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 2zos_1_A DATA FIRST_RESID 2 DATA SEQUENCE IRLIFLDIDK TLIPGYEPDP AKPIIEELKD XGFEIIFNSS KTRAEQEYYR DATA SEQUENCE KELEVETPFI SENGSAIFIP KGYFPXXXXX XEVGNYIVIE LGIRVEKIRE DATA SEQUENCE ELKKLENIYG LKYYGNSTKE EIEKFTGXPP ELVPLAXERE YSETIFEWSR DATA SEQUENCE DGWEEVLVEG GFKVTXGSRF YTVHGNSDKG KAAKILLDFY KRLGQIESYA DATA SEQUENCE VGDSYNDFPX FEVVDKVFIV GSLKHKKAQN VSSIIDVLEV IKH 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.060 176.117 -0.094 0.000 1.063 2 I CA 0.000 61.281 61.300 -0.032 0.000 1.566 2 I CB 0.000 38.033 38.000 0.054 0.000 1.214 3 R N 6.013 126.384 120.500 -0.214 0.000 2.338 3 R HA 0.819 5.160 4.340 0.001 0.000 0.317 3 R C -1.268 174.907 176.300 -0.209 0.000 0.968 3 R CA -0.747 55.166 56.100 -0.311 0.000 0.849 3 R CB 1.937 31.696 30.300 -0.902 0.000 1.128 3 R HN 0.423 nan 8.270 nan 0.000 0.448 4 L N 3.975 125.205 121.223 0.012 0.000 2.342 4 L HA 0.655 4.996 4.340 0.001 0.000 0.271 4 L C -0.529 176.467 176.870 0.210 0.000 1.008 4 L CA -0.971 53.844 54.840 -0.042 0.000 0.818 4 L CB 2.117 43.975 42.059 -0.335 0.000 1.296 4 L HN 0.573 nan 8.230 nan 0.000 0.427 5 I N 1.336 121.911 120.570 0.008 0.000 2.534 5 I HA 0.425 4.596 4.170 0.001 0.000 0.288 5 I C -1.411 174.587 176.117 -0.197 0.000 1.077 5 I CA -0.314 60.995 61.300 0.013 0.000 1.051 5 I CB 1.745 39.640 38.000 -0.175 0.000 1.234 5 I HN 0.330 nan 8.210 nan 0.000 0.425 6 F N 7.449 127.458 119.950 0.099 0.000 2.410 6 F HA 0.562 5.090 4.527 0.001 0.000 0.349 6 F C -0.302 175.555 175.800 0.095 0.000 1.117 6 F CA -0.326 57.729 58.000 0.093 0.000 1.104 6 F CB 1.220 40.301 39.000 0.135 0.000 1.122 6 F HN 0.141 nan 8.300 nan 0.000 0.483 7 L N 3.009 124.384 121.223 0.254 0.000 2.354 7 L HA 0.498 4.838 4.340 0.001 0.000 0.264 7 L C -0.717 176.342 176.870 0.315 0.000 1.008 7 L CA -1.177 53.804 54.840 0.235 0.000 0.819 7 L CB 1.984 44.148 42.059 0.175 0.000 1.339 7 L HN 0.428 nan 8.230 nan 0.000 0.420 8 D N 1.381 121.907 120.400 0.211 0.000 2.348 8 D HA 0.411 5.051 4.640 0.001 0.000 0.249 8 D C -0.007 176.330 176.300 0.062 0.000 1.110 8 D CA 0.013 54.099 54.000 0.143 0.000 0.967 8 D CB 2.152 43.002 40.800 0.083 0.000 1.139 8 D HN 0.300 nan 8.370 nan 0.000 0.466 9 I N 1.664 122.192 120.570 -0.070 0.000 2.886 9 I HA 0.113 4.283 4.170 0.001 0.000 0.311 9 I C -0.309 175.650 176.117 -0.264 0.000 1.287 9 I CA -0.455 60.665 61.300 -0.301 0.000 0.995 9 I CB -0.038 37.639 38.000 -0.537 0.000 1.962 9 I HN 0.245 nan 8.210 nan 0.000 0.586 10 D N 1.594 121.886 120.400 -0.179 0.000 2.808 10 D HA 0.202 4.843 4.640 0.001 0.000 0.249 10 D C 1.115 177.298 176.300 -0.194 0.000 1.151 10 D CA -0.775 53.125 54.000 -0.167 0.000 1.089 10 D CB 0.359 41.112 40.800 -0.080 0.000 1.295 10 D HN 0.092 nan 8.370 nan 0.000 0.631 11 K N -0.842 119.448 120.400 -0.184 0.000 2.286 11 K HA -0.178 4.142 4.320 0.001 0.000 0.203 11 K C 1.413 177.940 176.600 -0.121 0.000 1.045 11 K CA 1.978 58.159 56.287 -0.177 0.000 0.935 11 K CB -0.971 31.439 32.500 -0.150 0.000 0.737 11 K HN 0.497 nan 8.250 nan 0.000 0.460 12 T N -1.427 113.071 114.554 -0.093 0.000 3.035 12 T HA -0.026 4.325 4.350 0.001 0.000 0.268 12 T C 1.537 176.193 174.700 -0.074 0.000 1.109 12 T CA 0.658 62.717 62.100 -0.067 0.000 1.119 12 T CB 0.098 68.943 68.868 -0.039 0.000 0.900 12 T HN 0.248 nan 8.240 nan 0.000 0.503 13 L N 0.371 121.536 121.223 -0.098 0.000 2.663 13 L HA 0.531 4.872 4.340 0.001 0.000 0.218 13 L C 0.701 177.498 176.870 -0.121 0.000 1.043 13 L CA 0.245 55.029 54.840 -0.095 0.000 0.876 13 L CB 0.553 42.563 42.059 -0.082 0.000 1.263 13 L HN 0.458 nan 8.230 nan 0.000 0.486 14 I N -1.085 119.379 120.570 -0.177 0.000 2.997 14 I HA 0.429 4.600 4.170 0.001 0.000 0.329 14 I C -2.482 173.531 176.117 -0.172 0.000 1.367 14 I CA -1.760 59.438 61.300 -0.171 0.000 0.902 14 I CB 0.406 38.244 38.000 -0.271 0.000 2.104 14 I HN -0.023 nan 8.210 nan 0.000 0.581 15 P HA 0.115 nan 4.420 nan 0.000 0.267 15 P C 0.976 178.229 177.300 -0.079 0.000 1.205 15 P CA 1.244 64.265 63.100 -0.132 0.000 0.765 15 P CB 1.270 32.922 31.700 -0.081 0.000 0.828 16 G N 2.925 111.672 108.800 -0.089 0.000 2.194 16 G HA2 -0.328 3.632 3.960 0.001 0.000 0.236 16 G HA3 -0.328 3.632 3.960 0.001 0.000 0.236 16 G C 0.418 175.480 174.900 0.269 0.000 0.987 16 G CA 0.257 45.410 45.100 0.088 0.000 0.635 16 G HN 0.442 nan 8.290 nan 0.000 0.520 17 Y N -0.483 119.862 120.300 0.076 0.000 4.545 17 Y HA -0.232 4.319 4.550 0.001 0.000 0.306 17 Y C 1.185 177.236 175.900 0.252 0.000 1.060 17 Y CA 1.588 59.778 58.100 0.150 0.000 1.834 17 Y CB -1.408 37.141 38.460 0.148 0.000 1.008 17 Y HN 0.615 nan 8.280 nan 0.000 0.436 18 E N 2.190 122.573 120.200 0.305 0.000 2.349 18 E HA 0.094 4.445 4.350 0.001 0.000 0.265 18 E C -1.796 174.956 176.600 0.253 0.000 1.064 18 E CA -1.297 55.265 56.400 0.271 0.000 0.886 18 E CB 0.662 30.461 29.700 0.164 0.000 1.036 18 E HN 0.001 nan 8.360 nan 0.000 0.413 19 P HA -0.122 nan 4.420 nan 0.000 0.217 19 P C 0.078 177.417 177.300 0.064 0.000 1.151 19 P CA 1.046 64.244 63.100 0.163 0.000 0.828 19 P CB 0.221 31.933 31.700 0.020 0.000 0.788 20 D N -0.082 120.347 120.400 0.049 0.000 2.170 20 D HA -0.191 4.449 4.640 0.001 0.000 0.193 20 D C -0.716 175.592 176.300 0.014 0.000 1.004 20 D CA 1.680 55.695 54.000 0.025 0.000 0.860 20 D CB -2.198 38.618 40.800 0.026 0.000 0.931 20 D HN 0.319 nan 8.370 nan 0.000 0.448 21 P HA -0.082 nan 4.420 nan 0.000 0.221 21 P C 0.929 178.219 177.300 -0.017 0.000 1.145 21 P CA 1.477 64.573 63.100 -0.005 0.000 0.795 21 P CB -0.011 31.682 31.700 -0.011 0.000 0.775 22 A N -0.659 122.153 122.820 -0.014 0.000 2.123 22 A HA -0.091 4.230 4.320 0.001 0.000 0.214 22 A C 2.189 179.770 177.584 -0.004 0.000 1.152 22 A CA 0.939 52.967 52.037 -0.016 0.000 0.728 22 A CB -0.879 18.111 19.000 -0.016 0.000 0.814 22 A HN 0.083 nan 8.150 nan 0.000 0.464 23 K N 0.316 120.715 120.400 -0.001 0.000 2.044 23 K HA -0.164 4.157 4.320 0.001 0.000 0.210 23 K C -0.976 175.616 176.600 -0.013 0.000 1.049 23 K CA 2.024 58.309 56.287 -0.002 0.000 0.927 23 K CB -0.851 31.648 32.500 -0.002 0.000 0.713 23 K HN 0.318 nan 8.250 nan 0.000 0.443 24 P HA -0.185 nan 4.420 nan 0.000 0.215 24 P C 1.169 178.444 177.300 -0.042 0.000 1.153 24 P CA 1.142 64.226 63.100 -0.028 0.000 0.853 24 P CB 0.001 31.684 31.700 -0.029 0.000 0.788 25 I N -1.143 119.397 120.570 -0.049 0.000 2.202 25 I HA -0.164 4.006 4.170 0.001 0.000 0.242 25 I C 2.249 178.321 176.117 -0.075 0.000 1.091 25 I CA 1.334 62.590 61.300 -0.074 0.000 1.368 25 I CB -1.529 36.426 38.000 -0.075 0.000 1.058 25 I HN -0.068 nan 8.210 nan 0.000 0.410 26 I N 0.948 121.493 120.570 -0.041 0.000 2.163 26 I HA -0.231 3.939 4.170 0.001 0.000 0.243 26 I C 2.545 178.639 176.117 -0.038 0.000 1.085 26 I CA 1.387 62.666 61.300 -0.035 0.000 1.347 26 I CB -1.276 36.730 38.000 0.009 0.000 1.044 26 I HN 0.251 nan 8.210 nan 0.000 0.408 27 E N 0.505 120.689 120.200 -0.027 0.000 2.077 27 E HA -0.252 4.098 4.350 0.001 0.000 0.193 27 E C 2.061 178.646 176.600 -0.025 0.000 0.989 27 E CA 1.155 57.543 56.400 -0.020 0.000 0.800 27 E CB -0.270 29.421 29.700 -0.016 0.000 0.746 27 E HN 0.590 nan 8.360 nan 0.000 0.452 28 E N 0.525 120.700 120.200 -0.042 0.000 2.072 28 E HA -0.104 4.247 4.350 0.001 0.000 0.191 28 E C 2.254 178.826 176.600 -0.047 0.000 0.985 28 E CA 0.492 56.864 56.400 -0.046 0.000 0.801 28 E CB -0.044 29.614 29.700 -0.069 0.000 0.750 28 E HN 0.146 nan 8.360 nan 0.000 0.452 29 L N 0.547 121.717 121.223 -0.087 0.000 2.083 29 L HA -0.186 4.155 4.340 0.001 0.000 0.209 29 L C 2.532 179.432 176.870 0.050 0.000 1.083 29 L CA 1.292 56.074 54.840 -0.096 0.000 0.752 29 L CB -0.260 41.668 42.059 -0.218 0.000 0.899 29 L HN 0.090 nan 8.230 nan 0.000 0.433 30 K N -0.383 120.026 120.400 0.014 0.000 2.057 30 K HA -0.089 4.232 4.320 0.001 0.000 0.206 30 K C 0.574 177.197 176.600 0.039 0.000 1.050 30 K CA 0.627 56.932 56.287 0.031 0.000 0.935 30 K CB -0.111 32.395 32.500 0.009 0.000 0.715 30 K HN 0.267 nan 8.250 nan 0.000 0.439 34 F N 1.286 121.190 119.950 -0.077 0.000 2.397 34 F HA 0.592 5.120 4.527 0.001 0.000 0.331 34 F C 0.379 176.117 175.800 -0.102 0.000 1.090 34 F CA -0.651 57.287 58.000 -0.104 0.000 1.065 34 F CB 1.493 40.400 39.000 -0.155 0.000 1.184 34 F HN -0.146 nan 8.300 nan 0.000 0.499 35 E N 3.634 123.872 120.200 0.064 0.000 2.115 35 E HA 0.294 4.645 4.350 0.001 0.000 0.282 35 E C -0.449 176.097 176.600 -0.089 0.000 0.987 35 E CA -0.219 56.177 56.400 -0.006 0.000 0.797 35 E CB 1.291 30.959 29.700 -0.053 0.000 1.086 35 E HN 0.441 nan 8.360 nan 0.000 0.397 36 I N 4.533 125.017 120.570 -0.144 0.000 2.301 36 I HA 0.163 4.334 4.170 0.001 0.000 0.292 36 I C 0.038 175.899 176.117 -0.427 0.000 1.046 36 I CA -0.404 60.711 61.300 -0.309 0.000 1.282 36 I CB 0.461 38.234 38.000 -0.377 0.000 1.409 36 I HN 0.171 nan 8.210 nan 0.000 0.484 37 I N 7.073 127.390 120.570 -0.422 0.000 2.354 37 I HA 0.281 4.452 4.170 0.001 0.000 0.286 37 I C -0.191 175.859 176.117 -0.112 0.000 1.007 37 I CA -0.539 60.587 61.300 -0.290 0.000 1.167 37 I CB 0.577 38.349 38.000 -0.381 0.000 1.320 37 I HN 0.270 nan 8.210 nan 0.000 0.458 38 F N 5.048 125.088 119.950 0.149 0.000 2.467 38 F HA 0.241 4.769 4.527 0.001 0.000 0.362 38 F C 1.058 177.025 175.800 0.277 0.000 1.090 38 F CA -0.133 57.969 58.000 0.171 0.000 1.202 38 F CB 0.205 39.270 39.000 0.108 0.000 1.113 38 F HN 0.404 nan 8.300 nan 0.000 0.541 39 N N 2.341 121.317 118.700 0.459 0.000 2.664 39 N HA 0.183 4.923 4.740 0.001 0.000 0.257 39 N C -1.259 174.406 175.510 0.258 0.000 1.108 39 N CA -0.015 53.251 53.050 0.359 0.000 0.822 39 N CB 1.235 39.933 38.487 0.351 0.000 1.199 39 N HN 0.522 nan 8.380 nan 0.000 0.529 40 S N 0.567 116.410 115.700 0.238 0.000 2.634 40 S HA 0.440 4.910 4.470 0.001 0.000 0.296 40 S C 1.125 175.806 174.600 0.134 0.000 1.104 40 S CA -0.389 57.908 58.200 0.161 0.000 0.920 40 S CB 0.890 64.167 63.200 0.129 0.000 1.111 40 S HN 0.424 nan 8.310 nan 0.000 0.493 41 S N 1.670 117.432 115.700 0.105 0.000 2.522 41 S HA 0.177 4.647 4.470 0.001 0.000 0.227 41 S C 0.510 175.188 174.600 0.130 0.000 0.986 41 S CA 0.166 58.424 58.200 0.096 0.000 0.929 41 S CB -0.419 62.841 63.200 0.100 0.000 0.769 41 S HN 0.634 nan 8.310 nan 0.000 0.529 42 K N 2.639 123.121 120.400 0.135 0.000 2.319 42 K HA 0.176 4.497 4.320 0.001 0.000 0.265 42 K C 0.703 177.394 176.600 0.152 0.000 1.000 42 K CA 0.304 56.674 56.287 0.138 0.000 0.943 42 K CB 0.328 32.898 32.500 0.118 0.000 0.950 42 K HN 0.464 nan 8.250 nan 0.000 0.485 43 T N -1.506 113.117 114.554 0.116 0.000 2.813 43 T HA 0.065 4.416 4.350 0.001 0.000 0.297 43 T C 1.256 176.029 174.700 0.121 0.000 1.036 43 T CA -0.511 61.658 62.100 0.114 0.000 1.044 43 T CB 1.195 70.081 68.868 0.030 0.000 0.993 43 T HN 0.703 nan 8.240 nan 0.000 0.535 44 R N 0.740 121.312 120.500 0.120 0.000 2.091 44 R HA -0.116 4.225 4.340 0.001 0.000 0.238 44 R C 2.497 178.778 176.300 -0.031 0.000 1.136 44 R CA 1.597 57.713 56.100 0.028 0.000 0.959 44 R CB -1.102 29.076 30.300 -0.204 0.000 0.856 44 R HN 0.838 nan 8.270 nan 0.000 0.437 45 A N 1.165 123.975 122.820 -0.017 0.000 1.883 45 A HA -0.218 4.103 4.320 0.001 0.000 0.217 45 A C 1.949 179.528 177.584 -0.008 0.000 1.186 45 A CA 1.839 53.860 52.037 -0.026 0.000 0.624 45 A CB -0.520 18.462 19.000 -0.031 0.000 0.822 45 A HN 0.576 nan 8.150 nan 0.000 0.444 46 E N -0.493 119.726 120.200 0.031 0.000 2.051 46 E HA -0.222 4.129 4.350 0.001 0.000 0.192 46 E C 2.340 179.025 176.600 0.141 0.000 0.991 46 E CA 1.381 57.849 56.400 0.112 0.000 0.799 46 E CB -0.225 29.578 29.700 0.172 0.000 0.748 46 E HN 0.725 nan 8.360 nan 0.000 0.449 47 Q N 0.582 120.392 119.800 0.016 0.000 2.119 47 Q HA -0.168 4.173 4.340 0.001 0.000 0.201 47 Q C 2.011 177.835 176.000 -0.293 0.000 0.972 47 Q CA 1.025 56.739 55.803 -0.149 0.000 0.847 47 Q CB -0.046 28.534 28.738 -0.263 0.000 0.903 47 Q HN 0.362 nan 8.270 nan 0.000 0.433 48 E N 0.069 120.093 120.200 -0.295 0.000 2.110 48 E HA -0.219 4.132 4.350 0.001 0.000 0.193 48 E C 1.736 178.260 176.600 -0.126 0.000 0.988 48 E CA 1.050 57.297 56.400 -0.254 0.000 0.804 48 E CB -0.179 29.433 29.700 -0.146 0.000 0.745 48 E HN 0.349 nan 8.360 nan 0.000 0.458 49 Y N 0.570 120.745 120.300 -0.208 0.000 2.114 49 Y HA -0.300 4.250 4.550 0.001 0.000 0.284 49 Y C 1.837 177.566 175.900 -0.285 0.000 1.143 49 Y CA 1.584 59.526 58.100 -0.263 0.000 1.135 49 Y CB -0.657 37.583 38.460 -0.368 0.000 0.980 49 Y HN -0.004 nan 8.280 nan 0.000 0.499 50 Y N 0.413 120.464 120.300 -0.415 0.000 2.181 50 Y HA -0.176 4.374 4.550 0.001 0.000 0.288 50 Y C 2.682 178.383 175.900 -0.332 0.000 1.146 50 Y CA 1.950 59.748 58.100 -0.503 0.000 1.164 50 Y CB -0.593 37.618 38.460 -0.415 0.000 0.982 50 Y HN 0.040 nan 8.280 nan 0.000 0.515 51 R N 0.133 120.573 120.500 -0.100 0.000 2.091 51 R HA -0.196 4.144 4.340 0.001 0.000 0.238 51 R C 2.291 178.560 176.300 -0.052 0.000 1.136 51 R CA 1.802 57.898 56.100 -0.008 0.000 0.959 51 R CB -0.278 29.973 30.300 -0.081 0.000 0.856 51 R HN 0.253 nan 8.270 nan 0.000 0.437 52 K N 0.619 120.948 120.400 -0.118 0.000 2.026 52 K HA -0.157 4.164 4.320 0.001 0.000 0.208 52 K C 1.778 178.309 176.600 -0.114 0.000 1.048 52 K CA 1.357 57.587 56.287 -0.094 0.000 0.929 52 K CB 0.175 32.625 32.500 -0.083 0.000 0.713 52 K HN 0.027 nan 8.250 nan 0.000 0.439 53 E N 0.599 120.667 120.200 -0.222 0.000 2.153 53 E HA -0.148 4.203 4.350 0.001 0.000 0.194 53 E C 1.781 178.322 176.600 -0.098 0.000 0.988 53 E CA 0.962 57.240 56.400 -0.203 0.000 0.811 53 E CB 0.037 29.505 29.700 -0.387 0.000 0.746 53 E HN 0.397 nan 8.360 nan 0.000 0.466 54 L N 0.215 121.403 121.223 -0.059 0.000 2.607 54 L HA 0.114 4.455 4.340 0.001 0.000 0.228 54 L C -0.000 176.881 176.870 0.019 0.000 1.123 54 L CA 0.001 54.845 54.840 0.007 0.000 0.890 54 L CB -0.128 41.975 42.059 0.073 0.000 1.103 54 L HN -0.025 nan 8.230 nan 0.000 0.468 55 E N -0.024 120.178 120.200 0.003 0.000 2.320 55 E HA -0.174 4.177 4.350 0.001 0.000 0.234 55 E C -0.600 176.014 176.600 0.024 0.000 1.183 55 E CA -0.061 56.345 56.400 0.010 0.000 0.713 55 E CB -1.368 28.335 29.700 0.006 0.000 1.226 55 E HN 0.138 nan 8.360 nan 0.000 0.382 56 V N 1.038 120.977 119.914 0.041 0.000 2.370 56 V HA 0.148 4.268 4.120 0.001 0.000 0.283 56 V C 0.855 176.970 176.094 0.036 0.000 1.023 56 V CA -0.082 62.239 62.300 0.036 0.000 0.857 56 V CB 1.553 33.420 31.823 0.074 0.000 0.985 56 V HN 0.231 nan 8.190 nan 0.000 0.443 57 E N 2.076 122.299 120.200 0.037 0.000 2.734 57 E HA 0.135 4.486 4.350 0.001 0.000 0.211 57 E C 0.385 176.997 176.600 0.021 0.000 0.991 57 E CA -0.199 56.235 56.400 0.056 0.000 1.065 57 E CB 0.907 30.655 29.700 0.079 0.000 1.047 57 E HN 0.832 nan 8.360 nan 0.000 0.470 58 T N -1.110 113.418 114.554 -0.045 0.000 2.824 58 T HA 0.354 4.705 4.350 0.001 0.000 0.277 58 T C -2.469 172.107 174.700 -0.207 0.000 0.975 58 T CA -1.960 59.982 62.100 -0.263 0.000 0.966 58 T CB 1.027 69.807 68.868 -0.146 0.000 1.054 58 T HN -0.250 nan 8.240 nan 0.000 0.533 59 P HA 0.389 nan 4.420 nan 0.000 0.272 59 P C -0.856 176.560 177.300 0.194 0.000 1.230 59 P CA -0.416 62.616 63.100 -0.112 0.000 0.788 59 P CB 0.168 31.768 31.700 -0.166 0.000 0.949 60 F N -1.030 118.995 119.950 0.125 0.000 2.643 60 F HA 0.763 5.290 4.527 0.001 0.000 0.314 60 F C -1.361 174.626 175.800 0.311 0.000 1.096 60 F CA -1.320 56.813 58.000 0.223 0.000 0.953 60 F CB 1.147 40.300 39.000 0.254 0.000 1.345 60 F HN 0.003 nan 8.300 nan 0.000 0.468 61 I N 2.269 123.100 120.570 0.434 0.000 2.498 61 I HA 0.515 4.686 4.170 0.001 0.000 0.290 61 I C -0.623 175.722 176.117 0.380 0.000 1.032 61 I CA -0.703 60.770 61.300 0.288 0.000 1.073 61 I CB 2.293 40.425 38.000 0.219 0.000 1.251 61 I HN 0.861 nan 8.210 nan 0.000 0.426 62 S N 3.124 119.048 115.700 0.375 0.000 2.648 62 S HA 0.493 4.964 4.470 0.001 0.000 0.305 62 S C -0.237 174.508 174.600 0.242 0.000 1.094 62 S CA -0.596 57.829 58.200 0.376 0.000 0.983 62 S CB 1.667 65.187 63.200 0.533 0.000 1.101 62 S HN 0.725 nan 8.310 nan 0.000 0.514 63 E N 1.371 121.698 120.200 0.213 0.000 2.183 63 E HA -0.215 4.136 4.350 0.001 0.000 0.196 63 E C -0.767 175.837 176.600 0.006 0.000 1.364 63 E CA 0.360 56.846 56.400 0.144 0.000 0.700 63 E CB -1.825 28.032 29.700 0.261 0.000 1.106 63 E HN 0.703 nan 8.360 nan 0.000 0.347 64 N N -0.953 117.720 118.700 -0.046 0.000 2.727 64 N HA -0.218 4.523 4.740 0.001 0.000 0.251 64 N C 0.686 176.135 175.510 -0.101 0.000 1.040 64 N CA 2.029 54.977 53.050 -0.171 0.000 0.712 64 N CB -1.504 36.633 38.487 -0.583 0.000 0.912 64 N HN 0.903 nan 8.380 nan 0.000 0.545 65 G N -2.122 106.667 108.800 -0.019 0.000 2.153 65 G HA2 -0.366 3.595 3.960 0.001 0.000 0.252 65 G HA3 -0.366 3.595 3.960 0.001 0.000 0.252 65 G C 1.058 175.918 174.900 -0.067 0.000 0.994 65 G CA 0.722 45.808 45.100 -0.022 0.000 0.698 65 G HN 0.517 nan 8.290 nan 0.000 0.521 66 S N -0.544 115.099 115.700 -0.096 0.000 2.453 66 S HA 0.497 4.968 4.470 0.001 0.000 0.231 66 S C 1.091 175.363 174.600 -0.546 0.000 1.005 66 S CA 1.480 59.515 58.200 -0.274 0.000 0.949 66 S CB 0.183 63.238 63.200 -0.242 0.000 0.774 66 S HN 1.887 nan 8.310 nan 0.000 0.510 67 A N 0.569 123.158 122.820 -0.385 0.000 2.547 67 A HA 0.711 5.032 4.320 0.001 0.000 0.297 67 A C -1.314 175.995 177.584 -0.458 0.000 1.056 67 A CA -0.679 51.048 52.037 -0.518 0.000 0.688 67 A CB 0.989 19.613 19.000 -0.627 0.000 1.282 67 A HN 0.222 nan 8.150 nan 0.000 0.400 68 I N 1.475 121.701 120.570 -0.574 0.000 2.378 68 I HA 0.456 4.627 4.170 0.001 0.000 0.291 68 I C -1.316 174.351 176.117 -0.751 0.000 0.992 68 I CA -0.324 60.701 61.300 -0.459 0.000 1.154 68 I CB 1.466 39.293 38.000 -0.288 0.000 1.315 68 I HN 0.546 nan 8.210 nan 0.000 0.448 69 F N 6.733 126.386 119.950 -0.494 0.000 2.426 69 F HA 0.535 5.062 4.527 0.001 0.000 0.348 69 F C 0.069 175.626 175.800 -0.406 0.000 1.124 69 F CA -0.504 57.160 58.000 -0.560 0.000 1.008 69 F CB 1.164 39.478 39.000 -1.144 0.000 1.139 69 F HN 0.167 nan 8.300 nan 0.000 0.452 70 I N 5.275 125.782 120.570 -0.105 0.000 2.382 70 I HA 0.324 4.495 4.170 0.001 0.000 0.285 70 I C -2.433 173.698 176.117 0.022 0.000 1.007 70 I CA -2.286 58.969 61.300 -0.076 0.000 1.142 70 I CB 1.623 39.590 38.000 -0.054 0.000 1.289 70 I HN 0.277 nan 8.210 nan 0.000 0.453 71 P HA -0.031 nan 4.420 nan 0.000 0.264 71 P C -0.699 176.674 177.300 0.121 0.000 1.183 71 P CA -0.072 63.086 63.100 0.097 0.000 0.763 71 P CB 0.332 32.091 31.700 0.097 0.000 0.807 72 K N 2.581 123.048 120.400 0.112 0.000 2.504 72 K HA 0.099 4.419 4.320 0.001 0.000 0.278 72 K C 1.368 178.032 176.600 0.107 0.000 1.025 72 K CA 1.094 57.444 56.287 0.105 0.000 1.093 72 K CB -0.678 31.874 32.500 0.086 0.000 0.873 72 K HN 0.852 nan 8.250 nan 0.000 0.483 73 G N 2.470 111.339 108.800 0.115 0.000 2.179 73 G HA2 -0.349 3.611 3.960 0.001 0.000 0.257 73 G HA3 -0.349 3.611 3.960 0.001 0.000 0.257 73 G C 0.445 175.385 174.900 0.066 0.000 1.010 73 G CA 0.681 45.837 45.100 0.093 0.000 0.736 73 G HN 0.825 nan 8.290 nan 0.000 0.513 74 Y N -0.032 120.231 120.300 -0.062 0.000 2.181 74 Y HA 0.309 4.860 4.550 0.001 0.000 0.288 74 Y C 1.215 176.906 175.900 -0.347 0.000 1.146 74 Y CA 1.209 59.161 58.100 -0.247 0.000 1.164 74 Y CB -0.024 38.188 38.460 -0.414 0.000 0.982 74 Y HN 0.232 nan 8.280 nan 0.000 0.515 75 F N 3.088 123.054 119.950 0.026 0.000 2.410 75 F HA 0.345 4.872 4.527 0.000 0.000 0.349 75 F C -1.258 174.518 175.800 -0.041 0.000 1.117 75 F CA -2.359 55.609 58.000 -0.053 0.000 1.104 75 F CB 0.138 39.178 39.000 0.068 0.000 1.122 75 F HN 0.022 nan 8.300 nan 0.000 0.483 84 V N 1.502 121.425 119.914 0.015 0.000 2.368 84 V HA 0.752 4.872 4.120 0.001 0.000 0.266 84 V C 1.283 177.396 176.094 0.032 0.000 1.045 84 V CA 0.791 63.109 62.300 0.029 0.000 0.899 84 V CB 1.121 32.963 31.823 0.031 0.000 1.006 84 V HN 1.257 nan 8.190 nan 0.000 0.470 85 G N 3.137 111.963 108.800 0.044 0.000 2.492 85 G HA2 0.306 4.267 3.960 0.001 0.000 0.214 85 G HA3 0.306 4.267 3.960 0.001 0.000 0.214 85 G C 0.950 175.883 174.900 0.056 0.000 1.147 85 G CA 1.298 46.426 45.100 0.047 0.000 0.809 85 G HN 2.259 nan 8.290 nan 0.000 0.533 86 N N -2.580 116.162 118.700 0.069 0.000 2.741 86 N HA -0.067 4.673 4.740 0.001 0.000 0.250 86 N C 0.425 175.977 175.510 0.070 0.000 1.115 86 N CA 1.349 54.440 53.050 0.068 0.000 0.724 86 N CB -2.567 nan 38.487 nan 0.000 1.090 86 N HN 1.630 nan 8.380 nan 0.000 0.558 87 Y N -0.640 119.710 120.300 0.084 0.000 2.365 87 Y HA 0.707 5.257 4.550 0.001 0.000 0.340 87 Y C 1.349 177.284 175.900 0.059 0.000 1.016 87 Y CA -0.242 57.899 58.100 0.068 0.000 1.196 87 Y CB 0.460 38.969 38.460 0.082 0.000 1.167 87 Y HN 0.521 nan 8.280 nan 0.000 0.509 88 I N 2.316 122.908 120.570 0.037 0.000 4.032 88 I HA 0.109 4.279 4.170 0.001 0.000 0.313 88 I C -0.373 175.725 176.117 -0.032 0.000 1.272 88 I CA 0.471 61.793 61.300 0.037 0.000 1.307 88 I CB 1.013 39.062 38.000 0.081 0.000 1.155 88 I HN 0.440 nan 8.210 nan 0.000 0.431 89 V N 2.850 122.718 119.914 -0.077 0.000 2.577 89 V HA 0.423 4.544 4.120 0.001 0.000 0.303 89 V C -0.497 175.457 176.094 -0.233 0.000 1.042 89 V CA -0.475 61.676 62.300 -0.248 0.000 0.872 89 V CB 2.484 34.208 31.823 -0.165 0.000 0.998 89 V HN 0.030 nan 8.190 nan 0.000 0.423 90 I N 4.025 124.392 120.570 -0.339 0.000 2.359 90 I HA 0.380 4.550 4.170 0.001 0.000 0.284 90 I C 0.166 176.109 176.117 -0.290 0.000 1.018 90 I CA -0.271 60.891 61.300 -0.231 0.000 1.173 90 I CB 1.235 39.122 38.000 -0.188 0.000 1.326 90 I HN 0.635 nan 8.210 nan 0.000 0.462 91 E N 6.805 126.880 120.200 -0.208 0.000 2.167 91 E HA 0.290 4.641 4.350 0.001 0.000 0.284 91 E C 0.240 176.724 176.600 -0.195 0.000 1.016 91 E CA -0.207 56.046 56.400 -0.244 0.000 0.817 91 E CB 1.795 31.437 29.700 -0.097 0.000 1.080 91 E HN 0.625 nan 8.360 nan 0.000 0.397 92 L N 1.676 122.747 121.223 -0.254 0.000 2.717 92 L HA 0.248 4.589 4.340 0.001 0.000 0.239 92 L C 1.212 178.008 176.870 -0.125 0.000 1.086 92 L CA -0.103 54.644 54.840 -0.154 0.000 0.897 92 L CB 0.429 42.410 42.059 -0.131 0.000 1.214 92 L HN 0.509 nan 8.230 nan 0.000 0.508 93 G N 0.376 109.061 108.800 -0.192 0.000 2.695 93 G HA2 0.617 4.577 3.960 0.001 0.000 0.213 93 G HA3 0.617 4.577 3.960 0.001 0.000 0.213 93 G C -0.374 174.545 174.900 0.032 0.000 1.406 93 G CA -0.483 44.579 45.100 -0.063 0.000 1.049 93 G HN -0.064 nan 8.290 nan 0.000 0.573 94 I N -0.333 120.324 120.570 0.146 0.000 2.693 94 I HA 0.391 4.562 4.170 0.001 0.000 0.303 94 I C -0.014 176.285 176.117 0.303 0.000 1.025 94 I CA -0.837 60.571 61.300 0.181 0.000 1.086 94 I CB 2.265 40.346 38.000 0.136 0.000 1.268 94 I HN 0.283 nan 8.210 nan 0.000 0.440 95 R N 2.004 122.642 120.500 0.230 0.000 2.590 95 R HA 0.074 4.415 4.340 0.001 0.000 0.274 95 R C 1.013 177.387 176.300 0.123 0.000 1.061 95 R CA -0.247 55.950 56.100 0.162 0.000 1.081 95 R CB 0.871 31.227 30.300 0.094 0.000 0.984 95 R HN 0.524 nan 8.270 nan 0.000 0.448 96 V N 3.345 123.291 119.914 0.053 0.000 2.568 96 V HA -0.239 3.881 4.120 0.001 0.000 0.253 96 V C 1.795 177.912 176.094 0.038 0.000 1.072 96 V CA 2.066 64.393 62.300 0.046 0.000 1.084 96 V CB -0.412 31.410 31.823 -0.001 0.000 0.676 96 V HN 0.812 nan 8.190 nan 0.000 0.469 97 E N 0.308 120.529 120.200 0.035 0.000 2.118 97 E HA -0.284 4.066 4.350 0.001 0.000 0.195 97 E C 2.057 178.689 176.600 0.053 0.000 0.992 97 E CA 1.574 57.996 56.400 0.038 0.000 0.804 97 E CB -0.520 29.200 29.700 0.034 0.000 0.741 97 E HN 0.626 nan 8.360 nan 0.000 0.458 98 K N 0.547 121.000 120.400 0.088 0.000 2.097 98 K HA 0.021 4.341 4.320 0.001 0.000 0.205 98 K C 2.434 179.120 176.600 0.144 0.000 1.050 98 K CA 0.980 57.348 56.287 0.135 0.000 0.938 98 K CB -0.145 32.460 32.500 0.174 0.000 0.718 98 K HN 0.125 nan 8.250 nan 0.000 0.442 99 I N 0.809 121.440 120.570 0.102 0.000 2.226 99 I HA -0.265 3.906 4.170 0.001 0.000 0.245 99 I C 2.317 178.298 176.117 -0.226 0.000 1.100 99 I CA 1.275 62.508 61.300 -0.112 0.000 1.374 99 I CB -0.196 37.761 38.000 -0.071 0.000 1.057 99 I HN 0.116 nan 8.210 nan 0.000 0.413 100 R N 0.607 121.038 120.500 -0.114 0.000 2.148 100 R HA -0.130 4.211 4.340 0.001 0.000 0.227 100 R C 2.087 178.350 176.300 -0.061 0.000 1.103 100 R CA 1.038 57.075 56.100 -0.106 0.000 0.983 100 R CB -0.150 30.155 30.300 0.008 0.000 0.874 100 R HN 0.459 nan 8.270 nan 0.000 0.451 101 E N 0.158 120.343 120.200 -0.025 0.000 2.106 101 E HA -0.219 4.131 4.350 0.001 0.000 0.192 101 E C 1.745 178.332 176.600 -0.022 0.000 0.984 101 E CA 1.075 57.478 56.400 0.005 0.000 0.806 101 E CB 0.093 29.817 29.700 0.040 0.000 0.750 101 E HN 0.232 nan 8.360 nan 0.000 0.458 102 E N 1.139 121.287 120.200 -0.086 0.000 2.076 102 E HA -0.080 4.270 4.350 0.001 0.000 0.190 102 E C 1.931 178.417 176.600 -0.190 0.000 0.979 102 E CA 0.615 56.930 56.400 -0.140 0.000 0.807 102 E CB -0.096 29.405 29.700 -0.332 0.000 0.761 102 E HN 0.160 nan 8.360 nan 0.000 0.454 103 L N 0.368 121.420 121.223 -0.286 0.000 2.191 103 L HA -0.132 4.208 4.340 0.001 0.000 0.212 103 L C 2.342 179.168 176.870 -0.073 0.000 1.103 103 L CA 1.120 55.776 54.840 -0.308 0.000 0.769 103 L CB -0.397 41.240 42.059 -0.704 0.000 0.908 103 L HN 0.111 nan 8.230 nan 0.000 0.438 104 K N 1.124 121.519 120.400 -0.008 0.000 2.097 104 K HA -0.178 4.142 4.320 0.001 0.000 0.206 104 K C 1.868 178.500 176.600 0.054 0.000 1.049 104 K CA 1.546 57.874 56.287 0.067 0.000 0.933 104 K CB -0.047 32.486 32.500 0.056 0.000 0.717 104 K HN 0.158 nan 8.250 nan 0.000 0.442 105 K N -0.175 120.243 120.400 0.031 0.000 2.365 105 K HA 0.011 4.332 4.320 0.001 0.000 0.199 105 K C 1.383 178.033 176.600 0.083 0.000 1.045 105 K CA 0.954 57.270 56.287 0.048 0.000 0.962 105 K CB 0.105 32.629 32.500 0.040 0.000 0.759 105 K HN 0.190 nan 8.250 nan 0.000 0.469 106 L N -0.515 120.761 121.223 0.088 0.000 2.701 106 L HA 0.116 4.457 4.340 0.001 0.000 0.238 106 L C 2.139 179.133 176.870 0.207 0.000 1.106 106 L CA -0.024 54.934 54.840 0.196 0.000 0.898 106 L CB -0.022 42.108 42.059 0.118 0.000 1.188 106 L HN 0.132 nan 8.230 nan 0.000 0.508 107 E N 1.497 121.778 120.200 0.135 0.000 2.065 107 E HA -0.272 4.079 4.350 0.001 0.000 0.201 107 E C 1.609 178.269 176.600 0.100 0.000 1.016 107 E CA 2.019 58.502 56.400 0.139 0.000 0.818 107 E CB 0.179 29.962 29.700 0.138 0.000 0.749 107 E HN 0.480 nan 8.360 nan 0.000 0.453 108 N N 0.210 118.952 118.700 0.071 0.000 2.207 108 N HA -0.085 4.656 4.740 0.001 0.000 0.182 108 N C 2.116 177.626 175.510 -0.000 0.000 1.020 108 N CA 1.027 54.097 53.050 0.033 0.000 0.858 108 N CB -0.219 38.279 38.487 0.019 0.000 0.991 108 N HN 0.285 nan 8.380 nan 0.000 0.427 109 I N -0.028 120.525 120.570 -0.028 0.000 2.208 109 I HA -0.258 3.912 4.170 0.001 0.000 0.245 109 I C 0.942 176.831 176.117 -0.380 0.000 1.097 109 I CA 1.412 62.572 61.300 -0.234 0.000 1.363 109 I CB -0.188 37.605 38.000 -0.345 0.000 1.051 109 I HN 0.097 nan 8.210 nan 0.000 0.413 110 Y N 0.296 120.638 120.300 0.070 0.000 2.507 110 Y HA 0.378 4.929 4.550 0.001 0.000 0.254 110 Y C 1.536 177.491 175.900 0.091 0.000 1.171 110 Y CA -0.059 58.105 58.100 0.107 0.000 1.238 110 Y CB 0.181 38.710 38.460 0.115 0.000 1.148 110 Y HN 0.179 nan 8.280 nan 0.000 0.525 111 G N 1.667 110.553 108.800 0.145 0.000 2.356 111 G HA2 -0.304 3.657 3.960 0.001 0.000 0.296 111 G HA3 -0.304 3.657 3.960 0.001 0.000 0.296 111 G C -0.079 174.875 174.900 0.091 0.000 1.022 111 G CA 0.008 45.170 45.100 0.103 0.000 0.961 111 G HN 0.341 nan 8.290 nan 0.000 0.510 112 L N -0.385 120.877 121.223 0.065 0.000 2.380 112 L HA 0.434 4.774 4.340 0.001 0.000 0.273 112 L C 0.691 177.557 176.870 -0.007 0.000 1.138 112 L CA -0.014 54.827 54.840 0.002 0.000 0.832 112 L CB 0.786 42.820 42.059 -0.043 0.000 1.124 112 L HN 0.023 nan 8.230 nan 0.000 0.454 113 K N 3.976 124.341 120.400 -0.059 0.000 2.397 113 K HA 0.548 4.869 4.320 0.001 0.000 0.253 113 K C -1.272 175.224 176.600 -0.173 0.000 0.932 113 K CA -0.578 55.610 56.287 -0.164 0.000 0.795 113 K CB 2.466 34.920 32.500 -0.077 0.000 1.159 113 K HN 0.478 nan 8.250 nan 0.000 0.424 114 Y N -1.842 118.362 120.300 -0.160 0.000 2.829 114 Y HA 0.274 4.824 4.550 0.001 0.000 0.322 114 Y C 1.064 176.918 175.900 -0.076 0.000 1.357 114 Y CA -1.190 56.647 58.100 -0.440 0.000 1.081 114 Y CB 0.073 38.316 38.460 -0.361 0.000 1.339 114 Y HN 0.365 nan 8.280 nan 0.000 0.469 115 Y N 0.831 121.218 120.300 0.144 0.000 2.128 115 Y HA -0.097 4.454 4.550 0.001 0.000 0.284 115 Y C 2.549 178.537 175.900 0.147 0.000 1.154 115 Y CA 2.223 60.471 58.100 0.245 0.000 1.149 115 Y CB -0.660 37.912 38.460 0.186 0.000 0.976 115 Y HN 0.958 nan 8.280 nan 0.000 0.505 116 G N 0.036 109.064 108.800 0.379 0.000 2.470 116 G HA2 -0.269 3.691 3.960 0.001 0.000 0.220 116 G HA3 -0.269 3.691 3.960 0.001 0.000 0.220 116 G C 1.023 175.929 174.900 0.009 0.000 1.121 116 G CA 1.242 46.486 45.100 0.239 0.000 0.766 116 G HN 0.509 nan 8.290 nan 0.000 0.553 117 N N -0.798 117.720 118.700 -0.304 0.000 2.291 117 N HA 0.168 4.909 4.740 0.001 0.000 0.244 117 N C -0.484 174.912 175.510 -0.189 0.000 1.216 117 N CA -0.336 52.527 53.050 -0.312 0.000 0.879 117 N CB 0.542 38.697 38.487 -0.554 0.000 1.167 117 N HN -0.030 nan 8.380 nan 0.000 0.515 118 S N -0.144 115.517 115.700 -0.065 0.000 2.542 118 S HA 0.577 5.048 4.470 0.001 0.000 0.293 118 S C -0.099 174.509 174.600 0.013 0.000 1.089 118 S CA -0.686 57.524 58.200 0.016 0.000 0.961 118 S CB 1.874 65.168 63.200 0.156 0.000 1.062 118 S HN 0.414 nan 8.310 nan 0.000 0.483 119 T N -0.203 114.332 114.554 -0.031 0.000 2.849 119 T HA 0.369 4.719 4.350 0.001 0.000 0.284 119 T C 1.002 175.669 174.700 -0.054 0.000 1.004 119 T CA -0.624 61.451 62.100 -0.042 0.000 1.021 119 T CB 0.488 69.315 68.868 -0.068 0.000 1.013 119 T HN 0.526 nan 8.240 nan 0.000 0.527 120 K N 0.201 120.576 120.400 -0.042 0.000 2.152 120 K HA -0.163 4.158 4.320 0.001 0.000 0.206 120 K C 2.266 178.802 176.600 -0.107 0.000 1.048 120 K CA 1.663 57.921 56.287 -0.048 0.000 0.933 120 K CB -0.121 32.357 32.500 -0.037 0.000 0.721 120 K HN 0.842 nan 8.250 nan 0.000 0.447 121 E N 1.389 121.515 120.200 -0.124 0.000 2.072 121 E HA -0.217 4.134 4.350 0.001 0.000 0.191 121 E C 1.624 178.068 176.600 -0.260 0.000 0.985 121 E CA 1.275 57.577 56.400 -0.163 0.000 0.801 121 E CB 0.167 29.783 29.700 -0.140 0.000 0.750 121 E HN 0.283 nan 8.360 nan 0.000 0.452 122 E N 0.321 120.338 120.200 -0.304 0.000 2.077 122 E HA -0.168 4.183 4.350 0.001 0.000 0.193 122 E C 2.157 178.341 176.600 -0.694 0.000 0.989 122 E CA 1.262 57.325 56.400 -0.562 0.000 0.800 122 E CB -0.052 29.392 29.700 -0.427 0.000 0.746 122 E HN 0.372 nan 8.360 nan 0.000 0.452 123 I N 1.070 121.415 120.570 -0.376 0.000 2.226 123 I HA -0.269 3.902 4.170 0.001 0.000 0.245 123 I C 2.151 178.055 176.117 -0.354 0.000 1.100 123 I CA 1.238 62.300 61.300 -0.397 0.000 1.374 123 I CB -0.243 37.648 38.000 -0.181 0.000 1.057 123 I HN 0.118 nan 8.210 nan 0.000 0.413 124 E N 0.924 120.969 120.200 -0.258 0.000 2.110 124 E HA -0.224 4.126 4.350 0.001 0.000 0.193 124 E C 2.163 178.637 176.600 -0.209 0.000 0.988 124 E CA 1.141 57.422 56.400 -0.199 0.000 0.804 124 E CB 0.026 29.628 29.700 -0.163 0.000 0.745 124 E HN 0.452 nan 8.360 nan 0.000 0.458 125 K N 0.139 120.355 120.400 -0.307 0.000 2.025 125 K HA -0.102 4.218 4.320 0.001 0.000 0.207 125 K C 1.969 178.449 176.600 -0.200 0.000 1.049 125 K CA 1.231 57.342 56.287 -0.293 0.000 0.933 125 K CB -0.215 32.024 32.500 -0.436 0.000 0.714 125 K HN 0.111 nan 8.250 nan 0.000 0.438 126 F N 1.025 120.811 119.950 -0.273 0.000 2.102 126 F HA -0.233 4.294 4.527 0.001 0.000 0.298 126 F C 2.894 178.639 175.800 -0.091 0.000 1.105 126 F CA 1.337 59.160 58.000 -0.294 0.000 1.239 126 F CB -0.376 38.131 39.000 -0.822 0.000 0.991 126 F HN 0.211 nan 8.300 nan 0.000 0.474 127 T N -2.711 111.853 114.554 0.018 0.000 3.031 127 T HA 0.473 4.824 4.350 0.001 0.000 0.254 127 T C 1.167 175.975 174.700 0.181 0.000 1.060 127 T CA 0.453 62.668 62.100 0.192 0.000 1.135 127 T CB -0.095 68.843 68.868 0.117 0.000 0.896 127 T HN 0.500 nan 8.240 nan 0.000 0.472 131 P HA -0.207 nan 4.420 nan 0.000 0.216 131 P C 1.109 178.345 177.300 -0.106 0.000 1.150 131 P CA 1.198 64.232 63.100 -0.109 0.000 0.843 131 P CB 0.252 31.898 31.700 -0.091 0.000 0.787 132 E N -0.122 120.007 120.200 -0.118 0.000 2.418 132 E HA -0.101 4.250 4.350 0.001 0.000 0.197 132 E C 1.611 178.107 176.600 -0.173 0.000 1.026 132 E CA 0.919 57.238 56.400 -0.135 0.000 0.862 132 E CB -0.887 28.730 29.700 -0.138 0.000 0.799 132 E HN 0.326 nan 8.360 nan 0.000 0.518 133 L N 0.545 121.672 121.223 -0.160 0.000 2.513 133 L HA 0.055 4.395 4.340 0.001 0.000 0.222 133 L C 2.366 179.192 176.870 -0.073 0.000 1.096 133 L CA -0.071 54.677 54.840 -0.153 0.000 0.857 133 L CB 0.147 42.146 42.059 -0.100 0.000 1.026 133 L HN -0.081 nan 8.230 nan 0.000 0.469 134 V N 1.128 121.008 119.914 -0.056 0.000 2.324 134 V HA -0.200 3.921 4.120 0.001 0.000 0.250 134 V C -0.126 175.978 176.094 0.015 0.000 1.060 134 V CA 2.120 64.428 62.300 0.012 0.000 1.042 134 V CB -1.449 30.373 31.823 -0.002 0.000 0.650 134 V HN 0.347 nan 8.190 nan 0.000 0.450 135 P HA -0.125 nan 4.420 nan 0.000 0.218 135 P C 1.808 179.078 177.300 -0.050 0.000 1.148 135 P CA 1.320 64.398 63.100 -0.036 0.000 0.822 135 P CB -0.048 31.617 31.700 -0.057 0.000 0.784 136 L N -1.909 119.274 121.223 -0.066 0.000 2.109 136 L HA -0.019 4.322 4.340 0.001 0.000 0.207 136 L C 1.556 178.397 176.870 -0.049 0.000 1.086 136 L CA 0.345 55.147 54.840 -0.063 0.000 0.760 136 L CB -1.075 40.935 42.059 -0.082 0.000 0.910 136 L HN -0.062 nan 8.230 nan 0.000 0.437 140 R N 1.048 121.470 120.500 -0.129 0.000 2.357 140 R HA 0.284 4.625 4.340 0.001 0.000 0.296 140 R C 0.559 176.785 176.300 -0.123 0.000 1.052 140 R CA -0.104 55.928 56.100 -0.114 0.000 0.988 140 R CB 1.066 31.289 30.300 -0.128 0.000 1.025 140 R HN 0.383 nan 8.270 nan 0.000 0.469 141 E N 1.080 121.169 120.200 -0.185 0.000 2.421 141 E HA 0.037 4.388 4.350 0.001 0.000 0.209 141 E C 0.068 176.289 176.600 -0.632 0.000 0.871 141 E CA 0.465 56.574 56.400 -0.485 0.000 1.064 141 E CB 0.577 29.813 29.700 -0.773 0.000 1.075 141 E HN 0.601 nan 8.360 nan 0.000 0.513 142 Y N 0.234 120.586 120.300 0.086 0.000 2.767 142 Y HA 0.269 4.820 4.550 0.001 0.000 0.254 142 Y C 0.164 176.132 175.900 0.114 0.000 1.133 142 Y CA -0.504 57.655 58.100 0.099 0.000 1.225 142 Y CB 1.147 39.671 38.460 0.107 0.000 1.312 142 Y HN -0.059 nan 8.280 nan 0.000 0.560 143 S N -1.428 114.388 115.700 0.193 0.000 2.611 143 S HA 0.631 5.102 4.470 0.001 0.000 0.268 143 S C -1.504 173.154 174.600 0.095 0.000 1.156 143 S CA -0.966 57.335 58.200 0.168 0.000 0.817 143 S CB 3.116 66.431 63.200 0.193 0.000 1.122 143 S HN -0.027 nan 8.310 nan 0.000 0.466 144 E N 0.144 120.390 120.200 0.076 0.000 2.369 144 E HA 0.681 5.032 4.350 0.001 0.000 0.270 144 E C -1.282 175.350 176.600 0.055 0.000 0.909 144 E CA -0.596 55.837 56.400 0.055 0.000 0.775 144 E CB 2.418 32.049 29.700 -0.115 0.000 1.270 144 E HN 0.744 nan 8.360 nan 0.000 0.445 145 T N 1.965 116.524 114.554 0.009 0.000 2.812 145 T HA 0.420 4.770 4.350 0.001 0.000 0.282 145 T C -0.019 174.308 174.700 -0.622 0.000 0.990 145 T CA -0.610 61.385 62.100 -0.176 0.000 0.960 145 T CB 0.495 69.305 68.868 -0.096 0.000 0.948 145 T HN 0.175 nan 8.240 nan 0.000 0.438 146 I N 4.412 124.790 120.570 -0.320 0.000 2.322 146 I HA 0.244 4.415 4.170 0.001 0.000 0.292 146 I C 0.612 176.562 176.117 -0.279 0.000 1.060 146 I CA -0.521 60.587 61.300 -0.320 0.000 1.309 146 I CB -0.087 37.817 38.000 -0.161 0.000 1.415 146 I HN 0.755 nan 8.210 nan 0.000 0.492 147 F N 4.012 123.728 119.950 -0.389 0.000 2.335 147 F HA 0.023 4.550 4.527 0.001 0.000 0.296 147 F C 1.135 176.629 175.800 -0.511 0.000 1.091 147 F CA 0.086 57.615 58.000 -0.784 0.000 1.399 147 F CB 0.423 38.515 39.000 -1.513 0.000 1.067 147 F HN 0.548 nan 8.300 nan 0.000 0.520 148 E N -1.111 118.962 120.200 -0.212 0.000 2.416 148 E HA 0.395 4.745 4.350 0.001 0.000 0.280 148 E C -1.788 174.829 176.600 0.029 0.000 1.055 148 E CA -1.146 55.103 56.400 -0.253 0.000 0.825 148 E CB 1.344 30.855 29.700 -0.315 0.000 1.312 148 E HN 0.110 nan 8.360 nan 0.000 0.452 149 W N 0.259 121.564 121.300 0.009 0.000 3.137 149 W HA 0.574 5.234 4.660 0.001 0.000 0.324 149 W C -0.120 176.467 176.519 0.112 0.000 1.253 149 W CA -0.318 57.039 57.345 0.019 0.000 1.183 149 W CB 1.018 30.503 29.460 0.041 0.000 1.424 149 W HN 0.542 nan 8.180 nan 0.000 0.566 150 S N -0.058 115.831 115.700 0.315 0.000 2.524 150 S HA 0.328 4.799 4.470 0.001 0.000 0.215 150 S C 0.321 175.109 174.600 0.314 0.000 0.986 150 S CA -0.146 58.180 58.200 0.210 0.000 0.911 150 S CB 0.200 63.477 63.200 0.129 0.000 0.805 150 S HN 0.570 nan 8.310 nan 0.000 0.501 151 R N 0.508 121.326 120.500 0.529 0.000 2.643 151 R HA 0.339 4.680 4.340 0.001 0.000 0.269 151 R C -2.072 174.635 176.300 0.678 0.000 1.037 151 R CA -0.479 55.920 56.100 0.497 0.000 0.894 151 R CB 1.198 31.675 30.300 0.295 0.000 1.238 151 R HN 0.080 nan 8.270 nan 0.000 0.459 152 D N 0.521 121.185 120.400 0.440 0.000 2.348 152 D HA 0.382 5.022 4.640 0.001 0.000 0.249 152 D C 0.858 177.235 176.300 0.127 0.000 1.110 152 D CA 1.056 55.162 54.000 0.175 0.000 0.967 152 D CB 1.683 42.532 40.800 0.081 0.000 1.139 152 D HN 0.811 nan 8.370 nan 0.000 0.466 153 G N 0.390 109.030 108.800 -0.266 0.000 2.284 153 G HA2 -0.205 3.756 3.960 0.001 0.000 0.201 153 G HA3 -0.205 3.756 3.960 0.001 0.000 0.201 153 G C 1.001 175.570 174.900 -0.551 0.000 0.998 153 G CA 0.234 45.189 45.100 -0.241 0.000 0.651 153 G HN 0.592 nan 8.290 nan 0.000 0.489 154 W N 1.405 122.168 121.300 -0.895 0.000 2.425 154 W HA 0.185 4.845 4.660 0.001 0.000 0.277 154 W C 1.282 177.421 176.519 -0.634 0.000 1.231 154 W CA 1.377 58.081 57.345 -1.070 0.000 1.248 154 W CB -0.636 28.144 29.460 -1.133 0.000 1.117 154 W HN 0.350 nan 8.180 nan 0.000 0.568 155 E N 1.538 120.910 120.200 -1.380 0.000 2.051 155 E HA -0.218 4.133 4.350 0.001 0.000 0.192 155 E C 1.823 178.078 176.600 -0.575 0.000 0.991 155 E CA 2.271 57.977 56.400 -1.156 0.000 0.799 155 E CB -0.539 28.299 29.700 -1.437 0.000 0.748 155 E HN 0.112 nan 8.360 nan 0.000 0.449 156 E N 0.192 120.096 120.200 -0.494 0.000 2.110 156 E HA -0.127 4.223 4.350 0.001 0.000 0.193 156 E C 2.121 178.603 176.600 -0.197 0.000 0.988 156 E CA 0.790 57.016 56.400 -0.291 0.000 0.804 156 E CB -0.395 29.163 29.700 -0.236 0.000 0.745 156 E HN 0.080 nan 8.360 nan 0.000 0.458 157 V N 0.764 120.556 119.914 -0.202 0.000 2.295 157 V HA -0.249 3.871 4.120 0.001 0.000 0.246 157 V C 2.273 178.332 176.094 -0.059 0.000 1.049 157 V CA 1.523 63.760 62.300 -0.105 0.000 1.024 157 V CB -0.513 31.248 31.823 -0.102 0.000 0.648 157 V HN 0.236 nan 8.190 nan 0.000 0.447 158 L N -0.464 120.705 121.223 -0.092 0.000 2.046 158 L HA -0.153 4.188 4.340 0.001 0.000 0.208 158 L C 2.479 179.402 176.870 0.087 0.000 1.077 158 L CA 1.175 56.012 54.840 -0.005 0.000 0.747 158 L CB -0.588 41.420 42.059 -0.084 0.000 0.896 158 L HN 0.199 nan 8.230 nan 0.000 0.432 159 V N -0.223 119.668 119.914 -0.040 0.000 2.407 159 V HA -0.272 3.849 4.120 0.001 0.000 0.248 159 V C 2.338 178.415 176.094 -0.029 0.000 1.055 159 V CA 1.741 64.014 62.300 -0.046 0.000 1.049 159 V CB -0.509 31.247 31.823 -0.112 0.000 0.662 159 V HN 0.471 nan 8.190 nan 0.000 0.455 160 E N 0.416 120.598 120.200 -0.030 0.000 2.110 160 E HA -0.155 4.195 4.350 0.001 0.000 0.193 160 E C 2.183 178.783 176.600 0.001 0.000 0.988 160 E CA 1.193 57.579 56.400 -0.023 0.000 0.804 160 E CB -0.393 29.294 29.700 -0.022 0.000 0.745 160 E HN 0.649 nan 8.360 nan 0.000 0.458 161 G N -0.242 108.599 108.800 0.068 0.000 2.848 161 G HA2 0.087 4.048 3.960 0.001 0.000 0.208 161 G HA3 0.087 4.048 3.960 0.001 0.000 0.208 161 G C 1.010 175.869 174.900 -0.068 0.000 1.152 161 G CA 0.333 45.499 45.100 0.112 0.000 0.789 161 G HN 0.404 nan 8.290 nan 0.000 0.531 162 G N -1.430 107.306 108.800 -0.107 0.000 2.141 162 G HA2 -0.245 3.716 3.960 0.001 0.000 0.231 162 G HA3 -0.245 3.716 3.960 0.001 0.000 0.231 162 G C 0.121 174.788 174.900 -0.389 0.000 0.984 162 G CA -0.019 44.920 45.100 -0.267 0.000 0.660 162 G HN 0.319 nan 8.290 nan 0.000 0.525 163 F N 0.357 120.246 119.950 -0.102 0.000 2.457 163 F HA 0.712 5.239 4.527 0.001 0.000 0.330 163 F C 0.923 176.610 175.800 -0.187 0.000 1.069 163 F CA -0.683 57.238 58.000 -0.132 0.000 1.009 163 F CB 1.093 40.028 39.000 -0.109 0.000 1.276 163 F HN -0.173 nan 8.300 nan 0.000 0.492 164 K N 0.722 121.070 120.400 -0.087 0.000 2.164 164 K HA 0.678 4.999 4.320 0.001 0.000 0.258 164 K C -1.539 174.955 176.600 -0.176 0.000 0.951 164 K CA -0.800 55.331 56.287 -0.260 0.000 0.844 164 K CB 2.246 34.373 32.500 -0.622 0.000 1.099 164 K HN 0.284 nan 8.250 nan 0.000 0.435 165 V N 2.971 122.835 119.914 -0.084 0.000 2.380 165 V HA 0.256 4.376 4.120 0.001 0.000 0.286 165 V C -0.408 175.747 176.094 0.102 0.000 1.015 165 V CA -0.597 61.700 62.300 -0.006 0.000 0.834 165 V CB 1.384 33.083 31.823 -0.208 0.000 1.009 165 V HN 0.848 nan 8.190 nan 0.000 0.428 169 S N -0.915 114.768 115.700 -0.027 0.000 2.423 169 S HA -0.014 4.457 4.470 0.001 0.000 0.231 169 S C 1.817 176.342 174.600 -0.126 0.000 1.014 169 S CA 1.905 60.064 58.200 -0.068 0.000 0.965 169 S CB 0.146 63.319 63.200 -0.046 0.000 0.785 169 S HN 0.686 nan 8.310 nan 0.000 0.495 170 R N -1.261 119.133 120.500 -0.177 0.000 2.663 170 R HA 0.411 4.751 4.340 0.001 0.000 0.199 170 R C -0.878 175.092 176.300 -0.549 0.000 0.870 170 R CA -0.052 55.789 56.100 -0.433 0.000 1.040 170 R CB 0.617 30.522 30.300 -0.658 0.000 1.524 170 R HN 0.385 nan 8.270 nan 0.000 0.643 171 F N -0.498 119.497 119.950 0.074 0.000 2.598 171 F HA 0.443 4.970 4.527 0.001 0.000 0.327 171 F C -0.566 175.283 175.800 0.081 0.000 1.057 171 F CA -1.238 56.829 58.000 0.111 0.000 0.957 171 F CB 1.109 40.227 39.000 0.197 0.000 1.278 171 F HN -0.209 nan 8.300 nan 0.000 0.484 172 Y N 0.391 120.954 120.300 0.437 0.000 2.346 172 Y HA 0.350 4.901 4.550 0.001 0.000 0.330 172 Y C 0.442 176.480 175.900 0.230 0.000 1.178 172 Y CA 0.068 58.345 58.100 0.296 0.000 1.331 172 Y CB 1.150 39.815 38.460 0.341 0.000 1.253 172 Y HN 0.403 nan 8.280 nan 0.000 0.529 173 T N 3.454 118.238 114.554 0.383 0.000 2.807 173 T HA 0.452 4.802 4.350 0.001 0.000 0.279 173 T C -0.901 173.995 174.700 0.326 0.000 0.993 173 T CA -0.675 61.591 62.100 0.276 0.000 0.970 173 T CB 1.016 70.003 68.868 0.198 0.000 0.950 173 T HN 0.258 nan 8.240 nan 0.000 0.441 174 V N 6.674 126.724 119.914 0.227 0.000 2.370 174 V HA 0.526 4.647 4.120 0.001 0.000 0.279 174 V C 0.065 176.327 176.094 0.279 0.000 1.029 174 V CA -0.572 61.836 62.300 0.179 0.000 0.870 174 V CB 0.586 32.389 31.823 -0.033 0.000 0.984 174 V HN 0.987 nan 8.190 nan 0.000 0.451 175 H N 2.805 121.952 119.070 0.129 0.000 3.161 175 H HA 0.873 5.429 4.556 0.001 0.000 0.285 175 H C -0.386 175.060 175.328 0.197 0.000 1.588 175 H CA -0.688 55.456 56.048 0.160 0.000 1.218 175 H CB 1.913 31.752 29.762 0.128 0.000 1.841 175 H HN 0.757 nan 8.280 nan 0.000 0.623 176 G N -1.004 107.877 108.800 0.135 0.000 2.720 176 G HA2 0.343 4.304 3.960 0.001 0.000 0.295 176 G HA3 0.343 4.304 3.960 0.001 0.000 0.295 176 G C -0.922 173.974 174.900 -0.007 0.000 1.437 176 G CA -0.502 44.591 45.100 -0.012 0.000 0.886 176 G HN 0.671 nan 8.290 nan 0.000 0.509 177 N N -1.677 116.980 118.700 -0.070 0.000 2.857 177 N HA -0.198 4.543 4.740 0.001 0.000 0.242 177 N C 0.280 175.780 175.510 -0.015 0.000 0.983 177 N CA 2.046 55.065 53.050 -0.052 0.000 0.934 177 N CB -1.089 37.367 38.487 -0.052 0.000 1.115 177 N HN 0.935 nan 8.380 nan 0.000 0.593 178 S N -1.144 114.577 115.700 0.036 0.000 2.661 178 S HA 0.597 5.067 4.470 0.001 0.000 0.268 178 S C -2.035 172.658 174.600 0.154 0.000 1.162 178 S CA 0.010 58.245 58.200 0.058 0.000 0.817 178 S CB 1.552 64.765 63.200 0.020 0.000 1.141 178 S HN 0.347 nan 8.310 nan 0.000 0.477 179 D N -0.312 120.145 120.400 0.096 0.000 2.692 179 D HA 0.371 5.012 4.640 0.001 0.000 0.290 179 D C -0.035 176.273 176.300 0.013 0.000 1.281 179 D CA -0.703 53.358 54.000 0.103 0.000 0.804 179 D CB 0.306 41.176 40.800 0.117 0.000 1.331 179 D HN 0.372 nan 8.370 nan 0.000 0.432 180 K N -0.316 120.075 120.400 -0.015 0.000 2.211 180 K HA -0.037 4.283 4.320 0.001 0.000 0.204 180 K C 1.814 178.355 176.600 -0.098 0.000 1.047 180 K CA 1.531 57.788 56.287 -0.049 0.000 0.935 180 K CB -0.340 32.129 32.500 -0.052 0.000 0.728 180 K HN 0.549 nan 8.250 nan 0.000 0.452 181 G N 1.677 110.429 108.800 -0.081 0.000 2.396 181 G HA2 -0.204 3.757 3.960 0.001 0.000 0.214 181 G HA3 -0.204 3.757 3.960 0.001 0.000 0.214 181 G C 1.297 176.158 174.900 -0.065 0.000 1.166 181 G CA 0.340 45.383 45.100 -0.096 0.000 0.793 181 G HN 0.188 nan 8.290 nan 0.000 0.533 182 K N 0.674 121.056 120.400 -0.030 0.000 2.057 182 K HA 0.014 4.335 4.320 0.001 0.000 0.207 182 K C 2.891 179.483 176.600 -0.014 0.000 1.049 182 K CA 1.094 57.372 56.287 -0.014 0.000 0.931 182 K CB -0.198 32.298 32.500 -0.006 0.000 0.714 182 K HN 0.264 nan 8.250 nan 0.000 0.440 183 A N 1.518 124.322 122.820 -0.026 0.000 1.898 183 A HA -0.053 4.268 4.320 0.001 0.000 0.216 183 A C 2.392 179.981 177.584 0.008 0.000 1.181 183 A CA 1.639 53.667 52.037 -0.015 0.000 0.620 183 A CB -0.641 18.346 19.000 -0.022 0.000 0.819 183 A HN 0.316 nan 8.150 nan 0.000 0.442 184 A N -0.143 122.629 122.820 -0.079 0.000 1.902 184 A HA -0.185 4.136 4.320 0.001 0.000 0.217 184 A C 2.128 179.729 177.584 0.029 0.000 1.181 184 A CA 2.032 53.968 52.037 -0.169 0.000 0.623 184 A CB -0.470 18.103 19.000 -0.712 0.000 0.818 184 A HN 0.548 nan 8.150 nan 0.000 0.443 185 K N -0.335 120.069 120.400 0.007 0.000 2.063 185 K HA -0.108 4.213 4.320 0.001 0.000 0.208 185 K C 1.813 178.489 176.600 0.126 0.000 1.048 185 K CA 1.644 57.970 56.287 0.064 0.000 0.928 185 K CB -0.309 32.209 32.500 0.031 0.000 0.713 185 K HN 0.526 nan 8.250 nan 0.000 0.442 186 I N 0.836 121.479 120.570 0.123 0.000 2.179 186 I HA -0.274 3.897 4.170 0.001 0.000 0.242 186 I C 2.296 178.606 176.117 0.321 0.000 1.088 186 I CA 0.584 61.995 61.300 0.185 0.000 1.357 186 I CB -0.208 37.877 38.000 0.141 0.000 1.051 186 I HN 0.219 nan 8.210 nan 0.000 0.409 187 L N 0.392 121.777 121.223 0.270 0.000 2.046 187 L HA -0.194 4.147 4.340 0.001 0.000 0.208 187 L C 2.206 179.384 176.870 0.513 0.000 1.077 187 L CA 1.771 56.810 54.840 0.330 0.000 0.747 187 L CB -0.557 41.718 42.059 0.360 0.000 0.896 187 L HN 0.080 nan 8.230 nan 0.000 0.432 188 L N -0.264 121.231 121.223 0.453 0.000 2.079 188 L HA -0.241 4.099 4.340 0.001 0.000 0.210 188 L C 2.248 179.316 176.870 0.330 0.000 1.081 188 L CA 1.677 56.766 54.840 0.415 0.000 0.752 188 L CB -1.169 41.071 42.059 0.302 0.000 0.896 188 L HN 0.360 nan 8.230 nan 0.000 0.433 189 D N -1.320 119.230 120.400 0.250 0.000 2.144 189 D HA -0.203 4.437 4.640 0.001 0.000 0.199 189 D C 2.210 178.528 176.300 0.029 0.000 0.984 189 D CA 1.162 55.229 54.000 0.111 0.000 0.834 189 D CB -0.102 40.721 40.800 0.039 0.000 0.955 189 D HN 0.257 nan 8.370 nan 0.000 0.465 190 F N 0.120 120.003 119.950 -0.112 0.000 2.134 190 F HA -0.165 4.362 4.527 0.001 0.000 0.299 190 F C 2.267 177.819 175.800 -0.414 0.000 1.097 190 F CA 0.960 58.693 58.000 -0.444 0.000 1.264 190 F CB -0.736 37.774 39.000 -0.816 0.000 1.001 190 F HN 0.020 nan 8.300 nan 0.000 0.479 191 Y N 0.038 120.415 120.300 0.128 0.000 2.263 191 Y HA -0.145 4.405 4.550 0.001 0.000 0.292 191 Y C 2.197 178.164 175.900 0.112 0.000 1.130 191 Y CA 1.216 59.444 58.100 0.214 0.000 1.179 191 Y CB -0.494 38.133 38.460 0.277 0.000 0.998 191 Y HN -0.082 nan 8.280 nan 0.000 0.532 192 K N 0.055 120.589 120.400 0.224 0.000 2.360 192 K HA -0.199 4.122 4.320 0.001 0.000 0.201 192 K C 2.048 178.680 176.600 0.054 0.000 1.046 192 K CA 0.972 57.332 56.287 0.121 0.000 0.945 192 K CB -0.128 32.423 32.500 0.086 0.000 0.750 192 K HN 0.226 nan 8.250 nan 0.000 0.464 193 R N 0.935 121.438 120.500 0.005 0.000 2.235 193 R HA -0.008 4.333 4.340 0.001 0.000 0.213 193 R C 1.569 177.872 176.300 0.005 0.000 1.059 193 R CA 0.583 56.659 56.100 -0.039 0.000 0.997 193 R CB 0.109 30.330 30.300 -0.132 0.000 0.884 193 R HN 0.153 nan 8.270 nan 0.000 0.462 194 L N -0.800 120.459 121.223 0.061 0.000 2.509 194 L HA 0.294 4.635 4.340 0.001 0.000 0.222 194 L C 1.040 177.956 176.870 0.076 0.000 1.123 194 L CA 0.356 55.248 54.840 0.086 0.000 0.856 194 L CB 0.459 42.613 42.059 0.159 0.000 0.985 194 L HN 0.432 nan 8.230 nan 0.000 0.456 195 G N -0.701 108.144 108.800 0.074 0.000 2.334 195 G HA2 -0.024 3.937 3.960 0.001 0.000 0.249 195 G HA3 -0.024 3.937 3.960 0.001 0.000 0.249 195 G C -1.693 173.244 174.900 0.062 0.000 1.327 195 G CA -0.714 44.420 45.100 0.056 0.000 0.979 195 G HN -0.102 nan 8.290 nan 0.000 0.471 196 Q N -0.233 119.595 119.800 0.047 0.000 2.293 196 Q HA 0.717 5.058 4.340 0.001 0.000 0.251 196 Q C -0.671 175.359 176.000 0.049 0.000 0.930 196 Q CA -0.004 55.824 55.803 0.041 0.000 0.893 196 Q CB 1.015 29.767 28.738 0.023 0.000 1.215 196 Q HN 0.538 nan 8.270 nan 0.000 0.425 197 I N 1.672 122.270 120.570 0.048 0.000 2.730 197 I HA 0.378 4.548 4.170 0.001 0.000 0.298 197 I C -0.787 175.341 176.117 0.018 0.000 1.089 197 I CA -0.492 60.832 61.300 0.040 0.000 1.041 197 I CB 2.403 40.447 38.000 0.074 0.000 1.235 197 I HN 0.624 nan 8.210 nan 0.000 0.423 198 E N 2.797 123.000 120.200 0.006 0.000 2.191 198 E HA 0.668 5.018 4.350 0.001 0.000 0.263 198 E C -1.311 175.305 176.600 0.026 0.000 0.881 198 E CA -0.473 55.916 56.400 -0.017 0.000 0.757 198 E CB 1.287 30.990 29.700 0.005 0.000 1.147 198 E HN 0.651 nan 8.360 nan 0.000 0.414 199 S N 3.202 118.883 115.700 -0.031 0.000 2.482 199 S HA 0.563 5.034 4.470 0.001 0.000 0.303 199 S C -0.989 173.621 174.600 0.016 0.000 1.091 199 S CA -0.670 57.598 58.200 0.114 0.000 1.057 199 S CB 0.697 64.019 63.200 0.204 0.000 1.031 199 S HN 0.421 nan 8.310 nan 0.000 0.485 200 Y N 0.263 120.721 120.300 0.264 0.000 2.536 200 Y HA 0.759 5.309 4.550 0.001 0.000 0.347 200 Y C 0.158 176.256 175.900 0.331 0.000 1.000 200 Y CA -1.075 57.188 58.100 0.270 0.000 1.051 200 Y CB 2.383 41.017 38.460 0.290 0.000 1.259 200 Y HN 1.057 nan 8.280 nan 0.000 0.468 201 A N 1.452 124.540 122.820 0.447 0.000 2.422 201 A HA 0.803 5.124 4.320 0.001 0.000 0.302 201 A C -1.890 175.904 177.584 0.350 0.000 1.041 201 A CA -0.689 51.599 52.037 0.419 0.000 0.708 201 A CB 1.192 20.418 19.000 0.376 0.000 1.257 201 A HN 0.468 nan 8.150 nan 0.000 0.414 202 V N 1.921 122.024 119.914 0.315 0.000 2.407 202 V HA 0.778 4.898 4.120 0.001 0.000 0.291 202 V C 0.617 176.869 176.094 0.264 0.000 1.018 202 V CA 0.177 62.628 62.300 0.251 0.000 0.842 202 V CB 1.357 33.254 31.823 0.124 0.000 0.996 202 V HN 1.303 nan 8.190 nan 0.000 0.426 203 G N 2.565 111.550 108.800 0.309 0.000 2.730 203 G HA2 0.701 4.662 3.960 0.001 0.000 0.289 203 G HA3 0.701 4.662 3.960 0.001 0.000 0.289 203 G C -0.629 174.409 174.900 0.230 0.000 1.341 203 G CA -0.157 45.125 45.100 0.304 0.000 0.932 203 G HN 0.724 nan 8.290 nan 0.000 0.481 204 D N -2.511 117.981 120.400 0.153 0.000 2.530 204 D HA 0.202 4.843 4.640 0.001 0.000 0.253 204 D C 0.594 176.892 176.300 -0.003 0.000 1.338 204 D CA 0.571 54.619 54.000 0.081 0.000 0.806 204 D CB 0.312 41.133 40.800 0.035 0.000 1.160 204 D HN 0.626 nan 8.370 nan 0.000 0.514 205 S N -1.657 114.025 115.700 -0.030 0.000 2.705 205 S HA 0.396 4.867 4.470 0.001 0.000 0.280 205 S C 0.127 174.504 174.600 -0.372 0.000 1.174 205 S CA -0.804 57.269 58.200 -0.212 0.000 0.823 205 S CB 0.239 63.372 63.200 -0.111 0.000 1.162 205 S HN -0.076 nan 8.310 nan 0.000 0.487 206 Y N 1.692 121.748 120.300 -0.406 0.000 2.403 206 Y HA -0.106 4.445 4.550 0.001 0.000 0.291 206 Y C 2.407 178.077 175.900 -0.384 0.000 1.143 206 Y CA 1.612 59.278 58.100 -0.723 0.000 1.257 206 Y CB -0.408 37.742 38.460 -0.516 0.000 0.984 206 Y HN 0.863 nan 8.280 nan 0.000 0.550 207 N N -0.779 117.890 118.700 -0.052 0.000 2.550 207 N HA -0.140 4.600 4.740 0.001 0.000 0.186 207 N C 0.623 176.103 175.510 -0.051 0.000 1.110 207 N CA 1.446 54.489 53.050 -0.013 0.000 0.912 207 N CB -0.353 38.141 38.487 0.012 0.000 0.968 207 N HN 0.284 nan 8.380 nan 0.000 0.448 208 D N -0.482 119.865 120.400 -0.089 0.000 2.346 208 D HA 0.063 4.703 4.640 0.001 0.000 0.206 208 D C 1.276 177.235 176.300 -0.570 0.000 1.001 208 D CA 0.075 53.974 54.000 -0.167 0.000 0.871 208 D CB -0.240 40.559 40.800 -0.002 0.000 0.943 208 D HN 0.297 nan 8.370 nan 0.000 0.518 209 F N 1.287 120.773 119.950 -0.773 0.000 2.120 209 F HA -0.116 4.411 4.527 0.001 0.000 0.300 209 F C -0.921 174.496 175.800 -0.637 0.000 1.095 209 F CA 0.182 57.606 58.000 -0.960 0.000 1.249 209 F CB -1.328 37.549 39.000 -0.206 0.000 0.995 209 F HN -0.037 nan 8.300 nan 0.000 0.480 213 E N 1.427 121.703 120.200 0.125 0.000 2.511 213 E HA 0.045 4.396 4.350 0.001 0.000 0.196 213 E C 1.150 177.778 176.600 0.046 0.000 1.066 213 E CA 0.883 57.331 56.400 0.081 0.000 0.871 213 E CB 0.221 29.967 29.700 0.077 0.000 0.863 213 E HN 0.307 nan 8.360 nan 0.000 0.520 214 V N 1.076 121.011 119.914 0.036 0.000 3.431 214 V HA 0.038 4.159 4.120 0.001 0.000 0.253 214 V C 1.098 177.215 176.094 0.038 0.000 1.184 214 V CA 0.507 62.819 62.300 0.021 0.000 1.104 214 V CB 0.784 32.596 31.823 -0.017 0.000 0.799 214 V HN 0.362 nan 8.190 nan 0.000 0.462 215 V N -2.846 117.097 119.914 0.049 0.000 3.096 215 V HA 0.513 4.633 4.120 0.001 0.000 0.319 215 V C 0.876 176.967 176.094 -0.004 0.000 1.082 215 V CA -0.470 61.870 62.300 0.066 0.000 1.022 215 V CB 1.424 33.328 31.823 0.136 0.000 1.103 215 V HN 0.109 nan 8.190 nan 0.000 0.455 216 D N 0.449 120.814 120.400 -0.058 0.000 2.120 216 D HA 0.069 4.710 4.640 0.001 0.000 0.202 216 D C 0.391 176.576 176.300 -0.191 0.000 0.972 216 D CA 1.512 55.433 54.000 -0.133 0.000 0.837 216 D CB 0.240 40.923 40.800 -0.195 0.000 0.989 216 D HN 0.606 nan 8.370 nan 0.000 0.469 217 K N 0.429 120.675 120.400 -0.256 0.000 2.378 217 K HA 0.548 4.868 4.320 0.001 0.000 0.252 217 K C -1.125 175.363 176.600 -0.186 0.000 0.931 217 K CA -0.568 55.560 56.287 -0.264 0.000 0.794 217 K CB 3.529 35.840 32.500 -0.315 0.000 1.181 217 K HN -0.258 nan 8.250 nan 0.000 0.425 218 V N 3.668 123.358 119.914 -0.373 0.000 2.540 218 V HA 0.530 4.651 4.120 0.001 0.000 0.302 218 V C -1.064 174.658 176.094 -0.620 0.000 1.035 218 V CA -0.785 61.239 62.300 -0.460 0.000 0.873 218 V CB 0.997 32.350 31.823 -0.784 0.000 0.992 218 V HN 0.579 nan 8.190 nan 0.000 0.428 219 F N 4.016 123.834 119.950 -0.220 0.000 2.532 219 F HA 0.676 5.203 4.527 0.001 0.000 0.321 219 F C -0.055 175.664 175.800 -0.134 0.000 1.089 219 F CA -0.616 57.297 58.000 -0.145 0.000 0.926 219 F CB 1.979 40.943 39.000 -0.059 0.000 1.168 219 F HN 0.206 nan 8.300 nan 0.000 0.459 220 I N 3.206 123.836 120.570 0.099 0.000 2.418 220 I HA 0.346 4.517 4.170 0.001 0.000 0.287 220 I C -1.118 175.066 176.117 0.111 0.000 1.008 220 I CA -0.943 60.424 61.300 0.112 0.000 1.104 220 I CB 1.939 39.996 38.000 0.096 0.000 1.264 220 I HN 0.182 nan 8.210 nan 0.000 0.438 221 V N 6.456 126.428 119.914 0.097 0.000 2.368 221 V HA 0.794 4.914 4.120 0.001 0.000 0.266 221 V C 0.660 176.779 176.094 0.041 0.000 1.045 221 V CA 0.273 62.605 62.300 0.052 0.000 0.899 221 V CB 0.183 32.020 31.823 0.025 0.000 1.006 221 V HN 1.103 nan 8.190 nan 0.000 0.470 222 G N 4.532 113.352 108.800 0.033 0.000 2.318 222 G HA2 -0.035 3.925 3.960 0.001 0.000 0.367 222 G HA3 -0.035 3.925 3.960 0.001 0.000 0.367 222 G C 0.306 175.225 174.900 0.033 0.000 1.260 222 G CA -0.044 45.070 45.100 0.023 0.000 1.055 222 G HN 1.105 nan 8.290 nan 0.000 0.484 223 S N -0.840 114.877 115.700 0.028 0.000 2.540 223 S HA 0.432 4.903 4.470 0.001 0.000 0.218 223 S C 1.119 175.752 174.600 0.055 0.000 0.977 223 S CA 0.087 58.310 58.200 0.037 0.000 0.918 223 S CB 0.143 63.360 63.200 0.029 0.000 0.806 223 S HN 0.805 nan 8.310 nan 0.000 0.496 224 L N 2.600 123.857 121.223 0.056 0.000 2.540 224 L HA 0.157 4.497 4.340 0.001 0.000 0.276 224 L C -0.070 176.901 176.870 0.170 0.000 1.212 224 L CA 0.376 55.271 54.840 0.091 0.000 0.893 224 L CB 0.480 42.570 42.059 0.051 0.000 1.138 224 L HN 0.256 nan 8.230 nan 0.000 0.491 225 K N 4.020 124.540 120.400 0.199 0.000 2.138 225 K HA 0.428 4.748 4.320 0.001 0.000 0.263 225 K C -0.846 175.875 176.600 0.202 0.000 0.965 225 K CA -0.716 55.671 56.287 0.166 0.000 0.868 225 K CB 1.479 34.044 32.500 0.108 0.000 1.083 225 K HN 0.478 nan 8.250 nan 0.000 0.443 226 H N 1.968 121.016 119.070 -0.036 0.000 3.029 226 H HA 0.119 4.676 4.556 0.001 0.000 0.358 226 H C -0.175 175.069 175.328 -0.141 0.000 1.129 226 H CA -0.421 55.529 56.048 -0.164 0.000 1.230 226 H CB 1.425 30.957 29.762 -0.383 0.000 1.827 226 H HN 0.495 nan 8.280 nan 0.000 0.530 227 K N 2.117 122.347 120.400 -0.283 0.000 2.218 227 K HA -0.139 4.181 4.320 0.001 0.000 0.205 227 K C 1.092 177.691 176.600 -0.001 0.000 1.046 227 K CA 1.559 57.772 56.287 -0.123 0.000 0.933 227 K CB 0.299 32.686 32.500 -0.189 0.000 0.728 227 K HN 0.413 nan 8.250 nan 0.000 0.454 228 K N -0.357 120.156 120.400 0.188 0.000 2.353 228 K HA 0.208 4.529 4.320 0.001 0.000 0.195 228 K C 0.055 176.515 176.600 -0.233 0.000 1.031 228 K CA -0.162 56.112 56.287 -0.022 0.000 1.079 228 K CB 1.108 33.601 32.500 -0.011 0.000 0.857 228 K HN 0.024 nan 8.250 nan 0.000 0.535 229 A N 1.613 124.280 122.820 -0.254 0.000 2.306 229 A HA 0.291 4.611 4.320 0.001 0.000 0.314 229 A C -0.696 176.735 177.584 -0.255 0.000 1.164 229 A CA -0.391 51.401 52.037 -0.407 0.000 0.822 229 A CB 0.918 19.605 19.000 -0.523 0.000 1.130 229 A HN 0.065 nan 8.150 nan 0.000 0.496 230 Q N 2.226 121.834 119.800 -0.319 0.000 2.331 230 Q HA 0.233 4.573 4.340 0.001 0.000 0.257 230 Q C -0.798 175.186 176.000 -0.025 0.000 0.957 230 Q CA -0.011 55.680 55.803 -0.186 0.000 0.923 230 Q CB 0.408 28.961 28.738 -0.309 0.000 1.212 230 Q HN 0.713 nan 8.270 nan 0.000 0.443 231 N N 2.936 121.644 118.700 0.013 0.000 2.514 231 N HA 0.377 5.118 4.740 0.001 0.000 0.277 231 N C -0.766 174.792 175.510 0.081 0.000 1.126 231 N CA 0.065 53.147 53.050 0.053 0.000 0.978 231 N CB 1.355 39.864 38.487 0.038 0.000 1.106 231 N HN 0.540 nan 8.380 nan 0.000 0.461 232 V N -1.461 118.504 119.914 0.085 0.000 3.159 232 V HA 0.422 4.543 4.120 0.001 0.000 0.308 232 V C 0.839 176.950 176.094 0.029 0.000 1.190 232 V CA -0.811 61.525 62.300 0.059 0.000 1.037 232 V CB 1.665 33.521 31.823 0.054 0.000 1.060 232 V HN 0.577 nan 8.190 nan 0.000 0.437 233 S N 0.662 116.368 115.700 0.010 0.000 2.478 233 S HA 0.238 4.708 4.470 0.001 0.000 0.222 233 S C 0.804 175.395 174.600 -0.015 0.000 1.008 233 S CA 0.887 59.087 58.200 0.001 0.000 0.928 233 S CB -0.181 63.019 63.200 -0.000 0.000 0.781 233 S HN 1.489 nan 8.310 nan 0.000 0.518 234 S N -0.763 114.919 115.700 -0.030 0.000 2.579 234 S HA 0.478 4.949 4.470 0.001 0.000 0.272 234 S C 0.264 174.815 174.600 -0.083 0.000 1.141 234 S CA -0.638 57.532 58.200 -0.050 0.000 0.843 234 S CB 1.072 64.243 63.200 -0.048 0.000 1.122 234 S HN 0.163 nan 8.310 nan 0.000 0.468 235 I N 3.371 123.886 120.570 -0.091 0.000 2.454 235 I HA -0.037 4.133 4.170 0.001 0.000 0.254 235 I C 1.596 177.613 176.117 -0.167 0.000 1.156 235 I CA 1.350 62.571 61.300 -0.133 0.000 1.433 235 I CB -0.269 37.666 38.000 -0.109 0.000 1.082 235 I HN 0.733 nan 8.210 nan 0.000 0.432 236 I N 0.787 121.282 120.570 -0.125 0.000 2.208 236 I HA -0.283 3.887 4.170 0.001 0.000 0.245 236 I C 2.026 178.055 176.117 -0.147 0.000 1.097 236 I CA 1.479 62.706 61.300 -0.121 0.000 1.363 236 I CB -1.533 36.419 38.000 -0.080 0.000 1.051 236 I HN 0.306 nan 8.210 nan 0.000 0.413 237 D N 0.546 120.863 120.400 -0.137 0.000 2.178 237 D HA -0.099 4.541 4.640 0.001 0.000 0.202 237 D C 2.424 178.565 176.300 -0.265 0.000 0.974 237 D CA 0.835 54.749 54.000 -0.143 0.000 0.841 237 D CB -0.090 40.662 40.800 -0.080 0.000 0.953 237 D HN 0.174 nan 8.370 nan 0.000 0.478 238 V N 1.137 120.820 119.914 -0.386 0.000 2.295 238 V HA -0.242 3.879 4.120 0.001 0.000 0.246 238 V C 2.522 178.214 176.094 -0.670 0.000 1.049 238 V CA 1.196 63.024 62.300 -0.787 0.000 1.024 238 V CB -0.429 30.925 31.823 -0.781 0.000 0.648 238 V HN 0.106 nan 8.190 nan 0.000 0.447 239 L N -0.145 120.811 121.223 -0.445 0.000 2.083 239 L HA -0.169 4.172 4.340 0.001 0.000 0.209 239 L C 2.407 179.120 176.870 -0.261 0.000 1.083 239 L CA 1.743 56.373 54.840 -0.350 0.000 0.752 239 L CB -0.963 40.942 42.059 -0.257 0.000 0.899 239 L HN 0.394 nan 8.230 nan 0.000 0.433 240 E N -0.889 119.173 120.200 -0.230 0.000 2.051 240 E HA -0.181 4.170 4.350 0.001 0.000 0.192 240 E C 2.246 178.654 176.600 -0.319 0.000 0.991 240 E CA 1.424 57.722 56.400 -0.170 0.000 0.799 240 E CB -0.172 29.465 29.700 -0.106 0.000 0.748 240 E HN 0.266 nan 8.360 nan 0.000 0.449 241 V N 1.447 121.113 119.914 -0.415 0.000 2.515 241 V HA -0.221 3.900 4.120 0.001 0.000 0.250 241 V C 2.172 178.073 176.094 -0.323 0.000 1.058 241 V CA 1.308 63.249 62.300 -0.599 0.000 1.064 241 V CB -0.357 31.408 31.823 -0.097 0.000 0.675 241 V HN 0.274 nan 8.190 nan 0.000 0.461 242 I N -0.556 119.912 120.570 -0.171 0.000 2.394 242 I HA -0.150 4.021 4.170 0.001 0.000 0.251 242 I C 2.454 178.589 176.117 0.029 0.000 1.136 242 I CA 1.030 62.331 61.300 0.002 0.000 1.425 242 I CB -0.364 37.546 38.000 -0.150 0.000 1.079 242 I HN 0.200 nan 8.210 nan 0.000 0.425 243 K N 0.314 120.696 120.400 -0.030 0.000 2.280 243 K HA -0.057 4.264 4.320 0.001 0.000 0.202 243 K C 0.791 177.493 176.600 0.170 0.000 1.047 243 K CA 0.699 57.021 56.287 0.058 0.000 0.942 243 K CB -0.635 31.890 32.500 0.042 0.000 0.739 243 K HN 0.517 nan 8.250 nan 0.000 0.457 244 H N 0.000 119.107 119.070 0.061 0.000 2.539 244 H HA 0.000 4.557 4.556 0.001 0.000 0.296 244 H CA 0.000 56.084 56.048 0.060 0.000 1.023 244 H CB 0.000 29.805 29.762 0.071 0.000 1.292 244 H HN 0.000 nan 8.280 nan 0.000 0.496