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 1tnu_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.803 175.800 0.004 0.000 0.967 55 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 55 F CB 0.000 38.997 39.000 -0.005 0.000 1.145 56 L N 2.470 123.834 121.223 0.235 0.000 2.536 56 L HA 0.385 4.725 4.340 -0.000 0.000 0.282 56 L C 0.563 177.541 176.870 0.181 0.000 1.147 56 L CA 0.162 55.079 54.840 0.129 0.000 0.936 56 L CB -0.328 41.738 42.059 0.012 0.000 1.279 56 L HN 0.306 nan 8.230 nan 0.000 0.461 57 S N 3.428 119.218 115.700 0.151 0.000 2.563 57 S HA 0.010 4.480 4.470 -0.000 0.000 0.284 57 S C 1.496 176.176 174.600 0.132 0.000 1.331 57 S CA -0.209 58.059 58.200 0.115 0.000 1.047 57 S CB 0.401 63.641 63.200 0.066 0.000 0.859 57 S HN 0.725 nan 8.310 nan 0.000 0.514 58 L N 2.215 123.417 121.223 -0.034 0.000 2.275 58 L HA -0.055 4.284 4.340 -0.000 0.000 0.215 58 L C 1.195 177.842 176.870 -0.371 0.000 1.119 58 L CA 1.427 56.038 54.840 -0.382 0.000 0.790 58 L CB -0.298 41.569 42.059 -0.321 0.000 0.919 58 L HN 0.806 nan 8.230 nan 0.000 0.443 59 D N -2.911 117.408 120.400 -0.136 0.000 2.462 59 D HA 0.017 4.657 4.640 -0.000 0.000 0.221 59 D C 0.613 176.907 176.300 -0.011 0.000 1.173 59 D CA -0.184 53.766 54.000 -0.084 0.000 0.831 59 D CB 0.137 40.904 40.800 -0.054 0.000 1.001 59 D HN -0.102 nan 8.370 nan 0.000 0.499 60 S N 0.627 116.351 115.700 0.039 0.000 2.564 60 S HA 0.225 4.695 4.470 -0.000 0.000 0.278 60 S C -1.362 173.286 174.600 0.079 0.000 1.333 60 S CA -1.127 57.115 58.200 0.071 0.000 1.048 60 S CB 1.166 64.427 63.200 0.103 0.000 0.900 60 S HN -0.138 nan 8.310 nan 0.000 0.505 61 P HA -0.054 nan 4.420 nan 0.000 0.218 61 P C 0.981 178.313 177.300 0.053 0.000 1.148 61 P CA 1.203 64.329 63.100 0.044 0.000 0.822 61 P CB -0.136 31.579 31.700 0.026 0.000 0.784 62 T N -5.694 108.890 114.554 0.050 0.000 3.206 62 T HA 0.069 4.419 4.350 -0.000 0.000 0.253 62 T C 0.267 174.982 174.700 0.026 0.000 1.042 62 T CA -0.610 61.505 62.100 0.024 0.000 0.931 62 T CB -1.250 67.614 68.868 -0.007 0.000 1.029 62 T HN -0.028 nan 8.240 nan 0.000 0.564 63 Y N 1.863 122.140 120.300 -0.038 0.000 2.597 63 Y HA 0.397 4.947 4.550 -0.000 0.000 0.336 63 Y C -0.527 175.333 175.900 -0.068 0.000 1.216 63 Y CA -0.228 57.839 58.100 -0.055 0.000 1.463 63 Y CB 0.524 38.960 38.460 -0.039 0.000 1.303 63 Y HN 0.062 nan 8.280 nan 0.000 0.576 64 V N 7.529 126.949 119.914 -0.824 0.000 2.638 64 V HA 0.234 4.354 4.120 -0.000 0.000 0.306 64 V C -0.300 175.347 176.094 -0.744 0.000 1.052 64 V CA -1.298 60.676 62.300 -0.542 0.000 0.885 64 V CB 1.601 33.200 31.823 -0.372 0.000 0.999 64 V HN 0.707 nan 8.190 nan 0.000 0.424 65 L N 3.539 124.583 121.223 -0.298 0.000 2.529 65 L HA 0.059 4.399 4.340 -0.000 0.000 0.287 65 L C 1.195 177.875 176.870 -0.316 0.000 1.241 65 L CA 0.345 55.099 54.840 -0.144 0.000 0.857 65 L CB 0.072 42.142 42.059 0.019 0.000 1.113 65 L HN 0.701 nan 8.230 nan 0.000 0.504 66 Y N 1.246 121.252 120.300 -0.490 0.000 2.333 66 Y HA -0.234 4.316 4.550 -0.000 0.000 0.290 66 Y C 2.492 177.940 175.900 -0.753 0.000 1.144 66 Y CA 1.388 58.971 58.100 -0.862 0.000 1.228 66 Y CB -0.220 37.329 38.460 -1.519 0.000 0.985 66 Y HN 0.575 nan 8.280 nan 0.000 0.542 67 R N -0.083 120.256 120.500 -0.269 0.000 2.241 67 R HA -0.105 4.235 4.340 -0.000 0.000 0.224 67 R C 0.353 176.663 176.300 0.018 0.000 1.101 67 R CA 1.866 57.988 56.100 0.037 0.000 0.995 67 R CB -0.231 30.173 30.300 0.173 0.000 0.870 67 R HN 0.171 nan 8.270 nan 0.000 0.463 68 D N 0.415 120.776 120.400 -0.065 0.000 2.395 68 D HA 0.097 4.737 4.640 -0.000 0.000 0.213 68 D C -0.260 175.995 176.300 -0.075 0.000 1.110 68 D CA 0.046 54.015 54.000 -0.051 0.000 0.835 68 D CB 0.394 41.156 40.800 -0.063 0.000 0.965 68 D HN 0.215 nan 8.370 nan 0.000 0.505 69 R N 0.466 120.913 120.500 -0.087 0.000 2.312 69 R HA 0.521 4.861 4.340 -0.000 0.000 0.311 69 R C 0.998 177.332 176.300 0.057 0.000 1.004 69 R CA -0.323 55.751 56.100 -0.043 0.000 0.902 69 R CB 1.655 31.923 30.300 -0.053 0.000 1.073 69 R HN -0.131 nan 8.270 nan 0.000 0.457 70 A N 3.381 126.210 122.820 0.015 0.000 1.883 70 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 70 A C 1.462 179.050 177.584 0.007 0.000 1.186 70 A CA 1.529 53.574 52.037 0.013 0.000 0.624 70 A CB -0.233 18.757 19.000 -0.018 0.000 0.822 70 A HN 0.790 nan 8.150 nan 0.000 0.444 71 E N -1.444 118.735 120.200 -0.035 0.000 2.396 71 E HA -0.193 4.157 4.350 -0.000 0.000 0.200 71 E C 0.815 177.236 176.600 -0.297 0.000 1.023 71 E CA 1.074 57.364 56.400 -0.183 0.000 0.857 71 E CB -0.343 29.192 29.700 -0.275 0.000 0.775 71 E HN 0.909 nan 8.360 nan 0.000 0.525 72 W N -0.446 120.858 121.300 0.007 0.000 3.005 72 W HA 0.535 5.195 4.660 -0.000 0.000 0.374 72 W C 1.720 178.321 176.519 0.136 0.000 1.076 72 W CA -0.065 57.333 57.345 0.088 0.000 1.794 72 W CB 0.201 29.688 29.460 0.046 0.000 1.113 72 W HN 0.057 nan 8.180 nan 0.000 0.584 73 A N 1.182 124.136 122.820 0.223 0.000 1.978 73 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 73 A C 1.862 179.538 177.584 0.154 0.000 1.170 73 A CA 2.298 54.438 52.037 0.172 0.000 0.636 73 A CB -0.610 18.444 19.000 0.090 0.000 0.810 73 A HN 0.348 nan 8.150 nan 0.000 0.448 74 D N -0.667 119.805 120.400 0.120 0.000 2.312 74 D HA -0.029 4.611 4.640 -0.000 0.000 0.211 74 D C 0.534 176.902 176.300 0.114 0.000 0.964 74 D CA 0.321 54.372 54.000 0.085 0.000 0.877 74 D CB -0.274 40.548 40.800 0.036 0.000 0.924 74 D HN 0.293 nan 8.370 nan 0.000 0.515 75 I N 1.924 122.619 120.570 0.208 0.000 2.353 75 I HA 0.151 4.321 4.170 -0.000 0.000 0.293 75 I C -0.019 176.164 176.117 0.110 0.000 0.992 75 I CA -0.643 60.776 61.300 0.198 0.000 1.268 75 I CB 1.266 39.495 38.000 0.382 0.000 1.387 75 I HN -0.170 nan 8.210 nan 0.000 0.478 76 D N 8.612 129.008 120.400 -0.006 0.000 2.313 76 D HA 0.239 4.879 4.640 -0.000 0.000 0.239 76 D C -2.022 174.132 176.300 -0.243 0.000 1.142 76 D CA -0.936 53.016 54.000 -0.081 0.000 0.847 76 D CB 1.313 42.084 40.800 -0.049 0.000 1.082 76 D HN 0.268 nan 8.370 nan 0.000 0.480 77 P HA 0.000 nan 4.420 nan 0.000 0.267 77 P C -0.373 176.756 177.300 -0.284 0.000 1.200 77 P CA -0.261 62.469 63.100 -0.616 0.000 0.772 77 P CB 1.036 32.320 31.700 -0.694 0.000 0.855 78 V N 5.030 124.801 119.914 -0.238 0.000 2.357 78 V HA 0.320 4.440 4.120 -0.000 0.000 0.284 78 V C -1.777 174.266 176.094 -0.084 0.000 1.018 78 V CA -1.844 60.377 62.300 -0.132 0.000 0.841 78 V CB 1.420 33.171 31.823 -0.119 0.000 0.991 78 V HN 0.608 nan 8.190 nan 0.000 0.437 79 P HA 0.273 nan 4.420 nan 0.000 0.279 79 P C -1.219 176.080 177.300 -0.002 0.000 1.252 79 P CA -0.624 62.467 63.100 -0.014 0.000 0.811 79 P CB 1.320 33.018 31.700 -0.004 0.000 1.035 80 Q N 2.145 121.954 119.800 0.016 0.000 2.230 80 Q HA 0.360 4.700 4.340 -0.000 0.000 0.253 80 Q C -1.123 174.890 176.000 0.022 0.000 0.919 80 Q CA -0.564 55.251 55.803 0.019 0.000 0.908 80 Q CB 0.471 29.225 28.738 0.027 0.000 1.245 80 Q HN 0.456 nan 8.270 nan 0.000 0.437 81 N N 1.051 119.761 118.700 0.017 0.000 2.500 81 N HA 0.236 4.976 4.740 -0.000 0.000 0.291 81 N C -1.710 173.808 175.510 0.014 0.000 1.092 81 N CA -0.736 52.323 53.050 0.015 0.000 0.890 81 N CB 1.752 40.245 38.487 0.009 0.000 1.466 81 N HN 0.509 nan 8.380 nan 0.000 0.507 82 D N 1.488 121.897 120.400 0.015 0.000 2.325 82 D HA 0.275 4.915 4.640 -0.000 0.000 0.234 82 D C 0.993 177.298 176.300 0.007 0.000 1.122 82 D CA 0.609 54.616 54.000 0.011 0.000 0.850 82 D CB 0.027 40.833 40.800 0.010 0.000 0.921 82 D HN 0.879 nan 8.370 nan 0.000 0.513 83 G N 1.117 109.921 108.800 0.007 0.000 2.750 83 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.228 83 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.228 83 G C -1.481 173.421 174.900 0.003 0.000 1.367 83 G CA -0.668 44.435 45.100 0.005 0.000 0.871 83 G HN 0.100 nan 8.290 nan 0.000 0.560 84 P HA 0.033 nan 4.420 nan 0.000 0.215 84 P C 0.896 178.196 177.300 -0.001 0.000 1.163 84 P CA 1.943 65.043 63.100 0.001 0.000 0.894 84 P CB -0.016 31.685 31.700 0.001 0.000 0.791 85 S N 0.201 115.900 115.700 -0.002 0.000 2.653 85 S HA 0.317 4.787 4.470 -0.000 0.000 0.272 85 S C -2.431 172.166 174.600 -0.005 0.000 1.221 85 S CA -1.044 57.153 58.200 -0.004 0.000 1.149 85 S CB 0.812 64.010 63.200 -0.005 0.000 1.029 85 S HN 0.120 nan 8.310 nan 0.000 0.481 86 P HA 0.291 nan 4.420 nan 0.000 0.271 86 P C -0.815 176.477 177.300 -0.013 0.000 1.216 86 P CA -0.304 62.791 63.100 -0.008 0.000 0.771 86 P CB 0.822 32.515 31.700 -0.010 0.000 0.864 87 V N 3.033 122.940 119.914 -0.012 0.000 2.513 87 V HA 0.114 4.234 4.120 -0.000 0.000 0.299 87 V C 0.681 176.763 176.094 -0.020 0.000 1.035 87 V CA -0.841 61.450 62.300 -0.015 0.000 0.889 87 V CB 1.548 33.365 31.823 -0.009 0.000 0.988 87 V HN 0.475 nan 8.190 nan 0.000 0.440 88 V N 2.614 122.511 119.914 -0.028 0.000 5.691 88 V HA -0.225 3.894 4.120 -0.000 0.000 0.288 88 V C 0.540 176.603 176.094 -0.051 0.000 0.615 88 V CA 1.110 63.387 62.300 -0.037 0.000 0.619 88 V CB -1.693 30.115 31.823 -0.026 0.000 0.296 88 V HN 1.080 nan 8.190 nan 0.000 0.834 89 Q N 0.933 120.696 119.800 -0.063 0.000 2.286 89 Q HA 0.579 4.919 4.340 -0.000 0.000 0.257 89 Q C -0.176 175.731 176.000 -0.155 0.000 0.941 89 Q CA -0.538 55.215 55.803 -0.083 0.000 0.912 89 Q CB 1.015 29.714 28.738 -0.065 0.000 1.192 89 Q HN 0.758 nan 8.270 nan 0.000 0.410 90 I N 5.257 125.681 120.570 -0.242 0.000 2.353 90 I HA 0.207 4.377 4.170 -0.000 0.000 0.293 90 I C -0.035 175.674 176.117 -0.680 0.000 0.992 90 I CA -1.066 59.954 61.300 -0.466 0.000 1.268 90 I CB 1.049 38.690 38.000 -0.598 0.000 1.387 90 I HN 0.573 nan 8.210 nan 0.000 0.478 91 I N 4.397 124.631 120.570 -0.559 0.000 2.395 91 I HA 0.361 4.530 4.170 -0.000 0.000 0.289 91 I C -1.034 174.704 176.117 -0.631 0.000 1.023 91 I CA -0.024 61.009 61.300 -0.445 0.000 1.350 91 I CB 0.033 37.897 38.000 -0.226 0.000 1.409 91 I HN 0.278 nan 8.210 nan 0.000 0.507 92 Y N 3.340 123.544 120.300 -0.160 0.000 2.446 92 Y HA 0.588 5.138 4.550 -0.000 0.000 0.338 92 Y C 0.923 176.798 175.900 -0.042 0.000 1.055 92 Y CA -0.805 57.179 58.100 -0.193 0.000 1.101 92 Y CB 1.974 40.315 38.460 -0.198 0.000 1.221 92 Y HN 0.827 nan 8.280 nan 0.000 0.460 93 S N 0.703 116.518 115.700 0.191 0.000 2.608 93 S HA 0.080 4.550 4.470 -0.000 0.000 0.261 93 S C 0.913 175.636 174.600 0.204 0.000 1.314 93 S CA -0.678 57.621 58.200 0.165 0.000 0.992 93 S CB 0.965 64.261 63.200 0.160 0.000 0.935 93 S HN 0.732 nan 8.310 nan 0.000 0.564 94 E N 1.294 121.583 120.200 0.148 0.000 2.038 94 E HA -0.152 4.198 4.350 -0.000 0.000 0.195 94 E C 1.950 178.653 176.600 0.172 0.000 1.000 94 E CA 1.427 57.914 56.400 0.145 0.000 0.803 94 E CB -0.373 29.395 29.700 0.112 0.000 0.750 94 E HN 0.670 nan 8.360 nan 0.000 0.448 95 K N -0.219 120.278 120.400 0.160 0.000 2.009 95 K HA -0.160 4.160 4.320 -0.000 0.000 0.210 95 K C 2.205 178.895 176.600 0.150 0.000 1.049 95 K CA 1.206 57.579 56.287 0.143 0.000 0.929 95 K CB -0.406 32.111 32.500 0.029 0.000 0.714 95 K HN 0.064 nan 8.250 nan 0.000 0.440 96 F N 1.648 121.637 119.950 0.065 0.000 2.046 96 F HA -0.256 4.271 4.527 -0.000 0.000 0.297 96 F C 2.768 178.598 175.800 0.049 0.000 1.123 96 F CA 1.572 59.611 58.000 0.065 0.000 1.199 96 F CB -0.083 38.980 39.000 0.105 0.000 0.972 96 F HN -0.063 nan 8.300 nan 0.000 0.474 97 R N 0.252 120.976 120.500 0.373 0.000 2.127 97 R HA -0.233 4.106 4.340 -0.000 0.000 0.238 97 R C 1.896 178.298 176.300 0.170 0.000 1.134 97 R CA 2.112 58.349 56.100 0.229 0.000 0.975 97 R CB -0.648 29.770 30.300 0.197 0.000 0.865 97 R HN 0.442 nan 8.270 nan 0.000 0.447 98 D N -0.680 119.816 120.400 0.161 0.000 2.084 98 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 98 D C 1.836 178.167 176.300 0.052 0.000 0.985 98 D CA 1.484 55.576 54.000 0.154 0.000 0.826 98 D CB 0.114 41.016 40.800 0.170 0.000 0.978 98 D HN 0.068 nan 8.370 nan 0.000 0.456 99 V N -0.179 119.683 119.914 -0.086 0.000 2.287 99 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 99 V C 1.990 177.823 176.094 -0.435 0.000 1.053 99 V CA 1.692 63.739 62.300 -0.422 0.000 1.027 99 V CB -0.782 30.761 31.823 -0.466 0.000 0.646 99 V HN 0.338 nan 8.190 nan 0.000 0.447 100 Y N 0.064 120.244 120.300 -0.200 0.000 2.439 100 Y HA -0.113 4.436 4.550 -0.000 0.000 0.292 100 Y C 2.387 178.265 175.900 -0.038 0.000 1.130 100 Y CA 1.236 59.271 58.100 -0.107 0.000 1.254 100 Y CB -0.197 38.181 38.460 -0.136 0.000 1.000 100 Y HN 0.309 nan 8.280 nan 0.000 0.554 101 D N -1.297 119.140 120.400 0.061 0.000 2.178 101 D HA -0.171 4.469 4.640 -0.000 0.000 0.202 101 D C 1.559 177.738 176.300 -0.202 0.000 0.974 101 D CA 1.368 55.346 54.000 -0.036 0.000 0.841 101 D CB -0.268 40.516 40.800 -0.027 0.000 0.953 101 D HN 0.350 nan 8.370 nan 0.000 0.478 102 Y N -0.582 119.579 120.300 -0.232 0.000 2.365 102 Y HA -0.031 4.519 4.550 -0.000 0.000 0.293 102 Y C 1.996 177.717 175.900 -0.299 0.000 1.119 102 Y CA 0.200 58.105 58.100 -0.325 0.000 1.203 102 Y CB -0.317 37.742 38.460 -0.669 0.000 1.026 102 Y HN -0.091 nan 8.280 nan 0.000 0.549 103 F N 1.066 120.817 119.950 -0.332 0.000 2.102 103 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 103 F C 2.221 177.877 175.800 -0.240 0.000 1.105 103 F CA 1.564 59.363 58.000 -0.336 0.000 1.239 103 F CB -0.355 38.345 39.000 -0.500 0.000 0.991 103 F HN -0.180 nan 8.300 nan 0.000 0.474 104 R N 0.301 120.674 120.500 -0.211 0.000 2.091 104 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 104 R C 2.473 178.588 176.300 -0.308 0.000 1.136 104 R CA 1.363 57.309 56.100 -0.257 0.000 0.959 104 R CB -0.999 29.248 30.300 -0.087 0.000 0.856 104 R HN 0.426 nan 8.270 nan 0.000 0.437 105 A N 0.740 123.407 122.820 -0.256 0.000 1.851 105 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 105 A C 2.396 179.872 177.584 -0.179 0.000 1.195 105 A CA 1.701 53.618 52.037 -0.200 0.000 0.622 105 A CB -0.749 18.126 19.000 -0.209 0.000 0.831 105 A HN 0.127 nan 8.150 nan 0.000 0.444 106 V N 0.103 119.911 119.914 -0.176 0.000 2.332 106 V HA -0.256 3.864 4.120 -0.000 0.000 0.248 106 V C 2.532 178.401 176.094 -0.375 0.000 1.055 106 V CA 1.833 64.056 62.300 -0.128 0.000 1.038 106 V CB -0.746 31.088 31.823 0.019 0.000 0.651 106 V HN 0.549 nan 8.190 nan 0.000 0.450 107 L N -0.463 120.314 121.223 -0.742 0.000 1.994 107 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 107 L C 2.696 179.312 176.870 -0.425 0.000 1.071 107 L CA 2.260 56.565 54.840 -0.893 0.000 0.745 107 L CB -0.558 40.898 42.059 -1.005 0.000 0.892 107 L HN 0.410 nan 8.230 nan 0.000 0.431 108 Q N -0.097 119.519 119.800 -0.307 0.000 2.197 108 Q HA -0.232 4.108 4.340 -0.000 0.000 0.207 108 Q C 1.856 177.792 176.000 -0.107 0.000 0.984 108 Q CA 1.620 57.323 55.803 -0.167 0.000 0.869 108 Q CB 0.130 28.786 28.738 -0.136 0.000 0.906 108 Q HN 0.434 nan 8.270 nan 0.000 0.426 109 R N -0.198 120.240 120.500 -0.103 0.000 2.334 109 R HA 0.028 4.368 4.340 -0.000 0.000 0.216 109 R C -0.049 176.250 176.300 -0.001 0.000 0.905 109 R CA 0.466 56.543 56.100 -0.038 0.000 1.064 109 R CB 0.315 30.605 30.300 -0.017 0.000 1.046 109 R HN 0.158 nan 8.270 nan 0.000 0.508 110 D N 2.858 123.248 120.400 -0.017 0.000 2.701 110 D HA -0.201 4.438 4.640 -0.000 0.000 0.235 110 D C -0.499 175.907 176.300 0.176 0.000 1.155 110 D CA 0.797 54.861 54.000 0.107 0.000 0.649 110 D CB -0.850 40.010 40.800 0.100 0.000 1.050 110 D HN 0.419 nan 8.370 nan 0.000 0.425 111 E N 0.661 120.971 120.200 0.182 0.000 2.220 111 E HA 0.017 4.367 4.350 -0.000 0.000 0.272 111 E C 0.209 176.939 176.600 0.218 0.000 1.099 111 E CA -0.408 56.092 56.400 0.167 0.000 0.907 111 E CB 0.415 30.197 29.700 0.136 0.000 1.022 111 E HN 0.062 nan 8.360 nan 0.000 0.428 112 R N 3.204 123.765 120.500 0.102 0.000 4.680 112 R HA 0.105 4.445 4.340 -0.000 0.000 0.222 112 R C -0.142 176.161 176.300 0.004 0.000 1.803 112 R CA -0.111 56.000 56.100 0.017 0.000 1.560 112 R CB -0.650 29.636 30.300 -0.023 0.000 1.412 112 R HN 0.417 nan 8.270 nan 0.000 0.815 113 S N -1.290 114.439 115.700 0.048 0.000 2.713 113 S HA 0.300 4.770 4.470 -0.000 0.000 0.283 113 S C 0.952 175.586 174.600 0.056 0.000 1.161 113 S CA -0.833 57.382 58.200 0.025 0.000 0.999 113 S CB 2.268 65.470 63.200 0.002 0.000 1.039 113 S HN 0.141 nan 8.310 nan 0.000 0.548 114 E N 0.936 121.156 120.200 0.034 0.000 2.152 114 E HA -0.108 4.241 4.350 -0.000 0.000 0.192 114 E C 2.226 178.926 176.600 0.166 0.000 0.983 114 E CA 0.859 57.311 56.400 0.087 0.000 0.818 114 E CB -0.167 29.556 29.700 0.039 0.000 0.758 114 E HN 0.819 nan 8.360 nan 0.000 0.467 115 R N 0.108 120.663 120.500 0.093 0.000 2.115 115 R HA 0.086 4.425 4.340 -0.000 0.000 0.226 115 R C 2.222 178.781 176.300 0.431 0.000 1.100 115 R CA 1.244 57.442 56.100 0.163 0.000 0.980 115 R CB -0.459 29.680 30.300 -0.269 0.000 0.875 115 R HN -0.006 nan 8.270 nan 0.000 0.445 116 A N 1.296 124.336 122.820 0.366 0.000 1.898 116 A HA -0.135 4.185 4.320 -0.000 0.000 0.216 116 A C 2.001 179.797 177.584 0.353 0.000 1.181 116 A CA 1.072 53.390 52.037 0.469 0.000 0.620 116 A CB -0.713 18.545 19.000 0.430 0.000 0.819 116 A HN 0.453 nan 8.150 nan 0.000 0.442 117 F N 0.921 120.933 119.950 0.103 0.000 2.126 117 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 117 F C 2.083 177.890 175.800 0.011 0.000 1.096 117 F CA 2.115 60.118 58.000 0.005 0.000 1.255 117 F CB -0.180 38.790 39.000 -0.051 0.000 0.997 117 F HN 0.139 nan 8.300 nan 0.000 0.479 118 K N -0.311 120.100 120.400 0.019 0.000 2.148 118 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 118 K C 1.948 178.531 176.600 -0.028 0.000 1.050 118 K CA 1.239 57.477 56.287 -0.080 0.000 0.942 118 K CB -0.504 32.065 32.500 0.115 0.000 0.724 118 K HN 0.275 nan 8.250 nan 0.000 0.446 119 L N 1.635 122.935 121.223 0.128 0.000 2.083 119 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 119 L C 2.300 179.078 176.870 -0.153 0.000 1.083 119 L CA 2.102 56.958 54.840 0.027 0.000 0.752 119 L CB -0.990 41.085 42.059 0.027 0.000 0.899 119 L HN 0.279 nan 8.230 nan 0.000 0.433 120 T N -2.968 111.503 114.554 -0.138 0.000 2.833 120 T HA -0.253 4.097 4.350 -0.000 0.000 0.269 120 T C 2.096 176.544 174.700 -0.420 0.000 1.054 120 T CA 1.279 63.218 62.100 -0.269 0.000 1.135 120 T CB -0.590 68.158 68.868 -0.200 0.000 0.869 120 T HN 0.451 nan 8.240 nan 0.000 0.466 121 R N 1.174 121.421 120.500 -0.421 0.000 2.091 121 R HA -0.145 4.195 4.340 -0.000 0.000 0.238 121 R C 1.782 177.927 176.300 -0.258 0.000 1.136 121 R CA 2.034 57.910 56.100 -0.373 0.000 0.959 121 R CB -0.433 29.634 30.300 -0.388 0.000 0.856 121 R HN 0.384 nan 8.270 nan 0.000 0.437 122 D N 0.126 120.386 120.400 -0.234 0.000 2.117 122 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 122 D C 1.738 177.818 176.300 -0.367 0.000 0.982 122 D CA 1.425 55.297 54.000 -0.214 0.000 0.828 122 D CB -0.264 40.472 40.800 -0.106 0.000 0.967 122 D HN 0.359 nan 8.370 nan 0.000 0.464 123 A N 0.739 123.239 122.820 -0.533 0.000 1.933 123 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 123 A C 2.353 179.657 177.584 -0.467 0.000 1.175 123 A CA 0.888 52.467 52.037 -0.764 0.000 0.628 123 A CB -0.687 17.622 19.000 -1.152 0.000 0.814 123 A HN 0.198 nan 8.150 nan 0.000 0.444 124 I N -0.808 119.488 120.570 -0.458 0.000 2.315 124 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 124 I C 2.514 178.521 176.117 -0.184 0.000 1.117 124 I CA 1.688 62.754 61.300 -0.391 0.000 1.404 124 I CB -0.266 37.391 38.000 -0.571 0.000 1.071 124 I HN 0.546 nan 8.210 nan 0.000 0.419 125 E N 1.387 121.485 120.200 -0.169 0.000 2.153 125 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 125 E C 2.278 178.824 176.600 -0.090 0.000 0.988 125 E CA 1.039 57.382 56.400 -0.097 0.000 0.811 125 E CB 0.031 29.675 29.700 -0.093 0.000 0.746 125 E HN 0.458 nan 8.360 nan 0.000 0.466 126 L N -0.179 120.938 121.223 -0.177 0.000 2.131 126 L HA -0.002 4.338 4.340 -0.000 0.000 0.206 126 L C 0.726 177.630 176.870 0.057 0.000 1.087 126 L CA 0.579 55.303 54.840 -0.194 0.000 0.767 126 L CB 0.050 41.659 42.059 -0.750 0.000 0.917 126 L HN 0.134 nan 8.230 nan 0.000 0.441 127 N N -0.893 117.828 118.700 0.035 0.000 2.793 127 N HA 0.220 4.960 4.740 -0.000 0.000 0.251 127 N C 0.017 175.574 175.510 0.079 0.000 1.308 127 N CA 0.147 53.267 53.050 0.117 0.000 0.781 127 N CB 1.198 39.787 38.487 0.171 0.000 1.439 127 N HN 0.019 nan 8.380 nan 0.000 0.562 128 A N 1.978 124.874 122.820 0.126 0.000 2.239 128 A HA 0.280 4.599 4.320 -0.000 0.000 0.209 128 A C 1.610 179.440 177.584 0.411 0.000 1.171 128 A CA 1.157 53.363 52.037 0.281 0.000 0.768 128 A CB -0.210 18.961 19.000 0.285 0.000 0.790 128 A HN 0.657 nan 8.150 nan 0.000 0.478 129 A N -0.342 122.631 122.820 0.256 0.000 2.275 129 A HA 0.118 4.438 4.320 -0.000 0.000 0.212 129 A C 0.900 178.642 177.584 0.264 0.000 1.201 129 A CA -0.192 52.001 52.037 0.260 0.000 0.843 129 A CB -0.305 18.811 19.000 0.193 0.000 0.873 129 A HN 0.384 nan 8.150 nan 0.000 0.492 130 N N 0.991 119.809 118.700 0.196 0.000 2.448 130 N HA 0.086 4.826 4.740 -0.000 0.000 0.250 130 N C 0.781 176.391 175.510 0.166 0.000 1.136 130 N CA -0.259 52.821 53.050 0.051 0.000 0.953 130 N CB 0.193 38.644 38.487 -0.060 0.000 1.251 130 N HN 0.513 nan 8.380 nan 0.000 0.502 131 Y N 2.111 122.584 120.300 0.287 0.000 2.256 131 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 131 Y C 1.831 177.953 175.900 0.371 0.000 1.155 131 Y CA 1.040 59.349 58.100 0.348 0.000 1.203 131 Y CB -0.965 37.627 38.460 0.220 0.000 0.980 131 Y HN 0.218 nan 8.280 nan 0.000 0.530 132 T N 0.683 115.190 114.554 -0.077 0.000 2.746 132 T HA -0.163 4.187 4.350 -0.000 0.000 0.267 132 T C 2.074 176.989 174.700 0.358 0.000 1.039 132 T CA 1.810 64.029 62.100 0.199 0.000 1.142 132 T CB -0.723 68.178 68.868 0.054 0.000 0.866 132 T HN 0.290 nan 8.240 nan 0.000 0.444 133 V N -0.083 119.921 119.914 0.150 0.000 2.287 133 V HA -0.208 3.912 4.120 -0.000 0.000 0.248 133 V C 2.101 178.252 176.094 0.095 0.000 1.053 133 V CA 1.584 63.888 62.300 0.006 0.000 1.027 133 V CB -0.761 30.752 31.823 -0.517 0.000 0.646 133 V HN 0.610 nan 8.190 nan 0.000 0.447 134 W N -0.646 120.751 121.300 0.160 0.000 2.363 134 W HA -0.176 4.484 4.660 -0.000 0.000 0.296 134 W C 2.658 179.354 176.519 0.295 0.000 1.212 134 W CA 1.630 59.057 57.345 0.138 0.000 1.260 134 W CB -0.537 28.987 29.460 0.106 0.000 1.131 134 W HN 0.384 nan 8.180 nan 0.000 0.530 135 H N -0.846 118.533 119.070 0.516 0.000 2.293 135 H HA -0.259 4.297 4.556 -0.000 0.000 0.300 135 H C 1.960 177.550 175.328 0.437 0.000 1.082 135 H CA 2.102 58.423 56.048 0.455 0.000 1.308 135 H CB -1.033 28.983 29.762 0.424 0.000 1.375 135 H HN 0.093 nan 8.280 nan 0.000 0.495 136 F N 1.476 121.484 119.950 0.097 0.000 2.126 136 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 136 F C 2.822 178.690 175.800 0.114 0.000 1.096 136 F CA 1.921 59.933 58.000 0.020 0.000 1.255 136 F CB -0.479 38.615 39.000 0.157 0.000 0.997 136 F HN 0.136 nan 8.300 nan 0.000 0.479 137 R N 0.180 120.787 120.500 0.178 0.000 2.096 137 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 137 R C 2.441 178.890 176.300 0.249 0.000 1.127 137 R CA 1.500 57.689 56.100 0.149 0.000 0.968 137 R CB -0.202 30.168 30.300 0.117 0.000 0.861 137 R HN 0.266 nan 8.270 nan 0.000 0.440 138 R N -0.317 120.379 120.500 0.327 0.000 2.075 138 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 138 R C 2.295 178.769 176.300 0.290 0.000 1.126 138 R CA 1.363 57.720 56.100 0.428 0.000 0.963 138 R CB -0.233 30.338 30.300 0.452 0.000 0.858 138 R HN 0.094 nan 8.270 nan 0.000 0.435 139 V N 1.782 121.728 119.914 0.052 0.000 2.287 139 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 139 V C 2.333 178.356 176.094 -0.118 0.000 1.053 139 V CA 1.777 64.041 62.300 -0.059 0.000 1.027 139 V CB -0.443 31.265 31.823 -0.191 0.000 0.646 139 V HN 0.300 nan 8.190 nan 0.000 0.447 140 L N -0.943 120.147 121.223 -0.222 0.000 2.083 140 L HA -0.172 4.167 4.340 -0.000 0.000 0.209 140 L C 2.439 179.209 176.870 -0.167 0.000 1.083 140 L CA 1.342 56.053 54.840 -0.215 0.000 0.752 140 L CB -0.594 41.353 42.059 -0.185 0.000 0.899 140 L HN 0.302 nan 8.230 nan 0.000 0.433 141 L N -0.564 120.642 121.223 -0.027 0.000 2.043 141 L HA -0.251 4.089 4.340 -0.000 0.000 0.212 141 L C 2.933 179.736 176.870 -0.110 0.000 1.075 141 L CA 1.422 56.239 54.840 -0.039 0.000 0.752 141 L CB -0.447 41.781 42.059 0.281 0.000 0.891 141 L HN 0.257 nan 8.230 nan 0.000 0.432 142 R N -0.812 119.624 120.500 -0.106 0.000 2.056 142 R HA -0.079 4.261 4.340 -0.000 0.000 0.227 142 R C 2.508 178.706 176.300 -0.170 0.000 1.149 142 R CA 1.486 57.461 56.100 -0.210 0.000 0.937 142 R CB -0.485 29.675 30.300 -0.233 0.000 0.835 142 R HN 0.216 nan 8.270 nan 0.000 0.430 143 S N 1.524 117.140 115.700 -0.139 0.000 2.381 143 S HA -0.152 4.318 4.470 -0.000 0.000 0.230 143 S C 1.796 176.313 174.600 -0.139 0.000 1.052 143 S CA 1.379 59.505 58.200 -0.123 0.000 1.068 143 S CB -0.256 62.877 63.200 -0.111 0.000 0.918 143 S HN 0.262 nan 8.310 nan 0.000 0.448 144 L N 0.859 121.972 121.223 -0.184 0.000 2.612 144 L HA 0.168 4.508 4.340 -0.000 0.000 0.230 144 L C 0.245 176.995 176.870 -0.199 0.000 1.140 144 L CA 0.053 54.773 54.840 -0.201 0.000 0.896 144 L CB -0.659 41.227 42.059 -0.288 0.000 1.065 144 L HN 0.292 nan 8.230 nan 0.000 0.447 145 Q N 1.061 120.752 119.800 -0.182 0.000 2.423 145 Q HA -0.172 4.168 4.340 -0.000 0.000 0.332 145 Q C -0.334 175.568 176.000 -0.163 0.000 1.355 145 Q CA 0.558 56.265 55.803 -0.160 0.000 0.947 145 Q CB -0.829 27.834 28.738 -0.125 0.000 1.189 145 Q HN 0.350 nan 8.270 nan 0.000 0.418 146 K N 1.005 121.280 120.400 -0.208 0.000 2.258 146 K HA 0.088 4.407 4.320 -0.000 0.000 0.264 146 K C 0.146 176.688 176.600 -0.096 0.000 1.007 146 K CA -0.454 55.705 56.287 -0.212 0.000 0.941 146 K CB 0.435 32.714 32.500 -0.369 0.000 0.966 146 K HN 0.138 nan 8.250 nan 0.000 0.480 147 D N 2.506 122.866 120.400 -0.066 0.000 2.363 147 D HA -0.024 4.616 4.640 -0.000 0.000 0.263 147 D C 0.964 177.279 176.300 0.026 0.000 1.258 147 D CA 0.145 54.134 54.000 -0.018 0.000 0.907 147 D CB 0.354 41.146 40.800 -0.014 0.000 1.107 147 D HN 0.361 nan 8.370 nan 0.000 0.495 148 L N 2.933 124.186 121.223 0.051 0.000 2.201 148 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 148 L C 2.130 179.044 176.870 0.073 0.000 1.105 148 L CA 0.615 55.516 54.840 0.101 0.000 0.775 148 L CB -0.218 41.931 42.059 0.149 0.000 0.913 148 L HN 0.418 nan 8.230 nan 0.000 0.440 149 Q N 0.076 119.903 119.800 0.044 0.000 2.226 149 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 149 Q C 2.232 178.251 176.000 0.031 0.000 0.975 149 Q CA 1.519 57.337 55.803 0.026 0.000 0.866 149 Q CB -0.055 28.691 28.738 0.014 0.000 0.915 149 Q HN 0.312 nan 8.270 nan 0.000 0.440 150 E N -0.419 119.808 120.200 0.044 0.000 2.072 150 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 150 E C 1.729 178.391 176.600 0.103 0.000 0.982 150 E CA 1.170 57.603 56.400 0.055 0.000 0.803 150 E CB -0.159 29.567 29.700 0.043 0.000 0.755 150 E HN 0.547 nan 8.360 nan 0.000 0.453 151 E N -0.133 120.149 120.200 0.137 0.000 2.153 151 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 151 E C 2.004 178.713 176.600 0.180 0.000 0.988 151 E CA 1.497 58.036 56.400 0.231 0.000 0.811 151 E CB -0.282 29.574 29.700 0.259 0.000 0.746 151 E HN 0.292 nan 8.360 nan 0.000 0.466 152 M N 0.564 120.202 119.600 0.064 0.000 2.159 152 M HA -0.120 4.360 4.480 -0.000 0.000 0.263 152 M C 1.543 177.803 176.300 -0.066 0.000 1.063 152 M CA 1.181 56.457 55.300 -0.041 0.000 1.110 152 M CB -0.983 31.577 32.600 -0.067 0.000 1.374 152 M HN 0.159 nan 8.290 nan 0.000 0.411 153 N N -0.351 118.351 118.700 0.003 0.000 2.142 153 N HA -0.175 4.565 4.740 -0.000 0.000 0.186 153 N C 1.661 177.195 175.510 0.040 0.000 1.023 153 N CA 1.058 54.108 53.050 0.000 0.000 0.852 153 N CB -0.723 37.783 38.487 0.032 0.000 0.998 153 N HN 0.363 nan 8.380 nan 0.000 0.424 154 Y N 1.585 121.873 120.300 -0.019 0.000 2.070 154 Y HA -0.154 4.396 4.550 -0.000 0.000 0.280 154 Y C 2.298 178.194 175.900 -0.007 0.000 1.148 154 Y CA 1.186 59.289 58.100 0.005 0.000 1.125 154 Y CB -0.763 37.729 38.460 0.055 0.000 0.975 154 Y HN -0.059 nan 8.280 nan 0.000 0.492 155 I N 0.394 120.892 120.570 -0.120 0.000 2.361 155 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 155 I C 2.222 178.112 176.117 -0.378 0.000 1.133 155 I CA 1.221 62.349 61.300 -0.288 0.000 1.413 155 I CB -0.600 37.317 38.000 -0.139 0.000 1.073 155 I HN 0.387 nan 8.210 nan 0.000 0.424 156 I N 0.003 120.364 120.570 -0.348 0.000 2.286 156 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 156 I C 2.518 178.536 176.117 -0.165 0.000 1.115 156 I CA 1.262 62.322 61.300 -0.400 0.000 1.392 156 I CB -0.659 37.126 38.000 -0.358 0.000 1.065 156 I HN 0.272 nan 8.210 nan 0.000 0.418 157 A N 1.266 123.996 122.820 -0.151 0.000 1.873 157 A HA -0.142 4.178 4.320 -0.000 0.000 0.215 157 A C 2.232 179.727 177.584 -0.149 0.000 1.186 157 A CA 1.088 53.063 52.037 -0.102 0.000 0.616 157 A CB -0.519 18.438 19.000 -0.071 0.000 0.823 157 A HN 0.250 nan 8.150 nan 0.000 0.442 158 I N 0.236 120.649 120.570 -0.262 0.000 2.118 158 I HA -0.273 3.897 4.170 -0.000 0.000 0.241 158 I C 2.447 178.430 176.117 -0.224 0.000 1.070 158 I CA 1.615 62.760 61.300 -0.257 0.000 1.327 158 I CB -1.190 36.602 38.000 -0.348 0.000 1.034 158 I HN 0.312 nan 8.210 nan 0.000 0.405 159 I N 0.538 120.929 120.570 -0.297 0.000 2.361 159 I HA -0.271 3.899 4.170 -0.000 0.000 0.251 159 I C 2.409 178.410 176.117 -0.193 0.000 1.133 159 I CA 1.211 62.294 61.300 -0.360 0.000 1.413 159 I CB -0.345 37.328 38.000 -0.545 0.000 1.073 159 I HN 0.287 nan 8.210 nan 0.000 0.424 160 E N 0.666 120.810 120.200 -0.093 0.000 2.110 160 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 160 E C 2.360 178.927 176.600 -0.055 0.000 0.988 160 E CA 1.494 57.861 56.400 -0.054 0.000 0.804 160 E CB -0.059 29.635 29.700 -0.011 0.000 0.745 160 E HN 0.634 nan 8.360 nan 0.000 0.458 161 E N 0.924 121.086 120.200 -0.064 0.000 2.158 161 E HA -0.065 4.285 4.350 -0.000 0.000 0.191 161 E C 0.909 177.485 176.600 -0.040 0.000 0.982 161 E CA 0.709 57.083 56.400 -0.043 0.000 0.823 161 E CB -0.118 29.557 29.700 -0.042 0.000 0.766 161 E HN 0.228 nan 8.360 nan 0.000 0.468 162 Q N -0.209 119.549 119.800 -0.069 0.000 3.075 162 Q HA 0.168 4.508 4.340 -0.000 0.000 0.318 162 Q C -2.190 173.759 176.000 -0.086 0.000 0.907 162 Q CA -1.460 54.309 55.803 -0.057 0.000 0.882 162 Q CB 1.991 30.699 28.738 -0.049 0.000 1.386 162 Q HN 0.307 nan 8.270 nan 0.000 0.408 163 P HA -0.108 nan 4.420 nan 0.000 0.239 163 P C 0.264 177.665 177.300 0.169 0.000 1.184 163 P CA 0.763 63.912 63.100 0.081 0.000 0.760 163 P CB 0.426 32.181 31.700 0.092 0.000 0.884 164 K N -0.262 120.135 120.400 -0.005 0.000 2.478 164 K HA 0.154 4.473 4.320 -0.000 0.000 0.205 164 K C 0.365 176.773 176.600 -0.319 0.000 1.033 164 K CA -0.326 55.878 56.287 -0.139 0.000 1.091 164 K CB 0.048 32.576 32.500 0.048 0.000 0.844 164 K HN 0.090 nan 8.250 nan 0.000 0.507 165 N N 0.665 119.217 118.700 -0.246 0.000 2.419 165 N HA 0.058 4.798 4.740 -0.000 0.000 0.264 165 N C 0.527 175.958 175.510 -0.133 0.000 1.031 165 N CA -0.008 52.969 53.050 -0.123 0.000 0.951 165 N CB 0.584 39.039 38.487 -0.053 0.000 1.101 165 N HN -0.057 nan 8.380 nan 0.000 0.488 166 Y N 2.589 122.902 120.300 0.021 0.000 2.181 166 Y HA -0.176 4.374 4.550 -0.000 0.000 0.288 166 Y C 2.064 178.014 175.900 0.084 0.000 1.146 166 Y CA 1.408 59.583 58.100 0.125 0.000 1.164 166 Y CB 0.138 38.689 38.460 0.152 0.000 0.982 166 Y HN 0.576 nan 8.280 nan 0.000 0.515 167 Q N -0.324 119.579 119.800 0.172 0.000 2.124 167 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 167 Q C 2.506 178.273 176.000 -0.388 0.000 0.977 167 Q CA 1.905 57.697 55.803 -0.018 0.000 0.850 167 Q CB -0.878 27.879 28.738 0.031 0.000 0.901 167 Q HN 0.556 nan 8.270 nan 0.000 0.429 168 V N -3.593 116.044 119.914 -0.462 0.000 2.548 168 V HA -0.129 3.991 4.120 -0.000 0.000 0.249 168 V C 1.583 177.381 176.094 -0.493 0.000 1.055 168 V CA 1.218 63.091 62.300 -0.711 0.000 1.065 168 V CB -0.963 30.494 31.823 -0.611 0.000 0.681 168 V HN 0.334 nan 8.190 nan 0.000 0.462 169 W N 0.288 121.429 121.300 -0.265 0.000 2.418 169 W HA 0.022 4.682 4.660 -0.000 0.000 0.292 169 W C 2.681 179.110 176.519 -0.149 0.000 1.213 169 W CA 1.430 58.649 57.345 -0.211 0.000 1.283 169 W CB -0.440 28.949 29.460 -0.118 0.000 1.119 169 W HN 0.441 nan 8.180 nan 0.000 0.542 170 H N -1.426 117.671 119.070 0.046 0.000 2.357 170 H HA -0.218 4.338 4.556 -0.000 0.000 0.301 170 H C 2.084 177.334 175.328 -0.130 0.000 1.082 170 H CA 2.472 58.503 56.048 -0.028 0.000 1.342 170 H CB -0.585 29.180 29.762 0.004 0.000 1.389 170 H HN 0.150 nan 8.280 nan 0.000 0.511 171 H N 0.355 119.164 119.070 -0.434 0.000 2.319 171 H HA -0.075 4.481 4.556 -0.000 0.000 0.299 171 H C 2.620 177.675 175.328 -0.455 0.000 1.092 171 H CA 2.115 57.855 56.048 -0.514 0.000 1.302 171 H CB -0.127 29.245 29.762 -0.650 0.000 1.373 171 H HN 0.257 nan 8.280 nan 0.000 0.497 172 R N 0.230 120.504 120.500 -0.377 0.000 2.096 172 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 172 R C 2.548 178.693 176.300 -0.259 0.000 1.127 172 R CA 1.582 57.467 56.100 -0.359 0.000 0.968 172 R CB -0.166 29.893 30.300 -0.402 0.000 0.861 172 R HN 0.318 nan 8.270 nan 0.000 0.440 173 R N 0.037 120.398 120.500 -0.231 0.000 2.081 173 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 173 R C 2.063 178.086 176.300 -0.462 0.000 1.131 173 R CA 1.559 57.451 56.100 -0.346 0.000 0.960 173 R CB -0.138 29.848 30.300 -0.524 0.000 0.856 173 R HN 0.112 nan 8.270 nan 0.000 0.436 174 V N 1.446 120.998 119.914 -0.604 0.000 2.343 174 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 174 V C 2.390 177.980 176.094 -0.840 0.000 1.051 174 V CA 1.696 63.549 62.300 -0.745 0.000 1.036 174 V CB -0.407 30.845 31.823 -0.951 0.000 0.654 174 V HN 0.345 nan 8.190 nan 0.000 0.451 175 L N -0.448 120.341 121.223 -0.723 0.000 2.012 175 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 175 L C 2.502 179.322 176.870 -0.084 0.000 1.073 175 L CA 1.318 55.899 54.840 -0.432 0.000 0.748 175 L CB -0.723 41.133 42.059 -0.338 0.000 0.891 175 L HN 0.202 nan 8.230 nan 0.000 0.431 176 V N -0.141 119.762 119.914 -0.018 0.000 2.407 176 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 176 V C 2.356 178.664 176.094 0.357 0.000 1.055 176 V CA 1.784 64.191 62.300 0.179 0.000 1.049 176 V CB -0.506 31.513 31.823 0.327 0.000 0.662 176 V HN 0.458 nan 8.190 nan 0.000 0.455 177 E N -1.022 119.389 120.200 0.351 0.000 2.051 177 E HA -0.224 4.125 4.350 -0.000 0.000 0.192 177 E C 2.121 178.971 176.600 0.416 0.000 0.991 177 E CA 1.636 58.294 56.400 0.430 0.000 0.799 177 E CB -0.195 29.679 29.700 0.291 0.000 0.748 177 E HN 0.636 nan 8.360 nan 0.000 0.449 178 W N 0.907 122.283 121.300 0.126 0.000 2.333 178 W HA -0.137 4.522 4.660 -0.000 0.000 0.316 178 W C 2.077 178.645 176.519 0.082 0.000 1.215 178 W CA 0.806 58.198 57.345 0.078 0.000 1.278 178 W CB -1.083 28.396 29.460 0.031 0.000 1.154 178 W HN 0.111 nan 8.180 nan 0.000 0.486 179 L N 0.265 121.686 121.223 0.330 0.000 2.291 179 L HA -0.118 4.222 4.340 -0.000 0.000 0.214 179 L C 1.253 178.235 176.870 0.187 0.000 1.120 179 L CA 0.967 55.926 54.840 0.198 0.000 0.799 179 L CB -0.687 41.449 42.059 0.129 0.000 0.925 179 L HN -0.087 nan 8.230 nan 0.000 0.446 180 K N 0.527 121.093 120.400 0.277 0.000 3.069 180 K HA -0.220 4.100 4.320 -0.000 0.000 0.267 180 K C -0.268 176.466 176.600 0.223 0.000 1.082 180 K CA 0.822 57.334 56.287 0.374 0.000 0.782 180 K CB -1.783 30.876 32.500 0.264 0.000 1.230 180 K HN 0.369 nan 8.250 nan 0.000 0.488 181 D N 0.283 120.700 120.400 0.028 0.000 2.454 181 D HA 0.249 4.889 4.640 -0.000 0.000 0.247 181 D C -1.702 174.399 176.300 -0.331 0.000 1.129 181 D CA -1.915 52.012 54.000 -0.122 0.000 0.877 181 D CB 1.260 42.036 40.800 -0.039 0.000 1.082 181 D HN -0.059 nan 8.370 nan 0.000 0.537 182 P HA 0.038 nan 4.420 nan 0.000 0.267 182 P C 1.026 178.139 177.300 -0.311 0.000 1.289 182 P CA 0.018 62.736 63.100 -0.636 0.000 0.866 182 P CB 0.316 31.293 31.700 -1.205 0.000 1.309 183 S N 1.630 117.200 115.700 -0.216 0.000 2.413 183 S HA -0.261 4.209 4.470 -0.000 0.000 0.237 183 S C 1.738 176.284 174.600 -0.090 0.000 1.044 183 S CA 1.636 59.760 58.200 -0.127 0.000 1.024 183 S CB -1.261 61.887 63.200 -0.086 0.000 0.829 183 S HN 0.472 nan 8.310 nan 0.000 0.475 184 Q N -0.656 119.096 119.800 -0.080 0.000 2.194 184 Q HA 0.341 4.681 4.340 -0.000 0.000 0.214 184 Q C 1.129 177.139 176.000 0.016 0.000 0.838 184 Q CA -0.310 55.472 55.803 -0.035 0.000 0.972 184 Q CB 0.164 28.879 28.738 -0.039 0.000 1.131 184 Q HN 0.290 nan 8.270 nan 0.000 0.498 185 E N 1.984 122.185 120.200 0.001 0.000 2.015 185 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 185 E C 2.033 178.697 176.600 0.107 0.000 0.991 185 E CA 0.976 57.443 56.400 0.112 0.000 0.802 185 E CB -0.266 29.473 29.700 0.066 0.000 0.759 185 E HN 0.386 nan 8.360 nan 0.000 0.447 186 L N 0.867 122.073 121.223 -0.028 0.000 2.081 186 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 186 L C 2.632 179.427 176.870 -0.126 0.000 1.080 186 L CA 1.497 56.266 54.840 -0.119 0.000 0.754 186 L CB -0.421 41.530 42.059 -0.180 0.000 0.893 186 L HN 0.218 nan 8.230 nan 0.000 0.433 187 E N 0.003 120.174 120.200 -0.050 0.000 2.072 187 E HA -0.236 4.114 4.350 -0.000 0.000 0.190 187 E C 2.163 178.774 176.600 0.018 0.000 0.982 187 E CA 0.880 57.261 56.400 -0.032 0.000 0.803 187 E CB -0.062 29.637 29.700 -0.002 0.000 0.755 187 E HN 0.358 nan 8.360 nan 0.000 0.453 188 F N 1.631 121.546 119.950 -0.058 0.000 2.095 188 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 188 F C 1.909 177.693 175.800 -0.027 0.000 1.104 188 F CA 1.544 59.518 58.000 -0.044 0.000 1.232 188 F CB -0.321 38.654 39.000 -0.041 0.000 0.987 188 F HN -0.008 nan 8.300 nan 0.000 0.475 189 I N 0.452 120.920 120.570 -0.170 0.000 2.286 189 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 189 I C 2.690 178.621 176.117 -0.310 0.000 1.115 189 I CA 1.188 62.324 61.300 -0.272 0.000 1.392 189 I CB -1.009 36.931 38.000 -0.099 0.000 1.065 189 I HN 0.273 nan 8.210 nan 0.000 0.418 190 A N 0.535 123.212 122.820 -0.239 0.000 1.933 190 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 190 A C 1.929 179.446 177.584 -0.113 0.000 1.175 190 A CA 2.021 53.973 52.037 -0.141 0.000 0.628 190 A CB -0.504 18.431 19.000 -0.108 0.000 0.814 190 A HN 0.361 nan 8.150 nan 0.000 0.444 191 D N 0.091 120.391 120.400 -0.165 0.000 2.097 191 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 191 D C 1.934 178.119 176.300 -0.190 0.000 0.984 191 D CA 0.930 54.843 54.000 -0.146 0.000 0.826 191 D CB -0.301 40.418 40.800 -0.134 0.000 0.973 191 D HN 0.325 nan 8.370 nan 0.000 0.460 192 I N 1.085 121.456 120.570 -0.332 0.000 2.226 192 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 192 I C 2.408 178.431 176.117 -0.156 0.000 1.100 192 I CA 0.749 61.890 61.300 -0.264 0.000 1.374 192 I CB -0.937 36.872 38.000 -0.320 0.000 1.057 192 I HN 0.059 nan 8.210 nan 0.000 0.413 193 L N 0.170 121.277 121.223 -0.192 0.000 2.549 193 L HA -0.168 4.172 4.340 -0.000 0.000 0.230 193 L C 1.902 178.742 176.870 -0.051 0.000 1.162 193 L CA 0.805 55.554 54.840 -0.152 0.000 0.834 193 L CB -0.727 41.190 42.059 -0.237 0.000 0.947 193 L HN 0.383 nan 8.230 nan 0.000 0.452 194 N N -0.220 118.449 118.700 -0.052 0.000 2.376 194 N HA -0.156 4.584 4.740 -0.000 0.000 0.177 194 N C 1.606 177.111 175.510 -0.008 0.000 1.024 194 N CA 0.494 53.533 53.050 -0.017 0.000 0.893 194 N CB 0.238 38.713 38.487 -0.020 0.000 0.980 194 N HN 0.525 nan 8.380 nan 0.000 0.439 195 Q N -0.561 119.229 119.800 -0.018 0.000 2.360 195 Q HA 0.096 4.436 4.340 -0.000 0.000 0.202 195 Q C -0.748 175.262 176.000 0.017 0.000 0.915 195 Q CA 0.467 56.270 55.803 -0.001 0.000 0.943 195 Q CB 0.609 29.341 28.738 -0.008 0.000 1.064 195 Q HN -0.030 nan 8.270 nan 0.000 0.511 196 D N -0.377 120.036 120.400 0.021 0.000 2.349 196 D HA 0.185 4.825 4.640 -0.000 0.000 0.224 196 D C -0.328 176.013 176.300 0.069 0.000 1.323 196 D CA 0.035 54.066 54.000 0.051 0.000 0.917 196 D CB 0.723 41.559 40.800 0.061 0.000 1.524 196 D HN 0.070 nan 8.370 nan 0.000 0.505 197 A N 3.173 126.055 122.820 0.104 0.000 2.259 197 A HA -0.067 4.253 4.320 -0.000 0.000 0.212 197 A C 1.380 179.194 177.584 0.384 0.000 1.178 197 A CA 0.918 53.067 52.037 0.187 0.000 0.734 197 A CB 0.022 19.123 19.000 0.169 0.000 0.774 197 A HN 0.420 nan 8.150 nan 0.000 0.481 198 K N -0.275 120.298 120.400 0.288 0.000 2.447 198 K HA 0.082 4.402 4.320 -0.000 0.000 0.205 198 K C 0.055 176.842 176.600 0.311 0.000 1.059 198 K CA -0.432 56.056 56.287 0.336 0.000 1.065 198 K CB 0.239 32.852 32.500 0.188 0.000 0.885 198 K HN 0.276 nan 8.250 nan 0.000 0.545 199 N N 1.613 120.441 118.700 0.213 0.000 2.394 199 N HA -0.139 4.601 4.740 -0.000 0.000 0.277 199 N C 0.505 176.098 175.510 0.137 0.000 1.346 199 N CA 0.496 53.626 53.050 0.133 0.000 0.910 199 N CB 0.161 38.673 38.487 0.042 0.000 1.201 199 N HN 0.196 nan 8.380 nan 0.000 0.488 200 Y N 4.610 124.899 120.300 -0.019 0.000 2.207 200 Y HA -0.255 4.295 4.550 -0.000 0.000 0.287 200 Y C 2.088 177.817 175.900 -0.284 0.000 1.156 200 Y CA 1.737 59.774 58.100 -0.104 0.000 1.182 200 Y CB 0.037 38.367 38.460 -0.217 0.000 0.979 200 Y HN 0.712 nan 8.280 nan 0.000 0.521 201 H N -1.298 117.622 119.070 -0.249 0.000 2.353 201 H HA -0.145 4.411 4.556 -0.000 0.000 0.300 201 H C 2.333 176.987 175.328 -1.124 0.000 1.090 201 H CA 1.236 56.821 56.048 -0.772 0.000 1.327 201 H CB -0.628 28.386 29.762 -1.246 0.000 1.383 201 H HN 0.486 nan 8.280 nan 0.000 0.508 202 A N 0.916 123.255 122.820 -0.802 0.000 1.858 202 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 202 A C 2.298 179.587 177.584 -0.492 0.000 1.190 202 A CA 1.321 52.917 52.037 -0.736 0.000 0.617 202 A CB -1.215 17.495 19.000 -0.483 0.000 0.827 202 A HN 0.439 nan 8.150 nan 0.000 0.443 203 W N -0.327 120.795 121.300 -0.297 0.000 2.363 203 W HA -0.140 4.520 4.660 -0.000 0.000 0.296 203 W C 2.654 178.985 176.519 -0.313 0.000 1.212 203 W CA 1.437 58.615 57.345 -0.278 0.000 1.260 203 W CB -0.161 29.093 29.460 -0.343 0.000 1.131 203 W HN 0.543 nan 8.180 nan 0.000 0.530 204 Q N -0.425 119.278 119.800 -0.162 0.000 2.046 204 Q HA -0.291 4.048 4.340 -0.000 0.000 0.200 204 Q C 2.102 178.107 176.000 0.008 0.000 0.975 204 Q CA 2.078 57.806 55.803 -0.125 0.000 0.836 204 Q CB -0.430 28.239 28.738 -0.114 0.000 0.896 204 Q HN 0.382 nan 8.270 nan 0.000 0.428 205 H N 0.045 119.043 119.070 -0.119 0.000 2.353 205 H HA -0.051 4.505 4.556 -0.000 0.000 0.300 205 H C 2.089 177.524 175.328 0.180 0.000 1.090 205 H CA 1.999 58.097 56.048 0.083 0.000 1.327 205 H CB 0.089 29.896 29.762 0.075 0.000 1.383 205 H HN 0.154 nan 8.280 nan 0.000 0.508 206 R N 0.060 120.598 120.500 0.063 0.000 2.081 206 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 206 R C 2.271 178.564 176.300 -0.011 0.000 1.131 206 R CA 1.925 58.026 56.100 0.001 0.000 0.960 206 R CB -0.006 30.260 30.300 -0.057 0.000 0.856 206 R HN 0.526 nan 8.270 nan 0.000 0.436 207 Q N -1.138 118.632 119.800 -0.049 0.000 2.167 207 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 207 Q C 1.682 177.708 176.000 0.045 0.000 0.970 207 Q CA 1.492 57.202 55.803 -0.154 0.000 0.855 207 Q CB -0.194 28.189 28.738 -0.593 0.000 0.911 207 Q HN 0.475 nan 8.270 nan 0.000 0.438 208 W N 0.885 122.135 121.300 -0.083 0.000 2.355 208 W HA -0.198 4.462 4.660 -0.000 0.000 0.309 208 W C 1.813 178.317 176.519 -0.024 0.000 1.206 208 W CA 1.294 58.617 57.345 -0.038 0.000 1.284 208 W CB -0.421 28.997 29.460 -0.069 0.000 1.145 208 W HN -0.193 nan 8.180 nan 0.000 0.502 209 V N 1.587 121.343 119.914 -0.264 0.000 2.255 209 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 209 V C 2.344 178.243 176.094 -0.325 0.000 1.051 209 V CA 2.374 64.419 62.300 -0.424 0.000 1.018 209 V CB -1.087 30.609 31.823 -0.211 0.000 0.641 209 V HN 0.238 nan 8.190 nan 0.000 0.445 210 I N -0.382 120.007 120.570 -0.301 0.000 2.151 210 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 210 I C 2.660 178.353 176.117 -0.706 0.000 1.080 210 I CA 2.112 63.103 61.300 -0.515 0.000 1.339 210 I CB -0.345 37.346 38.000 -0.515 0.000 1.039 210 I HN 0.373 nan 8.210 nan 0.000 0.409 211 Q N 0.872 120.419 119.800 -0.421 0.000 2.046 211 Q HA -0.261 4.079 4.340 -0.000 0.000 0.200 211 Q C 2.045 177.916 176.000 -0.214 0.000 0.975 211 Q CA 1.747 57.452 55.803 -0.163 0.000 0.836 211 Q CB -0.056 28.759 28.738 0.129 0.000 0.896 211 Q HN 0.293 nan 8.270 nan 0.000 0.428 212 E N -0.728 119.202 120.200 -0.450 0.000 2.110 212 E HA -0.135 4.214 4.350 -0.000 0.000 0.193 212 E C 0.303 176.455 176.600 -0.747 0.000 0.988 212 E CA 1.220 57.221 56.400 -0.666 0.000 0.804 212 E CB -0.033 28.953 29.700 -1.191 0.000 0.745 212 E HN 0.449 nan 8.360 nan 0.000 0.458 213 F N 0.229 119.955 119.950 -0.374 0.000 2.668 213 F HA 0.293 4.820 4.527 -0.000 0.000 0.301 213 F C -0.061 175.619 175.800 -0.200 0.000 1.106 213 F CA -0.062 57.789 58.000 -0.248 0.000 1.289 213 F CB -0.128 38.719 39.000 -0.254 0.000 1.006 213 F HN -0.115 nan 8.300 nan 0.000 0.535 214 R N 0.581 121.021 120.500 -0.101 0.000 3.092 214 R HA -0.228 4.112 4.340 -0.000 0.000 0.245 214 R C -1.617 174.594 176.300 -0.148 0.000 0.881 214 R CA 0.588 56.653 56.100 -0.058 0.000 0.614 214 R CB -2.573 27.823 30.300 0.161 0.000 1.128 214 R HN 0.521 nan 8.270 nan 0.000 0.483 215 L N 1.304 122.270 121.223 -0.428 0.000 2.956 215 L HA 0.295 4.635 4.340 -0.000 0.000 0.232 215 L C 0.561 177.244 176.870 -0.311 0.000 1.291 215 L CA -0.681 53.996 54.840 -0.271 0.000 1.122 215 L CB -0.194 41.729 42.059 -0.226 0.000 1.461 215 L HN 0.420 nan 8.230 nan 0.000 0.470 216 W N -0.402 120.877 121.300 -0.034 0.000 2.576 216 W HA -0.036 4.623 4.660 -0.000 0.000 0.270 216 W C 1.904 178.401 176.519 -0.038 0.000 1.255 216 W CA -0.061 57.254 57.345 -0.050 0.000 1.314 216 W CB -0.115 29.287 29.460 -0.097 0.000 1.101 216 W HN 0.334 nan 8.180 nan 0.000 0.595 217 D N 0.988 121.490 120.400 0.171 0.000 2.242 217 D HA -0.263 4.377 4.640 -0.000 0.000 0.190 217 D C 0.927 177.266 176.300 0.065 0.000 1.012 217 D CA 1.952 56.007 54.000 0.091 0.000 0.875 217 D CB -0.649 40.182 40.800 0.052 0.000 0.922 217 D HN 0.319 nan 8.370 nan 0.000 0.448 218 N N -0.661 118.072 118.700 0.054 0.000 2.184 218 N HA 0.006 4.746 4.740 -0.000 0.000 0.206 218 N C 1.181 176.746 175.510 0.093 0.000 1.151 218 N CA -0.016 53.067 53.050 0.054 0.000 0.878 218 N CB 0.585 39.089 38.487 0.029 0.000 1.014 218 N HN 0.036 nan 8.380 nan 0.000 0.512 219 E N 0.899 121.167 120.200 0.114 0.000 2.077 219 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 219 E C 1.557 178.270 176.600 0.189 0.000 0.989 219 E CA 0.703 57.214 56.400 0.184 0.000 0.800 219 E CB -0.184 29.641 29.700 0.209 0.000 0.746 219 E HN 0.194 nan 8.360 nan 0.000 0.452 220 L N 0.892 122.182 121.223 0.112 0.000 2.187 220 L HA -0.160 4.180 4.340 -0.000 0.000 0.213 220 L C 2.268 179.139 176.870 0.001 0.000 1.100 220 L CA 1.904 56.760 54.840 0.028 0.000 0.765 220 L CB -0.517 41.525 42.059 -0.029 0.000 0.904 220 L HN 0.276 nan 8.230 nan 0.000 0.437 221 Q N -2.186 117.642 119.800 0.045 0.000 2.137 221 Q HA -0.246 4.094 4.340 -0.000 0.000 0.198 221 Q C 2.208 178.253 176.000 0.074 0.000 0.960 221 Q CA 1.373 57.198 55.803 0.037 0.000 0.847 221 Q CB -0.301 28.467 28.738 0.050 0.000 0.915 221 Q HN 0.610 nan 8.270 nan 0.000 0.448 222 Y N 0.514 120.820 120.300 0.010 0.000 2.181 222 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 222 Y C 1.942 177.861 175.900 0.031 0.000 1.146 222 Y CA 1.364 59.480 58.100 0.028 0.000 1.164 222 Y CB -0.354 38.136 38.460 0.051 0.000 0.982 222 Y HN -0.067 nan 8.280 nan 0.000 0.515 223 V N 0.504 120.409 119.914 -0.016 0.000 2.295 223 V HA -0.306 3.813 4.120 -0.000 0.000 0.246 223 V C 2.089 178.058 176.094 -0.209 0.000 1.049 223 V CA 2.293 64.508 62.300 -0.141 0.000 1.024 223 V CB -0.682 31.082 31.823 -0.097 0.000 0.648 223 V HN 0.349 nan 8.190 nan 0.000 0.447 224 D N -0.648 119.663 120.400 -0.150 0.000 2.149 224 D HA -0.218 4.422 4.640 -0.000 0.000 0.198 224 D C 2.166 178.410 176.300 -0.093 0.000 0.990 224 D CA 1.542 55.482 54.000 -0.101 0.000 0.839 224 D CB -0.224 40.538 40.800 -0.062 0.000 0.948 224 D HN 0.578 nan 8.370 nan 0.000 0.460 225 Q N 0.177 119.907 119.800 -0.117 0.000 2.046 225 Q HA -0.104 4.236 4.340 -0.000 0.000 0.200 225 Q C 2.357 178.261 176.000 -0.159 0.000 0.975 225 Q CA 0.782 56.516 55.803 -0.115 0.000 0.836 225 Q CB -0.144 28.532 28.738 -0.103 0.000 0.896 225 Q HN 0.286 nan 8.270 nan 0.000 0.428 226 L N 0.581 121.644 121.223 -0.267 0.000 2.093 226 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 226 L C 2.503 179.281 176.870 -0.153 0.000 1.085 226 L CA 0.678 55.384 54.840 -0.224 0.000 0.755 226 L CB -0.306 41.583 42.059 -0.283 0.000 0.904 226 L HN 0.338 nan 8.230 nan 0.000 0.435 227 L N -0.538 120.568 121.223 -0.195 0.000 2.265 227 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 227 L C 2.755 179.567 176.870 -0.097 0.000 1.117 227 L CA 0.942 55.664 54.840 -0.196 0.000 0.782 227 L CB -0.360 41.505 42.059 -0.323 0.000 0.914 227 L HN 0.112 nan 8.230 nan 0.000 0.441 228 K N -0.629 119.724 120.400 -0.077 0.000 2.167 228 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 228 K C 1.806 178.390 176.600 -0.026 0.000 1.052 228 K CA 0.810 57.072 56.287 -0.042 0.000 0.956 228 K CB -0.186 32.294 32.500 -0.033 0.000 0.735 228 K HN 0.497 nan 8.250 nan 0.000 0.451 229 E N 0.103 120.283 120.200 -0.035 0.000 2.152 229 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 229 E C 0.099 176.701 176.600 0.004 0.000 0.983 229 E CA 1.133 57.524 56.400 -0.015 0.000 0.818 229 E CB 0.199 29.886 29.700 -0.022 0.000 0.758 229 E HN 0.270 nan 8.360 nan 0.000 0.467 230 D N -0.776 119.626 120.400 0.004 0.000 2.362 230 D HA -0.038 4.602 4.640 -0.000 0.000 0.228 230 D C -0.106 176.226 176.300 0.052 0.000 1.326 230 D CA -0.171 53.850 54.000 0.035 0.000 0.927 230 D CB 0.872 41.699 40.800 0.045 0.000 1.501 230 D HN -0.119 nan 8.370 nan 0.000 0.519 231 V N 4.362 124.322 119.914 0.077 0.000 3.186 231 V HA -0.004 4.116 4.120 -0.000 0.000 0.270 231 V C 1.621 177.891 176.094 0.292 0.000 1.149 231 V CA 1.490 63.888 62.300 0.163 0.000 1.160 231 V CB -0.384 31.527 31.823 0.148 0.000 0.758 231 V HN 0.456 nan 8.190 nan 0.000 0.516 232 R N 0.201 120.808 120.500 0.179 0.000 2.334 232 R HA 0.130 4.470 4.340 -0.000 0.000 0.216 232 R C 0.749 177.140 176.300 0.151 0.000 0.905 232 R CA -0.175 56.016 56.100 0.152 0.000 1.064 232 R CB -0.092 30.269 30.300 0.101 0.000 1.046 232 R HN 0.382 nan 8.270 nan 0.000 0.508 233 N N 1.773 120.568 118.700 0.158 0.000 2.400 233 N HA -0.076 4.664 4.740 -0.000 0.000 0.267 233 N C 0.439 176.034 175.510 0.142 0.000 1.208 233 N CA 0.286 53.402 53.050 0.109 0.000 0.951 233 N CB 0.529 39.054 38.487 0.063 0.000 1.227 233 N HN 0.043 nan 8.380 nan 0.000 0.488 234 N N 1.822 120.579 118.700 0.095 0.000 2.272 234 N HA -0.104 4.636 4.740 -0.000 0.000 0.185 234 N C 1.080 176.564 175.510 -0.044 0.000 1.014 234 N CA 1.228 54.322 53.050 0.073 0.000 0.870 234 N CB 0.269 38.762 38.487 0.011 0.000 0.975 234 N HN 0.373 nan 8.380 nan 0.000 0.433 235 S N -1.090 114.488 115.700 -0.203 0.000 2.383 235 S HA -0.047 4.423 4.470 -0.000 0.000 0.227 235 S C 1.949 176.056 174.600 -0.822 0.000 1.026 235 S CA 0.867 58.702 58.200 -0.608 0.000 0.981 235 S CB -0.158 62.516 63.200 -0.876 0.000 0.818 235 S HN 0.177 nan 8.310 nan 0.000 0.472 236 V N -0.047 119.541 119.914 -0.544 0.000 2.427 236 V HA -0.136 3.984 4.120 -0.000 0.000 0.248 236 V C 1.847 177.713 176.094 -0.380 0.000 1.051 236 V CA 1.286 63.291 62.300 -0.493 0.000 1.048 236 V CB -0.792 30.842 31.823 -0.315 0.000 0.666 236 V HN 0.563 nan 8.190 nan 0.000 0.456 237 W N 0.577 121.728 121.300 -0.250 0.000 2.363 237 W HA -0.150 4.510 4.660 -0.000 0.000 0.296 237 W C 2.509 178.944 176.519 -0.141 0.000 1.212 237 W CA 1.709 58.916 57.345 -0.230 0.000 1.260 237 W CB -0.508 28.840 29.460 -0.187 0.000 1.131 237 W HN 0.305 nan 8.180 nan 0.000 0.530 238 N N 0.104 118.834 118.700 0.050 0.000 2.188 238 N HA -0.236 4.504 4.740 -0.000 0.000 0.184 238 N C 1.733 177.297 175.510 0.090 0.000 1.018 238 N CA 1.639 54.723 53.050 0.057 0.000 0.858 238 N CB -0.326 38.107 38.487 -0.089 0.000 0.989 238 N HN 0.008 nan 8.380 nan 0.000 0.426 239 Q N 0.803 120.544 119.800 -0.098 0.000 2.084 239 Q HA -0.067 4.272 4.340 -0.000 0.000 0.202 239 Q C 2.093 178.233 176.000 0.233 0.000 0.978 239 Q CA 1.429 57.270 55.803 0.062 0.000 0.844 239 Q CB -0.244 28.439 28.738 -0.090 0.000 0.898 239 Q HN 0.322 nan 8.270 nan 0.000 0.426 240 R N -0.969 119.572 120.500 0.067 0.000 2.083 240 R HA -0.208 4.132 4.340 -0.000 0.000 0.237 240 R C 2.368 178.827 176.300 0.264 0.000 1.137 240 R CA 1.692 57.819 56.100 0.045 0.000 0.951 240 R CB -0.525 29.632 30.300 -0.239 0.000 0.851 240 R HN 0.519 nan 8.270 nan 0.000 0.434 241 H N -0.274 119.008 119.070 0.353 0.000 2.421 241 H HA -0.178 4.378 4.556 -0.000 0.000 0.298 241 H C 1.830 177.399 175.328 0.401 0.000 1.087 241 H CA 1.802 58.166 56.048 0.528 0.000 1.330 241 H CB -0.233 29.840 29.762 0.519 0.000 1.388 241 H HN 0.234 nan 8.280 nan 0.000 0.526 242 F N 1.186 121.337 119.950 0.337 0.000 2.075 242 F HA -0.199 4.328 4.527 -0.000 0.000 0.297 242 F C 2.359 178.300 175.800 0.236 0.000 1.113 242 F CA 1.571 59.744 58.000 0.288 0.000 1.218 242 F CB -0.888 38.273 39.000 0.269 0.000 0.984 242 F HN -0.042 nan 8.300 nan 0.000 0.472 243 V N 1.280 121.269 119.914 0.125 0.000 2.220 243 V HA -0.338 3.782 4.120 -0.000 0.000 0.246 243 V C 2.548 178.498 176.094 -0.240 0.000 1.049 243 V CA 2.394 64.690 62.300 -0.006 0.000 1.003 243 V CB -0.779 31.131 31.823 0.146 0.000 0.634 243 V HN 0.404 nan 8.190 nan 0.000 0.444 244 I N 1.225 121.684 120.570 -0.185 0.000 2.118 244 I HA -0.285 3.885 4.170 -0.000 0.000 0.241 244 I C 2.639 178.476 176.117 -0.467 0.000 1.070 244 I CA 2.145 63.223 61.300 -0.371 0.000 1.327 244 I CB -0.627 37.091 38.000 -0.470 0.000 1.034 244 I HN 0.517 nan 8.210 nan 0.000 0.405 245 S N 0.296 115.786 115.700 -0.350 0.000 2.469 245 S HA -0.094 4.376 4.470 -0.000 0.000 0.238 245 S C 1.480 175.890 174.600 -0.316 0.000 0.998 245 S CA 0.928 58.973 58.200 -0.257 0.000 0.957 245 S CB -0.389 62.728 63.200 -0.139 0.000 0.764 245 S HN 0.451 nan 8.310 nan 0.000 0.514 246 N N 1.098 119.487 118.700 -0.519 0.000 2.236 246 N HA 0.119 4.859 4.740 -0.000 0.000 0.196 246 N C 1.124 176.076 175.510 -0.930 0.000 1.114 246 N CA 1.081 53.666 53.050 -0.776 0.000 0.859 246 N CB 0.803 38.531 38.487 -1.264 0.000 0.982 246 N HN 0.813 nan 8.380 nan 0.000 0.493 247 T N -2.752 111.386 114.554 -0.693 0.000 2.995 247 T HA -0.007 4.343 4.350 -0.000 0.000 0.170 247 T C 1.942 176.419 174.700 -0.372 0.000 0.844 247 T CA 0.888 62.649 62.100 -0.565 0.000 1.137 247 T CB -0.706 67.875 68.868 -0.478 0.000 2.193 247 T HN 0.005 nan 8.240 nan 0.000 0.384 248 T N -0.257 114.101 114.554 -0.327 0.000 2.867 248 T HA 0.389 4.739 4.350 -0.000 0.000 0.268 248 T C 1.516 176.055 174.700 -0.268 0.000 1.057 248 T CA 1.127 63.069 62.100 -0.265 0.000 1.136 248 T CB -1.407 67.310 68.868 -0.250 0.000 0.874 248 T HN 1.774 nan 8.240 nan 0.000 0.466 249 G N 0.242 108.830 108.800 -0.354 0.000 2.757 249 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.638 249 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.638 249 G C -0.223 174.446 174.900 -0.384 0.000 1.344 249 G CA -0.139 44.789 45.100 -0.287 0.000 0.855 249 G HN 0.372 nan 8.290 nan 0.000 0.537 250 Y N 0.098 120.340 120.300 -0.096 0.000 2.467 250 Y HA 0.335 4.885 4.550 -0.000 0.000 0.250 250 Y C 2.715 178.593 175.900 -0.037 0.000 1.155 250 Y CA 0.898 58.956 58.100 -0.070 0.000 1.249 250 Y CB 0.929 39.345 38.460 -0.073 0.000 1.146 250 Y HN 0.424 nan 8.280 nan 0.000 0.524 251 S N -0.504 115.236 115.700 0.067 0.000 2.453 251 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 251 S C 0.493 175.109 174.600 0.027 0.000 1.005 251 S CA 0.722 58.952 58.200 0.050 0.000 0.949 251 S CB -0.280 62.934 63.200 0.024 0.000 0.774 251 S HN 0.372 nan 8.310 nan 0.000 0.510 252 D N 1.635 122.030 120.400 -0.008 0.000 2.348 252 D HA 0.079 4.719 4.640 -0.000 0.000 0.259 252 D C 1.119 177.424 176.300 0.008 0.000 1.296 252 D CA -0.022 53.968 54.000 -0.016 0.000 0.931 252 D CB 0.335 41.104 40.800 -0.052 0.000 1.067 252 D HN 0.042 nan 8.370 nan 0.000 0.503 253 R N 3.148 123.665 120.500 0.028 0.000 2.185 253 R HA -0.221 4.119 4.340 -0.000 0.000 0.247 253 R C 1.739 178.058 176.300 0.033 0.000 1.159 253 R CA 1.315 57.443 56.100 0.047 0.000 0.988 253 R CB -0.275 30.056 30.300 0.051 0.000 0.871 253 R HN 0.520 nan 8.270 nan 0.000 0.458 254 A N 0.596 123.423 122.820 0.011 0.000 1.898 254 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 254 A C 2.385 179.967 177.584 -0.004 0.000 1.181 254 A CA 1.188 53.226 52.037 0.002 0.000 0.620 254 A CB -0.288 18.705 19.000 -0.011 0.000 0.819 254 A HN 0.105 nan 8.150 nan 0.000 0.442 255 V N -0.288 119.612 119.914 -0.022 0.000 2.323 255 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 255 V C 2.453 178.557 176.094 0.016 0.000 1.041 255 V CA 1.747 64.019 62.300 -0.047 0.000 1.025 255 V CB -0.857 30.887 31.823 -0.132 0.000 0.656 255 V HN 0.555 nan 8.190 nan 0.000 0.451 256 L N 0.750 122.010 121.223 0.060 0.000 2.013 256 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 256 L C 2.475 179.387 176.870 0.069 0.000 1.073 256 L CA 2.551 57.463 54.840 0.119 0.000 0.753 256 L CB -0.767 41.354 42.059 0.102 0.000 0.890 256 L HN 0.458 nan 8.230 nan 0.000 0.432 257 E N -0.103 120.125 120.200 0.047 0.000 2.058 257 E HA -0.287 4.063 4.350 -0.000 0.000 0.194 257 E C 2.460 179.089 176.600 0.048 0.000 0.997 257 E CA 1.815 58.237 56.400 0.035 0.000 0.801 257 E CB -0.375 29.345 29.700 0.033 0.000 0.746 257 E HN 0.477 nan 8.360 nan 0.000 0.450 258 R N 0.000 120.529 120.500 0.048 0.000 2.091 258 R HA -0.164 4.176 4.340 -0.000 0.000 0.238 258 R C 2.008 178.380 176.300 0.119 0.000 1.136 258 R CA 1.711 57.846 56.100 0.059 0.000 0.959 258 R CB -0.140 30.170 30.300 0.017 0.000 0.856 258 R HN 0.141 nan 8.270 nan 0.000 0.437 259 E N 0.133 120.417 120.200 0.141 0.000 2.047 259 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 259 E C 2.105 178.876 176.600 0.285 0.000 0.987 259 E CA 1.191 57.753 56.400 0.270 0.000 0.799 259 E CB -0.289 29.628 29.700 0.361 0.000 0.752 259 E HN 0.206 nan 8.360 nan 0.000 0.449 260 V N 1.300 121.294 119.914 0.134 0.000 2.407 260 V HA -0.254 3.865 4.120 -0.000 0.000 0.248 260 V C 2.509 178.629 176.094 0.044 0.000 1.055 260 V CA 1.770 64.096 62.300 0.043 0.000 1.049 260 V CB -0.424 31.364 31.823 -0.058 0.000 0.662 260 V HN 0.186 nan 8.190 nan 0.000 0.455 261 Q N -0.712 119.129 119.800 0.069 0.000 2.079 261 Q HA -0.212 4.128 4.340 -0.000 0.000 0.200 261 Q C 2.048 178.100 176.000 0.088 0.000 0.974 261 Q CA 1.962 57.794 55.803 0.048 0.000 0.840 261 Q CB -0.606 28.164 28.738 0.053 0.000 0.898 261 Q HN 0.733 nan 8.270 nan 0.000 0.430 262 Y N 0.141 120.463 120.300 0.038 0.000 2.128 262 Y HA -0.239 4.311 4.550 -0.000 0.000 0.284 262 Y C 2.045 177.996 175.900 0.085 0.000 1.154 262 Y CA 2.265 60.396 58.100 0.052 0.000 1.149 262 Y CB -0.460 38.042 38.460 0.070 0.000 0.976 262 Y HN 0.131 nan 8.280 nan 0.000 0.505 263 T N 1.143 115.837 114.554 0.233 0.000 2.737 263 T HA -0.160 4.190 4.350 -0.000 0.000 0.265 263 T C 2.025 176.640 174.700 -0.142 0.000 1.038 263 T CA 1.659 63.846 62.100 0.144 0.000 1.144 263 T CB -0.570 68.448 68.868 0.251 0.000 0.866 263 T HN 0.311 nan 8.240 nan 0.000 0.434 264 L N 0.894 122.015 121.223 -0.169 0.000 2.127 264 L HA -0.110 4.229 4.340 -0.000 0.000 0.211 264 L C 2.850 179.589 176.870 -0.218 0.000 1.089 264 L CA 1.033 55.718 54.840 -0.257 0.000 0.757 264 L CB -0.488 41.447 42.059 -0.207 0.000 0.899 264 L HN 0.181 nan 8.230 nan 0.000 0.434 265 E N -0.349 119.747 120.200 -0.174 0.000 2.072 265 E HA -0.171 4.179 4.350 -0.000 0.000 0.191 265 E C 2.270 178.766 176.600 -0.174 0.000 0.985 265 E CA 1.110 57.411 56.400 -0.165 0.000 0.801 265 E CB -0.159 29.442 29.700 -0.165 0.000 0.750 265 E HN 0.389 nan 8.360 nan 0.000 0.452 266 M N 0.202 119.671 119.600 -0.218 0.000 2.175 266 M HA -0.046 4.434 4.480 -0.000 0.000 0.264 266 M C 2.452 178.696 176.300 -0.094 0.000 1.063 266 M CA 0.936 56.154 55.300 -0.137 0.000 1.119 266 M CB -0.819 31.758 32.600 -0.038 0.000 1.377 266 M HN 0.074 nan 8.290 nan 0.000 0.415 267 I N 0.682 121.137 120.570 -0.192 0.000 2.226 267 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 267 I C 2.910 179.008 176.117 -0.032 0.000 1.100 267 I CA 1.806 62.981 61.300 -0.207 0.000 1.374 267 I CB -0.737 36.958 38.000 -0.508 0.000 1.057 267 I HN 0.339 nan 8.210 nan 0.000 0.413 268 K N 0.703 121.049 120.400 -0.091 0.000 2.147 268 K HA -0.150 4.170 4.320 -0.000 0.000 0.205 268 K C 1.829 178.528 176.600 0.164 0.000 1.049 268 K CA 1.374 57.649 56.287 -0.020 0.000 0.936 268 K CB -1.009 31.396 32.500 -0.158 0.000 0.722 268 K HN 0.160 nan 8.250 nan 0.000 0.446 269 L N -0.473 120.789 121.223 0.065 0.000 2.109 269 L HA 0.081 4.421 4.340 -0.000 0.000 0.207 269 L C 0.541 177.469 176.870 0.098 0.000 1.086 269 L CA 1.043 55.926 54.840 0.071 0.000 0.760 269 L CB 0.487 42.559 42.059 0.022 0.000 0.910 269 L HN 0.160 nan 8.230 nan 0.000 0.437 270 V N 0.745 120.724 119.914 0.109 0.000 2.558 270 V HA 0.200 4.320 4.120 -0.000 0.000 0.261 270 V C -1.571 174.639 176.094 0.193 0.000 0.958 270 V CA -0.781 61.602 62.300 0.139 0.000 0.852 270 V CB 1.377 33.270 31.823 0.117 0.000 1.067 270 V HN 0.028 nan 8.190 nan 0.000 0.468 271 P HA -0.178 nan 4.420 nan 0.000 0.217 271 P C 0.523 178.121 177.300 0.497 0.000 1.148 271 P CA 1.217 64.554 63.100 0.394 0.000 0.828 271 P CB 0.309 32.238 31.700 0.383 0.000 0.783 272 H N 0.493 119.751 119.070 0.314 0.000 2.882 272 H HA 0.373 4.929 4.556 -0.000 0.000 0.258 272 H C -0.506 175.018 175.328 0.326 0.000 1.579 272 H CA -0.458 55.820 56.048 0.384 0.000 1.340 272 H CB -1.016 28.894 29.762 0.245 0.000 1.645 272 H HN -0.099 nan 8.280 nan 0.000 0.541 273 N N 3.193 121.953 118.700 0.100 0.000 2.621 273 N HA -0.003 4.737 4.740 -0.000 0.000 0.271 273 N C 0.501 175.752 175.510 -0.431 0.000 1.181 273 N CA -0.328 52.648 53.050 -0.123 0.000 0.805 273 N CB 0.946 39.406 38.487 -0.045 0.000 1.351 273 N HN 0.683 nan 8.380 nan 0.000 0.539 274 E N 1.311 120.989 120.200 -0.869 0.000 2.097 274 E HA -0.153 4.197 4.350 -0.000 0.000 0.196 274 E C 0.782 177.102 176.600 -0.467 0.000 1.000 274 E CA 1.332 57.144 56.400 -0.981 0.000 0.804 274 E CB 0.370 29.647 29.700 -0.704 0.000 0.740 274 E HN 0.592 nan 8.360 nan 0.000 0.454 275 S N 0.320 115.765 115.700 -0.425 0.000 2.359 275 S HA -0.237 4.233 4.470 -0.000 0.000 0.223 275 S C 2.043 176.094 174.600 -0.914 0.000 1.039 275 S CA 1.258 59.144 58.200 -0.523 0.000 1.042 275 S CB -0.348 62.575 63.200 -0.461 0.000 0.915 275 S HN 0.480 nan 8.310 nan 0.000 0.439 276 A N 0.488 122.631 122.820 -1.128 0.000 1.883 276 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 276 A C 1.879 179.028 177.584 -0.725 0.000 1.186 276 A CA 1.537 52.755 52.037 -1.366 0.000 0.624 276 A CB -1.148 17.304 19.000 -0.914 0.000 0.822 276 A HN 0.677 nan 8.150 nan 0.000 0.444 277 W N 0.508 121.566 121.300 -0.403 0.000 2.363 277 W HA -0.114 4.546 4.660 -0.000 0.000 0.296 277 W C 2.224 178.696 176.519 -0.078 0.000 1.212 277 W CA 1.130 58.383 57.345 -0.154 0.000 1.260 277 W CB -0.266 29.135 29.460 -0.098 0.000 1.131 277 W HN 0.345 nan 8.180 nan 0.000 0.530 278 N N -0.847 117.859 118.700 0.010 0.000 2.188 278 N HA -0.215 4.524 4.740 -0.000 0.000 0.184 278 N C 1.441 176.955 175.510 0.007 0.000 1.018 278 N CA 1.382 54.432 53.050 -0.001 0.000 0.858 278 N CB -0.899 37.551 38.487 -0.063 0.000 0.989 278 N HN 0.231 nan 8.380 nan 0.000 0.426 279 Y N 1.793 121.986 120.300 -0.178 0.000 2.133 279 Y HA -0.133 4.417 4.550 -0.000 0.000 0.287 279 Y C 2.352 178.236 175.900 -0.026 0.000 1.134 279 Y CA 0.963 59.023 58.100 -0.068 0.000 1.133 279 Y CB -0.642 37.808 38.460 -0.017 0.000 0.987 279 Y HN -0.065 nan 8.280 nan 0.000 0.502 280 L N 1.237 122.455 121.223 -0.010 0.000 2.013 280 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 280 L C 2.431 179.346 176.870 0.076 0.000 1.073 280 L CA 2.446 57.269 54.840 -0.028 0.000 0.753 280 L CB -0.963 41.056 42.059 -0.067 0.000 0.890 280 L HN 0.288 nan 8.230 nan 0.000 0.432 281 K N -1.138 119.387 120.400 0.207 0.000 2.148 281 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 281 K C 1.977 178.519 176.600 -0.096 0.000 1.050 281 K CA 1.094 57.401 56.287 0.033 0.000 0.942 281 K CB -0.493 31.925 32.500 -0.137 0.000 0.724 281 K HN 0.509 nan 8.250 nan 0.000 0.446 282 G N 2.090 110.814 108.800 -0.126 0.000 2.421 282 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 282 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 282 G C 1.453 176.206 174.900 -0.244 0.000 1.171 282 G CA 1.079 46.071 45.100 -0.181 0.000 0.775 282 G HN 0.515 nan 8.290 nan 0.000 0.543 283 I N -2.180 118.157 120.570 -0.388 0.000 3.291 283 I HA 0.274 4.444 4.170 -0.000 0.000 0.279 283 I C 1.807 177.753 176.117 -0.285 0.000 1.294 283 I CA 0.704 61.702 61.300 -0.504 0.000 1.428 283 I CB -0.037 37.464 38.000 -0.831 0.000 1.070 283 I HN 0.109 nan 8.210 nan 0.000 0.478 284 L N 0.502 121.616 121.223 -0.181 0.000 2.685 284 L HA 0.088 4.428 4.340 -0.000 0.000 0.235 284 L C 2.617 179.492 176.870 0.008 0.000 1.070 284 L CA 0.304 55.086 54.840 -0.097 0.000 0.888 284 L CB -0.263 41.707 42.059 -0.148 0.000 1.203 284 L HN 0.226 nan 8.230 nan 0.000 0.499 285 Q N 0.176 119.950 119.800 -0.043 0.000 2.197 285 Q HA -0.252 4.088 4.340 -0.000 0.000 0.207 285 Q C 0.893 176.895 176.000 0.003 0.000 0.984 285 Q CA 2.090 57.873 55.803 -0.033 0.000 0.869 285 Q CB -0.294 28.398 28.738 -0.077 0.000 0.906 285 Q HN 0.324 nan 8.270 nan 0.000 0.426 286 D N 0.518 120.920 120.400 0.004 0.000 2.289 286 D HA -0.047 4.593 4.640 -0.000 0.000 0.207 286 D C 1.737 178.066 176.300 0.048 0.000 0.966 286 D CA 0.696 54.708 54.000 0.020 0.000 0.868 286 D CB 0.079 40.886 40.800 0.012 0.000 0.943 286 D HN 0.404 nan 8.370 nan 0.000 0.514 287 R N 0.184 120.737 120.500 0.088 0.000 2.276 287 R HA 0.245 4.585 4.340 -0.000 0.000 0.196 287 R C 0.667 177.032 176.300 0.108 0.000 0.961 287 R CA 0.624 56.795 56.100 0.119 0.000 1.024 287 R CB -0.104 30.324 30.300 0.213 0.000 0.940 287 R HN -0.001 nan 8.270 nan 0.000 0.480 288 G N 1.765 110.642 108.800 0.129 0.000 3.224 288 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.684 288 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.684 288 G C 0.237 175.250 174.900 0.187 0.000 1.180 288 G CA -0.496 44.660 45.100 0.093 0.000 1.099 288 G HN 0.118 nan 8.290 nan 0.000 0.476 289 L N 1.444 122.768 121.223 0.168 0.000 2.127 289 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 289 L C 3.050 180.059 176.870 0.230 0.000 1.089 289 L CA 2.274 57.256 54.840 0.238 0.000 0.757 289 L CB -0.415 41.700 42.059 0.093 0.000 0.899 289 L HN 0.857 nan 8.230 nan 0.000 0.434 290 S N -0.647 115.117 115.700 0.105 0.000 2.481 290 S HA -0.107 4.362 4.470 -0.000 0.000 0.231 290 S C 1.788 176.385 174.600 -0.005 0.000 0.996 290 S CA 0.252 58.488 58.200 0.060 0.000 0.942 290 S CB -0.284 62.936 63.200 0.034 0.000 0.768 290 S HN 0.394 nan 8.310 nan 0.000 0.520 291 R N 0.086 120.519 120.500 -0.111 0.000 2.328 291 R HA 0.136 4.476 4.340 -0.000 0.000 0.200 291 R C -0.641 175.309 176.300 -0.584 0.000 0.983 291 R CA 0.379 56.268 56.100 -0.353 0.000 1.062 291 R CB -0.168 29.843 30.300 -0.483 0.000 0.956 291 R HN 0.523 nan 8.270 nan 0.000 0.479 292 Y N -0.050 120.269 120.300 0.032 0.000 2.658 292 Y HA 0.232 4.782 4.550 -0.000 0.000 0.362 292 Y C -1.571 174.345 175.900 0.026 0.000 1.017 292 Y CA -2.715 55.403 58.100 0.030 0.000 1.134 292 Y CB 0.899 39.383 38.460 0.039 0.000 1.144 292 Y HN -0.035 nan 8.280 nan 0.000 0.655 293 P HA -0.237 nan 4.420 nan 0.000 0.217 293 P C 0.631 177.975 177.300 0.073 0.000 1.151 293 P CA 1.668 64.810 63.100 0.070 0.000 0.849 293 P CB 0.548 32.271 31.700 0.038 0.000 0.787 294 N N -0.559 118.189 118.700 0.080 0.000 2.459 294 N HA -0.067 4.673 4.740 -0.000 0.000 0.181 294 N C 1.797 177.331 175.510 0.040 0.000 1.046 294 N CA 0.384 53.467 53.050 0.055 0.000 0.904 294 N CB -0.709 37.808 38.487 0.050 0.000 0.964 294 N HN 0.164 nan 8.380 nan 0.000 0.444 295 L N 0.958 122.218 121.223 0.063 0.000 2.044 295 L HA 0.009 4.349 4.340 -0.000 0.000 0.205 295 L C 2.027 178.894 176.870 -0.005 0.000 1.075 295 L CA 1.034 55.880 54.840 0.010 0.000 0.747 295 L CB -0.883 41.198 42.059 0.036 0.000 0.903 295 L HN 0.017 nan 8.230 nan 0.000 0.435 296 L N 0.163 121.407 121.223 0.035 0.000 2.043 296 L HA -0.254 4.085 4.340 -0.000 0.000 0.212 296 L C 2.192 179.067 176.870 0.007 0.000 1.075 296 L CA 1.919 56.767 54.840 0.012 0.000 0.752 296 L CB -1.204 40.872 42.059 0.029 0.000 0.891 296 L HN 0.423 nan 8.230 nan 0.000 0.432 297 N N -0.724 117.988 118.700 0.020 0.000 2.207 297 N HA -0.140 4.600 4.740 -0.000 0.000 0.182 297 N C 1.787 177.300 175.510 0.003 0.000 1.020 297 N CA 1.281 54.343 53.050 0.019 0.000 0.858 297 N CB -0.185 38.316 38.487 0.024 0.000 0.991 297 N HN 0.585 nan 8.380 nan 0.000 0.427 298 Q N 0.561 120.354 119.800 -0.012 0.000 2.226 298 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 298 Q C 2.086 178.064 176.000 -0.037 0.000 0.975 298 Q CA 0.769 56.554 55.803 -0.030 0.000 0.866 298 Q CB 0.024 28.731 28.738 -0.051 0.000 0.915 298 Q HN 0.381 nan 8.270 nan 0.000 0.440 299 L N -0.106 121.094 121.223 -0.038 0.000 2.068 299 L HA -0.135 4.205 4.340 -0.000 0.000 0.204 299 L C 2.195 179.072 176.870 0.011 0.000 1.076 299 L CA 0.671 55.500 54.840 -0.018 0.000 0.753 299 L CB -0.321 41.709 42.059 -0.048 0.000 0.910 299 L HN 0.241 nan 8.230 nan 0.000 0.439 300 L N -0.152 121.076 121.223 0.009 0.000 2.187 300 L HA -0.244 4.096 4.340 -0.000 0.000 0.213 300 L C 1.936 178.824 176.870 0.029 0.000 1.100 300 L CA 0.926 55.782 54.840 0.025 0.000 0.765 300 L CB -0.543 41.538 42.059 0.038 0.000 0.904 300 L HN 0.329 nan 8.230 nan 0.000 0.437 301 D N -0.354 120.060 120.400 0.023 0.000 2.234 301 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 301 D C 2.359 178.686 176.300 0.045 0.000 0.962 301 D CA 0.835 54.852 54.000 0.027 0.000 0.855 301 D CB 0.165 40.973 40.800 0.013 0.000 0.951 301 D HN 0.319 nan 8.370 nan 0.000 0.500 302 L N 0.413 121.663 121.223 0.045 0.000 2.131 302 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 302 L C 2.556 179.509 176.870 0.137 0.000 1.087 302 L CA 0.577 55.471 54.840 0.090 0.000 0.767 302 L CB -0.284 41.808 42.059 0.054 0.000 0.917 302 L HN -0.018 nan 8.230 nan 0.000 0.441 303 Q N 0.252 120.103 119.800 0.085 0.000 2.165 303 Q HA -0.276 4.064 4.340 -0.000 0.000 0.215 303 Q C -0.468 175.568 176.000 0.058 0.000 1.010 303 Q CA 2.647 58.485 55.803 0.059 0.000 0.896 303 Q CB -0.850 27.905 28.738 0.028 0.000 0.956 303 Q HN 0.337 nan 8.270 nan 0.000 0.413 304 P HA -0.185 nan 4.420 nan 0.000 0.213 304 P C 1.333 178.658 177.300 0.043 0.000 1.170 304 P CA 2.458 65.585 63.100 0.044 0.000 0.902 304 P CB -0.082 31.645 31.700 0.045 0.000 0.789 305 S N -2.581 113.167 115.700 0.079 0.000 2.444 305 S HA -0.023 4.447 4.470 -0.000 0.000 0.223 305 S C 1.222 175.793 174.600 -0.048 0.000 1.054 305 S CA 0.310 58.512 58.200 0.004 0.000 0.947 305 S CB -1.349 61.839 63.200 -0.020 0.000 0.850 305 S HN 0.174 nan 8.310 nan 0.000 0.527 306 H N 1.944 121.048 119.070 0.057 0.000 2.704 306 H HA 0.574 5.130 4.556 -0.000 0.000 0.315 306 H C 0.317 175.709 175.328 0.107 0.000 1.117 306 H CA -0.192 55.912 56.048 0.093 0.000 1.129 306 H CB -0.439 29.393 29.762 0.117 0.000 1.439 306 H HN 0.307 nan 8.280 nan 0.000 0.528 307 S N 1.274 117.053 115.700 0.132 0.000 2.584 307 S HA 0.448 4.918 4.470 -0.000 0.000 0.270 307 S C 0.286 174.917 174.600 0.052 0.000 1.346 307 S CA 0.055 58.294 58.200 0.064 0.000 1.018 307 S CB 0.307 63.513 63.200 0.010 0.000 0.899 307 S HN 0.632 nan 8.310 nan 0.000 0.542 308 S N 2.303 117.979 115.700 -0.040 0.000 2.597 308 S HA 0.428 4.897 4.470 -0.000 0.000 0.274 308 S C -2.692 171.741 174.600 -0.278 0.000 1.132 308 S CA -0.895 57.261 58.200 -0.072 0.000 0.835 308 S CB 1.242 64.475 63.200 0.055 0.000 1.092 308 S HN 0.458 nan 8.310 nan 0.000 0.457 309 P HA -0.101 nan 4.420 nan 0.000 0.220 309 P C 1.009 178.013 177.300 -0.494 0.000 1.148 309 P CA 1.257 64.101 63.100 -0.425 0.000 0.803 309 P CB -0.306 31.163 31.700 -0.386 0.000 0.782 310 Y N -0.217 119.836 120.300 -0.412 0.000 2.181 310 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 310 Y C 2.840 178.130 175.900 -1.016 0.000 1.146 310 Y CA 0.305 58.000 58.100 -0.675 0.000 1.164 310 Y CB -1.005 36.862 38.460 -0.989 0.000 0.982 310 Y HN -0.132 nan 8.280 nan 0.000 0.515 311 L N -0.178 120.397 121.223 -1.081 0.000 2.005 311 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 311 L C 2.114 178.756 176.870 -0.380 0.000 1.072 311 L CA 1.139 55.398 54.840 -0.968 0.000 0.744 311 L CB -0.352 41.395 42.059 -0.520 0.000 0.895 311 L HN 0.184 nan 8.230 nan 0.000 0.433 312 I N 0.620 121.002 120.570 -0.314 0.000 2.208 312 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 312 I C 2.874 178.850 176.117 -0.235 0.000 1.097 312 I CA 1.600 62.756 61.300 -0.240 0.000 1.363 312 I CB -1.978 35.849 38.000 -0.289 0.000 1.051 312 I HN 0.349 nan 8.210 nan 0.000 0.413 313 A N 0.541 123.212 122.820 -0.249 0.000 1.902 313 A HA -0.244 4.075 4.320 -0.000 0.000 0.217 313 A C 2.371 179.941 177.584 -0.022 0.000 1.181 313 A CA 1.352 53.306 52.037 -0.139 0.000 0.623 313 A CB -1.147 17.887 19.000 0.055 0.000 0.818 313 A HN 0.364 nan 8.150 nan 0.000 0.443 314 F N 0.465 120.331 119.950 -0.140 0.000 2.095 314 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 314 F C 2.053 177.791 175.800 -0.104 0.000 1.104 314 F CA 1.768 59.739 58.000 -0.048 0.000 1.232 314 F CB -0.140 38.881 39.000 0.036 0.000 0.987 314 F HN 0.151 nan 8.300 nan 0.000 0.475 315 L N -0.706 120.584 121.223 0.111 0.000 2.012 315 L HA -0.276 4.064 4.340 -0.000 0.000 0.210 315 L C 2.330 179.047 176.870 -0.255 0.000 1.073 315 L CA 1.197 55.952 54.840 -0.142 0.000 0.748 315 L CB -1.002 40.965 42.059 -0.152 0.000 0.891 315 L HN 0.007 nan 8.230 nan 0.000 0.431 316 V N -0.225 119.639 119.914 -0.082 0.000 2.332 316 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 316 V C 2.121 178.220 176.094 0.009 0.000 1.055 316 V CA 1.966 64.280 62.300 0.022 0.000 1.038 316 V CB -0.578 31.229 31.823 -0.027 0.000 0.651 316 V HN 0.455 nan 8.190 nan 0.000 0.450 317 D N -0.185 120.187 120.400 -0.048 0.000 2.144 317 D HA -0.085 4.555 4.640 -0.000 0.000 0.200 317 D C 2.093 178.342 176.300 -0.085 0.000 0.978 317 D CA 1.180 55.134 54.000 -0.077 0.000 0.833 317 D CB -0.113 40.572 40.800 -0.190 0.000 0.961 317 D HN 0.403 nan 8.370 nan 0.000 0.470 318 I N 0.039 120.541 120.570 -0.113 0.000 2.142 318 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 318 I C 2.224 178.312 176.117 -0.048 0.000 1.078 318 I CA 1.076 62.327 61.300 -0.081 0.000 1.343 318 I CB -0.398 37.533 38.000 -0.115 0.000 1.046 318 I HN 0.050 nan 8.210 nan 0.000 0.405 319 Y N 0.595 120.901 120.300 0.009 0.000 2.207 319 Y HA -0.302 4.248 4.550 -0.000 0.000 0.287 319 Y C 2.709 178.565 175.900 -0.073 0.000 1.156 319 Y CA 1.221 59.302 58.100 -0.032 0.000 1.182 319 Y CB -0.218 38.217 38.460 -0.043 0.000 0.979 319 Y HN 0.245 nan 8.280 nan 0.000 0.521 320 E N 0.267 120.517 120.200 0.084 0.000 2.150 320 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 320 E C 1.608 178.205 176.600 -0.006 0.000 0.985 320 E CA 1.062 57.463 56.400 0.001 0.000 0.814 320 E CB -0.056 29.660 29.700 0.028 0.000 0.752 320 E HN 0.360 nan 8.360 nan 0.000 0.466 321 D N 0.135 120.543 120.400 0.013 0.000 2.144 321 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 321 D C 1.998 178.307 176.300 0.016 0.000 0.984 321 D CA 1.130 55.141 54.000 0.017 0.000 0.834 321 D CB 0.012 40.824 40.800 0.020 0.000 0.955 321 D HN 0.210 nan 8.370 nan 0.000 0.465 322 M N -0.362 119.252 119.600 0.024 0.000 2.059 322 M HA -0.141 4.339 4.480 -0.000 0.000 0.259 322 M C 2.449 178.736 176.300 -0.022 0.000 1.072 322 M CA 1.149 56.462 55.300 0.021 0.000 1.117 322 M CB -0.443 32.197 32.600 0.067 0.000 1.320 322 M HN 0.032 nan 8.290 nan 0.000 0.408 323 L N -0.260 120.903 121.223 -0.101 0.000 2.129 323 L HA -0.229 4.111 4.340 -0.000 0.000 0.212 323 L C 2.388 179.221 176.870 -0.061 0.000 1.087 323 L CA 1.088 55.787 54.840 -0.235 0.000 0.757 323 L CB -0.769 40.823 42.059 -0.779 0.000 0.896 323 L HN 0.313 nan 8.230 nan 0.000 0.434 324 E N 0.563 120.767 120.200 0.006 0.000 2.150 324 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 324 E C 0.970 177.607 176.600 0.061 0.000 0.985 324 E CA 0.833 57.289 56.400 0.094 0.000 0.814 324 E CB 0.086 29.828 29.700 0.069 0.000 0.752 324 E HN 0.376 nan 8.360 nan 0.000 0.466 325 N N 0.699 119.418 118.700 0.032 0.000 2.558 325 N HA 0.048 4.788 4.740 -0.000 0.000 0.281 325 N C -0.544 174.978 175.510 0.020 0.000 1.219 325 N CA 0.753 53.817 53.050 0.023 0.000 0.942 325 N CB 0.414 38.908 38.487 0.011 0.000 1.241 325 N HN 0.224 nan 8.380 nan 0.000 0.511 326 Q N -0.487 119.332 119.800 0.030 0.000 2.413 326 Q HA -0.221 4.119 4.340 -0.000 0.000 0.364 326 Q C 0.902 176.909 176.000 0.012 0.000 1.359 326 Q CA 1.085 56.903 55.803 0.026 0.000 1.097 326 Q CB -2.975 25.778 28.738 0.026 0.000 1.286 326 Q HN 0.720 nan 8.270 nan 0.000 0.358 327 C N -0.227 119.076 119.300 0.005 0.000 2.640 327 C HA 0.697 5.157 4.460 -0.000 0.000 0.330 327 C C 0.271 175.261 174.990 0.000 0.000 1.416 327 C CA -0.653 58.367 59.018 0.004 0.000 2.396 327 C CB 0.878 28.622 27.740 0.008 0.000 2.330 327 C HN 0.733 nan 8.230 nan 0.000 0.704 328 D N 1.475 121.875 120.400 0.001 0.000 2.308 328 D HA 0.221 4.861 4.640 -0.000 0.000 0.251 328 D C -0.117 176.177 176.300 -0.010 0.000 1.127 328 D CA 0.670 54.668 54.000 -0.002 0.000 0.876 328 D CB 0.247 41.047 40.800 0.000 0.000 1.176 328 D HN 0.737 nan 8.370 nan 0.000 0.446 329 N N 1.033 119.724 118.700 -0.014 0.000 2.862 329 N HA -0.171 4.569 4.740 -0.000 0.000 0.246 329 N C 0.948 176.436 175.510 -0.037 0.000 1.111 329 N CA 0.476 53.511 53.050 -0.026 0.000 0.688 329 N CB -0.883 37.585 38.487 -0.032 0.000 1.018 329 N HN 0.461 nan 8.380 nan 0.000 0.556 330 K N 0.463 120.848 120.400 -0.025 0.000 2.030 330 K HA -0.343 3.977 4.320 -0.000 0.000 0.222 330 K C 2.112 178.687 176.600 -0.042 0.000 1.056 330 K CA 2.624 58.893 56.287 -0.029 0.000 0.957 330 K CB -0.179 32.322 32.500 0.002 0.000 0.727 330 K HN 0.560 nan 8.250 nan 0.000 0.452 331 E N 0.868 121.051 120.200 -0.028 0.000 2.204 331 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 331 E C 1.487 178.052 176.600 -0.059 0.000 0.990 331 E CA 1.871 58.251 56.400 -0.033 0.000 0.821 331 E CB -0.788 28.899 29.700 -0.022 0.000 0.750 331 E HN 0.727 nan 8.360 nan 0.000 0.477 332 D N -0.617 119.742 120.400 -0.068 0.000 2.137 332 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 332 D C 1.834 178.043 176.300 -0.151 0.000 0.970 332 D CA 0.813 54.758 54.000 -0.091 0.000 0.837 332 D CB 0.006 40.761 40.800 -0.074 0.000 0.981 332 D HN 0.293 nan 8.370 nan 0.000 0.475 333 I N 0.748 121.221 120.570 -0.163 0.000 2.179 333 I HA -0.163 4.007 4.170 -0.000 0.000 0.242 333 I C 2.406 178.348 176.117 -0.293 0.000 1.088 333 I CA 0.687 61.828 61.300 -0.265 0.000 1.357 333 I CB -1.190 36.714 38.000 -0.160 0.000 1.051 333 I HN 0.249 nan 8.210 nan 0.000 0.409 334 L N 1.514 122.628 121.223 -0.182 0.000 2.081 334 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 334 L C 2.093 178.881 176.870 -0.137 0.000 1.080 334 L CA 1.911 56.667 54.840 -0.140 0.000 0.754 334 L CB -0.897 41.118 42.059 -0.073 0.000 0.893 334 L HN 0.262 nan 8.230 nan 0.000 0.433 335 N N -0.248 118.365 118.700 -0.145 0.000 2.216 335 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 335 N C 1.678 177.085 175.510 -0.172 0.000 1.017 335 N CA 1.272 54.245 53.050 -0.127 0.000 0.861 335 N CB -0.084 38.340 38.487 -0.104 0.000 0.986 335 N HN 0.521 nan 8.380 nan 0.000 0.428 336 K N 0.980 121.206 120.400 -0.291 0.000 2.148 336 K HA 0.003 4.323 4.320 -0.000 0.000 0.204 336 K C 2.046 178.462 176.600 -0.306 0.000 1.050 336 K CA 0.917 56.970 56.287 -0.390 0.000 0.942 336 K CB -0.010 32.020 32.500 -0.783 0.000 0.724 336 K HN 0.090 nan 8.250 nan 0.000 0.446 337 A N 2.016 124.668 122.820 -0.279 0.000 1.832 337 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 337 A C 2.210 179.770 177.584 -0.040 0.000 1.200 337 A CA 1.072 53.089 52.037 -0.034 0.000 0.610 337 A CB -0.826 18.169 19.000 -0.008 0.000 0.842 337 A HN 0.130 nan 8.150 nan 0.000 0.444 338 L N -0.498 120.689 121.223 -0.061 0.000 2.089 338 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 338 L C 3.125 179.962 176.870 -0.054 0.000 1.079 338 L CA 1.968 56.780 54.840 -0.047 0.000 0.758 338 L CB -1.131 40.901 42.059 -0.044 0.000 0.891 338 L HN 0.659 nan 8.230 nan 0.000 0.433 339 E N 0.644 120.804 120.200 -0.067 0.000 2.110 339 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 339 E C 2.057 178.617 176.600 -0.068 0.000 0.988 339 E CA 1.585 57.948 56.400 -0.062 0.000 0.804 339 E CB -0.765 28.895 29.700 -0.066 0.000 0.745 339 E HN 0.538 nan 8.360 nan 0.000 0.458 340 L N -0.464 120.718 121.223 -0.068 0.000 2.072 340 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 340 L C 2.889 179.639 176.870 -0.199 0.000 1.079 340 L CA 1.044 55.820 54.840 -0.107 0.000 0.752 340 L CB -0.420 41.604 42.059 -0.058 0.000 0.906 340 L HN 0.448 nan 8.230 nan 0.000 0.436 341 C N 0.131 119.333 119.300 -0.164 0.000 2.398 341 C HA -0.213 4.247 4.460 -0.000 0.000 0.276 341 C C 2.821 177.733 174.990 -0.131 0.000 1.222 341 C CA 1.368 60.279 59.018 -0.177 0.000 1.746 341 C CB -0.606 27.119 27.740 -0.024 0.000 2.039 341 C HN 0.529 nan 8.230 nan 0.000 0.470 342 E N 0.876 121.033 120.200 -0.072 0.000 2.110 342 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 342 E C 1.765 178.324 176.600 -0.068 0.000 0.988 342 E CA 1.256 57.632 56.400 -0.040 0.000 0.804 342 E CB -0.443 29.241 29.700 -0.028 0.000 0.745 342 E HN 0.644 nan 8.360 nan 0.000 0.458 343 I N 0.021 120.527 120.570 -0.108 0.000 2.361 343 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 343 I C 2.225 178.251 176.117 -0.152 0.000 1.133 343 I CA 0.707 61.939 61.300 -0.112 0.000 1.413 343 I CB -0.223 37.706 38.000 -0.118 0.000 1.073 343 I HN 0.149 nan 8.210 nan 0.000 0.424 344 L N 0.445 121.506 121.223 -0.269 0.000 2.005 344 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 344 L C 2.909 179.717 176.870 -0.105 0.000 1.072 344 L CA 1.429 56.042 54.840 -0.379 0.000 0.744 344 L CB -0.681 40.726 42.059 -1.086 0.000 0.895 344 L HN 0.217 nan 8.230 nan 0.000 0.433 345 A N 0.429 123.252 122.820 0.005 0.000 1.883 345 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 345 A C 2.552 180.185 177.584 0.081 0.000 1.186 345 A CA 2.787 54.919 52.037 0.158 0.000 0.624 345 A CB -0.835 18.264 19.000 0.165 0.000 0.822 345 A HN 0.361 nan 8.150 nan 0.000 0.444 346 K N -1.903 118.514 120.400 0.027 0.000 2.167 346 K HA 0.271 4.591 4.320 -0.000 0.000 0.203 346 K C 1.766 178.367 176.600 0.002 0.000 1.052 346 K CA 2.116 58.412 56.287 0.015 0.000 0.956 346 K CB -0.792 31.709 32.500 0.001 0.000 0.735 346 K HN 0.875 nan 8.250 nan 0.000 0.451 347 E N -0.172 120.019 120.200 -0.016 0.000 2.550 347 E HA 0.124 4.474 4.350 -0.000 0.000 0.206 347 E C 1.936 178.515 176.600 -0.035 0.000 0.845 347 E CA 0.226 56.612 56.400 -0.024 0.000 1.461 347 E CB 0.179 29.859 29.700 -0.033 0.000 1.452 347 E HN 0.265 nan 8.360 nan 0.000 0.780 348 K N 0.062 120.426 120.400 -0.061 0.000 2.166 348 K HA 0.094 4.414 4.320 -0.000 0.000 0.201 348 K C 0.069 176.641 176.600 -0.047 0.000 1.052 348 K CA 1.200 57.438 56.287 -0.081 0.000 0.969 348 K CB 0.487 32.899 32.500 -0.147 0.000 0.761 348 K HN 0.281 nan 8.250 nan 0.000 0.459 349 D N 0.618 121.024 120.400 0.012 0.000 2.945 349 D HA 0.035 4.675 4.640 -0.000 0.000 0.369 349 D C 0.793 177.210 176.300 0.195 0.000 1.294 349 D CA 0.045 54.123 54.000 0.131 0.000 0.778 349 D CB 0.320 41.305 40.800 0.309 0.000 1.188 349 D HN 0.087 nan 8.370 nan 0.000 0.479 350 T N -1.461 113.159 114.554 0.109 0.000 2.685 350 T HA -0.272 4.078 4.350 -0.000 0.000 0.268 350 T C 2.089 176.855 174.700 0.109 0.000 1.034 350 T CA 0.868 63.030 62.100 0.104 0.000 1.149 350 T CB -0.408 68.494 68.868 0.055 0.000 0.860 350 T HN 0.420 nan 8.240 nan 0.000 0.449 351 I N 0.453 121.077 120.570 0.089 0.000 2.399 351 I HA -0.115 4.055 4.170 -0.000 0.000 0.254 351 I C 2.384 178.541 176.117 0.067 0.000 1.146 351 I CA 1.279 62.617 61.300 0.064 0.000 1.412 351 I CB -0.057 37.972 38.000 0.047 0.000 1.076 351 I HN 0.165 nan 8.210 nan 0.000 0.432 352 R N -0.419 120.153 120.500 0.120 0.000 2.507 352 R HA -0.032 4.308 4.340 -0.000 0.000 0.298 352 R C 1.919 178.325 176.300 0.176 0.000 0.999 352 R CA 0.020 56.169 56.100 0.081 0.000 1.082 352 R CB 0.321 30.604 30.300 -0.028 0.000 1.246 352 R HN 0.114 nan 8.270 nan 0.000 0.553 353 K N 1.107 121.628 120.400 0.202 0.000 2.030 353 K HA -0.284 4.036 4.320 -0.000 0.000 0.222 353 K C 1.481 178.187 176.600 0.177 0.000 1.056 353 K CA 2.248 58.657 56.287 0.204 0.000 0.957 353 K CB -0.240 32.333 32.500 0.122 0.000 0.727 353 K HN 0.236 nan 8.250 nan 0.000 0.452 354 E N -1.033 119.237 120.200 0.116 0.000 2.153 354 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 354 E C 1.730 178.403 176.600 0.122 0.000 0.988 354 E CA 1.548 58.007 56.400 0.099 0.000 0.811 354 E CB -0.539 29.194 29.700 0.055 0.000 0.746 354 E HN 0.719 nan 8.360 nan 0.000 0.466 355 Y N -1.014 119.260 120.300 -0.044 0.000 2.133 355 Y HA -0.196 4.353 4.550 -0.000 0.000 0.287 355 Y C 1.791 177.690 175.900 -0.002 0.000 1.134 355 Y CA 1.723 59.753 58.100 -0.117 0.000 1.133 355 Y CB -0.724 37.498 38.460 -0.398 0.000 0.987 355 Y HN 0.096 nan 8.280 nan 0.000 0.502 356 W N 0.630 121.917 121.300 -0.022 0.000 2.342 356 W HA -0.161 4.499 4.660 -0.000 0.000 0.297 356 W C 2.584 179.036 176.519 -0.112 0.000 1.213 356 W CA 1.133 58.399 57.345 -0.133 0.000 1.251 356 W CB -0.240 29.218 29.460 -0.005 0.000 1.136 356 W HN -0.109 nan 8.180 nan 0.000 0.526 357 R N -0.655 119.960 120.500 0.192 0.000 2.092 357 R HA -0.201 4.139 4.340 -0.000 0.000 0.231 357 R C 2.073 178.416 176.300 0.071 0.000 1.119 357 R CA 1.693 57.860 56.100 0.112 0.000 0.970 357 R CB -0.942 29.420 30.300 0.104 0.000 0.864 357 R HN 0.350 nan 8.270 nan 0.000 0.440 358 Y N 1.189 121.448 120.300 -0.069 0.000 2.242 358 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 358 Y C 1.938 177.755 175.900 -0.138 0.000 1.137 358 Y CA 1.081 59.121 58.100 -0.100 0.000 1.181 358 Y CB -0.081 38.309 38.460 -0.117 0.000 0.989 358 Y HN -0.131 nan 8.280 nan 0.000 0.527 359 I N 0.767 121.098 120.570 -0.399 0.000 2.202 359 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 359 I C 2.693 178.678 176.117 -0.219 0.000 1.091 359 I CA 1.539 62.583 61.300 -0.426 0.000 1.368 359 I CB -1.924 35.947 38.000 -0.214 0.000 1.058 359 I HN 0.431 nan 8.210 nan 0.000 0.410 360 G N 1.033 109.783 108.800 -0.083 0.000 2.514 360 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.217 360 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.217 360 G C 1.811 176.669 174.900 -0.070 0.000 1.198 360 G CA 0.516 45.590 45.100 -0.043 0.000 0.780 360 G HN 0.327 nan 8.290 nan 0.000 0.565 361 R N 0.387 120.837 120.500 -0.083 0.000 2.159 361 R HA -0.051 4.289 4.340 -0.000 0.000 0.237 361 R C 2.891 179.122 176.300 -0.114 0.000 1.131 361 R CA 1.336 57.392 56.100 -0.073 0.000 0.982 361 R CB -0.313 29.962 30.300 -0.042 0.000 0.868 361 R HN 0.332 nan 8.270 nan 0.000 0.453 362 S N 1.052 116.623 115.700 -0.215 0.000 2.387 362 S HA -0.009 4.461 4.470 -0.000 0.000 0.226 362 S C 1.980 176.518 174.600 -0.102 0.000 1.026 362 S CA 0.788 58.855 58.200 -0.223 0.000 0.972 362 S CB -0.047 62.913 63.200 -0.400 0.000 0.814 362 S HN 0.209 nan 8.310 nan 0.000 0.477 363 L N 1.331 122.525 121.223 -0.048 0.000 2.056 363 L HA -0.151 4.189 4.340 -0.000 0.000 0.207 363 L C 2.759 179.691 176.870 0.103 0.000 1.078 363 L CA 1.194 56.086 54.840 0.087 0.000 0.749 363 L CB -0.635 41.462 42.059 0.063 0.000 0.901 363 L HN 0.348 nan 8.230 nan 0.000 0.433 364 Q N 0.057 119.870 119.800 0.022 0.000 2.002 364 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 364 Q C 2.231 178.225 176.000 -0.009 0.000 0.988 364 Q CA 2.107 57.918 55.803 0.013 0.000 0.843 364 Q CB -0.291 28.442 28.738 -0.009 0.000 0.908 364 Q HN 0.571 nan 8.270 nan 0.000 0.420 365 S N -0.505 115.172 115.700 -0.038 0.000 2.595 365 S HA -0.004 4.466 4.470 -0.000 0.000 0.235 365 S C 1.540 176.079 174.600 -0.102 0.000 0.974 365 S CA 1.034 59.200 58.200 -0.056 0.000 0.942 365 S CB -0.069 63.101 63.200 -0.051 0.000 0.766 365 S HN 0.362 nan 8.310 nan 0.000 0.536 366 K N 0.297 120.605 120.400 -0.154 0.000 2.399 366 K HA 0.304 4.624 4.320 -0.000 0.000 0.196 366 K C 0.282 176.513 176.600 -0.614 0.000 1.103 366 K CA 0.341 56.404 56.287 -0.373 0.000 0.986 366 K CB -0.320 31.909 32.500 -0.452 0.000 0.952 366 K HN 0.767 nan 8.250 nan 0.000 0.541 367 H N -0.098 118.956 119.070 -0.026 0.000 2.429 367 H HA 0.568 5.123 4.556 -0.000 0.000 0.231 367 H C -0.983 174.331 175.328 -0.023 0.000 1.416 367 H CA -0.362 55.673 56.048 -0.022 0.000 1.443 367 H CB 1.114 30.863 29.762 -0.021 0.000 1.591 367 H HN 0.215 nan 8.280 nan 0.000 0.507 368 S N 0.000 115.722 115.700 0.037 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.212 58.200 0.020 0.000 1.107 368 S CB 0.000 63.204 63.200 0.007 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517