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 3lyc_1_H DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX XXXXXXXGDG NITTENIPVS EYDCLELEGG DATA SEQUENCE GXVVNYTQSD APEGLEIKTD RNIFEKYEFN VENHKLKIRP KKEFRKHTNF DATA SEQUENCE RPTEFXVTAN SRNLKKLAAA GSTHVNINSP LQAEEFEAGL AGSGIIQFHD DATA SEQUENCE TASFTNLKIE IAGSGDFVGH KVYCEELNGD XAGSNTIVLG GTVGIAEFSI DATA SEQUENCE AGSGTVRAFD CTXDELECKI AGSGDIEAFV VNKIKAEIAG SGSVKYKGDP DATA SEQUENCE QDIQKKVXGS GKIEKVE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.896 174.900 -0.007 0.000 0.946 0 G CA 0.000 45.108 45.100 0.013 0.000 0.502 28 D N 0.746 121.124 120.400 -0.037 0.000 2.269 28 D HA 0.193 4.833 4.640 -0.000 0.000 0.208 28 D C 1.892 178.183 176.300 -0.016 0.000 0.963 28 D CA 1.213 55.199 54.000 -0.023 0.000 0.864 28 D CB 0.038 40.823 40.800 -0.025 0.000 0.936 28 D HN 1.562 nan 8.370 nan 0.000 0.505 29 G N 0.429 109.217 108.800 -0.020 0.000 2.213 29 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.226 29 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.226 29 G C 0.318 175.211 174.900 -0.011 0.000 0.992 29 G CA 0.062 45.155 45.100 -0.013 0.000 0.632 29 G HN 0.528 nan 8.290 nan 0.000 0.511 30 N N 1.897 120.589 118.700 -0.013 0.000 2.819 30 N HA 0.235 4.975 4.740 -0.000 0.000 0.284 30 N C 0.706 176.217 175.510 0.001 0.000 1.196 30 N CA -0.300 52.744 53.050 -0.009 0.000 1.114 30 N CB -0.466 38.014 38.487 -0.013 0.000 1.437 30 N HN 0.325 nan 8.380 nan 0.000 0.518 31 I N 1.004 121.576 120.570 0.003 0.000 2.618 31 I HA 0.051 4.221 4.170 -0.000 0.000 0.284 31 I C 1.142 177.279 176.117 0.034 0.000 1.146 31 I CA 0.278 61.588 61.300 0.018 0.000 1.425 31 I CB 0.236 38.241 38.000 0.009 0.000 1.383 31 I HN 0.260 nan 8.210 nan 0.000 0.562 32 T N 4.822 119.427 114.554 0.085 0.000 2.906 32 T HA 0.554 4.904 4.350 -0.000 0.000 0.295 32 T C -0.545 174.234 174.700 0.131 0.000 1.075 32 T CA -0.340 61.801 62.100 0.069 0.000 1.005 32 T CB 1.435 70.300 68.868 -0.005 0.000 1.136 32 T HN 0.607 nan 8.240 nan 0.000 0.498 33 T N 4.092 118.678 114.554 0.053 0.000 2.809 33 T HA 0.539 4.889 4.350 -0.000 0.000 0.296 33 T C -1.098 173.614 174.700 0.020 0.000 1.015 33 T CA -0.730 61.410 62.100 0.067 0.000 0.954 33 T CB 0.930 69.815 68.868 0.028 0.000 0.950 33 T HN 0.495 nan 8.240 nan 0.000 0.450 34 E N 2.779 123.028 120.200 0.082 0.000 2.210 34 E HA 0.272 4.621 4.350 -0.000 0.000 0.266 34 E C -0.669 175.937 176.600 0.011 0.000 0.883 34 E CA -0.802 55.589 56.400 -0.016 0.000 0.761 34 E CB 1.967 31.574 29.700 -0.155 0.000 1.156 34 E HN 0.392 nan 8.360 nan 0.000 0.412 35 N N 4.206 122.895 118.700 -0.017 0.000 2.589 35 N HA 0.137 4.877 4.740 -0.000 0.000 0.232 35 N C -0.649 174.853 175.510 -0.014 0.000 1.015 35 N CA -0.344 52.700 53.050 -0.010 0.000 0.931 35 N CB 0.242 38.728 38.487 -0.002 0.000 1.150 35 N HN 0.400 nan 8.380 nan 0.000 0.512 36 I N 4.041 124.594 120.570 -0.028 0.000 2.556 36 I HA 0.215 4.385 4.170 -0.000 0.000 0.284 36 I C -1.770 174.362 176.117 0.026 0.000 1.114 36 I CA -1.963 59.329 61.300 -0.014 0.000 1.418 36 I CB 0.382 38.347 38.000 -0.058 0.000 1.394 36 I HN 0.249 nan 8.210 nan 0.000 0.552 37 P HA 0.255 nan 4.420 nan 0.000 0.272 37 P C -0.792 176.555 177.300 0.078 0.000 1.223 37 P CA -0.078 63.056 63.100 0.056 0.000 0.784 37 P CB 0.828 32.558 31.700 0.050 0.000 0.923 38 V N 0.749 120.722 119.914 0.099 0.000 2.932 38 V HA 0.399 4.519 4.120 -0.000 0.000 0.307 38 V C 0.100 176.289 176.094 0.158 0.000 1.147 38 V CA -0.600 61.780 62.300 0.134 0.000 0.951 38 V CB 2.081 34.014 31.823 0.182 0.000 1.031 38 V HN 0.698 nan 8.190 nan 0.000 0.426 39 S N 1.586 117.386 115.700 0.166 0.000 2.719 39 S HA 0.578 5.048 4.470 -0.000 0.000 0.285 39 S C -0.056 174.691 174.600 0.245 0.000 1.137 39 S CA -0.642 57.653 58.200 0.159 0.000 1.012 39 S CB 1.213 64.475 63.200 0.103 0.000 1.134 39 S HN 0.853 nan 8.310 nan 0.000 0.544 40 E N 0.576 120.894 120.200 0.196 0.000 2.480 40 E HA 0.179 4.529 4.350 -0.000 0.000 0.258 40 E C -1.228 175.569 176.600 0.327 0.000 0.984 40 E CA -0.124 56.400 56.400 0.206 0.000 0.930 40 E CB -0.005 29.809 29.700 0.190 0.000 0.936 40 E HN 0.626 nan 8.360 nan 0.000 0.466 41 Y N 1.934 122.333 120.300 0.165 0.000 2.544 41 Y HA 0.386 4.936 4.550 -0.000 0.000 0.342 41 Y C -0.893 175.090 175.900 0.138 0.000 1.062 41 Y CA -1.131 57.068 58.100 0.165 0.000 1.023 41 Y CB 1.318 39.855 38.460 0.128 0.000 1.308 41 Y HN 0.361 nan 8.280 nan 0.000 0.457 42 D N 0.031 120.561 120.400 0.215 0.000 2.527 42 D HA 0.260 4.899 4.640 -0.000 0.000 0.224 42 D C -0.723 175.655 176.300 0.131 0.000 1.217 42 D CA -0.011 54.047 54.000 0.097 0.000 0.819 42 D CB -0.180 40.644 40.800 0.039 0.000 1.061 42 D HN 0.492 nan 8.370 nan 0.000 0.515 43 C N 0.591 120.030 119.300 0.231 0.000 2.626 43 C HA 0.713 5.173 4.460 -0.000 0.000 0.310 43 C C -1.031 174.045 174.990 0.142 0.000 1.191 43 C CA -0.967 58.118 59.018 0.112 0.000 1.517 43 C CB 1.283 29.057 27.740 0.057 0.000 2.102 43 C HN 0.347 nan 8.230 nan 0.000 0.479 44 L N 3.054 124.306 121.223 0.047 0.000 2.343 44 L HA 0.530 4.870 4.340 -0.000 0.000 0.278 44 L C -0.500 176.366 176.870 -0.006 0.000 0.996 44 L CA 0.258 55.110 54.840 0.020 0.000 0.831 44 L CB 0.900 42.970 42.059 0.018 0.000 1.232 44 L HN 0.714 nan 8.230 nan 0.000 0.413 45 E N 6.360 126.554 120.200 -0.010 0.000 2.155 45 E HA 0.515 4.865 4.350 -0.000 0.000 0.264 45 E C -1.350 175.252 176.600 0.003 0.000 0.886 45 E CA -0.490 55.905 56.400 -0.007 0.000 0.752 45 E CB 1.859 31.553 29.700 -0.010 0.000 1.133 45 E HN 0.489 nan 8.360 nan 0.000 0.414 46 L N 2.821 124.049 121.223 0.008 0.000 2.356 46 L HA 0.465 4.805 4.340 -0.000 0.000 0.277 46 L C -0.360 176.525 176.870 0.025 0.000 0.996 46 L CA -0.598 54.251 54.840 0.015 0.000 0.822 46 L CB 1.553 43.611 42.059 -0.003 0.000 1.256 46 L HN 0.444 nan 8.230 nan 0.000 0.413 47 E N 2.711 122.950 120.200 0.066 0.000 2.279 47 E HA 0.685 5.035 4.350 -0.000 0.000 0.252 47 E C -0.348 176.375 176.600 0.205 0.000 0.894 47 E CA -0.512 55.938 56.400 0.084 0.000 0.785 47 E CB 2.456 32.184 29.700 0.047 0.000 1.237 47 E HN 0.784 nan 8.360 nan 0.000 0.418 48 G N 1.096 109.996 108.800 0.167 0.000 2.488 48 G HA2 0.594 4.554 3.960 -0.000 0.000 0.301 48 G HA3 0.594 4.554 3.960 -0.000 0.000 0.301 48 G C -1.215 173.801 174.900 0.193 0.000 1.339 48 G CA -0.508 44.774 45.100 0.303 0.000 0.803 48 G HN 0.412 nan 8.290 nan 0.000 0.482 49 G N -0.860 108.110 108.800 0.284 0.000 2.502 49 G HA2 0.796 4.756 3.960 -0.000 0.000 0.311 49 G HA3 0.796 4.756 3.960 -0.000 0.000 0.311 49 G C 0.540 175.555 174.900 0.192 0.000 1.270 49 G CA 0.705 45.933 45.100 0.214 0.000 0.948 49 G HN 2.126 nan 8.290 nan 0.000 0.487 53 V N 4.374 124.310 119.914 0.037 0.000 2.409 53 V HA 0.566 4.686 4.120 -0.000 0.000 0.291 53 V C -0.308 175.870 176.094 0.140 0.000 1.020 53 V CA -0.650 61.694 62.300 0.073 0.000 0.848 53 V CB 2.105 33.977 31.823 0.082 0.000 0.990 53 V HN 0.851 nan 8.190 nan 0.000 0.430 54 N N 4.073 122.851 118.700 0.130 0.000 2.621 54 N HA 0.306 5.046 4.740 -0.000 0.000 0.237 54 N C -1.043 174.579 175.510 0.187 0.000 0.997 54 N CA -0.239 52.896 53.050 0.141 0.000 0.918 54 N CB 1.408 39.936 38.487 0.069 0.000 1.122 54 N HN 0.762 nan 8.380 nan 0.000 0.510 55 Y N 1.596 121.967 120.300 0.118 0.000 2.419 55 Y HA 0.595 5.145 4.550 -0.000 0.000 0.328 55 Y C -0.027 175.936 175.900 0.104 0.000 1.162 55 Y CA -0.423 57.752 58.100 0.126 0.000 1.174 55 Y CB 1.291 39.848 38.460 0.163 0.000 1.228 55 Y HN 0.383 nan 8.280 nan 0.000 0.473 56 T N 2.674 116.694 114.554 -0.889 0.000 2.956 56 T HA 0.259 4.609 4.350 -0.000 0.000 0.312 56 T C -1.410 172.741 174.700 -0.914 0.000 1.151 56 T CA -1.068 60.664 62.100 -0.615 0.000 1.024 56 T CB 1.580 70.291 68.868 -0.261 0.000 1.140 56 T HN 0.775 nan 8.240 nan 0.000 0.473 57 Q N 1.924 121.488 119.800 -0.394 0.000 2.303 57 Q HA 0.616 4.956 4.340 -0.000 0.000 0.257 57 Q C -0.545 175.382 176.000 -0.123 0.000 0.941 57 Q CA -0.447 55.253 55.803 -0.172 0.000 0.931 57 Q CB 0.754 29.530 28.738 0.063 0.000 1.215 57 Q HN 0.969 nan 8.270 nan 0.000 0.437 58 S N 1.524 117.159 115.700 -0.109 0.000 2.651 58 S HA 0.219 4.689 4.470 -0.000 0.000 0.279 58 S C -0.165 174.405 174.600 -0.050 0.000 1.148 58 S CA -0.778 57.377 58.200 -0.074 0.000 0.837 58 S CB 1.369 64.519 63.200 -0.083 0.000 1.138 58 S HN 0.677 nan 8.310 nan 0.000 0.478 59 D N 0.486 120.863 120.400 -0.037 0.000 2.340 59 D HA 0.337 4.977 4.640 -0.000 0.000 0.220 59 D C 0.842 177.128 176.300 -0.023 0.000 1.039 59 D CA 0.412 54.396 54.000 -0.026 0.000 0.866 59 D CB -0.102 40.685 40.800 -0.021 0.000 0.913 59 D HN 0.818 nan 8.370 nan 0.000 0.523 60 A N 0.448 123.251 122.820 -0.028 0.000 2.280 60 A HA 0.528 4.848 4.320 -0.000 0.000 0.268 60 A C -2.210 175.366 177.584 -0.013 0.000 1.111 60 A CA -0.955 51.070 52.037 -0.019 0.000 0.814 60 A CB -0.225 18.763 19.000 -0.021 0.000 1.093 60 A HN 0.102 nan 8.150 nan 0.000 0.498 61 P HA 0.324 nan 4.420 nan 0.000 0.274 61 P C -0.797 176.517 177.300 0.025 0.000 1.231 61 P CA -0.286 62.822 63.100 0.013 0.000 0.790 61 P CB 0.303 32.017 31.700 0.022 0.000 0.951 62 E N 0.260 120.486 120.200 0.044 0.000 2.465 62 E HA 0.394 4.744 4.350 -0.000 0.000 0.260 62 E C 0.705 177.387 176.600 0.135 0.000 0.980 62 E CA 0.887 57.347 56.400 0.100 0.000 0.927 62 E CB -0.175 29.623 29.700 0.164 0.000 0.934 62 E HN 0.547 nan 8.360 nan 0.000 0.459 63 G N 1.470 110.363 108.800 0.154 0.000 2.605 63 G HA2 0.681 4.640 3.960 -0.000 0.000 0.296 63 G HA3 0.681 4.640 3.960 -0.000 0.000 0.296 63 G C -1.696 173.294 174.900 0.149 0.000 1.304 63 G CA -0.667 44.505 45.100 0.120 0.000 0.941 63 G HN 0.359 nan 8.290 nan 0.000 0.475 64 L N -0.073 121.207 121.223 0.095 0.000 2.710 64 L HA 0.602 4.942 4.340 -0.000 0.000 0.262 64 L C -1.095 175.790 176.870 0.024 0.000 0.940 64 L CA -0.472 54.412 54.840 0.073 0.000 0.944 64 L CB 2.089 44.187 42.059 0.066 0.000 1.348 64 L HN 0.667 nan 8.230 nan 0.000 0.425 65 E N 4.428 124.640 120.200 0.020 0.000 2.218 65 E HA 0.647 4.997 4.350 -0.000 0.000 0.263 65 E C -1.442 175.154 176.600 -0.005 0.000 0.879 65 E CA -0.685 55.718 56.400 0.005 0.000 0.762 65 E CB 1.389 31.100 29.700 0.018 0.000 1.166 65 E HN 0.564 nan 8.360 nan 0.000 0.415 66 I N 3.698 124.251 120.570 -0.029 0.000 2.525 66 I HA 0.368 4.538 4.170 -0.000 0.000 0.301 66 I C -0.309 175.822 176.117 0.023 0.000 0.992 66 I CA -0.435 60.828 61.300 -0.061 0.000 1.162 66 I CB 1.694 39.494 38.000 -0.334 0.000 1.332 66 I HN 0.367 nan 8.210 nan 0.000 0.458 67 K N 3.441 123.838 120.400 -0.006 0.000 2.656 67 K HA 0.642 4.962 4.320 -0.000 0.000 0.241 67 K C -1.090 175.478 176.600 -0.052 0.000 0.967 67 K CA -0.182 56.120 56.287 0.024 0.000 0.946 67 K CB 1.166 33.689 32.500 0.039 0.000 1.164 67 K HN 0.797 nan 8.250 nan 0.000 0.459 68 T N 1.010 115.478 114.554 -0.144 0.000 2.711 68 T HA 0.201 4.550 4.350 -0.000 0.000 0.302 68 T C -1.431 173.179 174.700 -0.149 0.000 1.373 68 T CA -0.705 61.228 62.100 -0.280 0.000 1.000 68 T CB 1.029 69.415 68.868 -0.803 0.000 1.483 68 T HN 0.503 nan 8.240 nan 0.000 0.499 69 D N 1.432 121.723 120.400 -0.182 0.000 2.419 69 D HA 0.070 4.710 4.640 -0.000 0.000 0.236 69 D C 1.154 177.455 176.300 0.002 0.000 1.165 69 D CA 0.012 53.962 54.000 -0.084 0.000 0.882 69 D CB 0.754 41.482 40.800 -0.120 0.000 1.201 69 D HN 0.471 nan 8.370 nan 0.000 0.443 70 R N 1.741 122.272 120.500 0.052 0.000 2.075 70 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 70 R C 1.386 177.699 176.300 0.022 0.000 1.126 70 R CA 1.187 57.347 56.100 0.099 0.000 0.963 70 R CB -0.025 30.279 30.300 0.008 0.000 0.858 70 R HN 0.460 nan 8.270 nan 0.000 0.435 71 N N 0.555 119.213 118.700 -0.070 0.000 2.609 71 N HA -0.117 4.623 4.740 -0.000 0.000 0.190 71 N C 1.118 176.476 175.510 -0.254 0.000 1.157 71 N CA 0.778 53.736 53.050 -0.152 0.000 0.918 71 N CB -0.040 38.363 38.487 -0.140 0.000 0.978 71 N HN 0.309 nan 8.380 nan 0.000 0.448 72 I N -0.959 119.476 120.570 -0.226 0.000 3.172 72 I HA 0.094 4.264 4.170 -0.000 0.000 0.278 72 I C 1.569 177.584 176.117 -0.170 0.000 1.174 72 I CA -0.005 61.107 61.300 -0.312 0.000 1.445 72 I CB -0.987 36.713 38.000 -0.500 0.000 1.175 72 I HN -0.126 nan 8.210 nan 0.000 0.447 73 F N 2.736 122.591 119.950 -0.157 0.000 2.011 73 F HA -0.295 4.232 4.527 -0.000 0.000 0.296 73 F C 3.098 178.903 175.800 0.007 0.000 1.144 73 F CA 2.799 60.805 58.000 0.011 0.000 1.185 73 F CB -1.020 37.965 39.000 -0.025 0.000 0.961 73 F HN 0.192 nan 8.300 nan 0.000 0.485 74 E N 0.326 120.591 120.200 0.108 0.000 2.187 74 E HA -0.285 4.065 4.350 -0.000 0.000 0.199 74 E C 1.889 178.302 176.600 -0.312 0.000 1.004 74 E CA 2.056 58.400 56.400 -0.093 0.000 0.813 74 E CB -1.098 28.480 29.700 -0.204 0.000 0.736 74 E HN 0.546 nan 8.360 nan 0.000 0.468 75 K N -1.897 118.266 120.400 -0.395 0.000 2.459 75 K HA 0.188 4.508 4.320 -0.000 0.000 0.193 75 K C -0.369 176.134 176.600 -0.162 0.000 1.030 75 K CA -0.038 55.953 56.287 -0.494 0.000 1.026 75 K CB 0.188 32.361 32.500 -0.546 0.000 0.809 75 K HN 0.459 nan 8.250 nan 0.000 0.504 76 Y N 1.075 121.287 120.300 -0.147 0.000 2.587 76 Y HA 0.158 4.708 4.550 -0.000 0.000 0.337 76 Y C -0.163 175.496 175.900 -0.403 0.000 1.065 76 Y CA -1.192 56.762 58.100 -0.244 0.000 1.126 76 Y CB 1.618 39.883 38.460 -0.325 0.000 1.279 76 Y HN -0.019 nan 8.280 nan 0.000 0.489 77 E N 0.860 120.798 120.200 -0.436 0.000 2.288 77 E HA 0.556 4.906 4.350 -0.000 0.000 0.268 77 E C -1.948 174.236 176.600 -0.693 0.000 0.885 77 E CA -0.806 55.356 56.400 -0.398 0.000 0.767 77 E CB 1.772 31.399 29.700 -0.121 0.000 1.220 77 E HN 0.433 nan 8.360 nan 0.000 0.427 78 F N 1.513 121.539 119.950 0.126 0.000 2.584 78 F HA 0.380 4.907 4.527 -0.000 0.000 0.328 78 F C -0.579 175.249 175.800 0.046 0.000 1.407 78 F CA -0.930 57.124 58.000 0.089 0.000 1.145 78 F CB 0.514 39.574 39.000 0.100 0.000 1.440 78 F HN 0.256 nan 8.300 nan 0.000 0.580 79 N N 0.753 119.521 118.700 0.113 0.000 2.443 79 N HA 0.529 5.269 4.740 -0.000 0.000 0.295 79 N C -0.723 174.805 175.510 0.029 0.000 1.076 79 N CA -0.529 52.565 53.050 0.073 0.000 0.919 79 N CB 2.658 41.172 38.487 0.044 0.000 1.176 79 N HN 0.011 nan 8.380 nan 0.000 0.487 80 V N 1.817 121.745 119.914 0.023 0.000 2.328 80 V HA 0.337 4.457 4.120 -0.000 0.000 0.278 80 V C -0.121 175.971 176.094 -0.003 0.000 1.021 80 V CA -0.568 61.734 62.300 0.004 0.000 0.838 80 V CB 0.560 32.402 31.823 0.032 0.000 0.999 80 V HN 0.715 nan 8.190 nan 0.000 0.447 81 E N 3.651 123.843 120.200 -0.013 0.000 2.308 81 E HA 0.520 4.870 4.350 -0.000 0.000 0.275 81 E C -0.574 175.999 176.600 -0.045 0.000 0.890 81 E CA -1.081 55.295 56.400 -0.039 0.000 0.754 81 E CB 1.433 31.121 29.700 -0.020 0.000 1.207 81 E HN 0.382 nan 8.360 nan 0.000 0.426 82 N N 2.301 120.935 118.700 -0.109 0.000 2.725 82 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 82 N C -0.559 174.972 175.510 0.036 0.000 1.103 82 N CA 1.456 54.469 53.050 -0.062 0.000 0.707 82 N CB -1.825 36.678 38.487 0.027 0.000 1.043 82 N HN 0.876 nan 8.380 nan 0.000 0.553 83 H N -3.432 115.684 119.070 0.077 0.000 2.992 83 H HA -0.177 4.379 4.556 -0.000 0.000 0.266 83 H C -0.413 175.002 175.328 0.145 0.000 1.200 83 H CA 1.435 57.553 56.048 0.117 0.000 1.135 83 H CB -1.637 28.178 29.762 0.087 0.000 1.282 83 H HN 0.508 nan 8.280 nan 0.000 0.351 84 K N 0.864 121.352 120.400 0.148 0.000 2.413 84 K HA 0.398 4.718 4.320 -0.000 0.000 0.257 84 K C -0.188 176.423 176.600 0.017 0.000 0.946 84 K CA -1.038 55.310 56.287 0.102 0.000 0.823 84 K CB 2.380 34.914 32.500 0.056 0.000 1.109 84 K HN -0.098 nan 8.250 nan 0.000 0.427 85 L N 3.797 124.973 121.223 -0.078 0.000 2.325 85 L HA 0.190 4.530 4.340 -0.000 0.000 0.284 85 L C -0.884 175.930 176.870 -0.093 0.000 1.089 85 L CA 0.209 54.917 54.840 -0.220 0.000 0.836 85 L CB -0.013 41.648 42.059 -0.663 0.000 1.184 85 L HN 0.430 nan 8.230 nan 0.000 0.444 86 K N 7.192 127.568 120.400 -0.039 0.000 2.334 86 K HA 0.469 4.789 4.320 -0.000 0.000 0.265 86 K C -0.922 175.682 176.600 0.007 0.000 1.039 86 K CA -0.247 56.033 56.287 -0.012 0.000 0.920 86 K CB 1.181 33.675 32.500 -0.011 0.000 1.160 86 K HN 0.572 nan 8.250 nan 0.000 0.451 87 I N 5.468 126.058 120.570 0.033 0.000 2.330 87 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 87 I C 0.044 176.229 176.117 0.114 0.000 1.025 87 I CA -0.503 60.837 61.300 0.066 0.000 1.197 87 I CB 0.474 38.564 38.000 0.150 0.000 1.358 87 I HN 0.600 nan 8.210 nan 0.000 0.467 88 R N 5.345 125.903 120.500 0.097 0.000 2.733 88 R HA 0.628 4.968 4.340 -0.000 0.000 0.272 88 R C -3.303 172.821 176.300 -0.293 0.000 1.029 88 R CA -2.000 54.136 56.100 0.061 0.000 0.888 88 R CB 0.988 31.273 30.300 -0.026 0.000 1.251 88 R HN 0.010 nan 8.270 nan 0.000 0.464 89 P HA 0.066 nan 4.420 nan 0.000 0.271 89 P C -0.904 176.224 177.300 -0.286 0.000 1.216 89 P CA -0.200 62.447 63.100 -0.756 0.000 0.776 89 P CB 0.498 31.896 31.700 -0.503 0.000 0.881 90 K N 2.341 122.651 120.400 -0.150 0.000 2.448 90 K HA -0.062 4.257 4.320 -0.000 0.000 0.278 90 K C 1.424 178.052 176.600 0.046 0.000 1.009 90 K CA 0.206 56.501 56.287 0.013 0.000 0.995 90 K CB 0.341 32.944 32.500 0.173 0.000 0.917 90 K HN 0.403 nan 8.250 nan 0.000 0.481 91 K N 2.620 123.027 120.400 0.012 0.000 2.211 91 K HA -0.177 4.143 4.320 -0.000 0.000 0.204 91 K C 1.320 177.918 176.600 -0.003 0.000 1.047 91 K CA 1.591 57.874 56.287 -0.007 0.000 0.935 91 K CB 0.271 32.761 32.500 -0.016 0.000 0.728 91 K HN 0.563 nan 8.250 nan 0.000 0.452 92 E N -0.638 119.561 120.200 -0.003 0.000 2.489 92 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 92 E C 0.441 176.881 176.600 -0.266 0.000 1.057 92 E CA 0.515 56.836 56.400 -0.132 0.000 0.866 92 E CB 0.047 29.625 29.700 -0.203 0.000 0.916 92 E HN 0.317 nan 8.360 nan 0.000 0.500 93 F N 0.625 120.576 119.950 0.001 0.000 2.683 93 F HA 0.375 4.902 4.527 -0.000 0.000 0.306 93 F C 1.842 177.708 175.800 0.110 0.000 1.102 93 F CA -0.495 57.527 58.000 0.038 0.000 1.244 93 F CB 0.531 39.539 39.000 0.014 0.000 1.029 93 F HN -0.158 nan 8.300 nan 0.000 0.545 94 R N -0.017 120.560 120.500 0.127 0.000 2.235 94 R HA 0.018 4.358 4.340 -0.000 0.000 0.213 94 R C 1.286 177.576 176.300 -0.016 0.000 1.059 94 R CA 0.701 56.783 56.100 -0.029 0.000 0.997 94 R CB 0.066 30.328 30.300 -0.063 0.000 0.884 94 R HN -0.045 nan 8.270 nan 0.000 0.462 95 K N -0.101 120.352 120.400 0.088 0.000 2.397 95 K HA 0.118 4.438 4.320 -0.000 0.000 0.202 95 K C -0.290 176.355 176.600 0.075 0.000 1.022 95 K CA 0.188 56.503 56.287 0.047 0.000 1.141 95 K CB 0.362 32.867 32.500 0.009 0.000 0.857 95 K HN 0.191 nan 8.250 nan 0.000 0.514 96 H N -0.414 118.729 119.070 0.122 0.000 2.523 96 H HA 0.291 4.847 4.556 -0.000 0.000 0.345 96 H C 0.409 175.894 175.328 0.262 0.000 1.261 96 H CA 0.204 56.392 56.048 0.232 0.000 1.343 96 H CB 1.127 31.140 29.762 0.417 0.000 1.650 96 H HN -0.170 nan 8.280 nan 0.000 0.591 97 T N -0.898 113.884 114.554 0.380 0.000 2.876 97 T HA 0.441 4.791 4.350 -0.000 0.000 0.277 97 T C 0.227 175.160 174.700 0.388 0.000 0.997 97 T CA -0.145 62.146 62.100 0.318 0.000 0.966 97 T CB 0.341 69.308 68.868 0.164 0.000 1.312 97 T HN 0.913 nan 8.240 nan 0.000 0.598 98 N N -0.598 118.263 118.700 0.268 0.000 2.753 98 N HA -0.155 4.585 4.740 -0.000 0.000 0.252 98 N C -0.085 175.492 175.510 0.111 0.000 1.071 98 N CA 0.860 54.003 53.050 0.156 0.000 0.690 98 N CB -2.602 35.931 38.487 0.075 0.000 0.906 98 N HN 0.541 nan 8.380 nan 0.000 0.552 99 F N -0.885 119.115 119.950 0.083 0.000 2.668 99 F HA 0.450 4.977 4.527 -0.000 0.000 0.301 99 F C 1.635 177.497 175.800 0.102 0.000 1.106 99 F CA 0.658 58.719 58.000 0.102 0.000 1.289 99 F CB 0.962 40.035 39.000 0.122 0.000 1.006 99 F HN 0.750 nan 8.300 nan 0.000 0.535 100 R N 2.293 122.906 120.500 0.188 0.000 2.565 100 R HA 0.443 4.783 4.340 -0.000 0.000 0.286 100 R C -2.786 173.562 176.300 0.080 0.000 1.256 100 R CA -1.665 54.516 56.100 0.136 0.000 1.238 100 R CB -1.615 28.751 30.300 0.109 0.000 1.153 100 R HN -0.003 nan 8.270 nan 0.000 0.553 101 P HA 0.306 nan 4.420 nan 0.000 0.277 101 P C 0.085 177.405 177.300 0.034 0.000 1.271 101 P CA -0.074 63.038 63.100 0.021 0.000 0.795 101 P CB 1.319 33.017 31.700 -0.002 0.000 1.101 102 T N -1.603 112.957 114.554 0.009 0.000 2.939 102 T HA 0.028 4.378 4.350 -0.000 0.000 0.254 102 T C 0.429 175.147 174.700 0.029 0.000 1.041 102 T CA 0.970 63.080 62.100 0.017 0.000 1.142 102 T CB -0.044 68.827 68.868 0.004 0.000 0.874 102 T HN 0.547 nan 8.240 nan 0.000 0.452 103 E N -0.282 119.931 120.200 0.022 0.000 2.291 103 E HA 0.492 4.842 4.350 -0.000 0.000 0.276 103 E C -1.930 174.717 176.600 0.079 0.000 0.896 103 E CA -0.591 55.836 56.400 0.046 0.000 0.774 103 E CB 1.455 31.168 29.700 0.022 0.000 1.227 103 E HN 0.002 nan 8.360 nan 0.000 0.413 107 T N 4.477 119.068 114.554 0.061 0.000 2.749 107 T HA 0.870 5.220 4.350 -0.000 0.000 0.287 107 T C 0.118 174.872 174.700 0.091 0.000 0.970 107 T CA 0.249 62.390 62.100 0.069 0.000 0.980 107 T CB 1.669 70.561 68.868 0.040 0.000 0.924 107 T HN 1.169 nan 8.240 nan 0.000 0.456 108 A N 3.748 126.650 122.820 0.136 0.000 2.564 108 A HA 0.943 5.263 4.320 -0.000 0.000 0.288 108 A C -1.093 176.561 177.584 0.116 0.000 1.164 108 A CA -1.053 51.101 52.037 0.195 0.000 0.712 108 A CB 1.597 20.790 19.000 0.322 0.000 1.303 108 A HN 0.892 nan 8.150 nan 0.000 0.418 109 N N -0.971 117.817 118.700 0.148 0.000 2.859 109 N HA 0.634 5.374 4.740 -0.000 0.000 0.250 109 N C -1.116 174.414 175.510 0.034 0.000 1.341 109 N CA 0.116 53.097 53.050 -0.114 0.000 0.881 109 N CB 1.849 40.241 38.487 -0.159 0.000 1.516 109 N HN 1.281 nan 8.380 nan 0.000 0.503 110 S N -0.202 115.450 115.700 -0.081 0.000 2.672 110 S HA 0.464 4.934 4.470 -0.000 0.000 0.271 110 S C 0.148 174.709 174.600 -0.065 0.000 1.171 110 S CA -0.863 57.258 58.200 -0.131 0.000 0.817 110 S CB 2.446 65.402 63.200 -0.406 0.000 1.150 110 S HN 0.663 nan 8.310 nan 0.000 0.478 111 R N 0.281 120.736 120.500 -0.075 0.000 2.140 111 R HA 0.324 4.664 4.340 -0.000 0.000 0.213 111 R C -0.048 176.259 176.300 0.012 0.000 1.059 111 R CA 0.560 56.643 56.100 -0.029 0.000 1.000 111 R CB -0.120 30.161 30.300 -0.032 0.000 0.910 111 R HN 0.544 nan 8.270 nan 0.000 0.455 112 N N -0.076 118.632 118.700 0.013 0.000 2.571 112 N HA 0.402 5.142 4.740 -0.000 0.000 0.273 112 N C -1.788 173.786 175.510 0.105 0.000 1.340 112 N CA -0.657 52.432 53.050 0.066 0.000 0.789 112 N CB 2.505 41.013 38.487 0.036 0.000 1.514 112 N HN -0.144 nan 8.380 nan 0.000 0.499 113 L N 1.286 122.612 121.223 0.171 0.000 2.737 113 L HA 0.270 4.610 4.340 -0.000 0.000 0.261 113 L C 0.171 177.197 176.870 0.260 0.000 0.949 113 L CA -0.241 54.712 54.840 0.188 0.000 0.952 113 L CB 1.038 43.219 42.059 0.204 0.000 1.337 113 L HN 0.718 nan 8.230 nan 0.000 0.430 114 K N 2.470 122.880 120.400 0.018 0.000 2.373 114 K HA 0.351 4.671 4.320 -0.000 0.000 0.200 114 K C 0.151 176.407 176.600 -0.573 0.000 1.054 114 K CA -0.267 55.945 56.287 -0.125 0.000 1.065 114 K CB 0.885 33.361 32.500 -0.039 0.000 0.886 114 K HN 0.322 nan 8.250 nan 0.000 0.546 115 K N 1.073 121.147 120.400 -0.544 0.000 2.535 115 K HA 0.304 4.624 4.320 -0.000 0.000 0.251 115 K C -2.241 174.139 176.600 -0.368 0.000 0.942 115 K CA -0.920 55.044 56.287 -0.539 0.000 0.798 115 K CB 1.821 34.166 32.500 -0.257 0.000 1.267 115 K HN 0.084 nan 8.250 nan 0.000 0.434 116 L N 3.288 124.316 121.223 -0.324 0.000 2.404 116 L HA 0.712 5.052 4.340 -0.000 0.000 0.272 116 L C -1.707 175.142 176.870 -0.035 0.000 0.980 116 L CA -0.118 54.678 54.840 -0.072 0.000 0.836 116 L CB 1.715 43.855 42.059 0.135 0.000 1.238 116 L HN 0.685 nan 8.230 nan 0.000 0.408 117 A N 4.582 127.388 122.820 -0.023 0.000 2.310 117 A HA 0.927 5.247 4.320 -0.000 0.000 0.304 117 A C -0.661 176.924 177.584 0.000 0.000 1.231 117 A CA 0.024 52.051 52.037 -0.017 0.000 0.799 117 A CB 0.943 19.924 19.000 -0.031 0.000 1.162 117 A HN 1.078 nan 8.150 nan 0.000 0.486 118 A N 1.858 124.683 122.820 0.008 0.000 2.318 118 A HA 0.867 5.187 4.320 -0.000 0.000 0.324 118 A C -0.049 177.535 177.584 0.001 0.000 1.170 118 A CA 0.026 52.067 52.037 0.007 0.000 0.810 118 A CB 1.145 20.152 19.000 0.012 0.000 1.198 118 A HN 2.216 nan 8.150 nan 0.000 0.484 119 A N 1.969 124.790 122.820 0.002 0.000 2.385 119 A HA 0.862 5.182 4.320 -0.000 0.000 0.290 119 A C 0.428 178.017 177.584 0.008 0.000 1.094 119 A CA 0.325 52.363 52.037 0.001 0.000 0.729 119 A CB 0.455 19.454 19.000 -0.002 0.000 1.194 119 A HN 2.865 nan 8.150 nan 0.000 0.442 120 G N 0.729 109.532 108.800 0.006 0.000 2.451 120 G HA2 0.076 4.036 3.960 -0.000 0.000 0.208 120 G HA3 0.076 4.036 3.960 -0.000 0.000 0.208 120 G C -0.002 174.908 174.900 0.017 0.000 1.248 120 G CA -0.271 44.838 45.100 0.015 0.000 0.989 120 G HN 1.480 nan 8.290 nan 0.000 0.559 121 S N 1.639 117.358 115.700 0.032 0.000 2.701 121 S HA 0.571 5.041 4.470 -0.000 0.000 0.317 121 S C 0.455 175.067 174.600 0.019 0.000 1.149 121 S CA 0.708 58.928 58.200 0.034 0.000 1.052 121 S CB -0.082 63.151 63.200 0.056 0.000 1.257 121 S HN 1.495 nan 8.310 nan 0.000 0.532 122 T N 0.216 114.773 114.554 0.006 0.000 2.916 122 T HA 0.494 4.844 4.350 -0.000 0.000 0.305 122 T C -1.174 173.540 174.700 0.024 0.000 1.119 122 T CA -0.835 61.260 62.100 -0.008 0.000 1.008 122 T CB 1.422 70.272 68.868 -0.030 0.000 1.129 122 T HN 0.531 nan 8.240 nan 0.000 0.480 123 H N 0.974 120.024 119.070 -0.033 0.000 2.800 123 H HA 0.630 5.186 4.556 -0.000 0.000 0.322 123 H C -1.303 174.034 175.328 0.014 0.000 0.979 123 H CA -0.708 55.338 56.048 -0.004 0.000 1.277 123 H CB 1.045 30.810 29.762 0.006 0.000 1.484 123 H HN 0.593 nan 8.280 nan 0.000 0.512 124 V N 5.751 125.732 119.914 0.112 0.000 2.311 124 V HA 0.199 4.318 4.120 -0.000 0.000 0.275 124 V C -0.281 175.956 176.094 0.238 0.000 1.022 124 V CA -0.914 61.486 62.300 0.165 0.000 0.830 124 V CB 0.842 32.732 31.823 0.113 0.000 1.012 124 V HN 0.799 nan 8.190 nan 0.000 0.452 125 N N 5.315 124.209 118.700 0.324 0.000 2.457 125 N HA 0.377 5.117 4.740 -0.000 0.000 0.250 125 N C -0.527 175.216 175.510 0.388 0.000 0.982 125 N CA -0.506 52.782 53.050 0.397 0.000 0.941 125 N CB 1.906 40.620 38.487 0.377 0.000 1.120 125 N HN 0.412 nan 8.380 nan 0.000 0.505 126 I N 2.801 123.628 120.570 0.427 0.000 2.260 126 I HA 0.079 4.249 4.170 -0.000 0.000 0.297 126 I C 0.854 177.190 176.117 0.365 0.000 1.143 126 I CA -0.169 61.377 61.300 0.409 0.000 1.271 126 I CB -0.389 37.828 38.000 0.362 0.000 1.461 126 I HN 0.191 nan 8.210 nan 0.000 0.530 127 N N 3.421 122.278 118.700 0.261 0.000 2.370 127 N HA -0.013 4.727 4.740 -0.000 0.000 0.198 127 N C 0.534 176.096 175.510 0.087 0.000 1.156 127 N CA 0.061 53.200 53.050 0.148 0.000 0.839 127 N CB 0.465 38.976 38.487 0.040 0.000 0.989 127 N HN 0.615 nan 8.380 nan 0.000 0.468 128 S N -0.886 114.867 115.700 0.088 0.000 2.667 128 S HA 0.667 5.137 4.470 -0.000 0.000 0.292 128 S C -3.121 171.494 174.600 0.025 0.000 1.126 128 S CA -1.565 56.653 58.200 0.031 0.000 0.881 128 S CB 2.395 65.582 63.200 -0.023 0.000 1.132 128 S HN -0.252 nan 8.310 nan 0.000 0.492 129 P HA 0.328 nan 4.420 nan 0.000 0.268 129 P C -1.108 176.148 177.300 -0.072 0.000 1.204 129 P CA -0.226 62.853 63.100 -0.035 0.000 0.768 129 P CB 0.273 31.952 31.700 -0.036 0.000 0.842 130 L N 3.357 124.483 121.223 -0.162 0.000 2.334 130 L HA 0.685 5.025 4.340 -0.000 0.000 0.276 130 L C -0.538 176.131 176.870 -0.335 0.000 1.014 130 L CA -0.193 54.513 54.840 -0.224 0.000 0.815 130 L CB 2.147 43.966 42.059 -0.400 0.000 1.268 130 L HN 0.274 nan 8.230 nan 0.000 0.428 131 Q N 3.148 122.823 119.800 -0.207 0.000 2.327 131 Q HA 0.880 5.220 4.340 -0.000 0.000 0.265 131 Q C -1.946 174.066 176.000 0.021 0.000 0.993 131 Q CA -0.206 55.468 55.803 -0.215 0.000 0.885 131 Q CB 1.707 30.363 28.738 -0.138 0.000 1.379 131 Q HN 1.501 nan 8.270 nan 0.000 0.408 132 A N 1.995 124.897 122.820 0.136 0.000 2.608 132 A HA 0.591 4.911 4.320 -0.000 0.000 0.292 132 A C 0.407 178.168 177.584 0.294 0.000 1.066 132 A CA 0.109 52.314 52.037 0.280 0.000 0.676 132 A CB 1.394 20.672 19.000 0.463 0.000 1.277 132 A HN 0.903 nan 8.150 nan 0.000 0.413 133 E N 0.364 120.682 120.200 0.195 0.000 2.015 133 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 133 E C -0.020 176.695 176.600 0.190 0.000 0.991 133 E CA 1.409 57.903 56.400 0.156 0.000 0.802 133 E CB 0.051 29.806 29.700 0.091 0.000 0.759 133 E HN 0.672 nan 8.360 nan 0.000 0.447 134 E N -0.400 119.898 120.200 0.164 0.000 2.224 134 E HA 0.308 4.658 4.350 -0.000 0.000 0.265 134 E C -1.603 175.068 176.600 0.118 0.000 0.878 134 E CA -0.525 55.943 56.400 0.113 0.000 0.759 134 E CB 1.815 31.538 29.700 0.039 0.000 1.164 134 E HN 0.068 nan 8.360 nan 0.000 0.414 135 F N 1.786 121.646 119.950 -0.151 0.000 2.546 135 F HA 0.335 4.862 4.527 -0.000 0.000 0.320 135 F C -0.591 175.069 175.800 -0.233 0.000 1.076 135 F CA -0.593 57.254 58.000 -0.255 0.000 0.928 135 F CB 1.666 40.249 39.000 -0.695 0.000 1.189 135 F HN 0.345 nan 8.300 nan 0.000 0.465 136 E N 4.058 123.854 120.200 -0.673 0.000 2.279 136 E HA 0.605 4.955 4.350 -0.000 0.000 0.252 136 E C -1.795 174.579 176.600 -0.377 0.000 0.894 136 E CA -0.739 55.439 56.400 -0.370 0.000 0.785 136 E CB 1.216 30.750 29.700 -0.277 0.000 1.237 136 E HN 0.729 nan 8.360 nan 0.000 0.418 137 A N 3.262 126.049 122.820 -0.055 0.000 2.260 137 A HA 0.734 5.054 4.320 -0.000 0.000 0.314 137 A C 0.004 177.589 177.584 0.001 0.000 1.257 137 A CA -0.158 51.941 52.037 0.102 0.000 0.871 137 A CB 1.287 20.520 19.000 0.388 0.000 1.166 137 A HN 0.543 nan 8.150 nan 0.000 0.522 138 G N 1.098 109.896 108.800 -0.003 0.000 2.544 138 G HA2 0.554 4.514 3.960 -0.000 0.000 0.313 138 G HA3 0.554 4.514 3.960 -0.000 0.000 0.313 138 G C -1.517 173.383 174.900 0.000 0.000 1.316 138 G CA -0.317 44.770 45.100 -0.022 0.000 0.944 138 G HN 0.760 nan 8.290 nan 0.000 0.489 139 L N 2.542 123.762 121.223 -0.004 0.000 2.376 139 L HA 0.830 5.170 4.340 -0.000 0.000 0.275 139 L C -0.097 176.767 176.870 -0.010 0.000 0.987 139 L CA -0.787 54.053 54.840 0.001 0.000 0.828 139 L CB 1.725 43.792 42.059 0.012 0.000 1.249 139 L HN 0.678 nan 8.230 nan 0.000 0.409 140 A N 3.830 126.644 122.820 -0.010 0.000 2.291 140 A HA 0.904 5.223 4.320 -0.000 0.000 0.311 140 A C 0.338 177.917 177.584 -0.009 0.000 1.224 140 A CA 0.305 52.335 52.037 -0.012 0.000 0.821 140 A CB 0.442 19.433 19.000 -0.014 0.000 1.172 140 A HN 1.585 nan 8.150 nan 0.000 0.494 141 G N 0.828 109.623 108.800 -0.010 0.000 2.416 141 G HA2 0.017 3.977 3.960 -0.000 0.000 0.203 141 G HA3 0.017 3.977 3.960 -0.000 0.000 0.203 141 G C 0.190 175.085 174.900 -0.008 0.000 1.227 141 G CA -0.105 44.990 45.100 -0.007 0.000 1.041 141 G HN 1.289 nan 8.290 nan 0.000 0.546 142 S N 1.420 117.117 115.700 -0.005 0.000 2.519 142 S HA 0.566 5.036 4.470 -0.000 0.000 0.245 142 S C 0.909 175.500 174.600 -0.014 0.000 1.152 142 S CA 0.548 58.744 58.200 -0.007 0.000 1.175 142 S CB 0.224 63.425 63.200 0.002 0.000 0.829 142 S HN 1.230 nan 8.310 nan 0.000 0.472 143 G N 1.129 109.915 108.800 -0.023 0.000 2.532 143 G HA2 0.757 4.717 3.960 -0.000 0.000 0.291 143 G HA3 0.757 4.717 3.960 -0.000 0.000 0.291 143 G C -0.542 174.302 174.900 -0.094 0.000 1.349 143 G CA -0.627 44.447 45.100 -0.044 0.000 1.038 143 G HN 0.426 nan 8.290 nan 0.000 0.518 144 I N -0.267 120.202 120.570 -0.168 0.000 2.607 144 I HA 0.338 4.507 4.170 -0.000 0.000 0.290 144 I C -1.072 174.880 176.117 -0.274 0.000 1.129 144 I CA -0.395 60.735 61.300 -0.284 0.000 1.042 144 I CB 2.498 40.162 38.000 -0.560 0.000 1.242 144 I HN 0.179 nan 8.210 nan 0.000 0.421 145 I N 5.638 126.066 120.570 -0.238 0.000 2.410 145 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 145 I C -0.764 175.020 176.117 -0.556 0.000 1.009 145 I CA -0.401 60.757 61.300 -0.236 0.000 1.111 145 I CB 1.711 39.675 38.000 -0.061 0.000 1.262 145 I HN 0.508 nan 8.210 nan 0.000 0.443 146 Q N 5.815 125.356 119.800 -0.431 0.000 2.340 146 Q HA 0.520 4.860 4.340 -0.000 0.000 0.268 146 Q C -1.499 174.315 176.000 -0.309 0.000 1.031 146 Q CA -0.769 54.682 55.803 -0.586 0.000 0.804 146 Q CB 2.744 31.171 28.738 -0.518 0.000 1.286 146 Q HN 0.383 nan 8.270 nan 0.000 0.448 147 F N 2.459 122.141 119.950 -0.447 0.000 2.308 147 F HA 0.266 4.793 4.527 -0.000 0.000 0.370 147 F C 1.127 176.818 175.800 -0.182 0.000 1.100 147 F CA -0.782 57.093 58.000 -0.208 0.000 1.108 147 F CB 0.390 39.314 39.000 -0.127 0.000 1.293 147 F HN 0.634 nan 8.300 nan 0.000 0.478 148 H N -0.210 118.970 119.070 0.184 0.000 2.524 148 H HA -0.004 4.552 4.556 -0.000 0.000 0.282 148 H C 0.355 175.751 175.328 0.115 0.000 1.016 148 H CA 0.871 56.997 56.048 0.129 0.000 1.270 148 H CB 0.533 30.356 29.762 0.102 0.000 1.394 148 H HN 0.423 nan 8.280 nan 0.000 0.568 149 D N 0.057 120.582 120.400 0.209 0.000 2.687 149 D HA 0.076 4.716 4.640 -0.000 0.000 0.264 149 D C -0.083 176.285 176.300 0.113 0.000 1.091 149 D CA -0.371 53.713 54.000 0.139 0.000 1.123 149 D CB 1.531 42.390 40.800 0.097 0.000 1.407 149 D HN 0.096 nan 8.370 nan 0.000 0.591 150 T N -1.217 113.401 114.554 0.106 0.000 2.939 150 T HA 0.456 4.806 4.350 -0.000 0.000 0.319 150 T C -0.057 174.644 174.700 0.000 0.000 1.082 150 T CA -0.463 61.721 62.100 0.140 0.000 1.133 150 T CB 0.515 69.478 68.868 0.159 0.000 1.019 150 T HN 0.424 nan 8.240 nan 0.000 0.548 151 A N 2.684 125.484 122.820 -0.032 0.000 2.522 151 A HA 0.603 4.923 4.320 -0.000 0.000 0.285 151 A C -0.033 177.181 177.584 -0.617 0.000 1.198 151 A CA -0.858 50.958 52.037 -0.368 0.000 0.742 151 A CB 1.157 20.087 19.000 -0.116 0.000 1.176 151 A HN 0.793 nan 8.150 nan 0.000 0.444 152 S N 1.780 116.982 115.700 -0.830 0.000 2.437 152 S HA 0.864 5.334 4.470 -0.000 0.000 0.305 152 S C -0.836 173.211 174.600 -0.922 0.000 1.109 152 S CA -0.130 57.717 58.200 -0.589 0.000 1.099 152 S CB 0.237 63.288 63.200 -0.248 0.000 1.004 152 S HN 0.497 nan 8.310 nan 0.000 0.475 153 F N -0.447 119.538 119.950 0.058 0.000 2.664 153 F HA 0.468 4.995 4.527 -0.000 0.000 0.317 153 F C 1.316 177.152 175.800 0.060 0.000 1.108 153 F CA -1.075 56.959 58.000 0.056 0.000 0.957 153 F CB 0.938 39.981 39.000 0.071 0.000 1.365 153 F HN 0.361 nan 8.300 nan 0.000 0.475 154 T N -0.758 113.955 114.554 0.265 0.000 2.866 154 T HA 0.092 4.442 4.350 -0.000 0.000 0.250 154 T C 0.089 174.877 174.700 0.148 0.000 1.033 154 T CA 0.818 63.014 62.100 0.159 0.000 1.145 154 T CB -0.120 68.812 68.868 0.108 0.000 0.866 154 T HN 0.294 nan 8.240 nan 0.000 0.434 155 N N 1.539 120.323 118.700 0.140 0.000 2.399 155 N HA 0.524 5.264 4.740 -0.000 0.000 0.280 155 N C -1.659 173.866 175.510 0.026 0.000 1.008 155 N CA -0.546 52.543 53.050 0.066 0.000 0.894 155 N CB 1.986 40.488 38.487 0.026 0.000 1.273 155 N HN 0.095 nan 8.380 nan 0.000 0.486 156 L N 1.201 122.407 121.223 -0.028 0.000 2.325 156 L HA 0.674 5.014 4.340 -0.000 0.000 0.281 156 L C -0.267 176.519 176.870 -0.139 0.000 1.004 156 L CA -0.704 54.051 54.840 -0.143 0.000 0.823 156 L CB 0.614 42.587 42.059 -0.144 0.000 1.236 156 L HN 0.547 nan 8.230 nan 0.000 0.415 157 K N 6.277 126.597 120.400 -0.133 0.000 2.339 157 K HA 0.751 5.070 4.320 -0.000 0.000 0.264 157 K C -1.015 175.491 176.600 -0.156 0.000 0.986 157 K CA -0.149 56.050 56.287 -0.147 0.000 0.866 157 K CB 0.815 33.242 32.500 -0.123 0.000 1.103 157 K HN 0.687 nan 8.250 nan 0.000 0.441 158 I N 2.544 122.986 120.570 -0.213 0.000 2.389 158 I HA 0.298 4.468 4.170 -0.000 0.000 0.288 158 I C -0.241 175.769 176.117 -0.178 0.000 0.999 158 I CA -0.727 60.423 61.300 -0.250 0.000 1.129 158 I CB 1.999 39.727 38.000 -0.453 0.000 1.288 158 I HN 0.695 nan 8.210 nan 0.000 0.444 159 E N 7.517 127.641 120.200 -0.127 0.000 2.185 159 E HA 0.586 4.936 4.350 -0.000 0.000 0.261 159 E C -1.055 175.506 176.600 -0.064 0.000 0.879 159 E CA -0.507 55.841 56.400 -0.087 0.000 0.756 159 E CB 2.649 32.305 29.700 -0.073 0.000 1.152 159 E HN 0.465 nan 8.360 nan 0.000 0.416 160 I N 2.036 122.575 120.570 -0.051 0.000 2.436 160 I HA 0.541 4.711 4.170 -0.000 0.000 0.289 160 I C -0.549 175.553 176.117 -0.025 0.000 1.010 160 I CA -0.893 60.387 61.300 -0.032 0.000 1.098 160 I CB 1.876 39.861 38.000 -0.026 0.000 1.266 160 I HN 0.480 nan 8.210 nan 0.000 0.434 161 A N 4.967 127.774 122.820 -0.021 0.000 2.363 161 A HA 0.908 5.228 4.320 -0.000 0.000 0.296 161 A C 0.055 177.630 177.584 -0.015 0.000 1.237 161 A CA 0.027 52.053 52.037 -0.018 0.000 0.773 161 A CB 0.958 19.947 19.000 -0.020 0.000 1.153 161 A HN 1.086 nan 8.150 nan 0.000 0.473 162 G N 0.339 109.131 108.800 -0.014 0.000 2.280 162 G HA2 0.187 4.147 3.960 -0.000 0.000 0.277 162 G HA3 0.187 4.147 3.960 -0.000 0.000 0.277 162 G C 0.067 174.960 174.900 -0.012 0.000 1.288 162 G CA -0.097 44.996 45.100 -0.012 0.000 1.075 162 G HN 1.105 nan 8.290 nan 0.000 0.480 163 S N 0.934 116.628 115.700 -0.011 0.000 2.526 163 S HA 0.538 5.008 4.470 -0.000 0.000 0.247 163 S C 1.024 175.616 174.600 -0.014 0.000 1.076 163 S CA 0.494 58.688 58.200 -0.011 0.000 1.105 163 S CB 0.280 63.475 63.200 -0.008 0.000 0.793 163 S HN 1.215 nan 8.310 nan 0.000 0.458 164 G N 0.960 109.751 108.800 -0.015 0.000 2.535 164 G HA2 0.470 4.430 3.960 -0.000 0.000 0.282 164 G HA3 0.470 4.430 3.960 -0.000 0.000 0.282 164 G C -0.827 174.059 174.900 -0.023 0.000 1.350 164 G CA -0.307 44.780 45.100 -0.022 0.000 1.039 164 G HN 0.260 nan 8.290 nan 0.000 0.509 165 D N -1.256 119.122 120.400 -0.037 0.000 2.819 165 D HA 0.418 5.058 4.640 -0.000 0.000 0.232 165 D C -1.680 174.602 176.300 -0.030 0.000 1.160 165 D CA -0.154 53.821 54.000 -0.041 0.000 0.858 165 D CB 2.578 43.330 40.800 -0.080 0.000 1.610 165 D HN 0.176 nan 8.370 nan 0.000 0.481 166 F N 1.904 121.749 119.950 -0.176 0.000 2.536 166 F HA 0.497 5.024 4.527 -0.000 0.000 0.322 166 F C -1.592 174.043 175.800 -0.275 0.000 1.144 166 F CA -0.483 57.370 58.000 -0.245 0.000 0.924 166 F CB 1.307 40.173 39.000 -0.223 0.000 1.181 166 F HN 0.046 nan 8.300 nan 0.000 0.438 167 V N 4.642 123.983 119.914 -0.956 0.000 2.487 167 V HA 0.833 4.953 4.120 -0.000 0.000 0.298 167 V C -0.145 175.374 176.094 -0.958 0.000 1.028 167 V CA -0.551 61.311 62.300 -0.730 0.000 0.860 167 V CB 1.601 33.139 31.823 -0.474 0.000 0.991 167 V HN 1.026 nan 8.190 nan 0.000 0.427 168 G N 1.932 110.375 108.800 -0.595 0.000 2.919 168 G HA2 0.288 4.248 3.960 -0.000 0.000 0.303 168 G HA3 0.288 4.248 3.960 -0.000 0.000 0.303 168 G C 0.011 174.813 174.900 -0.163 0.000 1.611 168 G CA -0.411 44.517 45.100 -0.288 0.000 0.876 168 G HN 0.757 nan 8.290 nan 0.000 0.481 169 H N 0.988 120.036 119.070 -0.037 0.000 2.546 169 H HA 0.058 4.614 4.556 -0.000 0.000 0.277 169 H C 0.497 175.800 175.328 -0.042 0.000 1.004 169 H CA 0.772 56.809 56.048 -0.018 0.000 1.231 169 H CB 0.809 30.570 29.762 -0.002 0.000 1.382 169 H HN 0.354 nan 8.280 nan 0.000 0.580 170 K N 1.302 121.723 120.400 0.036 0.000 3.084 170 K HA 0.315 4.635 4.320 -0.000 0.000 0.172 170 K C -1.018 175.368 176.600 -0.357 0.000 1.078 170 K CA -0.157 56.059 56.287 -0.118 0.000 0.875 170 K CB 1.899 34.469 32.500 0.117 0.000 1.064 170 K HN -0.158 nan 8.250 nan 0.000 0.597 171 V N 1.841 121.475 119.914 -0.467 0.000 2.435 171 V HA 0.397 4.517 4.120 -0.000 0.000 0.290 171 V C -0.922 174.806 176.094 -0.610 0.000 1.030 171 V CA -0.677 61.448 62.300 -0.292 0.000 0.881 171 V CB 0.641 32.510 31.823 0.076 0.000 0.983 171 V HN 0.348 nan 8.190 nan 0.000 0.445 172 Y N 3.637 123.988 120.300 0.085 0.000 2.327 172 Y HA 0.674 5.224 4.550 -0.000 0.000 0.325 172 Y C 0.121 176.069 175.900 0.080 0.000 0.999 172 Y CA -0.807 57.326 58.100 0.054 0.000 1.195 172 Y CB 1.860 40.315 38.460 -0.008 0.000 1.132 172 Y HN 0.866 nan 8.280 nan 0.000 0.455 173 C N -0.140 119.297 119.300 0.227 0.000 3.288 173 C HA 0.602 5.062 4.460 -0.000 0.000 0.318 173 C C 0.882 175.959 174.990 0.146 0.000 1.356 173 C CA -0.799 58.347 59.018 0.214 0.000 1.359 173 C CB 1.975 29.888 27.740 0.287 0.000 1.688 173 C HN 0.812 nan 8.230 nan 0.000 0.467 174 E N 0.638 120.910 120.200 0.121 0.000 2.060 174 E HA 0.120 4.470 4.350 -0.000 0.000 0.189 174 E C 0.228 176.863 176.600 0.058 0.000 0.974 174 E CA 1.293 57.742 56.400 0.082 0.000 0.808 174 E CB 0.233 29.974 29.700 0.068 0.000 0.768 174 E HN 0.799 nan 8.360 nan 0.000 0.453 175 E N -0.059 120.170 120.200 0.049 0.000 2.246 175 E HA 0.371 4.721 4.350 -0.000 0.000 0.266 175 E C -1.291 175.296 176.600 -0.021 0.000 0.880 175 E CA -0.518 55.886 56.400 0.006 0.000 0.762 175 E CB 2.303 31.998 29.700 -0.007 0.000 1.180 175 E HN 0.051 nan 8.360 nan 0.000 0.416 176 L N 3.475 124.652 121.223 -0.077 0.000 2.343 176 L HA 0.467 4.807 4.340 -0.000 0.000 0.278 176 L C -1.504 175.183 176.870 -0.305 0.000 0.996 176 L CA -0.743 54.001 54.840 -0.160 0.000 0.831 176 L CB 0.924 42.900 42.059 -0.138 0.000 1.232 176 L HN 0.408 nan 8.230 nan 0.000 0.413 177 N N 3.797 122.322 118.700 -0.291 0.000 2.476 177 N HA 0.526 5.266 4.740 -0.000 0.000 0.257 177 N C -0.358 174.929 175.510 -0.372 0.000 0.970 177 N CA -0.333 52.522 53.050 -0.326 0.000 0.938 177 N CB 2.128 40.498 38.487 -0.195 0.000 1.144 177 N HN 0.671 nan 8.380 nan 0.000 0.500 178 G N 0.624 109.104 108.800 -0.534 0.000 2.370 178 G HA2 0.416 4.376 3.960 -0.000 0.000 0.317 178 G HA3 0.416 4.376 3.960 -0.000 0.000 0.317 178 G C -0.724 174.100 174.900 -0.125 0.000 1.162 178 G CA -0.218 44.681 45.100 -0.336 0.000 0.922 178 G HN 0.378 nan 8.290 nan 0.000 0.454 182 G N 0.325 109.117 108.800 -0.013 0.000 2.408 182 G HA2 0.380 4.340 3.960 -0.000 0.000 0.682 182 G HA3 0.380 4.340 3.960 -0.000 0.000 0.682 182 G C -0.085 174.805 174.900 -0.016 0.000 1.303 182 G CA -0.256 44.836 45.100 -0.013 0.000 0.966 182 G HN 1.690 nan 8.290 nan 0.000 0.560 183 S N 1.318 117.009 115.700 -0.015 0.000 4.183 183 S HA 0.366 4.836 4.470 -0.000 0.000 0.195 183 S C 0.694 175.282 174.600 -0.019 0.000 1.421 183 S CA 0.279 58.468 58.200 -0.017 0.000 0.920 183 S CB -0.875 62.316 63.200 -0.014 0.000 1.525 183 S HN 0.912 nan 8.310 nan 0.000 0.447 184 N N -0.051 118.636 118.700 -0.021 0.000 2.592 184 N HA 0.652 5.392 4.740 -0.000 0.000 0.292 184 N C -0.804 174.690 175.510 -0.028 0.000 1.260 184 N CA -0.757 52.281 53.050 -0.021 0.000 0.910 184 N CB 0.744 39.222 38.487 -0.015 0.000 1.257 184 N HN -0.025 nan 8.380 nan 0.000 0.569 185 T N -0.146 114.394 114.554 -0.023 0.000 2.912 185 T HA 0.492 4.842 4.350 -0.000 0.000 0.299 185 T C -0.836 173.859 174.700 -0.008 0.000 1.052 185 T CA -0.442 61.638 62.100 -0.033 0.000 0.996 185 T CB 0.615 69.461 68.868 -0.037 0.000 1.070 185 T HN 0.428 nan 8.240 nan 0.000 0.465 186 I N 2.849 123.404 120.570 -0.024 0.000 2.521 186 I HA 0.292 4.462 4.170 -0.000 0.000 0.277 186 I C -0.514 175.594 176.117 -0.015 0.000 1.054 186 I CA -0.853 60.469 61.300 0.038 0.000 1.117 186 I CB 1.552 39.564 38.000 0.019 0.000 1.217 186 I HN 0.291 nan 8.210 nan 0.000 0.469 187 V N 7.235 127.126 119.914 -0.039 0.000 2.427 187 V HA 0.323 4.443 4.120 -0.000 0.000 0.268 187 V C 0.237 176.250 176.094 -0.134 0.000 1.046 187 V CA -0.016 62.210 62.300 -0.123 0.000 0.970 187 V CB 1.050 32.746 31.823 -0.210 0.000 1.001 187 V HN 0.485 nan 8.190 nan 0.000 0.476 188 L N 4.208 125.389 121.223 -0.070 0.000 2.342 188 L HA 0.964 5.304 4.340 -0.000 0.000 0.271 188 L C 0.399 177.268 176.870 -0.003 0.000 1.008 188 L CA -0.355 54.479 54.840 -0.010 0.000 0.818 188 L CB 2.328 44.431 42.059 0.073 0.000 1.296 188 L HN 0.758 nan 8.230 nan 0.000 0.427 189 G N 0.100 108.901 108.800 0.002 0.000 2.733 189 G HA2 0.657 4.617 3.960 -0.000 0.000 0.297 189 G HA3 0.657 4.617 3.960 -0.000 0.000 0.297 189 G C -0.643 174.214 174.900 -0.072 0.000 1.422 189 G CA 0.134 45.252 45.100 0.029 0.000 0.942 189 G HN 0.997 nan 8.290 nan 0.000 0.510 190 G N -0.477 108.282 108.800 -0.069 0.000 2.301 190 G HA2 0.393 4.353 3.960 -0.000 0.000 0.194 190 G HA3 0.393 4.353 3.960 -0.000 0.000 0.194 190 G C -0.523 174.364 174.900 -0.022 0.000 1.266 190 G CA 0.160 45.137 45.100 -0.205 0.000 1.210 190 G HN 1.347 nan 8.290 nan 0.000 0.524 191 T N 0.107 114.670 114.554 0.014 0.000 2.861 191 T HA 0.671 5.021 4.350 -0.000 0.000 0.287 191 T C -0.772 174.006 174.700 0.130 0.000 1.003 191 T CA -0.196 61.994 62.100 0.150 0.000 0.977 191 T CB 1.962 70.990 68.868 0.268 0.000 0.996 191 T HN 1.190 nan 8.240 nan 0.000 0.448 192 V N 2.033 122.020 119.914 0.120 0.000 2.686 192 V HA 0.573 4.693 4.120 -0.000 0.000 0.306 192 V C 1.112 177.266 176.094 0.099 0.000 1.065 192 V CA -0.681 61.685 62.300 0.110 0.000 0.894 192 V CB 1.952 33.837 31.823 0.103 0.000 1.004 192 V HN 0.998 nan 8.190 nan 0.000 0.424 193 G N 4.022 112.872 108.800 0.084 0.000 2.496 193 G HA2 0.105 4.065 3.960 -0.000 0.000 0.214 193 G HA3 0.105 4.065 3.960 -0.000 0.000 0.214 193 G C 0.398 175.330 174.900 0.054 0.000 1.234 193 G CA 0.574 45.714 45.100 0.067 0.000 0.807 193 G HN 0.555 nan 8.290 nan 0.000 0.543 194 I N 1.107 121.697 120.570 0.034 0.000 2.411 194 I HA 0.543 4.713 4.170 -0.000 0.000 0.284 194 I C -0.352 175.755 176.117 -0.016 0.000 1.012 194 I CA -0.750 60.558 61.300 0.013 0.000 1.119 194 I CB 2.123 40.123 38.000 0.000 0.000 1.261 194 I HN 0.191 nan 8.210 nan 0.000 0.448 195 A N 6.004 128.820 122.820 -0.006 0.000 2.292 195 A HA 0.714 5.034 4.320 -0.000 0.000 0.319 195 A C -0.442 177.074 177.584 -0.113 0.000 1.206 195 A CA -0.428 51.565 52.037 -0.073 0.000 0.835 195 A CB 0.703 19.754 19.000 0.085 0.000 1.164 195 A HN 0.739 nan 8.150 nan 0.000 0.505 196 E N 1.533 121.545 120.200 -0.312 0.000 2.255 196 E HA 0.447 4.797 4.350 -0.000 0.000 0.256 196 E C -1.875 174.482 176.600 -0.404 0.000 0.887 196 E CA -0.041 56.223 56.400 -0.226 0.000 0.782 196 E CB 1.686 31.292 29.700 -0.156 0.000 1.214 196 E HN 0.547 nan 8.360 nan 0.000 0.417 197 F N 1.000 120.924 119.950 -0.043 0.000 2.482 197 F HA 0.361 4.888 4.527 -0.000 0.000 0.331 197 F C 0.284 176.056 175.800 -0.045 0.000 1.115 197 F CA -0.630 57.339 58.000 -0.052 0.000 0.955 197 F CB 2.104 41.072 39.000 -0.053 0.000 1.136 197 F HN 0.164 nan 8.300 nan 0.000 0.452 198 S N 4.514 120.287 115.700 0.122 0.000 2.640 198 S HA 0.594 5.064 4.470 -0.000 0.000 0.320 198 S C -0.557 174.078 174.600 0.058 0.000 1.097 198 S CA -0.490 57.747 58.200 0.061 0.000 1.092 198 S CB 0.502 63.709 63.200 0.013 0.000 0.988 198 S HN 0.378 nan 8.310 nan 0.000 0.470 199 I N 2.881 123.477 120.570 0.044 0.000 2.339 199 I HA 0.506 4.676 4.170 -0.000 0.000 0.290 199 I C 0.105 176.225 176.117 0.004 0.000 0.994 199 I CA -0.684 60.628 61.300 0.019 0.000 1.191 199 I CB 1.435 39.435 38.000 -0.000 0.000 1.343 199 I HN 0.618 nan 8.210 nan 0.000 0.458 200 A N 5.427 128.246 122.820 -0.001 0.000 2.273 200 A HA 0.837 5.157 4.320 -0.000 0.000 0.320 200 A C 0.400 177.978 177.584 -0.009 0.000 1.358 200 A CA 0.221 52.255 52.037 -0.006 0.000 0.910 200 A CB 0.386 19.382 19.000 -0.007 0.000 1.159 200 A HN 1.057 nan 8.150 nan 0.000 0.526 201 G N 0.834 109.627 108.800 -0.011 0.000 2.384 201 G HA2 0.011 3.971 3.960 -0.000 0.000 0.200 201 G HA3 0.011 3.971 3.960 -0.000 0.000 0.200 201 G C 0.221 175.111 174.900 -0.017 0.000 1.205 201 G CA -0.099 44.993 45.100 -0.013 0.000 1.116 201 G HN 1.125 nan 8.290 nan 0.000 0.547 202 S N 1.301 116.990 115.700 -0.019 0.000 2.506 202 S HA 0.533 5.003 4.470 -0.000 0.000 0.245 202 S C 0.957 175.538 174.600 -0.031 0.000 1.088 202 S CA 0.523 58.709 58.200 -0.024 0.000 1.099 202 S CB 0.267 63.455 63.200 -0.020 0.000 0.805 202 S HN 1.344 nan 8.310 nan 0.000 0.461 203 G N 1.218 109.998 108.800 -0.033 0.000 2.594 203 G HA2 0.397 4.357 3.960 -0.000 0.000 0.243 203 G HA3 0.397 4.357 3.960 -0.000 0.000 0.243 203 G C -0.360 174.500 174.900 -0.066 0.000 1.229 203 G CA 0.059 45.134 45.100 -0.042 0.000 0.843 203 G HN 0.295 nan 8.290 nan 0.000 0.578 204 T N -0.116 114.391 114.554 -0.078 0.000 2.841 204 T HA 0.487 4.837 4.350 -0.000 0.000 0.283 204 T C -0.596 174.013 174.700 -0.152 0.000 1.000 204 T CA -0.336 61.698 62.100 -0.110 0.000 0.977 204 T CB 1.956 70.773 68.868 -0.086 0.000 0.979 204 T HN 0.317 nan 8.240 nan 0.000 0.446 205 V N 4.055 123.834 119.914 -0.225 0.000 2.380 205 V HA 0.427 4.547 4.120 -0.000 0.000 0.286 205 V C -0.141 175.778 176.094 -0.292 0.000 1.015 205 V CA -0.809 61.308 62.300 -0.305 0.000 0.834 205 V CB 1.367 32.847 31.823 -0.571 0.000 1.009 205 V HN 0.710 nan 8.190 nan 0.000 0.428 206 R N 3.807 124.177 120.500 -0.217 0.000 2.233 206 R HA 0.670 5.010 4.340 -0.000 0.000 0.334 206 R C 0.252 176.456 176.300 -0.159 0.000 1.037 206 R CA -0.159 55.813 56.100 -0.212 0.000 0.920 206 R CB 1.475 31.704 30.300 -0.118 0.000 1.137 206 R HN 0.757 nan 8.270 nan 0.000 0.492 207 A N 2.814 125.515 122.820 -0.198 0.000 2.585 207 A HA 0.181 4.501 4.320 -0.000 0.000 0.281 207 A C 0.374 178.012 177.584 0.089 0.000 0.945 207 A CA -0.409 51.598 52.037 -0.050 0.000 1.031 207 A CB 0.038 19.004 19.000 -0.057 0.000 1.221 207 A HN 0.554 nan 8.150 nan 0.000 0.496 208 F N 0.882 120.882 119.950 0.083 0.000 2.202 208 F HA -0.110 4.416 4.527 -0.000 0.000 0.301 208 F C 1.204 177.093 175.800 0.149 0.000 1.082 208 F CA 1.547 59.633 58.000 0.143 0.000 1.313 208 F CB 0.033 39.101 39.000 0.114 0.000 1.024 208 F HN 0.282 nan 8.300 nan 0.000 0.495 209 D N -1.427 119.142 120.400 0.281 0.000 2.336 209 D HA 0.004 4.644 4.640 -0.000 0.000 0.229 209 D C 0.130 176.494 176.300 0.107 0.000 1.061 209 D CA 0.345 54.441 54.000 0.161 0.000 0.875 209 D CB -0.327 40.563 40.800 0.150 0.000 0.904 209 D HN 0.098 nan 8.370 nan 0.000 0.525 210 C N 1.724 121.108 119.300 0.139 0.000 2.264 210 C HA 0.396 4.856 4.460 -0.000 0.000 0.322 210 C C 0.852 175.934 174.990 0.152 0.000 1.210 210 C CA -0.377 58.705 59.018 0.108 0.000 1.539 210 C CB -0.943 26.860 27.740 0.106 0.000 2.167 210 C HN 0.110 nan 8.230 nan 0.000 0.463 214 E N 0.287 120.524 120.200 0.060 0.000 2.317 214 E HA 0.612 4.962 4.350 -0.000 0.000 0.270 214 E C -1.382 175.243 176.600 0.040 0.000 0.885 214 E CA -0.936 55.483 56.400 0.033 0.000 0.760 214 E CB 3.172 32.883 29.700 0.019 0.000 1.227 214 E HN -0.069 nan 8.360 nan 0.000 0.434 215 L N 1.617 122.853 121.223 0.021 0.000 2.438 215 L HA 0.420 4.760 4.340 -0.000 0.000 0.270 215 L C -1.445 175.437 176.870 0.019 0.000 0.972 215 L CA -0.235 54.633 54.840 0.046 0.000 0.831 215 L CB 1.870 43.964 42.059 0.059 0.000 1.273 215 L HN 0.634 nan 8.230 nan 0.000 0.405 216 E N 4.808 125.028 120.200 0.034 0.000 2.216 216 E HA 0.652 5.002 4.350 -0.000 0.000 0.260 216 E C -1.501 175.128 176.600 0.049 0.000 0.880 216 E CA -0.604 55.806 56.400 0.018 0.000 0.765 216 E CB 1.157 30.854 29.700 -0.004 0.000 1.174 216 E HN 0.859 nan 8.360 nan 0.000 0.417 217 C N 1.976 121.307 119.300 0.051 0.000 3.090 217 C HA 0.760 5.220 4.460 -0.000 0.000 0.305 217 C C -1.056 173.959 174.990 0.041 0.000 1.292 217 C CA -1.028 58.037 59.018 0.079 0.000 1.482 217 C CB 1.274 29.081 27.740 0.112 0.000 1.897 217 C HN 0.705 nan 8.230 nan 0.000 0.469 218 K N 1.553 121.979 120.400 0.043 0.000 2.507 218 K HA 0.697 5.017 4.320 -0.000 0.000 0.251 218 K C -1.521 175.091 176.600 0.020 0.000 0.943 218 K CA -0.344 55.957 56.287 0.022 0.000 0.794 218 K CB 2.041 34.549 32.500 0.013 0.000 1.188 218 K HN 0.721 nan 8.250 nan 0.000 0.428 219 I N 2.195 122.771 120.570 0.009 0.000 2.382 219 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 219 I C -0.376 175.740 176.117 -0.001 0.000 1.002 219 I CA -0.822 60.479 61.300 0.001 0.000 1.135 219 I CB 1.897 39.892 38.000 -0.007 0.000 1.288 219 I HN 0.617 nan 8.210 nan 0.000 0.448 220 A N 5.407 128.225 122.820 -0.002 0.000 2.412 220 A HA 0.844 5.164 4.320 -0.000 0.000 0.334 220 A C 0.435 178.015 177.584 -0.006 0.000 1.419 220 A CA 0.225 52.259 52.037 -0.004 0.000 0.930 220 A CB 0.108 19.106 19.000 -0.004 0.000 1.149 220 A HN 1.062 nan 8.150 nan 0.000 0.515 221 G N 0.412 109.208 108.800 -0.007 0.000 2.225 221 G HA2 0.080 4.040 3.960 -0.000 0.000 0.203 221 G HA3 0.080 4.040 3.960 -0.000 0.000 0.203 221 G C 0.236 175.130 174.900 -0.010 0.000 1.335 221 G CA 0.011 45.105 45.100 -0.009 0.000 1.183 221 G HN 0.889 nan 8.290 nan 0.000 0.488 222 S N 1.143 116.835 115.700 -0.013 0.000 2.601 222 S HA 0.525 4.995 4.470 -0.000 0.000 0.244 222 S C 1.037 175.623 174.600 -0.023 0.000 1.001 222 S CA 0.558 58.749 58.200 -0.015 0.000 0.984 222 S CB 0.398 63.590 63.200 -0.013 0.000 0.842 222 S HN 1.350 nan 8.310 nan 0.000 0.474 223 G N 1.681 110.465 108.800 -0.026 0.000 2.720 223 G HA2 0.262 4.222 3.960 -0.000 0.000 0.237 223 G HA3 0.262 4.222 3.960 -0.000 0.000 0.237 223 G C -0.624 174.245 174.900 -0.051 0.000 1.239 223 G CA 0.051 45.127 45.100 -0.040 0.000 0.847 223 G HN 0.306 nan 8.290 nan 0.000 0.593 224 D N -0.532 119.823 120.400 -0.076 0.000 2.787 224 D HA 0.474 5.114 4.640 -0.000 0.000 0.246 224 D C -0.758 175.452 176.300 -0.150 0.000 1.150 224 D CA -0.543 53.401 54.000 -0.094 0.000 0.864 224 D CB 1.307 42.056 40.800 -0.086 0.000 1.481 224 D HN 0.209 nan 8.370 nan 0.000 0.509 225 I N 2.693 123.167 120.570 -0.160 0.000 2.478 225 I HA 0.262 4.432 4.170 -0.000 0.000 0.287 225 I C -0.319 175.642 176.117 -0.261 0.000 1.042 225 I CA -0.622 60.537 61.300 -0.235 0.000 1.067 225 I CB 1.967 39.842 38.000 -0.208 0.000 1.233 225 I HN 0.203 nan 8.210 nan 0.000 0.431 226 E N 5.502 125.451 120.200 -0.418 0.000 2.158 226 E HA 0.805 5.155 4.350 -0.000 0.000 0.271 226 E C -0.922 175.332 176.600 -0.576 0.000 0.911 226 E CA -0.642 55.300 56.400 -0.763 0.000 0.767 226 E CB 2.527 31.410 29.700 -1.363 0.000 1.120 226 E HN 0.670 nan 8.360 nan 0.000 0.405 227 A N 2.680 125.363 122.820 -0.228 0.000 2.612 227 A HA 0.568 4.888 4.320 -0.000 0.000 0.293 227 A C -1.963 175.863 177.584 0.403 0.000 1.075 227 A CA -0.699 51.403 52.037 0.108 0.000 0.680 227 A CB 0.995 20.032 19.000 0.061 0.000 1.279 227 A HN 0.540 nan 8.150 nan 0.000 0.411 228 F N 1.949 122.056 119.950 0.263 0.000 2.388 228 F HA 0.610 5.137 4.527 -0.000 0.000 0.358 228 F C -0.547 175.355 175.800 0.170 0.000 1.122 228 F CA -0.434 57.709 58.000 0.239 0.000 1.056 228 F CB 1.398 40.513 39.000 0.193 0.000 1.155 228 F HN 0.360 nan 8.300 nan 0.000 0.461 229 V N 7.247 127.188 119.914 0.045 0.000 2.513 229 V HA 0.283 4.403 4.120 -0.000 0.000 0.299 229 V C 0.365 176.489 176.094 0.049 0.000 1.035 229 V CA -0.521 61.831 62.300 0.087 0.000 0.889 229 V CB 1.397 33.207 31.823 -0.022 0.000 0.988 229 V HN 0.728 nan 8.190 nan 0.000 0.440 230 V N 2.636 122.643 119.914 0.156 0.000 2.521 230 V HA 0.044 4.164 4.120 -0.000 0.000 0.239 230 V C 1.395 177.535 176.094 0.076 0.000 1.053 230 V CA 1.161 63.560 62.300 0.166 0.000 1.073 230 V CB -0.201 31.743 31.823 0.202 0.000 0.746 230 V HN 0.890 nan 8.190 nan 0.000 0.476 231 N N -0.566 118.164 118.700 0.050 0.000 2.612 231 N HA 0.172 4.912 4.740 -0.000 0.000 0.224 231 N C 0.523 176.028 175.510 -0.009 0.000 1.051 231 N CA 0.283 53.348 53.050 0.025 0.000 0.889 231 N CB 0.952 39.458 38.487 0.033 0.000 1.449 231 N HN 0.339 nan 8.380 nan 0.000 0.442 232 K N 0.590 120.977 120.400 -0.020 0.000 2.482 232 K HA 0.497 4.817 4.320 -0.000 0.000 0.251 232 K C -1.787 174.764 176.600 -0.082 0.000 0.936 232 K CA -0.440 55.819 56.287 -0.047 0.000 0.791 232 K CB 2.097 34.584 32.500 -0.023 0.000 1.213 232 K HN -0.040 nan 8.250 nan 0.000 0.428 233 I N 3.411 123.900 120.570 -0.134 0.000 2.534 233 I HA 0.364 4.534 4.170 -0.000 0.000 0.288 233 I C -1.737 174.303 176.117 -0.128 0.000 1.077 233 I CA -0.611 60.586 61.300 -0.173 0.000 1.051 233 I CB 1.494 39.265 38.000 -0.382 0.000 1.234 233 I HN 0.616 nan 8.210 nan 0.000 0.425 234 K N 6.949 127.302 120.400 -0.079 0.000 2.535 234 K HA 0.790 5.110 4.320 -0.000 0.000 0.253 234 K C -1.681 174.900 176.600 -0.032 0.000 0.953 234 K CA -0.424 55.834 56.287 -0.050 0.000 0.863 234 K CB 1.678 34.160 32.500 -0.031 0.000 1.111 234 K HN 0.658 nan 8.250 nan 0.000 0.431 235 A N 3.635 126.438 122.820 -0.029 0.000 2.386 235 A HA 0.540 4.860 4.320 -0.000 0.000 0.311 235 A C -1.397 176.187 177.584 -0.000 0.000 1.068 235 A CA -0.650 51.381 52.037 -0.009 0.000 0.743 235 A CB 1.497 20.494 19.000 -0.005 0.000 1.258 235 A HN 0.795 nan 8.150 nan 0.000 0.429 236 E N 1.843 122.046 120.200 0.005 0.000 2.275 236 E HA 0.640 4.990 4.350 -0.000 0.000 0.270 236 E C -1.806 174.797 176.600 0.006 0.000 0.882 236 E CA -0.420 55.983 56.400 0.005 0.000 0.758 236 E CB 1.419 31.120 29.700 0.002 0.000 1.195 236 E HN 0.614 nan 8.360 nan 0.000 0.419 237 I N 2.692 123.265 120.570 0.006 0.000 2.498 237 I HA 0.511 4.681 4.170 -0.000 0.000 0.290 237 I C -0.693 175.425 176.117 0.002 0.000 1.032 237 I CA -0.898 60.405 61.300 0.004 0.000 1.073 237 I CB 2.055 40.058 38.000 0.005 0.000 1.251 237 I HN 0.553 nan 8.210 nan 0.000 0.426 238 A N 4.980 127.800 122.820 0.000 0.000 2.508 238 A HA 0.880 5.200 4.320 -0.000 0.000 0.336 238 A C 0.186 177.769 177.584 -0.002 0.000 1.360 238 A CA 0.111 52.148 52.037 -0.001 0.000 0.841 238 A CB 0.433 19.432 19.000 -0.001 0.000 1.136 238 A HN 1.091 nan 8.150 nan 0.000 0.489 239 G N 0.152 108.951 108.800 -0.002 0.000 2.247 239 G HA2 0.162 4.122 3.960 -0.000 0.000 0.229 239 G HA3 0.162 4.122 3.960 -0.000 0.000 0.229 239 G C 0.255 175.154 174.900 -0.003 0.000 1.345 239 G CA 0.057 45.156 45.100 -0.003 0.000 1.100 239 G HN 0.825 nan 8.290 nan 0.000 0.473 240 S N 0.745 116.442 115.700 -0.004 0.000 2.575 240 S HA 0.498 4.967 4.470 -0.000 0.000 0.237 240 S C 1.078 175.674 174.600 -0.006 0.000 0.975 240 S CA 0.588 58.785 58.200 -0.004 0.000 0.960 240 S CB 0.432 63.629 63.200 -0.004 0.000 0.822 240 S HN 1.243 nan 8.310 nan 0.000 0.472 241 G N 2.129 110.924 108.800 -0.008 0.000 2.684 241 G HA2 0.434 4.394 3.960 -0.000 0.000 0.255 241 G HA3 0.434 4.394 3.960 -0.000 0.000 0.255 241 G C -0.135 174.760 174.900 -0.009 0.000 1.219 241 G CA -0.134 44.958 45.100 -0.013 0.000 0.901 241 G HN 0.469 nan 8.290 nan 0.000 0.548 242 S N -2.052 113.639 115.700 -0.015 0.000 2.564 242 S HA 0.632 5.102 4.470 -0.000 0.000 0.274 242 S C -1.265 173.328 174.600 -0.011 0.000 1.124 242 S CA -0.793 57.404 58.200 -0.006 0.000 0.869 242 S CB 2.245 65.442 63.200 -0.006 0.000 1.105 242 S HN 0.736 nan 8.310 nan 0.000 0.472 243 V N 2.263 122.189 119.914 0.020 0.000 2.409 243 V HA 0.500 4.620 4.120 -0.000 0.000 0.290 243 V C -0.643 175.510 176.094 0.098 0.000 1.017 243 V CA -0.557 61.767 62.300 0.039 0.000 0.841 243 V CB 1.445 33.306 31.823 0.063 0.000 1.003 243 V HN 0.906 nan 8.190 nan 0.000 0.426 244 K N 5.135 125.578 120.400 0.072 0.000 2.274 244 K HA 0.654 4.974 4.320 -0.000 0.000 0.262 244 K C -1.328 175.415 176.600 0.240 0.000 0.961 244 K CA -0.644 55.712 56.287 0.115 0.000 0.833 244 K CB 1.953 34.534 32.500 0.135 0.000 1.102 244 K HN 0.748 nan 8.250 nan 0.000 0.436 245 Y N -0.166 120.214 120.300 0.133 0.000 2.442 245 Y HA 0.521 5.071 4.550 -0.000 0.000 0.344 245 Y C -0.703 175.218 175.900 0.036 0.000 0.976 245 Y CA -1.264 56.908 58.100 0.121 0.000 1.040 245 Y CB 1.195 39.664 38.460 0.016 0.000 1.228 245 Y HN 0.235 nan 8.280 nan 0.000 0.451 246 K N 2.483 122.934 120.400 0.085 0.000 2.106 246 K HA 0.790 5.110 4.320 -0.000 0.000 0.246 246 K C -0.049 176.150 176.600 -0.669 0.000 0.987 246 K CA -0.354 55.770 56.287 -0.272 0.000 0.904 246 K CB 1.471 33.828 32.500 -0.238 0.000 1.071 246 K HN 1.187 nan 8.250 nan 0.000 0.453 247 G N 0.827 109.161 108.800 -0.776 0.000 2.498 247 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.651 247 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.651 247 G C -1.527 173.258 174.900 -0.193 0.000 1.284 247 G CA -0.643 44.004 45.100 -0.756 0.000 0.950 247 G HN 0.619 nan 8.290 nan 0.000 0.511 248 D N 1.221 121.577 120.400 -0.073 0.000 2.613 248 D HA 0.463 5.103 4.640 -0.000 0.000 0.312 248 D C -1.822 174.494 176.300 0.026 0.000 1.202 248 D CA -1.071 52.936 54.000 0.012 0.000 0.825 248 D CB 0.694 41.507 40.800 0.022 0.000 1.113 248 D HN 0.366 nan 8.370 nan 0.000 0.502 249 P HA 0.062 nan 4.420 nan 0.000 0.269 249 P C 0.322 177.622 177.300 -0.000 0.000 1.209 249 P CA 0.045 63.137 63.100 -0.013 0.000 0.776 249 P CB 0.768 32.409 31.700 -0.099 0.000 0.876 250 Q N 0.026 119.825 119.800 -0.002 0.000 2.319 250 Q HA 0.154 4.494 4.340 -0.000 0.000 0.202 250 Q C -0.221 175.776 176.000 -0.006 0.000 0.896 250 Q CA 0.068 55.874 55.803 0.004 0.000 0.942 250 Q CB 0.409 29.153 28.738 0.010 0.000 1.083 250 Q HN 0.277 nan 8.270 nan 0.000 0.510 251 D N 0.910 121.297 120.400 -0.023 0.000 2.736 251 D HA 0.396 5.036 4.640 -0.000 0.000 0.243 251 D C -1.471 174.794 176.300 -0.057 0.000 1.304 251 D CA -0.533 53.450 54.000 -0.028 0.000 0.934 251 D CB 1.240 42.027 40.800 -0.022 0.000 1.382 251 D HN 0.228 nan 8.370 nan 0.000 0.571 252 I N 2.914 123.454 120.570 -0.050 0.000 2.478 252 I HA 0.246 4.416 4.170 -0.000 0.000 0.287 252 I C -0.533 175.558 176.117 -0.043 0.000 1.042 252 I CA -0.745 60.510 61.300 -0.075 0.000 1.067 252 I CB 1.994 39.960 38.000 -0.058 0.000 1.233 252 I HN 0.058 nan 8.210 nan 0.000 0.431 253 Q N 6.439 126.209 119.800 -0.050 0.000 2.327 253 Q HA 0.528 4.868 4.340 -0.000 0.000 0.270 253 Q C -1.058 174.930 176.000 -0.021 0.000 1.022 253 Q CA -0.560 55.227 55.803 -0.026 0.000 0.773 253 Q CB 2.974 31.698 28.738 -0.024 0.000 1.251 253 Q HN 0.571 nan 8.270 nan 0.000 0.457 254 K N 1.437 121.834 120.400 -0.005 0.000 2.281 254 K HA 0.678 4.998 4.320 -0.000 0.000 0.242 254 K C -0.536 176.068 176.600 0.006 0.000 0.971 254 K CA -0.860 55.431 56.287 0.006 0.000 0.834 254 K CB 2.349 34.863 32.500 0.023 0.000 1.181 254 K HN 0.279 nan 8.250 nan 0.000 0.435 255 K N 1.697 122.102 120.400 0.008 0.000 2.606 255 K HA 0.272 4.592 4.320 -0.000 0.000 0.259 255 K C -1.787 174.817 176.600 0.007 0.000 1.001 255 K CA -0.388 55.903 56.287 0.006 0.000 0.881 255 K CB 1.355 33.856 32.500 0.002 0.000 1.288 255 K HN 0.424 nan 8.250 nan 0.000 0.452 259 S N 0.113 115.813 115.700 0.001 0.000 2.554 259 S HA 0.421 4.890 4.470 -0.000 0.000 0.226 259 S C 1.091 175.692 174.600 0.002 0.000 0.980 259 S CA 0.305 58.506 58.200 0.001 0.000 0.939 259 S CB 0.434 63.634 63.200 0.000 0.000 0.832 259 S HN 1.031 nan 8.310 nan 0.000 0.486 260 G N 2.452 111.254 108.800 0.003 0.000 2.716 260 G HA2 0.394 4.354 3.960 -0.000 0.000 0.251 260 G HA3 0.394 4.354 3.960 -0.000 0.000 0.251 260 G C -0.337 174.568 174.900 0.009 0.000 1.224 260 G CA -0.269 44.834 45.100 0.004 0.000 0.891 260 G HN 0.438 nan 8.290 nan 0.000 0.561 261 K N -1.199 119.209 120.400 0.012 0.000 2.527 261 K HA 0.668 4.988 4.320 -0.000 0.000 0.260 261 K C -1.057 175.564 176.600 0.035 0.000 0.937 261 K CA -0.917 55.382 56.287 0.020 0.000 0.826 261 K CB 1.617 34.125 32.500 0.013 0.000 1.359 261 K HN 0.568 nan 8.250 nan 0.000 0.434 262 I N 2.388 122.991 120.570 0.055 0.000 2.448 262 I HA 0.348 4.517 4.170 -0.000 0.000 0.281 262 I C -0.251 175.940 176.117 0.124 0.000 1.027 262 I CA -0.545 60.819 61.300 0.105 0.000 1.111 262 I CB 1.497 39.562 38.000 0.110 0.000 1.236 262 I HN 0.947 nan 8.210 nan 0.000 0.452 263 E N 5.698 125.942 120.200 0.074 0.000 2.336 263 E HA 0.519 4.869 4.350 -0.000 0.000 0.267 263 E C -1.196 175.152 176.600 -0.420 0.000 0.906 263 E CA -1.233 55.127 56.400 -0.065 0.000 0.781 263 E CB 2.610 32.271 29.700 -0.066 0.000 1.261 263 E HN 0.289 nan 8.360 nan 0.000 0.436 264 K N 1.483 121.510 120.400 -0.622 0.000 2.172 264 K HA 0.325 4.645 4.320 -0.000 0.000 0.276 264 K C -1.182 175.137 176.600 -0.468 0.000 1.013 264 K CA -0.667 55.001 56.287 -1.032 0.000 0.913 264 K CB 1.419 33.488 32.500 -0.718 0.000 1.055 264 K HN 0.410 nan 8.250 nan 0.000 0.461 265 V N 4.655 124.331 119.914 -0.396 0.000 2.370 265 V HA 0.273 4.393 4.120 -0.000 0.000 0.279 265 V C -0.353 175.615 176.094 -0.209 0.000 1.029 265 V CA -0.425 61.741 62.300 -0.223 0.000 0.870 265 V CB 1.154 32.882 31.823 -0.159 0.000 0.984 265 V HN 0.892 nan 8.190 nan 0.000 0.451 266 E N 0.000 120.108 120.200 -0.153 0.000 2.725 266 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 266 E CA 0.000 56.330 56.400 -0.117 0.000 0.976 266 E CB 0.000 29.643 29.700 -0.094 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440