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 1arm_1_A DATA FIRST_RESID 1 DATA SEQUENCE ARSTNTFNYA TYHTLDEIYD FMDLLVAEHP QLVSKLQIGR SYEGRPIYVL DATA SEQUENCE KFSTGGSNRP AIWIDLGIHS REWITQATGV WFAKKFTEDY GQDPSFTAIL DATA SEQUENCE DSMDIFLEIV TNPDGFAFTH SQNRLWRKTR SVTSSSLcVG VDANRNWDAG DATA SEQUENCE FGKAGASSSP cSETYHGKYA NSEVEVKSIV DFVKDHGNFK 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 0.000 177.634 177.584 0.083 0.000 1.274 1 A CA 0.000 52.096 52.037 0.097 0.000 0.836 1 A CB 0.000 19.015 19.000 0.025 0.000 0.831 2 R N 0.177 120.714 120.500 0.062 0.000 2.254 2 R HA 0.306 4.689 4.340 0.072 0.000 0.195 2 R C 0.513 176.835 176.300 0.038 0.000 0.957 2 R CA 1.103 57.226 56.100 0.040 0.000 1.024 2 R CB 0.608 30.924 30.300 0.027 0.000 0.952 2 R HN 0.579 nan 8.270 nan 0.000 0.484 3 S N -1.075 114.664 115.700 0.065 0.000 2.550 3 S HA 0.059 4.573 4.470 0.072 0.000 0.270 3 S C 0.801 175.467 174.600 0.110 0.000 1.145 3 S CA -0.379 57.855 58.200 0.057 0.000 0.852 3 S CB 1.657 64.887 63.200 0.050 0.000 1.119 3 S HN 0.155 nan 8.310 nan 0.000 0.465 4 T N 0.931 115.531 114.554 0.078 0.000 2.897 4 T HA -0.105 4.289 4.350 0.072 0.000 0.271 4 T C 1.145 176.032 174.700 0.312 0.000 1.084 4 T CA 1.849 64.054 62.100 0.176 0.000 1.123 4 T CB -1.065 67.854 68.868 0.085 0.000 0.865 4 T HN 0.705 nan 8.240 nan 0.000 0.496 5 N N 1.190 120.019 118.700 0.214 0.000 2.453 5 N HA -0.014 4.769 4.740 0.072 0.000 0.183 5 N C 1.560 177.201 175.510 0.220 0.000 1.041 5 N CA 1.375 54.553 53.050 0.215 0.000 0.900 5 N CB -0.067 38.496 38.487 0.126 0.000 0.961 5 N HN 0.728 nan 8.380 nan 0.000 0.443 6 T N -2.900 111.769 114.554 0.193 0.000 3.054 6 T HA 0.144 4.537 4.350 0.072 0.000 0.255 6 T C 0.236 175.014 174.700 0.131 0.000 1.035 6 T CA -0.557 61.629 62.100 0.143 0.000 0.941 6 T CB -0.431 68.489 68.868 0.088 0.000 1.026 6 T HN 0.019 nan 8.240 nan 0.000 0.533 7 F N 3.724 123.667 119.950 -0.011 0.000 2.572 7 F HA 0.345 4.912 4.527 0.067 0.000 0.370 7 F C 0.503 176.149 175.800 -0.256 0.000 1.103 7 F CA -0.842 57.039 58.000 -0.198 0.000 1.286 7 F CB 0.445 39.247 39.000 -0.330 0.000 1.105 7 F HN 0.015 nan 8.300 nan 0.000 0.583 8 N N 5.457 123.777 118.700 -0.634 0.000 2.415 8 N HA -0.005 4.778 4.740 0.072 0.000 0.250 8 N C 0.015 175.379 175.510 -0.243 0.000 1.127 8 N CA 0.126 52.998 53.050 -0.297 0.000 0.945 8 N CB -0.073 38.279 38.487 -0.225 0.000 1.196 8 N HN 0.614 nan 8.380 nan 0.000 0.499 9 Y N 1.505 121.895 120.300 0.150 0.000 2.561 9 Y HA 0.112 4.707 4.550 0.075 0.000 0.291 9 Y C 1.762 177.692 175.900 0.050 0.000 1.141 9 Y CA 0.478 58.716 58.100 0.230 0.000 1.303 9 Y CB 0.279 38.929 38.460 0.315 0.000 1.015 9 Y HN 0.651 nan 8.280 nan 0.000 0.547 10 A N -0.594 122.268 122.820 0.071 0.000 2.640 10 A HA 0.355 4.718 4.320 0.072 0.000 0.282 10 A C 0.581 178.038 177.584 -0.211 0.000 1.357 10 A CA 0.363 52.358 52.037 -0.069 0.000 0.946 10 A CB -0.260 18.720 19.000 -0.034 0.000 1.065 10 A HN 0.153 nan 8.150 nan 0.000 0.541 11 T N -1.867 112.499 114.554 -0.314 0.000 2.843 11 T HA 0.551 4.945 4.350 0.072 0.000 0.302 11 T C -1.606 172.730 174.700 -0.607 0.000 1.232 11 T CA -0.389 61.448 62.100 -0.438 0.000 1.009 11 T CB 0.683 69.335 68.868 -0.360 0.000 1.254 11 T HN 0.126 nan 8.240 nan 0.000 0.504 12 Y N 2.187 122.309 120.300 -0.297 0.000 2.320 12 Y HA 0.536 5.128 4.550 0.070 0.000 0.324 12 Y C 1.186 176.792 175.900 -0.491 0.000 1.190 12 Y CA -0.292 57.653 58.100 -0.258 0.000 1.215 12 Y CB 0.816 39.264 38.460 -0.020 0.000 1.221 12 Y HN 0.534 nan 8.280 nan 0.000 0.486 13 H N -0.683 118.453 119.070 0.110 0.000 2.797 13 H HA 0.395 4.994 4.556 0.072 0.000 0.362 13 H C -0.253 175.032 175.328 -0.071 0.000 1.183 13 H CA -0.611 55.447 56.048 0.017 0.000 1.197 13 H CB 1.846 31.655 29.762 0.080 0.000 1.835 13 H HN 0.658 nan 8.280 nan 0.000 0.567 14 T N -1.362 113.130 114.554 -0.102 0.000 2.810 14 T HA 0.135 4.528 4.350 0.072 0.000 0.277 14 T C 1.421 176.035 174.700 -0.143 0.000 0.973 14 T CA -0.748 61.005 62.100 -0.579 0.000 0.949 14 T CB 0.943 69.504 68.868 -0.511 0.000 1.075 14 T HN 0.299 nan 8.240 nan 0.000 0.537 15 L N 0.637 121.725 121.223 -0.225 0.000 2.042 15 L HA -0.056 4.328 4.340 0.072 0.000 0.210 15 L C 2.049 178.820 176.870 -0.165 0.000 1.076 15 L CA 1.971 56.778 54.840 -0.054 0.000 0.749 15 L CB -1.131 40.834 42.059 -0.158 0.000 0.893 15 L HN 0.704 nan 8.230 nan 0.000 0.432 16 D N -0.515 119.813 120.400 -0.120 0.000 2.117 16 D HA -0.205 4.478 4.640 0.072 0.000 0.197 16 D C 1.963 178.309 176.300 0.077 0.000 0.987 16 D CA 1.566 55.558 54.000 -0.012 0.000 0.829 16 D CB -0.044 40.748 40.800 -0.013 0.000 0.961 16 D HN 0.560 nan 8.370 nan 0.000 0.460 17 E N 0.419 120.657 120.200 0.064 0.000 2.110 17 E HA -0.116 4.277 4.350 0.072 0.000 0.193 17 E C 2.317 179.028 176.600 0.185 0.000 0.988 17 E CA 0.462 56.935 56.400 0.122 0.000 0.804 17 E CB -0.005 29.756 29.700 0.102 0.000 0.745 17 E HN 0.309 nan 8.360 nan 0.000 0.458 18 I N 0.053 120.726 120.570 0.173 0.000 2.353 18 I HA -0.243 3.970 4.170 0.072 0.000 0.248 18 I C 1.907 178.231 176.117 0.345 0.000 1.119 18 I CA 0.768 62.181 61.300 0.190 0.000 1.417 18 I CB -0.122 37.967 38.000 0.147 0.000 1.078 18 I HN 0.109 nan 8.210 nan 0.000 0.421 19 Y N 1.082 121.458 120.300 0.126 0.000 2.242 19 Y HA -0.228 4.343 4.550 0.034 0.000 0.291 19 Y C 2.358 178.279 175.900 0.036 0.000 1.137 19 Y CA 0.791 58.958 58.100 0.111 0.000 1.181 19 Y CB -0.892 37.672 38.460 0.174 0.000 0.989 19 Y HN 0.217 nan 8.280 nan 0.000 0.527 20 D N -0.653 119.874 120.400 0.212 0.000 2.117 20 D HA -0.196 4.487 4.640 0.072 0.000 0.197 20 D C 2.130 178.452 176.300 0.037 0.000 0.987 20 D CA 1.022 55.082 54.000 0.101 0.000 0.829 20 D CB -0.819 40.045 40.800 0.107 0.000 0.961 20 D HN 0.302 nan 8.370 nan 0.000 0.460 21 F N 1.176 121.069 119.950 -0.094 0.000 2.091 21 F HA -0.237 4.330 4.527 0.066 0.000 0.299 21 F C 2.277 177.950 175.800 -0.212 0.000 1.103 21 F CA 1.501 59.333 58.000 -0.281 0.000 1.228 21 F CB -0.330 38.253 39.000 -0.696 0.000 0.984 21 F HN -0.140 nan 8.300 nan 0.000 0.477 22 M N 0.197 119.725 119.600 -0.119 0.000 2.108 22 M HA -0.246 4.278 4.480 0.072 0.000 0.261 22 M C 1.804 177.902 176.300 -0.337 0.000 1.066 22 M CA 1.996 57.144 55.300 -0.254 0.000 1.107 22 M CB -0.701 31.801 32.600 -0.163 0.000 1.356 22 M HN 0.125 nan 8.290 nan 0.000 0.406 23 D N 0.524 120.768 120.400 -0.261 0.000 2.144 23 D HA -0.080 4.603 4.640 0.072 0.000 0.200 23 D C 2.110 178.278 176.300 -0.219 0.000 0.978 23 D CA 1.153 55.017 54.000 -0.227 0.000 0.833 23 D CB -0.306 40.397 40.800 -0.161 0.000 0.961 23 D HN 0.349 nan 8.370 nan 0.000 0.470 24 L N 0.164 121.240 121.223 -0.245 0.000 2.046 24 L HA -0.177 4.206 4.340 0.072 0.000 0.208 24 L C 2.459 179.178 176.870 -0.251 0.000 1.077 24 L CA 0.534 55.241 54.840 -0.221 0.000 0.747 24 L CB -0.340 41.590 42.059 -0.214 0.000 0.896 24 L HN 0.072 nan 8.230 nan 0.000 0.432 25 L N -0.669 120.300 121.223 -0.423 0.000 2.046 25 L HA -0.170 4.213 4.340 0.072 0.000 0.208 25 L C 2.340 179.121 176.870 -0.148 0.000 1.077 25 L CA 1.530 56.162 54.840 -0.346 0.000 0.747 25 L CB -0.282 41.411 42.059 -0.610 0.000 0.896 25 L HN -0.081 nan 8.230 nan 0.000 0.432 26 V N -0.374 119.414 119.914 -0.210 0.000 2.358 26 V HA -0.253 3.910 4.120 0.072 0.000 0.246 26 V C 2.732 178.759 176.094 -0.112 0.000 1.047 26 V CA 1.464 63.663 62.300 -0.168 0.000 1.035 26 V CB -1.052 30.647 31.823 -0.207 0.000 0.658 26 V HN 0.588 nan 8.190 nan 0.000 0.452 27 A N 0.052 122.800 122.820 -0.121 0.000 1.908 27 A HA -0.275 4.088 4.320 0.072 0.000 0.218 27 A C 2.110 179.633 177.584 -0.102 0.000 1.181 27 A CA 2.129 54.105 52.037 -0.101 0.000 0.627 27 A CB -0.450 18.490 19.000 -0.099 0.000 0.818 27 A HN 0.677 nan 8.150 nan 0.000 0.445 28 E N -1.228 118.916 120.200 -0.092 0.000 2.285 28 E HA -0.050 4.343 4.350 0.072 0.000 0.194 28 E C 0.023 176.345 176.600 -0.463 0.000 0.997 28 E CA 0.808 57.081 56.400 -0.212 0.000 0.845 28 E CB -0.057 29.556 29.700 -0.146 0.000 0.782 28 E HN 0.801 nan 8.360 nan 0.000 0.491 29 H N -0.309 118.707 119.070 -0.091 0.000 2.716 29 H HA 0.130 4.728 4.556 0.071 0.000 0.230 29 H C -1.967 173.306 175.328 -0.091 0.000 1.401 29 H CA -1.375 54.633 56.048 -0.068 0.000 1.168 29 H CB 0.742 30.482 29.762 -0.037 0.000 1.935 29 H HN 0.098 nan 8.280 nan 0.000 0.538 30 P HA -0.157 nan 4.420 nan 0.000 0.221 30 P C 1.375 178.646 177.300 -0.050 0.000 1.145 30 P CA 1.089 64.156 63.100 -0.055 0.000 0.795 30 P CB 0.499 32.161 31.700 -0.064 0.000 0.775 31 Q N -1.769 118.013 119.800 -0.030 0.000 2.403 31 Q HA 0.113 4.497 4.340 0.072 0.000 0.203 31 Q C 1.548 177.512 176.000 -0.061 0.000 0.932 31 Q CA 0.414 56.194 55.803 -0.038 0.000 0.945 31 Q CB -0.299 28.426 28.738 -0.022 0.000 1.045 31 Q HN 0.139 nan 8.270 nan 0.000 0.511 32 L N -1.748 119.443 121.223 -0.052 0.000 2.653 32 L HA 0.362 4.745 4.340 0.072 0.000 0.230 32 L C -0.301 176.470 176.870 -0.164 0.000 1.055 32 L CA 0.247 55.033 54.840 -0.090 0.000 0.880 32 L CB 1.285 43.340 42.059 -0.007 0.000 1.195 32 L HN -0.034 nan 8.230 nan 0.000 0.492 33 V N -0.033 119.757 119.914 -0.207 0.000 2.789 33 V HA 0.822 4.985 4.120 0.072 0.000 0.311 33 V C -1.041 174.860 176.094 -0.321 0.000 1.073 33 V CA 0.115 62.160 62.300 -0.427 0.000 0.921 33 V CB 2.157 33.562 31.823 -0.697 0.000 1.009 33 V HN 0.331 nan 8.190 nan 0.000 0.426 34 S N 4.693 120.187 115.700 -0.344 0.000 2.570 34 S HA 0.636 5.150 4.470 0.072 0.000 0.286 34 S C -0.993 173.477 174.600 -0.218 0.000 1.099 34 S CA -0.893 57.176 58.200 -0.219 0.000 0.913 34 S CB 1.899 65.023 63.200 -0.126 0.000 1.085 34 S HN 0.963 nan 8.310 nan 0.000 0.480 35 K N 2.238 122.531 120.400 -0.178 0.000 2.293 35 K HA 0.537 4.900 4.320 0.072 0.000 0.267 35 K C -1.248 175.311 176.600 -0.069 0.000 1.010 35 K CA -0.653 55.528 56.287 -0.177 0.000 0.875 35 K CB 0.396 32.710 32.500 -0.310 0.000 1.106 35 K HN 0.706 nan 8.250 nan 0.000 0.450 36 L N 3.489 124.725 121.223 0.021 0.000 2.331 36 L HA 0.408 4.792 4.340 0.072 0.000 0.275 36 L C -0.269 176.698 176.870 0.162 0.000 1.022 36 L CA -0.992 53.903 54.840 0.091 0.000 0.812 36 L CB 1.789 43.912 42.059 0.106 0.000 1.257 36 L HN 0.650 nan 8.230 nan 0.000 0.435 37 Q N 2.958 122.854 119.800 0.160 0.000 2.325 37 Q HA 0.386 4.769 4.340 0.072 0.000 0.262 37 Q C 0.154 176.165 176.000 0.019 0.000 0.968 37 Q CA -0.431 55.441 55.803 0.116 0.000 0.877 37 Q CB 1.514 30.313 28.738 0.101 0.000 1.253 37 Q HN 0.787 nan 8.270 nan 0.000 0.448 38 I N 0.399 120.949 120.570 -0.034 0.000 4.018 38 I HA 0.616 4.829 4.170 0.072 0.000 0.337 38 I C 0.467 176.585 176.117 0.001 0.000 1.327 38 I CA -0.200 61.082 61.300 -0.029 0.000 1.100 38 I CB 0.704 38.631 38.000 -0.122 0.000 1.025 38 I HN 0.560 nan 8.210 nan 0.000 0.396 39 G N 1.008 109.790 108.800 -0.029 0.000 2.340 39 G HA2 0.522 4.526 3.960 0.072 0.000 0.299 39 G HA3 0.522 4.526 3.960 0.072 0.000 0.299 39 G C -1.671 173.196 174.900 -0.054 0.000 1.291 39 G CA -1.068 44.019 45.100 -0.022 0.000 0.841 39 G HN 0.110 nan 8.290 nan 0.000 0.500 40 R N -0.057 120.423 120.500 -0.033 0.000 2.686 40 R HA 0.643 5.026 4.340 0.072 0.000 0.283 40 R C 0.459 176.759 176.300 0.001 0.000 0.978 40 R CA -0.399 55.680 56.100 -0.035 0.000 0.897 40 R CB 2.115 32.395 30.300 -0.032 0.000 1.192 40 R HN 0.884 nan 8.270 nan 0.000 0.457 41 S N 0.990 116.705 115.700 0.026 0.000 2.606 41 S HA -0.053 4.460 4.470 0.072 0.000 0.257 41 S C 1.118 175.768 174.600 0.083 0.000 1.327 41 S CA -0.321 57.925 58.200 0.076 0.000 0.984 41 S CB 0.322 63.587 63.200 0.108 0.000 0.941 41 S HN 0.703 nan 8.310 nan 0.000 0.576 42 Y N 1.155 121.466 120.300 0.017 0.000 2.128 42 Y HA -0.122 4.473 4.550 0.075 0.000 0.284 42 Y C 2.138 178.044 175.900 0.009 0.000 1.154 42 Y CA 2.300 60.406 58.100 0.009 0.000 1.149 42 Y CB -0.358 38.108 38.460 0.010 0.000 0.976 42 Y HN 0.812 nan 8.280 nan 0.000 0.505 43 E N -0.757 119.493 120.200 0.084 0.000 2.445 43 E HA 0.158 4.551 4.350 0.072 0.000 0.189 43 E C 1.229 177.815 176.600 -0.024 0.000 1.069 43 E CA 0.454 56.854 56.400 0.000 0.000 0.871 43 E CB -0.171 29.576 29.700 0.078 0.000 0.991 43 E HN 0.666 nan 8.360 nan 0.000 0.481 44 G N 2.216 110.997 108.800 -0.031 0.000 2.157 44 G HA2 -0.318 3.686 3.960 0.072 0.000 0.248 44 G HA3 -0.318 3.686 3.960 0.072 0.000 0.248 44 G C 0.156 175.061 174.900 0.009 0.000 0.979 44 G CA -0.238 44.847 45.100 -0.024 0.000 0.650 44 G HN 0.195 nan 8.290 nan 0.000 0.529 45 R N 1.280 121.804 120.500 0.040 0.000 2.490 45 R HA 0.415 4.798 4.340 0.072 0.000 0.280 45 R C -2.167 174.143 176.300 0.017 0.000 1.077 45 R CA -1.393 54.751 56.100 0.072 0.000 1.065 45 R CB 0.675 31.046 30.300 0.118 0.000 1.003 45 R HN 0.168 nan 8.270 nan 0.000 0.470 46 P HA 0.071 nan 4.420 nan 0.000 0.271 46 P C -0.456 176.601 177.300 -0.405 0.000 1.218 46 P CA 0.178 63.070 63.100 -0.346 0.000 0.780 46 P CB 0.689 31.897 31.700 -0.820 0.000 0.901 47 I N 3.151 123.497 120.570 -0.374 0.000 2.328 47 I HA 0.252 4.466 4.170 0.072 0.000 0.287 47 I C -0.308 175.653 176.117 -0.260 0.000 1.012 47 I CA -0.663 60.522 61.300 -0.192 0.000 1.195 47 I CB 0.445 38.420 38.000 -0.041 0.000 1.350 47 I HN 0.237 nan 8.210 nan 0.000 0.464 48 Y N 5.203 125.476 120.300 -0.045 0.000 2.409 48 Y HA 0.615 5.195 4.550 0.051 0.000 0.339 48 Y C -0.026 175.855 175.900 -0.032 0.000 1.033 48 Y CA -1.065 56.975 58.100 -0.099 0.000 1.094 48 Y CB 1.869 40.179 38.460 -0.251 0.000 1.210 48 Y HN 0.119 nan 8.280 nan 0.000 0.456 49 V N 4.614 124.616 119.914 0.148 0.000 2.540 49 V HA 0.406 4.569 4.120 0.072 0.000 0.302 49 V C -0.433 175.710 176.094 0.081 0.000 1.035 49 V CA -1.041 61.323 62.300 0.107 0.000 0.873 49 V CB 1.907 33.795 31.823 0.108 0.000 0.992 49 V HN 0.571 nan 8.190 nan 0.000 0.428 50 L N 4.561 125.821 121.223 0.063 0.000 2.292 50 L HA 0.543 4.927 4.340 0.072 0.000 0.284 50 L C 0.156 176.959 176.870 -0.111 0.000 1.065 50 L CA -0.282 54.509 54.840 -0.082 0.000 0.806 50 L CB 1.111 43.123 42.059 -0.079 0.000 1.175 50 L HN 0.562 nan 8.230 nan 0.000 0.431 51 K N 3.516 123.727 120.400 -0.316 0.000 2.274 51 K HA 0.455 4.818 4.320 0.072 0.000 0.262 51 K C -1.519 174.750 176.600 -0.552 0.000 0.961 51 K CA -0.498 55.517 56.287 -0.453 0.000 0.833 51 K CB 0.947 33.221 32.500 -0.377 0.000 1.102 51 K HN 0.251 nan 8.250 nan 0.000 0.436 52 F N 1.968 121.734 119.950 -0.306 0.000 2.411 52 F HA 0.383 4.954 4.527 0.073 0.000 0.352 52 F C 0.376 176.007 175.800 -0.282 0.000 1.123 52 F CA -0.245 57.619 58.000 -0.226 0.000 1.044 52 F CB 2.063 40.954 39.000 -0.182 0.000 1.135 52 F HN 0.413 nan 8.300 nan 0.000 0.461 53 S N 0.486 116.112 115.700 -0.124 0.000 2.543 53 S HA 0.364 4.877 4.470 0.072 0.000 0.274 53 S C 0.183 174.675 174.600 -0.180 0.000 1.149 53 S CA -0.289 57.820 58.200 -0.151 0.000 0.866 53 S CB 1.245 64.369 63.200 -0.128 0.000 1.111 53 S HN 0.722 nan 8.310 nan 0.000 0.457 54 T N 0.313 114.755 114.554 -0.188 0.000 3.069 54 T HA 0.622 5.015 4.350 0.072 0.000 0.252 54 T C 1.045 175.691 174.700 -0.091 0.000 1.053 54 T CA 0.689 62.680 62.100 -0.182 0.000 0.964 54 T CB -0.133 68.606 68.868 -0.215 0.000 1.005 54 T HN 1.617 nan 8.240 nan 0.000 0.532 55 G N -0.370 108.389 108.800 -0.068 0.000 2.260 55 G HA2 0.466 4.470 3.960 0.072 0.000 0.250 55 G HA3 0.466 4.470 3.960 0.072 0.000 0.250 55 G C 0.069 174.956 174.900 -0.021 0.000 1.340 55 G CA -0.177 44.901 45.100 -0.036 0.000 1.056 55 G HN 1.596 nan 8.290 nan 0.000 0.471 56 G N -1.578 107.215 108.800 -0.012 0.000 2.782 56 G HA2 0.444 4.447 3.960 0.072 0.000 0.228 56 G HA3 0.444 4.447 3.960 0.072 0.000 0.228 56 G C 0.158 175.058 174.900 0.000 0.000 1.372 56 G CA 0.861 45.958 45.100 -0.006 0.000 0.862 56 G HN 2.651 nan 8.290 nan 0.000 0.547 57 S N -0.927 114.771 115.700 -0.003 0.000 2.594 57 S HA 0.603 5.116 4.470 0.072 0.000 0.296 57 S C 0.120 174.705 174.600 -0.026 0.000 1.124 57 S CA 0.366 58.561 58.200 -0.008 0.000 1.011 57 S CB 1.816 65.007 63.200 -0.014 0.000 1.016 57 S HN 2.086 nan 8.310 nan 0.000 0.485 58 N N 1.210 119.883 118.700 -0.045 0.000 2.725 58 N HA -0.160 4.624 4.740 0.072 0.000 0.251 58 N C -0.320 175.169 175.510 -0.035 0.000 1.031 58 N CA 0.609 53.587 53.050 -0.120 0.000 0.720 58 N CB -1.020 37.330 38.487 -0.229 0.000 0.930 58 N HN 0.726 nan 8.380 nan 0.000 0.543 59 R N 0.349 120.871 120.500 0.037 0.000 2.694 59 R HA 0.214 4.597 4.340 0.072 0.000 0.268 59 R C -1.992 174.365 176.300 0.094 0.000 1.061 59 R CA -1.206 54.924 56.100 0.050 0.000 1.133 59 R CB 0.222 30.549 30.300 0.046 0.000 1.020 59 R HN 0.072 nan 8.270 nan 0.000 0.475 60 P HA 0.008 nan 4.420 nan 0.000 0.266 60 P C -1.319 176.026 177.300 0.075 0.000 1.195 60 P CA 0.282 63.426 63.100 0.073 0.000 0.768 60 P CB 0.867 32.608 31.700 0.069 0.000 0.838 61 A N 2.963 125.783 122.820 0.001 0.000 2.532 61 A HA 0.777 5.140 4.320 0.072 0.000 0.290 61 A C -1.038 176.714 177.584 0.280 0.000 1.143 61 A CA -0.775 51.295 52.037 0.056 0.000 0.728 61 A CB 1.071 19.971 19.000 -0.166 0.000 1.317 61 A HN 0.428 nan 8.150 nan 0.000 0.414 62 I N 1.393 122.238 120.570 0.458 0.000 2.362 62 I HA 0.269 4.482 4.170 0.072 0.000 0.289 62 I C -0.675 175.890 176.117 0.745 0.000 0.994 62 I CA -0.246 61.383 61.300 0.548 0.000 1.158 62 I CB 1.304 39.495 38.000 0.318 0.000 1.315 62 I HN 0.745 nan 8.210 nan 0.000 0.451 63 W N 8.776 130.373 121.300 0.495 0.000 2.390 63 W HA 0.639 5.340 4.660 0.069 0.000 0.312 63 W C -1.710 174.849 176.519 0.065 0.000 1.123 63 W CA -0.667 56.792 57.345 0.190 0.000 1.202 63 W CB 1.188 30.415 29.460 -0.389 0.000 1.251 63 W HN 0.311 nan 8.180 nan 0.000 0.511 64 I N 5.890 126.095 120.570 -0.609 0.000 2.468 64 I HA 0.124 4.337 4.170 0.072 0.000 0.285 64 I C -0.899 174.829 176.117 -0.647 0.000 1.039 64 I CA -0.605 60.467 61.300 -0.380 0.000 1.074 64 I CB 1.911 39.928 38.000 0.027 0.000 1.228 64 I HN 0.346 nan 8.210 nan 0.000 0.436 65 D N 6.707 126.902 120.400 -0.341 0.000 2.342 65 D HA 0.801 5.484 4.640 0.072 0.000 0.243 65 D C -1.030 175.282 176.300 0.019 0.000 1.019 65 D CA -0.476 53.454 54.000 -0.116 0.000 0.864 65 D CB 2.088 43.031 40.800 0.238 0.000 1.315 65 D HN 0.260 nan 8.370 nan 0.000 0.468 66 L N 0.426 121.653 121.223 0.006 0.000 2.393 66 L HA 0.719 5.102 4.340 0.072 0.000 0.260 66 L C 1.070 177.923 176.870 -0.029 0.000 1.002 66 L CA -0.614 54.216 54.840 -0.016 0.000 0.818 66 L CB 2.263 44.295 42.059 -0.045 0.000 1.369 66 L HN 0.823 nan 8.230 nan 0.000 0.412 67 G N 0.775 109.542 108.800 -0.055 0.000 2.153 67 G HA2 -0.309 3.695 3.960 0.072 0.000 0.252 67 G HA3 -0.309 3.695 3.960 0.072 0.000 0.252 67 G C 0.843 175.751 174.900 0.014 0.000 0.994 67 G CA 0.739 45.826 45.100 -0.021 0.000 0.698 67 G HN 0.718 nan 8.290 nan 0.000 0.521 68 I N -0.358 120.172 120.570 -0.067 0.000 2.335 68 I HA -0.053 4.161 4.170 0.072 0.000 0.251 68 I C 1.182 177.307 176.117 0.013 0.000 1.129 68 I CA 1.164 62.454 61.300 -0.018 0.000 1.402 68 I CB 0.072 38.066 38.000 -0.011 0.000 1.069 68 I HN 0.465 nan 8.210 nan 0.000 0.424 69 H N -0.307 118.797 119.070 0.057 0.000 2.641 69 H HA 0.151 4.750 4.556 0.071 0.000 0.295 69 H C 1.501 176.897 175.328 0.113 0.000 1.070 69 H CA -0.045 56.052 56.048 0.081 0.000 1.257 69 H CB 1.022 30.840 29.762 0.093 0.000 1.393 69 H HN 0.202 nan 8.280 nan 0.000 0.464 70 S N 3.605 119.493 115.700 0.314 0.000 2.374 70 S HA -0.267 4.247 4.470 0.072 0.000 0.227 70 S C 2.120 176.999 174.600 0.466 0.000 1.037 70 S CA 0.942 59.392 58.200 0.417 0.000 1.024 70 S CB -0.022 63.491 63.200 0.523 0.000 0.861 70 S HN 0.680 nan 8.310 nan 0.000 0.456 71 R N 2.060 122.687 120.500 0.211 0.000 2.339 71 R HA 0.090 4.473 4.340 0.072 0.000 0.199 71 R C -0.185 176.123 176.300 0.012 0.000 1.018 71 R CA 0.700 56.789 56.100 -0.019 0.000 1.036 71 R CB -0.948 29.156 30.300 -0.326 0.000 0.899 71 R HN 0.537 nan 8.270 nan 0.000 0.473 72 E N 1.079 121.412 120.200 0.222 0.000 2.261 72 E HA 0.010 4.403 4.350 0.072 0.000 0.308 72 E C -0.209 176.655 176.600 0.439 0.000 1.400 72 E CA -0.519 56.081 56.400 0.332 0.000 1.542 72 E CB -0.148 29.746 29.700 0.323 0.000 1.369 72 E HN 0.255 nan 8.360 nan 0.000 0.493 73 W N 0.504 121.885 121.300 0.136 0.000 2.341 73 W HA -0.192 4.514 4.660 0.078 0.000 0.283 73 W C 1.808 178.485 176.519 0.264 0.000 1.215 73 W CA 0.275 57.700 57.345 0.133 0.000 1.211 73 W CB -0.489 28.836 29.460 -0.224 0.000 1.131 73 W HN 0.436 nan 8.180 nan 0.000 0.552 74 I N 1.098 121.969 120.570 0.501 0.000 2.423 74 I HA -0.295 3.918 4.170 0.072 0.000 0.254 74 I C 2.540 178.793 176.117 0.227 0.000 1.151 74 I CA 2.417 63.967 61.300 0.418 0.000 1.421 74 I CB -0.831 37.355 38.000 0.311 0.000 1.079 74 I HN 0.031 nan 8.210 nan 0.000 0.431 75 T N -2.046 112.628 114.554 0.201 0.000 2.732 75 T HA -0.202 4.192 4.350 0.072 0.000 0.261 75 T C 1.846 176.538 174.700 -0.013 0.000 1.040 75 T CA 1.416 63.561 62.100 0.074 0.000 1.145 75 T CB -0.658 68.258 68.868 0.080 0.000 0.866 75 T HN 0.382 nan 8.240 nan 0.000 0.427 76 Q N 1.577 121.373 119.800 -0.006 0.000 2.135 76 Q HA 0.177 4.560 4.340 0.072 0.000 0.204 76 Q C 2.704 178.670 176.000 -0.055 0.000 0.981 76 Q CA 1.740 57.471 55.803 -0.120 0.000 0.856 76 Q CB -0.787 27.737 28.738 -0.356 0.000 0.902 76 Q HN 0.747 nan 8.270 nan 0.000 0.425 77 A N -0.124 122.734 122.820 0.064 0.000 1.902 77 A HA -0.197 4.167 4.320 0.072 0.000 0.217 77 A C 2.237 179.806 177.584 -0.026 0.000 1.181 77 A CA 1.900 53.980 52.037 0.072 0.000 0.623 77 A CB -0.900 18.162 19.000 0.103 0.000 0.818 77 A HN 0.359 nan 8.150 nan 0.000 0.443 78 T N -0.414 114.063 114.554 -0.128 0.000 2.821 78 T HA -0.003 4.391 4.350 0.072 0.000 0.267 78 T C 1.920 176.314 174.700 -0.509 0.000 1.046 78 T CA 1.318 63.207 62.100 -0.353 0.000 1.139 78 T CB -0.461 68.131 68.868 -0.459 0.000 0.871 78 T HN 0.590 nan 8.240 nan 0.000 0.454 79 G N 0.901 109.494 108.800 -0.344 0.000 2.421 79 G HA2 -0.157 3.846 3.960 0.072 0.000 0.216 79 G HA3 -0.157 3.846 3.960 0.072 0.000 0.216 79 G C 1.690 176.506 174.900 -0.140 0.000 1.171 79 G CA 0.734 45.690 45.100 -0.240 0.000 0.775 79 G HN 0.420 nan 8.290 nan 0.000 0.543 80 V N -0.509 119.307 119.914 -0.163 0.000 2.343 80 V HA -0.148 4.016 4.120 0.072 0.000 0.247 80 V C 2.242 178.262 176.094 -0.123 0.000 1.051 80 V CA 1.826 63.924 62.300 -0.336 0.000 1.036 80 V CB -0.533 30.972 31.823 -0.531 0.000 0.654 80 V HN 0.620 nan 8.190 nan 0.000 0.451 81 W N -0.084 121.113 121.300 -0.171 0.000 2.358 81 W HA -0.196 4.506 4.660 0.070 0.000 0.303 81 W C 2.259 178.621 176.519 -0.262 0.000 1.208 81 W CA 1.527 58.761 57.345 -0.185 0.000 1.274 81 W CB -0.287 29.071 29.460 -0.170 0.000 1.138 81 W HN 0.209 nan 8.180 nan 0.000 0.515 82 F N 0.699 120.524 119.950 -0.209 0.000 2.095 82 F HA -0.196 4.374 4.527 0.072 0.000 0.298 82 F C 2.546 177.550 175.800 -1.327 0.000 1.104 82 F CA 1.449 58.961 58.000 -0.813 0.000 1.232 82 F CB -1.771 36.832 39.000 -0.661 0.000 0.987 82 F HN 0.007 nan 8.300 nan 0.000 0.475 83 A N -0.228 122.310 122.820 -0.471 0.000 1.892 83 A HA -0.282 4.081 4.320 0.072 0.000 0.218 83 A C 2.254 179.722 177.584 -0.195 0.000 1.188 83 A CA 2.275 54.209 52.037 -0.172 0.000 0.631 83 A CB -0.700 18.515 19.000 0.358 0.000 0.822 83 A HN 0.238 nan 8.150 nan 0.000 0.447 84 K N 0.242 120.519 120.400 -0.206 0.000 2.025 84 K HA -0.142 4.221 4.320 0.072 0.000 0.207 84 K C 1.995 178.235 176.600 -0.600 0.000 1.049 84 K CA 2.072 58.173 56.287 -0.309 0.000 0.933 84 K CB -0.331 31.966 32.500 -0.339 0.000 0.714 84 K HN 0.296 nan 8.250 nan 0.000 0.438 85 K N -0.222 119.587 120.400 -0.985 0.000 2.074 85 K HA -0.116 4.247 4.320 0.072 0.000 0.209 85 K C 1.853 177.968 176.600 -0.809 0.000 1.048 85 K CA 1.607 57.207 56.287 -1.144 0.000 0.926 85 K CB -0.527 30.934 32.500 -1.733 0.000 0.713 85 K HN 0.105 nan 8.250 nan 0.000 0.444 86 F N 1.023 120.477 119.950 -0.826 0.000 2.126 86 F HA -0.174 4.396 4.527 0.071 0.000 0.299 86 F C 2.559 178.256 175.800 -0.171 0.000 1.096 86 F CA 1.762 59.385 58.000 -0.627 0.000 1.255 86 F CB -1.684 36.848 39.000 -0.781 0.000 0.997 86 F HN 0.328 nan 8.300 nan 0.000 0.479 87 T N -2.601 111.932 114.554 -0.036 0.000 2.915 87 T HA -0.112 4.282 4.350 0.072 0.000 0.269 87 T C 1.682 176.362 174.700 -0.033 0.000 1.071 87 T CA 1.216 63.271 62.100 -0.074 0.000 1.132 87 T CB -0.150 68.391 68.868 -0.545 0.000 0.878 87 T HN 0.105 nan 8.240 nan 0.000 0.479 88 E N 1.236 121.353 120.200 -0.138 0.000 2.170 88 E HA 0.008 4.401 4.350 0.072 0.000 0.191 88 E C 1.660 178.244 176.600 -0.026 0.000 0.981 88 E CA 0.837 57.178 56.400 -0.098 0.000 0.830 88 E CB -0.263 29.303 29.700 -0.223 0.000 0.775 88 E HN 0.547 nan 8.360 nan 0.000 0.470 89 D N -0.553 119.826 120.400 -0.036 0.000 2.323 89 D HA -0.075 4.608 4.640 0.072 0.000 0.209 89 D C 0.211 176.692 176.300 0.302 0.000 0.973 89 D CA 0.122 54.168 54.000 0.077 0.000 0.874 89 D CB -0.163 40.599 40.800 -0.063 0.000 0.930 89 D HN 0.096 nan 8.370 nan 0.000 0.521 90 Y N 0.660 121.134 120.300 0.289 0.000 2.650 90 Y HA 0.288 4.882 4.550 0.073 0.000 0.331 90 Y C 1.539 177.507 175.900 0.114 0.000 1.165 90 Y CA 1.022 59.260 58.100 0.230 0.000 1.473 90 Y CB 0.223 38.785 38.460 0.169 0.000 1.224 90 Y HN 0.172 nan 8.280 nan 0.000 0.533 91 G N 4.164 112.607 108.800 -0.594 0.000 2.234 91 G HA2 -0.259 3.744 3.960 0.072 0.000 0.235 91 G HA3 -0.259 3.744 3.960 0.072 0.000 0.235 91 G C 0.856 175.663 174.900 -0.155 0.000 0.997 91 G CA 0.489 45.342 45.100 -0.411 0.000 0.623 91 G HN 0.539 nan 8.290 nan 0.000 0.514 92 Q N -0.148 119.614 119.800 -0.064 0.000 2.471 92 Q HA 0.189 4.573 4.340 0.072 0.000 0.241 92 Q C 0.217 176.222 176.000 0.009 0.000 0.886 92 Q CA 0.732 56.524 55.803 -0.018 0.000 0.953 92 Q CB 0.467 29.207 28.738 0.004 0.000 1.108 92 Q HN 0.529 nan 8.270 nan 0.000 0.575 93 D N 2.579 123.014 120.400 0.059 0.000 2.359 93 D HA 0.131 4.815 4.640 0.072 0.000 0.230 93 D C -1.710 174.640 176.300 0.084 0.000 1.118 93 D CA -2.126 51.935 54.000 0.102 0.000 0.844 93 D CB 1.652 42.569 40.800 0.195 0.000 1.059 93 D HN -0.185 nan 8.370 nan 0.000 0.493 94 P HA -0.184 nan 4.420 nan 0.000 0.216 94 P C 1.280 178.595 177.300 0.025 0.000 1.153 94 P CA 0.804 63.910 63.100 0.009 0.000 0.858 94 P CB 0.266 31.964 31.700 -0.003 0.000 0.789 95 S N -1.748 113.991 115.700 0.065 0.000 2.345 95 S HA -0.115 4.399 4.470 0.072 0.000 0.219 95 S C 1.718 176.386 174.600 0.114 0.000 1.031 95 S CA 0.563 58.801 58.200 0.063 0.000 0.984 95 S CB -1.052 62.179 63.200 0.053 0.000 0.874 95 S HN -0.015 nan 8.310 nan 0.000 0.451 96 F N 2.516 122.497 119.950 0.051 0.000 2.161 96 F HA -0.109 4.461 4.527 0.071 0.000 0.300 96 F C 2.321 178.181 175.800 0.101 0.000 1.089 96 F CA 1.975 60.037 58.000 0.103 0.000 1.282 96 F CB -1.069 38.078 39.000 0.244 0.000 1.010 96 F HN 0.180 nan 8.300 nan 0.000 0.485 97 T N 0.486 115.034 114.554 -0.010 0.000 2.684 97 T HA -0.190 4.203 4.350 0.072 0.000 0.267 97 T C 2.247 176.886 174.700 -0.100 0.000 1.036 97 T CA 1.532 63.550 62.100 -0.137 0.000 1.148 97 T CB -0.872 67.856 68.868 -0.234 0.000 0.863 97 T HN 0.363 nan 8.240 nan 0.000 0.436 98 A N 0.768 123.542 122.820 -0.078 0.000 1.933 98 A HA -0.018 4.346 4.320 0.072 0.000 0.218 98 A C 2.265 179.792 177.584 -0.095 0.000 1.175 98 A CA 1.139 53.138 52.037 -0.064 0.000 0.628 98 A CB -0.761 18.211 19.000 -0.046 0.000 0.814 98 A HN 0.507 nan 8.150 nan 0.000 0.444 99 I N -0.542 119.937 120.570 -0.153 0.000 2.142 99 I HA -0.251 3.962 4.170 0.072 0.000 0.240 99 I C 2.359 178.335 176.117 -0.234 0.000 1.078 99 I CA 1.240 62.432 61.300 -0.180 0.000 1.343 99 I CB -0.196 37.698 38.000 -0.176 0.000 1.046 99 I HN 0.284 nan 8.210 nan 0.000 0.405 100 L N 0.154 121.135 121.223 -0.404 0.000 2.362 100 L HA -0.202 4.182 4.340 0.072 0.000 0.219 100 L C 1.569 178.342 176.870 -0.162 0.000 1.134 100 L CA 1.020 55.648 54.840 -0.353 0.000 0.807 100 L CB -0.504 41.246 42.059 -0.514 0.000 0.927 100 L HN 0.314 nan 8.230 nan 0.000 0.447 101 D N -1.153 119.216 120.400 -0.051 0.000 2.312 101 D HA -0.067 4.616 4.640 0.072 0.000 0.211 101 D C 1.856 178.139 176.300 -0.028 0.000 0.964 101 D CA 0.786 54.788 54.000 0.004 0.000 0.877 101 D CB 0.515 41.340 40.800 0.041 0.000 0.924 101 D HN 0.152 nan 8.370 nan 0.000 0.515 102 S N -1.229 114.442 115.700 -0.048 0.000 2.589 102 S HA 0.277 4.790 4.470 0.072 0.000 0.235 102 S C 0.621 175.204 174.600 -0.028 0.000 1.051 102 S CA -0.200 57.980 58.200 -0.033 0.000 0.978 102 S CB 1.391 64.574 63.200 -0.029 0.000 0.929 102 S HN 0.062 nan 8.310 nan 0.000 0.523 103 M N 1.183 120.754 119.600 -0.049 0.000 2.550 103 M HA 0.480 5.004 4.480 0.072 0.000 0.292 103 M C -1.808 174.467 176.300 -0.040 0.000 1.221 103 M CA -0.768 54.521 55.300 -0.019 0.000 0.873 103 M CB 1.896 34.498 32.600 0.002 0.000 1.727 103 M HN -0.162 nan 8.290 nan 0.000 0.459 104 D N 1.420 121.831 120.400 0.018 0.000 2.268 104 D HA 0.689 5.372 4.640 0.072 0.000 0.249 104 D C -0.933 175.369 176.300 0.004 0.000 1.008 104 D CA -0.128 53.852 54.000 -0.033 0.000 0.939 104 D CB 1.762 42.564 40.800 0.004 0.000 1.170 104 D HN 0.402 nan 8.370 nan 0.000 0.468 105 I N 1.084 121.605 120.570 -0.082 0.000 2.465 105 I HA 0.300 4.513 4.170 0.072 0.000 0.291 105 I C -0.896 175.253 176.117 0.053 0.000 1.014 105 I CA -0.760 60.571 61.300 0.051 0.000 1.093 105 I CB 1.311 39.210 38.000 -0.169 0.000 1.267 105 I HN 0.059 nan 8.210 nan 0.000 0.431 106 F N 6.592 126.745 119.950 0.340 0.000 2.411 106 F HA 0.511 5.080 4.527 0.070 0.000 0.352 106 F C -0.332 175.479 175.800 0.019 0.000 1.123 106 F CA -0.695 57.487 58.000 0.303 0.000 1.044 106 F CB 1.583 40.925 39.000 0.570 0.000 1.135 106 F HN 0.199 nan 8.300 nan 0.000 0.461 107 L N 3.763 125.101 121.223 0.191 0.000 2.349 107 L HA 0.463 4.846 4.340 0.072 0.000 0.278 107 L C -0.604 176.241 176.870 -0.041 0.000 0.996 107 L CA -0.302 54.585 54.840 0.078 0.000 0.825 107 L CB 1.566 43.869 42.059 0.406 0.000 1.243 107 L HN 0.646 nan 8.230 nan 0.000 0.412 108 E N 4.785 124.838 120.200 -0.244 0.000 2.070 108 E HA 0.252 4.646 4.350 0.072 0.000 0.261 108 E C 0.486 177.077 176.600 -0.014 0.000 0.926 108 E CA -0.174 56.168 56.400 -0.097 0.000 0.760 108 E CB 0.694 30.332 29.700 -0.102 0.000 1.133 108 E HN 0.810 nan 8.360 nan 0.000 0.420 109 I N 2.904 123.499 120.570 0.041 0.000 2.353 109 I HA -0.095 4.118 4.170 0.072 0.000 0.248 109 I C 0.401 176.506 176.117 -0.020 0.000 1.119 109 I CA 0.606 61.914 61.300 0.013 0.000 1.417 109 I CB 0.344 38.365 38.000 0.035 0.000 1.078 109 I HN 0.283 nan 8.210 nan 0.000 0.421 110 V N 1.056 120.999 119.914 0.049 0.000 2.327 110 V HA 0.127 4.291 4.120 0.072 0.000 0.272 110 V C 0.752 176.904 176.094 0.097 0.000 1.019 110 V CA -0.157 62.144 62.300 0.002 0.000 0.814 110 V CB 0.818 32.649 31.823 0.013 0.000 1.040 110 V HN 0.162 nan 8.190 nan 0.000 0.440 111 T N 1.547 116.156 114.554 0.093 0.000 3.023 111 T HA -0.039 4.354 4.350 0.072 0.000 0.266 111 T C 0.921 175.718 174.700 0.162 0.000 1.093 111 T CA 1.101 63.295 62.100 0.156 0.000 1.129 111 T CB -0.164 68.814 68.868 0.183 0.000 0.899 111 T HN 0.660 nan 8.240 nan 0.000 0.491 112 N N 1.080 119.876 118.700 0.160 0.000 2.790 112 N HA 0.152 4.936 4.740 0.072 0.000 0.256 112 N C -2.336 173.320 175.510 0.244 0.000 1.409 112 N CA -1.899 51.271 53.050 0.200 0.000 0.799 112 N CB 1.568 40.189 38.487 0.224 0.000 1.170 112 N HN -0.055 nan 8.380 nan 0.000 0.507 113 P HA -0.055 nan 4.420 nan 0.000 0.217 113 P C 0.340 177.794 177.300 0.256 0.000 1.151 113 P CA 1.057 64.303 63.100 0.244 0.000 0.828 113 P CB 0.439 32.261 31.700 0.203 0.000 0.788 114 D N 0.027 120.558 120.400 0.219 0.000 2.117 114 D HA -0.079 4.604 4.640 0.072 0.000 0.198 114 D C 2.356 178.799 176.300 0.239 0.000 0.982 114 D CA 1.654 55.768 54.000 0.189 0.000 0.828 114 D CB -1.194 39.697 40.800 0.151 0.000 0.967 114 D HN 0.182 nan 8.370 nan 0.000 0.464 115 G N 0.203 109.197 108.800 0.323 0.000 2.418 115 G HA2 -0.274 3.730 3.960 0.072 0.000 0.217 115 G HA3 -0.274 3.730 3.960 0.072 0.000 0.217 115 G C 1.464 176.676 174.900 0.519 0.000 1.158 115 G CA 0.244 45.630 45.100 0.477 0.000 0.771 115 G HN 0.185 nan 8.290 nan 0.000 0.545 116 F N 2.534 122.667 119.950 0.304 0.000 2.095 116 F HA 0.000 4.565 4.527 0.063 0.000 0.298 116 F C 2.809 178.807 175.800 0.330 0.000 1.104 116 F CA 1.226 59.409 58.000 0.305 0.000 1.232 116 F CB -0.513 38.600 39.000 0.189 0.000 0.987 116 F HN 0.230 nan 8.300 nan 0.000 0.475 117 A N -0.304 122.641 122.820 0.208 0.000 1.908 117 A HA -0.247 4.117 4.320 0.072 0.000 0.218 117 A C 2.186 179.844 177.584 0.124 0.000 1.181 117 A CA 1.653 53.731 52.037 0.069 0.000 0.627 117 A CB -1.653 17.395 19.000 0.080 0.000 0.818 117 A HN 0.480 nan 8.150 nan 0.000 0.445 118 F N 1.944 121.903 119.950 0.016 0.000 2.161 118 F HA -0.191 4.375 4.527 0.066 0.000 0.300 118 F C 2.758 178.564 175.800 0.010 0.000 1.089 118 F CA 2.250 60.214 58.000 -0.060 0.000 1.282 118 F CB -0.594 38.256 39.000 -0.250 0.000 1.010 118 F HN 0.372 nan 8.300 nan 0.000 0.485 119 T N -3.337 111.327 114.554 0.183 0.000 2.929 119 T HA -0.210 4.184 4.350 0.072 0.000 0.271 119 T C 1.871 176.568 174.700 -0.005 0.000 1.085 119 T CA 1.738 63.904 62.100 0.111 0.000 1.125 119 T CB -0.688 68.370 68.868 0.316 0.000 0.874 119 T HN 0.456 nan 8.240 nan 0.000 0.494 120 H N -0.367 118.693 119.070 -0.016 0.000 2.520 120 H HA 0.320 4.923 4.556 0.079 0.000 0.279 120 H C 2.411 177.681 175.328 -0.097 0.000 0.990 120 H CA 0.894 56.925 56.048 -0.027 0.000 1.288 120 H CB 0.381 30.032 29.762 -0.184 0.000 1.446 120 H HN 0.438 nan 8.280 nan 0.000 0.538 121 S N -0.369 115.300 115.700 -0.051 0.000 2.398 121 S HA -0.018 4.495 4.470 0.072 0.000 0.220 121 S C 1.704 176.144 174.600 -0.267 0.000 1.046 121 S CA 0.685 58.803 58.200 -0.136 0.000 0.953 121 S CB 0.432 63.553 63.200 -0.133 0.000 0.856 121 S HN 0.314 nan 8.310 nan 0.000 0.506 122 Q N -0.191 119.281 119.800 -0.545 0.000 2.404 122 Q HA 0.356 4.739 4.340 0.072 0.000 0.262 122 Q C -0.321 175.356 176.000 -0.538 0.000 0.846 122 Q CA 0.215 55.632 55.803 -0.644 0.000 0.978 122 Q CB 0.324 28.386 28.738 -1.127 0.000 1.156 122 Q HN 0.396 nan 8.270 nan 0.000 0.548 123 N N 0.601 118.968 118.700 -0.554 0.000 2.599 123 N HA 0.123 4.907 4.740 0.072 0.000 0.283 123 N C 0.039 175.509 175.510 -0.068 0.000 1.160 123 N CA 0.010 52.949 53.050 -0.185 0.000 0.869 123 N CB 1.523 40.032 38.487 0.037 0.000 1.448 123 N HN -0.174 nan 8.380 nan 0.000 0.535 124 R N 2.968 123.393 120.500 -0.125 0.000 2.152 124 R HA 0.095 4.478 4.340 0.072 0.000 0.232 124 R C 0.644 176.825 176.300 -0.199 0.000 1.117 124 R CA 1.493 57.456 56.100 -0.228 0.000 0.981 124 R CB -0.169 29.935 30.300 -0.327 0.000 0.870 124 R HN 0.537 nan 8.270 nan 0.000 0.451 125 L N -0.073 121.107 121.223 -0.072 0.000 2.592 125 L HA 0.157 4.540 4.340 0.072 0.000 0.227 125 L C 0.120 176.988 176.870 -0.004 0.000 1.127 125 L CA -0.154 54.633 54.840 -0.087 0.000 0.884 125 L CB -1.015 41.013 42.059 -0.052 0.000 1.065 125 L HN 0.275 nan 8.230 nan 0.000 0.457 126 W N 1.664 122.960 121.300 -0.007 0.000 2.295 126 W HA -0.066 4.639 4.660 0.076 0.000 0.335 126 W C 1.402 177.944 176.519 0.038 0.000 1.351 126 W CA 0.416 57.816 57.345 0.091 0.000 1.273 126 W CB 0.640 30.296 29.460 0.326 0.000 1.214 126 W HN 0.237 nan 8.180 nan 0.000 0.563 127 R N 3.670 123.800 120.500 -0.616 0.000 2.191 127 R HA 0.056 4.440 4.340 0.072 0.000 0.196 127 R C 0.645 176.770 176.300 -0.292 0.000 0.991 127 R CA 0.333 56.190 56.100 -0.406 0.000 1.075 127 R CB 0.186 30.186 30.300 -0.500 0.000 1.040 127 R HN 0.340 nan 8.270 nan 0.000 0.526 128 K N 0.711 120.699 120.400 -0.686 0.000 2.318 128 K HA 0.108 4.471 4.320 0.072 0.000 0.243 128 K C 0.521 177.311 176.600 0.316 0.000 1.047 128 K CA 0.155 56.357 56.287 -0.141 0.000 0.937 128 K CB 0.504 32.858 32.500 -0.243 0.000 1.225 128 K HN 0.115 nan 8.250 nan 0.000 0.506 129 T N -0.938 113.776 114.554 0.267 0.000 2.801 129 T HA 0.177 4.571 4.350 0.072 0.000 0.324 129 T C 0.797 175.672 174.700 0.292 0.000 1.088 129 T CA -0.452 61.798 62.100 0.250 0.000 0.975 129 T CB 0.402 69.333 68.868 0.105 0.000 1.316 129 T HN 0.344 nan 8.240 nan 0.000 0.533 130 R N 0.565 121.114 120.500 0.081 0.000 2.662 130 R HA 0.258 4.641 4.340 0.072 0.000 0.396 130 R C 0.410 176.541 176.300 -0.282 0.000 1.096 130 R CA -0.230 55.820 56.100 -0.083 0.000 1.081 130 R CB -0.106 30.103 30.300 -0.152 0.000 1.382 130 R HN 0.841 nan 8.270 nan 0.000 0.580 131 S N -0.092 115.331 115.700 -0.462 0.000 2.562 131 S HA 0.300 4.813 4.470 0.072 0.000 0.281 131 S C 1.036 175.304 174.600 -0.553 0.000 1.333 131 S CA -0.615 56.960 58.200 -1.041 0.000 1.052 131 S CB 1.412 64.191 63.200 -0.702 0.000 0.884 131 S HN 0.101 nan 8.310 nan 0.000 0.506 132 V N 0.410 120.028 119.914 -0.494 0.000 4.247 132 V HA 0.956 5.119 4.120 0.072 0.000 0.284 132 V C 0.417 176.474 176.094 -0.061 0.000 1.349 132 V CA 0.133 62.347 62.300 -0.144 0.000 0.885 132 V CB 0.668 32.477 31.823 -0.024 0.000 1.296 132 V HN 1.422 nan 8.190 nan 0.000 0.458 133 T N -4.504 110.052 114.554 0.003 0.000 2.624 133 T HA 0.285 4.679 4.350 0.072 0.000 0.245 133 T C 0.636 175.357 174.700 0.034 0.000 1.991 133 T CA 0.446 62.566 62.100 0.034 0.000 0.928 133 T CB 0.263 69.154 68.868 0.038 0.000 2.242 133 T HN 0.727 nan 8.240 nan 0.000 0.375 134 S N 0.071 115.790 115.700 0.032 0.000 3.142 134 S HA 0.339 4.852 4.470 0.072 0.000 0.223 134 S C 1.587 176.194 174.600 0.013 0.000 0.939 134 S CA 0.460 58.676 58.200 0.027 0.000 0.826 134 S CB -0.097 63.125 63.200 0.036 0.000 0.823 134 S HN 0.658 nan 8.310 nan 0.000 0.612 135 S N 1.501 117.207 115.700 0.010 0.000 2.881 135 S HA 0.323 4.837 4.470 0.072 0.000 0.228 135 S C 0.070 174.654 174.600 -0.027 0.000 0.965 135 S CA -0.043 58.155 58.200 -0.004 0.000 0.998 135 S CB -0.146 63.056 63.200 0.003 0.000 0.795 135 S HN 0.326 nan 8.310 nan 0.000 0.518 136 S N 0.194 115.875 115.700 -0.031 0.000 2.552 136 S HA 0.423 4.937 4.470 0.072 0.000 0.272 136 S C -0.196 174.382 174.600 -0.036 0.000 1.150 136 S CA -0.697 57.473 58.200 -0.050 0.000 0.849 136 S CB 0.431 63.570 63.200 -0.101 0.000 1.113 136 S HN 0.018 nan 8.310 nan 0.000 0.458 137 L N 1.420 122.623 121.223 -0.033 0.000 2.567 137 L HA 0.328 4.711 4.340 0.072 0.000 0.225 137 L C 0.902 177.761 176.870 -0.019 0.000 1.119 137 L CA 0.321 55.149 54.840 -0.020 0.000 0.871 137 L CB -1.888 40.164 42.059 -0.011 0.000 1.036 137 L HN 0.543 nan 8.230 nan 0.000 0.459 138 c N 1.068 119.647 118.600 -0.035 0.000 2.637 138 c HA 0.392 5.005 4.570 0.072 0.000 0.418 138 c C 0.971 175.059 174.090 -0.004 0.000 1.319 138 c CA -0.494 55.824 56.329 -0.018 0.000 1.949 138 c CB 1.344 43.809 42.510 -0.074 0.000 2.639 138 c HN 0.032 nan 8.230 nan 0.000 0.594 139 V N 3.621 123.576 119.914 0.068 0.000 2.581 139 V HA 0.883 5.046 4.120 0.072 0.000 0.303 139 V C 0.512 176.728 176.094 0.203 0.000 1.041 139 V CA 0.742 63.076 62.300 0.057 0.000 0.907 139 V CB 1.184 32.980 31.823 -0.045 0.000 0.994 139 V HN 1.389 nan 8.190 nan 0.000 0.442 140 G N 3.228 112.097 108.800 0.115 0.000 2.675 140 G HA2 0.087 4.090 3.960 0.072 0.000 0.686 140 G HA3 0.087 4.090 3.960 0.072 0.000 0.686 140 G C -1.330 173.687 174.900 0.196 0.000 1.215 140 G CA -0.420 44.794 45.100 0.189 0.000 0.777 140 G HN 0.889 nan 8.290 nan 0.000 0.638 141 V N 1.362 121.348 119.914 0.120 0.000 2.823 141 V HA 0.588 4.751 4.120 0.072 0.000 0.312 141 V C -0.215 175.908 176.094 0.048 0.000 1.072 141 V CA -0.568 61.768 62.300 0.061 0.000 0.937 141 V CB 1.995 33.772 31.823 -0.076 0.000 1.013 141 V HN 0.964 nan 8.190 nan 0.000 0.430 142 D N 2.869 123.294 120.400 0.042 0.000 2.359 142 D HA 0.266 4.950 4.640 0.072 0.000 0.250 142 D C 1.004 177.420 176.300 0.194 0.000 1.264 142 D CA 0.241 54.317 54.000 0.126 0.000 0.911 142 D CB 1.657 42.525 40.800 0.113 0.000 1.056 142 D HN 0.662 nan 8.370 nan 0.000 0.499 143 A N 4.403 127.359 122.820 0.226 0.000 2.125 143 A HA -0.208 4.156 4.320 0.072 0.000 0.219 143 A C 1.739 179.546 177.584 0.372 0.000 1.156 143 A CA 0.816 52.975 52.037 0.203 0.000 0.671 143 A CB -0.262 18.836 19.000 0.163 0.000 0.794 143 A HN 0.539 nan 8.150 nan 0.000 0.459 144 N N -0.748 118.196 118.700 0.408 0.000 2.276 144 N HA 0.071 4.855 4.740 0.072 0.000 0.212 144 N C 0.937 176.683 175.510 0.393 0.000 1.127 144 N CA 0.098 53.410 53.050 0.437 0.000 0.834 144 N CB 0.078 38.745 38.487 0.301 0.000 1.014 144 N HN 0.203 nan 8.380 nan 0.000 0.491 145 R N -0.949 119.767 120.500 0.360 0.000 2.531 145 R HA 0.232 4.615 4.340 0.072 0.000 0.316 145 R C 0.526 177.014 176.300 0.313 0.000 0.955 145 R CA -0.080 56.183 56.100 0.271 0.000 1.120 145 R CB -0.315 30.086 30.300 0.168 0.000 1.361 145 R HN 0.277 nan 8.270 nan 0.000 0.534 146 N N -0.238 118.668 118.700 0.342 0.000 2.336 146 N HA 0.002 4.785 4.740 0.072 0.000 0.189 146 N C -0.539 175.045 175.510 0.122 0.000 1.113 146 N CA -0.072 53.113 53.050 0.224 0.000 0.858 146 N CB 0.417 38.878 38.487 -0.044 0.000 0.970 146 N HN -0.021 nan 8.380 nan 0.000 0.471 147 W N 0.785 122.135 121.300 0.084 0.000 2.253 147 W HA 0.208 4.911 4.660 0.072 0.000 0.348 147 W C 0.567 177.114 176.519 0.047 0.000 1.229 147 W CA -0.519 56.798 57.345 -0.046 0.000 1.335 147 W CB 0.252 29.684 29.460 -0.047 0.000 1.165 147 W HN -0.081 nan 8.180 nan 0.000 0.631 148 D N 1.336 121.877 120.400 0.234 0.000 2.619 148 D HA 0.405 5.089 4.640 0.072 0.000 0.224 148 D C -0.977 175.489 176.300 0.278 0.000 1.133 148 D CA 0.096 54.226 54.000 0.218 0.000 1.017 148 D CB -0.575 40.323 40.800 0.164 0.000 1.077 148 D HN 0.361 nan 8.370 nan 0.000 0.503 149 A N 1.210 124.111 122.820 0.136 0.000 2.768 149 A HA 0.577 4.940 4.320 0.072 0.000 0.298 149 A C 0.881 178.119 177.584 -0.577 0.000 1.159 149 A CA -0.297 51.630 52.037 -0.182 0.000 0.783 149 A CB 0.464 19.515 19.000 0.086 0.000 1.333 149 A HN 0.479 nan 8.150 nan 0.000 0.412 150 G N 0.991 109.316 108.800 -0.792 0.000 2.249 150 G HA2 -0.220 3.784 3.960 0.072 0.000 0.273 150 G HA3 -0.220 3.784 3.960 0.072 0.000 0.273 150 G C 0.137 174.929 174.900 -0.181 0.000 1.036 150 G CA 0.442 45.186 45.100 -0.593 0.000 0.824 150 G HN 1.779 nan 8.290 nan 0.000 0.504 151 F N 0.633 120.461 119.950 -0.203 0.000 2.629 151 F HA 0.361 4.931 4.527 0.072 0.000 0.377 151 F C 1.596 177.268 175.800 -0.213 0.000 1.101 151 F CA 1.647 59.551 58.000 -0.160 0.000 1.301 151 F CB 0.506 39.430 39.000 -0.127 0.000 1.062 151 F HN 1.134 nan 8.300 nan 0.000 0.583 152 G N 3.782 111.789 108.800 -1.321 0.000 2.205 152 G HA2 -0.302 3.701 3.960 0.072 0.000 0.261 152 G HA3 -0.302 3.701 3.960 0.072 0.000 0.261 152 G C 0.586 175.250 174.900 -0.393 0.000 0.980 152 G CA 0.351 44.811 45.100 -1.066 0.000 0.632 152 G HN 0.707 nan 8.290 nan 0.000 0.533 153 K N 0.607 120.871 120.400 -0.227 0.000 2.140 153 K HA 0.644 5.007 4.320 0.072 0.000 0.237 153 K C 1.114 177.686 176.600 -0.047 0.000 1.045 153 K CA -0.177 56.061 56.287 -0.081 0.000 0.896 153 K CB 0.433 32.928 32.500 -0.009 0.000 1.122 153 K HN 0.608 nan 8.250 nan 0.000 0.503 154 A N 0.021 122.835 122.820 -0.010 0.000 2.565 154 A HA 0.324 4.688 4.320 0.072 0.000 0.237 154 A C 0.984 178.565 177.584 -0.004 0.000 1.053 154 A CA 1.076 53.108 52.037 -0.008 0.000 0.755 154 A CB -0.756 18.244 19.000 -0.001 0.000 0.980 154 A HN 0.875 nan 8.150 nan 0.000 0.506 155 G N -0.221 108.561 108.800 -0.030 0.000 2.159 155 G HA2 0.409 4.412 3.960 0.072 0.000 0.170 155 G HA3 0.409 4.412 3.960 0.072 0.000 0.170 155 G C 0.073 174.951 174.900 -0.037 0.000 1.007 155 G CA 0.341 45.413 45.100 -0.046 0.000 0.672 155 G HN 2.444 nan 8.290 nan 0.000 0.507 156 A N -0.951 121.859 122.820 -0.017 0.000 2.606 156 A HA 0.936 5.300 4.320 0.072 0.000 0.293 156 A C -0.256 177.345 177.584 0.027 0.000 1.082 156 A CA 0.505 52.554 52.037 0.020 0.000 0.685 156 A CB 1.304 20.350 19.000 0.077 0.000 1.284 156 A HN 1.691 nan 8.150 nan 0.000 0.408 157 S N -0.370 115.313 115.700 -0.027 0.000 2.608 157 S HA 0.559 5.072 4.470 0.072 0.000 0.291 157 S C 1.008 175.476 174.600 -0.220 0.000 1.146 157 S CA 0.293 58.455 58.200 -0.064 0.000 1.043 157 S CB 1.200 64.369 63.200 -0.052 0.000 1.037 157 S HN 1.770 nan 8.310 nan 0.000 0.520 158 S N 1.970 117.591 115.700 -0.131 0.000 2.540 158 S HA 0.196 4.710 4.470 0.072 0.000 0.218 158 S C 0.563 175.130 174.600 -0.055 0.000 0.977 158 S CA -0.216 57.901 58.200 -0.138 0.000 0.918 158 S CB -0.056 63.191 63.200 0.078 0.000 0.806 158 S HN 0.586 nan 8.310 nan 0.000 0.496 159 S N 2.647 118.272 115.700 -0.125 0.000 2.489 159 S HA 0.429 4.942 4.470 0.072 0.000 0.277 159 S C -1.824 172.419 174.600 -0.594 0.000 1.230 159 S CA -1.568 56.477 58.200 -0.259 0.000 1.053 159 S CB 0.998 64.101 63.200 -0.162 0.000 0.955 159 S HN 0.036 nan 8.310 nan 0.000 0.488 160 P HA -0.010 nan 4.420 nan 0.000 0.219 160 P C 0.876 177.827 177.300 -0.581 0.000 1.146 160 P CA 0.948 63.259 63.100 -1.316 0.000 0.808 160 P CB -0.092 31.166 31.700 -0.738 0.000 0.779 161 c N -1.775 116.630 118.600 -0.325 0.000 2.562 161 c HA 0.178 4.792 4.570 0.072 0.000 0.266 161 c C 1.568 175.579 174.090 -0.132 0.000 1.382 161 c CA -0.225 56.007 56.329 -0.163 0.000 1.742 161 c CB -1.643 40.804 42.510 -0.105 0.000 1.812 161 c HN 0.218 nan 8.230 nan 0.000 0.559 162 S N 0.998 116.610 115.700 -0.148 0.000 2.585 162 S HA 0.050 4.563 4.470 0.072 0.000 0.273 162 S C 1.219 175.763 174.600 -0.093 0.000 1.339 162 S CA -0.073 58.069 58.200 -0.096 0.000 1.028 162 S CB 0.503 63.658 63.200 -0.075 0.000 0.906 162 S HN 0.446 nan 8.310 nan 0.000 0.528 163 E N 1.651 121.780 120.200 -0.119 0.000 2.347 163 E HA -0.063 4.330 4.350 0.072 0.000 0.196 163 E C 1.207 177.730 176.600 -0.130 0.000 1.008 163 E CA 1.159 57.453 56.400 -0.176 0.000 0.852 163 E CB -0.144 29.448 29.700 -0.179 0.000 0.783 163 E HN 0.827 nan 8.360 nan 0.000 0.505 164 T N -2.098 112.415 114.554 -0.069 0.000 3.248 164 T HA 0.060 4.453 4.350 0.072 0.000 0.271 164 T C 0.138 174.847 174.700 0.014 0.000 1.005 164 T CA -0.674 61.407 62.100 -0.031 0.000 0.902 164 T CB -0.664 68.176 68.868 -0.046 0.000 1.102 164 T HN -0.057 nan 8.240 nan 0.000 0.548 165 Y N 4.229 124.445 120.300 -0.139 0.000 2.620 165 Y HA 0.161 4.754 4.550 0.071 0.000 0.330 165 Y C 1.323 177.145 175.900 -0.131 0.000 1.186 165 Y CA -0.733 57.246 58.100 -0.201 0.000 1.467 165 Y CB 0.509 38.865 38.460 -0.174 0.000 1.262 165 Y HN 0.506 nan 8.280 nan 0.000 0.550 166 H N 3.481 122.293 119.070 -0.431 0.000 2.548 166 H HA 0.418 5.017 4.556 0.072 0.000 0.268 166 H C 1.025 176.053 175.328 -0.500 0.000 0.975 166 H CA -0.304 55.503 56.048 -0.401 0.000 1.195 166 H CB -0.427 29.066 29.762 -0.448 0.000 1.397 166 H HN 0.918 nan 8.280 nan 0.000 0.572 167 G N 0.913 108.956 108.800 -1.260 0.000 2.757 167 G HA2 -0.299 3.704 3.960 0.072 0.000 0.638 167 G HA3 -0.299 3.704 3.960 0.072 0.000 0.638 167 G C 0.773 175.624 174.900 -0.081 0.000 1.344 167 G CA -0.162 44.455 45.100 -0.804 0.000 0.855 167 G HN 0.570 nan 8.290 nan 0.000 0.537 168 K N -0.818 119.546 120.400 -0.061 0.000 2.057 168 K HA 0.083 4.446 4.320 0.072 0.000 0.207 168 K C 1.099 177.815 176.600 0.194 0.000 1.049 168 K CA 1.994 58.345 56.287 0.108 0.000 0.931 168 K CB -0.042 32.504 32.500 0.077 0.000 0.714 168 K HN 1.325 nan 8.250 nan 0.000 0.440 169 Y N -2.308 117.983 120.300 -0.015 0.000 2.638 169 Y HA 0.633 5.226 4.550 0.072 0.000 0.335 169 Y C -0.950 174.406 175.900 -0.906 0.000 1.155 169 Y CA -1.843 56.017 58.100 -0.399 0.000 1.046 169 Y CB 0.753 39.059 38.460 -0.257 0.000 1.303 169 Y HN 0.023 nan 8.280 nan 0.000 0.460 170 A N 1.595 123.573 122.820 -1.403 0.000 2.565 170 A HA 0.226 4.589 4.320 0.072 0.000 0.237 170 A C 0.412 177.729 177.584 -0.445 0.000 1.053 170 A CA 0.657 52.068 52.037 -1.044 0.000 0.755 170 A CB -1.198 17.396 19.000 -0.676 0.000 0.980 170 A HN 1.096 nan 8.150 nan 0.000 0.506 171 N N 0.226 118.674 118.700 -0.419 0.000 2.782 171 N HA -0.262 4.522 4.740 0.072 0.000 0.251 171 N C 0.988 176.314 175.510 -0.307 0.000 1.101 171 N CA 0.831 53.655 53.050 -0.377 0.000 0.764 171 N CB -1.489 36.820 38.487 -0.298 0.000 1.122 171 N HN 0.970 nan 8.380 nan 0.000 0.561 172 S N -0.980 114.429 115.700 -0.484 0.000 2.428 172 S HA -0.079 4.434 4.470 0.072 0.000 0.230 172 S C 0.625 175.040 174.600 -0.309 0.000 1.014 172 S CA 0.580 58.406 58.200 -0.624 0.000 0.957 172 S CB 0.280 62.844 63.200 -1.060 0.000 0.784 172 S HN 0.206 nan 8.310 nan 0.000 0.499 173 E N 1.337 121.377 120.200 -0.267 0.000 2.259 173 E HA 0.239 4.633 4.350 0.072 0.000 0.281 173 E C 0.936 177.450 176.600 -0.144 0.000 1.027 173 E CA -0.218 56.083 56.400 -0.166 0.000 0.838 173 E CB 1.765 31.377 29.700 -0.146 0.000 1.066 173 E HN 0.071 nan 8.360 nan 0.000 0.401 174 V N 3.606 123.492 119.914 -0.048 0.000 2.490 174 V HA -0.293 3.871 4.120 0.072 0.000 0.250 174 V C 1.297 177.358 176.094 -0.055 0.000 1.061 174 V CA 2.079 64.359 62.300 -0.033 0.000 1.064 174 V CB -0.051 31.790 31.823 0.031 0.000 0.670 174 V HN 0.544 nan 8.190 nan 0.000 0.461 175 E N -0.225 119.956 120.200 -0.032 0.000 2.204 175 E HA -0.135 4.258 4.350 0.072 0.000 0.195 175 E C 1.968 178.506 176.600 -0.104 0.000 0.990 175 E CA 1.477 57.869 56.400 -0.014 0.000 0.821 175 E CB -0.292 29.439 29.700 0.052 0.000 0.750 175 E HN 0.563 nan 8.360 nan 0.000 0.477 176 V N 0.306 120.057 119.914 -0.272 0.000 2.426 176 V HA -0.094 4.069 4.120 0.072 0.000 0.242 176 V C 2.069 177.787 176.094 -0.627 0.000 1.036 176 V CA 1.048 62.953 62.300 -0.659 0.000 1.044 176 V CB -0.270 30.976 31.823 -0.961 0.000 0.688 176 V HN 0.080 nan 8.190 nan 0.000 0.462 177 K N 1.284 121.438 120.400 -0.409 0.000 2.113 177 K HA -0.147 4.216 4.320 0.072 0.000 0.208 177 K C 2.245 178.726 176.600 -0.199 0.000 1.047 177 K CA 1.992 58.099 56.287 -0.300 0.000 0.928 177 K CB -0.779 31.613 32.500 -0.181 0.000 0.716 177 K HN 0.449 nan 8.250 nan 0.000 0.446 178 S N 0.309 115.927 115.700 -0.135 0.000 2.383 178 S HA -0.083 4.430 4.470 0.072 0.000 0.229 178 S C 1.949 176.541 174.600 -0.012 0.000 1.030 178 S CA 1.447 59.623 58.200 -0.040 0.000 1.002 178 S CB -0.272 62.924 63.200 -0.006 0.000 0.829 178 S HN 0.287 nan 8.310 nan 0.000 0.467 179 I N 0.762 121.277 120.570 -0.092 0.000 2.333 179 I HA -0.089 4.125 4.170 0.072 0.000 0.246 179 I C 2.200 178.236 176.117 -0.136 0.000 1.106 179 I CA 0.589 61.836 61.300 -0.089 0.000 1.411 179 I CB -0.501 37.482 38.000 -0.028 0.000 1.082 179 I HN 0.123 nan 8.210 nan 0.000 0.420 180 V N 1.296 121.020 119.914 -0.316 0.000 2.252 180 V HA -0.351 3.812 4.120 0.072 0.000 0.249 180 V C 2.120 178.202 176.094 -0.019 0.000 1.056 180 V CA 2.263 64.364 62.300 -0.332 0.000 1.022 180 V CB -0.668 30.842 31.823 -0.521 0.000 0.641 180 V HN 0.425 nan 8.190 nan 0.000 0.445 181 D N -0.921 119.474 120.400 -0.009 0.000 2.144 181 D HA -0.169 4.514 4.640 0.072 0.000 0.199 181 D C 1.875 178.253 176.300 0.130 0.000 0.984 181 D CA 1.238 55.278 54.000 0.067 0.000 0.834 181 D CB -0.337 40.498 40.800 0.058 0.000 0.955 181 D HN 0.472 nan 8.370 nan 0.000 0.465 182 F N 1.424 121.384 119.950 0.016 0.000 2.134 182 F HA -0.194 4.380 4.527 0.078 0.000 0.299 182 F C 2.191 178.055 175.800 0.107 0.000 1.097 182 F CA 0.987 59.023 58.000 0.061 0.000 1.264 182 F CB -0.245 38.784 39.000 0.049 0.000 1.001 182 F HN -0.225 nan 8.300 nan 0.000 0.479 183 V N 0.354 120.269 119.914 0.002 0.000 2.358 183 V HA -0.273 3.890 4.120 0.072 0.000 0.246 183 V C 2.391 178.576 176.094 0.152 0.000 1.047 183 V CA 2.092 64.386 62.300 -0.010 0.000 1.035 183 V CB -0.596 31.200 31.823 -0.046 0.000 0.658 183 V HN 0.241 nan 8.190 nan 0.000 0.452 184 K N -0.242 120.261 120.400 0.172 0.000 2.057 184 K HA -0.188 4.175 4.320 0.072 0.000 0.207 184 K C 1.908 178.558 176.600 0.083 0.000 1.049 184 K CA 1.763 58.139 56.287 0.149 0.000 0.931 184 K CB -0.253 32.344 32.500 0.161 0.000 0.714 184 K HN 0.421 nan 8.250 nan 0.000 0.440 185 D N -0.615 119.810 120.400 0.041 0.000 2.144 185 D HA -0.151 4.532 4.640 0.072 0.000 0.200 185 D C 1.757 178.036 176.300 -0.034 0.000 0.978 185 D CA 1.179 55.178 54.000 -0.001 0.000 0.833 185 D CB -0.144 40.652 40.800 -0.007 0.000 0.961 185 D HN 0.350 nan 8.370 nan 0.000 0.470 186 H N -0.385 118.578 119.070 -0.178 0.000 2.363 186 H HA 0.022 4.621 4.556 0.072 0.000 0.301 186 H C 1.536 176.805 175.328 -0.098 0.000 1.074 186 H CA 1.926 57.851 56.048 -0.205 0.000 1.354 186 H CB -0.099 29.495 29.762 -0.280 0.000 1.397 186 H HN 0.154 nan 8.280 nan 0.000 0.516 187 G N 0.305 109.235 108.800 0.216 0.000 2.200 187 G HA2 -0.391 3.612 3.960 0.072 0.000 0.268 187 G HA3 -0.391 3.612 3.960 0.072 0.000 0.268 187 G C 0.716 175.730 174.900 0.190 0.000 0.986 187 G CA 0.892 46.085 45.100 0.156 0.000 0.677 187 G HN 0.570 nan 8.290 nan 0.000 0.532 188 N N -0.582 118.359 118.700 0.402 0.000 2.480 188 N HA 0.359 5.142 4.740 0.072 0.000 0.281 188 N C -0.384 175.149 175.510 0.038 0.000 1.381 188 N CA -0.656 52.513 53.050 0.198 0.000 0.903 188 N CB -0.030 38.522 38.487 0.108 0.000 1.274 188 N HN 0.151 nan 8.380 nan 0.000 0.505 189 F N 0.709 120.740 119.950 0.135 0.000 2.427 189 F HA 0.288 4.858 4.527 0.072 0.000 0.352 189 F C 1.634 177.533 175.800 0.166 0.000 1.100 189 F CA -0.119 57.944 58.000 0.106 0.000 1.191 189 F CB 1.309 40.375 39.000 0.109 0.000 1.128 189 F HN -0.140 nan 8.300 nan 0.000 0.533 190 K N 2.056 122.677 120.400 0.368 0.000 2.399 190 K HA 0.426 4.790 4.320 0.072 0.000 0.196 190 K C -0.092 176.784 176.600 0.460 0.000 1.103 190 K CA 0.247 56.739 56.287 0.341 0.000 0.986 190 K CB 0.685 33.366 32.500 0.302 0.000 0.952 190 K HN 0.504 nan 8.250 nan 0.000 0.541 191 A N 0.656 123.793 122.820 0.528 0.000 2.475 191 A HA 0.728 5.092 4.320 0.072 0.000 0.301 191 A C -1.802 176.175 177.584 0.655 0.000 1.059 191 A CA -0.574 51.811 52.037 0.581 0.000 0.710 191 A CB 1.216 20.532 19.000 0.527 0.000 1.288 191 A HN 0.086 nan 8.150 nan 0.000 0.408 192 F N 2.408 122.635 119.950 0.461 0.000 2.659 192 F HA 0.629 5.199 4.527 0.072 0.000 0.342 192 F C -1.869 174.232 175.800 0.502 0.000 1.168 192 F CA -0.769 57.518 58.000 0.479 0.000 1.003 192 F CB 1.340 40.519 39.000 0.299 0.000 1.267 192 F HN 0.353 nan 8.300 nan 0.000 0.463 193 L N 4.448 125.927 121.223 0.426 0.000 2.313 193 L HA 0.557 4.940 4.340 0.072 0.000 0.283 193 L C -0.165 176.916 176.870 0.353 0.000 1.013 193 L CA -0.557 54.569 54.840 0.477 0.000 0.816 193 L CB 1.623 43.939 42.059 0.429 0.000 1.236 193 L HN 0.538 nan 8.230 nan 0.000 0.419 194 S N 4.384 120.368 115.700 0.473 0.000 2.478 194 S HA 0.768 5.281 4.470 0.072 0.000 0.312 194 S C -0.671 174.230 174.600 0.502 0.000 1.094 194 S CA -0.641 57.816 58.200 0.428 0.000 1.081 194 S CB 0.505 64.005 63.200 0.499 0.000 1.007 194 S HN 0.349 nan 8.310 nan 0.000 0.475 195 I N 5.707 126.487 120.570 0.350 0.000 2.377 195 I HA 0.511 4.725 4.170 0.072 0.000 0.293 195 I C 0.486 176.743 176.117 0.233 0.000 0.987 195 I CA -0.412 61.094 61.300 0.344 0.000 1.185 195 I CB 0.997 39.098 38.000 0.170 0.000 1.341 195 I HN 0.723 nan 8.210 nan 0.000 0.455 196 H N 2.902 122.133 119.070 0.267 0.000 2.960 196 H HA 0.677 5.278 4.556 0.074 0.000 0.303 196 H C -0.543 174.958 175.328 0.289 0.000 1.412 196 H CA -0.585 55.623 56.048 0.267 0.000 1.227 196 H CB 2.597 32.518 29.762 0.266 0.000 1.912 196 H HN 0.664 nan 8.280 nan 0.000 0.583 197 S N -0.103 115.886 115.700 0.481 0.000 2.596 197 S HA 0.502 5.016 4.470 0.072 0.000 0.270 197 S C -1.560 173.317 174.600 0.461 0.000 1.155 197 S CA -0.880 57.578 58.200 0.430 0.000 0.827 197 S CB 1.791 65.247 63.200 0.427 0.000 1.130 197 S HN 0.608 nan 8.310 nan 0.000 0.467 198 Y N -1.125 119.299 120.300 0.207 0.000 2.621 198 Y HA 0.926 5.518 4.550 0.071 0.000 0.334 198 Y C 0.701 176.591 175.900 -0.016 0.000 1.074 198 Y CA -0.717 57.409 58.100 0.044 0.000 1.149 198 Y CB 1.521 39.929 38.460 -0.087 0.000 1.302 198 Y HN 0.772 nan 8.280 nan 0.000 0.501 199 S N -1.361 114.361 115.700 0.038 0.000 4.424 199 S HA -0.118 4.395 4.470 0.072 0.000 0.062 199 S C -0.489 174.012 174.600 -0.164 0.000 0.840 199 S CA 0.053 58.201 58.200 -0.086 0.000 1.089 199 S CB -0.868 62.206 63.200 -0.209 0.000 0.540 199 S HN 0.812 nan 8.310 nan 0.000 0.778 200 Q N 0.600 120.220 119.800 -0.300 0.000 2.457 200 Q HA -0.150 4.233 4.340 0.072 0.000 0.333 200 Q C -0.957 174.559 176.000 -0.807 0.000 1.448 200 Q CA 0.885 56.131 55.803 -0.929 0.000 0.891 200 Q CB -1.402 26.874 28.738 -0.769 0.000 1.142 200 Q HN 0.612 nan 8.270 nan 0.000 0.375 201 L N 0.583 121.578 121.223 -0.380 0.000 2.371 201 L HA 0.771 5.154 4.340 0.072 0.000 0.262 201 L C -0.797 176.213 176.870 0.234 0.000 1.006 201 L CA -1.328 53.507 54.840 -0.008 0.000 0.818 201 L CB 1.607 43.637 42.059 -0.048 0.000 1.354 201 L HN 0.171 nan 8.230 nan 0.000 0.415 202 L N 3.330 124.674 121.223 0.201 0.000 2.372 202 L HA 0.587 4.971 4.340 0.072 0.000 0.273 202 L C -1.345 175.580 176.870 0.092 0.000 0.989 202 L CA 0.009 54.852 54.840 0.005 0.000 0.841 202 L CB 1.258 43.195 42.059 -0.203 0.000 1.225 202 L HN 0.385 nan 8.230 nan 0.000 0.414 203 L N 5.354 126.623 121.223 0.077 0.000 2.334 203 L HA 0.626 5.009 4.340 0.072 0.000 0.273 203 L C -0.845 176.091 176.870 0.111 0.000 1.013 203 L CA -0.940 53.903 54.840 0.005 0.000 0.816 203 L CB 1.665 43.690 42.059 -0.057 0.000 1.278 203 L HN 0.638 nan 8.230 nan 0.000 0.431 204 Y N 0.687 120.980 120.300 -0.011 0.000 2.633 204 Y HA 0.807 5.400 4.550 0.072 0.000 0.339 204 Y C -2.878 172.865 175.900 -0.261 0.000 1.045 204 Y CA -3.573 54.394 58.100 -0.222 0.000 1.098 204 Y CB 0.122 38.365 38.460 -0.362 0.000 1.296 204 Y HN 0.271 nan 8.280 nan 0.000 0.494 205 P HA 0.206 nan 4.420 nan 0.000 0.274 205 P C -1.457 175.605 177.300 -0.397 0.000 1.237 205 P CA 0.065 62.951 63.100 -0.356 0.000 0.793 205 P CB 0.580 31.855 31.700 -0.709 0.000 0.977 206 Y N -1.153 119.021 120.300 -0.210 0.000 2.602 206 Y HA 0.563 5.156 4.550 0.072 0.000 0.330 206 Y C 1.729 177.536 175.900 -0.155 0.000 1.114 206 Y CA -0.078 57.903 58.100 -0.197 0.000 1.182 206 Y CB 1.039 39.280 38.460 -0.365 0.000 1.305 206 Y HN 0.432 nan 8.280 nan 0.000 0.502 207 G N -0.794 108.095 108.800 0.149 0.000 2.743 207 G HA2 -0.114 3.889 3.960 0.072 0.000 0.206 207 G HA3 -0.114 3.889 3.960 0.072 0.000 0.206 207 G C 0.914 175.881 174.900 0.112 0.000 1.115 207 G CA 0.265 45.429 45.100 0.107 0.000 0.782 207 G HN 0.732 nan 8.290 nan 0.000 0.524 208 Y N 0.381 120.717 120.300 0.060 0.000 2.517 208 Y HA 0.448 5.041 4.550 0.072 0.000 0.281 208 Y C 0.674 176.550 175.900 -0.040 0.000 1.125 208 Y CA 0.335 58.435 58.100 0.000 0.000 1.283 208 Y CB -0.116 38.330 38.460 -0.022 0.000 1.042 208 Y HN 0.015 nan 8.280 nan 0.000 0.547 209 T N -0.125 114.117 114.554 -0.520 0.000 2.916 209 T HA 0.265 4.658 4.350 0.072 0.000 0.305 209 T C 0.823 175.390 174.700 -0.222 0.000 1.119 209 T CA -0.022 61.835 62.100 -0.404 0.000 1.008 209 T CB 1.464 69.883 68.868 -0.747 0.000 1.129 209 T HN 0.294 nan 8.240 nan 0.000 0.480 210 T N 0.936 115.420 114.554 -0.116 0.000 3.035 210 T HA 0.030 4.423 4.350 0.072 0.000 0.268 210 T C 0.943 175.619 174.700 -0.040 0.000 1.109 210 T CA 0.464 62.528 62.100 -0.060 0.000 1.119 210 T CB -0.285 68.561 68.868 -0.036 0.000 0.900 210 T HN 0.705 nan 8.240 nan 0.000 0.503 211 Q N 1.932 121.696 119.800 -0.059 0.000 2.283 211 Q HA 0.080 4.463 4.340 0.072 0.000 0.301 211 Q C -0.784 175.265 176.000 0.082 0.000 1.063 211 Q CA -0.035 55.768 55.803 -0.000 0.000 0.952 211 Q CB 0.288 29.014 28.738 -0.020 0.000 1.166 211 Q HN 0.345 nan 8.270 nan 0.000 0.381 212 S N 4.498 120.231 115.700 0.055 0.000 2.565 212 S HA 0.239 4.753 4.470 0.072 0.000 0.276 212 S C 0.405 175.016 174.600 0.018 0.000 1.326 212 S CA -0.652 57.566 58.200 0.030 0.000 1.045 212 S CB 0.226 63.436 63.200 0.015 0.000 0.918 212 S HN 0.602 nan 8.310 nan 0.000 0.505 213 I N 0.880 121.374 120.570 -0.128 0.000 2.882 213 I HA 0.278 4.492 4.170 0.072 0.000 0.286 213 I C -1.874 174.213 176.117 -0.050 0.000 1.139 213 I CA -1.855 59.328 61.300 -0.195 0.000 1.379 213 I CB 0.062 37.650 38.000 -0.688 0.000 1.410 213 I HN 0.339 nan 8.210 nan 0.000 0.594 214 P HA -0.045 nan 4.420 nan 0.000 0.223 214 P C 0.311 177.616 177.300 0.010 0.000 1.151 214 P CA 1.089 64.212 63.100 0.038 0.000 0.787 214 P CB 0.030 31.767 31.700 0.061 0.000 0.788 215 D N -0.688 119.712 120.400 0.001 0.000 2.427 215 D HA -0.000 4.683 4.640 0.072 0.000 0.224 215 D C 1.632 177.851 176.300 -0.136 0.000 1.157 215 D CA -0.063 53.909 54.000 -0.046 0.000 0.828 215 D CB 0.131 40.918 40.800 -0.022 0.000 0.974 215 D HN 0.124 nan 8.370 nan 0.000 0.498 216 K N 0.868 121.184 120.400 -0.139 0.000 2.074 216 K HA -0.136 4.227 4.320 0.072 0.000 0.209 216 K C 1.381 177.884 176.600 -0.161 0.000 1.048 216 K CA 1.143 57.320 56.287 -0.183 0.000 0.926 216 K CB 0.034 32.494 32.500 -0.067 0.000 0.713 216 K HN 0.003 nan 8.250 nan 0.000 0.444 217 T N 1.048 115.557 114.554 -0.075 0.000 2.684 217 T HA -0.174 4.219 4.350 0.072 0.000 0.267 217 T C 1.769 176.435 174.700 -0.057 0.000 1.036 217 T CA 1.755 63.830 62.100 -0.041 0.000 1.148 217 T CB -0.177 68.686 68.868 -0.008 0.000 0.863 217 T HN 0.467 nan 8.240 nan 0.000 0.436 218 E N 0.199 120.370 120.200 -0.048 0.000 2.051 218 E HA -0.133 4.260 4.350 0.072 0.000 0.192 218 E C 2.073 178.625 176.600 -0.079 0.000 0.991 218 E CA 0.898 57.287 56.400 -0.018 0.000 0.799 218 E CB -0.125 29.615 29.700 0.066 0.000 0.748 218 E HN 0.216 nan 8.360 nan 0.000 0.449 219 L N 1.777 122.896 121.223 -0.173 0.000 2.141 219 L HA -0.157 4.227 4.340 0.072 0.000 0.209 219 L C 2.224 178.934 176.870 -0.267 0.000 1.094 219 L CA 1.408 56.128 54.840 -0.200 0.000 0.763 219 L CB -0.749 40.944 42.059 -0.610 0.000 0.908 219 L HN 0.274 nan 8.230 nan 0.000 0.437 220 N N -0.616 117.862 118.700 -0.369 0.000 2.188 220 N HA -0.240 4.544 4.740 0.072 0.000 0.184 220 N C 1.894 177.379 175.510 -0.042 0.000 1.018 220 N CA 1.067 54.051 53.050 -0.110 0.000 0.858 220 N CB 0.201 38.709 38.487 0.036 0.000 0.989 220 N HN 0.318 nan 8.380 nan 0.000 0.426 221 Q N 0.799 120.553 119.800 -0.075 0.000 2.167 221 Q HA -0.003 4.381 4.340 0.072 0.000 0.202 221 Q C 1.981 177.876 176.000 -0.175 0.000 0.970 221 Q CA 1.026 56.776 55.803 -0.089 0.000 0.855 221 Q CB -0.201 28.508 28.738 -0.049 0.000 0.911 221 Q HN 0.177 nan 8.270 nan 0.000 0.438 222 V N 0.508 120.298 119.914 -0.207 0.000 2.307 222 V HA -0.247 3.916 4.120 0.072 0.000 0.245 222 V C 2.260 178.152 176.094 -0.337 0.000 1.045 222 V CA 1.779 63.902 62.300 -0.296 0.000 1.024 222 V CB -1.260 30.381 31.823 -0.302 0.000 0.651 222 V HN 0.499 nan 8.190 nan 0.000 0.449 223 A N -0.316 122.339 122.820 -0.276 0.000 1.933 223 A HA -0.267 4.097 4.320 0.072 0.000 0.218 223 A C 2.349 179.546 177.584 -0.645 0.000 1.175 223 A CA 2.166 53.970 52.037 -0.388 0.000 0.628 223 A CB -0.501 18.454 19.000 -0.075 0.000 0.814 223 A HN 0.526 nan 8.150 nan 0.000 0.444 224 K N -0.238 119.722 120.400 -0.733 0.000 2.057 224 K HA -0.120 4.243 4.320 0.072 0.000 0.207 224 K C 2.180 178.545 176.600 -0.393 0.000 1.049 224 K CA 1.627 57.445 56.287 -0.782 0.000 0.931 224 K CB -0.196 32.072 32.500 -0.386 0.000 0.714 224 K HN 0.416 nan 8.250 nan 0.000 0.440 225 S N 0.325 115.849 115.700 -0.294 0.000 2.383 225 S HA -0.101 4.413 4.470 0.072 0.000 0.227 225 S C 1.932 176.405 174.600 -0.211 0.000 1.026 225 S CA 1.114 59.193 58.200 -0.203 0.000 0.981 225 S CB -0.150 62.952 63.200 -0.164 0.000 0.818 225 S HN 0.523 nan 8.310 nan 0.000 0.472 226 A N 0.817 123.474 122.820 -0.273 0.000 1.930 226 A HA 0.005 4.368 4.320 0.072 0.000 0.217 226 A C 2.277 179.732 177.584 -0.215 0.000 1.175 226 A CA 1.139 53.033 52.037 -0.239 0.000 0.627 226 A CB -0.745 18.076 19.000 -0.300 0.000 0.815 226 A HN 0.338 nan 8.150 nan 0.000 0.443 227 V N -0.154 119.605 119.914 -0.259 0.000 2.407 227 V HA -0.235 3.929 4.120 0.072 0.000 0.248 227 V C 3.013 179.039 176.094 -0.113 0.000 1.055 227 V CA 1.811 63.996 62.300 -0.191 0.000 1.049 227 V CB -0.984 30.752 31.823 -0.145 0.000 0.662 227 V HN 0.612 nan 8.190 nan 0.000 0.455 228 A N -0.131 122.620 122.820 -0.116 0.000 1.898 228 A HA -0.089 4.274 4.320 0.072 0.000 0.216 228 A C 2.423 179.965 177.584 -0.070 0.000 1.181 228 A CA 1.961 53.957 52.037 -0.068 0.000 0.620 228 A CB -0.703 18.258 19.000 -0.064 0.000 0.819 228 A HN 0.554 nan 8.150 nan 0.000 0.442 229 A N -0.263 122.498 122.820 -0.098 0.000 1.877 229 A HA -0.063 4.300 4.320 0.072 0.000 0.216 229 A C 2.224 179.757 177.584 -0.086 0.000 1.186 229 A CA 1.511 53.491 52.037 -0.095 0.000 0.620 229 A CB -0.696 18.230 19.000 -0.124 0.000 0.822 229 A HN 0.651 nan 8.150 nan 0.000 0.443 230 L N -0.471 120.690 121.223 -0.103 0.000 2.012 230 L HA -0.203 4.180 4.340 0.072 0.000 0.210 230 L C 2.498 179.348 176.870 -0.034 0.000 1.073 230 L CA 2.333 57.118 54.840 -0.091 0.000 0.748 230 L CB -0.280 41.651 42.059 -0.214 0.000 0.891 230 L HN 0.435 nan 8.230 nan 0.000 0.431 231 K N -0.375 120.014 120.400 -0.019 0.000 2.209 231 K HA -0.191 4.172 4.320 0.072 0.000 0.204 231 K C 2.229 178.833 176.600 0.007 0.000 1.048 231 K CA 1.352 57.661 56.287 0.037 0.000 0.940 231 K CB -0.110 32.419 32.500 0.049 0.000 0.729 231 K HN 0.590 nan 8.250 nan 0.000 0.451 232 S N 0.605 116.286 115.700 -0.032 0.000 2.402 232 S HA -0.171 4.342 4.470 0.072 0.000 0.233 232 S C 1.909 176.444 174.600 -0.109 0.000 1.030 232 S CA 1.014 59.181 58.200 -0.056 0.000 1.003 232 S CB -0.289 62.876 63.200 -0.058 0.000 0.813 232 S HN 0.343 nan 8.310 nan 0.000 0.477 233 L N -1.575 119.541 121.223 -0.179 0.000 2.130 233 L HA 0.164 4.547 4.340 0.072 0.000 0.200 233 L C 1.644 178.155 176.870 -0.598 0.000 1.075 233 L CA 1.143 55.719 54.840 -0.440 0.000 0.768 233 L CB -0.123 41.532 42.059 -0.674 0.000 0.933 233 L HN 0.361 nan 8.230 nan 0.000 0.451 234 Y N -1.372 118.946 120.300 0.030 0.000 2.527 234 Y HA 0.358 4.951 4.550 0.072 0.000 0.247 234 Y C 1.390 177.316 175.900 0.044 0.000 1.138 234 Y CA 0.187 58.307 58.100 0.033 0.000 1.228 234 Y CB 0.676 39.156 38.460 0.032 0.000 1.252 234 Y HN 0.186 nan 8.280 nan 0.000 0.531 235 G N 0.553 109.432 108.800 0.131 0.000 2.143 235 G HA2 -0.275 3.728 3.960 0.072 0.000 0.249 235 G HA3 -0.275 3.728 3.960 0.072 0.000 0.249 235 G C 0.118 175.106 174.900 0.147 0.000 0.981 235 G CA 0.268 45.437 45.100 0.115 0.000 0.665 235 G HN 0.218 nan 8.290 nan 0.000 0.528 236 T N 1.812 116.483 114.554 0.194 0.000 2.817 236 T HA 0.444 4.837 4.350 0.072 0.000 0.295 236 T C 0.633 175.497 174.700 0.274 0.000 0.958 236 T CA 0.790 63.032 62.100 0.238 0.000 1.157 236 T CB 1.092 70.146 68.868 0.310 0.000 0.898 236 T HN 0.289 nan 8.240 nan 0.000 0.536 237 S N 3.132 118.974 115.700 0.237 0.000 2.438 237 S HA 0.451 4.964 4.470 0.072 0.000 0.293 237 S C -0.826 173.952 174.600 0.297 0.000 1.141 237 S CA -0.593 57.748 58.200 0.235 0.000 1.080 237 S CB 0.210 63.488 63.200 0.131 0.000 0.978 237 S HN 0.516 nan 8.310 nan 0.000 0.479 238 Y N 1.817 122.178 120.300 0.102 0.000 2.446 238 Y HA 0.545 5.138 4.550 0.072 0.000 0.338 238 Y C 0.278 176.256 175.900 0.131 0.000 1.055 238 Y CA -1.017 57.150 58.100 0.111 0.000 1.101 238 Y CB 1.175 39.706 38.460 0.119 0.000 1.221 238 Y HN 0.398 nan 8.280 nan 0.000 0.460 239 K N 1.783 122.299 120.400 0.193 0.000 2.139 239 K HA 0.545 4.909 4.320 0.072 0.000 0.243 239 K C -1.516 175.226 176.600 0.236 0.000 0.983 239 K CA -0.626 55.738 56.287 0.129 0.000 0.890 239 K CB 1.029 33.512 32.500 -0.029 0.000 1.090 239 K HN 0.528 nan 8.250 nan 0.000 0.445 240 Y N -2.761 117.559 120.300 0.033 0.000 2.625 240 Y HA 0.855 5.448 4.550 0.072 0.000 0.338 240 Y C -0.015 175.866 175.900 -0.031 0.000 1.123 240 Y CA -1.282 56.833 58.100 0.025 0.000 1.046 240 Y CB 1.561 40.073 38.460 0.087 0.000 1.299 240 Y HN 0.681 nan 8.280 nan 0.000 0.464 241 G N 0.179 108.956 108.800 -0.038 0.000 2.343 241 G HA2 0.428 4.432 3.960 0.072 0.000 0.289 241 G HA3 0.428 4.432 3.960 0.072 0.000 0.289 241 G C -1.417 172.902 174.900 -0.970 0.000 1.295 241 G CA -0.576 44.297 45.100 -0.378 0.000 0.869 241 G HN 1.306 nan 8.290 nan 0.000 0.522 242 S N -0.718 114.419 115.700 -0.938 0.000 2.580 242 S HA 0.459 4.972 4.470 0.072 0.000 0.274 242 S C 1.677 176.041 174.600 -0.394 0.000 1.329 242 S CA 0.038 57.768 58.200 -0.783 0.000 1.036 242 S CB 0.989 63.942 63.200 -0.412 0.000 0.919 242 S HN 0.686 nan 8.310 nan 0.000 0.515 243 I N 1.966 122.369 120.570 -0.278 0.000 2.113 243 I HA -0.225 3.988 4.170 0.072 0.000 0.242 243 I C 2.402 178.442 176.117 -0.128 0.000 1.064 243 I CA 1.808 63.008 61.300 -0.167 0.000 1.320 243 I CB -0.364 37.594 38.000 -0.070 0.000 1.028 243 I HN 0.752 nan 8.210 nan 0.000 0.406 244 I N 0.483 121.003 120.570 -0.083 0.000 2.286 244 I HA -0.308 3.905 4.170 0.072 0.000 0.248 244 I C 2.630 178.708 176.117 -0.064 0.000 1.115 244 I CA 2.047 63.325 61.300 -0.038 0.000 1.392 244 I CB -0.114 37.874 38.000 -0.019 0.000 1.065 244 I HN 0.443 nan 8.210 nan 0.000 0.418 245 T N -3.571 110.920 114.554 -0.104 0.000 2.985 245 T HA -0.045 4.348 4.350 0.072 0.000 0.266 245 T C 1.564 176.188 174.700 -0.126 0.000 1.076 245 T CA 1.404 63.443 62.100 -0.103 0.000 1.135 245 T CB -0.428 68.375 68.868 -0.109 0.000 0.890 245 T HN 0.255 nan 8.240 nan 0.000 0.480 246 T N 1.178 115.632 114.554 -0.166 0.000 3.010 246 T HA 0.393 4.787 4.350 0.072 0.000 0.252 246 T C 1.634 176.218 174.700 -0.194 0.000 1.047 246 T CA 0.450 62.444 62.100 -0.177 0.000 1.140 246 T CB 0.022 68.769 68.868 -0.202 0.000 0.885 246 T HN 0.365 nan 8.240 nan 0.000 0.464 247 I N -0.897 119.527 120.570 -0.245 0.000 4.412 247 I HA 0.321 4.534 4.170 0.072 0.000 0.236 247 I C -0.184 175.753 176.117 -0.299 0.000 1.046 247 I CA -0.330 60.717 61.300 -0.422 0.000 1.677 247 I CB 0.500 38.048 38.000 -0.754 0.000 1.542 247 I HN 0.183 nan 8.210 nan 0.000 0.459 248 Y N -0.449 119.824 120.300 -0.045 0.000 2.779 248 Y HA 0.400 4.993 4.550 0.072 0.000 0.340 248 Y C -0.566 175.321 175.900 -0.022 0.000 1.252 248 Y CA -2.043 56.038 58.100 -0.032 0.000 1.072 248 Y CB -0.041 38.404 38.460 -0.025 0.000 1.343 248 Y HN 0.140 nan 8.280 nan 0.000 0.450 249 Q N 1.530 121.484 119.800 0.256 0.000 2.337 249 Q HA 0.630 5.013 4.340 0.072 0.000 0.270 249 Q C -1.056 175.055 176.000 0.184 0.000 1.002 249 Q CA 0.300 56.196 55.803 0.154 0.000 0.888 249 Q CB 0.645 29.424 28.738 0.067 0.000 1.222 249 Q HN 1.007 nan 8.270 nan 0.000 0.400 250 A N 3.112 126.042 122.820 0.183 0.000 2.465 250 A HA 0.554 4.918 4.320 0.072 0.000 0.292 250 A C -1.031 176.658 177.584 0.175 0.000 1.041 250 A CA -0.490 51.650 52.037 0.173 0.000 0.718 250 A CB 1.561 20.723 19.000 0.270 0.000 1.266 250 A HN 0.801 nan 8.150 nan 0.000 0.403 251 S N 0.866 116.644 115.700 0.130 0.000 2.664 251 S HA 0.775 5.288 4.470 0.072 0.000 0.304 251 S C 0.823 175.497 174.600 0.124 0.000 1.099 251 S CA 0.070 58.352 58.200 0.138 0.000 1.003 251 S CB 1.470 64.689 63.200 0.031 0.000 1.092 251 S HN 2.649 nan 8.310 nan 0.000 0.525 252 G N 0.074 108.955 108.800 0.135 0.000 2.176 252 G HA2 -0.022 3.981 3.960 0.072 0.000 0.252 252 G HA3 -0.022 3.981 3.960 0.072 0.000 0.252 252 G C 0.426 175.517 174.900 0.318 0.000 1.024 252 G CA -0.129 45.117 45.100 0.245 0.000 0.755 252 G HN 1.332 nan 8.290 nan 0.000 0.507 253 G N -0.560 108.369 108.800 0.215 0.000 2.425 253 G HA2 0.639 4.643 3.960 0.072 0.000 0.302 253 G HA3 0.639 4.643 3.960 0.072 0.000 0.302 253 G C 1.195 175.996 174.900 -0.165 0.000 1.159 253 G CA 0.752 45.905 45.100 0.088 0.000 0.865 253 G HN 1.238 nan 8.290 nan 0.000 0.515 254 S N 1.192 116.550 115.700 -0.569 0.000 2.368 254 S HA -0.211 4.302 4.470 0.072 0.000 0.225 254 S C 2.329 176.652 174.600 -0.463 0.000 1.030 254 S CA 1.518 59.061 58.200 -1.096 0.000 0.999 254 S CB -0.582 61.765 63.200 -1.422 0.000 0.844 254 S HN 0.876 nan 8.310 nan 0.000 0.459 255 I N -0.265 120.222 120.570 -0.138 0.000 2.676 255 I HA -0.010 4.203 4.170 0.072 0.000 0.259 255 I C 1.469 177.597 176.117 0.019 0.000 1.194 255 I CA 1.527 62.805 61.300 -0.037 0.000 1.473 255 I CB -0.440 37.626 38.000 0.109 0.000 1.096 255 I HN -0.023 nan 8.210 nan 0.000 0.443 256 D N 0.875 121.356 120.400 0.135 0.000 2.117 256 D HA -0.181 4.503 4.640 0.072 0.000 0.198 256 D C 1.595 178.081 176.300 0.309 0.000 0.982 256 D CA 1.401 55.628 54.000 0.377 0.000 0.828 256 D CB -0.354 40.759 40.800 0.522 0.000 0.967 256 D HN 0.664 nan 8.370 nan 0.000 0.464 257 W N 1.979 123.283 121.300 0.006 0.000 2.354 257 W HA -0.238 4.467 4.660 0.075 0.000 0.315 257 W C 2.606 179.052 176.519 -0.122 0.000 1.206 257 W CA 2.854 60.185 57.345 -0.023 0.000 1.290 257 W CB -0.476 29.010 29.460 0.042 0.000 1.152 257 W HN 0.007 nan 8.180 nan 0.000 0.489 258 S N -1.004 114.449 115.700 -0.411 0.000 2.382 258 S HA -0.328 4.185 4.470 0.072 0.000 0.228 258 S C 1.855 176.185 174.600 -0.449 0.000 1.027 258 S CA 1.342 59.093 58.200 -0.748 0.000 0.991 258 S CB -1.523 61.058 63.200 -1.031 0.000 0.823 258 S HN 0.499 nan 8.310 nan 0.000 0.469 259 Y N 3.200 123.308 120.300 -0.319 0.000 2.181 259 Y HA -0.020 4.573 4.550 0.072 0.000 0.288 259 Y C 1.931 177.710 175.900 -0.200 0.000 1.146 259 Y CA 1.739 59.701 58.100 -0.231 0.000 1.164 259 Y CB -0.591 37.739 38.460 -0.217 0.000 0.982 259 Y HN 0.215 nan 8.280 nan 0.000 0.515 260 N N -0.044 118.594 118.700 -0.103 0.000 2.520 260 N HA -0.111 4.672 4.740 0.072 0.000 0.185 260 N C 1.132 176.439 175.510 -0.339 0.000 1.068 260 N CA 0.754 53.722 53.050 -0.137 0.000 0.911 260 N CB -0.160 38.326 38.487 -0.002 0.000 0.961 260 N HN 0.487 nan 8.380 nan 0.000 0.446 261 Q N -0.785 118.694 119.800 -0.534 0.000 2.403 261 Q HA 0.196 4.580 4.340 0.072 0.000 0.203 261 Q C 0.877 176.664 176.000 -0.355 0.000 0.932 261 Q CA 0.286 55.774 55.803 -0.525 0.000 0.945 261 Q CB 0.405 28.653 28.738 -0.817 0.000 1.045 261 Q HN 0.401 nan 8.270 nan 0.000 0.511 262 G N 1.229 109.796 108.800 -0.389 0.000 2.159 262 G HA2 -0.232 3.772 3.960 0.072 0.000 0.227 262 G HA3 -0.232 3.772 3.960 0.072 0.000 0.227 262 G C 0.192 174.919 174.900 -0.288 0.000 0.986 262 G CA -0.222 44.674 45.100 -0.341 0.000 0.651 262 G HN 0.337 nan 8.290 nan 0.000 0.523 263 I N 1.685 122.097 120.570 -0.263 0.000 2.260 263 I HA 0.167 4.381 4.170 0.072 0.000 0.297 263 I C 1.695 177.743 176.117 -0.115 0.000 1.143 263 I CA -0.222 61.030 61.300 -0.080 0.000 1.271 263 I CB 0.977 38.998 38.000 0.034 0.000 1.461 263 I HN 0.126 nan 8.210 nan 0.000 0.530 264 K N 4.961 125.239 120.400 -0.204 0.000 2.009 264 K HA -0.171 4.193 4.320 0.072 0.000 0.210 264 K C 0.177 176.624 176.600 -0.255 0.000 1.049 264 K CA 1.630 57.721 56.287 -0.326 0.000 0.929 264 K CB 0.030 32.182 32.500 -0.581 0.000 0.714 264 K HN 0.426 nan 8.250 nan 0.000 0.440 265 Y N 1.469 121.878 120.300 0.182 0.000 2.570 265 Y HA 0.136 4.729 4.550 0.072 0.000 0.336 265 Y C -0.322 175.719 175.900 0.235 0.000 1.284 265 Y CA -0.312 57.933 58.100 0.242 0.000 1.761 265 Y CB 0.287 39.004 38.460 0.428 0.000 1.724 265 Y HN -0.150 nan 8.280 nan 0.000 0.455 266 S N 3.291 118.992 115.700 0.001 0.000 2.438 266 S HA 0.674 5.187 4.470 0.072 0.000 0.316 266 S C -0.825 173.665 174.600 -0.183 0.000 1.084 266 S CA -0.544 57.723 58.200 0.111 0.000 1.107 266 S CB 0.291 63.546 63.200 0.091 0.000 0.981 266 S HN 0.317 nan 8.310 nan 0.000 0.466 267 F N 0.492 120.648 119.950 0.343 0.000 2.613 267 F HA 0.503 5.073 4.527 0.071 0.000 0.310 267 F C 0.381 176.366 175.800 0.309 0.000 1.085 267 F CA -0.746 57.410 58.000 0.259 0.000 0.945 267 F CB 2.098 41.214 39.000 0.194 0.000 1.298 267 F HN 0.216 nan 8.300 nan 0.000 0.455 268 T N 2.100 116.903 114.554 0.414 0.000 2.829 268 T HA 0.593 4.986 4.350 0.072 0.000 0.280 268 T C -1.243 173.674 174.700 0.362 0.000 0.999 268 T CA -0.424 61.910 62.100 0.390 0.000 0.983 268 T CB 0.679 69.668 68.868 0.202 0.000 0.968 268 T HN 0.185 nan 8.240 nan 0.000 0.446 269 F N 1.875 122.025 119.950 0.333 0.000 2.480 269 F HA 0.431 5.002 4.527 0.073 0.000 0.329 269 F C 0.796 176.791 175.800 0.325 0.000 1.091 269 F CA -0.952 57.252 58.000 0.338 0.000 0.972 269 F CB 1.521 40.724 39.000 0.338 0.000 1.150 269 F HN 0.321 nan 8.300 nan 0.000 0.467 270 E N 4.705 125.176 120.200 0.451 0.000 2.141 270 E HA 0.323 4.716 4.350 0.072 0.000 0.259 270 E C -0.261 176.518 176.600 0.298 0.000 0.883 270 E CA -0.238 56.346 56.400 0.305 0.000 0.744 270 E CB 1.434 31.194 29.700 0.101 0.000 1.150 270 E HN 0.536 nan 8.360 nan 0.000 0.420 271 L N 1.517 122.954 121.223 0.356 0.000 2.475 271 L HA 0.314 4.697 4.340 0.072 0.000 0.212 271 L C 1.357 178.357 176.870 0.216 0.000 1.204 271 L CA -0.553 54.493 54.840 0.343 0.000 0.843 271 L CB 0.096 42.336 42.059 0.302 0.000 1.360 271 L HN 0.250 nan 8.230 nan 0.000 0.527 272 R N 0.316 120.938 120.500 0.204 0.000 2.827 272 R HA 0.025 4.409 4.340 0.072 0.000 0.269 272 R C -0.603 175.790 176.300 0.156 0.000 1.048 272 R CA -0.315 55.869 56.100 0.141 0.000 1.173 272 R CB 0.199 30.571 30.300 0.121 0.000 1.070 272 R HN 0.641 nan 8.270 nan 0.000 0.498 273 D N -0.962 119.482 120.400 0.073 0.000 2.494 273 D HA 0.027 4.711 4.640 0.072 0.000 0.256 273 D C 0.738 177.084 176.300 0.076 0.000 1.197 273 D CA -0.296 53.729 54.000 0.042 0.000 1.096 273 D CB -0.328 40.483 40.800 0.019 0.000 1.191 273 D HN 0.500 nan 8.370 nan 0.000 0.608 274 T N -5.409 109.155 114.554 0.017 0.000 3.092 274 T HA 0.543 4.937 4.350 0.072 0.000 0.258 274 T C 1.166 175.895 174.700 0.049 0.000 1.031 274 T CA 0.280 62.425 62.100 0.074 0.000 0.925 274 T CB 0.043 68.920 68.868 0.015 0.000 1.036 274 T HN 0.848 nan 8.240 nan 0.000 0.544 275 G N 1.765 110.449 108.800 -0.193 0.000 2.901 275 G HA2 -0.182 3.821 3.960 0.072 0.000 0.194 275 G HA3 -0.182 3.821 3.960 0.072 0.000 0.194 275 G C 0.910 175.596 174.900 -0.356 0.000 1.020 275 G CA 0.227 45.147 45.100 -0.300 0.000 0.787 275 G HN 0.440 nan 8.290 nan 0.000 0.477 276 R N -0.180 120.131 120.500 -0.315 0.000 2.083 276 R HA -0.015 4.369 4.340 0.072 0.000 0.237 276 R C 1.967 177.899 176.300 -0.614 0.000 1.137 276 R CA 2.563 58.389 56.100 -0.456 0.000 0.951 276 R CB -0.337 29.674 30.300 -0.482 0.000 0.851 276 R HN 0.508 nan 8.270 nan 0.000 0.434 277 Y N -1.310 118.832 120.300 -0.262 0.000 2.483 277 Y HA 0.366 4.959 4.550 0.073 0.000 0.258 277 Y C 1.497 177.149 175.900 -0.413 0.000 1.083 277 Y CA 0.268 58.216 58.100 -0.253 0.000 1.283 277 Y CB 0.533 38.896 38.460 -0.160 0.000 1.178 277 Y HN 0.394 nan 8.280 nan 0.000 0.515 278 G N 1.160 109.597 108.800 -0.604 0.000 2.591 278 G HA2 -0.390 3.614 3.960 0.072 0.000 0.298 278 G HA3 -0.390 3.614 3.960 0.072 0.000 0.298 278 G C 0.697 175.222 174.900 -0.626 0.000 1.195 278 G CA 0.699 45.005 45.100 -1.322 0.000 0.989 278 G HN 0.175 nan 8.290 nan 0.000 0.551 279 F N -0.149 119.730 119.950 -0.118 0.000 2.365 279 F HA 0.211 4.782 4.527 0.074 0.000 0.300 279 F C 2.198 177.926 175.800 -0.121 0.000 1.090 279 F CA 0.861 58.855 58.000 -0.011 0.000 1.408 279 F CB -0.296 38.702 39.000 -0.004 0.000 1.060 279 F HN 0.106 nan 8.300 nan 0.000 0.534 280 L N 0.872 122.098 121.223 0.004 0.000 2.968 280 L HA 0.195 4.579 4.340 0.072 0.000 0.235 280 L C -0.044 176.808 176.870 -0.030 0.000 1.323 280 L CA -0.378 54.420 54.840 -0.071 0.000 1.159 280 L CB -1.263 40.763 42.059 -0.056 0.000 1.523 280 L HN -0.028 nan 8.230 nan 0.000 0.468 281 L N 2.305 123.538 121.223 0.016 0.000 2.540 281 L HA 0.195 4.579 4.340 0.072 0.000 0.276 281 L C -1.815 175.062 176.870 0.011 0.000 1.212 281 L CA -0.767 54.073 54.840 0.000 0.000 0.893 281 L CB 0.038 42.160 42.059 0.105 0.000 1.138 281 L HN 0.132 nan 8.230 nan 0.000 0.491 282 P HA 0.046 nan 4.420 nan 0.000 0.269 282 P C -0.062 177.228 177.300 -0.016 0.000 1.215 282 P CA 0.138 63.145 63.100 -0.154 0.000 0.780 282 P CB 0.671 32.148 31.700 -0.371 0.000 0.898 283 A N 2.415 125.240 122.820 0.009 0.000 1.940 283 A HA -0.193 4.171 4.320 0.072 0.000 0.219 283 A C 2.120 179.587 177.584 -0.195 0.000 1.176 283 A CA 2.202 54.131 52.037 -0.181 0.000 0.631 283 A CB -1.744 17.155 19.000 -0.167 0.000 0.814 283 A HN 0.626 nan 8.150 nan 0.000 0.446 284 S N -0.743 114.872 115.700 -0.142 0.000 2.493 284 S HA -0.194 4.320 4.470 0.072 0.000 0.243 284 S C 1.489 175.996 174.600 -0.155 0.000 0.991 284 S CA 1.461 59.579 58.200 -0.136 0.000 0.957 284 S CB -0.402 62.727 63.200 -0.118 0.000 0.756 284 S HN 0.705 nan 8.310 nan 0.000 0.521 285 Q N -0.281 119.425 119.800 -0.157 0.000 2.282 285 Q HA 0.361 4.744 4.340 0.072 0.000 0.206 285 Q C 1.418 177.319 176.000 -0.164 0.000 0.878 285 Q CA -0.124 55.586 55.803 -0.155 0.000 0.944 285 Q CB -0.054 28.616 28.738 -0.112 0.000 1.100 285 Q HN 0.608 nan 8.270 nan 0.000 0.509 286 I N 0.582 121.035 120.570 -0.195 0.000 2.076 286 I HA -0.326 3.887 4.170 0.072 0.000 0.237 286 I C 1.876 177.833 176.117 -0.267 0.000 1.059 286 I CA 1.155 62.322 61.300 -0.222 0.000 1.317 286 I CB -0.218 37.609 38.000 -0.287 0.000 1.037 286 I HN 0.238 nan 8.210 nan 0.000 0.398 287 I N 0.535 120.950 120.570 -0.257 0.000 2.163 287 I HA -0.165 4.048 4.170 0.072 0.000 0.243 287 I C -0.167 175.716 176.117 -0.391 0.000 1.085 287 I CA 1.929 63.015 61.300 -0.356 0.000 1.347 287 I CB -2.903 34.997 38.000 -0.166 0.000 1.044 287 I HN 0.153 nan 8.210 nan 0.000 0.408 288 P HA -0.086 nan 4.420 nan 0.000 0.216 288 P C 1.840 179.036 177.300 -0.173 0.000 1.153 288 P CA 1.622 64.517 63.100 -0.343 0.000 0.848 288 P CB -0.205 31.058 31.700 -0.728 0.000 0.787 289 T N -0.321 114.120 114.554 -0.188 0.000 2.684 289 T HA -0.161 4.233 4.350 0.072 0.000 0.267 289 T C 1.920 176.535 174.700 -0.142 0.000 1.036 289 T CA 1.846 63.895 62.100 -0.085 0.000 1.148 289 T CB -0.998 67.840 68.868 -0.050 0.000 0.863 289 T HN 0.052 nan 8.240 nan 0.000 0.436 290 A N 1.418 124.014 122.820 -0.375 0.000 1.877 290 A HA -0.187 4.177 4.320 0.072 0.000 0.216 290 A C 2.284 179.551 177.584 -0.529 0.000 1.186 290 A CA 1.724 53.423 52.037 -0.563 0.000 0.620 290 A CB -0.714 17.645 19.000 -1.068 0.000 0.822 290 A HN 0.592 nan 8.150 nan 0.000 0.443 291 Q N -0.113 119.311 119.800 -0.626 0.000 2.084 291 Q HA -0.226 4.158 4.340 0.072 0.000 0.202 291 Q C 2.086 178.150 176.000 0.106 0.000 0.978 291 Q CA 1.737 57.401 55.803 -0.232 0.000 0.844 291 Q CB -0.348 28.376 28.738 -0.023 0.000 0.898 291 Q HN 0.957 nan 8.270 nan 0.000 0.426 292 E N 0.378 120.654 120.200 0.127 0.000 2.106 292 E HA -0.157 4.236 4.350 0.072 0.000 0.192 292 E C 1.671 178.334 176.600 0.105 0.000 0.984 292 E CA 1.606 58.086 56.400 0.133 0.000 0.806 292 E CB -0.358 29.460 29.700 0.198 0.000 0.750 292 E HN 0.147 nan 8.360 nan 0.000 0.458 293 T N 1.052 115.683 114.554 0.130 0.000 2.759 293 T HA -0.205 4.188 4.350 0.072 0.000 0.269 293 T C 1.233 176.040 174.700 0.178 0.000 1.042 293 T CA 1.320 63.494 62.100 0.124 0.000 1.140 293 T CB -0.586 68.360 68.868 0.129 0.000 0.864 293 T HN 0.443 nan 8.240 nan 0.000 0.455 294 W N 1.533 122.915 121.300 0.138 0.000 2.335 294 W HA -0.187 4.517 4.660 0.073 0.000 0.311 294 W C 1.463 177.947 176.519 -0.058 0.000 1.213 294 W CA 0.478 57.815 57.345 -0.013 0.000 1.274 294 W CB -0.324 29.227 29.460 0.152 0.000 1.148 294 W HN 0.140 nan 8.180 nan 0.000 0.498 295 L N 1.484 122.636 121.223 -0.119 0.000 2.046 295 L HA -0.100 4.283 4.340 0.072 0.000 0.208 295 L C 2.922 179.626 176.870 -0.277 0.000 1.077 295 L CA 2.333 57.006 54.840 -0.277 0.000 0.747 295 L CB -1.939 40.054 42.059 -0.110 0.000 0.896 295 L HN 0.111 nan 8.230 nan 0.000 0.432 296 G N -1.410 107.303 108.800 -0.145 0.000 2.418 296 G HA2 -0.171 3.833 3.960 0.072 0.000 0.217 296 G HA3 -0.171 3.833 3.960 0.072 0.000 0.217 296 G C 1.729 176.582 174.900 -0.078 0.000 1.158 296 G CA 0.934 45.995 45.100 -0.065 0.000 0.771 296 G HN 0.271 nan 8.290 nan 0.000 0.545 297 V N 0.624 120.422 119.914 -0.192 0.000 2.358 297 V HA -0.112 4.052 4.120 0.072 0.000 0.246 297 V C 2.686 178.565 176.094 -0.358 0.000 1.047 297 V CA 1.584 63.752 62.300 -0.218 0.000 1.035 297 V CB -0.319 31.332 31.823 -0.288 0.000 0.658 297 V HN 0.355 nan 8.190 nan 0.000 0.452 298 L N -0.010 120.794 121.223 -0.699 0.000 2.131 298 L HA -0.153 4.230 4.340 0.072 0.000 0.210 298 L C 2.393 179.053 176.870 -0.351 0.000 1.092 298 L CA 2.381 56.800 54.840 -0.702 0.000 0.759 298 L CB -0.942 40.469 42.059 -1.080 0.000 0.903 298 L HN 0.343 nan 8.230 nan 0.000 0.435 299 T N -0.234 114.146 114.554 -0.290 0.000 2.788 299 T HA -0.123 4.270 4.350 0.072 0.000 0.268 299 T C 1.937 176.538 174.700 -0.164 0.000 1.044 299 T CA 1.941 63.923 62.100 -0.196 0.000 1.139 299 T CB -0.284 68.472 68.868 -0.188 0.000 0.867 299 T HN 0.340 nan 8.240 nan 0.000 0.454 300 I N 0.632 121.098 120.570 -0.174 0.000 2.315 300 I HA -0.134 4.079 4.170 0.072 0.000 0.248 300 I C 2.485 178.548 176.117 -0.090 0.000 1.117 300 I CA 1.160 62.367 61.300 -0.154 0.000 1.404 300 I CB -0.363 37.545 38.000 -0.153 0.000 1.071 300 I HN 0.239 nan 8.210 nan 0.000 0.419 301 M N 0.092 119.643 119.600 -0.082 0.000 2.086 301 M HA -0.223 4.300 4.480 0.072 0.000 0.261 301 M C 2.171 178.432 176.300 -0.065 0.000 1.067 301 M CA 1.873 57.145 55.300 -0.047 0.000 1.116 301 M CB -0.534 32.045 32.600 -0.036 0.000 1.348 301 M HN 0.154 nan 8.290 nan 0.000 0.407 302 E N -0.554 119.596 120.200 -0.082 0.000 2.070 302 E HA -0.277 4.117 4.350 0.072 0.000 0.197 302 E C 1.867 178.420 176.600 -0.079 0.000 1.004 302 E CA 1.715 58.072 56.400 -0.072 0.000 0.805 302 E CB -0.329 29.328 29.700 -0.072 0.000 0.744 302 E HN 0.540 nan 8.360 nan 0.000 0.451 303 H N -0.157 118.803 119.070 -0.183 0.000 2.387 303 H HA -0.089 4.510 4.556 0.072 0.000 0.299 303 H C 1.961 177.105 175.328 -0.306 0.000 1.099 303 H CA 1.994 57.904 56.048 -0.229 0.000 1.315 303 H CB 0.050 29.649 29.762 -0.270 0.000 1.380 303 H HN 0.024 nan 8.280 nan 0.000 0.513 304 T N -0.591 113.820 114.554 -0.237 0.000 2.701 304 T HA -0.171 4.222 4.350 0.072 0.000 0.263 304 T C 2.157 176.786 174.700 -0.117 0.000 1.040 304 T CA 1.229 63.174 62.100 -0.260 0.000 1.147 304 T CB -0.676 68.129 68.868 -0.104 0.000 0.865 304 T HN 0.207 nan 8.240 nan 0.000 0.426 305 V N 2.655 122.517 119.914 -0.086 0.000 2.324 305 V HA -0.169 3.995 4.120 0.072 0.000 0.250 305 V C 1.612 177.661 176.094 -0.075 0.000 1.060 305 V CA 1.697 63.962 62.300 -0.058 0.000 1.042 305 V CB -0.456 31.335 31.823 -0.054 0.000 0.650 305 V HN 0.504 nan 8.190 nan 0.000 0.450 306 N N 0.746 119.368 118.700 -0.130 0.000 2.362 306 N HA 0.105 4.888 4.740 0.072 0.000 0.204 306 N C 0.082 175.487 175.510 -0.175 0.000 1.166 306 N CA 0.184 53.148 53.050 -0.143 0.000 0.831 306 N CB -0.040 38.350 38.487 -0.162 0.000 1.008 306 N HN 0.606 nan 8.380 nan 0.000 0.472 307 N N 0.000 118.615 118.700 -0.142 0.000 1.763 307 N HA 0.000 4.783 4.740 0.072 0.000 0.220 307 N CA 0.000 53.010 53.050 -0.066 0.000 0.885 307 N CB 0.000 38.399 38.487 -0.147 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667