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 3ku0_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLDTVSFSTK GATYITYVNF LNELRVKLKP EGNSHGIPLL RKKcDDPGKc DATA SEQUENCE FVLVALSNDN GQLAEIAIDV TSVYVVGYQV RNRSYFFKDA PDAAYEGLFK DATA SEQUENCE NTIKTRLHFG GSYPSLEGEK AYRETTDLGI EPLRIGIKKL DENAIDNYKP DATA SEQUENCE TEIASSLLVV IQMVSEAARF TFIENQIRNN FQQRIRPANN TISLENKWGK DATA SEQUENCE LSFQIRTSGA NGMFSEAVEL ERANGKKYYV TAVDQVKPKI ALLKFVDKDP DATA SEQUENCE K 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 1 G C 0.000 174.919 174.900 0.032 0.000 0.946 1 G CA 0.000 45.114 45.100 0.023 0.000 0.502 2 L N -0.096 121.151 121.223 0.039 0.000 2.376 2 L HA 0.665 5.005 4.340 0.001 0.000 0.267 2 L C -0.041 176.861 176.870 0.053 0.000 1.035 2 L CA -1.242 53.631 54.840 0.055 0.000 0.800 2 L CB 1.065 43.168 42.059 0.072 0.000 1.290 2 L HN 0.083 nan 8.230 nan 0.000 0.462 3 D N -0.054 120.381 120.400 0.060 0.000 2.294 3 D HA 0.436 5.077 4.640 0.001 0.000 0.250 3 D C -0.578 175.768 176.300 0.076 0.000 1.058 3 D CA 0.131 54.165 54.000 0.057 0.000 0.950 3 D CB 1.930 42.759 40.800 0.048 0.000 1.158 3 D HN 0.647 nan 8.370 nan 0.000 0.453 4 T N -2.090 112.511 114.554 0.079 0.000 2.906 4 T HA 0.678 5.028 4.350 0.001 0.000 0.295 4 T C -0.656 174.113 174.700 0.115 0.000 1.061 4 T CA -0.758 61.403 62.100 0.102 0.000 1.000 4 T CB 1.442 70.366 68.868 0.094 0.000 1.103 4 T HN 0.056 nan 8.240 nan 0.000 0.486 5 V N 1.327 121.337 119.914 0.160 0.000 2.841 5 V HA 0.733 4.854 4.120 0.001 0.000 0.310 5 V C -0.337 175.916 176.094 0.265 0.000 1.090 5 V CA -0.843 61.588 62.300 0.219 0.000 0.930 5 V CB 2.275 34.252 31.823 0.256 0.000 1.014 5 V HN 1.133 nan 8.190 nan 0.000 0.425 6 S N 3.092 118.941 115.700 0.249 0.000 2.568 6 S HA 0.863 5.334 4.470 0.001 0.000 0.302 6 S C -1.284 173.397 174.600 0.136 0.000 1.082 6 S CA -0.443 57.852 58.200 0.160 0.000 1.009 6 S CB 1.842 65.094 63.200 0.087 0.000 1.069 6 S HN 0.655 nan 8.310 nan 0.000 0.500 7 F N 1.916 121.728 119.950 -0.231 0.000 2.607 7 F HA 0.558 5.085 4.527 0.001 0.000 0.322 7 F C -0.572 175.104 175.800 -0.207 0.000 1.176 7 F CA -0.428 57.342 58.000 -0.382 0.000 0.977 7 F CB 1.555 39.928 39.000 -1.046 0.000 1.242 7 F HN 0.493 nan 8.300 nan 0.000 0.465 8 S N 2.784 117.972 115.700 -0.853 0.000 2.472 8 S HA 0.419 4.889 4.470 0.001 0.000 0.303 8 S C 0.828 174.886 174.600 -0.903 0.000 1.099 8 S CA 0.166 57.980 58.200 -0.644 0.000 1.077 8 S CB 1.285 64.284 63.200 -0.334 0.000 1.031 8 S HN 0.843 nan 8.310 nan 0.000 0.487 9 T N 1.336 115.567 114.554 -0.538 0.000 3.067 9 T HA 0.160 4.510 4.350 0.001 0.000 0.261 9 T C 0.711 175.297 174.700 -0.190 0.000 1.110 9 T CA 0.322 62.222 62.100 -0.334 0.000 1.113 9 T CB -0.250 68.528 68.868 -0.150 0.000 0.917 9 T HN 0.548 nan 8.240 nan 0.000 0.499 10 K N 1.660 121.948 120.400 -0.186 0.000 2.382 10 K HA 0.329 4.650 4.320 0.001 0.000 0.286 10 K C 1.180 177.728 176.600 -0.086 0.000 1.062 10 K CA 0.692 56.913 56.287 -0.110 0.000 1.000 10 K CB -0.487 31.953 32.500 -0.100 0.000 0.954 10 K HN 0.465 nan 8.250 nan 0.000 0.470 11 G N 2.529 111.306 108.800 -0.039 0.000 2.168 11 G HA2 -0.328 3.632 3.960 0.001 0.000 0.257 11 G HA3 -0.328 3.632 3.960 0.001 0.000 0.257 11 G C 0.177 175.087 174.900 0.016 0.000 0.997 11 G CA 0.272 45.366 45.100 -0.009 0.000 0.708 11 G HN 0.875 nan 8.290 nan 0.000 0.520 12 A N -0.094 122.748 122.820 0.037 0.000 2.445 12 A HA 0.727 5.048 4.320 0.001 0.000 0.242 12 A C 0.915 178.681 177.584 0.303 0.000 1.075 12 A CA 1.409 53.536 52.037 0.149 0.000 0.777 12 A CB 0.384 19.520 19.000 0.227 0.000 1.013 12 A HN 1.946 nan 8.150 nan 0.000 0.493 13 T N -1.385 113.262 114.554 0.155 0.000 2.864 13 T HA 0.476 4.827 4.350 0.001 0.000 0.289 13 T C 0.693 175.052 174.700 -0.568 0.000 1.082 13 T CA 0.155 62.242 62.100 -0.021 0.000 1.009 13 T CB 0.557 69.328 68.868 -0.162 0.000 1.234 13 T HN 0.985 nan 8.240 nan 0.000 0.526 14 Y N 0.414 120.370 120.300 -0.573 0.000 2.315 14 Y HA 0.079 4.630 4.550 0.001 0.000 0.288 14 Y C 1.795 177.526 175.900 -0.281 0.000 1.154 14 Y CA 0.609 58.293 58.100 -0.693 0.000 1.229 14 Y CB -0.807 37.496 38.460 -0.262 0.000 0.980 14 Y HN 0.375 nan 8.280 nan 0.000 0.540 15 I N 1.452 121.508 120.570 -0.857 0.000 2.286 15 I HA -0.203 3.967 4.170 0.001 0.000 0.245 15 I C 2.605 178.614 176.117 -0.180 0.000 1.104 15 I CA 2.009 63.016 61.300 -0.489 0.000 1.397 15 I CB -1.447 36.215 38.000 -0.564 0.000 1.072 15 I HN 0.551 nan 8.210 nan 0.000 0.417 16 T N -1.395 113.096 114.554 -0.106 0.000 2.867 16 T HA -0.256 4.095 4.350 0.001 0.000 0.268 16 T C 1.977 176.842 174.700 0.274 0.000 1.057 16 T CA 1.109 63.278 62.100 0.114 0.000 1.136 16 T CB -0.883 68.092 68.868 0.178 0.000 0.874 16 T HN 0.311 nan 8.240 nan 0.000 0.466 17 Y N 2.048 122.349 120.300 0.002 0.000 2.163 17 Y HA 0.031 4.581 4.550 0.001 0.000 0.288 17 Y C 2.371 178.240 175.900 -0.051 0.000 1.136 17 Y CA 0.811 58.815 58.100 -0.159 0.000 1.147 17 Y CB -0.627 37.623 38.460 -0.349 0.000 0.987 17 Y HN 0.074 nan 8.280 nan 0.000 0.509 18 V N 1.094 120.917 119.914 -0.152 0.000 2.343 18 V HA -0.347 3.774 4.120 0.001 0.000 0.247 18 V C 1.912 177.906 176.094 -0.168 0.000 1.051 18 V CA 2.367 64.540 62.300 -0.212 0.000 1.036 18 V CB -0.879 30.911 31.823 -0.055 0.000 0.654 18 V HN 0.480 nan 8.190 nan 0.000 0.451 19 N N -0.429 118.232 118.700 -0.064 0.000 2.166 19 N HA -0.210 4.530 4.740 0.001 0.000 0.186 19 N C 1.784 177.288 175.510 -0.010 0.000 1.019 19 N CA 1.502 54.538 53.050 -0.024 0.000 0.856 19 N CB -0.259 38.241 38.487 0.022 0.000 0.993 19 N HN 0.550 nan 8.380 nan 0.000 0.426 20 F N 1.932 121.814 119.950 -0.114 0.000 2.075 20 F HA -0.093 4.435 4.527 0.001 0.000 0.297 20 F C 1.774 177.464 175.800 -0.183 0.000 1.113 20 F CA 1.226 59.163 58.000 -0.105 0.000 1.218 20 F CB -0.616 38.304 39.000 -0.132 0.000 0.984 20 F HN -0.062 nan 8.300 nan 0.000 0.472 21 L N 0.530 121.276 121.223 -0.794 0.000 2.042 21 L HA -0.287 4.053 4.340 0.001 0.000 0.210 21 L C 2.255 178.841 176.870 -0.475 0.000 1.076 21 L CA 1.594 55.951 54.840 -0.805 0.000 0.749 21 L CB -0.928 40.760 42.059 -0.619 0.000 0.893 21 L HN 0.246 nan 8.230 nan 0.000 0.432 22 N N -0.371 118.147 118.700 -0.304 0.000 2.396 22 N HA -0.182 4.559 4.740 0.001 0.000 0.180 22 N C 1.725 177.143 175.510 -0.154 0.000 1.028 22 N CA 0.863 53.802 53.050 -0.184 0.000 0.893 22 N CB 0.052 38.469 38.487 -0.116 0.000 0.967 22 N HN 0.461 nan 8.380 nan 0.000 0.440 23 E N 0.431 120.529 120.200 -0.170 0.000 2.072 23 E HA -0.105 4.246 4.350 0.001 0.000 0.190 23 E C 1.893 178.416 176.600 -0.129 0.000 0.982 23 E CA 0.354 56.695 56.400 -0.099 0.000 0.803 23 E CB 0.070 29.754 29.700 -0.026 0.000 0.755 23 E HN 0.076 nan 8.360 nan 0.000 0.453 24 L N 1.402 122.469 121.223 -0.260 0.000 2.046 24 L HA -0.120 4.221 4.340 0.001 0.000 0.208 24 L C 2.192 178.970 176.870 -0.153 0.000 1.077 24 L CA 1.674 56.375 54.840 -0.231 0.000 0.747 24 L CB -0.301 41.503 42.059 -0.425 0.000 0.896 24 L HN -0.023 nan 8.230 nan 0.000 0.432 25 R N -1.208 119.189 120.500 -0.172 0.000 2.127 25 R HA -0.127 4.213 4.340 0.001 0.000 0.238 25 R C 2.084 178.347 176.300 -0.063 0.000 1.134 25 R CA 1.453 57.488 56.100 -0.109 0.000 0.975 25 R CB -0.469 29.764 30.300 -0.112 0.000 0.865 25 R HN 0.337 nan 8.270 nan 0.000 0.447 26 V N 0.951 120.828 119.914 -0.061 0.000 2.346 26 V HA -0.176 3.944 4.120 0.001 0.000 0.244 26 V C 1.849 177.931 176.094 -0.020 0.000 1.037 26 V CA 1.558 63.838 62.300 -0.033 0.000 1.029 26 V CB -0.263 31.543 31.823 -0.029 0.000 0.663 26 V HN 0.255 nan 8.190 nan 0.000 0.454 27 K N -0.010 120.377 120.400 -0.021 0.000 2.442 27 K HA 0.020 4.341 4.320 0.001 0.000 0.198 27 K C 1.841 178.441 176.600 0.001 0.000 1.042 27 K CA 0.799 57.084 56.287 -0.003 0.000 0.958 27 K CB -0.170 32.336 32.500 0.009 0.000 0.766 27 K HN 0.383 nan 8.250 nan 0.000 0.474 28 L N 0.869 122.088 121.223 -0.007 0.000 2.465 28 L HA -0.044 4.296 4.340 0.001 0.000 0.224 28 L C 0.093 176.965 176.870 0.004 0.000 1.145 28 L CA 0.407 55.248 54.840 0.001 0.000 0.834 28 L CB -0.326 41.734 42.059 0.002 0.000 0.944 28 L HN 0.133 nan 8.230 nan 0.000 0.451 29 K N -0.050 120.351 120.400 0.002 0.000 3.689 29 K HA -0.158 4.163 4.320 0.001 0.000 0.276 29 K C -2.205 174.403 176.600 0.012 0.000 0.932 29 K CA -0.259 56.030 56.287 0.004 0.000 0.758 29 K CB -1.335 31.166 32.500 0.001 0.000 1.500 29 K HN 0.256 nan 8.250 nan 0.000 0.448 30 P HA 0.007 nan 4.420 nan 0.000 0.270 30 P C -0.602 176.717 177.300 0.033 0.000 1.223 30 P CA 0.269 63.391 63.100 0.037 0.000 0.785 30 P CB 0.669 32.395 31.700 0.044 0.000 0.923 31 E N 0.365 120.593 120.200 0.047 0.000 2.145 31 E HA 0.481 4.831 4.350 0.001 0.000 0.262 31 E C 0.446 177.079 176.600 0.054 0.000 0.883 31 E CA -0.513 55.912 56.400 0.041 0.000 0.748 31 E CB 0.961 30.681 29.700 0.034 0.000 1.140 31 E HN 0.787 nan 8.360 nan 0.000 0.417 32 G N 3.808 112.629 108.800 0.035 0.000 2.593 32 G HA2 -0.271 3.689 3.960 0.001 0.000 0.237 32 G HA3 -0.271 3.689 3.960 0.001 0.000 0.237 32 G C -0.462 174.452 174.900 0.025 0.000 1.312 32 G CA -0.023 45.094 45.100 0.029 0.000 0.896 32 G HN 0.784 nan 8.290 nan 0.000 0.574 33 N N -2.513 116.193 118.700 0.010 0.000 3.116 33 N HA 0.633 5.374 4.740 0.001 0.000 0.244 33 N C -1.052 174.443 175.510 -0.025 0.000 1.485 33 N CA 0.180 53.231 53.050 0.002 0.000 0.884 33 N CB 1.581 40.072 38.487 0.007 0.000 1.415 33 N HN 1.228 nan 8.380 nan 0.000 0.524 34 S N -0.779 114.913 115.700 -0.014 0.000 2.707 34 S HA 0.350 4.820 4.470 0.001 0.000 0.303 34 S C -0.663 173.999 174.600 0.103 0.000 1.132 34 S CA -0.441 57.752 58.200 -0.013 0.000 1.046 34 S CB -0.384 62.809 63.200 -0.013 0.000 1.004 34 S HN 0.698 nan 8.310 nan 0.000 0.483 35 H N 2.928 121.980 119.070 -0.030 0.000 2.861 35 H HA -0.230 4.327 4.556 0.001 0.000 0.289 35 H C 1.267 176.596 175.328 0.001 0.000 1.176 35 H CA 1.340 57.383 56.048 -0.009 0.000 1.146 35 H CB -1.399 28.364 29.762 0.003 0.000 1.330 35 H HN 1.401 nan 8.280 nan 0.000 0.379 36 G N -0.299 108.537 108.800 0.060 0.000 2.217 36 G HA2 -0.299 3.662 3.960 0.001 0.000 0.246 36 G HA3 -0.299 3.662 3.960 0.001 0.000 0.246 36 G C 0.336 175.265 174.900 0.049 0.000 0.990 36 G CA 0.201 45.329 45.100 0.047 0.000 0.627 36 G HN 0.449 nan 8.290 nan 0.000 0.522 37 I N 2.487 123.094 120.570 0.062 0.000 2.342 37 I HA 0.316 4.487 4.170 0.001 0.000 0.291 37 I C -1.991 174.148 176.117 0.036 0.000 1.010 37 I CA -2.338 58.993 61.300 0.052 0.000 1.308 37 I CB 1.377 39.413 38.000 0.061 0.000 1.400 37 I HN -0.158 nan 8.210 nan 0.000 0.488 38 P HA -0.028 nan 4.420 nan 0.000 0.264 38 P C -0.845 176.479 177.300 0.040 0.000 1.183 38 P CA -0.038 63.081 63.100 0.033 0.000 0.763 38 P CB 0.434 32.151 31.700 0.029 0.000 0.807 39 L N 5.354 126.602 121.223 0.041 0.000 2.298 39 L HA 0.327 4.668 4.340 0.001 0.000 0.284 39 L C -0.696 176.233 176.870 0.098 0.000 1.013 39 L CA -0.448 54.422 54.840 0.051 0.000 0.824 39 L CB 0.454 42.530 42.059 0.028 0.000 1.221 39 L HN 0.212 nan 8.230 nan 0.000 0.418 40 L N 4.661 125.954 121.223 0.117 0.000 2.483 40 L HA 0.223 4.564 4.340 0.001 0.000 0.276 40 L C 0.818 177.772 176.870 0.139 0.000 1.213 40 L CA -0.230 54.685 54.840 0.125 0.000 0.843 40 L CB 0.041 42.197 42.059 0.160 0.000 1.107 40 L HN 0.603 nan 8.230 nan 0.000 0.487 41 R N 1.718 122.261 120.500 0.073 0.000 2.638 41 R HA -0.086 4.255 4.340 0.001 0.000 0.268 41 R C 1.095 177.381 176.300 -0.025 0.000 1.006 41 R CA 0.152 56.262 56.100 0.017 0.000 1.088 41 R CB 0.456 30.742 30.300 -0.025 0.000 0.950 41 R HN 0.515 nan 8.270 nan 0.000 0.419 42 K N 2.215 122.498 120.400 -0.195 0.000 2.025 42 K HA -0.080 4.241 4.320 0.001 0.000 0.207 42 K C -0.050 176.419 176.600 -0.218 0.000 1.049 42 K CA 1.438 57.493 56.287 -0.386 0.000 0.933 42 K CB 0.295 32.198 32.500 -0.996 0.000 0.714 42 K HN 0.321 nan 8.250 nan 0.000 0.438 43 K N -0.671 119.615 120.400 -0.190 0.000 2.426 43 K HA 0.356 4.677 4.320 0.001 0.000 0.251 43 K C -1.758 174.780 176.600 -0.104 0.000 0.941 43 K CA -0.778 55.431 56.287 -0.131 0.000 0.808 43 K CB 2.360 34.782 32.500 -0.130 0.000 1.265 43 K HN 0.107 nan 8.250 nan 0.000 0.432 44 c N 2.934 121.477 118.600 -0.095 0.000 3.127 44 c HA 0.157 4.728 4.570 0.001 0.000 0.378 44 c C -0.382 173.649 174.090 -0.099 0.000 0.961 44 c CA -0.609 55.663 56.329 -0.095 0.000 1.266 44 c CB -0.612 41.829 42.510 -0.114 0.000 1.594 44 c HN 0.916 nan 8.230 nan 0.000 0.571 45 D N 0.820 121.184 120.400 -0.060 0.000 2.366 45 D HA 0.061 4.702 4.640 0.001 0.000 0.205 45 D C 0.381 176.685 176.300 0.005 0.000 1.022 45 D CA 0.518 54.500 54.000 -0.030 0.000 0.868 45 D CB 0.177 40.966 40.800 -0.018 0.000 0.953 45 D HN 0.716 nan 8.370 nan 0.000 0.514 46 D N 1.591 121.990 120.400 -0.001 0.000 2.342 46 D HA 0.046 4.687 4.640 0.001 0.000 0.260 46 D C -1.646 174.700 176.300 0.077 0.000 1.278 46 D CA -1.837 52.181 54.000 0.029 0.000 0.910 46 D CB 1.553 42.361 40.800 0.013 0.000 1.079 46 D HN -0.142 nan 8.370 nan 0.000 0.496 47 P HA -0.078 nan 4.420 nan 0.000 0.218 47 P C 1.287 178.723 177.300 0.226 0.000 1.146 47 P CA 0.970 64.258 63.100 0.314 0.000 0.813 47 P CB 0.201 32.023 31.700 0.205 0.000 0.778 48 G N -0.004 108.860 108.800 0.105 0.000 2.559 48 G HA2 -0.188 3.772 3.960 0.001 0.000 0.216 48 G HA3 -0.188 3.772 3.960 0.001 0.000 0.216 48 G C 0.834 175.773 174.900 0.065 0.000 1.126 48 G CA 0.597 45.736 45.100 0.064 0.000 0.778 48 G HN 0.446 nan 8.290 nan 0.000 0.543 49 K N -1.683 118.758 120.400 0.069 0.000 2.722 49 K HA 0.258 4.578 4.320 0.001 0.000 0.174 49 K C -0.113 176.489 176.600 0.003 0.000 1.173 49 K CA -0.342 55.969 56.287 0.040 0.000 1.143 49 K CB -0.391 32.119 32.500 0.017 0.000 0.850 49 K HN 0.063 nan 8.250 nan 0.000 0.477 50 c N 0.949 119.538 118.600 -0.018 0.000 2.863 50 c HA 0.507 5.078 4.570 0.001 0.000 0.284 50 c C -0.761 173.024 174.090 -0.509 0.000 1.426 50 c CA -0.470 55.721 56.329 -0.229 0.000 1.782 50 c CB -1.448 40.882 42.510 -0.300 0.000 2.554 50 c HN 0.416 nan 8.230 nan 0.000 0.566 51 F N -0.505 119.454 119.950 0.015 0.000 2.588 51 F HA 0.604 5.131 4.527 0.001 0.000 0.310 51 F C -0.291 175.520 175.800 0.018 0.000 1.082 51 F CA -0.811 57.201 58.000 0.020 0.000 0.929 51 F CB 1.322 40.316 39.000 -0.011 0.000 1.254 51 F HN -0.316 nan 8.300 nan 0.000 0.455 52 V N 3.952 124.005 119.914 0.231 0.000 2.495 52 V HA 0.429 4.550 4.120 0.001 0.000 0.298 52 V C -0.382 175.818 176.094 0.176 0.000 1.031 52 V CA -0.803 61.590 62.300 0.155 0.000 0.871 52 V CB 1.914 33.801 31.823 0.107 0.000 0.988 52 V HN 0.514 nan 8.190 nan 0.000 0.432 53 L N 5.149 126.462 121.223 0.151 0.000 2.276 53 L HA 0.522 4.862 4.340 0.001 0.000 0.286 53 L C -0.526 176.455 176.870 0.185 0.000 1.061 53 L CA -0.567 54.376 54.840 0.172 0.000 0.807 53 L CB 1.661 43.815 42.059 0.158 0.000 1.177 53 L HN 0.357 nan 8.230 nan 0.000 0.429 54 V N 3.317 123.356 119.914 0.208 0.000 2.347 54 V HA 0.404 4.524 4.120 0.001 0.000 0.280 54 V C 0.451 176.655 176.094 0.182 0.000 1.021 54 V CA -0.581 61.862 62.300 0.238 0.000 0.847 54 V CB 1.443 33.443 31.823 0.294 0.000 0.990 54 V HN 0.840 nan 8.190 nan 0.000 0.444 55 A N 7.318 130.230 122.820 0.153 0.000 2.316 55 A HA 0.714 5.034 4.320 0.001 0.000 0.311 55 A C -0.385 177.229 177.584 0.050 0.000 1.339 55 A CA -0.288 51.804 52.037 0.092 0.000 0.960 55 A CB -0.134 18.912 19.000 0.077 0.000 1.152 55 A HN 0.821 nan 8.150 nan 0.000 0.547 56 L N 3.319 124.562 121.223 0.034 0.000 2.272 56 L HA 0.539 4.879 4.340 0.001 0.000 0.289 56 L C 0.312 177.164 176.870 -0.030 0.000 1.032 56 L CA -0.291 54.552 54.840 0.006 0.000 0.810 56 L CB 1.541 43.617 42.059 0.027 0.000 1.205 56 L HN 0.749 nan 8.230 nan 0.000 0.422 57 S N 0.905 116.561 115.700 -0.074 0.000 2.536 57 S HA 0.648 5.119 4.470 0.001 0.000 0.287 57 S C -0.708 173.824 174.600 -0.113 0.000 1.101 57 S CA -1.039 57.112 58.200 -0.082 0.000 0.950 57 S CB 2.187 65.341 63.200 -0.077 0.000 1.056 57 S HN 0.655 nan 8.310 nan 0.000 0.481 58 N N 0.857 119.505 118.700 -0.088 0.000 2.566 58 N HA 0.389 5.129 4.740 0.001 0.000 0.299 58 N C -0.076 175.381 175.510 -0.088 0.000 1.277 58 N CA -0.652 52.343 53.050 -0.092 0.000 0.965 58 N CB -0.479 37.966 38.487 -0.069 0.000 1.142 58 N HN 0.458 nan 8.380 nan 0.000 0.596 59 D N -1.124 119.229 120.400 -0.078 0.000 2.178 59 D HA -0.091 4.550 4.640 0.001 0.000 0.201 59 D C 0.555 176.823 176.300 -0.052 0.000 0.980 59 D CA 1.106 55.066 54.000 -0.066 0.000 0.842 59 D CB -0.240 40.526 40.800 -0.056 0.000 0.948 59 D HN 0.449 nan 8.370 nan 0.000 0.472 60 N N -0.484 118.187 118.700 -0.048 0.000 2.461 60 N HA 0.070 4.810 4.740 0.001 0.000 0.188 60 N C 1.354 176.842 175.510 -0.037 0.000 1.134 60 N CA 0.928 53.955 53.050 -0.038 0.000 0.878 60 N CB 0.968 39.434 38.487 -0.034 0.000 0.972 60 N HN 0.281 nan 8.380 nan 0.000 0.456 61 G N 0.569 109.343 108.800 -0.044 0.000 2.175 61 G HA2 -0.284 3.676 3.960 0.001 0.000 0.244 61 G HA3 -0.284 3.676 3.960 0.001 0.000 0.244 61 G C -0.005 174.873 174.900 -0.036 0.000 0.982 61 G CA -0.233 44.843 45.100 -0.040 0.000 0.641 61 G HN 0.400 nan 8.290 nan 0.000 0.527 62 Q N -0.319 119.458 119.800 -0.038 0.000 2.330 62 Q HA 0.539 4.879 4.340 0.001 0.000 0.279 62 Q C -0.115 175.863 176.000 -0.037 0.000 1.024 62 Q CA 0.168 55.951 55.803 -0.034 0.000 0.900 62 Q CB 1.382 30.099 28.738 -0.035 0.000 1.221 62 Q HN 0.498 nan 8.270 nan 0.000 0.396 63 L N 1.591 122.797 121.223 -0.028 0.000 2.386 63 L HA 0.777 5.117 4.340 0.001 0.000 0.271 63 L C -1.684 175.175 176.870 -0.018 0.000 0.993 63 L CA -0.351 54.474 54.840 -0.024 0.000 0.819 63 L CB 2.043 44.092 42.059 -0.017 0.000 1.294 63 L HN 0.634 nan 8.230 nan 0.000 0.414 64 A N 3.900 126.712 122.820 -0.014 0.000 2.375 64 A HA 0.700 5.021 4.320 0.001 0.000 0.295 64 A C -1.163 176.433 177.584 0.021 0.000 1.066 64 A CA -0.529 51.506 52.037 -0.004 0.000 0.722 64 A CB 0.855 19.820 19.000 -0.058 0.000 1.206 64 A HN 0.724 nan 8.150 nan 0.000 0.435 65 E N 3.021 123.239 120.200 0.029 0.000 2.092 65 E HA 0.363 4.714 4.350 0.001 0.000 0.271 65 E C -0.640 176.053 176.600 0.154 0.000 0.919 65 E CA -0.622 55.832 56.400 0.090 0.000 0.760 65 E CB 1.395 31.158 29.700 0.106 0.000 1.106 65 E HN 0.522 nan 8.360 nan 0.000 0.408 66 I N 2.148 122.831 120.570 0.188 0.000 2.365 66 I HA 0.294 4.465 4.170 0.001 0.000 0.291 66 I C 0.463 176.748 176.117 0.279 0.000 1.004 66 I CA -0.771 60.661 61.300 0.221 0.000 1.311 66 I CB 0.753 38.842 38.000 0.148 0.000 1.401 66 I HN 0.429 nan 8.210 nan 0.000 0.491 67 A N 8.168 131.172 122.820 0.306 0.000 2.260 67 A HA 0.736 5.057 4.320 0.001 0.000 0.308 67 A C -0.213 177.538 177.584 0.278 0.000 1.254 67 A CA -0.401 51.754 52.037 0.196 0.000 0.874 67 A CB 0.226 19.169 19.000 -0.094 0.000 1.153 67 A HN 0.670 nan 8.150 nan 0.000 0.527 68 I N 2.387 123.169 120.570 0.353 0.000 2.436 68 I HA 0.191 4.362 4.170 0.001 0.000 0.289 68 I C -0.307 176.046 176.117 0.394 0.000 1.010 68 I CA -0.769 60.738 61.300 0.345 0.000 1.098 68 I CB 1.838 39.959 38.000 0.203 0.000 1.266 68 I HN 0.638 nan 8.210 nan 0.000 0.434 69 D N 5.181 125.790 120.400 0.348 0.000 2.458 69 D HA -0.000 4.640 4.640 0.001 0.000 0.243 69 D C 1.109 177.392 176.300 -0.027 0.000 1.146 69 D CA 0.039 54.032 54.000 -0.012 0.000 0.877 69 D CB 1.863 42.748 40.800 0.142 0.000 1.176 69 D HN 0.441 nan 8.370 nan 0.000 0.461 70 V N 1.808 121.629 119.914 -0.155 0.000 3.380 70 V HA -0.074 4.046 4.120 0.001 0.000 0.268 70 V C 1.804 177.897 176.094 -0.003 0.000 1.168 70 V CA 1.678 63.946 62.300 -0.054 0.000 1.156 70 V CB -0.808 30.969 31.823 -0.076 0.000 0.785 70 V HN 0.686 nan 8.190 nan 0.000 0.487 71 T N -1.720 112.829 114.554 -0.009 0.000 3.044 71 T HA 0.070 4.421 4.350 0.001 0.000 0.255 71 T C 1.645 176.436 174.700 0.151 0.000 1.073 71 T CA 1.119 63.246 62.100 0.044 0.000 1.125 71 T CB -0.051 68.812 68.868 -0.008 0.000 0.908 71 T HN 0.763 nan 8.240 nan 0.000 0.480 72 S N 0.055 115.871 115.700 0.193 0.000 2.649 72 S HA 0.336 4.806 4.470 0.001 0.000 0.246 72 S C 0.771 175.569 174.600 0.330 0.000 1.057 72 S CA 0.347 58.760 58.200 0.355 0.000 1.051 72 S CB 0.301 63.668 63.200 0.279 0.000 1.018 72 S HN 0.678 nan 8.310 nan 0.000 0.569 73 V N 0.122 120.159 119.914 0.204 0.000 4.591 73 V HA -0.224 3.896 4.120 0.001 0.000 0.261 73 V C -0.036 176.160 176.094 0.170 0.000 0.425 73 V CA 1.213 63.581 62.300 0.113 0.000 0.826 73 V CB -3.012 28.786 31.823 -0.042 0.000 0.812 73 V HN 0.749 nan 8.190 nan 0.000 1.340 74 Y N 0.140 120.511 120.300 0.120 0.000 2.316 74 Y HA 0.540 5.090 4.550 0.001 0.000 0.331 74 Y C 0.416 176.449 175.900 0.222 0.000 1.083 74 Y CA -0.378 57.809 58.100 0.145 0.000 1.206 74 Y CB 1.472 40.025 38.460 0.155 0.000 1.195 74 Y HN 0.081 nan 8.280 nan 0.000 0.497 75 V N 8.104 127.914 119.914 -0.173 0.000 2.427 75 V HA 0.043 4.164 4.120 0.001 0.000 0.268 75 V C 0.720 176.914 176.094 0.166 0.000 1.046 75 V CA 0.389 62.715 62.300 0.043 0.000 0.970 75 V CB 0.587 32.445 31.823 0.059 0.000 1.001 75 V HN 0.848 nan 8.190 nan 0.000 0.476 76 V N 2.267 122.392 119.914 0.351 0.000 3.431 76 V HA 0.758 4.879 4.120 0.001 0.000 0.253 76 V C 0.734 176.999 176.094 0.286 0.000 1.184 76 V CA 0.959 63.553 62.300 0.489 0.000 1.104 76 V CB 0.062 32.197 31.823 0.520 0.000 0.799 76 V HN 0.972 nan 8.190 nan 0.000 0.462 77 G N -0.272 108.558 108.800 0.049 0.000 2.342 77 G HA2 0.565 4.526 3.960 0.001 0.000 0.297 77 G HA3 0.565 4.526 3.960 0.001 0.000 0.297 77 G C -1.721 173.139 174.900 -0.066 0.000 1.313 77 G CA -0.136 44.792 45.100 -0.287 0.000 0.830 77 G HN 1.056 nan 8.290 nan 0.000 0.506 78 Y N -2.129 117.882 120.300 -0.482 0.000 2.656 78 Y HA 0.835 5.385 4.550 0.001 0.000 0.334 78 Y C -0.992 174.332 175.900 -0.960 0.000 1.179 78 Y CA -1.308 56.478 58.100 -0.524 0.000 1.050 78 Y CB 1.579 39.856 38.460 -0.305 0.000 1.308 78 Y HN 0.732 nan 8.280 nan 0.000 0.456 79 Q N 2.066 121.294 119.800 -0.954 0.000 2.353 79 Q HA 0.768 5.108 4.340 0.001 0.000 0.268 79 Q C -1.871 173.973 176.000 -0.261 0.000 1.045 79 Q CA -1.194 54.110 55.803 -0.831 0.000 0.811 79 Q CB 2.642 30.768 28.738 -1.021 0.000 1.305 79 Q HN 0.951 nan 8.270 nan 0.000 0.447 80 V N 1.282 121.107 119.914 -0.148 0.000 2.577 80 V HA 0.638 4.759 4.120 0.001 0.000 0.303 80 V C 0.014 176.085 176.094 -0.039 0.000 1.042 80 V CA -0.717 61.572 62.300 -0.019 0.000 0.872 80 V CB 1.482 33.355 31.823 0.084 0.000 0.998 80 V HN 1.099 nan 8.190 nan 0.000 0.423 81 R N 2.388 122.867 120.500 -0.034 0.000 3.923 81 R HA -0.244 4.097 4.340 0.001 0.000 0.400 81 R C 0.659 176.927 176.300 -0.054 0.000 0.241 81 R CA 1.859 57.941 56.100 -0.030 0.000 1.284 81 R CB -1.056 29.238 30.300 -0.010 0.000 1.006 81 R HN 1.122 nan 8.270 nan 0.000 0.559 82 N N 2.428 121.098 118.700 -0.051 0.000 2.321 82 N HA 0.141 4.882 4.740 0.001 0.000 0.242 82 N C -0.527 174.917 175.510 -0.110 0.000 1.141 82 N CA 0.133 53.142 53.050 -0.068 0.000 0.864 82 N CB 0.457 38.919 38.487 -0.043 0.000 1.100 82 N HN 0.258 nan 8.380 nan 0.000 0.510 83 R N -0.223 120.187 120.500 -0.150 0.000 2.803 83 R HA 0.594 4.935 4.340 0.001 0.000 0.276 83 R C -0.734 175.298 176.300 -0.446 0.000 0.978 83 R CA -0.713 55.227 56.100 -0.266 0.000 0.939 83 R CB 1.858 32.041 30.300 -0.194 0.000 1.179 83 R HN 0.291 nan 8.270 nan 0.000 0.472 84 S N 0.637 115.939 115.700 -0.664 0.000 2.549 84 S HA 0.626 5.097 4.470 0.001 0.000 0.280 84 S C -1.387 172.582 174.600 -1.050 0.000 1.109 84 S CA -0.857 56.848 58.200 -0.824 0.000 0.905 84 S CB 1.165 64.036 63.200 -0.549 0.000 1.081 84 S HN 0.475 nan 8.310 nan 0.000 0.477 85 Y N 0.550 120.242 120.300 -1.013 0.000 2.477 85 Y HA 0.723 5.274 4.550 0.001 0.000 0.347 85 Y C -0.874 174.550 175.900 -0.793 0.000 0.981 85 Y CA -1.143 56.500 58.100 -0.761 0.000 1.033 85 Y CB 1.591 39.485 38.460 -0.943 0.000 1.245 85 Y HN 0.734 nan 8.280 nan 0.000 0.455 86 F N 1.661 121.543 119.950 -0.112 0.000 2.551 86 F HA 0.511 5.039 4.527 0.001 0.000 0.316 86 F C -0.447 175.317 175.800 -0.059 0.000 1.089 86 F CA -1.186 56.800 58.000 -0.022 0.000 0.915 86 F CB 1.296 40.436 39.000 0.232 0.000 1.186 86 F HN 0.320 nan 8.300 nan 0.000 0.456 87 F N 2.114 122.179 119.950 0.192 0.000 2.553 87 F HA 0.068 4.596 4.527 0.001 0.000 0.356 87 F C 1.819 177.662 175.800 0.071 0.000 1.142 87 F CA 0.004 58.029 58.000 0.041 0.000 1.322 87 F CB 0.741 39.814 39.000 0.122 0.000 1.126 87 F HN 0.578 nan 8.300 nan 0.000 0.599 88 K N 1.338 121.870 120.400 0.221 0.000 2.160 88 K HA -0.221 4.100 4.320 0.001 0.000 0.206 88 K C 1.265 177.944 176.600 0.133 0.000 1.047 88 K CA 1.892 58.263 56.287 0.140 0.000 0.930 88 K CB -0.173 32.406 32.500 0.131 0.000 0.720 88 K HN 0.751 nan 8.250 nan 0.000 0.450 89 D N -0.080 120.429 120.400 0.183 0.000 2.328 89 D HA 0.004 4.645 4.640 0.001 0.000 0.226 89 D C -0.029 176.381 176.300 0.184 0.000 1.066 89 D CA -0.045 54.041 54.000 0.143 0.000 0.861 89 D CB -0.068 40.799 40.800 0.111 0.000 0.912 89 D HN 0.151 nan 8.370 nan 0.000 0.521 90 A N 2.558 125.535 122.820 0.262 0.000 2.488 90 A HA 0.338 4.658 4.320 0.001 0.000 0.249 90 A C -1.871 175.810 177.584 0.161 0.000 1.083 90 A CA -0.967 51.249 52.037 0.298 0.000 0.768 90 A CB -0.072 19.181 19.000 0.422 0.000 1.017 90 A HN 0.120 nan 8.150 nan 0.000 0.496 91 P HA 0.061 nan 4.420 nan 0.000 0.269 91 P C -0.234 177.105 177.300 0.065 0.000 1.215 91 P CA -0.215 62.942 63.100 0.095 0.000 0.780 91 P CB 0.695 32.464 31.700 0.116 0.000 0.898 92 D N 1.647 122.062 120.400 0.026 0.000 2.149 92 D HA -0.156 4.484 4.640 0.001 0.000 0.198 92 D C 2.015 178.335 176.300 0.033 0.000 0.990 92 D CA 1.936 55.944 54.000 0.014 0.000 0.839 92 D CB -0.655 40.142 40.800 -0.004 0.000 0.948 92 D HN 0.452 nan 8.370 nan 0.000 0.460 93 A N 1.039 123.886 122.820 0.045 0.000 1.908 93 A HA -0.102 4.218 4.320 0.001 0.000 0.218 93 A C 2.328 179.936 177.584 0.039 0.000 1.181 93 A CA 2.451 54.517 52.037 0.049 0.000 0.627 93 A CB -0.696 18.349 19.000 0.076 0.000 0.818 93 A HN 0.260 nan 8.150 nan 0.000 0.445 94 A N -1.862 120.999 122.820 0.069 0.000 1.897 94 A HA -0.036 4.285 4.320 0.001 0.000 0.215 94 A C 2.139 179.594 177.584 -0.215 0.000 1.181 94 A CA 1.519 53.544 52.037 -0.020 0.000 0.620 94 A CB -0.818 18.230 19.000 0.080 0.000 0.821 94 A HN 0.677 nan 8.150 nan 0.000 0.443 95 Y N 1.107 121.143 120.300 -0.439 0.000 2.165 95 Y HA -0.233 4.318 4.550 0.001 0.000 0.286 95 Y C 2.219 177.762 175.900 -0.595 0.000 1.155 95 Y CA 2.389 59.929 58.100 -0.933 0.000 1.164 95 Y CB -0.146 37.929 38.460 -0.641 0.000 0.978 95 Y HN 0.501 nan 8.280 nan 0.000 0.513 96 E N -1.358 118.703 120.200 -0.231 0.000 2.122 96 E HA -0.027 4.323 4.350 0.001 0.000 0.190 96 E C 2.354 178.852 176.600 -0.171 0.000 0.977 96 E CA 0.752 57.044 56.400 -0.181 0.000 0.820 96 E CB -0.376 29.297 29.700 -0.046 0.000 0.770 96 E HN 0.550 nan 8.360 nan 0.000 0.462 97 G N 1.036 109.753 108.800 -0.137 0.000 2.494 97 G HA2 0.019 3.980 3.960 0.001 0.000 0.216 97 G HA3 0.019 3.980 3.960 0.001 0.000 0.216 97 G C 0.730 175.543 174.900 -0.145 0.000 1.140 97 G CA 0.050 45.089 45.100 -0.102 0.000 0.801 97 G HN -0.036 nan 8.290 nan 0.000 0.536 98 L N -0.693 120.402 121.223 -0.213 0.000 2.399 98 L HA 0.484 4.825 4.340 0.001 0.000 0.265 98 L C 0.105 176.891 176.870 -0.140 0.000 1.089 98 L CA -0.994 53.648 54.840 -0.330 0.000 0.802 98 L CB 0.691 42.410 42.059 -0.566 0.000 1.180 98 L HN 0.250 nan 8.230 nan 0.000 0.454 99 F N -0.007 119.928 119.950 -0.024 0.000 2.943 99 F HA -0.261 4.267 4.527 0.001 0.000 0.258 99 F C 0.657 176.418 175.800 -0.064 0.000 0.995 99 F CA 0.193 58.163 58.000 -0.050 0.000 0.896 99 F CB -1.362 37.587 39.000 -0.086 0.000 0.821 99 F HN 0.493 nan 8.300 nan 0.000 0.828 100 K N 0.662 121.096 120.400 0.058 0.000 2.219 100 K HA 0.136 4.457 4.320 0.001 0.000 0.258 100 K C 1.012 177.623 176.600 0.018 0.000 1.008 100 K CA -0.081 56.212 56.287 0.010 0.000 0.928 100 K CB 0.352 32.842 32.500 -0.017 0.000 0.983 100 K HN 0.357 nan 8.250 nan 0.000 0.484 101 N N 0.415 119.111 118.700 -0.008 0.000 2.780 101 N HA -0.163 4.578 4.740 0.001 0.000 0.247 101 N C -1.579 173.919 175.510 -0.020 0.000 1.076 101 N CA 1.218 54.261 53.050 -0.012 0.000 0.688 101 N CB -1.122 37.363 38.487 -0.004 0.000 0.957 101 N HN 0.773 nan 8.380 nan 0.000 0.551 102 T N -2.479 112.053 114.554 -0.037 0.000 2.864 102 T HA 0.642 4.993 4.350 0.001 0.000 0.299 102 T C 0.207 174.850 174.700 -0.095 0.000 1.166 102 T CA -0.960 61.096 62.100 -0.073 0.000 1.007 102 T CB 1.168 69.975 68.868 -0.102 0.000 1.219 102 T HN 0.161 nan 8.240 nan 0.000 0.506 103 I N 2.047 122.544 120.570 -0.122 0.000 2.363 103 I HA 0.258 4.429 4.170 0.001 0.000 0.292 103 I C 0.655 176.654 176.117 -0.197 0.000 1.075 103 I CA -0.412 60.814 61.300 -0.123 0.000 1.333 103 I CB 0.506 38.445 38.000 -0.102 0.000 1.415 103 I HN 0.428 nan 8.210 nan 0.000 0.502 104 K N 4.921 125.227 120.400 -0.156 0.000 2.174 104 K HA 0.555 4.876 4.320 0.001 0.000 0.275 104 K C -0.451 176.097 176.600 -0.086 0.000 1.015 104 K CA -0.358 55.827 56.287 -0.169 0.000 0.933 104 K CB 1.438 33.798 32.500 -0.234 0.000 1.025 104 K HN 0.486 nan 8.250 nan 0.000 0.463 105 T N 1.833 116.334 114.554 -0.087 0.000 2.916 105 T HA 0.304 4.655 4.350 0.001 0.000 0.305 105 T C -1.048 173.797 174.700 0.242 0.000 1.119 105 T CA -0.778 61.337 62.100 0.025 0.000 1.008 105 T CB 1.710 70.477 68.868 -0.169 0.000 1.129 105 T HN 0.454 nan 8.240 nan 0.000 0.480 106 R N 2.668 123.300 120.500 0.220 0.000 2.310 106 R HA 0.543 4.883 4.340 0.001 0.000 0.324 106 R C -0.370 175.982 176.300 0.087 0.000 0.955 106 R CA -0.638 55.567 56.100 0.176 0.000 0.830 106 R CB 0.453 30.723 30.300 -0.050 0.000 1.154 106 R HN 0.585 nan 8.270 nan 0.000 0.458 107 L N 3.665 124.888 121.223 -0.001 0.000 2.492 107 L HA 0.009 4.349 4.340 0.001 0.000 0.280 107 L C 0.860 177.726 176.870 -0.006 0.000 1.240 107 L CA 0.377 55.112 54.840 -0.175 0.000 0.831 107 L CB 0.451 42.138 42.059 -0.621 0.000 1.100 107 L HN 0.746 nan 8.230 nan 0.000 0.505 108 H N 1.496 120.597 119.070 0.051 0.000 2.568 108 H HA 0.214 4.771 4.556 0.001 0.000 0.302 108 H C -0.871 174.618 175.328 0.268 0.000 1.065 108 H CA -0.404 55.741 56.048 0.162 0.000 1.140 108 H CB -0.099 29.799 29.762 0.226 0.000 1.474 108 H HN 0.389 nan 8.280 nan 0.000 0.545 109 F N -2.147 117.989 119.950 0.311 0.000 2.631 109 F HA 0.625 5.152 4.527 0.001 0.000 0.308 109 F C 0.219 176.186 175.800 0.278 0.000 1.097 109 F CA -1.583 56.563 58.000 0.243 0.000 0.952 109 F CB 0.562 39.691 39.000 0.214 0.000 1.307 109 F HN -0.144 nan 8.300 nan 0.000 0.450 110 G N -0.120 108.877 108.800 0.329 0.000 2.616 110 G HA2 0.419 4.380 3.960 0.001 0.000 0.268 110 G HA3 0.419 4.380 3.960 0.001 0.000 0.268 110 G C 0.571 175.399 174.900 -0.120 0.000 1.213 110 G CA -0.512 44.673 45.100 0.142 0.000 0.926 110 G HN 1.261 nan 8.290 nan 0.000 0.523 111 G N -0.902 107.506 108.800 -0.654 0.000 3.088 111 G HA2 0.285 4.245 3.960 0.001 0.000 0.217 111 G HA3 0.285 4.245 3.960 0.001 0.000 0.217 111 G C 1.037 175.576 174.900 -0.602 0.000 1.159 111 G CA 0.834 44.973 45.100 -1.602 0.000 0.760 111 G HN 0.944 nan 8.290 nan 0.000 0.550 112 S N -0.806 114.766 115.700 -0.213 0.000 2.600 112 S HA 0.238 4.709 4.470 0.001 0.000 0.265 112 S C 1.062 175.591 174.600 -0.118 0.000 1.325 112 S CA -0.493 57.629 58.200 -0.131 0.000 1.002 112 S CB 0.730 63.921 63.200 -0.015 0.000 0.921 112 S HN 0.149 nan 8.310 nan 0.000 0.554 113 Y N 1.833 122.140 120.300 0.013 0.000 2.165 113 Y HA 0.037 4.588 4.550 0.001 0.000 0.286 113 Y C -0.339 175.538 175.900 -0.039 0.000 1.155 113 Y CA 1.124 59.218 58.100 -0.010 0.000 1.164 113 Y CB -2.113 36.358 38.460 0.018 0.000 0.978 113 Y HN 0.607 nan 8.280 nan 0.000 0.513 114 P HA -0.070 nan 4.420 nan 0.000 0.221 114 P C 1.487 178.800 177.300 0.022 0.000 1.150 114 P CA 1.595 64.733 63.100 0.063 0.000 0.800 114 P CB 0.132 31.877 31.700 0.075 0.000 0.787 115 S N 0.002 115.725 115.700 0.038 0.000 2.387 115 S HA -0.003 4.468 4.470 0.001 0.000 0.226 115 S C 1.985 176.605 174.600 0.033 0.000 1.026 115 S CA 0.817 59.055 58.200 0.064 0.000 0.972 115 S CB -0.896 62.363 63.200 0.098 0.000 0.814 115 S HN 0.130 nan 8.310 nan 0.000 0.477 116 L N 1.227 122.452 121.223 0.004 0.000 2.156 116 L HA -0.053 4.288 4.340 0.001 0.000 0.208 116 L C 2.333 179.072 176.870 -0.218 0.000 1.095 116 L CA 1.035 55.836 54.840 -0.065 0.000 0.770 116 L CB -0.461 41.615 42.059 0.029 0.000 0.914 116 L HN 0.326 nan 8.230 nan 0.000 0.439 117 E N -0.008 120.027 120.200 -0.274 0.000 2.204 117 E HA -0.136 4.214 4.350 0.001 0.000 0.194 117 E C 2.194 178.554 176.600 -0.401 0.000 0.989 117 E CA 0.809 56.828 56.400 -0.635 0.000 0.824 117 E CB -0.202 29.123 29.700 -0.625 0.000 0.756 117 E HN 0.544 nan 8.360 nan 0.000 0.477 118 G N 1.178 109.868 108.800 -0.184 0.000 2.471 118 G HA2 -0.200 3.761 3.960 0.001 0.000 0.219 118 G HA3 -0.200 3.761 3.960 0.001 0.000 0.219 118 G C 1.237 176.067 174.900 -0.117 0.000 1.125 118 G CA 0.374 45.423 45.100 -0.085 0.000 0.775 118 G HN 0.058 nan 8.290 nan 0.000 0.548 119 E N 0.239 120.303 120.200 -0.227 0.000 2.423 119 E HA 0.181 4.532 4.350 0.001 0.000 0.198 119 E C 0.570 177.057 176.600 -0.188 0.000 1.038 119 E CA -0.194 56.046 56.400 -0.267 0.000 1.011 119 E CB 0.104 29.456 29.700 -0.579 0.000 1.118 119 E HN 0.473 nan 8.360 nan 0.000 0.451 120 K N -1.139 119.169 120.400 -0.154 0.000 3.446 120 K HA -0.190 4.130 4.320 0.001 0.000 0.312 120 K C 0.141 176.705 176.600 -0.062 0.000 1.329 120 K CA 0.879 57.148 56.287 -0.030 0.000 0.935 120 K CB -1.713 30.816 32.500 0.049 0.000 1.281 120 K HN 0.167 nan 8.250 nan 0.000 0.457 121 A N 1.287 123.967 122.820 -0.233 0.000 2.366 121 A HA 0.549 4.869 4.320 0.001 0.000 0.322 121 A C -0.793 176.649 177.584 -0.237 0.000 1.397 121 A CA -0.334 51.624 52.037 -0.133 0.000 0.984 121 A CB -0.081 18.866 19.000 -0.089 0.000 1.149 121 A HN 0.238 nan 8.150 nan 0.000 0.540 122 Y N 1.325 121.621 120.300 -0.005 0.000 2.341 122 Y HA 0.345 4.896 4.550 0.001 0.000 0.337 122 Y C 1.504 177.380 175.900 -0.040 0.000 1.014 122 Y CA -0.661 57.429 58.100 -0.017 0.000 1.111 122 Y CB 1.682 40.130 38.460 -0.020 0.000 1.194 122 Y HN 0.767 nan 8.280 nan 0.000 0.462 123 R N 1.245 121.771 120.500 0.043 0.000 2.103 123 R HA -0.184 4.157 4.340 0.001 0.000 0.242 123 R C 1.846 178.145 176.300 -0.002 0.000 1.142 123 R CA 1.875 57.947 56.100 -0.045 0.000 0.960 123 R CB 0.002 30.181 30.300 -0.202 0.000 0.858 123 R HN 0.789 nan 8.270 nan 0.000 0.439 124 E N 0.078 120.295 120.200 0.028 0.000 2.265 124 E HA -0.141 4.210 4.350 0.001 0.000 0.196 124 E C 1.026 177.632 176.600 0.009 0.000 0.996 124 E CA 1.670 58.074 56.400 0.008 0.000 0.832 124 E CB -0.138 29.560 29.700 -0.003 0.000 0.756 124 E HN 0.399 nan 8.360 nan 0.000 0.491 125 T N -2.024 112.554 114.554 0.040 0.000 3.200 125 T HA 0.212 4.563 4.350 0.001 0.000 0.284 125 T C 0.096 174.814 174.700 0.031 0.000 1.009 125 T CA -0.545 61.570 62.100 0.025 0.000 0.907 125 T CB 0.282 69.160 68.868 0.018 0.000 1.120 125 T HN -0.117 nan 8.240 nan 0.000 0.534 126 T N 3.051 117.622 114.554 0.029 0.000 2.772 126 T HA 0.399 4.750 4.350 0.001 0.000 0.288 126 T C -0.729 173.971 174.700 0.000 0.000 0.994 126 T CA -0.602 61.509 62.100 0.018 0.000 0.951 126 T CB 1.156 70.039 68.868 0.026 0.000 0.933 126 T HN 0.191 nan 8.240 nan 0.000 0.447 127 D N 2.739 123.133 120.400 -0.010 0.000 2.443 127 D HA 0.297 4.938 4.640 0.001 0.000 0.239 127 D C -0.058 176.224 176.300 -0.029 0.000 1.136 127 D CA 0.218 54.204 54.000 -0.023 0.000 0.879 127 D CB 0.666 41.447 40.800 -0.032 0.000 1.195 127 D HN 0.356 nan 8.370 nan 0.000 0.443 128 L N 0.930 122.130 121.223 -0.038 0.000 2.370 128 L HA 0.811 5.152 4.340 0.001 0.000 0.266 128 L C 0.686 177.503 176.870 -0.087 0.000 1.002 128 L CA -0.664 54.148 54.840 -0.046 0.000 0.818 128 L CB 2.213 44.258 42.059 -0.023 0.000 1.325 128 L HN 0.569 nan 8.230 nan 0.000 0.418 129 G N 0.700 109.420 108.800 -0.134 0.000 2.356 129 G HA2 0.110 4.071 3.960 0.001 0.000 0.300 129 G HA3 0.110 4.071 3.960 0.001 0.000 0.300 129 G C -0.361 174.343 174.900 -0.327 0.000 1.331 129 G CA -0.432 44.525 45.100 -0.238 0.000 0.905 129 G HN 0.435 nan 8.290 nan 0.000 0.587 130 I N 0.110 120.337 120.570 -0.572 0.000 2.315 130 I HA 0.046 4.216 4.170 0.001 0.000 0.248 130 I C 2.319 178.283 176.117 -0.256 0.000 1.117 130 I CA 2.087 63.071 61.300 -0.526 0.000 1.404 130 I CB -0.082 37.401 38.000 -0.863 0.000 1.071 130 I HN 0.567 nan 8.210 nan 0.000 0.419 131 E N 0.550 120.620 120.200 -0.217 0.000 2.047 131 E HA -0.127 4.223 4.350 0.001 0.000 0.191 131 E C -0.143 176.396 176.600 -0.103 0.000 0.987 131 E CA 1.513 57.833 56.400 -0.133 0.000 0.799 131 E CB -1.641 27.993 29.700 -0.110 0.000 0.752 131 E HN 0.363 nan 8.360 nan 0.000 0.449 132 P HA -0.131 nan 4.420 nan 0.000 0.219 132 P C 1.579 178.842 177.300 -0.062 0.000 1.146 132 P CA 0.796 63.853 63.100 -0.073 0.000 0.808 132 P CB 0.017 31.675 31.700 -0.070 0.000 0.779 133 L N -0.586 120.596 121.223 -0.070 0.000 2.072 133 L HA -0.025 4.316 4.340 0.001 0.000 0.205 133 L C 2.286 179.135 176.870 -0.035 0.000 1.079 133 L CA 1.700 56.520 54.840 -0.033 0.000 0.752 133 L CB -0.754 41.307 42.059 0.004 0.000 0.906 133 L HN -0.240 nan 8.230 nan 0.000 0.436 134 R N -0.402 120.066 120.500 -0.053 0.000 2.091 134 R HA -0.138 4.203 4.340 0.001 0.000 0.238 134 R C 2.276 178.544 176.300 -0.054 0.000 1.136 134 R CA 2.049 58.115 56.100 -0.056 0.000 0.959 134 R CB -0.552 29.707 30.300 -0.067 0.000 0.856 134 R HN 0.399 nan 8.270 nan 0.000 0.437 135 I N -0.171 120.366 120.570 -0.055 0.000 2.315 135 I HA -0.162 4.008 4.170 0.001 0.000 0.248 135 I C 2.512 178.596 176.117 -0.054 0.000 1.117 135 I CA 1.320 62.590 61.300 -0.050 0.000 1.404 135 I CB -0.582 37.390 38.000 -0.047 0.000 1.071 135 I HN 0.328 nan 8.210 nan 0.000 0.419 136 G N 1.286 110.052 108.800 -0.056 0.000 2.418 136 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 136 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 136 G C 1.689 176.535 174.900 -0.091 0.000 1.158 136 G CA 0.576 45.634 45.100 -0.070 0.000 0.771 136 G HN 0.301 nan 8.290 nan 0.000 0.545 137 I N 0.570 121.094 120.570 -0.076 0.000 2.226 137 I HA -0.156 4.015 4.170 0.001 0.000 0.245 137 I C 2.685 178.757 176.117 -0.074 0.000 1.100 137 I CA 1.512 62.764 61.300 -0.080 0.000 1.374 137 I CB -0.184 37.782 38.000 -0.058 0.000 1.057 137 I HN 0.162 nan 8.210 nan 0.000 0.413 138 K N 1.634 121.998 120.400 -0.061 0.000 2.063 138 K HA -0.227 4.094 4.320 0.001 0.000 0.208 138 K C 2.096 178.665 176.600 -0.052 0.000 1.048 138 K CA 1.634 57.891 56.287 -0.050 0.000 0.928 138 K CB 0.005 32.478 32.500 -0.044 0.000 0.713 138 K HN 0.228 nan 8.250 nan 0.000 0.442 139 K N 0.506 120.869 120.400 -0.061 0.000 2.097 139 K HA -0.069 4.251 4.320 0.001 0.000 0.205 139 K C 2.186 178.735 176.600 -0.084 0.000 1.050 139 K CA 1.153 57.403 56.287 -0.062 0.000 0.938 139 K CB -0.078 32.385 32.500 -0.062 0.000 0.718 139 K HN 0.179 nan 8.250 nan 0.000 0.442 140 L N 0.758 121.906 121.223 -0.125 0.000 2.083 140 L HA -0.218 4.122 4.340 0.001 0.000 0.209 140 L C 2.194 179.021 176.870 -0.073 0.000 1.083 140 L CA 1.362 56.102 54.840 -0.166 0.000 0.752 140 L CB -0.391 41.496 42.059 -0.287 0.000 0.899 140 L HN 0.237 nan 8.230 nan 0.000 0.433 141 D N -0.000 120.369 120.400 -0.051 0.000 2.123 141 D HA -0.191 4.449 4.640 0.001 0.000 0.200 141 D C 2.023 178.317 176.300 -0.010 0.000 0.976 141 D CA 1.027 55.017 54.000 -0.018 0.000 0.831 141 D CB 0.152 40.939 40.800 -0.022 0.000 0.974 141 D HN 0.226 nan 8.370 nan 0.000 0.469 142 E N -0.363 119.826 120.200 -0.019 0.000 2.209 142 E HA -0.106 4.244 4.350 0.001 0.000 0.196 142 E C 0.879 177.483 176.600 0.007 0.000 0.993 142 E CA 0.550 56.946 56.400 -0.006 0.000 0.819 142 E CB -0.026 29.667 29.700 -0.011 0.000 0.745 142 E HN 0.346 nan 8.360 nan 0.000 0.477 143 N N 0.228 118.922 118.700 -0.011 0.000 2.295 143 N HA 0.090 4.831 4.740 0.001 0.000 0.221 143 N C -0.426 175.083 175.510 -0.002 0.000 1.129 143 N CA 0.015 53.066 53.050 0.002 0.000 0.836 143 N CB 0.961 39.423 38.487 -0.042 0.000 1.040 143 N HN -0.029 nan 8.380 nan 0.000 0.494 144 A N 1.518 124.365 122.820 0.044 0.000 3.077 144 A HA 0.316 4.637 4.320 0.001 0.000 0.255 144 A C 0.590 178.269 177.584 0.158 0.000 1.728 144 A CA -0.245 51.870 52.037 0.130 0.000 1.383 144 A CB -1.046 18.007 19.000 0.089 0.000 1.097 144 A HN 0.402 nan 8.150 nan 0.000 0.634 145 I N -4.742 115.958 120.570 0.217 0.000 3.279 145 I HA 0.463 4.634 4.170 0.001 0.000 0.315 145 I C -0.144 176.143 176.117 0.282 0.000 1.187 145 I CA -1.021 60.393 61.300 0.189 0.000 0.953 145 I CB 1.107 39.181 38.000 0.123 0.000 1.279 145 I HN -0.012 nan 8.210 nan 0.000 0.465 146 D N 1.034 121.540 120.400 0.177 0.000 2.097 146 D HA -0.131 4.510 4.640 0.001 0.000 0.197 146 D C 0.616 176.958 176.300 0.070 0.000 0.984 146 D CA 1.989 56.083 54.000 0.157 0.000 0.826 146 D CB -0.036 40.807 40.800 0.072 0.000 0.973 146 D HN 0.573 nan 8.370 nan 0.000 0.460 147 N N 0.690 119.402 118.700 0.020 0.000 3.331 147 N HA -0.010 4.731 4.740 0.001 0.000 0.303 147 N C -0.940 174.531 175.510 -0.064 0.000 1.326 147 N CA -0.356 52.641 53.050 -0.088 0.000 1.207 147 N CB -0.638 37.824 38.487 -0.043 0.000 1.477 147 N HN 0.064 nan 8.380 nan 0.000 0.541 148 Y N -0.701 119.623 120.300 0.040 0.000 2.314 148 Y HA 0.416 4.967 4.550 0.001 0.000 0.334 148 Y C 0.010 175.918 175.900 0.015 0.000 1.266 148 Y CA -0.894 57.212 58.100 0.009 0.000 1.391 148 Y CB 0.640 39.080 38.460 -0.033 0.000 1.306 148 Y HN -0.064 nan 8.280 nan 0.000 0.558 149 K N 4.692 125.225 120.400 0.222 0.000 2.263 149 K HA 0.177 4.497 4.320 0.001 0.000 0.282 149 K C -2.001 174.738 176.600 0.232 0.000 1.089 149 K CA -1.756 54.619 56.287 0.147 0.000 0.907 149 K CB 1.049 33.593 32.500 0.072 0.000 1.148 149 K HN 0.545 nan 8.250 nan 0.000 0.470 150 P HA -0.231 nan 4.420 nan 0.000 0.218 150 P C 1.154 178.474 177.300 0.033 0.000 1.148 150 P CA 1.420 64.696 63.100 0.293 0.000 0.822 150 P CB 0.047 31.949 31.700 0.338 0.000 0.784 151 T N -2.281 112.273 114.554 -0.000 0.000 2.867 151 T HA -0.099 4.252 4.350 0.001 0.000 0.268 151 T C 1.794 176.474 174.700 -0.034 0.000 1.057 151 T CA 0.989 63.057 62.100 -0.054 0.000 1.136 151 T CB -0.775 68.078 68.868 -0.025 0.000 0.874 151 T HN 0.235 nan 8.240 nan 0.000 0.466 152 E N 0.837 121.036 120.200 -0.001 0.000 2.107 152 E HA 0.076 4.427 4.350 0.001 0.000 0.191 152 E C 2.206 178.788 176.600 -0.030 0.000 0.982 152 E CA 0.833 57.226 56.400 -0.013 0.000 0.809 152 E CB -0.233 29.464 29.700 -0.005 0.000 0.756 152 E HN 0.525 nan 8.360 nan 0.000 0.459 153 I N 1.280 121.846 120.570 -0.007 0.000 2.252 153 I HA -0.249 3.922 4.170 0.001 0.000 0.245 153 I C 2.585 178.717 176.117 0.025 0.000 1.102 153 I CA 0.861 62.145 61.300 -0.027 0.000 1.385 153 I CB -0.311 37.703 38.000 0.022 0.000 1.064 153 I HN 0.070 nan 8.210 nan 0.000 0.414 154 A N 0.920 123.752 122.820 0.020 0.000 1.877 154 A HA -0.248 4.073 4.320 0.001 0.000 0.216 154 A C 2.527 180.112 177.584 0.001 0.000 1.186 154 A CA 2.419 54.446 52.037 -0.018 0.000 0.620 154 A CB -0.939 17.883 19.000 -0.296 0.000 0.822 154 A HN 0.525 nan 8.150 nan 0.000 0.443 155 S N -0.525 115.158 115.700 -0.028 0.000 2.383 155 S HA -0.118 4.353 4.470 0.001 0.000 0.227 155 S C 2.044 176.639 174.600 -0.010 0.000 1.026 155 S CA 1.666 59.859 58.200 -0.012 0.000 0.981 155 S CB -0.686 62.505 63.200 -0.014 0.000 0.818 155 S HN 0.432 nan 8.310 nan 0.000 0.472 156 S N 2.233 117.911 115.700 -0.037 0.000 2.368 156 S HA 0.141 4.612 4.470 0.001 0.000 0.224 156 S C 1.827 176.390 174.600 -0.061 0.000 1.029 156 S CA 1.345 59.505 58.200 -0.066 0.000 0.988 156 S CB -0.592 62.535 63.200 -0.122 0.000 0.838 156 S HN 0.461 nan 8.310 nan 0.000 0.462 157 L N 0.818 122.011 121.223 -0.049 0.000 2.141 157 L HA -0.054 4.286 4.340 0.001 0.000 0.209 157 L C 2.327 179.249 176.870 0.086 0.000 1.094 157 L CA 0.518 55.357 54.840 -0.001 0.000 0.763 157 L CB -0.459 41.652 42.059 0.087 0.000 0.908 157 L HN 0.279 nan 8.230 nan 0.000 0.437 158 L N -0.504 120.778 121.223 0.098 0.000 2.083 158 L HA -0.143 4.198 4.340 0.001 0.000 0.209 158 L C 2.318 179.251 176.870 0.105 0.000 1.083 158 L CA 1.624 56.544 54.840 0.133 0.000 0.752 158 L CB -0.348 41.774 42.059 0.105 0.000 0.899 158 L HN -0.081 nan 8.230 nan 0.000 0.433 159 V N -1.413 118.534 119.914 0.055 0.000 2.307 159 V HA -0.246 3.875 4.120 0.001 0.000 0.245 159 V C 2.496 178.626 176.094 0.061 0.000 1.045 159 V CA 1.590 63.916 62.300 0.042 0.000 1.024 159 V CB -0.469 31.358 31.823 0.007 0.000 0.651 159 V HN 0.307 nan 8.190 nan 0.000 0.449 160 V N -0.068 119.873 119.914 0.046 0.000 2.287 160 V HA -0.285 3.835 4.120 0.001 0.000 0.248 160 V C 2.224 178.376 176.094 0.096 0.000 1.053 160 V CA 2.294 64.631 62.300 0.062 0.000 1.027 160 V CB -0.519 31.309 31.823 0.009 0.000 0.646 160 V HN 0.436 nan 8.190 nan 0.000 0.447 161 I N -0.371 120.257 120.570 0.097 0.000 2.208 161 I HA -0.347 3.824 4.170 0.001 0.000 0.245 161 I C 2.676 178.875 176.117 0.136 0.000 1.097 161 I CA 1.825 63.186 61.300 0.102 0.000 1.363 161 I CB -0.322 37.738 38.000 0.100 0.000 1.051 161 I HN 0.420 nan 8.210 nan 0.000 0.413 162 Q N -0.261 119.636 119.800 0.161 0.000 2.137 162 Q HA -0.066 4.275 4.340 0.001 0.000 0.198 162 Q C 2.239 178.332 176.000 0.155 0.000 0.960 162 Q CA 1.124 57.024 55.803 0.161 0.000 0.847 162 Q CB -0.024 28.793 28.738 0.132 0.000 0.915 162 Q HN 0.523 nan 8.270 nan 0.000 0.448 163 M N -0.265 119.429 119.600 0.157 0.000 2.492 163 M HA -0.070 4.410 4.480 0.001 0.000 0.262 163 M C 1.534 178.013 176.300 0.299 0.000 1.090 163 M CA 0.780 56.217 55.300 0.228 0.000 1.110 163 M CB 0.372 33.075 32.600 0.173 0.000 1.407 163 M HN 0.049 nan 8.290 nan 0.000 0.470 164 V N -2.029 118.012 119.914 0.211 0.000 2.939 164 V HA 0.023 4.144 4.120 0.001 0.000 0.228 164 V C 2.043 178.175 176.094 0.064 0.000 1.162 164 V CA 0.891 63.303 62.300 0.188 0.000 1.222 164 V CB -0.132 31.831 31.823 0.233 0.000 1.053 164 V HN 0.214 nan 8.190 nan 0.000 0.504 165 S N 0.125 115.858 115.700 0.055 0.000 2.348 165 S HA -0.175 4.296 4.470 0.001 0.000 0.221 165 S C 1.947 176.517 174.600 -0.049 0.000 1.033 165 S CA 1.606 59.798 58.200 -0.013 0.000 1.010 165 S CB -0.291 62.903 63.200 -0.010 0.000 0.891 165 S HN 0.546 nan 8.310 nan 0.000 0.442 166 E N 1.552 121.777 120.200 0.041 0.000 2.077 166 E HA -0.067 4.284 4.350 0.001 0.000 0.193 166 E C 2.353 179.032 176.600 0.131 0.000 0.989 166 E CA 1.133 57.597 56.400 0.106 0.000 0.800 166 E CB -0.568 29.246 29.700 0.190 0.000 0.746 166 E HN 0.482 nan 8.360 nan 0.000 0.452 167 A N 1.499 124.388 122.820 0.114 0.000 1.972 167 A HA -0.068 4.252 4.320 0.001 0.000 0.219 167 A C 2.405 179.982 177.584 -0.011 0.000 1.169 167 A CA 1.927 54.026 52.037 0.104 0.000 0.635 167 A CB -0.470 18.622 19.000 0.153 0.000 0.810 167 A HN 0.263 nan 8.150 nan 0.000 0.446 168 A N -0.261 122.506 122.820 -0.089 0.000 1.930 168 A HA -0.110 4.210 4.320 0.001 0.000 0.217 168 A C 2.239 179.715 177.584 -0.179 0.000 1.175 168 A CA 1.451 53.389 52.037 -0.164 0.000 0.627 168 A CB -0.366 18.522 19.000 -0.185 0.000 0.815 168 A HN 0.545 nan 8.150 nan 0.000 0.443 169 R N -2.057 118.281 120.500 -0.269 0.000 2.073 169 R HA 0.075 4.416 4.340 0.001 0.000 0.229 169 R C -0.588 175.397 176.300 -0.526 0.000 1.120 169 R CA 0.678 56.453 56.100 -0.542 0.000 0.967 169 R CB -0.073 29.562 30.300 -1.109 0.000 0.862 169 R HN 0.458 nan 8.270 nan 0.000 0.436 170 F N -0.150 119.765 119.950 -0.059 0.000 2.449 170 F HA 0.159 4.686 4.527 0.001 0.000 0.342 170 F C 1.366 177.215 175.800 0.083 0.000 1.127 170 F CA -0.841 57.194 58.000 0.058 0.000 0.975 170 F CB 1.828 40.894 39.000 0.110 0.000 1.146 170 F HN -0.045 nan 8.300 nan 0.000 0.444 171 T N -0.403 114.312 114.554 0.269 0.000 2.867 171 T HA -0.225 4.125 4.350 0.001 0.000 0.268 171 T C 1.897 176.730 174.700 0.223 0.000 1.057 171 T CA 1.029 63.239 62.100 0.184 0.000 1.136 171 T CB -0.577 68.378 68.868 0.146 0.000 0.874 171 T HN 0.507 nan 8.240 nan 0.000 0.466 172 F N 2.009 122.063 119.950 0.173 0.000 2.095 172 F HA 0.067 4.594 4.527 0.001 0.000 0.298 172 F C 1.994 177.849 175.800 0.093 0.000 1.104 172 F CA 1.057 59.126 58.000 0.114 0.000 1.232 172 F CB -0.316 38.738 39.000 0.090 0.000 0.987 172 F HN 0.094 nan 8.300 nan 0.000 0.475 173 I N 0.133 120.848 120.570 0.243 0.000 2.315 173 I HA -0.247 3.924 4.170 0.001 0.000 0.248 173 I C 2.471 178.643 176.117 0.092 0.000 1.117 173 I CA 1.568 62.944 61.300 0.127 0.000 1.404 173 I CB -0.717 37.409 38.000 0.209 0.000 1.071 173 I HN 0.277 nan 8.210 nan 0.000 0.419 174 E N 1.548 121.826 120.200 0.131 0.000 2.097 174 E HA -0.275 4.075 4.350 0.001 0.000 0.196 174 E C 1.684 178.367 176.600 0.139 0.000 1.000 174 E CA 1.647 58.135 56.400 0.145 0.000 0.804 174 E CB 0.002 29.741 29.700 0.065 0.000 0.740 174 E HN 0.480 nan 8.360 nan 0.000 0.454 175 N N 0.077 118.793 118.700 0.026 0.000 2.416 175 N HA -0.077 4.664 4.740 0.001 0.000 0.177 175 N C 1.736 177.196 175.510 -0.084 0.000 1.036 175 N CA 0.508 53.545 53.050 -0.021 0.000 0.901 175 N CB -0.017 38.433 38.487 -0.062 0.000 0.976 175 N HN 0.284 nan 8.380 nan 0.000 0.444 176 Q N 0.719 120.421 119.800 -0.163 0.000 2.119 176 Q HA 0.020 4.361 4.340 0.001 0.000 0.201 176 Q C 2.125 178.098 176.000 -0.044 0.000 0.972 176 Q CA 0.763 56.463 55.803 -0.171 0.000 0.847 176 Q CB 0.030 28.643 28.738 -0.208 0.000 0.903 176 Q HN 0.470 nan 8.270 nan 0.000 0.433 177 I N 0.115 120.703 120.570 0.030 0.000 2.277 177 I HA -0.201 3.969 4.170 0.001 0.000 0.243 177 I C 2.709 178.903 176.117 0.129 0.000 1.094 177 I CA 0.626 61.966 61.300 0.066 0.000 1.393 177 I CB -0.293 37.763 38.000 0.093 0.000 1.078 177 I HN 0.126 nan 8.210 nan 0.000 0.417 178 R N 1.453 122.060 120.500 0.179 0.000 2.096 178 R HA -0.193 4.147 4.340 0.001 0.000 0.240 178 R C 1.293 177.648 176.300 0.093 0.000 1.139 178 R CA 1.964 58.174 56.100 0.182 0.000 0.952 178 R CB -0.172 30.230 30.300 0.170 0.000 0.854 178 R HN 0.314 nan 8.270 nan 0.000 0.436 179 N N 0.449 119.159 118.700 0.017 0.000 2.313 179 N HA 0.014 4.754 4.740 0.001 0.000 0.207 179 N C -0.356 175.148 175.510 -0.010 0.000 1.141 179 N CA 0.305 53.330 53.050 -0.041 0.000 0.830 179 N CB 0.608 39.052 38.487 -0.072 0.000 1.008 179 N HN 0.308 nan 8.380 nan 0.000 0.481 180 N N -0.730 117.995 118.700 0.041 0.000 2.217 180 N HA 0.043 4.783 4.740 0.001 0.000 0.239 180 N C 0.660 176.202 175.510 0.054 0.000 1.330 180 N CA -0.245 52.819 53.050 0.022 0.000 0.838 180 N CB 0.235 38.715 38.487 -0.011 0.000 1.287 180 N HN 0.018 nan 8.380 nan 0.000 0.498 181 F N 2.484 122.405 119.950 -0.049 0.000 2.063 181 F HA -0.175 4.353 4.527 0.002 0.000 0.298 181 F C 1.863 177.645 175.800 -0.031 0.000 1.109 181 F CA 1.891 59.860 58.000 -0.051 0.000 1.212 181 F CB 0.262 39.281 39.000 0.031 0.000 0.973 181 F HN -0.007 nan 8.300 nan 0.000 0.480 182 Q N 0.837 120.641 119.800 0.007 0.000 2.282 182 Q HA 0.114 4.455 4.340 0.001 0.000 0.205 182 Q C -0.223 175.725 176.000 -0.087 0.000 0.915 182 Q CA 0.305 56.058 55.803 -0.084 0.000 0.949 182 Q CB 0.121 28.885 28.738 0.043 0.000 1.035 182 Q HN 0.595 nan 8.270 nan 0.000 0.484 183 Q N -0.420 119.325 119.800 -0.092 0.000 2.633 183 Q HA 0.560 4.901 4.340 0.001 0.000 0.292 183 Q C -0.612 175.333 176.000 -0.091 0.000 1.089 183 Q CA -0.814 54.945 55.803 -0.072 0.000 0.811 183 Q CB 1.808 30.521 28.738 -0.042 0.000 1.472 183 Q HN -0.038 nan 8.270 nan 0.000 0.464 184 R N 1.155 121.615 120.500 -0.068 0.000 2.393 184 R HA 0.574 4.915 4.340 0.001 0.000 0.315 184 R C -0.810 175.462 176.300 -0.047 0.000 0.952 184 R CA -0.263 55.799 56.100 -0.064 0.000 0.842 184 R CB 0.877 31.144 30.300 -0.055 0.000 1.163 184 R HN 0.546 nan 8.270 nan 0.000 0.450 185 I N -1.426 119.117 120.570 -0.044 0.000 2.865 185 I HA 0.613 4.784 4.170 0.001 0.000 0.302 185 I C -0.861 175.240 176.117 -0.026 0.000 1.140 185 I CA -1.335 59.945 61.300 -0.032 0.000 1.021 185 I CB 2.510 40.491 38.000 -0.031 0.000 1.233 185 I HN 0.373 nan 8.210 nan 0.000 0.427 186 R N 3.625 124.114 120.500 -0.019 0.000 2.514 186 R HA 0.556 4.897 4.340 0.001 0.000 0.301 186 R C -2.512 173.781 176.300 -0.010 0.000 0.962 186 R CA -1.656 54.435 56.100 -0.014 0.000 0.882 186 R CB 1.499 31.791 30.300 -0.013 0.000 1.143 186 R HN 0.527 nan 8.270 nan 0.000 0.452 187 P HA 0.027 nan 4.420 nan 0.000 0.267 187 P C -0.893 176.406 177.300 -0.001 0.000 1.200 187 P CA 0.002 63.100 63.100 -0.003 0.000 0.772 187 P CB 0.991 32.679 31.700 -0.018 0.000 0.855 188 A N 2.851 125.683 122.820 0.020 0.000 2.420 188 A HA 0.278 4.599 4.320 0.001 0.000 0.291 188 A C 1.479 179.071 177.584 0.014 0.000 1.228 188 A CA -0.617 51.432 52.037 0.020 0.000 0.933 188 A CB -0.023 19.000 19.000 0.038 0.000 1.428 188 A HN 0.563 nan 8.150 nan 0.000 0.493 189 N N 0.632 119.339 118.700 0.012 0.000 2.289 189 N HA -0.186 4.555 4.740 0.001 0.000 0.184 189 N C 1.411 176.916 175.510 -0.008 0.000 1.016 189 N CA 1.747 54.795 53.050 -0.003 0.000 0.872 189 N CB -0.487 38.000 38.487 0.000 0.000 0.973 189 N HN 0.793 nan 8.380 nan 0.000 0.433 190 N N 0.302 119.019 118.700 0.028 0.000 2.080 190 N HA -0.092 4.649 4.740 0.001 0.000 0.189 190 N C 1.373 176.862 175.510 -0.035 0.000 1.036 190 N CA 1.397 54.449 53.050 0.003 0.000 0.846 190 N CB -0.602 37.932 38.487 0.078 0.000 1.015 190 N HN -0.094 nan 8.380 nan 0.000 0.423 191 T N 1.587 116.197 114.554 0.093 0.000 2.708 191 T HA -0.018 4.333 4.350 0.001 0.000 0.266 191 T C 2.042 176.707 174.700 -0.059 0.000 1.037 191 T CA 0.952 63.100 62.100 0.081 0.000 1.146 191 T CB -0.252 68.686 68.868 0.117 0.000 0.865 191 T HN 0.206 nan 8.240 nan 0.000 0.435 192 I N 1.784 122.319 120.570 -0.059 0.000 2.286 192 I HA -0.188 3.983 4.170 0.001 0.000 0.248 192 I C 2.808 178.872 176.117 -0.089 0.000 1.115 192 I CA 1.424 62.668 61.300 -0.092 0.000 1.392 192 I CB -0.451 37.497 38.000 -0.085 0.000 1.065 192 I HN 0.344 nan 8.210 nan 0.000 0.418 193 S N 1.006 116.646 115.700 -0.100 0.000 2.402 193 S HA -0.105 4.366 4.470 0.001 0.000 0.229 193 S C 2.015 176.534 174.600 -0.134 0.000 1.021 193 S CA 0.697 58.831 58.200 -0.109 0.000 0.974 193 S CB -0.710 62.403 63.200 -0.146 0.000 0.800 193 S HN 0.387 nan 8.310 nan 0.000 0.484 194 L N 1.335 122.414 121.223 -0.241 0.000 1.994 194 L HA -0.111 4.230 4.340 0.001 0.000 0.208 194 L C 2.987 179.679 176.870 -0.297 0.000 1.071 194 L CA 1.896 56.484 54.840 -0.420 0.000 0.745 194 L CB -0.609 40.953 42.059 -0.828 0.000 0.892 194 L HN 0.415 nan 8.230 nan 0.000 0.431 195 E N -0.071 120.004 120.200 -0.208 0.000 2.097 195 E HA -0.251 4.100 4.350 0.001 0.000 0.196 195 E C 1.848 178.604 176.600 0.260 0.000 1.000 195 E CA 1.469 57.932 56.400 0.104 0.000 0.804 195 E CB -0.201 29.567 29.700 0.113 0.000 0.740 195 E HN 0.490 nan 8.360 nan 0.000 0.454 196 N N 0.478 119.270 118.700 0.154 0.000 2.244 196 N HA -0.086 4.654 4.740 0.001 0.000 0.183 196 N C 1.130 176.755 175.510 0.192 0.000 1.016 196 N CA 0.866 54.023 53.050 0.178 0.000 0.866 196 N CB 0.107 38.648 38.487 0.090 0.000 0.980 196 N HN 0.009 nan 8.380 nan 0.000 0.430 197 K N -0.609 119.899 120.400 0.180 0.000 2.410 197 K HA 0.037 4.358 4.320 0.001 0.000 0.200 197 K C 1.101 177.895 176.600 0.322 0.000 1.023 197 K CA -0.405 55.993 56.287 0.184 0.000 1.149 197 K CB -0.246 32.305 32.500 0.085 0.000 0.859 197 K HN 0.249 nan 8.250 nan 0.000 0.514 198 W N 1.904 123.371 121.300 0.278 0.000 2.338 198 W HA -0.157 4.503 4.660 0.001 0.000 0.304 198 W C 1.751 178.352 176.519 0.137 0.000 1.212 198 W CA 2.229 59.761 57.345 0.311 0.000 1.264 198 W CB -0.537 29.119 29.460 0.327 0.000 1.142 198 W HN 0.173 nan 8.180 nan 0.000 0.512 199 G N 0.158 108.997 108.800 0.065 0.000 2.404 199 G HA2 -0.263 3.697 3.960 0.001 0.000 0.215 199 G HA3 -0.263 3.697 3.960 0.001 0.000 0.215 199 G C 1.565 176.402 174.900 -0.104 0.000 1.174 199 G CA 1.148 46.158 45.100 -0.149 0.000 0.780 199 G HN 0.289 nan 8.290 nan 0.000 0.537 200 K N -0.131 120.261 120.400 -0.013 0.000 2.057 200 K HA 0.088 4.408 4.320 0.001 0.000 0.207 200 K C 2.528 179.097 176.600 -0.050 0.000 1.049 200 K CA 0.729 57.014 56.287 -0.003 0.000 0.931 200 K CB -0.301 32.213 32.500 0.024 0.000 0.714 200 K HN 0.239 nan 8.250 nan 0.000 0.440 201 L N 0.649 121.860 121.223 -0.021 0.000 2.046 201 L HA -0.215 4.126 4.340 0.001 0.000 0.208 201 L C 2.424 179.183 176.870 -0.186 0.000 1.077 201 L CA 1.126 55.940 54.840 -0.043 0.000 0.747 201 L CB -0.407 41.744 42.059 0.154 0.000 0.896 201 L HN 0.122 nan 8.230 nan 0.000 0.432 202 S N -0.470 115.088 115.700 -0.237 0.000 2.382 202 S HA -0.208 4.263 4.470 0.001 0.000 0.228 202 S C 1.764 176.199 174.600 -0.276 0.000 1.027 202 S CA 1.505 59.509 58.200 -0.327 0.000 0.991 202 S CB -0.368 62.492 63.200 -0.567 0.000 0.823 202 S HN 0.382 nan 8.310 nan 0.000 0.469 203 F N 2.265 122.011 119.950 -0.340 0.000 2.128 203 F HA -0.090 4.437 4.527 0.001 0.000 0.295 203 F C 2.522 178.114 175.800 -0.347 0.000 1.100 203 F CA 1.150 58.968 58.000 -0.304 0.000 1.260 203 F CB -0.207 38.654 39.000 -0.232 0.000 1.009 203 F HN 0.050 nan 8.300 nan 0.000 0.476 204 Q N 0.654 120.127 119.800 -0.546 0.000 2.170 204 Q HA -0.156 4.185 4.340 0.001 0.000 0.203 204 Q C 2.416 177.885 176.000 -0.885 0.000 0.976 204 Q CA 1.773 57.042 55.803 -0.890 0.000 0.858 204 Q CB -0.451 27.430 28.738 -1.429 0.000 0.907 204 Q HN 0.554 nan 8.270 nan 0.000 0.433 205 I N -0.009 120.154 120.570 -0.679 0.000 2.193 205 I HA -0.235 3.936 4.170 0.001 0.000 0.240 205 I C 2.694 178.685 176.117 -0.209 0.000 1.084 205 I CA 0.882 61.981 61.300 -0.334 0.000 1.365 205 I CB -0.260 37.642 38.000 -0.164 0.000 1.064 205 I HN 0.126 nan 8.210 nan 0.000 0.410 206 R N 0.709 121.036 120.500 -0.287 0.000 2.096 206 R HA -0.174 4.166 4.340 0.001 0.000 0.235 206 R C 2.108 178.239 176.300 -0.282 0.000 1.127 206 R CA 2.057 57.995 56.100 -0.269 0.000 0.968 206 R CB -0.230 29.813 30.300 -0.429 0.000 0.861 206 R HN 0.474 nan 8.270 nan 0.000 0.440 207 T N -1.570 112.710 114.554 -0.457 0.000 3.129 207 T HA 0.064 4.414 4.350 0.001 0.000 0.251 207 T C 0.761 175.329 174.700 -0.220 0.000 1.117 207 T CA 0.111 61.965 62.100 -0.411 0.000 1.034 207 T CB -0.035 68.397 68.868 -0.726 0.000 0.968 207 T HN 0.215 nan 8.240 nan 0.000 0.526 208 S N 0.397 116.029 115.700 -0.114 0.000 2.603 208 S HA 0.652 5.122 4.470 0.001 0.000 0.268 208 S C 0.844 175.515 174.600 0.118 0.000 1.317 208 S CA -0.521 57.690 58.200 0.019 0.000 1.012 208 S CB 0.924 64.154 63.200 0.050 0.000 0.926 208 S HN 0.504 nan 8.310 nan 0.000 0.539 209 G N -0.192 108.666 108.800 0.096 0.000 2.535 209 G HA2 0.516 4.477 3.960 0.001 0.000 0.282 209 G HA3 0.516 4.477 3.960 0.001 0.000 0.282 209 G C 1.086 176.079 174.900 0.155 0.000 1.350 209 G CA -0.507 44.642 45.100 0.082 0.000 1.039 209 G HN 1.145 nan 8.290 nan 0.000 0.509 210 A N 0.058 122.925 122.820 0.078 0.000 1.978 210 A HA -0.139 4.182 4.320 0.001 0.000 0.220 210 A C 2.057 179.715 177.584 0.124 0.000 1.170 210 A CA 2.167 54.253 52.037 0.082 0.000 0.636 210 A CB -0.656 18.358 19.000 0.023 0.000 0.810 210 A HN 0.718 nan 8.150 nan 0.000 0.448 211 N N -0.846 117.907 118.700 0.089 0.000 2.550 211 N HA 0.174 4.915 4.740 0.001 0.000 0.186 211 N C 1.118 176.661 175.510 0.056 0.000 1.110 211 N CA 1.281 54.367 53.050 0.061 0.000 0.912 211 N CB -0.782 37.725 38.487 0.034 0.000 0.968 211 N HN 0.822 nan 8.380 nan 0.000 0.448 212 G N -0.689 108.169 108.800 0.096 0.000 2.168 212 G HA2 -0.293 3.667 3.960 0.001 0.000 0.263 212 G HA3 -0.293 3.667 3.960 0.001 0.000 0.263 212 G C -0.138 174.768 174.900 0.009 0.000 0.977 212 G CA 0.490 45.578 45.100 -0.020 0.000 0.659 212 G HN 0.259 nan 8.290 nan 0.000 0.533 213 M N 0.480 120.107 119.600 0.045 0.000 2.188 213 M HA 0.418 4.898 4.480 0.001 0.000 0.354 213 M C 0.486 176.912 176.300 0.210 0.000 1.342 213 M CA -0.828 54.505 55.300 0.054 0.000 1.117 213 M CB -0.329 32.290 32.600 0.031 0.000 1.670 213 M HN 0.004 nan 8.290 nan 0.000 0.466 214 F N 1.491 121.413 119.950 -0.046 0.000 2.471 214 F HA 0.081 4.609 4.527 0.001 0.000 0.353 214 F C 1.857 177.645 175.800 -0.021 0.000 1.113 214 F CA -0.475 57.499 58.000 -0.043 0.000 1.262 214 F CB 0.171 39.160 39.000 -0.019 0.000 1.146 214 F HN 0.697 nan 8.300 nan 0.000 0.578 215 S N 0.245 116.026 115.700 0.135 0.000 2.406 215 S HA -0.037 4.434 4.470 0.001 0.000 0.228 215 S C 0.243 174.909 174.600 0.110 0.000 1.020 215 S CA 0.564 58.816 58.200 0.086 0.000 0.965 215 S CB -0.098 63.127 63.200 0.042 0.000 0.798 215 S HN 0.553 nan 8.310 nan 0.000 0.488 216 E N 0.574 120.859 120.200 0.143 0.000 2.246 216 E HA 0.744 5.095 4.350 0.001 0.000 0.266 216 E C -0.614 176.134 176.600 0.248 0.000 0.880 216 E CA -0.220 56.271 56.400 0.151 0.000 0.762 216 E CB 1.835 31.606 29.700 0.117 0.000 1.180 216 E HN 0.434 nan 8.360 nan 0.000 0.416 217 A N 2.119 125.083 122.820 0.241 0.000 2.406 217 A HA 0.449 4.769 4.320 0.001 0.000 0.243 217 A C -0.331 177.446 177.584 0.322 0.000 1.082 217 A CA -0.312 51.915 52.037 0.317 0.000 0.786 217 A CB 0.519 19.669 19.000 0.250 0.000 1.029 217 A HN 0.394 nan 8.150 nan 0.000 0.495 218 V N 1.853 121.960 119.914 0.321 0.000 2.448 218 V HA 0.292 4.412 4.120 0.001 0.000 0.295 218 V C 0.208 176.282 176.094 -0.033 0.000 1.025 218 V CA -0.567 61.835 62.300 0.170 0.000 0.859 218 V CB 1.353 33.297 31.823 0.203 0.000 0.988 218 V HN 1.004 nan 8.190 nan 0.000 0.431 219 E N 4.803 124.905 120.200 -0.165 0.000 2.259 219 E HA 0.549 4.899 4.350 0.001 0.000 0.281 219 E C -1.212 175.102 176.600 -0.477 0.000 1.037 219 E CA -0.237 55.837 56.400 -0.544 0.000 0.854 219 E CB 0.871 30.253 29.700 -0.531 0.000 1.051 219 E HN 0.570 nan 8.360 nan 0.000 0.409 220 L N 2.964 123.743 121.223 -0.741 0.000 2.230 220 L HA 0.565 4.905 4.340 0.001 0.000 0.255 220 L C -0.301 176.184 176.870 -0.641 0.000 1.039 220 L CA -0.971 53.440 54.840 -0.715 0.000 0.846 220 L CB 2.045 43.517 42.059 -0.979 0.000 1.419 220 L HN 0.600 nan 8.230 nan 0.000 0.435 221 E N 0.211 120.220 120.200 -0.317 0.000 2.367 221 E HA 0.478 4.829 4.350 0.001 0.000 0.273 221 E C -1.203 175.492 176.600 0.158 0.000 0.903 221 E CA -1.045 55.331 56.400 -0.040 0.000 0.764 221 E CB 2.546 32.213 29.700 -0.055 0.000 1.252 221 E HN 0.287 nan 8.360 nan 0.000 0.446 222 R N 0.296 120.905 120.500 0.182 0.000 2.574 222 R HA 0.355 4.695 4.340 0.001 0.000 0.266 222 R C 1.058 177.398 176.300 0.067 0.000 1.157 222 R CA 0.122 56.291 56.100 0.116 0.000 1.187 222 R CB 0.041 30.374 30.300 0.054 0.000 1.179 222 R HN 0.738 nan 8.270 nan 0.000 0.600 223 A N 1.050 123.905 122.820 0.059 0.000 1.948 223 A HA -0.256 4.065 4.320 0.001 0.000 0.220 223 A C 1.327 178.929 177.584 0.030 0.000 1.177 223 A CA 2.251 54.319 52.037 0.052 0.000 0.636 223 A CB -0.810 18.221 19.000 0.053 0.000 0.815 223 A HN 0.833 nan 8.150 nan 0.000 0.449 224 N N -2.190 116.525 118.700 0.026 0.000 2.383 224 N HA 0.348 5.088 4.740 0.001 0.000 0.192 224 N C 0.947 176.466 175.510 0.016 0.000 1.141 224 N CA 1.135 54.196 53.050 0.017 0.000 0.851 224 N CB 0.276 38.772 38.487 0.014 0.000 0.976 224 N HN 0.641 nan 8.380 nan 0.000 0.465 225 G N 0.197 109.008 108.800 0.019 0.000 2.234 225 G HA2 -0.367 3.593 3.960 0.001 0.000 0.235 225 G HA3 -0.367 3.593 3.960 0.001 0.000 0.235 225 G C 0.015 174.927 174.900 0.019 0.000 0.997 225 G CA 0.097 45.204 45.100 0.011 0.000 0.623 225 G HN 0.586 nan 8.290 nan 0.000 0.514 226 K N 1.859 122.280 120.400 0.036 0.000 2.491 226 K HA 0.190 4.511 4.320 0.001 0.000 0.279 226 K C 0.506 177.152 176.600 0.077 0.000 1.026 226 K CA 0.292 56.610 56.287 0.051 0.000 1.070 226 K CB 0.134 32.665 32.500 0.051 0.000 0.887 226 K HN 0.412 nan 8.250 nan 0.000 0.481 227 K N 3.483 123.912 120.400 0.049 0.000 2.154 227 K HA 0.167 4.488 4.320 0.001 0.000 0.264 227 K C -0.648 176.004 176.600 0.086 0.000 1.008 227 K CA -0.425 55.848 56.287 -0.023 0.000 0.937 227 K CB 0.504 32.943 32.500 -0.101 0.000 1.002 227 K HN 0.537 nan 8.250 nan 0.000 0.469 228 Y N -1.784 118.375 120.300 -0.235 0.000 2.609 228 Y HA 0.462 5.013 4.550 0.001 0.000 0.336 228 Y C -1.780 173.914 175.900 -0.342 0.000 1.129 228 Y CA -1.540 56.486 58.100 -0.124 0.000 1.040 228 Y CB 0.740 39.168 38.460 -0.052 0.000 1.310 228 Y HN 0.381 nan 8.280 nan 0.000 0.460 229 Y N 1.259 121.611 120.300 0.086 0.000 2.352 229 Y HA 0.618 5.168 4.550 0.001 0.000 0.339 229 Y C -0.494 175.415 175.900 0.015 0.000 0.992 229 Y CA -1.477 56.614 58.100 -0.014 0.000 1.100 229 Y CB 2.113 40.579 38.460 0.010 0.000 1.192 229 Y HN 0.574 nan 8.280 nan 0.000 0.458 230 V N 2.887 122.830 119.914 0.048 0.000 2.406 230 V HA 0.209 4.329 4.120 0.001 0.000 0.272 230 V C 0.557 176.546 176.094 -0.175 0.000 1.043 230 V CA 0.016 62.293 62.300 -0.038 0.000 0.915 230 V CB 0.992 32.807 31.823 -0.013 0.000 0.988 230 V HN 1.024 nan 8.190 nan 0.000 0.466 231 T N 0.709 115.060 114.554 -0.338 0.000 3.040 231 T HA 0.628 4.978 4.350 0.001 0.000 0.266 231 T C 0.220 174.480 174.700 -0.734 0.000 1.005 231 T CA 0.427 62.290 62.100 -0.395 0.000 0.906 231 T CB 0.580 69.374 68.868 -0.123 0.000 1.082 231 T HN 0.883 nan 8.240 nan 0.000 0.531 232 A N 0.355 122.615 122.820 -0.933 0.000 2.549 232 A HA 0.737 5.057 4.320 0.001 0.000 0.297 232 A C 0.874 178.086 177.584 -0.619 0.000 1.061 232 A CA -0.553 51.066 52.037 -0.697 0.000 0.690 232 A CB 1.182 20.006 19.000 -0.292 0.000 1.287 232 A HN -0.008 nan 8.150 nan 0.000 0.402 233 V N 1.273 121.020 119.914 -0.279 0.000 2.231 233 V HA -0.250 3.870 4.120 0.001 0.000 0.248 233 V C 1.940 177.998 176.094 -0.061 0.000 1.054 233 V CA 2.595 64.856 62.300 -0.065 0.000 1.015 233 V CB -0.628 31.077 31.823 -0.196 0.000 0.638 233 V HN 0.903 nan 8.190 nan 0.000 0.444 234 D N -0.611 119.746 120.400 -0.071 0.000 2.311 234 D HA -0.201 4.439 4.640 0.001 0.000 0.212 234 D C 2.228 178.514 176.300 -0.024 0.000 0.972 234 D CA 1.040 55.023 54.000 -0.028 0.000 0.887 234 D CB -0.184 40.603 40.800 -0.022 0.000 0.915 234 D HN 0.597 nan 8.370 nan 0.000 0.497 235 Q N -0.235 119.527 119.800 -0.063 0.000 2.230 235 Q HA -0.030 4.311 4.340 0.001 0.000 0.202 235 Q C 1.935 177.947 176.000 0.021 0.000 0.963 235 Q CA 0.568 56.350 55.803 -0.036 0.000 0.866 235 Q CB 0.497 29.189 28.738 -0.077 0.000 0.931 235 Q HN 0.110 nan 8.270 nan 0.000 0.452 236 V N -0.511 119.428 119.914 0.041 0.000 3.548 236 V HA 0.005 4.126 4.120 0.001 0.000 0.279 236 V C 1.744 177.915 176.094 0.128 0.000 1.446 236 V CA 0.185 62.547 62.300 0.104 0.000 1.023 236 V CB 0.269 32.183 31.823 0.150 0.000 0.820 236 V HN 0.149 nan 8.190 nan 0.000 0.438 237 K N 1.879 122.336 120.400 0.096 0.000 2.089 237 K HA -0.153 4.167 4.320 0.001 0.000 0.210 237 K C -0.438 176.229 176.600 0.111 0.000 1.048 237 K CA 2.334 58.681 56.287 0.099 0.000 0.926 237 K CB -0.942 31.599 32.500 0.068 0.000 0.714 237 K HN 0.493 nan 8.250 nan 0.000 0.448 238 P HA -0.121 nan 4.420 nan 0.000 0.230 238 P C 0.014 177.413 177.300 0.165 0.000 1.158 238 P CA 1.268 64.437 63.100 0.115 0.000 0.769 238 P CB 0.067 31.825 31.700 0.097 0.000 0.807 239 K N -0.732 119.791 120.400 0.205 0.000 2.361 239 K HA 0.213 4.534 4.320 0.001 0.000 0.194 239 K C 0.905 177.733 176.600 0.381 0.000 1.032 239 K CA 0.164 56.635 56.287 0.307 0.000 1.048 239 K CB 0.322 32.980 32.500 0.264 0.000 0.842 239 K HN 0.229 nan 8.250 nan 0.000 0.526 240 I N 0.217 120.944 120.570 0.262 0.000 2.377 240 I HA 0.186 4.357 4.170 0.001 0.000 0.293 240 I C 0.646 176.809 176.117 0.077 0.000 0.987 240 I CA -0.433 60.962 61.300 0.159 0.000 1.185 240 I CB 1.931 40.016 38.000 0.141 0.000 1.341 240 I HN -0.074 nan 8.210 nan 0.000 0.455 241 A N 6.719 129.541 122.820 0.003 0.000 2.035 241 A HA 0.502 4.822 4.320 0.001 0.000 0.208 241 A C 0.496 178.083 177.584 0.004 0.000 1.206 241 A CA 0.588 52.626 52.037 0.001 0.000 0.773 241 A CB 0.389 19.372 19.000 -0.028 0.000 0.878 241 A HN 0.579 nan 8.150 nan 0.000 0.469 242 L N 0.089 121.318 121.223 0.010 0.000 2.422 242 L HA 0.525 4.866 4.340 0.001 0.000 0.264 242 L C -1.252 175.776 176.870 0.264 0.000 0.984 242 L CA -0.494 54.408 54.840 0.104 0.000 0.819 242 L CB 2.259 44.376 42.059 0.097 0.000 1.330 242 L HN 0.098 nan 8.230 nan 0.000 0.410 243 L N 2.256 123.583 121.223 0.173 0.000 2.334 243 L HA 0.518 4.858 4.340 0.001 0.000 0.276 243 L C -0.161 176.664 176.870 -0.075 0.000 1.014 243 L CA -0.615 54.236 54.840 0.018 0.000 0.815 243 L CB 2.113 44.127 42.059 -0.076 0.000 1.268 243 L HN 0.533 nan 8.230 nan 0.000 0.428 244 K N 1.837 121.906 120.400 -0.551 0.000 2.174 244 K HA 0.257 4.577 4.320 0.001 0.000 0.275 244 K C -0.929 175.513 176.600 -0.263 0.000 1.015 244 K CA -0.551 55.416 56.287 -0.534 0.000 0.933 244 K CB 0.905 32.667 32.500 -1.230 0.000 1.025 244 K HN 0.307 nan 8.250 nan 0.000 0.463 245 F N 5.289 125.134 119.950 -0.175 0.000 2.405 245 F HA 0.208 4.736 4.527 0.001 0.000 0.358 245 F C -0.873 174.871 175.800 -0.094 0.000 1.151 245 F CA -0.449 57.486 58.000 -0.107 0.000 1.161 245 F CB 0.452 39.415 39.000 -0.062 0.000 1.245 245 F HN 0.079 nan 8.300 nan 0.000 0.545 246 V N 7.238 127.178 119.914 0.042 0.000 2.370 246 V HA 0.149 4.270 4.120 0.001 0.000 0.283 246 V C 0.693 176.943 176.094 0.260 0.000 1.023 246 V CA -0.608 61.765 62.300 0.122 0.000 0.857 246 V CB 1.313 33.162 31.823 0.043 0.000 0.985 246 V HN 0.645 nan 8.190 nan 0.000 0.443 247 D N 3.164 123.701 120.400 0.227 0.000 2.092 247 D HA 0.016 4.657 4.640 0.001 0.000 0.203 247 D C 0.901 177.283 176.300 0.137 0.000 0.978 247 D CA 1.223 55.356 54.000 0.222 0.000 0.861 247 D CB 0.416 41.292 40.800 0.127 0.000 1.005 247 D HN 0.501 nan 8.370 nan 0.000 0.450 248 K N 1.069 121.430 120.400 -0.066 0.000 2.090 248 K HA 0.108 4.429 4.320 0.001 0.000 0.249 248 K C -0.156 176.004 176.600 -0.733 0.000 0.995 248 K CA -0.697 55.452 56.287 -0.230 0.000 0.914 248 K CB 0.852 33.257 32.500 -0.159 0.000 1.057 248 K HN -0.034 nan 8.250 nan 0.000 0.462 249 D N 3.336 123.195 120.400 -0.901 0.000 2.412 249 D HA 0.035 4.675 4.640 0.001 0.000 0.257 249 D C -1.956 173.957 176.300 -0.646 0.000 1.217 249 D CA -0.891 52.360 54.000 -1.248 0.000 0.897 249 D CB 0.510 40.978 40.800 -0.554 0.000 1.132 249 D HN 0.233 nan 8.370 nan 0.000 0.493 250 P HA 0.312 nan 4.420 nan 0.000 0.277 250 P C -0.441 176.759 177.300 -0.168 0.000 1.240 250 P CA -0.475 62.459 63.100 -0.277 0.000 0.798 250 P CB 1.820 33.393 31.700 -0.212 0.000 0.979 251 K N 0.000 120.338 120.400 -0.104 0.000 2.780 251 K HA 0.000 4.321 4.320 0.001 0.000 0.191 251 K CA 0.000 56.253 56.287 -0.057 0.000 0.838 251 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543