REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1tny_1_G 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 0.000 175.808 175.800 0.013 0.000 0.967 55 F CA 0.000 58.003 58.000 0.006 0.000 1.383 55 F CB 0.000 39.002 39.000 0.003 0.000 1.145 56 L N 2.265 123.642 121.223 0.256 0.000 2.515 56 L HA 0.400 4.740 4.340 -0.000 0.000 0.281 56 L C 0.498 177.487 176.870 0.198 0.000 1.131 56 L CA 0.240 55.172 54.840 0.154 0.000 0.905 56 L CB -0.056 42.029 42.059 0.043 0.000 1.246 56 L HN 0.325 nan 8.230 nan 0.000 0.463 57 S N 3.500 119.294 115.700 0.156 0.000 2.584 57 S HA 0.099 4.569 4.470 -0.000 0.000 0.270 57 S C 1.419 176.070 174.600 0.085 0.000 1.346 57 S CA -0.351 57.911 58.200 0.103 0.000 1.018 57 S CB 0.483 63.713 63.200 0.050 0.000 0.899 57 S HN 0.714 nan 8.310 nan 0.000 0.542 58 L N 1.763 122.915 121.223 -0.119 0.000 2.456 58 L HA -0.020 4.320 4.340 -0.000 0.000 0.224 58 L C 1.035 177.612 176.870 -0.487 0.000 1.148 58 L CA 1.078 55.592 54.840 -0.543 0.000 0.825 58 L CB -0.216 41.597 42.059 -0.410 0.000 0.937 58 L HN 0.764 nan 8.230 nan 0.000 0.450 59 D N -2.863 117.425 120.400 -0.188 0.000 2.503 59 D HA 0.003 4.643 4.640 -0.000 0.000 0.218 59 D C 0.764 177.056 176.300 -0.014 0.000 1.183 59 D CA -0.008 53.931 54.000 -0.103 0.000 0.827 59 D CB 0.122 40.882 40.800 -0.067 0.000 1.034 59 D HN 0.008 nan 8.370 nan 0.000 0.510 60 S N 1.689 117.410 115.700 0.035 0.000 2.558 60 S HA 0.093 4.563 4.470 -0.000 0.000 0.288 60 S C -1.386 173.263 174.600 0.082 0.000 1.318 60 S CA -0.592 57.650 58.200 0.070 0.000 1.056 60 S CB 1.559 64.822 63.200 0.105 0.000 0.853 60 S HN -0.219 nan 8.310 nan 0.000 0.505 61 P HA -0.055 nan 4.420 nan 0.000 0.218 61 P C 1.024 178.359 177.300 0.058 0.000 1.148 61 P CA 1.315 64.444 63.100 0.048 0.000 0.822 61 P CB -0.158 31.559 31.700 0.029 0.000 0.784 62 T N -5.127 109.459 114.554 0.052 0.000 3.324 62 T HA 0.037 4.387 4.350 -0.000 0.000 0.250 62 T C 0.136 174.850 174.700 0.024 0.000 1.059 62 T CA -0.522 61.593 62.100 0.024 0.000 0.951 62 T CB -1.366 67.500 68.868 -0.004 0.000 1.030 62 T HN -0.007 nan 8.240 nan 0.000 0.576 63 Y N 1.814 122.090 120.300 -0.040 0.000 2.442 63 Y HA 0.462 5.012 4.550 -0.000 0.000 0.330 63 Y C -0.577 175.279 175.900 -0.074 0.000 1.129 63 Y CA -0.639 57.426 58.100 -0.058 0.000 1.365 63 Y CB 0.586 39.022 38.460 -0.040 0.000 1.233 63 Y HN 0.059 nan 8.280 nan 0.000 0.529 64 V N 7.581 127.019 119.914 -0.794 0.000 2.604 64 V HA 0.275 4.395 4.120 -0.000 0.000 0.305 64 V C -0.102 175.509 176.094 -0.806 0.000 1.043 64 V CA -1.293 60.669 62.300 -0.564 0.000 0.888 64 V CB 1.639 33.234 31.823 -0.379 0.000 0.995 64 V HN 0.709 nan 8.190 nan 0.000 0.429 65 L N 3.019 124.013 121.223 -0.382 0.000 2.483 65 L HA 0.123 4.463 4.340 -0.000 0.000 0.275 65 L C 1.121 177.767 176.870 -0.373 0.000 1.220 65 L CA 0.158 54.860 54.840 -0.230 0.000 0.833 65 L CB 0.101 42.146 42.059 -0.023 0.000 1.102 65 L HN 0.691 nan 8.230 nan 0.000 0.490 66 Y N 0.990 120.995 120.300 -0.492 0.000 2.333 66 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 66 Y C 2.513 177.989 175.900 -0.707 0.000 1.144 66 Y CA 1.324 58.932 58.100 -0.821 0.000 1.228 66 Y CB -0.220 37.395 38.460 -1.408 0.000 0.985 66 Y HN 0.564 nan 8.280 nan 0.000 0.542 67 R N -0.056 120.290 120.500 -0.257 0.000 2.189 67 R HA -0.098 4.242 4.340 -0.000 0.000 0.223 67 R C 0.173 176.474 176.300 0.002 0.000 1.092 67 R CA 1.828 57.939 56.100 0.018 0.000 0.989 67 R CB -0.246 30.147 30.300 0.155 0.000 0.876 67 R HN 0.159 nan 8.270 nan 0.000 0.457 68 D N 0.576 120.929 120.400 -0.079 0.000 2.424 68 D HA 0.109 4.749 4.640 -0.000 0.000 0.220 68 D C -0.330 175.914 176.300 -0.093 0.000 1.150 68 D CA 0.038 53.999 54.000 -0.066 0.000 0.831 68 D CB 0.376 41.129 40.800 -0.078 0.000 0.981 68 D HN 0.214 nan 8.370 nan 0.000 0.500 69 R N 0.384 120.828 120.500 -0.093 0.000 2.338 69 R HA 0.551 4.891 4.340 -0.000 0.000 0.317 69 R C 0.937 177.262 176.300 0.043 0.000 0.968 69 R CA -0.401 55.667 56.100 -0.053 0.000 0.849 69 R CB 1.790 32.055 30.300 -0.058 0.000 1.128 69 R HN -0.121 nan 8.270 nan 0.000 0.448 70 A N 3.372 126.192 122.820 -0.000 0.000 1.908 70 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 70 A C 1.478 179.056 177.584 -0.010 0.000 1.181 70 A CA 1.593 53.629 52.037 -0.002 0.000 0.627 70 A CB -0.244 18.737 19.000 -0.031 0.000 0.818 70 A HN 0.815 nan 8.150 nan 0.000 0.445 71 E N -1.571 118.599 120.200 -0.049 0.000 2.331 71 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 71 E C 0.743 177.134 176.600 -0.348 0.000 1.008 71 E CA 1.169 57.446 56.400 -0.205 0.000 0.843 71 E CB -0.287 29.246 29.700 -0.279 0.000 0.761 71 E HN 0.911 nan 8.360 nan 0.000 0.507 72 W N -0.488 120.810 121.300 -0.002 0.000 2.991 72 W HA 0.542 5.202 4.660 -0.000 0.000 0.391 72 W C 1.630 178.223 176.519 0.124 0.000 1.054 72 W CA -0.138 57.252 57.345 0.075 0.000 1.856 72 W CB 0.183 29.651 29.460 0.013 0.000 1.132 72 W HN 0.052 nan 8.180 nan 0.000 0.601 73 A N 1.099 124.035 122.820 0.193 0.000 1.933 73 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 73 A C 1.891 179.561 177.584 0.143 0.000 1.175 73 A CA 2.235 54.364 52.037 0.155 0.000 0.628 73 A CB -0.594 18.451 19.000 0.076 0.000 0.814 73 A HN 0.341 nan 8.150 nan 0.000 0.444 74 D N -0.702 119.760 120.400 0.103 0.000 2.348 74 D HA -0.025 4.615 4.640 -0.000 0.000 0.216 74 D C 0.434 176.799 176.300 0.107 0.000 0.970 74 D CA 0.284 54.328 54.000 0.074 0.000 0.889 74 D CB -0.236 40.578 40.800 0.024 0.000 0.912 74 D HN 0.275 nan 8.370 nan 0.000 0.524 75 I N 1.763 122.457 120.570 0.207 0.000 2.359 75 I HA 0.180 4.350 4.170 -0.000 0.000 0.294 75 I C -0.010 176.186 176.117 0.132 0.000 0.987 75 I CA -0.740 60.689 61.300 0.215 0.000 1.225 75 I CB 1.375 39.633 38.000 0.431 0.000 1.366 75 I HN -0.203 nan 8.210 nan 0.000 0.466 76 D N 8.432 128.831 120.400 -0.002 0.000 2.313 76 D HA 0.253 4.893 4.640 -0.000 0.000 0.239 76 D C -2.062 174.080 176.300 -0.263 0.000 1.142 76 D CA -0.968 52.980 54.000 -0.086 0.000 0.847 76 D CB 1.446 42.217 40.800 -0.049 0.000 1.082 76 D HN 0.261 nan 8.370 nan 0.000 0.480 77 P HA -0.008 nan 4.420 nan 0.000 0.266 77 P C -0.352 176.767 177.300 -0.302 0.000 1.195 77 P CA -0.242 62.457 63.100 -0.667 0.000 0.768 77 P CB 1.014 32.285 31.700 -0.714 0.000 0.838 78 V N 5.883 125.647 119.914 -0.250 0.000 2.347 78 V HA 0.300 4.420 4.120 -0.000 0.000 0.280 78 V C -1.669 174.373 176.094 -0.087 0.000 1.021 78 V CA -1.830 60.387 62.300 -0.137 0.000 0.847 78 V CB 1.277 33.024 31.823 -0.125 0.000 0.990 78 V HN 0.608 nan 8.190 nan 0.000 0.444 79 P HA 0.245 nan 4.420 nan 0.000 0.279 79 P C -1.165 176.137 177.300 0.003 0.000 1.252 79 P CA -0.651 62.443 63.100 -0.011 0.000 0.811 79 P CB 1.289 32.987 31.700 -0.002 0.000 1.035 80 Q N 2.263 122.079 119.800 0.026 0.000 2.256 80 Q HA 0.298 4.638 4.340 -0.000 0.000 0.254 80 Q C -1.033 174.985 176.000 0.031 0.000 0.916 80 Q CA -0.511 55.311 55.803 0.031 0.000 0.932 80 Q CB 0.253 29.020 28.738 0.048 0.000 1.207 80 Q HN 0.398 nan 8.270 nan 0.000 0.426 81 N N 1.625 120.338 118.700 0.022 0.000 2.504 81 N HA 0.227 4.967 4.740 -0.000 0.000 0.280 81 N C -1.698 173.822 175.510 0.017 0.000 1.052 81 N CA -0.747 52.314 53.050 0.019 0.000 0.887 81 N CB 1.702 40.196 38.487 0.011 0.000 1.323 81 N HN 0.489 nan 8.380 nan 0.000 0.509 82 D N 1.541 121.951 120.400 0.017 0.000 2.413 82 D HA 0.304 4.944 4.640 -0.000 0.000 0.237 82 D C 0.983 177.288 176.300 0.008 0.000 1.171 82 D CA 0.468 54.475 54.000 0.013 0.000 0.839 82 D CB -0.084 40.723 40.800 0.011 0.000 0.950 82 D HN 0.871 nan 8.370 nan 0.000 0.499 83 G N 1.822 110.627 108.800 0.008 0.000 2.698 83 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.233 83 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.233 83 G C -1.261 173.641 174.900 0.004 0.000 1.352 83 G CA -0.376 44.728 45.100 0.005 0.000 0.879 83 G HN 0.130 nan 8.290 nan 0.000 0.567 84 P HA 0.062 nan 4.420 nan 0.000 0.217 84 P C 0.756 178.055 177.300 -0.001 0.000 1.150 84 P CA 1.728 64.828 63.100 0.001 0.000 0.832 84 P CB 0.082 31.782 31.700 0.001 0.000 0.787 85 S N 1.537 117.236 115.700 -0.002 0.000 2.130 85 S HA 0.299 4.769 4.470 -0.000 0.000 0.165 85 S C -2.390 172.206 174.600 -0.006 0.000 1.677 85 S CA -0.960 57.237 58.200 -0.004 0.000 1.227 85 S CB 0.666 63.863 63.200 -0.004 0.000 1.115 85 S HN 0.177 nan 8.310 nan 0.000 0.452 86 P HA 0.132 nan 4.420 nan 0.000 0.265 86 P C -0.692 176.599 177.300 -0.015 0.000 1.193 86 P CA -0.091 63.003 63.100 -0.009 0.000 0.765 86 P CB 0.635 32.328 31.700 -0.012 0.000 0.823 87 V N 3.371 123.277 119.914 -0.013 0.000 2.555 87 V HA 0.098 4.218 4.120 -0.000 0.000 0.302 87 V C 0.673 176.754 176.094 -0.023 0.000 1.038 87 V CA -0.815 61.475 62.300 -0.016 0.000 0.887 87 V CB 1.677 33.494 31.823 -0.010 0.000 0.991 87 V HN 0.468 nan 8.190 nan 0.000 0.434 88 V N 2.789 122.685 119.914 -0.031 0.000 5.691 88 V HA -0.231 3.889 4.120 -0.000 0.000 0.288 88 V C 0.553 176.612 176.094 -0.058 0.000 0.615 88 V CA 1.013 63.288 62.300 -0.041 0.000 0.619 88 V CB -1.704 30.102 31.823 -0.028 0.000 0.296 88 V HN 1.057 nan 8.190 nan 0.000 0.834 89 Q N 0.559 120.317 119.800 -0.070 0.000 2.288 89 Q HA 0.561 4.900 4.340 -0.000 0.000 0.258 89 Q C -0.050 175.844 176.000 -0.177 0.000 0.957 89 Q CA -0.462 55.283 55.803 -0.097 0.000 0.919 89 Q CB 0.991 29.685 28.738 -0.074 0.000 1.185 89 Q HN 0.745 nan 8.270 nan 0.000 0.408 90 I N 5.201 125.600 120.570 -0.285 0.000 2.365 90 I HA 0.167 4.336 4.170 -0.000 0.000 0.291 90 I C 0.022 175.689 176.117 -0.749 0.000 1.004 90 I CA -0.939 60.051 61.300 -0.517 0.000 1.311 90 I CB 0.858 38.459 38.000 -0.666 0.000 1.401 90 I HN 0.559 nan 8.210 nan 0.000 0.491 91 I N 4.639 124.866 120.570 -0.572 0.000 2.441 91 I HA 0.313 4.483 4.170 -0.000 0.000 0.287 91 I C -0.980 174.782 176.117 -0.592 0.000 1.049 91 I CA 0.058 61.091 61.300 -0.445 0.000 1.381 91 I CB -0.105 37.760 38.000 -0.225 0.000 1.409 91 I HN 0.280 nan 8.210 nan 0.000 0.523 92 Y N 3.414 123.617 120.300 -0.162 0.000 2.429 92 Y HA 0.569 5.119 4.550 -0.000 0.000 0.342 92 Y C 0.911 176.786 175.900 -0.041 0.000 1.004 92 Y CA -0.931 57.051 58.100 -0.197 0.000 1.075 92 Y CB 2.015 40.355 38.460 -0.200 0.000 1.214 92 Y HN 0.829 nan 8.280 nan 0.000 0.455 93 S N 0.723 116.546 115.700 0.205 0.000 2.608 93 S HA 0.065 4.535 4.470 -0.000 0.000 0.261 93 S C 0.934 175.660 174.600 0.209 0.000 1.314 93 S CA -0.658 57.648 58.200 0.176 0.000 0.992 93 S CB 0.959 64.264 63.200 0.175 0.000 0.935 93 S HN 0.742 nan 8.310 nan 0.000 0.564 94 E N 1.275 121.568 120.200 0.156 0.000 2.058 94 E HA -0.147 4.203 4.350 -0.000 0.000 0.194 94 E C 1.969 178.678 176.600 0.180 0.000 0.997 94 E CA 1.436 57.926 56.400 0.150 0.000 0.801 94 E CB -0.357 29.413 29.700 0.117 0.000 0.746 94 E HN 0.671 nan 8.360 nan 0.000 0.450 95 K N -0.173 120.336 120.400 0.182 0.000 2.009 95 K HA -0.163 4.157 4.320 -0.000 0.000 0.210 95 K C 2.210 178.919 176.600 0.181 0.000 1.049 95 K CA 1.282 57.679 56.287 0.185 0.000 0.929 95 K CB -0.468 32.094 32.500 0.103 0.000 0.714 95 K HN 0.058 nan 8.250 nan 0.000 0.440 96 F N 1.799 121.792 119.950 0.072 0.000 2.043 96 F HA -0.290 4.237 4.527 -0.000 0.000 0.297 96 F C 2.777 178.595 175.800 0.031 0.000 1.121 96 F CA 1.634 59.666 58.000 0.053 0.000 1.199 96 F CB -0.080 38.964 39.000 0.072 0.000 0.968 96 F HN -0.047 nan 8.300 nan 0.000 0.478 97 R N 0.210 120.925 120.500 0.358 0.000 2.127 97 R HA -0.222 4.118 4.340 -0.000 0.000 0.238 97 R C 1.895 178.296 176.300 0.168 0.000 1.134 97 R CA 2.031 58.263 56.100 0.221 0.000 0.975 97 R CB -0.621 29.796 30.300 0.195 0.000 0.865 97 R HN 0.458 nan 8.270 nan 0.000 0.447 98 D N -0.711 119.786 120.400 0.162 0.000 2.084 98 D HA -0.142 4.498 4.640 -0.000 0.000 0.194 98 D C 1.837 178.173 176.300 0.060 0.000 0.990 98 D CA 1.601 55.696 54.000 0.158 0.000 0.826 98 D CB 0.104 41.004 40.800 0.166 0.000 0.971 98 D HN 0.042 nan 8.370 nan 0.000 0.453 99 V N -0.182 119.682 119.914 -0.083 0.000 2.287 99 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 99 V C 2.053 177.879 176.094 -0.447 0.000 1.053 99 V CA 1.769 63.813 62.300 -0.427 0.000 1.027 99 V CB -0.813 30.723 31.823 -0.479 0.000 0.646 99 V HN 0.345 nan 8.190 nan 0.000 0.447 100 Y N 0.143 120.325 120.300 -0.197 0.000 2.373 100 Y HA -0.135 4.415 4.550 -0.000 0.000 0.293 100 Y C 2.364 178.247 175.900 -0.028 0.000 1.129 100 Y CA 1.381 59.420 58.100 -0.100 0.000 1.226 100 Y CB -0.288 38.094 38.460 -0.129 0.000 1.000 100 Y HN 0.312 nan 8.280 nan 0.000 0.549 101 D N -1.420 119.020 120.400 0.067 0.000 2.178 101 D HA -0.171 4.469 4.640 -0.000 0.000 0.202 101 D C 1.576 177.770 176.300 -0.177 0.000 0.974 101 D CA 1.367 55.353 54.000 -0.024 0.000 0.841 101 D CB -0.294 40.498 40.800 -0.014 0.000 0.953 101 D HN 0.339 nan 8.370 nan 0.000 0.478 102 Y N -0.826 119.347 120.300 -0.212 0.000 2.365 102 Y HA -0.003 4.547 4.550 -0.000 0.000 0.293 102 Y C 1.943 177.677 175.900 -0.276 0.000 1.119 102 Y CA 0.192 58.118 58.100 -0.290 0.000 1.203 102 Y CB -0.280 37.824 38.460 -0.594 0.000 1.026 102 Y HN -0.080 nan 8.280 nan 0.000 0.549 103 F N 1.093 120.855 119.950 -0.314 0.000 2.102 103 F HA -0.176 4.351 4.527 -0.000 0.000 0.298 103 F C 2.174 177.837 175.800 -0.228 0.000 1.105 103 F CA 1.513 59.317 58.000 -0.326 0.000 1.239 103 F CB -0.321 38.389 39.000 -0.484 0.000 0.991 103 F HN -0.172 nan 8.300 nan 0.000 0.474 104 R N 0.297 120.657 120.500 -0.233 0.000 2.091 104 R HA -0.155 4.185 4.340 -0.000 0.000 0.238 104 R C 2.463 178.574 176.300 -0.316 0.000 1.136 104 R CA 1.293 57.226 56.100 -0.278 0.000 0.959 104 R CB -0.985 29.258 30.300 -0.095 0.000 0.856 104 R HN 0.413 nan 8.270 nan 0.000 0.437 105 A N 0.818 123.485 122.820 -0.256 0.000 1.858 105 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 105 A C 2.409 179.886 177.584 -0.179 0.000 1.190 105 A CA 1.537 53.456 52.037 -0.197 0.000 0.617 105 A CB -0.713 18.169 19.000 -0.196 0.000 0.827 105 A HN 0.114 nan 8.150 nan 0.000 0.443 106 V N 0.204 120.016 119.914 -0.170 0.000 2.332 106 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 106 V C 2.505 178.373 176.094 -0.377 0.000 1.055 106 V CA 1.792 64.019 62.300 -0.123 0.000 1.038 106 V CB -0.724 31.117 31.823 0.030 0.000 0.651 106 V HN 0.580 nan 8.190 nan 0.000 0.450 107 L N 0.156 120.916 121.223 -0.772 0.000 2.017 107 L HA -0.247 4.093 4.340 -0.000 0.000 0.208 107 L C 2.590 179.171 176.870 -0.481 0.000 1.073 107 L CA 2.585 56.829 54.840 -0.994 0.000 0.745 107 L CB -0.898 40.409 42.059 -1.253 0.000 0.894 107 L HN 0.523 nan 8.230 nan 0.000 0.432 108 Q N -0.044 119.551 119.800 -0.340 0.000 2.234 108 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 108 Q C 1.570 177.500 176.000 -0.117 0.000 0.980 108 Q CA 1.495 57.187 55.803 -0.185 0.000 0.869 108 Q CB 0.075 28.724 28.738 -0.148 0.000 0.912 108 Q HN 0.484 nan 8.270 nan 0.000 0.436 109 R N 0.086 120.521 120.500 -0.110 0.000 2.393 109 R HA 0.057 4.397 4.340 -0.000 0.000 0.244 109 R C -0.168 176.131 176.300 -0.001 0.000 0.920 109 R CA 0.418 56.493 56.100 -0.041 0.000 1.076 109 R CB 0.266 30.553 30.300 -0.021 0.000 1.119 109 R HN 0.166 nan 8.270 nan 0.000 0.524 110 D N 3.007 123.397 120.400 -0.016 0.000 2.702 110 D HA -0.209 4.431 4.640 -0.000 0.000 0.233 110 D C -0.396 176.015 176.300 0.184 0.000 1.164 110 D CA 0.850 54.918 54.000 0.114 0.000 0.638 110 D CB -0.763 40.101 40.800 0.106 0.000 1.041 110 D HN 0.483 nan 8.370 nan 0.000 0.422 111 E N 0.655 120.965 120.200 0.183 0.000 2.159 111 E HA -0.007 4.343 4.350 -0.000 0.000 0.272 111 E C 0.160 176.902 176.600 0.237 0.000 1.138 111 E CA -0.401 56.104 56.400 0.175 0.000 0.915 111 E CB 0.396 30.180 29.700 0.139 0.000 1.028 111 E HN 0.051 nan 8.360 nan 0.000 0.423 112 R N 3.301 123.872 120.500 0.119 0.000 4.680 112 R HA 0.093 4.433 4.340 -0.000 0.000 0.222 112 R C -0.066 176.245 176.300 0.018 0.000 1.803 112 R CA -0.079 56.042 56.100 0.034 0.000 1.560 112 R CB -0.780 29.513 30.300 -0.011 0.000 1.412 112 R HN 0.449 nan 8.270 nan 0.000 0.815 113 S N -1.276 114.463 115.700 0.065 0.000 2.730 113 S HA 0.300 4.770 4.470 -0.000 0.000 0.284 113 S C 0.929 175.570 174.600 0.068 0.000 1.153 113 S CA -0.818 57.405 58.200 0.037 0.000 0.995 113 S CB 2.158 65.368 63.200 0.017 0.000 1.058 113 S HN 0.145 nan 8.310 nan 0.000 0.552 114 E N 0.746 120.972 120.200 0.044 0.000 2.216 114 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 114 E C 2.209 178.922 176.600 0.189 0.000 0.988 114 E CA 0.678 57.135 56.400 0.095 0.000 0.834 114 E CB -0.131 29.596 29.700 0.044 0.000 0.772 114 E HN 0.809 nan 8.360 nan 0.000 0.479 115 R N 0.088 120.657 120.500 0.116 0.000 2.115 115 R HA 0.119 4.459 4.340 -0.000 0.000 0.226 115 R C 2.203 178.787 176.300 0.472 0.000 1.100 115 R CA 1.163 57.378 56.100 0.192 0.000 0.980 115 R CB -0.410 29.732 30.300 -0.264 0.000 0.875 115 R HN -0.019 nan 8.270 nan 0.000 0.445 116 A N 1.378 124.435 122.820 0.395 0.000 1.873 116 A HA -0.135 4.185 4.320 -0.000 0.000 0.215 116 A C 2.003 179.816 177.584 0.381 0.000 1.186 116 A CA 1.091 53.425 52.037 0.496 0.000 0.616 116 A CB -0.728 18.548 19.000 0.461 0.000 0.823 116 A HN 0.442 nan 8.150 nan 0.000 0.442 117 F N 1.480 121.509 119.950 0.132 0.000 2.126 117 F HA -0.200 4.327 4.527 -0.000 0.000 0.299 117 F C 2.452 178.270 175.800 0.030 0.000 1.096 117 F CA 2.271 60.288 58.000 0.028 0.000 1.255 117 F CB -0.310 38.672 39.000 -0.029 0.000 0.997 117 F HN 0.099 nan 8.300 nan 0.000 0.479 118 K N 0.159 120.621 120.400 0.103 0.000 2.148 118 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 118 K C 1.906 178.507 176.600 0.001 0.000 1.050 118 K CA 1.043 57.330 56.287 0.000 0.000 0.942 118 K CB -1.152 31.472 32.500 0.207 0.000 0.724 118 K HN 0.430 nan 8.250 nan 0.000 0.446 119 L N 1.744 123.048 121.223 0.133 0.000 2.083 119 L HA -0.142 4.197 4.340 -0.000 0.000 0.209 119 L C 2.436 179.189 176.870 -0.195 0.000 1.083 119 L CA 2.639 57.469 54.840 -0.016 0.000 0.752 119 L CB -1.264 40.779 42.059 -0.026 0.000 0.899 119 L HN 0.529 nan 8.230 nan 0.000 0.433 120 T N -3.103 111.348 114.554 -0.171 0.000 2.833 120 T HA -0.257 4.093 4.350 -0.000 0.000 0.269 120 T C 2.119 176.543 174.700 -0.461 0.000 1.054 120 T CA 1.290 63.196 62.100 -0.323 0.000 1.135 120 T CB -0.600 68.112 68.868 -0.259 0.000 0.869 120 T HN 0.409 nan 8.240 nan 0.000 0.466 121 R N 0.955 121.186 120.500 -0.448 0.000 2.096 121 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 121 R C 1.717 177.855 176.300 -0.269 0.000 1.127 121 R CA 1.825 57.688 56.100 -0.395 0.000 0.968 121 R CB -0.337 29.720 30.300 -0.404 0.000 0.861 121 R HN 0.427 nan 8.270 nan 0.000 0.440 122 D N -0.160 120.089 120.400 -0.252 0.000 2.137 122 D HA -0.038 4.602 4.640 -0.000 0.000 0.202 122 D C 1.675 177.743 176.300 -0.386 0.000 0.970 122 D CA 1.258 55.122 54.000 -0.227 0.000 0.837 122 D CB -0.168 40.567 40.800 -0.108 0.000 0.981 122 D HN 0.273 nan 8.370 nan 0.000 0.475 123 A N 0.724 123.202 122.820 -0.569 0.000 1.933 123 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 123 A C 2.315 179.621 177.584 -0.463 0.000 1.175 123 A CA 0.870 52.426 52.037 -0.802 0.000 0.628 123 A CB -0.672 17.607 19.000 -1.202 0.000 0.814 123 A HN 0.202 nan 8.150 nan 0.000 0.444 124 I N -0.853 119.441 120.570 -0.460 0.000 2.439 124 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 124 I C 2.511 178.521 176.117 -0.178 0.000 1.139 124 I CA 1.523 62.595 61.300 -0.380 0.000 1.438 124 I CB -0.232 37.428 38.000 -0.566 0.000 1.085 124 I HN 0.525 nan 8.210 nan 0.000 0.427 125 E N 1.304 121.401 120.200 -0.171 0.000 2.150 125 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 125 E C 2.324 178.866 176.600 -0.097 0.000 0.985 125 E CA 0.884 57.224 56.400 -0.101 0.000 0.814 125 E CB 0.120 29.760 29.700 -0.101 0.000 0.752 125 E HN 0.475 nan 8.360 nan 0.000 0.466 126 L N 0.071 121.184 121.223 -0.184 0.000 2.156 126 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 126 L C 0.829 177.711 176.870 0.020 0.000 1.095 126 L CA 0.545 55.254 54.840 -0.218 0.000 0.770 126 L CB 0.063 41.675 42.059 -0.744 0.000 0.914 126 L HN 0.098 nan 8.230 nan 0.000 0.439 127 N N -0.799 117.913 118.700 0.020 0.000 2.932 127 N HA 0.194 4.934 4.740 -0.000 0.000 0.242 127 N C 0.019 175.581 175.510 0.087 0.000 1.351 127 N CA 0.161 53.275 53.050 0.107 0.000 0.785 127 N CB 1.111 39.684 38.487 0.142 0.000 1.501 127 N HN 0.015 nan 8.380 nan 0.000 0.584 128 A N 1.855 124.756 122.820 0.135 0.000 2.248 128 A HA 0.267 4.587 4.320 -0.000 0.000 0.210 128 A C 1.640 179.475 177.584 0.418 0.000 1.174 128 A CA 1.220 53.437 52.037 0.300 0.000 0.750 128 A CB -0.239 18.932 19.000 0.285 0.000 0.780 128 A HN 0.666 nan 8.150 nan 0.000 0.478 129 A N -0.402 122.573 122.820 0.259 0.000 2.275 129 A HA 0.107 4.427 4.320 -0.000 0.000 0.212 129 A C 0.973 178.717 177.584 0.268 0.000 1.201 129 A CA -0.171 52.022 52.037 0.260 0.000 0.843 129 A CB -0.281 18.835 19.000 0.193 0.000 0.873 129 A HN 0.397 nan 8.150 nan 0.000 0.492 130 N N 1.052 119.871 118.700 0.198 0.000 2.421 130 N HA 0.057 4.797 4.740 -0.000 0.000 0.260 130 N C 0.784 176.404 175.510 0.184 0.000 1.173 130 N CA -0.155 52.931 53.050 0.060 0.000 0.960 130 N CB 0.179 38.635 38.487 -0.053 0.000 1.273 130 N HN 0.528 nan 8.380 nan 0.000 0.497 131 Y N 2.162 122.634 120.300 0.287 0.000 2.256 131 Y HA -0.094 4.456 4.550 -0.000 0.000 0.288 131 Y C 1.821 177.944 175.900 0.371 0.000 1.155 131 Y CA 0.991 59.299 58.100 0.346 0.000 1.203 131 Y CB -0.909 37.680 38.460 0.215 0.000 0.980 131 Y HN 0.222 nan 8.280 nan 0.000 0.530 132 T N 0.570 115.078 114.554 -0.077 0.000 2.777 132 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 132 T C 2.067 176.983 174.700 0.359 0.000 1.040 132 T CA 1.665 63.885 62.100 0.199 0.000 1.141 132 T CB -0.655 68.242 68.868 0.048 0.000 0.868 132 T HN 0.289 nan 8.240 nan 0.000 0.444 133 V N -0.084 119.917 119.914 0.145 0.000 2.287 133 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 133 V C 2.078 178.214 176.094 0.070 0.000 1.053 133 V CA 1.543 63.822 62.300 -0.035 0.000 1.027 133 V CB -0.714 30.784 31.823 -0.542 0.000 0.646 133 V HN 0.612 nan 8.190 nan 0.000 0.447 134 W N -0.606 120.782 121.300 0.146 0.000 2.363 134 W HA -0.173 4.487 4.660 -0.000 0.000 0.296 134 W C 2.658 179.346 176.519 0.283 0.000 1.212 134 W CA 1.642 59.062 57.345 0.125 0.000 1.260 134 W CB -0.535 28.986 29.460 0.102 0.000 1.131 134 W HN 0.388 nan 8.180 nan 0.000 0.530 135 H N -0.938 118.442 119.070 0.518 0.000 2.321 135 H HA -0.253 4.303 4.556 -0.000 0.000 0.300 135 H C 1.957 177.549 175.328 0.441 0.000 1.087 135 H CA 2.095 58.420 56.048 0.461 0.000 1.319 135 H CB -0.979 29.043 29.762 0.432 0.000 1.379 135 H HN 0.095 nan 8.280 nan 0.000 0.501 136 F N 1.437 121.454 119.950 0.112 0.000 2.126 136 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 136 F C 2.810 178.677 175.800 0.112 0.000 1.096 136 F CA 1.873 59.893 58.000 0.034 0.000 1.255 136 F CB -0.472 38.643 39.000 0.192 0.000 0.997 136 F HN 0.128 nan 8.300 nan 0.000 0.479 137 R N 0.198 120.796 120.500 0.163 0.000 2.105 137 R HA -0.157 4.182 4.340 -0.000 0.000 0.239 137 R C 2.436 178.873 176.300 0.229 0.000 1.135 137 R CA 1.501 57.670 56.100 0.115 0.000 0.967 137 R CB -0.220 30.112 30.300 0.054 0.000 0.861 137 R HN 0.262 nan 8.270 nan 0.000 0.442 138 R N -0.331 120.356 120.500 0.312 0.000 2.092 138 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 138 R C 2.262 178.729 176.300 0.278 0.000 1.119 138 R CA 1.280 57.642 56.100 0.438 0.000 0.970 138 R CB -0.140 30.453 30.300 0.487 0.000 0.864 138 R HN 0.102 nan 8.270 nan 0.000 0.440 139 V N 1.636 121.565 119.914 0.025 0.000 2.287 139 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 139 V C 2.299 178.316 176.094 -0.129 0.000 1.053 139 V CA 1.701 63.951 62.300 -0.083 0.000 1.027 139 V CB -0.400 31.297 31.823 -0.210 0.000 0.646 139 V HN 0.300 nan 8.190 nan 0.000 0.447 140 L N -0.931 120.158 121.223 -0.222 0.000 2.056 140 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 140 L C 2.441 179.234 176.870 -0.129 0.000 1.078 140 L CA 1.350 56.073 54.840 -0.194 0.000 0.749 140 L CB -0.595 41.382 42.059 -0.138 0.000 0.901 140 L HN 0.295 nan 8.230 nan 0.000 0.433 141 L N 0.007 121.238 121.223 0.015 0.000 2.043 141 L HA -0.315 4.025 4.340 -0.000 0.000 0.212 141 L C 3.373 180.186 176.870 -0.095 0.000 1.075 141 L CA 1.943 56.786 54.840 0.005 0.000 0.752 141 L CB -0.851 41.397 42.059 0.314 0.000 0.891 141 L HN 0.321 nan 8.230 nan 0.000 0.432 142 R N -0.399 120.037 120.500 -0.106 0.000 2.055 142 R HA -0.094 4.246 4.340 -0.000 0.000 0.228 142 R C 2.271 178.471 176.300 -0.166 0.000 1.143 142 R CA 1.610 57.582 56.100 -0.213 0.000 0.945 142 R CB -1.605 28.552 30.300 -0.238 0.000 0.841 142 R HN 0.293 nan 8.270 nan 0.000 0.429 143 S N 1.187 116.806 115.700 -0.134 0.000 2.372 143 S HA -0.100 4.370 4.470 -0.000 0.000 0.227 143 S C 1.861 176.382 174.600 -0.132 0.000 1.044 143 S CA 1.758 59.887 58.200 -0.117 0.000 1.050 143 S CB -0.298 62.838 63.200 -0.106 0.000 0.901 143 S HN 0.470 nan 8.310 nan 0.000 0.447 144 L N 0.956 122.075 121.223 -0.173 0.000 2.612 144 L HA 0.177 4.517 4.340 -0.000 0.000 0.230 144 L C 0.205 176.959 176.870 -0.194 0.000 1.140 144 L CA 0.041 54.765 54.840 -0.194 0.000 0.896 144 L CB -0.630 41.262 42.059 -0.279 0.000 1.065 144 L HN 0.294 nan 8.230 nan 0.000 0.447 145 Q N 1.180 120.875 119.800 -0.174 0.000 2.431 145 Q HA -0.176 4.164 4.340 -0.000 0.000 0.344 145 Q C -0.280 175.626 176.000 -0.156 0.000 1.384 145 Q CA 0.595 56.306 55.803 -0.154 0.000 0.984 145 Q CB -0.816 27.849 28.738 -0.122 0.000 1.204 145 Q HN 0.369 nan 8.270 nan 0.000 0.392 146 K N 0.968 121.252 120.400 -0.195 0.000 2.219 146 K HA 0.088 4.408 4.320 -0.000 0.000 0.258 146 K C 0.131 176.677 176.600 -0.089 0.000 1.008 146 K CA -0.455 55.712 56.287 -0.201 0.000 0.928 146 K CB 0.426 32.723 32.500 -0.339 0.000 0.983 146 K HN 0.139 nan 8.250 nan 0.000 0.484 147 D N 2.270 122.632 120.400 -0.063 0.000 2.342 147 D HA -0.007 4.632 4.640 -0.000 0.000 0.260 147 D C 1.016 177.335 176.300 0.031 0.000 1.278 147 D CA 0.140 54.131 54.000 -0.016 0.000 0.910 147 D CB 0.187 40.978 40.800 -0.015 0.000 1.079 147 D HN 0.357 nan 8.370 nan 0.000 0.496 148 L N 2.778 124.034 121.223 0.056 0.000 2.191 148 L HA -0.175 4.165 4.340 -0.000 0.000 0.212 148 L C 2.088 179.004 176.870 0.077 0.000 1.103 148 L CA 0.747 55.652 54.840 0.109 0.000 0.769 148 L CB -0.226 41.927 42.059 0.156 0.000 0.908 148 L HN 0.439 nan 8.230 nan 0.000 0.438 149 Q N 0.177 120.004 119.800 0.046 0.000 2.224 149 Q HA -0.214 4.126 4.340 -0.000 0.000 0.203 149 Q C 1.959 177.977 176.000 0.030 0.000 0.970 149 Q CA 1.286 57.104 55.803 0.025 0.000 0.865 149 Q CB 0.068 28.813 28.738 0.012 0.000 0.922 149 Q HN 0.261 nan 8.270 nan 0.000 0.445 150 E N 0.052 120.278 120.200 0.044 0.000 2.072 150 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 150 E C 1.597 178.260 176.600 0.105 0.000 0.982 150 E CA 1.254 57.687 56.400 0.055 0.000 0.803 150 E CB -0.141 29.584 29.700 0.042 0.000 0.755 150 E HN 0.330 nan 8.360 nan 0.000 0.453 151 E N -0.610 119.675 120.200 0.143 0.000 2.153 151 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 151 E C 1.767 178.477 176.600 0.183 0.000 0.988 151 E CA 1.095 57.640 56.400 0.240 0.000 0.811 151 E CB -0.126 29.741 29.700 0.277 0.000 0.746 151 E HN 0.205 nan 8.360 nan 0.000 0.466 152 M N 0.590 120.228 119.600 0.063 0.000 2.159 152 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 152 M C 1.532 177.790 176.300 -0.071 0.000 1.063 152 M CA 1.174 56.446 55.300 -0.046 0.000 1.110 152 M CB -0.969 31.588 32.600 -0.072 0.000 1.374 152 M HN 0.178 nan 8.290 nan 0.000 0.411 153 N N -0.407 118.292 118.700 -0.001 0.000 2.142 153 N HA -0.181 4.558 4.740 -0.000 0.000 0.186 153 N C 1.718 177.250 175.510 0.037 0.000 1.023 153 N CA 1.093 54.140 53.050 -0.004 0.000 0.852 153 N CB -0.706 37.797 38.487 0.027 0.000 0.998 153 N HN 0.362 nan 8.380 nan 0.000 0.424 154 Y N 1.762 122.050 120.300 -0.021 0.000 2.070 154 Y HA -0.153 4.397 4.550 -0.000 0.000 0.280 154 Y C 2.331 178.228 175.900 -0.006 0.000 1.148 154 Y CA 1.128 59.230 58.100 0.004 0.000 1.125 154 Y CB -0.749 37.742 38.460 0.053 0.000 0.975 154 Y HN -0.083 nan 8.280 nan 0.000 0.492 155 I N 0.406 120.896 120.570 -0.134 0.000 2.361 155 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 155 I C 2.235 178.121 176.117 -0.385 0.000 1.133 155 I CA 1.223 62.345 61.300 -0.297 0.000 1.413 155 I CB -0.628 37.285 38.000 -0.145 0.000 1.073 155 I HN 0.384 nan 8.210 nan 0.000 0.424 156 I N 0.047 120.403 120.570 -0.357 0.000 2.226 156 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 156 I C 2.514 178.538 176.117 -0.155 0.000 1.100 156 I CA 1.311 62.373 61.300 -0.395 0.000 1.374 156 I CB -0.646 37.146 38.000 -0.347 0.000 1.057 156 I HN 0.274 nan 8.210 nan 0.000 0.413 157 A N 1.129 123.861 122.820 -0.148 0.000 1.897 157 A HA -0.134 4.186 4.320 -0.000 0.000 0.215 157 A C 2.238 179.733 177.584 -0.149 0.000 1.181 157 A CA 1.052 53.029 52.037 -0.100 0.000 0.620 157 A CB -0.495 18.465 19.000 -0.066 0.000 0.821 157 A HN 0.255 nan 8.150 nan 0.000 0.443 158 I N 0.239 120.648 120.570 -0.269 0.000 2.163 158 I HA -0.263 3.907 4.170 -0.000 0.000 0.243 158 I C 2.432 178.415 176.117 -0.225 0.000 1.085 158 I CA 1.567 62.709 61.300 -0.264 0.000 1.347 158 I CB -1.126 36.657 38.000 -0.361 0.000 1.044 158 I HN 0.313 nan 8.210 nan 0.000 0.408 159 I N 0.573 120.966 120.570 -0.295 0.000 2.361 159 I HA -0.269 3.901 4.170 -0.000 0.000 0.251 159 I C 2.372 178.374 176.117 -0.193 0.000 1.133 159 I CA 1.213 62.300 61.300 -0.354 0.000 1.413 159 I CB -0.348 37.324 38.000 -0.545 0.000 1.073 159 I HN 0.282 nan 8.210 nan 0.000 0.424 160 E N 0.700 120.843 120.200 -0.096 0.000 2.153 160 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 160 E C 2.349 178.915 176.600 -0.055 0.000 0.988 160 E CA 1.456 57.821 56.400 -0.059 0.000 0.811 160 E CB -0.071 29.618 29.700 -0.018 0.000 0.746 160 E HN 0.638 nan 8.360 nan 0.000 0.466 161 E N 1.017 121.179 120.200 -0.064 0.000 2.170 161 E HA -0.062 4.288 4.350 -0.000 0.000 0.191 161 E C 0.914 177.492 176.600 -0.037 0.000 0.981 161 E CA 0.685 57.060 56.400 -0.042 0.000 0.830 161 E CB -0.125 29.551 29.700 -0.040 0.000 0.775 161 E HN 0.236 nan 8.360 nan 0.000 0.470 162 Q N -0.202 119.560 119.800 -0.065 0.000 3.075 162 Q HA 0.170 4.510 4.340 -0.000 0.000 0.318 162 Q C -2.205 173.748 176.000 -0.078 0.000 0.907 162 Q CA -1.441 54.331 55.803 -0.052 0.000 0.882 162 Q CB 1.984 30.697 28.738 -0.042 0.000 1.386 162 Q HN 0.306 nan 8.270 nan 0.000 0.408 163 P HA -0.113 nan 4.420 nan 0.000 0.234 163 P C 0.305 177.713 177.300 0.181 0.000 1.167 163 P CA 0.777 63.930 63.100 0.089 0.000 0.763 163 P CB 0.428 32.188 31.700 0.101 0.000 0.835 164 K N -0.316 120.090 120.400 0.010 0.000 2.455 164 K HA 0.147 4.467 4.320 -0.000 0.000 0.206 164 K C 0.471 176.886 176.600 -0.308 0.000 1.027 164 K CA -0.323 55.898 56.287 -0.110 0.000 1.113 164 K CB 0.003 32.532 32.500 0.047 0.000 0.850 164 K HN 0.113 nan 8.250 nan 0.000 0.503 165 N N 0.598 119.155 118.700 -0.238 0.000 2.434 165 N HA 0.050 4.790 4.740 -0.000 0.000 0.272 165 N C 0.529 175.934 175.510 -0.175 0.000 1.040 165 N CA 0.020 52.990 53.050 -0.133 0.000 0.956 165 N CB 0.610 39.064 38.487 -0.054 0.000 1.108 165 N HN -0.068 nan 8.380 nan 0.000 0.481 166 Y N 2.536 122.829 120.300 -0.012 0.000 2.163 166 Y HA -0.173 4.376 4.550 -0.000 0.000 0.288 166 Y C 2.107 178.044 175.900 0.062 0.000 1.136 166 Y CA 1.395 59.551 58.100 0.093 0.000 1.147 166 Y CB 0.102 38.642 38.460 0.133 0.000 0.987 166 Y HN 0.571 nan 8.280 nan 0.000 0.509 167 Q N -0.238 119.651 119.800 0.149 0.000 2.135 167 Q HA -0.158 4.182 4.340 -0.000 0.000 0.204 167 Q C 2.518 178.263 176.000 -0.425 0.000 0.981 167 Q CA 1.993 57.763 55.803 -0.057 0.000 0.856 167 Q CB -0.960 27.755 28.738 -0.038 0.000 0.902 167 Q HN 0.562 nan 8.270 nan 0.000 0.425 168 V N -3.459 116.161 119.914 -0.491 0.000 2.427 168 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 168 V C 1.624 177.417 176.094 -0.502 0.000 1.051 168 V CA 1.368 63.234 62.300 -0.724 0.000 1.048 168 V CB -1.022 30.432 31.823 -0.615 0.000 0.666 168 V HN 0.343 nan 8.190 nan 0.000 0.456 169 W N 0.293 121.428 121.300 -0.275 0.000 2.418 169 W HA 0.011 4.671 4.660 -0.000 0.000 0.292 169 W C 2.688 179.113 176.519 -0.158 0.000 1.213 169 W CA 1.490 58.705 57.345 -0.217 0.000 1.283 169 W CB -0.515 28.874 29.460 -0.118 0.000 1.119 169 W HN 0.448 nan 8.180 nan 0.000 0.542 170 H N -1.351 117.743 119.070 0.039 0.000 2.353 170 H HA -0.230 4.326 4.556 -0.000 0.000 0.300 170 H C 2.093 177.340 175.328 -0.133 0.000 1.090 170 H CA 2.489 58.517 56.048 -0.033 0.000 1.327 170 H CB -0.603 29.159 29.762 -0.001 0.000 1.383 170 H HN 0.161 nan 8.280 nan 0.000 0.508 171 H N 0.378 119.188 119.070 -0.433 0.000 2.319 171 H HA -0.086 4.470 4.556 -0.000 0.000 0.299 171 H C 2.633 177.688 175.328 -0.456 0.000 1.092 171 H CA 2.146 57.888 56.048 -0.510 0.000 1.302 171 H CB -0.159 29.219 29.762 -0.640 0.000 1.373 171 H HN 0.282 nan 8.280 nan 0.000 0.497 172 R N 0.241 120.501 120.500 -0.399 0.000 2.105 172 R HA -0.149 4.190 4.340 -0.000 0.000 0.239 172 R C 2.547 178.684 176.300 -0.272 0.000 1.135 172 R CA 1.659 57.529 56.100 -0.383 0.000 0.967 172 R CB -0.184 29.857 30.300 -0.433 0.000 0.861 172 R HN 0.318 nan 8.270 nan 0.000 0.442 173 R N 0.005 120.364 120.500 -0.236 0.000 2.096 173 R HA -0.086 4.254 4.340 -0.000 0.000 0.235 173 R C 2.068 178.094 176.300 -0.456 0.000 1.127 173 R CA 1.472 57.374 56.100 -0.331 0.000 0.968 173 R CB -0.093 29.889 30.300 -0.531 0.000 0.861 173 R HN 0.122 nan 8.270 nan 0.000 0.440 174 V N 1.373 120.919 119.914 -0.614 0.000 2.343 174 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 174 V C 2.355 177.928 176.094 -0.869 0.000 1.051 174 V CA 1.639 63.484 62.300 -0.759 0.000 1.036 174 V CB -0.382 30.869 31.823 -0.954 0.000 0.654 174 V HN 0.342 nan 8.190 nan 0.000 0.451 175 L N -0.463 120.316 121.223 -0.740 0.000 2.017 175 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 175 L C 2.500 179.309 176.870 -0.103 0.000 1.073 175 L CA 1.309 55.878 54.840 -0.451 0.000 0.745 175 L CB -0.734 41.114 42.059 -0.352 0.000 0.894 175 L HN 0.197 nan 8.230 nan 0.000 0.432 176 V N -0.105 119.791 119.914 -0.030 0.000 2.392 176 V HA -0.277 3.842 4.120 -0.000 0.000 0.249 176 V C 2.361 178.653 176.094 0.331 0.000 1.059 176 V CA 1.771 64.168 62.300 0.161 0.000 1.051 176 V CB -0.534 31.477 31.823 0.314 0.000 0.658 176 V HN 0.467 nan 8.190 nan 0.000 0.455 177 E N -1.062 119.337 120.200 0.331 0.000 2.047 177 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 177 E C 2.130 178.973 176.600 0.406 0.000 0.987 177 E CA 1.558 58.208 56.400 0.416 0.000 0.799 177 E CB -0.193 29.674 29.700 0.279 0.000 0.752 177 E HN 0.643 nan 8.360 nan 0.000 0.449 178 W N 0.946 122.322 121.300 0.127 0.000 2.333 178 W HA -0.114 4.545 4.660 -0.000 0.000 0.316 178 W C 2.055 178.623 176.519 0.081 0.000 1.215 178 W CA 0.777 58.171 57.345 0.080 0.000 1.278 178 W CB -0.975 28.506 29.460 0.035 0.000 1.154 178 W HN 0.095 nan 8.180 nan 0.000 0.486 179 L N 0.350 121.767 121.223 0.323 0.000 2.376 179 L HA -0.076 4.264 4.340 -0.000 0.000 0.219 179 L C 1.230 178.205 176.870 0.175 0.000 1.133 179 L CA 0.783 55.738 54.840 0.191 0.000 0.816 179 L CB -0.704 41.427 42.059 0.120 0.000 0.933 179 L HN -0.115 nan 8.230 nan 0.000 0.449 180 K N 0.688 121.243 120.400 0.260 0.000 3.016 180 K HA -0.227 4.093 4.320 -0.000 0.000 0.262 180 K C -0.245 176.465 176.600 0.184 0.000 1.043 180 K CA 0.841 57.340 56.287 0.353 0.000 0.761 180 K CB -1.697 30.964 32.500 0.268 0.000 1.230 180 K HN 0.373 nan 8.250 nan 0.000 0.485 181 D N 0.227 120.620 120.400 -0.012 0.000 2.462 181 D HA 0.251 4.890 4.640 -0.000 0.000 0.245 181 D C -1.722 174.359 176.300 -0.366 0.000 1.122 181 D CA -1.966 51.941 54.000 -0.155 0.000 0.864 181 D CB 1.270 42.035 40.800 -0.059 0.000 1.098 181 D HN -0.074 nan 8.370 nan 0.000 0.541 182 P HA 0.046 nan 4.420 nan 0.000 0.267 182 P C 0.980 178.093 177.300 -0.313 0.000 1.289 182 P CA 0.010 62.725 63.100 -0.642 0.000 0.866 182 P CB 0.319 31.308 31.700 -1.186 0.000 1.309 183 S N 0.821 116.390 115.700 -0.219 0.000 2.407 183 S HA -0.264 4.206 4.470 -0.000 0.000 0.235 183 S C 1.876 176.420 174.600 -0.092 0.000 1.036 183 S CA 1.347 59.469 58.200 -0.130 0.000 1.013 183 S CB -1.116 62.029 63.200 -0.091 0.000 0.820 183 S HN 0.301 nan 8.310 nan 0.000 0.476 184 Q N 0.088 119.838 119.800 -0.084 0.000 2.339 184 Q HA 0.089 4.429 4.340 -0.000 0.000 0.205 184 Q C 1.969 177.980 176.000 0.018 0.000 0.925 184 Q CA 0.453 56.233 55.803 -0.039 0.000 0.898 184 Q CB -0.061 28.642 28.738 -0.059 0.000 1.013 184 Q HN 0.476 nan 8.270 nan 0.000 0.504 185 E N 1.713 121.919 120.200 0.010 0.000 2.035 185 E HA -0.218 4.132 4.350 -0.000 0.000 0.204 185 E C 2.092 178.756 176.600 0.107 0.000 1.025 185 E CA 1.211 57.684 56.400 0.122 0.000 0.835 185 E CB -0.547 29.192 29.700 0.066 0.000 0.764 185 E HN 0.355 nan 8.360 nan 0.000 0.457 186 L N 0.579 121.784 121.223 -0.030 0.000 2.081 186 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 186 L C 2.681 179.470 176.870 -0.136 0.000 1.080 186 L CA 1.599 56.365 54.840 -0.123 0.000 0.754 186 L CB -0.445 41.505 42.059 -0.182 0.000 0.893 186 L HN 0.233 nan 8.230 nan 0.000 0.433 187 E N 0.023 120.189 120.200 -0.057 0.000 2.072 187 E HA -0.240 4.110 4.350 -0.000 0.000 0.190 187 E C 2.162 178.764 176.600 0.005 0.000 0.982 187 E CA 0.908 57.283 56.400 -0.041 0.000 0.803 187 E CB -0.090 29.605 29.700 -0.008 0.000 0.755 187 E HN 0.347 nan 8.360 nan 0.000 0.453 188 F N 1.614 121.526 119.950 -0.063 0.000 2.095 188 F HA -0.185 4.342 4.527 -0.000 0.000 0.298 188 F C 1.895 177.678 175.800 -0.029 0.000 1.104 188 F CA 1.606 59.576 58.000 -0.049 0.000 1.232 188 F CB -0.319 38.653 39.000 -0.047 0.000 0.987 188 F HN 0.007 nan 8.300 nan 0.000 0.475 189 I N 0.445 120.911 120.570 -0.173 0.000 2.226 189 I HA -0.309 3.861 4.170 -0.000 0.000 0.245 189 I C 2.702 178.632 176.117 -0.311 0.000 1.100 189 I CA 1.216 62.357 61.300 -0.264 0.000 1.374 189 I CB -1.024 36.923 38.000 -0.088 0.000 1.057 189 I HN 0.275 nan 8.210 nan 0.000 0.413 190 A N 0.532 123.205 122.820 -0.246 0.000 1.940 190 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 190 A C 1.932 179.443 177.584 -0.121 0.000 1.176 190 A CA 2.058 54.005 52.037 -0.150 0.000 0.631 190 A CB -0.521 18.404 19.000 -0.124 0.000 0.814 190 A HN 0.371 nan 8.150 nan 0.000 0.446 191 D N 0.049 120.344 120.400 -0.175 0.000 2.103 191 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 191 D C 1.929 178.111 176.300 -0.197 0.000 0.978 191 D CA 0.912 54.819 54.000 -0.154 0.000 0.829 191 D CB -0.289 40.427 40.800 -0.141 0.000 0.981 191 D HN 0.329 nan 8.370 nan 0.000 0.464 192 I N 1.090 121.458 120.570 -0.337 0.000 2.226 192 I HA -0.185 3.984 4.170 -0.000 0.000 0.245 192 I C 2.447 178.471 176.117 -0.156 0.000 1.100 192 I CA 0.716 61.858 61.300 -0.263 0.000 1.374 192 I CB -0.929 36.887 38.000 -0.306 0.000 1.057 192 I HN 0.055 nan 8.210 nan 0.000 0.413 193 L N 0.426 121.532 121.223 -0.195 0.000 2.450 193 L HA -0.178 4.162 4.340 -0.000 0.000 0.224 193 L C 2.089 178.926 176.870 -0.056 0.000 1.149 193 L CA 0.670 55.415 54.840 -0.159 0.000 0.816 193 L CB -0.580 41.331 42.059 -0.246 0.000 0.932 193 L HN 0.359 nan 8.230 nan 0.000 0.449 194 N N 0.293 118.960 118.700 -0.055 0.000 2.416 194 N HA -0.138 4.602 4.740 -0.000 0.000 0.177 194 N C 1.732 177.236 175.510 -0.010 0.000 1.036 194 N CA 0.815 53.854 53.050 -0.020 0.000 0.901 194 N CB 0.265 38.740 38.487 -0.021 0.000 0.976 194 N HN 0.620 nan 8.380 nan 0.000 0.444 195 Q N -0.715 119.073 119.800 -0.020 0.000 2.402 195 Q HA 0.073 4.413 4.340 -0.000 0.000 0.206 195 Q C -0.614 175.396 176.000 0.017 0.000 0.919 195 Q CA 0.578 56.379 55.803 -0.003 0.000 0.923 195 Q CB 0.556 29.288 28.738 -0.010 0.000 1.048 195 Q HN -0.104 nan 8.270 nan 0.000 0.515 196 D N -0.382 120.030 120.400 0.019 0.000 2.312 196 D HA 0.228 4.868 4.640 -0.000 0.000 0.229 196 D C -0.350 175.990 176.300 0.067 0.000 1.337 196 D CA -0.037 53.993 54.000 0.050 0.000 0.964 196 D CB 1.029 41.866 40.800 0.061 0.000 1.456 196 D HN 0.096 nan 8.370 nan 0.000 0.547 197 A N 3.323 126.203 122.820 0.100 0.000 2.259 197 A HA -0.070 4.250 4.320 -0.000 0.000 0.212 197 A C 1.367 179.175 177.584 0.373 0.000 1.178 197 A CA 0.927 53.073 52.037 0.182 0.000 0.734 197 A CB 0.012 19.109 19.000 0.163 0.000 0.774 197 A HN 0.446 nan 8.150 nan 0.000 0.481 198 K N -0.288 120.280 120.400 0.280 0.000 2.413 198 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 198 K C 0.080 176.863 176.600 0.305 0.000 1.041 198 K CA -0.431 56.050 56.287 0.325 0.000 1.082 198 K CB 0.232 32.842 32.500 0.183 0.000 0.871 198 K HN 0.282 nan 8.250 nan 0.000 0.535 199 N N 1.587 120.414 118.700 0.211 0.000 2.394 199 N HA -0.141 4.599 4.740 -0.000 0.000 0.277 199 N C 0.502 176.090 175.510 0.131 0.000 1.346 199 N CA 0.486 53.615 53.050 0.132 0.000 0.910 199 N CB 0.171 38.684 38.487 0.045 0.000 1.201 199 N HN 0.181 nan 8.380 nan 0.000 0.488 200 Y N 4.651 124.933 120.300 -0.030 0.000 2.207 200 Y HA -0.249 4.301 4.550 -0.000 0.000 0.287 200 Y C 2.074 177.790 175.900 -0.307 0.000 1.156 200 Y CA 1.742 59.769 58.100 -0.123 0.000 1.182 200 Y CB 0.028 38.344 38.460 -0.240 0.000 0.979 200 Y HN 0.716 nan 8.280 nan 0.000 0.521 201 H N -1.272 117.643 119.070 -0.258 0.000 2.353 201 H HA -0.143 4.413 4.556 -0.000 0.000 0.300 201 H C 2.337 176.962 175.328 -1.171 0.000 1.090 201 H CA 1.243 56.817 56.048 -0.791 0.000 1.327 201 H CB -0.651 28.357 29.762 -1.257 0.000 1.383 201 H HN 0.484 nan 8.280 nan 0.000 0.508 202 A N 0.902 123.205 122.820 -0.862 0.000 1.877 202 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 202 A C 2.293 179.564 177.584 -0.522 0.000 1.186 202 A CA 1.349 52.904 52.037 -0.804 0.000 0.620 202 A CB -1.196 17.502 19.000 -0.503 0.000 0.822 202 A HN 0.440 nan 8.150 nan 0.000 0.443 203 W N -0.414 120.694 121.300 -0.321 0.000 2.388 203 W HA -0.114 4.546 4.660 -0.000 0.000 0.294 203 W C 2.648 178.971 176.519 -0.327 0.000 1.212 203 W CA 1.351 58.520 57.345 -0.293 0.000 1.271 203 W CB -0.157 29.089 29.460 -0.356 0.000 1.126 203 W HN 0.481 nan 8.180 nan 0.000 0.535 204 Q N -0.482 119.213 119.800 -0.176 0.000 2.050 204 Q HA -0.290 4.050 4.340 -0.000 0.000 0.202 204 Q C 2.089 178.087 176.000 -0.002 0.000 0.980 204 Q CA 2.013 57.737 55.803 -0.131 0.000 0.840 204 Q CB -0.340 28.331 28.738 -0.111 0.000 0.898 204 Q HN 0.377 nan 8.270 nan 0.000 0.424 205 H N -0.032 118.958 119.070 -0.134 0.000 2.357 205 H HA -0.048 4.508 4.556 -0.000 0.000 0.301 205 H C 2.073 177.506 175.328 0.175 0.000 1.082 205 H CA 1.904 58.000 56.048 0.080 0.000 1.342 205 H CB 0.123 29.941 29.762 0.094 0.000 1.389 205 H HN 0.100 nan 8.280 nan 0.000 0.511 206 R N 0.064 120.596 120.500 0.052 0.000 2.081 206 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 206 R C 2.283 178.571 176.300 -0.021 0.000 1.131 206 R CA 1.841 57.938 56.100 -0.005 0.000 0.960 206 R CB -0.025 30.235 30.300 -0.066 0.000 0.856 206 R HN 0.504 nan 8.270 nan 0.000 0.436 207 Q N -1.025 118.737 119.800 -0.064 0.000 2.119 207 Q HA -0.220 4.119 4.340 -0.000 0.000 0.201 207 Q C 1.683 177.709 176.000 0.044 0.000 0.972 207 Q CA 1.644 57.336 55.803 -0.185 0.000 0.847 207 Q CB -0.210 28.177 28.738 -0.585 0.000 0.903 207 Q HN 0.470 nan 8.270 nan 0.000 0.433 208 W N 0.663 121.911 121.300 -0.087 0.000 2.355 208 W HA -0.211 4.449 4.660 -0.000 0.000 0.309 208 W C 1.807 178.310 176.519 -0.027 0.000 1.206 208 W CA 1.347 58.669 57.345 -0.038 0.000 1.284 208 W CB -0.491 28.929 29.460 -0.067 0.000 1.145 208 W HN -0.181 nan 8.180 nan 0.000 0.502 209 V N 1.631 121.395 119.914 -0.251 0.000 2.233 209 V HA -0.365 3.755 4.120 -0.000 0.000 0.247 209 V C 2.353 178.250 176.094 -0.328 0.000 1.050 209 V CA 2.438 64.477 62.300 -0.436 0.000 1.010 209 V CB -1.100 30.593 31.823 -0.217 0.000 0.637 209 V HN 0.249 nan 8.190 nan 0.000 0.444 210 I N -0.416 119.975 120.570 -0.299 0.000 2.194 210 I HA -0.353 3.817 4.170 -0.000 0.000 0.246 210 I C 2.639 178.327 176.117 -0.715 0.000 1.093 210 I CA 2.051 63.043 61.300 -0.514 0.000 1.355 210 I CB -0.326 37.371 38.000 -0.505 0.000 1.046 210 I HN 0.383 nan 8.210 nan 0.000 0.413 211 Q N 0.940 120.493 119.800 -0.411 0.000 2.020 211 Q HA -0.253 4.087 4.340 -0.000 0.000 0.198 211 Q C 2.051 177.915 176.000 -0.226 0.000 0.974 211 Q CA 1.684 57.391 55.803 -0.160 0.000 0.829 211 Q CB -0.070 28.742 28.738 0.124 0.000 0.894 211 Q HN 0.269 nan 8.270 nan 0.000 0.433 212 E N -0.800 119.118 120.200 -0.470 0.000 2.153 212 E HA -0.130 4.219 4.350 -0.000 0.000 0.194 212 E C 0.315 176.407 176.600 -0.846 0.000 0.988 212 E CA 1.173 57.147 56.400 -0.711 0.000 0.811 212 E CB -0.014 28.944 29.700 -1.237 0.000 0.746 212 E HN 0.451 nan 8.360 nan 0.000 0.466 213 F N -0.620 119.101 119.950 -0.382 0.000 2.698 213 F HA 0.394 4.921 4.527 -0.000 0.000 0.304 213 F C 0.283 175.958 175.800 -0.209 0.000 1.108 213 F CA -0.359 57.487 58.000 -0.257 0.000 1.263 213 F CB 0.175 39.014 39.000 -0.268 0.000 1.013 213 F HN -0.217 nan 8.300 nan 0.000 0.532 214 R N 1.797 122.221 120.500 -0.127 0.000 3.127 214 R HA -0.189 4.151 4.340 -0.000 0.000 0.247 214 R C -1.075 175.120 176.300 -0.176 0.000 0.896 214 R CA 0.151 56.205 56.100 -0.076 0.000 0.624 214 R CB -1.478 28.904 30.300 0.136 0.000 1.154 214 R HN 0.417 nan 8.270 nan 0.000 0.474 215 L N 1.258 122.206 121.223 -0.459 0.000 2.956 215 L HA 0.184 4.524 4.340 -0.000 0.000 0.232 215 L C 0.689 177.359 176.870 -0.334 0.000 1.291 215 L CA -0.502 54.165 54.840 -0.289 0.000 1.122 215 L CB 0.014 41.934 42.059 -0.232 0.000 1.461 215 L HN 0.403 nan 8.230 nan 0.000 0.470 216 W N -0.706 120.577 121.300 -0.029 0.000 2.576 216 W HA -0.007 4.653 4.660 0.000 0.000 0.270 216 W C 1.840 178.338 176.519 -0.035 0.000 1.255 216 W CA -0.191 57.128 57.345 -0.044 0.000 1.314 216 W CB -0.042 29.364 29.460 -0.090 0.000 1.101 216 W HN 0.317 nan 8.180 nan 0.000 0.595 217 D N 0.833 121.336 120.400 0.170 0.000 2.218 217 D HA -0.243 4.397 4.640 -0.000 0.000 0.194 217 D C 0.935 177.273 176.300 0.064 0.000 1.007 217 D CA 1.754 55.809 54.000 0.091 0.000 0.879 217 D CB -0.572 40.260 40.800 0.053 0.000 0.918 217 D HN 0.328 nan 8.370 nan 0.000 0.449 218 N N -0.980 117.753 118.700 0.055 0.000 2.171 218 N HA 0.019 4.759 4.740 -0.000 0.000 0.212 218 N C 1.101 176.667 175.510 0.093 0.000 1.184 218 N CA -0.081 53.001 53.050 0.054 0.000 0.888 218 N CB 0.730 39.233 38.487 0.027 0.000 1.038 218 N HN -0.033 nan 8.380 nan 0.000 0.517 219 E N 0.949 121.219 120.200 0.117 0.000 2.077 219 E HA -0.072 4.277 4.350 -0.000 0.000 0.193 219 E C 1.582 178.298 176.600 0.194 0.000 0.989 219 E CA 0.757 57.271 56.400 0.191 0.000 0.800 219 E CB -0.148 29.686 29.700 0.223 0.000 0.746 219 E HN 0.214 nan 8.360 nan 0.000 0.452 220 L N 0.932 122.224 121.223 0.114 0.000 2.127 220 L HA -0.184 4.156 4.340 -0.000 0.000 0.211 220 L C 2.301 179.169 176.870 -0.005 0.000 1.089 220 L CA 1.976 56.831 54.840 0.026 0.000 0.757 220 L CB -0.563 41.477 42.059 -0.032 0.000 0.899 220 L HN 0.282 nan 8.230 nan 0.000 0.434 221 Q N -2.096 117.726 119.800 0.037 0.000 2.083 221 Q HA -0.260 4.080 4.340 -0.000 0.000 0.198 221 Q C 2.253 178.290 176.000 0.062 0.000 0.969 221 Q CA 1.589 57.407 55.803 0.026 0.000 0.838 221 Q CB -0.359 28.404 28.738 0.042 0.000 0.900 221 Q HN 0.619 nan 8.270 nan 0.000 0.436 222 Y N 0.575 120.876 120.300 0.002 0.000 2.165 222 Y HA -0.233 4.317 4.550 -0.000 0.000 0.286 222 Y C 1.965 177.880 175.900 0.024 0.000 1.155 222 Y CA 1.452 59.565 58.100 0.021 0.000 1.164 222 Y CB -0.406 38.081 38.460 0.045 0.000 0.978 222 Y HN -0.057 nan 8.280 nan 0.000 0.513 223 V N 0.533 120.428 119.914 -0.030 0.000 2.295 223 V HA -0.307 3.812 4.120 -0.000 0.000 0.246 223 V C 2.230 178.190 176.094 -0.223 0.000 1.049 223 V CA 2.289 64.498 62.300 -0.153 0.000 1.024 223 V CB -0.640 31.124 31.823 -0.098 0.000 0.648 223 V HN 0.415 nan 8.190 nan 0.000 0.447 224 D N -0.329 119.970 120.400 -0.169 0.000 2.123 224 D HA -0.219 4.421 4.640 -0.000 0.000 0.196 224 D C 2.455 178.689 176.300 -0.110 0.000 0.992 224 D CA 1.941 55.860 54.000 -0.135 0.000 0.833 224 D CB 0.024 40.759 40.800 -0.108 0.000 0.954 224 D HN 0.605 nan 8.370 nan 0.000 0.455 225 Q N 0.822 120.547 119.800 -0.125 0.000 2.046 225 Q HA -0.071 4.269 4.340 -0.000 0.000 0.200 225 Q C 2.454 178.360 176.000 -0.158 0.000 0.975 225 Q CA 0.870 56.604 55.803 -0.115 0.000 0.836 225 Q CB -0.989 27.692 28.738 -0.095 0.000 0.896 225 Q HN 0.347 nan 8.270 nan 0.000 0.428 226 L N -0.219 120.845 121.223 -0.265 0.000 2.141 226 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 226 L C 2.682 179.456 176.870 -0.161 0.000 1.094 226 L CA 0.784 55.488 54.840 -0.228 0.000 0.763 226 L CB -0.234 41.647 42.059 -0.297 0.000 0.908 226 L HN 0.380 nan 8.230 nan 0.000 0.437 227 L N -0.410 120.692 121.223 -0.202 0.000 2.201 227 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 227 L C 2.509 179.319 176.870 -0.100 0.000 1.105 227 L CA 1.153 55.870 54.840 -0.205 0.000 0.775 227 L CB -0.268 41.595 42.059 -0.327 0.000 0.913 227 L HN 0.251 nan 8.230 nan 0.000 0.440 228 K N -0.208 120.146 120.400 -0.077 0.000 2.103 228 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 228 K C 1.855 178.440 176.600 -0.026 0.000 1.052 228 K CA 0.957 57.221 56.287 -0.039 0.000 0.945 228 K CB 0.031 32.513 32.500 -0.029 0.000 0.722 228 K HN 0.365 nan 8.250 nan 0.000 0.443 229 E N 0.492 120.671 120.200 -0.036 0.000 2.150 229 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 229 E C -0.004 176.597 176.600 0.002 0.000 0.985 229 E CA 0.815 57.205 56.400 -0.017 0.000 0.814 229 E CB 0.180 29.865 29.700 -0.024 0.000 0.752 229 E HN 0.112 nan 8.360 nan 0.000 0.466 230 D N -0.649 119.751 120.400 0.000 0.000 2.362 230 D HA -0.028 4.612 4.640 -0.000 0.000 0.232 230 D C -0.063 176.265 176.300 0.046 0.000 1.329 230 D CA -0.165 53.854 54.000 0.031 0.000 0.944 230 D CB 0.936 41.761 40.800 0.042 0.000 1.471 230 D HN -0.125 nan 8.370 nan 0.000 0.533 231 V N 4.358 124.313 119.914 0.070 0.000 3.186 231 V HA -0.032 4.087 4.120 -0.000 0.000 0.270 231 V C 1.679 177.947 176.094 0.290 0.000 1.149 231 V CA 1.546 63.938 62.300 0.153 0.000 1.160 231 V CB -0.347 31.561 31.823 0.141 0.000 0.758 231 V HN 0.442 nan 8.190 nan 0.000 0.516 232 R N 0.199 120.804 120.500 0.175 0.000 2.317 232 R HA 0.116 4.456 4.340 -0.000 0.000 0.208 232 R C 0.748 177.139 176.300 0.152 0.000 0.914 232 R CA -0.150 56.041 56.100 0.152 0.000 1.060 232 R CB -0.126 30.234 30.300 0.100 0.000 1.015 232 R HN 0.387 nan 8.270 nan 0.000 0.498 233 N N 1.782 120.573 118.700 0.152 0.000 2.400 233 N HA -0.077 4.663 4.740 -0.000 0.000 0.267 233 N C 0.487 176.079 175.510 0.137 0.000 1.208 233 N CA 0.269 53.382 53.050 0.104 0.000 0.951 233 N CB 0.517 39.039 38.487 0.058 0.000 1.227 233 N HN 0.035 nan 8.380 nan 0.000 0.488 234 N N 1.949 120.707 118.700 0.098 0.000 2.205 234 N HA -0.120 4.620 4.740 -0.000 0.000 0.186 234 N C 1.087 176.572 175.510 -0.042 0.000 1.015 234 N CA 1.355 54.453 53.050 0.079 0.000 0.862 234 N CB 0.226 38.723 38.487 0.017 0.000 0.986 234 N HN 0.383 nan 8.380 nan 0.000 0.429 235 S N -1.028 114.550 115.700 -0.204 0.000 2.382 235 S HA -0.065 4.405 4.470 -0.000 0.000 0.228 235 S C 1.958 176.050 174.600 -0.847 0.000 1.027 235 S CA 0.994 58.824 58.200 -0.617 0.000 0.991 235 S CB -0.206 62.477 63.200 -0.862 0.000 0.823 235 S HN 0.192 nan 8.310 nan 0.000 0.469 236 V N -0.136 119.444 119.914 -0.556 0.000 2.379 236 V HA -0.129 3.991 4.120 -0.000 0.000 0.245 236 V C 1.856 177.715 176.094 -0.392 0.000 1.044 236 V CA 1.265 63.260 62.300 -0.508 0.000 1.036 236 V CB -0.805 30.822 31.823 -0.327 0.000 0.664 236 V HN 0.563 nan 8.190 nan 0.000 0.453 237 W N 0.621 121.772 121.300 -0.247 0.000 2.363 237 W HA -0.166 4.494 4.660 -0.000 0.000 0.296 237 W C 2.511 178.954 176.519 -0.126 0.000 1.212 237 W CA 1.759 58.971 57.345 -0.223 0.000 1.260 237 W CB -0.529 28.826 29.460 -0.176 0.000 1.131 237 W HN 0.307 nan 8.180 nan 0.000 0.530 238 N N 0.077 118.805 118.700 0.047 0.000 2.142 238 N HA -0.235 4.505 4.740 -0.000 0.000 0.186 238 N C 1.733 177.297 175.510 0.091 0.000 1.023 238 N CA 1.669 54.754 53.050 0.057 0.000 0.852 238 N CB -0.355 38.073 38.487 -0.098 0.000 0.998 238 N HN 0.001 nan 8.380 nan 0.000 0.424 239 Q N 0.816 120.550 119.800 -0.109 0.000 2.084 239 Q HA -0.072 4.268 4.340 -0.000 0.000 0.202 239 Q C 2.091 178.231 176.000 0.233 0.000 0.978 239 Q CA 1.447 57.282 55.803 0.053 0.000 0.844 239 Q CB -0.258 28.421 28.738 -0.098 0.000 0.898 239 Q HN 0.335 nan 8.270 nan 0.000 0.426 240 R N -0.977 119.565 120.500 0.070 0.000 2.080 240 R HA -0.216 4.124 4.340 -0.000 0.000 0.236 240 R C 2.387 178.851 176.300 0.274 0.000 1.137 240 R CA 1.733 57.865 56.100 0.054 0.000 0.943 240 R CB -0.546 29.621 30.300 -0.221 0.000 0.846 240 R HN 0.515 nan 8.270 nan 0.000 0.431 241 H N -0.347 118.950 119.070 0.378 0.000 2.421 241 H HA -0.184 4.372 4.556 -0.000 0.000 0.298 241 H C 1.828 177.398 175.328 0.403 0.000 1.087 241 H CA 1.851 58.229 56.048 0.550 0.000 1.330 241 H CB -0.207 29.875 29.762 0.533 0.000 1.388 241 H HN 0.254 nan 8.280 nan 0.000 0.526 242 F N 1.116 121.260 119.950 0.322 0.000 2.075 242 F HA -0.194 4.333 4.527 -0.000 0.000 0.297 242 F C 2.385 178.319 175.800 0.224 0.000 1.113 242 F CA 1.534 59.700 58.000 0.276 0.000 1.218 242 F CB -0.870 38.290 39.000 0.266 0.000 0.984 242 F HN -0.047 nan 8.300 nan 0.000 0.472 243 V N 1.188 121.181 119.914 0.132 0.000 2.233 243 V HA -0.333 3.787 4.120 -0.000 0.000 0.247 243 V C 2.534 178.489 176.094 -0.232 0.000 1.050 243 V CA 2.370 64.677 62.300 0.011 0.000 1.010 243 V CB -0.737 31.181 31.823 0.158 0.000 0.637 243 V HN 0.398 nan 8.190 nan 0.000 0.444 244 I N 1.138 121.593 120.570 -0.193 0.000 2.127 244 I HA -0.259 3.911 4.170 -0.000 0.000 0.241 244 I C 2.647 178.474 176.117 -0.483 0.000 1.075 244 I CA 2.061 63.128 61.300 -0.388 0.000 1.334 244 I CB -0.592 37.099 38.000 -0.515 0.000 1.040 244 I HN 0.499 nan 8.210 nan 0.000 0.405 245 S N 0.284 115.761 115.700 -0.372 0.000 2.469 245 S HA -0.099 4.371 4.470 -0.000 0.000 0.238 245 S C 1.517 175.922 174.600 -0.325 0.000 0.998 245 S CA 0.938 58.978 58.200 -0.267 0.000 0.957 245 S CB -0.403 62.706 63.200 -0.152 0.000 0.764 245 S HN 0.444 nan 8.310 nan 0.000 0.514 246 N N 1.096 119.480 118.700 -0.527 0.000 2.280 246 N HA 0.108 4.848 4.740 -0.000 0.000 0.192 246 N C 1.199 176.142 175.510 -0.945 0.000 1.109 246 N CA 1.120 53.693 53.050 -0.795 0.000 0.855 246 N CB 0.730 38.423 38.487 -1.323 0.000 0.974 246 N HN 0.818 nan 8.380 nan 0.000 0.482 247 T N -2.708 111.427 114.554 -0.698 0.000 3.066 247 T HA -0.010 4.340 4.350 -0.000 0.000 0.176 247 T C 1.942 176.419 174.700 -0.371 0.000 0.826 247 T CA 0.917 62.678 62.100 -0.565 0.000 1.280 247 T CB -0.737 67.854 68.868 -0.460 0.000 2.214 247 T HN 0.008 nan 8.240 nan 0.000 0.399 248 T N -0.345 114.014 114.554 -0.324 0.000 2.867 248 T HA 0.399 4.749 4.350 -0.000 0.000 0.268 248 T C 1.494 176.040 174.700 -0.256 0.000 1.057 248 T CA 0.986 62.931 62.100 -0.258 0.000 1.136 248 T CB -1.372 67.351 68.868 -0.240 0.000 0.874 248 T HN 1.724 nan 8.240 nan 0.000 0.466 249 G N 0.276 108.875 108.800 -0.335 0.000 2.796 249 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.571 249 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.571 249 G C -0.200 174.507 174.900 -0.322 0.000 1.370 249 G CA -0.117 44.831 45.100 -0.254 0.000 0.856 249 G HN 0.358 nan 8.290 nan 0.000 0.538 250 Y N 0.516 120.760 120.300 -0.093 0.000 2.467 250 Y HA 0.229 4.779 4.550 -0.000 0.000 0.250 250 Y C 2.821 178.701 175.900 -0.034 0.000 1.155 250 Y CA 1.013 59.074 58.100 -0.066 0.000 1.249 250 Y CB 0.576 38.995 38.460 -0.067 0.000 1.146 250 Y HN 0.726 nan 8.280 nan 0.000 0.524 251 S N -0.963 114.791 115.700 0.091 0.000 2.442 251 S HA -0.155 4.315 4.470 -0.000 0.000 0.236 251 S C 0.717 175.339 174.600 0.037 0.000 1.007 251 S CA 0.761 58.998 58.200 0.062 0.000 0.965 251 S CB -0.340 62.879 63.200 0.032 0.000 0.773 251 S HN 0.348 nan 8.310 nan 0.000 0.504 252 D N 1.773 122.177 120.400 0.006 0.000 2.359 252 D HA 0.167 4.807 4.640 -0.000 0.000 0.250 252 D C 1.054 177.364 176.300 0.017 0.000 1.264 252 D CA -0.260 53.736 54.000 -0.007 0.000 0.911 252 D CB 0.449 41.222 40.800 -0.045 0.000 1.056 252 D HN 0.176 nan 8.370 nan 0.000 0.499 253 R N 2.936 123.457 120.500 0.034 0.000 2.185 253 R HA -0.214 4.126 4.340 -0.000 0.000 0.247 253 R C 1.869 178.191 176.300 0.038 0.000 1.159 253 R CA 1.563 57.695 56.100 0.053 0.000 0.988 253 R CB -0.166 30.168 30.300 0.056 0.000 0.871 253 R HN 0.527 nan 8.270 nan 0.000 0.458 254 A N 0.484 123.313 122.820 0.015 0.000 1.898 254 A HA -0.093 4.227 4.320 -0.000 0.000 0.216 254 A C 2.334 179.918 177.584 0.001 0.000 1.181 254 A CA 1.303 53.343 52.037 0.006 0.000 0.620 254 A CB -0.309 18.686 19.000 -0.009 0.000 0.819 254 A HN 0.118 nan 8.150 nan 0.000 0.442 255 V N -0.336 119.569 119.914 -0.016 0.000 2.323 255 V HA -0.188 3.932 4.120 -0.000 0.000 0.244 255 V C 2.451 178.561 176.094 0.026 0.000 1.041 255 V CA 1.727 64.004 62.300 -0.038 0.000 1.025 255 V CB -0.849 30.902 31.823 -0.120 0.000 0.656 255 V HN 0.549 nan 8.190 nan 0.000 0.451 256 L N 0.551 121.816 121.223 0.069 0.000 2.012 256 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 256 L C 2.471 179.383 176.870 0.069 0.000 1.073 256 L CA 2.397 57.310 54.840 0.121 0.000 0.748 256 L CB -0.730 41.390 42.059 0.102 0.000 0.891 256 L HN 0.479 nan 8.230 nan 0.000 0.431 257 E N -0.725 119.504 120.200 0.049 0.000 2.077 257 E HA -0.288 4.061 4.350 -0.000 0.000 0.193 257 E C 2.440 179.070 176.600 0.050 0.000 0.989 257 E CA 1.091 57.513 56.400 0.037 0.000 0.800 257 E CB -0.207 29.515 29.700 0.036 0.000 0.746 257 E HN 0.473 nan 8.360 nan 0.000 0.452 258 R N 0.315 120.845 120.500 0.050 0.000 2.083 258 R HA -0.168 4.172 4.340 -0.000 0.000 0.237 258 R C 2.048 178.422 176.300 0.123 0.000 1.137 258 R CA 1.631 57.766 56.100 0.060 0.000 0.951 258 R CB -0.036 30.274 30.300 0.017 0.000 0.851 258 R HN 0.139 nan 8.270 nan 0.000 0.434 259 E N 0.174 120.465 120.200 0.152 0.000 2.047 259 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 259 E C 2.113 178.890 176.600 0.296 0.000 0.987 259 E CA 1.108 57.683 56.400 0.293 0.000 0.799 259 E CB -0.320 29.614 29.700 0.389 0.000 0.752 259 E HN 0.185 nan 8.360 nan 0.000 0.449 260 V N 1.258 121.254 119.914 0.136 0.000 2.407 260 V HA -0.265 3.855 4.120 -0.000 0.000 0.248 260 V C 2.525 178.640 176.094 0.034 0.000 1.055 260 V CA 1.860 64.182 62.300 0.037 0.000 1.049 260 V CB -0.427 31.355 31.823 -0.069 0.000 0.662 260 V HN 0.198 nan 8.190 nan 0.000 0.455 261 Q N -0.848 118.990 119.800 0.063 0.000 2.079 261 Q HA -0.214 4.125 4.340 -0.000 0.000 0.200 261 Q C 2.061 178.107 176.000 0.077 0.000 0.974 261 Q CA 1.961 57.790 55.803 0.042 0.000 0.840 261 Q CB -0.539 28.229 28.738 0.050 0.000 0.898 261 Q HN 0.740 nan 8.270 nan 0.000 0.430 262 Y N 0.191 120.512 120.300 0.035 0.000 2.128 262 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 262 Y C 2.059 178.007 175.900 0.080 0.000 1.154 262 Y CA 2.234 60.363 58.100 0.048 0.000 1.149 262 Y CB -0.558 37.941 38.460 0.066 0.000 0.976 262 Y HN 0.120 nan 8.280 nan 0.000 0.505 263 T N 1.303 115.941 114.554 0.140 0.000 2.737 263 T HA -0.178 4.172 4.350 -0.000 0.000 0.265 263 T C 2.064 176.646 174.700 -0.197 0.000 1.038 263 T CA 1.741 63.874 62.100 0.056 0.000 1.144 263 T CB -0.631 68.352 68.868 0.192 0.000 0.866 263 T HN 0.321 nan 8.240 nan 0.000 0.434 264 L N 0.892 121.993 121.223 -0.204 0.000 2.127 264 L HA -0.130 4.210 4.340 -0.000 0.000 0.211 264 L C 2.863 179.594 176.870 -0.231 0.000 1.089 264 L CA 1.078 55.752 54.840 -0.277 0.000 0.757 264 L CB -0.515 41.415 42.059 -0.216 0.000 0.899 264 L HN 0.176 nan 8.230 nan 0.000 0.434 265 E N -0.412 119.675 120.200 -0.188 0.000 2.072 265 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 265 E C 2.256 178.747 176.600 -0.182 0.000 0.985 265 E CA 1.115 57.414 56.400 -0.168 0.000 0.801 265 E CB -0.180 29.429 29.700 -0.152 0.000 0.750 265 E HN 0.373 nan 8.360 nan 0.000 0.452 266 M N 0.126 119.581 119.600 -0.243 0.000 2.175 266 M HA -0.044 4.436 4.480 -0.000 0.000 0.264 266 M C 2.447 178.677 176.300 -0.118 0.000 1.063 266 M CA 0.959 56.163 55.300 -0.160 0.000 1.119 266 M CB -0.842 31.716 32.600 -0.070 0.000 1.377 266 M HN 0.075 nan 8.290 nan 0.000 0.415 267 I N 0.628 121.065 120.570 -0.222 0.000 2.226 267 I HA -0.283 3.887 4.170 -0.000 0.000 0.245 267 I C 2.872 178.961 176.117 -0.046 0.000 1.100 267 I CA 1.764 62.923 61.300 -0.235 0.000 1.374 267 I CB -0.735 36.933 38.000 -0.552 0.000 1.057 267 I HN 0.340 nan 8.210 nan 0.000 0.413 268 K N 0.659 121.003 120.400 -0.094 0.000 2.147 268 K HA -0.141 4.179 4.320 -0.000 0.000 0.205 268 K C 1.814 178.500 176.600 0.144 0.000 1.049 268 K CA 1.334 57.606 56.287 -0.025 0.000 0.936 268 K CB -0.926 31.487 32.500 -0.145 0.000 0.722 268 K HN 0.165 nan 8.250 nan 0.000 0.446 269 L N -0.569 120.689 121.223 0.057 0.000 2.131 269 L HA 0.112 4.452 4.340 -0.000 0.000 0.206 269 L C 0.469 177.393 176.870 0.091 0.000 1.087 269 L CA 0.997 55.876 54.840 0.066 0.000 0.767 269 L CB 0.640 42.711 42.059 0.020 0.000 0.917 269 L HN 0.148 nan 8.230 nan 0.000 0.441 270 V N 0.805 120.779 119.914 0.100 0.000 2.558 270 V HA 0.200 4.320 4.120 -0.000 0.000 0.261 270 V C -1.569 174.634 176.094 0.181 0.000 0.958 270 V CA -0.781 61.597 62.300 0.130 0.000 0.852 270 V CB 1.367 33.255 31.823 0.108 0.000 1.067 270 V HN 0.022 nan 8.190 nan 0.000 0.468 271 P HA -0.184 nan 4.420 nan 0.000 0.217 271 P C 0.535 178.134 177.300 0.499 0.000 1.148 271 P CA 1.264 64.596 63.100 0.388 0.000 0.828 271 P CB 0.306 32.230 31.700 0.373 0.000 0.783 272 H N 0.229 119.485 119.070 0.310 0.000 2.726 272 H HA 0.401 4.957 4.556 -0.000 0.000 0.244 272 H C -0.621 174.893 175.328 0.310 0.000 1.669 272 H CA -0.471 55.807 56.048 0.383 0.000 1.293 272 H CB -1.094 28.818 29.762 0.250 0.000 1.640 272 H HN -0.110 nan 8.280 nan 0.000 0.553 273 N N 2.578 121.310 118.700 0.053 0.000 2.621 273 N HA 0.013 4.753 4.740 -0.000 0.000 0.271 273 N C 0.589 175.813 175.510 -0.476 0.000 1.181 273 N CA -0.388 52.563 53.050 -0.164 0.000 0.805 273 N CB 0.838 39.285 38.487 -0.068 0.000 1.351 273 N HN 0.642 nan 8.380 nan 0.000 0.539 274 E N 1.209 120.855 120.200 -0.923 0.000 2.097 274 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 274 E C 0.755 177.071 176.600 -0.473 0.000 1.000 274 E CA 1.457 57.260 56.400 -0.994 0.000 0.804 274 E CB 0.310 29.612 29.700 -0.663 0.000 0.740 274 E HN 0.600 nan 8.360 nan 0.000 0.454 275 S N 0.250 115.690 115.700 -0.433 0.000 2.359 275 S HA -0.242 4.228 4.470 -0.000 0.000 0.223 275 S C 2.030 176.064 174.600 -0.944 0.000 1.039 275 S CA 1.272 59.151 58.200 -0.534 0.000 1.042 275 S CB -0.363 62.556 63.200 -0.469 0.000 0.915 275 S HN 0.497 nan 8.310 nan 0.000 0.439 276 A N 0.453 122.575 122.820 -1.164 0.000 1.877 276 A HA -0.136 4.184 4.320 -0.000 0.000 0.216 276 A C 1.877 179.009 177.584 -0.754 0.000 1.186 276 A CA 1.502 52.691 52.037 -1.413 0.000 0.620 276 A CB -1.129 17.284 19.000 -0.978 0.000 0.822 276 A HN 0.680 nan 8.150 nan 0.000 0.443 277 W N 0.345 121.386 121.300 -0.433 0.000 2.363 277 W HA -0.117 4.543 4.660 -0.000 0.000 0.296 277 W C 2.088 178.556 176.519 -0.085 0.000 1.212 277 W CA 1.119 58.359 57.345 -0.175 0.000 1.260 277 W CB -0.299 29.088 29.460 -0.122 0.000 1.131 277 W HN 0.326 nan 8.180 nan 0.000 0.530 278 N N -0.899 117.805 118.700 0.006 0.000 2.188 278 N HA -0.215 4.525 4.740 -0.000 0.000 0.184 278 N C 1.371 176.885 175.510 0.007 0.000 1.018 278 N CA 1.321 54.372 53.050 0.001 0.000 0.858 278 N CB -1.072 37.380 38.487 -0.058 0.000 0.989 278 N HN 0.208 nan 8.380 nan 0.000 0.426 279 Y N 1.288 121.481 120.300 -0.178 0.000 2.133 279 Y HA -0.110 4.440 4.550 -0.000 0.000 0.287 279 Y C 2.215 178.102 175.900 -0.021 0.000 1.134 279 Y CA 1.002 59.065 58.100 -0.062 0.000 1.133 279 Y CB -0.632 37.826 38.460 -0.004 0.000 0.987 279 Y HN -0.015 nan 8.280 nan 0.000 0.502 280 L N 1.240 122.455 121.223 -0.013 0.000 2.013 280 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 280 L C 2.451 179.376 176.870 0.092 0.000 1.073 280 L CA 2.415 57.241 54.840 -0.022 0.000 0.753 280 L CB -0.980 41.037 42.059 -0.070 0.000 0.890 280 L HN 0.290 nan 8.230 nan 0.000 0.432 281 K N -1.146 119.392 120.400 0.231 0.000 2.097 281 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 281 K C 1.984 178.530 176.600 -0.091 0.000 1.050 281 K CA 1.132 57.447 56.287 0.046 0.000 0.938 281 K CB -0.512 31.919 32.500 -0.115 0.000 0.718 281 K HN 0.501 nan 8.250 nan 0.000 0.442 282 G N 2.161 110.887 108.800 -0.124 0.000 2.440 282 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.218 282 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.218 282 G C 1.462 176.209 174.900 -0.255 0.000 1.154 282 G CA 1.106 46.093 45.100 -0.188 0.000 0.767 282 G HN 0.529 nan 8.290 nan 0.000 0.552 283 I N -2.232 118.105 120.570 -0.389 0.000 3.291 283 I HA 0.290 4.460 4.170 -0.000 0.000 0.279 283 I C 1.767 177.709 176.117 -0.291 0.000 1.294 283 I CA 0.668 61.666 61.300 -0.505 0.000 1.428 283 I CB -0.020 37.492 38.000 -0.815 0.000 1.070 283 I HN 0.109 nan 8.210 nan 0.000 0.478 284 L N 0.470 121.585 121.223 -0.180 0.000 2.685 284 L HA 0.097 4.437 4.340 -0.000 0.000 0.235 284 L C 2.599 179.473 176.870 0.007 0.000 1.070 284 L CA 0.280 55.068 54.840 -0.088 0.000 0.888 284 L CB -0.264 41.720 42.059 -0.125 0.000 1.203 284 L HN 0.220 nan 8.230 nan 0.000 0.499 285 Q N 0.272 120.043 119.800 -0.047 0.000 2.197 285 Q HA -0.246 4.094 4.340 -0.000 0.000 0.207 285 Q C 0.840 176.837 176.000 -0.004 0.000 0.984 285 Q CA 2.058 57.837 55.803 -0.041 0.000 0.869 285 Q CB -0.309 28.380 28.738 -0.081 0.000 0.906 285 Q HN 0.371 nan 8.270 nan 0.000 0.426 286 D N 0.422 120.820 120.400 -0.003 0.000 2.289 286 D HA -0.036 4.604 4.640 -0.000 0.000 0.207 286 D C 1.854 178.178 176.300 0.040 0.000 0.966 286 D CA 0.577 54.585 54.000 0.013 0.000 0.868 286 D CB 0.067 40.871 40.800 0.006 0.000 0.943 286 D HN 0.375 nan 8.370 nan 0.000 0.514 287 R N 0.455 121.002 120.500 0.078 0.000 2.200 287 R HA 0.214 4.554 4.340 -0.000 0.000 0.208 287 R C 0.933 177.291 176.300 0.097 0.000 1.033 287 R CA 0.662 56.830 56.100 0.113 0.000 1.000 287 R CB -0.080 30.355 30.300 0.226 0.000 0.906 287 R HN 0.048 nan 8.270 nan 0.000 0.462 288 G N 1.546 110.416 108.800 0.117 0.000 3.199 288 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.680 288 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.680 288 G C 0.280 175.275 174.900 0.158 0.000 1.197 288 G CA -0.591 44.556 45.100 0.079 0.000 1.143 288 G HN 0.103 nan 8.290 nan 0.000 0.492 289 L N 1.491 122.800 121.223 0.143 0.000 2.127 289 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 289 L C 3.066 180.054 176.870 0.197 0.000 1.089 289 L CA 2.243 57.210 54.840 0.211 0.000 0.757 289 L CB -0.430 41.667 42.059 0.064 0.000 0.899 289 L HN 0.861 nan 8.230 nan 0.000 0.434 290 S N -0.582 115.167 115.700 0.082 0.000 2.515 290 S HA -0.121 4.349 4.470 -0.000 0.000 0.231 290 S C 1.835 176.425 174.600 -0.017 0.000 0.987 290 S CA 0.379 58.605 58.200 0.043 0.000 0.936 290 S CB -0.298 62.915 63.200 0.022 0.000 0.766 290 S HN 0.395 nan 8.310 nan 0.000 0.528 291 R N -0.186 120.244 120.500 -0.117 0.000 2.323 291 R HA 0.157 4.497 4.340 -0.000 0.000 0.198 291 R C -0.551 175.406 176.300 -0.572 0.000 0.988 291 R CA 0.385 56.271 56.100 -0.356 0.000 1.041 291 R CB -0.059 29.941 30.300 -0.500 0.000 0.926 291 R HN 0.517 nan 8.270 nan 0.000 0.476 292 Y N 0.285 120.604 120.300 0.031 0.000 2.638 292 Y HA 0.227 4.777 4.550 -0.000 0.000 0.367 292 Y C -1.534 174.382 175.900 0.028 0.000 1.001 292 Y CA -2.777 55.342 58.100 0.031 0.000 1.133 292 Y CB 0.757 39.242 38.460 0.041 0.000 1.199 292 Y HN -0.026 nan 8.280 nan 0.000 0.642 293 P HA -0.261 nan 4.420 nan 0.000 0.217 293 P C 0.691 178.035 177.300 0.074 0.000 1.158 293 P CA 1.742 64.882 63.100 0.068 0.000 0.887 293 P CB 0.582 32.303 31.700 0.035 0.000 0.792 294 N N -0.560 118.188 118.700 0.081 0.000 2.381 294 N HA -0.081 4.659 4.740 -0.000 0.000 0.182 294 N C 1.783 177.320 175.510 0.046 0.000 1.025 294 N CA 0.421 53.505 53.050 0.057 0.000 0.888 294 N CB -1.028 37.491 38.487 0.053 0.000 0.965 294 N HN 0.140 nan 8.380 nan 0.000 0.438 295 L N 0.544 121.811 121.223 0.073 0.000 2.072 295 L HA 0.015 4.355 4.340 -0.000 0.000 0.205 295 L C 1.929 178.805 176.870 0.011 0.000 1.079 295 L CA 1.086 55.940 54.840 0.025 0.000 0.752 295 L CB -0.849 41.242 42.059 0.055 0.000 0.906 295 L HN 0.061 nan 8.230 nan 0.000 0.436 296 L N 0.030 121.283 121.223 0.049 0.000 2.012 296 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 296 L C 2.115 178.997 176.870 0.020 0.000 1.073 296 L CA 2.137 56.994 54.840 0.028 0.000 0.748 296 L CB -1.230 40.854 42.059 0.041 0.000 0.891 296 L HN 0.475 nan 8.230 nan 0.000 0.431 297 N N -1.308 117.409 118.700 0.029 0.000 2.106 297 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 297 N C 1.732 177.247 175.510 0.009 0.000 1.029 297 N CA 1.244 54.309 53.050 0.025 0.000 0.848 297 N CB -0.158 38.345 38.487 0.026 0.000 1.007 297 N HN 0.544 nan 8.380 nan 0.000 0.423 298 Q N 0.642 120.438 119.800 -0.006 0.000 2.181 298 Q HA -0.099 4.241 4.340 -0.000 0.000 0.205 298 Q C 2.083 178.065 176.000 -0.031 0.000 0.980 298 Q CA 0.907 56.694 55.803 -0.026 0.000 0.862 298 Q CB -0.023 28.686 28.738 -0.048 0.000 0.905 298 Q HN 0.461 nan 8.270 nan 0.000 0.429 299 L N -0.010 121.196 121.223 -0.028 0.000 2.072 299 L HA -0.148 4.192 4.340 -0.000 0.000 0.205 299 L C 2.253 179.135 176.870 0.020 0.000 1.079 299 L CA 0.684 55.520 54.840 -0.005 0.000 0.752 299 L CB -0.353 41.691 42.059 -0.026 0.000 0.906 299 L HN 0.252 nan 8.230 nan 0.000 0.436 300 L N -0.157 121.077 121.223 0.019 0.000 2.127 300 L HA -0.255 4.085 4.340 -0.000 0.000 0.211 300 L C 1.851 178.741 176.870 0.032 0.000 1.089 300 L CA 1.222 56.082 54.840 0.033 0.000 0.757 300 L CB -0.591 41.495 42.059 0.046 0.000 0.899 300 L HN 0.287 nan 8.230 nan 0.000 0.434 301 D N -0.406 120.008 120.400 0.024 0.000 2.269 301 D HA -0.075 4.565 4.640 -0.000 0.000 0.208 301 D C 2.267 178.588 176.300 0.036 0.000 0.963 301 D CA 0.758 54.773 54.000 0.024 0.000 0.864 301 D CB 0.096 40.902 40.800 0.011 0.000 0.936 301 D HN 0.259 nan 8.370 nan 0.000 0.505 302 L N -0.090 121.156 121.223 0.037 0.000 2.209 302 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 302 L C 2.335 179.277 176.870 0.120 0.000 1.094 302 L CA 0.434 55.317 54.840 0.072 0.000 0.790 302 L CB -0.232 41.856 42.059 0.048 0.000 0.932 302 L HN -0.008 nan 8.230 nan 0.000 0.447 303 Q N 0.324 120.171 119.800 0.077 0.000 2.103 303 Q HA -0.272 4.068 4.340 -0.000 0.000 0.213 303 Q C -0.384 175.651 176.000 0.057 0.000 1.008 303 Q CA 2.588 58.425 55.803 0.056 0.000 0.879 303 Q CB -0.991 27.765 28.738 0.030 0.000 0.946 303 Q HN 0.352 nan 8.270 nan 0.000 0.413 304 P HA -0.227 nan 4.420 nan 0.000 0.213 304 P C 1.372 178.702 177.300 0.050 0.000 1.176 304 P CA 2.479 65.607 63.100 0.046 0.000 0.919 304 P CB -0.110 31.618 31.700 0.047 0.000 0.791 305 S N -2.112 113.642 115.700 0.090 0.000 2.346 305 S HA -0.052 4.418 4.470 -0.000 0.000 0.204 305 S C 1.218 175.835 174.600 0.028 0.000 1.008 305 S CA 0.336 58.565 58.200 0.048 0.000 0.925 305 S CB -1.690 61.546 63.200 0.061 0.000 0.903 305 S HN 0.148 nan 8.310 nan 0.000 0.537 306 H N 2.109 121.212 119.070 0.054 0.000 3.663 306 H HA 0.558 5.114 4.556 -0.000 0.000 0.250 306 H C 0.259 175.647 175.328 0.101 0.000 1.363 306 H CA 0.074 56.175 56.048 0.089 0.000 1.259 306 H CB -0.883 28.946 29.762 0.111 0.000 1.435 306 H HN 0.302 nan 8.280 nan 0.000 0.692 307 S N 1.046 116.825 115.700 0.131 0.000 2.617 307 S HA 0.581 5.051 4.470 -0.000 0.000 0.269 307 S C 0.150 174.782 174.600 0.053 0.000 1.292 307 S CA -0.095 58.145 58.200 0.066 0.000 1.010 307 S CB 0.456 63.663 63.200 0.011 0.000 0.944 307 S HN 0.620 nan 8.310 nan 0.000 0.536 308 S N 2.243 117.925 115.700 -0.030 0.000 2.611 308 S HA 0.454 4.923 4.470 -0.000 0.000 0.270 308 S C -2.706 171.742 174.600 -0.254 0.000 1.131 308 S CA -0.914 57.255 58.200 -0.052 0.000 0.826 308 S CB 1.198 64.460 63.200 0.105 0.000 1.095 308 S HN 0.453 nan 8.310 nan 0.000 0.461 309 P HA -0.091 nan 4.420 nan 0.000 0.220 309 P C 1.011 178.023 177.300 -0.480 0.000 1.148 309 P CA 1.257 64.102 63.100 -0.425 0.000 0.803 309 P CB -0.313 31.146 31.700 -0.402 0.000 0.782 310 Y N -0.184 119.865 120.300 -0.417 0.000 2.181 310 Y HA -0.113 4.437 4.550 -0.000 0.000 0.288 310 Y C 2.818 178.117 175.900 -1.003 0.000 1.146 310 Y CA 0.345 58.040 58.100 -0.675 0.000 1.164 310 Y CB -1.009 36.860 38.460 -0.984 0.000 0.982 310 Y HN -0.130 nan 8.280 nan 0.000 0.515 311 L N -0.250 120.346 121.223 -1.046 0.000 2.056 311 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 311 L C 2.043 178.694 176.870 -0.365 0.000 1.078 311 L CA 1.033 55.303 54.840 -0.949 0.000 0.749 311 L CB -0.283 41.456 42.059 -0.533 0.000 0.901 311 L HN 0.187 nan 8.230 nan 0.000 0.433 312 I N 0.687 121.072 120.570 -0.309 0.000 2.208 312 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 312 I C 2.882 178.863 176.117 -0.227 0.000 1.097 312 I CA 1.560 62.721 61.300 -0.233 0.000 1.363 312 I CB -1.994 35.836 38.000 -0.284 0.000 1.051 312 I HN 0.320 nan 8.210 nan 0.000 0.413 313 A N 0.323 122.991 122.820 -0.255 0.000 1.933 313 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 313 A C 2.351 179.913 177.584 -0.038 0.000 1.175 313 A CA 1.183 53.126 52.037 -0.156 0.000 0.628 313 A CB -1.059 17.950 19.000 0.016 0.000 0.814 313 A HN 0.357 nan 8.150 nan 0.000 0.444 314 F N 0.503 120.363 119.950 -0.150 0.000 2.102 314 F HA -0.179 4.348 4.527 -0.000 0.000 0.298 314 F C 2.026 177.758 175.800 -0.112 0.000 1.105 314 F CA 1.793 59.758 58.000 -0.060 0.000 1.239 314 F CB -0.146 38.864 39.000 0.016 0.000 0.991 314 F HN 0.150 nan 8.300 nan 0.000 0.474 315 L N -0.768 120.510 121.223 0.092 0.000 2.012 315 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 315 L C 2.328 179.026 176.870 -0.286 0.000 1.073 315 L CA 1.130 55.867 54.840 -0.172 0.000 0.748 315 L CB -1.087 40.881 42.059 -0.151 0.000 0.891 315 L HN -0.002 nan 8.230 nan 0.000 0.431 316 V N -0.117 119.750 119.914 -0.078 0.000 2.282 316 V HA -0.326 3.794 4.120 -0.000 0.000 0.249 316 V C 2.146 178.244 176.094 0.007 0.000 1.057 316 V CA 2.073 64.393 62.300 0.034 0.000 1.032 316 V CB -0.586 31.233 31.823 -0.006 0.000 0.645 316 V HN 0.451 nan 8.190 nan 0.000 0.447 317 D N -0.254 120.110 120.400 -0.060 0.000 2.178 317 D HA -0.092 4.548 4.640 -0.000 0.000 0.201 317 D C 2.058 178.291 176.300 -0.112 0.000 0.980 317 D CA 1.184 55.127 54.000 -0.094 0.000 0.842 317 D CB -0.133 40.543 40.800 -0.207 0.000 0.948 317 D HN 0.420 nan 8.370 nan 0.000 0.472 318 I N -0.164 120.313 120.570 -0.155 0.000 2.163 318 I HA -0.278 3.892 4.170 -0.000 0.000 0.240 318 I C 2.176 178.250 176.117 -0.072 0.000 1.081 318 I CA 0.944 62.172 61.300 -0.120 0.000 1.353 318 I CB -0.393 37.514 38.000 -0.156 0.000 1.054 318 I HN 0.039 nan 8.210 nan 0.000 0.407 319 Y N 0.847 121.148 120.300 0.003 0.000 2.151 319 Y HA -0.333 4.217 4.550 -0.000 0.000 0.284 319 Y C 2.729 178.587 175.900 -0.070 0.000 1.166 319 Y CA 1.468 59.549 58.100 -0.032 0.000 1.163 319 Y CB -0.253 38.184 38.460 -0.037 0.000 0.974 319 Y HN 0.251 nan 8.280 nan 0.000 0.511 320 E N 0.482 120.735 120.200 0.088 0.000 2.110 320 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 320 E C 1.586 178.181 176.600 -0.008 0.000 0.988 320 E CA 1.436 57.843 56.400 0.012 0.000 0.804 320 E CB -0.115 29.608 29.700 0.038 0.000 0.745 320 E HN 0.367 nan 8.360 nan 0.000 0.458 321 D N -0.415 119.987 120.400 0.004 0.000 2.178 321 D HA -0.127 4.512 4.640 -0.000 0.000 0.202 321 D C 1.924 178.226 176.300 0.003 0.000 0.974 321 D CA 1.040 55.043 54.000 0.005 0.000 0.841 321 D CB 0.086 40.889 40.800 0.005 0.000 0.953 321 D HN 0.237 nan 8.370 nan 0.000 0.478 322 M N -0.558 119.050 119.600 0.012 0.000 2.077 322 M HA -0.089 4.391 4.480 -0.000 0.000 0.261 322 M C 2.264 178.539 176.300 -0.043 0.000 1.070 322 M CA 1.003 56.309 55.300 0.009 0.000 1.125 322 M CB -0.287 32.350 32.600 0.061 0.000 1.339 322 M HN 0.067 nan 8.290 nan 0.000 0.409 323 L N -0.275 120.872 121.223 -0.126 0.000 2.129 323 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 323 L C 2.325 179.111 176.870 -0.139 0.000 1.087 323 L CA 1.121 55.785 54.840 -0.294 0.000 0.757 323 L CB -0.763 40.798 42.059 -0.829 0.000 0.896 323 L HN 0.295 nan 8.230 nan 0.000 0.434 324 E N 0.490 120.665 120.200 -0.042 0.000 2.153 324 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 324 E C 0.648 177.272 176.600 0.040 0.000 0.988 324 E CA 0.777 57.214 56.400 0.062 0.000 0.811 324 E CB 0.090 29.822 29.700 0.053 0.000 0.746 324 E HN 0.369 nan 8.360 nan 0.000 0.466 325 N N 0.878 119.586 118.700 0.012 0.000 3.025 325 N HA 0.065 4.805 4.740 -0.000 0.000 0.315 325 N C -0.760 174.753 175.510 0.006 0.000 1.511 325 N CA 0.644 53.700 53.050 0.010 0.000 1.097 325 N CB 0.485 38.973 38.487 0.001 0.000 1.395 325 N HN 0.195 nan 8.380 nan 0.000 0.511 326 Q N -0.386 119.423 119.800 0.014 0.000 2.368 326 Q HA -0.204 4.136 4.340 -0.000 0.000 0.371 326 Q C 0.919 176.919 176.000 0.000 0.000 1.284 326 Q CA 1.031 56.840 55.803 0.012 0.000 1.193 326 Q CB -2.730 26.017 28.738 0.015 0.000 1.376 326 Q HN 0.734 nan 8.270 nan 0.000 0.320 327 C N -1.346 117.949 119.300 -0.009 0.000 2.560 327 C HA 0.842 5.302 4.460 -0.000 0.000 0.334 327 C C 0.820 175.805 174.990 -0.009 0.000 1.404 327 C CA -0.248 58.765 59.018 -0.007 0.000 2.410 327 C CB 0.687 28.424 27.740 -0.006 0.000 2.268 327 C HN 1.283 nan 8.230 nan 0.000 0.673 328 D N 0.970 121.366 120.400 -0.006 0.000 2.312 328 D HA 0.400 5.040 4.640 -0.000 0.000 0.252 328 D C 0.284 176.575 176.300 -0.014 0.000 1.150 328 D CA -0.188 53.807 54.000 -0.008 0.000 0.870 328 D CB -0.080 40.718 40.800 -0.004 0.000 1.153 328 D HN 0.822 nan 8.370 nan 0.000 0.457 329 N N 0.937 119.626 118.700 -0.018 0.000 2.861 329 N HA -0.163 4.577 4.740 -0.000 0.000 0.247 329 N C 1.184 176.670 175.510 -0.040 0.000 1.117 329 N CA 0.845 53.878 53.050 -0.028 0.000 0.703 329 N CB -1.096 37.372 38.487 -0.032 0.000 1.052 329 N HN 0.792 nan 8.380 nan 0.000 0.555 330 K N 0.968 121.349 120.400 -0.033 0.000 2.032 330 K HA -0.309 4.011 4.320 -0.000 0.000 0.218 330 K C 2.105 178.674 176.600 -0.051 0.000 1.054 330 K CA 2.794 59.055 56.287 -0.043 0.000 0.941 330 K CB -0.032 32.458 32.500 -0.017 0.000 0.720 330 K HN 0.525 nan 8.250 nan 0.000 0.449 331 E N 0.996 121.176 120.200 -0.034 0.000 2.118 331 E HA -0.266 4.083 4.350 -0.000 0.000 0.195 331 E C 1.586 178.150 176.600 -0.060 0.000 0.992 331 E CA 2.008 58.387 56.400 -0.035 0.000 0.804 331 E CB -0.897 28.789 29.700 -0.024 0.000 0.741 331 E HN 0.663 nan 8.360 nan 0.000 0.458 332 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 1.829 178.039 176.300 -0.149 0.000 0.976 332 D CA 1.016 54.961 54.000 -0.091 0.000 0.831 332 D CB -0.022 40.733 40.800 -0.074 0.000 0.974 332 D HN 0.325 nan 8.370 nan 0.000 0.469 333 I N 0.680 121.154 120.570 -0.159 0.000 2.179 333 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 333 I C 2.390 178.340 176.117 -0.278 0.000 1.088 333 I CA 0.652 61.799 61.300 -0.256 0.000 1.357 333 I CB -1.214 36.696 38.000 -0.151 0.000 1.051 333 I HN 0.238 nan 8.210 nan 0.000 0.409 334 L N 1.716 122.838 121.223 -0.169 0.000 2.081 334 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 334 L C 2.063 178.859 176.870 -0.123 0.000 1.080 334 L CA 1.948 56.714 54.840 -0.123 0.000 0.754 334 L CB -0.954 41.070 42.059 -0.059 0.000 0.893 334 L HN 0.268 nan 8.230 nan 0.000 0.433 335 N N -0.238 118.382 118.700 -0.133 0.000 2.331 335 N HA -0.138 4.602 4.740 -0.000 0.000 0.180 335 N C 1.704 177.118 175.510 -0.161 0.000 1.019 335 N CA 1.144 54.124 53.050 -0.117 0.000 0.881 335 N CB -0.124 38.306 38.487 -0.094 0.000 0.972 335 N HN 0.516 nan 8.380 nan 0.000 0.435 336 K N 1.005 121.237 120.400 -0.280 0.000 2.097 336 K HA 0.032 4.352 4.320 -0.000 0.000 0.205 336 K C 2.114 178.545 176.600 -0.282 0.000 1.050 336 K CA 1.021 57.081 56.287 -0.379 0.000 0.938 336 K CB -0.020 31.995 32.500 -0.809 0.000 0.718 336 K HN 0.082 nan 8.250 nan 0.000 0.442 337 A N 1.824 124.489 122.820 -0.257 0.000 1.828 337 A HA -0.148 4.171 4.320 -0.000 0.000 0.215 337 A C 2.153 179.723 177.584 -0.024 0.000 1.203 337 A CA 1.276 53.304 52.037 -0.016 0.000 0.614 337 A CB -0.925 18.082 19.000 0.011 0.000 0.844 337 A HN 0.149 nan 8.150 nan 0.000 0.445 338 L N -0.568 120.629 121.223 -0.044 0.000 2.051 338 L HA -0.287 4.053 4.340 -0.000 0.000 0.214 338 L C 3.126 179.970 176.870 -0.043 0.000 1.076 338 L CA 2.119 56.938 54.840 -0.034 0.000 0.758 338 L CB -1.294 40.744 42.059 -0.034 0.000 0.890 338 L HN 0.668 nan 8.230 nan 0.000 0.433 339 E N 0.786 120.951 120.200 -0.058 0.000 2.058 339 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 339 E C 2.059 178.623 176.600 -0.060 0.000 0.997 339 E CA 1.833 58.200 56.400 -0.056 0.000 0.801 339 E CB -0.913 28.749 29.700 -0.062 0.000 0.746 339 E HN 0.548 nan 8.360 nan 0.000 0.450 340 L N -0.357 120.832 121.223 -0.057 0.000 2.056 340 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 340 L C 2.917 179.680 176.870 -0.179 0.000 1.078 340 L CA 1.165 55.948 54.840 -0.095 0.000 0.749 340 L CB -0.445 41.587 42.059 -0.045 0.000 0.901 340 L HN 0.463 nan 8.230 nan 0.000 0.433 341 C N -0.029 119.189 119.300 -0.136 0.000 2.398 341 C HA -0.199 4.261 4.460 -0.000 0.000 0.276 341 C C 2.806 177.735 174.990 -0.102 0.000 1.222 341 C CA 1.151 60.087 59.018 -0.137 0.000 1.746 341 C CB -0.601 27.142 27.740 0.006 0.000 2.039 341 C HN 0.506 nan 8.230 nan 0.000 0.470 342 E N 0.797 120.964 120.200 -0.056 0.000 2.153 342 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 342 E C 1.815 178.379 176.600 -0.061 0.000 0.988 342 E CA 1.129 57.510 56.400 -0.031 0.000 0.811 342 E CB -0.385 29.302 29.700 -0.022 0.000 0.746 342 E HN 0.625 nan 8.360 nan 0.000 0.466 343 I N -0.122 120.388 120.570 -0.100 0.000 2.286 343 I HA -0.264 3.906 4.170 -0.000 0.000 0.248 343 I C 2.180 178.206 176.117 -0.152 0.000 1.115 343 I CA 0.726 61.960 61.300 -0.109 0.000 1.392 343 I CB -0.230 37.701 38.000 -0.116 0.000 1.065 343 I HN 0.140 nan 8.210 nan 0.000 0.418 344 L N 0.514 121.577 121.223 -0.268 0.000 2.005 344 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 344 L C 2.896 179.688 176.870 -0.130 0.000 1.072 344 L CA 1.471 56.075 54.840 -0.394 0.000 0.744 344 L CB -0.675 40.732 42.059 -1.087 0.000 0.895 344 L HN 0.222 nan 8.230 nan 0.000 0.433 345 A N -0.051 122.762 122.820 -0.012 0.000 1.865 345 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 345 A C 2.487 180.114 177.584 0.072 0.000 1.191 345 A CA 2.174 54.295 52.037 0.140 0.000 0.623 345 A CB -0.496 18.596 19.000 0.153 0.000 0.826 345 A HN 0.256 nan 8.150 nan 0.000 0.444 346 K N -0.686 119.726 120.400 0.021 0.000 2.155 346 K HA -0.031 4.289 4.320 -0.000 0.000 0.203 346 K C 1.681 178.280 176.600 -0.001 0.000 1.052 346 K CA 1.654 57.947 56.287 0.010 0.000 0.948 346 K CB -0.325 32.173 32.500 -0.003 0.000 0.728 346 K HN 0.987 nan 8.250 nan 0.000 0.448 347 E N -2.011 118.177 120.200 -0.021 0.000 2.608 347 E HA 0.184 4.534 4.350 -0.000 0.000 0.204 347 E C 1.633 178.208 176.600 -0.041 0.000 0.884 347 E CA -0.356 56.028 56.400 -0.027 0.000 1.533 347 E CB 0.169 29.849 29.700 -0.033 0.000 1.559 347 E HN -0.026 nan 8.360 nan 0.000 0.864 348 K N 0.639 120.997 120.400 -0.070 0.000 2.098 348 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 348 K C 0.218 176.777 176.600 -0.069 0.000 1.051 348 K CA 1.120 57.350 56.287 -0.095 0.000 0.957 348 K CB 0.200 32.606 32.500 -0.157 0.000 0.738 348 K HN 0.009 nan 8.250 nan 0.000 0.447 349 D N 0.843 121.227 120.400 -0.026 0.000 2.861 349 D HA 0.043 4.683 4.640 -0.000 0.000 0.357 349 D C 0.770 177.179 176.300 0.182 0.000 1.250 349 D CA -0.032 54.025 54.000 0.096 0.000 0.802 349 D CB 0.404 41.343 40.800 0.231 0.000 1.141 349 D HN 0.099 nan 8.370 nan 0.000 0.489 350 T N -1.359 113.255 114.554 0.100 0.000 2.699 350 T HA -0.229 4.121 4.350 -0.000 0.000 0.268 350 T C 2.113 176.882 174.700 0.114 0.000 1.036 350 T CA 0.673 62.834 62.100 0.103 0.000 1.147 350 T CB -0.347 68.553 68.868 0.053 0.000 0.862 350 T HN 0.409 nan 8.240 nan 0.000 0.446 351 I N 0.503 121.129 120.570 0.094 0.000 2.502 351 I HA -0.112 4.058 4.170 -0.000 0.000 0.258 351 I C 2.274 178.437 176.117 0.077 0.000 1.172 351 I CA 1.231 62.573 61.300 0.070 0.000 1.430 351 I CB -0.038 37.993 38.000 0.051 0.000 1.086 351 I HN 0.147 nan 8.210 nan 0.000 0.440 352 R N 0.126 120.709 120.500 0.138 0.000 2.552 352 R HA 0.041 4.381 4.340 -0.000 0.000 0.314 352 R C 1.786 178.205 176.300 0.198 0.000 1.041 352 R CA -0.184 55.977 56.100 0.101 0.000 1.076 352 R CB 0.156 30.458 30.300 0.003 0.000 1.290 352 R HN 0.238 nan 8.270 nan 0.000 0.563 353 K N 1.798 122.325 120.400 0.212 0.000 2.049 353 K HA -0.284 4.036 4.320 -0.000 0.000 0.219 353 K C 0.885 177.592 176.600 0.179 0.000 1.056 353 K CA 2.092 58.505 56.287 0.210 0.000 0.946 353 K CB 0.087 32.662 32.500 0.125 0.000 0.723 353 K HN 0.276 nan 8.250 nan 0.000 0.453 354 E N -0.912 119.359 120.200 0.117 0.000 2.153 354 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 354 E C 1.967 178.634 176.600 0.112 0.000 0.988 354 E CA 1.174 57.631 56.400 0.095 0.000 0.811 354 E CB -0.247 29.484 29.700 0.051 0.000 0.746 354 E HN 0.448 nan 8.360 nan 0.000 0.466 355 Y N 0.053 120.326 120.300 -0.044 0.000 2.163 355 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 355 Y C 1.654 177.531 175.900 -0.038 0.000 1.136 355 Y CA 1.517 59.548 58.100 -0.115 0.000 1.147 355 Y CB -0.549 37.682 38.460 -0.382 0.000 0.987 355 Y HN 0.043 nan 8.280 nan 0.000 0.509 356 W N 0.684 121.969 121.300 -0.025 0.000 2.358 356 W HA -0.165 4.495 4.660 -0.000 0.000 0.303 356 W C 2.464 178.914 176.519 -0.116 0.000 1.208 356 W CA 0.875 58.144 57.345 -0.128 0.000 1.274 356 W CB -0.173 29.289 29.460 0.003 0.000 1.138 356 W HN -0.153 nan 8.180 nan 0.000 0.515 357 R N -0.300 120.308 120.500 0.181 0.000 2.096 357 R HA -0.213 4.127 4.340 -0.000 0.000 0.235 357 R C 1.953 178.289 176.300 0.060 0.000 1.127 357 R CA 1.660 57.824 56.100 0.106 0.000 0.968 357 R CB -1.548 28.813 30.300 0.101 0.000 0.861 357 R HN 0.407 nan 8.270 nan 0.000 0.440 358 Y N 1.444 121.691 120.300 -0.089 0.000 2.242 358 Y HA -0.141 4.409 4.550 -0.000 0.000 0.291 358 Y C 2.061 177.864 175.900 -0.161 0.000 1.137 358 Y CA 1.058 59.083 58.100 -0.126 0.000 1.181 358 Y CB -0.195 38.172 38.460 -0.155 0.000 0.989 358 Y HN -0.162 nan 8.280 nan 0.000 0.527 359 I N 0.669 120.952 120.570 -0.478 0.000 2.202 359 I HA -0.191 3.979 4.170 -0.000 0.000 0.242 359 I C 2.703 178.677 176.117 -0.238 0.000 1.091 359 I CA 1.540 62.548 61.300 -0.486 0.000 1.368 359 I CB -1.960 35.875 38.000 -0.275 0.000 1.058 359 I HN 0.427 nan 8.210 nan 0.000 0.410 360 G N 1.137 109.881 108.800 -0.093 0.000 2.491 360 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 360 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 360 G C 1.827 176.685 174.900 -0.070 0.000 1.180 360 G CA 0.535 45.610 45.100 -0.042 0.000 0.774 360 G HN 0.334 nan 8.290 nan 0.000 0.562 361 R N 0.415 120.863 120.500 -0.086 0.000 2.105 361 R HA -0.065 4.275 4.340 -0.000 0.000 0.239 361 R C 2.954 179.185 176.300 -0.115 0.000 1.135 361 R CA 1.448 57.503 56.100 -0.074 0.000 0.967 361 R CB -0.443 29.832 30.300 -0.042 0.000 0.861 361 R HN 0.339 nan 8.270 nan 0.000 0.442 362 S N 1.315 116.884 115.700 -0.218 0.000 2.368 362 S HA -0.072 4.398 4.470 -0.000 0.000 0.225 362 S C 2.039 176.564 174.600 -0.125 0.000 1.030 362 S CA 1.008 59.072 58.200 -0.227 0.000 0.999 362 S CB -0.174 62.792 63.200 -0.391 0.000 0.844 362 S HN 0.206 nan 8.310 nan 0.000 0.459 363 L N 1.399 122.582 121.223 -0.066 0.000 2.046 363 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 363 L C 3.025 179.937 176.870 0.070 0.000 1.077 363 L CA 1.136 56.016 54.840 0.067 0.000 0.747 363 L CB -0.939 41.169 42.059 0.081 0.000 0.896 363 L HN 0.268 nan 8.230 nan 0.000 0.432 364 Q N -0.125 119.679 119.800 0.008 0.000 2.014 364 Q HA -0.217 4.123 4.340 -0.000 0.000 0.207 364 Q C 2.458 178.445 176.000 -0.023 0.000 0.993 364 Q CA 1.844 57.648 55.803 0.002 0.000 0.850 364 Q CB -0.898 27.832 28.738 -0.014 0.000 0.916 364 Q HN 0.848 nan 8.270 nan 0.000 0.417 365 S N -0.389 115.279 115.700 -0.054 0.000 2.555 365 S HA -0.001 4.469 4.470 -0.000 0.000 0.230 365 S C 1.580 176.106 174.600 -0.124 0.000 0.978 365 S CA 1.238 59.396 58.200 -0.070 0.000 0.934 365 S CB -0.029 63.133 63.200 -0.063 0.000 0.766 365 S HN 0.294 nan 8.310 nan 0.000 0.533 366 K N 1.134 121.413 120.400 -0.202 0.000 2.335 366 K HA 0.192 4.511 4.320 -0.000 0.000 0.195 366 K C -0.556 175.663 176.600 -0.635 0.000 1.058 366 K CA 0.469 56.494 56.287 -0.436 0.000 0.988 366 K CB 0.200 32.357 32.500 -0.572 0.000 0.880 366 K HN 0.597 nan 8.250 nan 0.000 0.513 367 H N -0.816 118.238 119.070 -0.026 0.000 2.761 367 H HA 0.530 5.086 4.556 -0.000 0.000 0.263 367 H C -1.208 174.106 175.328 -0.023 0.000 1.292 367 H CA -0.539 55.496 56.048 -0.021 0.000 1.540 367 H CB 1.314 31.064 29.762 -0.020 0.000 1.569 367 H HN -0.061 nan 8.280 nan 0.000 0.510 368 S N 0.000 115.728 115.700 0.047 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.215 58.200 0.024 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