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 3euv_1_A 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 SKHSR 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 58.008 58.000 0.014 0.000 1.383 55 F CB 0.000 39.008 39.000 0.013 0.000 1.145 56 L N 2.859 124.215 121.223 0.222 0.000 2.315 56 L HA 0.386 4.727 4.340 0.001 0.000 0.278 56 L C 0.235 177.213 176.870 0.180 0.000 1.088 56 L CA -0.289 54.623 54.840 0.119 0.000 0.899 56 L CB 0.516 42.596 42.059 0.035 0.000 1.277 56 L HN 0.277 nan 8.230 nan 0.000 0.431 57 S N 3.961 119.743 115.700 0.137 0.000 2.584 57 S HA 0.133 4.604 4.470 0.001 0.000 0.270 57 S C 1.220 175.868 174.600 0.081 0.000 1.346 57 S CA -0.319 57.942 58.200 0.100 0.000 1.018 57 S CB 0.611 63.846 63.200 0.057 0.000 0.899 57 S HN 0.694 nan 8.310 nan 0.000 0.542 58 L N 0.760 121.940 121.223 -0.072 0.000 2.465 58 L HA 0.068 4.409 4.340 0.001 0.000 0.224 58 L C 0.891 177.563 176.870 -0.331 0.000 1.145 58 L CA 0.720 55.318 54.840 -0.402 0.000 0.834 58 L CB -0.255 41.604 42.059 -0.334 0.000 0.944 58 L HN 0.685 nan 8.230 nan 0.000 0.451 59 D N -1.547 118.780 120.400 -0.121 0.000 2.431 59 D HA 0.044 4.685 4.640 0.001 0.000 0.213 59 D C 0.702 176.994 176.300 -0.012 0.000 1.130 59 D CA 0.167 54.125 54.000 -0.069 0.000 0.834 59 D CB 0.608 41.382 40.800 -0.044 0.000 0.985 59 D HN -0.049 nan 8.370 nan 0.000 0.504 60 S N 1.671 117.386 115.700 0.024 0.000 2.549 60 S HA 0.128 4.599 4.470 0.001 0.000 0.279 60 S C -1.390 173.253 174.600 0.072 0.000 1.321 60 S CA -1.123 57.110 58.200 0.055 0.000 1.054 60 S CB 1.437 64.687 63.200 0.083 0.000 0.899 60 S HN -0.169 nan 8.310 nan 0.000 0.497 61 P HA -0.042 nan 4.420 nan 0.000 0.217 61 P C 0.772 178.105 177.300 0.056 0.000 1.148 61 P CA 1.175 64.302 63.100 0.044 0.000 0.828 61 P CB -0.118 31.597 31.700 0.024 0.000 0.783 62 T N -2.555 112.030 114.554 0.052 0.000 3.219 62 T HA 0.006 4.357 4.350 0.001 0.000 0.249 62 T C 0.321 175.043 174.700 0.036 0.000 1.099 62 T CA -0.209 61.907 62.100 0.026 0.000 0.988 62 T CB -0.890 67.977 68.868 -0.002 0.000 0.999 62 T HN 0.052 nan 8.240 nan 0.000 0.550 63 Y N 2.188 122.469 120.300 -0.032 0.000 2.497 63 Y HA 0.346 4.897 4.550 0.001 0.000 0.334 63 Y C -0.397 175.473 175.900 -0.049 0.000 1.199 63 Y CA -0.397 57.678 58.100 -0.042 0.000 1.425 63 Y CB 0.479 38.924 38.460 -0.026 0.000 1.291 63 Y HN -0.104 nan 8.280 nan 0.000 0.562 64 V N 7.685 127.126 119.914 -0.789 0.000 2.577 64 V HA 0.245 4.366 4.120 0.001 0.000 0.303 64 V C -0.371 175.277 176.094 -0.743 0.000 1.042 64 V CA -1.264 60.716 62.300 -0.533 0.000 0.872 64 V CB 1.651 33.262 31.823 -0.354 0.000 0.998 64 V HN 0.692 nan 8.190 nan 0.000 0.423 65 L N 3.696 124.716 121.223 -0.338 0.000 2.506 65 L HA 0.072 4.413 4.340 0.001 0.000 0.281 65 L C 1.196 177.905 176.870 -0.268 0.000 1.228 65 L CA 0.219 54.954 54.840 -0.176 0.000 0.850 65 L CB 0.028 42.096 42.059 0.015 0.000 1.110 65 L HN 0.670 nan 8.230 nan 0.000 0.496 66 Y N 1.586 121.651 120.300 -0.392 0.000 2.193 66 Y HA -0.267 4.284 4.550 0.001 0.000 0.285 66 Y C 2.428 177.989 175.900 -0.564 0.000 1.166 66 Y CA 1.865 59.542 58.100 -0.706 0.000 1.181 66 Y CB -0.331 37.382 38.460 -1.245 0.000 0.976 66 Y HN 0.558 nan 8.280 nan 0.000 0.520 67 R N -0.303 120.154 120.500 -0.071 0.000 2.328 67 R HA -0.070 4.271 4.340 0.001 0.000 0.207 67 R C 0.062 176.390 176.300 0.046 0.000 1.056 67 R CA 1.652 57.825 56.100 0.122 0.000 1.016 67 R CB -0.229 30.209 30.300 0.229 0.000 0.872 67 R HN 0.157 nan 8.270 nan 0.000 0.471 68 D N 0.260 120.635 120.400 -0.041 0.000 2.440 68 D HA 0.114 4.755 4.640 0.001 0.000 0.216 68 D C -0.323 175.938 176.300 -0.065 0.000 1.150 68 D CA -0.035 53.941 54.000 -0.039 0.000 0.832 68 D CB 0.447 41.214 40.800 -0.055 0.000 0.992 68 D HN 0.148 nan 8.370 nan 0.000 0.502 69 R N 0.363 120.816 120.500 -0.079 0.000 2.312 69 R HA 0.570 4.911 4.340 0.001 0.000 0.311 69 R C 0.984 177.315 176.300 0.051 0.000 1.004 69 R CA -0.292 55.782 56.100 -0.043 0.000 0.902 69 R CB 1.696 31.971 30.300 -0.042 0.000 1.073 69 R HN -0.093 nan 8.270 nan 0.000 0.457 70 A N 3.164 125.998 122.820 0.023 0.000 1.873 70 A HA -0.164 4.157 4.320 0.001 0.000 0.215 70 A C 1.659 179.260 177.584 0.028 0.000 1.186 70 A CA 1.326 53.378 52.037 0.025 0.000 0.616 70 A CB -0.265 18.734 19.000 -0.002 0.000 0.823 70 A HN 0.859 nan 8.150 nan 0.000 0.442 71 E N -1.087 119.110 120.200 -0.004 0.000 2.510 71 E HA -0.210 4.141 4.350 0.001 0.000 0.202 71 E C 0.660 177.125 176.600 -0.225 0.000 1.072 71 E CA 0.744 57.081 56.400 -0.105 0.000 0.883 71 E CB -0.437 29.175 29.700 -0.147 0.000 0.818 71 E HN 0.840 nan 8.360 nan 0.000 0.548 72 W N 0.020 121.300 121.300 -0.033 0.000 3.132 72 W HA 0.524 5.185 4.660 0.001 0.000 0.364 72 W C 2.037 178.597 176.519 0.068 0.000 1.129 72 W CA 0.099 57.448 57.345 0.007 0.000 1.815 72 W CB 0.513 29.914 29.460 -0.098 0.000 1.099 72 W HN 0.147 nan 8.180 nan 0.000 0.605 73 A N 0.918 123.850 122.820 0.187 0.000 1.972 73 A HA -0.236 4.084 4.320 0.001 0.000 0.219 73 A C 1.940 179.604 177.584 0.133 0.000 1.169 73 A CA 2.047 54.175 52.037 0.152 0.000 0.635 73 A CB -0.703 18.347 19.000 0.084 0.000 0.810 73 A HN 0.405 nan 8.150 nan 0.000 0.446 74 D N -0.652 119.805 120.400 0.097 0.000 2.265 74 D HA -0.100 4.540 4.640 0.001 0.000 0.208 74 D C 0.536 176.902 176.300 0.110 0.000 0.977 74 D CA 0.581 54.627 54.000 0.076 0.000 0.871 74 D CB -0.151 40.668 40.800 0.031 0.000 0.925 74 D HN 0.387 nan 8.370 nan 0.000 0.485 75 I N 1.255 121.944 120.570 0.200 0.000 2.359 75 I HA 0.132 4.303 4.170 0.001 0.000 0.294 75 I C -0.849 175.373 176.117 0.176 0.000 0.987 75 I CA -0.571 60.860 61.300 0.219 0.000 1.225 75 I CB 1.646 39.878 38.000 0.386 0.000 1.366 75 I HN -0.275 nan 8.210 nan 0.000 0.466 76 D N 8.896 129.329 120.400 0.056 0.000 2.249 76 D HA 0.324 4.965 4.640 0.001 0.000 0.246 76 D C -2.266 173.933 176.300 -0.168 0.000 1.114 76 D CA -0.887 53.096 54.000 -0.028 0.000 0.854 76 D CB 0.704 41.491 40.800 -0.021 0.000 1.132 76 D HN 0.268 nan 8.370 nan 0.000 0.461 77 P HA 0.093 nan 4.420 nan 0.000 0.272 77 P C -0.766 176.357 177.300 -0.296 0.000 1.230 77 P CA -0.464 62.290 63.100 -0.577 0.000 0.788 77 P CB 0.842 32.044 31.700 -0.829 0.000 0.949 78 V N 3.898 123.656 119.914 -0.260 0.000 2.326 78 V HA 0.261 4.382 4.120 0.001 0.000 0.281 78 V C -2.185 173.839 176.094 -0.117 0.000 1.015 78 V CA -1.853 60.355 62.300 -0.153 0.000 0.823 78 V CB 1.255 32.994 31.823 -0.140 0.000 1.009 78 V HN 0.524 nan 8.190 nan 0.000 0.436 79 P HA 0.133 nan 4.420 nan 0.000 0.271 79 P C -0.443 176.849 177.300 -0.014 0.000 1.218 79 P CA -0.209 62.870 63.100 -0.036 0.000 0.780 79 P CB 0.511 32.200 31.700 -0.018 0.000 0.901 80 Q N 2.198 122.008 119.800 0.017 0.000 2.364 80 Q HA 0.026 4.367 4.340 0.001 0.000 0.267 80 Q C -0.180 175.840 176.000 0.034 0.000 0.999 80 Q CA -0.069 55.754 55.803 0.033 0.000 0.886 80 Q CB 0.123 28.906 28.738 0.075 0.000 1.243 80 Q HN 0.212 nan 8.270 nan 0.000 0.415 81 N N 3.248 121.962 118.700 0.024 0.000 2.602 81 N HA 0.073 4.814 4.740 0.001 0.000 0.238 81 N C -1.025 174.502 175.510 0.028 0.000 1.084 81 N CA -0.126 52.936 53.050 0.021 0.000 0.952 81 N CB 0.706 39.200 38.487 0.010 0.000 1.244 81 N HN 0.527 nan 8.380 nan 0.000 0.512 82 D N 1.919 122.339 120.400 0.033 0.000 2.339 82 D HA 0.208 4.849 4.640 0.001 0.000 0.217 82 D C 0.976 177.285 176.300 0.016 0.000 1.050 82 D CA 0.687 54.704 54.000 0.028 0.000 0.856 82 D CB -0.054 40.765 40.800 0.032 0.000 0.922 82 D HN 0.716 nan 8.370 nan 0.000 0.518 83 G N 1.273 110.081 108.800 0.014 0.000 2.782 83 G HA2 -0.218 3.743 3.960 0.001 0.000 0.228 83 G HA3 -0.218 3.743 3.960 0.001 0.000 0.228 83 G C -1.412 173.492 174.900 0.006 0.000 1.372 83 G CA -0.206 44.899 45.100 0.008 0.000 0.862 83 G HN 0.042 nan 8.290 nan 0.000 0.547 84 P HA 0.044 nan 4.420 nan 0.000 0.217 84 P C 0.908 178.207 177.300 -0.001 0.000 1.150 84 P CA 2.177 65.278 63.100 0.002 0.000 0.832 84 P CB -0.010 31.690 31.700 0.001 0.000 0.787 85 S N -0.837 114.862 115.700 -0.003 0.000 2.386 85 S HA 0.406 4.877 4.470 0.001 0.000 0.152 85 S C -2.508 172.087 174.600 -0.009 0.000 1.511 85 S CA -1.133 57.063 58.200 -0.007 0.000 1.246 85 S CB 0.277 63.473 63.200 -0.007 0.000 1.338 85 S HN -0.042 nan 8.310 nan 0.000 0.409 86 P HA 0.454 nan 4.420 nan 0.000 0.274 86 P C 0.276 177.563 177.300 -0.022 0.000 1.237 86 P CA -0.426 62.666 63.100 -0.013 0.000 0.793 86 P CB 0.891 32.583 31.700 -0.013 0.000 0.977 87 V N -1.839 118.062 119.914 -0.020 0.000 3.193 87 V HA 0.389 4.509 4.120 0.001 0.000 0.320 87 V C 0.930 177.004 176.094 -0.034 0.000 1.112 87 V CA -0.678 61.606 62.300 -0.026 0.000 1.026 87 V CB 0.734 32.546 31.823 -0.018 0.000 1.128 87 V HN 0.576 nan 8.190 nan 0.000 0.452 88 V N -2.108 117.782 119.914 -0.040 0.000 5.114 88 V HA -0.256 3.865 4.120 0.001 0.000 0.239 88 V C 0.328 176.374 176.094 -0.080 0.000 0.680 88 V CA 1.671 63.939 62.300 -0.053 0.000 0.660 88 V CB -2.506 29.294 31.823 -0.038 0.000 0.454 88 V HN 1.364 nan 8.190 nan 0.000 0.752 89 Q N 0.689 120.432 119.800 -0.095 0.000 2.296 89 Q HA 0.632 4.973 4.340 0.001 0.000 0.262 89 Q C -0.138 175.722 176.000 -0.233 0.000 0.981 89 Q CA -0.626 55.092 55.803 -0.141 0.000 0.905 89 Q CB 1.028 29.699 28.738 -0.113 0.000 1.186 89 Q HN 0.844 nan 8.270 nan 0.000 0.399 90 I N 4.737 125.063 120.570 -0.406 0.000 2.336 90 I HA 0.180 4.351 4.170 0.001 0.000 0.292 90 I C -0.246 175.409 176.117 -0.769 0.000 0.991 90 I CA -0.875 60.081 61.300 -0.573 0.000 1.227 90 I CB 1.352 38.925 38.000 -0.711 0.000 1.366 90 I HN 0.593 nan 8.210 nan 0.000 0.466 91 I N 7.726 128.017 120.570 -0.464 0.000 2.270 91 I HA 0.099 4.270 4.170 0.001 0.000 0.300 91 I C 0.015 175.957 176.117 -0.293 0.000 1.186 91 I CA -0.387 60.717 61.300 -0.327 0.000 1.431 91 I CB -1.558 36.343 38.000 -0.165 0.000 1.485 91 I HN 0.361 nan 8.210 nan 0.000 0.650 92 Y N 2.777 122.996 120.300 -0.135 0.000 2.578 92 Y HA 0.086 4.636 4.550 0.001 0.000 0.339 92 Y C 1.674 177.541 175.900 -0.055 0.000 1.231 92 Y CA -0.169 57.815 58.100 -0.193 0.000 1.461 92 Y CB 0.356 38.732 38.460 -0.141 0.000 1.323 92 Y HN 0.599 nan 8.280 nan 0.000 0.590 93 S N 0.696 116.474 115.700 0.130 0.000 2.572 93 S HA -0.069 4.402 4.470 0.001 0.000 0.267 93 S C 1.151 175.873 174.600 0.202 0.000 1.361 93 S CA -0.267 58.016 58.200 0.139 0.000 1.009 93 S CB 0.942 64.221 63.200 0.132 0.000 0.888 93 S HN 0.807 nan 8.310 nan 0.000 0.553 94 E N 1.252 121.544 120.200 0.154 0.000 2.051 94 E HA -0.107 4.244 4.350 0.001 0.000 0.192 94 E C 1.935 178.646 176.600 0.185 0.000 0.991 94 E CA 1.792 58.286 56.400 0.156 0.000 0.799 94 E CB -0.302 29.470 29.700 0.120 0.000 0.748 94 E HN 0.768 nan 8.360 nan 0.000 0.449 95 K N -0.877 119.634 120.400 0.184 0.000 2.032 95 K HA -0.152 4.169 4.320 0.001 0.000 0.209 95 K C 2.092 178.806 176.600 0.190 0.000 1.048 95 K CA 1.564 57.964 56.287 0.189 0.000 0.927 95 K CB -0.406 32.153 32.500 0.098 0.000 0.712 95 K HN 0.149 nan 8.250 nan 0.000 0.441 96 F N 1.492 121.489 119.950 0.077 0.000 2.075 96 F HA -0.209 4.319 4.527 0.001 0.000 0.297 96 F C 2.568 178.398 175.800 0.050 0.000 1.113 96 F CA 1.456 59.505 58.000 0.082 0.000 1.218 96 F CB -0.014 39.033 39.000 0.079 0.000 0.984 96 F HN -0.107 nan 8.300 nan 0.000 0.472 97 R N 0.325 121.046 120.500 0.369 0.000 2.096 97 R HA -0.209 4.132 4.340 0.001 0.000 0.235 97 R C 1.950 178.306 176.300 0.093 0.000 1.127 97 R CA 2.084 58.297 56.100 0.188 0.000 0.968 97 R CB -0.756 29.672 30.300 0.213 0.000 0.861 97 R HN 0.480 nan 8.270 nan 0.000 0.440 98 D N -0.497 119.970 120.400 0.113 0.000 2.097 98 D HA -0.141 4.500 4.640 0.001 0.000 0.195 98 D C 1.882 178.183 176.300 0.001 0.000 0.989 98 D CA 1.394 55.459 54.000 0.109 0.000 0.827 98 D CB 0.087 40.986 40.800 0.165 0.000 0.966 98 D HN 0.049 nan 8.370 nan 0.000 0.456 99 V N -0.308 119.533 119.914 -0.122 0.000 2.332 99 V HA -0.253 3.868 4.120 0.001 0.000 0.248 99 V C 1.920 177.721 176.094 -0.489 0.000 1.055 99 V CA 1.697 63.738 62.300 -0.432 0.000 1.038 99 V CB -0.681 30.848 31.823 -0.490 0.000 0.651 99 V HN 0.357 nan 8.190 nan 0.000 0.450 100 Y N -0.086 120.005 120.300 -0.348 0.000 2.395 100 Y HA -0.117 4.434 4.550 0.001 0.000 0.293 100 Y C 2.391 178.186 175.900 -0.175 0.000 1.123 100 Y CA 1.287 59.212 58.100 -0.291 0.000 1.227 100 Y CB -0.201 38.007 38.460 -0.421 0.000 1.012 100 Y HN 0.304 nan 8.280 nan 0.000 0.552 101 D N -0.858 119.492 120.400 -0.083 0.000 2.123 101 D HA -0.212 4.429 4.640 0.001 0.000 0.196 101 D C 1.756 177.854 176.300 -0.337 0.000 0.992 101 D CA 1.636 55.530 54.000 -0.177 0.000 0.833 101 D CB -0.451 40.241 40.800 -0.181 0.000 0.954 101 D HN 0.350 nan 8.370 nan 0.000 0.455 102 Y N -0.581 119.533 120.300 -0.310 0.000 2.263 102 Y HA -0.079 4.472 4.550 0.001 0.000 0.292 102 Y C 2.108 177.796 175.900 -0.353 0.000 1.130 102 Y CA 0.431 58.291 58.100 -0.400 0.000 1.179 102 Y CB -0.420 37.582 38.460 -0.764 0.000 0.998 102 Y HN -0.075 nan 8.280 nan 0.000 0.532 103 F N 1.095 120.810 119.950 -0.392 0.000 2.095 103 F HA -0.234 4.294 4.527 0.001 0.000 0.298 103 F C 2.267 177.890 175.800 -0.295 0.000 1.104 103 F CA 1.615 59.379 58.000 -0.393 0.000 1.232 103 F CB -0.358 38.321 39.000 -0.535 0.000 0.987 103 F HN -0.157 nan 8.300 nan 0.000 0.475 104 R N -0.052 120.272 120.500 -0.294 0.000 2.096 104 R HA -0.127 4.214 4.340 0.001 0.000 0.235 104 R C 2.451 178.537 176.300 -0.356 0.000 1.127 104 R CA 1.176 57.075 56.100 -0.335 0.000 0.968 104 R CB -0.772 29.444 30.300 -0.141 0.000 0.861 104 R HN 0.409 nan 8.270 nan 0.000 0.440 105 A N 0.751 123.399 122.820 -0.287 0.000 1.930 105 A HA -0.127 4.194 4.320 0.001 0.000 0.217 105 A C 2.321 179.792 177.584 -0.187 0.000 1.175 105 A CA 1.666 53.582 52.037 -0.201 0.000 0.627 105 A CB -0.585 18.321 19.000 -0.156 0.000 0.815 105 A HN 0.269 nan 8.150 nan 0.000 0.443 106 V N -2.280 117.489 119.914 -0.241 0.000 2.453 106 V HA -0.127 3.994 4.120 0.001 0.000 0.247 106 V C 2.258 178.099 176.094 -0.423 0.000 1.048 106 V CA 1.784 63.963 62.300 -0.202 0.000 1.049 106 V CB -0.992 30.803 31.823 -0.047 0.000 0.672 106 V HN 0.307 nan 8.190 nan 0.000 0.457 107 L N 0.943 121.655 121.223 -0.851 0.000 2.012 107 L HA -0.182 4.159 4.340 0.001 0.000 0.210 107 L C 2.772 179.407 176.870 -0.392 0.000 1.073 107 L CA 2.764 57.050 54.840 -0.922 0.000 0.748 107 L CB -0.885 40.519 42.059 -1.091 0.000 0.891 107 L HN 0.656 nan 8.230 nan 0.000 0.431 108 Q N -0.684 118.934 119.800 -0.304 0.000 2.046 108 Q HA -0.235 4.106 4.340 0.001 0.000 0.200 108 Q C 2.261 178.210 176.000 -0.085 0.000 0.975 108 Q CA 1.640 57.350 55.803 -0.155 0.000 0.836 108 Q CB -0.207 28.449 28.738 -0.137 0.000 0.896 108 Q HN 0.428 nan 8.270 nan 0.000 0.428 109 R N 0.717 121.172 120.500 -0.075 0.000 2.285 109 R HA -0.083 4.257 4.340 0.001 0.000 0.213 109 R C 0.002 176.315 176.300 0.022 0.000 1.068 109 R CA 0.749 56.839 56.100 -0.018 0.000 1.004 109 R CB -0.071 30.228 30.300 -0.002 0.000 0.873 109 R HN 0.361 nan 8.270 nan 0.000 0.467 110 D N 1.557 121.977 120.400 0.034 0.000 2.697 110 D HA -0.207 4.434 4.640 0.001 0.000 0.235 110 D C -0.843 175.569 176.300 0.188 0.000 1.167 110 D CA 0.778 54.874 54.000 0.160 0.000 0.656 110 D CB -0.838 40.046 40.800 0.139 0.000 1.025 110 D HN 0.412 nan 8.370 nan 0.000 0.419 111 E N 0.870 121.187 120.200 0.195 0.000 2.129 111 E HA 0.063 4.414 4.350 0.001 0.000 0.283 111 E C 0.205 176.951 176.600 0.243 0.000 1.080 111 E CA -0.426 56.076 56.400 0.171 0.000 0.867 111 E CB 0.444 30.223 29.700 0.131 0.000 1.056 111 E HN 0.076 nan 8.360 nan 0.000 0.404 112 R N 3.268 123.838 120.500 0.117 0.000 4.071 112 R HA 0.132 4.472 4.340 0.001 0.000 0.220 112 R C -0.356 175.956 176.300 0.020 0.000 1.614 112 R CA -0.155 55.965 56.100 0.032 0.000 1.505 112 R CB -0.191 30.093 30.300 -0.026 0.000 1.384 112 R HN 0.432 nan 8.270 nan 0.000 0.758 113 S N -1.688 114.055 115.700 0.071 0.000 2.634 113 S HA 0.273 4.744 4.470 0.001 0.000 0.296 113 S C 0.940 175.579 174.600 0.066 0.000 1.104 113 S CA -0.786 57.434 58.200 0.033 0.000 0.920 113 S CB 2.518 65.724 63.200 0.009 0.000 1.111 113 S HN 0.172 nan 8.310 nan 0.000 0.493 114 E N 1.379 121.587 120.200 0.013 0.000 2.077 114 E HA -0.171 4.180 4.350 0.001 0.000 0.193 114 E C 2.184 178.849 176.600 0.108 0.000 0.989 114 E CA 2.116 58.538 56.400 0.037 0.000 0.800 114 E CB -0.260 29.415 29.700 -0.042 0.000 0.746 114 E HN 0.760 nan 8.360 nan 0.000 0.452 115 R N -0.027 120.500 120.500 0.045 0.000 2.115 115 R HA 0.067 4.408 4.340 0.001 0.000 0.230 115 R C 2.304 178.805 176.300 0.335 0.000 1.111 115 R CA 1.272 57.441 56.100 0.115 0.000 0.976 115 R CB -0.627 29.550 30.300 -0.204 0.000 0.870 115 R HN 0.124 nan 8.270 nan 0.000 0.445 116 A N 1.207 124.208 122.820 0.301 0.000 1.940 116 A HA -0.168 4.152 4.320 0.001 0.000 0.219 116 A C 1.983 179.775 177.584 0.345 0.000 1.176 116 A CA 1.260 53.537 52.037 0.401 0.000 0.631 116 A CB -0.686 18.559 19.000 0.409 0.000 0.814 116 A HN 0.482 nan 8.150 nan 0.000 0.446 117 F N 0.809 120.836 119.950 0.128 0.000 2.084 117 F HA -0.099 4.428 4.527 0.001 0.000 0.296 117 F C 2.141 177.940 175.800 -0.000 0.000 1.111 117 F CA 2.048 60.073 58.000 0.040 0.000 1.224 117 F CB -0.212 38.769 39.000 -0.032 0.000 0.991 117 F HN 0.116 nan 8.300 nan 0.000 0.471 118 K N -0.023 120.371 120.400 -0.010 0.000 2.209 118 K HA -0.178 4.143 4.320 0.001 0.000 0.204 118 K C 1.950 178.507 176.600 -0.071 0.000 1.048 118 K CA 1.475 57.690 56.287 -0.120 0.000 0.940 118 K CB -0.564 31.942 32.500 0.010 0.000 0.729 118 K HN 0.317 nan 8.250 nan 0.000 0.451 119 L N 1.563 122.825 121.223 0.066 0.000 2.141 119 L HA -0.141 4.200 4.340 0.001 0.000 0.209 119 L C 2.270 179.023 176.870 -0.195 0.000 1.094 119 L CA 1.923 56.760 54.840 -0.004 0.000 0.763 119 L CB -0.783 41.291 42.059 0.024 0.000 0.908 119 L HN 0.245 nan 8.230 nan 0.000 0.437 120 T N -2.862 111.571 114.554 -0.202 0.000 2.915 120 T HA -0.225 4.125 4.350 0.001 0.000 0.269 120 T C 2.051 176.473 174.700 -0.464 0.000 1.071 120 T CA 1.192 63.098 62.100 -0.322 0.000 1.132 120 T CB -0.593 68.144 68.868 -0.218 0.000 0.878 120 T HN 0.476 nan 8.240 nan 0.000 0.479 121 R N 1.335 121.560 120.500 -0.458 0.000 2.092 121 R HA -0.131 4.210 4.340 0.001 0.000 0.231 121 R C 1.615 177.747 176.300 -0.281 0.000 1.119 121 R CA 1.820 57.664 56.100 -0.426 0.000 0.970 121 R CB -0.448 29.580 30.300 -0.453 0.000 0.864 121 R HN 0.296 nan 8.270 nan 0.000 0.440 122 D N 0.532 120.787 120.400 -0.242 0.000 2.117 122 D HA -0.081 4.560 4.640 0.001 0.000 0.198 122 D C 1.737 177.844 176.300 -0.322 0.000 0.982 122 D CA 1.536 55.419 54.000 -0.195 0.000 0.828 122 D CB -0.207 40.532 40.800 -0.101 0.000 0.967 122 D HN 0.391 nan 8.370 nan 0.000 0.464 123 A N 0.330 122.841 122.820 -0.515 0.000 2.015 123 A HA -0.091 4.229 4.320 0.001 0.000 0.219 123 A C 2.309 179.625 177.584 -0.446 0.000 1.163 123 A CA 0.739 52.315 52.037 -0.770 0.000 0.646 123 A CB -0.499 17.811 19.000 -1.149 0.000 0.806 123 A HN 0.197 nan 8.150 nan 0.000 0.448 124 I N -1.225 119.087 120.570 -0.432 0.000 2.333 124 I HA -0.159 4.012 4.170 0.001 0.000 0.246 124 I C 2.466 178.491 176.117 -0.154 0.000 1.106 124 I CA 1.277 62.358 61.300 -0.366 0.000 1.411 124 I CB -0.239 37.398 38.000 -0.605 0.000 1.082 124 I HN 0.451 nan 8.210 nan 0.000 0.420 125 E N 1.208 121.328 120.200 -0.134 0.000 2.118 125 E HA -0.237 4.114 4.350 0.001 0.000 0.195 125 E C 2.257 178.850 176.600 -0.011 0.000 0.992 125 E CA 1.283 57.651 56.400 -0.052 0.000 0.804 125 E CB 0.027 29.695 29.700 -0.053 0.000 0.741 125 E HN 0.435 nan 8.360 nan 0.000 0.458 126 L N -0.095 121.116 121.223 -0.020 0.000 2.131 126 L HA -0.037 4.304 4.340 0.001 0.000 0.206 126 L C 0.990 177.994 176.870 0.224 0.000 1.087 126 L CA 0.518 55.422 54.840 0.107 0.000 0.767 126 L CB 0.095 42.177 42.059 0.037 0.000 0.917 126 L HN 0.048 nan 8.230 nan 0.000 0.441 127 N N -0.705 118.085 118.700 0.151 0.000 2.685 127 N HA 0.260 5.000 4.740 0.001 0.000 0.252 127 N C 0.212 175.791 175.510 0.115 0.000 1.261 127 N CA 0.141 53.294 53.050 0.172 0.000 0.768 127 N CB 1.308 39.917 38.487 0.202 0.000 1.304 127 N HN 0.020 nan 8.380 nan 0.000 0.536 128 A N 1.726 124.633 122.820 0.145 0.000 2.172 128 A HA 0.152 4.473 4.320 0.001 0.000 0.216 128 A C 1.638 179.463 177.584 0.402 0.000 1.154 128 A CA 1.405 53.593 52.037 0.252 0.000 0.701 128 A CB -0.150 18.995 19.000 0.242 0.000 0.789 128 A HN 0.596 nan 8.150 nan 0.000 0.465 129 A N -0.246 122.736 122.820 0.271 0.000 2.307 129 A HA 0.105 4.426 4.320 0.001 0.000 0.218 129 A C 0.939 178.692 177.584 0.282 0.000 1.228 129 A CA -0.157 52.053 52.037 0.287 0.000 0.857 129 A CB -0.430 18.700 19.000 0.217 0.000 0.897 129 A HN 0.399 nan 8.150 nan 0.000 0.495 130 N N 1.160 119.975 118.700 0.191 0.000 2.549 130 N HA 0.016 4.757 4.740 0.001 0.000 0.267 130 N C 0.844 176.414 175.510 0.100 0.000 1.182 130 N CA -0.162 52.901 53.050 0.022 0.000 1.019 130 N CB -0.073 38.363 38.487 -0.084 0.000 1.380 130 N HN 0.560 nan 8.380 nan 0.000 0.505 131 Y N 1.776 122.246 120.300 0.283 0.000 2.283 131 Y HA -0.181 4.370 4.550 0.001 0.000 0.285 131 Y C 1.737 177.835 175.900 0.330 0.000 1.176 131 Y CA 1.228 59.529 58.100 0.334 0.000 1.229 131 Y CB -1.021 37.556 38.460 0.196 0.000 0.975 131 Y HN 0.197 nan 8.280 nan 0.000 0.537 132 T N 0.345 114.691 114.554 -0.347 0.000 2.821 132 T HA -0.125 4.226 4.350 0.001 0.000 0.267 132 T C 2.003 176.837 174.700 0.224 0.000 1.046 132 T CA 1.581 63.684 62.100 0.006 0.000 1.139 132 T CB -0.560 68.263 68.868 -0.076 0.000 0.871 132 T HN 0.314 nan 8.240 nan 0.000 0.454 133 V N -0.285 119.623 119.914 -0.009 0.000 2.323 133 V HA -0.121 3.999 4.120 0.001 0.000 0.244 133 V C 2.057 178.162 176.094 0.019 0.000 1.041 133 V CA 1.279 63.455 62.300 -0.206 0.000 1.025 133 V CB -0.693 30.728 31.823 -0.671 0.000 0.656 133 V HN 0.594 nan 8.190 nan 0.000 0.451 134 W N -0.611 120.738 121.300 0.083 0.000 2.358 134 W HA -0.161 4.499 4.660 0.001 0.000 0.303 134 W C 2.586 179.245 176.519 0.234 0.000 1.208 134 W CA 1.673 59.081 57.345 0.107 0.000 1.274 134 W CB -0.586 28.936 29.460 0.104 0.000 1.138 134 W HN 0.295 nan 8.180 nan 0.000 0.515 135 H N -0.957 118.397 119.070 0.474 0.000 2.319 135 H HA -0.256 4.301 4.556 0.001 0.000 0.297 135 H C 2.044 177.614 175.328 0.403 0.000 1.097 135 H CA 2.208 58.503 56.048 0.413 0.000 1.285 135 H CB -0.648 29.340 29.762 0.377 0.000 1.368 135 H HN 0.168 nan 8.280 nan 0.000 0.495 136 F N 1.610 121.769 119.950 0.349 0.000 2.234 136 F HA -0.086 4.442 4.527 0.001 0.000 0.299 136 F C 2.932 178.868 175.800 0.226 0.000 1.087 136 F CA 1.264 59.438 58.000 0.291 0.000 1.340 136 F CB -0.311 38.912 39.000 0.372 0.000 1.031 136 F HN 0.010 nan 8.300 nan 0.000 0.500 137 R N 0.151 120.815 120.500 0.273 0.000 2.115 137 R HA -0.104 4.237 4.340 0.001 0.000 0.230 137 R C 2.333 178.793 176.300 0.267 0.000 1.111 137 R CA 1.219 57.450 56.100 0.219 0.000 0.976 137 R CB -0.124 30.252 30.300 0.126 0.000 0.870 137 R HN 0.235 nan 8.270 nan 0.000 0.445 138 R N -0.354 120.311 120.500 0.275 0.000 2.115 138 R HA -0.026 4.314 4.340 0.001 0.000 0.226 138 R C 2.210 178.613 176.300 0.172 0.000 1.100 138 R CA 1.080 57.379 56.100 0.330 0.000 0.980 138 R CB -0.092 30.391 30.300 0.306 0.000 0.875 138 R HN 0.090 nan 8.270 nan 0.000 0.445 139 V N 1.741 121.641 119.914 -0.023 0.000 2.407 139 V HA -0.228 3.893 4.120 0.001 0.000 0.248 139 V C 2.261 178.256 176.094 -0.164 0.000 1.055 139 V CA 1.629 63.856 62.300 -0.121 0.000 1.049 139 V CB -0.375 31.317 31.823 -0.218 0.000 0.662 139 V HN 0.290 nan 8.190 nan 0.000 0.455 140 L N -0.931 120.174 121.223 -0.196 0.000 2.109 140 L HA -0.113 4.227 4.340 0.001 0.000 0.207 140 L C 2.390 179.185 176.870 -0.125 0.000 1.086 140 L CA 1.242 55.989 54.840 -0.155 0.000 0.760 140 L CB -0.596 41.435 42.059 -0.046 0.000 0.910 140 L HN 0.292 nan 8.230 nan 0.000 0.437 141 L N -0.359 120.859 121.223 -0.008 0.000 2.079 141 L HA -0.214 4.127 4.340 0.001 0.000 0.210 141 L C 2.852 179.643 176.870 -0.132 0.000 1.081 141 L CA 1.365 56.181 54.840 -0.041 0.000 0.752 141 L CB -0.534 41.653 42.059 0.213 0.000 0.896 141 L HN 0.214 nan 8.230 nan 0.000 0.433 142 R N -0.755 119.655 120.500 -0.150 0.000 2.062 142 R HA -0.105 4.236 4.340 0.001 0.000 0.231 142 R C 2.614 178.807 176.300 -0.177 0.000 1.136 142 R CA 1.525 57.483 56.100 -0.237 0.000 0.948 142 R CB -0.500 29.660 30.300 -0.234 0.000 0.845 142 R HN 0.169 nan 8.270 nan 0.000 0.430 143 S N 1.027 116.638 115.700 -0.148 0.000 2.351 143 S HA -0.068 4.402 4.470 0.001 0.000 0.220 143 S C 1.788 176.304 174.600 -0.139 0.000 1.035 143 S CA 1.204 59.326 58.200 -0.131 0.000 1.031 143 S CB -0.172 62.954 63.200 -0.122 0.000 0.928 143 S HN 0.205 nan 8.310 nan 0.000 0.433 144 L N 1.252 122.373 121.223 -0.170 0.000 2.610 144 L HA 0.089 4.430 4.340 0.001 0.000 0.232 144 L C 0.276 177.032 176.870 -0.188 0.000 1.149 144 L CA 0.335 55.063 54.840 -0.186 0.000 0.872 144 L CB -0.576 41.327 42.059 -0.260 0.000 0.992 144 L HN 0.398 nan 8.230 nan 0.000 0.447 145 Q N 0.311 120.003 119.800 -0.181 0.000 2.451 145 Q HA -0.161 4.180 4.340 0.001 0.000 0.305 145 Q C -0.313 175.589 176.000 -0.164 0.000 1.345 145 Q CA 0.608 56.313 55.803 -0.163 0.000 0.854 145 Q CB -1.088 27.571 28.738 -0.132 0.000 1.162 145 Q HN 0.392 nan 8.270 nan 0.000 0.440 146 K N 1.155 121.435 120.400 -0.201 0.000 2.180 146 K HA 0.114 4.434 4.320 0.001 0.000 0.251 146 K C 0.197 176.735 176.600 -0.103 0.000 1.014 146 K CA -0.351 55.813 56.287 -0.205 0.000 0.913 146 K CB 0.391 32.682 32.500 -0.347 0.000 1.008 146 K HN 0.151 nan 8.250 nan 0.000 0.490 147 D N 1.760 122.114 120.400 -0.076 0.000 2.344 147 D HA 0.026 4.667 4.640 0.001 0.000 0.253 147 D C 0.874 177.185 176.300 0.018 0.000 1.255 147 D CA 0.066 54.050 54.000 -0.026 0.000 0.894 147 D CB 0.154 40.940 40.800 -0.022 0.000 1.067 147 D HN 0.345 nan 8.370 nan 0.000 0.492 148 L N 2.787 124.037 121.223 0.044 0.000 2.275 148 L HA -0.114 4.227 4.340 0.001 0.000 0.215 148 L C 2.080 178.997 176.870 0.078 0.000 1.119 148 L CA 0.581 55.480 54.840 0.100 0.000 0.790 148 L CB -0.226 41.920 42.059 0.145 0.000 0.919 148 L HN 0.474 nan 8.230 nan 0.000 0.443 149 Q N 0.390 120.219 119.800 0.048 0.000 2.172 149 Q HA -0.203 4.138 4.340 0.001 0.000 0.200 149 Q C 1.970 177.993 176.000 0.040 0.000 0.964 149 Q CA 1.285 57.108 55.803 0.032 0.000 0.855 149 Q CB 0.100 28.849 28.738 0.018 0.000 0.918 149 Q HN 0.215 nan 8.270 nan 0.000 0.444 150 E N 0.304 120.534 120.200 0.051 0.000 2.077 150 E HA -0.190 4.161 4.350 0.001 0.000 0.193 150 E C 1.643 178.316 176.600 0.121 0.000 0.989 150 E CA 1.389 57.830 56.400 0.068 0.000 0.800 150 E CB -0.164 29.569 29.700 0.054 0.000 0.746 150 E HN 0.414 nan 8.360 nan 0.000 0.452 151 E N -0.618 119.671 120.200 0.147 0.000 2.110 151 E HA -0.147 4.204 4.350 0.001 0.000 0.193 151 E C 1.865 178.576 176.600 0.185 0.000 0.988 151 E CA 1.209 57.753 56.400 0.239 0.000 0.804 151 E CB -0.134 29.718 29.700 0.253 0.000 0.745 151 E HN 0.196 nan 8.360 nan 0.000 0.458 152 M N 0.669 120.310 119.600 0.069 0.000 2.108 152 M HA -0.152 4.329 4.480 0.001 0.000 0.261 152 M C 1.625 177.890 176.300 -0.059 0.000 1.066 152 M CA 1.300 56.581 55.300 -0.030 0.000 1.107 152 M CB -1.050 31.515 32.600 -0.058 0.000 1.356 152 M HN 0.179 nan 8.290 nan 0.000 0.406 153 N N -0.169 118.531 118.700 0.001 0.000 2.120 153 N HA -0.198 4.543 4.740 0.001 0.000 0.188 153 N C 1.661 177.185 175.510 0.023 0.000 1.024 153 N CA 1.198 54.243 53.050 -0.008 0.000 0.852 153 N CB -0.921 37.584 38.487 0.029 0.000 1.003 153 N HN 0.392 nan 8.380 nan 0.000 0.424 154 Y N 1.630 121.922 120.300 -0.013 0.000 2.053 154 Y HA -0.177 4.374 4.550 0.001 0.000 0.277 154 Y C 2.247 178.136 175.900 -0.018 0.000 1.159 154 Y CA 1.266 59.369 58.100 0.005 0.000 1.125 154 Y CB -0.741 37.754 38.460 0.057 0.000 0.969 154 Y HN -0.049 nan 8.280 nan 0.000 0.492 155 I N 0.471 120.922 120.570 -0.199 0.000 2.756 155 I HA -0.241 3.930 4.170 0.001 0.000 0.262 155 I C 1.967 177.832 176.117 -0.420 0.000 1.225 155 I CA 0.936 62.032 61.300 -0.340 0.000 1.472 155 I CB -0.572 37.369 38.000 -0.098 0.000 1.094 155 I HN 0.375 nan 8.210 nan 0.000 0.454 156 I N -0.081 120.247 120.570 -0.404 0.000 2.333 156 I HA -0.161 4.010 4.170 0.001 0.000 0.246 156 I C 2.552 178.516 176.117 -0.255 0.000 1.106 156 I CA 1.172 62.172 61.300 -0.499 0.000 1.411 156 I CB -1.322 36.406 38.000 -0.454 0.000 1.082 156 I HN 0.216 nan 8.210 nan 0.000 0.420 157 A N 1.758 124.458 122.820 -0.200 0.000 1.877 157 A HA -0.160 4.161 4.320 0.001 0.000 0.216 157 A C 2.223 179.714 177.584 -0.155 0.000 1.186 157 A CA 1.340 53.302 52.037 -0.124 0.000 0.620 157 A CB -0.540 18.408 19.000 -0.088 0.000 0.822 157 A HN 0.253 nan 8.150 nan 0.000 0.443 158 I N -0.001 120.408 120.570 -0.268 0.000 2.252 158 I HA -0.210 3.961 4.170 0.001 0.000 0.245 158 I C 2.440 178.435 176.117 -0.203 0.000 1.102 158 I CA 1.175 62.329 61.300 -0.243 0.000 1.385 158 I CB -1.283 36.520 38.000 -0.329 0.000 1.064 158 I HN 0.303 nan 8.210 nan 0.000 0.414 159 I N 0.694 121.097 120.570 -0.279 0.000 2.127 159 I HA -0.283 3.887 4.170 0.001 0.000 0.241 159 I C 2.565 178.599 176.117 -0.137 0.000 1.075 159 I CA 1.300 62.408 61.300 -0.320 0.000 1.334 159 I CB -0.466 37.226 38.000 -0.514 0.000 1.040 159 I HN 0.225 nan 8.210 nan 0.000 0.405 160 E N 0.890 121.066 120.200 -0.039 0.000 2.086 160 E HA -0.291 4.059 4.350 0.001 0.000 0.200 160 E C 2.049 178.637 176.600 -0.021 0.000 1.012 160 E CA 1.703 58.103 56.400 -0.001 0.000 0.812 160 E CB -0.389 29.328 29.700 0.028 0.000 0.743 160 E HN 0.621 nan 8.360 nan 0.000 0.453 161 E N 0.267 120.443 120.200 -0.040 0.000 2.150 161 E HA -0.110 4.241 4.350 0.001 0.000 0.193 161 E C 0.566 177.156 176.600 -0.017 0.000 0.985 161 E CA 0.655 57.041 56.400 -0.025 0.000 0.814 161 E CB 0.139 29.822 29.700 -0.028 0.000 0.752 161 E HN 0.220 nan 8.360 nan 0.000 0.466 162 Q N -0.256 119.521 119.800 -0.037 0.000 3.394 162 Q HA 0.117 4.457 4.340 0.001 0.000 0.285 162 Q C -2.158 173.824 176.000 -0.030 0.000 0.866 162 Q CA -1.110 54.683 55.803 -0.016 0.000 0.844 162 Q CB 1.417 30.150 28.738 -0.007 0.000 1.472 162 Q HN 0.108 nan 8.270 nan 0.000 0.401 163 P HA -0.139 nan 4.420 nan 0.000 0.223 163 P C 0.371 177.814 177.300 0.239 0.000 1.151 163 P CA 0.949 64.115 63.100 0.110 0.000 0.787 163 P CB 0.338 32.117 31.700 0.131 0.000 0.788 164 K N -0.214 120.253 120.400 0.111 0.000 2.469 164 K HA 0.091 4.412 4.320 0.001 0.000 0.201 164 K C 0.799 177.338 176.600 -0.102 0.000 1.028 164 K CA -0.232 56.089 56.287 0.057 0.000 1.170 164 K CB -0.095 32.473 32.500 0.113 0.000 0.874 164 K HN 0.099 nan 8.250 nan 0.000 0.507 165 N N 0.353 118.995 118.700 -0.095 0.000 2.479 165 N HA 0.021 4.761 4.740 0.001 0.000 0.285 165 N C 0.349 175.780 175.510 -0.132 0.000 1.075 165 N CA -0.006 53.018 53.050 -0.043 0.000 0.967 165 N CB 0.690 39.187 38.487 0.017 0.000 1.137 165 N HN -0.058 nan 8.380 nan 0.000 0.472 166 Y N 2.107 122.361 120.300 -0.077 0.000 2.184 166 Y HA -0.112 4.439 4.550 0.002 0.000 0.290 166 Y C 2.411 178.304 175.900 -0.011 0.000 1.129 166 Y CA 1.232 59.330 58.100 -0.004 0.000 1.144 166 Y CB -0.138 38.370 38.460 0.080 0.000 0.995 166 Y HN 0.585 nan 8.280 nan 0.000 0.513 167 Q N 0.153 120.006 119.800 0.089 0.000 2.181 167 Q HA -0.145 4.196 4.340 0.001 0.000 0.205 167 Q C 2.359 178.026 176.000 -0.554 0.000 0.980 167 Q CA 1.872 57.555 55.803 -0.200 0.000 0.862 167 Q CB -0.445 28.138 28.738 -0.258 0.000 0.905 167 Q HN 0.508 nan 8.270 nan 0.000 0.429 168 V N -3.273 116.357 119.914 -0.473 0.000 2.515 168 V HA -0.157 3.963 4.120 0.001 0.000 0.250 168 V C 1.551 177.359 176.094 -0.477 0.000 1.058 168 V CA 1.520 63.454 62.300 -0.610 0.000 1.064 168 V CB -1.029 30.506 31.823 -0.479 0.000 0.675 168 V HN 0.363 nan 8.190 nan 0.000 0.461 169 W N 0.088 121.212 121.300 -0.293 0.000 2.443 169 W HA 0.095 4.756 4.660 0.001 0.000 0.296 169 W C 2.665 179.028 176.519 -0.260 0.000 1.202 169 W CA 1.156 58.330 57.345 -0.285 0.000 1.312 169 W CB -0.653 28.673 29.460 -0.225 0.000 1.120 169 W HN 0.373 nan 8.180 nan 0.000 0.536 170 H N -0.950 118.102 119.070 -0.030 0.000 2.352 170 H HA -0.267 4.290 4.556 0.001 0.000 0.299 170 H C 2.082 177.296 175.328 -0.190 0.000 1.097 170 H CA 2.547 58.532 56.048 -0.105 0.000 1.311 170 H CB -0.559 29.163 29.762 -0.066 0.000 1.377 170 H HN 0.162 nan 8.280 nan 0.000 0.504 171 H N 0.182 118.960 119.070 -0.485 0.000 2.321 171 H HA -0.065 4.492 4.556 0.001 0.000 0.300 171 H C 2.662 177.727 175.328 -0.439 0.000 1.087 171 H CA 2.052 57.793 56.048 -0.512 0.000 1.319 171 H CB -0.142 29.276 29.762 -0.572 0.000 1.379 171 H HN 0.275 nan 8.280 nan 0.000 0.501 172 R N 0.249 120.536 120.500 -0.355 0.000 2.083 172 R HA -0.178 4.163 4.340 0.001 0.000 0.237 172 R C 2.552 178.686 176.300 -0.276 0.000 1.137 172 R CA 1.808 57.705 56.100 -0.339 0.000 0.951 172 R CB -0.210 29.879 30.300 -0.352 0.000 0.851 172 R HN 0.323 nan 8.270 nan 0.000 0.434 173 R N 0.007 120.344 120.500 -0.271 0.000 2.117 173 R HA -0.120 4.221 4.340 0.001 0.000 0.243 173 R C 1.935 178.006 176.300 -0.381 0.000 1.143 173 R CA 1.760 57.689 56.100 -0.286 0.000 0.968 173 R CB -0.249 29.743 30.300 -0.513 0.000 0.863 173 R HN 0.152 nan 8.270 nan 0.000 0.444 174 V N 1.107 120.659 119.914 -0.603 0.000 2.515 174 V HA -0.195 3.926 4.120 0.001 0.000 0.250 174 V C 2.250 177.820 176.094 -0.874 0.000 1.058 174 V CA 1.500 63.333 62.300 -0.778 0.000 1.064 174 V CB -0.290 30.941 31.823 -0.986 0.000 0.675 174 V HN 0.340 nan 8.190 nan 0.000 0.461 175 L N -0.679 120.152 121.223 -0.653 0.000 2.017 175 L HA -0.138 4.203 4.340 0.001 0.000 0.208 175 L C 2.480 179.313 176.870 -0.061 0.000 1.073 175 L CA 1.168 55.806 54.840 -0.336 0.000 0.745 175 L CB -0.789 41.121 42.059 -0.249 0.000 0.894 175 L HN 0.189 nan 8.230 nan 0.000 0.432 176 V N -0.010 119.896 119.914 -0.013 0.000 2.261 176 V HA -0.283 3.838 4.120 0.001 0.000 0.246 176 V C 2.378 178.647 176.094 0.292 0.000 1.047 176 V CA 1.894 64.285 62.300 0.151 0.000 1.015 176 V CB -0.596 31.387 31.823 0.266 0.000 0.642 176 V HN 0.442 nan 8.190 nan 0.000 0.446 177 E N -0.863 119.532 120.200 0.326 0.000 2.114 177 E HA -0.269 4.082 4.350 0.001 0.000 0.199 177 E C 2.074 178.896 176.600 0.370 0.000 1.008 177 E CA 1.943 58.559 56.400 0.361 0.000 0.810 177 E CB -0.198 29.654 29.700 0.254 0.000 0.739 177 E HN 0.666 nan 8.360 nan 0.000 0.456 178 W N 0.512 121.877 121.300 0.108 0.000 2.408 178 W HA -0.008 4.653 4.660 0.001 0.000 0.311 178 W C 2.043 178.601 176.519 0.065 0.000 1.190 178 W CA 0.513 57.896 57.345 0.063 0.000 1.321 178 W CB -0.974 28.495 29.460 0.016 0.000 1.143 178 W HN 0.077 nan 8.180 nan 0.000 0.501 179 L N 0.622 122.027 121.223 0.303 0.000 2.275 179 L HA -0.114 4.226 4.340 0.001 0.000 0.215 179 L C 0.885 177.857 176.870 0.170 0.000 1.119 179 L CA 1.037 55.986 54.840 0.181 0.000 0.790 179 L CB -0.900 41.232 42.059 0.122 0.000 0.919 179 L HN 0.027 nan 8.230 nan 0.000 0.443 180 K N 1.047 121.592 120.400 0.242 0.000 3.278 180 K HA -0.225 4.096 4.320 0.001 0.000 0.270 180 K C -0.305 176.419 176.600 0.207 0.000 0.955 180 K CA 0.632 57.115 56.287 0.326 0.000 0.723 180 K CB -1.486 31.174 32.500 0.267 0.000 1.382 180 K HN 0.242 nan 8.250 nan 0.000 0.461 181 D N 0.164 120.580 120.400 0.027 0.000 2.402 181 D HA 0.177 4.818 4.640 0.001 0.000 0.252 181 D C -1.867 174.256 176.300 -0.295 0.000 1.294 181 D CA -2.105 51.831 54.000 -0.106 0.000 0.948 181 D CB 1.359 42.144 40.800 -0.025 0.000 1.202 181 D HN -0.049 nan 8.370 nan 0.000 0.561 182 P HA 0.022 nan 4.420 nan 0.000 0.255 182 P C 0.919 178.058 177.300 -0.268 0.000 1.248 182 P CA 0.071 62.828 63.100 -0.572 0.000 0.807 182 P CB 0.228 31.371 31.700 -0.929 0.000 1.150 183 S N 0.698 116.295 115.700 -0.173 0.000 2.400 183 S HA -0.215 4.255 4.470 0.001 0.000 0.232 183 S C 1.792 176.349 174.600 -0.072 0.000 1.025 183 S CA 1.130 59.269 58.200 -0.102 0.000 0.993 183 S CB -1.013 62.147 63.200 -0.066 0.000 0.808 183 S HN 0.341 nan 8.310 nan 0.000 0.478 184 Q N -0.084 119.682 119.800 -0.056 0.000 2.319 184 Q HA 0.202 4.542 4.340 0.001 0.000 0.209 184 Q C 1.535 177.563 176.000 0.047 0.000 0.884 184 Q CA 0.016 55.813 55.803 -0.010 0.000 0.938 184 Q CB 0.101 28.827 28.738 -0.019 0.000 1.098 184 Q HN 0.419 nan 8.270 nan 0.000 0.517 185 E N 1.418 121.631 120.200 0.022 0.000 2.051 185 E HA -0.119 4.232 4.350 0.001 0.000 0.192 185 E C 1.979 178.639 176.600 0.100 0.000 0.991 185 E CA 0.994 57.465 56.400 0.119 0.000 0.799 185 E CB -0.057 29.663 29.700 0.033 0.000 0.748 185 E HN 0.382 nan 8.360 nan 0.000 0.449 186 L N 0.541 121.746 121.223 -0.031 0.000 2.156 186 L HA -0.085 4.255 4.340 0.001 0.000 0.208 186 L C 2.546 179.333 176.870 -0.137 0.000 1.095 186 L CA 0.925 55.695 54.840 -0.117 0.000 0.770 186 L CB -0.282 41.674 42.059 -0.171 0.000 0.914 186 L HN 0.143 nan 8.230 nan 0.000 0.439 187 E N 0.200 120.364 120.200 -0.061 0.000 2.076 187 E HA -0.210 4.141 4.350 0.001 0.000 0.190 187 E C 2.131 178.734 176.600 0.005 0.000 0.979 187 E CA 0.703 57.073 56.400 -0.051 0.000 0.807 187 E CB 0.003 29.694 29.700 -0.015 0.000 0.761 187 E HN 0.310 nan 8.360 nan 0.000 0.454 188 F N 1.847 121.770 119.950 -0.045 0.000 2.046 188 F HA -0.217 4.311 4.527 0.001 0.000 0.297 188 F C 1.945 177.748 175.800 0.005 0.000 1.123 188 F CA 1.656 59.644 58.000 -0.021 0.000 1.199 188 F CB -0.572 38.422 39.000 -0.010 0.000 0.972 188 F HN -0.013 nan 8.300 nan 0.000 0.474 189 I N 0.652 121.063 120.570 -0.265 0.000 2.194 189 I HA -0.375 3.796 4.170 0.001 0.000 0.246 189 I C 2.687 178.615 176.117 -0.314 0.000 1.093 189 I CA 1.487 62.605 61.300 -0.304 0.000 1.355 189 I CB -1.041 36.896 38.000 -0.106 0.000 1.046 189 I HN 0.304 nan 8.210 nan 0.000 0.413 190 A N 0.180 122.852 122.820 -0.247 0.000 1.978 190 A HA -0.310 4.011 4.320 0.001 0.000 0.220 190 A C 1.968 179.481 177.584 -0.118 0.000 1.170 190 A CA 2.350 54.290 52.037 -0.162 0.000 0.636 190 A CB -0.710 18.167 19.000 -0.206 0.000 0.810 190 A HN 0.527 nan 8.150 nan 0.000 0.448 191 D N -0.405 119.896 120.400 -0.165 0.000 2.123 191 D HA -0.123 4.518 4.640 0.001 0.000 0.200 191 D C 1.748 177.955 176.300 -0.154 0.000 0.976 191 D CA 1.148 55.073 54.000 -0.125 0.000 0.831 191 D CB -0.101 40.650 40.800 -0.081 0.000 0.974 191 D HN 0.278 nan 8.370 nan 0.000 0.469 192 I N 0.654 121.058 120.570 -0.278 0.000 2.226 192 I HA -0.210 3.961 4.170 0.001 0.000 0.245 192 I C 2.394 178.429 176.117 -0.136 0.000 1.100 192 I CA 0.939 62.117 61.300 -0.203 0.000 1.374 192 I CB -1.036 36.827 38.000 -0.228 0.000 1.057 192 I HN 0.249 nan 8.210 nan 0.000 0.413 193 L N 0.354 121.466 121.223 -0.186 0.000 2.201 193 L HA -0.198 4.143 4.340 0.001 0.000 0.212 193 L C 2.144 178.971 176.870 -0.071 0.000 1.105 193 L CA 1.068 55.804 54.840 -0.174 0.000 0.775 193 L CB -0.686 41.204 42.059 -0.281 0.000 0.913 193 L HN 0.319 nan 8.230 nan 0.000 0.440 194 N N -0.210 118.460 118.700 -0.050 0.000 2.309 194 N HA -0.196 4.545 4.740 0.001 0.000 0.182 194 N C 1.843 177.347 175.510 -0.010 0.000 1.018 194 N CA 1.097 54.138 53.050 -0.016 0.000 0.876 194 N CB 0.197 38.678 38.487 -0.010 0.000 0.972 194 N HN 0.398 nan 8.380 nan 0.000 0.434 195 Q N -1.601 118.188 119.800 -0.018 0.000 2.259 195 Q HA 0.059 4.400 4.340 0.001 0.000 0.201 195 Q C -0.426 175.581 176.000 0.012 0.000 0.938 195 Q CA 0.608 56.410 55.803 -0.002 0.000 0.872 195 Q CB 0.449 29.184 28.738 -0.004 0.000 0.971 195 Q HN 0.201 nan 8.270 nan 0.000 0.494 196 D N -0.675 119.730 120.400 0.009 0.000 2.421 196 D HA 0.330 4.971 4.640 0.001 0.000 0.254 196 D C -0.371 175.948 176.300 0.030 0.000 1.238 196 D CA -0.346 53.674 54.000 0.033 0.000 0.919 196 D CB 1.432 42.262 40.800 0.050 0.000 1.152 196 D HN 0.077 nan 8.370 nan 0.000 0.552 197 A N 3.910 126.769 122.820 0.066 0.000 2.168 197 A HA -0.025 4.295 4.320 0.001 0.000 0.215 197 A C 1.368 179.130 177.584 0.298 0.000 1.152 197 A CA 0.761 52.870 52.037 0.120 0.000 0.716 197 A CB 0.036 19.103 19.000 0.112 0.000 0.794 197 A HN 0.493 nan 8.150 nan 0.000 0.465 198 K N 0.121 120.662 120.400 0.236 0.000 2.387 198 K HA 0.078 4.398 4.320 0.001 0.000 0.203 198 K C 0.070 176.846 176.600 0.292 0.000 1.030 198 K CA -0.422 56.050 56.287 0.309 0.000 1.099 198 K CB 0.138 32.749 32.500 0.185 0.000 0.863 198 K HN 0.310 nan 8.250 nan 0.000 0.529 199 N N 1.677 120.482 118.700 0.176 0.000 2.418 199 N HA -0.133 4.608 4.740 0.001 0.000 0.277 199 N C 0.588 176.179 175.510 0.134 0.000 1.317 199 N CA 0.407 53.528 53.050 0.118 0.000 0.922 199 N CB 0.180 38.689 38.487 0.037 0.000 1.194 199 N HN 0.174 nan 8.380 nan 0.000 0.485 200 Y N 4.717 125.009 120.300 -0.015 0.000 2.114 200 Y HA -0.282 4.269 4.550 0.001 0.000 0.282 200 Y C 2.079 177.801 175.900 -0.296 0.000 1.165 200 Y CA 1.904 59.929 58.100 -0.126 0.000 1.148 200 Y CB -0.003 38.291 38.460 -0.276 0.000 0.972 200 Y HN 0.722 nan 8.280 nan 0.000 0.504 201 H N -1.487 117.423 119.070 -0.266 0.000 2.423 201 H HA -0.041 4.516 4.556 0.001 0.000 0.297 201 H C 2.292 176.954 175.328 -1.110 0.000 1.075 201 H CA 0.937 56.548 56.048 -0.728 0.000 1.342 201 H CB -0.410 28.644 29.762 -1.179 0.000 1.395 201 H HN 0.489 nan 8.280 nan 0.000 0.530 202 A N 0.969 123.268 122.820 -0.868 0.000 1.898 202 A HA -0.148 4.173 4.320 0.001 0.000 0.216 202 A C 2.198 179.499 177.584 -0.472 0.000 1.181 202 A CA 0.958 52.481 52.037 -0.856 0.000 0.620 202 A CB -1.057 17.620 19.000 -0.539 0.000 0.819 202 A HN 0.412 nan 8.150 nan 0.000 0.442 203 W N -0.349 120.760 121.300 -0.319 0.000 2.355 203 W HA -0.169 4.491 4.660 0.001 0.000 0.309 203 W C 2.650 178.983 176.519 -0.309 0.000 1.206 203 W CA 1.376 58.553 57.345 -0.279 0.000 1.284 203 W CB -0.247 29.012 29.460 -0.335 0.000 1.145 203 W HN 0.477 nan 8.180 nan 0.000 0.502 204 Q N -0.459 119.255 119.800 -0.145 0.000 2.152 204 Q HA -0.326 4.015 4.340 0.001 0.000 0.206 204 Q C 2.056 178.063 176.000 0.011 0.000 0.985 204 Q CA 2.133 57.855 55.803 -0.135 0.000 0.863 204 Q CB -0.319 28.319 28.738 -0.167 0.000 0.904 204 Q HN 0.388 nan 8.270 nan 0.000 0.422 205 H N -0.205 118.790 119.070 -0.125 0.000 2.372 205 H HA 0.038 4.595 4.556 0.001 0.000 0.301 205 H C 2.015 177.446 175.328 0.173 0.000 1.065 205 H CA 1.719 57.804 56.048 0.063 0.000 1.364 205 H CB 0.090 29.876 29.762 0.040 0.000 1.406 205 H HN 0.131 nan 8.280 nan 0.000 0.521 206 R N 0.161 120.667 120.500 0.009 0.000 2.096 206 R HA -0.173 4.168 4.340 0.001 0.000 0.240 206 R C 2.283 178.581 176.300 -0.003 0.000 1.139 206 R CA 2.111 58.198 56.100 -0.022 0.000 0.952 206 R CB -0.011 30.294 30.300 0.010 0.000 0.854 206 R HN 0.520 nan 8.270 nan 0.000 0.436 207 Q N -1.313 118.485 119.800 -0.004 0.000 2.119 207 Q HA -0.223 4.117 4.340 0.001 0.000 0.201 207 Q C 1.748 177.790 176.000 0.070 0.000 0.972 207 Q CA 1.593 57.352 55.803 -0.074 0.000 0.847 207 Q CB -0.217 28.253 28.738 -0.446 0.000 0.903 207 Q HN 0.506 nan 8.270 nan 0.000 0.433 208 W N 0.643 121.898 121.300 -0.075 0.000 2.388 208 W HA -0.148 4.513 4.660 0.001 0.000 0.294 208 W C 1.748 178.252 176.519 -0.025 0.000 1.212 208 W CA 1.014 58.348 57.345 -0.018 0.000 1.271 208 W CB -0.104 29.359 29.460 0.004 0.000 1.126 208 W HN -0.197 nan 8.180 nan 0.000 0.535 209 V N 1.245 121.065 119.914 -0.157 0.000 2.307 209 V HA -0.308 3.813 4.120 0.001 0.000 0.245 209 V C 2.250 178.158 176.094 -0.309 0.000 1.045 209 V CA 2.109 64.195 62.300 -0.357 0.000 1.024 209 V CB -0.879 30.788 31.823 -0.260 0.000 0.651 209 V HN 0.186 nan 8.190 nan 0.000 0.449 210 I N -0.375 120.014 120.570 -0.302 0.000 2.099 210 I HA -0.366 3.805 4.170 0.001 0.000 0.239 210 I C 2.684 178.406 176.117 -0.659 0.000 1.066 210 I CA 2.045 63.034 61.300 -0.519 0.000 1.324 210 I CB -0.367 37.292 38.000 -0.568 0.000 1.037 210 I HN 0.325 nan 8.210 nan 0.000 0.401 211 Q N 0.323 119.874 119.800 -0.416 0.000 2.152 211 Q HA -0.295 4.046 4.340 0.001 0.000 0.206 211 Q C 2.025 177.922 176.000 -0.170 0.000 0.985 211 Q CA 1.999 57.715 55.803 -0.146 0.000 0.863 211 Q CB 0.038 28.836 28.738 0.100 0.000 0.904 211 Q HN 0.311 nan 8.270 nan 0.000 0.422 212 E N -1.062 118.926 120.200 -0.353 0.000 2.122 212 E HA -0.059 4.291 4.350 0.001 0.000 0.190 212 E C 0.251 176.518 176.600 -0.555 0.000 0.977 212 E CA 0.902 57.001 56.400 -0.502 0.000 0.820 212 E CB 0.136 29.297 29.700 -0.899 0.000 0.770 212 E HN 0.351 nan 8.360 nan 0.000 0.462 213 F N 0.643 120.387 119.950 -0.344 0.000 2.708 213 F HA 0.356 4.884 4.527 0.001 0.000 0.300 213 F C -0.232 175.457 175.800 -0.185 0.000 1.118 213 F CA -0.357 57.504 58.000 -0.232 0.000 1.307 213 F CB 0.158 39.010 39.000 -0.247 0.000 0.986 213 F HN -0.215 nan 8.300 nan 0.000 0.522 214 R N 1.193 121.639 120.500 -0.089 0.000 2.879 214 R HA -0.207 4.134 4.340 0.001 0.000 0.241 214 R C -0.714 175.513 176.300 -0.122 0.000 0.845 214 R CA 0.304 56.378 56.100 -0.043 0.000 0.599 214 R CB -2.111 28.287 30.300 0.163 0.000 1.213 214 R HN 0.386 nan 8.270 nan 0.000 0.510 215 L N 0.130 121.128 121.223 -0.375 0.000 2.956 215 L HA 0.201 4.542 4.340 0.001 0.000 0.232 215 L C 0.801 177.531 176.870 -0.234 0.000 1.291 215 L CA -0.355 54.352 54.840 -0.221 0.000 1.122 215 L CB -0.016 41.933 42.059 -0.183 0.000 1.461 215 L HN 0.372 nan 8.230 nan 0.000 0.470 216 W N -0.878 120.415 121.300 -0.012 0.000 2.905 216 W HA 0.025 4.686 4.660 0.001 0.000 0.251 216 W C 1.480 177.989 176.519 -0.018 0.000 1.305 216 W CA -0.143 57.190 57.345 -0.020 0.000 1.465 216 W CB -0.036 29.390 29.460 -0.057 0.000 1.122 216 W HN 0.343 nan 8.180 nan 0.000 0.659 217 D N -0.089 120.414 120.400 0.172 0.000 2.224 217 D HA -0.129 4.512 4.640 0.001 0.000 0.205 217 D C 1.229 177.572 176.300 0.071 0.000 0.965 217 D CA 1.188 55.252 54.000 0.106 0.000 0.852 217 D CB -0.351 40.490 40.800 0.069 0.000 0.947 217 D HN 0.143 nan 8.370 nan 0.000 0.494 218 N N -0.535 118.201 118.700 0.060 0.000 2.184 218 N HA 0.023 4.763 4.740 0.001 0.000 0.206 218 N C 1.070 176.633 175.510 0.088 0.000 1.151 218 N CA 0.019 53.099 53.050 0.050 0.000 0.878 218 N CB 0.628 39.126 38.487 0.017 0.000 1.014 218 N HN -0.045 nan 8.380 nan 0.000 0.512 219 E N 0.561 120.832 120.200 0.118 0.000 2.150 219 E HA -0.035 4.316 4.350 0.001 0.000 0.193 219 E C 1.477 178.188 176.600 0.186 0.000 0.985 219 E CA 0.646 57.154 56.400 0.180 0.000 0.814 219 E CB -0.097 29.727 29.700 0.208 0.000 0.752 219 E HN 0.136 nan 8.360 nan 0.000 0.466 220 L N 0.722 122.015 121.223 0.116 0.000 2.201 220 L HA -0.085 4.256 4.340 0.001 0.000 0.212 220 L C 1.785 178.667 176.870 0.020 0.000 1.105 220 L CA 1.701 56.571 54.840 0.049 0.000 0.775 220 L CB -0.577 41.484 42.059 0.003 0.000 0.913 220 L HN 0.211 nan 8.230 nan 0.000 0.440 221 Q N -2.427 117.402 119.800 0.048 0.000 2.123 221 Q HA -0.227 4.114 4.340 0.001 0.000 0.199 221 Q C 2.010 178.057 176.000 0.077 0.000 0.966 221 Q CA 1.475 57.298 55.803 0.033 0.000 0.845 221 Q CB -0.421 28.340 28.738 0.040 0.000 0.907 221 Q HN 0.470 nan 8.270 nan 0.000 0.439 222 Y N 1.640 121.939 120.300 -0.002 0.000 2.089 222 Y HA -0.258 4.292 4.550 0.001 0.000 0.282 222 Y C 2.215 178.127 175.900 0.019 0.000 1.139 222 Y CA 1.083 59.192 58.100 0.015 0.000 1.123 222 Y CB -0.566 37.917 38.460 0.039 0.000 0.980 222 Y HN -0.166 nan 8.280 nan 0.000 0.493 223 V N 0.635 120.542 119.914 -0.011 0.000 2.317 223 V HA -0.391 3.730 4.120 0.001 0.000 0.251 223 V C 1.898 177.868 176.094 -0.207 0.000 1.065 223 V CA 2.492 64.713 62.300 -0.132 0.000 1.049 223 V CB -0.788 30.986 31.823 -0.081 0.000 0.651 223 V HN 0.384 nan 8.190 nan 0.000 0.450 224 D N -1.419 118.886 120.400 -0.158 0.000 2.183 224 D HA -0.148 4.493 4.640 0.001 0.000 0.203 224 D C 2.236 178.450 176.300 -0.143 0.000 0.969 224 D CA 0.932 54.824 54.000 -0.180 0.000 0.842 224 D CB -0.075 40.626 40.800 -0.166 0.000 0.957 224 D HN 0.497 nan 8.370 nan 0.000 0.484 225 Q N 0.267 119.996 119.800 -0.119 0.000 2.020 225 Q HA -0.156 4.185 4.340 0.001 0.000 0.202 225 Q C 2.071 177.990 176.000 -0.135 0.000 0.982 225 Q CA 1.037 56.782 55.803 -0.097 0.000 0.838 225 Q CB -0.075 28.631 28.738 -0.053 0.000 0.899 225 Q HN 0.330 nan 8.270 nan 0.000 0.423 226 L N 0.453 121.539 121.223 -0.227 0.000 2.083 226 L HA -0.209 4.132 4.340 0.001 0.000 0.209 226 L C 2.519 179.291 176.870 -0.163 0.000 1.083 226 L CA 0.783 55.499 54.840 -0.205 0.000 0.752 226 L CB -0.420 41.478 42.059 -0.269 0.000 0.899 226 L HN 0.328 nan 8.230 nan 0.000 0.433 227 L N -0.086 121.009 121.223 -0.213 0.000 2.079 227 L HA -0.244 4.097 4.340 0.001 0.000 0.210 227 L C 2.787 179.593 176.870 -0.107 0.000 1.081 227 L CA 1.265 55.969 54.840 -0.227 0.000 0.752 227 L CB -0.464 41.393 42.059 -0.336 0.000 0.896 227 L HN 0.285 nan 8.230 nan 0.000 0.433 228 K N 0.404 120.756 120.400 -0.080 0.000 2.057 228 K HA -0.193 4.127 4.320 0.001 0.000 0.206 228 K C 1.828 178.414 176.600 -0.024 0.000 1.050 228 K CA 1.466 57.733 56.287 -0.034 0.000 0.935 228 K CB 0.076 32.557 32.500 -0.030 0.000 0.715 228 K HN 0.405 nan 8.250 nan 0.000 0.439 229 E N 0.004 120.182 120.200 -0.037 0.000 2.047 229 E HA -0.146 4.205 4.350 0.001 0.000 0.191 229 E C 0.139 176.737 176.600 -0.003 0.000 0.987 229 E CA 0.931 57.320 56.400 -0.019 0.000 0.799 229 E CB 0.116 29.800 29.700 -0.027 0.000 0.752 229 E HN 0.154 nan 8.360 nan 0.000 0.449 230 D N -0.384 120.011 120.400 -0.007 0.000 2.336 230 D HA 0.031 4.672 4.640 0.001 0.000 0.248 230 D C -0.114 176.207 176.300 0.036 0.000 1.326 230 D CA -0.221 53.792 54.000 0.023 0.000 0.973 230 D CB 1.655 42.477 40.800 0.036 0.000 1.255 230 D HN -0.112 nan 8.370 nan 0.000 0.558 231 V N 4.818 124.771 119.914 0.064 0.000 3.078 231 V HA -0.039 4.081 4.120 0.001 0.000 0.265 231 V C 1.676 177.964 176.094 0.323 0.000 1.122 231 V CA 1.428 63.812 62.300 0.140 0.000 1.141 231 V CB -0.343 31.563 31.823 0.139 0.000 0.735 231 V HN 0.434 nan 8.190 nan 0.000 0.498 232 R N 0.377 120.996 120.500 0.199 0.000 2.310 232 R HA 0.090 4.431 4.340 0.001 0.000 0.202 232 R C 0.781 177.191 176.300 0.182 0.000 0.933 232 R CA -0.044 56.163 56.100 0.178 0.000 1.054 232 R CB -0.263 30.099 30.300 0.102 0.000 0.985 232 R HN 0.357 nan 8.270 nan 0.000 0.489 233 N N 1.900 120.706 118.700 0.177 0.000 2.406 233 N HA -0.068 4.673 4.740 0.001 0.000 0.269 233 N C 0.396 176.020 175.510 0.190 0.000 1.210 233 N CA 0.179 53.306 53.050 0.129 0.000 0.966 233 N CB 0.495 39.024 38.487 0.070 0.000 1.293 233 N HN 0.043 nan 8.380 nan 0.000 0.491 234 N N 1.794 120.585 118.700 0.151 0.000 2.289 234 N HA -0.075 4.666 4.740 0.001 0.000 0.184 234 N C 1.023 176.535 175.510 0.005 0.000 1.016 234 N CA 1.091 54.224 53.050 0.139 0.000 0.872 234 N CB 0.263 38.776 38.487 0.043 0.000 0.973 234 N HN 0.352 nan 8.380 nan 0.000 0.433 235 S N -1.008 114.605 115.700 -0.144 0.000 2.383 235 S HA -0.058 4.413 4.470 0.001 0.000 0.227 235 S C 1.900 176.055 174.600 -0.742 0.000 1.026 235 S CA 0.915 58.803 58.200 -0.520 0.000 0.981 235 S CB -0.157 62.652 63.200 -0.652 0.000 0.818 235 S HN 0.191 nan 8.310 nan 0.000 0.472 236 V N -0.101 119.549 119.914 -0.441 0.000 2.379 236 V HA -0.117 4.004 4.120 0.001 0.000 0.245 236 V C 1.853 177.754 176.094 -0.322 0.000 1.044 236 V CA 1.247 63.297 62.300 -0.417 0.000 1.036 236 V CB -0.798 30.854 31.823 -0.285 0.000 0.664 236 V HN 0.569 nan 8.190 nan 0.000 0.453 237 W N 0.659 121.824 121.300 -0.224 0.000 2.342 237 W HA -0.193 4.468 4.660 0.001 0.000 0.297 237 W C 2.493 178.944 176.519 -0.114 0.000 1.213 237 W CA 1.726 58.941 57.345 -0.217 0.000 1.251 237 W CB -0.590 28.752 29.460 -0.197 0.000 1.136 237 W HN 0.313 nan 8.180 nan 0.000 0.526 238 N N 0.135 118.887 118.700 0.086 0.000 2.244 238 N HA -0.223 4.518 4.740 0.001 0.000 0.183 238 N C 1.691 177.252 175.510 0.086 0.000 1.016 238 N CA 1.669 54.756 53.050 0.062 0.000 0.866 238 N CB -0.236 38.196 38.487 -0.092 0.000 0.980 238 N HN 0.124 nan 8.380 nan 0.000 0.430 239 Q N 0.680 120.427 119.800 -0.089 0.000 2.062 239 Q HA 0.026 4.366 4.340 0.001 0.000 0.196 239 Q C 2.079 178.202 176.000 0.206 0.000 0.967 239 Q CA 1.184 56.998 55.803 0.019 0.000 0.832 239 Q CB -0.284 28.334 28.738 -0.199 0.000 0.899 239 Q HN 0.292 nan 8.270 nan 0.000 0.442 240 R N -0.682 119.862 120.500 0.074 0.000 2.159 240 R HA -0.294 4.047 4.340 0.001 0.000 0.252 240 R C 2.359 178.839 176.300 0.299 0.000 1.144 240 R CA 2.103 58.262 56.100 0.098 0.000 0.961 240 R CB -0.598 29.652 30.300 -0.083 0.000 0.877 240 R HN 0.526 nan 8.270 nan 0.000 0.444 241 H N -0.826 118.468 119.070 0.372 0.000 2.395 241 H HA -0.136 4.420 4.556 0.001 0.000 0.299 241 H C 1.807 177.373 175.328 0.396 0.000 1.070 241 H CA 1.683 58.042 56.048 0.519 0.000 1.356 241 H CB -0.174 29.901 29.762 0.522 0.000 1.401 241 H HN 0.286 nan 8.280 nan 0.000 0.524 242 F N 1.017 121.181 119.950 0.357 0.000 2.102 242 F HA -0.168 4.360 4.527 0.001 0.000 0.298 242 F C 2.310 178.265 175.800 0.258 0.000 1.105 242 F CA 1.265 59.443 58.000 0.296 0.000 1.239 242 F CB -0.723 38.425 39.000 0.247 0.000 0.991 242 F HN -0.068 nan 8.300 nan 0.000 0.474 243 V N 1.035 121.064 119.914 0.192 0.000 2.223 243 V HA -0.327 3.794 4.120 0.001 0.000 0.244 243 V C 2.480 178.481 176.094 -0.155 0.000 1.045 243 V CA 2.360 64.713 62.300 0.089 0.000 1.000 243 V CB -0.734 31.202 31.823 0.188 0.000 0.635 243 V HN 0.358 nan 8.190 nan 0.000 0.445 244 I N 1.177 121.665 120.570 -0.138 0.000 2.118 244 I HA -0.304 3.867 4.170 0.001 0.000 0.241 244 I C 2.669 178.533 176.117 -0.422 0.000 1.070 244 I CA 2.185 63.281 61.300 -0.340 0.000 1.327 244 I CB -0.594 37.118 38.000 -0.479 0.000 1.034 244 I HN 0.505 nan 8.210 nan 0.000 0.405 245 S N 0.343 115.858 115.700 -0.308 0.000 2.442 245 S HA -0.120 4.351 4.470 0.001 0.000 0.236 245 S C 1.555 175.988 174.600 -0.278 0.000 1.007 245 S CA 1.109 59.178 58.200 -0.218 0.000 0.965 245 S CB -0.449 62.718 63.200 -0.055 0.000 0.773 245 S HN 0.468 nan 8.310 nan 0.000 0.504 246 N N 1.046 119.475 118.700 -0.452 0.000 2.325 246 N HA 0.069 4.810 4.740 0.001 0.000 0.182 246 N C 1.442 176.484 175.510 -0.779 0.000 1.088 246 N CA 1.245 53.892 53.050 -0.671 0.000 0.879 246 N CB 0.415 38.221 38.487 -1.134 0.000 0.983 246 N HN 0.790 nan 8.380 nan 0.000 0.471 247 T N -1.478 112.702 114.554 -0.624 0.000 3.608 247 T HA -0.027 4.324 4.350 0.001 0.000 0.213 247 T C 2.046 176.541 174.700 -0.343 0.000 0.897 247 T CA 1.180 62.974 62.100 -0.509 0.000 1.533 247 T CB -0.893 67.740 68.868 -0.390 0.000 1.504 247 T HN 0.060 nan 8.240 nan 0.000 0.446 248 T N -0.725 113.650 114.554 -0.299 0.000 3.043 248 T HA 0.436 4.787 4.350 0.001 0.000 0.263 248 T C 1.410 175.970 174.700 -0.233 0.000 1.094 248 T CA 0.547 62.504 62.100 -0.239 0.000 1.127 248 T CB -1.176 67.557 68.868 -0.225 0.000 0.905 248 T HN 1.428 nan 8.240 nan 0.000 0.490 249 G N 0.524 109.151 108.800 -0.287 0.000 2.860 249 G HA2 -0.213 3.748 3.960 0.001 0.000 0.553 249 G HA3 -0.213 3.748 3.960 0.001 0.000 0.553 249 G C -0.250 174.475 174.900 -0.291 0.000 1.439 249 G CA -0.132 44.834 45.100 -0.223 0.000 0.879 249 G HN 0.402 nan 8.290 nan 0.000 0.545 250 Y N 0.407 120.656 120.300 -0.086 0.000 2.555 250 Y HA 0.328 4.879 4.550 0.001 0.000 0.259 250 Y C 2.520 178.401 175.900 -0.032 0.000 1.179 250 Y CA 0.790 58.851 58.100 -0.066 0.000 1.230 250 Y CB 0.910 39.325 38.460 -0.076 0.000 1.146 250 Y HN 0.441 nan 8.280 nan 0.000 0.526 251 S N -1.411 114.334 115.700 0.075 0.000 2.441 251 S HA -0.079 4.392 4.470 0.001 0.000 0.224 251 S C 0.399 175.019 174.600 0.032 0.000 1.043 251 S CA -0.031 58.205 58.200 0.060 0.000 0.948 251 S CB -0.032 63.193 63.200 0.042 0.000 0.810 251 S HN 0.303 nan 8.310 nan 0.000 0.504 252 D N 2.558 122.955 120.400 -0.005 0.000 2.659 252 D HA -0.056 4.585 4.640 0.001 0.000 0.264 252 D C 1.009 177.312 176.300 0.006 0.000 1.329 252 D CA 0.207 54.198 54.000 -0.015 0.000 0.963 252 D CB 0.166 40.937 40.800 -0.049 0.000 1.136 252 D HN 0.235 nan 8.370 nan 0.000 0.554 253 R N 3.065 123.578 120.500 0.022 0.000 2.120 253 R HA -0.144 4.197 4.340 0.001 0.000 0.234 253 R C 2.032 178.345 176.300 0.022 0.000 1.123 253 R CA 1.218 57.340 56.100 0.037 0.000 0.975 253 R CB -0.165 30.165 30.300 0.049 0.000 0.866 253 R HN 0.462 nan 8.270 nan 0.000 0.446 254 A N 0.882 123.706 122.820 0.007 0.000 1.908 254 A HA -0.137 4.183 4.320 0.001 0.000 0.218 254 A C 2.389 179.970 177.584 -0.006 0.000 1.181 254 A CA 1.487 53.523 52.037 -0.002 0.000 0.627 254 A CB -0.582 18.411 19.000 -0.012 0.000 0.818 254 A HN 0.120 nan 8.150 nan 0.000 0.445 255 V N -0.387 119.515 119.914 -0.020 0.000 2.270 255 V HA -0.195 3.926 4.120 0.001 0.000 0.245 255 V C 2.467 178.568 176.094 0.011 0.000 1.043 255 V CA 1.923 64.200 62.300 -0.037 0.000 1.014 255 V CB -0.637 31.125 31.823 -0.101 0.000 0.645 255 V HN 0.622 nan 8.190 nan 0.000 0.447 256 L N 0.558 121.806 121.223 0.042 0.000 2.187 256 L HA -0.180 4.161 4.340 0.001 0.000 0.213 256 L C 2.230 179.124 176.870 0.039 0.000 1.100 256 L CA 2.464 57.358 54.840 0.091 0.000 0.765 256 L CB -0.715 41.396 42.059 0.087 0.000 0.904 256 L HN 0.544 nan 8.230 nan 0.000 0.437 257 E N -0.225 119.989 120.200 0.023 0.000 2.016 257 E HA -0.248 4.103 4.350 0.001 0.000 0.190 257 E C 2.472 179.094 176.600 0.037 0.000 0.985 257 E CA 1.236 57.644 56.400 0.014 0.000 0.802 257 E CB -0.421 29.287 29.700 0.013 0.000 0.762 257 E HN 0.443 nan 8.360 nan 0.000 0.448 258 R N 0.271 120.794 120.500 0.040 0.000 2.103 258 R HA -0.206 4.135 4.340 0.001 0.000 0.242 258 R C 1.954 178.327 176.300 0.122 0.000 1.142 258 R CA 1.815 57.947 56.100 0.053 0.000 0.960 258 R CB -0.239 30.069 30.300 0.013 0.000 0.858 258 R HN 0.231 nan 8.270 nan 0.000 0.439 259 E N 0.259 120.547 120.200 0.148 0.000 2.023 259 E HA -0.150 4.201 4.350 0.001 0.000 0.196 259 E C 2.142 178.906 176.600 0.273 0.000 1.003 259 E CA 1.398 57.968 56.400 0.283 0.000 0.809 259 E CB -0.501 29.407 29.700 0.348 0.000 0.755 259 E HN 0.207 nan 8.360 nan 0.000 0.449 260 V N 2.071 122.060 119.914 0.126 0.000 2.332 260 V HA -0.258 3.863 4.120 0.001 0.000 0.248 260 V C 2.527 178.634 176.094 0.021 0.000 1.055 260 V CA 1.576 63.894 62.300 0.030 0.000 1.038 260 V CB -0.465 31.317 31.823 -0.068 0.000 0.651 260 V HN 0.221 nan 8.190 nan 0.000 0.450 261 Q N -0.834 118.996 119.800 0.049 0.000 2.002 261 Q HA -0.250 4.091 4.340 0.001 0.000 0.204 261 Q C 2.174 178.215 176.000 0.068 0.000 0.988 261 Q CA 2.367 58.192 55.803 0.037 0.000 0.843 261 Q CB -0.706 28.064 28.738 0.053 0.000 0.908 261 Q HN 0.765 nan 8.270 nan 0.000 0.420 262 Y N 1.933 122.245 120.300 0.020 0.000 2.081 262 Y HA -0.260 4.291 4.550 0.001 0.000 0.280 262 Y C 2.329 178.266 175.900 0.062 0.000 1.163 262 Y CA 2.246 60.369 58.100 0.038 0.000 1.135 262 Y CB -0.704 37.791 38.460 0.058 0.000 0.970 262 Y HN 0.118 nan 8.280 nan 0.000 0.498 263 T N 1.377 115.907 114.554 -0.039 0.000 2.803 263 T HA -0.209 4.142 4.350 0.001 0.000 0.269 263 T C 2.011 176.532 174.700 -0.300 0.000 1.052 263 T CA 1.847 63.864 62.100 -0.137 0.000 1.136 263 T CB -0.550 68.375 68.868 0.096 0.000 0.864 263 T HN 0.346 nan 8.240 nan 0.000 0.467 264 L N 0.513 121.583 121.223 -0.255 0.000 2.156 264 L HA 0.000 4.341 4.340 0.001 0.000 0.208 264 L C 2.787 179.501 176.870 -0.259 0.000 1.095 264 L CA 0.914 55.569 54.840 -0.308 0.000 0.770 264 L CB -0.438 41.479 42.059 -0.237 0.000 0.914 264 L HN 0.132 nan 8.230 nan 0.000 0.439 265 E N 0.307 120.385 120.200 -0.204 0.000 2.110 265 E HA -0.206 4.144 4.350 0.001 0.000 0.193 265 E C 2.177 178.670 176.600 -0.179 0.000 0.988 265 E CA 1.486 57.795 56.400 -0.152 0.000 0.804 265 E CB 0.018 29.673 29.700 -0.076 0.000 0.745 265 E HN 0.203 nan 8.360 nan 0.000 0.458 266 M N -0.187 119.245 119.600 -0.281 0.000 2.123 266 M HA -0.020 4.460 4.480 0.001 0.000 0.263 266 M C 2.469 178.656 176.300 -0.189 0.000 1.069 266 M CA 1.090 56.260 55.300 -0.217 0.000 1.133 266 M CB -0.940 31.526 32.600 -0.223 0.000 1.356 266 M HN 0.165 nan 8.290 nan 0.000 0.415 267 I N 0.204 120.582 120.570 -0.320 0.000 2.248 267 I HA -0.354 3.816 4.170 0.001 0.000 0.248 267 I C 2.366 178.384 176.117 -0.165 0.000 1.107 267 I CA 1.407 62.478 61.300 -0.382 0.000 1.373 267 I CB -0.366 37.173 38.000 -0.768 0.000 1.055 267 I HN 0.359 nan 8.210 nan 0.000 0.418 268 K N 0.613 120.929 120.400 -0.139 0.000 2.025 268 K HA -0.128 4.192 4.320 0.001 0.000 0.207 268 K C 2.062 178.731 176.600 0.116 0.000 1.049 268 K CA 1.244 57.525 56.287 -0.010 0.000 0.933 268 K CB -0.199 32.251 32.500 -0.083 0.000 0.714 268 K HN 0.212 nan 8.250 nan 0.000 0.438 269 L N 0.384 121.628 121.223 0.036 0.000 2.079 269 L HA -0.134 4.207 4.340 0.001 0.000 0.210 269 L C 0.538 177.449 176.870 0.069 0.000 1.081 269 L CA 0.745 55.615 54.840 0.051 0.000 0.752 269 L CB 0.057 42.128 42.059 0.021 0.000 0.896 269 L HN -0.055 nan 8.230 nan 0.000 0.433 270 V N -1.780 118.169 119.914 0.059 0.000 2.554 270 V HA 0.176 4.297 4.120 0.001 0.000 0.258 270 V C -1.839 174.319 176.094 0.106 0.000 0.919 270 V CA -0.754 61.600 62.300 0.090 0.000 0.910 270 V CB 0.815 32.682 31.823 0.073 0.000 1.100 270 V HN -0.051 nan 8.190 nan 0.000 0.491 271 P HA -0.148 nan 4.420 nan 0.000 0.217 271 P C 1.000 178.423 177.300 0.205 0.000 1.148 271 P CA 1.675 64.877 63.100 0.170 0.000 0.828 271 P CB 0.134 31.867 31.700 0.056 0.000 0.783 272 H N -3.299 115.943 119.070 0.287 0.000 2.539 272 H HA 0.102 4.659 4.556 0.001 0.000 0.269 272 H C 0.634 176.085 175.328 0.205 0.000 0.980 272 H CA -0.186 56.054 56.048 0.320 0.000 1.152 272 H CB -0.638 29.257 29.762 0.222 0.000 1.407 272 H HN 0.019 nan 8.280 nan 0.000 0.564 273 N N 1.731 120.542 118.700 0.184 0.000 2.406 273 N HA -0.089 4.652 4.740 0.001 0.000 0.269 273 N C 1.129 176.569 175.510 -0.117 0.000 1.210 273 N CA 0.116 53.183 53.050 0.027 0.000 0.966 273 N CB 0.400 38.894 38.487 0.011 0.000 1.293 273 N HN 0.372 nan 8.380 nan 0.000 0.491 274 E N 2.059 122.080 120.200 -0.297 0.000 2.160 274 E HA -0.210 4.141 4.350 0.001 0.000 0.195 274 E C 1.017 177.420 176.600 -0.329 0.000 0.991 274 E CA 0.984 57.061 56.400 -0.537 0.000 0.810 274 E CB 0.159 29.549 29.700 -0.518 0.000 0.742 274 E HN 0.632 nan 8.360 nan 0.000 0.466 275 S N -0.067 115.422 115.700 -0.351 0.000 2.356 275 S HA -0.191 4.280 4.470 0.001 0.000 0.223 275 S C 1.968 176.054 174.600 -0.858 0.000 1.032 275 S CA 1.087 58.966 58.200 -0.536 0.000 1.005 275 S CB -0.291 62.561 63.200 -0.580 0.000 0.867 275 S HN 0.516 nan 8.310 nan 0.000 0.449 276 A N 0.382 122.586 122.820 -1.026 0.000 1.883 276 A HA -0.158 4.163 4.320 0.001 0.000 0.217 276 A C 1.854 179.102 177.584 -0.560 0.000 1.186 276 A CA 1.574 52.950 52.037 -1.102 0.000 0.624 276 A CB -1.173 17.334 19.000 -0.823 0.000 0.822 276 A HN 0.701 nan 8.150 nan 0.000 0.444 277 W N 0.416 121.493 121.300 -0.372 0.000 2.338 277 W HA -0.162 4.499 4.660 0.001 0.000 0.304 277 W C 2.063 178.536 176.519 -0.076 0.000 1.212 277 W CA 1.167 58.403 57.345 -0.182 0.000 1.264 277 W CB -0.323 29.047 29.460 -0.149 0.000 1.142 277 W HN 0.337 nan 8.180 nan 0.000 0.512 278 N N -1.093 117.636 118.700 0.049 0.000 2.309 278 N HA -0.199 4.542 4.740 0.001 0.000 0.182 278 N C 1.293 176.827 175.510 0.040 0.000 1.018 278 N CA 1.226 54.300 53.050 0.040 0.000 0.876 278 N CB -0.928 37.538 38.487 -0.035 0.000 0.972 278 N HN 0.244 nan 8.380 nan 0.000 0.434 279 Y N 1.065 121.259 120.300 -0.177 0.000 2.206 279 Y HA -0.009 4.542 4.550 0.001 0.000 0.292 279 Y C 2.178 178.066 175.900 -0.020 0.000 1.123 279 Y CA 0.690 58.733 58.100 -0.094 0.000 1.142 279 Y CB -0.530 37.839 38.460 -0.151 0.000 1.006 279 Y HN -0.060 nan 8.280 nan 0.000 0.518 280 L N 1.325 122.545 121.223 -0.005 0.000 1.990 280 L HA -0.250 4.091 4.340 0.001 0.000 0.213 280 L C 2.512 179.463 176.870 0.135 0.000 1.072 280 L CA 2.547 57.376 54.840 -0.018 0.000 0.755 280 L CB -0.936 41.062 42.059 -0.102 0.000 0.889 280 L HN 0.289 nan 8.230 nan 0.000 0.432 281 K N -1.168 119.433 120.400 0.334 0.000 2.103 281 K HA -0.138 4.183 4.320 0.001 0.000 0.207 281 K C 1.840 178.445 176.600 0.008 0.000 1.048 281 K CA 1.542 57.971 56.287 0.236 0.000 0.930 281 K CB -0.554 32.046 32.500 0.166 0.000 0.716 281 K HN 0.493 nan 8.250 nan 0.000 0.444 282 G N 1.203 109.963 108.800 -0.066 0.000 2.551 282 G HA2 -0.055 3.905 3.960 0.001 0.000 0.216 282 G HA3 -0.055 3.905 3.960 0.001 0.000 0.216 282 G C 1.477 176.247 174.900 -0.217 0.000 1.137 282 G CA 0.553 45.575 45.100 -0.132 0.000 0.798 282 G HN 0.463 nan 8.290 nan 0.000 0.536 283 I N -1.683 118.676 120.570 -0.351 0.000 2.277 283 I HA 0.082 4.253 4.170 0.001 0.000 0.243 283 I C 2.425 178.403 176.117 -0.232 0.000 1.094 283 I CA 0.867 61.885 61.300 -0.471 0.000 1.393 283 I CB -0.465 37.128 38.000 -0.677 0.000 1.078 283 I HN 0.002 nan 8.210 nan 0.000 0.417 284 L N 1.384 122.531 121.223 -0.127 0.000 2.156 284 L HA -0.132 4.209 4.340 0.001 0.000 0.208 284 L C 3.001 179.905 176.870 0.056 0.000 1.095 284 L CA 1.398 56.229 54.840 -0.015 0.000 0.770 284 L CB -0.822 41.253 42.059 0.027 0.000 0.914 284 L HN 0.444 nan 8.230 nan 0.000 0.439 285 Q N 0.153 119.953 119.800 -0.000 0.000 2.181 285 Q HA -0.265 4.076 4.340 0.001 0.000 0.205 285 Q C 1.308 177.314 176.000 0.011 0.000 0.980 285 Q CA 1.789 57.590 55.803 -0.004 0.000 0.862 285 Q CB -0.351 28.359 28.738 -0.047 0.000 0.905 285 Q HN 0.368 nan 8.270 nan 0.000 0.429 286 D N 0.909 121.312 120.400 0.005 0.000 2.230 286 D HA -0.199 4.441 4.640 0.001 0.000 0.189 286 D C 1.991 178.316 176.300 0.042 0.000 1.006 286 D CA 1.516 55.528 54.000 0.020 0.000 0.853 286 D CB -0.131 40.680 40.800 0.019 0.000 0.959 286 D HN 0.246 nan 8.370 nan 0.000 0.449 287 R N -0.302 120.247 120.500 0.082 0.000 2.200 287 R HA 0.194 4.535 4.340 0.001 0.000 0.208 287 R C 0.619 176.946 176.300 0.045 0.000 1.033 287 R CA 0.822 56.973 56.100 0.084 0.000 1.000 287 R CB 0.073 30.475 30.300 0.170 0.000 0.906 287 R HN 0.304 nan 8.270 nan 0.000 0.462 288 G N 0.396 109.241 108.800 0.074 0.000 3.233 288 G HA2 -0.148 3.813 3.960 0.001 0.000 0.686 288 G HA3 -0.148 3.813 3.960 0.001 0.000 0.686 288 G C 0.275 175.221 174.900 0.075 0.000 1.153 288 G CA -0.676 44.446 45.100 0.037 0.000 0.853 288 G HN 0.144 nan 8.290 nan 0.000 0.582 289 L N 1.559 122.840 121.223 0.097 0.000 2.291 289 L HA 0.020 4.360 4.340 0.001 0.000 0.214 289 L C 2.816 179.766 176.870 0.134 0.000 1.120 289 L CA 1.586 56.540 54.840 0.190 0.000 0.799 289 L CB -0.243 41.882 42.059 0.109 0.000 0.925 289 L HN 0.782 nan 8.230 nan 0.000 0.446 290 S N -0.746 114.974 115.700 0.033 0.000 2.561 290 S HA -0.101 4.370 4.470 0.001 0.000 0.225 290 S C 1.955 176.509 174.600 -0.077 0.000 0.977 290 S CA 0.083 58.285 58.200 0.003 0.000 0.926 290 S CB -0.297 62.902 63.200 -0.002 0.000 0.769 290 S HN 0.381 nan 8.310 nan 0.000 0.533 291 R N 0.366 120.741 120.500 -0.207 0.000 2.235 291 R HA 0.035 4.376 4.340 0.001 0.000 0.213 291 R C -0.479 175.482 176.300 -0.565 0.000 1.059 291 R CA 0.708 56.535 56.100 -0.455 0.000 0.997 291 R CB 0.017 29.886 30.300 -0.717 0.000 0.884 291 R HN 0.562 nan 8.270 nan 0.000 0.462 292 Y N 0.323 120.642 120.300 0.031 0.000 2.915 292 Y HA 0.306 4.857 4.550 0.001 0.000 0.350 292 Y C -1.653 174.268 175.900 0.036 0.000 1.061 292 Y CA -2.404 55.717 58.100 0.034 0.000 1.179 292 Y CB 1.407 39.893 38.460 0.043 0.000 1.180 292 Y HN 0.077 nan 8.280 nan 0.000 0.605 293 P HA -0.155 nan 4.420 nan 0.000 0.218 293 P C 0.855 178.204 177.300 0.083 0.000 1.149 293 P CA 1.328 64.475 63.100 0.078 0.000 0.817 293 P CB 0.531 32.259 31.700 0.046 0.000 0.785 294 N N -0.385 118.367 118.700 0.088 0.000 2.348 294 N HA -0.127 4.614 4.740 0.001 0.000 0.185 294 N C 1.634 177.181 175.510 0.061 0.000 1.019 294 N CA 0.557 53.647 53.050 0.066 0.000 0.880 294 N CB -0.909 37.614 38.487 0.059 0.000 0.965 294 N HN 0.127 nan 8.380 nan 0.000 0.437 295 L N 0.409 121.686 121.223 0.090 0.000 2.044 295 L HA -0.006 4.335 4.340 0.001 0.000 0.205 295 L C 2.001 178.908 176.870 0.061 0.000 1.075 295 L CA 1.003 55.889 54.840 0.076 0.000 0.747 295 L CB -0.945 41.200 42.059 0.143 0.000 0.903 295 L HN 0.070 nan 8.230 nan 0.000 0.435 296 L N 0.165 121.433 121.223 0.075 0.000 1.997 296 L HA -0.293 4.048 4.340 0.001 0.000 0.216 296 L C 2.036 178.930 176.870 0.041 0.000 1.074 296 L CA 2.316 57.185 54.840 0.049 0.000 0.763 296 L CB -1.271 40.824 42.059 0.060 0.000 0.890 296 L HN 0.444 nan 8.230 nan 0.000 0.434 297 N N -1.236 117.491 118.700 0.044 0.000 2.270 297 N HA -0.143 4.598 4.740 0.001 0.000 0.181 297 N C 1.799 177.319 175.510 0.017 0.000 1.016 297 N CA 1.028 54.099 53.050 0.035 0.000 0.870 297 N CB -0.217 38.291 38.487 0.035 0.000 0.979 297 N HN 0.490 nan 8.380 nan 0.000 0.431 298 Q N 0.183 119.987 119.800 0.007 0.000 2.167 298 Q HA 0.064 4.405 4.340 0.001 0.000 0.202 298 Q C 1.723 177.704 176.000 -0.032 0.000 0.970 298 Q CA 0.826 56.617 55.803 -0.020 0.000 0.855 298 Q CB 0.076 28.794 28.738 -0.033 0.000 0.911 298 Q HN 0.392 nan 8.270 nan 0.000 0.438 299 L N -0.287 120.925 121.223 -0.018 0.000 2.044 299 L HA -0.160 4.181 4.340 0.001 0.000 0.205 299 L C 2.128 179.008 176.870 0.017 0.000 1.075 299 L CA 0.774 55.613 54.840 -0.000 0.000 0.747 299 L CB -0.372 41.698 42.059 0.018 0.000 0.903 299 L HN 0.278 nan 8.230 nan 0.000 0.435 300 L N -0.158 121.078 121.223 0.021 0.000 2.129 300 L HA -0.275 4.065 4.340 0.001 0.000 0.212 300 L C 2.078 178.962 176.870 0.024 0.000 1.087 300 L CA 1.069 55.926 54.840 0.030 0.000 0.757 300 L CB -0.629 41.456 42.059 0.043 0.000 0.896 300 L HN 0.323 nan 8.230 nan 0.000 0.434 301 D N -0.407 119.999 120.400 0.010 0.000 2.219 301 D HA -0.125 4.516 4.640 0.001 0.000 0.205 301 D C 2.209 178.506 176.300 -0.005 0.000 0.970 301 D CA 0.763 54.764 54.000 0.002 0.000 0.851 301 D CB 0.024 40.816 40.800 -0.014 0.000 0.943 301 D HN 0.150 nan 8.370 nan 0.000 0.488 302 L N 0.652 121.862 121.223 -0.021 0.000 2.201 302 L HA -0.086 4.255 4.340 0.001 0.000 0.212 302 L C 2.291 179.216 176.870 0.091 0.000 1.105 302 L CA 1.092 55.913 54.840 -0.032 0.000 0.775 302 L CB -0.989 41.041 42.059 -0.048 0.000 0.913 302 L HN 0.141 nan 8.230 nan 0.000 0.440 303 Q N 0.635 120.476 119.800 0.069 0.000 2.084 303 Q HA -0.106 4.235 4.340 0.001 0.000 0.202 303 Q C -1.170 174.873 176.000 0.072 0.000 0.978 303 Q CA 1.157 56.999 55.803 0.066 0.000 0.844 303 Q CB -0.431 28.329 28.738 0.038 0.000 0.898 303 Q HN 0.285 nan 8.270 nan 0.000 0.426 304 P HA 0.063 nan 4.420 nan 0.000 0.230 304 P C -0.911 176.438 177.300 0.083 0.000 1.791 304 P CA 0.719 63.856 63.100 0.062 0.000 1.020 304 P CB 0.386 32.114 31.700 0.048 0.000 1.977 305 S N 0.236 115.988 115.700 0.086 0.000 7.267 305 S HA -0.114 4.356 4.470 0.001 0.000 0.045 305 S C 0.909 175.500 174.600 -0.015 0.000 1.477 305 S CA -0.341 57.876 58.200 0.028 0.000 1.048 305 S CB -1.342 61.877 63.200 0.032 0.000 1.109 305 S HN 0.297 nan 8.310 nan 0.000 0.538 306 H N 2.260 121.348 119.070 0.031 0.000 2.566 306 H HA 0.573 5.130 4.556 0.001 0.000 0.280 306 H C 0.789 176.115 175.328 -0.002 0.000 1.042 306 H CA 0.637 56.702 56.048 0.028 0.000 1.168 306 H CB 0.025 29.811 29.762 0.039 0.000 1.340 306 H HN 0.436 nan 8.280 nan 0.000 0.597 307 S N 1.825 117.570 115.700 0.075 0.000 4.120 307 S HA 0.060 4.531 4.470 0.001 0.000 0.215 307 S C 0.373 174.922 174.600 -0.085 0.000 1.347 307 S CA -0.515 57.687 58.200 0.004 0.000 0.889 307 S CB -1.001 62.203 63.200 0.007 0.000 1.585 307 S HN 0.558 nan 8.310 nan 0.000 0.447 308 S N 4.114 119.687 115.700 -0.212 0.000 2.569 308 S HA 0.169 4.640 4.470 0.001 0.000 0.274 308 S C -1.429 172.988 174.600 -0.304 0.000 1.353 308 S CA -0.780 57.248 58.200 -0.285 0.000 1.023 308 S CB 0.069 63.119 63.200 -0.250 0.000 0.876 308 S HN 0.455 nan 8.310 nan 0.000 0.540 309 P HA -0.115 nan 4.420 nan 0.000 0.222 309 P C 0.592 177.526 177.300 -0.610 0.000 1.142 309 P CA 1.408 64.226 63.100 -0.469 0.000 0.788 309 P CB -0.308 31.111 31.700 -0.468 0.000 0.767 310 Y N -1.035 118.996 120.300 -0.448 0.000 2.286 310 Y HA 0.000 4.551 4.550 0.001 0.000 0.293 310 Y C 2.655 177.949 175.900 -1.010 0.000 1.124 310 Y CA 0.167 57.828 58.100 -0.732 0.000 1.178 310 Y CB -1.098 36.661 38.460 -1.167 0.000 1.010 310 Y HN -0.154 nan 8.280 nan 0.000 0.536 311 L N -0.104 120.520 121.223 -0.998 0.000 1.970 311 L HA -0.258 4.083 4.340 0.001 0.000 0.212 311 L C 2.068 178.766 176.870 -0.288 0.000 1.071 311 L CA 1.336 55.764 54.840 -0.687 0.000 0.751 311 L CB -0.412 41.468 42.059 -0.299 0.000 0.889 311 L HN 0.163 nan 8.230 nan 0.000 0.432 312 I N 0.659 121.072 120.570 -0.261 0.000 2.118 312 I HA -0.318 3.853 4.170 0.001 0.000 0.241 312 I C 2.885 178.897 176.117 -0.175 0.000 1.070 312 I CA 1.793 62.973 61.300 -0.201 0.000 1.327 312 I CB -2.169 35.678 38.000 -0.254 0.000 1.034 312 I HN 0.353 nan 8.210 nan 0.000 0.405 313 A N -0.065 122.653 122.820 -0.171 0.000 1.972 313 A HA -0.223 4.098 4.320 0.001 0.000 0.219 313 A C 2.352 179.994 177.584 0.097 0.000 1.169 313 A CA 1.235 53.280 52.037 0.015 0.000 0.635 313 A CB -1.041 18.108 19.000 0.248 0.000 0.810 313 A HN 0.361 nan 8.150 nan 0.000 0.446 314 F N 0.413 120.315 119.950 -0.080 0.000 2.075 314 F HA -0.157 4.371 4.527 0.002 0.000 0.297 314 F C 2.045 177.801 175.800 -0.073 0.000 1.113 314 F CA 1.786 59.778 58.000 -0.015 0.000 1.218 314 F CB -0.199 38.825 39.000 0.040 0.000 0.984 314 F HN 0.142 nan 8.300 nan 0.000 0.472 315 L N -0.672 120.600 121.223 0.082 0.000 2.013 315 L HA -0.305 4.036 4.340 0.001 0.000 0.212 315 L C 2.325 178.992 176.870 -0.338 0.000 1.073 315 L CA 1.289 56.001 54.840 -0.213 0.000 0.753 315 L CB -1.104 40.819 42.059 -0.227 0.000 0.890 315 L HN 0.011 nan 8.230 nan 0.000 0.432 316 V N -0.347 119.518 119.914 -0.082 0.000 2.324 316 V HA -0.334 3.787 4.120 0.001 0.000 0.250 316 V C 2.177 178.299 176.094 0.047 0.000 1.060 316 V CA 2.014 64.356 62.300 0.071 0.000 1.042 316 V CB -0.574 31.316 31.823 0.113 0.000 0.650 316 V HN 0.467 nan 8.190 nan 0.000 0.450 317 D N -0.252 120.129 120.400 -0.033 0.000 2.144 317 D HA -0.109 4.532 4.640 0.001 0.000 0.199 317 D C 2.066 178.304 176.300 -0.104 0.000 0.984 317 D CA 1.302 55.245 54.000 -0.095 0.000 0.834 317 D CB -0.045 40.584 40.800 -0.285 0.000 0.955 317 D HN 0.429 nan 8.370 nan 0.000 0.465 318 I N -0.161 120.322 120.570 -0.144 0.000 2.233 318 I HA -0.267 3.904 4.170 0.001 0.000 0.243 318 I C 2.218 178.334 176.117 -0.002 0.000 1.093 318 I CA 0.842 62.086 61.300 -0.093 0.000 1.380 318 I CB -0.346 37.575 38.000 -0.131 0.000 1.067 318 I HN 0.042 nan 8.210 nan 0.000 0.413 319 Y N 0.767 121.085 120.300 0.031 0.000 2.165 319 Y HA -0.317 4.234 4.550 0.001 0.000 0.286 319 Y C 2.708 178.612 175.900 0.008 0.000 1.155 319 Y CA 1.229 59.338 58.100 0.015 0.000 1.164 319 Y CB -0.297 38.173 38.460 0.016 0.000 0.978 319 Y HN 0.234 nan 8.280 nan 0.000 0.513 320 E N 0.604 120.914 120.200 0.184 0.000 2.085 320 E HA -0.296 4.055 4.350 0.001 0.000 0.194 320 E C 1.677 178.329 176.600 0.086 0.000 0.994 320 E CA 1.689 58.169 56.400 0.133 0.000 0.801 320 E CB -0.144 29.618 29.700 0.104 0.000 0.743 320 E HN 0.351 nan 8.360 nan 0.000 0.453 321 D N -0.560 119.872 120.400 0.053 0.000 2.224 321 D HA -0.108 4.533 4.640 0.001 0.000 0.205 321 D C 1.953 178.262 176.300 0.016 0.000 0.965 321 D CA 0.938 54.955 54.000 0.028 0.000 0.852 321 D CB 0.050 40.858 40.800 0.014 0.000 0.947 321 D HN 0.238 nan 8.370 nan 0.000 0.494 322 M N -0.637 118.983 119.600 0.033 0.000 2.099 322 M HA -0.066 4.415 4.480 0.001 0.000 0.262 322 M C 2.234 178.503 176.300 -0.052 0.000 1.067 322 M CA 0.945 56.253 55.300 0.014 0.000 1.124 322 M CB -0.149 32.493 32.600 0.070 0.000 1.353 322 M HN 0.042 nan 8.290 nan 0.000 0.410 323 L N -0.289 120.871 121.223 -0.105 0.000 2.042 323 L HA -0.222 4.119 4.340 0.001 0.000 0.210 323 L C 2.344 179.009 176.870 -0.341 0.000 1.076 323 L CA 1.210 55.852 54.840 -0.330 0.000 0.749 323 L CB -0.591 41.114 42.059 -0.590 0.000 0.893 323 L HN 0.264 nan 8.230 nan 0.000 0.432 324 E N 0.203 120.312 120.200 -0.153 0.000 2.265 324 E HA -0.162 4.189 4.350 0.001 0.000 0.196 324 E C 1.140 177.721 176.600 -0.033 0.000 0.996 324 E CA 0.800 57.181 56.400 -0.032 0.000 0.832 324 E CB 0.083 29.809 29.700 0.043 0.000 0.756 324 E HN 0.342 nan 8.360 nan 0.000 0.491 325 N N 0.384 119.056 118.700 -0.047 0.000 2.251 325 N HA 0.018 4.758 4.740 0.001 0.000 0.217 325 N C -0.554 174.930 175.510 -0.042 0.000 1.124 325 N CA 0.130 53.159 53.050 -0.035 0.000 0.843 325 N CB 0.832 39.302 38.487 -0.029 0.000 1.024 325 N HN -0.010 nan 8.380 nan 0.000 0.501 326 Q N -1.797 117.965 119.800 -0.063 0.000 2.489 326 Q HA -0.175 4.166 4.340 0.001 0.000 0.259 326 Q C 0.409 176.380 176.000 -0.049 0.000 0.934 326 Q CA 0.511 56.280 55.803 -0.057 0.000 1.131 326 Q CB -3.207 25.510 28.738 -0.035 0.000 1.472 326 Q HN 0.674 nan 8.270 nan 0.000 0.560 327 C N -1.079 118.191 119.300 -0.050 0.000 2.767 327 C HA 0.368 4.829 4.460 0.001 0.000 0.353 327 C C 0.872 175.841 174.990 -0.034 0.000 1.376 327 C CA -0.605 58.393 59.018 -0.034 0.000 2.284 327 C CB -0.029 27.697 27.740 -0.023 0.000 2.535 327 C HN 0.368 nan 8.230 nan 0.000 0.745 328 D N 1.663 122.049 120.400 -0.023 0.000 2.414 328 D HA 0.232 4.873 4.640 0.001 0.000 0.242 328 D C 0.465 176.748 176.300 -0.028 0.000 1.129 328 D CA 0.861 54.847 54.000 -0.023 0.000 0.885 328 D CB 0.100 40.892 40.800 -0.014 0.000 1.198 328 D HN 0.708 nan 8.370 nan 0.000 0.437 329 N N 1.128 119.808 118.700 -0.033 0.000 2.994 329 N HA -0.180 4.561 4.740 0.001 0.000 0.246 329 N C 0.894 176.370 175.510 -0.056 0.000 1.061 329 N CA 0.294 53.320 53.050 -0.041 0.000 0.845 329 N CB -0.721 37.742 38.487 -0.041 0.000 1.119 329 N HN 0.476 nan 8.380 nan 0.000 0.551 330 K N 1.158 121.523 120.400 -0.057 0.000 2.013 330 K HA -0.215 4.105 4.320 0.001 0.000 0.225 330 K C 1.208 177.769 176.600 -0.066 0.000 1.056 330 K CA 1.932 58.175 56.287 -0.072 0.000 0.971 330 K CB -0.039 32.422 32.500 -0.065 0.000 0.731 330 K HN 0.280 nan 8.250 nan 0.000 0.450 331 E N 0.358 120.530 120.200 -0.047 0.000 2.472 331 E HA -0.157 4.194 4.350 0.001 0.000 0.200 331 E C 1.555 178.120 176.600 -0.059 0.000 1.046 331 E CA 0.581 56.955 56.400 -0.042 0.000 0.871 331 E CB -0.028 29.655 29.700 -0.028 0.000 0.806 331 E HN 0.428 nan 8.360 nan 0.000 0.533 332 D N 0.978 121.336 120.400 -0.070 0.000 2.110 332 D HA -0.087 4.554 4.640 0.001 0.000 0.202 332 D C 1.935 178.149 176.300 -0.144 0.000 0.975 332 D CA 0.395 54.342 54.000 -0.089 0.000 0.839 332 D CB 0.217 40.971 40.800 -0.076 0.000 0.996 332 D HN 0.045 nan 8.370 nan 0.000 0.464 333 I N 1.348 121.816 120.570 -0.169 0.000 2.315 333 I HA -0.204 3.967 4.170 0.001 0.000 0.248 333 I C 2.426 178.368 176.117 -0.291 0.000 1.117 333 I CA 0.479 61.602 61.300 -0.294 0.000 1.404 333 I CB -0.828 37.053 38.000 -0.197 0.000 1.071 333 I HN 0.142 nan 8.210 nan 0.000 0.419 334 L N 0.924 122.059 121.223 -0.147 0.000 2.551 334 L HA -0.147 4.194 4.340 0.001 0.000 0.230 334 L C 1.698 178.515 176.870 -0.088 0.000 1.163 334 L CA 1.655 56.450 54.840 -0.075 0.000 0.826 334 L CB -0.898 41.150 42.059 -0.017 0.000 0.943 334 L HN 0.247 nan 8.230 nan 0.000 0.452 335 N N -1.096 117.525 118.700 -0.131 0.000 2.482 335 N HA -0.034 4.707 4.740 0.001 0.000 0.179 335 N C 1.451 176.875 175.510 -0.144 0.000 1.039 335 N CA 0.399 53.383 53.050 -0.110 0.000 0.884 335 N CB 0.283 38.716 38.487 -0.089 0.000 1.113 335 N HN 0.384 nan 8.380 nan 0.000 0.440 336 K N 1.389 121.641 120.400 -0.247 0.000 2.147 336 K HA -0.019 4.302 4.320 0.001 0.000 0.205 336 K C 2.065 178.546 176.600 -0.199 0.000 1.049 336 K CA 1.133 57.253 56.287 -0.279 0.000 0.936 336 K CB -0.010 32.183 32.500 -0.512 0.000 0.722 336 K HN 0.088 nan 8.250 nan 0.000 0.446 337 A N 1.647 124.329 122.820 -0.229 0.000 1.858 337 A HA -0.127 4.194 4.320 0.001 0.000 0.216 337 A C 2.129 179.717 177.584 0.007 0.000 1.190 337 A CA 1.255 53.307 52.037 0.025 0.000 0.617 337 A CB -0.715 18.322 19.000 0.061 0.000 0.827 337 A HN 0.164 nan 8.150 nan 0.000 0.443 338 L N -0.691 120.515 121.223 -0.029 0.000 2.191 338 L HA -0.180 4.160 4.340 0.001 0.000 0.212 338 L C 2.407 179.253 176.870 -0.040 0.000 1.103 338 L CA 1.309 56.132 54.840 -0.027 0.000 0.769 338 L CB -0.533 41.507 42.059 -0.031 0.000 0.908 338 L HN 0.487 nan 8.230 nan 0.000 0.438 339 E N -0.033 120.138 120.200 -0.048 0.000 2.204 339 E HA -0.145 4.206 4.350 0.001 0.000 0.194 339 E C 2.229 178.790 176.600 -0.064 0.000 0.989 339 E CA 0.783 57.153 56.400 -0.050 0.000 0.824 339 E CB 0.095 29.767 29.700 -0.047 0.000 0.756 339 E HN 0.497 nan 8.360 nan 0.000 0.477 340 L N -0.284 120.899 121.223 -0.066 0.000 2.145 340 L HA -0.089 4.252 4.340 0.001 0.000 0.201 340 L C 2.476 179.203 176.870 -0.238 0.000 1.075 340 L CA 0.253 55.015 54.840 -0.130 0.000 0.773 340 L CB -0.399 41.608 42.059 -0.088 0.000 0.936 340 L HN 0.263 nan 8.230 nan 0.000 0.451 341 C N 0.387 119.581 119.300 -0.177 0.000 2.385 341 C HA -0.222 4.239 4.460 0.001 0.000 0.275 341 C C 2.816 177.732 174.990 -0.124 0.000 1.199 341 C CA 1.329 60.256 59.018 -0.152 0.000 1.782 341 C CB -0.611 27.133 27.740 0.007 0.000 2.068 341 C HN 0.505 nan 8.230 nan 0.000 0.471 342 E N 0.500 120.649 120.200 -0.085 0.000 2.112 342 E HA -0.011 4.340 4.350 0.001 0.000 0.190 342 E C 1.977 178.523 176.600 -0.089 0.000 0.979 342 E CA 0.812 57.178 56.400 -0.058 0.000 0.814 342 E CB -0.426 29.252 29.700 -0.037 0.000 0.762 342 E HN 0.574 nan 8.360 nan 0.000 0.460 343 I N 0.208 120.706 120.570 -0.121 0.000 2.194 343 I HA -0.327 3.844 4.170 0.001 0.000 0.246 343 I C 2.136 178.150 176.117 -0.171 0.000 1.093 343 I CA 1.058 62.280 61.300 -0.129 0.000 1.355 343 I CB -0.226 37.696 38.000 -0.131 0.000 1.046 343 I HN 0.171 nan 8.210 nan 0.000 0.413 344 L N 0.241 121.284 121.223 -0.300 0.000 2.007 344 L HA -0.146 4.195 4.340 0.001 0.000 0.205 344 L C 2.827 179.583 176.870 -0.191 0.000 1.073 344 L CA 1.361 55.954 54.840 -0.412 0.000 0.744 344 L CB -0.744 40.683 42.059 -1.054 0.000 0.898 344 L HN 0.180 nan 8.230 nan 0.000 0.435 345 A N -0.440 122.317 122.820 -0.104 0.000 1.978 345 A HA -0.248 4.073 4.320 0.001 0.000 0.220 345 A C 2.259 179.879 177.584 0.060 0.000 1.170 345 A CA 2.202 54.307 52.037 0.113 0.000 0.636 345 A CB -0.268 18.824 19.000 0.154 0.000 0.810 345 A HN 0.251 nan 8.150 nan 0.000 0.448 346 K N -1.754 118.646 120.400 0.001 0.000 2.435 346 K HA 0.227 4.548 4.320 0.001 0.000 0.199 346 K C 1.469 178.061 176.600 -0.013 0.000 1.153 346 K CA 1.105 57.392 56.287 0.001 0.000 0.974 346 K CB 0.297 32.793 32.500 -0.006 0.000 0.997 346 K HN 0.507 nan 8.250 nan 0.000 0.547 347 E N -0.781 119.398 120.200 -0.035 0.000 3.441 347 E HA 0.112 4.463 4.350 0.001 0.000 0.195 347 E C 0.699 177.272 176.600 -0.044 0.000 1.172 347 E CA -0.051 56.328 56.400 -0.035 0.000 1.457 347 E CB 0.482 30.158 29.700 -0.041 0.000 1.388 347 E HN -0.101 nan 8.360 nan 0.000 0.551 348 K N 0.678 121.031 120.400 -0.078 0.000 2.486 348 K HA -0.013 4.308 4.320 0.001 0.000 0.194 348 K C -0.268 176.283 176.600 -0.081 0.000 1.033 348 K CA 0.722 56.956 56.287 -0.088 0.000 1.004 348 K CB 0.260 32.685 32.500 -0.124 0.000 0.798 348 K HN 0.036 nan 8.250 nan 0.000 0.495 349 D N -0.239 120.133 120.400 -0.045 0.000 3.602 349 D HA -0.025 4.616 4.640 0.001 0.000 0.275 349 D C 0.647 177.020 176.300 0.121 0.000 1.348 349 D CA 0.036 54.054 54.000 0.031 0.000 0.768 349 D CB 0.183 41.014 40.800 0.052 0.000 1.373 349 D HN 0.025 nan 8.370 nan 0.000 0.683 350 T N -1.853 112.747 114.554 0.077 0.000 3.085 350 T HA -0.054 4.297 4.350 0.001 0.000 0.263 350 T C 1.933 176.694 174.700 0.102 0.000 1.127 350 T CA 0.268 62.424 62.100 0.093 0.000 1.103 350 T CB -0.145 68.754 68.868 0.051 0.000 0.921 350 T HN 0.249 nan 8.240 nan 0.000 0.510 351 I N 0.920 121.543 120.570 0.088 0.000 2.567 351 I HA 0.087 4.258 4.170 0.001 0.000 0.257 351 I C 2.061 178.225 176.117 0.079 0.000 1.184 351 I CA 1.057 62.397 61.300 0.066 0.000 1.451 351 I CB -0.113 37.914 38.000 0.046 0.000 1.089 351 I HN 0.099 nan 8.210 nan 0.000 0.441 352 R N -0.002 120.585 120.500 0.145 0.000 2.586 352 R HA 0.083 4.423 4.340 0.001 0.000 0.336 352 R C 1.875 178.329 176.300 0.257 0.000 1.060 352 R CA -0.005 56.183 56.100 0.147 0.000 1.079 352 R CB 0.090 30.468 30.300 0.130 0.000 1.317 352 R HN 0.360 nan 8.270 nan 0.000 0.568 353 K N 0.804 121.338 120.400 0.224 0.000 2.107 353 K HA -0.234 4.086 4.320 0.001 0.000 0.211 353 K C 0.973 177.680 176.600 0.177 0.000 1.049 353 K CA 1.603 58.016 56.287 0.210 0.000 0.927 353 K CB 0.033 32.607 32.500 0.123 0.000 0.714 353 K HN 0.077 nan 8.250 nan 0.000 0.452 354 E N -0.167 120.102 120.200 0.116 0.000 2.152 354 E HA -0.157 4.194 4.350 0.001 0.000 0.192 354 E C 1.881 178.533 176.600 0.087 0.000 0.983 354 E CA 0.903 57.354 56.400 0.085 0.000 0.818 354 E CB -0.215 29.510 29.700 0.042 0.000 0.758 354 E HN 0.521 nan 8.360 nan 0.000 0.467 355 Y N -0.444 119.800 120.300 -0.093 0.000 2.220 355 Y HA -0.180 4.371 4.550 0.001 0.000 0.291 355 Y C 1.822 177.641 175.900 -0.136 0.000 1.129 355 Y CA 1.456 59.419 58.100 -0.228 0.000 1.161 355 Y CB -0.558 37.606 38.460 -0.493 0.000 0.997 355 Y HN -0.013 nan 8.280 nan 0.000 0.522 356 W N 0.584 121.870 121.300 -0.024 0.000 2.436 356 W HA -0.020 4.641 4.660 0.001 0.000 0.284 356 W C 2.376 178.847 176.519 -0.080 0.000 1.225 356 W CA 0.741 58.019 57.345 -0.112 0.000 1.271 356 W CB -0.144 29.319 29.460 0.005 0.000 1.114 356 W HN -0.171 nan 8.180 nan 0.000 0.559 357 R N -0.559 120.057 120.500 0.193 0.000 2.152 357 R HA -0.188 4.152 4.340 0.001 0.000 0.232 357 R C 1.957 178.301 176.300 0.073 0.000 1.117 357 R CA 1.581 57.748 56.100 0.112 0.000 0.981 357 R CB -0.765 29.594 30.300 0.098 0.000 0.870 357 R HN 0.366 nan 8.270 nan 0.000 0.451 358 Y N 0.748 120.997 120.300 -0.085 0.000 2.365 358 Y HA -0.033 4.517 4.550 0.001 0.000 0.293 358 Y C 1.927 177.732 175.900 -0.158 0.000 1.119 358 Y CA 0.769 58.797 58.100 -0.121 0.000 1.203 358 Y CB 0.147 38.525 38.460 -0.137 0.000 1.026 358 Y HN -0.172 nan 8.280 nan 0.000 0.549 359 I N 0.883 121.303 120.570 -0.250 0.000 2.202 359 I HA -0.171 4.000 4.170 0.001 0.000 0.242 359 I C 2.679 178.686 176.117 -0.183 0.000 1.091 359 I CA 1.521 62.648 61.300 -0.288 0.000 1.368 359 I CB -1.917 35.985 38.000 -0.163 0.000 1.058 359 I HN 0.431 nan 8.210 nan 0.000 0.410 360 G N 1.161 109.922 108.800 -0.065 0.000 2.529 360 G HA2 -0.282 3.679 3.960 0.001 0.000 0.219 360 G HA3 -0.282 3.679 3.960 0.001 0.000 0.219 360 G C 1.809 176.645 174.900 -0.108 0.000 1.177 360 G CA 0.554 45.624 45.100 -0.049 0.000 0.773 360 G HN 0.343 nan 8.290 nan 0.000 0.573 361 R N 0.274 120.688 120.500 -0.144 0.000 2.237 361 R HA 0.056 4.397 4.340 0.001 0.000 0.219 361 R C 2.766 178.922 176.300 -0.239 0.000 1.080 361 R CA 0.949 56.954 56.100 -0.159 0.000 0.995 361 R CB -0.144 30.078 30.300 -0.129 0.000 0.875 361 R HN 0.313 nan 8.270 nan 0.000 0.462 362 S N 0.860 116.346 115.700 -0.356 0.000 2.388 362 S HA 0.055 4.526 4.470 0.001 0.000 0.223 362 S C 1.916 176.349 174.600 -0.279 0.000 1.034 362 S CA 0.560 58.537 58.200 -0.372 0.000 0.963 362 S CB 0.073 62.968 63.200 -0.507 0.000 0.827 362 S HN 0.175 nan 8.310 nan 0.000 0.481 363 L N 1.383 122.479 121.223 -0.212 0.000 1.976 363 L HA -0.184 4.157 4.340 0.001 0.000 0.209 363 L C 2.746 179.512 176.870 -0.173 0.000 1.071 363 L CA 1.410 56.150 54.840 -0.168 0.000 0.746 363 L CB -0.808 41.237 42.059 -0.022 0.000 0.890 363 L HN 0.330 nan 8.230 nan 0.000 0.432 364 Q N -0.102 119.631 119.800 -0.111 0.000 2.029 364 Q HA -0.287 4.053 4.340 0.001 0.000 0.209 364 Q C 2.405 178.340 176.000 -0.109 0.000 0.999 364 Q CA 2.480 58.233 55.803 -0.084 0.000 0.857 364 Q CB -0.339 28.357 28.738 -0.069 0.000 0.926 364 Q HN 0.563 nan 8.270 nan 0.000 0.415 365 S N -0.225 115.392 115.700 -0.137 0.000 2.442 365 S HA -0.149 4.322 4.470 0.001 0.000 0.236 365 S C 1.654 176.163 174.600 -0.152 0.000 1.007 365 S CA 1.307 59.431 58.200 -0.125 0.000 0.965 365 S CB 0.047 63.172 63.200 -0.125 0.000 0.773 365 S HN 0.215 nan 8.310 nan 0.000 0.504 366 K N -0.496 119.748 120.400 -0.259 0.000 2.214 366 K HA 0.149 4.470 4.320 0.001 0.000 0.201 366 K C 0.178 176.613 176.600 -0.275 0.000 1.049 366 K CA 0.523 56.597 56.287 -0.354 0.000 0.978 366 K CB 0.180 32.302 32.500 -0.630 0.000 0.842 366 K HN 0.423 nan 8.250 nan 0.000 0.474 367 H N 0.261 119.310 119.070 -0.036 0.000 2.375 367 H HA 0.257 4.814 4.556 0.001 0.000 0.230 367 H C -0.882 174.427 175.328 -0.031 0.000 1.511 367 H CA -0.440 55.590 56.048 -0.030 0.000 1.215 367 H CB 0.063 29.807 29.762 -0.029 0.000 1.580 367 H HN 0.013 nan 8.280 nan 0.000 0.537 368 S N 1.315 117.046 115.700 0.053 0.000 2.619 368 S HA 0.807 5.278 4.470 0.001 0.000 0.280 368 S C -0.117 174.491 174.600 0.014 0.000 1.150 368 S CA -1.080 57.135 58.200 0.024 0.000 0.978 368 S CB 2.622 65.822 63.200 -0.001 0.000 1.041 368 S HN 0.463 nan 8.310 nan 0.000 0.485 369 R N 0.000 120.507 120.500 0.011 0.000 2.786 369 R HA 0.000 4.341 4.340 0.001 0.000 0.208 369 R CA 0.000 56.101 56.100 0.002 0.000 0.921 369 R CB 0.000 30.300 30.300 0.000 0.000 0.687 369 R HN 0.000 nan 8.270 nan 0.000 0.535