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_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 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 57.999 58.000 -0.002 0.000 1.383 55 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 56 L N 2.411 123.783 121.223 0.248 0.000 2.515 56 L HA 0.363 4.703 4.340 -0.000 0.000 0.281 56 L C 0.581 177.564 176.870 0.190 0.000 1.131 56 L CA 0.252 55.179 54.840 0.145 0.000 0.905 56 L CB -0.238 41.844 42.059 0.038 0.000 1.246 56 L HN 0.327 nan 8.230 nan 0.000 0.463 57 S N 3.457 119.249 115.700 0.154 0.000 2.566 57 S HA 0.037 4.507 4.470 -0.000 0.000 0.280 57 S C 1.449 176.116 174.600 0.111 0.000 1.343 57 S CA -0.251 58.014 58.200 0.109 0.000 1.036 57 S CB 0.431 63.666 63.200 0.060 0.000 0.866 57 S HN 0.719 nan 8.310 nan 0.000 0.526 58 L N 1.852 123.034 121.223 -0.069 0.000 2.362 58 L HA -0.025 4.315 4.340 -0.000 0.000 0.219 58 L C 1.180 177.800 176.870 -0.417 0.000 1.134 58 L CA 1.248 55.827 54.840 -0.435 0.000 0.807 58 L CB -0.232 41.629 42.059 -0.330 0.000 0.927 58 L HN 0.795 nan 8.230 nan 0.000 0.447 59 D N -2.869 117.437 120.400 -0.157 0.000 2.440 59 D HA 0.010 4.650 4.640 -0.000 0.000 0.216 59 D C 0.700 176.991 176.300 -0.015 0.000 1.150 59 D CA -0.148 53.796 54.000 -0.093 0.000 0.832 59 D CB 0.041 40.807 40.800 -0.058 0.000 0.992 59 D HN -0.097 nan 8.370 nan 0.000 0.502 60 S N 0.709 116.430 115.700 0.035 0.000 2.576 60 S HA 0.215 4.684 4.470 -0.000 0.000 0.276 60 S C -1.386 173.263 174.600 0.082 0.000 1.339 60 S CA -0.971 57.271 58.200 0.071 0.000 1.039 60 S CB 1.203 64.466 63.200 0.106 0.000 0.902 60 S HN -0.150 nan 8.310 nan 0.000 0.516 61 P HA -0.047 nan 4.420 nan 0.000 0.216 61 P C 1.051 178.386 177.300 0.058 0.000 1.150 61 P CA 1.255 64.383 63.100 0.048 0.000 0.837 61 P CB -0.166 31.551 31.700 0.029 0.000 0.786 62 T N -5.332 109.253 114.554 0.052 0.000 3.235 62 T HA 0.031 4.381 4.350 -0.000 0.000 0.251 62 T C 0.330 175.049 174.700 0.030 0.000 1.060 62 T CA -0.526 61.590 62.100 0.027 0.000 0.949 62 T CB -1.327 67.540 68.868 -0.003 0.000 1.020 62 T HN -0.014 nan 8.240 nan 0.000 0.564 63 Y N 1.909 122.188 120.300 -0.033 0.000 2.597 63 Y HA 0.393 4.943 4.550 -0.000 0.000 0.336 63 Y C -0.500 175.362 175.900 -0.062 0.000 1.216 63 Y CA -0.331 57.740 58.100 -0.049 0.000 1.463 63 Y CB 0.505 38.945 38.460 -0.033 0.000 1.303 63 Y HN 0.046 nan 8.280 nan 0.000 0.576 64 V N 7.299 126.695 119.914 -0.862 0.000 2.656 64 V HA 0.249 4.369 4.120 -0.000 0.000 0.307 64 V C -0.290 175.340 176.094 -0.774 0.000 1.051 64 V CA -1.327 60.627 62.300 -0.576 0.000 0.893 64 V CB 1.721 33.313 31.823 -0.385 0.000 0.999 64 V HN 0.702 nan 8.190 nan 0.000 0.426 65 L N 3.365 124.403 121.223 -0.309 0.000 2.485 65 L HA 0.114 4.454 4.340 -0.000 0.000 0.275 65 L C 1.176 177.868 176.870 -0.298 0.000 1.207 65 L CA 0.215 54.966 54.840 -0.147 0.000 0.855 65 L CB 0.129 42.198 42.059 0.018 0.000 1.114 65 L HN 0.730 nan 8.230 nan 0.000 0.485 66 Y N 1.564 121.581 120.300 -0.471 0.000 2.256 66 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 66 Y C 2.465 177.948 175.900 -0.695 0.000 1.155 66 Y CA 1.435 59.046 58.100 -0.816 0.000 1.203 66 Y CB -0.220 37.371 38.460 -1.448 0.000 0.980 66 Y HN 0.579 nan 8.280 nan 0.000 0.530 67 R N -0.183 120.178 120.500 -0.232 0.000 2.328 67 R HA -0.074 4.266 4.340 -0.000 0.000 0.207 67 R C 0.062 176.374 176.300 0.021 0.000 1.056 67 R CA 1.661 57.786 56.100 0.041 0.000 1.016 67 R CB -0.143 30.267 30.300 0.184 0.000 0.872 67 R HN 0.157 nan 8.270 nan 0.000 0.471 68 D N 0.405 120.767 120.400 -0.064 0.000 2.479 68 D HA 0.121 4.761 4.640 -0.000 0.000 0.218 68 D C -0.377 175.877 176.300 -0.076 0.000 1.177 68 D CA -0.047 53.922 54.000 -0.050 0.000 0.830 68 D CB 0.497 41.260 40.800 -0.061 0.000 1.014 68 D HN 0.189 nan 8.370 nan 0.000 0.503 69 R N 0.441 120.892 120.500 -0.082 0.000 2.346 69 R HA 0.576 4.916 4.340 -0.000 0.000 0.311 69 R C 1.009 177.335 176.300 0.044 0.000 0.983 69 R CA -0.366 55.707 56.100 -0.046 0.000 0.880 69 R CB 1.770 32.038 30.300 -0.053 0.000 1.100 69 R HN -0.131 nan 8.270 nan 0.000 0.453 70 A N 3.372 126.193 122.820 0.002 0.000 1.873 70 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 70 A C 1.504 179.081 177.584 -0.011 0.000 1.193 70 A CA 1.699 53.735 52.037 -0.002 0.000 0.629 70 A CB -0.334 18.647 19.000 -0.030 0.000 0.826 70 A HN 0.822 nan 8.150 nan 0.000 0.447 71 E N -1.426 118.736 120.200 -0.064 0.000 2.333 71 E HA -0.218 4.132 4.350 -0.000 0.000 0.200 71 E C 0.745 177.129 176.600 -0.360 0.000 1.010 71 E CA 1.263 57.528 56.400 -0.225 0.000 0.841 71 E CB -0.362 29.148 29.700 -0.316 0.000 0.757 71 E HN 0.907 nan 8.360 nan 0.000 0.508 72 W N -0.602 120.696 121.300 -0.005 0.000 2.818 72 W HA 0.566 5.226 4.660 -0.000 0.000 0.403 72 W C 1.594 178.189 176.519 0.126 0.000 0.991 72 W CA -0.122 57.269 57.345 0.076 0.000 1.925 72 W CB 0.183 29.652 29.460 0.014 0.000 1.166 72 W HN 0.059 nan 8.180 nan 0.000 0.605 73 A N 1.050 123.990 122.820 0.201 0.000 1.933 73 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 73 A C 1.894 179.566 177.584 0.147 0.000 1.175 73 A CA 2.265 54.397 52.037 0.158 0.000 0.628 73 A CB -0.557 18.490 19.000 0.078 0.000 0.814 73 A HN 0.326 nan 8.150 nan 0.000 0.444 74 D N -0.433 120.033 120.400 0.111 0.000 2.269 74 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 74 D C 0.638 177.006 176.300 0.113 0.000 0.963 74 D CA 0.387 54.436 54.000 0.081 0.000 0.864 74 D CB -0.349 40.470 40.800 0.032 0.000 0.936 74 D HN 0.290 nan 8.370 nan 0.000 0.505 75 I N 1.816 122.510 120.570 0.206 0.000 2.428 75 I HA 0.136 4.306 4.170 -0.000 0.000 0.289 75 I C 0.010 176.204 176.117 0.129 0.000 1.019 75 I CA -0.493 60.931 61.300 0.206 0.000 1.351 75 I CB 1.133 39.370 38.000 0.396 0.000 1.412 75 I HN -0.138 nan 8.210 nan 0.000 0.513 76 D N 8.190 128.592 120.400 0.003 0.000 2.317 76 D HA 0.264 4.904 4.640 -0.000 0.000 0.234 76 D C -2.055 174.100 176.300 -0.242 0.000 1.112 76 D CA -0.990 52.965 54.000 -0.075 0.000 0.840 76 D CB 1.431 42.205 40.800 -0.044 0.000 1.078 76 D HN 0.271 nan 8.370 nan 0.000 0.486 77 P HA -0.005 nan 4.420 nan 0.000 0.266 77 P C -0.371 176.758 177.300 -0.284 0.000 1.195 77 P CA -0.240 62.494 63.100 -0.609 0.000 0.768 77 P CB 0.994 32.312 31.700 -0.637 0.000 0.838 78 V N 5.583 125.350 119.914 -0.244 0.000 2.347 78 V HA 0.311 4.431 4.120 -0.000 0.000 0.280 78 V C -1.711 174.330 176.094 -0.089 0.000 1.021 78 V CA -1.847 60.371 62.300 -0.137 0.000 0.847 78 V CB 1.265 33.013 31.823 -0.126 0.000 0.990 78 V HN 0.606 nan 8.190 nan 0.000 0.444 79 P HA 0.273 nan 4.420 nan 0.000 0.282 79 P C -1.148 176.152 177.300 0.000 0.000 1.259 79 P CA -0.630 62.462 63.100 -0.013 0.000 0.826 79 P CB 1.374 33.072 31.700 -0.003 0.000 1.064 80 Q N 2.325 122.139 119.800 0.023 0.000 2.230 80 Q HA 0.339 4.679 4.340 -0.000 0.000 0.248 80 Q C -1.037 174.980 176.000 0.028 0.000 0.915 80 Q CA -0.499 55.320 55.803 0.027 0.000 0.900 80 Q CB 0.409 29.173 28.738 0.044 0.000 1.229 80 Q HN 0.493 nan 8.270 nan 0.000 0.439 81 N N 1.338 120.050 118.700 0.021 0.000 2.500 81 N HA 0.219 4.959 4.740 -0.000 0.000 0.291 81 N C -1.468 174.051 175.510 0.016 0.000 1.092 81 N CA -0.734 52.327 53.050 0.018 0.000 0.890 81 N CB 1.602 40.096 38.487 0.011 0.000 1.466 81 N HN 0.448 nan 8.380 nan 0.000 0.507 82 D N 1.979 122.389 120.400 0.016 0.000 2.434 82 D HA 0.173 4.813 4.640 -0.000 0.000 0.232 82 D C 1.001 177.306 176.300 0.007 0.000 1.166 82 D CA 0.350 54.357 54.000 0.012 0.000 0.830 82 D CB -0.037 40.769 40.800 0.010 0.000 0.960 82 D HN 0.881 nan 8.370 nan 0.000 0.497 83 G N 2.243 111.048 108.800 0.007 0.000 2.697 83 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.240 83 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.240 83 G C -1.561 173.341 174.900 0.003 0.000 1.346 83 G CA -0.588 44.514 45.100 0.005 0.000 0.887 83 G HN 0.092 nan 8.290 nan 0.000 0.569 84 P HA -0.009 nan 4.420 nan 0.000 0.214 84 P C 1.004 178.303 177.300 -0.002 0.000 1.172 84 P CA 1.970 65.070 63.100 0.000 0.000 0.925 84 P CB -0.077 31.623 31.700 0.000 0.000 0.793 85 S N 0.492 116.191 115.700 -0.002 0.000 2.516 85 S HA 0.301 4.771 4.470 -0.000 0.000 0.268 85 S C -2.315 172.281 174.600 -0.006 0.000 1.251 85 S CA -1.056 57.141 58.200 -0.005 0.000 1.153 85 S CB 0.332 63.529 63.200 -0.005 0.000 1.009 85 S HN 0.155 nan 8.310 nan 0.000 0.479 86 P HA 0.237 nan 4.420 nan 0.000 0.271 86 P C -0.752 176.539 177.300 -0.015 0.000 1.216 86 P CA -0.255 62.839 63.100 -0.009 0.000 0.776 86 P CB 0.760 32.453 31.700 -0.012 0.000 0.881 87 V N 2.801 122.707 119.914 -0.013 0.000 2.581 87 V HA 0.125 4.245 4.120 -0.000 0.000 0.303 87 V C 0.696 176.777 176.094 -0.022 0.000 1.041 87 V CA -0.894 61.396 62.300 -0.016 0.000 0.907 87 V CB 1.572 33.389 31.823 -0.010 0.000 0.994 87 V HN 0.469 nan 8.190 nan 0.000 0.442 88 V N 2.200 122.096 119.914 -0.029 0.000 5.578 88 V HA -0.230 3.889 4.120 -0.000 0.000 0.275 88 V C 0.536 176.598 176.094 -0.054 0.000 0.642 88 V CA 1.135 63.412 62.300 -0.039 0.000 0.613 88 V CB -1.755 30.052 31.823 -0.026 0.000 0.301 88 V HN 1.080 nan 8.190 nan 0.000 0.782 89 Q N 0.847 120.607 119.800 -0.067 0.000 2.267 89 Q HA 0.581 4.921 4.340 -0.000 0.000 0.255 89 Q C -0.161 175.738 176.000 -0.169 0.000 0.923 89 Q CA -0.571 55.177 55.803 -0.092 0.000 0.925 89 Q CB 1.029 29.723 28.738 -0.073 0.000 1.195 89 Q HN 0.758 nan 8.270 nan 0.000 0.417 90 I N 5.289 125.699 120.570 -0.267 0.000 2.353 90 I HA 0.193 4.363 4.170 -0.000 0.000 0.293 90 I C -0.015 175.660 176.117 -0.735 0.000 0.992 90 I CA -1.036 59.966 61.300 -0.497 0.000 1.268 90 I CB 0.960 38.585 38.000 -0.625 0.000 1.387 90 I HN 0.567 nan 8.210 nan 0.000 0.478 91 I N 4.535 124.761 120.570 -0.574 0.000 2.416 91 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 91 I C -0.996 174.756 176.117 -0.608 0.000 1.051 91 I CA 0.033 61.062 61.300 -0.452 0.000 1.375 91 I CB -0.134 37.728 38.000 -0.230 0.000 1.407 91 I HN 0.283 nan 8.210 nan 0.000 0.516 92 Y N 3.580 123.794 120.300 -0.143 0.000 2.409 92 Y HA 0.561 5.111 4.550 -0.000 0.000 0.339 92 Y C 0.966 176.847 175.900 -0.032 0.000 1.033 92 Y CA -0.877 57.121 58.100 -0.170 0.000 1.094 92 Y CB 1.943 40.316 38.460 -0.146 0.000 1.210 92 Y HN 0.827 nan 8.280 nan 0.000 0.456 93 S N 0.852 116.669 115.700 0.196 0.000 2.596 93 S HA 0.053 4.523 4.470 -0.000 0.000 0.260 93 S C 0.924 175.647 174.600 0.205 0.000 1.336 93 S CA -0.680 57.619 58.200 0.166 0.000 0.993 93 S CB 0.955 64.251 63.200 0.160 0.000 0.923 93 S HN 0.720 nan 8.310 nan 0.000 0.567 94 E N 1.266 121.556 120.200 0.150 0.000 2.058 94 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 94 E C 1.910 178.614 176.600 0.173 0.000 0.997 94 E CA 1.382 57.870 56.400 0.147 0.000 0.801 94 E CB -0.359 29.410 29.700 0.114 0.000 0.746 94 E HN 0.681 nan 8.360 nan 0.000 0.450 95 K N -0.317 120.183 120.400 0.167 0.000 2.032 95 K HA -0.144 4.176 4.320 -0.000 0.000 0.209 95 K C 2.193 178.886 176.600 0.155 0.000 1.048 95 K CA 1.117 57.497 56.287 0.156 0.000 0.927 95 K CB -0.365 32.171 32.500 0.061 0.000 0.712 95 K HN 0.049 nan 8.250 nan 0.000 0.441 96 F N 1.687 121.673 119.950 0.061 0.000 2.026 96 F HA -0.268 4.259 4.527 -0.000 0.000 0.296 96 F C 2.732 178.553 175.800 0.035 0.000 1.133 96 F CA 1.676 59.706 58.000 0.049 0.000 1.188 96 F CB -0.133 38.910 39.000 0.071 0.000 0.968 96 F HN -0.062 nan 8.300 nan 0.000 0.476 97 R N 0.286 121.005 120.500 0.366 0.000 2.117 97 R HA -0.251 4.089 4.340 -0.000 0.000 0.243 97 R C 1.936 178.330 176.300 0.157 0.000 1.143 97 R CA 2.217 58.455 56.100 0.231 0.000 0.968 97 R CB -0.737 29.690 30.300 0.212 0.000 0.863 97 R HN 0.460 nan 8.270 nan 0.000 0.444 98 D N -0.621 119.867 120.400 0.146 0.000 2.078 98 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 98 D C 1.883 178.195 176.300 0.020 0.000 0.990 98 D CA 1.826 55.909 54.000 0.138 0.000 0.827 98 D CB 0.043 40.940 40.800 0.161 0.000 0.975 98 D HN 0.078 nan 8.370 nan 0.000 0.451 99 V N -0.195 119.637 119.914 -0.136 0.000 2.252 99 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 99 V C 2.143 177.941 176.094 -0.494 0.000 1.056 99 V CA 1.880 63.880 62.300 -0.500 0.000 1.022 99 V CB -0.859 30.644 31.823 -0.533 0.000 0.641 99 V HN 0.341 nan 8.190 nan 0.000 0.445 100 Y N 0.182 120.325 120.300 -0.263 0.000 2.373 100 Y HA -0.141 4.409 4.550 -0.000 0.000 0.293 100 Y C 2.465 178.327 175.900 -0.064 0.000 1.129 100 Y CA 1.433 59.441 58.100 -0.152 0.000 1.226 100 Y CB -0.277 38.073 38.460 -0.183 0.000 1.000 100 Y HN 0.315 nan 8.280 nan 0.000 0.549 101 D N -1.303 119.123 120.400 0.044 0.000 2.219 101 D HA -0.182 4.458 4.640 -0.000 0.000 0.205 101 D C 1.512 177.677 176.300 -0.224 0.000 0.970 101 D CA 1.355 55.326 54.000 -0.049 0.000 0.851 101 D CB -0.211 40.569 40.800 -0.034 0.000 0.943 101 D HN 0.381 nan 8.370 nan 0.000 0.488 102 Y N -0.614 119.543 120.300 -0.238 0.000 2.365 102 Y HA -0.033 4.517 4.550 -0.000 0.000 0.293 102 Y C 1.983 177.709 175.900 -0.290 0.000 1.119 102 Y CA 0.145 58.054 58.100 -0.319 0.000 1.203 102 Y CB -0.309 37.764 38.460 -0.645 0.000 1.026 102 Y HN -0.106 nan 8.280 nan 0.000 0.549 103 F N 1.149 120.892 119.950 -0.345 0.000 2.102 103 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 103 F C 2.207 177.855 175.800 -0.254 0.000 1.105 103 F CA 1.585 59.374 58.000 -0.353 0.000 1.239 103 F CB -0.385 38.304 39.000 -0.518 0.000 0.991 103 F HN -0.174 nan 8.300 nan 0.000 0.474 104 R N 0.287 120.633 120.500 -0.256 0.000 2.091 104 R HA -0.179 4.161 4.340 -0.000 0.000 0.238 104 R C 2.476 178.577 176.300 -0.332 0.000 1.136 104 R CA 1.372 57.289 56.100 -0.304 0.000 0.959 104 R CB -1.004 29.227 30.300 -0.115 0.000 0.856 104 R HN 0.425 nan 8.270 nan 0.000 0.437 105 A N 0.754 123.413 122.820 -0.268 0.000 1.865 105 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 105 A C 2.398 179.875 177.584 -0.178 0.000 1.191 105 A CA 1.747 53.661 52.037 -0.205 0.000 0.623 105 A CB -0.734 18.139 19.000 -0.212 0.000 0.826 105 A HN 0.128 nan 8.150 nan 0.000 0.444 106 V N 0.121 119.930 119.914 -0.174 0.000 2.343 106 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 106 V C 2.534 178.410 176.094 -0.363 0.000 1.051 106 V CA 1.822 64.049 62.300 -0.122 0.000 1.036 106 V CB -0.809 31.028 31.823 0.024 0.000 0.654 106 V HN 0.546 nan 8.190 nan 0.000 0.451 107 L N -0.466 120.314 121.223 -0.738 0.000 1.976 107 L HA -0.277 4.063 4.340 -0.000 0.000 0.209 107 L C 2.725 179.352 176.870 -0.405 0.000 1.071 107 L CA 2.253 56.571 54.840 -0.869 0.000 0.746 107 L CB -0.594 40.859 42.059 -1.011 0.000 0.890 107 L HN 0.409 nan 8.230 nan 0.000 0.432 108 Q N -0.080 119.538 119.800 -0.303 0.000 2.217 108 Q HA -0.242 4.098 4.340 -0.000 0.000 0.209 108 Q C 1.829 177.769 176.000 -0.100 0.000 0.988 108 Q CA 1.699 57.404 55.803 -0.164 0.000 0.878 108 Q CB 0.106 28.761 28.738 -0.138 0.000 0.909 108 Q HN 0.449 nan 8.270 nan 0.000 0.424 109 R N -0.065 120.380 120.500 -0.093 0.000 2.334 109 R HA 0.025 4.365 4.340 -0.000 0.000 0.216 109 R C -0.025 176.283 176.300 0.013 0.000 0.905 109 R CA 0.389 56.472 56.100 -0.028 0.000 1.064 109 R CB 0.277 30.572 30.300 -0.009 0.000 1.046 109 R HN 0.152 nan 8.270 nan 0.000 0.508 110 D N 2.935 123.339 120.400 0.007 0.000 2.702 110 D HA -0.206 4.434 4.640 -0.000 0.000 0.233 110 D C -0.448 175.970 176.300 0.196 0.000 1.164 110 D CA 0.851 54.933 54.000 0.136 0.000 0.638 110 D CB -0.799 40.073 40.800 0.120 0.000 1.041 110 D HN 0.435 nan 8.370 nan 0.000 0.422 111 E N 0.597 120.916 120.200 0.199 0.000 2.220 111 E HA -0.008 4.342 4.350 -0.000 0.000 0.272 111 E C 0.309 177.050 176.600 0.234 0.000 1.099 111 E CA -0.346 56.163 56.400 0.182 0.000 0.907 111 E CB 0.412 30.204 29.700 0.154 0.000 1.022 111 E HN 0.056 nan 8.360 nan 0.000 0.428 112 R N 3.140 123.707 120.500 0.112 0.000 4.609 112 R HA 0.091 4.431 4.340 -0.000 0.000 0.235 112 R C 0.018 176.329 176.300 0.018 0.000 1.836 112 R CA -0.089 56.026 56.100 0.026 0.000 1.564 112 R CB -0.704 29.584 30.300 -0.020 0.000 1.382 112 R HN 0.430 nan 8.270 nan 0.000 0.776 113 S N -1.103 114.638 115.700 0.069 0.000 2.669 113 S HA 0.242 4.712 4.470 -0.000 0.000 0.270 113 S C 0.996 175.639 174.600 0.073 0.000 1.225 113 S CA -0.756 57.470 58.200 0.043 0.000 0.991 113 S CB 2.080 65.293 63.200 0.023 0.000 0.987 113 S HN 0.133 nan 8.310 nan 0.000 0.552 114 E N 0.831 121.059 120.200 0.047 0.000 2.216 114 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 114 E C 2.241 178.947 176.600 0.177 0.000 0.988 114 E CA 0.719 57.175 56.400 0.094 0.000 0.834 114 E CB -0.158 29.568 29.700 0.043 0.000 0.772 114 E HN 0.829 nan 8.360 nan 0.000 0.479 115 R N 0.054 120.619 120.500 0.109 0.000 2.115 115 R HA 0.103 4.443 4.340 -0.000 0.000 0.226 115 R C 2.165 178.734 176.300 0.449 0.000 1.100 115 R CA 1.202 57.408 56.100 0.177 0.000 0.980 115 R CB -0.384 29.773 30.300 -0.239 0.000 0.875 115 R HN -0.012 nan 8.270 nan 0.000 0.445 116 A N 1.276 124.331 122.820 0.392 0.000 1.898 116 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 116 A C 1.978 179.788 177.584 0.377 0.000 1.181 116 A CA 0.977 53.310 52.037 0.494 0.000 0.620 116 A CB -0.714 18.567 19.000 0.467 0.000 0.819 116 A HN 0.438 nan 8.150 nan 0.000 0.442 117 F N 1.003 121.030 119.950 0.129 0.000 2.120 117 F HA -0.194 4.333 4.527 -0.000 0.000 0.300 117 F C 2.087 177.900 175.800 0.023 0.000 1.095 117 F CA 2.173 60.190 58.000 0.028 0.000 1.249 117 F CB -0.196 38.787 39.000 -0.028 0.000 0.995 117 F HN 0.153 nan 8.300 nan 0.000 0.480 118 K N -0.385 120.039 120.400 0.040 0.000 2.097 118 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 118 K C 1.943 178.525 176.600 -0.031 0.000 1.050 118 K CA 1.239 57.486 56.287 -0.066 0.000 0.938 118 K CB -0.545 32.031 32.500 0.127 0.000 0.718 118 K HN 0.261 nan 8.250 nan 0.000 0.442 119 L N 1.738 123.037 121.223 0.126 0.000 2.079 119 L HA -0.192 4.148 4.340 -0.000 0.000 0.210 119 L C 2.310 179.069 176.870 -0.184 0.000 1.081 119 L CA 2.219 57.063 54.840 0.008 0.000 0.752 119 L CB -1.106 40.968 42.059 0.024 0.000 0.896 119 L HN 0.318 nan 8.230 nan 0.000 0.433 120 T N -2.913 111.543 114.554 -0.164 0.000 2.788 120 T HA -0.274 4.076 4.350 -0.000 0.000 0.268 120 T C 2.106 176.538 174.700 -0.446 0.000 1.044 120 T CA 1.339 63.251 62.100 -0.314 0.000 1.139 120 T CB -0.620 68.106 68.868 -0.236 0.000 0.867 120 T HN 0.449 nan 8.240 nan 0.000 0.454 121 R N 1.107 121.346 120.500 -0.437 0.000 2.105 121 R HA -0.144 4.196 4.340 -0.000 0.000 0.239 121 R C 1.731 177.869 176.300 -0.270 0.000 1.135 121 R CA 1.976 57.844 56.100 -0.387 0.000 0.967 121 R CB -0.387 29.666 30.300 -0.412 0.000 0.861 121 R HN 0.425 nan 8.270 nan 0.000 0.442 122 D N -0.104 120.141 120.400 -0.257 0.000 2.137 122 D HA -0.053 4.587 4.640 -0.000 0.000 0.202 122 D C 1.691 177.758 176.300 -0.389 0.000 0.970 122 D CA 1.325 55.184 54.000 -0.234 0.000 0.837 122 D CB -0.187 40.533 40.800 -0.132 0.000 0.981 122 D HN 0.332 nan 8.370 nan 0.000 0.475 123 A N 0.746 123.223 122.820 -0.572 0.000 1.930 123 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 123 A C 2.320 179.615 177.584 -0.481 0.000 1.175 123 A CA 0.757 52.312 52.037 -0.804 0.000 0.627 123 A CB -0.623 17.634 19.000 -1.238 0.000 0.815 123 A HN 0.180 nan 8.150 nan 0.000 0.443 124 I N -0.804 119.482 120.570 -0.473 0.000 2.315 124 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 124 I C 2.508 178.512 176.117 -0.187 0.000 1.117 124 I CA 1.618 62.677 61.300 -0.402 0.000 1.404 124 I CB -0.244 37.403 38.000 -0.588 0.000 1.071 124 I HN 0.537 nan 8.210 nan 0.000 0.419 125 E N 1.414 121.513 120.200 -0.169 0.000 2.106 125 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 125 E C 2.331 178.889 176.600 -0.070 0.000 0.984 125 E CA 0.950 57.297 56.400 -0.089 0.000 0.806 125 E CB 0.059 29.707 29.700 -0.086 0.000 0.750 125 E HN 0.448 nan 8.360 nan 0.000 0.458 126 L N 0.013 121.148 121.223 -0.147 0.000 2.156 126 L HA -0.045 4.295 4.340 -0.000 0.000 0.208 126 L C 0.736 177.666 176.870 0.099 0.000 1.095 126 L CA 0.597 55.364 54.840 -0.122 0.000 0.770 126 L CB -0.019 41.667 42.059 -0.621 0.000 0.914 126 L HN 0.154 nan 8.230 nan 0.000 0.439 127 N N -0.890 117.838 118.700 0.048 0.000 3.151 127 N HA 0.167 4.907 4.740 -0.000 0.000 0.219 127 N C 0.012 175.571 175.510 0.082 0.000 1.434 127 N CA 0.193 53.314 53.050 0.119 0.000 0.767 127 N CB 0.885 39.474 38.487 0.169 0.000 1.564 127 N HN 0.007 nan 8.380 nan 0.000 0.612 128 A N 1.631 124.525 122.820 0.124 0.000 2.248 128 A HA 0.302 4.622 4.320 -0.000 0.000 0.210 128 A C 1.610 179.441 177.584 0.412 0.000 1.174 128 A CA 1.159 53.362 52.037 0.277 0.000 0.750 128 A CB -0.278 18.896 19.000 0.289 0.000 0.780 128 A HN 0.667 nan 8.150 nan 0.000 0.478 129 A N -0.451 122.524 122.820 0.258 0.000 2.308 129 A HA 0.125 4.445 4.320 -0.000 0.000 0.217 129 A C 0.950 178.697 177.584 0.272 0.000 1.216 129 A CA -0.206 51.988 52.037 0.262 0.000 0.864 129 A CB -0.235 18.880 19.000 0.191 0.000 0.902 129 A HN 0.396 nan 8.150 nan 0.000 0.499 130 N N 1.072 119.891 118.700 0.198 0.000 2.421 130 N HA 0.061 4.801 4.740 -0.000 0.000 0.260 130 N C 0.786 176.401 175.510 0.175 0.000 1.173 130 N CA -0.166 52.923 53.050 0.064 0.000 0.960 130 N CB 0.178 38.636 38.487 -0.048 0.000 1.273 130 N HN 0.530 nan 8.380 nan 0.000 0.497 131 Y N 2.135 122.605 120.300 0.283 0.000 2.256 131 Y HA -0.100 4.450 4.550 -0.000 0.000 0.288 131 Y C 1.799 177.918 175.900 0.365 0.000 1.155 131 Y CA 1.003 59.306 58.100 0.338 0.000 1.203 131 Y CB -0.896 37.683 38.460 0.197 0.000 0.980 131 Y HN 0.220 nan 8.280 nan 0.000 0.530 132 T N 0.584 115.062 114.554 -0.125 0.000 2.777 132 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 132 T C 2.068 176.982 174.700 0.356 0.000 1.040 132 T CA 1.665 63.866 62.100 0.168 0.000 1.141 132 T CB -0.675 68.212 68.868 0.031 0.000 0.868 132 T HN 0.288 nan 8.240 nan 0.000 0.444 133 V N -0.016 119.994 119.914 0.160 0.000 2.287 133 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 133 V C 2.106 178.256 176.094 0.093 0.000 1.053 133 V CA 1.587 63.884 62.300 -0.005 0.000 1.027 133 V CB -0.774 30.734 31.823 -0.525 0.000 0.646 133 V HN 0.605 nan 8.190 nan 0.000 0.447 134 W N -0.578 120.811 121.300 0.148 0.000 2.363 134 W HA -0.194 4.466 4.660 -0.000 0.000 0.296 134 W C 2.655 179.350 176.519 0.293 0.000 1.212 134 W CA 1.722 59.148 57.345 0.135 0.000 1.260 134 W CB -0.548 28.980 29.460 0.113 0.000 1.131 134 W HN 0.397 nan 8.180 nan 0.000 0.530 135 H N -0.850 118.531 119.070 0.519 0.000 2.270 135 H HA -0.266 4.290 4.556 -0.000 0.000 0.299 135 H C 1.970 177.562 175.328 0.440 0.000 1.077 135 H CA 2.150 58.474 56.048 0.461 0.000 1.294 135 H CB -1.097 28.919 29.762 0.423 0.000 1.371 135 H HN 0.093 nan 8.280 nan 0.000 0.491 136 F N 1.461 121.460 119.950 0.083 0.000 2.120 136 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 136 F C 2.841 178.709 175.800 0.114 0.000 1.095 136 F CA 1.984 59.995 58.000 0.018 0.000 1.249 136 F CB -0.456 38.648 39.000 0.173 0.000 0.995 136 F HN 0.143 nan 8.300 nan 0.000 0.480 137 R N 0.132 120.746 120.500 0.191 0.000 2.096 137 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 137 R C 2.446 178.903 176.300 0.262 0.000 1.127 137 R CA 1.470 57.666 56.100 0.161 0.000 0.968 137 R CB -0.211 30.151 30.300 0.104 0.000 0.861 137 R HN 0.260 nan 8.270 nan 0.000 0.440 138 R N -0.332 120.367 120.500 0.331 0.000 2.092 138 R HA -0.057 4.283 4.340 -0.000 0.000 0.231 138 R C 2.264 178.741 176.300 0.296 0.000 1.119 138 R CA 1.278 57.640 56.100 0.436 0.000 0.970 138 R CB -0.144 30.437 30.300 0.468 0.000 0.864 138 R HN 0.096 nan 8.270 nan 0.000 0.440 139 V N 1.651 121.591 119.914 0.044 0.000 2.287 139 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 139 V C 2.293 178.315 176.094 -0.120 0.000 1.053 139 V CA 1.744 64.001 62.300 -0.072 0.000 1.027 139 V CB -0.413 31.276 31.823 -0.224 0.000 0.646 139 V HN 0.301 nan 8.190 nan 0.000 0.447 140 L N -0.925 120.169 121.223 -0.214 0.000 2.093 140 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 140 L C 2.425 179.205 176.870 -0.151 0.000 1.085 140 L CA 1.278 55.999 54.840 -0.197 0.000 0.755 140 L CB -0.580 41.392 42.059 -0.145 0.000 0.904 140 L HN 0.297 nan 8.230 nan 0.000 0.435 141 L N -0.530 120.691 121.223 -0.003 0.000 2.081 141 L HA -0.243 4.096 4.340 -0.000 0.000 0.212 141 L C 2.921 179.740 176.870 -0.085 0.000 1.080 141 L CA 1.404 56.239 54.840 -0.008 0.000 0.754 141 L CB -0.408 41.843 42.059 0.320 0.000 0.893 141 L HN 0.261 nan 8.230 nan 0.000 0.433 142 R N -0.983 119.463 120.500 -0.090 0.000 2.052 142 R HA -0.057 4.283 4.340 -0.000 0.000 0.226 142 R C 2.507 178.711 176.300 -0.162 0.000 1.145 142 R CA 1.368 57.350 56.100 -0.196 0.000 0.952 142 R CB -0.434 29.725 30.300 -0.235 0.000 0.847 142 R HN 0.217 nan 8.270 nan 0.000 0.431 143 S N 1.716 117.335 115.700 -0.134 0.000 2.369 143 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 143 S C 1.846 176.366 174.600 -0.134 0.000 1.043 143 S CA 1.413 59.541 58.200 -0.119 0.000 1.074 143 S CB -0.341 62.793 63.200 -0.110 0.000 0.962 143 S HN 0.253 nan 8.310 nan 0.000 0.433 144 L N 1.135 122.253 121.223 -0.176 0.000 2.610 144 L HA 0.097 4.437 4.340 -0.000 0.000 0.232 144 L C 0.295 177.049 176.870 -0.192 0.000 1.149 144 L CA 0.185 54.908 54.840 -0.195 0.000 0.872 144 L CB -0.843 41.046 42.059 -0.284 0.000 0.992 144 L HN 0.358 nan 8.230 nan 0.000 0.447 145 Q N 0.821 120.516 119.800 -0.174 0.000 2.423 145 Q HA -0.174 4.166 4.340 -0.000 0.000 0.332 145 Q C -0.286 175.623 176.000 -0.152 0.000 1.355 145 Q CA 0.567 56.280 55.803 -0.150 0.000 0.947 145 Q CB -0.863 27.804 28.738 -0.118 0.000 1.189 145 Q HN 0.373 nan 8.270 nan 0.000 0.418 146 K N 0.993 121.275 120.400 -0.197 0.000 2.219 146 K HA 0.085 4.405 4.320 -0.000 0.000 0.258 146 K C 0.158 176.707 176.600 -0.084 0.000 1.008 146 K CA -0.440 55.727 56.287 -0.200 0.000 0.928 146 K CB 0.410 32.699 32.500 -0.353 0.000 0.983 146 K HN 0.135 nan 8.250 nan 0.000 0.484 147 D N 2.294 122.662 120.400 -0.054 0.000 2.363 147 D HA -0.018 4.622 4.640 -0.000 0.000 0.263 147 D C 0.976 177.298 176.300 0.038 0.000 1.258 147 D CA 0.133 54.129 54.000 -0.008 0.000 0.907 147 D CB 0.314 41.111 40.800 -0.006 0.000 1.107 147 D HN 0.354 nan 8.370 nan 0.000 0.495 148 L N 2.842 124.102 121.223 0.062 0.000 2.201 148 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 148 L C 2.041 178.959 176.870 0.079 0.000 1.105 148 L CA 0.634 55.541 54.840 0.112 0.000 0.775 148 L CB -0.203 41.953 42.059 0.162 0.000 0.913 148 L HN 0.435 nan 8.230 nan 0.000 0.440 149 Q N 0.080 119.910 119.800 0.049 0.000 2.224 149 Q HA -0.177 4.163 4.340 -0.000 0.000 0.203 149 Q C 2.210 178.229 176.000 0.032 0.000 0.970 149 Q CA 1.431 57.251 55.803 0.028 0.000 0.865 149 Q CB -0.012 28.736 28.738 0.016 0.000 0.922 149 Q HN 0.297 nan 8.270 nan 0.000 0.445 150 E N -0.357 119.871 120.200 0.047 0.000 2.046 150 E HA -0.165 4.184 4.350 -0.000 0.000 0.190 150 E C 1.732 178.394 176.600 0.104 0.000 0.982 150 E CA 1.196 57.630 56.400 0.057 0.000 0.800 150 E CB -0.179 29.549 29.700 0.046 0.000 0.756 150 E HN 0.543 nan 8.360 nan 0.000 0.449 151 E N -0.064 120.220 120.200 0.141 0.000 2.118 151 E HA -0.161 4.189 4.350 -0.000 0.000 0.195 151 E C 2.015 178.720 176.600 0.175 0.000 0.992 151 E CA 1.583 58.124 56.400 0.236 0.000 0.804 151 E CB -0.312 29.547 29.700 0.265 0.000 0.741 151 E HN 0.289 nan 8.360 nan 0.000 0.458 152 M N 0.608 120.244 119.600 0.060 0.000 2.149 152 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 152 M C 1.549 177.805 176.300 -0.073 0.000 1.064 152 M CA 1.227 56.499 55.300 -0.046 0.000 1.102 152 M CB -1.011 31.546 32.600 -0.070 0.000 1.369 152 M HN 0.170 nan 8.290 nan 0.000 0.408 153 N N -0.418 118.281 118.700 -0.001 0.000 2.106 153 N HA -0.173 4.567 4.740 -0.000 0.000 0.188 153 N C 1.694 177.225 175.510 0.036 0.000 1.029 153 N CA 1.072 54.120 53.050 -0.005 0.000 0.848 153 N CB -0.793 37.712 38.487 0.029 0.000 1.007 153 N HN 0.338 nan 8.380 nan 0.000 0.423 154 Y N 1.743 122.032 120.300 -0.019 0.000 2.053 154 Y HA -0.196 4.354 4.550 -0.000 0.000 0.277 154 Y C 2.326 178.225 175.900 -0.003 0.000 1.159 154 Y CA 1.263 59.365 58.100 0.004 0.000 1.125 154 Y CB -0.787 37.703 38.460 0.051 0.000 0.969 154 Y HN -0.043 nan 8.280 nan 0.000 0.492 155 I N 0.297 120.786 120.570 -0.135 0.000 2.361 155 I HA -0.267 3.902 4.170 -0.000 0.000 0.251 155 I C 2.260 178.159 176.117 -0.363 0.000 1.133 155 I CA 1.208 62.336 61.300 -0.286 0.000 1.413 155 I CB -0.611 37.309 38.000 -0.133 0.000 1.073 155 I HN 0.374 nan 8.210 nan 0.000 0.424 156 I N 0.003 120.368 120.570 -0.342 0.000 2.286 156 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 156 I C 2.515 178.539 176.117 -0.155 0.000 1.115 156 I CA 1.224 62.288 61.300 -0.393 0.000 1.392 156 I CB -0.613 37.164 38.000 -0.373 0.000 1.065 156 I HN 0.269 nan 8.210 nan 0.000 0.418 157 A N 1.282 124.014 122.820 -0.146 0.000 1.873 157 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 157 A C 2.234 179.732 177.584 -0.143 0.000 1.186 157 A CA 1.121 53.100 52.037 -0.097 0.000 0.616 157 A CB -0.542 18.419 19.000 -0.065 0.000 0.823 157 A HN 0.244 nan 8.150 nan 0.000 0.442 158 I N 0.234 120.652 120.570 -0.254 0.000 2.118 158 I HA -0.274 3.896 4.170 -0.000 0.000 0.241 158 I C 2.459 178.446 176.117 -0.217 0.000 1.070 158 I CA 1.619 62.770 61.300 -0.249 0.000 1.327 158 I CB -1.191 36.604 38.000 -0.341 0.000 1.034 158 I HN 0.313 nan 8.210 nan 0.000 0.405 159 I N 0.507 120.904 120.570 -0.288 0.000 2.286 159 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 159 I C 2.417 178.411 176.117 -0.204 0.000 1.115 159 I CA 1.206 62.292 61.300 -0.357 0.000 1.392 159 I CB -0.328 37.345 38.000 -0.545 0.000 1.065 159 I HN 0.281 nan 8.210 nan 0.000 0.418 160 E N 0.682 120.821 120.200 -0.101 0.000 2.110 160 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 160 E C 2.364 178.928 176.600 -0.060 0.000 0.988 160 E CA 1.576 57.938 56.400 -0.063 0.000 0.804 160 E CB -0.075 29.615 29.700 -0.017 0.000 0.745 160 E HN 0.622 nan 8.360 nan 0.000 0.458 161 E N 0.842 121.003 120.200 -0.066 0.000 2.216 161 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 161 E C 0.851 177.427 176.600 -0.041 0.000 0.988 161 E CA 0.814 57.187 56.400 -0.044 0.000 0.834 161 E CB -0.154 29.521 29.700 -0.041 0.000 0.772 161 E HN 0.260 nan 8.360 nan 0.000 0.479 162 Q N -0.366 119.392 119.800 -0.070 0.000 3.230 162 Q HA 0.166 4.505 4.340 -0.000 0.000 0.303 162 Q C -2.230 173.720 176.000 -0.085 0.000 0.884 162 Q CA -1.392 54.377 55.803 -0.057 0.000 0.859 162 Q CB 2.018 30.728 28.738 -0.047 0.000 1.432 162 Q HN 0.294 nan 8.270 nan 0.000 0.403 163 P HA -0.115 nan 4.420 nan 0.000 0.239 163 P C 0.263 177.668 177.300 0.176 0.000 1.184 163 P CA 0.788 63.937 63.100 0.082 0.000 0.760 163 P CB 0.410 32.167 31.700 0.095 0.000 0.884 164 K N -0.323 120.077 120.400 -0.000 0.000 2.478 164 K HA 0.144 4.464 4.320 -0.000 0.000 0.205 164 K C 0.390 176.789 176.600 -0.336 0.000 1.033 164 K CA -0.311 55.891 56.287 -0.142 0.000 1.091 164 K CB 0.072 32.599 32.500 0.045 0.000 0.844 164 K HN 0.084 nan 8.250 nan 0.000 0.507 165 N N 0.770 119.323 118.700 -0.244 0.000 2.419 165 N HA 0.047 4.787 4.740 -0.000 0.000 0.264 165 N C 0.592 176.017 175.510 -0.141 0.000 1.031 165 N CA 0.017 52.992 53.050 -0.126 0.000 0.951 165 N CB 0.529 38.984 38.487 -0.055 0.000 1.101 165 N HN -0.051 nan 8.380 nan 0.000 0.488 166 Y N 2.718 123.009 120.300 -0.014 0.000 2.128 166 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 166 Y C 2.093 178.029 175.900 0.060 0.000 1.154 166 Y CA 1.566 59.721 58.100 0.091 0.000 1.149 166 Y CB 0.055 38.589 38.460 0.123 0.000 0.976 166 Y HN 0.572 nan 8.280 nan 0.000 0.505 167 Q N -0.293 119.597 119.800 0.150 0.000 2.135 167 Q HA -0.165 4.175 4.340 -0.000 0.000 0.204 167 Q C 2.520 178.280 176.000 -0.400 0.000 0.981 167 Q CA 2.038 57.811 55.803 -0.049 0.000 0.856 167 Q CB -0.962 27.768 28.738 -0.013 0.000 0.902 167 Q HN 0.574 nan 8.270 nan 0.000 0.425 168 V N -3.568 116.063 119.914 -0.471 0.000 2.453 168 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 168 V C 1.589 177.406 176.094 -0.461 0.000 1.048 168 V CA 1.284 63.161 62.300 -0.705 0.000 1.049 168 V CB -0.961 30.501 31.823 -0.601 0.000 0.672 168 V HN 0.358 nan 8.190 nan 0.000 0.457 169 W N 0.248 121.392 121.300 -0.259 0.000 2.436 169 W HA 0.039 4.699 4.660 -0.000 0.000 0.284 169 W C 2.629 179.061 176.519 -0.146 0.000 1.225 169 W CA 1.378 58.602 57.345 -0.201 0.000 1.271 169 W CB -0.396 28.997 29.460 -0.112 0.000 1.114 169 W HN 0.463 nan 8.180 nan 0.000 0.559 170 H N -1.500 117.594 119.070 0.040 0.000 2.326 170 H HA -0.208 4.348 4.556 -0.000 0.000 0.301 170 H C 2.118 177.370 175.328 -0.127 0.000 1.081 170 H CA 2.472 58.502 56.048 -0.029 0.000 1.334 170 H CB -0.560 29.201 29.762 -0.001 0.000 1.385 170 H HN 0.134 nan 8.280 nan 0.000 0.504 171 H N 0.359 119.206 119.070 -0.372 0.000 2.319 171 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 171 H C 2.610 177.682 175.328 -0.426 0.000 1.092 171 H CA 2.124 57.902 56.048 -0.450 0.000 1.302 171 H CB -0.115 29.296 29.762 -0.585 0.000 1.373 171 H HN 0.263 nan 8.280 nan 0.000 0.497 172 R N 0.048 120.334 120.500 -0.356 0.000 2.081 172 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 172 R C 2.493 178.639 176.300 -0.257 0.000 1.131 172 R CA 1.649 57.540 56.100 -0.350 0.000 0.960 172 R CB -0.136 29.931 30.300 -0.388 0.000 0.856 172 R HN 0.283 nan 8.270 nan 0.000 0.436 173 R N 0.058 120.419 120.500 -0.230 0.000 2.081 173 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 173 R C 1.998 178.018 176.300 -0.467 0.000 1.131 173 R CA 1.760 57.645 56.100 -0.359 0.000 0.960 173 R CB -0.449 29.525 30.300 -0.544 0.000 0.856 173 R HN 0.104 nan 8.270 nan 0.000 0.436 174 V N 1.020 120.567 119.914 -0.610 0.000 2.343 174 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 174 V C 2.348 177.931 176.094 -0.851 0.000 1.051 174 V CA 1.868 63.723 62.300 -0.741 0.000 1.036 174 V CB -0.463 30.806 31.823 -0.922 0.000 0.654 174 V HN 0.335 nan 8.190 nan 0.000 0.451 175 L N -0.491 120.294 121.223 -0.730 0.000 2.017 175 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 175 L C 2.494 179.309 176.870 -0.093 0.000 1.073 175 L CA 1.177 55.742 54.840 -0.458 0.000 0.745 175 L CB -0.669 41.173 42.059 -0.362 0.000 0.894 175 L HN 0.195 nan 8.230 nan 0.000 0.432 176 V N -0.072 119.832 119.914 -0.017 0.000 2.407 176 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 176 V C 2.347 178.655 176.094 0.356 0.000 1.055 176 V CA 1.756 64.165 62.300 0.181 0.000 1.049 176 V CB -0.498 31.528 31.823 0.338 0.000 0.662 176 V HN 0.466 nan 8.190 nan 0.000 0.455 177 E N -1.045 119.366 120.200 0.353 0.000 2.047 177 E HA -0.221 4.129 4.350 -0.000 0.000 0.191 177 E C 2.124 178.975 176.600 0.418 0.000 0.987 177 E CA 1.586 58.242 56.400 0.427 0.000 0.799 177 E CB -0.202 29.680 29.700 0.303 0.000 0.752 177 E HN 0.634 nan 8.360 nan 0.000 0.449 178 W N 0.991 122.364 121.300 0.122 0.000 2.333 178 W HA -0.131 4.529 4.660 -0.000 0.000 0.316 178 W C 2.066 178.633 176.519 0.081 0.000 1.215 178 W CA 0.801 58.192 57.345 0.077 0.000 1.278 178 W CB -1.051 28.429 29.460 0.033 0.000 1.154 178 W HN 0.095 nan 8.180 nan 0.000 0.486 179 L N 0.416 121.835 121.223 0.327 0.000 2.376 179 L HA -0.090 4.250 4.340 -0.000 0.000 0.219 179 L C 1.203 178.185 176.870 0.185 0.000 1.133 179 L CA 0.818 55.776 54.840 0.197 0.000 0.816 179 L CB -0.724 41.412 42.059 0.129 0.000 0.933 179 L HN -0.086 nan 8.230 nan 0.000 0.449 180 K N 0.594 121.158 120.400 0.274 0.000 3.016 180 K HA -0.226 4.094 4.320 -0.000 0.000 0.262 180 K C -0.191 176.559 176.600 0.250 0.000 1.043 180 K CA 0.845 57.354 56.287 0.370 0.000 0.761 180 K CB -1.719 30.935 32.500 0.257 0.000 1.230 180 K HN 0.372 nan 8.250 nan 0.000 0.485 181 D N 0.284 120.714 120.400 0.050 0.000 2.462 181 D HA 0.248 4.888 4.640 -0.000 0.000 0.245 181 D C -1.699 174.397 176.300 -0.340 0.000 1.122 181 D CA -1.983 51.949 54.000 -0.113 0.000 0.864 181 D CB 1.281 42.059 40.800 -0.037 0.000 1.098 181 D HN -0.057 nan 8.370 nan 0.000 0.541 182 P HA 0.040 nan 4.420 nan 0.000 0.275 182 P C 1.040 178.149 177.300 -0.319 0.000 1.310 182 P CA 0.012 62.717 63.100 -0.659 0.000 0.904 182 P CB 0.329 31.286 31.700 -1.239 0.000 1.381 183 S N 1.755 117.323 115.700 -0.221 0.000 2.413 183 S HA -0.270 4.200 4.470 -0.000 0.000 0.237 183 S C 1.766 176.309 174.600 -0.095 0.000 1.044 183 S CA 1.787 59.909 58.200 -0.130 0.000 1.024 183 S CB -1.285 61.862 63.200 -0.088 0.000 0.829 183 S HN 0.480 nan 8.310 nan 0.000 0.475 184 Q N -0.778 118.970 119.800 -0.087 0.000 2.217 184 Q HA 0.337 4.677 4.340 -0.000 0.000 0.217 184 Q C 1.186 177.189 176.000 0.005 0.000 0.844 184 Q CA -0.292 55.484 55.803 -0.044 0.000 0.957 184 Q CB 0.146 28.854 28.738 -0.050 0.000 1.127 184 Q HN 0.279 nan 8.270 nan 0.000 0.503 185 E N 2.090 122.286 120.200 -0.008 0.000 2.017 185 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 185 E C 2.050 178.714 176.600 0.106 0.000 0.997 185 E CA 1.042 57.506 56.400 0.106 0.000 0.804 185 E CB -0.343 29.400 29.700 0.070 0.000 0.757 185 E HN 0.378 nan 8.360 nan 0.000 0.448 186 L N 0.815 122.023 121.223 -0.026 0.000 2.081 186 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 186 L C 2.646 179.442 176.870 -0.124 0.000 1.080 186 L CA 1.642 56.414 54.840 -0.112 0.000 0.754 186 L CB -0.461 41.494 42.059 -0.173 0.000 0.893 186 L HN 0.238 nan 8.230 nan 0.000 0.433 187 E N 0.032 120.201 120.200 -0.052 0.000 2.072 187 E HA -0.249 4.101 4.350 -0.000 0.000 0.190 187 E C 2.169 178.779 176.600 0.018 0.000 0.982 187 E CA 1.003 57.382 56.400 -0.034 0.000 0.803 187 E CB -0.106 29.591 29.700 -0.004 0.000 0.755 187 E HN 0.355 nan 8.360 nan 0.000 0.453 188 F N 1.614 121.525 119.950 -0.064 0.000 2.069 188 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 188 F C 1.922 177.700 175.800 -0.035 0.000 1.113 188 F CA 1.618 59.587 58.000 -0.053 0.000 1.214 188 F CB -0.352 38.616 39.000 -0.053 0.000 0.978 188 F HN 0.004 nan 8.300 nan 0.000 0.474 189 I N 0.485 120.956 120.570 -0.165 0.000 2.208 189 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 189 I C 2.693 178.628 176.117 -0.305 0.000 1.097 189 I CA 1.232 62.374 61.300 -0.264 0.000 1.363 189 I CB -1.024 36.925 38.000 -0.087 0.000 1.051 189 I HN 0.284 nan 8.210 nan 0.000 0.413 190 A N 0.462 123.139 122.820 -0.238 0.000 1.940 190 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 190 A C 1.952 179.470 177.584 -0.110 0.000 1.176 190 A CA 2.023 53.973 52.037 -0.144 0.000 0.631 190 A CB -0.511 18.415 19.000 -0.123 0.000 0.814 190 A HN 0.372 nan 8.150 nan 0.000 0.446 191 D N 0.040 120.343 120.400 -0.162 0.000 2.103 191 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 191 D C 1.947 178.134 176.300 -0.187 0.000 0.978 191 D CA 0.942 54.856 54.000 -0.143 0.000 0.829 191 D CB -0.281 40.441 40.800 -0.131 0.000 0.981 191 D HN 0.321 nan 8.370 nan 0.000 0.464 192 I N 1.159 121.532 120.570 -0.327 0.000 2.208 192 I HA -0.194 3.976 4.170 -0.000 0.000 0.245 192 I C 2.352 178.377 176.117 -0.153 0.000 1.097 192 I CA 0.742 61.886 61.300 -0.261 0.000 1.363 192 I CB -0.876 36.934 38.000 -0.317 0.000 1.051 192 I HN 0.054 nan 8.210 nan 0.000 0.413 193 L N 0.171 121.281 121.223 -0.188 0.000 2.633 193 L HA -0.142 4.198 4.340 -0.000 0.000 0.235 193 L C 1.814 178.654 176.870 -0.050 0.000 1.163 193 L CA 0.663 55.411 54.840 -0.152 0.000 0.859 193 L CB -0.719 41.190 42.059 -0.250 0.000 0.973 193 L HN 0.377 nan 8.230 nan 0.000 0.451 194 N N -0.327 118.343 118.700 -0.050 0.000 2.395 194 N HA -0.121 4.619 4.740 -0.000 0.000 0.175 194 N C 1.538 177.043 175.510 -0.007 0.000 1.029 194 N CA 0.288 53.329 53.050 -0.016 0.000 0.897 194 N CB 0.306 38.782 38.487 -0.019 0.000 0.991 194 N HN 0.499 nan 8.380 nan 0.000 0.441 195 Q N -0.499 119.290 119.800 -0.017 0.000 2.360 195 Q HA 0.105 4.445 4.340 -0.000 0.000 0.202 195 Q C -0.804 175.207 176.000 0.017 0.000 0.915 195 Q CA 0.449 56.251 55.803 -0.001 0.000 0.943 195 Q CB 0.592 29.324 28.738 -0.010 0.000 1.064 195 Q HN -0.031 nan 8.270 nan 0.000 0.511 196 D N -0.364 120.049 120.400 0.022 0.000 2.229 196 D HA 0.153 4.793 4.640 -0.000 0.000 0.209 196 D C -0.492 175.850 176.300 0.069 0.000 1.295 196 D CA 0.021 54.053 54.000 0.052 0.000 0.913 196 D CB 0.679 41.516 40.800 0.062 0.000 1.581 196 D HN 0.061 nan 8.370 nan 0.000 0.502 197 A N 3.221 126.104 122.820 0.104 0.000 2.248 197 A HA -0.012 4.308 4.320 -0.000 0.000 0.210 197 A C 1.355 179.172 177.584 0.388 0.000 1.174 197 A CA 0.771 52.921 52.037 0.188 0.000 0.750 197 A CB 0.062 19.163 19.000 0.168 0.000 0.780 197 A HN 0.393 nan 8.150 nan 0.000 0.478 198 K N -0.231 120.344 120.400 0.292 0.000 2.447 198 K HA 0.081 4.401 4.320 -0.000 0.000 0.205 198 K C 0.039 176.825 176.600 0.310 0.000 1.059 198 K CA -0.417 56.070 56.287 0.333 0.000 1.065 198 K CB 0.276 32.885 32.500 0.182 0.000 0.885 198 K HN 0.282 nan 8.250 nan 0.000 0.545 199 N N 1.517 120.349 118.700 0.221 0.000 2.394 199 N HA -0.136 4.604 4.740 -0.000 0.000 0.277 199 N C 0.505 176.105 175.510 0.149 0.000 1.346 199 N CA 0.521 53.656 53.050 0.143 0.000 0.910 199 N CB 0.191 38.712 38.487 0.056 0.000 1.201 199 N HN 0.193 nan 8.380 nan 0.000 0.488 200 Y N 4.594 124.883 120.300 -0.017 0.000 2.207 200 Y HA -0.246 4.304 4.550 -0.000 0.000 0.287 200 Y C 2.083 177.810 175.900 -0.289 0.000 1.156 200 Y CA 1.691 59.726 58.100 -0.109 0.000 1.182 200 Y CB 0.045 38.368 38.460 -0.228 0.000 0.979 200 Y HN 0.713 nan 8.280 nan 0.000 0.521 201 H N -1.194 117.743 119.070 -0.222 0.000 2.352 201 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 201 H C 2.320 176.972 175.328 -1.127 0.000 1.097 201 H CA 1.264 56.864 56.048 -0.745 0.000 1.311 201 H CB -0.625 28.453 29.762 -1.141 0.000 1.377 201 H HN 0.495 nan 8.280 nan 0.000 0.504 202 A N 0.850 123.198 122.820 -0.787 0.000 1.858 202 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 202 A C 2.305 179.605 177.584 -0.474 0.000 1.190 202 A CA 1.278 52.874 52.037 -0.736 0.000 0.617 202 A CB -1.219 17.509 19.000 -0.454 0.000 0.827 202 A HN 0.437 nan 8.150 nan 0.000 0.443 203 W N -0.278 120.847 121.300 -0.293 0.000 2.374 203 W HA -0.138 4.522 4.660 -0.000 0.000 0.288 203 W C 2.643 178.979 176.519 -0.305 0.000 1.218 203 W CA 1.438 58.621 57.345 -0.270 0.000 1.245 203 W CB -0.127 29.133 29.460 -0.333 0.000 1.126 203 W HN 0.547 nan 8.180 nan 0.000 0.545 204 Q N -0.428 119.286 119.800 -0.144 0.000 2.046 204 Q HA -0.286 4.054 4.340 -0.000 0.000 0.200 204 Q C 2.099 178.096 176.000 -0.004 0.000 0.975 204 Q CA 2.055 57.790 55.803 -0.115 0.000 0.836 204 Q CB -0.435 28.246 28.738 -0.094 0.000 0.896 204 Q HN 0.390 nan 8.270 nan 0.000 0.428 205 H N 0.022 119.013 119.070 -0.131 0.000 2.387 205 H HA -0.053 4.502 4.556 -0.000 0.000 0.299 205 H C 2.097 177.527 175.328 0.170 0.000 1.090 205 H CA 1.955 58.041 56.048 0.065 0.000 1.332 205 H CB 0.108 29.902 29.762 0.054 0.000 1.386 205 H HN 0.154 nan 8.280 nan 0.000 0.516 206 R N 0.074 120.612 120.500 0.064 0.000 2.081 206 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 206 R C 2.280 178.574 176.300 -0.010 0.000 1.131 206 R CA 1.894 58.000 56.100 0.010 0.000 0.960 206 R CB -0.029 30.242 30.300 -0.049 0.000 0.856 206 R HN 0.509 nan 8.270 nan 0.000 0.436 207 Q N -1.084 118.684 119.800 -0.054 0.000 2.167 207 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 207 Q C 1.648 177.664 176.000 0.026 0.000 0.970 207 Q CA 1.542 57.238 55.803 -0.178 0.000 0.855 207 Q CB -0.172 28.197 28.738 -0.615 0.000 0.911 207 Q HN 0.479 nan 8.270 nan 0.000 0.438 208 W N 0.568 121.805 121.300 -0.105 0.000 2.379 208 W HA -0.185 4.475 4.660 -0.000 0.000 0.307 208 W C 1.791 178.287 176.519 -0.038 0.000 1.200 208 W CA 1.206 58.517 57.345 -0.057 0.000 1.297 208 W CB -0.422 28.980 29.460 -0.096 0.000 1.140 208 W HN -0.196 nan 8.180 nan 0.000 0.507 209 V N 1.621 121.384 119.914 -0.252 0.000 2.255 209 V HA -0.356 3.764 4.120 -0.000 0.000 0.247 209 V C 2.347 178.251 176.094 -0.317 0.000 1.051 209 V CA 2.359 64.410 62.300 -0.415 0.000 1.018 209 V CB -1.070 30.631 31.823 -0.204 0.000 0.641 209 V HN 0.238 nan 8.190 nan 0.000 0.445 210 I N -0.423 119.976 120.570 -0.285 0.000 2.151 210 I HA -0.369 3.801 4.170 -0.000 0.000 0.243 210 I C 2.653 178.353 176.117 -0.695 0.000 1.080 210 I CA 2.155 63.166 61.300 -0.482 0.000 1.339 210 I CB -0.334 37.404 38.000 -0.437 0.000 1.039 210 I HN 0.386 nan 8.210 nan 0.000 0.409 211 Q N 0.778 120.328 119.800 -0.417 0.000 2.046 211 Q HA -0.262 4.078 4.340 -0.000 0.000 0.200 211 Q C 2.066 177.930 176.000 -0.227 0.000 0.975 211 Q CA 1.703 57.390 55.803 -0.193 0.000 0.836 211 Q CB -0.023 28.789 28.738 0.123 0.000 0.896 211 Q HN 0.269 nan 8.270 nan 0.000 0.428 212 E N -0.524 119.410 120.200 -0.444 0.000 2.118 212 E HA -0.152 4.197 4.350 -0.000 0.000 0.195 212 E C 0.314 176.476 176.600 -0.729 0.000 0.992 212 E CA 1.295 57.301 56.400 -0.657 0.000 0.804 212 E CB -0.039 28.951 29.700 -1.183 0.000 0.741 212 E HN 0.440 nan 8.360 nan 0.000 0.458 213 F N 0.289 120.010 119.950 -0.383 0.000 2.708 213 F HA 0.293 4.820 4.527 -0.000 0.000 0.300 213 F C -0.082 175.592 175.800 -0.211 0.000 1.118 213 F CA -0.080 57.768 58.000 -0.254 0.000 1.307 213 F CB -0.235 38.612 39.000 -0.256 0.000 0.986 213 F HN -0.112 nan 8.300 nan 0.000 0.522 214 R N 0.577 121.006 120.500 -0.118 0.000 2.965 214 R HA -0.228 4.112 4.340 -0.000 0.000 0.245 214 R C -1.625 174.569 176.300 -0.177 0.000 0.861 214 R CA 0.593 56.637 56.100 -0.094 0.000 0.614 214 R CB -2.516 27.874 30.300 0.151 0.000 1.229 214 R HN 0.532 nan 8.270 nan 0.000 0.503 215 L N 1.576 122.527 121.223 -0.454 0.000 2.959 215 L HA 0.303 4.643 4.340 -0.000 0.000 0.236 215 L C 0.542 177.223 176.870 -0.315 0.000 1.296 215 L CA -0.714 53.957 54.840 -0.281 0.000 1.047 215 L CB -0.154 41.768 42.059 -0.229 0.000 1.395 215 L HN 0.438 nan 8.230 nan 0.000 0.492 216 W N -0.467 120.815 121.300 -0.029 0.000 2.523 216 W HA -0.037 4.622 4.660 -0.000 0.000 0.278 216 W C 1.885 178.384 176.519 -0.033 0.000 1.236 216 W CA -0.055 57.264 57.345 -0.044 0.000 1.306 216 W CB -0.149 29.257 29.460 -0.090 0.000 1.101 216 W HN 0.324 nan 8.180 nan 0.000 0.577 217 D N 0.995 121.501 120.400 0.177 0.000 2.565 217 D HA -0.276 4.364 4.640 -0.000 0.000 0.189 217 D C 1.019 177.359 176.300 0.066 0.000 1.052 217 D CA 2.047 56.103 54.000 0.093 0.000 0.889 217 D CB -0.727 40.104 40.800 0.052 0.000 0.911 217 D HN 0.294 nan 8.370 nan 0.000 0.464 218 N N -0.672 118.061 118.700 0.055 0.000 2.184 218 N HA 0.006 4.745 4.740 -0.000 0.000 0.206 218 N C 1.194 176.758 175.510 0.090 0.000 1.151 218 N CA -0.002 53.079 53.050 0.053 0.000 0.878 218 N CB 0.599 39.101 38.487 0.026 0.000 1.014 218 N HN 0.046 nan 8.380 nan 0.000 0.512 219 E N 0.889 121.159 120.200 0.115 0.000 2.051 219 E HA -0.053 4.297 4.350 -0.000 0.000 0.192 219 E C 1.565 178.278 176.600 0.189 0.000 0.991 219 E CA 0.687 57.197 56.400 0.184 0.000 0.799 219 E CB -0.242 29.589 29.700 0.219 0.000 0.748 219 E HN 0.179 nan 8.360 nan 0.000 0.449 220 L N 0.937 122.229 121.223 0.115 0.000 2.187 220 L HA -0.187 4.153 4.340 -0.000 0.000 0.213 220 L C 2.260 179.132 176.870 0.002 0.000 1.100 220 L CA 1.885 56.744 54.840 0.032 0.000 0.765 220 L CB -0.457 41.586 42.059 -0.027 0.000 0.904 220 L HN 0.271 nan 8.230 nan 0.000 0.437 221 Q N -2.263 117.564 119.800 0.045 0.000 2.096 221 Q HA -0.239 4.101 4.340 -0.000 0.000 0.197 221 Q C 2.195 178.241 176.000 0.075 0.000 0.964 221 Q CA 1.337 57.160 55.803 0.034 0.000 0.838 221 Q CB -0.289 28.477 28.738 0.047 0.000 0.906 221 Q HN 0.611 nan 8.270 nan 0.000 0.444 222 Y N 0.568 120.874 120.300 0.009 0.000 2.181 222 Y HA -0.233 4.317 4.550 -0.000 0.000 0.288 222 Y C 1.960 177.878 175.900 0.031 0.000 1.146 222 Y CA 1.437 59.553 58.100 0.027 0.000 1.164 222 Y CB -0.426 38.065 38.460 0.052 0.000 0.982 222 Y HN -0.070 nan 8.280 nan 0.000 0.515 223 V N 0.563 120.483 119.914 0.010 0.000 2.255 223 V HA -0.331 3.789 4.120 -0.000 0.000 0.247 223 V C 2.127 178.101 176.094 -0.200 0.000 1.051 223 V CA 2.330 64.558 62.300 -0.119 0.000 1.018 223 V CB -0.741 31.037 31.823 -0.075 0.000 0.641 223 V HN 0.345 nan 8.190 nan 0.000 0.445 224 D N -0.698 119.611 120.400 -0.153 0.000 2.158 224 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 224 D C 2.193 178.434 176.300 -0.099 0.000 0.995 224 D CA 1.550 55.477 54.000 -0.121 0.000 0.846 224 D CB -0.233 40.507 40.800 -0.101 0.000 0.941 224 D HN 0.576 nan 8.370 nan 0.000 0.456 225 Q N 0.065 119.794 119.800 -0.118 0.000 2.079 225 Q HA -0.091 4.248 4.340 -0.000 0.000 0.200 225 Q C 2.299 178.205 176.000 -0.156 0.000 0.974 225 Q CA 0.716 56.452 55.803 -0.113 0.000 0.840 225 Q CB -0.089 28.591 28.738 -0.097 0.000 0.898 225 Q HN 0.303 nan 8.270 nan 0.000 0.430 226 L N 0.543 121.611 121.223 -0.260 0.000 2.156 226 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 226 L C 2.409 179.187 176.870 -0.153 0.000 1.095 226 L CA 0.548 55.255 54.840 -0.222 0.000 0.770 226 L CB -0.249 41.642 42.059 -0.281 0.000 0.914 226 L HN 0.309 nan 8.230 nan 0.000 0.439 227 L N -0.581 120.526 121.223 -0.193 0.000 2.362 227 L HA -0.182 4.158 4.340 -0.000 0.000 0.219 227 L C 2.639 179.453 176.870 -0.094 0.000 1.134 227 L CA 0.727 55.449 54.840 -0.196 0.000 0.807 227 L CB -0.328 41.532 42.059 -0.332 0.000 0.927 227 L HN 0.093 nan 8.230 nan 0.000 0.447 228 K N -0.675 119.682 120.400 -0.072 0.000 2.186 228 K HA -0.036 4.284 4.320 -0.000 0.000 0.202 228 K C 1.766 178.352 176.600 -0.023 0.000 1.052 228 K CA 0.644 56.910 56.287 -0.036 0.000 0.965 228 K CB -0.069 32.415 32.500 -0.027 0.000 0.746 228 K HN 0.479 nan 8.250 nan 0.000 0.457 229 E N 0.170 120.350 120.200 -0.033 0.000 2.208 229 E HA -0.083 4.267 4.350 -0.000 0.000 0.193 229 E C -0.016 176.586 176.600 0.005 0.000 0.988 229 E CA 1.020 57.412 56.400 -0.014 0.000 0.828 229 E CB 0.234 29.921 29.700 -0.022 0.000 0.763 229 E HN 0.260 nan 8.360 nan 0.000 0.478 230 D N -0.688 119.715 120.400 0.005 0.000 2.349 230 D HA -0.053 4.587 4.640 -0.000 0.000 0.224 230 D C -0.014 176.317 176.300 0.052 0.000 1.323 230 D CA -0.162 53.859 54.000 0.034 0.000 0.917 230 D CB 0.649 41.475 40.800 0.044 0.000 1.524 230 D HN -0.116 nan 8.370 nan 0.000 0.505 231 V N 4.254 124.213 119.914 0.076 0.000 3.026 231 V HA -0.025 4.095 4.120 -0.000 0.000 0.265 231 V C 1.623 177.892 176.094 0.292 0.000 1.121 231 V CA 1.565 63.963 62.300 0.162 0.000 1.142 231 V CB -0.351 31.559 31.823 0.146 0.000 0.730 231 V HN 0.456 nan 8.190 nan 0.000 0.503 232 R N 0.296 120.902 120.500 0.177 0.000 2.317 232 R HA 0.128 4.468 4.340 -0.000 0.000 0.208 232 R C 0.714 177.103 176.300 0.147 0.000 0.914 232 R CA -0.164 56.025 56.100 0.149 0.000 1.060 232 R CB -0.126 30.234 30.300 0.100 0.000 1.015 232 R HN 0.393 nan 8.270 nan 0.000 0.498 233 N N 1.637 120.432 118.700 0.158 0.000 2.402 233 N HA -0.065 4.675 4.740 -0.000 0.000 0.259 233 N C 0.428 176.024 175.510 0.143 0.000 1.167 233 N CA 0.258 53.373 53.050 0.109 0.000 0.949 233 N CB 0.623 39.148 38.487 0.063 0.000 1.212 233 N HN 0.037 nan 8.380 nan 0.000 0.493 234 N N 1.890 120.644 118.700 0.091 0.000 2.205 234 N HA -0.117 4.623 4.740 -0.000 0.000 0.186 234 N C 1.113 176.592 175.510 -0.051 0.000 1.015 234 N CA 1.347 54.436 53.050 0.066 0.000 0.862 234 N CB 0.243 38.730 38.487 0.001 0.000 0.986 234 N HN 0.387 nan 8.380 nan 0.000 0.429 235 S N -0.990 114.582 115.700 -0.212 0.000 2.382 235 S HA -0.074 4.396 4.470 -0.000 0.000 0.228 235 S C 1.981 176.080 174.600 -0.836 0.000 1.027 235 S CA 0.971 58.803 58.200 -0.613 0.000 0.991 235 S CB -0.237 62.441 63.200 -0.870 0.000 0.823 235 S HN 0.178 nan 8.310 nan 0.000 0.469 236 V N -0.088 119.492 119.914 -0.557 0.000 2.379 236 V HA -0.129 3.991 4.120 -0.000 0.000 0.245 236 V C 1.869 177.745 176.094 -0.363 0.000 1.044 236 V CA 1.276 63.278 62.300 -0.497 0.000 1.036 236 V CB -0.783 30.854 31.823 -0.310 0.000 0.664 236 V HN 0.566 nan 8.190 nan 0.000 0.453 237 W N 0.633 121.783 121.300 -0.250 0.000 2.363 237 W HA -0.178 4.481 4.660 -0.000 0.000 0.296 237 W C 2.499 178.934 176.519 -0.140 0.000 1.212 237 W CA 1.804 59.011 57.345 -0.230 0.000 1.260 237 W CB -0.501 28.844 29.460 -0.192 0.000 1.131 237 W HN 0.324 nan 8.180 nan 0.000 0.530 238 N N 0.054 118.784 118.700 0.049 0.000 2.142 238 N HA -0.240 4.500 4.740 -0.000 0.000 0.186 238 N C 1.753 177.316 175.510 0.088 0.000 1.023 238 N CA 1.639 54.720 53.050 0.052 0.000 0.852 238 N CB -0.349 38.078 38.487 -0.100 0.000 0.998 238 N HN 0.007 nan 8.380 nan 0.000 0.424 239 Q N 0.824 120.564 119.800 -0.100 0.000 2.124 239 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 239 Q C 2.095 178.234 176.000 0.231 0.000 0.977 239 Q CA 1.413 57.253 55.803 0.061 0.000 0.850 239 Q CB -0.235 28.453 28.738 -0.083 0.000 0.901 239 Q HN 0.315 nan 8.270 nan 0.000 0.429 240 R N -0.946 119.599 120.500 0.075 0.000 2.080 240 R HA -0.208 4.132 4.340 -0.000 0.000 0.236 240 R C 2.361 178.829 176.300 0.281 0.000 1.137 240 R CA 1.702 57.840 56.100 0.063 0.000 0.943 240 R CB -0.568 29.608 30.300 -0.207 0.000 0.846 240 R HN 0.524 nan 8.270 nan 0.000 0.431 241 H N -0.157 119.131 119.070 0.362 0.000 2.387 241 H HA -0.189 4.367 4.556 -0.000 0.000 0.299 241 H C 1.873 177.442 175.328 0.402 0.000 1.090 241 H CA 1.900 58.266 56.048 0.531 0.000 1.332 241 H CB -0.319 29.755 29.762 0.519 0.000 1.386 241 H HN 0.227 nan 8.280 nan 0.000 0.516 242 F N 1.226 121.400 119.950 0.373 0.000 2.069 242 F HA -0.219 4.308 4.527 -0.000 0.000 0.298 242 F C 2.408 178.362 175.800 0.257 0.000 1.113 242 F CA 1.677 59.866 58.000 0.315 0.000 1.214 242 F CB -0.917 38.252 39.000 0.281 0.000 0.978 242 F HN -0.030 nan 8.300 nan 0.000 0.474 243 V N 1.241 121.242 119.914 0.144 0.000 2.233 243 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 243 V C 2.555 178.514 176.094 -0.226 0.000 1.050 243 V CA 2.357 64.656 62.300 -0.002 0.000 1.010 243 V CB -0.749 31.169 31.823 0.159 0.000 0.637 243 V HN 0.410 nan 8.190 nan 0.000 0.444 244 I N 1.217 121.689 120.570 -0.164 0.000 2.118 244 I HA -0.271 3.899 4.170 -0.000 0.000 0.241 244 I C 2.615 178.468 176.117 -0.440 0.000 1.070 244 I CA 2.128 63.219 61.300 -0.348 0.000 1.327 244 I CB -0.657 37.078 38.000 -0.442 0.000 1.034 244 I HN 0.506 nan 8.210 nan 0.000 0.405 245 S N 0.247 115.762 115.700 -0.309 0.000 2.507 245 S HA -0.082 4.388 4.470 -0.000 0.000 0.235 245 S C 1.405 175.826 174.600 -0.297 0.000 0.988 245 S CA 0.845 58.914 58.200 -0.218 0.000 0.944 245 S CB -0.396 62.751 63.200 -0.087 0.000 0.762 245 S HN 0.442 nan 8.310 nan 0.000 0.526 246 N N 1.149 119.544 118.700 -0.510 0.000 2.230 246 N HA 0.146 4.885 4.740 -0.000 0.000 0.202 246 N C 0.937 175.863 175.510 -0.974 0.000 1.119 246 N CA 0.993 53.570 53.050 -0.789 0.000 0.851 246 N CB 0.956 38.672 38.487 -1.286 0.000 0.990 246 N HN 0.817 nan 8.380 nan 0.000 0.497 247 T N -3.607 110.538 114.554 -0.681 0.000 2.977 247 T HA -0.012 4.338 4.350 -0.000 0.000 0.152 247 T C 1.838 176.318 174.700 -0.366 0.000 0.867 247 T CA 0.740 62.502 62.100 -0.563 0.000 0.917 247 T CB -0.537 68.037 68.868 -0.491 0.000 2.051 247 T HN -0.019 nan 8.240 nan 0.000 0.350 248 T N -0.029 114.331 114.554 -0.323 0.000 2.867 248 T HA 0.396 4.746 4.350 -0.000 0.000 0.268 248 T C 1.547 176.089 174.700 -0.263 0.000 1.057 248 T CA 1.238 63.182 62.100 -0.261 0.000 1.136 248 T CB -1.412 67.307 68.868 -0.248 0.000 0.874 248 T HN 1.849 nan 8.240 nan 0.000 0.466 249 G N 0.328 108.923 108.800 -0.342 0.000 2.796 249 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.571 249 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.571 249 G C -0.238 174.448 174.900 -0.356 0.000 1.370 249 G CA -0.128 44.812 45.100 -0.267 0.000 0.856 249 G HN 0.386 nan 8.290 nan 0.000 0.538 250 Y N 0.149 120.390 120.300 -0.100 0.000 2.507 250 Y HA 0.352 4.901 4.550 -0.000 0.000 0.254 250 Y C 2.657 178.534 175.900 -0.038 0.000 1.171 250 Y CA 0.853 58.910 58.100 -0.073 0.000 1.238 250 Y CB 0.921 39.334 38.460 -0.079 0.000 1.148 250 Y HN 0.420 nan 8.280 nan 0.000 0.525 251 S N -0.599 115.140 115.700 0.065 0.000 2.428 251 S HA -0.129 4.341 4.470 -0.000 0.000 0.230 251 S C 0.523 175.138 174.600 0.025 0.000 1.014 251 S CA 0.664 58.892 58.200 0.047 0.000 0.957 251 S CB -0.240 62.972 63.200 0.021 0.000 0.784 251 S HN 0.377 nan 8.310 nan 0.000 0.499 252 D N 1.783 122.177 120.400 -0.010 0.000 2.346 252 D HA 0.065 4.705 4.640 -0.000 0.000 0.267 252 D C 1.108 177.413 176.300 0.007 0.000 1.320 252 D CA 0.007 53.996 54.000 -0.017 0.000 0.951 252 D CB 0.283 41.051 40.800 -0.053 0.000 1.079 252 D HN 0.053 nan 8.370 nan 0.000 0.509 253 R N 3.124 123.641 120.500 0.027 0.000 2.185 253 R HA -0.226 4.114 4.340 -0.000 0.000 0.247 253 R C 1.756 178.077 176.300 0.035 0.000 1.159 253 R CA 1.313 57.442 56.100 0.049 0.000 0.988 253 R CB -0.271 30.059 30.300 0.051 0.000 0.871 253 R HN 0.519 nan 8.270 nan 0.000 0.458 254 A N 0.607 123.433 122.820 0.011 0.000 1.898 254 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 254 A C 2.387 179.967 177.584 -0.005 0.000 1.181 254 A CA 1.289 53.326 52.037 0.001 0.000 0.620 254 A CB -0.316 18.676 19.000 -0.013 0.000 0.819 254 A HN 0.109 nan 8.150 nan 0.000 0.442 255 V N -0.275 119.624 119.914 -0.026 0.000 2.323 255 V HA -0.185 3.935 4.120 -0.000 0.000 0.244 255 V C 2.446 178.545 176.094 0.008 0.000 1.041 255 V CA 1.699 63.967 62.300 -0.053 0.000 1.025 255 V CB -0.910 30.827 31.823 -0.142 0.000 0.656 255 V HN 0.547 nan 8.190 nan 0.000 0.451 256 L N 0.891 122.148 121.223 0.056 0.000 2.013 256 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 256 L C 2.479 179.397 176.870 0.081 0.000 1.073 256 L CA 2.645 57.560 54.840 0.125 0.000 0.753 256 L CB -0.790 41.340 42.059 0.119 0.000 0.890 256 L HN 0.511 nan 8.230 nan 0.000 0.432 257 E N -0.121 120.114 120.200 0.058 0.000 2.038 257 E HA -0.292 4.058 4.350 -0.000 0.000 0.195 257 E C 2.466 179.098 176.600 0.054 0.000 1.000 257 E CA 1.870 58.298 56.400 0.047 0.000 0.803 257 E CB -0.438 29.287 29.700 0.042 0.000 0.750 257 E HN 0.469 nan 8.360 nan 0.000 0.448 258 R N 0.014 120.543 120.500 0.048 0.000 2.096 258 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 258 R C 2.073 178.442 176.300 0.114 0.000 1.139 258 R CA 1.845 57.977 56.100 0.054 0.000 0.952 258 R CB -0.179 30.127 30.300 0.009 0.000 0.854 258 R HN 0.198 nan 8.270 nan 0.000 0.436 259 E N 0.071 120.356 120.200 0.141 0.000 2.047 259 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 259 E C 2.131 178.901 176.600 0.284 0.000 0.987 259 E CA 1.203 57.768 56.400 0.276 0.000 0.799 259 E CB -0.313 29.603 29.700 0.360 0.000 0.752 259 E HN 0.210 nan 8.360 nan 0.000 0.449 260 V N 1.439 121.436 119.914 0.138 0.000 2.392 260 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 260 V C 2.529 178.650 176.094 0.045 0.000 1.059 260 V CA 1.862 64.190 62.300 0.047 0.000 1.051 260 V CB -0.455 31.340 31.823 -0.046 0.000 0.658 260 V HN 0.189 nan 8.190 nan 0.000 0.455 261 Q N -0.775 119.068 119.800 0.071 0.000 2.046 261 Q HA -0.214 4.126 4.340 -0.000 0.000 0.200 261 Q C 2.061 178.115 176.000 0.091 0.000 0.975 261 Q CA 1.990 57.824 55.803 0.051 0.000 0.836 261 Q CB -0.621 28.152 28.738 0.057 0.000 0.896 261 Q HN 0.731 nan 8.270 nan 0.000 0.428 262 Y N 0.261 120.584 120.300 0.039 0.000 2.165 262 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 262 Y C 2.054 178.005 175.900 0.085 0.000 1.155 262 Y CA 2.261 60.391 58.100 0.051 0.000 1.164 262 Y CB -0.550 37.950 38.460 0.068 0.000 0.978 262 Y HN 0.131 nan 8.280 nan 0.000 0.513 263 T N 1.166 115.815 114.554 0.159 0.000 2.737 263 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 263 T C 2.059 176.653 174.700 -0.177 0.000 1.038 263 T CA 1.690 63.835 62.100 0.074 0.000 1.144 263 T CB -0.590 68.406 68.868 0.213 0.000 0.866 263 T HN 0.316 nan 8.240 nan 0.000 0.434 264 L N 0.935 122.044 121.223 -0.190 0.000 2.127 264 L HA -0.116 4.223 4.340 -0.000 0.000 0.211 264 L C 2.829 179.560 176.870 -0.232 0.000 1.089 264 L CA 1.047 55.723 54.840 -0.273 0.000 0.757 264 L CB -0.503 41.427 42.059 -0.215 0.000 0.899 264 L HN 0.188 nan 8.230 nan 0.000 0.434 265 E N -0.401 119.691 120.200 -0.181 0.000 2.072 265 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 265 E C 2.259 178.755 176.600 -0.173 0.000 0.985 265 E CA 1.076 57.380 56.400 -0.160 0.000 0.801 265 E CB -0.164 29.456 29.700 -0.134 0.000 0.750 265 E HN 0.407 nan 8.360 nan 0.000 0.452 266 M N 0.181 119.643 119.600 -0.229 0.000 2.175 266 M HA -0.017 4.463 4.480 -0.000 0.000 0.264 266 M C 2.461 178.693 176.300 -0.113 0.000 1.063 266 M CA 0.879 56.087 55.300 -0.155 0.000 1.119 266 M CB -0.788 31.758 32.600 -0.089 0.000 1.377 266 M HN 0.066 nan 8.290 nan 0.000 0.415 267 I N 0.794 121.234 120.570 -0.217 0.000 2.226 267 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 267 I C 2.895 178.973 176.117 -0.064 0.000 1.100 267 I CA 1.845 62.999 61.300 -0.242 0.000 1.374 267 I CB -0.723 36.940 38.000 -0.562 0.000 1.057 267 I HN 0.344 nan 8.210 nan 0.000 0.413 268 K N 0.613 120.942 120.400 -0.118 0.000 2.209 268 K HA -0.140 4.180 4.320 -0.000 0.000 0.204 268 K C 1.811 178.495 176.600 0.141 0.000 1.048 268 K CA 1.293 57.547 56.287 -0.055 0.000 0.940 268 K CB -0.926 31.465 32.500 -0.181 0.000 0.729 268 K HN 0.164 nan 8.250 nan 0.000 0.451 269 L N -0.536 120.721 121.223 0.056 0.000 2.109 269 L HA 0.098 4.438 4.340 -0.000 0.000 0.207 269 L C 0.508 177.436 176.870 0.096 0.000 1.086 269 L CA 1.031 55.912 54.840 0.068 0.000 0.760 269 L CB 0.584 42.657 42.059 0.023 0.000 0.910 269 L HN 0.151 nan 8.230 nan 0.000 0.437 270 V N 0.726 120.704 119.914 0.106 0.000 2.558 270 V HA 0.199 4.319 4.120 -0.000 0.000 0.261 270 V C -1.597 174.612 176.094 0.191 0.000 0.958 270 V CA -0.763 61.620 62.300 0.138 0.000 0.852 270 V CB 1.334 33.227 31.823 0.116 0.000 1.067 270 V HN 0.027 nan 8.190 nan 0.000 0.468 271 P HA -0.179 nan 4.420 nan 0.000 0.218 271 P C 0.509 178.113 177.300 0.507 0.000 1.146 271 P CA 1.249 64.584 63.100 0.392 0.000 0.813 271 P CB 0.286 32.219 31.700 0.388 0.000 0.778 272 H N 0.420 119.678 119.070 0.313 0.000 2.788 272 H HA 0.384 4.940 4.556 -0.000 0.000 0.254 272 H C -0.522 175.012 175.328 0.343 0.000 1.541 272 H CA -0.499 55.775 56.048 0.377 0.000 1.295 272 H CB -0.953 28.945 29.762 0.227 0.000 1.592 272 H HN -0.120 nan 8.280 nan 0.000 0.545 273 N N 3.154 121.952 118.700 0.163 0.000 2.621 273 N HA -0.000 4.739 4.740 -0.000 0.000 0.271 273 N C 0.530 175.828 175.510 -0.354 0.000 1.181 273 N CA -0.291 52.719 53.050 -0.067 0.000 0.805 273 N CB 0.930 39.403 38.487 -0.024 0.000 1.351 273 N HN 0.685 nan 8.380 nan 0.000 0.539 274 E N 1.220 120.956 120.200 -0.773 0.000 2.097 274 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 274 E C 0.825 177.142 176.600 -0.471 0.000 1.000 274 E CA 1.436 57.260 56.400 -0.960 0.000 0.804 274 E CB 0.374 29.646 29.700 -0.714 0.000 0.740 274 E HN 0.589 nan 8.360 nan 0.000 0.454 275 S N 0.361 115.807 115.700 -0.424 0.000 2.359 275 S HA -0.249 4.221 4.470 -0.000 0.000 0.222 275 S C 2.071 176.125 174.600 -0.910 0.000 1.038 275 S CA 1.300 59.181 58.200 -0.531 0.000 1.051 275 S CB -0.408 62.499 63.200 -0.489 0.000 0.944 275 S HN 0.488 nan 8.310 nan 0.000 0.433 276 A N 0.488 122.620 122.820 -1.147 0.000 1.883 276 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 276 A C 1.894 179.044 177.584 -0.723 0.000 1.186 276 A CA 1.610 52.819 52.037 -1.379 0.000 0.624 276 A CB -1.145 17.307 19.000 -0.913 0.000 0.822 276 A HN 0.683 nan 8.150 nan 0.000 0.444 277 W N 0.404 121.452 121.300 -0.419 0.000 2.388 277 W HA -0.096 4.564 4.660 -0.000 0.000 0.294 277 W C 2.203 178.670 176.519 -0.087 0.000 1.212 277 W CA 1.067 58.307 57.345 -0.175 0.000 1.271 277 W CB -0.250 29.137 29.460 -0.122 0.000 1.126 277 W HN 0.338 nan 8.180 nan 0.000 0.535 278 N N -0.822 117.884 118.700 0.011 0.000 2.244 278 N HA -0.212 4.528 4.740 -0.000 0.000 0.183 278 N C 1.418 176.939 175.510 0.017 0.000 1.016 278 N CA 1.331 54.382 53.050 0.002 0.000 0.866 278 N CB -0.858 37.589 38.487 -0.066 0.000 0.980 278 N HN 0.235 nan 8.380 nan 0.000 0.430 279 Y N 1.741 121.940 120.300 -0.169 0.000 2.133 279 Y HA -0.123 4.426 4.550 -0.000 0.000 0.287 279 Y C 2.341 178.233 175.900 -0.013 0.000 1.134 279 Y CA 0.927 58.994 58.100 -0.056 0.000 1.133 279 Y CB -0.643 37.811 38.460 -0.010 0.000 0.987 279 Y HN -0.069 nan 8.280 nan 0.000 0.502 280 L N 1.297 122.523 121.223 0.006 0.000 1.971 280 L HA -0.245 4.095 4.340 -0.000 0.000 0.215 280 L C 2.485 179.400 176.870 0.074 0.000 1.072 280 L CA 2.558 57.386 54.840 -0.020 0.000 0.758 280 L CB -1.034 40.988 42.059 -0.060 0.000 0.889 280 L HN 0.293 nan 8.230 nan 0.000 0.433 281 K N -1.056 119.488 120.400 0.240 0.000 2.097 281 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 281 K C 1.974 178.518 176.600 -0.092 0.000 1.049 281 K CA 1.250 57.561 56.287 0.040 0.000 0.933 281 K CB -0.586 31.839 32.500 -0.125 0.000 0.717 281 K HN 0.535 nan 8.250 nan 0.000 0.442 282 G N 2.270 111.004 108.800 -0.110 0.000 2.459 282 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 282 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 282 G C 1.458 176.221 174.900 -0.228 0.000 1.183 282 G CA 1.203 46.205 45.100 -0.163 0.000 0.776 282 G HN 0.540 nan 8.290 nan 0.000 0.552 283 I N -2.002 118.345 120.570 -0.373 0.000 3.334 283 I HA 0.266 4.436 4.170 -0.000 0.000 0.282 283 I C 1.757 177.697 176.117 -0.294 0.000 1.313 283 I CA 0.761 61.764 61.300 -0.494 0.000 1.396 283 I CB -0.040 37.470 38.000 -0.816 0.000 1.054 283 I HN 0.131 nan 8.210 nan 0.000 0.495 284 L N 0.383 121.488 121.223 -0.196 0.000 2.766 284 L HA 0.086 4.426 4.340 -0.000 0.000 0.241 284 L C 2.577 179.428 176.870 -0.032 0.000 1.080 284 L CA 0.303 55.063 54.840 -0.134 0.000 0.909 284 L CB -0.187 41.750 42.059 -0.202 0.000 1.277 284 L HN 0.224 nan 8.230 nan 0.000 0.510 285 Q N 0.220 119.979 119.800 -0.069 0.000 2.197 285 Q HA -0.247 4.093 4.340 -0.000 0.000 0.207 285 Q C 0.893 176.887 176.000 -0.009 0.000 0.984 285 Q CA 2.084 57.855 55.803 -0.054 0.000 0.869 285 Q CB -0.282 28.403 28.738 -0.087 0.000 0.906 285 Q HN 0.373 nan 8.270 nan 0.000 0.426 286 D N 0.611 121.007 120.400 -0.006 0.000 2.249 286 D HA -0.051 4.588 4.640 -0.000 0.000 0.205 286 D C 1.858 178.185 176.300 0.044 0.000 0.962 286 D CA 0.729 54.737 54.000 0.014 0.000 0.860 286 D CB 0.034 40.837 40.800 0.006 0.000 0.955 286 D HN 0.436 nan 8.370 nan 0.000 0.505 287 R N 0.553 121.102 120.500 0.083 0.000 2.240 287 R HA 0.197 4.537 4.340 -0.000 0.000 0.203 287 R C 0.797 177.168 176.300 0.118 0.000 1.011 287 R CA 0.640 56.811 56.100 0.118 0.000 1.007 287 R CB -0.092 30.334 30.300 0.210 0.000 0.911 287 R HN 0.012 nan 8.270 nan 0.000 0.468 288 G N 1.665 110.548 108.800 0.139 0.000 3.199 288 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.680 288 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.680 288 G C 0.226 175.253 174.900 0.211 0.000 1.197 288 G CA -0.508 44.658 45.100 0.110 0.000 1.143 288 G HN 0.110 nan 8.290 nan 0.000 0.492 289 L N 1.406 122.726 121.223 0.161 0.000 2.129 289 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 289 L C 3.062 180.075 176.870 0.238 0.000 1.087 289 L CA 2.292 57.259 54.840 0.212 0.000 0.757 289 L CB -0.397 41.690 42.059 0.047 0.000 0.896 289 L HN 0.854 nan 8.230 nan 0.000 0.434 290 S N -0.565 115.208 115.700 0.122 0.000 2.481 290 S HA -0.115 4.355 4.470 -0.000 0.000 0.231 290 S C 1.745 176.364 174.600 0.032 0.000 0.996 290 S CA 0.284 58.532 58.200 0.080 0.000 0.942 290 S CB -0.293 62.934 63.200 0.045 0.000 0.768 290 S HN 0.401 nan 8.310 nan 0.000 0.520 291 R N 0.187 120.660 120.500 -0.046 0.000 2.340 291 R HA 0.161 4.501 4.340 -0.000 0.000 0.215 291 R C -0.713 175.255 176.300 -0.554 0.000 1.017 291 R CA 0.288 56.212 56.100 -0.295 0.000 1.111 291 R CB -0.214 29.840 30.300 -0.410 0.000 1.049 291 R HN 0.533 nan 8.270 nan 0.000 0.490 292 Y N -0.340 119.979 120.300 0.032 0.000 2.511 292 Y HA 0.225 4.775 4.550 -0.000 0.000 0.356 292 Y C -1.591 174.327 175.900 0.030 0.000 1.002 292 Y CA -2.513 55.606 58.100 0.032 0.000 1.127 292 Y CB 0.943 39.428 38.460 0.042 0.000 1.137 292 Y HN -0.019 nan 8.280 nan 0.000 0.652 293 P HA -0.252 nan 4.420 nan 0.000 0.218 293 P C 0.605 177.952 177.300 0.077 0.000 1.152 293 P CA 1.702 64.847 63.100 0.074 0.000 0.857 293 P CB 0.532 32.256 31.700 0.040 0.000 0.787 294 N N -0.688 118.063 118.700 0.084 0.000 2.459 294 N HA -0.061 4.679 4.740 -0.000 0.000 0.181 294 N C 1.737 177.277 175.510 0.049 0.000 1.046 294 N CA 0.348 53.434 53.050 0.060 0.000 0.904 294 N CB -0.892 37.628 38.487 0.055 0.000 0.964 294 N HN 0.159 nan 8.380 nan 0.000 0.444 295 L N 0.667 121.936 121.223 0.077 0.000 2.072 295 L HA 0.043 4.383 4.340 -0.000 0.000 0.205 295 L C 1.929 178.809 176.870 0.016 0.000 1.079 295 L CA 1.032 55.890 54.840 0.030 0.000 0.752 295 L CB -0.838 41.257 42.059 0.061 0.000 0.906 295 L HN 0.041 nan 8.230 nan 0.000 0.436 296 L N 0.107 121.361 121.223 0.052 0.000 2.012 296 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 296 L C 2.235 179.115 176.870 0.017 0.000 1.073 296 L CA 1.860 56.715 54.840 0.026 0.000 0.748 296 L CB -1.237 40.844 42.059 0.036 0.000 0.891 296 L HN 0.397 nan 8.230 nan 0.000 0.431 297 N N -0.540 118.177 118.700 0.028 0.000 2.106 297 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 297 N C 1.795 177.311 175.510 0.010 0.000 1.029 297 N CA 1.490 54.555 53.050 0.025 0.000 0.848 297 N CB -0.254 38.250 38.487 0.028 0.000 1.007 297 N HN 0.573 nan 8.380 nan 0.000 0.423 298 Q N 0.570 120.368 119.800 -0.004 0.000 2.181 298 Q HA -0.064 4.276 4.340 -0.000 0.000 0.205 298 Q C 2.173 178.156 176.000 -0.030 0.000 0.980 298 Q CA 0.861 56.650 55.803 -0.024 0.000 0.862 298 Q CB -0.053 28.658 28.738 -0.045 0.000 0.905 298 Q HN 0.395 nan 8.270 nan 0.000 0.429 299 L N -0.031 121.174 121.223 -0.030 0.000 2.044 299 L HA -0.154 4.186 4.340 -0.000 0.000 0.205 299 L C 2.263 179.143 176.870 0.016 0.000 1.075 299 L CA 0.702 55.535 54.840 -0.011 0.000 0.747 299 L CB -0.369 41.670 42.059 -0.034 0.000 0.903 299 L HN 0.249 nan 8.230 nan 0.000 0.435 300 L N -0.141 121.091 121.223 0.014 0.000 2.189 300 L HA -0.265 4.075 4.340 -0.000 0.000 0.214 300 L C 2.076 178.965 176.870 0.032 0.000 1.097 300 L CA 1.048 55.906 54.840 0.029 0.000 0.764 300 L CB -0.592 41.492 42.059 0.041 0.000 0.900 300 L HN 0.360 nan 8.230 nan 0.000 0.436 301 D N -0.263 120.153 120.400 0.026 0.000 2.162 301 D HA -0.085 4.554 4.640 -0.000 0.000 0.203 301 D C 2.401 178.729 176.300 0.046 0.000 0.967 301 D CA 0.859 54.877 54.000 0.029 0.000 0.840 301 D CB 0.015 40.825 40.800 0.017 0.000 0.972 301 D HN 0.303 nan 8.370 nan 0.000 0.482 302 L N 0.676 121.925 121.223 0.044 0.000 2.093 302 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 302 L C 2.622 179.573 176.870 0.135 0.000 1.085 302 L CA 0.860 55.751 54.840 0.086 0.000 0.755 302 L CB -0.303 41.785 42.059 0.047 0.000 0.904 302 L HN 0.029 nan 8.230 nan 0.000 0.435 303 Q N -0.015 119.836 119.800 0.085 0.000 2.084 303 Q HA -0.285 4.054 4.340 -0.000 0.000 0.215 303 Q C -0.405 175.631 176.000 0.060 0.000 1.020 303 Q CA 2.895 58.734 55.803 0.060 0.000 0.887 303 Q CB -0.950 27.806 28.738 0.030 0.000 0.975 303 Q HN 0.338 nan 8.270 nan 0.000 0.413 304 P HA -0.207 nan 4.420 nan 0.000 0.214 304 P C 1.361 178.684 177.300 0.038 0.000 1.169 304 P CA 2.555 65.679 63.100 0.040 0.000 0.908 304 P CB -0.110 31.614 31.700 0.041 0.000 0.791 305 S N -2.813 112.931 115.700 0.072 0.000 2.427 305 S HA -0.034 4.436 4.470 -0.000 0.000 0.224 305 S C 1.226 175.779 174.600 -0.079 0.000 1.047 305 S CA 0.464 58.660 58.200 -0.007 0.000 0.953 305 S CB -1.230 61.958 63.200 -0.020 0.000 0.824 305 S HN 0.206 nan 8.310 nan 0.000 0.502 306 H N 1.670 120.771 119.070 0.052 0.000 2.550 306 H HA 0.560 5.115 4.556 -0.000 0.000 0.304 306 H C 0.337 175.725 175.328 0.101 0.000 1.086 306 H CA -0.284 55.817 56.048 0.088 0.000 1.089 306 H CB -0.173 29.656 29.762 0.112 0.000 1.528 306 H HN 0.313 nan 8.280 nan 0.000 0.539 307 S N 1.421 117.197 115.700 0.127 0.000 2.573 307 S HA 0.382 4.852 4.470 -0.000 0.000 0.277 307 S C 0.347 174.970 174.600 0.038 0.000 1.346 307 S CA 0.199 58.433 58.200 0.056 0.000 1.034 307 S CB 0.258 63.460 63.200 0.004 0.000 0.879 307 S HN 0.623 nan 8.310 nan 0.000 0.528 308 S N 2.621 118.290 115.700 -0.052 0.000 2.611 308 S HA 0.435 4.905 4.470 -0.000 0.000 0.270 308 S C -2.658 171.768 174.600 -0.291 0.000 1.131 308 S CA -0.870 57.277 58.200 -0.089 0.000 0.826 308 S CB 1.196 64.423 63.200 0.045 0.000 1.095 308 S HN 0.455 nan 8.310 nan 0.000 0.461 309 P HA -0.137 nan 4.420 nan 0.000 0.218 309 P C 1.069 178.067 177.300 -0.504 0.000 1.148 309 P CA 1.411 64.243 63.100 -0.447 0.000 0.822 309 P CB -0.323 31.124 31.700 -0.422 0.000 0.784 310 Y N -0.300 119.748 120.300 -0.420 0.000 2.181 310 Y HA -0.119 4.430 4.550 -0.000 0.000 0.288 310 Y C 2.862 178.143 175.900 -1.032 0.000 1.146 310 Y CA 0.241 57.925 58.100 -0.694 0.000 1.164 310 Y CB -0.981 36.862 38.460 -1.029 0.000 0.982 310 Y HN -0.132 nan 8.280 nan 0.000 0.515 311 L N -0.122 120.459 121.223 -1.071 0.000 2.027 311 L HA -0.212 4.128 4.340 -0.000 0.000 0.206 311 L C 2.084 178.728 176.870 -0.377 0.000 1.074 311 L CA 1.094 55.364 54.840 -0.951 0.000 0.745 311 L CB -0.300 41.465 42.059 -0.490 0.000 0.898 311 L HN 0.212 nan 8.230 nan 0.000 0.433 312 I N 0.468 120.849 120.570 -0.315 0.000 2.226 312 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 312 I C 2.866 178.840 176.117 -0.237 0.000 1.100 312 I CA 1.509 62.664 61.300 -0.241 0.000 1.374 312 I CB -1.949 35.877 38.000 -0.290 0.000 1.057 312 I HN 0.309 nan 8.210 nan 0.000 0.413 313 A N 0.629 123.296 122.820 -0.255 0.000 1.902 313 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 313 A C 2.355 179.928 177.584 -0.018 0.000 1.181 313 A CA 1.260 53.208 52.037 -0.149 0.000 0.623 313 A CB -1.107 17.920 19.000 0.046 0.000 0.818 313 A HN 0.357 nan 8.150 nan 0.000 0.443 314 F N 0.479 120.343 119.950 -0.143 0.000 2.095 314 F HA -0.194 4.333 4.527 -0.000 0.000 0.298 314 F C 2.044 177.782 175.800 -0.103 0.000 1.104 314 F CA 1.810 59.778 58.000 -0.054 0.000 1.232 314 F CB -0.156 38.853 39.000 0.015 0.000 0.987 314 F HN 0.150 nan 8.300 nan 0.000 0.475 315 L N -0.671 120.620 121.223 0.112 0.000 2.012 315 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 315 L C 2.319 179.044 176.870 -0.243 0.000 1.073 315 L CA 1.210 55.970 54.840 -0.134 0.000 0.748 315 L CB -1.008 40.959 42.059 -0.153 0.000 0.891 315 L HN 0.014 nan 8.230 nan 0.000 0.431 316 V N -0.265 119.600 119.914 -0.082 0.000 2.332 316 V HA -0.322 3.797 4.120 -0.000 0.000 0.248 316 V C 2.099 178.196 176.094 0.005 0.000 1.055 316 V CA 2.020 64.330 62.300 0.017 0.000 1.038 316 V CB -0.605 31.208 31.823 -0.018 0.000 0.651 316 V HN 0.455 nan 8.190 nan 0.000 0.450 317 D N -0.243 120.127 120.400 -0.051 0.000 2.178 317 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 317 D C 2.067 178.309 176.300 -0.097 0.000 0.974 317 D CA 1.137 55.088 54.000 -0.082 0.000 0.841 317 D CB -0.089 40.600 40.800 -0.184 0.000 0.953 317 D HN 0.420 nan 8.370 nan 0.000 0.478 318 I N -0.157 120.333 120.570 -0.132 0.000 2.202 318 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 318 I C 2.138 178.222 176.117 -0.055 0.000 1.091 318 I CA 0.925 62.163 61.300 -0.103 0.000 1.368 318 I CB -0.332 37.585 38.000 -0.138 0.000 1.058 318 I HN 0.030 nan 8.210 nan 0.000 0.410 319 Y N 0.632 120.933 120.300 0.001 0.000 2.256 319 Y HA -0.276 4.274 4.550 -0.000 0.000 0.288 319 Y C 2.672 178.526 175.900 -0.077 0.000 1.155 319 Y CA 1.036 59.115 58.100 -0.035 0.000 1.203 319 Y CB -0.152 38.281 38.460 -0.044 0.000 0.980 319 Y HN 0.242 nan 8.280 nan 0.000 0.530 320 E N 0.282 120.528 120.200 0.077 0.000 2.152 320 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 320 E C 1.596 178.190 176.600 -0.011 0.000 0.983 320 E CA 0.996 57.394 56.400 -0.004 0.000 0.818 320 E CB -0.027 29.686 29.700 0.022 0.000 0.758 320 E HN 0.354 nan 8.360 nan 0.000 0.467 321 D N 0.174 120.580 120.400 0.009 0.000 2.144 321 D HA -0.144 4.495 4.640 -0.000 0.000 0.200 321 D C 1.999 178.309 176.300 0.017 0.000 0.978 321 D CA 1.068 55.077 54.000 0.015 0.000 0.833 321 D CB 0.016 40.826 40.800 0.017 0.000 0.961 321 D HN 0.212 nan 8.370 nan 0.000 0.470 322 M N -0.334 119.281 119.600 0.025 0.000 2.059 322 M HA -0.146 4.334 4.480 -0.000 0.000 0.259 322 M C 2.456 178.745 176.300 -0.018 0.000 1.072 322 M CA 1.151 56.465 55.300 0.024 0.000 1.117 322 M CB -0.417 32.224 32.600 0.069 0.000 1.320 322 M HN 0.035 nan 8.290 nan 0.000 0.408 323 L N -0.300 120.865 121.223 -0.097 0.000 2.081 323 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 323 L C 2.400 179.244 176.870 -0.044 0.000 1.080 323 L CA 1.112 55.818 54.840 -0.225 0.000 0.754 323 L CB -0.756 40.837 42.059 -0.777 0.000 0.893 323 L HN 0.294 nan 8.230 nan 0.000 0.433 324 E N 0.549 120.759 120.200 0.017 0.000 2.153 324 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 324 E C 0.740 177.380 176.600 0.066 0.000 0.988 324 E CA 0.825 57.287 56.400 0.104 0.000 0.811 324 E CB 0.064 29.809 29.700 0.075 0.000 0.746 324 E HN 0.393 nan 8.360 nan 0.000 0.466 325 N N 0.844 119.566 118.700 0.036 0.000 2.839 325 N HA 0.057 4.797 4.740 -0.000 0.000 0.314 325 N C -0.612 174.911 175.510 0.023 0.000 1.449 325 N CA 0.658 53.724 53.050 0.026 0.000 1.050 325 N CB 0.375 38.871 38.487 0.016 0.000 1.364 325 N HN 0.200 nan 8.380 nan 0.000 0.512 326 Q N -0.390 119.430 119.800 0.033 0.000 2.365 326 Q HA -0.215 4.125 4.340 -0.000 0.000 0.371 326 Q C 1.029 177.038 176.000 0.014 0.000 1.294 326 Q CA 1.105 56.925 55.803 0.029 0.000 1.182 326 Q CB -2.745 26.010 28.738 0.028 0.000 1.382 326 Q HN 0.741 nan 8.270 nan 0.000 0.339 327 C N -0.193 119.112 119.300 0.008 0.000 2.705 327 C HA 0.686 5.146 4.460 -0.000 0.000 0.311 327 C C 0.219 175.210 174.990 0.002 0.000 1.576 327 C CA -0.654 58.367 59.018 0.006 0.000 2.161 327 C CB 0.834 28.580 27.740 0.011 0.000 2.032 327 C HN 0.740 nan 8.230 nan 0.000 0.616 328 D N 1.783 122.184 120.400 0.002 0.000 2.308 328 D HA 0.216 4.856 4.640 -0.000 0.000 0.251 328 D C -0.085 176.209 176.300 -0.009 0.000 1.127 328 D CA 0.543 54.542 54.000 -0.002 0.000 0.876 328 D CB 0.210 41.010 40.800 0.001 0.000 1.176 328 D HN 0.660 nan 8.370 nan 0.000 0.446 329 N N 1.820 120.511 118.700 -0.014 0.000 2.862 329 N HA -0.172 4.568 4.740 -0.000 0.000 0.246 329 N C 1.066 176.554 175.510 -0.036 0.000 1.111 329 N CA 0.297 53.331 53.050 -0.026 0.000 0.688 329 N CB -0.701 37.766 38.487 -0.033 0.000 1.018 329 N HN 0.554 nan 8.380 nan 0.000 0.556 330 K N 0.970 121.355 120.400 -0.024 0.000 2.032 330 K HA -0.297 4.022 4.320 -0.000 0.000 0.218 330 K C 2.048 178.623 176.600 -0.041 0.000 1.054 330 K CA 2.701 58.972 56.287 -0.027 0.000 0.941 330 K CB -0.002 32.500 32.500 0.003 0.000 0.720 330 K HN 0.515 nan 8.250 nan 0.000 0.449 331 E N 0.893 121.076 120.200 -0.029 0.000 2.204 331 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 331 E C 1.488 178.053 176.600 -0.059 0.000 0.989 331 E CA 1.807 58.187 56.400 -0.033 0.000 0.824 331 E CB -0.786 28.900 29.700 -0.022 0.000 0.756 331 E HN 0.714 nan 8.360 nan 0.000 0.477 332 D N -0.551 119.808 120.400 -0.068 0.000 2.123 332 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 332 D C 1.844 178.053 176.300 -0.152 0.000 0.976 332 D CA 0.958 54.903 54.000 -0.092 0.000 0.831 332 D CB 0.012 40.766 40.800 -0.075 0.000 0.974 332 D HN 0.300 nan 8.370 nan 0.000 0.469 333 I N 0.670 121.143 120.570 -0.163 0.000 2.142 333 I HA -0.171 3.999 4.170 -0.000 0.000 0.240 333 I C 2.426 178.373 176.117 -0.283 0.000 1.078 333 I CA 0.700 61.842 61.300 -0.262 0.000 1.343 333 I CB -1.249 36.654 38.000 -0.161 0.000 1.046 333 I HN 0.247 nan 8.210 nan 0.000 0.405 334 L N 1.558 122.676 121.223 -0.176 0.000 2.089 334 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 334 L C 2.119 178.911 176.870 -0.130 0.000 1.079 334 L CA 1.909 56.669 54.840 -0.134 0.000 0.758 334 L CB -0.888 41.130 42.059 -0.069 0.000 0.891 334 L HN 0.281 nan 8.230 nan 0.000 0.433 335 N N -0.409 118.208 118.700 -0.139 0.000 2.216 335 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 335 N C 1.682 177.093 175.510 -0.165 0.000 1.017 335 N CA 1.201 54.178 53.050 -0.122 0.000 0.861 335 N CB -0.076 38.351 38.487 -0.101 0.000 0.986 335 N HN 0.514 nan 8.380 nan 0.000 0.428 336 K N 1.014 121.244 120.400 -0.283 0.000 2.097 336 K HA 0.013 4.333 4.320 -0.000 0.000 0.205 336 K C 2.071 178.499 176.600 -0.288 0.000 1.050 336 K CA 0.897 56.954 56.287 -0.383 0.000 0.938 336 K CB -0.017 32.009 32.500 -0.791 0.000 0.718 336 K HN 0.083 nan 8.250 nan 0.000 0.442 337 A N 2.029 124.693 122.820 -0.259 0.000 1.832 337 A HA -0.128 4.192 4.320 -0.000 0.000 0.214 337 A C 2.216 179.784 177.584 -0.028 0.000 1.200 337 A CA 1.159 53.186 52.037 -0.017 0.000 0.610 337 A CB -0.875 18.124 19.000 -0.002 0.000 0.842 337 A HN 0.136 nan 8.150 nan 0.000 0.444 338 L N -0.504 120.688 121.223 -0.052 0.000 2.051 338 L HA -0.275 4.065 4.340 -0.000 0.000 0.214 338 L C 3.133 179.975 176.870 -0.047 0.000 1.076 338 L CA 2.044 56.860 54.840 -0.040 0.000 0.758 338 L CB -1.136 40.900 42.059 -0.039 0.000 0.890 338 L HN 0.656 nan 8.230 nan 0.000 0.433 339 E N 0.579 120.744 120.200 -0.060 0.000 2.118 339 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 339 E C 2.047 178.611 176.600 -0.060 0.000 0.992 339 E CA 1.721 58.088 56.400 -0.056 0.000 0.804 339 E CB -0.801 28.862 29.700 -0.061 0.000 0.741 339 E HN 0.550 nan 8.360 nan 0.000 0.458 340 L N -0.588 120.601 121.223 -0.058 0.000 2.095 340 L HA -0.098 4.242 4.340 -0.000 0.000 0.204 340 L C 2.874 179.634 176.870 -0.183 0.000 1.080 340 L CA 0.948 55.730 54.840 -0.097 0.000 0.759 340 L CB -0.340 41.690 42.059 -0.048 0.000 0.914 340 L HN 0.445 nan 8.230 nan 0.000 0.439 341 C N 0.130 119.343 119.300 -0.145 0.000 2.398 341 C HA -0.209 4.251 4.460 -0.000 0.000 0.276 341 C C 2.823 177.746 174.990 -0.111 0.000 1.222 341 C CA 1.359 60.288 59.018 -0.150 0.000 1.746 341 C CB -0.566 27.172 27.740 -0.004 0.000 2.039 341 C HN 0.525 nan 8.230 nan 0.000 0.470 342 E N 0.849 121.012 120.200 -0.062 0.000 2.106 342 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 342 E C 1.784 178.345 176.600 -0.065 0.000 0.984 342 E CA 1.230 57.609 56.400 -0.035 0.000 0.806 342 E CB -0.431 29.255 29.700 -0.024 0.000 0.750 342 E HN 0.636 nan 8.360 nan 0.000 0.458 343 I N 0.012 120.519 120.570 -0.104 0.000 2.286 343 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 343 I C 2.239 178.262 176.117 -0.156 0.000 1.115 343 I CA 0.749 61.981 61.300 -0.112 0.000 1.392 343 I CB -0.237 37.692 38.000 -0.118 0.000 1.065 343 I HN 0.152 nan 8.210 nan 0.000 0.418 344 L N 0.473 121.532 121.223 -0.274 0.000 1.988 344 L HA -0.191 4.149 4.340 -0.000 0.000 0.207 344 L C 2.902 179.692 176.870 -0.133 0.000 1.071 344 L CA 1.513 56.115 54.840 -0.398 0.000 0.744 344 L CB -0.697 40.707 42.059 -1.091 0.000 0.893 344 L HN 0.222 nan 8.230 nan 0.000 0.433 345 A N 0.327 123.140 122.820 -0.012 0.000 1.883 345 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 345 A C 2.557 180.187 177.584 0.076 0.000 1.186 345 A CA 2.715 54.843 52.037 0.151 0.000 0.624 345 A CB -0.809 18.295 19.000 0.173 0.000 0.822 345 A HN 0.363 nan 8.150 nan 0.000 0.444 346 K N -1.828 118.587 120.400 0.024 0.000 2.116 346 K HA 0.249 4.569 4.320 -0.000 0.000 0.203 346 K C 1.836 178.436 176.600 -0.000 0.000 1.052 346 K CA 2.133 58.428 56.287 0.013 0.000 0.952 346 K CB -0.832 31.668 32.500 -0.000 0.000 0.729 346 K HN 0.841 nan 8.250 nan 0.000 0.446 347 E N 0.097 120.284 120.200 -0.021 0.000 2.502 347 E HA 0.121 4.471 4.350 -0.000 0.000 0.206 347 E C 2.020 178.595 176.600 -0.041 0.000 0.821 347 E CA 0.306 56.688 56.400 -0.029 0.000 1.354 347 E CB 0.133 29.811 29.700 -0.037 0.000 1.336 347 E HN 0.299 nan 8.360 nan 0.000 0.675 348 K N 0.034 120.391 120.400 -0.071 0.000 2.098 348 K HA 0.052 4.372 4.320 -0.000 0.000 0.203 348 K C 0.044 176.606 176.600 -0.063 0.000 1.051 348 K CA 1.316 57.547 56.287 -0.094 0.000 0.957 348 K CB 0.325 32.728 32.500 -0.162 0.000 0.738 348 K HN 0.286 nan 8.250 nan 0.000 0.447 349 D N 0.604 120.996 120.400 -0.013 0.000 2.772 349 D HA 0.042 4.682 4.640 -0.000 0.000 0.326 349 D C 0.746 177.159 176.300 0.190 0.000 1.207 349 D CA -0.017 54.049 54.000 0.109 0.000 0.777 349 D CB 0.448 41.400 40.800 0.254 0.000 1.169 349 D HN 0.089 nan 8.370 nan 0.000 0.506 350 T N -1.341 113.277 114.554 0.106 0.000 2.759 350 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 350 T C 2.083 176.851 174.700 0.114 0.000 1.042 350 T CA 0.652 62.815 62.100 0.105 0.000 1.140 350 T CB -0.314 68.587 68.868 0.056 0.000 0.864 350 T HN 0.424 nan 8.240 nan 0.000 0.455 351 I N 0.414 121.042 120.570 0.096 0.000 2.530 351 I HA -0.077 4.093 4.170 -0.000 0.000 0.257 351 I C 2.238 178.402 176.117 0.078 0.000 1.179 351 I CA 1.165 62.508 61.300 0.072 0.000 1.440 351 I CB -0.034 37.999 38.000 0.055 0.000 1.087 351 I HN 0.148 nan 8.210 nan 0.000 0.440 352 R N -0.484 120.100 120.500 0.140 0.000 2.552 352 R HA -0.020 4.320 4.340 -0.000 0.000 0.314 352 R C 1.878 178.301 176.300 0.205 0.000 1.041 352 R CA -0.051 56.114 56.100 0.109 0.000 1.076 352 R CB 0.378 30.691 30.300 0.022 0.000 1.290 352 R HN 0.086 nan 8.270 nan 0.000 0.563 353 K N 0.988 121.515 120.400 0.212 0.000 2.032 353 K HA -0.252 4.068 4.320 -0.000 0.000 0.218 353 K C 1.510 178.215 176.600 0.175 0.000 1.054 353 K CA 2.127 58.539 56.287 0.208 0.000 0.941 353 K CB -0.121 32.454 32.500 0.126 0.000 0.720 353 K HN 0.219 nan 8.250 nan 0.000 0.449 354 E N -1.028 119.242 120.200 0.117 0.000 2.204 354 E HA -0.045 4.305 4.350 -0.000 0.000 0.195 354 E C 1.703 178.374 176.600 0.118 0.000 0.990 354 E CA 1.437 57.895 56.400 0.096 0.000 0.821 354 E CB -0.483 29.249 29.700 0.052 0.000 0.750 354 E HN 0.714 nan 8.360 nan 0.000 0.477 355 Y N -1.168 119.103 120.300 -0.048 0.000 2.153 355 Y HA -0.156 4.394 4.550 -0.000 0.000 0.289 355 Y C 1.754 177.644 175.900 -0.017 0.000 1.127 355 Y CA 1.637 59.664 58.100 -0.122 0.000 1.131 355 Y CB -0.711 37.519 38.460 -0.384 0.000 0.995 355 Y HN 0.078 nan 8.280 nan 0.000 0.505 356 W N 0.646 121.926 121.300 -0.034 0.000 2.338 356 W HA -0.166 4.494 4.660 -0.000 0.000 0.304 356 W C 2.638 179.089 176.519 -0.114 0.000 1.212 356 W CA 1.298 58.558 57.345 -0.141 0.000 1.264 356 W CB -0.293 29.160 29.460 -0.013 0.000 1.142 356 W HN -0.099 nan 8.180 nan 0.000 0.512 357 R N -0.720 119.893 120.500 0.189 0.000 2.096 357 R HA -0.224 4.116 4.340 -0.000 0.000 0.235 357 R C 2.138 178.480 176.300 0.070 0.000 1.127 357 R CA 1.854 58.021 56.100 0.112 0.000 0.968 357 R CB -0.932 29.431 30.300 0.105 0.000 0.861 357 R HN 0.317 nan 8.270 nan 0.000 0.440 358 Y N 1.108 121.366 120.300 -0.071 0.000 2.224 358 Y HA -0.202 4.348 4.550 -0.000 0.000 0.289 358 Y C 1.875 177.692 175.900 -0.137 0.000 1.146 358 Y CA 1.210 59.249 58.100 -0.102 0.000 1.182 358 Y CB -0.099 38.289 38.460 -0.120 0.000 0.983 358 Y HN -0.089 nan 8.280 nan 0.000 0.524 359 I N 0.742 121.070 120.570 -0.404 0.000 2.179 359 I HA -0.199 3.971 4.170 -0.000 0.000 0.242 359 I C 2.710 178.695 176.117 -0.219 0.000 1.088 359 I CA 1.531 62.574 61.300 -0.430 0.000 1.357 359 I CB -1.961 35.899 38.000 -0.234 0.000 1.051 359 I HN 0.432 nan 8.210 nan 0.000 0.409 360 G N 1.061 109.811 108.800 -0.084 0.000 2.514 360 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 360 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 360 G C 1.822 176.681 174.900 -0.069 0.000 1.198 360 G CA 0.603 45.679 45.100 -0.041 0.000 0.780 360 G HN 0.327 nan 8.290 nan 0.000 0.565 361 R N 0.373 120.824 120.500 -0.082 0.000 2.139 361 R HA -0.073 4.267 4.340 -0.000 0.000 0.243 361 R C 2.964 179.194 176.300 -0.116 0.000 1.145 361 R CA 1.448 57.505 56.100 -0.073 0.000 0.976 361 R CB -0.423 29.852 30.300 -0.043 0.000 0.866 361 R HN 0.342 nan 8.270 nan 0.000 0.449 362 S N 1.220 116.785 115.700 -0.226 0.000 2.355 362 S HA -0.065 4.404 4.470 -0.000 0.000 0.222 362 S C 2.029 176.565 174.600 -0.108 0.000 1.031 362 S CA 0.975 59.034 58.200 -0.236 0.000 0.993 362 S CB -0.157 62.789 63.200 -0.423 0.000 0.859 362 S HN 0.205 nan 8.310 nan 0.000 0.453 363 L N 1.148 122.337 121.223 -0.056 0.000 2.017 363 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 363 L C 2.849 179.780 176.870 0.102 0.000 1.073 363 L CA 1.419 56.308 54.840 0.081 0.000 0.745 363 L CB -0.554 41.540 42.059 0.058 0.000 0.894 363 L HN 0.355 nan 8.230 nan 0.000 0.432 364 Q N 0.118 119.932 119.800 0.024 0.000 2.096 364 Q HA -0.216 4.124 4.340 -0.000 0.000 0.204 364 Q C 2.127 178.125 176.000 -0.002 0.000 0.982 364 Q CA 2.136 57.949 55.803 0.017 0.000 0.850 364 Q CB 0.019 28.753 28.738 -0.006 0.000 0.901 364 Q HN 0.559 nan 8.270 nan 0.000 0.422 365 S N -1.742 113.939 115.700 -0.032 0.000 2.603 365 S HA 0.096 4.566 4.470 -0.000 0.000 0.220 365 S C 1.501 176.046 174.600 -0.091 0.000 0.967 365 S CA 0.641 58.812 58.200 -0.049 0.000 0.920 365 S CB 0.427 63.598 63.200 -0.048 0.000 0.773 365 S HN 0.393 nan 8.310 nan 0.000 0.529 366 K N 0.409 120.727 120.400 -0.136 0.000 2.391 366 K HA 0.313 4.633 4.320 -0.000 0.000 0.197 366 K C 0.403 176.668 176.600 -0.558 0.000 1.087 366 K CA 0.326 56.410 56.287 -0.339 0.000 1.012 366 K CB -0.440 31.808 32.500 -0.421 0.000 0.925 366 K HN 0.762 nan 8.250 nan 0.000 0.547 367 H N -0.182 118.873 119.070 -0.025 0.000 2.716 367 H HA 0.496 5.052 4.556 -0.000 0.000 0.230 367 H C -0.812 174.502 175.328 -0.023 0.000 1.401 367 H CA -0.337 55.699 56.048 -0.021 0.000 1.168 367 H CB 0.969 30.719 29.762 -0.020 0.000 1.935 367 H HN 0.214 nan 8.280 nan 0.000 0.538 368 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