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 3cql_1_A DATA FIRST_RESID 1 DATA SEQUENCE GIEKIISRSM FDQMLKHRNN PAcPAKGFYT YDAFIAAAKS FPSFGTTGST DATA SEQUENCE DVRKREIAAF LGQTSHETTG GWPSAPDGPY AWGYcFLKER NPSSNYcAPS DATA SEQUENCE PRYPcAPGKS YYGRGPIQLS WNYNYGPCGE ALRVNLLGNP DLVATDRVIS DATA SEQUENCE FKTALWFWMT PQAPKPSCHD VITGRWQPSA ADTAAGRLPG YGVITNIING DATA SEQUENCE GLEcGKGPNP QVADRIGFFR RYCGILGVGT GNNLDcYNQR PFG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.857 174.900 -0.072 0.000 0.946 1 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 2 I N -0.230 120.276 120.570 -0.108 0.000 3.001 2 I HA 0.069 4.240 4.170 0.001 0.000 0.268 2 I C 2.248 178.337 176.117 -0.047 0.000 1.267 2 I CA 1.950 63.193 61.300 -0.095 0.000 1.472 2 I CB -0.213 37.704 38.000 -0.138 0.000 1.089 2 I HN 0.506 nan 8.210 nan 0.000 0.468 3 E N 2.533 122.697 120.200 -0.061 0.000 2.267 3 E HA -0.234 4.117 4.350 0.001 0.000 0.197 3 E C 1.335 177.972 176.600 0.061 0.000 0.998 3 E CA 1.151 57.576 56.400 0.042 0.000 0.830 3 E CB -0.504 29.212 29.700 0.026 0.000 0.751 3 E HN 0.555 nan 8.360 nan 0.000 0.491 4 K N 0.444 120.856 120.400 0.019 0.000 2.288 4 K HA 0.091 4.411 4.320 0.001 0.000 0.201 4 K C 2.229 178.844 176.600 0.026 0.000 1.048 4 K CA 0.706 57.004 56.287 0.018 0.000 0.956 4 K CB 0.084 32.585 32.500 0.001 0.000 0.746 4 K HN 0.352 nan 8.250 nan 0.000 0.461 5 I N -0.154 120.436 120.570 0.032 0.000 2.927 5 I HA 0.090 4.260 4.170 0.001 0.000 0.268 5 I C 0.966 177.128 176.117 0.075 0.000 1.153 5 I CA 0.134 61.458 61.300 0.040 0.000 1.459 5 I CB 0.540 38.553 38.000 0.021 0.000 1.149 5 I HN -0.082 nan 8.210 nan 0.000 0.443 6 I N 1.819 122.463 120.570 0.122 0.000 2.420 6 I HA 0.227 4.397 4.170 0.001 0.000 0.282 6 I C 0.476 176.739 176.117 0.243 0.000 1.019 6 I CA -0.426 60.990 61.300 0.194 0.000 1.130 6 I CB 0.857 39.037 38.000 0.300 0.000 1.262 6 I HN 0.074 nan 8.210 nan 0.000 0.454 7 S N 5.955 121.721 115.700 0.110 0.000 2.624 7 S HA 0.295 4.766 4.470 0.001 0.000 0.263 7 S C 1.278 175.690 174.600 -0.313 0.000 1.287 7 S CA -0.454 57.736 58.200 -0.015 0.000 0.990 7 S CB 1.464 64.635 63.200 -0.049 0.000 0.950 7 S HN 0.850 nan 8.310 nan 0.000 0.561 8 R N 0.720 120.750 120.500 -0.784 0.000 2.096 8 R HA -0.151 4.189 4.340 0.001 0.000 0.240 8 R C 2.411 178.462 176.300 -0.414 0.000 1.139 8 R CA 2.147 57.559 56.100 -1.146 0.000 0.952 8 R CB -0.881 28.935 30.300 -0.807 0.000 0.854 8 R HN 0.900 nan 8.270 nan 0.000 0.436 9 S N 0.193 115.752 115.700 -0.235 0.000 2.383 9 S HA -0.220 4.250 4.470 0.001 0.000 0.227 9 S C 2.061 176.616 174.600 -0.075 0.000 1.026 9 S CA 1.325 59.453 58.200 -0.120 0.000 0.981 9 S CB -0.397 62.750 63.200 -0.087 0.000 0.818 9 S HN 0.441 nan 8.310 nan 0.000 0.472 10 M N 0.278 119.846 119.600 -0.053 0.000 2.099 10 M HA 0.009 4.489 4.480 0.001 0.000 0.262 10 M C 2.011 178.310 176.300 -0.003 0.000 1.067 10 M CA 1.708 57.000 55.300 -0.014 0.000 1.124 10 M CB -0.331 32.281 32.600 0.019 0.000 1.353 10 M HN 0.366 nan 8.290 nan 0.000 0.410 11 F N 1.188 121.058 119.950 -0.133 0.000 2.091 11 F HA -0.302 4.226 4.527 0.002 0.000 0.299 11 F C 1.831 177.534 175.800 -0.161 0.000 1.103 11 F CA 2.499 60.420 58.000 -0.131 0.000 1.228 11 F CB -0.451 38.557 39.000 0.014 0.000 0.984 11 F HN 0.301 nan 8.300 nan 0.000 0.477 12 D N -0.471 119.946 120.400 0.030 0.000 2.144 12 D HA -0.234 4.406 4.640 0.001 0.000 0.200 12 D C 2.231 178.446 176.300 -0.140 0.000 0.978 12 D CA 1.355 55.317 54.000 -0.063 0.000 0.833 12 D CB -0.323 40.459 40.800 -0.031 0.000 0.961 12 D HN 0.529 nan 8.370 nan 0.000 0.470 13 Q N -0.592 119.142 119.800 -0.110 0.000 2.050 13 Q HA -0.179 4.162 4.340 0.001 0.000 0.202 13 Q C 2.156 178.099 176.000 -0.096 0.000 0.980 13 Q CA 1.197 56.944 55.803 -0.094 0.000 0.840 13 Q CB -0.068 28.638 28.738 -0.053 0.000 0.898 13 Q HN 0.341 nan 8.270 nan 0.000 0.424 14 M N 0.249 119.759 119.600 -0.149 0.000 2.065 14 M HA -0.153 4.327 4.480 0.001 0.000 0.259 14 M C 0.939 177.156 176.300 -0.139 0.000 1.069 14 M CA 1.269 56.470 55.300 -0.165 0.000 1.110 14 M CB -0.019 32.240 32.600 -0.568 0.000 1.328 14 M HN 0.186 nan 8.290 nan 0.000 0.405 15 L N 0.702 121.703 121.223 -0.369 0.000 2.865 15 L HA 0.128 4.468 4.340 0.001 0.000 0.233 15 L C 1.428 178.148 176.870 -0.249 0.000 1.320 15 L CA -0.248 54.392 54.840 -0.334 0.000 1.225 15 L CB -0.350 41.297 42.059 -0.687 0.000 1.542 15 L HN 0.263 nan 8.230 nan 0.000 0.432 16 K N -0.055 120.205 120.400 -0.232 0.000 2.211 16 K HA -0.179 4.141 4.320 0.001 0.000 0.204 16 K C 0.996 177.238 176.600 -0.596 0.000 1.047 16 K CA 1.596 57.654 56.287 -0.383 0.000 0.935 16 K CB 0.101 32.353 32.500 -0.414 0.000 0.728 16 K HN 0.540 nan 8.250 nan 0.000 0.452 17 H N -1.297 117.549 119.070 -0.373 0.000 2.784 17 H HA 0.147 4.703 4.556 0.001 0.000 0.273 17 H C 1.279 176.457 175.328 -0.250 0.000 1.112 17 H CA -0.204 55.533 56.048 -0.519 0.000 1.162 17 H CB 0.636 29.591 29.762 -1.346 0.000 1.586 17 H HN 0.208 nan 8.280 nan 0.000 0.548 18 R N 0.358 120.842 120.500 -0.028 0.000 2.152 18 R HA -0.045 4.295 4.340 0.001 0.000 0.232 18 R C 0.277 176.645 176.300 0.114 0.000 1.117 18 R CA 1.383 57.550 56.100 0.111 0.000 0.981 18 R CB -0.036 30.361 30.300 0.163 0.000 0.870 18 R HN 0.116 nan 8.270 nan 0.000 0.451 19 N N 0.932 119.662 118.700 0.049 0.000 2.235 19 N HA -0.001 4.739 4.740 0.001 0.000 0.209 19 N C -0.587 174.950 175.510 0.045 0.000 1.122 19 N CA -0.081 53.003 53.050 0.058 0.000 0.845 19 N CB 0.026 38.541 38.487 0.047 0.000 1.004 19 N HN 0.229 nan 8.380 nan 0.000 0.499 20 N N 2.271 120.999 118.700 0.046 0.000 2.454 20 N HA 0.025 4.766 4.740 0.001 0.000 0.260 20 N C -1.660 173.914 175.510 0.107 0.000 1.218 20 N CA -1.064 52.043 53.050 0.095 0.000 0.904 20 N CB 1.442 40.012 38.487 0.139 0.000 1.065 20 N HN -0.035 nan 8.380 nan 0.000 0.462 21 P HA -0.078 nan 4.420 nan 0.000 0.223 21 P C 0.518 177.867 177.300 0.081 0.000 1.144 21 P CA 0.936 64.082 63.100 0.077 0.000 0.783 21 P CB 0.168 31.909 31.700 0.068 0.000 0.771 22 A N -1.922 120.977 122.820 0.132 0.000 2.168 22 A HA -0.044 4.276 4.320 0.001 0.000 0.215 22 A C 1.013 178.648 177.584 0.085 0.000 1.152 22 A CA 0.457 52.571 52.037 0.129 0.000 0.716 22 A CB -1.005 18.124 19.000 0.216 0.000 0.794 22 A HN 0.205 nan 8.150 nan 0.000 0.465 23 c N 0.326 118.977 118.600 0.085 0.000 2.347 23 c HA 0.388 4.958 4.570 0.001 0.000 0.353 23 c C -0.917 173.109 174.090 -0.106 0.000 1.273 23 c CA -0.823 55.485 56.329 -0.035 0.000 1.861 23 c CB 0.820 43.363 42.510 0.055 0.000 2.420 23 c HN 0.397 nan 8.230 nan 0.000 0.542 24 P HA -0.122 nan 4.420 nan 0.000 0.217 24 P C 1.006 178.244 177.300 -0.104 0.000 1.148 24 P CA 1.317 64.323 63.100 -0.156 0.000 0.828 24 P CB 0.173 31.765 31.700 -0.180 0.000 0.783 25 A N -1.164 121.598 122.820 -0.096 0.000 2.337 25 A HA 0.025 4.346 4.320 0.001 0.000 0.227 25 A C 0.910 178.523 177.584 0.048 0.000 1.259 25 A CA -0.293 51.706 52.037 -0.064 0.000 0.870 25 A CB -1.054 17.920 19.000 -0.044 0.000 0.927 25 A HN 0.074 nan 8.150 nan 0.000 0.497 26 K N 0.308 120.741 120.400 0.054 0.000 2.511 26 K HA 0.143 4.464 4.320 0.001 0.000 0.277 26 K C 1.220 177.887 176.600 0.112 0.000 1.025 26 K CA 1.150 57.492 56.287 0.091 0.000 1.112 26 K CB -0.244 32.294 32.500 0.063 0.000 0.859 26 K HN 0.847 nan 8.250 nan 0.000 0.485 27 G N 3.985 112.868 108.800 0.139 0.000 2.225 27 G HA2 -0.340 3.620 3.960 0.001 0.000 0.254 27 G HA3 -0.340 3.620 3.960 0.001 0.000 0.254 27 G C 0.473 175.466 174.900 0.155 0.000 0.988 27 G CA 0.375 45.554 45.100 0.131 0.000 0.625 27 G HN 0.699 nan 8.290 nan 0.000 0.527 28 F N 0.854 120.797 119.950 -0.010 0.000 2.149 28 F HA 0.408 4.935 4.527 0.001 0.000 0.294 28 F C 1.139 176.953 175.800 0.024 0.000 1.095 28 F CA 0.595 58.535 58.000 -0.099 0.000 1.276 28 F CB 0.118 38.912 39.000 -0.343 0.000 1.023 28 F HN 0.116 nan 8.300 nan 0.000 0.480 29 Y N 1.816 122.334 120.300 0.365 0.000 2.504 29 Y HA 0.292 4.842 4.550 0.001 0.000 0.351 29 Y C 0.579 176.736 175.900 0.427 0.000 0.988 29 Y CA -0.928 57.438 58.100 0.444 0.000 1.239 29 Y CB -0.288 38.505 38.460 0.555 0.000 1.128 29 Y HN -0.051 nan 8.280 nan 0.000 0.525 30 T N -1.107 113.753 114.554 0.510 0.000 2.918 30 T HA 0.178 4.528 4.350 0.001 0.000 0.286 30 T C 0.672 175.430 174.700 0.096 0.000 1.026 30 T CA -0.704 61.576 62.100 0.301 0.000 1.031 30 T CB 1.009 69.957 68.868 0.132 0.000 1.046 30 T HN 0.560 nan 8.240 nan 0.000 0.479 31 Y N 1.694 121.840 120.300 -0.255 0.000 2.165 31 Y HA -0.168 4.383 4.550 0.001 0.000 0.286 31 Y C 1.824 177.464 175.900 -0.433 0.000 1.155 31 Y CA 2.167 59.787 58.100 -0.799 0.000 1.164 31 Y CB -0.473 37.610 38.460 -0.628 0.000 0.978 31 Y HN 0.734 nan 8.280 nan 0.000 0.513 32 D N 0.033 120.321 120.400 -0.187 0.000 2.123 32 D HA -0.195 4.445 4.640 0.001 0.000 0.196 32 D C 2.300 178.440 176.300 -0.267 0.000 0.992 32 D CA 1.556 55.423 54.000 -0.221 0.000 0.833 32 D CB -0.649 40.106 40.800 -0.074 0.000 0.954 32 D HN 0.489 nan 8.370 nan 0.000 0.455 33 A N 0.416 123.128 122.820 -0.180 0.000 1.902 33 A HA -0.163 4.158 4.320 0.001 0.000 0.217 33 A C 2.081 179.454 177.584 -0.351 0.000 1.181 33 A CA 0.955 52.922 52.037 -0.116 0.000 0.623 33 A CB -0.925 18.154 19.000 0.131 0.000 0.818 33 A HN 0.231 nan 8.150 nan 0.000 0.443 34 F N 1.109 120.453 119.950 -1.011 0.000 2.069 34 F HA -0.199 4.329 4.527 0.002 0.000 0.298 34 F C 1.955 177.314 175.800 -0.735 0.000 1.113 34 F CA 1.467 58.658 58.000 -1.348 0.000 1.214 34 F CB -0.289 37.876 39.000 -1.392 0.000 0.978 34 F HN 0.150 nan 8.300 nan 0.000 0.474 35 I N 0.858 120.883 120.570 -0.908 0.000 2.179 35 I HA -0.252 3.919 4.170 0.001 0.000 0.242 35 I C 2.774 178.600 176.117 -0.484 0.000 1.088 35 I CA 1.450 62.270 61.300 -0.801 0.000 1.357 35 I CB -2.200 35.337 38.000 -0.770 0.000 1.051 35 I HN 0.253 nan 8.210 nan 0.000 0.409 36 A N 1.030 123.636 122.820 -0.357 0.000 1.883 36 A HA -0.168 4.153 4.320 0.001 0.000 0.217 36 A C 2.587 180.080 177.584 -0.151 0.000 1.186 36 A CA 2.329 54.243 52.037 -0.205 0.000 0.624 36 A CB -0.942 17.974 19.000 -0.139 0.000 0.822 36 A HN 0.419 nan 8.150 nan 0.000 0.444 37 A N -0.274 122.465 122.820 -0.135 0.000 1.940 37 A HA 0.133 4.454 4.320 0.001 0.000 0.219 37 A C 2.470 180.061 177.584 0.011 0.000 1.176 37 A CA 2.156 54.198 52.037 0.008 0.000 0.631 37 A CB -0.980 18.098 19.000 0.129 0.000 0.814 37 A HN 1.147 nan 8.150 nan 0.000 0.446 38 A N -0.242 122.453 122.820 -0.209 0.000 2.015 38 A HA -0.127 4.193 4.320 0.001 0.000 0.219 38 A C 2.011 179.565 177.584 -0.049 0.000 1.163 38 A CA 1.627 53.559 52.037 -0.175 0.000 0.646 38 A CB -0.408 18.345 19.000 -0.413 0.000 0.806 38 A HN 0.568 nan 8.150 nan 0.000 0.448 39 K N 0.047 120.380 120.400 -0.110 0.000 2.211 39 K HA -0.083 4.238 4.320 0.001 0.000 0.204 39 K C 1.847 178.383 176.600 -0.106 0.000 1.047 39 K CA 1.443 57.672 56.287 -0.098 0.000 0.935 39 K CB -0.149 32.284 32.500 -0.112 0.000 0.728 39 K HN 0.399 nan 8.250 nan 0.000 0.452 40 S N 0.022 115.642 115.700 -0.134 0.000 2.561 40 S HA 0.040 4.511 4.470 0.001 0.000 0.225 40 S C 0.009 174.183 174.600 -0.709 0.000 0.977 40 S CA 0.532 58.505 58.200 -0.378 0.000 0.926 40 S CB 0.094 63.038 63.200 -0.427 0.000 0.769 40 S HN 0.145 nan 8.310 nan 0.000 0.533 41 F N 1.198 121.118 119.950 -0.051 0.000 2.622 41 F HA 0.344 4.872 4.527 0.001 0.000 0.338 41 F C -1.975 173.814 175.800 -0.019 0.000 1.334 41 F CA -2.094 55.883 58.000 -0.039 0.000 1.179 41 F CB 1.191 40.151 39.000 -0.068 0.000 1.471 41 F HN -0.053 nan 8.300 nan 0.000 0.576 42 P HA -0.152 nan 4.420 nan 0.000 0.222 42 P C 1.476 178.813 177.300 0.062 0.000 1.147 42 P CA 1.308 64.429 63.100 0.035 0.000 0.790 42 P CB 0.160 31.854 31.700 -0.010 0.000 0.780 43 S N -1.479 114.263 115.700 0.069 0.000 2.522 43 S HA -0.043 4.427 4.470 0.001 0.000 0.227 43 S C 0.621 175.293 174.600 0.119 0.000 0.986 43 S CA -0.500 57.744 58.200 0.073 0.000 0.929 43 S CB -1.361 61.870 63.200 0.052 0.000 0.769 43 S HN 0.014 nan 8.310 nan 0.000 0.529 44 F N 3.682 123.611 119.950 -0.036 0.000 2.578 44 F HA 0.448 4.976 4.527 0.000 0.000 0.381 44 F C 1.408 177.237 175.800 0.048 0.000 1.069 44 F CA 0.482 58.492 58.000 0.017 0.000 1.231 44 F CB -0.212 38.738 39.000 -0.083 0.000 1.086 44 F HN 0.350 nan 8.300 nan 0.000 0.564 45 G N 3.693 112.149 108.800 -0.574 0.000 2.166 45 G HA2 -0.328 3.633 3.960 0.001 0.000 0.260 45 G HA3 -0.328 3.633 3.960 0.001 0.000 0.260 45 G C 0.575 175.375 174.900 -0.167 0.000 0.986 45 G CA 0.778 45.578 45.100 -0.501 0.000 0.683 45 G HN 1.450 nan 8.290 nan 0.000 0.527 46 T N -3.417 111.108 114.554 -0.049 0.000 3.275 46 T HA 0.490 4.841 4.350 0.001 0.000 0.298 46 T C 0.334 175.059 174.700 0.042 0.000 0.988 46 T CA 0.790 62.888 62.100 -0.002 0.000 0.936 46 T CB 0.884 69.754 68.868 0.004 0.000 1.159 46 T HN 0.314 nan 8.240 nan 0.000 0.519 47 T N 2.222 116.821 114.554 0.075 0.000 2.758 47 T HA 0.682 5.032 4.350 0.001 0.000 0.285 47 T C 0.656 175.383 174.700 0.045 0.000 0.981 47 T CA 0.365 62.521 62.100 0.093 0.000 0.965 47 T CB 0.880 69.860 68.868 0.186 0.000 0.927 47 T HN 0.967 nan 8.240 nan 0.000 0.448 48 G N 3.089 111.911 108.800 0.035 0.000 2.587 48 G HA2 -0.114 3.847 3.960 0.001 0.000 0.212 48 G HA3 -0.114 3.847 3.960 0.001 0.000 0.212 48 G C 0.088 175.001 174.900 0.022 0.000 1.327 48 G CA -0.468 44.647 45.100 0.025 0.000 0.898 48 G HN 1.295 nan 8.290 nan 0.000 0.551 49 S N -1.325 114.388 115.700 0.022 0.000 2.596 49 S HA 0.479 4.950 4.470 0.001 0.000 0.260 49 S C 1.612 176.223 174.600 0.020 0.000 1.336 49 S CA 1.092 59.304 58.200 0.020 0.000 0.993 49 S CB 1.113 64.325 63.200 0.021 0.000 0.923 49 S HN 1.427 nan 8.310 nan 0.000 0.567 50 T N 0.831 115.395 114.554 0.017 0.000 2.759 50 T HA -0.142 4.208 4.350 0.001 0.000 0.269 50 T C 1.376 176.090 174.700 0.024 0.000 1.042 50 T CA 1.988 64.098 62.100 0.016 0.000 1.140 50 T CB -0.789 68.087 68.868 0.013 0.000 0.864 50 T HN 0.860 nan 8.240 nan 0.000 0.455 51 D N 0.481 120.897 120.400 0.026 0.000 2.104 51 D HA -0.102 4.539 4.640 0.001 0.000 0.194 51 D C 2.026 178.357 176.300 0.051 0.000 0.994 51 D CA 0.867 54.888 54.000 0.034 0.000 0.830 51 D CB -0.185 40.633 40.800 0.031 0.000 0.959 51 D HN 0.152 nan 8.370 nan 0.000 0.452 52 V N 0.208 120.151 119.914 0.050 0.000 2.358 52 V HA -0.179 3.941 4.120 0.001 0.000 0.246 52 V C 2.474 178.605 176.094 0.063 0.000 1.047 52 V CA 1.739 64.077 62.300 0.065 0.000 1.035 52 V CB -0.442 31.410 31.823 0.048 0.000 0.658 52 V HN 0.203 nan 8.190 nan 0.000 0.452 53 R N 0.082 120.601 120.500 0.032 0.000 2.081 53 R HA -0.151 4.189 4.340 0.001 0.000 0.235 53 R C 2.407 178.713 176.300 0.010 0.000 1.131 53 R CA 1.470 57.568 56.100 -0.004 0.000 0.960 53 R CB -0.333 29.954 30.300 -0.021 0.000 0.856 53 R HN 0.486 nan 8.270 nan 0.000 0.436 54 K N 0.229 120.654 120.400 0.042 0.000 2.057 54 K HA -0.166 4.154 4.320 0.001 0.000 0.207 54 K C 2.213 178.890 176.600 0.128 0.000 1.049 54 K CA 1.243 57.571 56.287 0.069 0.000 0.931 54 K CB -0.156 32.378 32.500 0.056 0.000 0.714 54 K HN 0.080 nan 8.250 nan 0.000 0.440 55 R N 1.510 122.100 120.500 0.151 0.000 2.096 55 R HA -0.195 4.145 4.340 0.001 0.000 0.235 55 R C 2.199 178.720 176.300 0.368 0.000 1.127 55 R CA 1.776 58.036 56.100 0.268 0.000 0.968 55 R CB -0.008 30.446 30.300 0.255 0.000 0.861 55 R HN 0.260 nan 8.270 nan 0.000 0.440 56 E N 0.361 120.713 120.200 0.254 0.000 2.051 56 E HA -0.194 4.156 4.350 0.001 0.000 0.192 56 E C 1.918 178.670 176.600 0.253 0.000 0.991 56 E CA 1.516 58.096 56.400 0.300 0.000 0.799 56 E CB -0.111 29.682 29.700 0.155 0.000 0.748 56 E HN 0.414 nan 8.360 nan 0.000 0.449 57 I N 1.066 121.702 120.570 0.110 0.000 2.226 57 I HA -0.267 3.903 4.170 0.001 0.000 0.245 57 I C 2.584 178.906 176.117 0.342 0.000 1.100 57 I CA 1.115 62.538 61.300 0.204 0.000 1.374 57 I CB -0.345 37.742 38.000 0.145 0.000 1.057 57 I HN 0.223 nan 8.210 nan 0.000 0.413 58 A N 0.637 123.671 122.820 0.357 0.000 1.933 58 A HA -0.154 4.167 4.320 0.001 0.000 0.218 58 A C 2.530 180.526 177.584 0.687 0.000 1.175 58 A CA 1.862 54.194 52.037 0.491 0.000 0.628 58 A CB -0.821 18.425 19.000 0.410 0.000 0.814 58 A HN 0.434 nan 8.150 nan 0.000 0.444 59 A N -1.100 122.115 122.820 0.658 0.000 1.873 59 A HA -0.007 4.313 4.320 0.001 0.000 0.215 59 A C 2.067 179.878 177.584 0.378 0.000 1.186 59 A CA 1.557 53.901 52.037 0.512 0.000 0.616 59 A CB -0.746 18.581 19.000 0.544 0.000 0.823 59 A HN 0.690 nan 8.150 nan 0.000 0.442 60 F N 0.681 120.540 119.950 -0.152 0.000 2.075 60 F HA -0.150 4.378 4.527 0.002 0.000 0.297 60 F C 1.916 177.666 175.800 -0.083 0.000 1.113 60 F CA 1.893 59.504 58.000 -0.649 0.000 1.218 60 F CB -0.289 38.295 39.000 -0.692 0.000 0.984 60 F HN 0.132 nan 8.300 nan 0.000 0.472 61 L N -0.100 121.226 121.223 0.172 0.000 2.131 61 L HA -0.119 4.221 4.340 0.001 0.000 0.210 61 L C 2.781 179.838 176.870 0.312 0.000 1.092 61 L CA 1.157 56.062 54.840 0.109 0.000 0.759 61 L CB -1.553 40.478 42.059 -0.047 0.000 0.903 61 L HN 0.376 nan 8.230 nan 0.000 0.435 62 G N -0.923 108.177 108.800 0.500 0.000 2.421 62 G HA2 -0.233 3.727 3.960 0.001 0.000 0.216 62 G HA3 -0.233 3.727 3.960 0.001 0.000 0.216 62 G C 1.536 176.581 174.900 0.241 0.000 1.171 62 G CA 0.258 45.625 45.100 0.446 0.000 0.775 62 G HN 0.253 nan 8.290 nan 0.000 0.543 63 Q N 0.327 120.243 119.800 0.193 0.000 2.046 63 Q HA -0.102 4.238 4.340 0.001 0.000 0.200 63 Q C 3.019 178.964 176.000 -0.091 0.000 0.975 63 Q CA 1.988 57.842 55.803 0.085 0.000 0.836 63 Q CB -1.079 27.718 28.738 0.098 0.000 0.896 63 Q HN 0.667 nan 8.270 nan 0.000 0.428 64 T N -1.255 113.118 114.554 -0.302 0.000 2.788 64 T HA -0.075 4.275 4.350 0.001 0.000 0.268 64 T C 2.188 176.566 174.700 -0.537 0.000 1.044 64 T CA 1.578 63.384 62.100 -0.490 0.000 1.139 64 T CB -0.266 68.178 68.868 -0.707 0.000 0.867 64 T HN 0.027 nan 8.240 nan 0.000 0.454 65 S N 0.976 116.449 115.700 -0.379 0.000 2.368 65 S HA -0.132 4.339 4.470 0.001 0.000 0.225 65 S C 1.841 175.994 174.600 -0.745 0.000 1.030 65 S CA 1.485 59.309 58.200 -0.627 0.000 0.999 65 S CB -0.608 62.033 63.200 -0.932 0.000 0.844 65 S HN 0.866 nan 8.310 nan 0.000 0.459 66 H N 1.763 120.505 119.070 -0.546 0.000 2.352 66 H HA -0.033 4.523 4.556 0.000 0.000 0.299 66 H C 1.972 177.265 175.328 -0.059 0.000 1.097 66 H CA 1.802 57.817 56.048 -0.055 0.000 1.311 66 H CB -0.123 29.732 29.762 0.155 0.000 1.377 66 H HN 0.195 nan 8.280 nan 0.000 0.504 67 E N -0.436 119.588 120.200 -0.292 0.000 2.204 67 E HA -0.102 4.248 4.350 0.001 0.000 0.195 67 E C 1.543 177.957 176.600 -0.311 0.000 0.990 67 E CA 1.645 57.861 56.400 -0.308 0.000 0.821 67 E CB -0.194 29.361 29.700 -0.241 0.000 0.750 67 E HN 0.766 nan 8.360 nan 0.000 0.477 68 T N -2.601 111.764 114.554 -0.315 0.000 3.182 68 T HA 0.122 4.472 4.350 0.001 0.000 0.277 68 T C 0.648 175.401 174.700 0.089 0.000 1.013 68 T CA -0.293 61.714 62.100 -0.155 0.000 0.900 68 T CB 0.263 68.897 68.868 -0.389 0.000 1.098 68 T HN -0.171 nan 8.240 nan 0.000 0.543 69 T N 1.027 115.616 114.554 0.058 0.000 2.916 69 T HA 0.465 4.816 4.350 0.001 0.000 0.303 69 T C 1.275 176.267 174.700 0.487 0.000 1.025 69 T CA 0.261 62.542 62.100 0.301 0.000 1.142 69 T CB 0.476 69.582 68.868 0.396 0.000 0.947 69 T HN 0.432 nan 8.240 nan 0.000 0.544 70 G N 3.063 112.214 108.800 0.585 0.000 3.393 70 G HA2 0.419 4.380 3.960 0.001 0.000 0.255 70 G HA3 0.419 4.380 3.960 0.001 0.000 0.255 70 G C 0.702 175.829 174.900 0.380 0.000 1.097 70 G CA -0.015 45.437 45.100 0.587 0.000 0.780 70 G HN 0.968 nan 8.290 nan 0.000 0.540 71 G N 0.146 109.156 108.800 0.351 0.000 2.614 71 G HA2 0.402 4.362 3.960 0.001 0.000 0.239 71 G HA3 0.402 4.362 3.960 0.001 0.000 0.239 71 G C -0.337 174.642 174.900 0.131 0.000 1.240 71 G CA -0.359 44.782 45.100 0.068 0.000 0.842 71 G HN 0.548 nan 8.290 nan 0.000 0.584 72 W N 0.280 121.384 121.300 -0.326 0.000 3.083 72 W HA 0.596 5.254 4.660 -0.003 0.000 0.333 72 W C -2.492 173.885 176.519 -0.237 0.000 1.217 72 W CA -2.220 54.983 57.345 -0.236 0.000 1.170 72 W CB 0.763 30.082 29.460 -0.234 0.000 1.437 72 W HN 0.333 nan 8.180 nan 0.000 0.557 73 P HA -0.189 nan 4.420 nan 0.000 0.216 73 P C 1.219 178.331 177.300 -0.314 0.000 1.150 73 P CA 2.674 65.655 63.100 -0.199 0.000 0.837 73 P CB 0.044 31.712 31.700 -0.054 0.000 0.786 74 S N -2.280 113.228 115.700 -0.320 0.000 2.583 74 S HA 0.490 4.960 4.470 0.001 0.000 0.239 74 S C 0.779 174.999 174.600 -0.633 0.000 0.966 74 S CA -0.557 57.468 58.200 -0.292 0.000 0.973 74 S CB -0.773 62.429 63.200 0.002 0.000 0.794 74 S HN 0.098 nan 8.310 nan 0.000 0.463 75 A N 3.091 125.070 122.820 -1.401 0.000 2.483 75 A HA 0.514 4.835 4.320 0.001 0.000 0.238 75 A C -2.248 174.967 177.584 -0.615 0.000 1.070 75 A CA -1.285 49.669 52.037 -1.807 0.000 0.770 75 A CB -0.471 17.119 19.000 -2.350 0.000 1.008 75 A HN 0.371 nan 8.150 nan 0.000 0.497 76 P HA 0.082 nan 4.420 nan 0.000 0.265 76 P C -0.363 177.039 177.300 0.170 0.000 1.193 76 P CA 0.430 63.561 63.100 0.051 0.000 0.765 76 P CB 0.288 32.109 31.700 0.203 0.000 0.823 77 D N 0.288 120.751 120.400 0.106 0.000 3.046 77 D HA -0.170 4.470 4.640 0.001 0.000 0.210 77 D C 0.774 177.102 176.300 0.046 0.000 1.124 77 D CA 2.015 56.078 54.000 0.105 0.000 0.986 77 D CB -1.660 39.249 40.800 0.183 0.000 1.118 77 D HN 0.896 nan 8.370 nan 0.000 0.416 78 G N -0.004 108.764 108.800 -0.053 0.000 2.712 78 G HA2 -0.127 3.834 3.960 0.001 0.000 0.686 78 G HA3 -0.127 3.834 3.960 0.001 0.000 0.686 78 G C -1.817 172.922 174.900 -0.268 0.000 1.321 78 G CA -0.225 44.761 45.100 -0.189 0.000 0.813 78 G HN 0.005 nan 8.290 nan 0.000 0.599 79 P HA -0.052 nan 4.420 nan 0.000 0.225 79 P C 0.736 177.647 177.300 -0.648 0.000 1.148 79 P CA 1.383 64.088 63.100 -0.657 0.000 0.779 79 P CB -0.036 31.133 31.700 -0.885 0.000 0.780 80 Y N -0.612 119.491 120.300 -0.329 0.000 2.495 80 Y HA 0.459 5.009 4.550 0.000 0.000 0.293 80 Y C 2.026 177.919 175.900 -0.012 0.000 1.186 80 Y CA -0.354 57.317 58.100 -0.716 0.000 1.266 80 Y CB -0.807 37.218 38.460 -0.724 0.000 1.101 80 Y HN -0.023 nan 8.280 nan 0.000 0.517 81 A N -2.202 120.772 122.820 0.257 0.000 2.470 81 A HA 0.211 4.532 4.320 0.001 0.000 0.251 81 A C 0.330 178.060 177.584 0.242 0.000 1.245 81 A CA -0.307 51.904 52.037 0.290 0.000 0.932 81 A CB -0.436 18.667 19.000 0.171 0.000 1.037 81 A HN 0.529 nan 8.150 nan 0.000 0.522 82 W N 0.409 121.935 121.300 0.377 0.000 2.926 82 W HA 0.425 5.086 4.660 0.003 0.000 0.419 82 W C 1.170 177.928 176.519 0.399 0.000 0.993 82 W CA -0.471 57.071 57.345 0.329 0.000 2.025 82 W CB 0.148 29.707 29.460 0.165 0.000 1.152 82 W HN 0.340 nan 8.180 nan 0.000 0.659 83 G N -0.831 108.308 108.800 0.564 0.000 2.614 83 G HA2 0.087 4.047 3.960 0.001 0.000 0.239 83 G HA3 0.087 4.047 3.960 0.001 0.000 0.239 83 G C -0.432 174.640 174.900 0.286 0.000 1.240 83 G CA 0.138 45.377 45.100 0.232 0.000 0.842 83 G HN 0.374 nan 8.290 nan 0.000 0.584 84 Y N -1.421 118.826 120.300 -0.088 0.000 3.929 84 Y HA -0.226 4.325 4.550 0.000 0.000 0.225 84 Y C 1.983 177.984 175.900 0.170 0.000 1.200 84 Y CA 0.279 58.297 58.100 -0.137 0.000 1.791 84 Y CB -1.824 36.450 38.460 -0.309 0.000 1.561 84 Y HN 0.614 nan 8.280 nan 0.000 0.657 85 c N -0.748 118.011 118.600 0.264 0.000 2.504 85 c HA 0.290 4.861 4.570 0.001 0.000 0.279 85 c C 1.021 175.045 174.090 -0.110 0.000 1.358 85 c CA 0.210 56.621 56.329 0.136 0.000 1.747 85 c CB -0.623 42.004 42.510 0.196 0.000 2.037 85 c HN 0.279 nan 8.230 nan 0.000 0.503 86 F N -0.281 119.771 119.950 0.171 0.000 2.538 86 F HA 0.506 5.033 4.527 -0.000 0.000 0.325 86 F C 0.446 176.310 175.800 0.106 0.000 1.066 86 F CA -0.756 57.296 58.000 0.086 0.000 0.946 86 F CB 1.519 40.525 39.000 0.011 0.000 1.199 86 F HN -0.153 nan 8.300 nan 0.000 0.473 87 L N 0.865 122.193 121.223 0.176 0.000 2.547 87 L HA 0.386 4.726 4.340 0.001 0.000 0.218 87 L C -0.247 176.628 176.870 0.009 0.000 1.048 87 L CA 1.105 55.938 54.840 -0.012 0.000 0.859 87 L CB -0.049 41.791 42.059 -0.364 0.000 1.128 87 L HN 0.383 nan 8.230 nan 0.000 0.483 88 K N 0.812 121.236 120.400 0.041 0.000 2.259 88 K HA 0.282 4.602 4.320 0.001 0.000 0.252 88 K C -0.624 175.939 176.600 -0.061 0.000 0.936 88 K CA -0.617 55.687 56.287 0.029 0.000 0.810 88 K CB 1.995 34.498 32.500 0.006 0.000 1.143 88 K HN -0.014 nan 8.250 nan 0.000 0.427 89 E N 2.595 122.741 120.200 -0.091 0.000 2.529 89 E HA -0.108 4.243 4.350 0.001 0.000 0.259 89 E C -0.817 175.612 176.600 -0.285 0.000 0.966 89 E CA 0.194 56.480 56.400 -0.189 0.000 0.937 89 E CB 0.550 30.162 29.700 -0.147 0.000 0.923 89 E HN 0.271 nan 8.360 nan 0.000 0.468 90 R N 3.791 124.110 120.500 -0.302 0.000 2.298 90 R HA 0.152 4.492 4.340 0.001 0.000 0.310 90 R C -0.187 175.982 176.300 -0.220 0.000 1.068 90 R CA 0.094 56.016 56.100 -0.297 0.000 0.957 90 R CB 0.134 30.187 30.300 -0.411 0.000 1.003 90 R HN 0.722 nan 8.270 nan 0.000 0.454 91 N N 0.955 119.535 118.700 -0.199 0.000 2.714 91 N HA -0.137 4.604 4.740 0.001 0.000 0.253 91 N C -2.427 173.014 175.510 -0.115 0.000 1.024 91 N CA -0.111 52.852 53.050 -0.147 0.000 0.726 91 N CB -0.959 37.460 38.487 -0.113 0.000 0.908 91 N HN 0.513 nan 8.380 nan 0.000 0.542 92 P HA 0.031 nan 4.420 nan 0.000 0.268 92 P C 0.491 177.782 177.300 -0.016 0.000 1.205 92 P CA -0.055 63.039 63.100 -0.010 0.000 0.771 92 P CB 1.132 32.841 31.700 0.015 0.000 0.858 93 S N 0.536 116.226 115.700 -0.017 0.000 2.524 93 S HA 0.114 4.585 4.470 0.001 0.000 0.216 93 S C 0.841 175.373 174.600 -0.113 0.000 0.987 93 S CA 0.274 58.432 58.200 -0.069 0.000 0.909 93 S CB -0.362 62.795 63.200 -0.071 0.000 0.781 93 S HN 0.717 nan 8.310 nan 0.000 0.521 94 S N 1.337 116.931 115.700 -0.176 0.000 2.705 94 S HA 0.437 4.907 4.470 0.001 0.000 0.280 94 S C -0.101 174.446 174.600 -0.089 0.000 1.174 94 S CA -0.377 57.703 58.200 -0.199 0.000 0.823 94 S CB 0.671 63.670 63.200 -0.334 0.000 1.162 94 S HN 0.200 nan 8.310 nan 0.000 0.487 95 N N -0.432 118.233 118.700 -0.059 0.000 2.398 95 N HA 0.013 4.753 4.740 0.001 0.000 0.188 95 N C -0.343 175.214 175.510 0.077 0.000 1.122 95 N CA 0.085 53.155 53.050 0.034 0.000 0.866 95 N CB -1.172 37.318 38.487 0.005 0.000 0.970 95 N HN 0.760 nan 8.380 nan 0.000 0.462 96 Y N -1.287 118.827 120.300 -0.310 0.000 3.078 96 Y HA -0.295 4.255 4.550 0.000 0.000 0.202 96 Y C 0.083 175.870 175.900 -0.188 0.000 1.322 96 Y CA 0.237 57.872 58.100 -0.775 0.000 1.118 96 Y CB -2.163 35.723 38.460 -0.957 0.000 1.343 96 Y HN 0.404 nan 8.280 nan 0.000 0.499 97 c N 1.616 120.332 118.600 0.193 0.000 2.298 97 c HA 0.918 5.488 4.570 0.001 0.000 0.323 97 c C 0.414 174.780 174.090 0.460 0.000 1.284 97 c CA 0.299 56.833 56.329 0.343 0.000 1.577 97 c CB -0.433 42.228 42.510 0.251 0.000 2.249 97 c HN 0.671 nan 8.230 nan 0.000 0.497 98 A N 6.818 129.931 122.820 0.488 0.000 2.380 98 A HA 0.911 5.231 4.320 0.001 0.000 0.315 98 A C -2.840 174.895 177.584 0.251 0.000 1.101 98 A CA -1.392 50.876 52.037 0.384 0.000 0.771 98 A CB 0.918 20.164 19.000 0.410 0.000 1.287 98 A HN 0.709 nan 8.150 nan 0.000 0.436 99 P HA 0.211 nan 4.420 nan 0.000 0.264 99 P C -0.499 176.870 177.300 0.114 0.000 1.193 99 P CA 0.579 63.745 63.100 0.111 0.000 0.763 99 P CB 0.799 32.539 31.700 0.066 0.000 0.810 100 S N 3.565 119.328 115.700 0.105 0.000 2.614 100 S HA 0.390 4.861 4.470 0.001 0.000 0.259 100 S C -2.116 172.507 174.600 0.039 0.000 1.118 100 S CA -1.137 57.123 58.200 0.100 0.000 1.065 100 S CB 0.642 63.969 63.200 0.212 0.000 1.121 100 S HN 0.090 nan 8.310 nan 0.000 0.458 101 P HA -0.085 nan 4.420 nan 0.000 0.216 101 P C 1.332 178.566 177.300 -0.109 0.000 1.157 101 P CA 1.234 64.309 63.100 -0.043 0.000 0.880 101 P CB 0.155 31.826 31.700 -0.048 0.000 0.791 102 R N -2.460 117.906 120.500 -0.224 0.000 2.119 102 R HA -0.008 4.332 4.340 0.001 0.000 0.222 102 R C 0.391 176.316 176.300 -0.624 0.000 1.088 102 R CA 0.958 56.743 56.100 -0.524 0.000 0.984 102 R CB -0.085 29.694 30.300 -0.869 0.000 0.884 102 R HN 0.285 nan 8.270 nan 0.000 0.447 103 Y N 0.546 120.873 120.300 0.046 0.000 2.495 103 Y HA 0.316 4.867 4.550 0.001 0.000 0.362 103 Y C -2.318 173.594 175.900 0.020 0.000 0.956 103 Y CA -3.505 54.616 58.100 0.035 0.000 1.127 103 Y CB 0.342 38.832 38.460 0.050 0.000 1.173 103 Y HN -0.044 nan 8.280 nan 0.000 0.639 104 P HA 0.029 nan 4.420 nan 0.000 0.271 104 P C -0.025 177.330 177.300 0.092 0.000 1.218 104 P CA -0.065 63.090 63.100 0.092 0.000 0.780 104 P CB 1.022 32.761 31.700 0.065 0.000 0.901 105 c N 2.159 120.819 118.600 0.100 0.000 2.596 105 c HA 0.280 4.850 4.570 0.001 0.000 0.414 105 c C 1.438 175.639 174.090 0.184 0.000 1.396 105 c CA -0.222 56.211 56.329 0.174 0.000 1.698 105 c CB -1.183 41.466 42.510 0.232 0.000 2.572 105 c HN 0.572 nan 8.230 nan 0.000 0.604 106 A N 6.068 129.036 122.820 0.247 0.000 2.404 106 A HA 0.496 4.817 4.320 0.001 0.000 0.273 106 A C -2.001 175.633 177.584 0.084 0.000 1.144 106 A CA -0.932 51.190 52.037 0.141 0.000 0.806 106 A CB -0.300 18.777 19.000 0.128 0.000 1.080 106 A HN 0.746 nan 8.150 nan 0.000 0.509 107 P HA 0.177 nan 4.420 nan 0.000 0.261 107 P C 1.140 178.437 177.300 -0.005 0.000 1.173 107 P CA 2.018 65.135 63.100 0.028 0.000 0.760 107 P CB 0.535 32.250 31.700 0.024 0.000 0.783 108 G N 1.201 109.988 108.800 -0.021 0.000 2.179 108 G HA2 -0.208 3.753 3.960 0.001 0.000 0.260 108 G HA3 -0.208 3.753 3.960 0.001 0.000 0.260 108 G C 0.163 174.999 174.900 -0.107 0.000 0.977 108 G CA -0.045 45.026 45.100 -0.049 0.000 0.641 108 G HN 0.494 nan 8.290 nan 0.000 0.533 109 K N 0.294 120.598 120.400 -0.161 0.000 2.123 109 K HA 0.782 5.102 4.320 0.001 0.000 0.248 109 K C -0.317 175.960 176.600 -0.538 0.000 0.969 109 K CA -0.439 55.630 56.287 -0.363 0.000 0.882 109 K CB 1.750 33.986 32.500 -0.440 0.000 1.080 109 K HN 0.222 nan 8.250 nan 0.000 0.441 110 S N 0.752 115.997 115.700 -0.757 0.000 2.538 110 S HA 0.487 4.958 4.470 0.001 0.000 0.288 110 S C -1.097 172.817 174.600 -1.144 0.000 1.108 110 S CA -0.589 57.202 58.200 -0.682 0.000 0.971 110 S CB 0.366 63.426 63.200 -0.233 0.000 1.041 110 S HN 0.467 nan 8.310 nan 0.000 0.483 111 Y N 4.080 124.092 120.300 -0.480 0.000 2.801 111 Y HA 0.267 4.817 4.550 0.001 0.000 0.318 111 Y C 0.306 175.840 175.900 -0.609 0.000 1.073 111 Y CA -1.058 56.610 58.100 -0.720 0.000 1.360 111 Y CB -0.720 37.423 38.460 -0.529 0.000 1.220 111 Y HN 0.716 nan 8.280 nan 0.000 0.536 112 Y N -1.127 118.954 120.300 -0.366 0.000 2.394 112 Y HA 0.492 5.043 4.550 0.001 0.000 0.351 112 Y C 1.091 176.748 175.900 -0.405 0.000 1.272 112 Y CA -1.608 56.130 58.100 -0.604 0.000 1.508 112 Y CB -0.006 38.289 38.460 -0.275 0.000 1.369 112 Y HN 0.191 nan 8.280 nan 0.000 0.639 113 G N 1.660 110.377 108.800 -0.138 0.000 2.340 113 G HA2 0.411 4.371 3.960 0.001 0.000 0.245 113 G HA3 0.411 4.371 3.960 0.001 0.000 0.245 113 G C -0.508 174.441 174.900 0.080 0.000 1.294 113 G CA -0.858 44.193 45.100 -0.082 0.000 0.896 113 G HN 0.693 nan 8.290 nan 0.000 0.522 114 R N 1.300 121.818 120.500 0.030 0.000 2.698 114 R HA 0.666 5.006 4.340 0.001 0.000 0.275 114 R C 0.336 176.628 176.300 -0.015 0.000 1.001 114 R CA 0.030 56.154 56.100 0.040 0.000 0.896 114 R CB 2.136 32.480 30.300 0.074 0.000 1.218 114 R HN 1.263 nan 8.270 nan 0.000 0.462 115 G N 2.432 111.239 108.800 0.012 0.000 2.782 115 G HA2 -0.211 3.749 3.960 0.001 0.000 0.228 115 G HA3 -0.211 3.749 3.960 0.001 0.000 0.228 115 G C -2.126 172.733 174.900 -0.069 0.000 1.372 115 G CA -0.797 44.339 45.100 0.060 0.000 0.862 115 G HN 0.437 nan 8.290 nan 0.000 0.547 116 P HA 0.002 nan 4.420 nan 0.000 0.216 116 P C 1.826 178.868 177.300 -0.430 0.000 1.150 116 P CA 1.366 64.141 63.100 -0.541 0.000 0.837 116 P CB 0.102 31.521 31.700 -0.468 0.000 0.786 117 I N -1.353 119.062 120.570 -0.259 0.000 3.793 117 I HA 0.071 4.241 4.170 0.001 0.000 0.315 117 I C 0.183 176.144 176.117 -0.261 0.000 1.275 117 I CA 0.275 61.418 61.300 -0.262 0.000 1.214 117 I CB -0.827 37.052 38.000 -0.203 0.000 1.018 117 I HN -0.146 nan 8.210 nan 0.000 0.439 118 Q N 0.427 120.100 119.800 -0.211 0.000 2.451 118 Q HA -0.220 4.120 4.340 0.001 0.000 0.305 118 Q C 0.090 175.971 176.000 -0.198 0.000 1.345 118 Q CA 0.374 56.073 55.803 -0.173 0.000 0.854 118 Q CB -2.176 26.462 28.738 -0.167 0.000 1.162 118 Q HN 0.368 nan 8.270 nan 0.000 0.440 119 L N 0.677 121.769 121.223 -0.218 0.000 2.640 119 L HA -0.073 4.267 4.340 0.001 0.000 0.280 119 L C 0.128 176.915 176.870 -0.139 0.000 1.229 119 L CA 1.299 55.980 54.840 -0.265 0.000 0.919 119 L CB 0.470 42.266 42.059 -0.439 0.000 1.168 119 L HN 0.254 nan 8.230 nan 0.000 0.496 120 S N 3.470 119.143 115.700 -0.046 0.000 2.570 120 S HA 0.755 5.226 4.470 0.001 0.000 0.286 120 S C -1.785 172.916 174.600 0.168 0.000 1.099 120 S CA -0.445 57.721 58.200 -0.056 0.000 0.913 120 S CB 1.116 64.098 63.200 -0.363 0.000 1.085 120 S HN 0.660 nan 8.310 nan 0.000 0.480 121 W N 1.889 123.214 121.300 0.042 0.000 3.078 121 W HA -0.217 4.443 4.660 0.000 0.000 0.463 121 W C 0.955 177.261 176.519 -0.357 0.000 1.858 121 W CA 0.003 57.203 57.345 -0.242 0.000 0.459 121 W CB -0.805 28.093 29.460 -0.936 0.000 2.859 121 W HN 0.912 nan 8.180 nan 0.000 0.416 122 N N 1.446 119.906 118.700 -0.400 0.000 2.137 122 N HA -0.293 4.448 4.740 0.001 0.000 0.190 122 N C 1.287 176.685 175.510 -0.187 0.000 1.017 122 N CA 2.635 55.246 53.050 -0.731 0.000 0.859 122 N CB -0.829 37.259 38.487 -0.664 0.000 1.002 122 N HN 0.766 nan 8.380 nan 0.000 0.428 123 Y N -0.416 119.939 120.300 0.091 0.000 2.583 123 Y HA 0.311 4.861 4.550 0.001 0.000 0.293 123 Y C 1.376 177.295 175.900 0.032 0.000 1.157 123 Y CA -0.172 57.981 58.100 0.087 0.000 1.315 123 Y CB -1.104 37.439 38.460 0.138 0.000 1.021 123 Y HN 0.038 nan 8.280 nan 0.000 0.536 124 N N -1.285 117.472 118.700 0.094 0.000 2.436 124 N HA -0.024 4.716 4.740 0.001 0.000 0.178 124 N C 0.999 176.416 175.510 -0.154 0.000 1.026 124 N CA 0.374 53.515 53.050 0.152 0.000 0.880 124 N CB -0.276 38.378 38.487 0.279 0.000 1.061 124 N HN 0.136 nan 8.380 nan 0.000 0.434 125 Y N 1.564 121.739 120.300 -0.209 0.000 2.165 125 Y HA -0.120 4.431 4.550 0.001 0.000 0.286 125 Y C 2.514 178.215 175.900 -0.331 0.000 1.155 125 Y CA 1.516 59.477 58.100 -0.232 0.000 1.164 125 Y CB -0.856 37.547 38.460 -0.095 0.000 0.978 125 Y HN 0.080 nan 8.280 nan 0.000 0.513 126 G N 0.687 109.340 108.800 -0.246 0.000 2.587 126 G HA2 -0.256 3.705 3.960 0.001 0.000 0.217 126 G HA3 -0.256 3.705 3.960 0.001 0.000 0.217 126 G C -0.465 174.056 174.900 -0.631 0.000 1.240 126 G CA 1.273 46.115 45.100 -0.429 0.000 0.794 126 G HN 0.299 nan 8.290 nan 0.000 0.580 127 P HA -0.068 nan 4.420 nan 0.000 0.221 127 P C 2.166 179.127 177.300 -0.564 0.000 1.150 127 P CA 1.094 63.900 63.100 -0.490 0.000 0.800 127 P CB -0.246 31.338 31.700 -0.192 0.000 0.787 128 C N 0.345 118.958 119.300 -1.145 0.000 2.432 128 C HA -0.001 4.459 4.460 0.001 0.000 0.277 128 C C 3.101 177.662 174.990 -0.716 0.000 1.249 128 C CA 1.777 59.796 59.018 -1.665 0.000 1.725 128 C CB -1.943 24.838 27.740 -1.598 0.000 2.028 128 C HN 0.278 nan 8.230 nan 0.000 0.477 129 G N -0.462 108.088 108.800 -0.417 0.000 2.422 129 G HA2 -0.188 3.773 3.960 0.001 0.000 0.218 129 G HA3 -0.188 3.773 3.960 0.001 0.000 0.218 129 G C 1.563 176.390 174.900 -0.121 0.000 1.146 129 G CA 0.951 45.940 45.100 -0.185 0.000 0.769 129 G HN 0.766 nan 8.290 nan 0.000 0.547 130 E N 0.473 120.607 120.200 -0.110 0.000 2.058 130 E HA -0.092 4.259 4.350 0.001 0.000 0.194 130 E C 2.950 179.542 176.600 -0.013 0.000 0.997 130 E CA 0.865 57.256 56.400 -0.014 0.000 0.801 130 E CB -0.202 29.536 29.700 0.063 0.000 0.746 130 E HN 0.414 nan 8.360 nan 0.000 0.450 131 A N 1.054 123.847 122.820 -0.046 0.000 1.933 131 A HA -0.124 4.196 4.320 0.001 0.000 0.218 131 A C 2.068 179.661 177.584 0.016 0.000 1.175 131 A CA 1.021 53.083 52.037 0.042 0.000 0.628 131 A CB -0.408 18.703 19.000 0.185 0.000 0.814 131 A HN 0.146 nan 8.150 nan 0.000 0.444 132 L N -2.113 119.085 121.223 -0.040 0.000 2.591 132 L HA 0.121 4.461 4.340 0.001 0.000 0.228 132 L C 0.506 177.370 176.870 -0.009 0.000 1.133 132 L CA 0.090 54.926 54.840 -0.007 0.000 0.880 132 L CB -0.216 41.840 42.059 -0.005 0.000 1.033 132 L HN 0.397 nan 8.230 nan 0.000 0.450 133 R N 0.067 120.559 120.500 -0.013 0.000 3.525 133 R HA -0.134 4.207 4.340 0.001 0.000 0.276 133 R C -0.627 175.675 176.300 0.002 0.000 1.116 133 R CA 0.649 56.748 56.100 -0.001 0.000 0.745 133 R CB -2.117 28.183 30.300 -0.000 0.000 1.185 133 R HN 0.336 nan 8.270 nan 0.000 0.454 134 V N -3.302 116.611 119.914 -0.002 0.000 3.007 134 V HA 0.500 4.621 4.120 0.001 0.000 0.311 134 V C 0.043 176.145 176.094 0.012 0.000 1.120 134 V CA -1.231 61.074 62.300 0.009 0.000 0.980 134 V CB 2.239 34.071 31.823 0.016 0.000 1.033 134 V HN 0.101 nan 8.190 nan 0.000 0.429 135 N N 2.195 120.910 118.700 0.026 0.000 3.124 135 N HA 0.323 5.064 4.740 0.001 0.000 0.284 135 N C 0.674 176.218 175.510 0.057 0.000 1.209 135 N CA -0.082 52.991 53.050 0.039 0.000 1.149 135 N CB -0.219 38.292 38.487 0.039 0.000 1.434 135 N HN 0.836 nan 8.380 nan 0.000 0.529 136 L N 0.771 122.032 121.223 0.064 0.000 2.217 136 L HA -0.087 4.254 4.340 0.001 0.000 0.211 136 L C 1.838 178.834 176.870 0.209 0.000 1.107 136 L CA 0.402 55.327 54.840 0.141 0.000 0.783 136 L CB -0.193 41.940 42.059 0.123 0.000 0.919 136 L HN 0.378 nan 8.230 nan 0.000 0.442 137 L N 0.253 121.571 121.223 0.159 0.000 2.056 137 L HA -0.044 4.296 4.340 0.001 0.000 0.207 137 L C 2.258 179.247 176.870 0.198 0.000 1.078 137 L CA 2.024 56.979 54.840 0.191 0.000 0.749 137 L CB -0.820 41.317 42.059 0.129 0.000 0.901 137 L HN 0.105 nan 8.230 nan 0.000 0.433 138 G N -1.452 107.415 108.800 0.112 0.000 2.494 138 G HA2 -0.171 3.789 3.960 0.001 0.000 0.216 138 G HA3 -0.171 3.789 3.960 0.001 0.000 0.216 138 G C 0.579 175.487 174.900 0.014 0.000 1.140 138 G CA 0.443 45.582 45.100 0.065 0.000 0.801 138 G HN 0.419 nan 8.290 nan 0.000 0.536 139 N N 0.008 118.718 118.700 0.017 0.000 2.733 139 N HA 0.270 5.011 4.740 0.001 0.000 0.271 139 N C -1.665 173.835 175.510 -0.018 0.000 1.720 139 N CA -1.807 51.232 53.050 -0.019 0.000 0.803 139 N CB 1.621 40.110 38.487 0.004 0.000 1.208 139 N HN -0.082 nan 8.380 nan 0.000 0.498 140 P HA -0.059 nan 4.420 nan 0.000 0.220 140 P C 0.348 177.615 177.300 -0.054 0.000 1.148 140 P CA 0.888 63.918 63.100 -0.115 0.000 0.803 140 P CB 0.508 31.798 31.700 -0.684 0.000 0.782 141 D N -0.214 120.112 120.400 -0.123 0.000 2.265 141 D HA -0.133 4.507 4.640 0.001 0.000 0.208 141 D C 1.879 178.180 176.300 0.003 0.000 0.977 141 D CA 0.525 54.482 54.000 -0.071 0.000 0.871 141 D CB -0.670 40.090 40.800 -0.066 0.000 0.925 141 D HN 0.098 nan 8.370 nan 0.000 0.485 142 L N 0.543 121.785 121.223 0.032 0.000 2.127 142 L HA -0.169 4.171 4.340 0.001 0.000 0.211 142 L C 2.052 178.979 176.870 0.095 0.000 1.089 142 L CA 1.277 56.155 54.840 0.063 0.000 0.757 142 L CB -0.396 41.701 42.059 0.063 0.000 0.899 142 L HN -0.106 nan 8.230 nan 0.000 0.434 143 V N -0.201 119.774 119.914 0.101 0.000 2.594 143 V HA -0.173 3.947 4.120 0.001 0.000 0.253 143 V C 2.283 178.435 176.094 0.097 0.000 1.069 143 V CA 1.402 63.765 62.300 0.105 0.000 1.082 143 V CB -1.280 30.595 31.823 0.086 0.000 0.680 143 V HN 0.601 nan 8.190 nan 0.000 0.469 144 A N -1.135 121.701 122.820 0.027 0.000 2.423 144 A HA 0.262 4.583 4.320 0.001 0.000 0.246 144 A C 1.800 179.316 177.584 -0.114 0.000 1.278 144 A CA 0.753 52.713 52.037 -0.129 0.000 0.903 144 A CB -0.124 18.801 19.000 -0.126 0.000 0.997 144 A HN 0.448 nan 8.150 nan 0.000 0.510 145 T N -1.186 113.439 114.554 0.118 0.000 3.075 145 T HA 0.131 4.482 4.350 0.001 0.000 0.251 145 T C 0.025 174.918 174.700 0.322 0.000 0.979 145 T CA 0.384 62.591 62.100 0.178 0.000 1.033 145 T CB 0.077 69.000 68.868 0.092 0.000 1.104 145 T HN 0.505 nan 8.240 nan 0.000 0.473 146 D N 1.127 121.694 120.400 0.278 0.000 2.308 146 D HA 0.307 4.948 4.640 0.001 0.000 0.242 146 D C 1.382 177.761 176.300 0.131 0.000 1.059 146 D CA -0.749 53.353 54.000 0.169 0.000 0.830 146 D CB 1.220 42.082 40.800 0.104 0.000 1.161 146 D HN 0.135 nan 8.370 nan 0.000 0.494 147 R N 2.238 122.620 120.500 -0.198 0.000 2.092 147 R HA -0.070 4.270 4.340 0.001 0.000 0.231 147 R C 1.160 177.504 176.300 0.072 0.000 1.119 147 R CA 0.825 56.661 56.100 -0.440 0.000 0.970 147 R CB -0.581 29.270 30.300 -0.748 0.000 0.864 147 R HN 0.322 nan 8.270 nan 0.000 0.440 148 V N 1.737 121.705 119.914 0.090 0.000 2.379 148 V HA -0.179 3.942 4.120 0.001 0.000 0.245 148 V C 2.518 178.737 176.094 0.209 0.000 1.044 148 V CA 1.286 63.687 62.300 0.167 0.000 1.036 148 V CB -0.351 31.518 31.823 0.077 0.000 0.664 148 V HN 0.268 nan 8.190 nan 0.000 0.453 149 I N 0.011 120.675 120.570 0.158 0.000 2.208 149 I HA -0.231 3.939 4.170 0.001 0.000 0.245 149 I C 2.697 178.931 176.117 0.194 0.000 1.097 149 I CA 1.836 63.230 61.300 0.158 0.000 1.363 149 I CB -1.241 36.830 38.000 0.118 0.000 1.051 149 I HN 0.344 nan 8.210 nan 0.000 0.413 150 S N 0.694 116.530 115.700 0.227 0.000 2.359 150 S HA -0.211 4.260 4.470 0.001 0.000 0.223 150 S C 2.032 176.760 174.600 0.213 0.000 1.039 150 S CA 1.638 59.976 58.200 0.230 0.000 1.042 150 S CB -0.319 63.107 63.200 0.377 0.000 0.915 150 S HN 0.291 nan 8.310 nan 0.000 0.439 151 F N 1.633 121.756 119.950 0.290 0.000 2.171 151 F HA 0.031 4.559 4.527 0.001 0.000 0.300 151 F C 2.358 178.285 175.800 0.212 0.000 1.090 151 F CA 1.177 59.358 58.000 0.302 0.000 1.293 151 F CB -0.255 38.935 39.000 0.316 0.000 1.013 151 F HN 0.162 nan 8.300 nan 0.000 0.486 152 K N -0.370 120.258 120.400 0.379 0.000 2.097 152 K HA -0.168 4.152 4.320 0.001 0.000 0.206 152 K C 2.144 178.906 176.600 0.270 0.000 1.049 152 K CA 1.893 58.392 56.287 0.353 0.000 0.933 152 K CB -0.599 32.124 32.500 0.373 0.000 0.717 152 K HN 0.396 nan 8.250 nan 0.000 0.442 153 T N -0.863 113.819 114.554 0.214 0.000 2.788 153 T HA -0.078 4.273 4.350 0.001 0.000 0.268 153 T C 2.119 176.982 174.700 0.272 0.000 1.044 153 T CA 1.078 63.284 62.100 0.177 0.000 1.139 153 T CB -0.230 68.647 68.868 0.014 0.000 0.867 153 T HN 0.159 nan 8.240 nan 0.000 0.454 154 A N 1.664 124.626 122.820 0.237 0.000 1.898 154 A HA 0.208 4.528 4.320 0.001 0.000 0.216 154 A C 2.457 180.267 177.584 0.375 0.000 1.181 154 A CA 1.296 53.519 52.037 0.310 0.000 0.620 154 A CB -0.884 18.315 19.000 0.330 0.000 0.819 154 A HN 0.532 nan 8.150 nan 0.000 0.442 155 L N -2.519 118.733 121.223 0.048 0.000 2.056 155 L HA -0.184 4.157 4.340 0.001 0.000 0.207 155 L C 2.492 178.976 176.870 -0.643 0.000 1.078 155 L CA 1.567 56.081 54.840 -0.542 0.000 0.749 155 L CB -0.542 40.879 42.059 -1.064 0.000 0.901 155 L HN 0.761 nan 8.230 nan 0.000 0.433 156 W N 0.680 121.592 121.300 -0.645 0.000 2.317 156 W HA -0.334 4.326 4.660 0.001 0.000 0.318 156 W C 2.465 178.966 176.519 -0.030 0.000 1.227 156 W CA 1.756 58.962 57.345 -0.232 0.000 1.269 156 W CB -0.529 28.976 29.460 0.075 0.000 1.155 156 W HN 0.090 nan 8.180 nan 0.000 0.484 157 F N 0.099 120.091 119.950 0.071 0.000 2.095 157 F HA -0.232 4.296 4.527 0.001 0.000 0.298 157 F C 2.345 178.031 175.800 -0.190 0.000 1.104 157 F CA 2.516 60.423 58.000 -0.154 0.000 1.232 157 F CB -1.066 38.025 39.000 0.150 0.000 0.987 157 F HN 0.094 nan 8.300 nan 0.000 0.475 158 W N 0.443 121.764 121.300 0.035 0.000 2.342 158 W HA -0.226 4.434 4.660 0.000 0.000 0.297 158 W C 1.530 177.961 176.519 -0.146 0.000 1.213 158 W CA 1.342 58.710 57.345 0.038 0.000 1.251 158 W CB -0.157 29.425 29.460 0.203 0.000 1.136 158 W HN 0.057 nan 8.180 nan 0.000 0.526 159 M N 0.035 119.559 119.600 -0.127 0.000 2.502 159 M HA 0.079 4.560 4.480 0.001 0.000 0.243 159 M C 0.055 176.170 176.300 -0.309 0.000 1.130 159 M CA 0.857 56.061 55.300 -0.160 0.000 1.055 159 M CB -0.810 31.735 32.600 -0.092 0.000 1.457 159 M HN -0.360 nan 8.290 nan 0.000 0.488 160 T N 3.135 117.343 114.554 -0.577 0.000 2.770 160 T HA 0.413 4.763 4.350 0.001 0.000 0.297 160 T C -2.429 171.920 174.700 -0.586 0.000 0.997 160 T CA -1.240 60.470 62.100 -0.650 0.000 0.949 160 T CB 1.528 69.693 68.868 -1.172 0.000 0.941 160 T HN 0.001 nan 8.240 nan 0.000 0.457 161 P HA 0.224 nan 4.420 nan 0.000 0.271 161 P C -0.637 176.468 177.300 -0.326 0.000 1.218 161 P CA -0.359 62.531 63.100 -0.350 0.000 0.780 161 P CB 0.494 32.066 31.700 -0.214 0.000 0.901 162 Q N 1.062 120.662 119.800 -0.332 0.000 3.021 162 Q HA 0.494 4.835 4.340 0.001 0.000 0.234 162 Q C -0.668 175.209 176.000 -0.205 0.000 0.930 162 Q CA -0.701 54.962 55.803 -0.233 0.000 0.714 162 Q CB 1.579 30.177 28.738 -0.233 0.000 1.325 162 Q HN 0.530 nan 8.270 nan 0.000 0.473 163 A N 3.134 125.869 122.820 -0.142 0.000 2.603 163 A HA 0.069 4.390 4.320 0.001 0.000 0.235 163 A C -1.123 176.408 177.584 -0.089 0.000 1.035 163 A CA -0.382 51.593 52.037 -0.103 0.000 0.755 163 A CB -0.106 18.863 19.000 -0.051 0.000 0.954 163 A HN 0.514 nan 8.150 nan 0.000 0.511 164 P HA 0.091 nan 4.420 nan 0.000 0.253 164 P C -0.275 176.929 177.300 -0.161 0.000 1.260 164 P CA 0.366 63.453 63.100 -0.022 0.000 0.800 164 P CB 0.063 31.819 31.700 0.094 0.000 1.162 165 K N 2.241 122.406 120.400 -0.390 0.000 2.234 165 K HA 0.299 4.620 4.320 0.001 0.000 0.282 165 K C -2.170 174.065 176.600 -0.608 0.000 1.039 165 K CA -1.956 53.836 56.287 -0.825 0.000 0.928 165 K CB 0.496 32.501 32.500 -0.824 0.000 1.039 165 K HN 0.122 nan 8.250 nan 0.000 0.470 166 P HA -0.015 nan 4.420 nan 0.000 0.275 166 P C -0.582 176.366 177.300 -0.587 0.000 1.266 166 P CA -0.563 62.204 63.100 -0.555 0.000 0.793 166 P CB 0.626 31.823 31.700 -0.840 0.000 1.074 167 S N -0.882 114.552 115.700 -0.443 0.000 2.576 167 S HA 0.060 4.531 4.470 0.001 0.000 0.276 167 S C 1.420 175.683 174.600 -0.561 0.000 1.339 167 S CA -0.508 57.405 58.200 -0.479 0.000 1.039 167 S CB -0.508 62.507 63.200 -0.310 0.000 0.902 167 S HN 0.518 nan 8.310 nan 0.000 0.516 168 C N 2.122 120.978 119.300 -0.740 0.000 2.403 168 C HA -0.128 4.332 4.460 0.001 0.000 0.277 168 C C 2.512 176.984 174.990 -0.862 0.000 1.248 168 C CA 1.277 59.684 59.018 -1.017 0.000 1.762 168 C CB -2.036 24.646 27.740 -1.763 0.000 2.014 168 C HN 1.077 nan 8.230 nan 0.000 0.486 169 H N 0.909 119.507 119.070 -0.785 0.000 2.289 169 H HA -0.174 4.383 4.556 0.001 0.000 0.296 169 H C 1.612 176.895 175.328 -0.076 0.000 1.091 169 H CA 2.252 58.187 56.048 -0.187 0.000 1.274 169 H CB -0.242 29.531 29.762 0.019 0.000 1.364 169 H HN 0.387 nan 8.280 nan 0.000 0.490 170 D N 0.032 120.334 120.400 -0.163 0.000 2.178 170 D HA -0.102 4.539 4.640 0.001 0.000 0.202 170 D C 2.505 178.784 176.300 -0.035 0.000 0.974 170 D CA 0.718 54.655 54.000 -0.105 0.000 0.841 170 D CB -0.136 40.665 40.800 0.002 0.000 0.953 170 D HN 0.222 nan 8.370 nan 0.000 0.478 171 V N 0.862 120.702 119.914 -0.123 0.000 2.237 171 V HA -0.208 3.913 4.120 0.001 0.000 0.245 171 V C 2.391 178.510 176.094 0.041 0.000 1.046 171 V CA 1.086 63.378 62.300 -0.013 0.000 1.007 171 V CB -0.317 31.357 31.823 -0.249 0.000 0.638 171 V HN 0.122 nan 8.190 nan 0.000 0.445 172 I N 0.942 121.503 120.570 -0.016 0.000 2.493 172 I HA -0.164 4.007 4.170 0.001 0.000 0.254 172 I C 2.377 178.540 176.117 0.076 0.000 1.160 172 I CA 1.973 63.334 61.300 0.101 0.000 1.445 172 I CB -0.292 37.855 38.000 0.245 0.000 1.086 172 I HN 0.548 nan 8.210 nan 0.000 0.433 173 T N -2.816 111.718 114.554 -0.032 0.000 3.100 173 T HA 0.286 4.637 4.350 0.001 0.000 0.253 173 T C 1.583 176.282 174.700 -0.002 0.000 1.118 173 T CA 0.353 62.419 62.100 -0.056 0.000 1.058 173 T CB -0.162 68.573 68.868 -0.222 0.000 0.953 173 T HN 0.519 nan 8.240 nan 0.000 0.515 174 G N 1.710 110.533 108.800 0.040 0.000 2.141 174 G HA2 -0.320 3.641 3.960 0.001 0.000 0.242 174 G HA3 -0.320 3.641 3.960 0.001 0.000 0.242 174 G C 0.757 175.689 174.900 0.052 0.000 0.982 174 G CA 0.430 45.567 45.100 0.062 0.000 0.662 174 G HN 0.623 nan 8.290 nan 0.000 0.527 175 R N -1.171 119.360 120.500 0.052 0.000 2.119 175 R HA 0.131 4.471 4.340 0.001 0.000 0.222 175 R C 1.293 177.659 176.300 0.111 0.000 1.088 175 R CA 0.677 56.811 56.100 0.057 0.000 0.984 175 R CB -0.062 30.262 30.300 0.040 0.000 0.884 175 R HN 0.460 nan 8.270 nan 0.000 0.447 176 W N 1.860 123.133 121.300 -0.045 0.000 2.266 176 W HA 0.200 4.861 4.660 0.001 0.000 0.317 176 W C -0.897 175.613 176.519 -0.015 0.000 1.310 176 W CA -0.386 56.938 57.345 -0.035 0.000 1.207 176 W CB 0.773 30.203 29.460 -0.050 0.000 1.199 176 W HN -0.027 nan 8.180 nan 0.000 0.544 177 Q N 8.237 127.647 119.800 -0.648 0.000 2.322 177 Q HA 0.447 4.787 4.340 0.001 0.000 0.265 177 Q C -2.227 173.037 176.000 -1.228 0.000 0.985 177 Q CA -2.448 52.905 55.803 -0.749 0.000 0.849 177 Q CB 1.614 30.140 28.738 -0.354 0.000 1.274 177 Q HN 0.230 nan 8.270 nan 0.000 0.449 178 P HA 0.033 nan 4.420 nan 0.000 0.269 178 P C -0.640 176.447 177.300 -0.355 0.000 1.209 178 P CA -0.083 62.465 63.100 -0.920 0.000 0.776 178 P CB 0.951 32.305 31.700 -0.578 0.000 0.876 179 S N 1.393 117.024 115.700 -0.115 0.000 2.634 179 S HA 0.355 4.826 4.470 0.001 0.000 0.261 179 S C 1.577 176.155 174.600 -0.036 0.000 1.271 179 S CA -0.006 58.170 58.200 -0.039 0.000 0.985 179 S CB 0.236 63.466 63.200 0.051 0.000 0.968 179 S HN 0.503 nan 8.310 nan 0.000 0.568 180 A N 0.870 123.676 122.820 -0.023 0.000 1.933 180 A HA 0.146 4.467 4.320 0.001 0.000 0.218 180 A C 2.381 179.960 177.584 -0.007 0.000 1.175 180 A CA 1.827 53.852 52.037 -0.020 0.000 0.628 180 A CB -1.708 17.283 19.000 -0.016 0.000 0.814 180 A HN 1.320 nan 8.150 nan 0.000 0.444 181 A N 0.014 122.840 122.820 0.011 0.000 1.930 181 A HA -0.152 4.169 4.320 0.001 0.000 0.217 181 A C 1.769 179.357 177.584 0.006 0.000 1.175 181 A CA 1.736 53.780 52.037 0.013 0.000 0.627 181 A CB -0.482 18.536 19.000 0.030 0.000 0.815 181 A HN 0.474 nan 8.150 nan 0.000 0.443 182 D N -0.100 120.322 120.400 0.036 0.000 2.097 182 D HA -0.135 4.505 4.640 0.001 0.000 0.195 182 D C 2.323 178.627 176.300 0.007 0.000 0.989 182 D CA 2.260 56.288 54.000 0.046 0.000 0.827 182 D CB -0.798 40.114 40.800 0.187 0.000 0.966 182 D HN 0.616 nan 8.370 nan 0.000 0.456 183 T N -0.885 113.661 114.554 -0.014 0.000 2.915 183 T HA 0.044 4.394 4.350 0.001 0.000 0.269 183 T C 2.071 176.761 174.700 -0.018 0.000 1.071 183 T CA 1.257 63.343 62.100 -0.024 0.000 1.132 183 T CB -0.202 68.641 68.868 -0.042 0.000 0.878 183 T HN 0.092 nan 8.240 nan 0.000 0.479 184 A N 1.726 124.536 122.820 -0.018 0.000 1.930 184 A HA 0.475 4.796 4.320 0.001 0.000 0.217 184 A C 2.641 180.213 177.584 -0.020 0.000 1.175 184 A CA 1.414 53.441 52.037 -0.016 0.000 0.627 184 A CB -1.124 17.867 19.000 -0.014 0.000 0.815 184 A HN 0.748 nan 8.150 nan 0.000 0.443 185 A N -1.861 120.940 122.820 -0.032 0.000 2.208 185 A HA 0.412 4.733 4.320 0.001 0.000 0.209 185 A C 1.758 179.313 177.584 -0.048 0.000 1.161 185 A CA 1.184 53.191 52.037 -0.050 0.000 0.782 185 A CB -0.872 18.075 19.000 -0.088 0.000 0.816 185 A HN 1.877 nan 8.150 nan 0.000 0.477 186 G N -0.479 108.304 108.800 -0.029 0.000 2.143 186 G HA2 -0.269 3.691 3.960 0.001 0.000 0.248 186 G HA3 -0.269 3.691 3.960 0.001 0.000 0.248 186 G C 0.231 175.125 174.900 -0.011 0.000 0.991 186 G CA 0.192 45.283 45.100 -0.014 0.000 0.689 186 G HN 0.572 nan 8.290 nan 0.000 0.522 187 R N 0.132 120.619 120.500 -0.021 0.000 2.612 187 R HA 0.465 4.806 4.340 0.001 0.000 0.273 187 R C 0.424 176.860 176.300 0.226 0.000 1.376 187 R CA -0.002 56.112 56.100 0.024 0.000 1.171 187 R CB 0.133 30.339 30.300 -0.156 0.000 1.151 187 R HN 0.348 nan 8.270 nan 0.000 0.560 188 L N 3.194 124.527 121.223 0.185 0.000 2.334 188 L HA 0.486 4.826 4.340 0.001 0.000 0.272 188 L C -2.084 174.971 176.870 0.308 0.000 1.020 188 L CA -2.737 52.218 54.840 0.191 0.000 0.812 188 L CB 1.624 43.736 42.059 0.087 0.000 1.264 188 L HN 0.158 nan 8.230 nan 0.000 0.439 189 P HA 0.188 nan 4.420 nan 0.000 0.262 189 P C -0.146 177.289 177.300 0.225 0.000 1.182 189 P CA 0.349 63.669 63.100 0.367 0.000 0.761 189 P CB 0.550 32.391 31.700 0.235 0.000 0.795 190 G N 1.832 110.753 108.800 0.201 0.000 2.359 190 G HA2 -0.063 3.898 3.960 0.001 0.000 0.293 190 G HA3 -0.063 3.898 3.960 0.001 0.000 0.293 190 G C -0.574 174.411 174.900 0.141 0.000 1.300 190 G CA -0.640 44.567 45.100 0.179 0.000 0.888 190 G HN 0.281 nan 8.290 nan 0.000 0.541 191 Y N 1.043 121.338 120.300 -0.009 0.000 2.274 191 Y HA 0.057 4.607 4.550 0.000 0.000 0.290 191 Y C 2.623 178.461 175.900 -0.102 0.000 1.145 191 Y CA 3.202 61.211 58.100 -0.152 0.000 1.203 191 Y CB -0.301 37.995 38.460 -0.274 0.000 0.984 191 Y HN 0.682 nan 8.280 nan 0.000 0.533 192 G N -0.793 108.020 108.800 0.021 0.000 2.440 192 G HA2 -0.261 3.700 3.960 0.001 0.000 0.218 192 G HA3 -0.261 3.700 3.960 0.001 0.000 0.218 192 G C 1.785 176.626 174.900 -0.099 0.000 1.154 192 G CA 1.311 46.366 45.100 -0.074 0.000 0.767 192 G HN 0.339 nan 8.290 nan 0.000 0.552 193 V N 0.928 120.811 119.914 -0.051 0.000 2.490 193 V HA -0.127 3.993 4.120 0.001 0.000 0.250 193 V C 2.773 178.811 176.094 -0.094 0.000 1.061 193 V CA 1.412 63.697 62.300 -0.025 0.000 1.064 193 V CB -0.258 31.553 31.823 -0.019 0.000 0.670 193 V HN 0.417 nan 8.190 nan 0.000 0.461 194 I N -0.392 120.046 120.570 -0.221 0.000 2.252 194 I HA -0.218 3.953 4.170 0.001 0.000 0.245 194 I C 2.511 178.477 176.117 -0.251 0.000 1.102 194 I CA 1.751 62.864 61.300 -0.311 0.000 1.385 194 I CB -0.653 37.112 38.000 -0.392 0.000 1.064 194 I HN 0.287 nan 8.210 nan 0.000 0.414 195 T N 0.572 114.938 114.554 -0.313 0.000 2.720 195 T HA -0.216 4.135 4.350 0.001 0.000 0.268 195 T C 1.837 176.501 174.700 -0.060 0.000 1.037 195 T CA 1.642 63.619 62.100 -0.206 0.000 1.144 195 T CB -0.408 68.323 68.868 -0.228 0.000 0.864 195 T HN 0.298 nan 8.240 nan 0.000 0.444 196 N N 1.113 119.802 118.700 -0.018 0.000 2.084 196 N HA -0.032 4.709 4.740 0.001 0.000 0.190 196 N C 1.830 177.447 175.510 0.179 0.000 1.030 196 N CA 1.145 54.257 53.050 0.103 0.000 0.849 196 N CB -0.394 38.169 38.487 0.127 0.000 1.012 196 N HN 0.413 nan 8.380 nan 0.000 0.423 197 I N 0.501 121.120 120.570 0.081 0.000 2.208 197 I HA -0.256 3.915 4.170 0.001 0.000 0.245 197 I C 2.088 178.282 176.117 0.128 0.000 1.097 197 I CA 0.900 62.167 61.300 -0.055 0.000 1.363 197 I CB -0.155 37.671 38.000 -0.290 0.000 1.051 197 I HN 0.112 nan 8.210 nan 0.000 0.413 198 I N 0.098 120.744 120.570 0.128 0.000 2.286 198 I HA -0.205 3.965 4.170 0.001 0.000 0.245 198 I C 1.105 177.284 176.117 0.104 0.000 1.104 198 I CA 1.337 62.720 61.300 0.138 0.000 1.397 198 I CB -0.019 38.000 38.000 0.032 0.000 1.072 198 I HN 0.273 nan 8.210 nan 0.000 0.417 199 N N -0.308 118.451 118.700 0.098 0.000 2.498 199 N HA 0.124 4.864 4.740 0.001 0.000 0.272 199 N C 0.738 176.317 175.510 0.115 0.000 1.534 199 N CA 0.312 53.434 53.050 0.121 0.000 0.873 199 N CB 0.377 38.928 38.487 0.107 0.000 1.415 199 N HN 0.091 nan 8.380 nan 0.000 0.496 200 G N -0.568 108.303 108.800 0.118 0.000 2.422 200 G HA2 -0.115 3.845 3.960 0.001 0.000 0.218 200 G HA3 -0.115 3.845 3.960 0.001 0.000 0.218 200 G C 1.387 176.345 174.900 0.096 0.000 1.140 200 G CA 0.842 46.002 45.100 0.101 0.000 0.775 200 G HN 0.365 nan 8.290 nan 0.000 0.545 201 G N 0.843 109.710 108.800 0.112 0.000 2.469 201 G HA2 -0.166 3.794 3.960 0.001 0.000 0.220 201 G HA3 -0.166 3.794 3.960 0.001 0.000 0.220 201 G C 1.692 176.652 174.900 0.100 0.000 1.136 201 G CA 0.788 45.948 45.100 0.099 0.000 0.759 201 G HN 0.446 nan 8.290 nan 0.000 0.562 202 L N -0.894 120.400 121.223 0.119 0.000 2.354 202 L HA 0.241 4.581 4.340 0.001 0.000 0.212 202 L C 2.443 179.371 176.870 0.098 0.000 1.091 202 L CA 0.538 55.446 54.840 0.114 0.000 0.828 202 L CB 0.126 42.270 42.059 0.141 0.000 0.973 202 L HN 0.216 nan 8.230 nan 0.000 0.461 203 E N -1.529 118.728 120.200 0.095 0.000 2.434 203 E HA 0.124 4.475 4.350 0.001 0.000 0.207 203 E C 0.116 176.776 176.600 0.100 0.000 0.929 203 E CA -0.134 56.322 56.400 0.094 0.000 1.001 203 E CB 0.844 30.592 29.700 0.081 0.000 1.016 203 E HN 0.320 nan 8.360 nan 0.000 0.502 204 c N 0.526 119.175 118.600 0.080 0.000 2.397 204 c HA 0.635 5.205 4.570 0.001 0.000 0.343 204 c C 1.402 175.530 174.090 0.064 0.000 1.188 204 c CA 0.003 56.374 56.329 0.070 0.000 1.992 204 c CB 0.694 43.221 42.510 0.028 0.000 2.358 204 c HN 0.671 nan 8.230 nan 0.000 0.518 205 G N 1.822 110.665 108.800 0.072 0.000 2.143 205 G HA2 -0.249 3.711 3.960 0.001 0.000 0.248 205 G HA3 -0.249 3.711 3.960 0.001 0.000 0.248 205 G C 0.161 175.095 174.900 0.056 0.000 0.991 205 G CA 0.562 45.693 45.100 0.052 0.000 0.689 205 G HN 0.846 nan 8.290 nan 0.000 0.522 206 K N -0.271 120.174 120.400 0.074 0.000 2.536 206 K HA 0.515 4.836 4.320 0.001 0.000 0.203 206 K C 1.272 177.886 176.600 0.024 0.000 1.063 206 K CA 0.244 56.558 56.287 0.046 0.000 1.063 206 K CB 1.113 33.639 32.500 0.044 0.000 0.843 206 K HN 1.491 nan 8.250 nan 0.000 0.521 207 G N 2.251 111.078 108.800 0.045 0.000 2.741 207 G HA2 -0.210 3.751 3.960 0.001 0.000 0.222 207 G HA3 -0.210 3.751 3.960 0.001 0.000 0.222 207 G C -2.656 172.064 174.900 -0.300 0.000 1.364 207 G CA -1.259 43.810 45.100 -0.052 0.000 0.866 207 G HN -0.036 nan 8.290 nan 0.000 0.555 208 P HA 0.177 nan 4.420 nan 0.000 0.264 208 P C -0.159 176.872 177.300 -0.448 0.000 1.179 208 P CA 0.429 62.903 63.100 -1.043 0.000 0.763 208 P CB 0.430 31.786 31.700 -0.574 0.000 0.806 209 N N 3.496 122.023 118.700 -0.288 0.000 2.455 209 N HA 0.203 4.944 4.740 0.001 0.000 0.285 209 N C -2.507 173.059 175.510 0.093 0.000 1.080 209 N CA -2.005 51.048 53.050 0.005 0.000 0.932 209 N CB 1.833 40.396 38.487 0.127 0.000 1.610 209 N HN -0.032 nan 8.380 nan 0.000 0.493 210 P HA 0.001 nan 4.420 nan 0.000 0.221 210 P C 0.793 178.179 177.300 0.144 0.000 1.150 210 P CA 1.113 64.279 63.100 0.110 0.000 0.800 210 P CB 0.643 32.398 31.700 0.091 0.000 0.787 211 Q N -0.612 119.266 119.800 0.130 0.000 2.083 211 Q HA -0.070 4.270 4.340 0.001 0.000 0.198 211 Q C 2.176 178.122 176.000 -0.090 0.000 0.969 211 Q CA 1.146 56.999 55.803 0.083 0.000 0.838 211 Q CB -1.517 27.296 28.738 0.125 0.000 0.900 211 Q HN 0.065 nan 8.270 nan 0.000 0.436 212 V N 0.729 120.670 119.914 0.046 0.000 2.343 212 V HA -0.270 3.850 4.120 0.001 0.000 0.247 212 V C 2.139 178.293 176.094 0.101 0.000 1.051 212 V CA 1.767 64.101 62.300 0.057 0.000 1.036 212 V CB -1.157 30.777 31.823 0.184 0.000 0.654 212 V HN 0.408 nan 8.190 nan 0.000 0.451 213 A N 0.023 122.958 122.820 0.192 0.000 1.933 213 A HA -0.297 4.024 4.320 0.001 0.000 0.218 213 A C 2.038 179.705 177.584 0.138 0.000 1.175 213 A CA 2.164 54.311 52.037 0.183 0.000 0.628 213 A CB -0.673 18.449 19.000 0.202 0.000 0.814 213 A HN 0.600 nan 8.150 nan 0.000 0.444 214 D N -0.796 119.714 120.400 0.182 0.000 2.117 214 D HA -0.138 4.502 4.640 0.001 0.000 0.197 214 D C 2.175 178.662 176.300 0.311 0.000 0.987 214 D CA 1.307 55.504 54.000 0.328 0.000 0.829 214 D CB -0.090 40.998 40.800 0.479 0.000 0.961 214 D HN 0.430 nan 8.370 nan 0.000 0.460 215 R N -0.154 120.435 120.500 0.148 0.000 2.091 215 R HA -0.093 4.247 4.340 0.001 0.000 0.238 215 R C 2.510 179.045 176.300 0.391 0.000 1.136 215 R CA 1.303 57.569 56.100 0.277 0.000 0.959 215 R CB -0.383 29.959 30.300 0.069 0.000 0.856 215 R HN 0.340 nan 8.270 nan 0.000 0.437 216 I N -0.062 120.653 120.570 0.241 0.000 2.315 216 I HA -0.169 4.001 4.170 0.001 0.000 0.248 216 I C 2.560 178.571 176.117 -0.178 0.000 1.117 216 I CA 1.377 62.737 61.300 0.100 0.000 1.404 216 I CB -0.639 37.409 38.000 0.080 0.000 1.071 216 I HN 0.322 nan 8.210 nan 0.000 0.419 217 G N 0.753 109.276 108.800 -0.461 0.000 2.440 217 G HA2 -0.248 3.713 3.960 0.001 0.000 0.218 217 G HA3 -0.248 3.713 3.960 0.001 0.000 0.218 217 G C 1.497 175.725 174.900 -1.120 0.000 1.154 217 G CA 0.590 44.904 45.100 -1.309 0.000 0.767 217 G HN 0.200 nan 8.290 nan 0.000 0.552 218 F N -0.131 119.454 119.950 -0.608 0.000 2.102 218 F HA 0.055 4.584 4.527 0.003 0.000 0.298 218 F C 2.263 177.711 175.800 -0.586 0.000 1.105 218 F CA 0.956 58.644 58.000 -0.520 0.000 1.239 218 F CB -0.698 38.174 39.000 -0.213 0.000 0.991 218 F HN 0.138 nan 8.300 nan 0.000 0.474 219 F N 1.255 121.043 119.950 -0.269 0.000 2.126 219 F HA -0.187 4.340 4.527 0.000 0.000 0.299 219 F C 2.433 178.066 175.800 -0.279 0.000 1.096 219 F CA 1.561 59.365 58.000 -0.327 0.000 1.255 219 F CB -0.657 37.822 39.000 -0.868 0.000 0.997 219 F HN -0.180 nan 8.300 nan 0.000 0.479 220 R N -0.278 119.995 120.500 -0.377 0.000 2.073 220 R HA -0.178 4.162 4.340 0.001 0.000 0.234 220 R C 2.471 178.607 176.300 -0.274 0.000 1.134 220 R CA 1.692 57.560 56.100 -0.386 0.000 0.952 220 R CB -0.481 29.638 30.300 -0.302 0.000 0.850 220 R HN 0.254 nan 8.270 nan 0.000 0.433 221 R N -0.103 120.237 120.500 -0.266 0.000 2.073 221 R HA -0.185 4.156 4.340 0.001 0.000 0.234 221 R C 1.791 178.124 176.300 0.054 0.000 1.134 221 R CA 1.649 57.676 56.100 -0.120 0.000 0.952 221 R CB -0.214 30.014 30.300 -0.121 0.000 0.850 221 R HN 0.208 nan 8.270 nan 0.000 0.433 222 Y N -0.041 120.265 120.300 0.009 0.000 2.242 222 Y HA -0.159 4.393 4.550 0.002 0.000 0.291 222 Y C 2.573 178.447 175.900 -0.044 0.000 1.137 222 Y CA 0.117 58.234 58.100 0.028 0.000 1.181 222 Y CB -1.060 37.470 38.460 0.117 0.000 0.989 222 Y HN 0.179 nan 8.280 nan 0.000 0.527 223 C N -0.186 119.093 119.300 -0.034 0.000 2.425 223 C HA -0.097 4.363 4.460 0.001 0.000 0.277 223 C C 3.047 177.990 174.990 -0.079 0.000 1.280 223 C CA 1.187 60.117 59.018 -0.146 0.000 1.744 223 C CB -1.548 25.936 27.740 -0.427 0.000 1.989 223 C HN 0.721 nan 8.230 nan 0.000 0.491 224 G N 0.583 109.341 108.800 -0.071 0.000 2.421 224 G HA2 -0.181 3.779 3.960 0.001 0.000 0.216 224 G HA3 -0.181 3.779 3.960 0.001 0.000 0.216 224 G C 1.461 176.363 174.900 0.003 0.000 1.171 224 G CA 0.848 45.925 45.100 -0.038 0.000 0.775 224 G HN 0.532 nan 8.290 nan 0.000 0.543 225 I N 0.164 120.760 120.570 0.043 0.000 2.226 225 I HA -0.100 4.070 4.170 0.001 0.000 0.245 225 I C 2.547 178.686 176.117 0.037 0.000 1.100 225 I CA 0.762 62.092 61.300 0.051 0.000 1.374 225 I CB -0.125 37.928 38.000 0.088 0.000 1.057 225 I HN 0.097 nan 8.210 nan 0.000 0.413 226 L N 0.291 121.540 121.223 0.043 0.000 2.478 226 L HA 0.085 4.425 4.340 0.001 0.000 0.223 226 L C 1.378 178.258 176.870 0.018 0.000 1.140 226 L CA 0.651 55.513 54.840 0.036 0.000 0.842 226 L CB -0.334 41.758 42.059 0.055 0.000 0.953 226 L HN 0.510 nan 8.230 nan 0.000 0.452 227 G N 0.733 109.535 108.800 0.003 0.000 2.182 227 G HA2 -0.204 3.756 3.960 0.001 0.000 0.248 227 G HA3 -0.204 3.756 3.960 0.001 0.000 0.248 227 G C -0.011 174.882 174.900 -0.012 0.000 1.042 227 G CA 0.199 45.296 45.100 -0.006 0.000 0.775 227 G HN 0.282 nan 8.290 nan 0.000 0.501 228 V N -2.487 117.411 119.914 -0.027 0.000 3.001 228 V HA 1.006 5.127 4.120 0.001 0.000 0.314 228 V C 0.869 176.920 176.094 -0.072 0.000 1.099 228 V CA -0.411 61.871 62.300 -0.030 0.000 0.989 228 V CB 1.732 33.552 31.823 -0.006 0.000 1.040 228 V HN 1.359 nan 8.190 nan 0.000 0.434 229 G N 1.002 109.769 108.800 -0.054 0.000 2.527 229 G HA2 0.413 4.374 3.960 0.001 0.000 0.248 229 G HA3 0.413 4.374 3.960 0.001 0.000 0.248 229 G C 0.904 175.733 174.900 -0.118 0.000 1.231 229 G CA 0.331 45.386 45.100 -0.075 0.000 0.838 229 G HN 1.464 nan 8.290 nan 0.000 0.570 230 T N -1.256 113.188 114.554 -0.183 0.000 3.067 230 T HA 0.392 4.743 4.350 0.001 0.000 0.261 230 T C 1.476 176.229 174.700 0.088 0.000 1.110 230 T CA 0.959 62.893 62.100 -0.276 0.000 1.113 230 T CB -0.431 68.203 68.868 -0.390 0.000 0.917 230 T HN 2.242 nan 8.240 nan 0.000 0.499 231 G N 1.240 110.080 108.800 0.066 0.000 2.782 231 G HA2 -0.153 3.807 3.960 0.001 0.000 0.228 231 G HA3 -0.153 3.807 3.960 0.001 0.000 0.228 231 G C -0.703 174.264 174.900 0.112 0.000 1.372 231 G CA -0.366 44.801 45.100 0.112 0.000 0.862 231 G HN 0.683 nan 8.290 nan 0.000 0.547 232 N N 0.297 119.061 118.700 0.107 0.000 2.776 232 N HA 0.573 5.313 4.740 0.001 0.000 0.319 232 N C 0.443 176.021 175.510 0.113 0.000 1.316 232 N CA -0.262 52.843 53.050 0.092 0.000 0.890 232 N CB 0.246 38.770 38.487 0.062 0.000 1.165 232 N HN 0.843 nan 8.380 nan 0.000 0.596 233 N N -0.003 118.746 118.700 0.081 0.000 2.738 233 N HA -0.161 4.579 4.740 0.001 0.000 0.249 233 N C -0.069 175.494 175.510 0.089 0.000 1.047 233 N CA 0.313 53.406 53.050 0.072 0.000 0.707 233 N CB -1.365 37.173 38.487 0.085 0.000 0.937 233 N HN 0.459 nan 8.380 nan 0.000 0.545 234 L N -0.721 120.556 121.223 0.089 0.000 2.240 234 L HA -0.062 4.279 4.340 0.001 0.000 0.211 234 L C 1.099 178.002 176.870 0.055 0.000 1.106 234 L CA 1.062 55.993 54.840 0.153 0.000 0.793 234 L CB -0.167 41.979 42.059 0.145 0.000 0.927 234 L HN 0.345 nan 8.230 nan 0.000 0.446 235 D N -1.695 118.624 120.400 -0.136 0.000 2.385 235 D HA 0.225 4.865 4.640 0.001 0.000 0.254 235 D C 0.305 176.412 176.300 -0.322 0.000 1.053 235 D CA -0.728 53.016 54.000 -0.426 0.000 0.992 235 D CB 1.338 41.507 40.800 -1.052 0.000 1.145 235 D HN 0.121 nan 8.370 nan 0.000 0.523 236 c N -0.723 117.666 118.600 -0.352 0.000 2.849 236 c HA 0.400 4.971 4.570 0.001 0.000 0.271 236 c C 0.920 174.995 174.090 -0.026 0.000 1.519 236 c CA -0.787 55.457 56.329 -0.143 0.000 1.783 236 c CB -1.927 40.533 42.510 -0.084 0.000 2.869 236 c HN 0.573 nan 8.230 nan 0.000 0.527 237 Y N 1.985 122.293 120.300 0.015 0.000 2.256 237 Y HA -0.039 4.512 4.550 0.002 0.000 0.288 237 Y C 2.081 177.984 175.900 0.005 0.000 1.155 237 Y CA 1.161 59.269 58.100 0.013 0.000 1.203 237 Y CB -0.601 37.870 38.460 0.019 0.000 0.980 237 Y HN 0.522 nan 8.280 nan 0.000 0.530 238 N N 0.034 118.816 118.700 0.136 0.000 2.204 238 N HA 0.046 4.787 4.740 0.001 0.000 0.219 238 N C -0.481 175.042 175.510 0.021 0.000 1.151 238 N CA 0.086 53.179 53.050 0.073 0.000 0.867 238 N CB 0.414 38.942 38.487 0.068 0.000 1.043 238 N HN 0.440 nan 8.380 nan 0.000 0.516 239 Q N 1.140 120.940 119.800 -0.000 0.000 2.274 239 Q HA 0.235 4.576 4.340 0.001 0.000 0.256 239 Q C 0.053 176.016 176.000 -0.062 0.000 0.927 239 Q CA -0.424 55.347 55.803 -0.053 0.000 0.939 239 Q CB 2.120 30.803 28.738 -0.090 0.000 1.201 239 Q HN 0.083 nan 8.270 nan 0.000 0.426 240 R N 3.692 124.144 120.500 -0.081 0.000 2.522 240 R HA 0.082 4.423 4.340 0.001 0.000 0.284 240 R C -2.274 173.947 176.300 -0.132 0.000 1.032 240 R CA -1.148 54.905 56.100 -0.079 0.000 1.049 240 R CB 0.207 30.463 30.300 -0.073 0.000 0.956 240 R HN 0.286 nan 8.270 nan 0.000 0.422 241 P HA -0.094 nan 4.420 nan 0.000 0.266 241 P C -0.596 176.670 177.300 -0.056 0.000 1.193 241 P CA 0.312 63.389 63.100 -0.039 0.000 0.770 241 P CB 0.274 31.993 31.700 0.031 0.000 0.836 242 F N 0.999 120.940 119.950 -0.015 0.000 2.586 242 F HA 0.188 4.715 4.527 0.001 0.000 0.344 242 F C 1.930 177.716 175.800 -0.023 0.000 1.188 242 F CA 1.055 59.041 58.000 -0.023 0.000 1.359 242 F CB -0.276 38.692 39.000 -0.054 0.000 1.129 242 F HN 0.299 nan 8.300 nan 0.000 0.609 243 G N 0.000 108.923 108.800 0.205 0.000 5.446 243 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 243 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 243 G CA 0.000 45.153 45.100 0.089 0.000 0.502 243 G HN 0.000 nan 8.290 nan 0.000 0.925