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 2x3c_1_A DATA FIRST_RESID 23 DATA SEQUENCE GLDAQLTLVD GSTDDVRVNL TLTNTGDKPI RLLKWQLPGS DDAPLFLVER DATA SEQUENCE DGQPVSYEGA LIKRAAPTDK DFQLLKAGQS LTVQAEVSGL YDMSAQGQYS DATA SEQUENCE IRYQXXXXXX XXXXXXXXXX ESNAITLWVE GVNXXXXXXX XXXXXXXXXA DATA SEQUENCE GSVSFSGRcT NTQKSDLLTA LDAASGISNN ASSYLAVDXX XGQRYRSWFG DATA SEQUENCE AYSSARWDQA ETNFSKIKDA IDNKPLTFDc ScKQSYFAYV YPDQPYKVYL DATA SEQUENCE cKSFWTAPVT GSDSRAGTIV HQLSHFNVVA GTDDLGYGQA NARNLAKTDP DATA SEQUENCE VKALNNADNH EYFAENTPS 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 23 G HA2 0.000 nan 3.960 nan 0.000 0.244 23 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 23 G C 0.000 174.898 174.900 -0.004 0.000 0.946 23 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 24 L N 0.536 121.759 121.223 -0.000 0.000 2.476 24 L HA 0.746 5.087 4.340 0.001 0.000 0.269 24 L C -1.738 175.137 176.870 0.008 0.000 0.965 24 L CA -0.592 54.249 54.840 0.002 0.000 0.845 24 L CB 2.101 44.163 42.059 0.004 0.000 1.259 24 L HN 0.434 nan 8.230 nan 0.000 0.403 25 D N 3.814 124.216 120.400 0.003 0.000 2.198 25 D HA 0.789 5.430 4.640 0.001 0.000 0.247 25 D C -0.809 175.492 176.300 0.003 0.000 1.010 25 D CA 0.033 54.037 54.000 0.007 0.000 0.880 25 D CB 2.216 43.017 40.800 0.002 0.000 1.209 25 D HN 0.709 nan 8.370 nan 0.000 0.451 26 A N 1.801 124.632 122.820 0.017 0.000 2.335 26 A HA 0.501 4.822 4.320 0.001 0.000 0.304 26 A C -0.781 176.808 177.584 0.009 0.000 1.118 26 A CA -0.685 51.352 52.037 0.000 0.000 0.757 26 A CB 1.317 20.363 19.000 0.075 0.000 1.188 26 A HN 0.308 nan 8.150 nan 0.000 0.460 27 Q N 1.811 121.601 119.800 -0.017 0.000 2.333 27 Q HA 0.654 4.994 4.340 0.001 0.000 0.265 27 Q C -1.764 174.235 176.000 -0.002 0.000 0.989 27 Q CA -0.350 55.453 55.803 -0.000 0.000 0.842 27 Q CB 1.466 30.200 28.738 -0.006 0.000 1.262 27 Q HN 0.714 nan 8.270 nan 0.000 0.451 28 L N 3.791 125.031 121.223 0.028 0.000 2.322 28 L HA 0.773 5.113 4.340 0.001 0.000 0.281 28 L C -0.925 175.961 176.870 0.026 0.000 1.014 28 L CA 0.089 54.954 54.840 0.041 0.000 0.815 28 L CB 1.940 44.058 42.059 0.099 0.000 1.247 28 L HN 0.840 nan 8.230 nan 0.000 0.421 29 T N 2.558 117.120 114.554 0.013 0.000 2.861 29 T HA 0.544 4.894 4.350 0.001 0.000 0.287 29 T C -0.579 174.117 174.700 -0.006 0.000 1.003 29 T CA -0.800 61.303 62.100 0.004 0.000 0.977 29 T CB 1.330 70.198 68.868 -0.000 0.000 0.996 29 T HN 0.541 nan 8.240 nan 0.000 0.448 30 L N 3.571 124.788 121.223 -0.009 0.000 2.426 30 L HA 0.528 4.869 4.340 0.001 0.000 0.271 30 L C -0.348 176.509 176.870 -0.022 0.000 1.169 30 L CA -0.178 54.649 54.840 -0.023 0.000 0.836 30 L CB 0.737 42.787 42.059 -0.016 0.000 1.112 30 L HN 0.663 nan 8.230 nan 0.000 0.465 31 V N 4.619 124.515 119.914 -0.031 0.000 2.461 31 V HA 0.183 4.303 4.120 0.001 0.000 0.275 31 V C 0.103 176.182 176.094 -0.025 0.000 1.047 31 V CA -0.714 61.570 62.300 -0.026 0.000 0.955 31 V CB 1.014 32.819 31.823 -0.030 0.000 0.988 31 V HN 0.793 nan 8.190 nan 0.000 0.471 32 D N 3.124 123.513 120.400 -0.018 0.000 2.399 32 D HA 0.534 5.174 4.640 0.001 0.000 0.241 32 D C 0.318 176.606 176.300 -0.020 0.000 1.133 32 D CA 1.128 55.119 54.000 -0.015 0.000 0.890 32 D CB 1.335 42.129 40.800 -0.010 0.000 1.201 32 D HN 0.843 nan 8.370 nan 0.000 0.432 33 G N -0.484 108.304 108.800 -0.020 0.000 2.506 33 G HA2 0.346 4.306 3.960 0.001 0.000 0.292 33 G HA3 0.346 4.306 3.960 0.001 0.000 0.292 33 G C -0.069 174.819 174.900 -0.020 0.000 1.425 33 G CA -0.011 45.074 45.100 -0.024 0.000 0.788 33 G HN 0.423 nan 8.290 nan 0.000 0.490 34 S N -1.638 114.049 115.700 -0.022 0.000 2.540 34 S HA 0.260 4.730 4.470 0.001 0.000 0.218 34 S C 1.255 175.843 174.600 -0.021 0.000 0.977 34 S CA 1.058 59.248 58.200 -0.017 0.000 0.918 34 S CB -0.162 63.029 63.200 -0.015 0.000 0.806 34 S HN 1.383 nan 8.310 nan 0.000 0.496 35 T N -0.467 114.067 114.554 -0.034 0.000 2.852 35 T HA 0.397 4.748 4.350 0.001 0.000 0.281 35 T C 0.103 174.775 174.700 -0.045 0.000 0.993 35 T CA -0.386 61.688 62.100 -0.043 0.000 0.933 35 T CB 0.486 69.316 68.868 -0.064 0.000 1.187 35 T HN -0.081 nan 8.240 nan 0.000 0.559 36 D N 0.492 120.857 120.400 -0.057 0.000 2.349 36 D HA 0.156 4.797 4.640 0.001 0.000 0.224 36 D C -0.092 176.147 176.300 -0.101 0.000 1.029 36 D CA 0.120 54.078 54.000 -0.071 0.000 0.879 36 D CB -0.177 40.580 40.800 -0.072 0.000 0.906 36 D HN 0.479 nan 8.370 nan 0.000 0.528 37 D N -0.267 120.073 120.400 -0.101 0.000 2.371 37 D HA 0.113 4.754 4.640 0.001 0.000 0.242 37 D C 0.217 176.449 176.300 -0.112 0.000 1.218 37 D CA -0.108 53.823 54.000 -0.115 0.000 0.945 37 D CB 1.517 42.252 40.800 -0.109 0.000 1.137 37 D HN -0.241 nan 8.370 nan 0.000 0.464 38 V N 1.962 121.801 119.914 -0.125 0.000 2.320 38 V HA 0.275 4.396 4.120 0.001 0.000 0.268 38 V C 0.128 176.145 176.094 -0.129 0.000 1.021 38 V CA -0.578 61.641 62.300 -0.135 0.000 0.813 38 V CB 0.411 32.125 31.823 -0.182 0.000 1.054 38 V HN 0.275 nan 8.190 nan 0.000 0.444 39 R N 2.484 122.924 120.500 -0.101 0.000 2.474 39 R HA 0.834 5.174 4.340 0.001 0.000 0.295 39 R C -0.690 175.559 176.300 -0.084 0.000 0.980 39 R CA -0.568 55.480 56.100 -0.086 0.000 0.934 39 R CB 2.397 32.661 30.300 -0.060 0.000 1.101 39 R HN 0.567 nan 8.270 nan 0.000 0.469 40 V N -0.399 119.466 119.914 -0.082 0.000 2.876 40 V HA 0.539 4.659 4.120 0.001 0.000 0.312 40 V C -0.872 175.213 176.094 -0.015 0.000 1.085 40 V CA -1.220 61.043 62.300 -0.060 0.000 0.945 40 V CB 2.352 34.114 31.823 -0.103 0.000 1.017 40 V HN 0.599 nan 8.190 nan 0.000 0.428 41 N N 2.691 121.387 118.700 -0.006 0.000 2.425 41 N HA 0.629 5.369 4.740 0.001 0.000 0.268 41 N C -1.110 174.400 175.510 -0.000 0.000 0.991 41 N CA -0.176 52.873 53.050 -0.002 0.000 0.931 41 N CB 1.772 40.253 38.487 -0.010 0.000 1.130 41 N HN 0.869 nan 8.380 nan 0.000 0.493 42 L N 2.285 123.499 121.223 -0.015 0.000 2.305 42 L HA 0.487 4.828 4.340 0.001 0.000 0.284 42 L C -0.483 176.326 176.870 -0.101 0.000 1.013 42 L CA -0.160 54.635 54.840 -0.074 0.000 0.819 42 L CB 1.215 43.179 42.059 -0.158 0.000 1.227 42 L HN 0.379 nan 8.230 nan 0.000 0.417 43 T N 6.562 121.062 114.554 -0.090 0.000 2.756 43 T HA 0.512 4.862 4.350 0.001 0.000 0.290 43 T C -0.158 174.486 174.700 -0.094 0.000 0.985 43 T CA -0.264 61.791 62.100 -0.076 0.000 0.955 43 T CB 0.465 69.307 68.868 -0.043 0.000 0.930 43 T HN 0.410 nan 8.240 nan 0.000 0.451 44 L N 3.474 124.636 121.223 -0.100 0.000 2.295 44 L HA 0.538 4.879 4.340 0.001 0.000 0.285 44 L C 0.276 177.119 176.870 -0.046 0.000 1.035 44 L CA -0.595 54.194 54.840 -0.084 0.000 0.806 44 L CB 1.329 43.328 42.059 -0.101 0.000 1.214 44 L HN 0.573 nan 8.230 nan 0.000 0.426 45 T N 1.508 116.044 114.554 -0.030 0.000 2.841 45 T HA 0.202 4.552 4.350 0.001 0.000 0.285 45 T C -0.317 174.375 174.700 -0.014 0.000 0.991 45 T CA -0.613 61.475 62.100 -0.020 0.000 0.966 45 T CB 1.409 70.268 68.868 -0.016 0.000 0.962 45 T HN 0.384 nan 8.240 nan 0.000 0.438 46 N N 2.146 120.839 118.700 -0.012 0.000 2.402 46 N HA 0.092 4.833 4.740 0.001 0.000 0.252 46 N C 1.269 176.774 175.510 -0.009 0.000 1.118 46 N CA -0.226 52.818 53.050 -0.010 0.000 0.945 46 N CB 0.907 39.388 38.487 -0.010 0.000 1.147 46 N HN 0.705 nan 8.380 nan 0.000 0.495 47 T N -0.190 114.359 114.554 -0.008 0.000 3.129 47 T HA 0.236 4.586 4.350 0.001 0.000 0.251 47 T C 1.010 175.706 174.700 -0.007 0.000 1.117 47 T CA -0.078 62.018 62.100 -0.007 0.000 1.034 47 T CB -0.139 68.726 68.868 -0.005 0.000 0.968 47 T HN 0.316 nan 8.240 nan 0.000 0.526 48 G N 0.428 109.223 108.800 -0.008 0.000 2.525 48 G HA2 0.398 4.359 3.960 0.001 0.000 0.287 48 G HA3 0.398 4.359 3.960 0.001 0.000 0.287 48 G C -0.091 174.803 174.900 -0.010 0.000 1.350 48 G CA -0.449 44.646 45.100 -0.009 0.000 1.039 48 G HN 0.195 nan 8.290 nan 0.000 0.513 49 D N -0.866 119.527 120.400 -0.011 0.000 2.379 49 D HA 0.135 4.775 4.640 0.001 0.000 0.208 49 D C 0.393 176.685 176.300 -0.013 0.000 1.065 49 D CA 0.555 54.548 54.000 -0.011 0.000 0.848 49 D CB 0.656 41.450 40.800 -0.010 0.000 0.949 49 D HN 0.040 nan 8.370 nan 0.000 0.509 50 K N 1.165 121.556 120.400 -0.015 0.000 2.318 50 K HA 0.484 4.805 4.320 0.001 0.000 0.249 50 K C -2.642 173.946 176.600 -0.021 0.000 0.942 50 K CA -2.147 54.128 56.287 -0.019 0.000 0.808 50 K CB 1.623 34.110 32.500 -0.022 0.000 1.189 50 K HN -0.205 nan 8.250 nan 0.000 0.428 51 P HA 0.191 nan 4.420 nan 0.000 0.269 51 P C -0.205 177.075 177.300 -0.034 0.000 1.215 51 P CA -0.263 62.822 63.100 -0.025 0.000 0.780 51 P CB 0.403 32.087 31.700 -0.026 0.000 0.898 52 I N -1.380 119.173 120.570 -0.029 0.000 2.846 52 I HA 0.636 4.806 4.170 0.001 0.000 0.307 52 I C -0.610 175.487 176.117 -0.033 0.000 1.053 52 I CA -1.467 59.811 61.300 -0.036 0.000 1.050 52 I CB 2.607 40.593 38.000 -0.023 0.000 1.239 52 I HN 0.113 nan 8.210 nan 0.000 0.439 53 R N 3.758 124.224 120.500 -0.056 0.000 2.387 53 R HA 0.674 5.015 4.340 0.001 0.000 0.314 53 R C -1.309 175.077 176.300 0.143 0.000 0.958 53 R CA -0.732 55.351 56.100 -0.029 0.000 0.846 53 R CB 2.021 32.112 30.300 -0.347 0.000 1.147 53 R HN 0.597 nan 8.270 nan 0.000 0.447 54 L N 4.563 125.914 121.223 0.212 0.000 2.307 54 L HA 0.410 4.751 4.340 0.001 0.000 0.284 54 L C -0.003 176.961 176.870 0.156 0.000 1.023 54 L CA -0.858 54.075 54.840 0.155 0.000 0.810 54 L CB 1.596 43.684 42.059 0.048 0.000 1.231 54 L HN 0.440 nan 8.230 nan 0.000 0.423 55 L N 3.967 125.174 121.223 -0.026 0.000 2.534 55 L HA 0.012 4.352 4.340 0.001 0.000 0.271 55 L C 1.399 178.113 176.870 -0.260 0.000 1.178 55 L CA 0.173 54.811 54.840 -0.336 0.000 0.907 55 L CB 0.529 42.255 42.059 -0.555 0.000 1.164 55 L HN 0.672 nan 8.230 nan 0.000 0.482 56 K N 4.310 124.611 120.400 -0.165 0.000 2.152 56 K HA -0.172 4.148 4.320 0.001 0.000 0.206 56 K C 1.637 178.243 176.600 0.010 0.000 1.048 56 K CA 1.644 57.903 56.287 -0.046 0.000 0.933 56 K CB -0.053 32.449 32.500 0.003 0.000 0.721 56 K HN 0.814 nan 8.250 nan 0.000 0.447 57 W N 1.018 122.277 121.300 -0.067 0.000 3.077 57 W HA 0.000 4.660 4.660 0.000 0.000 0.245 57 W C 0.311 176.817 176.519 -0.022 0.000 1.316 57 W CA 0.071 57.393 57.345 -0.039 0.000 1.537 57 W CB -0.160 29.268 29.460 -0.053 0.000 1.131 57 W HN 0.057 nan 8.180 nan 0.000 0.695 58 Q N 0.786 120.290 119.800 -0.494 0.000 2.280 58 Q HA 0.092 4.432 4.340 0.001 0.000 0.201 58 Q C -0.331 175.623 176.000 -0.077 0.000 0.890 58 Q CA 0.005 55.545 55.803 -0.438 0.000 0.947 58 Q CB 0.339 28.702 28.738 -0.625 0.000 1.081 58 Q HN 0.021 nan 8.270 nan 0.000 0.502 59 L N 1.003 122.207 121.223 -0.031 0.000 2.329 59 L HA 0.446 4.786 4.340 0.001 0.000 0.279 59 L C -2.207 174.700 176.870 0.062 0.000 1.014 59 L CA -2.583 52.257 54.840 -0.000 0.000 0.814 59 L CB 0.813 42.862 42.059 -0.017 0.000 1.257 59 L HN -0.183 nan 8.230 nan 0.000 0.424 60 P HA 0.359 nan 4.420 nan 0.000 0.266 60 P C -0.057 177.316 177.300 0.122 0.000 1.186 60 P CA 0.259 63.454 63.100 0.160 0.000 0.767 60 P CB 0.645 32.468 31.700 0.205 0.000 0.820 61 G N -0.098 108.784 108.800 0.137 0.000 2.340 61 G HA2 0.269 4.229 3.960 0.001 0.000 0.299 61 G HA3 0.269 4.229 3.960 0.001 0.000 0.299 61 G C 0.644 175.606 174.900 0.102 0.000 1.291 61 G CA 0.077 45.239 45.100 0.104 0.000 0.841 61 G HN 0.322 nan 8.290 nan 0.000 0.500 62 S N -0.875 114.874 115.700 0.081 0.000 2.447 62 S HA 0.057 4.527 4.470 0.001 0.000 0.233 62 S C 0.303 174.952 174.600 0.082 0.000 1.006 62 S CA 1.100 59.343 58.200 0.072 0.000 0.957 62 S CB 0.007 63.240 63.200 0.055 0.000 0.773 62 S HN 0.412 nan 8.310 nan 0.000 0.507 63 D N 3.029 123.486 120.400 0.095 0.000 2.295 63 D HA 0.304 4.944 4.640 0.001 0.000 0.248 63 D C -0.835 175.549 176.300 0.139 0.000 1.154 63 D CA -0.244 53.816 54.000 0.100 0.000 0.857 63 D CB 0.952 41.806 40.800 0.089 0.000 1.117 63 D HN 0.173 nan 8.370 nan 0.000 0.468 64 D N 1.058 121.541 120.400 0.139 0.000 2.525 64 D HA 0.291 4.931 4.640 0.001 0.000 0.235 64 D C -0.112 176.334 176.300 0.243 0.000 1.137 64 D CA 0.584 54.707 54.000 0.205 0.000 0.868 64 D CB 0.614 41.526 40.800 0.187 0.000 1.180 64 D HN 0.342 nan 8.370 nan 0.000 0.465 65 A N 2.998 125.991 122.820 0.288 0.000 2.574 65 A HA 0.571 4.891 4.320 0.001 0.000 0.297 65 A C -2.755 174.812 177.584 -0.028 0.000 1.062 65 A CA -1.334 50.814 52.037 0.186 0.000 0.686 65 A CB 2.030 21.216 19.000 0.310 0.000 1.285 65 A HN 0.360 nan 8.150 nan 0.000 0.403 66 P HA 0.284 nan 4.420 nan 0.000 0.247 66 P C -0.104 177.105 177.300 -0.152 0.000 1.756 66 P CA 0.161 62.845 63.100 -0.693 0.000 1.117 66 P CB 0.040 31.106 31.700 -1.056 0.000 1.869 67 L N 1.147 122.366 121.223 -0.008 0.000 2.616 67 L HA 0.289 4.629 4.340 0.001 0.000 0.229 67 L C 0.391 176.916 176.870 -0.575 0.000 1.110 67 L CA 0.212 54.851 54.840 -0.335 0.000 0.884 67 L CB -0.107 41.738 42.059 -0.357 0.000 1.115 67 L HN 0.097 nan 8.230 nan 0.000 0.481 68 F N -0.037 119.953 119.950 0.067 0.000 2.538 68 F HA 0.473 5.000 4.527 0.001 0.000 0.325 68 F C -0.237 175.482 175.800 -0.135 0.000 1.066 68 F CA -1.061 56.875 58.000 -0.106 0.000 0.946 68 F CB 1.758 40.567 39.000 -0.317 0.000 1.199 68 F HN -0.351 nan 8.300 nan 0.000 0.473 69 L N 3.436 124.707 121.223 0.080 0.000 2.265 69 L HA 0.703 5.043 4.340 0.001 0.000 0.289 69 L C -1.120 175.756 176.870 0.009 0.000 1.033 69 L CA -0.552 54.313 54.840 0.042 0.000 0.814 69 L CB 0.851 42.927 42.059 0.028 0.000 1.203 69 L HN 0.350 nan 8.230 nan 0.000 0.423 70 V N 5.174 125.079 119.914 -0.014 0.000 2.448 70 V HA 0.567 4.687 4.120 0.001 0.000 0.295 70 V C -0.374 175.756 176.094 0.060 0.000 1.025 70 V CA -0.682 61.613 62.300 -0.008 0.000 0.859 70 V CB 1.724 33.485 31.823 -0.103 0.000 0.988 70 V HN 0.753 nan 8.190 nan 0.000 0.431 71 E N 3.389 123.612 120.200 0.039 0.000 2.248 71 E HA 0.507 4.857 4.350 0.001 0.000 0.267 71 E C -0.912 175.563 176.600 -0.209 0.000 0.877 71 E CA -0.928 55.446 56.400 -0.043 0.000 0.759 71 E CB 3.112 32.791 29.700 -0.036 0.000 1.182 71 E HN 0.524 nan 8.360 nan 0.000 0.418 72 R N 2.337 122.607 120.500 -0.383 0.000 2.265 72 R HA 0.117 4.457 4.340 0.001 0.000 0.328 72 R C -0.836 175.239 176.300 -0.375 0.000 0.969 72 R CA -0.257 55.388 56.100 -0.758 0.000 0.832 72 R CB 0.407 30.138 30.300 -0.948 0.000 1.139 72 R HN 0.576 nan 8.270 nan 0.000 0.457 73 D N 3.530 123.750 120.400 -0.300 0.000 2.740 73 D HA -0.200 4.441 4.640 0.001 0.000 0.231 73 D C 0.847 177.090 176.300 -0.095 0.000 1.194 73 D CA 2.159 56.075 54.000 -0.140 0.000 0.673 73 D CB -0.818 39.914 40.800 -0.113 0.000 0.995 73 D HN 1.023 nan 8.370 nan 0.000 0.411 74 G N -0.351 108.400 108.800 -0.082 0.000 2.205 74 G HA2 -0.325 3.636 3.960 0.001 0.000 0.261 74 G HA3 -0.325 3.636 3.960 0.001 0.000 0.261 74 G C 0.040 174.912 174.900 -0.045 0.000 0.980 74 G CA 0.458 45.530 45.100 -0.047 0.000 0.632 74 G HN 0.482 nan 8.290 nan 0.000 0.533 75 Q N 0.624 120.383 119.800 -0.069 0.000 2.322 75 Q HA 0.474 4.815 4.340 0.001 0.000 0.265 75 Q C -2.598 173.380 176.000 -0.036 0.000 0.985 75 Q CA -2.099 53.677 55.803 -0.045 0.000 0.849 75 Q CB 1.958 30.666 28.738 -0.050 0.000 1.274 75 Q HN 0.193 nan 8.270 nan 0.000 0.449 76 P HA -0.016 nan 4.420 nan 0.000 0.268 76 P C -0.281 177.050 177.300 0.052 0.000 1.205 76 P CA -0.110 63.011 63.100 0.034 0.000 0.771 76 P CB 0.624 32.355 31.700 0.051 0.000 0.858 77 V N 0.222 120.194 119.914 0.097 0.000 3.096 77 V HA 0.541 4.661 4.120 0.001 0.000 0.319 77 V C 0.121 176.337 176.094 0.204 0.000 1.082 77 V CA -0.675 61.706 62.300 0.136 0.000 1.022 77 V CB 1.573 33.507 31.823 0.184 0.000 1.103 77 V HN 0.343 nan 8.190 nan 0.000 0.455 78 S N 1.251 117.059 115.700 0.181 0.000 2.564 78 S HA 0.334 4.804 4.470 0.001 0.000 0.278 78 S C -0.594 174.152 174.600 0.242 0.000 1.333 78 S CA -0.012 58.297 58.200 0.183 0.000 1.048 78 S CB 0.089 63.349 63.200 0.101 0.000 0.900 78 S HN 0.850 nan 8.310 nan 0.000 0.505 79 Y N 2.200 122.557 120.300 0.095 0.000 2.359 79 Y HA 0.172 4.722 4.550 0.001 0.000 0.330 79 Y C 0.941 176.763 175.900 -0.129 0.000 1.143 79 Y CA -0.034 57.991 58.100 -0.125 0.000 1.318 79 Y CB 0.423 38.836 38.460 -0.077 0.000 1.234 79 Y HN 0.763 nan 8.280 nan 0.000 0.522 80 E N 3.466 123.189 120.200 -0.794 0.000 2.562 80 E HA 0.200 4.551 4.350 0.001 0.000 0.214 80 E C 0.577 176.714 176.600 -0.771 0.000 0.979 80 E CA -0.018 56.040 56.400 -0.571 0.000 1.002 80 E CB 0.684 30.215 29.700 -0.280 0.000 1.048 80 E HN 0.880 nan 8.360 nan 0.000 0.488 81 G N 1.229 109.086 108.800 -1.572 0.000 2.525 81 G HA2 0.519 4.480 3.960 0.001 0.000 0.287 81 G HA3 0.519 4.480 3.960 0.001 0.000 0.287 81 G C -0.127 174.516 174.900 -0.428 0.000 1.350 81 G CA -0.197 44.397 45.100 -0.843 0.000 1.039 81 G HN 0.164 nan 8.290 nan 0.000 0.513 82 A N -1.305 121.475 122.820 -0.066 0.000 2.287 82 A HA 0.682 5.002 4.320 0.001 0.000 0.273 82 A C -0.148 177.536 177.584 0.167 0.000 1.091 82 A CA -0.322 51.738 52.037 0.038 0.000 0.817 82 A CB 0.358 19.377 19.000 0.030 0.000 1.069 82 A HN 0.543 nan 8.150 nan 0.000 0.492 83 L N 0.633 121.911 121.223 0.092 0.000 2.334 83 L HA 0.584 4.925 4.340 0.001 0.000 0.276 83 L C -0.786 176.064 176.870 -0.033 0.000 1.014 83 L CA -0.296 54.565 54.840 0.036 0.000 0.815 83 L CB 1.616 43.691 42.059 0.027 0.000 1.268 83 L HN 0.550 nan 8.230 nan 0.000 0.428 84 I N 2.279 122.784 120.570 -0.109 0.000 2.466 84 I HA 0.298 4.468 4.170 0.001 0.000 0.289 84 I C -0.281 175.727 176.117 -0.181 0.000 1.026 84 I CA -0.670 60.553 61.300 -0.129 0.000 1.078 84 I CB 2.236 40.145 38.000 -0.152 0.000 1.249 84 I HN 0.526 nan 8.210 nan 0.000 0.429 85 K N 7.170 127.492 120.400 -0.129 0.000 2.312 85 K HA 0.454 4.774 4.320 0.001 0.000 0.287 85 K C -0.687 175.831 176.600 -0.137 0.000 1.062 85 K CA -0.295 55.914 56.287 -0.131 0.000 0.934 85 K CB 0.671 33.121 32.500 -0.083 0.000 1.027 85 K HN 0.586 nan 8.250 nan 0.000 0.478 86 R N 2.257 122.653 120.500 -0.174 0.000 2.854 86 R HA 0.481 4.821 4.340 0.001 0.000 0.271 86 R C -0.611 175.630 176.300 -0.099 0.000 0.996 86 R CA -1.023 54.987 56.100 -0.150 0.000 0.961 86 R CB 1.760 31.920 30.300 -0.232 0.000 1.182 86 R HN 0.668 nan 8.270 nan 0.000 0.479 87 A N 1.300 124.083 122.820 -0.062 0.000 2.346 87 A HA 0.537 4.857 4.320 0.001 0.000 0.252 87 A C 0.167 177.740 177.584 -0.017 0.000 1.089 87 A CA -0.160 51.858 52.037 -0.031 0.000 0.797 87 A CB 0.103 19.095 19.000 -0.013 0.000 1.047 87 A HN 0.817 nan 8.150 nan 0.000 0.494 88 A N 1.781 124.606 122.820 0.009 0.000 2.587 88 A HA 0.443 4.764 4.320 0.001 0.000 0.233 88 A C -1.822 175.791 177.584 0.048 0.000 1.049 88 A CA -0.439 51.622 52.037 0.040 0.000 0.754 88 A CB -0.810 18.221 19.000 0.051 0.000 0.977 88 A HN 0.670 nan 8.150 nan 0.000 0.509 89 P HA 0.263 nan 4.420 nan 0.000 0.271 89 P C 0.076 177.455 177.300 0.132 0.000 1.218 89 P CA 0.073 63.185 63.100 0.020 0.000 0.780 89 P CB 0.783 32.385 31.700 -0.163 0.000 0.901 90 T N -2.166 112.461 114.554 0.122 0.000 2.919 90 T HA 0.255 4.605 4.350 0.001 0.000 0.282 90 T C 0.941 175.826 174.700 0.308 0.000 1.020 90 T CA -0.581 61.634 62.100 0.191 0.000 0.994 90 T CB 0.485 69.418 68.868 0.108 0.000 1.180 90 T HN 0.144 nan 8.240 nan 0.000 0.566 91 D N 0.734 121.290 120.400 0.260 0.000 2.191 91 D HA -0.184 4.457 4.640 0.001 0.000 0.190 91 D C 2.040 178.502 176.300 0.270 0.000 1.007 91 D CA 1.571 55.730 54.000 0.265 0.000 0.865 91 D CB -0.142 40.730 40.800 0.121 0.000 0.929 91 D HN 0.619 nan 8.370 nan 0.000 0.447 92 K N 0.580 121.073 120.400 0.155 0.000 2.228 92 K HA -0.159 4.161 4.320 0.001 0.000 0.205 92 K C 0.961 177.605 176.600 0.072 0.000 1.045 92 K CA 1.020 57.366 56.287 0.098 0.000 0.931 92 K CB -0.229 32.307 32.500 0.060 0.000 0.727 92 K HN 0.305 nan 8.250 nan 0.000 0.458 93 D N -0.228 120.190 120.400 0.029 0.000 2.339 93 D HA 0.086 4.726 4.640 0.001 0.000 0.217 93 D C -0.140 175.966 176.300 -0.324 0.000 1.050 93 D CA 0.266 54.170 54.000 -0.160 0.000 0.856 93 D CB -0.010 40.640 40.800 -0.251 0.000 0.922 93 D HN 0.053 nan 8.370 nan 0.000 0.518 94 F N 0.716 120.687 119.950 0.035 0.000 2.450 94 F HA 0.332 4.859 4.527 0.001 0.000 0.332 94 F C 0.637 176.441 175.800 0.008 0.000 1.093 94 F CA -1.200 56.809 58.000 0.014 0.000 1.003 94 F CB 1.517 40.521 39.000 0.007 0.000 1.151 94 F HN -0.387 nan 8.300 nan 0.000 0.474 95 Q N 2.645 122.565 119.800 0.200 0.000 2.271 95 Q HA 0.538 4.878 4.340 0.001 0.000 0.258 95 Q C -1.600 174.463 176.000 0.104 0.000 0.936 95 Q CA -0.631 55.239 55.803 0.112 0.000 0.909 95 Q CB 1.653 30.426 28.738 0.058 0.000 1.253 95 Q HN 0.713 nan 8.270 nan 0.000 0.440 96 L N 4.432 125.695 121.223 0.066 0.000 2.292 96 L HA 0.520 4.860 4.340 0.001 0.000 0.284 96 L C -1.547 175.333 176.870 0.018 0.000 1.065 96 L CA -0.626 54.234 54.840 0.034 0.000 0.806 96 L CB 0.955 43.025 42.059 0.019 0.000 1.175 96 L HN 0.709 nan 8.230 nan 0.000 0.431 97 L N 5.509 126.736 121.223 0.007 0.000 2.316 97 L HA 0.470 4.810 4.340 0.001 0.000 0.280 97 L C -0.265 176.601 176.870 -0.007 0.000 1.006 97 L CA -0.225 54.614 54.840 -0.000 0.000 0.836 97 L CB 1.167 43.224 42.059 -0.002 0.000 1.221 97 L HN 0.598 nan 8.230 nan 0.000 0.418 98 K N 2.453 122.849 120.400 -0.007 0.000 2.187 98 K HA 0.536 4.856 4.320 0.001 0.000 0.247 98 K C 0.162 176.756 176.600 -0.010 0.000 1.019 98 K CA -0.196 56.086 56.287 -0.009 0.000 0.893 98 K CB 0.357 32.853 32.500 -0.007 0.000 1.025 98 K HN 0.735 nan 8.250 nan 0.000 0.500 99 A N 0.782 123.596 122.820 -0.011 0.000 2.546 99 A HA 0.322 4.642 4.320 0.001 0.000 0.243 99 A C 1.279 178.858 177.584 -0.009 0.000 1.063 99 A CA 0.755 52.786 52.037 -0.010 0.000 0.757 99 A CB -1.018 17.976 19.000 -0.010 0.000 0.991 99 A HN 0.891 nan 8.150 nan 0.000 0.503 100 G N 0.729 109.524 108.800 -0.009 0.000 2.212 100 G HA2 -0.302 3.658 3.960 0.001 0.000 0.266 100 G HA3 -0.302 3.658 3.960 0.001 0.000 0.266 100 G C 0.439 175.334 174.900 -0.009 0.000 0.978 100 G CA 0.810 45.906 45.100 -0.008 0.000 0.632 100 G HN 1.258 nan 8.290 nan 0.000 0.537 101 Q N 0.553 120.347 119.800 -0.009 0.000 2.259 101 Q HA 0.667 5.007 4.340 0.001 0.000 0.246 101 Q C -0.416 175.576 176.000 -0.012 0.000 0.920 101 Q CA -0.164 55.633 55.803 -0.009 0.000 0.895 101 Q CB 0.965 29.698 28.738 -0.008 0.000 1.220 101 Q HN 0.202 nan 8.270 nan 0.000 0.439 102 S N 2.232 117.924 115.700 -0.013 0.000 2.532 102 S HA 0.688 5.158 4.470 0.001 0.000 0.301 102 S C -1.521 173.066 174.600 -0.020 0.000 1.083 102 S CA -0.732 57.456 58.200 -0.019 0.000 1.025 102 S CB 1.313 64.502 63.200 -0.018 0.000 1.056 102 S HN 0.565 nan 8.310 nan 0.000 0.494 103 L N 2.117 123.323 121.223 -0.029 0.000 2.431 103 L HA 0.757 5.097 4.340 0.001 0.000 0.266 103 L C -0.920 175.925 176.870 -0.041 0.000 0.978 103 L CA 0.127 54.949 54.840 -0.029 0.000 0.822 103 L CB 2.191 44.233 42.059 -0.027 0.000 1.310 103 L HN 0.560 nan 8.230 nan 0.000 0.409 104 T N 4.395 118.930 114.554 -0.033 0.000 2.807 104 T HA 0.737 5.088 4.350 0.001 0.000 0.279 104 T C -0.817 173.866 174.700 -0.029 0.000 0.993 104 T CA -0.331 61.747 62.100 -0.036 0.000 0.970 104 T CB 1.442 70.294 68.868 -0.026 0.000 0.950 104 T HN 0.699 nan 8.240 nan 0.000 0.441 105 V N 1.647 121.542 119.914 -0.033 0.000 2.876 105 V HA 0.702 4.823 4.120 0.001 0.000 0.312 105 V C -0.770 175.327 176.094 0.005 0.000 1.085 105 V CA -1.171 61.122 62.300 -0.011 0.000 0.945 105 V CB 1.957 33.775 31.823 -0.009 0.000 1.017 105 V HN 0.838 nan 8.190 nan 0.000 0.428 106 Q N 1.613 121.423 119.800 0.017 0.000 2.245 106 Q HA 0.826 5.167 4.340 0.001 0.000 0.256 106 Q C -0.566 175.465 176.000 0.051 0.000 0.942 106 Q CA -0.441 55.376 55.803 0.023 0.000 0.896 106 Q CB 1.924 30.665 28.738 0.005 0.000 1.272 106 Q HN 1.310 nan 8.270 nan 0.000 0.442 107 A N 2.953 125.809 122.820 0.061 0.000 2.454 107 A HA 0.487 4.807 4.320 0.001 0.000 0.302 107 A C -1.364 176.219 177.584 -0.002 0.000 1.079 107 A CA -0.664 51.421 52.037 0.080 0.000 0.731 107 A CB 1.884 21.014 19.000 0.217 0.000 1.299 107 A HN 0.684 nan 8.150 nan 0.000 0.413 108 E N 1.746 121.948 120.200 0.003 0.000 2.146 108 E HA 0.399 4.749 4.350 0.001 0.000 0.282 108 E C 0.005 176.587 176.600 -0.030 0.000 0.989 108 E CA -0.260 56.115 56.400 -0.042 0.000 0.799 108 E CB 1.522 31.197 29.700 -0.042 0.000 1.088 108 E HN 0.333 nan 8.360 nan 0.000 0.397 109 V N 3.463 123.313 119.914 -0.107 0.000 2.992 109 V HA -0.138 3.983 4.120 0.001 0.000 0.250 109 V C 2.209 178.335 176.094 0.052 0.000 1.090 109 V CA 1.485 63.737 62.300 -0.081 0.000 1.101 109 V CB -0.266 31.333 31.823 -0.373 0.000 0.743 109 V HN 0.695 nan 8.190 nan 0.000 0.468 110 S N 1.440 117.109 115.700 -0.052 0.000 2.423 110 S HA -0.076 4.394 4.470 0.001 0.000 0.231 110 S C 2.002 176.579 174.600 -0.038 0.000 1.014 110 S CA 1.348 59.507 58.200 -0.068 0.000 0.965 110 S CB -0.639 62.471 63.200 -0.151 0.000 0.785 110 S HN 0.522 nan 8.310 nan 0.000 0.495 111 G N 0.638 109.420 108.800 -0.029 0.000 2.598 111 G HA2 0.175 4.136 3.960 0.001 0.000 0.215 111 G HA3 0.175 4.136 3.960 0.001 0.000 0.215 111 G C 1.259 176.143 174.900 -0.028 0.000 1.131 111 G CA 0.482 45.561 45.100 -0.036 0.000 0.785 111 G HN 0.531 nan 8.290 nan 0.000 0.539 112 L N -1.937 119.296 121.223 0.017 0.000 2.749 112 L HA 0.415 4.755 4.340 0.001 0.000 0.242 112 L C -0.299 176.318 176.870 -0.422 0.000 1.103 112 L CA -0.074 54.682 54.840 -0.140 0.000 0.906 112 L CB 0.673 42.754 42.059 0.038 0.000 1.228 112 L HN 0.102 nan 8.230 nan 0.000 0.517 113 Y N -1.291 119.031 120.300 0.037 0.000 2.545 113 Y HA 0.244 4.795 4.550 0.001 0.000 0.348 113 Y C -0.281 175.638 175.900 0.032 0.000 1.002 113 Y CA -1.475 56.670 58.100 0.075 0.000 1.039 113 Y CB 1.216 39.749 38.460 0.122 0.000 1.271 113 Y HN -0.204 nan 8.280 nan 0.000 0.467 114 D N 2.751 123.273 120.400 0.203 0.000 2.441 114 D HA 0.113 4.754 4.640 0.001 0.000 0.243 114 D C -0.288 176.116 176.300 0.172 0.000 1.257 114 D CA 0.510 54.594 54.000 0.140 0.000 1.027 114 D CB 0.107 40.981 40.800 0.124 0.000 1.084 114 D HN 0.516 nan 8.370 nan 0.000 0.514 115 M N 1.880 121.515 119.600 0.058 0.000 2.771 115 M HA 0.056 4.536 4.480 0.001 0.000 0.341 115 M C 1.423 177.653 176.300 -0.116 0.000 1.226 115 M CA -0.336 54.903 55.300 -0.102 0.000 0.955 115 M CB 0.636 32.984 32.600 -0.420 0.000 1.318 115 M HN 0.232 nan 8.290 nan 0.000 0.514 116 S N -0.155 115.553 115.700 0.012 0.000 2.425 116 S HA 0.211 4.681 4.470 0.001 0.000 0.225 116 S C 1.138 175.753 174.600 0.025 0.000 1.024 116 S CA 0.048 58.247 58.200 -0.002 0.000 0.951 116 S CB -0.066 63.169 63.200 0.058 0.000 0.796 116 S HN 0.463 nan 8.310 nan 0.000 0.498 117 A N 1.866 124.741 122.820 0.091 0.000 2.388 117 A HA 0.434 4.754 4.320 0.001 0.000 0.257 117 A C 0.200 177.822 177.584 0.063 0.000 1.095 117 A CA -0.515 51.568 52.037 0.076 0.000 0.791 117 A CB 0.099 19.141 19.000 0.070 0.000 1.029 117 A HN 0.539 nan 8.150 nan 0.000 0.489 118 Q N 0.652 120.441 119.800 -0.018 0.000 2.361 118 Q HA 0.431 4.771 4.340 0.001 0.000 0.276 118 Q C 0.352 176.184 176.000 -0.280 0.000 1.022 118 Q CA 1.062 56.778 55.803 -0.146 0.000 0.898 118 Q CB 0.392 29.099 28.738 -0.052 0.000 1.246 118 Q HN 1.379 nan 8.270 nan 0.000 0.410 119 G N 1.918 110.267 108.800 -0.750 0.000 2.359 119 G HA2 0.042 4.002 3.960 0.001 0.000 0.293 119 G HA3 0.042 4.002 3.960 0.001 0.000 0.293 119 G C -2.028 172.381 174.900 -0.818 0.000 1.300 119 G CA -0.805 43.767 45.100 -0.881 0.000 0.888 119 G HN 0.632 nan 8.290 nan 0.000 0.541 120 Q N -0.204 119.375 119.800 -0.368 0.000 2.296 120 Q HA 0.692 5.032 4.340 0.001 0.000 0.257 120 Q C -1.435 174.520 176.000 -0.074 0.000 0.942 120 Q CA -0.315 55.503 55.803 0.026 0.000 0.939 120 Q CB 0.550 29.419 28.738 0.219 0.000 1.198 120 Q HN 0.477 nan 8.270 nan 0.000 0.429 121 Y N 1.255 121.514 120.300 -0.068 0.000 2.487 121 Y HA 0.585 5.135 4.550 0.001 0.000 0.337 121 Y C 0.206 176.088 175.900 -0.029 0.000 1.076 121 Y CA -0.668 57.393 58.100 -0.064 0.000 1.115 121 Y CB 2.225 40.627 38.460 -0.097 0.000 1.235 121 Y HN 0.762 nan 8.280 nan 0.000 0.468 122 S N 2.111 117.874 115.700 0.105 0.000 2.600 122 S HA 0.869 5.339 4.470 0.001 0.000 0.300 122 S C -1.157 173.474 174.600 0.052 0.000 1.087 122 S CA -0.712 57.529 58.200 0.067 0.000 0.965 122 S CB 1.798 65.022 63.200 0.039 0.000 1.089 122 S HN 0.563 nan 8.310 nan 0.000 0.496 123 I N 0.870 121.457 120.570 0.030 0.000 2.607 123 I HA 0.557 4.727 4.170 0.001 0.000 0.290 123 I C -0.491 175.675 176.117 0.082 0.000 1.129 123 I CA -0.492 60.810 61.300 0.003 0.000 1.042 123 I CB 2.400 40.338 38.000 -0.103 0.000 1.242 123 I HN 0.735 nan 8.210 nan 0.000 0.421 124 R N 4.427 125.021 120.500 0.156 0.000 2.651 124 R HA 0.391 4.731 4.340 0.001 0.000 0.278 124 R C -1.848 174.635 176.300 0.305 0.000 1.010 124 R CA -0.690 55.526 56.100 0.192 0.000 0.896 124 R CB 2.316 32.674 30.300 0.097 0.000 1.211 124 R HN 0.571 nan 8.270 nan 0.000 0.456 125 Y N 3.441 123.825 120.300 0.141 0.000 2.319 125 Y HA 0.337 4.887 4.550 0.001 0.000 0.328 125 Y C -0.318 175.511 175.900 -0.119 0.000 1.133 125 Y CA 0.672 58.713 58.100 -0.098 0.000 1.265 125 Y CB 0.871 39.249 38.460 -0.137 0.000 1.218 125 Y HN 0.764 nan 8.280 nan 0.000 0.508 144 S N 1.841 117.629 115.700 0.147 0.000 2.661 144 S HA 0.300 4.770 4.470 0.001 0.000 0.265 144 S C 0.514 175.163 174.600 0.083 0.000 1.225 144 S CA -0.584 57.693 58.200 0.128 0.000 0.986 144 S CB 0.228 63.531 63.200 0.172 0.000 1.008 144 S HN 0.695 nan 8.310 nan 0.000 0.565 145 N N 0.648 119.387 118.700 0.065 0.000 2.381 145 N HA 0.219 4.960 4.740 0.001 0.000 0.241 145 N C -0.305 175.245 175.510 0.065 0.000 1.279 145 N CA -0.095 52.986 53.050 0.052 0.000 0.896 145 N CB 0.106 38.617 38.487 0.040 0.000 1.118 145 N HN 0.891 nan 8.380 nan 0.000 0.438 146 A N 0.619 123.471 122.820 0.053 0.000 2.309 146 A HA 0.527 4.847 4.320 0.001 0.000 0.298 146 A C 0.299 177.912 177.584 0.047 0.000 1.165 146 A CA -0.876 51.194 52.037 0.056 0.000 0.821 146 A CB 0.008 19.035 19.000 0.046 0.000 1.102 146 A HN 0.751 nan 8.150 nan 0.000 0.500 147 I N -0.098 120.499 120.570 0.045 0.000 2.676 147 I HA 0.852 5.022 4.170 0.001 0.000 0.309 147 I C 0.231 176.371 176.117 0.038 0.000 0.990 147 I CA -0.348 60.972 61.300 0.034 0.000 1.168 147 I CB 1.946 39.959 38.000 0.020 0.000 1.343 147 I HN 0.586 nan 8.210 nan 0.000 0.482 148 T N 3.686 118.268 114.554 0.046 0.000 2.900 148 T HA 0.876 5.226 4.350 0.001 0.000 0.295 148 T C -0.747 174.004 174.700 0.085 0.000 1.044 148 T CA -0.698 61.443 62.100 0.069 0.000 0.995 148 T CB 1.717 70.630 68.868 0.075 0.000 1.072 148 T HN 1.187 nan 8.240 nan 0.000 0.473 149 L N -1.749 119.547 121.223 0.122 0.000 2.720 149 L HA 0.655 4.996 4.340 0.001 0.000 0.261 149 L C -1.323 175.691 176.870 0.239 0.000 1.046 149 L CA -1.664 53.265 54.840 0.149 0.000 0.886 149 L CB 0.741 42.845 42.059 0.075 0.000 1.493 149 L HN 1.032 nan 8.230 nan 0.000 0.407 150 W N 1.769 123.101 121.300 0.053 0.000 2.315 150 W HA 0.706 5.366 4.660 0.001 0.000 0.316 150 W C -1.433 175.111 176.519 0.041 0.000 1.211 150 W CA -0.469 56.920 57.345 0.074 0.000 1.201 150 W CB 1.844 31.331 29.460 0.045 0.000 1.184 150 W HN 0.370 nan 8.180 nan 0.000 0.544 151 V N 6.466 126.048 119.914 -0.553 0.000 2.409 151 V HA -0.011 4.109 4.120 0.001 0.000 0.291 151 V C 1.013 176.824 176.094 -0.471 0.000 1.020 151 V CA -0.285 61.753 62.300 -0.436 0.000 0.848 151 V CB 1.439 32.913 31.823 -0.581 0.000 0.990 151 V HN 0.780 nan 8.190 nan 0.000 0.430 152 E N 4.385 124.504 120.200 -0.135 0.000 2.110 152 E HA 0.069 4.420 4.350 0.001 0.000 0.193 152 E C 0.854 177.443 176.600 -0.018 0.000 0.988 152 E CA 1.114 57.535 56.400 0.035 0.000 0.804 152 E CB 0.074 29.830 29.700 0.092 0.000 0.745 152 E HN 1.128 nan 8.360 nan 0.000 0.458 153 G N -0.455 108.300 108.800 -0.074 0.000 3.225 153 G HA2 -0.174 3.786 3.960 0.001 0.000 0.686 153 G HA3 -0.174 3.786 3.960 0.001 0.000 0.686 153 G C 0.412 175.305 174.900 -0.013 0.000 1.105 153 G CA -0.161 44.917 45.100 -0.035 0.000 0.831 153 G HN 0.610 nan 8.290 nan 0.000 0.578 154 V N -0.731 119.173 119.914 -0.017 0.000 2.667 154 V HA 0.279 4.400 4.120 0.001 0.000 0.252 154 V C 1.090 177.208 176.094 0.040 0.000 1.065 154 V CA 1.829 64.122 62.300 -0.011 0.000 1.083 154 V CB -0.704 31.091 31.823 -0.047 0.000 0.692 154 V HN 1.342 nan 8.190 nan 0.000 0.468 173 G N 0.586 109.346 108.800 -0.067 0.000 2.527 173 G HA2 0.550 4.511 3.960 0.001 0.000 0.248 173 G HA3 0.550 4.511 3.960 0.001 0.000 0.248 173 G C 0.137 174.988 174.900 -0.081 0.000 1.231 173 G CA 1.007 46.049 45.100 -0.096 0.000 0.838 173 G HN 1.760 nan 8.290 nan 0.000 0.570 174 S N -1.232 114.402 115.700 -0.109 0.000 2.651 174 S HA 0.743 5.213 4.470 0.001 0.000 0.279 174 S C -1.227 173.288 174.600 -0.141 0.000 1.148 174 S CA -0.818 57.325 58.200 -0.094 0.000 0.837 174 S CB 2.197 65.344 63.200 -0.087 0.000 1.138 174 S HN 0.773 nan 8.310 nan 0.000 0.478 175 V N 1.471 121.300 119.914 -0.141 0.000 2.577 175 V HA 0.702 4.822 4.120 0.001 0.000 0.303 175 V C -0.416 175.448 176.094 -0.383 0.000 1.042 175 V CA -0.412 61.728 62.300 -0.267 0.000 0.872 175 V CB 1.612 33.338 31.823 -0.162 0.000 0.998 175 V HN 1.018 nan 8.190 nan 0.000 0.423 176 S N 3.493 118.884 115.700 -0.515 0.000 2.689 176 S HA 0.904 5.374 4.470 0.001 0.000 0.306 176 S C -1.115 173.068 174.600 -0.695 0.000 1.104 176 S CA -0.453 57.488 58.200 -0.432 0.000 0.973 176 S CB 1.717 64.781 63.200 -0.228 0.000 1.121 176 S HN 0.450 nan 8.310 nan 0.000 0.523 177 F N 0.799 120.749 119.950 -0.000 0.000 2.599 177 F HA 0.711 5.238 4.527 0.001 0.000 0.311 177 F C 0.465 176.250 175.800 -0.025 0.000 1.076 177 F CA -0.533 57.480 58.000 0.020 0.000 0.937 177 F CB 2.153 41.187 39.000 0.057 0.000 1.282 177 F HN 0.687 nan 8.300 nan 0.000 0.460 178 S N -0.732 115.062 115.700 0.156 0.000 2.705 178 S HA 0.741 5.211 4.470 0.001 0.000 0.280 178 S C 0.007 174.658 174.600 0.086 0.000 1.174 178 S CA -0.480 57.763 58.200 0.070 0.000 0.823 178 S CB 1.321 64.524 63.200 0.005 0.000 1.162 178 S HN 1.868 nan 8.310 nan 0.000 0.487 179 G N 0.617 109.456 108.800 0.066 0.000 2.182 179 G HA2 -0.241 3.719 3.960 0.001 0.000 0.248 179 G HA3 -0.241 3.719 3.960 0.001 0.000 0.248 179 G C 0.230 175.173 174.900 0.073 0.000 1.042 179 G CA 0.097 45.252 45.100 0.091 0.000 0.775 179 G HN 1.224 nan 8.290 nan 0.000 0.501 180 R N -2.758 117.764 120.500 0.036 0.000 3.422 180 R HA -0.207 4.133 4.340 0.001 0.000 0.267 180 R C 0.807 177.103 176.300 -0.007 0.000 1.074 180 R CA 0.633 56.737 56.100 0.008 0.000 0.718 180 R CB -2.657 27.651 30.300 0.013 0.000 1.157 180 R HN 0.683 nan 8.270 nan 0.000 0.440 181 c N 1.399 120.005 118.600 0.009 0.000 2.638 181 c HA 0.115 4.686 4.570 0.001 0.000 0.410 181 c C 1.897 175.900 174.090 -0.146 0.000 1.404 181 c CA 0.025 56.323 56.329 -0.052 0.000 1.651 181 c CB -0.356 42.131 42.510 -0.039 0.000 2.495 181 c HN 0.505 nan 8.230 nan 0.000 0.606 182 T N 1.353 115.805 114.554 -0.171 0.000 2.788 182 T HA 0.098 4.448 4.350 0.001 0.000 0.287 182 T C 1.157 175.725 174.700 -0.220 0.000 1.007 182 T CA -0.372 61.622 62.100 -0.177 0.000 1.005 182 T CB 0.534 69.298 68.868 -0.174 0.000 1.012 182 T HN 0.605 nan 8.240 nan 0.000 0.530 183 N N 0.541 119.122 118.700 -0.199 0.000 2.205 183 N HA -0.085 4.655 4.740 0.001 0.000 0.186 183 N C 1.964 177.373 175.510 -0.169 0.000 1.015 183 N CA 1.487 54.416 53.050 -0.202 0.000 0.862 183 N CB -1.016 37.362 38.487 -0.183 0.000 0.986 183 N HN 0.745 nan 8.380 nan 0.000 0.429 184 T N 1.034 115.496 114.554 -0.153 0.000 2.674 184 T HA -0.131 4.219 4.350 0.001 0.000 0.265 184 T C 1.865 176.503 174.700 -0.104 0.000 1.039 184 T CA 1.174 63.203 62.100 -0.119 0.000 1.150 184 T CB -0.247 68.540 68.868 -0.136 0.000 0.864 184 T HN 0.363 nan 8.240 nan 0.000 0.427 185 Q N 0.627 120.321 119.800 -0.177 0.000 2.124 185 Q HA -0.059 4.281 4.340 0.001 0.000 0.202 185 Q C 2.441 178.457 176.000 0.026 0.000 0.977 185 Q CA 1.139 56.893 55.803 -0.081 0.000 0.850 185 Q CB -0.133 28.460 28.738 -0.242 0.000 0.901 185 Q HN 0.481 nan 8.270 nan 0.000 0.429 186 K N 0.141 120.384 120.400 -0.262 0.000 2.032 186 K HA -0.145 4.175 4.320 0.001 0.000 0.209 186 K C 2.383 178.920 176.600 -0.105 0.000 1.048 186 K CA 1.426 57.392 56.287 -0.534 0.000 0.927 186 K CB -0.295 31.650 32.500 -0.926 0.000 0.712 186 K HN 0.013 nan 8.250 nan 0.000 0.441 187 S N 1.171 116.832 115.700 -0.065 0.000 2.356 187 S HA -0.180 4.290 4.470 0.001 0.000 0.223 187 S C 1.474 176.122 174.600 0.081 0.000 1.032 187 S CA 1.706 59.918 58.200 0.020 0.000 1.005 187 S CB -0.298 62.901 63.200 -0.001 0.000 0.867 187 S HN 0.183 nan 8.310 nan 0.000 0.449 188 D N 1.066 121.536 120.400 0.117 0.000 2.144 188 D HA -0.039 4.602 4.640 0.001 0.000 0.199 188 D C 1.914 178.328 176.300 0.189 0.000 0.984 188 D CA 0.826 54.938 54.000 0.187 0.000 0.834 188 D CB -0.383 40.632 40.800 0.358 0.000 0.955 188 D HN 0.377 nan 8.370 nan 0.000 0.465 189 L N 0.016 121.366 121.223 0.211 0.000 2.056 189 L HA -0.121 4.219 4.340 0.001 0.000 0.207 189 L C 2.472 179.358 176.870 0.027 0.000 1.078 189 L CA 0.642 55.517 54.840 0.059 0.000 0.749 189 L CB -0.250 41.847 42.059 0.064 0.000 0.901 189 L HN 0.049 nan 8.230 nan 0.000 0.433 190 L N -1.124 120.195 121.223 0.161 0.000 2.046 190 L HA -0.221 4.120 4.340 0.001 0.000 0.208 190 L C 2.604 179.533 176.870 0.098 0.000 1.077 190 L CA 1.465 56.400 54.840 0.158 0.000 0.747 190 L CB -0.914 41.261 42.059 0.193 0.000 0.896 190 L HN 0.255 nan 8.230 nan 0.000 0.432 191 T N -0.028 114.576 114.554 0.084 0.000 2.652 191 T HA -0.234 4.116 4.350 0.001 0.000 0.267 191 T C 2.006 176.733 174.700 0.046 0.000 1.039 191 T CA 1.561 63.697 62.100 0.061 0.000 1.153 191 T CB -0.292 68.609 68.868 0.055 0.000 0.863 191 T HN 0.469 nan 8.240 nan 0.000 0.428 192 A N 0.996 123.840 122.820 0.040 0.000 1.940 192 A HA -0.068 4.252 4.320 0.001 0.000 0.219 192 A C 2.230 179.839 177.584 0.041 0.000 1.176 192 A CA 1.399 53.453 52.037 0.028 0.000 0.631 192 A CB -0.792 18.241 19.000 0.056 0.000 0.814 192 A HN 0.411 nan 8.150 nan 0.000 0.446 193 L N 0.018 121.266 121.223 0.042 0.000 2.056 193 L HA -0.142 4.199 4.340 0.001 0.000 0.207 193 L C 1.692 178.612 176.870 0.084 0.000 1.078 193 L CA 2.394 57.288 54.840 0.091 0.000 0.749 193 L CB -0.674 41.473 42.059 0.146 0.000 0.901 193 L HN 0.329 nan 8.230 nan 0.000 0.433 194 D N -0.160 120.282 120.400 0.070 0.000 2.123 194 D HA -0.180 4.460 4.640 0.001 0.000 0.196 194 D C 2.181 178.510 176.300 0.048 0.000 0.992 194 D CA 1.566 55.600 54.000 0.058 0.000 0.833 194 D CB -0.174 40.656 40.800 0.051 0.000 0.954 194 D HN 0.487 nan 8.370 nan 0.000 0.455 195 A N 1.080 123.925 122.820 0.041 0.000 1.902 195 A HA -0.070 4.251 4.320 0.001 0.000 0.217 195 A C 2.339 179.946 177.584 0.039 0.000 1.181 195 A CA 2.282 54.337 52.037 0.030 0.000 0.623 195 A CB -0.718 18.292 19.000 0.016 0.000 0.818 195 A HN 0.240 nan 8.150 nan 0.000 0.443 196 A N -0.678 122.176 122.820 0.056 0.000 1.933 196 A HA -0.129 4.192 4.320 0.001 0.000 0.218 196 A C 2.479 180.110 177.584 0.079 0.000 1.175 196 A CA 2.229 54.311 52.037 0.075 0.000 0.628 196 A CB -0.979 18.084 19.000 0.105 0.000 0.814 196 A HN 0.626 nan 8.150 nan 0.000 0.444 197 S N -0.522 115.222 115.700 0.073 0.000 2.370 197 S HA -0.056 4.414 4.470 0.001 0.000 0.226 197 S C 2.056 176.691 174.600 0.058 0.000 1.033 197 S CA 1.878 60.119 58.200 0.069 0.000 1.011 197 S CB -0.759 62.477 63.200 0.060 0.000 0.852 197 S HN 0.703 nan 8.310 nan 0.000 0.457 198 G N 2.267 111.094 108.800 0.045 0.000 2.459 198 G HA2 -0.166 3.795 3.960 0.001 0.000 0.217 198 G HA3 -0.166 3.795 3.960 0.001 0.000 0.217 198 G C 1.476 176.390 174.900 0.024 0.000 1.183 198 G CA 1.110 46.229 45.100 0.032 0.000 0.776 198 G HN 0.751 nan 8.290 nan 0.000 0.552 199 I N -0.754 119.830 120.570 0.024 0.000 2.439 199 I HA 0.023 4.193 4.170 0.001 0.000 0.251 199 I C 2.642 178.772 176.117 0.022 0.000 1.139 199 I CA 1.723 63.024 61.300 0.001 0.000 1.438 199 I CB -0.316 37.678 38.000 -0.010 0.000 1.085 199 I HN 0.228 nan 8.210 nan 0.000 0.427 200 S N 2.006 117.755 115.700 0.080 0.000 2.387 200 S HA -0.130 4.340 4.470 0.001 0.000 0.226 200 S C 1.820 176.483 174.600 0.106 0.000 1.026 200 S CA 1.312 59.599 58.200 0.145 0.000 0.972 200 S CB -0.538 62.778 63.200 0.193 0.000 0.814 200 S HN 0.499 nan 8.310 nan 0.000 0.477 201 N N 2.322 121.067 118.700 0.076 0.000 2.120 201 N HA -0.084 4.656 4.740 0.001 0.000 0.188 201 N C 1.641 177.181 175.510 0.050 0.000 1.024 201 N CA 1.539 54.628 53.050 0.066 0.000 0.852 201 N CB -1.139 37.381 38.487 0.054 0.000 1.003 201 N HN 0.713 nan 8.380 nan 0.000 0.424 202 N N 0.622 119.334 118.700 0.021 0.000 2.069 202 N HA -0.123 4.618 4.740 0.001 0.000 0.191 202 N C 1.595 177.097 175.510 -0.014 0.000 1.031 202 N CA 1.714 54.765 53.050 0.002 0.000 0.852 202 N CB -0.190 38.276 38.487 -0.036 0.000 1.018 202 N HN 0.226 nan 8.380 nan 0.000 0.423 203 A N -0.210 122.549 122.820 -0.102 0.000 1.892 203 A HA -0.167 4.154 4.320 0.001 0.000 0.218 203 A C 2.358 179.931 177.584 -0.018 0.000 1.188 203 A CA 2.134 54.054 52.037 -0.195 0.000 0.631 203 A CB -1.071 17.591 19.000 -0.563 0.000 0.822 203 A HN 0.409 nan 8.150 nan 0.000 0.447 204 S N 0.005 115.723 115.700 0.029 0.000 2.368 204 S HA -0.127 4.343 4.470 0.001 0.000 0.225 204 S C 2.292 176.982 174.600 0.150 0.000 1.030 204 S CA 1.511 59.783 58.200 0.121 0.000 0.999 204 S CB -0.327 62.958 63.200 0.142 0.000 0.844 204 S HN 0.650 nan 8.310 nan 0.000 0.459 205 S N 0.224 116.004 115.700 0.134 0.000 2.368 205 S HA -0.084 4.386 4.470 0.001 0.000 0.224 205 S C 1.589 176.305 174.600 0.194 0.000 1.029 205 S CA 1.055 59.338 58.200 0.137 0.000 0.988 205 S CB -0.444 62.817 63.200 0.102 0.000 0.838 205 S HN 0.657 nan 8.310 nan 0.000 0.462 206 Y N 2.218 122.573 120.300 0.091 0.000 2.145 206 Y HA -0.103 4.447 4.550 0.001 0.000 0.286 206 Y C 1.837 177.898 175.900 0.267 0.000 1.145 206 Y CA 1.408 59.601 58.100 0.156 0.000 1.148 206 Y CB -0.319 38.217 38.460 0.127 0.000 0.981 206 Y HN 0.125 nan 8.280 nan 0.000 0.507 207 L N -0.186 121.314 121.223 0.462 0.000 2.275 207 L HA -0.149 4.192 4.340 0.001 0.000 0.215 207 L C 2.471 179.633 176.870 0.486 0.000 1.119 207 L CA 0.888 55.955 54.840 0.378 0.000 0.790 207 L CB -0.601 41.496 42.059 0.063 0.000 0.919 207 L HN 0.363 nan 8.230 nan 0.000 0.443 208 A N -0.331 122.662 122.820 0.288 0.000 2.178 208 A HA 0.158 4.478 4.320 0.001 0.000 0.211 208 A C 0.954 178.618 177.584 0.133 0.000 1.157 208 A CA 0.203 52.365 52.037 0.208 0.000 0.780 208 A CB -0.294 18.792 19.000 0.144 0.000 0.828 208 A HN 0.159 nan 8.150 nan 0.000 0.476 209 V N -2.663 117.312 119.914 0.101 0.000 2.785 209 V HA 0.692 4.812 4.120 0.001 0.000 0.300 209 V C -0.462 175.597 176.094 -0.058 0.000 1.062 209 V CA -0.705 61.597 62.300 0.003 0.000 1.029 209 V CB 1.064 32.862 31.823 -0.041 0.000 1.024 209 V HN 0.414 nan 8.190 nan 0.000 0.477 215 Q N 1.466 121.420 119.800 0.257 0.000 2.181 215 Q HA -0.074 4.266 4.340 0.001 0.000 0.205 215 Q C 2.353 178.450 176.000 0.160 0.000 0.980 215 Q CA 2.023 57.926 55.803 0.167 0.000 0.862 215 Q CB -0.064 28.723 28.738 0.081 0.000 0.905 215 Q HN 0.704 nan 8.270 nan 0.000 0.429 216 R N -1.404 119.229 120.500 0.221 0.000 2.081 216 R HA -0.199 4.141 4.340 0.001 0.000 0.235 216 R C 2.093 178.603 176.300 0.350 0.000 1.131 216 R CA 1.588 57.756 56.100 0.114 0.000 0.960 216 R CB -0.447 29.698 30.300 -0.257 0.000 0.856 216 R HN 0.459 nan 8.270 nan 0.000 0.436 217 Y N 0.845 121.416 120.300 0.451 0.000 2.133 217 Y HA -0.195 4.356 4.550 0.001 0.000 0.287 217 Y C 2.531 178.626 175.900 0.324 0.000 1.134 217 Y CA 1.962 60.373 58.100 0.518 0.000 1.133 217 Y CB -0.218 38.595 38.460 0.590 0.000 0.987 217 Y HN -0.031 nan 8.280 nan 0.000 0.502 218 R N -0.131 120.616 120.500 0.410 0.000 2.103 218 R HA -0.188 4.153 4.340 0.001 0.000 0.242 218 R C 2.345 178.578 176.300 -0.112 0.000 1.142 218 R CA 1.880 58.103 56.100 0.204 0.000 0.960 218 R CB -0.535 29.893 30.300 0.212 0.000 0.858 218 R HN 0.346 nan 8.270 nan 0.000 0.439 219 S N -0.374 115.152 115.700 -0.290 0.000 2.365 219 S HA -0.179 4.292 4.470 0.001 0.000 0.225 219 S C 1.259 175.255 174.600 -1.005 0.000 1.039 219 S CA 1.796 59.524 58.200 -0.787 0.000 1.033 219 S CB -0.256 62.239 63.200 -1.175 0.000 0.887 219 S HN 0.564 nan 8.310 nan 0.000 0.447 220 W N -1.378 119.746 121.300 -0.294 0.000 2.907 220 W HA 0.387 5.047 4.660 0.000 0.000 0.271 220 W C 0.871 176.797 176.519 -0.988 0.000 1.253 220 W CA -0.479 56.480 57.345 -0.643 0.000 1.501 220 W CB 0.146 29.159 29.460 -0.745 0.000 1.047 220 W HN 0.162 nan 8.180 nan 0.000 0.610 221 F N -0.151 119.622 119.950 -0.295 0.000 2.817 221 F HA 0.484 5.011 4.527 0.001 0.000 0.333 221 F C 1.389 177.027 175.800 -0.271 0.000 1.085 221 F CA 0.192 57.915 58.000 -0.462 0.000 1.170 221 F CB -0.028 38.354 39.000 -1.030 0.000 1.066 221 F HN -0.088 nan 8.300 nan 0.000 0.564 222 G N 1.117 109.894 108.800 -0.038 0.000 2.632 222 G HA2 0.084 4.044 3.960 0.001 0.000 0.224 222 G HA3 0.084 4.044 3.960 0.001 0.000 0.224 222 G C 0.034 175.082 174.900 0.246 0.000 1.341 222 G CA -0.692 44.454 45.100 0.078 0.000 0.880 222 G HN 0.672 nan 8.290 nan 0.000 0.566 223 A N -0.593 122.352 122.820 0.208 0.000 2.584 223 A HA 0.423 4.743 4.320 0.001 0.000 0.239 223 A C 0.268 178.062 177.584 0.351 0.000 1.043 223 A CA 0.991 53.178 52.037 0.248 0.000 0.756 223 A CB -0.118 18.974 19.000 0.153 0.000 0.963 223 A HN 2.015 nan 8.150 nan 0.000 0.511 224 Y N 3.290 123.749 120.300 0.265 0.000 2.526 224 Y HA 0.356 4.906 4.550 0.001 0.000 0.330 224 Y C 0.696 176.681 175.900 0.142 0.000 1.156 224 Y CA 0.964 59.199 58.100 0.224 0.000 1.419 224 Y CB 0.440 38.944 38.460 0.072 0.000 1.250 224 Y HN 0.878 nan 8.280 nan 0.000 0.540 225 S N 2.438 117.725 115.700 -0.689 0.000 2.546 225 S HA 0.329 4.800 4.470 0.001 0.000 0.274 225 S C 0.483 174.507 174.600 -0.960 0.000 1.121 225 S CA -0.262 57.527 58.200 -0.685 0.000 0.887 225 S CB 1.170 64.239 63.200 -0.219 0.000 1.094 225 S HN 0.878 nan 8.310 nan 0.000 0.474 226 S N 2.342 117.632 115.700 -0.683 0.000 2.399 226 S HA -0.076 4.394 4.470 0.001 0.000 0.231 226 S C 2.031 176.558 174.600 -0.121 0.000 1.022 226 S CA 0.968 58.975 58.200 -0.321 0.000 0.983 226 S CB -1.110 62.047 63.200 -0.072 0.000 0.803 226 S HN 1.317 nan 8.310 nan 0.000 0.480 227 A N 2.488 125.244 122.820 -0.106 0.000 1.902 227 A HA -0.014 4.306 4.320 0.001 0.000 0.217 227 A C 2.432 180.006 177.584 -0.017 0.000 1.181 227 A CA 1.246 53.260 52.037 -0.038 0.000 0.623 227 A CB -0.552 18.427 19.000 -0.035 0.000 0.818 227 A HN 0.567 nan 8.150 nan 0.000 0.443 228 R N -1.812 118.669 120.500 -0.031 0.000 2.115 228 R HA -0.120 4.220 4.340 0.001 0.000 0.226 228 R C 2.107 178.452 176.300 0.074 0.000 1.100 228 R CA 1.167 57.275 56.100 0.014 0.000 0.980 228 R CB -0.315 30.023 30.300 0.063 0.000 0.875 228 R HN 0.855 nan 8.270 nan 0.000 0.445 229 W N 2.533 123.754 121.300 -0.131 0.000 2.418 229 W HA -0.122 4.538 4.660 0.001 0.000 0.292 229 W C 0.576 177.068 176.519 -0.045 0.000 1.213 229 W CA 1.178 58.465 57.345 -0.095 0.000 1.283 229 W CB -0.124 29.207 29.460 -0.216 0.000 1.119 229 W HN 0.050 nan 8.180 nan 0.000 0.542 230 D N 0.211 120.759 120.400 0.246 0.000 2.178 230 D HA -0.208 4.433 4.640 0.001 0.000 0.202 230 D C 1.920 178.253 176.300 0.055 0.000 0.974 230 D CA 1.577 55.682 54.000 0.175 0.000 0.841 230 D CB -0.441 40.429 40.800 0.116 0.000 0.953 230 D HN 0.280 nan 8.370 nan 0.000 0.478 231 Q N 1.018 120.819 119.800 0.001 0.000 2.049 231 Q HA -0.026 4.314 4.340 0.001 0.000 0.198 231 Q C 1.997 177.931 176.000 -0.110 0.000 0.971 231 Q CA 1.879 57.653 55.803 -0.049 0.000 0.833 231 Q CB -0.343 28.356 28.738 -0.064 0.000 0.896 231 Q HN 0.125 nan 8.270 nan 0.000 0.434 232 A N 0.545 123.226 122.820 -0.231 0.000 1.908 232 A HA -0.274 4.046 4.320 0.001 0.000 0.218 232 A C 2.054 179.579 177.584 -0.100 0.000 1.181 232 A CA 1.864 53.670 52.037 -0.385 0.000 0.627 232 A CB -0.866 17.632 19.000 -0.837 0.000 0.818 232 A HN 0.651 nan 8.150 nan 0.000 0.445 233 E N -1.079 119.077 120.200 -0.073 0.000 2.106 233 E HA -0.136 4.214 4.350 0.001 0.000 0.192 233 E C 1.915 178.578 176.600 0.105 0.000 0.984 233 E CA 1.502 57.940 56.400 0.063 0.000 0.806 233 E CB -0.099 29.665 29.700 0.106 0.000 0.750 233 E HN 0.557 nan 8.360 nan 0.000 0.458 234 T N 1.031 115.615 114.554 0.051 0.000 2.821 234 T HA -0.082 4.268 4.350 0.001 0.000 0.267 234 T C 1.496 176.203 174.700 0.012 0.000 1.046 234 T CA 1.042 63.166 62.100 0.040 0.000 1.139 234 T CB -0.195 68.684 68.868 0.020 0.000 0.871 234 T HN 0.168 nan 8.240 nan 0.000 0.454 235 N N 0.974 119.650 118.700 -0.041 0.000 2.084 235 N HA -0.002 4.738 4.740 0.001 0.000 0.190 235 N C 1.528 176.942 175.510 -0.161 0.000 1.030 235 N CA 1.044 54.008 53.050 -0.144 0.000 0.849 235 N CB -0.610 37.743 38.487 -0.223 0.000 1.012 235 N HN 0.323 nan 8.380 nan 0.000 0.423 236 F N 1.157 121.128 119.950 0.035 0.000 2.171 236 F HA -0.089 4.438 4.527 0.000 0.000 0.300 236 F C 2.737 178.572 175.800 0.058 0.000 1.090 236 F CA 0.857 58.897 58.000 0.067 0.000 1.293 236 F CB -0.796 38.254 39.000 0.083 0.000 1.013 236 F HN 0.001 nan 8.300 nan 0.000 0.486 237 S N -0.153 115.676 115.700 0.214 0.000 2.387 237 S HA -0.196 4.275 4.470 0.001 0.000 0.230 237 S C 2.252 176.906 174.600 0.090 0.000 1.035 237 S CA 1.343 59.625 58.200 0.136 0.000 1.014 237 S CB -0.153 63.111 63.200 0.105 0.000 0.836 237 S HN 0.150 nan 8.310 nan 0.000 0.466 238 K N 0.810 121.245 120.400 0.058 0.000 2.167 238 K HA 0.193 4.513 4.320 0.001 0.000 0.203 238 K C 2.017 178.645 176.600 0.048 0.000 1.052 238 K CA 0.755 57.068 56.287 0.043 0.000 0.956 238 K CB -0.592 31.923 32.500 0.024 0.000 0.735 238 K HN 0.494 nan 8.250 nan 0.000 0.451 239 I N 1.168 121.763 120.570 0.041 0.000 2.252 239 I HA -0.255 3.916 4.170 0.001 0.000 0.245 239 I C 2.588 178.755 176.117 0.085 0.000 1.102 239 I CA 1.150 62.484 61.300 0.056 0.000 1.385 239 I CB -0.175 37.843 38.000 0.032 0.000 1.064 239 I HN 0.151 nan 8.210 nan 0.000 0.414 240 K N 1.224 121.694 120.400 0.116 0.000 2.057 240 K HA -0.267 4.053 4.320 0.001 0.000 0.206 240 K C 1.786 178.414 176.600 0.047 0.000 1.050 240 K CA 2.176 58.525 56.287 0.102 0.000 0.935 240 K CB -0.179 32.394 32.500 0.122 0.000 0.715 240 K HN 0.214 nan 8.250 nan 0.000 0.439 241 D N -0.035 120.387 120.400 0.036 0.000 2.149 241 D HA -0.170 4.470 4.640 0.001 0.000 0.198 241 D C 1.670 177.932 176.300 -0.064 0.000 0.990 241 D CA 1.506 55.505 54.000 -0.002 0.000 0.839 241 D CB 0.004 40.809 40.800 0.008 0.000 0.948 241 D HN 0.373 nan 8.370 nan 0.000 0.460 242 A N 0.213 122.990 122.820 -0.073 0.000 1.855 242 A HA -0.082 4.238 4.320 0.001 0.000 0.215 242 A C 2.393 179.859 177.584 -0.196 0.000 1.191 242 A CA 1.270 53.174 52.037 -0.221 0.000 0.613 242 A CB -0.860 18.066 19.000 -0.124 0.000 0.829 242 A HN 0.371 nan 8.150 nan 0.000 0.442 243 I N 0.117 120.647 120.570 -0.065 0.000 2.151 243 I HA -0.301 3.869 4.170 0.001 0.000 0.243 243 I C 1.871 177.966 176.117 -0.037 0.000 1.080 243 I CA 1.804 63.092 61.300 -0.020 0.000 1.339 243 I CB -0.545 37.482 38.000 0.045 0.000 1.039 243 I HN 0.270 nan 8.210 nan 0.000 0.409 244 D N 0.437 120.818 120.400 -0.032 0.000 2.149 244 D HA -0.093 4.548 4.640 0.001 0.000 0.201 244 D C 1.462 177.728 176.300 -0.056 0.000 0.972 244 D CA 1.173 55.158 54.000 -0.025 0.000 0.835 244 D CB -0.143 40.653 40.800 -0.006 0.000 0.966 244 D HN 0.358 nan 8.370 nan 0.000 0.476 245 N N -0.790 117.851 118.700 -0.098 0.000 2.082 245 N HA 0.033 4.773 4.740 0.001 0.000 0.228 245 N C -0.125 175.283 175.510 -0.169 0.000 1.341 245 N CA -0.052 52.935 53.050 -0.104 0.000 0.873 245 N CB 1.528 39.970 38.487 -0.075 0.000 1.137 245 N HN -0.037 nan 8.380 nan 0.000 0.505 246 K N 1.350 121.579 120.400 -0.285 0.000 2.238 246 K HA 0.488 4.808 4.320 0.001 0.000 0.239 246 K C -2.580 173.778 176.600 -0.404 0.000 0.987 246 K CA -1.935 54.081 56.287 -0.451 0.000 0.857 246 K CB 1.391 33.298 32.500 -0.988 0.000 1.154 246 K HN -0.137 nan 8.250 nan 0.000 0.439 247 P HA 0.237 nan 4.420 nan 0.000 0.280 247 P C -0.453 176.679 177.300 -0.280 0.000 1.386 247 P CA -0.131 62.829 63.100 -0.234 0.000 0.899 247 P CB 0.177 31.802 31.700 -0.125 0.000 1.098 248 L N 3.135 124.145 121.223 -0.355 0.000 2.379 248 L HA 0.540 4.880 4.340 0.001 0.000 0.269 248 L C 0.767 177.298 176.870 -0.566 0.000 1.084 248 L CA -0.216 54.339 54.840 -0.475 0.000 0.802 248 L CB 0.868 42.580 42.059 -0.577 0.000 1.175 248 L HN 0.218 nan 8.230 nan 0.000 0.448 249 T N 1.321 115.475 114.554 -0.666 0.000 2.881 249 T HA 0.589 4.939 4.350 0.001 0.000 0.290 249 T C -0.851 173.389 174.700 -0.766 0.000 1.000 249 T CA -0.370 61.368 62.100 -0.604 0.000 0.978 249 T CB 1.052 69.699 68.868 -0.367 0.000 0.997 249 T HN 0.090 nan 8.240 nan 0.000 0.443 250 F N 1.997 121.764 119.950 -0.304 0.000 2.469 250 F HA 0.505 5.032 4.527 0.001 0.000 0.332 250 F C 0.489 176.231 175.800 -0.096 0.000 1.103 250 F CA -1.115 56.773 58.000 -0.187 0.000 0.979 250 F CB 1.429 40.387 39.000 -0.070 0.000 1.137 250 F HN 0.437 nan 8.300 nan 0.000 0.463 251 D N 1.612 122.016 120.400 0.007 0.000 2.498 251 D HA 0.328 4.969 4.640 0.001 0.000 0.247 251 D C -0.706 175.667 176.300 0.122 0.000 1.070 251 D CA -0.331 53.661 54.000 -0.013 0.000 0.842 251 D CB 2.171 42.785 40.800 -0.310 0.000 1.361 251 D HN 0.635 nan 8.370 nan 0.000 0.484 252 c N 2.155 120.866 118.600 0.186 0.000 2.994 252 c HA 0.098 4.669 4.570 0.001 0.000 0.284 252 c C 2.072 176.283 174.090 0.202 0.000 1.404 252 c CA -0.165 56.312 56.329 0.246 0.000 1.775 252 c CB -1.408 41.236 42.510 0.224 0.000 2.458 252 c HN 0.629 nan 8.230 nan 0.000 0.593 253 S N -0.991 114.828 115.700 0.199 0.000 2.461 253 S HA -0.062 4.408 4.470 0.001 0.000 0.228 253 S C 0.829 175.542 174.600 0.188 0.000 1.005 253 S CA 0.079 58.384 58.200 0.176 0.000 0.942 253 S CB -0.492 62.819 63.200 0.185 0.000 0.776 253 S HN 0.662 nan 8.310 nan 0.000 0.514 254 c N 3.544 122.286 118.600 0.237 0.000 2.648 254 c HA 0.404 4.975 4.570 0.001 0.000 0.415 254 c C 1.101 175.279 174.090 0.147 0.000 1.366 254 c CA -0.372 56.096 56.329 0.231 0.000 1.756 254 c CB -0.340 42.362 42.510 0.321 0.000 2.549 254 c HN 0.372 nan 8.230 nan 0.000 0.597 255 K N 3.839 124.286 120.400 0.078 0.000 2.414 255 K HA 0.166 4.486 4.320 0.001 0.000 0.204 255 K C 0.599 177.159 176.600 -0.066 0.000 1.026 255 K CA 0.012 56.314 56.287 0.025 0.000 1.108 255 K CB 0.076 32.588 32.500 0.021 0.000 0.855 255 K HN 0.723 nan 8.250 nan 0.000 0.517 256 Q N 0.686 120.394 119.800 -0.154 0.000 2.454 256 Q HA 0.031 4.372 4.340 0.001 0.000 0.247 256 Q C 1.290 177.016 176.000 -0.456 0.000 1.028 256 Q CA 0.238 55.782 55.803 -0.432 0.000 0.910 256 Q CB 0.930 29.133 28.738 -0.893 0.000 1.276 256 Q HN 0.198 nan 8.270 nan 0.000 0.489 257 S N 0.324 115.756 115.700 -0.447 0.000 2.522 257 S HA -0.059 4.411 4.470 0.001 0.000 0.227 257 S C 0.722 175.176 174.600 -0.244 0.000 0.986 257 S CA 0.291 58.334 58.200 -0.263 0.000 0.929 257 S CB -0.322 62.791 63.200 -0.146 0.000 0.769 257 S HN 0.507 nan 8.310 nan 0.000 0.529 258 Y N -1.100 119.172 120.300 -0.046 0.000 2.421 258 Y HA 0.681 5.231 4.550 0.000 0.000 0.366 258 Y C 1.161 177.021 175.900 -0.067 0.000 1.360 258 Y CA -1.978 56.088 58.100 -0.057 0.000 1.663 258 Y CB -0.487 37.978 38.460 0.009 0.000 1.677 258 Y HN -0.092 nan 8.280 nan 0.000 0.584 259 F N 0.176 120.295 119.950 0.281 0.000 2.179 259 F HA 0.463 4.990 4.527 0.000 0.000 0.292 259 F C 1.076 176.976 175.800 0.167 0.000 1.089 259 F CA 1.330 59.422 58.000 0.153 0.000 1.295 259 F CB 0.014 39.036 39.000 0.037 0.000 1.041 259 F HN 0.706 nan 8.300 nan 0.000 0.487 260 A N -1.502 121.556 122.820 0.398 0.000 2.490 260 A HA 0.570 4.890 4.320 0.001 0.000 0.292 260 A C -2.081 175.666 177.584 0.273 0.000 1.047 260 A CA -0.571 51.602 52.037 0.227 0.000 0.632 260 A CB 0.473 19.529 19.000 0.094 0.000 1.323 260 A HN 0.271 nan 8.150 nan 0.000 0.448 261 Y N -2.048 118.330 120.300 0.130 0.000 2.656 261 Y HA 0.814 5.364 4.550 0.001 0.000 0.334 261 Y C -0.791 175.130 175.900 0.035 0.000 1.179 261 Y CA -0.882 57.207 58.100 -0.018 0.000 1.050 261 Y CB 1.056 39.420 38.460 -0.159 0.000 1.308 261 Y HN 1.864 nan 8.280 nan 0.000 0.456 262 V N -1.143 118.820 119.914 0.083 0.000 3.114 262 V HA 0.643 4.764 4.120 0.001 0.000 0.308 262 V C -2.076 173.904 176.094 -0.191 0.000 1.168 262 V CA -1.344 60.983 62.300 0.047 0.000 1.015 262 V CB 2.007 33.740 31.823 -0.150 0.000 1.050 262 V HN 0.829 nan 8.190 nan 0.000 0.433 263 Y N 2.556 123.005 120.300 0.248 0.000 2.367 263 Y HA 0.520 5.070 4.550 0.001 0.000 0.342 263 Y C -1.845 174.144 175.900 0.149 0.000 0.979 263 Y CA -2.126 56.057 58.100 0.138 0.000 1.161 263 Y CB 1.696 40.251 38.460 0.159 0.000 1.155 263 Y HN 0.461 nan 8.280 nan 0.000 0.503 264 P HA -0.165 nan 4.420 nan 0.000 0.223 264 P C 0.468 177.913 177.300 0.240 0.000 1.144 264 P CA 1.526 64.683 63.100 0.095 0.000 0.783 264 P CB 0.227 31.911 31.700 -0.027 0.000 0.771 265 D N -2.007 118.510 120.400 0.196 0.000 2.340 265 D HA -0.037 4.603 4.640 0.001 0.000 0.217 265 D C 0.398 176.745 176.300 0.079 0.000 1.081 265 D CA 0.252 54.316 54.000 0.107 0.000 0.842 265 D CB -0.591 40.242 40.800 0.055 0.000 0.934 265 D HN 0.187 nan 8.370 nan 0.000 0.511 266 Q N 1.332 121.240 119.800 0.179 0.000 2.943 266 Q HA 0.269 4.609 4.340 0.001 0.000 0.327 266 Q C -2.534 173.381 176.000 -0.141 0.000 0.937 266 Q CA -1.707 54.138 55.803 0.069 0.000 0.914 266 Q CB 1.817 30.653 28.738 0.163 0.000 1.339 266 Q HN 0.220 nan 8.270 nan 0.000 0.417 267 P HA -0.025 nan 4.420 nan 0.000 0.275 267 P C -0.961 175.825 177.300 -0.858 0.000 1.227 267 P CA 0.014 62.237 63.100 -1.462 0.000 0.781 267 P CB 0.511 31.153 31.700 -1.762 0.000 0.906 268 Y N 0.954 120.873 120.300 -0.635 0.000 2.553 268 Y HA 0.344 4.894 4.550 0.001 0.000 0.369 268 Y C 1.013 176.586 175.900 -0.545 0.000 0.964 268 Y CA -0.561 56.957 58.100 -0.970 0.000 1.156 268 Y CB 0.815 38.897 38.460 -0.631 0.000 1.218 268 Y HN 0.189 nan 8.280 nan 0.000 0.630 269 K N 1.483 121.746 120.400 -0.228 0.000 2.211 269 K HA 0.656 4.976 4.320 0.001 0.000 0.275 269 K C -1.229 175.398 176.600 0.046 0.000 1.024 269 K CA -0.489 55.700 56.287 -0.163 0.000 0.887 269 K CB 0.944 33.353 32.500 -0.152 0.000 1.084 269 K HN 0.171 nan 8.250 nan 0.000 0.463 270 V N 5.654 125.479 119.914 -0.149 0.000 2.487 270 V HA 0.298 4.419 4.120 0.001 0.000 0.298 270 V C -1.232 174.757 176.094 -0.175 0.000 1.028 270 V CA -0.807 61.501 62.300 0.014 0.000 0.860 270 V CB 1.155 33.067 31.823 0.149 0.000 0.991 270 V HN 0.658 nan 8.190 nan 0.000 0.427 271 Y N 4.883 125.037 120.300 -0.243 0.000 2.353 271 Y HA 0.512 5.062 4.550 0.001 0.000 0.340 271 Y C -0.001 175.709 175.900 -0.317 0.000 0.972 271 Y CA -0.983 56.883 58.100 -0.391 0.000 1.157 271 Y CB 1.118 38.941 38.460 -1.061 0.000 1.157 271 Y HN 0.317 nan 8.280 nan 0.000 0.495 272 L N 3.562 124.725 121.223 -0.099 0.000 2.350 272 L HA 0.395 4.736 4.340 0.001 0.000 0.275 272 L C 0.225 177.132 176.870 0.061 0.000 1.099 272 L CA -0.470 54.248 54.840 -0.203 0.000 0.808 272 L CB 0.537 42.189 42.059 -0.678 0.000 1.149 272 L HN 0.776 nan 8.230 nan 0.000 0.442 273 c N 1.112 119.771 118.600 0.100 0.000 3.017 273 c HA 0.367 4.938 4.570 0.001 0.000 0.380 273 c C 2.019 176.214 174.090 0.175 0.000 1.583 273 c CA -0.823 55.604 56.329 0.163 0.000 1.616 273 c CB 1.809 44.401 42.510 0.137 0.000 2.145 273 c HN 0.825 nan 8.230 nan 0.000 0.466 274 K N 0.668 121.131 120.400 0.106 0.000 2.074 274 K HA -0.146 4.175 4.320 0.001 0.000 0.209 274 K C 1.950 178.548 176.600 -0.003 0.000 1.048 274 K CA 1.915 58.272 56.287 0.117 0.000 0.926 274 K CB -0.376 32.128 32.500 0.007 0.000 0.713 274 K HN 0.503 nan 8.250 nan 0.000 0.444 275 S N 0.691 116.253 115.700 -0.229 0.000 2.447 275 S HA -0.111 4.359 4.470 0.001 0.000 0.233 275 S C 1.483 175.819 174.600 -0.439 0.000 1.006 275 S CA 0.709 58.561 58.200 -0.580 0.000 0.957 275 S CB -0.273 62.072 63.200 -1.425 0.000 0.773 275 S HN 0.279 nan 8.310 nan 0.000 0.507 276 F N 1.098 120.843 119.950 -0.342 0.000 2.102 276 F HA -0.108 4.420 4.527 0.001 0.000 0.298 276 F C 1.658 177.231 175.800 -0.379 0.000 1.105 276 F CA 1.302 59.101 58.000 -0.335 0.000 1.239 276 F CB -0.424 38.227 39.000 -0.582 0.000 0.991 276 F HN 0.239 nan 8.300 nan 0.000 0.474 277 W N 0.269 121.615 121.300 0.076 0.000 2.436 277 W HA -0.112 4.549 4.660 0.000 0.000 0.284 277 W C 2.640 179.093 176.519 -0.111 0.000 1.225 277 W CA 1.424 58.758 57.345 -0.018 0.000 1.271 277 W CB -0.997 28.498 29.460 0.059 0.000 1.114 277 W HN 0.064 nan 8.180 nan 0.000 0.559 278 T N -2.020 112.571 114.554 0.062 0.000 3.085 278 T HA 0.316 4.667 4.350 0.001 0.000 0.263 278 T C 0.898 175.560 174.700 -0.064 0.000 1.127 278 T CA 0.320 62.413 62.100 -0.012 0.000 1.103 278 T CB -0.505 68.337 68.868 -0.044 0.000 0.921 278 T HN 0.013 nan 8.240 nan 0.000 0.510 279 A N 3.325 126.066 122.820 -0.132 0.000 2.351 279 A HA 0.607 4.928 4.320 0.001 0.000 0.257 279 A C -1.884 175.624 177.584 -0.126 0.000 1.087 279 A CA -1.734 50.249 52.037 -0.089 0.000 0.798 279 A CB 0.204 19.175 19.000 -0.049 0.000 1.033 279 A HN 0.326 nan 8.150 nan 0.000 0.488 280 P HA 0.154 nan 4.420 nan 0.000 0.274 280 P C 0.712 177.942 177.300 -0.117 0.000 1.256 280 P CA -0.310 62.747 63.100 -0.072 0.000 0.795 280 P CB 0.724 32.403 31.700 -0.035 0.000 1.038 281 V N -0.452 119.405 119.914 -0.096 0.000 2.488 281 V HA -0.033 4.087 4.120 0.001 0.000 0.246 281 V C 1.441 177.489 176.094 -0.078 0.000 1.046 281 V CA 2.260 64.494 62.300 -0.111 0.000 1.053 281 V CB -0.977 30.808 31.823 -0.063 0.000 0.679 281 V HN 0.786 nan 8.190 nan 0.000 0.458 282 T N -2.794 111.730 114.554 -0.050 0.000 2.887 282 T HA 0.781 5.132 4.350 0.001 0.000 0.292 282 T C 0.012 174.695 174.700 -0.028 0.000 1.087 282 T CA -0.140 61.940 62.100 -0.034 0.000 1.009 282 T CB 2.277 71.131 68.868 -0.023 0.000 1.203 282 T HN 0.999 nan 8.240 nan 0.000 0.518 283 G N 0.468 109.254 108.800 -0.023 0.000 2.396 283 G HA2 0.133 4.093 3.960 0.001 0.000 0.254 283 G HA3 0.133 4.093 3.960 0.001 0.000 0.254 283 G C -0.499 174.395 174.900 -0.010 0.000 1.248 283 G CA -0.502 44.588 45.100 -0.017 0.000 1.033 283 G HN 1.068 nan 8.290 nan 0.000 0.502 284 S N 1.322 117.020 115.700 -0.004 0.000 2.531 284 S HA 0.453 4.923 4.470 0.001 0.000 0.279 284 S C 0.266 174.889 174.600 0.039 0.000 1.305 284 S CA 0.788 58.992 58.200 0.008 0.000 1.058 284 S CB 0.696 63.879 63.200 -0.029 0.000 0.899 284 S HN 0.842 nan 8.310 nan 0.000 0.493 285 D N 1.710 122.154 120.400 0.074 0.000 2.697 285 D HA -0.130 4.510 4.640 0.001 0.000 0.238 285 D C 0.084 176.394 176.300 0.016 0.000 1.152 285 D CA 1.065 55.053 54.000 -0.020 0.000 0.666 285 D CB -1.373 39.421 40.800 -0.011 0.000 1.037 285 D HN 0.604 nan 8.370 nan 0.000 0.423 286 S N -1.624 114.065 115.700 -0.019 0.000 2.722 286 S HA 0.549 5.020 4.470 0.001 0.000 0.292 286 S C 1.388 175.936 174.600 -0.087 0.000 1.135 286 S CA -0.911 57.264 58.200 -0.041 0.000 1.003 286 S CB 2.578 65.752 63.200 -0.043 0.000 1.067 286 S HN 0.167 nan 8.310 nan 0.000 0.546 287 R N 0.522 120.875 120.500 -0.245 0.000 2.094 287 R HA -0.139 4.202 4.340 0.001 0.000 0.239 287 R C 2.587 178.882 176.300 -0.009 0.000 1.137 287 R CA 1.667 57.522 56.100 -0.408 0.000 0.943 287 R CB -1.186 28.670 30.300 -0.740 0.000 0.850 287 R HN 0.824 nan 8.270 nan 0.000 0.433 288 A N 0.759 123.562 122.820 -0.029 0.000 1.873 288 A HA -0.150 4.171 4.320 0.001 0.000 0.218 288 A C 2.447 180.061 177.584 0.049 0.000 1.193 288 A CA 1.992 54.048 52.037 0.031 0.000 0.629 288 A CB -1.406 17.601 19.000 0.011 0.000 0.826 288 A HN 0.511 nan 8.150 nan 0.000 0.447 289 G N -1.695 107.111 108.800 0.010 0.000 2.432 289 G HA2 -0.121 3.840 3.960 0.001 0.000 0.219 289 G HA3 -0.121 3.840 3.960 0.001 0.000 0.219 289 G C 1.509 176.409 174.900 -0.001 0.000 1.135 289 G CA 1.611 46.706 45.100 -0.008 0.000 0.767 289 G HN 0.448 nan 8.290 nan 0.000 0.550 290 T N 1.085 115.654 114.554 0.026 0.000 2.821 290 T HA -0.008 4.342 4.350 0.001 0.000 0.267 290 T C 2.367 177.140 174.700 0.121 0.000 1.046 290 T CA 0.744 62.873 62.100 0.048 0.000 1.139 290 T CB -0.106 68.899 68.868 0.228 0.000 0.871 290 T HN 0.265 nan 8.240 nan 0.000 0.454 291 I N 0.610 121.281 120.570 0.168 0.000 2.252 291 I HA -0.131 4.039 4.170 0.001 0.000 0.245 291 I C 2.412 178.617 176.117 0.148 0.000 1.102 291 I CA 0.754 62.169 61.300 0.191 0.000 1.385 291 I CB -0.331 37.798 38.000 0.215 0.000 1.064 291 I HN 0.081 nan 8.210 nan 0.000 0.414 292 V N 0.516 120.497 119.914 0.112 0.000 2.287 292 V HA -0.372 3.749 4.120 0.001 0.000 0.248 292 V C 2.458 178.550 176.094 -0.004 0.000 1.053 292 V CA 2.496 64.843 62.300 0.078 0.000 1.027 292 V CB -0.947 30.941 31.823 0.108 0.000 0.646 292 V HN 0.524 nan 8.190 nan 0.000 0.447 293 H N 0.261 119.247 119.070 -0.140 0.000 2.289 293 H HA -0.251 4.306 4.556 0.001 0.000 0.296 293 H C 2.378 177.490 175.328 -0.360 0.000 1.091 293 H CA 3.069 58.952 56.048 -0.275 0.000 1.274 293 H CB -0.069 29.547 29.762 -0.244 0.000 1.364 293 H HN 0.450 nan 8.280 nan 0.000 0.490 294 Q N 0.912 120.762 119.800 0.085 0.000 2.046 294 Q HA -0.016 4.325 4.340 0.001 0.000 0.200 294 Q C 2.580 178.491 176.000 -0.147 0.000 0.975 294 Q CA 1.411 57.243 55.803 0.049 0.000 0.836 294 Q CB -0.941 27.873 28.738 0.127 0.000 0.896 294 Q HN 0.658 nan 8.270 nan 0.000 0.428 295 L N 1.555 122.786 121.223 0.014 0.000 2.127 295 L HA -0.174 4.166 4.340 0.001 0.000 0.211 295 L C 2.890 179.750 176.870 -0.015 0.000 1.089 295 L CA 1.631 56.572 54.840 0.169 0.000 0.757 295 L CB -0.326 41.853 42.059 0.200 0.000 0.899 295 L HN 0.659 nan 8.230 nan 0.000 0.434 296 S N -2.032 113.512 115.700 -0.260 0.000 2.474 296 S HA -0.170 4.301 4.470 0.001 0.000 0.235 296 S C 1.847 176.222 174.600 -0.376 0.000 0.997 296 S CA 0.555 58.516 58.200 -0.398 0.000 0.949 296 S CB -0.446 62.358 63.200 -0.660 0.000 0.766 296 S HN 0.456 nan 8.310 nan 0.000 0.517 297 H N 0.546 119.391 119.070 -0.375 0.000 2.462 297 H HA 0.276 4.832 4.556 0.001 0.000 0.292 297 H C -0.049 175.089 175.328 -0.318 0.000 1.049 297 H CA -0.082 55.733 56.048 -0.389 0.000 1.334 297 H CB -0.519 28.962 29.762 -0.467 0.000 1.404 297 H HN 0.428 nan 8.280 nan 0.000 0.544 298 F N 1.938 121.905 119.950 0.029 0.000 2.607 298 F HA -0.051 4.476 4.527 0.001 0.000 0.374 298 F C 1.784 177.548 175.800 -0.059 0.000 1.104 298 F CA -0.147 57.832 58.000 -0.035 0.000 1.296 298 F CB 0.356 39.291 39.000 -0.109 0.000 1.085 298 F HN -0.024 nan 8.300 nan 0.000 0.584 299 N N 1.305 120.082 118.700 0.129 0.000 2.192 299 N HA -0.149 4.591 4.740 0.001 0.000 0.188 299 N C 1.753 177.281 175.510 0.029 0.000 1.013 299 N CA 1.653 54.730 53.050 0.044 0.000 0.863 299 N CB -0.347 38.154 38.487 0.025 0.000 0.990 299 N HN 0.509 nan 8.380 nan 0.000 0.430 300 V N -2.603 117.327 119.914 0.026 0.000 3.646 300 V HA 0.151 4.271 4.120 0.001 0.000 0.277 300 V C 1.458 177.597 176.094 0.074 0.000 1.274 300 V CA 0.240 62.550 62.300 0.016 0.000 1.164 300 V CB -0.282 31.516 31.823 -0.041 0.000 0.926 300 V HN -0.086 nan 8.190 nan 0.000 0.442 301 V N 0.258 120.230 119.914 0.096 0.000 3.669 301 V HA 0.590 4.710 4.120 0.001 0.000 0.203 301 V C 2.197 178.283 176.094 -0.012 0.000 1.149 301 V CA 0.997 63.350 62.300 0.088 0.000 1.346 301 V CB 0.060 31.985 31.823 0.171 0.000 1.510 301 V HN 0.429 nan 8.190 nan 0.000 0.506 302 A N -1.117 121.658 122.820 -0.075 0.000 2.340 302 A HA 0.524 4.845 4.320 0.001 0.000 0.213 302 A C 1.629 179.131 177.584 -0.138 0.000 1.299 302 A CA 0.962 52.905 52.037 -0.157 0.000 0.994 302 A CB 0.615 19.411 19.000 -0.341 0.000 1.132 302 A HN 1.617 nan 8.150 nan 0.000 0.519 303 G N 1.261 110.005 108.800 -0.093 0.000 2.198 303 G HA2 -0.227 3.734 3.960 0.001 0.000 0.260 303 G HA3 -0.227 3.734 3.960 0.001 0.000 0.260 303 G C 0.467 175.317 174.900 -0.082 0.000 1.025 303 G CA 0.978 46.039 45.100 -0.064 0.000 0.769 303 G HN 1.509 nan 8.290 nan 0.000 0.507 304 T N -1.828 112.645 114.554 -0.136 0.000 2.813 304 T HA 0.532 4.882 4.350 0.001 0.000 0.297 304 T C 0.032 174.753 174.700 0.036 0.000 1.036 304 T CA 0.038 62.062 62.100 -0.126 0.000 1.044 304 T CB 2.023 70.685 68.868 -0.343 0.000 0.993 304 T HN 0.162 nan 8.240 nan 0.000 0.535 305 D N 0.173 120.566 120.400 -0.012 0.000 2.442 305 D HA 0.356 4.996 4.640 0.001 0.000 0.254 305 D C -0.806 175.498 176.300 0.006 0.000 1.069 305 D CA -0.561 53.427 54.000 -0.020 0.000 1.017 305 D CB 1.093 41.858 40.800 -0.058 0.000 1.172 305 D HN 0.557 nan 8.370 nan 0.000 0.561 306 D N 0.897 121.266 120.400 -0.052 0.000 2.493 306 D HA 0.235 4.875 4.640 0.001 0.000 0.235 306 D C 0.766 176.904 176.300 -0.269 0.000 1.117 306 D CA -0.144 53.773 54.000 -0.139 0.000 0.930 306 D CB 0.599 41.387 40.800 -0.021 0.000 1.010 306 D HN 0.168 nan 8.370 nan 0.000 0.514 307 L N 0.217 121.294 121.223 -0.243 0.000 2.529 307 L HA 0.362 4.703 4.340 0.001 0.000 0.223 307 L C 1.189 177.916 176.870 -0.238 0.000 1.113 307 L CA -0.051 54.676 54.840 -0.187 0.000 0.861 307 L CB 0.353 42.352 42.059 -0.100 0.000 1.012 307 L HN 0.248 nan 8.230 nan 0.000 0.461 308 G N -1.390 107.167 108.800 -0.404 0.000 2.556 308 G HA2 0.457 4.417 3.960 0.001 0.000 0.294 308 G HA3 0.457 4.417 3.960 0.001 0.000 0.294 308 G C -2.161 172.501 174.900 -0.396 0.000 1.516 308 G CA -0.467 44.440 45.100 -0.322 0.000 0.824 308 G HN -0.215 nan 8.290 nan 0.000 0.535 309 Y N -0.021 120.338 120.300 0.098 0.000 2.409 309 Y HA 0.744 5.295 4.550 0.001 0.000 0.343 309 Y C 0.693 176.687 175.900 0.157 0.000 0.973 309 Y CA -0.082 58.090 58.100 0.121 0.000 1.064 309 Y CB 2.441 40.958 38.460 0.095 0.000 1.207 309 Y HN 1.686 nan 8.280 nan 0.000 0.452 310 G N 2.101 111.148 108.800 0.411 0.000 2.697 310 G HA2 -0.152 3.809 3.960 0.001 0.000 0.686 310 G HA3 -0.152 3.809 3.960 0.001 0.000 0.686 310 G C 0.029 175.061 174.900 0.221 0.000 1.179 310 G CA -0.763 44.509 45.100 0.288 0.000 0.765 310 G HN 0.597 nan 8.290 nan 0.000 0.649 311 Q N 0.445 120.139 119.800 -0.176 0.000 2.077 311 Q HA -0.194 4.147 4.340 0.001 0.000 0.206 311 Q C 3.144 179.199 176.000 0.093 0.000 0.989 311 Q CA 2.537 58.194 55.803 -0.243 0.000 0.853 311 Q CB -0.164 28.368 28.738 -0.343 0.000 0.907 311 Q HN 1.124 nan 8.270 nan 0.000 0.418 312 A N 1.350 124.197 122.820 0.046 0.000 1.883 312 A HA -0.279 4.041 4.320 0.001 0.000 0.217 312 A C 1.804 179.431 177.584 0.070 0.000 1.186 312 A CA 1.935 53.999 52.037 0.045 0.000 0.624 312 A CB -0.910 18.108 19.000 0.030 0.000 0.822 312 A HN 0.454 nan 8.150 nan 0.000 0.444 313 N N -0.096 118.665 118.700 0.101 0.000 2.069 313 N HA -0.109 4.631 4.740 0.001 0.000 0.191 313 N C 1.762 177.342 175.510 0.116 0.000 1.031 313 N CA 1.974 55.084 53.050 0.100 0.000 0.852 313 N CB -0.321 38.234 38.487 0.113 0.000 1.018 313 N HN 0.383 nan 8.380 nan 0.000 0.423 314 A N 0.628 123.576 122.820 0.212 0.000 1.908 314 A HA -0.130 4.191 4.320 0.001 0.000 0.218 314 A C 2.202 179.905 177.584 0.199 0.000 1.181 314 A CA 1.326 53.530 52.037 0.278 0.000 0.627 314 A CB -0.520 18.812 19.000 0.554 0.000 0.818 314 A HN 0.360 nan 8.150 nan 0.000 0.445 315 R N -0.841 119.734 120.500 0.125 0.000 2.092 315 R HA -0.133 4.207 4.340 0.001 0.000 0.231 315 R C 2.195 178.454 176.300 -0.069 0.000 1.119 315 R CA 1.405 57.433 56.100 -0.120 0.000 0.970 315 R CB -0.421 29.744 30.300 -0.225 0.000 0.864 315 R HN 0.689 nan 8.270 nan 0.000 0.440 316 N N 0.877 119.569 118.700 -0.012 0.000 2.084 316 N HA -0.179 4.562 4.740 0.001 0.000 0.190 316 N C 1.623 177.132 175.510 -0.001 0.000 1.030 316 N CA 0.999 54.044 53.050 -0.007 0.000 0.849 316 N CB -0.127 38.366 38.487 0.011 0.000 1.012 316 N HN 0.013 nan 8.380 nan 0.000 0.423 317 L N 0.560 121.793 121.223 0.017 0.000 2.042 317 L HA 0.001 4.341 4.340 0.001 0.000 0.210 317 L C 2.235 179.112 176.870 0.012 0.000 1.076 317 L CA 1.857 56.708 54.840 0.019 0.000 0.749 317 L CB -1.199 40.878 42.059 0.030 0.000 0.893 317 L HN 0.315 nan 8.230 nan 0.000 0.432 318 A N -1.112 121.704 122.820 -0.007 0.000 1.902 318 A HA -0.231 4.089 4.320 0.001 0.000 0.217 318 A C 2.350 179.922 177.584 -0.020 0.000 1.181 318 A CA 1.783 53.803 52.037 -0.030 0.000 0.623 318 A CB -0.450 18.481 19.000 -0.115 0.000 0.818 318 A HN 0.403 nan 8.150 nan 0.000 0.443 319 K N -0.964 119.416 120.400 -0.034 0.000 2.097 319 K HA -0.116 4.205 4.320 0.001 0.000 0.206 319 K C 2.153 178.754 176.600 0.002 0.000 1.049 319 K CA 1.854 58.129 56.287 -0.020 0.000 0.933 319 K CB -0.240 32.240 32.500 -0.033 0.000 0.717 319 K HN 0.764 nan 8.250 nan 0.000 0.442 320 T N -2.736 111.821 114.554 0.004 0.000 3.023 320 T HA 0.015 4.365 4.350 0.001 0.000 0.249 320 T C 0.484 175.194 174.700 0.017 0.000 1.050 320 T CA 0.166 62.273 62.100 0.010 0.000 1.088 320 T CB 0.427 69.300 68.868 0.008 0.000 0.946 320 T HN -0.129 nan 8.240 nan 0.000 0.480 321 D N 1.351 121.763 120.400 0.021 0.000 2.668 321 D HA 0.316 4.956 4.640 0.001 0.000 0.247 321 D C -2.445 173.877 176.300 0.037 0.000 1.268 321 D CA -1.777 52.239 54.000 0.025 0.000 0.842 321 D CB 1.687 42.498 40.800 0.019 0.000 1.399 321 D HN -0.059 nan 8.370 nan 0.000 0.530 322 P HA -0.123 nan 4.420 nan 0.000 0.218 322 P C 1.721 179.066 177.300 0.074 0.000 1.148 322 P CA 0.525 63.668 63.100 0.072 0.000 0.822 322 P CB 0.590 32.343 31.700 0.089 0.000 0.784 323 V N 0.125 120.069 119.914 0.049 0.000 2.407 323 V HA -0.246 3.875 4.120 0.001 0.000 0.248 323 V C 2.289 178.407 176.094 0.040 0.000 1.055 323 V CA 1.844 64.165 62.300 0.037 0.000 1.049 323 V CB -0.966 30.869 31.823 0.021 0.000 0.662 323 V HN 0.186 nan 8.190 nan 0.000 0.455 324 K N 0.070 120.492 120.400 0.037 0.000 2.062 324 K HA -0.021 4.300 4.320 0.001 0.000 0.205 324 K C 2.356 178.989 176.600 0.055 0.000 1.051 324 K CA 1.218 57.523 56.287 0.030 0.000 0.941 324 K CB -0.410 32.099 32.500 0.015 0.000 0.719 324 K HN 0.443 nan 8.250 nan 0.000 0.440 325 A N 1.639 124.504 122.820 0.076 0.000 1.892 325 A HA -0.201 4.119 4.320 0.001 0.000 0.218 325 A C 2.062 179.789 177.584 0.238 0.000 1.188 325 A CA 1.425 53.530 52.037 0.114 0.000 0.631 325 A CB -0.631 18.427 19.000 0.097 0.000 0.822 325 A HN 0.252 nan 8.150 nan 0.000 0.447 326 L N -0.066 121.295 121.223 0.231 0.000 2.353 326 L HA -0.048 4.293 4.340 0.001 0.000 0.220 326 L C 1.335 178.317 176.870 0.186 0.000 1.133 326 L CA 2.066 56.997 54.840 0.152 0.000 0.798 326 L CB -0.739 41.317 42.059 -0.004 0.000 0.922 326 L HN 0.462 nan 8.230 nan 0.000 0.445 327 N N -0.602 118.171 118.700 0.122 0.000 2.251 327 N HA 0.025 4.765 4.740 0.001 0.000 0.217 327 N C -0.457 175.070 175.510 0.029 0.000 1.124 327 N CA -0.097 52.987 53.050 0.056 0.000 0.843 327 N CB -0.156 38.338 38.487 0.011 0.000 1.024 327 N HN 0.300 nan 8.380 nan 0.000 0.501 328 N N -0.514 118.242 118.700 0.093 0.000 2.392 328 N HA 0.436 5.177 4.740 0.001 0.000 0.283 328 N C 0.624 176.107 175.510 -0.046 0.000 1.003 328 N CA -0.266 52.778 53.050 -0.010 0.000 0.892 328 N CB 1.522 40.000 38.487 -0.016 0.000 1.193 328 N HN 0.045 nan 8.380 nan 0.000 0.487 329 A N 2.902 125.537 122.820 -0.309 0.000 1.883 329 A HA -0.172 4.149 4.320 0.001 0.000 0.217 329 A C 1.511 178.772 177.584 -0.537 0.000 1.186 329 A CA 1.699 53.328 52.037 -0.680 0.000 0.624 329 A CB -0.533 17.578 19.000 -1.481 0.000 0.822 329 A HN 0.769 nan 8.150 nan 0.000 0.444 330 D N -0.125 120.044 120.400 -0.384 0.000 2.144 330 D HA -0.112 4.529 4.640 0.001 0.000 0.199 330 D C 1.819 177.778 176.300 -0.568 0.000 0.984 330 D CA 0.916 54.640 54.000 -0.461 0.000 0.834 330 D CB -0.426 40.231 40.800 -0.239 0.000 0.955 330 D HN 0.525 nan 8.370 nan 0.000 0.465 331 N N -0.155 118.409 118.700 -0.226 0.000 2.104 331 N HA -0.163 4.577 4.740 0.001 0.000 0.190 331 N C 1.595 176.920 175.510 -0.308 0.000 1.024 331 N CA 0.905 53.824 53.050 -0.218 0.000 0.853 331 N CB -0.209 38.179 38.487 -0.165 0.000 1.008 331 N HN 0.381 nan 8.380 nan 0.000 0.424 332 H N 1.014 120.008 119.070 -0.127 0.000 2.321 332 H HA -0.073 4.483 4.556 0.001 0.000 0.300 332 H C 2.081 177.431 175.328 0.037 0.000 1.087 332 H CA 1.403 57.510 56.048 0.097 0.000 1.319 332 H CB -0.245 29.408 29.762 -0.180 0.000 1.379 332 H HN 0.361 nan 8.280 nan 0.000 0.501 333 E N 0.109 120.225 120.200 -0.140 0.000 2.086 333 E HA -0.264 4.086 4.350 0.001 0.000 0.200 333 E C 1.325 177.705 176.600 -0.367 0.000 1.012 333 E CA 1.565 57.804 56.400 -0.268 0.000 0.812 333 E CB -0.143 29.284 29.700 -0.454 0.000 0.743 333 E HN 0.507 nan 8.360 nan 0.000 0.453 334 Y N -0.751 119.226 120.300 -0.538 0.000 2.373 334 Y HA -0.064 4.486 4.550 0.001 0.000 0.293 334 Y C 1.985 177.165 175.900 -1.201 0.000 1.129 334 Y CA 0.763 58.229 58.100 -1.057 0.000 1.226 334 Y CB -0.832 36.462 38.460 -1.943 0.000 1.000 334 Y HN 0.195 nan 8.280 nan 0.000 0.549 335 F N 0.618 120.010 119.950 -0.931 0.000 2.102 335 F HA -0.170 4.358 4.527 0.000 0.000 0.298 335 F C 2.317 177.939 175.800 -0.296 0.000 1.105 335 F CA 1.562 59.258 58.000 -0.507 0.000 1.239 335 F CB -0.408 38.489 39.000 -0.171 0.000 0.991 335 F HN -0.031 nan 8.300 nan 0.000 0.474 336 A N 0.036 122.799 122.820 -0.096 0.000 1.898 336 A HA -0.152 4.168 4.320 0.001 0.000 0.216 336 A C 2.076 179.547 177.584 -0.188 0.000 1.181 336 A CA 1.670 53.615 52.037 -0.154 0.000 0.620 336 A CB -0.850 18.224 19.000 0.123 0.000 0.819 336 A HN 0.551 nan 8.150 nan 0.000 0.442 337 E N -0.804 119.303 120.200 -0.155 0.000 2.110 337 E HA -0.187 4.163 4.350 0.001 0.000 0.193 337 E C 0.375 176.894 176.600 -0.136 0.000 0.988 337 E CA 0.483 56.816 56.400 -0.112 0.000 0.804 337 E CB -0.165 29.500 29.700 -0.058 0.000 0.745 337 E HN 0.577 nan 8.360 nan 0.000 0.458 338 N N 0.995 119.575 118.700 -0.199 0.000 2.707 338 N HA -0.148 4.592 4.740 0.001 0.000 0.253 338 N C -1.707 173.771 175.510 -0.053 0.000 0.998 338 N CA 1.055 54.018 53.050 -0.145 0.000 0.751 338 N CB -0.955 37.380 38.487 -0.255 0.000 0.920 338 N HN -0.032 nan 8.380 nan 0.000 0.539 339 T N 1.728 116.269 114.554 -0.021 0.000 2.847 339 T HA 0.437 4.788 4.350 0.001 0.000 0.291 339 T C -2.376 172.337 174.700 0.022 0.000 0.998 339 T CA -0.985 61.111 62.100 -0.007 0.000 0.967 339 T CB 2.179 71.034 68.868 -0.021 0.000 0.954 339 T HN 0.090 nan 8.240 nan 0.000 0.441 340 P HA 0.413 nan 4.420 nan 0.000 0.272 340 P C 0.056 177.369 177.300 0.021 0.000 1.230 340 P CA -0.360 62.749 63.100 0.016 0.000 0.788 340 P CB 0.482 32.189 31.700 0.013 0.000 0.949 341 S N 0.000 115.703 115.700 0.004 0.000 2.498 341 S HA 0.000 4.470 4.470 0.001 0.000 0.327 341 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 341 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 341 S HN 0.000 nan 8.310 nan 0.000 0.517