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 1tny_1_I DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.811 175.800 0.019 0.000 0.967 55 F CA 0.000 58.008 58.000 0.013 0.000 1.383 55 F CB 0.000 39.009 39.000 0.015 0.000 1.145 56 L N 2.282 123.669 121.223 0.273 0.000 2.515 56 L HA 0.402 4.742 4.340 0.000 0.000 0.281 56 L C 0.508 177.492 176.870 0.190 0.000 1.131 56 L CA 0.213 55.152 54.840 0.164 0.000 0.905 56 L CB -0.122 41.983 42.059 0.076 0.000 1.246 56 L HN 0.328 nan 8.230 nan 0.000 0.463 57 S N 3.499 119.281 115.700 0.137 0.000 2.573 57 S HA 0.067 4.537 4.470 0.000 0.000 0.277 57 S C 1.489 176.104 174.600 0.026 0.000 1.346 57 S CA -0.277 57.967 58.200 0.074 0.000 1.034 57 S CB 0.446 63.669 63.200 0.039 0.000 0.879 57 S HN 0.719 nan 8.310 nan 0.000 0.528 58 L N 2.132 123.264 121.223 -0.152 0.000 2.201 58 L HA -0.068 4.272 4.340 0.000 0.000 0.212 58 L C 1.459 178.077 176.870 -0.420 0.000 1.105 58 L CA 1.535 56.066 54.840 -0.515 0.000 0.775 58 L CB -0.341 41.485 42.059 -0.389 0.000 0.913 58 L HN 0.807 nan 8.230 nan 0.000 0.440 59 D N -2.811 117.488 120.400 -0.169 0.000 2.363 59 D HA -0.004 4.636 4.640 0.000 0.000 0.214 59 D C 0.843 177.132 176.300 -0.018 0.000 1.093 59 D CA -0.159 53.787 54.000 -0.091 0.000 0.837 59 D CB 0.081 40.849 40.800 -0.054 0.000 0.948 59 D HN -0.068 nan 8.370 nan 0.000 0.507 60 S N 1.317 117.029 115.700 0.021 0.000 2.568 60 S HA 0.107 4.577 4.470 0.000 0.000 0.282 60 S C -0.963 173.684 174.600 0.079 0.000 1.338 60 S CA -0.989 57.249 58.200 0.064 0.000 1.045 60 S CB 0.933 64.193 63.200 0.100 0.000 0.873 60 S HN 0.027 nan 8.310 nan 0.000 0.516 61 P HA -0.047 nan 4.420 nan 0.000 0.221 61 P C 0.946 178.276 177.300 0.051 0.000 1.150 61 P CA 1.221 64.349 63.100 0.045 0.000 0.800 61 P CB -0.411 31.305 31.700 0.027 0.000 0.787 62 T N -5.316 109.266 114.554 0.047 0.000 3.163 62 T HA 0.056 4.406 4.350 0.000 0.000 0.252 62 T C 0.479 175.186 174.700 0.012 0.000 1.056 62 T CA -0.765 61.344 62.100 0.016 0.000 0.947 62 T CB -1.286 67.576 68.868 -0.011 0.000 1.016 62 T HN -0.026 nan 8.240 nan 0.000 0.554 63 Y N 1.860 122.133 120.300 -0.044 0.000 2.683 63 Y HA 0.382 4.932 4.550 0.000 0.000 0.340 63 Y C -0.576 175.276 175.900 -0.080 0.000 1.245 63 Y CA -0.143 57.918 58.100 -0.064 0.000 1.485 63 Y CB 0.515 38.946 38.460 -0.048 0.000 1.328 63 Y HN 0.052 nan 8.280 nan 0.000 0.603 64 V N 7.511 126.809 119.914 -1.026 0.000 2.623 64 V HA 0.206 4.326 4.120 0.000 0.000 0.304 64 V C -0.341 175.202 176.094 -0.918 0.000 1.054 64 V CA -1.297 60.584 62.300 -0.699 0.000 0.882 64 V CB 1.554 33.115 31.823 -0.437 0.000 1.002 64 V HN 0.723 nan 8.190 nan 0.000 0.424 65 L N 3.611 124.570 121.223 -0.440 0.000 2.554 65 L HA -0.008 4.332 4.340 0.000 0.000 0.293 65 L C 1.247 177.888 176.870 -0.382 0.000 1.252 65 L CA 0.471 55.170 54.840 -0.236 0.000 0.862 65 L CB 0.066 42.107 42.059 -0.030 0.000 1.113 65 L HN 0.711 nan 8.230 nan 0.000 0.510 66 Y N 1.481 121.499 120.300 -0.469 0.000 2.274 66 Y HA -0.244 4.306 4.550 0.000 0.000 0.290 66 Y C 2.521 177.981 175.900 -0.733 0.000 1.145 66 Y CA 1.648 59.257 58.100 -0.818 0.000 1.203 66 Y CB -0.246 37.383 38.460 -1.384 0.000 0.984 66 Y HN 0.578 nan 8.280 nan 0.000 0.533 67 R N 0.201 120.539 120.500 -0.269 0.000 2.193 67 R HA -0.122 4.218 4.340 0.000 0.000 0.229 67 R C 0.280 176.589 176.300 0.014 0.000 1.110 67 R CA 1.949 58.071 56.100 0.036 0.000 0.988 67 R CB -0.195 30.212 30.300 0.179 0.000 0.871 67 R HN 0.140 nan 8.270 nan 0.000 0.458 68 D N 0.360 120.714 120.400 -0.076 0.000 2.424 68 D HA 0.114 4.754 4.640 0.000 0.000 0.220 68 D C -0.360 175.888 176.300 -0.086 0.000 1.150 68 D CA 0.036 53.999 54.000 -0.062 0.000 0.831 68 D CB 0.388 41.143 40.800 -0.075 0.000 0.981 68 D HN 0.204 nan 8.370 nan 0.000 0.500 69 R N 0.339 120.783 120.500 -0.092 0.000 2.312 69 R HA 0.537 4.877 4.340 0.000 0.000 0.311 69 R C 1.011 177.338 176.300 0.046 0.000 1.004 69 R CA -0.345 55.723 56.100 -0.053 0.000 0.902 69 R CB 1.679 31.945 30.300 -0.058 0.000 1.073 69 R HN -0.119 nan 8.270 nan 0.000 0.457 70 A N 3.347 126.171 122.820 0.006 0.000 1.908 70 A HA -0.216 4.104 4.320 0.000 0.000 0.218 70 A C 1.498 179.084 177.584 0.005 0.000 1.181 70 A CA 1.510 53.552 52.037 0.007 0.000 0.627 70 A CB -0.229 18.757 19.000 -0.023 0.000 0.818 70 A HN 0.808 nan 8.150 nan 0.000 0.445 71 E N -1.437 118.747 120.200 -0.028 0.000 2.331 71 E HA -0.202 4.148 4.350 0.000 0.000 0.199 71 E C 0.854 177.279 176.600 -0.291 0.000 1.008 71 E CA 1.188 57.484 56.400 -0.174 0.000 0.843 71 E CB -0.293 29.254 29.700 -0.254 0.000 0.761 71 E HN 0.907 nan 8.360 nan 0.000 0.507 72 W N -0.366 120.944 121.300 0.017 0.000 2.991 72 W HA 0.523 5.183 4.660 0.000 0.000 0.391 72 W C 1.686 178.290 176.519 0.142 0.000 1.054 72 W CA -0.089 57.317 57.345 0.101 0.000 1.856 72 W CB 0.164 29.668 29.460 0.073 0.000 1.132 72 W HN 0.046 nan 8.180 nan 0.000 0.601 73 A N 1.112 124.060 122.820 0.213 0.000 1.978 73 A HA -0.250 4.070 4.320 0.000 0.000 0.220 73 A C 1.854 179.526 177.584 0.146 0.000 1.170 73 A CA 2.229 54.364 52.037 0.164 0.000 0.636 73 A CB -0.568 18.482 19.000 0.083 0.000 0.810 73 A HN 0.353 nan 8.150 nan 0.000 0.448 74 D N -0.867 119.600 120.400 0.113 0.000 2.363 74 D HA 0.005 4.645 4.640 0.000 0.000 0.220 74 D C 0.419 176.784 176.300 0.107 0.000 0.994 74 D CA 0.179 54.227 54.000 0.079 0.000 0.890 74 D CB -0.187 40.631 40.800 0.029 0.000 0.906 74 D HN 0.282 nan 8.370 nan 0.000 0.530 75 I N 1.744 122.435 120.570 0.202 0.000 2.359 75 I HA 0.181 4.351 4.170 0.000 0.000 0.294 75 I C -0.050 176.124 176.117 0.095 0.000 0.987 75 I CA -0.686 60.728 61.300 0.189 0.000 1.225 75 I CB 1.460 39.686 38.000 0.377 0.000 1.366 75 I HN -0.199 nan 8.210 nan 0.000 0.466 76 D N 8.372 128.762 120.400 -0.017 0.000 2.347 76 D HA 0.242 4.882 4.640 0.000 0.000 0.235 76 D C -2.043 174.109 176.300 -0.247 0.000 1.149 76 D CA -0.952 52.995 54.000 -0.089 0.000 0.850 76 D CB 1.350 42.119 40.800 -0.051 0.000 1.061 76 D HN 0.261 nan 8.370 nan 0.000 0.487 77 P HA -0.034 nan 4.420 nan 0.000 0.266 77 P C -0.315 176.814 177.300 -0.285 0.000 1.195 77 P CA -0.195 62.532 63.100 -0.621 0.000 0.768 77 P CB 0.974 32.258 31.700 -0.692 0.000 0.838 78 V N 5.506 125.277 119.914 -0.238 0.000 2.347 78 V HA 0.308 4.428 4.120 0.000 0.000 0.280 78 V C -1.677 174.367 176.094 -0.082 0.000 1.021 78 V CA -1.814 60.407 62.300 -0.132 0.000 0.847 78 V CB 1.266 33.015 31.823 -0.123 0.000 0.990 78 V HN 0.608 nan 8.190 nan 0.000 0.444 79 P HA 0.264 nan 4.420 nan 0.000 0.282 79 P C -1.203 176.099 177.300 0.004 0.000 1.259 79 P CA -0.660 62.435 63.100 -0.009 0.000 0.826 79 P CB 1.367 33.067 31.700 -0.000 0.000 1.064 80 Q N 2.251 122.067 119.800 0.027 0.000 2.243 80 Q HA 0.330 4.670 4.340 0.000 0.000 0.252 80 Q C -1.049 174.970 176.000 0.032 0.000 0.909 80 Q CA -0.533 55.289 55.803 0.032 0.000 0.922 80 Q CB 0.356 29.123 28.738 0.049 0.000 1.215 80 Q HN 0.460 nan 8.270 nan 0.000 0.427 81 N N 1.208 119.922 118.700 0.023 0.000 2.480 81 N HA 0.239 4.979 4.740 0.000 0.000 0.289 81 N C -1.667 173.853 175.510 0.017 0.000 1.073 81 N CA -0.750 52.312 53.050 0.020 0.000 0.885 81 N CB 1.752 40.247 38.487 0.013 0.000 1.421 81 N HN 0.466 nan 8.380 nan 0.000 0.503 82 D N 1.638 122.048 120.400 0.017 0.000 2.370 82 D HA 0.275 4.915 4.640 0.000 0.000 0.230 82 D C 1.087 177.391 176.300 0.007 0.000 1.143 82 D CA 0.565 54.572 54.000 0.012 0.000 0.834 82 D CB 0.035 40.841 40.800 0.009 0.000 0.944 82 D HN 0.881 nan 8.370 nan 0.000 0.504 83 G N 1.830 110.635 108.800 0.008 0.000 2.645 83 G HA2 -0.263 3.697 3.960 0.000 0.000 0.239 83 G HA3 -0.263 3.697 3.960 0.000 0.000 0.239 83 G C -1.166 173.736 174.900 0.003 0.000 1.331 83 G CA -0.235 44.868 45.100 0.005 0.000 0.890 83 G HN 0.164 nan 8.290 nan 0.000 0.572 84 P HA 0.092 nan 4.420 nan 0.000 0.216 84 P C 0.761 178.061 177.300 -0.001 0.000 1.153 84 P CA 1.742 64.843 63.100 0.001 0.000 0.848 84 P CB 0.057 31.757 31.700 0.000 0.000 0.787 85 S N 1.839 117.537 115.700 -0.002 0.000 2.269 85 S HA 0.321 4.791 4.470 0.000 0.000 0.194 85 S C -2.365 172.231 174.600 -0.006 0.000 1.547 85 S CA -0.933 57.264 58.200 -0.005 0.000 1.186 85 S CB 0.784 63.981 63.200 -0.005 0.000 1.069 85 S HN 0.202 nan 8.310 nan 0.000 0.473 86 P HA 0.205 nan 4.420 nan 0.000 0.268 86 P C -0.668 176.622 177.300 -0.016 0.000 1.204 86 P CA -0.173 62.920 63.100 -0.011 0.000 0.768 86 P CB 0.732 32.425 31.700 -0.013 0.000 0.842 87 V N 3.269 123.174 119.914 -0.015 0.000 2.667 87 V HA 0.088 4.208 4.120 0.000 0.000 0.308 87 V C 0.840 176.919 176.094 -0.025 0.000 1.048 87 V CA -0.804 61.485 62.300 -0.018 0.000 0.928 87 V CB 1.655 33.471 31.823 -0.011 0.000 1.004 87 V HN 0.461 nan 8.190 nan 0.000 0.444 88 V N 2.271 122.165 119.914 -0.032 0.000 5.359 88 V HA -0.242 3.878 4.120 0.000 0.000 0.278 88 V C 0.725 176.782 176.094 -0.061 0.000 0.622 88 V CA 1.254 63.529 62.300 -0.043 0.000 0.649 88 V CB -1.732 30.073 31.823 -0.030 0.000 0.408 88 V HN 1.067 nan 8.190 nan 0.000 0.918 89 Q N 0.513 120.270 119.800 -0.071 0.000 2.296 89 Q HA 0.473 4.813 4.340 0.000 0.000 0.262 89 Q C -0.073 175.822 176.000 -0.176 0.000 0.981 89 Q CA -0.366 55.379 55.803 -0.097 0.000 0.905 89 Q CB 0.747 29.441 28.738 -0.075 0.000 1.186 89 Q HN 0.753 nan 8.270 nan 0.000 0.399 90 I N 5.529 125.932 120.570 -0.278 0.000 2.365 90 I HA 0.156 4.326 4.170 0.000 0.000 0.291 90 I C 0.063 175.745 176.117 -0.725 0.000 1.004 90 I CA -0.969 60.029 61.300 -0.503 0.000 1.311 90 I CB 0.839 38.450 38.000 -0.649 0.000 1.401 90 I HN 0.576 nan 8.210 nan 0.000 0.491 91 I N 4.722 124.959 120.570 -0.555 0.000 2.441 91 I HA 0.308 4.478 4.170 0.000 0.000 0.287 91 I C -0.969 174.805 176.117 -0.571 0.000 1.049 91 I CA 0.057 61.098 61.300 -0.432 0.000 1.381 91 I CB -0.138 37.730 38.000 -0.220 0.000 1.409 91 I HN 0.278 nan 8.210 nan 0.000 0.523 92 Y N 3.526 123.731 120.300 -0.159 0.000 2.409 92 Y HA 0.564 5.114 4.550 0.000 0.000 0.339 92 Y C 0.953 176.829 175.900 -0.040 0.000 1.033 92 Y CA -0.901 57.083 58.100 -0.193 0.000 1.094 92 Y CB 1.987 40.330 38.460 -0.196 0.000 1.210 92 Y HN 0.832 nan 8.280 nan 0.000 0.456 93 S N 0.303 116.125 115.700 0.202 0.000 2.596 93 S HA 0.015 4.485 4.470 0.000 0.000 0.260 93 S C 1.090 175.813 174.600 0.205 0.000 1.336 93 S CA -0.363 57.941 58.200 0.173 0.000 0.993 93 S CB 1.167 64.469 63.200 0.171 0.000 0.923 93 S HN 0.844 nan 8.310 nan 0.000 0.567 94 E N 1.025 121.316 120.200 0.152 0.000 2.038 94 E HA -0.158 4.192 4.350 0.000 0.000 0.195 94 E C 1.897 178.601 176.600 0.173 0.000 1.000 94 E CA 1.803 58.290 56.400 0.146 0.000 0.803 94 E CB -0.260 29.508 29.700 0.114 0.000 0.750 94 E HN 0.701 nan 8.360 nan 0.000 0.448 95 K N -0.680 119.820 120.400 0.167 0.000 2.009 95 K HA -0.177 4.143 4.320 0.000 0.000 0.210 95 K C 2.186 178.881 176.600 0.158 0.000 1.049 95 K CA 1.554 57.934 56.287 0.155 0.000 0.929 95 K CB -0.488 32.048 32.500 0.060 0.000 0.714 95 K HN 0.165 nan 8.250 nan 0.000 0.440 96 F N 1.594 121.579 119.950 0.060 0.000 2.043 96 F HA -0.300 4.227 4.527 0.000 0.000 0.297 96 F C 2.723 178.539 175.800 0.026 0.000 1.121 96 F CA 1.739 59.765 58.000 0.044 0.000 1.199 96 F CB -0.089 38.949 39.000 0.063 0.000 0.968 96 F HN -0.048 nan 8.300 nan 0.000 0.478 97 R N 0.194 120.903 120.500 0.348 0.000 2.127 97 R HA -0.218 4.122 4.340 0.000 0.000 0.238 97 R C 1.905 178.308 176.300 0.171 0.000 1.134 97 R CA 2.058 58.289 56.100 0.219 0.000 0.975 97 R CB -0.579 29.840 30.300 0.199 0.000 0.865 97 R HN 0.435 nan 8.270 nan 0.000 0.447 98 D N -0.884 119.616 120.400 0.167 0.000 2.084 98 D HA -0.133 4.507 4.640 0.000 0.000 0.196 98 D C 1.789 178.141 176.300 0.087 0.000 0.985 98 D CA 1.492 55.595 54.000 0.171 0.000 0.826 98 D CB 0.121 41.029 40.800 0.181 0.000 0.978 98 D HN 0.056 nan 8.370 nan 0.000 0.456 99 V N -0.137 119.747 119.914 -0.049 0.000 2.287 99 V HA -0.272 3.848 4.120 0.000 0.000 0.248 99 V C 1.989 177.835 176.094 -0.413 0.000 1.053 99 V CA 1.709 63.785 62.300 -0.374 0.000 1.027 99 V CB -0.770 30.789 31.823 -0.441 0.000 0.646 99 V HN 0.344 nan 8.190 nan 0.000 0.447 100 Y N 0.012 120.200 120.300 -0.188 0.000 2.373 100 Y HA -0.123 4.427 4.550 0.000 0.000 0.293 100 Y C 2.437 178.321 175.900 -0.025 0.000 1.129 100 Y CA 1.287 59.328 58.100 -0.099 0.000 1.226 100 Y CB -0.219 38.161 38.460 -0.134 0.000 1.000 100 Y HN 0.305 nan 8.280 nan 0.000 0.549 101 D N -1.205 119.240 120.400 0.075 0.000 2.178 101 D HA -0.182 4.458 4.640 0.000 0.000 0.202 101 D C 1.550 177.746 176.300 -0.174 0.000 0.974 101 D CA 1.410 55.400 54.000 -0.016 0.000 0.841 101 D CB -0.210 40.588 40.800 -0.003 0.000 0.953 101 D HN 0.359 nan 8.370 nan 0.000 0.478 102 Y N -0.562 119.610 120.300 -0.213 0.000 2.365 102 Y HA -0.044 4.506 4.550 0.000 0.000 0.293 102 Y C 1.987 177.710 175.900 -0.295 0.000 1.119 102 Y CA 0.181 58.100 58.100 -0.302 0.000 1.203 102 Y CB -0.329 37.765 38.460 -0.610 0.000 1.026 102 Y HN -0.091 nan 8.280 nan 0.000 0.549 103 F N 1.150 120.902 119.950 -0.330 0.000 2.102 103 F HA -0.192 4.335 4.527 0.000 0.000 0.298 103 F C 2.192 177.845 175.800 -0.245 0.000 1.105 103 F CA 1.553 59.345 58.000 -0.347 0.000 1.239 103 F CB -0.366 38.331 39.000 -0.506 0.000 0.991 103 F HN -0.169 nan 8.300 nan 0.000 0.474 104 R N 0.321 120.674 120.500 -0.244 0.000 2.091 104 R HA -0.173 4.167 4.340 0.000 0.000 0.238 104 R C 2.459 178.566 176.300 -0.322 0.000 1.136 104 R CA 1.340 57.269 56.100 -0.285 0.000 0.959 104 R CB -1.015 29.225 30.300 -0.099 0.000 0.856 104 R HN 0.423 nan 8.270 nan 0.000 0.437 105 A N 0.806 123.467 122.820 -0.264 0.000 1.845 105 A HA -0.131 4.189 4.320 0.000 0.000 0.215 105 A C 2.413 179.886 177.584 -0.185 0.000 1.195 105 A CA 1.587 53.502 52.037 -0.205 0.000 0.616 105 A CB -0.749 18.126 19.000 -0.209 0.000 0.832 105 A HN 0.117 nan 8.150 nan 0.000 0.443 106 V N 0.218 120.029 119.914 -0.173 0.000 2.332 106 V HA -0.236 3.884 4.120 0.000 0.000 0.248 106 V C 2.507 178.371 176.094 -0.382 0.000 1.055 106 V CA 1.811 64.037 62.300 -0.123 0.000 1.038 106 V CB -0.732 31.110 31.823 0.033 0.000 0.651 106 V HN 0.581 nan 8.190 nan 0.000 0.450 107 L N 0.024 120.780 121.223 -0.779 0.000 2.017 107 L HA -0.243 4.097 4.340 0.000 0.000 0.208 107 L C 2.546 179.124 176.870 -0.487 0.000 1.073 107 L CA 2.443 56.680 54.840 -1.005 0.000 0.745 107 L CB -0.846 40.456 42.059 -1.262 0.000 0.894 107 L HN 0.490 nan 8.230 nan 0.000 0.432 108 Q N -0.195 119.399 119.800 -0.343 0.000 2.234 108 Q HA -0.194 4.146 4.340 0.000 0.000 0.206 108 Q C 1.581 177.511 176.000 -0.117 0.000 0.980 108 Q CA 1.374 57.065 55.803 -0.187 0.000 0.869 108 Q CB 0.119 28.767 28.738 -0.150 0.000 0.912 108 Q HN 0.465 nan 8.270 nan 0.000 0.436 109 R N 0.088 120.522 120.500 -0.110 0.000 2.393 109 R HA 0.042 4.382 4.340 0.000 0.000 0.244 109 R C -0.197 176.103 176.300 -0.000 0.000 0.920 109 R CA 0.386 56.461 56.100 -0.041 0.000 1.076 109 R CB 0.308 30.595 30.300 -0.021 0.000 1.119 109 R HN 0.161 nan 8.270 nan 0.000 0.524 110 D N 2.952 123.344 120.400 -0.013 0.000 2.702 110 D HA -0.213 4.427 4.640 0.000 0.000 0.233 110 D C -0.395 176.017 176.300 0.186 0.000 1.164 110 D CA 0.844 54.915 54.000 0.119 0.000 0.638 110 D CB -0.766 40.100 40.800 0.109 0.000 1.041 110 D HN 0.440 nan 8.370 nan 0.000 0.422 111 E N 0.608 120.919 120.200 0.185 0.000 2.159 111 E HA -0.004 4.346 4.350 0.000 0.000 0.272 111 E C 0.209 176.952 176.600 0.238 0.000 1.138 111 E CA -0.409 56.095 56.400 0.174 0.000 0.915 111 E CB 0.396 30.179 29.700 0.139 0.000 1.028 111 E HN 0.066 nan 8.360 nan 0.000 0.423 112 R N 3.246 123.818 120.500 0.120 0.000 4.680 112 R HA 0.091 4.431 4.340 0.000 0.000 0.222 112 R C -0.014 176.299 176.300 0.022 0.000 1.803 112 R CA -0.093 56.028 56.100 0.036 0.000 1.560 112 R CB -0.775 29.518 30.300 -0.012 0.000 1.412 112 R HN 0.423 nan 8.270 nan 0.000 0.815 113 S N -1.197 114.545 115.700 0.069 0.000 2.730 113 S HA 0.287 4.757 4.470 0.000 0.000 0.284 113 S C 0.932 175.577 174.600 0.075 0.000 1.153 113 S CA -0.804 57.420 58.200 0.041 0.000 0.995 113 S CB 2.134 65.343 63.200 0.015 0.000 1.058 113 S HN 0.147 nan 8.310 nan 0.000 0.552 114 E N 0.731 120.962 120.200 0.050 0.000 2.216 114 E HA -0.072 4.278 4.350 0.000 0.000 0.192 114 E C 2.211 178.930 176.600 0.198 0.000 0.988 114 E CA 0.648 57.111 56.400 0.103 0.000 0.834 114 E CB -0.126 29.605 29.700 0.051 0.000 0.772 114 E HN 0.808 nan 8.360 nan 0.000 0.479 115 R N 0.059 120.636 120.500 0.129 0.000 2.115 115 R HA 0.122 4.462 4.340 0.000 0.000 0.226 115 R C 2.190 178.801 176.300 0.518 0.000 1.100 115 R CA 1.139 57.375 56.100 0.227 0.000 0.980 115 R CB -0.387 29.765 30.300 -0.247 0.000 0.875 115 R HN -0.022 nan 8.270 nan 0.000 0.445 116 A N 1.429 124.503 122.820 0.423 0.000 1.873 116 A HA -0.130 4.190 4.320 0.000 0.000 0.215 116 A C 1.994 179.804 177.584 0.377 0.000 1.186 116 A CA 1.047 53.390 52.037 0.510 0.000 0.616 116 A CB -0.726 18.561 19.000 0.478 0.000 0.823 116 A HN 0.428 nan 8.150 nan 0.000 0.442 117 F N 0.978 121.010 119.950 0.136 0.000 2.120 117 F HA -0.200 4.327 4.527 0.000 0.000 0.300 117 F C 2.115 177.931 175.800 0.027 0.000 1.095 117 F CA 2.237 60.254 58.000 0.029 0.000 1.249 117 F CB -0.180 38.803 39.000 -0.029 0.000 0.995 117 F HN 0.147 nan 8.300 nan 0.000 0.480 118 K N -0.362 120.086 120.400 0.079 0.000 2.148 118 K HA -0.145 4.175 4.320 0.000 0.000 0.204 118 K C 1.938 178.532 176.600 -0.009 0.000 1.050 118 K CA 1.269 57.548 56.287 -0.013 0.000 0.942 118 K CB -0.499 32.122 32.500 0.203 0.000 0.724 118 K HN 0.275 nan 8.250 nan 0.000 0.446 119 L N 1.608 122.898 121.223 0.112 0.000 2.083 119 L HA -0.168 4.172 4.340 0.000 0.000 0.209 119 L C 2.313 179.057 176.870 -0.211 0.000 1.083 119 L CA 2.115 56.926 54.840 -0.047 0.000 0.752 119 L CB -1.013 40.995 42.059 -0.084 0.000 0.899 119 L HN 0.291 nan 8.230 nan 0.000 0.433 120 T N -2.780 111.664 114.554 -0.183 0.000 2.788 120 T HA -0.281 4.069 4.350 0.000 0.000 0.268 120 T C 2.096 176.518 174.700 -0.463 0.000 1.044 120 T CA 1.376 63.280 62.100 -0.327 0.000 1.139 120 T CB -0.631 68.081 68.868 -0.260 0.000 0.867 120 T HN 0.457 nan 8.240 nan 0.000 0.454 121 R N 1.224 121.454 120.500 -0.451 0.000 2.091 121 R HA -0.155 4.185 4.340 0.000 0.000 0.238 121 R C 1.733 177.870 176.300 -0.271 0.000 1.136 121 R CA 2.083 57.952 56.100 -0.385 0.000 0.959 121 R CB -0.442 29.625 30.300 -0.388 0.000 0.856 121 R HN 0.386 nan 8.270 nan 0.000 0.437 122 D N 0.036 120.281 120.400 -0.259 0.000 2.149 122 D HA -0.053 4.587 4.640 0.000 0.000 0.201 122 D C 1.723 177.788 176.300 -0.392 0.000 0.972 122 D CA 1.370 55.224 54.000 -0.244 0.000 0.835 122 D CB -0.229 40.486 40.800 -0.142 0.000 0.966 122 D HN 0.361 nan 8.370 nan 0.000 0.476 123 A N 0.704 123.182 122.820 -0.570 0.000 1.902 123 A HA -0.121 4.199 4.320 0.000 0.000 0.217 123 A C 2.318 179.628 177.584 -0.456 0.000 1.181 123 A CA 0.846 52.407 52.037 -0.793 0.000 0.623 123 A CB -0.680 17.592 19.000 -1.213 0.000 0.818 123 A HN 0.196 nan 8.150 nan 0.000 0.443 124 I N -0.757 119.534 120.570 -0.465 0.000 2.394 124 I HA -0.210 3.960 4.170 0.000 0.000 0.251 124 I C 2.505 178.512 176.117 -0.183 0.000 1.136 124 I CA 1.598 62.663 61.300 -0.391 0.000 1.425 124 I CB -0.235 37.417 38.000 -0.580 0.000 1.079 124 I HN 0.536 nan 8.210 nan 0.000 0.425 125 E N 1.292 121.387 120.200 -0.175 0.000 2.150 125 E HA -0.171 4.179 4.350 0.000 0.000 0.193 125 E C 2.298 178.840 176.600 -0.096 0.000 0.985 125 E CA 0.815 57.153 56.400 -0.103 0.000 0.814 125 E CB 0.126 29.765 29.700 -0.101 0.000 0.752 125 E HN 0.480 nan 8.360 nan 0.000 0.466 126 L N 0.065 121.181 121.223 -0.179 0.000 2.179 126 L HA 0.006 4.346 4.340 0.000 0.000 0.208 126 L C 0.742 177.627 176.870 0.024 0.000 1.096 126 L CA 0.428 55.143 54.840 -0.208 0.000 0.779 126 L CB 0.110 41.731 42.059 -0.729 0.000 0.922 126 L HN 0.097 nan 8.230 nan 0.000 0.443 127 N N -0.789 117.923 118.700 0.019 0.000 2.932 127 N HA 0.180 4.920 4.740 0.000 0.000 0.242 127 N C 0.028 175.587 175.510 0.081 0.000 1.351 127 N CA 0.180 53.291 53.050 0.102 0.000 0.785 127 N CB 1.031 39.599 38.487 0.135 0.000 1.501 127 N HN 0.006 nan 8.380 nan 0.000 0.584 128 A N 1.785 124.685 122.820 0.133 0.000 2.239 128 A HA 0.265 4.585 4.320 0.000 0.000 0.209 128 A C 1.655 179.492 177.584 0.422 0.000 1.171 128 A CA 1.254 53.471 52.037 0.301 0.000 0.768 128 A CB -0.214 18.957 19.000 0.285 0.000 0.790 128 A HN 0.662 nan 8.150 nan 0.000 0.478 129 A N -0.410 122.565 122.820 0.258 0.000 2.275 129 A HA 0.105 4.425 4.320 0.000 0.000 0.212 129 A C 0.967 178.709 177.584 0.264 0.000 1.201 129 A CA -0.160 52.032 52.037 0.258 0.000 0.843 129 A CB -0.292 18.822 19.000 0.190 0.000 0.873 129 A HN 0.384 nan 8.150 nan 0.000 0.492 130 N N 1.057 119.873 118.700 0.194 0.000 2.421 130 N HA 0.064 4.804 4.740 0.000 0.000 0.260 130 N C 0.777 176.393 175.510 0.177 0.000 1.173 130 N CA -0.175 52.907 53.050 0.053 0.000 0.960 130 N CB 0.139 38.592 38.487 -0.057 0.000 1.273 130 N HN 0.533 nan 8.380 nan 0.000 0.497 131 Y N 2.000 122.472 120.300 0.286 0.000 2.256 131 Y HA -0.100 4.450 4.550 0.000 0.000 0.288 131 Y C 1.813 177.934 175.900 0.368 0.000 1.155 131 Y CA 0.999 59.306 58.100 0.346 0.000 1.203 131 Y CB -0.923 37.665 38.460 0.213 0.000 0.980 131 Y HN 0.209 nan 8.280 nan 0.000 0.530 132 T N 0.595 115.108 114.554 -0.069 0.000 2.746 132 T HA -0.147 4.203 4.350 0.000 0.000 0.267 132 T C 2.071 176.991 174.700 0.366 0.000 1.039 132 T CA 1.705 63.928 62.100 0.206 0.000 1.142 132 T CB -0.670 68.230 68.868 0.054 0.000 0.866 132 T HN 0.289 nan 8.240 nan 0.000 0.444 133 V N -0.080 119.925 119.914 0.152 0.000 2.287 133 V HA -0.200 3.920 4.120 0.000 0.000 0.248 133 V C 2.082 178.212 176.094 0.061 0.000 1.053 133 V CA 1.556 63.839 62.300 -0.028 0.000 1.027 133 V CB -0.725 30.768 31.823 -0.550 0.000 0.646 133 V HN 0.614 nan 8.190 nan 0.000 0.447 134 W N -0.637 120.749 121.300 0.144 0.000 2.363 134 W HA -0.170 4.490 4.660 0.000 0.000 0.296 134 W C 2.649 179.336 176.519 0.279 0.000 1.212 134 W CA 1.622 59.036 57.345 0.116 0.000 1.260 134 W CB -0.526 28.987 29.460 0.089 0.000 1.131 134 W HN 0.388 nan 8.180 nan 0.000 0.530 135 H N -0.892 118.485 119.070 0.512 0.000 2.293 135 H HA -0.255 4.301 4.556 0.000 0.000 0.300 135 H C 1.963 177.551 175.328 0.433 0.000 1.082 135 H CA 2.112 58.434 56.048 0.458 0.000 1.308 135 H CB -1.008 29.012 29.762 0.430 0.000 1.375 135 H HN 0.092 nan 8.280 nan 0.000 0.495 136 F N 1.457 121.472 119.950 0.110 0.000 2.126 136 F HA -0.132 4.395 4.527 0.000 0.000 0.299 136 F C 2.819 178.685 175.800 0.111 0.000 1.096 136 F CA 1.901 59.921 58.000 0.033 0.000 1.255 136 F CB -0.467 38.644 39.000 0.185 0.000 0.997 136 F HN 0.131 nan 8.300 nan 0.000 0.479 137 R N 0.206 120.800 120.500 0.158 0.000 2.105 137 R HA -0.154 4.186 4.340 0.000 0.000 0.239 137 R C 2.420 178.858 176.300 0.229 0.000 1.135 137 R CA 1.478 57.646 56.100 0.113 0.000 0.967 137 R CB -0.200 30.133 30.300 0.054 0.000 0.861 137 R HN 0.271 nan 8.270 nan 0.000 0.442 138 R N -0.339 120.345 120.500 0.308 0.000 2.092 138 R HA -0.053 4.287 4.340 0.000 0.000 0.231 138 R C 2.274 178.740 176.300 0.277 0.000 1.119 138 R CA 1.268 57.627 56.100 0.432 0.000 0.970 138 R CB -0.165 30.421 30.300 0.477 0.000 0.864 138 R HN 0.098 nan 8.270 nan 0.000 0.440 139 V N 1.739 121.665 119.914 0.020 0.000 2.287 139 V HA -0.254 3.866 4.120 0.000 0.000 0.248 139 V C 2.327 178.340 176.094 -0.134 0.000 1.053 139 V CA 1.720 63.966 62.300 -0.091 0.000 1.027 139 V CB -0.420 31.267 31.823 -0.227 0.000 0.646 139 V HN 0.293 nan 8.190 nan 0.000 0.447 140 L N -0.905 120.181 121.223 -0.229 0.000 2.056 140 L HA -0.170 4.170 4.340 0.000 0.000 0.207 140 L C 2.441 179.235 176.870 -0.127 0.000 1.078 140 L CA 1.364 56.089 54.840 -0.192 0.000 0.749 140 L CB -0.600 41.378 42.059 -0.135 0.000 0.901 140 L HN 0.299 nan 8.230 nan 0.000 0.433 141 L N -0.581 120.651 121.223 0.015 0.000 2.081 141 L HA -0.257 4.083 4.340 0.000 0.000 0.212 141 L C 2.864 179.679 176.870 -0.091 0.000 1.080 141 L CA 1.175 56.017 54.840 0.003 0.000 0.754 141 L CB -0.385 41.861 42.059 0.311 0.000 0.893 141 L HN 0.214 nan 8.230 nan 0.000 0.433 142 R N -0.350 120.087 120.500 -0.104 0.000 2.055 142 R HA -0.042 4.298 4.340 0.000 0.000 0.228 142 R C 2.543 178.742 176.300 -0.168 0.000 1.143 142 R CA 1.511 57.482 56.100 -0.215 0.000 0.945 142 R CB -0.836 29.316 30.300 -0.248 0.000 0.841 142 R HN 0.119 nan 8.270 nan 0.000 0.429 143 S N 0.660 116.278 115.700 -0.136 0.000 2.372 143 S HA -0.143 4.327 4.470 0.000 0.000 0.227 143 S C 1.545 176.066 174.600 -0.131 0.000 1.044 143 S CA 1.524 59.652 58.200 -0.119 0.000 1.050 143 S CB -0.309 62.827 63.200 -0.107 0.000 0.901 143 S HN 0.256 nan 8.310 nan 0.000 0.447 144 L N 0.907 122.027 121.223 -0.171 0.000 2.612 144 L HA 0.176 4.516 4.340 0.000 0.000 0.230 144 L C 0.214 176.968 176.870 -0.193 0.000 1.140 144 L CA 0.038 54.764 54.840 -0.191 0.000 0.896 144 L CB -0.659 41.236 42.059 -0.274 0.000 1.065 144 L HN 0.291 nan 8.230 nan 0.000 0.447 145 Q N 1.205 120.900 119.800 -0.174 0.000 2.431 145 Q HA -0.174 4.166 4.340 0.000 0.000 0.344 145 Q C -0.312 175.594 176.000 -0.157 0.000 1.384 145 Q CA 0.570 56.281 55.803 -0.153 0.000 0.984 145 Q CB -0.784 27.881 28.738 -0.122 0.000 1.204 145 Q HN 0.356 nan 8.270 nan 0.000 0.392 146 K N 0.901 121.183 120.400 -0.196 0.000 2.219 146 K HA 0.096 4.416 4.320 0.000 0.000 0.258 146 K C 0.117 176.662 176.600 -0.091 0.000 1.008 146 K CA -0.485 55.679 56.287 -0.205 0.000 0.928 146 K CB 0.435 32.724 32.500 -0.352 0.000 0.983 146 K HN 0.133 nan 8.250 nan 0.000 0.484 147 D N 2.297 122.657 120.400 -0.067 0.000 2.349 147 D HA -0.010 4.630 4.640 0.000 0.000 0.266 147 D C 1.002 177.318 176.300 0.027 0.000 1.293 147 D CA 0.136 54.125 54.000 -0.018 0.000 0.926 147 D CB 0.183 40.973 40.800 -0.017 0.000 1.090 147 D HN 0.362 nan 8.370 nan 0.000 0.502 148 L N 2.742 123.997 121.223 0.054 0.000 2.191 148 L HA -0.165 4.176 4.340 0.000 0.000 0.212 148 L C 2.156 179.070 176.870 0.072 0.000 1.103 148 L CA 0.679 55.581 54.840 0.104 0.000 0.769 148 L CB -0.246 41.905 42.059 0.154 0.000 0.908 148 L HN 0.445 nan 8.230 nan 0.000 0.438 149 Q N -0.189 119.636 119.800 0.043 0.000 2.224 149 Q HA -0.212 4.128 4.340 0.000 0.000 0.203 149 Q C 2.018 178.034 176.000 0.028 0.000 0.970 149 Q CA 1.196 57.013 55.803 0.023 0.000 0.865 149 Q CB -0.012 28.732 28.738 0.011 0.000 0.922 149 Q HN 0.405 nan 8.270 nan 0.000 0.445 150 E N 1.072 121.297 120.200 0.041 0.000 2.072 150 E HA -0.170 4.180 4.350 0.000 0.000 0.190 150 E C 1.700 178.360 176.600 0.100 0.000 0.982 150 E CA 1.242 57.673 56.400 0.051 0.000 0.803 150 E CB -0.018 29.704 29.700 0.037 0.000 0.755 150 E HN 0.210 nan 8.360 nan 0.000 0.453 151 E N -0.570 119.710 120.200 0.134 0.000 2.153 151 E HA -0.138 4.212 4.350 0.000 0.000 0.194 151 E C 1.790 178.496 176.600 0.178 0.000 0.988 151 E CA 1.201 57.739 56.400 0.229 0.000 0.811 151 E CB -0.142 29.713 29.700 0.259 0.000 0.746 151 E HN 0.229 nan 8.360 nan 0.000 0.466 152 M N 0.638 120.274 119.600 0.059 0.000 2.159 152 M HA -0.112 4.368 4.480 0.000 0.000 0.263 152 M C 1.514 177.774 176.300 -0.067 0.000 1.063 152 M CA 1.164 56.436 55.300 -0.047 0.000 1.110 152 M CB -0.929 31.627 32.600 -0.074 0.000 1.374 152 M HN 0.195 nan 8.290 nan 0.000 0.411 153 N N -0.441 118.262 118.700 0.003 0.000 2.142 153 N HA -0.180 4.560 4.740 0.000 0.000 0.186 153 N C 1.741 177.277 175.510 0.045 0.000 1.023 153 N CA 1.094 54.145 53.050 0.001 0.000 0.852 153 N CB -0.688 37.817 38.487 0.031 0.000 0.998 153 N HN 0.361 nan 8.380 nan 0.000 0.424 154 Y N 1.861 122.150 120.300 -0.019 0.000 2.070 154 Y HA -0.157 4.393 4.550 0.000 0.000 0.280 154 Y C 2.353 178.251 175.900 -0.004 0.000 1.148 154 Y CA 1.135 59.239 58.100 0.006 0.000 1.125 154 Y CB -0.727 37.766 38.460 0.055 0.000 0.975 154 Y HN -0.096 nan 8.280 nan 0.000 0.492 155 I N 0.412 120.918 120.570 -0.107 0.000 2.361 155 I HA -0.279 3.891 4.170 0.000 0.000 0.251 155 I C 2.251 178.148 176.117 -0.367 0.000 1.133 155 I CA 1.227 62.361 61.300 -0.277 0.000 1.413 155 I CB -0.637 37.279 38.000 -0.140 0.000 1.073 155 I HN 0.387 nan 8.210 nan 0.000 0.424 156 I N 0.059 120.426 120.570 -0.338 0.000 2.226 156 I HA -0.308 3.862 4.170 0.000 0.000 0.245 156 I C 2.516 178.550 176.117 -0.138 0.000 1.100 156 I CA 1.338 62.417 61.300 -0.369 0.000 1.374 156 I CB -0.649 37.157 38.000 -0.324 0.000 1.057 156 I HN 0.278 nan 8.210 nan 0.000 0.413 157 A N 1.125 123.863 122.820 -0.137 0.000 1.873 157 A HA -0.138 4.182 4.320 0.000 0.000 0.215 157 A C 2.236 179.735 177.584 -0.142 0.000 1.186 157 A CA 1.071 53.052 52.037 -0.094 0.000 0.616 157 A CB -0.504 18.457 19.000 -0.066 0.000 0.823 157 A HN 0.255 nan 8.150 nan 0.000 0.442 158 I N 0.257 120.673 120.570 -0.257 0.000 2.163 158 I HA -0.264 3.906 4.170 0.000 0.000 0.243 158 I C 2.437 178.424 176.117 -0.217 0.000 1.085 158 I CA 1.577 62.725 61.300 -0.254 0.000 1.347 158 I CB -1.147 36.644 38.000 -0.348 0.000 1.044 158 I HN 0.312 nan 8.210 nan 0.000 0.408 159 I N 0.563 120.962 120.570 -0.285 0.000 2.361 159 I HA -0.270 3.900 4.170 0.000 0.000 0.251 159 I C 2.359 178.369 176.117 -0.178 0.000 1.133 159 I CA 1.208 62.305 61.300 -0.339 0.000 1.413 159 I CB -0.350 37.334 38.000 -0.525 0.000 1.073 159 I HN 0.284 nan 8.210 nan 0.000 0.424 160 E N 0.653 120.800 120.200 -0.087 0.000 2.150 160 E HA -0.225 4.125 4.350 0.000 0.000 0.193 160 E C 1.966 178.535 176.600 -0.050 0.000 0.985 160 E CA 1.104 57.472 56.400 -0.053 0.000 0.814 160 E CB 0.032 29.723 29.700 -0.015 0.000 0.752 160 E HN 0.528 nan 8.360 nan 0.000 0.466 161 E N 0.191 120.356 120.200 -0.059 0.000 2.170 161 E HA -0.055 4.295 4.350 0.000 0.000 0.191 161 E C 0.359 176.938 176.600 -0.034 0.000 0.981 161 E CA 0.595 56.972 56.400 -0.039 0.000 0.830 161 E CB 0.324 30.001 29.700 -0.039 0.000 0.775 161 E HN 0.135 nan 8.360 nan 0.000 0.470 162 Q N 0.302 120.066 119.800 -0.060 0.000 3.075 162 Q HA 0.126 4.466 4.340 0.000 0.000 0.318 162 Q C -2.146 173.812 176.000 -0.070 0.000 0.907 162 Q CA -1.194 54.581 55.803 -0.047 0.000 0.882 162 Q CB 1.323 30.037 28.738 -0.039 0.000 1.386 162 Q HN 0.089 nan 8.270 nan 0.000 0.408 163 P HA -0.129 nan 4.420 nan 0.000 0.234 163 P C 0.288 177.702 177.300 0.190 0.000 1.167 163 P CA 0.847 64.008 63.100 0.103 0.000 0.763 163 P CB 0.431 32.196 31.700 0.108 0.000 0.835 164 K N -0.245 120.169 120.400 0.024 0.000 2.455 164 K HA 0.144 4.464 4.320 0.000 0.000 0.206 164 K C 0.476 176.905 176.600 -0.285 0.000 1.027 164 K CA -0.327 55.911 56.287 -0.082 0.000 1.113 164 K CB -0.063 32.480 32.500 0.072 0.000 0.850 164 K HN 0.115 nan 8.250 nan 0.000 0.503 165 N N 0.570 119.131 118.700 -0.232 0.000 2.434 165 N HA 0.050 4.790 4.740 0.000 0.000 0.272 165 N C 0.519 175.924 175.510 -0.176 0.000 1.040 165 N CA 0.012 52.983 53.050 -0.130 0.000 0.956 165 N CB 0.612 39.065 38.487 -0.057 0.000 1.108 165 N HN -0.060 nan 8.380 nan 0.000 0.481 166 Y N 2.527 122.821 120.300 -0.011 0.000 2.200 166 Y HA -0.172 4.378 4.550 0.000 0.000 0.290 166 Y C 2.102 178.040 175.900 0.063 0.000 1.137 166 Y CA 1.368 59.525 58.100 0.095 0.000 1.163 166 Y CB 0.130 38.675 38.460 0.140 0.000 0.988 166 Y HN 0.571 nan 8.280 nan 0.000 0.518 167 Q N -0.218 119.669 119.800 0.146 0.000 2.096 167 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 167 Q C 2.532 178.278 176.000 -0.422 0.000 0.982 167 Q CA 2.032 57.801 55.803 -0.058 0.000 0.850 167 Q CB -1.025 27.688 28.738 -0.042 0.000 0.901 167 Q HN 0.554 nan 8.270 nan 0.000 0.422 168 V N -3.321 116.290 119.914 -0.505 0.000 2.427 168 V HA -0.168 3.952 4.120 0.000 0.000 0.248 168 V C 1.626 177.401 176.094 -0.532 0.000 1.051 168 V CA 1.425 63.280 62.300 -0.742 0.000 1.048 168 V CB -1.035 30.408 31.823 -0.634 0.000 0.666 168 V HN 0.345 nan 8.190 nan 0.000 0.456 169 W N 0.270 121.399 121.300 -0.286 0.000 2.418 169 W HA 0.012 4.672 4.660 0.000 0.000 0.292 169 W C 2.684 179.100 176.519 -0.172 0.000 1.213 169 W CA 1.508 58.712 57.345 -0.235 0.000 1.283 169 W CB -0.530 28.846 29.460 -0.141 0.000 1.119 169 W HN 0.448 nan 8.180 nan 0.000 0.542 170 H N -1.336 117.749 119.070 0.025 0.000 2.321 170 H HA -0.229 4.327 4.556 0.000 0.000 0.300 170 H C 2.108 177.356 175.328 -0.134 0.000 1.087 170 H CA 2.510 58.536 56.048 -0.037 0.000 1.319 170 H CB -0.642 29.119 29.762 -0.003 0.000 1.379 170 H HN 0.149 nan 8.280 nan 0.000 0.501 171 H N 0.411 119.213 119.070 -0.447 0.000 2.290 171 H HA -0.106 4.450 4.556 0.000 0.000 0.298 171 H C 2.641 177.693 175.328 -0.459 0.000 1.087 171 H CA 2.227 57.971 56.048 -0.508 0.000 1.291 171 H CB -0.182 29.209 29.762 -0.618 0.000 1.369 171 H HN 0.286 nan 8.280 nan 0.000 0.492 172 R N 0.240 120.501 120.500 -0.398 0.000 2.091 172 R HA -0.163 4.177 4.340 0.000 0.000 0.238 172 R C 2.570 178.713 176.300 -0.262 0.000 1.136 172 R CA 1.738 57.611 56.100 -0.379 0.000 0.959 172 R CB -0.201 29.837 30.300 -0.438 0.000 0.856 172 R HN 0.335 nan 8.270 nan 0.000 0.437 173 R N 0.033 120.394 120.500 -0.230 0.000 2.096 173 R HA -0.092 4.248 4.340 0.000 0.000 0.235 173 R C 2.038 178.070 176.300 -0.447 0.000 1.127 173 R CA 1.548 57.456 56.100 -0.321 0.000 0.968 173 R CB -0.121 29.857 30.300 -0.537 0.000 0.861 173 R HN 0.129 nan 8.270 nan 0.000 0.440 174 V N 1.452 121.003 119.914 -0.606 0.000 2.343 174 V HA -0.254 3.866 4.120 0.000 0.000 0.247 174 V C 2.392 177.971 176.094 -0.859 0.000 1.051 174 V CA 1.671 63.522 62.300 -0.747 0.000 1.036 174 V CB -0.406 30.857 31.823 -0.933 0.000 0.654 174 V HN 0.341 nan 8.190 nan 0.000 0.451 175 L N -0.411 120.368 121.223 -0.740 0.000 2.012 175 L HA -0.171 4.169 4.340 0.000 0.000 0.210 175 L C 2.508 179.310 176.870 -0.113 0.000 1.073 175 L CA 1.353 55.915 54.840 -0.463 0.000 0.748 175 L CB -0.748 41.095 42.059 -0.360 0.000 0.891 175 L HN 0.201 nan 8.230 nan 0.000 0.431 176 V N -0.187 119.710 119.914 -0.029 0.000 2.392 176 V HA -0.288 3.832 4.120 0.000 0.000 0.249 176 V C 2.361 178.654 176.094 0.332 0.000 1.059 176 V CA 1.795 64.193 62.300 0.164 0.000 1.051 176 V CB -0.508 31.506 31.823 0.319 0.000 0.658 176 V HN 0.452 nan 8.190 nan 0.000 0.455 177 E N -1.084 119.312 120.200 0.328 0.000 2.072 177 E HA -0.215 4.135 4.350 0.000 0.000 0.191 177 E C 2.121 178.958 176.600 0.395 0.000 0.985 177 E CA 1.537 58.180 56.400 0.406 0.000 0.801 177 E CB -0.159 29.705 29.700 0.273 0.000 0.750 177 E HN 0.650 nan 8.360 nan 0.000 0.452 178 W N 0.775 122.150 121.300 0.124 0.000 2.354 178 W HA -0.110 4.550 4.660 0.000 0.000 0.315 178 W C 1.999 178.565 176.519 0.079 0.000 1.206 178 W CA 0.757 58.149 57.345 0.078 0.000 1.290 178 W CB -0.979 28.501 29.460 0.033 0.000 1.152 178 W HN 0.110 nan 8.180 nan 0.000 0.489 179 L N 0.259 121.674 121.223 0.320 0.000 2.291 179 L HA -0.085 4.255 4.340 0.000 0.000 0.214 179 L C 1.217 178.194 176.870 0.178 0.000 1.120 179 L CA 0.987 55.942 54.840 0.192 0.000 0.799 179 L CB -0.783 41.348 42.059 0.120 0.000 0.925 179 L HN 0.020 nan 8.230 nan 0.000 0.446 180 K N -0.041 120.517 120.400 0.263 0.000 3.088 180 K HA -0.231 4.089 4.320 0.000 0.000 0.273 180 K C -0.164 176.560 176.600 0.206 0.000 1.111 180 K CA 0.864 57.363 56.287 0.353 0.000 0.803 180 K CB -1.493 31.157 32.500 0.251 0.000 1.226 180 K HN 0.262 nan 8.250 nan 0.000 0.485 181 D N 0.171 120.578 120.400 0.013 0.000 2.454 181 D HA 0.184 4.824 4.640 0.000 0.000 0.247 181 D C -1.837 174.248 176.300 -0.358 0.000 1.129 181 D CA -2.236 51.680 54.000 -0.141 0.000 0.877 181 D CB 1.291 42.059 40.800 -0.052 0.000 1.082 181 D HN -0.075 nan 8.370 nan 0.000 0.537 182 P HA 0.043 nan 4.420 nan 0.000 0.267 182 P C 1.009 178.107 177.300 -0.337 0.000 1.289 182 P CA 0.013 62.707 63.100 -0.677 0.000 0.866 182 P CB 0.319 31.258 31.700 -1.268 0.000 1.309 183 S N 0.856 116.417 115.700 -0.232 0.000 2.407 183 S HA -0.263 4.208 4.470 0.000 0.000 0.235 183 S C 1.880 176.419 174.600 -0.100 0.000 1.036 183 S CA 1.325 59.442 58.200 -0.139 0.000 1.013 183 S CB -1.109 62.033 63.200 -0.096 0.000 0.820 183 S HN 0.307 nan 8.310 nan 0.000 0.476 184 Q N 0.157 119.902 119.800 -0.092 0.000 2.339 184 Q HA 0.077 4.417 4.340 0.000 0.000 0.205 184 Q C 1.968 177.975 176.000 0.012 0.000 0.925 184 Q CA 0.505 56.282 55.803 -0.044 0.000 0.898 184 Q CB -0.107 28.593 28.738 -0.064 0.000 1.013 184 Q HN 0.480 nan 8.270 nan 0.000 0.504 185 E N 1.814 122.013 120.200 -0.002 0.000 2.035 185 E HA -0.216 4.134 4.350 0.000 0.000 0.204 185 E C 2.117 178.775 176.600 0.097 0.000 1.025 185 E CA 1.197 57.661 56.400 0.107 0.000 0.835 185 E CB -0.568 29.153 29.700 0.035 0.000 0.764 185 E HN 0.355 nan 8.360 nan 0.000 0.457 186 L N 0.627 121.825 121.223 -0.043 0.000 2.081 186 L HA -0.212 4.128 4.340 0.000 0.000 0.212 186 L C 2.684 179.473 176.870 -0.136 0.000 1.080 186 L CA 1.563 56.324 54.840 -0.132 0.000 0.754 186 L CB -0.447 41.497 42.059 -0.192 0.000 0.893 186 L HN 0.237 nan 8.230 nan 0.000 0.433 187 E N 0.039 120.205 120.200 -0.056 0.000 2.046 187 E HA -0.237 4.113 4.350 0.000 0.000 0.190 187 E C 2.176 178.783 176.600 0.011 0.000 0.982 187 E CA 0.928 57.306 56.400 -0.036 0.000 0.800 187 E CB -0.086 29.611 29.700 -0.005 0.000 0.756 187 E HN 0.344 nan 8.360 nan 0.000 0.449 188 F N 1.707 121.622 119.950 -0.060 0.000 2.069 188 F HA -0.199 4.328 4.527 0.000 0.000 0.298 188 F C 1.941 177.727 175.800 -0.023 0.000 1.113 188 F CA 1.625 59.599 58.000 -0.043 0.000 1.214 188 F CB -0.333 38.643 39.000 -0.040 0.000 0.978 188 F HN 0.000 nan 8.300 nan 0.000 0.474 189 I N 0.441 120.920 120.570 -0.153 0.000 2.286 189 I HA -0.308 3.862 4.170 0.000 0.000 0.248 189 I C 2.695 178.632 176.117 -0.299 0.000 1.115 189 I CA 1.211 62.363 61.300 -0.248 0.000 1.392 189 I CB -1.008 36.945 38.000 -0.078 0.000 1.065 189 I HN 0.280 nan 8.210 nan 0.000 0.418 190 A N 0.478 123.159 122.820 -0.232 0.000 1.972 190 A HA -0.231 4.089 4.320 0.000 0.000 0.219 190 A C 1.938 179.455 177.584 -0.112 0.000 1.169 190 A CA 1.997 53.954 52.037 -0.133 0.000 0.635 190 A CB -0.505 18.435 19.000 -0.100 0.000 0.810 190 A HN 0.362 nan 8.150 nan 0.000 0.446 191 D N 0.101 120.400 120.400 -0.168 0.000 2.097 191 D HA -0.104 4.536 4.640 0.000 0.000 0.197 191 D C 1.938 178.123 176.300 -0.192 0.000 0.984 191 D CA 0.958 54.867 54.000 -0.151 0.000 0.826 191 D CB -0.296 40.417 40.800 -0.145 0.000 0.973 191 D HN 0.320 nan 8.370 nan 0.000 0.460 192 I N 1.124 121.496 120.570 -0.331 0.000 2.208 192 I HA -0.196 3.974 4.170 0.000 0.000 0.245 192 I C 2.464 178.490 176.117 -0.151 0.000 1.097 192 I CA 0.744 61.890 61.300 -0.257 0.000 1.363 192 I CB -0.954 36.867 38.000 -0.299 0.000 1.051 192 I HN 0.062 nan 8.210 nan 0.000 0.413 193 L N 0.455 121.565 121.223 -0.188 0.000 2.450 193 L HA -0.180 4.160 4.340 0.000 0.000 0.224 193 L C 2.070 178.909 176.870 -0.051 0.000 1.149 193 L CA 0.651 55.401 54.840 -0.151 0.000 0.816 193 L CB -0.569 41.348 42.059 -0.235 0.000 0.932 193 L HN 0.339 nan 8.230 nan 0.000 0.449 194 N N 0.310 118.979 118.700 -0.051 0.000 2.354 194 N HA -0.154 4.586 4.740 0.000 0.000 0.179 194 N C 1.812 177.316 175.510 -0.009 0.000 1.021 194 N CA 0.927 53.966 53.050 -0.018 0.000 0.887 194 N CB 0.165 38.640 38.487 -0.021 0.000 0.974 194 N HN 0.605 nan 8.380 nan 0.000 0.437 195 Q N -0.543 119.245 119.800 -0.019 0.000 2.398 195 Q HA 0.045 4.385 4.340 0.000 0.000 0.204 195 Q C -0.642 175.369 176.000 0.017 0.000 0.932 195 Q CA 0.707 56.509 55.803 -0.002 0.000 0.916 195 Q CB 0.530 29.263 28.738 -0.009 0.000 1.024 195 Q HN -0.110 nan 8.270 nan 0.000 0.504 196 D N -0.508 119.904 120.400 0.020 0.000 2.296 196 D HA 0.207 4.847 4.640 0.000 0.000 0.224 196 D C -0.382 175.960 176.300 0.070 0.000 1.324 196 D CA 0.039 54.070 54.000 0.051 0.000 0.940 196 D CB 1.039 41.876 40.800 0.061 0.000 1.492 196 D HN 0.106 nan 8.370 nan 0.000 0.531 197 A N 3.373 126.255 122.820 0.103 0.000 2.259 197 A HA -0.071 4.249 4.320 0.000 0.000 0.212 197 A C 1.387 179.199 177.584 0.380 0.000 1.178 197 A CA 0.933 53.082 52.037 0.187 0.000 0.734 197 A CB 0.020 19.120 19.000 0.166 0.000 0.774 197 A HN 0.443 nan 8.150 nan 0.000 0.481 198 K N -0.269 120.300 120.400 0.281 0.000 2.413 198 K HA 0.076 4.396 4.320 0.000 0.000 0.204 198 K C 0.079 176.861 176.600 0.303 0.000 1.041 198 K CA -0.423 56.056 56.287 0.321 0.000 1.082 198 K CB 0.231 32.837 32.500 0.177 0.000 0.871 198 K HN 0.289 nan 8.250 nan 0.000 0.535 199 N N 1.552 120.379 118.700 0.210 0.000 2.394 199 N HA -0.143 4.597 4.740 0.000 0.000 0.277 199 N C 0.500 176.088 175.510 0.129 0.000 1.346 199 N CA 0.500 53.626 53.050 0.126 0.000 0.910 199 N CB 0.174 38.681 38.487 0.034 0.000 1.201 199 N HN 0.183 nan 8.380 nan 0.000 0.488 200 Y N 4.624 124.902 120.300 -0.038 0.000 2.207 200 Y HA -0.244 4.306 4.550 0.000 0.000 0.287 200 Y C 2.064 177.784 175.900 -0.300 0.000 1.156 200 Y CA 1.711 59.738 58.100 -0.122 0.000 1.182 200 Y CB 0.046 38.364 38.460 -0.236 0.000 0.979 200 Y HN 0.715 nan 8.280 nan 0.000 0.521 201 H N -1.282 117.629 119.070 -0.265 0.000 2.353 201 H HA -0.137 4.419 4.556 0.000 0.000 0.300 201 H C 2.341 176.975 175.328 -1.156 0.000 1.090 201 H CA 1.254 56.826 56.048 -0.793 0.000 1.327 201 H CB -0.651 28.335 29.762 -1.292 0.000 1.383 201 H HN 0.482 nan 8.280 nan 0.000 0.508 202 A N 0.871 123.172 122.820 -0.865 0.000 1.877 202 A HA -0.173 4.148 4.320 0.000 0.000 0.216 202 A C 2.286 179.561 177.584 -0.515 0.000 1.186 202 A CA 1.320 52.874 52.037 -0.805 0.000 0.620 202 A CB -1.170 17.525 19.000 -0.509 0.000 0.822 202 A HN 0.434 nan 8.150 nan 0.000 0.443 203 W N -0.420 120.690 121.300 -0.316 0.000 2.388 203 W HA -0.111 4.549 4.660 0.000 0.000 0.294 203 W C 2.642 178.974 176.519 -0.311 0.000 1.212 203 W CA 1.371 58.545 57.345 -0.285 0.000 1.271 203 W CB -0.184 29.065 29.460 -0.352 0.000 1.126 203 W HN 0.498 nan 8.180 nan 0.000 0.535 204 Q N -0.445 119.260 119.800 -0.158 0.000 2.050 204 Q HA -0.295 4.045 4.340 0.000 0.000 0.202 204 Q C 2.100 178.115 176.000 0.026 0.000 0.980 204 Q CA 2.074 57.810 55.803 -0.111 0.000 0.840 204 Q CB -0.368 28.316 28.738 -0.090 0.000 0.898 204 Q HN 0.373 nan 8.270 nan 0.000 0.424 205 H N -0.024 118.984 119.070 -0.104 0.000 2.353 205 H HA -0.046 4.510 4.556 0.000 0.000 0.300 205 H C 2.068 177.509 175.328 0.190 0.000 1.090 205 H CA 1.957 58.072 56.048 0.112 0.000 1.327 205 H CB 0.102 29.947 29.762 0.138 0.000 1.383 205 H HN 0.120 nan 8.280 nan 0.000 0.508 206 R N 0.049 120.588 120.500 0.065 0.000 2.081 206 R HA -0.145 4.195 4.340 0.000 0.000 0.235 206 R C 2.284 178.572 176.300 -0.020 0.000 1.131 206 R CA 1.862 57.957 56.100 -0.009 0.000 0.960 206 R CB -0.012 30.244 30.300 -0.072 0.000 0.856 206 R HN 0.518 nan 8.270 nan 0.000 0.436 207 Q N -1.033 118.736 119.800 -0.051 0.000 2.119 207 Q HA -0.221 4.119 4.340 0.000 0.000 0.201 207 Q C 1.715 177.741 176.000 0.043 0.000 0.972 207 Q CA 1.628 57.332 55.803 -0.165 0.000 0.847 207 Q CB -0.229 28.178 28.738 -0.551 0.000 0.903 207 Q HN 0.463 nan 8.270 nan 0.000 0.433 208 W N 0.952 122.205 121.300 -0.078 0.000 2.354 208 W HA -0.222 4.438 4.660 0.000 0.000 0.315 208 W C 1.862 178.367 176.519 -0.024 0.000 1.206 208 W CA 1.436 58.762 57.345 -0.031 0.000 1.290 208 W CB -0.568 28.862 29.460 -0.051 0.000 1.152 208 W HN -0.182 nan 8.180 nan 0.000 0.489 209 V N 1.689 121.420 119.914 -0.306 0.000 2.231 209 V HA -0.377 3.743 4.120 0.000 0.000 0.248 209 V C 2.365 178.246 176.094 -0.356 0.000 1.054 209 V CA 2.502 64.505 62.300 -0.494 0.000 1.015 209 V CB -1.151 30.505 31.823 -0.277 0.000 0.638 209 V HN 0.268 nan 8.190 nan 0.000 0.444 210 I N -0.500 119.878 120.570 -0.319 0.000 2.194 210 I HA -0.365 3.805 4.170 0.000 0.000 0.246 210 I C 2.646 178.326 176.117 -0.727 0.000 1.093 210 I CA 2.135 63.119 61.300 -0.526 0.000 1.355 210 I CB -0.335 37.354 38.000 -0.518 0.000 1.046 210 I HN 0.395 nan 8.210 nan 0.000 0.413 211 Q N 0.793 120.338 119.800 -0.424 0.000 2.020 211 Q HA -0.257 4.083 4.340 0.000 0.000 0.198 211 Q C 2.083 177.957 176.000 -0.210 0.000 0.974 211 Q CA 1.648 57.350 55.803 -0.168 0.000 0.829 211 Q CB -0.013 28.804 28.738 0.132 0.000 0.894 211 Q HN 0.262 nan 8.270 nan 0.000 0.433 212 E N -0.594 119.343 120.200 -0.438 0.000 2.110 212 E HA -0.144 4.206 4.350 0.000 0.000 0.193 212 E C 0.324 176.468 176.600 -0.760 0.000 0.988 212 E CA 1.232 57.241 56.400 -0.652 0.000 0.804 212 E CB -0.001 29.009 29.700 -1.150 0.000 0.745 212 E HN 0.440 nan 8.360 nan 0.000 0.458 213 F N -0.080 119.642 119.950 -0.381 0.000 2.668 213 F HA 0.386 4.913 4.527 0.000 0.000 0.301 213 F C -0.111 175.564 175.800 -0.209 0.000 1.106 213 F CA -0.376 57.469 58.000 -0.258 0.000 1.289 213 F CB 0.197 39.033 39.000 -0.273 0.000 1.006 213 F HN -0.229 nan 8.300 nan 0.000 0.535 214 R N 1.241 121.674 120.500 -0.112 0.000 3.092 214 R HA -0.194 4.146 4.340 0.000 0.000 0.245 214 R C -0.682 175.521 176.300 -0.161 0.000 0.881 214 R CA 0.278 56.342 56.100 -0.060 0.000 0.614 214 R CB -2.168 28.227 30.300 0.157 0.000 1.128 214 R HN 0.385 nan 8.270 nan 0.000 0.483 215 L N -0.022 120.931 121.223 -0.449 0.000 2.956 215 L HA 0.175 4.515 4.340 0.000 0.000 0.232 215 L C 0.919 177.599 176.870 -0.316 0.000 1.291 215 L CA -0.341 54.330 54.840 -0.281 0.000 1.122 215 L CB -0.129 41.786 42.059 -0.239 0.000 1.461 215 L HN 0.359 nan 8.230 nan 0.000 0.470 216 W N -0.782 120.496 121.300 -0.038 0.000 2.576 216 W HA -0.004 4.656 4.660 0.000 0.000 0.270 216 W C 1.783 178.277 176.519 -0.042 0.000 1.255 216 W CA -0.167 57.146 57.345 -0.054 0.000 1.314 216 W CB -0.097 29.304 29.460 -0.098 0.000 1.101 216 W HN 0.316 nan 8.180 nan 0.000 0.595 217 D N 0.608 121.110 120.400 0.170 0.000 2.218 217 D HA -0.249 4.391 4.640 0.000 0.000 0.194 217 D C 0.809 177.145 176.300 0.061 0.000 1.007 217 D CA 1.788 55.841 54.000 0.089 0.000 0.879 217 D CB -0.592 40.239 40.800 0.051 0.000 0.918 217 D HN 0.420 nan 8.370 nan 0.000 0.449 218 N N -1.220 117.512 118.700 0.052 0.000 2.159 218 N HA 0.050 4.790 4.740 0.000 0.000 0.217 218 N C 0.988 176.550 175.510 0.087 0.000 1.223 218 N CA -0.149 52.931 53.050 0.049 0.000 0.896 218 N CB 0.778 39.278 38.487 0.022 0.000 1.064 218 N HN -0.083 nan 8.380 nan 0.000 0.518 219 E N 1.382 121.648 120.200 0.109 0.000 2.072 219 E HA -0.074 4.276 4.350 0.000 0.000 0.191 219 E C 1.634 178.348 176.600 0.190 0.000 0.985 219 E CA 0.768 57.276 56.400 0.180 0.000 0.801 219 E CB -0.080 29.744 29.700 0.206 0.000 0.750 219 E HN 0.226 nan 8.360 nan 0.000 0.452 220 L N 0.956 122.246 121.223 0.111 0.000 2.127 220 L HA -0.175 4.165 4.340 0.000 0.000 0.211 220 L C 2.296 179.165 176.870 -0.002 0.000 1.089 220 L CA 1.976 56.832 54.840 0.027 0.000 0.757 220 L CB -0.554 41.485 42.059 -0.032 0.000 0.899 220 L HN 0.289 nan 8.230 nan 0.000 0.434 221 Q N -2.067 117.757 119.800 0.040 0.000 2.083 221 Q HA -0.261 4.079 4.340 0.000 0.000 0.198 221 Q C 2.263 178.304 176.000 0.068 0.000 0.969 221 Q CA 1.556 57.376 55.803 0.029 0.000 0.838 221 Q CB -0.394 28.370 28.738 0.043 0.000 0.900 221 Q HN 0.609 nan 8.270 nan 0.000 0.436 222 Y N 0.686 120.987 120.300 0.003 0.000 2.165 222 Y HA -0.237 4.313 4.550 0.000 0.000 0.286 222 Y C 1.971 177.887 175.900 0.025 0.000 1.155 222 Y CA 1.530 59.642 58.100 0.021 0.000 1.164 222 Y CB -0.402 38.085 38.460 0.044 0.000 0.978 222 Y HN -0.043 nan 8.280 nan 0.000 0.513 223 V N 0.516 120.427 119.914 -0.005 0.000 2.295 223 V HA -0.310 3.810 4.120 0.000 0.000 0.246 223 V C 2.181 178.150 176.094 -0.209 0.000 1.049 223 V CA 2.273 64.494 62.300 -0.132 0.000 1.024 223 V CB -0.669 31.104 31.823 -0.084 0.000 0.648 223 V HN 0.389 nan 8.190 nan 0.000 0.447 224 D N -0.678 119.626 120.400 -0.160 0.000 2.123 224 D HA -0.220 4.420 4.640 0.000 0.000 0.196 224 D C 2.187 178.424 176.300 -0.104 0.000 0.992 224 D CA 1.543 55.467 54.000 -0.127 0.000 0.833 224 D CB -0.176 40.566 40.800 -0.097 0.000 0.954 224 D HN 0.524 nan 8.370 nan 0.000 0.455 225 Q N 0.346 120.074 119.800 -0.120 0.000 2.046 225 Q HA -0.116 4.224 4.340 0.000 0.000 0.200 225 Q C 2.492 178.398 176.000 -0.156 0.000 0.975 225 Q CA 0.774 56.508 55.803 -0.114 0.000 0.836 225 Q CB -0.153 28.526 28.738 -0.098 0.000 0.896 225 Q HN 0.306 nan 8.270 nan 0.000 0.428 226 L N 0.550 121.615 121.223 -0.263 0.000 2.141 226 L HA -0.162 4.178 4.340 0.000 0.000 0.209 226 L C 2.483 179.261 176.870 -0.154 0.000 1.094 226 L CA 0.578 55.283 54.840 -0.225 0.000 0.763 226 L CB -0.269 41.614 42.059 -0.293 0.000 0.908 226 L HN 0.307 nan 8.230 nan 0.000 0.437 227 L N -0.630 120.479 121.223 -0.192 0.000 2.201 227 L HA -0.209 4.131 4.340 0.000 0.000 0.212 227 L C 2.767 179.583 176.870 -0.091 0.000 1.105 227 L CA 0.890 55.615 54.840 -0.192 0.000 0.775 227 L CB -0.326 41.548 42.059 -0.307 0.000 0.913 227 L HN 0.090 nan 8.230 nan 0.000 0.440 228 K N -0.575 119.782 120.400 -0.071 0.000 2.167 228 K HA -0.088 4.232 4.320 0.000 0.000 0.203 228 K C 1.817 178.404 176.600 -0.023 0.000 1.052 228 K CA 0.868 57.134 56.287 -0.035 0.000 0.956 228 K CB -0.224 32.260 32.500 -0.027 0.000 0.735 228 K HN 0.506 nan 8.250 nan 0.000 0.451 229 E N 0.102 120.282 120.200 -0.033 0.000 2.150 229 E HA -0.113 4.238 4.350 0.000 0.000 0.193 229 E C 0.198 176.801 176.600 0.004 0.000 0.985 229 E CA 1.172 57.563 56.400 -0.015 0.000 0.814 229 E CB 0.160 29.845 29.700 -0.024 0.000 0.752 229 E HN 0.267 nan 8.360 nan 0.000 0.466 230 D N -0.636 119.767 120.400 0.004 0.000 2.362 230 D HA -0.033 4.608 4.640 0.000 0.000 0.232 230 D C -0.050 176.282 176.300 0.053 0.000 1.329 230 D CA -0.172 53.849 54.000 0.035 0.000 0.944 230 D CB 0.890 41.717 40.800 0.045 0.000 1.471 230 D HN -0.119 nan 8.370 nan 0.000 0.533 231 V N 4.339 124.299 119.914 0.077 0.000 3.186 231 V HA -0.029 4.091 4.120 0.000 0.000 0.270 231 V C 1.651 177.923 176.094 0.296 0.000 1.149 231 V CA 1.509 63.906 62.300 0.162 0.000 1.160 231 V CB -0.367 31.546 31.823 0.149 0.000 0.758 231 V HN 0.446 nan 8.190 nan 0.000 0.516 232 R N 0.255 120.864 120.500 0.183 0.000 2.317 232 R HA 0.116 4.456 4.340 0.000 0.000 0.208 232 R C 0.741 177.135 176.300 0.157 0.000 0.914 232 R CA -0.140 56.056 56.100 0.159 0.000 1.060 232 R CB -0.158 30.206 30.300 0.107 0.000 1.015 232 R HN 0.398 nan 8.270 nan 0.000 0.498 233 N N 1.828 120.623 118.700 0.158 0.000 2.406 233 N HA -0.074 4.666 4.740 0.000 0.000 0.269 233 N C 0.507 176.102 175.510 0.141 0.000 1.210 233 N CA 0.264 53.379 53.050 0.107 0.000 0.966 233 N CB 0.477 39.000 38.487 0.060 0.000 1.293 233 N HN 0.029 nan 8.380 nan 0.000 0.491 234 N N 1.881 120.640 118.700 0.099 0.000 2.205 234 N HA -0.124 4.616 4.740 0.000 0.000 0.186 234 N C 1.090 176.575 175.510 -0.041 0.000 1.015 234 N CA 1.372 54.470 53.050 0.079 0.000 0.862 234 N CB 0.233 38.726 38.487 0.010 0.000 0.986 234 N HN 0.387 nan 8.380 nan 0.000 0.429 235 S N -1.031 114.544 115.700 -0.207 0.000 2.382 235 S HA -0.068 4.402 4.470 0.000 0.000 0.228 235 S C 1.958 176.058 174.600 -0.833 0.000 1.027 235 S CA 0.996 58.825 58.200 -0.618 0.000 0.991 235 S CB -0.205 62.470 63.200 -0.875 0.000 0.823 235 S HN 0.188 nan 8.310 nan 0.000 0.469 236 V N -0.159 119.426 119.914 -0.548 0.000 2.453 236 V HA -0.120 4.000 4.120 0.000 0.000 0.247 236 V C 1.852 177.721 176.094 -0.375 0.000 1.048 236 V CA 1.222 63.224 62.300 -0.497 0.000 1.049 236 V CB -0.795 30.840 31.823 -0.315 0.000 0.672 236 V HN 0.559 nan 8.190 nan 0.000 0.457 237 W N 0.651 121.809 121.300 -0.236 0.000 2.363 237 W HA -0.158 4.502 4.660 0.000 0.000 0.296 237 W C 2.509 178.961 176.519 -0.113 0.000 1.212 237 W CA 1.756 58.979 57.345 -0.204 0.000 1.260 237 W CB -0.548 28.817 29.460 -0.159 0.000 1.131 237 W HN 0.310 nan 8.180 nan 0.000 0.530 238 N N 0.126 118.863 118.700 0.062 0.000 2.142 238 N HA -0.244 4.496 4.740 0.000 0.000 0.186 238 N C 1.741 177.309 175.510 0.097 0.000 1.023 238 N CA 1.719 54.807 53.050 0.064 0.000 0.852 238 N CB -0.365 38.068 38.487 -0.089 0.000 0.998 238 N HN 0.005 nan 8.380 nan 0.000 0.424 239 Q N 0.832 120.575 119.800 -0.094 0.000 2.124 239 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 239 Q C 2.088 178.231 176.000 0.238 0.000 0.977 239 Q CA 1.446 57.291 55.803 0.070 0.000 0.850 239 Q CB -0.268 28.433 28.738 -0.062 0.000 0.901 239 Q HN 0.353 nan 8.270 nan 0.000 0.429 240 R N -0.999 119.547 120.500 0.077 0.000 2.083 240 R HA -0.214 4.126 4.340 0.000 0.000 0.237 240 R C 2.359 178.822 176.300 0.272 0.000 1.137 240 R CA 1.717 57.849 56.100 0.054 0.000 0.951 240 R CB -0.557 29.607 30.300 -0.226 0.000 0.851 240 R HN 0.515 nan 8.270 nan 0.000 0.434 241 H N -0.306 118.985 119.070 0.369 0.000 2.421 241 H HA -0.175 4.381 4.556 0.000 0.000 0.298 241 H C 1.810 177.383 175.328 0.408 0.000 1.087 241 H CA 1.787 58.159 56.048 0.540 0.000 1.330 241 H CB -0.199 29.881 29.762 0.529 0.000 1.388 241 H HN 0.256 nan 8.280 nan 0.000 0.526 242 F N 1.171 121.319 119.950 0.331 0.000 2.075 242 F HA -0.198 4.329 4.527 0.000 0.000 0.297 242 F C 2.384 178.325 175.800 0.236 0.000 1.113 242 F CA 1.570 59.741 58.000 0.285 0.000 1.218 242 F CB -0.905 38.257 39.000 0.270 0.000 0.984 242 F HN -0.050 nan 8.300 nan 0.000 0.472 243 V N 1.247 121.241 119.914 0.135 0.000 2.233 243 V HA -0.341 3.780 4.120 0.000 0.000 0.247 243 V C 2.549 178.510 176.094 -0.221 0.000 1.050 243 V CA 2.401 64.707 62.300 0.010 0.000 1.010 243 V CB -0.764 31.150 31.823 0.152 0.000 0.637 243 V HN 0.412 nan 8.190 nan 0.000 0.444 244 I N 1.117 121.578 120.570 -0.181 0.000 2.127 244 I HA -0.261 3.909 4.170 0.000 0.000 0.241 244 I C 2.656 178.495 176.117 -0.465 0.000 1.075 244 I CA 2.053 63.130 61.300 -0.372 0.000 1.334 244 I CB -0.580 37.126 38.000 -0.489 0.000 1.040 244 I HN 0.503 nan 8.210 nan 0.000 0.405 245 S N 0.305 115.795 115.700 -0.351 0.000 2.469 245 S HA -0.108 4.362 4.470 0.000 0.000 0.238 245 S C 1.541 175.954 174.600 -0.311 0.000 0.998 245 S CA 0.981 59.031 58.200 -0.251 0.000 0.957 245 S CB -0.400 62.710 63.200 -0.150 0.000 0.764 245 S HN 0.443 nan 8.310 nan 0.000 0.514 246 N N 1.087 119.482 118.700 -0.507 0.000 2.280 246 N HA 0.109 4.849 4.740 0.000 0.000 0.192 246 N C 1.229 176.177 175.510 -0.937 0.000 1.109 246 N CA 1.139 53.722 53.050 -0.780 0.000 0.855 246 N CB 0.695 38.409 38.487 -1.289 0.000 0.974 246 N HN 0.822 nan 8.380 nan 0.000 0.482 247 T N -2.792 111.347 114.554 -0.691 0.000 3.330 247 T HA -0.010 4.340 4.350 0.000 0.000 0.185 247 T C 1.928 176.406 174.700 -0.370 0.000 0.874 247 T CA 0.921 62.683 62.100 -0.564 0.000 1.268 247 T CB -0.726 67.867 68.868 -0.458 0.000 1.866 247 T HN 0.013 nan 8.240 nan 0.000 0.395 248 T N -0.378 113.982 114.554 -0.323 0.000 2.951 248 T HA 0.417 4.767 4.350 0.000 0.000 0.268 248 T C 1.466 176.013 174.700 -0.255 0.000 1.073 248 T CA 0.916 62.861 62.100 -0.258 0.000 1.134 248 T CB -1.302 67.421 68.868 -0.242 0.000 0.884 248 T HN 1.677 nan 8.240 nan 0.000 0.479 249 G N 0.304 108.905 108.800 -0.331 0.000 2.795 249 G HA2 -0.171 3.789 3.960 0.000 0.000 0.664 249 G HA3 -0.171 3.789 3.960 0.000 0.000 0.664 249 G C -0.208 174.501 174.900 -0.318 0.000 1.381 249 G CA -0.119 44.831 45.100 -0.251 0.000 0.853 249 G HN 0.353 nan 8.290 nan 0.000 0.545 250 Y N 0.550 120.794 120.300 -0.092 0.000 2.467 250 Y HA 0.223 4.773 4.550 0.000 0.000 0.250 250 Y C 2.825 178.704 175.900 -0.035 0.000 1.155 250 Y CA 1.023 59.083 58.100 -0.065 0.000 1.249 250 Y CB 0.561 38.981 38.460 -0.066 0.000 1.146 250 Y HN 0.727 nan 8.280 nan 0.000 0.524 251 S N -1.039 114.713 115.700 0.087 0.000 2.442 251 S HA -0.153 4.317 4.470 0.000 0.000 0.236 251 S C 0.725 175.346 174.600 0.036 0.000 1.007 251 S CA 0.754 58.990 58.200 0.060 0.000 0.965 251 S CB -0.309 62.910 63.200 0.031 0.000 0.773 251 S HN 0.330 nan 8.310 nan 0.000 0.504 252 D N 1.773 122.175 120.400 0.004 0.000 2.359 252 D HA 0.178 4.818 4.640 0.000 0.000 0.250 252 D C 1.052 177.361 176.300 0.015 0.000 1.264 252 D CA -0.241 53.754 54.000 -0.008 0.000 0.911 252 D CB 0.418 41.191 40.800 -0.045 0.000 1.056 252 D HN 0.170 nan 8.370 nan 0.000 0.499 253 R N 2.857 123.377 120.500 0.033 0.000 2.185 253 R HA -0.228 4.112 4.340 0.000 0.000 0.247 253 R C 1.851 178.173 176.300 0.036 0.000 1.159 253 R CA 1.605 57.736 56.100 0.051 0.000 0.988 253 R CB -0.129 30.204 30.300 0.055 0.000 0.871 253 R HN 0.522 nan 8.270 nan 0.000 0.458 254 A N 0.390 123.219 122.820 0.014 0.000 1.898 254 A HA -0.093 4.227 4.320 0.000 0.000 0.216 254 A C 2.324 179.908 177.584 -0.001 0.000 1.181 254 A CA 1.301 53.341 52.037 0.005 0.000 0.620 254 A CB -0.312 18.683 19.000 -0.009 0.000 0.819 254 A HN 0.120 nan 8.150 nan 0.000 0.442 255 V N -0.289 119.614 119.914 -0.019 0.000 2.307 255 V HA -0.194 3.926 4.120 0.000 0.000 0.245 255 V C 2.457 178.564 176.094 0.022 0.000 1.045 255 V CA 1.748 64.023 62.300 -0.042 0.000 1.024 255 V CB -0.866 30.881 31.823 -0.127 0.000 0.651 255 V HN 0.549 nan 8.190 nan 0.000 0.449 256 L N 0.600 121.863 121.223 0.067 0.000 2.012 256 L HA -0.222 4.118 4.340 0.000 0.000 0.210 256 L C 2.481 179.394 176.870 0.073 0.000 1.073 256 L CA 2.477 57.391 54.840 0.123 0.000 0.748 256 L CB -0.732 41.387 42.059 0.099 0.000 0.891 256 L HN 0.502 nan 8.230 nan 0.000 0.431 257 E N -0.750 119.480 120.200 0.050 0.000 2.077 257 E HA -0.288 4.062 4.350 0.000 0.000 0.193 257 E C 2.451 179.083 176.600 0.053 0.000 0.989 257 E CA 1.101 57.525 56.400 0.039 0.000 0.800 257 E CB -0.244 29.478 29.700 0.037 0.000 0.746 257 E HN 0.465 nan 8.360 nan 0.000 0.452 258 R N 0.257 120.788 120.500 0.052 0.000 2.091 258 R HA -0.173 4.167 4.340 0.000 0.000 0.238 258 R C 2.027 178.402 176.300 0.125 0.000 1.136 258 R CA 1.661 57.797 56.100 0.061 0.000 0.959 258 R CB -0.033 30.278 30.300 0.017 0.000 0.856 258 R HN 0.153 nan 8.270 nan 0.000 0.437 259 E N 0.156 120.448 120.200 0.154 0.000 2.047 259 E HA -0.119 4.231 4.350 0.000 0.000 0.191 259 E C 2.103 178.886 176.600 0.306 0.000 0.987 259 E CA 1.099 57.676 56.400 0.296 0.000 0.799 259 E CB -0.379 29.561 29.700 0.400 0.000 0.752 259 E HN 0.174 nan 8.360 nan 0.000 0.449 260 V N 1.407 121.411 119.914 0.151 0.000 2.407 260 V HA -0.257 3.863 4.120 0.000 0.000 0.248 260 V C 2.513 178.637 176.094 0.051 0.000 1.055 260 V CA 1.815 64.149 62.300 0.056 0.000 1.049 260 V CB -0.428 31.364 31.823 -0.051 0.000 0.662 260 V HN 0.197 nan 8.190 nan 0.000 0.455 261 Q N -0.576 119.269 119.800 0.075 0.000 2.079 261 Q HA -0.215 4.125 4.340 0.000 0.000 0.200 261 Q C 2.049 178.104 176.000 0.091 0.000 0.974 261 Q CA 1.977 57.812 55.803 0.053 0.000 0.840 261 Q CB -0.655 28.117 28.738 0.057 0.000 0.898 261 Q HN 0.721 nan 8.270 nan 0.000 0.430 262 Y N 0.302 120.628 120.300 0.043 0.000 2.165 262 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 262 Y C 2.027 177.980 175.900 0.089 0.000 1.155 262 Y CA 2.315 60.447 58.100 0.053 0.000 1.164 262 Y CB -0.527 37.973 38.460 0.065 0.000 0.978 262 Y HN 0.146 nan 8.280 nan 0.000 0.513 263 T N 1.247 115.911 114.554 0.183 0.000 2.737 263 T HA -0.174 4.176 4.350 0.000 0.000 0.265 263 T C 2.046 176.652 174.700 -0.158 0.000 1.038 263 T CA 1.737 63.898 62.100 0.102 0.000 1.144 263 T CB -0.610 68.402 68.868 0.239 0.000 0.866 263 T HN 0.318 nan 8.240 nan 0.000 0.434 264 L N 1.151 122.272 121.223 -0.171 0.000 2.127 264 L HA -0.158 4.182 4.340 0.000 0.000 0.211 264 L C 3.010 179.756 176.870 -0.207 0.000 1.089 264 L CA 1.235 55.926 54.840 -0.248 0.000 0.757 264 L CB -0.657 41.285 42.059 -0.195 0.000 0.899 264 L HN 0.229 nan 8.230 nan 0.000 0.434 265 E N -0.750 119.349 120.200 -0.168 0.000 2.072 265 E HA -0.183 4.167 4.350 0.000 0.000 0.191 265 E C 2.189 178.688 176.600 -0.168 0.000 0.985 265 E CA 1.245 57.552 56.400 -0.155 0.000 0.801 265 E CB -0.222 29.393 29.700 -0.142 0.000 0.750 265 E HN 0.388 nan 8.360 nan 0.000 0.452 266 M N -0.328 119.135 119.600 -0.228 0.000 2.175 266 M HA 0.054 4.534 4.480 0.000 0.000 0.264 266 M C 2.353 178.596 176.300 -0.095 0.000 1.063 266 M CA 1.306 56.519 55.300 -0.146 0.000 1.119 266 M CB -0.973 31.591 32.600 -0.060 0.000 1.377 266 M HN 0.246 nan 8.290 nan 0.000 0.415 267 I N 0.575 121.031 120.570 -0.191 0.000 2.315 267 I HA -0.271 3.899 4.170 0.000 0.000 0.248 267 I C 2.872 178.980 176.117 -0.016 0.000 1.117 267 I CA 1.678 62.859 61.300 -0.198 0.000 1.404 267 I CB -0.726 36.974 38.000 -0.501 0.000 1.071 267 I HN 0.340 nan 8.210 nan 0.000 0.419 268 K N 0.708 121.070 120.400 -0.063 0.000 2.147 268 K HA -0.134 4.186 4.320 0.000 0.000 0.205 268 K C 1.817 178.512 176.600 0.158 0.000 1.049 268 K CA 1.309 57.600 56.287 0.007 0.000 0.936 268 K CB -0.919 31.506 32.500 -0.124 0.000 0.722 268 K HN 0.162 nan 8.250 nan 0.000 0.446 269 L N -0.543 120.721 121.223 0.069 0.000 2.179 269 L HA 0.115 4.455 4.340 0.000 0.000 0.208 269 L C 0.425 177.353 176.870 0.096 0.000 1.096 269 L CA 0.981 55.864 54.840 0.072 0.000 0.779 269 L CB 0.668 42.742 42.059 0.026 0.000 0.922 269 L HN 0.147 nan 8.230 nan 0.000 0.443 270 V N -0.443 119.537 119.914 0.110 0.000 2.658 270 V HA 0.199 4.320 4.120 0.000 0.000 0.259 270 V C -1.810 174.403 176.094 0.198 0.000 0.933 270 V CA -0.737 61.647 62.300 0.140 0.000 0.871 270 V CB 1.282 33.177 31.823 0.120 0.000 1.062 270 V HN 0.010 nan 8.190 nan 0.000 0.479 271 P HA -0.156 nan 4.420 nan 0.000 0.217 271 P C 0.608 178.215 177.300 0.512 0.000 1.148 271 P CA 1.255 64.593 63.100 0.396 0.000 0.828 271 P CB 0.063 31.978 31.700 0.358 0.000 0.783 272 H N -0.131 119.128 119.070 0.315 0.000 2.726 272 H HA 0.370 4.926 4.556 0.000 0.000 0.244 272 H C -0.546 175.011 175.328 0.382 0.000 1.669 272 H CA -0.545 55.734 56.048 0.385 0.000 1.293 272 H CB -1.197 28.694 29.762 0.215 0.000 1.640 272 H HN -0.178 nan 8.280 nan 0.000 0.553 273 N N 2.894 121.721 118.700 0.211 0.000 2.621 273 N HA 0.002 4.742 4.740 0.000 0.000 0.271 273 N C 0.578 175.892 175.510 -0.326 0.000 1.181 273 N CA -0.360 52.667 53.050 -0.038 0.000 0.805 273 N CB 0.839 39.324 38.487 -0.005 0.000 1.351 273 N HN 0.680 nan 8.380 nan 0.000 0.539 274 E N 1.296 121.030 120.200 -0.776 0.000 2.097 274 E HA -0.178 4.172 4.350 0.000 0.000 0.196 274 E C 0.734 177.049 176.600 -0.474 0.000 1.000 274 E CA 1.447 57.268 56.400 -0.965 0.000 0.804 274 E CB 0.333 29.577 29.700 -0.760 0.000 0.740 274 E HN 0.597 nan 8.360 nan 0.000 0.454 275 S N 0.250 115.693 115.700 -0.428 0.000 2.359 275 S HA -0.232 4.238 4.470 0.000 0.000 0.223 275 S C 2.031 176.067 174.600 -0.941 0.000 1.039 275 S CA 1.237 59.114 58.200 -0.539 0.000 1.042 275 S CB -0.354 62.559 63.200 -0.478 0.000 0.915 275 S HN 0.499 nan 8.310 nan 0.000 0.439 276 A N 0.483 122.612 122.820 -1.152 0.000 1.877 276 A HA -0.135 4.185 4.320 0.000 0.000 0.216 276 A C 1.876 179.025 177.584 -0.726 0.000 1.186 276 A CA 1.492 52.695 52.037 -1.390 0.000 0.620 276 A CB -1.131 17.310 19.000 -0.932 0.000 0.822 276 A HN 0.675 nan 8.150 nan 0.000 0.443 277 W N 0.405 121.463 121.300 -0.403 0.000 2.363 277 W HA -0.125 4.535 4.660 0.000 0.000 0.296 277 W C 2.174 178.633 176.519 -0.100 0.000 1.212 277 W CA 1.135 58.386 57.345 -0.156 0.000 1.260 277 W CB -0.307 29.087 29.460 -0.110 0.000 1.131 277 W HN 0.321 nan 8.180 nan 0.000 0.530 278 N N -0.804 117.888 118.700 -0.014 0.000 2.188 278 N HA -0.225 4.515 4.740 0.000 0.000 0.184 278 N C 1.415 176.913 175.510 -0.020 0.000 1.018 278 N CA 1.413 54.444 53.050 -0.032 0.000 0.858 278 N CB -1.046 37.386 38.487 -0.092 0.000 0.989 278 N HN 0.225 nan 8.380 nan 0.000 0.426 279 Y N 1.425 121.612 120.300 -0.189 0.000 2.163 279 Y HA -0.126 4.424 4.550 0.000 0.000 0.288 279 Y C 2.273 178.159 175.900 -0.023 0.000 1.136 279 Y CA 0.993 59.053 58.100 -0.066 0.000 1.147 279 Y CB -0.623 37.840 38.460 0.004 0.000 0.987 279 Y HN -0.034 nan 8.280 nan 0.000 0.509 280 L N 1.241 122.456 121.223 -0.014 0.000 1.989 280 L HA -0.230 4.110 4.340 0.000 0.000 0.211 280 L C 2.464 179.377 176.870 0.072 0.000 1.071 280 L CA 2.270 57.102 54.840 -0.014 0.000 0.749 280 L CB -1.001 41.045 42.059 -0.021 0.000 0.890 280 L HN 0.241 nan 8.230 nan 0.000 0.431 281 K N -0.950 119.562 120.400 0.186 0.000 2.097 281 K HA -0.114 4.206 4.320 0.000 0.000 0.205 281 K C 1.964 178.493 176.600 -0.119 0.000 1.050 281 K CA 1.163 57.443 56.287 -0.012 0.000 0.938 281 K CB -0.507 31.864 32.500 -0.214 0.000 0.718 281 K HN 0.542 nan 8.250 nan 0.000 0.442 282 G N 2.294 111.003 108.800 -0.152 0.000 2.446 282 G HA2 -0.244 3.716 3.960 0.000 0.000 0.217 282 G HA3 -0.244 3.716 3.960 0.000 0.000 0.217 282 G C 1.471 176.209 174.900 -0.269 0.000 1.168 282 G CA 1.132 46.106 45.100 -0.209 0.000 0.771 282 G HN 0.526 nan 8.290 nan 0.000 0.551 283 I N -2.116 118.211 120.570 -0.404 0.000 3.444 283 I HA 0.293 4.463 4.170 0.000 0.000 0.287 283 I C 1.680 177.620 176.117 -0.294 0.000 1.302 283 I CA 0.681 61.678 61.300 -0.505 0.000 1.368 283 I CB -0.021 37.498 38.000 -0.802 0.000 1.048 283 I HN 0.125 nan 8.210 nan 0.000 0.487 284 L N 0.336 121.448 121.223 -0.185 0.000 2.766 284 L HA 0.096 4.436 4.340 0.000 0.000 0.241 284 L C 2.558 179.424 176.870 -0.007 0.000 1.080 284 L CA 0.279 55.058 54.840 -0.101 0.000 0.909 284 L CB -0.259 41.723 42.059 -0.129 0.000 1.277 284 L HN 0.215 nan 8.230 nan 0.000 0.510 285 Q N 0.383 120.152 119.800 -0.052 0.000 2.152 285 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 285 Q C 0.857 176.855 176.000 -0.002 0.000 0.985 285 Q CA 2.146 57.925 55.803 -0.040 0.000 0.863 285 Q CB -0.313 28.375 28.738 -0.083 0.000 0.904 285 Q HN 0.356 nan 8.270 nan 0.000 0.422 286 D N 0.465 120.862 120.400 -0.004 0.000 2.289 286 D HA -0.045 4.595 4.640 0.000 0.000 0.207 286 D C 1.873 178.199 176.300 0.044 0.000 0.966 286 D CA 0.679 54.687 54.000 0.014 0.000 0.868 286 D CB 0.041 40.845 40.800 0.006 0.000 0.943 286 D HN 0.392 nan 8.370 nan 0.000 0.514 287 R N 0.327 120.874 120.500 0.079 0.000 2.200 287 R HA 0.226 4.566 4.340 0.000 0.000 0.208 287 R C 0.882 177.258 176.300 0.127 0.000 1.033 287 R CA 0.698 56.873 56.100 0.124 0.000 1.000 287 R CB 0.023 30.458 30.300 0.224 0.000 0.906 287 R HN 0.047 nan 8.270 nan 0.000 0.462 288 G N 1.543 110.427 108.800 0.140 0.000 3.199 288 G HA2 -0.116 3.844 3.960 0.000 0.000 0.680 288 G HA3 -0.116 3.844 3.960 0.000 0.000 0.680 288 G C 0.260 175.281 174.900 0.202 0.000 1.197 288 G CA -0.648 44.518 45.100 0.110 0.000 1.143 288 G HN 0.097 nan 8.290 nan 0.000 0.492 289 L N 1.483 122.808 121.223 0.171 0.000 2.127 289 L HA -0.155 4.185 4.340 0.000 0.000 0.211 289 L C 3.061 180.072 176.870 0.235 0.000 1.089 289 L CA 2.252 57.236 54.840 0.240 0.000 0.757 289 L CB -0.428 41.702 42.059 0.117 0.000 0.899 289 L HN 0.855 nan 8.230 nan 0.000 0.434 290 S N -0.612 115.157 115.700 0.115 0.000 2.515 290 S HA -0.110 4.360 4.470 0.000 0.000 0.231 290 S C 1.796 176.394 174.600 -0.003 0.000 0.987 290 S CA 0.313 58.553 58.200 0.067 0.000 0.936 290 S CB -0.294 62.932 63.200 0.042 0.000 0.766 290 S HN 0.402 nan 8.310 nan 0.000 0.528 291 R N -0.019 120.419 120.500 -0.103 0.000 2.328 291 R HA 0.147 4.487 4.340 0.000 0.000 0.200 291 R C -0.634 175.290 176.300 -0.627 0.000 0.983 291 R CA 0.342 56.226 56.100 -0.361 0.000 1.062 291 R CB -0.107 29.903 30.300 -0.483 0.000 0.956 291 R HN 0.521 nan 8.270 nan 0.000 0.479 292 Y N 0.174 120.494 120.300 0.034 0.000 2.658 292 Y HA 0.225 4.775 4.550 0.000 0.000 0.362 292 Y C -1.541 174.374 175.900 0.025 0.000 1.017 292 Y CA -2.693 55.425 58.100 0.030 0.000 1.134 292 Y CB 0.872 39.354 38.460 0.038 0.000 1.144 292 Y HN -0.033 nan 8.280 nan 0.000 0.655 293 P HA -0.237 nan 4.420 nan 0.000 0.216 293 P C 0.703 178.043 177.300 0.067 0.000 1.154 293 P CA 1.685 64.823 63.100 0.063 0.000 0.865 293 P CB 0.602 32.321 31.700 0.032 0.000 0.789 294 N N -0.625 118.120 118.700 0.075 0.000 2.381 294 N HA -0.075 4.665 4.740 0.000 0.000 0.182 294 N C 1.739 177.271 175.510 0.037 0.000 1.025 294 N CA 0.380 53.461 53.050 0.051 0.000 0.888 294 N CB -1.004 37.513 38.487 0.050 0.000 0.965 294 N HN 0.131 nan 8.380 nan 0.000 0.438 295 L N 0.342 121.601 121.223 0.060 0.000 2.044 295 L HA 0.028 4.368 4.340 0.000 0.000 0.205 295 L C 1.916 178.776 176.870 -0.016 0.000 1.075 295 L CA 1.105 55.947 54.840 0.003 0.000 0.747 295 L CB -0.872 41.201 42.059 0.023 0.000 0.903 295 L HN 0.077 nan 8.230 nan 0.000 0.435 296 L N 0.203 121.440 121.223 0.024 0.000 2.043 296 L HA -0.251 4.089 4.340 0.000 0.000 0.212 296 L C 2.211 179.082 176.870 0.002 0.000 1.075 296 L CA 1.894 56.734 54.840 0.001 0.000 0.752 296 L CB -1.193 40.879 42.059 0.022 0.000 0.891 296 L HN 0.419 nan 8.230 nan 0.000 0.432 297 N N -0.614 118.095 118.700 0.016 0.000 2.135 297 N HA -0.198 4.542 4.740 0.000 0.000 0.186 297 N C 1.855 177.366 175.510 0.000 0.000 1.027 297 N CA 1.401 54.461 53.050 0.016 0.000 0.849 297 N CB -0.298 38.202 38.487 0.021 0.000 1.002 297 N HN 0.542 nan 8.380 nan 0.000 0.425 298 Q N 0.541 120.333 119.800 -0.013 0.000 2.234 298 Q HA -0.032 4.308 4.340 0.000 0.000 0.206 298 Q C 2.002 177.979 176.000 -0.038 0.000 0.980 298 Q CA 0.891 56.675 55.803 -0.032 0.000 0.869 298 Q CB 0.063 28.771 28.738 -0.049 0.000 0.912 298 Q HN 0.350 nan 8.270 nan 0.000 0.436 299 L N -0.522 120.677 121.223 -0.040 0.000 2.068 299 L HA -0.124 4.216 4.340 0.000 0.000 0.204 299 L C 2.148 179.021 176.870 0.006 0.000 1.076 299 L CA 0.547 55.375 54.840 -0.021 0.000 0.753 299 L CB -0.283 41.744 42.059 -0.054 0.000 0.910 299 L HN 0.271 nan 8.230 nan 0.000 0.439 300 L N -0.180 121.046 121.223 0.004 0.000 2.187 300 L HA -0.232 4.108 4.340 0.000 0.000 0.213 300 L C 1.854 178.738 176.870 0.024 0.000 1.100 300 L CA 0.905 55.758 54.840 0.021 0.000 0.765 300 L CB -0.506 41.574 42.059 0.036 0.000 0.904 300 L HN 0.318 nan 8.230 nan 0.000 0.437 301 D N -0.385 120.025 120.400 0.017 0.000 2.289 301 D HA -0.032 4.608 4.640 0.000 0.000 0.207 301 D C 2.316 178.634 176.300 0.030 0.000 0.966 301 D CA 0.781 54.792 54.000 0.019 0.000 0.868 301 D CB 0.241 41.046 40.800 0.007 0.000 0.943 301 D HN 0.325 nan 8.370 nan 0.000 0.514 302 L N 0.338 121.580 121.223 0.031 0.000 2.209 302 L HA -0.054 4.286 4.340 0.000 0.000 0.207 302 L C 2.508 179.444 176.870 0.111 0.000 1.094 302 L CA 0.417 55.295 54.840 0.063 0.000 0.790 302 L CB -0.221 41.864 42.059 0.043 0.000 0.932 302 L HN -0.037 nan 8.230 nan 0.000 0.447 303 Q N 0.476 120.318 119.800 0.070 0.000 2.142 303 Q HA -0.259 4.081 4.340 0.000 0.000 0.213 303 Q C -0.478 175.551 176.000 0.050 0.000 1.004 303 Q CA 2.504 58.336 55.803 0.048 0.000 0.883 303 Q CB -0.782 27.970 28.738 0.023 0.000 0.939 303 Q HN 0.326 nan 8.270 nan 0.000 0.413 304 P HA -0.205 nan 4.420 nan 0.000 0.212 304 P C 1.366 178.694 177.300 0.046 0.000 1.178 304 P CA 2.423 65.548 63.100 0.041 0.000 0.915 304 P CB -0.150 31.576 31.700 0.043 0.000 0.788 305 S N -1.832 113.921 115.700 0.088 0.000 2.310 305 S HA -0.074 4.396 4.470 0.000 0.000 0.205 305 S C 1.265 175.883 174.600 0.030 0.000 1.020 305 S CA 0.495 58.727 58.200 0.053 0.000 0.939 305 S CB -1.787 61.462 63.200 0.081 0.000 0.919 305 S HN 0.152 nan 8.310 nan 0.000 0.501 306 H N 2.101 121.201 119.070 0.050 0.000 3.663 306 H HA 0.544 5.100 4.556 0.000 0.000 0.250 306 H C 0.293 175.678 175.328 0.095 0.000 1.363 306 H CA 0.089 56.187 56.048 0.084 0.000 1.259 306 H CB -0.921 28.906 29.762 0.108 0.000 1.435 306 H HN 0.311 nan 8.280 nan 0.000 0.692 307 S N 1.107 116.878 115.700 0.118 0.000 2.617 307 S HA 0.546 5.016 4.470 0.000 0.000 0.269 307 S C 0.138 174.755 174.600 0.029 0.000 1.292 307 S CA -0.136 58.095 58.200 0.052 0.000 1.010 307 S CB 0.408 63.608 63.200 -0.000 0.000 0.944 307 S HN 0.602 nan 8.310 nan 0.000 0.536 308 S N 2.486 118.149 115.700 -0.061 0.000 2.578 308 S HA 0.455 4.925 4.470 0.000 0.000 0.272 308 S C -2.670 171.743 174.600 -0.311 0.000 1.145 308 S CA -0.945 57.186 58.200 -0.115 0.000 0.835 308 S CB 1.342 64.539 63.200 -0.005 0.000 1.104 308 S HN 0.469 nan 8.310 nan 0.000 0.458 309 P HA -0.112 nan 4.420 nan 0.000 0.221 309 P C 0.933 177.967 177.300 -0.443 0.000 1.145 309 P CA 1.215 64.065 63.100 -0.415 0.000 0.795 309 P CB -0.294 31.189 31.700 -0.362 0.000 0.775 310 Y N -0.251 119.801 120.300 -0.412 0.000 2.200 310 Y HA -0.097 4.453 4.550 0.000 0.000 0.290 310 Y C 2.836 178.155 175.900 -0.968 0.000 1.137 310 Y CA 0.154 57.851 58.100 -0.672 0.000 1.163 310 Y CB -0.941 36.906 38.460 -1.022 0.000 0.988 310 Y HN -0.140 nan 8.280 nan 0.000 0.518 311 L N -0.077 120.515 121.223 -1.050 0.000 2.017 311 L HA -0.225 4.116 4.340 0.000 0.000 0.208 311 L C 2.100 178.760 176.870 -0.351 0.000 1.073 311 L CA 1.165 55.456 54.840 -0.916 0.000 0.745 311 L CB -0.357 41.401 42.059 -0.501 0.000 0.894 311 L HN 0.184 nan 8.230 nan 0.000 0.432 312 I N 0.682 121.074 120.570 -0.297 0.000 2.163 312 I HA -0.282 3.888 4.170 0.000 0.000 0.243 312 I C 2.904 178.894 176.117 -0.212 0.000 1.085 312 I CA 1.627 62.792 61.300 -0.225 0.000 1.347 312 I CB -2.041 35.795 38.000 -0.274 0.000 1.044 312 I HN 0.348 nan 8.210 nan 0.000 0.408 313 A N 0.378 123.057 122.820 -0.234 0.000 1.933 313 A HA -0.248 4.072 4.320 0.000 0.000 0.218 313 A C 2.375 179.954 177.584 -0.009 0.000 1.175 313 A CA 1.370 53.330 52.037 -0.127 0.000 0.628 313 A CB -1.132 17.914 19.000 0.077 0.000 0.814 313 A HN 0.379 nan 8.150 nan 0.000 0.444 314 F N 0.356 120.226 119.950 -0.134 0.000 2.102 314 F HA -0.176 4.351 4.527 0.000 0.000 0.298 314 F C 2.040 177.778 175.800 -0.104 0.000 1.105 314 F CA 1.662 59.632 58.000 -0.050 0.000 1.239 314 F CB -0.104 38.909 39.000 0.023 0.000 0.991 314 F HN 0.149 nan 8.300 nan 0.000 0.474 315 L N -0.717 120.572 121.223 0.111 0.000 2.012 315 L HA -0.259 4.081 4.340 0.000 0.000 0.210 315 L C 2.306 179.025 176.870 -0.252 0.000 1.073 315 L CA 1.075 55.824 54.840 -0.152 0.000 0.748 315 L CB -0.950 41.010 42.059 -0.164 0.000 0.891 315 L HN 0.002 nan 8.230 nan 0.000 0.431 316 V N -0.320 119.553 119.914 -0.069 0.000 2.332 316 V HA -0.311 3.809 4.120 0.000 0.000 0.248 316 V C 2.119 178.228 176.094 0.026 0.000 1.055 316 V CA 1.933 64.254 62.300 0.035 0.000 1.038 316 V CB -0.572 31.253 31.823 0.003 0.000 0.651 316 V HN 0.452 nan 8.190 nan 0.000 0.450 317 D N -0.177 120.207 120.400 -0.026 0.000 2.144 317 D HA -0.076 4.564 4.640 0.000 0.000 0.200 317 D C 2.132 178.396 176.300 -0.059 0.000 0.978 317 D CA 1.161 55.128 54.000 -0.055 0.000 0.833 317 D CB -0.067 40.632 40.800 -0.168 0.000 0.961 317 D HN 0.396 nan 8.370 nan 0.000 0.470 318 I N 0.180 120.702 120.570 -0.081 0.000 2.142 318 I HA -0.311 3.859 4.170 0.000 0.000 0.240 318 I C 2.283 178.383 176.117 -0.028 0.000 1.078 318 I CA 1.147 62.413 61.300 -0.055 0.000 1.343 318 I CB -0.433 37.505 38.000 -0.103 0.000 1.046 318 I HN 0.062 nan 8.210 nan 0.000 0.405 319 Y N 0.631 120.944 120.300 0.021 0.000 2.165 319 Y HA -0.320 4.230 4.550 0.000 0.000 0.286 319 Y C 2.719 178.580 175.900 -0.065 0.000 1.155 319 Y CA 1.333 59.419 58.100 -0.023 0.000 1.164 319 Y CB -0.249 38.190 38.460 -0.035 0.000 0.978 319 Y HN 0.259 nan 8.280 nan 0.000 0.513 320 E N 0.383 120.639 120.200 0.093 0.000 2.150 320 E HA -0.251 4.099 4.350 0.000 0.000 0.193 320 E C 1.589 178.188 176.600 -0.001 0.000 0.985 320 E CA 1.259 57.660 56.400 0.003 0.000 0.814 320 E CB -0.081 29.635 29.700 0.027 0.000 0.752 320 E HN 0.370 nan 8.360 nan 0.000 0.466 321 D N -0.126 120.287 120.400 0.022 0.000 2.144 321 D HA -0.141 4.499 4.640 0.000 0.000 0.200 321 D C 1.974 178.290 176.300 0.026 0.000 0.978 321 D CA 1.101 55.116 54.000 0.026 0.000 0.833 321 D CB 0.045 40.864 40.800 0.031 0.000 0.961 321 D HN 0.214 nan 8.370 nan 0.000 0.470 322 M N -0.401 119.221 119.600 0.036 0.000 2.059 322 M HA -0.126 4.354 4.480 0.000 0.000 0.259 322 M C 2.383 178.678 176.300 -0.008 0.000 1.072 322 M CA 1.107 56.427 55.300 0.033 0.000 1.117 322 M CB -0.416 32.230 32.600 0.076 0.000 1.320 322 M HN 0.059 nan 8.290 nan 0.000 0.408 323 L N -0.257 120.917 121.223 -0.081 0.000 2.137 323 L HA -0.243 4.097 4.340 0.000 0.000 0.213 323 L C 2.324 179.185 176.870 -0.016 0.000 1.085 323 L CA 1.190 55.915 54.840 -0.191 0.000 0.760 323 L CB -0.814 40.811 42.059 -0.723 0.000 0.893 323 L HN 0.319 nan 8.230 nan 0.000 0.434 324 E N 0.361 120.579 120.200 0.029 0.000 2.204 324 E HA -0.103 4.247 4.350 0.000 0.000 0.194 324 E C 0.813 177.452 176.600 0.065 0.000 0.989 324 E CA 0.703 57.163 56.400 0.100 0.000 0.824 324 E CB 0.108 29.853 29.700 0.075 0.000 0.756 324 E HN 0.360 nan 8.360 nan 0.000 0.477 325 N N 0.791 119.515 118.700 0.039 0.000 2.671 325 N HA 0.052 4.792 4.740 0.000 0.000 0.303 325 N C -0.716 174.809 175.510 0.025 0.000 1.351 325 N CA 0.693 53.759 53.050 0.028 0.000 0.991 325 N CB 0.489 38.986 38.487 0.017 0.000 1.307 325 N HN 0.198 nan 8.380 nan 0.000 0.512 326 Q N -0.374 119.447 119.800 0.036 0.000 2.402 326 Q HA -0.208 4.132 4.340 0.000 0.000 0.370 326 Q C 0.865 176.875 176.000 0.017 0.000 1.334 326 Q CA 1.053 56.874 55.803 0.031 0.000 1.151 326 Q CB -2.874 25.880 28.738 0.027 0.000 1.324 326 Q HN 0.705 nan 8.270 nan 0.000 0.332 327 C N -0.344 118.963 119.300 0.012 0.000 2.480 327 C HA 0.789 5.249 4.460 0.000 0.000 0.344 327 C C 0.205 175.197 174.990 0.003 0.000 1.380 327 C CA -0.879 58.144 59.018 0.008 0.000 2.386 327 C CB 1.160 28.906 27.740 0.010 0.000 2.210 327 C HN 0.736 nan 8.230 nan 0.000 0.640 328 D N 1.393 121.794 120.400 0.002 0.000 2.264 328 D HA 0.263 4.903 4.640 0.000 0.000 0.250 328 D C -0.138 176.156 176.300 -0.009 0.000 1.113 328 D CA 0.711 54.710 54.000 -0.002 0.000 0.871 328 D CB 0.410 41.209 40.800 -0.001 0.000 1.167 328 D HN 0.714 nan 8.370 nan 0.000 0.447 329 N N 1.155 119.847 118.700 -0.014 0.000 2.862 329 N HA -0.168 4.572 4.740 0.000 0.000 0.246 329 N C 0.924 176.413 175.510 -0.036 0.000 1.111 329 N CA 0.395 53.430 53.050 -0.025 0.000 0.688 329 N CB -0.881 37.587 38.487 -0.031 0.000 1.018 329 N HN 0.436 nan 8.380 nan 0.000 0.556 330 K N 0.542 120.928 120.400 -0.024 0.000 2.077 330 K HA -0.273 4.047 4.320 0.000 0.000 0.213 330 K C 1.580 178.155 176.600 -0.041 0.000 1.051 330 K CA 2.032 58.303 56.287 -0.027 0.000 0.929 330 K CB -0.039 32.463 32.500 0.004 0.000 0.715 330 K HN 0.312 nan 8.250 nan 0.000 0.451 331 E N 0.811 120.994 120.200 -0.030 0.000 2.150 331 E HA -0.176 4.174 4.350 0.000 0.000 0.193 331 E C 1.422 177.985 176.600 -0.062 0.000 0.985 331 E CA 1.689 58.068 56.400 -0.035 0.000 0.814 331 E CB -0.165 29.521 29.700 -0.023 0.000 0.752 331 E HN 0.404 nan 8.360 nan 0.000 0.466 332 D N -0.792 119.566 120.400 -0.070 0.000 2.123 332 D HA -0.121 4.519 4.640 0.000 0.000 0.200 332 D C 1.766 177.972 176.300 -0.157 0.000 0.976 332 D CA 1.019 54.962 54.000 -0.094 0.000 0.831 332 D CB -0.018 40.736 40.800 -0.077 0.000 0.974 332 D HN 0.122 nan 8.370 nan 0.000 0.469 333 I N 0.692 121.161 120.570 -0.169 0.000 2.142 333 I HA -0.172 3.998 4.170 0.000 0.000 0.240 333 I C 2.472 178.413 176.117 -0.293 0.000 1.078 333 I CA 0.691 61.826 61.300 -0.274 0.000 1.343 333 I CB -1.346 36.555 38.000 -0.164 0.000 1.046 333 I HN 0.246 nan 8.210 nan 0.000 0.405 334 L N 1.556 122.670 121.223 -0.182 0.000 2.064 334 L HA -0.273 4.067 4.340 0.000 0.000 0.216 334 L C 1.942 178.731 176.870 -0.134 0.000 1.077 334 L CA 2.106 56.862 54.840 -0.140 0.000 0.766 334 L CB -1.142 40.871 42.059 -0.076 0.000 0.890 334 L HN 0.228 nan 8.230 nan 0.000 0.435 335 N N -0.534 118.083 118.700 -0.138 0.000 2.188 335 N HA -0.133 4.608 4.740 0.000 0.000 0.184 335 N C 1.681 177.093 175.510 -0.163 0.000 1.018 335 N CA 1.293 54.270 53.050 -0.120 0.000 0.858 335 N CB -0.134 38.294 38.487 -0.097 0.000 0.989 335 N HN 0.419 nan 8.380 nan 0.000 0.426 336 K N 0.206 120.438 120.400 -0.281 0.000 2.097 336 K HA -0.019 4.302 4.320 0.000 0.000 0.206 336 K C 1.915 178.356 176.600 -0.265 0.000 1.049 336 K CA 1.168 57.228 56.287 -0.378 0.000 0.933 336 K CB -0.075 31.938 32.500 -0.812 0.000 0.717 336 K HN 0.167 nan 8.250 nan 0.000 0.442 337 A N 1.465 124.147 122.820 -0.230 0.000 1.832 337 A HA -0.089 4.231 4.320 0.000 0.000 0.214 337 A C 2.103 179.675 177.584 -0.019 0.000 1.204 337 A CA 1.024 53.064 52.037 0.005 0.000 0.606 337 A CB -0.764 18.252 19.000 0.026 0.000 0.849 337 A HN 0.138 nan 8.150 nan 0.000 0.445 338 L N -0.622 120.573 121.223 -0.046 0.000 2.129 338 L HA -0.258 4.082 4.340 0.000 0.000 0.212 338 L C 2.582 179.427 176.870 -0.042 0.000 1.087 338 L CA 1.915 56.734 54.840 -0.035 0.000 0.757 338 L CB -0.545 41.492 42.059 -0.037 0.000 0.896 338 L HN 0.573 nan 8.230 nan 0.000 0.434 339 E N 0.309 120.477 120.200 -0.054 0.000 2.107 339 E HA -0.167 4.183 4.350 0.000 0.000 0.191 339 E C 2.358 178.924 176.600 -0.057 0.000 0.982 339 E CA 0.691 57.060 56.400 -0.052 0.000 0.809 339 E CB 0.074 29.740 29.700 -0.057 0.000 0.756 339 E HN 0.444 nan 8.360 nan 0.000 0.459 340 L N -0.184 121.006 121.223 -0.054 0.000 2.072 340 L HA -0.180 4.160 4.340 0.000 0.000 0.205 340 L C 2.590 179.353 176.870 -0.179 0.000 1.079 340 L CA 0.490 55.275 54.840 -0.093 0.000 0.752 340 L CB -0.280 41.752 42.059 -0.046 0.000 0.906 340 L HN 0.357 nan 8.230 nan 0.000 0.436 341 C N 0.028 119.244 119.300 -0.140 0.000 2.398 341 C HA -0.209 4.251 4.460 0.000 0.000 0.276 341 C C 2.798 177.722 174.990 -0.110 0.000 1.222 341 C CA 1.205 60.137 59.018 -0.144 0.000 1.746 341 C CB -0.558 27.182 27.740 -0.000 0.000 2.039 341 C HN 0.500 nan 8.230 nan 0.000 0.470 342 E N 0.721 120.884 120.200 -0.063 0.000 2.106 342 E HA -0.087 4.263 4.350 0.000 0.000 0.192 342 E C 1.840 178.401 176.600 -0.065 0.000 0.984 342 E CA 1.103 57.481 56.400 -0.036 0.000 0.806 342 E CB -0.357 29.328 29.700 -0.025 0.000 0.750 342 E HN 0.615 nan 8.360 nan 0.000 0.458 343 I N 0.009 120.519 120.570 -0.101 0.000 2.361 343 I HA -0.272 3.898 4.170 0.000 0.000 0.251 343 I C 2.115 178.143 176.117 -0.149 0.000 1.133 343 I CA 0.740 61.975 61.300 -0.108 0.000 1.413 343 I CB -0.242 37.690 38.000 -0.113 0.000 1.073 343 I HN 0.142 nan 8.210 nan 0.000 0.424 344 L N 0.534 121.602 121.223 -0.259 0.000 2.005 344 L HA -0.153 4.187 4.340 0.000 0.000 0.207 344 L C 2.890 179.689 176.870 -0.118 0.000 1.072 344 L CA 1.429 56.049 54.840 -0.367 0.000 0.744 344 L CB -0.691 40.759 42.059 -1.015 0.000 0.895 344 L HN 0.198 nan 8.230 nan 0.000 0.433 345 A N -0.186 122.627 122.820 -0.012 0.000 1.933 345 A HA -0.212 4.108 4.320 0.000 0.000 0.218 345 A C 2.298 179.924 177.584 0.070 0.000 1.175 345 A CA 1.735 53.854 52.037 0.137 0.000 0.628 345 A CB -0.305 18.792 19.000 0.161 0.000 0.814 345 A HN 0.337 nan 8.150 nan 0.000 0.444 346 K N -1.544 118.866 120.400 0.017 0.000 2.211 346 K HA -0.017 4.303 4.320 0.000 0.000 0.201 346 K C 1.542 178.140 176.600 -0.003 0.000 1.052 346 K CA 1.258 57.550 56.287 0.009 0.000 0.973 346 K CB 0.250 32.747 32.500 -0.004 0.000 0.766 346 K HN 0.664 nan 8.250 nan 0.000 0.466 347 E N -1.217 118.970 120.200 -0.023 0.000 2.646 347 E HA 0.115 4.465 4.350 0.000 0.000 0.207 347 E C 1.182 177.755 176.600 -0.045 0.000 0.922 347 E CA -0.296 56.087 56.400 -0.029 0.000 1.482 347 E CB -0.139 29.541 29.700 -0.034 0.000 1.509 347 E HN 0.001 nan 8.360 nan 0.000 0.831 348 K N 0.332 120.689 120.400 -0.072 0.000 2.242 348 K HA 0.255 4.575 4.320 0.000 0.000 0.200 348 K C 0.267 176.824 176.600 -0.071 0.000 1.050 348 K CA 1.261 57.489 56.287 -0.098 0.000 0.981 348 K CB 0.245 32.649 32.500 -0.159 0.000 0.795 348 K HN 0.308 nan 8.250 nan 0.000 0.477 349 D N 0.530 120.919 120.400 -0.018 0.000 2.997 349 D HA 0.040 4.681 4.640 0.000 0.000 0.362 349 D C 0.713 177.125 176.300 0.186 0.000 1.298 349 D CA 0.072 54.136 54.000 0.108 0.000 0.756 349 D CB 0.325 41.275 40.800 0.250 0.000 1.216 349 D HN 0.070 nan 8.370 nan 0.000 0.496 350 T N -1.497 113.118 114.554 0.101 0.000 2.737 350 T HA -0.241 4.109 4.350 0.000 0.000 0.269 350 T C 2.089 176.857 174.700 0.114 0.000 1.040 350 T CA 0.736 62.896 62.100 0.101 0.000 1.142 350 T CB -0.316 68.583 68.868 0.052 0.000 0.861 350 T HN 0.405 nan 8.240 nan 0.000 0.456 351 I N 0.466 121.095 120.570 0.098 0.000 2.423 351 I HA -0.087 4.083 4.170 0.000 0.000 0.254 351 I C 2.304 178.471 176.117 0.084 0.000 1.151 351 I CA 1.198 62.542 61.300 0.074 0.000 1.421 351 I CB -0.028 38.005 38.000 0.055 0.000 1.079 351 I HN 0.144 nan 8.210 nan 0.000 0.431 352 R N 0.246 120.837 120.500 0.152 0.000 2.552 352 R HA 0.043 4.383 4.340 0.000 0.000 0.314 352 R C 1.812 178.258 176.300 0.244 0.000 1.041 352 R CA -0.056 56.121 56.100 0.129 0.000 1.076 352 R CB 0.210 30.532 30.300 0.038 0.000 1.290 352 R HN 0.375 nan 8.270 nan 0.000 0.563 353 K N 1.013 121.558 120.400 0.242 0.000 2.032 353 K HA -0.258 4.063 4.320 0.000 0.000 0.218 353 K C 1.058 177.778 176.600 0.201 0.000 1.054 353 K CA 2.018 58.448 56.287 0.238 0.000 0.941 353 K CB -0.132 32.452 32.500 0.140 0.000 0.720 353 K HN 0.163 nan 8.250 nan 0.000 0.449 354 E N -0.465 119.815 120.200 0.134 0.000 2.153 354 E HA -0.211 4.139 4.350 0.000 0.000 0.194 354 E C 1.985 178.660 176.600 0.126 0.000 0.988 354 E CA 1.273 57.737 56.400 0.108 0.000 0.811 354 E CB -0.271 29.466 29.700 0.062 0.000 0.746 354 E HN 0.451 nan 8.360 nan 0.000 0.466 355 Y N 0.012 120.293 120.300 -0.033 0.000 2.114 355 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 355 Y C 1.679 177.579 175.900 -0.000 0.000 1.143 355 Y CA 1.667 59.701 58.100 -0.110 0.000 1.135 355 Y CB -0.654 37.580 38.460 -0.377 0.000 0.980 355 Y HN 0.066 nan 8.280 nan 0.000 0.499 356 W N 0.584 121.878 121.300 -0.009 0.000 2.338 356 W HA -0.177 4.483 4.660 0.000 0.000 0.304 356 W C 2.648 179.101 176.519 -0.111 0.000 1.212 356 W CA 1.385 58.658 57.345 -0.120 0.000 1.264 356 W CB -0.305 29.167 29.460 0.020 0.000 1.142 356 W HN -0.081 nan 8.180 nan 0.000 0.512 357 R N -0.759 119.858 120.500 0.195 0.000 2.096 357 R HA -0.218 4.122 4.340 0.000 0.000 0.235 357 R C 2.134 178.470 176.300 0.060 0.000 1.127 357 R CA 1.840 58.007 56.100 0.111 0.000 0.968 357 R CB -0.980 29.382 30.300 0.104 0.000 0.861 357 R HN 0.332 nan 8.270 nan 0.000 0.440 358 Y N 1.089 121.341 120.300 -0.080 0.000 2.224 358 Y HA -0.195 4.355 4.550 0.000 0.000 0.289 358 Y C 1.847 177.657 175.900 -0.151 0.000 1.146 358 Y CA 1.205 59.236 58.100 -0.114 0.000 1.182 358 Y CB -0.069 38.306 38.460 -0.141 0.000 0.983 358 Y HN -0.095 nan 8.280 nan 0.000 0.524 359 I N 0.782 121.089 120.570 -0.438 0.000 2.202 359 I HA -0.177 3.993 4.170 0.000 0.000 0.242 359 I C 2.708 178.685 176.117 -0.232 0.000 1.091 359 I CA 1.522 62.539 61.300 -0.470 0.000 1.368 359 I CB -1.933 35.907 38.000 -0.267 0.000 1.058 359 I HN 0.442 nan 8.210 nan 0.000 0.410 360 G N 0.761 109.510 108.800 -0.086 0.000 2.491 360 G HA2 -0.274 3.686 3.960 0.000 0.000 0.218 360 G HA3 -0.274 3.686 3.960 0.000 0.000 0.218 360 G C 1.885 176.743 174.900 -0.071 0.000 1.180 360 G CA 0.545 45.621 45.100 -0.040 0.000 0.774 360 G HN 0.308 nan 8.290 nan 0.000 0.562 361 R N 0.266 120.711 120.500 -0.090 0.000 2.127 361 R HA -0.056 4.284 4.340 0.000 0.000 0.238 361 R C 2.999 179.227 176.300 -0.120 0.000 1.134 361 R CA 1.417 57.468 56.100 -0.081 0.000 0.975 361 R CB -0.261 30.007 30.300 -0.053 0.000 0.865 361 R HN 0.344 nan 8.270 nan 0.000 0.447 362 S N 0.980 116.542 115.700 -0.230 0.000 2.368 362 S HA -0.048 4.422 4.470 0.000 0.000 0.224 362 S C 1.930 176.472 174.600 -0.097 0.000 1.029 362 S CA 0.900 58.964 58.200 -0.228 0.000 0.988 362 S CB -0.099 62.854 63.200 -0.412 0.000 0.838 362 S HN 0.221 nan 8.310 nan 0.000 0.462 363 L N 1.106 122.303 121.223 -0.043 0.000 2.093 363 L HA -0.143 4.197 4.340 0.000 0.000 0.208 363 L C 2.756 179.701 176.870 0.125 0.000 1.085 363 L CA 1.045 55.947 54.840 0.104 0.000 0.755 363 L CB -0.512 41.583 42.059 0.059 0.000 0.904 363 L HN 0.277 nan 8.230 nan 0.000 0.435 364 Q N 0.878 120.694 119.800 0.026 0.000 1.975 364 Q HA -0.205 4.135 4.340 0.000 0.000 0.205 364 Q C 2.320 178.319 176.000 -0.001 0.000 0.990 364 Q CA 2.542 58.353 55.803 0.015 0.000 0.845 364 Q CB -0.428 28.304 28.738 -0.011 0.000 0.913 364 Q HN 0.501 nan 8.270 nan 0.000 0.420 365 S N -1.570 114.111 115.700 -0.032 0.000 2.595 365 S HA 0.009 4.479 4.470 0.000 0.000 0.235 365 S C 1.684 176.227 174.600 -0.096 0.000 0.974 365 S CA 1.063 59.233 58.200 -0.051 0.000 0.942 365 S CB -0.288 62.882 63.200 -0.049 0.000 0.766 365 S HN 0.471 nan 8.310 nan 0.000 0.536 366 K N 0.435 120.752 120.400 -0.138 0.000 2.348 366 K HA 0.270 4.590 4.320 0.000 0.000 0.194 366 K C 0.267 176.501 176.600 -0.610 0.000 1.052 366 K CA 0.517 56.586 56.287 -0.364 0.000 1.004 366 K CB -0.413 31.833 32.500 -0.423 0.000 0.873 366 K HN 0.786 nan 8.250 nan 0.000 0.523 367 H N -0.290 118.765 119.070 -0.026 0.000 2.488 367 H HA 0.597 5.153 4.556 0.000 0.000 0.237 367 H C -1.038 174.277 175.328 -0.023 0.000 1.395 367 H CA -0.433 55.603 56.048 -0.021 0.000 1.491 367 H CB 1.172 30.922 29.762 -0.019 0.000 1.567 367 H HN 0.212 nan 8.280 nan 0.000 0.508 368 S N 0.000 115.725 115.700 0.041 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.214 58.200 0.022 0.000 1.107 368 S CB 0.000 63.206 63.200 0.010 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517