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 1n4r_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 0.000 175.810 175.800 0.016 0.000 0.967 55 F CA 0.000 58.005 58.000 0.009 0.000 1.383 55 F CB 0.000 39.004 39.000 0.006 0.000 1.145 56 L N 2.221 123.599 121.223 0.259 0.000 2.433 56 L HA 0.451 4.790 4.340 -0.000 0.000 0.284 56 L C 0.513 177.504 176.870 0.202 0.000 1.120 56 L CA 0.141 55.074 54.840 0.154 0.000 0.879 56 L CB 0.003 42.090 42.059 0.046 0.000 1.232 56 L HN 0.327 nan 8.230 nan 0.000 0.454 57 S N 3.538 119.335 115.700 0.162 0.000 2.580 57 S HA 0.092 4.562 4.470 -0.000 0.000 0.266 57 S C 1.323 175.988 174.600 0.109 0.000 1.354 57 S CA -0.222 58.046 58.200 0.114 0.000 1.008 57 S CB 0.470 63.706 63.200 0.060 0.000 0.898 57 S HN 0.719 nan 8.310 nan 0.000 0.555 58 L N 1.550 122.715 121.223 -0.096 0.000 2.552 58 L HA 0.094 4.434 4.340 -0.000 0.000 0.227 58 L C 1.007 177.637 176.870 -0.401 0.000 1.146 58 L CA 0.738 55.291 54.840 -0.479 0.000 0.858 58 L CB -0.113 41.715 42.059 -0.385 0.000 0.969 58 L HN 0.679 nan 8.230 nan 0.000 0.451 59 D N -2.012 118.298 120.400 -0.150 0.000 2.474 59 D HA 0.017 4.657 4.640 -0.000 0.000 0.213 59 D C 0.847 177.143 176.300 -0.007 0.000 1.120 59 D CA 0.123 54.075 54.000 -0.081 0.000 0.836 59 D CB 0.584 41.357 40.800 -0.046 0.000 1.019 59 D HN 0.016 nan 8.370 nan 0.000 0.507 60 S N 2.082 117.806 115.700 0.040 0.000 2.558 60 S HA 0.002 4.472 4.470 -0.000 0.000 0.293 60 S C -1.429 173.221 174.600 0.083 0.000 1.292 60 S CA -0.863 57.381 58.200 0.073 0.000 1.063 60 S CB 1.425 64.690 63.200 0.108 0.000 0.831 60 S HN -0.170 nan 8.310 nan 0.000 0.499 61 P HA -0.065 nan 4.420 nan 0.000 0.218 61 P C 0.981 178.315 177.300 0.057 0.000 1.148 61 P CA 1.295 64.423 63.100 0.047 0.000 0.822 61 P CB -0.136 31.581 31.700 0.028 0.000 0.784 62 T N -5.277 109.308 114.554 0.053 0.000 3.312 62 T HA 0.075 4.425 4.350 -0.000 0.000 0.251 62 T C 0.110 174.828 174.700 0.030 0.000 1.012 62 T CA -0.591 61.525 62.100 0.028 0.000 0.925 62 T CB -1.317 67.549 68.868 -0.003 0.000 1.049 62 T HN -0.016 nan 8.240 nan 0.000 0.583 63 Y N 1.775 122.054 120.300 -0.034 0.000 2.425 63 Y HA 0.461 5.011 4.550 -0.000 0.000 0.331 63 Y C -0.599 175.264 175.900 -0.061 0.000 1.157 63 Y CA -0.569 57.502 58.100 -0.048 0.000 1.372 63 Y CB 0.642 39.084 38.460 -0.030 0.000 1.253 63 Y HN 0.072 nan 8.280 nan 0.000 0.536 64 V N 7.559 126.993 119.914 -0.799 0.000 2.588 64 V HA 0.255 4.375 4.120 -0.000 0.000 0.304 64 V C -0.104 175.537 176.094 -0.755 0.000 1.042 64 V CA -1.306 60.664 62.300 -0.551 0.000 0.877 64 V CB 1.551 33.152 31.823 -0.370 0.000 0.996 64 V HN 0.741 nan 8.190 nan 0.000 0.425 65 L N 2.960 123.981 121.223 -0.337 0.000 2.503 65 L HA 0.056 4.396 4.340 -0.000 0.000 0.287 65 L C 1.146 177.815 176.870 -0.335 0.000 1.252 65 L CA 0.374 55.106 54.840 -0.180 0.000 0.835 65 L CB 0.128 42.188 42.059 0.002 0.000 1.099 65 L HN 0.695 nan 8.230 nan 0.000 0.516 66 Y N 0.608 120.649 120.300 -0.430 0.000 2.373 66 Y HA -0.176 4.373 4.550 -0.000 0.000 0.293 66 Y C 2.462 177.983 175.900 -0.632 0.000 1.129 66 Y CA 1.107 58.755 58.100 -0.753 0.000 1.226 66 Y CB -0.135 37.538 38.460 -1.311 0.000 1.000 66 Y HN 0.550 nan 8.280 nan 0.000 0.549 67 R N -0.288 120.105 120.500 -0.179 0.000 2.189 67 R HA -0.087 4.253 4.340 -0.000 0.000 0.223 67 R C 0.333 176.644 176.300 0.019 0.000 1.092 67 R CA 1.819 57.955 56.100 0.059 0.000 0.989 67 R CB -0.292 30.108 30.300 0.167 0.000 0.876 67 R HN 0.140 nan 8.270 nan 0.000 0.457 68 D N 0.567 120.931 120.400 -0.060 0.000 2.368 68 D HA 0.090 4.730 4.640 -0.000 0.000 0.218 68 D C -0.269 175.982 176.300 -0.082 0.000 1.112 68 D CA 0.093 54.060 54.000 -0.055 0.000 0.834 68 D CB 0.325 41.084 40.800 -0.067 0.000 0.953 68 D HN 0.217 nan 8.370 nan 0.000 0.505 69 R N 0.364 120.811 120.500 -0.089 0.000 2.346 69 R HA 0.539 4.879 4.340 -0.000 0.000 0.311 69 R C 0.953 177.274 176.300 0.035 0.000 0.983 69 R CA -0.379 55.688 56.100 -0.056 0.000 0.880 69 R CB 1.734 31.992 30.300 -0.070 0.000 1.100 69 R HN -0.123 nan 8.270 nan 0.000 0.453 70 A N 3.356 126.175 122.820 -0.002 0.000 1.883 70 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 70 A C 1.466 179.046 177.584 -0.007 0.000 1.186 70 A CA 1.536 53.572 52.037 -0.001 0.000 0.624 70 A CB -0.243 18.740 19.000 -0.028 0.000 0.822 70 A HN 0.809 nan 8.150 nan 0.000 0.444 71 E N -1.494 118.675 120.200 -0.052 0.000 2.331 71 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 71 E C 0.764 177.184 176.600 -0.301 0.000 1.008 71 E CA 1.107 57.390 56.400 -0.195 0.000 0.843 71 E CB -0.323 29.201 29.700 -0.293 0.000 0.761 71 E HN 0.904 nan 8.360 nan 0.000 0.507 72 W N -0.452 120.837 121.300 -0.019 0.000 2.991 72 W HA 0.539 5.199 4.660 -0.000 0.000 0.391 72 W C 1.637 178.217 176.519 0.102 0.000 1.054 72 W CA -0.113 57.259 57.345 0.044 0.000 1.856 72 W CB 0.272 29.710 29.460 -0.036 0.000 1.132 72 W HN 0.061 nan 8.180 nan 0.000 0.601 73 A N 0.957 123.899 122.820 0.203 0.000 1.972 73 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 73 A C 1.886 179.560 177.584 0.150 0.000 1.169 73 A CA 2.095 54.230 52.037 0.163 0.000 0.635 73 A CB -0.554 18.497 19.000 0.085 0.000 0.810 73 A HN 0.357 nan 8.150 nan 0.000 0.446 74 D N -0.777 119.692 120.400 0.115 0.000 2.371 74 D HA -0.024 4.616 4.640 -0.000 0.000 0.221 74 D C 0.455 176.828 176.300 0.121 0.000 0.986 74 D CA 0.269 54.321 54.000 0.086 0.000 0.899 74 D CB -0.170 40.652 40.800 0.037 0.000 0.902 74 D HN 0.266 nan 8.370 nan 0.000 0.530 75 I N 1.660 122.363 120.570 0.222 0.000 2.392 75 I HA 0.171 4.341 4.170 -0.000 0.000 0.295 75 I C -0.069 176.139 176.117 0.153 0.000 0.985 75 I CA -0.640 60.802 61.300 0.237 0.000 1.221 75 I CB 1.550 39.826 38.000 0.461 0.000 1.366 75 I HN -0.205 nan 8.210 nan 0.000 0.467 76 D N 8.162 128.574 120.400 0.020 0.000 2.396 76 D HA 0.259 4.899 4.640 -0.000 0.000 0.225 76 D C -2.055 174.104 176.300 -0.235 0.000 1.121 76 D CA -1.013 52.944 54.000 -0.072 0.000 0.853 76 D CB 1.372 42.147 40.800 -0.043 0.000 1.043 76 D HN 0.248 nan 8.370 nan 0.000 0.500 77 P HA -0.026 nan 4.420 nan 0.000 0.266 77 P C -0.359 176.758 177.300 -0.305 0.000 1.195 77 P CA -0.206 62.499 63.100 -0.660 0.000 0.768 77 P CB 1.018 32.236 31.700 -0.802 0.000 0.838 78 V N 5.561 125.326 119.914 -0.249 0.000 2.370 78 V HA 0.333 4.453 4.120 -0.000 0.000 0.283 78 V C -1.698 174.340 176.094 -0.094 0.000 1.023 78 V CA -1.844 60.372 62.300 -0.139 0.000 0.857 78 V CB 1.397 33.147 31.823 -0.122 0.000 0.985 78 V HN 0.613 nan 8.190 nan 0.000 0.443 79 P HA 0.280 nan 4.420 nan 0.000 0.281 79 P C -1.255 176.042 177.300 -0.005 0.000 1.264 79 P CA -0.721 62.367 63.100 -0.021 0.000 0.824 79 P CB 1.439 33.131 31.700 -0.013 0.000 1.092 80 Q N 2.021 121.830 119.800 0.015 0.000 2.257 80 Q HA 0.309 4.649 4.340 -0.000 0.000 0.255 80 Q C -0.965 175.049 176.000 0.023 0.000 0.920 80 Q CA -0.536 55.279 55.803 0.020 0.000 0.927 80 Q CB 0.286 29.043 28.738 0.031 0.000 1.229 80 Q HN 0.411 nan 8.270 nan 0.000 0.433 81 N N 1.501 120.211 118.700 0.016 0.000 2.448 81 N HA 0.241 4.981 4.740 -0.000 0.000 0.279 81 N C -1.609 173.910 175.510 0.014 0.000 1.025 81 N CA -0.736 52.322 53.050 0.015 0.000 0.898 81 N CB 1.772 40.263 38.487 0.008 0.000 1.303 81 N HN 0.454 nan 8.380 nan 0.000 0.495 82 D N 1.577 121.986 120.400 0.015 0.000 2.460 82 D HA 0.311 4.951 4.640 -0.000 0.000 0.229 82 D C 0.831 177.135 176.300 0.007 0.000 1.170 82 D CA 0.351 54.358 54.000 0.011 0.000 0.827 82 D CB -0.004 40.802 40.800 0.010 0.000 0.973 82 D HN 0.889 nan 8.370 nan 0.000 0.496 83 G N 1.893 110.697 108.800 0.006 0.000 2.804 83 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.230 83 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.230 83 G C -1.201 173.700 174.900 0.003 0.000 1.386 83 G CA -0.485 44.617 45.100 0.004 0.000 0.875 83 G HN 0.108 nan 8.290 nan 0.000 0.557 84 P HA -0.001 nan 4.420 nan 0.000 0.216 84 P C 0.768 178.067 177.300 -0.001 0.000 1.153 84 P CA 1.801 64.901 63.100 0.000 0.000 0.858 84 P CB 0.001 31.701 31.700 0.000 0.000 0.789 85 S N 1.575 117.274 115.700 -0.002 0.000 2.622 85 S HA 0.353 4.823 4.470 -0.000 0.000 0.283 85 S C -2.343 172.254 174.600 -0.005 0.000 1.197 85 S CA -0.916 57.282 58.200 -0.004 0.000 1.146 85 S CB 1.209 64.407 63.200 -0.004 0.000 1.007 85 S HN 0.170 nan 8.310 nan 0.000 0.478 86 P HA 0.336 nan 4.420 nan 0.000 0.280 86 P C -0.753 176.539 177.300 -0.013 0.000 1.244 86 P CA -0.353 62.742 63.100 -0.008 0.000 0.784 86 P CB 0.924 32.618 31.700 -0.009 0.000 0.913 87 V N 3.400 123.307 119.914 -0.012 0.000 2.630 87 V HA 0.128 4.248 4.120 -0.000 0.000 0.305 87 V C 0.957 177.039 176.094 -0.021 0.000 1.046 87 V CA -0.708 61.583 62.300 -0.015 0.000 0.934 87 V CB 1.390 33.208 31.823 -0.009 0.000 1.003 87 V HN 0.602 nan 8.190 nan 0.000 0.451 88 V N 0.935 120.832 119.914 -0.028 0.000 5.404 88 V HA -0.253 3.867 4.120 -0.000 0.000 0.249 88 V C 0.162 176.224 176.094 -0.053 0.000 0.682 88 V CA 1.071 63.349 62.300 -0.038 0.000 0.608 88 V CB -2.114 29.693 31.823 -0.027 0.000 0.311 88 V HN 1.073 nan 8.190 nan 0.000 0.680 89 Q N 0.835 120.597 119.800 -0.063 0.000 2.288 89 Q HA 0.662 5.002 4.340 -0.000 0.000 0.258 89 Q C 0.010 175.915 176.000 -0.158 0.000 0.957 89 Q CA -0.617 55.136 55.803 -0.084 0.000 0.919 89 Q CB 1.198 29.898 28.738 -0.063 0.000 1.185 89 Q HN 0.847 nan 8.270 nan 0.000 0.408 90 I N 5.051 125.470 120.570 -0.251 0.000 2.353 90 I HA 0.193 4.363 4.170 -0.000 0.000 0.293 90 I C 0.002 175.715 176.117 -0.674 0.000 0.992 90 I CA -0.991 60.023 61.300 -0.476 0.000 1.268 90 I CB 0.952 38.575 38.000 -0.628 0.000 1.387 90 I HN 0.553 nan 8.210 nan 0.000 0.478 91 I N 4.350 124.592 120.570 -0.547 0.000 2.395 91 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 91 I C -1.043 174.723 176.117 -0.585 0.000 1.023 91 I CA 0.021 61.067 61.300 -0.423 0.000 1.350 91 I CB 0.015 37.885 38.000 -0.217 0.000 1.409 91 I HN 0.276 nan 8.210 nan 0.000 0.507 92 Y N 3.428 123.629 120.300 -0.165 0.000 2.409 92 Y HA 0.580 5.130 4.550 -0.000 0.000 0.339 92 Y C 0.915 176.785 175.900 -0.049 0.000 1.033 92 Y CA -0.830 57.145 58.100 -0.207 0.000 1.094 92 Y CB 1.974 40.298 38.460 -0.226 0.000 1.210 92 Y HN 0.825 nan 8.280 nan 0.000 0.456 93 S N 0.805 116.616 115.700 0.185 0.000 2.608 93 S HA 0.061 4.531 4.470 -0.000 0.000 0.261 93 S C 0.972 175.694 174.600 0.204 0.000 1.314 93 S CA -0.658 57.641 58.200 0.165 0.000 0.992 93 S CB 0.988 64.286 63.200 0.163 0.000 0.935 93 S HN 0.765 nan 8.310 nan 0.000 0.564 94 E N 1.101 121.392 120.200 0.151 0.000 2.049 94 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 94 E C 1.906 178.613 176.600 0.177 0.000 1.007 94 E CA 1.514 58.001 56.400 0.146 0.000 0.809 94 E CB -0.375 29.393 29.700 0.114 0.000 0.749 94 E HN 0.791 nan 8.360 nan 0.000 0.450 95 K N -0.263 120.244 120.400 0.177 0.000 2.032 95 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 95 K C 2.251 178.959 176.600 0.181 0.000 1.048 95 K CA 1.235 57.628 56.287 0.177 0.000 0.927 95 K CB -0.329 32.234 32.500 0.104 0.000 0.712 95 K HN 0.032 nan 8.250 nan 0.000 0.441 96 F N 1.484 121.479 119.950 0.076 0.000 2.075 96 F HA -0.208 4.319 4.527 -0.000 0.000 0.297 96 F C 2.700 178.527 175.800 0.045 0.000 1.113 96 F CA 1.598 59.639 58.000 0.068 0.000 1.218 96 F CB -0.112 38.955 39.000 0.111 0.000 0.984 96 F HN -0.012 nan 8.300 nan 0.000 0.472 97 R N 0.313 121.040 120.500 0.379 0.000 2.127 97 R HA -0.226 4.114 4.340 -0.000 0.000 0.238 97 R C 1.874 178.275 176.300 0.167 0.000 1.134 97 R CA 2.084 58.321 56.100 0.228 0.000 0.975 97 R CB -0.690 29.724 30.300 0.190 0.000 0.865 97 R HN 0.420 nan 8.270 nan 0.000 0.447 98 D N -0.562 119.936 120.400 0.162 0.000 2.084 98 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 98 D C 1.877 178.214 176.300 0.061 0.000 0.990 98 D CA 1.594 55.689 54.000 0.158 0.000 0.826 98 D CB 0.095 41.000 40.800 0.176 0.000 0.971 98 D HN 0.041 nan 8.370 nan 0.000 0.453 99 V N -0.217 119.647 119.914 -0.083 0.000 2.287 99 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 99 V C 2.049 177.878 176.094 -0.441 0.000 1.053 99 V CA 1.759 63.806 62.300 -0.422 0.000 1.027 99 V CB -0.806 30.722 31.823 -0.492 0.000 0.646 99 V HN 0.337 nan 8.190 nan 0.000 0.447 100 Y N 0.100 120.282 120.300 -0.196 0.000 2.439 100 Y HA -0.116 4.434 4.550 -0.000 0.000 0.292 100 Y C 2.443 178.323 175.900 -0.032 0.000 1.130 100 Y CA 1.248 59.284 58.100 -0.106 0.000 1.254 100 Y CB -0.227 38.152 38.460 -0.135 0.000 1.000 100 Y HN 0.321 nan 8.280 nan 0.000 0.554 101 D N -1.272 119.162 120.400 0.058 0.000 2.178 101 D HA -0.179 4.460 4.640 -0.000 0.000 0.202 101 D C 1.438 177.625 176.300 -0.187 0.000 0.974 101 D CA 1.372 55.348 54.000 -0.039 0.000 0.841 101 D CB -0.161 40.611 40.800 -0.045 0.000 0.953 101 D HN 0.386 nan 8.370 nan 0.000 0.478 102 Y N -0.582 119.593 120.300 -0.210 0.000 2.420 102 Y HA -0.033 4.517 4.550 -0.000 0.000 0.292 102 Y C 1.975 177.711 175.900 -0.274 0.000 1.119 102 Y CA 0.131 58.059 58.100 -0.287 0.000 1.229 102 Y CB -0.252 37.869 38.460 -0.565 0.000 1.026 102 Y HN -0.105 nan 8.280 nan 0.000 0.554 103 F N 1.134 120.903 119.950 -0.301 0.000 2.102 103 F HA -0.184 4.343 4.527 -0.000 0.000 0.298 103 F C 2.182 177.846 175.800 -0.227 0.000 1.105 103 F CA 1.529 59.337 58.000 -0.321 0.000 1.239 103 F CB -0.302 38.411 39.000 -0.477 0.000 0.991 103 F HN -0.174 nan 8.300 nan 0.000 0.474 104 R N 0.348 120.727 120.500 -0.202 0.000 2.091 104 R HA -0.164 4.175 4.340 -0.000 0.000 0.238 104 R C 2.473 178.590 176.300 -0.304 0.000 1.136 104 R CA 1.341 57.288 56.100 -0.256 0.000 0.959 104 R CB -1.071 29.178 30.300 -0.084 0.000 0.856 104 R HN 0.414 nan 8.270 nan 0.000 0.437 105 A N 0.890 123.566 122.820 -0.240 0.000 1.865 105 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 105 A C 2.420 179.903 177.584 -0.169 0.000 1.191 105 A CA 1.675 53.602 52.037 -0.183 0.000 0.623 105 A CB -0.671 18.224 19.000 -0.175 0.000 0.826 105 A HN 0.127 nan 8.150 nan 0.000 0.444 106 V N 0.016 119.820 119.914 -0.183 0.000 2.343 106 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 106 V C 2.522 178.384 176.094 -0.386 0.000 1.051 106 V CA 1.755 63.968 62.300 -0.145 0.000 1.036 106 V CB -0.738 31.073 31.823 -0.019 0.000 0.654 106 V HN 0.551 nan 8.190 nan 0.000 0.451 107 L N -0.337 120.438 121.223 -0.748 0.000 1.994 107 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 107 L C 2.721 179.347 176.870 -0.406 0.000 1.071 107 L CA 2.268 56.586 54.840 -0.869 0.000 0.745 107 L CB -0.550 40.922 42.059 -0.980 0.000 0.892 107 L HN 0.415 nan 8.230 nan 0.000 0.431 108 Q N 0.071 119.693 119.800 -0.297 0.000 2.268 108 Q HA -0.229 4.111 4.340 -0.000 0.000 0.210 108 Q C 1.705 177.646 176.000 -0.099 0.000 0.988 108 Q CA 1.596 57.303 55.803 -0.159 0.000 0.883 108 Q CB 0.129 28.789 28.738 -0.130 0.000 0.911 108 Q HN 0.433 nan 8.270 nan 0.000 0.430 109 R N -0.195 120.248 120.500 -0.096 0.000 2.362 109 R HA 0.047 4.387 4.340 -0.000 0.000 0.227 109 R C -0.127 176.178 176.300 0.008 0.000 0.905 109 R CA 0.439 56.521 56.100 -0.031 0.000 1.067 109 R CB 0.345 30.638 30.300 -0.012 0.000 1.078 109 R HN 0.164 nan 8.270 nan 0.000 0.516 110 D N 2.970 123.369 120.400 -0.003 0.000 2.701 110 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 110 D C -0.418 175.997 176.300 0.191 0.000 1.155 110 D CA 0.826 54.903 54.000 0.129 0.000 0.649 110 D CB -0.804 40.065 40.800 0.115 0.000 1.050 110 D HN 0.435 nan 8.370 nan 0.000 0.425 111 E N 0.656 120.970 120.200 0.191 0.000 2.159 111 E HA -0.008 4.342 4.350 -0.000 0.000 0.272 111 E C 0.179 176.918 176.600 0.232 0.000 1.138 111 E CA -0.379 56.128 56.400 0.178 0.000 0.915 111 E CB 0.389 30.177 29.700 0.147 0.000 1.028 111 E HN 0.064 nan 8.360 nan 0.000 0.423 112 R N 3.280 123.848 120.500 0.113 0.000 4.680 112 R HA 0.097 4.437 4.340 -0.000 0.000 0.222 112 R C -0.135 176.172 176.300 0.012 0.000 1.803 112 R CA -0.097 56.018 56.100 0.026 0.000 1.560 112 R CB -0.675 29.613 30.300 -0.019 0.000 1.412 112 R HN 0.418 nan 8.270 nan 0.000 0.815 113 S N -1.333 114.402 115.700 0.059 0.000 2.722 113 S HA 0.325 4.795 4.470 -0.000 0.000 0.292 113 S C 0.918 175.555 174.600 0.062 0.000 1.135 113 S CA -0.849 57.370 58.200 0.033 0.000 1.003 113 S CB 2.301 65.509 63.200 0.014 0.000 1.067 113 S HN 0.131 nan 8.310 nan 0.000 0.546 114 E N 0.989 121.208 120.200 0.033 0.000 2.152 114 E HA -0.110 4.240 4.350 -0.000 0.000 0.192 114 E C 2.252 178.953 176.600 0.169 0.000 0.983 114 E CA 0.949 57.398 56.400 0.081 0.000 0.818 114 E CB -0.213 29.506 29.700 0.031 0.000 0.758 114 E HN 0.815 nan 8.360 nan 0.000 0.467 115 R N 0.300 120.852 120.500 0.085 0.000 2.092 115 R HA 0.055 4.395 4.340 -0.000 0.000 0.231 115 R C 2.223 178.795 176.300 0.452 0.000 1.119 115 R CA 1.320 57.506 56.100 0.143 0.000 0.970 115 R CB -0.482 29.590 30.300 -0.380 0.000 0.864 115 R HN 0.003 nan 8.270 nan 0.000 0.440 116 A N 1.298 124.352 122.820 0.389 0.000 1.898 116 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 116 A C 2.015 179.830 177.584 0.385 0.000 1.181 116 A CA 1.111 53.444 52.037 0.492 0.000 0.620 116 A CB -0.723 18.550 19.000 0.455 0.000 0.819 116 A HN 0.455 nan 8.150 nan 0.000 0.442 117 F N 1.410 121.439 119.950 0.131 0.000 2.126 117 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 117 F C 2.445 178.260 175.800 0.026 0.000 1.096 117 F CA 2.223 60.240 58.000 0.029 0.000 1.255 117 F CB -0.314 38.665 39.000 -0.035 0.000 0.997 117 F HN 0.096 nan 8.300 nan 0.000 0.479 118 K N 0.143 120.590 120.400 0.077 0.000 2.148 118 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 118 K C 1.912 178.507 176.600 -0.008 0.000 1.050 118 K CA 1.004 57.273 56.287 -0.031 0.000 0.942 118 K CB -1.091 31.508 32.500 0.165 0.000 0.724 118 K HN 0.424 nan 8.250 nan 0.000 0.446 119 L N 1.655 122.953 121.223 0.125 0.000 2.083 119 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 119 L C 2.423 179.182 176.870 -0.186 0.000 1.083 119 L CA 2.612 57.441 54.840 -0.017 0.000 0.752 119 L CB -1.191 40.858 42.059 -0.017 0.000 0.899 119 L HN 0.521 nan 8.230 nan 0.000 0.433 120 T N -3.077 111.385 114.554 -0.154 0.000 2.833 120 T HA -0.249 4.101 4.350 -0.000 0.000 0.269 120 T C 2.109 176.547 174.700 -0.437 0.000 1.054 120 T CA 1.258 63.184 62.100 -0.290 0.000 1.135 120 T CB -0.592 68.150 68.868 -0.211 0.000 0.869 120 T HN 0.421 nan 8.240 nan 0.000 0.466 121 R N 1.009 121.251 120.500 -0.430 0.000 2.096 121 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 121 R C 1.657 177.799 176.300 -0.264 0.000 1.127 121 R CA 1.843 57.716 56.100 -0.378 0.000 0.968 121 R CB -0.340 29.726 30.300 -0.390 0.000 0.861 121 R HN 0.396 nan 8.270 nan 0.000 0.440 122 D N -0.110 120.139 120.400 -0.253 0.000 2.162 122 D HA -0.029 4.611 4.640 -0.000 0.000 0.203 122 D C 1.676 177.741 176.300 -0.391 0.000 0.967 122 D CA 1.253 55.112 54.000 -0.235 0.000 0.840 122 D CB -0.143 40.581 40.800 -0.128 0.000 0.972 122 D HN 0.304 nan 8.370 nan 0.000 0.482 123 A N 0.737 123.219 122.820 -0.564 0.000 1.933 123 A HA -0.124 4.196 4.320 -0.000 0.000 0.218 123 A C 2.314 179.621 177.584 -0.462 0.000 1.175 123 A CA 0.852 52.412 52.037 -0.795 0.000 0.628 123 A CB -0.667 17.625 19.000 -1.180 0.000 0.814 123 A HN 0.197 nan 8.150 nan 0.000 0.444 124 I N -0.826 119.471 120.570 -0.456 0.000 2.394 124 I HA -0.205 3.965 4.170 -0.000 0.000 0.251 124 I C 2.538 178.544 176.117 -0.184 0.000 1.136 124 I CA 1.525 62.596 61.300 -0.381 0.000 1.425 124 I CB -0.250 37.408 38.000 -0.571 0.000 1.079 124 I HN 0.524 nan 8.210 nan 0.000 0.425 125 E N 1.320 121.414 120.200 -0.176 0.000 2.106 125 E HA -0.189 4.161 4.350 -0.000 0.000 0.192 125 E C 2.355 178.898 176.600 -0.095 0.000 0.984 125 E CA 0.940 57.279 56.400 -0.103 0.000 0.806 125 E CB 0.095 29.735 29.700 -0.101 0.000 0.750 125 E HN 0.470 nan 8.360 nan 0.000 0.458 126 L N 0.082 121.195 121.223 -0.184 0.000 2.156 126 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 126 L C 0.802 177.699 176.870 0.045 0.000 1.095 126 L CA 0.632 55.347 54.840 -0.209 0.000 0.770 126 L CB -0.045 41.544 42.059 -0.784 0.000 0.914 126 L HN 0.114 nan 8.230 nan 0.000 0.439 127 N N -0.911 117.809 118.700 0.033 0.000 2.932 127 N HA 0.193 4.933 4.740 -0.000 0.000 0.242 127 N C -0.050 175.513 175.510 0.089 0.000 1.351 127 N CA 0.180 53.302 53.050 0.120 0.000 0.785 127 N CB 1.066 39.657 38.487 0.174 0.000 1.501 127 N HN 0.007 nan 8.380 nan 0.000 0.584 128 A N 2.015 124.916 122.820 0.135 0.000 2.239 128 A HA 0.340 4.660 4.320 -0.000 0.000 0.209 128 A C 1.561 179.392 177.584 0.412 0.000 1.171 128 A CA 1.066 53.277 52.037 0.290 0.000 0.768 128 A CB -0.234 18.933 19.000 0.279 0.000 0.790 128 A HN 0.691 nan 8.150 nan 0.000 0.478 129 A N -0.384 122.593 122.820 0.261 0.000 2.308 129 A HA 0.135 4.455 4.320 -0.000 0.000 0.217 129 A C 0.887 178.635 177.584 0.273 0.000 1.216 129 A CA -0.229 51.966 52.037 0.262 0.000 0.864 129 A CB -0.263 18.852 19.000 0.192 0.000 0.902 129 A HN 0.381 nan 8.150 nan 0.000 0.499 130 N N 1.049 119.876 118.700 0.212 0.000 2.448 130 N HA 0.068 4.808 4.740 -0.000 0.000 0.250 130 N C 0.788 176.419 175.510 0.201 0.000 1.136 130 N CA -0.220 52.878 53.050 0.080 0.000 0.953 130 N CB 0.173 38.633 38.487 -0.044 0.000 1.251 130 N HN 0.524 nan 8.380 nan 0.000 0.502 131 Y N 2.130 122.603 120.300 0.288 0.000 2.256 131 Y HA -0.101 4.449 4.550 -0.000 0.000 0.288 131 Y C 1.784 177.908 175.900 0.373 0.000 1.155 131 Y CA 1.020 59.327 58.100 0.347 0.000 1.203 131 Y CB -0.889 37.698 38.460 0.211 0.000 0.980 131 Y HN 0.221 nan 8.280 nan 0.000 0.530 132 T N 0.564 115.035 114.554 -0.137 0.000 2.777 132 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 132 T C 2.057 176.968 174.700 0.351 0.000 1.040 132 T CA 1.654 63.846 62.100 0.153 0.000 1.141 132 T CB -0.650 68.220 68.868 0.002 0.000 0.868 132 T HN 0.292 nan 8.240 nan 0.000 0.444 133 V N -0.075 119.936 119.914 0.162 0.000 2.287 133 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 133 V C 2.086 178.243 176.094 0.106 0.000 1.053 133 V CA 1.525 63.838 62.300 0.021 0.000 1.027 133 V CB -0.743 30.787 31.823 -0.489 0.000 0.646 133 V HN 0.608 nan 8.190 nan 0.000 0.447 134 W N -0.579 120.820 121.300 0.164 0.000 2.363 134 W HA -0.177 4.483 4.660 -0.000 0.000 0.296 134 W C 2.648 179.347 176.519 0.299 0.000 1.212 134 W CA 1.667 59.101 57.345 0.147 0.000 1.260 134 W CB -0.525 29.010 29.460 0.126 0.000 1.131 134 W HN 0.389 nan 8.180 nan 0.000 0.530 135 H N -0.918 118.465 119.070 0.522 0.000 2.293 135 H HA -0.252 4.303 4.556 -0.000 0.000 0.300 135 H C 1.971 177.562 175.328 0.438 0.000 1.082 135 H CA 2.113 58.438 56.048 0.461 0.000 1.308 135 H CB -1.024 28.995 29.762 0.428 0.000 1.375 135 H HN 0.086 nan 8.280 nan 0.000 0.495 136 F N 1.521 121.532 119.950 0.102 0.000 2.126 136 F HA -0.158 4.369 4.527 -0.000 0.000 0.299 136 F C 2.835 178.700 175.800 0.108 0.000 1.096 136 F CA 1.985 60.002 58.000 0.028 0.000 1.255 136 F CB -0.482 38.622 39.000 0.173 0.000 0.997 136 F HN 0.139 nan 8.300 nan 0.000 0.479 137 R N 0.204 120.812 120.500 0.180 0.000 2.105 137 R HA -0.165 4.175 4.340 -0.000 0.000 0.239 137 R C 2.440 178.879 176.300 0.232 0.000 1.135 137 R CA 1.526 57.708 56.100 0.136 0.000 0.967 137 R CB -0.232 30.119 30.300 0.085 0.000 0.861 137 R HN 0.272 nan 8.270 nan 0.000 0.442 138 R N -0.317 120.366 120.500 0.306 0.000 2.092 138 R HA -0.063 4.277 4.340 -0.000 0.000 0.231 138 R C 2.287 178.740 176.300 0.253 0.000 1.119 138 R CA 1.335 57.680 56.100 0.409 0.000 0.970 138 R CB -0.187 30.379 30.300 0.443 0.000 0.864 138 R HN 0.098 nan 8.270 nan 0.000 0.440 139 V N 1.677 121.595 119.914 0.007 0.000 2.287 139 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 139 V C 2.309 178.316 176.094 -0.144 0.000 1.053 139 V CA 1.733 63.974 62.300 -0.098 0.000 1.027 139 V CB -0.403 31.283 31.823 -0.228 0.000 0.646 139 V HN 0.301 nan 8.190 nan 0.000 0.447 140 L N -0.947 120.132 121.223 -0.241 0.000 2.056 140 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 140 L C 2.431 179.211 176.870 -0.151 0.000 1.078 140 L CA 1.360 56.072 54.840 -0.213 0.000 0.749 140 L CB -0.585 41.380 42.059 -0.156 0.000 0.901 140 L HN 0.297 nan 8.230 nan 0.000 0.433 141 L N -0.031 121.188 121.223 -0.006 0.000 2.081 141 L HA -0.307 4.033 4.340 -0.000 0.000 0.212 141 L C 3.371 180.181 176.870 -0.101 0.000 1.080 141 L CA 1.858 56.691 54.840 -0.011 0.000 0.754 141 L CB -0.818 41.420 42.059 0.299 0.000 0.893 141 L HN 0.321 nan 8.230 nan 0.000 0.433 142 R N -0.398 120.037 120.500 -0.108 0.000 2.055 142 R HA -0.087 4.253 4.340 -0.000 0.000 0.228 142 R C 2.266 178.462 176.300 -0.173 0.000 1.143 142 R CA 1.571 57.541 56.100 -0.217 0.000 0.945 142 R CB -1.554 28.607 30.300 -0.231 0.000 0.841 142 R HN 0.298 nan 8.270 nan 0.000 0.429 143 S N 1.351 116.966 115.700 -0.143 0.000 2.369 143 S HA -0.109 4.361 4.470 -0.000 0.000 0.225 143 S C 1.948 176.464 174.600 -0.141 0.000 1.043 143 S CA 1.774 59.898 58.200 -0.127 0.000 1.074 143 S CB -0.361 62.769 63.200 -0.117 0.000 0.962 143 S HN 0.471 nan 8.310 nan 0.000 0.433 144 L N 1.158 122.271 121.223 -0.183 0.000 2.610 144 L HA 0.115 4.455 4.340 -0.000 0.000 0.232 144 L C 0.302 177.052 176.870 -0.199 0.000 1.149 144 L CA 0.161 54.880 54.840 -0.202 0.000 0.872 144 L CB -0.806 41.078 42.059 -0.292 0.000 0.992 144 L HN 0.347 nan 8.230 nan 0.000 0.447 145 Q N 1.074 120.764 119.800 -0.182 0.000 2.431 145 Q HA -0.174 4.166 4.340 -0.000 0.000 0.344 145 Q C -0.258 175.646 176.000 -0.160 0.000 1.384 145 Q CA 0.611 56.318 55.803 -0.161 0.000 0.984 145 Q CB -0.784 27.878 28.738 -0.128 0.000 1.204 145 Q HN 0.387 nan 8.270 nan 0.000 0.392 146 K N 0.978 121.258 120.400 -0.200 0.000 2.219 146 K HA 0.087 4.407 4.320 -0.000 0.000 0.258 146 K C 0.132 176.679 176.600 -0.089 0.000 1.008 146 K CA -0.459 55.707 56.287 -0.201 0.000 0.928 146 K CB 0.425 32.717 32.500 -0.347 0.000 0.983 146 K HN 0.147 nan 8.250 nan 0.000 0.484 147 D N 2.261 122.624 120.400 -0.062 0.000 2.349 147 D HA -0.017 4.623 4.640 -0.000 0.000 0.266 147 D C 1.009 177.328 176.300 0.031 0.000 1.293 147 D CA 0.166 54.157 54.000 -0.015 0.000 0.926 147 D CB 0.270 41.062 40.800 -0.014 0.000 1.090 147 D HN 0.352 nan 8.370 nan 0.000 0.502 148 L N 2.844 124.101 121.223 0.057 0.000 2.201 148 L HA -0.159 4.180 4.340 -0.000 0.000 0.212 148 L C 2.082 179.000 176.870 0.079 0.000 1.105 148 L CA 0.682 55.587 54.840 0.110 0.000 0.775 148 L CB -0.219 41.935 42.059 0.159 0.000 0.913 148 L HN 0.435 nan 8.230 nan 0.000 0.440 149 Q N 0.215 120.044 119.800 0.048 0.000 2.224 149 Q HA -0.220 4.120 4.340 -0.000 0.000 0.203 149 Q C 1.954 177.973 176.000 0.032 0.000 0.970 149 Q CA 1.311 57.132 55.803 0.029 0.000 0.865 149 Q CB 0.063 28.810 28.738 0.015 0.000 0.922 149 Q HN 0.279 nan 8.270 nan 0.000 0.445 150 E N -0.089 120.137 120.200 0.044 0.000 2.072 150 E HA -0.158 4.192 4.350 -0.000 0.000 0.190 150 E C 1.582 178.242 176.600 0.099 0.000 0.982 150 E CA 1.163 57.595 56.400 0.053 0.000 0.803 150 E CB -0.106 29.617 29.700 0.039 0.000 0.755 150 E HN 0.316 nan 8.360 nan 0.000 0.453 151 E N -0.546 119.734 120.200 0.134 0.000 2.153 151 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 151 E C 1.760 178.469 176.600 0.182 0.000 0.988 151 E CA 1.162 57.697 56.400 0.225 0.000 0.811 151 E CB -0.125 29.730 29.700 0.260 0.000 0.746 151 E HN 0.216 nan 8.360 nan 0.000 0.466 152 M N 0.610 120.250 119.600 0.068 0.000 2.159 152 M HA -0.122 4.357 4.480 -0.000 0.000 0.263 152 M C 1.570 177.833 176.300 -0.062 0.000 1.063 152 M CA 1.202 56.481 55.300 -0.035 0.000 1.110 152 M CB -0.997 31.566 32.600 -0.062 0.000 1.374 152 M HN 0.178 nan 8.290 nan 0.000 0.411 153 N N -0.376 118.326 118.700 0.002 0.000 2.142 153 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 153 N C 1.702 177.235 175.510 0.038 0.000 1.023 153 N CA 1.116 54.164 53.050 -0.002 0.000 0.852 153 N CB -0.712 37.792 38.487 0.028 0.000 0.998 153 N HN 0.372 nan 8.380 nan 0.000 0.424 154 Y N 1.737 122.022 120.300 -0.025 0.000 2.049 154 Y HA -0.159 4.391 4.550 -0.000 0.000 0.277 154 Y C 2.349 178.239 175.900 -0.017 0.000 1.143 154 Y CA 1.166 59.263 58.100 -0.005 0.000 1.115 154 Y CB -0.795 37.690 38.460 0.041 0.000 0.975 154 Y HN -0.084 nan 8.280 nan 0.000 0.487 155 I N 0.504 121.008 120.570 -0.110 0.000 2.335 155 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 155 I C 2.251 178.139 176.117 -0.380 0.000 1.129 155 I CA 1.264 62.397 61.300 -0.279 0.000 1.402 155 I CB -0.641 37.288 38.000 -0.118 0.000 1.069 155 I HN 0.406 nan 8.210 nan 0.000 0.424 156 I N -0.010 120.343 120.570 -0.362 0.000 2.286 156 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 156 I C 2.484 178.490 176.117 -0.185 0.000 1.115 156 I CA 1.300 62.339 61.300 -0.435 0.000 1.392 156 I CB -0.650 37.120 38.000 -0.385 0.000 1.065 156 I HN 0.284 nan 8.210 nan 0.000 0.418 157 A N 1.128 123.849 122.820 -0.165 0.000 1.872 157 A HA -0.113 4.207 4.320 -0.000 0.000 0.214 157 A C 2.215 179.704 177.584 -0.159 0.000 1.187 157 A CA 0.914 52.884 52.037 -0.112 0.000 0.614 157 A CB -0.456 18.497 19.000 -0.078 0.000 0.826 157 A HN 0.233 nan 8.150 nan 0.000 0.442 158 I N 0.320 120.724 120.570 -0.277 0.000 2.151 158 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 158 I C 2.426 178.409 176.117 -0.223 0.000 1.080 158 I CA 1.559 62.700 61.300 -0.265 0.000 1.339 158 I CB -1.159 36.628 38.000 -0.355 0.000 1.039 158 I HN 0.312 nan 8.210 nan 0.000 0.409 159 I N 0.534 120.930 120.570 -0.290 0.000 2.286 159 I HA -0.271 3.899 4.170 -0.000 0.000 0.248 159 I C 2.404 178.414 176.117 -0.179 0.000 1.115 159 I CA 1.202 62.297 61.300 -0.342 0.000 1.392 159 I CB -0.338 37.349 38.000 -0.521 0.000 1.065 159 I HN 0.243 nan 8.210 nan 0.000 0.418 160 E N 0.732 120.883 120.200 -0.082 0.000 2.160 160 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 160 E C 2.273 178.843 176.600 -0.049 0.000 0.991 160 E CA 1.662 58.035 56.400 -0.045 0.000 0.810 160 E CB -0.062 29.634 29.700 -0.006 0.000 0.742 160 E HN 0.620 nan 8.360 nan 0.000 0.466 161 E N 0.546 120.709 120.200 -0.060 0.000 2.385 161 E HA -0.017 4.333 4.350 -0.000 0.000 0.194 161 E C 0.714 177.291 176.600 -0.037 0.000 1.013 161 E CA 0.454 56.829 56.400 -0.041 0.000 0.866 161 E CB 0.004 29.681 29.700 -0.039 0.000 0.832 161 E HN 0.244 nan 8.360 nan 0.000 0.500 162 Q N -0.441 119.321 119.800 -0.064 0.000 3.180 162 Q HA 0.143 4.483 4.340 -0.000 0.000 0.317 162 Q C -2.195 173.760 176.000 -0.074 0.000 0.824 162 Q CA -1.250 54.521 55.803 -0.053 0.000 0.926 162 Q CB 1.892 30.602 28.738 -0.047 0.000 1.487 162 Q HN 0.280 nan 8.270 nan 0.000 0.389 163 P HA -0.136 nan 4.420 nan 0.000 0.231 163 P C 0.366 177.766 177.300 0.168 0.000 1.158 163 P CA 0.903 64.063 63.100 0.100 0.000 0.763 163 P CB 0.384 32.149 31.700 0.109 0.000 0.805 164 K N -0.533 119.860 120.400 -0.011 0.000 2.414 164 K HA 0.132 4.452 4.320 -0.000 0.000 0.204 164 K C 0.548 176.930 176.600 -0.363 0.000 1.026 164 K CA -0.313 55.876 56.287 -0.165 0.000 1.108 164 K CB 0.026 32.539 32.500 0.022 0.000 0.855 164 K HN 0.115 nan 8.250 nan 0.000 0.517 165 N N 0.684 119.238 118.700 -0.244 0.000 2.444 165 N HA 0.038 4.778 4.740 -0.000 0.000 0.271 165 N C 0.510 175.930 175.510 -0.150 0.000 1.069 165 N CA 0.044 53.016 53.050 -0.131 0.000 0.965 165 N CB 0.581 39.035 38.487 -0.055 0.000 1.092 165 N HN -0.063 nan 8.380 nan 0.000 0.476 166 Y N 2.583 122.878 120.300 -0.008 0.000 2.200 166 Y HA -0.172 4.377 4.550 -0.000 0.000 0.290 166 Y C 2.105 178.037 175.900 0.052 0.000 1.137 166 Y CA 1.381 59.533 58.100 0.087 0.000 1.163 166 Y CB 0.119 38.648 38.460 0.114 0.000 0.988 166 Y HN 0.574 nan 8.280 nan 0.000 0.518 167 Q N -0.268 119.611 119.800 0.131 0.000 2.124 167 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 167 Q C 2.513 178.242 176.000 -0.452 0.000 0.977 167 Q CA 1.958 57.709 55.803 -0.087 0.000 0.850 167 Q CB -0.924 27.758 28.738 -0.093 0.000 0.901 167 Q HN 0.556 nan 8.270 nan 0.000 0.429 168 V N -3.470 116.142 119.914 -0.503 0.000 2.515 168 V HA -0.149 3.971 4.120 -0.000 0.000 0.250 168 V C 1.581 177.379 176.094 -0.493 0.000 1.058 168 V CA 1.329 63.199 62.300 -0.716 0.000 1.064 168 V CB -0.973 30.489 31.823 -0.601 0.000 0.675 168 V HN 0.342 nan 8.190 nan 0.000 0.461 169 W N 0.214 121.357 121.300 -0.261 0.000 2.436 169 W HA 0.042 4.702 4.660 -0.000 0.000 0.284 169 W C 2.667 179.096 176.519 -0.150 0.000 1.225 169 W CA 1.371 58.593 57.345 -0.204 0.000 1.271 169 W CB -0.449 28.942 29.460 -0.114 0.000 1.114 169 W HN 0.436 nan 8.180 nan 0.000 0.559 170 H N -1.451 117.641 119.070 0.037 0.000 2.357 170 H HA -0.212 4.343 4.556 -0.000 0.000 0.301 170 H C 2.084 177.338 175.328 -0.124 0.000 1.082 170 H CA 2.463 58.494 56.048 -0.029 0.000 1.342 170 H CB -0.541 29.223 29.762 0.003 0.000 1.389 170 H HN 0.155 nan 8.280 nan 0.000 0.511 171 H N 0.349 119.179 119.070 -0.399 0.000 2.319 171 H HA -0.071 4.485 4.556 -0.000 0.000 0.299 171 H C 2.615 177.689 175.328 -0.425 0.000 1.092 171 H CA 2.082 57.851 56.048 -0.465 0.000 1.302 171 H CB -0.117 29.299 29.762 -0.577 0.000 1.373 171 H HN 0.248 nan 8.280 nan 0.000 0.497 172 R N 0.295 120.580 120.500 -0.359 0.000 2.096 172 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 172 R C 2.535 178.680 176.300 -0.259 0.000 1.127 172 R CA 1.644 57.533 56.100 -0.350 0.000 0.968 172 R CB -0.178 29.882 30.300 -0.400 0.000 0.861 172 R HN 0.335 nan 8.270 nan 0.000 0.440 173 R N 0.051 120.411 120.500 -0.234 0.000 2.092 173 R HA -0.080 4.260 4.340 -0.000 0.000 0.231 173 R C 2.030 178.073 176.300 -0.428 0.000 1.119 173 R CA 1.446 57.359 56.100 -0.312 0.000 0.970 173 R CB -0.109 29.885 30.300 -0.511 0.000 0.864 173 R HN 0.109 nan 8.270 nan 0.000 0.440 174 V N 1.467 121.026 119.914 -0.593 0.000 2.343 174 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 174 V C 2.383 177.966 176.094 -0.853 0.000 1.051 174 V CA 1.634 63.492 62.300 -0.737 0.000 1.036 174 V CB -0.401 30.866 31.823 -0.928 0.000 0.654 174 V HN 0.343 nan 8.190 nan 0.000 0.451 175 L N -0.456 120.334 121.223 -0.721 0.000 2.017 175 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 175 L C 2.512 179.323 176.870 -0.097 0.000 1.073 175 L CA 1.321 55.892 54.840 -0.447 0.000 0.745 175 L CB -0.716 41.145 42.059 -0.331 0.000 0.894 175 L HN 0.200 nan 8.230 nan 0.000 0.432 176 V N -0.098 119.807 119.914 -0.014 0.000 2.392 176 V HA -0.281 3.839 4.120 -0.000 0.000 0.249 176 V C 2.369 178.665 176.094 0.338 0.000 1.059 176 V CA 1.765 64.171 62.300 0.177 0.000 1.051 176 V CB -0.522 31.501 31.823 0.334 0.000 0.658 176 V HN 0.465 nan 8.190 nan 0.000 0.455 177 E N -1.055 119.342 120.200 0.329 0.000 2.051 177 E HA -0.227 4.123 4.350 -0.000 0.000 0.192 177 E C 2.132 178.971 176.600 0.398 0.000 0.991 177 E CA 1.606 58.247 56.400 0.401 0.000 0.799 177 E CB -0.193 29.669 29.700 0.271 0.000 0.748 177 E HN 0.646 nan 8.360 nan 0.000 0.449 178 W N 0.946 122.320 121.300 0.123 0.000 2.333 178 W HA -0.121 4.539 4.660 -0.000 0.000 0.316 178 W C 2.066 178.633 176.519 0.080 0.000 1.215 178 W CA 0.775 58.167 57.345 0.078 0.000 1.278 178 W CB -1.009 28.471 29.460 0.034 0.000 1.154 178 W HN 0.095 nan 8.180 nan 0.000 0.486 179 L N 0.464 121.884 121.223 0.328 0.000 2.376 179 L HA -0.073 4.267 4.340 -0.000 0.000 0.219 179 L C 1.182 178.160 176.870 0.181 0.000 1.133 179 L CA 0.756 55.715 54.840 0.197 0.000 0.816 179 L CB -0.753 41.383 42.059 0.129 0.000 0.933 179 L HN -0.103 nan 8.230 nan 0.000 0.449 180 K N 0.907 121.465 120.400 0.263 0.000 3.016 180 K HA -0.227 4.093 4.320 -0.000 0.000 0.262 180 K C -0.228 176.497 176.600 0.207 0.000 1.043 180 K CA 0.843 57.339 56.287 0.348 0.000 0.761 180 K CB -1.627 31.028 32.500 0.259 0.000 1.230 180 K HN 0.384 nan 8.250 nan 0.000 0.485 181 D N 0.136 120.550 120.400 0.024 0.000 2.469 181 D HA 0.253 4.893 4.640 -0.000 0.000 0.251 181 D C -1.821 174.281 176.300 -0.331 0.000 1.173 181 D CA -1.924 52.002 54.000 -0.124 0.000 0.882 181 D CB 1.302 42.077 40.800 -0.041 0.000 1.129 181 D HN -0.072 nan 8.370 nan 0.000 0.549 182 P HA 0.060 nan 4.420 nan 0.000 0.274 182 P C 0.948 178.066 177.300 -0.303 0.000 1.352 182 P CA -0.024 62.706 63.100 -0.617 0.000 0.947 182 P CB 0.329 31.308 31.700 -1.201 0.000 1.437 183 S N 1.526 117.101 115.700 -0.208 0.000 2.407 183 S HA -0.260 4.210 4.470 -0.000 0.000 0.235 183 S C 1.738 176.286 174.600 -0.087 0.000 1.036 183 S CA 1.592 59.718 58.200 -0.122 0.000 1.013 183 S CB -1.203 61.947 63.200 -0.083 0.000 0.820 183 S HN 0.461 nan 8.310 nan 0.000 0.476 184 Q N -0.629 119.126 119.800 -0.076 0.000 2.247 184 Q HA 0.329 4.669 4.340 -0.000 0.000 0.211 184 Q C 1.169 177.181 176.000 0.021 0.000 0.861 184 Q CA -0.284 55.499 55.803 -0.032 0.000 0.949 184 Q CB 0.122 28.838 28.738 -0.036 0.000 1.115 184 Q HN 0.285 nan 8.270 nan 0.000 0.507 185 E N 2.049 122.254 120.200 0.009 0.000 2.017 185 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 185 E C 2.048 178.714 176.600 0.110 0.000 0.997 185 E CA 1.019 57.492 56.400 0.122 0.000 0.804 185 E CB -0.287 29.462 29.700 0.081 0.000 0.757 185 E HN 0.386 nan 8.360 nan 0.000 0.448 186 L N 0.741 121.951 121.223 -0.022 0.000 2.081 186 L HA -0.220 4.120 4.340 -0.000 0.000 0.212 186 L C 2.642 179.439 176.870 -0.122 0.000 1.080 186 L CA 1.587 56.361 54.840 -0.111 0.000 0.754 186 L CB -0.434 41.522 42.059 -0.171 0.000 0.893 186 L HN 0.216 nan 8.230 nan 0.000 0.433 187 E N 0.065 120.235 120.200 -0.050 0.000 2.072 187 E HA -0.247 4.103 4.350 -0.000 0.000 0.190 187 E C 2.148 178.755 176.600 0.012 0.000 0.982 187 E CA 0.960 57.339 56.400 -0.035 0.000 0.803 187 E CB -0.115 29.582 29.700 -0.004 0.000 0.755 187 E HN 0.343 nan 8.360 nan 0.000 0.453 188 F N 1.541 121.456 119.950 -0.058 0.000 2.069 188 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 188 F C 1.886 177.670 175.800 -0.027 0.000 1.113 188 F CA 1.641 59.614 58.000 -0.045 0.000 1.214 188 F CB -0.375 38.599 39.000 -0.043 0.000 0.978 188 F HN 0.017 nan 8.300 nan 0.000 0.474 189 I N 0.494 120.949 120.570 -0.192 0.000 2.208 189 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 189 I C 2.703 178.628 176.117 -0.320 0.000 1.097 189 I CA 1.267 62.395 61.300 -0.287 0.000 1.363 189 I CB -1.029 36.918 38.000 -0.089 0.000 1.051 189 I HN 0.286 nan 8.210 nan 0.000 0.413 190 A N 0.504 123.173 122.820 -0.251 0.000 1.940 190 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 190 A C 1.933 179.441 177.584 -0.126 0.000 1.176 190 A CA 2.087 54.026 52.037 -0.162 0.000 0.631 190 A CB -0.544 18.370 19.000 -0.143 0.000 0.814 190 A HN 0.375 nan 8.150 nan 0.000 0.446 191 D N 0.048 120.344 120.400 -0.174 0.000 2.117 191 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 191 D C 1.929 178.114 176.300 -0.190 0.000 0.982 191 D CA 0.964 54.874 54.000 -0.149 0.000 0.828 191 D CB -0.264 40.458 40.800 -0.129 0.000 0.967 191 D HN 0.353 nan 8.370 nan 0.000 0.464 192 I N 0.976 121.351 120.570 -0.324 0.000 2.202 192 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 192 I C 2.455 178.476 176.117 -0.161 0.000 1.091 192 I CA 0.687 61.834 61.300 -0.255 0.000 1.368 192 I CB -0.943 36.876 38.000 -0.302 0.000 1.058 192 I HN 0.049 nan 8.210 nan 0.000 0.410 193 L N 0.612 121.710 121.223 -0.208 0.000 2.450 193 L HA -0.180 4.160 4.340 -0.000 0.000 0.224 193 L C 2.157 178.986 176.870 -0.068 0.000 1.149 193 L CA 0.677 55.408 54.840 -0.182 0.000 0.816 193 L CB -0.605 41.276 42.059 -0.296 0.000 0.932 193 L HN 0.374 nan 8.230 nan 0.000 0.449 194 N N 0.468 119.131 118.700 -0.062 0.000 2.376 194 N HA -0.139 4.601 4.740 -0.000 0.000 0.177 194 N C 1.778 177.279 175.510 -0.014 0.000 1.024 194 N CA 0.830 53.866 53.050 -0.023 0.000 0.893 194 N CB 0.316 38.790 38.487 -0.021 0.000 0.980 194 N HN 0.606 nan 8.380 nan 0.000 0.439 195 Q N -1.100 118.685 119.800 -0.025 0.000 2.376 195 Q HA 0.078 4.418 4.340 -0.000 0.000 0.206 195 Q C -0.597 175.408 176.000 0.010 0.000 0.921 195 Q CA 0.587 56.385 55.803 -0.008 0.000 0.911 195 Q CB 0.492 29.221 28.738 -0.015 0.000 1.032 195 Q HN -0.083 nan 8.270 nan 0.000 0.510 196 D N -0.260 120.146 120.400 0.009 0.000 2.351 196 D HA 0.272 4.912 4.640 -0.000 0.000 0.235 196 D C -0.334 175.998 176.300 0.053 0.000 1.331 196 D CA -0.151 53.873 54.000 0.040 0.000 0.959 196 D CB 1.138 41.968 40.800 0.050 0.000 1.432 196 D HN 0.128 nan 8.370 nan 0.000 0.544 197 A N 3.269 126.142 122.820 0.089 0.000 2.259 197 A HA -0.059 4.261 4.320 -0.000 0.000 0.212 197 A C 1.312 179.113 177.584 0.361 0.000 1.178 197 A CA 0.884 53.023 52.037 0.169 0.000 0.734 197 A CB 0.010 19.102 19.000 0.153 0.000 0.774 197 A HN 0.436 nan 8.150 nan 0.000 0.481 198 K N -0.188 120.377 120.400 0.275 0.000 2.469 198 K HA 0.087 4.407 4.320 -0.000 0.000 0.204 198 K C -0.002 176.781 176.600 0.305 0.000 1.047 198 K CA -0.414 56.070 56.287 0.329 0.000 1.072 198 K CB 0.269 32.883 32.500 0.188 0.000 0.863 198 K HN 0.274 nan 8.250 nan 0.000 0.530 199 N N 1.500 120.327 118.700 0.213 0.000 2.423 199 N HA -0.102 4.638 4.740 -0.000 0.000 0.275 199 N C 0.520 176.118 175.510 0.147 0.000 1.283 199 N CA 0.432 53.565 53.050 0.138 0.000 0.932 199 N CB 0.228 38.742 38.487 0.045 0.000 1.185 199 N HN 0.187 nan 8.380 nan 0.000 0.483 200 Y N 4.624 124.918 120.300 -0.011 0.000 2.165 200 Y HA -0.266 4.283 4.550 -0.000 0.000 0.286 200 Y C 2.106 177.831 175.900 -0.291 0.000 1.155 200 Y CA 1.796 59.830 58.100 -0.110 0.000 1.164 200 Y CB 0.018 38.335 38.460 -0.239 0.000 0.978 200 Y HN 0.711 nan 8.280 nan 0.000 0.513 201 H N -1.273 117.658 119.070 -0.231 0.000 2.352 201 H HA -0.158 4.398 4.556 -0.000 0.000 0.299 201 H C 2.335 176.992 175.328 -1.119 0.000 1.097 201 H CA 1.260 56.858 56.048 -0.751 0.000 1.311 201 H CB -0.670 28.384 29.762 -1.179 0.000 1.377 201 H HN 0.488 nan 8.280 nan 0.000 0.504 202 A N 0.931 123.256 122.820 -0.825 0.000 1.877 202 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 202 A C 2.301 179.604 177.584 -0.468 0.000 1.186 202 A CA 1.350 52.931 52.037 -0.761 0.000 0.620 202 A CB -1.226 17.489 19.000 -0.474 0.000 0.822 202 A HN 0.448 nan 8.150 nan 0.000 0.443 203 W N -0.315 120.807 121.300 -0.297 0.000 2.363 203 W HA -0.137 4.523 4.660 -0.000 0.000 0.296 203 W C 2.647 178.979 176.519 -0.312 0.000 1.212 203 W CA 1.394 58.575 57.345 -0.273 0.000 1.260 203 W CB -0.146 29.118 29.460 -0.327 0.000 1.131 203 W HN 0.557 nan 8.180 nan 0.000 0.530 204 Q N -0.331 119.377 119.800 -0.153 0.000 2.050 204 Q HA -0.298 4.042 4.340 -0.000 0.000 0.202 204 Q C 2.102 178.102 176.000 -0.001 0.000 0.980 204 Q CA 2.128 57.852 55.803 -0.131 0.000 0.840 204 Q CB -0.476 28.184 28.738 -0.129 0.000 0.898 204 Q HN 0.386 nan 8.270 nan 0.000 0.424 205 H N 0.046 119.043 119.070 -0.122 0.000 2.353 205 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 205 H C 2.103 177.541 175.328 0.183 0.000 1.090 205 H CA 2.022 58.122 56.048 0.086 0.000 1.327 205 H CB 0.066 29.881 29.762 0.089 0.000 1.383 205 H HN 0.178 nan 8.280 nan 0.000 0.508 206 R N 0.091 120.634 120.500 0.073 0.000 2.091 206 R HA -0.157 4.183 4.340 -0.000 0.000 0.238 206 R C 2.287 178.581 176.300 -0.009 0.000 1.136 206 R CA 1.948 58.056 56.100 0.014 0.000 0.959 206 R CB -0.033 30.248 30.300 -0.032 0.000 0.856 206 R HN 0.521 nan 8.270 nan 0.000 0.437 207 Q N -1.080 118.690 119.800 -0.050 0.000 2.119 207 Q HA -0.219 4.121 4.340 -0.000 0.000 0.201 207 Q C 1.696 177.724 176.000 0.048 0.000 0.972 207 Q CA 1.608 57.321 55.803 -0.149 0.000 0.847 207 Q CB -0.224 28.172 28.738 -0.571 0.000 0.903 207 Q HN 0.479 nan 8.270 nan 0.000 0.433 208 W N 0.772 122.019 121.300 -0.088 0.000 2.355 208 W HA -0.210 4.450 4.660 -0.000 0.000 0.309 208 W C 1.797 178.296 176.519 -0.033 0.000 1.206 208 W CA 1.359 58.677 57.345 -0.045 0.000 1.284 208 W CB -0.420 28.994 29.460 -0.075 0.000 1.145 208 W HN -0.180 nan 8.180 nan 0.000 0.502 209 V N 1.560 121.325 119.914 -0.248 0.000 2.233 209 V HA -0.354 3.766 4.120 -0.000 0.000 0.247 209 V C 2.348 178.253 176.094 -0.313 0.000 1.050 209 V CA 2.365 64.417 62.300 -0.414 0.000 1.010 209 V CB -1.096 30.606 31.823 -0.202 0.000 0.637 209 V HN 0.238 nan 8.190 nan 0.000 0.444 210 I N -0.254 120.141 120.570 -0.292 0.000 2.194 210 I HA -0.356 3.814 4.170 -0.000 0.000 0.246 210 I C 2.641 178.332 176.117 -0.709 0.000 1.093 210 I CA 2.106 63.103 61.300 -0.505 0.000 1.355 210 I CB -0.318 37.375 38.000 -0.513 0.000 1.046 210 I HN 0.396 nan 8.210 nan 0.000 0.413 211 Q N 1.040 120.584 119.800 -0.427 0.000 2.020 211 Q HA -0.247 4.093 4.340 -0.000 0.000 0.198 211 Q C 2.035 177.903 176.000 -0.220 0.000 0.974 211 Q CA 1.680 57.373 55.803 -0.183 0.000 0.829 211 Q CB -0.107 28.687 28.738 0.093 0.000 0.894 211 Q HN 0.269 nan 8.270 nan 0.000 0.433 212 E N -0.657 119.271 120.200 -0.453 0.000 2.118 212 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 212 E C 0.406 176.533 176.600 -0.788 0.000 0.992 212 E CA 1.284 57.275 56.400 -0.683 0.000 0.804 212 E CB -0.076 28.905 29.700 -1.198 0.000 0.741 212 E HN 0.472 nan 8.360 nan 0.000 0.458 213 F N -0.554 119.176 119.950 -0.365 0.000 2.668 213 F HA 0.399 4.926 4.527 -0.000 0.000 0.301 213 F C 0.241 175.927 175.800 -0.191 0.000 1.106 213 F CA -0.359 57.496 58.000 -0.242 0.000 1.289 213 F CB 0.146 38.994 39.000 -0.253 0.000 1.006 213 F HN -0.221 nan 8.300 nan 0.000 0.535 214 R N 1.851 122.294 120.500 -0.095 0.000 3.022 214 R HA -0.183 4.157 4.340 -0.000 0.000 0.248 214 R C -1.047 175.177 176.300 -0.126 0.000 0.874 214 R CA 0.159 56.237 56.100 -0.037 0.000 0.626 214 R CB -1.400 28.992 30.300 0.154 0.000 1.255 214 R HN 0.406 nan 8.270 nan 0.000 0.496 215 L N 1.589 122.562 121.223 -0.416 0.000 2.959 215 L HA 0.191 4.530 4.340 -0.000 0.000 0.236 215 L C 0.643 177.335 176.870 -0.296 0.000 1.296 215 L CA -0.523 54.163 54.840 -0.256 0.000 1.047 215 L CB 0.109 42.040 42.059 -0.213 0.000 1.395 215 L HN 0.424 nan 8.230 nan 0.000 0.492 216 W N -0.609 120.675 121.300 -0.027 0.000 2.658 216 W HA -0.005 4.655 4.660 -0.000 0.000 0.263 216 W C 1.840 178.339 176.519 -0.032 0.000 1.274 216 W CA -0.170 57.151 57.345 -0.041 0.000 1.343 216 W CB -0.069 29.340 29.460 -0.086 0.000 1.106 216 W HN 0.316 nan 8.180 nan 0.000 0.615 217 D N 0.928 121.431 120.400 0.172 0.000 2.218 217 D HA -0.237 4.403 4.640 -0.000 0.000 0.194 217 D C 0.802 177.141 176.300 0.065 0.000 1.007 217 D CA 1.756 55.812 54.000 0.093 0.000 0.879 217 D CB -0.520 40.313 40.800 0.056 0.000 0.918 217 D HN 0.354 nan 8.370 nan 0.000 0.449 218 N N -0.823 117.911 118.700 0.056 0.000 2.171 218 N HA 0.015 4.755 4.740 -0.000 0.000 0.212 218 N C 1.081 176.646 175.510 0.092 0.000 1.184 218 N CA -0.086 52.996 53.050 0.054 0.000 0.888 218 N CB 0.745 39.248 38.487 0.028 0.000 1.038 218 N HN -0.034 nan 8.380 nan 0.000 0.517 219 E N 0.974 121.244 120.200 0.117 0.000 2.072 219 E HA -0.055 4.294 4.350 -0.000 0.000 0.191 219 E C 1.562 178.275 176.600 0.189 0.000 0.985 219 E CA 0.731 57.244 56.400 0.188 0.000 0.801 219 E CB -0.134 29.696 29.700 0.217 0.000 0.750 219 E HN 0.217 nan 8.360 nan 0.000 0.452 220 L N 0.926 122.216 121.223 0.111 0.000 2.127 220 L HA -0.168 4.172 4.340 -0.000 0.000 0.211 220 L C 2.252 179.121 176.870 -0.001 0.000 1.089 220 L CA 1.906 56.763 54.840 0.027 0.000 0.757 220 L CB -0.510 41.532 42.059 -0.029 0.000 0.899 220 L HN 0.270 nan 8.230 nan 0.000 0.434 221 Q N -2.187 117.637 119.800 0.041 0.000 2.137 221 Q HA -0.241 4.099 4.340 -0.000 0.000 0.198 221 Q C 2.187 178.229 176.000 0.070 0.000 0.960 221 Q CA 1.348 57.169 55.803 0.029 0.000 0.847 221 Q CB -0.271 28.493 28.738 0.042 0.000 0.915 221 Q HN 0.622 nan 8.270 nan 0.000 0.448 222 Y N 0.531 120.833 120.300 0.004 0.000 2.181 222 Y HA -0.215 4.335 4.550 -0.000 0.000 0.288 222 Y C 1.977 177.893 175.900 0.026 0.000 1.146 222 Y CA 1.357 59.471 58.100 0.023 0.000 1.164 222 Y CB -0.414 38.076 38.460 0.049 0.000 0.982 222 Y HN -0.082 nan 8.280 nan 0.000 0.515 223 V N 0.577 120.480 119.914 -0.018 0.000 2.295 223 V HA -0.315 3.805 4.120 -0.000 0.000 0.246 223 V C 2.192 178.156 176.094 -0.216 0.000 1.049 223 V CA 2.310 64.523 62.300 -0.145 0.000 1.024 223 V CB -0.666 31.099 31.823 -0.095 0.000 0.648 223 V HN 0.393 nan 8.190 nan 0.000 0.447 224 D N -0.280 120.020 120.400 -0.166 0.000 2.149 224 D HA -0.213 4.427 4.640 -0.000 0.000 0.198 224 D C 2.456 178.691 176.300 -0.110 0.000 0.990 224 D CA 1.894 55.810 54.000 -0.139 0.000 0.839 224 D CB -0.062 40.670 40.800 -0.114 0.000 0.948 224 D HN 0.618 nan 8.370 nan 0.000 0.460 225 Q N 0.714 120.441 119.800 -0.123 0.000 2.046 225 Q HA -0.045 4.295 4.340 -0.000 0.000 0.200 225 Q C 2.473 178.382 176.000 -0.152 0.000 0.975 225 Q CA 0.827 56.563 55.803 -0.112 0.000 0.836 225 Q CB -0.942 27.740 28.738 -0.093 0.000 0.896 225 Q HN 0.351 nan 8.270 nan 0.000 0.428 226 L N -0.196 120.876 121.223 -0.252 0.000 2.141 226 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 226 L C 2.647 179.426 176.870 -0.152 0.000 1.094 226 L CA 0.719 55.432 54.840 -0.212 0.000 0.763 226 L CB -0.250 41.648 42.059 -0.268 0.000 0.908 226 L HN 0.366 nan 8.230 nan 0.000 0.437 227 L N -0.403 120.704 121.223 -0.195 0.000 2.275 227 L HA -0.186 4.154 4.340 -0.000 0.000 0.215 227 L C 2.500 179.316 176.870 -0.090 0.000 1.119 227 L CA 1.079 55.800 54.840 -0.197 0.000 0.790 227 L CB -0.289 41.575 42.059 -0.325 0.000 0.919 227 L HN 0.251 nan 8.230 nan 0.000 0.443 228 K N -0.077 120.281 120.400 -0.069 0.000 2.116 228 K HA -0.114 4.205 4.320 -0.000 0.000 0.203 228 K C 1.859 178.446 176.600 -0.022 0.000 1.052 228 K CA 0.946 57.214 56.287 -0.032 0.000 0.952 228 K CB 0.071 32.557 32.500 -0.024 0.000 0.729 228 K HN 0.340 nan 8.250 nan 0.000 0.446 229 E N 0.375 120.556 120.200 -0.032 0.000 2.204 229 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 229 E C -0.063 176.538 176.600 0.003 0.000 0.989 229 E CA 0.747 57.138 56.400 -0.015 0.000 0.824 229 E CB 0.210 29.897 29.700 -0.023 0.000 0.756 229 E HN 0.103 nan 8.360 nan 0.000 0.477 230 D N -0.643 119.759 120.400 0.003 0.000 2.362 230 D HA -0.040 4.600 4.640 -0.000 0.000 0.228 230 D C -0.020 176.310 176.300 0.050 0.000 1.326 230 D CA -0.156 53.863 54.000 0.032 0.000 0.927 230 D CB 0.727 41.551 40.800 0.042 0.000 1.501 230 D HN -0.118 nan 8.370 nan 0.000 0.519 231 V N 4.220 124.178 119.914 0.073 0.000 3.186 231 V HA -0.045 4.075 4.120 -0.000 0.000 0.270 231 V C 1.695 177.965 176.094 0.293 0.000 1.149 231 V CA 1.550 63.947 62.300 0.160 0.000 1.160 231 V CB -0.344 31.567 31.823 0.146 0.000 0.758 231 V HN 0.423 nan 8.190 nan 0.000 0.516 232 R N 0.187 120.794 120.500 0.178 0.000 2.317 232 R HA 0.119 4.459 4.340 -0.000 0.000 0.208 232 R C 0.725 177.120 176.300 0.157 0.000 0.914 232 R CA -0.162 56.031 56.100 0.156 0.000 1.060 232 R CB -0.142 30.219 30.300 0.101 0.000 1.015 232 R HN 0.387 nan 8.270 nan 0.000 0.498 233 N N 1.828 120.623 118.700 0.158 0.000 2.406 233 N HA -0.075 4.665 4.740 -0.000 0.000 0.269 233 N C 0.518 176.116 175.510 0.146 0.000 1.210 233 N CA 0.266 53.383 53.050 0.112 0.000 0.966 233 N CB 0.485 39.011 38.487 0.065 0.000 1.293 233 N HN 0.033 nan 8.380 nan 0.000 0.491 234 N N 1.855 120.619 118.700 0.107 0.000 2.205 234 N HA -0.123 4.617 4.740 -0.000 0.000 0.186 234 N C 1.100 176.595 175.510 -0.024 0.000 1.015 234 N CA 1.362 54.464 53.050 0.087 0.000 0.862 234 N CB 0.226 38.727 38.487 0.023 0.000 0.986 234 N HN 0.381 nan 8.380 nan 0.000 0.429 235 S N -1.050 114.549 115.700 -0.168 0.000 2.382 235 S HA -0.062 4.408 4.470 -0.000 0.000 0.228 235 S C 1.955 176.089 174.600 -0.778 0.000 1.027 235 S CA 0.955 58.831 58.200 -0.540 0.000 0.991 235 S CB -0.187 62.586 63.200 -0.712 0.000 0.823 235 S HN 0.189 nan 8.310 nan 0.000 0.469 236 V N -0.148 119.458 119.914 -0.513 0.000 2.453 236 V HA -0.128 3.991 4.120 -0.000 0.000 0.247 236 V C 1.843 177.704 176.094 -0.388 0.000 1.048 236 V CA 1.252 63.254 62.300 -0.497 0.000 1.049 236 V CB -0.792 30.839 31.823 -0.320 0.000 0.672 236 V HN 0.566 nan 8.190 nan 0.000 0.457 237 W N 0.604 121.757 121.300 -0.244 0.000 2.363 237 W HA -0.155 4.505 4.660 -0.000 0.000 0.296 237 W C 2.505 178.939 176.519 -0.142 0.000 1.212 237 W CA 1.711 58.922 57.345 -0.222 0.000 1.260 237 W CB -0.521 28.834 29.460 -0.175 0.000 1.131 237 W HN 0.306 nan 8.180 nan 0.000 0.530 238 N N 0.121 118.840 118.700 0.033 0.000 2.142 238 N HA -0.238 4.502 4.740 -0.000 0.000 0.186 238 N C 1.732 177.277 175.510 0.058 0.000 1.023 238 N CA 1.676 54.748 53.050 0.036 0.000 0.852 238 N CB -0.336 38.085 38.487 -0.110 0.000 0.998 238 N HN 0.010 nan 8.380 nan 0.000 0.424 239 Q N 0.792 120.508 119.800 -0.140 0.000 2.084 239 Q HA -0.070 4.270 4.340 -0.000 0.000 0.202 239 Q C 2.091 178.210 176.000 0.197 0.000 0.978 239 Q CA 1.430 57.237 55.803 0.006 0.000 0.844 239 Q CB -0.252 28.389 28.738 -0.163 0.000 0.898 239 Q HN 0.335 nan 8.270 nan 0.000 0.426 240 R N -0.963 119.564 120.500 0.044 0.000 2.083 240 R HA -0.217 4.122 4.340 -0.000 0.000 0.237 240 R C 2.376 178.824 176.300 0.247 0.000 1.137 240 R CA 1.739 57.859 56.100 0.033 0.000 0.951 240 R CB -0.529 29.630 30.300 -0.236 0.000 0.851 240 R HN 0.516 nan 8.270 nan 0.000 0.434 241 H N -0.356 118.916 119.070 0.336 0.000 2.421 241 H HA -0.175 4.381 4.556 -0.000 0.000 0.298 241 H C 1.812 177.378 175.328 0.396 0.000 1.087 241 H CA 1.793 58.153 56.048 0.519 0.000 1.330 241 H CB -0.196 29.880 29.762 0.523 0.000 1.388 241 H HN 0.260 nan 8.280 nan 0.000 0.526 242 F N 1.126 121.257 119.950 0.302 0.000 2.075 242 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 242 F C 2.365 178.296 175.800 0.219 0.000 1.113 242 F CA 1.511 59.667 58.000 0.259 0.000 1.218 242 F CB -0.855 38.291 39.000 0.244 0.000 0.984 242 F HN -0.050 nan 8.300 nan 0.000 0.472 243 V N 1.245 121.249 119.914 0.150 0.000 2.233 243 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 243 V C 2.534 178.509 176.094 -0.199 0.000 1.050 243 V CA 2.365 64.685 62.300 0.034 0.000 1.010 243 V CB -0.723 31.201 31.823 0.167 0.000 0.637 243 V HN 0.405 nan 8.190 nan 0.000 0.444 244 I N 1.108 121.574 120.570 -0.174 0.000 2.127 244 I HA -0.247 3.923 4.170 -0.000 0.000 0.241 244 I C 2.623 178.460 176.117 -0.466 0.000 1.075 244 I CA 2.048 63.129 61.300 -0.365 0.000 1.334 244 I CB -0.600 37.114 38.000 -0.476 0.000 1.040 244 I HN 0.502 nan 8.210 nan 0.000 0.405 245 S N 0.279 115.758 115.700 -0.368 0.000 2.507 245 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 245 S C 1.446 175.859 174.600 -0.312 0.000 0.988 245 S CA 0.861 58.901 58.200 -0.266 0.000 0.944 245 S CB -0.392 62.709 63.200 -0.166 0.000 0.762 245 S HN 0.441 nan 8.310 nan 0.000 0.526 246 N N 0.971 119.372 118.700 -0.499 0.000 2.236 246 N HA 0.117 4.857 4.740 -0.000 0.000 0.196 246 N C 1.127 176.077 175.510 -0.933 0.000 1.114 246 N CA 1.082 53.682 53.050 -0.750 0.000 0.859 246 N CB 0.888 38.677 38.487 -1.163 0.000 0.982 246 N HN 0.808 nan 8.380 nan 0.000 0.493 247 T N -2.675 111.463 114.554 -0.692 0.000 2.995 247 T HA -0.006 4.344 4.350 -0.000 0.000 0.170 247 T C 1.961 176.436 174.700 -0.375 0.000 0.844 247 T CA 0.934 62.688 62.100 -0.576 0.000 1.137 247 T CB -0.715 67.868 68.868 -0.474 0.000 2.193 247 T HN 0.002 nan 8.240 nan 0.000 0.384 248 T N -0.243 114.118 114.554 -0.321 0.000 2.821 248 T HA 0.386 4.736 4.350 -0.000 0.000 0.267 248 T C 1.516 176.065 174.700 -0.253 0.000 1.046 248 T CA 1.136 63.082 62.100 -0.256 0.000 1.139 248 T CB -1.421 67.305 68.868 -0.236 0.000 0.871 248 T HN 1.803 nan 8.240 nan 0.000 0.454 249 G N 0.156 108.755 108.800 -0.334 0.000 2.757 249 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.638 249 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.638 249 G C -0.264 174.447 174.900 -0.316 0.000 1.344 249 G CA -0.182 44.765 45.100 -0.255 0.000 0.855 249 G HN 0.372 nan 8.290 nan 0.000 0.537 250 Y N 0.471 120.722 120.300 -0.081 0.000 2.467 250 Y HA 0.278 4.828 4.550 -0.000 0.000 0.250 250 Y C 2.672 178.557 175.900 -0.025 0.000 1.155 250 Y CA 0.878 58.946 58.100 -0.053 0.000 1.249 250 Y CB 0.699 39.129 38.460 -0.050 0.000 1.146 250 Y HN 0.716 nan 8.280 nan 0.000 0.524 251 S N -1.335 114.420 115.700 0.092 0.000 2.481 251 S HA -0.127 4.343 4.470 -0.000 0.000 0.231 251 S C 0.520 175.145 174.600 0.041 0.000 0.996 251 S CA 0.349 58.588 58.200 0.065 0.000 0.942 251 S CB -0.380 62.842 63.200 0.036 0.000 0.768 251 S HN 0.404 nan 8.310 nan 0.000 0.520 252 D N 1.593 122.001 120.400 0.013 0.000 2.359 252 D HA 0.186 4.826 4.640 -0.000 0.000 0.250 252 D C 1.330 177.644 176.300 0.024 0.000 1.264 252 D CA -0.358 53.642 54.000 0.000 0.000 0.911 252 D CB 0.503 41.282 40.800 -0.037 0.000 1.056 252 D HN 0.044 nan 8.370 nan 0.000 0.499 253 R N 3.222 123.745 120.500 0.040 0.000 2.174 253 R HA -0.252 4.088 4.340 -0.000 0.000 0.253 253 R C 1.791 178.117 176.300 0.044 0.000 1.165 253 R CA 1.388 57.523 56.100 0.058 0.000 0.984 253 R CB -0.419 29.916 30.300 0.058 0.000 0.873 253 R HN 0.554 nan 8.270 nan 0.000 0.456 254 A N 0.574 123.407 122.820 0.022 0.000 1.930 254 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 254 A C 2.418 180.006 177.584 0.007 0.000 1.175 254 A CA 1.184 53.229 52.037 0.012 0.000 0.627 254 A CB -0.276 18.723 19.000 -0.002 0.000 0.815 254 A HN 0.110 nan 8.150 nan 0.000 0.443 255 V N -0.277 119.632 119.914 -0.007 0.000 2.323 255 V HA -0.189 3.930 4.120 -0.000 0.000 0.244 255 V C 2.452 178.568 176.094 0.036 0.000 1.041 255 V CA 1.739 64.022 62.300 -0.028 0.000 1.025 255 V CB -0.828 30.932 31.823 -0.105 0.000 0.656 255 V HN 0.559 nan 8.190 nan 0.000 0.451 256 L N 0.595 121.865 121.223 0.079 0.000 2.012 256 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 256 L C 2.460 179.376 176.870 0.075 0.000 1.073 256 L CA 2.425 57.341 54.840 0.128 0.000 0.748 256 L CB -0.749 41.373 42.059 0.106 0.000 0.891 256 L HN 0.486 nan 8.230 nan 0.000 0.431 257 E N -0.724 119.508 120.200 0.054 0.000 2.077 257 E HA -0.288 4.062 4.350 -0.000 0.000 0.193 257 E C 2.435 179.068 176.600 0.055 0.000 0.989 257 E CA 1.062 57.487 56.400 0.042 0.000 0.800 257 E CB -0.197 29.527 29.700 0.040 0.000 0.746 257 E HN 0.486 nan 8.360 nan 0.000 0.452 258 R N 0.312 120.845 120.500 0.056 0.000 2.083 258 R HA -0.167 4.173 4.340 -0.000 0.000 0.237 258 R C 2.063 178.439 176.300 0.127 0.000 1.137 258 R CA 1.658 57.796 56.100 0.064 0.000 0.951 258 R CB -0.032 30.280 30.300 0.021 0.000 0.851 258 R HN 0.145 nan 8.270 nan 0.000 0.434 259 E N 0.167 120.462 120.200 0.158 0.000 2.047 259 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 259 E C 2.127 178.904 176.600 0.295 0.000 0.987 259 E CA 1.145 57.722 56.400 0.296 0.000 0.799 259 E CB -0.341 29.592 29.700 0.388 0.000 0.752 259 E HN 0.190 nan 8.360 nan 0.000 0.449 260 V N 1.382 121.380 119.914 0.141 0.000 2.392 260 V HA -0.273 3.847 4.120 -0.000 0.000 0.249 260 V C 2.555 178.676 176.094 0.046 0.000 1.059 260 V CA 1.937 64.264 62.300 0.044 0.000 1.051 260 V CB -0.460 31.326 31.823 -0.061 0.000 0.658 260 V HN 0.202 nan 8.190 nan 0.000 0.455 261 Q N -0.680 119.164 119.800 0.073 0.000 2.046 261 Q HA -0.229 4.111 4.340 -0.000 0.000 0.200 261 Q C 2.083 178.142 176.000 0.098 0.000 0.975 261 Q CA 2.086 57.923 55.803 0.057 0.000 0.836 261 Q CB -0.594 28.182 28.738 0.063 0.000 0.896 261 Q HN 0.732 nan 8.270 nan 0.000 0.428 262 Y N 0.224 120.554 120.300 0.050 0.000 2.165 262 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 262 Y C 2.029 177.991 175.900 0.102 0.000 1.155 262 Y CA 2.216 60.355 58.100 0.065 0.000 1.164 262 Y CB -0.515 37.993 38.460 0.080 0.000 0.978 262 Y HN 0.139 nan 8.280 nan 0.000 0.513 263 T N 1.156 115.802 114.554 0.153 0.000 2.737 263 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 263 T C 2.046 176.643 174.700 -0.171 0.000 1.038 263 T CA 1.678 63.817 62.100 0.065 0.000 1.144 263 T CB -0.578 68.412 68.868 0.204 0.000 0.866 263 T HN 0.315 nan 8.240 nan 0.000 0.434 264 L N 0.949 122.069 121.223 -0.172 0.000 2.127 264 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 264 L C 2.857 179.621 176.870 -0.178 0.000 1.089 264 L CA 1.048 55.748 54.840 -0.233 0.000 0.757 264 L CB -0.526 41.425 42.059 -0.181 0.000 0.899 264 L HN 0.192 nan 8.230 nan 0.000 0.434 265 E N -0.304 119.808 120.200 -0.147 0.000 2.051 265 E HA -0.196 4.154 4.350 -0.000 0.000 0.192 265 E C 2.254 178.768 176.600 -0.144 0.000 0.991 265 E CA 1.182 57.506 56.400 -0.127 0.000 0.799 265 E CB -0.210 29.415 29.700 -0.125 0.000 0.748 265 E HN 0.404 nan 8.360 nan 0.000 0.449 266 M N 0.218 119.688 119.600 -0.216 0.000 2.175 266 M HA -0.036 4.444 4.480 -0.000 0.000 0.264 266 M C 2.470 178.709 176.300 -0.101 0.000 1.063 266 M CA 0.934 56.147 55.300 -0.145 0.000 1.119 266 M CB -0.836 31.719 32.600 -0.075 0.000 1.377 266 M HN 0.070 nan 8.290 nan 0.000 0.415 267 I N 0.629 121.083 120.570 -0.193 0.000 2.286 267 I HA -0.281 3.889 4.170 -0.000 0.000 0.248 267 I C 2.884 179.007 176.117 0.010 0.000 1.115 267 I CA 1.714 62.890 61.300 -0.206 0.000 1.392 267 I CB -0.714 36.976 38.000 -0.517 0.000 1.065 267 I HN 0.345 nan 8.210 nan 0.000 0.418 268 K N 0.721 121.135 120.400 0.024 0.000 2.147 268 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 268 K C 1.836 178.523 176.600 0.145 0.000 1.049 268 K CA 1.287 57.683 56.287 0.182 0.000 0.936 268 K CB -0.974 31.573 32.500 0.078 0.000 0.722 268 K HN 0.154 nan 8.250 nan 0.000 0.446 269 L N -0.425 120.831 121.223 0.054 0.000 2.109 269 L HA 0.073 4.413 4.340 -0.000 0.000 0.207 269 L C 0.537 177.432 176.870 0.041 0.000 1.086 269 L CA 1.079 55.942 54.840 0.038 0.000 0.760 269 L CB 0.493 42.559 42.059 0.013 0.000 0.910 269 L HN 0.163 nan 8.230 nan 0.000 0.437 270 V N 0.694 120.641 119.914 0.055 0.000 2.558 270 V HA 0.201 4.321 4.120 -0.000 0.000 0.261 270 V C -1.584 174.589 176.094 0.132 0.000 0.958 270 V CA -0.773 61.576 62.300 0.082 0.000 0.852 270 V CB 1.316 33.188 31.823 0.083 0.000 1.067 270 V HN 0.039 nan 8.190 nan 0.000 0.468 271 P HA -0.176 nan 4.420 nan 0.000 0.218 271 P C 0.524 178.097 177.300 0.454 0.000 1.146 271 P CA 1.227 64.515 63.100 0.314 0.000 0.813 271 P CB 0.287 32.130 31.700 0.239 0.000 0.778 272 H N 0.163 119.394 119.070 0.269 0.000 2.726 272 H HA 0.403 4.959 4.556 -0.000 0.000 0.244 272 H C -0.622 174.880 175.328 0.291 0.000 1.669 272 H CA -0.501 55.759 56.048 0.353 0.000 1.293 272 H CB -1.050 28.844 29.762 0.220 0.000 1.640 272 H HN -0.112 nan 8.280 nan 0.000 0.553 273 N N 2.196 120.956 118.700 0.100 0.000 2.607 273 N HA 0.022 4.761 4.740 -0.000 0.000 0.271 273 N C 0.599 175.873 175.510 -0.394 0.000 1.142 273 N CA -0.416 52.571 53.050 -0.105 0.000 0.810 273 N CB 0.881 39.339 38.487 -0.047 0.000 1.306 273 N HN 0.599 nan 8.380 nan 0.000 0.536 274 E N 1.318 121.066 120.200 -0.754 0.000 2.097 274 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 274 E C 0.733 177.058 176.600 -0.458 0.000 1.000 274 E CA 1.427 57.281 56.400 -0.910 0.000 0.804 274 E CB 0.282 29.601 29.700 -0.635 0.000 0.740 274 E HN 0.623 nan 8.360 nan 0.000 0.454 275 S N 0.332 115.787 115.700 -0.409 0.000 2.359 275 S HA -0.221 4.249 4.470 -0.000 0.000 0.224 275 S C 2.044 176.105 174.600 -0.899 0.000 1.035 275 S CA 1.195 59.091 58.200 -0.506 0.000 1.018 275 S CB -0.336 62.604 63.200 -0.434 0.000 0.876 275 S HN 0.490 nan 8.310 nan 0.000 0.448 276 A N 0.500 122.653 122.820 -1.112 0.000 1.877 276 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 276 A C 1.875 179.033 177.584 -0.710 0.000 1.186 276 A CA 1.431 52.651 52.037 -1.362 0.000 0.620 276 A CB -1.104 17.328 19.000 -0.947 0.000 0.822 276 A HN 0.673 nan 8.150 nan 0.000 0.443 277 W N 0.427 121.476 121.300 -0.418 0.000 2.363 277 W HA -0.120 4.540 4.660 -0.000 0.000 0.296 277 W C 2.129 178.581 176.519 -0.111 0.000 1.212 277 W CA 1.104 58.343 57.345 -0.177 0.000 1.260 277 W CB -0.279 29.094 29.460 -0.144 0.000 1.131 277 W HN 0.325 nan 8.180 nan 0.000 0.530 278 N N -0.789 117.908 118.700 -0.005 0.000 2.166 278 N HA -0.226 4.514 4.740 -0.000 0.000 0.186 278 N C 1.377 176.885 175.510 -0.004 0.000 1.019 278 N CA 1.406 54.447 53.050 -0.015 0.000 0.856 278 N CB -1.060 37.385 38.487 -0.069 0.000 0.993 278 N HN 0.228 nan 8.380 nan 0.000 0.426 279 Y N 1.418 121.614 120.300 -0.175 0.000 2.133 279 Y HA -0.109 4.441 4.550 -0.000 0.000 0.287 279 Y C 2.259 178.147 175.900 -0.019 0.000 1.134 279 Y CA 0.949 59.011 58.100 -0.063 0.000 1.133 279 Y CB -0.654 37.800 38.460 -0.010 0.000 0.987 279 Y HN -0.029 nan 8.280 nan 0.000 0.502 280 L N 1.256 122.465 121.223 -0.024 0.000 2.013 280 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 280 L C 2.429 179.341 176.870 0.070 0.000 1.073 280 L CA 2.391 57.219 54.840 -0.021 0.000 0.753 280 L CB -0.994 41.057 42.059 -0.013 0.000 0.890 280 L HN 0.284 nan 8.230 nan 0.000 0.432 281 K N -1.105 119.395 120.400 0.167 0.000 2.097 281 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 281 K C 1.990 178.515 176.600 -0.126 0.000 1.050 281 K CA 1.110 57.378 56.287 -0.032 0.000 0.938 281 K CB -0.522 31.860 32.500 -0.196 0.000 0.718 281 K HN 0.518 nan 8.250 nan 0.000 0.442 282 G N 2.193 110.904 108.800 -0.148 0.000 2.446 282 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 282 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 282 G C 1.454 176.197 174.900 -0.262 0.000 1.168 282 G CA 1.169 46.149 45.100 -0.199 0.000 0.771 282 G HN 0.530 nan 8.290 nan 0.000 0.551 283 I N -2.181 118.150 120.570 -0.399 0.000 3.291 283 I HA 0.281 4.451 4.170 -0.000 0.000 0.279 283 I C 1.819 177.756 176.117 -0.300 0.000 1.294 283 I CA 0.686 61.681 61.300 -0.508 0.000 1.428 283 I CB -0.026 37.484 38.000 -0.816 0.000 1.070 283 I HN 0.115 nan 8.210 nan 0.000 0.478 284 L N 0.559 121.668 121.223 -0.190 0.000 2.685 284 L HA 0.078 4.417 4.340 -0.000 0.000 0.235 284 L C 2.652 179.518 176.870 -0.006 0.000 1.070 284 L CA 0.356 55.138 54.840 -0.098 0.000 0.888 284 L CB -0.362 41.626 42.059 -0.119 0.000 1.203 284 L HN 0.262 nan 8.230 nan 0.000 0.499 285 Q N 0.587 120.352 119.800 -0.058 0.000 2.173 285 Q HA -0.276 4.064 4.340 -0.000 0.000 0.208 285 Q C 0.831 176.827 176.000 -0.007 0.000 0.989 285 Q CA 2.272 58.047 55.803 -0.047 0.000 0.872 285 Q CB -0.275 28.410 28.738 -0.088 0.000 0.909 285 Q HN 0.383 nan 8.270 nan 0.000 0.420 286 D N 0.250 120.646 120.400 -0.007 0.000 2.289 286 D HA -0.040 4.600 4.640 -0.000 0.000 0.207 286 D C 1.888 178.213 176.300 0.041 0.000 0.966 286 D CA 0.564 54.571 54.000 0.012 0.000 0.868 286 D CB 0.054 40.858 40.800 0.005 0.000 0.943 286 D HN 0.380 nan 8.370 nan 0.000 0.514 287 R N 0.341 120.888 120.500 0.078 0.000 2.153 287 R HA 0.198 4.538 4.340 -0.000 0.000 0.218 287 R C 0.967 177.332 176.300 0.108 0.000 1.072 287 R CA 0.754 56.926 56.100 0.121 0.000 0.990 287 R CB -0.089 30.357 30.300 0.243 0.000 0.889 287 R HN 0.064 nan 8.270 nan 0.000 0.452 288 G N 1.445 110.322 108.800 0.127 0.000 3.199 288 G HA2 -0.106 3.853 3.960 -0.000 0.000 0.680 288 G HA3 -0.106 3.853 3.960 -0.000 0.000 0.680 288 G C 0.295 175.295 174.900 0.167 0.000 1.197 288 G CA -0.615 44.538 45.100 0.089 0.000 1.143 288 G HN 0.099 nan 8.290 nan 0.000 0.492 289 L N 1.412 122.729 121.223 0.157 0.000 2.129 289 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 289 L C 3.065 180.063 176.870 0.213 0.000 1.087 289 L CA 2.233 57.212 54.840 0.231 0.000 0.757 289 L CB -0.430 41.692 42.059 0.106 0.000 0.896 289 L HN 0.846 nan 8.230 nan 0.000 0.434 290 S N -0.530 115.229 115.700 0.099 0.000 2.515 290 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 290 S C 1.880 176.478 174.600 -0.004 0.000 0.987 290 S CA 0.406 58.641 58.200 0.059 0.000 0.936 290 S CB -0.291 62.931 63.200 0.037 0.000 0.766 290 S HN 0.404 nan 8.310 nan 0.000 0.528 291 R N -0.299 120.138 120.500 -0.105 0.000 2.307 291 R HA 0.130 4.470 4.340 -0.000 0.000 0.199 291 R C -0.441 175.542 176.300 -0.528 0.000 1.000 291 R CA 0.488 56.383 56.100 -0.342 0.000 1.023 291 R CB -0.078 29.924 30.300 -0.497 0.000 0.908 291 R HN 0.518 nan 8.270 nan 0.000 0.473 292 Y N 0.704 121.025 120.300 0.035 0.000 2.902 292 Y HA 0.216 4.766 4.550 -0.000 0.000 0.353 292 Y C -1.479 174.436 175.900 0.026 0.000 1.116 292 Y CA -2.797 55.322 58.100 0.031 0.000 1.222 292 Y CB 0.683 39.167 38.460 0.040 0.000 1.302 292 Y HN -0.023 nan 8.280 nan 0.000 0.590 293 P HA -0.229 nan 4.420 nan 0.000 0.216 293 P C 0.713 178.054 177.300 0.068 0.000 1.154 293 P CA 1.655 64.794 63.100 0.064 0.000 0.865 293 P CB 0.623 32.343 31.700 0.033 0.000 0.789 294 N N -0.371 118.374 118.700 0.075 0.000 2.244 294 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 294 N C 1.819 177.351 175.510 0.037 0.000 1.016 294 N CA 0.487 53.567 53.050 0.051 0.000 0.866 294 N CB -1.172 37.345 38.487 0.049 0.000 0.980 294 N HN 0.108 nan 8.380 nan 0.000 0.430 295 L N 0.673 121.933 121.223 0.061 0.000 2.017 295 L HA -0.044 4.296 4.340 -0.000 0.000 0.208 295 L C 1.970 178.832 176.870 -0.015 0.000 1.073 295 L CA 1.209 56.053 54.840 0.007 0.000 0.745 295 L CB -0.925 41.153 42.059 0.031 0.000 0.894 295 L HN 0.098 nan 8.230 nan 0.000 0.432 296 L N 0.022 121.261 121.223 0.027 0.000 2.013 296 L HA -0.275 4.064 4.340 -0.000 0.000 0.212 296 L C 2.143 179.011 176.870 -0.003 0.000 1.073 296 L CA 2.209 57.051 54.840 0.004 0.000 0.753 296 L CB -1.225 40.851 42.059 0.029 0.000 0.890 296 L HN 0.486 nan 8.230 nan 0.000 0.432 297 N N -1.287 117.420 118.700 0.012 0.000 2.084 297 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 297 N C 1.756 177.260 175.510 -0.010 0.000 1.030 297 N CA 1.375 54.430 53.050 0.009 0.000 0.849 297 N CB -0.190 38.305 38.487 0.013 0.000 1.012 297 N HN 0.540 nan 8.380 nan 0.000 0.423 298 Q N 0.648 120.434 119.800 -0.023 0.000 2.135 298 Q HA -0.122 4.217 4.340 -0.000 0.000 0.204 298 Q C 2.151 178.119 176.000 -0.052 0.000 0.981 298 Q CA 0.984 56.761 55.803 -0.044 0.000 0.856 298 Q CB -0.081 28.622 28.738 -0.059 0.000 0.902 298 Q HN 0.462 nan 8.270 nan 0.000 0.425 299 L N 0.060 121.250 121.223 -0.056 0.000 2.072 299 L HA -0.172 4.168 4.340 -0.000 0.000 0.205 299 L C 2.287 179.149 176.870 -0.013 0.000 1.079 299 L CA 0.730 55.548 54.840 -0.038 0.000 0.752 299 L CB -0.362 41.651 42.059 -0.077 0.000 0.906 299 L HN 0.254 nan 8.230 nan 0.000 0.436 300 L N -0.339 120.876 121.223 -0.013 0.000 2.079 300 L HA -0.255 4.085 4.340 -0.000 0.000 0.210 300 L C 2.129 179.001 176.870 0.003 0.000 1.081 300 L CA 1.095 55.938 54.840 0.005 0.000 0.752 300 L CB -0.590 41.482 42.059 0.021 0.000 0.896 300 L HN 0.315 nan 8.230 nan 0.000 0.433 301 D N -0.122 120.273 120.400 -0.009 0.000 2.219 301 D HA -0.105 4.535 4.640 -0.000 0.000 0.205 301 D C 2.345 178.631 176.300 -0.023 0.000 0.970 301 D CA 0.997 54.987 54.000 -0.016 0.000 0.851 301 D CB 0.087 40.869 40.800 -0.030 0.000 0.943 301 D HN 0.330 nan 8.370 nan 0.000 0.488 302 L N 0.340 121.548 121.223 -0.024 0.000 2.179 302 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 302 L C 2.541 179.448 176.870 0.061 0.000 1.096 302 L CA 0.520 55.350 54.840 -0.018 0.000 0.779 302 L CB -0.272 41.793 42.059 0.010 0.000 0.922 302 L HN -0.018 nan 8.230 nan 0.000 0.443 303 Q N 0.221 120.047 119.800 0.043 0.000 2.082 303 Q HA -0.263 4.077 4.340 -0.000 0.000 0.211 303 Q C -0.313 175.716 176.000 0.047 0.000 1.002 303 Q CA 2.463 58.289 55.803 0.038 0.000 0.868 303 Q CB -0.941 27.805 28.738 0.014 0.000 0.931 303 Q HN 0.350 nan 8.270 nan 0.000 0.414 304 P HA -0.227 nan 4.420 nan 0.000 0.216 304 P C 1.350 178.690 177.300 0.067 0.000 1.167 304 P CA 2.532 65.658 63.100 0.044 0.000 0.914 304 P CB -0.072 31.651 31.700 0.038 0.000 0.793 305 S N -2.979 112.795 115.700 0.123 0.000 2.527 305 S HA -0.013 4.457 4.470 -0.000 0.000 0.225 305 S C 1.494 176.198 174.600 0.173 0.000 1.046 305 S CA 0.110 58.402 58.200 0.153 0.000 0.929 305 S CB -1.446 61.886 63.200 0.220 0.000 0.851 305 S HN 0.102 nan 8.310 nan 0.000 0.565 306 H N 2.336 121.436 119.070 0.050 0.000 2.689 306 H HA 0.494 5.050 4.556 -0.000 0.000 0.290 306 H C 0.620 176.006 175.328 0.097 0.000 1.089 306 H CA -0.025 56.073 56.048 0.084 0.000 1.194 306 H CB -0.913 28.911 29.762 0.102 0.000 1.289 306 H HN 0.338 nan 8.280 nan 0.000 0.616 307 S N 0.759 116.542 115.700 0.139 0.000 2.584 307 S HA 0.400 4.870 4.470 -0.000 0.000 0.270 307 S C 0.318 174.944 174.600 0.043 0.000 1.346 307 S CA 0.124 58.360 58.200 0.061 0.000 1.018 307 S CB 0.315 63.522 63.200 0.012 0.000 0.899 307 S HN 0.612 nan 8.310 nan 0.000 0.542 308 S N 2.122 117.794 115.700 -0.046 0.000 2.611 308 S HA 0.429 4.899 4.470 -0.000 0.000 0.270 308 S C -2.691 171.739 174.600 -0.282 0.000 1.131 308 S CA -0.875 57.273 58.200 -0.087 0.000 0.826 308 S CB 1.219 64.435 63.200 0.027 0.000 1.095 308 S HN 0.451 nan 8.310 nan 0.000 0.461 309 P HA -0.092 nan 4.420 nan 0.000 0.218 309 P C 1.069 178.069 177.300 -0.500 0.000 1.149 309 P CA 1.267 64.099 63.100 -0.448 0.000 0.817 309 P CB -0.304 31.137 31.700 -0.431 0.000 0.785 310 Y N -0.103 119.934 120.300 -0.439 0.000 2.181 310 Y HA -0.137 4.413 4.550 -0.000 0.000 0.288 310 Y C 2.853 178.148 175.900 -1.008 0.000 1.146 310 Y CA 0.360 58.035 58.100 -0.708 0.000 1.164 310 Y CB -1.043 36.777 38.460 -1.067 0.000 0.982 310 Y HN -0.131 nan 8.280 nan 0.000 0.515 311 L N -0.141 120.465 121.223 -1.028 0.000 2.027 311 L HA -0.211 4.129 4.340 -0.000 0.000 0.206 311 L C 2.118 178.776 176.870 -0.354 0.000 1.074 311 L CA 1.156 55.469 54.840 -0.878 0.000 0.745 311 L CB -0.344 41.436 42.059 -0.465 0.000 0.898 311 L HN 0.198 nan 8.230 nan 0.000 0.433 312 I N 0.686 121.073 120.570 -0.304 0.000 2.208 312 I HA -0.279 3.891 4.170 -0.000 0.000 0.245 312 I C 2.875 178.847 176.117 -0.242 0.000 1.097 312 I CA 1.576 62.731 61.300 -0.241 0.000 1.363 312 I CB -1.928 35.899 38.000 -0.288 0.000 1.051 312 I HN 0.345 nan 8.210 nan 0.000 0.413 313 A N 0.440 123.101 122.820 -0.264 0.000 1.902 313 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 313 A C 2.352 179.907 177.584 -0.049 0.000 1.181 313 A CA 1.169 53.102 52.037 -0.174 0.000 0.623 313 A CB -1.062 17.932 19.000 -0.010 0.000 0.818 313 A HN 0.357 nan 8.150 nan 0.000 0.443 314 F N 0.475 120.328 119.950 -0.162 0.000 2.095 314 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 314 F C 2.059 177.784 175.800 -0.125 0.000 1.104 314 F CA 1.789 59.745 58.000 -0.074 0.000 1.232 314 F CB -0.155 38.842 39.000 -0.005 0.000 0.987 314 F HN 0.151 nan 8.300 nan 0.000 0.475 315 L N -0.649 120.624 121.223 0.084 0.000 1.990 315 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 315 L C 2.336 179.036 176.870 -0.284 0.000 1.072 315 L CA 1.322 56.052 54.840 -0.183 0.000 0.755 315 L CB -1.064 40.877 42.059 -0.196 0.000 0.889 315 L HN 0.010 nan 8.230 nan 0.000 0.432 316 V N -0.188 119.665 119.914 -0.101 0.000 2.324 316 V HA -0.342 3.778 4.120 -0.000 0.000 0.250 316 V C 2.159 178.254 176.094 0.001 0.000 1.060 316 V CA 2.079 64.384 62.300 0.009 0.000 1.042 316 V CB -0.609 31.198 31.823 -0.027 0.000 0.650 316 V HN 0.476 nan 8.190 nan 0.000 0.450 317 D N -0.261 120.109 120.400 -0.050 0.000 2.144 317 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 317 D C 2.096 178.352 176.300 -0.073 0.000 0.984 317 D CA 1.286 55.242 54.000 -0.074 0.000 0.834 317 D CB -0.074 40.617 40.800 -0.183 0.000 0.955 317 D HN 0.424 nan 8.370 nan 0.000 0.465 318 I N 0.043 120.557 120.570 -0.094 0.000 2.163 318 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 318 I C 2.292 178.399 176.117 -0.015 0.000 1.081 318 I CA 0.985 62.251 61.300 -0.057 0.000 1.353 318 I CB -0.440 37.504 38.000 -0.093 0.000 1.054 318 I HN 0.033 nan 8.210 nan 0.000 0.407 319 Y N 0.779 121.084 120.300 0.009 0.000 2.151 319 Y HA -0.332 4.218 4.550 -0.000 0.000 0.284 319 Y C 2.735 178.591 175.900 -0.073 0.000 1.166 319 Y CA 1.357 59.438 58.100 -0.031 0.000 1.163 319 Y CB -0.233 38.201 38.460 -0.043 0.000 0.974 319 Y HN 0.268 nan 8.280 nan 0.000 0.511 320 E N 0.486 120.735 120.200 0.083 0.000 2.106 320 E HA -0.253 4.097 4.350 -0.000 0.000 0.192 320 E C 1.541 178.134 176.600 -0.011 0.000 0.984 320 E CA 1.349 57.743 56.400 -0.010 0.000 0.806 320 E CB -0.100 29.606 29.700 0.010 0.000 0.750 320 E HN 0.404 nan 8.360 nan 0.000 0.458 321 D N -0.348 120.061 120.400 0.015 0.000 2.178 321 D HA -0.140 4.500 4.640 -0.000 0.000 0.202 321 D C 1.990 178.303 176.300 0.023 0.000 0.974 321 D CA 1.105 55.117 54.000 0.021 0.000 0.841 321 D CB 0.097 40.912 40.800 0.025 0.000 0.953 321 D HN 0.201 nan 8.370 nan 0.000 0.478 322 M N -0.498 119.121 119.600 0.032 0.000 2.067 322 M HA -0.111 4.369 4.480 -0.000 0.000 0.260 322 M C 2.258 178.554 176.300 -0.008 0.000 1.069 322 M CA 1.085 56.404 55.300 0.031 0.000 1.117 322 M CB -0.316 32.329 32.600 0.075 0.000 1.334 322 M HN 0.096 nan 8.290 nan 0.000 0.407 323 L N -0.360 120.816 121.223 -0.079 0.000 2.081 323 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 323 L C 2.274 179.140 176.870 -0.007 0.000 1.080 323 L CA 1.207 55.938 54.840 -0.182 0.000 0.754 323 L CB -0.745 40.906 42.059 -0.681 0.000 0.893 323 L HN 0.302 nan 8.230 nan 0.000 0.433 324 E N 0.240 120.463 120.200 0.037 0.000 2.268 324 E HA -0.099 4.251 4.350 -0.000 0.000 0.195 324 E C 0.736 177.379 176.600 0.071 0.000 0.995 324 E CA 0.618 57.088 56.400 0.117 0.000 0.836 324 E CB 0.146 29.897 29.700 0.086 0.000 0.763 324 E HN 0.344 nan 8.360 nan 0.000 0.491 325 N N 0.783 119.509 118.700 0.042 0.000 2.671 325 N HA 0.044 4.783 4.740 -0.000 0.000 0.303 325 N C -0.730 174.796 175.510 0.025 0.000 1.351 325 N CA 0.693 53.761 53.050 0.029 0.000 0.991 325 N CB 0.627 39.124 38.487 0.017 0.000 1.307 325 N HN 0.187 nan 8.380 nan 0.000 0.512 326 Q N -0.487 119.335 119.800 0.036 0.000 2.398 326 Q HA -0.212 4.128 4.340 -0.000 0.000 0.367 326 Q C 0.841 176.851 176.000 0.017 0.000 1.337 326 Q CA 1.113 56.934 55.803 0.030 0.000 1.130 326 Q CB -2.934 25.817 28.738 0.023 0.000 1.320 326 Q HN 0.717 nan 8.270 nan 0.000 0.352 327 C N -1.407 117.901 119.300 0.013 0.000 2.553 327 C HA 0.862 5.322 4.460 -0.000 0.000 0.345 327 C C 0.811 175.803 174.990 0.002 0.000 1.369 327 C CA -0.127 58.895 59.018 0.007 0.000 2.447 327 C CB 0.765 28.510 27.740 0.008 0.000 2.358 327 C HN 1.364 nan 8.230 nan 0.000 0.676 328 D N -1.019 119.381 120.400 0.001 0.000 2.256 328 D HA 0.492 5.132 4.640 -0.000 0.000 0.250 328 D C 0.662 176.955 176.300 -0.011 0.000 1.093 328 D CA 0.614 54.612 54.000 -0.003 0.000 0.882 328 D CB -0.011 40.788 40.800 -0.002 0.000 1.185 328 D HN 2.403 nan 8.370 nan 0.000 0.437 329 N N 0.461 119.152 118.700 -0.015 0.000 2.815 329 N HA -0.216 4.524 4.740 -0.000 0.000 0.248 329 N C 1.253 176.740 175.510 -0.037 0.000 1.110 329 N CA 1.530 54.564 53.050 -0.026 0.000 0.699 329 N CB -2.409 36.060 38.487 -0.030 0.000 1.040 329 N HN 0.884 nan 8.380 nan 0.000 0.555 330 K N -0.598 119.786 120.400 -0.026 0.000 2.032 330 K HA -0.290 4.030 4.320 -0.000 0.000 0.218 330 K C 2.530 179.102 176.600 -0.047 0.000 1.054 330 K CA 3.246 59.514 56.287 -0.031 0.000 0.941 330 K CB -0.369 32.131 32.500 -0.001 0.000 0.720 330 K HN 1.028 nan 8.250 nan 0.000 0.449 331 E N 0.913 121.094 120.200 -0.032 0.000 2.160 331 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 331 E C 1.553 178.115 176.600 -0.064 0.000 0.991 331 E CA 1.991 58.369 56.400 -0.037 0.000 0.810 331 E CB -0.886 28.800 29.700 -0.024 0.000 0.742 331 E HN 0.699 nan 8.360 nan 0.000 0.466 332 D N -0.761 119.595 120.400 -0.073 0.000 2.162 332 D HA -0.067 4.573 4.640 -0.000 0.000 0.203 332 D C 1.800 178.003 176.300 -0.161 0.000 0.967 332 D CA 0.784 54.726 54.000 -0.098 0.000 0.840 332 D CB 0.016 40.767 40.800 -0.081 0.000 0.972 332 D HN 0.331 nan 8.370 nan 0.000 0.482 333 I N 0.639 121.105 120.570 -0.172 0.000 2.163 333 I HA -0.156 4.014 4.170 -0.000 0.000 0.240 333 I C 2.372 178.315 176.117 -0.289 0.000 1.081 333 I CA 0.637 61.770 61.300 -0.279 0.000 1.353 333 I CB -1.190 36.704 38.000 -0.177 0.000 1.054 333 I HN 0.221 nan 8.210 nan 0.000 0.407 334 L N 1.628 122.743 121.223 -0.180 0.000 2.137 334 L HA -0.235 4.105 4.340 -0.000 0.000 0.213 334 L C 2.058 178.849 176.870 -0.131 0.000 1.085 334 L CA 1.901 56.657 54.840 -0.140 0.000 0.760 334 L CB -0.820 41.193 42.059 -0.078 0.000 0.893 334 L HN 0.268 nan 8.230 nan 0.000 0.434 335 N N -0.423 118.194 118.700 -0.139 0.000 2.300 335 N HA -0.123 4.617 4.740 -0.000 0.000 0.179 335 N C 1.709 177.126 175.510 -0.156 0.000 1.016 335 N CA 1.052 54.031 53.050 -0.119 0.000 0.876 335 N CB -0.112 38.317 38.487 -0.097 0.000 0.979 335 N HN 0.486 nan 8.380 nan 0.000 0.432 336 K N 1.062 121.302 120.400 -0.267 0.000 2.097 336 K HA 0.005 4.325 4.320 -0.000 0.000 0.206 336 K C 2.059 178.525 176.600 -0.225 0.000 1.049 336 K CA 1.035 57.116 56.287 -0.344 0.000 0.933 336 K CB -0.051 31.988 32.500 -0.768 0.000 0.717 336 K HN 0.088 nan 8.250 nan 0.000 0.442 337 A N 1.876 124.570 122.820 -0.210 0.000 1.835 337 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 337 A C 2.185 179.757 177.584 -0.020 0.000 1.199 337 A CA 1.265 53.305 52.037 0.006 0.000 0.615 337 A CB -0.883 18.120 19.000 0.006 0.000 0.838 337 A HN 0.153 nan 8.150 nan 0.000 0.444 338 L N -0.593 120.602 121.223 -0.047 0.000 2.051 338 L HA -0.271 4.069 4.340 -0.000 0.000 0.214 338 L C 3.137 179.981 176.870 -0.043 0.000 1.076 338 L CA 2.032 56.850 54.840 -0.037 0.000 0.758 338 L CB -1.195 40.840 42.059 -0.039 0.000 0.890 338 L HN 0.660 nan 8.230 nan 0.000 0.433 339 E N 0.696 120.863 120.200 -0.054 0.000 2.085 339 E HA -0.206 4.143 4.350 -0.000 0.000 0.194 339 E C 2.056 178.622 176.600 -0.057 0.000 0.994 339 E CA 1.722 58.091 56.400 -0.051 0.000 0.801 339 E CB -0.844 28.823 29.700 -0.055 0.000 0.743 339 E HN 0.543 nan 8.360 nan 0.000 0.453 340 L N -0.392 120.798 121.223 -0.055 0.000 2.072 340 L HA -0.128 4.212 4.340 -0.000 0.000 0.205 340 L C 2.898 179.656 176.870 -0.185 0.000 1.079 340 L CA 1.115 55.897 54.840 -0.097 0.000 0.752 340 L CB -0.394 41.634 42.059 -0.051 0.000 0.906 340 L HN 0.451 nan 8.230 nan 0.000 0.436 341 C N -0.062 119.150 119.300 -0.146 0.000 2.401 341 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 341 C C 2.792 177.721 174.990 -0.103 0.000 1.233 341 C CA 1.126 60.054 59.018 -0.149 0.000 1.753 341 C CB -0.619 27.122 27.740 0.002 0.000 2.029 341 C HN 0.507 nan 8.230 nan 0.000 0.478 342 E N 0.854 121.018 120.200 -0.059 0.000 2.150 342 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 342 E C 1.824 178.389 176.600 -0.058 0.000 0.985 342 E CA 1.099 57.480 56.400 -0.031 0.000 0.814 342 E CB -0.366 29.320 29.700 -0.022 0.000 0.752 342 E HN 0.624 nan 8.360 nan 0.000 0.466 343 I N -0.084 120.427 120.570 -0.099 0.000 2.315 343 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 343 I C 2.191 178.220 176.117 -0.146 0.000 1.117 343 I CA 0.669 61.906 61.300 -0.106 0.000 1.404 343 I CB -0.220 37.712 38.000 -0.114 0.000 1.071 343 I HN 0.140 nan 8.210 nan 0.000 0.419 344 L N 0.592 121.658 121.223 -0.262 0.000 1.994 344 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 344 L C 2.902 179.705 176.870 -0.111 0.000 1.071 344 L CA 1.547 56.160 54.840 -0.378 0.000 0.745 344 L CB -0.669 40.750 42.059 -1.066 0.000 0.892 344 L HN 0.224 nan 8.230 nan 0.000 0.431 345 A N -0.230 122.594 122.820 0.006 0.000 1.908 345 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 345 A C 2.474 180.106 177.584 0.081 0.000 1.181 345 A CA 2.124 54.255 52.037 0.157 0.000 0.627 345 A CB -0.449 18.654 19.000 0.171 0.000 0.818 345 A HN 0.255 nan 8.150 nan 0.000 0.445 346 K N -0.896 119.520 120.400 0.027 0.000 2.167 346 K HA -0.001 4.319 4.320 -0.000 0.000 0.203 346 K C 1.547 178.149 176.600 0.003 0.000 1.052 346 K CA 1.561 57.857 56.287 0.014 0.000 0.956 346 K CB -0.229 32.271 32.500 -0.000 0.000 0.735 346 K HN 0.993 nan 8.250 nan 0.000 0.451 347 E N -2.353 117.838 120.200 -0.014 0.000 2.641 347 E HA 0.191 4.541 4.350 -0.000 0.000 0.201 347 E C 1.496 178.075 176.600 -0.034 0.000 0.921 347 E CA -0.317 56.071 56.400 -0.020 0.000 1.551 347 E CB 0.204 29.888 29.700 -0.027 0.000 1.640 347 E HN -0.038 nan 8.360 nan 0.000 0.906 348 K N 0.585 120.948 120.400 -0.060 0.000 2.128 348 K HA 0.052 4.372 4.320 -0.000 0.000 0.202 348 K C 0.163 176.727 176.600 -0.060 0.000 1.050 348 K CA 1.086 57.321 56.287 -0.086 0.000 0.966 348 K CB 0.312 32.722 32.500 -0.150 0.000 0.759 348 K HN -0.000 nan 8.250 nan 0.000 0.454 349 D N 0.714 121.108 120.400 -0.010 0.000 2.945 349 D HA 0.025 4.665 4.640 -0.000 0.000 0.369 349 D C 0.824 177.234 176.300 0.184 0.000 1.294 349 D CA 0.009 54.071 54.000 0.103 0.000 0.778 349 D CB 0.358 41.298 40.800 0.233 0.000 1.188 349 D HN 0.087 nan 8.370 nan 0.000 0.479 350 T N -1.445 113.171 114.554 0.104 0.000 2.721 350 T HA -0.260 4.090 4.350 -0.000 0.000 0.268 350 T C 2.072 176.838 174.700 0.110 0.000 1.038 350 T CA 0.832 62.995 62.100 0.103 0.000 1.145 350 T CB -0.395 68.506 68.868 0.055 0.000 0.858 350 T HN 0.422 nan 8.240 nan 0.000 0.459 351 I N 0.388 121.012 120.570 0.091 0.000 2.530 351 I HA -0.078 4.092 4.170 -0.000 0.000 0.257 351 I C 2.317 178.476 176.117 0.069 0.000 1.179 351 I CA 1.160 62.500 61.300 0.066 0.000 1.440 351 I CB -0.047 37.981 38.000 0.047 0.000 1.087 351 I HN 0.156 nan 8.210 nan 0.000 0.440 352 R N 0.101 120.676 120.500 0.126 0.000 2.507 352 R HA 0.039 4.379 4.340 -0.000 0.000 0.298 352 R C 1.778 178.179 176.300 0.168 0.000 0.999 352 R CA -0.155 55.995 56.100 0.084 0.000 1.082 352 R CB 0.174 30.467 30.300 -0.011 0.000 1.246 352 R HN 0.238 nan 8.270 nan 0.000 0.553 353 K N 1.805 122.324 120.400 0.197 0.000 2.049 353 K HA -0.283 4.037 4.320 -0.000 0.000 0.219 353 K C 0.970 177.668 176.600 0.164 0.000 1.056 353 K CA 2.180 58.586 56.287 0.199 0.000 0.946 353 K CB 0.085 32.658 32.500 0.122 0.000 0.723 353 K HN 0.250 nan 8.250 nan 0.000 0.453 354 E N -0.940 119.324 120.200 0.107 0.000 2.153 354 E HA -0.219 4.131 4.350 -0.000 0.000 0.194 354 E C 1.949 178.613 176.600 0.107 0.000 0.988 354 E CA 1.188 57.640 56.400 0.088 0.000 0.811 354 E CB -0.232 29.495 29.700 0.045 0.000 0.746 354 E HN 0.462 nan 8.360 nan 0.000 0.466 355 Y N 0.039 120.307 120.300 -0.053 0.000 2.163 355 Y HA -0.203 4.347 4.550 -0.000 0.000 0.288 355 Y C 1.667 177.538 175.900 -0.048 0.000 1.136 355 Y CA 1.437 59.465 58.100 -0.121 0.000 1.147 355 Y CB -0.539 37.692 38.460 -0.381 0.000 0.987 355 Y HN 0.032 nan 8.280 nan 0.000 0.509 356 W N 0.593 121.865 121.300 -0.046 0.000 2.358 356 W HA -0.150 4.510 4.660 -0.000 0.000 0.303 356 W C 2.569 179.013 176.519 -0.124 0.000 1.208 356 W CA 1.257 58.515 57.345 -0.145 0.000 1.274 356 W CB -0.255 29.199 29.460 -0.011 0.000 1.138 356 W HN -0.116 nan 8.180 nan 0.000 0.515 357 R N -0.854 119.751 120.500 0.176 0.000 2.115 357 R HA -0.199 4.141 4.340 -0.000 0.000 0.230 357 R C 2.079 178.417 176.300 0.063 0.000 1.111 357 R CA 1.642 57.804 56.100 0.104 0.000 0.976 357 R CB -0.816 29.544 30.300 0.099 0.000 0.870 357 R HN 0.304 nan 8.270 nan 0.000 0.445 358 Y N 1.085 121.333 120.300 -0.086 0.000 2.242 358 Y HA -0.160 4.390 4.550 -0.000 0.000 0.291 358 Y C 1.827 177.639 175.900 -0.148 0.000 1.137 358 Y CA 1.134 59.165 58.100 -0.116 0.000 1.181 358 Y CB -0.045 38.329 38.460 -0.143 0.000 0.989 358 Y HN -0.118 nan 8.280 nan 0.000 0.527 359 I N 0.658 120.961 120.570 -0.446 0.000 2.252 359 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 359 I C 2.679 178.664 176.117 -0.221 0.000 1.102 359 I CA 1.467 62.494 61.300 -0.454 0.000 1.385 359 I CB -1.955 35.884 38.000 -0.269 0.000 1.064 359 I HN 0.423 nan 8.210 nan 0.000 0.414 360 G N 1.055 109.801 108.800 -0.090 0.000 2.491 360 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.218 360 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.218 360 G C 1.846 176.706 174.900 -0.066 0.000 1.180 360 G CA 0.499 45.574 45.100 -0.042 0.000 0.774 360 G HN 0.307 nan 8.290 nan 0.000 0.562 361 R N 0.408 120.862 120.500 -0.078 0.000 2.103 361 R HA -0.092 4.248 4.340 -0.000 0.000 0.242 361 R C 2.994 179.234 176.300 -0.100 0.000 1.142 361 R CA 1.557 57.618 56.100 -0.066 0.000 0.960 361 R CB -0.522 29.755 30.300 -0.038 0.000 0.858 361 R HN 0.355 nan 8.270 nan 0.000 0.439 362 S N 1.307 116.885 115.700 -0.203 0.000 2.370 362 S HA -0.108 4.362 4.470 -0.000 0.000 0.226 362 S C 2.041 176.592 174.600 -0.081 0.000 1.033 362 S CA 1.088 59.165 58.200 -0.204 0.000 1.011 362 S CB -0.207 62.768 63.200 -0.376 0.000 0.852 362 S HN 0.222 nan 8.310 nan 0.000 0.457 363 L N 1.207 122.407 121.223 -0.038 0.000 2.027 363 L HA -0.154 4.186 4.340 -0.000 0.000 0.206 363 L C 3.057 179.994 176.870 0.112 0.000 1.074 363 L CA 1.156 56.048 54.840 0.087 0.000 0.745 363 L CB -0.937 41.146 42.059 0.040 0.000 0.898 363 L HN 0.265 nan 8.230 nan 0.000 0.433 364 Q N -0.122 119.697 119.800 0.031 0.000 2.077 364 Q HA -0.210 4.130 4.340 -0.000 0.000 0.206 364 Q C 2.455 178.461 176.000 0.010 0.000 0.989 364 Q CA 1.780 57.596 55.803 0.023 0.000 0.853 364 Q CB -0.768 27.969 28.738 -0.002 0.000 0.907 364 Q HN 0.838 nan 8.270 nan 0.000 0.418 365 S N -0.611 115.079 115.700 -0.017 0.000 2.603 365 S HA 0.003 4.473 4.470 -0.000 0.000 0.229 365 S C 1.549 176.103 174.600 -0.075 0.000 0.972 365 S CA 1.247 59.425 58.200 -0.038 0.000 0.935 365 S CB -0.006 63.170 63.200 -0.039 0.000 0.769 365 S HN 0.318 nan 8.310 nan 0.000 0.536 366 K N 0.871 121.210 120.400 -0.102 0.000 2.370 366 K HA 0.216 4.536 4.320 -0.000 0.000 0.194 366 K C -0.579 175.694 176.600 -0.545 0.000 1.070 366 K CA 0.367 56.469 56.287 -0.307 0.000 0.998 366 K CB 0.291 32.584 32.500 -0.344 0.000 0.911 366 K HN 0.544 nan 8.250 nan 0.000 0.533 367 H N -0.710 118.345 119.070 -0.025 0.000 2.488 367 H HA 0.519 5.075 4.556 -0.000 0.000 0.237 367 H C -1.220 174.094 175.328 -0.023 0.000 1.395 367 H CA -0.499 55.536 56.048 -0.021 0.000 1.491 367 H CB 1.209 30.959 29.762 -0.020 0.000 1.567 367 H HN -0.064 nan 8.280 nan 0.000 0.508 368 S N 0.000 115.726 115.700 0.043 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.214 58.200 0.023 0.000 1.107 368 S CB 0.000 63.207 63.200 0.011 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517