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 1jcr_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHSRESDIP ASV 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 0.000 175.807 175.800 0.012 0.000 0.967 55 F CA 0.000 58.006 58.000 0.010 0.000 1.383 55 F CB 0.000 39.004 39.000 0.006 0.000 1.145 56 L N 2.062 123.417 121.223 0.221 0.000 2.272 56 L HA 0.451 4.791 4.340 0.000 0.000 0.284 56 L C 0.216 177.196 176.870 0.183 0.000 1.045 56 L CA -0.197 54.725 54.840 0.136 0.000 0.842 56 L CB 0.899 42.994 42.059 0.060 0.000 1.224 56 L HN 0.162 nan 8.230 nan 0.000 0.430 57 S N 3.788 119.572 115.700 0.140 0.000 2.563 57 S HA 0.013 4.483 4.470 0.000 0.000 0.284 57 S C 1.373 176.039 174.600 0.110 0.000 1.331 57 S CA -0.317 57.947 58.200 0.106 0.000 1.047 57 S CB 0.341 63.575 63.200 0.057 0.000 0.859 57 S HN 0.752 nan 8.310 nan 0.000 0.514 58 L N 2.744 123.938 121.223 -0.049 0.000 2.191 58 L HA -0.035 4.305 4.340 0.000 0.000 0.212 58 L C 0.779 177.417 176.870 -0.387 0.000 1.103 58 L CA 1.935 56.541 54.840 -0.389 0.000 0.769 58 L CB -0.730 41.170 42.059 -0.265 0.000 0.908 58 L HN 0.724 nan 8.230 nan 0.000 0.438 59 D N -0.664 119.650 120.400 -0.143 0.000 2.395 59 D HA 0.020 4.660 4.640 0.000 0.000 0.213 59 D C 0.800 177.091 176.300 -0.015 0.000 1.110 59 D CA 0.073 54.022 54.000 -0.086 0.000 0.835 59 D CB 0.598 41.368 40.800 -0.051 0.000 0.965 59 D HN 0.112 nan 8.370 nan 0.000 0.505 60 S N 2.268 117.987 115.700 0.032 0.000 2.549 60 S HA 0.054 4.524 4.470 0.000 0.000 0.286 60 S C -1.057 173.592 174.600 0.082 0.000 1.314 60 S CA -1.004 57.236 58.200 0.066 0.000 1.062 60 S CB 1.284 64.545 63.200 0.102 0.000 0.865 60 S HN -0.036 nan 8.310 nan 0.000 0.498 61 P HA -0.057 nan 4.420 nan 0.000 0.222 61 P C 0.899 178.235 177.300 0.060 0.000 1.147 61 P CA 1.151 64.281 63.100 0.049 0.000 0.790 61 P CB -0.412 31.305 31.700 0.027 0.000 0.780 62 T N -5.531 109.057 114.554 0.057 0.000 3.163 62 T HA 0.058 4.408 4.350 0.000 0.000 0.252 62 T C 0.420 175.142 174.700 0.038 0.000 1.056 62 T CA -0.730 61.390 62.100 0.033 0.000 0.947 62 T CB -1.195 67.674 68.868 0.002 0.000 1.016 62 T HN -0.045 nan 8.240 nan 0.000 0.554 63 Y N 2.120 122.403 120.300 -0.029 0.000 2.712 63 Y HA 0.385 4.935 4.550 0.000 0.000 0.333 63 Y C -0.476 175.393 175.900 -0.051 0.000 1.225 63 Y CA -0.305 57.769 58.100 -0.042 0.000 1.499 63 Y CB 0.422 38.866 38.460 -0.026 0.000 1.288 63 Y HN 0.037 nan 8.280 nan 0.000 0.575 64 V N 7.643 127.095 119.914 -0.771 0.000 2.680 64 V HA 0.276 4.396 4.120 0.000 0.000 0.309 64 V C -0.167 175.465 176.094 -0.770 0.000 1.052 64 V CA -1.312 60.663 62.300 -0.542 0.000 0.908 64 V CB 1.752 33.361 31.823 -0.356 0.000 1.001 64 V HN 0.700 nan 8.190 nan 0.000 0.431 65 L N 2.916 123.939 121.223 -0.333 0.000 2.483 65 L HA 0.103 4.443 4.340 0.000 0.000 0.275 65 L C 1.090 177.769 176.870 -0.318 0.000 1.220 65 L CA 0.113 54.846 54.840 -0.178 0.000 0.833 65 L CB 0.037 42.102 42.059 0.010 0.000 1.102 65 L HN 0.671 nan 8.230 nan 0.000 0.490 66 Y N 1.279 121.318 120.300 -0.435 0.000 2.256 66 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 66 Y C 2.460 177.971 175.900 -0.648 0.000 1.155 66 Y CA 1.602 59.233 58.100 -0.783 0.000 1.203 66 Y CB -0.350 37.257 38.460 -1.422 0.000 0.980 66 Y HN 0.543 nan 8.280 nan 0.000 0.530 67 R N -0.237 120.177 120.500 -0.143 0.000 2.328 67 R HA -0.084 4.256 4.340 0.000 0.000 0.207 67 R C -0.012 176.306 176.300 0.029 0.000 1.056 67 R CA 1.624 57.783 56.100 0.098 0.000 1.016 67 R CB -0.237 30.199 30.300 0.227 0.000 0.872 67 R HN 0.173 nan 8.270 nan 0.000 0.471 68 D N 0.664 121.027 120.400 -0.062 0.000 2.440 68 D HA 0.116 4.756 4.640 0.000 0.000 0.216 68 D C -0.354 175.896 176.300 -0.082 0.000 1.150 68 D CA -0.008 53.960 54.000 -0.054 0.000 0.832 68 D CB 0.451 41.211 40.800 -0.066 0.000 0.992 68 D HN 0.190 nan 8.370 nan 0.000 0.502 69 R N 0.485 120.928 120.500 -0.094 0.000 2.255 69 R HA 0.563 4.903 4.340 0.000 0.000 0.326 69 R C 0.938 177.268 176.300 0.050 0.000 0.986 69 R CA -0.356 55.712 56.100 -0.053 0.000 0.847 69 R CB 1.758 32.009 30.300 -0.083 0.000 1.111 69 R HN -0.123 nan 8.270 nan 0.000 0.452 70 A N 3.497 126.330 122.820 0.022 0.000 1.883 70 A HA -0.211 4.109 4.320 0.000 0.000 0.217 70 A C 1.766 179.365 177.584 0.025 0.000 1.186 70 A CA 1.630 53.682 52.037 0.025 0.000 0.624 70 A CB -0.306 18.695 19.000 0.002 0.000 0.822 70 A HN 0.862 nan 8.150 nan 0.000 0.444 71 E N -1.457 118.738 120.200 -0.007 0.000 2.510 71 E HA -0.206 4.144 4.350 0.000 0.000 0.202 71 E C 0.661 177.123 176.600 -0.231 0.000 1.072 71 E CA 0.826 57.156 56.400 -0.117 0.000 0.883 71 E CB -0.402 29.200 29.700 -0.163 0.000 0.818 71 E HN 0.857 nan 8.360 nan 0.000 0.548 72 W N -0.377 120.909 121.300 -0.024 0.000 2.702 72 W HA 0.535 5.195 4.660 0.000 0.000 0.369 72 W C 1.909 178.478 176.519 0.083 0.000 0.987 72 W CA 0.083 57.444 57.345 0.026 0.000 1.702 72 W CB 0.637 30.063 29.460 -0.057 0.000 1.138 72 W HN 0.127 nan 8.180 nan 0.000 0.552 73 A N 0.770 123.710 122.820 0.199 0.000 2.070 73 A HA -0.221 4.099 4.320 0.000 0.000 0.220 73 A C 1.898 179.567 177.584 0.142 0.000 1.159 73 A CA 2.102 54.236 52.037 0.162 0.000 0.656 73 A CB -0.521 18.533 19.000 0.090 0.000 0.800 73 A HN 0.393 nan 8.150 nan 0.000 0.453 74 D N -0.458 120.009 120.400 0.111 0.000 2.269 74 D HA -0.051 4.589 4.640 0.000 0.000 0.208 74 D C 0.613 176.980 176.300 0.112 0.000 0.963 74 D CA 0.378 54.425 54.000 0.079 0.000 0.864 74 D CB -0.244 40.572 40.800 0.027 0.000 0.936 74 D HN 0.294 nan 8.370 nan 0.000 0.505 75 I N 2.065 122.759 120.570 0.207 0.000 2.365 75 I HA 0.131 4.301 4.170 0.000 0.000 0.291 75 I C 0.019 176.235 176.117 0.164 0.000 1.004 75 I CA -0.457 60.979 61.300 0.226 0.000 1.311 75 I CB 1.261 39.530 38.000 0.447 0.000 1.401 75 I HN -0.186 nan 8.210 nan 0.000 0.491 76 D N 8.349 128.771 120.400 0.036 0.000 2.317 76 D HA 0.277 4.917 4.640 0.000 0.000 0.234 76 D C -2.036 174.141 176.300 -0.205 0.000 1.112 76 D CA -0.996 52.973 54.000 -0.052 0.000 0.840 76 D CB 1.405 42.182 40.800 -0.038 0.000 1.078 76 D HN 0.264 nan 8.370 nan 0.000 0.486 77 P HA 0.021 nan 4.420 nan 0.000 0.269 77 P C -0.353 176.758 177.300 -0.315 0.000 1.215 77 P CA -0.343 62.369 63.100 -0.646 0.000 0.780 77 P CB 1.042 32.167 31.700 -0.959 0.000 0.898 78 V N 4.567 124.320 119.914 -0.267 0.000 2.313 78 V HA 0.247 4.367 4.120 0.000 0.000 0.278 78 V C -1.736 174.286 176.094 -0.120 0.000 1.017 78 V CA -1.900 60.305 62.300 -0.159 0.000 0.823 78 V CB 1.041 32.778 31.823 -0.143 0.000 1.010 78 V HN 0.594 nan 8.190 nan 0.000 0.443 79 P HA 0.078 nan 4.420 nan 0.000 0.272 79 P C -0.569 176.720 177.300 -0.019 0.000 1.223 79 P CA -0.373 62.703 63.100 -0.040 0.000 0.784 79 P CB 0.926 32.613 31.700 -0.022 0.000 0.923 80 Q N 1.757 121.562 119.800 0.008 0.000 2.311 80 Q HA 0.003 4.343 4.340 0.000 0.000 0.272 80 Q C 0.181 176.198 176.000 0.028 0.000 1.012 80 Q CA -0.141 55.676 55.803 0.025 0.000 0.891 80 Q CB -0.029 28.743 28.738 0.057 0.000 1.201 80 Q HN 0.229 nan 8.270 nan 0.000 0.391 81 N N 3.735 122.446 118.700 0.019 0.000 2.895 81 N HA 0.017 4.757 4.740 0.000 0.000 0.277 81 N C -0.893 174.632 175.510 0.025 0.000 1.185 81 N CA 0.032 53.091 53.050 0.015 0.000 1.106 81 N CB 0.411 38.901 38.487 0.005 0.000 1.422 81 N HN 0.540 nan 8.380 nan 0.000 0.521 82 D N 1.388 121.807 120.400 0.032 0.000 2.350 82 D HA 0.213 4.854 4.640 0.000 0.000 0.213 82 D C 0.783 177.094 176.300 0.019 0.000 1.031 82 D CA 0.836 54.855 54.000 0.031 0.000 0.861 82 D CB -0.025 40.800 40.800 0.042 0.000 0.926 82 D HN 0.666 nan 8.370 nan 0.000 0.520 83 G N 1.007 109.816 108.800 0.015 0.000 2.707 83 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 83 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 83 G C -1.541 173.364 174.900 0.008 0.000 1.315 83 G CA -0.353 44.753 45.100 0.010 0.000 0.832 83 G HN -0.043 nan 8.290 nan 0.000 0.573 84 P HA -0.012 nan 4.420 nan 0.000 0.216 84 P C 0.845 178.147 177.300 0.002 0.000 1.150 84 P CA 1.992 65.094 63.100 0.004 0.000 0.837 84 P CB -0.047 31.654 31.700 0.002 0.000 0.786 85 S N -0.928 114.772 115.700 0.001 0.000 2.389 85 S HA 0.524 4.994 4.470 0.000 0.000 0.201 85 S C -2.758 171.839 174.600 -0.003 0.000 1.422 85 S CA -1.428 56.771 58.200 -0.002 0.000 1.216 85 S CB 0.412 63.610 63.200 -0.003 0.000 1.130 85 S HN -0.091 nan 8.310 nan 0.000 0.465 86 P HA 0.284 nan 4.420 nan 0.000 0.266 86 P C -0.245 177.046 177.300 -0.015 0.000 1.193 86 P CA -0.448 62.648 63.100 -0.007 0.000 0.770 86 P CB 0.514 32.209 31.700 -0.009 0.000 0.836 87 V N -0.540 119.365 119.914 -0.015 0.000 2.864 87 V HA 0.499 4.619 4.120 0.000 0.000 0.314 87 V C 0.556 176.633 176.094 -0.028 0.000 1.073 87 V CA -0.874 61.414 62.300 -0.020 0.000 0.956 87 V CB 1.501 33.316 31.823 -0.013 0.000 1.023 87 V HN 0.654 nan 8.190 nan 0.000 0.435 88 V N -1.051 118.841 119.914 -0.037 0.000 5.043 88 V HA -0.254 3.866 4.120 0.000 0.000 0.267 88 V C 0.324 176.371 176.094 -0.078 0.000 0.597 88 V CA 1.672 63.941 62.300 -0.052 0.000 0.703 88 V CB -2.557 29.244 31.823 -0.036 0.000 0.558 88 V HN 1.554 nan 8.190 nan 0.000 1.038 89 Q N 0.693 120.440 119.800 -0.089 0.000 2.293 89 Q HA 0.587 4.927 4.340 0.000 0.000 0.263 89 Q C 0.059 175.917 176.000 -0.237 0.000 1.002 89 Q CA -0.597 55.129 55.803 -0.128 0.000 0.910 89 Q CB 0.857 29.541 28.738 -0.091 0.000 1.185 89 Q HN 0.848 nan 8.270 nan 0.000 0.401 90 I N 4.924 125.243 120.570 -0.419 0.000 2.371 90 I HA 0.105 4.275 4.170 0.000 0.000 0.290 90 I C 0.045 175.647 176.117 -0.858 0.000 1.028 90 I CA -0.693 60.210 61.300 -0.662 0.000 1.345 90 I CB 0.937 38.412 38.000 -0.875 0.000 1.407 90 I HN 0.597 nan 8.210 nan 0.000 0.501 91 I N 7.909 128.180 120.570 -0.499 0.000 2.270 91 I HA 0.081 4.251 4.170 0.000 0.000 0.300 91 I C 0.150 176.088 176.117 -0.298 0.000 1.186 91 I CA -0.253 60.854 61.300 -0.322 0.000 1.431 91 I CB -1.674 36.226 38.000 -0.166 0.000 1.485 91 I HN 0.384 nan 8.210 nan 0.000 0.650 92 Y N 2.584 122.804 120.300 -0.134 0.000 2.550 92 Y HA 0.073 4.623 4.550 0.000 0.000 0.343 92 Y C 1.678 177.550 175.900 -0.047 0.000 1.245 92 Y CA -0.134 57.859 58.100 -0.178 0.000 1.462 92 Y CB 0.322 38.707 38.460 -0.126 0.000 1.340 92 Y HN 0.560 nan 8.280 nan 0.000 0.604 93 S N 0.576 116.370 115.700 0.157 0.000 2.608 93 S HA 0.071 4.541 4.470 0.000 0.000 0.261 93 S C 0.926 175.649 174.600 0.205 0.000 1.314 93 S CA -0.721 57.565 58.200 0.144 0.000 0.992 93 S CB 1.013 64.291 63.200 0.131 0.000 0.935 93 S HN 0.767 nan 8.310 nan 0.000 0.564 94 E N 1.151 121.446 120.200 0.158 0.000 2.038 94 E HA -0.170 4.180 4.350 0.000 0.000 0.195 94 E C 1.996 178.711 176.600 0.192 0.000 1.000 94 E CA 1.408 57.904 56.400 0.160 0.000 0.803 94 E CB -0.304 29.472 29.700 0.127 0.000 0.750 94 E HN 0.658 nan 8.360 nan 0.000 0.448 95 K N -0.041 120.474 120.400 0.192 0.000 2.032 95 K HA -0.175 4.145 4.320 0.000 0.000 0.209 95 K C 2.080 178.802 176.600 0.203 0.000 1.048 95 K CA 1.387 57.792 56.287 0.198 0.000 0.927 95 K CB -0.348 32.221 32.500 0.115 0.000 0.712 95 K HN 0.062 nan 8.250 nan 0.000 0.441 96 F N 1.640 121.644 119.950 0.089 0.000 2.051 96 F HA -0.222 4.305 4.527 0.000 0.000 0.296 96 F C 2.672 178.516 175.800 0.072 0.000 1.122 96 F CA 1.497 59.555 58.000 0.097 0.000 1.201 96 F CB -0.046 39.014 39.000 0.099 0.000 0.978 96 F HN -0.117 nan 8.300 nan 0.000 0.472 97 R N 0.273 120.991 120.500 0.364 0.000 2.096 97 R HA -0.223 4.117 4.340 0.000 0.000 0.235 97 R C 1.967 178.334 176.300 0.112 0.000 1.127 97 R CA 2.118 58.324 56.100 0.175 0.000 0.968 97 R CB -0.703 29.707 30.300 0.182 0.000 0.861 97 R HN 0.476 nan 8.270 nan 0.000 0.440 98 D N -0.587 119.895 120.400 0.136 0.000 2.084 98 D HA -0.140 4.500 4.640 0.000 0.000 0.194 98 D C 1.840 178.180 176.300 0.067 0.000 0.990 98 D CA 1.499 55.589 54.000 0.150 0.000 0.826 98 D CB 0.072 40.983 40.800 0.185 0.000 0.971 98 D HN 0.075 nan 8.370 nan 0.000 0.453 99 V N -0.266 119.599 119.914 -0.082 0.000 2.295 99 V HA -0.251 3.869 4.120 0.000 0.000 0.246 99 V C 2.006 177.818 176.094 -0.470 0.000 1.049 99 V CA 1.703 63.752 62.300 -0.418 0.000 1.024 99 V CB -0.777 30.768 31.823 -0.464 0.000 0.648 99 V HN 0.338 nan 8.190 nan 0.000 0.447 100 Y N 0.198 120.317 120.300 -0.302 0.000 2.352 100 Y HA -0.169 4.381 4.550 0.000 0.000 0.292 100 Y C 2.423 178.247 175.900 -0.127 0.000 1.136 100 Y CA 1.506 59.466 58.100 -0.234 0.000 1.227 100 Y CB -0.212 38.043 38.460 -0.341 0.000 0.991 100 Y HN 0.319 nan 8.280 nan 0.000 0.545 101 D N -1.336 119.041 120.400 -0.038 0.000 2.178 101 D HA -0.171 4.469 4.640 0.000 0.000 0.202 101 D C 1.642 177.767 176.300 -0.293 0.000 0.974 101 D CA 1.366 55.283 54.000 -0.138 0.000 0.841 101 D CB -0.351 40.357 40.800 -0.155 0.000 0.953 101 D HN 0.362 nan 8.370 nan 0.000 0.478 102 Y N -0.638 119.495 120.300 -0.278 0.000 2.337 102 Y HA -0.048 4.502 4.550 0.000 0.000 0.293 102 Y C 2.026 177.721 175.900 -0.341 0.000 1.123 102 Y CA 0.331 58.203 58.100 -0.380 0.000 1.201 102 Y CB -0.248 37.770 38.460 -0.737 0.000 1.011 102 Y HN -0.082 nan 8.280 nan 0.000 0.545 103 F N 0.890 120.622 119.950 -0.363 0.000 2.146 103 F HA -0.144 4.383 4.527 0.000 0.000 0.298 103 F C 2.244 177.883 175.800 -0.269 0.000 1.096 103 F CA 1.457 59.241 58.000 -0.360 0.000 1.275 103 F CB -0.337 38.352 39.000 -0.518 0.000 1.008 103 F HN -0.202 nan 8.300 nan 0.000 0.480 104 R N 0.122 120.448 120.500 -0.289 0.000 2.105 104 R HA -0.160 4.180 4.340 0.000 0.000 0.239 104 R C 2.424 178.513 176.300 -0.352 0.000 1.135 104 R CA 1.195 57.102 56.100 -0.322 0.000 0.967 104 R CB -0.764 29.458 30.300 -0.131 0.000 0.861 104 R HN 0.432 nan 8.270 nan 0.000 0.442 105 A N 0.710 123.357 122.820 -0.288 0.000 1.873 105 A HA -0.128 4.192 4.320 0.000 0.000 0.215 105 A C 2.335 179.802 177.584 -0.195 0.000 1.186 105 A CA 1.709 53.622 52.037 -0.207 0.000 0.616 105 A CB -0.666 18.234 19.000 -0.167 0.000 0.823 105 A HN 0.237 nan 8.150 nan 0.000 0.442 106 V N -2.003 117.786 119.914 -0.208 0.000 2.427 106 V HA -0.156 3.964 4.120 0.000 0.000 0.248 106 V C 2.324 178.154 176.094 -0.441 0.000 1.051 106 V CA 1.829 64.032 62.300 -0.161 0.000 1.048 106 V CB -1.089 30.758 31.823 0.040 0.000 0.666 106 V HN 0.346 nan 8.190 nan 0.000 0.456 107 L N 0.563 121.276 121.223 -0.850 0.000 2.027 107 L HA -0.126 4.214 4.340 0.000 0.000 0.206 107 L C 2.717 179.295 176.870 -0.487 0.000 1.074 107 L CA 2.541 56.760 54.840 -1.034 0.000 0.745 107 L CB -0.878 40.443 42.059 -1.231 0.000 0.898 107 L HN 0.495 nan 8.230 nan 0.000 0.433 108 Q N -0.014 119.572 119.800 -0.357 0.000 2.096 108 Q HA -0.248 4.092 4.340 0.000 0.000 0.204 108 Q C 2.012 177.937 176.000 -0.124 0.000 0.982 108 Q CA 2.126 57.811 55.803 -0.197 0.000 0.850 108 Q CB -0.100 28.540 28.738 -0.163 0.000 0.901 108 Q HN 0.683 nan 8.270 nan 0.000 0.422 109 R N -0.499 119.933 120.500 -0.112 0.000 2.317 109 R HA 0.066 4.406 4.340 0.000 0.000 0.208 109 R C -0.148 176.147 176.300 -0.008 0.000 0.914 109 R CA 0.639 56.712 56.100 -0.046 0.000 1.060 109 R CB 0.121 30.406 30.300 -0.025 0.000 1.015 109 R HN 0.028 nan 8.270 nan 0.000 0.498 110 D N 2.233 122.620 120.400 -0.021 0.000 2.689 110 D HA -0.202 4.438 4.640 0.000 0.000 0.237 110 D C -0.869 175.536 176.300 0.176 0.000 1.148 110 D CA 0.919 54.985 54.000 0.110 0.000 0.656 110 D CB -0.883 39.985 40.800 0.113 0.000 1.050 110 D HN 0.716 nan 8.370 nan 0.000 0.426 111 E N 0.924 121.228 120.200 0.173 0.000 2.104 111 E HA 0.062 4.412 4.350 0.000 0.000 0.278 111 E C 0.009 176.756 176.600 0.246 0.000 1.127 111 E CA -0.313 56.185 56.400 0.164 0.000 0.897 111 E CB 0.359 30.132 29.700 0.121 0.000 1.043 111 E HN 0.209 nan 8.360 nan 0.000 0.410 112 R N 3.441 124.020 120.500 0.131 0.000 2.870 112 R HA 0.146 4.486 4.340 0.000 0.000 0.254 112 R C -0.424 175.878 176.300 0.004 0.000 1.392 112 R CA -0.235 55.890 56.100 0.041 0.000 1.322 112 R CB 0.365 30.655 30.300 -0.017 0.000 1.205 112 R HN 0.405 nan 8.270 nan 0.000 0.597 113 S N -0.838 114.883 115.700 0.036 0.000 2.671 113 S HA 0.203 4.673 4.470 0.000 0.000 0.299 113 S C 0.782 175.396 174.600 0.023 0.000 1.116 113 S CA -0.969 57.229 58.200 -0.004 0.000 0.912 113 S CB 2.210 65.394 63.200 -0.026 0.000 1.130 113 S HN 0.342 nan 8.310 nan 0.000 0.501 114 E N 1.412 121.597 120.200 -0.024 0.000 2.110 114 E HA -0.182 4.168 4.350 0.000 0.000 0.193 114 E C 2.131 178.777 176.600 0.078 0.000 0.988 114 E CA 2.041 58.447 56.400 0.010 0.000 0.804 114 E CB -0.260 29.396 29.700 -0.072 0.000 0.745 114 E HN 0.744 nan 8.360 nan 0.000 0.458 115 R N -0.026 120.474 120.500 -0.001 0.000 2.092 115 R HA 0.047 4.387 4.340 0.000 0.000 0.231 115 R C 2.285 178.789 176.300 0.339 0.000 1.119 115 R CA 1.359 57.496 56.100 0.061 0.000 0.970 115 R CB -0.616 29.485 30.300 -0.332 0.000 0.864 115 R HN 0.130 nan 8.270 nan 0.000 0.440 116 A N 1.088 124.086 122.820 0.296 0.000 1.930 116 A HA -0.128 4.192 4.320 0.000 0.000 0.217 116 A C 1.988 179.778 177.584 0.343 0.000 1.175 116 A CA 1.063 53.355 52.037 0.425 0.000 0.627 116 A CB -0.695 18.557 19.000 0.419 0.000 0.815 116 A HN 0.467 nan 8.150 nan 0.000 0.443 117 F N 0.981 120.982 119.950 0.084 0.000 2.069 117 F HA -0.157 4.370 4.527 0.000 0.000 0.298 117 F C 2.111 177.900 175.800 -0.019 0.000 1.113 117 F CA 2.158 60.153 58.000 -0.007 0.000 1.214 117 F CB -0.268 38.692 39.000 -0.067 0.000 0.978 117 F HN 0.134 nan 8.300 nan 0.000 0.474 118 K N -0.210 120.177 120.400 -0.022 0.000 2.147 118 K HA -0.168 4.152 4.320 0.000 0.000 0.205 118 K C 1.948 178.506 176.600 -0.070 0.000 1.049 118 K CA 1.369 57.575 56.287 -0.134 0.000 0.936 118 K CB -0.556 31.952 32.500 0.013 0.000 0.722 118 K HN 0.289 nan 8.250 nan 0.000 0.446 119 L N 1.617 122.886 121.223 0.077 0.000 2.083 119 L HA -0.167 4.173 4.340 0.000 0.000 0.209 119 L C 2.318 179.065 176.870 -0.205 0.000 1.083 119 L CA 2.177 57.001 54.840 -0.026 0.000 0.752 119 L CB -1.070 40.970 42.059 -0.031 0.000 0.899 119 L HN 0.291 nan 8.230 nan 0.000 0.433 120 T N -2.693 111.752 114.554 -0.182 0.000 2.833 120 T HA -0.265 4.085 4.350 0.000 0.000 0.269 120 T C 2.074 176.490 174.700 -0.473 0.000 1.054 120 T CA 1.332 63.239 62.100 -0.322 0.000 1.135 120 T CB -0.628 68.115 68.868 -0.209 0.000 0.869 120 T HN 0.498 nan 8.240 nan 0.000 0.466 121 R N 1.265 121.485 120.500 -0.467 0.000 2.081 121 R HA -0.143 4.197 4.340 0.000 0.000 0.235 121 R C 1.742 177.881 176.300 -0.269 0.000 1.131 121 R CA 2.002 57.854 56.100 -0.413 0.000 0.960 121 R CB -0.446 29.588 30.300 -0.442 0.000 0.856 121 R HN 0.351 nan 8.270 nan 0.000 0.436 122 D N 0.306 120.563 120.400 -0.238 0.000 2.123 122 D HA -0.069 4.571 4.640 0.000 0.000 0.200 122 D C 1.765 177.861 176.300 -0.340 0.000 0.976 122 D CA 1.428 55.308 54.000 -0.200 0.000 0.831 122 D CB -0.233 40.523 40.800 -0.073 0.000 0.974 122 D HN 0.387 nan 8.370 nan 0.000 0.469 123 A N 0.621 123.122 122.820 -0.533 0.000 1.933 123 A HA -0.131 4.189 4.320 0.000 0.000 0.218 123 A C 2.335 179.634 177.584 -0.476 0.000 1.175 123 A CA 0.874 52.433 52.037 -0.796 0.000 0.628 123 A CB -0.639 17.645 19.000 -1.193 0.000 0.814 123 A HN 0.187 nan 8.150 nan 0.000 0.444 124 I N -0.940 119.348 120.570 -0.470 0.000 2.286 124 I HA -0.201 3.969 4.170 0.000 0.000 0.245 124 I C 2.506 178.521 176.117 -0.171 0.000 1.104 124 I CA 1.563 62.620 61.300 -0.405 0.000 1.397 124 I CB -0.183 37.419 38.000 -0.663 0.000 1.072 124 I HN 0.483 nan 8.210 nan 0.000 0.417 125 E N 1.021 121.133 120.200 -0.147 0.000 2.204 125 E HA -0.195 4.156 4.350 0.000 0.000 0.194 125 E C 2.278 178.859 176.600 -0.033 0.000 0.989 125 E CA 0.875 57.237 56.400 -0.064 0.000 0.824 125 E CB 0.087 29.750 29.700 -0.061 0.000 0.756 125 E HN 0.468 nan 8.360 nan 0.000 0.477 126 L N 0.127 121.310 121.223 -0.066 0.000 2.156 126 L HA -0.041 4.299 4.340 0.000 0.000 0.208 126 L C 0.887 177.856 176.870 0.165 0.000 1.095 126 L CA 0.536 55.391 54.840 0.024 0.000 0.770 126 L CB 0.130 42.094 42.059 -0.158 0.000 0.914 126 L HN 0.075 nan 8.230 nan 0.000 0.439 127 N N -0.824 117.936 118.700 0.099 0.000 2.827 127 N HA 0.202 4.942 4.740 0.000 0.000 0.240 127 N C 0.187 175.765 175.510 0.113 0.000 1.352 127 N CA 0.202 53.344 53.050 0.154 0.000 0.760 127 N CB 1.094 39.696 38.487 0.192 0.000 1.426 127 N HN 0.016 nan 8.380 nan 0.000 0.561 128 A N 1.692 124.600 122.820 0.146 0.000 2.178 128 A HA 0.127 4.447 4.320 0.000 0.000 0.218 128 A C 1.723 179.557 177.584 0.416 0.000 1.157 128 A CA 1.513 53.715 52.037 0.274 0.000 0.689 128 A CB -0.253 18.895 19.000 0.247 0.000 0.787 128 A HN 0.641 nan 8.150 nan 0.000 0.465 129 A N -0.431 122.554 122.820 0.275 0.000 2.251 129 A HA 0.092 4.412 4.320 0.000 0.000 0.209 129 A C 1.002 178.765 177.584 0.298 0.000 1.187 129 A CA -0.113 52.096 52.037 0.286 0.000 0.823 129 A CB -0.354 18.777 19.000 0.218 0.000 0.846 129 A HN 0.396 nan 8.150 nan 0.000 0.486 130 N N 1.098 119.926 118.700 0.215 0.000 2.466 130 N HA 0.040 4.780 4.740 0.000 0.000 0.263 130 N C 0.761 176.357 175.510 0.144 0.000 1.178 130 N CA -0.126 52.954 53.050 0.051 0.000 0.983 130 N CB 0.026 38.476 38.487 -0.062 0.000 1.331 130 N HN 0.561 nan 8.380 nan 0.000 0.500 131 Y N 1.716 122.192 120.300 0.293 0.000 2.333 131 Y HA -0.088 4.462 4.550 0.000 0.000 0.290 131 Y C 1.826 177.933 175.900 0.345 0.000 1.144 131 Y CA 0.904 59.214 58.100 0.350 0.000 1.228 131 Y CB -0.870 37.717 38.460 0.211 0.000 0.985 131 Y HN 0.187 nan 8.280 nan 0.000 0.542 132 T N 0.517 114.896 114.554 -0.291 0.000 2.788 132 T HA -0.141 4.209 4.350 0.000 0.000 0.268 132 T C 2.024 176.882 174.700 0.263 0.000 1.044 132 T CA 1.680 63.803 62.100 0.039 0.000 1.139 132 T CB -0.608 68.226 68.868 -0.057 0.000 0.867 132 T HN 0.299 nan 8.240 nan 0.000 0.454 133 V N -0.259 119.658 119.914 0.006 0.000 2.358 133 V HA -0.147 3.973 4.120 0.000 0.000 0.246 133 V C 2.069 178.183 176.094 0.034 0.000 1.047 133 V CA 1.345 63.529 62.300 -0.194 0.000 1.035 133 V CB -0.727 30.659 31.823 -0.728 0.000 0.658 133 V HN 0.599 nan 8.190 nan 0.000 0.452 134 W N -0.563 120.798 121.300 0.103 0.000 2.342 134 W HA -0.179 4.481 4.660 0.000 0.000 0.297 134 W C 2.610 179.284 176.519 0.257 0.000 1.213 134 W CA 1.745 59.166 57.345 0.126 0.000 1.251 134 W CB -0.487 29.049 29.460 0.127 0.000 1.136 134 W HN 0.326 nan 8.180 nan 0.000 0.526 135 H N -0.951 118.413 119.070 0.489 0.000 2.321 135 H HA -0.230 4.326 4.556 0.000 0.000 0.300 135 H C 2.091 177.669 175.328 0.416 0.000 1.087 135 H CA 2.037 58.343 56.048 0.431 0.000 1.319 135 H CB -0.717 29.282 29.762 0.395 0.000 1.379 135 H HN 0.147 nan 8.280 nan 0.000 0.501 136 F N 1.993 122.149 119.950 0.345 0.000 2.171 136 F HA -0.127 4.400 4.527 0.000 0.000 0.300 136 F C 2.981 178.907 175.800 0.211 0.000 1.090 136 F CA 1.602 59.763 58.000 0.267 0.000 1.293 136 F CB -0.445 38.776 39.000 0.367 0.000 1.013 136 F HN 0.056 nan 8.300 nan 0.000 0.486 137 R N 0.141 120.764 120.500 0.206 0.000 2.096 137 R HA -0.134 4.206 4.340 0.000 0.000 0.235 137 R C 2.425 178.860 176.300 0.225 0.000 1.127 137 R CA 1.436 57.624 56.100 0.146 0.000 0.968 137 R CB -0.194 30.157 30.300 0.085 0.000 0.861 137 R HN 0.229 nan 8.270 nan 0.000 0.440 138 R N -0.289 120.377 120.500 0.277 0.000 2.115 138 R HA -0.054 4.286 4.340 0.000 0.000 0.230 138 R C 2.231 178.641 176.300 0.182 0.000 1.111 138 R CA 1.245 57.553 56.100 0.347 0.000 0.976 138 R CB -0.130 30.372 30.300 0.337 0.000 0.870 138 R HN 0.116 nan 8.270 nan 0.000 0.445 139 V N 1.634 121.529 119.914 -0.032 0.000 2.295 139 V HA -0.242 3.878 4.120 0.000 0.000 0.246 139 V C 2.312 178.308 176.094 -0.163 0.000 1.049 139 V CA 1.662 63.893 62.300 -0.114 0.000 1.024 139 V CB -0.392 31.333 31.823 -0.163 0.000 0.648 139 V HN 0.291 nan 8.190 nan 0.000 0.447 140 L N -0.853 120.220 121.223 -0.249 0.000 2.083 140 L HA -0.175 4.165 4.340 0.000 0.000 0.209 140 L C 2.406 179.167 176.870 -0.182 0.000 1.083 140 L CA 1.359 56.063 54.840 -0.227 0.000 0.752 140 L CB -0.532 41.429 42.059 -0.162 0.000 0.899 140 L HN 0.307 nan 8.230 nan 0.000 0.433 141 L N -0.786 120.407 121.223 -0.049 0.000 2.042 141 L HA -0.202 4.138 4.340 0.000 0.000 0.210 141 L C 2.946 179.725 176.870 -0.151 0.000 1.076 141 L CA 1.035 55.838 54.840 -0.061 0.000 0.749 141 L CB -0.483 41.723 42.059 0.244 0.000 0.893 141 L HN 0.267 nan 8.230 nan 0.000 0.432 142 R N -0.453 119.945 120.500 -0.169 0.000 2.055 142 R HA -0.006 4.334 4.340 0.000 0.000 0.226 142 R C 2.446 178.627 176.300 -0.199 0.000 1.135 142 R CA 1.306 57.248 56.100 -0.264 0.000 0.959 142 R CB -1.068 29.052 30.300 -0.301 0.000 0.854 142 R HN 0.235 nan 8.270 nan 0.000 0.431 143 S N 1.690 117.292 115.700 -0.164 0.000 2.370 143 S HA -0.055 4.416 4.470 0.000 0.000 0.226 143 S C 1.928 176.437 174.600 -0.151 0.000 1.033 143 S CA 1.090 59.207 58.200 -0.139 0.000 1.011 143 S CB -0.203 62.924 63.200 -0.121 0.000 0.852 143 S HN 0.217 nan 8.310 nan 0.000 0.457 144 L N 1.268 122.376 121.223 -0.193 0.000 2.599 144 L HA 0.127 4.467 4.340 0.000 0.000 0.230 144 L C 0.151 176.896 176.870 -0.208 0.000 1.141 144 L CA 0.076 54.789 54.840 -0.211 0.000 0.877 144 L CB -0.390 41.491 42.059 -0.298 0.000 1.009 144 L HN 0.213 nan 8.230 nan 0.000 0.447 145 Q N 0.584 120.268 119.800 -0.194 0.000 2.451 145 Q HA -0.166 4.174 4.340 0.000 0.000 0.305 145 Q C -0.347 175.549 176.000 -0.174 0.000 1.345 145 Q CA 0.863 56.564 55.803 -0.170 0.000 0.854 145 Q CB -1.193 27.465 28.738 -0.134 0.000 1.162 145 Q HN 0.374 nan 8.270 nan 0.000 0.440 146 K N 1.336 121.604 120.400 -0.219 0.000 2.295 146 K HA 0.105 4.425 4.320 0.000 0.000 0.270 146 K C 0.359 176.899 176.600 -0.100 0.000 1.011 146 K CA -0.353 55.802 56.287 -0.220 0.000 0.953 146 K CB 0.544 32.814 32.500 -0.383 0.000 0.956 146 K HN 0.142 nan 8.250 nan 0.000 0.477 147 D N 3.136 123.499 120.400 -0.062 0.000 2.412 147 D HA -0.046 4.594 4.640 0.000 0.000 0.257 147 D C 0.935 177.257 176.300 0.037 0.000 1.217 147 D CA 0.109 54.103 54.000 -0.011 0.000 0.897 147 D CB 0.646 41.446 40.800 -0.001 0.000 1.132 147 D HN 0.354 nan 8.370 nan 0.000 0.493 148 L N 3.073 124.331 121.223 0.057 0.000 2.291 148 L HA -0.138 4.202 4.340 0.000 0.000 0.214 148 L C 2.374 179.295 176.870 0.085 0.000 1.120 148 L CA 0.422 55.327 54.840 0.108 0.000 0.799 148 L CB -0.233 41.918 42.059 0.153 0.000 0.925 148 L HN 0.389 nan 8.230 nan 0.000 0.446 149 Q N 0.094 119.928 119.800 0.056 0.000 2.172 149 Q HA -0.200 4.140 4.340 0.000 0.000 0.200 149 Q C 1.999 178.031 176.000 0.053 0.000 0.964 149 Q CA 1.198 57.024 55.803 0.039 0.000 0.855 149 Q CB 0.017 28.770 28.738 0.024 0.000 0.918 149 Q HN 0.549 nan 8.270 nan 0.000 0.444 150 E N 0.588 120.829 120.200 0.068 0.000 2.077 150 E HA -0.220 4.130 4.350 0.000 0.000 0.193 150 E C 1.655 178.342 176.600 0.144 0.000 0.989 150 E CA 1.085 57.539 56.400 0.090 0.000 0.800 150 E CB 0.193 29.943 29.700 0.084 0.000 0.746 150 E HN 0.146 nan 8.360 nan 0.000 0.452 151 E N -0.012 120.290 120.200 0.169 0.000 2.150 151 E HA -0.154 4.196 4.350 0.000 0.000 0.193 151 E C 1.888 178.617 176.600 0.214 0.000 0.985 151 E CA 1.058 57.616 56.400 0.264 0.000 0.814 151 E CB -0.019 29.854 29.700 0.288 0.000 0.752 151 E HN 0.231 nan 8.360 nan 0.000 0.466 152 M N 0.474 120.128 119.600 0.090 0.000 2.175 152 M HA -0.097 4.383 4.480 0.000 0.000 0.264 152 M C 1.553 177.823 176.300 -0.050 0.000 1.063 152 M CA 1.087 56.374 55.300 -0.020 0.000 1.119 152 M CB -0.914 31.655 32.600 -0.052 0.000 1.377 152 M HN 0.137 nan 8.290 nan 0.000 0.415 153 N N -0.078 118.632 118.700 0.017 0.000 2.120 153 N HA -0.198 4.542 4.740 0.000 0.000 0.188 153 N C 1.607 177.141 175.510 0.040 0.000 1.024 153 N CA 1.194 54.252 53.050 0.012 0.000 0.852 153 N CB -0.755 37.764 38.487 0.053 0.000 1.003 153 N HN 0.390 nan 8.380 nan 0.000 0.424 154 Y N 1.191 121.489 120.300 -0.003 0.000 2.114 154 Y HA -0.121 4.429 4.550 0.000 0.000 0.284 154 Y C 2.260 178.151 175.900 -0.015 0.000 1.143 154 Y CA 1.090 59.196 58.100 0.009 0.000 1.135 154 Y CB -0.665 37.827 38.460 0.054 0.000 0.980 154 Y HN -0.050 nan 8.280 nan 0.000 0.499 155 I N 0.453 120.916 120.570 -0.177 0.000 2.361 155 I HA -0.281 3.889 4.170 0.000 0.000 0.251 155 I C 2.159 178.017 176.117 -0.432 0.000 1.133 155 I CA 1.302 62.406 61.300 -0.327 0.000 1.413 155 I CB -0.618 37.308 38.000 -0.124 0.000 1.073 155 I HN 0.366 nan 8.210 nan 0.000 0.424 156 I N 0.165 120.483 120.570 -0.420 0.000 2.208 156 I HA -0.327 3.843 4.170 0.000 0.000 0.245 156 I C 2.562 178.567 176.117 -0.187 0.000 1.097 156 I CA 1.435 62.453 61.300 -0.470 0.000 1.363 156 I CB -0.684 37.098 38.000 -0.363 0.000 1.051 156 I HN 0.258 nan 8.210 nan 0.000 0.413 157 A N 1.002 123.714 122.820 -0.179 0.000 1.873 157 A HA -0.137 4.183 4.320 0.000 0.000 0.215 157 A C 2.261 179.746 177.584 -0.166 0.000 1.186 157 A CA 1.236 53.201 52.037 -0.119 0.000 0.616 157 A CB -0.549 18.398 19.000 -0.087 0.000 0.823 157 A HN 0.282 nan 8.150 nan 0.000 0.442 158 I N 0.149 120.534 120.570 -0.308 0.000 2.179 158 I HA -0.237 3.933 4.170 0.000 0.000 0.242 158 I C 2.429 178.423 176.117 -0.205 0.000 1.088 158 I CA 1.396 62.531 61.300 -0.275 0.000 1.357 158 I CB -1.218 36.553 38.000 -0.381 0.000 1.051 158 I HN 0.304 nan 8.210 nan 0.000 0.409 159 I N 0.442 120.849 120.570 -0.272 0.000 2.286 159 I HA -0.241 3.929 4.170 0.000 0.000 0.248 159 I C 2.520 178.568 176.117 -0.115 0.000 1.115 159 I CA 1.025 62.145 61.300 -0.300 0.000 1.392 159 I CB -0.359 37.339 38.000 -0.504 0.000 1.065 159 I HN 0.212 nan 8.210 nan 0.000 0.418 160 E N 1.047 121.226 120.200 -0.035 0.000 2.118 160 E HA -0.274 4.076 4.350 0.000 0.000 0.195 160 E C 1.956 178.547 176.600 -0.016 0.000 0.992 160 E CA 1.826 58.224 56.400 -0.002 0.000 0.804 160 E CB -0.233 29.481 29.700 0.024 0.000 0.741 160 E HN 0.720 nan 8.360 nan 0.000 0.458 161 E N 0.145 120.326 120.200 -0.032 0.000 2.250 161 E HA -0.088 4.263 4.350 0.000 0.000 0.192 161 E C 0.519 177.116 176.600 -0.006 0.000 0.986 161 E CA 0.419 56.809 56.400 -0.017 0.000 0.849 161 E CB 0.112 29.799 29.700 -0.020 0.000 0.797 161 E HN 0.081 nan 8.360 nan 0.000 0.482 162 Q N 0.969 120.757 119.800 -0.020 0.000 3.230 162 Q HA 0.185 4.525 4.340 0.000 0.000 0.303 162 Q C -2.168 173.832 176.000 0.000 0.000 0.884 162 Q CA -1.490 54.315 55.803 0.003 0.000 0.859 162 Q CB 1.816 30.559 28.738 0.009 0.000 1.432 162 Q HN 0.189 nan 8.270 nan 0.000 0.403 163 P HA -0.125 nan 4.420 nan 0.000 0.226 163 P C -0.120 177.360 177.300 0.300 0.000 1.153 163 P CA 0.754 63.967 63.100 0.187 0.000 0.777 163 P CB 0.335 32.149 31.700 0.190 0.000 0.794 164 K N 1.058 121.548 120.400 0.151 0.000 2.559 164 K HA 0.219 4.539 4.320 0.000 0.000 0.236 164 K C 0.099 176.679 176.600 -0.034 0.000 1.185 164 K CA -0.244 56.117 56.287 0.124 0.000 1.157 164 K CB -0.014 32.569 32.500 0.139 0.000 1.782 164 K HN 0.031 nan 8.250 nan 0.000 0.419 165 N N 0.717 119.285 118.700 -0.220 0.000 2.369 165 N HA 0.095 4.835 4.740 0.000 0.000 0.287 165 N C -0.078 175.246 175.510 -0.311 0.000 1.067 165 N CA -0.359 52.593 53.050 -0.162 0.000 0.888 165 N CB 0.927 39.397 38.487 -0.028 0.000 1.616 165 N HN 0.085 nan 8.380 nan 0.000 0.482 166 Y N 2.008 122.213 120.300 -0.159 0.000 2.263 166 Y HA -0.116 4.434 4.550 0.000 0.000 0.292 166 Y C 2.053 177.917 175.900 -0.060 0.000 1.130 166 Y CA 1.356 59.410 58.100 -0.076 0.000 1.179 166 Y CB 0.288 38.765 38.460 0.029 0.000 0.998 166 Y HN 0.586 nan 8.280 nan 0.000 0.532 167 Q N -0.186 119.629 119.800 0.026 0.000 2.084 167 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 167 Q C 2.538 178.156 176.000 -0.635 0.000 0.978 167 Q CA 1.942 57.577 55.803 -0.281 0.000 0.844 167 Q CB -0.855 27.633 28.738 -0.417 0.000 0.898 167 Q HN 0.544 nan 8.270 nan 0.000 0.426 168 V N -3.124 116.444 119.914 -0.576 0.000 2.427 168 V HA -0.176 3.944 4.120 0.000 0.000 0.248 168 V C 1.603 177.379 176.094 -0.529 0.000 1.051 168 V CA 1.467 63.349 62.300 -0.697 0.000 1.048 168 V CB -1.034 30.471 31.823 -0.530 0.000 0.666 168 V HN 0.353 nan 8.190 nan 0.000 0.456 169 W N 0.127 121.244 121.300 -0.306 0.000 2.418 169 W HA 0.027 4.687 4.660 0.000 0.000 0.292 169 W C 2.690 179.074 176.519 -0.225 0.000 1.213 169 W CA 1.415 58.602 57.345 -0.263 0.000 1.283 169 W CB -0.535 28.823 29.460 -0.171 0.000 1.119 169 W HN 0.408 nan 8.180 nan 0.000 0.542 170 H N -1.438 117.618 119.070 -0.024 0.000 2.389 170 H HA -0.211 4.345 4.556 0.000 0.000 0.299 170 H C 2.050 177.269 175.328 -0.182 0.000 1.081 170 H CA 2.421 58.414 56.048 -0.090 0.000 1.345 170 H CB -0.482 29.243 29.762 -0.062 0.000 1.393 170 H HN 0.173 nan 8.280 nan 0.000 0.520 171 H N 0.181 118.964 119.070 -0.477 0.000 2.321 171 H HA -0.064 4.493 4.556 0.000 0.000 0.300 171 H C 2.613 177.675 175.328 -0.443 0.000 1.087 171 H CA 2.002 57.744 56.048 -0.510 0.000 1.319 171 H CB -0.073 29.326 29.762 -0.606 0.000 1.379 171 H HN 0.254 nan 8.280 nan 0.000 0.501 172 R N 0.252 120.543 120.500 -0.349 0.000 2.096 172 R HA -0.137 4.203 4.340 0.000 0.000 0.235 172 R C 2.546 178.703 176.300 -0.238 0.000 1.127 172 R CA 1.463 57.363 56.100 -0.334 0.000 0.968 172 R CB -0.152 29.898 30.300 -0.417 0.000 0.861 172 R HN 0.286 nan 8.270 nan 0.000 0.440 173 R N 0.213 120.572 120.500 -0.235 0.000 2.073 173 R HA -0.107 4.233 4.340 0.000 0.000 0.234 173 R C 2.063 178.132 176.300 -0.385 0.000 1.134 173 R CA 1.776 57.724 56.100 -0.255 0.000 0.952 173 R CB -0.299 29.700 30.300 -0.502 0.000 0.850 173 R HN 0.158 nan 8.270 nan 0.000 0.433 174 V N 1.764 121.296 119.914 -0.638 0.000 2.392 174 V HA -0.271 3.849 4.120 0.000 0.000 0.249 174 V C 2.456 178.041 176.094 -0.849 0.000 1.059 174 V CA 1.673 63.484 62.300 -0.816 0.000 1.051 174 V CB -0.402 30.785 31.823 -1.060 0.000 0.658 174 V HN 0.342 nan 8.190 nan 0.000 0.455 175 L N -0.676 120.158 121.223 -0.648 0.000 2.017 175 L HA -0.149 4.192 4.340 0.000 0.000 0.208 175 L C 2.497 179.330 176.870 -0.062 0.000 1.073 175 L CA 1.233 55.867 54.840 -0.342 0.000 0.745 175 L CB -0.694 41.209 42.059 -0.261 0.000 0.894 175 L HN 0.198 nan 8.230 nan 0.000 0.432 176 V N -0.023 119.894 119.914 0.005 0.000 2.343 176 V HA -0.282 3.838 4.120 0.000 0.000 0.247 176 V C 2.380 178.650 176.094 0.293 0.000 1.051 176 V CA 1.826 64.228 62.300 0.170 0.000 1.036 176 V CB -0.506 31.516 31.823 0.332 0.000 0.654 176 V HN 0.464 nan 8.190 nan 0.000 0.451 177 E N -1.079 119.299 120.200 0.297 0.000 2.051 177 E HA -0.236 4.114 4.350 0.000 0.000 0.192 177 E C 2.130 178.934 176.600 0.340 0.000 0.991 177 E CA 1.621 58.228 56.400 0.345 0.000 0.799 177 E CB -0.209 29.623 29.700 0.221 0.000 0.748 177 E HN 0.639 nan 8.360 nan 0.000 0.449 178 W N 0.838 122.197 121.300 0.099 0.000 2.335 178 W HA -0.102 4.558 4.660 0.000 0.000 0.311 178 W C 2.021 178.574 176.519 0.058 0.000 1.213 178 W CA 0.791 58.169 57.345 0.055 0.000 1.274 178 W CB -0.828 28.638 29.460 0.010 0.000 1.148 178 W HN 0.101 nan 8.180 nan 0.000 0.498 179 L N -0.009 121.390 121.223 0.294 0.000 2.418 179 L HA -0.019 4.321 4.340 0.000 0.000 0.218 179 L C 1.100 178.062 176.870 0.154 0.000 1.125 179 L CA 0.611 55.556 54.840 0.175 0.000 0.835 179 L CB -0.622 41.508 42.059 0.118 0.000 0.953 179 L HN -0.079 nan 8.230 nan 0.000 0.454 180 K N 0.719 121.250 120.400 0.218 0.000 3.077 180 K HA -0.231 4.089 4.320 0.000 0.000 0.264 180 K C -0.361 176.327 176.600 0.147 0.000 1.008 180 K CA 0.717 57.165 56.287 0.269 0.000 0.740 180 K CB -1.348 31.280 32.500 0.214 0.000 1.273 180 K HN 0.230 nan 8.250 nan 0.000 0.477 181 D N -0.167 120.239 120.400 0.010 0.000 2.473 181 D HA 0.198 4.838 4.640 0.000 0.000 0.253 181 D C -2.025 174.080 176.300 -0.324 0.000 1.233 181 D CA -2.087 51.834 54.000 -0.132 0.000 0.908 181 D CB 1.375 42.146 40.800 -0.048 0.000 1.170 181 D HN -0.100 nan 8.370 nan 0.000 0.558 182 P HA 0.064 nan 4.420 nan 0.000 0.274 182 P C 0.886 177.983 177.300 -0.338 0.000 1.352 182 P CA -0.011 62.681 63.100 -0.681 0.000 0.947 182 P CB 0.346 31.235 31.700 -1.351 0.000 1.437 183 S N 0.507 116.070 115.700 -0.229 0.000 2.419 183 S HA -0.207 4.263 4.470 0.000 0.000 0.235 183 S C 1.727 176.274 174.600 -0.088 0.000 1.019 183 S CA 1.135 59.254 58.200 -0.135 0.000 0.982 183 S CB -0.953 62.192 63.200 -0.093 0.000 0.789 183 S HN 0.284 nan 8.310 nan 0.000 0.490 184 Q N -0.188 119.568 119.800 -0.073 0.000 2.319 184 Q HA 0.201 4.541 4.340 0.000 0.000 0.209 184 Q C 1.571 177.595 176.000 0.039 0.000 0.884 184 Q CA 0.016 55.807 55.803 -0.021 0.000 0.938 184 Q CB 0.175 28.894 28.738 -0.031 0.000 1.098 184 Q HN 0.455 nan 8.270 nan 0.000 0.517 185 E N 1.440 121.650 120.200 0.018 0.000 2.017 185 E HA -0.147 4.203 4.350 0.000 0.000 0.193 185 E C 2.013 178.674 176.600 0.102 0.000 0.997 185 E CA 1.036 57.508 56.400 0.121 0.000 0.804 185 E CB -0.249 29.493 29.700 0.069 0.000 0.757 185 E HN 0.359 nan 8.360 nan 0.000 0.448 186 L N 0.784 121.987 121.223 -0.032 0.000 2.083 186 L HA -0.172 4.168 4.340 0.000 0.000 0.209 186 L C 2.655 179.444 176.870 -0.136 0.000 1.083 186 L CA 1.371 56.136 54.840 -0.124 0.000 0.752 186 L CB -0.412 41.540 42.059 -0.179 0.000 0.899 186 L HN 0.199 nan 8.230 nan 0.000 0.433 187 E N 0.120 120.285 120.200 -0.057 0.000 2.072 187 E HA -0.235 4.115 4.350 0.000 0.000 0.190 187 E C 2.168 178.771 176.600 0.005 0.000 0.982 187 E CA 0.886 57.261 56.400 -0.040 0.000 0.803 187 E CB -0.057 29.639 29.700 -0.006 0.000 0.755 187 E HN 0.340 nan 8.360 nan 0.000 0.453 188 F N 1.735 121.656 119.950 -0.048 0.000 2.069 188 F HA -0.189 4.338 4.527 0.000 0.000 0.298 188 F C 1.940 177.736 175.800 -0.007 0.000 1.113 188 F CA 1.657 59.640 58.000 -0.029 0.000 1.214 188 F CB -0.462 38.525 39.000 -0.022 0.000 0.978 188 F HN -0.010 nan 8.300 nan 0.000 0.474 189 I N 0.642 121.087 120.570 -0.209 0.000 2.208 189 I HA -0.346 3.824 4.170 0.000 0.000 0.245 189 I C 2.713 178.630 176.117 -0.333 0.000 1.097 189 I CA 1.372 62.504 61.300 -0.279 0.000 1.363 189 I CB -1.101 36.851 38.000 -0.080 0.000 1.051 189 I HN 0.289 nan 8.210 nan 0.000 0.413 190 A N 0.321 122.979 122.820 -0.269 0.000 1.940 190 A HA -0.316 4.004 4.320 0.000 0.000 0.219 190 A C 1.991 179.497 177.584 -0.131 0.000 1.176 190 A CA 2.405 54.339 52.037 -0.172 0.000 0.631 190 A CB -0.750 18.155 19.000 -0.159 0.000 0.814 190 A HN 0.488 nan 8.150 nan 0.000 0.446 191 D N -0.529 119.757 120.400 -0.190 0.000 2.144 191 D HA -0.123 4.517 4.640 0.000 0.000 0.200 191 D C 1.742 177.924 176.300 -0.196 0.000 0.978 191 D CA 1.136 55.040 54.000 -0.160 0.000 0.833 191 D CB -0.072 40.642 40.800 -0.143 0.000 0.961 191 D HN 0.297 nan 8.370 nan 0.000 0.470 192 I N 0.524 120.895 120.570 -0.331 0.000 2.252 192 I HA -0.181 3.989 4.170 0.000 0.000 0.245 192 I C 2.294 178.322 176.117 -0.149 0.000 1.102 192 I CA 0.848 62.004 61.300 -0.241 0.000 1.385 192 I CB -0.988 36.859 38.000 -0.256 0.000 1.064 192 I HN 0.227 nan 8.210 nan 0.000 0.414 193 L N 0.555 121.661 121.223 -0.196 0.000 2.362 193 L HA -0.171 4.169 4.340 0.000 0.000 0.219 193 L C 2.204 179.040 176.870 -0.056 0.000 1.134 193 L CA 0.822 55.562 54.840 -0.167 0.000 0.807 193 L CB -0.660 41.228 42.059 -0.285 0.000 0.927 193 L HN 0.419 nan 8.230 nan 0.000 0.447 194 N N 0.018 118.688 118.700 -0.049 0.000 2.457 194 N HA -0.142 4.599 4.740 0.000 0.000 0.180 194 N C 1.600 177.103 175.510 -0.011 0.000 1.050 194 N CA 0.698 53.738 53.050 -0.016 0.000 0.906 194 N CB 0.325 38.804 38.487 -0.013 0.000 0.968 194 N HN 0.524 nan 8.380 nan 0.000 0.445 195 Q N -0.703 119.085 119.800 -0.021 0.000 2.349 195 Q HA 0.056 4.396 4.340 0.000 0.000 0.209 195 Q C -0.485 175.524 176.000 0.014 0.000 0.920 195 Q CA 0.523 56.324 55.803 -0.003 0.000 0.901 195 Q CB 0.660 29.392 28.738 -0.009 0.000 1.021 195 Q HN 0.103 nan 8.270 nan 0.000 0.519 196 D N -0.816 119.593 120.400 0.014 0.000 2.336 196 D HA 0.272 4.912 4.640 0.000 0.000 0.248 196 D C -0.394 175.938 176.300 0.053 0.000 1.326 196 D CA -0.273 53.753 54.000 0.044 0.000 0.973 196 D CB 1.149 41.983 40.800 0.056 0.000 1.255 196 D HN 0.073 nan 8.370 nan 0.000 0.558 197 A N 3.563 126.436 122.820 0.088 0.000 2.248 197 A HA -0.058 4.262 4.320 0.000 0.000 0.210 197 A C 1.327 179.127 177.584 0.361 0.000 1.174 197 A CA 0.880 53.015 52.037 0.163 0.000 0.750 197 A CB -0.001 19.085 19.000 0.145 0.000 0.780 197 A HN 0.473 nan 8.150 nan 0.000 0.478 198 K N -0.115 120.451 120.400 0.277 0.000 2.469 198 K HA 0.089 4.409 4.320 0.000 0.000 0.204 198 K C 0.065 176.847 176.600 0.303 0.000 1.047 198 K CA -0.420 56.072 56.287 0.341 0.000 1.072 198 K CB 0.258 32.870 32.500 0.186 0.000 0.863 198 K HN 0.309 nan 8.250 nan 0.000 0.530 199 N N 1.511 120.321 118.700 0.185 0.000 2.417 199 N HA -0.122 4.618 4.740 0.000 0.000 0.272 199 N C 0.527 176.092 175.510 0.091 0.000 1.304 199 N CA 0.466 53.576 53.050 0.100 0.000 0.906 199 N CB 0.263 38.765 38.487 0.026 0.000 1.135 199 N HN 0.197 nan 8.380 nan 0.000 0.483 200 Y N 4.798 125.061 120.300 -0.063 0.000 2.128 200 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 200 Y C 2.116 177.808 175.900 -0.348 0.000 1.154 200 Y CA 1.794 59.789 58.100 -0.174 0.000 1.149 200 Y CB 0.034 38.298 38.460 -0.327 0.000 0.976 200 Y HN 0.714 nan 8.280 nan 0.000 0.505 201 H N -1.245 117.680 119.070 -0.241 0.000 2.389 201 H HA -0.082 4.474 4.556 0.000 0.000 0.299 201 H C 2.337 176.993 175.328 -1.120 0.000 1.081 201 H CA 1.097 56.725 56.048 -0.700 0.000 1.345 201 H CB -0.651 28.437 29.762 -1.123 0.000 1.393 201 H HN 0.493 nan 8.280 nan 0.000 0.520 202 A N 1.039 123.278 122.820 -0.968 0.000 1.858 202 A HA -0.180 4.140 4.320 0.000 0.000 0.216 202 A C 2.289 179.544 177.584 -0.548 0.000 1.190 202 A CA 1.364 52.835 52.037 -0.943 0.000 0.617 202 A CB -1.227 17.438 19.000 -0.559 0.000 0.827 202 A HN 0.438 nan 8.150 nan 0.000 0.443 203 W N -0.373 120.719 121.300 -0.345 0.000 2.363 203 W HA -0.156 4.504 4.660 0.000 0.000 0.296 203 W C 2.675 179.001 176.519 -0.322 0.000 1.212 203 W CA 1.428 58.595 57.345 -0.296 0.000 1.260 203 W CB -0.152 29.101 29.460 -0.346 0.000 1.131 203 W HN 0.499 nan 8.180 nan 0.000 0.530 204 Q N -0.540 119.170 119.800 -0.150 0.000 2.079 204 Q HA -0.283 4.057 4.340 0.000 0.000 0.200 204 Q C 2.080 178.086 176.000 0.010 0.000 0.974 204 Q CA 1.932 57.663 55.803 -0.120 0.000 0.840 204 Q CB -0.329 28.346 28.738 -0.106 0.000 0.898 204 Q HN 0.389 nan 8.270 nan 0.000 0.430 205 H N 0.117 119.119 119.070 -0.113 0.000 2.357 205 H HA -0.040 4.516 4.556 0.000 0.000 0.301 205 H C 2.085 177.526 175.328 0.187 0.000 1.082 205 H CA 1.929 58.033 56.048 0.092 0.000 1.342 205 H CB 0.105 29.914 29.762 0.078 0.000 1.389 205 H HN 0.113 nan 8.280 nan 0.000 0.511 206 R N 0.073 120.596 120.500 0.039 0.000 2.081 206 R HA -0.150 4.191 4.340 0.000 0.000 0.235 206 R C 2.303 178.581 176.300 -0.037 0.000 1.131 206 R CA 1.927 58.015 56.100 -0.020 0.000 0.960 206 R CB -0.000 30.267 30.300 -0.054 0.000 0.856 206 R HN 0.524 nan 8.270 nan 0.000 0.436 207 Q N -1.076 118.680 119.800 -0.074 0.000 2.084 207 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 207 Q C 1.756 177.770 176.000 0.024 0.000 0.978 207 Q CA 1.704 57.385 55.803 -0.202 0.000 0.844 207 Q CB -0.279 28.061 28.738 -0.664 0.000 0.898 207 Q HN 0.479 nan 8.270 nan 0.000 0.426 208 W N 1.025 122.265 121.300 -0.099 0.000 2.355 208 W HA -0.215 4.445 4.660 0.000 0.000 0.309 208 W C 1.864 178.362 176.519 -0.036 0.000 1.206 208 W CA 1.430 58.749 57.345 -0.043 0.000 1.284 208 W CB -0.419 29.011 29.460 -0.051 0.000 1.145 208 W HN -0.176 nan 8.180 nan 0.000 0.502 209 V N 1.489 121.252 119.914 -0.252 0.000 2.255 209 V HA -0.355 3.765 4.120 0.000 0.000 0.247 209 V C 2.324 178.250 176.094 -0.280 0.000 1.051 209 V CA 2.299 64.375 62.300 -0.373 0.000 1.018 209 V CB -1.057 30.638 31.823 -0.213 0.000 0.641 209 V HN 0.251 nan 8.190 nan 0.000 0.445 210 I N -0.462 119.929 120.570 -0.299 0.000 2.163 210 I HA -0.350 3.820 4.170 0.000 0.000 0.243 210 I C 2.684 178.362 176.117 -0.732 0.000 1.085 210 I CA 2.147 63.135 61.300 -0.519 0.000 1.347 210 I CB -0.340 37.340 38.000 -0.533 0.000 1.044 210 I HN 0.397 nan 8.210 nan 0.000 0.408 211 Q N 0.590 120.114 119.800 -0.461 0.000 2.016 211 Q HA -0.219 4.121 4.340 0.000 0.000 0.200 211 Q C 2.193 178.062 176.000 -0.218 0.000 0.978 211 Q CA 1.425 57.115 55.803 -0.189 0.000 0.833 211 Q CB 0.108 28.946 28.738 0.166 0.000 0.895 211 Q HN 0.320 nan 8.270 nan 0.000 0.427 212 E N -0.262 119.671 120.200 -0.446 0.000 2.118 212 E HA -0.161 4.189 4.350 0.000 0.000 0.195 212 E C 1.319 177.466 176.600 -0.755 0.000 0.992 212 E CA 1.088 57.085 56.400 -0.671 0.000 0.804 212 E CB -0.024 28.957 29.700 -1.199 0.000 0.741 212 E HN 0.413 nan 8.360 nan 0.000 0.458 213 F N -0.101 119.625 119.950 -0.374 0.000 2.653 213 F HA 0.280 4.807 4.527 0.000 0.000 0.304 213 F C 0.312 175.990 175.800 -0.202 0.000 1.092 213 F CA -0.332 57.512 58.000 -0.259 0.000 1.279 213 F CB 0.221 39.054 39.000 -0.278 0.000 1.044 213 F HN -0.275 nan 8.300 nan 0.000 0.564 214 R N 1.063 121.491 120.500 -0.121 0.000 3.264 214 R HA -0.190 4.150 4.340 0.000 0.000 0.251 214 R C -0.637 175.584 176.300 -0.133 0.000 0.971 214 R CA 0.240 56.302 56.100 -0.063 0.000 0.658 214 R CB -2.331 28.053 30.300 0.140 0.000 1.095 214 R HN 0.360 nan 8.270 nan 0.000 0.443 215 L N -0.537 120.461 121.223 -0.375 0.000 3.048 215 L HA 0.165 4.505 4.340 0.000 0.000 0.234 215 L C 1.096 177.823 176.870 -0.239 0.000 1.318 215 L CA -0.338 54.368 54.840 -0.223 0.000 1.109 215 L CB -0.171 41.771 42.059 -0.195 0.000 1.480 215 L HN 0.323 nan 8.230 nan 0.000 0.495 216 W N -0.407 120.889 121.300 -0.007 0.000 2.518 216 W HA -0.053 4.607 4.660 0.000 0.000 0.273 216 W C 1.835 178.345 176.519 -0.015 0.000 1.247 216 W CA -0.003 57.332 57.345 -0.016 0.000 1.288 216 W CB -0.055 29.373 29.460 -0.053 0.000 1.107 216 W HN 0.324 nan 8.180 nan 0.000 0.586 217 D N 0.302 120.819 120.400 0.195 0.000 2.200 217 D HA -0.234 4.406 4.640 0.000 0.000 0.192 217 D C 1.346 177.692 176.300 0.077 0.000 1.008 217 D CA 1.536 55.601 54.000 0.108 0.000 0.872 217 D CB -0.534 40.306 40.800 0.066 0.000 0.923 217 D HN 0.290 nan 8.370 nan 0.000 0.447 218 N N -0.333 118.407 118.700 0.066 0.000 2.184 218 N HA -0.019 4.722 4.740 0.000 0.000 0.206 218 N C 1.086 176.653 175.510 0.096 0.000 1.151 218 N CA -0.014 53.072 53.050 0.060 0.000 0.878 218 N CB 0.912 39.418 38.487 0.032 0.000 1.014 218 N HN 0.078 nan 8.380 nan 0.000 0.512 219 E N 1.429 121.704 120.200 0.124 0.000 2.110 219 E HA -0.073 4.277 4.350 0.000 0.000 0.193 219 E C 1.748 178.464 176.600 0.193 0.000 0.988 219 E CA 0.668 57.180 56.400 0.187 0.000 0.804 219 E CB -0.077 29.755 29.700 0.221 0.000 0.745 219 E HN 0.118 nan 8.360 nan 0.000 0.458 220 L N 0.875 122.169 121.223 0.118 0.000 2.141 220 L HA -0.128 4.212 4.340 0.000 0.000 0.209 220 L C 2.331 179.206 176.870 0.008 0.000 1.094 220 L CA 1.921 56.784 54.840 0.037 0.000 0.763 220 L CB -0.661 41.388 42.059 -0.017 0.000 0.908 220 L HN 0.284 nan 8.230 nan 0.000 0.437 221 Q N -1.958 117.867 119.800 0.043 0.000 2.079 221 Q HA -0.287 4.053 4.340 0.000 0.000 0.200 221 Q C 2.271 178.311 176.000 0.067 0.000 0.974 221 Q CA 1.888 57.709 55.803 0.031 0.000 0.840 221 Q CB -0.417 28.348 28.738 0.046 0.000 0.898 221 Q HN 0.591 nan 8.270 nan 0.000 0.430 222 Y N 0.509 120.810 120.300 0.002 0.000 2.181 222 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 222 Y C 2.022 177.934 175.900 0.021 0.000 1.146 222 Y CA 1.448 59.560 58.100 0.019 0.000 1.164 222 Y CB -0.342 38.144 38.460 0.044 0.000 0.982 222 Y HN -0.040 nan 8.280 nan 0.000 0.515 223 V N 0.549 120.465 119.914 0.004 0.000 2.287 223 V HA -0.315 3.805 4.120 0.000 0.000 0.248 223 V C 2.083 178.037 176.094 -0.233 0.000 1.053 223 V CA 2.283 64.503 62.300 -0.133 0.000 1.027 223 V CB -0.651 31.112 31.823 -0.101 0.000 0.646 223 V HN 0.392 nan 8.190 nan 0.000 0.447 224 D N -0.695 119.592 120.400 -0.188 0.000 2.123 224 D HA -0.215 4.425 4.640 0.000 0.000 0.196 224 D C 2.155 178.365 176.300 -0.150 0.000 0.992 224 D CA 1.490 55.378 54.000 -0.186 0.000 0.833 224 D CB -0.230 40.480 40.800 -0.151 0.000 0.954 224 D HN 0.550 nan 8.370 nan 0.000 0.455 225 Q N 0.303 120.013 119.800 -0.150 0.000 2.020 225 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 225 Q C 2.388 178.280 176.000 -0.180 0.000 0.982 225 Q CA 0.942 56.660 55.803 -0.142 0.000 0.838 225 Q CB -0.109 28.548 28.738 -0.135 0.000 0.899 225 Q HN 0.292 nan 8.270 nan 0.000 0.423 226 L N 0.458 121.512 121.223 -0.282 0.000 2.141 226 L HA -0.156 4.184 4.340 0.000 0.000 0.209 226 L C 2.478 179.252 176.870 -0.160 0.000 1.094 226 L CA 0.581 55.286 54.840 -0.226 0.000 0.763 226 L CB -0.358 41.548 42.059 -0.256 0.000 0.908 226 L HN 0.320 nan 8.230 nan 0.000 0.437 227 L N -0.042 121.057 121.223 -0.207 0.000 2.141 227 L HA -0.208 4.132 4.340 0.000 0.000 0.209 227 L C 2.673 179.491 176.870 -0.086 0.000 1.094 227 L CA 1.143 55.861 54.840 -0.203 0.000 0.763 227 L CB -0.348 41.511 42.059 -0.333 0.000 0.908 227 L HN 0.263 nan 8.230 nan 0.000 0.437 228 K N 0.402 120.758 120.400 -0.072 0.000 2.057 228 K HA -0.176 4.144 4.320 0.000 0.000 0.206 228 K C 1.895 178.482 176.600 -0.022 0.000 1.050 228 K CA 1.284 57.552 56.287 -0.030 0.000 0.935 228 K CB 0.119 32.601 32.500 -0.029 0.000 0.715 228 K HN 0.309 nan 8.250 nan 0.000 0.439 229 E N -0.126 120.053 120.200 -0.036 0.000 2.072 229 E HA -0.141 4.209 4.350 0.000 0.000 0.191 229 E C 0.031 176.632 176.600 0.001 0.000 0.985 229 E CA 0.883 57.272 56.400 -0.018 0.000 0.801 229 E CB 0.180 29.863 29.700 -0.028 0.000 0.750 229 E HN 0.157 nan 8.360 nan 0.000 0.452 230 D N -0.440 119.960 120.400 0.001 0.000 2.337 230 D HA 0.009 4.649 4.640 0.000 0.000 0.238 230 D C -0.058 176.272 176.300 0.050 0.000 1.331 230 D CA -0.183 53.836 54.000 0.032 0.000 0.967 230 D CB 1.389 42.214 40.800 0.041 0.000 1.382 230 D HN -0.116 nan 8.370 nan 0.000 0.549 231 V N 4.421 124.383 119.914 0.079 0.000 3.026 231 V HA -0.060 4.060 4.120 0.000 0.000 0.265 231 V C 1.680 177.973 176.094 0.332 0.000 1.121 231 V CA 1.531 63.932 62.300 0.169 0.000 1.142 231 V CB -0.309 31.605 31.823 0.151 0.000 0.730 231 V HN 0.396 nan 8.190 nan 0.000 0.503 232 R N 0.255 120.876 120.500 0.202 0.000 2.317 232 R HA 0.127 4.467 4.340 0.000 0.000 0.208 232 R C 0.728 177.137 176.300 0.181 0.000 0.914 232 R CA -0.157 56.049 56.100 0.177 0.000 1.060 232 R CB -0.161 30.201 30.300 0.103 0.000 1.015 232 R HN 0.347 nan 8.270 nan 0.000 0.498 233 N N 1.746 120.554 118.700 0.180 0.000 2.400 233 N HA -0.062 4.678 4.740 0.000 0.000 0.267 233 N C 0.371 175.984 175.510 0.173 0.000 1.208 233 N CA 0.233 53.355 53.050 0.119 0.000 0.951 233 N CB 0.580 39.100 38.487 0.054 0.000 1.227 233 N HN 0.029 nan 8.380 nan 0.000 0.488 234 N N 1.746 120.523 118.700 0.130 0.000 2.289 234 N HA -0.083 4.657 4.740 0.000 0.000 0.184 234 N C 1.095 176.583 175.510 -0.036 0.000 1.016 234 N CA 1.138 54.255 53.050 0.112 0.000 0.872 234 N CB 0.250 38.758 38.487 0.035 0.000 0.973 234 N HN 0.378 nan 8.380 nan 0.000 0.433 235 S N -1.023 114.560 115.700 -0.195 0.000 2.399 235 S HA -0.058 4.412 4.470 0.000 0.000 0.231 235 S C 1.904 176.000 174.600 -0.840 0.000 1.022 235 S CA 0.874 58.717 58.200 -0.595 0.000 0.983 235 S CB -0.127 62.612 63.200 -0.769 0.000 0.803 235 S HN 0.184 nan 8.310 nan 0.000 0.480 236 V N -0.306 119.283 119.914 -0.543 0.000 2.453 236 V HA -0.096 4.024 4.120 0.000 0.000 0.247 236 V C 1.794 177.635 176.094 -0.422 0.000 1.048 236 V CA 1.132 63.117 62.300 -0.525 0.000 1.049 236 V CB -0.764 30.848 31.823 -0.351 0.000 0.672 236 V HN 0.566 nan 8.190 nan 0.000 0.457 237 W N 0.619 121.755 121.300 -0.273 0.000 2.388 237 W HA -0.109 4.551 4.660 0.000 0.000 0.294 237 W C 2.492 178.907 176.519 -0.173 0.000 1.212 237 W CA 1.540 58.720 57.345 -0.274 0.000 1.271 237 W CB -0.512 28.810 29.460 -0.230 0.000 1.126 237 W HN 0.296 nan 8.180 nan 0.000 0.535 238 N N 0.223 118.937 118.700 0.023 0.000 2.188 238 N HA -0.238 4.502 4.740 0.000 0.000 0.184 238 N C 1.734 177.269 175.510 0.042 0.000 1.018 238 N CA 1.629 54.693 53.050 0.022 0.000 0.858 238 N CB -0.278 38.138 38.487 -0.117 0.000 0.989 238 N HN 0.010 nan 8.380 nan 0.000 0.426 239 Q N 0.703 120.410 119.800 -0.154 0.000 2.119 239 Q HA -0.028 4.312 4.340 0.000 0.000 0.201 239 Q C 2.069 178.174 176.000 0.176 0.000 0.972 239 Q CA 1.282 57.080 55.803 -0.008 0.000 0.847 239 Q CB -0.218 28.407 28.738 -0.188 0.000 0.903 239 Q HN 0.346 nan 8.270 nan 0.000 0.433 240 R N -1.031 119.491 120.500 0.036 0.000 2.083 240 R HA -0.207 4.133 4.340 0.000 0.000 0.237 240 R C 2.325 178.781 176.300 0.260 0.000 1.137 240 R CA 1.646 57.767 56.100 0.036 0.000 0.951 240 R CB -0.457 29.711 30.300 -0.221 0.000 0.851 240 R HN 0.487 nan 8.270 nan 0.000 0.434 241 H N -0.446 118.818 119.070 0.325 0.000 2.389 241 H HA -0.167 4.389 4.556 0.000 0.000 0.299 241 H C 1.793 177.361 175.328 0.401 0.000 1.081 241 H CA 1.820 58.175 56.048 0.511 0.000 1.345 241 H CB -0.184 29.870 29.762 0.487 0.000 1.393 241 H HN 0.244 nan 8.280 nan 0.000 0.520 242 F N 1.090 121.245 119.950 0.342 0.000 2.075 242 F HA -0.199 4.328 4.527 0.000 0.000 0.297 242 F C 2.425 178.373 175.800 0.245 0.000 1.113 242 F CA 1.499 59.675 58.000 0.293 0.000 1.218 242 F CB -0.780 38.375 39.000 0.259 0.000 0.984 242 F HN -0.063 nan 8.300 nan 0.000 0.472 243 V N 1.092 121.154 119.914 0.247 0.000 2.255 243 V HA -0.332 3.788 4.120 0.000 0.000 0.247 243 V C 2.475 178.459 176.094 -0.183 0.000 1.051 243 V CA 2.342 64.709 62.300 0.111 0.000 1.018 243 V CB -0.725 31.227 31.823 0.215 0.000 0.641 243 V HN 0.394 nan 8.190 nan 0.000 0.445 244 I N 1.106 121.577 120.570 -0.166 0.000 2.179 244 I HA -0.226 3.944 4.170 0.000 0.000 0.242 244 I C 2.658 178.481 176.117 -0.490 0.000 1.088 244 I CA 1.872 62.937 61.300 -0.390 0.000 1.357 244 I CB -0.560 37.109 38.000 -0.551 0.000 1.051 244 I HN 0.472 nan 8.210 nan 0.000 0.409 245 S N 0.392 115.884 115.700 -0.347 0.000 2.442 245 S HA -0.104 4.366 4.470 0.000 0.000 0.236 245 S C 1.541 175.951 174.600 -0.317 0.000 1.007 245 S CA 0.991 59.047 58.200 -0.240 0.000 0.965 245 S CB -0.460 62.710 63.200 -0.049 0.000 0.773 245 S HN 0.463 nan 8.310 nan 0.000 0.504 246 N N 1.187 119.578 118.700 -0.515 0.000 2.280 246 N HA 0.085 4.825 4.740 0.000 0.000 0.192 246 N C 1.217 176.192 175.510 -0.892 0.000 1.109 246 N CA 1.141 53.747 53.050 -0.741 0.000 0.855 246 N CB 0.539 38.348 38.487 -1.130 0.000 0.974 246 N HN 0.802 nan 8.380 nan 0.000 0.482 247 T N -2.125 112.011 114.554 -0.697 0.000 3.556 247 T HA -0.015 4.335 4.350 0.000 0.000 0.204 247 T C 2.026 176.503 174.700 -0.371 0.000 0.896 247 T CA 0.900 62.657 62.100 -0.571 0.000 1.380 247 T CB -0.728 67.854 68.868 -0.477 0.000 1.584 247 T HN 0.029 nan 8.240 nan 0.000 0.411 248 T N -0.652 113.707 114.554 -0.325 0.000 3.014 248 T HA 0.448 4.798 4.350 0.000 0.000 0.263 248 T C 1.436 175.984 174.700 -0.254 0.000 1.078 248 T CA 0.701 62.648 62.100 -0.256 0.000 1.135 248 T CB -1.150 67.576 68.868 -0.235 0.000 0.895 248 T HN 1.582 nan 8.240 nan 0.000 0.480 249 G N 0.370 108.970 108.800 -0.333 0.000 2.795 249 G HA2 -0.165 3.795 3.960 0.000 0.000 0.664 249 G HA3 -0.165 3.795 3.960 0.000 0.000 0.664 249 G C -0.246 174.458 174.900 -0.326 0.000 1.381 249 G CA -0.198 44.746 45.100 -0.260 0.000 0.853 249 G HN 0.344 nan 8.290 nan 0.000 0.545 250 Y N 0.270 120.512 120.300 -0.097 0.000 2.458 250 Y HA 0.293 4.843 4.550 0.000 0.000 0.256 250 Y C 2.780 178.661 175.900 -0.032 0.000 1.159 250 Y CA 0.975 59.033 58.100 -0.070 0.000 1.261 250 Y CB 0.828 39.242 38.460 -0.077 0.000 1.119 250 Y HN 0.447 nan 8.280 nan 0.000 0.524 251 S N -0.512 115.238 115.700 0.084 0.000 2.387 251 S HA -0.166 4.304 4.470 0.000 0.000 0.226 251 S C 0.496 175.120 174.600 0.039 0.000 1.026 251 S CA 0.611 58.849 58.200 0.063 0.000 0.972 251 S CB -0.380 62.841 63.200 0.035 0.000 0.814 251 S HN 0.454 nan 8.310 nan 0.000 0.477 252 D N 1.258 121.657 120.400 -0.000 0.000 2.402 252 D HA 0.015 4.655 4.640 0.000 0.000 0.268 252 D C 1.181 177.487 176.300 0.010 0.000 1.294 252 D CA 0.104 54.096 54.000 -0.013 0.000 0.945 252 D CB 0.446 41.214 40.800 -0.054 0.000 1.112 252 D HN 0.102 nan 8.370 nan 0.000 0.517 253 R N 3.241 123.757 120.500 0.027 0.000 2.117 253 R HA -0.224 4.116 4.340 0.000 0.000 0.243 253 R C 2.015 178.333 176.300 0.029 0.000 1.143 253 R CA 1.372 57.499 56.100 0.044 0.000 0.968 253 R CB -0.275 30.053 30.300 0.047 0.000 0.863 253 R HN 0.557 nan 8.270 nan 0.000 0.444 254 A N 0.591 123.416 122.820 0.009 0.000 1.930 254 A HA -0.096 4.224 4.320 0.000 0.000 0.217 254 A C 2.369 179.949 177.584 -0.006 0.000 1.175 254 A CA 1.276 53.314 52.037 0.000 0.000 0.627 254 A CB -0.380 18.613 19.000 -0.012 0.000 0.815 254 A HN 0.110 nan 8.150 nan 0.000 0.443 255 V N -0.303 119.597 119.914 -0.023 0.000 2.270 255 V HA -0.211 3.909 4.120 0.000 0.000 0.245 255 V C 2.459 178.560 176.094 0.013 0.000 1.043 255 V CA 1.860 64.133 62.300 -0.046 0.000 1.014 255 V CB -0.843 30.905 31.823 -0.126 0.000 0.645 255 V HN 0.573 nan 8.190 nan 0.000 0.447 256 L N 0.796 122.052 121.223 0.054 0.000 2.013 256 L HA -0.241 4.099 4.340 0.000 0.000 0.212 256 L C 2.510 179.414 176.870 0.057 0.000 1.073 256 L CA 2.734 57.639 54.840 0.109 0.000 0.753 256 L CB -0.835 41.281 42.059 0.094 0.000 0.890 256 L HN 0.564 nan 8.230 nan 0.000 0.432 257 E N -0.305 119.917 120.200 0.037 0.000 2.049 257 E HA -0.307 4.043 4.350 0.000 0.000 0.198 257 E C 2.466 179.089 176.600 0.039 0.000 1.007 257 E CA 1.927 58.342 56.400 0.025 0.000 0.809 257 E CB -0.470 29.246 29.700 0.026 0.000 0.749 257 E HN 0.457 nan 8.360 nan 0.000 0.450 258 R N 0.008 120.534 120.500 0.042 0.000 2.083 258 R HA -0.190 4.150 4.340 0.000 0.000 0.237 258 R C 2.084 178.452 176.300 0.114 0.000 1.137 258 R CA 1.786 57.918 56.100 0.054 0.000 0.951 258 R CB -0.193 30.117 30.300 0.016 0.000 0.851 258 R HN 0.227 nan 8.270 nan 0.000 0.434 259 E N 0.127 120.410 120.200 0.139 0.000 2.051 259 E HA -0.140 4.210 4.350 0.000 0.000 0.192 259 E C 2.096 178.857 176.600 0.268 0.000 0.991 259 E CA 1.276 57.834 56.400 0.265 0.000 0.799 259 E CB -0.318 29.585 29.700 0.337 0.000 0.748 259 E HN 0.209 nan 8.360 nan 0.000 0.449 260 V N 1.865 121.849 119.914 0.116 0.000 2.427 260 V HA -0.231 3.889 4.120 0.000 0.000 0.248 260 V C 2.467 178.575 176.094 0.023 0.000 1.051 260 V CA 1.429 63.743 62.300 0.024 0.000 1.048 260 V CB -0.429 31.350 31.823 -0.073 0.000 0.666 260 V HN 0.194 nan 8.190 nan 0.000 0.456 261 Q N -0.755 119.076 119.800 0.051 0.000 2.050 261 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 261 Q C 2.156 178.195 176.000 0.064 0.000 0.980 261 Q CA 2.230 58.053 55.803 0.034 0.000 0.840 261 Q CB -0.638 28.130 28.738 0.050 0.000 0.898 261 Q HN 0.779 nan 8.270 nan 0.000 0.424 262 Y N 1.745 122.060 120.300 0.025 0.000 2.128 262 Y HA -0.246 4.304 4.550 0.000 0.000 0.284 262 Y C 2.289 178.236 175.900 0.077 0.000 1.154 262 Y CA 2.183 60.312 58.100 0.048 0.000 1.149 262 Y CB -0.442 38.063 38.460 0.075 0.000 0.976 262 Y HN 0.092 nan 8.280 nan 0.000 0.505 263 T N 1.293 115.922 114.554 0.124 0.000 2.708 263 T HA -0.183 4.167 4.350 0.000 0.000 0.266 263 T C 2.052 176.604 174.700 -0.246 0.000 1.037 263 T CA 1.761 63.869 62.100 0.012 0.000 1.146 263 T CB -0.603 68.367 68.868 0.169 0.000 0.865 263 T HN 0.323 nan 8.240 nan 0.000 0.435 264 L N 0.696 121.778 121.223 -0.234 0.000 2.131 264 L HA -0.098 4.242 4.340 0.000 0.000 0.210 264 L C 2.827 179.518 176.870 -0.299 0.000 1.092 264 L CA 1.124 55.771 54.840 -0.321 0.000 0.759 264 L CB -0.418 41.493 42.059 -0.247 0.000 0.903 264 L HN 0.193 nan 8.230 nan 0.000 0.435 265 E N 0.002 120.058 120.200 -0.239 0.000 2.072 265 E HA -0.193 4.157 4.350 0.000 0.000 0.191 265 E C 2.186 178.635 176.600 -0.251 0.000 0.985 265 E CA 1.309 57.578 56.400 -0.218 0.000 0.801 265 E CB 0.010 29.611 29.700 -0.166 0.000 0.750 265 E HN 0.188 nan 8.360 nan 0.000 0.452 266 M N -0.112 119.295 119.600 -0.322 0.000 2.132 266 M HA -0.043 4.437 4.480 0.000 0.000 0.263 266 M C 2.370 178.531 176.300 -0.231 0.000 1.065 266 M CA 1.083 56.230 55.300 -0.255 0.000 1.122 266 M CB -0.802 31.669 32.600 -0.214 0.000 1.365 266 M HN 0.181 nan 8.290 nan 0.000 0.411 267 I N 0.063 120.419 120.570 -0.356 0.000 2.264 267 I HA -0.336 3.834 4.170 0.000 0.000 0.248 267 I C 2.311 178.268 176.117 -0.266 0.000 1.111 267 I CA 1.291 62.332 61.300 -0.431 0.000 1.382 267 I CB -0.336 37.184 38.000 -0.800 0.000 1.060 267 I HN 0.346 nan 8.210 nan 0.000 0.418 268 K N 0.186 120.403 120.400 -0.305 0.000 2.057 268 K HA -0.161 4.159 4.320 0.000 0.000 0.206 268 K C 1.992 178.547 176.600 -0.076 0.000 1.050 268 K CA 1.140 57.219 56.287 -0.348 0.000 0.935 268 K CB -0.155 32.127 32.500 -0.364 0.000 0.715 268 K HN 0.110 nan 8.250 nan 0.000 0.439 269 L N 0.227 121.412 121.223 -0.063 0.000 2.093 269 L HA -0.089 4.251 4.340 0.000 0.000 0.208 269 L C 0.812 177.714 176.870 0.053 0.000 1.085 269 L CA 1.404 56.249 54.840 0.008 0.000 0.755 269 L CB 0.039 42.085 42.059 -0.022 0.000 0.904 269 L HN -0.105 nan 8.230 nan 0.000 0.435 270 V N 0.376 120.314 119.914 0.039 0.000 2.554 270 V HA 0.206 4.327 4.120 0.000 0.000 0.258 270 V C -1.573 174.590 176.094 0.115 0.000 0.919 270 V CA -0.777 61.579 62.300 0.094 0.000 0.910 270 V CB 1.060 32.931 31.823 0.079 0.000 1.100 270 V HN 0.047 nan 8.190 nan 0.000 0.491 271 P HA -0.173 nan 4.420 nan 0.000 0.220 271 P C 0.745 178.157 177.300 0.186 0.000 1.144 271 P CA 1.523 64.728 63.100 0.174 0.000 0.800 271 P CB 0.231 32.015 31.700 0.140 0.000 0.772 272 H N -2.003 117.257 119.070 0.317 0.000 2.529 272 H HA 0.139 4.695 4.556 0.000 0.000 0.277 272 H C 0.628 176.098 175.328 0.236 0.000 1.004 272 H CA -0.333 55.932 56.048 0.362 0.000 1.167 272 H CB -0.481 29.440 29.762 0.264 0.000 1.445 272 H HN 0.035 nan 8.280 nan 0.000 0.554 273 N N 1.550 120.375 118.700 0.209 0.000 2.415 273 N HA -0.070 4.670 4.740 0.000 0.000 0.250 273 N C 1.086 176.541 175.510 -0.092 0.000 1.127 273 N CA 0.130 53.211 53.050 0.051 0.000 0.945 273 N CB 0.600 39.102 38.487 0.024 0.000 1.196 273 N HN 0.368 nan 8.380 nan 0.000 0.499 274 E N 2.152 122.165 120.200 -0.310 0.000 2.160 274 E HA -0.190 4.160 4.350 0.000 0.000 0.195 274 E C 0.872 177.297 176.600 -0.291 0.000 0.991 274 E CA 0.982 57.053 56.400 -0.549 0.000 0.810 274 E CB 0.231 29.618 29.700 -0.522 0.000 0.742 274 E HN 0.644 nan 8.360 nan 0.000 0.466 275 S N 0.159 115.677 115.700 -0.303 0.000 2.356 275 S HA -0.182 4.288 4.470 0.000 0.000 0.223 275 S C 2.014 176.111 174.600 -0.838 0.000 1.032 275 S CA 1.065 58.973 58.200 -0.486 0.000 1.005 275 S CB -0.260 62.641 63.200 -0.498 0.000 0.867 275 S HN 0.502 nan 8.310 nan 0.000 0.449 276 A N 0.298 122.546 122.820 -0.953 0.000 1.933 276 A HA -0.131 4.189 4.320 0.000 0.000 0.218 276 A C 1.839 179.070 177.584 -0.587 0.000 1.175 276 A CA 1.333 52.716 52.037 -1.090 0.000 0.628 276 A CB -1.005 17.529 19.000 -0.776 0.000 0.814 276 A HN 0.682 nan 8.150 nan 0.000 0.444 277 W N 0.342 121.429 121.300 -0.355 0.000 2.358 277 W HA -0.128 4.532 4.660 0.000 0.000 0.303 277 W C 2.125 178.613 176.519 -0.051 0.000 1.208 277 W CA 1.152 58.409 57.345 -0.146 0.000 1.274 277 W CB -0.279 29.096 29.460 -0.143 0.000 1.138 277 W HN 0.323 nan 8.180 nan 0.000 0.515 278 N N -0.879 117.863 118.700 0.069 0.000 2.188 278 N HA -0.218 4.522 4.740 0.000 0.000 0.184 278 N C 1.351 176.881 175.510 0.033 0.000 1.018 278 N CA 1.358 54.428 53.050 0.035 0.000 0.858 278 N CB -1.106 37.361 38.487 -0.033 0.000 0.989 278 N HN 0.196 nan 8.380 nan 0.000 0.426 279 Y N 1.315 121.509 120.300 -0.176 0.000 2.163 279 Y HA -0.085 4.465 4.550 0.000 0.000 0.288 279 Y C 2.212 178.100 175.900 -0.022 0.000 1.136 279 Y CA 0.928 58.975 58.100 -0.088 0.000 1.147 279 Y CB -0.647 37.735 38.460 -0.130 0.000 0.987 279 Y HN -0.006 nan 8.280 nan 0.000 0.509 280 L N 1.127 122.317 121.223 -0.055 0.000 2.012 280 L HA -0.221 4.119 4.340 0.000 0.000 0.210 280 L C 2.455 179.360 176.870 0.057 0.000 1.073 280 L CA 2.510 57.310 54.840 -0.066 0.000 0.748 280 L CB -0.898 41.117 42.059 -0.073 0.000 0.891 280 L HN 0.276 nan 8.230 nan 0.000 0.431 281 K N -1.031 119.496 120.400 0.211 0.000 2.097 281 K HA -0.081 4.239 4.320 0.000 0.000 0.205 281 K C 2.009 178.560 176.600 -0.082 0.000 1.050 281 K CA 1.229 57.545 56.287 0.049 0.000 0.938 281 K CB -0.604 31.833 32.500 -0.106 0.000 0.718 281 K HN 0.467 nan 8.250 nan 0.000 0.442 282 G N 1.985 110.717 108.800 -0.112 0.000 2.440 282 G HA2 -0.244 3.716 3.960 0.000 0.000 0.218 282 G HA3 -0.244 3.716 3.960 0.000 0.000 0.218 282 G C 1.490 176.253 174.900 -0.227 0.000 1.154 282 G CA 1.211 46.215 45.100 -0.161 0.000 0.767 282 G HN 0.543 nan 8.290 nan 0.000 0.552 283 I N -2.322 118.021 120.570 -0.378 0.000 3.059 283 I HA 0.247 4.417 4.170 0.000 0.000 0.270 283 I C 2.059 178.002 176.117 -0.290 0.000 1.238 283 I CA 0.721 61.725 61.300 -0.493 0.000 1.478 283 I CB -0.069 37.451 38.000 -0.800 0.000 1.097 283 I HN 0.094 nan 8.210 nan 0.000 0.455 284 L N 0.957 122.069 121.223 -0.185 0.000 2.470 284 L HA 0.068 4.408 4.340 0.000 0.000 0.219 284 L C 2.745 179.636 176.870 0.035 0.000 1.071 284 L CA 0.427 55.206 54.840 -0.101 0.000 0.850 284 L CB -0.437 41.541 42.059 -0.136 0.000 1.040 284 L HN 0.301 nan 8.230 nan 0.000 0.475 285 Q N 0.115 119.905 119.800 -0.017 0.000 2.226 285 Q HA -0.237 4.104 4.340 0.000 0.000 0.204 285 Q C 1.088 177.100 176.000 0.021 0.000 0.975 285 Q CA 1.765 57.565 55.803 -0.005 0.000 0.866 285 Q CB -0.241 28.462 28.738 -0.058 0.000 0.915 285 Q HN 0.325 nan 8.270 nan 0.000 0.440 286 D N 0.922 121.332 120.400 0.016 0.000 2.084 286 D HA -0.097 4.543 4.640 0.000 0.000 0.194 286 D C 1.895 178.228 176.300 0.055 0.000 0.990 286 D CA 0.990 55.008 54.000 0.029 0.000 0.826 286 D CB 0.049 40.862 40.800 0.022 0.000 0.971 286 D HN 0.171 nan 8.370 nan 0.000 0.453 287 R N -0.234 120.325 120.500 0.099 0.000 2.236 287 R HA 0.224 4.564 4.340 0.000 0.000 0.208 287 R C 0.719 177.064 176.300 0.075 0.000 1.036 287 R CA 0.702 56.864 56.100 0.102 0.000 1.001 287 R CB -0.330 30.074 30.300 0.173 0.000 0.896 287 R HN 0.212 nan 8.270 nan 0.000 0.464 288 G N 0.339 109.206 108.800 0.112 0.000 3.367 288 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 288 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 288 G C 0.410 175.405 174.900 0.157 0.000 1.146 288 G CA -0.677 44.472 45.100 0.081 0.000 0.913 288 G HN 0.114 nan 8.290 nan 0.000 0.554 289 L N 1.697 123.010 121.223 0.149 0.000 2.083 289 L HA -0.130 4.210 4.340 0.000 0.000 0.209 289 L C 3.149 180.146 176.870 0.212 0.000 1.083 289 L CA 2.231 57.207 54.840 0.226 0.000 0.752 289 L CB -0.474 41.663 42.059 0.130 0.000 0.899 289 L HN 0.890 nan 8.230 nan 0.000 0.433 290 S N -0.270 115.489 115.700 0.099 0.000 2.447 290 S HA -0.238 4.232 4.470 0.000 0.000 0.233 290 S C 2.023 176.611 174.600 -0.019 0.000 1.006 290 S CA 0.750 58.983 58.200 0.055 0.000 0.957 290 S CB -0.498 62.720 63.200 0.029 0.000 0.773 290 S HN 0.412 nan 8.310 nan 0.000 0.507 291 R N 0.326 120.749 120.500 -0.128 0.000 2.293 291 R HA -0.044 4.296 4.340 0.000 0.000 0.219 291 R C -0.509 175.444 176.300 -0.577 0.000 1.091 291 R CA 0.766 56.635 56.100 -0.385 0.000 1.004 291 R CB -0.106 29.869 30.300 -0.542 0.000 0.865 291 R HN 0.584 nan 8.270 nan 0.000 0.469 292 Y N 0.630 120.951 120.300 0.034 0.000 2.919 292 Y HA 0.304 4.854 4.550 0.000 0.000 0.341 292 Y C -1.541 174.380 175.900 0.035 0.000 1.045 292 Y CA -2.544 55.576 58.100 0.034 0.000 1.218 292 Y CB 1.398 39.881 38.460 0.039 0.000 1.137 292 Y HN 0.048 nan 8.280 nan 0.000 0.577 293 P HA -0.218 nan 4.420 nan 0.000 0.216 293 P C 0.638 177.989 177.300 0.085 0.000 1.153 293 P CA 1.604 64.751 63.100 0.079 0.000 0.858 293 P CB 0.576 32.303 31.700 0.044 0.000 0.789 294 N N -0.370 118.383 118.700 0.088 0.000 2.381 294 N HA -0.085 4.655 4.740 0.000 0.000 0.182 294 N C 1.808 177.348 175.510 0.050 0.000 1.025 294 N CA 0.348 53.435 53.050 0.062 0.000 0.888 294 N CB -1.081 37.437 38.487 0.052 0.000 0.965 294 N HN 0.105 nan 8.380 nan 0.000 0.438 295 L N 1.020 122.287 121.223 0.074 0.000 1.971 295 L HA -0.141 4.199 4.340 0.000 0.000 0.215 295 L C 2.076 178.956 176.870 0.017 0.000 1.072 295 L CA 1.368 56.230 54.840 0.035 0.000 0.758 295 L CB -1.087 41.027 42.059 0.093 0.000 0.889 295 L HN 0.120 nan 8.230 nan 0.000 0.433 296 L N 0.390 121.645 121.223 0.053 0.000 1.990 296 L HA -0.285 4.055 4.340 0.000 0.000 0.213 296 L C 2.303 179.191 176.870 0.030 0.000 1.072 296 L CA 2.166 57.029 54.840 0.038 0.000 0.755 296 L CB -1.421 40.677 42.059 0.064 0.000 0.889 296 L HN 0.470 nan 8.230 nan 0.000 0.432 297 N N -0.112 118.611 118.700 0.039 0.000 2.036 297 N HA -0.244 4.497 4.740 0.000 0.000 0.195 297 N C 1.780 177.299 175.510 0.015 0.000 1.037 297 N CA 2.008 55.078 53.050 0.033 0.000 0.855 297 N CB -0.603 37.903 38.487 0.032 0.000 1.033 297 N HN 0.609 nan 8.380 nan 0.000 0.423 298 Q N 0.384 120.183 119.800 -0.002 0.000 2.181 298 Q HA -0.034 4.306 4.340 0.000 0.000 0.205 298 Q C 2.230 178.208 176.000 -0.035 0.000 0.980 298 Q CA 0.811 56.599 55.803 -0.025 0.000 0.862 298 Q CB -0.156 28.553 28.738 -0.047 0.000 0.905 298 Q HN 0.413 nan 8.270 nan 0.000 0.429 299 L N 0.105 121.306 121.223 -0.036 0.000 2.072 299 L HA -0.150 4.190 4.340 0.000 0.000 0.205 299 L C 2.264 179.145 176.870 0.019 0.000 1.079 299 L CA 0.725 55.552 54.840 -0.021 0.000 0.752 299 L CB -0.357 41.679 42.059 -0.039 0.000 0.906 299 L HN 0.255 nan 8.230 nan 0.000 0.436 300 L N -0.282 120.953 121.223 0.021 0.000 2.127 300 L HA -0.239 4.101 4.340 0.000 0.000 0.211 300 L C 2.043 178.936 176.870 0.037 0.000 1.089 300 L CA 0.949 55.811 54.840 0.035 0.000 0.757 300 L CB -0.605 41.481 42.059 0.046 0.000 0.899 300 L HN 0.298 nan 8.230 nan 0.000 0.434 301 D N 0.003 120.420 120.400 0.029 0.000 2.264 301 D HA -0.109 4.531 4.640 0.000 0.000 0.208 301 D C 2.273 178.610 176.300 0.060 0.000 0.966 301 D CA 1.059 55.080 54.000 0.034 0.000 0.864 301 D CB 0.065 40.877 40.800 0.019 0.000 0.933 301 D HN 0.358 nan 8.370 nan 0.000 0.499 302 L N 0.445 121.709 121.223 0.067 0.000 2.341 302 L HA -0.044 4.296 4.340 0.000 0.000 0.214 302 L C 2.397 179.354 176.870 0.145 0.000 1.115 302 L CA 0.218 55.141 54.840 0.138 0.000 0.820 302 L CB -0.183 41.933 42.059 0.095 0.000 0.944 302 L HN -0.102 nan 8.230 nan 0.000 0.452 303 Q N 0.439 120.290 119.800 0.084 0.000 2.103 303 Q HA -0.253 4.087 4.340 0.000 0.000 0.213 303 Q C -0.116 175.909 176.000 0.042 0.000 1.008 303 Q CA 2.330 58.164 55.803 0.052 0.000 0.879 303 Q CB -1.605 27.153 28.738 0.034 0.000 0.946 303 Q HN 0.458 nan 8.270 nan 0.000 0.413 304 P HA -0.095 nan 4.420 nan 0.000 0.212 304 P C 1.223 178.517 177.300 -0.010 0.000 1.180 304 P CA 1.993 65.103 63.100 0.016 0.000 0.906 304 P CB -0.127 31.584 31.700 0.018 0.000 0.782 305 S N -3.162 112.519 115.700 -0.032 0.000 2.572 305 S HA 0.139 4.609 4.470 0.000 0.000 0.228 305 S C 0.256 174.594 174.600 -0.437 0.000 0.963 305 S CA -0.093 57.989 58.200 -0.197 0.000 0.939 305 S CB -0.961 62.091 63.200 -0.246 0.000 0.804 305 S HN 0.243 nan 8.310 nan 0.000 0.480 306 H N 0.038 119.123 119.070 0.025 0.000 3.192 306 H HA 0.410 4.966 4.556 0.000 0.000 0.247 306 H C -0.037 175.298 175.328 0.010 0.000 1.203 306 H CA -0.293 55.770 56.048 0.026 0.000 0.973 306 H CB 0.330 30.115 29.762 0.038 0.000 2.500 306 H HN 0.275 nan 8.280 nan 0.000 0.678 307 S N 1.332 117.071 115.700 0.065 0.000 2.589 307 S HA 0.538 5.008 4.470 0.000 0.000 0.265 307 S C 0.289 174.840 174.600 -0.082 0.000 1.342 307 S CA 0.362 58.563 58.200 0.003 0.000 1.005 307 S CB 0.476 63.672 63.200 -0.006 0.000 0.909 307 S HN 0.563 nan 8.310 nan 0.000 0.555 308 S N 1.830 117.441 115.700 -0.150 0.000 2.611 308 S HA 0.405 4.875 4.470 0.000 0.000 0.270 308 S C -2.938 171.458 174.600 -0.340 0.000 1.131 308 S CA -0.976 57.092 58.200 -0.220 0.000 0.826 308 S CB 0.868 63.848 63.200 -0.366 0.000 1.095 308 S HN 0.370 nan 8.310 nan 0.000 0.461 309 P HA 0.047 nan 4.420 nan 0.000 0.222 309 P C 0.663 177.636 177.300 -0.546 0.000 1.147 309 P CA 1.036 63.847 63.100 -0.482 0.000 0.790 309 P CB -0.247 31.152 31.700 -0.501 0.000 0.780 310 Y N -1.070 118.977 120.300 -0.421 0.000 2.153 310 Y HA -0.109 4.441 4.550 0.000 0.000 0.289 310 Y C 2.411 177.714 175.900 -0.995 0.000 1.127 310 Y CA 0.395 58.041 58.100 -0.758 0.000 1.131 310 Y CB -1.067 36.600 38.460 -1.321 0.000 0.995 310 Y HN -0.154 nan 8.280 nan 0.000 0.505 311 L N 0.223 120.865 121.223 -0.969 0.000 2.012 311 L HA -0.250 4.090 4.340 0.000 0.000 0.210 311 L C 2.076 178.792 176.870 -0.256 0.000 1.073 311 L CA 1.636 56.085 54.840 -0.653 0.000 0.748 311 L CB -0.392 41.528 42.059 -0.232 0.000 0.891 311 L HN 0.260 nan 8.230 nan 0.000 0.431 312 I N -0.272 120.149 120.570 -0.248 0.000 2.252 312 I HA -0.260 3.910 4.170 0.000 0.000 0.245 312 I C 2.742 178.755 176.117 -0.174 0.000 1.102 312 I CA 1.056 62.240 61.300 -0.192 0.000 1.385 312 I CB -0.611 37.241 38.000 -0.246 0.000 1.064 312 I HN 0.319 nan 8.210 nan 0.000 0.414 313 A N 0.542 123.268 122.820 -0.157 0.000 1.933 313 A HA -0.232 4.088 4.320 0.000 0.000 0.218 313 A C 2.274 179.938 177.584 0.133 0.000 1.175 313 A CA 1.358 53.416 52.037 0.036 0.000 0.628 313 A CB -0.992 18.168 19.000 0.266 0.000 0.814 313 A HN 0.423 nan 8.150 nan 0.000 0.444 314 F N 0.395 120.318 119.950 -0.045 0.000 2.134 314 F HA -0.140 4.387 4.527 0.000 0.000 0.299 314 F C 2.036 177.802 175.800 -0.056 0.000 1.097 314 F CA 1.498 59.508 58.000 0.017 0.000 1.264 314 F CB -0.097 38.960 39.000 0.096 0.000 1.001 314 F HN 0.130 nan 8.300 nan 0.000 0.479 315 L N -0.668 120.630 121.223 0.126 0.000 2.042 315 L HA -0.274 4.066 4.340 0.000 0.000 0.210 315 L C 2.270 178.927 176.870 -0.354 0.000 1.076 315 L CA 1.103 55.830 54.840 -0.187 0.000 0.749 315 L CB -0.951 40.983 42.059 -0.209 0.000 0.893 315 L HN 0.020 nan 8.230 nan 0.000 0.432 316 V N -0.403 119.459 119.914 -0.088 0.000 2.407 316 V HA -0.270 3.850 4.120 0.000 0.000 0.248 316 V C 2.072 178.208 176.094 0.071 0.000 1.055 316 V CA 1.776 64.115 62.300 0.065 0.000 1.049 316 V CB -0.573 31.337 31.823 0.144 0.000 0.662 316 V HN 0.444 nan 8.190 nan 0.000 0.455 317 D N 0.103 120.513 120.400 0.017 0.000 2.144 317 D HA -0.081 4.559 4.640 0.000 0.000 0.200 317 D C 2.119 178.398 176.300 -0.035 0.000 0.978 317 D CA 1.232 55.212 54.000 -0.033 0.000 0.833 317 D CB -0.084 40.592 40.800 -0.207 0.000 0.961 317 D HN 0.397 nan 8.370 nan 0.000 0.470 318 I N 0.090 120.626 120.570 -0.057 0.000 2.179 318 I HA -0.284 3.886 4.170 0.000 0.000 0.242 318 I C 2.302 178.439 176.117 0.033 0.000 1.088 318 I CA 1.063 62.353 61.300 -0.016 0.000 1.357 318 I CB -0.404 37.577 38.000 -0.032 0.000 1.051 318 I HN 0.044 nan 8.210 nan 0.000 0.409 319 Y N 0.804 121.144 120.300 0.066 0.000 2.128 319 Y HA -0.314 4.236 4.550 0.000 0.000 0.284 319 Y C 2.755 178.665 175.900 0.017 0.000 1.154 319 Y CA 1.258 59.378 58.100 0.034 0.000 1.149 319 Y CB -0.296 38.183 38.460 0.032 0.000 0.976 319 Y HN 0.221 nan 8.280 nan 0.000 0.505 320 E N 0.625 120.943 120.200 0.198 0.000 2.097 320 E HA -0.304 4.046 4.350 0.000 0.000 0.196 320 E C 1.575 178.230 176.600 0.093 0.000 1.000 320 E CA 1.855 58.340 56.400 0.142 0.000 0.804 320 E CB -0.143 29.628 29.700 0.120 0.000 0.740 320 E HN 0.391 nan 8.360 nan 0.000 0.454 321 D N -0.750 119.692 120.400 0.071 0.000 2.162 321 D HA -0.080 4.560 4.640 0.000 0.000 0.203 321 D C 2.036 178.352 176.300 0.027 0.000 0.967 321 D CA 0.952 54.981 54.000 0.048 0.000 0.840 321 D CB 0.057 40.883 40.800 0.044 0.000 0.972 321 D HN 0.205 nan 8.370 nan 0.000 0.482 322 M N -0.371 119.257 119.600 0.046 0.000 2.080 322 M HA -0.144 4.336 4.480 0.000 0.000 0.260 322 M C 2.139 178.407 176.300 -0.055 0.000 1.068 322 M CA 1.193 56.509 55.300 0.027 0.000 1.109 322 M CB -0.279 32.376 32.600 0.092 0.000 1.342 322 M HN 0.098 nan 8.290 nan 0.000 0.405 323 L N -0.610 120.540 121.223 -0.123 0.000 2.265 323 L HA -0.186 4.154 4.340 0.000 0.000 0.215 323 L C 2.187 178.792 176.870 -0.442 0.000 1.117 323 L CA 0.882 55.483 54.840 -0.398 0.000 0.782 323 L CB -0.507 41.179 42.059 -0.622 0.000 0.914 323 L HN 0.267 nan 8.230 nan 0.000 0.441 324 E N 0.095 120.201 120.200 -0.157 0.000 2.216 324 E HA -0.048 4.302 4.350 0.000 0.000 0.192 324 E C 0.890 177.482 176.600 -0.015 0.000 0.988 324 E CA 0.542 56.936 56.400 -0.011 0.000 0.834 324 E CB 0.272 30.005 29.700 0.055 0.000 0.772 324 E HN 0.346 nan 8.360 nan 0.000 0.479 325 N N 1.361 120.040 118.700 -0.034 0.000 2.458 325 N HA 0.043 4.783 4.740 0.000 0.000 0.274 325 N C -0.974 174.516 175.510 -0.033 0.000 1.242 325 N CA 0.019 53.056 53.050 -0.022 0.000 0.904 325 N CB 0.719 39.197 38.487 -0.016 0.000 1.206 325 N HN 0.138 nan 8.380 nan 0.000 0.510 326 Q N 0.288 120.057 119.800 -0.052 0.000 2.410 326 Q HA -0.198 4.142 4.340 0.000 0.000 0.369 326 Q C 0.420 176.394 176.000 -0.043 0.000 1.342 326 Q CA 0.253 56.025 55.803 -0.052 0.000 1.133 326 Q CB -1.705 27.017 28.738 -0.028 0.000 1.288 326 Q HN 0.616 nan 8.270 nan 0.000 0.320 327 C N -1.006 118.263 119.300 -0.052 0.000 2.470 327 C HA 0.471 4.931 4.460 0.000 0.000 0.350 327 C C 0.689 175.661 174.990 -0.030 0.000 1.341 327 C CA -1.088 57.912 59.018 -0.030 0.000 2.440 327 C CB 0.829 28.558 27.740 -0.019 0.000 2.295 327 C HN 0.519 nan 8.230 nan 0.000 0.645 328 D N 1.419 121.808 120.400 -0.019 0.000 2.339 328 D HA 0.154 4.795 4.640 0.000 0.000 0.245 328 D C 0.156 176.441 176.300 -0.026 0.000 1.115 328 D CA 0.601 54.590 54.000 -0.019 0.000 0.917 328 D CB 0.181 40.975 40.800 -0.010 0.000 1.192 328 D HN 0.688 nan 8.370 nan 0.000 0.428 329 N N 1.099 119.782 118.700 -0.028 0.000 2.740 329 N HA -0.219 4.521 4.740 0.000 0.000 0.248 329 N C 1.006 176.485 175.510 -0.052 0.000 1.062 329 N CA 0.604 53.631 53.050 -0.037 0.000 0.704 329 N CB -0.973 37.492 38.487 -0.038 0.000 0.968 329 N HN 0.597 nan 8.380 nan 0.000 0.547 330 K N 0.810 121.180 120.400 -0.051 0.000 2.107 330 K HA -0.290 4.030 4.320 0.000 0.000 0.211 330 K C 1.691 178.253 176.600 -0.064 0.000 1.049 330 K CA 2.215 58.462 56.287 -0.066 0.000 0.927 330 K CB -0.003 32.466 32.500 -0.053 0.000 0.714 330 K HN 0.301 nan 8.250 nan 0.000 0.452 331 E N 1.081 121.252 120.200 -0.049 0.000 2.023 331 E HA -0.230 4.120 4.350 0.000 0.000 0.196 331 E C 1.682 178.240 176.600 -0.071 0.000 1.003 331 E CA 2.132 58.504 56.400 -0.047 0.000 0.809 331 E CB -0.508 29.170 29.700 -0.035 0.000 0.755 331 E HN 0.405 nan 8.360 nan 0.000 0.449 332 D N -0.609 119.745 120.400 -0.078 0.000 2.133 332 D HA -0.166 4.474 4.640 0.000 0.000 0.195 332 D C 1.825 178.020 176.300 -0.175 0.000 0.997 332 D CA 1.331 55.269 54.000 -0.102 0.000 0.840 332 D CB -0.130 40.621 40.800 -0.081 0.000 0.947 332 D HN 0.228 nan 8.370 nan 0.000 0.452 333 I N 0.337 120.791 120.570 -0.193 0.000 2.202 333 I HA -0.169 4.001 4.170 0.000 0.000 0.242 333 I C 2.474 178.400 176.117 -0.320 0.000 1.091 333 I CA 0.601 61.704 61.300 -0.328 0.000 1.368 333 I CB -1.293 36.590 38.000 -0.194 0.000 1.058 333 I HN 0.208 nan 8.210 nan 0.000 0.410 334 L N 1.727 122.855 121.223 -0.158 0.000 2.043 334 L HA -0.224 4.116 4.340 0.000 0.000 0.212 334 L C 2.140 178.952 176.870 -0.097 0.000 1.075 334 L CA 1.963 56.755 54.840 -0.081 0.000 0.752 334 L CB -0.950 41.099 42.059 -0.018 0.000 0.891 334 L HN 0.222 nan 8.230 nan 0.000 0.432 335 N N 0.028 118.660 118.700 -0.113 0.000 2.142 335 N HA -0.174 4.566 4.740 0.000 0.000 0.186 335 N C 1.784 177.221 175.510 -0.122 0.000 1.023 335 N CA 1.499 54.492 53.050 -0.094 0.000 0.852 335 N CB -0.240 38.199 38.487 -0.080 0.000 0.998 335 N HN 0.456 nan 8.380 nan 0.000 0.424 336 K N 0.876 121.145 120.400 -0.218 0.000 2.063 336 K HA -0.055 4.265 4.320 0.000 0.000 0.208 336 K C 2.089 178.605 176.600 -0.140 0.000 1.048 336 K CA 1.400 57.538 56.287 -0.249 0.000 0.928 336 K CB -0.147 32.019 32.500 -0.557 0.000 0.713 336 K HN 0.140 nan 8.250 nan 0.000 0.442 337 A N 1.370 124.093 122.820 -0.163 0.000 1.858 337 A HA -0.132 4.188 4.320 0.000 0.000 0.216 337 A C 2.125 179.734 177.584 0.043 0.000 1.190 337 A CA 1.285 53.373 52.037 0.086 0.000 0.617 337 A CB -0.714 18.362 19.000 0.126 0.000 0.827 337 A HN 0.171 nan 8.150 nan 0.000 0.443 338 L N -0.614 120.609 121.223 -0.001 0.000 2.191 338 L HA -0.194 4.146 4.340 0.000 0.000 0.212 338 L C 2.617 179.475 176.870 -0.019 0.000 1.103 338 L CA 1.666 56.503 54.840 -0.005 0.000 0.769 338 L CB -0.504 41.546 42.059 -0.015 0.000 0.908 338 L HN 0.602 nan 8.230 nan 0.000 0.438 339 E N 0.796 120.979 120.200 -0.028 0.000 2.072 339 E HA -0.188 4.162 4.350 0.000 0.000 0.191 339 E C 2.345 178.915 176.600 -0.050 0.000 0.985 339 E CA 0.911 57.289 56.400 -0.036 0.000 0.801 339 E CB 0.061 29.740 29.700 -0.035 0.000 0.750 339 E HN 0.499 nan 8.360 nan 0.000 0.452 340 L N 0.299 121.496 121.223 -0.042 0.000 2.093 340 L HA -0.185 4.155 4.340 0.000 0.000 0.208 340 L C 2.782 179.526 176.870 -0.210 0.000 1.085 340 L CA 0.718 55.496 54.840 -0.103 0.000 0.755 340 L CB -0.395 41.633 42.059 -0.051 0.000 0.904 340 L HN 0.351 nan 8.230 nan 0.000 0.435 341 C N -0.130 119.088 119.300 -0.138 0.000 2.425 341 C HA -0.167 4.293 4.460 0.000 0.000 0.277 341 C C 2.772 177.702 174.990 -0.099 0.000 1.280 341 C CA 0.976 59.920 59.018 -0.123 0.000 1.744 341 C CB -0.522 27.252 27.740 0.055 0.000 1.989 341 C HN 0.510 nan 8.230 nan 0.000 0.491 342 E N 1.062 121.223 120.200 -0.066 0.000 2.046 342 E HA -0.083 4.267 4.350 0.000 0.000 0.190 342 E C 1.878 178.431 176.600 -0.079 0.000 0.982 342 E CA 1.170 57.544 56.400 -0.044 0.000 0.800 342 E CB -0.369 29.313 29.700 -0.030 0.000 0.756 342 E HN 0.578 nan 8.360 nan 0.000 0.449 343 I N 0.259 120.762 120.570 -0.112 0.000 2.264 343 I HA -0.299 3.871 4.170 0.000 0.000 0.248 343 I C 2.168 178.180 176.117 -0.175 0.000 1.111 343 I CA 0.897 62.123 61.300 -0.123 0.000 1.382 343 I CB -0.231 37.693 38.000 -0.126 0.000 1.060 343 I HN 0.180 nan 8.210 nan 0.000 0.418 344 L N 0.319 121.360 121.223 -0.303 0.000 1.988 344 L HA -0.147 4.193 4.340 0.000 0.000 0.207 344 L C 2.806 179.557 176.870 -0.197 0.000 1.071 344 L CA 1.420 55.991 54.840 -0.449 0.000 0.744 344 L CB -0.698 40.662 42.059 -1.165 0.000 0.893 344 L HN 0.185 nan 8.230 nan 0.000 0.433 345 A N -0.645 122.134 122.820 -0.068 0.000 2.019 345 A HA -0.209 4.111 4.320 0.000 0.000 0.219 345 A C 2.237 179.856 177.584 0.059 0.000 1.164 345 A CA 1.813 53.925 52.037 0.125 0.000 0.644 345 A CB -0.246 18.861 19.000 0.178 0.000 0.805 345 A HN 0.208 nan 8.150 nan 0.000 0.449 346 K N -1.436 118.966 120.400 0.003 0.000 2.313 346 K HA 0.165 4.485 4.320 0.000 0.000 0.197 346 K C 1.752 178.344 176.600 -0.014 0.000 1.061 346 K CA 1.304 57.590 56.287 -0.001 0.000 0.980 346 K CB 0.203 32.697 32.500 -0.011 0.000 0.888 346 K HN 0.501 nan 8.250 nan 0.000 0.502 347 E N -1.138 119.039 120.200 -0.038 0.000 3.203 347 E HA 0.047 4.397 4.350 0.000 0.000 0.200 347 E C 0.936 177.504 176.600 -0.054 0.000 1.089 347 E CA 0.037 56.413 56.400 -0.041 0.000 1.430 347 E CB 0.412 30.084 29.700 -0.045 0.000 1.328 347 E HN -0.108 nan 8.360 nan 0.000 0.580 348 K N 0.812 121.158 120.400 -0.090 0.000 2.288 348 K HA -0.024 4.296 4.320 0.000 0.000 0.201 348 K C 0.064 176.601 176.600 -0.104 0.000 1.048 348 K CA 0.895 57.116 56.287 -0.111 0.000 0.956 348 K CB 0.141 32.545 32.500 -0.159 0.000 0.746 348 K HN 0.044 nan 8.250 nan 0.000 0.461 349 D N -0.205 120.155 120.400 -0.068 0.000 3.407 349 D HA 0.002 4.642 4.640 0.000 0.000 0.291 349 D C 0.619 176.999 176.300 0.134 0.000 1.309 349 D CA 0.056 54.072 54.000 0.027 0.000 0.747 349 D CB 0.205 41.043 40.800 0.063 0.000 1.343 349 D HN 0.026 nan 8.370 nan 0.000 0.631 350 T N -1.725 112.876 114.554 0.079 0.000 2.929 350 T HA -0.149 4.201 4.350 0.000 0.000 0.271 350 T C 1.944 176.707 174.700 0.106 0.000 1.085 350 T CA 0.416 62.574 62.100 0.096 0.000 1.125 350 T CB -0.113 68.785 68.868 0.050 0.000 0.874 350 T HN 0.251 nan 8.240 nan 0.000 0.494 351 I N 1.149 121.774 120.570 0.093 0.000 2.454 351 I HA 0.060 4.231 4.170 0.000 0.000 0.254 351 I C 2.069 178.238 176.117 0.086 0.000 1.156 351 I CA 1.023 62.365 61.300 0.071 0.000 1.433 351 I CB -0.219 37.811 38.000 0.051 0.000 1.082 351 I HN 0.096 nan 8.210 nan 0.000 0.432 352 R N 0.084 120.677 120.500 0.156 0.000 2.586 352 R HA 0.084 4.424 4.340 0.000 0.000 0.306 352 R C 1.816 178.264 176.300 0.246 0.000 1.079 352 R CA -0.028 56.160 56.100 0.147 0.000 1.083 352 R CB 0.053 30.422 30.300 0.114 0.000 1.306 352 R HN 0.411 nan 8.270 nan 0.000 0.567 353 K N 0.296 120.834 120.400 0.229 0.000 2.113 353 K HA -0.168 4.152 4.320 0.000 0.000 0.208 353 K C 0.940 177.644 176.600 0.174 0.000 1.047 353 K CA 1.244 57.667 56.287 0.227 0.000 0.928 353 K CB 0.085 32.669 32.500 0.140 0.000 0.716 353 K HN 0.016 nan 8.250 nan 0.000 0.446 354 E N 0.329 120.597 120.200 0.112 0.000 2.150 354 E HA -0.173 4.177 4.350 0.000 0.000 0.193 354 E C 1.865 178.518 176.600 0.089 0.000 0.985 354 E CA 1.010 57.459 56.400 0.082 0.000 0.814 354 E CB -0.314 29.411 29.700 0.042 0.000 0.752 354 E HN 0.519 nan 8.360 nan 0.000 0.466 355 Y N -0.384 119.860 120.300 -0.093 0.000 2.153 355 Y HA -0.161 4.389 4.550 0.000 0.000 0.289 355 Y C 2.033 177.853 175.900 -0.135 0.000 1.127 355 Y CA 1.416 59.392 58.100 -0.206 0.000 1.131 355 Y CB -0.679 37.500 38.460 -0.468 0.000 0.995 355 Y HN -0.026 nan 8.280 nan 0.000 0.505 356 W N 0.850 122.165 121.300 0.025 0.000 2.338 356 W HA -0.167 4.493 4.660 0.000 0.000 0.304 356 W C 2.544 179.013 176.519 -0.083 0.000 1.212 356 W CA 1.294 58.592 57.345 -0.079 0.000 1.264 356 W CB -0.245 29.232 29.460 0.028 0.000 1.142 356 W HN -0.091 nan 8.180 nan 0.000 0.512 357 R N -0.728 119.884 120.500 0.187 0.000 2.081 357 R HA -0.219 4.121 4.340 0.000 0.000 0.235 357 R C 2.093 178.429 176.300 0.060 0.000 1.131 357 R CA 1.855 58.021 56.100 0.110 0.000 0.960 357 R CB -1.121 29.238 30.300 0.100 0.000 0.856 357 R HN 0.319 nan 8.270 nan 0.000 0.436 358 Y N 1.565 121.810 120.300 -0.091 0.000 2.181 358 Y HA -0.206 4.344 4.550 0.000 0.000 0.288 358 Y C 2.041 177.842 175.900 -0.166 0.000 1.146 358 Y CA 1.302 59.325 58.100 -0.128 0.000 1.164 358 Y CB -0.119 38.250 38.460 -0.152 0.000 0.982 358 Y HN -0.113 nan 8.280 nan 0.000 0.515 359 I N 0.682 121.047 120.570 -0.342 0.000 2.179 359 I HA -0.245 3.925 4.170 0.000 0.000 0.242 359 I C 2.712 178.705 176.117 -0.206 0.000 1.088 359 I CA 1.668 62.749 61.300 -0.366 0.000 1.357 359 I CB -2.005 35.853 38.000 -0.236 0.000 1.051 359 I HN 0.450 nan 8.210 nan 0.000 0.409 360 G N 0.783 109.538 108.800 -0.075 0.000 2.446 360 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 360 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 360 G C 1.898 176.741 174.900 -0.094 0.000 1.168 360 G CA 0.488 45.564 45.100 -0.039 0.000 0.771 360 G HN 0.332 nan 8.290 nan 0.000 0.551 361 R N 0.139 120.560 120.500 -0.132 0.000 2.092 361 R HA 0.019 4.359 4.340 0.000 0.000 0.231 361 R C 2.981 179.154 176.300 -0.212 0.000 1.119 361 R CA 1.187 57.203 56.100 -0.140 0.000 0.970 361 R CB -0.323 29.913 30.300 -0.106 0.000 0.864 361 R HN 0.306 nan 8.270 nan 0.000 0.440 362 S N 1.106 116.591 115.700 -0.358 0.000 2.355 362 S HA -0.046 4.425 4.470 0.000 0.000 0.222 362 S C 1.959 176.399 174.600 -0.267 0.000 1.031 362 S CA 0.946 58.917 58.200 -0.381 0.000 0.993 362 S CB -0.098 62.751 63.200 -0.586 0.000 0.859 362 S HN 0.191 nan 8.310 nan 0.000 0.453 363 L N 1.134 122.242 121.223 -0.191 0.000 1.994 363 L HA -0.181 4.159 4.340 0.000 0.000 0.208 363 L C 2.823 179.626 176.870 -0.111 0.000 1.071 363 L CA 1.508 56.290 54.840 -0.097 0.000 0.745 363 L CB -0.623 41.450 42.059 0.024 0.000 0.892 363 L HN 0.382 nan 8.230 nan 0.000 0.431 364 Q N -0.377 119.371 119.800 -0.086 0.000 2.061 364 Q HA -0.264 4.077 4.340 0.000 0.000 0.204 364 Q C 2.398 178.341 176.000 -0.095 0.000 0.984 364 Q CA 2.156 57.921 55.803 -0.064 0.000 0.846 364 Q CB -0.110 28.594 28.738 -0.057 0.000 0.902 364 Q HN 0.359 nan 8.270 nan 0.000 0.421 365 S N 0.107 115.728 115.700 -0.131 0.000 2.440 365 S HA -0.163 4.307 4.470 0.000 0.000 0.238 365 S C 1.344 175.848 174.600 -0.159 0.000 1.010 365 S CA 1.689 59.811 58.200 -0.130 0.000 0.972 365 S CB -0.052 63.065 63.200 -0.137 0.000 0.774 365 S HN 0.529 nan 8.310 nan 0.000 0.501 366 K N -2.031 118.208 120.400 -0.268 0.000 2.517 366 K HA 0.243 4.563 4.320 0.000 0.000 0.210 366 K C 0.237 176.624 176.600 -0.356 0.000 1.166 366 K CA -0.299 55.786 56.287 -0.336 0.000 1.030 366 K CB 0.154 32.399 32.500 -0.425 0.000 0.974 366 K HN 0.268 nan 8.250 nan 0.000 0.585 367 H N 0.872 119.923 119.070 -0.031 0.000 3.398 367 H HA 0.164 4.720 4.556 0.000 0.000 0.260 367 H C 0.025 175.336 175.328 -0.028 0.000 1.189 367 H CA -0.203 55.829 56.048 -0.026 0.000 1.145 367 H CB 0.846 30.593 29.762 -0.024 0.000 1.599 367 H HN 0.249 nan 8.280 nan 0.000 0.615 368 S N 1.481 117.213 115.700 0.053 0.000 2.579 368 S HA 0.030 4.500 4.470 0.000 0.000 0.275 368 S C 1.668 176.281 174.600 0.020 0.000 1.345 368 S CA -0.482 57.731 58.200 0.022 0.000 1.031 368 S CB 1.646 64.844 63.200 -0.004 0.000 0.892 368 S HN 0.571 nan 8.310 nan 0.000 0.529 369 R N 0.939 121.444 120.500 0.009 0.000 2.170 369 R HA -0.113 4.227 4.340 0.000 0.000 0.242 369 R C 1.112 177.414 176.300 0.003 0.000 1.145 369 R CA 1.551 57.654 56.100 0.005 0.000 0.984 369 R CB -0.402 29.896 30.300 -0.003 0.000 0.869 369 R HN 0.641 nan 8.270 nan 0.000 0.455 370 E N 0.879 121.079 120.200 -0.001 0.000 2.299 370 E HA 0.011 4.361 4.350 0.000 0.000 0.193 370 E C 1.905 178.503 176.600 -0.005 0.000 0.998 370 E CA 0.699 57.096 56.400 -0.004 0.000 0.851 370 E CB 0.087 29.782 29.700 -0.008 0.000 0.795 370 E HN 0.359 nan 8.360 nan 0.000 0.492 371 S N 1.852 117.550 115.700 -0.004 0.000 2.407 371 S HA -0.185 4.285 4.470 0.000 0.000 0.235 371 S C 1.443 176.041 174.600 -0.004 0.000 1.036 371 S CA 1.791 59.985 58.200 -0.010 0.000 1.013 371 S CB -0.193 63.000 63.200 -0.011 0.000 0.820 371 S HN 0.467 nan 8.310 nan 0.000 0.476 372 D N -0.267 120.136 120.400 0.005 0.000 2.379 372 D HA 0.023 4.663 4.640 0.000 0.000 0.208 372 D C 0.158 176.459 176.300 0.001 0.000 1.065 372 D CA -0.068 53.935 54.000 0.005 0.000 0.848 372 D CB -0.007 40.801 40.800 0.013 0.000 0.949 372 D HN 0.225 nan 8.370 nan 0.000 0.509 373 I N 3.629 124.198 120.570 -0.001 0.000 2.416 373 I HA 0.193 4.363 4.170 0.000 0.000 0.288 373 I C -1.844 174.271 176.117 -0.004 0.000 1.051 373 I CA -2.125 59.174 61.300 -0.002 0.000 1.375 373 I CB 0.259 38.257 38.000 -0.003 0.000 1.407 373 I HN -0.118 nan 8.210 nan 0.000 0.516 374 P HA 0.092 nan 4.420 nan 0.000 0.268 374 P C 0.643 177.941 177.300 -0.004 0.000 1.205 374 P CA -0.237 62.860 63.100 -0.004 0.000 0.771 374 P CB 0.866 32.564 31.700 -0.003 0.000 0.858 375 A N 3.693 126.510 122.820 -0.005 0.000 1.940 375 A HA -0.268 4.052 4.320 0.000 0.000 0.221 375 A C 2.216 179.797 177.584 -0.005 0.000 1.190 375 A CA 2.694 54.728 52.037 -0.005 0.000 0.647 375 A CB -1.670 17.327 19.000 -0.005 0.000 0.821 375 A HN 0.687 nan 8.150 nan 0.000 0.457 376 S N -0.830 114.868 115.700 -0.004 0.000 2.423 376 S HA 0.052 4.522 4.470 0.000 0.000 0.231 376 S C 1.032 175.629 174.600 -0.004 0.000 1.014 376 S CA 0.610 58.808 58.200 -0.004 0.000 0.965 376 S CB -1.058 62.140 63.200 -0.003 0.000 0.785 376 S HN 0.271 nan 8.310 nan 0.000 0.495 377 V N 0.000 119.912 119.914 -0.004 0.000 2.409 377 V HA 0.000 4.120 4.120 0.000 0.000 0.244 377 V CA 0.000 62.298 62.300 -0.004 0.000 1.235 377 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556