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 3blx_1_I DATA FIRST_RESID 17 DATA SEQUENCE RFTVTLIPGD GVGKEITDSV RTIFEAENIP IDWETINIKQ TDHKEGVYEA DATA SEQUENCE VESLKRNKIG LKGLWHTPAD QTGHGSLNVA LRKQLDIYAN VALFKSLKGV DATA SEQUENCE KTRIPDIDLI VIRENTEGEF SGLEHESVPG VVESLKVMTR PKTERIARFA DATA SEQUENCE FDFAKKYNRK SVTAVHKANI MKLGDGLFRN IITEIGQKEY PDIDVSSIIV DATA SEQUENCE DNASMQAVAK PHQFDVLVTP SMYGTILGNI GAALIGGPGL VAGANFGRDY DATA SEQUENCE AVFEPGSRHV GLDIKGQNVA NPTAMILSST LMLNHLGLNE YATRISKAVH DATA SEQUENCE ETIAEGKHTT RDIGGSSSTT DFTNEIINKL STM 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.172 176.300 -0.213 0.000 0.893 17 R CA 0.000 55.980 56.100 -0.199 0.000 0.921 17 R CB 0.000 30.217 30.300 -0.138 0.000 0.687 18 F N 0.916 120.804 119.950 -0.102 0.000 2.529 18 F HA 0.120 4.649 4.527 0.003 0.000 0.365 18 F C 1.434 177.163 175.800 -0.118 0.000 1.102 18 F CA 0.819 58.765 58.000 -0.091 0.000 1.271 18 F CB 0.631 39.575 39.000 -0.095 0.000 1.120 18 F HN -0.138 nan 8.300 nan 0.000 0.579 19 T N 4.052 118.674 114.554 0.115 0.000 2.733 19 T HA 0.454 4.806 4.350 0.003 0.000 0.294 19 T C -0.478 174.272 174.700 0.082 0.000 0.956 19 T CA -0.571 61.560 62.100 0.051 0.000 0.987 19 T CB 0.856 69.753 68.868 0.048 0.000 0.920 19 T HN 0.513 nan 8.240 nan 0.000 0.470 20 V N 2.872 122.805 119.914 0.032 0.000 2.555 20 V HA 0.623 4.745 4.120 0.003 0.000 0.302 20 V C 0.130 176.350 176.094 0.210 0.000 1.038 20 V CA -0.610 61.756 62.300 0.109 0.000 0.887 20 V CB 1.768 33.642 31.823 0.086 0.000 0.991 20 V HN 0.799 nan 8.190 nan 0.000 0.434 21 T N 7.150 121.811 114.554 0.179 0.000 2.928 21 T HA 0.410 4.762 4.350 0.003 0.000 0.305 21 T C -0.413 174.405 174.700 0.196 0.000 1.035 21 T CA 0.498 62.693 62.100 0.158 0.000 1.145 21 T CB 0.570 69.490 68.868 0.088 0.000 0.963 21 T HN 0.771 nan 8.240 nan 0.000 0.545 22 L N 5.247 126.564 121.223 0.157 0.000 2.372 22 L HA 0.582 4.924 4.340 0.003 0.000 0.274 22 L C -1.096 175.765 176.870 -0.016 0.000 0.988 22 L CA -0.347 54.520 54.840 0.045 0.000 0.833 22 L CB 1.015 43.044 42.059 -0.049 0.000 1.236 22 L HN 0.615 nan 8.230 nan 0.000 0.410 23 I N 7.932 128.479 120.570 -0.038 0.000 2.428 23 I HA 0.342 4.513 4.170 0.003 0.000 0.279 23 I C -1.683 174.356 176.117 -0.131 0.000 1.040 23 I CA -1.447 59.844 61.300 -0.016 0.000 1.171 23 I CB 1.479 39.520 38.000 0.069 0.000 1.312 23 I HN 0.492 nan 8.210 nan 0.000 0.470 24 P HA 0.051 nan 4.420 nan 0.000 0.218 24 P C 0.936 177.936 177.300 -0.501 0.000 1.152 24 P CA 0.876 63.795 63.100 -0.302 0.000 0.826 24 P CB 0.387 31.939 31.700 -0.247 0.000 0.790 25 G N 0.162 108.528 108.800 -0.724 0.000 2.484 25 G HA2 -0.151 3.811 3.960 0.003 0.000 0.225 25 G HA3 -0.151 3.811 3.960 0.003 0.000 0.225 25 G C -0.681 173.573 174.900 -1.076 0.000 1.250 25 G CA 0.094 44.190 45.100 -1.673 0.000 0.926 25 G HN 0.425 nan 8.290 nan 0.000 0.581 26 D N 0.318 120.078 120.400 -1.067 0.000 2.376 26 D HA 0.499 5.141 4.640 0.003 0.000 0.281 26 D C 1.941 178.086 176.300 -0.258 0.000 1.215 26 D CA 1.153 54.892 54.000 -0.436 0.000 1.062 26 D CB -0.560 40.119 40.800 -0.201 0.000 1.124 26 D HN 1.217 nan 8.370 nan 0.000 0.550 27 G N -0.955 107.759 108.800 -0.143 0.000 2.421 27 G HA2 -0.182 3.780 3.960 0.003 0.000 0.216 27 G HA3 -0.182 3.780 3.960 0.003 0.000 0.216 27 G C 1.688 176.503 174.900 -0.141 0.000 1.171 27 G CA 1.215 46.242 45.100 -0.122 0.000 0.775 27 G HN 0.311 nan 8.290 nan 0.000 0.543 28 V N 1.594 121.416 119.914 -0.154 0.000 2.427 28 V HA -0.049 4.073 4.120 0.003 0.000 0.248 28 V C 3.134 179.135 176.094 -0.155 0.000 1.051 28 V CA 1.873 64.078 62.300 -0.158 0.000 1.048 28 V CB -0.987 30.683 31.823 -0.255 0.000 0.666 28 V HN 0.444 nan 8.190 nan 0.000 0.456 29 G N -0.332 108.358 108.800 -0.184 0.000 2.442 29 G HA2 -0.326 3.636 3.960 0.003 0.000 0.219 29 G HA3 -0.326 3.636 3.960 0.003 0.000 0.219 29 G C 1.640 176.379 174.900 -0.269 0.000 1.141 29 G CA 1.137 46.067 45.100 -0.283 0.000 0.763 29 G HN 0.508 nan 8.290 nan 0.000 0.554 30 K N 0.409 120.663 120.400 -0.243 0.000 2.097 30 K HA -0.034 4.288 4.320 0.003 0.000 0.205 30 K C 2.371 178.869 176.600 -0.169 0.000 1.050 30 K CA 1.253 57.416 56.287 -0.206 0.000 0.938 30 K CB -0.107 32.291 32.500 -0.170 0.000 0.718 30 K HN 0.423 nan 8.250 nan 0.000 0.442 31 E N 0.891 121.007 120.200 -0.141 0.000 2.031 31 E HA -0.209 4.143 4.350 0.003 0.000 0.193 31 E C 2.098 178.634 176.600 -0.106 0.000 0.994 31 E CA 1.784 58.120 56.400 -0.105 0.000 0.800 31 E CB -0.340 29.311 29.700 -0.081 0.000 0.752 31 E HN 0.540 nan 8.360 nan 0.000 0.447 32 I N -0.921 119.578 120.570 -0.119 0.000 2.394 32 I HA -0.154 4.018 4.170 0.003 0.000 0.251 32 I C 2.212 178.231 176.117 -0.163 0.000 1.136 32 I CA 1.252 62.488 61.300 -0.106 0.000 1.425 32 I CB -0.527 37.414 38.000 -0.098 0.000 1.079 32 I HN -0.075 nan 8.210 nan 0.000 0.425 33 T N 1.394 115.815 114.554 -0.221 0.000 2.746 33 T HA -0.153 4.199 4.350 0.003 0.000 0.267 33 T C 1.469 175.978 174.700 -0.318 0.000 1.039 33 T CA 2.096 64.013 62.100 -0.304 0.000 1.142 33 T CB -0.342 68.329 68.868 -0.328 0.000 0.866 33 T HN 0.461 nan 8.240 nan 0.000 0.444 34 D N 0.448 120.708 120.400 -0.233 0.000 2.178 34 D HA -0.036 4.606 4.640 0.003 0.000 0.202 34 D C 2.296 178.503 176.300 -0.154 0.000 0.974 34 D CA 0.771 54.653 54.000 -0.197 0.000 0.841 34 D CB -0.512 40.206 40.800 -0.137 0.000 0.953 34 D HN 0.307 nan 8.370 nan 0.000 0.478 35 S N -0.107 115.519 115.700 -0.124 0.000 2.359 35 S HA -0.150 4.322 4.470 0.003 0.000 0.224 35 S C 2.101 176.636 174.600 -0.108 0.000 1.035 35 S CA 1.182 59.335 58.200 -0.080 0.000 1.018 35 S CB -0.287 62.893 63.200 -0.034 0.000 0.876 35 S HN 0.054 nan 8.310 nan 0.000 0.448 36 V N 2.041 121.835 119.914 -0.201 0.000 2.307 36 V HA -0.091 4.031 4.120 0.003 0.000 0.245 36 V C 2.806 178.706 176.094 -0.324 0.000 1.045 36 V CA 1.961 64.076 62.300 -0.309 0.000 1.024 36 V CB -0.734 30.793 31.823 -0.493 0.000 0.651 36 V HN 0.442 nan 8.190 nan 0.000 0.449 37 R N -0.327 119.951 120.500 -0.371 0.000 2.113 37 R HA -0.202 4.140 4.340 0.003 0.000 0.244 37 R C 2.392 178.719 176.300 0.045 0.000 1.142 37 R CA 2.236 58.218 56.100 -0.196 0.000 0.953 37 R CB -0.711 29.407 30.300 -0.303 0.000 0.860 37 R HN 0.544 nan 8.270 nan 0.000 0.438 38 T N 1.208 115.758 114.554 -0.007 0.000 2.674 38 T HA -0.106 4.246 4.350 0.003 0.000 0.265 38 T C 1.899 176.655 174.700 0.093 0.000 1.039 38 T CA 1.414 63.537 62.100 0.038 0.000 1.150 38 T CB -0.197 68.669 68.868 -0.002 0.000 0.864 38 T HN 0.187 nan 8.240 nan 0.000 0.427 39 I N 0.192 120.822 120.570 0.101 0.000 2.335 39 I HA -0.175 3.997 4.170 0.003 0.000 0.251 39 I C 2.078 178.380 176.117 0.308 0.000 1.129 39 I CA 1.313 62.712 61.300 0.166 0.000 1.402 39 I CB -0.414 37.688 38.000 0.170 0.000 1.069 39 I HN 0.137 nan 8.210 nan 0.000 0.424 40 F N 1.442 121.434 119.950 0.070 0.000 2.163 40 F HA -0.160 4.369 4.527 0.003 0.000 0.297 40 F C 2.631 178.465 175.800 0.057 0.000 1.094 40 F CA 1.499 59.549 58.000 0.084 0.000 1.290 40 F CB -0.839 38.294 39.000 0.222 0.000 1.017 40 F HN 0.234 nan 8.300 nan 0.000 0.483 41 E N 0.095 120.456 120.200 0.270 0.000 2.150 41 E HA -0.141 4.211 4.350 0.003 0.000 0.193 41 E C 2.153 178.808 176.600 0.092 0.000 0.985 41 E CA 1.174 57.665 56.400 0.151 0.000 0.814 41 E CB -0.540 29.242 29.700 0.136 0.000 0.752 41 E HN 0.223 nan 8.360 nan 0.000 0.466 42 A N 1.121 123.998 122.820 0.094 0.000 1.969 42 A HA -0.152 4.170 4.320 0.003 0.000 0.218 42 A C 2.021 179.637 177.584 0.055 0.000 1.169 42 A CA 1.503 53.577 52.037 0.061 0.000 0.635 42 A CB -0.296 18.735 19.000 0.052 0.000 0.810 42 A HN 0.256 nan 8.150 nan 0.000 0.445 43 E N -0.631 119.604 120.200 0.058 0.000 2.479 43 E HA 0.034 4.386 4.350 0.003 0.000 0.193 43 E C 0.132 176.770 176.600 0.063 0.000 1.049 43 E CA 0.130 56.569 56.400 0.065 0.000 0.870 43 E CB -0.353 29.378 29.700 0.052 0.000 0.944 43 E HN 0.459 nan 8.360 nan 0.000 0.492 44 N N 0.360 119.070 118.700 0.017 0.000 2.696 44 N HA -0.202 4.540 4.740 0.003 0.000 0.256 44 N C -1.214 174.229 175.510 -0.113 0.000 1.031 44 N CA 0.477 53.522 53.050 -0.007 0.000 0.730 44 N CB -1.181 37.326 38.487 0.033 0.000 0.894 44 N HN 0.267 nan 8.380 nan 0.000 0.544 45 I N 0.677 121.074 120.570 -0.288 0.000 2.472 45 I HA 0.220 4.392 4.170 0.003 0.000 0.290 45 I C -1.352 174.564 176.117 -0.335 0.000 1.016 45 I CA -2.023 58.912 61.300 -0.609 0.000 1.348 45 I CB 1.044 38.486 38.000 -0.930 0.000 1.417 45 I HN 0.073 nan 8.210 nan 0.000 0.521 46 P HA 0.264 nan 4.420 nan 0.000 0.225 46 P C -0.610 176.638 177.300 -0.087 0.000 1.768 46 P CA 0.473 63.500 63.100 -0.121 0.000 0.943 46 P CB -0.490 31.183 31.700 -0.046 0.000 1.936 47 I N 0.683 121.134 120.570 -0.200 0.000 2.436 47 I HA 0.289 4.461 4.170 0.003 0.000 0.289 47 I C -0.340 175.505 176.117 -0.453 0.000 1.010 47 I CA -0.735 60.378 61.300 -0.312 0.000 1.098 47 I CB 2.257 39.962 38.000 -0.490 0.000 1.266 47 I HN -0.186 nan 8.210 nan 0.000 0.434 48 D N 5.897 126.088 120.400 -0.349 0.000 2.303 48 D HA 0.237 4.879 4.640 0.003 0.000 0.236 48 D C -0.939 175.192 176.300 -0.282 0.000 1.068 48 D CA -0.157 53.678 54.000 -0.274 0.000 0.830 48 D CB 1.102 41.846 40.800 -0.093 0.000 1.109 48 D HN 0.211 nan 8.370 nan 0.000 0.496 49 W N 1.128 122.454 121.300 0.044 0.000 2.266 49 W HA 0.191 4.853 4.660 0.003 0.000 0.317 49 W C 1.101 177.633 176.519 0.022 0.000 1.310 49 W CA -0.676 56.684 57.345 0.025 0.000 1.207 49 W CB 0.703 30.162 29.460 -0.001 0.000 1.199 49 W HN 0.296 nan 8.180 nan 0.000 0.544 50 E N 2.736 123.091 120.200 0.258 0.000 2.167 50 E HA 0.090 4.442 4.350 0.003 0.000 0.247 50 E C -0.256 176.432 176.600 0.147 0.000 0.961 50 E CA -0.294 56.200 56.400 0.157 0.000 0.797 50 E CB 0.504 30.267 29.700 0.105 0.000 1.182 50 E HN 0.304 nan 8.360 nan 0.000 0.437 51 T N 4.468 119.102 114.554 0.134 0.000 2.832 51 T HA 0.295 4.647 4.350 0.003 0.000 0.296 51 T C 0.046 174.778 174.700 0.054 0.000 0.968 51 T CA -0.578 61.567 62.100 0.075 0.000 1.107 51 T CB 0.270 69.155 68.868 0.029 0.000 0.916 51 T HN 0.324 nan 8.240 nan 0.000 0.517 52 I N 5.772 126.369 120.570 0.045 0.000 2.406 52 I HA 0.330 4.502 4.170 0.003 0.000 0.290 52 I C -0.021 176.140 176.117 0.074 0.000 0.999 52 I CA -1.184 60.149 61.300 0.055 0.000 1.124 52 I CB 1.402 39.431 38.000 0.048 0.000 1.289 52 I HN 0.758 nan 8.210 nan 0.000 0.441 53 N N 7.073 125.828 118.700 0.092 0.000 2.426 53 N HA 0.511 5.253 4.740 0.003 0.000 0.275 53 N C -0.953 174.687 175.510 0.217 0.000 1.019 53 N CA -0.369 52.762 53.050 0.134 0.000 0.941 53 N CB 1.986 40.539 38.487 0.109 0.000 1.123 53 N HN 0.327 nan 8.380 nan 0.000 0.486 54 I N 1.195 121.949 120.570 0.307 0.000 2.750 54 I HA 0.337 4.509 4.170 0.003 0.000 0.308 54 I C 1.105 177.470 176.117 0.412 0.000 1.016 54 I CA -0.793 60.747 61.300 0.399 0.000 1.098 54 I CB 1.430 39.609 38.000 0.299 0.000 1.279 54 I HN 0.331 nan 8.210 nan 0.000 0.454 55 K N 2.385 122.972 120.400 0.310 0.000 2.558 55 K HA 0.274 4.596 4.320 0.003 0.000 0.191 55 K C 0.453 177.204 176.600 0.252 0.000 1.085 55 K CA 0.352 56.746 56.287 0.178 0.000 1.163 55 K CB -0.647 31.816 32.500 -0.062 0.000 1.559 55 K HN 0.498 nan 8.250 nan 0.000 0.466 56 Q N 0.225 120.050 119.800 0.042 0.000 2.700 56 Q HA 0.025 4.367 4.340 0.003 0.000 0.191 56 Q C 1.394 177.013 176.000 -0.635 0.000 1.134 56 Q CA 0.505 56.231 55.803 -0.129 0.000 1.193 56 Q CB -0.086 28.597 28.738 -0.091 0.000 1.250 56 Q HN 0.370 nan 8.270 nan 0.000 0.670 57 T N -0.512 113.569 114.554 -0.789 0.000 3.072 57 T HA -0.089 4.263 4.350 0.003 0.000 0.266 57 T C 0.338 174.754 174.700 -0.474 0.000 1.127 57 T CA 1.160 62.709 62.100 -0.919 0.000 1.107 57 T CB -0.100 68.415 68.868 -0.587 0.000 0.910 57 T HN 0.372 nan 8.240 nan 0.000 0.513 58 D N -0.522 119.715 120.400 -0.272 0.000 2.388 58 D HA 0.038 4.680 4.640 0.003 0.000 0.208 58 D C 0.665 176.940 176.300 -0.042 0.000 1.035 58 D CA 0.007 53.928 54.000 -0.133 0.000 0.875 58 D CB -0.389 40.361 40.800 -0.083 0.000 0.984 58 D HN 0.595 nan 8.370 nan 0.000 0.508 59 H N 2.211 121.200 119.070 -0.136 0.000 3.241 59 H HA -0.101 4.457 4.556 0.003 0.000 0.236 59 H C 1.416 176.714 175.328 -0.051 0.000 0.801 59 H CA 0.236 56.241 56.048 -0.072 0.000 1.394 59 H CB 0.396 30.130 29.762 -0.047 0.000 1.482 59 H HN -0.079 nan 8.280 nan 0.000 0.500 60 K N 3.515 123.934 120.400 0.032 0.000 2.097 60 K HA -0.145 4.177 4.320 0.003 0.000 0.206 60 K C 1.578 178.085 176.600 -0.155 0.000 1.049 60 K CA 1.635 57.886 56.287 -0.061 0.000 0.933 60 K CB 0.278 32.767 32.500 -0.018 0.000 0.717 60 K HN 0.689 nan 8.250 nan 0.000 0.442 61 E N -0.892 119.131 120.200 -0.294 0.000 2.216 61 E HA -0.077 4.275 4.350 0.003 0.000 0.192 61 E C 2.003 178.380 176.600 -0.372 0.000 0.988 61 E CA 1.108 57.345 56.400 -0.270 0.000 0.834 61 E CB -0.071 29.555 29.700 -0.123 0.000 0.772 61 E HN 0.485 nan 8.360 nan 0.000 0.479 62 G N 1.412 109.690 108.800 -0.871 0.000 2.396 62 G HA2 -0.131 3.830 3.960 0.003 0.000 0.214 62 G HA3 -0.131 3.830 3.960 0.003 0.000 0.214 62 G C 1.832 176.620 174.900 -0.187 0.000 1.166 62 G CA 0.431 45.261 45.100 -0.450 0.000 0.793 62 G HN 0.138 nan 8.290 nan 0.000 0.533 63 V N 0.152 119.956 119.914 -0.183 0.000 2.343 63 V HA -0.214 3.908 4.120 0.003 0.000 0.247 63 V C 2.299 178.354 176.094 -0.065 0.000 1.051 63 V CA 1.868 64.101 62.300 -0.112 0.000 1.036 63 V CB -0.679 31.078 31.823 -0.109 0.000 0.654 63 V HN 0.527 nan 8.190 nan 0.000 0.451 64 Y N 1.104 121.316 120.300 -0.145 0.000 2.181 64 Y HA -0.199 4.352 4.550 0.003 0.000 0.288 64 Y C 2.556 178.403 175.900 -0.089 0.000 1.146 64 Y CA 1.864 59.900 58.100 -0.107 0.000 1.164 64 Y CB -0.023 38.379 38.460 -0.096 0.000 0.982 64 Y HN 0.216 nan 8.280 nan 0.000 0.515 65 E N 0.322 120.473 120.200 -0.081 0.000 2.204 65 E HA -0.120 4.232 4.350 0.003 0.000 0.194 65 E C 2.284 178.794 176.600 -0.149 0.000 0.989 65 E CA 0.945 57.266 56.400 -0.132 0.000 0.824 65 E CB -0.394 29.302 29.700 -0.006 0.000 0.756 65 E HN 0.620 nan 8.360 nan 0.000 0.477 66 A N 0.707 123.454 122.820 -0.122 0.000 1.898 66 A HA -0.071 4.251 4.320 0.003 0.000 0.214 66 A C 2.569 180.062 177.584 -0.152 0.000 1.183 66 A CA 0.949 52.929 52.037 -0.095 0.000 0.622 66 A CB -0.544 18.423 19.000 -0.056 0.000 0.824 66 A HN 0.115 nan 8.150 nan 0.000 0.444 67 V N 0.124 119.916 119.914 -0.204 0.000 2.287 67 V HA -0.245 3.877 4.120 0.003 0.000 0.248 67 V C 2.614 178.543 176.094 -0.275 0.000 1.053 67 V CA 2.463 64.615 62.300 -0.247 0.000 1.027 67 V CB -0.704 30.978 31.823 -0.236 0.000 0.646 67 V HN 0.584 nan 8.190 nan 0.000 0.447 68 E N -0.116 119.873 120.200 -0.352 0.000 2.106 68 E HA -0.155 4.197 4.350 0.003 0.000 0.192 68 E C 2.483 178.981 176.600 -0.169 0.000 0.984 68 E CA 1.415 57.623 56.400 -0.321 0.000 0.806 68 E CB -0.438 28.966 29.700 -0.494 0.000 0.750 68 E HN 0.487 nan 8.360 nan 0.000 0.458 69 S N -0.769 114.849 115.700 -0.136 0.000 2.383 69 S HA -0.060 4.412 4.470 0.003 0.000 0.227 69 S C 1.871 176.452 174.600 -0.031 0.000 1.026 69 S CA 0.824 58.991 58.200 -0.055 0.000 0.981 69 S CB -0.193 62.990 63.200 -0.028 0.000 0.818 69 S HN 0.266 nan 8.310 nan 0.000 0.472 70 L N 0.692 121.867 121.223 -0.079 0.000 2.093 70 L HA -0.045 4.297 4.340 0.003 0.000 0.208 70 L C 2.582 179.436 176.870 -0.026 0.000 1.085 70 L CA 1.251 56.048 54.840 -0.071 0.000 0.755 70 L CB -0.336 41.604 42.059 -0.198 0.000 0.904 70 L HN 0.249 nan 8.230 nan 0.000 0.435 71 K N -0.355 119.989 120.400 -0.093 0.000 2.147 71 K HA -0.155 4.167 4.320 0.003 0.000 0.205 71 K C 2.231 178.920 176.600 0.149 0.000 1.049 71 K CA 1.265 57.589 56.287 0.062 0.000 0.936 71 K CB -0.022 32.469 32.500 -0.015 0.000 0.722 71 K HN 0.272 nan 8.250 nan 0.000 0.446 72 R N 0.048 120.592 120.500 0.073 0.000 2.062 72 R HA 0.038 4.380 4.340 0.003 0.000 0.226 72 R C 1.617 177.981 176.300 0.106 0.000 1.125 72 R CA 1.079 57.225 56.100 0.077 0.000 0.966 72 R CB -0.093 30.232 30.300 0.042 0.000 0.861 72 R HN 0.187 nan 8.270 nan 0.000 0.433 73 N N -0.012 118.756 118.700 0.114 0.000 2.405 73 N HA -0.003 4.739 4.740 0.003 0.000 0.175 73 N C 0.348 175.967 175.510 0.182 0.000 1.051 73 N CA 0.335 53.465 53.050 0.134 0.000 0.899 73 N CB 0.441 38.998 38.487 0.117 0.000 1.000 73 N HN 0.009 nan 8.380 nan 0.000 0.451 74 K N -0.800 119.744 120.400 0.241 0.000 3.483 74 K HA -0.161 4.161 4.320 0.003 0.000 0.288 74 K C -0.040 176.728 176.600 0.280 0.000 0.894 74 K CA 1.085 57.573 56.287 0.336 0.000 1.245 74 K CB -1.230 31.397 32.500 0.212 0.000 1.368 74 K HN 0.189 nan 8.250 nan 0.000 0.477 75 I N 0.591 121.290 120.570 0.215 0.000 2.530 75 I HA 0.632 4.804 4.170 0.003 0.000 0.297 75 I C 0.693 176.915 176.117 0.175 0.000 1.011 75 I CA -0.409 61.015 61.300 0.206 0.000 1.107 75 I CB 1.797 39.930 38.000 0.221 0.000 1.285 75 I HN 0.204 nan 8.210 nan 0.000 0.436 76 G N 5.381 114.289 108.800 0.180 0.000 2.706 76 G HA2 0.639 4.601 3.960 0.003 0.000 0.297 76 G HA3 0.639 4.601 3.960 0.003 0.000 0.297 76 G C -1.930 173.084 174.900 0.189 0.000 1.403 76 G CA -0.465 44.724 45.100 0.148 0.000 0.954 76 G HN 0.454 nan 8.290 nan 0.000 0.500 77 L N 1.124 122.439 121.223 0.152 0.000 2.356 77 L HA 0.723 5.065 4.340 0.003 0.000 0.277 77 L C -0.715 176.148 176.870 -0.011 0.000 0.996 77 L CA -0.905 53.991 54.840 0.093 0.000 0.822 77 L CB 1.983 44.085 42.059 0.072 0.000 1.256 77 L HN 0.634 nan 8.230 nan 0.000 0.413 78 K N 3.226 123.605 120.400 -0.036 0.000 2.443 78 K HA 0.635 4.956 4.320 0.003 0.000 0.252 78 K C -0.201 176.324 176.600 -0.125 0.000 0.933 78 K CA -0.496 55.751 56.287 -0.067 0.000 0.792 78 K CB 1.998 34.481 32.500 -0.029 0.000 1.185 78 K HN 0.648 nan 8.250 nan 0.000 0.425 79 G N 2.687 111.363 108.800 -0.207 0.000 2.546 79 G HA2 0.355 4.317 3.960 0.003 0.000 0.239 79 G HA3 0.355 4.317 3.960 0.003 0.000 0.239 79 G C -0.943 173.765 174.900 -0.320 0.000 1.476 79 G CA -0.570 44.356 45.100 -0.289 0.000 1.064 79 G HN 0.365 nan 8.290 nan 0.000 0.561 80 L N -0.785 120.177 121.223 -0.434 0.000 2.333 80 L HA 0.517 4.859 4.340 0.003 0.000 0.269 80 L C -0.832 175.711 176.870 -0.544 0.000 1.010 80 L CA -1.189 53.397 54.840 -0.423 0.000 0.818 80 L CB 1.636 43.324 42.059 -0.618 0.000 1.306 80 L HN 0.513 nan 8.230 nan 0.000 0.430 81 W N 1.648 122.826 121.300 -0.205 0.000 2.529 81 W HA 0.300 4.962 4.660 0.003 0.000 0.321 81 W C -0.021 176.389 176.519 -0.182 0.000 1.047 81 W CA -0.373 56.915 57.345 -0.095 0.000 1.216 81 W CB 1.426 30.858 29.460 -0.046 0.000 1.357 81 W HN 0.628 nan 8.180 nan 0.000 0.489 82 H N 0.570 119.726 119.070 0.144 0.000 2.605 82 H HA 0.044 4.602 4.556 0.003 0.000 0.308 82 H C 1.114 176.511 175.328 0.114 0.000 1.080 82 H CA 0.070 56.179 56.048 0.102 0.000 1.119 82 H CB -0.174 29.617 29.762 0.049 0.000 1.479 82 H HN 0.048 nan 8.280 nan 0.000 0.537 83 T N -2.424 112.260 114.554 0.216 0.000 2.898 83 T HA 0.068 4.420 4.350 0.003 0.000 0.301 83 T C -1.427 173.335 174.700 0.103 0.000 1.049 83 T CA -1.759 60.425 62.100 0.139 0.000 1.095 83 T CB 1.542 70.474 68.868 0.106 0.000 0.976 83 T HN -0.041 nan 8.240 nan 0.000 0.539 84 P HA 0.008 nan 4.420 nan 0.000 0.218 84 P C 1.619 178.965 177.300 0.076 0.000 1.149 84 P CA 1.190 64.332 63.100 0.070 0.000 0.817 84 P CB -0.268 31.463 31.700 0.052 0.000 0.785 85 A N 0.186 123.045 122.820 0.065 0.000 1.851 85 A HA -0.271 4.051 4.320 0.003 0.000 0.216 85 A C 2.230 179.859 177.584 0.074 0.000 1.195 85 A CA 2.365 54.448 52.037 0.076 0.000 0.622 85 A CB -1.701 17.317 19.000 0.029 0.000 0.831 85 A HN 0.149 nan 8.150 nan 0.000 0.444 86 D N -0.828 119.601 120.400 0.049 0.000 2.149 86 D HA -0.177 4.465 4.640 0.003 0.000 0.198 86 D C 2.127 178.448 176.300 0.035 0.000 0.990 86 D CA 1.646 55.674 54.000 0.047 0.000 0.839 86 D CB -0.154 40.728 40.800 0.136 0.000 0.948 86 D HN 0.623 nan 8.370 nan 0.000 0.460 87 Q N -1.134 118.693 119.800 0.045 0.000 2.291 87 Q HA -0.051 4.291 4.340 0.003 0.000 0.205 87 Q C 1.721 177.756 176.000 0.059 0.000 0.970 87 Q CA 1.500 57.327 55.803 0.040 0.000 0.876 87 Q CB 0.141 28.910 28.738 0.051 0.000 0.935 87 Q HN 0.443 nan 8.270 nan 0.000 0.455 88 T N -4.966 109.642 114.554 0.090 0.000 3.022 88 T HA 0.349 4.700 4.350 0.003 0.000 0.250 88 T C 1.306 176.060 174.700 0.090 0.000 1.060 88 T CA 0.393 62.573 62.100 0.133 0.000 1.013 88 T CB 0.935 69.941 68.868 0.231 0.000 0.982 88 T HN 0.341 nan 8.240 nan 0.000 0.508 89 G N 0.702 109.493 108.800 -0.015 0.000 2.163 89 G HA2 -0.152 3.810 3.960 0.003 0.000 0.213 89 G HA3 -0.152 3.810 3.960 0.003 0.000 0.213 89 G C -0.088 174.601 174.900 -0.352 0.000 0.991 89 G CA -0.017 44.953 45.100 -0.217 0.000 0.653 89 G HN 0.722 nan 8.290 nan 0.000 0.518 90 H N -0.457 118.638 119.070 0.041 0.000 3.164 90 H HA 0.687 5.245 4.556 0.003 0.000 0.252 90 H C 0.952 176.254 175.328 -0.045 0.000 1.619 90 H CA 0.303 56.363 56.048 0.020 0.000 1.642 90 H CB 0.845 30.645 29.762 0.063 0.000 1.612 90 H HN 1.389 nan 8.280 nan 0.000 0.951 91 G N -0.726 108.137 108.800 0.105 0.000 2.722 91 G HA2 -0.244 3.718 3.960 0.003 0.000 0.686 91 G HA3 -0.244 3.718 3.960 0.003 0.000 0.686 91 G C 0.747 175.600 174.900 -0.078 0.000 1.282 91 G CA -0.012 45.073 45.100 -0.024 0.000 0.817 91 G HN 0.496 nan 8.290 nan 0.000 0.605 92 S N 0.386 116.020 115.700 -0.110 0.000 2.380 92 S HA -0.179 4.293 4.470 0.003 0.000 0.229 92 S C 2.442 176.964 174.600 -0.129 0.000 1.043 92 S CA 1.656 59.792 58.200 -0.107 0.000 1.038 92 S CB -0.236 62.898 63.200 -0.111 0.000 0.872 92 S HN 0.581 nan 8.310 nan 0.000 0.456 93 L N 1.652 122.766 121.223 -0.182 0.000 2.005 93 L HA -0.141 4.200 4.340 0.003 0.000 0.207 93 L C 2.033 178.815 176.870 -0.147 0.000 1.072 93 L CA 1.501 56.239 54.840 -0.170 0.000 0.744 93 L CB -0.705 41.228 42.059 -0.209 0.000 0.895 93 L HN 0.322 nan 8.230 nan 0.000 0.433 94 N N -0.157 118.451 118.700 -0.153 0.000 2.149 94 N HA -0.180 4.562 4.740 0.003 0.000 0.188 94 N C 1.719 177.114 175.510 -0.193 0.000 1.019 94 N CA 1.777 54.716 53.050 -0.184 0.000 0.857 94 N CB -0.461 37.899 38.487 -0.211 0.000 0.997 94 N HN 0.464 nan 8.380 nan 0.000 0.426 95 V N -0.549 119.283 119.914 -0.136 0.000 2.591 95 V HA 0.118 4.240 4.120 0.003 0.000 0.249 95 V C 2.212 178.249 176.094 -0.095 0.000 1.053 95 V CA 1.521 63.759 62.300 -0.103 0.000 1.068 95 V CB -0.708 31.096 31.823 -0.032 0.000 0.689 95 V HN 0.174 nan 8.190 nan 0.000 0.462 96 A N 0.621 123.382 122.820 -0.099 0.000 1.877 96 A HA -0.074 4.248 4.320 0.003 0.000 0.216 96 A C 2.106 179.618 177.584 -0.121 0.000 1.186 96 A CA 2.163 54.142 52.037 -0.096 0.000 0.620 96 A CB -0.775 18.166 19.000 -0.098 0.000 0.822 96 A HN 0.518 nan 8.150 nan 0.000 0.443 97 L N -0.051 121.084 121.223 -0.146 0.000 2.083 97 L HA -0.144 4.198 4.340 0.003 0.000 0.209 97 L C 2.623 179.408 176.870 -0.143 0.000 1.083 97 L CA 2.285 57.025 54.840 -0.167 0.000 0.752 97 L CB -0.848 41.103 42.059 -0.180 0.000 0.899 97 L HN 0.625 nan 8.230 nan 0.000 0.433 98 R N -0.775 119.639 120.500 -0.144 0.000 2.080 98 R HA -0.064 4.278 4.340 0.003 0.000 0.222 98 R C 1.963 178.230 176.300 -0.054 0.000 1.107 98 R CA 0.747 56.775 56.100 -0.120 0.000 0.980 98 R CB 0.079 30.259 30.300 -0.199 0.000 0.879 98 R HN 0.164 nan 8.270 nan 0.000 0.439 99 K N 0.707 121.077 120.400 -0.050 0.000 2.067 99 K HA -0.028 4.294 4.320 0.003 0.000 0.203 99 K C 2.148 178.741 176.600 -0.012 0.000 1.048 99 K CA 1.232 57.508 56.287 -0.018 0.000 0.954 99 K CB -0.109 32.383 32.500 -0.013 0.000 0.737 99 K HN 0.380 nan 8.250 nan 0.000 0.444 100 Q N 0.299 120.077 119.800 -0.037 0.000 2.163 100 Q HA 0.138 4.480 4.340 0.003 0.000 0.198 100 Q C 1.946 177.923 176.000 -0.039 0.000 0.954 100 Q CA 0.625 56.405 55.803 -0.038 0.000 0.851 100 Q CB 0.268 28.966 28.738 -0.067 0.000 0.928 100 Q HN 0.173 nan 8.270 nan 0.000 0.459 101 L N 0.270 121.444 121.223 -0.082 0.000 2.607 101 L HA 0.107 4.449 4.340 0.003 0.000 0.228 101 L C -0.089 176.860 176.870 0.131 0.000 1.123 101 L CA -0.170 54.626 54.840 -0.073 0.000 0.890 101 L CB 0.170 42.020 42.059 -0.349 0.000 1.103 101 L HN 0.190 nan 8.230 nan 0.000 0.468 102 D N 1.715 122.163 120.400 0.081 0.000 2.697 102 D HA -0.229 4.413 4.640 0.003 0.000 0.235 102 D C -0.098 176.310 176.300 0.180 0.000 1.167 102 D CA 0.537 54.616 54.000 0.132 0.000 0.656 102 D CB -0.910 39.986 40.800 0.161 0.000 1.025 102 D HN 0.244 nan 8.370 nan 0.000 0.419 103 I N 1.705 122.309 120.570 0.057 0.000 2.308 103 I HA 0.046 4.218 4.170 0.003 0.000 0.293 103 I C 1.230 177.298 176.117 -0.081 0.000 1.078 103 I CA -0.508 60.762 61.300 -0.050 0.000 1.292 103 I CB 0.351 38.268 38.000 -0.138 0.000 1.423 103 I HN 0.205 nan 8.210 nan 0.000 0.493 104 Y N 4.674 124.913 120.300 -0.102 0.000 2.445 104 Y HA 0.696 5.248 4.550 0.003 0.000 0.247 104 Y C 0.490 176.274 175.900 -0.194 0.000 1.129 104 Y CA -0.641 57.389 58.100 -0.118 0.000 1.251 104 Y CB 0.252 38.675 38.460 -0.062 0.000 1.176 104 Y HN 0.373 nan 8.280 nan 0.000 0.522 105 A N 2.077 124.541 122.820 -0.592 0.000 2.332 105 A HA 0.344 4.666 4.320 0.003 0.000 0.300 105 A C -1.270 176.041 177.584 -0.456 0.000 1.153 105 A CA -0.767 50.886 52.037 -0.640 0.000 0.764 105 A CB 0.424 18.534 19.000 -1.483 0.000 1.174 105 A HN 0.480 nan 8.150 nan 0.000 0.467 106 N N 2.721 121.249 118.700 -0.287 0.000 2.419 106 N HA 0.515 5.257 4.740 0.003 0.000 0.277 106 N C -1.271 174.146 175.510 -0.155 0.000 1.006 106 N CA -0.216 52.707 53.050 -0.212 0.000 0.923 106 N CB 1.331 39.724 38.487 -0.158 0.000 1.140 106 N HN 0.286 nan 8.380 nan 0.000 0.488 107 V N 1.803 121.644 119.914 -0.123 0.000 2.495 107 V HA 0.727 4.849 4.120 0.003 0.000 0.298 107 V C -0.119 175.911 176.094 -0.107 0.000 1.031 107 V CA -0.867 61.370 62.300 -0.105 0.000 0.871 107 V CB 1.100 32.885 31.823 -0.063 0.000 0.988 107 V HN 0.809 nan 8.190 nan 0.000 0.432 108 A N 5.477 128.219 122.820 -0.130 0.000 2.356 108 A HA 0.873 5.195 4.320 0.003 0.000 0.310 108 A C -0.987 176.340 177.584 -0.428 0.000 1.075 108 A CA -0.557 51.304 52.037 -0.293 0.000 0.746 108 A CB 1.074 19.886 19.000 -0.314 0.000 1.221 108 A HN 0.807 nan 8.150 nan 0.000 0.443 109 L N 2.393 123.332 121.223 -0.472 0.000 2.265 109 L HA 0.450 4.791 4.340 0.003 0.000 0.289 109 L C -1.289 175.287 176.870 -0.491 0.000 1.033 109 L CA -0.134 54.522 54.840 -0.308 0.000 0.814 109 L CB 0.784 42.788 42.059 -0.092 0.000 1.203 109 L HN 0.705 nan 8.230 nan 0.000 0.423 110 F N 2.825 122.805 119.950 0.051 0.000 2.318 110 F HA 0.362 4.891 4.527 0.003 0.000 0.356 110 F C 0.503 176.334 175.800 0.050 0.000 1.109 110 F CA -0.557 57.469 58.000 0.042 0.000 1.234 110 F CB 0.585 39.600 39.000 0.025 0.000 1.545 110 F HN 0.359 nan 8.300 nan 0.000 0.534 111 K N 1.338 121.834 120.400 0.160 0.000 2.213 111 K HA 0.407 4.729 4.320 0.003 0.000 0.270 111 K C 0.185 176.860 176.600 0.126 0.000 1.002 111 K CA -0.394 55.972 56.287 0.132 0.000 0.868 111 K CB 1.077 33.634 32.500 0.096 0.000 1.093 111 K HN 0.340 nan 8.250 nan 0.000 0.454 112 S N 2.978 118.743 115.700 0.110 0.000 2.558 112 S HA 0.085 4.557 4.470 0.003 0.000 0.288 112 S C -0.155 174.495 174.600 0.083 0.000 1.318 112 S CA -0.260 57.996 58.200 0.093 0.000 1.056 112 S CB 0.204 63.455 63.200 0.084 0.000 0.853 112 S HN 0.377 nan 8.310 nan 0.000 0.505 113 L N 3.526 124.804 121.223 0.092 0.000 2.325 113 L HA 0.422 4.764 4.340 0.003 0.000 0.278 113 L C 1.547 178.466 176.870 0.082 0.000 1.023 113 L CA -0.460 54.444 54.840 0.108 0.000 0.811 113 L CB 0.893 43.045 42.059 0.155 0.000 1.249 113 L HN 0.603 nan 8.230 nan 0.000 0.431 114 K N 2.072 122.516 120.400 0.074 0.000 2.044 114 K HA -0.145 4.177 4.320 0.003 0.000 0.210 114 K C 1.104 177.741 176.600 0.062 0.000 1.049 114 K CA 1.733 58.054 56.287 0.057 0.000 0.927 114 K CB -0.081 32.450 32.500 0.050 0.000 0.713 114 K HN 0.887 nan 8.250 nan 0.000 0.443 115 G N 0.708 109.554 108.800 0.078 0.000 3.702 115 G HA2 0.298 4.259 3.960 0.003 0.000 0.288 115 G HA3 0.298 4.259 3.960 0.003 0.000 0.288 115 G C -0.724 174.208 174.900 0.053 0.000 1.193 115 G CA -0.362 44.776 45.100 0.064 0.000 0.952 115 G HN 0.026 nan 8.290 nan 0.000 0.544 116 V N 1.358 121.302 119.914 0.051 0.000 2.409 116 V HA 0.248 4.370 4.120 0.003 0.000 0.291 116 V C -0.025 176.088 176.094 0.032 0.000 1.020 116 V CA -1.296 61.027 62.300 0.038 0.000 0.848 116 V CB 1.554 33.401 31.823 0.041 0.000 0.990 116 V HN 0.509 nan 8.190 nan 0.000 0.430 117 K N 2.788 123.202 120.400 0.022 0.000 2.351 117 K HA 0.370 4.692 4.320 0.003 0.000 0.287 117 K C 0.060 176.671 176.600 0.019 0.000 1.068 117 K CA -0.119 56.180 56.287 0.020 0.000 0.998 117 K CB -0.084 32.424 32.500 0.013 0.000 0.968 117 K HN 0.714 nan 8.250 nan 0.000 0.464 118 T N -0.602 113.967 114.554 0.025 0.000 2.893 118 T HA 0.266 4.618 4.350 0.003 0.000 0.291 118 T C 0.773 175.488 174.700 0.025 0.000 1.028 118 T CA -1.240 60.874 62.100 0.024 0.000 0.995 118 T CB 2.205 71.092 68.868 0.031 0.000 1.051 118 T HN 0.704 nan 8.240 nan 0.000 0.470 119 R N 1.321 121.832 120.500 0.019 0.000 2.115 119 R HA 0.167 4.509 4.340 0.003 0.000 0.230 119 R C 0.163 176.481 176.300 0.030 0.000 1.111 119 R CA 0.988 57.099 56.100 0.019 0.000 0.976 119 R CB -0.132 30.175 30.300 0.011 0.000 0.870 119 R HN 0.761 nan 8.270 nan 0.000 0.445 120 I N 2.285 122.875 120.570 0.033 0.000 2.418 120 I HA 0.385 4.557 4.170 0.003 0.000 0.287 120 I C -2.388 173.777 176.117 0.080 0.000 1.008 120 I CA -2.904 58.431 61.300 0.060 0.000 1.104 120 I CB 2.102 40.121 38.000 0.033 0.000 1.264 120 I HN -0.001 nan 8.210 nan 0.000 0.438 121 P HA 0.248 nan 4.420 nan 0.000 0.281 121 P C -0.976 176.451 177.300 0.211 0.000 1.264 121 P CA -0.213 62.962 63.100 0.124 0.000 0.824 121 P CB 0.527 32.282 31.700 0.091 0.000 1.092 122 D N -0.160 120.333 120.400 0.154 0.000 2.812 122 D HA -0.162 4.480 4.640 0.003 0.000 0.237 122 D C -0.313 176.130 176.300 0.239 0.000 1.162 122 D CA 0.939 55.043 54.000 0.174 0.000 0.740 122 D CB -1.015 39.867 40.800 0.136 0.000 1.000 122 D HN 0.325 nan 8.370 nan 0.000 0.416 123 I N 0.636 121.283 120.570 0.128 0.000 2.428 123 I HA 0.212 4.384 4.170 0.003 0.000 0.296 123 I C 0.629 176.811 176.117 0.108 0.000 0.985 123 I CA -0.115 61.221 61.300 0.060 0.000 1.260 123 I CB 1.506 39.506 38.000 -0.000 0.000 1.389 123 I HN -0.117 nan 8.210 nan 0.000 0.484 124 D N 6.439 126.910 120.400 0.118 0.000 2.668 124 D HA 0.327 4.969 4.640 0.003 0.000 0.247 124 D C -1.408 174.989 176.300 0.162 0.000 1.268 124 D CA -0.346 53.738 54.000 0.140 0.000 0.842 124 D CB 0.486 41.361 40.800 0.125 0.000 1.399 124 D HN 0.261 nan 8.370 nan 0.000 0.530 125 L N -0.719 120.624 121.223 0.199 0.000 2.333 125 L HA 0.770 5.112 4.340 0.003 0.000 0.269 125 L C -0.540 176.505 176.870 0.292 0.000 1.010 125 L CA -0.878 54.096 54.840 0.223 0.000 0.818 125 L CB 1.815 43.985 42.059 0.184 0.000 1.306 125 L HN 0.002 nan 8.230 nan 0.000 0.430 126 I N 1.957 122.668 120.570 0.235 0.000 2.436 126 I HA 0.515 4.687 4.170 0.003 0.000 0.289 126 I C -0.969 175.247 176.117 0.165 0.000 1.010 126 I CA -0.943 60.475 61.300 0.197 0.000 1.098 126 I CB 2.232 40.337 38.000 0.175 0.000 1.266 126 I HN 0.359 nan 8.210 nan 0.000 0.434 127 V N 7.485 127.511 119.914 0.187 0.000 2.357 127 V HA 0.441 4.563 4.120 0.003 0.000 0.284 127 V C -0.010 176.107 176.094 0.038 0.000 1.018 127 V CA -0.380 62.002 62.300 0.137 0.000 0.841 127 V CB 1.646 33.615 31.823 0.245 0.000 0.991 127 V HN 0.473 nan 8.190 nan 0.000 0.437 128 I N 6.241 126.814 120.570 0.005 0.000 2.354 128 I HA 0.612 4.784 4.170 0.003 0.000 0.292 128 I C 0.135 176.263 176.117 0.018 0.000 0.989 128 I CA -0.479 60.806 61.300 -0.025 0.000 1.188 128 I CB 1.466 39.453 38.000 -0.020 0.000 1.342 128 I HN 0.699 nan 8.210 nan 0.000 0.457 129 R N 5.300 125.797 120.500 -0.006 0.000 2.621 129 R HA 0.442 4.783 4.340 0.003 0.000 0.292 129 R C -0.754 175.563 176.300 0.027 0.000 0.969 129 R CA -0.762 55.356 56.100 0.029 0.000 0.887 129 R CB 1.842 32.162 30.300 0.032 0.000 1.180 129 R HN 0.376 nan 8.270 nan 0.000 0.450 130 E N 2.092 122.341 120.200 0.082 0.000 2.344 130 E HA -0.036 4.316 4.350 0.003 0.000 0.270 130 E C -0.710 175.970 176.600 0.133 0.000 1.021 130 E CA 0.175 56.644 56.400 0.116 0.000 0.887 130 E CB 1.064 30.860 29.700 0.159 0.000 0.997 130 E HN 0.758 nan 8.360 nan 0.000 0.429 131 N N 1.688 120.446 118.700 0.097 0.000 2.200 131 N HA 0.009 4.751 4.740 0.003 0.000 0.224 131 N C 0.223 175.744 175.510 0.019 0.000 1.179 131 N CA 0.429 53.488 53.050 0.015 0.000 0.877 131 N CB 0.536 38.915 38.487 -0.180 0.000 1.072 131 N HN 0.399 nan 8.380 nan 0.000 0.519 132 T N -4.465 110.174 114.554 0.141 0.000 3.058 132 T HA 0.353 4.705 4.350 0.003 0.000 0.278 132 T C 0.447 175.238 174.700 0.152 0.000 0.974 132 T CA -0.297 61.871 62.100 0.112 0.000 0.893 132 T CB 0.693 69.609 68.868 0.081 0.000 1.138 132 T HN 0.045 nan 8.240 nan 0.000 0.529 133 E N -0.513 119.795 120.200 0.179 0.000 2.437 133 E HA 0.544 4.896 4.350 0.003 0.000 0.253 133 E C 0.859 177.476 176.600 0.028 0.000 0.905 133 E CA -0.354 56.102 56.400 0.094 0.000 0.871 133 E CB 1.373 31.113 29.700 0.065 0.000 1.649 133 E HN 0.209 nan 8.360 nan 0.000 0.422 134 G N 1.251 110.027 108.800 -0.039 0.000 2.660 134 G HA2 -0.497 3.465 3.960 0.003 0.000 0.321 134 G HA3 -0.497 3.465 3.960 0.003 0.000 0.321 134 G C 0.943 175.731 174.900 -0.186 0.000 1.246 134 G CA 1.081 46.100 45.100 -0.135 0.000 1.000 134 G HN 0.706 nan 8.290 nan 0.000 0.550 135 E N 0.109 120.087 120.200 -0.370 0.000 2.171 135 E HA -0.093 4.259 4.350 0.003 0.000 0.197 135 E C 2.162 178.550 176.600 -0.353 0.000 0.997 135 E CA 1.797 57.919 56.400 -0.464 0.000 0.810 135 E CB -0.221 29.016 29.700 -0.773 0.000 0.738 135 E HN 0.563 nan 8.360 nan 0.000 0.467 136 F N -0.669 119.279 119.950 -0.003 0.000 2.732 136 F HA 0.126 4.656 4.527 0.004 0.000 0.303 136 F C 1.341 177.152 175.800 0.018 0.000 1.110 136 F CA 0.159 58.164 58.000 0.007 0.000 1.355 136 F CB 0.759 39.720 39.000 -0.066 0.000 1.081 136 F HN 0.026 nan 8.300 nan 0.000 0.565 137 S N -1.471 114.305 115.700 0.127 0.000 3.053 137 S HA 0.336 4.808 4.470 0.003 0.000 0.255 137 S C 0.766 175.393 174.600 0.044 0.000 0.976 137 S CA -0.200 58.052 58.200 0.086 0.000 1.159 137 S CB -0.574 62.670 63.200 0.073 0.000 1.110 137 S HN 0.150 nan 8.310 nan 0.000 0.633 138 G N 1.668 110.485 108.800 0.028 0.000 2.466 138 G HA2 0.470 4.432 3.960 0.003 0.000 0.279 138 G HA3 0.470 4.432 3.960 0.003 0.000 0.279 138 G C -0.596 174.315 174.900 0.018 0.000 1.410 138 G CA -0.070 45.037 45.100 0.011 0.000 1.065 138 G HN 0.825 nan 8.290 nan 0.000 0.547 139 L N -1.727 119.507 121.223 0.020 0.000 2.482 139 L HA 0.598 4.940 4.340 0.003 0.000 0.263 139 L C -0.849 176.055 176.870 0.057 0.000 0.957 139 L CA -0.468 54.389 54.840 0.029 0.000 0.836 139 L CB 2.289 44.356 42.059 0.013 0.000 1.324 139 L HN 0.620 nan 8.230 nan 0.000 0.406 140 E N 2.465 122.704 120.200 0.066 0.000 2.238 140 E HA 0.559 4.911 4.350 0.003 0.000 0.267 140 E C -1.718 174.978 176.600 0.161 0.000 0.887 140 E CA -0.743 55.708 56.400 0.086 0.000 0.769 140 E CB 1.979 31.689 29.700 0.017 0.000 1.187 140 E HN 0.805 nan 8.360 nan 0.000 0.416 141 H N -0.643 118.416 119.070 -0.018 0.000 3.012 141 H HA 0.442 4.999 4.556 0.003 0.000 0.367 141 H C -1.298 174.021 175.328 -0.015 0.000 1.211 141 H CA -1.038 55.001 56.048 -0.015 0.000 1.139 141 H CB 1.566 31.321 29.762 -0.012 0.000 1.838 141 H HN 0.318 nan 8.280 nan 0.000 0.550 142 E N 2.175 122.327 120.200 -0.080 0.000 2.121 142 E HA 0.265 4.617 4.350 0.003 0.000 0.255 142 E C -0.488 176.088 176.600 -0.040 0.000 0.906 142 E CA -0.353 55.973 56.400 -0.123 0.000 0.745 142 E CB 1.027 30.690 29.700 -0.061 0.000 1.155 142 E HN 0.673 nan 8.360 nan 0.000 0.424 143 S N 2.272 117.934 115.700 -0.064 0.000 2.499 143 S HA 0.061 4.533 4.470 0.003 0.000 0.225 143 S C 0.318 174.929 174.600 0.019 0.000 1.050 143 S CA 0.030 58.270 58.200 0.066 0.000 0.928 143 S CB 0.830 64.159 63.200 0.214 0.000 0.803 143 S HN 0.506 nan 8.310 nan 0.000 0.506 144 V N 1.850 121.753 119.914 -0.019 0.000 2.581 144 V HA 0.639 4.761 4.120 0.003 0.000 0.303 144 V C -3.235 172.842 176.094 -0.029 0.000 1.041 144 V CA -2.726 59.564 62.300 -0.016 0.000 0.907 144 V CB 1.311 33.126 31.823 -0.014 0.000 0.994 144 V HN -0.084 nan 8.190 nan 0.000 0.442 145 P HA 0.343 nan 4.420 nan 0.000 0.264 145 P C 0.822 178.106 177.300 -0.027 0.000 1.193 145 P CA 1.694 64.781 63.100 -0.022 0.000 0.763 145 P CB 0.761 32.453 31.700 -0.014 0.000 0.810 146 G N 1.385 110.165 108.800 -0.033 0.000 2.141 146 G HA2 -0.165 3.797 3.960 0.003 0.000 0.242 146 G HA3 -0.165 3.797 3.960 0.003 0.000 0.242 146 G C -0.170 174.704 174.900 -0.043 0.000 0.982 146 G CA -0.224 44.856 45.100 -0.033 0.000 0.662 146 G HN 0.533 nan 8.290 nan 0.000 0.527 147 V N 0.678 120.557 119.914 -0.059 0.000 2.447 147 V HA 0.592 4.714 4.120 0.003 0.000 0.292 147 V C 0.101 176.122 176.094 -0.121 0.000 1.021 147 V CA -0.822 61.431 62.300 -0.078 0.000 0.850 147 V CB 1.928 33.706 31.823 -0.075 0.000 1.005 147 V HN 0.261 nan 8.190 nan 0.000 0.426 148 V N 4.309 124.155 119.914 -0.113 0.000 2.427 148 V HA 0.494 4.616 4.120 0.003 0.000 0.286 148 V C -0.042 175.959 176.094 -0.155 0.000 1.034 148 V CA -0.446 61.768 62.300 -0.143 0.000 0.893 148 V CB 1.840 33.607 31.823 -0.092 0.000 0.982 148 V HN 0.921 nan 8.190 nan 0.000 0.452 149 E N 2.431 122.488 120.200 -0.238 0.000 2.210 149 E HA 0.552 4.904 4.350 0.003 0.000 0.266 149 E C -1.087 175.497 176.600 -0.026 0.000 0.883 149 E CA -0.363 55.946 56.400 -0.152 0.000 0.761 149 E CB 1.707 31.276 29.700 -0.218 0.000 1.156 149 E HN 0.684 nan 8.360 nan 0.000 0.412 150 S N 3.753 119.455 115.700 0.003 0.000 2.451 150 S HA 0.492 4.964 4.470 0.003 0.000 0.301 150 S C -0.624 173.997 174.600 0.035 0.000 1.116 150 S CA -0.651 57.561 58.200 0.021 0.000 1.093 150 S CB 0.647 63.839 63.200 -0.012 0.000 1.017 150 S HN 0.413 nan 8.310 nan 0.000 0.482 151 L N 3.634 124.882 121.223 0.042 0.000 2.345 151 L HA 0.505 4.847 4.340 0.003 0.000 0.274 151 L C -0.278 176.598 176.870 0.009 0.000 0.999 151 L CA -0.383 54.474 54.840 0.028 0.000 0.849 151 L CB 1.074 43.154 42.059 0.035 0.000 1.220 151 L HN 0.398 nan 8.230 nan 0.000 0.422 152 K N 2.436 122.835 120.400 -0.003 0.000 2.259 152 K HA 0.757 5.079 4.320 0.003 0.000 0.249 152 K C -0.774 175.820 176.600 -0.009 0.000 0.942 152 K CA -0.835 55.442 56.287 -0.016 0.000 0.816 152 K CB 3.184 35.657 32.500 -0.044 0.000 1.155 152 K HN 0.347 nan 8.250 nan 0.000 0.428 153 V N -0.466 119.445 119.914 -0.005 0.000 2.715 153 V HA 0.706 4.828 4.120 0.003 0.000 0.310 153 V C -0.784 175.315 176.094 0.009 0.000 1.054 153 V CA -0.976 61.328 62.300 0.006 0.000 0.928 153 V CB 1.587 33.418 31.823 0.014 0.000 1.007 153 V HN 0.841 nan 8.190 nan 0.000 0.437 154 M N 5.071 124.685 119.600 0.023 0.000 2.259 154 M HA 0.751 5.233 4.480 0.003 0.000 0.304 154 M C -0.410 175.923 176.300 0.056 0.000 1.019 154 M CA 0.132 55.460 55.300 0.046 0.000 0.922 154 M CB 1.784 34.419 32.600 0.058 0.000 1.600 154 M HN 1.211 nan 8.290 nan 0.000 0.433 155 T N 1.379 115.971 114.554 0.062 0.000 2.907 155 T HA 0.508 4.860 4.350 0.003 0.000 0.292 155 T C 0.641 175.372 174.700 0.051 0.000 1.043 155 T CA -0.774 61.355 62.100 0.048 0.000 1.003 155 T CB 1.687 70.574 68.868 0.031 0.000 1.084 155 T HN 0.947 nan 8.240 nan 0.000 0.483 156 R N 0.892 121.414 120.500 0.036 0.000 2.090 156 R HA 0.094 4.436 4.340 0.003 0.000 0.228 156 R C -1.183 175.127 176.300 0.017 0.000 1.110 156 R CA 0.953 57.070 56.100 0.029 0.000 0.973 156 R CB -1.807 28.506 30.300 0.022 0.000 0.869 156 R HN 0.447 nan 8.270 nan 0.000 0.440 157 P HA -0.067 nan 4.420 nan 0.000 0.216 157 P C 0.623 177.907 177.300 -0.027 0.000 1.153 157 P CA 1.320 64.414 63.100 -0.009 0.000 0.848 157 P CB 0.029 31.722 31.700 -0.012 0.000 0.787 158 K N -0.843 119.549 120.400 -0.014 0.000 2.097 158 K HA -0.104 4.218 4.320 0.003 0.000 0.206 158 K C 2.232 178.840 176.600 0.014 0.000 1.049 158 K CA 1.934 58.207 56.287 -0.023 0.000 0.933 158 K CB -1.254 31.256 32.500 0.016 0.000 0.717 158 K HN 0.184 nan 8.250 nan 0.000 0.442 159 T N -0.910 113.675 114.554 0.052 0.000 3.023 159 T HA -0.029 4.323 4.350 0.003 0.000 0.266 159 T C 1.505 176.198 174.700 -0.011 0.000 1.093 159 T CA 0.893 63.028 62.100 0.058 0.000 1.129 159 T CB -0.066 68.866 68.868 0.107 0.000 0.899 159 T HN 0.211 nan 8.240 nan 0.000 0.491 160 E N 0.465 120.664 120.200 -0.001 0.000 2.072 160 E HA -0.057 4.295 4.350 0.003 0.000 0.191 160 E C 2.646 179.268 176.600 0.038 0.000 0.985 160 E CA 0.714 57.125 56.400 0.018 0.000 0.801 160 E CB -0.086 29.626 29.700 0.020 0.000 0.750 160 E HN 0.432 nan 8.360 nan 0.000 0.452 161 R N 0.355 120.844 120.500 -0.018 0.000 2.094 161 R HA -0.186 4.156 4.340 0.003 0.000 0.239 161 R C 2.389 178.756 176.300 0.111 0.000 1.137 161 R CA 1.247 57.314 56.100 -0.054 0.000 0.943 161 R CB -0.346 29.719 30.300 -0.393 0.000 0.850 161 R HN 0.143 nan 8.270 nan 0.000 0.433 162 I N 0.615 121.248 120.570 0.104 0.000 2.315 162 I HA -0.154 4.018 4.170 0.003 0.000 0.248 162 I C 2.112 178.324 176.117 0.158 0.000 1.117 162 I CA 1.092 62.514 61.300 0.204 0.000 1.404 162 I CB -0.424 37.690 38.000 0.191 0.000 1.071 162 I HN 0.140 nan 8.210 nan 0.000 0.419 163 A N 0.549 123.408 122.820 0.065 0.000 1.865 163 A HA -0.249 4.073 4.320 0.003 0.000 0.217 163 A C 2.480 180.154 177.584 0.151 0.000 1.191 163 A CA 1.970 54.031 52.037 0.041 0.000 0.623 163 A CB -0.680 18.379 19.000 0.098 0.000 0.826 163 A HN 0.425 nan 8.150 nan 0.000 0.444 164 R N -2.127 118.509 120.500 0.226 0.000 2.092 164 R HA -0.081 4.261 4.340 0.003 0.000 0.231 164 R C 2.032 178.446 176.300 0.190 0.000 1.119 164 R CA 1.427 57.679 56.100 0.255 0.000 0.970 164 R CB -0.495 29.969 30.300 0.274 0.000 0.864 164 R HN 0.611 nan 8.270 nan 0.000 0.440 165 F N 1.523 121.546 119.950 0.122 0.000 2.126 165 F HA -0.211 4.317 4.527 0.003 0.000 0.299 165 F C 2.302 178.120 175.800 0.030 0.000 1.096 165 F CA 1.560 59.628 58.000 0.113 0.000 1.255 165 F CB -0.219 38.889 39.000 0.180 0.000 0.997 165 F HN -0.015 nan 8.300 nan 0.000 0.479 166 A N -0.115 122.764 122.820 0.099 0.000 1.873 166 A HA -0.129 4.193 4.320 0.003 0.000 0.215 166 A C 2.020 179.453 177.584 -0.251 0.000 1.186 166 A CA 1.621 53.595 52.037 -0.106 0.000 0.616 166 A CB -1.403 17.447 19.000 -0.250 0.000 0.823 166 A HN 0.412 nan 8.150 nan 0.000 0.442 167 F N 0.670 120.475 119.950 -0.241 0.000 2.146 167 F HA -0.106 4.423 4.527 0.003 0.000 0.298 167 F C 2.049 177.606 175.800 -0.405 0.000 1.096 167 F CA 1.410 59.095 58.000 -0.525 0.000 1.275 167 F CB -0.486 37.711 39.000 -1.339 0.000 1.008 167 F HN 0.193 nan 8.300 nan 0.000 0.480 168 D N -0.678 119.643 120.400 -0.132 0.000 2.221 168 D HA -0.206 4.436 4.640 0.003 0.000 0.204 168 D C 2.078 178.334 176.300 -0.072 0.000 0.982 168 D CA 1.046 55.035 54.000 -0.019 0.000 0.857 168 D CB -0.442 40.346 40.800 -0.019 0.000 0.934 168 D HN 0.253 nan 8.370 nan 0.000 0.475 169 F N 1.195 120.981 119.950 -0.273 0.000 2.219 169 F HA 0.047 4.576 4.527 0.003 0.000 0.294 169 F C 2.270 178.079 175.800 0.014 0.000 1.086 169 F CA 1.009 58.898 58.000 -0.185 0.000 1.330 169 F CB -0.093 38.728 39.000 -0.297 0.000 1.047 169 F HN -0.091 nan 8.300 nan 0.000 0.495 170 A N 0.253 123.198 122.820 0.208 0.000 1.883 170 A HA -0.280 4.042 4.320 0.003 0.000 0.217 170 A C 2.120 179.746 177.584 0.071 0.000 1.186 170 A CA 2.148 54.281 52.037 0.161 0.000 0.624 170 A CB -0.843 18.250 19.000 0.155 0.000 0.822 170 A HN 0.354 nan 8.150 nan 0.000 0.444 171 K N -0.098 120.333 120.400 0.053 0.000 2.044 171 K HA -0.165 4.157 4.320 0.003 0.000 0.210 171 K C 2.131 178.674 176.600 -0.095 0.000 1.049 171 K CA 2.112 58.416 56.287 0.028 0.000 0.927 171 K CB -0.212 32.339 32.500 0.086 0.000 0.713 171 K HN 0.475 nan 8.250 nan 0.000 0.443 172 K N -1.113 119.143 120.400 -0.240 0.000 2.148 172 K HA -0.110 4.211 4.320 0.003 0.000 0.204 172 K C 0.594 176.792 176.600 -0.671 0.000 1.050 172 K CA 1.266 57.250 56.287 -0.504 0.000 0.942 172 K CB 0.123 32.172 32.500 -0.751 0.000 0.724 172 K HN 0.248 nan 8.250 nan 0.000 0.446 173 Y N 0.716 120.872 120.300 -0.240 0.000 2.681 173 Y HA 0.246 4.798 4.550 0.003 0.000 0.267 173 Y C -0.266 175.588 175.900 -0.077 0.000 1.166 173 Y CA -0.662 57.323 58.100 -0.191 0.000 1.209 173 Y CB 0.276 38.550 38.460 -0.310 0.000 1.161 173 Y HN 0.044 nan 8.280 nan 0.000 0.534 174 N N 1.463 120.179 118.700 0.027 0.000 2.714 174 N HA -0.208 4.534 4.740 0.003 0.000 0.252 174 N C -0.473 175.089 175.510 0.086 0.000 1.014 174 N CA 0.580 53.659 53.050 0.049 0.000 0.735 174 N CB -0.520 37.989 38.487 0.037 0.000 0.924 174 N HN 0.313 nan 8.380 nan 0.000 0.540 175 R N 0.546 121.112 120.500 0.111 0.000 2.457 175 R HA 0.302 4.643 4.340 0.003 0.000 0.284 175 R C 1.367 177.740 176.300 0.122 0.000 1.024 175 R CA -0.091 56.086 56.100 0.129 0.000 1.025 175 R CB 0.762 31.163 30.300 0.168 0.000 1.063 175 R HN 0.137 nan 8.270 nan 0.000 0.493 176 K N -0.527 119.943 120.400 0.118 0.000 2.380 176 K HA 0.306 4.628 4.320 0.003 0.000 0.198 176 K C -0.357 176.321 176.600 0.130 0.000 1.070 176 K CA 0.238 56.593 56.287 0.113 0.000 1.040 176 K CB 0.934 33.487 32.500 0.089 0.000 0.903 176 K HN 0.300 nan 8.250 nan 0.000 0.549 177 S N 0.661 116.444 115.700 0.139 0.000 2.561 177 S HA 0.438 4.909 4.470 0.003 0.000 0.303 177 S C -1.134 173.556 174.600 0.150 0.000 1.110 177 S CA -0.670 57.619 58.200 0.149 0.000 1.034 177 S CB 2.034 65.317 63.200 0.139 0.000 1.010 177 S HN -0.166 nan 8.310 nan 0.000 0.482 178 V N 3.743 123.751 119.914 0.157 0.000 2.407 178 V HA 0.491 4.613 4.120 0.003 0.000 0.291 178 V C -0.291 175.865 176.094 0.104 0.000 1.018 178 V CA -0.493 61.849 62.300 0.070 0.000 0.842 178 V CB 1.865 33.623 31.823 -0.108 0.000 0.996 178 V HN 0.890 nan 8.190 nan 0.000 0.426 179 T N 4.539 119.155 114.554 0.104 0.000 2.770 179 T HA 0.648 5.000 4.350 0.003 0.000 0.283 179 T C 0.172 174.943 174.700 0.117 0.000 0.988 179 T CA -0.260 61.923 62.100 0.138 0.000 0.957 179 T CB 1.539 70.523 68.868 0.193 0.000 0.930 179 T HN 0.844 nan 8.240 nan 0.000 0.443 180 A N 3.324 126.246 122.820 0.170 0.000 2.366 180 A HA 0.626 4.948 4.320 0.003 0.000 0.272 180 A C -0.045 177.729 177.584 0.316 0.000 1.135 180 A CA -0.483 51.719 52.037 0.275 0.000 0.804 180 A CB 0.267 19.434 19.000 0.278 0.000 1.064 180 A HN 0.691 nan 8.150 nan 0.000 0.499 181 V N 4.614 124.696 119.914 0.279 0.000 2.417 181 V HA 0.604 4.726 4.120 0.003 0.000 0.291 181 V C -0.164 175.993 176.094 0.105 0.000 1.024 181 V CA -0.211 62.122 62.300 0.056 0.000 0.861 181 V CB 0.920 32.715 31.823 -0.047 0.000 0.985 181 V HN 1.233 nan 8.190 nan 0.000 0.436 182 H N 2.095 121.163 119.070 -0.004 0.000 2.918 182 H HA 0.623 5.181 4.556 0.003 0.000 0.303 182 H C -0.771 174.479 175.328 -0.131 0.000 1.380 182 H CA -1.161 54.896 56.048 0.016 0.000 1.134 182 H CB 1.726 31.593 29.762 0.174 0.000 1.842 182 H HN 0.289 nan 8.280 nan 0.000 0.533 183 K N 0.211 120.675 120.400 0.107 0.000 3.205 183 K HA 0.533 4.855 4.320 0.003 0.000 0.202 183 K C 0.238 176.962 176.600 0.208 0.000 1.160 183 K CA 0.056 56.363 56.287 0.033 0.000 0.995 183 K CB 0.149 32.621 32.500 -0.046 0.000 1.041 183 K HN 0.655 nan 8.250 nan 0.000 0.507 184 A N 0.886 123.978 122.820 0.454 0.000 2.168 184 A HA -0.134 4.188 4.320 0.003 0.000 0.215 184 A C 1.583 179.248 177.584 0.135 0.000 1.152 184 A CA 1.029 53.196 52.037 0.217 0.000 0.716 184 A CB -0.364 18.664 19.000 0.046 0.000 0.794 184 A HN 0.665 nan 8.150 nan 0.000 0.465 185 N N 0.524 119.302 118.700 0.131 0.000 2.244 185 N HA -0.093 4.649 4.740 0.003 0.000 0.183 185 N C 1.329 176.869 175.510 0.051 0.000 1.016 185 N CA 1.778 54.873 53.050 0.074 0.000 0.866 185 N CB -0.347 38.170 38.487 0.051 0.000 0.980 185 N HN 0.557 nan 8.380 nan 0.000 0.430 186 I N -0.331 120.269 120.570 0.051 0.000 3.136 186 I HA 0.114 4.286 4.170 0.003 0.000 0.262 186 I C 0.508 176.653 176.117 0.046 0.000 1.132 186 I CA 0.188 61.511 61.300 0.039 0.000 1.450 186 I CB 0.002 38.019 38.000 0.028 0.000 1.315 186 I HN -0.078 nan 8.210 nan 0.000 0.460 187 M N 2.646 122.283 119.600 0.062 0.000 3.436 187 M HA 0.141 4.623 4.480 0.003 0.000 0.240 187 M C 0.893 177.232 176.300 0.065 0.000 1.469 187 M CA 0.438 55.775 55.300 0.062 0.000 1.622 187 M CB -0.572 32.074 32.600 0.076 0.000 1.098 187 M HN 0.172 nan 8.290 nan 0.000 0.568 188 K N -0.007 120.423 120.400 0.050 0.000 2.147 188 K HA -0.142 4.180 4.320 0.003 0.000 0.205 188 K C 1.597 178.221 176.600 0.039 0.000 1.049 188 K CA 0.994 57.307 56.287 0.044 0.000 0.936 188 K CB 0.098 32.619 32.500 0.034 0.000 0.722 188 K HN 0.279 nan 8.250 nan 0.000 0.446 189 L N 0.381 121.627 121.223 0.039 0.000 2.062 189 L HA 0.032 4.374 4.340 0.003 0.000 0.202 189 L C 2.357 179.256 176.870 0.049 0.000 1.079 189 L CA 1.837 56.699 54.840 0.037 0.000 0.755 189 L CB -1.047 41.031 42.059 0.032 0.000 0.913 189 L HN 0.185 nan 8.230 nan 0.000 0.445 190 G N -1.450 107.383 108.800 0.055 0.000 2.414 190 G HA2 -0.232 3.730 3.960 0.003 0.000 0.215 190 G HA3 -0.232 3.730 3.960 0.003 0.000 0.215 190 G C 1.101 176.064 174.900 0.105 0.000 1.188 190 G CA 0.850 45.990 45.100 0.068 0.000 0.783 190 G HN 0.362 nan 8.290 nan 0.000 0.537 191 D N 0.187 120.652 120.400 0.108 0.000 2.323 191 D HA 0.086 4.728 4.640 0.003 0.000 0.209 191 D C 2.540 178.907 176.300 0.111 0.000 0.973 191 D CA 0.801 54.896 54.000 0.159 0.000 0.874 191 D CB -0.309 40.607 40.800 0.193 0.000 0.930 191 D HN 0.271 nan 8.370 nan 0.000 0.521 192 G N 0.929 109.763 108.800 0.057 0.000 2.421 192 G HA2 -0.240 3.722 3.960 0.003 0.000 0.216 192 G HA3 -0.240 3.722 3.960 0.003 0.000 0.216 192 G C 1.557 176.471 174.900 0.024 0.000 1.171 192 G CA 0.539 45.641 45.100 0.004 0.000 0.775 192 G HN 0.267 nan 8.290 nan 0.000 0.543 193 L N -0.374 120.887 121.223 0.064 0.000 2.043 193 L HA -0.021 4.320 4.340 0.003 0.000 0.212 193 L C 2.461 179.382 176.870 0.086 0.000 1.075 193 L CA 1.879 56.760 54.840 0.068 0.000 0.752 193 L CB -0.605 41.502 42.059 0.081 0.000 0.891 193 L HN 0.234 nan 8.230 nan 0.000 0.432 194 F N 0.319 120.270 119.950 0.002 0.000 2.051 194 F HA -0.217 4.312 4.527 0.003 0.000 0.296 194 F C 2.835 178.637 175.800 0.004 0.000 1.122 194 F CA 2.151 60.165 58.000 0.023 0.000 1.201 194 F CB -0.444 38.591 39.000 0.060 0.000 0.978 194 F HN 0.078 nan 8.300 nan 0.000 0.472 195 R N 0.467 121.017 120.500 0.083 0.000 2.096 195 R HA -0.228 4.114 4.340 0.003 0.000 0.240 195 R C 1.967 178.223 176.300 -0.074 0.000 1.139 195 R CA 2.118 58.168 56.100 -0.083 0.000 0.952 195 R CB -0.607 29.442 30.300 -0.418 0.000 0.854 195 R HN 0.317 nan 8.270 nan 0.000 0.436 196 N N 0.743 119.409 118.700 -0.056 0.000 2.084 196 N HA -0.136 4.606 4.740 0.003 0.000 0.190 196 N C 1.946 177.438 175.510 -0.029 0.000 1.030 196 N CA 1.584 54.617 53.050 -0.030 0.000 0.849 196 N CB -0.311 38.167 38.487 -0.015 0.000 1.012 196 N HN 0.307 nan 8.380 nan 0.000 0.423 197 I N 0.979 121.517 120.570 -0.053 0.000 2.286 197 I HA -0.198 3.973 4.170 0.003 0.000 0.248 197 I C 1.791 177.884 176.117 -0.041 0.000 1.115 197 I CA 0.637 61.907 61.300 -0.050 0.000 1.392 197 I CB -0.127 37.831 38.000 -0.070 0.000 1.065 197 I HN 0.061 nan 8.210 nan 0.000 0.418 198 I N 0.787 121.290 120.570 -0.111 0.000 2.202 198 I HA -0.234 3.938 4.170 0.003 0.000 0.242 198 I C 2.922 179.130 176.117 0.152 0.000 1.091 198 I CA 2.239 63.537 61.300 -0.003 0.000 1.368 198 I CB -1.751 36.164 38.000 -0.141 0.000 1.058 198 I HN 0.387 nan 8.210 nan 0.000 0.410 199 T N -1.128 113.474 114.554 0.080 0.000 2.821 199 T HA -0.154 4.198 4.350 0.003 0.000 0.267 199 T C 1.656 176.385 174.700 0.049 0.000 1.046 199 T CA 1.265 63.419 62.100 0.091 0.000 1.139 199 T CB -0.412 68.495 68.868 0.065 0.000 0.871 199 T HN 0.397 nan 8.240 nan 0.000 0.454 200 E N 1.024 121.241 120.200 0.028 0.000 2.051 200 E HA 0.016 4.368 4.350 0.003 0.000 0.192 200 E C 2.268 178.866 176.600 -0.003 0.000 0.991 200 E CA 1.288 57.694 56.400 0.009 0.000 0.799 200 E CB -0.286 29.418 29.700 0.007 0.000 0.748 200 E HN 0.496 nan 8.360 nan 0.000 0.449 201 I N 1.147 121.732 120.570 0.025 0.000 2.454 201 I HA -0.172 4.000 4.170 0.003 0.000 0.254 201 I C 2.377 178.415 176.117 -0.132 0.000 1.156 201 I CA 0.998 62.313 61.300 0.026 0.000 1.433 201 I CB -0.611 37.475 38.000 0.143 0.000 1.082 201 I HN 0.191 nan 8.210 nan 0.000 0.432 202 G N 0.337 108.993 108.800 -0.239 0.000 2.414 202 G HA2 -0.224 3.738 3.960 0.003 0.000 0.215 202 G HA3 -0.224 3.738 3.960 0.003 0.000 0.215 202 G C 1.546 176.319 174.900 -0.211 0.000 1.188 202 G CA 0.275 45.072 45.100 -0.505 0.000 0.783 202 G HN 0.370 nan 8.290 nan 0.000 0.537 203 Q N 0.039 119.783 119.800 -0.093 0.000 2.119 203 Q HA 0.018 4.359 4.340 0.003 0.000 0.201 203 Q C 2.535 178.496 176.000 -0.066 0.000 0.972 203 Q CA 1.162 56.932 55.803 -0.055 0.000 0.847 203 Q CB -0.022 28.702 28.738 -0.023 0.000 0.903 203 Q HN 0.404 nan 8.270 nan 0.000 0.433 204 K N 0.271 120.629 120.400 -0.071 0.000 2.137 204 K HA -0.041 4.281 4.320 0.003 0.000 0.202 204 K C 1.453 177.975 176.600 -0.129 0.000 1.052 204 K CA 0.981 57.221 56.287 -0.077 0.000 0.961 204 K CB 0.291 32.758 32.500 -0.055 0.000 0.741 204 K HN 0.185 nan 8.250 nan 0.000 0.452 205 E N -0.857 119.240 120.200 -0.173 0.000 2.465 205 E HA 0.053 4.405 4.350 0.003 0.000 0.209 205 E C -0.515 175.671 176.600 -0.691 0.000 0.951 205 E CA 0.177 56.346 56.400 -0.386 0.000 0.997 205 E CB 0.631 30.103 29.700 -0.380 0.000 1.025 205 E HN 0.207 nan 8.360 nan 0.000 0.500 206 Y N -0.121 120.026 120.300 -0.255 0.000 2.513 206 Y HA 0.248 4.799 4.550 0.003 0.000 0.341 206 Y C -2.235 173.555 175.900 -0.184 0.000 1.075 206 Y CA -1.905 56.051 58.100 -0.240 0.000 1.190 206 Y CB 1.180 39.401 38.460 -0.398 0.000 1.111 206 Y HN 0.023 nan 8.280 nan 0.000 0.644 207 P HA -0.049 nan 4.420 nan 0.000 0.222 207 P C 0.795 178.105 177.300 0.017 0.000 1.153 207 P CA 1.255 64.343 63.100 -0.020 0.000 0.798 207 P CB 0.537 32.217 31.700 -0.034 0.000 0.796 208 D N -0.646 119.774 120.400 0.033 0.000 2.378 208 D HA 0.004 4.646 4.640 0.003 0.000 0.222 208 D C 0.712 177.060 176.300 0.080 0.000 0.980 208 D CA 0.751 54.781 54.000 0.050 0.000 0.907 208 D CB -0.119 40.711 40.800 0.049 0.000 0.899 208 D HN 0.263 nan 8.370 nan 0.000 0.527 209 I N 1.053 121.685 120.570 0.103 0.000 2.404 209 I HA 0.113 4.285 4.170 0.003 0.000 0.293 209 I C -0.309 175.895 176.117 0.145 0.000 0.992 209 I CA -0.950 60.440 61.300 0.149 0.000 1.149 209 I CB 1.771 39.913 38.000 0.237 0.000 1.315 209 I HN -0.394 nan 8.210 nan 0.000 0.446 210 D N 5.703 126.192 120.400 0.148 0.000 2.343 210 D HA 0.239 4.881 4.640 0.003 0.000 0.255 210 D C -0.299 176.116 176.300 0.192 0.000 1.187 210 D CA 0.139 54.221 54.000 0.137 0.000 0.875 210 D CB 1.202 42.069 40.800 0.112 0.000 1.136 210 D HN 0.033 nan 8.370 nan 0.000 0.469 211 V N 1.806 121.831 119.914 0.186 0.000 2.716 211 V HA 0.737 4.859 4.120 0.003 0.000 0.304 211 V C 0.456 176.650 176.094 0.167 0.000 1.053 211 V CA -0.596 61.840 62.300 0.228 0.000 0.984 211 V CB 1.535 33.497 31.823 0.231 0.000 1.021 211 V HN 0.731 nan 8.190 nan 0.000 0.467 212 S N 1.637 117.440 115.700 0.172 0.000 2.643 212 S HA 0.784 5.256 4.470 0.003 0.000 0.270 212 S C -0.940 173.767 174.600 0.179 0.000 1.166 212 S CA -0.877 57.417 58.200 0.156 0.000 0.815 212 S CB 1.898 65.186 63.200 0.148 0.000 1.139 212 S HN 0.664 nan 8.310 nan 0.000 0.472 213 S N 0.143 115.956 115.700 0.189 0.000 2.569 213 S HA 0.828 5.299 4.470 0.003 0.000 0.280 213 S C -1.311 173.405 174.600 0.194 0.000 1.111 213 S CA -0.711 57.644 58.200 0.258 0.000 0.887 213 S CB 1.545 64.950 63.200 0.343 0.000 1.095 213 S HN 0.859 nan 8.310 nan 0.000 0.476 214 I N 1.823 122.447 120.570 0.091 0.000 2.722 214 I HA 0.465 4.637 4.170 0.003 0.000 0.292 214 I C -1.519 174.382 176.117 -0.362 0.000 1.267 214 I CA -0.961 60.315 61.300 -0.041 0.000 1.036 214 I CB 1.117 39.149 38.000 0.054 0.000 1.281 214 I HN 0.665 nan 8.210 nan 0.000 0.423 215 I N 7.116 127.490 120.570 -0.326 0.000 2.692 215 I HA 0.018 4.190 4.170 0.003 0.000 0.284 215 I C 1.239 177.150 176.117 -0.343 0.000 1.159 215 I CA 0.237 61.284 61.300 -0.422 0.000 1.423 215 I CB 1.426 39.303 38.000 -0.204 0.000 1.380 215 I HN 0.506 nan 8.210 nan 0.000 0.580 216 V N 5.271 124.921 119.914 -0.439 0.000 2.427 216 V HA -0.264 3.857 4.120 0.003 0.000 0.248 216 V C 1.867 177.785 176.094 -0.295 0.000 1.051 216 V CA 2.589 64.624 62.300 -0.442 0.000 1.048 216 V CB -0.571 30.768 31.823 -0.806 0.000 0.666 216 V HN 1.046 nan 8.190 nan 0.000 0.456 217 D N -0.459 119.795 120.400 -0.243 0.000 2.117 217 D HA -0.256 4.386 4.640 0.003 0.000 0.197 217 D C 2.037 178.276 176.300 -0.102 0.000 0.987 217 D CA 1.896 55.806 54.000 -0.150 0.000 0.829 217 D CB -1.110 39.621 40.800 -0.115 0.000 0.961 217 D HN 0.601 nan 8.370 nan 0.000 0.460 218 N N 0.442 119.087 118.700 -0.092 0.000 2.223 218 N HA -0.146 4.596 4.740 0.003 0.000 0.185 218 N C 1.747 177.252 175.510 -0.009 0.000 1.016 218 N CA 1.143 54.170 53.050 -0.039 0.000 0.863 218 N CB -0.052 38.420 38.487 -0.026 0.000 0.983 218 N HN 0.269 nan 8.380 nan 0.000 0.429 219 A N 0.138 122.919 122.820 -0.064 0.000 1.968 219 A HA -0.014 4.308 4.320 0.003 0.000 0.217 219 A C 2.416 179.949 177.584 -0.084 0.000 1.169 219 A CA 1.147 53.141 52.037 -0.072 0.000 0.638 219 A CB -0.455 18.403 19.000 -0.238 0.000 0.812 219 A HN 0.320 nan 8.150 nan 0.000 0.446 220 S N -0.646 114.993 115.700 -0.100 0.000 2.348 220 S HA -0.200 4.272 4.470 0.003 0.000 0.221 220 S C 2.070 176.651 174.600 -0.032 0.000 1.033 220 S CA 1.701 59.852 58.200 -0.082 0.000 1.010 220 S CB -0.407 62.742 63.200 -0.085 0.000 0.891 220 S HN 0.653 nan 8.310 nan 0.000 0.442 221 M N 0.920 120.510 119.600 -0.016 0.000 2.080 221 M HA -0.210 4.272 4.480 0.003 0.000 0.260 221 M C 2.205 178.529 176.300 0.040 0.000 1.068 221 M CA 1.654 56.957 55.300 0.004 0.000 1.109 221 M CB -0.197 32.403 32.600 0.000 0.000 1.342 221 M HN 0.166 nan 8.290 nan 0.000 0.405 222 Q N 0.053 119.908 119.800 0.092 0.000 2.170 222 Q HA -0.037 4.305 4.340 0.003 0.000 0.203 222 Q C 1.863 178.008 176.000 0.240 0.000 0.976 222 Q CA 2.097 58.000 55.803 0.167 0.000 0.858 222 Q CB -0.380 28.539 28.738 0.302 0.000 0.907 222 Q HN 0.659 nan 8.270 nan 0.000 0.433 223 A N -0.591 122.362 122.820 0.222 0.000 1.929 223 A HA -0.077 4.245 4.320 0.003 0.000 0.216 223 A C 2.011 179.618 177.584 0.039 0.000 1.176 223 A CA 1.478 53.610 52.037 0.160 0.000 0.628 223 A CB -0.595 18.390 19.000 -0.025 0.000 0.816 223 A HN 0.334 nan 8.150 nan 0.000 0.444 224 V N -3.600 116.320 119.914 0.010 0.000 2.951 224 V HA 0.305 4.427 4.120 0.003 0.000 0.255 224 V C 2.146 178.238 176.094 -0.002 0.000 1.088 224 V CA 1.387 63.679 62.300 -0.013 0.000 1.109 224 V CB -0.566 31.245 31.823 -0.021 0.000 0.724 224 V HN 0.426 nan 8.190 nan 0.000 0.471 225 A N 0.929 123.757 122.820 0.013 0.000 1.920 225 A HA 0.308 4.630 4.320 0.003 0.000 0.209 225 A C 1.431 179.024 177.584 0.015 0.000 1.229 225 A CA 0.636 52.680 52.037 0.013 0.000 0.671 225 A CB 0.101 19.109 19.000 0.013 0.000 0.886 225 A HN 0.606 nan 8.150 nan 0.000 0.461 226 K N -0.436 119.971 120.400 0.011 0.000 3.098 226 K HA 0.269 4.591 4.320 0.003 0.000 0.170 226 K C -2.627 173.940 176.600 -0.054 0.000 1.106 226 K CA -1.423 54.863 56.287 -0.002 0.000 0.864 226 K CB 1.579 34.066 32.500 -0.021 0.000 1.047 226 K HN 0.041 nan 8.250 nan 0.000 0.609 227 P HA -0.132 nan 4.420 nan 0.000 0.223 227 P C 0.455 177.673 177.300 -0.137 0.000 1.144 227 P CA 1.146 64.206 63.100 -0.067 0.000 0.783 227 P CB 0.102 31.679 31.700 -0.205 0.000 0.771 228 H N -0.578 118.477 119.070 -0.026 0.000 2.502 228 H HA -0.055 4.503 4.556 0.003 0.000 0.283 228 H C 2.190 177.468 175.328 -0.084 0.000 1.015 228 H CA 0.958 56.992 56.048 -0.024 0.000 1.298 228 H CB -0.376 29.373 29.762 -0.021 0.000 1.411 228 H HN 0.316 nan 8.280 nan 0.000 0.556 229 Q N 0.580 120.291 119.800 -0.149 0.000 2.364 229 Q HA -0.076 4.266 4.340 0.003 0.000 0.207 229 Q C -0.303 175.495 176.000 -0.337 0.000 0.970 229 Q CA 0.658 56.278 55.803 -0.304 0.000 0.888 229 Q CB 0.017 28.456 28.738 -0.499 0.000 0.951 229 Q HN 0.348 nan 8.270 nan 0.000 0.469 230 F N 0.383 120.360 119.950 0.043 0.000 2.399 230 F HA 0.278 4.807 4.527 0.003 0.000 0.328 230 F C 0.834 176.671 175.800 0.061 0.000 1.084 230 F CA -0.901 57.124 58.000 0.042 0.000 1.053 230 F CB 1.366 40.376 39.000 0.017 0.000 1.209 230 F HN -0.062 nan 8.300 nan 0.000 0.502 231 D N 0.189 120.761 120.400 0.288 0.000 3.106 231 D HA 0.147 4.789 4.640 0.003 0.000 0.216 231 D C -0.793 175.619 176.300 0.187 0.000 1.540 231 D CA 0.640 54.761 54.000 0.202 0.000 1.389 231 D CB 0.484 41.383 40.800 0.166 0.000 1.080 231 D HN 0.091 nan 8.370 nan 0.000 0.270 232 V N 2.794 122.805 119.914 0.161 0.000 2.384 232 V HA 0.415 4.536 4.120 0.003 0.000 0.287 232 V C -0.156 175.984 176.094 0.076 0.000 1.020 232 V CA -0.595 61.777 62.300 0.120 0.000 0.850 232 V CB 1.514 33.401 31.823 0.107 0.000 0.987 232 V HN 0.166 nan 8.190 nan 0.000 0.436 233 L N 5.829 127.079 121.223 0.045 0.000 2.275 233 L HA 0.608 4.950 4.340 0.003 0.000 0.288 233 L C -0.535 176.350 176.870 0.025 0.000 1.046 233 L CA -0.659 54.182 54.840 0.002 0.000 0.805 233 L CB 1.716 43.728 42.059 -0.079 0.000 1.193 233 L HN 0.367 nan 8.230 nan 0.000 0.426 234 V N 1.650 121.598 119.914 0.057 0.000 2.459 234 V HA 0.712 4.833 4.120 0.003 0.000 0.295 234 V C 0.164 176.417 176.094 0.266 0.000 1.029 234 V CA -0.451 61.924 62.300 0.124 0.000 0.874 234 V CB 1.568 33.437 31.823 0.077 0.000 0.985 234 V HN 0.903 nan 8.190 nan 0.000 0.438 235 T N 2.875 117.573 114.554 0.240 0.000 2.894 235 T HA 0.648 5.000 4.350 0.003 0.000 0.309 235 T C -3.188 171.477 174.700 -0.058 0.000 1.208 235 T CA -2.115 60.052 62.100 0.111 0.000 1.016 235 T CB 2.498 71.411 68.868 0.076 0.000 1.192 235 T HN 0.373 nan 8.240 nan 0.000 0.491 236 P HA 0.110 nan 4.420 nan 0.000 0.270 236 P C 1.319 178.443 177.300 -0.293 0.000 1.227 236 P CA -0.142 62.686 63.100 -0.454 0.000 0.788 236 P CB 0.355 31.638 31.700 -0.695 0.000 0.926 237 S N 1.315 116.877 115.700 -0.229 0.000 2.372 237 S HA -0.262 4.210 4.470 0.003 0.000 0.227 237 S C 1.702 176.095 174.600 -0.345 0.000 1.044 237 S CA 1.799 59.883 58.200 -0.193 0.000 1.050 237 S CB -1.293 61.712 63.200 -0.324 0.000 0.901 237 S HN 0.500 nan 8.310 nan 0.000 0.447 238 M N -0.285 118.983 119.600 -0.552 0.000 2.374 238 M HA 0.064 4.546 4.480 0.003 0.000 0.264 238 M C 1.077 177.126 176.300 -0.418 0.000 1.067 238 M CA 1.465 56.427 55.300 -0.563 0.000 1.103 238 M CB -1.533 30.669 32.600 -0.664 0.000 1.402 238 M HN 0.369 nan 8.290 nan 0.000 0.444 239 Y N 0.579 120.801 120.300 -0.131 0.000 2.449 239 Y HA 0.495 5.047 4.550 0.003 0.000 0.254 239 Y C 2.527 178.376 175.900 -0.085 0.000 1.140 239 Y CA -0.117 57.916 58.100 -0.111 0.000 1.272 239 Y CB -1.143 37.237 38.460 -0.133 0.000 1.114 239 Y HN 0.260 nan 8.280 nan 0.000 0.525 240 G N -0.577 108.234 108.800 0.018 0.000 2.403 240 G HA2 -0.182 3.780 3.960 0.003 0.000 0.216 240 G HA3 -0.182 3.780 3.960 0.003 0.000 0.216 240 G C 1.783 176.708 174.900 0.042 0.000 1.154 240 G CA 1.431 46.551 45.100 0.032 0.000 0.784 240 G HN 0.278 nan 8.290 nan 0.000 0.538 241 T N 1.061 115.635 114.554 0.033 0.000 2.708 241 T HA -0.052 4.300 4.350 0.003 0.000 0.266 241 T C 2.401 177.116 174.700 0.027 0.000 1.037 241 T CA 0.979 63.104 62.100 0.042 0.000 1.146 241 T CB -0.172 68.719 68.868 0.038 0.000 0.865 241 T HN 0.227 nan 8.240 nan 0.000 0.435 242 I N 0.556 121.136 120.570 0.018 0.000 2.202 242 I HA -0.127 4.045 4.170 0.003 0.000 0.242 242 I C 2.232 178.322 176.117 -0.045 0.000 1.091 242 I CA 1.130 62.428 61.300 -0.004 0.000 1.368 242 I CB -0.290 37.714 38.000 0.007 0.000 1.058 242 I HN 0.208 nan 8.210 nan 0.000 0.410 243 L N 0.207 121.399 121.223 -0.052 0.000 2.042 243 L HA -0.172 4.170 4.340 0.003 0.000 0.210 243 L C 2.631 179.393 176.870 -0.180 0.000 1.076 243 L CA 1.606 56.372 54.840 -0.123 0.000 0.749 243 L CB -1.221 40.767 42.059 -0.119 0.000 0.893 243 L HN 0.354 nan 8.230 nan 0.000 0.432 244 G N -0.412 108.349 108.800 -0.065 0.000 2.432 244 G HA2 -0.238 3.724 3.960 0.003 0.000 0.219 244 G HA3 -0.238 3.724 3.960 0.003 0.000 0.219 244 G C 1.424 176.278 174.900 -0.075 0.000 1.135 244 G CA 0.533 45.643 45.100 0.017 0.000 0.767 244 G HN 0.322 nan 8.290 nan 0.000 0.550 245 N N 0.360 119.029 118.700 -0.051 0.000 2.300 245 N HA 0.037 4.779 4.740 0.003 0.000 0.179 245 N C 2.228 177.670 175.510 -0.114 0.000 1.016 245 N CA 0.386 53.411 53.050 -0.042 0.000 0.876 245 N CB 0.024 38.507 38.487 -0.006 0.000 0.979 245 N HN 0.324 nan 8.380 nan 0.000 0.432 246 I N 0.870 121.341 120.570 -0.166 0.000 2.179 246 I HA -0.173 3.999 4.170 0.003 0.000 0.242 246 I C 2.496 178.440 176.117 -0.288 0.000 1.088 246 I CA 1.199 62.390 61.300 -0.181 0.000 1.357 246 I CB -0.634 37.264 38.000 -0.171 0.000 1.051 246 I HN 0.112 nan 8.210 nan 0.000 0.409 247 G N 0.577 109.035 108.800 -0.570 0.000 2.476 247 G HA2 -0.308 3.654 3.960 0.003 0.000 0.218 247 G HA3 -0.308 3.654 3.960 0.003 0.000 0.218 247 G C 1.833 176.415 174.900 -0.531 0.000 1.164 247 G CA 1.018 45.479 45.100 -1.065 0.000 0.768 247 G HN 0.510 nan 8.290 nan 0.000 0.560 248 A N 1.147 123.848 122.820 -0.199 0.000 1.873 248 A HA 0.298 4.620 4.320 0.003 0.000 0.215 248 A C 2.875 180.477 177.584 0.029 0.000 1.186 248 A CA 2.344 54.458 52.037 0.129 0.000 0.616 248 A CB -0.964 18.133 19.000 0.162 0.000 0.823 248 A HN 0.900 nan 8.150 nan 0.000 0.442 249 A N -0.475 122.328 122.820 -0.029 0.000 1.892 249 A HA -0.122 4.200 4.320 0.003 0.000 0.218 249 A C 1.983 179.552 177.584 -0.024 0.000 1.188 249 A CA 1.887 53.909 52.037 -0.026 0.000 0.631 249 A CB -0.675 18.302 19.000 -0.038 0.000 0.822 249 A HN 0.407 nan 8.150 nan 0.000 0.447 250 L N -0.331 120.860 121.223 -0.054 0.000 2.129 250 L HA -0.185 4.157 4.340 0.003 0.000 0.212 250 L C 2.199 179.071 176.870 0.004 0.000 1.087 250 L CA 2.126 56.941 54.840 -0.042 0.000 0.757 250 L CB -0.766 41.242 42.059 -0.086 0.000 0.896 250 L HN 0.727 nan 8.230 nan 0.000 0.434 251 I N -5.098 115.496 120.570 0.040 0.000 3.956 251 I HA 0.496 4.668 4.170 0.003 0.000 0.333 251 I C 1.199 177.350 176.117 0.056 0.000 1.302 251 I CA 0.542 61.885 61.300 0.072 0.000 1.122 251 I CB 0.146 38.226 38.000 0.133 0.000 1.013 251 I HN 0.172 nan 8.210 nan 0.000 0.405 252 G N 0.480 109.301 108.800 0.035 0.000 2.154 252 G HA2 0.209 4.171 3.960 0.003 0.000 0.186 252 G HA3 0.209 4.171 3.960 0.003 0.000 0.186 252 G C 0.467 175.369 174.900 0.004 0.000 1.000 252 G CA -0.301 44.810 45.100 0.017 0.000 0.664 252 G HN 1.473 nan 8.290 nan 0.000 0.513 253 G N -1.288 107.520 108.800 0.013 0.000 2.497 253 G HA2 0.376 4.338 3.960 0.003 0.000 0.686 253 G HA3 0.376 4.338 3.960 0.003 0.000 0.686 253 G C -1.307 173.581 174.900 -0.019 0.000 1.288 253 G CA 0.160 45.255 45.100 -0.008 0.000 0.899 253 G HN 0.451 nan 8.290 nan 0.000 0.608 254 P HA 0.012 nan 4.420 nan 0.000 0.219 254 P C 1.967 179.097 177.300 -0.283 0.000 1.146 254 P CA 1.826 64.855 63.100 -0.118 0.000 0.808 254 P CB -0.048 31.566 31.700 -0.143 0.000 0.779 255 G N -0.681 107.934 108.800 -0.309 0.000 2.586 255 G HA2 -0.146 3.816 3.960 0.003 0.000 0.215 255 G HA3 -0.146 3.816 3.960 0.003 0.000 0.215 255 G C 1.077 175.911 174.900 -0.111 0.000 1.128 255 G CA 0.385 45.306 45.100 -0.299 0.000 0.774 255 G HN 0.290 nan 8.290 nan 0.000 0.543 256 L N 0.238 121.426 121.223 -0.059 0.000 2.766 256 L HA 0.279 4.621 4.340 0.003 0.000 0.242 256 L C -0.214 176.664 176.870 0.013 0.000 1.136 256 L CA -0.209 54.634 54.840 0.006 0.000 0.933 256 L CB 1.154 43.234 42.059 0.035 0.000 1.241 256 L HN -0.127 nan 8.230 nan 0.000 0.522 257 V N 1.261 121.162 119.914 -0.023 0.000 2.318 257 V HA 0.504 4.625 4.120 0.003 0.000 0.271 257 V C 0.721 176.754 176.094 -0.100 0.000 1.030 257 V CA -0.685 61.555 62.300 -0.099 0.000 0.844 257 V CB 0.983 32.738 31.823 -0.113 0.000 1.015 257 V HN 0.224 nan 8.190 nan 0.000 0.460 258 A N 4.070 126.832 122.820 -0.096 0.000 2.366 258 A HA 0.812 5.134 4.320 0.003 0.000 0.249 258 A C 0.627 178.159 177.584 -0.086 0.000 1.084 258 A CA 0.439 52.450 52.037 -0.043 0.000 0.794 258 A CB 0.596 19.600 19.000 0.007 0.000 1.034 258 A HN 1.137 nan 8.150 nan 0.000 0.491 259 G N -1.445 107.347 108.800 -0.014 0.000 2.704 259 G HA2 0.789 4.751 3.960 0.003 0.000 0.293 259 G HA3 0.789 4.751 3.960 0.003 0.000 0.293 259 G C -0.967 173.923 174.900 -0.016 0.000 1.421 259 G CA 0.153 45.226 45.100 -0.045 0.000 0.870 259 G HN 1.852 nan 8.290 nan 0.000 0.492 260 A N 0.800 123.544 122.820 -0.126 0.000 2.594 260 A HA 0.833 5.155 4.320 0.003 0.000 0.295 260 A C -1.376 175.885 177.584 -0.537 0.000 1.071 260 A CA -0.885 50.892 52.037 -0.433 0.000 0.685 260 A CB 1.777 20.550 19.000 -0.378 0.000 1.285 260 A HN 0.560 nan 8.150 nan 0.000 0.405 261 N N 0.629 118.797 118.700 -0.886 0.000 2.410 261 N HA 0.627 5.369 4.740 0.003 0.000 0.287 261 N C -1.910 173.084 175.510 -0.859 0.000 1.044 261 N CA 0.085 52.738 53.050 -0.662 0.000 0.881 261 N CB 1.585 39.794 38.487 -0.463 0.000 1.405 261 N HN 0.474 nan 8.380 nan 0.000 0.490 262 F N 0.118 119.782 119.950 -0.477 0.000 2.532 262 F HA 0.674 5.203 4.527 0.003 0.000 0.321 262 F C 1.114 176.578 175.800 -0.560 0.000 1.089 262 F CA -0.564 57.180 58.000 -0.426 0.000 0.926 262 F CB 2.133 40.972 39.000 -0.268 0.000 1.168 262 F HN 0.366 nan 8.300 nan 0.000 0.459 263 G N 1.105 109.843 108.800 -0.103 0.000 3.108 263 G HA2 0.346 4.308 3.960 0.003 0.000 0.268 263 G HA3 0.346 4.308 3.960 0.003 0.000 0.268 263 G C 0.261 175.248 174.900 0.146 0.000 1.361 263 G CA -0.760 44.312 45.100 -0.047 0.000 1.047 263 G HN 0.632 nan 8.290 nan 0.000 0.540 264 R N -0.963 119.701 120.500 0.274 0.000 2.081 264 R HA -0.050 4.292 4.340 0.003 0.000 0.235 264 R C 0.874 177.210 176.300 0.061 0.000 1.131 264 R CA 1.944 58.171 56.100 0.211 0.000 0.960 264 R CB -0.002 30.410 30.300 0.188 0.000 0.856 264 R HN 0.473 nan 8.270 nan 0.000 0.436 265 D N -1.740 118.586 120.400 -0.122 0.000 2.417 265 D HA 0.074 4.716 4.640 0.003 0.000 0.207 265 D C -0.590 175.374 176.300 -0.561 0.000 1.075 265 D CA 0.415 54.161 54.000 -0.424 0.000 0.851 265 D CB 0.576 40.907 40.800 -0.781 0.000 0.976 265 D HN 0.137 nan 8.370 nan 0.000 0.505 266 Y N 0.048 120.400 120.300 0.087 0.000 2.512 266 Y HA 0.624 5.176 4.550 0.003 0.000 0.348 266 Y C -0.242 175.625 175.900 -0.056 0.000 0.990 266 Y CA -1.358 56.758 58.100 0.027 0.000 1.033 266 Y CB 2.181 40.629 38.460 -0.019 0.000 1.259 266 Y HN -0.242 nan 8.280 nan 0.000 0.461 267 A N 1.599 124.437 122.820 0.030 0.000 2.398 267 A HA 0.832 5.154 4.320 0.003 0.000 0.301 267 A C -1.902 175.444 177.584 -0.396 0.000 1.041 267 A CA -0.700 51.102 52.037 -0.391 0.000 0.711 267 A CB 1.336 20.016 19.000 -0.533 0.000 1.240 267 A HN 0.491 nan 8.150 nan 0.000 0.420 268 V N 2.724 122.238 119.914 -0.666 0.000 2.525 268 V HA 0.485 4.607 4.120 0.003 0.000 0.299 268 V C -1.228 174.516 176.094 -0.583 0.000 1.034 268 V CA -0.261 61.794 62.300 -0.408 0.000 0.863 268 V CB 1.177 32.844 31.823 -0.259 0.000 0.999 268 V HN 0.752 nan 8.190 nan 0.000 0.423 269 F N 3.562 123.396 119.950 -0.193 0.000 2.422 269 F HA 0.763 5.292 4.527 0.003 0.000 0.333 269 F C 0.388 176.113 175.800 -0.124 0.000 1.095 269 F CA -0.277 57.621 58.000 -0.169 0.000 1.038 269 F CB 1.720 40.653 39.000 -0.111 0.000 1.156 269 F HN 0.668 nan 8.300 nan 0.000 0.483 270 E N 2.310 122.533 120.200 0.038 0.000 2.389 270 E HA 0.367 4.719 4.350 0.003 0.000 0.281 270 E C -3.297 173.295 176.600 -0.013 0.000 1.072 270 E CA -2.383 54.006 56.400 -0.017 0.000 0.845 270 E CB 1.752 31.412 29.700 -0.066 0.000 1.239 270 E HN 0.087 nan 8.360 nan 0.000 0.434 271 P HA 0.044 nan 4.420 nan 0.000 0.262 271 P C 0.694 177.998 177.300 0.007 0.000 1.182 271 P CA 0.675 63.800 63.100 0.043 0.000 0.761 271 P CB 0.703 32.502 31.700 0.165 0.000 0.795 272 G N 1.662 110.440 108.800 -0.037 0.000 2.650 272 G HA2 -0.120 3.842 3.960 0.003 0.000 0.214 272 G HA3 -0.120 3.842 3.960 0.003 0.000 0.214 272 G C 1.167 176.061 174.900 -0.010 0.000 1.136 272 G CA 0.313 45.365 45.100 -0.080 0.000 0.789 272 G HN 0.463 nan 8.290 nan 0.000 0.536 273 S N -0.698 115.025 115.700 0.038 0.000 2.559 273 S HA 0.234 4.706 4.470 0.003 0.000 0.226 273 S C 1.162 175.810 174.600 0.079 0.000 1.000 273 S CA -0.423 57.828 58.200 0.086 0.000 0.948 273 S CB 0.330 63.594 63.200 0.106 0.000 0.870 273 S HN 0.295 nan 8.310 nan 0.000 0.497 274 R N 1.106 121.652 120.500 0.077 0.000 3.863 274 R HA -0.173 4.169 4.340 0.003 0.000 0.313 274 R C -0.228 176.138 176.300 0.110 0.000 1.202 274 R CA 0.787 56.917 56.100 0.049 0.000 0.852 274 R CB -3.097 27.210 30.300 0.012 0.000 1.292 274 R HN 0.611 nan 8.270 nan 0.000 0.519 275 H N -2.320 116.746 119.070 -0.006 0.000 2.741 275 H HA -0.232 4.326 4.556 0.003 0.000 0.305 275 H C 1.470 176.853 175.328 0.093 0.000 1.169 275 H CA 0.578 56.662 56.048 0.060 0.000 1.144 275 H CB -1.427 28.422 29.762 0.145 0.000 1.397 275 H HN 0.309 nan 8.280 nan 0.000 0.409 276 V N -2.011 117.980 119.914 0.129 0.000 2.220 276 V HA -0.279 3.843 4.120 0.003 0.000 0.250 276 V C 2.409 178.570 176.094 0.113 0.000 1.053 276 V CA 2.341 64.705 62.300 0.106 0.000 1.019 276 V CB -1.181 30.685 31.823 0.072 0.000 0.646 276 V HN 0.479 nan 8.190 nan 0.000 0.455 277 G N -0.296 108.549 108.800 0.076 0.000 2.396 277 G HA2 0.020 3.982 3.960 0.003 0.000 0.214 277 G HA3 0.020 3.982 3.960 0.003 0.000 0.214 277 G C 0.921 175.858 174.900 0.061 0.000 1.166 277 G CA 0.077 45.212 45.100 0.057 0.000 0.793 277 G HN 0.488 nan 8.290 nan 0.000 0.533 278 L N 2.061 123.318 121.223 0.057 0.000 3.522 278 L HA -0.112 4.230 4.340 0.003 0.000 0.315 278 L C 0.304 177.213 176.870 0.065 0.000 0.983 278 L CA 0.275 55.148 54.840 0.055 0.000 1.105 278 L CB -0.056 42.053 42.059 0.083 0.000 1.663 278 L HN 0.212 nan 8.230 nan 0.000 0.395 279 D N 3.544 123.959 120.400 0.025 0.000 2.722 279 D HA 0.100 4.742 4.640 0.003 0.000 0.239 279 D C 0.507 176.794 176.300 -0.021 0.000 1.249 279 D CA -0.501 53.502 54.000 0.005 0.000 0.830 279 D CB 0.128 40.935 40.800 0.011 0.000 1.025 279 D HN 0.477 nan 8.370 nan 0.000 0.486 280 I N -0.550 120.003 120.570 -0.028 0.000 2.668 280 I HA 0.129 4.301 4.170 0.003 0.000 0.309 280 I C 0.341 176.421 176.117 -0.061 0.000 1.195 280 I CA -0.293 60.984 61.300 -0.037 0.000 1.919 280 I CB -0.322 37.661 38.000 -0.028 0.000 1.551 280 I HN -0.437 nan 8.210 nan 0.000 0.908 281 K N 4.632 125.000 120.400 -0.053 0.000 2.267 281 K HA 0.800 5.122 4.320 0.003 0.000 0.282 281 K C 0.086 176.658 176.600 -0.046 0.000 1.078 281 K CA -0.194 56.056 56.287 -0.060 0.000 0.903 281 K CB 1.133 33.604 32.500 -0.049 0.000 1.111 281 K HN 0.872 nan 8.250 nan 0.000 0.475 282 G N 1.974 110.743 108.800 -0.051 0.000 2.356 282 G HA2 0.128 4.090 3.960 0.003 0.000 0.294 282 G HA3 0.128 4.090 3.960 0.003 0.000 0.294 282 G C -1.610 173.264 174.900 -0.043 0.000 1.423 282 G CA -0.701 44.375 45.100 -0.039 0.000 0.806 282 G HN 0.273 nan 8.290 nan 0.000 0.527 283 Q N 0.866 120.646 119.800 -0.034 0.000 2.261 283 Q HA 0.297 4.639 4.340 0.003 0.000 0.252 283 Q C 0.871 176.855 176.000 -0.027 0.000 0.915 283 Q CA -0.245 55.538 55.803 -0.034 0.000 0.915 283 Q CB 0.986 29.708 28.738 -0.027 0.000 1.204 283 Q HN 0.848 nan 8.270 nan 0.000 0.421 284 N N 0.871 119.553 118.700 -0.029 0.000 2.727 284 N HA -0.223 4.519 4.740 0.003 0.000 0.249 284 N C 0.222 175.725 175.510 -0.011 0.000 1.048 284 N CA 0.534 53.573 53.050 -0.017 0.000 0.714 284 N CB -0.376 38.107 38.487 -0.008 0.000 0.959 284 N HN 0.452 nan 8.380 nan 0.000 0.544 285 V N -3.690 116.212 119.914 -0.021 0.000 3.548 285 V HA 0.566 4.688 4.120 0.003 0.000 0.279 285 V C 0.974 177.052 176.094 -0.027 0.000 1.446 285 V CA 0.613 62.900 62.300 -0.023 0.000 1.023 285 V CB 0.470 32.276 31.823 -0.028 0.000 0.820 285 V HN 0.387 nan 8.190 nan 0.000 0.438 286 A N 1.981 124.789 122.820 -0.020 0.000 2.445 286 A HA 0.403 4.725 4.320 0.003 0.000 0.242 286 A C 0.310 177.900 177.584 0.009 0.000 1.075 286 A CA 0.076 52.114 52.037 0.002 0.000 0.777 286 A CB -0.121 18.887 19.000 0.013 0.000 1.013 286 A HN 0.451 nan 8.150 nan 0.000 0.493 287 N N 1.703 120.411 118.700 0.013 0.000 2.420 287 N HA 0.261 5.003 4.740 0.003 0.000 0.262 287 N C -2.022 173.542 175.510 0.090 0.000 1.144 287 N CA -1.895 51.138 53.050 -0.029 0.000 0.952 287 N CB 1.075 39.504 38.487 -0.098 0.000 1.081 287 N HN 0.252 nan 8.380 nan 0.000 0.480 288 P HA 0.118 nan 4.420 nan 0.000 0.255 288 P C 0.829 178.225 177.300 0.160 0.000 1.248 288 P CA 0.274 63.460 63.100 0.144 0.000 0.807 288 P CB 0.373 32.172 31.700 0.164 0.000 1.150 289 T N 0.315 114.972 114.554 0.173 0.000 2.652 289 T HA -0.180 4.172 4.350 0.003 0.000 0.267 289 T C 1.952 176.708 174.700 0.093 0.000 1.039 289 T CA 1.993 64.188 62.100 0.158 0.000 1.153 289 T CB -0.853 68.087 68.868 0.120 0.000 0.863 289 T HN 0.091 nan 8.240 nan 0.000 0.428 290 A N 1.271 124.146 122.820 0.092 0.000 1.917 290 A HA -0.157 4.165 4.320 0.003 0.000 0.219 290 A C 2.264 179.895 177.584 0.078 0.000 1.182 290 A CA 2.142 54.230 52.037 0.086 0.000 0.633 290 A CB -0.724 18.346 19.000 0.116 0.000 0.819 290 A HN 0.411 nan 8.150 nan 0.000 0.448 291 M N -0.027 119.621 119.600 0.080 0.000 2.117 291 M HA -0.034 4.448 4.480 0.003 0.000 0.262 291 M C 1.824 178.118 176.300 -0.011 0.000 1.065 291 M CA 1.523 56.826 55.300 0.005 0.000 1.114 291 M CB -0.625 31.945 32.600 -0.049 0.000 1.361 291 M HN 0.429 nan 8.290 nan 0.000 0.408 292 I N -0.908 119.670 120.570 0.013 0.000 2.202 292 I HA -0.309 3.863 4.170 0.003 0.000 0.242 292 I C 2.138 178.275 176.117 0.034 0.000 1.091 292 I CA 1.113 62.422 61.300 0.015 0.000 1.368 292 I CB -0.601 37.419 38.000 0.032 0.000 1.058 292 I HN 0.260 nan 8.210 nan 0.000 0.410 293 L N 0.027 121.268 121.223 0.031 0.000 2.079 293 L HA -0.201 4.141 4.340 0.003 0.000 0.210 293 L C 2.667 179.566 176.870 0.048 0.000 1.081 293 L CA 1.224 56.084 54.840 0.033 0.000 0.752 293 L CB -0.601 41.476 42.059 0.031 0.000 0.896 293 L HN 0.215 nan 8.230 nan 0.000 0.433 294 S N -0.963 114.767 115.700 0.050 0.000 2.383 294 S HA -0.178 4.294 4.470 0.003 0.000 0.227 294 S C 2.199 176.811 174.600 0.021 0.000 1.026 294 S CA 1.413 59.663 58.200 0.084 0.000 0.981 294 S CB -0.110 63.146 63.200 0.093 0.000 0.818 294 S HN 0.345 nan 8.310 nan 0.000 0.472 295 S N 1.116 116.818 115.700 0.004 0.000 2.400 295 S HA -0.159 4.313 4.470 0.003 0.000 0.232 295 S C 2.225 176.856 174.600 0.051 0.000 1.025 295 S CA 1.975 60.182 58.200 0.012 0.000 0.993 295 S CB -0.556 62.658 63.200 0.024 0.000 0.808 295 S HN 0.837 nan 8.310 nan 0.000 0.478 296 T N -0.097 114.488 114.554 0.052 0.000 2.937 296 T HA 0.139 4.490 4.350 0.003 0.000 0.260 296 T C 1.864 176.558 174.700 -0.011 0.000 1.051 296 T CA 0.721 62.850 62.100 0.049 0.000 1.141 296 T CB -0.593 68.317 68.868 0.069 0.000 0.879 296 T HN 0.357 nan 8.240 nan 0.000 0.459 297 L N 0.292 121.507 121.223 -0.013 0.000 2.021 297 L HA -0.135 4.207 4.340 0.003 0.000 0.215 297 L C 2.998 179.669 176.870 -0.331 0.000 1.074 297 L CA 2.256 57.105 54.840 0.015 0.000 0.760 297 L CB -0.665 41.535 42.059 0.235 0.000 0.889 297 L HN 0.349 nan 8.230 nan 0.000 0.433 298 M N -0.309 118.728 119.600 -0.939 0.000 2.117 298 M HA -0.226 4.256 4.480 0.003 0.000 0.262 298 M C 2.297 178.365 176.300 -0.387 0.000 1.065 298 M CA 1.754 56.303 55.300 -1.250 0.000 1.114 298 M CB -0.008 31.966 32.600 -1.043 0.000 1.361 298 M HN 0.206 nan 8.290 nan 0.000 0.408 299 L N 0.319 121.427 121.223 -0.192 0.000 2.017 299 L HA -0.288 4.053 4.340 0.003 0.000 0.208 299 L C 2.223 179.060 176.870 -0.055 0.000 1.073 299 L CA 1.252 56.026 54.840 -0.110 0.000 0.745 299 L CB -1.155 40.872 42.059 -0.053 0.000 0.894 299 L HN 0.358 nan 8.230 nan 0.000 0.432 300 N N -0.671 118.036 118.700 0.011 0.000 2.037 300 N HA -0.282 4.460 4.740 0.003 0.000 0.196 300 N C 1.842 177.417 175.510 0.107 0.000 1.034 300 N CA 1.531 54.631 53.050 0.083 0.000 0.861 300 N CB -0.676 37.906 38.487 0.158 0.000 1.039 300 N HN 0.400 nan 8.380 nan 0.000 0.427 301 H N 0.492 119.605 119.070 0.071 0.000 2.387 301 H HA -0.002 4.556 4.556 0.003 0.000 0.299 301 H C 1.816 177.166 175.328 0.038 0.000 1.099 301 H CA 0.968 57.106 56.048 0.149 0.000 1.315 301 H CB -0.040 29.928 29.762 0.342 0.000 1.380 301 H HN 0.160 nan 8.280 nan 0.000 0.513 302 L N -0.521 120.664 121.223 -0.063 0.000 2.552 302 L HA -0.011 4.331 4.340 0.003 0.000 0.227 302 L C 1.855 178.627 176.870 -0.163 0.000 1.146 302 L CA 0.729 55.397 54.840 -0.286 0.000 0.858 302 L CB 0.096 41.752 42.059 -0.672 0.000 0.969 302 L HN 0.570 nan 8.230 nan 0.000 0.451 303 G N -0.806 107.955 108.800 -0.065 0.000 2.199 303 G HA2 -0.287 3.675 3.960 0.003 0.000 0.254 303 G HA3 -0.287 3.675 3.960 0.003 0.000 0.254 303 G C 0.739 175.665 174.900 0.043 0.000 0.982 303 G CA 0.428 45.533 45.100 0.008 0.000 0.632 303 G HN 0.232 nan 8.290 nan 0.000 0.529 304 L N 0.127 121.363 121.223 0.022 0.000 1.861 304 L HA 0.050 4.392 4.340 0.003 0.000 0.236 304 L C 2.232 179.152 176.870 0.084 0.000 1.072 304 L CA 2.332 57.231 54.840 0.098 0.000 1.324 304 L CB -0.597 41.497 42.059 0.057 0.000 1.126 304 L HN 0.884 nan 8.230 nan 0.000 0.635 305 N N -1.804 116.946 118.700 0.083 0.000 2.967 305 N HA -0.264 4.478 4.740 0.003 0.000 0.218 305 N C 0.676 176.204 175.510 0.031 0.000 0.870 305 N CA 1.593 54.676 53.050 0.056 0.000 1.030 305 N CB -1.363 37.152 38.487 0.047 0.000 1.027 305 N HN 0.564 nan 8.380 nan 0.000 0.603 306 E N -0.321 119.877 120.200 -0.004 0.000 2.028 306 E HA 0.014 4.366 4.350 0.003 0.000 0.191 306 E C 1.438 177.973 176.600 -0.108 0.000 0.988 306 E CA 1.951 58.294 56.400 -0.096 0.000 0.799 306 E CB -0.573 29.005 29.700 -0.204 0.000 0.755 306 E HN 0.660 nan 8.360 nan 0.000 0.447 307 Y N 0.683 120.940 120.300 -0.071 0.000 2.256 307 Y HA -0.212 4.340 4.550 0.003 0.000 0.288 307 Y C 2.339 178.184 175.900 -0.090 0.000 1.155 307 Y CA 0.963 58.998 58.100 -0.108 0.000 1.203 307 Y CB -0.309 38.039 38.460 -0.186 0.000 0.980 307 Y HN 0.095 nan 8.280 nan 0.000 0.530 308 A N -0.732 122.144 122.820 0.093 0.000 1.970 308 A HA -0.115 4.207 4.320 0.003 0.000 0.216 308 A C 2.205 179.823 177.584 0.057 0.000 1.170 308 A CA 1.807 53.881 52.037 0.062 0.000 0.645 308 A CB -0.932 18.101 19.000 0.055 0.000 0.816 308 A HN 0.378 nan 8.150 nan 0.000 0.447 309 T N -0.157 114.422 114.554 0.043 0.000 2.777 309 T HA -0.104 4.248 4.350 0.003 0.000 0.266 309 T C 2.067 176.790 174.700 0.038 0.000 1.040 309 T CA 1.469 63.595 62.100 0.043 0.000 1.141 309 T CB -0.191 68.691 68.868 0.023 0.000 0.868 309 T HN 0.502 nan 8.240 nan 0.000 0.444 310 R N 0.533 121.043 120.500 0.016 0.000 2.070 310 R HA 0.075 4.417 4.340 0.003 0.000 0.233 310 R C 2.474 178.788 176.300 0.023 0.000 1.137 310 R CA 1.284 57.390 56.100 0.010 0.000 0.945 310 R CB -0.508 29.784 30.300 -0.013 0.000 0.845 310 R HN 0.357 nan 8.270 nan 0.000 0.430 311 I N 0.099 120.690 120.570 0.034 0.000 2.286 311 I HA -0.277 3.895 4.170 0.003 0.000 0.248 311 I C 2.547 178.667 176.117 0.005 0.000 1.115 311 I CA 1.092 62.411 61.300 0.031 0.000 1.392 311 I CB -0.276 37.765 38.000 0.069 0.000 1.065 311 I HN 0.190 nan 8.210 nan 0.000 0.418 312 S N 0.541 116.256 115.700 0.024 0.000 2.383 312 S HA -0.213 4.259 4.470 0.003 0.000 0.227 312 S C 2.111 176.743 174.600 0.055 0.000 1.026 312 S CA 1.452 59.657 58.200 0.007 0.000 0.981 312 S CB -0.085 63.177 63.200 0.103 0.000 0.818 312 S HN 0.321 nan 8.310 nan 0.000 0.472 313 K N 0.568 121.028 120.400 0.100 0.000 2.025 313 K HA 0.004 4.326 4.320 0.003 0.000 0.207 313 K C 2.248 178.891 176.600 0.071 0.000 1.049 313 K CA 1.072 57.434 56.287 0.125 0.000 0.933 313 K CB -0.520 32.026 32.500 0.077 0.000 0.714 313 K HN 0.357 nan 8.250 nan 0.000 0.438 314 A N 0.989 123.818 122.820 0.015 0.000 1.884 314 A HA -0.201 4.121 4.320 0.003 0.000 0.219 314 A C 2.258 179.809 177.584 -0.055 0.000 1.197 314 A CA 2.304 54.327 52.037 -0.024 0.000 0.637 314 A CB -1.140 17.832 19.000 -0.046 0.000 0.827 314 A HN 0.360 nan 8.150 nan 0.000 0.450 315 V N -2.261 117.591 119.914 -0.103 0.000 2.548 315 V HA -0.155 3.967 4.120 0.003 0.000 0.249 315 V C 2.132 178.204 176.094 -0.038 0.000 1.055 315 V CA 2.304 64.528 62.300 -0.126 0.000 1.065 315 V CB -1.119 30.617 31.823 -0.144 0.000 0.681 315 V HN 0.649 nan 8.190 nan 0.000 0.462 316 H N 0.424 119.535 119.070 0.068 0.000 2.395 316 H HA -0.018 4.540 4.556 0.003 0.000 0.299 316 H C 2.294 177.666 175.328 0.074 0.000 1.070 316 H CA 2.064 58.158 56.048 0.077 0.000 1.356 316 H CB 0.022 29.820 29.762 0.060 0.000 1.401 316 H HN 0.659 nan 8.280 nan 0.000 0.524 317 E N 0.226 120.526 120.200 0.167 0.000 2.047 317 E HA -0.118 4.234 4.350 0.003 0.000 0.191 317 E C 1.885 178.547 176.600 0.103 0.000 0.987 317 E CA 1.433 57.899 56.400 0.110 0.000 0.799 317 E CB 0.257 29.998 29.700 0.070 0.000 0.752 317 E HN 0.259 nan 8.360 nan 0.000 0.449 318 T N 1.352 115.955 114.554 0.082 0.000 2.720 318 T HA -0.196 4.156 4.350 0.003 0.000 0.268 318 T C 1.922 176.758 174.700 0.226 0.000 1.037 318 T CA 1.599 63.764 62.100 0.108 0.000 1.144 318 T CB -0.300 68.557 68.868 -0.019 0.000 0.864 318 T HN 0.382 nan 8.240 nan 0.000 0.444 319 I N 0.460 121.181 120.570 0.253 0.000 2.876 319 I HA 0.319 4.491 4.170 0.003 0.000 0.264 319 I C 2.385 178.597 176.117 0.158 0.000 1.204 319 I CA 0.783 62.228 61.300 0.243 0.000 1.485 319 I CB -0.581 37.559 38.000 0.232 0.000 1.103 319 I HN 0.076 nan 8.210 nan 0.000 0.446 320 A N 0.863 123.771 122.820 0.146 0.000 1.902 320 A HA -0.112 4.210 4.320 0.003 0.000 0.217 320 A C 1.273 178.911 177.584 0.090 0.000 1.181 320 A CA 1.189 53.291 52.037 0.108 0.000 0.623 320 A CB -0.967 18.093 19.000 0.100 0.000 0.818 320 A HN 0.676 nan 8.150 nan 0.000 0.443 321 E N 0.047 120.307 120.200 0.099 0.000 2.129 321 E HA 0.384 4.736 4.350 0.003 0.000 0.283 321 E C 0.900 177.559 176.600 0.098 0.000 1.080 321 E CA 0.014 56.467 56.400 0.089 0.000 0.867 321 E CB 0.755 30.512 29.700 0.094 0.000 1.056 321 E HN 0.336 nan 8.360 nan 0.000 0.404 322 G N 3.960 112.801 108.800 0.068 0.000 2.601 322 G HA2 -0.203 3.759 3.960 0.003 0.000 0.214 322 G HA3 -0.203 3.759 3.960 0.003 0.000 0.214 322 G C 0.301 175.229 174.900 0.047 0.000 1.132 322 G CA 0.306 45.438 45.100 0.054 0.000 0.761 322 G HN 0.172 nan 8.290 nan 0.000 0.550 323 K N 0.061 120.501 120.400 0.066 0.000 2.172 323 K HA 0.386 4.708 4.320 0.003 0.000 0.276 323 K C 0.381 177.054 176.600 0.122 0.000 1.013 323 K CA -0.988 55.301 56.287 0.004 0.000 0.913 323 K CB 0.841 33.340 32.500 -0.001 0.000 1.055 323 K HN 0.404 nan 8.250 nan 0.000 0.461 324 H N -1.733 117.392 119.070 0.091 0.000 3.641 324 H HA -0.158 4.400 4.556 0.003 0.000 0.193 324 H C -0.171 175.288 175.328 0.218 0.000 1.013 324 H CA 1.353 57.488 56.048 0.144 0.000 1.212 324 H CB -1.452 28.403 29.762 0.154 0.000 1.089 324 H HN 0.595 nan 8.280 nan 0.000 0.339 325 T N 0.630 115.304 114.554 0.201 0.000 2.932 325 T HA 0.150 4.502 4.350 0.003 0.000 0.312 325 T C 0.928 175.565 174.700 -0.106 0.000 1.071 325 T CA 0.860 62.969 62.100 0.015 0.000 1.128 325 T CB 1.063 69.934 68.868 0.005 0.000 0.984 325 T HN 0.300 nan 8.240 nan 0.000 0.549 326 T N 1.087 115.448 114.554 -0.320 0.000 2.788 326 T HA 0.168 4.520 4.350 0.003 0.000 0.287 326 T C 1.725 176.343 174.700 -0.137 0.000 1.007 326 T CA -0.575 61.389 62.100 -0.226 0.000 1.005 326 T CB 0.397 69.065 68.868 -0.333 0.000 1.012 326 T HN 0.698 nan 8.240 nan 0.000 0.530 327 R N 1.249 121.695 120.500 -0.090 0.000 2.237 327 R HA -0.034 4.308 4.340 0.003 0.000 0.219 327 R C 1.170 177.433 176.300 -0.061 0.000 1.080 327 R CA 1.813 57.876 56.100 -0.062 0.000 0.995 327 R CB -0.337 29.937 30.300 -0.043 0.000 0.875 327 R HN 0.729 nan 8.270 nan 0.000 0.462 328 D N 1.924 122.279 120.400 -0.076 0.000 2.323 328 D HA -0.091 4.551 4.640 0.003 0.000 0.209 328 D C 1.623 177.887 176.300 -0.061 0.000 0.973 328 D CA 0.576 54.537 54.000 -0.064 0.000 0.874 328 D CB -0.045 40.714 40.800 -0.068 0.000 0.930 328 D HN 0.635 nan 8.370 nan 0.000 0.521 329 I N -3.685 116.839 120.570 -0.076 0.000 3.856 329 I HA 0.556 4.728 4.170 0.003 0.000 0.333 329 I C 1.062 177.155 176.117 -0.041 0.000 1.525 329 I CA -0.266 61.001 61.300 -0.055 0.000 1.173 329 I CB 0.533 38.494 38.000 -0.064 0.000 1.175 329 I HN 0.013 nan 8.210 nan 0.000 0.424 330 G N 0.758 109.534 108.800 -0.039 0.000 2.175 330 G HA2 -0.217 3.745 3.960 0.003 0.000 0.244 330 G HA3 -0.217 3.745 3.960 0.003 0.000 0.244 330 G C 0.551 175.435 174.900 -0.028 0.000 0.982 330 G CA -0.197 44.887 45.100 -0.027 0.000 0.641 330 G HN 0.808 nan 8.290 nan 0.000 0.527 331 G N -0.552 108.224 108.800 -0.040 0.000 2.509 331 G HA2 0.639 4.601 3.960 0.003 0.000 0.269 331 G HA3 0.639 4.601 3.960 0.003 0.000 0.269 331 G C 0.936 175.815 174.900 -0.035 0.000 1.416 331 G CA 0.942 46.021 45.100 -0.035 0.000 1.052 331 G HN 1.413 nan 8.290 nan 0.000 0.542 332 S N -1.910 113.773 115.700 -0.029 0.000 2.904 332 S HA 0.267 4.739 4.470 0.003 0.000 0.260 332 S C 0.401 174.995 174.600 -0.010 0.000 1.000 332 S CA -0.156 58.030 58.200 -0.023 0.000 1.274 332 S CB 0.165 63.351 63.200 -0.023 0.000 1.196 332 S HN 0.460 nan 8.310 nan 0.000 0.678 333 S N 3.026 118.728 115.700 0.003 0.000 2.617 333 S HA 0.641 5.113 4.470 0.003 0.000 0.269 333 S C 0.553 175.177 174.600 0.040 0.000 1.292 333 S CA -0.353 57.873 58.200 0.044 0.000 1.010 333 S CB 1.166 64.435 63.200 0.114 0.000 0.944 333 S HN 0.683 nan 8.310 nan 0.000 0.536 334 S N 0.119 115.856 115.700 0.061 0.000 2.645 334 S HA 0.219 4.691 4.470 0.003 0.000 0.266 334 S C 1.514 176.165 174.600 0.084 0.000 1.258 334 S CA 0.016 58.245 58.200 0.048 0.000 0.990 334 S CB 0.662 63.887 63.200 0.042 0.000 0.967 334 S HN 0.853 nan 8.310 nan 0.000 0.556 335 T N -0.760 113.833 114.554 0.066 0.000 2.821 335 T HA -0.118 4.234 4.350 0.003 0.000 0.267 335 T C 1.739 176.520 174.700 0.135 0.000 1.046 335 T CA 2.008 64.173 62.100 0.109 0.000 1.139 335 T CB -1.397 67.508 68.868 0.061 0.000 0.871 335 T HN 0.638 nan 8.240 nan 0.000 0.454 336 T N 1.651 116.252 114.554 0.078 0.000 2.720 336 T HA -0.110 4.242 4.350 0.003 0.000 0.268 336 T C 1.666 176.411 174.700 0.076 0.000 1.037 336 T CA 1.715 63.850 62.100 0.058 0.000 1.144 336 T CB -0.693 68.195 68.868 0.033 0.000 0.864 336 T HN 0.498 nan 8.240 nan 0.000 0.444 337 D N 0.278 120.745 120.400 0.113 0.000 2.117 337 D HA -0.058 4.584 4.640 0.003 0.000 0.197 337 D C 1.706 178.102 176.300 0.161 0.000 0.987 337 D CA 0.770 54.856 54.000 0.144 0.000 0.829 337 D CB -0.455 40.467 40.800 0.203 0.000 0.961 337 D HN 0.332 nan 8.370 nan 0.000 0.460 338 F N 1.820 121.796 119.950 0.043 0.000 2.102 338 F HA -0.198 4.331 4.527 0.003 0.000 0.298 338 F C 2.351 178.147 175.800 -0.006 0.000 1.105 338 F CA 1.432 59.451 58.000 0.032 0.000 1.239 338 F CB -0.724 38.297 39.000 0.035 0.000 0.991 338 F HN -0.130 nan 8.300 nan 0.000 0.474 339 T N 0.937 115.465 114.554 -0.044 0.000 2.665 339 T HA -0.227 4.125 4.350 0.003 0.000 0.268 339 T C 1.737 176.347 174.700 -0.150 0.000 1.035 339 T CA 1.739 63.756 62.100 -0.138 0.000 1.151 339 T CB -0.453 68.397 68.868 -0.031 0.000 0.862 339 T HN 0.245 nan 8.240 nan 0.000 0.438 340 N N 0.778 119.422 118.700 -0.094 0.000 2.166 340 N HA -0.073 4.669 4.740 0.003 0.000 0.186 340 N C 1.920 177.333 175.510 -0.162 0.000 1.019 340 N CA 0.671 53.662 53.050 -0.097 0.000 0.856 340 N CB -0.328 38.125 38.487 -0.057 0.000 0.993 340 N HN 0.310 nan 8.380 nan 0.000 0.426 341 E N 1.097 121.152 120.200 -0.241 0.000 2.077 341 E HA -0.066 4.286 4.350 0.003 0.000 0.193 341 E C 2.097 178.550 176.600 -0.244 0.000 0.989 341 E CA 0.493 56.699 56.400 -0.324 0.000 0.800 341 E CB -0.148 29.303 29.700 -0.414 0.000 0.746 341 E HN 0.384 nan 8.360 nan 0.000 0.452 342 I N 0.482 120.877 120.570 -0.291 0.000 2.163 342 I HA -0.267 3.905 4.170 0.003 0.000 0.240 342 I C 2.431 178.463 176.117 -0.142 0.000 1.081 342 I CA 0.821 61.971 61.300 -0.250 0.000 1.353 342 I CB -0.227 37.567 38.000 -0.344 0.000 1.054 342 I HN 0.058 nan 8.210 nan 0.000 0.407 343 I N 0.860 121.358 120.570 -0.119 0.000 2.335 343 I HA -0.324 3.848 4.170 0.003 0.000 0.251 343 I C 2.248 178.330 176.117 -0.059 0.000 1.129 343 I CA 1.530 62.792 61.300 -0.063 0.000 1.402 343 I CB -0.577 37.395 38.000 -0.046 0.000 1.069 343 I HN 0.362 nan 8.210 nan 0.000 0.424 344 N N 1.445 120.094 118.700 -0.084 0.000 2.106 344 N HA -0.182 4.560 4.740 0.003 0.000 0.188 344 N C 1.694 177.171 175.510 -0.055 0.000 1.029 344 N CA 1.409 54.417 53.050 -0.070 0.000 0.848 344 N CB -0.000 38.428 38.487 -0.097 0.000 1.007 344 N HN 0.212 nan 8.380 nan 0.000 0.423 345 K N -0.372 119.989 120.400 -0.064 0.000 2.362 345 K HA -0.067 4.255 4.320 0.003 0.000 0.200 345 K C 1.264 177.847 176.600 -0.029 0.000 1.046 345 K CA 0.405 56.667 56.287 -0.041 0.000 0.952 345 K CB 0.035 32.510 32.500 -0.041 0.000 0.753 345 K HN 0.180 nan 8.250 nan 0.000 0.466 346 L N 1.486 122.690 121.223 -0.032 0.000 2.068 346 L HA -0.107 4.235 4.340 0.003 0.000 0.204 346 L C 2.535 179.399 176.870 -0.011 0.000 1.076 346 L CA 1.778 56.608 54.840 -0.017 0.000 0.753 346 L CB -1.061 40.992 42.059 -0.011 0.000 0.910 346 L HN 0.191 nan 8.230 nan 0.000 0.439 347 S N -1.690 114.003 115.700 -0.012 0.000 2.382 347 S HA -0.186 4.286 4.470 0.003 0.000 0.228 347 S C 1.809 176.403 174.600 -0.009 0.000 1.027 347 S CA 1.441 59.636 58.200 -0.008 0.000 0.991 347 S CB -1.247 61.949 63.200 -0.008 0.000 0.823 347 S HN 0.572 nan 8.310 nan 0.000 0.469 348 T N -0.820 113.727 114.554 -0.012 0.000 3.284 348 T HA 0.337 4.689 4.350 0.003 0.000 0.252 348 T C 0.265 174.960 174.700 -0.009 0.000 1.144 348 T CA -0.243 61.851 62.100 -0.010 0.000 1.021 348 T CB -0.555 68.308 68.868 -0.009 0.000 0.984 348 T HN 0.533 nan 8.240 nan 0.000 0.545 349 M N 0.000 119.593 119.600 -0.012 0.000 2.572 349 M HA 0.000 4.482 4.480 0.003 0.000 0.227 349 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 349 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 349 M HN 0.000 nan 8.290 nan 0.000 0.411