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 1rih_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGNE LAKPGASMKM ScRASGYSFT SYWIHWLKQR PDQGLEWIGY DATA SEQUENCE IPATAYTESN QKFKDKAILT ADRSSNTAFM YLTSEDSAVY YcARESPRLM DATA SEQUENCE DYWGQGTTVT VSSAKTTPPS VYPLAPGXXX XXXSMVTLGc LVKGYFPEPV DATA SEQUENCE TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS ETVTcNVAHP DATA SEQUENCE ASSTKVDKKI VPRDC 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.943 176.000 -0.095 0.000 1.003 1 Q CA 0.000 55.777 55.803 -0.043 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 2 V N 1.904 121.668 119.914 -0.249 0.000 2.740 2 V HA 0.100 4.216 4.120 -0.007 0.000 0.303 2 V C 0.074 176.053 176.094 -0.192 0.000 1.054 2 V CA 0.845 62.934 62.300 -0.352 0.000 1.106 2 V CB 1.370 32.544 31.823 -1.081 0.000 0.957 2 V HN 0.285 nan 8.190 nan 0.000 0.486 3 Q N 3.945 123.721 119.800 -0.040 0.000 2.309 3 Q HA 0.596 4.932 4.340 -0.007 0.000 0.273 3 Q C -1.983 174.060 176.000 0.073 0.000 1.040 3 Q CA -0.682 55.135 55.803 0.023 0.000 0.834 3 Q CB 1.981 30.729 28.738 0.017 0.000 1.345 3 Q HN 0.690 nan 8.270 nan 0.000 0.414 4 L N 3.189 124.463 121.223 0.084 0.000 2.349 4 L HA 0.499 4.835 4.340 -0.007 0.000 0.278 4 L C -0.714 176.190 176.870 0.057 0.000 0.996 4 L CA -0.764 54.121 54.840 0.076 0.000 0.825 4 L CB 1.929 44.036 42.059 0.079 0.000 1.243 4 L HN 0.498 nan 8.230 nan 0.000 0.412 5 Q N 3.991 123.807 119.800 0.025 0.000 2.348 5 Q HA 0.395 4.731 4.340 -0.007 0.000 0.265 5 Q C -1.007 175.004 176.000 0.017 0.000 0.998 5 Q CA -0.376 55.441 55.803 0.023 0.000 0.831 5 Q CB 2.667 31.408 28.738 0.005 0.000 1.251 5 Q HN 0.594 nan 8.270 nan 0.000 0.456 6 Q N 0.527 120.351 119.800 0.040 0.000 2.205 6 Q HA 0.429 4.765 4.340 -0.007 0.000 0.249 6 Q C 0.320 176.351 176.000 0.053 0.000 0.948 6 Q CA -0.616 55.221 55.803 0.058 0.000 0.895 6 Q CB 1.170 29.959 28.738 0.086 0.000 1.249 6 Q HN 0.663 nan 8.270 nan 0.000 0.458 7 S N 0.137 115.875 115.700 0.063 0.000 2.592 7 S HA 0.215 4.681 4.470 -0.007 0.000 0.256 7 S C 0.583 175.213 174.600 0.050 0.000 1.369 7 S CA -0.425 57.805 58.200 0.051 0.000 0.984 7 S CB 0.109 63.342 63.200 0.055 0.000 0.919 7 S HN 0.713 nan 8.310 nan 0.000 0.576 8 G N 0.273 109.098 108.800 0.042 0.000 2.562 8 G HA2 0.326 4.282 3.960 -0.007 0.000 0.275 8 G HA3 0.326 4.282 3.960 -0.007 0.000 0.275 8 G C 0.034 174.962 174.900 0.045 0.000 1.196 8 G CA -0.875 44.249 45.100 0.039 0.000 0.908 8 G HN 0.732 nan 8.290 nan 0.000 0.524 9 N N -0.086 118.640 118.700 0.044 0.000 2.267 9 N HA 0.153 4.889 4.740 -0.007 0.000 0.226 9 N C -0.038 175.507 175.510 0.058 0.000 1.314 9 N CA 0.625 53.707 53.050 0.053 0.000 0.887 9 N CB 0.565 39.080 38.487 0.046 0.000 1.120 9 N HN 0.597 nan 8.380 nan 0.000 0.440 10 E N -0.394 119.849 120.200 0.071 0.000 2.375 10 E HA 0.368 4.714 4.350 -0.007 0.000 0.280 10 E C -1.039 175.620 176.600 0.099 0.000 0.972 10 E CA -0.525 55.920 56.400 0.075 0.000 0.782 10 E CB 1.724 31.459 29.700 0.059 0.000 1.229 10 E HN 0.269 nan 8.360 nan 0.000 0.439 11 L N 1.132 122.424 121.223 0.115 0.000 2.334 11 L HA 0.948 5.284 4.340 -0.007 0.000 0.272 11 L C -0.361 176.580 176.870 0.119 0.000 1.020 11 L CA -0.793 54.144 54.840 0.163 0.000 0.812 11 L CB 1.597 43.805 42.059 0.249 0.000 1.264 11 L HN 0.607 nan 8.230 nan 0.000 0.439 12 A N 0.567 123.456 122.820 0.114 0.000 2.566 12 A HA 0.731 5.047 4.320 -0.007 0.000 0.297 12 A C -0.700 176.912 177.584 0.046 0.000 1.059 12 A CA -0.555 51.522 52.037 0.066 0.000 0.691 12 A CB 1.446 20.480 19.000 0.055 0.000 1.282 12 A HN 0.601 nan 8.150 nan 0.000 0.401 13 K N 2.011 122.421 120.400 0.016 0.000 2.118 13 K HA 0.781 5.097 4.320 -0.007 0.000 0.264 13 K C -2.730 173.870 176.600 0.000 0.000 1.000 13 K CA -1.658 54.624 56.287 -0.008 0.000 0.929 13 K CB -0.484 32.001 32.500 -0.024 0.000 1.021 13 K HN 0.606 nan 8.250 nan 0.000 0.463 14 P HA 0.022 nan 4.420 nan 0.000 0.271 14 P C 1.193 178.493 177.300 -0.001 0.000 1.228 14 P CA 1.640 64.740 63.100 0.000 0.000 0.797 14 P CB 0.338 32.033 31.700 -0.009 0.000 0.914 15 G N -0.911 107.890 108.800 0.001 0.000 2.391 15 G HA2 -0.332 3.624 3.960 -0.007 0.000 0.261 15 G HA3 -0.332 3.624 3.960 -0.007 0.000 0.261 15 G C 0.679 175.578 174.900 -0.002 0.000 0.985 15 G CA 0.743 45.842 45.100 -0.002 0.000 0.638 15 G HN 0.873 nan 8.290 nan 0.000 0.562 16 A N -0.574 122.247 122.820 0.001 0.000 2.325 16 A HA 0.729 5.045 4.320 -0.007 0.000 0.260 16 A C 0.757 178.344 177.584 0.004 0.000 1.133 16 A CA 1.111 53.149 52.037 0.002 0.000 0.801 16 A CB 0.458 19.461 19.000 0.005 0.000 1.092 16 A HN 1.017 nan 8.150 nan 0.000 0.504 17 S N -0.733 114.970 115.700 0.005 0.000 2.566 17 S HA 0.732 5.198 4.470 -0.007 0.000 0.298 17 S C -0.557 174.049 174.600 0.010 0.000 1.083 17 S CA -0.454 57.751 58.200 0.009 0.000 0.978 17 S CB 1.393 64.601 63.200 0.013 0.000 1.073 17 S HN 0.696 nan 8.310 nan 0.000 0.491 18 M N 2.185 121.786 119.600 0.002 0.000 2.531 18 M HA 0.499 4.975 4.480 -0.007 0.000 0.286 18 M C -2.115 174.145 176.300 -0.067 0.000 1.232 18 M CA -0.534 54.749 55.300 -0.028 0.000 0.877 18 M CB 2.152 34.723 32.600 -0.049 0.000 1.726 18 M HN 0.625 nan 8.290 nan 0.000 0.463 19 K N 4.621 124.945 120.400 -0.127 0.000 2.613 19 K HA 0.501 4.817 4.320 -0.007 0.000 0.248 19 K C -1.868 174.608 176.600 -0.207 0.000 0.959 19 K CA -0.372 55.733 56.287 -0.304 0.000 0.855 19 K CB 1.540 33.778 32.500 -0.436 0.000 1.143 19 K HN 0.819 nan 8.250 nan 0.000 0.437 20 M N 1.852 121.312 119.600 -0.234 0.000 2.368 20 M HA 0.273 4.749 4.480 -0.007 0.000 0.311 20 M C 0.140 176.435 176.300 -0.008 0.000 1.168 20 M CA -0.512 54.734 55.300 -0.091 0.000 1.044 20 M CB 1.882 34.436 32.600 -0.076 0.000 1.506 20 M HN 0.707 nan 8.290 nan 0.000 0.475 21 S N 0.276 116.021 115.700 0.075 0.000 2.599 21 S HA 0.717 5.183 4.470 -0.007 0.000 0.294 21 S C -1.259 173.391 174.600 0.083 0.000 1.094 21 S CA -0.845 57.332 58.200 -0.037 0.000 0.931 21 S CB 2.031 65.175 63.200 -0.092 0.000 1.093 21 S HN 0.923 nan 8.310 nan 0.000 0.488 22 c N 3.810 122.399 118.600 -0.019 0.000 2.660 22 c HA 0.603 5.169 4.570 -0.007 0.000 0.336 22 c C -0.440 173.584 174.090 -0.110 0.000 1.058 22 c CA -0.443 55.886 56.329 -0.001 0.000 1.368 22 c CB -0.010 42.495 42.510 -0.007 0.000 1.884 22 c HN 1.020 nan 8.230 nan 0.000 0.454 23 R N 3.900 124.330 120.500 -0.117 0.000 2.312 23 R HA 0.707 5.043 4.340 -0.007 0.000 0.311 23 R C -0.107 176.126 176.300 -0.112 0.000 1.004 23 R CA 0.126 56.121 56.100 -0.175 0.000 0.902 23 R CB 1.576 31.791 30.300 -0.143 0.000 1.073 23 R HN 0.891 nan 8.270 nan 0.000 0.457 24 A N 2.266 124.980 122.820 -0.177 0.000 2.320 24 A HA 0.629 4.945 4.320 -0.007 0.000 0.334 24 A C -0.838 176.648 177.584 -0.164 0.000 1.147 24 A CA -0.430 51.570 52.037 -0.062 0.000 0.820 24 A CB 1.316 20.382 19.000 0.110 0.000 1.218 24 A HN 0.817 nan 8.150 nan 0.000 0.482 25 S N -0.397 115.242 115.700 -0.101 0.000 2.543 25 S HA 0.641 5.107 4.470 -0.007 0.000 0.274 25 S C 0.176 174.749 174.600 -0.046 0.000 1.149 25 S CA 0.357 58.486 58.200 -0.119 0.000 0.866 25 S CB 0.953 64.110 63.200 -0.071 0.000 1.111 25 S HN 2.695 nan 8.310 nan 0.000 0.457 26 G N 0.530 109.297 108.800 -0.055 0.000 2.201 26 G HA2 -0.020 3.936 3.960 -0.007 0.000 0.212 26 G HA3 -0.020 3.936 3.960 -0.007 0.000 0.212 26 G C -0.299 174.660 174.900 0.098 0.000 0.994 26 G CA 0.691 45.801 45.100 0.017 0.000 0.644 26 G HN 2.248 nan 8.290 nan 0.000 0.508 27 Y N -1.276 119.000 120.300 -0.041 0.000 2.656 27 Y HA 0.773 5.319 4.550 -0.007 0.000 0.334 27 Y C -0.109 175.854 175.900 0.106 0.000 1.179 27 Y CA -0.952 57.149 58.100 0.001 0.000 1.050 27 Y CB 0.772 39.162 38.460 -0.116 0.000 1.308 27 Y HN 0.462 nan 8.280 nan 0.000 0.456 28 S N 2.336 118.149 115.700 0.188 0.000 2.457 28 S HA 0.046 4.512 4.470 -0.007 0.000 0.294 28 S C 0.741 175.414 174.600 0.122 0.000 1.201 28 S CA -0.305 57.966 58.200 0.119 0.000 1.112 28 S CB -0.745 62.556 63.200 0.168 0.000 1.018 28 S HN 0.649 nan 8.310 nan 0.000 0.511 29 F N 4.940 124.748 119.950 -0.237 0.000 2.192 29 F HA -0.156 4.367 4.527 -0.007 0.000 0.301 29 F C 2.391 178.267 175.800 0.127 0.000 1.079 29 F CA 2.292 60.198 58.000 -0.157 0.000 1.303 29 F CB -0.693 38.211 39.000 -0.160 0.000 1.024 29 F HN 0.703 nan 8.300 nan 0.000 0.494 30 T N -3.957 110.573 114.554 -0.039 0.000 3.081 30 T HA 0.026 4.372 4.350 -0.007 0.000 0.255 30 T C 1.857 176.530 174.700 -0.044 0.000 1.113 30 T CA 0.832 62.876 62.100 -0.094 0.000 1.082 30 T CB -0.356 68.519 68.868 0.012 0.000 0.939 30 T HN 0.162 nan 8.240 nan 0.000 0.506 31 S N 0.387 116.089 115.700 0.003 0.000 2.562 31 S HA 0.245 4.711 4.470 -0.007 0.000 0.221 31 S C -0.573 173.741 174.600 -0.477 0.000 0.975 31 S CA -0.119 57.954 58.200 -0.211 0.000 0.918 31 S CB -0.252 62.784 63.200 -0.274 0.000 0.772 31 S HN 0.648 nan 8.310 nan 0.000 0.531 32 Y N -0.642 119.657 120.300 -0.001 0.000 2.492 32 Y HA 0.418 4.964 4.550 -0.007 0.000 0.346 32 Y C -0.393 175.526 175.900 0.032 0.000 0.997 32 Y CA -1.841 56.217 58.100 -0.069 0.000 1.025 32 Y CB 0.595 39.019 38.460 -0.060 0.000 1.263 32 Y HN 0.071 nan 8.280 nan 0.000 0.454 33 W N 3.138 124.455 121.300 0.027 0.000 2.112 33 W HA 0.428 5.084 4.660 -0.006 0.000 0.349 33 W C -0.312 176.168 176.519 -0.065 0.000 1.289 33 W CA -1.015 56.293 57.345 -0.061 0.000 1.256 33 W CB 0.185 29.462 29.460 -0.306 0.000 1.148 33 W HN 0.300 nan 8.180 nan 0.000 0.590 34 I N 2.241 122.929 120.570 0.195 0.000 2.436 34 I HA 0.144 4.310 4.170 -0.007 0.000 0.289 34 I C 0.166 176.290 176.117 0.012 0.000 1.010 34 I CA -0.790 60.554 61.300 0.073 0.000 1.098 34 I CB 1.511 39.583 38.000 0.120 0.000 1.266 34 I HN 0.218 nan 8.210 nan 0.000 0.434 35 H N 4.118 123.194 119.070 0.009 0.000 2.496 35 H HA 0.329 4.881 4.556 -0.007 0.000 0.342 35 H C -1.467 173.703 175.328 -0.264 0.000 1.170 35 H CA -0.211 55.884 56.048 0.080 0.000 1.274 35 H CB 1.767 31.603 29.762 0.123 0.000 1.538 35 H HN 0.466 nan 8.280 nan 0.000 0.542 36 W N 1.888 123.261 121.300 0.122 0.000 2.683 36 W HA 0.415 5.072 4.660 -0.004 0.000 0.329 36 W C -1.105 175.408 176.519 -0.010 0.000 1.037 36 W CA -0.369 56.992 57.345 0.027 0.000 1.232 36 W CB 1.003 30.424 29.460 -0.065 0.000 1.390 36 W HN 0.225 nan 8.180 nan 0.000 0.465 37 L N 2.880 124.275 121.223 0.287 0.000 2.354 37 L HA 0.590 4.926 4.340 -0.007 0.000 0.264 37 L C -0.313 176.749 176.870 0.320 0.000 1.008 37 L CA -1.196 53.807 54.840 0.271 0.000 0.819 37 L CB 1.891 44.147 42.059 0.329 0.000 1.339 37 L HN 0.231 nan 8.230 nan 0.000 0.420 38 K N 1.772 122.278 120.400 0.176 0.000 2.323 38 K HA 0.479 4.795 4.320 -0.007 0.000 0.259 38 K C -1.259 175.374 176.600 0.055 0.000 0.947 38 K CA -0.558 55.718 56.287 -0.018 0.000 0.819 38 K CB 1.555 34.004 32.500 -0.086 0.000 1.109 38 K HN 0.682 nan 8.250 nan 0.000 0.429 39 Q N 4.647 124.459 119.800 0.019 0.000 2.368 39 Q HA 0.263 4.599 4.340 -0.007 0.000 0.263 39 Q C -1.015 174.986 176.000 0.002 0.000 1.009 39 Q CA -0.769 55.089 55.803 0.092 0.000 0.818 39 Q CB 1.051 29.929 28.738 0.233 0.000 1.239 39 Q HN 0.544 nan 8.270 nan 0.000 0.464 40 R N 3.924 124.439 120.500 0.026 0.000 2.615 40 R HA 0.176 4.512 4.340 -0.007 0.000 0.270 40 R C -1.805 174.513 176.300 0.029 0.000 1.081 40 R CA -1.584 54.527 56.100 0.019 0.000 1.154 40 R CB 0.047 30.374 30.300 0.045 0.000 1.063 40 R HN 0.488 nan 8.270 nan 0.000 0.519 41 P HA -0.240 nan 4.420 nan 0.000 0.217 41 P C 0.115 177.437 177.300 0.035 0.000 1.151 41 P CA 1.456 64.576 63.100 0.033 0.000 0.849 41 P CB 0.048 31.771 31.700 0.038 0.000 0.787 42 D N -1.639 118.783 120.400 0.036 0.000 2.371 42 D HA -0.117 4.519 4.640 -0.007 0.000 0.234 42 D C 0.537 176.857 176.300 0.034 0.000 1.049 42 D CA 0.434 54.455 54.000 0.034 0.000 0.907 42 D CB -0.271 40.549 40.800 0.035 0.000 0.891 42 D HN 0.097 nan 8.370 nan 0.000 0.531 43 Q N -1.269 118.553 119.800 0.037 0.000 2.311 43 Q HA -0.115 4.221 4.340 -0.007 0.000 0.178 43 Q C 0.797 176.825 176.000 0.047 0.000 0.596 43 Q CA 1.202 57.028 55.803 0.038 0.000 1.377 43 Q CB -2.289 26.462 28.738 0.023 0.000 1.372 43 Q HN 0.538 nan 8.270 nan 0.000 0.896 44 G N 1.305 110.137 108.800 0.054 0.000 2.313 44 G HA2 0.357 4.313 3.960 -0.007 0.000 0.250 44 G HA3 0.357 4.313 3.960 -0.007 0.000 0.250 44 G C -0.013 174.944 174.900 0.094 0.000 1.281 44 G CA -0.261 44.881 45.100 0.069 0.000 0.917 44 G HN 0.095 nan 8.290 nan 0.000 0.501 45 L N 2.404 123.692 121.223 0.108 0.000 2.289 45 L HA 0.395 4.731 4.340 -0.007 0.000 0.285 45 L C 0.369 177.352 176.870 0.187 0.000 1.049 45 L CA -0.295 54.636 54.840 0.151 0.000 0.804 45 L CB 1.390 43.537 42.059 0.147 0.000 1.195 45 L HN 0.549 nan 8.230 nan 0.000 0.428 46 E N 2.036 122.366 120.200 0.217 0.000 2.238 46 E HA 0.200 4.546 4.350 -0.007 0.000 0.267 46 E C -1.656 175.109 176.600 0.275 0.000 0.887 46 E CA -0.755 55.808 56.400 0.270 0.000 0.769 46 E CB 2.385 32.283 29.700 0.330 0.000 1.187 46 E HN 0.413 nan 8.360 nan 0.000 0.416 47 W N 4.699 126.078 121.300 0.133 0.000 2.338 47 W HA 0.350 5.007 4.660 -0.004 0.000 0.307 47 W C -0.345 176.199 176.519 0.042 0.000 1.167 47 W CA -0.274 57.130 57.345 0.098 0.000 1.208 47 W CB 0.415 29.942 29.460 0.111 0.000 1.228 47 W HN 0.624 nan 8.180 nan 0.000 0.499 48 I N 4.571 124.722 120.570 -0.698 0.000 2.385 48 I HA 0.367 4.533 4.170 -0.007 0.000 0.244 48 I C 1.450 176.856 176.117 -1.185 0.000 1.089 48 I CA 1.067 61.817 61.300 -0.916 0.000 1.410 48 I CB -0.445 37.139 38.000 -0.693 0.000 1.117 48 I HN 0.586 nan 8.210 nan 0.000 0.429 49 G N -0.841 107.161 108.800 -1.330 0.000 2.320 49 G HA2 0.368 4.324 3.960 -0.007 0.000 0.296 49 G HA3 0.368 4.324 3.960 -0.007 0.000 0.296 49 G C -2.092 172.721 174.900 -0.145 0.000 1.306 49 G CA -0.463 43.995 45.100 -1.070 0.000 0.836 49 G HN 0.101 nan 8.290 nan 0.000 0.517 50 Y N -1.004 119.298 120.300 0.002 0.000 2.581 50 Y HA 0.884 5.430 4.550 -0.006 0.000 0.345 50 Y C -0.551 175.273 175.900 -0.128 0.000 1.036 50 Y CA -1.368 56.719 58.100 -0.022 0.000 1.042 50 Y CB 1.626 39.958 38.460 -0.214 0.000 1.289 50 Y HN 0.882 nan 8.280 nan 0.000 0.471 51 I N 1.646 122.299 120.570 0.139 0.000 4.039 51 I HA 0.733 4.899 4.170 -0.007 0.000 0.245 51 I C -2.371 173.854 176.117 0.180 0.000 1.135 51 I CA -2.473 58.848 61.300 0.035 0.000 1.354 51 I CB 2.344 40.425 38.000 0.135 0.000 1.382 51 I HN 0.565 nan 8.210 nan 0.000 0.455 52 P HA 0.370 nan 4.420 nan 0.000 0.427 52 P C 0.020 177.350 177.300 0.050 0.000 1.088 52 P CA 0.557 63.646 63.100 -0.018 0.000 1.694 52 P CB 0.706 32.135 31.700 -0.452 0.000 1.305 53 A N -0.715 122.141 122.820 0.060 0.000 2.206 53 A HA 0.094 4.410 4.320 -0.007 0.000 0.211 53 A C 1.530 179.173 177.584 0.098 0.000 1.158 53 A CA 1.886 53.968 52.037 0.075 0.000 0.761 53 A CB -1.121 17.918 19.000 0.064 0.000 0.801 53 A HN 0.127 nan 8.150 nan 0.000 0.473 54 T N -2.977 111.653 114.554 0.127 0.000 3.029 54 T HA 0.430 4.776 4.350 -0.007 0.000 0.256 54 T C 1.063 175.844 174.700 0.136 0.000 0.914 54 T CA 0.675 62.856 62.100 0.134 0.000 0.880 54 T CB 0.545 69.516 68.868 0.172 0.000 1.246 54 T HN 1.384 nan 8.240 nan 0.000 0.523 55 A N 0.639 123.535 122.820 0.128 0.000 3.172 55 A HA -0.218 4.098 4.320 -0.007 0.000 0.263 55 A C 0.275 177.896 177.584 0.062 0.000 1.215 55 A CA 1.021 53.113 52.037 0.092 0.000 1.065 55 A CB -2.603 16.446 19.000 0.082 0.000 1.148 55 A HN 0.676 nan 8.150 nan 0.000 0.904 56 Y N 1.573 121.861 120.300 -0.021 0.000 2.497 56 Y HA 0.484 5.030 4.550 -0.006 0.000 0.334 56 Y C 0.622 176.400 175.900 -0.204 0.000 1.199 56 Y CA 1.368 59.418 58.100 -0.083 0.000 1.425 56 Y CB 0.578 39.005 38.460 -0.055 0.000 1.291 56 Y HN 0.361 nan 8.280 nan 0.000 0.562 57 T N 6.051 119.924 114.554 -1.135 0.000 2.900 57 T HA 0.367 4.713 4.350 -0.007 0.000 0.295 57 T C -1.542 172.422 174.700 -1.228 0.000 1.044 57 T CA -0.774 60.726 62.100 -1.000 0.000 0.995 57 T CB 1.513 70.066 68.868 -0.526 0.000 1.072 57 T HN 0.544 nan 8.240 nan 0.000 0.473 58 E N 1.605 121.171 120.200 -1.055 0.000 2.241 58 E HA 0.596 4.942 4.350 -0.007 0.000 0.263 58 E C -1.022 175.376 176.600 -0.337 0.000 0.882 58 E CA -0.566 55.472 56.400 -0.602 0.000 0.769 58 E CB 1.078 30.452 29.700 -0.544 0.000 1.185 58 E HN 0.657 nan 8.360 nan 0.000 0.415 59 S N 3.481 119.067 115.700 -0.190 0.000 2.599 59 S HA 0.521 4.987 4.470 -0.007 0.000 0.294 59 S C -0.362 174.189 174.600 -0.082 0.000 1.094 59 S CA -1.135 56.910 58.200 -0.258 0.000 0.931 59 S CB 1.202 64.279 63.200 -0.206 0.000 1.093 59 S HN 0.464 nan 8.310 nan 0.000 0.488 60 N N 1.091 119.677 118.700 -0.189 0.000 2.497 60 N HA 0.009 4.745 4.740 -0.007 0.000 0.268 60 N C 1.062 176.687 175.510 0.193 0.000 1.171 60 N CA 0.128 53.290 53.050 0.186 0.000 0.948 60 N CB 1.065 39.731 38.487 0.298 0.000 1.069 60 N HN 0.910 nan 8.380 nan 0.000 0.460 61 Q N 3.304 123.209 119.800 0.175 0.000 2.217 61 Q HA -0.250 4.086 4.340 -0.007 0.000 0.209 61 Q C 1.305 177.331 176.000 0.044 0.000 0.988 61 Q CA 1.718 57.578 55.803 0.096 0.000 0.878 61 Q CB 0.091 28.886 28.738 0.094 0.000 0.909 61 Q HN 0.664 nan 8.270 nan 0.000 0.424 62 K N -0.952 119.469 120.400 0.035 0.000 2.288 62 K HA -0.090 4.226 4.320 -0.007 0.000 0.201 62 K C 0.143 176.491 176.600 -0.420 0.000 1.048 62 K CA 0.791 56.959 56.287 -0.198 0.000 0.956 62 K CB 0.226 32.565 32.500 -0.269 0.000 0.746 62 K HN 0.202 nan 8.250 nan 0.000 0.461 63 F N -0.499 119.443 119.950 -0.014 0.000 2.735 63 F HA 0.268 4.790 4.527 -0.008 0.000 0.308 63 F C 1.760 177.523 175.800 -0.061 0.000 1.112 63 F CA -0.051 57.929 58.000 -0.034 0.000 1.235 63 F CB 0.365 39.334 39.000 -0.051 0.000 1.027 63 F HN -0.097 nan 8.300 nan 0.000 0.528 64 K N 0.098 120.542 120.400 0.074 0.000 2.020 64 K HA -0.178 4.138 4.320 -0.007 0.000 0.212 64 K C 1.334 177.932 176.600 -0.003 0.000 1.050 64 K CA 2.392 58.689 56.287 0.018 0.000 0.929 64 K CB -0.901 31.599 32.500 0.001 0.000 0.714 64 K HN 0.241 nan 8.250 nan 0.000 0.443 65 D N -1.278 119.118 120.400 -0.007 0.000 2.340 65 D HA 0.065 4.701 4.640 -0.007 0.000 0.217 65 D C 1.521 177.815 176.300 -0.010 0.000 1.081 65 D CA 0.588 54.576 54.000 -0.020 0.000 0.842 65 D CB 0.838 41.623 40.800 -0.026 0.000 0.934 65 D HN 0.497 nan 8.370 nan 0.000 0.511 66 K N 0.732 121.146 120.400 0.023 0.000 2.313 66 K HA 0.219 4.535 4.320 -0.007 0.000 0.197 66 K C 0.193 176.820 176.600 0.045 0.000 1.061 66 K CA 0.266 56.580 56.287 0.046 0.000 0.980 66 K CB 0.680 33.233 32.500 0.088 0.000 0.888 66 K HN -0.055 nan 8.250 nan 0.000 0.502 67 A N 0.798 123.645 122.820 0.045 0.000 2.355 67 A HA 0.719 5.035 4.320 -0.007 0.000 0.324 67 A C -1.151 176.387 177.584 -0.076 0.000 1.117 67 A CA -0.746 51.270 52.037 -0.035 0.000 0.785 67 A CB 0.802 19.757 19.000 -0.075 0.000 1.254 67 A HN 0.227 nan 8.150 nan 0.000 0.453 68 I N 2.480 123.002 120.570 -0.080 0.000 2.512 68 I HA 0.291 4.457 4.170 -0.007 0.000 0.287 68 I C -0.997 175.105 176.117 -0.025 0.000 1.069 68 I CA -0.221 61.038 61.300 -0.068 0.000 1.056 68 I CB 1.746 39.683 38.000 -0.103 0.000 1.229 68 I HN 0.521 nan 8.210 nan 0.000 0.429 69 L N 5.954 127.122 121.223 -0.092 0.000 2.322 69 L HA 0.777 5.113 4.340 -0.007 0.000 0.279 69 L C 0.102 177.002 176.870 0.051 0.000 1.036 69 L CA -0.447 54.344 54.840 -0.081 0.000 0.807 69 L CB 1.736 43.720 42.059 -0.124 0.000 1.226 69 L HN 0.611 nan 8.230 nan 0.000 0.433 70 T N -0.673 113.983 114.554 0.170 0.000 2.816 70 T HA 0.885 5.231 4.350 -0.007 0.000 0.299 70 T C -0.821 174.091 174.700 0.353 0.000 1.230 70 T CA -0.663 61.580 62.100 0.238 0.000 1.007 70 T CB 2.247 71.290 68.868 0.291 0.000 1.289 70 T HN 0.843 nan 8.240 nan 0.000 0.508 71 A N 0.262 123.294 122.820 0.354 0.000 2.569 71 A HA 0.853 5.169 4.320 -0.007 0.000 0.290 71 A C -1.825 176.009 177.584 0.417 0.000 1.136 71 A CA -0.703 51.595 52.037 0.435 0.000 0.710 71 A CB 1.918 21.171 19.000 0.422 0.000 1.303 71 A HN 0.926 nan 8.150 nan 0.000 0.413 72 D N -0.836 119.817 120.400 0.421 0.000 2.479 72 D HA 0.406 5.042 4.640 -0.007 0.000 0.246 72 D C 0.803 177.255 176.300 0.253 0.000 1.336 72 D CA -0.410 53.774 54.000 0.308 0.000 0.967 72 D CB 1.065 42.058 40.800 0.321 0.000 1.275 72 D HN 0.440 nan 8.370 nan 0.000 0.577 73 R N 1.115 121.784 120.500 0.282 0.000 2.096 73 R HA -0.101 4.235 4.340 -0.007 0.000 0.235 73 R C 2.014 178.389 176.300 0.124 0.000 1.127 73 R CA 1.616 57.884 56.100 0.281 0.000 0.968 73 R CB -0.189 30.243 30.300 0.220 0.000 0.861 73 R HN 0.491 nan 8.270 nan 0.000 0.440 74 S N 0.576 116.330 115.700 0.090 0.000 2.382 74 S HA -0.129 4.337 4.470 -0.007 0.000 0.228 74 S C 1.858 176.455 174.600 -0.004 0.000 1.027 74 S CA 1.419 59.646 58.200 0.044 0.000 0.991 74 S CB -0.169 63.061 63.200 0.050 0.000 0.823 74 S HN 0.359 nan 8.310 nan 0.000 0.469 75 S N 0.865 116.550 115.700 -0.025 0.000 2.554 75 S HA 0.322 4.788 4.470 -0.007 0.000 0.226 75 S C 0.358 174.793 174.600 -0.275 0.000 0.980 75 S CA -0.334 57.813 58.200 -0.090 0.000 0.939 75 S CB -0.811 62.385 63.200 -0.007 0.000 0.832 75 S HN 0.587 nan 8.310 nan 0.000 0.486 76 N N 1.195 119.612 118.700 -0.472 0.000 2.727 76 N HA -0.125 4.611 4.740 -0.007 0.000 0.249 76 N C -1.132 173.628 175.510 -1.251 0.000 1.048 76 N CA 0.981 53.341 53.050 -1.151 0.000 0.714 76 N CB -1.013 37.081 38.487 -0.655 0.000 0.959 76 N HN 0.443 nan 8.380 nan 0.000 0.544 77 T N -0.012 114.021 114.554 -0.869 0.000 2.886 77 T HA 0.650 4.996 4.350 -0.007 0.000 0.292 77 T C -0.316 174.180 174.700 -0.340 0.000 1.012 77 T CA -0.377 61.384 62.100 -0.564 0.000 0.982 77 T CB 2.138 70.700 68.868 -0.511 0.000 1.018 77 T HN 0.295 nan 8.240 nan 0.000 0.451 78 A N 2.527 125.226 122.820 -0.201 0.000 2.320 78 A HA 0.955 5.271 4.320 -0.007 0.000 0.334 78 A C -1.295 176.137 177.584 -0.253 0.000 1.147 78 A CA -0.543 51.553 52.037 0.097 0.000 0.820 78 A CB 0.579 19.860 19.000 0.467 0.000 1.218 78 A HN 0.688 nan 8.150 nan 0.000 0.482 79 F N -0.173 119.864 119.950 0.143 0.000 2.620 79 F HA 0.738 5.262 4.527 -0.004 0.000 0.320 79 F C -0.028 175.449 175.800 -0.538 0.000 1.069 79 F CA -0.599 57.285 58.000 -0.193 0.000 0.953 79 F CB 2.379 41.176 39.000 -0.339 0.000 1.322 79 F HN 0.550 nan 8.300 nan 0.000 0.479 80 M N 2.232 121.437 119.600 -0.659 0.000 2.271 80 M HA 0.505 4.981 4.480 -0.007 0.000 0.285 80 M C -2.218 173.760 176.300 -0.538 0.000 1.059 80 M CA -0.376 54.440 55.300 -0.806 0.000 0.940 80 M CB 1.657 33.326 32.600 -1.552 0.000 1.636 80 M HN 0.643 nan 8.290 nan 0.000 0.460 81 Y N 4.180 124.293 120.300 -0.310 0.000 2.496 81 Y HA 0.792 5.336 4.550 -0.010 0.000 0.331 81 Y C -0.531 175.244 175.900 -0.209 0.000 1.140 81 Y CA -0.848 57.121 58.100 -0.218 0.000 1.166 81 Y CB 1.705 40.069 38.460 -0.159 0.000 1.249 81 Y HN 0.602 nan 8.280 nan 0.000 0.479 82 L N 2.555 123.789 121.223 0.019 0.000 2.811 82 L HA 0.195 4.531 4.340 -0.007 0.000 0.251 82 L C -0.374 176.518 176.870 0.037 0.000 0.971 82 L CA -0.400 54.461 54.840 0.035 0.000 0.990 82 L CB 1.562 43.642 42.059 0.034 0.000 1.320 82 L HN 0.867 nan 8.230 nan 0.000 0.473 83 T N -2.203 112.378 114.554 0.045 0.000 2.852 83 T HA 0.209 4.555 4.350 -0.007 0.000 0.281 83 T C 1.209 175.940 174.700 0.052 0.000 0.993 83 T CA 0.376 62.498 62.100 0.037 0.000 0.933 83 T CB 1.814 70.699 68.868 0.029 0.000 1.187 83 T HN 0.319 nan 8.240 nan 0.000 0.559 84 S N -0.492 115.232 115.700 0.041 0.000 2.368 84 S HA -0.115 4.351 4.470 -0.007 0.000 0.225 84 S C 1.798 176.435 174.600 0.061 0.000 1.030 84 S CA 1.625 59.852 58.200 0.045 0.000 0.999 84 S CB -0.898 62.318 63.200 0.028 0.000 0.844 84 S HN 0.762 nan 8.310 nan 0.000 0.459 85 E N 0.443 120.678 120.200 0.058 0.000 2.401 85 E HA -0.114 4.232 4.350 -0.007 0.000 0.199 85 E C 0.762 177.428 176.600 0.110 0.000 1.023 85 E CA 0.897 57.338 56.400 0.069 0.000 0.859 85 E CB -0.095 29.636 29.700 0.052 0.000 0.780 85 E HN 0.569 nan 8.360 nan 0.000 0.523 86 D N 0.361 120.842 120.400 0.135 0.000 2.340 86 D HA 0.012 4.648 4.640 -0.007 0.000 0.220 86 D C -0.079 176.367 176.300 0.243 0.000 1.039 86 D CA 0.303 54.437 54.000 0.222 0.000 0.866 86 D CB 0.278 41.203 40.800 0.208 0.000 0.913 86 D HN -0.081 nan 8.370 nan 0.000 0.523 87 S N 0.630 116.421 115.700 0.153 0.000 2.505 87 S HA 0.575 5.041 4.470 -0.007 0.000 0.276 87 S C 0.336 174.978 174.600 0.070 0.000 1.274 87 S CA -0.442 57.838 58.200 0.134 0.000 1.053 87 S CB 1.565 64.825 63.200 0.100 0.000 0.919 87 S HN 0.355 nan 8.310 nan 0.000 0.490 88 A N 2.875 125.710 122.820 0.025 0.000 2.361 88 A HA 0.604 4.920 4.320 -0.007 0.000 0.297 88 A C -1.564 175.910 177.584 -0.184 0.000 1.036 88 A CA -0.711 51.247 52.037 -0.132 0.000 0.589 88 A CB 0.369 19.188 19.000 -0.302 0.000 1.418 88 A HN 0.545 nan 8.150 nan 0.000 0.539 89 V N 0.550 120.318 119.914 -0.244 0.000 2.472 89 V HA 0.575 4.691 4.120 -0.007 0.000 0.290 89 V C -1.247 174.636 176.094 -0.352 0.000 1.037 89 V CA -0.168 62.000 62.300 -0.219 0.000 0.908 89 V CB 1.072 32.767 31.823 -0.212 0.000 0.985 89 V HN 0.668 nan 8.190 nan 0.000 0.454 90 Y N 3.601 123.841 120.300 -0.100 0.000 2.364 90 Y HA 0.654 5.200 4.550 -0.005 0.000 0.340 90 Y C -0.519 175.364 175.900 -0.029 0.000 0.975 90 Y CA -0.566 57.560 58.100 0.044 0.000 1.089 90 Y CB 1.677 40.227 38.460 0.150 0.000 1.192 90 Y HN 0.517 nan 8.280 nan 0.000 0.454 91 Y N 1.477 121.980 120.300 0.339 0.000 2.485 91 Y HA 0.600 5.147 4.550 -0.005 0.000 0.345 91 Y C -0.086 175.761 175.900 -0.087 0.000 0.998 91 Y CA -1.346 56.875 58.100 0.202 0.000 1.059 91 Y CB 1.615 40.298 38.460 0.372 0.000 1.234 91 Y HN 0.723 nan 8.280 nan 0.000 0.461 92 c N 0.729 119.214 118.600 -0.192 0.000 2.493 92 c HA 1.037 5.603 4.570 -0.007 0.000 0.326 92 c C -0.283 173.567 174.090 -0.399 0.000 1.200 92 c CA -0.805 55.072 56.329 -0.753 0.000 1.739 92 c CB 0.367 42.113 42.510 -1.273 0.000 2.300 92 c HN 1.038 nan 8.230 nan 0.000 0.500 93 A N 2.674 125.214 122.820 -0.466 0.000 2.572 93 A HA 0.851 5.167 4.320 -0.007 0.000 0.295 93 A C -0.883 176.554 177.584 -0.245 0.000 1.072 93 A CA -0.674 51.050 52.037 -0.521 0.000 0.691 93 A CB 1.271 19.498 19.000 -1.288 0.000 1.291 93 A HN 1.016 nan 8.150 nan 0.000 0.404 94 R N 0.408 120.794 120.500 -0.191 0.000 2.404 94 R HA 0.419 4.755 4.340 -0.007 0.000 0.291 94 R C -0.459 175.837 176.300 -0.007 0.000 1.025 94 R CA -0.383 55.669 56.100 -0.081 0.000 0.991 94 R CB 0.977 31.154 30.300 -0.204 0.000 1.053 94 R HN 0.812 nan 8.270 nan 0.000 0.479 95 E N 1.688 121.950 120.200 0.103 0.000 2.313 95 E HA 0.068 4.414 4.350 -0.007 0.000 0.276 95 E C -0.780 175.828 176.600 0.014 0.000 1.031 95 E CA -0.233 56.235 56.400 0.112 0.000 0.857 95 E CB 0.922 30.654 29.700 0.053 0.000 1.040 95 E HN 0.548 nan 8.360 nan 0.000 0.408 96 S N 3.718 119.404 115.700 -0.024 0.000 2.600 96 S HA 0.394 4.860 4.470 -0.007 0.000 0.265 96 S C -2.214 172.403 174.600 0.028 0.000 1.325 96 S CA -1.273 56.920 58.200 -0.013 0.000 1.002 96 S CB 0.290 63.463 63.200 -0.046 0.000 0.921 96 S HN 0.455 nan 8.310 nan 0.000 0.554 97 P HA 0.020 nan 4.420 nan 0.000 0.264 97 P C 0.112 177.364 177.300 -0.082 0.000 1.179 97 P CA 0.019 63.157 63.100 0.064 0.000 0.763 97 P CB 0.276 32.024 31.700 0.080 0.000 0.806 98 R N 2.819 123.217 120.500 -0.169 0.000 2.738 98 R HA 0.112 4.448 4.340 -0.007 0.000 0.268 98 R C 0.403 176.635 176.300 -0.113 0.000 1.062 98 R CA -0.560 55.429 56.100 -0.186 0.000 1.158 98 R CB -0.154 30.009 30.300 -0.229 0.000 1.046 98 R HN 0.234 nan 8.270 nan 0.000 0.493 99 L N 1.353 122.517 121.223 -0.098 0.000 2.675 99 L HA 0.162 4.498 4.340 -0.007 0.000 0.239 99 L C -0.157 176.676 176.870 -0.060 0.000 1.151 99 L CA 0.624 55.425 54.840 -0.065 0.000 0.905 99 L CB -0.722 41.304 42.059 -0.055 0.000 1.057 99 L HN 0.669 nan 8.230 nan 0.000 0.435 100 M N 0.031 119.550 119.600 -0.134 0.000 2.120 100 M HA 0.137 4.613 4.480 -0.007 0.000 0.354 100 M C 1.143 177.388 176.300 -0.093 0.000 1.287 100 M CA 0.011 55.185 55.300 -0.208 0.000 1.103 100 M CB 0.843 33.107 32.600 -0.560 0.000 1.623 100 M HN 0.090 nan 8.290 nan 0.000 0.471 101 D N 1.578 121.891 120.400 -0.144 0.000 2.338 101 D HA -0.049 4.587 4.640 -0.007 0.000 0.208 101 D C -0.463 175.582 176.300 -0.425 0.000 0.997 101 D CA 0.832 54.692 54.000 -0.234 0.000 0.880 101 D CB 0.085 40.721 40.800 -0.275 0.000 0.980 101 D HN 0.436 nan 8.370 nan 0.000 0.509 102 Y N -0.683 119.585 120.300 -0.054 0.000 2.361 102 Y HA 0.443 4.989 4.550 -0.007 0.000 0.337 102 Y C -0.846 175.060 175.900 0.010 0.000 0.965 102 Y CA -1.207 56.905 58.100 0.019 0.000 1.091 102 Y CB 1.325 39.717 38.460 -0.113 0.000 1.182 102 Y HN -0.211 nan 8.280 nan 0.000 0.450 103 W N 1.261 122.585 121.300 0.040 0.000 2.647 103 W HA 0.720 5.376 4.660 -0.007 0.000 0.353 103 W C 0.458 177.024 176.519 0.078 0.000 1.080 103 W CA -1.163 56.195 57.345 0.022 0.000 1.208 103 W CB 1.214 30.632 29.460 -0.069 0.000 1.396 103 W HN 0.672 nan 8.180 nan 0.000 0.573 104 G N 0.851 109.853 108.800 0.337 0.000 2.580 104 G HA2 0.235 4.191 3.960 -0.007 0.000 0.278 104 G HA3 0.235 4.191 3.960 -0.007 0.000 0.278 104 G C 0.629 175.740 174.900 0.352 0.000 1.212 104 G CA -0.433 44.816 45.100 0.250 0.000 0.939 104 G HN 0.528 nan 8.290 nan 0.000 0.513 105 Q N -0.255 119.681 119.800 0.227 0.000 2.369 105 Q HA 0.215 4.551 4.340 -0.007 0.000 0.206 105 Q C 0.863 176.964 176.000 0.168 0.000 0.963 105 Q CA 1.044 56.972 55.803 0.208 0.000 0.894 105 Q CB -0.222 28.585 28.738 0.114 0.000 0.965 105 Q HN 1.779 nan 8.270 nan 0.000 0.475 106 G N -0.138 108.694 108.800 0.052 0.000 2.650 106 G HA2 -0.097 3.859 3.960 -0.007 0.000 0.686 106 G HA3 -0.097 3.859 3.960 -0.007 0.000 0.686 106 G C -0.996 173.836 174.900 -0.114 0.000 1.205 106 G CA -0.299 44.612 45.100 -0.315 0.000 0.781 106 G HN 0.158 nan 8.290 nan 0.000 0.648 107 T N 2.140 116.645 114.554 -0.082 0.000 2.965 107 T HA 0.632 4.978 4.350 -0.007 0.000 0.306 107 T C 0.430 175.174 174.700 0.073 0.000 0.991 107 T CA 0.080 62.202 62.100 0.037 0.000 1.001 107 T CB 1.249 70.183 68.868 0.110 0.000 0.984 107 T HN 0.854 nan 8.240 nan 0.000 0.446 108 T N 2.520 117.103 114.554 0.048 0.000 2.899 108 T HA 0.579 4.925 4.350 -0.007 0.000 0.295 108 T C -0.133 174.643 174.700 0.127 0.000 1.033 108 T CA -0.528 61.615 62.100 0.071 0.000 1.084 108 T CB 0.972 69.864 68.868 0.041 0.000 0.979 108 T HN 0.338 nan 8.240 nan 0.000 0.532 109 V N 2.418 122.429 119.914 0.162 0.000 2.711 109 V HA 0.538 4.654 4.120 -0.007 0.000 0.304 109 V C -0.106 176.083 176.094 0.159 0.000 1.097 109 V CA -0.991 61.415 62.300 0.177 0.000 0.906 109 V CB 2.203 34.183 31.823 0.262 0.000 1.015 109 V HN 1.144 nan 8.190 nan 0.000 0.427 110 T N 1.762 116.400 114.554 0.140 0.000 2.792 110 T HA 0.716 5.062 4.350 -0.007 0.000 0.280 110 T C -0.784 174.003 174.700 0.146 0.000 0.990 110 T CA -0.690 61.493 62.100 0.138 0.000 0.960 110 T CB 1.565 70.513 68.868 0.134 0.000 0.939 110 T HN 0.287 nan 8.240 nan 0.000 0.439 111 V N 4.090 124.076 119.914 0.119 0.000 2.288 111 V HA 0.650 4.766 4.120 -0.007 0.000 0.266 111 V C 0.238 176.374 176.094 0.070 0.000 1.048 111 V CA -0.394 61.961 62.300 0.092 0.000 0.842 111 V CB 0.331 32.200 31.823 0.076 0.000 1.064 111 V HN 1.114 nan 8.190 nan 0.000 0.472 112 S N 3.059 118.800 115.700 0.069 0.000 2.548 112 S HA 0.376 4.842 4.470 -0.007 0.000 0.276 112 S C 0.545 175.061 174.600 -0.141 0.000 1.129 112 S CA 0.029 58.220 58.200 -0.017 0.000 0.931 112 S CB 2.199 65.448 63.200 0.083 0.000 1.068 112 S HN 0.773 nan 8.310 nan 0.000 0.480 113 S N 2.678 118.279 115.700 -0.166 0.000 2.743 113 S HA 0.527 4.993 4.470 -0.007 0.000 0.230 113 S C 0.703 175.136 174.600 -0.279 0.000 0.950 113 S CA -0.110 57.984 58.200 -0.177 0.000 0.976 113 S CB -0.449 62.686 63.200 -0.109 0.000 0.779 113 S HN 1.098 nan 8.310 nan 0.000 0.487 114 A N 1.240 123.747 122.820 -0.521 0.000 2.271 114 A HA 0.770 5.086 4.320 -0.007 0.000 0.288 114 A C -0.053 177.153 177.584 -0.629 0.000 1.094 114 A CA -0.676 50.989 52.037 -0.620 0.000 0.828 114 A CB 0.569 19.073 19.000 -0.826 0.000 1.091 114 A HN 0.340 nan 8.150 nan 0.000 0.493 115 K N -0.104 120.089 120.400 -0.345 0.000 2.166 115 K HA 0.461 4.777 4.320 -0.007 0.000 0.245 115 K C 0.291 176.895 176.600 0.007 0.000 0.967 115 K CA -0.339 55.859 56.287 -0.148 0.000 0.863 115 K CB 1.287 33.748 32.500 -0.064 0.000 1.107 115 K HN 0.589 nan 8.250 nan 0.000 0.436 116 T N 1.591 116.220 114.554 0.125 0.000 3.057 116 T HA -0.008 4.338 4.350 -0.007 0.000 0.232 116 T C -0.536 174.297 174.700 0.221 0.000 1.018 116 T CA 0.146 62.393 62.100 0.245 0.000 1.506 116 T CB -1.313 67.647 68.868 0.154 0.000 1.063 116 T HN 0.418 nan 8.240 nan 0.000 0.613 117 T N 9.129 123.860 114.554 0.294 0.000 2.743 117 T HA 0.375 4.721 4.350 -0.007 0.000 0.293 117 T C -2.201 172.715 174.700 0.360 0.000 0.945 117 T CA -1.041 61.210 62.100 0.251 0.000 1.030 117 T CB 1.296 70.276 68.868 0.187 0.000 0.912 117 T HN 0.489 nan 8.240 nan 0.000 0.483 118 P HA 0.266 nan 4.420 nan 0.000 0.272 118 P C -2.736 174.664 177.300 0.166 0.000 1.240 118 P CA -1.524 61.768 63.100 0.320 0.000 0.791 118 P CB 0.085 31.892 31.700 0.178 0.000 0.978 119 P HA 0.201 nan 4.420 nan 0.000 0.283 119 P C -0.807 176.439 177.300 -0.090 0.000 1.271 119 P CA -0.563 62.530 63.100 -0.011 0.000 0.841 119 P CB 0.938 32.550 31.700 -0.147 0.000 1.122 120 S N 0.347 115.950 115.700 -0.161 0.000 2.422 120 S HA 0.309 4.774 4.470 -0.007 0.000 0.308 120 S C 0.097 174.346 174.600 -0.586 0.000 1.097 120 S CA -0.596 57.379 58.200 -0.376 0.000 1.099 120 S CB 0.356 63.282 63.200 -0.456 0.000 0.976 120 S HN 0.188 nan 8.310 nan 0.000 0.471 121 V N 5.180 124.822 119.914 -0.453 0.000 2.348 121 V HA 0.323 4.439 4.120 -0.007 0.000 0.270 121 V C -1.000 174.926 176.094 -0.280 0.000 1.037 121 V CA -0.538 61.563 62.300 -0.331 0.000 0.872 121 V CB -0.381 31.327 31.823 -0.191 0.000 1.002 121 V HN 0.714 nan 8.190 nan 0.000 0.464 122 Y N 6.636 126.947 120.300 0.017 0.000 2.387 122 Y HA 0.567 5.114 4.550 -0.006 0.000 0.336 122 Y C -2.035 173.889 175.900 0.039 0.000 1.067 122 Y CA -3.230 54.888 58.100 0.030 0.000 1.114 122 Y CB 1.534 40.017 38.460 0.038 0.000 1.208 122 Y HN 0.404 nan 8.280 nan 0.000 0.458 123 P HA 0.337 nan 4.420 nan 0.000 0.288 123 P C -1.144 176.243 177.300 0.146 0.000 1.267 123 P CA -0.358 62.840 63.100 0.163 0.000 0.815 123 P CB 1.694 33.483 31.700 0.148 0.000 0.989 124 L N 2.547 123.850 121.223 0.134 0.000 2.301 124 L HA 0.605 4.941 4.340 -0.007 0.000 0.278 124 L C 0.392 177.286 176.870 0.040 0.000 1.022 124 L CA -0.638 54.254 54.840 0.088 0.000 0.854 124 L CB 1.286 43.399 42.059 0.090 0.000 1.226 124 L HN 0.380 nan 8.230 nan 0.000 0.429 125 A N 5.272 128.121 122.820 0.049 0.000 2.337 125 A HA 0.886 5.202 4.320 -0.007 0.000 0.329 125 A C -2.257 175.350 177.584 0.037 0.000 1.146 125 A CA -1.374 50.683 52.037 0.033 0.000 0.800 125 A CB 0.624 19.733 19.000 0.181 0.000 1.220 125 A HN 0.452 nan 8.150 nan 0.000 0.472 126 P HA 0.291 nan 4.420 nan 0.000 0.270 126 P C 0.322 177.677 177.300 0.091 0.000 1.227 126 P CA 0.198 63.321 63.100 0.037 0.000 0.788 126 P CB 0.666 32.383 31.700 0.028 0.000 0.926 135 M N 2.210 121.818 119.600 0.012 0.000 2.598 135 M HA 0.678 5.154 4.480 -0.007 0.000 0.317 135 M C -0.886 175.413 176.300 -0.003 0.000 1.179 135 M CA -0.382 54.918 55.300 0.001 0.000 0.936 135 M CB 1.750 34.343 32.600 -0.012 0.000 1.713 135 M HN 0.074 nan 8.290 nan 0.000 0.460 136 V N 0.964 120.863 119.914 -0.024 0.000 2.823 136 V HA 0.618 4.734 4.120 -0.007 0.000 0.312 136 V C -0.373 175.638 176.094 -0.139 0.000 1.072 136 V CA -0.564 61.703 62.300 -0.055 0.000 0.937 136 V CB 2.535 34.349 31.823 -0.015 0.000 1.013 136 V HN 0.913 nan 8.190 nan 0.000 0.430 137 T N 5.431 119.890 114.554 -0.158 0.000 2.786 137 T HA 0.721 5.066 4.350 -0.007 0.000 0.283 137 T C -0.538 174.011 174.700 -0.251 0.000 0.992 137 T CA -0.263 61.726 62.100 -0.185 0.000 0.954 137 T CB 0.834 69.641 68.868 -0.100 0.000 0.934 137 T HN 0.356 nan 8.240 nan 0.000 0.440 138 L N 1.714 122.738 121.223 -0.331 0.000 2.286 138 L HA 0.992 5.328 4.340 -0.007 0.000 0.265 138 L C 0.643 177.425 176.870 -0.146 0.000 1.012 138 L CA -1.023 53.628 54.840 -0.316 0.000 0.818 138 L CB 2.007 43.774 42.059 -0.487 0.000 1.337 138 L HN 0.792 nan 8.230 nan 0.000 0.438 139 G N -0.919 107.916 108.800 0.058 0.000 2.682 139 G HA2 0.602 4.558 3.960 -0.007 0.000 0.290 139 G HA3 0.602 4.558 3.960 -0.007 0.000 0.290 139 G C -2.218 172.903 174.900 0.369 0.000 1.425 139 G CA -0.336 44.922 45.100 0.263 0.000 0.807 139 G HN 0.588 nan 8.290 nan 0.000 0.482 140 c N 0.076 118.886 118.600 0.349 0.000 2.608 140 c HA 0.663 5.229 4.570 -0.007 0.000 0.325 140 c C -0.370 173.814 174.090 0.156 0.000 1.147 140 c CA -0.553 55.885 56.329 0.182 0.000 1.359 140 c CB 0.679 43.185 42.510 -0.007 0.000 1.912 140 c HN 0.741 nan 8.230 nan 0.000 0.466 141 L N 4.741 126.052 121.223 0.146 0.000 2.280 141 L HA 0.661 4.997 4.340 -0.007 0.000 0.287 141 L C -0.825 176.089 176.870 0.073 0.000 1.023 141 L CA -0.237 54.696 54.840 0.155 0.000 0.819 141 L CB 1.070 43.270 42.059 0.235 0.000 1.212 141 L HN 0.505 nan 8.230 nan 0.000 0.420 142 V N 5.665 125.611 119.914 0.055 0.000 2.288 142 V HA 0.316 4.432 4.120 -0.007 0.000 0.266 142 V C 0.112 176.279 176.094 0.121 0.000 1.048 142 V CA -0.491 61.801 62.300 -0.013 0.000 0.842 142 V CB 0.867 32.636 31.823 -0.089 0.000 1.064 142 V HN 0.653 nan 8.190 nan 0.000 0.472 143 K N 3.059 123.499 120.400 0.066 0.000 2.203 143 K HA 0.651 4.967 4.320 -0.007 0.000 0.251 143 K C 0.745 177.434 176.600 0.148 0.000 0.944 143 K CA 0.076 56.452 56.287 0.147 0.000 0.829 143 K CB 1.654 34.261 32.500 0.178 0.000 1.125 143 K HN 0.852 nan 8.250 nan 0.000 0.430 144 G N 3.127 112.018 108.800 0.152 0.000 2.333 144 G HA2 -0.268 3.688 3.960 -0.007 0.000 0.296 144 G HA3 -0.268 3.688 3.960 -0.007 0.000 0.296 144 G C -0.751 174.257 174.900 0.180 0.000 1.059 144 G CA 1.002 46.173 45.100 0.118 0.000 1.050 144 G HN 0.630 nan 8.290 nan 0.000 0.508 145 Y N -2.034 118.308 120.300 0.070 0.000 2.650 145 Y HA 0.914 5.460 4.550 -0.007 0.000 0.331 145 Y C -0.452 175.599 175.900 0.252 0.000 1.082 145 Y CA -3.158 54.972 58.100 0.050 0.000 1.171 145 Y CB 1.463 39.775 38.460 -0.247 0.000 1.326 145 Y HN 0.631 nan 8.280 nan 0.000 0.513 146 F N 1.750 121.878 119.950 0.296 0.000 2.662 146 F HA 0.492 5.016 4.527 -0.005 0.000 0.319 146 F C -3.248 172.821 175.800 0.447 0.000 1.079 146 F CA -1.667 56.500 58.000 0.277 0.000 1.062 146 F CB 1.830 40.859 39.000 0.049 0.000 1.299 146 F HN 0.499 nan 8.300 nan 0.000 0.487 147 P HA 0.317 nan 4.420 nan 0.000 0.307 147 P C -0.952 176.480 177.300 0.221 0.000 1.307 147 P CA -0.339 62.546 63.100 -0.358 0.000 0.814 147 P CB 1.671 33.086 31.700 -0.476 0.000 1.311 148 E N 0.240 120.491 120.200 0.085 0.000 2.409 148 E HA 0.188 4.534 4.350 -0.007 0.000 0.257 148 E C -1.659 174.990 176.600 0.082 0.000 1.150 148 E CA -0.696 55.723 56.400 0.033 0.000 0.942 148 E CB -0.124 29.404 29.700 -0.286 0.000 0.979 148 E HN 0.454 nan 8.360 nan 0.000 0.447 149 P HA 0.346 nan 4.420 nan 0.000 0.293 149 P C -1.000 176.309 177.300 0.015 0.000 1.305 149 P CA -0.563 62.551 63.100 0.023 0.000 0.874 149 P CB 1.290 32.978 31.700 -0.021 0.000 1.288 150 V N -4.288 115.548 119.914 -0.130 0.000 2.914 150 V HA 0.762 4.878 4.120 -0.007 0.000 0.314 150 V C -0.644 175.361 176.094 -0.147 0.000 1.084 150 V CA -0.507 61.654 62.300 -0.232 0.000 0.963 150 V CB 1.531 33.020 31.823 -0.557 0.000 1.025 150 V HN 0.509 nan 8.190 nan 0.000 0.432 151 T N 2.967 117.443 114.554 -0.130 0.000 2.864 151 T HA 0.601 4.947 4.350 -0.007 0.000 0.310 151 T C -0.419 174.201 174.700 -0.133 0.000 1.040 151 T CA -0.272 61.766 62.100 -0.103 0.000 0.977 151 T CB 1.085 69.910 68.868 -0.072 0.000 0.976 151 T HN 0.724 nan 8.240 nan 0.000 0.459 152 V N 4.418 124.251 119.914 -0.135 0.000 2.472 152 V HA 0.788 4.904 4.120 -0.007 0.000 0.290 152 V C 0.586 176.577 176.094 -0.173 0.000 1.037 152 V CA -0.653 61.531 62.300 -0.193 0.000 0.908 152 V CB 1.554 33.270 31.823 -0.178 0.000 0.985 152 V HN 1.059 nan 8.190 nan 0.000 0.454 153 T N 0.161 114.551 114.554 -0.273 0.000 2.864 153 T HA 0.677 5.023 4.350 -0.007 0.000 0.299 153 T C -1.587 172.908 174.700 -0.342 0.000 1.166 153 T CA -0.761 61.240 62.100 -0.165 0.000 1.007 153 T CB 1.712 70.531 68.868 -0.082 0.000 1.219 153 T HN 0.461 nan 8.240 nan 0.000 0.506 154 W N 1.160 122.442 121.300 -0.029 0.000 2.538 154 W HA 0.575 5.232 4.660 -0.006 0.000 0.322 154 W C 0.069 176.580 176.519 -0.013 0.000 1.028 154 W CA -0.332 57.000 57.345 -0.022 0.000 1.228 154 W CB 1.007 30.449 29.460 -0.030 0.000 1.356 154 W HN 0.861 nan 8.180 nan 0.000 0.452 155 N N 1.802 120.606 118.700 0.174 0.000 2.754 155 N HA -0.244 4.492 4.740 -0.007 0.000 0.248 155 N C 0.374 175.922 175.510 0.064 0.000 1.093 155 N CA 1.650 54.770 53.050 0.117 0.000 0.699 155 N CB -1.637 36.933 38.487 0.139 0.000 1.016 155 N HN 0.501 nan 8.380 nan 0.000 0.552 156 S N -3.435 112.280 115.700 0.026 0.000 3.380 156 S HA -0.175 4.291 4.470 -0.007 0.000 0.300 156 S C 1.356 175.967 174.600 0.019 0.000 1.255 156 S CA 1.921 60.123 58.200 0.005 0.000 0.963 156 S CB -1.462 61.741 63.200 0.005 0.000 1.106 156 S HN 1.670 nan 8.310 nan 0.000 0.629 157 G N -0.894 107.934 108.800 0.046 0.000 2.253 157 G HA2 -0.257 3.699 3.960 -0.007 0.000 0.209 157 G HA3 -0.257 3.699 3.960 -0.007 0.000 0.209 157 G C 0.769 175.698 174.900 0.049 0.000 0.997 157 G CA 0.560 45.687 45.100 0.045 0.000 0.640 157 G HN 0.777 nan 8.290 nan 0.000 0.496 158 S N -0.218 115.514 115.700 0.054 0.000 2.419 158 S HA 0.120 4.586 4.470 -0.007 0.000 0.233 158 S C 1.034 175.662 174.600 0.048 0.000 1.016 158 S CA 0.696 58.923 58.200 0.046 0.000 0.974 158 S CB -0.033 63.197 63.200 0.049 0.000 0.786 158 S HN 0.441 nan 8.310 nan 0.000 0.492 159 L N 2.057 123.326 121.223 0.076 0.000 2.283 159 L HA 0.271 4.607 4.340 -0.007 0.000 0.281 159 L C 0.697 177.600 176.870 0.055 0.000 1.033 159 L CA -0.341 54.534 54.840 0.058 0.000 0.848 159 L CB 1.216 43.329 42.059 0.090 0.000 1.226 159 L HN 0.217 nan 8.230 nan 0.000 0.429 160 S N -0.694 115.010 115.700 0.006 0.000 2.554 160 S HA 0.055 4.521 4.470 -0.007 0.000 0.227 160 S C 0.767 175.329 174.600 -0.064 0.000 1.050 160 S CA -0.294 57.901 58.200 -0.008 0.000 0.927 160 S CB 0.568 63.764 63.200 -0.007 0.000 0.859 160 S HN 0.433 nan 8.310 nan 0.000 0.494 161 S N 1.092 116.748 115.700 -0.074 0.000 2.489 161 S HA 0.525 4.991 4.470 -0.007 0.000 0.277 161 S C 0.995 175.508 174.600 -0.146 0.000 1.230 161 S CA 0.474 58.614 58.200 -0.101 0.000 1.053 161 S CB 0.165 63.323 63.200 -0.069 0.000 0.955 161 S HN 1.537 nan 8.310 nan 0.000 0.488 162 G N 2.878 111.565 108.800 -0.187 0.000 2.132 162 G HA2 -0.176 3.780 3.960 -0.007 0.000 0.228 162 G HA3 -0.176 3.780 3.960 -0.007 0.000 0.228 162 G C -0.178 174.536 174.900 -0.310 0.000 1.000 162 G CA 0.011 44.982 45.100 -0.214 0.000 0.693 162 G HN 0.972 nan 8.290 nan 0.000 0.515 163 V N 0.437 120.129 119.914 -0.369 0.000 2.483 163 V HA 0.720 4.836 4.120 -0.007 0.000 0.295 163 V C 0.014 175.807 176.094 -0.501 0.000 1.035 163 V CA -0.659 61.424 62.300 -0.363 0.000 0.896 163 V CB 1.690 33.395 31.823 -0.198 0.000 0.986 163 V HN 0.418 nan 8.190 nan 0.000 0.447 164 H N 1.124 120.087 119.070 -0.178 0.000 2.744 164 H HA 0.565 5.117 4.556 -0.007 0.000 0.339 164 H C -0.569 174.512 175.328 -0.412 0.000 1.004 164 H CA -0.354 55.483 56.048 -0.351 0.000 1.257 164 H CB 1.818 31.311 29.762 -0.449 0.000 1.552 164 H HN 0.604 nan 8.280 nan 0.000 0.522 165 T N 4.379 118.738 114.554 -0.325 0.000 2.833 165 T HA 0.286 4.632 4.350 -0.007 0.000 0.297 165 T C -0.422 174.080 174.700 -0.330 0.000 1.015 165 T CA -0.696 61.291 62.100 -0.188 0.000 0.963 165 T CB 0.064 68.915 68.868 -0.027 0.000 0.955 165 T HN 0.220 nan 8.240 nan 0.000 0.449 166 F N 3.579 123.584 119.950 0.092 0.000 2.418 166 F HA 0.379 4.902 4.527 -0.007 0.000 0.341 166 F C -1.674 174.152 175.800 0.044 0.000 1.120 166 F CA -2.282 55.757 58.000 0.063 0.000 1.232 166 F CB -0.119 38.916 39.000 0.057 0.000 1.175 166 F HN 0.321 nan 8.300 nan 0.000 0.569 167 P HA 0.155 nan 4.420 nan 0.000 0.269 167 P C -0.911 176.449 177.300 0.100 0.000 1.209 167 P CA -0.288 62.867 63.100 0.091 0.000 0.776 167 P CB 0.495 32.239 31.700 0.074 0.000 0.876 168 A N 2.444 125.281 122.820 0.028 0.000 2.407 168 A HA 0.421 4.737 4.320 -0.007 0.000 0.248 168 A C -0.295 177.311 177.584 0.038 0.000 1.082 168 A CA -0.128 51.916 52.037 0.012 0.000 0.785 168 A CB 0.092 18.994 19.000 -0.164 0.000 1.020 168 A HN 0.374 nan 8.150 nan 0.000 0.489 169 V N 2.883 122.865 119.914 0.113 0.000 2.540 169 V HA 0.372 4.488 4.120 -0.007 0.000 0.302 169 V C -0.351 175.877 176.094 0.223 0.000 1.035 169 V CA -0.538 61.849 62.300 0.145 0.000 0.873 169 V CB 1.457 33.336 31.823 0.093 0.000 0.992 169 V HN 0.832 nan 8.190 nan 0.000 0.428 170 L N 4.201 125.554 121.223 0.217 0.000 2.292 170 L HA 0.627 4.963 4.340 -0.007 0.000 0.284 170 L C -0.270 176.599 176.870 -0.003 0.000 1.065 170 L CA 0.723 55.586 54.840 0.039 0.000 0.806 170 L CB 1.124 43.122 42.059 -0.102 0.000 1.175 170 L HN 0.834 nan 8.230 nan 0.000 0.431 171 Q N 2.741 122.517 119.800 -0.039 0.000 2.327 171 Q HA 0.319 4.655 4.340 -0.007 0.000 0.265 171 Q C -0.526 175.454 176.000 -0.034 0.000 0.993 171 Q CA -0.422 55.370 55.803 -0.019 0.000 0.885 171 Q CB 1.812 30.554 28.738 0.007 0.000 1.379 171 Q HN 0.710 nan 8.270 nan 0.000 0.408 172 S N 3.221 118.903 115.700 -0.030 0.000 3.783 172 S HA -0.182 4.284 4.470 -0.007 0.000 0.360 172 S C -0.221 174.344 174.600 -0.059 0.000 1.006 172 S CA 1.185 59.365 58.200 -0.034 0.000 1.115 172 S CB -1.213 61.974 63.200 -0.020 0.000 0.893 172 S HN 1.045 nan 8.310 nan 0.000 0.475 173 D N -1.425 118.932 120.400 -0.072 0.000 3.028 173 D HA -0.214 4.421 4.640 -0.007 0.000 0.211 173 D C -0.042 176.199 176.300 -0.099 0.000 1.136 173 D CA 1.899 55.841 54.000 -0.098 0.000 0.987 173 D CB -0.588 40.131 40.800 -0.134 0.000 1.128 173 D HN 0.664 nan 8.370 nan 0.000 0.406 174 L N -0.192 120.967 121.223 -0.107 0.000 2.354 174 L HA 0.502 4.838 4.340 -0.007 0.000 0.269 174 L C -0.117 176.629 176.870 -0.206 0.000 1.005 174 L CA -1.109 53.667 54.840 -0.107 0.000 0.819 174 L CB 1.168 43.208 42.059 -0.032 0.000 1.311 174 L HN -0.169 nan 8.230 nan 0.000 0.423 175 Y N 0.493 120.620 120.300 -0.289 0.000 2.307 175 Y HA 0.451 4.998 4.550 -0.006 0.000 0.324 175 Y C 0.378 176.033 175.900 -0.409 0.000 1.238 175 Y CA -0.498 57.275 58.100 -0.546 0.000 1.280 175 Y CB 1.671 39.374 38.460 -1.262 0.000 1.248 175 Y HN 0.357 nan 8.280 nan 0.000 0.508 176 T N 4.055 118.629 114.554 0.034 0.000 2.991 176 T HA 0.553 4.899 4.350 -0.007 0.000 0.303 176 T C -1.387 173.434 174.700 0.202 0.000 1.015 176 T CA -0.649 61.543 62.100 0.152 0.000 1.007 176 T CB 1.052 69.987 68.868 0.112 0.000 1.034 176 T HN 0.580 nan 8.240 nan 0.000 0.446 177 L N 2.497 123.884 121.223 0.273 0.000 2.327 177 L HA 0.958 5.294 4.340 -0.007 0.000 0.258 177 L C -0.996 175.990 176.870 0.194 0.000 1.024 177 L CA -0.496 54.480 54.840 0.225 0.000 0.825 177 L CB 2.129 44.325 42.059 0.229 0.000 1.386 177 L HN 0.818 nan 8.230 nan 0.000 0.417 178 S N 0.704 116.546 115.700 0.238 0.000 2.570 178 S HA 0.771 5.237 4.470 -0.007 0.000 0.270 178 S C -1.128 173.715 174.600 0.404 0.000 1.149 178 S CA -0.567 57.791 58.200 0.264 0.000 0.837 178 S CB 1.665 64.985 63.200 0.199 0.000 1.124 178 S HN 0.819 nan 8.310 nan 0.000 0.465 179 S N 0.650 116.589 115.700 0.398 0.000 2.536 179 S HA 0.800 5.266 4.470 -0.007 0.000 0.271 179 S C -0.870 174.034 174.600 0.508 0.000 1.134 179 S CA -0.107 58.364 58.200 0.452 0.000 0.897 179 S CB 1.356 64.805 63.200 0.417 0.000 1.094 179 S HN 1.736 nan 8.310 nan 0.000 0.473 180 S N 2.373 118.291 115.700 0.363 0.000 2.638 180 S HA 0.909 5.375 4.470 -0.007 0.000 0.302 180 S C -0.953 173.491 174.600 -0.260 0.000 1.096 180 S CA -0.722 57.551 58.200 0.123 0.000 0.953 180 S CB 1.561 64.883 63.200 0.203 0.000 1.107 180 S HN 1.390 nan 8.310 nan 0.000 0.503 181 V N 0.729 120.313 119.914 -0.550 0.000 2.932 181 V HA 0.718 4.834 4.120 -0.007 0.000 0.307 181 V C -1.305 174.524 176.094 -0.442 0.000 1.147 181 V CA -0.110 61.764 62.300 -0.710 0.000 0.951 181 V CB 2.277 33.237 31.823 -1.439 0.000 1.031 181 V HN 1.137 nan 8.190 nan 0.000 0.426 182 T N 5.587 119.961 114.554 -0.300 0.000 2.809 182 T HA 0.697 5.043 4.350 -0.007 0.000 0.284 182 T C -0.584 174.015 174.700 -0.169 0.000 0.992 182 T CA -0.190 61.791 62.100 -0.197 0.000 0.957 182 T CB 1.274 70.080 68.868 -0.103 0.000 0.942 182 T HN 1.156 nan 8.240 nan 0.000 0.439 183 V N 2.136 121.964 119.914 -0.144 0.000 3.126 183 V HA 0.845 4.961 4.120 -0.007 0.000 0.314 183 V C -3.075 173.005 176.094 -0.023 0.000 1.138 183 V CA -3.374 58.879 62.300 -0.078 0.000 1.034 183 V CB 1.706 33.491 31.823 -0.063 0.000 1.075 183 V HN 0.467 nan 8.190 nan 0.000 0.442 184 P HA 0.239 nan 4.420 nan 0.000 0.271 184 P C 0.729 178.071 177.300 0.070 0.000 1.216 184 P CA 0.119 63.236 63.100 0.029 0.000 0.776 184 P CB 0.951 32.667 31.700 0.026 0.000 0.881 185 S N 0.047 115.791 115.700 0.073 0.000 2.595 185 S HA -0.083 4.383 4.470 -0.007 0.000 0.235 185 S C 1.067 175.728 174.600 0.100 0.000 0.974 185 S CA 0.709 58.977 58.200 0.114 0.000 0.942 185 S CB -0.970 62.284 63.200 0.091 0.000 0.766 185 S HN 0.454 nan 8.310 nan 0.000 0.536 186 S N 0.478 116.222 115.700 0.073 0.000 2.552 186 S HA 0.299 4.765 4.470 -0.007 0.000 0.246 186 S C 0.810 175.445 174.600 0.059 0.000 1.019 186 S CA 0.053 58.284 58.200 0.052 0.000 1.045 186 S CB -0.255 62.965 63.200 0.034 0.000 0.784 186 S HN 0.650 nan 8.310 nan 0.000 0.453 187 T N -4.714 109.899 114.554 0.098 0.000 3.191 187 T HA 0.271 4.617 4.350 -0.007 0.000 0.285 187 T C -0.600 174.212 174.700 0.185 0.000 0.887 187 T CA -0.420 61.745 62.100 0.109 0.000 0.881 187 T CB -0.370 68.558 68.868 0.100 0.000 1.217 187 T HN 0.459 nan 8.240 nan 0.000 0.591 188 W N 2.987 124.290 121.300 0.006 0.000 2.998 188 W HA 0.625 5.281 4.660 -0.007 0.000 0.335 188 W C -2.447 174.079 176.519 0.012 0.000 1.110 188 W CA -2.089 55.263 57.345 0.012 0.000 1.230 188 W CB 2.208 31.674 29.460 0.010 0.000 1.405 188 W HN -0.221 nan 8.180 nan 0.000 0.493 189 P HA -0.056 nan 4.420 nan 0.000 0.245 189 P C 1.407 178.442 177.300 -0.442 0.000 1.212 189 P CA 0.871 63.232 63.100 -1.231 0.000 0.774 189 P CB 0.556 31.472 31.700 -1.306 0.000 0.999 190 S N 0.588 116.154 115.700 -0.224 0.000 2.378 190 S HA -0.189 4.277 4.470 -0.007 0.000 0.229 190 S C 0.812 175.384 174.600 -0.046 0.000 1.052 190 S CA 1.320 59.461 58.200 -0.099 0.000 1.084 190 S CB -0.405 62.771 63.200 -0.039 0.000 0.950 190 S HN 0.349 nan 8.310 nan 0.000 0.440 191 E N 0.605 120.813 120.200 0.014 0.000 2.202 191 E HA 0.369 4.715 4.350 -0.007 0.000 0.272 191 E C -0.676 176.000 176.600 0.127 0.000 0.951 191 E CA -0.486 55.953 56.400 0.064 0.000 0.813 191 E CB 1.577 31.329 29.700 0.086 0.000 1.151 191 E HN 0.146 nan 8.360 nan 0.000 0.398 192 T N 1.389 116.014 114.554 0.119 0.000 2.907 192 T HA 0.258 4.604 4.350 -0.007 0.000 0.298 192 T C -0.355 174.481 174.700 0.227 0.000 1.017 192 T CA -0.301 61.901 62.100 0.171 0.000 1.118 192 T CB 0.628 69.564 68.868 0.114 0.000 0.948 192 T HN 0.085 nan 8.240 nan 0.000 0.531 193 V N 2.542 122.636 119.914 0.300 0.000 2.638 193 V HA 0.736 4.852 4.120 -0.007 0.000 0.306 193 V C -0.013 176.248 176.094 0.279 0.000 1.052 193 V CA -0.669 61.803 62.300 0.286 0.000 0.885 193 V CB 2.190 34.169 31.823 0.258 0.000 0.999 193 V HN 1.021 nan 8.190 nan 0.000 0.424 194 T N 3.501 118.205 114.554 0.250 0.000 2.923 194 T HA 0.486 4.832 4.350 -0.007 0.000 0.311 194 T C -0.684 173.980 174.700 -0.060 0.000 1.183 194 T CA -0.429 61.743 62.100 0.121 0.000 1.020 194 T CB 1.239 70.145 68.868 0.063 0.000 1.165 194 T HN 1.134 nan 8.240 nan 0.000 0.482 195 c N 3.828 122.211 118.600 -0.361 0.000 2.341 195 c HA 0.849 5.415 4.570 -0.007 0.000 0.338 195 c C -0.217 173.607 174.090 -0.443 0.000 1.257 195 c CA -0.857 54.979 56.329 -0.821 0.000 1.883 195 c CB -0.847 40.786 42.510 -1.461 0.000 2.334 195 c HN 0.919 nan 8.230 nan 0.000 0.524 196 N N 2.122 120.584 118.700 -0.397 0.000 2.424 196 N HA 0.589 5.325 4.740 -0.007 0.000 0.271 196 N C -1.067 174.293 175.510 -0.249 0.000 0.985 196 N CA -0.490 52.416 53.050 -0.240 0.000 0.921 196 N CB 1.827 40.218 38.487 -0.160 0.000 1.149 196 N HN 0.644 nan 8.380 nan 0.000 0.492 197 V N 1.119 120.909 119.914 -0.207 0.000 2.384 197 V HA 0.784 4.900 4.120 -0.007 0.000 0.287 197 V C -0.277 175.734 176.094 -0.139 0.000 1.020 197 V CA -0.833 61.349 62.300 -0.197 0.000 0.850 197 V CB 1.179 32.872 31.823 -0.216 0.000 0.987 197 V HN 0.801 nan 8.190 nan 0.000 0.436 198 A N 3.479 126.225 122.820 -0.122 0.000 2.319 198 A HA 0.616 4.932 4.320 -0.007 0.000 0.310 198 A C -0.607 176.961 177.584 -0.028 0.000 1.152 198 A CA -0.478 51.518 52.037 -0.068 0.000 0.783 198 A CB 0.473 19.437 19.000 -0.061 0.000 1.184 198 A HN 1.000 nan 8.150 nan 0.000 0.474 199 H N 4.822 123.815 119.070 -0.128 0.000 2.725 199 H HA 0.294 4.846 4.556 -0.007 0.000 0.283 199 H C -2.186 173.110 175.328 -0.054 0.000 1.110 199 H CA -2.190 53.787 56.048 -0.118 0.000 1.289 199 H CB 1.472 31.159 29.762 -0.125 0.000 1.400 199 H HN 0.389 nan 8.280 nan 0.000 0.493 200 P HA -0.177 nan 4.420 nan 0.000 0.216 200 P C 1.436 178.608 177.300 -0.213 0.000 1.153 200 P CA 1.808 64.840 63.100 -0.114 0.000 0.858 200 P CB 0.195 31.862 31.700 -0.056 0.000 0.789 201 A N -0.899 121.702 122.820 -0.365 0.000 1.986 201 A HA -0.201 4.115 4.320 -0.007 0.000 0.220 201 A C 2.205 179.607 177.584 -0.303 0.000 1.171 201 A CA 2.324 54.163 52.037 -0.330 0.000 0.640 201 A CB -1.347 17.459 19.000 -0.323 0.000 0.811 201 A HN 0.185 nan 8.150 nan 0.000 0.451 202 S N -1.918 113.524 115.700 -0.431 0.000 2.524 202 S HA 0.231 4.697 4.470 -0.007 0.000 0.215 202 S C 0.905 175.446 174.600 -0.098 0.000 0.986 202 S CA 0.779 58.877 58.200 -0.169 0.000 0.911 202 S CB 0.296 63.465 63.200 -0.051 0.000 0.805 202 S HN 0.791 nan 8.310 nan 0.000 0.501 203 S N 1.792 117.418 115.700 -0.122 0.000 3.380 203 S HA -0.170 4.296 4.470 -0.007 0.000 0.300 203 S C 0.312 174.888 174.600 -0.040 0.000 1.255 203 S CA 1.000 59.160 58.200 -0.067 0.000 0.963 203 S CB -1.974 61.199 63.200 -0.046 0.000 1.106 203 S HN 0.829 nan 8.310 nan 0.000 0.629 204 T N 0.219 114.755 114.554 -0.030 0.000 2.837 204 T HA 0.655 5.001 4.350 -0.007 0.000 0.285 204 T C -0.674 174.021 174.700 -0.009 0.000 0.984 204 T CA -0.659 61.439 62.100 -0.005 0.000 1.049 204 T CB 1.772 70.655 68.868 0.026 0.000 0.947 204 T HN 0.237 nan 8.240 nan 0.000 0.472 205 K N 2.642 123.029 120.400 -0.023 0.000 2.378 205 K HA 0.656 4.972 4.320 -0.007 0.000 0.252 205 K C -1.835 174.738 176.600 -0.045 0.000 0.931 205 K CA -0.872 55.392 56.287 -0.038 0.000 0.794 205 K CB 2.258 34.736 32.500 -0.037 0.000 1.181 205 K HN 0.622 nan 8.250 nan 0.000 0.425 206 V N 2.803 122.677 119.914 -0.067 0.000 2.888 206 V HA 0.354 4.470 4.120 -0.007 0.000 0.309 206 V C -1.280 174.762 176.094 -0.088 0.000 1.114 206 V CA -0.981 61.277 62.300 -0.070 0.000 0.940 206 V CB 2.376 34.152 31.823 -0.079 0.000 1.021 206 V HN 0.724 nan 8.190 nan 0.000 0.426 207 D N 2.939 123.298 120.400 -0.067 0.000 2.391 207 D HA 0.538 5.174 4.640 -0.007 0.000 0.245 207 D C -0.643 175.625 176.300 -0.053 0.000 1.069 207 D CA -0.483 53.474 54.000 -0.071 0.000 0.831 207 D CB 2.515 43.288 40.800 -0.045 0.000 1.204 207 D HN 0.417 nan 8.370 nan 0.000 0.503 208 K N 1.438 121.797 120.400 -0.068 0.000 2.463 208 K HA 0.265 4.581 4.320 -0.007 0.000 0.255 208 K C -0.672 175.935 176.600 0.012 0.000 0.942 208 K CA -0.786 55.487 56.287 -0.023 0.000 0.814 208 K CB 1.702 34.183 32.500 -0.032 0.000 1.122 208 K HN 0.122 nan 8.250 nan 0.000 0.425 209 K N 5.096 125.532 120.400 0.059 0.000 2.205 209 K HA 0.254 4.570 4.320 -0.007 0.000 0.279 209 K C -0.450 176.248 176.600 0.164 0.000 1.027 209 K CA -0.605 55.750 56.287 0.112 0.000 0.932 209 K CB 0.601 33.164 32.500 0.104 0.000 1.032 209 K HN 0.516 nan 8.250 nan 0.000 0.466 210 I N 5.758 126.472 120.570 0.240 0.000 2.281 210 I HA 0.123 4.289 4.170 -0.007 0.000 0.293 210 I C -0.305 176.082 176.117 0.451 0.000 1.085 210 I CA -0.472 61.002 61.300 0.289 0.000 1.257 210 I CB 0.588 38.724 38.000 0.227 0.000 1.430 210 I HN 0.312 nan 8.210 nan 0.000 0.489 211 V N 8.978 129.097 119.914 0.341 0.000 2.472 211 V HA 0.383 4.499 4.120 -0.007 0.000 0.290 211 V C -1.805 174.498 176.094 0.348 0.000 1.037 211 V CA -1.563 60.917 62.300 0.300 0.000 0.908 211 V CB 1.577 33.492 31.823 0.153 0.000 0.985 211 V HN 0.574 nan 8.190 nan 0.000 0.454 212 P HA 0.144 nan 4.420 nan 0.000 0.266 212 P C -0.688 176.706 177.300 0.156 0.000 1.195 212 P CA -0.221 63.042 63.100 0.272 0.000 0.768 212 P CB 0.584 32.256 31.700 -0.047 0.000 0.838 213 R N 2.557 123.153 120.500 0.160 0.000 2.298 213 R HA 0.092 4.428 4.340 -0.007 0.000 0.310 213 R C 1.075 177.415 176.300 0.067 0.000 1.068 213 R CA -0.328 55.830 56.100 0.097 0.000 0.957 213 R CB 0.479 30.832 30.300 0.088 0.000 1.003 213 R HN 0.553 nan 8.270 nan 0.000 0.454 214 D N 2.110 122.535 120.400 0.043 0.000 2.348 214 D HA -0.062 4.574 4.640 -0.007 0.000 0.211 214 D C 1.191 177.505 176.300 0.023 0.000 0.998 214 D CA 0.015 54.030 54.000 0.025 0.000 0.873 214 D CB -0.335 40.473 40.800 0.013 0.000 0.925 214 D HN 0.559 nan 8.370 nan 0.000 0.524 215 C N 0.000 119.316 119.300 0.027 0.000 2.653 215 C HA 0.000 4.456 4.460 -0.007 0.000 0.325 215 C CA 0.000 59.031 59.018 0.021 0.000 1.963 215 C CB 0.000 nan 27.740 nan 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568