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 1tnz_1_E 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 0.000 175.804 175.800 0.007 0.000 0.967 55 F CA 0.000 58.000 58.000 0.000 0.000 1.383 55 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 56 L N 2.537 123.907 121.223 0.245 0.000 2.536 56 L HA 0.345 4.685 4.340 0.000 0.000 0.282 56 L C 0.603 177.586 176.870 0.189 0.000 1.174 56 L CA 0.182 55.105 54.840 0.138 0.000 0.989 56 L CB -0.487 41.585 42.059 0.022 0.000 1.311 56 L HN 0.312 nan 8.230 nan 0.000 0.455 57 S N 3.350 119.143 115.700 0.155 0.000 2.558 57 S HA -0.021 4.449 4.470 0.000 0.000 0.291 57 S C 1.531 176.205 174.600 0.123 0.000 1.306 57 S CA -0.216 58.053 58.200 0.115 0.000 1.056 57 S CB 0.354 63.593 63.200 0.065 0.000 0.836 57 S HN 0.694 nan 8.310 nan 0.000 0.504 58 L N 2.552 123.742 121.223 -0.054 0.000 2.353 58 L HA -0.064 4.277 4.340 0.000 0.000 0.220 58 L C 1.313 177.950 176.870 -0.387 0.000 1.133 58 L CA 1.439 56.024 54.840 -0.425 0.000 0.798 58 L CB -0.326 41.536 42.059 -0.328 0.000 0.922 58 L HN 0.822 nan 8.230 nan 0.000 0.445 59 D N -3.262 117.055 120.400 -0.139 0.000 2.440 59 D HA 0.006 4.646 4.640 0.000 0.000 0.216 59 D C 0.756 177.052 176.300 -0.007 0.000 1.150 59 D CA -0.200 53.752 54.000 -0.080 0.000 0.832 59 D CB 0.148 40.920 40.800 -0.048 0.000 0.992 59 D HN -0.090 nan 8.370 nan 0.000 0.502 60 S N 0.545 116.272 115.700 0.045 0.000 2.572 60 S HA 0.183 4.653 4.470 0.000 0.000 0.279 60 S C -1.346 173.304 174.600 0.084 0.000 1.341 60 S CA -0.985 57.261 58.200 0.076 0.000 1.043 60 S CB 1.098 64.365 63.200 0.111 0.000 0.887 60 S HN -0.123 nan 8.310 nan 0.000 0.516 61 P HA -0.033 nan 4.420 nan 0.000 0.217 61 P C 1.083 178.418 177.300 0.057 0.000 1.150 61 P CA 1.229 64.358 63.100 0.047 0.000 0.832 61 P CB -0.156 31.561 31.700 0.028 0.000 0.787 62 T N -5.251 109.333 114.554 0.050 0.000 3.219 62 T HA 0.023 4.373 4.350 0.000 0.000 0.249 62 T C 0.356 175.070 174.700 0.022 0.000 1.099 62 T CA -0.517 61.597 62.100 0.024 0.000 0.988 62 T CB -1.331 67.533 68.868 -0.007 0.000 0.999 62 T HN -0.026 nan 8.240 nan 0.000 0.550 63 Y N 1.976 122.254 120.300 -0.036 0.000 2.702 63 Y HA 0.383 4.933 4.550 0.000 0.000 0.336 63 Y C -0.513 175.347 175.900 -0.066 0.000 1.235 63 Y CA -0.389 57.679 58.100 -0.054 0.000 1.492 63 Y CB 0.485 38.922 38.460 -0.039 0.000 1.308 63 Y HN 0.046 nan 8.280 nan 0.000 0.589 64 V N 7.548 126.967 119.914 -0.825 0.000 2.588 64 V HA 0.243 4.363 4.120 0.000 0.000 0.304 64 V C -0.191 175.458 176.094 -0.740 0.000 1.042 64 V CA -1.328 60.642 62.300 -0.550 0.000 0.877 64 V CB 1.603 33.203 31.823 -0.371 0.000 0.996 64 V HN 0.723 nan 8.190 nan 0.000 0.425 65 L N 3.284 124.339 121.223 -0.281 0.000 2.516 65 L HA 0.052 4.392 4.340 0.000 0.000 0.288 65 L C 1.186 177.882 176.870 -0.290 0.000 1.246 65 L CA 0.359 55.126 54.840 -0.121 0.000 0.844 65 L CB 0.107 42.187 42.059 0.034 0.000 1.106 65 L HN 0.712 nan 8.230 nan 0.000 0.509 66 Y N 1.177 121.221 120.300 -0.427 0.000 2.274 66 Y HA -0.200 4.350 4.550 0.000 0.000 0.290 66 Y C 2.463 177.962 175.900 -0.668 0.000 1.145 66 Y CA 1.237 58.872 58.100 -0.775 0.000 1.203 66 Y CB -0.174 37.462 38.460 -1.372 0.000 0.984 66 Y HN 0.549 nan 8.280 nan 0.000 0.533 67 R N -0.291 120.092 120.500 -0.196 0.000 2.285 67 R HA -0.088 4.252 4.340 0.000 0.000 0.213 67 R C 0.033 176.355 176.300 0.037 0.000 1.068 67 R CA 1.588 57.729 56.100 0.069 0.000 1.004 67 R CB -0.216 30.204 30.300 0.199 0.000 0.873 67 R HN 0.225 nan 8.270 nan 0.000 0.467 68 D N 0.655 121.026 120.400 -0.048 0.000 2.440 68 D HA 0.113 4.753 4.640 0.000 0.000 0.216 68 D C -0.220 176.041 176.300 -0.065 0.000 1.150 68 D CA -0.015 53.961 54.000 -0.039 0.000 0.832 68 D CB 0.458 41.226 40.800 -0.053 0.000 0.992 68 D HN 0.184 nan 8.370 nan 0.000 0.502 69 R N 0.453 120.910 120.500 -0.071 0.000 2.368 69 R HA 0.553 4.893 4.340 0.000 0.000 0.302 69 R C 0.996 177.325 176.300 0.050 0.000 1.002 69 R CA -0.332 55.747 56.100 -0.035 0.000 0.929 69 R CB 1.646 31.932 30.300 -0.024 0.000 1.073 69 R HN -0.124 nan 8.270 nan 0.000 0.464 70 A N 3.343 126.166 122.820 0.005 0.000 1.858 70 A HA -0.224 4.096 4.320 0.000 0.000 0.216 70 A C 1.562 179.136 177.584 -0.017 0.000 1.190 70 A CA 1.541 53.577 52.037 -0.002 0.000 0.617 70 A CB -0.311 18.671 19.000 -0.030 0.000 0.827 70 A HN 0.821 nan 8.150 nan 0.000 0.443 71 E N -1.189 118.969 120.200 -0.071 0.000 2.273 71 E HA -0.233 4.118 4.350 0.000 0.000 0.198 71 E C 0.855 177.210 176.600 -0.407 0.000 1.002 71 E CA 1.403 57.653 56.400 -0.251 0.000 0.828 71 E CB -0.378 29.119 29.700 -0.339 0.000 0.747 71 E HN 0.905 nan 8.360 nan 0.000 0.491 72 W N -0.477 120.828 121.300 0.009 0.000 2.966 72 W HA 0.554 5.215 4.660 0.000 0.000 0.406 72 W C 1.604 178.207 176.519 0.140 0.000 1.027 72 W CA -0.088 57.312 57.345 0.091 0.000 1.930 72 W CB 0.180 29.657 29.460 0.028 0.000 1.144 72 W HN 0.055 nan 8.180 nan 0.000 0.626 73 A N 0.845 123.781 122.820 0.193 0.000 2.015 73 A HA -0.209 4.111 4.320 0.000 0.000 0.219 73 A C 1.917 179.583 177.584 0.138 0.000 1.163 73 A CA 2.016 54.146 52.037 0.156 0.000 0.646 73 A CB -0.517 18.530 19.000 0.078 0.000 0.806 73 A HN 0.425 nan 8.150 nan 0.000 0.448 74 D N -0.824 119.638 120.400 0.104 0.000 2.277 74 D HA -0.024 4.616 4.640 0.000 0.000 0.208 74 D C 0.503 176.865 176.300 0.103 0.000 0.962 74 D CA 0.298 54.342 54.000 0.073 0.000 0.865 74 D CB -0.132 40.682 40.800 0.024 0.000 0.939 74 D HN 0.260 nan 8.370 nan 0.000 0.510 75 I N 2.162 122.847 120.570 0.192 0.000 2.396 75 I HA 0.153 4.323 4.170 0.000 0.000 0.292 75 I C -0.342 175.847 176.117 0.120 0.000 0.999 75 I CA -0.490 60.926 61.300 0.192 0.000 1.310 75 I CB 1.318 39.543 38.000 0.374 0.000 1.404 75 I HN -0.215 nan 8.210 nan 0.000 0.496 76 D N 7.927 128.324 120.400 -0.004 0.000 2.317 76 D HA 0.308 4.948 4.640 0.000 0.000 0.234 76 D C -2.074 174.079 176.300 -0.245 0.000 1.112 76 D CA -1.147 52.806 54.000 -0.079 0.000 0.840 76 D CB 0.982 41.755 40.800 -0.044 0.000 1.078 76 D HN 0.273 nan 8.370 nan 0.000 0.486 77 P HA -0.001 nan 4.420 nan 0.000 0.266 77 P C -0.554 176.582 177.300 -0.273 0.000 1.195 77 P CA -0.272 62.475 63.100 -0.588 0.000 0.768 77 P CB 0.837 32.169 31.700 -0.613 0.000 0.838 78 V N 5.552 125.325 119.914 -0.236 0.000 2.328 78 V HA 0.285 4.405 4.120 0.000 0.000 0.278 78 V C -1.652 174.390 176.094 -0.086 0.000 1.021 78 V CA -1.847 60.373 62.300 -0.134 0.000 0.838 78 V CB 1.098 32.844 31.823 -0.127 0.000 0.999 78 V HN 0.604 nan 8.190 nan 0.000 0.447 79 P HA 0.240 nan 4.420 nan 0.000 0.279 79 P C -1.015 176.285 177.300 -0.000 0.000 1.252 79 P CA -0.570 62.522 63.100 -0.013 0.000 0.811 79 P CB 1.279 32.978 31.700 -0.002 0.000 1.035 80 Q N 2.080 121.894 119.800 0.022 0.000 2.259 80 Q HA 0.308 4.648 4.340 0.000 0.000 0.246 80 Q C -0.738 175.279 176.000 0.029 0.000 0.920 80 Q CA -0.517 55.303 55.803 0.028 0.000 0.895 80 Q CB 0.408 29.174 28.738 0.046 0.000 1.220 80 Q HN 0.549 nan 8.270 nan 0.000 0.439 81 N N 1.223 119.936 118.700 0.022 0.000 2.549 81 N HA 0.232 4.972 4.740 0.000 0.000 0.290 81 N C -1.613 173.907 175.510 0.017 0.000 1.122 81 N CA -0.736 52.326 53.050 0.019 0.000 0.885 81 N CB 1.491 39.985 38.487 0.012 0.000 1.455 81 N HN 0.457 nan 8.380 nan 0.000 0.521 82 D N 1.947 122.358 120.400 0.017 0.000 2.434 82 D HA 0.209 4.849 4.640 0.000 0.000 0.232 82 D C 1.234 177.539 176.300 0.008 0.000 1.166 82 D CA 0.575 54.583 54.000 0.013 0.000 0.830 82 D CB 0.188 40.995 40.800 0.011 0.000 0.960 82 D HN 0.858 nan 8.370 nan 0.000 0.497 83 G N 1.868 110.673 108.800 0.008 0.000 2.749 83 G HA2 -0.273 3.687 3.960 0.000 0.000 0.242 83 G HA3 -0.273 3.687 3.960 0.000 0.000 0.242 83 G C -1.067 173.835 174.900 0.004 0.000 1.364 83 G CA -0.416 44.687 45.100 0.006 0.000 0.888 83 G HN 0.136 nan 8.290 nan 0.000 0.566 84 P HA -0.056 nan 4.420 nan 0.000 0.216 84 P C 0.853 178.152 177.300 -0.001 0.000 1.167 84 P CA 1.963 65.064 63.100 0.001 0.000 0.914 84 P CB -0.172 31.528 31.700 0.001 0.000 0.793 85 S N 1.750 117.449 115.700 -0.001 0.000 2.505 85 S HA 0.340 4.810 4.470 0.000 0.000 0.280 85 S C -2.176 172.421 174.600 -0.005 0.000 1.197 85 S CA -0.991 57.206 58.200 -0.004 0.000 1.138 85 S CB 0.666 63.863 63.200 -0.004 0.000 1.010 85 S HN 0.217 nan 8.310 nan 0.000 0.480 86 P HA 0.293 nan 4.420 nan 0.000 0.275 86 P C -0.777 176.515 177.300 -0.013 0.000 1.227 86 P CA -0.310 62.785 63.100 -0.008 0.000 0.781 86 P CB 0.853 32.548 31.700 -0.009 0.000 0.906 87 V N 2.833 122.740 119.914 -0.012 0.000 2.581 87 V HA 0.115 4.235 4.120 0.000 0.000 0.303 87 V C 0.610 176.692 176.094 -0.021 0.000 1.041 87 V CA -0.867 61.424 62.300 -0.015 0.000 0.907 87 V CB 1.613 33.430 31.823 -0.010 0.000 0.994 87 V HN 0.471 nan 8.190 nan 0.000 0.442 88 V N 2.486 122.383 119.914 -0.028 0.000 5.726 88 V HA -0.225 3.895 4.120 0.000 0.000 0.260 88 V C 0.505 176.568 176.094 -0.052 0.000 0.657 88 V CA 1.312 63.590 62.300 -0.038 0.000 0.584 88 V CB -1.709 30.098 31.823 -0.027 0.000 0.241 88 V HN 1.109 nan 8.190 nan 0.000 0.652 89 Q N 1.544 121.305 119.800 -0.065 0.000 2.279 89 Q HA 0.602 4.942 4.340 0.000 0.000 0.256 89 Q C -0.262 175.639 176.000 -0.166 0.000 0.937 89 Q CA -0.726 55.024 55.803 -0.090 0.000 0.933 89 Q CB 1.102 29.800 28.738 -0.067 0.000 1.189 89 Q HN 0.754 nan 8.270 nan 0.000 0.417 90 I N 5.296 125.707 120.570 -0.265 0.000 2.353 90 I HA 0.200 4.370 4.170 0.000 0.000 0.293 90 I C 0.011 175.699 176.117 -0.715 0.000 0.992 90 I CA -1.113 59.889 61.300 -0.497 0.000 1.268 90 I CB 0.937 38.547 38.000 -0.650 0.000 1.387 90 I HN 0.614 nan 8.210 nan 0.000 0.478 91 I N 4.553 124.790 120.570 -0.556 0.000 2.441 91 I HA 0.323 4.493 4.170 0.000 0.000 0.287 91 I C -1.009 174.767 176.117 -0.569 0.000 1.049 91 I CA 0.021 61.064 61.300 -0.427 0.000 1.381 91 I CB -0.117 37.752 38.000 -0.218 0.000 1.409 91 I HN 0.283 nan 8.210 nan 0.000 0.523 92 Y N 3.595 123.815 120.300 -0.135 0.000 2.409 92 Y HA 0.557 5.107 4.550 0.000 0.000 0.339 92 Y C 0.948 176.833 175.900 -0.026 0.000 1.033 92 Y CA -0.900 57.105 58.100 -0.158 0.000 1.094 92 Y CB 1.965 40.345 38.460 -0.133 0.000 1.210 92 Y HN 0.833 nan 8.280 nan 0.000 0.456 93 S N 0.943 116.762 115.700 0.198 0.000 2.596 93 S HA 0.043 4.513 4.470 0.000 0.000 0.260 93 S C 0.945 175.666 174.600 0.203 0.000 1.336 93 S CA -0.635 57.664 58.200 0.165 0.000 0.993 93 S CB 0.917 64.211 63.200 0.157 0.000 0.923 93 S HN 0.769 nan 8.310 nan 0.000 0.567 94 E N 0.955 121.245 120.200 0.149 0.000 2.058 94 E HA -0.179 4.172 4.350 0.000 0.000 0.194 94 E C 1.935 178.638 176.600 0.172 0.000 0.997 94 E CA 1.254 57.742 56.400 0.146 0.000 0.801 94 E CB -0.307 29.462 29.700 0.115 0.000 0.746 94 E HN 0.728 nan 8.360 nan 0.000 0.450 95 K N -0.100 120.398 120.400 0.162 0.000 2.009 95 K HA -0.170 4.150 4.320 0.000 0.000 0.210 95 K C 2.187 178.876 176.600 0.148 0.000 1.049 95 K CA 1.183 57.558 56.287 0.146 0.000 0.929 95 K CB -0.299 32.228 32.500 0.045 0.000 0.714 95 K HN 0.006 nan 8.250 nan 0.000 0.440 96 F N 1.400 121.383 119.950 0.056 0.000 2.046 96 F HA -0.244 4.283 4.527 0.000 0.000 0.297 96 F C 2.690 178.508 175.800 0.029 0.000 1.123 96 F CA 1.795 59.821 58.000 0.043 0.000 1.199 96 F CB -0.168 38.870 39.000 0.064 0.000 0.972 96 F HN -0.018 nan 8.300 nan 0.000 0.474 97 R N 0.204 120.916 120.500 0.354 0.000 2.117 97 R HA -0.245 4.095 4.340 0.000 0.000 0.243 97 R C 1.933 178.326 176.300 0.155 0.000 1.143 97 R CA 2.139 58.371 56.100 0.221 0.000 0.968 97 R CB -0.649 29.775 30.300 0.206 0.000 0.863 97 R HN 0.444 nan 8.270 nan 0.000 0.444 98 D N -0.804 119.685 120.400 0.149 0.000 2.078 98 D HA -0.151 4.489 4.640 0.000 0.000 0.193 98 D C 1.833 178.154 176.300 0.035 0.000 0.990 98 D CA 1.815 55.904 54.000 0.148 0.000 0.827 98 D CB 0.032 40.936 40.800 0.174 0.000 0.975 98 D HN 0.036 nan 8.370 nan 0.000 0.451 99 V N -0.197 119.648 119.914 -0.115 0.000 2.282 99 V HA -0.298 3.822 4.120 0.000 0.000 0.249 99 V C 2.141 177.942 176.094 -0.488 0.000 1.057 99 V CA 1.888 63.904 62.300 -0.473 0.000 1.032 99 V CB -0.846 30.671 31.823 -0.510 0.000 0.645 99 V HN 0.349 nan 8.190 nan 0.000 0.447 100 Y N 0.086 120.229 120.300 -0.263 0.000 2.373 100 Y HA -0.133 4.417 4.550 0.000 0.000 0.293 100 Y C 2.479 178.340 175.900 -0.066 0.000 1.129 100 Y CA 1.388 59.396 58.100 -0.153 0.000 1.226 100 Y CB -0.273 38.076 38.460 -0.186 0.000 1.000 100 Y HN 0.314 nan 8.280 nan 0.000 0.549 101 D N -1.212 119.215 120.400 0.045 0.000 2.178 101 D HA -0.190 4.450 4.640 0.000 0.000 0.202 101 D C 1.475 177.644 176.300 -0.217 0.000 0.974 101 D CA 1.406 55.379 54.000 -0.045 0.000 0.841 101 D CB -0.172 40.613 40.800 -0.025 0.000 0.953 101 D HN 0.384 nan 8.370 nan 0.000 0.478 102 Y N -0.613 119.543 120.300 -0.240 0.000 2.365 102 Y HA -0.036 4.514 4.550 0.000 0.000 0.293 102 Y C 1.961 177.677 175.900 -0.307 0.000 1.119 102 Y CA 0.125 58.031 58.100 -0.323 0.000 1.203 102 Y CB -0.294 37.777 38.460 -0.650 0.000 1.026 102 Y HN -0.101 nan 8.280 nan 0.000 0.549 103 F N 1.140 120.878 119.950 -0.353 0.000 2.102 103 F HA -0.182 4.345 4.527 0.000 0.000 0.298 103 F C 2.191 177.834 175.800 -0.263 0.000 1.105 103 F CA 1.548 59.329 58.000 -0.365 0.000 1.239 103 F CB -0.371 38.315 39.000 -0.524 0.000 0.991 103 F HN -0.176 nan 8.300 nan 0.000 0.474 104 R N 0.377 120.712 120.500 -0.275 0.000 2.091 104 R HA -0.180 4.160 4.340 0.000 0.000 0.238 104 R C 2.473 178.568 176.300 -0.341 0.000 1.136 104 R CA 1.383 57.295 56.100 -0.314 0.000 0.959 104 R CB -1.077 29.150 30.300 -0.121 0.000 0.856 104 R HN 0.423 nan 8.270 nan 0.000 0.437 105 A N 0.879 123.533 122.820 -0.277 0.000 1.851 105 A HA -0.153 4.167 4.320 0.000 0.000 0.216 105 A C 2.427 179.897 177.584 -0.190 0.000 1.195 105 A CA 1.811 53.720 52.037 -0.215 0.000 0.622 105 A CB -0.771 18.094 19.000 -0.225 0.000 0.831 105 A HN 0.128 nan 8.150 nan 0.000 0.444 106 V N 0.126 119.926 119.914 -0.190 0.000 2.332 106 V HA -0.266 3.854 4.120 0.000 0.000 0.248 106 V C 2.539 178.405 176.094 -0.380 0.000 1.055 106 V CA 1.862 64.077 62.300 -0.141 0.000 1.038 106 V CB -0.830 30.987 31.823 -0.010 0.000 0.651 106 V HN 0.548 nan 8.190 nan 0.000 0.450 107 L N -0.442 120.326 121.223 -0.757 0.000 1.970 107 L HA -0.285 4.055 4.340 0.000 0.000 0.212 107 L C 2.736 179.361 176.870 -0.409 0.000 1.071 107 L CA 2.307 56.624 54.840 -0.872 0.000 0.751 107 L CB -0.632 40.825 42.059 -1.002 0.000 0.889 107 L HN 0.418 nan 8.230 nan 0.000 0.432 108 Q N 0.004 119.618 119.800 -0.309 0.000 2.217 108 Q HA -0.260 4.080 4.340 0.000 0.000 0.209 108 Q C 1.837 177.775 176.000 -0.103 0.000 0.988 108 Q CA 1.821 57.524 55.803 -0.168 0.000 0.878 108 Q CB 0.087 28.740 28.738 -0.142 0.000 0.909 108 Q HN 0.422 nan 8.270 nan 0.000 0.424 109 R N -0.049 120.393 120.500 -0.097 0.000 2.334 109 R HA 0.024 4.364 4.340 0.000 0.000 0.216 109 R C -0.055 176.251 176.300 0.011 0.000 0.905 109 R CA 0.419 56.500 56.100 -0.031 0.000 1.064 109 R CB 0.390 30.682 30.300 -0.013 0.000 1.046 109 R HN 0.159 nan 8.270 nan 0.000 0.508 110 D N 2.487 122.888 120.400 0.002 0.000 2.702 110 D HA -0.228 4.412 4.640 0.000 0.000 0.233 110 D C -0.598 175.820 176.300 0.197 0.000 1.164 110 D CA 0.778 54.858 54.000 0.133 0.000 0.638 110 D CB -0.733 40.137 40.800 0.116 0.000 1.041 110 D HN 0.449 nan 8.370 nan 0.000 0.422 111 E N 0.523 120.840 120.200 0.195 0.000 2.220 111 E HA -0.020 4.330 4.350 0.000 0.000 0.272 111 E C 0.270 177.016 176.600 0.243 0.000 1.099 111 E CA -0.347 56.163 56.400 0.184 0.000 0.907 111 E CB 0.405 30.198 29.700 0.155 0.000 1.022 111 E HN 0.059 nan 8.360 nan 0.000 0.428 112 R N 3.131 123.703 120.500 0.120 0.000 4.263 112 R HA 0.092 4.432 4.340 0.000 0.000 0.248 112 R C 0.052 176.368 176.300 0.027 0.000 1.796 112 R CA -0.104 56.018 56.100 0.036 0.000 1.518 112 R CB -0.831 29.461 30.300 -0.013 0.000 1.342 112 R HN 0.426 nan 8.270 nan 0.000 0.706 113 S N -1.081 114.667 115.700 0.081 0.000 2.669 113 S HA 0.250 4.720 4.470 0.000 0.000 0.270 113 S C 0.970 175.621 174.600 0.085 0.000 1.225 113 S CA -0.742 57.492 58.200 0.056 0.000 0.991 113 S CB 1.980 65.205 63.200 0.041 0.000 0.987 113 S HN 0.130 nan 8.310 nan 0.000 0.552 114 E N 0.805 121.040 120.200 0.059 0.000 2.216 114 E HA -0.074 4.276 4.350 0.000 0.000 0.192 114 E C 2.255 178.970 176.600 0.191 0.000 0.988 114 E CA 0.700 57.159 56.400 0.100 0.000 0.834 114 E CB -0.161 29.566 29.700 0.045 0.000 0.772 114 E HN 0.824 nan 8.360 nan 0.000 0.479 115 R N 0.155 120.739 120.500 0.140 0.000 2.115 115 R HA 0.113 4.453 4.340 0.000 0.000 0.226 115 R C 2.164 178.761 176.300 0.496 0.000 1.100 115 R CA 1.178 57.421 56.100 0.238 0.000 0.980 115 R CB -0.370 29.854 30.300 -0.128 0.000 0.875 115 R HN -0.017 nan 8.270 nan 0.000 0.445 116 A N 1.358 124.434 122.820 0.427 0.000 1.898 116 A HA -0.119 4.201 4.320 0.000 0.000 0.216 116 A C 1.981 179.790 177.584 0.374 0.000 1.181 116 A CA 0.980 53.316 52.037 0.497 0.000 0.620 116 A CB -0.714 18.573 19.000 0.480 0.000 0.819 116 A HN 0.427 nan 8.150 nan 0.000 0.442 117 F N 0.968 120.998 119.950 0.133 0.000 2.120 117 F HA -0.207 4.320 4.527 0.000 0.000 0.300 117 F C 2.115 177.926 175.800 0.019 0.000 1.095 117 F CA 2.228 60.246 58.000 0.030 0.000 1.249 117 F CB -0.183 38.802 39.000 -0.025 0.000 0.995 117 F HN 0.146 nan 8.300 nan 0.000 0.480 118 K N -0.387 120.043 120.400 0.050 0.000 2.097 118 K HA -0.148 4.172 4.320 0.000 0.000 0.205 118 K C 1.949 178.520 176.600 -0.048 0.000 1.050 118 K CA 1.246 57.494 56.287 -0.064 0.000 0.938 118 K CB -0.548 32.025 32.500 0.123 0.000 0.718 118 K HN 0.260 nan 8.250 nan 0.000 0.442 119 L N 1.687 122.965 121.223 0.092 0.000 2.079 119 L HA -0.196 4.144 4.340 0.000 0.000 0.210 119 L C 2.324 179.069 176.870 -0.208 0.000 1.081 119 L CA 2.237 57.055 54.840 -0.038 0.000 0.752 119 L CB -1.115 40.913 42.059 -0.051 0.000 0.896 119 L HN 0.318 nan 8.230 nan 0.000 0.433 120 T N -2.906 111.538 114.554 -0.183 0.000 2.788 120 T HA -0.277 4.073 4.350 0.000 0.000 0.268 120 T C 2.108 176.532 174.700 -0.459 0.000 1.044 120 T CA 1.354 63.256 62.100 -0.331 0.000 1.139 120 T CB -0.613 68.102 68.868 -0.254 0.000 0.867 120 T HN 0.448 nan 8.240 nan 0.000 0.454 121 R N 1.112 121.347 120.500 -0.442 0.000 2.105 121 R HA -0.149 4.191 4.340 0.000 0.000 0.239 121 R C 1.737 177.873 176.300 -0.273 0.000 1.135 121 R CA 2.058 57.927 56.100 -0.385 0.000 0.967 121 R CB -0.409 29.652 30.300 -0.398 0.000 0.861 121 R HN 0.409 nan 8.270 nan 0.000 0.442 122 D N -0.121 120.123 120.400 -0.261 0.000 2.123 122 D HA -0.047 4.593 4.640 0.000 0.000 0.200 122 D C 1.690 177.755 176.300 -0.391 0.000 0.976 122 D CA 1.364 55.221 54.000 -0.238 0.000 0.831 122 D CB -0.210 40.508 40.800 -0.135 0.000 0.974 122 D HN 0.334 nan 8.370 nan 0.000 0.469 123 A N 0.602 123.075 122.820 -0.577 0.000 1.933 123 A HA -0.112 4.209 4.320 0.000 0.000 0.218 123 A C 2.295 179.587 177.584 -0.487 0.000 1.175 123 A CA 0.824 52.374 52.037 -0.811 0.000 0.628 123 A CB -0.659 17.604 19.000 -1.230 0.000 0.814 123 A HN 0.195 nan 8.150 nan 0.000 0.444 124 I N -0.921 119.361 120.570 -0.481 0.000 2.315 124 I HA -0.198 3.972 4.170 0.000 0.000 0.248 124 I C 2.537 178.541 176.117 -0.189 0.000 1.117 124 I CA 1.386 62.440 61.300 -0.410 0.000 1.404 124 I CB -0.284 37.350 38.000 -0.609 0.000 1.071 124 I HN 0.474 nan 8.210 nan 0.000 0.419 125 E N 1.076 121.174 120.200 -0.171 0.000 2.106 125 E HA -0.179 4.171 4.350 0.000 0.000 0.192 125 E C 2.355 178.916 176.600 -0.066 0.000 0.984 125 E CA 0.945 57.292 56.400 -0.088 0.000 0.806 125 E CB 0.104 29.751 29.700 -0.088 0.000 0.750 125 E HN 0.469 nan 8.360 nan 0.000 0.458 126 L N 0.092 121.231 121.223 -0.140 0.000 2.217 126 L HA -0.072 4.268 4.340 0.000 0.000 0.211 126 L C 0.802 177.749 176.870 0.128 0.000 1.107 126 L CA 0.545 55.323 54.840 -0.104 0.000 0.783 126 L CB 0.010 41.705 42.059 -0.606 0.000 0.919 126 L HN 0.083 nan 8.230 nan 0.000 0.442 127 N N -0.847 117.892 118.700 0.066 0.000 3.151 127 N HA 0.150 4.890 4.740 0.000 0.000 0.219 127 N C -0.011 175.555 175.510 0.093 0.000 1.434 127 N CA 0.202 53.332 53.050 0.134 0.000 0.767 127 N CB 0.816 39.416 38.487 0.188 0.000 1.564 127 N HN 0.003 nan 8.380 nan 0.000 0.612 128 A N 1.586 124.487 122.820 0.134 0.000 2.248 128 A HA 0.317 4.637 4.320 0.000 0.000 0.210 128 A C 1.607 179.442 177.584 0.418 0.000 1.174 128 A CA 1.144 53.357 52.037 0.293 0.000 0.750 128 A CB -0.279 18.897 19.000 0.294 0.000 0.780 128 A HN 0.672 nan 8.150 nan 0.000 0.478 129 A N -0.411 122.566 122.820 0.263 0.000 2.308 129 A HA 0.119 4.439 4.320 0.000 0.000 0.217 129 A C 0.973 178.722 177.584 0.275 0.000 1.216 129 A CA -0.189 52.004 52.037 0.261 0.000 0.864 129 A CB -0.232 18.882 19.000 0.190 0.000 0.902 129 A HN 0.416 nan 8.150 nan 0.000 0.499 130 N N 1.046 119.871 118.700 0.207 0.000 2.421 130 N HA 0.058 4.798 4.740 0.000 0.000 0.260 130 N C 0.792 176.416 175.510 0.189 0.000 1.173 130 N CA -0.168 52.929 53.050 0.077 0.000 0.960 130 N CB 0.207 38.670 38.487 -0.040 0.000 1.273 130 N HN 0.522 nan 8.380 nan 0.000 0.497 131 Y N 2.279 122.749 120.300 0.284 0.000 2.256 131 Y HA -0.106 4.444 4.550 0.000 0.000 0.288 131 Y C 1.806 177.925 175.900 0.366 0.000 1.155 131 Y CA 1.030 59.332 58.100 0.336 0.000 1.203 131 Y CB -0.898 37.679 38.460 0.195 0.000 0.980 131 Y HN 0.229 nan 8.280 nan 0.000 0.530 132 T N 0.549 115.030 114.554 -0.122 0.000 2.777 132 T HA -0.142 4.208 4.350 0.000 0.000 0.266 132 T C 2.062 176.971 174.700 0.348 0.000 1.040 132 T CA 1.653 63.849 62.100 0.160 0.000 1.141 132 T CB -0.668 68.213 68.868 0.021 0.000 0.868 132 T HN 0.290 nan 8.240 nan 0.000 0.444 133 V N -0.042 119.961 119.914 0.149 0.000 2.287 133 V HA -0.192 3.928 4.120 0.000 0.000 0.248 133 V C 2.101 178.240 176.094 0.076 0.000 1.053 133 V CA 1.541 63.824 62.300 -0.029 0.000 1.027 133 V CB -0.754 30.742 31.823 -0.544 0.000 0.646 133 V HN 0.607 nan 8.190 nan 0.000 0.447 134 W N -0.581 120.801 121.300 0.136 0.000 2.363 134 W HA -0.177 4.483 4.660 0.000 0.000 0.296 134 W C 2.639 179.330 176.519 0.285 0.000 1.212 134 W CA 1.644 59.064 57.345 0.126 0.000 1.260 134 W CB -0.532 28.989 29.460 0.101 0.000 1.131 134 W HN 0.397 nan 8.180 nan 0.000 0.530 135 H N -0.857 118.519 119.070 0.511 0.000 2.293 135 H HA -0.257 4.299 4.556 0.000 0.000 0.300 135 H C 1.963 177.553 175.328 0.437 0.000 1.082 135 H CA 2.106 58.428 56.048 0.456 0.000 1.308 135 H CB -1.055 28.958 29.762 0.419 0.000 1.375 135 H HN 0.095 nan 8.280 nan 0.000 0.495 136 F N 1.466 121.460 119.950 0.072 0.000 2.126 136 F HA -0.145 4.383 4.527 0.000 0.000 0.299 136 F C 2.830 178.696 175.800 0.109 0.000 1.096 136 F CA 1.928 59.935 58.000 0.013 0.000 1.255 136 F CB -0.441 38.660 39.000 0.170 0.000 0.997 136 F HN 0.136 nan 8.300 nan 0.000 0.479 137 R N 0.181 120.792 120.500 0.185 0.000 2.096 137 R HA -0.153 4.187 4.340 0.000 0.000 0.235 137 R C 2.444 178.897 176.300 0.254 0.000 1.127 137 R CA 1.436 57.624 56.100 0.147 0.000 0.968 137 R CB -0.228 30.123 30.300 0.085 0.000 0.861 137 R HN 0.263 nan 8.270 nan 0.000 0.440 138 R N -0.295 120.398 120.500 0.321 0.000 2.092 138 R HA -0.062 4.278 4.340 0.000 0.000 0.231 138 R C 2.267 178.747 176.300 0.300 0.000 1.119 138 R CA 1.304 57.661 56.100 0.428 0.000 0.970 138 R CB -0.146 30.423 30.300 0.449 0.000 0.864 138 R HN 0.099 nan 8.270 nan 0.000 0.440 139 V N 1.634 121.575 119.914 0.044 0.000 2.287 139 V HA -0.261 3.859 4.120 0.000 0.000 0.248 139 V C 2.300 178.326 176.094 -0.114 0.000 1.053 139 V CA 1.735 63.993 62.300 -0.069 0.000 1.027 139 V CB -0.408 31.280 31.823 -0.224 0.000 0.646 139 V HN 0.302 nan 8.190 nan 0.000 0.447 140 L N -0.915 120.183 121.223 -0.208 0.000 2.093 140 L HA -0.164 4.176 4.340 0.000 0.000 0.208 140 L C 2.430 179.225 176.870 -0.125 0.000 1.085 140 L CA 1.287 56.019 54.840 -0.181 0.000 0.755 140 L CB -0.590 41.400 42.059 -0.115 0.000 0.904 140 L HN 0.297 nan 8.230 nan 0.000 0.435 141 L N -0.402 120.839 121.223 0.029 0.000 2.081 141 L HA -0.252 4.088 4.340 0.000 0.000 0.212 141 L C 2.875 179.707 176.870 -0.062 0.000 1.080 141 L CA 1.485 56.341 54.840 0.027 0.000 0.754 141 L CB -0.382 41.885 42.059 0.348 0.000 0.893 141 L HN 0.267 nan 8.230 nan 0.000 0.433 142 R N -1.044 119.415 120.500 -0.068 0.000 2.052 142 R HA -0.049 4.291 4.340 0.000 0.000 0.226 142 R C 2.495 178.704 176.300 -0.151 0.000 1.145 142 R CA 1.318 57.310 56.100 -0.179 0.000 0.952 142 R CB -0.503 29.668 30.300 -0.215 0.000 0.847 142 R HN 0.167 nan 8.270 nan 0.000 0.431 143 S N 1.678 117.303 115.700 -0.125 0.000 2.369 143 S HA -0.155 4.315 4.470 0.000 0.000 0.225 143 S C 1.813 176.336 174.600 -0.128 0.000 1.043 143 S CA 1.450 59.583 58.200 -0.112 0.000 1.074 143 S CB -0.367 62.771 63.200 -0.103 0.000 0.962 143 S HN 0.238 nan 8.310 nan 0.000 0.433 144 L N 1.165 122.287 121.223 -0.168 0.000 2.610 144 L HA 0.089 4.429 4.340 0.000 0.000 0.232 144 L C 0.315 177.072 176.870 -0.189 0.000 1.149 144 L CA 0.198 54.924 54.840 -0.190 0.000 0.872 144 L CB -0.862 41.029 42.059 -0.279 0.000 0.992 144 L HN 0.364 nan 8.230 nan 0.000 0.447 145 Q N 0.868 120.567 119.800 -0.169 0.000 2.423 145 Q HA -0.176 4.164 4.340 0.000 0.000 0.332 145 Q C -0.273 175.638 176.000 -0.149 0.000 1.355 145 Q CA 0.588 56.303 55.803 -0.146 0.000 0.947 145 Q CB -0.866 27.802 28.738 -0.116 0.000 1.189 145 Q HN 0.390 nan 8.270 nan 0.000 0.418 146 K N 0.984 121.268 120.400 -0.194 0.000 2.219 146 K HA 0.082 4.402 4.320 0.000 0.000 0.258 146 K C 0.160 176.711 176.600 -0.082 0.000 1.008 146 K CA -0.453 55.714 56.287 -0.200 0.000 0.928 146 K CB 0.409 32.694 32.500 -0.359 0.000 0.983 146 K HN 0.135 nan 8.250 nan 0.000 0.484 147 D N 2.232 122.599 120.400 -0.055 0.000 2.363 147 D HA -0.022 4.618 4.640 0.000 0.000 0.263 147 D C 0.962 177.285 176.300 0.039 0.000 1.258 147 D CA 0.148 54.143 54.000 -0.008 0.000 0.907 147 D CB 0.347 41.142 40.800 -0.007 0.000 1.107 147 D HN 0.354 nan 8.370 nan 0.000 0.495 148 L N 2.863 124.124 121.223 0.063 0.000 2.217 148 L HA -0.135 4.205 4.340 0.000 0.000 0.211 148 L C 2.056 178.975 176.870 0.081 0.000 1.107 148 L CA 0.587 55.495 54.840 0.114 0.000 0.783 148 L CB -0.219 41.938 42.059 0.163 0.000 0.919 148 L HN 0.443 nan 8.230 nan 0.000 0.442 149 Q N 0.481 120.311 119.800 0.051 0.000 2.224 149 Q HA -0.213 4.128 4.340 0.000 0.000 0.203 149 Q C 1.913 177.933 176.000 0.033 0.000 0.970 149 Q CA 1.375 57.196 55.803 0.030 0.000 0.865 149 Q CB 0.121 28.869 28.738 0.017 0.000 0.922 149 Q HN 0.303 nan 8.270 nan 0.000 0.445 150 E N -0.207 120.021 120.200 0.047 0.000 2.046 150 E HA -0.156 4.194 4.350 0.000 0.000 0.190 150 E C 1.607 178.269 176.600 0.103 0.000 0.982 150 E CA 1.175 57.608 56.400 0.056 0.000 0.800 150 E CB -0.102 29.626 29.700 0.046 0.000 0.756 150 E HN 0.323 nan 8.360 nan 0.000 0.449 151 E N -0.436 119.849 120.200 0.141 0.000 2.160 151 E HA -0.168 4.182 4.350 0.000 0.000 0.195 151 E C 1.737 178.444 176.600 0.178 0.000 0.991 151 E CA 1.181 57.722 56.400 0.235 0.000 0.810 151 E CB -0.099 29.762 29.700 0.269 0.000 0.742 151 E HN 0.214 nan 8.360 nan 0.000 0.466 152 M N 0.588 120.227 119.600 0.064 0.000 2.213 152 M HA -0.133 4.347 4.480 0.000 0.000 0.263 152 M C 1.513 177.773 176.300 -0.067 0.000 1.062 152 M CA 1.182 56.458 55.300 -0.040 0.000 1.105 152 M CB -0.954 31.607 32.600 -0.065 0.000 1.385 152 M HN 0.171 nan 8.290 nan 0.000 0.417 153 N N -0.324 118.377 118.700 0.003 0.000 2.106 153 N HA -0.175 4.565 4.740 0.000 0.000 0.188 153 N C 1.699 177.234 175.510 0.042 0.000 1.029 153 N CA 1.089 54.139 53.050 -0.001 0.000 0.848 153 N CB -0.826 37.680 38.487 0.031 0.000 1.007 153 N HN 0.337 nan 8.380 nan 0.000 0.423 154 Y N 1.786 122.075 120.300 -0.019 0.000 2.053 154 Y HA -0.199 4.351 4.550 0.000 0.000 0.277 154 Y C 2.338 178.235 175.900 -0.005 0.000 1.159 154 Y CA 1.254 59.356 58.100 0.004 0.000 1.125 154 Y CB -0.791 37.699 38.460 0.050 0.000 0.969 154 Y HN -0.046 nan 8.280 nan 0.000 0.492 155 I N 0.333 120.830 120.570 -0.122 0.000 2.361 155 I HA -0.275 3.895 4.170 0.000 0.000 0.251 155 I C 2.283 178.182 176.117 -0.364 0.000 1.133 155 I CA 1.232 62.363 61.300 -0.282 0.000 1.413 155 I CB -0.644 37.278 38.000 -0.130 0.000 1.073 155 I HN 0.382 nan 8.210 nan 0.000 0.424 156 I N 0.040 120.402 120.570 -0.345 0.000 2.286 156 I HA -0.304 3.866 4.170 0.000 0.000 0.248 156 I C 2.524 178.545 176.117 -0.161 0.000 1.115 156 I CA 1.266 62.325 61.300 -0.403 0.000 1.392 156 I CB -0.637 37.138 38.000 -0.375 0.000 1.065 156 I HN 0.277 nan 8.210 nan 0.000 0.418 157 A N 1.295 124.029 122.820 -0.143 0.000 1.855 157 A HA -0.155 4.165 4.320 0.000 0.000 0.215 157 A C 2.237 179.738 177.584 -0.138 0.000 1.191 157 A CA 1.161 53.142 52.037 -0.094 0.000 0.613 157 A CB -0.573 18.392 19.000 -0.059 0.000 0.829 157 A HN 0.249 nan 8.150 nan 0.000 0.442 158 I N 0.220 120.642 120.570 -0.247 0.000 2.118 158 I HA -0.279 3.891 4.170 0.000 0.000 0.241 158 I C 2.465 178.453 176.117 -0.215 0.000 1.070 158 I CA 1.651 62.804 61.300 -0.244 0.000 1.327 158 I CB -1.195 36.603 38.000 -0.337 0.000 1.034 158 I HN 0.316 nan 8.210 nan 0.000 0.405 159 I N 0.514 120.911 120.570 -0.288 0.000 2.361 159 I HA -0.273 3.898 4.170 0.000 0.000 0.251 159 I C 2.401 178.399 176.117 -0.199 0.000 1.133 159 I CA 1.210 62.298 61.300 -0.353 0.000 1.413 159 I CB -0.329 37.344 38.000 -0.544 0.000 1.073 159 I HN 0.290 nan 8.210 nan 0.000 0.424 160 E N 0.602 120.744 120.200 -0.096 0.000 2.110 160 E HA -0.228 4.123 4.350 0.000 0.000 0.193 160 E C 1.980 178.546 176.600 -0.057 0.000 0.988 160 E CA 1.093 57.458 56.400 -0.059 0.000 0.804 160 E CB 0.015 29.707 29.700 -0.013 0.000 0.745 160 E HN 0.526 nan 8.360 nan 0.000 0.458 161 E N 0.202 120.363 120.200 -0.064 0.000 2.216 161 E HA -0.075 4.275 4.350 0.000 0.000 0.192 161 E C 0.334 176.910 176.600 -0.040 0.000 0.988 161 E CA 0.606 56.980 56.400 -0.043 0.000 0.834 161 E CB 0.283 29.959 29.700 -0.040 0.000 0.772 161 E HN 0.197 nan 8.360 nan 0.000 0.479 162 Q N 0.282 120.041 119.800 -0.069 0.000 3.230 162 Q HA 0.132 4.472 4.340 0.000 0.000 0.303 162 Q C -2.210 173.739 176.000 -0.086 0.000 0.884 162 Q CA -1.164 54.604 55.803 -0.058 0.000 0.859 162 Q CB 1.319 30.028 28.738 -0.049 0.000 1.432 162 Q HN 0.089 nan 8.270 nan 0.000 0.403 163 P HA -0.116 nan 4.420 nan 0.000 0.239 163 P C 0.270 177.669 177.300 0.165 0.000 1.184 163 P CA 0.789 63.935 63.100 0.077 0.000 0.760 163 P CB 0.409 32.164 31.700 0.091 0.000 0.884 164 K N -0.342 120.051 120.400 -0.011 0.000 2.478 164 K HA 0.150 4.470 4.320 0.000 0.000 0.205 164 K C 0.369 176.762 176.600 -0.346 0.000 1.033 164 K CA -0.336 55.855 56.287 -0.160 0.000 1.091 164 K CB 0.006 32.526 32.500 0.034 0.000 0.844 164 K HN 0.077 nan 8.250 nan 0.000 0.507 165 N N 0.780 119.330 118.700 -0.250 0.000 2.414 165 N HA 0.052 4.792 4.740 0.000 0.000 0.256 165 N C 0.590 176.018 175.510 -0.135 0.000 1.029 165 N CA 0.000 52.973 53.050 -0.129 0.000 0.948 165 N CB 0.517 38.969 38.487 -0.059 0.000 1.102 165 N HN -0.051 nan 8.380 nan 0.000 0.496 166 Y N 2.674 122.969 120.300 -0.009 0.000 2.128 166 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 166 Y C 2.068 178.006 175.900 0.063 0.000 1.154 166 Y CA 1.585 59.744 58.100 0.097 0.000 1.149 166 Y CB 0.062 38.598 38.460 0.127 0.000 0.976 166 Y HN 0.571 nan 8.280 nan 0.000 0.505 167 Q N -0.312 119.577 119.800 0.147 0.000 2.135 167 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 167 Q C 2.519 178.282 176.000 -0.395 0.000 0.981 167 Q CA 1.981 57.752 55.803 -0.054 0.000 0.856 167 Q CB -1.005 27.710 28.738 -0.037 0.000 0.902 167 Q HN 0.576 nan 8.270 nan 0.000 0.425 168 V N -3.627 116.009 119.914 -0.462 0.000 2.453 168 V HA -0.127 3.993 4.120 0.000 0.000 0.247 168 V C 1.594 177.417 176.094 -0.451 0.000 1.048 168 V CA 1.246 63.129 62.300 -0.696 0.000 1.049 168 V CB -0.967 30.497 31.823 -0.599 0.000 0.672 168 V HN 0.346 nan 8.190 nan 0.000 0.457 169 W N 0.248 121.393 121.300 -0.259 0.000 2.436 169 W HA 0.042 4.702 4.660 0.000 0.000 0.284 169 W C 2.628 179.061 176.519 -0.145 0.000 1.225 169 W CA 1.376 58.599 57.345 -0.203 0.000 1.271 169 W CB -0.407 28.985 29.460 -0.114 0.000 1.114 169 W HN 0.458 nan 8.180 nan 0.000 0.559 170 H N -1.447 117.651 119.070 0.047 0.000 2.326 170 H HA -0.212 4.344 4.556 0.000 0.000 0.301 170 H C 2.119 177.374 175.328 -0.121 0.000 1.081 170 H CA 2.487 58.520 56.048 -0.025 0.000 1.334 170 H CB -0.575 29.187 29.762 0.000 0.000 1.385 170 H HN 0.138 nan 8.280 nan 0.000 0.504 171 H N 0.361 119.210 119.070 -0.369 0.000 2.319 171 H HA -0.098 4.458 4.556 0.000 0.000 0.299 171 H C 2.606 177.683 175.328 -0.418 0.000 1.092 171 H CA 2.140 57.922 56.048 -0.443 0.000 1.302 171 H CB -0.119 29.303 29.762 -0.567 0.000 1.373 171 H HN 0.263 nan 8.280 nan 0.000 0.497 172 R N 0.203 120.495 120.500 -0.346 0.000 2.096 172 R HA -0.131 4.210 4.340 0.000 0.000 0.235 172 R C 2.534 178.691 176.300 -0.239 0.000 1.127 172 R CA 1.536 57.434 56.100 -0.337 0.000 0.968 172 R CB -0.160 29.912 30.300 -0.380 0.000 0.861 172 R HN 0.315 nan 8.270 nan 0.000 0.440 173 R N 0.012 120.381 120.500 -0.219 0.000 2.092 173 R HA -0.079 4.261 4.340 0.000 0.000 0.231 173 R C 2.048 178.077 176.300 -0.451 0.000 1.119 173 R CA 1.399 57.302 56.100 -0.329 0.000 0.970 173 R CB -0.060 29.916 30.300 -0.541 0.000 0.864 173 R HN 0.108 nan 8.270 nan 0.000 0.440 174 V N 1.316 120.866 119.914 -0.606 0.000 2.343 174 V HA -0.245 3.875 4.120 0.000 0.000 0.247 174 V C 2.330 177.918 176.094 -0.844 0.000 1.051 174 V CA 1.607 63.464 62.300 -0.738 0.000 1.036 174 V CB -0.377 30.892 31.823 -0.924 0.000 0.654 174 V HN 0.338 nan 8.190 nan 0.000 0.451 175 L N -0.478 120.313 121.223 -0.721 0.000 2.017 175 L HA -0.142 4.198 4.340 0.000 0.000 0.208 175 L C 2.491 179.316 176.870 -0.075 0.000 1.073 175 L CA 1.155 55.732 54.840 -0.438 0.000 0.745 175 L CB -0.671 41.177 42.059 -0.351 0.000 0.894 175 L HN 0.194 nan 8.230 nan 0.000 0.432 176 V N -0.103 119.809 119.914 -0.003 0.000 2.407 176 V HA -0.275 3.845 4.120 0.000 0.000 0.248 176 V C 2.346 178.657 176.094 0.362 0.000 1.055 176 V CA 1.759 64.172 62.300 0.188 0.000 1.049 176 V CB -0.493 31.534 31.823 0.340 0.000 0.662 176 V HN 0.460 nan 8.190 nan 0.000 0.455 177 E N -1.051 119.369 120.200 0.366 0.000 2.047 177 E HA -0.219 4.131 4.350 0.000 0.000 0.191 177 E C 2.119 178.977 176.600 0.429 0.000 0.987 177 E CA 1.564 58.228 56.400 0.441 0.000 0.799 177 E CB -0.191 29.701 29.700 0.319 0.000 0.752 177 E HN 0.638 nan 8.360 nan 0.000 0.449 178 W N 0.933 122.308 121.300 0.126 0.000 2.333 178 W HA -0.129 4.531 4.660 0.000 0.000 0.316 178 W C 2.037 178.605 176.519 0.082 0.000 1.215 178 W CA 0.805 58.197 57.345 0.079 0.000 1.278 178 W CB -1.019 28.462 29.460 0.036 0.000 1.154 178 W HN 0.098 nan 8.180 nan 0.000 0.486 179 L N 0.391 121.811 121.223 0.328 0.000 2.376 179 L HA -0.080 4.261 4.340 0.000 0.000 0.219 179 L C 1.221 178.202 176.870 0.185 0.000 1.133 179 L CA 0.788 55.746 54.840 0.197 0.000 0.816 179 L CB -0.714 41.423 42.059 0.130 0.000 0.933 179 L HN -0.088 nan 8.230 nan 0.000 0.449 180 K N 0.561 121.126 120.400 0.273 0.000 3.020 180 K HA -0.227 4.093 4.320 0.000 0.000 0.266 180 K C -0.190 176.554 176.600 0.240 0.000 1.067 180 K CA 0.852 57.359 56.287 0.366 0.000 0.780 180 K CB -1.690 30.964 32.500 0.256 0.000 1.220 180 K HN 0.366 nan 8.250 nan 0.000 0.483 181 D N 0.285 120.713 120.400 0.046 0.000 2.453 181 D HA 0.252 4.892 4.640 0.000 0.000 0.238 181 D C -1.666 174.432 176.300 -0.336 0.000 1.088 181 D CA -1.999 51.933 54.000 -0.113 0.000 0.854 181 D CB 1.278 42.056 40.800 -0.038 0.000 1.076 181 D HN -0.061 nan 8.370 nan 0.000 0.533 182 P HA 0.045 nan 4.420 nan 0.000 0.275 182 P C 1.042 178.150 177.300 -0.319 0.000 1.310 182 P CA 0.012 62.719 63.100 -0.654 0.000 0.904 182 P CB 0.349 31.302 31.700 -1.245 0.000 1.381 183 S N 1.802 117.370 115.700 -0.221 0.000 2.413 183 S HA -0.271 4.199 4.470 0.000 0.000 0.237 183 S C 1.777 176.320 174.600 -0.095 0.000 1.044 183 S CA 1.810 59.933 58.200 -0.130 0.000 1.024 183 S CB -1.307 61.840 63.200 -0.088 0.000 0.829 183 S HN 0.485 nan 8.310 nan 0.000 0.475 184 Q N -0.770 118.979 119.800 -0.086 0.000 2.217 184 Q HA 0.329 4.669 4.340 0.000 0.000 0.217 184 Q C 1.161 177.166 176.000 0.009 0.000 0.844 184 Q CA -0.290 55.488 55.803 -0.041 0.000 0.957 184 Q CB 0.155 28.867 28.738 -0.044 0.000 1.127 184 Q HN 0.299 nan 8.270 nan 0.000 0.503 185 E N 2.050 122.247 120.200 -0.006 0.000 2.017 185 E HA -0.104 4.246 4.350 0.000 0.000 0.193 185 E C 2.064 178.726 176.600 0.104 0.000 0.997 185 E CA 1.013 57.477 56.400 0.107 0.000 0.804 185 E CB -0.314 29.428 29.700 0.070 0.000 0.757 185 E HN 0.386 nan 8.360 nan 0.000 0.448 186 L N 0.849 122.056 121.223 -0.028 0.000 2.043 186 L HA -0.224 4.116 4.340 0.000 0.000 0.212 186 L C 2.654 179.450 176.870 -0.125 0.000 1.075 186 L CA 1.585 56.356 54.840 -0.114 0.000 0.752 186 L CB -0.463 41.491 42.059 -0.175 0.000 0.891 186 L HN 0.228 nan 8.230 nan 0.000 0.432 187 E N 0.051 120.218 120.200 -0.054 0.000 2.072 187 E HA -0.253 4.097 4.350 0.000 0.000 0.191 187 E C 2.170 178.776 176.600 0.011 0.000 0.985 187 E CA 1.071 57.449 56.400 -0.037 0.000 0.801 187 E CB -0.103 29.593 29.700 -0.005 0.000 0.750 187 E HN 0.359 nan 8.360 nan 0.000 0.452 188 F N 1.570 121.482 119.950 -0.064 0.000 2.095 188 F HA -0.185 4.342 4.527 0.000 0.000 0.298 188 F C 1.918 177.696 175.800 -0.035 0.000 1.104 188 F CA 1.566 59.535 58.000 -0.053 0.000 1.232 188 F CB -0.320 38.648 39.000 -0.054 0.000 0.987 188 F HN 0.003 nan 8.300 nan 0.000 0.475 189 I N 0.434 120.893 120.570 -0.184 0.000 2.226 189 I HA -0.311 3.859 4.170 0.000 0.000 0.245 189 I C 2.703 178.635 176.117 -0.309 0.000 1.100 189 I CA 1.231 62.368 61.300 -0.272 0.000 1.374 189 I CB -1.008 36.940 38.000 -0.087 0.000 1.057 189 I HN 0.272 nan 8.210 nan 0.000 0.413 190 A N 0.517 123.193 122.820 -0.240 0.000 1.978 190 A HA -0.243 4.077 4.320 0.000 0.000 0.220 190 A C 1.906 179.424 177.584 -0.111 0.000 1.170 190 A CA 2.101 54.053 52.037 -0.140 0.000 0.636 190 A CB -0.531 18.398 19.000 -0.118 0.000 0.810 190 A HN 0.367 nan 8.150 nan 0.000 0.448 191 D N 0.049 120.348 120.400 -0.168 0.000 2.097 191 D HA -0.096 4.544 4.640 0.000 0.000 0.197 191 D C 1.917 178.103 176.300 -0.191 0.000 0.984 191 D CA 0.890 54.801 54.000 -0.147 0.000 0.826 191 D CB -0.298 40.419 40.800 -0.138 0.000 0.973 191 D HN 0.334 nan 8.370 nan 0.000 0.460 192 I N 0.961 121.332 120.570 -0.332 0.000 2.226 192 I HA -0.182 3.988 4.170 0.000 0.000 0.245 192 I C 2.302 178.328 176.117 -0.151 0.000 1.100 192 I CA 0.730 61.873 61.300 -0.263 0.000 1.374 192 I CB -0.863 36.945 38.000 -0.319 0.000 1.057 192 I HN 0.063 nan 8.210 nan 0.000 0.413 193 L N 0.569 121.681 121.223 -0.186 0.000 2.633 193 L HA -0.143 4.197 4.340 0.000 0.000 0.235 193 L C 1.954 178.795 176.870 -0.049 0.000 1.163 193 L CA 0.445 55.197 54.840 -0.147 0.000 0.859 193 L CB -0.566 41.348 42.059 -0.242 0.000 0.973 193 L HN 0.334 nan 8.230 nan 0.000 0.451 194 N N 0.327 118.997 118.700 -0.050 0.000 2.395 194 N HA -0.100 4.641 4.740 0.000 0.000 0.175 194 N C 1.604 177.110 175.510 -0.007 0.000 1.029 194 N CA 0.661 53.701 53.050 -0.017 0.000 0.897 194 N CB 0.297 38.773 38.487 -0.020 0.000 0.991 194 N HN 0.581 nan 8.380 nan 0.000 0.441 195 Q N -0.544 119.246 119.800 -0.017 0.000 2.360 195 Q HA 0.132 4.472 4.340 0.000 0.000 0.202 195 Q C -0.804 175.207 176.000 0.018 0.000 0.915 195 Q CA 0.332 56.134 55.803 -0.001 0.000 0.943 195 Q CB 0.573 29.306 28.738 -0.009 0.000 1.064 195 Q HN -0.114 nan 8.270 nan 0.000 0.511 196 D N -0.354 120.060 120.400 0.024 0.000 2.229 196 D HA 0.129 4.770 4.640 0.000 0.000 0.209 196 D C -0.504 175.839 176.300 0.073 0.000 1.295 196 D CA 0.055 54.087 54.000 0.054 0.000 0.913 196 D CB 0.654 41.492 40.800 0.064 0.000 1.581 196 D HN 0.068 nan 8.370 nan 0.000 0.502 197 A N 3.208 126.093 122.820 0.107 0.000 2.239 197 A HA -0.011 4.309 4.320 0.000 0.000 0.209 197 A C 1.322 179.137 177.584 0.385 0.000 1.171 197 A CA 0.756 52.907 52.037 0.190 0.000 0.768 197 A CB 0.069 19.169 19.000 0.168 0.000 0.790 197 A HN 0.389 nan 8.150 nan 0.000 0.478 198 K N -0.137 120.438 120.400 0.291 0.000 2.469 198 K HA 0.084 4.404 4.320 0.000 0.000 0.204 198 K C 0.022 176.809 176.600 0.311 0.000 1.047 198 K CA -0.422 56.064 56.287 0.332 0.000 1.072 198 K CB 0.283 32.893 32.500 0.183 0.000 0.863 198 K HN 0.286 nan 8.250 nan 0.000 0.530 199 N N 1.461 120.298 118.700 0.228 0.000 2.417 199 N HA -0.127 4.613 4.740 0.000 0.000 0.272 199 N C 0.484 176.090 175.510 0.161 0.000 1.304 199 N CA 0.517 53.657 53.050 0.150 0.000 0.906 199 N CB 0.237 38.762 38.487 0.064 0.000 1.135 199 N HN 0.199 nan 8.380 nan 0.000 0.483 200 Y N 4.677 124.972 120.300 -0.009 0.000 2.224 200 Y HA -0.227 4.324 4.550 0.000 0.000 0.289 200 Y C 2.095 177.827 175.900 -0.279 0.000 1.146 200 Y CA 1.641 59.681 58.100 -0.099 0.000 1.182 200 Y CB 0.042 38.372 38.460 -0.217 0.000 0.983 200 Y HN 0.712 nan 8.280 nan 0.000 0.524 201 H N -1.134 117.802 119.070 -0.223 0.000 2.352 201 H HA -0.169 4.387 4.556 0.000 0.000 0.299 201 H C 2.312 176.954 175.328 -1.143 0.000 1.097 201 H CA 1.288 56.884 56.048 -0.752 0.000 1.311 201 H CB -0.614 28.466 29.762 -1.137 0.000 1.377 201 H HN 0.498 nan 8.280 nan 0.000 0.504 202 A N 0.835 123.180 122.820 -0.791 0.000 1.855 202 A HA -0.166 4.154 4.320 0.000 0.000 0.215 202 A C 2.308 179.611 177.584 -0.469 0.000 1.191 202 A CA 1.256 52.857 52.037 -0.727 0.000 0.613 202 A CB -1.211 17.529 19.000 -0.432 0.000 0.829 202 A HN 0.434 nan 8.150 nan 0.000 0.442 203 W N -0.263 120.863 121.300 -0.290 0.000 2.363 203 W HA -0.135 4.525 4.660 0.000 0.000 0.296 203 W C 2.655 178.992 176.519 -0.303 0.000 1.212 203 W CA 1.421 58.605 57.345 -0.268 0.000 1.260 203 W CB -0.130 29.130 29.460 -0.333 0.000 1.131 203 W HN 0.471 nan 8.180 nan 0.000 0.530 204 Q N -0.539 119.175 119.800 -0.144 0.000 2.046 204 Q HA -0.285 4.056 4.340 0.000 0.000 0.200 204 Q C 2.076 178.076 176.000 -0.001 0.000 0.975 204 Q CA 1.968 57.702 55.803 -0.115 0.000 0.836 204 Q CB -0.357 28.326 28.738 -0.091 0.000 0.896 204 Q HN 0.385 nan 8.270 nan 0.000 0.428 205 H N 0.016 119.006 119.070 -0.133 0.000 2.387 205 H HA -0.054 4.502 4.556 0.000 0.000 0.299 205 H C 2.097 177.526 175.328 0.168 0.000 1.090 205 H CA 1.836 57.924 56.048 0.067 0.000 1.332 205 H CB 0.152 29.954 29.762 0.067 0.000 1.386 205 H HN 0.070 nan 8.280 nan 0.000 0.516 206 R N 0.081 120.625 120.500 0.073 0.000 2.073 206 R HA -0.143 4.197 4.340 0.000 0.000 0.234 206 R C 2.285 178.580 176.300 -0.008 0.000 1.134 206 R CA 1.870 57.978 56.100 0.013 0.000 0.952 206 R CB -0.047 30.221 30.300 -0.054 0.000 0.850 206 R HN 0.518 nan 8.270 nan 0.000 0.433 207 Q N -1.054 118.712 119.800 -0.056 0.000 2.170 207 Q HA -0.226 4.114 4.340 0.000 0.000 0.203 207 Q C 1.674 177.686 176.000 0.020 0.000 0.976 207 Q CA 1.646 57.330 55.803 -0.198 0.000 0.858 207 Q CB -0.188 28.184 28.738 -0.611 0.000 0.907 207 Q HN 0.462 nan 8.270 nan 0.000 0.433 208 W N 0.533 121.771 121.300 -0.103 0.000 2.378 208 W HA -0.194 4.466 4.660 0.000 0.000 0.313 208 W C 1.829 178.329 176.519 -0.032 0.000 1.197 208 W CA 1.272 58.585 57.345 -0.054 0.000 1.304 208 W CB -0.482 28.924 29.460 -0.090 0.000 1.148 208 W HN -0.191 nan 8.180 nan 0.000 0.494 209 V N 1.650 121.427 119.914 -0.229 0.000 2.255 209 V HA -0.365 3.755 4.120 0.000 0.000 0.247 209 V C 2.344 178.259 176.094 -0.298 0.000 1.051 209 V CA 2.383 64.446 62.300 -0.394 0.000 1.018 209 V CB -1.088 30.617 31.823 -0.197 0.000 0.641 209 V HN 0.250 nan 8.190 nan 0.000 0.445 210 I N -0.472 119.934 120.570 -0.273 0.000 2.194 210 I HA -0.363 3.807 4.170 0.000 0.000 0.246 210 I C 2.648 178.368 176.117 -0.662 0.000 1.093 210 I CA 2.135 63.154 61.300 -0.468 0.000 1.355 210 I CB -0.332 37.405 38.000 -0.438 0.000 1.046 210 I HN 0.393 nan 8.210 nan 0.000 0.413 211 Q N 0.762 120.331 119.800 -0.386 0.000 2.020 211 Q HA -0.258 4.082 4.340 0.000 0.000 0.198 211 Q C 2.084 177.958 176.000 -0.210 0.000 0.974 211 Q CA 1.643 57.348 55.803 -0.164 0.000 0.829 211 Q CB 0.004 28.823 28.738 0.135 0.000 0.894 211 Q HN 0.252 nan 8.270 nan 0.000 0.433 212 E N -0.463 119.476 120.200 -0.435 0.000 2.118 212 E HA -0.156 4.194 4.350 0.000 0.000 0.195 212 E C 0.352 176.508 176.600 -0.740 0.000 0.992 212 E CA 1.311 57.313 56.400 -0.663 0.000 0.804 212 E CB -0.025 28.953 29.700 -1.203 0.000 0.741 212 E HN 0.434 nan 8.360 nan 0.000 0.458 213 F N 0.213 119.939 119.950 -0.373 0.000 2.668 213 F HA 0.291 4.818 4.527 0.000 0.000 0.301 213 F C -0.038 175.641 175.800 -0.201 0.000 1.106 213 F CA -0.077 57.775 58.000 -0.247 0.000 1.289 213 F CB -0.226 38.622 39.000 -0.253 0.000 1.006 213 F HN -0.118 nan 8.300 nan 0.000 0.535 214 R N 0.677 121.118 120.500 -0.099 0.000 2.965 214 R HA -0.227 4.113 4.340 0.000 0.000 0.245 214 R C -1.624 174.583 176.300 -0.155 0.000 0.861 214 R CA 0.583 56.644 56.100 -0.066 0.000 0.614 214 R CB -2.473 27.924 30.300 0.161 0.000 1.229 214 R HN 0.535 nan 8.270 nan 0.000 0.503 215 L N 1.590 122.552 121.223 -0.435 0.000 3.047 215 L HA 0.301 4.641 4.340 0.000 0.000 0.242 215 L C 0.560 177.236 176.870 -0.323 0.000 1.315 215 L CA -0.731 53.943 54.840 -0.277 0.000 1.042 215 L CB -0.158 41.765 42.059 -0.227 0.000 1.420 215 L HN 0.432 nan 8.230 nan 0.000 0.517 216 W N -0.446 120.836 121.300 -0.029 0.000 2.476 216 W HA -0.044 4.616 4.660 0.000 0.000 0.281 216 W C 1.895 178.393 176.519 -0.036 0.000 1.230 216 W CA -0.009 57.309 57.345 -0.046 0.000 1.287 216 W CB -0.159 29.246 29.460 -0.092 0.000 1.108 216 W HN 0.316 nan 8.180 nan 0.000 0.567 217 D N 0.876 121.380 120.400 0.173 0.000 2.565 217 D HA -0.280 4.360 4.640 0.000 0.000 0.189 217 D C 1.014 177.352 176.300 0.063 0.000 1.052 217 D CA 2.095 56.149 54.000 0.090 0.000 0.889 217 D CB -0.766 40.064 40.800 0.051 0.000 0.911 217 D HN 0.312 nan 8.370 nan 0.000 0.464 218 N N -0.789 117.941 118.700 0.050 0.000 2.184 218 N HA 0.009 4.749 4.740 0.000 0.000 0.206 218 N C 1.181 176.741 175.510 0.082 0.000 1.151 218 N CA -0.024 53.054 53.050 0.047 0.000 0.878 218 N CB 0.622 39.122 38.487 0.021 0.000 1.014 218 N HN 0.029 nan 8.380 nan 0.000 0.512 219 E N 0.876 121.139 120.200 0.105 0.000 2.051 219 E HA -0.074 4.276 4.350 0.000 0.000 0.192 219 E C 1.561 178.271 176.600 0.183 0.000 0.991 219 E CA 0.752 57.256 56.400 0.172 0.000 0.799 219 E CB -0.217 29.605 29.700 0.203 0.000 0.748 219 E HN 0.195 nan 8.360 nan 0.000 0.449 220 L N 0.905 122.194 121.223 0.110 0.000 2.187 220 L HA -0.180 4.160 4.340 0.000 0.000 0.213 220 L C 2.255 179.125 176.870 -0.000 0.000 1.100 220 L CA 1.858 56.715 54.840 0.029 0.000 0.765 220 L CB -0.455 41.585 42.059 -0.031 0.000 0.904 220 L HN 0.272 nan 8.230 nan 0.000 0.437 221 Q N -2.166 117.660 119.800 0.043 0.000 2.096 221 Q HA -0.240 4.100 4.340 0.000 0.000 0.197 221 Q C 2.199 178.245 176.000 0.077 0.000 0.964 221 Q CA 1.397 57.220 55.803 0.033 0.000 0.838 221 Q CB -0.285 28.480 28.738 0.045 0.000 0.906 221 Q HN 0.612 nan 8.270 nan 0.000 0.444 222 Y N 0.676 120.979 120.300 0.006 0.000 2.165 222 Y HA -0.238 4.312 4.550 0.000 0.000 0.286 222 Y C 1.980 177.898 175.900 0.029 0.000 1.155 222 Y CA 1.399 59.513 58.100 0.024 0.000 1.164 222 Y CB -0.405 38.084 38.460 0.048 0.000 0.978 222 Y HN -0.080 nan 8.280 nan 0.000 0.513 223 V N 0.571 120.501 119.914 0.027 0.000 2.255 223 V HA -0.329 3.791 4.120 0.000 0.000 0.247 223 V C 2.169 178.147 176.094 -0.194 0.000 1.051 223 V CA 2.312 64.548 62.300 -0.107 0.000 1.018 223 V CB -0.711 31.069 31.823 -0.071 0.000 0.641 223 V HN 0.377 nan 8.190 nan 0.000 0.445 224 D N -0.634 119.676 120.400 -0.150 0.000 2.158 224 D HA -0.238 4.402 4.640 0.000 0.000 0.197 224 D C 2.179 178.421 176.300 -0.097 0.000 0.995 224 D CA 1.716 55.644 54.000 -0.120 0.000 0.846 224 D CB -0.193 40.547 40.800 -0.101 0.000 0.941 224 D HN 0.614 nan 8.370 nan 0.000 0.456 225 Q N 0.271 120.003 119.800 -0.114 0.000 2.079 225 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 225 Q C 2.384 178.291 176.000 -0.155 0.000 0.974 225 Q CA 0.727 56.463 55.803 -0.111 0.000 0.840 225 Q CB -0.077 28.603 28.738 -0.095 0.000 0.898 225 Q HN 0.287 nan 8.270 nan 0.000 0.430 226 L N 0.528 121.597 121.223 -0.257 0.000 2.156 226 L HA -0.117 4.223 4.340 0.000 0.000 0.208 226 L C 2.378 179.157 176.870 -0.150 0.000 1.095 226 L CA 0.505 55.212 54.840 -0.221 0.000 0.770 226 L CB -0.217 41.673 42.059 -0.282 0.000 0.914 226 L HN 0.326 nan 8.230 nan 0.000 0.439 227 L N -0.618 120.492 121.223 -0.187 0.000 2.362 227 L HA -0.174 4.166 4.340 0.000 0.000 0.219 227 L C 2.643 179.460 176.870 -0.088 0.000 1.134 227 L CA 0.706 55.433 54.840 -0.189 0.000 0.807 227 L CB -0.301 41.569 42.059 -0.316 0.000 0.927 227 L HN 0.093 nan 8.230 nan 0.000 0.447 228 K N -0.619 119.740 120.400 -0.069 0.000 2.186 228 K HA -0.038 4.282 4.320 0.000 0.000 0.202 228 K C 1.762 178.350 176.600 -0.021 0.000 1.052 228 K CA 0.679 56.946 56.287 -0.033 0.000 0.965 228 K CB -0.105 32.380 32.500 -0.025 0.000 0.746 228 K HN 0.494 nan 8.250 nan 0.000 0.457 229 E N 0.176 120.357 120.200 -0.031 0.000 2.208 229 E HA -0.084 4.266 4.350 0.000 0.000 0.193 229 E C 0.053 176.657 176.600 0.006 0.000 0.988 229 E CA 0.989 57.380 56.400 -0.013 0.000 0.828 229 E CB 0.220 29.907 29.700 -0.023 0.000 0.763 229 E HN 0.241 nan 8.360 nan 0.000 0.478 230 D N -0.516 119.888 120.400 0.007 0.000 2.492 230 D HA -0.050 4.590 4.640 0.000 0.000 0.229 230 D C -0.013 176.320 176.300 0.056 0.000 1.345 230 D CA -0.162 53.860 54.000 0.037 0.000 0.912 230 D CB 0.672 41.499 40.800 0.046 0.000 1.526 230 D HN -0.113 nan 8.370 nan 0.000 0.505 231 V N 4.254 124.216 119.914 0.080 0.000 3.186 231 V HA -0.026 4.094 4.120 0.000 0.000 0.270 231 V C 1.640 177.909 176.094 0.293 0.000 1.149 231 V CA 1.547 63.946 62.300 0.166 0.000 1.160 231 V CB -0.345 31.567 31.823 0.148 0.000 0.758 231 V HN 0.435 nan 8.190 nan 0.000 0.516 232 R N 0.293 120.901 120.500 0.179 0.000 2.317 232 R HA 0.126 4.466 4.340 0.000 0.000 0.208 232 R C 0.700 177.090 176.300 0.151 0.000 0.914 232 R CA -0.162 56.029 56.100 0.151 0.000 1.060 232 R CB -0.134 30.228 30.300 0.104 0.000 1.015 232 R HN 0.395 nan 8.270 nan 0.000 0.498 233 N N 1.662 120.458 118.700 0.161 0.000 2.400 233 N HA -0.067 4.673 4.740 0.000 0.000 0.267 233 N C 0.451 176.050 175.510 0.148 0.000 1.208 233 N CA 0.261 53.378 53.050 0.111 0.000 0.951 233 N CB 0.620 39.147 38.487 0.066 0.000 1.227 233 N HN 0.055 nan 8.380 nan 0.000 0.488 234 N N 2.008 120.764 118.700 0.094 0.000 2.205 234 N HA -0.125 4.615 4.740 0.000 0.000 0.186 234 N C 1.102 176.582 175.510 -0.050 0.000 1.015 234 N CA 1.432 54.523 53.050 0.069 0.000 0.862 234 N CB 0.250 38.741 38.487 0.005 0.000 0.986 234 N HN 0.391 nan 8.380 nan 0.000 0.429 235 S N -0.901 114.670 115.700 -0.214 0.000 2.382 235 S HA -0.084 4.386 4.470 0.000 0.000 0.228 235 S C 1.971 176.072 174.600 -0.833 0.000 1.027 235 S CA 1.044 58.870 58.200 -0.624 0.000 0.991 235 S CB -0.270 62.383 63.200 -0.912 0.000 0.823 235 S HN 0.188 nan 8.310 nan 0.000 0.469 236 V N -0.108 119.474 119.914 -0.554 0.000 2.427 236 V HA -0.130 3.990 4.120 0.000 0.000 0.248 236 V C 1.863 177.741 176.094 -0.361 0.000 1.051 236 V CA 1.273 63.279 62.300 -0.489 0.000 1.048 236 V CB -0.787 30.855 31.823 -0.301 0.000 0.666 236 V HN 0.567 nan 8.190 nan 0.000 0.456 237 W N 0.537 121.691 121.300 -0.243 0.000 2.374 237 W HA -0.155 4.505 4.660 0.000 0.000 0.288 237 W C 2.499 178.937 176.519 -0.133 0.000 1.218 237 W CA 1.695 58.907 57.345 -0.221 0.000 1.245 237 W CB -0.474 28.877 29.460 -0.182 0.000 1.126 237 W HN 0.309 nan 8.180 nan 0.000 0.545 238 N N 0.110 118.841 118.700 0.051 0.000 2.171 238 N HA -0.224 4.516 4.740 0.000 0.000 0.184 238 N C 1.726 177.293 175.510 0.095 0.000 1.021 238 N CA 1.603 54.689 53.050 0.060 0.000 0.854 238 N CB -0.378 38.056 38.487 -0.088 0.000 0.994 238 N HN 0.001 nan 8.380 nan 0.000 0.426 239 Q N 0.822 120.566 119.800 -0.094 0.000 2.135 239 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 239 Q C 2.085 178.228 176.000 0.239 0.000 0.981 239 Q CA 1.420 57.268 55.803 0.076 0.000 0.856 239 Q CB -0.239 28.463 28.738 -0.061 0.000 0.902 239 Q HN 0.343 nan 8.270 nan 0.000 0.425 240 R N -1.016 119.532 120.500 0.079 0.000 2.070 240 R HA -0.207 4.133 4.340 0.000 0.000 0.233 240 R C 2.366 178.828 176.300 0.271 0.000 1.137 240 R CA 1.675 57.809 56.100 0.057 0.000 0.945 240 R CB -0.568 29.600 30.300 -0.219 0.000 0.845 240 R HN 0.513 nan 8.270 nan 0.000 0.430 241 H N -0.137 119.148 119.070 0.358 0.000 2.387 241 H HA -0.187 4.369 4.556 0.000 0.000 0.299 241 H C 1.860 177.428 175.328 0.400 0.000 1.090 241 H CA 1.900 58.268 56.048 0.532 0.000 1.332 241 H CB -0.309 29.769 29.762 0.527 0.000 1.386 241 H HN 0.245 nan 8.280 nan 0.000 0.516 242 F N 1.275 121.451 119.950 0.378 0.000 2.069 242 F HA -0.228 4.299 4.527 0.000 0.000 0.298 242 F C 2.424 178.384 175.800 0.266 0.000 1.113 242 F CA 1.735 59.927 58.000 0.320 0.000 1.214 242 F CB -0.949 38.220 39.000 0.281 0.000 0.978 242 F HN -0.032 nan 8.300 nan 0.000 0.474 243 V N 1.296 121.283 119.914 0.122 0.000 2.233 243 V HA -0.344 3.776 4.120 0.000 0.000 0.247 243 V C 2.567 178.529 176.094 -0.220 0.000 1.050 243 V CA 2.388 64.685 62.300 -0.004 0.000 1.010 243 V CB -0.769 31.147 31.823 0.154 0.000 0.637 243 V HN 0.425 nan 8.190 nan 0.000 0.444 244 I N 1.190 121.662 120.570 -0.164 0.000 2.127 244 I HA -0.268 3.902 4.170 0.000 0.000 0.241 244 I C 2.618 178.476 176.117 -0.433 0.000 1.075 244 I CA 2.115 63.208 61.300 -0.346 0.000 1.334 244 I CB -0.640 37.093 38.000 -0.446 0.000 1.040 244 I HN 0.509 nan 8.210 nan 0.000 0.405 245 S N 0.208 115.726 115.700 -0.302 0.000 2.474 245 S HA -0.078 4.392 4.470 0.000 0.000 0.235 245 S C 1.429 175.856 174.600 -0.289 0.000 0.997 245 S CA 0.818 58.892 58.200 -0.209 0.000 0.949 245 S CB -0.390 62.760 63.200 -0.084 0.000 0.766 245 S HN 0.440 nan 8.310 nan 0.000 0.517 246 N N 1.218 119.619 118.700 -0.499 0.000 2.230 246 N HA 0.139 4.880 4.740 0.000 0.000 0.202 246 N C 0.948 175.874 175.510 -0.973 0.000 1.119 246 N CA 1.007 53.589 53.050 -0.780 0.000 0.851 246 N CB 0.897 38.606 38.487 -1.296 0.000 0.990 246 N HN 0.822 nan 8.380 nan 0.000 0.497 247 T N -3.658 110.488 114.554 -0.680 0.000 2.977 247 T HA -0.015 4.335 4.350 0.000 0.000 0.152 247 T C 1.836 176.318 174.700 -0.364 0.000 0.867 247 T CA 0.719 62.481 62.100 -0.564 0.000 0.917 247 T CB -0.522 68.052 68.868 -0.489 0.000 2.051 247 T HN -0.017 nan 8.240 nan 0.000 0.350 248 T N -0.048 114.314 114.554 -0.320 0.000 2.867 248 T HA 0.406 4.756 4.350 0.000 0.000 0.268 248 T C 1.541 176.086 174.700 -0.258 0.000 1.057 248 T CA 1.196 63.142 62.100 -0.258 0.000 1.136 248 T CB -1.386 67.334 68.868 -0.246 0.000 0.874 248 T HN 1.838 nan 8.240 nan 0.000 0.466 249 G N 0.360 108.960 108.800 -0.333 0.000 2.796 249 G HA2 -0.168 3.792 3.960 0.000 0.000 0.571 249 G HA3 -0.168 3.792 3.960 0.000 0.000 0.571 249 G C -0.249 174.449 174.900 -0.336 0.000 1.370 249 G CA -0.130 44.817 45.100 -0.256 0.000 0.856 249 G HN 0.384 nan 8.290 nan 0.000 0.538 250 Y N 0.132 120.372 120.300 -0.100 0.000 2.507 250 Y HA 0.356 4.906 4.550 0.000 0.000 0.254 250 Y C 2.645 178.521 175.900 -0.040 0.000 1.171 250 Y CA 0.841 58.897 58.100 -0.073 0.000 1.238 250 Y CB 0.919 39.331 38.460 -0.080 0.000 1.148 250 Y HN 0.419 nan 8.280 nan 0.000 0.525 251 S N -0.604 115.137 115.700 0.068 0.000 2.428 251 S HA -0.121 4.349 4.470 0.000 0.000 0.230 251 S C 0.563 175.179 174.600 0.026 0.000 1.014 251 S CA 0.649 58.878 58.200 0.049 0.000 0.957 251 S CB -0.212 63.002 63.200 0.023 0.000 0.784 251 S HN 0.364 nan 8.310 nan 0.000 0.499 252 D N 1.837 122.232 120.400 -0.008 0.000 2.348 252 D HA 0.070 4.710 4.640 0.000 0.000 0.259 252 D C 1.065 177.369 176.300 0.008 0.000 1.296 252 D CA -0.011 53.979 54.000 -0.016 0.000 0.931 252 D CB 0.230 40.999 40.800 -0.052 0.000 1.067 252 D HN 0.072 nan 8.370 nan 0.000 0.503 253 R N 2.975 123.491 120.500 0.028 0.000 2.185 253 R HA -0.234 4.107 4.340 0.000 0.000 0.247 253 R C 1.767 178.088 176.300 0.034 0.000 1.159 253 R CA 1.405 57.534 56.100 0.049 0.000 0.988 253 R CB -0.200 30.131 30.300 0.051 0.000 0.871 253 R HN 0.516 nan 8.270 nan 0.000 0.458 254 A N 0.529 123.355 122.820 0.011 0.000 1.873 254 A HA -0.100 4.220 4.320 0.000 0.000 0.215 254 A C 2.369 179.950 177.584 -0.006 0.000 1.186 254 A CA 1.370 53.407 52.037 0.001 0.000 0.616 254 A CB -0.357 18.635 19.000 -0.014 0.000 0.823 254 A HN 0.116 nan 8.150 nan 0.000 0.442 255 V N -0.259 119.639 119.914 -0.027 0.000 2.323 255 V HA -0.193 3.927 4.120 0.000 0.000 0.244 255 V C 2.454 178.552 176.094 0.006 0.000 1.041 255 V CA 1.724 63.991 62.300 -0.055 0.000 1.025 255 V CB -0.920 30.818 31.823 -0.142 0.000 0.656 255 V HN 0.547 nan 8.190 nan 0.000 0.451 256 L N 0.279 121.534 121.223 0.054 0.000 2.013 256 L HA -0.197 4.143 4.340 0.000 0.000 0.212 256 L C 2.477 179.394 176.870 0.080 0.000 1.073 256 L CA 2.083 56.996 54.840 0.123 0.000 0.753 256 L CB -0.836 41.291 42.059 0.112 0.000 0.890 256 L HN 0.323 nan 8.230 nan 0.000 0.432 257 E N -0.215 120.019 120.200 0.056 0.000 2.031 257 E HA -0.293 4.057 4.350 0.000 0.000 0.193 257 E C 2.420 179.052 176.600 0.054 0.000 0.994 257 E CA 1.476 57.903 56.400 0.046 0.000 0.800 257 E CB -0.234 29.491 29.700 0.041 0.000 0.752 257 E HN 0.513 nan 8.360 nan 0.000 0.447 258 R N 0.519 121.047 120.500 0.047 0.000 2.103 258 R HA -0.176 4.164 4.340 0.000 0.000 0.242 258 R C 1.987 178.355 176.300 0.114 0.000 1.142 258 R CA 1.679 57.811 56.100 0.054 0.000 0.960 258 R CB -0.039 30.266 30.300 0.009 0.000 0.858 258 R HN 0.058 nan 8.270 nan 0.000 0.439 259 E N 0.193 120.479 120.200 0.142 0.000 2.047 259 E HA -0.119 4.231 4.350 0.000 0.000 0.191 259 E C 2.161 178.934 176.600 0.289 0.000 0.987 259 E CA 1.204 57.771 56.400 0.279 0.000 0.799 259 E CB -0.333 29.584 29.700 0.362 0.000 0.752 259 E HN 0.218 nan 8.360 nan 0.000 0.449 260 V N 1.401 121.400 119.914 0.143 0.000 2.392 260 V HA -0.273 3.847 4.120 0.000 0.000 0.249 260 V C 2.522 178.643 176.094 0.046 0.000 1.059 260 V CA 1.851 64.181 62.300 0.050 0.000 1.051 260 V CB -0.461 31.337 31.823 -0.041 0.000 0.658 260 V HN 0.185 nan 8.190 nan 0.000 0.455 261 Q N -0.903 118.940 119.800 0.071 0.000 2.046 261 Q HA -0.213 4.127 4.340 0.000 0.000 0.200 261 Q C 2.075 178.128 176.000 0.088 0.000 0.975 261 Q CA 2.026 57.859 55.803 0.051 0.000 0.836 261 Q CB -0.592 28.181 28.738 0.058 0.000 0.896 261 Q HN 0.740 nan 8.270 nan 0.000 0.428 262 Y N 0.294 120.617 120.300 0.039 0.000 2.128 262 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 262 Y C 2.075 178.026 175.900 0.085 0.000 1.154 262 Y CA 2.221 60.351 58.100 0.051 0.000 1.149 262 Y CB -0.566 37.933 38.460 0.066 0.000 0.976 262 Y HN 0.121 nan 8.280 nan 0.000 0.505 263 T N 1.200 115.845 114.554 0.151 0.000 2.701 263 T HA -0.177 4.173 4.350 0.000 0.000 0.263 263 T C 2.067 176.660 174.700 -0.179 0.000 1.040 263 T CA 1.743 63.885 62.100 0.069 0.000 1.147 263 T CB -0.643 68.348 68.868 0.204 0.000 0.865 263 T HN 0.321 nan 8.240 nan 0.000 0.426 264 L N 0.625 121.731 121.223 -0.194 0.000 2.127 264 L HA -0.141 4.200 4.340 0.000 0.000 0.211 264 L C 2.764 179.495 176.870 -0.233 0.000 1.089 264 L CA 1.169 55.844 54.840 -0.275 0.000 0.757 264 L CB -0.439 41.489 42.059 -0.218 0.000 0.899 264 L HN 0.189 nan 8.230 nan 0.000 0.434 265 E N -0.486 119.604 120.200 -0.183 0.000 2.072 265 E HA -0.163 4.187 4.350 0.000 0.000 0.191 265 E C 2.194 178.689 176.600 -0.175 0.000 0.985 265 E CA 1.084 57.387 56.400 -0.162 0.000 0.801 265 E CB -0.006 29.613 29.700 -0.135 0.000 0.750 265 E HN 0.237 nan 8.360 nan 0.000 0.452 266 M N -0.338 119.125 119.600 -0.228 0.000 2.175 266 M HA -0.032 4.448 4.480 0.000 0.000 0.264 266 M C 2.246 178.480 176.300 -0.111 0.000 1.063 266 M CA 1.089 56.298 55.300 -0.152 0.000 1.119 266 M CB -0.685 31.868 32.600 -0.078 0.000 1.377 266 M HN 0.158 nan 8.290 nan 0.000 0.415 267 I N 0.120 120.561 120.570 -0.215 0.000 2.226 267 I HA -0.314 3.856 4.170 0.000 0.000 0.245 267 I C 2.235 178.314 176.117 -0.064 0.000 1.100 267 I CA 1.293 62.451 61.300 -0.237 0.000 1.374 267 I CB -0.352 37.316 38.000 -0.552 0.000 1.057 267 I HN 0.320 nan 8.210 nan 0.000 0.413 268 K N 0.267 120.592 120.400 -0.125 0.000 2.147 268 K HA -0.158 4.162 4.320 0.000 0.000 0.205 268 K C 1.919 178.596 176.600 0.130 0.000 1.049 268 K CA 1.111 57.352 56.287 -0.077 0.000 0.936 268 K CB -0.055 32.328 32.500 -0.194 0.000 0.722 268 K HN 0.123 nan 8.250 nan 0.000 0.446 269 L N -0.207 121.048 121.223 0.053 0.000 2.109 269 L HA -0.061 4.279 4.340 0.000 0.000 0.207 269 L C 0.504 177.434 176.870 0.099 0.000 1.086 269 L CA 1.193 56.074 54.840 0.069 0.000 0.760 269 L CB 0.328 42.402 42.059 0.025 0.000 0.910 269 L HN -0.156 nan 8.230 nan 0.000 0.437 270 V N 0.688 120.668 119.914 0.110 0.000 2.558 270 V HA 0.202 4.322 4.120 0.000 0.000 0.261 270 V C -1.611 174.602 176.094 0.198 0.000 0.958 270 V CA -0.763 61.623 62.300 0.143 0.000 0.852 270 V CB 1.339 33.234 31.823 0.120 0.000 1.067 270 V HN 0.026 nan 8.190 nan 0.000 0.468 271 P HA -0.172 nan 4.420 nan 0.000 0.218 271 P C 0.508 178.116 177.300 0.514 0.000 1.146 271 P CA 1.219 64.560 63.100 0.402 0.000 0.813 271 P CB 0.281 32.223 31.700 0.404 0.000 0.778 272 H N 0.242 119.503 119.070 0.318 0.000 2.726 272 H HA 0.420 4.976 4.556 0.000 0.000 0.244 272 H C -0.666 174.875 175.328 0.354 0.000 1.669 272 H CA -0.506 55.774 56.048 0.385 0.000 1.293 272 H CB -0.990 28.909 29.762 0.228 0.000 1.640 272 H HN -0.127 nan 8.280 nan 0.000 0.553 273 N N 2.462 121.266 118.700 0.173 0.000 2.594 273 N HA 0.020 4.760 4.740 0.000 0.000 0.280 273 N C 0.558 175.855 175.510 -0.356 0.000 1.156 273 N CA -0.402 52.612 53.050 -0.060 0.000 0.831 273 N CB 0.919 39.395 38.487 -0.019 0.000 1.379 273 N HN 0.624 nan 8.380 nan 0.000 0.536 274 E N 1.268 121.026 120.200 -0.737 0.000 2.097 274 E HA -0.171 4.179 4.350 0.000 0.000 0.196 274 E C 0.746 177.071 176.600 -0.457 0.000 1.000 274 E CA 1.384 57.238 56.400 -0.910 0.000 0.804 274 E CB 0.314 29.622 29.700 -0.652 0.000 0.740 274 E HN 0.619 nan 8.360 nan 0.000 0.454 275 S N 0.393 115.847 115.700 -0.410 0.000 2.359 275 S HA -0.239 4.231 4.470 0.000 0.000 0.223 275 S C 2.071 176.135 174.600 -0.893 0.000 1.039 275 S CA 1.275 59.166 58.200 -0.516 0.000 1.042 275 S CB -0.400 62.518 63.200 -0.469 0.000 0.915 275 S HN 0.493 nan 8.310 nan 0.000 0.439 276 A N 0.463 122.610 122.820 -1.122 0.000 1.883 276 A HA -0.153 4.167 4.320 0.000 0.000 0.217 276 A C 1.888 179.038 177.584 -0.724 0.000 1.186 276 A CA 1.585 52.808 52.037 -1.357 0.000 0.624 276 A CB -1.122 17.334 19.000 -0.907 0.000 0.822 276 A HN 0.683 nan 8.150 nan 0.000 0.444 277 W N 0.220 121.265 121.300 -0.424 0.000 2.388 277 W HA -0.095 4.565 4.660 0.000 0.000 0.294 277 W C 2.104 178.563 176.519 -0.100 0.000 1.212 277 W CA 1.093 58.327 57.345 -0.185 0.000 1.271 277 W CB -0.276 29.095 29.460 -0.148 0.000 1.126 277 W HN 0.320 nan 8.180 nan 0.000 0.535 278 N N -0.877 117.822 118.700 -0.002 0.000 2.188 278 N HA -0.216 4.524 4.740 0.000 0.000 0.184 278 N C 1.376 176.892 175.510 0.009 0.000 1.018 278 N CA 1.310 54.356 53.050 -0.007 0.000 0.858 278 N CB -1.031 37.415 38.487 -0.069 0.000 0.989 278 N HN 0.210 nan 8.380 nan 0.000 0.426 279 Y N 1.290 121.487 120.300 -0.172 0.000 2.163 279 Y HA -0.110 4.440 4.550 0.000 0.000 0.288 279 Y C 2.221 178.112 175.900 -0.014 0.000 1.136 279 Y CA 0.982 59.049 58.100 -0.055 0.000 1.147 279 Y CB -0.639 37.818 38.460 -0.005 0.000 0.987 279 Y HN -0.013 nan 8.280 nan 0.000 0.509 280 L N 1.264 122.482 121.223 -0.007 0.000 1.971 280 L HA -0.240 4.100 4.340 0.000 0.000 0.215 280 L C 2.474 179.380 176.870 0.059 0.000 1.072 280 L CA 2.679 57.503 54.840 -0.027 0.000 0.758 280 L CB -1.046 40.977 42.059 -0.061 0.000 0.889 280 L HN 0.302 nan 8.230 nan 0.000 0.433 281 K N -0.986 119.544 120.400 0.215 0.000 2.097 281 K HA -0.100 4.220 4.320 0.000 0.000 0.206 281 K C 1.984 178.523 176.600 -0.101 0.000 1.049 281 K CA 1.351 57.654 56.287 0.027 0.000 0.933 281 K CB -0.681 31.741 32.500 -0.129 0.000 0.717 281 K HN 0.488 nan 8.250 nan 0.000 0.442 282 G N 2.128 110.855 108.800 -0.122 0.000 2.459 282 G HA2 -0.263 3.698 3.960 0.000 0.000 0.217 282 G HA3 -0.263 3.698 3.960 0.000 0.000 0.217 282 G C 1.455 176.210 174.900 -0.241 0.000 1.183 282 G CA 1.256 46.251 45.100 -0.174 0.000 0.776 282 G HN 0.552 nan 8.290 nan 0.000 0.552 283 I N -1.981 118.356 120.570 -0.388 0.000 3.334 283 I HA 0.267 4.438 4.170 0.000 0.000 0.282 283 I C 1.769 177.701 176.117 -0.307 0.000 1.313 283 I CA 0.755 61.751 61.300 -0.506 0.000 1.396 283 I CB -0.039 37.471 38.000 -0.818 0.000 1.054 283 I HN 0.134 nan 8.210 nan 0.000 0.495 284 L N 0.406 121.504 121.223 -0.207 0.000 2.685 284 L HA 0.087 4.427 4.340 0.000 0.000 0.235 284 L C 2.590 179.429 176.870 -0.053 0.000 1.070 284 L CA 0.304 55.054 54.840 -0.151 0.000 0.888 284 L CB -0.197 41.745 42.059 -0.195 0.000 1.203 284 L HN 0.230 nan 8.230 nan 0.000 0.499 285 Q N 0.171 119.923 119.800 -0.081 0.000 2.197 285 Q HA -0.245 4.095 4.340 0.000 0.000 0.207 285 Q C 0.886 176.876 176.000 -0.018 0.000 0.984 285 Q CA 2.059 57.825 55.803 -0.062 0.000 0.869 285 Q CB -0.275 28.406 28.738 -0.094 0.000 0.906 285 Q HN 0.346 nan 8.270 nan 0.000 0.426 286 D N 0.739 121.130 120.400 -0.016 0.000 2.289 286 D HA -0.024 4.616 4.640 0.000 0.000 0.207 286 D C 1.720 178.043 176.300 0.039 0.000 0.966 286 D CA 0.738 54.742 54.000 0.007 0.000 0.868 286 D CB 0.065 40.864 40.800 -0.001 0.000 0.943 286 D HN 0.451 nan 8.370 nan 0.000 0.514 287 R N 0.104 120.649 120.500 0.074 0.000 2.240 287 R HA 0.293 4.633 4.340 0.000 0.000 0.203 287 R C 0.774 177.154 176.300 0.134 0.000 1.011 287 R CA 0.610 56.782 56.100 0.121 0.000 1.007 287 R CB 0.374 30.800 30.300 0.210 0.000 0.911 287 R HN 0.002 nan 8.270 nan 0.000 0.468 288 G N 1.432 110.318 108.800 0.143 0.000 2.992 288 G HA2 -0.128 3.832 3.960 0.000 0.000 0.677 288 G HA3 -0.128 3.832 3.960 0.000 0.000 0.677 288 G C 0.185 175.216 174.900 0.218 0.000 1.191 288 G CA -0.792 44.379 45.100 0.118 0.000 1.178 288 G HN 0.096 nan 8.290 nan 0.000 0.506 289 L N 1.328 122.646 121.223 0.158 0.000 2.129 289 L HA -0.187 4.153 4.340 0.000 0.000 0.212 289 L C 3.061 180.075 176.870 0.240 0.000 1.087 289 L CA 2.328 57.291 54.840 0.206 0.000 0.757 289 L CB -0.412 41.675 42.059 0.047 0.000 0.896 289 L HN 0.860 nan 8.230 nan 0.000 0.434 290 S N -0.647 115.128 115.700 0.124 0.000 2.515 290 S HA -0.109 4.361 4.470 0.000 0.000 0.231 290 S C 1.730 176.346 174.600 0.027 0.000 0.987 290 S CA 0.296 58.543 58.200 0.078 0.000 0.936 290 S CB -0.279 62.946 63.200 0.041 0.000 0.766 290 S HN 0.406 nan 8.310 nan 0.000 0.528 291 R N 0.155 120.626 120.500 -0.048 0.000 2.346 291 R HA 0.185 4.525 4.340 0.000 0.000 0.225 291 R C -0.794 175.156 176.300 -0.584 0.000 0.987 291 R CA 0.194 56.108 56.100 -0.310 0.000 1.106 291 R CB -0.120 29.922 30.300 -0.429 0.000 1.090 291 R HN 0.520 nan 8.270 nan 0.000 0.502 292 Y N -0.127 120.190 120.300 0.029 0.000 2.584 292 Y HA 0.225 4.775 4.550 0.000 0.000 0.358 292 Y C -1.576 174.339 175.900 0.024 0.000 1.028 292 Y CA -2.513 55.604 58.100 0.028 0.000 1.148 292 Y CB 0.991 39.474 38.460 0.039 0.000 1.126 292 Y HN -0.020 nan 8.280 nan 0.000 0.658 293 P HA -0.234 nan 4.420 nan 0.000 0.216 293 P C 0.698 178.039 177.300 0.068 0.000 1.154 293 P CA 1.679 64.817 63.100 0.065 0.000 0.865 293 P CB 0.576 32.295 31.700 0.032 0.000 0.789 294 N N -0.416 118.329 118.700 0.074 0.000 2.309 294 N HA -0.089 4.651 4.740 0.000 0.000 0.182 294 N C 1.808 177.342 175.510 0.041 0.000 1.018 294 N CA 0.469 53.550 53.050 0.052 0.000 0.876 294 N CB -0.962 37.554 38.487 0.048 0.000 0.972 294 N HN 0.145 nan 8.380 nan 0.000 0.434 295 L N 0.801 122.063 121.223 0.066 0.000 2.056 295 L HA -0.008 4.332 4.340 0.000 0.000 0.207 295 L C 1.973 178.844 176.870 0.000 0.000 1.078 295 L CA 1.091 55.941 54.840 0.016 0.000 0.749 295 L CB -0.843 41.240 42.059 0.041 0.000 0.901 295 L HN 0.057 nan 8.230 nan 0.000 0.433 296 L N -0.106 121.139 121.223 0.037 0.000 2.042 296 L HA -0.249 4.091 4.340 0.000 0.000 0.210 296 L C 2.059 178.932 176.870 0.005 0.000 1.076 296 L CA 2.123 56.969 54.840 0.011 0.000 0.749 296 L CB -1.208 40.862 42.059 0.018 0.000 0.893 296 L HN 0.474 nan 8.230 nan 0.000 0.432 297 N N -1.313 117.398 118.700 0.018 0.000 2.135 297 N HA -0.179 4.561 4.740 0.000 0.000 0.186 297 N C 1.718 177.231 175.510 0.005 0.000 1.027 297 N CA 1.124 54.184 53.050 0.018 0.000 0.849 297 N CB -0.150 38.351 38.487 0.023 0.000 1.002 297 N HN 0.523 nan 8.380 nan 0.000 0.425 298 Q N 0.607 120.402 119.800 -0.009 0.000 2.181 298 Q HA -0.086 4.255 4.340 0.000 0.000 0.205 298 Q C 1.961 177.942 176.000 -0.032 0.000 0.980 298 Q CA 0.878 56.665 55.803 -0.026 0.000 0.862 298 Q CB 0.006 28.716 28.738 -0.046 0.000 0.905 298 Q HN 0.453 nan 8.270 nan 0.000 0.429 299 L N -0.159 121.043 121.223 -0.034 0.000 2.095 299 L HA -0.120 4.221 4.340 0.000 0.000 0.204 299 L C 2.153 179.032 176.870 0.016 0.000 1.080 299 L CA 0.604 55.437 54.840 -0.013 0.000 0.759 299 L CB -0.259 41.776 42.059 -0.040 0.000 0.914 299 L HN 0.243 nan 8.230 nan 0.000 0.439 300 L N -0.185 121.045 121.223 0.012 0.000 2.187 300 L HA -0.237 4.104 4.340 0.000 0.000 0.213 300 L C 1.927 178.816 176.870 0.032 0.000 1.100 300 L CA 0.942 55.798 54.840 0.027 0.000 0.765 300 L CB -0.497 41.584 42.059 0.037 0.000 0.904 300 L HN 0.336 nan 8.230 nan 0.000 0.437 301 D N -0.392 120.024 120.400 0.026 0.000 2.213 301 D HA -0.053 4.587 4.640 0.000 0.000 0.205 301 D C 2.385 178.716 176.300 0.050 0.000 0.961 301 D CA 0.720 54.739 54.000 0.031 0.000 0.853 301 D CB 0.092 40.904 40.800 0.020 0.000 0.967 301 D HN 0.277 nan 8.370 nan 0.000 0.496 302 L N 0.730 121.984 121.223 0.050 0.000 2.093 302 L HA -0.179 4.161 4.340 0.000 0.000 0.208 302 L C 2.585 179.542 176.870 0.146 0.000 1.085 302 L CA 0.903 55.801 54.840 0.096 0.000 0.755 302 L CB -0.259 41.834 42.059 0.056 0.000 0.904 302 L HN 0.032 nan 8.230 nan 0.000 0.435 303 Q N -0.052 119.803 119.800 0.091 0.000 2.065 303 Q HA -0.282 4.058 4.340 0.000 0.000 0.213 303 Q C -0.342 175.694 176.000 0.060 0.000 1.012 303 Q CA 2.787 58.630 55.803 0.065 0.000 0.876 303 Q CB -1.003 27.755 28.738 0.033 0.000 0.954 303 Q HN 0.356 nan 8.270 nan 0.000 0.413 304 P HA -0.216 nan 4.420 nan 0.000 0.217 304 P C 1.352 178.670 177.300 0.030 0.000 1.162 304 P CA 2.554 65.677 63.100 0.037 0.000 0.901 304 P CB -0.098 31.626 31.700 0.039 0.000 0.793 305 S N -2.962 112.774 115.700 0.059 0.000 2.452 305 S HA -0.018 4.452 4.470 0.000 0.000 0.225 305 S C 1.262 175.798 174.600 -0.107 0.000 1.057 305 S CA 0.331 58.515 58.200 -0.027 0.000 0.949 305 S CB -1.202 61.974 63.200 -0.040 0.000 0.836 305 S HN 0.196 nan 8.310 nan 0.000 0.518 306 H N 1.780 120.883 119.070 0.054 0.000 2.605 306 H HA 0.555 5.111 4.556 0.000 0.000 0.308 306 H C 0.360 175.748 175.328 0.101 0.000 1.080 306 H CA -0.195 55.907 56.048 0.090 0.000 1.119 306 H CB -0.158 29.673 29.762 0.116 0.000 1.479 306 H HN 0.322 nan 8.280 nan 0.000 0.537 307 S N 1.411 117.184 115.700 0.121 0.000 2.573 307 S HA 0.374 4.844 4.470 0.000 0.000 0.277 307 S C 0.324 174.946 174.600 0.036 0.000 1.346 307 S CA 0.170 58.402 58.200 0.053 0.000 1.034 307 S CB 0.257 63.458 63.200 0.002 0.000 0.879 307 S HN 0.611 nan 8.310 nan 0.000 0.528 308 S N 2.726 118.396 115.700 -0.051 0.000 2.597 308 S HA 0.439 4.909 4.470 0.000 0.000 0.274 308 S C -2.628 171.800 174.600 -0.287 0.000 1.132 308 S CA -0.863 57.282 58.200 -0.091 0.000 0.835 308 S CB 1.239 64.462 63.200 0.037 0.000 1.092 308 S HN 0.460 nan 8.310 nan 0.000 0.457 309 P HA -0.149 nan 4.420 nan 0.000 0.218 309 P C 1.082 178.098 177.300 -0.473 0.000 1.148 309 P CA 1.423 64.263 63.100 -0.432 0.000 0.822 309 P CB -0.323 31.127 31.700 -0.416 0.000 0.784 310 Y N -0.269 119.782 120.300 -0.415 0.000 2.181 310 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 310 Y C 2.885 178.182 175.900 -1.005 0.000 1.146 310 Y CA 0.218 57.906 58.100 -0.687 0.000 1.164 310 Y CB -1.043 36.796 38.460 -1.034 0.000 0.982 310 Y HN -0.131 nan 8.280 nan 0.000 0.515 311 L N -0.066 120.547 121.223 -1.017 0.000 2.027 311 L HA -0.222 4.118 4.340 0.000 0.000 0.206 311 L C 2.121 178.778 176.870 -0.354 0.000 1.074 311 L CA 1.144 55.441 54.840 -0.904 0.000 0.745 311 L CB -0.338 41.448 42.059 -0.455 0.000 0.898 311 L HN 0.202 nan 8.230 nan 0.000 0.433 312 I N 0.457 120.850 120.570 -0.296 0.000 2.208 312 I HA -0.271 3.899 4.170 0.000 0.000 0.245 312 I C 2.863 178.850 176.117 -0.216 0.000 1.097 312 I CA 1.546 62.711 61.300 -0.225 0.000 1.363 312 I CB -1.994 35.839 38.000 -0.279 0.000 1.051 312 I HN 0.327 nan 8.210 nan 0.000 0.413 313 A N 0.709 123.385 122.820 -0.239 0.000 1.902 313 A HA -0.243 4.077 4.320 0.000 0.000 0.217 313 A C 2.363 179.944 177.584 -0.005 0.000 1.181 313 A CA 1.338 53.297 52.037 -0.130 0.000 0.623 313 A CB -1.154 17.878 19.000 0.054 0.000 0.818 313 A HN 0.363 nan 8.150 nan 0.000 0.443 314 F N 0.428 120.299 119.950 -0.133 0.000 2.095 314 F HA -0.203 4.324 4.527 0.000 0.000 0.298 314 F C 2.038 177.787 175.800 -0.085 0.000 1.104 314 F CA 1.804 59.778 58.000 -0.042 0.000 1.232 314 F CB -0.144 38.878 39.000 0.036 0.000 0.987 314 F HN 0.153 nan 8.300 nan 0.000 0.475 315 L N -0.758 120.546 121.223 0.135 0.000 2.042 315 L HA -0.265 4.076 4.340 0.000 0.000 0.210 315 L C 2.306 179.063 176.870 -0.189 0.000 1.076 315 L CA 1.066 55.846 54.840 -0.100 0.000 0.749 315 L CB -0.917 41.074 42.059 -0.114 0.000 0.893 315 L HN 0.007 nan 8.230 nan 0.000 0.432 316 V N -0.258 119.638 119.914 -0.029 0.000 2.332 316 V HA -0.312 3.808 4.120 0.000 0.000 0.248 316 V C 2.117 178.236 176.094 0.042 0.000 1.055 316 V CA 1.962 64.303 62.300 0.069 0.000 1.038 316 V CB -0.579 31.258 31.823 0.023 0.000 0.651 316 V HN 0.453 nan 8.190 nan 0.000 0.450 317 D N -0.094 120.289 120.400 -0.027 0.000 2.144 317 D HA -0.096 4.544 4.640 0.000 0.000 0.199 317 D C 2.101 178.352 176.300 -0.082 0.000 0.984 317 D CA 1.231 55.188 54.000 -0.071 0.000 0.834 317 D CB -0.148 40.537 40.800 -0.193 0.000 0.955 317 D HN 0.402 nan 8.370 nan 0.000 0.465 318 I N 0.060 120.562 120.570 -0.114 0.000 2.142 318 I HA -0.306 3.864 4.170 0.000 0.000 0.240 318 I C 2.263 178.349 176.117 -0.051 0.000 1.078 318 I CA 1.133 62.380 61.300 -0.089 0.000 1.343 318 I CB -0.421 37.502 38.000 -0.128 0.000 1.046 318 I HN 0.050 nan 8.210 nan 0.000 0.405 319 Y N 0.664 120.969 120.300 0.009 0.000 2.165 319 Y HA -0.314 4.236 4.550 0.000 0.000 0.286 319 Y C 2.744 178.602 175.900 -0.070 0.000 1.155 319 Y CA 1.371 59.454 58.100 -0.028 0.000 1.164 319 Y CB -0.231 38.208 38.460 -0.035 0.000 0.978 319 Y HN 0.247 nan 8.280 nan 0.000 0.513 320 E N 0.341 120.595 120.200 0.092 0.000 2.106 320 E HA -0.260 4.090 4.350 0.000 0.000 0.192 320 E C 1.759 178.350 176.600 -0.015 0.000 0.984 320 E CA 1.282 57.682 56.400 0.001 0.000 0.806 320 E CB -0.108 29.606 29.700 0.024 0.000 0.750 320 E HN 0.341 nan 8.360 nan 0.000 0.458 321 D N 0.057 120.461 120.400 0.006 0.000 2.178 321 D HA -0.157 4.483 4.640 0.000 0.000 0.201 321 D C 1.980 178.286 176.300 0.010 0.000 0.980 321 D CA 0.986 54.992 54.000 0.010 0.000 0.842 321 D CB -0.023 40.786 40.800 0.015 0.000 0.948 321 D HN 0.239 nan 8.370 nan 0.000 0.472 322 M N -0.430 119.182 119.600 0.020 0.000 2.059 322 M HA -0.136 4.344 4.480 0.000 0.000 0.259 322 M C 2.417 178.700 176.300 -0.027 0.000 1.072 322 M CA 1.113 56.424 55.300 0.019 0.000 1.117 322 M CB -0.281 32.359 32.600 0.067 0.000 1.320 322 M HN 0.041 nan 8.290 nan 0.000 0.408 323 L N -0.372 120.787 121.223 -0.106 0.000 2.089 323 L HA -0.266 4.074 4.340 0.000 0.000 0.213 323 L C 2.285 179.097 176.870 -0.097 0.000 1.079 323 L CA 1.328 56.018 54.840 -0.250 0.000 0.758 323 L CB -0.742 40.863 42.059 -0.757 0.000 0.891 323 L HN 0.325 nan 8.230 nan 0.000 0.433 324 E N 0.330 120.515 120.200 -0.024 0.000 2.077 324 E HA -0.133 4.217 4.350 0.000 0.000 0.193 324 E C 0.885 177.517 176.600 0.053 0.000 0.989 324 E CA 0.858 57.304 56.400 0.077 0.000 0.800 324 E CB 0.100 29.836 29.700 0.059 0.000 0.746 324 E HN 0.370 nan 8.360 nan 0.000 0.452 325 N N 1.614 120.329 118.700 0.025 0.000 2.758 325 N HA 0.002 4.742 4.740 0.000 0.000 0.293 325 N C -0.702 174.818 175.510 0.017 0.000 1.273 325 N CA -0.006 53.056 53.050 0.020 0.000 1.022 325 N CB 0.775 39.269 38.487 0.011 0.000 1.334 325 N HN 0.039 nan 8.380 nan 0.000 0.519 326 Q N 0.365 120.181 119.800 0.026 0.000 2.383 326 Q HA -0.209 4.131 4.340 0.000 0.000 0.370 326 Q C 0.379 176.386 176.000 0.011 0.000 1.315 326 Q CA 0.227 56.044 55.803 0.023 0.000 1.158 326 Q CB -1.531 27.222 28.738 0.025 0.000 1.352 326 Q HN 0.663 nan 8.270 nan 0.000 0.346 327 C N -1.421 117.882 119.300 0.005 0.000 2.705 327 C HA 0.503 4.963 4.460 0.000 0.000 0.311 327 C C 0.565 175.557 174.990 0.002 0.000 1.576 327 C CA -1.024 57.996 59.018 0.005 0.000 2.161 327 C CB 0.646 28.392 27.740 0.009 0.000 2.032 327 C HN 0.548 nan 8.230 nan 0.000 0.616 328 D N 1.659 122.060 120.400 0.003 0.000 2.264 328 D HA 0.276 4.916 4.640 0.000 0.000 0.250 328 D C -0.034 176.262 176.300 -0.006 0.000 1.113 328 D CA 0.696 54.696 54.000 0.000 0.000 0.871 328 D CB 0.200 41.002 40.800 0.002 0.000 1.167 328 D HN 0.658 nan 8.370 nan 0.000 0.447 329 N N 1.820 120.513 118.700 -0.010 0.000 2.816 329 N HA -0.199 4.541 4.740 0.000 0.000 0.247 329 N C 0.983 176.475 175.510 -0.030 0.000 1.100 329 N CA 0.441 53.479 53.050 -0.020 0.000 0.687 329 N CB -1.113 37.359 38.487 -0.025 0.000 1.003 329 N HN 0.536 nan 8.380 nan 0.000 0.554 330 K N 0.963 121.350 120.400 -0.021 0.000 2.077 330 K HA -0.244 4.077 4.320 0.000 0.000 0.213 330 K C 1.655 178.232 176.600 -0.038 0.000 1.051 330 K CA 2.214 58.485 56.287 -0.027 0.000 0.929 330 K CB -0.032 32.468 32.500 0.001 0.000 0.715 330 K HN 0.235 nan 8.250 nan 0.000 0.451 331 E N 0.485 120.668 120.200 -0.027 0.000 2.208 331 E HA -0.157 4.193 4.350 0.000 0.000 0.193 331 E C 1.491 178.056 176.600 -0.057 0.000 0.988 331 E CA 1.285 57.666 56.400 -0.031 0.000 0.828 331 E CB -0.139 29.550 29.700 -0.019 0.000 0.763 331 E HN 0.362 nan 8.360 nan 0.000 0.478 332 D N -0.412 119.950 120.400 -0.063 0.000 2.123 332 D HA -0.108 4.532 4.640 0.000 0.000 0.200 332 D C 1.783 177.998 176.300 -0.142 0.000 0.976 332 D CA 0.625 54.574 54.000 -0.084 0.000 0.831 332 D CB 0.047 40.808 40.800 -0.064 0.000 0.974 332 D HN 0.149 nan 8.370 nan 0.000 0.469 333 I N 0.875 121.356 120.570 -0.149 0.000 2.142 333 I HA -0.209 3.961 4.170 0.000 0.000 0.240 333 I C 2.558 178.504 176.117 -0.285 0.000 1.078 333 I CA 0.554 61.707 61.300 -0.246 0.000 1.343 333 I CB -1.186 36.730 38.000 -0.140 0.000 1.046 333 I HN 0.150 nan 8.210 nan 0.000 0.405 334 L N 1.669 122.788 121.223 -0.174 0.000 2.103 334 L HA -0.266 4.074 4.340 0.000 0.000 0.215 334 L C 2.117 178.904 176.870 -0.138 0.000 1.080 334 L CA 1.957 56.717 54.840 -0.133 0.000 0.764 334 L CB -0.936 41.085 42.059 -0.064 0.000 0.890 334 L HN 0.290 nan 8.230 nan 0.000 0.435 335 N N -0.358 118.255 118.700 -0.146 0.000 2.216 335 N HA -0.155 4.585 4.740 0.000 0.000 0.183 335 N C 1.744 177.147 175.510 -0.178 0.000 1.017 335 N CA 1.319 54.291 53.050 -0.130 0.000 0.861 335 N CB -0.099 38.326 38.487 -0.104 0.000 0.986 335 N HN 0.505 nan 8.380 nan 0.000 0.428 336 K N 0.894 121.110 120.400 -0.307 0.000 2.148 336 K HA 0.044 4.364 4.320 0.000 0.000 0.204 336 K C 2.088 178.490 176.600 -0.330 0.000 1.050 336 K CA 0.905 56.949 56.287 -0.404 0.000 0.942 336 K CB 0.027 32.055 32.500 -0.787 0.000 0.724 336 K HN 0.088 nan 8.250 nan 0.000 0.446 337 A N 1.585 124.217 122.820 -0.313 0.000 1.832 337 A HA -0.120 4.200 4.320 0.000 0.000 0.214 337 A C 2.119 179.680 177.584 -0.039 0.000 1.200 337 A CA 1.154 53.159 52.037 -0.054 0.000 0.610 337 A CB -0.803 18.184 19.000 -0.023 0.000 0.842 337 A HN 0.133 nan 8.150 nan 0.000 0.444 338 L N -0.579 120.608 121.223 -0.060 0.000 2.043 338 L HA -0.250 4.090 4.340 0.000 0.000 0.212 338 L C 2.702 179.544 176.870 -0.048 0.000 1.075 338 L CA 1.894 56.709 54.840 -0.042 0.000 0.752 338 L CB -0.635 41.399 42.059 -0.041 0.000 0.891 338 L HN 0.554 nan 8.230 nan 0.000 0.432 339 E N 0.458 120.619 120.200 -0.064 0.000 2.110 339 E HA -0.217 4.133 4.350 0.000 0.000 0.193 339 E C 2.348 178.911 176.600 -0.061 0.000 0.988 339 E CA 1.117 57.481 56.400 -0.059 0.000 0.804 339 E CB 0.022 29.683 29.700 -0.065 0.000 0.745 339 E HN 0.505 nan 8.360 nan 0.000 0.458 340 L N -0.111 121.076 121.223 -0.060 0.000 2.109 340 L HA -0.183 4.157 4.340 0.000 0.000 0.207 340 L C 2.753 179.521 176.870 -0.171 0.000 1.086 340 L CA 0.551 55.337 54.840 -0.089 0.000 0.760 340 L CB -0.282 41.757 42.059 -0.033 0.000 0.910 340 L HN 0.312 nan 8.230 nan 0.000 0.437 341 C N -0.013 119.209 119.300 -0.129 0.000 2.398 341 C HA -0.202 4.258 4.460 0.000 0.000 0.276 341 C C 2.775 177.707 174.990 -0.098 0.000 1.222 341 C CA 1.162 60.104 59.018 -0.125 0.000 1.746 341 C CB -0.571 27.178 27.740 0.015 0.000 2.039 341 C HN 0.505 nan 8.230 nan 0.000 0.470 342 E N 0.878 121.045 120.200 -0.055 0.000 2.110 342 E HA -0.110 4.240 4.350 0.000 0.000 0.193 342 E C 1.799 178.362 176.600 -0.061 0.000 0.988 342 E CA 1.207 57.589 56.400 -0.030 0.000 0.804 342 E CB -0.408 29.278 29.700 -0.022 0.000 0.745 342 E HN 0.630 nan 8.360 nan 0.000 0.458 343 I N -0.026 120.483 120.570 -0.101 0.000 2.286 343 I HA -0.275 3.895 4.170 0.000 0.000 0.248 343 I C 2.234 178.258 176.117 -0.154 0.000 1.115 343 I CA 0.789 62.023 61.300 -0.111 0.000 1.392 343 I CB -0.258 37.672 38.000 -0.118 0.000 1.065 343 I HN 0.139 nan 8.210 nan 0.000 0.418 344 L N 0.443 121.503 121.223 -0.271 0.000 2.005 344 L HA -0.169 4.171 4.340 0.000 0.000 0.207 344 L C 2.892 179.677 176.870 -0.141 0.000 1.072 344 L CA 1.415 56.009 54.840 -0.410 0.000 0.744 344 L CB -0.651 40.740 42.059 -1.112 0.000 0.895 344 L HN 0.222 nan 8.230 nan 0.000 0.433 345 A N -0.145 122.669 122.820 -0.011 0.000 1.858 345 A HA -0.208 4.112 4.320 0.000 0.000 0.216 345 A C 2.497 180.127 177.584 0.077 0.000 1.190 345 A CA 2.062 54.191 52.037 0.152 0.000 0.617 345 A CB -0.485 18.617 19.000 0.171 0.000 0.827 345 A HN 0.222 nan 8.150 nan 0.000 0.443 346 K N -1.179 119.235 120.400 0.024 0.000 2.062 346 K HA -0.027 4.293 4.320 0.000 0.000 0.205 346 K C 2.120 178.720 176.600 -0.001 0.000 1.051 346 K CA 1.717 58.011 56.287 0.012 0.000 0.941 346 K CB -0.165 32.334 32.500 -0.002 0.000 0.719 346 K HN 0.972 nan 8.250 nan 0.000 0.440 347 E N -1.819 118.368 120.200 -0.023 0.000 2.489 347 E HA 0.203 4.553 4.350 0.000 0.000 0.208 347 E C 1.673 178.247 176.600 -0.043 0.000 0.814 347 E CA -0.281 56.102 56.400 -0.029 0.000 1.348 347 E CB -0.384 29.295 29.700 -0.035 0.000 1.334 347 E HN 0.174 nan 8.360 nan 0.000 0.672 348 K N 0.573 120.929 120.400 -0.073 0.000 2.098 348 K HA 0.172 4.492 4.320 0.000 0.000 0.203 348 K C 0.451 177.009 176.600 -0.070 0.000 1.051 348 K CA 1.536 57.764 56.287 -0.097 0.000 0.957 348 K CB -0.005 32.399 32.500 -0.160 0.000 0.738 348 K HN 0.342 nan 8.250 nan 0.000 0.447 349 D N 0.354 120.739 120.400 -0.024 0.000 2.945 349 D HA 0.035 4.675 4.640 0.000 0.000 0.369 349 D C 0.695 177.106 176.300 0.185 0.000 1.294 349 D CA 0.049 54.107 54.000 0.096 0.000 0.778 349 D CB 0.248 41.179 40.800 0.219 0.000 1.188 349 D HN 0.083 nan 8.370 nan 0.000 0.479 350 T N -1.578 113.039 114.554 0.105 0.000 2.778 350 T HA -0.234 4.116 4.350 0.000 0.000 0.269 350 T C 2.051 176.820 174.700 0.114 0.000 1.050 350 T CA 0.713 62.877 62.100 0.107 0.000 1.137 350 T CB -0.327 68.575 68.868 0.057 0.000 0.860 350 T HN 0.419 nan 8.240 nan 0.000 0.468 351 I N 0.232 120.861 120.570 0.098 0.000 2.567 351 I HA -0.024 4.146 4.170 0.000 0.000 0.257 351 I C 2.260 178.424 176.117 0.078 0.000 1.184 351 I CA 1.020 62.364 61.300 0.072 0.000 1.451 351 I CB -0.028 38.004 38.000 0.053 0.000 1.089 351 I HN 0.140 nan 8.210 nan 0.000 0.441 352 R N 0.071 120.656 120.500 0.141 0.000 2.552 352 R HA 0.055 4.395 4.340 0.000 0.000 0.314 352 R C 1.719 178.144 176.300 0.208 0.000 1.041 352 R CA -0.168 55.993 56.100 0.103 0.000 1.076 352 R CB 0.216 30.518 30.300 0.003 0.000 1.290 352 R HN 0.209 nan 8.270 nan 0.000 0.563 353 K N 1.219 121.750 120.400 0.218 0.000 2.052 353 K HA -0.242 4.078 4.320 0.000 0.000 0.215 353 K C 1.156 177.867 176.600 0.185 0.000 1.053 353 K CA 1.723 58.141 56.287 0.218 0.000 0.934 353 K CB 0.228 32.807 32.500 0.132 0.000 0.717 353 K HN 0.052 nan 8.250 nan 0.000 0.450 354 E N -0.383 119.891 120.200 0.124 0.000 2.153 354 E HA -0.196 4.154 4.350 0.000 0.000 0.194 354 E C 1.774 178.449 176.600 0.125 0.000 0.988 354 E CA 0.989 57.449 56.400 0.101 0.000 0.811 354 E CB -0.334 29.399 29.700 0.056 0.000 0.746 354 E HN 0.492 nan 8.360 nan 0.000 0.466 355 Y N -0.500 119.777 120.300 -0.039 0.000 2.184 355 Y HA -0.174 4.376 4.550 0.000 0.000 0.290 355 Y C 2.030 177.906 175.900 -0.041 0.000 1.129 355 Y CA 1.467 59.507 58.100 -0.101 0.000 1.144 355 Y CB -0.661 37.586 38.460 -0.354 0.000 0.995 355 Y HN -0.010 nan 8.280 nan 0.000 0.513 356 W N 0.781 122.100 121.300 0.032 0.000 2.363 356 W HA -0.158 4.502 4.660 0.000 0.000 0.296 356 W C 2.481 178.939 176.519 -0.101 0.000 1.212 356 W CA 0.932 58.220 57.345 -0.096 0.000 1.260 356 W CB -0.133 29.340 29.460 0.021 0.000 1.131 356 W HN -0.127 nan 8.180 nan 0.000 0.530 357 R N -0.473 120.139 120.500 0.188 0.000 2.081 357 R HA -0.200 4.140 4.340 0.000 0.000 0.235 357 R C 2.010 178.351 176.300 0.069 0.000 1.131 357 R CA 1.683 57.851 56.100 0.114 0.000 0.960 357 R CB -1.379 28.985 30.300 0.108 0.000 0.856 357 R HN 0.374 nan 8.270 nan 0.000 0.436 358 Y N 1.674 121.924 120.300 -0.084 0.000 2.145 358 Y HA -0.185 4.365 4.550 0.000 0.000 0.286 358 Y C 2.076 177.884 175.900 -0.155 0.000 1.145 358 Y CA 1.161 59.190 58.100 -0.118 0.000 1.148 358 Y CB -0.317 38.059 38.460 -0.142 0.000 0.981 358 Y HN -0.155 nan 8.280 nan 0.000 0.507 359 I N 0.929 121.199 120.570 -0.499 0.000 2.163 359 I HA -0.240 3.930 4.170 0.000 0.000 0.243 359 I C 2.712 178.679 176.117 -0.251 0.000 1.085 359 I CA 1.599 62.585 61.300 -0.525 0.000 1.347 359 I CB -2.017 35.773 38.000 -0.351 0.000 1.044 359 I HN 0.456 nan 8.210 nan 0.000 0.408 360 G N 0.845 109.586 108.800 -0.098 0.000 2.514 360 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 360 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 360 G C 1.846 176.703 174.900 -0.071 0.000 1.198 360 G CA 0.584 45.658 45.100 -0.044 0.000 0.780 360 G HN 0.308 nan 8.290 nan 0.000 0.565 361 R N 0.300 120.754 120.500 -0.077 0.000 2.133 361 R HA -0.105 4.235 4.340 0.000 0.000 0.247 361 R C 2.996 179.235 176.300 -0.103 0.000 1.151 361 R CA 1.582 57.644 56.100 -0.063 0.000 0.971 361 R CB -0.466 29.819 30.300 -0.026 0.000 0.866 361 R HN 0.353 nan 8.270 nan 0.000 0.447 362 S N 1.127 116.700 115.700 -0.212 0.000 2.356 362 S HA -0.081 4.390 4.470 0.000 0.000 0.223 362 S C 2.025 176.560 174.600 -0.108 0.000 1.032 362 S CA 1.013 59.080 58.200 -0.222 0.000 1.005 362 S CB -0.173 62.773 63.200 -0.423 0.000 0.867 362 S HN 0.212 nan 8.310 nan 0.000 0.449 363 L N 1.264 122.451 121.223 -0.061 0.000 2.017 363 L HA -0.147 4.193 4.340 0.000 0.000 0.208 363 L C 2.958 179.885 176.870 0.094 0.000 1.073 363 L CA 1.102 55.987 54.840 0.076 0.000 0.745 363 L CB -0.573 41.520 42.059 0.056 0.000 0.894 363 L HN 0.276 nan 8.230 nan 0.000 0.432 364 Q N 0.329 120.140 119.800 0.019 0.000 1.985 364 Q HA -0.224 4.116 4.340 0.000 0.000 0.207 364 Q C 2.389 178.385 176.000 -0.006 0.000 0.996 364 Q CA 2.352 58.162 55.803 0.012 0.000 0.851 364 Q CB -0.444 28.288 28.738 -0.009 0.000 0.921 364 Q HN 0.598 nan 8.270 nan 0.000 0.418 365 S N -0.807 114.872 115.700 -0.035 0.000 2.595 365 S HA -0.004 4.466 4.470 0.000 0.000 0.235 365 S C 1.579 176.119 174.600 -0.099 0.000 0.974 365 S CA 1.220 59.389 58.200 -0.052 0.000 0.942 365 S CB -0.071 63.101 63.200 -0.047 0.000 0.766 365 S HN 0.394 nan 8.310 nan 0.000 0.536 366 K N 0.251 120.560 120.400 -0.152 0.000 2.391 366 K HA 0.305 4.625 4.320 0.000 0.000 0.197 366 K C 0.411 176.640 176.600 -0.618 0.000 1.087 366 K CA 0.366 56.430 56.287 -0.372 0.000 1.012 366 K CB -0.382 31.849 32.500 -0.447 0.000 0.925 366 K HN 0.787 nan 8.250 nan 0.000 0.547 367 H N -0.240 118.815 119.070 -0.025 0.000 2.616 367 H HA 0.507 5.063 4.556 0.000 0.000 0.229 367 H C -0.884 174.431 175.328 -0.022 0.000 1.418 367 H CA -0.342 55.694 56.048 -0.021 0.000 1.248 367 H CB 0.995 30.745 29.762 -0.020 0.000 1.822 367 H HN 0.211 nan 8.280 nan 0.000 0.522 368 S N 0.000 115.723 115.700 0.039 0.000 2.498 368 S HA 0.000 4.470 4.470 0.000 0.000 0.327 368 S CA 0.000 58.213 58.200 0.022 0.000 1.107 368 S CB 0.000 63.205 63.200 0.009 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517