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 3g77_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 APWIDLQIAA DATA SEQUENCE FPQEGILSYP NGEALLEEAL RLGADVVGAI PHFEFTREYG VESLHKTFAL DATA SEQUENCE AQKYDRLIDV HCDEIDDEQS RFVETVAALA HHEGMGARVT ASHTTAMHSY DATA SEQUENCE NGAYTSRLFR LLKMSGINFV ANPLVNIHLQ GRFDTYPKRR GITRVKEMLE DATA SEQUENCE SGINVCFGHD DVCGPWYPLG 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 0.000 177.578 177.584 -0.010 0.000 1.274 4 A CA 0.000 52.034 52.037 -0.006 0.000 0.836 4 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 5 L N 1.430 122.641 121.223 -0.019 0.000 2.559 5 L HA 0.070 4.410 4.340 0.000 0.000 0.274 5 L C 1.108 177.970 176.870 -0.013 0.000 1.205 5 L CA 0.480 55.304 54.840 -0.028 0.000 0.907 5 L CB 0.314 42.345 42.059 -0.046 0.000 1.153 5 L HN 0.766 nan 8.230 nan 0.000 0.490 6 Q N 1.193 120.989 119.800 -0.007 0.000 2.353 6 Q HA 0.170 4.510 4.340 0.000 0.000 0.240 6 Q C -0.376 175.638 176.000 0.024 0.000 0.868 6 Q CA 0.372 56.186 55.803 0.018 0.000 0.944 6 Q CB 1.175 29.931 28.738 0.029 0.000 1.104 6 Q HN 0.740 nan 8.270 nan 0.000 0.531 7 T N 0.437 114.981 114.554 -0.017 0.000 2.982 7 T HA 0.407 4.757 4.350 0.000 0.000 0.321 7 T C -1.104 173.545 174.700 -0.083 0.000 1.229 7 T CA -0.650 61.412 62.100 -0.062 0.000 1.044 7 T CB 1.888 70.715 68.868 -0.069 0.000 1.184 7 T HN -0.063 nan 8.240 nan 0.000 0.477 8 I N 3.815 124.324 120.570 -0.102 0.000 2.354 8 I HA 0.528 4.698 4.170 0.000 0.000 0.292 8 I C 0.266 176.335 176.117 -0.080 0.000 0.989 8 I CA -0.946 60.304 61.300 -0.083 0.000 1.188 8 I CB 0.797 38.760 38.000 -0.062 0.000 1.342 8 I HN 0.707 nan 8.210 nan 0.000 0.457 9 I N 2.566 123.104 120.570 -0.054 0.000 2.797 9 I HA 0.555 4.725 4.170 0.000 0.000 0.307 9 I C 0.121 176.238 176.117 -0.000 0.000 1.033 9 I CA -0.774 60.504 61.300 -0.037 0.000 1.071 9 I CB 1.575 39.552 38.000 -0.038 0.000 1.255 9 I HN 0.673 nan 8.210 nan 0.000 0.445 10 N N 1.428 120.135 118.700 0.011 0.000 2.740 10 N HA -0.151 4.589 4.740 0.000 0.000 0.248 10 N C -0.457 175.092 175.510 0.065 0.000 1.062 10 N CA 0.529 53.597 53.050 0.031 0.000 0.704 10 N CB -0.903 37.598 38.487 0.024 0.000 0.968 10 N HN 0.889 nan 8.380 nan 0.000 0.547 11 A N 0.821 123.701 122.820 0.101 0.000 2.290 11 A HA 0.557 4.877 4.320 0.000 0.000 0.310 11 A C 0.511 178.222 177.584 0.210 0.000 1.202 11 A CA -0.439 51.673 52.037 0.126 0.000 0.837 11 A CB 0.764 19.828 19.000 0.108 0.000 1.139 11 A HN 0.275 nan 8.150 nan 0.000 0.509 12 R N 1.199 121.794 120.500 0.158 0.000 2.459 12 R HA 0.624 4.964 4.340 0.000 0.000 0.281 12 R C -1.086 175.264 176.300 0.083 0.000 1.050 12 R CA -0.282 55.924 56.100 0.177 0.000 1.055 12 R CB 0.903 31.282 30.300 0.131 0.000 1.045 12 R HN 0.662 nan 8.270 nan 0.000 0.495 13 L N 3.109 124.345 121.223 0.021 0.000 2.386 13 L HA 0.444 4.784 4.340 0.000 0.000 0.271 13 L C -2.318 174.516 176.870 -0.060 0.000 0.993 13 L CA -2.607 52.167 54.840 -0.110 0.000 0.819 13 L CB 2.224 44.057 42.059 -0.377 0.000 1.294 13 L HN 0.303 nan 8.230 nan 0.000 0.414 14 P HA 0.083 nan 4.420 nan 0.000 0.265 14 P C 0.774 178.059 177.300 -0.025 0.000 1.193 14 P CA 0.637 63.738 63.100 0.001 0.000 0.765 14 P CB 0.722 32.435 31.700 0.022 0.000 0.823 15 G N 1.043 109.848 108.800 0.009 0.000 2.168 15 G HA2 -0.207 3.753 3.960 0.000 0.000 0.263 15 G HA3 -0.207 3.753 3.960 0.000 0.000 0.263 15 G C 0.027 174.931 174.900 0.006 0.000 0.977 15 G CA -0.101 45.002 45.100 0.006 0.000 0.659 15 G HN 0.541 nan 8.290 nan 0.000 0.533 16 E N 0.508 120.714 120.200 0.009 0.000 2.227 16 E HA 0.464 4.814 4.350 0.000 0.000 0.268 16 E C -0.100 176.624 176.600 0.205 0.000 0.907 16 E CA -0.734 55.711 56.400 0.074 0.000 0.786 16 E CB 1.387 31.022 29.700 -0.108 0.000 1.191 16 E HN 0.360 nan 8.360 nan 0.000 0.411 17 E N 0.451 120.815 120.200 0.273 0.000 2.349 17 E HA 0.450 4.800 4.350 0.000 0.000 0.265 17 E C 0.747 177.541 176.600 0.323 0.000 1.064 17 E CA -0.067 56.472 56.400 0.231 0.000 0.886 17 E CB 1.008 30.798 29.700 0.150 0.000 1.036 17 E HN 0.738 nan 8.360 nan 0.000 0.413 18 G N 0.905 109.811 108.800 0.177 0.000 2.645 18 G HA2 -0.251 3.709 3.960 0.000 0.000 0.239 18 G HA3 -0.251 3.709 3.960 0.000 0.000 0.239 18 G C -0.637 174.321 174.900 0.097 0.000 1.331 18 G CA -0.299 44.836 45.100 0.058 0.000 0.890 18 G HN 0.386 nan 8.290 nan 0.000 0.572 19 L N -1.336 119.801 121.223 -0.145 0.000 2.333 19 L HA 0.850 5.190 4.340 0.000 0.000 0.269 19 L C -0.603 176.024 176.870 -0.404 0.000 1.010 19 L CA -0.821 53.981 54.840 -0.064 0.000 0.818 19 L CB 2.072 44.106 42.059 -0.041 0.000 1.306 19 L HN 0.669 nan 8.230 nan 0.000 0.430 20 W N 0.508 121.801 121.300 -0.012 0.000 3.127 20 W HA 0.521 5.181 4.660 0.000 0.000 0.330 20 W C -0.638 175.848 176.519 -0.055 0.000 1.187 20 W CA -0.392 56.939 57.345 -0.023 0.000 1.198 20 W CB 1.698 31.149 29.460 -0.016 0.000 1.408 20 W HN 0.288 nan 8.180 nan 0.000 0.529 21 Q N 2.608 122.481 119.800 0.121 0.000 2.322 21 Q HA 0.679 5.019 4.340 0.000 0.000 0.265 21 Q C -1.235 174.684 176.000 -0.134 0.000 0.985 21 Q CA -0.479 55.281 55.803 -0.073 0.000 0.849 21 Q CB 1.169 29.808 28.738 -0.165 0.000 1.274 21 Q HN 0.578 nan 8.270 nan 0.000 0.449 22 I N 4.268 124.729 120.570 -0.183 0.000 2.354 22 I HA 0.268 4.438 4.170 0.000 0.000 0.286 22 I C -0.780 175.214 176.117 -0.205 0.000 1.007 22 I CA -0.714 60.511 61.300 -0.125 0.000 1.167 22 I CB 1.019 38.991 38.000 -0.047 0.000 1.320 22 I HN 0.684 nan 8.210 nan 0.000 0.458 23 H N 6.170 125.257 119.070 0.027 0.000 2.548 23 H HA 0.561 5.117 4.556 0.000 0.000 0.331 23 H C -0.609 174.722 175.328 0.004 0.000 1.093 23 H CA -0.195 55.861 56.048 0.013 0.000 1.367 23 H CB 0.945 30.717 29.762 0.016 0.000 1.455 23 H HN 0.391 nan 8.280 nan 0.000 0.519 24 L N 2.630 123.917 121.223 0.106 0.000 2.365 24 L HA 0.510 4.850 4.340 0.000 0.000 0.273 24 L C -0.506 176.390 176.870 0.044 0.000 1.000 24 L CA -0.666 54.203 54.840 0.050 0.000 0.819 24 L CB 1.874 43.941 42.059 0.014 0.000 1.284 24 L HN 0.570 nan 8.230 nan 0.000 0.418 25 Q N 1.760 121.577 119.800 0.028 0.000 2.295 25 Q HA 0.213 4.553 4.340 0.000 0.000 0.268 25 Q C -1.401 174.603 176.000 0.007 0.000 1.010 25 Q CA -0.520 55.293 55.803 0.017 0.000 0.856 25 Q CB 1.785 30.533 28.738 0.017 0.000 1.349 25 Q HN 0.671 nan 8.270 nan 0.000 0.412 26 D N 2.956 123.358 120.400 0.002 0.000 2.708 26 D HA -0.217 4.423 4.640 0.000 0.000 0.236 26 D C 0.614 176.911 176.300 -0.006 0.000 1.146 26 D CA 1.841 55.839 54.000 -0.003 0.000 0.662 26 D CB -1.294 39.504 40.800 -0.002 0.000 1.059 26 D HN 1.127 nan 8.370 nan 0.000 0.428 27 G N -0.810 107.986 108.800 -0.007 0.000 2.162 27 G HA2 -0.365 3.595 3.960 0.000 0.000 0.260 27 G HA3 -0.365 3.595 3.960 0.000 0.000 0.260 27 G C 0.325 175.219 174.900 -0.010 0.000 0.976 27 G CA 0.985 46.078 45.100 -0.012 0.000 0.655 27 G HN 0.534 nan 8.290 nan 0.000 0.533 28 K N -0.743 119.655 120.400 -0.003 0.000 2.350 28 K HA 0.701 5.021 4.320 0.000 0.000 0.241 28 K C 0.042 176.646 176.600 0.006 0.000 0.994 28 K CA -1.180 55.106 56.287 -0.001 0.000 0.839 28 K CB 1.756 34.257 32.500 0.002 0.000 1.244 28 K HN 0.103 nan 8.250 nan 0.000 0.443 29 I N 2.099 122.672 120.570 0.005 0.000 2.379 29 I HA -0.055 4.115 4.170 0.000 0.000 0.290 29 I C 1.311 177.447 176.117 0.033 0.000 1.063 29 I CA 0.184 61.495 61.300 0.018 0.000 1.351 29 I CB 1.108 39.110 38.000 0.004 0.000 1.410 29 I HN 0.746 nan 8.210 nan 0.000 0.505 30 S N 4.657 120.391 115.700 0.057 0.000 2.456 30 S HA 0.422 4.892 4.470 0.000 0.000 0.224 30 S C 0.648 175.286 174.600 0.063 0.000 1.035 30 S CA 0.187 58.417 58.200 0.050 0.000 0.940 30 S CB 0.392 63.618 63.200 0.043 0.000 0.799 30 S HN 0.736 nan 8.310 nan 0.000 0.508 31 A N 0.194 123.087 122.820 0.120 0.000 2.599 31 A HA 0.711 5.031 4.320 0.000 0.000 0.294 31 A C -1.726 175.998 177.584 0.232 0.000 1.055 31 A CA -0.865 51.262 52.037 0.151 0.000 0.683 31 A CB 0.710 19.777 19.000 0.112 0.000 1.278 31 A HN 0.330 nan 8.150 nan 0.000 0.412 32 I N 1.712 122.401 120.570 0.198 0.000 2.447 32 I HA 0.437 4.607 4.170 0.000 0.000 0.287 32 I C -1.338 174.961 176.117 0.304 0.000 1.023 32 I CA -0.435 60.995 61.300 0.216 0.000 1.083 32 I CB 2.165 40.240 38.000 0.124 0.000 1.245 32 I HN 0.469 nan 8.210 nan 0.000 0.434 33 D N 5.286 125.885 120.400 0.332 0.000 2.649 33 D HA 0.487 5.127 4.640 0.000 0.000 0.249 33 D C -0.317 176.061 176.300 0.130 0.000 1.112 33 D CA -0.300 53.854 54.000 0.257 0.000 0.850 33 D CB 2.529 43.478 40.800 0.249 0.000 1.399 33 D HN 0.552 nan 8.370 nan 0.000 0.503 34 A N 2.455 125.170 122.820 -0.175 0.000 2.445 34 A HA 0.260 4.580 4.320 0.000 0.000 0.242 34 A C 0.196 177.519 177.584 -0.436 0.000 1.075 34 A CA 0.037 51.574 52.037 -0.834 0.000 0.777 34 A CB 0.352 18.740 19.000 -1.022 0.000 1.013 34 A HN 0.494 nan 8.150 nan 0.000 0.493 35 Q N 0.359 119.872 119.800 -0.479 0.000 2.257 35 Q HA 0.442 4.782 4.340 0.000 0.000 0.262 35 Q C 0.655 176.506 176.000 -0.249 0.000 0.997 35 Q CA -0.011 55.636 55.803 -0.259 0.000 0.873 35 Q CB 1.634 30.265 28.738 -0.179 0.000 1.312 35 Q HN 0.862 nan 8.270 nan 0.000 0.450 36 S N -0.703 114.905 115.700 -0.154 0.000 2.540 36 S HA 0.395 4.865 4.470 0.000 0.000 0.218 36 S C 0.532 175.080 174.600 -0.086 0.000 0.977 36 S CA 0.126 58.253 58.200 -0.120 0.000 0.918 36 S CB 0.534 63.680 63.200 -0.089 0.000 0.806 36 S HN 0.716 nan 8.310 nan 0.000 0.496 37 G N 0.340 109.093 108.800 -0.079 0.000 2.554 37 G HA2 0.483 4.443 3.960 0.000 0.000 0.306 37 G HA3 0.483 4.443 3.960 0.000 0.000 0.306 37 G C -1.521 173.352 174.900 -0.045 0.000 1.320 37 G CA -0.574 44.495 45.100 -0.052 0.000 0.800 37 G HN 0.180 nan 8.290 nan 0.000 0.481 38 V N 2.038 121.936 119.914 -0.026 0.000 2.555 38 V HA 0.315 4.435 4.120 0.000 0.000 0.286 38 V C 0.509 176.593 176.094 -0.016 0.000 1.044 38 V CA -0.136 62.154 62.300 -0.017 0.000 1.026 38 V CB 1.157 32.977 31.823 -0.005 0.000 0.981 38 V HN 0.553 nan 8.190 nan 0.000 0.480 39 M N 7.063 126.653 119.600 -0.016 0.000 2.274 39 M HA 0.401 4.881 4.480 0.000 0.000 0.344 39 M C -2.209 174.088 176.300 -0.006 0.000 1.161 39 M CA -2.162 53.130 55.300 -0.013 0.000 1.126 39 M CB 1.186 33.776 32.600 -0.016 0.000 1.522 39 M HN 0.381 nan 8.290 nan 0.000 0.461 40 P HA 0.207 nan 4.420 nan 0.000 0.275 40 P C -0.355 176.945 177.300 -0.001 0.000 1.228 40 P CA -0.556 62.544 63.100 -0.000 0.000 0.786 40 P CB 0.738 32.438 31.700 0.001 0.000 0.927 41 I N 1.530 122.100 120.570 0.001 0.000 2.836 41 I HA 0.278 4.448 4.170 0.000 0.000 0.285 41 I C 0.440 176.557 176.117 -0.001 0.000 1.174 41 I CA 1.117 62.416 61.300 -0.001 0.000 1.405 41 I CB 0.348 38.351 38.000 0.004 0.000 1.385 41 I HN 0.472 nan 8.210 nan 0.000 0.594 42 T N 4.818 119.369 114.554 -0.005 0.000 2.769 42 T HA 0.238 4.588 4.350 0.000 0.000 0.306 42 T C -1.148 173.548 174.700 -0.007 0.000 1.400 42 T CA -0.702 61.396 62.100 -0.002 0.000 1.007 42 T CB 0.735 69.604 68.868 0.001 0.000 1.392 42 T HN 0.715 nan 8.240 nan 0.000 0.500 43 E N 1.308 121.506 120.200 -0.004 0.000 2.413 43 E HA 0.116 4.466 4.350 0.000 0.000 0.263 43 E C 0.199 176.793 176.600 -0.009 0.000 1.015 43 E CA 0.286 56.682 56.400 -0.006 0.000 0.916 43 E CB 0.183 29.882 29.700 -0.001 0.000 0.947 43 E HN 0.652 nan 8.360 nan 0.000 0.440 44 N N 1.132 119.822 118.700 -0.017 0.000 2.936 44 N HA -0.166 4.574 4.740 0.000 0.000 0.236 44 N C -1.125 174.367 175.510 -0.029 0.000 0.930 44 N CA 1.140 54.178 53.050 -0.020 0.000 0.966 44 N CB -1.207 37.276 38.487 -0.007 0.000 1.090 44 N HN 0.203 nan 8.380 nan 0.000 0.592 45 S N 0.535 116.214 115.700 -0.035 0.000 2.462 45 S HA 0.551 5.021 4.470 0.000 0.000 0.294 45 S C -0.102 174.450 174.600 -0.080 0.000 1.144 45 S CA -0.635 57.535 58.200 -0.049 0.000 1.088 45 S CB 2.020 65.200 63.200 -0.034 0.000 1.009 45 S HN 0.249 nan 8.310 nan 0.000 0.484 46 L N 3.825 124.979 121.223 -0.115 0.000 2.264 46 L HA 0.443 4.783 4.340 0.000 0.000 0.289 46 L C -0.474 176.324 176.870 -0.120 0.000 1.044 46 L CA -0.299 54.428 54.840 -0.188 0.000 0.807 46 L CB 0.920 42.810 42.059 -0.282 0.000 1.192 46 L HN 0.461 nan 8.230 nan 0.000 0.425 47 D N 3.840 124.192 120.400 -0.080 0.000 2.339 47 D HA 0.296 4.936 4.640 0.000 0.000 0.241 47 D C 0.755 177.076 176.300 0.036 0.000 1.183 47 D CA 0.243 54.237 54.000 -0.011 0.000 0.859 47 D CB 1.836 42.645 40.800 0.015 0.000 1.067 47 D HN 0.691 nan 8.370 nan 0.000 0.484 48 A N 3.905 126.747 122.820 0.037 0.000 2.168 48 A HA -0.044 4.276 4.320 0.000 0.000 0.215 48 A C 0.857 178.491 177.584 0.083 0.000 1.152 48 A CA 0.503 52.586 52.037 0.076 0.000 0.716 48 A CB -0.447 18.588 19.000 0.059 0.000 0.794 48 A HN 0.809 nan 8.150 nan 0.000 0.465 49 E N -1.211 119.028 120.200 0.065 0.000 2.440 49 E HA -0.318 4.032 4.350 0.000 0.000 0.246 49 E C -0.215 176.420 176.600 0.059 0.000 1.165 49 E CA 0.545 56.981 56.400 0.060 0.000 0.726 49 E CB -2.067 27.675 29.700 0.070 0.000 1.271 49 E HN 0.817 nan 8.360 nan 0.000 0.397 50 Q N -3.705 116.131 119.800 0.060 0.000 2.489 50 Q HA -0.210 4.130 4.340 0.000 0.000 0.259 50 Q C 0.586 176.631 176.000 0.075 0.000 0.934 50 Q CA 0.892 56.734 55.803 0.066 0.000 1.131 50 Q CB -1.745 27.027 28.738 0.056 0.000 1.472 50 Q HN 0.558 nan 8.270 nan 0.000 0.560 51 G N 0.141 108.987 108.800 0.076 0.000 2.588 51 G HA2 0.514 4.474 3.960 0.000 0.000 0.281 51 G HA3 0.514 4.474 3.960 0.000 0.000 0.281 51 G C -0.605 174.340 174.900 0.074 0.000 1.236 51 G CA -0.699 44.447 45.100 0.077 0.000 0.969 51 G HN 0.055 nan 8.290 nan 0.000 0.504 52 L N 0.186 121.448 121.223 0.065 0.000 2.292 52 L HA 0.520 4.861 4.340 0.000 0.000 0.284 52 L C -0.160 176.722 176.870 0.020 0.000 1.065 52 L CA -0.229 54.642 54.840 0.051 0.000 0.806 52 L CB 1.678 43.770 42.059 0.055 0.000 1.175 52 L HN 0.162 nan 8.230 nan 0.000 0.431 53 V N 6.694 126.610 119.914 0.003 0.000 2.398 53 V HA 0.539 4.659 4.120 0.000 0.000 0.286 53 V C 0.051 176.103 176.094 -0.070 0.000 1.026 53 V CA -0.449 61.832 62.300 -0.032 0.000 0.868 53 V CB 1.286 33.096 31.823 -0.022 0.000 0.982 53 V HN 0.722 nan 8.190 nan 0.000 0.443 54 I N 3.149 123.647 120.570 -0.120 0.000 2.969 54 I HA 0.747 4.917 4.170 0.000 0.000 0.307 54 I C -2.771 173.204 176.117 -0.237 0.000 1.149 54 I CA -2.714 58.492 61.300 -0.156 0.000 1.008 54 I CB 2.682 40.581 38.000 -0.169 0.000 1.232 54 I HN 0.341 nan 8.210 nan 0.000 0.435 55 P HA 0.287 nan 4.420 nan 0.000 0.273 55 P C -2.684 174.409 177.300 -0.346 0.000 1.250 55 P CA -1.262 61.546 63.100 -0.486 0.000 0.793 55 P CB -0.556 30.518 31.700 -1.043 0.000 1.011 56 P HA 0.092 nan 4.420 nan 0.000 0.269 56 P C -0.105 177.247 177.300 0.088 0.000 1.215 56 P CA 0.331 63.397 63.100 -0.056 0.000 0.780 56 P CB 0.066 31.828 31.700 0.103 0.000 0.898 57 F N 0.056 120.084 119.950 0.131 0.000 2.539 57 F HA 0.150 4.677 4.527 0.000 0.000 0.340 57 F C 0.830 176.725 175.800 0.159 0.000 1.185 57 F CA 0.086 58.161 58.000 0.125 0.000 1.333 57 F CB 0.311 39.365 39.000 0.091 0.000 1.152 57 F HN -0.028 nan 8.300 nan 0.000 0.602 58 V N 1.275 121.394 119.914 0.341 0.000 2.735 58 V HA 0.271 4.391 4.120 0.000 0.000 0.310 58 V C -0.764 175.414 176.094 0.139 0.000 1.061 58 V CA -0.811 61.611 62.300 0.203 0.000 0.913 58 V CB 1.890 33.751 31.823 0.063 0.000 1.005 58 V HN 0.590 nan 8.190 nan 0.000 0.428 59 E N 6.915 127.178 120.200 0.104 0.000 2.103 59 E HA 0.402 4.752 4.350 0.000 0.000 0.254 59 E C -1.980 174.639 176.600 0.032 0.000 0.940 59 E CA -2.305 54.138 56.400 0.071 0.000 0.771 59 E CB 1.557 31.293 29.700 0.060 0.000 1.153 59 E HN 0.344 nan 8.360 nan 0.000 0.428 60 P HA -0.010 nan 4.420 nan 0.000 0.241 60 P C -0.661 176.650 177.300 0.017 0.000 1.191 60 P CA 0.471 63.568 63.100 -0.004 0.000 0.771 60 P CB 0.072 31.774 31.700 0.002 0.000 0.929 61 H N -1.181 117.852 119.070 -0.062 0.000 3.287 61 H HA 0.579 5.135 4.556 0.000 0.000 0.329 61 H C -1.487 173.821 175.328 -0.033 0.000 1.130 61 H CA -0.528 55.487 56.048 -0.055 0.000 1.593 61 H CB 0.559 30.242 29.762 -0.132 0.000 1.916 61 H HN -0.125 nan 8.280 nan 0.000 0.503 62 I N 3.253 123.838 120.570 0.024 0.000 2.994 62 I HA 0.319 4.489 4.170 0.000 0.000 0.306 62 I C -1.086 174.967 176.117 -0.107 0.000 1.195 62 I CA -0.772 60.573 61.300 0.076 0.000 1.001 62 I CB 2.090 40.102 38.000 0.020 0.000 1.244 62 I HN 0.706 nan 8.210 nan 0.000 0.437 63 H N 7.727 126.807 119.070 0.016 0.000 2.643 63 H HA 0.326 4.882 4.556 0.000 0.000 0.259 63 H C 0.408 175.694 175.328 -0.069 0.000 1.298 63 H CA -0.276 55.753 56.048 -0.031 0.000 1.301 63 H CB 1.294 31.041 29.762 -0.024 0.000 1.422 63 H HN 0.507 nan 8.280 nan 0.000 0.521 64 L N 1.158 122.355 121.223 -0.043 0.000 2.376 64 L HA -0.135 4.205 4.340 0.000 0.000 0.219 64 L C 1.894 178.732 176.870 -0.054 0.000 1.133 64 L CA 0.723 55.518 54.840 -0.075 0.000 0.816 64 L CB -0.049 41.934 42.059 -0.127 0.000 0.933 64 L HN 0.522 nan 8.230 nan 0.000 0.449 65 D N -1.495 118.888 120.400 -0.027 0.000 2.277 65 D HA -0.147 4.493 4.640 0.000 0.000 0.208 65 D C 1.783 178.056 176.300 -0.045 0.000 0.962 65 D CA 1.435 55.446 54.000 0.017 0.000 0.865 65 D CB -0.332 40.534 40.800 0.110 0.000 0.939 65 D HN 0.302 nan 8.370 nan 0.000 0.510 66 T N -3.705 110.717 114.554 -0.220 0.000 3.040 66 T HA 0.075 4.425 4.350 0.000 0.000 0.250 66 T C 0.993 175.641 174.700 -0.087 0.000 1.058 66 T CA -0.136 61.765 62.100 -0.331 0.000 0.988 66 T CB -0.358 68.149 68.868 -0.602 0.000 0.993 66 T HN 0.025 nan 8.240 nan 0.000 0.519 67 T N 2.545 117.068 114.554 -0.052 0.000 2.932 67 T HA 0.125 4.475 4.350 0.000 0.000 0.312 67 T C 0.265 174.921 174.700 -0.073 0.000 1.071 67 T CA 0.228 62.294 62.100 -0.057 0.000 1.128 67 T CB -0.058 68.748 68.868 -0.103 0.000 0.984 67 T HN 0.481 nan 8.240 nan 0.000 0.549 68 Q N 0.900 120.654 119.800 -0.077 0.000 2.489 68 Q HA -0.155 4.185 4.340 0.000 0.000 0.259 68 Q C 0.809 176.775 176.000 -0.056 0.000 0.934 68 Q CA 1.482 57.239 55.803 -0.076 0.000 1.131 68 Q CB -2.818 25.844 28.738 -0.126 0.000 1.472 68 Q HN 1.028 nan 8.270 nan 0.000 0.560 69 T N -4.059 110.460 114.554 -0.058 0.000 3.132 69 T HA 0.581 4.931 4.350 0.000 0.000 0.274 69 T C 0.688 175.268 174.700 -0.200 0.000 1.011 69 T CA 0.330 62.381 62.100 -0.083 0.000 0.899 69 T CB 0.497 69.368 68.868 0.004 0.000 1.089 69 T HN 0.504 nan 8.240 nan 0.000 0.543 70 A N 0.861 123.548 122.820 -0.221 0.000 2.573 70 A HA 0.483 4.803 4.320 0.000 0.000 0.250 70 A C 1.739 178.751 177.584 -0.954 0.000 1.049 70 A CA 0.527 52.305 52.037 -0.432 0.000 0.767 70 A CB -1.272 17.607 19.000 -0.202 0.000 0.965 70 A HN 1.670 nan 8.150 nan 0.000 0.514 71 G N 1.740 109.716 108.800 -1.374 0.000 2.157 71 G HA2 -0.215 3.745 3.960 0.000 0.000 0.248 71 G HA3 -0.215 3.745 3.960 0.000 0.000 0.248 71 G C 0.012 174.429 174.900 -0.804 0.000 0.979 71 G CA 0.533 44.484 45.100 -1.915 0.000 0.650 71 G HN 0.993 nan 8.290 nan 0.000 0.529 72 Q N 0.029 119.541 119.800 -0.480 0.000 2.333 72 Q HA 0.423 4.763 4.340 0.000 0.000 0.265 72 Q C -1.616 174.273 176.000 -0.185 0.000 0.989 72 Q CA -1.937 53.712 55.803 -0.256 0.000 0.842 72 Q CB 2.594 31.227 28.738 -0.175 0.000 1.262 72 Q HN 0.184 nan 8.270 nan 0.000 0.451 73 P HA -0.082 nan 4.420 nan 0.000 0.233 73 P C -0.511 176.716 177.300 -0.121 0.000 1.167 73 P CA 0.841 63.870 63.100 -0.118 0.000 0.770 73 P CB 0.608 32.261 31.700 -0.078 0.000 0.837 74 N N -1.066 117.545 118.700 -0.148 0.000 2.455 74 N HA 0.187 4.927 4.740 0.000 0.000 0.278 74 N C -1.027 174.390 175.510 -0.154 0.000 1.291 74 N CA -0.443 52.557 53.050 -0.083 0.000 0.780 74 N CB 0.846 39.336 38.487 0.005 0.000 1.520 74 N HN -0.090 nan 8.380 nan 0.000 0.486 75 W N 0.598 121.892 121.300 -0.009 0.000 2.303 75 W HA 0.365 5.025 4.660 0.000 0.000 0.334 75 W C 0.978 177.494 176.519 -0.005 0.000 1.197 75 W CA -0.465 56.874 57.345 -0.010 0.000 1.262 75 W CB 0.626 30.083 29.460 -0.005 0.000 1.153 75 W HN 0.340 nan 8.180 nan 0.000 0.596 76 N N 2.797 121.663 118.700 0.278 0.000 2.558 76 N HA 0.143 4.883 4.740 0.000 0.000 0.242 76 N C 0.015 175.674 175.510 0.248 0.000 0.979 76 N CA 0.059 53.223 53.050 0.192 0.000 0.931 76 N CB 0.630 39.169 38.487 0.088 0.000 1.122 76 N HN 0.535 nan 8.380 nan 0.000 0.508 77 Q N 0.423 120.336 119.800 0.189 0.000 7.874 77 Q HA -0.189 4.151 4.340 0.000 0.000 0.366 77 Q C 1.171 177.223 176.000 0.086 0.000 1.017 77 Q CA 2.030 57.911 55.803 0.131 0.000 0.537 77 Q CB -1.713 27.110 28.738 0.142 0.000 0.186 77 Q HN 0.632 nan 8.270 nan 0.000 0.891 78 S N 0.725 116.473 115.700 0.080 0.000 2.515 78 S HA 0.263 4.733 4.470 0.000 0.000 0.231 78 S C 1.231 175.838 174.600 0.011 0.000 0.987 78 S CA 1.788 60.010 58.200 0.037 0.000 0.936 78 S CB 0.110 63.337 63.200 0.045 0.000 0.766 78 S HN 1.602 nan 8.310 nan 0.000 0.528 79 G N 1.876 110.714 108.800 0.063 0.000 2.295 79 G HA2 -0.224 3.736 3.960 0.000 0.000 0.287 79 G HA3 -0.224 3.736 3.960 0.000 0.000 0.287 79 G C 0.083 174.891 174.900 -0.153 0.000 1.055 79 G CA 0.507 45.608 45.100 0.002 0.000 0.922 79 G HN 1.208 nan 8.290 nan 0.000 0.503 80 T N -2.930 111.614 114.554 -0.017 0.000 2.932 80 T HA 0.680 5.030 4.350 0.000 0.000 0.289 80 T C 1.433 176.182 174.700 0.081 0.000 1.039 80 T CA -0.316 61.792 62.100 0.015 0.000 1.024 80 T CB 2.109 71.082 68.868 0.176 0.000 1.090 80 T HN 0.370 nan 8.240 nan 0.000 0.496 81 L N 0.120 121.291 121.223 -0.086 0.000 2.012 81 L HA -0.053 4.287 4.340 0.000 0.000 0.210 81 L C 2.076 178.956 176.870 0.016 0.000 1.073 81 L CA 2.057 56.804 54.840 -0.156 0.000 0.748 81 L CB -0.604 41.085 42.059 -0.616 0.000 0.891 81 L HN 0.738 nan 8.230 nan 0.000 0.431 82 F N 0.394 120.541 119.950 0.327 0.000 2.113 82 F HA -0.192 4.335 4.527 0.000 0.000 0.297 82 F C 2.672 178.642 175.800 0.284 0.000 1.103 82 F CA 1.484 59.691 58.000 0.344 0.000 1.248 82 F CB -0.787 38.427 39.000 0.357 0.000 0.999 82 F HN 0.172 nan 8.300 nan 0.000 0.475 83 E N 0.396 120.828 120.200 0.387 0.000 2.106 83 E HA -0.120 4.230 4.350 0.000 0.000 0.192 83 E C 2.599 179.285 176.600 0.144 0.000 0.984 83 E CA 1.004 57.549 56.400 0.242 0.000 0.806 83 E CB -0.529 29.282 29.700 0.186 0.000 0.750 83 E HN 0.378 nan 8.360 nan 0.000 0.458 84 G N 1.359 110.231 108.800 0.120 0.000 2.440 84 G HA2 -0.270 3.690 3.960 0.000 0.000 0.218 84 G HA3 -0.270 3.690 3.960 0.000 0.000 0.218 84 G C 1.562 176.348 174.900 -0.191 0.000 1.154 84 G CA 1.033 45.989 45.100 -0.240 0.000 0.767 84 G HN 0.262 nan 8.290 nan 0.000 0.552 85 I N 0.555 121.286 120.570 0.269 0.000 2.286 85 I HA -0.143 4.027 4.170 0.000 0.000 0.248 85 I C 2.782 179.021 176.117 0.204 0.000 1.115 85 I CA 1.173 62.659 61.300 0.310 0.000 1.392 85 I CB -0.217 37.911 38.000 0.214 0.000 1.065 85 I HN 0.266 nan 8.210 nan 0.000 0.418 86 E N 0.577 120.887 120.200 0.183 0.000 2.051 86 E HA -0.191 4.160 4.350 0.000 0.000 0.192 86 E C 2.348 178.971 176.600 0.038 0.000 0.991 86 E CA 0.863 57.340 56.400 0.129 0.000 0.799 86 E CB -0.126 29.664 29.700 0.149 0.000 0.748 86 E HN 0.403 nan 8.360 nan 0.000 0.449 87 R N 0.686 121.188 120.500 0.002 0.000 2.081 87 R HA -0.141 4.199 4.340 0.000 0.000 0.235 87 R C 2.084 178.341 176.300 -0.071 0.000 1.131 87 R CA 1.028 57.093 56.100 -0.058 0.000 0.960 87 R CB -0.912 29.329 30.300 -0.098 0.000 0.856 87 R HN 0.515 nan 8.270 nan 0.000 0.436 88 W N 1.690 122.818 121.300 -0.287 0.000 2.358 88 W HA -0.201 4.459 4.660 0.000 0.000 0.303 88 W C 1.821 178.265 176.519 -0.124 0.000 1.208 88 W CA 1.482 58.664 57.345 -0.273 0.000 1.274 88 W CB -0.133 29.104 29.460 -0.372 0.000 1.138 88 W HN 0.119 nan 8.180 nan 0.000 0.515 89 A N 1.042 123.688 122.820 -0.290 0.000 1.940 89 A HA -0.272 4.048 4.320 0.000 0.000 0.219 89 A C 1.777 179.153 177.584 -0.346 0.000 1.176 89 A CA 2.103 53.925 52.037 -0.358 0.000 0.631 89 A CB -0.980 17.965 19.000 -0.090 0.000 0.814 89 A HN 0.528 nan 8.150 nan 0.000 0.446 90 E N -1.117 118.945 120.200 -0.231 0.000 2.077 90 E HA -0.214 4.136 4.350 0.000 0.000 0.193 90 E C 2.301 178.749 176.600 -0.253 0.000 0.989 90 E CA 1.292 57.581 56.400 -0.185 0.000 0.800 90 E CB -0.129 29.503 29.700 -0.114 0.000 0.746 90 E HN 0.457 nan 8.360 nan 0.000 0.452 91 R N 1.788 122.091 120.500 -0.328 0.000 2.092 91 R HA -0.095 4.245 4.340 0.000 0.000 0.231 91 R C 1.965 177.933 176.300 -0.553 0.000 1.119 91 R CA 1.535 57.429 56.100 -0.342 0.000 0.970 91 R CB -0.161 30.028 30.300 -0.186 0.000 0.864 91 R HN -0.019 nan 8.270 nan 0.000 0.440 92 K N -0.415 119.385 120.400 -1.000 0.000 2.103 92 K HA -0.087 4.233 4.320 0.000 0.000 0.207 92 K C 1.655 178.011 176.600 -0.407 0.000 1.048 92 K CA 1.501 57.231 56.287 -0.927 0.000 0.930 92 K CB -0.250 31.582 32.500 -1.114 0.000 0.716 92 K HN 0.233 nan 8.250 nan 0.000 0.444 93 A N 0.571 123.202 122.820 -0.314 0.000 2.178 93 A HA -0.037 4.283 4.320 0.000 0.000 0.218 93 A C 1.641 179.148 177.584 -0.129 0.000 1.157 93 A CA 0.965 52.899 52.037 -0.172 0.000 0.689 93 A CB -0.255 18.665 19.000 -0.133 0.000 0.787 93 A HN 0.349 nan 8.150 nan 0.000 0.465 94 L N -0.577 120.555 121.223 -0.151 0.000 2.693 94 L HA 0.278 4.618 4.340 0.000 0.000 0.235 94 L C -0.029 176.799 176.870 -0.070 0.000 1.127 94 L CA -0.425 54.358 54.840 -0.096 0.000 0.914 94 L CB -0.017 41.985 42.059 -0.096 0.000 1.193 94 L HN 0.209 nan 8.230 nan 0.000 0.502 95 L N 0.973 122.148 121.223 -0.080 0.000 2.485 95 L HA 0.135 4.475 4.340 0.000 0.000 0.275 95 L C 0.719 177.593 176.870 0.007 0.000 1.207 95 L CA 0.388 55.214 54.840 -0.024 0.000 0.855 95 L CB 0.691 42.745 42.059 -0.008 0.000 1.114 95 L HN 0.216 nan 8.230 nan 0.000 0.485 96 T N -2.805 111.767 114.554 0.031 0.000 2.916 96 T HA 0.229 4.579 4.350 0.000 0.000 0.292 96 T C 0.713 175.469 174.700 0.094 0.000 1.064 96 T CA -0.689 61.448 62.100 0.062 0.000 1.011 96 T CB 1.524 70.425 68.868 0.055 0.000 1.152 96 T HN 0.627 nan 8.240 nan 0.000 0.510 97 H N 0.816 119.901 119.070 0.025 0.000 2.265 97 H HA -0.125 4.431 4.556 0.000 0.000 0.293 97 H C 1.408 176.761 175.328 0.041 0.000 1.089 97 H CA 2.847 58.916 56.048 0.034 0.000 1.244 97 H CB -0.184 29.596 29.762 0.029 0.000 1.355 97 H HN 0.704 nan 8.280 nan 0.000 0.485 98 D N -0.623 119.847 120.400 0.116 0.000 2.144 98 D HA -0.125 4.515 4.640 0.000 0.000 0.200 98 D C 1.922 178.231 176.300 0.015 0.000 0.978 98 D CA 1.352 55.384 54.000 0.054 0.000 0.833 98 D CB -0.596 40.253 40.800 0.082 0.000 0.961 98 D HN 0.573 nan 8.370 nan 0.000 0.470 99 D N 0.391 120.805 120.400 0.023 0.000 2.092 99 D HA -0.150 4.490 4.640 0.000 0.000 0.193 99 D C 1.992 178.298 176.300 0.009 0.000 0.994 99 D CA 1.114 55.124 54.000 0.017 0.000 0.828 99 D CB -0.065 40.749 40.800 0.022 0.000 0.963 99 D HN -0.028 nan 8.370 nan 0.000 0.450 100 V N 0.304 120.218 119.914 -0.000 0.000 2.295 100 V HA -0.222 3.898 4.120 0.000 0.000 0.246 100 V C 2.501 178.576 176.094 -0.031 0.000 1.049 100 V CA 2.029 64.325 62.300 -0.007 0.000 1.024 100 V CB -0.518 31.300 31.823 -0.009 0.000 0.648 100 V HN 0.246 nan 8.190 nan 0.000 0.447 101 K N -0.390 119.974 120.400 -0.060 0.000 2.057 101 K HA -0.220 4.100 4.320 0.000 0.000 0.207 101 K C 2.289 178.961 176.600 0.121 0.000 1.049 101 K CA 1.625 57.921 56.287 0.015 0.000 0.931 101 K CB -0.235 32.264 32.500 -0.002 0.000 0.714 101 K HN 0.537 nan 8.250 nan 0.000 0.440 102 Q N 0.300 120.140 119.800 0.066 0.000 2.079 102 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 102 Q C 2.197 178.221 176.000 0.041 0.000 0.974 102 Q CA 1.311 57.154 55.803 0.065 0.000 0.840 102 Q CB -0.018 28.732 28.738 0.020 0.000 0.898 102 Q HN 0.264 nan 8.270 nan 0.000 0.430 103 R N 0.145 120.644 120.500 -0.003 0.000 2.073 103 R HA -0.040 4.300 4.340 0.000 0.000 0.229 103 R C 2.322 178.564 176.300 -0.096 0.000 1.120 103 R CA 0.975 57.040 56.100 -0.059 0.000 0.967 103 R CB -0.338 29.933 30.300 -0.049 0.000 0.862 103 R HN 0.180 nan 8.270 nan 0.000 0.436 104 A N 0.464 123.241 122.820 -0.072 0.000 1.883 104 A HA -0.201 4.119 4.320 0.000 0.000 0.217 104 A C 1.825 179.312 177.584 -0.162 0.000 1.186 104 A CA 1.205 53.158 52.037 -0.140 0.000 0.624 104 A CB -0.922 17.983 19.000 -0.160 0.000 0.822 104 A HN 0.485 nan 8.150 nan 0.000 0.444 105 W N -0.170 121.049 121.300 -0.136 0.000 2.374 105 W HA -0.153 4.507 4.660 0.000 0.000 0.288 105 W C 2.660 179.061 176.519 -0.197 0.000 1.218 105 W CA 1.527 58.791 57.345 -0.136 0.000 1.245 105 W CB -0.008 29.390 29.460 -0.103 0.000 1.126 105 W HN 0.555 nan 8.180 nan 0.000 0.545 106 Q N -0.478 119.315 119.800 -0.011 0.000 2.050 106 Q HA -0.203 4.137 4.340 0.000 0.000 0.202 106 Q C 1.892 177.528 176.000 -0.607 0.000 0.980 106 Q CA 2.405 58.062 55.803 -0.243 0.000 0.840 106 Q CB -0.385 28.174 28.738 -0.298 0.000 0.898 106 Q HN 0.081 nan 8.270 nan 0.000 0.424 107 T N 1.267 115.466 114.554 -0.593 0.000 2.821 107 T HA -0.065 4.285 4.350 0.000 0.000 0.267 107 T C 1.799 176.336 174.700 -0.271 0.000 1.046 107 T CA 0.996 62.726 62.100 -0.618 0.000 1.139 107 T CB -0.135 68.476 68.868 -0.427 0.000 0.871 107 T HN 0.226 nan 8.240 nan 0.000 0.454 108 L N 0.549 121.645 121.223 -0.211 0.000 2.079 108 L HA -0.124 4.216 4.340 0.000 0.000 0.210 108 L C 2.615 179.479 176.870 -0.011 0.000 1.081 108 L CA 1.412 56.158 54.840 -0.157 0.000 0.752 108 L CB -0.425 41.407 42.059 -0.380 0.000 0.896 108 L HN 0.212 nan 8.230 nan 0.000 0.433 109 K N -1.056 119.385 120.400 0.069 0.000 2.057 109 K HA -0.187 4.133 4.320 0.000 0.000 0.207 109 K C 1.972 178.725 176.600 0.255 0.000 1.049 109 K CA 1.402 57.782 56.287 0.154 0.000 0.931 109 K CB -0.238 32.364 32.500 0.170 0.000 0.714 109 K HN 0.249 nan 8.250 nan 0.000 0.440 110 W N 2.095 123.403 121.300 0.014 0.000 2.338 110 W HA -0.125 4.535 4.660 0.000 0.000 0.304 110 W C 2.056 178.582 176.519 0.012 0.000 1.212 110 W CA 0.676 58.025 57.345 0.006 0.000 1.264 110 W CB -0.983 28.474 29.460 -0.006 0.000 1.142 110 W HN 0.225 nan 8.180 nan 0.000 0.512 111 Q N -0.232 119.706 119.800 0.231 0.000 2.046 111 Q HA -0.157 4.183 4.340 0.000 0.000 0.200 111 Q C 2.195 178.278 176.000 0.138 0.000 0.975 111 Q CA 1.781 57.673 55.803 0.148 0.000 0.836 111 Q CB -0.637 28.146 28.738 0.075 0.000 0.896 111 Q HN 0.278 nan 8.270 nan 0.000 0.428 112 I N 0.866 121.506 120.570 0.117 0.000 2.163 112 I HA -0.308 3.862 4.170 0.000 0.000 0.243 112 I C 2.435 178.621 176.117 0.114 0.000 1.085 112 I CA 1.116 62.483 61.300 0.111 0.000 1.347 112 I CB -0.476 37.564 38.000 0.068 0.000 1.044 112 I HN 0.162 nan 8.210 nan 0.000 0.408 113 A N 0.634 123.523 122.820 0.114 0.000 2.024 113 A HA -0.168 4.153 4.320 0.000 0.000 0.220 113 A C 1.689 179.333 177.584 0.100 0.000 1.164 113 A CA 1.711 53.803 52.037 0.091 0.000 0.643 113 A CB -0.523 18.524 19.000 0.078 0.000 0.806 113 A HN 0.443 nan 8.150 nan 0.000 0.451 114 N N -0.669 118.113 118.700 0.137 0.000 2.276 114 N HA 0.239 4.979 4.740 0.000 0.000 0.212 114 N C 0.946 176.627 175.510 0.285 0.000 1.127 114 N CA 0.825 53.980 53.050 0.175 0.000 0.834 114 N CB 0.306 38.881 38.487 0.147 0.000 1.014 114 N HN 0.575 nan 8.380 nan 0.000 0.491 115 G N 0.836 109.763 108.800 0.212 0.000 2.160 115 G HA2 -0.288 3.672 3.960 0.000 0.000 0.251 115 G HA3 -0.288 3.672 3.960 0.000 0.000 0.251 115 G C -0.020 175.011 174.900 0.219 0.000 1.008 115 G CA -0.147 45.063 45.100 0.183 0.000 0.724 115 G HN 0.377 nan 8.290 nan 0.000 0.514 116 I N 0.257 120.965 120.570 0.229 0.000 2.312 116 I HA 0.262 4.432 4.170 0.000 0.000 0.291 116 I C 1.244 177.429 176.117 0.114 0.000 1.031 116 I CA -0.150 61.278 61.300 0.213 0.000 1.293 116 I CB 1.357 39.469 38.000 0.187 0.000 1.403 116 I HN 0.150 nan 8.210 nan 0.000 0.484 117 Q N 4.035 123.877 119.800 0.069 0.000 2.217 117 Q HA 0.217 4.557 4.340 0.000 0.000 0.217 117 Q C -0.680 175.090 176.000 -0.383 0.000 0.844 117 Q CA 0.078 55.807 55.803 -0.123 0.000 0.957 117 Q CB 0.722 29.354 28.738 -0.176 0.000 1.127 117 Q HN 0.654 nan 8.270 nan 0.000 0.503 118 H N -0.556 118.563 119.070 0.081 0.000 2.840 118 H HA 0.472 5.028 4.556 0.000 0.000 0.340 118 H C -1.381 173.949 175.328 0.004 0.000 1.004 118 H CA -0.596 55.472 56.048 0.034 0.000 1.288 118 H CB 1.900 31.683 29.762 0.036 0.000 1.607 118 H HN -0.178 nan 8.280 nan 0.000 0.522 119 V N 3.146 123.093 119.914 0.054 0.000 2.686 119 V HA 0.392 4.512 4.120 0.000 0.000 0.306 119 V C -0.456 175.593 176.094 -0.074 0.000 1.065 119 V CA -0.904 61.387 62.300 -0.015 0.000 0.894 119 V CB 2.135 33.927 31.823 -0.052 0.000 1.004 119 V HN 0.685 nan 8.190 nan 0.000 0.424 120 R N 2.206 122.634 120.500 -0.119 0.000 2.246 120 R HA 0.562 4.902 4.340 0.000 0.000 0.332 120 R C -0.495 175.618 176.300 -0.311 0.000 0.974 120 R CA -0.127 55.838 56.100 -0.226 0.000 0.837 120 R CB 1.394 31.536 30.300 -0.262 0.000 1.145 120 R HN 0.769 nan 8.270 nan 0.000 0.467 121 T N 2.979 117.340 114.554 -0.322 0.000 2.795 121 T HA 0.261 4.611 4.350 0.000 0.000 0.282 121 T C -0.657 173.744 174.700 -0.498 0.000 0.980 121 T CA -0.459 61.433 62.100 -0.347 0.000 1.012 121 T CB 0.341 69.075 68.868 -0.222 0.000 0.936 121 T HN 0.657 nan 8.240 nan 0.000 0.457 122 H N 1.790 120.539 119.070 -0.536 0.000 2.629 122 H HA 0.556 5.112 4.556 0.000 0.000 0.357 122 H C -0.200 174.986 175.328 -0.235 0.000 1.121 122 H CA -0.143 55.608 56.048 -0.496 0.000 1.406 122 H CB 0.966 30.133 29.762 -0.992 0.000 1.456 122 H HN 0.304 nan 8.280 nan 0.000 0.579 123 V N 2.400 122.356 119.914 0.071 0.000 2.623 123 V HA 0.052 4.173 4.120 0.000 0.000 0.304 123 V C -0.444 175.786 176.094 0.226 0.000 1.054 123 V CA -1.030 61.344 62.300 0.124 0.000 0.882 123 V CB 1.868 33.717 31.823 0.043 0.000 1.002 123 V HN 0.802 nan 8.190 nan 0.000 0.424 124 D N 3.544 124.113 120.400 0.282 0.000 2.382 124 D HA 0.098 4.738 4.640 0.000 0.000 0.259 124 D C 0.734 177.090 176.300 0.092 0.000 1.224 124 D CA 0.231 54.355 54.000 0.208 0.000 0.894 124 D CB 1.689 42.731 40.800 0.403 0.000 1.127 124 D HN 0.501 nan 8.370 nan 0.000 0.487 125 V N 1.260 121.162 119.914 -0.019 0.000 3.214 125 V HA 0.279 4.399 4.120 0.000 0.000 0.330 125 V C 0.492 176.515 176.094 -0.117 0.000 1.403 125 V CA -0.466 61.812 62.300 -0.036 0.000 1.143 125 V CB -0.107 31.704 31.823 -0.019 0.000 1.098 125 V HN 0.325 nan 8.190 nan 0.000 0.463 126 S N 3.030 118.577 115.700 -0.255 0.000 4.087 126 S HA 0.450 4.920 4.470 0.000 0.000 0.213 126 S C -0.312 174.090 174.600 -0.330 0.000 1.415 126 S CA 0.111 57.959 58.200 -0.587 0.000 0.893 126 S CB -0.596 62.009 63.200 -0.991 0.000 1.529 126 S HN 0.803 nan 8.310 nan 0.000 0.457 127 D N 0.526 120.908 120.400 -0.030 0.000 2.301 127 D HA 0.237 4.877 4.640 0.000 0.000 0.203 127 D C 0.452 176.803 176.300 0.085 0.000 1.300 127 D CA -0.456 53.579 54.000 0.058 0.000 0.899 127 D CB 0.294 41.104 40.800 0.016 0.000 1.597 127 D HN 0.184 nan 8.370 nan 0.000 0.538 128 A N 2.385 125.274 122.820 0.115 0.000 2.024 128 A HA -0.131 4.189 4.320 0.000 0.000 0.220 128 A C 1.886 179.498 177.584 0.047 0.000 1.164 128 A CA 2.378 54.461 52.037 0.076 0.000 0.643 128 A CB -0.572 18.464 19.000 0.059 0.000 0.806 128 A HN 0.657 nan 8.150 nan 0.000 0.451 129 T N -3.159 111.420 114.554 0.042 0.000 3.067 129 T HA 0.199 4.550 4.350 0.000 0.000 0.261 129 T C 0.813 175.537 174.700 0.039 0.000 1.110 129 T CA 0.561 62.681 62.100 0.033 0.000 1.113 129 T CB -0.692 68.192 68.868 0.028 0.000 0.917 129 T HN 0.674 nan 8.240 nan 0.000 0.499 130 L N 1.396 122.644 121.223 0.042 0.000 3.781 130 L HA -0.250 4.090 4.340 0.000 0.000 0.426 130 L C 1.518 178.425 176.870 0.062 0.000 1.197 130 L CA 0.389 55.256 54.840 0.045 0.000 0.907 130 L CB -2.653 39.426 42.059 0.033 0.000 1.812 130 L HN 0.358 nan 8.230 nan 0.000 0.956 131 T N -0.585 114.009 114.554 0.067 0.000 2.652 131 T HA -0.221 4.129 4.350 0.000 0.000 0.267 131 T C 1.913 176.673 174.700 0.100 0.000 1.039 131 T CA 1.887 64.041 62.100 0.090 0.000 1.153 131 T CB -0.027 68.885 68.868 0.073 0.000 0.863 131 T HN 0.673 nan 8.240 nan 0.000 0.428 132 A N 0.943 123.820 122.820 0.095 0.000 1.930 132 A HA 0.031 4.351 4.320 0.000 0.000 0.217 132 A C 2.244 179.862 177.584 0.057 0.000 1.175 132 A CA 1.187 53.277 52.037 0.089 0.000 0.627 132 A CB -0.754 18.342 19.000 0.160 0.000 0.815 132 A HN 0.411 nan 8.150 nan 0.000 0.443 133 L N -0.036 121.223 121.223 0.060 0.000 2.017 133 L HA -0.151 4.189 4.340 0.000 0.000 0.208 133 L C 2.226 179.118 176.870 0.037 0.000 1.073 133 L CA 2.299 57.159 54.840 0.034 0.000 0.745 133 L CB -0.469 41.606 42.059 0.027 0.000 0.894 133 L HN 0.331 nan 8.230 nan 0.000 0.432 134 K N -0.498 119.944 120.400 0.070 0.000 2.057 134 K HA -0.132 4.188 4.320 0.000 0.000 0.207 134 K C 2.096 178.780 176.600 0.141 0.000 1.049 134 K CA 1.359 57.714 56.287 0.112 0.000 0.931 134 K CB -0.443 32.145 32.500 0.146 0.000 0.714 134 K HN 0.501 nan 8.250 nan 0.000 0.440 135 A N 1.137 123.994 122.820 0.062 0.000 1.902 135 A HA -0.194 4.126 4.320 0.000 0.000 0.217 135 A C 2.127 179.657 177.584 -0.090 0.000 1.181 135 A CA 1.563 53.484 52.037 -0.193 0.000 0.623 135 A CB -0.390 18.417 19.000 -0.322 0.000 0.818 135 A HN 0.201 nan 8.150 nan 0.000 0.443 136 M N -0.418 119.152 119.600 -0.050 0.000 2.229 136 M HA 0.051 4.531 4.480 0.000 0.000 0.264 136 M C 1.787 178.058 176.300 -0.048 0.000 1.063 136 M CA 1.204 56.466 55.300 -0.064 0.000 1.114 136 M CB -0.627 31.936 32.600 -0.061 0.000 1.387 136 M HN 0.374 nan 8.290 nan 0.000 0.420 137 L N -0.741 120.474 121.223 -0.013 0.000 2.131 137 L HA -0.219 4.121 4.340 0.000 0.000 0.210 137 L C 2.142 179.023 176.870 0.020 0.000 1.092 137 L CA 1.288 56.128 54.840 -0.001 0.000 0.759 137 L CB -0.630 41.438 42.059 0.014 0.000 0.903 137 L HN 0.360 nan 8.230 nan 0.000 0.435 138 E N -0.579 119.649 120.200 0.046 0.000 2.046 138 E HA -0.160 4.190 4.350 0.000 0.000 0.190 138 E C 2.295 178.941 176.600 0.077 0.000 0.982 138 E CA 1.125 57.574 56.400 0.082 0.000 0.800 138 E CB -0.063 29.717 29.700 0.134 0.000 0.756 138 E HN 0.239 nan 8.360 nan 0.000 0.449 139 V N 2.098 122.026 119.914 0.022 0.000 2.332 139 V HA -0.322 3.798 4.120 0.000 0.000 0.248 139 V C 2.437 178.475 176.094 -0.094 0.000 1.055 139 V CA 2.090 64.360 62.300 -0.050 0.000 1.038 139 V CB -0.531 31.166 31.823 -0.211 0.000 0.651 139 V HN 0.244 nan 8.190 nan 0.000 0.450 140 K N -0.134 120.218 120.400 -0.080 0.000 2.044 140 K HA -0.282 4.038 4.320 0.000 0.000 0.210 140 K C 2.235 178.825 176.600 -0.016 0.000 1.049 140 K CA 2.094 58.338 56.287 -0.072 0.000 0.927 140 K CB -0.195 32.269 32.500 -0.059 0.000 0.713 140 K HN 0.563 nan 8.250 nan 0.000 0.443 141 Q N 0.116 119.931 119.800 0.024 0.000 2.079 141 Q HA -0.167 4.173 4.340 0.000 0.000 0.200 141 Q C 2.019 178.086 176.000 0.112 0.000 0.974 141 Q CA 1.703 57.537 55.803 0.052 0.000 0.840 141 Q CB -0.004 28.769 28.738 0.058 0.000 0.898 141 Q HN 0.476 nan 8.270 nan 0.000 0.430 142 E N 0.077 120.393 120.200 0.192 0.000 2.106 142 E HA -0.134 4.216 4.350 0.000 0.000 0.192 142 E C 1.831 178.759 176.600 0.547 0.000 0.984 142 E CA 1.018 57.651 56.400 0.389 0.000 0.806 142 E CB 0.070 30.120 29.700 0.584 0.000 0.750 142 E HN 0.068 nan 8.360 nan 0.000 0.458 143 V N 0.437 120.528 119.914 0.295 0.000 3.541 143 V HA 0.079 4.199 4.120 0.000 0.000 0.267 143 V C 1.808 178.052 176.094 0.251 0.000 1.213 143 V CA 0.895 63.364 62.300 0.281 0.000 1.149 143 V CB -0.062 31.549 31.823 -0.353 0.000 0.822 143 V HN 0.273 nan 8.190 nan 0.000 0.462 144 A N 1.108 123.982 122.820 0.089 0.000 1.978 144 A HA -0.095 4.225 4.320 0.000 0.000 0.220 144 A C 0.368 177.859 177.584 -0.155 0.000 1.170 144 A CA 1.934 53.953 52.037 -0.030 0.000 0.636 144 A CB -1.681 17.297 19.000 -0.036 0.000 0.810 144 A HN 0.597 nan 8.150 nan 0.000 0.448 145 P HA -0.129 nan 4.420 nan 0.000 0.221 145 P C 0.989 177.829 177.300 -0.766 0.000 1.145 145 P CA 1.034 63.661 63.100 -0.789 0.000 0.795 145 P CB 0.011 30.743 31.700 -1.615 0.000 0.775 146 W N -1.965 119.346 121.300 0.018 0.000 3.063 146 W HA 0.390 5.050 4.660 0.000 0.000 0.246 146 W C 0.637 177.122 176.519 -0.058 0.000 1.145 146 W CA 0.092 57.440 57.345 0.005 0.000 1.510 146 W CB 0.516 30.013 29.460 0.060 0.000 0.904 146 W HN -0.212 nan 8.180 nan 0.000 0.679 147 I N 1.484 122.131 120.570 0.128 0.000 2.569 147 I HA 0.103 4.273 4.170 0.000 0.000 0.290 147 I C -0.902 175.175 176.117 -0.068 0.000 1.088 147 I CA -0.593 60.698 61.300 -0.017 0.000 1.047 147 I CB 2.548 40.536 38.000 -0.020 0.000 1.237 147 I HN -0.399 nan 8.210 nan 0.000 0.421 148 D N 6.577 126.903 120.400 -0.123 0.000 2.365 148 D HA 0.257 4.897 4.640 0.000 0.000 0.237 148 D C -1.036 175.247 176.300 -0.030 0.000 1.190 148 D CA -0.214 53.756 54.000 -0.050 0.000 0.867 148 D CB 0.952 41.772 40.800 0.033 0.000 1.050 148 D HN 0.184 nan 8.370 nan 0.000 0.491 149 L N 3.987 125.176 121.223 -0.056 0.000 2.272 149 L HA 0.329 4.669 4.340 0.000 0.000 0.289 149 L C -0.289 176.530 176.870 -0.084 0.000 1.032 149 L CA -0.249 54.540 54.840 -0.085 0.000 0.810 149 L CB 1.200 43.185 42.059 -0.125 0.000 1.205 149 L HN 0.340 nan 8.230 nan 0.000 0.422 150 Q N 5.015 124.755 119.800 -0.100 0.000 2.243 150 Q HA 0.498 4.838 4.340 0.000 0.000 0.252 150 Q C -0.991 174.906 176.000 -0.172 0.000 0.909 150 Q CA -0.333 55.396 55.803 -0.124 0.000 0.922 150 Q CB 2.188 30.845 28.738 -0.136 0.000 1.215 150 Q HN 0.602 nan 8.270 nan 0.000 0.427 151 I N 1.756 122.231 120.570 -0.158 0.000 2.362 151 I HA 0.403 4.574 4.170 0.000 0.000 0.289 151 I C -0.494 175.506 176.117 -0.196 0.000 0.994 151 I CA -0.602 60.593 61.300 -0.174 0.000 1.158 151 I CB 1.605 39.535 38.000 -0.118 0.000 1.315 151 I HN 0.561 nan 8.210 nan 0.000 0.451 152 A N 5.673 128.326 122.820 -0.278 0.000 2.258 152 A HA 0.771 5.091 4.320 0.000 0.000 0.316 152 A C 0.157 177.685 177.584 -0.093 0.000 1.279 152 A CA -0.563 51.319 52.037 -0.258 0.000 0.876 152 A CB 0.749 19.415 19.000 -0.557 0.000 1.170 152 A HN 0.787 nan 8.150 nan 0.000 0.520 153 A N 2.563 125.364 122.820 -0.033 0.000 2.438 153 A HA 0.483 4.803 4.320 0.000 0.000 0.280 153 A C -0.579 177.092 177.584 0.145 0.000 1.160 153 A CA 0.033 52.088 52.037 0.030 0.000 0.821 153 A CB -0.524 18.462 19.000 -0.022 0.000 1.101 153 A HN 1.113 nan 8.150 nan 0.000 0.515 154 F N 7.017 126.956 119.950 -0.018 0.000 2.347 154 F HA 0.511 5.038 4.527 0.000 0.000 0.366 154 F C -2.348 173.414 175.800 -0.065 0.000 1.107 154 F CA -3.375 54.612 58.000 -0.021 0.000 1.058 154 F CB 2.118 41.114 39.000 -0.005 0.000 1.236 154 F HN 0.361 nan 8.300 nan 0.000 0.456 155 P HA 0.039 nan 4.420 nan 0.000 0.238 155 P C 0.257 177.134 177.300 -0.704 0.000 1.794 155 P CA 0.117 62.984 63.100 -0.389 0.000 1.088 155 P CB 0.939 32.528 31.700 -0.185 0.000 1.923 156 Q N 2.807 121.977 119.800 -1.049 0.000 2.197 156 Q HA -0.204 4.136 4.340 0.000 0.000 0.207 156 Q C 1.156 176.811 176.000 -0.576 0.000 0.984 156 Q CA 1.899 56.978 55.803 -1.207 0.000 0.869 156 Q CB -0.296 27.995 28.738 -0.745 0.000 0.906 156 Q HN 0.422 nan 8.270 nan 0.000 0.426 157 E N -0.728 119.253 120.200 -0.365 0.000 2.465 157 E HA 0.325 4.675 4.350 0.000 0.000 0.195 157 E C -0.091 176.566 176.600 0.094 0.000 1.028 157 E CA 0.168 56.574 56.400 0.009 0.000 0.899 157 E CB 0.514 30.159 29.700 -0.091 0.000 1.032 157 E HN 0.422 nan 8.360 nan 0.000 0.468 158 G N 0.773 109.548 108.800 -0.042 0.000 2.629 158 G HA2 -0.200 3.760 3.960 0.000 0.000 0.686 158 G HA3 -0.200 3.760 3.960 0.000 0.000 0.686 158 G C 0.175 175.030 174.900 -0.076 0.000 1.232 158 G CA -0.741 44.328 45.100 -0.051 0.000 0.803 158 G HN 0.112 nan 8.290 nan 0.000 0.638 159 I N 0.257 120.777 120.570 -0.083 0.000 2.385 159 I HA 0.054 4.224 4.170 0.000 0.000 0.244 159 I C 2.493 178.546 176.117 -0.106 0.000 1.089 159 I CA 0.772 62.032 61.300 -0.068 0.000 1.410 159 I CB -0.186 37.783 38.000 -0.051 0.000 1.117 159 I HN 0.356 nan 8.210 nan 0.000 0.429 160 L N -0.292 120.813 121.223 -0.197 0.000 2.375 160 L HA 0.065 4.405 4.340 0.000 0.000 0.215 160 L C 2.023 178.652 176.870 -0.402 0.000 1.108 160 L CA 1.117 55.733 54.840 -0.374 0.000 0.830 160 L CB -0.221 41.433 42.059 -0.674 0.000 0.959 160 L HN 0.012 nan 8.230 nan 0.000 0.457 161 S N -1.821 113.665 115.700 -0.356 0.000 2.556 161 S HA 0.148 4.618 4.470 0.000 0.000 0.216 161 S C -0.171 174.228 174.600 -0.334 0.000 0.970 161 S CA -0.142 57.669 58.200 -0.649 0.000 0.912 161 S CB -0.138 62.384 63.200 -1.131 0.000 0.790 161 S HN 0.273 nan 8.310 nan 0.000 0.504 162 Y N 2.072 122.229 120.300 -0.239 0.000 2.462 162 Y HA 0.454 5.004 4.550 0.000 0.000 0.346 162 Y C -3.019 172.833 175.900 -0.079 0.000 0.976 162 Y CA -2.632 55.400 58.100 -0.113 0.000 1.044 162 Y CB 1.259 39.669 38.460 -0.083 0.000 1.230 162 Y HN -0.072 nan 8.280 nan 0.000 0.455 163 P HA 0.071 nan 4.420 nan 0.000 0.263 163 P C -0.785 176.406 177.300 -0.182 0.000 1.195 163 P CA 0.701 63.597 63.100 -0.339 0.000 0.762 163 P CB 0.344 31.802 31.700 -0.404 0.000 0.799 164 N N 1.640 120.298 118.700 -0.070 0.000 2.714 164 N HA -0.164 4.576 4.740 0.000 0.000 0.250 164 N C 1.354 176.900 175.510 0.060 0.000 1.117 164 N CA 1.321 54.368 53.050 -0.006 0.000 0.719 164 N CB -1.703 36.782 38.487 -0.004 0.000 1.081 164 N HN 0.652 nan 8.380 nan 0.000 0.557 165 G N 0.554 109.407 108.800 0.089 0.000 2.446 165 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 165 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 165 G C 1.209 176.128 174.900 0.032 0.000 1.168 165 G CA 1.318 46.488 45.100 0.117 0.000 0.771 165 G HN 0.578 nan 8.290 nan 0.000 0.551 166 E N 0.370 120.572 120.200 0.004 0.000 2.072 166 E HA -0.031 4.319 4.350 0.000 0.000 0.191 166 E C 2.835 179.441 176.600 0.010 0.000 0.985 166 E CA 0.906 57.307 56.400 0.001 0.000 0.801 166 E CB -0.235 29.462 29.700 -0.005 0.000 0.750 166 E HN 0.332 nan 8.360 nan 0.000 0.452 167 A N 1.032 123.859 122.820 0.013 0.000 1.908 167 A HA -0.184 4.136 4.320 0.000 0.000 0.218 167 A C 2.193 179.784 177.584 0.010 0.000 1.181 167 A CA 1.283 53.329 52.037 0.015 0.000 0.627 167 A CB -0.706 18.303 19.000 0.015 0.000 0.818 167 A HN 0.308 nan 8.150 nan 0.000 0.445 168 L N -1.239 119.997 121.223 0.021 0.000 2.093 168 L HA -0.149 4.191 4.340 0.000 0.000 0.208 168 L C 2.528 179.390 176.870 -0.013 0.000 1.085 168 L CA 0.983 55.833 54.840 0.016 0.000 0.755 168 L CB -0.476 41.612 42.059 0.048 0.000 0.904 168 L HN 0.455 nan 8.230 nan 0.000 0.435 169 L N 0.278 121.490 121.223 -0.018 0.000 2.012 169 L HA -0.251 4.089 4.340 0.000 0.000 0.210 169 L C 2.461 179.286 176.870 -0.074 0.000 1.073 169 L CA 1.945 56.761 54.840 -0.039 0.000 0.748 169 L CB -0.520 41.523 42.059 -0.026 0.000 0.891 169 L HN 0.287 nan 8.230 nan 0.000 0.431 170 E N -0.785 119.379 120.200 -0.061 0.000 2.072 170 E HA -0.285 4.065 4.350 0.000 0.000 0.191 170 E C 2.142 178.647 176.600 -0.157 0.000 0.985 170 E CA 1.253 57.585 56.400 -0.112 0.000 0.801 170 E CB -0.185 29.513 29.700 -0.003 0.000 0.750 170 E HN 0.658 nan 8.360 nan 0.000 0.452 171 E N -0.053 120.101 120.200 -0.077 0.000 2.085 171 E HA -0.250 4.100 4.350 0.000 0.000 0.194 171 E C 1.932 178.477 176.600 -0.091 0.000 0.994 171 E CA 1.123 57.485 56.400 -0.063 0.000 0.801 171 E CB -0.188 29.499 29.700 -0.023 0.000 0.743 171 E HN 0.355 nan 8.360 nan 0.000 0.453 172 A N 1.068 123.835 122.820 -0.088 0.000 1.908 172 A HA -0.189 4.131 4.320 0.000 0.000 0.218 172 A C 2.209 179.708 177.584 -0.142 0.000 1.181 172 A CA 1.424 53.408 52.037 -0.088 0.000 0.627 172 A CB -0.710 18.252 19.000 -0.064 0.000 0.818 172 A HN 0.325 nan 8.150 nan 0.000 0.445 173 L N -1.268 119.811 121.223 -0.241 0.000 2.046 173 L HA -0.179 4.161 4.340 0.000 0.000 0.208 173 L C 2.809 179.459 176.870 -0.366 0.000 1.077 173 L CA 1.462 56.079 54.840 -0.372 0.000 0.747 173 L CB -0.556 41.098 42.059 -0.675 0.000 0.896 173 L HN 0.352 nan 8.230 nan 0.000 0.432 174 R N 0.121 120.414 120.500 -0.344 0.000 2.152 174 R HA -0.099 4.241 4.340 0.000 0.000 0.232 174 R C 2.099 178.359 176.300 -0.065 0.000 1.117 174 R CA 1.010 57.022 56.100 -0.147 0.000 0.981 174 R CB -0.266 29.997 30.300 -0.060 0.000 0.870 174 R HN 0.368 nan 8.270 nan 0.000 0.451 175 L N -0.916 120.262 121.223 -0.074 0.000 2.554 175 L HA 0.113 4.454 4.340 0.000 0.000 0.226 175 L C 1.176 178.024 176.870 -0.037 0.000 1.137 175 L CA 0.621 55.438 54.840 -0.038 0.000 0.863 175 L CB 0.355 42.397 42.059 -0.028 0.000 0.985 175 L HN 0.484 nan 8.230 nan 0.000 0.451 176 G N -0.781 107.982 108.800 -0.060 0.000 2.183 176 G HA2 -0.148 3.812 3.960 0.000 0.000 0.168 176 G HA3 -0.148 3.812 3.960 0.000 0.000 0.168 176 G C 0.341 175.204 174.900 -0.061 0.000 1.008 176 G CA -0.266 44.805 45.100 -0.047 0.000 0.677 176 G HN 0.364 nan 8.290 nan 0.000 0.498 177 A N 0.510 123.281 122.820 -0.083 0.000 2.540 177 A HA 0.482 4.803 4.320 0.000 0.000 0.239 177 A C 1.196 178.725 177.584 -0.091 0.000 1.061 177 A CA 0.983 52.968 52.037 -0.088 0.000 0.758 177 A CB 0.269 19.214 19.000 -0.092 0.000 0.991 177 A HN 0.233 nan 8.150 nan 0.000 0.502 178 D N 0.542 120.887 120.400 -0.093 0.000 2.289 178 D HA 0.076 4.716 4.640 0.000 0.000 0.207 178 D C 0.049 176.291 176.300 -0.096 0.000 0.966 178 D CA 1.195 55.144 54.000 -0.085 0.000 0.868 178 D CB 0.226 40.971 40.800 -0.091 0.000 0.943 178 D HN 0.262 nan 8.370 nan 0.000 0.514 179 V N 1.310 121.153 119.914 -0.117 0.000 2.760 179 V HA 0.250 4.370 4.120 0.000 0.000 0.309 179 V C -0.071 175.962 176.094 -0.102 0.000 1.077 179 V CA -0.980 61.245 62.300 -0.125 0.000 0.910 179 V CB 2.720 34.439 31.823 -0.173 0.000 1.008 179 V HN -0.266 nan 8.190 nan 0.000 0.424 180 V N 2.987 122.845 119.914 -0.093 0.000 2.407 180 V HA 0.772 4.892 4.120 0.000 0.000 0.278 180 V C 0.859 176.939 176.094 -0.023 0.000 1.037 180 V CA 0.033 62.295 62.300 -0.063 0.000 0.900 180 V CB 1.116 32.892 31.823 -0.078 0.000 0.983 180 V HN 1.010 nan 8.190 nan 0.000 0.459 181 G N 2.512 111.346 108.800 0.056 0.000 2.552 181 G HA2 0.898 4.858 3.960 0.000 0.000 0.324 181 G HA3 0.898 4.858 3.960 0.000 0.000 0.324 181 G C -0.659 174.331 174.900 0.149 0.000 1.217 181 G CA -0.145 45.055 45.100 0.167 0.000 0.989 181 G HN 1.267 nan 8.290 nan 0.000 0.490 182 A N -0.964 121.986 122.820 0.217 0.000 2.566 182 A HA 0.698 5.018 4.320 0.000 0.000 0.290 182 A C -1.344 176.359 177.584 0.198 0.000 1.071 182 A CA -0.444 51.678 52.037 0.141 0.000 0.658 182 A CB 1.006 20.065 19.000 0.099 0.000 1.285 182 A HN 1.331 nan 8.150 nan 0.000 0.427 183 I N 1.310 121.920 120.570 0.066 0.000 2.878 183 I HA 0.288 4.458 4.170 0.000 0.000 0.286 183 I C -2.087 173.912 176.117 -0.197 0.000 1.593 183 I CA -1.754 59.547 61.300 0.001 0.000 0.806 183 I CB 1.990 39.967 38.000 -0.039 0.000 1.811 183 I HN 0.436 nan 8.210 nan 0.000 0.593 184 P HA -0.186 nan 4.420 nan 0.000 0.218 184 P C 1.299 178.229 177.300 -0.617 0.000 1.149 184 P CA 1.417 64.182 63.100 -0.559 0.000 0.817 184 P CB -0.286 30.824 31.700 -0.984 0.000 0.785 185 H N -2.345 116.635 119.070 -0.149 0.000 2.545 185 H HA 0.014 4.570 4.556 0.000 0.000 0.282 185 H C 1.335 176.861 175.328 0.329 0.000 1.020 185 H CA 0.404 56.617 56.048 0.274 0.000 1.243 185 H CB -1.026 28.992 29.762 0.428 0.000 1.377 185 H HN 0.123 nan 8.280 nan 0.000 0.581 186 F N 2.177 121.939 119.950 -0.312 0.000 2.749 186 F HA 0.184 4.711 4.527 0.000 0.000 0.300 186 F C 0.688 176.486 175.800 -0.004 0.000 1.103 186 F CA -0.546 57.413 58.000 -0.068 0.000 1.342 186 F CB 0.307 39.222 39.000 -0.141 0.000 1.098 186 F HN -0.097 nan 8.300 nan 0.000 0.586 187 E N 0.423 120.607 120.200 -0.026 0.000 2.404 187 E HA -0.071 4.279 4.350 0.000 0.000 0.261 187 E C 1.066 177.711 176.600 0.076 0.000 1.074 187 E CA -0.034 56.343 56.400 -0.038 0.000 0.917 187 E CB 0.282 30.004 29.700 0.037 0.000 0.965 187 E HN 0.100 nan 8.360 nan 0.000 0.433 188 F N 0.367 120.337 119.950 0.033 0.000 2.161 188 F HA -0.142 4.385 4.527 0.000 0.000 0.300 188 F C 1.743 177.454 175.800 -0.149 0.000 1.089 188 F CA 1.134 59.078 58.000 -0.093 0.000 1.282 188 F CB -0.714 38.227 39.000 -0.099 0.000 1.010 188 F HN 0.317 nan 8.300 nan 0.000 0.485 189 T N -3.995 110.571 114.554 0.019 0.000 2.896 189 T HA 0.374 4.724 4.350 0.000 0.000 0.297 189 T C 0.886 175.663 174.700 0.128 0.000 1.108 189 T CA -0.904 61.177 62.100 -0.032 0.000 1.004 189 T CB 2.523 71.243 68.868 -0.245 0.000 1.159 189 T HN 0.015 nan 8.240 nan 0.000 0.499 190 R N 0.247 120.859 120.500 0.186 0.000 2.103 190 R HA -0.157 4.183 4.340 0.000 0.000 0.242 190 R C 1.637 178.135 176.300 0.330 0.000 1.142 190 R CA 2.101 58.412 56.100 0.351 0.000 0.960 190 R CB -0.291 30.123 30.300 0.190 0.000 0.858 190 R HN 0.772 nan 8.270 nan 0.000 0.439 191 E N -0.574 119.742 120.200 0.192 0.000 2.072 191 E HA -0.175 4.175 4.350 0.000 0.000 0.191 191 E C 1.762 178.550 176.600 0.314 0.000 0.985 191 E CA 1.220 57.746 56.400 0.210 0.000 0.801 191 E CB -0.335 29.448 29.700 0.139 0.000 0.750 191 E HN 0.367 nan 8.360 nan 0.000 0.452 192 Y N 0.542 120.905 120.300 0.104 0.000 2.207 192 Y HA -0.080 4.470 4.550 0.000 0.000 0.287 192 Y C 2.430 178.343 175.900 0.021 0.000 1.156 192 Y CA 1.122 59.254 58.100 0.053 0.000 1.182 192 Y CB -1.258 37.213 38.460 0.019 0.000 0.979 192 Y HN 0.129 nan 8.280 nan 0.000 0.521 193 G N -0.323 108.583 108.800 0.176 0.000 2.491 193 G HA2 -0.237 3.723 3.960 0.000 0.000 0.218 193 G HA3 -0.237 3.723 3.960 0.000 0.000 0.218 193 G C 1.934 176.852 174.900 0.030 0.000 1.180 193 G CA 1.699 46.702 45.100 -0.161 0.000 0.774 193 G HN 0.295 nan 8.290 nan 0.000 0.562 194 V N 0.663 120.765 119.914 0.313 0.000 2.343 194 V HA -0.154 3.966 4.120 0.000 0.000 0.247 194 V C 2.578 178.860 176.094 0.314 0.000 1.051 194 V CA 2.242 64.747 62.300 0.342 0.000 1.036 194 V CB -0.389 31.642 31.823 0.346 0.000 0.654 194 V HN 0.569 nan 8.190 nan 0.000 0.451 195 E N 0.667 121.024 120.200 0.261 0.000 2.077 195 E HA -0.221 4.129 4.350 0.000 0.000 0.193 195 E C 2.375 179.085 176.600 0.184 0.000 0.989 195 E CA 1.511 58.044 56.400 0.222 0.000 0.800 195 E CB -0.122 29.660 29.700 0.135 0.000 0.746 195 E HN 0.734 nan 8.360 nan 0.000 0.452 196 S N 0.458 116.228 115.700 0.115 0.000 2.383 196 S HA -0.162 4.308 4.470 0.000 0.000 0.229 196 S C 2.056 176.727 174.600 0.118 0.000 1.030 196 S CA 0.975 59.216 58.200 0.067 0.000 1.002 196 S CB -0.535 62.666 63.200 0.002 0.000 0.829 196 S HN 0.303 nan 8.310 nan 0.000 0.467 197 L N 0.658 121.967 121.223 0.144 0.000 2.056 197 L HA -0.063 4.277 4.340 0.000 0.000 0.207 197 L C 3.033 180.027 176.870 0.208 0.000 1.078 197 L CA 1.476 56.429 54.840 0.189 0.000 0.749 197 L CB -0.889 41.257 42.059 0.145 0.000 0.901 197 L HN 0.409 nan 8.230 nan 0.000 0.433 198 H N 0.799 119.962 119.070 0.155 0.000 2.319 198 H HA -0.181 4.376 4.556 0.000 0.000 0.297 198 H C 2.255 177.682 175.328 0.166 0.000 1.097 198 H CA 1.637 57.764 56.048 0.131 0.000 1.285 198 H CB 0.010 29.813 29.762 0.069 0.000 1.368 198 H HN 0.333 nan 8.280 nan 0.000 0.495 199 K N -0.162 120.383 120.400 0.241 0.000 2.097 199 K HA -0.084 4.236 4.320 0.000 0.000 0.206 199 K C 2.303 178.994 176.600 0.151 0.000 1.049 199 K CA 1.524 57.908 56.287 0.162 0.000 0.933 199 K CB -0.016 32.544 32.500 0.100 0.000 0.717 199 K HN 0.161 nan 8.250 nan 0.000 0.442 200 T N 0.845 115.494 114.554 0.157 0.000 2.708 200 T HA -0.104 4.246 4.350 0.000 0.000 0.266 200 T C 1.574 176.311 174.700 0.062 0.000 1.037 200 T CA 1.282 63.437 62.100 0.092 0.000 1.146 200 T CB -0.316 68.601 68.868 0.080 0.000 0.865 200 T HN 0.098 nan 8.240 nan 0.000 0.435 201 F N 1.520 121.496 119.950 0.044 0.000 2.134 201 F HA -0.029 4.498 4.527 0.000 0.000 0.299 201 F C 2.655 178.495 175.800 0.066 0.000 1.097 201 F CA 0.910 58.937 58.000 0.045 0.000 1.264 201 F CB -0.535 38.480 39.000 0.025 0.000 1.001 201 F HN 0.121 nan 8.300 nan 0.000 0.479 202 A N 0.158 123.129 122.820 0.252 0.000 1.902 202 A HA -0.161 4.159 4.320 0.000 0.000 0.217 202 A C 2.200 179.868 177.584 0.139 0.000 1.181 202 A CA 1.500 53.642 52.037 0.175 0.000 0.623 202 A CB -1.080 18.014 19.000 0.156 0.000 0.818 202 A HN 0.390 nan 8.150 nan 0.000 0.443 203 L N -0.849 120.459 121.223 0.142 0.000 2.046 203 L HA -0.195 4.146 4.340 0.000 0.000 0.208 203 L C 3.107 180.090 176.870 0.189 0.000 1.077 203 L CA 1.073 56.028 54.840 0.191 0.000 0.747 203 L CB -0.521 41.619 42.059 0.135 0.000 0.896 203 L HN 0.439 nan 8.230 nan 0.000 0.432 204 A N -0.848 122.013 122.820 0.068 0.000 1.933 204 A HA -0.213 4.107 4.320 0.000 0.000 0.218 204 A C 2.254 179.866 177.584 0.047 0.000 1.175 204 A CA 1.337 53.383 52.037 0.015 0.000 0.628 204 A CB -0.317 18.605 19.000 -0.131 0.000 0.814 204 A HN 0.403 nan 8.150 nan 0.000 0.444 205 Q N -0.428 119.410 119.800 0.062 0.000 2.123 205 Q HA -0.118 4.222 4.340 0.000 0.000 0.199 205 Q C 2.054 178.061 176.000 0.012 0.000 0.966 205 Q CA 1.607 57.440 55.803 0.050 0.000 0.845 205 Q CB -0.357 28.427 28.738 0.078 0.000 0.907 205 Q HN 0.812 nan 8.270 nan 0.000 0.439 206 K N -0.085 120.317 120.400 0.003 0.000 2.057 206 K HA -0.155 4.165 4.320 0.000 0.000 0.207 206 K C 1.086 177.500 176.600 -0.310 0.000 1.049 206 K CA 1.264 57.456 56.287 -0.159 0.000 0.931 206 K CB 0.034 32.419 32.500 -0.192 0.000 0.714 206 K HN 0.150 nan 8.250 nan 0.000 0.440 207 Y N 0.200 120.497 120.300 -0.005 0.000 2.458 207 Y HA 0.104 4.654 4.550 0.000 0.000 0.256 207 Y C -0.232 175.656 175.900 -0.019 0.000 1.159 207 Y CA -0.050 58.042 58.100 -0.012 0.000 1.261 207 Y CB 0.543 38.994 38.460 -0.016 0.000 1.119 207 Y HN 0.168 nan 8.280 nan 0.000 0.524 208 D N 1.414 121.859 120.400 0.074 0.000 2.812 208 D HA -0.190 4.450 4.640 0.000 0.000 0.237 208 D C -0.674 175.646 176.300 0.033 0.000 1.162 208 D CA 0.406 54.427 54.000 0.035 0.000 0.740 208 D CB -0.335 40.475 40.800 0.016 0.000 1.000 208 D HN 0.116 nan 8.370 nan 0.000 0.416 209 R N 0.292 120.807 120.500 0.024 0.000 2.919 209 R HA 0.640 4.980 4.340 0.000 0.000 0.260 209 R C 0.490 176.753 176.300 -0.061 0.000 1.067 209 R CA -0.959 55.133 56.100 -0.015 0.000 1.003 209 R CB 0.621 30.913 30.300 -0.012 0.000 1.192 209 R HN 0.146 nan 8.270 nan 0.000 0.488 210 L N 1.080 122.252 121.223 -0.085 0.000 2.468 210 L HA 0.484 4.824 4.340 0.000 0.000 0.254 210 L C 0.394 177.171 176.870 -0.154 0.000 1.171 210 L CA -0.423 54.347 54.840 -0.117 0.000 0.809 210 L CB 0.305 42.295 42.059 -0.114 0.000 1.155 210 L HN 0.322 nan 8.230 nan 0.000 0.473 211 I N 0.457 120.911 120.570 -0.194 0.000 2.509 211 I HA 0.313 4.483 4.170 0.000 0.000 0.293 211 I C -1.029 174.993 176.117 -0.158 0.000 1.020 211 I CA -0.306 60.856 61.300 -0.229 0.000 1.088 211 I CB 2.162 39.895 38.000 -0.445 0.000 1.267 211 I HN 0.491 nan 8.210 nan 0.000 0.430 212 D N 5.717 126.062 120.400 -0.091 0.000 2.478 212 D HA 0.278 4.918 4.640 0.000 0.000 0.240 212 D C -1.362 174.977 176.300 0.065 0.000 1.364 212 D CA -0.179 53.802 54.000 -0.032 0.000 0.987 212 D CB 2.094 42.874 40.800 -0.032 0.000 1.328 212 D HN 0.067 nan 8.370 nan 0.000 0.584 213 V N 4.150 124.099 119.914 0.060 0.000 2.407 213 V HA 0.195 4.315 4.120 0.000 0.000 0.278 213 V C 0.125 176.331 176.094 0.186 0.000 1.037 213 V CA -0.563 61.830 62.300 0.155 0.000 0.900 213 V CB 1.072 32.989 31.823 0.157 0.000 0.983 213 V HN 0.484 nan 8.190 nan 0.000 0.459 214 H N 2.755 121.912 119.070 0.146 0.000 3.160 214 H HA 0.208 4.764 4.556 0.000 0.000 0.257 214 H C 0.020 175.577 175.328 0.382 0.000 1.140 214 H CA 0.222 56.413 56.048 0.238 0.000 1.492 214 H CB 0.234 30.152 29.762 0.260 0.000 1.529 214 H HN 0.656 nan 8.280 nan 0.000 0.490 215 C N 4.839 124.354 119.300 0.359 0.000 2.301 215 C HA 0.171 4.631 4.460 0.000 0.000 0.323 215 C C -0.434 174.697 174.990 0.235 0.000 1.265 215 C CA -0.758 58.475 59.018 0.359 0.000 1.503 215 C CB -0.816 27.090 27.740 0.276 0.000 2.195 215 C HN 0.968 nan 8.230 nan 0.000 0.477 216 D N 3.194 123.725 120.400 0.218 0.000 2.723 216 D HA -0.193 4.447 4.640 0.000 0.000 0.236 216 D C 0.241 176.360 176.300 -0.301 0.000 1.138 216 D CA 1.041 55.046 54.000 0.009 0.000 0.676 216 D CB -0.729 40.209 40.800 0.230 0.000 1.069 216 D HN 0.883 nan 8.370 nan 0.000 0.430 217 E N 0.587 120.293 120.200 -0.823 0.000 1.972 217 E HA 0.370 4.720 4.350 0.000 0.000 0.292 217 E C -0.022 176.352 176.600 -0.378 0.000 1.193 217 E CA -0.033 56.054 56.400 -0.522 0.000 1.228 217 E CB 0.035 29.408 29.700 -0.544 0.000 1.167 217 E HN 0.457 nan 8.360 nan 0.000 0.479 218 I N 1.403 121.872 120.570 -0.170 0.000 2.771 218 I HA 0.063 4.233 4.170 0.000 0.000 0.291 218 I C -1.360 174.797 176.117 0.067 0.000 1.527 218 I CA -0.732 60.589 61.300 0.035 0.000 1.024 218 I CB 1.929 40.044 38.000 0.192 0.000 1.388 218 I HN 0.020 nan 8.210 nan 0.000 0.447 219 D N 5.378 125.848 120.400 0.117 0.000 2.934 219 D HA 0.145 4.785 4.640 0.000 0.000 0.237 219 D C -0.869 175.495 176.300 0.107 0.000 1.158 219 D CA 0.523 54.590 54.000 0.112 0.000 0.971 219 D CB -0.052 40.839 40.800 0.151 0.000 1.123 219 D HN 0.324 nan 8.370 nan 0.000 0.467 220 D N 1.144 121.612 120.400 0.114 0.000 2.471 220 D HA -0.016 4.624 4.640 0.000 0.000 0.245 220 D C 1.307 177.695 176.300 0.147 0.000 1.116 220 D CA -0.529 53.536 54.000 0.107 0.000 0.853 220 D CB 1.200 42.068 40.800 0.113 0.000 1.123 220 D HN -0.043 nan 8.370 nan 0.000 0.540 221 E N 3.055 123.336 120.200 0.134 0.000 2.401 221 E HA -0.213 4.137 4.350 0.000 0.000 0.199 221 E C 0.369 177.015 176.600 0.076 0.000 1.023 221 E CA 1.045 57.561 56.400 0.194 0.000 0.859 221 E CB -0.026 29.751 29.700 0.128 0.000 0.780 221 E HN 0.662 nan 8.360 nan 0.000 0.523 222 Q N 0.387 120.194 119.800 0.012 0.000 2.319 222 Q HA 0.143 4.483 4.340 0.000 0.000 0.202 222 Q C 0.220 176.151 176.000 -0.115 0.000 0.896 222 Q CA -0.037 55.705 55.803 -0.103 0.000 0.942 222 Q CB 0.592 29.281 28.738 -0.081 0.000 1.083 222 Q HN 0.001 nan 8.270 nan 0.000 0.510 223 S N 0.972 116.690 115.700 0.030 0.000 2.411 223 S HA 0.250 4.721 4.470 0.000 0.000 0.304 223 S C 0.122 174.758 174.600 0.060 0.000 1.098 223 S CA -0.334 57.880 58.200 0.024 0.000 1.068 223 S CB 0.055 63.387 63.200 0.220 0.000 1.032 223 S HN 0.233 nan 8.310 nan 0.000 0.511 224 R N 3.615 123.962 120.500 -0.255 0.000 2.727 224 R HA 0.213 4.553 4.340 0.000 0.000 0.410 224 R C 0.070 176.321 176.300 -0.083 0.000 1.101 224 R CA -0.076 55.969 56.100 -0.090 0.000 1.045 224 R CB 0.071 30.199 30.300 -0.285 0.000 1.380 224 R HN 0.590 nan 8.270 nan 0.000 0.587 225 F N -0.544 119.544 119.950 0.229 0.000 2.293 225 F HA -0.203 4.324 4.527 0.000 0.000 0.300 225 F C 2.365 178.293 175.800 0.214 0.000 1.086 225 F CA 0.816 58.943 58.000 0.211 0.000 1.375 225 F CB -0.040 39.103 39.000 0.239 0.000 1.045 225 F HN 0.012 nan 8.300 nan 0.000 0.516 226 V N 1.521 121.670 119.914 0.393 0.000 2.380 226 V HA -0.321 3.799 4.120 0.000 0.000 0.251 226 V C 2.285 178.539 176.094 0.268 0.000 1.063 226 V CA 2.620 65.125 62.300 0.342 0.000 1.055 226 V CB -0.504 31.566 31.823 0.412 0.000 0.657 226 V HN 0.587 nan 8.190 nan 0.000 0.455 227 E N -1.297 119.049 120.200 0.243 0.000 2.150 227 E HA -0.199 4.151 4.350 0.000 0.000 0.193 227 E C 2.004 178.671 176.600 0.112 0.000 0.985 227 E CA 1.772 58.274 56.400 0.170 0.000 0.814 227 E CB -0.658 29.148 29.700 0.176 0.000 0.752 227 E HN 0.569 nan 8.360 nan 0.000 0.466 228 T N 0.919 115.549 114.554 0.127 0.000 2.812 228 T HA -0.057 4.293 4.350 0.000 0.000 0.264 228 T C 2.043 176.730 174.700 -0.022 0.000 1.042 228 T CA 1.151 63.279 62.100 0.047 0.000 1.140 228 T CB -0.130 68.802 68.868 0.106 0.000 0.870 228 T HN 0.038 nan 8.240 nan 0.000 0.445 229 V N 1.952 121.934 119.914 0.114 0.000 2.287 229 V HA -0.220 3.900 4.120 0.000 0.000 0.248 229 V C 2.893 179.053 176.094 0.110 0.000 1.053 229 V CA 1.937 64.344 62.300 0.179 0.000 1.027 229 V CB -1.212 30.756 31.823 0.243 0.000 0.646 229 V HN 0.530 nan 8.190 nan 0.000 0.447 230 A N -0.243 122.635 122.820 0.097 0.000 1.898 230 A HA -0.044 4.276 4.320 0.000 0.000 0.216 230 A C 2.411 180.026 177.584 0.052 0.000 1.181 230 A CA 1.976 54.065 52.037 0.087 0.000 0.620 230 A CB -0.769 18.295 19.000 0.106 0.000 0.819 230 A HN 0.574 nan 8.150 nan 0.000 0.442 231 A N -0.272 122.550 122.820 0.002 0.000 1.902 231 A HA -0.014 4.306 4.320 0.000 0.000 0.217 231 A C 2.163 179.716 177.584 -0.051 0.000 1.181 231 A CA 1.440 53.473 52.037 -0.007 0.000 0.623 231 A CB -0.575 18.407 19.000 -0.030 0.000 0.818 231 A HN 0.462 nan 8.150 nan 0.000 0.443 232 L N -0.872 120.177 121.223 -0.291 0.000 2.093 232 L HA -0.176 4.164 4.340 0.000 0.000 0.208 232 L C 3.102 179.780 176.870 -0.320 0.000 1.085 232 L CA 0.952 55.450 54.840 -0.570 0.000 0.755 232 L CB -0.535 40.645 42.059 -1.465 0.000 0.904 232 L HN 0.451 nan 8.230 nan 0.000 0.435 233 A N -0.484 122.279 122.820 -0.095 0.000 1.877 233 A HA -0.305 4.015 4.320 0.000 0.000 0.216 233 A C 2.101 179.773 177.584 0.147 0.000 1.186 233 A CA 2.005 54.188 52.037 0.242 0.000 0.620 233 A CB -0.845 18.317 19.000 0.269 0.000 0.822 233 A HN 0.510 nan 8.150 nan 0.000 0.443 234 H N -1.650 117.448 119.070 0.047 0.000 2.353 234 H HA -0.199 4.357 4.556 0.000 0.000 0.300 234 H C 2.004 177.363 175.328 0.052 0.000 1.090 234 H CA 2.261 58.335 56.048 0.043 0.000 1.327 234 H CB -0.288 29.497 29.762 0.037 0.000 1.383 234 H HN 0.710 nan 8.280 nan 0.000 0.508 235 H N 0.192 119.298 119.070 0.060 0.000 2.352 235 H HA -0.064 4.492 4.556 0.000 0.000 0.299 235 H C 1.581 176.893 175.328 -0.025 0.000 1.097 235 H CA 1.914 57.970 56.048 0.013 0.000 1.311 235 H CB 0.177 29.943 29.762 0.007 0.000 1.377 235 H HN 0.388 nan 8.280 nan 0.000 0.504 236 E N -0.214 119.980 120.200 -0.009 0.000 2.489 236 E HA 0.082 4.432 4.350 0.000 0.000 0.193 236 E C 1.050 177.617 176.600 -0.054 0.000 1.057 236 E CA 0.629 57.015 56.400 -0.024 0.000 0.866 236 E CB 0.020 29.807 29.700 0.145 0.000 0.916 236 E HN 0.682 nan 8.360 nan 0.000 0.500 237 G N 2.874 111.615 108.800 -0.099 0.000 2.305 237 G HA2 -0.298 3.662 3.960 0.000 0.000 0.287 237 G HA3 -0.298 3.662 3.960 0.000 0.000 0.287 237 G C 0.623 175.500 174.900 -0.039 0.000 1.036 237 G CA 0.962 45.994 45.100 -0.112 0.000 0.887 237 G HN 0.412 nan 8.290 nan 0.000 0.505 238 M N -1.753 117.858 119.600 0.017 0.000 2.603 238 M HA 0.498 4.978 4.480 0.000 0.000 0.380 238 M C 1.622 177.945 176.300 0.039 0.000 1.158 238 M CA 0.388 55.708 55.300 0.034 0.000 0.921 238 M CB 0.402 33.043 32.600 0.069 0.000 1.417 238 M HN 0.202 nan 8.290 nan 0.000 0.523 239 G N 1.718 110.539 108.800 0.034 0.000 2.556 239 G HA2 -0.284 3.676 3.960 0.000 0.000 0.220 239 G HA3 -0.284 3.676 3.960 0.000 0.000 0.220 239 G C 1.458 176.352 174.900 -0.010 0.000 1.156 239 G CA 1.563 46.682 45.100 0.031 0.000 0.766 239 G HN 0.686 nan 8.290 nan 0.000 0.583 240 A N 0.267 123.073 122.820 -0.022 0.000 2.024 240 A HA -0.023 4.297 4.320 0.000 0.000 0.220 240 A C 2.391 179.940 177.584 -0.058 0.000 1.164 240 A CA 1.625 53.637 52.037 -0.042 0.000 0.643 240 A CB -0.288 18.689 19.000 -0.038 0.000 0.806 240 A HN 0.406 nan 8.150 nan 0.000 0.451 241 R N -1.256 119.212 120.500 -0.053 0.000 2.310 241 R HA 0.216 4.556 4.340 0.000 0.000 0.202 241 R C -0.674 175.564 176.300 -0.103 0.000 0.933 241 R CA 0.007 56.063 56.100 -0.073 0.000 1.054 241 R CB 0.334 30.596 30.300 -0.062 0.000 0.985 241 R HN 0.312 nan 8.270 nan 0.000 0.489 242 V N 0.413 120.271 119.914 -0.092 0.000 2.555 242 V HA 0.354 4.475 4.120 0.000 0.000 0.302 242 V C -0.114 175.892 176.094 -0.147 0.000 1.038 242 V CA -0.604 61.627 62.300 -0.115 0.000 0.887 242 V CB 2.128 33.936 31.823 -0.026 0.000 0.991 242 V HN -0.019 nan 8.190 nan 0.000 0.434 243 T N 3.187 117.643 114.554 -0.164 0.000 2.886 243 T HA 0.697 5.047 4.350 0.000 0.000 0.292 243 T C -0.388 174.188 174.700 -0.206 0.000 1.012 243 T CA -0.376 61.597 62.100 -0.212 0.000 0.982 243 T CB 1.770 70.548 68.868 -0.151 0.000 1.018 243 T HN 0.910 nan 8.240 nan 0.000 0.451 244 A N 2.459 125.072 122.820 -0.346 0.000 2.256 244 A HA 0.694 5.014 4.320 0.000 0.000 0.317 244 A C 0.295 177.815 177.584 -0.106 0.000 1.318 244 A CA -0.555 51.364 52.037 -0.197 0.000 0.894 244 A CB 0.379 19.227 19.000 -0.254 0.000 1.165 244 A HN 0.677 nan 8.150 nan 0.000 0.525 245 S N 1.942 117.599 115.700 -0.072 0.000 2.584 245 S HA 0.513 4.983 4.470 0.000 0.000 0.273 245 S C 0.817 175.357 174.600 -0.099 0.000 1.311 245 S CA -0.235 57.863 58.200 -0.171 0.000 1.034 245 S CB 0.251 63.269 63.200 -0.302 0.000 0.939 245 S HN 0.864 nan 8.310 nan 0.000 0.513 246 H N 0.617 119.606 119.070 -0.134 0.000 4.741 246 H HA -0.272 4.284 4.556 0.000 0.000 0.062 246 H C 1.199 176.509 175.328 -0.031 0.000 0.612 246 H CA 2.285 58.249 56.048 -0.140 0.000 0.934 246 H CB -2.152 27.491 29.762 -0.199 0.000 0.498 246 H HN 1.064 nan 8.280 nan 0.000 0.813 247 T N -0.601 114.049 114.554 0.161 0.000 3.760 247 T HA -0.248 4.102 4.350 0.000 0.000 0.366 247 T C 1.137 175.854 174.700 0.029 0.000 0.761 247 T CA 2.762 64.941 62.100 0.132 0.000 1.887 247 T CB -2.547 66.464 68.868 0.238 0.000 1.811 247 T HN 0.980 nan 8.240 nan 0.000 0.749 248 T N -2.281 112.271 114.554 -0.004 0.000 2.915 248 T HA 0.183 4.534 4.350 0.000 0.000 0.269 248 T C 2.290 176.953 174.700 -0.061 0.000 1.071 248 T CA 1.118 63.193 62.100 -0.042 0.000 1.132 248 T CB -0.551 68.266 68.868 -0.085 0.000 0.878 248 T HN 1.094 nan 8.240 nan 0.000 0.479 249 A N 1.512 124.286 122.820 -0.076 0.000 2.024 249 A HA 0.058 4.378 4.320 0.000 0.000 0.220 249 A C 2.382 179.681 177.584 -0.474 0.000 1.164 249 A CA 1.604 53.582 52.037 -0.098 0.000 0.643 249 A CB -0.875 18.172 19.000 0.078 0.000 0.806 249 A HN 0.579 nan 8.150 nan 0.000 0.451 250 M N -1.362 117.857 119.600 -0.634 0.000 2.279 250 M HA -0.182 4.298 4.480 0.000 0.000 0.264 250 M C 2.053 178.088 176.300 -0.442 0.000 1.062 250 M CA 1.666 56.370 55.300 -0.993 0.000 1.099 250 M CB -0.394 31.965 32.600 -0.402 0.000 1.394 250 M HN 0.684 nan 8.290 nan 0.000 0.426 251 H N -0.840 118.073 119.070 -0.262 0.000 2.489 251 H HA -0.059 4.497 4.556 0.000 0.000 0.295 251 H C 1.071 176.355 175.328 -0.074 0.000 1.082 251 H CA 1.673 57.649 56.048 -0.121 0.000 1.295 251 H CB 0.411 30.128 29.762 -0.075 0.000 1.380 251 H HN 0.364 nan 8.280 nan 0.000 0.548 252 S N 0.214 115.903 115.700 -0.019 0.000 2.539 252 S HA 0.089 4.559 4.470 0.000 0.000 0.221 252 S C -0.413 174.291 174.600 0.172 0.000 0.987 252 S CA -0.517 57.724 58.200 0.068 0.000 0.929 252 S CB 0.108 63.379 63.200 0.119 0.000 0.832 252 S HN 0.192 nan 8.310 nan 0.000 0.492 253 Y N 4.094 124.426 120.300 0.054 0.000 2.480 253 Y HA 0.197 4.747 4.550 0.000 0.000 0.338 253 Y C 0.949 176.875 175.900 0.043 0.000 1.220 253 Y CA -2.013 56.134 58.100 0.078 0.000 1.430 253 Y CB -0.218 38.355 38.460 0.187 0.000 1.311 253 Y HN 0.299 nan 8.280 nan 0.000 0.575 254 N N -0.540 118.285 118.700 0.210 0.000 2.453 254 N HA 0.151 4.891 4.740 0.000 0.000 0.253 254 N C 1.156 176.738 175.510 0.119 0.000 1.252 254 N CA 0.308 53.427 53.050 0.115 0.000 0.917 254 N CB 0.507 39.034 38.487 0.066 0.000 1.117 254 N HN 0.709 nan 8.380 nan 0.000 0.442 255 G N -0.155 108.670 108.800 0.042 0.000 2.422 255 G HA2 -0.171 3.789 3.960 0.000 0.000 0.218 255 G HA3 -0.171 3.789 3.960 0.000 0.000 0.218 255 G C 1.325 176.216 174.900 -0.016 0.000 1.140 255 G CA 0.695 45.789 45.100 -0.010 0.000 0.775 255 G HN 0.787 nan 8.290 nan 0.000 0.545 256 A N 0.178 123.008 122.820 0.017 0.000 1.873 256 A HA 0.012 4.332 4.320 0.000 0.000 0.215 256 A C 2.192 179.793 177.584 0.029 0.000 1.186 256 A CA 1.612 53.656 52.037 0.012 0.000 0.616 256 A CB -0.728 18.286 19.000 0.023 0.000 0.823 256 A HN 0.438 nan 8.150 nan 0.000 0.442 257 Y N 1.549 121.826 120.300 -0.038 0.000 2.181 257 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 257 Y C 2.569 178.468 175.900 -0.001 0.000 1.146 257 Y CA 2.318 60.386 58.100 -0.053 0.000 1.164 257 Y CB -0.860 37.521 38.460 -0.133 0.000 0.982 257 Y HN 0.308 nan 8.280 nan 0.000 0.515 258 T N -0.858 113.660 114.554 -0.060 0.000 2.720 258 T HA -0.256 4.094 4.350 0.000 0.000 0.268 258 T C 2.163 176.757 174.700 -0.176 0.000 1.037 258 T CA 1.687 63.741 62.100 -0.076 0.000 1.144 258 T CB -0.712 68.155 68.868 -0.001 0.000 0.864 258 T HN 0.421 nan 8.240 nan 0.000 0.444 259 S N 0.726 116.316 115.700 -0.184 0.000 2.356 259 S HA -0.146 4.324 4.470 0.000 0.000 0.223 259 S C 2.276 176.828 174.600 -0.080 0.000 1.032 259 S CA 0.944 59.050 58.200 -0.156 0.000 1.005 259 S CB -0.274 62.853 63.200 -0.121 0.000 0.867 259 S HN 0.240 nan 8.310 nan 0.000 0.449 260 R N 0.725 121.152 120.500 -0.122 0.000 2.083 260 R HA -0.071 4.269 4.340 0.000 0.000 0.237 260 R C 2.372 178.591 176.300 -0.134 0.000 1.137 260 R CA 1.719 57.750 56.100 -0.114 0.000 0.951 260 R CB -1.321 28.907 30.300 -0.119 0.000 0.851 260 R HN 0.516 nan 8.270 nan 0.000 0.434 261 L N 0.375 121.430 121.223 -0.281 0.000 2.042 261 L HA -0.112 4.228 4.340 0.000 0.000 0.210 261 L C 2.196 179.087 176.870 0.034 0.000 1.076 261 L CA 1.687 56.401 54.840 -0.209 0.000 0.749 261 L CB -0.678 41.154 42.059 -0.379 0.000 0.893 261 L HN 0.137 nan 8.230 nan 0.000 0.432 262 F N -0.337 119.525 119.950 -0.145 0.000 2.202 262 F HA -0.240 4.287 4.527 0.000 0.000 0.301 262 F C 2.736 178.500 175.800 -0.061 0.000 1.082 262 F CA 1.292 59.237 58.000 -0.091 0.000 1.313 262 F CB -0.155 38.791 39.000 -0.090 0.000 1.024 262 F HN 0.112 nan 8.300 nan 0.000 0.495 263 R N 0.512 121.066 120.500 0.089 0.000 2.083 263 R HA -0.221 4.119 4.340 0.000 0.000 0.237 263 R C 2.244 178.532 176.300 -0.021 0.000 1.137 263 R CA 1.758 57.872 56.100 0.023 0.000 0.951 263 R CB -0.612 29.689 30.300 0.002 0.000 0.851 263 R HN 0.325 nan 8.270 nan 0.000 0.434 264 L N 1.236 122.436 121.223 -0.037 0.000 2.046 264 L HA -0.130 4.210 4.340 0.000 0.000 0.208 264 L C 2.017 178.873 176.870 -0.024 0.000 1.077 264 L CA 1.641 56.446 54.840 -0.060 0.000 0.747 264 L CB -0.442 41.588 42.059 -0.049 0.000 0.896 264 L HN 0.252 nan 8.230 nan 0.000 0.432 265 L N -0.079 121.127 121.223 -0.028 0.000 2.042 265 L HA -0.232 4.109 4.340 0.000 0.000 0.210 265 L C 2.710 179.573 176.870 -0.012 0.000 1.076 265 L CA 1.979 56.815 54.840 -0.007 0.000 0.749 265 L CB -0.952 40.992 42.059 -0.192 0.000 0.893 265 L HN 0.407 nan 8.230 nan 0.000 0.432 266 K N 0.073 120.436 120.400 -0.060 0.000 2.062 266 K HA -0.130 4.190 4.320 0.000 0.000 0.205 266 K C 2.016 178.627 176.600 0.018 0.000 1.051 266 K CA 1.260 57.532 56.287 -0.025 0.000 0.941 266 K CB -0.374 32.111 32.500 -0.025 0.000 0.719 266 K HN 0.262 nan 8.250 nan 0.000 0.440 267 M N 2.347 121.959 119.600 0.019 0.000 2.149 267 M HA -0.152 4.328 4.480 0.000 0.000 0.261 267 M C 2.545 178.953 176.300 0.179 0.000 1.064 267 M CA 2.140 57.479 55.300 0.066 0.000 1.102 267 M CB -0.495 32.087 32.600 -0.030 0.000 1.369 267 M HN 0.375 nan 8.290 nan 0.000 0.408 268 S N -0.411 115.376 115.700 0.145 0.000 2.406 268 S HA 0.032 4.502 4.470 0.000 0.000 0.228 268 S C 1.753 176.424 174.600 0.118 0.000 1.020 268 S CA 0.890 59.208 58.200 0.197 0.000 0.965 268 S CB -0.698 62.582 63.200 0.133 0.000 0.798 268 S HN 0.681 nan 8.310 nan 0.000 0.488 269 G N 1.729 110.574 108.800 0.075 0.000 2.155 269 G HA2 -0.289 3.671 3.960 0.000 0.000 0.257 269 G HA3 -0.289 3.671 3.960 0.000 0.000 0.257 269 G C 0.152 175.056 174.900 0.008 0.000 0.983 269 G CA 0.383 45.503 45.100 0.035 0.000 0.676 269 G HN 1.153 nan 8.290 nan 0.000 0.528 270 I N -2.123 118.449 120.570 0.002 0.000 2.945 270 I HA 0.529 4.699 4.170 0.000 0.000 0.292 270 I C 0.103 176.114 176.117 -0.177 0.000 1.093 270 I CA -0.959 60.278 61.300 -0.105 0.000 1.336 270 I CB 0.594 38.494 38.000 -0.166 0.000 1.435 270 I HN -0.009 nan 8.210 nan 0.000 0.593 271 N N 2.825 121.358 118.700 -0.279 0.000 2.466 271 N HA 0.504 5.244 4.740 0.000 0.000 0.294 271 N C -1.418 173.802 175.510 -0.483 0.000 1.129 271 N CA -0.203 52.718 53.050 -0.216 0.000 0.931 271 N CB 1.698 40.100 38.487 -0.142 0.000 1.193 271 N HN 0.467 nan 8.380 nan 0.000 0.500 272 F N -0.004 119.915 119.950 -0.053 0.000 2.540 272 F HA 0.403 4.930 4.527 0.000 0.000 0.317 272 F C -0.028 175.753 175.800 -0.032 0.000 1.104 272 F CA -0.891 57.086 58.000 -0.038 0.000 0.913 272 F CB 1.747 40.723 39.000 -0.039 0.000 1.170 272 F HN -0.035 nan 8.300 nan 0.000 0.450 273 V N 2.929 122.901 119.914 0.096 0.000 2.409 273 V HA 0.780 4.900 4.120 0.000 0.000 0.291 273 V C -0.204 175.887 176.094 -0.005 0.000 1.020 273 V CA -0.777 61.542 62.300 0.032 0.000 0.848 273 V CB 1.351 33.144 31.823 -0.051 0.000 0.990 273 V HN 0.881 nan 8.190 nan 0.000 0.430 274 A N 4.220 127.099 122.820 0.099 0.000 2.312 274 A HA 0.755 5.075 4.320 0.000 0.000 0.328 274 A C -0.061 177.457 177.584 -0.111 0.000 1.158 274 A CA -0.670 51.390 52.037 0.038 0.000 0.821 274 A CB 0.668 19.796 19.000 0.213 0.000 1.170 274 A HN 0.754 nan 8.150 nan 0.000 0.490 275 N N 2.585 121.131 118.700 -0.256 0.000 2.841 275 N HA 0.226 4.966 4.740 0.000 0.000 0.257 275 N C -2.449 172.850 175.510 -0.351 0.000 1.396 275 N CA -1.086 51.765 53.050 -0.333 0.000 0.823 275 N CB 1.506 39.751 38.487 -0.404 0.000 1.162 275 N HN 0.266 nan 8.380 nan 0.000 0.503 276 P HA -0.109 nan 4.420 nan 0.000 0.216 276 P C 1.632 178.720 177.300 -0.354 0.000 1.153 276 P CA 0.950 63.769 63.100 -0.469 0.000 0.858 276 P CB 0.613 31.896 31.700 -0.696 0.000 0.789 277 L N -1.458 119.503 121.223 -0.438 0.000 2.056 277 L HA -0.115 4.225 4.340 0.000 0.000 0.207 277 L C 2.420 179.059 176.870 -0.384 0.000 1.078 277 L CA 1.253 55.822 54.840 -0.452 0.000 0.749 277 L CB -0.955 40.625 42.059 -0.799 0.000 0.901 277 L HN -0.136 nan 8.230 nan 0.000 0.433 278 V N -0.085 119.583 119.914 -0.410 0.000 2.407 278 V HA -0.193 3.927 4.120 0.000 0.000 0.245 278 V C 1.943 178.000 176.094 -0.062 0.000 1.041 278 V CA 1.814 64.023 62.300 -0.152 0.000 1.040 278 V CB -0.712 31.028 31.823 -0.138 0.000 0.671 278 V HN 0.478 nan 8.190 nan 0.000 0.455 279 N N 0.110 118.731 118.700 -0.132 0.000 2.120 279 N HA -0.177 4.563 4.740 0.000 0.000 0.188 279 N C 1.781 177.227 175.510 -0.107 0.000 1.024 279 N CA 1.264 54.237 53.050 -0.129 0.000 0.852 279 N CB -0.182 38.221 38.487 -0.140 0.000 1.003 279 N HN 0.360 nan 8.380 nan 0.000 0.424 280 I N 0.702 121.220 120.570 -0.087 0.000 2.493 280 I HA -0.224 3.946 4.170 0.000 0.000 0.254 280 I C 2.078 178.213 176.117 0.030 0.000 1.160 280 I CA 1.418 62.686 61.300 -0.052 0.000 1.445 280 I CB -0.306 37.664 38.000 -0.051 0.000 1.086 280 I HN 0.191 nan 8.210 nan 0.000 0.433 281 H N 0.023 119.083 119.070 -0.016 0.000 2.355 281 H HA 0.061 4.617 4.556 0.000 0.000 0.303 281 H C 1.857 177.190 175.328 0.008 0.000 1.061 281 H CA 1.937 58.007 56.048 0.036 0.000 1.368 281 H CB -0.241 29.616 29.762 0.159 0.000 1.412 281 H HN 0.315 nan 8.280 nan 0.000 0.523 282 L N -0.031 121.042 121.223 -0.250 0.000 2.307 282 L HA 0.069 4.409 4.340 0.000 0.000 0.211 282 L C 0.641 177.406 176.870 -0.175 0.000 1.099 282 L CA 0.094 54.749 54.840 -0.310 0.000 0.816 282 L CB -0.156 41.752 42.059 -0.251 0.000 0.952 282 L HN 0.255 nan 8.230 nan 0.000 0.455 283 Q N 0.029 119.749 119.800 -0.133 0.000 2.260 283 Q HA 0.315 4.655 4.340 0.000 0.000 0.238 283 Q C 1.039 176.994 176.000 -0.076 0.000 0.948 283 Q CA 0.523 56.274 55.803 -0.086 0.000 0.895 283 Q CB 0.886 29.550 28.738 -0.122 0.000 1.218 283 Q HN 0.297 nan 8.270 nan 0.000 0.470 284 G N 1.260 110.046 108.800 -0.022 0.000 2.168 284 G HA2 -0.312 3.648 3.960 0.000 0.000 0.263 284 G HA3 -0.312 3.648 3.960 0.000 0.000 0.263 284 G C 0.857 175.707 174.900 -0.083 0.000 0.977 284 G CA 0.422 45.502 45.100 -0.033 0.000 0.659 284 G HN 0.449 nan 8.290 nan 0.000 0.533 285 R N -0.774 119.639 120.500 -0.144 0.000 2.280 285 R HA 0.149 4.489 4.340 0.000 0.000 0.207 285 R C 1.572 177.547 176.300 -0.542 0.000 1.043 285 R CA 0.978 56.859 56.100 -0.366 0.000 1.006 285 R CB -0.367 29.630 30.300 -0.504 0.000 0.885 285 R HN 0.562 nan 8.270 nan 0.000 0.467 286 F N 0.115 120.076 119.950 0.018 0.000 2.695 286 F HA 0.184 4.711 4.527 0.000 0.000 0.303 286 F C 0.479 176.282 175.800 0.005 0.000 1.091 286 F CA -0.578 57.440 58.000 0.029 0.000 1.300 286 F CB 0.280 39.318 39.000 0.063 0.000 1.071 286 F HN -0.245 nan 8.300 nan 0.000 0.578 287 D N 0.179 120.623 120.400 0.074 0.000 2.329 287 D HA 0.156 4.796 4.640 0.000 0.000 0.246 287 D C 1.259 177.518 176.300 -0.068 0.000 1.111 287 D CA 0.360 54.367 54.000 0.012 0.000 0.941 287 D CB 1.491 42.272 40.800 -0.031 0.000 1.169 287 D HN 0.090 nan 8.370 nan 0.000 0.441 288 T N -1.238 113.288 114.554 -0.046 0.000 3.440 288 T HA 0.138 4.488 4.350 0.000 0.000 0.209 288 T C -0.016 174.510 174.700 -0.290 0.000 0.906 288 T CA 0.336 62.388 62.100 -0.080 0.000 1.757 288 T CB -0.206 68.707 68.868 0.076 0.000 1.568 288 T HN 0.377 nan 8.240 nan 0.000 0.454 289 Y N 1.986 122.303 120.300 0.030 0.000 2.470 289 Y HA 0.588 5.138 4.550 0.000 0.000 0.341 289 Y C -2.210 173.708 175.900 0.030 0.000 1.021 289 Y CA -2.171 55.946 58.100 0.027 0.000 1.025 289 Y CB 1.190 39.663 38.460 0.021 0.000 1.266 289 Y HN 0.415 nan 8.280 nan 0.000 0.448 290 P HA 0.254 nan 4.420 nan 0.000 0.272 290 P C -1.368 175.949 177.300 0.028 0.000 1.240 290 P CA -0.640 62.554 63.100 0.157 0.000 0.791 290 P CB 1.305 33.075 31.700 0.116 0.000 0.978 291 K N 1.018 121.404 120.400 -0.023 0.000 2.376 291 K HA 0.250 4.570 4.320 0.000 0.000 0.257 291 K C 0.414 177.005 176.600 -0.015 0.000 0.939 291 K CA -0.861 55.372 56.287 -0.091 0.000 0.809 291 K CB 1.320 33.677 32.500 -0.239 0.000 1.121 291 K HN 0.492 nan 8.250 nan 0.000 0.425 292 R N 3.235 123.741 120.500 0.011 0.000 2.641 292 R HA 0.182 4.522 4.340 0.000 0.000 0.269 292 R C 0.265 176.527 176.300 -0.063 0.000 1.074 292 R CA -0.176 55.959 56.100 0.059 0.000 1.133 292 R CB 0.752 31.137 30.300 0.142 0.000 1.029 292 R HN 0.675 nan 8.270 nan 0.000 0.488 293 R N 0.740 121.161 120.500 -0.133 0.000 2.062 293 R HA 0.019 4.359 4.340 0.000 0.000 0.229 293 R C 1.028 177.043 176.300 -0.475 0.000 1.128 293 R CA 1.443 57.381 56.100 -0.269 0.000 0.960 293 R CB -0.288 29.907 30.300 -0.175 0.000 0.855 293 R HN 1.060 nan 8.270 nan 0.000 0.432 294 G N 0.165 108.320 108.800 -1.076 0.000 2.136 294 G HA2 -0.229 3.731 3.960 0.000 0.000 0.242 294 G HA3 -0.229 3.731 3.960 0.000 0.000 0.242 294 G C -0.167 174.491 174.900 -0.403 0.000 0.989 294 G CA -0.167 44.543 45.100 -0.650 0.000 0.682 294 G HN 0.082 nan 8.290 nan 0.000 0.522 295 I N 0.866 121.198 120.570 -0.397 0.000 2.499 295 I HA 0.535 4.706 4.170 0.000 0.000 0.296 295 I C 1.337 177.479 176.117 0.040 0.000 0.992 295 I CA -0.233 60.995 61.300 -0.120 0.000 1.297 295 I CB 1.340 39.287 38.000 -0.088 0.000 1.410 295 I HN 0.107 nan 8.210 nan 0.000 0.507 296 T N 3.949 118.529 114.554 0.043 0.000 2.680 296 T HA 0.095 4.446 4.350 0.000 0.000 0.314 296 T C 0.742 175.494 174.700 0.087 0.000 1.045 296 T CA -0.216 61.919 62.100 0.059 0.000 1.025 296 T CB 0.254 69.149 68.868 0.045 0.000 1.000 296 T HN 0.465 nan 8.240 nan 0.000 0.535 297 R N 2.423 122.958 120.500 0.057 0.000 4.576 297 R HA 0.154 4.494 4.340 0.000 0.000 0.185 297 R C 1.506 177.859 176.300 0.088 0.000 1.837 297 R CA -0.345 55.801 56.100 0.077 0.000 1.520 297 R CB -0.524 29.832 30.300 0.093 0.000 1.403 297 R HN 0.391 nan 8.270 nan 0.000 0.831 298 V N 1.124 121.094 119.914 0.094 0.000 2.287 298 V HA -0.343 3.777 4.120 0.000 0.000 0.248 298 V C 2.534 178.674 176.094 0.076 0.000 1.053 298 V CA 1.918 64.275 62.300 0.097 0.000 1.027 298 V CB -0.393 31.546 31.823 0.192 0.000 0.646 298 V HN 0.538 nan 8.190 nan 0.000 0.447 299 K N 0.080 120.526 120.400 0.077 0.000 2.063 299 K HA -0.244 4.076 4.320 0.000 0.000 0.208 299 K C 2.104 178.740 176.600 0.060 0.000 1.048 299 K CA 2.047 58.367 56.287 0.056 0.000 0.928 299 K CB -0.154 32.370 32.500 0.041 0.000 0.713 299 K HN 0.598 nan 8.250 nan 0.000 0.442 300 E N 0.248 120.492 120.200 0.074 0.000 2.072 300 E HA -0.172 4.178 4.350 0.000 0.000 0.191 300 E C 2.145 178.915 176.600 0.283 0.000 0.985 300 E CA 1.448 57.912 56.400 0.107 0.000 0.801 300 E CB -0.085 29.593 29.700 -0.037 0.000 0.750 300 E HN 0.352 nan 8.360 nan 0.000 0.452 301 M N 0.516 120.260 119.600 0.240 0.000 2.080 301 M HA -0.212 4.268 4.480 0.000 0.000 0.260 301 M C 2.315 178.633 176.300 0.030 0.000 1.068 301 M CA 1.487 56.813 55.300 0.043 0.000 1.109 301 M CB -0.297 32.216 32.600 -0.144 0.000 1.342 301 M HN 0.130 nan 8.290 nan 0.000 0.405 302 L N -0.392 120.858 121.223 0.045 0.000 2.046 302 L HA -0.222 4.118 4.340 0.000 0.000 0.208 302 L C 2.256 179.156 176.870 0.049 0.000 1.077 302 L CA 1.418 56.287 54.840 0.048 0.000 0.747 302 L CB -0.677 41.413 42.059 0.052 0.000 0.896 302 L HN 0.345 nan 8.230 nan 0.000 0.432 303 E N -0.534 119.703 120.200 0.060 0.000 2.153 303 E HA -0.154 4.197 4.350 0.000 0.000 0.194 303 E C 1.973 178.610 176.600 0.062 0.000 0.988 303 E CA 1.239 57.671 56.400 0.053 0.000 0.811 303 E CB 0.044 29.769 29.700 0.042 0.000 0.746 303 E HN 0.313 nan 8.360 nan 0.000 0.466 304 S N -0.900 114.857 115.700 0.095 0.000 2.575 304 S HA 0.152 4.622 4.470 0.000 0.000 0.215 304 S C 1.092 175.709 174.600 0.028 0.000 0.966 304 S CA 0.448 58.705 58.200 0.095 0.000 0.911 304 S CB 0.923 64.255 63.200 0.220 0.000 0.780 304 S HN 0.477 nan 8.310 nan 0.000 0.514 305 G N 1.873 110.677 108.800 0.006 0.000 2.176 305 G HA2 -0.259 3.701 3.960 0.000 0.000 0.252 305 G HA3 -0.259 3.701 3.960 0.000 0.000 0.252 305 G C -0.014 174.848 174.900 -0.062 0.000 1.024 305 G CA -0.090 44.994 45.100 -0.027 0.000 0.755 305 G HN 0.518 nan 8.290 nan 0.000 0.507 306 I N 0.798 121.318 120.570 -0.084 0.000 2.371 306 I HA 0.137 4.307 4.170 0.000 0.000 0.290 306 I C 0.923 176.984 176.117 -0.093 0.000 1.028 306 I CA -0.576 60.660 61.300 -0.105 0.000 1.345 306 I CB 1.054 38.899 38.000 -0.257 0.000 1.407 306 I HN 0.210 nan 8.210 nan 0.000 0.501 307 N N 6.406 125.066 118.700 -0.067 0.000 2.438 307 N HA 0.137 4.878 4.740 0.000 0.000 0.267 307 N C -1.238 174.283 175.510 0.019 0.000 1.222 307 N CA 0.076 53.038 53.050 -0.146 0.000 0.930 307 N CB 0.973 39.368 38.487 -0.154 0.000 1.083 307 N HN 0.355 nan 8.380 nan 0.000 0.476 308 V N 4.520 124.434 119.914 0.001 0.000 2.876 308 V HA 0.690 4.810 4.120 0.000 0.000 0.312 308 V C -0.436 175.708 176.094 0.084 0.000 1.085 308 V CA -0.451 61.907 62.300 0.096 0.000 0.945 308 V CB 1.413 33.271 31.823 0.058 0.000 1.017 308 V HN 0.957 nan 8.190 nan 0.000 0.428 309 C N 3.528 122.850 119.300 0.037 0.000 3.332 309 C HA 0.815 5.275 4.460 0.000 0.000 0.329 309 C C -1.546 173.486 174.990 0.069 0.000 1.434 309 C CA -0.891 58.095 59.018 -0.053 0.000 1.314 309 C CB 1.419 29.174 27.740 0.025 0.000 1.664 309 C HN 0.689 nan 8.230 nan 0.000 0.457 310 F N 1.176 121.116 119.950 -0.017 0.000 2.495 310 F HA 0.771 5.298 4.527 0.000 0.000 0.327 310 F C 0.793 176.553 175.800 -0.068 0.000 1.103 310 F CA -0.318 57.644 58.000 -0.062 0.000 0.949 310 F CB 1.846 40.801 39.000 -0.075 0.000 1.142 310 F HN 1.151 nan 8.300 nan 0.000 0.457 311 G N 0.234 109.084 108.800 0.083 0.000 2.511 311 G HA2 0.296 4.256 3.960 0.000 0.000 0.318 311 G HA3 0.296 4.256 3.960 0.000 0.000 0.318 311 G C -0.051 174.827 174.900 -0.038 0.000 1.210 311 G CA -0.336 44.781 45.100 0.028 0.000 0.969 311 G HN 0.795 nan 8.290 nan 0.000 0.484 312 H N -0.946 118.089 119.070 -0.059 0.000 2.448 312 H HA 0.032 4.588 4.556 0.000 0.000 0.292 312 H C 1.712 176.968 175.328 -0.119 0.000 1.035 312 H CA 1.500 57.486 56.048 -0.102 0.000 1.349 312 H CB 0.460 30.205 29.762 -0.029 0.000 1.425 312 H HN 0.700 nan 8.280 nan 0.000 0.539 313 D N -0.490 120.002 120.400 0.153 0.000 4.195 313 D HA -0.258 4.383 4.640 0.000 0.000 0.198 313 D C -0.367 176.109 176.300 0.292 0.000 1.063 313 D CA 2.026 56.134 54.000 0.180 0.000 2.321 313 D CB -1.383 39.367 40.800 -0.083 0.000 1.163 313 D HN 0.449 nan 8.370 nan 0.000 0.415 314 D N -0.541 120.013 120.400 0.257 0.000 2.780 314 D HA 0.593 5.234 4.640 0.000 0.000 0.242 314 D C -1.188 175.307 176.300 0.325 0.000 1.135 314 D CA -0.468 53.714 54.000 0.303 0.000 0.859 314 D CB 1.951 42.997 40.800 0.410 0.000 1.530 314 D HN 0.056 nan 8.370 nan 0.000 0.493 315 V N 3.895 123.911 119.914 0.170 0.000 2.376 315 V HA 0.214 4.334 4.120 0.000 0.000 0.287 315 V C 0.135 176.313 176.094 0.140 0.000 1.015 315 V CA -0.810 61.559 62.300 0.115 0.000 0.834 315 V CB 1.090 32.842 31.823 -0.119 0.000 1.001 315 V HN 1.003 nan 8.190 nan 0.000 0.428 316 C N 4.135 123.563 119.300 0.213 0.000 3.899 316 C HA -0.096 4.364 4.460 0.000 0.000 0.297 316 C C 1.313 176.338 174.990 0.058 0.000 1.371 316 C CA 0.661 59.753 59.018 0.124 0.000 2.088 316 C CB -2.329 25.486 27.740 0.125 0.000 1.346 316 C HN 1.197 nan 8.230 nan 0.000 0.658 317 G N 0.052 108.911 108.800 0.097 0.000 3.175 317 G HA2 0.772 4.732 3.960 0.000 0.000 0.255 317 G HA3 0.772 4.732 3.960 0.000 0.000 0.255 317 G C -1.390 173.482 174.900 -0.046 0.000 1.352 317 G CA -0.105 45.008 45.100 0.021 0.000 1.037 317 G HN 0.091 nan 8.290 nan 0.000 0.556 318 P HA 0.005 nan 4.420 nan 0.000 0.229 318 P C 0.624 177.674 177.300 -0.417 0.000 1.160 318 P CA 0.958 63.797 63.100 -0.435 0.000 0.777 318 P CB 0.289 31.532 31.700 -0.762 0.000 0.814 319 W N -2.257 119.105 121.300 0.104 0.000 2.915 319 W HA 0.229 4.889 4.660 0.000 0.000 0.276 319 W C 0.152 176.900 176.519 0.381 0.000 1.215 319 W CA 0.182 57.629 57.345 0.170 0.000 1.514 319 W CB 0.160 29.657 29.460 0.060 0.000 1.017 319 W HN -0.127 nan 8.180 nan 0.000 0.598 320 Y N 2.557 123.063 120.300 0.344 0.000 2.307 320 Y HA 0.313 4.863 4.550 0.000 0.000 0.323 320 Y C -2.029 173.971 175.900 0.168 0.000 1.100 320 Y CA -2.299 55.949 58.100 0.247 0.000 1.140 320 Y CB 1.615 40.231 38.460 0.260 0.000 1.159 320 Y HN -0.306 nan 8.280 nan 0.000 0.436 321 P HA 0.038 nan 4.420 nan 0.000 0.245 321 P C -0.112 177.082 177.300 -0.176 0.000 1.206 321 P CA 0.918 63.977 63.100 -0.068 0.000 0.781 321 P CB 1.111 32.867 31.700 0.092 0.000 0.994 322 L N -1.239 119.640 121.223 -0.573 0.000 2.585 322 L HA 0.779 5.119 4.340 0.000 0.000 0.260 322 L C 0.622 177.600 176.870 0.179 0.000 1.085 322 L CA -0.323 54.349 54.840 -0.280 0.000 0.913 322 L CB 0.320 42.130 42.059 -0.415 0.000 1.638 322 L HN 0.004 nan 8.230 nan 0.000 0.531 323 G N -0.524 108.465 108.800 0.316 0.000 2.640 323 G HA2 0.029 3.989 3.960 0.000 0.000 0.686 323 G HA3 0.029 3.989 3.960 0.000 0.000 0.686 323 G C -0.268 174.803 174.900 0.284 0.000 1.229 323 G CA -0.228 45.168 45.100 0.493 0.000 0.796 323 G HN 0.795 nan 8.290 nan 0.000 0.654 324 T N -1.380 113.303 114.554 0.214 0.000 3.288 324 T HA 0.673 5.023 4.350 0.000 0.000 0.293 324 T C 1.287 176.107 174.700 0.200 0.000 1.008 324 T CA 1.385 63.495 62.100 0.016 0.000 0.929 324 T CB 0.498 69.232 68.868 -0.223 0.000 1.152 324 T HN 2.671 nan 8.240 nan 0.000 0.517 325 A N 1.013 123.939 122.820 0.177 0.000 2.791 325 A HA -0.222 4.098 4.320 0.000 0.000 0.292 325 A C 0.196 177.884 177.584 0.173 0.000 1.487 325 A CA 0.892 52.974 52.037 0.075 0.000 0.760 325 A CB -2.759 16.329 19.000 0.147 0.000 1.031 325 A HN 0.854 nan 8.150 nan 0.000 0.503 326 N N -0.397 118.428 118.700 0.209 0.000 2.469 326 N HA 0.582 5.322 4.740 0.000 0.000 0.253 326 N C 1.335 176.832 175.510 -0.021 0.000 0.970 326 N CA -0.815 52.270 53.050 0.058 0.000 0.940 326 N CB 0.204 38.700 38.487 0.015 0.000 1.128 326 N HN 0.235 nan 8.380 nan 0.000 0.503 327 M N 2.713 122.207 119.600 -0.177 0.000 2.229 327 M HA -0.047 4.433 4.480 0.000 0.000 0.264 327 M C 1.479 177.590 176.300 -0.315 0.000 1.063 327 M CA 1.065 56.196 55.300 -0.281 0.000 1.114 327 M CB -0.883 31.434 32.600 -0.471 0.000 1.387 327 M HN 0.648 nan 8.290 nan 0.000 0.420 328 L N -0.351 120.640 121.223 -0.386 0.000 2.131 328 L HA -0.226 4.114 4.340 0.000 0.000 0.210 328 L C 2.652 179.467 176.870 -0.091 0.000 1.092 328 L CA 1.150 55.865 54.840 -0.208 0.000 0.759 328 L CB -0.507 41.464 42.059 -0.146 0.000 0.903 328 L HN 0.431 nan 8.230 nan 0.000 0.435 329 Q N -0.310 119.426 119.800 -0.107 0.000 2.083 329 Q HA -0.155 4.185 4.340 0.000 0.000 0.198 329 Q C 2.280 178.226 176.000 -0.090 0.000 0.969 329 Q CA 1.372 57.118 55.803 -0.095 0.000 0.838 329 Q CB 0.168 28.848 28.738 -0.096 0.000 0.900 329 Q HN 0.322 nan 8.270 nan 0.000 0.436 330 V N 1.269 121.098 119.914 -0.142 0.000 2.287 330 V HA -0.286 3.834 4.120 0.000 0.000 0.248 330 V C 2.333 178.352 176.094 -0.125 0.000 1.053 330 V CA 1.696 63.868 62.300 -0.214 0.000 1.027 330 V CB -0.717 30.987 31.823 -0.197 0.000 0.646 330 V HN 0.429 nan 8.190 nan 0.000 0.447 331 L N -0.154 121.096 121.223 0.045 0.000 2.012 331 L HA -0.234 4.106 4.340 0.000 0.000 0.210 331 L C 2.535 179.500 176.870 0.157 0.000 1.073 331 L CA 2.393 57.367 54.840 0.223 0.000 0.748 331 L CB -1.141 40.999 42.059 0.136 0.000 0.891 331 L HN 0.517 nan 8.230 nan 0.000 0.431 332 H N -0.855 118.216 119.070 0.002 0.000 2.319 332 H HA -0.263 4.293 4.556 0.000 0.000 0.297 332 H C 2.136 177.503 175.328 0.064 0.000 1.097 332 H CA 2.621 58.690 56.048 0.036 0.000 1.285 332 H CB -0.043 29.691 29.762 -0.047 0.000 1.368 332 H HN 0.419 nan 8.280 nan 0.000 0.495 333 M N 0.669 120.303 119.600 0.056 0.000 2.086 333 M HA -0.037 4.443 4.480 0.000 0.000 0.261 333 M C 2.600 178.827 176.300 -0.122 0.000 1.067 333 M CA 2.003 57.263 55.300 -0.067 0.000 1.116 333 M CB -1.029 31.489 32.600 -0.137 0.000 1.348 333 M HN 0.285 nan 8.290 nan 0.000 0.407 334 G N -0.068 108.579 108.800 -0.255 0.000 2.418 334 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 334 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 334 G C 1.527 176.451 174.900 0.040 0.000 1.158 334 G CA 1.067 45.957 45.100 -0.351 0.000 0.771 334 G HN 0.510 nan 8.290 nan 0.000 0.545 335 L N -0.438 120.857 121.223 0.120 0.000 2.079 335 L HA -0.113 4.227 4.340 0.000 0.000 0.210 335 L C 2.715 179.549 176.870 -0.059 0.000 1.081 335 L CA 1.294 56.161 54.840 0.045 0.000 0.752 335 L CB -0.490 41.549 42.059 -0.034 0.000 0.896 335 L HN 0.215 nan 8.230 nan 0.000 0.433 336 H N -1.245 117.742 119.070 -0.138 0.000 2.307 336 H HA -0.105 4.451 4.556 0.000 0.000 0.303 336 H C 2.261 177.548 175.328 -0.068 0.000 1.073 336 H CA 1.548 57.519 56.048 -0.128 0.000 1.338 336 H CB -0.247 29.404 29.762 -0.185 0.000 1.389 336 H HN -0.030 nan 8.280 nan 0.000 0.503 337 V N -0.504 119.444 119.914 0.056 0.000 2.427 337 V HA -0.225 3.895 4.120 0.000 0.000 0.248 337 V C 2.090 178.201 176.094 0.029 0.000 1.051 337 V CA 1.520 63.829 62.300 0.015 0.000 1.048 337 V CB -0.359 31.437 31.823 -0.045 0.000 0.666 337 V HN 0.589 nan 8.190 nan 0.000 0.456 338 C N -0.675 118.647 119.300 0.038 0.000 2.576 338 C HA 0.117 4.577 4.460 0.000 0.000 0.267 338 C C 1.424 176.442 174.990 0.046 0.000 1.364 338 C CA -0.341 58.718 59.018 0.067 0.000 1.723 338 C CB -1.572 26.240 27.740 0.120 0.000 1.778 338 C HN 0.718 nan 8.230 nan 0.000 0.572 339 Q N -0.841 118.969 119.800 0.016 0.000 2.468 339 Q HA -0.207 4.133 4.340 0.000 0.000 0.289 339 Q C -0.365 175.629 176.000 -0.011 0.000 1.299 339 Q CA 0.331 56.128 55.803 -0.010 0.000 0.838 339 Q CB -1.517 27.225 28.738 0.007 0.000 1.195 339 Q HN 0.685 nan 8.270 nan 0.000 0.456 340 L N 0.460 121.675 121.223 -0.014 0.000 2.536 340 L HA 0.184 4.524 4.340 0.000 0.000 0.242 340 L C 0.954 177.797 176.870 -0.044 0.000 1.280 340 L CA -0.195 54.640 54.840 -0.008 0.000 1.221 340 L CB 0.114 42.186 42.059 0.021 0.000 1.449 340 L HN 0.314 nan 8.230 nan 0.000 0.405 341 M N -0.160 119.412 119.600 -0.047 0.000 2.346 341 M HA 0.244 4.724 4.480 0.000 0.000 0.280 341 M C 1.050 177.358 176.300 0.013 0.000 1.075 341 M CA -0.044 55.215 55.300 -0.069 0.000 0.989 341 M CB 0.449 32.978 32.600 -0.118 0.000 1.447 341 M HN 0.332 nan 8.290 nan 0.000 0.511 342 G N -0.733 108.087 108.800 0.035 0.000 2.544 342 G HA2 0.050 4.010 3.960 0.000 0.000 0.242 342 G HA3 0.050 4.010 3.960 0.000 0.000 0.242 342 G C 0.363 175.341 174.900 0.131 0.000 1.247 342 G CA -0.206 44.943 45.100 0.082 0.000 0.840 342 G HN 0.369 nan 8.290 nan 0.000 0.578 343 Y N 1.718 122.054 120.300 0.061 0.000 2.114 343 Y HA -0.209 4.341 4.550 0.000 0.000 0.282 343 Y C 2.603 178.556 175.900 0.090 0.000 1.165 343 Y CA 2.780 60.916 58.100 0.059 0.000 1.148 343 Y CB -0.286 38.108 38.460 -0.110 0.000 0.972 343 Y HN 0.500 nan 8.280 nan 0.000 0.504 344 G N -0.909 108.003 108.800 0.186 0.000 2.408 344 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 344 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 344 G C 1.416 176.331 174.900 0.024 0.000 1.150 344 G CA 0.813 45.978 45.100 0.109 0.000 0.776 344 G HN 0.501 nan 8.290 nan 0.000 0.542 345 Q N -0.265 119.551 119.800 0.027 0.000 2.084 345 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 345 Q C 2.571 178.557 176.000 -0.022 0.000 0.978 345 Q CA 1.028 56.833 55.803 0.004 0.000 0.844 345 Q CB -0.180 28.564 28.738 0.010 0.000 0.898 345 Q HN 0.529 nan 8.270 nan 0.000 0.426 346 I N 0.685 121.240 120.570 -0.025 0.000 2.202 346 I HA -0.265 3.905 4.170 0.000 0.000 0.242 346 I C 2.145 178.228 176.117 -0.056 0.000 1.091 346 I CA 1.029 62.298 61.300 -0.052 0.000 1.368 346 I CB -0.281 37.694 38.000 -0.043 0.000 1.058 346 I HN 0.229 nan 8.210 nan 0.000 0.410 347 N N 1.050 119.701 118.700 -0.081 0.000 2.104 347 N HA -0.210 4.530 4.740 0.000 0.000 0.190 347 N C 1.302 176.802 175.510 -0.017 0.000 1.024 347 N CA 1.549 54.562 53.050 -0.061 0.000 0.853 347 N CB -0.072 38.330 38.487 -0.143 0.000 1.008 347 N HN 0.191 nan 8.380 nan 0.000 0.424 348 D N -1.035 119.351 120.400 -0.024 0.000 2.363 348 D HA 0.070 4.710 4.640 0.000 0.000 0.220 348 D C 1.690 177.950 176.300 -0.067 0.000 0.994 348 D CA 0.465 54.447 54.000 -0.029 0.000 0.890 348 D CB -0.624 40.162 40.800 -0.022 0.000 0.906 348 D HN 0.416 nan 8.370 nan 0.000 0.530 349 G N 1.043 109.807 108.800 -0.060 0.000 2.475 349 G HA2 -0.256 3.704 3.960 0.000 0.000 0.220 349 G HA3 -0.256 3.704 3.960 0.000 0.000 0.220 349 G C 1.653 176.505 174.900 -0.080 0.000 1.125 349 G CA 0.306 45.358 45.100 -0.080 0.000 0.755 349 G HN 0.308 nan 8.290 nan 0.000 0.565 350 L N 0.147 121.363 121.223 -0.013 0.000 2.129 350 L HA -0.167 4.174 4.340 0.000 0.000 0.212 350 L C 2.624 179.494 176.870 0.000 0.000 1.087 350 L CA 1.349 56.223 54.840 0.057 0.000 0.757 350 L CB -0.596 41.533 42.059 0.117 0.000 0.896 350 L HN 0.341 nan 8.230 nan 0.000 0.434 351 N N 0.048 118.681 118.700 -0.112 0.000 2.205 351 N HA -0.185 4.555 4.740 0.000 0.000 0.186 351 N C 1.791 177.041 175.510 -0.432 0.000 1.015 351 N CA 0.784 53.678 53.050 -0.260 0.000 0.862 351 N CB -0.127 38.052 38.487 -0.514 0.000 0.986 351 N HN 0.304 nan 8.380 nan 0.000 0.429 352 L N 0.739 121.709 121.223 -0.422 0.000 2.362 352 L HA -0.021 4.319 4.340 0.000 0.000 0.219 352 L C 1.503 178.246 176.870 -0.212 0.000 1.134 352 L CA 0.718 55.295 54.840 -0.438 0.000 0.807 352 L CB -0.199 41.410 42.059 -0.750 0.000 0.927 352 L HN 0.368 nan 8.230 nan 0.000 0.447 353 I N -5.169 115.361 120.570 -0.067 0.000 4.050 353 I HA 0.215 4.385 4.170 0.000 0.000 0.327 353 I C 1.021 177.254 176.117 0.193 0.000 1.473 353 I CA 0.092 61.429 61.300 0.062 0.000 1.124 353 I CB 0.030 38.046 38.000 0.027 0.000 1.129 353 I HN 0.028 nan 8.210 nan 0.000 0.428 354 T N -2.950 111.671 114.554 0.112 0.000 2.977 354 T HA 0.236 4.586 4.350 0.000 0.000 0.152 354 T C 1.414 176.085 174.700 -0.049 0.000 0.867 354 T CA 0.447 62.611 62.100 0.106 0.000 0.917 354 T CB -0.139 68.770 68.868 0.069 0.000 2.051 354 T HN 0.174 nan 8.240 nan 0.000 0.350 355 H N 0.641 119.791 119.070 0.133 0.000 2.352 355 H HA 0.036 4.592 4.556 0.000 0.000 0.299 355 H C 2.322 177.685 175.328 0.060 0.000 1.097 355 H CA 2.361 58.476 56.048 0.111 0.000 1.311 355 H CB -0.412 29.457 29.762 0.179 0.000 1.377 355 H HN 0.591 nan 8.280 nan 0.000 0.504 356 H N -0.910 118.175 119.070 0.026 0.000 2.389 356 H HA -0.056 4.500 4.556 0.000 0.000 0.299 356 H C 2.148 177.418 175.328 -0.098 0.000 1.081 356 H CA 0.813 56.838 56.048 -0.039 0.000 1.345 356 H CB 0.285 30.014 29.762 -0.056 0.000 1.393 356 H HN 0.263 nan 8.280 nan 0.000 0.520 357 S N 0.579 116.282 115.700 0.006 0.000 2.383 357 S HA -0.100 4.370 4.470 0.000 0.000 0.227 357 S C 2.453 176.923 174.600 -0.216 0.000 1.026 357 S CA 0.646 58.798 58.200 -0.080 0.000 0.981 357 S CB -0.112 63.059 63.200 -0.049 0.000 0.818 357 S HN 0.479 nan 8.310 nan 0.000 0.472 358 A N 2.099 124.666 122.820 -0.421 0.000 1.908 358 A HA -0.162 4.158 4.320 0.000 0.000 0.218 358 A C 2.073 179.454 177.584 -0.339 0.000 1.181 358 A CA 1.796 53.443 52.037 -0.651 0.000 0.627 358 A CB -0.595 17.586 19.000 -1.364 0.000 0.818 358 A HN 0.449 nan 8.150 nan 0.000 0.445 359 R N -0.858 119.520 120.500 -0.203 0.000 2.091 359 R HA -0.131 4.209 4.340 0.000 0.000 0.238 359 R C 2.141 178.367 176.300 -0.123 0.000 1.136 359 R CA 2.116 58.140 56.100 -0.126 0.000 0.959 359 R CB -0.682 29.567 30.300 -0.085 0.000 0.856 359 R HN 0.474 nan 8.270 nan 0.000 0.437 360 T N 0.965 115.448 114.554 -0.119 0.000 2.759 360 T HA -0.122 4.228 4.350 0.000 0.000 0.269 360 T C 1.267 175.892 174.700 -0.125 0.000 1.042 360 T CA 1.058 63.093 62.100 -0.109 0.000 1.140 360 T CB -0.058 68.760 68.868 -0.084 0.000 0.864 360 T HN 0.096 nan 8.240 nan 0.000 0.455 361 L N 1.496 122.629 121.223 -0.149 0.000 2.599 361 L HA 0.288 4.628 4.340 0.000 0.000 0.230 361 L C 1.077 177.865 176.870 -0.136 0.000 1.141 361 L CA 0.375 55.127 54.840 -0.148 0.000 0.877 361 L CB -1.069 40.892 42.059 -0.163 0.000 1.009 361 L HN 0.381 nan 8.230 nan 0.000 0.447 362 N N 0.328 118.950 118.700 -0.129 0.000 2.735 362 N HA -0.218 4.522 4.740 0.000 0.000 0.248 362 N C -0.261 175.189 175.510 -0.100 0.000 1.083 362 N CA -0.134 52.855 53.050 -0.102 0.000 0.703 362 N CB -0.674 37.763 38.487 -0.083 0.000 1.005 362 N HN 0.275 nan 8.380 nan 0.000 0.550 363 L N 0.906 122.042 121.223 -0.145 0.000 2.416 363 L HA 0.042 4.382 4.340 0.000 0.000 0.272 363 L C 1.602 178.437 176.870 -0.057 0.000 1.161 363 L CA -0.043 54.716 54.840 -0.135 0.000 0.845 363 L CB 0.900 42.791 42.059 -0.281 0.000 1.119 363 L HN 0.209 nan 8.230 nan 0.000 0.464 364 Q N 0.979 120.769 119.800 -0.018 0.000 2.352 364 Q HA 0.095 4.435 4.340 0.000 0.000 0.212 364 Q C -0.367 175.654 176.000 0.035 0.000 0.888 364 Q CA 0.400 56.208 55.803 0.007 0.000 0.934 364 Q CB 0.610 29.350 28.738 0.003 0.000 1.093 364 Q HN 0.547 nan 8.270 nan 0.000 0.523 365 D N -0.114 120.322 120.400 0.060 0.000 2.517 365 D HA 0.168 4.808 4.640 0.000 0.000 0.263 365 D C -1.807 174.569 176.300 0.127 0.000 1.233 365 D CA -0.513 53.532 54.000 0.075 0.000 0.849 365 D CB -0.107 40.731 40.800 0.064 0.000 1.261 365 D HN -0.078 nan 8.370 nan 0.000 0.516 366 Y N 1.605 121.888 120.300 -0.028 0.000 2.442 366 Y HA 0.557 5.107 4.550 0.000 0.000 0.330 366 Y C -0.221 175.678 175.900 -0.002 0.000 1.100 366 Y CA 0.362 58.434 58.100 -0.046 0.000 1.034 366 Y CB 1.716 40.091 38.460 -0.141 0.000 1.285 366 Y HN 0.484 nan 8.280 nan 0.000 0.440 367 G N 4.527 113.044 108.800 -0.471 0.000 2.428 367 G HA2 0.036 3.996 3.960 0.000 0.000 0.681 367 G HA3 0.036 3.996 3.960 0.000 0.000 0.681 367 G C -1.915 172.898 174.900 -0.145 0.000 1.340 367 G CA -0.860 44.116 45.100 -0.206 0.000 0.915 367 G HN 0.564 nan 8.290 nan 0.000 0.645 368 I N 1.628 122.141 120.570 -0.096 0.000 2.278 368 I HA 0.538 4.708 4.170 0.000 0.000 0.300 368 I C 0.921 177.001 176.117 -0.061 0.000 1.174 368 I CA 0.168 61.414 61.300 -0.090 0.000 1.347 368 I CB -0.539 37.400 38.000 -0.102 0.000 1.473 368 I HN 1.145 nan 8.210 nan 0.000 0.595 369 A N 4.723 127.518 122.820 -0.042 0.000 2.520 369 A HA 0.817 5.137 4.320 0.000 0.000 0.298 369 A C -0.081 177.499 177.584 -0.007 0.000 1.051 369 A CA -0.690 51.334 52.037 -0.022 0.000 0.690 369 A CB 1.312 20.305 19.000 -0.011 0.000 1.281 369 A HN 0.639 nan 8.150 nan 0.000 0.402 370 A N 0.461 123.285 122.820 0.007 0.000 2.567 370 A HA 0.477 4.797 4.320 0.000 0.000 0.240 370 A C 1.635 179.225 177.584 0.011 0.000 1.053 370 A CA 1.339 53.386 52.037 0.017 0.000 0.755 370 A CB -0.631 18.384 19.000 0.026 0.000 0.978 370 A HN 2.862 nan 8.150 nan 0.000 0.507 371 G N 2.276 111.083 108.800 0.010 0.000 2.234 371 G HA2 -0.249 3.711 3.960 0.000 0.000 0.235 371 G HA3 -0.249 3.711 3.960 0.000 0.000 0.235 371 G C 0.257 175.160 174.900 0.005 0.000 0.997 371 G CA 0.295 45.399 45.100 0.008 0.000 0.623 371 G HN 0.912 nan 8.290 nan 0.000 0.514 372 N N 0.872 119.572 118.700 0.001 0.000 2.467 372 N HA 0.449 5.189 4.740 0.000 0.000 0.262 372 N C 0.394 175.900 175.510 -0.006 0.000 1.234 372 N CA 0.064 53.113 53.050 -0.002 0.000 0.952 372 N CB 0.469 38.948 38.487 -0.014 0.000 1.158 372 N HN 0.231 nan 8.380 nan 0.000 0.463 373 S N 0.745 116.444 115.700 -0.002 0.000 2.563 373 S HA 0.034 4.504 4.470 0.000 0.000 0.284 373 S C 0.334 174.921 174.600 -0.021 0.000 1.331 373 S CA -0.637 57.559 58.200 -0.006 0.000 1.047 373 S CB 0.652 63.855 63.200 0.005 0.000 0.859 373 S HN 0.637 nan 8.310 nan 0.000 0.514 374 A N 3.878 126.685 122.820 -0.022 0.000 3.037 374 A HA 0.264 4.584 4.320 0.000 0.000 0.272 374 A C -0.126 177.436 177.584 -0.037 0.000 1.723 374 A CA -0.567 51.451 52.037 -0.031 0.000 1.413 374 A CB -0.701 18.285 19.000 -0.022 0.000 1.112 374 A HN 0.622 nan 8.150 nan 0.000 0.606 375 N N 1.585 120.254 118.700 -0.052 0.000 2.479 375 N HA 0.664 5.404 4.740 0.000 0.000 0.261 375 N C -0.931 174.518 175.510 -0.102 0.000 0.979 375 N CA -0.274 52.744 53.050 -0.054 0.000 0.930 375 N CB 1.687 40.159 38.487 -0.024 0.000 1.172 375 N HN 0.547 nan 8.380 nan 0.000 0.499 376 L N -0.615 120.556 121.223 -0.087 0.000 2.710 376 L HA 0.737 5.077 4.340 0.000 0.000 0.260 376 L C -0.967 175.851 176.870 -0.086 0.000 0.993 376 L CA -1.149 53.620 54.840 -0.118 0.000 0.877 376 L CB 1.299 43.295 42.059 -0.104 0.000 1.461 376 L HN 0.400 nan 8.230 nan 0.000 0.413 377 I N -1.009 119.487 120.570 -0.124 0.000 2.892 377 I HA 0.780 4.950 4.170 0.000 0.000 0.306 377 I C -1.214 174.862 176.117 -0.068 0.000 1.078 377 I CA -1.031 60.213 61.300 -0.092 0.000 1.032 377 I CB 2.452 40.344 38.000 -0.180 0.000 1.229 377 I HN 0.590 nan 8.210 nan 0.000 0.435 378 I N 4.658 125.235 120.570 0.011 0.000 2.418 378 I HA 0.411 4.581 4.170 0.000 0.000 0.287 378 I C -0.770 175.371 176.117 0.039 0.000 1.008 378 I CA -0.565 60.764 61.300 0.049 0.000 1.104 378 I CB 1.868 39.962 38.000 0.155 0.000 1.264 378 I HN 0.393 nan 8.210 nan 0.000 0.438 379 L N 7.860 129.101 121.223 0.029 0.000 2.295 379 L HA 0.454 4.794 4.340 0.000 0.000 0.285 379 L C -2.102 174.804 176.870 0.060 0.000 1.035 379 L CA -1.728 53.142 54.840 0.051 0.000 0.806 379 L CB 1.428 43.529 42.059 0.070 0.000 1.214 379 L HN 0.348 nan 8.230 nan 0.000 0.426 380 P HA 0.210 nan 4.420 nan 0.000 0.230 380 P C -0.772 176.569 177.300 0.067 0.000 1.791 380 P CA 0.174 63.308 63.100 0.056 0.000 1.020 380 P CB 0.330 32.053 31.700 0.037 0.000 1.977 381 A N 1.030 123.896 122.820 0.077 0.000 2.606 381 A HA 0.396 4.716 4.320 0.000 0.000 0.293 381 A C 0.760 178.402 177.584 0.097 0.000 1.082 381 A CA -0.542 51.549 52.037 0.090 0.000 0.685 381 A CB 0.996 20.052 19.000 0.094 0.000 1.284 381 A HN 0.093 nan 8.150 nan 0.000 0.408 382 E N 0.459 120.726 120.200 0.113 0.000 2.230 382 E HA 0.009 4.359 4.350 0.000 0.000 0.192 382 E C 0.395 177.068 176.600 0.122 0.000 0.987 382 E CA 1.088 57.557 56.400 0.114 0.000 0.841 382 E CB 0.047 29.820 29.700 0.121 0.000 0.783 382 E HN 0.736 nan 8.360 nan 0.000 0.481 383 N N -2.718 116.063 118.700 0.136 0.000 3.261 383 N HA 0.056 4.796 4.740 0.000 0.000 0.248 383 N C 0.729 176.318 175.510 0.132 0.000 1.498 383 N CA -0.342 52.788 53.050 0.134 0.000 0.884 383 N CB 0.632 39.215 38.487 0.160 0.000 1.428 383 N HN -0.081 nan 8.380 nan 0.000 0.517 384 G N 0.255 109.122 108.800 0.111 0.000 2.422 384 G HA2 -0.239 3.721 3.960 0.000 0.000 0.218 384 G HA3 -0.239 3.721 3.960 0.000 0.000 0.218 384 G C 0.939 175.884 174.900 0.075 0.000 1.146 384 G CA 0.719 45.872 45.100 0.088 0.000 0.769 384 G HN 0.498 nan 8.290 nan 0.000 0.547 385 F N 1.618 121.518 119.950 -0.084 0.000 2.102 385 F HA -0.087 4.440 4.527 0.000 0.000 0.298 385 F C 2.259 178.047 175.800 -0.021 0.000 1.105 385 F CA 2.024 59.938 58.000 -0.143 0.000 1.239 385 F CB -0.135 38.648 39.000 -0.362 0.000 0.991 385 F HN 0.224 nan 8.300 nan 0.000 0.474 386 D N 0.200 120.770 120.400 0.282 0.000 2.117 386 D HA -0.174 4.466 4.640 0.000 0.000 0.197 386 D C 2.237 178.577 176.300 0.068 0.000 0.987 386 D CA 1.479 55.599 54.000 0.200 0.000 0.829 386 D CB -0.396 40.540 40.800 0.226 0.000 0.961 386 D HN 0.325 nan 8.370 nan 0.000 0.460 387 A N 0.788 123.651 122.820 0.072 0.000 1.883 387 A HA -0.134 4.186 4.320 0.000 0.000 0.217 387 A C 2.243 179.837 177.584 0.016 0.000 1.186 387 A CA 1.295 53.370 52.037 0.063 0.000 0.624 387 A CB -0.900 18.162 19.000 0.104 0.000 0.822 387 A HN 0.415 nan 8.150 nan 0.000 0.444 388 L N -0.255 120.950 121.223 -0.030 0.000 2.005 388 L HA -0.139 4.201 4.340 0.000 0.000 0.207 388 L C 2.504 179.323 176.870 -0.085 0.000 1.072 388 L CA 2.470 57.275 54.840 -0.059 0.000 0.744 388 L CB -1.004 40.988 42.059 -0.111 0.000 0.895 388 L HN 0.565 nan 8.230 nan 0.000 0.433 389 R N -0.105 120.271 120.500 -0.207 0.000 2.083 389 R HA -0.174 4.166 4.340 0.000 0.000 0.237 389 R C 2.143 178.397 176.300 -0.076 0.000 1.137 389 R CA 1.739 57.733 56.100 -0.177 0.000 0.951 389 R CB -0.094 30.047 30.300 -0.266 0.000 0.851 389 R HN 0.378 nan 8.270 nan 0.000 0.434 390 R N 0.088 120.558 120.500 -0.051 0.000 2.317 390 R HA 0.074 4.414 4.340 0.000 0.000 0.208 390 R C -0.070 176.182 176.300 -0.079 0.000 0.914 390 R CA -0.035 56.032 56.100 -0.054 0.000 1.060 390 R CB 0.455 30.761 30.300 0.011 0.000 1.015 390 R HN 0.242 nan 8.270 nan 0.000 0.498 391 Q N 0.533 120.292 119.800 -0.069 0.000 2.439 391 Q HA -0.124 4.216 4.340 0.000 0.000 0.325 391 Q C -0.122 175.850 176.000 -0.047 0.000 1.372 391 Q CA 0.992 56.748 55.803 -0.078 0.000 0.909 391 Q CB -2.105 26.546 28.738 -0.145 0.000 1.167 391 Q HN 0.344 nan 8.270 nan 0.000 0.418 392 V N -1.012 118.901 119.914 -0.002 0.000 2.843 392 V HA 0.504 4.624 4.120 0.000 0.000 0.305 392 V C -0.967 175.148 176.094 0.035 0.000 1.065 392 V CA -1.071 61.241 62.300 0.020 0.000 1.116 392 V CB 0.409 32.261 31.823 0.048 0.000 0.968 392 V HN 0.165 nan 8.190 nan 0.000 0.487 393 P HA 0.305 nan 4.420 nan 0.000 0.279 393 P C -0.612 176.723 177.300 0.059 0.000 1.282 393 P CA -0.488 62.629 63.100 0.030 0.000 0.788 393 P CB 0.965 32.660 31.700 -0.008 0.000 1.139 394 V N 2.032 121.987 119.914 0.068 0.000 2.368 394 V HA 0.115 4.235 4.120 0.000 0.000 0.266 394 V C 2.049 178.127 176.094 -0.028 0.000 1.045 394 V CA 0.015 62.351 62.300 0.060 0.000 0.899 394 V CB 0.308 32.194 31.823 0.105 0.000 1.006 394 V HN 0.573 nan 8.190 nan 0.000 0.470 395 R N 4.783 125.246 120.500 -0.062 0.000 2.066 395 R HA -0.019 4.321 4.340 0.000 0.000 0.232 395 R C -0.272 175.736 176.300 -0.486 0.000 1.131 395 R CA 1.657 57.614 56.100 -0.238 0.000 0.955 395 R CB 0.031 30.234 30.300 -0.161 0.000 0.851 395 R HN 0.620 nan 8.270 nan 0.000 0.432 396 Y N -1.656 118.655 120.300 0.018 0.000 2.492 396 Y HA 0.407 4.957 4.550 0.000 0.000 0.346 396 Y C -0.785 175.119 175.900 0.007 0.000 0.997 396 Y CA -1.027 57.083 58.100 0.016 0.000 1.025 396 Y CB 2.334 40.800 38.460 0.010 0.000 1.263 396 Y HN -0.122 nan 8.280 nan 0.000 0.454 397 S N 2.164 117.977 115.700 0.189 0.000 2.478 397 S HA 0.768 5.238 4.470 0.000 0.000 0.312 397 S C -1.505 173.164 174.600 0.114 0.000 1.094 397 S CA -0.485 57.784 58.200 0.114 0.000 1.081 397 S CB 0.640 63.900 63.200 0.101 0.000 1.007 397 S HN 0.418 nan 8.310 nan 0.000 0.475 398 V N 5.945 125.895 119.914 0.061 0.000 2.448 398 V HA 0.642 4.762 4.120 0.000 0.000 0.295 398 V C -0.004 176.099 176.094 0.016 0.000 1.025 398 V CA -0.768 61.553 62.300 0.035 0.000 0.859 398 V CB 1.640 33.462 31.823 -0.002 0.000 0.988 398 V HN 0.867 nan 8.190 nan 0.000 0.431 399 R N 3.033 123.544 120.500 0.019 0.000 2.538 399 R HA 0.557 4.897 4.340 0.000 0.000 0.292 399 R C 0.675 176.962 176.300 -0.023 0.000 1.008 399 R CA 0.248 56.345 56.100 -0.005 0.000 0.896 399 R CB 1.653 31.954 30.300 0.001 0.000 1.187 399 R HN 1.048 nan 8.270 nan 0.000 0.440 400 G N 2.329 111.111 108.800 -0.031 0.000 2.283 400 G HA2 -0.259 3.701 3.960 0.000 0.000 0.280 400 G HA3 -0.259 3.701 3.960 0.000 0.000 0.280 400 G C 0.790 175.676 174.900 -0.024 0.000 1.029 400 G CA 0.705 45.785 45.100 -0.032 0.000 0.840 400 G HN 1.534 nan 8.290 nan 0.000 0.505 401 G N -1.769 107.019 108.800 -0.020 0.000 2.155 401 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 401 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 401 G C 0.245 175.136 174.900 -0.015 0.000 0.983 401 G CA 1.240 46.329 45.100 -0.018 0.000 0.676 401 G HN 1.036 nan 8.290 nan 0.000 0.528 402 K N -0.222 120.176 120.400 -0.004 0.000 2.259 402 K HA 0.589 4.909 4.320 0.000 0.000 0.252 402 K C 0.167 176.790 176.600 0.039 0.000 0.936 402 K CA -1.008 55.287 56.287 0.013 0.000 0.810 402 K CB 2.797 35.308 32.500 0.019 0.000 1.143 402 K HN -0.003 nan 8.250 nan 0.000 0.427 403 V N 4.784 124.728 119.914 0.049 0.000 2.479 403 V HA 0.007 4.127 4.120 0.000 0.000 0.281 403 V C 1.173 177.353 176.094 0.144 0.000 1.031 403 V CA 0.360 62.719 62.300 0.098 0.000 1.038 403 V CB -0.078 31.811 31.823 0.110 0.000 0.981 403 V HN 0.743 nan 8.190 nan 0.000 0.478 404 I N 2.187 122.861 120.570 0.173 0.000 4.181 404 I HA 0.745 4.915 4.170 0.000 0.000 0.331 404 I C 0.638 176.863 176.117 0.180 0.000 1.312 404 I CA 0.137 61.579 61.300 0.237 0.000 1.146 404 I CB 0.467 38.685 38.000 0.364 0.000 1.074 404 I HN 0.523 nan 8.210 nan 0.000 0.402 405 A N 0.944 123.856 122.820 0.153 0.000 2.589 405 A HA 0.792 5.112 4.320 0.000 0.000 0.296 405 A C -0.668 176.977 177.584 0.102 0.000 1.062 405 A CA 0.012 52.113 52.037 0.107 0.000 0.686 405 A CB 1.279 20.332 19.000 0.090 0.000 1.282 405 A HN 0.341 nan 8.150 nan 0.000 0.404 406 S N -0.065 115.655 115.700 0.034 0.000 2.541 406 S HA 0.857 5.327 4.470 0.000 0.000 0.271 406 S C -0.863 173.671 174.600 -0.109 0.000 1.133 406 S CA -0.551 57.597 58.200 -0.087 0.000 0.876 406 S CB 1.872 65.017 63.200 -0.093 0.000 1.105 406 S HN 0.981 nan 8.310 nan 0.000 0.470 407 T N 2.290 116.735 114.554 -0.182 0.000 2.840 407 T HA 0.388 4.738 4.350 0.000 0.000 0.287 407 T C -0.828 173.782 174.700 -0.149 0.000 0.991 407 T CA -0.459 61.567 62.100 -0.123 0.000 0.964 407 T CB 1.423 70.243 68.868 -0.081 0.000 0.954 407 T HN 0.728 nan 8.240 nan 0.000 0.438 408 Q N 4.520 124.261 119.800 -0.099 0.000 2.307 408 Q HA 0.252 4.592 4.340 0.000 0.000 0.261 408 Q C -2.234 173.736 176.000 -0.050 0.000 1.051 408 Q CA -1.422 54.337 55.803 -0.073 0.000 0.911 408 Q CB 0.375 29.088 28.738 -0.042 0.000 1.227 408 Q HN 0.289 nan 8.270 nan 0.000 0.418 409 P HA 0.104 nan 4.420 nan 0.000 0.272 409 P C -1.056 176.240 177.300 -0.007 0.000 1.230 409 P CA -0.286 62.800 63.100 -0.022 0.000 0.788 409 P CB 0.607 32.301 31.700 -0.010 0.000 0.949 410 A N 2.054 124.874 122.820 0.001 0.000 2.547 410 A HA 0.039 4.359 4.320 0.000 0.000 0.233 410 A C -0.080 177.518 177.584 0.024 0.000 1.067 410 A CA 0.389 52.434 52.037 0.013 0.000 0.763 410 A CB -0.407 18.605 19.000 0.020 0.000 1.007 410 A HN 0.584 nan 8.150 nan 0.000 0.506 411 Q N 0.468 120.281 119.800 0.021 0.000 2.320 411 Q HA 0.421 4.761 4.340 0.000 0.000 0.268 411 Q C -1.133 174.874 176.000 0.012 0.000 1.023 411 Q CA -0.230 55.582 55.803 0.015 0.000 0.744 411 Q CB 2.105 30.849 28.738 0.009 0.000 1.246 411 Q HN 0.723 nan 8.270 nan 0.000 0.462 412 T N 1.915 116.470 114.554 0.001 0.000 2.797 412 T HA 0.535 4.886 4.350 0.000 0.000 0.279 412 T C -0.357 174.280 174.700 -0.104 0.000 0.991 412 T CA -0.408 61.680 62.100 -0.021 0.000 0.979 412 T CB 1.341 70.222 68.868 0.022 0.000 0.943 412 T HN 0.343 nan 8.240 nan 0.000 0.444 413 T N 2.532 116.993 114.554 -0.154 0.000 2.861 413 T HA 0.609 4.959 4.350 0.000 0.000 0.287 413 T C -0.082 174.343 174.700 -0.458 0.000 1.003 413 T CA -0.756 61.145 62.100 -0.332 0.000 0.977 413 T CB 1.389 70.004 68.868 -0.422 0.000 0.996 413 T HN 0.573 nan 8.240 nan 0.000 0.448 414 V N 0.878 120.521 119.914 -0.451 0.000 2.547 414 V HA 0.636 4.756 4.120 0.000 0.000 0.299 414 V C -1.377 174.416 176.094 -0.502 0.000 1.040 414 V CA -1.027 61.048 62.300 -0.375 0.000 0.913 414 V CB 0.847 32.568 31.823 -0.171 0.000 0.992 414 V HN 0.855 nan 8.190 nan 0.000 0.449 415 Y N 5.059 125.352 120.300 -0.012 0.000 2.804 415 Y HA 0.588 5.138 4.550 0.000 0.000 0.330 415 Y C 0.505 176.400 175.900 -0.009 0.000 1.092 415 Y CA -0.434 57.660 58.100 -0.010 0.000 1.315 415 Y CB 0.576 39.032 38.460 -0.006 0.000 1.188 415 Y HN 0.592 nan 8.280 nan 0.000 0.512 416 L N 0.266 121.524 121.223 0.059 0.000 2.657 416 L HA 0.242 4.582 4.340 0.000 0.000 0.152 416 L C 1.753 178.652 176.870 0.049 0.000 1.773 416 L CA -0.522 54.341 54.840 0.039 0.000 3.024 416 L CB 0.147 42.206 42.059 -0.000 0.000 3.023 416 L HN 0.368 nan 8.230 nan 0.000 0.780 417 E N -0.501 119.715 120.200 0.028 0.000 2.153 417 E HA -0.118 4.232 4.350 0.000 0.000 0.194 417 E C 0.068 176.689 176.600 0.034 0.000 0.988 417 E CA 0.855 57.271 56.400 0.027 0.000 0.811 417 E CB 0.214 29.923 29.700 0.016 0.000 0.746 417 E HN 0.301 nan 8.360 nan 0.000 0.466 418 Q N -0.416 119.401 119.800 0.029 0.000 2.451 418 Q HA 0.375 4.715 4.340 0.000 0.000 0.281 418 Q C -2.599 173.418 176.000 0.028 0.000 1.099 418 Q CA -2.429 53.396 55.803 0.036 0.000 0.806 418 Q CB 1.503 30.250 28.738 0.017 0.000 1.419 418 Q HN -0.101 nan 8.270 nan 0.000 0.427 419 P HA 0.135 nan 4.420 nan 0.000 0.271 419 P C -0.930 176.304 177.300 -0.109 0.000 1.216 419 P CA 0.175 63.240 63.100 -0.058 0.000 0.776 419 P CB 0.604 32.321 31.700 0.028 0.000 0.881 420 E N 0.955 121.041 120.200 -0.190 0.000 2.275 420 E HA 0.549 4.899 4.350 0.000 0.000 0.270 420 E C -0.839 175.653 176.600 -0.181 0.000 0.882 420 E CA -1.096 55.217 56.400 -0.145 0.000 0.758 420 E CB 2.163 31.792 29.700 -0.119 0.000 1.195 420 E HN 0.380 nan 8.360 nan 0.000 0.419 421 A N 3.998 126.737 122.820 -0.135 0.000 2.440 421 A HA 0.361 4.681 4.320 0.000 0.000 0.251 421 A C -0.230 177.259 177.584 -0.159 0.000 1.089 421 A CA -0.169 51.788 52.037 -0.134 0.000 0.779 421 A CB 0.192 19.140 19.000 -0.085 0.000 1.022 421 A HN 0.450 nan 8.150 nan 0.000 0.492 422 I N 3.014 123.460 120.570 -0.207 0.000 2.362 422 I HA 0.248 4.418 4.170 0.000 0.000 0.289 422 I C -0.255 175.652 176.117 -0.351 0.000 0.994 422 I CA -0.361 60.738 61.300 -0.334 0.000 1.158 422 I CB 1.606 39.327 38.000 -0.465 0.000 1.315 422 I HN 0.856 nan 8.210 nan 0.000 0.451 423 D N 4.317 124.552 120.400 -0.276 0.000 2.469 423 D HA 0.010 4.650 4.640 0.000 0.000 0.213 423 D C 0.266 176.628 176.300 0.104 0.000 1.135 423 D CA -0.227 53.738 54.000 -0.057 0.000 0.834 423 D CB 0.007 40.811 40.800 0.008 0.000 1.009 423 D HN 0.422 nan 8.370 nan 0.000 0.507 424 Y N -0.062 120.245 120.300 0.011 0.000 4.668 424 Y HA -0.284 4.266 4.550 0.000 0.000 0.234 424 Y C -0.202 175.722 175.900 0.040 0.000 1.056 424 Y CA 0.578 58.691 58.100 0.021 0.000 2.025 424 Y CB -2.394 36.076 38.460 0.016 0.000 1.613 424 Y HN 0.071 nan 8.280 nan 0.000 0.653 425 K N 1.598 122.076 120.400 0.130 0.000 2.143 425 K HA 0.613 4.933 4.320 0.000 0.000 0.272 425 K C 0.529 177.178 176.600 0.082 0.000 1.001 425 K CA -0.954 55.402 56.287 0.115 0.000 0.915 425 K CB 1.082 33.637 32.500 0.090 0.000 1.047 425 K HN 0.048 nan 8.250 nan 0.000 0.458 426 R N 0.000 120.552 120.500 0.086 0.000 2.786 426 R HA 0.000 4.340 4.340 0.000 0.000 0.208 426 R CA 0.000 56.161 56.100 0.102 0.000 0.921 426 R CB 0.000 30.393 30.300 0.155 0.000 0.687 426 R HN 0.000 nan 8.270 nan 0.000 0.535