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_K 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 0.000 175.810 175.800 0.016 0.000 0.967 55 F CA 0.000 58.006 58.000 0.010 0.000 1.383 55 F CB 0.000 39.006 39.000 0.009 0.000 1.145 56 L N 2.364 123.746 121.223 0.265 0.000 2.536 56 L HA 0.377 4.718 4.340 0.001 0.000 0.282 56 L C 0.517 177.505 176.870 0.198 0.000 1.147 56 L CA 0.201 55.134 54.840 0.155 0.000 0.936 56 L CB -0.298 41.791 42.059 0.050 0.000 1.279 56 L HN 0.298 nan 8.230 nan 0.000 0.461 57 S N 3.428 119.217 115.700 0.149 0.000 2.558 57 S HA 0.040 4.510 4.470 0.001 0.000 0.288 57 S C 1.570 176.207 174.600 0.063 0.000 1.318 57 S CA -0.282 57.973 58.200 0.092 0.000 1.056 57 S CB 0.380 63.611 63.200 0.051 0.000 0.853 57 S HN 0.704 nan 8.310 nan 0.000 0.505 58 L N 2.942 124.098 121.223 -0.112 0.000 2.187 58 L HA -0.083 4.258 4.340 0.001 0.000 0.213 58 L C 1.232 177.863 176.870 -0.398 0.000 1.100 58 L CA 1.167 55.720 54.840 -0.479 0.000 0.765 58 L CB -0.180 41.665 42.059 -0.357 0.000 0.904 58 L HN 0.613 nan 8.230 nan 0.000 0.437 59 D N -1.308 118.999 120.400 -0.155 0.000 2.340 59 D HA 0.031 4.672 4.640 0.001 0.000 0.217 59 D C 0.774 177.064 176.300 -0.017 0.000 1.081 59 D CA 0.147 54.096 54.000 -0.085 0.000 0.842 59 D CB 0.275 41.045 40.800 -0.050 0.000 0.934 59 D HN -0.006 nan 8.370 nan 0.000 0.511 60 S N 1.676 117.392 115.700 0.027 0.000 2.562 60 S HA 0.077 4.548 4.470 0.001 0.000 0.281 60 S C -1.035 173.612 174.600 0.079 0.000 1.333 60 S CA -1.067 57.173 58.200 0.068 0.000 1.052 60 S CB 1.223 64.487 63.200 0.106 0.000 0.884 60 S HN -0.035 nan 8.310 nan 0.000 0.506 61 P HA -0.076 nan 4.420 nan 0.000 0.218 61 P C 0.957 178.288 177.300 0.051 0.000 1.149 61 P CA 1.356 64.482 63.100 0.044 0.000 0.817 61 P CB -0.426 31.289 31.700 0.026 0.000 0.785 62 T N -5.445 109.137 114.554 0.046 0.000 3.163 62 T HA 0.053 4.404 4.350 0.001 0.000 0.252 62 T C 0.521 175.232 174.700 0.018 0.000 1.056 62 T CA -0.772 61.339 62.100 0.018 0.000 0.947 62 T CB -1.304 67.557 68.868 -0.013 0.000 1.016 62 T HN -0.021 nan 8.240 nan 0.000 0.554 63 Y N 1.909 122.183 120.300 -0.043 0.000 2.788 63 Y HA 0.347 4.898 4.550 0.001 0.000 0.341 63 Y C -0.498 175.356 175.900 -0.077 0.000 1.258 63 Y CA -0.048 58.015 58.100 -0.062 0.000 1.503 63 Y CB 0.452 38.884 38.460 -0.047 0.000 1.325 63 Y HN 0.054 nan 8.280 nan 0.000 0.614 64 V N 7.450 126.774 119.914 -0.983 0.000 2.638 64 V HA 0.230 4.350 4.120 0.001 0.000 0.306 64 V C -0.283 175.275 176.094 -0.893 0.000 1.052 64 V CA -1.304 60.600 62.300 -0.661 0.000 0.885 64 V CB 1.654 33.219 31.823 -0.429 0.000 0.999 64 V HN 0.717 nan 8.190 nan 0.000 0.424 65 L N 3.276 124.271 121.223 -0.381 0.000 2.499 65 L HA 0.059 4.400 4.340 0.001 0.000 0.281 65 L C 1.158 177.809 176.870 -0.365 0.000 1.234 65 L CA 0.367 55.090 54.840 -0.196 0.000 0.839 65 L CB 0.132 42.189 42.059 -0.004 0.000 1.104 65 L HN 0.706 nan 8.230 nan 0.000 0.500 66 Y N 1.127 121.141 120.300 -0.477 0.000 2.274 66 Y HA -0.221 4.329 4.550 0.001 0.000 0.290 66 Y C 2.514 177.976 175.900 -0.730 0.000 1.145 66 Y CA 1.500 59.085 58.100 -0.858 0.000 1.203 66 Y CB -0.204 37.345 38.460 -1.518 0.000 0.984 66 Y HN 0.568 nan 8.280 nan 0.000 0.533 67 R N 0.020 120.377 120.500 -0.237 0.000 2.241 67 R HA -0.116 4.224 4.340 0.001 0.000 0.224 67 R C 0.331 176.653 176.300 0.037 0.000 1.101 67 R CA 1.935 58.085 56.100 0.082 0.000 0.995 67 R CB -0.236 30.187 30.300 0.205 0.000 0.870 67 R HN 0.149 nan 8.270 nan 0.000 0.463 68 D N 0.384 120.749 120.400 -0.058 0.000 2.402 68 D HA 0.108 4.749 4.640 0.001 0.000 0.216 68 D C -0.311 175.943 176.300 -0.075 0.000 1.128 68 D CA 0.023 53.994 54.000 -0.049 0.000 0.833 68 D CB 0.385 41.146 40.800 -0.065 0.000 0.971 68 D HN 0.211 nan 8.370 nan 0.000 0.503 69 R N 0.322 120.774 120.500 -0.081 0.000 2.312 69 R HA 0.514 4.854 4.340 0.001 0.000 0.311 69 R C 1.016 177.351 176.300 0.058 0.000 1.004 69 R CA -0.313 55.763 56.100 -0.040 0.000 0.902 69 R CB 1.628 31.909 30.300 -0.031 0.000 1.073 69 R HN -0.120 nan 8.270 nan 0.000 0.457 70 A N 3.247 126.076 122.820 0.015 0.000 1.902 70 A HA -0.193 4.128 4.320 0.001 0.000 0.217 70 A C 1.461 179.050 177.584 0.008 0.000 1.181 70 A CA 1.384 53.429 52.037 0.013 0.000 0.623 70 A CB -0.196 18.792 19.000 -0.019 0.000 0.818 70 A HN 0.795 nan 8.150 nan 0.000 0.443 71 E N -1.298 118.884 120.200 -0.030 0.000 2.333 71 E HA -0.191 4.160 4.350 0.001 0.000 0.198 71 E C 0.991 177.421 176.600 -0.284 0.000 1.007 71 E CA 1.094 57.391 56.400 -0.173 0.000 0.845 71 E CB -0.348 29.194 29.700 -0.263 0.000 0.766 71 E HN 0.902 nan 8.360 nan 0.000 0.507 72 W N -0.106 121.206 121.300 0.020 0.000 3.127 72 W HA 0.506 5.166 4.660 0.001 0.000 0.344 72 W C 1.905 178.509 176.519 0.141 0.000 1.151 72 W CA 0.029 57.435 57.345 0.102 0.000 1.765 72 W CB 0.133 29.641 29.460 0.081 0.000 1.085 72 W HN 0.065 nan 8.180 nan 0.000 0.596 73 A N 1.246 124.203 122.820 0.227 0.000 1.986 73 A HA -0.288 4.033 4.320 0.001 0.000 0.220 73 A C 1.837 179.511 177.584 0.150 0.000 1.171 73 A CA 2.288 54.428 52.037 0.171 0.000 0.640 73 A CB -0.768 18.286 19.000 0.090 0.000 0.811 73 A HN 0.464 nan 8.150 nan 0.000 0.451 74 D N -1.327 119.143 120.400 0.117 0.000 2.363 74 D HA -0.001 4.640 4.640 0.001 0.000 0.220 74 D C 0.328 176.693 176.300 0.108 0.000 0.994 74 D CA 0.230 54.279 54.000 0.082 0.000 0.890 74 D CB -0.083 40.736 40.800 0.032 0.000 0.906 74 D HN 0.274 nan 8.370 nan 0.000 0.530 75 I N 2.113 122.802 120.570 0.199 0.000 2.359 75 I HA 0.176 4.346 4.170 0.001 0.000 0.294 75 I C -0.145 176.038 176.117 0.109 0.000 0.987 75 I CA -0.754 60.661 61.300 0.191 0.000 1.225 75 I CB 1.557 39.782 38.000 0.374 0.000 1.366 75 I HN -0.197 nan 8.210 nan 0.000 0.466 76 D N 8.354 128.752 120.400 -0.004 0.000 2.313 76 D HA 0.256 4.896 4.640 0.001 0.000 0.239 76 D C -2.074 174.081 176.300 -0.241 0.000 1.142 76 D CA -1.015 52.936 54.000 -0.082 0.000 0.847 76 D CB 1.230 42.001 40.800 -0.047 0.000 1.082 76 D HN 0.245 nan 8.370 nan 0.000 0.480 77 P HA -0.018 nan 4.420 nan 0.000 0.265 77 P C -0.283 176.841 177.300 -0.293 0.000 1.193 77 P CA -0.220 62.502 63.100 -0.630 0.000 0.765 77 P CB 0.911 32.164 31.700 -0.746 0.000 0.823 78 V N 6.210 125.976 119.914 -0.246 0.000 2.350 78 V HA 0.278 4.399 4.120 0.001 0.000 0.276 78 V C -1.564 174.477 176.094 -0.090 0.000 1.028 78 V CA -1.707 60.510 62.300 -0.138 0.000 0.860 78 V CB 1.141 32.887 31.823 -0.127 0.000 0.990 78 V HN 0.608 nan 8.190 nan 0.000 0.453 79 P HA 0.278 nan 4.420 nan 0.000 0.281 79 P C -1.298 176.002 177.300 0.001 0.000 1.264 79 P CA -0.689 62.402 63.100 -0.014 0.000 0.824 79 P CB 1.235 32.933 31.700 -0.005 0.000 1.092 80 Q N 1.886 121.701 119.800 0.023 0.000 2.256 80 Q HA 0.414 4.755 4.340 0.001 0.000 0.257 80 Q C -1.227 174.791 176.000 0.030 0.000 0.936 80 Q CA -0.650 55.170 55.803 0.029 0.000 0.903 80 Q CB 0.582 29.347 28.738 0.045 0.000 1.263 80 Q HN 0.386 nan 8.270 nan 0.000 0.440 81 N N 1.280 119.993 118.700 0.022 0.000 2.410 81 N HA 0.240 4.981 4.740 0.001 0.000 0.287 81 N C -1.652 173.868 175.510 0.017 0.000 1.044 81 N CA -0.794 52.268 53.050 0.019 0.000 0.881 81 N CB 1.770 40.264 38.487 0.012 0.000 1.405 81 N HN 0.568 nan 8.380 nan 0.000 0.490 82 D N 1.265 121.675 120.400 0.016 0.000 2.336 82 D HA 0.303 4.943 4.640 0.001 0.000 0.228 82 D C 0.967 177.271 176.300 0.007 0.000 1.120 82 D CA 0.442 54.449 54.000 0.012 0.000 0.839 82 D CB -0.020 40.785 40.800 0.009 0.000 0.932 82 D HN 0.884 nan 8.370 nan 0.000 0.509 83 G N 1.875 110.679 108.800 0.007 0.000 2.698 83 G HA2 -0.254 3.707 3.960 0.001 0.000 0.233 83 G HA3 -0.254 3.707 3.960 0.001 0.000 0.233 83 G C -1.242 173.660 174.900 0.003 0.000 1.352 83 G CA -0.337 44.766 45.100 0.005 0.000 0.879 83 G HN 0.121 nan 8.290 nan 0.000 0.567 84 P HA 0.042 nan 4.420 nan 0.000 0.215 84 P C 0.754 178.053 177.300 -0.002 0.000 1.153 84 P CA 1.789 64.890 63.100 0.000 0.000 0.853 84 P CB 0.029 31.729 31.700 0.000 0.000 0.788 85 S N 1.649 117.347 115.700 -0.002 0.000 2.399 85 S HA 0.320 4.790 4.470 0.001 0.000 0.215 85 S C -2.352 172.245 174.600 -0.006 0.000 1.456 85 S CA -0.944 57.253 58.200 -0.005 0.000 1.199 85 S CB 0.900 64.097 63.200 -0.005 0.000 1.063 85 S HN 0.186 nan 8.310 nan 0.000 0.476 86 P HA 0.235 nan 4.420 nan 0.000 0.268 86 P C -0.723 176.567 177.300 -0.017 0.000 1.204 86 P CA -0.212 62.881 63.100 -0.011 0.000 0.768 86 P CB 0.770 32.461 31.700 -0.014 0.000 0.842 87 V N 3.146 123.050 119.914 -0.016 0.000 2.581 87 V HA 0.092 4.213 4.120 0.001 0.000 0.303 87 V C 0.831 176.909 176.094 -0.026 0.000 1.041 87 V CA -0.806 61.482 62.300 -0.019 0.000 0.907 87 V CB 1.647 33.463 31.823 -0.012 0.000 0.994 87 V HN 0.464 nan 8.190 nan 0.000 0.442 88 V N 2.355 122.249 119.914 -0.033 0.000 5.043 88 V HA -0.239 3.881 4.120 0.001 0.000 0.267 88 V C 0.724 176.780 176.094 -0.064 0.000 0.597 88 V CA 1.477 63.751 62.300 -0.044 0.000 0.703 88 V CB -1.714 30.090 31.823 -0.032 0.000 0.558 88 V HN 1.121 nan 8.190 nan 0.000 1.038 89 Q N 0.734 120.490 119.800 -0.073 0.000 2.293 89 Q HA 0.489 4.830 4.340 0.001 0.000 0.263 89 Q C -0.124 175.768 176.000 -0.179 0.000 1.002 89 Q CA -0.422 55.321 55.803 -0.101 0.000 0.910 89 Q CB 0.788 29.480 28.738 -0.077 0.000 1.185 89 Q HN 0.738 nan 8.270 nan 0.000 0.401 90 I N 5.611 126.012 120.570 -0.281 0.000 2.371 90 I HA 0.153 4.324 4.170 0.001 0.000 0.290 90 I C 0.033 175.715 176.117 -0.725 0.000 1.028 90 I CA -0.994 60.001 61.300 -0.508 0.000 1.345 90 I CB 0.687 38.291 38.000 -0.660 0.000 1.407 90 I HN 0.635 nan 8.210 nan 0.000 0.501 91 I N 4.889 125.128 120.570 -0.551 0.000 2.441 91 I HA 0.302 4.473 4.170 0.001 0.000 0.287 91 I C -0.945 174.837 176.117 -0.558 0.000 1.049 91 I CA 0.043 61.088 61.300 -0.424 0.000 1.381 91 I CB -0.134 37.736 38.000 -0.216 0.000 1.409 91 I HN 0.275 nan 8.210 nan 0.000 0.523 92 Y N 3.549 123.755 120.300 -0.157 0.000 2.429 92 Y HA 0.558 5.108 4.550 0.001 0.000 0.342 92 Y C 0.946 176.819 175.900 -0.044 0.000 1.004 92 Y CA -0.909 57.076 58.100 -0.192 0.000 1.075 92 Y CB 1.988 40.329 38.460 -0.198 0.000 1.214 92 Y HN 0.834 nan 8.280 nan 0.000 0.455 93 S N 0.860 116.677 115.700 0.194 0.000 2.596 93 S HA 0.051 4.522 4.470 0.001 0.000 0.260 93 S C 0.964 175.682 174.600 0.197 0.000 1.336 93 S CA -0.629 57.670 58.200 0.165 0.000 0.993 93 S CB 0.936 64.234 63.200 0.163 0.000 0.923 93 S HN 0.770 nan 8.310 nan 0.000 0.567 94 E N 1.111 121.398 120.200 0.145 0.000 2.058 94 E HA -0.153 4.198 4.350 0.001 0.000 0.194 94 E C 1.982 178.681 176.600 0.165 0.000 0.997 94 E CA 1.371 57.855 56.400 0.141 0.000 0.801 94 E CB -0.314 29.453 29.700 0.110 0.000 0.746 94 E HN 0.661 nan 8.360 nan 0.000 0.450 95 K N -0.194 120.299 120.400 0.154 0.000 2.009 95 K HA -0.158 4.162 4.320 0.001 0.000 0.210 95 K C 2.165 178.853 176.600 0.147 0.000 1.049 95 K CA 1.257 57.624 56.287 0.133 0.000 0.929 95 K CB -0.394 32.122 32.500 0.026 0.000 0.714 95 K HN 0.045 nan 8.250 nan 0.000 0.440 96 F N 1.560 121.539 119.950 0.049 0.000 2.043 96 F HA -0.300 4.228 4.527 0.001 0.000 0.297 96 F C 2.705 178.515 175.800 0.016 0.000 1.121 96 F CA 1.746 59.767 58.000 0.036 0.000 1.199 96 F CB -0.077 38.957 39.000 0.057 0.000 0.968 96 F HN -0.050 nan 8.300 nan 0.000 0.478 97 R N 0.225 120.927 120.500 0.336 0.000 2.127 97 R HA -0.217 4.123 4.340 0.001 0.000 0.238 97 R C 1.922 178.320 176.300 0.162 0.000 1.134 97 R CA 2.041 58.266 56.100 0.209 0.000 0.975 97 R CB -0.594 29.819 30.300 0.188 0.000 0.865 97 R HN 0.411 nan 8.270 nan 0.000 0.447 98 D N -0.728 119.767 120.400 0.158 0.000 2.084 98 D HA -0.131 4.509 4.640 0.001 0.000 0.196 98 D C 1.795 178.134 176.300 0.064 0.000 0.985 98 D CA 1.521 55.618 54.000 0.162 0.000 0.826 98 D CB 0.068 40.977 40.800 0.181 0.000 0.978 98 D HN 0.076 nan 8.370 nan 0.000 0.456 99 V N -0.164 119.706 119.914 -0.073 0.000 2.287 99 V HA -0.271 3.850 4.120 0.001 0.000 0.248 99 V C 2.065 177.904 176.094 -0.426 0.000 1.053 99 V CA 1.739 63.800 62.300 -0.399 0.000 1.027 99 V CB -0.793 30.763 31.823 -0.444 0.000 0.646 99 V HN 0.324 nan 8.190 nan 0.000 0.447 100 Y N 0.039 120.225 120.300 -0.191 0.000 2.373 100 Y HA -0.127 4.424 4.550 0.001 0.000 0.293 100 Y C 2.440 178.321 175.900 -0.031 0.000 1.129 100 Y CA 1.316 59.356 58.100 -0.100 0.000 1.226 100 Y CB -0.226 38.157 38.460 -0.129 0.000 1.000 100 Y HN 0.303 nan 8.280 nan 0.000 0.549 101 D N -1.243 119.196 120.400 0.065 0.000 2.178 101 D HA -0.181 4.460 4.640 0.001 0.000 0.202 101 D C 1.542 177.731 176.300 -0.184 0.000 0.974 101 D CA 1.393 55.377 54.000 -0.026 0.000 0.841 101 D CB -0.200 40.592 40.800 -0.014 0.000 0.953 101 D HN 0.361 nan 8.370 nan 0.000 0.478 102 Y N -0.606 119.552 120.300 -0.236 0.000 2.420 102 Y HA -0.039 4.512 4.550 0.001 0.000 0.292 102 Y C 1.975 177.689 175.900 -0.310 0.000 1.119 102 Y CA 0.172 58.072 58.100 -0.333 0.000 1.229 102 Y CB -0.309 37.747 38.460 -0.673 0.000 1.026 102 Y HN -0.092 nan 8.280 nan 0.000 0.554 103 F N 1.047 120.798 119.950 -0.331 0.000 2.102 103 F HA -0.185 4.343 4.527 0.001 0.000 0.298 103 F C 2.195 177.853 175.800 -0.238 0.000 1.105 103 F CA 1.533 59.331 58.000 -0.337 0.000 1.239 103 F CB -0.350 38.350 39.000 -0.500 0.000 0.991 103 F HN -0.183 nan 8.300 nan 0.000 0.474 104 R N 0.222 120.574 120.500 -0.247 0.000 2.091 104 R HA -0.159 4.181 4.340 0.001 0.000 0.238 104 R C 2.501 178.606 176.300 -0.325 0.000 1.136 104 R CA 1.380 57.306 56.100 -0.289 0.000 0.959 104 R CB -0.901 29.338 30.300 -0.103 0.000 0.856 104 R HN 0.419 nan 8.270 nan 0.000 0.437 105 A N 0.503 123.164 122.820 -0.265 0.000 1.845 105 A HA -0.140 4.181 4.320 0.001 0.000 0.215 105 A C 2.357 179.833 177.584 -0.179 0.000 1.195 105 A CA 1.626 53.541 52.037 -0.203 0.000 0.616 105 A CB -0.769 18.106 19.000 -0.209 0.000 0.832 105 A HN 0.127 nan 8.150 nan 0.000 0.443 106 V N 0.198 120.013 119.914 -0.165 0.000 2.332 106 V HA -0.232 3.889 4.120 0.001 0.000 0.248 106 V C 2.504 178.375 176.094 -0.373 0.000 1.055 106 V CA 1.806 64.040 62.300 -0.109 0.000 1.038 106 V CB -0.710 31.145 31.823 0.053 0.000 0.651 106 V HN 0.585 nan 8.190 nan 0.000 0.450 107 L N 0.031 120.789 121.223 -0.775 0.000 2.017 107 L HA -0.236 4.104 4.340 0.001 0.000 0.208 107 L C 2.534 179.109 176.870 -0.492 0.000 1.073 107 L CA 2.390 56.623 54.840 -1.011 0.000 0.745 107 L CB -0.843 40.453 42.059 -1.272 0.000 0.894 107 L HN 0.491 nan 8.230 nan 0.000 0.432 108 Q N -0.180 119.415 119.800 -0.343 0.000 2.226 108 Q HA -0.207 4.134 4.340 0.001 0.000 0.204 108 Q C 1.663 177.593 176.000 -0.116 0.000 0.975 108 Q CA 1.405 57.096 55.803 -0.187 0.000 0.866 108 Q CB 0.110 28.759 28.738 -0.149 0.000 0.915 108 Q HN 0.444 nan 8.270 nan 0.000 0.440 109 R N 0.123 120.559 120.500 -0.108 0.000 2.393 109 R HA 0.027 4.367 4.340 0.001 0.000 0.244 109 R C -0.213 176.089 176.300 0.003 0.000 0.920 109 R CA 0.374 56.452 56.100 -0.038 0.000 1.076 109 R CB 0.388 30.678 30.300 -0.017 0.000 1.119 109 R HN 0.174 nan 8.270 nan 0.000 0.524 110 D N 2.612 123.006 120.400 -0.010 0.000 2.702 110 D HA -0.222 4.419 4.640 0.001 0.000 0.233 110 D C -0.523 175.892 176.300 0.192 0.000 1.164 110 D CA 0.831 54.905 54.000 0.123 0.000 0.638 110 D CB -0.739 40.128 40.800 0.111 0.000 1.041 110 D HN 0.423 nan 8.370 nan 0.000 0.422 111 E N 0.586 120.902 120.200 0.193 0.000 2.159 111 E HA 0.001 4.352 4.350 0.001 0.000 0.272 111 E C 0.210 176.948 176.600 0.230 0.000 1.138 111 E CA -0.405 56.102 56.400 0.177 0.000 0.915 111 E CB 0.396 30.182 29.700 0.143 0.000 1.028 111 E HN 0.064 nan 8.360 nan 0.000 0.423 112 R N 3.254 123.822 120.500 0.113 0.000 4.680 112 R HA 0.093 4.434 4.340 0.001 0.000 0.222 112 R C -0.076 176.233 176.300 0.014 0.000 1.803 112 R CA -0.094 56.023 56.100 0.028 0.000 1.560 112 R CB -0.735 29.557 30.300 -0.013 0.000 1.412 112 R HN 0.419 nan 8.270 nan 0.000 0.815 113 S N -1.245 114.491 115.700 0.059 0.000 2.730 113 S HA 0.297 4.768 4.470 0.001 0.000 0.284 113 S C 0.939 175.579 174.600 0.066 0.000 1.153 113 S CA -0.830 57.390 58.200 0.034 0.000 0.995 113 S CB 2.198 65.404 63.200 0.011 0.000 1.058 113 S HN 0.143 nan 8.310 nan 0.000 0.552 114 E N 0.828 121.054 120.200 0.043 0.000 2.216 114 E HA -0.088 4.263 4.350 0.001 0.000 0.192 114 E C 2.215 178.925 176.600 0.182 0.000 0.988 114 E CA 0.753 57.209 56.400 0.094 0.000 0.834 114 E CB -0.150 29.576 29.700 0.043 0.000 0.772 114 E HN 0.808 nan 8.360 nan 0.000 0.479 115 R N 0.062 120.632 120.500 0.116 0.000 2.115 115 R HA 0.110 4.450 4.340 0.001 0.000 0.226 115 R C 2.200 178.779 176.300 0.465 0.000 1.100 115 R CA 1.163 57.387 56.100 0.206 0.000 0.980 115 R CB -0.405 29.766 30.300 -0.215 0.000 0.875 115 R HN -0.014 nan 8.270 nan 0.000 0.445 116 A N 1.430 124.480 122.820 0.383 0.000 1.873 116 A HA -0.131 4.189 4.320 0.001 0.000 0.215 116 A C 1.996 179.790 177.584 0.350 0.000 1.186 116 A CA 1.051 53.371 52.037 0.472 0.000 0.616 116 A CB -0.721 18.544 19.000 0.442 0.000 0.823 116 A HN 0.427 nan 8.150 nan 0.000 0.442 117 F N 1.012 121.028 119.950 0.110 0.000 2.091 117 F HA -0.198 4.329 4.527 0.001 0.000 0.299 117 F C 2.113 177.920 175.800 0.012 0.000 1.103 117 F CA 2.235 60.241 58.000 0.010 0.000 1.228 117 F CB -0.199 38.774 39.000 -0.045 0.000 0.984 117 F HN 0.151 nan 8.300 nan 0.000 0.477 118 K N -0.339 120.091 120.400 0.049 0.000 2.148 118 K HA -0.153 4.167 4.320 0.001 0.000 0.204 118 K C 1.935 178.520 176.600 -0.024 0.000 1.050 118 K CA 1.319 57.581 56.287 -0.041 0.000 0.942 118 K CB -0.522 32.074 32.500 0.160 0.000 0.724 118 K HN 0.276 nan 8.250 nan 0.000 0.446 119 L N 1.637 122.926 121.223 0.110 0.000 2.083 119 L HA -0.169 4.172 4.340 0.001 0.000 0.209 119 L C 2.314 179.074 176.870 -0.183 0.000 1.083 119 L CA 2.151 56.988 54.840 -0.005 0.000 0.752 119 L CB -1.051 41.013 42.059 0.008 0.000 0.899 119 L HN 0.304 nan 8.230 nan 0.000 0.433 120 T N -2.914 111.538 114.554 -0.169 0.000 2.833 120 T HA -0.272 4.079 4.350 0.001 0.000 0.269 120 T C 2.095 176.525 174.700 -0.451 0.000 1.054 120 T CA 1.378 63.287 62.100 -0.317 0.000 1.135 120 T CB -0.604 68.109 68.868 -0.258 0.000 0.869 120 T HN 0.445 nan 8.240 nan 0.000 0.466 121 R N 1.128 121.367 120.500 -0.434 0.000 2.091 121 R HA -0.138 4.202 4.340 0.001 0.000 0.238 121 R C 1.796 177.941 176.300 -0.259 0.000 1.136 121 R CA 1.997 57.877 56.100 -0.368 0.000 0.959 121 R CB -0.375 29.700 30.300 -0.375 0.000 0.856 121 R HN 0.389 nan 8.270 nan 0.000 0.437 122 D N 0.049 120.301 120.400 -0.246 0.000 2.123 122 D HA -0.070 4.570 4.640 0.001 0.000 0.200 122 D C 1.726 177.799 176.300 -0.380 0.000 0.976 122 D CA 1.395 55.255 54.000 -0.233 0.000 0.831 122 D CB -0.269 40.447 40.800 -0.139 0.000 0.974 122 D HN 0.344 nan 8.370 nan 0.000 0.469 123 A N 0.759 123.247 122.820 -0.553 0.000 1.902 123 A HA -0.141 4.180 4.320 0.001 0.000 0.217 123 A C 2.337 179.655 177.584 -0.444 0.000 1.181 123 A CA 0.929 52.502 52.037 -0.773 0.000 0.623 123 A CB -0.720 17.574 19.000 -1.177 0.000 0.818 123 A HN 0.205 nan 8.150 nan 0.000 0.443 124 I N -0.771 119.526 120.570 -0.455 0.000 2.315 124 I HA -0.214 3.956 4.170 0.001 0.000 0.248 124 I C 2.522 178.530 176.117 -0.182 0.000 1.117 124 I CA 1.609 62.678 61.300 -0.385 0.000 1.404 124 I CB -0.262 37.389 38.000 -0.582 0.000 1.071 124 I HN 0.547 nan 8.210 nan 0.000 0.419 125 E N 1.361 121.457 120.200 -0.174 0.000 2.150 125 E HA -0.185 4.165 4.350 0.001 0.000 0.193 125 E C 2.298 178.841 176.600 -0.095 0.000 0.985 125 E CA 0.913 57.251 56.400 -0.103 0.000 0.814 125 E CB 0.101 29.740 29.700 -0.101 0.000 0.752 125 E HN 0.483 nan 8.360 nan 0.000 0.466 126 L N -0.012 121.103 121.223 -0.179 0.000 2.179 126 L HA 0.008 4.348 4.340 0.001 0.000 0.208 126 L C 0.786 177.672 176.870 0.027 0.000 1.096 126 L CA 0.441 55.153 54.840 -0.214 0.000 0.779 126 L CB 0.097 41.695 42.059 -0.769 0.000 0.922 126 L HN 0.094 nan 8.230 nan 0.000 0.443 127 N N -0.760 117.952 118.700 0.021 0.000 2.932 127 N HA 0.196 4.937 4.740 0.001 0.000 0.242 127 N C 0.032 175.592 175.510 0.084 0.000 1.351 127 N CA 0.150 53.263 53.050 0.105 0.000 0.785 127 N CB 1.087 39.657 38.487 0.138 0.000 1.501 127 N HN 0.011 nan 8.380 nan 0.000 0.584 128 A N 1.731 124.631 122.820 0.135 0.000 2.239 128 A HA 0.269 4.589 4.320 0.001 0.000 0.209 128 A C 1.656 179.490 177.584 0.417 0.000 1.171 128 A CA 1.224 53.443 52.037 0.303 0.000 0.768 128 A CB -0.214 18.957 19.000 0.286 0.000 0.790 128 A HN 0.646 nan 8.150 nan 0.000 0.478 129 A N -0.378 122.595 122.820 0.255 0.000 2.275 129 A HA 0.098 4.419 4.320 0.001 0.000 0.212 129 A C 1.002 178.743 177.584 0.263 0.000 1.201 129 A CA -0.134 52.056 52.037 0.255 0.000 0.843 129 A CB -0.291 18.822 19.000 0.188 0.000 0.873 129 A HN 0.389 nan 8.150 nan 0.000 0.492 130 N N 1.088 119.903 118.700 0.192 0.000 2.466 130 N HA 0.050 4.790 4.740 0.001 0.000 0.263 130 N C 0.788 176.402 175.510 0.172 0.000 1.178 130 N CA -0.146 52.935 53.050 0.050 0.000 0.983 130 N CB 0.090 38.541 38.487 -0.059 0.000 1.331 130 N HN 0.538 nan 8.380 nan 0.000 0.500 131 Y N 1.978 122.450 120.300 0.287 0.000 2.256 131 Y HA -0.113 4.438 4.550 0.001 0.000 0.288 131 Y C 1.817 177.940 175.900 0.372 0.000 1.155 131 Y CA 1.053 59.360 58.100 0.346 0.000 1.203 131 Y CB -0.958 37.630 38.460 0.212 0.000 0.980 131 Y HN 0.211 nan 8.280 nan 0.000 0.530 132 T N 0.591 115.088 114.554 -0.095 0.000 2.746 132 T HA -0.147 4.203 4.350 0.001 0.000 0.267 132 T C 2.067 176.981 174.700 0.357 0.000 1.039 132 T CA 1.700 63.913 62.100 0.188 0.000 1.142 132 T CB -0.668 68.224 68.868 0.040 0.000 0.866 132 T HN 0.292 nan 8.240 nan 0.000 0.444 133 V N -0.095 119.904 119.914 0.143 0.000 2.287 133 V HA -0.195 3.925 4.120 0.001 0.000 0.248 133 V C 2.081 178.218 176.094 0.072 0.000 1.053 133 V CA 1.534 63.814 62.300 -0.033 0.000 1.027 133 V CB -0.727 30.763 31.823 -0.555 0.000 0.646 133 V HN 0.613 nan 8.190 nan 0.000 0.447 134 W N -0.594 120.792 121.300 0.144 0.000 2.363 134 W HA -0.175 4.486 4.660 0.001 0.000 0.296 134 W C 2.653 179.341 176.519 0.282 0.000 1.212 134 W CA 1.630 59.047 57.345 0.121 0.000 1.260 134 W CB -0.523 28.991 29.460 0.091 0.000 1.131 134 W HN 0.390 nan 8.180 nan 0.000 0.530 135 H N -0.948 118.431 119.070 0.516 0.000 2.321 135 H HA -0.250 4.306 4.556 0.001 0.000 0.300 135 H C 1.961 177.554 175.328 0.441 0.000 1.087 135 H CA 2.092 58.416 56.048 0.460 0.000 1.319 135 H CB -0.973 29.047 29.762 0.430 0.000 1.379 135 H HN 0.090 nan 8.280 nan 0.000 0.501 136 F N 1.444 121.459 119.950 0.108 0.000 2.126 136 F HA -0.128 4.399 4.527 0.001 0.000 0.299 136 F C 2.818 178.687 175.800 0.116 0.000 1.096 136 F CA 1.913 59.937 58.000 0.039 0.000 1.255 136 F CB -0.497 38.620 39.000 0.194 0.000 0.997 136 F HN 0.135 nan 8.300 nan 0.000 0.479 137 R N 0.198 120.795 120.500 0.163 0.000 2.105 137 R HA -0.160 4.180 4.340 0.001 0.000 0.239 137 R C 2.419 178.862 176.300 0.239 0.000 1.135 137 R CA 1.583 57.755 56.100 0.121 0.000 0.967 137 R CB -0.195 30.145 30.300 0.066 0.000 0.861 137 R HN 0.267 nan 8.270 nan 0.000 0.442 138 R N -0.366 120.324 120.500 0.317 0.000 2.092 138 R HA -0.054 4.286 4.340 0.001 0.000 0.231 138 R C 2.274 178.746 176.300 0.286 0.000 1.119 138 R CA 1.297 57.656 56.100 0.432 0.000 0.970 138 R CB -0.188 30.390 30.300 0.464 0.000 0.864 138 R HN 0.102 nan 8.270 nan 0.000 0.440 139 V N 1.776 121.711 119.914 0.036 0.000 2.287 139 V HA -0.250 3.870 4.120 0.001 0.000 0.248 139 V C 2.337 178.362 176.094 -0.115 0.000 1.053 139 V CA 1.724 63.983 62.300 -0.068 0.000 1.027 139 V CB -0.427 31.281 31.823 -0.192 0.000 0.646 139 V HN 0.288 nan 8.190 nan 0.000 0.447 140 L N -0.892 120.205 121.223 -0.209 0.000 2.046 140 L HA -0.176 4.164 4.340 0.001 0.000 0.208 140 L C 2.444 179.238 176.870 -0.127 0.000 1.077 140 L CA 1.380 56.109 54.840 -0.185 0.000 0.747 140 L CB -0.605 41.372 42.059 -0.137 0.000 0.896 140 L HN 0.301 nan 8.230 nan 0.000 0.432 141 L N -0.731 120.500 121.223 0.014 0.000 2.043 141 L HA -0.245 4.096 4.340 0.001 0.000 0.212 141 L C 2.992 179.804 176.870 -0.097 0.000 1.075 141 L CA 1.189 56.027 54.840 -0.003 0.000 0.752 141 L CB -0.514 41.728 42.059 0.305 0.000 0.891 141 L HN 0.280 nan 8.230 nan 0.000 0.432 142 R N -0.304 120.134 120.500 -0.103 0.000 2.056 142 R HA -0.073 4.267 4.340 0.001 0.000 0.227 142 R C 2.479 178.680 176.300 -0.165 0.000 1.149 142 R CA 1.618 57.592 56.100 -0.211 0.000 0.937 142 R CB -0.567 29.595 30.300 -0.229 0.000 0.835 142 R HN 0.237 nan 8.270 nan 0.000 0.430 143 S N 1.425 117.046 115.700 -0.133 0.000 2.372 143 S HA -0.138 4.332 4.470 0.001 0.000 0.227 143 S C 1.808 176.329 174.600 -0.132 0.000 1.044 143 S CA 1.361 59.491 58.200 -0.117 0.000 1.050 143 S CB -0.231 62.907 63.200 -0.104 0.000 0.901 143 S HN 0.306 nan 8.310 nan 0.000 0.447 144 L N 0.789 121.908 121.223 -0.173 0.000 2.612 144 L HA 0.177 4.517 4.340 0.001 0.000 0.230 144 L C 0.265 177.017 176.870 -0.197 0.000 1.140 144 L CA 0.053 54.776 54.840 -0.195 0.000 0.896 144 L CB -0.626 41.265 42.059 -0.279 0.000 1.065 144 L HN 0.289 nan 8.230 nan 0.000 0.447 145 Q N 1.270 120.962 119.800 -0.179 0.000 2.431 145 Q HA -0.172 4.169 4.340 0.001 0.000 0.344 145 Q C -0.339 175.563 176.000 -0.164 0.000 1.384 145 Q CA 0.579 56.287 55.803 -0.159 0.000 0.984 145 Q CB -0.695 27.967 28.738 -0.126 0.000 1.204 145 Q HN 0.328 nan 8.270 nan 0.000 0.392 146 K N 0.836 121.113 120.400 -0.204 0.000 2.168 146 K HA 0.097 4.418 4.320 0.001 0.000 0.258 146 K C 0.087 176.627 176.600 -0.100 0.000 1.010 146 K CA -0.498 55.660 56.287 -0.214 0.000 0.929 146 K CB 0.465 32.746 32.500 -0.365 0.000 0.998 146 K HN 0.138 nan 8.250 nan 0.000 0.479 147 D N 2.453 122.809 120.400 -0.074 0.000 2.349 147 D HA -0.014 4.626 4.640 0.001 0.000 0.266 147 D C 1.008 177.320 176.300 0.021 0.000 1.293 147 D CA 0.141 54.127 54.000 -0.024 0.000 0.926 147 D CB 0.222 41.008 40.800 -0.022 0.000 1.090 147 D HN 0.362 nan 8.370 nan 0.000 0.502 148 L N 2.805 124.057 121.223 0.048 0.000 2.191 148 L HA -0.178 4.163 4.340 0.001 0.000 0.212 148 L C 2.076 178.988 176.870 0.070 0.000 1.103 148 L CA 0.717 55.617 54.840 0.100 0.000 0.769 148 L CB -0.204 41.944 42.059 0.149 0.000 0.908 148 L HN 0.416 nan 8.230 nan 0.000 0.438 149 Q N 0.127 119.951 119.800 0.041 0.000 2.224 149 Q HA -0.217 4.124 4.340 0.001 0.000 0.203 149 Q C 1.966 177.982 176.000 0.027 0.000 0.970 149 Q CA 1.292 57.108 55.803 0.022 0.000 0.865 149 Q CB 0.030 28.773 28.738 0.010 0.000 0.922 149 Q HN 0.315 nan 8.270 nan 0.000 0.445 150 E N 0.077 120.300 120.200 0.039 0.000 2.072 150 E HA -0.175 4.176 4.350 0.001 0.000 0.190 150 E C 1.602 178.261 176.600 0.099 0.000 0.982 150 E CA 1.294 57.724 56.400 0.050 0.000 0.803 150 E CB -0.142 29.579 29.700 0.035 0.000 0.755 150 E HN 0.283 nan 8.360 nan 0.000 0.453 151 E N -0.584 119.695 120.200 0.131 0.000 2.153 151 E HA -0.128 4.222 4.350 0.001 0.000 0.194 151 E C 1.775 178.483 176.600 0.179 0.000 0.988 151 E CA 1.149 57.685 56.400 0.227 0.000 0.811 151 E CB -0.140 29.713 29.700 0.255 0.000 0.746 151 E HN 0.241 nan 8.360 nan 0.000 0.466 152 M N 0.565 120.201 119.600 0.060 0.000 2.159 152 M HA -0.109 4.372 4.480 0.001 0.000 0.263 152 M C 1.503 177.765 176.300 -0.064 0.000 1.063 152 M CA 1.141 56.414 55.300 -0.045 0.000 1.110 152 M CB -0.931 31.626 32.600 -0.072 0.000 1.374 152 M HN 0.167 nan 8.290 nan 0.000 0.411 153 N N -0.363 118.341 118.700 0.006 0.000 2.142 153 N HA -0.179 4.561 4.740 0.001 0.000 0.186 153 N C 1.703 177.242 175.510 0.049 0.000 1.023 153 N CA 1.085 54.138 53.050 0.004 0.000 0.852 153 N CB -0.742 37.764 38.487 0.032 0.000 0.998 153 N HN 0.359 nan 8.380 nan 0.000 0.424 154 Y N 1.708 121.998 120.300 -0.017 0.000 2.070 154 Y HA -0.165 4.386 4.550 0.001 0.000 0.280 154 Y C 2.329 178.228 175.900 -0.002 0.000 1.148 154 Y CA 1.182 59.287 58.100 0.008 0.000 1.125 154 Y CB -0.723 37.773 38.460 0.060 0.000 0.975 154 Y HN -0.072 nan 8.280 nan 0.000 0.492 155 I N 0.373 120.897 120.570 -0.077 0.000 2.361 155 I HA -0.278 3.893 4.170 0.001 0.000 0.251 155 I C 2.249 178.150 176.117 -0.361 0.000 1.133 155 I CA 1.222 62.368 61.300 -0.258 0.000 1.413 155 I CB -0.629 37.293 38.000 -0.130 0.000 1.073 155 I HN 0.383 nan 8.210 nan 0.000 0.424 156 I N 0.103 120.471 120.570 -0.336 0.000 2.226 156 I HA -0.308 3.863 4.170 0.001 0.000 0.245 156 I C 2.511 178.543 176.117 -0.142 0.000 1.100 156 I CA 1.366 62.440 61.300 -0.376 0.000 1.374 156 I CB -0.667 37.139 38.000 -0.325 0.000 1.057 156 I HN 0.280 nan 8.210 nan 0.000 0.413 157 A N 1.068 123.807 122.820 -0.135 0.000 1.897 157 A HA -0.131 4.190 4.320 0.001 0.000 0.215 157 A C 2.235 179.734 177.584 -0.142 0.000 1.181 157 A CA 1.038 53.019 52.037 -0.093 0.000 0.620 157 A CB -0.473 18.489 19.000 -0.064 0.000 0.821 157 A HN 0.256 nan 8.150 nan 0.000 0.443 158 I N 0.217 120.634 120.570 -0.255 0.000 2.127 158 I HA -0.254 3.916 4.170 0.001 0.000 0.241 158 I C 2.435 178.422 176.117 -0.218 0.000 1.075 158 I CA 1.536 62.683 61.300 -0.254 0.000 1.334 158 I CB -1.133 36.660 38.000 -0.345 0.000 1.040 158 I HN 0.306 nan 8.210 nan 0.000 0.405 159 I N 0.596 120.994 120.570 -0.287 0.000 2.361 159 I HA -0.276 3.894 4.170 0.001 0.000 0.251 159 I C 2.370 178.379 176.117 -0.181 0.000 1.133 159 I CA 1.240 62.334 61.300 -0.343 0.000 1.413 159 I CB -0.347 37.331 38.000 -0.535 0.000 1.073 159 I HN 0.286 nan 8.210 nan 0.000 0.424 160 E N 0.547 120.695 120.200 -0.087 0.000 2.153 160 E HA -0.225 4.125 4.350 0.001 0.000 0.194 160 E C 1.959 178.529 176.600 -0.050 0.000 0.988 160 E CA 1.057 57.425 56.400 -0.052 0.000 0.811 160 E CB 0.049 29.741 29.700 -0.013 0.000 0.746 160 E HN 0.518 nan 8.360 nan 0.000 0.466 161 E N 0.079 120.243 120.200 -0.059 0.000 2.170 161 E HA -0.042 4.308 4.350 0.001 0.000 0.191 161 E C 0.308 176.888 176.600 -0.034 0.000 0.981 161 E CA 0.545 56.921 56.400 -0.039 0.000 0.830 161 E CB 0.377 30.054 29.700 -0.039 0.000 0.775 161 E HN 0.139 nan 8.360 nan 0.000 0.470 162 Q N 0.341 120.104 119.800 -0.061 0.000 3.075 162 Q HA 0.130 4.470 4.340 0.001 0.000 0.318 162 Q C -2.168 173.789 176.000 -0.072 0.000 0.907 162 Q CA -1.203 54.571 55.803 -0.048 0.000 0.882 162 Q CB 1.339 30.053 28.738 -0.040 0.000 1.386 162 Q HN 0.096 nan 8.270 nan 0.000 0.408 163 P HA -0.125 nan 4.420 nan 0.000 0.234 163 P C 0.317 177.729 177.300 0.188 0.000 1.167 163 P CA 0.840 63.998 63.100 0.097 0.000 0.763 163 P CB 0.430 32.193 31.700 0.104 0.000 0.835 164 K N -0.263 120.151 120.400 0.025 0.000 2.455 164 K HA 0.146 4.466 4.320 0.001 0.000 0.206 164 K C 0.463 176.893 176.600 -0.283 0.000 1.027 164 K CA -0.327 55.915 56.287 -0.076 0.000 1.113 164 K CB -0.049 32.499 32.500 0.080 0.000 0.850 164 K HN 0.111 nan 8.250 nan 0.000 0.503 165 N N 0.586 119.146 118.700 -0.235 0.000 2.434 165 N HA 0.051 4.791 4.740 0.001 0.000 0.272 165 N C 0.526 175.934 175.510 -0.170 0.000 1.040 165 N CA 0.008 52.981 53.050 -0.128 0.000 0.956 165 N CB 0.606 39.060 38.487 -0.054 0.000 1.108 165 N HN -0.061 nan 8.380 nan 0.000 0.481 166 Y N 2.548 122.841 120.300 -0.011 0.000 2.200 166 Y HA -0.175 4.376 4.550 0.001 0.000 0.290 166 Y C 2.092 178.031 175.900 0.065 0.000 1.137 166 Y CA 1.387 59.543 58.100 0.093 0.000 1.163 166 Y CB 0.135 38.678 38.460 0.139 0.000 0.988 166 Y HN 0.573 nan 8.280 nan 0.000 0.518 167 Q N -0.245 119.643 119.800 0.148 0.000 2.096 167 Q HA -0.156 4.184 4.340 0.001 0.000 0.204 167 Q C 2.526 178.275 176.000 -0.419 0.000 0.982 167 Q CA 2.003 57.773 55.803 -0.056 0.000 0.850 167 Q CB -0.994 27.718 28.738 -0.044 0.000 0.901 167 Q HN 0.555 nan 8.270 nan 0.000 0.422 168 V N -3.372 116.248 119.914 -0.490 0.000 2.427 168 V HA -0.160 3.961 4.120 0.001 0.000 0.248 168 V C 1.605 177.393 176.094 -0.509 0.000 1.051 168 V CA 1.383 63.251 62.300 -0.719 0.000 1.048 168 V CB -1.004 30.450 31.823 -0.615 0.000 0.666 168 V HN 0.345 nan 8.190 nan 0.000 0.456 169 W N 0.231 121.363 121.300 -0.280 0.000 2.418 169 W HA 0.027 4.688 4.660 0.001 0.000 0.292 169 W C 2.677 179.095 176.519 -0.168 0.000 1.213 169 W CA 1.424 58.633 57.345 -0.226 0.000 1.283 169 W CB -0.492 28.889 29.460 -0.132 0.000 1.119 169 W HN 0.440 nan 8.180 nan 0.000 0.542 170 H N -1.370 117.720 119.070 0.034 0.000 2.357 170 H HA -0.221 4.335 4.556 0.001 0.000 0.301 170 H C 2.092 177.342 175.328 -0.131 0.000 1.082 170 H CA 2.480 58.508 56.048 -0.033 0.000 1.342 170 H CB -0.594 29.168 29.762 -0.001 0.000 1.389 170 H HN 0.152 nan 8.280 nan 0.000 0.511 171 H N 0.357 119.157 119.070 -0.450 0.000 2.319 171 H HA -0.083 4.473 4.556 0.001 0.000 0.299 171 H C 2.627 177.679 175.328 -0.460 0.000 1.092 171 H CA 2.144 57.885 56.048 -0.512 0.000 1.302 171 H CB -0.138 29.246 29.762 -0.631 0.000 1.373 171 H HN 0.264 nan 8.280 nan 0.000 0.497 172 R N 0.216 120.482 120.500 -0.390 0.000 2.081 172 R HA -0.146 4.194 4.340 0.001 0.000 0.235 172 R C 2.555 178.695 176.300 -0.266 0.000 1.131 172 R CA 1.633 57.507 56.100 -0.377 0.000 0.960 172 R CB -0.175 29.861 30.300 -0.440 0.000 0.856 172 R HN 0.319 nan 8.270 nan 0.000 0.436 173 R N 0.019 120.377 120.500 -0.237 0.000 2.096 173 R HA -0.092 4.249 4.340 0.001 0.000 0.235 173 R C 2.032 178.060 176.300 -0.453 0.000 1.127 173 R CA 1.503 57.402 56.100 -0.334 0.000 0.968 173 R CB -0.093 29.892 30.300 -0.524 0.000 0.861 173 R HN 0.117 nan 8.270 nan 0.000 0.440 174 V N 1.345 120.896 119.914 -0.605 0.000 2.343 174 V HA -0.244 3.876 4.120 0.001 0.000 0.247 174 V C 2.368 177.953 176.094 -0.849 0.000 1.051 174 V CA 1.624 63.477 62.300 -0.745 0.000 1.036 174 V CB -0.393 30.864 31.823 -0.943 0.000 0.654 174 V HN 0.338 nan 8.190 nan 0.000 0.451 175 L N -0.394 120.391 121.223 -0.729 0.000 2.012 175 L HA -0.167 4.174 4.340 0.001 0.000 0.210 175 L C 2.506 179.323 176.870 -0.089 0.000 1.073 175 L CA 1.316 55.892 54.840 -0.440 0.000 0.748 175 L CB -0.735 41.114 42.059 -0.351 0.000 0.891 175 L HN 0.200 nan 8.230 nan 0.000 0.431 176 V N -0.132 119.771 119.914 -0.017 0.000 2.392 176 V HA -0.280 3.840 4.120 0.001 0.000 0.249 176 V C 2.354 178.657 176.094 0.349 0.000 1.059 176 V CA 1.790 64.196 62.300 0.177 0.000 1.051 176 V CB -0.521 31.501 31.823 0.333 0.000 0.658 176 V HN 0.460 nan 8.190 nan 0.000 0.455 177 E N -1.028 119.384 120.200 0.353 0.000 2.077 177 E HA -0.224 4.126 4.350 0.001 0.000 0.193 177 E C 2.119 178.968 176.600 0.416 0.000 0.989 177 E CA 1.598 58.256 56.400 0.429 0.000 0.800 177 E CB -0.188 29.689 29.700 0.294 0.000 0.746 177 E HN 0.644 nan 8.360 nan 0.000 0.452 178 W N 0.819 122.196 121.300 0.128 0.000 2.335 178 W HA -0.109 4.551 4.660 0.001 0.000 0.311 178 W C 2.008 178.574 176.519 0.078 0.000 1.213 178 W CA 0.775 58.167 57.345 0.079 0.000 1.274 178 W CB -0.943 28.536 29.460 0.033 0.000 1.148 178 W HN 0.107 nan 8.180 nan 0.000 0.498 179 L N 0.256 121.673 121.223 0.323 0.000 2.313 179 L HA -0.067 4.274 4.340 0.001 0.000 0.214 179 L C 1.253 178.228 176.870 0.176 0.000 1.119 179 L CA 0.752 55.707 54.840 0.191 0.000 0.809 179 L CB -0.674 41.457 42.059 0.121 0.000 0.933 179 L HN -0.136 nan 8.230 nan 0.000 0.449 180 K N 0.818 121.375 120.400 0.262 0.000 3.016 180 K HA -0.226 4.095 4.320 0.001 0.000 0.262 180 K C -0.239 176.475 176.600 0.190 0.000 1.043 180 K CA 0.860 57.359 56.287 0.353 0.000 0.761 180 K CB -1.692 30.964 32.500 0.261 0.000 1.230 180 K HN 0.398 nan 8.250 nan 0.000 0.485 181 D N 0.188 120.585 120.400 -0.006 0.000 2.454 181 D HA 0.254 4.895 4.640 0.001 0.000 0.247 181 D C -1.690 174.389 176.300 -0.369 0.000 1.129 181 D CA -1.959 51.949 54.000 -0.152 0.000 0.877 181 D CB 1.244 42.009 40.800 -0.057 0.000 1.082 181 D HN -0.070 nan 8.370 nan 0.000 0.537 182 P HA 0.047 nan 4.420 nan 0.000 0.268 182 P C 0.950 178.058 177.300 -0.321 0.000 1.329 182 P CA 0.001 62.706 63.100 -0.658 0.000 0.899 182 P CB 0.320 31.291 31.700 -1.214 0.000 1.378 183 S N 0.453 116.019 115.700 -0.223 0.000 2.407 183 S HA -0.254 4.217 4.470 0.001 0.000 0.235 183 S C 1.959 176.503 174.600 -0.094 0.000 1.036 183 S CA 1.292 59.412 58.200 -0.133 0.000 1.013 183 S CB -1.050 62.095 63.200 -0.092 0.000 0.820 183 S HN 0.246 nan 8.310 nan 0.000 0.476 184 Q N 0.011 119.760 119.800 -0.085 0.000 2.339 184 Q HA 0.061 4.401 4.340 0.001 0.000 0.205 184 Q C 2.052 178.064 176.000 0.019 0.000 0.925 184 Q CA 0.527 56.307 55.803 -0.038 0.000 0.898 184 Q CB 0.024 28.727 28.738 -0.058 0.000 1.013 184 Q HN 0.490 nan 8.270 nan 0.000 0.504 185 E N 1.304 121.509 120.200 0.008 0.000 2.035 185 E HA -0.230 4.120 4.350 0.001 0.000 0.204 185 E C 2.029 178.692 176.600 0.104 0.000 1.025 185 E CA 1.204 57.675 56.400 0.118 0.000 0.835 185 E CB -0.554 29.182 29.700 0.059 0.000 0.764 185 E HN 0.359 nan 8.360 nan 0.000 0.457 186 L N 0.657 121.859 121.223 -0.034 0.000 2.081 186 L HA -0.205 4.135 4.340 0.001 0.000 0.212 186 L C 2.666 179.457 176.870 -0.131 0.000 1.080 186 L CA 1.503 56.268 54.840 -0.125 0.000 0.754 186 L CB -0.428 41.520 42.059 -0.186 0.000 0.893 186 L HN 0.223 nan 8.230 nan 0.000 0.433 187 E N -0.052 120.116 120.200 -0.053 0.000 2.072 187 E HA -0.231 4.120 4.350 0.001 0.000 0.190 187 E C 2.156 178.761 176.600 0.008 0.000 0.982 187 E CA 0.896 57.274 56.400 -0.037 0.000 0.803 187 E CB -0.041 29.656 29.700 -0.005 0.000 0.755 187 E HN 0.363 nan 8.360 nan 0.000 0.453 188 F N 1.620 121.534 119.950 -0.059 0.000 2.102 188 F HA -0.178 4.349 4.527 0.001 0.000 0.298 188 F C 1.934 177.719 175.800 -0.025 0.000 1.105 188 F CA 1.503 59.476 58.000 -0.045 0.000 1.239 188 F CB -0.321 38.653 39.000 -0.044 0.000 0.991 188 F HN -0.024 nan 8.300 nan 0.000 0.474 189 I N 0.491 120.960 120.570 -0.168 0.000 2.226 189 I HA -0.308 3.862 4.170 0.001 0.000 0.245 189 I C 2.712 178.647 176.117 -0.303 0.000 1.100 189 I CA 1.218 62.366 61.300 -0.255 0.000 1.374 189 I CB -1.019 36.937 38.000 -0.075 0.000 1.057 189 I HN 0.277 nan 8.210 nan 0.000 0.413 190 A N 0.507 123.185 122.820 -0.237 0.000 1.940 190 A HA -0.246 4.075 4.320 0.001 0.000 0.219 190 A C 1.958 179.471 177.584 -0.118 0.000 1.176 190 A CA 2.080 54.033 52.037 -0.140 0.000 0.631 190 A CB -0.548 18.388 19.000 -0.107 0.000 0.814 190 A HN 0.370 nan 8.150 nan 0.000 0.446 191 D N 0.069 120.364 120.400 -0.174 0.000 2.097 191 D HA -0.112 4.529 4.640 0.001 0.000 0.197 191 D C 1.952 178.134 176.300 -0.196 0.000 0.984 191 D CA 1.027 54.933 54.000 -0.157 0.000 0.826 191 D CB -0.299 40.408 40.800 -0.154 0.000 0.973 191 D HN 0.323 nan 8.370 nan 0.000 0.460 192 I N 1.130 121.497 120.570 -0.338 0.000 2.208 192 I HA -0.200 3.971 4.170 0.001 0.000 0.245 192 I C 2.457 178.483 176.117 -0.151 0.000 1.097 192 I CA 0.745 61.889 61.300 -0.260 0.000 1.363 192 I CB -0.957 36.861 38.000 -0.303 0.000 1.051 192 I HN 0.062 nan 8.210 nan 0.000 0.413 193 L N 0.533 121.643 121.223 -0.188 0.000 2.450 193 L HA -0.172 4.169 4.340 0.001 0.000 0.224 193 L C 1.953 178.793 176.870 -0.051 0.000 1.149 193 L CA 0.595 55.344 54.840 -0.150 0.000 0.816 193 L CB -0.561 41.355 42.059 -0.237 0.000 0.932 193 L HN 0.328 nan 8.230 nan 0.000 0.449 194 N N -0.223 118.446 118.700 -0.052 0.000 2.416 194 N HA -0.096 4.644 4.740 0.001 0.000 0.177 194 N C 1.651 177.156 175.510 -0.009 0.000 1.036 194 N CA 0.777 53.816 53.050 -0.018 0.000 0.901 194 N CB 0.201 38.676 38.487 -0.020 0.000 0.976 194 N HN 0.502 nan 8.380 nan 0.000 0.444 195 Q N -0.596 119.193 119.800 -0.019 0.000 2.354 195 Q HA 0.045 4.385 4.340 0.001 0.000 0.203 195 Q C -0.450 175.561 176.000 0.018 0.000 0.933 195 Q CA 0.588 56.389 55.803 -0.002 0.000 0.901 195 Q CB 0.601 29.333 28.738 -0.009 0.000 1.007 195 Q HN 0.062 nan 8.270 nan 0.000 0.495 196 D N -1.172 119.241 120.400 0.021 0.000 2.312 196 D HA 0.191 4.831 4.640 0.001 0.000 0.229 196 D C -0.422 175.921 176.300 0.072 0.000 1.337 196 D CA -0.128 53.903 54.000 0.053 0.000 0.964 196 D CB 0.737 41.576 40.800 0.064 0.000 1.456 196 D HN 0.012 nan 8.370 nan 0.000 0.547 197 A N 3.301 126.184 122.820 0.104 0.000 2.225 197 A HA -0.090 4.230 4.320 0.001 0.000 0.215 197 A C 1.403 179.215 177.584 0.381 0.000 1.164 197 A CA 1.024 53.174 52.037 0.189 0.000 0.710 197 A CB 0.024 19.122 19.000 0.164 0.000 0.780 197 A HN 0.443 nan 8.150 nan 0.000 0.473 198 K N -0.323 120.247 120.400 0.284 0.000 2.413 198 K HA 0.079 4.400 4.320 0.001 0.000 0.204 198 K C 0.129 176.914 176.600 0.307 0.000 1.041 198 K CA -0.412 56.070 56.287 0.326 0.000 1.082 198 K CB 0.263 32.870 32.500 0.179 0.000 0.871 198 K HN 0.307 nan 8.250 nan 0.000 0.535 199 N N 1.519 120.348 118.700 0.215 0.000 2.386 199 N HA -0.149 4.591 4.740 0.001 0.000 0.273 199 N C 0.485 176.076 175.510 0.135 0.000 1.331 199 N CA 0.534 53.665 53.050 0.135 0.000 0.891 199 N CB 0.199 38.717 38.487 0.051 0.000 1.139 199 N HN 0.190 nan 8.380 nan 0.000 0.487 200 Y N 4.749 125.030 120.300 -0.032 0.000 2.207 200 Y HA -0.247 4.303 4.550 0.001 0.000 0.287 200 Y C 2.093 177.817 175.900 -0.293 0.000 1.156 200 Y CA 1.720 59.749 58.100 -0.118 0.000 1.182 200 Y CB 0.030 38.348 38.460 -0.237 0.000 0.979 200 Y HN 0.713 nan 8.280 nan 0.000 0.521 201 H N -1.270 117.645 119.070 -0.259 0.000 2.353 201 H HA -0.146 4.411 4.556 0.001 0.000 0.300 201 H C 2.344 176.987 175.328 -1.143 0.000 1.090 201 H CA 1.276 56.853 56.048 -0.786 0.000 1.327 201 H CB -0.683 28.317 29.762 -1.270 0.000 1.383 201 H HN 0.481 nan 8.280 nan 0.000 0.508 202 A N 0.842 123.157 122.820 -0.843 0.000 1.877 202 A HA -0.173 4.148 4.320 0.001 0.000 0.216 202 A C 2.280 179.564 177.584 -0.499 0.000 1.186 202 A CA 1.323 52.897 52.037 -0.771 0.000 0.620 202 A CB -1.157 17.556 19.000 -0.478 0.000 0.822 202 A HN 0.439 nan 8.150 nan 0.000 0.443 203 W N -0.452 120.659 121.300 -0.315 0.000 2.388 203 W HA -0.089 4.572 4.660 0.001 0.000 0.294 203 W C 2.634 178.962 176.519 -0.319 0.000 1.212 203 W CA 1.288 58.460 57.345 -0.288 0.000 1.271 203 W CB -0.134 29.112 29.460 -0.355 0.000 1.126 203 W HN 0.472 nan 8.180 nan 0.000 0.535 204 Q N -0.451 119.251 119.800 -0.162 0.000 2.050 204 Q HA -0.289 4.052 4.340 0.001 0.000 0.202 204 Q C 2.093 178.099 176.000 0.010 0.000 0.980 204 Q CA 2.014 57.746 55.803 -0.118 0.000 0.840 204 Q CB -0.339 28.342 28.738 -0.096 0.000 0.898 204 Q HN 0.365 nan 8.270 nan 0.000 0.424 205 H N 0.004 119.002 119.070 -0.120 0.000 2.353 205 H HA -0.055 4.502 4.556 0.001 0.000 0.300 205 H C 2.067 177.506 175.328 0.184 0.000 1.090 205 H CA 1.942 58.045 56.048 0.092 0.000 1.327 205 H CB 0.114 29.942 29.762 0.110 0.000 1.383 205 H HN 0.098 nan 8.280 nan 0.000 0.508 206 R N 0.047 120.577 120.500 0.051 0.000 2.081 206 R HA -0.143 4.197 4.340 0.001 0.000 0.235 206 R C 2.276 178.562 176.300 -0.024 0.000 1.131 206 R CA 1.860 57.953 56.100 -0.011 0.000 0.960 206 R CB -0.008 30.248 30.300 -0.073 0.000 0.856 206 R HN 0.520 nan 8.270 nan 0.000 0.436 207 Q N -1.052 118.711 119.800 -0.062 0.000 2.119 207 Q HA -0.219 4.121 4.340 0.001 0.000 0.201 207 Q C 1.711 177.735 176.000 0.039 0.000 0.972 207 Q CA 1.618 57.313 55.803 -0.179 0.000 0.847 207 Q CB -0.229 28.159 28.738 -0.583 0.000 0.903 207 Q HN 0.465 nan 8.270 nan 0.000 0.433 208 W N 0.895 122.144 121.300 -0.086 0.000 2.354 208 W HA -0.219 4.442 4.660 0.001 0.000 0.315 208 W C 1.836 178.340 176.519 -0.024 0.000 1.206 208 W CA 1.398 58.722 57.345 -0.035 0.000 1.290 208 W CB -0.497 28.928 29.460 -0.058 0.000 1.152 208 W HN -0.181 nan 8.180 nan 0.000 0.489 209 V N 1.593 121.355 119.914 -0.252 0.000 2.255 209 V HA -0.362 3.758 4.120 0.001 0.000 0.247 209 V C 2.352 178.252 176.094 -0.322 0.000 1.051 209 V CA 2.400 64.441 62.300 -0.430 0.000 1.018 209 V CB -1.073 30.615 31.823 -0.224 0.000 0.641 209 V HN 0.254 nan 8.190 nan 0.000 0.445 210 I N -0.428 119.964 120.570 -0.296 0.000 2.208 210 I HA -0.346 3.824 4.170 0.001 0.000 0.245 210 I C 2.644 178.343 176.117 -0.696 0.000 1.097 210 I CA 2.046 63.042 61.300 -0.505 0.000 1.363 210 I CB -0.318 37.385 38.000 -0.496 0.000 1.051 210 I HN 0.379 nan 8.210 nan 0.000 0.413 211 Q N 0.931 120.493 119.800 -0.396 0.000 2.020 211 Q HA -0.258 4.083 4.340 0.001 0.000 0.198 211 Q C 2.048 177.916 176.000 -0.220 0.000 0.974 211 Q CA 1.709 57.423 55.803 -0.148 0.000 0.829 211 Q CB -0.065 28.756 28.738 0.138 0.000 0.894 211 Q HN 0.275 nan 8.270 nan 0.000 0.433 212 E N -0.669 119.253 120.200 -0.464 0.000 2.110 212 E HA -0.141 4.209 4.350 0.001 0.000 0.193 212 E C 0.391 176.492 176.600 -0.830 0.000 0.988 212 E CA 1.264 57.240 56.400 -0.707 0.000 0.804 212 E CB -0.059 28.893 29.700 -1.246 0.000 0.745 212 E HN 0.462 nan 8.360 nan 0.000 0.458 213 F N -0.288 119.434 119.950 -0.381 0.000 2.654 213 F HA 0.389 4.917 4.527 0.001 0.000 0.303 213 F C 0.413 176.088 175.800 -0.208 0.000 1.099 213 F CA -0.235 57.610 58.000 -0.258 0.000 1.270 213 F CB 0.151 38.990 39.000 -0.270 0.000 1.024 213 F HN -0.172 nan 8.300 nan 0.000 0.548 214 R N 1.872 122.297 120.500 -0.125 0.000 3.188 214 R HA -0.199 4.141 4.340 0.001 0.000 0.247 214 R C -1.174 175.025 176.300 -0.169 0.000 0.918 214 R CA 0.170 56.229 56.100 -0.069 0.000 0.629 214 R CB -1.529 28.852 30.300 0.134 0.000 1.087 214 R HN 0.440 nan 8.270 nan 0.000 0.462 215 L N 1.341 122.298 121.223 -0.444 0.000 2.956 215 L HA 0.188 4.529 4.340 0.001 0.000 0.232 215 L C 0.763 177.434 176.870 -0.330 0.000 1.291 215 L CA -0.521 54.150 54.840 -0.283 0.000 1.122 215 L CB -0.034 41.888 42.059 -0.230 0.000 1.461 215 L HN 0.361 nan 8.230 nan 0.000 0.470 216 W N -0.822 120.460 121.300 -0.032 0.000 2.576 216 W HA -0.002 4.659 4.660 0.001 0.000 0.270 216 W C 1.815 178.311 176.519 -0.037 0.000 1.255 216 W CA -0.190 57.127 57.345 -0.047 0.000 1.314 216 W CB -0.084 29.320 29.460 -0.094 0.000 1.101 216 W HN 0.311 nan 8.180 nan 0.000 0.595 217 D N 0.569 121.069 120.400 0.168 0.000 2.263 217 D HA -0.251 4.390 4.640 0.001 0.000 0.193 217 D C 0.845 177.182 176.300 0.062 0.000 1.013 217 D CA 1.746 55.799 54.000 0.090 0.000 0.892 217 D CB -0.605 40.226 40.800 0.051 0.000 0.909 217 D HN 0.433 nan 8.370 nan 0.000 0.449 218 N N -1.101 117.631 118.700 0.053 0.000 2.171 218 N HA 0.025 4.765 4.740 0.001 0.000 0.212 218 N C 1.047 176.610 175.510 0.088 0.000 1.184 218 N CA -0.157 52.923 53.050 0.050 0.000 0.888 218 N CB 0.799 39.300 38.487 0.023 0.000 1.038 218 N HN -0.071 nan 8.380 nan 0.000 0.517 219 E N 1.425 121.692 120.200 0.112 0.000 2.072 219 E HA -0.084 4.266 4.350 0.001 0.000 0.191 219 E C 1.671 178.386 176.600 0.192 0.000 0.985 219 E CA 0.768 57.278 56.400 0.183 0.000 0.801 219 E CB -0.066 29.762 29.700 0.213 0.000 0.750 219 E HN 0.208 nan 8.360 nan 0.000 0.452 220 L N 0.947 122.239 121.223 0.114 0.000 2.127 220 L HA -0.172 4.168 4.340 0.001 0.000 0.211 220 L C 2.291 179.161 176.870 0.001 0.000 1.089 220 L CA 1.963 56.822 54.840 0.031 0.000 0.757 220 L CB -0.552 41.491 42.059 -0.027 0.000 0.899 220 L HN 0.285 nan 8.230 nan 0.000 0.434 221 Q N -2.095 117.730 119.800 0.041 0.000 2.083 221 Q HA -0.254 4.086 4.340 0.001 0.000 0.198 221 Q C 2.245 178.287 176.000 0.070 0.000 0.969 221 Q CA 1.512 57.333 55.803 0.030 0.000 0.838 221 Q CB -0.345 28.418 28.738 0.043 0.000 0.900 221 Q HN 0.621 nan 8.270 nan 0.000 0.436 222 Y N 0.603 120.905 120.300 0.003 0.000 2.181 222 Y HA -0.225 4.325 4.550 0.001 0.000 0.288 222 Y C 1.960 177.875 175.900 0.025 0.000 1.146 222 Y CA 1.451 59.564 58.100 0.021 0.000 1.164 222 Y CB -0.386 38.100 38.460 0.043 0.000 0.982 222 Y HN -0.062 nan 8.280 nan 0.000 0.515 223 V N 0.539 120.452 119.914 -0.001 0.000 2.295 223 V HA -0.307 3.814 4.120 0.001 0.000 0.246 223 V C 2.138 178.107 176.094 -0.209 0.000 1.049 223 V CA 2.283 64.506 62.300 -0.129 0.000 1.024 223 V CB -0.670 31.108 31.823 -0.076 0.000 0.648 223 V HN 0.376 nan 8.190 nan 0.000 0.447 224 D N -0.683 119.622 120.400 -0.159 0.000 2.149 224 D HA -0.214 4.426 4.640 0.001 0.000 0.198 224 D C 2.176 178.411 176.300 -0.108 0.000 0.990 224 D CA 1.498 55.419 54.000 -0.131 0.000 0.839 224 D CB -0.193 40.545 40.800 -0.103 0.000 0.948 224 D HN 0.544 nan 8.370 nan 0.000 0.460 225 Q N 0.292 120.018 119.800 -0.122 0.000 2.046 225 Q HA -0.110 4.230 4.340 0.001 0.000 0.200 225 Q C 2.440 178.344 176.000 -0.160 0.000 0.975 225 Q CA 0.775 56.509 55.803 -0.116 0.000 0.836 225 Q CB -0.155 28.524 28.738 -0.097 0.000 0.896 225 Q HN 0.294 nan 8.270 nan 0.000 0.428 226 L N 0.593 121.654 121.223 -0.270 0.000 2.141 226 L HA -0.166 4.175 4.340 0.001 0.000 0.209 226 L C 2.481 179.254 176.870 -0.161 0.000 1.094 226 L CA 0.600 55.301 54.840 -0.232 0.000 0.763 226 L CB -0.267 41.613 42.059 -0.300 0.000 0.908 226 L HN 0.322 nan 8.230 nan 0.000 0.437 227 L N -0.469 120.633 121.223 -0.202 0.000 2.201 227 L HA -0.206 4.135 4.340 0.001 0.000 0.212 227 L C 2.513 179.321 176.870 -0.104 0.000 1.105 227 L CA 1.160 55.876 54.840 -0.207 0.000 0.775 227 L CB -0.264 41.596 42.059 -0.332 0.000 0.913 227 L HN 0.243 nan 8.230 nan 0.000 0.440 228 K N -0.208 120.144 120.400 -0.080 0.000 2.103 228 K HA -0.131 4.190 4.320 0.001 0.000 0.204 228 K C 1.892 178.475 176.600 -0.028 0.000 1.052 228 K CA 0.962 57.224 56.287 -0.042 0.000 0.945 228 K CB 0.065 32.546 32.500 -0.032 0.000 0.722 228 K HN 0.340 nan 8.250 nan 0.000 0.443 229 E N 0.387 120.564 120.200 -0.038 0.000 2.106 229 E HA -0.145 4.206 4.350 0.001 0.000 0.192 229 E C -0.037 176.563 176.600 0.000 0.000 0.984 229 E CA 0.856 57.245 56.400 -0.019 0.000 0.806 229 E CB 0.187 29.870 29.700 -0.027 0.000 0.750 229 E HN 0.109 nan 8.360 nan 0.000 0.458 230 D N -0.745 119.655 120.400 -0.001 0.000 2.362 230 D HA -0.026 4.614 4.640 0.001 0.000 0.232 230 D C -0.111 176.216 176.300 0.044 0.000 1.329 230 D CA -0.174 53.844 54.000 0.029 0.000 0.944 230 D CB 1.024 41.849 40.800 0.042 0.000 1.471 230 D HN -0.123 nan 8.370 nan 0.000 0.533 231 V N 4.450 124.405 119.914 0.068 0.000 3.186 231 V HA -0.007 4.114 4.120 0.001 0.000 0.270 231 V C 1.631 177.898 176.094 0.288 0.000 1.149 231 V CA 1.488 63.877 62.300 0.148 0.000 1.160 231 V CB -0.373 31.532 31.823 0.136 0.000 0.758 231 V HN 0.452 nan 8.190 nan 0.000 0.516 232 R N 0.189 120.797 120.500 0.178 0.000 2.334 232 R HA 0.129 4.470 4.340 0.001 0.000 0.216 232 R C 0.762 177.156 176.300 0.155 0.000 0.905 232 R CA -0.173 56.022 56.100 0.158 0.000 1.064 232 R CB -0.094 30.270 30.300 0.106 0.000 1.046 232 R HN 0.386 nan 8.270 nan 0.000 0.508 233 N N 1.808 120.600 118.700 0.154 0.000 2.400 233 N HA -0.076 4.664 4.740 0.001 0.000 0.267 233 N C 0.465 176.059 175.510 0.140 0.000 1.208 233 N CA 0.283 53.396 53.050 0.105 0.000 0.951 233 N CB 0.534 39.057 38.487 0.059 0.000 1.227 233 N HN 0.046 nan 8.380 nan 0.000 0.488 234 N N 1.893 120.652 118.700 0.098 0.000 2.205 234 N HA -0.120 4.621 4.740 0.001 0.000 0.186 234 N C 1.121 176.606 175.510 -0.042 0.000 1.015 234 N CA 1.334 54.430 53.050 0.078 0.000 0.862 234 N CB 0.232 38.725 38.487 0.009 0.000 0.986 234 N HN 0.377 nan 8.380 nan 0.000 0.429 235 S N -1.047 114.527 115.700 -0.211 0.000 2.382 235 S HA -0.066 4.404 4.470 0.001 0.000 0.228 235 S C 1.957 176.053 174.600 -0.839 0.000 1.027 235 S CA 0.961 58.784 58.200 -0.629 0.000 0.991 235 S CB -0.195 62.458 63.200 -0.912 0.000 0.823 235 S HN 0.185 nan 8.310 nan 0.000 0.469 236 V N -0.135 119.455 119.914 -0.541 0.000 2.379 236 V HA -0.124 3.997 4.120 0.001 0.000 0.245 236 V C 1.856 177.736 176.094 -0.357 0.000 1.044 236 V CA 1.253 63.264 62.300 -0.482 0.000 1.036 236 V CB -0.785 30.852 31.823 -0.309 0.000 0.664 236 V HN 0.565 nan 8.190 nan 0.000 0.453 237 W N 0.622 121.780 121.300 -0.237 0.000 2.363 237 W HA -0.171 4.489 4.660 0.001 0.000 0.296 237 W C 2.516 178.966 176.519 -0.115 0.000 1.212 237 W CA 1.761 58.979 57.345 -0.212 0.000 1.260 237 W CB -0.550 28.808 29.460 -0.171 0.000 1.131 237 W HN 0.311 nan 8.180 nan 0.000 0.530 238 N N 0.186 118.930 118.700 0.072 0.000 2.142 238 N HA -0.245 4.496 4.740 0.001 0.000 0.186 238 N C 1.733 177.309 175.510 0.110 0.000 1.023 238 N CA 1.763 54.858 53.050 0.075 0.000 0.852 238 N CB -0.398 38.041 38.487 -0.082 0.000 0.998 238 N HN 0.023 nan 8.380 nan 0.000 0.424 239 Q N 0.776 120.526 119.800 -0.084 0.000 2.135 239 Q HA -0.096 4.244 4.340 0.001 0.000 0.204 239 Q C 2.105 178.257 176.000 0.254 0.000 0.981 239 Q CA 1.474 57.329 55.803 0.086 0.000 0.856 239 Q CB -0.258 28.462 28.738 -0.030 0.000 0.902 239 Q HN 0.361 nan 8.270 nan 0.000 0.425 240 R N -1.012 119.545 120.500 0.095 0.000 2.083 240 R HA -0.215 4.126 4.340 0.001 0.000 0.237 240 R C 2.383 178.856 176.300 0.287 0.000 1.137 240 R CA 1.720 57.865 56.100 0.075 0.000 0.951 240 R CB -0.538 29.646 30.300 -0.193 0.000 0.851 240 R HN 0.514 nan 8.270 nan 0.000 0.434 241 H N -0.323 118.980 119.070 0.389 0.000 2.421 241 H HA -0.175 4.382 4.556 0.001 0.000 0.298 241 H C 1.798 177.370 175.328 0.406 0.000 1.087 241 H CA 1.777 58.154 56.048 0.548 0.000 1.330 241 H CB -0.190 29.891 29.762 0.532 0.000 1.388 241 H HN 0.261 nan 8.280 nan 0.000 0.526 242 F N 1.177 121.319 119.950 0.321 0.000 2.075 242 F HA -0.197 4.330 4.527 0.001 0.000 0.297 242 F C 2.385 178.320 175.800 0.225 0.000 1.113 242 F CA 1.572 59.739 58.000 0.278 0.000 1.218 242 F CB -0.894 38.270 39.000 0.273 0.000 0.984 242 F HN -0.047 nan 8.300 nan 0.000 0.472 243 V N 1.206 121.195 119.914 0.126 0.000 2.233 243 V HA -0.336 3.784 4.120 0.001 0.000 0.247 243 V C 2.542 178.496 176.094 -0.232 0.000 1.050 243 V CA 2.383 64.688 62.300 0.009 0.000 1.010 243 V CB -0.740 31.180 31.823 0.162 0.000 0.637 243 V HN 0.409 nan 8.190 nan 0.000 0.444 244 I N 1.087 121.544 120.570 -0.188 0.000 2.142 244 I HA -0.245 3.925 4.170 0.001 0.000 0.240 244 I C 2.649 178.474 176.117 -0.487 0.000 1.078 244 I CA 1.997 63.070 61.300 -0.378 0.000 1.343 244 I CB -0.568 37.146 38.000 -0.477 0.000 1.046 244 I HN 0.496 nan 8.210 nan 0.000 0.405 245 S N 0.291 115.761 115.700 -0.383 0.000 2.469 245 S HA -0.101 4.369 4.470 0.001 0.000 0.238 245 S C 1.518 175.917 174.600 -0.335 0.000 0.998 245 S CA 0.949 58.980 58.200 -0.282 0.000 0.957 245 S CB -0.398 62.695 63.200 -0.179 0.000 0.764 245 S HN 0.443 nan 8.310 nan 0.000 0.514 246 N N 1.060 119.439 118.700 -0.536 0.000 2.236 246 N HA 0.114 4.855 4.740 0.001 0.000 0.196 246 N C 1.167 176.105 175.510 -0.954 0.000 1.114 246 N CA 1.107 53.675 53.050 -0.803 0.000 0.859 246 N CB 0.772 38.467 38.487 -1.320 0.000 0.982 246 N HN 0.819 nan 8.380 nan 0.000 0.493 247 T N -2.828 111.305 114.554 -0.703 0.000 3.257 247 T HA -0.010 4.340 4.350 0.001 0.000 0.176 247 T C 1.931 176.406 174.700 -0.375 0.000 0.892 247 T CA 0.888 62.647 62.100 -0.569 0.000 1.147 247 T CB -0.699 67.890 68.868 -0.465 0.000 1.840 247 T HN 0.005 nan 8.240 nan 0.000 0.375 248 T N -0.334 114.024 114.554 -0.328 0.000 2.904 248 T HA 0.411 4.762 4.350 0.001 0.000 0.267 248 T C 1.483 176.025 174.700 -0.264 0.000 1.059 248 T CA 0.961 62.904 62.100 -0.262 0.000 1.137 248 T CB -1.332 67.389 68.868 -0.244 0.000 0.879 248 T HN 1.719 nan 8.240 nan 0.000 0.467 249 G N 0.271 108.862 108.800 -0.349 0.000 2.795 249 G HA2 -0.163 3.797 3.960 0.001 0.000 0.664 249 G HA3 -0.163 3.797 3.960 0.001 0.000 0.664 249 G C -0.211 174.477 174.900 -0.354 0.000 1.381 249 G CA -0.132 44.803 45.100 -0.275 0.000 0.853 249 G HN 0.352 nan 8.290 nan 0.000 0.545 250 Y N 0.541 120.785 120.300 -0.092 0.000 2.467 250 Y HA 0.225 4.776 4.550 0.001 0.000 0.250 250 Y C 2.821 178.699 175.900 -0.036 0.000 1.155 250 Y CA 1.019 59.080 58.100 -0.066 0.000 1.249 250 Y CB 0.568 38.988 38.460 -0.066 0.000 1.146 250 Y HN 0.723 nan 8.280 nan 0.000 0.524 251 S N -1.065 114.684 115.700 0.081 0.000 2.474 251 S HA -0.147 4.323 4.470 0.001 0.000 0.235 251 S C 0.698 175.318 174.600 0.033 0.000 0.997 251 S CA 0.702 58.937 58.200 0.057 0.000 0.949 251 S CB -0.304 62.914 63.200 0.031 0.000 0.766 251 S HN 0.327 nan 8.310 nan 0.000 0.517 252 D N 1.768 122.168 120.400 0.000 0.000 2.344 252 D HA 0.181 4.822 4.640 0.001 0.000 0.253 252 D C 1.050 177.359 176.300 0.013 0.000 1.255 252 D CA -0.256 53.738 54.000 -0.010 0.000 0.894 252 D CB 0.452 41.224 40.800 -0.047 0.000 1.067 252 D HN 0.163 nan 8.370 nan 0.000 0.492 253 R N 2.874 123.393 120.500 0.032 0.000 2.154 253 R HA -0.224 4.117 4.340 0.001 0.000 0.248 253 R C 1.849 178.171 176.300 0.036 0.000 1.155 253 R CA 1.605 57.736 56.100 0.050 0.000 0.979 253 R CB -0.133 30.201 30.300 0.055 0.000 0.869 253 R HN 0.522 nan 8.270 nan 0.000 0.452 254 A N 0.398 123.227 122.820 0.014 0.000 1.898 254 A HA -0.089 4.232 4.320 0.001 0.000 0.216 254 A C 2.325 179.909 177.584 0.001 0.000 1.181 254 A CA 1.268 53.308 52.037 0.006 0.000 0.620 254 A CB -0.300 18.695 19.000 -0.008 0.000 0.819 254 A HN 0.118 nan 8.150 nan 0.000 0.442 255 V N -0.295 119.609 119.914 -0.017 0.000 2.307 255 V HA -0.196 3.925 4.120 0.001 0.000 0.245 255 V C 2.456 178.566 176.094 0.027 0.000 1.045 255 V CA 1.752 64.029 62.300 -0.038 0.000 1.024 255 V CB -0.861 30.889 31.823 -0.122 0.000 0.651 255 V HN 0.550 nan 8.190 nan 0.000 0.449 256 L N 0.554 121.818 121.223 0.067 0.000 2.013 256 L HA -0.226 4.115 4.340 0.001 0.000 0.212 256 L C 2.478 179.389 176.870 0.069 0.000 1.073 256 L CA 2.441 57.351 54.840 0.118 0.000 0.753 256 L CB -0.712 41.400 42.059 0.089 0.000 0.890 256 L HN 0.490 nan 8.230 nan 0.000 0.432 257 E N -0.748 119.481 120.200 0.048 0.000 2.077 257 E HA -0.287 4.064 4.350 0.001 0.000 0.193 257 E C 2.439 179.070 176.600 0.053 0.000 0.989 257 E CA 1.063 57.486 56.400 0.039 0.000 0.800 257 E CB -0.201 29.521 29.700 0.037 0.000 0.746 257 E HN 0.484 nan 8.360 nan 0.000 0.452 258 R N 0.297 120.829 120.500 0.053 0.000 2.081 258 R HA -0.162 4.179 4.340 0.001 0.000 0.235 258 R C 2.038 178.414 176.300 0.126 0.000 1.131 258 R CA 1.615 57.752 56.100 0.062 0.000 0.960 258 R CB -0.016 30.296 30.300 0.020 0.000 0.856 258 R HN 0.139 nan 8.270 nan 0.000 0.436 259 E N 0.171 120.465 120.200 0.156 0.000 2.047 259 E HA -0.117 4.233 4.350 0.001 0.000 0.191 259 E C 2.114 178.893 176.600 0.298 0.000 0.987 259 E CA 1.099 57.676 56.400 0.295 0.000 0.799 259 E CB -0.282 29.655 29.700 0.395 0.000 0.752 259 E HN 0.189 nan 8.360 nan 0.000 0.449 260 V N 1.430 121.430 119.914 0.143 0.000 2.407 260 V HA -0.260 3.861 4.120 0.001 0.000 0.248 260 V C 2.526 178.645 176.094 0.043 0.000 1.055 260 V CA 1.829 64.158 62.300 0.048 0.000 1.049 260 V CB -0.431 31.363 31.823 -0.049 0.000 0.662 260 V HN 0.191 nan 8.190 nan 0.000 0.455 261 Q N -0.628 119.214 119.800 0.069 0.000 2.079 261 Q HA -0.216 4.125 4.340 0.001 0.000 0.200 261 Q C 2.050 178.099 176.000 0.081 0.000 0.974 261 Q CA 1.972 57.803 55.803 0.047 0.000 0.840 261 Q CB -0.639 28.131 28.738 0.053 0.000 0.898 261 Q HN 0.723 nan 8.270 nan 0.000 0.430 262 Y N 0.299 120.621 120.300 0.037 0.000 2.128 262 Y HA -0.235 4.316 4.550 0.001 0.000 0.284 262 Y C 2.033 177.979 175.900 0.078 0.000 1.154 262 Y CA 2.321 60.450 58.100 0.047 0.000 1.149 262 Y CB -0.561 37.937 38.460 0.064 0.000 0.976 262 Y HN 0.146 nan 8.280 nan 0.000 0.505 263 T N 1.286 115.930 114.554 0.150 0.000 2.737 263 T HA -0.178 4.173 4.350 0.001 0.000 0.265 263 T C 2.057 176.646 174.700 -0.186 0.000 1.038 263 T CA 1.751 63.892 62.100 0.068 0.000 1.144 263 T CB -0.633 68.359 68.868 0.207 0.000 0.866 263 T HN 0.322 nan 8.240 nan 0.000 0.434 264 L N 0.886 121.991 121.223 -0.197 0.000 2.127 264 L HA -0.129 4.211 4.340 0.001 0.000 0.211 264 L C 2.859 179.589 176.870 -0.233 0.000 1.089 264 L CA 1.064 55.739 54.840 -0.275 0.000 0.757 264 L CB -0.526 41.404 42.059 -0.215 0.000 0.899 264 L HN 0.166 nan 8.230 nan 0.000 0.434 265 E N -0.383 119.705 120.200 -0.187 0.000 2.072 265 E HA -0.175 4.175 4.350 0.001 0.000 0.191 265 E C 2.258 178.749 176.600 -0.181 0.000 0.985 265 E CA 1.128 57.427 56.400 -0.168 0.000 0.801 265 E CB -0.199 29.412 29.700 -0.149 0.000 0.750 265 E HN 0.370 nan 8.360 nan 0.000 0.452 266 M N 0.099 119.555 119.600 -0.240 0.000 2.175 266 M HA -0.046 4.434 4.480 0.001 0.000 0.264 266 M C 2.444 178.677 176.300 -0.112 0.000 1.063 266 M CA 0.969 56.174 55.300 -0.158 0.000 1.119 266 M CB -0.821 31.735 32.600 -0.073 0.000 1.377 266 M HN 0.078 nan 8.290 nan 0.000 0.415 267 I N -0.062 120.379 120.570 -0.216 0.000 2.226 267 I HA -0.310 3.860 4.170 0.001 0.000 0.245 267 I C 2.300 178.390 176.117 -0.046 0.000 1.100 267 I CA 1.225 62.385 61.300 -0.233 0.000 1.374 267 I CB -0.394 37.273 38.000 -0.554 0.000 1.057 267 I HN 0.323 nan 8.210 nan 0.000 0.413 268 K N 0.329 120.669 120.400 -0.100 0.000 2.147 268 K HA -0.172 4.149 4.320 0.001 0.000 0.205 268 K C 1.966 178.663 176.600 0.162 0.000 1.049 268 K CA 1.195 57.467 56.287 -0.026 0.000 0.936 268 K CB -0.072 32.336 32.500 -0.154 0.000 0.722 268 K HN 0.133 nan 8.250 nan 0.000 0.446 269 L N -0.213 121.048 121.223 0.063 0.000 2.109 269 L HA -0.063 4.277 4.340 0.001 0.000 0.207 269 L C 0.547 177.473 176.870 0.093 0.000 1.086 269 L CA 1.185 56.066 54.840 0.068 0.000 0.760 269 L CB 0.336 42.408 42.059 0.021 0.000 0.910 269 L HN -0.160 nan 8.230 nan 0.000 0.437 270 V N 0.764 120.739 119.914 0.103 0.000 2.558 270 V HA 0.201 4.322 4.120 0.001 0.000 0.261 270 V C -1.583 174.622 176.094 0.185 0.000 0.958 270 V CA -0.775 61.605 62.300 0.133 0.000 0.852 270 V CB 1.353 33.243 31.823 0.113 0.000 1.067 270 V HN 0.026 nan 8.190 nan 0.000 0.468 271 P HA -0.179 nan 4.420 nan 0.000 0.217 271 P C 0.534 178.133 177.300 0.499 0.000 1.148 271 P CA 1.240 64.570 63.100 0.384 0.000 0.828 271 P CB 0.299 32.221 31.700 0.371 0.000 0.783 272 H N 0.240 119.495 119.070 0.309 0.000 2.726 272 H HA 0.403 4.960 4.556 0.001 0.000 0.244 272 H C -0.618 174.916 175.328 0.342 0.000 1.669 272 H CA -0.490 55.780 56.048 0.371 0.000 1.293 272 H CB -1.100 28.796 29.762 0.223 0.000 1.640 272 H HN -0.108 nan 8.280 nan 0.000 0.553 273 N N 2.512 121.306 118.700 0.157 0.000 2.621 273 N HA 0.013 4.753 4.740 0.001 0.000 0.271 273 N C 0.597 175.910 175.510 -0.328 0.000 1.181 273 N CA -0.417 52.595 53.050 -0.063 0.000 0.805 273 N CB 0.827 39.303 38.487 -0.019 0.000 1.351 273 N HN 0.637 nan 8.380 nan 0.000 0.539 274 E N 1.344 121.087 120.200 -0.762 0.000 2.097 274 E HA -0.191 4.159 4.350 0.001 0.000 0.196 274 E C 0.723 177.037 176.600 -0.477 0.000 1.000 274 E CA 1.528 57.345 56.400 -0.971 0.000 0.804 274 E CB 0.273 29.503 29.700 -0.782 0.000 0.740 274 E HN 0.615 nan 8.360 nan 0.000 0.454 275 S N 0.296 115.738 115.700 -0.430 0.000 2.353 275 S HA -0.231 4.240 4.470 0.001 0.000 0.222 275 S C 2.044 176.070 174.600 -0.957 0.000 1.035 275 S CA 1.228 59.099 58.200 -0.547 0.000 1.025 275 S CB -0.385 62.523 63.200 -0.488 0.000 0.902 275 S HN 0.511 nan 8.310 nan 0.000 0.440 276 A N 0.495 122.621 122.820 -1.157 0.000 1.883 276 A HA -0.145 4.176 4.320 0.001 0.000 0.217 276 A C 1.881 179.020 177.584 -0.742 0.000 1.186 276 A CA 1.533 52.735 52.037 -1.392 0.000 0.624 276 A CB -1.133 17.318 19.000 -0.915 0.000 0.822 276 A HN 0.682 nan 8.150 nan 0.000 0.444 277 W N 0.258 121.304 121.300 -0.425 0.000 2.363 277 W HA -0.114 4.547 4.660 0.001 0.000 0.296 277 W C 2.121 178.580 176.519 -0.101 0.000 1.212 277 W CA 1.099 58.332 57.345 -0.186 0.000 1.260 277 W CB -0.295 29.083 29.460 -0.136 0.000 1.131 277 W HN 0.321 nan 8.180 nan 0.000 0.530 278 N N -0.850 117.846 118.700 -0.007 0.000 2.188 278 N HA -0.220 4.520 4.740 0.001 0.000 0.184 278 N C 1.378 176.885 175.510 -0.005 0.000 1.018 278 N CA 1.352 54.394 53.050 -0.013 0.000 0.858 278 N CB -1.051 37.388 38.487 -0.081 0.000 0.989 278 N HN 0.213 nan 8.380 nan 0.000 0.426 279 Y N 1.225 121.408 120.300 -0.195 0.000 2.163 279 Y HA -0.108 4.443 4.550 0.001 0.000 0.288 279 Y C 2.217 178.098 175.900 -0.032 0.000 1.136 279 Y CA 0.996 59.046 58.100 -0.083 0.000 1.147 279 Y CB -0.616 37.818 38.460 -0.044 0.000 0.987 279 Y HN -0.012 nan 8.280 nan 0.000 0.509 280 L N 1.204 122.417 121.223 -0.017 0.000 2.012 280 L HA -0.228 4.113 4.340 0.001 0.000 0.210 280 L C 2.445 179.376 176.870 0.101 0.000 1.073 280 L CA 2.403 57.228 54.840 -0.025 0.000 0.748 280 L CB -0.955 41.053 42.059 -0.085 0.000 0.891 280 L HN 0.279 nan 8.230 nan 0.000 0.431 281 K N -1.134 119.426 120.400 0.266 0.000 2.097 281 K HA -0.090 4.231 4.320 0.001 0.000 0.205 281 K C 1.990 178.541 176.600 -0.082 0.000 1.050 281 K CA 1.123 57.469 56.287 0.098 0.000 0.938 281 K CB -0.523 31.939 32.500 -0.064 0.000 0.718 281 K HN 0.501 nan 8.250 nan 0.000 0.442 282 G N 2.139 110.864 108.800 -0.125 0.000 2.446 282 G HA2 -0.237 3.723 3.960 0.001 0.000 0.217 282 G HA3 -0.237 3.723 3.960 0.001 0.000 0.217 282 G C 1.444 176.184 174.900 -0.267 0.000 1.168 282 G CA 1.135 46.117 45.100 -0.198 0.000 0.771 282 G HN 0.530 nan 8.290 nan 0.000 0.551 283 I N -2.201 118.128 120.570 -0.402 0.000 3.444 283 I HA 0.296 4.467 4.170 0.001 0.000 0.287 283 I C 1.729 177.665 176.117 -0.303 0.000 1.302 283 I CA 0.657 61.650 61.300 -0.512 0.000 1.368 283 I CB -0.022 37.485 38.000 -0.822 0.000 1.048 283 I HN 0.116 nan 8.210 nan 0.000 0.487 284 L N 0.390 121.497 121.223 -0.193 0.000 2.766 284 L HA 0.094 4.435 4.340 0.001 0.000 0.241 284 L C 2.576 179.427 176.870 -0.031 0.000 1.080 284 L CA 0.281 55.047 54.840 -0.123 0.000 0.909 284 L CB -0.239 41.736 42.059 -0.139 0.000 1.277 284 L HN 0.208 nan 8.230 nan 0.000 0.510 285 Q N 0.276 120.034 119.800 -0.069 0.000 2.173 285 Q HA -0.255 4.085 4.340 0.001 0.000 0.208 285 Q C 0.868 176.859 176.000 -0.016 0.000 0.989 285 Q CA 2.129 57.897 55.803 -0.059 0.000 0.872 285 Q CB -0.339 28.343 28.738 -0.093 0.000 0.909 285 Q HN 0.350 nan 8.270 nan 0.000 0.420 286 D N 0.324 120.716 120.400 -0.013 0.000 2.289 286 D HA -0.037 4.604 4.640 0.001 0.000 0.207 286 D C 1.795 178.118 176.300 0.040 0.000 0.966 286 D CA 0.589 54.595 54.000 0.009 0.000 0.868 286 D CB 0.080 40.882 40.800 0.003 0.000 0.943 286 D HN 0.380 nan 8.370 nan 0.000 0.514 287 R N 0.295 120.840 120.500 0.074 0.000 2.200 287 R HA 0.239 4.579 4.340 0.001 0.000 0.208 287 R C 0.880 177.263 176.300 0.137 0.000 1.033 287 R CA 0.612 56.789 56.100 0.128 0.000 1.000 287 R CB 0.009 30.448 30.300 0.232 0.000 0.906 287 R HN 0.030 nan 8.270 nan 0.000 0.462 288 G N 1.679 110.561 108.800 0.137 0.000 3.224 288 G HA2 -0.122 3.839 3.960 0.001 0.000 0.684 288 G HA3 -0.122 3.839 3.960 0.001 0.000 0.684 288 G C 0.289 175.302 174.900 0.188 0.000 1.180 288 G CA -0.588 44.574 45.100 0.104 0.000 1.099 288 G HN 0.104 nan 8.290 nan 0.000 0.476 289 L N 1.438 122.742 121.223 0.135 0.000 2.129 289 L HA -0.170 4.171 4.340 0.001 0.000 0.212 289 L C 3.061 180.048 176.870 0.195 0.000 1.087 289 L CA 2.286 57.235 54.840 0.183 0.000 0.757 289 L CB -0.436 41.636 42.059 0.022 0.000 0.896 289 L HN 0.865 nan 8.230 nan 0.000 0.434 290 S N -0.700 115.052 115.700 0.087 0.000 2.515 290 S HA -0.113 4.357 4.470 0.001 0.000 0.231 290 S C 1.829 176.423 174.600 -0.010 0.000 0.987 290 S CA 0.337 58.564 58.200 0.046 0.000 0.936 290 S CB -0.282 62.932 63.200 0.022 0.000 0.766 290 S HN 0.393 nan 8.310 nan 0.000 0.528 291 R N -0.153 120.289 120.500 -0.096 0.000 2.313 291 R HA 0.160 4.500 4.340 0.001 0.000 0.199 291 R C -0.578 175.350 176.300 -0.620 0.000 0.958 291 R CA 0.365 56.249 56.100 -0.359 0.000 1.047 291 R CB -0.034 29.974 30.300 -0.486 0.000 0.955 291 R HN 0.527 nan 8.270 nan 0.000 0.481 292 Y N 0.263 120.581 120.300 0.030 0.000 2.747 292 Y HA 0.228 4.778 4.550 0.001 0.000 0.362 292 Y C -1.534 174.382 175.900 0.026 0.000 1.026 292 Y CA -2.690 55.428 58.100 0.030 0.000 1.135 292 Y CB 0.809 39.294 38.460 0.041 0.000 1.175 292 Y HN -0.028 nan 8.280 nan 0.000 0.643 293 P HA -0.261 nan 4.420 nan 0.000 0.218 293 P C 0.679 178.019 177.300 0.066 0.000 1.154 293 P CA 1.747 64.880 63.100 0.056 0.000 0.872 293 P CB 0.597 32.312 31.700 0.025 0.000 0.790 294 N N -0.538 118.207 118.700 0.075 0.000 2.309 294 N HA -0.084 4.656 4.740 0.001 0.000 0.182 294 N C 1.792 177.330 175.510 0.047 0.000 1.018 294 N CA 0.440 53.523 53.050 0.056 0.000 0.876 294 N CB -1.127 37.392 38.487 0.053 0.000 0.972 294 N HN 0.122 nan 8.380 nan 0.000 0.434 295 L N 0.557 121.826 121.223 0.076 0.000 2.027 295 L HA -0.019 4.322 4.340 0.001 0.000 0.206 295 L C 1.946 178.825 176.870 0.016 0.000 1.074 295 L CA 1.158 56.018 54.840 0.033 0.000 0.745 295 L CB -0.876 41.225 42.059 0.070 0.000 0.898 295 L HN 0.099 nan 8.230 nan 0.000 0.433 296 L N 0.162 121.414 121.223 0.047 0.000 2.013 296 L HA -0.252 4.088 4.340 0.001 0.000 0.212 296 L C 2.251 179.128 176.870 0.011 0.000 1.073 296 L CA 1.962 56.811 54.840 0.016 0.000 0.753 296 L CB -1.260 40.807 42.059 0.014 0.000 0.890 296 L HN 0.422 nan 8.230 nan 0.000 0.432 297 N N -0.596 118.118 118.700 0.024 0.000 2.142 297 N HA -0.184 4.556 4.740 0.001 0.000 0.186 297 N C 1.821 177.337 175.510 0.010 0.000 1.023 297 N CA 1.497 54.561 53.050 0.023 0.000 0.852 297 N CB -0.247 38.256 38.487 0.026 0.000 0.998 297 N HN 0.590 nan 8.380 nan 0.000 0.424 298 Q N 0.621 120.419 119.800 -0.003 0.000 2.135 298 Q HA -0.034 4.306 4.340 0.001 0.000 0.204 298 Q C 2.230 178.215 176.000 -0.025 0.000 0.981 298 Q CA 0.856 56.646 55.803 -0.022 0.000 0.856 298 Q CB -0.053 28.660 28.738 -0.042 0.000 0.902 298 Q HN 0.377 nan 8.270 nan 0.000 0.425 299 L N 0.076 121.284 121.223 -0.024 0.000 2.027 299 L HA -0.177 4.163 4.340 0.001 0.000 0.206 299 L C 2.249 179.133 176.870 0.024 0.000 1.074 299 L CA 0.813 55.653 54.840 -0.000 0.000 0.745 299 L CB -0.379 41.671 42.059 -0.015 0.000 0.898 299 L HN 0.264 nan 8.230 nan 0.000 0.433 300 L N -0.276 120.960 121.223 0.020 0.000 2.187 300 L HA -0.244 4.097 4.340 0.001 0.000 0.213 300 L C 1.894 178.785 176.870 0.035 0.000 1.100 300 L CA 0.926 55.786 54.840 0.034 0.000 0.765 300 L CB -0.535 41.550 42.059 0.044 0.000 0.904 300 L HN 0.302 nan 8.230 nan 0.000 0.437 301 D N -0.382 120.034 120.400 0.027 0.000 2.234 301 D HA -0.045 4.596 4.640 0.001 0.000 0.205 301 D C 2.331 178.658 176.300 0.045 0.000 0.962 301 D CA 0.814 54.831 54.000 0.029 0.000 0.855 301 D CB 0.107 40.916 40.800 0.015 0.000 0.951 301 D HN 0.266 nan 8.370 nan 0.000 0.500 302 L N 0.311 121.561 121.223 0.045 0.000 2.240 302 L HA -0.077 4.264 4.340 0.001 0.000 0.211 302 L C 2.451 179.400 176.870 0.132 0.000 1.106 302 L CA 0.508 55.398 54.840 0.085 0.000 0.793 302 L CB -0.254 41.838 42.059 0.056 0.000 0.927 302 L HN 0.004 nan 8.230 nan 0.000 0.446 303 Q N 0.665 120.516 119.800 0.085 0.000 2.082 303 Q HA -0.247 4.093 4.340 0.001 0.000 0.211 303 Q C -0.455 175.580 176.000 0.059 0.000 1.002 303 Q CA 2.517 58.357 55.803 0.061 0.000 0.868 303 Q CB -0.797 27.961 28.738 0.034 0.000 0.931 303 Q HN 0.279 nan 8.270 nan 0.000 0.414 304 P HA -0.196 nan 4.420 nan 0.000 0.213 304 P C 1.318 178.645 177.300 0.045 0.000 1.170 304 P CA 2.389 65.515 63.100 0.043 0.000 0.902 304 P CB -0.103 31.622 31.700 0.042 0.000 0.789 305 S N -2.095 113.655 115.700 0.082 0.000 2.370 305 S HA -0.049 4.422 4.470 0.001 0.000 0.214 305 S C 1.202 175.805 174.600 0.005 0.000 1.033 305 S CA 0.369 58.589 58.200 0.033 0.000 0.941 305 S CB -1.575 61.647 63.200 0.036 0.000 0.886 305 S HN 0.149 nan 8.310 nan 0.000 0.521 306 H N 2.069 121.173 119.070 0.056 0.000 2.989 306 H HA 0.579 5.135 4.556 0.001 0.000 0.284 306 H C 0.263 175.656 175.328 0.109 0.000 1.440 306 H CA 0.006 56.109 56.048 0.091 0.000 1.209 306 H CB -0.702 29.127 29.762 0.111 0.000 1.453 306 H HN 0.314 nan 8.280 nan 0.000 0.550 307 S N 1.081 116.862 115.700 0.134 0.000 2.603 307 S HA 0.563 5.034 4.470 0.001 0.000 0.268 307 S C 0.200 174.833 174.600 0.056 0.000 1.317 307 S CA -0.035 58.207 58.200 0.071 0.000 1.012 307 S CB 0.433 63.640 63.200 0.012 0.000 0.926 307 S HN 0.632 nan 8.310 nan 0.000 0.539 308 S N 1.980 117.658 115.700 -0.036 0.000 2.611 308 S HA 0.441 4.912 4.470 0.001 0.000 0.270 308 S C -2.731 171.705 174.600 -0.273 0.000 1.131 308 S CA -0.878 57.275 58.200 -0.078 0.000 0.826 308 S CB 1.141 64.370 63.200 0.048 0.000 1.095 308 S HN 0.455 nan 8.310 nan 0.000 0.461 309 P HA -0.056 nan 4.420 nan 0.000 0.220 309 P C 1.031 178.054 177.300 -0.462 0.000 1.148 309 P CA 1.172 64.017 63.100 -0.425 0.000 0.803 309 P CB -0.286 31.171 31.700 -0.404 0.000 0.782 310 Y N -0.164 119.883 120.300 -0.422 0.000 2.200 310 Y HA -0.111 4.439 4.550 0.001 0.000 0.290 310 Y C 2.814 178.067 175.900 -1.077 0.000 1.137 310 Y CA 0.203 57.879 58.100 -0.707 0.000 1.163 310 Y CB -0.938 36.913 38.460 -1.015 0.000 0.988 310 Y HN -0.138 nan 8.280 nan 0.000 0.518 311 L N -0.105 120.453 121.223 -1.109 0.000 2.027 311 L HA -0.216 4.125 4.340 0.001 0.000 0.206 311 L C 2.098 178.742 176.870 -0.377 0.000 1.074 311 L CA 1.149 55.396 54.840 -0.987 0.000 0.745 311 L CB -0.339 41.430 42.059 -0.483 0.000 0.898 311 L HN 0.187 nan 8.230 nan 0.000 0.433 312 I N 0.638 121.024 120.570 -0.307 0.000 2.208 312 I HA -0.271 3.899 4.170 0.001 0.000 0.245 312 I C 2.863 178.851 176.117 -0.216 0.000 1.097 312 I CA 1.564 62.726 61.300 -0.229 0.000 1.363 312 I CB -1.947 35.881 38.000 -0.287 0.000 1.051 312 I HN 0.346 nan 8.210 nan 0.000 0.413 313 A N 0.336 123.017 122.820 -0.232 0.000 1.933 313 A HA -0.229 4.092 4.320 0.001 0.000 0.218 313 A C 2.335 179.928 177.584 0.015 0.000 1.175 313 A CA 1.178 53.154 52.037 -0.102 0.000 0.628 313 A CB -1.023 18.049 19.000 0.119 0.000 0.814 313 A HN 0.367 nan 8.150 nan 0.000 0.444 314 F N 0.373 120.250 119.950 -0.121 0.000 2.134 314 F HA -0.138 4.390 4.527 0.001 0.000 0.299 314 F C 2.009 177.759 175.800 -0.083 0.000 1.097 314 F CA 1.595 59.573 58.000 -0.036 0.000 1.264 314 F CB -0.107 38.917 39.000 0.041 0.000 1.001 314 F HN 0.140 nan 8.300 nan 0.000 0.479 315 L N -0.762 120.533 121.223 0.119 0.000 2.012 315 L HA -0.266 4.074 4.340 0.001 0.000 0.210 315 L C 2.346 179.115 176.870 -0.169 0.000 1.073 315 L CA 1.151 55.928 54.840 -0.105 0.000 0.748 315 L CB -1.023 40.981 42.059 -0.093 0.000 0.891 315 L HN -0.014 nan 8.230 nan 0.000 0.431 316 V N -0.107 119.799 119.914 -0.013 0.000 2.282 316 V HA -0.334 3.787 4.120 0.001 0.000 0.249 316 V C 2.158 178.279 176.094 0.045 0.000 1.057 316 V CA 2.062 64.409 62.300 0.078 0.000 1.032 316 V CB -0.588 31.256 31.823 0.035 0.000 0.645 316 V HN 0.465 nan 8.190 nan 0.000 0.447 317 D N -0.244 120.140 120.400 -0.027 0.000 2.144 317 D HA -0.101 4.539 4.640 0.001 0.000 0.199 317 D C 2.095 178.336 176.300 -0.099 0.000 0.984 317 D CA 1.245 55.197 54.000 -0.079 0.000 0.834 317 D CB -0.135 40.544 40.800 -0.201 0.000 0.955 317 D HN 0.409 nan 8.370 nan 0.000 0.465 318 I N 0.077 120.565 120.570 -0.136 0.000 2.113 318 I HA -0.306 3.865 4.170 0.001 0.000 0.238 318 I C 2.268 178.345 176.117 -0.068 0.000 1.070 318 I CA 1.117 62.350 61.300 -0.112 0.000 1.332 318 I CB -0.433 37.475 38.000 -0.152 0.000 1.044 318 I HN 0.043 nan 8.210 nan 0.000 0.402 319 Y N 0.681 120.983 120.300 0.003 0.000 2.193 319 Y HA -0.327 4.223 4.550 0.001 0.000 0.285 319 Y C 2.713 178.570 175.900 -0.072 0.000 1.166 319 Y CA 1.448 59.529 58.100 -0.032 0.000 1.181 319 Y CB -0.261 38.176 38.460 -0.038 0.000 0.976 319 Y HN 0.265 nan 8.280 nan 0.000 0.520 320 E N 0.427 120.679 120.200 0.086 0.000 2.106 320 E HA -0.256 4.095 4.350 0.001 0.000 0.192 320 E C 1.609 178.201 176.600 -0.014 0.000 0.984 320 E CA 1.356 57.757 56.400 0.002 0.000 0.806 320 E CB -0.100 29.615 29.700 0.025 0.000 0.750 320 E HN 0.380 nan 8.360 nan 0.000 0.458 321 D N -0.251 120.150 120.400 0.001 0.000 2.178 321 D HA -0.147 4.493 4.640 0.001 0.000 0.202 321 D C 1.973 178.276 176.300 0.005 0.000 0.974 321 D CA 1.156 55.158 54.000 0.004 0.000 0.841 321 D CB 0.060 40.862 40.800 0.004 0.000 0.953 321 D HN 0.225 nan 8.370 nan 0.000 0.478 322 M N -0.479 119.130 119.600 0.015 0.000 2.067 322 M HA -0.117 4.364 4.480 0.001 0.000 0.260 322 M C 2.323 178.606 176.300 -0.028 0.000 1.069 322 M CA 1.061 56.370 55.300 0.015 0.000 1.117 322 M CB -0.351 32.287 32.600 0.064 0.000 1.334 322 M HN 0.081 nan 8.290 nan 0.000 0.407 323 L N -0.266 120.896 121.223 -0.102 0.000 2.079 323 L HA -0.226 4.114 4.340 0.001 0.000 0.210 323 L C 2.341 179.159 176.870 -0.086 0.000 1.081 323 L CA 1.203 55.899 54.840 -0.240 0.000 0.752 323 L CB -0.709 40.910 42.059 -0.734 0.000 0.896 323 L HN 0.300 nan 8.230 nan 0.000 0.433 324 E N 0.387 120.578 120.200 -0.015 0.000 2.153 324 E HA -0.123 4.227 4.350 0.001 0.000 0.194 324 E C 0.783 177.413 176.600 0.050 0.000 0.988 324 E CA 0.763 57.209 56.400 0.075 0.000 0.811 324 E CB 0.133 29.867 29.700 0.056 0.000 0.746 324 E HN 0.363 nan 8.360 nan 0.000 0.466 325 N N 0.752 119.465 118.700 0.022 0.000 2.671 325 N HA 0.040 4.780 4.740 0.001 0.000 0.303 325 N C -0.694 174.824 175.510 0.014 0.000 1.351 325 N CA 0.685 53.745 53.050 0.016 0.000 0.991 325 N CB 0.574 39.065 38.487 0.006 0.000 1.307 325 N HN 0.200 nan 8.380 nan 0.000 0.512 326 Q N -0.350 119.464 119.800 0.024 0.000 2.386 326 Q HA -0.214 4.126 4.340 0.001 0.000 0.371 326 Q C 0.946 176.951 176.000 0.008 0.000 1.309 326 Q CA 1.076 56.892 55.803 0.021 0.000 1.175 326 Q CB -2.857 25.895 28.738 0.022 0.000 1.352 326 Q HN 0.719 nan 8.270 nan 0.000 0.326 327 C N -0.518 118.783 119.300 0.001 0.000 2.640 327 C HA 0.719 5.180 4.460 0.001 0.000 0.330 327 C C 0.260 175.250 174.990 -0.001 0.000 1.416 327 C CA -0.746 58.272 59.018 0.000 0.000 2.396 327 C CB 0.934 28.675 27.740 0.003 0.000 2.330 327 C HN 0.730 nan 8.230 nan 0.000 0.704 328 D N 1.697 122.097 120.400 -0.000 0.000 2.264 328 D HA 0.276 4.917 4.640 0.001 0.000 0.250 328 D C 0.001 176.296 176.300 -0.008 0.000 1.113 328 D CA 0.692 54.691 54.000 -0.002 0.000 0.871 328 D CB 0.231 41.031 40.800 -0.000 0.000 1.167 328 D HN 0.654 nan 8.370 nan 0.000 0.447 329 N N 1.943 120.635 118.700 -0.012 0.000 2.862 329 N HA -0.187 4.553 4.740 0.001 0.000 0.246 329 N C 1.026 176.516 175.510 -0.033 0.000 1.111 329 N CA 0.396 53.433 53.050 -0.022 0.000 0.688 329 N CB -0.914 37.559 38.487 -0.025 0.000 1.018 329 N HN 0.539 nan 8.380 nan 0.000 0.556 330 K N 0.988 121.374 120.400 -0.025 0.000 2.052 330 K HA -0.251 4.069 4.320 0.001 0.000 0.215 330 K C 1.643 178.216 176.600 -0.045 0.000 1.053 330 K CA 2.209 58.477 56.287 -0.032 0.000 0.934 330 K CB -0.028 32.469 32.500 -0.005 0.000 0.717 330 K HN 0.217 nan 8.250 nan 0.000 0.450 331 E N 0.602 120.783 120.200 -0.032 0.000 2.153 331 E HA -0.182 4.169 4.350 0.001 0.000 0.194 331 E C 1.464 178.026 176.600 -0.063 0.000 0.988 331 E CA 1.708 58.086 56.400 -0.036 0.000 0.811 331 E CB -0.201 29.484 29.700 -0.024 0.000 0.746 331 E HN 0.426 nan 8.360 nan 0.000 0.466 332 D N -0.857 119.502 120.400 -0.069 0.000 2.123 332 D HA -0.107 4.534 4.640 0.001 0.000 0.200 332 D C 1.704 177.911 176.300 -0.155 0.000 0.976 332 D CA 0.839 54.783 54.000 -0.092 0.000 0.831 332 D CB 0.021 40.778 40.800 -0.072 0.000 0.974 332 D HN 0.128 nan 8.370 nan 0.000 0.469 333 I N 0.604 121.079 120.570 -0.160 0.000 2.252 333 I HA -0.150 4.020 4.170 0.001 0.000 0.245 333 I C 2.374 178.317 176.117 -0.289 0.000 1.102 333 I CA 0.602 61.749 61.300 -0.255 0.000 1.385 333 I CB -1.147 36.774 38.000 -0.132 0.000 1.064 333 I HN 0.222 nan 8.210 nan 0.000 0.414 334 L N 1.687 122.804 121.223 -0.178 0.000 2.042 334 L HA -0.207 4.133 4.340 0.001 0.000 0.210 334 L C 2.111 178.898 176.870 -0.139 0.000 1.076 334 L CA 1.928 56.686 54.840 -0.138 0.000 0.749 334 L CB -0.954 41.060 42.059 -0.074 0.000 0.893 334 L HN 0.217 nan 8.230 nan 0.000 0.432 335 N N 0.068 118.684 118.700 -0.139 0.000 2.166 335 N HA -0.178 4.563 4.740 0.001 0.000 0.186 335 N C 1.747 177.154 175.510 -0.171 0.000 1.019 335 N CA 1.436 54.412 53.050 -0.124 0.000 0.856 335 N CB -0.191 38.235 38.487 -0.101 0.000 0.993 335 N HN 0.507 nan 8.380 nan 0.000 0.426 336 K N 0.809 121.034 120.400 -0.291 0.000 2.097 336 K HA 0.023 4.343 4.320 0.001 0.000 0.205 336 K C 2.095 178.509 176.600 -0.311 0.000 1.050 336 K CA 1.085 57.132 56.287 -0.400 0.000 0.938 336 K CB -0.048 31.948 32.500 -0.841 0.000 0.718 336 K HN 0.108 nan 8.250 nan 0.000 0.442 337 A N 1.662 124.315 122.820 -0.278 0.000 1.841 337 A HA -0.127 4.193 4.320 0.001 0.000 0.214 337 A C 2.148 179.706 177.584 -0.042 0.000 1.195 337 A CA 1.204 53.211 52.037 -0.050 0.000 0.611 337 A CB -0.774 18.219 19.000 -0.013 0.000 0.835 337 A HN 0.140 nan 8.150 nan 0.000 0.443 338 L N -0.695 120.491 121.223 -0.061 0.000 2.043 338 L HA -0.253 4.088 4.340 0.001 0.000 0.212 338 L C 2.663 179.502 176.870 -0.050 0.000 1.075 338 L CA 1.940 56.754 54.840 -0.044 0.000 0.752 338 L CB -0.674 41.359 42.059 -0.042 0.000 0.891 338 L HN 0.587 nan 8.230 nan 0.000 0.432 339 E N 0.608 120.768 120.200 -0.067 0.000 2.085 339 E HA -0.238 4.113 4.350 0.001 0.000 0.194 339 E C 2.352 178.912 176.600 -0.066 0.000 0.994 339 E CA 1.244 57.607 56.400 -0.062 0.000 0.801 339 E CB -0.026 29.632 29.700 -0.070 0.000 0.743 339 E HN 0.469 nan 8.360 nan 0.000 0.453 340 L N -0.037 121.146 121.223 -0.067 0.000 2.056 340 L HA -0.203 4.137 4.340 0.001 0.000 0.207 340 L C 2.776 179.536 176.870 -0.182 0.000 1.078 340 L CA 0.712 55.490 54.840 -0.103 0.000 0.749 340 L CB -0.357 41.668 42.059 -0.056 0.000 0.901 340 L HN 0.359 nan 8.230 nan 0.000 0.433 341 C N 0.017 119.238 119.300 -0.132 0.000 2.413 341 C HA -0.215 4.245 4.460 0.001 0.000 0.276 341 C C 2.800 177.741 174.990 -0.082 0.000 1.236 341 C CA 1.356 60.306 59.018 -0.114 0.000 1.735 341 C CB -0.681 27.071 27.740 0.020 0.000 2.031 341 C HN 0.568 nan 8.230 nan 0.000 0.474 342 E N 0.609 120.778 120.200 -0.052 0.000 2.110 342 E HA -0.149 4.202 4.350 0.001 0.000 0.193 342 E C 1.889 178.454 176.600 -0.058 0.000 0.988 342 E CA 1.151 57.533 56.400 -0.030 0.000 0.804 342 E CB -0.165 29.521 29.700 -0.024 0.000 0.745 342 E HN 0.630 nan 8.360 nan 0.000 0.458 343 I N 0.516 121.027 120.570 -0.098 0.000 2.252 343 I HA -0.269 3.902 4.170 0.001 0.000 0.245 343 I C 2.305 178.334 176.117 -0.148 0.000 1.102 343 I CA 0.802 62.037 61.300 -0.108 0.000 1.385 343 I CB -0.240 37.690 38.000 -0.117 0.000 1.064 343 I HN 0.216 nan 8.210 nan 0.000 0.414 344 L N 0.636 121.702 121.223 -0.263 0.000 1.994 344 L HA -0.206 4.135 4.340 0.001 0.000 0.208 344 L C 2.880 179.674 176.870 -0.127 0.000 1.071 344 L CA 1.561 56.169 54.840 -0.386 0.000 0.745 344 L CB -0.693 40.728 42.059 -1.062 0.000 0.892 344 L HN 0.229 nan 8.230 nan 0.000 0.431 345 A N -0.486 122.328 122.820 -0.010 0.000 1.902 345 A HA -0.241 4.080 4.320 0.001 0.000 0.217 345 A C 2.384 180.011 177.584 0.072 0.000 1.181 345 A CA 1.907 54.028 52.037 0.140 0.000 0.623 345 A CB -0.363 18.733 19.000 0.161 0.000 0.818 345 A HN 0.315 nan 8.150 nan 0.000 0.443 346 K N -1.834 118.577 120.400 0.020 0.000 2.262 346 K HA -0.007 4.314 4.320 0.001 0.000 0.200 346 K C 1.216 177.813 176.600 -0.004 0.000 1.049 346 K CA 1.128 57.420 56.287 0.009 0.000 0.979 346 K CB 0.163 32.661 32.500 -0.004 0.000 0.773 346 K HN 0.442 nan 8.250 nan 0.000 0.474 347 E N -1.131 119.054 120.200 -0.024 0.000 2.684 347 E HA 0.036 4.386 4.350 0.001 0.000 0.204 347 E C 1.426 177.998 176.600 -0.046 0.000 0.900 347 E CA 0.072 56.453 56.400 -0.032 0.000 1.481 347 E CB 0.425 30.100 29.700 -0.041 0.000 1.468 347 E HN -0.007 nan 8.360 nan 0.000 0.778 348 K N 0.949 121.303 120.400 -0.078 0.000 2.243 348 K HA 0.023 4.343 4.320 0.001 0.000 0.201 348 K C 0.395 176.945 176.600 -0.082 0.000 1.051 348 K CA 0.821 57.046 56.287 -0.103 0.000 0.970 348 K CB 0.305 32.708 32.500 -0.162 0.000 0.755 348 K HN -0.023 nan 8.250 nan 0.000 0.465 349 D N 0.264 120.647 120.400 -0.029 0.000 3.100 349 D HA 0.021 4.662 4.640 0.001 0.000 0.350 349 D C 0.727 177.129 176.300 0.169 0.000 1.310 349 D CA 0.074 54.125 54.000 0.084 0.000 0.741 349 D CB 0.227 41.148 40.800 0.200 0.000 1.248 349 D HN 0.058 nan 8.370 nan 0.000 0.527 350 T N -1.586 113.024 114.554 0.093 0.000 2.778 350 T HA -0.230 4.121 4.350 0.001 0.000 0.269 350 T C 2.069 176.833 174.700 0.108 0.000 1.050 350 T CA 0.757 62.915 62.100 0.097 0.000 1.137 350 T CB -0.292 68.605 68.868 0.050 0.000 0.860 350 T HN 0.418 nan 8.240 nan 0.000 0.468 351 I N 0.362 120.988 120.570 0.093 0.000 2.454 351 I HA -0.056 4.114 4.170 0.001 0.000 0.254 351 I C 2.301 178.467 176.117 0.083 0.000 1.156 351 I CA 1.122 62.465 61.300 0.072 0.000 1.433 351 I CB -0.026 38.006 38.000 0.053 0.000 1.082 351 I HN 0.142 nan 8.210 nan 0.000 0.432 352 R N 0.239 120.827 120.500 0.147 0.000 2.515 352 R HA 0.030 4.371 4.340 0.001 0.000 0.294 352 R C 1.798 178.237 176.300 0.232 0.000 1.021 352 R CA -0.162 56.013 56.100 0.126 0.000 1.081 352 R CB 0.149 30.473 30.300 0.041 0.000 1.263 352 R HN 0.268 nan 8.270 nan 0.000 0.557 353 K N 1.502 122.041 120.400 0.231 0.000 2.032 353 K HA -0.258 4.062 4.320 0.001 0.000 0.218 353 K C 1.026 177.741 176.600 0.191 0.000 1.054 353 K CA 1.829 58.250 56.287 0.224 0.000 0.941 353 K CB 0.140 32.720 32.500 0.133 0.000 0.720 353 K HN 0.068 nan 8.250 nan 0.000 0.449 354 E N -0.257 120.020 120.200 0.128 0.000 2.153 354 E HA -0.211 4.140 4.350 0.001 0.000 0.194 354 E C 1.894 178.571 176.600 0.128 0.000 0.988 354 E CA 1.149 57.611 56.400 0.104 0.000 0.811 354 E CB -0.423 29.312 29.700 0.060 0.000 0.746 354 E HN 0.527 nan 8.360 nan 0.000 0.466 355 Y N -0.168 120.115 120.300 -0.029 0.000 2.163 355 Y HA -0.209 4.341 4.550 0.001 0.000 0.288 355 Y C 2.031 177.913 175.900 -0.030 0.000 1.136 355 Y CA 1.601 59.643 58.100 -0.097 0.000 1.147 355 Y CB -0.704 37.547 38.460 -0.349 0.000 0.987 355 Y HN -0.006 nan 8.280 nan 0.000 0.509 356 W N 0.366 121.684 121.300 0.029 0.000 2.374 356 W HA -0.126 4.534 4.660 0.001 0.000 0.288 356 W C 2.557 179.011 176.519 -0.107 0.000 1.218 356 W CA 1.122 58.406 57.345 -0.101 0.000 1.245 356 W CB -0.201 29.273 29.460 0.023 0.000 1.126 356 W HN -0.095 nan 8.180 nan 0.000 0.545 357 R N -0.834 119.772 120.500 0.177 0.000 2.115 357 R HA -0.187 4.153 4.340 0.001 0.000 0.230 357 R C 2.112 178.444 176.300 0.054 0.000 1.111 357 R CA 1.677 57.840 56.100 0.104 0.000 0.976 357 R CB -0.828 29.532 30.300 0.100 0.000 0.870 357 R HN 0.324 nan 8.270 nan 0.000 0.445 358 Y N 0.514 120.758 120.300 -0.093 0.000 2.242 358 Y HA -0.150 4.400 4.550 0.001 0.000 0.291 358 Y C 1.659 177.457 175.900 -0.170 0.000 1.137 358 Y CA 1.183 59.205 58.100 -0.130 0.000 1.181 358 Y CB -0.027 38.342 38.460 -0.152 0.000 0.989 358 Y HN -0.086 nan 8.280 nan 0.000 0.527 359 I N 0.737 120.991 120.570 -0.527 0.000 2.252 359 I HA -0.178 3.992 4.170 0.001 0.000 0.245 359 I C 2.672 178.639 176.117 -0.249 0.000 1.102 359 I CA 1.500 62.486 61.300 -0.524 0.000 1.385 359 I CB -1.939 35.862 38.000 -0.331 0.000 1.064 359 I HN 0.441 nan 8.210 nan 0.000 0.414 360 G N 0.963 109.702 108.800 -0.103 0.000 2.459 360 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 360 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 360 G C 1.850 176.706 174.900 -0.074 0.000 1.183 360 G CA 0.459 45.532 45.100 -0.046 0.000 0.776 360 G HN 0.312 nan 8.290 nan 0.000 0.552 361 R N 0.343 120.789 120.500 -0.090 0.000 2.127 361 R HA -0.050 4.290 4.340 0.001 0.000 0.238 361 R C 2.951 179.181 176.300 -0.116 0.000 1.134 361 R CA 1.373 57.428 56.100 -0.076 0.000 0.975 361 R CB -0.289 29.986 30.300 -0.041 0.000 0.865 361 R HN 0.335 nan 8.270 nan 0.000 0.447 362 S N 1.075 116.641 115.700 -0.223 0.000 2.368 362 S HA -0.032 4.438 4.470 0.001 0.000 0.224 362 S C 1.960 176.494 174.600 -0.111 0.000 1.029 362 S CA 0.863 58.927 58.200 -0.227 0.000 0.988 362 S CB -0.080 62.872 63.200 -0.412 0.000 0.838 362 S HN 0.212 nan 8.310 nan 0.000 0.462 363 L N 1.314 122.502 121.223 -0.059 0.000 2.093 363 L HA -0.146 4.195 4.340 0.001 0.000 0.208 363 L C 2.754 179.683 176.870 0.098 0.000 1.085 363 L CA 1.112 55.999 54.840 0.080 0.000 0.755 363 L CB -0.549 41.549 42.059 0.064 0.000 0.904 363 L HN 0.358 nan 8.230 nan 0.000 0.435 364 Q N -0.082 119.727 119.800 0.015 0.000 1.993 364 Q HA -0.195 4.146 4.340 0.001 0.000 0.202 364 Q C 2.351 178.343 176.000 -0.014 0.000 0.984 364 Q CA 2.057 57.865 55.803 0.009 0.000 0.837 364 Q CB -0.237 28.494 28.738 -0.011 0.000 0.902 364 Q HN 0.576 nan 8.270 nan 0.000 0.423 365 S N 0.042 115.716 115.700 -0.043 0.000 2.547 365 S HA -0.083 4.387 4.470 0.001 0.000 0.235 365 S C 1.588 176.123 174.600 -0.108 0.000 0.980 365 S CA 1.058 59.222 58.200 -0.060 0.000 0.941 365 S CB 0.080 63.247 63.200 -0.055 0.000 0.763 365 S HN 0.075 nan 8.310 nan 0.000 0.532 366 K N 1.024 121.327 120.400 -0.162 0.000 2.335 366 K HA 0.190 4.510 4.320 0.001 0.000 0.195 366 K C -0.500 175.732 176.600 -0.612 0.000 1.058 366 K CA 0.521 56.572 56.287 -0.393 0.000 0.988 366 K CB 0.183 32.392 32.500 -0.485 0.000 0.880 366 K HN 0.607 nan 8.250 nan 0.000 0.513 367 H N -0.830 118.223 119.070 -0.027 0.000 2.607 367 H HA 0.526 5.082 4.556 0.001 0.000 0.248 367 H C -1.188 174.126 175.328 -0.024 0.000 1.355 367 H CA -0.507 55.528 56.048 -0.022 0.000 1.524 367 H CB 1.178 30.927 29.762 -0.021 0.000 1.563 367 H HN -0.073 nan 8.280 nan 0.000 0.509 368 S N 0.000 115.727 115.700 0.046 0.000 2.498 368 S HA 0.000 4.471 4.470 0.001 0.000 0.327 368 S CA 0.000 58.215 58.200 0.025 0.000 1.107 368 S CB 0.000 63.206 63.200 0.010 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517