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 1bav_1_B DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAQHP ELVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTENY GQNPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPNGFAFTH SENRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKNHGNFK AFLSIHSYSQ DATA SEQUENCE LLLYPYGYTT QSIPDKTELN QVAKSAVAAL KSLYGTSYKY GSIITTIYQA DATA SEQUENCE SGGSIDWSYN QGIKYSFTFE LRDTGRYGFL LPASQIIPTA QETWLGVLTI DATA SEQUENCE MEHTVNN 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.638 177.584 0.091 0.000 1.274 1 A CA 0.000 52.120 52.037 0.139 0.000 0.836 1 A CB 0.000 19.141 19.000 0.235 0.000 0.831 2 R N -0.112 120.424 120.500 0.059 0.000 2.437 2 R HA 0.464 4.804 4.340 0.001 0.000 0.257 2 R C 0.191 176.501 176.300 0.016 0.000 0.927 2 R CA 1.026 57.141 56.100 0.026 0.000 1.078 2 R CB 1.123 31.431 30.300 0.014 0.000 1.161 2 R HN 0.668 nan 8.270 nan 0.000 0.529 3 S N -1.170 114.557 115.700 0.045 0.000 2.543 3 S HA 0.107 4.578 4.470 0.001 0.000 0.271 3 S C 0.709 175.369 174.600 0.099 0.000 1.148 3 S CA -0.603 57.621 58.200 0.040 0.000 0.914 3 S CB 1.316 64.540 63.200 0.041 0.000 1.096 3 S HN 0.250 nan 8.310 nan 0.000 0.471 4 T N 1.621 116.224 114.554 0.082 0.000 3.098 4 T HA -0.006 4.344 4.350 0.001 0.000 0.266 4 T C 0.915 175.802 174.700 0.312 0.000 1.145 4 T CA 1.278 63.494 62.100 0.192 0.000 1.092 4 T CB -0.735 68.212 68.868 0.132 0.000 0.908 4 T HN 0.652 nan 8.240 nan 0.000 0.526 5 N N 0.985 119.806 118.700 0.202 0.000 2.412 5 N HA 0.049 4.789 4.740 0.001 0.000 0.184 5 N C 1.652 177.280 175.510 0.197 0.000 1.101 5 N CA 0.989 54.157 53.050 0.197 0.000 0.881 5 N CB 0.177 38.731 38.487 0.113 0.000 0.969 5 N HN 0.676 nan 8.380 nan 0.000 0.459 6 T N -2.813 111.852 114.554 0.185 0.000 2.969 6 T HA 0.132 4.483 4.350 0.001 0.000 0.250 6 T C 0.428 175.205 174.700 0.128 0.000 1.021 6 T CA -0.518 61.663 62.100 0.134 0.000 1.003 6 T CB -0.382 68.537 68.868 0.086 0.000 1.040 6 T HN 0.001 nan 8.240 nan 0.000 0.492 7 F N 3.948 123.873 119.950 -0.041 0.000 2.642 7 F HA 0.253 4.780 4.527 0.000 0.000 0.371 7 F C 0.552 176.165 175.800 -0.312 0.000 1.120 7 F CA -0.427 57.430 58.000 -0.238 0.000 1.331 7 F CB 0.352 39.127 39.000 -0.375 0.000 1.044 7 F HN 0.064 nan 8.300 nan 0.000 0.594 8 N N 5.337 123.655 118.700 -0.636 0.000 2.602 8 N HA 0.045 4.785 4.740 0.001 0.000 0.238 8 N C -0.044 175.310 175.510 -0.259 0.000 1.084 8 N CA -0.048 52.813 53.050 -0.315 0.000 0.952 8 N CB -0.162 38.186 38.487 -0.232 0.000 1.244 8 N HN 0.548 nan 8.380 nan 0.000 0.512 9 Y N 1.352 121.741 120.300 0.147 0.000 2.571 9 Y HA 0.102 4.653 4.550 0.001 0.000 0.294 9 Y C 1.920 177.836 175.900 0.027 0.000 1.141 9 Y CA 0.586 58.810 58.100 0.207 0.000 1.308 9 Y CB 0.128 38.786 38.460 0.330 0.000 1.002 9 Y HN 0.638 nan 8.280 nan 0.000 0.551 10 A N -0.737 122.121 122.820 0.064 0.000 2.327 10 A HA 0.219 4.539 4.320 0.001 0.000 0.228 10 A C 0.901 178.347 177.584 -0.231 0.000 1.275 10 A CA 0.731 52.722 52.037 -0.076 0.000 0.875 10 A CB -0.348 18.630 19.000 -0.036 0.000 0.925 10 A HN 0.209 nan 8.150 nan 0.000 0.493 11 T N -2.192 112.160 114.554 -0.335 0.000 2.841 11 T HA 0.561 4.911 4.350 0.001 0.000 0.296 11 T C -1.378 172.889 174.700 -0.721 0.000 1.166 11 T CA -0.513 61.292 62.100 -0.492 0.000 1.007 11 T CB 0.638 69.282 68.868 -0.374 0.000 1.253 11 T HN 0.106 nan 8.240 nan 0.000 0.511 12 Y N 2.092 122.182 120.300 -0.349 0.000 2.301 12 Y HA 0.503 5.053 4.550 0.001 0.000 0.328 12 Y C 1.159 176.707 175.900 -0.587 0.000 1.242 12 Y CA -0.202 57.706 58.100 -0.321 0.000 1.323 12 Y CB 0.670 39.104 38.460 -0.043 0.000 1.266 12 Y HN 0.514 nan 8.280 nan 0.000 0.527 13 H N -0.712 118.406 119.070 0.080 0.000 2.797 13 H HA 0.333 4.890 4.556 0.001 0.000 0.372 13 H C -0.173 175.104 175.328 -0.084 0.000 1.168 13 H CA -0.757 55.286 56.048 -0.009 0.000 1.163 13 H CB 1.822 31.595 29.762 0.018 0.000 1.778 13 H HN 0.664 nan 8.280 nan 0.000 0.551 14 T N -1.516 112.971 114.554 -0.113 0.000 2.788 14 T HA 0.175 4.525 4.350 0.001 0.000 0.280 14 T C 1.653 176.233 174.700 -0.199 0.000 0.984 14 T CA -0.802 60.949 62.100 -0.583 0.000 0.972 14 T CB 0.789 69.380 68.868 -0.461 0.000 1.039 14 T HN 0.435 nan 8.240 nan 0.000 0.530 15 L N 0.232 121.281 121.223 -0.291 0.000 1.970 15 L HA -0.145 4.196 4.340 0.001 0.000 0.212 15 L C 2.430 179.171 176.870 -0.215 0.000 1.071 15 L CA 2.226 56.981 54.840 -0.142 0.000 0.751 15 L CB -0.740 41.194 42.059 -0.208 0.000 0.889 15 L HN 0.759 nan 8.230 nan 0.000 0.432 16 D N -0.216 120.103 120.400 -0.134 0.000 2.133 16 D HA -0.247 4.393 4.640 0.001 0.000 0.195 16 D C 1.998 178.348 176.300 0.083 0.000 0.997 16 D CA 1.530 55.533 54.000 0.005 0.000 0.840 16 D CB -0.139 40.668 40.800 0.012 0.000 0.947 16 D HN 0.486 nan 8.370 nan 0.000 0.452 17 E N 0.196 120.429 120.200 0.055 0.000 2.085 17 E HA -0.131 4.220 4.350 0.001 0.000 0.194 17 E C 2.414 179.134 176.600 0.199 0.000 0.994 17 E CA 0.538 57.005 56.400 0.112 0.000 0.801 17 E CB -0.039 29.698 29.700 0.061 0.000 0.743 17 E HN 0.328 nan 8.360 nan 0.000 0.453 18 I N 0.200 120.882 120.570 0.187 0.000 2.202 18 I HA -0.266 3.904 4.170 0.001 0.000 0.242 18 I C 2.108 178.445 176.117 0.366 0.000 1.091 18 I CA 0.902 62.341 61.300 0.230 0.000 1.368 18 I CB -0.287 37.816 38.000 0.172 0.000 1.058 18 I HN 0.137 nan 8.210 nan 0.000 0.410 19 Y N 1.212 121.604 120.300 0.155 0.000 2.207 19 Y HA -0.253 4.297 4.550 0.000 0.000 0.287 19 Y C 2.380 178.298 175.900 0.031 0.000 1.156 19 Y CA 0.937 59.111 58.100 0.122 0.000 1.182 19 Y CB -0.967 37.609 38.460 0.194 0.000 0.979 19 Y HN 0.266 nan 8.280 nan 0.000 0.521 20 D N -0.998 119.533 120.400 0.217 0.000 2.224 20 D HA -0.147 4.493 4.640 0.001 0.000 0.205 20 D C 2.075 178.393 176.300 0.030 0.000 0.965 20 D CA 0.636 54.694 54.000 0.096 0.000 0.852 20 D CB -0.658 40.204 40.800 0.104 0.000 0.947 20 D HN 0.320 nan 8.370 nan 0.000 0.494 21 F N 1.101 120.992 119.950 -0.098 0.000 2.146 21 F HA -0.114 4.413 4.527 0.001 0.000 0.298 21 F C 2.166 177.840 175.800 -0.210 0.000 1.096 21 F CA 1.174 58.998 58.000 -0.294 0.000 1.275 21 F CB -0.229 38.415 39.000 -0.594 0.000 1.008 21 F HN -0.181 nan 8.300 nan 0.000 0.480 22 M N 0.166 119.659 119.600 -0.179 0.000 2.149 22 M HA -0.219 4.261 4.480 0.001 0.000 0.261 22 M C 1.692 177.770 176.300 -0.371 0.000 1.064 22 M CA 1.782 56.902 55.300 -0.300 0.000 1.102 22 M CB -0.645 31.845 32.600 -0.183 0.000 1.369 22 M HN 0.075 nan 8.290 nan 0.000 0.408 23 D N 0.623 120.850 120.400 -0.288 0.000 2.117 23 D HA -0.059 4.581 4.640 0.001 0.000 0.198 23 D C 2.131 178.285 176.300 -0.244 0.000 0.982 23 D CA 1.164 55.016 54.000 -0.247 0.000 0.828 23 D CB -0.231 40.467 40.800 -0.170 0.000 0.967 23 D HN 0.319 nan 8.370 nan 0.000 0.464 24 L N 0.124 121.183 121.223 -0.274 0.000 1.994 24 L HA -0.182 4.159 4.340 0.001 0.000 0.208 24 L C 2.503 179.193 176.870 -0.300 0.000 1.071 24 L CA 0.609 55.295 54.840 -0.256 0.000 0.745 24 L CB -0.492 41.419 42.059 -0.246 0.000 0.892 24 L HN 0.074 nan 8.230 nan 0.000 0.431 25 L N -0.430 120.503 121.223 -0.483 0.000 2.043 25 L HA -0.211 4.129 4.340 0.001 0.000 0.212 25 L C 2.403 179.176 176.870 -0.161 0.000 1.075 25 L CA 1.609 56.240 54.840 -0.348 0.000 0.752 25 L CB -0.360 41.349 42.059 -0.584 0.000 0.891 25 L HN -0.062 nan 8.230 nan 0.000 0.432 26 V N -0.416 119.358 119.914 -0.233 0.000 2.295 26 V HA -0.306 3.815 4.120 0.001 0.000 0.246 26 V C 2.720 178.730 176.094 -0.141 0.000 1.049 26 V CA 1.668 63.858 62.300 -0.184 0.000 1.024 26 V CB -1.183 30.509 31.823 -0.218 0.000 0.648 26 V HN 0.610 nan 8.190 nan 0.000 0.447 27 A N -0.738 121.990 122.820 -0.154 0.000 1.902 27 A HA -0.296 4.024 4.320 0.001 0.000 0.217 27 A C 2.136 179.629 177.584 -0.153 0.000 1.181 27 A CA 2.006 53.963 52.037 -0.134 0.000 0.623 27 A CB -0.489 18.435 19.000 -0.126 0.000 0.818 27 A HN 0.648 nan 8.150 nan 0.000 0.443 28 Q N -1.249 118.431 119.800 -0.200 0.000 2.297 28 Q HA -0.053 4.287 4.340 0.001 0.000 0.204 28 Q C -0.054 175.615 176.000 -0.553 0.000 0.962 28 Q CA 0.893 56.487 55.803 -0.349 0.000 0.879 28 Q CB 0.077 28.579 28.738 -0.393 0.000 0.947 28 Q HN 0.785 nan 8.270 nan 0.000 0.462 29 H N -0.489 118.526 119.070 -0.091 0.000 2.439 29 H HA 0.143 4.700 4.556 0.001 0.000 0.230 29 H C -1.865 173.410 175.328 -0.089 0.000 1.420 29 H CA -1.568 54.440 56.048 -0.067 0.000 1.305 29 H CB 0.839 30.572 29.762 -0.047 0.000 1.667 29 H HN 0.143 nan 8.280 nan 0.000 0.515 30 P HA -0.164 nan 4.420 nan 0.000 0.218 30 P C 0.887 178.163 177.300 -0.040 0.000 1.146 30 P CA 1.249 64.320 63.100 -0.048 0.000 0.813 30 P CB 0.624 32.292 31.700 -0.054 0.000 0.778 31 E N -1.833 118.358 120.200 -0.016 0.000 2.465 31 E HA 0.146 4.496 4.350 0.001 0.000 0.195 31 E C 1.129 177.701 176.600 -0.046 0.000 1.028 31 E CA -0.109 56.276 56.400 -0.025 0.000 0.899 31 E CB -0.157 29.540 29.700 -0.005 0.000 1.032 31 E HN 0.119 nan 8.360 nan 0.000 0.468 32 L N -1.438 119.754 121.223 -0.051 0.000 2.746 32 L HA 0.384 4.725 4.340 0.001 0.000 0.230 32 L C -0.266 176.504 176.870 -0.167 0.000 1.034 32 L CA 0.268 55.050 54.840 -0.096 0.000 0.922 32 L CB 0.980 43.014 42.059 -0.040 0.000 1.496 32 L HN -0.060 nan 8.230 nan 0.000 0.498 33 V N 0.126 119.918 119.914 -0.204 0.000 2.628 33 V HA 0.786 4.907 4.120 0.001 0.000 0.306 33 V C -0.651 175.248 176.094 -0.325 0.000 1.045 33 V CA -0.177 61.861 62.300 -0.436 0.000 0.905 33 V CB 2.034 33.498 31.823 -0.597 0.000 0.997 33 V HN 0.304 nan 8.190 nan 0.000 0.436 34 S N 4.849 120.330 115.700 -0.364 0.000 2.599 34 S HA 0.579 5.049 4.470 0.001 0.000 0.294 34 S C -1.019 173.438 174.600 -0.239 0.000 1.094 34 S CA -0.780 57.282 58.200 -0.231 0.000 0.931 34 S CB 1.798 64.914 63.200 -0.140 0.000 1.093 34 S HN 0.777 nan 8.310 nan 0.000 0.488 35 K N 2.382 122.673 120.400 -0.181 0.000 2.449 35 K HA 0.491 4.811 4.320 0.001 0.000 0.257 35 K C -1.351 175.214 176.600 -0.059 0.000 0.989 35 K CA -0.351 55.825 56.287 -0.184 0.000 0.916 35 K CB 0.256 32.565 32.500 -0.319 0.000 1.136 35 K HN 0.543 nan 8.250 nan 0.000 0.439 36 L N 3.007 124.245 121.223 0.026 0.000 2.343 36 L HA 0.359 4.700 4.340 0.001 0.000 0.275 36 L C -0.013 176.961 176.870 0.174 0.000 1.056 36 L CA -0.694 54.210 54.840 0.106 0.000 0.804 36 L CB 1.642 43.782 42.059 0.134 0.000 1.203 36 L HN 0.597 nan 8.230 nan 0.000 0.440 37 Q N 2.847 122.746 119.800 0.165 0.000 2.394 37 Q HA 0.302 4.643 4.340 0.001 0.000 0.259 37 Q C 0.352 176.396 176.000 0.074 0.000 1.021 37 Q CA -0.362 55.515 55.803 0.123 0.000 0.805 37 Q CB 1.232 30.028 28.738 0.098 0.000 1.226 37 Q HN 0.756 nan 8.270 nan 0.000 0.476 38 I N 0.268 120.864 120.570 0.043 0.000 3.793 38 I HA 0.534 4.705 4.170 0.001 0.000 0.315 38 I C 0.551 176.703 176.117 0.059 0.000 1.275 38 I CA 0.150 61.488 61.300 0.063 0.000 1.214 38 I CB 0.462 38.466 38.000 0.007 0.000 1.018 38 I HN 0.530 nan 8.210 nan 0.000 0.439 39 G N 0.948 109.758 108.800 0.016 0.000 2.341 39 G HA2 0.502 4.463 3.960 0.001 0.000 0.299 39 G HA3 0.502 4.463 3.960 0.001 0.000 0.299 39 G C -1.603 173.281 174.900 -0.027 0.000 1.274 39 G CA -1.121 43.983 45.100 0.006 0.000 0.853 39 G HN 0.133 nan 8.290 nan 0.000 0.493 40 R N 0.261 120.753 120.500 -0.014 0.000 2.532 40 R HA 0.605 4.945 4.340 0.001 0.000 0.297 40 R C 0.484 176.789 176.300 0.009 0.000 0.984 40 R CA -0.368 55.721 56.100 -0.019 0.000 0.884 40 R CB 2.037 32.324 30.300 -0.022 0.000 1.182 40 R HN 0.886 nan 8.270 nan 0.000 0.442 41 S N 1.488 117.207 115.700 0.031 0.000 2.598 41 S HA -0.077 4.394 4.470 0.001 0.000 0.256 41 S C 1.125 175.781 174.600 0.094 0.000 1.350 41 S CA -0.301 57.948 58.200 0.081 0.000 0.984 41 S CB 0.361 63.627 63.200 0.109 0.000 0.930 41 S HN 0.707 nan 8.310 nan 0.000 0.577 42 Y N 1.126 121.437 120.300 0.019 0.000 2.165 42 Y HA -0.109 4.441 4.550 0.001 0.000 0.286 42 Y C 2.117 178.026 175.900 0.016 0.000 1.155 42 Y CA 2.236 60.344 58.100 0.013 0.000 1.164 42 Y CB -0.317 38.151 38.460 0.014 0.000 0.978 42 Y HN 0.817 nan 8.280 nan 0.000 0.513 43 E N -0.695 119.580 120.200 0.125 0.000 2.463 43 E HA 0.145 4.495 4.350 0.001 0.000 0.191 43 E C 1.327 177.927 176.600 -0.001 0.000 1.083 43 E CA 0.454 56.880 56.400 0.044 0.000 0.872 43 E CB -0.180 29.591 29.700 0.118 0.000 0.966 43 E HN 0.683 nan 8.360 nan 0.000 0.491 44 G N 2.098 110.888 108.800 -0.017 0.000 2.176 44 G HA2 -0.324 3.636 3.960 0.001 0.000 0.253 44 G HA3 -0.324 3.636 3.960 0.001 0.000 0.253 44 G C 0.296 175.202 174.900 0.009 0.000 0.979 44 G CA -0.096 44.993 45.100 -0.017 0.000 0.641 44 G HN 0.207 nan 8.290 nan 0.000 0.530 45 R N 1.374 121.898 120.500 0.039 0.000 2.679 45 R HA 0.424 4.764 4.340 0.001 0.000 0.269 45 R C -1.999 174.296 176.300 -0.009 0.000 1.076 45 R CA -0.967 55.166 56.100 0.054 0.000 1.160 45 R CB 0.439 30.809 30.300 0.117 0.000 1.054 45 R HN 0.221 nan 8.270 nan 0.000 0.507 46 P HA 0.121 nan 4.420 nan 0.000 0.277 46 P C -0.613 176.454 177.300 -0.388 0.000 1.240 46 P CA 0.064 62.958 63.100 -0.343 0.000 0.798 46 P CB 0.762 32.056 31.700 -0.677 0.000 0.979 47 I N 2.752 123.112 120.570 -0.349 0.000 2.359 47 I HA 0.244 4.415 4.170 0.001 0.000 0.284 47 I C -0.351 175.641 176.117 -0.208 0.000 1.018 47 I CA -0.808 60.391 61.300 -0.170 0.000 1.173 47 I CB 0.495 38.484 38.000 -0.019 0.000 1.326 47 I HN 0.225 nan 8.210 nan 0.000 0.462 48 Y N 5.442 125.726 120.300 -0.026 0.000 2.330 48 Y HA 0.558 5.108 4.550 0.001 0.000 0.336 48 Y C 0.114 176.003 175.900 -0.018 0.000 1.036 48 Y CA -1.006 57.046 58.100 -0.080 0.000 1.125 48 Y CB 1.578 39.903 38.460 -0.225 0.000 1.194 48 Y HN 0.146 nan 8.280 nan 0.000 0.469 49 V N 5.173 125.179 119.914 0.154 0.000 2.531 49 V HA 0.384 4.505 4.120 0.001 0.000 0.301 49 V C -0.376 175.741 176.094 0.038 0.000 1.034 49 V CA -1.084 61.259 62.300 0.072 0.000 0.865 49 V CB 1.839 33.680 31.823 0.029 0.000 0.995 49 V HN 0.571 nan 8.190 nan 0.000 0.424 50 L N 4.390 125.616 121.223 0.006 0.000 2.305 50 L HA 0.541 4.881 4.340 0.001 0.000 0.281 50 L C 0.168 176.901 176.870 -0.228 0.000 1.085 50 L CA -0.243 54.500 54.840 -0.161 0.000 0.813 50 L CB 0.951 42.904 42.059 -0.177 0.000 1.157 50 L HN 0.573 nan 8.230 nan 0.000 0.436 51 K N 3.233 123.386 120.400 -0.411 0.000 2.235 51 K HA 0.475 4.796 4.320 0.001 0.000 0.266 51 K C -1.514 174.692 176.600 -0.658 0.000 0.980 51 K CA -0.502 55.462 56.287 -0.538 0.000 0.849 51 K CB 0.940 33.200 32.500 -0.400 0.000 1.098 51 K HN 0.265 nan 8.250 nan 0.000 0.445 52 F N 2.201 121.943 119.950 -0.346 0.000 2.402 52 F HA 0.357 4.884 4.527 0.001 0.000 0.355 52 F C 0.332 175.944 175.800 -0.314 0.000 1.123 52 F CA -0.350 57.500 58.000 -0.250 0.000 1.021 52 F CB 2.001 40.897 39.000 -0.174 0.000 1.160 52 F HN 0.392 nan 8.300 nan 0.000 0.451 53 S N 0.737 116.338 115.700 -0.164 0.000 2.550 53 S HA 0.542 5.012 4.470 0.001 0.000 0.270 53 S C 0.069 174.544 174.600 -0.208 0.000 1.145 53 S CA -0.317 57.775 58.200 -0.180 0.000 0.852 53 S CB 1.482 64.597 63.200 -0.142 0.000 1.119 53 S HN 0.677 nan 8.310 nan 0.000 0.465 54 T N -0.104 114.328 114.554 -0.203 0.000 3.182 54 T HA 0.653 5.004 4.350 0.001 0.000 0.277 54 T C 0.840 175.486 174.700 -0.089 0.000 1.013 54 T CA 0.455 62.442 62.100 -0.188 0.000 0.900 54 T CB -0.187 68.538 68.868 -0.239 0.000 1.098 54 T HN 1.593 nan 8.240 nan 0.000 0.543 55 G N -0.361 108.397 108.800 -0.070 0.000 2.293 55 G HA2 0.477 4.437 3.960 0.001 0.000 0.282 55 G HA3 0.477 4.437 3.960 0.001 0.000 0.282 55 G C 0.047 174.935 174.900 -0.021 0.000 1.299 55 G CA -0.133 44.945 45.100 -0.036 0.000 1.018 55 G HN 1.702 nan 8.290 nan 0.000 0.478 56 G N -1.824 106.969 108.800 -0.012 0.000 2.860 56 G HA2 0.293 4.253 3.960 0.001 0.000 0.553 56 G HA3 0.293 4.253 3.960 0.001 0.000 0.553 56 G C 1.099 175.999 174.900 0.000 0.000 1.439 56 G CA 1.018 46.115 45.100 -0.005 0.000 0.879 56 G HN 2.310 nan 8.290 nan 0.000 0.545 57 S N -0.776 114.922 115.700 -0.004 0.000 2.438 57 S HA 0.226 4.696 4.470 0.001 0.000 0.220 57 S C 1.044 175.637 174.600 -0.012 0.000 1.045 57 S CA 1.163 59.359 58.200 -0.007 0.000 0.940 57 S CB 0.376 63.565 63.200 -0.018 0.000 0.863 57 S HN 1.202 nan 8.310 nan 0.000 0.539 58 N N 1.056 119.731 118.700 -0.041 0.000 2.664 58 N HA 0.349 5.090 4.740 0.001 0.000 0.287 58 N C -1.003 174.477 175.510 -0.050 0.000 1.869 58 N CA -0.270 52.717 53.050 -0.105 0.000 0.832 58 N CB 0.454 38.799 38.487 -0.237 0.000 1.293 58 N HN 0.204 nan 8.380 nan 0.000 0.498 59 R N 0.610 121.129 120.500 0.032 0.000 2.811 59 R HA 0.144 4.484 4.340 0.001 0.000 0.265 59 R C -2.130 174.230 176.300 0.099 0.000 1.026 59 R CA -0.944 55.186 56.100 0.050 0.000 1.142 59 R CB 0.038 30.366 30.300 0.047 0.000 1.027 59 R HN 0.252 nan 8.270 nan 0.000 0.465 60 P HA -0.024 nan 4.420 nan 0.000 0.267 60 P C -1.259 176.109 177.300 0.113 0.000 1.201 60 P CA 0.578 63.732 63.100 0.091 0.000 0.775 60 P CB 0.849 32.596 31.700 0.079 0.000 0.854 61 A N 2.308 125.179 122.820 0.085 0.000 2.594 61 A HA 0.749 5.070 4.320 0.001 0.000 0.291 61 A C -1.316 176.487 177.584 0.364 0.000 1.105 61 A CA -0.555 51.575 52.037 0.155 0.000 0.694 61 A CB 0.917 19.963 19.000 0.077 0.000 1.291 61 A HN 0.377 nan 8.150 nan 0.000 0.410 62 I N 1.043 121.903 120.570 0.484 0.000 2.441 62 I HA 0.369 4.539 4.170 0.001 0.000 0.295 62 I C -0.562 175.993 176.117 0.731 0.000 0.994 62 I CA -0.254 61.381 61.300 0.558 0.000 1.144 62 I CB 1.618 39.821 38.000 0.338 0.000 1.314 62 I HN 0.730 nan 8.210 nan 0.000 0.445 63 W N 8.064 129.658 121.300 0.490 0.000 2.478 63 W HA 0.683 5.343 4.660 0.000 0.000 0.318 63 W C -1.776 174.794 176.519 0.084 0.000 1.062 63 W CA -0.772 56.712 57.345 0.231 0.000 1.210 63 W CB 1.310 30.621 29.460 -0.248 0.000 1.325 63 W HN 0.324 nan 8.180 nan 0.000 0.496 64 I N 6.039 126.236 120.570 -0.621 0.000 2.468 64 I HA 0.116 4.286 4.170 0.001 0.000 0.285 64 I C -0.849 174.981 176.117 -0.478 0.000 1.039 64 I CA -0.537 60.583 61.300 -0.299 0.000 1.074 64 I CB 1.824 39.853 38.000 0.048 0.000 1.228 64 I HN 0.332 nan 8.210 nan 0.000 0.436 65 D N 6.650 126.933 120.400 -0.195 0.000 2.350 65 D HA 0.835 5.475 4.640 0.001 0.000 0.238 65 D C -0.918 175.417 176.300 0.058 0.000 0.989 65 D CA -0.475 53.514 54.000 -0.019 0.000 0.921 65 D CB 2.036 43.021 40.800 0.308 0.000 1.297 65 D HN 0.228 nan 8.370 nan 0.000 0.490 66 L N -0.532 120.712 121.223 0.035 0.000 2.403 66 L HA 0.723 5.064 4.340 0.001 0.000 0.253 66 L C 1.124 177.984 176.870 -0.018 0.000 1.045 66 L CA -0.675 54.165 54.840 -0.001 0.000 0.845 66 L CB 1.914 43.957 42.059 -0.027 0.000 1.447 66 L HN 0.789 nan 8.230 nan 0.000 0.411 67 G N 0.251 109.028 108.800 -0.039 0.000 2.203 67 G HA2 -0.320 3.640 3.960 0.001 0.000 0.263 67 G HA3 -0.320 3.640 3.960 0.001 0.000 0.263 67 G C 0.826 175.741 174.900 0.025 0.000 1.012 67 G CA 0.981 46.072 45.100 -0.016 0.000 0.749 67 G HN 0.741 nan 8.290 nan 0.000 0.512 68 I N -0.727 119.824 120.570 -0.032 0.000 2.226 68 I HA 0.009 4.179 4.170 0.001 0.000 0.245 68 I C 1.268 177.380 176.117 -0.009 0.000 1.100 68 I CA 1.006 62.304 61.300 -0.003 0.000 1.374 68 I CB 0.112 38.112 38.000 -0.000 0.000 1.057 68 I HN 0.405 nan 8.210 nan 0.000 0.413 69 H N 0.224 119.340 119.070 0.077 0.000 2.741 69 H HA 0.144 4.700 4.556 0.001 0.000 0.282 69 H C 1.581 176.982 175.328 0.123 0.000 1.122 69 H CA 0.067 56.175 56.048 0.101 0.000 1.293 69 H CB 0.898 30.735 29.762 0.124 0.000 1.415 69 H HN 0.273 nan 8.280 nan 0.000 0.472 70 S N 3.767 119.657 115.700 0.317 0.000 2.381 70 S HA -0.383 4.087 4.470 0.001 0.000 0.230 70 S C 2.015 176.902 174.600 0.477 0.000 1.052 70 S CA 1.664 60.123 58.200 0.431 0.000 1.068 70 S CB -0.235 63.294 63.200 0.549 0.000 0.918 70 S HN 0.796 nan 8.310 nan 0.000 0.448 71 R N 2.027 122.664 120.500 0.228 0.000 2.303 71 R HA 0.007 4.347 4.340 0.001 0.000 0.225 71 R C 0.313 176.646 176.300 0.054 0.000 1.114 71 R CA 1.350 57.454 56.100 0.007 0.000 1.007 71 R CB -0.759 29.375 30.300 -0.276 0.000 0.861 71 R HN 0.504 nan 8.270 nan 0.000 0.471 72 E N 0.921 121.258 120.200 0.227 0.000 2.261 72 E HA -0.022 4.328 4.350 0.001 0.000 0.308 72 E C -0.219 176.632 176.600 0.419 0.000 1.400 72 E CA -0.533 56.065 56.400 0.330 0.000 1.542 72 E CB -0.053 29.847 29.700 0.333 0.000 1.369 72 E HN 0.339 nan 8.360 nan 0.000 0.493 73 W N 0.490 121.859 121.300 0.116 0.000 2.313 73 W HA -0.215 4.445 4.660 0.001 0.000 0.293 73 W C 1.811 178.449 176.519 0.199 0.000 1.216 73 W CA 0.371 57.773 57.345 0.096 0.000 1.223 73 W CB -0.549 28.776 29.460 -0.225 0.000 1.138 73 W HN 0.429 nan 8.180 nan 0.000 0.535 74 I N 1.100 121.930 120.570 0.434 0.000 2.454 74 I HA -0.261 3.910 4.170 0.001 0.000 0.254 74 I C 2.523 178.763 176.117 0.206 0.000 1.156 74 I CA 2.337 63.864 61.300 0.377 0.000 1.433 74 I CB -0.858 37.314 38.000 0.287 0.000 1.082 74 I HN 0.034 nan 8.210 nan 0.000 0.432 75 T N -2.178 112.487 114.554 0.184 0.000 2.812 75 T HA -0.177 4.173 4.350 0.001 0.000 0.264 75 T C 1.807 176.497 174.700 -0.017 0.000 1.042 75 T CA 1.331 63.471 62.100 0.067 0.000 1.140 75 T CB -0.471 68.447 68.868 0.083 0.000 0.870 75 T HN 0.352 nan 8.240 nan 0.000 0.445 76 Q N 1.537 121.336 119.800 -0.003 0.000 2.119 76 Q HA 0.331 4.671 4.340 0.001 0.000 0.201 76 Q C 2.687 178.665 176.000 -0.036 0.000 0.972 76 Q CA 1.548 57.291 55.803 -0.100 0.000 0.847 76 Q CB -0.818 27.743 28.738 -0.295 0.000 0.903 76 Q HN 0.726 nan 8.270 nan 0.000 0.433 77 A N -0.077 122.784 122.820 0.069 0.000 1.933 77 A HA -0.185 4.135 4.320 0.001 0.000 0.218 77 A C 2.185 179.745 177.584 -0.040 0.000 1.175 77 A CA 1.920 53.994 52.037 0.062 0.000 0.628 77 A CB -0.845 18.213 19.000 0.096 0.000 0.814 77 A HN 0.368 nan 8.150 nan 0.000 0.444 78 T N -0.500 113.967 114.554 -0.145 0.000 2.904 78 T HA 0.044 4.395 4.350 0.001 0.000 0.267 78 T C 1.912 176.234 174.700 -0.630 0.000 1.059 78 T CA 1.101 62.965 62.100 -0.393 0.000 1.137 78 T CB -0.374 68.213 68.868 -0.469 0.000 0.879 78 T HN 0.571 nan 8.240 nan 0.000 0.467 79 G N 1.116 109.681 108.800 -0.391 0.000 2.402 79 G HA2 -0.151 3.810 3.960 0.001 0.000 0.216 79 G HA3 -0.151 3.810 3.960 0.001 0.000 0.216 79 G C 1.650 176.456 174.900 -0.157 0.000 1.162 79 G CA 0.696 45.635 45.100 -0.267 0.000 0.777 79 G HN 0.430 nan 8.290 nan 0.000 0.539 80 V N -0.710 119.116 119.914 -0.146 0.000 2.427 80 V HA -0.110 4.011 4.120 0.001 0.000 0.248 80 V C 2.206 178.222 176.094 -0.130 0.000 1.051 80 V CA 1.579 63.720 62.300 -0.264 0.000 1.048 80 V CB -0.477 31.085 31.823 -0.436 0.000 0.666 80 V HN 0.607 nan 8.190 nan 0.000 0.456 81 W N -0.114 121.055 121.300 -0.217 0.000 2.381 81 W HA -0.118 4.542 4.660 0.001 0.000 0.301 81 W C 2.211 178.539 176.519 -0.318 0.000 1.205 81 W CA 1.196 58.390 57.345 -0.252 0.000 1.285 81 W CB -0.222 29.115 29.460 -0.204 0.000 1.133 81 W HN 0.200 nan 8.180 nan 0.000 0.521 82 F N 0.695 120.455 119.950 -0.317 0.000 2.102 82 F HA -0.157 4.370 4.527 0.001 0.000 0.298 82 F C 2.524 177.404 175.800 -1.533 0.000 1.105 82 F CA 1.402 58.851 58.000 -0.918 0.000 1.239 82 F CB -1.746 36.813 39.000 -0.734 0.000 0.991 82 F HN -0.013 nan 8.300 nan 0.000 0.474 83 A N -0.244 122.168 122.820 -0.680 0.000 1.908 83 A HA -0.259 4.062 4.320 0.001 0.000 0.218 83 A C 2.244 179.628 177.584 -0.333 0.000 1.181 83 A CA 2.142 53.916 52.037 -0.437 0.000 0.627 83 A CB -0.647 18.488 19.000 0.224 0.000 0.818 83 A HN 0.241 nan 8.150 nan 0.000 0.445 84 K N 0.472 120.702 120.400 -0.284 0.000 2.001 84 K HA -0.158 4.162 4.320 0.001 0.000 0.208 84 K C 2.001 178.244 176.600 -0.595 0.000 1.048 84 K CA 2.083 58.177 56.287 -0.321 0.000 0.932 84 K CB -0.348 31.878 32.500 -0.456 0.000 0.715 84 K HN 0.269 nan 8.250 nan 0.000 0.437 85 K N 0.088 119.911 120.400 -0.961 0.000 2.059 85 K HA -0.162 4.159 4.320 0.001 0.000 0.212 85 K C 1.875 178.003 176.600 -0.788 0.000 1.050 85 K CA 1.885 57.527 56.287 -1.074 0.000 0.927 85 K CB -0.721 30.874 32.500 -1.508 0.000 0.714 85 K HN 0.143 nan 8.250 nan 0.000 0.447 86 F N 1.244 120.653 119.950 -0.903 0.000 2.091 86 F HA -0.189 4.339 4.527 0.001 0.000 0.299 86 F C 2.620 178.255 175.800 -0.275 0.000 1.103 86 F CA 1.850 59.377 58.000 -0.789 0.000 1.228 86 F CB -1.837 36.701 39.000 -0.770 0.000 0.984 86 F HN 0.382 nan 8.300 nan 0.000 0.477 87 T N -2.193 112.298 114.554 -0.105 0.000 2.962 87 T HA -0.112 4.238 4.350 0.001 0.000 0.270 87 T C 1.523 176.147 174.700 -0.126 0.000 1.088 87 T CA 1.261 63.237 62.100 -0.206 0.000 1.127 87 T CB -0.176 68.272 68.868 -0.700 0.000 0.883 87 T HN 0.172 nan 8.240 nan 0.000 0.493 88 E N 1.186 121.284 120.200 -0.170 0.000 2.250 88 E HA 0.096 4.447 4.350 0.001 0.000 0.192 88 E C 1.788 178.349 176.600 -0.066 0.000 0.986 88 E CA 0.451 56.777 56.400 -0.122 0.000 0.849 88 E CB -0.262 29.305 29.700 -0.221 0.000 0.797 88 E HN 0.484 nan 8.360 nan 0.000 0.482 89 N N 0.127 118.782 118.700 -0.075 0.000 2.395 89 N HA -0.071 4.670 4.740 0.001 0.000 0.175 89 N C 0.113 175.776 175.510 0.255 0.000 1.029 89 N CA 0.065 53.135 53.050 0.033 0.000 0.897 89 N CB -0.090 38.332 38.487 -0.109 0.000 0.991 89 N HN 0.130 nan 8.380 nan 0.000 0.441 90 Y N 1.186 121.653 120.300 0.278 0.000 2.569 90 Y HA 0.296 4.846 4.550 0.001 0.000 0.332 90 Y C 1.435 177.395 175.900 0.099 0.000 1.120 90 Y CA 0.690 58.929 58.100 0.232 0.000 1.416 90 Y CB -0.048 38.511 38.460 0.166 0.000 1.210 90 Y HN 0.335 nan 8.280 nan 0.000 0.528 91 G N 4.443 112.840 108.800 -0.672 0.000 2.175 91 G HA2 -0.257 3.704 3.960 0.001 0.000 0.244 91 G HA3 -0.257 3.704 3.960 0.001 0.000 0.244 91 G C 0.621 175.408 174.900 -0.189 0.000 0.982 91 G CA 0.558 45.361 45.100 -0.496 0.000 0.641 91 G HN 0.561 nan 8.290 nan 0.000 0.527 92 Q N -0.537 119.209 119.800 -0.090 0.000 2.342 92 Q HA 0.184 4.524 4.340 0.001 0.000 0.261 92 Q C 0.512 176.512 176.000 -0.000 0.000 0.841 92 Q CA 0.150 55.933 55.803 -0.033 0.000 0.969 92 Q CB 0.321 29.053 28.738 -0.011 0.000 1.136 92 Q HN 0.522 nan 8.270 nan 0.000 0.528 93 N N 2.271 120.995 118.700 0.040 0.000 2.511 93 N HA 0.187 4.928 4.740 0.001 0.000 0.249 93 N C -2.244 173.306 175.510 0.068 0.000 0.971 93 N CA -1.678 51.419 53.050 0.079 0.000 0.938 93 N CB 2.218 40.801 38.487 0.159 0.000 1.131 93 N HN -0.269 nan 8.380 nan 0.000 0.505 94 P HA -0.153 nan 4.420 nan 0.000 0.217 94 P C 1.393 178.706 177.300 0.022 0.000 1.148 94 P CA 1.069 64.171 63.100 0.003 0.000 0.834 94 P CB 0.436 32.133 31.700 -0.005 0.000 0.783 95 S N -1.897 113.839 115.700 0.059 0.000 2.345 95 S HA -0.141 4.330 4.470 0.001 0.000 0.219 95 S C 1.796 176.466 174.600 0.116 0.000 1.031 95 S CA 0.689 58.927 58.200 0.065 0.000 0.984 95 S CB -1.063 62.172 63.200 0.057 0.000 0.874 95 S HN -0.014 nan 8.310 nan 0.000 0.451 96 F N 2.098 122.080 119.950 0.053 0.000 2.134 96 F HA 0.012 4.539 4.527 0.001 0.000 0.299 96 F C 2.684 178.542 175.800 0.097 0.000 1.097 96 F CA 2.040 60.098 58.000 0.097 0.000 1.264 96 F CB -1.177 37.930 39.000 0.179 0.000 1.001 96 F HN 0.256 nan 8.300 nan 0.000 0.479 97 T N -0.178 114.387 114.554 0.019 0.000 2.720 97 T HA -0.192 4.158 4.350 0.001 0.000 0.268 97 T C 2.153 176.824 174.700 -0.048 0.000 1.037 97 T CA 1.506 63.568 62.100 -0.063 0.000 1.144 97 T CB -0.634 68.106 68.868 -0.214 0.000 0.864 97 T HN 0.348 nan 8.240 nan 0.000 0.444 98 A N 0.428 123.215 122.820 -0.055 0.000 1.972 98 A HA 0.051 4.371 4.320 0.001 0.000 0.219 98 A C 2.235 179.770 177.584 -0.082 0.000 1.169 98 A CA 1.319 53.326 52.037 -0.050 0.000 0.635 98 A CB -0.606 18.372 19.000 -0.036 0.000 0.810 98 A HN 0.646 nan 8.150 nan 0.000 0.446 99 I N -0.787 119.696 120.570 -0.146 0.000 2.163 99 I HA -0.211 3.960 4.170 0.001 0.000 0.240 99 I C 2.420 178.392 176.117 -0.241 0.000 1.081 99 I CA 1.049 62.236 61.300 -0.188 0.000 1.353 99 I CB -0.276 37.592 38.000 -0.220 0.000 1.054 99 I HN 0.271 nan 8.210 nan 0.000 0.407 100 L N 0.409 121.399 121.223 -0.387 0.000 2.131 100 L HA -0.232 4.108 4.340 0.001 0.000 0.210 100 L C 1.965 178.731 176.870 -0.174 0.000 1.092 100 L CA 1.231 55.856 54.840 -0.359 0.000 0.759 100 L CB -0.540 41.181 42.059 -0.564 0.000 0.903 100 L HN 0.294 nan 8.230 nan 0.000 0.435 101 D N -0.909 119.464 120.400 -0.045 0.000 2.221 101 D HA -0.154 4.487 4.640 0.001 0.000 0.204 101 D C 2.144 178.426 176.300 -0.031 0.000 0.982 101 D CA 1.184 55.186 54.000 0.003 0.000 0.857 101 D CB 0.223 41.045 40.800 0.037 0.000 0.934 101 D HN 0.162 nan 8.370 nan 0.000 0.475 102 S N -1.398 114.273 115.700 -0.048 0.000 2.539 102 S HA 0.260 4.730 4.470 0.001 0.000 0.226 102 S C 0.776 175.360 174.600 -0.027 0.000 1.054 102 S CA -0.116 58.065 58.200 -0.032 0.000 0.910 102 S CB 1.141 64.326 63.200 -0.026 0.000 0.818 102 S HN 0.074 nan 8.310 nan 0.000 0.490 103 M N 1.215 120.786 119.600 -0.048 0.000 2.644 103 M HA 0.474 4.954 4.480 0.001 0.000 0.304 103 M C -1.682 174.594 176.300 -0.040 0.000 1.215 103 M CA -0.812 54.479 55.300 -0.015 0.000 0.871 103 M CB 1.657 34.260 32.600 0.006 0.000 1.740 103 M HN -0.145 nan 8.290 nan 0.000 0.464 104 D N 1.453 121.872 120.400 0.033 0.000 2.181 104 D HA 0.651 5.291 4.640 0.001 0.000 0.248 104 D C -0.950 175.371 176.300 0.035 0.000 1.020 104 D CA -0.115 53.878 54.000 -0.013 0.000 0.891 104 D CB 1.684 42.531 40.800 0.079 0.000 1.187 104 D HN 0.371 nan 8.370 nan 0.000 0.443 105 I N 1.335 121.853 120.570 -0.086 0.000 2.433 105 I HA 0.329 4.499 4.170 0.001 0.000 0.292 105 I C -0.810 175.306 176.117 -0.002 0.000 1.001 105 I CA -0.775 60.556 61.300 0.052 0.000 1.119 105 I CB 1.215 39.142 38.000 -0.122 0.000 1.289 105 I HN 0.083 nan 8.210 nan 0.000 0.438 106 F N 6.747 126.858 119.950 0.269 0.000 2.403 106 F HA 0.449 4.976 4.527 0.001 0.000 0.355 106 F C -0.366 175.348 175.800 -0.143 0.000 1.119 106 F CA -0.638 57.463 58.000 0.168 0.000 1.007 106 F CB 1.504 40.722 39.000 0.364 0.000 1.194 106 F HN 0.213 nan 8.300 nan 0.000 0.443 107 L N 4.159 125.454 121.223 0.120 0.000 2.280 107 L HA 0.448 4.788 4.340 0.001 0.000 0.287 107 L C -0.384 176.442 176.870 -0.073 0.000 1.023 107 L CA -0.214 54.651 54.840 0.041 0.000 0.819 107 L CB 1.246 43.528 42.059 0.371 0.000 1.212 107 L HN 0.624 nan 8.230 nan 0.000 0.420 108 E N 4.899 124.956 120.200 -0.239 0.000 2.101 108 E HA 0.250 4.600 4.350 0.001 0.000 0.260 108 E C 0.369 176.972 176.600 0.005 0.000 0.897 108 E CA -0.223 56.128 56.400 -0.082 0.000 0.744 108 E CB 0.786 30.457 29.700 -0.048 0.000 1.140 108 E HN 0.809 nan 8.360 nan 0.000 0.419 109 I N 3.034 123.639 120.570 0.058 0.000 2.333 109 I HA -0.066 4.105 4.170 0.001 0.000 0.246 109 I C 0.442 176.550 176.117 -0.016 0.000 1.106 109 I CA 0.533 61.849 61.300 0.027 0.000 1.411 109 I CB 0.408 38.438 38.000 0.051 0.000 1.082 109 I HN 0.302 nan 8.210 nan 0.000 0.420 110 V N 1.302 121.246 119.914 0.050 0.000 2.257 110 V HA 0.130 4.251 4.120 0.001 0.000 0.269 110 V C 0.844 176.996 176.094 0.097 0.000 1.040 110 V CA -0.097 62.199 62.300 -0.007 0.000 0.813 110 V CB 0.589 32.416 31.823 0.007 0.000 1.065 110 V HN 0.194 nan 8.190 nan 0.000 0.457 111 T N 1.721 116.329 114.554 0.089 0.000 3.055 111 T HA -0.029 4.321 4.350 0.001 0.000 0.265 111 T C 0.941 175.731 174.700 0.150 0.000 1.111 111 T CA 1.056 63.246 62.100 0.151 0.000 1.118 111 T CB -0.202 68.773 68.868 0.178 0.000 0.909 111 T HN 0.690 nan 8.240 nan 0.000 0.501 112 N N 0.710 119.497 118.700 0.145 0.000 2.725 112 N HA 0.157 4.898 4.740 0.001 0.000 0.248 112 N C -2.711 172.938 175.510 0.232 0.000 1.402 112 N CA -1.588 51.572 53.050 0.182 0.000 0.766 112 N CB 1.596 40.199 38.487 0.193 0.000 1.223 112 N HN -0.087 nan 8.380 nan 0.000 0.515 113 P HA -0.050 nan 4.420 nan 0.000 0.217 113 P C 0.592 178.051 177.300 0.266 0.000 1.150 113 P CA 1.207 64.456 63.100 0.248 0.000 0.832 113 P CB 0.233 32.059 31.700 0.211 0.000 0.787 114 N N -0.603 118.231 118.700 0.222 0.000 2.084 114 N HA -0.116 4.624 4.740 0.001 0.000 0.190 114 N C 2.048 177.701 175.510 0.239 0.000 1.030 114 N CA 1.169 54.336 53.050 0.195 0.000 0.849 114 N CB -0.740 37.843 38.487 0.161 0.000 1.012 114 N HN 0.143 nan 8.380 nan 0.000 0.423 115 G N 0.568 109.561 108.800 0.321 0.000 2.402 115 G HA2 -0.245 3.715 3.960 0.001 0.000 0.216 115 G HA3 -0.245 3.715 3.960 0.001 0.000 0.216 115 G C 1.239 176.463 174.900 0.540 0.000 1.162 115 G CA 0.155 45.541 45.100 0.477 0.000 0.777 115 G HN 0.215 nan 8.290 nan 0.000 0.539 116 F N 2.513 122.653 119.950 0.317 0.000 2.134 116 F HA 0.060 4.588 4.527 0.001 0.000 0.299 116 F C 2.761 178.772 175.800 0.351 0.000 1.097 116 F CA 0.889 59.084 58.000 0.324 0.000 1.264 116 F CB -0.420 38.696 39.000 0.194 0.000 1.001 116 F HN 0.229 nan 8.300 nan 0.000 0.479 117 A N -0.381 122.577 122.820 0.230 0.000 1.902 117 A HA -0.226 4.094 4.320 0.001 0.000 0.217 117 A C 2.186 179.852 177.584 0.137 0.000 1.181 117 A CA 1.579 53.671 52.037 0.092 0.000 0.623 117 A CB -1.603 17.460 19.000 0.105 0.000 0.818 117 A HN 0.428 nan 8.150 nan 0.000 0.443 118 F N 1.849 121.810 119.950 0.018 0.000 2.171 118 F HA -0.195 4.333 4.527 0.000 0.000 0.300 118 F C 2.826 178.634 175.800 0.013 0.000 1.090 118 F CA 2.293 60.251 58.000 -0.070 0.000 1.293 118 F CB -0.496 38.329 39.000 -0.292 0.000 1.013 118 F HN 0.382 nan 8.300 nan 0.000 0.486 119 T N -3.127 111.574 114.554 0.246 0.000 2.833 119 T HA -0.219 4.131 4.350 0.001 0.000 0.269 119 T C 1.981 176.709 174.700 0.046 0.000 1.054 119 T CA 1.750 63.952 62.100 0.170 0.000 1.135 119 T CB -0.737 68.353 68.868 0.369 0.000 0.869 119 T HN 0.414 nan 8.240 nan 0.000 0.466 120 H N 1.265 120.369 119.070 0.056 0.000 2.372 120 H HA 0.098 4.655 4.556 0.001 0.000 0.301 120 H C 2.903 178.184 175.328 -0.079 0.000 1.065 120 H CA 1.791 57.846 56.048 0.012 0.000 1.364 120 H CB -0.028 29.627 29.762 -0.178 0.000 1.406 120 H HN 0.639 nan 8.280 nan 0.000 0.521 121 S N -0.459 115.220 115.700 -0.036 0.000 2.486 121 S HA 0.035 4.505 4.470 0.001 0.000 0.220 121 S C 1.495 175.933 174.600 -0.270 0.000 1.011 121 S CA 0.402 58.524 58.200 -0.130 0.000 0.921 121 S CB 0.586 63.717 63.200 -0.115 0.000 0.785 121 S HN 0.289 nan 8.310 nan 0.000 0.517 122 E N 0.358 120.257 120.200 -0.501 0.000 2.583 122 E HA 0.233 4.584 4.350 0.001 0.000 0.204 122 E C -0.642 175.646 176.600 -0.519 0.000 0.860 122 E CA 0.102 56.115 56.400 -0.646 0.000 1.473 122 E CB 0.418 29.382 29.700 -1.228 0.000 1.469 122 E HN 0.457 nan 8.360 nan 0.000 0.788 123 N N 0.726 119.128 118.700 -0.498 0.000 2.629 123 N HA 0.083 4.823 4.740 0.001 0.000 0.277 123 N C 0.171 175.669 175.510 -0.022 0.000 1.188 123 N CA -0.040 52.922 53.050 -0.146 0.000 0.835 123 N CB 1.333 39.857 38.487 0.062 0.000 1.420 123 N HN -0.191 nan 8.380 nan 0.000 0.542 124 R N 3.110 123.545 120.500 -0.108 0.000 2.117 124 R HA 0.067 4.407 4.340 0.001 0.000 0.243 124 R C 0.609 176.793 176.300 -0.194 0.000 1.143 124 R CA 1.733 57.691 56.100 -0.236 0.000 0.968 124 R CB -0.261 29.841 30.300 -0.331 0.000 0.863 124 R HN 0.685 nan 8.270 nan 0.000 0.444 125 L N 0.091 121.284 121.223 -0.051 0.000 2.728 125 L HA 0.191 4.532 4.340 0.001 0.000 0.235 125 L C 0.204 177.095 176.870 0.034 0.000 1.197 125 L CA -0.743 54.066 54.840 -0.052 0.000 0.992 125 L CB -0.185 41.859 42.059 -0.025 0.000 1.263 125 L HN 0.226 nan 8.230 nan 0.000 0.484 126 W N 2.811 124.124 121.300 0.022 0.000 2.210 126 W HA 0.026 4.687 4.660 0.001 0.000 0.330 126 W C 1.059 177.607 176.519 0.048 0.000 1.334 126 W CA 0.094 57.504 57.345 0.109 0.000 1.227 126 W CB 0.782 30.443 29.460 0.334 0.000 1.178 126 W HN 0.357 nan 8.180 nan 0.000 0.560 127 R N 3.002 123.139 120.500 -0.605 0.000 2.225 127 R HA 0.172 4.512 4.340 0.001 0.000 0.194 127 R C 0.304 176.502 176.300 -0.170 0.000 0.949 127 R CA -0.054 55.852 56.100 -0.324 0.000 1.088 127 R CB 0.085 30.141 30.300 -0.407 0.000 1.106 127 R HN 0.216 nan 8.270 nan 0.000 0.566 128 K N 1.538 121.606 120.400 -0.553 0.000 2.386 128 K HA 0.135 4.455 4.320 0.001 0.000 0.249 128 K C 0.296 177.031 176.600 0.225 0.000 1.055 128 K CA 0.184 56.381 56.287 -0.151 0.000 0.930 128 K CB 0.494 32.838 32.500 -0.261 0.000 1.230 128 K HN 0.168 nan 8.250 nan 0.000 0.507 129 T N -1.122 113.561 114.554 0.216 0.000 2.793 129 T HA 0.228 4.578 4.350 0.001 0.000 0.299 129 T C 0.789 175.650 174.700 0.268 0.000 1.038 129 T CA -0.609 61.624 62.100 0.221 0.000 0.948 129 T CB 0.555 69.470 68.868 0.078 0.000 1.231 129 T HN 0.337 nan 8.240 nan 0.000 0.538 130 R N 0.329 120.871 120.500 0.070 0.000 2.596 130 R HA 0.266 4.606 4.340 0.001 0.000 0.369 130 R C 0.627 176.753 176.300 -0.288 0.000 1.042 130 R CA -0.216 55.836 56.100 -0.081 0.000 1.120 130 R CB -0.212 30.014 30.300 -0.123 0.000 1.353 130 R HN 0.851 nan 8.270 nan 0.000 0.564 131 S N 0.116 115.521 115.700 -0.491 0.000 2.579 131 S HA 0.421 4.892 4.470 0.001 0.000 0.275 131 S C 0.802 175.054 174.600 -0.581 0.000 1.345 131 S CA -0.450 57.053 58.200 -1.162 0.000 1.031 131 S CB 1.411 64.101 63.200 -0.850 0.000 0.892 131 S HN 0.082 nan 8.310 nan 0.000 0.529 132 V N -2.396 117.207 119.914 -0.518 0.000 3.080 132 V HA 0.945 5.066 4.120 0.001 0.000 0.311 132 V C -0.450 175.648 176.094 0.007 0.000 1.389 132 V CA -0.621 61.604 62.300 -0.124 0.000 1.049 132 V CB 0.834 32.642 31.823 -0.026 0.000 1.078 132 V HN 1.300 nan 8.190 nan 0.000 0.468 133 T N -0.235 114.347 114.554 0.048 0.000 0.613 133 T HA 0.390 4.741 4.350 0.001 0.000 0.768 133 T C -0.443 174.296 174.700 0.064 0.000 0.991 133 T CA 0.896 63.042 62.100 0.076 0.000 4.045 133 T CB -1.387 67.554 68.868 0.122 0.000 2.287 133 T HN 2.627 nan 8.240 nan 0.000 0.397 134 S N 1.879 117.611 115.700 0.054 0.000 4.174 134 S HA 0.207 4.678 4.470 0.001 0.000 0.251 134 S C -0.243 174.376 174.600 0.032 0.000 1.183 134 S CA 0.634 58.863 58.200 0.048 0.000 1.878 134 S CB -0.680 62.551 63.200 0.052 0.000 1.408 134 S HN 1.236 nan 8.310 nan 0.000 0.259 135 S N 0.835 116.547 115.700 0.021 0.000 2.952 135 S HA 0.518 4.988 4.470 0.001 0.000 0.251 135 S C -0.454 174.145 174.600 -0.003 0.000 1.021 135 S CA 0.291 58.497 58.200 0.011 0.000 1.067 135 S CB 0.907 64.113 63.200 0.010 0.000 1.002 135 S HN 0.720 nan 8.310 nan 0.000 0.574 136 S N 2.498 118.192 115.700 -0.009 0.000 2.509 136 S HA 0.499 4.969 4.470 0.001 0.000 0.297 136 S C 0.678 175.267 174.600 -0.018 0.000 1.118 136 S CA -0.814 57.369 58.200 -0.029 0.000 1.074 136 S CB 0.477 63.639 63.200 -0.063 0.000 1.038 136 S HN 0.360 nan 8.310 nan 0.000 0.498 137 L N 1.883 123.095 121.223 -0.019 0.000 2.653 137 L HA 0.451 4.792 4.340 0.001 0.000 0.231 137 L C -0.016 176.852 176.870 -0.003 0.000 1.153 137 L CA -0.110 54.726 54.840 -0.006 0.000 0.933 137 L CB -2.105 39.954 42.059 -0.001 0.000 1.175 137 L HN 0.386 nan 8.230 nan 0.000 0.473 138 c N 0.659 119.248 118.600 -0.019 0.000 2.366 138 c HA 0.719 5.289 4.570 0.001 0.000 0.345 138 c C 0.679 174.776 174.090 0.012 0.000 1.209 138 c CA -0.671 55.654 56.329 -0.005 0.000 2.050 138 c CB 2.417 44.889 42.510 -0.064 0.000 2.359 138 c HN 0.325 nan 8.230 nan 0.000 0.527 139 V N 3.595 123.559 119.914 0.085 0.000 2.604 139 V HA 0.939 5.059 4.120 0.001 0.000 0.305 139 V C -0.038 176.193 176.094 0.227 0.000 1.043 139 V CA 1.147 63.501 62.300 0.090 0.000 0.888 139 V CB 1.206 33.021 31.823 -0.014 0.000 0.995 139 V HN 1.643 nan 8.190 nan 0.000 0.429 140 G N 4.085 112.964 108.800 0.132 0.000 2.712 140 G HA2 0.109 4.069 3.960 0.001 0.000 0.686 140 G HA3 0.109 4.069 3.960 0.001 0.000 0.686 140 G C -1.286 173.698 174.900 0.140 0.000 1.181 140 G CA -0.311 44.888 45.100 0.164 0.000 0.762 140 G HN 1.419 nan 8.290 nan 0.000 0.641 141 V N 2.218 122.178 119.914 0.077 0.000 2.680 141 V HA 0.549 4.670 4.120 0.001 0.000 0.309 141 V C 0.011 176.130 176.094 0.042 0.000 1.052 141 V CA -0.657 61.664 62.300 0.035 0.000 0.908 141 V CB 1.958 33.734 31.823 -0.077 0.000 1.001 141 V HN 0.928 nan 8.190 nan 0.000 0.431 142 D N 3.059 123.494 120.400 0.058 0.000 2.342 142 D HA 0.225 4.865 4.640 0.001 0.000 0.260 142 D C 0.986 177.386 176.300 0.167 0.000 1.278 142 D CA 0.354 54.454 54.000 0.167 0.000 0.910 142 D CB 1.824 42.734 40.800 0.184 0.000 1.079 142 D HN 0.649 nan 8.370 nan 0.000 0.496 143 A N 4.599 127.500 122.820 0.135 0.000 2.019 143 A HA -0.212 4.108 4.320 0.001 0.000 0.219 143 A C 1.683 179.446 177.584 0.299 0.000 1.164 143 A CA 0.865 52.975 52.037 0.122 0.000 0.644 143 A CB -0.195 18.857 19.000 0.088 0.000 0.805 143 A HN 0.549 nan 8.150 nan 0.000 0.449 144 N N -0.451 118.382 118.700 0.221 0.000 2.455 144 N HA 0.108 4.848 4.740 0.001 0.000 0.258 144 N C 0.577 176.298 175.510 0.352 0.000 1.158 144 N CA 0.042 53.292 53.050 0.332 0.000 0.893 144 N CB 0.004 38.627 38.487 0.227 0.000 1.173 144 N HN 0.222 nan 8.380 nan 0.000 0.503 145 R N -1.127 119.590 120.500 0.362 0.000 2.504 145 R HA 0.189 4.529 4.340 0.001 0.000 0.341 145 R C 0.463 176.977 176.300 0.356 0.000 0.905 145 R CA -0.125 56.147 56.100 0.287 0.000 1.133 145 R CB -0.430 29.980 30.300 0.185 0.000 1.704 145 R HN 0.256 nan 8.270 nan 0.000 0.503 146 N N -0.227 118.701 118.700 0.381 0.000 2.299 146 N HA 0.009 4.749 4.740 0.001 0.000 0.187 146 N C -0.497 175.051 175.510 0.062 0.000 1.099 146 N CA -0.061 53.136 53.050 0.246 0.000 0.867 146 N CB 0.444 38.916 38.487 -0.025 0.000 0.974 146 N HN -0.038 nan 8.380 nan 0.000 0.477 147 W N 1.499 122.832 121.300 0.056 0.000 2.184 147 W HA 0.148 4.808 4.660 0.001 0.000 0.338 147 W C 0.682 177.214 176.519 0.023 0.000 1.257 147 W CA -0.468 56.843 57.345 -0.056 0.000 1.243 147 W CB 0.208 29.666 29.460 -0.003 0.000 1.122 147 W HN -0.054 nan 8.180 nan 0.000 0.585 148 D N 2.057 122.567 120.400 0.183 0.000 2.600 148 D HA 0.332 4.973 4.640 0.001 0.000 0.226 148 D C -0.785 175.699 176.300 0.308 0.000 1.119 148 D CA 0.285 54.406 54.000 0.202 0.000 1.051 148 D CB -0.575 40.340 40.800 0.191 0.000 1.106 148 D HN 0.372 nan 8.370 nan 0.000 0.491 149 A N 1.276 124.183 122.820 0.146 0.000 2.741 149 A HA 0.553 4.873 4.320 0.001 0.000 0.298 149 A C 0.846 178.110 177.584 -0.533 0.000 1.153 149 A CA -0.249 51.705 52.037 -0.138 0.000 0.816 149 A CB 0.349 19.447 19.000 0.163 0.000 1.396 149 A HN 0.468 nan 8.150 nan 0.000 0.407 150 G N 0.808 109.108 108.800 -0.833 0.000 2.225 150 G HA2 -0.207 3.754 3.960 0.001 0.000 0.267 150 G HA3 -0.207 3.754 3.960 0.001 0.000 0.267 150 G C 0.135 174.924 174.900 -0.185 0.000 1.024 150 G CA 0.460 45.149 45.100 -0.685 0.000 0.784 150 G HN 1.820 nan 8.290 nan 0.000 0.507 151 F N 0.730 120.552 119.950 -0.213 0.000 2.607 151 F HA 0.377 4.905 4.527 0.001 0.000 0.374 151 F C 1.613 177.278 175.800 -0.226 0.000 1.104 151 F CA 1.617 59.514 58.000 -0.173 0.000 1.296 151 F CB 0.554 39.462 39.000 -0.155 0.000 1.085 151 F HN 1.083 nan 8.300 nan 0.000 0.584 152 G N 3.951 112.025 108.800 -1.210 0.000 2.267 152 G HA2 -0.305 3.655 3.960 0.001 0.000 0.257 152 G HA3 -0.305 3.655 3.960 0.001 0.000 0.257 152 G C 0.639 175.351 174.900 -0.313 0.000 0.998 152 G CA 0.330 44.862 45.100 -0.947 0.000 0.620 152 G HN 0.695 nan 8.290 nan 0.000 0.529 153 K N 0.854 121.139 120.400 -0.193 0.000 2.132 153 K HA 0.614 4.934 4.320 0.001 0.000 0.240 153 K C 1.143 177.725 176.600 -0.029 0.000 1.036 153 K CA -0.151 56.099 56.287 -0.062 0.000 0.888 153 K CB 0.381 32.880 32.500 -0.001 0.000 1.071 153 K HN 0.650 nan 8.250 nan 0.000 0.502 154 A N 0.097 122.917 122.820 0.000 0.000 2.561 154 A HA 0.314 4.634 4.320 0.001 0.000 0.234 154 A C 0.980 178.564 177.584 0.001 0.000 1.055 154 A CA 0.994 53.031 52.037 -0.000 0.000 0.756 154 A CB -0.770 18.232 19.000 0.004 0.000 0.986 154 A HN 0.884 nan 8.150 nan 0.000 0.505 155 G N -0.368 108.415 108.800 -0.029 0.000 2.141 155 G HA2 0.394 4.355 3.960 0.001 0.000 0.195 155 G HA3 0.394 4.355 3.960 0.001 0.000 0.195 155 G C 0.073 174.944 174.900 -0.048 0.000 1.012 155 G CA 0.389 45.455 45.100 -0.058 0.000 0.696 155 G HN 2.555 nan 8.290 nan 0.000 0.508 156 A N -1.211 121.590 122.820 -0.032 0.000 2.604 156 A HA 0.907 5.227 4.320 0.001 0.000 0.295 156 A C -0.188 177.385 177.584 -0.018 0.000 1.067 156 A CA 0.558 52.594 52.037 -0.003 0.000 0.683 156 A CB 1.174 20.205 19.000 0.051 0.000 1.281 156 A HN 1.641 nan 8.150 nan 0.000 0.407 157 S N -0.179 115.482 115.700 -0.065 0.000 2.616 157 S HA 0.501 4.972 4.470 0.001 0.000 0.277 157 S C 1.272 175.751 174.600 -0.200 0.000 1.234 157 S CA 0.344 58.491 58.200 -0.087 0.000 1.028 157 S CB 1.441 64.609 63.200 -0.053 0.000 0.988 157 S HN 1.413 nan 8.310 nan 0.000 0.522 158 S N 2.404 118.034 115.700 -0.116 0.000 2.421 158 S HA 0.078 4.548 4.470 0.001 0.000 0.224 158 S C 0.852 175.405 174.600 -0.079 0.000 1.035 158 S CA 0.676 58.819 58.200 -0.094 0.000 0.953 158 S CB -0.382 62.808 63.200 -0.017 0.000 0.810 158 S HN 0.844 nan 8.310 nan 0.000 0.497 159 S N 1.606 117.208 115.700 -0.162 0.000 2.523 159 S HA 0.407 4.878 4.470 0.001 0.000 0.275 159 S C -1.910 172.244 174.600 -0.743 0.000 1.281 159 S CA -1.142 56.861 58.200 -0.328 0.000 1.050 159 S CB 1.116 64.193 63.200 -0.204 0.000 0.937 159 S HN 0.097 nan 8.310 nan 0.000 0.492 160 P HA -0.065 nan 4.420 nan 0.000 0.218 160 P C 0.881 177.799 177.300 -0.637 0.000 1.146 160 P CA 1.046 63.191 63.100 -1.591 0.000 0.820 160 P CB -0.118 31.107 31.700 -0.790 0.000 0.778 161 c N -1.986 116.382 118.600 -0.385 0.000 2.472 161 c HA 0.106 4.677 4.570 0.001 0.000 0.278 161 c C 1.599 175.604 174.090 -0.141 0.000 1.447 161 c CA 0.086 56.301 56.329 -0.189 0.000 1.773 161 c CB -1.649 40.779 42.510 -0.136 0.000 1.793 161 c HN 0.226 nan 8.230 nan 0.000 0.544 162 S N 0.393 116.002 115.700 -0.152 0.000 2.610 162 S HA 0.146 4.616 4.470 0.001 0.000 0.273 162 S C 1.198 175.746 174.600 -0.088 0.000 1.274 162 S CA -0.354 57.786 58.200 -0.099 0.000 1.023 162 S CB 0.623 63.774 63.200 -0.082 0.000 0.962 162 S HN 0.392 nan 8.310 nan 0.000 0.523 163 E N 1.504 121.632 120.200 -0.121 0.000 2.160 163 E HA -0.109 4.241 4.350 0.001 0.000 0.195 163 E C 1.432 177.966 176.600 -0.110 0.000 0.991 163 E CA 1.682 57.980 56.400 -0.170 0.000 0.810 163 E CB -0.353 29.245 29.700 -0.170 0.000 0.742 163 E HN 0.844 nan 8.360 nan 0.000 0.466 164 T N -2.091 112.426 114.554 -0.062 0.000 3.214 164 T HA 0.024 4.375 4.350 0.001 0.000 0.264 164 T C 0.327 175.036 174.700 0.014 0.000 1.012 164 T CA -0.622 61.464 62.100 -0.024 0.000 0.901 164 T CB -0.569 68.263 68.868 -0.060 0.000 1.070 164 T HN -0.051 nan 8.240 nan 0.000 0.561 165 Y N 4.637 124.857 120.300 -0.133 0.000 2.721 165 Y HA 0.094 4.645 4.550 0.001 0.000 0.329 165 Y C 1.329 177.169 175.900 -0.099 0.000 1.211 165 Y CA -0.840 57.142 58.100 -0.196 0.000 1.512 165 Y CB 0.316 38.677 38.460 -0.166 0.000 1.249 165 Y HN 0.493 nan 8.280 nan 0.000 0.549 166 H N 3.546 122.355 119.070 -0.435 0.000 2.548 166 H HA 0.407 4.963 4.556 0.001 0.000 0.268 166 H C 1.008 176.091 175.328 -0.408 0.000 0.975 166 H CA -0.257 55.562 56.048 -0.382 0.000 1.195 166 H CB -0.418 29.036 29.762 -0.513 0.000 1.397 166 H HN 0.884 nan 8.280 nan 0.000 0.572 167 G N 0.807 109.018 108.800 -0.981 0.000 2.661 167 G HA2 -0.244 3.717 3.960 0.001 0.000 0.685 167 G HA3 -0.244 3.717 3.960 0.001 0.000 0.685 167 G C 0.446 175.305 174.900 -0.067 0.000 1.298 167 G CA -0.325 44.425 45.100 -0.582 0.000 0.855 167 G HN 0.568 nan 8.290 nan 0.000 0.560 168 K N -0.663 119.714 120.400 -0.040 0.000 2.486 168 K HA 0.333 4.653 4.320 0.001 0.000 0.194 168 K C 0.622 177.402 176.600 0.301 0.000 1.033 168 K CA 1.431 57.833 56.287 0.191 0.000 1.004 168 K CB 0.087 32.721 32.500 0.223 0.000 0.798 168 K HN 1.493 nan 8.250 nan 0.000 0.495 169 Y N -3.493 116.835 120.300 0.046 0.000 2.717 169 Y HA 0.495 5.045 4.550 0.001 0.000 0.345 169 Y C -1.269 174.081 175.900 -0.918 0.000 1.187 169 Y CA -1.769 56.119 58.100 -0.354 0.000 1.128 169 Y CB 0.385 38.714 38.460 -0.218 0.000 1.360 169 Y HN -0.060 nan 8.280 nan 0.000 0.467 170 A N 1.677 123.681 122.820 -1.360 0.000 2.498 170 A HA 0.341 4.662 4.320 0.001 0.000 0.239 170 A C 0.459 177.747 177.584 -0.493 0.000 1.068 170 A CA 0.478 51.846 52.037 -1.115 0.000 0.766 170 A CB -0.994 17.520 19.000 -0.811 0.000 1.003 170 A HN 1.132 nan 8.150 nan 0.000 0.497 171 N N 0.209 118.616 118.700 -0.489 0.000 2.741 171 N HA -0.253 4.488 4.740 0.001 0.000 0.250 171 N C 0.979 176.305 175.510 -0.306 0.000 1.115 171 N CA 0.713 53.509 53.050 -0.423 0.000 0.724 171 N CB -1.377 36.902 38.487 -0.347 0.000 1.090 171 N HN 0.918 nan 8.380 nan 0.000 0.558 172 S N -1.174 114.266 115.700 -0.434 0.000 2.428 172 S HA -0.058 4.412 4.470 0.001 0.000 0.230 172 S C 0.623 175.057 174.600 -0.277 0.000 1.014 172 S CA 0.568 58.451 58.200 -0.528 0.000 0.957 172 S CB 0.324 62.935 63.200 -0.982 0.000 0.784 172 S HN 0.186 nan 8.310 nan 0.000 0.499 173 E N 1.545 121.591 120.200 -0.256 0.000 2.229 173 E HA 0.251 4.601 4.350 0.001 0.000 0.283 173 E C 0.867 177.382 176.600 -0.143 0.000 1.030 173 E CA -0.262 56.044 56.400 -0.158 0.000 0.836 173 E CB 1.668 31.282 29.700 -0.144 0.000 1.068 173 E HN 0.073 nan 8.360 nan 0.000 0.401 174 V N 3.875 123.760 119.914 -0.048 0.000 2.490 174 V HA -0.295 3.825 4.120 0.001 0.000 0.250 174 V C 1.338 177.394 176.094 -0.063 0.000 1.061 174 V CA 2.052 64.326 62.300 -0.043 0.000 1.064 174 V CB 0.009 31.843 31.823 0.018 0.000 0.670 174 V HN 0.550 nan 8.190 nan 0.000 0.461 175 E N -0.084 120.095 120.200 -0.034 0.000 2.085 175 E HA -0.178 4.173 4.350 0.001 0.000 0.194 175 E C 2.100 178.648 176.600 -0.086 0.000 0.994 175 E CA 1.837 58.232 56.400 -0.008 0.000 0.801 175 E CB -0.463 29.264 29.700 0.045 0.000 0.743 175 E HN 0.544 nan 8.360 nan 0.000 0.453 176 V N 0.561 120.329 119.914 -0.243 0.000 2.302 176 V HA -0.180 3.940 4.120 0.001 0.000 0.243 176 V C 2.156 177.847 176.094 -0.671 0.000 1.036 176 V CA 1.527 63.466 62.300 -0.601 0.000 1.020 176 V CB -0.384 30.891 31.823 -0.913 0.000 0.657 176 V HN 0.121 nan 8.190 nan 0.000 0.453 177 K N 0.903 121.010 120.400 -0.488 0.000 2.152 177 K HA -0.140 4.180 4.320 0.001 0.000 0.206 177 K C 2.237 178.692 176.600 -0.242 0.000 1.048 177 K CA 1.869 57.926 56.287 -0.383 0.000 0.933 177 K CB -0.745 31.608 32.500 -0.245 0.000 0.721 177 K HN 0.439 nan 8.250 nan 0.000 0.447 178 S N 0.344 115.951 115.700 -0.155 0.000 2.368 178 S HA -0.075 4.396 4.470 0.001 0.000 0.225 178 S C 1.886 176.472 174.600 -0.023 0.000 1.030 178 S CA 1.454 59.627 58.200 -0.045 0.000 0.999 178 S CB -0.304 62.896 63.200 0.000 0.000 0.844 178 S HN 0.306 nan 8.310 nan 0.000 0.459 179 I N 0.955 121.462 120.570 -0.105 0.000 2.202 179 I HA -0.122 4.048 4.170 0.001 0.000 0.242 179 I C 2.204 178.213 176.117 -0.180 0.000 1.091 179 I CA 0.747 61.958 61.300 -0.148 0.000 1.368 179 I CB -0.608 37.345 38.000 -0.079 0.000 1.058 179 I HN 0.123 nan 8.210 nan 0.000 0.410 180 V N 1.122 120.819 119.914 -0.363 0.000 2.252 180 V HA -0.334 3.786 4.120 0.001 0.000 0.249 180 V C 2.179 178.245 176.094 -0.047 0.000 1.056 180 V CA 2.196 64.238 62.300 -0.430 0.000 1.022 180 V CB -0.678 30.743 31.823 -0.670 0.000 0.641 180 V HN 0.415 nan 8.190 nan 0.000 0.445 181 D N -0.721 119.657 120.400 -0.037 0.000 2.092 181 D HA -0.193 4.447 4.640 0.001 0.000 0.193 181 D C 1.910 178.277 176.300 0.112 0.000 0.994 181 D CA 1.467 55.497 54.000 0.050 0.000 0.828 181 D CB -0.404 40.425 40.800 0.049 0.000 0.963 181 D HN 0.433 nan 8.370 nan 0.000 0.450 182 F N 1.501 121.461 119.950 0.017 0.000 2.095 182 F HA -0.237 4.291 4.527 0.001 0.000 0.298 182 F C 2.292 178.178 175.800 0.144 0.000 1.104 182 F CA 1.129 59.174 58.000 0.075 0.000 1.232 182 F CB -0.334 38.697 39.000 0.052 0.000 0.987 182 F HN -0.209 nan 8.300 nan 0.000 0.475 183 V N 0.289 120.258 119.914 0.091 0.000 2.343 183 V HA -0.303 3.818 4.120 0.001 0.000 0.247 183 V C 2.330 178.558 176.094 0.224 0.000 1.051 183 V CA 2.212 64.575 62.300 0.105 0.000 1.036 183 V CB -0.650 31.207 31.823 0.057 0.000 0.654 183 V HN 0.275 nan 8.190 nan 0.000 0.451 184 K N 0.017 120.537 120.400 0.201 0.000 2.057 184 K HA -0.120 4.200 4.320 0.001 0.000 0.206 184 K C 2.068 178.717 176.600 0.081 0.000 1.050 184 K CA 1.473 57.855 56.287 0.158 0.000 0.935 184 K CB -0.229 32.371 32.500 0.166 0.000 0.715 184 K HN 0.390 nan 8.250 nan 0.000 0.439 185 N N 0.226 118.942 118.700 0.027 0.000 2.188 185 N HA -0.150 4.590 4.740 0.001 0.000 0.184 185 N C 1.688 177.156 175.510 -0.071 0.000 1.018 185 N CA 1.168 54.200 53.050 -0.030 0.000 0.858 185 N CB -0.320 38.136 38.487 -0.052 0.000 0.989 185 N HN 0.329 nan 8.380 nan 0.000 0.426 186 H N -0.452 118.477 119.070 -0.235 0.000 2.293 186 H HA -0.007 4.550 4.556 0.001 0.000 0.300 186 H C 1.460 176.715 175.328 -0.122 0.000 1.082 186 H CA 2.452 58.340 56.048 -0.267 0.000 1.308 186 H CB -0.326 29.218 29.762 -0.363 0.000 1.375 186 H HN 0.288 nan 8.280 nan 0.000 0.495 187 G N -0.246 108.674 108.800 0.199 0.000 2.284 187 G HA2 -0.382 3.578 3.960 0.001 0.000 0.261 187 G HA3 -0.382 3.578 3.960 0.001 0.000 0.261 187 G C 0.977 175.975 174.900 0.164 0.000 0.997 187 G CA 0.730 45.912 45.100 0.137 0.000 0.621 187 G HN 0.551 nan 8.290 nan 0.000 0.534 188 N N 0.123 118.981 118.700 0.264 0.000 2.380 188 N HA 0.356 5.096 4.740 0.001 0.000 0.255 188 N C -0.281 175.267 175.510 0.062 0.000 1.158 188 N CA -0.581 52.557 53.050 0.147 0.000 0.878 188 N CB -0.240 38.272 38.487 0.042 0.000 1.138 188 N HN 0.229 nan 8.380 nan 0.000 0.509 189 F N 0.860 120.941 119.950 0.219 0.000 2.495 189 F HA 0.206 4.733 4.527 0.001 0.000 0.365 189 F C 1.777 177.702 175.800 0.208 0.000 1.090 189 F CA 0.035 58.148 58.000 0.189 0.000 1.235 189 F CB 1.152 40.266 39.000 0.189 0.000 1.119 189 F HN -0.129 nan 8.300 nan 0.000 0.562 190 K N 2.224 122.877 120.400 0.422 0.000 2.350 190 K HA 0.418 4.738 4.320 0.001 0.000 0.196 190 K C 0.292 177.196 176.600 0.507 0.000 1.084 190 K CA 0.379 56.896 56.287 0.383 0.000 0.967 190 K CB 0.483 33.172 32.500 0.316 0.000 0.950 190 K HN 0.528 nan 8.250 nan 0.000 0.512 191 A N 0.941 124.101 122.820 0.567 0.000 2.469 191 A HA 0.741 5.062 4.320 0.001 0.000 0.299 191 A C -1.795 176.202 177.584 0.690 0.000 1.098 191 A CA -0.546 51.862 52.037 0.619 0.000 0.737 191 A CB 1.340 20.674 19.000 0.556 0.000 1.312 191 A HN 0.131 nan 8.150 nan 0.000 0.414 192 F N 1.310 121.546 119.950 0.478 0.000 2.831 192 F HA 0.591 5.119 4.527 0.001 0.000 0.346 192 F C -2.068 174.030 175.800 0.498 0.000 1.224 192 F CA -0.604 57.682 58.000 0.477 0.000 1.048 192 F CB 1.295 40.478 39.000 0.305 0.000 1.339 192 F HN 0.324 nan 8.300 nan 0.000 0.514 193 L N 4.707 126.208 121.223 0.463 0.000 2.298 193 L HA 0.508 4.848 4.340 0.001 0.000 0.284 193 L C -0.093 176.995 176.870 0.362 0.000 1.013 193 L CA -0.290 54.856 54.840 0.510 0.000 0.824 193 L CB 1.726 44.074 42.059 0.481 0.000 1.221 193 L HN 0.484 nan 8.230 nan 0.000 0.418 194 S N 4.633 120.632 115.700 0.498 0.000 2.461 194 S HA 0.598 5.069 4.470 0.001 0.000 0.322 194 S C -0.141 174.778 174.600 0.532 0.000 1.063 194 S CA -0.489 57.987 58.200 0.460 0.000 1.120 194 S CB 0.330 63.854 63.200 0.541 0.000 0.968 194 S HN 0.248 nan 8.310 nan 0.000 0.467 195 I N 4.592 125.380 120.570 0.364 0.000 2.353 195 I HA 0.462 4.633 4.170 0.001 0.000 0.293 195 I C 0.565 176.807 176.117 0.209 0.000 0.992 195 I CA -0.209 61.295 61.300 0.341 0.000 1.268 195 I CB 0.496 38.608 38.000 0.185 0.000 1.387 195 I HN 0.589 nan 8.210 nan 0.000 0.478 196 H N 2.755 122.010 119.070 0.308 0.000 2.990 196 H HA 0.528 5.085 4.556 0.001 0.000 0.343 196 H C -0.691 174.828 175.328 0.317 0.000 1.270 196 H CA -0.592 55.641 56.048 0.308 0.000 1.118 196 H CB 2.629 32.578 29.762 0.313 0.000 1.861 196 H HN 0.632 nan 8.280 nan 0.000 0.544 197 S N 0.436 116.430 115.700 0.490 0.000 2.595 197 S HA 0.645 5.115 4.470 0.001 0.000 0.281 197 S C -1.353 173.543 174.600 0.494 0.000 1.117 197 S CA -0.687 57.786 58.200 0.456 0.000 0.873 197 S CB 2.123 65.601 63.200 0.463 0.000 1.108 197 S HN 0.613 nan 8.310 nan 0.000 0.477 198 Y N -0.619 119.819 120.300 0.231 0.000 2.698 198 Y HA 0.872 5.422 4.550 0.001 0.000 0.332 198 Y C 0.635 176.534 175.900 -0.002 0.000 1.119 198 Y CA -0.472 57.670 58.100 0.070 0.000 1.109 198 Y CB 1.179 39.597 38.460 -0.070 0.000 1.308 198 Y HN 1.376 nan 8.280 nan 0.000 0.499 199 S N -2.148 113.580 115.700 0.048 0.000 3.857 199 S HA -0.166 4.305 4.470 0.001 0.000 0.140 199 S C -0.243 174.258 174.600 -0.165 0.000 0.889 199 S CA 0.011 58.164 58.200 -0.079 0.000 0.957 199 S CB -1.702 61.357 63.200 -0.236 0.000 0.735 199 S HN 0.988 nan 8.310 nan 0.000 0.714 200 Q N 1.106 120.740 119.800 -0.278 0.000 2.451 200 Q HA -0.083 4.258 4.340 0.001 0.000 0.334 200 Q C -0.917 174.620 176.000 -0.771 0.000 1.462 200 Q CA 1.227 56.472 55.803 -0.931 0.000 0.876 200 Q CB -1.633 26.621 28.738 -0.807 0.000 1.125 200 Q HN 0.796 nan 8.270 nan 0.000 0.358 201 L N 0.482 121.527 121.223 -0.296 0.000 2.350 201 L HA 0.754 5.095 4.340 0.001 0.000 0.260 201 L C -0.511 176.485 176.870 0.210 0.000 1.015 201 L CA -1.068 53.771 54.840 -0.001 0.000 0.821 201 L CB 1.933 43.956 42.059 -0.060 0.000 1.370 201 L HN 0.217 nan 8.230 nan 0.000 0.416 202 L N 3.275 124.593 121.223 0.159 0.000 2.457 202 L HA 0.490 4.831 4.340 0.001 0.000 0.266 202 L C -1.748 175.174 176.870 0.087 0.000 0.979 202 L CA -0.482 54.352 54.840 -0.011 0.000 0.857 202 L CB 1.607 43.562 42.059 -0.174 0.000 1.213 202 L HN 0.396 nan 8.230 nan 0.000 0.418 203 L N 5.194 126.466 121.223 0.082 0.000 2.334 203 L HA 0.583 4.923 4.340 0.001 0.000 0.273 203 L C -0.295 176.648 176.870 0.122 0.000 1.013 203 L CA -0.503 54.348 54.840 0.020 0.000 0.816 203 L CB 1.479 43.508 42.059 -0.051 0.000 1.278 203 L HN 0.470 nan 8.230 nan 0.000 0.431 204 Y N 0.084 120.383 120.300 -0.001 0.000 2.598 204 Y HA 0.824 5.374 4.550 0.001 0.000 0.340 204 Y C -2.729 173.019 175.900 -0.253 0.000 1.038 204 Y CA -3.611 54.367 58.100 -0.204 0.000 1.100 204 Y CB 0.177 38.459 38.460 -0.296 0.000 1.281 204 Y HN 0.411 nan 8.280 nan 0.000 0.488 205 P HA 0.043 nan 4.420 nan 0.000 0.268 205 P C -1.328 175.719 177.300 -0.422 0.000 1.208 205 P CA 0.651 63.515 63.100 -0.394 0.000 0.777 205 P CB 0.250 31.414 31.700 -0.892 0.000 0.875 206 Y N -0.434 119.730 120.300 -0.227 0.000 2.602 206 Y HA 0.574 5.124 4.550 0.001 0.000 0.330 206 Y C 1.686 177.476 175.900 -0.183 0.000 1.114 206 Y CA -0.132 57.821 58.100 -0.244 0.000 1.182 206 Y CB 0.896 39.089 38.460 -0.445 0.000 1.305 206 Y HN 0.413 nan 8.280 nan 0.000 0.502 207 G N -0.921 107.940 108.800 0.101 0.000 2.747 207 G HA2 -0.107 3.854 3.960 0.001 0.000 0.202 207 G HA3 -0.107 3.854 3.960 0.001 0.000 0.202 207 G C 0.989 175.944 174.900 0.091 0.000 1.090 207 G CA 0.243 45.398 45.100 0.091 0.000 0.779 207 G HN 0.736 nan 8.290 nan 0.000 0.535 208 Y N 0.692 121.024 120.300 0.054 0.000 2.457 208 Y HA 0.397 4.947 4.550 0.001 0.000 0.292 208 Y C 0.842 176.723 175.900 -0.031 0.000 1.125 208 Y CA 0.657 58.758 58.100 0.001 0.000 1.254 208 Y CB -0.263 38.185 38.460 -0.020 0.000 1.012 208 Y HN 0.044 nan 8.280 nan 0.000 0.555 209 T N -0.059 114.193 114.554 -0.504 0.000 2.903 209 T HA 0.291 4.642 4.350 0.001 0.000 0.299 209 T C 0.672 175.260 174.700 -0.186 0.000 1.093 209 T CA -0.124 61.764 62.100 -0.354 0.000 1.002 209 T CB 1.528 70.052 68.868 -0.574 0.000 1.127 209 T HN 0.280 nan 8.240 nan 0.000 0.488 210 T N 0.763 115.262 114.554 -0.091 0.000 3.148 210 T HA 0.143 4.493 4.350 0.001 0.000 0.253 210 T C 0.771 175.461 174.700 -0.018 0.000 1.134 210 T CA -0.021 62.054 62.100 -0.042 0.000 1.051 210 T CB -0.145 68.707 68.868 -0.026 0.000 0.959 210 T HN 0.655 nan 8.240 nan 0.000 0.525 211 Q N 1.607 121.396 119.800 -0.019 0.000 2.337 211 Q HA 0.196 4.536 4.340 0.001 0.000 0.270 211 Q C -0.733 175.329 176.000 0.104 0.000 1.002 211 Q CA -0.076 55.750 55.803 0.039 0.000 0.888 211 Q CB 0.530 29.285 28.738 0.029 0.000 1.222 211 Q HN 0.242 nan 8.270 nan 0.000 0.400 212 S N 3.892 119.627 115.700 0.058 0.000 2.548 212 S HA 0.261 4.732 4.470 0.001 0.000 0.277 212 S C 0.283 174.883 174.600 0.000 0.000 1.315 212 S CA -0.680 57.531 58.200 0.019 0.000 1.050 212 S CB 0.146 63.353 63.200 0.013 0.000 0.918 212 S HN 0.570 nan 8.310 nan 0.000 0.497 213 I N 1.963 122.439 120.570 -0.156 0.000 2.696 213 I HA 0.311 4.482 4.170 0.001 0.000 0.284 213 I C -1.990 174.094 176.117 -0.055 0.000 1.129 213 I CA -1.924 59.234 61.300 -0.236 0.000 1.410 213 I CB 0.169 37.720 38.000 -0.749 0.000 1.399 213 I HN 0.365 nan 8.210 nan 0.000 0.579 214 P HA -0.138 nan 4.420 nan 0.000 0.218 214 P C 0.233 177.544 177.300 0.019 0.000 1.146 214 P CA 1.375 64.506 63.100 0.052 0.000 0.813 214 P CB 0.034 31.780 31.700 0.076 0.000 0.778 215 D N -1.373 119.035 120.400 0.013 0.000 2.525 215 D HA 0.017 4.658 4.640 0.001 0.000 0.229 215 D C 1.522 177.739 176.300 -0.139 0.000 1.202 215 D CA -0.179 53.798 54.000 -0.039 0.000 0.828 215 D CB 0.207 41.000 40.800 -0.011 0.000 1.008 215 D HN 0.084 nan 8.370 nan 0.000 0.493 216 K N 1.075 121.390 120.400 -0.141 0.000 2.044 216 K HA -0.129 4.191 4.320 0.001 0.000 0.210 216 K C 1.574 178.075 176.600 -0.165 0.000 1.049 216 K CA 1.247 57.426 56.287 -0.181 0.000 0.927 216 K CB -0.200 32.263 32.500 -0.061 0.000 0.713 216 K HN 0.066 nan 8.250 nan 0.000 0.443 217 T N 0.934 115.442 114.554 -0.076 0.000 2.684 217 T HA -0.180 4.170 4.350 0.001 0.000 0.267 217 T C 1.828 176.498 174.700 -0.050 0.000 1.036 217 T CA 1.793 63.869 62.100 -0.040 0.000 1.148 217 T CB -0.179 68.684 68.868 -0.008 0.000 0.863 217 T HN 0.463 nan 8.240 nan 0.000 0.436 218 E N 0.300 120.475 120.200 -0.042 0.000 2.051 218 E HA -0.127 4.223 4.350 0.001 0.000 0.192 218 E C 2.063 178.629 176.600 -0.056 0.000 0.991 218 E CA 0.868 57.266 56.400 -0.003 0.000 0.799 218 E CB -0.113 29.636 29.700 0.082 0.000 0.748 218 E HN 0.240 nan 8.360 nan 0.000 0.449 219 L N 1.827 122.958 121.223 -0.153 0.000 2.046 219 L HA -0.172 4.169 4.340 0.001 0.000 0.208 219 L C 2.321 179.050 176.870 -0.236 0.000 1.077 219 L CA 1.508 56.230 54.840 -0.197 0.000 0.747 219 L CB -0.895 40.821 42.059 -0.572 0.000 0.896 219 L HN 0.279 nan 8.230 nan 0.000 0.432 220 N N -0.480 118.015 118.700 -0.343 0.000 2.120 220 N HA -0.254 4.486 4.740 0.001 0.000 0.188 220 N C 1.934 177.480 175.510 0.060 0.000 1.024 220 N CA 1.228 54.284 53.050 0.010 0.000 0.852 220 N CB 0.192 38.755 38.487 0.126 0.000 1.003 220 N HN 0.332 nan 8.380 nan 0.000 0.424 221 Q N 0.893 120.680 119.800 -0.022 0.000 2.119 221 Q HA -0.013 4.327 4.340 0.001 0.000 0.201 221 Q C 1.983 177.898 176.000 -0.142 0.000 0.972 221 Q CA 1.225 56.998 55.803 -0.050 0.000 0.847 221 Q CB -0.329 28.389 28.738 -0.034 0.000 0.903 221 Q HN 0.163 nan 8.270 nan 0.000 0.433 222 V N 0.872 120.677 119.914 -0.182 0.000 2.343 222 V HA -0.237 3.883 4.120 0.001 0.000 0.247 222 V C 2.322 178.216 176.094 -0.333 0.000 1.051 222 V CA 1.710 63.834 62.300 -0.294 0.000 1.036 222 V CB -1.317 30.286 31.823 -0.367 0.000 0.654 222 V HN 0.512 nan 8.190 nan 0.000 0.451 223 A N -0.166 122.496 122.820 -0.264 0.000 1.940 223 A HA -0.296 4.024 4.320 0.001 0.000 0.219 223 A C 2.338 179.527 177.584 -0.657 0.000 1.176 223 A CA 2.302 54.120 52.037 -0.364 0.000 0.631 223 A CB -0.509 18.507 19.000 0.027 0.000 0.814 223 A HN 0.545 nan 8.150 nan 0.000 0.446 224 K N -0.135 119.840 120.400 -0.710 0.000 2.057 224 K HA -0.124 4.196 4.320 0.001 0.000 0.207 224 K C 2.159 178.524 176.600 -0.391 0.000 1.049 224 K CA 1.691 57.533 56.287 -0.742 0.000 0.931 224 K CB -0.163 32.151 32.500 -0.309 0.000 0.714 224 K HN 0.468 nan 8.250 nan 0.000 0.440 225 S N 0.608 116.133 115.700 -0.291 0.000 2.368 225 S HA -0.095 4.376 4.470 0.001 0.000 0.224 225 S C 2.081 176.546 174.600 -0.226 0.000 1.029 225 S CA 1.030 59.104 58.200 -0.211 0.000 0.988 225 S CB -0.248 62.845 63.200 -0.179 0.000 0.838 225 S HN 0.508 nan 8.310 nan 0.000 0.462 226 A N 1.274 123.924 122.820 -0.284 0.000 1.877 226 A HA -0.038 4.282 4.320 0.001 0.000 0.216 226 A C 2.355 179.801 177.584 -0.230 0.000 1.186 226 A CA 1.444 53.327 52.037 -0.256 0.000 0.620 226 A CB -1.020 17.790 19.000 -0.317 0.000 0.822 226 A HN 0.322 nan 8.150 nan 0.000 0.443 227 V N -0.261 119.486 119.914 -0.278 0.000 2.407 227 V HA -0.250 3.870 4.120 0.001 0.000 0.248 227 V C 3.009 179.023 176.094 -0.133 0.000 1.055 227 V CA 1.977 64.151 62.300 -0.209 0.000 1.049 227 V CB -0.910 30.789 31.823 -0.207 0.000 0.662 227 V HN 0.629 nan 8.190 nan 0.000 0.455 228 A N -0.464 122.273 122.820 -0.139 0.000 1.930 228 A HA -0.031 4.289 4.320 0.001 0.000 0.217 228 A C 2.384 179.916 177.584 -0.086 0.000 1.175 228 A CA 1.800 53.786 52.037 -0.085 0.000 0.627 228 A CB -0.636 18.314 19.000 -0.083 0.000 0.815 228 A HN 0.566 nan 8.150 nan 0.000 0.443 229 A N -0.347 122.404 122.820 -0.116 0.000 1.930 229 A HA -0.004 4.316 4.320 0.001 0.000 0.217 229 A C 2.189 179.709 177.584 -0.107 0.000 1.175 229 A CA 1.414 53.383 52.037 -0.115 0.000 0.627 229 A CB -0.585 18.328 19.000 -0.145 0.000 0.815 229 A HN 0.590 nan 8.150 nan 0.000 0.443 230 L N -0.358 120.793 121.223 -0.120 0.000 2.017 230 L HA -0.177 4.163 4.340 0.001 0.000 0.208 230 L C 2.522 179.358 176.870 -0.058 0.000 1.073 230 L CA 2.332 57.103 54.840 -0.115 0.000 0.745 230 L CB -0.281 41.637 42.059 -0.234 0.000 0.894 230 L HN 0.452 nan 8.230 nan 0.000 0.432 231 K N -0.400 119.978 120.400 -0.037 0.000 2.209 231 K HA -0.184 4.136 4.320 0.001 0.000 0.204 231 K C 2.178 178.780 176.600 0.002 0.000 1.048 231 K CA 1.394 57.696 56.287 0.026 0.000 0.940 231 K CB -0.125 32.402 32.500 0.045 0.000 0.729 231 K HN 0.570 nan 8.250 nan 0.000 0.451 232 S N 0.874 116.553 115.700 -0.036 0.000 2.420 232 S HA -0.195 4.275 4.470 0.001 0.000 0.237 232 S C 1.945 176.489 174.600 -0.092 0.000 1.023 232 S CA 0.992 59.160 58.200 -0.053 0.000 0.991 232 S CB -0.409 62.753 63.200 -0.064 0.000 0.792 232 S HN 0.388 nan 8.310 nan 0.000 0.488 233 L N -1.124 120.016 121.223 -0.138 0.000 2.022 233 L HA 0.075 4.415 4.340 0.001 0.000 0.204 233 L C 1.765 178.377 176.870 -0.429 0.000 1.076 233 L CA 1.565 56.207 54.840 -0.330 0.000 0.749 233 L CB -0.159 41.639 42.059 -0.434 0.000 0.903 233 L HN 0.360 nan 8.230 nan 0.000 0.439 234 Y N -1.140 119.173 120.300 0.020 0.000 2.481 234 Y HA 0.323 4.874 4.550 0.001 0.000 0.247 234 Y C 1.346 177.268 175.900 0.037 0.000 1.151 234 Y CA 0.279 58.395 58.100 0.026 0.000 1.238 234 Y CB 0.700 39.176 38.460 0.027 0.000 1.179 234 Y HN 0.332 nan 8.280 nan 0.000 0.524 235 G N 0.213 109.096 108.800 0.138 0.000 2.157 235 G HA2 -0.286 3.675 3.960 0.001 0.000 0.248 235 G HA3 -0.286 3.675 3.960 0.001 0.000 0.248 235 G C 0.244 175.231 174.900 0.145 0.000 0.979 235 G CA 0.264 45.433 45.100 0.115 0.000 0.650 235 G HN 0.230 nan 8.290 nan 0.000 0.529 236 T N 2.007 116.677 114.554 0.194 0.000 2.871 236 T HA 0.414 4.765 4.350 0.001 0.000 0.296 236 T C 0.723 175.590 174.700 0.279 0.000 0.998 236 T CA 0.958 63.201 62.100 0.239 0.000 1.162 236 T CB 0.952 70.005 68.868 0.310 0.000 0.947 236 T HN 0.394 nan 8.240 nan 0.000 0.536 237 S N 3.156 119.005 115.700 0.248 0.000 2.452 237 S HA 0.444 4.914 4.470 0.001 0.000 0.284 237 S C -0.835 173.939 174.600 0.290 0.000 1.171 237 S CA -0.649 57.691 58.200 0.234 0.000 1.064 237 S CB 0.208 63.484 63.200 0.126 0.000 0.967 237 S HN 0.532 nan 8.310 nan 0.000 0.484 238 Y N 1.398 121.757 120.300 0.098 0.000 2.446 238 Y HA 0.546 5.096 4.550 0.001 0.000 0.345 238 Y C 0.267 176.253 175.900 0.144 0.000 0.984 238 Y CA -1.032 57.134 58.100 0.111 0.000 1.058 238 Y CB 1.486 40.013 38.460 0.112 0.000 1.220 238 Y HN 0.438 nan 8.280 nan 0.000 0.455 239 K N 1.873 122.380 120.400 0.178 0.000 2.106 239 K HA 0.592 4.913 4.320 0.001 0.000 0.246 239 K C -1.644 175.095 176.600 0.231 0.000 0.987 239 K CA -0.454 55.901 56.287 0.113 0.000 0.904 239 K CB 0.910 33.388 32.500 -0.037 0.000 1.071 239 K HN 0.545 nan 8.250 nan 0.000 0.453 240 Y N -2.019 118.286 120.300 0.008 0.000 2.624 240 Y HA 0.773 5.323 4.550 0.001 0.000 0.334 240 Y C -0.183 175.683 175.900 -0.056 0.000 1.155 240 Y CA -0.914 57.186 58.100 0.000 0.000 1.046 240 Y CB 1.211 39.709 38.460 0.063 0.000 1.316 240 Y HN 0.704 nan 8.280 nan 0.000 0.457 241 G N 0.391 109.138 108.800 -0.087 0.000 2.356 241 G HA2 0.435 4.395 3.960 0.001 0.000 0.288 241 G HA3 0.435 4.395 3.960 0.001 0.000 0.288 241 G C -1.362 172.900 174.900 -1.064 0.000 1.302 241 G CA -0.578 44.249 45.100 -0.455 0.000 0.887 241 G HN 1.415 nan 8.290 nan 0.000 0.521 242 S N -0.529 114.559 115.700 -1.021 0.000 2.565 242 S HA 0.464 4.935 4.470 0.001 0.000 0.276 242 S C 1.780 176.143 174.600 -0.395 0.000 1.326 242 S CA 0.080 57.809 58.200 -0.784 0.000 1.045 242 S CB 0.901 63.861 63.200 -0.401 0.000 0.918 242 S HN 0.799 nan 8.310 nan 0.000 0.505 243 I N 2.250 122.654 120.570 -0.275 0.000 2.145 243 I HA -0.248 3.922 4.170 0.001 0.000 0.244 243 I C 2.397 178.441 176.117 -0.121 0.000 1.075 243 I CA 1.792 62.995 61.300 -0.162 0.000 1.332 243 I CB -0.492 37.470 38.000 -0.063 0.000 1.033 243 I HN 0.725 nan 8.210 nan 0.000 0.410 244 I N 0.546 121.067 120.570 -0.082 0.000 2.286 244 I HA -0.268 3.903 4.170 0.001 0.000 0.248 244 I C 1.804 177.886 176.117 -0.058 0.000 1.115 244 I CA 1.796 63.074 61.300 -0.037 0.000 1.392 244 I CB -0.026 37.960 38.000 -0.025 0.000 1.065 244 I HN 0.336 nan 8.210 nan 0.000 0.418 245 T N -2.350 112.143 114.554 -0.103 0.000 3.105 245 T HA 0.103 4.453 4.350 0.001 0.000 0.253 245 T C 1.331 175.951 174.700 -0.133 0.000 1.047 245 T CA 0.509 62.550 62.100 -0.099 0.000 0.944 245 T CB -0.167 68.647 68.868 -0.091 0.000 1.016 245 T HN 0.466 nan 8.240 nan 0.000 0.544 246 T N 0.558 115.011 114.554 -0.169 0.000 2.898 246 T HA 0.229 4.579 4.350 0.001 0.000 0.241 246 T C 1.697 176.270 174.700 -0.212 0.000 1.024 246 T CA 0.322 62.304 62.100 -0.196 0.000 1.174 246 T CB -0.290 68.443 68.868 -0.225 0.000 0.873 246 T HN 0.335 nan 8.240 nan 0.000 0.422 247 I N -0.450 119.945 120.570 -0.291 0.000 3.523 247 I HA 0.426 4.596 4.170 0.001 0.000 0.244 247 I C -0.010 175.926 176.117 -0.301 0.000 1.110 247 I CA -0.547 60.483 61.300 -0.450 0.000 1.517 247 I CB 0.127 37.529 38.000 -0.995 0.000 1.505 247 I HN 0.420 nan 8.210 nan 0.000 0.460 248 Y N -0.612 119.656 120.300 -0.054 0.000 2.741 248 Y HA 0.454 5.004 4.550 0.001 0.000 0.339 248 Y C -0.683 175.200 175.900 -0.028 0.000 1.226 248 Y CA -2.358 55.718 58.100 -0.039 0.000 1.072 248 Y CB -0.008 38.433 38.460 -0.033 0.000 1.331 248 Y HN 0.181 nan 8.280 nan 0.000 0.453 249 Q N 1.605 121.560 119.800 0.259 0.000 2.361 249 Q HA 0.582 4.922 4.340 0.001 0.000 0.276 249 Q C -1.069 175.037 176.000 0.178 0.000 1.022 249 Q CA 0.483 56.379 55.803 0.154 0.000 0.898 249 Q CB 0.608 29.390 28.738 0.073 0.000 1.246 249 Q HN 1.040 nan 8.270 nan 0.000 0.410 250 A N 2.991 125.915 122.820 0.173 0.000 2.465 250 A HA 0.475 4.795 4.320 0.001 0.000 0.292 250 A C -0.989 176.698 177.584 0.172 0.000 1.041 250 A CA -0.527 51.605 52.037 0.157 0.000 0.718 250 A CB 1.486 20.641 19.000 0.257 0.000 1.266 250 A HN 0.773 nan 8.150 nan 0.000 0.403 251 S N 1.131 116.909 115.700 0.129 0.000 2.565 251 S HA 0.707 5.178 4.470 0.001 0.000 0.290 251 S C 0.879 175.565 174.600 0.143 0.000 1.150 251 S CA 0.190 58.472 58.200 0.137 0.000 1.058 251 S CB 1.416 64.637 63.200 0.035 0.000 1.032 251 S HN 2.646 nan 8.310 nan 0.000 0.510 252 G N 1.153 110.060 108.800 0.178 0.000 2.147 252 G HA2 -0.068 3.892 3.960 0.001 0.000 0.244 252 G HA3 -0.068 3.892 3.960 0.001 0.000 0.244 252 G C 0.440 175.542 174.900 0.338 0.000 1.005 252 G CA -0.277 45.000 45.100 0.295 0.000 0.713 252 G HN 1.384 nan 8.290 nan 0.000 0.515 253 G N -0.189 108.753 108.800 0.237 0.000 2.432 253 G HA2 0.535 4.495 3.960 0.001 0.000 0.257 253 G HA3 0.535 4.495 3.960 0.001 0.000 0.257 253 G C 1.134 175.974 174.900 -0.100 0.000 1.238 253 G CA 0.805 45.969 45.100 0.106 0.000 0.838 253 G HN 0.622 nan 8.290 nan 0.000 0.547 254 S N 1.969 117.321 115.700 -0.581 0.000 2.365 254 S HA -0.210 4.260 4.470 0.001 0.000 0.225 254 S C 2.340 176.640 174.600 -0.501 0.000 1.039 254 S CA 1.178 58.653 58.200 -1.208 0.000 1.033 254 S CB -0.263 62.326 63.200 -1.017 0.000 0.887 254 S HN 0.492 nan 8.310 nan 0.000 0.447 255 I N 2.178 122.635 120.570 -0.188 0.000 2.286 255 I HA -0.171 4.000 4.170 0.001 0.000 0.248 255 I C 1.601 177.718 176.117 0.000 0.000 1.115 255 I CA 1.334 62.585 61.300 -0.082 0.000 1.392 255 I CB -0.424 37.611 38.000 0.059 0.000 1.065 255 I HN 0.119 nan 8.210 nan 0.000 0.418 256 D N -1.340 119.145 120.400 0.141 0.000 2.183 256 D HA -0.223 4.418 4.640 0.001 0.000 0.203 256 D C 1.733 178.219 176.300 0.311 0.000 0.969 256 D CA 0.790 55.012 54.000 0.370 0.000 0.842 256 D CB -0.369 40.772 40.800 0.568 0.000 0.957 256 D HN 0.470 nan 8.370 nan 0.000 0.484 257 W N 2.076 123.399 121.300 0.039 0.000 2.380 257 W HA -0.216 4.445 4.660 0.001 0.000 0.317 257 W C 2.626 179.093 176.519 -0.088 0.000 1.196 257 W CA 2.692 60.052 57.345 0.026 0.000 1.307 257 W CB -0.517 29.026 29.460 0.137 0.000 1.157 257 W HN -0.004 nan 8.180 nan 0.000 0.483 258 S N -0.899 114.579 115.700 -0.371 0.000 2.383 258 S HA -0.340 4.130 4.470 0.001 0.000 0.229 258 S C 1.853 176.200 174.600 -0.422 0.000 1.030 258 S CA 1.398 59.196 58.200 -0.670 0.000 1.002 258 S CB -1.542 61.021 63.200 -1.061 0.000 0.829 258 S HN 0.489 nan 8.310 nan 0.000 0.467 259 Y N 3.493 123.602 120.300 -0.319 0.000 2.114 259 Y HA -0.091 4.460 4.550 0.001 0.000 0.284 259 Y C 2.088 177.874 175.900 -0.189 0.000 1.143 259 Y CA 1.939 59.905 58.100 -0.223 0.000 1.135 259 Y CB -0.719 37.628 38.460 -0.188 0.000 0.980 259 Y HN 0.203 nan 8.280 nan 0.000 0.499 260 N N 0.075 118.720 118.700 -0.091 0.000 2.443 260 N HA -0.140 4.601 4.740 0.001 0.000 0.184 260 N C 1.034 176.353 175.510 -0.319 0.000 1.037 260 N CA 1.089 54.059 53.050 -0.134 0.000 0.896 260 N CB -0.260 38.228 38.487 0.001 0.000 0.959 260 N HN 0.515 nan 8.380 nan 0.000 0.442 261 Q N -0.612 118.899 119.800 -0.482 0.000 2.365 261 Q HA 0.238 4.579 4.340 0.001 0.000 0.203 261 Q C 0.995 176.801 176.000 -0.323 0.000 0.929 261 Q CA 0.225 55.751 55.803 -0.461 0.000 0.948 261 Q CB 0.062 28.369 28.738 -0.718 0.000 1.043 261 Q HN 0.388 nan 8.270 nan 0.000 0.505 262 G N 1.132 109.716 108.800 -0.359 0.000 2.157 262 G HA2 -0.249 3.712 3.960 0.001 0.000 0.239 262 G HA3 -0.249 3.712 3.960 0.001 0.000 0.239 262 G C 0.156 174.911 174.900 -0.243 0.000 0.982 262 G CA -0.245 44.674 45.100 -0.302 0.000 0.650 262 G HN 0.376 nan 8.290 nan 0.000 0.527 263 I N 1.394 121.826 120.570 -0.231 0.000 2.269 263 I HA 0.185 4.355 4.170 0.001 0.000 0.293 263 I C 1.615 177.648 176.117 -0.140 0.000 1.106 263 I CA -0.297 60.962 61.300 -0.069 0.000 1.248 263 I CB 1.143 39.169 38.000 0.044 0.000 1.444 263 I HN 0.098 nan 8.210 nan 0.000 0.497 264 K N 4.923 125.182 120.400 -0.235 0.000 2.026 264 K HA -0.145 4.176 4.320 0.001 0.000 0.208 264 K C 0.216 176.616 176.600 -0.334 0.000 1.048 264 K CA 1.526 57.578 56.287 -0.391 0.000 0.929 264 K CB 0.087 32.170 32.500 -0.695 0.000 0.713 264 K HN 0.444 nan 8.250 nan 0.000 0.439 265 Y N 1.286 121.692 120.300 0.177 0.000 2.735 265 Y HA 0.148 4.699 4.550 0.001 0.000 0.354 265 Y C -0.356 175.674 175.900 0.217 0.000 1.288 265 Y CA -0.305 57.943 58.100 0.246 0.000 1.836 265 Y CB 0.141 38.869 38.460 0.448 0.000 1.920 265 Y HN -0.179 nan 8.280 nan 0.000 0.438 266 S N 2.499 118.185 115.700 -0.024 0.000 2.420 266 S HA 0.567 5.037 4.470 0.001 0.000 0.313 266 S C -0.785 173.700 174.600 -0.193 0.000 1.079 266 S CA -0.494 57.760 58.200 0.091 0.000 1.104 266 S CB -0.036 63.196 63.200 0.052 0.000 0.969 266 S HN 0.270 nan 8.310 nan 0.000 0.471 267 F N 0.959 121.134 119.950 0.376 0.000 2.551 267 F HA 0.452 4.979 4.527 0.001 0.000 0.316 267 F C 0.601 176.614 175.800 0.355 0.000 1.089 267 F CA -0.738 57.437 58.000 0.291 0.000 0.915 267 F CB 2.027 41.156 39.000 0.216 0.000 1.186 267 F HN 0.192 nan 8.300 nan 0.000 0.456 268 T N 3.327 118.135 114.554 0.424 0.000 2.779 268 T HA 0.515 4.865 4.350 0.001 0.000 0.280 268 T C -0.923 174.010 174.700 0.388 0.000 0.987 268 T CA -0.381 61.972 62.100 0.421 0.000 0.966 268 T CB 0.359 69.374 68.868 0.245 0.000 0.933 268 T HN 0.155 nan 8.240 nan 0.000 0.442 269 F N 2.227 122.391 119.950 0.357 0.000 2.422 269 F HA 0.410 4.937 4.527 0.001 0.000 0.333 269 F C 0.935 176.938 175.800 0.338 0.000 1.095 269 F CA -0.904 57.305 58.000 0.348 0.000 1.038 269 F CB 1.326 40.536 39.000 0.350 0.000 1.156 269 F HN 0.352 nan 8.300 nan 0.000 0.483 270 E N 4.199 124.677 120.200 0.464 0.000 2.207 270 E HA 0.245 4.595 4.350 0.001 0.000 0.250 270 E C -0.687 176.113 176.600 0.333 0.000 0.890 270 E CA -0.646 55.952 56.400 0.330 0.000 0.749 270 E CB 1.760 31.534 29.700 0.124 0.000 1.193 270 E HN 0.300 nan 8.360 nan 0.000 0.423 271 L N 1.451 122.915 121.223 0.402 0.000 2.456 271 L HA 0.165 4.505 4.340 0.001 0.000 0.246 271 L C 1.382 178.413 176.870 0.269 0.000 1.238 271 L CA 0.163 55.244 54.840 0.400 0.000 0.826 271 L CB -0.112 42.152 42.059 0.341 0.000 1.150 271 L HN 0.334 nan 8.230 nan 0.000 0.514 272 R N 0.249 120.900 120.500 0.252 0.000 2.817 272 R HA 0.030 4.371 4.340 0.001 0.000 0.264 272 R C -0.366 176.035 176.300 0.169 0.000 1.009 272 R CA -0.068 56.132 56.100 0.167 0.000 1.133 272 R CB 0.014 30.399 30.300 0.141 0.000 1.013 272 R HN 0.706 nan 8.270 nan 0.000 0.453 273 D N -0.711 119.739 120.400 0.084 0.000 2.443 273 D HA 0.037 4.677 4.640 0.001 0.000 0.249 273 D C 0.865 177.226 176.300 0.101 0.000 1.218 273 D CA -0.196 53.837 54.000 0.054 0.000 1.108 273 D CB -0.328 40.485 40.800 0.022 0.000 1.197 273 D HN 0.503 nan 8.370 nan 0.000 0.600 274 T N -5.784 108.795 114.554 0.042 0.000 3.044 274 T HA 0.535 4.886 4.350 0.001 0.000 0.260 274 T C 1.207 175.961 174.700 0.091 0.000 1.019 274 T CA 0.396 62.553 62.100 0.095 0.000 0.921 274 T CB 0.232 69.112 68.868 0.020 0.000 1.053 274 T HN 0.814 nan 8.240 nan 0.000 0.533 275 G N 1.132 109.843 108.800 -0.148 0.000 3.302 275 G HA2 -0.137 3.823 3.960 0.001 0.000 0.216 275 G HA3 -0.137 3.823 3.960 0.001 0.000 0.216 275 G C 1.101 175.812 174.900 -0.316 0.000 1.008 275 G CA 0.160 45.108 45.100 -0.253 0.000 0.852 275 G HN 0.230 nan 8.290 nan 0.000 0.485 276 R N 0.232 120.576 120.500 -0.260 0.000 2.112 276 R HA -0.055 4.286 4.340 0.001 0.000 0.242 276 R C 1.803 177.779 176.300 -0.540 0.000 1.137 276 R CA 2.336 58.216 56.100 -0.367 0.000 0.944 276 R CB -0.589 29.506 30.300 -0.343 0.000 0.857 276 R HN 0.525 nan 8.270 nan 0.000 0.435 277 Y N -1.626 118.520 120.300 -0.257 0.000 2.535 277 Y HA 0.247 4.797 4.550 0.001 0.000 0.266 277 Y C 1.632 177.290 175.900 -0.403 0.000 1.088 277 Y CA 0.585 58.535 58.100 -0.249 0.000 1.285 277 Y CB -0.025 38.335 38.460 -0.168 0.000 1.166 277 Y HN 0.392 nan 8.280 nan 0.000 0.525 278 G N 0.931 109.379 108.800 -0.586 0.000 2.574 278 G HA2 -0.374 3.586 3.960 0.001 0.000 0.286 278 G HA3 -0.374 3.586 3.960 0.001 0.000 0.286 278 G C 0.595 175.109 174.900 -0.643 0.000 1.212 278 G CA 0.504 44.826 45.100 -1.296 0.000 0.979 278 G HN 0.176 nan 8.290 nan 0.000 0.557 279 F N -0.217 119.651 119.950 -0.136 0.000 2.333 279 F HA 0.179 4.707 4.527 0.001 0.000 0.300 279 F C 2.203 177.936 175.800 -0.112 0.000 1.083 279 F CA 0.845 58.845 58.000 0.000 0.000 1.395 279 F CB -0.299 38.714 39.000 0.021 0.000 1.056 279 F HN 0.107 nan 8.300 nan 0.000 0.529 280 L N 1.009 122.235 121.223 0.005 0.000 2.968 280 L HA 0.145 4.485 4.340 0.001 0.000 0.235 280 L C 0.265 177.116 176.870 -0.033 0.000 1.323 280 L CA -0.322 54.477 54.840 -0.068 0.000 1.159 280 L CB -1.031 40.997 42.059 -0.051 0.000 1.523 280 L HN 0.019 nan 8.230 nan 0.000 0.468 281 L N 2.081 123.295 121.223 -0.014 0.000 2.513 281 L HA 0.169 4.509 4.340 0.001 0.000 0.272 281 L C -1.798 175.054 176.870 -0.031 0.000 1.187 281 L CA -0.901 53.910 54.840 -0.048 0.000 0.895 281 L CB 0.579 42.670 42.059 0.054 0.000 1.147 281 L HN 0.152 nan 8.230 nan 0.000 0.483 282 P HA 0.015 nan 4.420 nan 0.000 0.267 282 P C 0.187 177.491 177.300 0.006 0.000 1.200 282 P CA 0.086 63.088 63.100 -0.163 0.000 0.772 282 P CB 0.616 32.073 31.700 -0.406 0.000 0.855 283 A N 2.523 125.374 122.820 0.051 0.000 2.070 283 A HA -0.160 4.160 4.320 0.001 0.000 0.220 283 A C 1.991 179.447 177.584 -0.213 0.000 1.159 283 A CA 1.894 53.801 52.037 -0.216 0.000 0.656 283 A CB -1.464 17.399 19.000 -0.228 0.000 0.800 283 A HN 0.603 nan 8.150 nan 0.000 0.453 284 S N -0.541 115.070 115.700 -0.148 0.000 2.442 284 S HA -0.182 4.288 4.470 0.001 0.000 0.236 284 S C 1.525 176.029 174.600 -0.160 0.000 1.007 284 S CA 1.307 59.423 58.200 -0.140 0.000 0.965 284 S CB -0.299 62.830 63.200 -0.119 0.000 0.773 284 S HN 0.740 nan 8.310 nan 0.000 0.504 285 Q N -0.086 119.614 119.800 -0.167 0.000 2.282 285 Q HA 0.389 4.729 4.340 0.001 0.000 0.206 285 Q C 1.509 177.404 176.000 -0.176 0.000 0.878 285 Q CA -0.173 55.526 55.803 -0.173 0.000 0.944 285 Q CB -0.147 28.504 28.738 -0.145 0.000 1.100 285 Q HN 0.539 nan 8.270 nan 0.000 0.509 286 I N 0.728 121.182 120.570 -0.195 0.000 2.118 286 I HA -0.369 3.801 4.170 0.001 0.000 0.241 286 I C 2.062 178.009 176.117 -0.284 0.000 1.070 286 I CA 1.653 62.822 61.300 -0.219 0.000 1.327 286 I CB -0.182 37.639 38.000 -0.298 0.000 1.034 286 I HN 0.259 nan 8.210 nan 0.000 0.405 287 I N 0.220 120.615 120.570 -0.291 0.000 2.142 287 I HA -0.192 3.979 4.170 0.001 0.000 0.240 287 I C -0.449 175.430 176.117 -0.398 0.000 1.078 287 I CA 1.583 62.639 61.300 -0.406 0.000 1.343 287 I CB -1.556 36.312 38.000 -0.220 0.000 1.046 287 I HN 0.154 nan 8.210 nan 0.000 0.405 288 P HA -0.094 nan 4.420 nan 0.000 0.218 288 P C 1.574 178.793 177.300 -0.134 0.000 1.149 288 P CA 1.388 64.321 63.100 -0.279 0.000 0.817 288 P CB -0.053 31.177 31.700 -0.784 0.000 0.785 289 T N -0.588 113.862 114.554 -0.173 0.000 2.737 289 T HA -0.126 4.224 4.350 0.001 0.000 0.265 289 T C 1.900 176.546 174.700 -0.091 0.000 1.038 289 T CA 1.678 63.740 62.100 -0.064 0.000 1.144 289 T CB -0.928 67.915 68.868 -0.042 0.000 0.866 289 T HN 0.028 nan 8.240 nan 0.000 0.434 290 A N 1.287 123.929 122.820 -0.296 0.000 1.902 290 A HA -0.151 4.169 4.320 0.001 0.000 0.217 290 A C 2.293 179.667 177.584 -0.350 0.000 1.181 290 A CA 1.507 53.302 52.037 -0.404 0.000 0.623 290 A CB -0.652 17.833 19.000 -0.858 0.000 0.818 290 A HN 0.535 nan 8.150 nan 0.000 0.443 291 Q N -0.393 119.086 119.800 -0.535 0.000 2.050 291 Q HA -0.226 4.114 4.340 0.001 0.000 0.202 291 Q C 2.178 178.253 176.000 0.125 0.000 0.980 291 Q CA 1.750 57.450 55.803 -0.173 0.000 0.840 291 Q CB -0.256 28.449 28.738 -0.056 0.000 0.898 291 Q HN 0.959 nan 8.270 nan 0.000 0.424 292 E N -0.092 120.190 120.200 0.137 0.000 2.107 292 E HA -0.167 4.183 4.350 0.001 0.000 0.191 292 E C 1.977 178.635 176.600 0.096 0.000 0.982 292 E CA 1.573 58.045 56.400 0.120 0.000 0.809 292 E CB -0.396 29.416 29.700 0.187 0.000 0.756 292 E HN 0.105 nan 8.360 nan 0.000 0.459 293 T N 0.442 115.083 114.554 0.146 0.000 2.708 293 T HA -0.221 4.129 4.350 0.001 0.000 0.266 293 T C 1.322 176.154 174.700 0.221 0.000 1.037 293 T CA 1.590 63.788 62.100 0.164 0.000 1.146 293 T CB -0.697 68.293 68.868 0.202 0.000 0.865 293 T HN 0.561 nan 8.240 nan 0.000 0.435 294 W N 0.795 122.209 121.300 0.189 0.000 2.321 294 W HA -0.190 4.470 4.660 0.001 0.000 0.306 294 W C 1.638 178.140 176.519 -0.028 0.000 1.217 294 W CA 0.435 57.794 57.345 0.023 0.000 1.257 294 W CB -0.394 29.185 29.460 0.198 0.000 1.145 294 W HN 0.245 nan 8.180 nan 0.000 0.509 295 L N 1.607 122.716 121.223 -0.190 0.000 2.079 295 L HA -0.117 4.224 4.340 0.001 0.000 0.210 295 L C 2.822 179.507 176.870 -0.309 0.000 1.081 295 L CA 2.415 57.059 54.840 -0.327 0.000 0.752 295 L CB -1.719 40.258 42.059 -0.136 0.000 0.896 295 L HN 0.117 nan 8.230 nan 0.000 0.433 296 G N -1.992 106.710 108.800 -0.163 0.000 2.408 296 G HA2 -0.101 3.859 3.960 0.001 0.000 0.215 296 G HA3 -0.101 3.859 3.960 0.001 0.000 0.215 296 G C 1.662 176.528 174.900 -0.057 0.000 1.156 296 G CA 0.737 45.799 45.100 -0.064 0.000 0.793 296 G HN 0.257 nan 8.290 nan 0.000 0.535 297 V N 0.901 120.727 119.914 -0.146 0.000 2.295 297 V HA -0.128 3.993 4.120 0.001 0.000 0.246 297 V C 2.721 178.596 176.094 -0.365 0.000 1.049 297 V CA 1.457 63.652 62.300 -0.175 0.000 1.024 297 V CB -0.475 31.230 31.823 -0.196 0.000 0.648 297 V HN 0.347 nan 8.190 nan 0.000 0.447 298 L N -0.210 120.520 121.223 -0.821 0.000 2.012 298 L HA -0.237 4.103 4.340 0.001 0.000 0.210 298 L C 2.617 179.270 176.870 -0.361 0.000 1.073 298 L CA 2.340 56.710 54.840 -0.782 0.000 0.748 298 L CB -0.584 40.838 42.059 -1.062 0.000 0.891 298 L HN 0.415 nan 8.230 nan 0.000 0.431 299 T N 0.138 114.503 114.554 -0.315 0.000 2.759 299 T HA -0.217 4.134 4.350 0.001 0.000 0.269 299 T C 1.806 176.408 174.700 -0.164 0.000 1.042 299 T CA 1.673 63.649 62.100 -0.207 0.000 1.140 299 T CB -0.228 68.519 68.868 -0.203 0.000 0.864 299 T HN 0.286 nan 8.240 nan 0.000 0.455 300 I N 0.537 121.009 120.570 -0.163 0.000 2.233 300 I HA -0.132 4.038 4.170 0.001 0.000 0.243 300 I C 2.497 178.581 176.117 -0.055 0.000 1.093 300 I CA 1.190 62.413 61.300 -0.129 0.000 1.380 300 I CB -0.341 37.600 38.000 -0.097 0.000 1.067 300 I HN 0.242 nan 8.210 nan 0.000 0.413 301 M N 0.087 119.660 119.600 -0.046 0.000 2.108 301 M HA -0.238 4.243 4.480 0.001 0.000 0.261 301 M C 2.115 178.388 176.300 -0.045 0.000 1.066 301 M CA 1.870 57.162 55.300 -0.013 0.000 1.107 301 M CB -0.603 32.000 32.600 0.004 0.000 1.356 301 M HN 0.192 nan 8.290 nan 0.000 0.406 302 E N -0.608 119.553 120.200 -0.064 0.000 2.077 302 E HA -0.257 4.093 4.350 0.001 0.000 0.193 302 E C 1.896 178.453 176.600 -0.073 0.000 0.989 302 E CA 1.560 57.923 56.400 -0.062 0.000 0.800 302 E CB -0.370 29.292 29.700 -0.064 0.000 0.746 302 E HN 0.577 nan 8.360 nan 0.000 0.452 303 H N 0.403 119.371 119.070 -0.170 0.000 2.387 303 H HA -0.085 4.471 4.556 0.001 0.000 0.299 303 H C 1.911 177.054 175.328 -0.308 0.000 1.090 303 H CA 2.070 57.990 56.048 -0.215 0.000 1.332 303 H CB -0.007 29.609 29.762 -0.244 0.000 1.386 303 H HN 0.015 nan 8.280 nan 0.000 0.516 304 T N -0.489 113.897 114.554 -0.280 0.000 2.643 304 T HA -0.184 4.167 4.350 0.001 0.000 0.264 304 T C 2.131 176.743 174.700 -0.147 0.000 1.045 304 T CA 1.406 63.328 62.100 -0.296 0.000 1.155 304 T CB -0.887 67.932 68.868 -0.082 0.000 0.863 304 T HN 0.221 nan 8.240 nan 0.000 0.420 305 V N 2.554 122.414 119.914 -0.091 0.000 2.546 305 V HA -0.188 3.932 4.120 0.001 0.000 0.254 305 V C 1.951 177.997 176.094 -0.080 0.000 1.076 305 V CA 1.657 63.922 62.300 -0.059 0.000 1.087 305 V CB -0.585 31.206 31.823 -0.054 0.000 0.674 305 V HN 0.468 nan 8.190 nan 0.000 0.470 306 N N -0.161 118.453 118.700 -0.142 0.000 2.415 306 N HA 0.061 4.802 4.740 0.001 0.000 0.176 306 N C 0.627 176.039 175.510 -0.163 0.000 1.042 306 N CA 0.331 53.291 53.050 -0.150 0.000 0.902 306 N CB 0.115 38.500 38.487 -0.170 0.000 0.986 306 N HN 0.605 nan 8.380 nan 0.000 0.447 307 N N 0.000 118.580 118.700 -0.200 0.000 1.763 307 N HA 0.000 4.740 4.740 0.001 0.000 0.220 307 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 307 N CB 0.000 38.393 38.487 -0.157 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667