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 1k70_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALQTIINARL PGEEGLWQIH LQDGKISAID AQSGVMPITE NSLDAEQGLV DATA SEQUENCE IPPFVEPHIH LDTTQTAGQP NWNQSGTLFE GIERWAERKA LLTHDDVKQR DATA SEQUENCE AWQTLKWQIA NGIQHVRTHV DVSDATLTAL KAMLEVKQEV APWIDLQIVA DATA SEQUENCE FPQEGILSYP NGEALLEEAL RLGADVVGAI PHFEFTREYG VESLHKTFAL DATA SEQUENCE AQKYDRLIDV HCDEIDDEQS RFVETVAALA HHEGMGARVT ASHTTAMHSY DATA SEQUENCE NGAYTSRLFR LLKMSGINFV ANPLVNIHLQ GRFDTYPKRR GITRVKEMLE DATA SEQUENCE SGINVCFGHD DVFDPWYPLG TANMLQVLHM GLHVCQLMGY GQINDGLNLI DATA SEQUENCE THHSARTLNL QDYGIAAGNS ANLIILPAEN GFDALRRQVP VRYSVRGGKV DATA SEQUENCE IASTQPAQTT VYLEQPEAID YKR 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.577 177.584 -0.012 0.000 1.274 4 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 4 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 5 L N 0.527 121.738 121.223 -0.021 0.000 2.525 5 L HA 0.036 4.376 4.340 0.000 0.000 0.278 5 L C 1.469 178.329 176.870 -0.018 0.000 1.218 5 L CA 0.524 55.345 54.840 -0.031 0.000 0.878 5 L CB 0.581 42.610 42.059 -0.050 0.000 1.127 5 L HN 0.688 nan 8.230 nan 0.000 0.492 6 Q N 0.846 120.638 119.800 -0.014 0.000 2.322 6 Q HA 0.184 4.524 4.340 0.000 0.000 0.250 6 Q C -0.478 175.527 176.000 0.009 0.000 0.853 6 Q CA 0.312 56.121 55.803 0.009 0.000 0.951 6 Q CB 1.301 30.053 28.738 0.023 0.000 1.114 6 Q HN 0.769 nan 8.270 nan 0.000 0.523 7 T N 0.238 114.773 114.554 -0.032 0.000 2.932 7 T HA 0.408 4.758 4.350 0.000 0.000 0.318 7 T C -1.225 173.417 174.700 -0.098 0.000 1.265 7 T CA -0.609 61.441 62.100 -0.083 0.000 1.036 7 T CB 1.919 70.726 68.868 -0.102 0.000 1.209 7 T HN -0.080 nan 8.240 nan 0.000 0.484 8 I N 3.664 124.164 120.570 -0.117 0.000 2.362 8 I HA 0.513 4.683 4.170 0.000 0.000 0.289 8 I C 0.211 176.277 176.117 -0.085 0.000 0.994 8 I CA -0.935 60.311 61.300 -0.090 0.000 1.158 8 I CB 0.891 38.850 38.000 -0.069 0.000 1.315 8 I HN 0.691 nan 8.210 nan 0.000 0.451 9 I N 2.779 123.314 120.570 -0.060 0.000 2.910 9 I HA 0.558 4.728 4.170 0.000 0.000 0.310 9 I C 0.181 176.298 176.117 -0.001 0.000 1.043 9 I CA -0.798 60.478 61.300 -0.039 0.000 1.053 9 I CB 1.502 39.478 38.000 -0.040 0.000 1.242 9 I HN 0.653 nan 8.210 nan 0.000 0.452 10 N N 1.290 119.998 118.700 0.013 0.000 2.738 10 N HA -0.153 4.587 4.740 0.000 0.000 0.249 10 N C -0.477 175.071 175.510 0.065 0.000 1.047 10 N CA 0.474 53.544 53.050 0.033 0.000 0.707 10 N CB -0.837 37.665 38.487 0.025 0.000 0.937 10 N HN 0.862 nan 8.380 nan 0.000 0.545 11 A N 0.794 123.674 122.820 0.100 0.000 2.305 11 A HA 0.630 4.950 4.320 0.000 0.000 0.322 11 A C 0.423 178.129 177.584 0.202 0.000 1.187 11 A CA -0.453 51.657 52.037 0.121 0.000 0.825 11 A CB 0.934 19.991 19.000 0.095 0.000 1.164 11 A HN 0.291 nan 8.150 nan 0.000 0.498 12 R N 0.865 121.456 120.500 0.151 0.000 2.486 12 R HA 0.691 5.031 4.340 0.000 0.000 0.286 12 R C -1.184 175.168 176.300 0.087 0.000 0.999 12 R CA -0.424 55.781 56.100 0.175 0.000 0.993 12 R CB 1.245 31.622 30.300 0.129 0.000 1.084 12 R HN 0.666 nan 8.270 nan 0.000 0.487 13 L N 2.793 124.037 121.223 0.036 0.000 2.381 13 L HA 0.467 4.807 4.340 0.000 0.000 0.268 13 L C -2.325 174.518 176.870 -0.045 0.000 0.997 13 L CA -2.548 52.236 54.840 -0.093 0.000 0.818 13 L CB 2.273 44.123 42.059 -0.347 0.000 1.310 13 L HN 0.307 nan 8.230 nan 0.000 0.416 14 P HA 0.072 nan 4.420 nan 0.000 0.265 14 P C 0.770 178.057 177.300 -0.021 0.000 1.193 14 P CA 0.691 63.792 63.100 0.002 0.000 0.765 14 P CB 0.712 32.424 31.700 0.019 0.000 0.823 15 G N 1.009 109.816 108.800 0.011 0.000 2.189 15 G HA2 -0.218 3.742 3.960 0.000 0.000 0.267 15 G HA3 -0.218 3.742 3.960 0.000 0.000 0.267 15 G C 0.110 175.020 174.900 0.016 0.000 0.975 15 G CA 0.007 45.112 45.100 0.009 0.000 0.644 15 G HN 0.535 nan 8.290 nan 0.000 0.537 16 E N 0.450 120.664 120.200 0.024 0.000 2.244 16 E HA 0.509 4.859 4.350 0.000 0.000 0.266 16 E C -0.042 176.690 176.600 0.221 0.000 0.914 16 E CA -0.681 55.777 56.400 0.097 0.000 0.794 16 E CB 1.335 31.000 29.700 -0.060 0.000 1.210 16 E HN 0.378 nan 8.360 nan 0.000 0.414 17 E N 0.244 120.618 120.200 0.290 0.000 2.283 17 E HA 0.500 4.850 4.350 0.000 0.000 0.267 17 E C 0.656 177.432 176.600 0.293 0.000 1.045 17 E CA -0.298 56.239 56.400 0.229 0.000 0.884 17 E CB 1.199 30.986 29.700 0.145 0.000 1.106 17 E HN 0.711 nan 8.360 nan 0.000 0.408 18 G N 0.681 109.572 108.800 0.152 0.000 2.697 18 G HA2 -0.255 3.705 3.960 0.000 0.000 0.240 18 G HA3 -0.255 3.705 3.960 0.000 0.000 0.240 18 G C -0.595 174.355 174.900 0.085 0.000 1.346 18 G CA -0.349 44.776 45.100 0.040 0.000 0.887 18 G HN 0.374 nan 8.290 nan 0.000 0.569 19 L N -1.213 119.939 121.223 -0.119 0.000 2.334 19 L HA 0.829 5.169 4.340 0.000 0.000 0.272 19 L C -0.378 176.303 176.870 -0.315 0.000 1.020 19 L CA -0.799 54.023 54.840 -0.030 0.000 0.812 19 L CB 1.826 43.868 42.059 -0.028 0.000 1.264 19 L HN 0.662 nan 8.230 nan 0.000 0.439 20 W N 0.349 121.645 121.300 -0.007 0.000 3.031 20 W HA 0.545 5.205 4.660 0.000 0.000 0.337 20 W C -0.582 175.910 176.519 -0.046 0.000 1.187 20 W CA -0.426 56.910 57.345 -0.016 0.000 1.166 20 W CB 1.533 30.988 29.460 -0.010 0.000 1.437 20 W HN 0.281 nan 8.180 nan 0.000 0.551 21 Q N 1.956 121.849 119.800 0.155 0.000 2.316 21 Q HA 0.648 4.989 4.340 0.000 0.000 0.264 21 Q C -1.201 174.737 176.000 -0.102 0.000 0.987 21 Q CA -0.523 55.252 55.803 -0.045 0.000 0.852 21 Q CB 1.292 29.949 28.738 -0.135 0.000 1.287 21 Q HN 0.550 nan 8.270 nan 0.000 0.448 22 I N 4.180 124.647 120.570 -0.171 0.000 2.354 22 I HA 0.259 4.429 4.170 0.000 0.000 0.286 22 I C -0.854 175.135 176.117 -0.212 0.000 1.007 22 I CA -0.734 60.496 61.300 -0.117 0.000 1.167 22 I CB 0.969 38.940 38.000 -0.048 0.000 1.320 22 I HN 0.655 nan 8.210 nan 0.000 0.458 23 H N 6.180 125.265 119.070 0.025 0.000 2.548 23 H HA 0.530 5.087 4.556 0.000 0.000 0.331 23 H C -0.544 174.785 175.328 0.002 0.000 1.093 23 H CA -0.202 55.854 56.048 0.012 0.000 1.367 23 H CB 0.876 30.647 29.762 0.015 0.000 1.455 23 H HN 0.391 nan 8.280 nan 0.000 0.519 24 L N 2.636 123.914 121.223 0.091 0.000 2.334 24 L HA 0.511 4.851 4.340 0.000 0.000 0.276 24 L C -0.342 176.555 176.870 0.044 0.000 1.014 24 L CA -0.702 54.165 54.840 0.044 0.000 0.815 24 L CB 1.701 43.765 42.059 0.008 0.000 1.268 24 L HN 0.575 nan 8.230 nan 0.000 0.428 25 Q N 2.247 122.064 119.800 0.028 0.000 2.281 25 Q HA 0.166 4.506 4.340 0.000 0.000 0.263 25 Q C -1.441 174.563 176.000 0.008 0.000 0.989 25 Q CA -0.521 55.293 55.803 0.018 0.000 0.852 25 Q CB 1.822 30.572 28.738 0.020 0.000 1.337 25 Q HN 0.728 nan 8.270 nan 0.000 0.418 26 D N 3.167 123.569 120.400 0.003 0.000 2.708 26 D HA -0.218 4.422 4.640 0.000 0.000 0.236 26 D C 0.683 176.980 176.300 -0.006 0.000 1.146 26 D CA 1.838 55.836 54.000 -0.003 0.000 0.662 26 D CB -1.288 39.511 40.800 -0.002 0.000 1.059 26 D HN 1.140 nan 8.370 nan 0.000 0.428 27 G N -0.775 108.020 108.800 -0.008 0.000 2.162 27 G HA2 -0.370 3.591 3.960 0.000 0.000 0.260 27 G HA3 -0.370 3.591 3.960 0.000 0.000 0.260 27 G C 0.362 175.256 174.900 -0.011 0.000 0.976 27 G CA 1.075 46.167 45.100 -0.013 0.000 0.655 27 G HN 0.545 nan 8.290 nan 0.000 0.533 28 K N -0.849 119.548 120.400 -0.005 0.000 2.346 28 K HA 0.725 5.045 4.320 0.000 0.000 0.238 28 K C -0.060 176.542 176.600 0.004 0.000 1.039 28 K CA -1.180 55.106 56.287 -0.002 0.000 0.861 28 K CB 1.704 34.205 32.500 0.001 0.000 1.278 28 K HN 0.087 nan 8.250 nan 0.000 0.460 29 I N 2.075 122.648 120.570 0.004 0.000 2.312 29 I HA -0.025 4.145 4.170 0.000 0.000 0.291 29 I C 1.219 177.354 176.117 0.031 0.000 1.031 29 I CA 0.092 61.402 61.300 0.016 0.000 1.293 29 I CB 1.274 39.275 38.000 0.002 0.000 1.403 29 I HN 0.750 nan 8.210 nan 0.000 0.484 30 S N 4.685 120.418 115.700 0.055 0.000 2.439 30 S HA 0.405 4.875 4.470 0.000 0.000 0.224 30 S C 0.663 175.298 174.600 0.059 0.000 1.029 30 S CA 0.174 58.403 58.200 0.048 0.000 0.946 30 S CB 0.381 63.608 63.200 0.045 0.000 0.797 30 S HN 0.731 nan 8.310 nan 0.000 0.504 31 A N 0.141 123.031 122.820 0.116 0.000 2.597 31 A HA 0.718 5.038 4.320 0.000 0.000 0.292 31 A C -1.775 175.952 177.584 0.239 0.000 1.057 31 A CA -0.868 51.253 52.037 0.140 0.000 0.674 31 A CB 0.675 19.721 19.000 0.078 0.000 1.278 31 A HN 0.323 nan 8.150 nan 0.000 0.416 32 I N 1.719 122.411 120.570 0.204 0.000 2.447 32 I HA 0.402 4.572 4.170 0.000 0.000 0.287 32 I C -1.368 174.936 176.117 0.312 0.000 1.023 32 I CA -0.431 61.004 61.300 0.226 0.000 1.083 32 I CB 2.103 40.177 38.000 0.123 0.000 1.245 32 I HN 0.527 nan 8.210 nan 0.000 0.434 33 D N 5.313 125.925 120.400 0.354 0.000 2.646 33 D HA 0.517 5.157 4.640 0.000 0.000 0.245 33 D C -0.421 175.985 176.300 0.176 0.000 1.099 33 D CA -0.376 53.795 54.000 0.286 0.000 0.849 33 D CB 2.712 43.653 40.800 0.236 0.000 1.448 33 D HN 0.521 nan 8.370 nan 0.000 0.489 34 A N 1.993 124.724 122.820 -0.150 0.000 2.386 34 A HA 0.331 4.651 4.320 0.000 0.000 0.248 34 A C 0.089 177.422 177.584 -0.418 0.000 1.082 34 A CA -0.155 51.389 52.037 -0.823 0.000 0.789 34 A CB 0.493 18.765 19.000 -1.214 0.000 1.025 34 A HN 0.491 nan 8.150 nan 0.000 0.490 35 Q N 0.084 119.616 119.800 -0.447 0.000 2.301 35 Q HA 0.459 4.799 4.340 0.000 0.000 0.267 35 Q C 0.544 176.402 176.000 -0.236 0.000 1.035 35 Q CA -0.072 55.590 55.803 -0.235 0.000 0.856 35 Q CB 1.687 30.330 28.738 -0.158 0.000 1.337 35 Q HN 0.843 nan 8.270 nan 0.000 0.450 36 S N -0.947 114.665 115.700 -0.146 0.000 2.540 36 S HA 0.417 4.887 4.470 0.000 0.000 0.218 36 S C 0.501 175.051 174.600 -0.084 0.000 0.977 36 S CA 0.117 58.246 58.200 -0.118 0.000 0.918 36 S CB 0.571 63.718 63.200 -0.087 0.000 0.806 36 S HN 0.721 nan 8.310 nan 0.000 0.496 37 G N 0.331 109.085 108.800 -0.077 0.000 2.554 37 G HA2 0.484 4.444 3.960 0.000 0.000 0.306 37 G HA3 0.484 4.444 3.960 0.000 0.000 0.306 37 G C -1.571 173.304 174.900 -0.042 0.000 1.320 37 G CA -0.585 44.485 45.100 -0.050 0.000 0.800 37 G HN 0.177 nan 8.290 nan 0.000 0.481 38 V N 1.993 121.892 119.914 -0.024 0.000 2.555 38 V HA 0.340 4.460 4.120 0.000 0.000 0.286 38 V C 0.488 176.573 176.094 -0.014 0.000 1.044 38 V CA -0.192 62.099 62.300 -0.015 0.000 1.026 38 V CB 1.207 33.028 31.823 -0.004 0.000 0.981 38 V HN 0.568 nan 8.190 nan 0.000 0.480 39 M N 7.121 126.713 119.600 -0.013 0.000 2.314 39 M HA 0.411 4.891 4.480 0.000 0.000 0.342 39 M C -2.229 174.067 176.300 -0.006 0.000 1.171 39 M CA -2.154 53.139 55.300 -0.011 0.000 1.098 39 M CB 1.323 33.914 32.600 -0.015 0.000 1.559 39 M HN 0.391 nan 8.290 nan 0.000 0.459 40 P HA 0.243 nan 4.420 nan 0.000 0.278 40 P C -0.436 176.863 177.300 -0.002 0.000 1.238 40 P CA -0.544 62.556 63.100 -0.001 0.000 0.794 40 P CB 0.984 32.684 31.700 0.000 0.000 0.955 41 I N 1.616 122.186 120.570 -0.000 0.000 3.138 41 I HA 0.416 4.586 4.170 0.000 0.000 0.288 41 I C 0.364 176.479 176.117 -0.003 0.000 1.148 41 I CA 0.943 62.241 61.300 -0.003 0.000 1.315 41 I CB 0.709 38.710 38.000 0.001 0.000 1.426 41 I HN 0.576 nan 8.210 nan 0.000 0.615 42 T N 2.611 117.161 114.554 -0.007 0.000 2.686 42 T HA 0.327 4.677 4.350 0.000 0.000 0.308 42 T C -1.617 173.078 174.700 -0.008 0.000 1.667 42 T CA -0.750 61.347 62.100 -0.004 0.000 0.987 42 T CB 0.421 69.288 68.868 -0.001 0.000 1.652 42 T HN 0.564 nan 8.240 nan 0.000 0.496 43 E N 2.744 122.941 120.200 -0.005 0.000 2.414 43 E HA 0.347 4.697 4.350 0.000 0.000 0.263 43 E C 0.695 177.289 176.600 -0.011 0.000 1.000 43 E CA 0.343 56.739 56.400 -0.007 0.000 0.914 43 E CB 0.053 29.751 29.700 -0.002 0.000 0.948 43 E HN 0.602 nan 8.360 nan 0.000 0.444 44 N N 0.011 118.701 118.700 -0.018 0.000 2.948 44 N HA -0.171 4.569 4.740 0.000 0.000 0.239 44 N C -0.916 174.574 175.510 -0.033 0.000 0.954 44 N CA 1.057 54.094 53.050 -0.022 0.000 0.941 44 N CB -1.204 37.277 38.487 -0.009 0.000 1.101 44 N HN 0.314 nan 8.380 nan 0.000 0.579 45 S N 0.484 116.160 115.700 -0.041 0.000 2.454 45 S HA 0.572 5.042 4.470 0.000 0.000 0.306 45 S C -0.313 174.237 174.600 -0.084 0.000 1.100 45 S CA -0.627 57.541 58.200 -0.054 0.000 1.087 45 S CB 2.126 65.303 63.200 -0.038 0.000 1.019 45 S HN 0.250 nan 8.310 nan 0.000 0.480 46 L N 3.967 125.120 121.223 -0.116 0.000 2.265 46 L HA 0.467 4.807 4.340 0.000 0.000 0.289 46 L C -0.540 176.254 176.870 -0.126 0.000 1.033 46 L CA -0.340 54.387 54.840 -0.189 0.000 0.814 46 L CB 0.892 42.790 42.059 -0.269 0.000 1.203 46 L HN 0.462 nan 8.230 nan 0.000 0.423 47 D N 3.878 124.225 120.400 -0.087 0.000 2.336 47 D HA 0.285 4.925 4.640 0.000 0.000 0.249 47 D C 0.764 177.081 176.300 0.028 0.000 1.213 47 D CA 0.294 54.284 54.000 -0.018 0.000 0.870 47 D CB 1.833 42.639 40.800 0.010 0.000 1.076 47 D HN 0.694 nan 8.370 nan 0.000 0.483 48 A N 3.893 126.732 122.820 0.032 0.000 2.167 48 A HA -0.025 4.295 4.320 0.000 0.000 0.214 48 A C 0.836 178.470 177.584 0.083 0.000 1.151 48 A CA 0.382 52.463 52.037 0.074 0.000 0.735 48 A CB -0.448 18.585 19.000 0.055 0.000 0.802 48 A HN 0.805 nan 8.150 nan 0.000 0.467 49 E N -1.000 119.239 120.200 0.065 0.000 2.360 49 E HA -0.310 4.040 4.350 0.000 0.000 0.238 49 E C -0.245 176.391 176.600 0.060 0.000 1.186 49 E CA 0.549 56.985 56.400 0.060 0.000 0.719 49 E CB -1.999 27.743 29.700 0.071 0.000 1.236 49 E HN 0.791 nan 8.360 nan 0.000 0.386 50 Q N -3.615 116.221 119.800 0.060 0.000 2.489 50 Q HA -0.212 4.128 4.340 0.000 0.000 0.259 50 Q C 0.540 176.585 176.000 0.075 0.000 0.934 50 Q CA 0.860 56.703 55.803 0.066 0.000 1.131 50 Q CB -1.635 27.137 28.738 0.056 0.000 1.472 50 Q HN 0.564 nan 8.270 nan 0.000 0.560 51 G N 0.043 108.888 108.800 0.075 0.000 2.557 51 G HA2 0.546 4.506 3.960 0.000 0.000 0.292 51 G HA3 0.546 4.506 3.960 0.000 0.000 0.292 51 G C -0.670 174.274 174.900 0.072 0.000 1.237 51 G CA -0.727 44.417 45.100 0.075 0.000 0.978 51 G HN 0.056 nan 8.290 nan 0.000 0.498 52 L N 0.183 121.444 121.223 0.063 0.000 2.292 52 L HA 0.536 4.876 4.340 0.000 0.000 0.284 52 L C -0.184 176.696 176.870 0.016 0.000 1.065 52 L CA -0.223 54.645 54.840 0.047 0.000 0.806 52 L CB 1.660 43.749 42.059 0.051 0.000 1.175 52 L HN 0.159 nan 8.230 nan 0.000 0.431 53 V N 6.739 126.652 119.914 -0.001 0.000 2.417 53 V HA 0.559 4.679 4.120 0.000 0.000 0.291 53 V C 0.033 176.081 176.094 -0.075 0.000 1.024 53 V CA -0.432 61.846 62.300 -0.037 0.000 0.861 53 V CB 1.324 33.131 31.823 -0.027 0.000 0.985 53 V HN 0.738 nan 8.190 nan 0.000 0.436 54 I N 3.049 123.543 120.570 -0.127 0.000 3.095 54 I HA 0.744 4.914 4.170 0.000 0.000 0.310 54 I C -2.810 173.156 176.117 -0.251 0.000 1.196 54 I CA -2.676 58.526 61.300 -0.164 0.000 0.985 54 I CB 2.688 40.586 38.000 -0.171 0.000 1.250 54 I HN 0.343 nan 8.210 nan 0.000 0.446 55 P HA 0.280 nan 4.420 nan 0.000 0.273 55 P C -2.686 174.393 177.300 -0.369 0.000 1.250 55 P CA -1.254 61.533 63.100 -0.522 0.000 0.793 55 P CB -0.628 30.392 31.700 -1.132 0.000 1.011 56 P HA 0.064 nan 4.420 nan 0.000 0.267 56 P C -0.121 177.251 177.300 0.120 0.000 1.200 56 P CA 0.483 63.557 63.100 -0.044 0.000 0.772 56 P CB 0.044 31.808 31.700 0.106 0.000 0.855 57 F N 0.391 120.423 119.950 0.136 0.000 2.490 57 F HA 0.184 4.711 4.527 0.000 0.000 0.336 57 F C 0.818 176.718 175.800 0.166 0.000 1.178 57 F CA -0.022 58.055 58.000 0.129 0.000 1.301 57 F CB 0.464 39.520 39.000 0.093 0.000 1.175 57 F HN -0.018 nan 8.300 nan 0.000 0.593 58 V N 1.370 121.493 119.914 0.348 0.000 2.735 58 V HA 0.276 4.396 4.120 0.000 0.000 0.310 58 V C -0.830 175.348 176.094 0.140 0.000 1.061 58 V CA -0.794 61.632 62.300 0.210 0.000 0.913 58 V CB 1.911 33.776 31.823 0.071 0.000 1.005 58 V HN 0.590 nan 8.190 nan 0.000 0.428 59 E N 6.838 127.101 120.200 0.105 0.000 2.121 59 E HA 0.405 4.755 4.350 0.000 0.000 0.255 59 E C -1.990 174.632 176.600 0.037 0.000 0.906 59 E CA -2.265 54.178 56.400 0.072 0.000 0.745 59 E CB 1.636 31.370 29.700 0.058 0.000 1.155 59 E HN 0.345 nan 8.360 nan 0.000 0.424 60 P HA -0.016 nan 4.420 nan 0.000 0.241 60 P C -0.673 176.646 177.300 0.032 0.000 1.191 60 P CA 0.469 63.572 63.100 0.005 0.000 0.771 60 P CB 0.080 31.783 31.700 0.006 0.000 0.929 61 H N -1.233 117.798 119.070 -0.064 0.000 3.287 61 H HA 0.589 5.145 4.556 0.000 0.000 0.329 61 H C -1.524 173.758 175.328 -0.077 0.000 1.130 61 H CA -0.532 55.469 56.048 -0.078 0.000 1.593 61 H CB 0.612 30.276 29.762 -0.163 0.000 1.916 61 H HN -0.118 nan 8.280 nan 0.000 0.503 62 I N 3.275 123.840 120.570 -0.008 0.000 3.006 62 I HA 0.302 4.472 4.170 0.000 0.000 0.306 62 I C -1.211 174.791 176.117 -0.192 0.000 1.250 62 I CA -0.727 60.584 61.300 0.019 0.000 0.996 62 I CB 2.114 40.115 38.000 0.001 0.000 1.261 62 I HN 0.704 nan 8.210 nan 0.000 0.442 63 H N 7.769 126.820 119.070 -0.031 0.000 2.697 63 H HA 0.342 4.898 4.556 0.000 0.000 0.270 63 H C 0.333 175.609 175.328 -0.087 0.000 1.188 63 H CA -0.277 55.720 56.048 -0.085 0.000 1.322 63 H CB 1.381 31.059 29.762 -0.141 0.000 1.405 63 H HN 0.500 nan 8.280 nan 0.000 0.502 64 L N 1.150 122.347 121.223 -0.044 0.000 2.478 64 L HA -0.116 4.224 4.340 0.000 0.000 0.223 64 L C 1.868 178.713 176.870 -0.043 0.000 1.140 64 L CA 0.638 55.440 54.840 -0.064 0.000 0.842 64 L CB -0.015 41.975 42.059 -0.114 0.000 0.953 64 L HN 0.508 nan 8.230 nan 0.000 0.452 65 D N -1.410 118.974 120.400 -0.027 0.000 2.289 65 D HA -0.142 4.498 4.640 0.000 0.000 0.207 65 D C 1.750 178.028 176.300 -0.036 0.000 0.966 65 D CA 1.469 55.476 54.000 0.012 0.000 0.868 65 D CB -0.293 40.555 40.800 0.081 0.000 0.943 65 D HN 0.302 nan 8.370 nan 0.000 0.514 66 T N -3.742 110.699 114.554 -0.189 0.000 3.022 66 T HA 0.078 4.428 4.350 0.000 0.000 0.250 66 T C 1.023 175.702 174.700 -0.036 0.000 1.060 66 T CA -0.145 61.787 62.100 -0.280 0.000 1.013 66 T CB -0.375 68.173 68.868 -0.532 0.000 0.982 66 T HN 0.025 nan 8.240 nan 0.000 0.508 67 T N 2.772 117.326 114.554 -0.000 0.000 2.946 67 T HA 0.078 4.428 4.350 0.000 0.000 0.311 67 T C 0.281 175.017 174.700 0.059 0.000 1.063 67 T CA 0.409 62.529 62.100 0.033 0.000 1.139 67 T CB -0.144 68.709 68.868 -0.025 0.000 0.994 67 T HN 0.502 nan 8.240 nan 0.000 0.547 68 Q N 0.985 120.880 119.800 0.158 0.000 2.503 68 Q HA -0.152 4.188 4.340 0.000 0.000 0.267 68 Q C 0.767 176.929 176.000 0.270 0.000 1.030 68 Q CA 1.445 57.416 55.803 0.279 0.000 1.041 68 Q CB -2.823 25.954 28.738 0.065 0.000 1.406 68 Q HN 1.037 nan 8.270 nan 0.000 0.524 69 T N -4.156 110.473 114.554 0.125 0.000 3.145 69 T HA 0.593 4.943 4.350 0.000 0.000 0.281 69 T C 0.640 175.191 174.700 -0.247 0.000 1.003 69 T CA 0.318 62.422 62.100 0.006 0.000 0.901 69 T CB 0.545 69.450 68.868 0.062 0.000 1.112 69 T HN 0.499 nan 8.240 nan 0.000 0.535 70 A N 0.683 123.161 122.820 -0.570 0.000 2.548 70 A HA 0.522 4.842 4.320 0.000 0.000 0.247 70 A C 1.719 178.547 177.584 -1.260 0.000 1.067 70 A CA 0.508 51.944 52.037 -1.001 0.000 0.757 70 A CB -1.123 16.916 19.000 -1.601 0.000 0.996 70 A HN 1.642 nan 8.150 nan 0.000 0.504 71 G N 1.576 109.479 108.800 -1.495 0.000 2.175 71 G HA2 -0.208 3.752 3.960 0.000 0.000 0.244 71 G HA3 -0.208 3.752 3.960 0.000 0.000 0.244 71 G C -0.008 174.403 174.900 -0.816 0.000 0.982 71 G CA 0.477 44.418 45.100 -1.931 0.000 0.641 71 G HN 1.027 nan 8.290 nan 0.000 0.527 72 Q N -0.212 119.292 119.800 -0.493 0.000 2.341 72 Q HA 0.476 4.816 4.340 0.000 0.000 0.268 72 Q C -2.117 173.772 176.000 -0.186 0.000 1.013 72 Q CA -2.007 53.644 55.803 -0.253 0.000 0.798 72 Q CB 2.542 31.190 28.738 -0.150 0.000 1.253 72 Q HN 0.138 nan 8.270 nan 0.000 0.457 73 P HA -0.007 nan 4.420 nan 0.000 0.230 73 P C -0.604 176.613 177.300 -0.138 0.000 1.168 73 P CA 0.661 63.687 63.100 -0.122 0.000 0.793 73 P CB 0.567 32.219 31.700 -0.080 0.000 0.851 74 N N -2.515 116.083 118.700 -0.170 0.000 2.571 74 N HA 0.364 5.104 4.740 0.000 0.000 0.273 74 N C -1.503 173.881 175.510 -0.209 0.000 1.340 74 N CA -0.599 52.377 53.050 -0.123 0.000 0.789 74 N CB 0.755 39.233 38.487 -0.016 0.000 1.514 74 N HN -0.157 nan 8.380 nan 0.000 0.499 75 W N 0.334 121.600 121.300 -0.056 0.000 2.381 75 W HA 0.376 5.036 4.660 0.000 0.000 0.329 75 W C 0.669 177.144 176.519 -0.074 0.000 1.157 75 W CA -0.378 56.920 57.345 -0.078 0.000 1.240 75 W CB 0.485 29.908 29.460 -0.062 0.000 1.199 75 W HN 0.335 nan 8.180 nan 0.000 0.579 76 N N 2.531 121.330 118.700 0.165 0.000 2.421 76 N HA -0.045 4.695 4.740 0.000 0.000 0.260 76 N C 0.804 176.381 175.510 0.112 0.000 1.173 76 N CA 0.283 53.374 53.050 0.068 0.000 0.960 76 N CB 0.741 39.220 38.487 -0.014 0.000 1.273 76 N HN 0.433 nan 8.380 nan 0.000 0.497 77 Q N 1.396 121.251 119.800 0.092 0.000 2.172 77 Q HA -0.070 4.270 4.340 0.000 0.000 0.200 77 Q C 1.601 177.621 176.000 0.034 0.000 0.964 77 Q CA 1.151 56.990 55.803 0.061 0.000 0.855 77 Q CB -0.279 28.490 28.738 0.051 0.000 0.918 77 Q HN 0.783 nan 8.270 nan 0.000 0.444 78 S N -0.820 114.898 115.700 0.030 0.000 2.496 78 S HA 0.146 4.616 4.470 0.000 0.000 0.224 78 S C 1.450 176.028 174.600 -0.035 0.000 0.996 78 S CA 0.630 58.827 58.200 -0.004 0.000 0.927 78 S CB -0.055 63.152 63.200 0.012 0.000 0.774 78 S HN 0.448 nan 8.310 nan 0.000 0.524 79 G N 1.700 110.497 108.800 -0.005 0.000 2.198 79 G HA2 -0.228 3.732 3.960 0.000 0.000 0.257 79 G HA3 -0.228 3.732 3.960 0.000 0.000 0.257 79 G C 0.112 174.894 174.900 -0.197 0.000 1.042 79 G CA 0.514 45.571 45.100 -0.073 0.000 0.791 79 G HN 1.240 nan 8.290 nan 0.000 0.502 80 T N -3.289 111.227 114.554 -0.063 0.000 2.940 80 T HA 0.657 5.007 4.350 0.000 0.000 0.288 80 T C 1.377 176.113 174.700 0.059 0.000 1.033 80 T CA -0.143 61.959 62.100 0.003 0.000 1.033 80 T CB 1.996 70.976 68.868 0.187 0.000 1.079 80 T HN 0.912 nan 8.240 nan 0.000 0.496 81 L N 0.784 121.980 121.223 -0.044 0.000 2.046 81 L HA 0.100 4.440 4.340 0.000 0.000 0.208 81 L C 2.014 178.905 176.870 0.034 0.000 1.077 81 L CA 1.731 56.541 54.840 -0.050 0.000 0.747 81 L CB -1.210 40.584 42.059 -0.441 0.000 0.896 81 L HN 0.804 nan 8.230 nan 0.000 0.432 82 F N 0.152 120.296 119.950 0.324 0.000 2.102 82 F HA -0.186 4.341 4.527 0.000 0.000 0.298 82 F C 2.654 178.604 175.800 0.250 0.000 1.105 82 F CA 1.682 59.883 58.000 0.334 0.000 1.239 82 F CB -0.762 38.444 39.000 0.343 0.000 0.991 82 F HN 0.226 nan 8.300 nan 0.000 0.474 83 E N 0.583 120.986 120.200 0.339 0.000 2.150 83 E HA -0.101 4.249 4.350 0.000 0.000 0.193 83 E C 2.547 179.180 176.600 0.054 0.000 0.985 83 E CA 0.917 57.427 56.400 0.184 0.000 0.814 83 E CB -0.451 29.325 29.700 0.127 0.000 0.752 83 E HN 0.369 nan 8.360 nan 0.000 0.466 84 G N 1.565 110.352 108.800 -0.021 0.000 2.446 84 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 84 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 84 G C 1.577 176.289 174.900 -0.314 0.000 1.168 84 G CA 1.046 45.869 45.100 -0.463 0.000 0.771 84 G HN 0.269 nan 8.290 nan 0.000 0.551 85 I N 0.369 121.075 120.570 0.227 0.000 2.226 85 I HA -0.132 4.038 4.170 0.000 0.000 0.245 85 I C 2.744 178.986 176.117 0.209 0.000 1.100 85 I CA 1.137 62.648 61.300 0.351 0.000 1.374 85 I CB -0.148 37.980 38.000 0.214 0.000 1.057 85 I HN 0.091 nan 8.210 nan 0.000 0.413 86 E N 0.523 120.821 120.200 0.164 0.000 2.106 86 E HA -0.130 4.220 4.350 0.000 0.000 0.192 86 E C 2.275 178.890 176.600 0.023 0.000 0.984 86 E CA 0.864 57.332 56.400 0.115 0.000 0.806 86 E CB -0.093 29.690 29.700 0.138 0.000 0.750 86 E HN 0.211 nan 8.360 nan 0.000 0.458 87 R N -0.304 120.176 120.500 -0.034 0.000 2.092 87 R HA -0.078 4.262 4.340 0.000 0.000 0.231 87 R C 2.193 178.445 176.300 -0.080 0.000 1.119 87 R CA 0.933 56.979 56.100 -0.091 0.000 0.970 87 R CB -0.846 29.357 30.300 -0.162 0.000 0.864 87 R HN 0.452 nan 8.270 nan 0.000 0.440 88 W N 1.524 122.653 121.300 -0.285 0.000 2.381 88 W HA -0.164 4.496 4.660 0.000 0.000 0.301 88 W C 1.683 178.152 176.519 -0.083 0.000 1.205 88 W CA 1.242 58.454 57.345 -0.221 0.000 1.285 88 W CB -0.058 29.287 29.460 -0.192 0.000 1.133 88 W HN 0.092 nan 8.180 nan 0.000 0.521 89 A N 1.241 123.912 122.820 -0.249 0.000 1.948 89 A HA -0.280 4.040 4.320 0.000 0.000 0.220 89 A C 1.773 179.164 177.584 -0.322 0.000 1.177 89 A CA 2.128 53.969 52.037 -0.327 0.000 0.636 89 A CB -0.944 18.008 19.000 -0.081 0.000 0.815 89 A HN 0.547 nan 8.150 nan 0.000 0.449 90 E N -1.162 118.906 120.200 -0.220 0.000 2.072 90 E HA -0.199 4.151 4.350 0.000 0.000 0.191 90 E C 2.283 178.741 176.600 -0.237 0.000 0.985 90 E CA 1.251 57.545 56.400 -0.177 0.000 0.801 90 E CB -0.130 29.502 29.700 -0.114 0.000 0.750 90 E HN 0.481 nan 8.360 nan 0.000 0.452 91 R N 1.871 122.187 120.500 -0.306 0.000 2.090 91 R HA -0.068 4.272 4.340 0.000 0.000 0.228 91 R C 2.003 177.993 176.300 -0.517 0.000 1.110 91 R CA 1.410 57.328 56.100 -0.304 0.000 0.973 91 R CB -0.121 30.101 30.300 -0.129 0.000 0.869 91 R HN -0.034 nan 8.270 nan 0.000 0.440 92 K N -0.358 119.446 120.400 -0.994 0.000 2.152 92 K HA -0.081 4.239 4.320 0.000 0.000 0.206 92 K C 1.571 177.921 176.600 -0.417 0.000 1.048 92 K CA 1.457 57.163 56.287 -0.969 0.000 0.933 92 K CB -0.199 31.583 32.500 -1.197 0.000 0.721 92 K HN 0.240 nan 8.250 nan 0.000 0.447 93 A N 0.491 123.119 122.820 -0.320 0.000 2.168 93 A HA 0.013 4.333 4.320 0.000 0.000 0.215 93 A C 1.540 179.050 177.584 -0.123 0.000 1.152 93 A CA 0.797 52.730 52.037 -0.173 0.000 0.716 93 A CB -0.175 18.744 19.000 -0.135 0.000 0.794 93 A HN 0.336 nan 8.150 nan 0.000 0.465 94 L N -0.467 120.674 121.223 -0.137 0.000 2.808 94 L HA 0.303 4.643 4.340 0.000 0.000 0.246 94 L C -0.093 176.747 176.870 -0.049 0.000 1.153 94 L CA -0.415 54.378 54.840 -0.079 0.000 0.956 94 L CB -0.040 41.975 42.059 -0.073 0.000 1.270 94 L HN 0.180 nan 8.230 nan 0.000 0.528 95 L N 0.905 122.093 121.223 -0.058 0.000 2.461 95 L HA 0.207 4.547 4.340 0.000 0.000 0.272 95 L C 0.679 177.565 176.870 0.028 0.000 1.197 95 L CA 0.407 55.248 54.840 0.002 0.000 0.836 95 L CB 0.745 42.816 42.059 0.020 0.000 1.105 95 L HN 0.225 nan 8.230 nan 0.000 0.477 96 T N -3.118 111.468 114.554 0.054 0.000 2.896 96 T HA 0.231 4.581 4.350 0.000 0.000 0.297 96 T C 0.579 175.347 174.700 0.115 0.000 1.108 96 T CA -0.714 61.433 62.100 0.079 0.000 1.004 96 T CB 1.499 70.407 68.868 0.067 0.000 1.159 96 T HN 0.637 nan 8.240 nan 0.000 0.499 97 H N 1.093 120.184 119.070 0.035 0.000 2.265 97 H HA -0.111 4.445 4.556 0.000 0.000 0.295 97 H C 1.391 176.750 175.328 0.051 0.000 1.084 97 H CA 2.848 58.922 56.048 0.043 0.000 1.261 97 H CB -0.164 29.619 29.762 0.035 0.000 1.360 97 H HN 0.715 nan 8.280 nan 0.000 0.487 98 D N -0.569 119.916 120.400 0.142 0.000 2.178 98 D HA -0.135 4.505 4.640 0.000 0.000 0.201 98 D C 1.908 178.225 176.300 0.029 0.000 0.980 98 D CA 1.426 55.466 54.000 0.067 0.000 0.842 98 D CB -0.575 40.280 40.800 0.092 0.000 0.948 98 D HN 0.586 nan 8.370 nan 0.000 0.472 99 D N 0.216 120.641 120.400 0.041 0.000 2.097 99 D HA -0.134 4.506 4.640 0.000 0.000 0.195 99 D C 1.987 178.307 176.300 0.033 0.000 0.989 99 D CA 0.937 54.960 54.000 0.039 0.000 0.827 99 D CB -0.022 40.806 40.800 0.048 0.000 0.966 99 D HN -0.027 nan 8.370 nan 0.000 0.456 100 V N 0.399 120.326 119.914 0.023 0.000 2.295 100 V HA -0.213 3.907 4.120 0.000 0.000 0.246 100 V C 2.471 178.557 176.094 -0.014 0.000 1.049 100 V CA 1.938 64.248 62.300 0.016 0.000 1.024 100 V CB -0.497 31.332 31.823 0.010 0.000 0.648 100 V HN 0.242 nan 8.190 nan 0.000 0.447 101 K N -0.329 120.042 120.400 -0.048 0.000 2.057 101 K HA -0.236 4.084 4.320 0.000 0.000 0.207 101 K C 2.315 178.991 176.600 0.126 0.000 1.049 101 K CA 1.472 57.771 56.287 0.019 0.000 0.931 101 K CB -0.281 32.216 32.500 -0.006 0.000 0.714 101 K HN 0.386 nan 8.250 nan 0.000 0.440 102 Q N 1.595 121.440 119.800 0.074 0.000 2.050 102 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 102 Q C 2.005 178.038 176.000 0.054 0.000 0.980 102 Q CA 1.591 57.436 55.803 0.070 0.000 0.840 102 Q CB 0.047 28.802 28.738 0.028 0.000 0.898 102 Q HN 0.290 nan 8.270 nan 0.000 0.424 103 R N -0.231 120.280 120.500 0.019 0.000 2.075 103 R HA -0.040 4.300 4.340 0.000 0.000 0.232 103 R C 2.415 178.675 176.300 -0.065 0.000 1.126 103 R CA 1.082 57.167 56.100 -0.026 0.000 0.963 103 R CB -0.383 29.916 30.300 -0.002 0.000 0.858 103 R HN 0.294 nan 8.270 nan 0.000 0.435 104 A N 0.353 123.145 122.820 -0.047 0.000 1.902 104 A HA -0.190 4.130 4.320 0.000 0.000 0.217 104 A C 1.831 179.329 177.584 -0.143 0.000 1.181 104 A CA 1.093 53.060 52.037 -0.118 0.000 0.623 104 A CB -0.886 18.029 19.000 -0.142 0.000 0.818 104 A HN 0.476 nan 8.150 nan 0.000 0.443 105 W N -0.077 121.145 121.300 -0.129 0.000 2.363 105 W HA -0.176 4.484 4.660 0.000 0.000 0.296 105 W C 2.665 179.062 176.519 -0.202 0.000 1.212 105 W CA 1.606 58.870 57.345 -0.135 0.000 1.260 105 W CB -0.013 29.384 29.460 -0.105 0.000 1.131 105 W HN 0.557 nan 8.180 nan 0.000 0.530 106 Q N -0.567 119.228 119.800 -0.008 0.000 2.084 106 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 106 Q C 1.846 177.466 176.000 -0.633 0.000 0.978 106 Q CA 2.302 57.950 55.803 -0.257 0.000 0.844 106 Q CB -0.353 28.202 28.738 -0.305 0.000 0.898 106 Q HN 0.082 nan 8.270 nan 0.000 0.426 107 T N 1.083 115.298 114.554 -0.566 0.000 2.857 107 T HA -0.022 4.328 4.350 0.000 0.000 0.266 107 T C 1.766 176.308 174.700 -0.263 0.000 1.048 107 T CA 0.827 62.573 62.100 -0.590 0.000 1.139 107 T CB -0.085 68.555 68.868 -0.379 0.000 0.874 107 T HN 0.226 nan 8.240 nan 0.000 0.455 108 L N 0.574 121.676 121.223 -0.202 0.000 2.083 108 L HA -0.103 4.237 4.340 0.000 0.000 0.209 108 L C 2.601 179.464 176.870 -0.011 0.000 1.083 108 L CA 1.361 56.111 54.840 -0.151 0.000 0.752 108 L CB -0.387 41.451 42.059 -0.367 0.000 0.899 108 L HN 0.202 nan 8.230 nan 0.000 0.433 109 K N -1.078 119.358 120.400 0.061 0.000 2.097 109 K HA -0.182 4.138 4.320 0.000 0.000 0.205 109 K C 1.964 178.711 176.600 0.245 0.000 1.050 109 K CA 1.293 57.668 56.287 0.147 0.000 0.938 109 K CB -0.181 32.413 32.500 0.157 0.000 0.718 109 K HN 0.269 nan 8.250 nan 0.000 0.442 110 W N 1.993 123.301 121.300 0.013 0.000 2.388 110 W HA -0.080 4.580 4.660 0.000 0.000 0.294 110 W C 1.992 178.516 176.519 0.008 0.000 1.212 110 W CA 0.562 57.908 57.345 0.002 0.000 1.271 110 W CB -0.861 28.593 29.460 -0.011 0.000 1.126 110 W HN 0.206 nan 8.180 nan 0.000 0.535 111 Q N -0.185 119.751 119.800 0.226 0.000 2.079 111 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 111 Q C 2.175 178.257 176.000 0.137 0.000 0.974 111 Q CA 1.599 57.489 55.803 0.145 0.000 0.840 111 Q CB -0.568 28.214 28.738 0.073 0.000 0.898 111 Q HN 0.278 nan 8.270 nan 0.000 0.430 112 I N 0.735 121.377 120.570 0.121 0.000 2.226 112 I HA -0.270 3.900 4.170 0.000 0.000 0.245 112 I C 2.391 178.579 176.117 0.118 0.000 1.100 112 I CA 0.981 62.351 61.300 0.117 0.000 1.374 112 I CB -0.393 37.656 38.000 0.081 0.000 1.057 112 I HN 0.149 nan 8.210 nan 0.000 0.413 113 A N 0.616 123.506 122.820 0.117 0.000 2.019 113 A HA -0.148 4.172 4.320 0.000 0.000 0.219 113 A C 1.615 179.258 177.584 0.099 0.000 1.164 113 A CA 1.538 53.631 52.037 0.092 0.000 0.644 113 A CB -0.480 18.568 19.000 0.080 0.000 0.805 113 A HN 0.424 nan 8.150 nan 0.000 0.449 114 N N -0.430 118.350 118.700 0.133 0.000 2.295 114 N HA 0.233 4.973 4.740 0.000 0.000 0.221 114 N C 0.947 176.618 175.510 0.269 0.000 1.129 114 N CA 0.785 53.934 53.050 0.164 0.000 0.836 114 N CB 0.219 38.787 38.487 0.135 0.000 1.040 114 N HN 0.553 nan 8.380 nan 0.000 0.494 115 G N 0.858 109.782 108.800 0.208 0.000 2.203 115 G HA2 -0.293 3.667 3.960 0.000 0.000 0.263 115 G HA3 -0.293 3.667 3.960 0.000 0.000 0.263 115 G C 0.017 175.055 174.900 0.229 0.000 1.012 115 G CA -0.073 45.142 45.100 0.192 0.000 0.749 115 G HN 0.402 nan 8.290 nan 0.000 0.512 116 I N 0.168 120.875 120.570 0.228 0.000 2.312 116 I HA 0.250 4.420 4.170 0.000 0.000 0.291 116 I C 1.222 177.408 176.117 0.115 0.000 1.031 116 I CA -0.198 61.230 61.300 0.213 0.000 1.293 116 I CB 1.364 39.473 38.000 0.181 0.000 1.403 116 I HN 0.150 nan 8.210 nan 0.000 0.484 117 Q N 4.093 123.934 119.800 0.069 0.000 2.217 117 Q HA 0.213 4.553 4.340 0.000 0.000 0.217 117 Q C -0.685 175.085 176.000 -0.384 0.000 0.844 117 Q CA 0.086 55.816 55.803 -0.122 0.000 0.957 117 Q CB 0.699 29.331 28.738 -0.176 0.000 1.127 117 Q HN 0.651 nan 8.270 nan 0.000 0.503 118 H N -0.524 118.595 119.070 0.082 0.000 2.840 118 H HA 0.483 5.039 4.556 0.000 0.000 0.340 118 H C -1.348 173.985 175.328 0.008 0.000 1.004 118 H CA -0.603 55.467 56.048 0.036 0.000 1.288 118 H CB 1.879 31.663 29.762 0.036 0.000 1.607 118 H HN -0.176 nan 8.280 nan 0.000 0.522 119 V N 3.043 122.992 119.914 0.058 0.000 2.760 119 V HA 0.426 4.546 4.120 0.000 0.000 0.309 119 V C -0.518 175.538 176.094 -0.062 0.000 1.077 119 V CA -0.930 61.366 62.300 -0.006 0.000 0.910 119 V CB 2.242 34.039 31.823 -0.044 0.000 1.008 119 V HN 0.697 nan 8.190 nan 0.000 0.424 120 R N 2.043 122.483 120.500 -0.100 0.000 2.337 120 R HA 0.608 4.948 4.340 0.000 0.000 0.319 120 R C -0.699 175.447 176.300 -0.256 0.000 0.954 120 R CA -0.114 55.871 56.100 -0.190 0.000 0.840 120 R CB 1.527 31.697 30.300 -0.217 0.000 1.164 120 R HN 0.783 nan 8.270 nan 0.000 0.472 121 T N 2.646 117.033 114.554 -0.279 0.000 2.824 121 T HA 0.319 4.669 4.350 0.000 0.000 0.280 121 T C -0.844 173.607 174.700 -0.414 0.000 0.995 121 T CA -0.493 61.430 62.100 -0.295 0.000 1.009 121 T CB 0.513 69.260 68.868 -0.201 0.000 0.955 121 T HN 0.662 nan 8.240 nan 0.000 0.452 122 H N 1.518 120.263 119.070 -0.541 0.000 2.511 122 H HA 0.632 5.188 4.556 0.000 0.000 0.346 122 H C -0.318 174.878 175.328 -0.221 0.000 1.128 122 H CA -0.248 55.516 56.048 -0.474 0.000 1.342 122 H CB 1.251 30.480 29.762 -0.887 0.000 1.470 122 H HN 0.314 nan 8.280 nan 0.000 0.546 123 V N 2.256 122.219 119.914 0.081 0.000 2.623 123 V HA 0.061 4.181 4.120 0.000 0.000 0.304 123 V C -0.471 175.750 176.094 0.212 0.000 1.054 123 V CA -1.031 61.341 62.300 0.120 0.000 0.882 123 V CB 1.868 33.714 31.823 0.038 0.000 1.002 123 V HN 0.796 nan 8.190 nan 0.000 0.424 124 D N 3.564 124.113 120.400 0.249 0.000 2.412 124 D HA 0.089 4.729 4.640 0.000 0.000 0.257 124 D C 0.725 177.065 176.300 0.066 0.000 1.217 124 D CA 0.247 54.344 54.000 0.162 0.000 0.897 124 D CB 1.580 42.597 40.800 0.363 0.000 1.132 124 D HN 0.487 nan 8.370 nan 0.000 0.493 125 V N 1.266 121.151 119.914 -0.049 0.000 3.121 125 V HA 0.288 4.408 4.120 0.000 0.000 0.344 125 V C 0.489 176.503 176.094 -0.133 0.000 1.390 125 V CA -0.474 61.794 62.300 -0.054 0.000 1.177 125 V CB -0.067 31.733 31.823 -0.037 0.000 1.163 125 V HN 0.321 nan 8.190 nan 0.000 0.484 126 S N 2.867 118.407 115.700 -0.267 0.000 3.700 126 S HA 0.466 4.936 4.470 0.000 0.000 0.192 126 S C -0.382 174.014 174.600 -0.341 0.000 1.430 126 S CA -0.023 57.822 58.200 -0.590 0.000 0.999 126 S CB -0.458 62.144 63.200 -0.997 0.000 1.411 126 S HN 0.803 nan 8.310 nan 0.000 0.491 127 D N 0.526 120.894 120.400 -0.053 0.000 2.548 127 D HA 0.318 4.958 4.640 0.000 0.000 0.214 127 D C 0.515 176.859 176.300 0.074 0.000 1.345 127 D CA -0.506 53.519 54.000 0.042 0.000 0.945 127 D CB 0.628 41.433 40.800 0.008 0.000 1.499 127 D HN 0.162 nan 8.370 nan 0.000 0.579 128 A N 2.499 125.384 122.820 0.108 0.000 2.032 128 A HA -0.146 4.174 4.320 0.000 0.000 0.221 128 A C 1.865 179.475 177.584 0.044 0.000 1.165 128 A CA 2.435 54.516 52.037 0.073 0.000 0.645 128 A CB -0.653 18.383 19.000 0.059 0.000 0.807 128 A HN 0.674 nan 8.150 nan 0.000 0.453 129 T N -3.194 111.383 114.554 0.039 0.000 3.067 129 T HA 0.220 4.570 4.350 0.000 0.000 0.261 129 T C 0.809 175.532 174.700 0.037 0.000 1.110 129 T CA 0.541 62.660 62.100 0.031 0.000 1.113 129 T CB -0.669 68.215 68.868 0.027 0.000 0.917 129 T HN 0.659 nan 8.240 nan 0.000 0.499 130 L N 1.407 122.654 121.223 0.040 0.000 3.781 130 L HA -0.254 4.086 4.340 0.000 0.000 0.426 130 L C 1.543 178.450 176.870 0.063 0.000 1.197 130 L CA 0.393 55.260 54.840 0.044 0.000 0.907 130 L CB -2.625 39.453 42.059 0.031 0.000 1.812 130 L HN 0.366 nan 8.230 nan 0.000 0.956 131 T N -0.614 113.982 114.554 0.070 0.000 2.652 131 T HA -0.253 4.097 4.350 0.000 0.000 0.267 131 T C 1.920 176.685 174.700 0.110 0.000 1.039 131 T CA 1.930 64.087 62.100 0.096 0.000 1.153 131 T CB -0.044 68.873 68.868 0.081 0.000 0.863 131 T HN 0.680 nan 8.240 nan 0.000 0.428 132 A N 0.992 123.876 122.820 0.107 0.000 1.930 132 A HA 0.019 4.339 4.320 0.000 0.000 0.217 132 A C 2.253 179.875 177.584 0.064 0.000 1.175 132 A CA 1.258 53.356 52.037 0.102 0.000 0.627 132 A CB -0.767 18.336 19.000 0.171 0.000 0.815 132 A HN 0.413 nan 8.150 nan 0.000 0.443 133 L N -0.094 121.167 121.223 0.063 0.000 2.046 133 L HA -0.141 4.199 4.340 0.000 0.000 0.208 133 L C 2.192 179.085 176.870 0.039 0.000 1.077 133 L CA 2.265 57.126 54.840 0.035 0.000 0.747 133 L CB -0.465 41.609 42.059 0.025 0.000 0.896 133 L HN 0.330 nan 8.230 nan 0.000 0.432 134 K N -0.543 119.901 120.400 0.074 0.000 2.057 134 K HA -0.097 4.223 4.320 0.000 0.000 0.207 134 K C 2.091 178.775 176.600 0.140 0.000 1.049 134 K CA 1.273 57.628 56.287 0.114 0.000 0.931 134 K CB -0.386 32.204 32.500 0.149 0.000 0.714 134 K HN 0.495 nan 8.250 nan 0.000 0.440 135 A N 1.130 123.992 122.820 0.069 0.000 1.873 135 A HA -0.181 4.139 4.320 0.000 0.000 0.215 135 A C 2.116 179.646 177.584 -0.091 0.000 1.186 135 A CA 1.448 53.378 52.037 -0.178 0.000 0.616 135 A CB -0.384 18.442 19.000 -0.290 0.000 0.823 135 A HN 0.181 nan 8.150 nan 0.000 0.442 136 M N -0.309 119.261 119.600 -0.049 0.000 2.213 136 M HA 0.016 4.496 4.480 0.000 0.000 0.263 136 M C 1.789 178.060 176.300 -0.049 0.000 1.062 136 M CA 1.225 56.487 55.300 -0.063 0.000 1.105 136 M CB -0.688 31.878 32.600 -0.057 0.000 1.385 136 M HN 0.380 nan 8.290 nan 0.000 0.417 137 L N -0.882 120.332 121.223 -0.014 0.000 2.141 137 L HA -0.209 4.131 4.340 0.000 0.000 0.209 137 L C 2.134 179.013 176.870 0.016 0.000 1.094 137 L CA 1.235 56.073 54.840 -0.004 0.000 0.763 137 L CB -0.582 41.485 42.059 0.013 0.000 0.908 137 L HN 0.359 nan 8.230 nan 0.000 0.437 138 E N -0.647 119.578 120.200 0.041 0.000 2.076 138 E HA -0.143 4.207 4.350 0.000 0.000 0.190 138 E C 2.294 178.936 176.600 0.069 0.000 0.979 138 E CA 0.947 57.392 56.400 0.076 0.000 0.807 138 E CB 0.001 29.777 29.700 0.126 0.000 0.761 138 E HN 0.229 nan 8.360 nan 0.000 0.454 139 V N 2.143 122.065 119.914 0.013 0.000 2.392 139 V HA -0.307 3.813 4.120 0.000 0.000 0.249 139 V C 2.423 178.454 176.094 -0.105 0.000 1.059 139 V CA 1.987 64.251 62.300 -0.060 0.000 1.051 139 V CB -0.483 31.210 31.823 -0.216 0.000 0.658 139 V HN 0.234 nan 8.190 nan 0.000 0.455 140 K N -0.162 120.189 120.400 -0.082 0.000 2.063 140 K HA -0.268 4.052 4.320 0.000 0.000 0.208 140 K C 2.220 178.808 176.600 -0.021 0.000 1.048 140 K CA 1.970 58.212 56.287 -0.075 0.000 0.928 140 K CB -0.152 32.312 32.500 -0.061 0.000 0.713 140 K HN 0.552 nan 8.250 nan 0.000 0.442 141 Q N 0.177 119.989 119.800 0.020 0.000 2.079 141 Q HA -0.152 4.188 4.340 0.000 0.000 0.200 141 Q C 1.985 178.050 176.000 0.108 0.000 0.974 141 Q CA 1.683 57.516 55.803 0.049 0.000 0.840 141 Q CB 0.033 28.805 28.738 0.057 0.000 0.898 141 Q HN 0.448 nan 8.270 nan 0.000 0.430 142 E N 0.021 120.331 120.200 0.184 0.000 2.110 142 E HA -0.146 4.204 4.350 0.000 0.000 0.193 142 E C 1.825 178.744 176.600 0.532 0.000 0.988 142 E CA 1.102 57.727 56.400 0.374 0.000 0.804 142 E CB 0.044 30.079 29.700 0.558 0.000 0.745 142 E HN 0.082 nan 8.360 nan 0.000 0.458 143 V N 0.461 120.543 119.914 0.280 0.000 3.541 143 V HA 0.082 4.202 4.120 0.000 0.000 0.267 143 V C 1.854 178.088 176.094 0.234 0.000 1.213 143 V CA 0.886 63.350 62.300 0.273 0.000 1.149 143 V CB -0.110 31.502 31.823 -0.351 0.000 0.822 143 V HN 0.275 nan 8.190 nan 0.000 0.462 144 A N 1.254 124.121 122.820 0.079 0.000 1.997 144 A HA -0.152 4.168 4.320 0.000 0.000 0.221 144 A C 0.324 177.812 177.584 -0.161 0.000 1.172 144 A CA 2.277 54.293 52.037 -0.035 0.000 0.645 144 A CB -1.761 17.215 19.000 -0.041 0.000 0.813 144 A HN 0.602 nan 8.150 nan 0.000 0.454 145 P HA -0.100 nan 4.420 nan 0.000 0.225 145 P C 0.946 177.745 177.300 -0.836 0.000 1.148 145 P CA 0.907 63.525 63.100 -0.803 0.000 0.779 145 P CB 0.029 30.834 31.700 -1.492 0.000 0.780 146 W N -1.883 119.428 121.300 0.017 0.000 2.968 146 W HA 0.399 5.059 4.660 0.000 0.000 0.253 146 W C 0.570 177.054 176.519 -0.058 0.000 1.150 146 W CA 0.098 57.445 57.345 0.003 0.000 1.463 146 W CB 0.685 30.179 29.460 0.057 0.000 0.906 146 W HN -0.211 nan 8.180 nan 0.000 0.650 147 I N 0.919 121.555 120.570 0.111 0.000 2.619 147 I HA 0.128 4.298 4.170 0.000 0.000 0.292 147 I C -1.372 174.700 176.117 -0.074 0.000 1.100 147 I CA -0.582 60.704 61.300 -0.024 0.000 1.043 147 I CB 2.641 40.629 38.000 -0.020 0.000 1.239 147 I HN -0.420 nan 8.210 nan 0.000 0.420 148 D N 5.884 126.208 120.400 -0.127 0.000 2.380 148 D HA 0.357 4.997 4.640 0.000 0.000 0.230 148 D C -0.701 175.580 176.300 -0.032 0.000 1.154 148 D CA -0.184 53.783 54.000 -0.054 0.000 0.859 148 D CB 1.112 41.924 40.800 0.021 0.000 1.045 148 D HN 0.104 nan 8.370 nan 0.000 0.495 149 L N 2.787 123.976 121.223 -0.057 0.000 2.264 149 L HA 0.300 4.640 4.340 0.000 0.000 0.289 149 L C -0.604 176.217 176.870 -0.081 0.000 1.044 149 L CA -0.181 54.611 54.840 -0.081 0.000 0.807 149 L CB 1.025 43.012 42.059 -0.120 0.000 1.192 149 L HN 0.323 nan 8.230 nan 0.000 0.425 150 Q N 5.015 124.757 119.800 -0.097 0.000 2.245 150 Q HA 0.555 4.895 4.340 0.000 0.000 0.256 150 Q C -1.105 174.795 176.000 -0.167 0.000 0.942 150 Q CA -0.479 55.252 55.803 -0.121 0.000 0.896 150 Q CB 2.446 31.106 28.738 -0.130 0.000 1.272 150 Q HN 0.609 nan 8.270 nan 0.000 0.442 151 I N 2.193 122.666 120.570 -0.161 0.000 2.378 151 I HA 0.303 4.473 4.170 0.000 0.000 0.291 151 I C -0.706 175.286 176.117 -0.209 0.000 0.992 151 I CA -0.927 60.266 61.300 -0.179 0.000 1.154 151 I CB 1.801 39.727 38.000 -0.122 0.000 1.315 151 I HN 0.251 nan 8.210 nan 0.000 0.448 152 V N 5.727 125.466 119.914 -0.291 0.000 2.394 152 V HA 0.426 4.546 4.120 0.000 0.000 0.282 152 V C 0.579 176.604 176.094 -0.115 0.000 1.031 152 V CA -0.728 61.398 62.300 -0.289 0.000 0.881 152 V CB 1.458 32.909 31.823 -0.620 0.000 0.982 152 V HN 0.828 nan 8.190 nan 0.000 0.451 153 A N 5.738 128.522 122.820 -0.059 0.000 2.457 153 A HA 0.488 4.808 4.320 0.000 0.000 0.298 153 A C -0.615 177.032 177.584 0.104 0.000 1.288 153 A CA -0.015 52.022 52.037 -0.000 0.000 0.956 153 A CB -0.542 18.430 19.000 -0.046 0.000 1.135 153 A HN 0.713 nan 8.150 nan 0.000 0.535 154 F N 7.055 126.980 119.950 -0.041 0.000 2.332 154 F HA 0.502 5.029 4.527 0.000 0.000 0.368 154 F C -2.261 173.497 175.800 -0.070 0.000 1.110 154 F CA -3.265 54.722 58.000 -0.023 0.000 1.087 154 F CB 1.867 40.882 39.000 0.024 0.000 1.235 154 F HN 0.360 nan 8.300 nan 0.000 0.470 155 P HA 0.019 nan 4.420 nan 0.000 0.237 155 P C 0.263 177.100 177.300 -0.771 0.000 1.788 155 P CA 0.130 62.973 63.100 -0.428 0.000 1.061 155 P CB 0.955 32.532 31.700 -0.204 0.000 1.967 156 Q N 2.865 121.969 119.800 -1.161 0.000 2.173 156 Q HA -0.216 4.124 4.340 0.000 0.000 0.208 156 Q C 1.187 176.800 176.000 -0.646 0.000 0.989 156 Q CA 1.942 57.009 55.803 -1.225 0.000 0.872 156 Q CB -0.318 27.968 28.738 -0.753 0.000 0.909 156 Q HN 0.443 nan 8.270 nan 0.000 0.420 157 E N -0.760 119.187 120.200 -0.421 0.000 2.419 157 E HA 0.321 4.671 4.350 0.000 0.000 0.190 157 E C 0.038 176.699 176.600 0.101 0.000 1.040 157 E CA 0.199 56.571 56.400 -0.045 0.000 0.900 157 E CB 0.438 30.074 29.700 -0.106 0.000 1.054 157 E HN 0.418 nan 8.360 nan 0.000 0.462 158 G N 0.858 109.628 108.800 -0.049 0.000 2.629 158 G HA2 -0.205 3.755 3.960 0.000 0.000 0.686 158 G HA3 -0.205 3.755 3.960 0.000 0.000 0.686 158 G C 0.172 175.032 174.900 -0.067 0.000 1.232 158 G CA -0.702 44.378 45.100 -0.033 0.000 0.803 158 G HN 0.122 nan 8.290 nan 0.000 0.638 159 I N 0.295 120.819 120.570 -0.076 0.000 2.512 159 I HA 0.123 4.293 4.170 0.000 0.000 0.247 159 I C 2.465 178.521 176.117 -0.101 0.000 1.094 159 I CA 0.686 61.947 61.300 -0.064 0.000 1.427 159 I CB -0.159 37.810 38.000 -0.051 0.000 1.149 159 I HN 0.417 nan 8.210 nan 0.000 0.438 160 L N -0.460 120.651 121.223 -0.187 0.000 2.477 160 L HA 0.086 4.426 4.340 0.000 0.000 0.220 160 L C 1.790 178.427 176.870 -0.388 0.000 1.106 160 L CA 0.446 55.073 54.840 -0.355 0.000 0.851 160 L CB -0.134 41.546 42.059 -0.632 0.000 0.994 160 L HN 0.079 nan 8.230 nan 0.000 0.462 161 S N -1.391 114.103 115.700 -0.343 0.000 2.556 161 S HA 0.097 4.567 4.470 0.000 0.000 0.216 161 S C -0.192 174.218 174.600 -0.318 0.000 0.970 161 S CA -0.140 57.678 58.200 -0.636 0.000 0.912 161 S CB -0.051 62.495 63.200 -1.088 0.000 0.790 161 S HN 0.275 nan 8.310 nan 0.000 0.504 162 Y N 1.958 122.121 120.300 -0.229 0.000 2.462 162 Y HA 0.447 4.997 4.550 0.000 0.000 0.346 162 Y C -3.039 172.815 175.900 -0.077 0.000 0.976 162 Y CA -2.609 55.425 58.100 -0.109 0.000 1.044 162 Y CB 1.207 39.620 38.460 -0.079 0.000 1.230 162 Y HN -0.082 nan 8.280 nan 0.000 0.455 163 P HA 0.025 nan 4.420 nan 0.000 0.260 163 P C -0.750 176.435 177.300 -0.191 0.000 1.185 163 P CA 0.898 63.780 63.100 -0.364 0.000 0.763 163 P CB 0.283 31.717 31.700 -0.443 0.000 0.776 164 N N 1.849 120.505 118.700 -0.074 0.000 2.714 164 N HA -0.168 4.572 4.740 0.000 0.000 0.250 164 N C 1.377 176.923 175.510 0.060 0.000 1.117 164 N CA 1.283 54.328 53.050 -0.007 0.000 0.719 164 N CB -1.612 36.872 38.487 -0.005 0.000 1.081 164 N HN 0.637 nan 8.380 nan 0.000 0.557 165 G N 0.605 109.461 108.800 0.093 0.000 2.446 165 G HA2 -0.301 3.659 3.960 0.000 0.000 0.217 165 G HA3 -0.301 3.659 3.960 0.000 0.000 0.217 165 G C 1.211 176.130 174.900 0.033 0.000 1.168 165 G CA 1.340 46.514 45.100 0.122 0.000 0.771 165 G HN 0.587 nan 8.290 nan 0.000 0.551 166 E N 0.344 120.546 120.200 0.004 0.000 2.106 166 E HA 0.012 4.362 4.350 0.000 0.000 0.192 166 E C 2.803 179.408 176.600 0.008 0.000 0.984 166 E CA 0.850 57.250 56.400 -0.001 0.000 0.806 166 E CB -0.216 29.480 29.700 -0.007 0.000 0.750 166 E HN 0.342 nan 8.360 nan 0.000 0.458 167 A N 1.057 123.884 122.820 0.011 0.000 1.877 167 A HA -0.163 4.157 4.320 0.000 0.000 0.216 167 A C 2.182 179.771 177.584 0.009 0.000 1.186 167 A CA 1.164 53.210 52.037 0.014 0.000 0.620 167 A CB -0.684 18.324 19.000 0.013 0.000 0.822 167 A HN 0.303 nan 8.150 nan 0.000 0.443 168 L N -1.099 120.135 121.223 0.019 0.000 2.083 168 L HA -0.158 4.182 4.340 0.000 0.000 0.209 168 L C 2.535 179.395 176.870 -0.017 0.000 1.083 168 L CA 0.998 55.846 54.840 0.013 0.000 0.752 168 L CB -0.487 41.598 42.059 0.043 0.000 0.899 168 L HN 0.464 nan 8.230 nan 0.000 0.433 169 L N 0.234 121.444 121.223 -0.022 0.000 2.046 169 L HA -0.230 4.110 4.340 0.000 0.000 0.208 169 L C 2.439 179.265 176.870 -0.074 0.000 1.077 169 L CA 1.895 56.709 54.840 -0.043 0.000 0.747 169 L CB -0.515 41.525 42.059 -0.031 0.000 0.896 169 L HN 0.272 nan 8.230 nan 0.000 0.432 170 E N -0.788 119.377 120.200 -0.059 0.000 2.106 170 E HA -0.276 4.074 4.350 0.000 0.000 0.192 170 E C 2.118 178.630 176.600 -0.146 0.000 0.984 170 E CA 1.130 57.467 56.400 -0.105 0.000 0.806 170 E CB -0.144 29.556 29.700 0.001 0.000 0.750 170 E HN 0.674 nan 8.360 nan 0.000 0.458 171 E N -0.073 120.083 120.200 -0.074 0.000 2.110 171 E HA -0.215 4.135 4.350 0.000 0.000 0.193 171 E C 1.906 178.452 176.600 -0.089 0.000 0.988 171 E CA 1.002 57.366 56.400 -0.061 0.000 0.804 171 E CB -0.147 29.539 29.700 -0.023 0.000 0.745 171 E HN 0.342 nan 8.360 nan 0.000 0.458 172 A N 1.028 123.794 122.820 -0.090 0.000 1.933 172 A HA -0.155 4.165 4.320 0.000 0.000 0.218 172 A C 2.180 179.677 177.584 -0.144 0.000 1.175 172 A CA 1.180 53.164 52.037 -0.090 0.000 0.628 172 A CB -0.584 18.374 19.000 -0.070 0.000 0.814 172 A HN 0.315 nan 8.150 nan 0.000 0.444 173 L N -1.348 119.731 121.223 -0.240 0.000 2.109 173 L HA -0.127 4.213 4.340 0.000 0.000 0.207 173 L C 2.771 179.420 176.870 -0.369 0.000 1.086 173 L CA 1.176 55.795 54.840 -0.367 0.000 0.760 173 L CB -0.489 41.180 42.059 -0.649 0.000 0.910 173 L HN 0.335 nan 8.230 nan 0.000 0.437 174 R N 0.106 120.405 120.500 -0.335 0.000 2.148 174 R HA -0.080 4.261 4.340 0.000 0.000 0.227 174 R C 2.081 178.339 176.300 -0.070 0.000 1.103 174 R CA 0.950 56.958 56.100 -0.154 0.000 0.983 174 R CB -0.207 30.057 30.300 -0.061 0.000 0.874 174 R HN 0.357 nan 8.270 nan 0.000 0.451 175 L N -0.993 120.184 121.223 -0.077 0.000 2.492 175 L HA 0.108 4.448 4.340 0.000 0.000 0.223 175 L C 1.222 178.068 176.870 -0.040 0.000 1.132 175 L CA 0.670 55.485 54.840 -0.040 0.000 0.850 175 L CB 0.357 42.398 42.059 -0.030 0.000 0.966 175 L HN 0.483 nan 8.230 nan 0.000 0.454 176 G N -0.916 107.845 108.800 -0.065 0.000 2.227 176 G HA2 -0.143 3.817 3.960 0.000 0.000 0.168 176 G HA3 -0.143 3.817 3.960 0.000 0.000 0.168 176 G C 0.355 175.213 174.900 -0.069 0.000 1.006 176 G CA -0.262 44.806 45.100 -0.053 0.000 0.684 176 G HN 0.351 nan 8.290 nan 0.000 0.489 177 A N 0.667 123.433 122.820 -0.091 0.000 2.540 177 A HA 0.472 4.792 4.320 0.000 0.000 0.239 177 A C 1.203 178.727 177.584 -0.101 0.000 1.061 177 A CA 1.015 52.993 52.037 -0.097 0.000 0.758 177 A CB 0.248 19.186 19.000 -0.104 0.000 0.991 177 A HN 0.247 nan 8.150 nan 0.000 0.502 178 D N 0.635 120.974 120.400 -0.102 0.000 2.289 178 D HA 0.063 4.703 4.640 0.000 0.000 0.207 178 D C 0.140 176.374 176.300 -0.110 0.000 0.966 178 D CA 1.191 55.133 54.000 -0.096 0.000 0.868 178 D CB 0.153 40.894 40.800 -0.098 0.000 0.943 178 D HN 0.275 nan 8.370 nan 0.000 0.514 179 V N 1.190 121.022 119.914 -0.136 0.000 2.789 179 V HA 0.267 4.387 4.120 0.000 0.000 0.311 179 V C -0.009 176.006 176.094 -0.131 0.000 1.073 179 V CA -1.008 61.202 62.300 -0.149 0.000 0.921 179 V CB 2.754 34.453 31.823 -0.206 0.000 1.009 179 V HN -0.269 nan 8.190 nan 0.000 0.426 180 V N 2.736 122.578 119.914 -0.119 0.000 2.432 180 V HA 0.763 4.883 4.120 0.000 0.000 0.275 180 V C 0.844 176.908 176.094 -0.050 0.000 1.043 180 V CA 0.098 62.346 62.300 -0.086 0.000 0.925 180 V CB 1.133 32.899 31.823 -0.095 0.000 0.985 180 V HN 1.037 nan 8.190 nan 0.000 0.466 181 G N 2.497 111.316 108.800 0.031 0.000 2.552 181 G HA2 0.904 4.864 3.960 0.000 0.000 0.324 181 G HA3 0.904 4.864 3.960 0.000 0.000 0.324 181 G C -0.701 174.294 174.900 0.158 0.000 1.217 181 G CA -0.145 45.048 45.100 0.155 0.000 0.989 181 G HN 1.254 nan 8.290 nan 0.000 0.490 182 A N -0.936 122.030 122.820 0.244 0.000 2.566 182 A HA 0.704 5.024 4.320 0.000 0.000 0.290 182 A C -1.386 176.337 177.584 0.233 0.000 1.071 182 A CA -0.419 51.715 52.037 0.162 0.000 0.658 182 A CB 1.006 20.069 19.000 0.104 0.000 1.285 182 A HN 1.451 nan 8.150 nan 0.000 0.427 183 I N 1.263 121.889 120.570 0.093 0.000 2.878 183 I HA 0.287 4.457 4.170 0.000 0.000 0.286 183 I C -2.015 174.003 176.117 -0.164 0.000 1.593 183 I CA -1.701 59.620 61.300 0.035 0.000 0.806 183 I CB 1.972 39.960 38.000 -0.020 0.000 1.811 183 I HN 0.465 nan 8.210 nan 0.000 0.593 184 P HA -0.236 nan 4.420 nan 0.000 0.216 184 P C 1.246 178.180 177.300 -0.610 0.000 1.150 184 P CA 1.603 64.370 63.100 -0.555 0.000 0.843 184 P CB -0.317 30.830 31.700 -0.922 0.000 0.787 185 H N -2.515 116.481 119.070 -0.122 0.000 2.546 185 H HA 0.023 4.579 4.556 0.000 0.000 0.277 185 H C 1.469 176.987 175.328 0.317 0.000 1.004 185 H CA 0.350 56.555 56.048 0.261 0.000 1.231 185 H CB -1.055 28.954 29.762 0.412 0.000 1.382 185 H HN 0.132 nan 8.280 nan 0.000 0.580 186 F N 2.179 121.928 119.950 -0.336 0.000 2.746 186 F HA 0.176 4.703 4.527 0.000 0.000 0.297 186 F C 0.737 176.533 175.800 -0.006 0.000 1.113 186 F CA -0.506 57.440 58.000 -0.091 0.000 1.367 186 F CB 0.298 39.192 39.000 -0.176 0.000 1.111 186 F HN -0.094 nan 8.300 nan 0.000 0.590 187 E N 0.420 120.608 120.200 -0.020 0.000 2.404 187 E HA -0.069 4.281 4.350 0.000 0.000 0.261 187 E C 1.110 177.755 176.600 0.076 0.000 1.074 187 E CA -0.047 56.335 56.400 -0.030 0.000 0.917 187 E CB 0.270 29.994 29.700 0.039 0.000 0.965 187 E HN 0.094 nan 8.360 nan 0.000 0.433 188 F N 0.353 120.322 119.950 0.032 0.000 2.154 188 F HA -0.155 4.372 4.527 0.000 0.000 0.301 188 F C 1.768 177.476 175.800 -0.153 0.000 1.087 188 F CA 1.188 59.132 58.000 -0.093 0.000 1.274 188 F CB -0.811 38.128 39.000 -0.101 0.000 1.009 188 F HN 0.325 nan 8.300 nan 0.000 0.485 189 T N -3.943 110.612 114.554 0.002 0.000 2.883 189 T HA 0.382 4.732 4.350 0.000 0.000 0.296 189 T C 0.884 175.658 174.700 0.123 0.000 1.117 189 T CA -0.902 61.176 62.100 -0.037 0.000 1.006 189 T CB 2.524 71.245 68.868 -0.244 0.000 1.191 189 T HN 0.025 nan 8.240 nan 0.000 0.508 190 R N 0.184 120.793 120.500 0.181 0.000 2.105 190 R HA -0.134 4.206 4.340 0.000 0.000 0.239 190 R C 1.619 178.119 176.300 0.333 0.000 1.135 190 R CA 1.963 58.273 56.100 0.350 0.000 0.967 190 R CB -0.295 30.122 30.300 0.195 0.000 0.861 190 R HN 0.758 nan 8.270 nan 0.000 0.442 191 E N -0.492 119.825 120.200 0.195 0.000 2.077 191 E HA -0.178 4.173 4.350 0.000 0.000 0.193 191 E C 1.713 178.507 176.600 0.322 0.000 0.989 191 E CA 1.208 57.738 56.400 0.216 0.000 0.800 191 E CB -0.326 29.461 29.700 0.146 0.000 0.746 191 E HN 0.372 nan 8.360 nan 0.000 0.452 192 Y N 0.429 120.796 120.300 0.111 0.000 2.224 192 Y HA -0.027 4.523 4.550 0.000 0.000 0.289 192 Y C 2.412 178.326 175.900 0.024 0.000 1.146 192 Y CA 1.074 59.209 58.100 0.058 0.000 1.182 192 Y CB -1.147 37.327 38.460 0.023 0.000 0.983 192 Y HN 0.123 nan 8.280 nan 0.000 0.524 193 G N -0.509 108.398 108.800 0.178 0.000 2.459 193 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 193 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 193 G C 1.931 176.844 174.900 0.022 0.000 1.183 193 G CA 1.467 46.470 45.100 -0.162 0.000 0.776 193 G HN 0.283 nan 8.290 nan 0.000 0.552 194 V N 0.796 120.901 119.914 0.317 0.000 2.307 194 V HA -0.131 3.989 4.120 0.000 0.000 0.245 194 V C 2.675 178.955 176.094 0.311 0.000 1.045 194 V CA 2.256 64.763 62.300 0.344 0.000 1.024 194 V CB -0.315 31.719 31.823 0.352 0.000 0.651 194 V HN 0.446 nan 8.190 nan 0.000 0.449 195 E N 1.159 121.525 120.200 0.275 0.000 2.110 195 E HA -0.196 4.154 4.350 0.000 0.000 0.193 195 E C 2.338 179.051 176.600 0.188 0.000 0.988 195 E CA 1.673 58.219 56.400 0.242 0.000 0.804 195 E CB -0.431 29.358 29.700 0.149 0.000 0.745 195 E HN 0.721 nan 8.360 nan 0.000 0.458 196 S N -0.249 115.521 115.700 0.117 0.000 2.399 196 S HA -0.144 4.326 4.470 0.000 0.000 0.231 196 S C 2.060 176.729 174.600 0.116 0.000 1.022 196 S CA 1.172 59.412 58.200 0.068 0.000 0.983 196 S CB -0.542 62.660 63.200 0.004 0.000 0.803 196 S HN 0.347 nan 8.310 nan 0.000 0.480 197 L N 0.492 121.799 121.223 0.140 0.000 2.109 197 L HA -0.034 4.306 4.340 0.000 0.000 0.207 197 L C 3.018 180.014 176.870 0.210 0.000 1.086 197 L CA 1.336 56.287 54.840 0.185 0.000 0.760 197 L CB -0.789 41.358 42.059 0.146 0.000 0.910 197 L HN 0.405 nan 8.230 nan 0.000 0.437 198 H N 0.701 119.869 119.070 0.165 0.000 2.353 198 H HA -0.142 4.414 4.556 0.000 0.000 0.300 198 H C 2.202 177.631 175.328 0.170 0.000 1.090 198 H CA 1.438 57.570 56.048 0.139 0.000 1.327 198 H CB 0.110 29.917 29.762 0.075 0.000 1.383 198 H HN 0.313 nan 8.280 nan 0.000 0.508 199 K N -0.148 120.399 120.400 0.245 0.000 2.097 199 K HA -0.080 4.240 4.320 0.000 0.000 0.206 199 K C 2.255 178.945 176.600 0.149 0.000 1.049 199 K CA 1.460 57.844 56.287 0.163 0.000 0.933 199 K CB 0.021 32.581 32.500 0.100 0.000 0.717 199 K HN 0.144 nan 8.250 nan 0.000 0.442 200 T N 0.803 115.450 114.554 0.154 0.000 2.708 200 T HA -0.103 4.248 4.350 0.000 0.000 0.266 200 T C 1.559 176.291 174.700 0.055 0.000 1.037 200 T CA 1.274 63.424 62.100 0.084 0.000 1.146 200 T CB -0.300 68.610 68.868 0.069 0.000 0.865 200 T HN 0.098 nan 8.240 nan 0.000 0.435 201 F N 1.481 121.459 119.950 0.047 0.000 2.134 201 F HA -0.004 4.523 4.527 0.000 0.000 0.299 201 F C 2.647 178.487 175.800 0.068 0.000 1.097 201 F CA 0.890 58.919 58.000 0.048 0.000 1.264 201 F CB -0.516 38.505 39.000 0.035 0.000 1.001 201 F HN 0.117 nan 8.300 nan 0.000 0.479 202 A N 0.052 123.025 122.820 0.255 0.000 1.933 202 A HA -0.156 4.164 4.320 0.000 0.000 0.218 202 A C 2.185 179.851 177.584 0.137 0.000 1.175 202 A CA 1.456 53.598 52.037 0.176 0.000 0.628 202 A CB -1.042 18.050 19.000 0.154 0.000 0.814 202 A HN 0.403 nan 8.150 nan 0.000 0.444 203 L N -0.944 120.362 121.223 0.137 0.000 2.093 203 L HA -0.155 4.185 4.340 0.000 0.000 0.208 203 L C 3.073 180.052 176.870 0.183 0.000 1.085 203 L CA 0.947 55.898 54.840 0.184 0.000 0.755 203 L CB -0.463 41.677 42.059 0.134 0.000 0.904 203 L HN 0.430 nan 8.230 nan 0.000 0.435 204 A N -0.840 122.019 122.820 0.065 0.000 1.933 204 A HA -0.201 4.119 4.320 0.000 0.000 0.218 204 A C 2.249 179.861 177.584 0.047 0.000 1.175 204 A CA 1.273 53.318 52.037 0.013 0.000 0.628 204 A CB -0.273 18.646 19.000 -0.134 0.000 0.814 204 A HN 0.382 nan 8.150 nan 0.000 0.444 205 Q N -0.458 119.380 119.800 0.063 0.000 2.137 205 Q HA -0.092 4.248 4.340 0.000 0.000 0.198 205 Q C 2.034 178.042 176.000 0.013 0.000 0.960 205 Q CA 1.531 57.364 55.803 0.050 0.000 0.847 205 Q CB -0.319 28.465 28.738 0.077 0.000 0.915 205 Q HN 0.811 nan 8.270 nan 0.000 0.448 206 K N -0.117 120.286 120.400 0.004 0.000 2.097 206 K HA -0.147 4.173 4.320 0.000 0.000 0.206 206 K C 0.985 177.402 176.600 -0.305 0.000 1.049 206 K CA 1.208 57.405 56.287 -0.150 0.000 0.933 206 K CB 0.064 32.460 32.500 -0.174 0.000 0.717 206 K HN 0.144 nan 8.250 nan 0.000 0.442 207 Y N 0.199 120.495 120.300 -0.007 0.000 2.458 207 Y HA 0.114 4.664 4.550 0.000 0.000 0.256 207 Y C -0.277 175.610 175.900 -0.022 0.000 1.159 207 Y CA -0.089 58.002 58.100 -0.015 0.000 1.261 207 Y CB 0.595 39.043 38.460 -0.019 0.000 1.119 207 Y HN 0.160 nan 8.280 nan 0.000 0.524 208 D N 1.357 121.804 120.400 0.078 0.000 2.828 208 D HA -0.184 4.456 4.640 0.000 0.000 0.241 208 D C -0.686 175.633 176.300 0.032 0.000 1.142 208 D CA 0.387 54.408 54.000 0.035 0.000 0.755 208 D CB -0.357 40.453 40.800 0.017 0.000 1.014 208 D HN 0.125 nan 8.370 nan 0.000 0.420 209 R N 0.201 120.714 120.500 0.021 0.000 2.919 209 R HA 0.658 4.998 4.340 0.000 0.000 0.260 209 R C 0.543 176.804 176.300 -0.066 0.000 1.067 209 R CA -0.924 55.164 56.100 -0.020 0.000 1.003 209 R CB 0.624 30.912 30.300 -0.021 0.000 1.192 209 R HN 0.136 nan 8.270 nan 0.000 0.488 210 L N 0.889 122.057 121.223 -0.093 0.000 2.479 210 L HA 0.533 4.873 4.340 0.000 0.000 0.249 210 L C 0.354 177.125 176.870 -0.165 0.000 1.178 210 L CA -0.559 54.206 54.840 -0.124 0.000 0.811 210 L CB 0.334 42.319 42.059 -0.124 0.000 1.187 210 L HN 0.322 nan 8.230 nan 0.000 0.480 211 I N 0.187 120.637 120.570 -0.200 0.000 2.582 211 I HA 0.315 4.485 4.170 0.000 0.000 0.292 211 I C -1.202 174.809 176.117 -0.176 0.000 1.066 211 I CA -0.326 60.833 61.300 -0.235 0.000 1.053 211 I CB 2.278 40.022 38.000 -0.427 0.000 1.241 211 I HN 0.485 nan 8.210 nan 0.000 0.421 212 D N 5.682 126.009 120.400 -0.121 0.000 2.375 212 D HA 0.275 4.915 4.640 0.000 0.000 0.241 212 D C -1.369 174.960 176.300 0.048 0.000 1.361 212 D CA -0.149 53.812 54.000 -0.066 0.000 0.995 212 D CB 2.046 42.781 40.800 -0.109 0.000 1.312 212 D HN 0.072 nan 8.370 nan 0.000 0.576 213 V N 3.839 123.785 119.914 0.055 0.000 2.465 213 V HA 0.208 4.328 4.120 0.000 0.000 0.279 213 V C 0.196 176.401 176.094 0.185 0.000 1.045 213 V CA -0.543 61.849 62.300 0.154 0.000 0.938 213 V CB 1.148 33.063 31.823 0.154 0.000 0.986 213 V HN 0.474 nan 8.190 nan 0.000 0.467 214 H N 2.638 121.817 119.070 0.181 0.000 3.157 214 H HA 0.239 4.795 4.556 0.000 0.000 0.260 214 H C -0.036 175.516 175.328 0.374 0.000 1.232 214 H CA 0.188 56.390 56.048 0.256 0.000 1.488 214 H CB 0.314 30.233 29.762 0.262 0.000 1.548 214 H HN 0.684 nan 8.280 nan 0.000 0.487 215 C N 4.736 124.245 119.300 0.347 0.000 2.281 215 C HA 0.147 4.607 4.460 0.000 0.000 0.323 215 C C -0.333 174.806 174.990 0.249 0.000 1.270 215 C CA -0.741 58.489 59.018 0.354 0.000 1.559 215 C CB -0.900 27.009 27.740 0.282 0.000 2.239 215 C HN 0.956 nan 8.230 nan 0.000 0.488 216 D N 3.341 123.897 120.400 0.260 0.000 2.689 216 D HA -0.196 4.444 4.640 0.000 0.000 0.237 216 D C 0.206 176.338 176.300 -0.280 0.000 1.148 216 D CA 1.011 55.038 54.000 0.045 0.000 0.656 216 D CB -0.660 40.286 40.800 0.243 0.000 1.050 216 D HN 0.872 nan 8.370 nan 0.000 0.426 217 E N 0.671 120.384 120.200 -0.813 0.000 1.892 217 E HA 0.393 4.743 4.350 0.000 0.000 0.271 217 E C -0.022 176.331 176.600 -0.413 0.000 1.146 217 E CA -0.098 55.980 56.400 -0.537 0.000 1.096 217 E CB 0.101 29.449 29.700 -0.585 0.000 1.155 217 E HN 0.469 nan 8.360 nan 0.000 0.458 218 I N 1.497 121.960 120.570 -0.178 0.000 2.771 218 I HA 0.072 4.242 4.170 0.000 0.000 0.291 218 I C -1.444 174.718 176.117 0.075 0.000 1.527 218 I CA -0.744 60.574 61.300 0.030 0.000 1.024 218 I CB 1.971 40.078 38.000 0.178 0.000 1.388 218 I HN 0.041 nan 8.210 nan 0.000 0.447 219 D N 5.153 125.630 120.400 0.129 0.000 2.801 219 D HA 0.168 4.808 4.640 0.000 0.000 0.232 219 D C -0.899 175.469 176.300 0.113 0.000 1.128 219 D CA 0.506 54.579 54.000 0.122 0.000 1.003 219 D CB -0.045 40.853 40.800 0.163 0.000 1.110 219 D HN 0.319 nan 8.370 nan 0.000 0.477 220 D N 1.165 121.637 120.400 0.120 0.000 2.471 220 D HA -0.015 4.625 4.640 0.000 0.000 0.245 220 D C 1.319 177.712 176.300 0.155 0.000 1.116 220 D CA -0.517 53.551 54.000 0.113 0.000 0.853 220 D CB 1.164 42.036 40.800 0.121 0.000 1.123 220 D HN -0.033 nan 8.370 nan 0.000 0.540 221 E N 3.035 123.321 120.200 0.143 0.000 2.401 221 E HA -0.219 4.131 4.350 0.000 0.000 0.199 221 E C 0.357 177.010 176.600 0.089 0.000 1.023 221 E CA 1.076 57.599 56.400 0.206 0.000 0.859 221 E CB -0.005 29.777 29.700 0.137 0.000 0.780 221 E HN 0.656 nan 8.360 nan 0.000 0.523 222 Q N 0.343 120.156 119.800 0.022 0.000 2.319 222 Q HA 0.145 4.485 4.340 0.000 0.000 0.202 222 Q C 0.215 176.150 176.000 -0.108 0.000 0.896 222 Q CA -0.047 55.699 55.803 -0.095 0.000 0.942 222 Q CB 0.624 29.315 28.738 -0.078 0.000 1.083 222 Q HN 0.002 nan 8.270 nan 0.000 0.510 223 S N 1.006 116.728 115.700 0.036 0.000 2.485 223 S HA 0.233 4.703 4.470 0.000 0.000 0.312 223 S C 0.136 174.768 174.600 0.054 0.000 1.102 223 S CA -0.336 57.881 58.200 0.029 0.000 1.066 223 S CB 0.028 63.367 63.200 0.232 0.000 1.102 223 S HN 0.233 nan 8.310 nan 0.000 0.519 224 R N 3.620 123.964 120.500 -0.260 0.000 2.748 224 R HA 0.215 4.555 4.340 0.000 0.000 0.395 224 R C 0.074 176.328 176.300 -0.077 0.000 1.128 224 R CA -0.087 55.959 56.100 -0.091 0.000 1.042 224 R CB 0.052 30.188 30.300 -0.272 0.000 1.392 224 R HN 0.585 nan 8.270 nan 0.000 0.582 225 F N -0.509 119.579 119.950 0.229 0.000 2.365 225 F HA -0.193 4.334 4.527 0.000 0.000 0.300 225 F C 2.341 178.269 175.800 0.213 0.000 1.090 225 F CA 0.770 58.895 58.000 0.208 0.000 1.408 225 F CB -0.027 39.113 39.000 0.234 0.000 1.060 225 F HN 0.019 nan 8.300 nan 0.000 0.534 226 V N 1.471 121.618 119.914 0.388 0.000 2.392 226 V HA -0.304 3.816 4.120 0.000 0.000 0.249 226 V C 2.284 178.540 176.094 0.269 0.000 1.059 226 V CA 2.582 65.087 62.300 0.343 0.000 1.051 226 V CB -0.488 31.578 31.823 0.404 0.000 0.658 226 V HN 0.582 nan 8.190 nan 0.000 0.455 227 E N -1.231 119.115 120.200 0.242 0.000 2.150 227 E HA -0.199 4.151 4.350 0.000 0.000 0.193 227 E C 1.995 178.663 176.600 0.114 0.000 0.985 227 E CA 1.759 58.261 56.400 0.171 0.000 0.814 227 E CB -0.645 29.160 29.700 0.176 0.000 0.752 227 E HN 0.562 nan 8.360 nan 0.000 0.466 228 T N 0.823 115.454 114.554 0.128 0.000 2.812 228 T HA -0.050 4.300 4.350 0.000 0.000 0.264 228 T C 2.008 176.702 174.700 -0.010 0.000 1.042 228 T CA 1.088 63.217 62.100 0.049 0.000 1.140 228 T CB -0.080 68.850 68.868 0.105 0.000 0.870 228 T HN 0.038 nan 8.240 nan 0.000 0.445 229 V N 1.861 121.849 119.914 0.123 0.000 2.287 229 V HA -0.195 3.925 4.120 0.000 0.000 0.248 229 V C 2.881 179.045 176.094 0.118 0.000 1.053 229 V CA 1.891 64.303 62.300 0.188 0.000 1.027 229 V CB -1.156 30.814 31.823 0.246 0.000 0.646 229 V HN 0.521 nan 8.190 nan 0.000 0.447 230 A N -0.255 122.628 122.820 0.105 0.000 1.898 230 A HA -0.038 4.282 4.320 0.000 0.000 0.216 230 A C 2.404 180.023 177.584 0.058 0.000 1.181 230 A CA 1.929 54.023 52.037 0.095 0.000 0.620 230 A CB -0.733 18.337 19.000 0.116 0.000 0.819 230 A HN 0.563 nan 8.150 nan 0.000 0.442 231 A N -0.212 122.613 122.820 0.008 0.000 1.898 231 A HA -0.014 4.306 4.320 0.000 0.000 0.216 231 A C 2.154 179.709 177.584 -0.049 0.000 1.181 231 A CA 1.431 53.466 52.037 -0.003 0.000 0.620 231 A CB -0.583 18.402 19.000 -0.026 0.000 0.819 231 A HN 0.460 nan 8.150 nan 0.000 0.442 232 L N -0.866 120.188 121.223 -0.283 0.000 2.093 232 L HA -0.179 4.161 4.340 0.000 0.000 0.208 232 L C 3.086 179.753 176.870 -0.338 0.000 1.085 232 L CA 0.964 55.473 54.840 -0.552 0.000 0.755 232 L CB -0.535 40.669 42.059 -1.426 0.000 0.904 232 L HN 0.456 nan 8.230 nan 0.000 0.435 233 A N -0.533 122.212 122.820 -0.125 0.000 1.898 233 A HA -0.292 4.028 4.320 0.000 0.000 0.216 233 A C 2.098 179.760 177.584 0.131 0.000 1.181 233 A CA 1.874 54.034 52.037 0.206 0.000 0.620 233 A CB -0.812 18.343 19.000 0.259 0.000 0.819 233 A HN 0.497 nan 8.150 nan 0.000 0.442 234 H N -1.555 117.540 119.070 0.041 0.000 2.353 234 H HA -0.205 4.351 4.556 0.000 0.000 0.300 234 H C 1.995 177.353 175.328 0.048 0.000 1.090 234 H CA 2.282 58.354 56.048 0.040 0.000 1.327 234 H CB -0.273 29.511 29.762 0.037 0.000 1.383 234 H HN 0.708 nan 8.280 nan 0.000 0.508 235 H N 0.224 119.322 119.070 0.047 0.000 2.353 235 H HA -0.055 4.501 4.556 0.000 0.000 0.300 235 H C 1.599 176.908 175.328 -0.032 0.000 1.090 235 H CA 1.906 57.956 56.048 0.005 0.000 1.327 235 H CB 0.171 29.933 29.762 0.001 0.000 1.383 235 H HN 0.390 nan 8.280 nan 0.000 0.508 236 E N -0.163 120.017 120.200 -0.033 0.000 2.502 236 E HA 0.077 4.427 4.350 0.000 0.000 0.194 236 E C 0.990 177.552 176.600 -0.063 0.000 1.062 236 E CA 0.624 56.997 56.400 -0.045 0.000 0.867 236 E CB -0.004 29.771 29.700 0.125 0.000 0.888 236 E HN 0.682 nan 8.360 nan 0.000 0.510 237 G N 2.929 111.667 108.800 -0.104 0.000 2.323 237 G HA2 -0.294 3.666 3.960 0.000 0.000 0.292 237 G HA3 -0.294 3.666 3.960 0.000 0.000 0.292 237 G C 0.604 175.480 174.900 -0.040 0.000 1.040 237 G CA 0.957 45.989 45.100 -0.113 0.000 0.942 237 G HN 0.409 nan 8.290 nan 0.000 0.506 238 M N -1.686 117.924 119.600 0.017 0.000 2.705 238 M HA 0.489 4.969 4.480 0.000 0.000 0.387 238 M C 1.576 177.900 176.300 0.041 0.000 1.204 238 M CA 0.375 55.696 55.300 0.035 0.000 0.905 238 M CB 0.384 33.026 32.600 0.070 0.000 1.394 238 M HN 0.214 nan 8.290 nan 0.000 0.515 239 G N 1.733 110.555 108.800 0.037 0.000 2.556 239 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 239 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 239 G C 1.449 176.342 174.900 -0.011 0.000 1.156 239 G CA 1.583 46.702 45.100 0.031 0.000 0.766 239 G HN 0.690 nan 8.290 nan 0.000 0.583 240 A N 0.391 123.198 122.820 -0.022 0.000 2.032 240 A HA -0.059 4.261 4.320 0.000 0.000 0.221 240 A C 2.378 179.927 177.584 -0.058 0.000 1.165 240 A CA 1.689 53.701 52.037 -0.042 0.000 0.645 240 A CB -0.293 18.685 19.000 -0.037 0.000 0.807 240 A HN 0.421 nan 8.150 nan 0.000 0.453 241 R N -1.226 119.243 120.500 -0.052 0.000 2.317 241 R HA 0.241 4.581 4.340 0.000 0.000 0.208 241 R C -0.704 175.534 176.300 -0.104 0.000 0.914 241 R CA -0.050 56.006 56.100 -0.074 0.000 1.060 241 R CB 0.363 30.626 30.300 -0.063 0.000 1.015 241 R HN 0.307 nan 8.270 nan 0.000 0.498 242 V N 0.342 120.200 119.914 -0.093 0.000 2.555 242 V HA 0.378 4.498 4.120 0.000 0.000 0.302 242 V C -0.071 175.931 176.094 -0.154 0.000 1.038 242 V CA -0.615 61.614 62.300 -0.118 0.000 0.887 242 V CB 2.145 33.951 31.823 -0.028 0.000 0.991 242 V HN -0.010 nan 8.190 nan 0.000 0.434 243 T N 3.094 117.545 114.554 -0.172 0.000 2.886 243 T HA 0.698 5.048 4.350 0.000 0.000 0.292 243 T C -0.440 174.137 174.700 -0.204 0.000 1.012 243 T CA -0.374 61.595 62.100 -0.218 0.000 0.982 243 T CB 1.763 70.535 68.868 -0.160 0.000 1.018 243 T HN 0.921 nan 8.240 nan 0.000 0.451 244 A N 2.450 125.072 122.820 -0.329 0.000 2.277 244 A HA 0.703 5.023 4.320 0.000 0.000 0.318 244 A C 0.243 177.773 177.584 -0.090 0.000 1.339 244 A CA -0.566 51.363 52.037 -0.179 0.000 0.875 244 A CB 0.439 19.296 19.000 -0.238 0.000 1.158 244 A HN 0.670 nan 8.150 nan 0.000 0.514 245 S N 1.927 117.595 115.700 -0.053 0.000 2.586 245 S HA 0.526 4.996 4.470 0.000 0.000 0.274 245 S C 0.821 175.378 174.600 -0.070 0.000 1.281 245 S CA -0.256 57.857 58.200 -0.146 0.000 1.035 245 S CB 0.268 63.310 63.200 -0.264 0.000 0.962 245 S HN 0.857 nan 8.310 nan 0.000 0.512 246 H N 0.664 119.665 119.070 -0.116 0.000 4.803 246 H HA -0.274 4.282 4.556 0.000 0.000 0.060 246 H C 1.152 176.476 175.328 -0.007 0.000 0.602 246 H CA 2.282 58.265 56.048 -0.109 0.000 0.950 246 H CB -2.151 27.516 29.762 -0.159 0.000 0.516 246 H HN 1.067 nan 8.280 nan 0.000 0.809 247 T N -0.728 113.938 114.554 0.187 0.000 3.760 247 T HA -0.240 4.110 4.350 0.000 0.000 0.366 247 T C 1.087 175.817 174.700 0.050 0.000 0.761 247 T CA 2.585 64.774 62.100 0.148 0.000 1.887 247 T CB -2.571 66.441 68.868 0.240 0.000 1.811 247 T HN 0.978 nan 8.240 nan 0.000 0.749 248 T N -2.457 112.108 114.554 0.019 0.000 2.962 248 T HA 0.227 4.577 4.350 0.000 0.000 0.270 248 T C 2.255 176.929 174.700 -0.043 0.000 1.088 248 T CA 1.026 63.114 62.100 -0.019 0.000 1.127 248 T CB -0.443 68.388 68.868 -0.061 0.000 0.883 248 T HN 1.066 nan 8.240 nan 0.000 0.493 249 A N 1.472 124.254 122.820 -0.064 0.000 2.019 249 A HA 0.140 4.460 4.320 0.000 0.000 0.219 249 A C 2.355 179.653 177.584 -0.476 0.000 1.164 249 A CA 1.399 53.383 52.037 -0.089 0.000 0.644 249 A CB -0.829 18.220 19.000 0.081 0.000 0.805 249 A HN 0.561 nan 8.150 nan 0.000 0.449 250 M N -1.188 118.020 119.600 -0.654 0.000 2.346 250 M HA -0.185 4.295 4.480 0.000 0.000 0.263 250 M C 2.022 178.059 176.300 -0.438 0.000 1.064 250 M CA 1.635 56.322 55.300 -1.023 0.000 1.083 250 M CB -0.376 31.987 32.600 -0.396 0.000 1.399 250 M HN 0.685 nan 8.290 nan 0.000 0.435 251 H N -0.874 118.042 119.070 -0.256 0.000 2.491 251 H HA -0.018 4.538 4.556 0.000 0.000 0.290 251 H C 1.021 176.310 175.328 -0.065 0.000 1.050 251 H CA 1.570 57.553 56.048 -0.110 0.000 1.309 251 H CB 0.419 30.145 29.762 -0.061 0.000 1.392 251 H HN 0.352 nan 8.280 nan 0.000 0.554 252 S N 0.396 116.094 115.700 -0.003 0.000 2.539 252 S HA 0.098 4.568 4.470 0.000 0.000 0.221 252 S C -0.404 174.304 174.600 0.180 0.000 0.987 252 S CA -0.511 57.737 58.200 0.079 0.000 0.929 252 S CB 0.057 63.335 63.200 0.130 0.000 0.832 252 S HN 0.190 nan 8.310 nan 0.000 0.492 253 Y N 3.883 124.222 120.300 0.065 0.000 2.357 253 Y HA 0.259 4.809 4.550 0.000 0.000 0.340 253 Y C 0.907 176.840 175.900 0.055 0.000 1.260 253 Y CA -2.159 55.995 58.100 0.089 0.000 1.425 253 Y CB -0.081 38.498 38.460 0.199 0.000 1.326 253 Y HN 0.273 nan 8.280 nan 0.000 0.580 254 N N -0.847 117.988 118.700 0.225 0.000 2.467 254 N HA 0.234 4.974 4.740 0.000 0.000 0.262 254 N C 1.109 176.693 175.510 0.124 0.000 1.234 254 N CA 0.123 53.245 53.050 0.121 0.000 0.952 254 N CB 0.572 39.103 38.487 0.073 0.000 1.158 254 N HN 0.693 nan 8.380 nan 0.000 0.463 255 G N -0.303 108.525 108.800 0.047 0.000 2.432 255 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 255 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 255 G C 1.332 176.226 174.900 -0.009 0.000 1.135 255 G CA 0.745 45.844 45.100 -0.001 0.000 0.767 255 G HN 0.775 nan 8.290 nan 0.000 0.550 256 A N 0.172 123.004 122.820 0.020 0.000 1.873 256 A HA -0.023 4.297 4.320 0.000 0.000 0.215 256 A C 2.207 179.808 177.584 0.029 0.000 1.186 256 A CA 1.680 53.725 52.037 0.014 0.000 0.616 256 A CB -0.714 18.302 19.000 0.026 0.000 0.823 256 A HN 0.462 nan 8.150 nan 0.000 0.442 257 Y N 1.481 121.761 120.300 -0.032 0.000 2.181 257 Y HA -0.177 4.373 4.550 0.000 0.000 0.288 257 Y C 2.562 178.465 175.900 0.005 0.000 1.146 257 Y CA 2.233 60.305 58.100 -0.046 0.000 1.164 257 Y CB -0.866 37.520 38.460 -0.123 0.000 0.982 257 Y HN 0.304 nan 8.280 nan 0.000 0.515 258 T N -0.864 113.642 114.554 -0.080 0.000 2.720 258 T HA -0.247 4.103 4.350 0.000 0.000 0.268 258 T C 2.168 176.768 174.700 -0.166 0.000 1.037 258 T CA 1.702 63.749 62.100 -0.087 0.000 1.144 258 T CB -0.711 68.159 68.868 0.003 0.000 0.864 258 T HN 0.413 nan 8.240 nan 0.000 0.444 259 S N 0.717 116.312 115.700 -0.176 0.000 2.368 259 S HA -0.146 4.324 4.470 0.000 0.000 0.225 259 S C 2.275 176.829 174.600 -0.077 0.000 1.030 259 S CA 0.958 59.067 58.200 -0.151 0.000 0.999 259 S CB -0.273 62.858 63.200 -0.116 0.000 0.844 259 S HN 0.243 nan 8.310 nan 0.000 0.459 260 R N 0.723 121.152 120.500 -0.118 0.000 2.073 260 R HA -0.059 4.281 4.340 0.000 0.000 0.234 260 R C 2.369 178.594 176.300 -0.125 0.000 1.134 260 R CA 1.659 57.696 56.100 -0.106 0.000 0.952 260 R CB -1.296 28.941 30.300 -0.105 0.000 0.850 260 R HN 0.514 nan 8.270 nan 0.000 0.433 261 L N 0.430 121.493 121.223 -0.266 0.000 2.042 261 L HA -0.115 4.225 4.340 0.000 0.000 0.210 261 L C 2.213 179.099 176.870 0.027 0.000 1.076 261 L CA 1.714 56.433 54.840 -0.201 0.000 0.749 261 L CB -0.727 41.105 42.059 -0.377 0.000 0.893 261 L HN 0.136 nan 8.230 nan 0.000 0.432 262 F N -0.212 119.650 119.950 -0.147 0.000 2.192 262 F HA -0.284 4.243 4.527 0.000 0.000 0.301 262 F C 2.741 178.502 175.800 -0.065 0.000 1.079 262 F CA 1.433 59.376 58.000 -0.096 0.000 1.303 262 F CB -0.182 38.761 39.000 -0.095 0.000 1.024 262 F HN 0.140 nan 8.300 nan 0.000 0.494 263 R N 0.543 121.093 120.500 0.084 0.000 2.073 263 R HA -0.219 4.121 4.340 0.000 0.000 0.234 263 R C 2.221 178.508 176.300 -0.021 0.000 1.134 263 R CA 1.752 57.865 56.100 0.021 0.000 0.952 263 R CB -0.574 29.726 30.300 -0.000 0.000 0.850 263 R HN 0.339 nan 8.270 nan 0.000 0.433 264 L N 1.065 122.266 121.223 -0.037 0.000 2.056 264 L HA -0.092 4.248 4.340 0.000 0.000 0.207 264 L C 1.963 178.820 176.870 -0.021 0.000 1.078 264 L CA 1.586 56.392 54.840 -0.058 0.000 0.749 264 L CB -0.375 41.656 42.059 -0.047 0.000 0.901 264 L HN 0.257 nan 8.230 nan 0.000 0.433 265 L N -0.473 120.732 121.223 -0.030 0.000 2.042 265 L HA -0.221 4.119 4.340 0.000 0.000 0.210 265 L C 2.640 179.509 176.870 -0.001 0.000 1.076 265 L CA 1.665 56.503 54.840 -0.003 0.000 0.749 265 L CB -0.755 41.175 42.059 -0.215 0.000 0.893 265 L HN 0.284 nan 8.230 nan 0.000 0.432 266 K N 0.599 120.965 120.400 -0.057 0.000 2.025 266 K HA -0.112 4.208 4.320 0.000 0.000 0.207 266 K C 2.073 178.686 176.600 0.021 0.000 1.049 266 K CA 1.588 57.861 56.287 -0.023 0.000 0.933 266 K CB -0.208 32.279 32.500 -0.021 0.000 0.714 266 K HN 0.107 nan 8.250 nan 0.000 0.438 267 M N 0.415 120.028 119.600 0.021 0.000 2.159 267 M HA -0.157 4.323 4.480 0.000 0.000 0.263 267 M C 2.148 178.556 176.300 0.180 0.000 1.063 267 M CA 1.967 57.307 55.300 0.067 0.000 1.110 267 M CB -0.416 32.167 32.600 -0.029 0.000 1.374 267 M HN 0.304 nan 8.290 nan 0.000 0.411 268 S N -0.275 115.514 115.700 0.149 0.000 2.402 268 S HA -0.005 4.465 4.470 0.000 0.000 0.229 268 S C 1.755 176.427 174.600 0.120 0.000 1.021 268 S CA 0.997 59.317 58.200 0.200 0.000 0.974 268 S CB -0.786 62.498 63.200 0.139 0.000 0.800 268 S HN 0.686 nan 8.310 nan 0.000 0.484 269 G N 1.673 110.521 108.800 0.080 0.000 2.155 269 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 269 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 269 G C 0.160 175.067 174.900 0.012 0.000 0.983 269 G CA 0.376 45.500 45.100 0.040 0.000 0.676 269 G HN 1.152 nan 8.290 nan 0.000 0.528 270 I N -2.182 118.391 120.570 0.005 0.000 2.945 270 I HA 0.515 4.685 4.170 0.000 0.000 0.292 270 I C 0.148 176.150 176.117 -0.192 0.000 1.093 270 I CA -0.973 60.261 61.300 -0.110 0.000 1.336 270 I CB 0.557 38.448 38.000 -0.181 0.000 1.435 270 I HN -0.010 nan 8.210 nan 0.000 0.593 271 N N 2.494 121.015 118.700 -0.298 0.000 2.489 271 N HA 0.507 5.247 4.740 0.000 0.000 0.284 271 N C -1.403 173.785 175.510 -0.537 0.000 1.158 271 N CA -0.194 52.710 53.050 -0.244 0.000 0.965 271 N CB 1.682 40.078 38.487 -0.151 0.000 1.195 271 N HN 0.461 nan 8.380 nan 0.000 0.506 272 F N -0.042 119.878 119.950 -0.050 0.000 2.540 272 F HA 0.418 4.945 4.527 0.000 0.000 0.317 272 F C -0.054 175.730 175.800 -0.027 0.000 1.104 272 F CA -0.882 57.097 58.000 -0.034 0.000 0.913 272 F CB 1.776 40.754 39.000 -0.036 0.000 1.170 272 F HN -0.040 nan 8.300 nan 0.000 0.450 273 V N 2.712 122.686 119.914 0.100 0.000 2.448 273 V HA 0.816 4.936 4.120 0.000 0.000 0.295 273 V C -0.391 175.699 176.094 -0.006 0.000 1.025 273 V CA -0.770 61.550 62.300 0.035 0.000 0.859 273 V CB 1.529 33.321 31.823 -0.052 0.000 0.988 273 V HN 0.885 nan 8.190 nan 0.000 0.431 274 A N 4.050 126.925 122.820 0.092 0.000 2.337 274 A HA 0.781 5.101 4.320 0.000 0.000 0.329 274 A C -0.216 177.299 177.584 -0.116 0.000 1.146 274 A CA -0.677 51.383 52.037 0.038 0.000 0.800 274 A CB 0.806 19.945 19.000 0.231 0.000 1.220 274 A HN 0.738 nan 8.150 nan 0.000 0.472 275 N N 3.235 121.780 118.700 -0.258 0.000 2.904 275 N HA 0.214 4.954 4.740 0.000 0.000 0.257 275 N C -2.293 173.021 175.510 -0.328 0.000 1.363 275 N CA -1.250 51.602 53.050 -0.330 0.000 0.856 275 N CB 1.530 39.775 38.487 -0.405 0.000 1.166 275 N HN 0.369 nan 8.380 nan 0.000 0.499 276 P HA -0.194 nan 4.420 nan 0.000 0.216 276 P C 1.561 178.679 177.300 -0.304 0.000 1.157 276 P CA 1.100 63.948 63.100 -0.420 0.000 0.880 276 P CB 0.605 31.922 31.700 -0.639 0.000 0.791 277 L N -1.195 119.801 121.223 -0.380 0.000 2.046 277 L HA -0.118 4.222 4.340 0.000 0.000 0.208 277 L C 2.747 179.454 176.870 -0.271 0.000 1.077 277 L CA 1.297 55.920 54.840 -0.363 0.000 0.747 277 L CB -1.014 40.629 42.059 -0.693 0.000 0.896 277 L HN -0.145 nan 8.230 nan 0.000 0.432 278 V N -0.170 119.550 119.914 -0.324 0.000 2.407 278 V HA -0.179 3.941 4.120 0.000 0.000 0.245 278 V C 1.977 178.073 176.094 0.003 0.000 1.041 278 V CA 1.692 63.945 62.300 -0.078 0.000 1.040 278 V CB -0.679 31.092 31.823 -0.087 0.000 0.671 278 V HN 0.466 nan 8.190 nan 0.000 0.455 279 N N 0.132 118.787 118.700 -0.074 0.000 2.104 279 N HA -0.198 4.542 4.740 0.000 0.000 0.190 279 N C 1.787 177.260 175.510 -0.062 0.000 1.024 279 N CA 1.376 54.381 53.050 -0.075 0.000 0.853 279 N CB -0.188 38.242 38.487 -0.094 0.000 1.008 279 N HN 0.356 nan 8.380 nan 0.000 0.424 280 I N 0.664 121.206 120.570 -0.046 0.000 2.454 280 I HA -0.221 3.949 4.170 0.000 0.000 0.254 280 I C 2.049 178.201 176.117 0.058 0.000 1.156 280 I CA 1.408 62.696 61.300 -0.020 0.000 1.433 280 I CB -0.292 37.696 38.000 -0.020 0.000 1.082 280 I HN 0.194 nan 8.210 nan 0.000 0.432 281 H N -0.039 119.034 119.070 0.006 0.000 2.355 281 H HA 0.078 4.634 4.556 0.000 0.000 0.303 281 H C 1.861 177.201 175.328 0.019 0.000 1.061 281 H CA 1.859 57.934 56.048 0.044 0.000 1.368 281 H CB -0.240 29.615 29.762 0.155 0.000 1.412 281 H HN 0.306 nan 8.280 nan 0.000 0.523 282 L N 0.036 121.130 121.223 -0.217 0.000 2.341 282 L HA 0.055 4.395 4.340 0.000 0.000 0.214 282 L C 0.635 177.420 176.870 -0.142 0.000 1.115 282 L CA 0.153 54.829 54.840 -0.272 0.000 0.820 282 L CB -0.191 41.758 42.059 -0.182 0.000 0.944 282 L HN 0.267 nan 8.230 nan 0.000 0.452 283 Q N 0.017 119.757 119.800 -0.100 0.000 2.260 283 Q HA 0.326 4.666 4.340 0.000 0.000 0.238 283 Q C 1.031 176.997 176.000 -0.055 0.000 0.948 283 Q CA 0.521 56.288 55.803 -0.059 0.000 0.895 283 Q CB 0.962 29.644 28.738 -0.093 0.000 1.218 283 Q HN 0.293 nan 8.270 nan 0.000 0.470 284 G N 1.232 110.029 108.800 -0.004 0.000 2.162 284 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 284 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 284 G C 0.854 175.711 174.900 -0.072 0.000 0.976 284 G CA 0.369 45.459 45.100 -0.018 0.000 0.655 284 G HN 0.457 nan 8.290 nan 0.000 0.533 285 R N -0.737 119.683 120.500 -0.134 0.000 2.280 285 R HA 0.143 4.483 4.340 0.000 0.000 0.207 285 R C 1.529 177.501 176.300 -0.547 0.000 1.043 285 R CA 0.964 56.848 56.100 -0.360 0.000 1.006 285 R CB -0.353 29.656 30.300 -0.485 0.000 0.885 285 R HN 0.553 nan 8.270 nan 0.000 0.467 286 F N 0.128 120.087 119.950 0.015 0.000 2.695 286 F HA 0.183 4.710 4.527 0.000 0.000 0.303 286 F C 0.486 176.284 175.800 -0.004 0.000 1.091 286 F CA -0.491 57.522 58.000 0.021 0.000 1.300 286 F CB 0.299 39.330 39.000 0.052 0.000 1.071 286 F HN -0.243 nan 8.300 nan 0.000 0.578 287 D N -0.149 120.288 120.400 0.061 0.000 2.348 287 D HA 0.224 4.864 4.640 0.000 0.000 0.249 287 D C 1.196 177.445 176.300 -0.085 0.000 1.110 287 D CA 0.297 54.303 54.000 0.011 0.000 0.967 287 D CB 1.578 42.368 40.800 -0.016 0.000 1.139 287 D HN 0.060 nan 8.370 nan 0.000 0.466 288 T N -1.721 112.788 114.554 -0.075 0.000 3.555 288 T HA 0.180 4.530 4.350 0.000 0.000 0.201 288 T C -0.181 174.322 174.700 -0.328 0.000 0.850 288 T CA 0.204 62.224 62.100 -0.134 0.000 1.646 288 T CB -0.116 68.767 68.868 0.025 0.000 1.774 288 T HN 0.358 nan 8.240 nan 0.000 0.447 289 Y N 2.173 122.491 120.300 0.030 0.000 2.441 289 Y HA 0.584 5.134 4.550 0.000 0.000 0.334 289 Y C -2.262 173.656 175.900 0.031 0.000 1.061 289 Y CA -2.376 55.741 58.100 0.028 0.000 1.032 289 Y CB 1.137 39.609 38.460 0.021 0.000 1.266 289 Y HN 0.409 nan 8.280 nan 0.000 0.441 290 P HA 0.271 nan 4.420 nan 0.000 0.272 290 P C -1.300 176.051 177.300 0.084 0.000 1.240 290 P CA -0.585 62.631 63.100 0.194 0.000 0.791 290 P CB 1.372 33.152 31.700 0.133 0.000 0.978 291 K N 1.108 121.541 120.400 0.055 0.000 2.358 291 K HA 0.217 4.537 4.320 0.000 0.000 0.260 291 K C 0.496 177.112 176.600 0.026 0.000 0.956 291 K CA -0.801 55.470 56.287 -0.028 0.000 0.834 291 K CB 1.337 33.755 32.500 -0.136 0.000 1.102 291 K HN 0.482 nan 8.250 nan 0.000 0.431 292 R N 3.157 123.680 120.500 0.038 0.000 2.641 292 R HA 0.149 4.489 4.340 0.000 0.000 0.269 292 R C 0.286 176.554 176.300 -0.053 0.000 1.074 292 R CA -0.054 56.089 56.100 0.072 0.000 1.133 292 R CB 0.734 31.119 30.300 0.140 0.000 1.029 292 R HN 0.646 nan 8.270 nan 0.000 0.488 293 R N 1.010 121.432 120.500 -0.128 0.000 2.062 293 R HA 0.009 4.349 4.340 0.000 0.000 0.229 293 R C 1.084 177.120 176.300 -0.440 0.000 1.128 293 R CA 1.374 57.330 56.100 -0.240 0.000 0.960 293 R CB -0.269 29.948 30.300 -0.138 0.000 0.855 293 R HN 1.061 nan 8.270 nan 0.000 0.432 294 G N 0.190 108.382 108.800 -1.014 0.000 2.143 294 G HA2 -0.234 3.726 3.960 0.000 0.000 0.249 294 G HA3 -0.234 3.726 3.960 0.000 0.000 0.249 294 G C -0.121 174.561 174.900 -0.363 0.000 0.981 294 G CA -0.121 44.605 45.100 -0.623 0.000 0.665 294 G HN 0.094 nan 8.290 nan 0.000 0.528 295 I N 0.781 121.152 120.570 -0.332 0.000 2.566 295 I HA 0.566 4.736 4.170 0.000 0.000 0.303 295 I C 1.279 177.440 176.117 0.074 0.000 0.983 295 I CA -0.254 60.999 61.300 -0.077 0.000 1.235 295 I CB 1.436 39.406 38.000 -0.050 0.000 1.386 295 I HN 0.100 nan 8.210 nan 0.000 0.494 296 T N 3.607 118.204 114.554 0.071 0.000 2.680 296 T HA 0.114 4.464 4.350 0.000 0.000 0.314 296 T C 0.719 175.482 174.700 0.104 0.000 1.045 296 T CA -0.261 61.887 62.100 0.081 0.000 1.025 296 T CB 0.275 69.182 68.868 0.065 0.000 1.000 296 T HN 0.474 nan 8.240 nan 0.000 0.535 297 R N 2.388 122.932 120.500 0.073 0.000 4.576 297 R HA 0.142 4.482 4.340 0.000 0.000 0.185 297 R C 1.553 177.913 176.300 0.100 0.000 1.837 297 R CA -0.336 55.817 56.100 0.088 0.000 1.520 297 R CB -0.616 29.745 30.300 0.101 0.000 1.403 297 R HN 0.387 nan 8.270 nan 0.000 0.831 298 V N 1.182 121.159 119.914 0.105 0.000 2.252 298 V HA -0.359 3.761 4.120 0.000 0.000 0.249 298 V C 2.555 178.698 176.094 0.083 0.000 1.056 298 V CA 1.990 64.354 62.300 0.107 0.000 1.022 298 V CB -0.419 31.523 31.823 0.198 0.000 0.641 298 V HN 0.542 nan 8.190 nan 0.000 0.445 299 K N 0.008 120.457 120.400 0.082 0.000 2.032 299 K HA -0.265 4.055 4.320 0.000 0.000 0.209 299 K C 2.087 178.723 176.600 0.060 0.000 1.048 299 K CA 2.083 58.406 56.287 0.059 0.000 0.927 299 K CB -0.103 32.423 32.500 0.044 0.000 0.712 299 K HN 0.465 nan 8.250 nan 0.000 0.441 300 E N 0.411 120.654 120.200 0.071 0.000 2.106 300 E HA -0.118 4.232 4.350 0.000 0.000 0.192 300 E C 1.954 178.714 176.600 0.267 0.000 0.984 300 E CA 1.434 57.892 56.400 0.096 0.000 0.806 300 E CB -0.079 29.593 29.700 -0.047 0.000 0.750 300 E HN 0.347 nan 8.360 nan 0.000 0.458 301 M N -0.186 119.551 119.600 0.229 0.000 2.117 301 M HA -0.139 4.341 4.480 0.000 0.000 0.262 301 M C 2.037 178.357 176.300 0.033 0.000 1.065 301 M CA 1.299 56.634 55.300 0.058 0.000 1.114 301 M CB -0.281 32.238 32.600 -0.136 0.000 1.361 301 M HN 0.109 nan 8.290 nan 0.000 0.408 302 L N -0.264 120.986 121.223 0.044 0.000 2.046 302 L HA -0.210 4.130 4.340 0.000 0.000 0.208 302 L C 2.228 179.124 176.870 0.044 0.000 1.077 302 L CA 1.390 56.255 54.840 0.042 0.000 0.747 302 L CB -0.642 41.447 42.059 0.050 0.000 0.896 302 L HN 0.339 nan 8.230 nan 0.000 0.432 303 E N -0.561 119.673 120.200 0.057 0.000 2.204 303 E HA -0.137 4.213 4.350 0.000 0.000 0.194 303 E C 1.934 178.568 176.600 0.057 0.000 0.989 303 E CA 1.141 57.570 56.400 0.048 0.000 0.824 303 E CB 0.062 29.785 29.700 0.039 0.000 0.756 303 E HN 0.320 nan 8.360 nan 0.000 0.477 304 S N -0.832 114.922 115.700 0.089 0.000 2.575 304 S HA 0.160 4.630 4.470 0.000 0.000 0.215 304 S C 1.116 175.733 174.600 0.028 0.000 0.966 304 S CA 0.434 58.688 58.200 0.091 0.000 0.911 304 S CB 0.960 64.286 63.200 0.209 0.000 0.780 304 S HN 0.470 nan 8.310 nan 0.000 0.514 305 G N 1.850 110.653 108.800 0.006 0.000 2.176 305 G HA2 -0.250 3.710 3.960 0.000 0.000 0.252 305 G HA3 -0.250 3.710 3.960 0.000 0.000 0.252 305 G C -0.028 174.837 174.900 -0.060 0.000 1.024 305 G CA -0.154 44.931 45.100 -0.026 0.000 0.755 305 G HN 0.516 nan 8.290 nan 0.000 0.507 306 I N 0.844 121.366 120.570 -0.080 0.000 2.342 306 I HA 0.152 4.322 4.170 0.000 0.000 0.291 306 I C 0.861 176.924 176.117 -0.091 0.000 1.010 306 I CA -0.610 60.629 61.300 -0.100 0.000 1.308 306 I CB 1.135 38.987 38.000 -0.247 0.000 1.400 306 I HN 0.201 nan 8.210 nan 0.000 0.488 307 N N 6.383 125.044 118.700 -0.066 0.000 2.438 307 N HA 0.142 4.882 4.740 0.000 0.000 0.267 307 N C -1.250 174.271 175.510 0.018 0.000 1.222 307 N CA 0.066 53.030 53.050 -0.144 0.000 0.930 307 N CB 0.989 39.386 38.487 -0.150 0.000 1.083 307 N HN 0.346 nan 8.380 nan 0.000 0.476 308 V N 4.612 124.519 119.914 -0.010 0.000 2.876 308 V HA 0.672 4.792 4.120 0.000 0.000 0.312 308 V C -0.371 175.768 176.094 0.075 0.000 1.085 308 V CA -0.462 61.892 62.300 0.090 0.000 0.945 308 V CB 1.367 33.225 31.823 0.060 0.000 1.017 308 V HN 0.945 nan 8.190 nan 0.000 0.428 309 C N 3.617 122.943 119.300 0.044 0.000 3.323 309 C HA 0.829 5.289 4.460 0.000 0.000 0.324 309 C C -1.408 173.637 174.990 0.091 0.000 1.428 309 C CA -0.906 58.089 59.018 -0.039 0.000 1.368 309 C CB 1.472 29.232 27.740 0.033 0.000 1.731 309 C HN 0.678 nan 8.230 nan 0.000 0.455 310 F N 1.017 120.963 119.950 -0.006 0.000 2.495 310 F HA 0.789 5.316 4.527 0.000 0.000 0.327 310 F C 0.779 176.543 175.800 -0.059 0.000 1.103 310 F CA -0.373 57.597 58.000 -0.051 0.000 0.949 310 F CB 1.823 40.788 39.000 -0.059 0.000 1.142 310 F HN 1.155 nan 8.300 nan 0.000 0.457 311 G N 0.008 108.859 108.800 0.085 0.000 2.537 311 G HA2 0.321 4.282 3.960 0.000 0.000 0.308 311 G HA3 0.321 4.282 3.960 0.000 0.000 0.308 311 G C -0.246 174.631 174.900 -0.039 0.000 1.237 311 G CA -0.364 44.753 45.100 0.028 0.000 0.968 311 G HN 0.782 nan 8.290 nan 0.000 0.481 312 H N -0.940 118.088 119.070 -0.069 0.000 2.497 312 H HA 0.051 4.607 4.556 0.000 0.000 0.282 312 H C 1.708 176.953 175.328 -0.139 0.000 1.003 312 H CA 1.401 57.381 56.048 -0.113 0.000 1.307 312 H CB 0.452 30.188 29.762 -0.043 0.000 1.437 312 H HN 0.664 nan 8.280 nan 0.000 0.544 313 D N -0.519 119.955 120.400 0.124 0.000 4.018 313 D HA -0.239 4.401 4.640 0.000 0.000 0.207 313 D C -0.764 175.689 176.300 0.255 0.000 1.219 313 D CA 2.248 56.341 54.000 0.155 0.000 2.366 313 D CB -1.262 39.494 40.800 -0.072 0.000 1.202 313 D HN 0.563 nan 8.370 nan 0.000 0.414 314 D N -0.852 119.682 120.400 0.223 0.000 2.738 314 D HA 0.636 5.276 4.640 0.000 0.000 0.237 314 D C -0.977 175.524 176.300 0.335 0.000 1.123 314 D CA -0.544 53.617 54.000 0.270 0.000 0.856 314 D CB 2.443 43.441 40.800 0.330 0.000 1.552 314 D HN -0.002 nan 8.370 nan 0.000 0.480 315 V N 2.980 123.046 119.914 0.253 0.000 2.380 315 V HA 0.297 4.417 4.120 0.000 0.000 0.286 315 V C -0.612 175.701 176.094 0.365 0.000 1.015 315 V CA -0.798 61.669 62.300 0.280 0.000 0.834 315 V CB 0.674 32.529 31.823 0.053 0.000 1.009 315 V HN 0.806 nan 8.190 nan 0.000 0.428 316 F N 4.578 124.685 119.950 0.261 0.000 2.667 316 F HA -0.238 4.289 4.527 0.000 0.000 0.250 316 F C 0.132 175.996 175.800 0.107 0.000 1.029 316 F CA 1.315 59.416 58.000 0.167 0.000 0.944 316 F CB -0.352 38.739 39.000 0.153 0.000 0.994 316 F HN 0.864 nan 8.300 nan 0.000 0.842 317 D N 2.462 122.800 120.400 -0.104 0.000 2.812 317 D HA 0.411 5.051 4.640 0.000 0.000 0.318 317 D C -2.485 173.691 176.300 -0.206 0.000 1.234 317 D CA -0.568 53.343 54.000 -0.148 0.000 0.989 317 D CB 0.409 41.228 40.800 0.033 0.000 1.442 317 D HN -0.079 nan 8.370 nan 0.000 0.537 318 P HA -0.089 nan 4.420 nan 0.000 0.221 318 P C 0.628 177.658 177.300 -0.451 0.000 1.145 318 P CA 1.268 64.058 63.100 -0.518 0.000 0.795 318 P CB 0.127 31.311 31.700 -0.861 0.000 0.775 319 W N -2.225 119.101 121.300 0.044 0.000 3.177 319 W HA 0.250 4.910 4.660 0.000 0.000 0.309 319 W C 0.217 176.941 176.519 0.342 0.000 1.224 319 W CA 0.098 57.516 57.345 0.121 0.000 1.718 319 W CB 0.080 29.547 29.460 0.012 0.000 1.078 319 W HN -0.072 nan 8.180 nan 0.000 0.618 320 Y N 1.959 122.406 120.300 0.244 0.000 2.262 320 Y HA 0.181 4.731 4.550 0.000 0.000 0.317 320 Y C -2.014 173.934 175.900 0.081 0.000 1.230 320 Y CA -1.277 56.922 58.100 0.165 0.000 1.166 320 Y CB 1.637 40.228 38.460 0.218 0.000 1.254 320 Y HN -0.314 nan 8.280 nan 0.000 0.405 321 P HA 0.017 nan 4.420 nan 0.000 0.245 321 P C -0.230 177.073 177.300 0.005 0.000 1.212 321 P CA 0.979 63.988 63.100 -0.151 0.000 0.774 321 P CB 1.095 32.745 31.700 -0.084 0.000 0.999 322 L N -1.576 119.407 121.223 -0.401 0.000 2.422 322 L HA 0.793 5.133 4.340 0.000 0.000 0.263 322 L C 0.466 177.563 176.870 0.378 0.000 1.110 322 L CA -0.480 54.313 54.840 -0.080 0.000 1.065 322 L CB 0.641 42.519 42.059 -0.303 0.000 1.701 322 L HN -0.028 nan 8.230 nan 0.000 0.548 323 G N -0.304 108.751 108.800 0.424 0.000 2.674 323 G HA2 0.031 3.991 3.960 0.000 0.000 0.686 323 G HA3 0.031 3.991 3.960 0.000 0.000 0.686 323 G C -0.252 174.840 174.900 0.319 0.000 1.195 323 G CA -0.203 45.217 45.100 0.534 0.000 0.776 323 G HN 0.840 nan 8.290 nan 0.000 0.654 324 T N -1.550 113.140 114.554 0.228 0.000 3.337 324 T HA 0.681 5.031 4.350 0.000 0.000 0.299 324 T C 1.290 176.096 174.700 0.178 0.000 0.998 324 T CA 1.441 63.559 62.100 0.031 0.000 0.948 324 T CB 0.467 69.208 68.868 -0.211 0.000 1.170 324 T HN 2.693 nan 8.240 nan 0.000 0.508 325 A N 0.899 123.792 122.820 0.122 0.000 2.822 325 A HA -0.212 4.108 4.320 0.000 0.000 0.287 325 A C 0.173 177.832 177.584 0.126 0.000 1.479 325 A CA 0.851 52.887 52.037 -0.001 0.000 0.779 325 A CB -2.749 16.322 19.000 0.119 0.000 1.022 325 A HN 0.783 nan 8.150 nan 0.000 0.532 326 N N -0.346 118.460 118.700 0.176 0.000 2.437 326 N HA 0.599 5.339 4.740 0.000 0.000 0.259 326 N C 1.318 176.827 175.510 -0.002 0.000 0.983 326 N CA -0.698 52.385 53.050 0.056 0.000 0.937 326 N CB 0.261 38.755 38.487 0.011 0.000 1.122 326 N HN 0.234 nan 8.380 nan 0.000 0.499 327 M N 2.638 122.143 119.600 -0.158 0.000 2.229 327 M HA -0.040 4.440 4.480 0.000 0.000 0.264 327 M C 1.425 177.550 176.300 -0.291 0.000 1.063 327 M CA 1.083 56.227 55.300 -0.260 0.000 1.114 327 M CB -0.841 31.474 32.600 -0.474 0.000 1.387 327 M HN 0.631 nan 8.290 nan 0.000 0.420 328 L N -0.428 120.584 121.223 -0.352 0.000 2.201 328 L HA -0.211 4.129 4.340 0.000 0.000 0.212 328 L C 2.627 179.451 176.870 -0.078 0.000 1.105 328 L CA 1.044 55.770 54.840 -0.191 0.000 0.775 328 L CB -0.471 41.509 42.059 -0.133 0.000 0.913 328 L HN 0.429 nan 8.230 nan 0.000 0.440 329 Q N -0.302 119.442 119.800 -0.093 0.000 2.083 329 Q HA -0.151 4.189 4.340 0.000 0.000 0.198 329 Q C 2.270 178.227 176.000 -0.072 0.000 0.969 329 Q CA 1.328 57.080 55.803 -0.086 0.000 0.838 329 Q CB 0.186 28.875 28.738 -0.081 0.000 0.900 329 Q HN 0.312 nan 8.270 nan 0.000 0.436 330 V N 1.253 121.099 119.914 -0.113 0.000 2.287 330 V HA -0.279 3.842 4.120 0.000 0.000 0.248 330 V C 2.328 178.364 176.094 -0.097 0.000 1.053 330 V CA 1.675 63.865 62.300 -0.182 0.000 1.027 330 V CB -0.687 31.039 31.823 -0.163 0.000 0.646 330 V HN 0.432 nan 8.190 nan 0.000 0.447 331 L N -0.177 121.081 121.223 0.059 0.000 2.012 331 L HA -0.228 4.112 4.340 0.000 0.000 0.210 331 L C 2.530 179.506 176.870 0.176 0.000 1.073 331 L CA 2.351 57.328 54.840 0.229 0.000 0.748 331 L CB -1.107 41.047 42.059 0.158 0.000 0.891 331 L HN 0.512 nan 8.230 nan 0.000 0.431 332 H N -0.796 118.286 119.070 0.020 0.000 2.319 332 H HA -0.263 4.293 4.556 0.000 0.000 0.297 332 H C 2.133 177.509 175.328 0.080 0.000 1.097 332 H CA 2.617 58.697 56.048 0.054 0.000 1.285 332 H CB -0.053 29.690 29.762 -0.032 0.000 1.368 332 H HN 0.423 nan 8.280 nan 0.000 0.495 333 M N 0.693 120.353 119.600 0.101 0.000 2.086 333 M HA -0.042 4.438 4.480 0.000 0.000 0.261 333 M C 2.600 178.854 176.300 -0.078 0.000 1.067 333 M CA 1.991 57.275 55.300 -0.026 0.000 1.116 333 M CB -1.014 31.525 32.600 -0.101 0.000 1.348 333 M HN 0.290 nan 8.290 nan 0.000 0.407 334 G N 0.010 108.689 108.800 -0.202 0.000 2.418 334 G HA2 -0.175 3.785 3.960 0.000 0.000 0.217 334 G HA3 -0.175 3.785 3.960 0.000 0.000 0.217 334 G C 1.522 176.469 174.900 0.077 0.000 1.158 334 G CA 1.159 46.089 45.100 -0.283 0.000 0.771 334 G HN 0.512 nan 8.290 nan 0.000 0.545 335 L N -0.514 120.798 121.223 0.149 0.000 2.083 335 L HA -0.081 4.259 4.340 0.000 0.000 0.209 335 L C 2.720 179.578 176.870 -0.020 0.000 1.083 335 L CA 1.207 56.095 54.840 0.079 0.000 0.752 335 L CB -0.489 41.577 42.059 0.011 0.000 0.899 335 L HN 0.209 nan 8.230 nan 0.000 0.433 336 H N -0.661 118.346 119.070 -0.105 0.000 2.299 336 H HA -0.141 4.415 4.556 0.000 0.000 0.302 336 H C 2.249 177.550 175.328 -0.044 0.000 1.078 336 H CA 1.948 57.937 56.048 -0.099 0.000 1.323 336 H CB -0.428 29.244 29.762 -0.150 0.000 1.381 336 H HN 0.209 nan 8.280 nan 0.000 0.498 337 V N -2.229 117.737 119.914 0.087 0.000 2.515 337 V HA -0.189 3.931 4.120 0.000 0.000 0.250 337 V C 1.991 178.115 176.094 0.051 0.000 1.058 337 V CA 1.702 64.028 62.300 0.043 0.000 1.064 337 V CB -1.029 30.786 31.823 -0.013 0.000 0.675 337 V HN 0.454 nan 8.190 nan 0.000 0.461 338 C N 0.382 119.718 119.300 0.060 0.000 2.626 338 C HA 0.289 4.749 4.460 0.000 0.000 0.266 338 C C 1.356 176.382 174.990 0.060 0.000 1.317 338 C CA 0.165 59.234 59.018 0.084 0.000 1.716 338 C CB -1.898 25.924 27.740 0.136 0.000 1.819 338 C HN 0.805 nan 8.230 nan 0.000 0.578 339 Q N -0.615 119.203 119.800 0.031 0.000 2.463 339 Q HA -0.204 4.136 4.340 0.000 0.000 0.299 339 Q C -0.404 175.596 176.000 -0.000 0.000 1.353 339 Q CA 0.397 56.200 55.803 0.002 0.000 0.828 339 Q CB -1.542 27.205 28.738 0.015 0.000 1.157 339 Q HN 0.682 nan 8.270 nan 0.000 0.436 340 L N 0.503 121.725 121.223 -0.001 0.000 2.657 340 L HA 0.223 4.563 4.340 0.000 0.000 0.239 340 L C 0.868 177.721 176.870 -0.028 0.000 1.215 340 L CA -0.296 54.547 54.840 0.005 0.000 1.161 340 L CB 0.194 42.274 42.059 0.034 0.000 1.436 340 L HN 0.313 nan 8.230 nan 0.000 0.414 341 M N -0.010 119.568 119.600 -0.038 0.000 2.404 341 M HA 0.251 4.731 4.480 0.000 0.000 0.271 341 M C 1.001 177.310 176.300 0.015 0.000 1.128 341 M CA -0.024 55.244 55.300 -0.052 0.000 0.982 341 M CB 0.330 32.869 32.600 -0.102 0.000 1.445 341 M HN 0.320 nan 8.290 nan 0.000 0.495 342 G N -0.911 107.906 108.800 0.030 0.000 2.503 342 G HA2 0.130 4.090 3.960 0.000 0.000 0.257 342 G HA3 0.130 4.090 3.960 0.000 0.000 0.257 342 G C 0.311 175.267 174.900 0.094 0.000 1.214 342 G CA -0.308 44.831 45.100 0.065 0.000 0.839 342 G HN 0.330 nan 8.290 nan 0.000 0.559 343 Y N 1.594 121.902 120.300 0.013 0.000 2.081 343 Y HA -0.209 4.341 4.550 0.000 0.000 0.280 343 Y C 2.609 178.526 175.900 0.029 0.000 1.163 343 Y CA 2.810 60.898 58.100 -0.020 0.000 1.135 343 Y CB -0.367 37.997 38.460 -0.159 0.000 0.970 343 Y HN 0.494 nan 8.280 nan 0.000 0.498 344 G N -0.845 107.999 108.800 0.073 0.000 2.422 344 G HA2 -0.243 3.717 3.960 0.000 0.000 0.218 344 G HA3 -0.243 3.717 3.960 0.000 0.000 0.218 344 G C 1.415 176.296 174.900 -0.033 0.000 1.146 344 G CA 0.878 45.987 45.100 0.015 0.000 0.769 344 G HN 0.525 nan 8.290 nan 0.000 0.547 345 Q N -0.266 119.528 119.800 -0.009 0.000 2.124 345 Q HA 0.021 4.361 4.340 0.000 0.000 0.202 345 Q C 2.556 178.540 176.000 -0.027 0.000 0.977 345 Q CA 0.922 56.719 55.803 -0.010 0.000 0.850 345 Q CB -0.160 28.581 28.738 0.005 0.000 0.901 345 Q HN 0.525 nan 8.270 nan 0.000 0.429 346 I N 0.732 121.284 120.570 -0.030 0.000 2.202 346 I HA -0.249 3.922 4.170 0.000 0.000 0.242 346 I C 2.153 178.249 176.117 -0.034 0.000 1.091 346 I CA 0.979 62.269 61.300 -0.016 0.000 1.368 346 I CB -0.251 37.786 38.000 0.063 0.000 1.058 346 I HN 0.220 nan 8.210 nan 0.000 0.410 347 N N 1.105 119.743 118.700 -0.103 0.000 2.104 347 N HA -0.215 4.525 4.740 0.000 0.000 0.190 347 N C 1.315 176.805 175.510 -0.034 0.000 1.024 347 N CA 1.578 54.576 53.050 -0.087 0.000 0.853 347 N CB -0.078 38.274 38.487 -0.224 0.000 1.008 347 N HN 0.176 nan 8.380 nan 0.000 0.424 348 D N -0.995 119.380 120.400 -0.042 0.000 2.363 348 D HA 0.052 4.692 4.640 0.000 0.000 0.220 348 D C 1.665 177.926 176.300 -0.064 0.000 0.994 348 D CA 0.488 54.465 54.000 -0.038 0.000 0.890 348 D CB -0.634 40.147 40.800 -0.031 0.000 0.906 348 D HN 0.432 nan 8.370 nan 0.000 0.530 349 G N 0.883 109.652 108.800 -0.051 0.000 2.475 349 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 349 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 349 G C 1.656 176.517 174.900 -0.065 0.000 1.125 349 G CA 0.213 45.275 45.100 -0.064 0.000 0.755 349 G HN 0.305 nan 8.290 nan 0.000 0.565 350 L N 0.141 121.361 121.223 -0.004 0.000 2.129 350 L HA -0.161 4.179 4.340 0.000 0.000 0.212 350 L C 2.619 179.492 176.870 0.005 0.000 1.087 350 L CA 1.236 56.114 54.840 0.062 0.000 0.757 350 L CB -0.561 41.567 42.059 0.114 0.000 0.896 350 L HN 0.348 nan 8.230 nan 0.000 0.434 351 N N 0.042 118.675 118.700 -0.112 0.000 2.205 351 N HA -0.188 4.552 4.740 0.000 0.000 0.186 351 N C 1.774 177.011 175.510 -0.455 0.000 1.015 351 N CA 0.793 53.674 53.050 -0.282 0.000 0.862 351 N CB -0.116 38.051 38.487 -0.533 0.000 0.986 351 N HN 0.306 nan 8.380 nan 0.000 0.429 352 L N 0.817 121.794 121.223 -0.411 0.000 2.456 352 L HA -0.028 4.312 4.340 0.000 0.000 0.224 352 L C 1.534 178.292 176.870 -0.187 0.000 1.148 352 L CA 0.702 55.299 54.840 -0.404 0.000 0.825 352 L CB -0.237 41.398 42.059 -0.706 0.000 0.937 352 L HN 0.371 nan 8.230 nan 0.000 0.450 353 I N -5.215 115.326 120.570 -0.049 0.000 4.050 353 I HA 0.212 4.382 4.170 0.000 0.000 0.327 353 I C 1.022 177.255 176.117 0.194 0.000 1.473 353 I CA 0.091 61.434 61.300 0.073 0.000 1.124 353 I CB 0.027 38.053 38.000 0.043 0.000 1.129 353 I HN 0.031 nan 8.210 nan 0.000 0.428 354 T N -2.807 111.817 114.554 0.117 0.000 2.977 354 T HA 0.239 4.589 4.350 0.000 0.000 0.152 354 T C 1.411 176.088 174.700 -0.038 0.000 0.867 354 T CA 0.455 62.627 62.100 0.121 0.000 0.917 354 T CB -0.145 68.771 68.868 0.081 0.000 2.051 354 T HN 0.166 nan 8.240 nan 0.000 0.350 355 H N 0.785 119.934 119.070 0.131 0.000 2.353 355 H HA -0.003 4.553 4.556 0.000 0.000 0.298 355 H C 2.295 177.658 175.328 0.058 0.000 1.103 355 H CA 2.407 58.513 56.048 0.097 0.000 1.293 355 H CB -0.506 29.356 29.762 0.167 0.000 1.372 355 H HN 0.604 nan 8.280 nan 0.000 0.501 356 H N -0.887 118.203 119.070 0.033 0.000 2.389 356 H HA -0.059 4.497 4.556 0.000 0.000 0.299 356 H C 2.122 177.394 175.328 -0.093 0.000 1.081 356 H CA 0.776 56.803 56.048 -0.035 0.000 1.345 356 H CB 0.257 29.989 29.762 -0.050 0.000 1.393 356 H HN 0.259 nan 8.280 nan 0.000 0.520 357 S N 0.465 116.170 115.700 0.009 0.000 2.406 357 S HA -0.078 4.392 4.470 0.000 0.000 0.228 357 S C 2.428 176.903 174.600 -0.208 0.000 1.020 357 S CA 0.622 58.778 58.200 -0.074 0.000 0.965 357 S CB -0.048 63.126 63.200 -0.044 0.000 0.798 357 S HN 0.482 nan 8.310 nan 0.000 0.488 358 A N 2.026 124.605 122.820 -0.402 0.000 1.902 358 A HA -0.111 4.209 4.320 0.000 0.000 0.217 358 A C 2.061 179.444 177.584 -0.335 0.000 1.181 358 A CA 1.623 53.278 52.037 -0.638 0.000 0.623 358 A CB -0.528 17.661 19.000 -1.352 0.000 0.818 358 A HN 0.449 nan 8.150 nan 0.000 0.443 359 R N -0.809 119.571 120.500 -0.200 0.000 2.096 359 R HA -0.110 4.230 4.340 0.000 0.000 0.235 359 R C 2.033 178.261 176.300 -0.121 0.000 1.127 359 R CA 1.975 58.002 56.100 -0.123 0.000 0.968 359 R CB -0.619 29.635 30.300 -0.077 0.000 0.861 359 R HN 0.439 nan 8.270 nan 0.000 0.440 360 T N 0.950 115.435 114.554 -0.116 0.000 2.788 360 T HA -0.101 4.249 4.350 0.000 0.000 0.268 360 T C 1.208 175.833 174.700 -0.125 0.000 1.044 360 T CA 0.984 63.019 62.100 -0.108 0.000 1.139 360 T CB -0.025 68.794 68.868 -0.082 0.000 0.867 360 T HN 0.095 nan 8.240 nan 0.000 0.454 361 L N 1.447 122.581 121.223 -0.148 0.000 2.591 361 L HA 0.309 4.650 4.340 0.000 0.000 0.228 361 L C 1.044 177.832 176.870 -0.136 0.000 1.133 361 L CA 0.354 55.106 54.840 -0.147 0.000 0.880 361 L CB -0.999 40.965 42.059 -0.159 0.000 1.033 361 L HN 0.372 nan 8.230 nan 0.000 0.450 362 N N 0.373 118.995 118.700 -0.131 0.000 2.735 362 N HA -0.212 4.528 4.740 0.000 0.000 0.248 362 N C -0.279 175.170 175.510 -0.102 0.000 1.083 362 N CA -0.159 52.829 53.050 -0.103 0.000 0.703 362 N CB -0.673 37.764 38.487 -0.085 0.000 1.005 362 N HN 0.267 nan 8.380 nan 0.000 0.550 363 L N 0.912 122.046 121.223 -0.147 0.000 2.453 363 L HA 0.023 4.363 4.340 0.000 0.000 0.272 363 L C 1.585 178.418 176.870 -0.061 0.000 1.182 363 L CA 0.036 54.794 54.840 -0.137 0.000 0.858 363 L CB 0.834 42.725 42.059 -0.280 0.000 1.120 363 L HN 0.232 nan 8.230 nan 0.000 0.474 364 Q N 0.852 120.639 119.800 -0.021 0.000 2.352 364 Q HA 0.103 4.443 4.340 0.000 0.000 0.212 364 Q C -0.351 175.670 176.000 0.034 0.000 0.888 364 Q CA 0.359 56.165 55.803 0.005 0.000 0.934 364 Q CB 0.632 29.370 28.738 0.001 0.000 1.093 364 Q HN 0.533 nan 8.270 nan 0.000 0.523 365 D N 0.044 120.479 120.400 0.057 0.000 2.400 365 D HA 0.200 4.840 4.640 0.000 0.000 0.272 365 D C -1.754 174.627 176.300 0.134 0.000 1.220 365 D CA -0.543 53.503 54.000 0.077 0.000 0.897 365 D CB -0.084 40.757 40.800 0.067 0.000 1.134 365 D HN -0.081 nan 8.370 nan 0.000 0.507 366 Y N 1.404 121.686 120.300 -0.031 0.000 2.442 366 Y HA 0.545 5.095 4.550 0.000 0.000 0.330 366 Y C -0.232 175.662 175.900 -0.010 0.000 1.100 366 Y CA 0.256 58.327 58.100 -0.049 0.000 1.034 366 Y CB 1.766 40.140 38.460 -0.142 0.000 1.285 366 Y HN 0.456 nan 8.280 nan 0.000 0.440 367 G N 4.511 113.054 108.800 -0.428 0.000 2.465 367 G HA2 0.043 4.003 3.960 0.000 0.000 0.681 367 G HA3 0.043 4.003 3.960 0.000 0.000 0.681 367 G C -1.947 172.866 174.900 -0.145 0.000 1.340 367 G CA -0.858 44.128 45.100 -0.189 0.000 0.884 367 G HN 0.574 nan 8.290 nan 0.000 0.650 368 I N 1.668 122.178 120.570 -0.101 0.000 2.293 368 I HA 0.546 4.716 4.170 0.000 0.000 0.299 368 I C 0.895 176.974 176.117 -0.064 0.000 1.153 368 I CA 0.245 61.489 61.300 -0.095 0.000 1.302 368 I CB -0.485 37.451 38.000 -0.107 0.000 1.460 368 I HN 1.146 nan 8.210 nan 0.000 0.552 369 A N 4.738 127.532 122.820 -0.043 0.000 2.549 369 A HA 0.821 5.141 4.320 0.000 0.000 0.297 369 A C -0.177 177.402 177.584 -0.008 0.000 1.061 369 A CA -0.681 51.342 52.037 -0.024 0.000 0.690 369 A CB 1.309 20.302 19.000 -0.012 0.000 1.287 369 A HN 0.638 nan 8.150 nan 0.000 0.402 370 A N 0.195 123.018 122.820 0.005 0.000 2.546 370 A HA 0.491 4.811 4.320 0.000 0.000 0.243 370 A C 1.620 179.209 177.584 0.009 0.000 1.063 370 A CA 1.293 53.338 52.037 0.014 0.000 0.757 370 A CB -0.583 18.430 19.000 0.022 0.000 0.991 370 A HN 2.865 nan 8.150 nan 0.000 0.503 371 G N 2.194 111.000 108.800 0.009 0.000 2.258 371 G HA2 -0.246 3.715 3.960 0.000 0.000 0.233 371 G HA3 -0.246 3.715 3.960 0.000 0.000 0.233 371 G C 0.266 175.169 174.900 0.004 0.000 1.006 371 G CA 0.298 45.401 45.100 0.006 0.000 0.620 371 G HN 0.906 nan 8.290 nan 0.000 0.511 372 N N 0.856 119.556 118.700 0.001 0.000 2.467 372 N HA 0.475 5.215 4.740 0.000 0.000 0.262 372 N C 0.355 175.861 175.510 -0.006 0.000 1.234 372 N CA 0.024 53.073 53.050 -0.002 0.000 0.952 372 N CB 0.543 39.023 38.487 -0.013 0.000 1.158 372 N HN 0.246 nan 8.380 nan 0.000 0.463 373 S N 0.671 116.370 115.700 -0.003 0.000 2.573 373 S HA 0.072 4.542 4.470 0.000 0.000 0.277 373 S C 0.341 174.928 174.600 -0.022 0.000 1.346 373 S CA -0.691 57.505 58.200 -0.007 0.000 1.034 373 S CB 0.787 63.988 63.200 0.002 0.000 0.879 373 S HN 0.647 nan 8.310 nan 0.000 0.528 374 A N 3.421 126.227 122.820 -0.023 0.000 3.037 374 A HA 0.257 4.577 4.320 0.000 0.000 0.272 374 A C -0.178 177.382 177.584 -0.040 0.000 1.723 374 A CA -0.570 51.447 52.037 -0.033 0.000 1.413 374 A CB -0.789 18.196 19.000 -0.025 0.000 1.112 374 A HN 0.606 nan 8.150 nan 0.000 0.606 375 N N 1.516 120.184 118.700 -0.053 0.000 2.476 375 N HA 0.670 5.410 4.740 0.000 0.000 0.257 375 N C -0.850 174.599 175.510 -0.102 0.000 0.970 375 N CA -0.264 52.753 53.050 -0.055 0.000 0.938 375 N CB 1.642 40.114 38.487 -0.024 0.000 1.144 375 N HN 0.538 nan 8.380 nan 0.000 0.500 376 L N -0.767 120.403 121.223 -0.088 0.000 2.775 376 L HA 0.735 5.075 4.340 0.000 0.000 0.263 376 L C -0.979 175.839 176.870 -0.087 0.000 1.017 376 L CA -1.177 53.590 54.840 -0.121 0.000 0.891 376 L CB 1.282 43.274 42.059 -0.111 0.000 1.482 376 L HN 0.397 nan 8.230 nan 0.000 0.410 377 I N -1.182 119.314 120.570 -0.124 0.000 2.892 377 I HA 0.768 4.938 4.170 0.000 0.000 0.306 377 I C -1.211 174.865 176.117 -0.067 0.000 1.078 377 I CA -1.013 60.233 61.300 -0.090 0.000 1.032 377 I CB 2.431 40.327 38.000 -0.174 0.000 1.229 377 I HN 0.575 nan 8.210 nan 0.000 0.435 378 I N 4.726 125.304 120.570 0.014 0.000 2.389 378 I HA 0.413 4.583 4.170 0.000 0.000 0.288 378 I C -0.757 175.383 176.117 0.038 0.000 0.999 378 I CA -0.568 60.761 61.300 0.049 0.000 1.129 378 I CB 1.861 39.958 38.000 0.161 0.000 1.288 378 I HN 0.387 nan 8.210 nan 0.000 0.444 379 L N 8.005 129.243 121.223 0.025 0.000 2.307 379 L HA 0.447 4.787 4.340 0.000 0.000 0.284 379 L C -2.093 174.811 176.870 0.055 0.000 1.023 379 L CA -1.703 53.164 54.840 0.045 0.000 0.810 379 L CB 1.560 43.654 42.059 0.059 0.000 1.231 379 L HN 0.351 nan 8.230 nan 0.000 0.423 380 P HA 0.207 nan 4.420 nan 0.000 0.230 380 P C -0.783 176.555 177.300 0.063 0.000 1.791 380 P CA 0.185 63.316 63.100 0.052 0.000 1.020 380 P CB 0.390 32.109 31.700 0.032 0.000 1.977 381 A N 1.284 124.147 122.820 0.073 0.000 2.606 381 A HA 0.387 4.707 4.320 0.000 0.000 0.293 381 A C 0.833 178.473 177.584 0.095 0.000 1.082 381 A CA -0.548 51.541 52.037 0.086 0.000 0.685 381 A CB 0.962 20.015 19.000 0.087 0.000 1.284 381 A HN 0.103 nan 8.150 nan 0.000 0.408 382 E N 0.390 120.658 120.200 0.113 0.000 2.158 382 E HA -0.018 4.332 4.350 0.000 0.000 0.191 382 E C 0.460 177.137 176.600 0.127 0.000 0.982 382 E CA 1.272 57.744 56.400 0.119 0.000 0.823 382 E CB 0.012 29.791 29.700 0.132 0.000 0.766 382 E HN 0.736 nan 8.360 nan 0.000 0.468 383 N N -2.877 115.908 118.700 0.142 0.000 3.339 383 N HA 0.079 4.819 4.740 0.000 0.000 0.275 383 N C 0.767 176.356 175.510 0.131 0.000 1.514 383 N CA -0.360 52.772 53.050 0.136 0.000 0.879 383 N CB 0.629 39.215 38.487 0.164 0.000 1.557 383 N HN -0.079 nan 8.380 nan 0.000 0.524 384 G N 0.232 109.098 108.800 0.109 0.000 2.442 384 G HA2 -0.250 3.710 3.960 0.000 0.000 0.219 384 G HA3 -0.250 3.710 3.960 0.000 0.000 0.219 384 G C 0.941 175.887 174.900 0.078 0.000 1.141 384 G CA 0.796 45.949 45.100 0.088 0.000 0.763 384 G HN 0.493 nan 8.290 nan 0.000 0.554 385 F N 1.789 121.699 119.950 -0.065 0.000 2.069 385 F HA -0.103 4.424 4.527 0.000 0.000 0.298 385 F C 2.237 178.045 175.800 0.013 0.000 1.113 385 F CA 2.089 60.028 58.000 -0.102 0.000 1.214 385 F CB -0.284 38.563 39.000 -0.256 0.000 0.978 385 F HN 0.227 nan 8.300 nan 0.000 0.474 386 D N 0.186 120.707 120.400 0.202 0.000 2.117 386 D HA -0.188 4.452 4.640 0.000 0.000 0.197 386 D C 2.229 178.537 176.300 0.013 0.000 0.987 386 D CA 1.558 55.632 54.000 0.124 0.000 0.829 386 D CB -0.435 40.491 40.800 0.210 0.000 0.961 386 D HN 0.339 nan 8.370 nan 0.000 0.460 387 A N 0.652 123.496 122.820 0.042 0.000 1.902 387 A HA -0.122 4.198 4.320 0.000 0.000 0.217 387 A C 2.231 179.815 177.584 -0.001 0.000 1.181 387 A CA 1.227 53.291 52.037 0.045 0.000 0.623 387 A CB -0.834 18.223 19.000 0.096 0.000 0.818 387 A HN 0.415 nan 8.150 nan 0.000 0.443 388 L N -0.245 120.949 121.223 -0.048 0.000 2.027 388 L HA -0.118 4.222 4.340 0.000 0.000 0.206 388 L C 2.478 179.289 176.870 -0.097 0.000 1.074 388 L CA 2.402 57.204 54.840 -0.063 0.000 0.745 388 L CB -0.995 41.010 42.059 -0.090 0.000 0.898 388 L HN 0.559 nan 8.230 nan 0.000 0.433 389 R N -0.060 120.290 120.500 -0.250 0.000 2.083 389 R HA -0.166 4.174 4.340 0.000 0.000 0.237 389 R C 2.097 178.336 176.300 -0.101 0.000 1.137 389 R CA 1.675 57.641 56.100 -0.223 0.000 0.951 389 R CB -0.081 29.991 30.300 -0.381 0.000 0.851 389 R HN 0.366 nan 8.270 nan 0.000 0.434 390 R N 0.181 120.634 120.500 -0.078 0.000 2.317 390 R HA 0.079 4.419 4.340 0.000 0.000 0.208 390 R C -0.111 176.139 176.300 -0.084 0.000 0.914 390 R CA -0.060 55.999 56.100 -0.068 0.000 1.060 390 R CB 0.464 30.762 30.300 -0.003 0.000 1.015 390 R HN 0.232 nan 8.270 nan 0.000 0.498 391 Q N 0.569 120.325 119.800 -0.073 0.000 2.439 391 Q HA -0.130 4.210 4.340 0.000 0.000 0.325 391 Q C -0.038 175.934 176.000 -0.048 0.000 1.372 391 Q CA 1.029 56.787 55.803 -0.076 0.000 0.909 391 Q CB -2.088 26.568 28.738 -0.137 0.000 1.167 391 Q HN 0.351 nan 8.270 nan 0.000 0.418 392 V N -1.070 118.840 119.914 -0.006 0.000 2.963 392 V HA 0.535 4.655 4.120 0.000 0.000 0.306 392 V C -1.029 175.084 176.094 0.033 0.000 1.077 392 V CA -1.042 61.267 62.300 0.015 0.000 1.124 392 V CB 0.556 32.404 31.823 0.041 0.000 0.987 392 V HN 0.185 nan 8.190 nan 0.000 0.487 393 P HA 0.347 nan 4.420 nan 0.000 0.282 393 P C -0.732 176.600 177.300 0.054 0.000 1.287 393 P CA -0.540 62.576 63.100 0.026 0.000 0.792 393 P CB 1.157 32.850 31.700 -0.012 0.000 1.163 394 V N 1.980 121.931 119.914 0.061 0.000 2.368 394 V HA 0.125 4.245 4.120 0.000 0.000 0.266 394 V C 2.043 178.119 176.094 -0.030 0.000 1.045 394 V CA -0.023 62.311 62.300 0.057 0.000 0.899 394 V CB 0.379 32.263 31.823 0.101 0.000 1.006 394 V HN 0.568 nan 8.190 nan 0.000 0.470 395 R N 4.724 125.183 120.500 -0.068 0.000 2.073 395 R HA -0.037 4.303 4.340 0.000 0.000 0.234 395 R C -0.309 175.707 176.300 -0.473 0.000 1.134 395 R CA 1.730 57.678 56.100 -0.254 0.000 0.952 395 R CB 0.014 30.200 30.300 -0.190 0.000 0.850 395 R HN 0.628 nan 8.270 nan 0.000 0.433 396 Y N -1.943 118.366 120.300 0.016 0.000 2.504 396 Y HA 0.393 4.943 4.550 0.000 0.000 0.344 396 Y C -0.854 175.050 175.900 0.007 0.000 1.023 396 Y CA -1.014 57.095 58.100 0.015 0.000 1.020 396 Y CB 2.329 40.794 38.460 0.009 0.000 1.282 396 Y HN -0.132 nan 8.280 nan 0.000 0.454 397 S N 2.211 118.024 115.700 0.189 0.000 2.552 397 S HA 0.760 5.230 4.470 0.000 0.000 0.314 397 S C -1.563 173.102 174.600 0.108 0.000 1.099 397 S CA -0.482 57.785 58.200 0.111 0.000 1.070 397 S CB 0.609 63.871 63.200 0.103 0.000 0.998 397 S HN 0.420 nan 8.310 nan 0.000 0.474 398 V N 5.976 125.923 119.914 0.056 0.000 2.459 398 V HA 0.645 4.765 4.120 0.000 0.000 0.295 398 V C 0.057 176.158 176.094 0.011 0.000 1.029 398 V CA -0.765 61.553 62.300 0.031 0.000 0.874 398 V CB 1.644 33.464 31.823 -0.005 0.000 0.985 398 V HN 0.858 nan 8.190 nan 0.000 0.438 399 R N 2.940 123.448 120.500 0.014 0.000 2.538 399 R HA 0.558 4.898 4.340 0.000 0.000 0.292 399 R C 0.677 176.960 176.300 -0.028 0.000 1.008 399 R CA 0.284 56.377 56.100 -0.011 0.000 0.896 399 R CB 1.625 31.921 30.300 -0.008 0.000 1.187 399 R HN 1.042 nan 8.270 nan 0.000 0.440 400 G N 2.245 111.025 108.800 -0.034 0.000 2.225 400 G HA2 -0.261 3.699 3.960 0.000 0.000 0.267 400 G HA3 -0.261 3.699 3.960 0.000 0.000 0.267 400 G C 0.770 175.654 174.900 -0.027 0.000 1.024 400 G CA 0.591 45.669 45.100 -0.036 0.000 0.784 400 G HN 1.532 nan 8.290 nan 0.000 0.507 401 G N -1.768 107.018 108.800 -0.023 0.000 2.162 401 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 401 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 401 G C 0.221 175.111 174.900 -0.018 0.000 0.976 401 G CA 1.263 46.350 45.100 -0.021 0.000 0.655 401 G HN 1.058 nan 8.290 nan 0.000 0.533 402 K N -0.309 120.086 120.400 -0.008 0.000 2.318 402 K HA 0.609 4.929 4.320 0.000 0.000 0.249 402 K C 0.018 176.639 176.600 0.035 0.000 0.942 402 K CA -1.001 55.291 56.287 0.009 0.000 0.808 402 K CB 2.868 35.377 32.500 0.015 0.000 1.189 402 K HN -0.004 nan 8.250 nan 0.000 0.428 403 V N 4.567 124.509 119.914 0.047 0.000 2.470 403 V HA 0.043 4.163 4.120 0.000 0.000 0.276 403 V C 1.102 177.280 176.094 0.139 0.000 1.040 403 V CA 0.228 62.584 62.300 0.093 0.000 1.008 403 V CB 0.088 31.973 31.823 0.103 0.000 0.990 403 V HN 0.732 nan 8.190 nan 0.000 0.477 404 I N 2.170 122.841 120.570 0.169 0.000 4.082 404 I HA 0.764 4.934 4.170 0.000 0.000 0.337 404 I C 0.573 176.799 176.117 0.182 0.000 1.352 404 I CA 0.068 61.509 61.300 0.235 0.000 1.097 404 I CB 0.463 38.679 38.000 0.361 0.000 1.048 404 I HN 0.527 nan 8.210 nan 0.000 0.393 405 A N 0.965 123.876 122.820 0.152 0.000 2.594 405 A HA 0.762 5.083 4.320 0.000 0.000 0.296 405 A C -0.697 176.949 177.584 0.103 0.000 1.056 405 A CA 0.056 52.157 52.037 0.108 0.000 0.693 405 A CB 1.130 20.187 19.000 0.095 0.000 1.278 405 A HN 0.373 nan 8.150 nan 0.000 0.408 406 S N -0.073 115.650 115.700 0.039 0.000 2.537 406 S HA 0.850 5.320 4.470 0.000 0.000 0.270 406 S C -0.916 173.625 174.600 -0.099 0.000 1.142 406 S CA -0.508 57.652 58.200 -0.067 0.000 0.870 406 S CB 1.836 65.011 63.200 -0.042 0.000 1.112 406 S HN 1.116 nan 8.310 nan 0.000 0.466 407 T N 2.207 116.656 114.554 -0.175 0.000 2.840 407 T HA 0.407 4.757 4.350 0.000 0.000 0.287 407 T C -0.928 173.685 174.700 -0.145 0.000 0.991 407 T CA -0.432 61.596 62.100 -0.120 0.000 0.964 407 T CB 1.502 70.321 68.868 -0.082 0.000 0.954 407 T HN 0.725 nan 8.240 nan 0.000 0.438 408 Q N 4.216 123.957 119.800 -0.097 0.000 2.323 408 Q HA 0.277 4.617 4.340 0.000 0.000 0.257 408 Q C -2.221 173.746 176.000 -0.055 0.000 1.022 408 Q CA -1.594 54.163 55.803 -0.077 0.000 0.919 408 Q CB 0.381 29.092 28.738 -0.044 0.000 1.220 408 Q HN 0.300 nan 8.270 nan 0.000 0.427 409 P HA -0.022 nan 4.420 nan 0.000 0.267 409 P C -1.101 176.193 177.300 -0.011 0.000 1.201 409 P CA 0.003 63.088 63.100 -0.026 0.000 0.775 409 P CB 0.592 32.283 31.700 -0.014 0.000 0.854 410 A N 2.650 125.469 122.820 -0.002 0.000 2.448 410 A HA 0.144 4.465 4.320 0.000 0.000 0.239 410 A C -0.125 177.471 177.584 0.020 0.000 1.080 410 A CA 0.084 52.126 52.037 0.008 0.000 0.779 410 A CB -0.084 18.924 19.000 0.014 0.000 1.026 410 A HN 0.581 nan 8.150 nan 0.000 0.499 411 Q N 0.584 120.395 119.800 0.018 0.000 2.320 411 Q HA 0.402 4.742 4.340 0.000 0.000 0.268 411 Q C -1.180 174.826 176.000 0.010 0.000 1.023 411 Q CA -0.273 55.537 55.803 0.012 0.000 0.744 411 Q CB 2.001 30.743 28.738 0.006 0.000 1.246 411 Q HN 0.705 nan 8.270 nan 0.000 0.462 412 T N 1.882 116.436 114.554 -0.000 0.000 2.794 412 T HA 0.546 4.896 4.350 0.000 0.000 0.280 412 T C -0.264 174.374 174.700 -0.102 0.000 0.987 412 T CA -0.361 61.726 62.100 -0.021 0.000 0.993 412 T CB 1.361 70.240 68.868 0.018 0.000 0.939 412 T HN 0.345 nan 8.240 nan 0.000 0.449 413 T N 2.319 116.784 114.554 -0.148 0.000 2.886 413 T HA 0.611 4.961 4.350 0.000 0.000 0.292 413 T C -0.276 174.156 174.700 -0.447 0.000 1.012 413 T CA -0.773 61.137 62.100 -0.317 0.000 0.982 413 T CB 1.443 70.071 68.868 -0.401 0.000 1.018 413 T HN 0.577 nan 8.240 nan 0.000 0.451 414 V N 0.660 120.300 119.914 -0.456 0.000 2.513 414 V HA 0.636 4.756 4.120 0.000 0.000 0.299 414 V C -1.435 174.366 176.094 -0.488 0.000 1.035 414 V CA -1.096 60.991 62.300 -0.356 0.000 0.889 414 V CB 0.842 32.565 31.823 -0.168 0.000 0.988 414 V HN 0.845 nan 8.190 nan 0.000 0.440 415 Y N 5.344 125.636 120.300 -0.013 0.000 2.700 415 Y HA 0.607 5.157 4.550 0.000 0.000 0.333 415 Y C 0.496 176.391 175.900 -0.009 0.000 1.036 415 Y CA -0.439 57.655 58.100 -0.010 0.000 1.287 415 Y CB 0.453 38.908 38.460 -0.007 0.000 1.132 415 Y HN 0.589 nan 8.280 nan 0.000 0.510 416 L N 0.380 121.633 121.223 0.051 0.000 2.718 416 L HA 0.279 4.619 4.340 0.000 0.000 0.166 416 L C 1.656 178.554 176.870 0.047 0.000 1.893 416 L CA -0.632 54.230 54.840 0.036 0.000 2.845 416 L CB 0.193 42.251 42.059 -0.002 0.000 2.993 416 L HN 0.359 nan 8.230 nan 0.000 0.684 417 E N -0.555 119.661 120.200 0.026 0.000 2.204 417 E HA -0.116 4.234 4.350 0.000 0.000 0.195 417 E C -0.115 176.505 176.600 0.033 0.000 0.990 417 E CA 0.797 57.213 56.400 0.026 0.000 0.821 417 E CB 0.197 29.905 29.700 0.014 0.000 0.750 417 E HN 0.284 nan 8.360 nan 0.000 0.477 418 Q N -0.582 119.235 119.800 0.028 0.000 2.416 418 Q HA 0.364 4.704 4.340 0.000 0.000 0.281 418 Q C -2.679 173.332 176.000 0.018 0.000 1.067 418 Q CA -2.274 53.548 55.803 0.032 0.000 0.809 418 Q CB 1.649 30.394 28.738 0.013 0.000 1.418 418 Q HN -0.119 nan 8.270 nan 0.000 0.411 419 P HA 0.142 nan 4.420 nan 0.000 0.271 419 P C -0.861 176.369 177.300 -0.116 0.000 1.216 419 P CA 0.153 63.211 63.100 -0.071 0.000 0.776 419 P CB 0.656 32.366 31.700 0.017 0.000 0.881 420 E N 1.759 121.840 120.200 -0.197 0.000 2.275 420 E HA 0.589 4.939 4.350 0.000 0.000 0.270 420 E C -1.296 175.194 176.600 -0.182 0.000 0.882 420 E CA -1.077 55.234 56.400 -0.149 0.000 0.758 420 E CB 1.339 30.968 29.700 -0.118 0.000 1.195 420 E HN 0.406 nan 8.360 nan 0.000 0.419 421 A N 5.058 127.795 122.820 -0.137 0.000 2.401 421 A HA 0.448 4.768 4.320 0.000 0.000 0.259 421 A C -0.418 177.070 177.584 -0.160 0.000 1.103 421 A CA -0.313 51.643 52.037 -0.136 0.000 0.789 421 A CB 0.307 19.254 19.000 -0.088 0.000 1.035 421 A HN 0.529 nan 8.150 nan 0.000 0.491 422 I N 2.978 123.423 120.570 -0.207 0.000 2.389 422 I HA 0.251 4.421 4.170 0.000 0.000 0.288 422 I C -0.332 175.573 176.117 -0.352 0.000 0.999 422 I CA -0.384 60.718 61.300 -0.331 0.000 1.129 422 I CB 1.645 39.366 38.000 -0.465 0.000 1.288 422 I HN 0.845 nan 8.210 nan 0.000 0.444 423 D N 4.580 124.812 120.400 -0.279 0.000 2.469 423 D HA 0.006 4.646 4.640 0.000 0.000 0.213 423 D C 0.247 176.587 176.300 0.066 0.000 1.135 423 D CA -0.339 53.616 54.000 -0.076 0.000 0.834 423 D CB -0.008 40.791 40.800 -0.003 0.000 1.009 423 D HN 0.411 nan 8.370 nan 0.000 0.507 424 Y N -0.104 120.200 120.300 0.006 0.000 4.409 424 Y HA -0.294 4.257 4.550 0.000 0.000 0.228 424 Y C 0.102 176.022 175.900 0.033 0.000 1.108 424 Y CA 0.618 58.728 58.100 0.016 0.000 1.955 424 Y CB -2.385 36.081 38.460 0.010 0.000 1.615 424 Y HN 0.075 nan 8.280 nan 0.000 0.665 425 K N 0.474 120.940 120.400 0.110 0.000 2.095 425 K HA 0.729 5.049 4.320 0.000 0.000 0.252 425 K C 0.399 177.048 176.600 0.082 0.000 0.977 425 K CA -0.988 55.363 56.287 0.107 0.000 0.900 425 K CB 2.237 34.787 32.500 0.084 0.000 1.060 425 K HN 0.162 nan 8.250 nan 0.000 0.449 426 R N 0.000 120.557 120.500 0.096 0.000 2.786 426 R HA 0.000 4.340 4.340 0.000 0.000 0.208 426 R CA 0.000 56.145 56.100 0.075 0.000 0.921 426 R CB 0.000 30.355 30.300 0.091 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535