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 3exo_1_A DATA FIRST_RESID 1 DATA SEQUENCE EMVDNLRGKS GQGYYVEMTV GSPPQTLNIL VDTGSSNFAV GAAPHPFLHR DATA SEQUENCE YYQRQLSSTY RDLRKGVYVP YTQGAWAGEL GTDLVSIPHG PNVTVRANIA DATA SEQUENCE AITESDKFFI NGSNWEGILG LAYAEIARPD DSLEPFFDSL VKQTHVPNLF DATA SEQUENCE SLQLcGAXXX XXXXXXXXSV GGSMIIGGID HSLYTGSLWY TPIRREWYYE DATA SEQUENCE VIIVRVEING QDLKMDcKEY NYDKSIVDSG TTNLRLPKKV FEAAVKSIKA DATA SEQUENCE ASSTEKFPDG FWLGEQLVcW QAGTTPWNIF PVISLYLMGE VTNQSFRITI DATA SEQUENCE LPQQYLRPVX XXXXSQDDcY KFAISQSSTG TVMGAVIMEG FYVVFDRARK DATA SEQUENCE RIGFAVSAcH VHDEFRTAAV EGPFVTLDME DcGYNXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXGSFV 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.697 176.600 0.162 0.000 1.382 1 E CA 0.000 56.474 56.400 0.124 0.000 0.976 1 E CB 0.000 29.767 29.700 0.112 0.000 0.812 2 M N 1.258 120.964 119.600 0.177 0.000 2.495 2 M HA 0.147 4.624 4.480 -0.004 0.000 0.237 2 M C 0.575 176.946 176.300 0.118 0.000 1.131 2 M CA 0.422 55.828 55.300 0.175 0.000 1.032 2 M CB 0.789 33.516 32.600 0.212 0.000 1.513 2 M HN -0.193 nan 8.290 nan 0.000 0.488 3 V N 2.098 122.068 119.914 0.093 0.000 2.555 3 V HA -0.015 4.102 4.120 -0.004 0.000 0.286 3 V C 0.466 176.571 176.094 0.019 0.000 1.044 3 V CA 0.469 62.799 62.300 0.050 0.000 1.026 3 V CB 0.852 32.698 31.823 0.038 0.000 0.981 3 V HN 0.591 nan 8.190 nan 0.000 0.480 4 D N 3.488 123.892 120.400 0.007 0.000 2.907 4 D HA -0.187 4.450 4.640 -0.004 0.000 0.226 4 D C 0.877 177.153 176.300 -0.040 0.000 1.141 4 D CA 1.066 55.057 54.000 -0.014 0.000 0.779 4 D CB -0.840 39.947 40.800 -0.022 0.000 1.095 4 D HN 0.822 nan 8.370 nan 0.000 0.430 5 N N -0.062 118.629 118.700 -0.016 0.000 2.336 5 N HA 0.064 4.801 4.740 -0.004 0.000 0.189 5 N C 0.328 175.834 175.510 -0.007 0.000 1.113 5 N CA 0.170 53.204 53.050 -0.027 0.000 0.858 5 N CB 0.003 38.529 38.487 0.064 0.000 0.970 5 N HN 0.425 nan 8.380 nan 0.000 0.471 6 L N 0.302 121.516 121.223 -0.014 0.000 2.325 6 L HA 0.565 4.903 4.340 -0.004 0.000 0.278 6 L C 0.407 177.214 176.870 -0.106 0.000 1.023 6 L CA -0.876 53.941 54.840 -0.037 0.000 0.811 6 L CB 1.509 43.587 42.059 0.033 0.000 1.249 6 L HN -0.074 nan 8.230 nan 0.000 0.431 7 R N 1.030 121.313 120.500 -0.360 0.000 2.905 7 R HA 0.897 5.234 4.340 -0.004 0.000 0.260 7 R C -0.534 175.295 176.300 -0.785 0.000 1.086 7 R CA -0.898 54.922 56.100 -0.467 0.000 0.978 7 R CB 2.194 32.260 30.300 -0.390 0.000 1.215 7 R HN 0.835 nan 8.270 nan 0.000 0.480 8 G N 0.333 108.846 108.800 -0.479 0.000 2.349 8 G HA2 0.298 4.255 3.960 -0.004 0.000 0.294 8 G HA3 0.298 4.255 3.960 -0.004 0.000 0.294 8 G C -1.740 173.065 174.900 -0.159 0.000 1.380 8 G CA -0.640 44.255 45.100 -0.342 0.000 0.811 8 G HN 0.127 nan 8.290 nan 0.000 0.519 9 K N 0.404 120.744 120.400 -0.100 0.000 2.316 9 K HA 0.644 4.961 4.320 -0.004 0.000 0.251 9 K C 0.133 176.663 176.600 -0.116 0.000 0.934 9 K CA -0.698 55.542 56.287 -0.077 0.000 0.802 9 K CB 1.955 34.441 32.500 -0.024 0.000 1.171 9 K HN 0.505 nan 8.250 nan 0.000 0.426 10 S N 0.132 115.778 115.700 -0.091 0.000 2.573 10 S HA 0.121 4.589 4.470 -0.004 0.000 0.297 10 S C 1.236 175.815 174.600 -0.035 0.000 1.280 10 S CA 1.913 60.075 58.200 -0.063 0.000 1.061 10 S CB -0.169 63.022 63.200 -0.015 0.000 0.812 10 S HN 0.829 nan 8.310 nan 0.000 0.500 11 G N 3.503 112.295 108.800 -0.013 0.000 2.189 11 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.267 11 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.267 11 G C 0.276 175.195 174.900 0.033 0.000 0.975 11 G CA 0.762 45.873 45.100 0.018 0.000 0.644 11 G HN 0.745 nan 8.290 nan 0.000 0.537 12 Q N -0.431 119.387 119.800 0.029 0.000 2.110 12 Q HA 0.468 4.805 4.340 -0.004 0.000 0.232 12 Q C 1.056 177.196 176.000 0.233 0.000 0.810 12 Q CA 0.092 55.975 55.803 0.133 0.000 1.083 12 Q CB 1.388 30.179 28.738 0.089 0.000 1.193 12 Q HN 1.645 nan 8.270 nan 0.000 0.471 13 G N 1.042 109.880 108.800 0.064 0.000 2.828 13 G HA2 -0.280 3.678 3.960 -0.004 0.000 0.463 13 G HA3 -0.280 3.678 3.960 -0.004 0.000 0.463 13 G C -1.228 173.579 174.900 -0.154 0.000 1.394 13 G CA -0.811 44.312 45.100 0.038 0.000 0.862 13 G HN 0.203 nan 8.290 nan 0.000 0.540 14 Y N 0.040 120.328 120.300 -0.020 0.000 2.376 14 Y HA 0.660 5.207 4.550 -0.004 0.000 0.340 14 Y C 0.422 176.273 175.900 -0.082 0.000 0.965 14 Y CA -0.487 57.555 58.100 -0.097 0.000 1.078 14 Y CB 2.020 40.428 38.460 -0.087 0.000 1.193 14 Y HN 0.846 nan 8.280 nan 0.000 0.452 15 Y N 0.389 120.760 120.300 0.119 0.000 2.570 15 Y HA 0.862 5.409 4.550 -0.004 0.000 0.345 15 Y C -1.639 174.307 175.900 0.077 0.000 1.014 15 Y CA -1.879 56.257 58.100 0.060 0.000 1.063 15 Y CB 0.964 39.486 38.460 0.103 0.000 1.272 15 Y HN 0.420 nan 8.280 nan 0.000 0.477 16 V N 1.822 121.904 119.914 0.281 0.000 2.769 16 V HA 0.387 4.505 4.120 -0.004 0.000 0.312 16 V C -0.707 175.521 176.094 0.223 0.000 1.061 16 V CA -0.901 61.513 62.300 0.190 0.000 0.931 16 V CB 1.943 33.810 31.823 0.074 0.000 1.010 16 V HN 0.941 nan 8.190 nan 0.000 0.433 17 E N 5.901 126.226 120.200 0.209 0.000 2.290 17 E HA 0.367 4.714 4.350 -0.004 0.000 0.277 17 E C -0.809 175.837 176.600 0.077 0.000 1.035 17 E CA 0.067 56.563 56.400 0.160 0.000 0.873 17 E CB 1.014 30.835 29.700 0.202 0.000 1.029 17 E HN 0.541 nan 8.360 nan 0.000 0.419 18 M N 1.691 121.312 119.600 0.035 0.000 2.465 18 M HA 0.292 4.770 4.480 -0.004 0.000 0.316 18 M C -0.579 175.723 176.300 0.002 0.000 1.121 18 M CA -0.676 54.608 55.300 -0.026 0.000 0.934 18 M CB 2.308 34.846 32.600 -0.103 0.000 1.692 18 M HN 0.227 nan 8.290 nan 0.000 0.444 19 T N 2.552 117.102 114.554 -0.006 0.000 2.756 19 T HA 0.562 4.910 4.350 -0.004 0.000 0.290 19 T C -0.411 174.305 174.700 0.026 0.000 0.985 19 T CA -0.532 61.574 62.100 0.011 0.000 0.955 19 T CB 1.021 69.893 68.868 0.007 0.000 0.930 19 T HN 0.383 nan 8.240 nan 0.000 0.451 20 V N 2.955 122.885 119.914 0.026 0.000 2.555 20 V HA 0.891 5.008 4.120 -0.004 0.000 0.302 20 V C 0.740 176.898 176.094 0.105 0.000 1.038 20 V CA -0.010 62.308 62.300 0.031 0.000 0.887 20 V CB 1.106 32.835 31.823 -0.156 0.000 0.991 20 V HN 1.278 nan 8.190 nan 0.000 0.434 21 G N 3.557 112.449 108.800 0.155 0.000 2.728 21 G HA2 0.040 3.998 3.960 -0.004 0.000 0.294 21 G HA3 0.040 3.998 3.960 -0.004 0.000 0.294 21 G C -0.324 174.655 174.900 0.132 0.000 1.342 21 G CA -0.047 45.176 45.100 0.205 0.000 0.866 21 G HN 1.366 nan 8.290 nan 0.000 0.534 22 S N 0.818 116.590 115.700 0.120 0.000 2.668 22 S HA 0.740 5.208 4.470 -0.004 0.000 0.277 22 S C -2.600 172.039 174.600 0.065 0.000 1.170 22 S CA -0.362 57.886 58.200 0.080 0.000 0.994 22 S CB 1.945 65.188 63.200 0.073 0.000 1.051 22 S HN 0.645 nan 8.310 nan 0.000 0.484 23 P HA 0.309 nan 4.420 nan 0.000 0.271 23 P C -2.733 174.596 177.300 0.048 0.000 1.244 23 P CA -1.134 61.990 63.100 0.039 0.000 0.793 23 P CB -0.540 31.174 31.700 0.024 0.000 0.984 24 P HA 0.134 nan 4.420 nan 0.000 0.268 24 P C -0.849 176.476 177.300 0.042 0.000 1.205 24 P CA 0.383 63.509 63.100 0.043 0.000 0.771 24 P CB 0.299 32.015 31.700 0.026 0.000 0.858 25 Q N 1.044 120.877 119.800 0.055 0.000 2.337 25 Q HA 0.310 4.648 4.340 -0.004 0.000 0.264 25 Q C -0.801 175.216 176.000 0.028 0.000 1.007 25 Q CA -0.415 55.416 55.803 0.047 0.000 0.727 25 Q CB 1.415 30.215 28.738 0.104 0.000 1.256 25 Q HN 0.331 nan 8.270 nan 0.000 0.467 26 T N 3.508 118.071 114.554 0.015 0.000 2.806 26 T HA 0.577 4.924 4.350 -0.004 0.000 0.290 26 T C -0.138 174.567 174.700 0.008 0.000 0.966 26 T CA -0.225 61.884 62.100 0.015 0.000 1.060 26 T CB 0.502 69.383 68.868 0.023 0.000 0.927 26 T HN 0.322 nan 8.240 nan 0.000 0.485 27 L N 2.778 124.009 121.223 0.014 0.000 2.350 27 L HA 0.521 4.858 4.340 -0.004 0.000 0.260 27 L C -0.234 176.650 176.870 0.023 0.000 1.015 27 L CA -1.352 53.491 54.840 0.005 0.000 0.821 27 L CB 1.725 43.783 42.059 -0.002 0.000 1.370 27 L HN 0.435 nan 8.230 nan 0.000 0.416 28 N N 2.572 121.255 118.700 -0.028 0.000 2.422 28 N HA 0.424 5.162 4.740 -0.004 0.000 0.264 28 N C -1.002 174.535 175.510 0.045 0.000 1.063 28 N CA -0.210 52.797 53.050 -0.072 0.000 0.959 28 N CB 1.510 39.650 38.487 -0.578 0.000 1.087 28 N HN 0.302 nan 8.380 nan 0.000 0.483 29 I N 2.906 123.567 120.570 0.151 0.000 2.439 29 I HA 0.170 4.338 4.170 -0.004 0.000 0.285 29 I C 0.016 176.178 176.117 0.075 0.000 1.021 29 I CA -0.972 60.405 61.300 0.130 0.000 1.091 29 I CB 1.306 39.382 38.000 0.127 0.000 1.242 29 I HN 0.282 nan 8.210 nan 0.000 0.439 30 L N 8.254 129.387 121.223 -0.149 0.000 2.584 30 L HA 0.057 4.395 4.340 -0.004 0.000 0.272 30 L C -0.051 176.709 176.870 -0.184 0.000 1.195 30 L CA 0.545 55.150 54.840 -0.391 0.000 0.920 30 L CB 0.458 41.814 42.059 -1.171 0.000 1.173 30 L HN 0.326 nan 8.230 nan 0.000 0.489 31 V N 5.398 125.255 119.914 -0.095 0.000 2.415 31 V HA 0.187 4.304 4.120 -0.004 0.000 0.267 31 V C -0.070 175.976 176.094 -0.080 0.000 1.042 31 V CA -0.169 62.080 62.300 -0.084 0.000 1.000 31 V CB 0.626 32.414 31.823 -0.058 0.000 1.015 31 V HN 0.801 nan 8.190 nan 0.000 0.478 32 D N 3.387 123.744 120.400 -0.073 0.000 2.389 32 D HA 0.204 4.842 4.640 -0.004 0.000 0.256 32 D C 1.098 177.400 176.300 0.003 0.000 1.239 32 D CA -0.190 53.800 54.000 -0.017 0.000 0.925 32 D CB 1.665 42.476 40.800 0.018 0.000 1.145 32 D HN 0.582 nan 8.370 nan 0.000 0.542 33 T N -0.159 114.392 114.554 -0.004 0.000 3.160 33 T HA 0.129 4.477 4.350 -0.004 0.000 0.257 33 T C 1.416 176.247 174.700 0.218 0.000 1.147 33 T CA 0.355 62.489 62.100 0.057 0.000 1.064 33 T CB 0.125 68.878 68.868 -0.191 0.000 0.949 33 T HN 0.292 nan 8.240 nan 0.000 0.526 34 G N 0.647 109.550 108.800 0.172 0.000 3.393 34 G HA2 0.464 4.422 3.960 -0.004 0.000 0.255 34 G HA3 0.464 4.422 3.960 -0.004 0.000 0.255 34 G C 0.168 175.198 174.900 0.216 0.000 1.097 34 G CA 0.088 45.327 45.100 0.231 0.000 0.780 34 G HN 0.805 nan 8.290 nan 0.000 0.540 35 S N -1.976 113.800 115.700 0.126 0.000 2.643 35 S HA 0.595 5.062 4.470 -0.004 0.000 0.270 35 S C -0.065 174.558 174.600 0.038 0.000 1.166 35 S CA -0.134 58.109 58.200 0.071 0.000 0.815 35 S CB 1.570 64.855 63.200 0.142 0.000 1.139 35 S HN -0.046 nan 8.310 nan 0.000 0.472 36 S N 0.319 116.037 115.700 0.032 0.000 2.780 36 S HA 0.375 4.843 4.470 -0.004 0.000 0.248 36 S C -0.292 174.380 174.600 0.119 0.000 1.036 36 S CA -0.427 57.800 58.200 0.045 0.000 1.061 36 S CB -0.377 62.827 63.200 0.006 0.000 1.037 36 S HN 0.689 nan 8.310 nan 0.000 0.584 37 N N 1.153 119.952 118.700 0.166 0.000 2.443 37 N HA 0.480 5.217 4.740 -0.004 0.000 0.295 37 N C -1.320 174.377 175.510 0.312 0.000 1.076 37 N CA -0.451 52.744 53.050 0.241 0.000 0.919 37 N CB 1.038 39.693 38.487 0.279 0.000 1.176 37 N HN 0.259 nan 8.380 nan 0.000 0.487 38 F N 2.189 122.217 119.950 0.129 0.000 2.361 38 F HA 0.686 5.211 4.527 -0.004 0.000 0.364 38 F C -0.598 175.230 175.800 0.047 0.000 1.120 38 F CA -0.630 57.408 58.000 0.063 0.000 1.102 38 F CB 0.372 39.400 39.000 0.048 0.000 1.183 38 F HN 0.441 nan 8.300 nan 0.000 0.476 39 A N 5.716 128.356 122.820 -0.299 0.000 2.414 39 A HA 0.777 5.094 4.320 -0.004 0.000 0.306 39 A C -1.455 175.850 177.584 -0.465 0.000 1.054 39 A CA -0.552 51.199 52.037 -0.477 0.000 0.724 39 A CB 1.718 20.336 19.000 -0.636 0.000 1.267 39 A HN 1.025 nan 8.150 nan 0.000 0.418 40 V N -0.353 119.304 119.914 -0.428 0.000 2.760 40 V HA 0.879 4.997 4.120 -0.004 0.000 0.309 40 V C 0.380 176.456 176.094 -0.030 0.000 1.077 40 V CA -0.234 61.947 62.300 -0.199 0.000 0.910 40 V CB 1.170 32.797 31.823 -0.327 0.000 1.008 40 V HN 1.746 nan 8.190 nan 0.000 0.424 41 G N 2.418 111.310 108.800 0.153 0.000 2.150 41 G HA2 0.462 4.419 3.960 -0.004 0.000 0.250 41 G HA3 0.462 4.419 3.960 -0.004 0.000 0.250 41 G C 0.607 175.571 174.900 0.106 0.000 1.179 41 G CA 0.279 45.457 45.100 0.130 0.000 0.934 41 G HN 1.984 nan 8.290 nan 0.000 0.453 42 A N 1.760 124.617 122.820 0.062 0.000 2.609 42 A HA 0.791 5.109 4.320 -0.004 0.000 0.286 42 A C 0.799 178.320 177.584 -0.105 0.000 1.138 42 A CA 0.756 52.843 52.037 0.084 0.000 0.960 42 A CB 0.185 19.222 19.000 0.062 0.000 1.208 42 A HN 1.838 nan 8.150 nan 0.000 0.541 43 A N 0.281 122.881 122.820 -0.366 0.000 2.606 43 A HA 0.791 5.108 4.320 -0.004 0.000 0.293 43 A C -3.241 173.787 177.584 -0.927 0.000 1.082 43 A CA -1.527 50.139 52.037 -0.618 0.000 0.685 43 A CB 0.807 19.653 19.000 -0.257 0.000 1.284 43 A HN 0.024 nan 8.150 nan 0.000 0.408 44 P HA 0.234 nan 4.420 nan 0.000 0.268 44 P C -0.919 176.253 177.300 -0.212 0.000 1.208 44 P CA 0.579 63.360 63.100 -0.532 0.000 0.777 44 P CB 0.337 31.880 31.700 -0.261 0.000 0.875 45 H N 2.273 121.202 119.070 -0.235 0.000 3.038 45 H HA 0.181 4.734 4.556 -0.004 0.000 0.362 45 H C -2.011 173.193 175.328 -0.207 0.000 1.167 45 H CA -1.567 54.356 56.048 -0.208 0.000 1.197 45 H CB 2.142 31.785 29.762 -0.198 0.000 1.840 45 H HN 0.103 nan 8.280 nan 0.000 0.540 46 P HA -0.117 nan 4.420 nan 0.000 0.217 46 P C 1.084 178.417 177.300 0.055 0.000 1.148 46 P CA 1.343 64.273 63.100 -0.283 0.000 0.828 46 P CB -0.046 31.331 31.700 -0.537 0.000 0.783 47 F N -1.497 118.580 119.950 0.213 0.000 2.765 47 F HA 0.190 4.715 4.527 -0.004 0.000 0.302 47 F C 1.191 176.794 175.800 -0.328 0.000 1.111 47 F CA -0.629 57.338 58.000 -0.055 0.000 1.359 47 F CB 0.223 39.209 39.000 -0.023 0.000 1.097 47 F HN -0.220 nan 8.300 nan 0.000 0.577 48 L N 0.489 121.633 121.223 -0.131 0.000 2.307 48 L HA 0.285 4.623 4.340 -0.004 0.000 0.284 48 L C 1.046 177.790 176.870 -0.210 0.000 1.023 48 L CA -0.677 53.984 54.840 -0.297 0.000 0.810 48 L CB 1.235 43.104 42.059 -0.318 0.000 1.231 48 L HN 0.101 nan 8.230 nan 0.000 0.423 49 H N 2.756 121.780 119.070 -0.078 0.000 2.384 49 H HA 0.118 4.672 4.556 -0.004 0.000 0.300 49 H C 0.204 175.502 175.328 -0.049 0.000 1.057 49 H CA 0.732 56.749 56.048 -0.052 0.000 1.370 49 H CB 0.458 30.175 29.762 -0.074 0.000 1.417 49 H HN 0.544 nan 8.280 nan 0.000 0.527 50 R N -0.301 120.229 120.500 0.050 0.000 2.888 50 R HA 0.515 4.852 4.340 -0.004 0.000 0.264 50 R C -1.396 174.901 176.300 -0.005 0.000 1.045 50 R CA -0.989 55.075 56.100 -0.059 0.000 0.962 50 R CB 1.900 32.151 30.300 -0.080 0.000 1.210 50 R HN 0.039 nan 8.270 nan 0.000 0.479 51 Y N -2.719 117.554 120.300 -0.045 0.000 2.656 51 Y HA 0.398 4.946 4.550 -0.004 0.000 0.334 51 Y C -1.588 174.341 175.900 0.049 0.000 1.179 51 Y CA -1.776 56.304 58.100 -0.033 0.000 1.050 51 Y CB 0.552 38.972 38.460 -0.065 0.000 1.308 51 Y HN 0.567 nan 8.280 nan 0.000 0.456 52 Y N 2.901 123.259 120.300 0.097 0.000 2.465 52 Y HA 0.300 4.848 4.550 -0.004 0.000 0.331 52 Y C -0.438 175.502 175.900 0.067 0.000 1.102 52 Y CA -0.578 57.532 58.100 0.016 0.000 1.358 52 Y CB 0.815 39.258 38.460 -0.028 0.000 1.213 52 Y HN 0.690 nan 8.280 nan 0.000 0.525 53 Q N 7.112 126.826 119.800 -0.144 0.000 2.506 53 Q HA 0.283 4.621 4.340 -0.004 0.000 0.242 53 Q C 0.844 176.555 176.000 -0.481 0.000 1.060 53 Q CA -0.433 55.231 55.803 -0.233 0.000 0.826 53 Q CB 0.985 29.655 28.738 -0.113 0.000 1.169 53 Q HN 0.771 nan 8.270 nan 0.000 0.521 54 R N 1.107 121.131 120.500 -0.793 0.000 2.120 54 R HA -0.211 4.126 4.340 -0.004 0.000 0.234 54 R C 2.193 178.261 176.300 -0.387 0.000 1.123 54 R CA 1.442 57.019 56.100 -0.871 0.000 0.975 54 R CB -0.006 29.503 30.300 -1.319 0.000 0.866 54 R HN 0.590 nan 8.270 nan 0.000 0.446 55 Q N 1.431 121.078 119.800 -0.256 0.000 2.234 55 Q HA -0.171 4.166 4.340 -0.004 0.000 0.206 55 Q C 1.631 177.590 176.000 -0.068 0.000 0.980 55 Q CA 1.609 57.344 55.803 -0.113 0.000 0.869 55 Q CB -0.172 28.518 28.738 -0.081 0.000 0.912 55 Q HN 0.461 nan 8.270 nan 0.000 0.436 56 L N 0.805 121.977 121.223 -0.086 0.000 2.558 56 L HA 0.195 4.532 4.340 -0.004 0.000 0.225 56 L C 1.083 177.946 176.870 -0.011 0.000 1.128 56 L CA -0.096 54.718 54.840 -0.042 0.000 0.868 56 L CB 0.249 42.279 42.059 -0.047 0.000 1.006 56 L HN -0.008 nan 8.230 nan 0.000 0.454 57 S N -0.184 115.508 115.700 -0.013 0.000 2.410 57 S HA 0.126 4.594 4.470 -0.004 0.000 0.304 57 S C 1.294 175.949 174.600 0.093 0.000 1.095 57 S CA -0.348 57.890 58.200 0.064 0.000 1.089 57 S CB 1.036 64.305 63.200 0.115 0.000 0.968 57 S HN 0.343 nan 8.310 nan 0.000 0.480 58 S N 3.159 118.908 115.700 0.082 0.000 2.447 58 S HA -0.097 4.370 4.470 -0.004 0.000 0.233 58 S C 1.413 176.070 174.600 0.095 0.000 1.006 58 S CA 1.240 59.485 58.200 0.076 0.000 0.957 58 S CB -0.634 62.599 63.200 0.054 0.000 0.773 58 S HN 0.802 nan 8.310 nan 0.000 0.507 59 T N -2.337 112.290 114.554 0.122 0.000 3.086 59 T HA 0.229 4.577 4.350 -0.004 0.000 0.250 59 T C 0.205 175.001 174.700 0.160 0.000 1.074 59 T CA -0.561 61.611 62.100 0.119 0.000 0.988 59 T CB -0.671 68.263 68.868 0.109 0.000 0.988 59 T HN 0.416 nan 8.240 nan 0.000 0.530 60 Y N 3.430 123.775 120.300 0.076 0.000 2.544 60 Y HA 0.355 4.902 4.550 -0.004 0.000 0.330 60 Y C 0.183 176.120 175.900 0.062 0.000 1.136 60 Y CA -1.055 57.097 58.100 0.086 0.000 1.417 60 Y CB 0.320 38.811 38.460 0.051 0.000 1.229 60 Y HN 0.059 nan 8.280 nan 0.000 0.532 61 R N 4.747 124.904 120.500 -0.572 0.000 2.393 61 R HA 0.197 4.534 4.340 -0.004 0.000 0.315 61 R C -1.351 174.441 176.300 -0.846 0.000 0.952 61 R CA -1.045 54.746 56.100 -0.516 0.000 0.842 61 R CB 1.125 31.295 30.300 -0.217 0.000 1.163 61 R HN 0.616 nan 8.270 nan 0.000 0.450 62 D N 3.164 123.200 120.400 -0.607 0.000 2.308 62 D HA 0.074 4.711 4.640 -0.004 0.000 0.251 62 D C 0.599 176.814 176.300 -0.142 0.000 1.127 62 D CA -0.224 53.567 54.000 -0.349 0.000 0.876 62 D CB 1.207 41.996 40.800 -0.018 0.000 1.176 62 D HN 0.482 nan 8.370 nan 0.000 0.446 63 L N 3.407 124.592 121.223 -0.064 0.000 2.591 63 L HA 0.189 4.527 4.340 -0.004 0.000 0.228 63 L C 0.735 177.617 176.870 0.020 0.000 1.133 63 L CA -0.106 54.727 54.840 -0.011 0.000 0.880 63 L CB -0.186 41.884 42.059 0.019 0.000 1.033 63 L HN 0.482 nan 8.230 nan 0.000 0.450 64 R N 1.054 121.575 120.500 0.036 0.000 3.205 64 R HA -0.191 4.147 4.340 -0.004 0.000 0.249 64 R C -0.232 176.097 176.300 0.049 0.000 0.937 64 R CA 0.563 56.690 56.100 0.045 0.000 0.641 64 R CB -1.542 28.775 30.300 0.029 0.000 1.114 64 R HN 0.242 nan 8.270 nan 0.000 0.451 65 K N -0.249 120.191 120.400 0.066 0.000 2.575 65 K HA 0.297 4.614 4.320 -0.004 0.000 0.255 65 K C -0.060 176.593 176.600 0.088 0.000 0.953 65 K CA 0.025 56.351 56.287 0.066 0.000 0.840 65 K CB 1.562 34.097 32.500 0.059 0.000 1.303 65 K HN 0.234 nan 8.250 nan 0.000 0.438 66 G N 1.321 110.171 108.800 0.084 0.000 2.606 66 G HA2 0.485 4.442 3.960 -0.004 0.000 0.252 66 G HA3 0.485 4.442 3.960 -0.004 0.000 0.252 66 G C -1.053 173.918 174.900 0.118 0.000 1.206 66 G CA -0.350 44.814 45.100 0.107 0.000 0.861 66 G HN 0.378 nan 8.290 nan 0.000 0.561 67 V N 0.537 120.549 119.914 0.163 0.000 2.969 67 V HA 0.713 4.830 4.120 -0.004 0.000 0.304 67 V C -2.065 174.109 176.094 0.132 0.000 1.192 67 V CA -0.929 61.462 62.300 0.150 0.000 0.962 67 V CB 1.996 33.941 31.823 0.204 0.000 1.045 67 V HN 0.862 nan 8.190 nan 0.000 0.428 68 Y N 4.694 124.861 120.300 -0.222 0.000 2.396 68 Y HA 0.752 5.300 4.550 -0.004 0.000 0.332 68 Y C -1.361 174.148 175.900 -0.652 0.000 1.034 68 Y CA -0.593 57.268 58.100 -0.399 0.000 1.057 68 Y CB 2.183 40.518 38.460 -0.209 0.000 1.220 68 Y HN 0.487 nan 8.280 nan 0.000 0.440 69 V N 8.652 127.703 119.914 -1.439 0.000 2.407 69 V HA 0.494 4.611 4.120 -0.004 0.000 0.291 69 V C -2.399 172.969 176.094 -1.209 0.000 1.018 69 V CA -1.748 59.785 62.300 -1.278 0.000 0.842 69 V CB 1.476 32.370 31.823 -1.549 0.000 0.996 69 V HN 0.625 nan 8.190 nan 0.000 0.426 70 P HA 0.572 nan 4.420 nan 0.000 0.282 70 P C -1.550 175.375 177.300 -0.626 0.000 1.259 70 P CA -0.384 62.422 63.100 -0.490 0.000 0.826 70 P CB 1.303 32.924 31.700 -0.131 0.000 1.064 71 Y N -1.773 118.460 120.300 -0.112 0.000 2.790 71 Y HA 0.368 4.916 4.550 -0.004 0.000 0.323 71 Y C 2.077 177.980 175.900 0.006 0.000 1.230 71 Y CA -0.649 57.439 58.100 -0.019 0.000 1.121 71 Y CB 0.341 38.828 38.460 0.045 0.000 1.328 71 Y HN 0.108 nan 8.280 nan 0.000 0.514 72 T N -0.572 114.099 114.554 0.195 0.000 3.023 72 T HA -0.079 4.268 4.350 -0.004 0.000 0.266 72 T C 1.287 176.053 174.700 0.110 0.000 1.093 72 T CA 1.344 63.511 62.100 0.112 0.000 1.129 72 T CB -0.118 68.795 68.868 0.075 0.000 0.899 72 T HN 0.480 nan 8.240 nan 0.000 0.491 73 Q N -0.270 119.613 119.800 0.137 0.000 2.354 73 Q HA 0.377 4.715 4.340 -0.004 0.000 0.203 73 Q C 1.161 177.232 176.000 0.118 0.000 0.933 73 Q CA 0.535 56.404 55.803 0.110 0.000 0.901 73 Q CB 0.670 29.466 28.738 0.097 0.000 1.007 73 Q HN 0.536 nan 8.270 nan 0.000 0.495 74 G N -1.456 107.433 108.800 0.148 0.000 2.512 74 G HA2 0.587 4.545 3.960 -0.004 0.000 0.181 74 G HA3 0.587 4.545 3.960 -0.004 0.000 0.181 74 G C -1.700 173.288 174.900 0.148 0.000 1.173 74 G CA -0.292 44.889 45.100 0.135 0.000 0.988 74 G HN 0.304 nan 8.290 nan 0.000 0.485 75 A N -1.300 121.576 122.820 0.094 0.000 2.540 75 A HA 0.808 5.126 4.320 -0.004 0.000 0.291 75 A C -1.855 175.645 177.584 -0.141 0.000 1.083 75 A CA 0.151 52.126 52.037 -0.105 0.000 0.650 75 A CB 0.620 19.403 19.000 -0.362 0.000 1.292 75 A HN 2.138 nan 8.150 nan 0.000 0.435 76 W N -0.638 120.381 121.300 -0.468 0.000 3.033 76 W HA 0.827 5.484 4.660 -0.004 0.000 0.336 76 W C -0.611 175.651 176.519 -0.429 0.000 1.173 76 W CA -0.612 56.474 57.345 -0.432 0.000 1.185 76 W CB 1.504 30.616 29.460 -0.580 0.000 1.425 76 W HN 1.428 nan 8.180 nan 0.000 0.536 77 A N 1.354 124.334 122.820 0.267 0.000 2.384 77 A HA 1.040 5.357 4.320 -0.004 0.000 0.312 77 A C -0.318 177.517 177.584 0.418 0.000 1.113 77 A CA -0.134 52.096 52.037 0.322 0.000 0.779 77 A CB 1.661 20.843 19.000 0.302 0.000 1.307 77 A HN 1.532 nan 8.150 nan 0.000 0.436 78 G N -0.489 108.533 108.800 0.370 0.000 2.428 78 G HA2 0.516 4.473 3.960 -0.004 0.000 0.304 78 G HA3 0.516 4.473 3.960 -0.004 0.000 0.304 78 G C -1.832 173.202 174.900 0.224 0.000 1.303 78 G CA -0.175 45.086 45.100 0.267 0.000 0.825 78 G HN 0.962 nan 8.290 nan 0.000 0.484 79 E N -0.500 119.805 120.200 0.174 0.000 2.248 79 E HA 0.661 5.009 4.350 -0.004 0.000 0.267 79 E C -0.895 175.818 176.600 0.188 0.000 0.877 79 E CA -0.663 55.836 56.400 0.165 0.000 0.759 79 E CB 1.566 31.349 29.700 0.139 0.000 1.182 79 E HN 0.493 nan 8.360 nan 0.000 0.418 80 L N 3.272 124.603 121.223 0.179 0.000 2.326 80 L HA 0.823 5.160 4.340 -0.004 0.000 0.278 80 L C 0.751 177.731 176.870 0.182 0.000 1.092 80 L CA -0.114 54.832 54.840 0.176 0.000 0.810 80 L CB 1.375 43.516 42.059 0.136 0.000 1.153 80 L HN 0.713 nan 8.230 nan 0.000 0.439 81 G N 0.391 109.309 108.800 0.198 0.000 2.645 81 G HA2 0.626 4.584 3.960 -0.004 0.000 0.292 81 G HA3 0.626 4.584 3.960 -0.004 0.000 0.292 81 G C -1.213 173.730 174.900 0.071 0.000 1.415 81 G CA -0.308 44.816 45.100 0.041 0.000 0.785 81 G HN 0.519 nan 8.290 nan 0.000 0.483 82 T N -1.754 112.767 114.554 -0.055 0.000 2.912 82 T HA 0.742 5.089 4.350 -0.004 0.000 0.288 82 T C -1.278 173.493 174.700 0.117 0.000 1.030 82 T CA -0.621 61.517 62.100 0.064 0.000 1.020 82 T CB 2.662 71.551 68.868 0.035 0.000 1.056 82 T HN 0.534 nan 8.240 nan 0.000 0.480 83 D N 0.306 120.828 120.400 0.204 0.000 2.643 83 D HA 0.355 4.992 4.640 -0.004 0.000 0.283 83 D C -0.772 175.640 176.300 0.187 0.000 1.242 83 D CA -0.738 53.404 54.000 0.237 0.000 0.863 83 D CB 1.893 42.928 40.800 0.392 0.000 1.382 83 D HN 0.653 nan 8.370 nan 0.000 0.444 84 L N 0.971 122.292 121.223 0.163 0.000 2.410 84 L HA 0.440 4.778 4.340 -0.004 0.000 0.273 84 L C -0.322 176.628 176.870 0.134 0.000 1.152 84 L CA -0.348 54.569 54.840 0.128 0.000 0.855 84 L CB 0.886 43.005 42.059 0.101 0.000 1.129 84 L HN 0.087 nan 8.230 nan 0.000 0.463 85 V N 2.209 122.200 119.914 0.129 0.000 2.668 85 V HA 0.516 4.634 4.120 -0.004 0.000 0.304 85 V C -0.315 175.840 176.094 0.102 0.000 1.071 85 V CA -0.497 61.874 62.300 0.118 0.000 0.894 85 V CB 2.027 33.941 31.823 0.152 0.000 1.008 85 V HN 0.925 nan 8.190 nan 0.000 0.425 86 S N 4.391 120.120 115.700 0.048 0.000 2.661 86 S HA 0.857 5.325 4.470 -0.004 0.000 0.285 86 S C -1.113 173.483 174.600 -0.007 0.000 1.138 86 S CA -0.854 57.370 58.200 0.040 0.000 0.855 86 S CB 2.275 65.491 63.200 0.027 0.000 1.136 86 S HN 0.508 nan 8.310 nan 0.000 0.484 87 I N 2.081 122.651 120.570 -0.000 0.000 2.466 87 I HA 0.349 4.517 4.170 -0.004 0.000 0.279 87 I C -1.753 174.341 176.117 -0.038 0.000 1.033 87 I CA -2.460 58.830 61.300 -0.016 0.000 1.123 87 I CB 2.266 40.269 38.000 0.004 0.000 1.237 87 I HN 0.500 nan 8.210 nan 0.000 0.460 88 P HA -0.215 nan 4.420 nan 0.000 0.216 88 P C 0.703 177.761 177.300 -0.404 0.000 1.154 88 P CA 1.740 64.659 63.100 -0.301 0.000 0.865 88 P CB 0.028 31.454 31.700 -0.457 0.000 0.789 89 H N -1.461 117.637 119.070 0.048 0.000 2.488 89 H HA 0.448 5.002 4.556 -0.004 0.000 0.294 89 H C 1.281 176.652 175.328 0.071 0.000 1.088 89 H CA 0.168 56.251 56.048 0.058 0.000 1.086 89 H CB 0.230 30.025 29.762 0.055 0.000 1.569 89 H HN 0.161 nan 8.280 nan 0.000 0.548 90 G N 1.459 110.329 108.800 0.116 0.000 3.135 90 G HA2 0.308 4.266 3.960 -0.004 0.000 0.159 90 G HA3 0.308 4.266 3.960 -0.004 0.000 0.159 90 G C -2.389 172.577 174.900 0.110 0.000 1.244 90 G CA -1.273 43.900 45.100 0.121 0.000 0.965 90 G HN -0.063 nan 8.290 nan 0.000 0.599 91 P HA 0.098 nan 4.420 nan 0.000 0.272 91 P C -0.683 176.657 177.300 0.066 0.000 1.223 91 P CA -0.270 62.884 63.100 0.089 0.000 0.784 91 P CB 0.748 32.467 31.700 0.032 0.000 0.923 92 N N 1.803 120.552 118.700 0.082 0.000 3.254 92 N HA 0.213 4.950 4.740 -0.004 0.000 0.308 92 N C -0.651 174.903 175.510 0.074 0.000 1.281 92 N CA -0.218 52.870 53.050 0.063 0.000 1.212 92 N CB -0.987 37.532 38.487 0.053 0.000 1.478 92 N HN 0.212 nan 8.380 nan 0.000 0.548 93 V N -2.089 117.857 119.914 0.053 0.000 3.188 93 V HA 0.722 4.840 4.120 -0.004 0.000 0.305 93 V C -0.317 175.793 176.094 0.027 0.000 1.232 93 V CA -0.852 61.474 62.300 0.044 0.000 1.043 93 V CB 1.797 33.635 31.823 0.025 0.000 1.068 93 V HN 0.084 nan 8.190 nan 0.000 0.439 94 T N 2.121 116.689 114.554 0.023 0.000 2.861 94 T HA 0.788 5.136 4.350 -0.004 0.000 0.287 94 T C -0.406 174.303 174.700 0.014 0.000 1.003 94 T CA -0.314 61.804 62.100 0.030 0.000 0.977 94 T CB 1.515 70.404 68.868 0.035 0.000 0.996 94 T HN 1.661 nan 8.240 nan 0.000 0.448 95 V N 0.952 120.879 119.914 0.022 0.000 3.001 95 V HA 0.765 4.883 4.120 -0.004 0.000 0.314 95 V C -0.428 175.692 176.094 0.044 0.000 1.099 95 V CA -1.617 60.679 62.300 -0.006 0.000 0.989 95 V CB 1.953 33.712 31.823 -0.105 0.000 1.040 95 V HN 0.851 nan 8.190 nan 0.000 0.434 96 R N 2.046 122.566 120.500 0.033 0.000 2.196 96 R HA 0.770 5.108 4.340 -0.004 0.000 0.340 96 R C -0.248 176.096 176.300 0.074 0.000 1.043 96 R CA 0.398 56.537 56.100 0.065 0.000 0.883 96 R CB 0.633 30.960 30.300 0.045 0.000 1.078 96 R HN 1.258 nan 8.270 nan 0.000 0.462 97 A N 4.147 127.055 122.820 0.146 0.000 2.384 97 A HA 0.441 4.758 4.320 -0.004 0.000 0.312 97 A C -0.907 176.821 177.584 0.240 0.000 1.113 97 A CA -1.074 51.081 52.037 0.196 0.000 0.779 97 A CB 1.149 20.349 19.000 0.334 0.000 1.307 97 A HN 0.787 nan 8.150 nan 0.000 0.436 98 N N 0.535 119.376 118.700 0.235 0.000 2.492 98 N HA 0.279 5.016 4.740 -0.004 0.000 0.262 98 N C -0.930 174.774 175.510 0.322 0.000 1.202 98 N CA 0.532 53.721 53.050 0.232 0.000 0.926 98 N CB 1.253 39.855 38.487 0.192 0.000 1.078 98 N HN 0.658 nan 8.380 nan 0.000 0.454 99 I N 0.481 121.185 120.570 0.224 0.000 2.534 99 I HA 0.425 4.593 4.170 -0.004 0.000 0.288 99 I C -1.076 175.080 176.117 0.066 0.000 1.077 99 I CA -0.787 60.555 61.300 0.070 0.000 1.051 99 I CB 1.470 39.467 38.000 -0.005 0.000 1.234 99 I HN 0.465 nan 8.210 nan 0.000 0.425 100 A N 6.447 129.241 122.820 -0.043 0.000 2.252 100 A HA 0.800 5.118 4.320 -0.004 0.000 0.309 100 A C -0.054 177.457 177.584 -0.122 0.000 1.285 100 A CA -0.374 51.670 52.037 0.011 0.000 0.900 100 A CB 0.717 19.788 19.000 0.120 0.000 1.157 100 A HN 0.899 nan 8.150 nan 0.000 0.536 101 A N 3.757 126.586 122.820 0.016 0.000 2.347 101 A HA 0.549 4.866 4.320 -0.004 0.000 0.287 101 A C 0.037 177.584 177.584 -0.063 0.000 1.199 101 A CA -0.244 51.802 52.037 0.016 0.000 0.851 101 A CB -0.363 18.677 19.000 0.066 0.000 1.118 101 A HN 0.762 nan 8.150 nan 0.000 0.525 102 I N 3.377 123.850 120.570 -0.161 0.000 2.396 102 I HA 0.138 4.306 4.170 -0.004 0.000 0.289 102 I C 1.469 177.592 176.117 0.010 0.000 1.056 102 I CA 0.147 61.351 61.300 -0.161 0.000 1.365 102 I CB 1.370 39.175 38.000 -0.325 0.000 1.407 102 I HN 0.859 nan 8.210 nan 0.000 0.509 103 T N 0.982 115.575 114.554 0.065 0.000 2.969 103 T HA 0.279 4.626 4.350 -0.004 0.000 0.250 103 T C 0.485 175.233 174.700 0.081 0.000 1.021 103 T CA -0.061 62.069 62.100 0.050 0.000 1.003 103 T CB 0.450 69.346 68.868 0.046 0.000 1.040 103 T HN 0.445 nan 8.240 nan 0.000 0.492 104 E N 1.511 121.792 120.200 0.134 0.000 2.343 104 E HA 0.585 4.932 4.350 -0.004 0.000 0.278 104 E C -1.298 175.417 176.600 0.192 0.000 0.910 104 E CA -0.507 55.984 56.400 0.152 0.000 0.757 104 E CB 2.382 32.159 29.700 0.128 0.000 1.218 104 E HN 0.418 nan 8.360 nan 0.000 0.435 105 S N 0.463 116.287 115.700 0.208 0.000 2.579 105 S HA 0.659 5.126 4.470 -0.004 0.000 0.272 105 S C -1.372 173.340 174.600 0.186 0.000 1.141 105 S CA -0.960 57.359 58.200 0.197 0.000 0.843 105 S CB 2.475 65.782 63.200 0.178 0.000 1.122 105 S HN 0.381 nan 8.310 nan 0.000 0.468 106 D N 0.352 120.847 120.400 0.159 0.000 2.575 106 D HA 0.382 5.019 4.640 -0.004 0.000 0.250 106 D C -0.850 175.549 176.300 0.164 0.000 1.279 106 D CA -0.409 53.680 54.000 0.148 0.000 0.925 106 D CB 0.699 41.569 40.800 0.116 0.000 1.261 106 D HN 0.696 nan 8.370 nan 0.000 0.567 107 K N 2.495 123.002 120.400 0.177 0.000 3.077 107 K HA -0.243 4.074 4.320 -0.004 0.000 0.264 107 K C -0.179 176.523 176.600 0.169 0.000 1.008 107 K CA 0.416 56.805 56.287 0.170 0.000 0.740 107 K CB -1.135 31.447 32.500 0.136 0.000 1.273 107 K HN 0.461 nan 8.250 nan 0.000 0.477 108 F N 0.152 120.065 119.950 -0.062 0.000 2.387 108 F HA 0.265 4.790 4.527 -0.004 0.000 0.278 108 F C 0.657 176.316 175.800 -0.235 0.000 1.010 108 F CA 0.009 57.876 58.000 -0.222 0.000 1.236 108 F CB 0.240 39.016 39.000 -0.373 0.000 1.137 108 F HN -0.029 nan 8.300 nan 0.000 0.604 109 F N 2.170 121.971 119.950 -0.248 0.000 2.471 109 F HA 0.251 4.776 4.527 -0.004 0.000 0.353 109 F C 0.202 175.813 175.800 -0.315 0.000 1.113 109 F CA -0.174 57.492 58.000 -0.556 0.000 1.262 109 F CB 0.244 38.907 39.000 -0.561 0.000 1.146 109 F HN -0.248 nan 8.300 nan 0.000 0.578 110 I N 2.769 123.060 120.570 -0.465 0.000 2.336 110 I HA 0.094 4.261 4.170 -0.004 0.000 0.292 110 I C 0.220 175.968 176.117 -0.615 0.000 0.991 110 I CA -0.611 60.425 61.300 -0.438 0.000 1.227 110 I CB 1.178 38.934 38.000 -0.407 0.000 1.366 110 I HN 0.604 nan 8.210 nan 0.000 0.466 111 N N 5.622 123.704 118.700 -1.031 0.000 2.412 111 N HA 0.004 4.742 4.740 -0.004 0.000 0.279 111 N C 0.825 175.992 175.510 -0.573 0.000 1.287 111 N CA 0.942 53.266 53.050 -1.211 0.000 0.948 111 N CB 0.302 37.834 38.487 -1.592 0.000 1.255 111 N HN 1.048 nan 8.380 nan 0.000 0.485 112 G N 1.940 110.488 108.800 -0.419 0.000 2.163 112 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.213 112 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.213 112 G C 0.814 175.586 174.900 -0.213 0.000 0.991 112 G CA 0.303 45.257 45.100 -0.245 0.000 0.653 112 G HN 0.702 nan 8.290 nan 0.000 0.518 113 S N 0.147 115.637 115.700 -0.349 0.000 2.489 113 S HA 0.046 4.513 4.470 -0.004 0.000 0.228 113 S C 1.482 175.965 174.600 -0.195 0.000 0.995 113 S CA 1.301 59.310 58.200 -0.318 0.000 0.934 113 S CB -0.152 62.600 63.200 -0.748 0.000 0.771 113 S HN 1.431 nan 8.310 nan 0.000 0.522 114 N N 0.615 119.158 118.700 -0.261 0.000 2.900 114 N HA -0.133 4.605 4.740 -0.004 0.000 0.240 114 N C -0.225 175.020 175.510 -0.442 0.000 0.953 114 N CA 1.629 54.550 53.050 -0.216 0.000 0.950 114 N CB -1.842 36.615 38.487 -0.049 0.000 1.102 114 N HN 0.904 nan 8.380 nan 0.000 0.593 115 W N -0.111 120.950 121.300 -0.398 0.000 2.436 115 W HA 0.633 5.290 4.660 -0.004 0.000 0.347 115 W C 0.270 176.668 176.519 -0.202 0.000 1.136 115 W CA -0.448 56.672 57.345 -0.374 0.000 1.286 115 W CB 0.345 29.684 29.460 -0.202 0.000 1.253 115 W HN 0.036 nan 8.180 nan 0.000 0.617 116 E N 0.898 121.243 120.200 0.241 0.000 2.676 116 E HA 0.348 4.696 4.350 -0.004 0.000 0.225 116 E C 0.427 177.215 176.600 0.313 0.000 0.944 116 E CA -0.101 56.324 56.400 0.041 0.000 1.156 116 E CB 1.435 31.086 29.700 -0.083 0.000 1.117 116 E HN 0.663 nan 8.360 nan 0.000 0.523 117 G N 0.499 109.606 108.800 0.512 0.000 2.488 117 G HA2 0.569 4.527 3.960 -0.004 0.000 0.301 117 G HA3 0.569 4.527 3.960 -0.004 0.000 0.301 117 G C -1.961 173.063 174.900 0.205 0.000 1.339 117 G CA -0.697 44.620 45.100 0.361 0.000 0.803 117 G HN 0.047 nan 8.290 nan 0.000 0.482 118 I N -0.466 120.185 120.570 0.136 0.000 2.686 118 I HA 0.704 4.872 4.170 -0.004 0.000 0.295 118 I C -1.704 174.527 176.117 0.189 0.000 1.114 118 I CA -1.261 60.080 61.300 0.068 0.000 1.038 118 I CB 2.193 40.300 38.000 0.177 0.000 1.238 118 I HN 0.546 nan 8.210 nan 0.000 0.420 119 L N 7.726 129.015 121.223 0.110 0.000 2.324 119 L HA 0.702 5.040 4.340 -0.004 0.000 0.274 119 L C -0.263 176.639 176.870 0.055 0.000 1.012 119 L CA -0.027 54.880 54.840 0.111 0.000 0.859 119 L CB 1.121 43.120 42.059 -0.100 0.000 1.224 119 L HN 0.611 nan 8.230 nan 0.000 0.429 120 G N 4.966 113.843 108.800 0.130 0.000 2.351 120 G HA2 0.410 4.368 3.960 -0.004 0.000 0.287 120 G HA3 0.410 4.368 3.960 -0.004 0.000 0.287 120 G C 0.354 175.282 174.900 0.046 0.000 1.159 120 G CA -0.392 44.765 45.100 0.096 0.000 0.929 120 G HN 0.748 nan 8.290 nan 0.000 0.435 121 L N 1.988 123.199 121.223 -0.019 0.000 2.664 121 L HA 0.252 4.589 4.340 -0.004 0.000 0.233 121 L C 2.018 178.864 176.870 -0.041 0.000 1.113 121 L CA -0.088 54.694 54.840 -0.096 0.000 0.896 121 L CB 0.040 41.887 42.059 -0.353 0.000 1.163 121 L HN 0.606 nan 8.230 nan 0.000 0.497 122 A N -0.468 122.313 122.820 -0.065 0.000 2.251 122 A HA 0.244 4.562 4.320 -0.004 0.000 0.277 122 A C -0.573 176.807 177.584 -0.340 0.000 1.313 122 A CA 0.222 52.036 52.037 -0.371 0.000 0.813 122 A CB -0.067 18.776 19.000 -0.261 0.000 1.210 122 A HN 0.115 nan 8.150 nan 0.000 0.509 123 Y N -2.601 117.585 120.300 -0.190 0.000 2.519 123 Y HA 0.476 5.024 4.550 -0.003 0.000 0.324 123 Y C 1.549 177.426 175.900 -0.038 0.000 1.214 123 Y CA 0.046 58.100 58.100 -0.077 0.000 1.260 123 Y CB 1.275 39.696 38.460 -0.066 0.000 1.311 123 Y HN 0.629 nan 8.280 nan 0.000 0.505 124 A N 0.361 123.293 122.820 0.186 0.000 2.019 124 A HA -0.214 4.103 4.320 -0.004 0.000 0.219 124 A C 1.973 179.601 177.584 0.073 0.000 1.164 124 A CA 1.845 53.945 52.037 0.105 0.000 0.644 124 A CB -0.817 18.243 19.000 0.099 0.000 0.805 124 A HN 0.975 nan 8.150 nan 0.000 0.449 125 E N 0.468 120.720 120.200 0.086 0.000 2.086 125 E HA -0.238 4.110 4.350 -0.004 0.000 0.200 125 E C 1.603 178.230 176.600 0.045 0.000 1.012 125 E CA 1.996 58.437 56.400 0.068 0.000 0.812 125 E CB -0.387 29.373 29.700 0.099 0.000 0.743 125 E HN 0.822 nan 8.360 nan 0.000 0.453 126 I N -2.034 118.531 120.570 -0.008 0.000 3.812 126 I HA 0.357 4.524 4.170 -0.004 0.000 0.320 126 I C 0.601 176.679 176.117 -0.065 0.000 1.276 126 I CA -0.351 60.893 61.300 -0.094 0.000 1.164 126 I CB 0.159 37.937 38.000 -0.371 0.000 1.009 126 I HN -0.005 nan 8.210 nan 0.000 0.431 127 A N 2.058 124.870 122.820 -0.013 0.000 2.407 127 A HA 0.533 4.851 4.320 -0.004 0.000 0.248 127 A C 0.202 177.786 177.584 0.000 0.000 1.082 127 A CA -0.359 51.683 52.037 0.009 0.000 0.785 127 A CB 0.380 19.410 19.000 0.049 0.000 1.020 127 A HN 0.358 nan 8.150 nan 0.000 0.489 128 R N 1.692 122.189 120.500 -0.004 0.000 2.540 128 R HA 0.339 4.677 4.340 -0.004 0.000 0.287 128 R C -2.199 174.119 176.300 0.030 0.000 0.980 128 R CA -1.982 54.107 56.100 -0.018 0.000 0.966 128 R CB 0.710 30.953 30.300 -0.095 0.000 1.106 128 R HN 0.428 nan 8.270 nan 0.000 0.480 129 P HA -0.110 nan 4.420 nan 0.000 0.222 129 P C -0.584 176.722 177.300 0.010 0.000 1.147 129 P CA 1.261 64.369 63.100 0.014 0.000 0.790 129 P CB 0.292 32.008 31.700 0.026 0.000 0.780 130 D N -3.680 116.732 120.400 0.020 0.000 2.779 130 D HA 0.050 4.687 4.640 -0.004 0.000 0.331 130 D C -0.335 175.981 176.300 0.027 0.000 1.331 130 D CA -0.637 53.373 54.000 0.018 0.000 0.866 130 D CB -0.471 40.338 40.800 0.015 0.000 1.409 130 D HN -0.248 nan 8.370 nan 0.000 0.486 131 D N -0.898 119.517 120.400 0.026 0.000 2.378 131 D HA -0.086 4.551 4.640 -0.004 0.000 0.227 131 D C 1.323 177.645 176.300 0.038 0.000 1.012 131 D CA 1.015 55.035 54.000 0.034 0.000 0.905 131 D CB -0.357 40.461 40.800 0.029 0.000 0.895 131 D HN 0.295 nan 8.370 nan 0.000 0.532 132 S N -0.676 115.045 115.700 0.034 0.000 2.522 132 S HA -0.025 4.442 4.470 -0.004 0.000 0.227 132 S C 0.775 175.403 174.600 0.045 0.000 0.986 132 S CA -0.515 57.706 58.200 0.035 0.000 0.929 132 S CB -0.486 62.731 63.200 0.028 0.000 0.769 132 S HN 0.233 nan 8.310 nan 0.000 0.529 133 L N 2.935 124.190 121.223 0.055 0.000 2.295 133 L HA 0.397 4.734 4.340 -0.004 0.000 0.288 133 L C 0.098 177.017 176.870 0.082 0.000 1.079 133 L CA -0.183 54.700 54.840 0.071 0.000 0.830 133 L CB 0.528 42.636 42.059 0.083 0.000 1.200 133 L HN 0.236 nan 8.230 nan 0.000 0.438 134 E N 6.577 126.824 120.200 0.078 0.000 2.351 134 E HA 0.142 4.489 4.350 -0.004 0.000 0.266 134 E C -2.174 174.487 176.600 0.102 0.000 1.031 134 E CA -1.592 54.854 56.400 0.077 0.000 0.911 134 E CB 0.649 30.381 29.700 0.053 0.000 0.986 134 E HN 0.414 nan 8.360 nan 0.000 0.446 135 P HA -0.037 nan 4.420 nan 0.000 0.272 135 P C 0.095 177.475 177.300 0.133 0.000 1.223 135 P CA -0.189 62.997 63.100 0.143 0.000 0.784 135 P CB 0.393 32.164 31.700 0.118 0.000 0.923 136 F N 2.126 122.099 119.950 0.039 0.000 2.063 136 F HA -0.290 4.235 4.527 -0.004 0.000 0.298 136 F C 1.898 177.660 175.800 -0.064 0.000 1.105 136 F CA 1.754 59.716 58.000 -0.064 0.000 1.215 136 F CB -0.826 38.034 39.000 -0.232 0.000 0.972 136 F HN 0.234 nan 8.300 nan 0.000 0.483 137 F N 0.995 120.806 119.950 -0.232 0.000 2.234 137 F HA -0.120 4.404 4.527 -0.004 0.000 0.299 137 F C 2.020 177.683 175.800 -0.227 0.000 1.087 137 F CA 1.870 59.688 58.000 -0.303 0.000 1.340 137 F CB -0.534 38.376 39.000 -0.149 0.000 1.031 137 F HN -0.014 nan 8.300 nan 0.000 0.500 138 D N -0.847 119.570 120.400 0.028 0.000 2.117 138 D HA -0.166 4.471 4.640 -0.004 0.000 0.197 138 D C 2.402 178.638 176.300 -0.108 0.000 0.987 138 D CA 1.575 55.584 54.000 0.015 0.000 0.829 138 D CB -0.332 40.510 40.800 0.071 0.000 0.961 138 D HN 0.119 nan 8.370 nan 0.000 0.460 139 S N 0.186 115.777 115.700 -0.183 0.000 2.359 139 S HA -0.146 4.322 4.470 -0.004 0.000 0.224 139 S C 1.811 176.214 174.600 -0.328 0.000 1.035 139 S CA 0.538 58.606 58.200 -0.220 0.000 1.018 139 S CB -0.378 62.694 63.200 -0.214 0.000 0.876 139 S HN 0.198 nan 8.310 nan 0.000 0.448 140 L N 1.896 122.769 121.223 -0.583 0.000 2.012 140 L HA -0.067 4.271 4.340 -0.004 0.000 0.210 140 L C 2.145 178.744 176.870 -0.452 0.000 1.073 140 L CA 1.666 56.117 54.840 -0.648 0.000 0.748 140 L CB -0.635 40.781 42.059 -1.072 0.000 0.891 140 L HN 0.147 nan 8.230 nan 0.000 0.431 141 V N -0.470 119.200 119.914 -0.406 0.000 2.427 141 V HA -0.230 3.887 4.120 -0.004 0.000 0.248 141 V C 2.598 178.617 176.094 -0.125 0.000 1.051 141 V CA 1.841 64.008 62.300 -0.221 0.000 1.048 141 V CB -0.642 31.128 31.823 -0.088 0.000 0.666 141 V HN 0.475 nan 8.190 nan 0.000 0.456 142 K N 0.362 120.692 120.400 -0.116 0.000 2.057 142 K HA -0.146 4.172 4.320 -0.004 0.000 0.206 142 K C 2.098 178.660 176.600 -0.064 0.000 1.050 142 K CA 1.603 57.850 56.287 -0.067 0.000 0.935 142 K CB -0.161 32.307 32.500 -0.055 0.000 0.715 142 K HN 0.476 nan 8.250 nan 0.000 0.439 143 Q N -0.446 119.297 119.800 -0.095 0.000 2.408 143 Q HA 0.064 4.402 4.340 -0.004 0.000 0.205 143 Q C 0.013 175.984 176.000 -0.047 0.000 0.919 143 Q CA 0.806 56.569 55.803 -0.067 0.000 0.932 143 Q CB 0.864 29.554 28.738 -0.080 0.000 1.058 143 Q HN 0.455 nan 8.270 nan 0.000 0.517 144 T N -3.510 111.001 114.554 -0.071 0.000 2.831 144 T HA 0.126 4.473 4.350 -0.004 0.000 0.287 144 T C 0.698 175.389 174.700 -0.015 0.000 1.070 144 T CA -0.737 61.351 62.100 -0.020 0.000 1.010 144 T CB 0.951 69.766 68.868 -0.089 0.000 1.264 144 T HN 0.215 nan 8.240 nan 0.000 0.532 145 H N -0.205 118.843 119.070 -0.037 0.000 2.551 145 H HA 0.192 4.746 4.556 -0.004 0.000 0.266 145 H C 0.356 175.682 175.328 -0.003 0.000 0.977 145 H CA 0.042 56.081 56.048 -0.015 0.000 1.163 145 H CB -0.913 28.846 29.762 -0.006 0.000 1.381 145 H HN 0.310 nan 8.280 nan 0.000 0.581 146 V N 4.731 124.240 119.914 -0.674 0.000 2.506 146 V HA -0.009 4.108 4.120 -0.004 0.000 0.296 146 V C -1.824 174.182 176.094 -0.147 0.000 1.004 146 V CA -0.717 61.314 62.300 -0.449 0.000 1.150 146 V CB 0.163 31.738 31.823 -0.414 0.000 0.911 146 V HN 0.286 nan 8.190 nan 0.000 0.476 147 P HA 0.000 nan 4.420 nan 0.000 0.265 147 P C 0.105 177.493 177.300 0.146 0.000 1.187 147 P CA -0.091 63.054 63.100 0.076 0.000 0.766 147 P CB 0.263 32.032 31.700 0.115 0.000 0.820 148 N N 3.210 122.016 118.700 0.177 0.000 3.027 148 N HA 0.134 4.872 4.740 -0.004 0.000 0.309 148 N C -1.000 174.694 175.510 0.308 0.000 1.222 148 N CA 0.435 53.675 53.050 0.317 0.000 1.187 148 N CB -1.182 37.442 38.487 0.229 0.000 1.458 148 N HN 0.330 nan 8.380 nan 0.000 0.535 149 L N 2.203 123.652 121.223 0.377 0.000 2.592 149 L HA 0.508 4.846 4.340 -0.004 0.000 0.258 149 L C -1.648 175.392 176.870 0.284 0.000 0.926 149 L CA -0.917 54.026 54.840 0.173 0.000 0.885 149 L CB 0.909 43.009 42.059 0.068 0.000 1.380 149 L HN 0.149 nan 8.230 nan 0.000 0.415 150 F N 1.548 121.445 119.950 -0.089 0.000 2.620 150 F HA 0.941 5.466 4.527 -0.004 0.000 0.320 150 F C -0.759 174.977 175.800 -0.106 0.000 1.069 150 F CA -0.822 57.123 58.000 -0.092 0.000 0.953 150 F CB 1.758 40.661 39.000 -0.161 0.000 1.322 150 F HN 0.375 nan 8.300 nan 0.000 0.479 151 S N 1.519 117.228 115.700 0.014 0.000 2.548 151 S HA 0.839 5.307 4.470 -0.004 0.000 0.286 151 S C -1.454 173.166 174.600 0.032 0.000 1.098 151 S CA -0.844 57.251 58.200 -0.176 0.000 0.930 151 S CB 1.876 64.839 63.200 -0.396 0.000 1.070 151 S HN 0.821 nan 8.310 nan 0.000 0.480 152 L N 1.793 122.997 121.223 -0.032 0.000 2.376 152 L HA 0.538 4.876 4.340 -0.004 0.000 0.275 152 L C -0.449 176.505 176.870 0.139 0.000 0.987 152 L CA -0.350 54.536 54.840 0.078 0.000 0.828 152 L CB 1.994 44.104 42.059 0.085 0.000 1.249 152 L HN 0.727 nan 8.230 nan 0.000 0.409 153 Q N 4.831 124.743 119.800 0.186 0.000 2.394 153 Q HA 0.486 4.823 4.340 -0.004 0.000 0.259 153 Q C -1.509 174.462 176.000 -0.048 0.000 1.021 153 Q CA -0.563 55.333 55.803 0.156 0.000 0.805 153 Q CB 1.423 30.242 28.738 0.135 0.000 1.226 153 Q HN 0.602 nan 8.270 nan 0.000 0.476 154 L N 3.816 124.952 121.223 -0.145 0.000 2.262 154 L HA 0.448 4.785 4.340 -0.004 0.000 0.288 154 L C -0.643 176.141 176.870 -0.142 0.000 1.035 154 L CA -0.808 53.784 54.840 -0.413 0.000 0.820 154 L CB 1.200 42.843 42.059 -0.693 0.000 1.204 154 L HN 0.647 nan 8.230 nan 0.000 0.424 155 c N 3.555 122.153 118.600 -0.004 0.000 2.176 155 c HA 0.433 5.000 4.570 -0.004 0.000 0.329 155 c C 1.401 175.596 174.090 0.176 0.000 1.113 155 c CA -1.030 55.351 56.329 0.085 0.000 1.562 155 c CB -0.379 42.170 42.510 0.064 0.000 2.040 155 c HN 0.952 nan 8.230 nan 0.000 0.460 156 G N 2.250 111.139 108.800 0.148 0.000 2.744 156 G HA2 0.442 4.400 3.960 -0.004 0.000 0.257 156 G HA3 0.442 4.400 3.960 -0.004 0.000 0.257 156 G C 0.321 175.267 174.900 0.077 0.000 1.244 156 G CA 0.266 45.452 45.100 0.142 0.000 0.916 156 G HN 1.028 nan 8.290 nan 0.000 0.564 170 V N 1.653 121.518 119.914 -0.082 0.000 3.181 170 V HA 1.145 5.263 4.120 -0.004 0.000 0.314 170 V C 0.557 176.646 176.094 -0.008 0.000 1.173 170 V CA 0.065 62.340 62.300 -0.042 0.000 1.052 170 V CB 1.271 33.041 31.823 -0.089 0.000 1.123 170 V HN 1.105 nan 8.190 nan 0.000 0.454 171 G N -1.961 106.921 108.800 0.135 0.000 2.634 171 G HA2 0.918 4.876 3.960 -0.004 0.000 0.309 171 G HA3 0.918 4.876 3.960 -0.004 0.000 0.309 171 G C -0.272 174.726 174.900 0.163 0.000 1.299 171 G CA 0.047 45.219 45.100 0.121 0.000 0.798 171 G HN 2.225 nan 8.290 nan 0.000 0.490 172 G N -1.697 107.140 108.800 0.061 0.000 2.340 172 G HA2 0.522 4.480 3.960 -0.004 0.000 0.282 172 G HA3 0.522 4.480 3.960 -0.004 0.000 0.282 172 G C -1.097 173.809 174.900 0.009 0.000 1.312 172 G CA 0.351 45.461 45.100 0.015 0.000 0.942 172 G HN 1.505 nan 8.290 nan 0.000 0.495 173 S N -0.249 115.459 115.700 0.012 0.000 2.538 173 S HA 0.701 5.169 4.470 -0.004 0.000 0.288 173 S C -0.382 174.259 174.600 0.070 0.000 1.108 173 S CA -0.443 57.783 58.200 0.043 0.000 0.971 173 S CB 1.684 64.912 63.200 0.048 0.000 1.041 173 S HN 0.800 nan 8.310 nan 0.000 0.483 174 M N 4.787 124.431 119.600 0.073 0.000 2.072 174 M HA 0.479 4.957 4.480 -0.004 0.000 0.331 174 M C -1.738 174.627 176.300 0.109 0.000 1.004 174 M CA -0.687 54.670 55.300 0.095 0.000 0.952 174 M CB 0.219 32.855 32.600 0.059 0.000 1.511 174 M HN 0.435 nan 8.290 nan 0.000 0.422 175 I N 6.680 127.314 120.570 0.107 0.000 2.315 175 I HA 0.364 4.532 4.170 -0.004 0.000 0.291 175 I C -0.275 175.871 176.117 0.048 0.000 1.006 175 I CA -0.511 60.803 61.300 0.023 0.000 1.265 175 I CB 0.800 38.725 38.000 -0.125 0.000 1.387 175 I HN 0.721 nan 8.210 nan 0.000 0.475 176 I N 4.791 125.420 120.570 0.098 0.000 2.362 176 I HA 0.472 4.640 4.170 -0.004 0.000 0.289 176 I C 0.974 177.196 176.117 0.176 0.000 0.994 176 I CA -0.127 61.302 61.300 0.215 0.000 1.158 176 I CB 1.669 39.802 38.000 0.221 0.000 1.315 176 I HN 0.852 nan 8.210 nan 0.000 0.451 177 G N 3.825 112.747 108.800 0.204 0.000 2.157 177 G HA2 -0.058 3.899 3.960 -0.004 0.000 0.239 177 G HA3 -0.058 3.899 3.960 -0.004 0.000 0.239 177 G C 0.244 175.206 174.900 0.103 0.000 0.982 177 G CA -0.118 45.091 45.100 0.181 0.000 0.650 177 G HN 1.227 nan 8.290 nan 0.000 0.527 178 G N -1.285 107.391 108.800 -0.207 0.000 2.392 178 G HA2 0.572 4.529 3.960 -0.004 0.000 0.260 178 G HA3 0.572 4.529 3.960 -0.004 0.000 0.260 178 G C -1.710 172.905 174.900 -0.475 0.000 1.226 178 G CA -0.158 44.735 45.100 -0.345 0.000 0.913 178 G HN 0.870 nan 8.290 nan 0.000 0.483 179 I N 0.876 121.194 120.570 -0.419 0.000 2.582 179 I HA 0.391 4.558 4.170 -0.004 0.000 0.292 179 I C -1.507 174.478 176.117 -0.220 0.000 1.066 179 I CA -0.622 60.585 61.300 -0.155 0.000 1.053 179 I CB 2.454 40.460 38.000 0.011 0.000 1.241 179 I HN 0.418 nan 8.210 nan 0.000 0.421 180 D N 4.853 125.208 120.400 -0.075 0.000 2.303 180 D HA 0.230 4.867 4.640 -0.004 0.000 0.236 180 D C 0.577 176.783 176.300 -0.158 0.000 1.068 180 D CA -0.245 53.671 54.000 -0.139 0.000 0.830 180 D CB 1.049 41.822 40.800 -0.045 0.000 1.109 180 D HN 0.509 nan 8.370 nan 0.000 0.496 181 H N 1.631 120.724 119.070 0.038 0.000 2.547 181 H HA -0.048 4.506 4.556 -0.004 0.000 0.272 181 H C 1.785 176.893 175.328 -0.367 0.000 0.989 181 H CA 0.694 56.638 56.048 -0.173 0.000 1.214 181 H CB 0.176 29.864 29.762 -0.123 0.000 1.389 181 H HN 0.377 nan 8.280 nan 0.000 0.577 182 S N 0.470 116.089 115.700 -0.135 0.000 2.561 182 S HA 0.034 4.501 4.470 -0.004 0.000 0.225 182 S C 1.796 176.278 174.600 -0.197 0.000 0.977 182 S CA -0.003 58.108 58.200 -0.148 0.000 0.926 182 S CB -0.383 62.770 63.200 -0.077 0.000 0.769 182 S HN 0.287 nan 8.310 nan 0.000 0.533 183 L N 0.067 121.110 121.223 -0.301 0.000 2.509 183 L HA 0.289 4.626 4.340 -0.004 0.000 0.222 183 L C 0.713 177.451 176.870 -0.220 0.000 1.123 183 L CA 0.061 54.671 54.840 -0.384 0.000 0.856 183 L CB -0.377 41.183 42.059 -0.831 0.000 0.985 183 L HN 0.603 nan 8.230 nan 0.000 0.456 184 Y N -1.792 118.365 120.300 -0.238 0.000 2.677 184 Y HA 0.701 5.248 4.550 -0.004 0.000 0.334 184 Y C -0.397 175.514 175.900 0.019 0.000 1.154 184 Y CA -1.442 56.636 58.100 -0.037 0.000 1.070 184 Y CB 1.045 39.562 38.460 0.096 0.000 1.294 184 Y HN -0.119 nan 8.280 nan 0.000 0.475 185 T N -1.302 113.362 114.554 0.184 0.000 2.906 185 T HA 0.753 5.100 4.350 -0.004 0.000 0.295 185 T C 0.247 175.090 174.700 0.240 0.000 1.075 185 T CA -0.322 61.825 62.100 0.078 0.000 1.005 185 T CB 1.069 69.971 68.868 0.057 0.000 1.136 185 T HN 2.283 nan 8.240 nan 0.000 0.498 186 G N 1.518 110.409 108.800 0.152 0.000 2.645 186 G HA2 -0.068 3.890 3.960 -0.004 0.000 0.239 186 G HA3 -0.068 3.890 3.960 -0.004 0.000 0.239 186 G C -0.173 174.872 174.900 0.241 0.000 1.331 186 G CA -0.317 44.888 45.100 0.175 0.000 0.890 186 G HN 1.280 nan 8.290 nan 0.000 0.572 187 S N -0.551 115.252 115.700 0.171 0.000 2.610 187 S HA 0.593 5.061 4.470 -0.004 0.000 0.273 187 S C 0.579 175.150 174.600 -0.049 0.000 1.274 187 S CA -0.475 57.739 58.200 0.023 0.000 1.023 187 S CB 1.258 64.358 63.200 -0.167 0.000 0.962 187 S HN 0.633 nan 8.310 nan 0.000 0.523 188 L N 2.018 123.085 121.223 -0.260 0.000 2.305 188 L HA 0.354 4.692 4.340 -0.004 0.000 0.281 188 L C -0.941 175.522 176.870 -0.679 0.000 1.085 188 L CA -0.190 54.369 54.840 -0.469 0.000 0.813 188 L CB 0.500 42.205 42.059 -0.589 0.000 1.157 188 L HN 0.646 nan 8.230 nan 0.000 0.436 189 W N 2.629 123.487 121.300 -0.736 0.000 2.573 189 W HA 0.466 5.123 4.660 -0.005 0.000 0.326 189 W C -0.712 175.156 176.519 -1.085 0.000 1.049 189 W CA -0.235 56.523 57.345 -0.980 0.000 1.220 189 W CB 1.078 29.581 29.460 -1.594 0.000 1.373 189 W HN 0.203 nan 8.180 nan 0.000 0.507 190 Y N 1.393 121.526 120.300 -0.280 0.000 2.387 190 Y HA 0.556 5.103 4.550 -0.004 0.000 0.336 190 Y C 0.527 176.609 175.900 0.305 0.000 1.067 190 Y CA -0.863 57.230 58.100 -0.011 0.000 1.114 190 Y CB 2.134 40.558 38.460 -0.061 0.000 1.208 190 Y HN 0.154 nan 8.280 nan 0.000 0.458 191 T N 4.412 119.267 114.554 0.502 0.000 2.863 191 T HA 0.520 4.867 4.350 -0.004 0.000 0.285 191 T C -2.845 172.019 174.700 0.273 0.000 1.009 191 T CA -2.590 59.763 62.100 0.421 0.000 0.989 191 T CB 1.123 70.216 68.868 0.374 0.000 1.004 191 T HN 0.246 nan 8.240 nan 0.000 0.455 192 P HA 0.291 nan 4.420 nan 0.000 0.272 192 P C -0.561 176.843 177.300 0.173 0.000 1.223 192 P CA -0.226 62.971 63.100 0.162 0.000 0.784 192 P CB 0.351 32.130 31.700 0.130 0.000 0.923 193 I N 2.928 123.601 120.570 0.173 0.000 2.308 193 I HA 0.172 4.340 4.170 -0.004 0.000 0.293 193 I C 1.963 178.182 176.117 0.170 0.000 1.078 193 I CA -0.089 61.339 61.300 0.214 0.000 1.292 193 I CB 0.413 38.571 38.000 0.265 0.000 1.423 193 I HN 0.423 nan 8.210 nan 0.000 0.493 194 R N 5.583 126.197 120.500 0.188 0.000 2.091 194 R HA -0.028 4.310 4.340 -0.004 0.000 0.238 194 R C 0.778 177.147 176.300 0.116 0.000 1.136 194 R CA 1.392 57.584 56.100 0.153 0.000 0.959 194 R CB 0.278 30.689 30.300 0.184 0.000 0.856 194 R HN 0.594 nan 8.270 nan 0.000 0.437 195 R N 0.012 120.616 120.500 0.173 0.000 2.594 195 R HA 0.095 4.432 4.340 -0.004 0.000 0.265 195 R C -1.710 174.688 176.300 0.162 0.000 1.070 195 R CA -0.481 55.664 56.100 0.074 0.000 0.909 195 R CB 1.536 31.796 30.300 -0.067 0.000 1.243 195 R HN 0.031 nan 8.270 nan 0.000 0.455 196 E N 4.752 124.866 120.200 -0.144 0.000 1.865 196 E HA 0.103 4.451 4.350 -0.004 0.000 0.269 196 E C -0.199 176.307 176.600 -0.157 0.000 1.177 196 E CA 0.091 56.123 56.400 -0.614 0.000 0.932 196 E CB 0.311 29.273 29.700 -1.230 0.000 1.066 196 E HN 0.487 nan 8.360 nan 0.000 0.405 197 W N 2.143 123.363 121.300 -0.133 0.000 4.558 197 W HA 0.161 4.819 4.660 -0.002 0.000 0.167 197 W C -0.507 175.949 176.519 -0.104 0.000 3.435 197 W CA -0.325 56.977 57.345 -0.070 0.000 1.301 197 W CB -0.461 28.940 29.460 -0.099 0.000 2.030 197 W HN 0.080 nan 8.180 nan 0.000 0.464 198 Y N 1.207 121.204 120.300 -0.505 0.000 2.299 198 Y HA 0.240 4.787 4.550 -0.005 0.000 0.335 198 Y C 0.131 175.919 175.900 -0.187 0.000 1.287 198 Y CA -0.145 57.685 58.100 -0.451 0.000 1.424 198 Y CB 0.012 38.039 38.460 -0.722 0.000 1.326 198 Y HN -0.129 nan 8.280 nan 0.000 0.567 199 Y N 1.154 121.623 120.300 0.283 0.000 2.517 199 Y HA 0.038 4.586 4.550 -0.004 0.000 0.341 199 Y C 0.611 176.652 175.900 0.234 0.000 1.247 199 Y CA -0.058 58.239 58.100 0.327 0.000 1.774 199 Y CB -0.430 38.264 38.460 0.391 0.000 1.641 199 Y HN 0.446 nan 8.280 nan 0.000 0.457 200 E N 2.971 123.371 120.200 0.333 0.000 2.283 200 E HA 0.481 4.828 4.350 -0.004 0.000 0.278 200 E C -0.816 175.943 176.600 0.266 0.000 1.027 200 E CA -0.576 55.996 56.400 0.287 0.000 0.843 200 E CB 0.930 30.897 29.700 0.446 0.000 1.062 200 E HN 0.426 nan 8.360 nan 0.000 0.401 201 V N 1.347 121.384 119.914 0.204 0.000 3.167 201 V HA 0.593 4.711 4.120 -0.004 0.000 0.310 201 V C -0.986 175.186 176.094 0.130 0.000 1.207 201 V CA -1.033 61.366 62.300 0.164 0.000 1.059 201 V CB 1.988 33.897 31.823 0.143 0.000 1.079 201 V HN 0.510 nan 8.190 nan 0.000 0.446 202 I N 2.265 122.893 120.570 0.096 0.000 2.439 202 I HA 0.497 4.664 4.170 -0.004 0.000 0.283 202 I C -0.417 175.718 176.117 0.030 0.000 1.023 202 I CA -0.528 60.822 61.300 0.083 0.000 1.100 202 I CB 1.313 39.368 38.000 0.092 0.000 1.238 202 I HN 0.608 nan 8.210 nan 0.000 0.445 203 I N 6.569 127.160 120.570 0.035 0.000 2.371 203 I HA 0.112 4.279 4.170 -0.004 0.000 0.290 203 I C 1.305 177.477 176.117 0.092 0.000 1.028 203 I CA -0.064 61.231 61.300 -0.008 0.000 1.345 203 I CB 1.453 39.427 38.000 -0.043 0.000 1.407 203 I HN 0.505 nan 8.210 nan 0.000 0.501 204 V N 3.016 122.954 119.914 0.040 0.000 3.645 204 V HA 0.413 4.531 4.120 -0.004 0.000 0.275 204 V C 0.537 176.675 176.094 0.074 0.000 1.356 204 V CA 0.064 62.410 62.300 0.078 0.000 1.051 204 V CB -0.057 31.776 31.823 0.017 0.000 0.828 204 V HN 0.842 nan 8.190 nan 0.000 0.441 205 R N -0.373 120.099 120.500 -0.047 0.000 2.634 205 R HA 0.652 4.990 4.340 -0.004 0.000 0.263 205 R C -2.447 173.650 176.300 -0.338 0.000 1.060 205 R CA -0.381 55.617 56.100 -0.170 0.000 0.898 205 R CB 2.622 32.569 30.300 -0.587 0.000 1.253 205 R HN 0.071 nan 8.270 nan 0.000 0.461 206 V N 2.732 122.397 119.914 -0.415 0.000 2.540 206 V HA 0.474 4.592 4.120 -0.004 0.000 0.302 206 V C -0.641 175.366 176.094 -0.146 0.000 1.035 206 V CA -0.694 61.390 62.300 -0.360 0.000 0.873 206 V CB 1.845 33.313 31.823 -0.592 0.000 0.992 206 V HN 0.763 nan 8.190 nan 0.000 0.428 207 E N 4.169 124.327 120.200 -0.070 0.000 2.238 207 E HA 0.591 4.939 4.350 -0.004 0.000 0.267 207 E C -1.412 175.168 176.600 -0.033 0.000 0.887 207 E CA -0.815 55.566 56.400 -0.032 0.000 0.769 207 E CB 2.459 32.173 29.700 0.025 0.000 1.187 207 E HN 0.402 nan 8.360 nan 0.000 0.416 208 I N 3.199 123.756 120.570 -0.022 0.000 2.355 208 I HA 0.192 4.359 4.170 -0.004 0.000 0.288 208 I C 0.038 176.168 176.117 0.022 0.000 0.999 208 I CA -0.677 60.622 61.300 -0.002 0.000 1.163 208 I CB 0.723 38.716 38.000 -0.012 0.000 1.316 208 I HN 0.606 nan 8.210 nan 0.000 0.454 209 N N 5.093 123.821 118.700 0.047 0.000 2.727 209 N HA -0.215 4.523 4.740 -0.004 0.000 0.249 209 N C 1.174 176.703 175.510 0.031 0.000 1.048 209 N CA 1.385 54.467 53.050 0.053 0.000 0.714 209 N CB -0.741 37.783 38.487 0.063 0.000 0.959 209 N HN 1.122 nan 8.380 nan 0.000 0.544 210 G N -1.695 107.117 108.800 0.020 0.000 2.199 210 G HA2 -0.364 3.594 3.960 -0.004 0.000 0.254 210 G HA3 -0.364 3.594 3.960 -0.004 0.000 0.254 210 G C -0.076 174.825 174.900 0.001 0.000 0.982 210 G CA 0.656 45.764 45.100 0.013 0.000 0.632 210 G HN 0.687 nan 8.290 nan 0.000 0.529 211 Q N 1.435 121.233 119.800 -0.003 0.000 2.331 211 Q HA 0.529 4.866 4.340 -0.004 0.000 0.257 211 Q C -0.197 175.787 176.000 -0.027 0.000 0.957 211 Q CA -0.557 55.238 55.803 -0.014 0.000 0.923 211 Q CB 0.974 29.706 28.738 -0.010 0.000 1.212 211 Q HN 0.277 nan 8.270 nan 0.000 0.443 212 D N 3.237 123.613 120.400 -0.041 0.000 2.493 212 D HA -0.091 4.547 4.640 -0.004 0.000 0.240 212 D C 0.385 176.671 176.300 -0.024 0.000 1.142 212 D CA 0.118 54.086 54.000 -0.053 0.000 0.872 212 D CB 0.813 41.568 40.800 -0.076 0.000 1.173 212 D HN 0.677 nan 8.370 nan 0.000 0.467 213 L N 3.695 124.918 121.223 0.000 0.000 2.376 213 L HA 0.043 4.381 4.340 -0.004 0.000 0.219 213 L C 1.282 178.181 176.870 0.048 0.000 1.133 213 L CA 0.947 55.808 54.840 0.035 0.000 0.816 213 L CB -0.449 41.657 42.059 0.079 0.000 0.933 213 L HN 0.657 nan 8.230 nan 0.000 0.449 214 K N -1.034 119.390 120.400 0.040 0.000 3.209 214 K HA -0.231 4.087 4.320 -0.004 0.000 0.289 214 K C 0.031 176.615 176.600 -0.026 0.000 1.191 214 K CA 0.732 57.018 56.287 -0.003 0.000 0.851 214 K CB -1.716 30.771 32.500 -0.021 0.000 1.242 214 K HN 0.359 nan 8.250 nan 0.000 0.480 215 M N 0.413 119.999 119.600 -0.024 0.000 2.359 215 M HA 0.168 4.646 4.480 -0.004 0.000 0.322 215 M C 0.453 176.572 176.300 -0.303 0.000 1.166 215 M CA -0.572 54.631 55.300 -0.162 0.000 1.067 215 M CB 0.693 33.175 32.600 -0.197 0.000 1.523 215 M HN -0.022 nan 8.290 nan 0.000 0.467 216 D N 1.138 121.361 120.400 -0.295 0.000 2.417 216 D HA 0.027 4.664 4.640 -0.004 0.000 0.250 216 D C 1.059 177.080 176.300 -0.464 0.000 1.166 216 D CA -0.160 53.675 54.000 -0.276 0.000 0.881 216 D CB 1.155 41.846 40.800 -0.182 0.000 1.164 216 D HN 0.893 nan 8.370 nan 0.000 0.467 217 c N 3.762 122.149 118.600 -0.356 0.000 2.409 217 c HA -0.069 4.499 4.570 -0.004 0.000 0.284 217 c C 2.184 176.164 174.090 -0.183 0.000 1.354 217 c CA 0.113 56.253 56.329 -0.315 0.000 1.787 217 c CB -0.736 41.768 42.510 -0.010 0.000 1.900 217 c HN 0.637 nan 8.230 nan 0.000 0.520 218 K N 0.849 121.170 120.400 -0.133 0.000 2.152 218 K HA -0.119 4.198 4.320 -0.004 0.000 0.206 218 K C 2.284 178.872 176.600 -0.020 0.000 1.048 218 K CA 1.797 58.066 56.287 -0.031 0.000 0.933 218 K CB -0.095 32.390 32.500 -0.025 0.000 0.721 218 K HN 0.631 nan 8.250 nan 0.000 0.447 219 E N -0.407 119.696 120.200 -0.162 0.000 2.158 219 E HA -0.137 4.211 4.350 -0.004 0.000 0.191 219 E C 1.826 178.448 176.600 0.037 0.000 0.982 219 E CA 1.003 57.342 56.400 -0.102 0.000 0.823 219 E CB -0.099 29.482 29.700 -0.198 0.000 0.766 219 E HN 0.541 nan 8.360 nan 0.000 0.468 220 Y N 1.149 121.478 120.300 0.049 0.000 2.333 220 Y HA -0.070 4.478 4.550 -0.004 0.000 0.290 220 Y C 1.572 177.504 175.900 0.054 0.000 1.144 220 Y CA 0.405 58.528 58.100 0.038 0.000 1.228 220 Y CB 0.101 38.565 38.460 0.007 0.000 0.985 220 Y HN 0.021 nan 8.280 nan 0.000 0.542 221 N N -1.180 117.647 118.700 0.212 0.000 2.282 221 N HA -0.007 4.730 4.740 -0.004 0.000 0.240 221 N C -1.101 174.510 175.510 0.169 0.000 1.182 221 N CA -0.059 53.094 53.050 0.172 0.000 0.874 221 N CB 0.320 38.912 38.487 0.175 0.000 1.126 221 N HN 0.210 nan 8.380 nan 0.000 0.516 222 Y N 3.067 123.373 120.300 0.011 0.000 2.367 222 Y HA 0.136 4.683 4.550 -0.005 0.000 0.342 222 Y C 0.774 176.600 175.900 -0.124 0.000 0.979 222 Y CA -0.891 57.150 58.100 -0.099 0.000 1.161 222 Y CB 0.640 39.039 38.460 -0.102 0.000 1.155 222 Y HN 0.009 nan 8.280 nan 0.000 0.503 223 D N 4.218 124.169 120.400 -0.747 0.000 2.349 223 D HA 0.086 4.723 4.640 -0.004 0.000 0.214 223 D C -0.532 175.683 176.300 -0.142 0.000 1.063 223 D CA 0.046 53.565 54.000 -0.802 0.000 0.847 223 D CB 0.151 40.322 40.800 -1.049 0.000 0.933 223 D HN 0.617 nan 8.370 nan 0.000 0.513 224 K N -1.461 118.902 120.400 -0.061 0.000 2.625 224 K HA 0.470 4.787 4.320 -0.004 0.000 0.284 224 K C -1.775 174.828 176.600 0.005 0.000 0.984 224 K CA -0.753 55.573 56.287 0.066 0.000 0.865 224 K CB 1.148 33.697 32.500 0.083 0.000 1.468 224 K HN -0.177 nan 8.250 nan 0.000 0.407 225 S N 1.843 117.573 115.700 0.049 0.000 2.519 225 S HA 0.656 5.123 4.470 -0.004 0.000 0.309 225 S C -0.316 174.299 174.600 0.025 0.000 1.100 225 S CA -0.848 57.367 58.200 0.026 0.000 1.059 225 S CB 0.524 63.759 63.200 0.059 0.000 1.008 225 S HN 0.587 nan 8.310 nan 0.000 0.478 226 I N -0.759 119.805 120.570 -0.010 0.000 2.934 226 I HA 0.800 4.968 4.170 -0.004 0.000 0.306 226 I C -1.284 174.900 176.117 0.111 0.000 1.110 226 I CA -1.317 60.004 61.300 0.035 0.000 1.019 226 I CB 1.875 39.812 38.000 -0.105 0.000 1.227 226 I HN 0.263 nan 8.210 nan 0.000 0.434 227 V N 2.949 122.996 119.914 0.221 0.000 2.350 227 V HA 0.421 4.539 4.120 -0.004 0.000 0.276 227 V C -0.900 175.374 176.094 0.299 0.000 1.028 227 V CA 0.039 62.493 62.300 0.257 0.000 0.860 227 V CB 0.897 32.872 31.823 0.254 0.000 0.990 227 V HN 0.776 nan 8.190 nan 0.000 0.453 228 D N 3.057 123.585 120.400 0.212 0.000 2.358 228 D HA 0.203 4.840 4.640 -0.004 0.000 0.253 228 D C 1.053 177.437 176.300 0.139 0.000 1.288 228 D CA -0.023 54.081 54.000 0.174 0.000 0.950 228 D CB 1.907 42.778 40.800 0.119 0.000 1.197 228 D HN 0.462 nan 8.370 nan 0.000 0.550 229 S N 1.389 117.159 115.700 0.118 0.000 2.474 229 S HA -0.004 4.464 4.470 -0.004 0.000 0.235 229 S C 1.799 176.453 174.600 0.089 0.000 0.997 229 S CA 0.767 59.020 58.200 0.088 0.000 0.949 229 S CB 0.015 63.232 63.200 0.028 0.000 0.766 229 S HN 0.400 nan 8.310 nan 0.000 0.517 230 G N 0.431 109.277 108.800 0.076 0.000 2.985 230 G HA2 0.261 4.219 3.960 -0.004 0.000 0.209 230 G HA3 0.261 4.219 3.960 -0.004 0.000 0.209 230 G C 0.146 175.090 174.900 0.073 0.000 1.165 230 G CA 0.026 45.159 45.100 0.054 0.000 0.776 230 G HN 0.488 nan 8.290 nan 0.000 0.541 231 T N 0.205 114.811 114.554 0.087 0.000 2.794 231 T HA 0.366 4.713 4.350 -0.004 0.000 0.280 231 T C 1.303 176.053 174.700 0.082 0.000 0.987 231 T CA -0.343 61.803 62.100 0.076 0.000 0.993 231 T CB 1.952 70.857 68.868 0.062 0.000 0.939 231 T HN -0.048 nan 8.240 nan 0.000 0.449 232 T N 3.056 117.653 114.554 0.072 0.000 2.770 232 T HA -0.008 4.339 4.350 -0.004 0.000 0.263 232 T C 1.071 175.806 174.700 0.057 0.000 1.039 232 T CA 0.912 63.056 62.100 0.075 0.000 1.142 232 T CB -0.077 68.826 68.868 0.059 0.000 0.868 232 T HN 0.393 nan 8.240 nan 0.000 0.435 233 N N 1.233 119.951 118.700 0.030 0.000 2.445 233 N HA 0.355 5.093 4.740 -0.004 0.000 0.264 233 N C -0.771 174.743 175.510 0.006 0.000 1.227 233 N CA -0.717 52.334 53.050 0.001 0.000 0.963 233 N CB 0.412 38.883 38.487 -0.028 0.000 1.188 233 N HN 0.078 nan 8.380 nan 0.000 0.491 234 L N 1.547 122.760 121.223 -0.016 0.000 2.325 234 L HA 0.269 4.606 4.340 -0.004 0.000 0.284 234 L C -0.250 176.608 176.870 -0.020 0.000 1.089 234 L CA 0.071 54.903 54.840 -0.013 0.000 0.836 234 L CB -0.267 41.774 42.059 -0.029 0.000 1.184 234 L HN 0.360 nan 8.230 nan 0.000 0.444 235 R N 6.064 126.557 120.500 -0.012 0.000 2.346 235 R HA 0.671 5.008 4.340 -0.004 0.000 0.311 235 R C -1.177 175.127 176.300 0.007 0.000 0.983 235 R CA -0.704 55.383 56.100 -0.022 0.000 0.880 235 R CB 1.253 31.527 30.300 -0.044 0.000 1.100 235 R HN 0.607 nan 8.270 nan 0.000 0.453 236 L N 3.962 125.212 121.223 0.046 0.000 2.362 236 L HA 0.491 4.829 4.340 -0.004 0.000 0.271 236 L C -2.301 174.632 176.870 0.106 0.000 1.002 236 L CA -2.767 52.138 54.840 0.108 0.000 0.818 236 L CB 2.240 44.421 42.059 0.204 0.000 1.298 236 L HN 0.291 nan 8.230 nan 0.000 0.420 237 P HA -0.020 nan 4.420 nan 0.000 0.265 237 P C 0.276 177.674 177.300 0.162 0.000 1.187 237 P CA -0.083 63.088 63.100 0.118 0.000 0.766 237 P CB 0.706 32.502 31.700 0.161 0.000 0.820 238 K N 4.092 124.569 120.400 0.128 0.000 2.056 238 K HA -0.310 4.007 4.320 -0.004 0.000 0.225 238 K C 1.526 178.247 176.600 0.201 0.000 1.053 238 K CA 2.471 58.853 56.287 0.158 0.000 0.966 238 K CB -0.287 32.277 32.500 0.107 0.000 0.735 238 K HN 0.317 nan 8.250 nan 0.000 0.455 239 K N -0.387 120.095 120.400 0.136 0.000 2.097 239 K HA -0.098 4.219 4.320 -0.004 0.000 0.206 239 K C 2.062 178.730 176.600 0.113 0.000 1.049 239 K CA 1.537 57.881 56.287 0.096 0.000 0.933 239 K CB -0.053 32.469 32.500 0.038 0.000 0.717 239 K HN 0.037 nan 8.250 nan 0.000 0.442 240 V N 1.183 121.191 119.914 0.156 0.000 2.307 240 V HA -0.240 3.877 4.120 -0.004 0.000 0.245 240 V C 2.002 178.197 176.094 0.168 0.000 1.045 240 V CA 1.681 64.093 62.300 0.187 0.000 1.024 240 V CB -0.576 31.398 31.823 0.252 0.000 0.651 240 V HN 0.205 nan 8.190 nan 0.000 0.449 241 F N 1.354 121.344 119.950 0.067 0.000 2.091 241 F HA -0.229 4.295 4.527 -0.004 0.000 0.299 241 F C 2.384 178.219 175.800 0.058 0.000 1.103 241 F CA 2.270 60.309 58.000 0.065 0.000 1.228 241 F CB -0.310 38.733 39.000 0.070 0.000 0.984 241 F HN 0.219 nan 8.300 nan 0.000 0.477 242 E N 0.065 120.281 120.200 0.025 0.000 2.051 242 E HA -0.204 4.143 4.350 -0.004 0.000 0.192 242 E C 2.374 178.885 176.600 -0.148 0.000 0.991 242 E CA 1.126 57.473 56.400 -0.088 0.000 0.799 242 E CB -0.487 29.245 29.700 0.054 0.000 0.748 242 E HN 0.500 nan 8.360 nan 0.000 0.449 243 A N 1.214 123.992 122.820 -0.071 0.000 1.969 243 A HA -0.079 4.238 4.320 -0.004 0.000 0.218 243 A C 2.312 179.830 177.584 -0.109 0.000 1.169 243 A CA 1.593 53.589 52.037 -0.069 0.000 0.635 243 A CB -0.483 18.511 19.000 -0.010 0.000 0.810 243 A HN 0.294 nan 8.150 nan 0.000 0.445 244 A N -0.558 122.185 122.820 -0.127 0.000 1.872 244 A HA 0.064 4.381 4.320 -0.004 0.000 0.214 244 A C 2.198 179.641 177.584 -0.235 0.000 1.187 244 A CA 1.539 53.490 52.037 -0.143 0.000 0.614 244 A CB -0.946 17.995 19.000 -0.098 0.000 0.826 244 A HN 0.348 nan 8.150 nan 0.000 0.442 245 V N 0.653 120.329 119.914 -0.397 0.000 2.282 245 V HA -0.333 3.784 4.120 -0.004 0.000 0.249 245 V C 2.595 178.383 176.094 -0.510 0.000 1.057 245 V CA 2.574 64.563 62.300 -0.519 0.000 1.032 245 V CB -0.701 30.728 31.823 -0.657 0.000 0.645 245 V HN 0.738 nan 8.190 nan 0.000 0.447 246 K N -0.194 119.993 120.400 -0.354 0.000 2.057 246 K HA -0.205 4.112 4.320 -0.004 0.000 0.207 246 K C 2.436 178.896 176.600 -0.233 0.000 1.049 246 K CA 1.871 57.990 56.287 -0.279 0.000 0.931 246 K CB -0.297 32.096 32.500 -0.178 0.000 0.714 246 K HN 0.423 nan 8.250 nan 0.000 0.440 247 S N 0.164 115.753 115.700 -0.185 0.000 2.387 247 S HA -0.036 4.431 4.470 -0.004 0.000 0.226 247 S C 1.894 176.423 174.600 -0.119 0.000 1.026 247 S CA 0.733 58.859 58.200 -0.123 0.000 0.972 247 S CB -0.221 62.930 63.200 -0.082 0.000 0.814 247 S HN 0.353 nan 8.310 nan 0.000 0.477 248 I N 1.504 121.974 120.570 -0.167 0.000 2.179 248 I HA -0.178 3.989 4.170 -0.004 0.000 0.242 248 I C 2.581 178.596 176.117 -0.170 0.000 1.088 248 I CA 1.282 62.523 61.300 -0.098 0.000 1.357 248 I CB -0.262 37.716 38.000 -0.037 0.000 1.051 248 I HN 0.244 nan 8.210 nan 0.000 0.409 249 K N 0.848 120.956 120.400 -0.485 0.000 2.020 249 K HA -0.219 4.099 4.320 -0.004 0.000 0.212 249 K C 2.290 178.825 176.600 -0.108 0.000 1.050 249 K CA 1.775 57.823 56.287 -0.399 0.000 0.929 249 K CB -0.448 31.739 32.500 -0.521 0.000 0.714 249 K HN 0.342 nan 8.250 nan 0.000 0.443 250 A N 1.435 124.186 122.820 -0.115 0.000 1.940 250 A HA -0.170 4.147 4.320 -0.004 0.000 0.219 250 A C 2.356 179.932 177.584 -0.013 0.000 1.176 250 A CA 2.030 54.034 52.037 -0.055 0.000 0.631 250 A CB -0.722 18.241 19.000 -0.062 0.000 0.814 250 A HN 0.385 nan 8.150 nan 0.000 0.446 251 A N -0.110 122.714 122.820 0.006 0.000 1.968 251 A HA 0.035 4.353 4.320 -0.004 0.000 0.217 251 A C 2.086 179.709 177.584 0.065 0.000 1.169 251 A CA 1.806 53.869 52.037 0.045 0.000 0.638 251 A CB -0.585 18.459 19.000 0.074 0.000 0.812 251 A HN 1.061 nan 8.150 nan 0.000 0.446 252 S N -0.108 115.648 115.700 0.094 0.000 2.573 252 S HA 0.137 4.604 4.470 -0.004 0.000 0.244 252 S C 1.127 175.768 174.600 0.068 0.000 0.984 252 S CA 0.479 58.724 58.200 0.076 0.000 1.001 252 S CB -0.419 62.867 63.200 0.144 0.000 0.788 252 S HN 0.655 nan 8.310 nan 0.000 0.456 253 S N 1.160 116.883 115.700 0.038 0.000 2.555 253 S HA -0.111 4.356 4.470 -0.004 0.000 0.230 253 S C 1.796 176.384 174.600 -0.020 0.000 0.978 253 S CA 0.833 59.044 58.200 0.019 0.000 0.934 253 S CB -1.284 61.919 63.200 0.003 0.000 0.766 253 S HN 0.735 nan 8.310 nan 0.000 0.533 254 T N -0.630 113.906 114.554 -0.031 0.000 2.977 254 T HA 0.039 4.387 4.350 -0.004 0.000 0.271 254 T C 0.426 175.073 174.700 -0.089 0.000 1.105 254 T CA 0.702 62.771 62.100 -0.051 0.000 1.116 254 T CB -0.279 68.561 68.868 -0.046 0.000 0.878 254 T HN 0.362 nan 8.240 nan 0.000 0.509 255 E N 0.839 120.968 120.200 -0.118 0.000 2.312 255 E HA 0.533 4.881 4.350 -0.004 0.000 0.267 255 E C -0.990 175.382 176.600 -0.381 0.000 0.894 255 E CA -0.744 55.486 56.400 -0.284 0.000 0.773 255 E CB 2.220 31.728 29.700 -0.320 0.000 1.241 255 E HN 0.370 nan 8.360 nan 0.000 0.432 256 K N 1.492 121.547 120.400 -0.576 0.000 2.206 256 K HA 0.561 4.879 4.320 -0.004 0.000 0.264 256 K C -0.780 175.361 176.600 -0.766 0.000 0.967 256 K CA -0.372 55.664 56.287 -0.418 0.000 0.844 256 K CB 1.110 33.471 32.500 -0.232 0.000 1.099 256 K HN 0.258 nan 8.250 nan 0.000 0.441 257 F N 2.593 122.601 119.950 0.096 0.000 2.551 257 F HA 0.366 4.891 4.527 -0.004 0.000 0.316 257 F C -1.859 173.989 175.800 0.080 0.000 1.089 257 F CA -2.301 55.668 58.000 -0.052 0.000 0.915 257 F CB 1.481 40.294 39.000 -0.311 0.000 1.186 257 F HN 0.390 nan 8.300 nan 0.000 0.456 258 P HA 0.047 nan 4.420 nan 0.000 0.269 258 P C -0.048 177.427 177.300 0.292 0.000 1.215 258 P CA -0.017 63.193 63.100 0.184 0.000 0.780 258 P CB 1.020 32.788 31.700 0.114 0.000 0.898 259 D N 1.719 122.291 120.400 0.287 0.000 2.158 259 D HA -0.118 4.520 4.640 -0.004 0.000 0.197 259 D C 2.110 178.609 176.300 0.330 0.000 0.995 259 D CA 1.949 56.159 54.000 0.349 0.000 0.846 259 D CB -0.754 40.182 40.800 0.227 0.000 0.941 259 D HN 0.638 nan 8.370 nan 0.000 0.456 260 G N -0.759 108.181 108.800 0.234 0.000 2.598 260 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.215 260 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.215 260 G C 1.312 176.332 174.900 0.199 0.000 1.131 260 G CA -0.060 45.160 45.100 0.201 0.000 0.785 260 G HN 0.228 nan 8.290 nan 0.000 0.539 261 F N 0.521 120.459 119.950 -0.020 0.000 2.113 261 F HA 0.021 4.546 4.527 -0.004 0.000 0.297 261 F C 2.071 177.769 175.800 -0.170 0.000 1.103 261 F CA 0.960 58.848 58.000 -0.187 0.000 1.248 261 F CB -0.268 38.461 39.000 -0.452 0.000 0.999 261 F HN 0.236 nan 8.300 nan 0.000 0.475 262 W N 0.402 121.673 121.300 -0.049 0.000 2.525 262 W HA 0.016 4.674 4.660 -0.004 0.000 0.259 262 W C 1.675 178.317 176.519 0.204 0.000 1.253 262 W CA 0.361 57.541 57.345 -0.274 0.000 1.262 262 W CB -0.419 28.919 29.460 -0.203 0.000 1.122 262 W HN 0.001 nan 8.180 nan 0.000 0.607 263 L N 0.033 121.486 121.223 0.385 0.000 2.607 263 L HA 0.340 4.678 4.340 -0.004 0.000 0.228 263 L C 1.973 178.984 176.870 0.236 0.000 1.123 263 L CA 0.640 55.695 54.840 0.360 0.000 0.890 263 L CB -0.621 41.599 42.059 0.268 0.000 1.103 263 L HN 0.233 nan 8.230 nan 0.000 0.468 264 G N 0.408 109.320 108.800 0.186 0.000 2.179 264 G HA2 -0.314 3.643 3.960 -0.004 0.000 0.260 264 G HA3 -0.314 3.643 3.960 -0.004 0.000 0.260 264 G C 0.788 175.745 174.900 0.096 0.000 0.977 264 G CA 0.638 45.807 45.100 0.114 0.000 0.641 264 G HN 0.471 nan 8.290 nan 0.000 0.533 265 E N -0.128 120.139 120.200 0.111 0.000 2.230 265 E HA 0.107 4.455 4.350 -0.004 0.000 0.192 265 E C 1.204 177.866 176.600 0.103 0.000 0.987 265 E CA 0.623 57.082 56.400 0.098 0.000 0.841 265 E CB 0.118 29.878 29.700 0.100 0.000 0.783 265 E HN 0.681 nan 8.360 nan 0.000 0.481 266 Q N 0.628 120.509 119.800 0.135 0.000 2.342 266 Q HA 0.463 4.801 4.340 -0.004 0.000 0.267 266 Q C -0.790 175.345 176.000 0.226 0.000 1.038 266 Q CA -0.470 55.425 55.803 0.153 0.000 0.832 266 Q CB 2.373 31.206 28.738 0.159 0.000 1.323 266 Q HN 0.053 nan 8.270 nan 0.000 0.448 267 L N 1.278 122.605 121.223 0.173 0.000 2.352 267 L HA 0.699 5.037 4.340 -0.004 0.000 0.269 267 L C -0.494 176.442 176.870 0.111 0.000 1.034 267 L CA -1.130 53.831 54.840 0.203 0.000 0.806 267 L CB 1.439 43.569 42.059 0.120 0.000 1.244 267 L HN 0.296 nan 8.230 nan 0.000 0.447 268 V N 0.417 120.384 119.914 0.088 0.000 2.638 268 V HA 0.393 4.510 4.120 -0.004 0.000 0.306 268 V C -0.540 175.471 176.094 -0.140 0.000 1.052 268 V CA -0.562 61.609 62.300 -0.216 0.000 0.885 268 V CB 1.934 33.399 31.823 -0.597 0.000 0.999 268 V HN 0.872 nan 8.190 nan 0.000 0.424 269 c N 3.909 122.347 118.600 -0.270 0.000 2.456 269 c HA 0.655 5.223 4.570 -0.004 0.000 0.325 269 c C -0.244 173.710 174.090 -0.227 0.000 1.217 269 c CA -0.977 55.305 56.329 -0.079 0.000 1.687 269 c CB 1.142 43.619 42.510 -0.055 0.000 2.270 269 c HN 0.862 nan 8.230 nan 0.000 0.499 270 W N 0.524 121.858 121.300 0.056 0.000 2.671 270 W HA 0.402 5.059 4.660 -0.004 0.000 0.360 270 W C -0.196 176.329 176.519 0.009 0.000 1.128 270 W CA -0.502 56.861 57.345 0.029 0.000 1.184 270 W CB 0.937 30.411 29.460 0.023 0.000 1.415 270 W HN 0.633 nan 8.180 nan 0.000 0.604 271 Q N 0.949 120.884 119.800 0.225 0.000 2.313 271 Q HA 0.302 4.640 4.340 -0.004 0.000 0.266 271 Q C 0.261 176.336 176.000 0.126 0.000 0.989 271 Q CA -0.221 55.656 55.803 0.123 0.000 0.890 271 Q CB 0.895 29.685 28.738 0.086 0.000 1.200 271 Q HN 0.388 nan 8.270 nan 0.000 0.396 272 A N 2.615 125.486 122.820 0.085 0.000 2.573 272 A HA 0.204 4.522 4.320 -0.004 0.000 0.266 272 A C 1.284 178.911 177.584 0.071 0.000 1.007 272 A CA 1.034 53.114 52.037 0.072 0.000 0.878 272 A CB -1.119 17.909 19.000 0.046 0.000 0.886 272 A HN 1.111 nan 8.150 nan 0.000 0.507 273 G N 1.602 110.447 108.800 0.076 0.000 2.159 273 G HA2 -0.173 3.784 3.960 -0.004 0.000 0.227 273 G HA3 -0.173 3.784 3.960 -0.004 0.000 0.227 273 G C 0.773 175.693 174.900 0.033 0.000 0.986 273 G CA 0.928 46.064 45.100 0.061 0.000 0.651 273 G HN 2.184 nan 8.290 nan 0.000 0.523 274 T N -2.095 112.472 114.554 0.022 0.000 3.040 274 T HA 0.357 4.704 4.350 -0.004 0.000 0.266 274 T C 0.908 175.471 174.700 -0.228 0.000 1.005 274 T CA 1.002 63.093 62.100 -0.014 0.000 0.906 274 T CB 0.316 69.241 68.868 0.094 0.000 1.082 274 T HN 0.430 nan 8.240 nan 0.000 0.531 275 T N 5.968 120.231 114.554 -0.485 0.000 2.778 275 T HA 0.158 4.506 4.350 -0.004 0.000 0.282 275 T C -2.240 171.822 174.700 -1.064 0.000 0.983 275 T CA -0.475 60.884 62.100 -1.234 0.000 1.193 275 T CB 0.561 68.428 68.868 -1.669 0.000 0.938 275 T HN 0.262 nan 8.240 nan 0.000 0.523 276 P HA 0.138 nan 4.420 nan 0.000 0.220 276 P C 0.338 177.534 177.300 -0.173 0.000 1.806 276 P CA -0.445 62.449 63.100 -0.343 0.000 0.976 276 P CB -0.343 31.253 31.700 -0.173 0.000 1.952 277 W N 0.937 122.174 121.300 -0.105 0.000 2.292 277 W HA -0.234 4.423 4.660 -0.004 0.000 0.304 277 W C 1.819 178.391 176.519 0.090 0.000 1.228 277 W CA 0.676 58.012 57.345 -0.016 0.000 1.241 277 W CB -1.225 28.206 29.460 -0.048 0.000 1.142 277 W HN 0.203 nan 8.180 nan 0.000 0.520 278 N N 0.685 119.539 118.700 0.257 0.000 2.520 278 N HA -0.097 4.641 4.740 -0.004 0.000 0.185 278 N C 1.385 176.946 175.510 0.085 0.000 1.068 278 N CA 1.582 54.721 53.050 0.148 0.000 0.911 278 N CB -0.573 37.929 38.487 0.024 0.000 0.961 278 N HN 0.390 nan 8.380 nan 0.000 0.446 279 I N -3.173 117.421 120.570 0.039 0.000 3.428 279 I HA 0.169 4.337 4.170 -0.004 0.000 0.286 279 I C -0.104 175.956 176.117 -0.094 0.000 1.287 279 I CA 0.349 61.611 61.300 -0.064 0.000 1.396 279 I CB -0.343 37.571 38.000 -0.145 0.000 1.062 279 I HN -0.279 nan 8.210 nan 0.000 0.471 280 F N 3.616 123.677 119.950 0.185 0.000 2.421 280 F HA 0.602 5.126 4.527 -0.004 0.000 0.337 280 F C -2.010 173.947 175.800 0.260 0.000 1.105 280 F CA -2.722 55.439 58.000 0.268 0.000 1.049 280 F CB 0.692 39.851 39.000 0.265 0.000 1.139 280 F HN -0.134 nan 8.300 nan 0.000 0.479 281 P HA 0.155 nan 4.420 nan 0.000 0.274 281 P C -0.715 176.806 177.300 0.369 0.000 1.237 281 P CA -0.241 63.059 63.100 0.333 0.000 0.793 281 P CB 1.279 33.133 31.700 0.256 0.000 0.977 282 V N -0.066 119.991 119.914 0.238 0.000 2.732 282 V HA 0.457 4.575 4.120 -0.004 0.000 0.297 282 V C 0.126 176.305 176.094 0.142 0.000 1.060 282 V CA -0.451 61.971 62.300 0.204 0.000 1.038 282 V CB 0.292 32.190 31.823 0.125 0.000 1.003 282 V HN 0.305 nan 8.190 nan 0.000 0.481 283 I N 3.111 123.750 120.570 0.116 0.000 2.436 283 I HA 0.488 4.656 4.170 -0.004 0.000 0.289 283 I C -0.077 176.031 176.117 -0.016 0.000 1.010 283 I CA -0.113 61.199 61.300 0.020 0.000 1.098 283 I CB 2.059 40.033 38.000 -0.044 0.000 1.266 283 I HN 0.733 nan 8.210 nan 0.000 0.434 284 S N 6.887 122.549 115.700 -0.064 0.000 2.482 284 S HA 0.679 5.146 4.470 -0.004 0.000 0.303 284 S C -0.561 173.943 174.600 -0.160 0.000 1.091 284 S CA -0.622 57.497 58.200 -0.136 0.000 1.057 284 S CB 1.689 64.786 63.200 -0.173 0.000 1.031 284 S HN 0.352 nan 8.310 nan 0.000 0.485 285 L N 3.423 124.494 121.223 -0.253 0.000 2.349 285 L HA 0.495 4.833 4.340 -0.004 0.000 0.278 285 L C -1.383 175.269 176.870 -0.363 0.000 0.996 285 L CA -0.809 53.868 54.840 -0.271 0.000 0.825 285 L CB 0.875 42.753 42.059 -0.303 0.000 1.243 285 L HN 0.609 nan 8.230 nan 0.000 0.412 286 Y N 3.757 123.796 120.300 -0.434 0.000 2.304 286 Y HA 0.466 5.014 4.550 -0.004 0.000 0.328 286 Y C 0.168 175.778 175.900 -0.484 0.000 1.123 286 Y CA -0.375 57.441 58.100 -0.474 0.000 1.218 286 Y CB 0.916 39.158 38.460 -0.362 0.000 1.207 286 Y HN 0.353 nan 8.280 nan 0.000 0.495 287 L N 4.228 125.101 121.223 -0.584 0.000 2.334 287 L HA 0.471 4.808 4.340 -0.004 0.000 0.273 287 L C 0.071 176.757 176.870 -0.307 0.000 1.013 287 L CA -1.148 53.371 54.840 -0.536 0.000 0.816 287 L CB 1.749 43.275 42.059 -0.890 0.000 1.278 287 L HN 0.637 nan 8.230 nan 0.000 0.431 288 M N 1.714 121.266 119.600 -0.081 0.000 2.260 288 M HA 0.195 4.673 4.480 -0.004 0.000 0.348 288 M C 0.477 176.879 176.300 0.169 0.000 1.342 288 M CA 0.420 55.752 55.300 0.053 0.000 1.040 288 M CB 0.640 33.287 32.600 0.078 0.000 1.810 288 M HN 0.687 nan 8.290 nan 0.000 0.453 289 G N 3.372 112.320 108.800 0.247 0.000 2.510 289 G HA2 0.230 4.187 3.960 -0.004 0.000 0.280 289 G HA3 0.230 4.187 3.960 -0.004 0.000 0.280 289 G C -0.073 174.987 174.900 0.267 0.000 1.386 289 G CA -0.436 44.895 45.100 0.384 0.000 1.047 289 G HN 0.884 nan 8.290 nan 0.000 0.527 290 E N -1.611 118.737 120.200 0.248 0.000 2.474 290 E HA 0.174 4.521 4.350 -0.004 0.000 0.195 290 E C -0.109 176.559 176.600 0.113 0.000 1.039 290 E CA -0.014 56.480 56.400 0.157 0.000 0.881 290 E CB 0.807 30.580 29.700 0.121 0.000 0.970 290 E HN 0.032 nan 8.360 nan 0.000 0.486 291 V N 1.106 121.097 119.914 0.130 0.000 2.769 291 V HA 0.132 4.250 4.120 -0.004 0.000 0.312 291 V C 0.244 176.396 176.094 0.096 0.000 1.061 291 V CA -0.860 61.497 62.300 0.096 0.000 0.931 291 V CB 2.088 33.968 31.823 0.095 0.000 1.010 291 V HN 0.024 nan 8.190 nan 0.000 0.433 292 T N 4.431 119.028 114.554 0.072 0.000 2.923 292 T HA 0.011 4.358 4.350 -0.004 0.000 0.304 292 T C 0.887 175.631 174.700 0.073 0.000 1.044 292 T CA 0.626 62.765 62.100 0.065 0.000 1.141 292 T CB -0.278 68.618 68.868 0.047 0.000 1.023 292 T HN 0.845 nan 8.240 nan 0.000 0.533 293 N N 0.394 119.137 118.700 0.073 0.000 2.778 293 N HA -0.161 4.577 4.740 -0.004 0.000 0.249 293 N C -0.069 175.501 175.510 0.100 0.000 1.069 293 N CA 0.962 54.056 53.050 0.074 0.000 0.831 293 N CB -0.569 37.953 38.487 0.058 0.000 1.142 293 N HN 0.776 nan 8.380 nan 0.000 0.573 294 Q N 1.128 121.004 119.800 0.126 0.000 2.316 294 Q HA 0.523 4.861 4.340 -0.004 0.000 0.264 294 Q C -0.330 175.797 176.000 0.211 0.000 0.987 294 Q CA -0.195 55.710 55.803 0.169 0.000 0.852 294 Q CB 1.604 30.450 28.738 0.181 0.000 1.287 294 Q HN 0.315 nan 8.270 nan 0.000 0.448 295 S N 3.019 118.867 115.700 0.247 0.000 2.745 295 S HA 0.887 5.355 4.470 -0.004 0.000 0.306 295 S C -0.610 174.181 174.600 0.318 0.000 1.137 295 S CA -0.692 57.659 58.200 0.252 0.000 0.900 295 S CB 1.270 64.589 63.200 0.199 0.000 1.176 295 S HN 0.578 nan 8.310 nan 0.000 0.520 296 F N -1.307 118.655 119.950 0.020 0.000 2.643 296 F HA 0.837 5.362 4.527 -0.004 0.000 0.314 296 F C -0.708 174.859 175.800 -0.389 0.000 1.096 296 F CA -1.286 56.573 58.000 -0.234 0.000 0.953 296 F CB 1.464 40.095 39.000 -0.615 0.000 1.345 296 F HN 0.910 nan 8.300 nan 0.000 0.468 297 R N 2.572 122.753 120.500 -0.533 0.000 2.711 297 R HA 0.839 5.177 4.340 -0.004 0.000 0.284 297 R C -1.314 174.664 176.300 -0.538 0.000 0.968 297 R CA -0.866 54.698 56.100 -0.893 0.000 0.924 297 R CB 2.323 31.722 30.300 -1.501 0.000 1.162 297 R HN 0.978 nan 8.270 nan 0.000 0.465 298 I N -0.932 119.284 120.570 -0.591 0.000 2.441 298 I HA 0.523 4.691 4.170 -0.004 0.000 0.295 298 I C -1.007 174.972 176.117 -0.230 0.000 0.994 298 I CA -0.735 60.260 61.300 -0.508 0.000 1.144 298 I CB 2.538 39.915 38.000 -1.038 0.000 1.314 298 I HN 0.501 nan 8.210 nan 0.000 0.445 299 T N 7.225 121.806 114.554 0.045 0.000 2.809 299 T HA 0.605 4.953 4.350 -0.004 0.000 0.284 299 T C -0.147 174.663 174.700 0.184 0.000 0.992 299 T CA -0.419 61.726 62.100 0.074 0.000 0.957 299 T CB 1.286 70.159 68.868 0.007 0.000 0.942 299 T HN 0.646 nan 8.240 nan 0.000 0.439 300 I N 0.884 121.538 120.570 0.140 0.000 2.676 300 I HA 0.706 4.873 4.170 -0.004 0.000 0.309 300 I C -0.680 175.507 176.117 0.117 0.000 0.990 300 I CA -1.262 60.088 61.300 0.083 0.000 1.168 300 I CB 0.995 39.054 38.000 0.097 0.000 1.343 300 I HN 0.397 nan 8.210 nan 0.000 0.482 301 L N 3.186 124.435 121.223 0.043 0.000 2.387 301 L HA 0.477 4.814 4.340 -0.004 0.000 0.266 301 L C -1.478 175.309 176.870 -0.138 0.000 1.059 301 L CA -1.746 53.096 54.840 0.004 0.000 0.801 301 L CB 1.185 43.194 42.059 -0.083 0.000 1.223 301 L HN 0.443 nan 8.230 nan 0.000 0.456 302 P HA -0.152 nan 4.420 nan 0.000 0.223 302 P C 0.924 177.813 177.300 -0.685 0.000 1.144 302 P CA 0.990 63.534 63.100 -0.927 0.000 0.783 302 P CB 0.273 31.708 31.700 -0.442 0.000 0.771 303 Q N -0.461 118.896 119.800 -0.739 0.000 2.234 303 Q HA -0.187 4.151 4.340 -0.004 0.000 0.206 303 Q C 2.240 178.019 176.000 -0.369 0.000 0.980 303 Q CA 1.588 56.881 55.803 -0.851 0.000 0.869 303 Q CB -0.497 27.719 28.738 -0.870 0.000 0.912 303 Q HN 0.295 nan 8.270 nan 0.000 0.436 304 Q N -1.512 118.135 119.800 -0.254 0.000 2.061 304 Q HA -0.066 4.272 4.340 -0.004 0.000 0.195 304 Q C 1.517 177.505 176.000 -0.021 0.000 0.967 304 Q CA 1.277 57.027 55.803 -0.089 0.000 0.829 304 Q CB -0.128 28.591 28.738 -0.030 0.000 0.900 304 Q HN 0.704 nan 8.270 nan 0.000 0.450 305 Y N -1.323 118.943 120.300 -0.057 0.000 2.511 305 Y HA 0.362 4.910 4.550 -0.004 0.000 0.279 305 Y C -0.185 175.663 175.900 -0.087 0.000 1.157 305 Y CA -0.259 57.787 58.100 -0.090 0.000 1.300 305 Y CB -0.065 38.327 38.460 -0.113 0.000 1.052 305 Y HN -0.166 nan 8.280 nan 0.000 0.529 306 L N 3.249 124.352 121.223 -0.199 0.000 2.262 306 L HA 0.449 4.787 4.340 -0.004 0.000 0.288 306 L C -0.008 176.980 176.870 0.196 0.000 1.035 306 L CA -0.547 54.276 54.840 -0.028 0.000 0.820 306 L CB 1.266 43.181 42.059 -0.239 0.000 1.204 306 L HN 0.104 nan 8.230 nan 0.000 0.424 307 R N 5.946 126.600 120.500 0.257 0.000 2.229 307 R HA 0.382 4.719 4.340 -0.004 0.000 0.332 307 R C -2.428 174.043 176.300 0.285 0.000 0.989 307 R CA -1.668 54.575 56.100 0.238 0.000 0.842 307 R CB 1.309 31.681 30.300 0.120 0.000 1.119 307 R HN 0.252 nan 8.270 nan 0.000 0.456 308 P HA -0.008 nan 4.420 nan 0.000 0.267 308 P C -0.393 176.876 177.300 -0.052 0.000 1.209 308 P CA 0.012 63.062 63.100 -0.083 0.000 0.763 308 P CB 1.131 32.801 31.700 -0.050 0.000 0.816 316 Q N 0.664 120.464 119.800 0.001 0.000 2.217 316 Q HA 0.296 4.634 4.340 -0.004 0.000 0.226 316 Q C -0.946 175.065 176.000 0.017 0.000 0.875 316 Q CA 0.016 55.825 55.803 0.010 0.000 0.974 316 Q CB 0.143 28.888 28.738 0.012 0.000 1.079 316 Q HN 0.318 nan 8.270 nan 0.000 0.463 317 D N 1.214 121.618 120.400 0.007 0.000 2.492 317 D HA 0.151 4.789 4.640 -0.004 0.000 0.248 317 D C -1.085 175.212 176.300 -0.005 0.000 1.101 317 D CA -0.417 53.590 54.000 0.011 0.000 0.840 317 D CB 1.705 42.501 40.800 -0.008 0.000 1.209 317 D HN 0.006 nan 8.370 nan 0.000 0.524 318 D N 1.832 122.248 120.400 0.028 0.000 2.393 318 D HA 0.165 4.803 4.640 -0.004 0.000 0.232 318 D C -0.088 176.125 176.300 -0.145 0.000 1.192 318 D CA -0.066 53.896 54.000 -0.064 0.000 0.882 318 D CB 0.412 41.256 40.800 0.073 0.000 1.038 318 D HN 0.174 nan 8.370 nan 0.000 0.499 319 c N 2.947 121.391 118.600 -0.261 0.000 2.365 319 c HA 0.508 5.075 4.570 -0.004 0.000 0.351 319 c C -0.230 173.650 174.090 -0.351 0.000 1.240 319 c CA -0.734 55.491 56.329 -0.173 0.000 2.062 319 c CB -0.553 41.917 42.510 -0.067 0.000 2.387 319 c HN 0.489 nan 8.230 nan 0.000 0.537 320 Y N 0.721 121.143 120.300 0.203 0.000 2.442 320 Y HA 0.474 5.021 4.550 -0.004 0.000 0.344 320 Y C 0.090 176.136 175.900 0.243 0.000 0.976 320 Y CA -0.679 57.553 58.100 0.220 0.000 1.040 320 Y CB 1.278 39.897 38.460 0.265 0.000 1.228 320 Y HN 0.574 nan 8.280 nan 0.000 0.451 321 K N 3.259 123.838 120.400 0.299 0.000 2.183 321 K HA 0.369 4.687 4.320 -0.004 0.000 0.274 321 K C -1.142 175.523 176.600 0.109 0.000 1.009 321 K CA -0.629 55.765 56.287 0.178 0.000 0.888 321 K CB 0.687 33.249 32.500 0.104 0.000 1.078 321 K HN 0.621 nan 8.250 nan 0.000 0.459 322 F N 4.103 123.869 119.950 -0.307 0.000 2.494 322 F HA 0.266 4.790 4.527 -0.004 0.000 0.369 322 F C 0.090 175.850 175.800 -0.066 0.000 1.098 322 F CA -0.159 57.632 58.000 -0.348 0.000 1.154 322 F CB 0.602 39.081 39.000 -0.868 0.000 1.103 322 F HN 0.632 nan 8.300 nan 0.000 0.549 323 A N 8.039 130.642 122.820 -0.362 0.000 2.708 323 A HA 0.405 4.723 4.320 -0.004 0.000 0.293 323 A C -0.019 177.365 177.584 -0.334 0.000 1.303 323 A CA -0.339 51.558 52.037 -0.234 0.000 0.949 323 A CB -0.966 17.997 19.000 -0.061 0.000 1.121 323 A HN 0.654 nan 8.150 nan 0.000 0.542 324 I N 1.688 121.829 120.570 -0.715 0.000 2.355 324 I HA 0.348 4.516 4.170 -0.004 0.000 0.288 324 I C 0.296 176.383 176.117 -0.049 0.000 0.999 324 I CA -0.253 60.801 61.300 -0.410 0.000 1.163 324 I CB 1.868 39.548 38.000 -0.533 0.000 1.316 324 I HN 0.374 nan 8.210 nan 0.000 0.454 325 S N 4.868 120.563 115.700 -0.008 0.000 2.704 325 S HA 0.480 4.948 4.470 -0.004 0.000 0.296 325 S C -0.818 173.508 174.600 -0.457 0.000 1.138 325 S CA -0.886 57.210 58.200 -0.174 0.000 0.875 325 S CB 2.023 65.138 63.200 -0.141 0.000 1.151 325 S HN 0.613 nan 8.310 nan 0.000 0.500 326 Q N 0.349 119.658 119.800 -0.817 0.000 2.293 326 Q HA 0.565 4.903 4.340 -0.004 0.000 0.251 326 Q C -0.887 174.949 176.000 -0.274 0.000 0.930 326 Q CA -0.269 55.122 55.803 -0.687 0.000 0.893 326 Q CB 1.283 29.580 28.738 -0.735 0.000 1.215 326 Q HN 0.731 nan 8.270 nan 0.000 0.425 327 S N 0.411 116.018 115.700 -0.154 0.000 2.549 327 S HA 0.418 4.886 4.470 -0.004 0.000 0.280 327 S C -0.400 174.164 174.600 -0.060 0.000 1.109 327 S CA -0.380 57.766 58.200 -0.091 0.000 0.905 327 S CB 1.470 64.628 63.200 -0.070 0.000 1.081 327 S HN 0.670 nan 8.310 nan 0.000 0.477 328 S N 0.868 116.528 115.700 -0.066 0.000 2.749 328 S HA 0.186 4.654 4.470 -0.004 0.000 0.246 328 S C 0.257 174.779 174.600 -0.130 0.000 1.023 328 S CA 0.090 58.251 58.200 -0.065 0.000 1.012 328 S CB -0.140 63.041 63.200 -0.033 0.000 0.942 328 S HN 0.771 nan 8.310 nan 0.000 0.531 329 T N -0.913 113.554 114.554 -0.144 0.000 3.448 329 T HA 0.663 5.011 4.350 -0.004 0.000 0.271 329 T C 0.900 175.473 174.700 -0.213 0.000 1.002 329 T CA -0.092 61.891 62.100 -0.196 0.000 0.995 329 T CB 0.029 68.794 68.868 -0.172 0.000 1.153 329 T HN 1.210 nan 8.240 nan 0.000 0.510 330 G N 1.522 110.207 108.800 -0.191 0.000 2.681 330 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.220 330 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.220 330 G C -0.346 174.511 174.900 -0.071 0.000 1.353 330 G CA -0.611 44.411 45.100 -0.129 0.000 0.872 330 G HN 0.586 nan 8.290 nan 0.000 0.557 331 T N 0.485 115.020 114.554 -0.032 0.000 2.794 331 T HA 0.489 4.837 4.350 -0.004 0.000 0.296 331 T C 0.350 175.026 174.700 -0.041 0.000 0.949 331 T CA 0.036 62.128 62.100 -0.013 0.000 1.101 331 T CB 1.356 70.235 68.868 0.019 0.000 0.905 331 T HN 1.061 nan 8.240 nan 0.000 0.516 332 V N 5.442 125.335 119.914 -0.034 0.000 2.350 332 V HA 0.312 4.430 4.120 -0.004 0.000 0.285 332 V C 0.141 176.243 176.094 0.013 0.000 1.014 332 V CA -0.720 61.565 62.300 -0.025 0.000 0.831 332 V CB 1.179 32.980 31.823 -0.036 0.000 1.000 332 V HN 0.918 nan 8.190 nan 0.000 0.433 333 M N 4.742 124.368 119.600 0.043 0.000 2.725 333 M HA 0.358 4.835 4.480 -0.004 0.000 0.322 333 M C 1.003 177.367 176.300 0.106 0.000 1.393 333 M CA 0.170 55.513 55.300 0.073 0.000 1.452 333 M CB 0.369 33.025 32.600 0.093 0.000 1.242 333 M HN 0.802 nan 8.290 nan 0.000 0.487 334 G N 0.882 109.733 108.800 0.086 0.000 2.509 334 G HA2 0.481 4.439 3.960 -0.004 0.000 0.269 334 G HA3 0.481 4.439 3.960 -0.004 0.000 0.269 334 G C 0.923 175.893 174.900 0.117 0.000 1.416 334 G CA 0.023 45.181 45.100 0.097 0.000 1.052 334 G HN 0.684 nan 8.290 nan 0.000 0.542 335 A N -1.404 121.490 122.820 0.122 0.000 1.948 335 A HA -0.058 4.259 4.320 -0.004 0.000 0.220 335 A C 2.551 180.206 177.584 0.117 0.000 1.177 335 A CA 2.098 54.220 52.037 0.141 0.000 0.636 335 A CB -0.818 18.312 19.000 0.217 0.000 0.815 335 A HN 0.549 nan 8.150 nan 0.000 0.449 336 V N 0.233 120.206 119.914 0.098 0.000 2.370 336 V HA -0.305 3.813 4.120 -0.004 0.000 0.252 336 V C 2.375 178.522 176.094 0.088 0.000 1.068 336 V CA 2.076 64.424 62.300 0.081 0.000 1.061 336 V CB -0.549 31.312 31.823 0.063 0.000 0.656 336 V HN 0.557 nan 8.190 nan 0.000 0.455 337 I N -1.234 119.412 120.570 0.127 0.000 2.296 337 I HA -0.108 4.060 4.170 -0.004 0.000 0.242 337 I C 2.366 178.654 176.117 0.287 0.000 1.087 337 I CA 1.530 62.960 61.300 0.216 0.000 1.393 337 I CB -0.847 37.280 38.000 0.212 0.000 1.093 337 I HN 0.292 nan 8.210 nan 0.000 0.421 338 M N 0.205 119.945 119.600 0.234 0.000 2.202 338 M HA -0.208 4.270 4.480 -0.004 0.000 0.262 338 M C 1.873 178.222 176.300 0.082 0.000 1.063 338 M CA 1.593 57.022 55.300 0.214 0.000 1.097 338 M CB -0.459 32.219 32.600 0.131 0.000 1.382 338 M HN 0.208 nan 8.290 nan 0.000 0.413 339 E N -0.144 120.064 120.200 0.013 0.000 2.338 339 E HA -0.089 4.258 4.350 -0.004 0.000 0.197 339 E C 1.978 178.487 176.600 -0.153 0.000 1.007 339 E CA 0.703 57.081 56.400 -0.037 0.000 0.849 339 E CB -0.119 29.595 29.700 0.023 0.000 0.774 339 E HN 0.613 nan 8.360 nan 0.000 0.506 340 G N 0.014 108.550 108.800 -0.441 0.000 2.623 340 G HA2 -0.007 3.950 3.960 -0.004 0.000 0.214 340 G HA3 -0.007 3.950 3.960 -0.004 0.000 0.214 340 G C 0.259 174.482 174.900 -1.129 0.000 1.138 340 G CA 0.084 44.587 45.100 -0.995 0.000 0.794 340 G HN 0.010 nan 8.290 nan 0.000 0.535 341 F N -2.472 117.504 119.950 0.044 0.000 2.603 341 F HA 0.484 5.009 4.527 -0.004 0.000 0.317 341 F C -0.875 174.992 175.800 0.111 0.000 1.066 341 F CA -1.706 56.344 58.000 0.084 0.000 0.941 341 F CB 1.547 40.666 39.000 0.199 0.000 1.291 341 F HN -0.121 nan 8.300 nan 0.000 0.472 342 Y N 2.336 122.727 120.300 0.151 0.000 2.383 342 Y HA 0.601 5.148 4.550 -0.004 0.000 0.344 342 Y C -0.874 174.917 175.900 -0.181 0.000 0.986 342 Y CA -1.350 56.748 58.100 -0.004 0.000 1.175 342 Y CB 0.706 39.180 38.460 0.023 0.000 1.152 342 Y HN 0.284 nan 8.280 nan 0.000 0.511 343 V N 7.485 127.085 119.914 -0.523 0.000 2.357 343 V HA 0.339 4.456 4.120 -0.004 0.000 0.284 343 V C -0.584 174.941 176.094 -0.949 0.000 1.018 343 V CA -1.024 60.773 62.300 -0.839 0.000 0.841 343 V CB 1.196 32.600 31.823 -0.698 0.000 0.991 343 V HN 0.533 nan 8.190 nan 0.000 0.437 344 V N 5.604 124.893 119.914 -1.042 0.000 2.350 344 V HA 0.390 4.507 4.120 -0.004 0.000 0.276 344 V C -0.277 175.315 176.094 -0.836 0.000 1.028 344 V CA -0.262 61.556 62.300 -0.804 0.000 0.860 344 V CB 0.887 32.359 31.823 -0.586 0.000 0.990 344 V HN 0.724 nan 8.190 nan 0.000 0.453 345 F N 2.839 122.283 119.950 -0.843 0.000 2.541 345 F HA 0.246 4.770 4.527 -0.004 0.000 0.351 345 F C 0.913 176.345 175.800 -0.613 0.000 1.209 345 F CA -0.414 57.014 58.000 -0.954 0.000 1.277 345 F CB 0.258 38.139 39.000 -1.865 0.000 1.632 345 F HN 0.447 nan 8.300 nan 0.000 0.619 346 D N 2.401 122.670 120.400 -0.219 0.000 2.551 346 D HA 0.071 4.708 4.640 -0.004 0.000 0.223 346 D C 1.453 177.766 176.300 0.021 0.000 1.144 346 D CA 0.157 54.109 54.000 -0.080 0.000 1.025 346 D CB 0.223 40.992 40.800 -0.052 0.000 1.085 346 D HN 0.404 nan 8.370 nan 0.000 0.506 347 R N 1.616 122.162 120.500 0.078 0.000 2.081 347 R HA -0.099 4.239 4.340 -0.004 0.000 0.235 347 R C 2.173 178.579 176.300 0.177 0.000 1.131 347 R CA 1.381 57.617 56.100 0.227 0.000 0.960 347 R CB -0.090 30.380 30.300 0.283 0.000 0.856 347 R HN 0.386 nan 8.270 nan 0.000 0.436 348 A N 1.194 124.088 122.820 0.124 0.000 1.917 348 A HA -0.192 4.125 4.320 -0.004 0.000 0.219 348 A C 1.754 179.367 177.584 0.049 0.000 1.182 348 A CA 1.501 53.590 52.037 0.087 0.000 0.633 348 A CB -0.263 18.776 19.000 0.066 0.000 0.819 348 A HN 0.242 nan 8.150 nan 0.000 0.448 349 R N -1.754 118.757 120.500 0.018 0.000 2.507 349 R HA 0.216 4.553 4.340 -0.004 0.000 0.298 349 R C -0.175 176.128 176.300 0.006 0.000 0.999 349 R CA 0.048 56.137 56.100 -0.019 0.000 1.082 349 R CB 0.120 30.361 30.300 -0.098 0.000 1.246 349 R HN 0.475 nan 8.270 nan 0.000 0.553 350 K N 2.036 122.475 120.400 0.064 0.000 3.451 350 K HA -0.236 4.081 4.320 -0.004 0.000 0.273 350 K C -1.008 175.651 176.600 0.099 0.000 0.944 350 K CA 0.890 57.236 56.287 0.099 0.000 0.734 350 K CB -0.639 31.899 32.500 0.062 0.000 1.437 350 K HN 0.465 nan 8.250 nan 0.000 0.454 351 R N -0.456 120.103 120.500 0.099 0.000 2.716 351 R HA 0.618 4.956 4.340 -0.004 0.000 0.271 351 R C -1.050 175.301 176.300 0.085 0.000 1.028 351 R CA -1.158 55.013 56.100 0.118 0.000 0.883 351 R CB 1.107 31.463 30.300 0.094 0.000 1.250 351 R HN 0.062 nan 8.270 nan 0.000 0.465 352 I N 0.893 121.515 120.570 0.086 0.000 2.478 352 I HA 0.448 4.615 4.170 -0.004 0.000 0.287 352 I C -0.091 175.857 176.117 -0.281 0.000 1.042 352 I CA -0.878 60.283 61.300 -0.232 0.000 1.067 352 I CB 2.366 40.123 38.000 -0.405 0.000 1.233 352 I HN 0.869 nan 8.210 nan 0.000 0.431 353 G N 5.214 113.602 108.800 -0.687 0.000 2.389 353 G HA2 0.720 4.678 3.960 -0.004 0.000 0.328 353 G HA3 0.720 4.678 3.960 -0.004 0.000 0.328 353 G C -1.319 173.005 174.900 -0.961 0.000 1.133 353 G CA -0.233 44.193 45.100 -1.122 0.000 0.891 353 G HN 0.329 nan 8.290 nan 0.000 0.485 354 F N 0.585 120.176 119.950 -0.600 0.000 2.507 354 F HA 0.713 5.238 4.527 -0.004 0.000 0.325 354 F C 0.468 176.073 175.800 -0.325 0.000 1.116 354 F CA -0.482 57.276 58.000 -0.403 0.000 0.930 354 F CB 2.654 41.438 39.000 -0.360 0.000 1.146 354 F HN 0.704 nan 8.300 nan 0.000 0.447 355 A N 1.670 124.488 122.820 -0.004 0.000 2.527 355 A HA 0.785 5.103 4.320 -0.004 0.000 0.293 355 A C -1.307 176.487 177.584 0.350 0.000 1.117 355 A CA -0.863 51.245 52.037 0.118 0.000 0.723 355 A CB 1.158 20.120 19.000 -0.064 0.000 1.313 355 A HN 0.445 nan 8.150 nan 0.000 0.411 356 V N 1.608 121.722 119.914 0.333 0.000 2.540 356 V HA 0.193 4.311 4.120 -0.004 0.000 0.297 356 V C 1.165 177.395 176.094 0.228 0.000 1.024 356 V CA 0.389 62.840 62.300 0.251 0.000 1.105 356 V CB 1.052 32.954 31.823 0.130 0.000 0.938 356 V HN 0.884 nan 8.190 nan 0.000 0.482 357 S N 4.053 119.825 115.700 0.119 0.000 2.549 357 S HA 0.366 4.834 4.470 -0.004 0.000 0.279 357 S C 1.278 176.017 174.600 0.232 0.000 1.321 357 S CA -0.123 58.185 58.200 0.181 0.000 1.054 357 S CB 1.218 64.490 63.200 0.121 0.000 0.899 357 S HN 0.975 nan 8.310 nan 0.000 0.497 358 A N 3.236 126.135 122.820 0.132 0.000 2.121 358 A HA -0.026 4.291 4.320 -0.004 0.000 0.218 358 A C 1.910 179.538 177.584 0.074 0.000 1.154 358 A CA 1.255 53.340 52.037 0.081 0.000 0.679 358 A CB -0.978 18.019 19.000 -0.004 0.000 0.795 358 A HN 1.194 nan 8.150 nan 0.000 0.458 359 c N -1.152 117.497 118.600 0.082 0.000 3.183 359 c HA 0.339 4.907 4.570 -0.004 0.000 0.285 359 c C 0.937 175.051 174.090 0.039 0.000 1.313 359 c CA -0.162 56.190 56.329 0.039 0.000 1.711 359 c CB -1.721 40.802 42.510 0.022 0.000 2.135 359 c HN 0.676 nan 8.230 nan 0.000 0.651 360 H N 0.905 119.981 119.070 0.011 0.000 2.707 360 H HA 0.432 4.986 4.556 -0.004 0.000 0.359 360 H C -0.773 174.584 175.328 0.048 0.000 1.113 360 H CA 0.048 56.084 56.048 -0.019 0.000 1.422 360 H CB 0.848 30.546 29.762 -0.107 0.000 1.443 360 H HN 0.155 nan 8.280 nan 0.000 0.591 361 V N 6.640 126.483 119.914 -0.118 0.000 2.405 361 V HA 0.120 4.238 4.120 -0.004 0.000 0.264 361 V C 0.636 176.582 176.094 -0.246 0.000 1.048 361 V CA -0.060 62.103 62.300 -0.228 0.000 0.966 361 V CB -0.422 31.288 31.823 -0.189 0.000 1.015 361 V HN 0.945 nan 8.190 nan 0.000 0.477 362 H N 2.940 121.757 119.070 -0.421 0.000 2.960 362 H HA 0.768 5.321 4.556 -0.004 0.000 0.303 362 H C -1.085 174.072 175.328 -0.284 0.000 1.412 362 H CA -1.042 54.804 56.048 -0.337 0.000 1.227 362 H CB 1.873 31.476 29.762 -0.265 0.000 1.912 362 H HN 0.593 nan 8.280 nan 0.000 0.583 363 D N -1.642 118.670 120.400 -0.147 0.000 2.712 363 D HA 0.109 4.746 4.640 -0.004 0.000 0.252 363 D C 0.887 177.101 176.300 -0.145 0.000 1.123 363 D CA -0.606 53.290 54.000 -0.173 0.000 1.109 363 D CB 0.859 41.627 40.800 -0.054 0.000 1.313 363 D HN 0.712 nan 8.370 nan 0.000 0.629 364 E N -0.854 119.123 120.200 -0.371 0.000 2.482 364 E HA -0.031 4.317 4.350 -0.004 0.000 0.196 364 E C 0.684 177.017 176.600 -0.446 0.000 1.047 364 E CA 0.628 56.748 56.400 -0.467 0.000 0.869 364 E CB -0.431 28.885 29.700 -0.640 0.000 0.836 364 E HN 0.507 nan 8.360 nan 0.000 0.520 365 F N 0.757 120.744 119.950 0.062 0.000 2.500 365 F HA 0.349 4.874 4.527 -0.004 0.000 0.285 365 F C 1.203 177.039 175.800 0.061 0.000 1.088 365 F CA -0.388 57.647 58.000 0.059 0.000 1.432 365 F CB 0.514 39.550 39.000 0.060 0.000 1.131 365 F HN -0.249 nan 8.300 nan 0.000 0.582 366 R N -0.419 120.218 120.500 0.229 0.000 2.725 366 R HA 0.537 4.875 4.340 -0.004 0.000 0.277 366 R C -0.978 175.393 176.300 0.120 0.000 0.987 366 R CA -0.544 55.649 56.100 0.155 0.000 0.901 366 R CB 2.244 32.636 30.300 0.153 0.000 1.207 366 R HN -0.145 nan 8.270 nan 0.000 0.463 367 T N 0.126 114.723 114.554 0.071 0.000 2.906 367 T HA 0.640 4.987 4.350 -0.004 0.000 0.295 367 T C -0.496 174.238 174.700 0.056 0.000 1.061 367 T CA -0.460 61.660 62.100 0.034 0.000 1.000 367 T CB 1.523 70.308 68.868 -0.139 0.000 1.103 367 T HN 0.679 nan 8.240 nan 0.000 0.486 368 A N 2.078 124.930 122.820 0.053 0.000 2.492 368 A HA 0.671 4.988 4.320 -0.004 0.000 0.236 368 A C 0.492 178.016 177.584 -0.099 0.000 1.078 368 A CA 0.165 52.084 52.037 -0.196 0.000 0.773 368 A CB -0.478 18.095 19.000 -0.712 0.000 1.023 368 A HN 1.536 nan 8.150 nan 0.000 0.504 369 A N 0.574 123.437 122.820 0.071 0.000 2.515 369 A HA 0.635 4.953 4.320 -0.004 0.000 0.298 369 A C -1.136 176.528 177.584 0.133 0.000 1.059 369 A CA -0.418 51.676 52.037 0.095 0.000 0.698 369 A CB 1.617 20.638 19.000 0.036 0.000 1.289 369 A HN 1.321 nan 8.150 nan 0.000 0.404 370 V N 2.108 122.065 119.914 0.073 0.000 2.409 370 V HA 0.501 4.619 4.120 -0.004 0.000 0.290 370 V C -0.444 175.578 176.094 -0.120 0.000 1.017 370 V CA -0.246 62.027 62.300 -0.046 0.000 0.841 370 V CB 1.100 32.932 31.823 0.015 0.000 1.003 370 V HN 0.964 nan 8.190 nan 0.000 0.426 371 E N 2.435 122.488 120.200 -0.245 0.000 2.317 371 E HA 0.860 5.208 4.350 -0.004 0.000 0.270 371 E C 0.040 176.332 176.600 -0.515 0.000 0.885 371 E CA -0.563 55.682 56.400 -0.260 0.000 0.760 371 E CB 2.824 32.510 29.700 -0.023 0.000 1.227 371 E HN 0.870 nan 8.360 nan 0.000 0.434 372 G N 1.548 109.876 108.800 -0.787 0.000 2.428 372 G HA2 0.414 4.371 3.960 -0.004 0.000 0.304 372 G HA3 0.414 4.371 3.960 -0.004 0.000 0.304 372 G C -2.910 171.632 174.900 -0.597 0.000 1.303 372 G CA -0.776 43.700 45.100 -1.040 0.000 0.825 372 G HN 0.382 nan 8.290 nan 0.000 0.484 373 P HA 0.731 nan 4.420 nan 0.000 0.282 373 P C -1.365 175.576 177.300 -0.598 0.000 1.259 373 P CA -0.447 62.460 63.100 -0.321 0.000 0.826 373 P CB 1.221 32.980 31.700 0.100 0.000 1.064 374 F N -1.001 118.966 119.950 0.028 0.000 2.575 374 F HA 0.416 4.941 4.527 -0.004 0.000 0.330 374 F C 0.178 176.023 175.800 0.075 0.000 1.056 374 F CA -1.064 56.979 58.000 0.072 0.000 0.964 374 F CB 1.503 40.596 39.000 0.155 0.000 1.258 374 F HN -0.074 nan 8.300 nan 0.000 0.484 375 V N 1.103 121.164 119.914 0.245 0.000 2.364 375 V HA 0.457 4.575 4.120 -0.004 0.000 0.272 375 V C -0.556 175.607 176.094 0.115 0.000 1.036 375 V CA -0.403 61.983 62.300 0.144 0.000 0.880 375 V CB 0.946 32.827 31.823 0.096 0.000 0.991 375 V HN 0.786 nan 8.190 nan 0.000 0.460 376 T N 6.389 120.997 114.554 0.090 0.000 2.890 376 T HA 0.584 4.931 4.350 -0.004 0.000 0.295 376 T C -0.342 174.380 174.700 0.035 0.000 0.993 376 T CA -0.442 61.681 62.100 0.038 0.000 0.979 376 T CB 1.014 69.894 68.868 0.020 0.000 0.967 376 T HN 0.339 nan 8.240 nan 0.000 0.441 377 L N 2.187 123.421 121.223 0.019 0.000 2.421 377 L HA 0.450 4.788 4.340 -0.004 0.000 0.263 377 L C 0.393 177.271 176.870 0.013 0.000 1.122 377 L CA -0.738 54.113 54.840 0.019 0.000 0.804 377 L CB 0.279 42.345 42.059 0.013 0.000 1.150 377 L HN 0.657 nan 8.230 nan 0.000 0.457 378 D N 1.086 121.496 120.400 0.016 0.000 2.772 378 D HA -0.214 4.423 4.640 -0.004 0.000 0.233 378 D C 1.027 177.337 176.300 0.017 0.000 1.143 378 D CA 0.877 54.884 54.000 0.013 0.000 0.700 378 D CB -0.529 40.273 40.800 0.003 0.000 1.076 378 D HN 0.631 nan 8.370 nan 0.000 0.430 379 M N -0.455 119.162 119.600 0.028 0.000 2.476 379 M HA -0.098 4.380 4.480 -0.004 0.000 0.262 379 M C 1.714 178.039 176.300 0.042 0.000 1.079 379 M CA 0.899 56.220 55.300 0.037 0.000 1.104 379 M CB 0.107 32.736 32.600 0.048 0.000 1.409 379 M HN -0.097 nan 8.290 nan 0.000 0.467 380 E N 0.416 120.637 120.200 0.036 0.000 2.482 380 E HA -0.093 4.254 4.350 -0.004 0.000 0.196 380 E C 0.808 177.427 176.600 0.031 0.000 1.047 380 E CA 0.742 57.163 56.400 0.036 0.000 0.869 380 E CB -0.059 29.659 29.700 0.029 0.000 0.836 380 E HN 0.463 nan 8.360 nan 0.000 0.520 381 D N -0.739 119.677 120.400 0.027 0.000 2.327 381 D HA -0.022 4.615 4.640 -0.004 0.000 0.205 381 D C 1.660 177.982 176.300 0.035 0.000 0.989 381 D CA 0.200 54.214 54.000 0.022 0.000 0.873 381 D CB -0.041 40.764 40.800 0.009 0.000 0.955 381 D HN 0.153 nan 8.370 nan 0.000 0.515 382 c N 1.072 119.699 118.600 0.045 0.000 2.422 382 c HA 0.099 4.666 4.570 -0.004 0.000 0.279 382 c C 1.689 175.841 174.090 0.103 0.000 1.305 382 c CA 0.076 56.442 56.329 0.061 0.000 1.757 382 c CB -1.183 41.369 42.510 0.071 0.000 1.962 382 c HN 0.213 nan 8.230 nan 0.000 0.499 383 G N -1.185 107.680 108.800 0.108 0.000 2.442 383 G HA2 0.358 4.316 3.960 -0.004 0.000 0.249 383 G HA3 0.358 4.316 3.960 -0.004 0.000 0.249 383 G C -0.781 174.227 174.900 0.180 0.000 1.263 383 G CA -0.058 45.131 45.100 0.147 0.000 0.846 383 G HN 0.443 nan 8.290 nan 0.000 0.555 384 Y N 2.657 123.022 120.300 0.109 0.000 2.319 384 Y HA 0.261 4.810 4.550 -0.003 0.000 0.328 384 Y C 0.543 176.492 175.900 0.080 0.000 1.133 384 Y CA -0.570 57.600 58.100 0.116 0.000 1.265 384 Y CB 0.545 39.101 38.460 0.159 0.000 1.218 384 Y HN 0.487 nan 8.280 nan 0.000 0.508 446 S N -0.442 115.263 115.700 0.009 0.000 2.461 446 S HA 0.123 4.590 4.470 -0.004 0.000 0.228 446 S C 1.262 175.721 174.600 -0.234 0.000 1.005 446 S CA 0.798 58.920 58.200 -0.131 0.000 0.942 446 S CB -0.241 62.834 63.200 -0.209 0.000 0.776 446 S HN 0.403 nan 8.310 nan 0.000 0.514 447 F N 1.951 121.916 119.950 0.025 0.000 2.664 447 F HA 0.424 4.948 4.527 -0.004 0.000 0.301 447 F C 1.268 177.088 175.800 0.033 0.000 1.126 447 F CA -0.498 57.523 58.000 0.036 0.000 1.373 447 F CB -0.136 38.887 39.000 0.039 0.000 1.042 447 F HN 0.057 nan 8.300 nan 0.000 0.535 448 V N 0.000 119.996 119.914 0.137 0.000 2.409 448 V HA 0.000 4.118 4.120 -0.004 0.000 0.244 448 V CA 0.000 62.358 62.300 0.096 0.000 1.235 448 V CB 0.000 31.855 31.823 0.053 0.000 1.184 448 V HN 0.000 nan 8.190 nan 0.000 0.556