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 2vgr_1_C DATA FIRST_RESID 19 DATA SEQUENCE KSKTIWQNYI DALFETFPQL EISEVWAKWD GGNVTXXGGD AKLTANIRTG DATA SEQUENCE EHFLKAREAH IVDPNSDIYN TILYPKTGAD LPCFGMDLMK FSDKKVIIVF DATA SEQUENCE DFQHPREKYL FSVDGLPEDD GKYRFFEMGN HFSKNIFVRY CKPDEVDQYL DATA SEQUENCE DTFKLYLTKY KEMIDNNKPV GEDTTVYSDF DTYMTELDPV RGYMKNKFGE DATA SEQUENCE GRSEAFVNDF LFSYK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.191 19 K C 0.000 176.608 176.600 0.013 0.000 0.988 19 K CA 0.000 56.292 56.287 0.008 0.000 0.838 19 K CB 0.000 32.501 32.500 0.001 0.000 1.064 20 S N 0.245 115.957 115.700 0.020 0.000 1.616 20 S HA -0.174 4.300 4.470 0.006 0.000 0.237 20 S C -0.803 173.821 174.600 0.039 0.000 0.811 20 S CA 2.057 60.274 58.200 0.028 0.000 1.381 20 S CB -1.301 61.911 63.200 0.020 0.000 1.728 20 S HN 0.700 nan 8.310 nan 0.000 0.522 21 K N 2.131 122.550 120.400 0.032 0.000 2.182 21 K HA 0.646 4.970 4.320 0.006 0.000 0.262 21 K C -0.917 175.711 176.600 0.047 0.000 0.957 21 K CA -0.300 56.006 56.287 0.032 0.000 0.842 21 K CB 1.557 34.062 32.500 0.008 0.000 1.099 21 K HN 0.330 nan 8.250 nan 0.000 0.438 22 T N 1.664 116.258 114.554 0.066 0.000 2.829 22 T HA 0.298 4.651 4.350 0.006 0.000 0.280 22 T C 1.377 176.045 174.700 -0.053 0.000 0.999 22 T CA -0.955 61.194 62.100 0.083 0.000 0.983 22 T CB 1.046 70.054 68.868 0.234 0.000 0.968 22 T HN 0.712 nan 8.240 nan 0.000 0.446 23 I N -2.033 118.390 120.570 -0.245 0.000 3.176 23 I HA 0.150 4.324 4.170 0.006 0.000 0.275 23 I C 0.893 176.743 176.117 -0.445 0.000 1.298 23 I CA 0.576 61.611 61.300 -0.442 0.000 1.445 23 I CB -0.229 37.349 38.000 -0.703 0.000 1.075 23 I HN 0.595 nan 8.210 nan 0.000 0.482 24 W N 0.531 121.809 121.300 -0.037 0.000 3.114 24 W HA 0.184 4.846 4.660 0.005 0.000 0.279 24 W C 2.343 178.799 176.519 -0.105 0.000 1.277 24 W CA -0.446 56.825 57.345 -0.123 0.000 1.630 24 W CB 0.036 29.310 29.460 -0.311 0.000 1.087 24 W HN 0.110 nan 8.180 nan 0.000 0.637 25 Q N 1.374 121.235 119.800 0.103 0.000 2.217 25 Q HA -0.233 4.111 4.340 0.006 0.000 0.209 25 Q C 1.602 177.640 176.000 0.064 0.000 0.988 25 Q CA 1.801 57.640 55.803 0.060 0.000 0.878 25 Q CB -0.407 28.364 28.738 0.055 0.000 0.909 25 Q HN 0.172 nan 8.270 nan 0.000 0.424 26 N N -1.416 117.331 118.700 0.079 0.000 2.300 26 N HA -0.094 4.649 4.740 0.006 0.000 0.179 26 N C 1.288 176.789 175.510 -0.015 0.000 1.016 26 N CA 1.037 54.100 53.050 0.021 0.000 0.876 26 N CB -0.260 38.211 38.487 -0.027 0.000 0.979 26 N HN 0.412 nan 8.380 nan 0.000 0.432 27 Y N 1.423 121.690 120.300 -0.055 0.000 2.163 27 Y HA -0.009 4.545 4.550 0.007 0.000 0.288 27 Y C 2.302 178.143 175.900 -0.099 0.000 1.136 27 Y CA 0.772 58.756 58.100 -0.194 0.000 1.147 27 Y CB -0.336 37.830 38.460 -0.489 0.000 0.987 27 Y HN -0.043 nan 8.280 nan 0.000 0.509 28 I N -0.066 120.482 120.570 -0.037 0.000 2.208 28 I HA -0.324 3.850 4.170 0.006 0.000 0.245 28 I C 1.738 177.936 176.117 0.136 0.000 1.097 28 I CA 1.498 62.756 61.300 -0.069 0.000 1.363 28 I CB -0.379 37.522 38.000 -0.165 0.000 1.051 28 I HN 0.225 nan 8.210 nan 0.000 0.413 29 D N 0.985 121.461 120.400 0.126 0.000 2.178 29 D HA -0.102 4.542 4.640 0.006 0.000 0.202 29 D C 2.279 178.643 176.300 0.107 0.000 0.974 29 D CA 1.462 55.548 54.000 0.145 0.000 0.841 29 D CB -0.124 40.727 40.800 0.085 0.000 0.953 29 D HN 0.362 nan 8.370 nan 0.000 0.478 30 A N 0.708 123.578 122.820 0.083 0.000 1.930 30 A HA -0.113 4.211 4.320 0.006 0.000 0.217 30 A C 2.144 179.713 177.584 -0.026 0.000 1.175 30 A CA 0.802 52.862 52.037 0.040 0.000 0.627 30 A CB -0.567 18.486 19.000 0.089 0.000 0.815 30 A HN 0.235 nan 8.150 nan 0.000 0.443 31 L N -1.472 119.761 121.223 0.016 0.000 1.994 31 L HA -0.043 4.301 4.340 0.006 0.000 0.208 31 L C 1.978 178.709 176.870 -0.232 0.000 1.071 31 L CA 2.078 56.821 54.840 -0.161 0.000 0.745 31 L CB -0.643 41.273 42.059 -0.238 0.000 0.892 31 L HN 0.318 nan 8.230 nan 0.000 0.431 32 F N -0.044 119.962 119.950 0.094 0.000 2.661 32 F HA 0.028 4.559 4.527 0.007 0.000 0.298 32 F C 2.298 178.111 175.800 0.021 0.000 1.137 32 F CA 0.594 58.640 58.000 0.077 0.000 1.454 32 F CB -0.592 38.456 39.000 0.081 0.000 1.103 32 F HN 0.219 nan 8.300 nan 0.000 0.577 33 E N -0.347 119.922 120.200 0.114 0.000 2.107 33 E HA -0.121 4.233 4.350 0.006 0.000 0.191 33 E C 2.049 178.600 176.600 -0.083 0.000 0.982 33 E CA 1.634 58.047 56.400 0.022 0.000 0.809 33 E CB -0.224 29.468 29.700 -0.013 0.000 0.756 33 E HN 0.260 nan 8.360 nan 0.000 0.459 34 T N 0.477 114.896 114.554 -0.225 0.000 2.777 34 T HA -0.074 4.279 4.350 0.006 0.000 0.266 34 T C 0.280 174.626 174.700 -0.589 0.000 1.040 34 T CA 0.932 62.719 62.100 -0.523 0.000 1.141 34 T CB -0.052 68.308 68.868 -0.847 0.000 0.868 34 T HN -0.013 nan 8.240 nan 0.000 0.444 35 F N 1.718 121.689 119.950 0.035 0.000 2.449 35 F HA 0.353 4.884 4.527 0.007 0.000 0.344 35 F C -1.979 173.916 175.800 0.159 0.000 1.180 35 F CA -3.152 54.899 58.000 0.086 0.000 1.209 35 F CB 1.338 40.334 39.000 -0.007 0.000 1.440 35 F HN -0.002 nan 8.300 nan 0.000 0.526 36 P HA -0.111 nan 4.420 nan 0.000 0.245 36 P C 1.125 178.531 177.300 0.177 0.000 1.212 36 P CA 0.656 63.879 63.100 0.205 0.000 0.774 36 P CB 0.243 32.017 31.700 0.124 0.000 0.999 37 Q N -0.053 119.875 119.800 0.212 0.000 2.297 37 Q HA -0.035 4.309 4.340 0.006 0.000 0.204 37 Q C 0.768 176.856 176.000 0.147 0.000 0.962 37 Q CA 0.652 56.554 55.803 0.164 0.000 0.879 37 Q CB -0.816 28.033 28.738 0.185 0.000 0.947 37 Q HN 0.327 nan 8.270 nan 0.000 0.462 38 L N 2.953 124.291 121.223 0.191 0.000 2.462 38 L HA 0.218 4.562 4.340 0.006 0.000 0.283 38 L C -0.109 176.821 176.870 0.101 0.000 1.166 38 L CA 0.201 55.139 54.840 0.163 0.000 0.964 38 L CB 0.132 42.325 42.059 0.223 0.000 1.294 38 L HN 0.130 nan 8.230 nan 0.000 0.449 39 E N 2.925 123.150 120.200 0.042 0.000 2.256 39 E HA 0.447 4.801 4.350 0.006 0.000 0.267 39 E C -0.480 176.119 176.600 -0.002 0.000 0.892 39 E CA -1.011 55.375 56.400 -0.024 0.000 0.775 39 E CB 2.789 32.481 29.700 -0.012 0.000 1.207 39 E HN 0.378 nan 8.360 nan 0.000 0.420 40 I N 2.396 122.950 120.570 -0.027 0.000 2.662 40 I HA -0.131 4.043 4.170 0.006 0.000 0.285 40 I C 1.246 177.380 176.117 0.028 0.000 1.161 40 I CA 0.698 62.005 61.300 0.012 0.000 1.415 40 I CB 0.327 38.329 38.000 0.004 0.000 1.385 40 I HN 0.583 nan 8.210 nan 0.000 0.552 41 S N 3.847 119.577 115.700 0.050 0.000 2.520 41 S HA 0.174 4.648 4.470 0.006 0.000 0.219 41 S C 0.308 174.946 174.600 0.062 0.000 1.028 41 S CA -0.373 57.857 58.200 0.051 0.000 0.921 41 S CB 0.406 63.640 63.200 0.055 0.000 0.844 41 S HN 0.749 nan 8.310 nan 0.000 0.495 42 E N 0.608 120.857 120.200 0.082 0.000 2.343 42 E HA 0.346 4.699 4.350 0.006 0.000 0.288 42 E C -1.783 174.887 176.600 0.117 0.000 0.907 42 E CA -0.678 55.783 56.400 0.101 0.000 0.792 42 E CB 2.408 32.193 29.700 0.142 0.000 1.275 42 E HN 0.100 nan 8.360 nan 0.000 0.402 43 V N 6.977 126.936 119.914 0.074 0.000 2.356 43 V HA 0.168 4.292 4.120 0.006 0.000 0.258 43 V C 0.387 176.508 176.094 0.045 0.000 1.065 43 V CA -0.094 62.238 62.300 0.053 0.000 0.935 43 V CB 0.214 32.041 31.823 0.006 0.000 1.061 43 V HN 0.934 nan 8.190 nan 0.000 0.484 44 W N 5.832 127.066 121.300 -0.111 0.000 2.379 44 W HA 0.308 4.972 4.660 0.006 0.000 0.307 44 W C 0.844 177.203 176.519 -0.266 0.000 1.200 44 W CA 1.303 58.559 57.345 -0.149 0.000 1.297 44 W CB 0.213 29.589 29.460 -0.140 0.000 1.140 44 W HN 0.722 nan 8.180 nan 0.000 0.507 45 A N 0.321 122.944 122.820 -0.328 0.000 2.539 45 A HA 0.697 5.021 4.320 0.006 0.000 0.296 45 A C -1.361 175.903 177.584 -0.534 0.000 1.073 45 A CA -0.811 50.807 52.037 -0.698 0.000 0.700 45 A CB 1.585 19.697 19.000 -1.481 0.000 1.296 45 A HN 0.031 nan 8.150 nan 0.000 0.405 46 K N 1.254 121.407 120.400 -0.412 0.000 2.601 46 K HA 0.440 4.763 4.320 0.006 0.000 0.249 46 K C -2.072 174.575 176.600 0.077 0.000 0.966 46 K CA -0.264 55.902 56.287 -0.202 0.000 0.827 46 K CB 1.495 33.955 32.500 -0.067 0.000 1.178 46 K HN 0.644 nan 8.250 nan 0.000 0.437 47 W N 1.605 122.870 121.300 -0.058 0.000 2.819 47 W HA 0.361 5.024 4.660 0.007 0.000 0.337 47 W C -0.496 176.123 176.519 0.167 0.000 1.077 47 W CA -0.929 56.427 57.345 0.019 0.000 1.226 47 W CB 1.499 30.914 29.460 -0.075 0.000 1.419 47 W HN 0.431 nan 8.180 nan 0.000 0.502 48 D N 0.211 120.835 120.400 0.374 0.000 2.217 48 D HA 0.731 5.374 4.640 0.006 0.000 0.248 48 D C 0.493 176.899 176.300 0.177 0.000 1.008 48 D CA -0.053 54.090 54.000 0.238 0.000 0.914 48 D CB 2.180 43.042 40.800 0.103 0.000 1.182 48 D HN 0.464 nan 8.370 nan 0.000 0.451 49 G N -1.440 107.326 108.800 -0.058 0.000 2.494 49 G HA2 0.601 4.565 3.960 0.006 0.000 0.308 49 G HA3 0.601 4.565 3.960 0.006 0.000 0.308 49 G C 0.107 174.791 174.900 -0.360 0.000 1.263 49 G CA 0.398 45.279 45.100 -0.364 0.000 0.840 49 G HN 0.823 nan 8.290 nan 0.000 0.479 50 G N -0.089 108.434 108.800 -0.462 0.000 2.552 50 G HA2 -0.158 3.806 3.960 0.006 0.000 0.265 50 G HA3 -0.158 3.806 3.960 0.006 0.000 0.265 50 G C 0.009 174.796 174.900 -0.189 0.000 1.234 50 G CA 0.227 45.140 45.100 -0.312 0.000 0.944 50 G HN 1.307 nan 8.290 nan 0.000 0.568 51 N N -0.244 118.376 118.700 -0.133 0.000 2.482 51 N HA 0.372 5.116 4.740 0.006 0.000 0.260 51 N C 0.206 175.670 175.510 -0.075 0.000 1.236 51 N CA 0.049 53.045 53.050 -0.091 0.000 0.938 51 N CB 1.265 39.712 38.487 -0.066 0.000 1.128 51 N HN 0.584 nan 8.380 nan 0.000 0.448 52 V N 0.284 120.162 119.914 -0.060 0.000 2.472 52 V HA 0.365 4.489 4.120 0.006 0.000 0.290 52 V C 0.871 176.944 176.094 -0.035 0.000 1.037 52 V CA -0.507 61.764 62.300 -0.048 0.000 0.908 52 V CB 1.460 33.256 31.823 -0.045 0.000 0.985 52 V HN 0.796 nan 8.190 nan 0.000 0.454 57 G N -0.013 108.767 108.800 -0.033 0.000 2.980 57 G HA2 0.253 4.217 3.960 0.006 0.000 0.255 57 G HA3 0.253 4.217 3.960 0.006 0.000 0.255 57 G C 0.378 175.258 174.900 -0.032 0.000 1.020 57 G CA 0.936 46.012 45.100 -0.040 0.000 1.230 57 G HN 1.537 nan 8.290 nan 0.000 0.580 58 D N -0.217 120.154 120.400 -0.048 0.000 2.277 58 D HA 0.337 4.981 4.640 0.006 0.000 0.208 58 D C 1.371 177.657 176.300 -0.024 0.000 0.962 58 D CA 1.175 55.157 54.000 -0.030 0.000 0.865 58 D CB 0.049 40.831 40.800 -0.031 0.000 0.939 58 D HN 1.264 nan 8.370 nan 0.000 0.510 59 A N -0.013 122.768 122.820 -0.066 0.000 2.301 59 A HA 0.591 4.915 4.320 0.006 0.000 0.312 59 A C -0.131 177.493 177.584 0.066 0.000 1.182 59 A CA -0.626 51.384 52.037 -0.044 0.000 0.826 59 A CB 0.731 19.598 19.000 -0.222 0.000 1.134 59 A HN 0.090 nan 8.150 nan 0.000 0.501 60 K N 1.132 121.644 120.400 0.186 0.000 2.469 60 K HA 0.621 4.945 4.320 0.006 0.000 0.254 60 K C -1.773 174.971 176.600 0.240 0.000 0.939 60 K CA -0.710 55.722 56.287 0.242 0.000 0.812 60 K CB 2.503 35.064 32.500 0.103 0.000 1.301 60 K HN 0.505 nan 8.250 nan 0.000 0.433 61 L N 0.717 122.023 121.223 0.139 0.000 2.385 61 L HA 0.466 4.810 4.340 0.006 0.000 0.273 61 L C -1.205 175.546 176.870 -0.198 0.000 0.990 61 L CA 0.157 54.916 54.840 -0.136 0.000 0.821 61 L CB 2.265 43.990 42.059 -0.556 0.000 1.279 61 L HN 0.587 nan 8.230 nan 0.000 0.412 62 T N 4.500 118.973 114.554 -0.134 0.000 2.771 62 T HA 0.805 5.159 4.350 0.006 0.000 0.281 62 T C -0.454 174.147 174.700 -0.166 0.000 0.982 62 T CA -0.267 61.760 62.100 -0.121 0.000 0.978 62 T CB 1.349 70.232 68.868 0.025 0.000 0.930 62 T HN 0.792 nan 8.240 nan 0.000 0.447 63 A N 4.359 126.998 122.820 -0.301 0.000 2.311 63 A HA 0.702 5.026 4.320 0.006 0.000 0.306 63 A C -0.392 177.102 177.584 -0.150 0.000 1.189 63 A CA -0.927 50.840 52.037 -0.450 0.000 0.791 63 A CB 0.590 18.851 19.000 -1.233 0.000 1.172 63 A HN 0.717 nan 8.150 nan 0.000 0.481 64 N N 1.651 120.436 118.700 0.141 0.000 2.370 64 N HA 0.563 5.307 4.740 0.006 0.000 0.303 64 N C -1.024 174.696 175.510 0.349 0.000 1.103 64 N CA -0.291 52.889 53.050 0.217 0.000 0.848 64 N CB 1.946 40.522 38.487 0.147 0.000 1.235 64 N HN 0.566 nan 8.380 nan 0.000 0.496 65 I N 1.711 122.440 120.570 0.264 0.000 2.339 65 I HA 0.373 4.547 4.170 0.006 0.000 0.290 65 I C 0.326 176.504 176.117 0.101 0.000 0.994 65 I CA -0.511 60.876 61.300 0.144 0.000 1.191 65 I CB 1.139 39.209 38.000 0.116 0.000 1.343 65 I HN 0.182 nan 8.210 nan 0.000 0.458 66 R N 3.473 124.020 120.500 0.078 0.000 2.732 66 R HA 0.766 5.110 4.340 0.006 0.000 0.278 66 R C -0.425 175.915 176.300 0.066 0.000 0.976 66 R CA -0.627 55.519 56.100 0.076 0.000 0.963 66 R CB 2.360 32.728 30.300 0.112 0.000 1.150 66 R HN 0.738 nan 8.270 nan 0.000 0.478 67 T N -1.904 112.693 114.554 0.071 0.000 2.838 67 T HA 0.910 5.264 4.350 0.006 0.000 0.292 67 T C -0.051 174.708 174.700 0.099 0.000 1.113 67 T CA -0.566 61.588 62.100 0.090 0.000 1.008 67 T CB 2.353 71.270 68.868 0.082 0.000 1.259 67 T HN 0.811 nan 8.240 nan 0.000 0.520 68 G N -0.274 108.603 108.800 0.128 0.000 2.356 68 G HA2 0.341 4.304 3.960 0.006 0.000 0.300 68 G HA3 0.341 4.304 3.960 0.006 0.000 0.300 68 G C -1.277 173.707 174.900 0.141 0.000 1.331 68 G CA -0.746 44.425 45.100 0.119 0.000 0.905 68 G HN 1.024 nan 8.290 nan 0.000 0.587 69 E N 0.278 120.509 120.200 0.052 0.000 2.694 69 E HA 0.180 4.534 4.350 0.006 0.000 0.250 69 E C 0.733 177.251 176.600 -0.137 0.000 0.963 69 E CA 0.948 57.258 56.400 -0.149 0.000 0.949 69 E CB -0.074 29.466 29.700 -0.267 0.000 0.911 69 E HN 0.755 nan 8.360 nan 0.000 0.500 70 H N 1.188 120.261 119.070 0.005 0.000 3.628 70 H HA -0.180 4.379 4.556 0.006 0.000 0.173 70 H C -0.938 174.124 175.328 -0.444 0.000 0.941 70 H CA 1.236 57.143 56.048 -0.234 0.000 1.224 70 H CB -1.957 27.582 29.762 -0.372 0.000 0.992 70 H HN 0.400 nan 8.280 nan 0.000 0.383 71 F N 0.287 120.270 119.950 0.055 0.000 2.520 71 F HA 0.339 4.869 4.527 0.005 0.000 0.322 71 F C 1.576 177.416 175.800 0.068 0.000 1.103 71 F CA -0.694 57.335 58.000 0.049 0.000 0.926 71 F CB 1.365 40.370 39.000 0.010 0.000 1.154 71 F HN -0.172 nan 8.300 nan 0.000 0.453 72 L N 1.556 122.947 121.223 0.280 0.000 1.988 72 L HA -0.054 4.289 4.340 0.006 0.000 0.207 72 L C 0.575 177.570 176.870 0.209 0.000 1.071 72 L CA 1.462 56.435 54.840 0.220 0.000 0.744 72 L CB -0.059 42.143 42.059 0.239 0.000 0.893 72 L HN 0.632 nan 8.230 nan 0.000 0.433 73 K N -1.260 119.280 120.400 0.234 0.000 2.587 73 K HA 0.531 4.855 4.320 0.006 0.000 0.276 73 K C -1.771 174.909 176.600 0.134 0.000 0.956 73 K CA -0.695 55.668 56.287 0.126 0.000 0.857 73 K CB 1.782 34.277 32.500 -0.008 0.000 1.431 73 K HN -0.136 nan 8.250 nan 0.000 0.420 74 A N 2.477 125.314 122.820 0.029 0.000 2.287 74 A HA 0.603 4.927 4.320 0.006 0.000 0.317 74 A C -0.783 176.779 177.584 -0.036 0.000 1.220 74 A CA -0.882 51.143 52.037 -0.020 0.000 0.835 74 A CB 0.500 19.449 19.000 -0.085 0.000 1.180 74 A HN 0.769 nan 8.150 nan 0.000 0.500 75 R N 1.828 122.261 120.500 -0.112 0.000 2.295 75 R HA 0.599 4.942 4.340 0.006 0.000 0.324 75 R C -0.627 175.550 176.300 -0.205 0.000 0.968 75 R CA -0.342 55.585 56.100 -0.287 0.000 0.837 75 R CB 1.088 30.947 30.300 -0.736 0.000 1.133 75 R HN 0.615 nan 8.270 nan 0.000 0.450 76 E N 3.283 123.505 120.200 0.037 0.000 2.186 76 E HA 0.512 4.865 4.350 0.006 0.000 0.255 76 E C -1.350 175.334 176.600 0.140 0.000 0.881 76 E CA -0.926 55.478 56.400 0.006 0.000 0.752 76 E CB 1.426 31.201 29.700 0.125 0.000 1.176 76 E HN 0.822 nan 8.360 nan 0.000 0.421 77 A N 4.840 127.663 122.820 0.005 0.000 2.304 77 A HA 0.398 4.721 4.320 0.006 0.000 0.323 77 A C -1.286 176.321 177.584 0.038 0.000 1.195 77 A CA -0.546 51.570 52.037 0.131 0.000 0.826 77 A CB 0.679 19.883 19.000 0.341 0.000 1.184 77 A HN 0.836 nan 8.150 nan 0.000 0.496 78 H N 2.570 121.641 119.070 0.001 0.000 3.078 78 H HA 0.504 5.063 4.556 0.006 0.000 0.319 78 H C -1.592 173.789 175.328 0.087 0.000 0.995 78 H CA -0.571 55.530 56.048 0.087 0.000 1.417 78 H CB 0.741 30.634 29.762 0.217 0.000 1.598 78 H HN 0.588 nan 8.280 nan 0.000 0.515 79 I N 6.409 127.092 120.570 0.189 0.000 2.339 79 I HA 0.243 4.417 4.170 0.006 0.000 0.290 79 I C -0.337 175.841 176.117 0.102 0.000 0.994 79 I CA -0.947 60.430 61.300 0.128 0.000 1.191 79 I CB 1.609 39.739 38.000 0.216 0.000 1.343 79 I HN 0.251 nan 8.210 nan 0.000 0.458 80 V N 2.774 122.709 119.914 0.035 0.000 2.656 80 V HA 0.841 4.965 4.120 0.006 0.000 0.307 80 V C -1.281 174.866 176.094 0.087 0.000 1.051 80 V CA -0.415 61.913 62.300 0.046 0.000 0.893 80 V CB 1.979 33.770 31.823 -0.053 0.000 0.999 80 V HN 0.782 nan 8.190 nan 0.000 0.426 81 D N 2.765 123.225 120.400 0.100 0.000 2.570 81 D HA 0.578 5.221 4.640 0.006 0.000 0.244 81 D C -2.454 173.882 176.300 0.060 0.000 1.178 81 D CA -1.883 52.160 54.000 0.072 0.000 0.881 81 D CB 1.551 42.396 40.800 0.076 0.000 1.453 81 D HN 0.256 nan 8.370 nan 0.000 0.447 82 P HA -0.224 nan 4.420 nan 0.000 0.222 82 P C 0.616 177.941 177.300 0.042 0.000 1.157 82 P CA 2.060 65.178 63.100 0.030 0.000 0.905 82 P CB 0.051 31.762 31.700 0.019 0.000 0.792 83 N N -1.931 116.806 118.700 0.062 0.000 2.333 83 N HA -0.005 4.739 4.740 0.006 0.000 0.178 83 N C 0.318 175.885 175.510 0.094 0.000 1.018 83 N CA 0.605 53.700 53.050 0.074 0.000 0.882 83 N CB 0.112 38.652 38.487 0.088 0.000 0.984 83 N HN 0.232 nan 8.380 nan 0.000 0.434 84 S N -1.256 114.518 115.700 0.122 0.000 2.627 84 S HA 0.494 4.968 4.470 0.006 0.000 0.283 84 S C -1.755 172.935 174.600 0.149 0.000 1.127 84 S CA -0.984 57.304 58.200 0.148 0.000 0.863 84 S CB 2.831 66.172 63.200 0.235 0.000 1.121 84 S HN -0.062 nan 8.310 nan 0.000 0.479 85 D N 0.491 120.995 120.400 0.173 0.000 2.365 85 D HA 0.411 5.055 4.640 0.006 0.000 0.235 85 D C -1.587 174.960 176.300 0.411 0.000 1.368 85 D CA -0.145 54.031 54.000 0.293 0.000 1.001 85 D CB 0.778 41.735 40.800 0.261 0.000 1.364 85 D HN 0.634 nan 8.370 nan 0.000 0.577 86 I N 3.522 124.294 120.570 0.336 0.000 2.389 86 I HA 0.313 4.487 4.170 0.006 0.000 0.288 86 I C -1.042 175.209 176.117 0.225 0.000 0.999 86 I CA -1.007 60.393 61.300 0.167 0.000 1.129 86 I CB 1.761 39.810 38.000 0.082 0.000 1.288 86 I HN 0.263 nan 8.210 nan 0.000 0.444 87 Y N 7.259 127.392 120.300 -0.278 0.000 2.338 87 Y HA 0.482 5.036 4.550 0.006 0.000 0.328 87 Y C -0.722 174.994 175.900 -0.306 0.000 0.965 87 Y CA -0.593 57.298 58.100 -0.348 0.000 1.208 87 Y CB 0.990 39.055 38.460 -0.658 0.000 1.132 87 Y HN 0.518 nan 8.280 nan 0.000 0.469 88 N N 4.472 122.859 118.700 -0.521 0.000 2.504 88 N HA 0.391 5.135 4.740 0.006 0.000 0.280 88 N C -1.865 173.391 175.510 -0.422 0.000 1.052 88 N CA -0.130 52.718 53.050 -0.337 0.000 0.887 88 N CB 1.704 40.114 38.487 -0.128 0.000 1.323 88 N HN 0.642 nan 8.380 nan 0.000 0.509 89 T N 4.044 118.374 114.554 -0.373 0.000 2.971 89 T HA 0.552 4.906 4.350 0.006 0.000 0.304 89 T C -0.356 174.217 174.700 -0.213 0.000 1.038 89 T CA -0.382 61.530 62.100 -0.313 0.000 1.007 89 T CB 0.953 69.638 68.868 -0.306 0.000 1.055 89 T HN 0.331 nan 8.240 nan 0.000 0.451 90 I N 3.733 124.174 120.570 -0.215 0.000 2.498 90 I HA 0.396 4.570 4.170 0.006 0.000 0.290 90 I C -1.124 174.862 176.117 -0.218 0.000 1.032 90 I CA -1.188 59.958 61.300 -0.257 0.000 1.073 90 I CB 1.889 39.679 38.000 -0.349 0.000 1.251 90 I HN 0.227 nan 8.210 nan 0.000 0.426 91 L N 6.584 127.698 121.223 -0.183 0.000 2.264 91 L HA 0.373 4.716 4.340 0.006 0.000 0.289 91 L C -0.736 176.115 176.870 -0.032 0.000 1.044 91 L CA -0.533 54.269 54.840 -0.064 0.000 0.807 91 L CB -0.079 41.947 42.059 -0.056 0.000 1.192 91 L HN 0.434 nan 8.230 nan 0.000 0.425 92 Y N 4.885 125.221 120.300 0.060 0.000 2.434 92 Y HA 0.370 4.924 4.550 0.007 0.000 0.341 92 Y C -1.830 174.158 175.900 0.147 0.000 0.965 92 Y CA -1.970 56.061 58.100 -0.115 0.000 1.205 92 Y CB 1.204 39.502 38.460 -0.269 0.000 1.121 92 Y HN 0.466 nan 8.280 nan 0.000 0.507 93 P HA 0.132 nan 4.420 nan 0.000 0.278 93 P C -0.604 176.774 177.300 0.129 0.000 1.266 93 P CA -0.734 62.375 63.100 0.015 0.000 0.807 93 P CB 1.286 32.844 31.700 -0.236 0.000 1.094 94 K N -0.077 120.328 120.400 0.008 0.000 2.397 94 K HA 0.139 4.463 4.320 0.006 0.000 0.265 94 K C 0.904 177.533 176.600 0.047 0.000 0.982 94 K CA 0.539 56.860 56.287 0.057 0.000 0.931 94 K CB -0.161 32.346 32.500 0.011 0.000 0.943 94 K HN 0.577 nan 8.250 nan 0.000 0.501 95 T N -2.959 111.607 114.554 0.020 0.000 2.897 95 T HA 0.543 4.896 4.350 0.006 0.000 0.278 95 T C 1.002 175.667 174.700 -0.059 0.000 0.981 95 T CA -0.026 62.044 62.100 -0.049 0.000 0.973 95 T CB 1.615 70.406 68.868 -0.129 0.000 1.092 95 T HN 0.774 nan 8.240 nan 0.000 0.543 96 G N -0.648 108.106 108.800 -0.077 0.000 2.211 96 G HA2 0.097 4.061 3.960 0.006 0.000 0.201 96 G HA3 0.097 4.061 3.960 0.006 0.000 0.201 96 G C 0.463 175.330 174.900 -0.054 0.000 0.997 96 G CA 0.030 45.094 45.100 -0.061 0.000 0.652 96 G HN 1.579 nan 8.290 nan 0.000 0.500 97 A N -0.076 122.710 122.820 -0.058 0.000 2.635 97 A HA 0.591 4.915 4.320 0.006 0.000 0.279 97 A C 0.831 178.398 177.584 -0.029 0.000 1.122 97 A CA 1.530 53.540 52.037 -0.045 0.000 0.965 97 A CB 0.234 19.199 19.000 -0.059 0.000 1.221 97 A HN 1.282 nan 8.150 nan 0.000 0.566 98 D N -0.887 119.486 120.400 -0.046 0.000 3.012 98 D HA -0.152 4.491 4.640 0.006 0.000 0.222 98 D C -0.197 176.091 176.300 -0.020 0.000 1.167 98 D CA 0.799 54.789 54.000 -0.016 0.000 0.854 98 D CB -1.895 38.932 40.800 0.046 0.000 1.107 98 D HN 0.501 nan 8.370 nan 0.000 0.421 99 L N 0.123 121.297 121.223 -0.081 0.000 2.439 99 L HA 0.379 4.723 4.340 0.006 0.000 0.269 99 L C -1.415 175.301 176.870 -0.258 0.000 1.179 99 L CA -1.368 53.420 54.840 -0.087 0.000 0.828 99 L CB 0.255 42.292 42.059 -0.037 0.000 1.106 99 L HN 0.001 nan 8.230 nan 0.000 0.467 100 P HA 0.139 nan 4.420 nan 0.000 0.276 100 P C -0.887 176.371 177.300 -0.071 0.000 1.244 100 P CA -0.685 62.212 63.100 -0.339 0.000 0.801 100 P CB 0.778 32.206 31.700 -0.454 0.000 1.006 101 C N 1.134 120.280 119.300 -0.256 0.000 2.595 101 C HA 0.361 4.825 4.460 0.006 0.000 0.384 101 C C 0.532 175.315 174.990 -0.345 0.000 1.289 101 C CA -0.099 58.738 59.018 -0.302 0.000 2.372 101 C CB -1.042 26.300 27.740 -0.664 0.000 2.593 101 C HN 0.495 nan 8.230 nan 0.000 0.639 102 F N 1.334 120.914 119.950 -0.616 0.000 2.402 102 F HA 0.604 5.135 4.527 0.006 0.000 0.355 102 F C 0.429 176.009 175.800 -0.367 0.000 1.123 102 F CA -0.109 57.485 58.000 -0.676 0.000 1.021 102 F CB 0.438 38.806 39.000 -1.053 0.000 1.160 102 F HN 0.686 nan 8.300 nan 0.000 0.451 103 G N 6.473 114.829 108.800 -0.740 0.000 2.537 103 G HA2 0.718 4.682 3.960 0.006 0.000 0.308 103 G HA3 0.718 4.682 3.960 0.006 0.000 0.308 103 G C -1.482 173.101 174.900 -0.528 0.000 1.237 103 G CA -1.059 43.758 45.100 -0.473 0.000 0.968 103 G HN 0.761 nan 8.290 nan 0.000 0.481 104 M N 0.282 119.721 119.600 -0.268 0.000 2.365 104 M HA 0.565 5.049 4.480 0.006 0.000 0.288 104 M C -2.592 173.626 176.300 -0.136 0.000 1.152 104 M CA -0.879 54.330 55.300 -0.151 0.000 0.948 104 M CB 2.890 35.451 32.600 -0.066 0.000 1.729 104 M HN 0.359 nan 8.290 nan 0.000 0.487 105 D N 3.889 124.209 120.400 -0.133 0.000 2.421 105 D HA 0.507 5.150 4.640 0.006 0.000 0.254 105 D C -1.577 174.525 176.300 -0.331 0.000 1.238 105 D CA -0.164 53.734 54.000 -0.169 0.000 0.919 105 D CB 1.336 42.123 40.800 -0.023 0.000 1.152 105 D HN 0.769 nan 8.370 nan 0.000 0.552 106 L N 3.793 124.667 121.223 -0.580 0.000 2.270 106 L HA 0.491 4.835 4.340 0.006 0.000 0.286 106 L C 0.057 176.400 176.870 -0.879 0.000 1.059 106 L CA -0.225 53.911 54.840 -1.172 0.000 0.839 106 L CB 0.585 41.370 42.059 -2.124 0.000 1.221 106 L HN 0.220 nan 8.230 nan 0.000 0.431 107 M N 4.465 123.764 119.600 -0.502 0.000 2.046 107 M HA 0.339 4.822 4.480 0.006 0.000 0.309 107 M C -0.458 175.515 176.300 -0.545 0.000 0.935 107 M CA -0.262 54.731 55.300 -0.511 0.000 0.915 107 M CB 2.061 34.212 32.600 -0.749 0.000 1.474 107 M HN 0.359 nan 8.290 nan 0.000 0.415 108 K N 2.987 123.295 120.400 -0.153 0.000 2.234 108 K HA 0.422 4.745 4.320 0.006 0.000 0.277 108 K C -0.752 175.686 176.600 -0.270 0.000 1.038 108 K CA -0.144 56.027 56.287 -0.193 0.000 0.888 108 K CB 0.785 33.274 32.500 -0.019 0.000 1.091 108 K HN 0.646 nan 8.250 nan 0.000 0.467 109 F N 0.874 120.847 119.950 0.039 0.000 2.637 109 F HA 0.109 4.640 4.527 0.006 0.000 0.284 109 F C 1.492 177.303 175.800 0.019 0.000 1.105 109 F CA -0.542 57.467 58.000 0.014 0.000 1.356 109 F CB 1.053 40.036 39.000 -0.028 0.000 1.096 109 F HN 0.507 nan 8.300 nan 0.000 0.616 110 S N -0.688 115.119 115.700 0.178 0.000 4.163 110 S HA 0.260 4.734 4.470 0.006 0.000 0.246 110 S C -1.190 173.442 174.600 0.053 0.000 1.069 110 S CA 0.061 58.325 58.200 0.108 0.000 1.544 110 S CB 0.725 63.986 63.200 0.102 0.000 1.166 110 S HN 0.271 nan 8.310 nan 0.000 0.747 111 D N -0.371 120.052 120.400 0.038 0.000 3.120 111 D HA 0.325 4.969 4.640 0.006 0.000 0.331 111 D C 0.153 176.458 176.300 0.010 0.000 1.595 111 D CA -0.074 53.932 54.000 0.011 0.000 0.771 111 D CB -0.349 40.450 40.800 -0.002 0.000 1.274 111 D HN 0.628 nan 8.370 nan 0.000 0.503 112 K N -0.735 119.679 120.400 0.023 0.000 6.979 112 K HA -0.205 4.119 4.320 0.006 0.000 0.476 112 K C -0.260 176.374 176.600 0.057 0.000 0.373 112 K CA 1.075 57.387 56.287 0.042 0.000 1.966 112 K CB -1.001 31.525 32.500 0.045 0.000 0.595 112 K HN 0.133 nan 8.250 nan 0.000 0.788 113 K N 1.321 121.756 120.400 0.058 0.000 2.687 113 K HA 0.464 4.787 4.320 0.006 0.000 0.249 113 K C -1.669 174.942 176.600 0.018 0.000 0.994 113 K CA -0.285 56.046 56.287 0.073 0.000 0.913 113 K CB 2.115 34.696 32.500 0.135 0.000 1.202 113 K HN 0.242 nan 8.250 nan 0.000 0.460 114 V N 2.671 122.569 119.914 -0.027 0.000 2.962 114 V HA 0.739 4.863 4.120 0.006 0.000 0.313 114 V C -1.339 174.669 176.094 -0.144 0.000 1.099 114 V CA -0.723 61.511 62.300 -0.109 0.000 0.971 114 V CB 1.794 33.630 31.823 0.022 0.000 1.028 114 V HN 0.688 nan 8.190 nan 0.000 0.430 115 I N 4.312 124.739 120.570 -0.238 0.000 2.499 115 I HA 0.520 4.693 4.170 0.006 0.000 0.288 115 I C -0.883 175.115 176.117 -0.198 0.000 1.048 115 I CA -0.464 60.684 61.300 -0.254 0.000 1.062 115 I CB 2.093 39.885 38.000 -0.347 0.000 1.238 115 I HN 0.543 nan 8.210 nan 0.000 0.426 116 I N 6.642 127.119 120.570 -0.155 0.000 2.354 116 I HA 0.441 4.615 4.170 0.006 0.000 0.292 116 I C -0.706 175.267 176.117 -0.239 0.000 0.989 116 I CA -0.687 60.504 61.300 -0.181 0.000 1.188 116 I CB 1.844 39.836 38.000 -0.013 0.000 1.342 116 I HN 0.179 nan 8.210 nan 0.000 0.457 117 V N 7.540 127.333 119.914 -0.202 0.000 2.531 117 V HA 0.559 4.682 4.120 0.006 0.000 0.301 117 V C -0.754 175.284 176.094 -0.093 0.000 1.034 117 V CA -0.586 61.590 62.300 -0.207 0.000 0.865 117 V CB 1.447 33.239 31.823 -0.052 0.000 0.995 117 V HN 0.575 nan 8.190 nan 0.000 0.424 118 F N 1.704 121.589 119.950 -0.109 0.000 2.645 118 F HA 0.995 5.525 4.527 0.004 0.000 0.310 118 F C -0.942 174.735 175.800 -0.206 0.000 1.102 118 F CA -0.908 56.940 58.000 -0.253 0.000 0.952 118 F CB 2.059 40.921 39.000 -0.230 0.000 1.326 118 F HN 0.438 nan 8.300 nan 0.000 0.456 119 D N 0.270 120.575 120.400 -0.158 0.000 2.884 119 D HA 0.295 4.939 4.640 0.006 0.000 0.255 119 D C -1.853 174.340 176.300 -0.178 0.000 1.142 119 D CA -0.706 53.330 54.000 0.061 0.000 0.726 119 D CB 1.354 42.295 40.800 0.234 0.000 1.436 119 D HN 0.417 nan 8.370 nan 0.000 0.441 120 F N 1.499 121.609 119.950 0.266 0.000 2.472 120 F HA 0.329 4.858 4.527 0.005 0.000 0.364 120 F C 0.978 176.739 175.800 -0.065 0.000 1.090 120 F CA 0.074 58.134 58.000 0.100 0.000 1.188 120 F CB 0.775 39.925 39.000 0.251 0.000 1.105 120 F HN -0.039 nan 8.300 nan 0.000 0.536 121 Q N 3.192 122.905 119.800 -0.145 0.000 2.381 121 Q HA 0.170 4.513 4.340 0.006 0.000 0.263 121 Q C -0.690 175.054 176.000 -0.428 0.000 1.030 121 Q CA -0.597 55.002 55.803 -0.340 0.000 0.772 121 Q CB 1.629 30.038 28.738 -0.548 0.000 1.232 121 Q HN 0.557 nan 8.270 nan 0.000 0.476 122 H N 4.559 123.469 119.070 -0.266 0.000 2.548 122 H HA 0.143 4.703 4.556 0.006 0.000 0.331 122 H C -1.746 173.533 175.328 -0.082 0.000 1.093 122 H CA -1.953 53.992 56.048 -0.173 0.000 1.367 122 H CB 1.569 31.335 29.762 0.007 0.000 1.455 122 H HN 0.412 nan 8.280 nan 0.000 0.519 123 P HA -0.062 nan 4.420 nan 0.000 0.225 123 P C 0.459 177.932 177.300 0.287 0.000 1.156 123 P CA 0.537 63.695 63.100 0.096 0.000 0.787 123 P CB 0.386 32.048 31.700 -0.064 0.000 0.802 124 R N 1.985 122.727 120.500 0.403 0.000 2.370 124 R HA 0.056 4.399 4.340 0.006 0.000 0.309 124 R C 0.661 176.987 176.300 0.044 0.000 1.059 124 R CA -0.164 56.045 56.100 0.182 0.000 0.981 124 R CB 0.124 30.403 30.300 -0.036 0.000 0.972 124 R HN 0.213 nan 8.270 nan 0.000 0.437 125 E N 4.305 124.483 120.200 -0.037 0.000 2.374 125 E HA 0.040 4.393 4.350 0.006 0.000 0.260 125 E C -0.462 176.056 176.600 -0.137 0.000 1.101 125 E CA -0.798 55.438 56.400 -0.274 0.000 0.907 125 E CB 0.693 30.356 29.700 -0.062 0.000 1.014 125 E HN 0.368 nan 8.360 nan 0.000 0.427 126 K N -0.171 120.122 120.400 -0.178 0.000 3.020 126 K HA -0.257 4.067 4.320 0.006 0.000 0.266 126 K C -1.256 175.355 176.600 0.018 0.000 1.067 126 K CA 1.116 57.364 56.287 -0.065 0.000 0.780 126 K CB -2.390 30.093 32.500 -0.028 0.000 1.220 126 K HN 0.701 nan 8.250 nan 0.000 0.483 127 Y N 0.103 120.317 120.300 -0.143 0.000 2.350 127 Y HA 0.506 5.060 4.550 0.007 0.000 0.338 127 Y C -0.559 175.297 175.900 -0.072 0.000 0.961 127 Y CA -1.852 56.176 58.100 -0.120 0.000 1.100 127 Y CB 1.116 39.463 38.460 -0.188 0.000 1.179 127 Y HN 0.057 nan 8.280 nan 0.000 0.454 128 L N 8.407 129.329 121.223 -0.502 0.000 2.283 128 L HA 0.374 4.718 4.340 0.006 0.000 0.287 128 L C -1.323 175.096 176.870 -0.751 0.000 1.073 128 L CA -0.072 54.505 54.840 -0.438 0.000 0.822 128 L CB -0.358 41.562 42.059 -0.231 0.000 1.186 128 L HN 0.648 nan 8.230 nan 0.000 0.436 129 F N 5.104 124.687 119.950 -0.612 0.000 2.397 129 F HA 0.741 5.272 4.527 0.007 0.000 0.331 129 F C 0.072 175.769 175.800 -0.172 0.000 1.090 129 F CA 0.142 57.892 58.000 -0.418 0.000 1.065 129 F CB 1.460 40.398 39.000 -0.105 0.000 1.184 129 F HN 0.652 nan 8.300 nan 0.000 0.499 130 S N 3.437 118.550 115.700 -0.978 0.000 2.570 130 S HA 0.803 5.277 4.470 0.006 0.000 0.270 130 S C -1.900 172.213 174.600 -0.812 0.000 1.149 130 S CA -0.892 56.927 58.200 -0.635 0.000 0.837 130 S CB 1.561 64.569 63.200 -0.320 0.000 1.124 130 S HN 0.574 nan 8.310 nan 0.000 0.465 131 V N 1.940 121.579 119.914 -0.459 0.000 2.443 131 V HA 0.460 4.583 4.120 0.006 0.000 0.293 131 V C -0.720 175.246 176.094 -0.213 0.000 1.021 131 V CA -0.588 61.490 62.300 -0.371 0.000 0.848 131 V CB 1.387 32.975 31.823 -0.391 0.000 0.998 131 V HN 1.006 nan 8.190 nan 0.000 0.424 132 D N 3.306 123.599 120.400 -0.177 0.000 2.389 132 D HA 0.491 5.135 4.640 0.006 0.000 0.247 132 D C 1.148 177.399 176.300 -0.081 0.000 1.128 132 D CA 1.775 55.709 54.000 -0.111 0.000 0.884 132 D CB 1.534 42.277 40.800 -0.096 0.000 1.194 132 D HN 0.926 nan 8.370 nan 0.000 0.441 133 G N 2.147 110.918 108.800 -0.048 0.000 2.213 133 G HA2 -0.207 3.757 3.960 0.006 0.000 0.226 133 G HA3 -0.207 3.757 3.960 0.006 0.000 0.226 133 G C -0.088 174.803 174.900 -0.016 0.000 0.992 133 G CA 0.072 45.155 45.100 -0.028 0.000 0.632 133 G HN 0.466 nan 8.290 nan 0.000 0.511 134 L N 1.608 122.811 121.223 -0.033 0.000 2.344 134 L HA 0.662 5.006 4.340 0.006 0.000 0.272 134 L C -1.898 175.029 176.870 0.095 0.000 1.035 134 L CA -2.225 52.603 54.840 -0.019 0.000 0.807 134 L CB 0.883 42.834 42.059 -0.180 0.000 1.237 134 L HN -0.160 nan 8.230 nan 0.000 0.442 135 P HA 0.007 nan 4.420 nan 0.000 0.261 135 P C -0.736 176.706 177.300 0.236 0.000 1.173 135 P CA 0.300 63.564 63.100 0.273 0.000 0.760 135 P CB 0.295 32.275 31.700 0.467 0.000 0.783 136 E N 1.488 121.781 120.200 0.156 0.000 2.830 136 E HA 0.076 4.430 4.350 0.006 0.000 0.225 136 E C -0.370 176.288 176.600 0.097 0.000 1.109 136 E CA -0.335 56.135 56.400 0.116 0.000 1.392 136 E CB 0.073 29.813 29.700 0.067 0.000 1.349 136 E HN 0.535 nan 8.360 nan 0.000 0.433 137 D N -0.939 119.527 120.400 0.110 0.000 2.466 137 D HA 0.200 4.843 4.640 0.006 0.000 0.262 137 D C 0.304 176.620 176.300 0.026 0.000 1.177 137 D CA -0.470 53.557 54.000 0.046 0.000 1.035 137 D CB 0.575 41.376 40.800 0.002 0.000 1.105 137 D HN -0.143 nan 8.370 nan 0.000 0.551 138 D N -2.129 118.260 120.400 -0.019 0.000 2.876 138 D HA -0.100 4.543 4.640 0.006 0.000 0.196 138 D C 1.461 177.795 176.300 0.057 0.000 1.014 138 D CA 1.236 55.212 54.000 -0.040 0.000 1.012 138 D CB -1.477 39.230 40.800 -0.154 0.000 1.080 138 D HN 0.619 nan 8.370 nan 0.000 0.438 139 G N 0.265 109.107 108.800 0.070 0.000 2.534 139 G HA2 -0.208 3.756 3.960 0.006 0.000 0.217 139 G HA3 -0.208 3.756 3.960 0.006 0.000 0.217 139 G C 1.531 176.484 174.900 0.089 0.000 1.128 139 G CA 0.949 46.105 45.100 0.093 0.000 0.784 139 G HN 0.326 nan 8.290 nan 0.000 0.542 140 K N -0.841 119.601 120.400 0.069 0.000 2.211 140 K HA -0.017 4.307 4.320 0.006 0.000 0.203 140 K C 0.639 177.284 176.600 0.075 0.000 1.050 140 K CA -0.187 56.130 56.287 0.051 0.000 0.945 140 K CB -0.138 32.375 32.500 0.022 0.000 0.732 140 K HN 0.331 nan 8.250 nan 0.000 0.451 141 Y N 2.609 122.888 120.300 -0.035 0.000 2.881 141 Y HA -0.210 4.344 4.550 0.007 0.000 0.335 141 Y C 1.550 177.442 175.900 -0.014 0.000 1.263 141 Y CA -0.109 57.969 58.100 -0.038 0.000 1.572 141 Y CB 0.384 38.823 38.460 -0.034 0.000 1.237 141 Y HN -0.015 nan 8.280 nan 0.000 0.568 142 R N 4.505 124.712 120.500 -0.490 0.000 2.093 142 R HA -0.154 4.189 4.340 0.006 0.000 0.224 142 R C 1.511 177.563 176.300 -0.414 0.000 1.101 142 R CA 1.458 57.346 56.100 -0.354 0.000 0.979 142 R CB -0.558 29.586 30.300 -0.260 0.000 0.877 142 R HN 0.722 nan 8.270 nan 0.000 0.441 143 F N 0.454 119.813 119.950 -0.984 0.000 2.293 143 F HA 0.111 4.642 4.527 0.006 0.000 0.300 143 F C -0.059 175.385 175.800 -0.592 0.000 1.086 143 F CA 0.775 58.278 58.000 -0.828 0.000 1.375 143 F CB 0.249 38.597 39.000 -1.087 0.000 1.045 143 F HN -0.109 nan 8.300 nan 0.000 0.516 144 F N -0.259 119.663 119.950 -0.047 0.000 2.579 144 F HA 0.370 4.900 4.527 0.005 0.000 0.324 144 F C -0.147 175.673 175.800 0.034 0.000 1.058 144 F CA -1.878 56.088 58.000 -0.057 0.000 0.944 144 F CB 0.871 39.551 39.000 -0.533 0.000 1.245 144 F HN -0.350 nan 8.300 nan 0.000 0.477 145 E N 2.866 123.330 120.200 0.440 0.000 2.141 145 E HA 0.258 4.612 4.350 0.006 0.000 0.259 145 E C -0.843 175.961 176.600 0.341 0.000 0.883 145 E CA -0.525 56.065 56.400 0.316 0.000 0.744 145 E CB 1.103 30.971 29.700 0.280 0.000 1.150 145 E HN 0.732 nan 8.360 nan 0.000 0.420 146 M N 3.863 123.608 119.600 0.241 0.000 2.239 146 M HA 0.183 4.667 4.480 0.006 0.000 0.348 146 M C 0.865 177.246 176.300 0.135 0.000 1.239 146 M CA 1.852 57.283 55.300 0.219 0.000 1.114 146 M CB 0.238 32.932 32.600 0.156 0.000 1.641 146 M HN 0.885 nan 8.290 nan 0.000 0.453 147 G N 3.515 112.378 108.800 0.104 0.000 2.195 147 G HA2 -0.283 3.681 3.960 0.006 0.000 0.246 147 G HA3 -0.283 3.681 3.960 0.006 0.000 0.246 147 G C -0.238 174.634 174.900 -0.046 0.000 0.984 147 G CA 0.312 45.415 45.100 0.006 0.000 0.633 147 G HN 0.752 nan 8.290 nan 0.000 0.525 148 N N 0.266 118.943 118.700 -0.038 0.000 2.746 148 N HA 0.474 5.218 4.740 0.006 0.000 0.250 148 N C 0.838 176.157 175.510 -0.319 0.000 1.146 148 N CA -0.206 52.697 53.050 -0.245 0.000 0.828 148 N CB -0.039 38.327 38.487 -0.202 0.000 1.158 148 N HN 0.296 nan 8.380 nan 0.000 0.519 149 H N -0.163 118.793 119.070 -0.189 0.000 3.641 149 H HA -0.218 4.341 4.556 0.006 0.000 0.193 149 H C -0.842 174.116 175.328 -0.616 0.000 1.013 149 H CA 1.183 57.029 56.048 -0.337 0.000 1.212 149 H CB -1.555 28.018 29.762 -0.315 0.000 1.089 149 H HN 0.356 nan 8.280 nan 0.000 0.339 150 F N 1.015 121.027 119.950 0.103 0.000 2.495 150 F HA 0.448 4.978 4.527 0.005 0.000 0.327 150 F C 0.908 176.791 175.800 0.137 0.000 1.103 150 F CA -0.251 57.817 58.000 0.113 0.000 0.949 150 F CB 1.663 40.727 39.000 0.107 0.000 1.142 150 F HN 0.034 nan 8.300 nan 0.000 0.457 151 S N 1.838 117.768 115.700 0.384 0.000 2.681 151 S HA 0.299 4.772 4.470 0.006 0.000 0.270 151 S C 1.122 175.883 174.600 0.268 0.000 1.209 151 S CA -0.661 57.746 58.200 0.345 0.000 0.988 151 S CB 1.290 64.820 63.200 0.549 0.000 1.006 151 S HN 0.785 nan 8.310 nan 0.000 0.558 152 K N 0.345 120.844 120.400 0.166 0.000 2.209 152 K HA -0.066 4.258 4.320 0.006 0.000 0.204 152 K C 0.505 177.208 176.600 0.171 0.000 1.048 152 K CA 1.457 57.811 56.287 0.112 0.000 0.940 152 K CB -0.525 31.985 32.500 0.016 0.000 0.729 152 K HN 0.740 nan 8.250 nan 0.000 0.451 153 N N 0.805 119.663 118.700 0.264 0.000 2.295 153 N HA 0.104 4.847 4.740 0.006 0.000 0.221 153 N C -0.105 175.714 175.510 0.515 0.000 1.129 153 N CA -0.198 53.080 53.050 0.379 0.000 0.836 153 N CB 0.288 39.008 38.487 0.388 0.000 1.040 153 N HN 0.177 nan 8.380 nan 0.000 0.494 154 I N 0.891 121.675 120.570 0.356 0.000 2.821 154 I HA -0.078 4.096 4.170 0.006 0.000 0.294 154 I C -0.705 175.482 176.117 0.118 0.000 1.210 154 I CA 0.199 61.647 61.300 0.246 0.000 1.430 154 I CB 0.238 38.341 38.000 0.171 0.000 1.356 154 I HN 0.022 nan 8.210 nan 0.000 0.563 155 F N 7.961 127.755 119.950 -0.261 0.000 2.375 155 F HA 0.531 5.062 4.527 0.005 0.000 0.361 155 F C -0.928 174.471 175.800 -0.668 0.000 1.117 155 F CA -0.457 57.204 58.000 -0.565 0.000 1.037 155 F CB 1.036 39.308 39.000 -1.215 0.000 1.192 155 F HN 0.118 nan 8.300 nan 0.000 0.452 156 V N 6.652 126.042 119.914 -0.874 0.000 2.588 156 V HA 0.686 4.809 4.120 0.006 0.000 0.304 156 V C -0.660 174.944 176.094 -0.818 0.000 1.042 156 V CA -0.830 61.002 62.300 -0.781 0.000 0.877 156 V CB 1.901 33.191 31.823 -0.888 0.000 0.996 156 V HN 0.534 nan 8.190 nan 0.000 0.425 157 R N 3.114 123.260 120.500 -0.590 0.000 2.548 157 R HA 0.433 4.776 4.340 0.006 0.000 0.280 157 R C -1.464 174.847 176.300 0.018 0.000 1.061 157 R CA -0.557 55.307 56.100 -0.394 0.000 0.915 157 R CB 1.908 31.758 30.300 -0.750 0.000 1.210 157 R HN 0.724 nan 8.270 nan 0.000 0.442 158 Y N 1.531 121.746 120.300 -0.143 0.000 2.299 158 Y HA 0.380 4.933 4.550 0.006 0.000 0.326 158 Y C 1.300 177.230 175.900 0.050 0.000 1.164 158 Y CA -0.476 57.609 58.100 -0.025 0.000 1.234 158 Y CB 1.132 39.595 38.460 0.005 0.000 1.219 158 Y HN 0.729 nan 8.280 nan 0.000 0.497 159 C N 0.150 119.580 119.300 0.217 0.000 3.230 159 C HA 0.607 5.071 4.460 0.006 0.000 0.376 159 C C -1.482 173.581 174.990 0.122 0.000 1.956 159 C CA -1.520 57.618 59.018 0.200 0.000 1.141 159 C CB 1.502 29.419 27.740 0.296 0.000 2.302 159 C HN 0.784 nan 8.230 nan 0.000 0.422 160 K N 0.511 120.966 120.400 0.091 0.000 2.221 160 K HA 0.467 4.790 4.320 0.006 0.000 0.243 160 K C -2.193 174.402 176.600 -0.008 0.000 0.968 160 K CA -1.469 54.841 56.287 0.037 0.000 0.846 160 K CB 1.796 34.314 32.500 0.030 0.000 1.141 160 K HN 0.320 nan 8.250 nan 0.000 0.434 161 P HA -0.221 nan 4.420 nan 0.000 0.218 161 P C 0.135 177.350 177.300 -0.141 0.000 1.146 161 P CA 1.509 64.520 63.100 -0.148 0.000 0.813 161 P CB 0.067 31.687 31.700 -0.134 0.000 0.778 162 D N -1.672 118.683 120.400 -0.075 0.000 2.349 162 D HA -0.060 4.584 4.640 0.006 0.000 0.215 162 D C 1.285 177.559 176.300 -0.044 0.000 1.016 162 D CA 0.392 54.354 54.000 -0.063 0.000 0.870 162 D CB -0.460 40.315 40.800 -0.042 0.000 0.917 162 D HN 0.173 nan 8.370 nan 0.000 0.524 163 E N 0.086 120.271 120.200 -0.025 0.000 2.476 163 E HA 0.008 4.362 4.350 0.006 0.000 0.199 163 E C 2.134 178.745 176.600 0.019 0.000 1.021 163 E CA 0.250 56.645 56.400 -0.007 0.000 0.907 163 E CB 0.710 30.424 29.700 0.025 0.000 0.974 163 E HN 0.325 nan 8.360 nan 0.000 0.489 164 V N -0.254 119.693 119.914 0.055 0.000 2.469 164 V HA -0.233 3.890 4.120 0.006 0.000 0.251 164 V C 1.275 177.580 176.094 0.352 0.000 1.064 164 V CA 1.841 64.277 62.300 0.227 0.000 1.066 164 V CB -0.298 31.565 31.823 0.067 0.000 0.667 164 V HN 0.028 nan 8.190 nan 0.000 0.461 165 D N 0.668 121.166 120.400 0.163 0.000 2.363 165 D HA -0.070 4.573 4.640 0.006 0.000 0.226 165 D C 2.284 178.576 176.300 -0.014 0.000 1.020 165 D CA 1.192 55.242 54.000 0.084 0.000 0.892 165 D CB -0.115 40.687 40.800 0.004 0.000 0.900 165 D HN 0.903 nan 8.370 nan 0.000 0.531 166 Q N -0.464 119.273 119.800 -0.106 0.000 2.436 166 Q HA -0.151 4.193 4.340 0.006 0.000 0.209 166 Q C 0.484 176.323 176.000 -0.268 0.000 0.965 166 Q CA 1.069 56.716 55.803 -0.261 0.000 0.910 166 Q CB -0.148 28.337 28.738 -0.421 0.000 0.980 166 Q HN 0.315 nan 8.270 nan 0.000 0.491 167 Y N -0.502 119.942 120.300 0.241 0.000 2.531 167 Y HA 0.186 4.739 4.550 0.005 0.000 0.249 167 Y C 1.296 177.301 175.900 0.175 0.000 1.168 167 Y CA -0.663 57.609 58.100 0.286 0.000 1.226 167 Y CB 0.412 39.183 38.460 0.518 0.000 1.177 167 Y HN 0.094 nan 8.280 nan 0.000 0.527 168 L N 0.480 121.748 121.223 0.074 0.000 2.093 168 L HA -0.142 4.202 4.340 0.006 0.000 0.208 168 L C 1.691 178.534 176.870 -0.045 0.000 1.085 168 L CA 1.990 56.688 54.840 -0.237 0.000 0.755 168 L CB -0.336 41.466 42.059 -0.428 0.000 0.904 168 L HN 0.116 nan 8.230 nan 0.000 0.435 169 D N -1.193 119.208 120.400 0.002 0.000 2.178 169 D HA -0.138 4.506 4.640 0.006 0.000 0.202 169 D C 1.933 178.269 176.300 0.061 0.000 0.974 169 D CA 1.715 55.725 54.000 0.017 0.000 0.841 169 D CB 0.032 40.844 40.800 0.020 0.000 0.953 169 D HN 0.399 nan 8.370 nan 0.000 0.478 170 T N 0.835 115.458 114.554 0.115 0.000 2.746 170 T HA -0.169 4.185 4.350 0.006 0.000 0.267 170 T C 1.695 176.487 174.700 0.153 0.000 1.039 170 T CA 0.657 62.843 62.100 0.144 0.000 1.142 170 T CB -0.426 68.464 68.868 0.037 0.000 0.866 170 T HN 0.133 nan 8.240 nan 0.000 0.444 171 F N 2.204 122.045 119.950 -0.182 0.000 2.134 171 F HA -0.022 4.508 4.527 0.005 0.000 0.299 171 F C 2.062 177.715 175.800 -0.244 0.000 1.097 171 F CA 1.176 58.860 58.000 -0.527 0.000 1.264 171 F CB -0.225 38.423 39.000 -0.587 0.000 1.001 171 F HN -0.023 nan 8.300 nan 0.000 0.479 172 K N -0.059 120.205 120.400 -0.227 0.000 2.211 172 K HA -0.139 4.185 4.320 0.006 0.000 0.203 172 K C 1.954 178.440 176.600 -0.190 0.000 1.050 172 K CA 1.309 57.425 56.287 -0.285 0.000 0.945 172 K CB -0.433 31.976 32.500 -0.151 0.000 0.732 172 K HN 0.328 nan 8.250 nan 0.000 0.451 173 L N 0.034 121.229 121.223 -0.047 0.000 2.072 173 L HA -0.133 4.211 4.340 0.006 0.000 0.205 173 L C 1.884 178.790 176.870 0.059 0.000 1.079 173 L CA 1.585 56.437 54.840 0.021 0.000 0.752 173 L CB -0.438 41.670 42.059 0.081 0.000 0.906 173 L HN 0.046 nan 8.230 nan 0.000 0.436 174 Y N -0.254 120.012 120.300 -0.057 0.000 2.207 174 Y HA -0.241 4.312 4.550 0.006 0.000 0.287 174 Y C 2.419 178.178 175.900 -0.236 0.000 1.156 174 Y CA 1.797 59.907 58.100 0.018 0.000 1.182 174 Y CB -0.592 37.896 38.460 0.047 0.000 0.979 174 Y HN 0.154 nan 8.280 nan 0.000 0.521 175 L N -1.335 119.661 121.223 -0.379 0.000 2.056 175 L HA -0.208 4.136 4.340 0.006 0.000 0.207 175 L C 2.277 178.998 176.870 -0.249 0.000 1.078 175 L CA 1.609 56.148 54.840 -0.502 0.000 0.749 175 L CB -0.846 40.796 42.059 -0.694 0.000 0.901 175 L HN 0.193 nan 8.230 nan 0.000 0.433 176 T N -0.570 113.875 114.554 -0.183 0.000 2.708 176 T HA -0.157 4.196 4.350 0.006 0.000 0.266 176 T C 1.963 176.655 174.700 -0.014 0.000 1.037 176 T CA 1.032 63.065 62.100 -0.112 0.000 1.146 176 T CB -0.037 68.779 68.868 -0.088 0.000 0.865 176 T HN 0.136 nan 8.240 nan 0.000 0.435 177 K N 0.436 120.871 120.400 0.058 0.000 2.057 177 K HA -0.049 4.274 4.320 0.006 0.000 0.207 177 K C 2.043 178.794 176.600 0.251 0.000 1.049 177 K CA 1.134 57.497 56.287 0.126 0.000 0.931 177 K CB -0.666 31.915 32.500 0.134 0.000 0.714 177 K HN 0.413 nan 8.250 nan 0.000 0.440 178 Y N 2.215 122.656 120.300 0.235 0.000 2.200 178 Y HA -0.176 4.377 4.550 0.005 0.000 0.290 178 Y C 2.411 178.480 175.900 0.281 0.000 1.137 178 Y CA 1.541 59.835 58.100 0.323 0.000 1.163 178 Y CB -0.128 38.447 38.460 0.191 0.000 0.988 178 Y HN -0.022 nan 8.280 nan 0.000 0.518 179 K N 0.354 120.874 120.400 0.200 0.000 2.097 179 K HA -0.244 4.079 4.320 0.006 0.000 0.206 179 K C 2.160 178.770 176.600 0.016 0.000 1.049 179 K CA 1.755 58.141 56.287 0.165 0.000 0.933 179 K CB -0.243 32.198 32.500 -0.099 0.000 0.717 179 K HN 0.476 nan 8.250 nan 0.000 0.442 180 E N 0.684 120.882 120.200 -0.003 0.000 2.106 180 E HA -0.197 4.156 4.350 0.006 0.000 0.192 180 E C 2.129 178.697 176.600 -0.053 0.000 0.984 180 E CA 1.468 57.851 56.400 -0.029 0.000 0.806 180 E CB -0.080 29.609 29.700 -0.018 0.000 0.750 180 E HN 0.471 nan 8.360 nan 0.000 0.458 181 M N -0.308 119.266 119.600 -0.044 0.000 2.175 181 M HA -0.101 4.383 4.480 0.006 0.000 0.264 181 M C 1.970 178.165 176.300 -0.175 0.000 1.063 181 M CA 1.129 56.390 55.300 -0.065 0.000 1.119 181 M CB -0.338 32.279 32.600 0.028 0.000 1.377 181 M HN -0.020 nan 8.290 nan 0.000 0.415 182 I N 1.974 122.366 120.570 -0.296 0.000 2.163 182 I HA -0.271 3.902 4.170 0.006 0.000 0.243 182 I C 1.984 177.851 176.117 -0.415 0.000 1.085 182 I CA 1.853 62.899 61.300 -0.423 0.000 1.347 182 I CB -1.396 36.321 38.000 -0.472 0.000 1.044 182 I HN 0.397 nan 8.210 nan 0.000 0.408 183 D N 0.683 120.926 120.400 -0.261 0.000 2.123 183 D HA -0.126 4.518 4.640 0.006 0.000 0.200 183 D C 1.747 177.946 176.300 -0.169 0.000 0.976 183 D CA 0.882 54.747 54.000 -0.224 0.000 0.831 183 D CB -0.385 40.358 40.800 -0.094 0.000 0.974 183 D HN 0.290 nan 8.370 nan 0.000 0.469 184 N N 0.911 119.537 118.700 -0.124 0.000 2.443 184 N HA -0.065 4.679 4.740 0.006 0.000 0.184 184 N C 1.187 176.637 175.510 -0.099 0.000 1.037 184 N CA 0.581 53.578 53.050 -0.089 0.000 0.896 184 N CB -0.093 38.358 38.487 -0.061 0.000 0.959 184 N HN 0.377 nan 8.380 nan 0.000 0.442 185 N N 0.448 119.060 118.700 -0.146 0.000 2.516 185 N HA 0.049 4.793 4.740 0.006 0.000 0.197 185 N C -0.604 174.815 175.510 -0.152 0.000 1.064 185 N CA 0.069 53.041 53.050 -0.131 0.000 0.866 185 N CB 0.671 39.085 38.487 -0.122 0.000 1.255 185 N HN 0.069 nan 8.380 nan 0.000 0.447 186 K N 1.625 121.860 120.400 -0.275 0.000 3.689 186 K HA -0.113 4.211 4.320 0.006 0.000 0.276 186 K C -2.609 173.951 176.600 -0.065 0.000 0.932 186 K CA 0.152 56.275 56.287 -0.273 0.000 0.758 186 K CB -1.473 30.981 32.500 -0.077 0.000 1.500 186 K HN 0.350 nan 8.250 nan 0.000 0.448 187 P HA 0.028 nan 4.420 nan 0.000 0.271 187 P C 0.715 178.023 177.300 0.013 0.000 1.218 187 P CA -0.125 62.945 63.100 -0.050 0.000 0.780 187 P CB 1.266 32.910 31.700 -0.095 0.000 0.901 188 V N -1.860 118.054 119.914 0.001 0.000 3.411 188 V HA 0.391 4.515 4.120 0.006 0.000 0.287 188 V C 0.785 176.878 176.094 -0.003 0.000 1.543 188 V CA 0.405 62.711 62.300 0.009 0.000 1.028 188 V CB -0.109 31.720 31.823 0.010 0.000 0.840 188 V HN 0.567 nan 8.190 nan 0.000 0.435 189 G N 0.462 109.253 108.800 -0.015 0.000 2.594 189 G HA2 0.474 4.438 3.960 0.006 0.000 0.243 189 G HA3 0.474 4.438 3.960 0.006 0.000 0.243 189 G C 0.101 174.992 174.900 -0.015 0.000 1.229 189 G CA 0.017 45.102 45.100 -0.024 0.000 0.843 189 G HN 0.498 nan 8.290 nan 0.000 0.578 190 E N -0.488 119.696 120.200 -0.027 0.000 2.812 190 E HA 0.016 4.369 4.350 0.006 0.000 0.211 190 E C -0.698 175.863 176.600 -0.066 0.000 0.986 190 E CA -0.307 56.078 56.400 -0.024 0.000 1.119 190 E CB 0.739 30.432 29.700 -0.010 0.000 1.046 190 E HN 0.461 nan 8.360 nan 0.000 0.474 191 D N 1.681 122.026 120.400 -0.091 0.000 2.435 191 D HA -0.032 4.611 4.640 0.006 0.000 0.230 191 D C 1.399 177.571 176.300 -0.213 0.000 1.215 191 D CA 0.184 54.104 54.000 -0.132 0.000 0.947 191 D CB 0.751 41.476 40.800 -0.125 0.000 1.048 191 D HN 0.105 nan 8.370 nan 0.000 0.512 192 T N -0.429 113.963 114.554 -0.269 0.000 2.977 192 T HA -0.224 4.129 4.350 0.006 0.000 0.271 192 T C 1.801 176.304 174.700 -0.328 0.000 1.105 192 T CA 1.569 63.364 62.100 -0.508 0.000 1.116 192 T CB -0.614 67.787 68.868 -0.779 0.000 0.878 192 T HN 0.383 nan 8.240 nan 0.000 0.509 193 T N -0.011 114.426 114.554 -0.196 0.000 2.929 193 T HA -0.039 4.314 4.350 0.006 0.000 0.271 193 T C 1.890 176.515 174.700 -0.125 0.000 1.085 193 T CA 0.861 62.897 62.100 -0.106 0.000 1.125 193 T CB -1.036 67.788 68.868 -0.074 0.000 0.874 193 T HN 0.272 nan 8.240 nan 0.000 0.494 194 V N 0.549 120.306 119.914 -0.261 0.000 2.380 194 V HA -0.171 3.952 4.120 0.006 0.000 0.251 194 V C 2.007 177.908 176.094 -0.323 0.000 1.063 194 V CA 1.624 63.695 62.300 -0.381 0.000 1.055 194 V CB -0.882 30.551 31.823 -0.650 0.000 0.657 194 V HN 0.602 nan 8.190 nan 0.000 0.455 195 Y N -0.997 119.346 120.300 0.071 0.000 2.466 195 Y HA 0.177 4.731 4.550 0.006 0.000 0.272 195 Y C 2.393 178.455 175.900 0.270 0.000 1.169 195 Y CA 0.342 58.603 58.100 0.268 0.000 1.285 195 Y CB -0.464 38.291 38.460 0.491 0.000 1.078 195 Y HN 0.132 nan 8.280 nan 0.000 0.523 196 S N 0.479 116.315 115.700 0.226 0.000 2.359 196 S HA -0.221 4.253 4.470 0.006 0.000 0.222 196 S C 1.788 176.478 174.600 0.150 0.000 1.038 196 S CA 2.190 60.490 58.200 0.168 0.000 1.051 196 S CB -0.221 63.033 63.200 0.090 0.000 0.944 196 S HN 0.448 nan 8.310 nan 0.000 0.433 197 D N 0.030 120.525 120.400 0.158 0.000 2.144 197 D HA -0.055 4.588 4.640 0.006 0.000 0.199 197 D C 1.588 177.932 176.300 0.074 0.000 0.984 197 D CA 0.792 54.885 54.000 0.154 0.000 0.834 197 D CB -0.503 40.438 40.800 0.234 0.000 0.955 197 D HN 0.456 nan 8.370 nan 0.000 0.465 198 F N 2.144 122.031 119.950 -0.104 0.000 2.046 198 F HA -0.192 4.338 4.527 0.006 0.000 0.297 198 F C 1.796 177.481 175.800 -0.192 0.000 1.123 198 F CA 1.473 59.242 58.000 -0.386 0.000 1.199 198 F CB -0.393 38.575 39.000 -0.053 0.000 0.972 198 F HN -0.204 nan 8.300 nan 0.000 0.474 199 D N -0.523 119.775 120.400 -0.170 0.000 2.144 199 D HA -0.119 4.525 4.640 0.006 0.000 0.200 199 D C 2.313 178.407 176.300 -0.343 0.000 0.978 199 D CA 1.757 55.576 54.000 -0.301 0.000 0.833 199 D CB -0.524 40.321 40.800 0.075 0.000 0.961 199 D HN 0.298 nan 8.370 nan 0.000 0.470 200 T N -0.158 114.304 114.554 -0.154 0.000 2.684 200 T HA -0.227 4.126 4.350 0.006 0.000 0.267 200 T C 1.767 176.358 174.700 -0.183 0.000 1.036 200 T CA 1.275 63.307 62.100 -0.112 0.000 1.148 200 T CB -0.555 68.310 68.868 -0.006 0.000 0.863 200 T HN 0.250 nan 8.240 nan 0.000 0.436 201 Y N 1.633 121.751 120.300 -0.303 0.000 2.145 201 Y HA -0.129 4.425 4.550 0.006 0.000 0.286 201 Y C 2.283 177.957 175.900 -0.376 0.000 1.145 201 Y CA 1.238 59.182 58.100 -0.260 0.000 1.148 201 Y CB -0.407 37.924 38.460 -0.215 0.000 0.981 201 Y HN 0.004 nan 8.280 nan 0.000 0.507 202 M N 0.288 119.371 119.600 -0.862 0.000 2.149 202 M HA -0.182 4.302 4.480 0.006 0.000 0.261 202 M C 2.207 177.879 176.300 -1.047 0.000 1.064 202 M CA 2.210 56.811 55.300 -1.165 0.000 1.102 202 M CB -1.978 29.511 32.600 -1.852 0.000 1.369 202 M HN 0.542 nan 8.290 nan 0.000 0.408 203 T N -1.999 112.029 114.554 -0.878 0.000 2.977 203 T HA -0.126 4.228 4.350 0.006 0.000 0.271 203 T C 1.354 175.898 174.700 -0.260 0.000 1.105 203 T CA 1.175 63.017 62.100 -0.430 0.000 1.116 203 T CB -0.461 68.270 68.868 -0.229 0.000 0.878 203 T HN 0.491 nan 8.240 nan 0.000 0.509 204 E N 0.224 120.226 120.200 -0.330 0.000 2.502 204 E HA 0.166 4.520 4.350 0.006 0.000 0.194 204 E C -0.527 175.947 176.600 -0.211 0.000 1.062 204 E CA -0.267 55.994 56.400 -0.232 0.000 0.867 204 E CB -0.005 29.554 29.700 -0.234 0.000 0.888 204 E HN 0.339 nan 8.360 nan 0.000 0.510 205 L N 1.911 123.009 121.223 -0.209 0.000 2.305 205 L HA 0.158 4.501 4.340 0.006 0.000 0.281 205 L C 0.280 177.207 176.870 0.094 0.000 1.085 205 L CA 0.095 54.901 54.840 -0.057 0.000 0.813 205 L CB 0.796 42.897 42.059 0.071 0.000 1.157 205 L HN -0.113 nan 8.230 nan 0.000 0.436 206 D N 4.550 125.057 120.400 0.178 0.000 2.332 206 D HA 0.450 5.094 4.640 0.006 0.000 0.252 206 D C -1.744 174.725 176.300 0.282 0.000 1.050 206 D CA -0.824 53.301 54.000 0.208 0.000 0.970 206 D CB 1.398 42.291 40.800 0.154 0.000 1.141 206 D HN 0.375 nan 8.370 nan 0.000 0.485 207 P HA 0.114 nan 4.420 nan 0.000 0.289 207 P C 1.048 178.477 177.300 0.216 0.000 1.599 207 P CA -0.154 63.042 63.100 0.160 0.000 1.239 207 P CB 0.549 32.318 31.700 0.114 0.000 1.581 208 V N 1.201 121.255 119.914 0.233 0.000 2.317 208 V HA -0.331 3.793 4.120 0.006 0.000 0.251 208 V C 2.642 178.956 176.094 0.367 0.000 1.065 208 V CA 2.660 65.153 62.300 0.321 0.000 1.049 208 V CB -0.571 31.465 31.823 0.355 0.000 0.651 208 V HN 0.103 nan 8.190 nan 0.000 0.450 209 R N 0.826 121.495 120.500 0.282 0.000 2.132 209 R HA -0.117 4.227 4.340 0.006 0.000 0.233 209 R C 2.222 178.662 176.300 0.232 0.000 1.125 209 R CA 2.595 58.841 56.100 0.244 0.000 0.914 209 R CB -1.558 28.843 30.300 0.169 0.000 0.845 209 R HN 0.521 nan 8.270 nan 0.000 0.431 210 G N -1.632 107.286 108.800 0.196 0.000 2.534 210 G HA2 -0.251 3.712 3.960 0.006 0.000 0.217 210 G HA3 -0.251 3.712 3.960 0.006 0.000 0.217 210 G C 1.346 176.353 174.900 0.180 0.000 1.128 210 G CA 0.669 45.864 45.100 0.158 0.000 0.784 210 G HN 0.512 nan 8.290 nan 0.000 0.542 211 Y N 0.638 121.012 120.300 0.124 0.000 2.243 211 Y HA 0.055 4.609 4.550 0.007 0.000 0.293 211 Y C 2.679 178.685 175.900 0.175 0.000 1.124 211 Y CA 1.217 59.392 58.100 0.124 0.000 1.159 211 Y CB 0.113 38.653 38.460 0.133 0.000 1.008 211 Y HN 0.051 nan 8.280 nan 0.000 0.527 212 M N 0.322 120.149 119.600 0.377 0.000 2.254 212 M HA -0.153 4.330 4.480 0.006 0.000 0.265 212 M C 1.884 178.346 176.300 0.271 0.000 1.066 212 M CA 1.247 56.786 55.300 0.398 0.000 1.123 212 M CB -0.791 32.053 32.600 0.407 0.000 1.388 212 M HN 0.201 nan 8.290 nan 0.000 0.425 213 K N 0.717 121.226 120.400 0.182 0.000 2.001 213 K HA -0.191 4.133 4.320 0.006 0.000 0.214 213 K C 1.764 178.379 176.600 0.024 0.000 1.050 213 K CA 1.445 57.796 56.287 0.106 0.000 0.934 213 K CB -0.984 31.570 32.500 0.090 0.000 0.718 213 K HN 0.392 nan 8.250 nan 0.000 0.443 214 N N 1.466 120.144 118.700 -0.037 0.000 2.104 214 N HA -0.170 4.573 4.740 0.006 0.000 0.190 214 N C 1.479 176.864 175.510 -0.208 0.000 1.024 214 N CA 1.566 54.547 53.050 -0.116 0.000 0.853 214 N CB 0.099 38.502 38.487 -0.141 0.000 1.008 214 N HN 0.207 nan 8.380 nan 0.000 0.424 215 K N -1.515 118.698 120.400 -0.313 0.000 2.243 215 K HA 0.029 4.352 4.320 0.006 0.000 0.201 215 K C 0.906 177.111 176.600 -0.659 0.000 1.051 215 K CA 0.771 56.718 56.287 -0.567 0.000 0.970 215 K CB 0.200 32.198 32.500 -0.838 0.000 0.755 215 K HN 0.170 nan 8.250 nan 0.000 0.465 216 F N -0.685 119.205 119.950 -0.098 0.000 2.819 216 F HA 0.280 4.810 4.527 0.006 0.000 0.325 216 F C 0.575 176.281 175.800 -0.156 0.000 1.041 216 F CA 0.084 58.020 58.000 -0.107 0.000 1.184 216 F CB 1.616 40.597 39.000 -0.032 0.000 1.019 216 F HN -0.008 nan 8.300 nan 0.000 0.590 217 G N 1.146 109.977 108.800 0.051 0.000 2.576 217 G HA2 -0.093 3.871 3.960 0.006 0.000 0.686 217 G HA3 -0.093 3.871 3.960 0.006 0.000 0.686 217 G C 0.112 175.034 174.900 0.035 0.000 1.242 217 G CA -0.197 44.903 45.100 -0.000 0.000 0.819 217 G HN 0.126 nan 8.290 nan 0.000 0.655 218 E N 0.495 120.710 120.200 0.025 0.000 2.077 218 E HA 0.013 4.367 4.350 0.006 0.000 0.193 218 E C 2.473 179.110 176.600 0.061 0.000 0.989 218 E CA 2.934 59.365 56.400 0.051 0.000 0.800 218 E CB -0.787 28.934 29.700 0.035 0.000 0.746 218 E HN 1.238 nan 8.360 nan 0.000 0.452 219 G N 0.359 109.172 108.800 0.022 0.000 2.421 219 G HA2 -0.285 3.678 3.960 0.006 0.000 0.216 219 G HA3 -0.285 3.678 3.960 0.006 0.000 0.216 219 G C 1.763 176.697 174.900 0.057 0.000 1.171 219 G CA 0.884 45.999 45.100 0.026 0.000 0.775 219 G HN 0.245 nan 8.290 nan 0.000 0.543 220 R N 0.089 120.572 120.500 -0.028 0.000 2.090 220 R HA 0.029 4.373 4.340 0.006 0.000 0.228 220 R C 2.913 179.408 176.300 0.325 0.000 1.110 220 R CA 1.169 57.230 56.100 -0.065 0.000 0.973 220 R CB -0.390 29.515 30.300 -0.658 0.000 0.869 220 R HN 0.405 nan 8.270 nan 0.000 0.440 221 S N 0.804 116.665 115.700 0.268 0.000 2.368 221 S HA -0.176 4.298 4.470 0.006 0.000 0.225 221 S C 1.967 176.782 174.600 0.358 0.000 1.030 221 S CA 1.178 59.592 58.200 0.356 0.000 0.999 221 S CB -0.057 63.304 63.200 0.268 0.000 0.844 221 S HN 0.252 nan 8.310 nan 0.000 0.459 222 E N 1.023 121.378 120.200 0.258 0.000 2.051 222 E HA -0.098 4.256 4.350 0.006 0.000 0.192 222 E C 2.217 178.970 176.600 0.255 0.000 0.991 222 E CA 1.285 57.814 56.400 0.214 0.000 0.799 222 E CB -0.540 29.251 29.700 0.152 0.000 0.748 222 E HN 0.572 nan 8.360 nan 0.000 0.449 223 A N 0.502 123.526 122.820 0.341 0.000 1.933 223 A HA -0.178 4.146 4.320 0.006 0.000 0.218 223 A C 2.066 179.959 177.584 0.516 0.000 1.175 223 A CA 1.329 53.645 52.037 0.463 0.000 0.628 223 A CB -0.845 18.499 19.000 0.573 0.000 0.814 223 A HN 0.412 nan 8.150 nan 0.000 0.444 224 F N 0.630 120.827 119.950 0.412 0.000 2.113 224 F HA -0.120 4.411 4.527 0.006 0.000 0.297 224 F C 2.221 178.024 175.800 0.005 0.000 1.103 224 F CA 1.911 60.004 58.000 0.156 0.000 1.248 224 F CB -0.402 38.736 39.000 0.231 0.000 0.999 224 F HN 0.024 nan 8.300 nan 0.000 0.475 225 V N 0.862 120.793 119.914 0.028 0.000 2.307 225 V HA -0.277 3.846 4.120 0.006 0.000 0.245 225 V C 2.081 178.121 176.094 -0.091 0.000 1.045 225 V CA 2.257 64.516 62.300 -0.069 0.000 1.024 225 V CB -0.706 31.193 31.823 0.127 0.000 0.651 225 V HN 0.394 nan 8.190 nan 0.000 0.449 226 N N -0.381 118.315 118.700 -0.007 0.000 2.409 226 N HA -0.042 4.702 4.740 0.006 0.000 0.174 226 N C 1.088 176.563 175.510 -0.060 0.000 1.037 226 N CA 0.974 54.021 53.050 -0.004 0.000 0.898 226 N CB 0.152 38.671 38.487 0.054 0.000 1.010 226 N HN 0.488 nan 8.380 nan 0.000 0.445 227 D N -0.973 119.383 120.400 -0.072 0.000 2.423 227 D HA 0.064 4.707 4.640 0.006 0.000 0.208 227 D C 1.048 177.086 176.300 -0.437 0.000 1.068 227 D CA 0.038 53.981 54.000 -0.095 0.000 0.860 227 D CB 0.301 41.225 40.800 0.207 0.000 0.992 227 D HN 0.145 nan 8.370 nan 0.000 0.504 228 F N 0.492 119.891 119.950 -0.919 0.000 2.536 228 F HA 0.251 4.781 4.527 0.006 0.000 0.278 228 F C 1.775 176.980 175.800 -0.991 0.000 0.945 228 F CA 0.171 57.422 58.000 -1.248 0.000 1.244 228 F CB -0.080 37.780 39.000 -1.900 0.000 1.118 228 F HN -0.268 nan 8.300 nan 0.000 0.725 229 L N -0.582 119.977 121.223 -1.107 0.000 2.027 229 L HA -0.069 4.275 4.340 0.006 0.000 0.206 229 L C 0.007 176.008 176.870 -1.448 0.000 1.074 229 L CA 1.273 55.257 54.840 -1.427 0.000 0.745 229 L CB -0.236 40.940 42.059 -1.471 0.000 0.898 229 L HN 0.078 nan 8.230 nan 0.000 0.433 230 F N -1.484 118.167 119.950 -0.497 0.000 2.646 230 F HA 0.157 4.687 4.527 0.006 0.000 0.336 230 F C 1.034 176.633 175.800 -0.334 0.000 1.437 230 F CA -0.600 57.171 58.000 -0.382 0.000 1.142 230 F CB 0.279 39.093 39.000 -0.309 0.000 1.530 230 F HN -0.146 nan 8.300 nan 0.000 0.591 231 S N -1.756 113.726 115.700 -0.363 0.000 2.575 231 S HA 0.007 4.480 4.470 0.006 0.000 0.215 231 S C 0.934 175.470 174.600 -0.107 0.000 0.966 231 S CA 0.244 58.281 58.200 -0.273 0.000 0.911 231 S CB -0.399 62.568 63.200 -0.389 0.000 0.780 231 S HN 0.355 nan 8.310 nan 0.000 0.514 232 Y N 2.638 122.879 120.300 -0.099 0.000 2.477 232 Y HA 0.404 4.958 4.550 0.006 0.000 0.303 232 Y C 1.154 177.067 175.900 0.022 0.000 1.202 232 Y CA -1.250 56.831 58.100 -0.033 0.000 1.282 232 Y CB -0.760 37.706 38.460 0.009 0.000 1.071 232 Y HN 0.257 nan 8.280 nan 0.000 0.510 233 K N 0.000 120.483 120.400 0.138 0.000 2.780 233 K HA 0.000 4.324 4.320 0.006 0.000 0.191 233 K CA 0.000 56.340 56.287 0.088 0.000 0.838 233 K CB 0.000 32.526 32.500 0.043 0.000 1.064 233 K HN 0.000 nan 8.250 nan 0.000 0.543