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 1n95_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE ITAIIEEQPK 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 SK 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 0.000 175.810 175.800 0.017 0.000 0.967 55 F CA 0.000 58.016 58.000 0.027 0.000 1.383 55 F CB 0.000 39.022 39.000 0.036 0.000 1.145 56 L N 1.666 122.926 121.223 0.061 0.000 2.491 56 L HA 0.485 4.826 4.340 0.001 0.000 0.267 56 L C -0.430 176.507 176.870 0.111 0.000 0.971 56 L CA -0.512 54.320 54.840 -0.013 0.000 0.857 56 L CB 1.761 43.784 42.059 -0.060 0.000 1.226 56 L HN -0.012 nan 8.230 nan 0.000 0.408 57 S N 3.992 119.738 115.700 0.077 0.000 2.563 57 S HA 0.107 4.578 4.470 0.001 0.000 0.284 57 S C 1.183 175.825 174.600 0.071 0.000 1.331 57 S CA -0.386 57.852 58.200 0.063 0.000 1.047 57 S CB 1.113 64.322 63.200 0.015 0.000 0.859 57 S HN 0.603 nan 8.310 nan 0.000 0.514 58 L N 1.109 122.262 121.223 -0.117 0.000 2.376 58 L HA -0.055 4.285 4.340 0.001 0.000 0.219 58 L C 1.192 177.812 176.870 -0.416 0.000 1.133 58 L CA 0.944 55.478 54.840 -0.510 0.000 0.816 58 L CB -0.159 41.691 42.059 -0.347 0.000 0.933 58 L HN 0.652 nan 8.230 nan 0.000 0.449 59 D N -1.441 118.858 120.400 -0.168 0.000 2.360 59 D HA -0.006 4.634 4.640 0.001 0.000 0.210 59 D C 1.047 177.325 176.300 -0.038 0.000 1.047 59 D CA 0.168 54.109 54.000 -0.098 0.000 0.854 59 D CB 0.409 41.172 40.800 -0.061 0.000 0.936 59 D HN 0.048 nan 8.370 nan 0.000 0.514 60 S N 2.473 118.174 115.700 0.002 0.000 2.558 60 S HA 0.021 4.492 4.470 0.001 0.000 0.288 60 S C -1.085 173.545 174.600 0.049 0.000 1.318 60 S CA -0.962 57.257 58.200 0.032 0.000 1.056 60 S CB 1.334 64.567 63.200 0.055 0.000 0.853 60 S HN -0.061 nan 8.310 nan 0.000 0.505 61 P HA -0.014 nan 4.420 nan 0.000 0.223 61 P C 0.646 177.970 177.300 0.042 0.000 1.151 61 P CA 1.004 64.121 63.100 0.029 0.000 0.787 61 P CB -0.372 31.335 31.700 0.011 0.000 0.788 62 T N -4.420 110.156 114.554 0.037 0.000 3.258 62 T HA 0.164 4.515 4.350 0.001 0.000 0.259 62 T C -0.101 174.614 174.700 0.025 0.000 0.963 62 T CA -0.834 61.276 62.100 0.017 0.000 0.919 62 T CB -1.290 67.567 68.868 -0.017 0.000 1.110 62 T HN -0.046 nan 8.240 nan 0.000 0.550 63 Y N 2.660 122.927 120.300 -0.054 0.000 2.335 63 Y HA 0.489 5.040 4.550 0.001 0.000 0.331 63 Y C -0.198 175.659 175.900 -0.071 0.000 1.094 63 Y CA -0.993 57.065 58.100 -0.070 0.000 1.253 63 Y CB 0.814 39.242 38.460 -0.053 0.000 1.203 63 Y HN 0.316 nan 8.280 nan 0.000 0.508 64 V N 5.660 125.113 119.914 -0.769 0.000 2.680 64 V HA 0.490 4.610 4.120 0.001 0.000 0.309 64 V C -0.396 175.216 176.094 -0.803 0.000 1.052 64 V CA -1.431 60.535 62.300 -0.558 0.000 0.908 64 V CB 1.372 32.992 31.823 -0.339 0.000 1.001 64 V HN 0.840 nan 8.190 nan 0.000 0.431 65 L N 2.872 123.875 121.223 -0.367 0.000 2.499 65 L HA 0.125 4.466 4.340 0.001 0.000 0.281 65 L C 1.214 177.897 176.870 -0.312 0.000 1.234 65 L CA 0.099 54.820 54.840 -0.198 0.000 0.839 65 L CB -0.044 42.021 42.059 0.010 0.000 1.104 65 L HN 0.768 nan 8.230 nan 0.000 0.500 66 Y N 1.295 121.347 120.300 -0.414 0.000 2.274 66 Y HA -0.229 4.322 4.550 0.001 0.000 0.290 66 Y C 2.535 178.117 175.900 -0.530 0.000 1.145 66 Y CA 1.647 59.310 58.100 -0.728 0.000 1.203 66 Y CB -0.330 37.312 38.460 -1.364 0.000 0.984 66 Y HN 0.553 nan 8.280 nan 0.000 0.533 67 R N -0.184 120.292 120.500 -0.040 0.000 2.120 67 R HA -0.131 4.210 4.340 0.001 0.000 0.234 67 R C 0.765 177.103 176.300 0.063 0.000 1.123 67 R CA 1.925 58.120 56.100 0.158 0.000 0.975 67 R CB -0.523 29.917 30.300 0.233 0.000 0.866 67 R HN 0.130 nan 8.270 nan 0.000 0.446 68 D N 0.690 121.079 120.400 -0.018 0.000 2.336 68 D HA 0.046 4.687 4.640 0.001 0.000 0.229 68 D C -0.108 176.157 176.300 -0.058 0.000 1.061 68 D CA 0.374 54.354 54.000 -0.032 0.000 0.875 68 D CB 0.127 40.893 40.800 -0.057 0.000 0.904 68 D HN 0.239 nan 8.370 nan 0.000 0.525 69 R N 0.100 120.560 120.500 -0.068 0.000 2.312 69 R HA 0.491 4.832 4.340 0.001 0.000 0.311 69 R C 0.992 177.327 176.300 0.059 0.000 1.004 69 R CA -0.331 55.748 56.100 -0.034 0.000 0.902 69 R CB 1.508 31.762 30.300 -0.076 0.000 1.073 69 R HN -0.122 nan 8.270 nan 0.000 0.457 70 A N 2.914 125.755 122.820 0.034 0.000 1.969 70 A HA -0.153 4.168 4.320 0.001 0.000 0.218 70 A C 1.511 179.110 177.584 0.023 0.000 1.169 70 A CA 1.267 53.322 52.037 0.030 0.000 0.635 70 A CB -0.117 18.889 19.000 0.010 0.000 0.810 70 A HN 0.812 nan 8.150 nan 0.000 0.445 71 E N -2.136 118.077 120.200 0.022 0.000 2.479 71 E HA -0.054 4.297 4.350 0.001 0.000 0.193 71 E C -0.457 175.995 176.600 -0.247 0.000 1.049 71 E CA -0.100 56.240 56.400 -0.101 0.000 0.870 71 E CB -0.297 29.329 29.700 -0.122 0.000 0.944 71 E HN 0.768 nan 8.360 nan 0.000 0.492 72 W N 0.307 121.595 121.300 -0.019 0.000 1.380 72 W HA 0.560 5.221 4.660 0.001 0.000 0.298 72 W C 0.590 177.163 176.519 0.090 0.000 0.837 72 W CA -0.301 57.060 57.345 0.027 0.000 2.343 72 W CB 1.174 30.582 29.460 -0.088 0.000 2.070 72 W HN 0.148 nan 8.180 nan 0.000 0.500 73 A N -0.464 122.478 122.820 0.202 0.000 2.287 73 A HA 0.005 4.326 4.320 0.001 0.000 0.214 73 A C 1.783 179.446 177.584 0.131 0.000 1.228 73 A CA 0.712 52.854 52.037 0.174 0.000 0.939 73 A CB 0.147 19.209 19.000 0.102 0.000 0.992 73 A HN 0.303 nan 8.150 nan 0.000 0.502 74 D N 0.228 120.679 120.400 0.085 0.000 2.312 74 D HA 0.004 4.645 4.640 0.001 0.000 0.211 74 D C 0.629 176.975 176.300 0.077 0.000 0.964 74 D CA 0.441 54.469 54.000 0.048 0.000 0.877 74 D CB 0.027 40.822 40.800 -0.009 0.000 0.924 74 D HN 0.450 nan 8.370 nan 0.000 0.515 75 I N 1.154 121.820 120.570 0.162 0.000 2.498 75 I HA 0.166 4.337 4.170 0.001 0.000 0.301 75 I C -0.034 176.176 176.117 0.156 0.000 0.984 75 I CA -0.728 60.681 61.300 0.182 0.000 1.204 75 I CB 1.647 39.849 38.000 0.337 0.000 1.362 75 I HN -0.285 nan 8.210 nan 0.000 0.471 76 D N 6.405 126.824 120.400 0.032 0.000 2.303 76 D HA 0.273 4.914 4.640 0.001 0.000 0.236 76 D C -2.350 173.823 176.300 -0.213 0.000 1.068 76 D CA -1.071 52.899 54.000 -0.049 0.000 0.830 76 D CB 1.827 42.608 40.800 -0.032 0.000 1.109 76 D HN 0.223 nan 8.370 nan 0.000 0.496 77 P HA 0.022 nan 4.420 nan 0.000 0.270 77 P C -0.130 177.002 177.300 -0.281 0.000 1.242 77 P CA -0.257 62.469 63.100 -0.623 0.000 0.768 77 P CB 0.746 32.014 31.700 -0.720 0.000 0.820 78 V N 7.416 127.191 119.914 -0.231 0.000 2.389 78 V HA 0.172 4.293 4.120 0.001 0.000 0.264 78 V C -1.427 174.617 176.094 -0.084 0.000 1.049 78 V CA -1.514 60.712 62.300 -0.124 0.000 0.932 78 V CB 0.624 32.383 31.823 -0.106 0.000 1.011 78 V HN 0.562 nan 8.190 nan 0.000 0.475 79 P HA 0.155 nan 4.420 nan 0.000 0.276 79 P C -0.658 176.656 177.300 0.024 0.000 1.244 79 P CA -0.592 62.509 63.100 0.002 0.000 0.801 79 P CB 0.991 32.698 31.700 0.012 0.000 1.006 80 Q N 1.305 121.141 119.800 0.060 0.000 2.332 80 Q HA 0.080 4.421 4.340 0.001 0.000 0.263 80 Q C -0.131 175.903 176.000 0.055 0.000 0.979 80 Q CA -0.073 55.771 55.803 0.068 0.000 0.885 80 Q CB 0.119 28.927 28.738 0.117 0.000 1.218 80 Q HN 0.262 nan 8.270 nan 0.000 0.405 81 N N 3.107 121.831 118.700 0.040 0.000 2.699 81 N HA 0.115 4.855 4.740 0.001 0.000 0.232 81 N C -1.161 174.367 175.510 0.029 0.000 1.027 81 N CA -0.283 52.784 53.050 0.028 0.000 0.920 81 N CB 0.862 39.359 38.487 0.017 0.000 1.148 81 N HN 0.482 nan 8.380 nan 0.000 0.509 82 D N 2.073 122.491 120.400 0.031 0.000 2.339 82 D HA 0.232 4.873 4.640 0.001 0.000 0.217 82 D C 0.528 176.835 176.300 0.012 0.000 1.050 82 D CA 0.669 54.683 54.000 0.023 0.000 0.856 82 D CB -0.151 40.661 40.800 0.020 0.000 0.922 82 D HN 0.741 nan 8.370 nan 0.000 0.518 83 G N 1.741 110.548 108.800 0.011 0.000 2.721 83 G HA2 -0.168 3.793 3.960 0.001 0.000 0.686 83 G HA3 -0.168 3.793 3.960 0.001 0.000 0.686 83 G C -1.587 173.314 174.900 0.003 0.000 1.236 83 G CA -0.577 44.527 45.100 0.006 0.000 0.786 83 G HN -0.101 nan 8.290 nan 0.000 0.616 84 P HA -0.089 nan 4.420 nan 0.000 0.219 84 P C 0.614 177.912 177.300 -0.003 0.000 1.145 84 P CA 1.766 64.866 63.100 -0.000 0.000 0.813 84 P CB 0.052 31.752 31.700 0.000 0.000 0.771 85 S N 0.041 115.738 115.700 -0.004 0.000 2.389 85 S HA 0.425 4.896 4.470 0.001 0.000 0.201 85 S C -2.535 172.059 174.600 -0.010 0.000 1.422 85 S CA -1.027 57.168 58.200 -0.008 0.000 1.216 85 S CB 1.021 64.217 63.200 -0.007 0.000 1.130 85 S HN 0.017 nan 8.310 nan 0.000 0.465 86 P HA 0.403 nan 4.420 nan 0.000 0.272 86 P C -0.630 176.655 177.300 -0.024 0.000 1.230 86 P CA -0.515 62.573 63.100 -0.020 0.000 0.788 86 P CB 0.583 32.264 31.700 -0.031 0.000 0.949 87 V N -1.663 118.236 119.914 -0.024 0.000 3.078 87 V HA 0.435 4.556 4.120 0.001 0.000 0.311 87 V C 0.260 176.334 176.094 -0.033 0.000 1.138 87 V CA -1.326 60.958 62.300 -0.025 0.000 1.007 87 V CB 1.410 33.223 31.823 -0.016 0.000 1.045 87 V HN 0.579 nan 8.190 nan 0.000 0.432 88 V N -1.070 118.822 119.914 -0.037 0.000 5.620 88 V HA -0.225 3.896 4.120 0.001 0.000 0.192 88 V C 0.211 176.267 176.094 -0.064 0.000 0.714 88 V CA 1.653 63.926 62.300 -0.045 0.000 0.544 88 V CB -1.953 29.853 31.823 -0.029 0.000 0.189 88 V HN 1.465 nan 8.190 nan 0.000 0.450 89 Q N 2.323 122.069 119.800 -0.090 0.000 2.331 89 Q HA 0.647 4.987 4.340 0.001 0.000 0.257 89 Q C -0.116 175.745 176.000 -0.231 0.000 0.957 89 Q CA -0.974 54.746 55.803 -0.138 0.000 0.923 89 Q CB 1.302 29.972 28.738 -0.114 0.000 1.212 89 Q HN 0.852 nan 8.270 nan 0.000 0.443 90 I N 4.099 124.448 120.570 -0.369 0.000 2.474 90 I HA 0.119 4.290 4.170 0.001 0.000 0.287 90 I C 0.185 175.812 176.117 -0.816 0.000 1.048 90 I CA -0.603 60.371 61.300 -0.544 0.000 1.383 90 I CB 0.866 38.551 38.000 -0.526 0.000 1.412 90 I HN 0.552 nan 8.210 nan 0.000 0.531 91 I N 7.534 127.803 120.570 -0.502 0.000 2.241 91 I HA 0.159 4.330 4.170 0.001 0.000 0.294 91 I C 0.109 176.030 176.117 -0.327 0.000 1.145 91 I CA -0.279 60.797 61.300 -0.374 0.000 1.261 91 I CB -1.159 36.728 38.000 -0.188 0.000 1.475 91 I HN 0.428 nan 8.210 nan 0.000 0.533 92 Y N 3.062 123.282 120.300 -0.133 0.000 2.426 92 Y HA 0.123 4.674 4.550 0.001 0.000 0.344 92 Y C 1.604 177.485 175.900 -0.031 0.000 1.256 92 Y CA -0.523 57.477 58.100 -0.167 0.000 1.451 92 Y CB 0.496 38.914 38.460 -0.071 0.000 1.342 92 Y HN 0.533 nan 8.280 nan 0.000 0.600 93 S N -0.184 115.635 115.700 0.198 0.000 2.614 93 S HA 0.060 4.531 4.470 0.001 0.000 0.265 93 S C 0.867 175.596 174.600 0.215 0.000 1.303 93 S CA -0.750 57.548 58.200 0.164 0.000 1.000 93 S CB 1.321 64.612 63.200 0.152 0.000 0.935 93 S HN 0.769 nan 8.310 nan 0.000 0.551 94 E N 0.801 121.098 120.200 0.162 0.000 2.160 94 E HA -0.136 4.215 4.350 0.001 0.000 0.195 94 E C 1.819 178.537 176.600 0.196 0.000 0.991 94 E CA 1.483 57.982 56.400 0.164 0.000 0.810 94 E CB -0.124 29.652 29.700 0.126 0.000 0.742 94 E HN 0.731 nan 8.360 nan 0.000 0.466 95 K N -1.182 119.337 120.400 0.198 0.000 2.062 95 K HA -0.081 4.239 4.320 0.001 0.000 0.205 95 K C 1.938 178.664 176.600 0.211 0.000 1.051 95 K CA 1.070 57.479 56.287 0.203 0.000 0.941 95 K CB -0.263 32.318 32.500 0.134 0.000 0.719 95 K HN 0.161 nan 8.250 nan 0.000 0.440 96 F N 1.383 121.389 119.950 0.094 0.000 2.102 96 F HA -0.148 4.380 4.527 0.001 0.000 0.298 96 F C 2.318 178.172 175.800 0.090 0.000 1.105 96 F CA 1.377 59.430 58.000 0.089 0.000 1.239 96 F CB 0.076 39.110 39.000 0.057 0.000 0.991 96 F HN -0.081 nan 8.300 nan 0.000 0.474 97 R N 0.040 120.771 120.500 0.386 0.000 2.096 97 R HA -0.202 4.139 4.340 0.001 0.000 0.235 97 R C 1.944 178.347 176.300 0.171 0.000 1.127 97 R CA 1.872 58.131 56.100 0.265 0.000 0.968 97 R CB -0.631 29.842 30.300 0.288 0.000 0.861 97 R HN 0.399 nan 8.270 nan 0.000 0.440 98 D N -0.336 120.167 120.400 0.172 0.000 2.084 98 D HA -0.140 4.501 4.640 0.001 0.000 0.194 98 D C 1.779 178.125 176.300 0.077 0.000 0.990 98 D CA 1.313 55.419 54.000 0.176 0.000 0.826 98 D CB 0.046 40.973 40.800 0.211 0.000 0.971 98 D HN -0.064 nan 8.370 nan 0.000 0.453 99 V N -0.291 119.574 119.914 -0.083 0.000 2.287 99 V HA -0.268 3.852 4.120 0.001 0.000 0.248 99 V C 2.092 177.909 176.094 -0.461 0.000 1.053 99 V CA 1.810 63.840 62.300 -0.450 0.000 1.027 99 V CB -0.778 30.760 31.823 -0.476 0.000 0.646 99 V HN 0.341 nan 8.190 nan 0.000 0.447 100 Y N 0.115 120.236 120.300 -0.298 0.000 2.293 100 Y HA -0.176 4.375 4.550 0.001 0.000 0.291 100 Y C 2.420 178.256 175.900 -0.106 0.000 1.137 100 Y CA 1.590 59.553 58.100 -0.228 0.000 1.202 100 Y CB -0.277 37.976 38.460 -0.345 0.000 0.990 100 Y HN 0.302 nan 8.280 nan 0.000 0.537 101 D N -1.205 119.208 120.400 0.022 0.000 2.144 101 D HA -0.189 4.452 4.640 0.001 0.000 0.199 101 D C 1.671 177.836 176.300 -0.224 0.000 0.984 101 D CA 1.417 55.375 54.000 -0.070 0.000 0.834 101 D CB -0.378 40.372 40.800 -0.082 0.000 0.955 101 D HN 0.352 nan 8.370 nan 0.000 0.465 102 Y N -0.931 119.247 120.300 -0.203 0.000 2.395 102 Y HA -0.041 4.510 4.550 0.001 0.000 0.293 102 Y C 1.996 177.734 175.900 -0.270 0.000 1.123 102 Y CA 0.437 58.359 58.100 -0.297 0.000 1.227 102 Y CB -0.211 37.851 38.460 -0.664 0.000 1.012 102 Y HN -0.056 nan 8.280 nan 0.000 0.552 103 F N 0.719 120.489 119.950 -0.299 0.000 2.163 103 F HA -0.121 4.407 4.527 0.001 0.000 0.297 103 F C 2.219 177.885 175.800 -0.223 0.000 1.094 103 F CA 1.332 59.150 58.000 -0.304 0.000 1.290 103 F CB -0.256 38.477 39.000 -0.446 0.000 1.017 103 F HN -0.218 nan 8.300 nan 0.000 0.483 104 R N 0.189 120.642 120.500 -0.078 0.000 2.117 104 R HA -0.195 4.146 4.340 0.001 0.000 0.243 104 R C 2.394 178.548 176.300 -0.243 0.000 1.143 104 R CA 1.435 57.459 56.100 -0.128 0.000 0.968 104 R CB -0.787 29.494 30.300 -0.032 0.000 0.863 104 R HN 0.421 nan 8.270 nan 0.000 0.444 105 A N 0.093 122.779 122.820 -0.223 0.000 1.855 105 A HA -0.060 4.261 4.320 0.001 0.000 0.213 105 A C 2.307 179.786 177.584 -0.176 0.000 1.195 105 A CA 0.996 52.928 52.037 -0.173 0.000 0.610 105 A CB -0.583 18.331 19.000 -0.143 0.000 0.837 105 A HN 0.136 nan 8.150 nan 0.000 0.444 106 V N -0.159 119.642 119.914 -0.188 0.000 2.343 106 V HA -0.214 3.907 4.120 0.001 0.000 0.247 106 V C 2.520 178.372 176.094 -0.402 0.000 1.051 106 V CA 2.127 64.341 62.300 -0.144 0.000 1.036 106 V CB -0.478 31.344 31.823 -0.001 0.000 0.654 106 V HN 0.614 nan 8.190 nan 0.000 0.451 107 L N -0.138 120.585 121.223 -0.832 0.000 2.005 107 L HA -0.201 4.140 4.340 0.001 0.000 0.207 107 L C 2.459 179.038 176.870 -0.485 0.000 1.072 107 L CA 2.363 56.565 54.840 -1.063 0.000 0.744 107 L CB -0.966 40.340 42.059 -1.255 0.000 0.895 107 L HN 0.377 nan 8.230 nan 0.000 0.433 108 Q N -0.548 119.047 119.800 -0.342 0.000 2.197 108 Q HA -0.251 4.090 4.340 0.001 0.000 0.207 108 Q C 2.225 178.153 176.000 -0.120 0.000 0.984 108 Q CA 1.863 57.557 55.803 -0.181 0.000 0.869 108 Q CB -0.019 28.634 28.738 -0.141 0.000 0.906 108 Q HN 0.544 nan 8.270 nan 0.000 0.426 109 R N -0.071 120.358 120.500 -0.119 0.000 2.240 109 R HA -0.048 4.292 4.340 0.001 0.000 0.203 109 R C 0.248 176.537 176.300 -0.019 0.000 1.011 109 R CA 0.665 56.734 56.100 -0.052 0.000 1.007 109 R CB 0.220 30.502 30.300 -0.030 0.000 0.911 109 R HN 0.212 nan 8.270 nan 0.000 0.468 110 D N 1.597 121.974 120.400 -0.038 0.000 2.800 110 D HA -0.188 4.453 4.640 0.001 0.000 0.232 110 D C -0.711 175.693 176.300 0.173 0.000 1.137 110 D CA 0.648 54.708 54.000 0.100 0.000 0.718 110 D CB -1.009 39.853 40.800 0.104 0.000 1.084 110 D HN 0.341 nan 8.370 nan 0.000 0.432 111 E N 0.624 120.912 120.200 0.146 0.000 2.159 111 E HA 0.047 4.398 4.350 0.001 0.000 0.272 111 E C 0.146 176.894 176.600 0.247 0.000 1.138 111 E CA -0.072 56.412 56.400 0.139 0.000 0.915 111 E CB 0.356 30.111 29.700 0.092 0.000 1.028 111 E HN 0.217 nan 8.360 nan 0.000 0.423 112 R N 3.108 123.683 120.500 0.125 0.000 3.956 112 R HA 0.119 4.460 4.340 0.001 0.000 0.237 112 R C -0.218 176.074 176.300 -0.014 0.000 1.552 112 R CA -0.241 55.873 56.100 0.023 0.000 1.529 112 R CB 0.417 30.695 30.300 -0.036 0.000 1.376 112 R HN 0.358 nan 8.270 nan 0.000 0.733 113 S N -1.172 114.547 115.700 0.031 0.000 2.664 113 S HA 0.196 4.667 4.470 0.001 0.000 0.304 113 S C 0.962 175.583 174.600 0.034 0.000 1.099 113 S CA -0.868 57.332 58.200 -0.001 0.000 1.003 113 S CB 2.248 65.437 63.200 -0.019 0.000 1.092 113 S HN 0.280 nan 8.310 nan 0.000 0.525 114 E N 1.360 121.553 120.200 -0.012 0.000 2.110 114 E HA -0.182 4.169 4.350 0.001 0.000 0.193 114 E C 2.111 178.786 176.600 0.124 0.000 0.988 114 E CA 2.024 58.440 56.400 0.027 0.000 0.804 114 E CB -0.283 29.383 29.700 -0.056 0.000 0.745 114 E HN 0.793 nan 8.360 nan 0.000 0.458 115 R N -0.129 120.408 120.500 0.062 0.000 2.115 115 R HA 0.120 4.461 4.340 0.001 0.000 0.226 115 R C 2.309 178.864 176.300 0.424 0.000 1.100 115 R CA 1.239 57.443 56.100 0.173 0.000 0.980 115 R CB -0.595 29.640 30.300 -0.108 0.000 0.875 115 R HN 0.119 nan 8.270 nan 0.000 0.445 116 A N 1.202 124.227 122.820 0.341 0.000 1.902 116 A HA -0.129 4.192 4.320 0.001 0.000 0.217 116 A C 1.983 179.780 177.584 0.355 0.000 1.181 116 A CA 1.081 53.375 52.037 0.428 0.000 0.623 116 A CB -0.683 18.552 19.000 0.393 0.000 0.818 116 A HN 0.442 nan 8.150 nan 0.000 0.443 117 F N 0.982 120.998 119.950 0.110 0.000 2.069 117 F HA -0.168 4.360 4.527 0.001 0.000 0.298 117 F C 2.121 177.936 175.800 0.025 0.000 1.113 117 F CA 2.215 60.228 58.000 0.023 0.000 1.214 117 F CB -0.293 38.685 39.000 -0.037 0.000 0.978 117 F HN 0.130 nan 8.300 nan 0.000 0.474 118 K N -0.226 120.219 120.400 0.075 0.000 2.209 118 K HA -0.174 4.147 4.320 0.001 0.000 0.204 118 K C 1.907 178.502 176.600 -0.008 0.000 1.048 118 K CA 1.430 57.703 56.287 -0.024 0.000 0.940 118 K CB -0.479 32.104 32.500 0.139 0.000 0.729 118 K HN 0.317 nan 8.250 nan 0.000 0.451 119 L N 1.145 122.422 121.223 0.090 0.000 2.179 119 L HA -0.099 4.242 4.340 0.001 0.000 0.208 119 L C 2.205 178.992 176.870 -0.138 0.000 1.096 119 L CA 1.810 56.650 54.840 -0.000 0.000 0.779 119 L CB -0.747 41.286 42.059 -0.043 0.000 0.922 119 L HN 0.206 nan 8.230 nan 0.000 0.443 120 T N -3.450 111.042 114.554 -0.103 0.000 2.867 120 T HA -0.186 4.164 4.350 0.001 0.000 0.268 120 T C 2.145 176.604 174.700 -0.402 0.000 1.057 120 T CA 0.812 62.789 62.100 -0.206 0.000 1.136 120 T CB -0.537 68.271 68.868 -0.100 0.000 0.874 120 T HN 0.278 nan 8.240 nan 0.000 0.466 121 R N 1.388 121.650 120.500 -0.397 0.000 2.096 121 R HA -0.135 4.205 4.340 0.001 0.000 0.240 121 R C 1.825 177.987 176.300 -0.231 0.000 1.139 121 R CA 2.035 57.922 56.100 -0.355 0.000 0.952 121 R CB -0.742 29.356 30.300 -0.337 0.000 0.854 121 R HN 0.456 nan 8.270 nan 0.000 0.436 122 D N -0.301 119.980 120.400 -0.198 0.000 2.149 122 D HA -0.048 4.593 4.640 0.001 0.000 0.201 122 D C 1.665 177.773 176.300 -0.320 0.000 0.972 122 D CA 1.268 55.166 54.000 -0.171 0.000 0.835 122 D CB -0.149 40.622 40.800 -0.049 0.000 0.966 122 D HN 0.269 nan 8.370 nan 0.000 0.476 123 A N 0.539 123.061 122.820 -0.498 0.000 1.969 123 A HA -0.092 4.229 4.320 0.001 0.000 0.218 123 A C 2.302 179.578 177.584 -0.514 0.000 1.169 123 A CA 0.706 52.269 52.037 -0.790 0.000 0.635 123 A CB -0.549 17.768 19.000 -1.138 0.000 0.810 123 A HN 0.184 nan 8.150 nan 0.000 0.445 124 I N -0.956 119.337 120.570 -0.462 0.000 2.353 124 I HA -0.171 4.000 4.170 0.001 0.000 0.248 124 I C 2.499 178.510 176.117 -0.175 0.000 1.119 124 I CA 1.349 62.405 61.300 -0.407 0.000 1.417 124 I CB -0.124 37.502 38.000 -0.623 0.000 1.078 124 I HN 0.473 nan 8.210 nan 0.000 0.421 125 E N 1.031 121.141 120.200 -0.151 0.000 2.208 125 E HA -0.159 4.192 4.350 0.001 0.000 0.193 125 E C 2.286 178.867 176.600 -0.032 0.000 0.988 125 E CA 0.755 57.115 56.400 -0.067 0.000 0.828 125 E CB 0.175 29.835 29.700 -0.065 0.000 0.763 125 E HN 0.478 nan 8.360 nan 0.000 0.478 126 L N 0.195 121.378 121.223 -0.067 0.000 2.179 126 L HA -0.020 4.321 4.340 0.001 0.000 0.208 126 L C 0.929 177.917 176.870 0.198 0.000 1.096 126 L CA 0.484 55.344 54.840 0.032 0.000 0.779 126 L CB 0.142 42.085 42.059 -0.194 0.000 0.922 126 L HN 0.028 nan 8.230 nan 0.000 0.443 127 N N -0.787 117.980 118.700 0.112 0.000 2.827 127 N HA 0.220 4.961 4.740 0.001 0.000 0.240 127 N C 0.268 175.846 175.510 0.114 0.000 1.352 127 N CA 0.214 53.362 53.050 0.164 0.000 0.760 127 N CB 1.133 39.743 38.487 0.205 0.000 1.426 127 N HN 0.014 nan 8.380 nan 0.000 0.561 128 A N 1.697 124.602 122.820 0.142 0.000 2.131 128 A HA 0.051 4.371 4.320 0.001 0.000 0.220 128 A C 1.754 179.588 177.584 0.416 0.000 1.158 128 A CA 1.669 53.864 52.037 0.264 0.000 0.665 128 A CB -0.267 18.879 19.000 0.243 0.000 0.795 128 A HN 0.624 nan 8.150 nan 0.000 0.460 129 A N -0.402 122.584 122.820 0.277 0.000 2.259 129 A HA 0.078 4.399 4.320 0.001 0.000 0.208 129 A C 0.947 178.723 177.584 0.319 0.000 1.201 129 A CA -0.077 52.133 52.037 0.288 0.000 0.824 129 A CB -0.430 18.696 19.000 0.211 0.000 0.838 129 A HN 0.424 nan 8.150 nan 0.000 0.485 130 N N 0.898 119.747 118.700 0.250 0.000 2.448 130 N HA 0.086 4.827 4.740 0.001 0.000 0.250 130 N C 0.671 176.299 175.510 0.197 0.000 1.136 130 N CA -0.248 52.859 53.050 0.095 0.000 0.953 130 N CB 0.198 38.655 38.487 -0.050 0.000 1.251 130 N HN 0.543 nan 8.380 nan 0.000 0.502 131 Y N 1.848 122.314 120.300 0.277 0.000 2.421 131 Y HA -0.018 4.533 4.550 0.001 0.000 0.292 131 Y C 1.765 177.866 175.900 0.334 0.000 1.136 131 Y CA 0.624 58.929 58.100 0.341 0.000 1.255 131 Y CB -0.582 38.003 38.460 0.208 0.000 0.991 131 Y HN 0.196 nan 8.280 nan 0.000 0.552 132 T N 0.374 114.734 114.554 -0.324 0.000 2.812 132 T HA -0.117 4.234 4.350 0.001 0.000 0.264 132 T C 2.017 176.833 174.700 0.193 0.000 1.042 132 T CA 1.601 63.659 62.100 -0.069 0.000 1.140 132 T CB -0.570 68.182 68.868 -0.193 0.000 0.870 132 T HN 0.279 nan 8.240 nan 0.000 0.445 133 V N -0.269 119.631 119.914 -0.024 0.000 2.358 133 V HA -0.130 3.991 4.120 0.001 0.000 0.246 133 V C 2.025 178.172 176.094 0.089 0.000 1.047 133 V CA 1.259 63.480 62.300 -0.130 0.000 1.035 133 V CB -0.682 30.714 31.823 -0.710 0.000 0.658 133 V HN 0.596 nan 8.190 nan 0.000 0.452 134 W N -0.720 120.657 121.300 0.129 0.000 2.374 134 W HA -0.156 4.505 4.660 0.001 0.000 0.288 134 W C 2.594 179.291 176.519 0.296 0.000 1.218 134 W CA 1.632 59.077 57.345 0.166 0.000 1.245 134 W CB -0.261 29.299 29.460 0.167 0.000 1.126 134 W HN 0.327 nan 8.180 nan 0.000 0.545 135 H N -1.054 118.312 119.070 0.493 0.000 2.307 135 H HA -0.201 4.356 4.556 0.001 0.000 0.303 135 H C 2.068 177.651 175.328 0.425 0.000 1.073 135 H CA 1.922 58.232 56.048 0.437 0.000 1.338 135 H CB -0.742 29.248 29.762 0.381 0.000 1.389 135 H HN 0.139 nan 8.280 nan 0.000 0.503 136 F N 2.152 122.351 119.950 0.415 0.000 2.202 136 F HA -0.146 4.382 4.527 0.001 0.000 0.301 136 F C 2.898 178.851 175.800 0.255 0.000 1.082 136 F CA 1.534 59.723 58.000 0.315 0.000 1.313 136 F CB -0.363 38.842 39.000 0.340 0.000 1.024 136 F HN 0.049 nan 8.300 nan 0.000 0.495 137 R N 0.131 120.801 120.500 0.285 0.000 2.115 137 R HA -0.099 4.242 4.340 0.001 0.000 0.230 137 R C 2.386 178.849 176.300 0.271 0.000 1.111 137 R CA 1.156 57.371 56.100 0.191 0.000 0.976 137 R CB -0.175 30.196 30.300 0.119 0.000 0.870 137 R HN 0.238 nan 8.270 nan 0.000 0.445 138 R N -0.247 120.445 120.500 0.319 0.000 2.115 138 R HA -0.035 4.305 4.340 0.001 0.000 0.226 138 R C 2.199 178.636 176.300 0.228 0.000 1.100 138 R CA 1.170 57.498 56.100 0.380 0.000 0.980 138 R CB -0.041 30.452 30.300 0.322 0.000 0.875 138 R HN 0.101 nan 8.270 nan 0.000 0.445 139 V N 1.620 121.562 119.914 0.046 0.000 2.295 139 V HA -0.238 3.882 4.120 0.001 0.000 0.246 139 V C 2.317 178.335 176.094 -0.126 0.000 1.049 139 V CA 1.625 63.896 62.300 -0.049 0.000 1.024 139 V CB -0.429 31.349 31.823 -0.075 0.000 0.648 139 V HN 0.304 nan 8.190 nan 0.000 0.447 140 L N -0.825 120.278 121.223 -0.200 0.000 2.141 140 L HA -0.159 4.182 4.340 0.001 0.000 0.209 140 L C 2.440 179.221 176.870 -0.149 0.000 1.094 140 L CA 1.325 56.045 54.840 -0.201 0.000 0.763 140 L CB -0.549 41.431 42.059 -0.132 0.000 0.908 140 L HN 0.323 nan 8.230 nan 0.000 0.437 141 L N -0.439 120.784 121.223 -0.001 0.000 2.042 141 L HA -0.228 4.113 4.340 0.001 0.000 0.210 141 L C 2.873 179.645 176.870 -0.163 0.000 1.076 141 L CA 1.457 56.292 54.840 -0.009 0.000 0.749 141 L CB -0.348 41.884 42.059 0.288 0.000 0.893 141 L HN 0.254 nan 8.230 nan 0.000 0.432 142 R N -1.123 119.256 120.500 -0.201 0.000 2.055 142 R HA -0.101 4.240 4.340 0.001 0.000 0.226 142 R C 2.561 178.732 176.300 -0.215 0.000 1.135 142 R CA 1.335 57.254 56.100 -0.301 0.000 0.959 142 R CB -0.567 29.554 30.300 -0.299 0.000 0.854 142 R HN 0.196 nan 8.270 nan 0.000 0.431 143 S N 1.318 116.916 115.700 -0.170 0.000 2.363 143 S HA -0.112 4.358 4.470 0.001 0.000 0.218 143 S C 1.859 176.361 174.600 -0.163 0.000 1.035 143 S CA 1.283 59.395 58.200 -0.146 0.000 1.043 143 S CB -0.347 62.775 63.200 -0.129 0.000 0.986 143 S HN 0.245 nan 8.310 nan 0.000 0.423 144 L N 1.379 122.483 121.223 -0.199 0.000 2.642 144 L HA 0.035 4.375 4.340 0.001 0.000 0.236 144 L C 0.567 177.306 176.870 -0.218 0.000 1.169 144 L CA 0.506 55.213 54.840 -0.222 0.000 0.851 144 L CB -0.900 40.968 42.059 -0.317 0.000 0.968 144 L HN 0.496 nan 8.230 nan 0.000 0.453 145 Q N 1.275 120.951 119.800 -0.206 0.000 2.443 145 Q HA -0.152 4.189 4.340 0.001 0.000 0.362 145 Q C -0.402 175.485 176.000 -0.189 0.000 1.423 145 Q CA 0.880 56.571 55.803 -0.186 0.000 1.037 145 Q CB -0.621 28.028 28.738 -0.148 0.000 1.208 145 Q HN 0.385 nan 8.270 nan 0.000 0.334 146 K N 1.226 121.499 120.400 -0.211 0.000 2.098 146 K HA 0.214 4.535 4.320 0.001 0.000 0.261 146 K C 0.129 176.677 176.600 -0.088 0.000 0.987 146 K CA -0.643 55.523 56.287 -0.201 0.000 0.916 146 K CB 0.676 32.992 32.500 -0.305 0.000 1.039 146 K HN 0.233 nan 8.250 nan 0.000 0.455 147 D N 2.791 123.160 120.400 -0.051 0.000 2.346 147 D HA -0.003 4.637 4.640 0.001 0.000 0.260 147 D C 0.975 177.305 176.300 0.050 0.000 1.252 147 D CA 0.093 54.092 54.000 -0.002 0.000 0.895 147 D CB 0.568 41.372 40.800 0.006 0.000 1.097 147 D HN 0.354 nan 8.370 nan 0.000 0.489 148 L N 3.127 124.393 121.223 0.072 0.000 2.141 148 L HA -0.179 4.162 4.340 0.001 0.000 0.209 148 L C 2.323 179.260 176.870 0.112 0.000 1.094 148 L CA 0.636 55.558 54.840 0.136 0.000 0.763 148 L CB -0.265 41.907 42.059 0.188 0.000 0.908 148 L HN 0.397 nan 8.230 nan 0.000 0.437 149 Q N 0.448 120.292 119.800 0.074 0.000 2.124 149 Q HA -0.233 4.108 4.340 0.001 0.000 0.202 149 Q C 2.043 178.078 176.000 0.059 0.000 0.977 149 Q CA 1.543 57.377 55.803 0.051 0.000 0.850 149 Q CB -0.092 28.665 28.738 0.032 0.000 0.901 149 Q HN 0.401 nan 8.270 nan 0.000 0.429 150 E N -0.411 119.833 120.200 0.072 0.000 2.106 150 E HA -0.230 4.121 4.350 0.001 0.000 0.192 150 E C 1.499 178.181 176.600 0.137 0.000 0.984 150 E CA 1.234 57.687 56.400 0.088 0.000 0.806 150 E CB 0.083 29.833 29.700 0.083 0.000 0.750 150 E HN 0.350 nan 8.360 nan 0.000 0.458 151 E N -0.121 120.180 120.200 0.168 0.000 2.208 151 E HA -0.123 4.228 4.350 0.001 0.000 0.193 151 E C 1.933 178.672 176.600 0.231 0.000 0.988 151 E CA 0.737 57.291 56.400 0.256 0.000 0.828 151 E CB -0.000 29.880 29.700 0.301 0.000 0.763 151 E HN 0.168 nan 8.360 nan 0.000 0.478 152 M N 0.725 120.393 119.600 0.114 0.000 2.159 152 M HA -0.120 4.360 4.480 0.001 0.000 0.263 152 M C 1.445 177.719 176.300 -0.044 0.000 1.063 152 M CA 1.154 56.459 55.300 0.010 0.000 1.110 152 M CB -0.835 31.749 32.600 -0.027 0.000 1.374 152 M HN 0.193 nan 8.290 nan 0.000 0.411 153 N N -0.397 118.310 118.700 0.012 0.000 2.142 153 N HA -0.186 4.554 4.740 0.001 0.000 0.186 153 N C 1.654 177.168 175.510 0.007 0.000 1.023 153 N CA 1.134 54.176 53.050 -0.014 0.000 0.852 153 N CB -0.734 37.770 38.487 0.028 0.000 0.998 153 N HN 0.424 nan 8.380 nan 0.000 0.424 154 Y N 1.663 121.955 120.300 -0.014 0.000 2.070 154 Y HA -0.158 4.392 4.550 0.001 0.000 0.279 154 Y C 2.317 178.201 175.900 -0.027 0.000 1.134 154 Y CA 1.221 59.321 58.100 0.001 0.000 1.113 154 Y CB -0.751 37.740 38.460 0.051 0.000 0.981 154 Y HN -0.108 nan 8.280 nan 0.000 0.487 155 I N 0.483 120.988 120.570 -0.109 0.000 2.399 155 I HA -0.288 3.883 4.170 0.001 0.000 0.254 155 I C 2.174 178.045 176.117 -0.410 0.000 1.146 155 I CA 2.042 63.184 61.300 -0.262 0.000 1.412 155 I CB -0.886 37.101 38.000 -0.022 0.000 1.076 155 I HN 0.410 nan 8.210 nan 0.000 0.432 156 T N 0.297 114.607 114.554 -0.406 0.000 2.737 156 T HA -0.120 4.231 4.350 0.001 0.000 0.265 156 T C 1.951 176.471 174.700 -0.299 0.000 1.038 156 T CA 1.446 63.211 62.100 -0.559 0.000 1.144 156 T CB -0.447 68.136 68.868 -0.474 0.000 0.866 156 T HN 0.493 nan 8.240 nan 0.000 0.434 157 A N 1.418 124.098 122.820 -0.234 0.000 1.898 157 A HA 0.009 4.330 4.320 0.001 0.000 0.216 157 A C 2.227 179.696 177.584 -0.192 0.000 1.181 157 A CA 0.929 52.870 52.037 -0.161 0.000 0.620 157 A CB -0.570 18.350 19.000 -0.133 0.000 0.819 157 A HN 0.395 nan 8.150 nan 0.000 0.442 158 I N 0.054 120.432 120.570 -0.319 0.000 2.226 158 I HA -0.218 3.953 4.170 0.001 0.000 0.245 158 I C 2.357 178.343 176.117 -0.218 0.000 1.100 158 I CA 1.343 62.471 61.300 -0.287 0.000 1.374 158 I CB -1.052 36.714 38.000 -0.391 0.000 1.057 158 I HN 0.311 nan 8.210 nan 0.000 0.413 159 I N 0.465 120.866 120.570 -0.281 0.000 2.315 159 I HA -0.221 3.950 4.170 0.001 0.000 0.248 159 I C 2.450 178.490 176.117 -0.128 0.000 1.117 159 I CA 0.943 62.055 61.300 -0.313 0.000 1.404 159 I CB -0.333 37.378 38.000 -0.482 0.000 1.071 159 I HN 0.192 nan 8.210 nan 0.000 0.419 160 E N 0.916 121.088 120.200 -0.045 0.000 2.153 160 E HA -0.232 4.119 4.350 0.001 0.000 0.194 160 E C 1.944 178.531 176.600 -0.021 0.000 0.988 160 E CA 1.259 57.659 56.400 -0.000 0.000 0.811 160 E CB -0.110 29.603 29.700 0.021 0.000 0.746 160 E HN 0.610 nan 8.360 nan 0.000 0.466 161 E N 0.260 120.432 120.200 -0.046 0.000 2.122 161 E HA -0.046 4.305 4.350 0.001 0.000 0.190 161 E C 0.448 177.039 176.600 -0.014 0.000 0.977 161 E CA 0.536 56.918 56.400 -0.030 0.000 0.820 161 E CB 0.284 29.959 29.700 -0.043 0.000 0.770 161 E HN 0.161 nan 8.360 nan 0.000 0.462 162 Q N 0.479 120.260 119.800 -0.031 0.000 3.122 162 Q HA 0.157 4.498 4.340 0.001 0.000 0.282 162 Q C -2.289 173.704 176.000 -0.010 0.000 0.947 162 Q CA -1.265 54.535 55.803 -0.005 0.000 0.812 162 Q CB 1.338 30.077 28.738 0.002 0.000 1.333 162 Q HN 0.154 nan 8.270 nan 0.000 0.430 163 P HA -0.033 nan 4.420 nan 0.000 0.242 163 P C 0.313 177.813 177.300 0.333 0.000 1.197 163 P CA 0.592 63.810 63.100 0.196 0.000 0.765 163 P CB 0.334 32.141 31.700 0.179 0.000 0.936 164 K N -0.528 119.959 120.400 0.147 0.000 2.478 164 K HA 0.123 4.443 4.320 0.001 0.000 0.205 164 K C 0.553 177.083 176.600 -0.118 0.000 1.033 164 K CA -0.325 56.005 56.287 0.072 0.000 1.091 164 K CB 0.357 32.933 32.500 0.128 0.000 0.844 164 K HN 0.026 nan 8.250 nan 0.000 0.507 165 N N 0.308 118.961 118.700 -0.078 0.000 2.499 165 N HA 0.037 4.777 4.740 0.001 0.000 0.281 165 N C 0.337 175.764 175.510 -0.138 0.000 1.098 165 N CA 0.119 53.148 53.050 -0.035 0.000 0.979 165 N CB 0.698 39.190 38.487 0.007 0.000 1.121 165 N HN -0.012 nan 8.380 nan 0.000 0.466 166 Y N 2.123 122.348 120.300 -0.125 0.000 2.286 166 Y HA -0.078 4.473 4.550 0.001 0.000 0.293 166 Y C 2.089 177.974 175.900 -0.025 0.000 1.124 166 Y CA 1.056 59.115 58.100 -0.067 0.000 1.178 166 Y CB 0.288 38.759 38.460 0.017 0.000 1.010 166 Y HN 0.585 nan 8.280 nan 0.000 0.536 167 Q N -0.378 119.453 119.800 0.052 0.000 2.123 167 Q HA -0.121 4.220 4.340 0.001 0.000 0.199 167 Q C 2.520 178.195 176.000 -0.541 0.000 0.966 167 Q CA 1.769 57.449 55.803 -0.206 0.000 0.845 167 Q CB -0.714 27.822 28.738 -0.336 0.000 0.907 167 Q HN 0.509 nan 8.270 nan 0.000 0.439 168 V N -3.025 116.560 119.914 -0.549 0.000 2.358 168 V HA -0.182 3.938 4.120 0.001 0.000 0.246 168 V C 1.625 177.430 176.094 -0.482 0.000 1.047 168 V CA 1.470 63.367 62.300 -0.673 0.000 1.035 168 V CB -1.071 30.439 31.823 -0.523 0.000 0.658 168 V HN 0.342 nan 8.190 nan 0.000 0.452 169 W N 0.240 121.385 121.300 -0.258 0.000 2.381 169 W HA -0.018 4.643 4.660 0.001 0.000 0.301 169 W C 2.725 179.150 176.519 -0.158 0.000 1.205 169 W CA 1.600 58.816 57.345 -0.214 0.000 1.285 169 W CB -0.512 28.861 29.460 -0.144 0.000 1.133 169 W HN 0.419 nan 8.180 nan 0.000 0.521 170 H N -1.620 117.473 119.070 0.038 0.000 2.389 170 H HA -0.207 4.350 4.556 0.001 0.000 0.299 170 H C 2.038 177.288 175.328 -0.129 0.000 1.081 170 H CA 2.388 58.414 56.048 -0.037 0.000 1.345 170 H CB -0.462 29.288 29.762 -0.019 0.000 1.393 170 H HN 0.221 nan 8.280 nan 0.000 0.520 171 H N 0.058 118.888 119.070 -0.400 0.000 2.357 171 H HA -0.050 4.507 4.556 0.001 0.000 0.301 171 H C 2.602 177.685 175.328 -0.409 0.000 1.082 171 H CA 1.838 57.608 56.048 -0.463 0.000 1.342 171 H CB -0.040 29.384 29.762 -0.565 0.000 1.389 171 H HN 0.276 nan 8.280 nan 0.000 0.511 172 R N 0.306 120.651 120.500 -0.257 0.000 2.096 172 R HA -0.148 4.193 4.340 0.001 0.000 0.235 172 R C 2.525 178.733 176.300 -0.153 0.000 1.127 172 R CA 1.652 57.615 56.100 -0.228 0.000 0.968 172 R CB -0.165 29.968 30.300 -0.278 0.000 0.861 172 R HN 0.358 nan 8.270 nan 0.000 0.440 173 R N -0.061 120.351 120.500 -0.147 0.000 2.092 173 R HA -0.061 4.279 4.340 0.001 0.000 0.231 173 R C 1.844 177.917 176.300 -0.379 0.000 1.119 173 R CA 1.480 57.455 56.100 -0.209 0.000 0.970 173 R CB -0.231 29.792 30.300 -0.462 0.000 0.864 173 R HN 0.123 nan 8.270 nan 0.000 0.440 174 V N 1.316 120.860 119.914 -0.618 0.000 2.358 174 V HA -0.215 3.906 4.120 0.001 0.000 0.246 174 V C 2.357 177.932 176.094 -0.865 0.000 1.047 174 V CA 1.694 63.510 62.300 -0.808 0.000 1.035 174 V CB -0.361 30.832 31.823 -1.049 0.000 0.658 174 V HN 0.339 nan 8.190 nan 0.000 0.452 175 L N -0.499 120.311 121.223 -0.689 0.000 2.017 175 L HA -0.153 4.187 4.340 0.001 0.000 0.208 175 L C 2.479 179.330 176.870 -0.032 0.000 1.073 175 L CA 1.223 55.856 54.840 -0.346 0.000 0.745 175 L CB -0.754 41.177 42.059 -0.214 0.000 0.894 175 L HN 0.197 nan 8.230 nan 0.000 0.432 176 V N -0.119 119.809 119.914 0.024 0.000 2.490 176 V HA -0.266 3.855 4.120 0.001 0.000 0.250 176 V C 2.346 178.621 176.094 0.302 0.000 1.061 176 V CA 1.733 64.141 62.300 0.179 0.000 1.064 176 V CB -0.506 31.505 31.823 0.315 0.000 0.670 176 V HN 0.466 nan 8.190 nan 0.000 0.461 177 E N -1.189 119.176 120.200 0.275 0.000 2.046 177 E HA -0.195 4.156 4.350 0.001 0.000 0.190 177 E C 2.136 178.932 176.600 0.326 0.000 0.982 177 E CA 1.320 57.919 56.400 0.332 0.000 0.800 177 E CB -0.173 29.656 29.700 0.214 0.000 0.756 177 E HN 0.626 nan 8.360 nan 0.000 0.449 178 W N 0.950 122.310 121.300 0.100 0.000 2.338 178 W HA -0.112 4.549 4.660 0.001 0.000 0.304 178 W C 1.980 178.537 176.519 0.063 0.000 1.212 178 W CA 0.853 58.231 57.345 0.056 0.000 1.264 178 W CB -0.764 28.703 29.460 0.013 0.000 1.142 178 W HN 0.104 nan 8.180 nan 0.000 0.512 179 L N -0.183 121.229 121.223 0.314 0.000 2.341 179 L HA -0.030 4.311 4.340 0.001 0.000 0.214 179 L C 0.986 177.961 176.870 0.174 0.000 1.115 179 L CA 0.585 55.541 54.840 0.194 0.000 0.820 179 L CB -0.645 41.499 42.059 0.141 0.000 0.944 179 L HN -0.157 nan 8.230 nan 0.000 0.452 180 K N 0.365 120.911 120.400 0.244 0.000 3.071 180 K HA -0.224 4.096 4.320 0.001 0.000 0.265 180 K C -0.386 176.337 176.600 0.205 0.000 1.060 180 K CA 0.762 57.236 56.287 0.312 0.000 0.767 180 K CB -1.385 31.251 32.500 0.227 0.000 1.241 180 K HN 0.190 nan 8.250 nan 0.000 0.486 181 D N -0.396 120.032 120.400 0.048 0.000 2.440 181 D HA 0.217 4.857 4.640 0.001 0.000 0.252 181 D C -2.082 174.007 176.300 -0.351 0.000 1.180 181 D CA -2.199 51.727 54.000 -0.124 0.000 0.894 181 D CB 1.183 41.961 40.800 -0.037 0.000 1.111 181 D HN -0.071 nan 8.370 nan 0.000 0.544 182 P HA 0.056 nan 4.420 nan 0.000 0.266 182 P C 0.856 177.924 177.300 -0.387 0.000 1.381 182 P CA 0.014 62.631 63.100 -0.804 0.000 0.940 182 P CB 0.239 30.968 31.700 -1.620 0.000 1.435 183 S N -0.139 115.407 115.700 -0.257 0.000 2.469 183 S HA -0.161 4.310 4.470 0.001 0.000 0.238 183 S C 1.698 176.240 174.600 -0.096 0.000 0.998 183 S CA 0.969 59.080 58.200 -0.148 0.000 0.957 183 S CB -0.731 62.407 63.200 -0.102 0.000 0.764 183 S HN 0.237 nan 8.310 nan 0.000 0.514 184 Q N -0.257 119.496 119.800 -0.079 0.000 2.350 184 Q HA 0.196 4.537 4.340 0.001 0.000 0.225 184 Q C 1.672 177.690 176.000 0.030 0.000 0.878 184 Q CA 0.038 55.825 55.803 -0.027 0.000 0.935 184 Q CB 0.159 28.877 28.738 -0.033 0.000 1.099 184 Q HN 0.387 nan 8.270 nan 0.000 0.527 185 E N 1.552 121.766 120.200 0.022 0.000 2.021 185 E HA -0.204 4.147 4.350 0.001 0.000 0.200 185 E C 1.976 178.628 176.600 0.087 0.000 1.015 185 E CA 1.222 57.697 56.400 0.124 0.000 0.824 185 E CB -0.419 29.332 29.700 0.084 0.000 0.762 185 E HN 0.363 nan 8.360 nan 0.000 0.454 186 L N 0.640 121.839 121.223 -0.040 0.000 2.187 186 L HA -0.168 4.173 4.340 0.001 0.000 0.213 186 L C 2.593 179.373 176.870 -0.150 0.000 1.100 186 L CA 1.276 56.035 54.840 -0.134 0.000 0.765 186 L CB -0.417 41.526 42.059 -0.193 0.000 0.904 186 L HN 0.210 nan 8.230 nan 0.000 0.437 187 E N 0.039 120.199 120.200 -0.066 0.000 2.112 187 E HA -0.209 4.141 4.350 0.001 0.000 0.190 187 E C 2.111 178.718 176.600 0.012 0.000 0.979 187 E CA 0.671 57.044 56.400 -0.046 0.000 0.814 187 E CB 0.031 29.723 29.700 -0.012 0.000 0.762 187 E HN 0.375 nan 8.360 nan 0.000 0.460 188 F N 1.447 121.362 119.950 -0.059 0.000 2.098 188 F HA -0.062 4.466 4.527 0.001 0.000 0.294 188 F C 1.828 177.614 175.800 -0.023 0.000 1.107 188 F CA 1.218 59.192 58.000 -0.043 0.000 1.234 188 F CB -0.397 38.578 39.000 -0.041 0.000 1.002 188 F HN -0.038 nan 8.300 nan 0.000 0.472 189 I N 0.871 121.275 120.570 -0.278 0.000 2.118 189 I HA -0.356 3.815 4.170 0.001 0.000 0.241 189 I C 2.716 178.624 176.117 -0.349 0.000 1.070 189 I CA 1.548 62.644 61.300 -0.341 0.000 1.327 189 I CB -1.150 36.761 38.000 -0.149 0.000 1.034 189 I HN 0.256 nan 8.210 nan 0.000 0.405 190 A N 0.154 122.814 122.820 -0.266 0.000 2.032 190 A HA -0.319 4.002 4.320 0.001 0.000 0.221 190 A C 1.933 179.443 177.584 -0.123 0.000 1.165 190 A CA 2.427 54.367 52.037 -0.162 0.000 0.645 190 A CB -0.751 18.143 19.000 -0.177 0.000 0.807 190 A HN 0.555 nan 8.150 nan 0.000 0.453 191 D N -0.771 119.519 120.400 -0.182 0.000 2.194 191 D HA -0.079 4.562 4.640 0.001 0.000 0.204 191 D C 1.712 177.905 176.300 -0.178 0.000 0.964 191 D CA 0.846 54.764 54.000 -0.138 0.000 0.846 191 D CB -0.051 40.691 40.800 -0.098 0.000 0.962 191 D HN 0.296 nan 8.370 nan 0.000 0.490 192 I N 0.605 120.986 120.570 -0.315 0.000 2.286 192 I HA -0.141 4.030 4.170 0.001 0.000 0.245 192 I C 2.135 178.164 176.117 -0.148 0.000 1.104 192 I CA 0.783 61.940 61.300 -0.239 0.000 1.397 192 I CB -0.914 36.915 38.000 -0.285 0.000 1.072 192 I HN 0.211 nan 8.210 nan 0.000 0.417 193 L N 0.619 121.726 121.223 -0.195 0.000 2.633 193 L HA -0.135 4.206 4.340 0.001 0.000 0.235 193 L C 2.072 178.908 176.870 -0.056 0.000 1.163 193 L CA 0.634 55.378 54.840 -0.160 0.000 0.859 193 L CB -0.688 41.202 42.059 -0.282 0.000 0.973 193 L HN 0.413 nan 8.230 nan 0.000 0.451 194 N N -0.235 118.434 118.700 -0.051 0.000 2.405 194 N HA -0.098 4.642 4.740 0.001 0.000 0.175 194 N C 1.604 177.108 175.510 -0.010 0.000 1.051 194 N CA 0.399 53.439 53.050 -0.016 0.000 0.899 194 N CB 0.365 38.844 38.487 -0.014 0.000 1.000 194 N HN 0.473 nan 8.380 nan 0.000 0.451 195 Q N -0.563 119.225 119.800 -0.019 0.000 2.339 195 Q HA 0.045 4.386 4.340 0.001 0.000 0.205 195 Q C -0.610 175.398 176.000 0.013 0.000 0.925 195 Q CA 0.567 56.368 55.803 -0.003 0.000 0.898 195 Q CB 0.677 29.410 28.738 -0.008 0.000 1.013 195 Q HN 0.102 nan 8.270 nan 0.000 0.504 196 D N -1.021 119.387 120.400 0.012 0.000 2.351 196 D HA 0.209 4.850 4.640 0.001 0.000 0.235 196 D C -0.363 175.969 176.300 0.053 0.000 1.331 196 D CA -0.178 53.846 54.000 0.040 0.000 0.959 196 D CB 0.763 41.593 40.800 0.051 0.000 1.432 196 D HN 0.052 nan 8.370 nan 0.000 0.544 197 A N 3.249 126.117 122.820 0.078 0.000 2.272 197 A HA -0.105 4.216 4.320 0.001 0.000 0.213 197 A C 1.189 178.962 177.584 0.314 0.000 1.183 197 A CA 1.019 53.144 52.037 0.147 0.000 0.719 197 A CB -0.051 19.022 19.000 0.121 0.000 0.771 197 A HN 0.456 nan 8.150 nan 0.000 0.484 198 K N -0.296 120.254 120.400 0.250 0.000 2.619 198 K HA 0.102 4.423 4.320 0.001 0.000 0.201 198 K C -0.109 176.657 176.600 0.277 0.000 1.090 198 K CA -0.437 56.043 56.287 0.320 0.000 1.063 198 K CB 0.285 32.897 32.500 0.186 0.000 0.810 198 K HN 0.305 nan 8.250 nan 0.000 0.506 199 N N 1.362 120.166 118.700 0.173 0.000 2.434 199 N HA -0.096 4.645 4.740 0.001 0.000 0.268 199 N C 0.457 176.036 175.510 0.115 0.000 1.256 199 N CA 0.453 53.569 53.050 0.109 0.000 0.914 199 N CB 0.368 38.875 38.487 0.033 0.000 1.088 199 N HN 0.205 nan 8.380 nan 0.000 0.478 200 Y N 4.847 125.115 120.300 -0.053 0.000 2.181 200 Y HA -0.207 4.343 4.550 0.001 0.000 0.288 200 Y C 2.158 177.842 175.900 -0.360 0.000 1.146 200 Y CA 1.675 59.676 58.100 -0.165 0.000 1.164 200 Y CB 0.004 38.283 38.460 -0.301 0.000 0.982 200 Y HN 0.711 nan 8.280 nan 0.000 0.515 201 H N -1.173 117.726 119.070 -0.285 0.000 2.353 201 H HA -0.108 4.449 4.556 0.001 0.000 0.300 201 H C 2.325 176.945 175.328 -1.180 0.000 1.090 201 H CA 1.232 56.806 56.048 -0.791 0.000 1.327 201 H CB -0.612 28.477 29.762 -1.121 0.000 1.383 201 H HN 0.478 nan 8.280 nan 0.000 0.508 202 A N 0.721 122.997 122.820 -0.906 0.000 1.902 202 A HA -0.174 4.146 4.320 0.001 0.000 0.217 202 A C 2.290 179.546 177.584 -0.547 0.000 1.181 202 A CA 1.268 52.802 52.037 -0.838 0.000 0.623 202 A CB -1.124 17.582 19.000 -0.490 0.000 0.818 202 A HN 0.434 nan 8.150 nan 0.000 0.443 203 W N -0.386 120.705 121.300 -0.347 0.000 2.388 203 W HA -0.111 4.549 4.660 0.001 0.000 0.294 203 W C 2.672 178.979 176.519 -0.354 0.000 1.212 203 W CA 1.362 58.523 57.345 -0.306 0.000 1.271 203 W CB -0.100 29.153 29.460 -0.345 0.000 1.126 203 W HN 0.503 nan 8.180 nan 0.000 0.535 204 Q N -0.490 119.184 119.800 -0.211 0.000 2.079 204 Q HA -0.291 4.050 4.340 0.001 0.000 0.200 204 Q C 2.073 178.034 176.000 -0.065 0.000 0.974 204 Q CA 2.015 57.692 55.803 -0.210 0.000 0.840 204 Q CB -0.379 28.204 28.738 -0.258 0.000 0.898 204 Q HN 0.394 nan 8.270 nan 0.000 0.430 205 H N 0.078 119.032 119.070 -0.194 0.000 2.357 205 H HA -0.041 4.515 4.556 0.001 0.000 0.301 205 H C 2.141 177.549 175.328 0.133 0.000 1.082 205 H CA 1.927 57.986 56.048 0.018 0.000 1.342 205 H CB 0.115 29.874 29.762 -0.005 0.000 1.389 205 H HN 0.125 nan 8.280 nan 0.000 0.511 206 R N 0.133 120.657 120.500 0.040 0.000 2.083 206 R HA -0.170 4.171 4.340 0.001 0.000 0.237 206 R C 2.334 178.611 176.300 -0.039 0.000 1.137 206 R CA 2.078 58.170 56.100 -0.014 0.000 0.951 206 R CB -0.057 30.196 30.300 -0.079 0.000 0.851 206 R HN 0.536 nan 8.270 nan 0.000 0.434 207 Q N -1.231 118.514 119.800 -0.092 0.000 2.226 207 Q HA -0.233 4.108 4.340 0.001 0.000 0.204 207 Q C 1.658 177.675 176.000 0.029 0.000 0.975 207 Q CA 1.587 57.267 55.803 -0.205 0.000 0.866 207 Q CB -0.181 28.187 28.738 -0.616 0.000 0.915 207 Q HN 0.496 nan 8.270 nan 0.000 0.440 208 W N 0.506 121.735 121.300 -0.118 0.000 2.407 208 W HA -0.141 4.520 4.660 0.001 0.000 0.305 208 W C 1.782 178.270 176.519 -0.051 0.000 1.196 208 W CA 1.059 58.361 57.345 -0.073 0.000 1.311 208 W CB -0.267 29.123 29.460 -0.116 0.000 1.135 208 W HN -0.197 nan 8.180 nan 0.000 0.514 209 V N 1.481 121.261 119.914 -0.223 0.000 2.332 209 V HA -0.332 3.789 4.120 0.001 0.000 0.248 209 V C 2.226 178.164 176.094 -0.261 0.000 1.055 209 V CA 2.119 64.227 62.300 -0.321 0.000 1.038 209 V CB -0.935 30.790 31.823 -0.164 0.000 0.651 209 V HN 0.231 nan 8.190 nan 0.000 0.450 210 I N -0.679 119.713 120.570 -0.298 0.000 2.202 210 I HA -0.267 3.904 4.170 0.001 0.000 0.242 210 I C 2.667 178.350 176.117 -0.722 0.000 1.091 210 I CA 1.620 62.600 61.300 -0.533 0.000 1.368 210 I CB -0.286 37.375 38.000 -0.565 0.000 1.058 210 I HN 0.338 nan 8.210 nan 0.000 0.410 211 Q N 0.607 120.146 119.800 -0.436 0.000 1.942 211 Q HA -0.231 4.110 4.340 0.001 0.000 0.203 211 Q C 2.260 178.141 176.000 -0.200 0.000 0.987 211 Q CA 1.683 57.389 55.803 -0.163 0.000 0.844 211 Q CB 0.051 28.861 28.738 0.121 0.000 0.911 211 Q HN 0.302 nan 8.270 nan 0.000 0.423 212 E N -0.128 119.825 120.200 -0.411 0.000 2.070 212 E HA -0.194 4.157 4.350 0.001 0.000 0.197 212 E C 1.598 177.810 176.600 -0.647 0.000 1.004 212 E CA 1.307 57.341 56.400 -0.609 0.000 0.805 212 E CB -0.210 28.815 29.700 -1.124 0.000 0.744 212 E HN 0.376 nan 8.360 nan 0.000 0.451 213 F N -0.139 119.585 119.950 -0.377 0.000 2.732 213 F HA 0.219 4.746 4.527 0.001 0.000 0.303 213 F C 0.491 176.181 175.800 -0.183 0.000 1.110 213 F CA -0.231 57.616 58.000 -0.254 0.000 1.355 213 F CB 0.055 38.891 39.000 -0.274 0.000 1.081 213 F HN -0.223 nan 8.300 nan 0.000 0.565 214 R N 0.856 121.305 120.500 -0.085 0.000 3.251 214 R HA -0.186 4.155 4.340 0.001 0.000 0.249 214 R C -0.670 175.599 176.300 -0.053 0.000 0.949 214 R CA 0.229 56.335 56.100 0.010 0.000 0.645 214 R CB -2.103 28.294 30.300 0.162 0.000 1.065 214 R HN 0.345 nan 8.270 nan 0.000 0.452 215 L N -0.619 120.423 121.223 -0.301 0.000 3.029 215 L HA 0.157 4.498 4.340 0.001 0.000 0.231 215 L C 0.918 177.672 176.870 -0.194 0.000 1.327 215 L CA -0.342 54.391 54.840 -0.179 0.000 1.166 215 L CB -0.175 41.785 42.059 -0.165 0.000 1.532 215 L HN 0.351 nan 8.230 nan 0.000 0.473 216 W N -0.370 120.932 121.300 0.003 0.000 2.518 216 W HA -0.041 4.620 4.660 0.001 0.000 0.273 216 W C 1.894 178.409 176.519 -0.005 0.000 1.247 216 W CA -0.025 57.318 57.345 -0.003 0.000 1.288 216 W CB -0.071 29.364 29.460 -0.041 0.000 1.107 216 W HN 0.311 nan 8.180 nan 0.000 0.586 217 D N 0.665 121.188 120.400 0.206 0.000 2.133 217 D HA -0.217 4.423 4.640 0.001 0.000 0.192 217 D C 0.856 177.205 176.300 0.082 0.000 1.001 217 D CA 1.625 55.694 54.000 0.115 0.000 0.844 217 D CB -0.702 40.141 40.800 0.072 0.000 0.944 217 D HN 0.345 nan 8.370 nan 0.000 0.447 218 N N -0.453 118.287 118.700 0.067 0.000 2.214 218 N HA 0.023 4.764 4.740 0.001 0.000 0.214 218 N C 1.035 176.598 175.510 0.089 0.000 1.132 218 N CA -0.068 53.016 53.050 0.056 0.000 0.856 218 N CB 0.729 39.230 38.487 0.023 0.000 1.020 218 N HN -0.001 nan 8.380 nan 0.000 0.509 219 E N 0.745 121.021 120.200 0.126 0.000 2.208 219 E HA -0.011 4.340 4.350 0.001 0.000 0.193 219 E C 1.496 178.225 176.600 0.215 0.000 0.988 219 E CA 0.565 57.083 56.400 0.196 0.000 0.828 219 E CB -0.000 29.837 29.700 0.229 0.000 0.763 219 E HN 0.243 nan 8.360 nan 0.000 0.478 220 L N 0.428 121.733 121.223 0.136 0.000 2.217 220 L HA -0.042 4.299 4.340 0.001 0.000 0.211 220 L C 1.777 178.661 176.870 0.024 0.000 1.107 220 L CA 1.607 56.484 54.840 0.061 0.000 0.783 220 L CB -0.359 41.703 42.059 0.006 0.000 0.919 220 L HN 0.082 nan 8.230 nan 0.000 0.442 221 Q N -2.105 117.728 119.800 0.055 0.000 2.167 221 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 221 Q C 1.907 177.958 176.000 0.085 0.000 0.970 221 Q CA 1.776 57.602 55.803 0.038 0.000 0.855 221 Q CB -0.404 28.362 28.738 0.047 0.000 0.911 221 Q HN 0.614 nan 8.270 nan 0.000 0.438 222 Y N 0.008 120.307 120.300 -0.000 0.000 2.184 222 Y HA -0.170 4.380 4.550 0.001 0.000 0.290 222 Y C 1.949 177.861 175.900 0.019 0.000 1.129 222 Y CA 0.902 59.012 58.100 0.017 0.000 1.144 222 Y CB -0.350 38.137 38.460 0.045 0.000 0.995 222 Y HN -0.127 nan 8.280 nan 0.000 0.513 223 V N 0.668 120.575 119.914 -0.011 0.000 2.287 223 V HA -0.317 3.803 4.120 0.001 0.000 0.248 223 V C 2.113 178.057 176.094 -0.251 0.000 1.053 223 V CA 2.338 64.546 62.300 -0.152 0.000 1.027 223 V CB -0.622 31.149 31.823 -0.086 0.000 0.646 223 V HN 0.398 nan 8.190 nan 0.000 0.447 224 D N -0.842 119.437 120.400 -0.201 0.000 2.144 224 D HA -0.202 4.439 4.640 0.001 0.000 0.199 224 D C 2.150 178.347 176.300 -0.172 0.000 0.984 224 D CA 1.460 55.328 54.000 -0.220 0.000 0.834 224 D CB -0.112 40.578 40.800 -0.184 0.000 0.955 224 D HN 0.578 nan 8.370 nan 0.000 0.465 225 Q N 0.385 120.095 119.800 -0.150 0.000 1.993 225 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 225 Q C 2.439 178.337 176.000 -0.171 0.000 0.984 225 Q CA 0.943 56.670 55.803 -0.126 0.000 0.837 225 Q CB -0.106 28.580 28.738 -0.087 0.000 0.902 225 Q HN 0.259 nan 8.270 nan 0.000 0.423 226 L N 0.544 121.599 121.223 -0.280 0.000 2.131 226 L HA -0.174 4.167 4.340 0.001 0.000 0.210 226 L C 2.424 179.181 176.870 -0.189 0.000 1.092 226 L CA 0.697 55.393 54.840 -0.240 0.000 0.759 226 L CB -0.362 41.520 42.059 -0.295 0.000 0.903 226 L HN 0.363 nan 8.230 nan 0.000 0.435 227 L N -0.351 120.727 121.223 -0.241 0.000 2.376 227 L HA -0.150 4.190 4.340 0.001 0.000 0.219 227 L C 2.659 179.451 176.870 -0.129 0.000 1.133 227 L CA 0.790 55.474 54.840 -0.260 0.000 0.816 227 L CB -0.289 41.523 42.059 -0.411 0.000 0.933 227 L HN 0.236 nan 8.230 nan 0.000 0.449 228 K N 0.243 120.583 120.400 -0.100 0.000 2.167 228 K HA -0.115 4.205 4.320 0.001 0.000 0.203 228 K C 1.710 178.288 176.600 -0.036 0.000 1.052 228 K CA 0.954 57.212 56.287 -0.048 0.000 0.956 228 K CB 0.260 32.735 32.500 -0.041 0.000 0.735 228 K HN 0.393 nan 8.250 nan 0.000 0.451 229 E N 0.006 120.177 120.200 -0.050 0.000 2.107 229 E HA -0.113 4.238 4.350 0.001 0.000 0.191 229 E C 0.089 176.682 176.600 -0.012 0.000 0.982 229 E CA 0.728 57.112 56.400 -0.028 0.000 0.809 229 E CB 0.248 29.927 29.700 -0.035 0.000 0.756 229 E HN 0.071 nan 8.360 nan 0.000 0.459 230 D N -0.226 120.163 120.400 -0.018 0.000 2.337 230 D HA 0.006 4.647 4.640 0.001 0.000 0.238 230 D C -0.014 176.295 176.300 0.017 0.000 1.331 230 D CA -0.163 53.844 54.000 0.012 0.000 0.967 230 D CB 1.425 42.239 40.800 0.025 0.000 1.382 230 D HN -0.113 nan 8.370 nan 0.000 0.549 231 V N 4.316 124.257 119.914 0.045 0.000 3.026 231 V HA -0.071 4.050 4.120 0.001 0.000 0.265 231 V C 1.567 177.827 176.094 0.278 0.000 1.121 231 V CA 1.533 63.899 62.300 0.110 0.000 1.142 231 V CB -0.318 31.578 31.823 0.122 0.000 0.730 231 V HN 0.374 nan 8.190 nan 0.000 0.503 232 R N 0.453 121.059 120.500 0.178 0.000 2.388 232 R HA 0.150 4.490 4.340 0.001 0.000 0.247 232 R C 0.630 177.038 176.300 0.179 0.000 0.931 232 R CA -0.160 56.052 56.100 0.186 0.000 1.082 232 R CB -0.211 30.157 30.300 0.113 0.000 1.135 232 R HN 0.312 nan 8.270 nan 0.000 0.525 233 N N 1.683 120.473 118.700 0.150 0.000 2.605 233 N HA -0.041 4.700 4.740 0.001 0.000 0.258 233 N C 0.407 175.988 175.510 0.119 0.000 1.156 233 N CA 0.119 53.221 53.050 0.086 0.000 1.008 233 N CB 0.338 38.832 38.487 0.012 0.000 1.354 233 N HN 0.046 nan 8.380 nan 0.000 0.509 234 N N 1.101 119.889 118.700 0.147 0.000 2.258 234 N HA -0.136 4.604 4.740 0.001 0.000 0.187 234 N C 1.105 176.602 175.510 -0.022 0.000 1.012 234 N CA 1.326 54.460 53.050 0.140 0.000 0.870 234 N CB 0.244 38.772 38.487 0.069 0.000 0.977 234 N HN 0.328 nan 8.380 nan 0.000 0.434 235 S N -1.235 114.353 115.700 -0.186 0.000 2.402 235 S HA -0.043 4.428 4.470 0.001 0.000 0.229 235 S C 1.898 175.991 174.600 -0.846 0.000 1.021 235 S CA 0.870 58.724 58.200 -0.577 0.000 0.974 235 S CB -0.045 62.729 63.200 -0.709 0.000 0.800 235 S HN 0.192 nan 8.310 nan 0.000 0.484 236 V N -0.443 119.139 119.914 -0.553 0.000 2.488 236 V HA -0.069 4.052 4.120 0.001 0.000 0.246 236 V C 1.800 177.674 176.094 -0.367 0.000 1.046 236 V CA 1.056 63.042 62.300 -0.523 0.000 1.053 236 V CB -0.777 30.815 31.823 -0.385 0.000 0.679 236 V HN 0.552 nan 8.190 nan 0.000 0.458 237 W N 0.822 121.992 121.300 -0.217 0.000 2.358 237 W HA -0.170 4.491 4.660 0.001 0.000 0.303 237 W C 2.556 179.048 176.519 -0.045 0.000 1.208 237 W CA 1.755 59.000 57.345 -0.167 0.000 1.274 237 W CB -0.393 29.000 29.460 -0.112 0.000 1.138 237 W HN 0.306 nan 8.180 nan 0.000 0.515 238 N N 0.192 118.966 118.700 0.123 0.000 2.142 238 N HA -0.252 4.489 4.740 0.001 0.000 0.186 238 N C 1.724 177.295 175.510 0.101 0.000 1.023 238 N CA 1.724 54.831 53.050 0.094 0.000 0.852 238 N CB -0.359 38.085 38.487 -0.071 0.000 0.998 238 N HN 0.014 nan 8.380 nan 0.000 0.424 239 Q N 0.744 120.474 119.800 -0.117 0.000 2.170 239 Q HA -0.069 4.272 4.340 0.001 0.000 0.203 239 Q C 2.049 178.182 176.000 0.221 0.000 0.976 239 Q CA 1.350 57.148 55.803 -0.009 0.000 0.858 239 Q CB -0.232 28.344 28.738 -0.270 0.000 0.907 239 Q HN 0.374 nan 8.270 nan 0.000 0.433 240 R N -1.199 119.373 120.500 0.120 0.000 2.115 240 R HA -0.184 4.156 4.340 0.001 0.000 0.230 240 R C 2.183 178.691 176.300 0.346 0.000 1.111 240 R CA 1.415 57.595 56.100 0.133 0.000 0.976 240 R CB -0.311 29.942 30.300 -0.079 0.000 0.870 240 R HN 0.457 nan 8.270 nan 0.000 0.445 241 H N -0.210 119.112 119.070 0.419 0.000 2.372 241 H HA -0.133 4.424 4.556 0.001 0.000 0.301 241 H C 1.687 177.257 175.328 0.403 0.000 1.065 241 H CA 1.612 57.977 56.048 0.529 0.000 1.364 241 H CB -0.290 29.756 29.762 0.473 0.000 1.406 241 H HN 0.231 nan 8.280 nan 0.000 0.521 242 F N 1.202 121.399 119.950 0.410 0.000 2.069 242 F HA -0.218 4.309 4.527 0.001 0.000 0.298 242 F C 2.314 178.305 175.800 0.318 0.000 1.113 242 F CA 1.679 59.883 58.000 0.339 0.000 1.214 242 F CB -0.772 38.387 39.000 0.264 0.000 0.978 242 F HN -0.050 nan 8.300 nan 0.000 0.474 243 V N 1.061 121.175 119.914 0.335 0.000 2.237 243 V HA -0.314 3.806 4.120 0.001 0.000 0.245 243 V C 2.478 178.521 176.094 -0.085 0.000 1.046 243 V CA 2.344 64.752 62.300 0.181 0.000 1.007 243 V CB -0.722 31.277 31.823 0.293 0.000 0.638 243 V HN 0.395 nan 8.190 nan 0.000 0.445 244 I N 1.165 121.686 120.570 -0.082 0.000 2.127 244 I HA -0.258 3.913 4.170 0.001 0.000 0.241 244 I C 2.670 178.557 176.117 -0.384 0.000 1.075 244 I CA 2.023 63.142 61.300 -0.301 0.000 1.334 244 I CB -0.569 37.135 38.000 -0.493 0.000 1.040 244 I HN 0.488 nan 8.210 nan 0.000 0.405 245 S N 0.206 115.759 115.700 -0.245 0.000 2.469 245 S HA -0.148 4.323 4.470 0.001 0.000 0.238 245 S C 1.408 175.874 174.600 -0.223 0.000 0.998 245 S CA 1.605 59.722 58.200 -0.139 0.000 0.957 245 S CB -0.626 62.641 63.200 0.112 0.000 0.764 245 S HN 0.495 nan 8.310 nan 0.000 0.514 246 N N 0.192 118.646 118.700 -0.409 0.000 2.220 246 N HA 0.140 4.881 4.740 0.001 0.000 0.195 246 N C 1.483 176.492 175.510 -0.834 0.000 1.123 246 N CA 0.801 53.453 53.050 -0.663 0.000 0.874 246 N CB 0.661 38.527 38.487 -1.034 0.000 0.995 246 N HN 0.703 nan 8.380 nan 0.000 0.498 247 T N -3.644 110.522 114.554 -0.646 0.000 3.234 247 T HA 0.012 4.363 4.350 0.001 0.000 0.235 247 T C 1.967 176.458 174.700 -0.347 0.000 0.971 247 T CA 1.105 62.880 62.100 -0.541 0.000 1.292 247 T CB -0.661 67.958 68.868 -0.415 0.000 0.994 247 T HN 0.070 nan 8.240 nan 0.000 0.412 248 T N -1.188 113.185 114.554 -0.303 0.000 3.034 248 T HA 0.520 4.871 4.350 0.001 0.000 0.248 248 T C 1.327 175.887 174.700 -0.234 0.000 1.040 248 T CA 0.764 62.720 62.100 -0.240 0.000 1.107 248 T CB -0.537 68.200 68.868 -0.218 0.000 0.932 248 T HN 1.442 nan 8.240 nan 0.000 0.474 249 G N 0.451 109.065 108.800 -0.310 0.000 2.756 249 G HA2 -0.126 3.835 3.960 0.001 0.000 0.678 249 G HA3 -0.126 3.835 3.960 0.001 0.000 0.678 249 G C -0.372 174.332 174.900 -0.326 0.000 1.349 249 G CA -0.266 44.688 45.100 -0.243 0.000 0.847 249 G HN 0.335 nan 8.290 nan 0.000 0.548 250 Y N 0.667 120.913 120.300 -0.090 0.000 2.507 250 Y HA 0.261 4.812 4.550 0.001 0.000 0.254 250 Y C 2.626 178.505 175.900 -0.035 0.000 1.171 250 Y CA 0.836 58.893 58.100 -0.072 0.000 1.238 250 Y CB 0.619 39.021 38.460 -0.096 0.000 1.148 250 Y HN 0.650 nan 8.280 nan 0.000 0.525 251 S N -1.620 114.127 115.700 0.079 0.000 2.414 251 S HA -0.112 4.358 4.470 0.001 0.000 0.227 251 S C 0.728 175.351 174.600 0.039 0.000 1.022 251 S CA 0.330 58.567 58.200 0.062 0.000 0.958 251 S CB -0.145 63.074 63.200 0.031 0.000 0.797 251 S HN 0.304 nan 8.310 nan 0.000 0.493 252 D N 1.977 122.378 120.400 0.001 0.000 2.389 252 D HA 0.120 4.761 4.640 0.001 0.000 0.263 252 D C 1.075 177.383 176.300 0.013 0.000 1.255 252 D CA 0.014 54.009 54.000 -0.009 0.000 0.914 252 D CB 0.412 41.185 40.800 -0.045 0.000 1.116 252 D HN 0.170 nan 8.370 nan 0.000 0.502 253 R N 2.852 123.368 120.500 0.027 0.000 2.140 253 R HA -0.262 4.079 4.340 0.001 0.000 0.250 253 R C 1.937 178.254 176.300 0.028 0.000 1.150 253 R CA 2.028 58.152 56.100 0.041 0.000 0.966 253 R CB -0.122 30.203 30.300 0.041 0.000 0.869 253 R HN 0.544 nan 8.270 nan 0.000 0.445 254 A N 0.081 122.908 122.820 0.010 0.000 1.898 254 A HA -0.092 4.229 4.320 0.001 0.000 0.216 254 A C 2.314 179.898 177.584 -0.001 0.000 1.181 254 A CA 1.345 53.383 52.037 0.003 0.000 0.620 254 A CB -0.357 18.638 19.000 -0.008 0.000 0.819 254 A HN 0.138 nan 8.150 nan 0.000 0.442 255 V N -0.128 119.776 119.914 -0.016 0.000 2.270 255 V HA -0.214 3.907 4.120 0.001 0.000 0.245 255 V C 2.459 178.567 176.094 0.023 0.000 1.043 255 V CA 1.839 64.119 62.300 -0.034 0.000 1.014 255 V CB -0.935 30.826 31.823 -0.104 0.000 0.645 255 V HN 0.565 nan 8.190 nan 0.000 0.447 256 L N 0.931 122.186 121.223 0.054 0.000 1.990 256 L HA -0.233 4.108 4.340 0.001 0.000 0.213 256 L C 2.519 179.423 176.870 0.057 0.000 1.072 256 L CA 2.753 57.654 54.840 0.101 0.000 0.755 256 L CB -0.963 41.142 42.059 0.078 0.000 0.889 256 L HN 0.544 nan 8.230 nan 0.000 0.432 257 E N -0.120 120.099 120.200 0.031 0.000 2.058 257 E HA -0.297 4.053 4.350 0.001 0.000 0.194 257 E C 2.464 179.088 176.600 0.039 0.000 0.997 257 E CA 1.943 58.355 56.400 0.019 0.000 0.801 257 E CB -0.516 29.195 29.700 0.019 0.000 0.746 257 E HN 0.476 nan 8.360 nan 0.000 0.450 258 R N 0.021 120.547 120.500 0.044 0.000 2.103 258 R HA -0.196 4.145 4.340 0.001 0.000 0.242 258 R C 1.991 178.364 176.300 0.121 0.000 1.142 258 R CA 1.795 57.929 56.100 0.057 0.000 0.960 258 R CB -0.198 30.114 30.300 0.020 0.000 0.858 258 R HN 0.207 nan 8.270 nan 0.000 0.439 259 E N 0.193 120.485 120.200 0.154 0.000 2.017 259 E HA -0.134 4.216 4.350 0.001 0.000 0.193 259 E C 2.132 178.904 176.600 0.287 0.000 0.997 259 E CA 1.323 57.899 56.400 0.294 0.000 0.804 259 E CB -0.491 29.441 29.700 0.386 0.000 0.757 259 E HN 0.191 nan 8.360 nan 0.000 0.448 260 V N 1.489 121.483 119.914 0.134 0.000 2.392 260 V HA -0.274 3.847 4.120 0.001 0.000 0.249 260 V C 2.533 178.631 176.094 0.007 0.000 1.059 260 V CA 1.869 64.185 62.300 0.027 0.000 1.051 260 V CB -0.498 31.277 31.823 -0.080 0.000 0.658 260 V HN 0.196 nan 8.190 nan 0.000 0.455 261 Q N -0.469 119.356 119.800 0.041 0.000 1.993 261 Q HA -0.237 4.104 4.340 0.001 0.000 0.202 261 Q C 2.119 178.143 176.000 0.039 0.000 0.984 261 Q CA 2.303 58.118 55.803 0.020 0.000 0.837 261 Q CB -0.714 28.049 28.738 0.043 0.000 0.902 261 Q HN 0.733 nan 8.270 nan 0.000 0.423 262 Y N 0.245 120.550 120.300 0.008 0.000 2.165 262 Y HA -0.234 4.317 4.550 0.001 0.000 0.286 262 Y C 1.994 177.919 175.900 0.043 0.000 1.155 262 Y CA 2.292 60.405 58.100 0.022 0.000 1.164 262 Y CB -0.525 37.961 38.460 0.043 0.000 0.978 262 Y HN 0.155 nan 8.280 nan 0.000 0.513 263 T N 0.996 115.544 114.554 -0.010 0.000 2.857 263 T HA -0.098 4.253 4.350 0.001 0.000 0.266 263 T C 2.003 176.509 174.700 -0.322 0.000 1.048 263 T CA 1.414 63.437 62.100 -0.128 0.000 1.139 263 T CB -0.436 68.507 68.868 0.124 0.000 0.874 263 T HN 0.322 nan 8.240 nan 0.000 0.455 264 L N 0.462 121.521 121.223 -0.273 0.000 2.201 264 L HA -0.065 4.276 4.340 0.001 0.000 0.212 264 L C 2.672 179.340 176.870 -0.336 0.000 1.105 264 L CA 1.057 55.686 54.840 -0.352 0.000 0.775 264 L CB -0.322 41.579 42.059 -0.263 0.000 0.913 264 L HN 0.200 nan 8.230 nan 0.000 0.440 265 E N -0.267 119.763 120.200 -0.284 0.000 2.015 265 E HA -0.204 4.147 4.350 0.001 0.000 0.191 265 E C 2.138 178.562 176.600 -0.294 0.000 0.991 265 E CA 1.298 57.542 56.400 -0.260 0.000 0.802 265 E CB -0.074 29.496 29.700 -0.217 0.000 0.759 265 E HN 0.187 nan 8.360 nan 0.000 0.447 266 M N -0.121 119.255 119.600 -0.372 0.000 2.346 266 M HA -0.111 4.370 4.480 0.001 0.000 0.263 266 M C 2.103 178.249 176.300 -0.255 0.000 1.064 266 M CA 1.271 56.407 55.300 -0.274 0.000 1.083 266 M CB -0.746 31.726 32.600 -0.213 0.000 1.399 266 M HN 0.177 nan 8.290 nan 0.000 0.435 267 I N -0.154 120.184 120.570 -0.386 0.000 2.339 267 I HA -0.186 3.985 4.170 0.001 0.000 0.245 267 I C 0.972 176.920 176.117 -0.281 0.000 1.096 267 I CA 0.777 61.810 61.300 -0.444 0.000 1.408 267 I CB -0.120 37.385 38.000 -0.826 0.000 1.092 267 I HN 0.194 nan 8.210 nan 0.000 0.423 268 K N 1.683 121.854 120.400 -0.382 0.000 3.216 268 K HA 0.157 4.478 4.320 0.001 0.000 0.277 268 K C 0.532 176.966 176.600 -0.276 0.000 1.246 268 K CA 0.147 56.085 56.287 -0.582 0.000 1.227 268 K CB 0.422 32.518 32.500 -0.673 0.000 1.487 268 K HN 0.343 nan 8.250 nan 0.000 0.341 269 L N -1.118 120.048 121.223 -0.093 0.000 2.304 269 L HA 0.077 4.418 4.340 0.001 0.000 0.247 269 L C -0.685 176.222 176.870 0.062 0.000 1.110 269 L CA 0.376 55.214 54.840 -0.003 0.000 1.249 269 L CB 1.291 43.319 42.059 -0.051 0.000 2.495 269 L HN -0.061 nan 8.230 nan 0.000 0.543 270 V N 2.861 122.806 119.914 0.052 0.000 2.502 270 V HA 0.237 4.358 4.120 0.001 0.000 0.261 270 V C -1.537 174.648 176.094 0.152 0.000 0.996 270 V CA -0.571 61.795 62.300 0.111 0.000 1.095 270 V CB 0.656 32.531 31.823 0.086 0.000 1.325 270 V HN 0.133 nan 8.190 nan 0.000 0.574 271 P HA -0.211 nan 4.420 nan 0.000 0.218 271 P C 0.782 178.245 177.300 0.271 0.000 1.147 271 P CA 1.645 64.902 63.100 0.262 0.000 0.827 271 P CB 0.226 32.083 31.700 0.262 0.000 0.778 272 H N -2.261 117.000 119.070 0.318 0.000 2.529 272 H HA 0.144 4.701 4.556 0.001 0.000 0.277 272 H C 0.634 176.116 175.328 0.256 0.000 1.004 272 H CA -0.317 55.964 56.048 0.388 0.000 1.167 272 H CB -0.450 29.478 29.762 0.276 0.000 1.445 272 H HN 0.052 nan 8.280 nan 0.000 0.554 273 N N 1.348 120.174 118.700 0.210 0.000 2.401 273 N HA -0.064 4.677 4.740 0.001 0.000 0.255 273 N C 1.079 176.533 175.510 -0.093 0.000 1.110 273 N CA 0.152 53.239 53.050 0.062 0.000 0.949 273 N CB 0.775 39.293 38.487 0.052 0.000 1.110 273 N HN 0.356 nan 8.380 nan 0.000 0.490 274 E N 2.274 122.324 120.200 -0.251 0.000 2.150 274 E HA -0.146 4.205 4.350 0.001 0.000 0.193 274 E C 0.916 177.357 176.600 -0.264 0.000 0.985 274 E CA 0.832 56.965 56.400 -0.446 0.000 0.814 274 E CB 0.212 29.675 29.700 -0.394 0.000 0.752 274 E HN 0.678 nan 8.360 nan 0.000 0.466 275 S N 0.608 116.146 115.700 -0.270 0.000 2.359 275 S HA -0.224 4.247 4.470 0.001 0.000 0.224 275 S C 2.085 176.185 174.600 -0.835 0.000 1.035 275 S CA 1.188 59.121 58.200 -0.445 0.000 1.018 275 S CB -0.361 62.607 63.200 -0.387 0.000 0.876 275 S HN 0.496 nan 8.310 nan 0.000 0.448 276 A N 0.254 122.473 122.820 -1.002 0.000 1.940 276 A HA -0.147 4.173 4.320 0.001 0.000 0.219 276 A C 1.854 179.041 177.584 -0.662 0.000 1.176 276 A CA 1.397 52.731 52.037 -1.173 0.000 0.631 276 A CB -0.984 17.532 19.000 -0.806 0.000 0.814 276 A HN 0.689 nan 8.150 nan 0.000 0.446 277 W N 0.287 121.354 121.300 -0.388 0.000 2.379 277 W HA -0.099 4.562 4.660 0.001 0.000 0.307 277 W C 1.999 178.471 176.519 -0.078 0.000 1.200 277 W CA 1.068 58.303 57.345 -0.182 0.000 1.297 277 W CB -0.187 29.153 29.460 -0.201 0.000 1.140 277 W HN 0.325 nan 8.180 nan 0.000 0.507 278 N N -1.043 117.698 118.700 0.068 0.000 2.396 278 N HA -0.184 4.557 4.740 0.001 0.000 0.180 278 N C 1.190 176.701 175.510 0.002 0.000 1.028 278 N CA 1.132 54.199 53.050 0.029 0.000 0.893 278 N CB -0.869 37.600 38.487 -0.030 0.000 0.967 278 N HN 0.254 nan 8.380 nan 0.000 0.440 279 Y N 1.221 121.397 120.300 -0.206 0.000 2.153 279 Y HA -0.012 4.539 4.550 0.001 0.000 0.289 279 Y C 2.216 178.076 175.900 -0.067 0.000 1.119 279 Y CA 0.802 58.816 58.100 -0.143 0.000 1.116 279 Y CB -0.582 37.698 38.460 -0.300 0.000 1.004 279 Y HN -0.033 nan 8.280 nan 0.000 0.501 280 L N 1.295 122.486 121.223 -0.053 0.000 2.043 280 L HA -0.219 4.122 4.340 0.001 0.000 0.212 280 L C 2.397 179.306 176.870 0.065 0.000 1.075 280 L CA 2.485 57.291 54.840 -0.058 0.000 0.752 280 L CB -0.779 41.206 42.059 -0.123 0.000 0.891 280 L HN 0.313 nan 8.230 nan 0.000 0.432 281 K N -0.912 119.620 120.400 0.220 0.000 2.057 281 K HA -0.072 4.248 4.320 0.001 0.000 0.206 281 K C 2.026 178.590 176.600 -0.061 0.000 1.050 281 K CA 1.288 57.652 56.287 0.128 0.000 0.935 281 K CB -0.637 31.875 32.500 0.022 0.000 0.715 281 K HN 0.431 nan 8.250 nan 0.000 0.439 282 G N 2.029 110.760 108.800 -0.115 0.000 2.418 282 G HA2 -0.230 3.731 3.960 0.001 0.000 0.217 282 G HA3 -0.230 3.731 3.960 0.001 0.000 0.217 282 G C 1.530 176.282 174.900 -0.247 0.000 1.158 282 G CA 1.152 46.151 45.100 -0.167 0.000 0.771 282 G HN 0.544 nan 8.290 nan 0.000 0.545 283 I N -2.304 118.005 120.570 -0.435 0.000 2.761 283 I HA 0.191 4.362 4.170 0.001 0.000 0.261 283 I C 2.177 178.109 176.117 -0.308 0.000 1.198 283 I CA 0.825 61.770 61.300 -0.592 0.000 1.482 283 I CB -0.094 37.366 38.000 -0.901 0.000 1.100 283 I HN 0.098 nan 8.210 nan 0.000 0.445 284 L N 0.929 122.051 121.223 -0.169 0.000 2.362 284 L HA 0.027 4.368 4.340 0.001 0.000 0.204 284 L C 2.734 179.637 176.870 0.055 0.000 1.060 284 L CA 0.670 55.481 54.840 -0.048 0.000 0.827 284 L CB -0.573 41.460 42.059 -0.043 0.000 1.027 284 L HN 0.301 nan 8.230 nan 0.000 0.474 285 Q N 0.299 120.096 119.800 -0.005 0.000 2.449 285 Q HA -0.237 4.104 4.340 0.001 0.000 0.214 285 Q C 0.085 176.088 176.000 0.006 0.000 0.986 285 Q CA 1.488 57.285 55.803 -0.011 0.000 0.893 285 Q CB -0.430 28.265 28.738 -0.072 0.000 0.940 285 Q HN 0.291 nan 8.270 nan 0.000 0.477 286 D N 0.066 120.469 120.400 0.005 0.000 2.973 286 D HA 0.198 4.839 4.640 0.001 0.000 0.263 286 D C 0.026 176.357 176.300 0.051 0.000 1.266 286 D CA -0.246 53.764 54.000 0.016 0.000 0.975 286 D CB 0.230 41.030 40.800 -0.001 0.000 1.032 286 D HN 0.155 nan 8.370 nan 0.000 0.510 287 R N 1.086 121.628 120.500 0.070 0.000 2.203 287 R HA 0.077 4.418 4.340 0.001 0.000 0.048 287 R C -0.398 175.932 176.300 0.051 0.000 0.590 287 R CA 0.696 56.843 56.100 0.078 0.000 1.582 287 R CB -0.423 29.966 30.300 0.149 0.000 0.920 287 R HN 0.342 nan 8.270 nan 0.000 0.539 288 G N 2.451 111.299 108.800 0.080 0.000 3.434 288 G HA2 -0.131 3.830 3.960 0.001 0.000 0.686 288 G HA3 -0.131 3.830 3.960 0.001 0.000 0.686 288 G C 0.093 175.073 174.900 0.134 0.000 1.099 288 G CA -0.186 44.945 45.100 0.052 0.000 0.931 288 G HN -0.005 nan 8.290 nan 0.000 0.520 289 L N 2.544 123.862 121.223 0.158 0.000 2.131 289 L HA 0.007 4.348 4.340 0.001 0.000 0.210 289 L C 3.061 180.066 176.870 0.225 0.000 1.092 289 L CA 2.806 57.809 54.840 0.272 0.000 0.759 289 L CB -0.857 41.297 42.059 0.157 0.000 0.903 289 L HN 1.204 nan 8.230 nan 0.000 0.435 290 S N -1.386 114.370 115.700 0.093 0.000 2.603 290 S HA -0.082 4.388 4.470 0.001 0.000 0.229 290 S C 1.766 176.337 174.600 -0.048 0.000 0.972 290 S CA 0.241 58.471 58.200 0.050 0.000 0.935 290 S CB -0.372 62.853 63.200 0.042 0.000 0.769 290 S HN 0.421 nan 8.310 nan 0.000 0.536 291 R N -0.109 120.266 120.500 -0.209 0.000 2.334 291 R HA 0.207 4.548 4.340 0.001 0.000 0.220 291 R C -0.743 175.154 176.300 -0.672 0.000 0.917 291 R CA 0.182 56.018 56.100 -0.439 0.000 1.073 291 R CB 0.023 29.989 30.300 -0.557 0.000 1.056 291 R HN 0.545 nan 8.270 nan 0.000 0.506 292 Y N 0.603 120.931 120.300 0.045 0.000 2.805 292 Y HA 0.222 4.773 4.550 0.001 0.000 0.339 292 Y C -1.546 174.383 175.900 0.048 0.000 1.012 292 Y CA -2.364 55.763 58.100 0.045 0.000 1.262 292 Y CB 1.243 39.735 38.460 0.054 0.000 1.100 292 Y HN -0.048 nan 8.280 nan 0.000 0.559 293 P HA -0.197 nan 4.420 nan 0.000 0.214 293 P C 0.382 177.744 177.300 0.102 0.000 1.163 293 P CA 1.727 64.884 63.100 0.095 0.000 0.883 293 P CB 0.488 32.225 31.700 0.061 0.000 0.788 294 N N -0.339 118.423 118.700 0.103 0.000 2.205 294 N HA -0.144 4.597 4.740 0.001 0.000 0.186 294 N C 1.809 177.359 175.510 0.067 0.000 1.015 294 N CA 0.512 53.606 53.050 0.075 0.000 0.862 294 N CB -0.904 37.622 38.487 0.065 0.000 0.986 294 N HN 0.009 nan 8.380 nan 0.000 0.429 295 L N 0.799 122.081 121.223 0.099 0.000 1.957 295 L HA -0.205 4.136 4.340 0.001 0.000 0.228 295 L C 2.039 178.939 176.870 0.050 0.000 1.086 295 L CA 1.517 56.400 54.840 0.072 0.000 0.796 295 L CB -1.112 41.043 42.059 0.160 0.000 0.900 295 L HN 0.216 nan 8.230 nan 0.000 0.439 296 L N -0.012 121.260 121.223 0.082 0.000 2.103 296 L HA -0.313 4.028 4.340 0.001 0.000 0.215 296 L C 2.236 179.134 176.870 0.047 0.000 1.080 296 L CA 1.978 56.853 54.840 0.058 0.000 0.764 296 L CB -1.063 41.049 42.059 0.089 0.000 0.890 296 L HN 0.477 nan 8.230 nan 0.000 0.435 297 N N -0.473 118.256 118.700 0.050 0.000 2.047 297 N HA -0.174 4.567 4.740 0.001 0.000 0.193 297 N C 1.688 177.212 175.510 0.023 0.000 1.055 297 N CA 1.757 54.831 53.050 0.041 0.000 0.847 297 N CB -0.611 37.900 38.487 0.040 0.000 1.038 297 N HN 0.507 nan 8.380 nan 0.000 0.427 298 Q N 0.887 120.692 119.800 0.007 0.000 2.156 298 Q HA -0.153 4.187 4.340 0.001 0.000 0.211 298 Q C 2.268 178.259 176.000 -0.015 0.000 0.995 298 Q CA 1.110 56.905 55.803 -0.013 0.000 0.877 298 Q CB -0.700 28.012 28.738 -0.043 0.000 0.920 298 Q HN 0.446 nan 8.270 nan 0.000 0.416 299 L N -0.130 121.079 121.223 -0.024 0.000 2.093 299 L HA -0.148 4.193 4.340 0.001 0.000 0.208 299 L C 2.331 179.221 176.870 0.033 0.000 1.085 299 L CA 0.505 55.343 54.840 -0.003 0.000 0.755 299 L CB -0.427 41.612 42.059 -0.033 0.000 0.904 299 L HN 0.195 nan 8.230 nan 0.000 0.435 300 L N 0.028 121.269 121.223 0.029 0.000 2.201 300 L HA -0.184 4.157 4.340 0.001 0.000 0.212 300 L C 1.992 178.889 176.870 0.044 0.000 1.105 300 L CA 1.619 56.483 54.840 0.040 0.000 0.775 300 L CB -0.820 41.269 42.059 0.051 0.000 0.913 300 L HN 0.199 nan 8.230 nan 0.000 0.440 301 D N -0.888 119.537 120.400 0.042 0.000 2.178 301 D HA -0.112 4.529 4.640 0.001 0.000 0.202 301 D C 2.143 178.488 176.300 0.075 0.000 0.974 301 D CA 0.936 54.965 54.000 0.048 0.000 0.841 301 D CB -0.014 40.810 40.800 0.040 0.000 0.953 301 D HN 0.293 nan 8.370 nan 0.000 0.478 302 L N 0.762 122.043 121.223 0.095 0.000 2.610 302 L HA -0.046 4.295 4.340 0.001 0.000 0.232 302 L C 2.198 179.137 176.870 0.115 0.000 1.149 302 L CA 0.206 55.146 54.840 0.167 0.000 0.872 302 L CB -0.227 41.945 42.059 0.189 0.000 0.992 302 L HN -0.039 nan 8.230 nan 0.000 0.447 303 Q N 0.927 120.766 119.800 0.065 0.000 2.096 303 Q HA -0.186 4.155 4.340 0.001 0.000 0.208 303 Q C -0.263 175.748 176.000 0.018 0.000 0.993 303 Q CA 2.055 57.877 55.803 0.033 0.000 0.862 303 Q CB -0.983 27.768 28.738 0.023 0.000 0.915 303 Q HN 0.487 nan 8.270 nan 0.000 0.416 304 P HA 0.182 nan 4.420 nan 0.000 0.260 304 P C 0.841 178.114 177.300 -0.045 0.000 1.222 304 P CA 0.539 63.634 63.100 -0.009 0.000 0.843 304 P CB 0.584 32.280 31.700 -0.007 0.000 1.159 305 S N -1.086 114.575 115.700 -0.065 0.000 2.486 305 S HA 0.081 4.552 4.470 0.001 0.000 0.220 305 S C 0.720 174.956 174.600 -0.606 0.000 1.011 305 S CA 0.368 58.409 58.200 -0.265 0.000 0.921 305 S CB -0.300 62.789 63.200 -0.185 0.000 0.785 305 S HN 0.314 nan 8.310 nan 0.000 0.517 306 H N -0.138 118.960 119.070 0.047 0.000 3.237 306 H HA 0.294 4.851 4.556 0.001 0.000 0.224 306 H C -0.726 174.632 175.328 0.049 0.000 1.370 306 H CA -0.239 55.847 56.048 0.064 0.000 1.112 306 H CB 0.093 29.896 29.762 0.069 0.000 2.482 306 H HN 0.079 nan 8.280 nan 0.000 0.561 307 S N 1.830 117.572 115.700 0.070 0.000 2.565 307 S HA 0.513 4.984 4.470 0.001 0.000 0.274 307 S C 0.276 174.805 174.600 -0.118 0.000 1.309 307 S CA -0.216 57.979 58.200 -0.007 0.000 1.043 307 S CB 0.647 63.842 63.200 -0.010 0.000 0.939 307 S HN 0.598 nan 8.310 nan 0.000 0.504 308 S N 3.702 119.254 115.700 -0.246 0.000 2.615 308 S HA 0.537 5.008 4.470 0.001 0.000 0.269 308 S C -2.768 171.577 174.600 -0.425 0.000 1.161 308 S CA -1.083 56.878 58.200 -0.398 0.000 0.817 308 S CB 1.449 64.190 63.200 -0.764 0.000 1.131 308 S HN 0.459 nan 8.310 nan 0.000 0.467 309 P HA 0.005 nan 4.420 nan 0.000 0.239 309 P C 0.367 177.355 177.300 -0.520 0.000 1.184 309 P CA 0.823 63.644 63.100 -0.464 0.000 0.760 309 P CB -0.449 31.020 31.700 -0.385 0.000 0.884 310 Y N -0.937 119.106 120.300 -0.428 0.000 2.365 310 Y HA -0.025 4.526 4.550 0.001 0.000 0.293 310 Y C 2.460 177.762 175.900 -0.995 0.000 1.119 310 Y CA -0.209 57.436 58.100 -0.758 0.000 1.203 310 Y CB -0.718 36.950 38.460 -1.321 0.000 1.026 310 Y HN -0.126 nan 8.280 nan 0.000 0.549 311 L N 0.625 121.410 121.223 -0.729 0.000 2.027 311 L HA -0.159 4.182 4.340 0.001 0.000 0.206 311 L C 2.013 178.741 176.870 -0.236 0.000 1.074 311 L CA 1.651 56.197 54.840 -0.490 0.000 0.745 311 L CB -0.706 41.238 42.059 -0.192 0.000 0.898 311 L HN 0.194 nan 8.230 nan 0.000 0.433 312 I N -0.453 119.980 120.570 -0.229 0.000 2.208 312 I HA -0.302 3.869 4.170 0.001 0.000 0.245 312 I C 2.522 178.540 176.117 -0.165 0.000 1.097 312 I CA 1.257 62.445 61.300 -0.188 0.000 1.363 312 I CB -0.739 37.114 38.000 -0.245 0.000 1.051 312 I HN 0.340 nan 8.210 nan 0.000 0.413 313 A N 0.234 122.974 122.820 -0.133 0.000 1.968 313 A HA -0.185 4.136 4.320 0.001 0.000 0.217 313 A C 2.227 179.872 177.584 0.102 0.000 1.169 313 A CA 1.080 53.154 52.037 0.063 0.000 0.638 313 A CB -0.823 18.347 19.000 0.284 0.000 0.812 313 A HN 0.421 nan 8.150 nan 0.000 0.446 314 F N 0.421 120.310 119.950 -0.100 0.000 2.146 314 F HA -0.076 4.451 4.527 0.001 0.000 0.298 314 F C 1.966 177.718 175.800 -0.080 0.000 1.096 314 F CA 1.418 59.402 58.000 -0.027 0.000 1.275 314 F CB -0.063 38.961 39.000 0.040 0.000 1.008 314 F HN 0.124 nan 8.300 nan 0.000 0.480 315 L N -0.676 120.606 121.223 0.099 0.000 2.046 315 L HA -0.237 4.103 4.340 0.001 0.000 0.208 315 L C 2.260 178.928 176.870 -0.336 0.000 1.077 315 L CA 0.948 55.656 54.840 -0.220 0.000 0.747 315 L CB -0.991 40.904 42.059 -0.273 0.000 0.896 315 L HN -0.024 nan 8.230 nan 0.000 0.432 316 V N -0.330 119.529 119.914 -0.092 0.000 2.568 316 V HA -0.271 3.850 4.120 0.001 0.000 0.253 316 V C 1.949 178.078 176.094 0.059 0.000 1.072 316 V CA 1.691 64.022 62.300 0.051 0.000 1.084 316 V CB -0.596 31.276 31.823 0.081 0.000 0.676 316 V HN 0.445 nan 8.190 nan 0.000 0.469 317 D N -0.272 120.116 120.400 -0.019 0.000 2.213 317 D HA 0.028 4.669 4.640 0.001 0.000 0.205 317 D C 2.120 178.376 176.300 -0.073 0.000 0.961 317 D CA 0.872 54.830 54.000 -0.071 0.000 0.853 317 D CB 0.114 40.768 40.800 -0.244 0.000 0.967 317 D HN 0.378 nan 8.370 nan 0.000 0.496 318 I N 0.226 120.743 120.570 -0.087 0.000 2.133 318 I HA -0.280 3.891 4.170 0.001 0.000 0.238 318 I C 2.252 178.406 176.117 0.062 0.000 1.074 318 I CA 0.955 62.246 61.300 -0.015 0.000 1.342 318 I CB -0.493 37.489 38.000 -0.031 0.000 1.053 318 I HN 0.031 nan 8.210 nan 0.000 0.404 319 Y N 1.230 121.566 120.300 0.060 0.000 2.132 319 Y HA -0.360 4.191 4.550 0.001 0.000 0.280 319 Y C 2.651 178.565 175.900 0.022 0.000 1.193 319 Y CA 1.264 59.386 58.100 0.036 0.000 1.157 319 Y CB -0.445 38.031 38.460 0.026 0.000 0.966 319 Y HN 0.272 nan 8.280 nan 0.000 0.511 320 E N -0.147 120.157 120.200 0.173 0.000 2.097 320 E HA -0.266 4.085 4.350 0.001 0.000 0.196 320 E C 1.599 178.240 176.600 0.069 0.000 1.000 320 E CA 1.641 58.098 56.400 0.095 0.000 0.804 320 E CB -0.174 29.565 29.700 0.066 0.000 0.740 320 E HN 0.387 nan 8.360 nan 0.000 0.454 321 D N -0.413 120.026 120.400 0.065 0.000 2.277 321 D HA -0.020 4.621 4.640 0.001 0.000 0.208 321 D C 1.560 177.894 176.300 0.057 0.000 0.962 321 D CA 0.663 54.692 54.000 0.048 0.000 0.865 321 D CB 0.187 41.010 40.800 0.038 0.000 0.939 321 D HN 0.085 nan 8.370 nan 0.000 0.510 322 M N -0.558 119.096 119.600 0.090 0.000 2.595 322 M HA 0.007 4.488 4.480 0.001 0.000 0.248 322 M C 0.796 177.132 176.300 0.058 0.000 1.119 322 M CA 0.214 55.565 55.300 0.085 0.000 1.079 322 M CB 0.465 33.147 32.600 0.137 0.000 1.472 322 M HN 0.081 nan 8.290 nan 0.000 0.501 323 L N -0.200 121.056 121.223 0.055 0.000 2.286 323 L HA 0.065 4.406 4.340 0.001 0.000 0.203 323 L C 2.049 178.929 176.870 0.018 0.000 1.068 323 L CA 1.471 56.329 54.840 0.030 0.000 0.811 323 L CB -0.618 41.457 42.059 0.028 0.000 0.989 323 L HN 0.172 nan 8.230 nan 0.000 0.467 324 E N -0.076 120.137 120.200 0.021 0.000 2.097 324 E HA -0.225 4.126 4.350 0.001 0.000 0.196 324 E C 1.317 177.922 176.600 0.008 0.000 1.000 324 E CA 1.540 57.947 56.400 0.012 0.000 0.804 324 E CB -0.208 29.500 29.700 0.013 0.000 0.740 324 E HN 0.572 nan 8.360 nan 0.000 0.454 325 N N 0.318 119.025 118.700 0.011 0.000 2.398 325 N HA -0.030 4.710 4.740 0.001 0.000 0.188 325 N C -0.769 174.744 175.510 0.005 0.000 1.122 325 N CA -0.257 52.796 53.050 0.005 0.000 0.866 325 N CB 0.371 38.859 38.487 0.003 0.000 0.970 325 N HN -0.056 nan 8.380 nan 0.000 0.462 326 Q N 0.014 119.818 119.800 0.007 0.000 3.135 326 Q HA -0.172 4.169 4.340 0.001 0.000 0.048 326 Q C -1.398 174.606 176.000 0.005 0.000 1.656 326 Q CA 0.407 56.212 55.803 0.003 0.000 0.292 326 Q CB -1.132 27.605 28.738 -0.001 0.000 0.586 326 Q HN 0.417 nan 8.270 nan 0.000 0.322 327 C N 3.225 122.529 119.300 0.005 0.000 2.985 327 C HA 0.605 5.066 4.460 0.001 0.000 0.314 327 C C -0.462 174.528 174.990 -0.001 0.000 1.215 327 C CA -0.782 58.240 59.018 0.007 0.000 1.414 327 C CB 1.767 29.519 27.740 0.020 0.000 1.842 327 C HN 0.859 nan 8.230 nan 0.000 0.477 328 D N 2.681 123.081 120.400 -0.001 0.000 2.419 328 D HA 0.142 4.783 4.640 0.001 0.000 0.236 328 D C 0.769 177.062 176.300 -0.011 0.000 1.165 328 D CA 1.463 55.459 54.000 -0.006 0.000 0.882 328 D CB 0.450 41.248 40.800 -0.003 0.000 1.201 328 D HN 0.754 nan 8.370 nan 0.000 0.443 329 N N 1.181 119.870 118.700 -0.019 0.000 2.948 329 N HA -0.277 4.464 4.740 0.001 0.000 0.239 329 N C 1.139 176.622 175.510 -0.045 0.000 0.954 329 N CA 1.105 54.137 53.050 -0.030 0.000 0.941 329 N CB -1.096 37.374 38.487 -0.027 0.000 1.101 329 N HN 0.635 nan 8.380 nan 0.000 0.579 330 K N 1.190 121.568 120.400 -0.036 0.000 2.173 330 K HA -0.212 4.109 4.320 0.001 0.000 0.207 330 K C 1.642 178.206 176.600 -0.060 0.000 1.046 330 K CA 2.065 58.326 56.287 -0.043 0.000 0.929 330 K CB -0.116 32.368 32.500 -0.026 0.000 0.720 330 K HN 0.152 nan 8.250 nan 0.000 0.453 331 E N 1.337 121.505 120.200 -0.053 0.000 2.051 331 E HA -0.202 4.148 4.350 0.001 0.000 0.192 331 E C 1.659 178.213 176.600 -0.076 0.000 0.991 331 E CA 1.840 58.206 56.400 -0.056 0.000 0.799 331 E CB -0.559 29.115 29.700 -0.043 0.000 0.748 331 E HN 0.531 nan 8.360 nan 0.000 0.449 332 D N -0.529 119.821 120.400 -0.082 0.000 2.117 332 D HA -0.083 4.558 4.640 0.001 0.000 0.198 332 D C 2.053 178.250 176.300 -0.172 0.000 0.982 332 D CA 1.168 55.106 54.000 -0.104 0.000 0.828 332 D CB -0.192 40.556 40.800 -0.086 0.000 0.967 332 D HN 0.271 nan 8.370 nan 0.000 0.464 333 I N 0.010 120.462 120.570 -0.198 0.000 2.118 333 I HA -0.265 3.906 4.170 0.001 0.000 0.241 333 I C 2.317 178.234 176.117 -0.333 0.000 1.070 333 I CA 0.734 61.825 61.300 -0.348 0.000 1.327 333 I CB -0.278 37.585 38.000 -0.229 0.000 1.034 333 I HN 0.174 nan 8.210 nan 0.000 0.405 334 L N 1.065 122.182 121.223 -0.176 0.000 2.131 334 L HA -0.211 4.129 4.340 0.001 0.000 0.210 334 L C 2.081 178.880 176.870 -0.119 0.000 1.092 334 L CA 1.868 56.636 54.840 -0.120 0.000 0.759 334 L CB -0.872 41.142 42.059 -0.075 0.000 0.903 334 L HN 0.244 nan 8.230 nan 0.000 0.435 335 N N -0.126 118.498 118.700 -0.126 0.000 2.135 335 N HA -0.181 4.559 4.740 0.001 0.000 0.186 335 N C 1.818 177.258 175.510 -0.116 0.000 1.027 335 N CA 1.228 54.218 53.050 -0.101 0.000 0.849 335 N CB -0.322 38.114 38.487 -0.086 0.000 1.002 335 N HN 0.234 nan 8.380 nan 0.000 0.425 336 K N 1.723 122.015 120.400 -0.180 0.000 2.032 336 K HA 0.024 4.345 4.320 0.001 0.000 0.209 336 K C 1.782 178.316 176.600 -0.109 0.000 1.048 336 K CA 1.563 57.743 56.287 -0.178 0.000 0.927 336 K CB -0.773 31.529 32.500 -0.330 0.000 0.712 336 K HN 0.104 nan 8.250 nan 0.000 0.441 337 A N 0.459 123.184 122.820 -0.159 0.000 1.933 337 A HA -0.070 4.250 4.320 0.001 0.000 0.218 337 A C 2.262 179.853 177.584 0.011 0.000 1.175 337 A CA 1.653 53.724 52.037 0.057 0.000 0.628 337 A CB -0.624 18.427 19.000 0.086 0.000 0.814 337 A HN 0.336 nan 8.150 nan 0.000 0.444 338 L N -0.762 120.440 121.223 -0.035 0.000 2.217 338 L HA -0.101 4.240 4.340 0.001 0.000 0.211 338 L C 2.597 179.438 176.870 -0.049 0.000 1.107 338 L CA 1.299 56.116 54.840 -0.037 0.000 0.783 338 L CB -0.329 41.704 42.059 -0.043 0.000 0.919 338 L HN 0.567 nan 8.230 nan 0.000 0.442 339 E N 0.994 121.162 120.200 -0.052 0.000 2.072 339 E HA -0.179 4.172 4.350 0.001 0.000 0.190 339 E C 2.277 178.831 176.600 -0.077 0.000 0.982 339 E CA 0.981 57.348 56.400 -0.056 0.000 0.803 339 E CB 0.048 29.719 29.700 -0.049 0.000 0.755 339 E HN 0.500 nan 8.360 nan 0.000 0.453 340 L N 0.448 121.627 121.223 -0.072 0.000 2.083 340 L HA -0.202 4.139 4.340 0.001 0.000 0.209 340 L C 2.854 179.577 176.870 -0.246 0.000 1.083 340 L CA 0.941 55.704 54.840 -0.129 0.000 0.752 340 L CB -0.460 41.560 42.059 -0.066 0.000 0.899 340 L HN 0.316 nan 8.230 nan 0.000 0.433 341 C N -0.362 118.825 119.300 -0.188 0.000 2.422 341 C HA -0.108 4.353 4.460 0.001 0.000 0.279 341 C C 2.726 177.617 174.990 -0.165 0.000 1.305 341 C CA 0.528 59.419 59.018 -0.211 0.000 1.757 341 C CB -0.601 27.120 27.740 -0.031 0.000 1.962 341 C HN 0.468 nan 8.230 nan 0.000 0.499 342 E N 0.578 120.711 120.200 -0.112 0.000 2.170 342 E HA 0.046 4.396 4.350 0.001 0.000 0.191 342 E C 1.963 178.504 176.600 -0.100 0.000 0.981 342 E CA 0.750 57.107 56.400 -0.073 0.000 0.830 342 E CB -0.276 29.395 29.700 -0.049 0.000 0.775 342 E HN 0.610 nan 8.360 nan 0.000 0.470 343 I N 0.441 120.927 120.570 -0.140 0.000 2.163 343 I HA -0.264 3.906 4.170 0.001 0.000 0.240 343 I C 2.322 178.324 176.117 -0.192 0.000 1.081 343 I CA 0.835 62.051 61.300 -0.141 0.000 1.353 343 I CB -0.269 37.644 38.000 -0.145 0.000 1.054 343 I HN 0.053 nan 8.210 nan 0.000 0.407 344 L N 0.554 121.568 121.223 -0.348 0.000 2.017 344 L HA -0.221 4.120 4.340 0.001 0.000 0.208 344 L C 2.843 179.563 176.870 -0.251 0.000 1.073 344 L CA 1.520 56.062 54.840 -0.497 0.000 0.745 344 L CB -0.739 40.563 42.059 -1.262 0.000 0.894 344 L HN 0.257 nan 8.230 nan 0.000 0.432 345 A N -0.193 122.533 122.820 -0.156 0.000 1.930 345 A HA -0.186 4.134 4.320 0.001 0.000 0.217 345 A C 2.295 179.912 177.584 0.054 0.000 1.175 345 A CA 1.690 53.780 52.037 0.089 0.000 0.627 345 A CB -0.201 18.878 19.000 0.133 0.000 0.815 345 A HN 0.356 nan 8.150 nan 0.000 0.443 346 K N -1.692 118.706 120.400 -0.003 0.000 2.244 346 K HA 0.083 4.404 4.320 0.001 0.000 0.200 346 K C 1.976 178.570 176.600 -0.011 0.000 1.052 346 K CA 1.096 57.383 56.287 -0.001 0.000 0.980 346 K CB 0.255 32.747 32.500 -0.012 0.000 0.838 346 K HN 0.652 nan 8.250 nan 0.000 0.481 347 E N 0.442 120.621 120.200 -0.035 0.000 2.756 347 E HA -0.003 4.348 4.350 0.001 0.000 0.192 347 E C 1.606 178.179 176.600 -0.045 0.000 1.022 347 E CA 0.115 56.493 56.400 -0.036 0.000 1.224 347 E CB 0.324 29.998 29.700 -0.044 0.000 1.252 347 E HN -0.163 nan 8.360 nan 0.000 0.494 348 K N 0.601 120.952 120.400 -0.082 0.000 2.147 348 K HA -0.099 4.222 4.320 0.001 0.000 0.205 348 K C -0.235 176.319 176.600 -0.078 0.000 1.049 348 K CA 1.624 57.851 56.287 -0.101 0.000 0.936 348 K CB 0.213 32.616 32.500 -0.162 0.000 0.722 348 K HN 0.068 nan 8.250 nan 0.000 0.446 349 D N -1.614 118.766 120.400 -0.034 0.000 3.449 349 D HA -0.003 4.638 4.640 0.001 0.000 0.262 349 D C 0.154 176.557 176.300 0.172 0.000 1.343 349 D CA 0.084 54.126 54.000 0.070 0.000 0.787 349 D CB -0.070 40.816 40.800 0.143 0.000 1.412 349 D HN 0.060 nan 8.370 nan 0.000 0.652 350 T N -1.191 113.426 114.554 0.104 0.000 3.098 350 T HA -0.116 4.235 4.350 0.001 0.000 0.266 350 T C 1.859 176.627 174.700 0.114 0.000 1.145 350 T CA 0.489 62.659 62.100 0.116 0.000 1.092 350 T CB -0.254 68.653 68.868 0.065 0.000 0.908 350 T HN 0.288 nan 8.240 nan 0.000 0.526 351 I N 2.397 123.027 120.570 0.100 0.000 2.361 351 I HA 0.003 4.174 4.170 0.001 0.000 0.251 351 I C 1.432 177.592 176.117 0.071 0.000 1.133 351 I CA 0.790 62.130 61.300 0.067 0.000 1.413 351 I CB -0.168 37.859 38.000 0.046 0.000 1.073 351 I HN 0.364 nan 8.210 nan 0.000 0.424 352 R N 1.105 121.674 120.500 0.116 0.000 3.301 352 R HA 0.213 4.554 4.340 0.001 0.000 0.286 352 R C 0.753 177.182 176.300 0.215 0.000 1.386 352 R CA -0.289 55.857 56.100 0.078 0.000 1.607 352 R CB -0.339 29.905 30.300 -0.093 0.000 1.305 352 R HN 0.344 nan 8.270 nan 0.000 0.637 353 K N -0.030 120.488 120.400 0.196 0.000 2.305 353 K HA 0.032 4.353 4.320 0.001 0.000 0.199 353 K C 0.797 177.506 176.600 0.181 0.000 1.047 353 K CA 0.244 56.665 56.287 0.225 0.000 0.976 353 K CB 0.317 32.903 32.500 0.142 0.000 0.765 353 K HN 0.087 nan 8.250 nan 0.000 0.474 354 E N 0.846 121.121 120.200 0.126 0.000 2.107 354 E HA -0.155 4.195 4.350 0.001 0.000 0.191 354 E C 1.767 178.438 176.600 0.118 0.000 0.982 354 E CA 1.020 57.479 56.400 0.098 0.000 0.809 354 E CB -0.276 29.456 29.700 0.054 0.000 0.756 354 E HN 0.475 nan 8.360 nan 0.000 0.459 355 Y N -0.701 119.569 120.300 -0.050 0.000 2.206 355 Y HA -0.139 4.412 4.550 0.001 0.000 0.292 355 Y C 2.100 178.001 175.900 0.003 0.000 1.123 355 Y CA 1.424 59.442 58.100 -0.137 0.000 1.142 355 Y CB -0.634 37.591 38.460 -0.392 0.000 1.006 355 Y HN -0.009 nan 8.280 nan 0.000 0.518 356 W N 0.811 122.150 121.300 0.065 0.000 2.374 356 W HA -0.136 4.525 4.660 0.001 0.000 0.288 356 W C 2.374 178.855 176.519 -0.065 0.000 1.218 356 W CA 0.845 58.172 57.345 -0.030 0.000 1.245 356 W CB -0.000 29.503 29.460 0.072 0.000 1.126 356 W HN -0.051 nan 8.180 nan 0.000 0.545 357 R N -1.197 119.439 120.500 0.226 0.000 2.161 357 R HA -0.099 4.241 4.340 0.001 0.000 0.213 357 R C 1.956 178.290 176.300 0.058 0.000 1.055 357 R CA 1.027 57.198 56.100 0.119 0.000 0.996 357 R CB -0.689 29.673 30.300 0.103 0.000 0.901 357 R HN 0.307 nan 8.270 nan 0.000 0.456 358 Y N 1.092 121.353 120.300 -0.065 0.000 2.293 358 Y HA -0.111 4.440 4.550 0.001 0.000 0.291 358 Y C 1.764 177.573 175.900 -0.151 0.000 1.137 358 Y CA 1.118 59.151 58.100 -0.111 0.000 1.202 358 Y CB 0.125 38.501 38.460 -0.140 0.000 0.990 358 Y HN -0.117 nan 8.280 nan 0.000 0.537 359 I N 0.380 120.818 120.570 -0.220 0.000 2.761 359 I HA -0.065 4.105 4.170 0.001 0.000 0.261 359 I C 2.454 178.481 176.117 -0.149 0.000 1.198 359 I CA 1.211 62.368 61.300 -0.238 0.000 1.482 359 I CB -1.725 36.215 38.000 -0.100 0.000 1.100 359 I HN 0.433 nan 8.210 nan 0.000 0.445 360 G N 0.866 109.613 108.800 -0.087 0.000 2.394 360 G HA2 -0.168 3.793 3.960 0.001 0.000 0.215 360 G HA3 -0.168 3.793 3.960 0.001 0.000 0.215 360 G C 1.851 176.682 174.900 -0.116 0.000 1.165 360 G CA 0.046 45.109 45.100 -0.061 0.000 0.784 360 G HN 0.279 nan 8.290 nan 0.000 0.535 361 R N 0.435 120.833 120.500 -0.170 0.000 2.115 361 R HA 0.057 4.398 4.340 0.001 0.000 0.226 361 R C 2.790 178.943 176.300 -0.245 0.000 1.100 361 R CA 1.160 57.151 56.100 -0.182 0.000 0.980 361 R CB -0.213 29.986 30.300 -0.169 0.000 0.875 361 R HN 0.263 nan 8.270 nan 0.000 0.445 362 S N 0.942 116.405 115.700 -0.396 0.000 2.395 362 S HA -0.023 4.448 4.470 0.001 0.000 0.225 362 S C 1.583 176.072 174.600 -0.185 0.000 1.027 362 S CA 0.457 58.447 58.200 -0.350 0.000 0.965 362 S CB -0.029 62.862 63.200 -0.514 0.000 0.812 362 S HN 0.076 nan 8.310 nan 0.000 0.482 363 L N 1.817 122.947 121.223 -0.156 0.000 2.450 363 L HA 0.007 4.348 4.340 0.001 0.000 0.224 363 L C 2.075 178.902 176.870 -0.072 0.000 1.149 363 L CA 1.331 56.120 54.840 -0.084 0.000 0.816 363 L CB -0.708 41.318 42.059 -0.055 0.000 0.932 363 L HN 0.186 nan 8.230 nan 0.000 0.449 364 Q N -1.487 118.260 119.800 -0.087 0.000 2.013 364 Q HA 0.018 4.359 4.340 0.001 0.000 0.195 364 Q C 2.351 178.315 176.000 -0.059 0.000 0.974 364 Q CA 1.516 57.279 55.803 -0.067 0.000 0.826 364 Q CB -0.638 28.058 28.738 -0.070 0.000 0.895 364 Q HN 0.368 nan 8.270 nan 0.000 0.448 365 S N 1.876 117.535 115.700 -0.069 0.000 2.351 365 S HA -0.088 4.383 4.470 0.001 0.000 0.220 365 S C 1.095 175.668 174.600 -0.045 0.000 1.035 365 S CA 1.372 59.540 58.200 -0.053 0.000 1.031 365 S CB -0.123 63.042 63.200 -0.058 0.000 0.928 365 S HN 0.273 nan 8.310 nan 0.000 0.433 366 K N 0.000 120.369 120.400 -0.052 0.000 2.780 366 K HA 0.000 4.321 4.320 0.001 0.000 0.191 366 K CA 0.000 56.266 56.287 -0.035 0.000 0.838 366 K CB 0.000 32.483 32.500 -0.027 0.000 1.064 366 K HN 0.000 nan 8.250 nan 0.000 0.543