0.000 0.772 289 P CB 0.479 32.247 31.700 0.113 0.000 0.855 290 A N 2.485 125.343 122.820 0.063 0.000 2.565 290 A HA 0.380 4.700 4.320 -0.000 0.000 0.237 290 A C 1.588 179.163 177.584 -0.015 0.000 1.053 290 A CA 0.865 52.905 52.037 0.005 0.000 0.755 290 A CB -1.321 17.683 19.000 0.005 0.000 0.980 290 A HN 0.914 nan 8.150 nan 0.000 0.506 291 G N 1.136 109.909 108.800 -0.045 0.000 2.217 291 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.246 291 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.246 291 G C 0.362 175.236 174.900 -0.043 0.000 0.990 291 G CA 0.696 45.770 45.100 -0.044 0.000 0.627 291 G HN 1.023 nan 8.290 nan 0.000 0.522 292 K N 1.067 121.442 120.400 -0.042 0.000 2.234 292 K HA 0.597 4.917 4.320 -0.000 0.000 0.277 292 K C 0.623 177.181 176.600 -0.070 0.000 1.038 292 K CA -0.328 55.933 56.287 -0.044 0.000 0.888 292 K CB 1.379 33.863 32.500 -0.027 0.000 1.091 292 K HN 0.544 nan 8.250 nan 0.000 0.467 293 V N 1.704 121.571 119.914 -0.077 0.000 2.716 293 V HA 0.389 4.509 4.120 -0.000 0.000 0.304 293 V C 0.256 176.290 176.094 -0.100 0.000 1.053 293 V CA -1.121 61.114 62.300 -0.109 0.000 0.984 293 V CB 1.426 33.168 31.823 -0.135 0.000 1.021 293 V HN 0.549 nan 8.190 nan 0.000 0.467 294 V N 4.356 124.201 119.914 -0.115 0.000 2.901 294 V HA 0.258 4.378 4.120 -0.000 0.000 0.307 294 V C 1.012 177.050 176.094 -0.094 0.000 1.084 294 V CA 0.925 63.181 62.300 -0.073 0.000 1.184 294 V CB 1.404 33.210 31.823 -0.028 0.000 0.941 294 V HN 1.480 nan 8.190 nan 0.000 0.493 295 S N 3.863 119.546 115.700 -0.027 0.000 2.603 295 S HA 0.232 4.702 4.470 -0.000 0.000 0.268 295 S C 0.843 175.452 174.600 0.015 0.000 1.317 295 S CA 0.155 58.352 58.200 -0.004 0.000 1.012 295 S CB 0.596 63.824 63.200 0.048 0.000 0.926 295 S HN 0.837 nan 8.310 nan 0.000 0.539 296 H N 0.989 120.093 119.070 0.056 0.000 2.387 296 H HA -0.066 4.490 4.556 -0.000 0.000 0.299 296 H C 2.486 177.891 175.328 0.128 0.000 1.099 296 H CA 2.534 58.638 56.048 0.095 0.000 1.315 296 H CB -0.401 29.398 29.762 0.063 0.000 1.380 296 H HN 0.905 nan 8.280 nan 0.000 0.513 297 T N -3.317 111.361 114.554 0.206 0.000 2.812 297 T HA -0.124 4.226 4.350 -0.000 0.000 0.264 297 T C 2.100 176.860 174.700 0.100 0.000 1.042 297 T CA 1.505 63.691 62.100 0.143 0.000 1.140 297 T CB -0.650 68.285 68.868 0.112 0.000 0.870 297 T HN 0.221 nan 8.240 nan 0.000 0.445 298 T N 1.484 116.092 114.554 0.090 0.000 2.708 298 T HA 0.014 4.364 4.350 -0.000 0.000 0.266 298 T C 1.362 176.109 174.700 0.079 0.000 1.037 298 T CA 1.345 63.479 62.100 0.056 0.000 1.146 298 T CB -0.644 68.255 68.868 0.053 0.000 0.865 298 T HN 0.385 nan 8.240 nan 0.000 0.435 299 F N 1.948 121.887 119.950 -0.019 0.000 2.134 299 F HA -0.070 4.457 4.527 -0.000 0.000 0.299 299 F C 2.266 178.068 175.800 0.003 0.000 1.097 299 F CA 1.330 59.318 58.000 -0.020 0.000 1.264 299 F CB -0.285 38.682 39.000 -0.054 0.000 1.001 299 F HN 0.193 nan 8.300 nan 0.000 0.479 300 E N -0.386 119.845 120.200 0.051 0.000 2.077 300 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 300 E C 2.331 178.883 176.600 -0.080 0.000 0.989 300 E CA 1.601 57.984 56.400 -0.027 0.000 0.800 300 E CB -0.389 29.372 29.700 0.101 0.000 0.746 300 E HN 0.282 nan 8.360 nan 0.000 0.452 301 V N 1.552 121.433 119.914 -0.055 0.000 2.261 301 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 301 V C 2.298 178.352 176.094 -0.066 0.000 1.047 301 V CA 1.604 63.850 62.300 -0.090 0.000 1.015 301 V CB -0.330 31.297 31.823 -0.327 0.000 0.642 301 V HN 0.304 nan 8.190 nan 0.000 0.446 302 I N -0.386 120.109 120.570 -0.125 0.000 2.315 302 I HA -0.183 3.986 4.170 -0.000 0.000 0.248 302 I C 2.682 178.699 176.117 -0.165 0.000 1.117 302 I CA 1.340 62.579 61.300 -0.102 0.000 1.404 302 I CB -0.120 37.839 38.000 -0.068 0.000 1.071 302 I HN 0.349 nan 8.210 nan 0.000 0.419 303 E N 0.651 120.637 120.200 -0.356 0.000 2.085 303 E HA -0.312 4.038 4.350 -0.000 0.000 0.194 303 E C 2.035 178.480 176.600 -0.258 0.000 0.994 303 E CA 1.392 57.563 56.400 -0.383 0.000 0.801 303 E CB -0.198 29.165 29.700 -0.562 0.000 0.743 303 E HN 0.498 nan 8.360 nan 0.000 0.453 304 K N -0.650 119.589 120.400 -0.268 0.000 2.186 304 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 304 K C 0.038 176.272 176.600 -0.610 0.000 1.052 304 K CA 0.507 56.528 56.287 -0.444 0.000 0.965 304 K CB 0.307 32.490 32.500 -0.528 0.000 0.746 304 K HN 0.013 nan 8.250 nan 0.000 0.457 305 Y N 1.559 121.811 120.300 -0.081 0.000 2.748 305 Y HA 0.177 4.727 4.550 -0.000 0.000 0.359 305 Y C 0.051 175.936 175.900 -0.024 0.000 1.030 305 Y CA -1.110 56.967 58.100 -0.039 0.000 1.169 305 Y CB 0.494 38.922 38.460 -0.054 0.000 1.127 305 Y HN 0.133 nan 8.280 nan 0.000 0.644 306 N N -0.563 118.188 118.700 0.085 0.000 2.336 306 N HA 0.035 4.774 4.740 -0.000 0.000 0.189 306 N C -0.608 174.982 175.510 0.134 0.000 1.113 306 N CA 0.246 53.365 53.050 0.115 0.000 0.858 306 N CB 0.294 38.871 38.487 0.151 0.000 0.970 306 N HN 0.177 nan 8.380 nan 0.000 0.471 307 V N 1.632 121.625 119.914 0.131 0.000 2.435 307 V HA 0.354 4.474 4.120 -0.000 0.000 0.290 307 V C 0.424 176.594 176.094 0.127 0.000 1.030 307 V CA -0.990 61.389 62.300 0.131 0.000 0.881 307 V CB 1.761 33.664 31.823 0.133 0.000 0.983 307 V HN 0.094 nan 8.190 nan 0.000 0.445 308 L N 3.053 124.337 121.223 0.102 0.000 2.426 308 L HA 0.291 4.631 4.340 -0.000 0.000 0.271 308 L C 0.591 177.483 176.870 0.037 0.000 1.169 308 L CA -0.249 54.620 54.840 0.048 0.000 0.836 308 L CB 0.390 42.420 42.059 -0.047 0.000 1.112 308 L HN 0.609 nan 8.230 nan 0.000 0.465 309 D N 2.591 123.009 120.400 0.030 0.000 2.545 309 D HA 0.152 4.792 4.640 -0.000 0.000 0.227 309 D C -0.726 175.564 176.300 -0.017 0.000 1.150 309 D CA 0.361 54.371 54.000 0.018 0.000 1.046 309 D CB -0.094 40.720 40.800 0.023 0.000 1.098 309 D HN 0.508 nan 8.370 nan 0.000 0.502 310 D N 1.198 121.576 120.400 -0.036 0.000 2.725 310 D HA 0.404 5.044 4.640 -0.000 0.000 0.292 310 D C -1.733 174.516 176.300 -0.086 0.000 1.288 310 D CA -0.650 53.308 54.000 -0.070 0.000 0.784 310 D CB 0.954 41.690 40.800 -0.107 0.000 1.308 310 D HN 0.224 nan 8.370 nan 0.000 0.429 311 I N 1.218 121.727 120.570 -0.102 0.000 2.692 311 I HA 0.428 4.598 4.170 -0.000 0.000 0.293 311 I C -1.296 174.748 176.117 -0.123 0.000 1.200 311 I CA -0.832 60.394 61.300 -0.123 0.000 1.036 311 I CB 1.310 39.245 38.000 -0.109 0.000 1.258 311 I HN 0.287 nan 8.210 nan 0.000 0.421 312 I N 6.195 126.675 120.570 -0.151 0.000 2.371 312 I HA 0.299 4.469 4.170 -0.000 0.000 0.290 312 I C -0.011 176.106 176.117 -0.001 0.000 1.028 312 I CA -0.489 60.743 61.300 -0.114 0.000 1.345 312 I CB 0.697 38.572 38.000 -0.208 0.000 1.407 312 I HN 0.491 nan 8.210 nan 0.000 0.501 313 K N 8.105 128.522 120.400 0.027 0.000 2.143 313 K HA 0.446 4.766 4.320 -0.000 0.000 0.272 313 K C -2.254 174.393 176.600 0.079 0.000 1.001 313 K CA -1.473 54.836 56.287 0.036 0.000 0.915 313 K CB 0.459 32.941 32.500 -0.030 0.000 1.047 313 K HN 0.350 nan 8.250 nan 0.000 0.458 314 P HA 0.102 nan 4.420 nan 0.000 0.274 314 P C -0.456 176.673 177.300 -0.285 0.000 1.246 314 P CA -0.450 62.404 63.100 -0.410 0.000 0.795 314 P CB 0.605 31.947 31.700 -0.598 0.000 1.006 315 L N 1.598 122.617 121.223 -0.339 0.000 2.499 315 L HA -0.033 4.307 4.340 -0.000 0.000 0.273 315 L C 1.462 178.208 176.870 -0.207 0.000 1.195 315 L CA 1.102 55.806 54.840 -0.226 0.000 0.882 315 L CB -0.328 41.593 42.059 -0.230 0.000 1.133 315 L HN 0.830 nan 8.230 nan 0.000 0.483 316 S N 1.148 116.765 115.700 -0.139 0.000 2.857 316 S HA -0.307 4.163 4.470 -0.000 0.000 0.268 316 S C 0.731 175.260 174.600 -0.119 0.000 1.297 316 S CA 1.015 59.146 58.200 -0.115 0.000 1.280 316 S CB -1.735 61.397 63.200 -0.114 0.000 1.562 316 S HN 1.003 nan 8.310 nan 0.000 0.661 317 N N 0.646 119.265 118.700 -0.136 0.000 2.732 317 N HA -0.253 4.487 4.740 -0.000 0.000 0.250 317 N C -0.305 175.120 175.510 -0.143 0.000 1.097 317 N CA 2.253 55.227 53.050 -0.126 0.000 0.812 317 N CB -0.752 37.680 38.487 -0.092 0.000 1.148 317 N HN 1.215 nan 8.380 nan 0.000 0.572 318 Q N -3.166 116.528 119.800 -0.176 0.000 2.590 318 Q HA 0.622 4.962 4.340 -0.000 0.000 0.295 318 Q C -3.270 172.571 176.000 -0.264 0.000 0.973 318 Q CA -1.939 53.750 55.803 -0.190 0.000 0.768 318 Q CB 1.560 30.215 28.738 -0.138 0.000 1.479 318 Q HN -0.190 nan 8.270 nan 0.000 0.419 319 P HA -0.005 nan 4.420 nan 0.000 0.266 319 P C 0.545 177.609 177.300 -0.394 0.000 1.195 319 P CA -0.164 62.677 63.100 -0.431 0.000 0.768 319 P CB 0.385 31.797 31.700 -0.480 0.000 0.838 320 I N 2.352 122.632 120.570 -0.483 0.000 2.335 320 I HA -0.118 4.052 4.170 -0.000 0.000 0.251 320 I C 1.130 177.055 176.117 -0.320 0.000 1.129 320 I CA 1.865 62.958 61.300 -0.344 0.000 1.402 320 I CB -1.326 36.475 38.000 -0.331 0.000 1.069 320 I HN 0.419 nan 8.210 nan 0.000 0.424 321 F N -1.213 118.375 119.950 -0.604 0.000 2.770 321 F HA 0.615 5.142 4.527 -0.000 0.000 0.313 321 F C -0.901 174.580 175.800 -0.533 0.000 1.154 321 F CA -1.528 56.129 58.000 -0.571 0.000 0.923 321 F CB 0.808 39.289 39.000 -0.865 0.000 1.301 321 F HN -0.194 nan 8.300 nan 0.000 0.449 322 E N 0.614 120.758 120.200 -0.092 0.000 2.195 322 E HA 0.677 5.027 4.350 -0.000 0.000 0.271 322 E C -0.339 176.320 176.600 0.097 0.000 0.923 322 E CA -1.033 55.286 56.400 -0.135 0.000 0.790 322 E CB 2.286 31.943 29.700 -0.072 0.000 1.155 322 E HN 0.979 nan 8.360 nan 0.000 0.402 323 G N 1.797 110.626 108.800 0.049 0.000 3.222 323 G HA2 0.555 4.515 3.960 -0.000 0.000 0.263 323 G HA3 0.555 4.515 3.960 -0.000 0.000 0.263 323 G C -2.777 172.179 174.900 0.093 0.000 1.312 323 G CA -1.315 43.861 45.100 0.128 0.000 0.934 323 G HN 0.274 nan 8.290 nan 0.000 0.577 324 P HA 0.253 nan 4.420 nan 0.000 0.277 324 P C 0.318 177.675 177.300 0.094 0.000 1.240 324 P CA -0.403 62.748 63.100 0.085 0.000 0.798 324 P CB 1.215 32.960 31.700 0.074 0.000 0.979 325 S N 0.545 116.317 115.700 0.119 0.000 2.580 325 S HA 0.376 4.846 4.470 -0.000 0.000 0.266 325 S C 1.223 175.881 174.600 0.096 0.000 1.354 325 S CA 0.392 58.666 58.200 0.123 0.000 1.008 325 S CB -0.727 62.556 63.200 0.138 0.000 0.898 325 S HN 1.005 nan 8.310 nan 0.000 0.555 326 G N -0.548 108.302 108.800 0.083 0.000 2.143 326 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.249 326 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.249 326 G C 0.029 174.962 174.900 0.054 0.000 0.981 326 G CA -0.120 45.023 45.100 0.071 0.000 0.665 326 G HN 1.123 nan 8.290 nan 0.000 0.528 327 V N 0.418 120.332 119.914 -0.000 0.000 2.673 327 V HA 0.160 4.280 4.120 -0.000 0.000 0.303 327 V C 1.568 177.622 176.094 -0.067 0.000 1.046 327 V CA 1.427 63.682 62.300 -0.075 0.000 1.126 327 V CB 1.328 32.889 31.823 -0.435 0.000 0.934 327 V HN 0.462 nan 8.190 nan 0.000 0.487 328 K N 3.535 123.943 120.400 0.013 0.000 2.348 328 K HA 0.174 4.494 4.320 -0.000 0.000 0.194 328 K C 0.046 176.704 176.600 0.098 0.000 1.052 328 K CA 0.305 56.617 56.287 0.042 0.000 1.004 328 K CB 0.808 33.335 32.500 0.046 0.000 0.873 328 K HN 0.687 nan 8.250 nan 0.000 0.523 329 W N 0.544 121.737 121.300 -0.178 0.000 3.173 329 W HA 0.233 4.893 4.660 -0.000 0.000 0.313 329 W C -2.154 174.353 176.519 -0.019 0.000 1.228 329 W CA -1.062 56.111 57.345 -0.285 0.000 1.185 329 W CB 1.335 30.583 29.460 -0.354 0.000 1.390 329 W HN -0.120 nan 8.180 nan 0.000 0.568 330 F N 2.060 121.958 119.950 -0.085 0.000 2.686 330 F HA 0.757 5.284 4.527 -0.000 0.000 0.311 330 F C -1.526 174.436 175.800 0.270 0.000 1.128 330 F CA -0.747 57.413 58.000 0.267 0.000 0.946 330 F CB 1.886 41.114 39.000 0.380 0.000 1.336 330 F HN 0.110 nan 8.300 nan 0.000 0.457 331 D N 0.653 121.261 120.400 0.347 0.000 2.626 331 D HA 0.664 5.304 4.640 -0.000 0.000 0.278 331 D C -1.561 174.939 176.300 0.334 0.000 1.211 331 D CA -0.327 53.764 54.000 0.151 0.000 0.903 331 D CB 2.894 43.795 40.800 0.169 0.000 1.408 331 D HN 0.693 nan 8.370 nan 0.000 0.454 332 I N 0.766 121.448 120.570 0.186 0.000 2.647 332 I HA 0.378 4.548 4.170 -0.000 0.000 0.295 332 I C -0.474 175.765 176.117 0.202 0.000 1.078 332 I CA -0.774 60.612 61.300 0.144 0.000 1.048 332 I CB 2.410 40.339 38.000 -0.118 0.000 1.239 332 I HN 0.076 nan 8.210 nan 0.000 0.421 333 K N 5.541 126.093 120.400 0.252 0.000 2.545 333 K HA 0.291 4.611 4.320 -0.000 0.000 0.252 333 K C -0.758 175.995 176.600 0.255 0.000 0.948 333 K CA -0.529 55.915 56.287 0.261 0.000 0.827 333 K CB 1.814 34.511 32.500 0.329 0.000 1.128 333 K HN 0.683 nan 8.250 nan 0.000 0.429 334 E N 4.036 124.392 120.200 0.260 0.000 2.414 334 E HA 0.006 4.356 4.350 -0.000 0.000 0.263 334 E C -0.795 175.790 176.600 -0.025 0.000 1.000 334 E CA 0.053 56.503 56.400 0.084 0.000 0.914 334 E CB 0.679 30.418 29.700 0.066 0.000 0.948 334 E HN 0.367 nan 8.360 nan 0.000 0.444 335 K N 3.681 123.993 120.400 -0.147 0.000 2.350 335 K HA -0.024 4.296 4.320 -0.000 0.000 0.279 335 K C 1.167 177.661 176.600 -0.178 0.000 1.027 335 K CA 0.064 56.275 56.287 -0.128 0.000 0.969 335 K CB 0.686 33.096 32.500 -0.151 0.000 0.954 335 K HN 0.583 nan 8.250 nan 0.000 0.474 336 E N 2.258 122.387 120.200 -0.119 0.000 2.068 336 E HA -0.312 4.038 4.350 -0.000 0.000 0.207 336 E C 0.817 177.256 176.600 -0.270 0.000 1.032 336 E CA 1.449 57.776 56.400 -0.122 0.000 0.839 336 E CB -0.102 29.562 29.700 -0.060 0.000 0.758 336 E HN 0.506 nan 8.360 nan 0.000 0.457 337 N N 0.359 118.893 118.700 -0.277 0.000 2.414 337 N HA 0.026 4.766 4.740 -0.000 0.000 0.177 337 N C -0.155 175.098 175.510 -0.428 0.000 1.062 337 N CA 0.249 53.103 53.050 -0.326 0.000 0.890 337 N CB 0.537 38.936 38.487 -0.147 0.000 1.070 337 N HN 0.172 nan 8.380 nan 0.000 0.454 338 E N 1.831 121.827 120.200 -0.341 0.000 1.893 338 E HA 0.089 4.439 4.350 -0.000 0.000 0.269 338 E C -0.528 175.878 176.600 -0.323 0.000 1.129 338 E CA -0.145 56.098 56.400 -0.261 0.000 0.904 338 E CB 0.153 29.752 29.700 -0.168 0.000 1.077 338 E HN 0.174 nan 8.360 nan 0.000 0.407 339 H N 2.105 121.113 119.070 -0.104 0.000 2.707 339 H HA 0.113 4.668 4.556 -0.000 0.000 0.359 339 H C 0.976 176.208 175.328 -0.160 0.000 1.113 339 H CA 0.018 55.987 56.048 -0.132 0.000 1.422 339 H CB 1.006 30.726 29.762 -0.069 0.000 1.443 339 H HN 0.477 nan 8.280 nan 0.000 0.591 340 R N 0.004 120.430 120.500 -0.124 0.000 3.989 340 R HA -0.153 4.187 4.340 -0.000 0.000 0.377 340 R C -0.768 175.360 176.300 -0.285 0.000 1.158 340 R CA 0.991 57.007 56.100 -0.140 0.000 1.035 340 R CB -0.791 29.538 30.300 0.047 0.000 1.557 340 R HN 0.617 nan 8.270 nan 0.000 0.551 341 E N -0.458 119.453 120.200 -0.482 0.000 2.235 341 E HA 0.510 4.860 4.350 -0.000 0.000 0.265 341 E C -0.712 175.482 176.600 -0.676 0.000 0.940 341 E CA -0.453 55.726 56.400 -0.367 0.000 0.819 341 E CB 1.005 30.602 29.700 -0.172 0.000 1.206 341 E HN 0.199 nan 8.360 nan 0.000 0.409 342 Y N -0.735 119.585 120.300 0.033 0.000 2.597 342 Y HA 0.437 4.987 4.550 -0.000 0.000 0.340 342 Y C 0.189 176.077 175.900 -0.020 0.000 1.097 342 Y CA -0.954 57.162 58.100 0.027 0.000 1.037 342 Y CB 1.676 40.173 38.460 0.062 0.000 1.305 342 Y HN 0.081 nan 8.280 nan 0.000 0.463 343 R N 1.867 122.426 120.500 0.098 0.000 2.393 343 R HA 0.647 4.987 4.340 -0.000 0.000 0.310 343 R C -1.388 174.818 176.300 -0.157 0.000 0.968 343 R CA -0.658 55.378 56.100 -0.107 0.000 0.867 343 R CB 1.379 31.519 30.300 -0.267 0.000 1.124 343 R HN 0.597 nan 8.270 nan 0.000 0.450 344 I N 4.207 124.749 120.570 -0.047 0.000 2.354 344 I HA 0.248 4.418 4.170 -0.000 0.000 0.286 344 I C -0.820 175.411 176.117 0.191 0.000 1.007 344 I CA -0.774 60.631 61.300 0.174 0.000 1.167 344 I CB 0.835 39.110 38.000 0.458 0.000 1.320 344 I HN 0.399 nan 8.210 nan 0.000 0.458 345 Y N 6.992 127.574 120.300 0.471 0.000 2.308 345 Y HA 0.562 5.112 4.550 -0.000 0.000 0.329 345 Y C -0.035 176.241 175.900 0.626 0.000 1.111 345 Y CA -0.719 57.639 58.100 0.430 0.000 1.179 345 Y CB 0.844 39.470 38.460 0.277 0.000 1.201 345 Y HN 0.421 nan 8.280 nan 0.000 0.483 346 F N 2.073 122.371 119.950 0.579 0.000 2.626 346 F HA 0.877 5.404 4.527 -0.000 0.000 0.311 346 F C -1.351 174.724 175.800 0.458 0.000 1.088 346 F CA -2.048 56.229 58.000 0.462 0.000 0.949 346 F CB 1.216 40.425 39.000 0.349 0.000 1.322 346 F HN 0.336 nan 8.300 nan 0.000 0.461 347 I N -0.504 120.336 120.570 0.451 0.000 2.828 347 I HA 0.717 4.886 4.170 -0.000 0.000 0.302 347 I C -1.218 175.087 176.117 0.313 0.000 1.101 347 I CA -1.051 60.462 61.300 0.355 0.000 1.031 347 I CB 2.616 40.787 38.000 0.285 0.000 1.231 347 I HN 0.703 nan 8.210 nan 0.000 0.427 348 K N 1.583 122.172 120.400 0.315 0.000 2.316 348 K HA 0.306 4.626 4.320 -0.000 0.000 0.234 348 K C 0.416 177.108 176.600 0.155 0.000 1.054 348 K CA -0.682 55.740 56.287 0.226 0.000 0.879 348 K CB 1.664 34.331 32.500 0.278 0.000 1.252 348 K HN 0.690 nan 8.250 nan 0.000 0.471 349 E N 0.960 121.232 120.200 0.119 0.000 2.086 349 E HA -0.236 4.114 4.350 -0.000 0.000 0.200 349 E C -0.015 176.630 176.600 0.075 0.000 1.012 349 E CA 2.076 58.531 56.400 0.092 0.000 0.812 349 E CB -0.020 29.727 29.700 0.078 0.000 0.743 349 E HN 0.494 nan 8.360 nan 0.000 0.453 350 N N -0.953 117.786 118.700 0.065 0.000 2.451 350 N HA 0.208 4.948 4.740 -0.000 0.000 0.271 350 N C -1.772 173.733 175.510 -0.008 0.000 1.410 350 N CA 0.164 53.228 53.050 0.024 0.000 0.884 350 N CB 1.458 39.953 38.487 0.013 0.000 1.332 350 N HN 0.049 nan 8.380 nan 0.000 0.498 351 S N -0.643 115.054 115.700 -0.004 0.000 2.537 351 S HA 0.588 5.058 4.470 -0.000 0.000 0.270 351 S C -1.044 173.431 174.600 -0.209 0.000 1.142 351 S CA -0.827 57.283 58.200 -0.149 0.000 0.870 351 S CB 1.595 64.686 63.200 -0.182 0.000 1.112 351 S HN 0.020 nan 8.310 nan 0.000 0.466 352 I N 1.939 122.245 120.570 -0.439 0.000 2.474 352 I HA 0.564 4.734 4.170 -0.000 0.000 0.294 352 I C -1.398 174.345 176.117 -0.622 0.000 1.005 352 I CA -0.768 60.318 61.300 -0.357 0.000 1.113 352 I CB 1.566 39.324 38.000 -0.403 0.000 1.289 352 I HN 0.700 nan 8.210 nan 0.000 0.436 353 Y N 2.760 122.873 120.300 -0.313 0.000 2.545 353 Y HA 0.616 5.166 4.550 -0.000 0.000 0.348 353 Y C -0.015 175.692 175.900 -0.322 0.000 1.002 353 Y CA -0.857 56.925 58.100 -0.530 0.000 1.039 353 Y CB 2.341 39.950 38.460 -1.418 0.000 1.271 353 Y HN 0.512 nan 8.280 nan 0.000 0.467 354 S N 1.633 117.338 115.700 0.009 0.000 2.541 354 S HA 0.718 5.188 4.470 -0.000 0.000 0.280 354 S C -1.651 173.023 174.600 0.124 0.000 1.112 354 S CA -0.695 57.553 58.200 0.080 0.000 0.925 354 S CB 1.571 64.808 63.200 0.060 0.000 1.067 354 S HN 0.583 nan 8.310 nan 0.000 0.479 355 F N 2.747 122.680 119.950 -0.028 0.000 2.493 355 F HA 0.476 5.002 4.527 -0.000 0.000 0.329 355 F C -0.512 175.244 175.800 -0.073 0.000 1.126 355 F CA -0.567 57.355 58.000 -0.130 0.000 0.937 355 F CB 1.370 40.108 39.000 -0.436 0.000 1.146 355 F HN 0.765 nan 8.300 nan 0.000 0.442 356 D N 4.089 124.085 120.400 -0.673 0.000 2.280 356 D HA 0.076 4.716 4.640 -0.000 0.000 0.243 356 D C 1.062 176.892 176.300 -0.784 0.000 1.129 356 D CA 0.135 53.830 54.000 -0.508 0.000 0.848 356 D CB 1.939 42.531 40.800 -0.347 0.000 1.107 356 D HN 0.790 nan 8.370 nan 0.000 0.471 357 T N 1.323 115.715 114.554 -0.269 0.000 2.995 357 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 357 T C 1.629 176.296 174.700 -0.054 0.000 1.091 357 T CA 0.768 62.860 62.100 -0.014 0.000 1.128 357 T CB 0.321 69.376 68.868 0.312 0.000 0.891 357 T HN 0.370 nan 8.240 nan 0.000 0.492 358 K N 1.492 121.826 120.400 -0.109 0.000 2.029 358 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 358 K C 2.734 179.270 176.600 -0.106 0.000 1.042 358 K CA 1.286 57.527 56.287 -0.077 0.000 0.949 358 K CB -0.244 32.211 32.500 -0.076 0.000 0.740 358 K HN 0.430 nan 8.250 nan 0.000 0.442 359 S N 0.295 115.898 115.700 -0.162 0.000 2.428 359 S HA -0.053 4.417 4.470 -0.000 0.000 0.230 359 S C 0.506 174.999 174.600 -0.179 0.000 1.014 359 S CA 1.122 59.234 58.200 -0.148 0.000 0.957 359 S CB -0.216 62.895 63.200 -0.147 0.000 0.784 359 S HN 0.407 nan 8.310 nan 0.000 0.499 360 K N 0.197 120.381 120.400 -0.361 0.000 3.341 360 K HA -0.171 4.149 4.320 -0.000 0.000 0.305 360 K C -0.608 175.829 176.600 -0.271 0.000 1.270 360 K CA 0.930 56.978 56.287 -0.398 0.000 0.897 360 K CB -1.887 30.623 32.500 0.017 0.000 1.264 360 K HN 0.650 nan 8.250 nan 0.000 0.468 361 Q N 0.508 120.117 119.800 -0.317 0.000 2.261 361 Q HA 0.251 4.591 4.340 -0.000 0.000 0.252 361 Q C -0.243 175.677 176.000 -0.134 0.000 0.915 361 Q CA -0.022 55.692 55.803 -0.148 0.000 0.915 361 Q CB 1.516 30.188 28.738 -0.111 0.000 1.204 361 Q HN -0.009 nan 8.270 nan 0.000 0.421 362 T N 3.120 117.692 114.554 0.030 0.000 2.794 362 T HA 0.460 4.810 4.350 -0.000 0.000 0.280 362 T C -0.299 174.446 174.700 0.075 0.000 0.987 362 T CA -0.617 61.544 62.100 0.103 0.000 0.993 362 T CB 0.763 69.747 68.868 0.194 0.000 0.939 362 T HN 0.372 nan 8.240 nan 0.000 0.449 363 R N 1.439 121.973 120.500 0.057 0.000 2.832 363 R HA 0.811 5.151 4.340 -0.000 0.000 0.271 363 R C -0.492 175.803 176.300 -0.009 0.000 0.996 363 R CA -0.835 55.279 56.100 0.023 0.000 0.977 363 R CB 1.779 32.077 30.300 -0.003 0.000 1.168 363 R HN 0.776 nan 8.270 nan 0.000 0.482 364 S N -0.533 115.116 115.700 -0.085 0.000 2.570 364 S HA 0.693 5.163 4.470 -0.000 0.000 0.270 364 S C -1.093 173.351 174.600 -0.259 0.000 1.149 364 S CA -0.878 57.150 58.200 -0.288 0.000 0.837 364 S CB 1.992 65.000 63.200 -0.320 0.000 1.124 364 S HN 0.668 nan 8.310 nan 0.000 0.465 365 S N 0.706 116.190 115.700 -0.361 0.000 2.537 365 S HA 0.620 5.090 4.470 -0.000 0.000 0.270 365 S C -1.781 172.664 174.600 -0.258 0.000 1.142 365 S CA -0.937 57.118 58.200 -0.243 0.000 0.870 365 S CB 1.612 64.699 63.200 -0.188 0.000 1.112 365 S HN 0.719 nan 8.310 nan 0.000 0.466 366 Q N 1.277 120.979 119.800 -0.163 0.000 2.230 366 Q HA 0.694 5.033 4.340 -0.000 0.000 0.253 366 Q C 0.034 175.976 176.000 -0.097 0.000 0.919 366 Q CA -0.765 54.965 55.803 -0.122 0.000 0.908 366 Q CB 1.695 30.389 28.738 -0.074 0.000 1.245 366 Q HN 1.041 nan 8.270 nan 0.000 0.437 367 V N -1.795 118.071 119.914 -0.080 0.000 3.078 367 V HA 0.418 4.538 4.120 -0.000 0.000 0.311 367 V C 0.001 176.057 176.094 -0.063 0.000 1.138 367 V CA -0.844 61.421 62.300 -0.059 0.000 1.007 367 V CB 2.133 33.938 31.823 -0.029 0.000 1.045 367 V HN 0.496 nan 8.190 nan 0.000 0.432 368 D N 1.443 121.789 120.400 -0.090 0.000 2.224 368 D HA 0.156 4.796 4.640 -0.000 0.000 0.205 368 D C 1.269 177.486 176.300 -0.138 0.000 0.965 368 D CA 1.601 55.536 54.000 -0.109 0.000 0.852 368 D CB -0.081 40.640 40.800 -0.131 0.000 0.947 368 D HN 1.017 nan 8.370 nan 0.000 0.494 369 A N 1.005 123.705 122.820 -0.199 0.000 2.531 369 A HA 0.113 4.433 4.320 -0.000 0.000 0.236 369 A C 0.372 177.907 177.584 -0.081 0.000 1.062 369 A CA 0.083 51.976 52.037 -0.239 0.000 0.760 369 A CB 0.131 18.902 19.000 -0.380 0.000 0.995 369 A HN 0.028 nan 8.150 nan 0.000 0.501 370 R N 1.955 122.425 120.500 -0.050 0.000 2.205 370 R HA 0.342 4.682 4.340 -0.000 0.000 0.342 370 R C -0.961 175.389 176.300 0.083 0.000 1.058 370 R CA -0.117 55.999 56.100 0.026 0.000 0.904 370 R CB 0.452 30.773 30.300 0.035 0.000 1.089 370 R HN 0.650 nan 8.270 nan 0.000 0.471 371 L N 3.610 124.899 121.223 0.110 0.000 2.305 371 L HA 0.216 4.556 4.340 -0.000 0.000 0.281 371 L C 0.787 177.762 176.870 0.174 0.000 1.085 371 L CA -0.127 54.809 54.840 0.161 0.000 0.813 371 L CB 0.635 42.788 42.059 0.157 0.000 1.157 371 L HN 0.625 nan 8.230 nan 0.000 0.436 372 F N 1.441 121.394 119.950 0.004 0.000 2.453 372 F HA 0.140 4.667 4.527 -0.000 0.000 0.284 372 F C 1.003 176.678 175.800 -0.208 0.000 1.065 372 F CA 0.396 58.361 58.000 -0.058 0.000 1.411 372 F CB 0.679 39.628 39.000 -0.084 0.000 1.131 372 F HN 0.567 nan 8.300 nan 0.000 0.582 373 S N -0.503 115.057 115.700 -0.233 0.000 2.615 373 S HA 0.579 5.048 4.470 -0.000 0.000 0.269 373 S C -1.620 172.678 174.600 -0.503 0.000 1.161 373 S CA -0.506 57.170 58.200 -0.873 0.000 0.817 373 S CB 1.440 63.502 63.200 -1.897 0.000 1.131 373 S HN 0.309 nan 8.310 nan 0.000 0.467 374 V N 2.066 121.641 119.914 -0.565 0.000 2.531 374 V HA 0.755 4.875 4.120 -0.000 0.000 0.301 374 V C -1.516 174.431 176.094 -0.245 0.000 1.034 374 V CA -0.722 61.368 62.300 -0.349 0.000 0.865 374 V CB 1.355 33.064 31.823 -0.190 0.000 0.995 374 V HN 0.986 nan 8.190 nan 0.000 0.424 375 M N 6.651 126.079 119.600 -0.287 0.000 2.263 375 M HA 0.527 5.007 4.480 -0.000 0.000 0.295 375 M C -1.136 175.077 176.300 -0.145 0.000 1.028 375 M CA -0.767 54.471 55.300 -0.103 0.000 0.921 375 M CB 2.180 34.758 32.600 -0.037 0.000 1.601 375 M HN 0.367 nan 8.290 nan 0.000 0.440 376 V N 2.934 122.815 119.914 -0.055 0.000 2.432 376 V HA 0.338 4.458 4.120 -0.000 0.000 0.275 376 V C 0.744 176.841 176.094 0.005 0.000 1.043 376 V CA -0.036 62.232 62.300 -0.054 0.000 0.925 376 V CB 1.117 32.961 31.823 0.037 0.000 0.985 376 V HN 1.082 nan 8.190 nan 0.000 0.466 377 T N 1.556 116.105 114.554 -0.008 0.000 3.074 377 T HA 0.048 4.398 4.350 -0.000 0.000 0.182 377 T C 1.530 176.248 174.700 0.031 0.000 0.747 377 T CA 0.670 62.788 62.100 0.029 0.000 1.884 377 T CB -0.270 68.618 68.868 0.035 0.000 2.388 377 T HN 0.613 nan 8.240 nan 0.000 0.421 378 S N 0.160 115.873 115.700 0.021 0.000 2.548 378 S HA 0.395 4.865 4.470 -0.000 0.000 0.215 378 S C 0.453 175.060 174.600 0.012 0.000 0.976 378 S CA -0.395 57.820 58.200 0.025 0.000 0.908 378 S CB -0.264 62.949 63.200 0.021 0.000 0.781 378 S HN 0.519 nan 8.310 nan 0.000 0.519 379 K N 0.690 121.078 120.400 -0.020 0.000 2.522 379 K HA 0.496 4.816 4.320 -0.000 0.000 0.275 379 K C -3.394 173.100 176.600 -0.178 0.000 1.006 379 K CA -2.413 53.833 56.287 -0.068 0.000 0.890 379 K CB 1.857 34.322 32.500 -0.059 0.000 1.475 379 K HN -0.136 nan 8.250 nan 0.000 0.441 380 P HA 0.176 nan 4.420 nan 0.000 0.276 380 P C -1.100 175.811 177.300 -0.648 0.000 1.243 380 P CA -0.032 62.671 63.100 -0.662 0.000 0.768 380 P CB 0.382 31.420 31.700 -1.103 0.000 0.856 381 L N 4.241 125.081 121.223 -0.638 0.000 2.296 381 L HA 0.484 4.824 4.340 -0.000 0.000 0.286 381 L C -0.252 176.196 176.870 -0.703 0.000 1.023 381 L CA -0.636 53.879 54.840 -0.543 0.000 0.812 381 L CB 0.666 42.518 42.059 -0.345 0.000 1.223 381 L HN 0.254 nan 8.230 nan 0.000 0.421 382 F N 3.700 123.444 119.950 -0.344 0.000 2.388 382 F HA 0.449 4.976 4.527 -0.000 0.000 0.358 382 F C 0.061 175.764 175.800 -0.161 0.000 1.122 382 F CA -0.574 57.280 58.000 -0.243 0.000 1.056 382 F CB 1.160 40.015 39.000 -0.243 0.000 1.155 382 F HN 0.200 nan 8.300 nan 0.000 0.461 383 I N 3.556 124.144 120.570 0.029 0.000 2.342 383 I HA 0.643 4.813 4.170 -0.000 0.000 0.291 383 I C 0.201 176.427 176.117 0.182 0.000 1.010 383 I CA -0.026 61.307 61.300 0.055 0.000 1.308 383 I CB 0.969 38.952 38.000 -0.029 0.000 1.400 383 I HN 0.686 nan 8.210 nan 0.000 0.488 384 A N 3.970 126.909 122.820 0.199 0.000 2.530 384 A HA 0.548 4.868 4.320 -0.000 0.000 0.288 384 A C 0.495 178.153 177.584 0.125 0.000 1.172 384 A CA -0.501 51.634 52.037 0.163 0.000 0.733 384 A CB 0.807 19.879 19.000 0.120 0.000 1.320 384 A HN 0.702 nan 8.150 nan 0.000 0.419 385 D N 0.190 120.638 120.400 0.079 0.000 2.182 385 D HA -0.232 4.408 4.640 -0.000 0.000 0.201 385 D C 1.392 177.771 176.300 0.132 0.000 0.986 385 D CA 2.078 56.136 54.000 0.097 0.000 0.847 385 D CB -0.606 40.218 40.800 0.039 0.000 0.942 385 D HN 0.688 nan 8.370 nan 0.000 0.467 386 I N -3.896 116.623 120.570 -0.084 0.000 3.419 386 I HA 0.412 4.582 4.170 -0.000 0.000 0.286 386 I C 1.157 177.025 176.117 -0.416 0.000 1.268 386 I CA 0.452 61.628 61.300 -0.206 0.000 1.414 386 I CB 0.175 37.901 38.000 -0.456 0.000 1.074 386 I HN 0.205 nan 8.210 nan 0.000 0.457 387 G N 1.577 110.037 108.800 -0.566 0.000 2.302 387 G HA2 0.147 4.107 3.960 -0.000 0.000 0.264 387 G HA3 0.147 4.107 3.960 -0.000 0.000 0.264 387 G C -1.466 173.231 174.900 -0.339 0.000 1.335 387 G CA -0.628 43.770 45.100 -1.170 0.000 0.982 387 G HN 0.020 nan 8.290 nan 0.000 0.473 388 I N 2.189 122.559 120.570 -0.333 0.000 2.312 388 I HA 0.562 4.732 4.170 -0.000 0.000 0.290 388 I C 0.984 176.907 176.117 -0.324 0.000 1.008 388 I CA -0.687 60.396 61.300 -0.361 0.000 1.226 388 I CB 0.351 37.832 38.000 -0.865 0.000 1.371 388 I HN 0.855 nan 8.210 nan 0.000 0.468 389 G N 6.044 114.482 108.800 -0.603 0.000 2.335 389 G HA2 0.535 4.495 3.960 -0.000 0.000 0.314 389 G HA3 0.535 4.495 3.960 -0.000 0.000 0.314 389 G C -0.698 173.851 174.900 -0.584 0.000 1.129 389 G CA -0.299 44.100 45.100 -1.170 0.000 0.912 389 G HN 0.323 nan 8.290 nan 0.000 0.443 390 V N 2.452 122.125 119.914 -0.402 0.000 2.370 390 V HA 0.829 4.948 4.120 -0.000 0.000 0.279 390 V C 0.880 176.885 176.094 -0.150 0.000 1.029 390 V CA 0.768 62.950 62.300 -0.197 0.000 0.870 390 V CB 0.280 32.092 31.823 -0.018 0.000 0.984 390 V HN 1.614 nan 8.190 nan 0.000 0.451 391 G N 4.863 113.609 108.800 -0.090 0.000 2.699 391 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.686 391 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.686 391 G C -0.691 174.230 174.900 0.034 0.000 1.301 391 G CA -0.777 44.297 45.100 -0.042 0.000 0.816 391 G HN 0.578 nan 8.290 nan 0.000 0.595 392 M N 1.962 121.582 119.600 0.033 0.000 2.240 392 M HA 0.270 4.750 4.480 -0.000 0.000 0.333 392 M C -1.049 175.200 176.300 -0.085 0.000 1.110 392 M CA -0.945 54.368 55.300 0.021 0.000 1.173 392 M CB 1.134 33.783 32.600 0.082 0.000 1.458 392 M HN 0.572 nan 8.290 nan 0.000 0.458 393 P HA 0.353 nan 4.420 nan 0.000 0.261 393 P C -1.039 176.207 177.300 -0.090 0.000 1.243 393 P CA 0.126 63.141 63.100 -0.141 0.000 0.753 393 P CB 0.395 31.973 31.700 -0.204 0.000 1.644 394 Q N 0.000 119.738 119.800 -0.103 0.000 2.315 394 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 394 Q CA 0.000 55.756 55.803 -0.078 0.000 1.022 394 Q CB 0.000 28.709 28.738 -0.049 0.000 1.108 394 Q HN 0.000 nan 8.270 nan 0.000 0.481