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 2ddm_1_B DATA FIRST_RESID 2 DATA SEQUENCE SSLLLFNDKS RALQADIVAV QSQVVYGSVG NSIAVPAIKQ NGLNVFAVPT DATA SEQUENCE VLLSNTPHYD TFYGGAIPDE WFSGYLRALQ ERDALRQLRA VTTGYMGTAS DATA SEQUENCE QIKILAEWLT ALRKDHPDLL IMVDPVIGDI XXXXXXKPDL PEAYRQYLLP DATA SEQUENCE LAQGITPNIF ELEILTGKNC RDLDSAIAAA KSLLSDTLKW VVVTSASGXX DATA SEQUENCE ENQEMQVVVV TADSVNVISH SRVKTDLKGT GDLFCAQLIS GLLKGKALTD DATA SEQUENCE AVHRAGLRVL EVMRYTQQHE SDELILPPL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.670 174.600 0.117 0.000 1.055 2 S CA 0.000 58.328 58.200 0.214 0.000 1.107 2 S CB 0.000 63.252 63.200 0.086 0.000 0.593 3 S N 2.697 118.431 115.700 0.056 0.000 2.549 3 S HA 0.309 4.781 4.470 0.003 0.000 0.286 3 S C 0.769 175.318 174.600 -0.084 0.000 1.314 3 S CA -0.557 57.574 58.200 -0.114 0.000 1.062 3 S CB 0.050 63.219 63.200 -0.051 0.000 0.865 3 S HN 0.668 nan 8.310 nan 0.000 0.498 4 L N 1.631 122.779 121.223 -0.125 0.000 2.607 4 L HA 0.258 4.600 4.340 0.003 0.000 0.228 4 L C 0.145 176.939 176.870 -0.128 0.000 1.123 4 L CA -0.023 54.751 54.840 -0.109 0.000 0.890 4 L CB -0.244 41.747 42.059 -0.113 0.000 1.103 4 L HN 0.622 nan 8.230 nan 0.000 0.468 5 L N 1.160 122.315 121.223 -0.112 0.000 2.462 5 L HA 0.011 4.353 4.340 0.003 0.000 0.283 5 L C 1.442 178.259 176.870 -0.088 0.000 1.166 5 L CA 0.007 54.781 54.840 -0.110 0.000 0.964 5 L CB 0.501 42.528 42.059 -0.054 0.000 1.294 5 L HN 0.324 nan 8.230 nan 0.000 0.449 6 L N 2.271 123.383 121.223 -0.185 0.000 2.131 6 L HA -0.155 4.187 4.340 0.003 0.000 0.210 6 L C 1.818 178.748 176.870 0.100 0.000 1.092 6 L CA 1.565 56.339 54.840 -0.110 0.000 0.759 6 L CB -0.050 41.865 42.059 -0.240 0.000 0.903 6 L HN 0.561 nan 8.230 nan 0.000 0.435 7 F N -0.753 119.193 119.950 -0.007 0.000 2.811 7 F HA -0.017 4.512 4.527 0.003 0.000 0.301 7 F C 1.150 176.948 175.800 -0.003 0.000 1.151 7 F CA -0.593 57.404 58.000 -0.005 0.000 1.412 7 F CB -0.237 38.760 39.000 -0.006 0.000 1.113 7 F HN 0.160 nan 8.300 nan 0.000 0.579 8 N N 1.482 120.278 118.700 0.161 0.000 2.458 8 N HA -0.034 4.708 4.740 0.003 0.000 0.258 8 N C -0.630 174.927 175.510 0.079 0.000 1.219 8 N CA -0.246 52.860 53.050 0.094 0.000 0.902 8 N CB 0.513 39.031 38.487 0.052 0.000 1.076 8 N HN 0.083 nan 8.380 nan 0.000 0.455 9 D N 1.181 121.617 120.400 0.060 0.000 2.360 9 D HA 0.015 4.657 4.640 0.003 0.000 0.242 9 D C 0.180 176.505 176.300 0.042 0.000 1.184 9 D CA 0.103 54.130 54.000 0.045 0.000 0.930 9 D CB 0.719 41.539 40.800 0.033 0.000 1.161 9 D HN 0.292 nan 8.370 nan 0.000 0.447 10 K N 0.830 121.251 120.400 0.035 0.000 2.416 10 K HA 0.079 4.401 4.320 0.003 0.000 0.283 10 K C -0.488 176.133 176.600 0.034 0.000 1.037 10 K CA -0.071 56.237 56.287 0.034 0.000 0.995 10 K CB 0.545 33.062 32.500 0.028 0.000 0.938 10 K HN 0.284 nan 8.250 nan 0.000 0.475 11 S N 3.544 119.268 115.700 0.040 0.000 2.525 11 S HA 0.246 4.718 4.470 0.003 0.000 0.278 11 S C 0.551 175.176 174.600 0.041 0.000 1.234 11 S CA -0.622 57.604 58.200 0.043 0.000 1.058 11 S CB 0.848 64.081 63.200 0.055 0.000 0.983 11 S HN 0.740 nan 8.310 nan 0.000 0.495 12 R N 2.280 122.803 120.500 0.038 0.000 2.334 12 R HA 0.295 4.636 4.340 0.003 0.000 0.216 12 R C 0.701 177.027 176.300 0.043 0.000 0.905 12 R CA -0.012 56.109 56.100 0.035 0.000 1.064 12 R CB 0.186 30.501 30.300 0.026 0.000 1.046 12 R HN 0.608 nan 8.270 nan 0.000 0.508 13 A N 1.133 123.987 122.820 0.056 0.000 2.304 13 A HA 0.360 4.682 4.320 0.003 0.000 0.271 13 A C 0.194 177.842 177.584 0.107 0.000 1.091 13 A CA -0.531 51.551 52.037 0.075 0.000 0.812 13 A CB 0.377 19.424 19.000 0.078 0.000 1.056 13 A HN 0.160 nan 8.150 nan 0.000 0.489 14 L N 1.189 122.503 121.223 0.152 0.000 2.461 14 L HA 0.159 4.501 4.340 0.003 0.000 0.272 14 L C 0.266 177.280 176.870 0.241 0.000 1.197 14 L CA -0.166 54.786 54.840 0.187 0.000 0.836 14 L CB 0.165 42.385 42.059 0.269 0.000 1.105 14 L HN 0.639 nan 8.230 nan 0.000 0.477 15 Q N 1.821 121.673 119.800 0.087 0.000 2.348 15 Q HA 0.789 5.130 4.340 0.003 0.000 0.271 15 Q C -0.904 174.968 176.000 -0.214 0.000 1.067 15 Q CA -0.668 55.152 55.803 0.029 0.000 0.839 15 Q CB 2.446 31.199 28.738 0.026 0.000 1.354 15 Q HN 0.711 nan 8.270 nan 0.000 0.447 16 A N 1.062 123.715 122.820 -0.280 0.000 2.449 16 A HA 0.465 4.786 4.320 0.003 0.000 0.302 16 A C -0.128 177.340 177.584 -0.194 0.000 1.048 16 A CA -0.550 51.222 52.037 -0.441 0.000 0.708 16 A CB 1.044 19.420 19.000 -1.041 0.000 1.274 16 A HN 0.690 nan 8.150 nan 0.000 0.410 17 D N 0.613 120.921 120.400 -0.154 0.000 2.194 17 D HA 0.088 4.730 4.640 0.003 0.000 0.204 17 D C 0.246 176.513 176.300 -0.054 0.000 0.964 17 D CA 1.582 55.536 54.000 -0.078 0.000 0.846 17 D CB 0.334 41.097 40.800 -0.062 0.000 0.962 17 D HN 0.540 nan 8.370 nan 0.000 0.490 18 I N 0.306 120.836 120.570 -0.067 0.000 2.828 18 I HA 0.224 4.396 4.170 0.003 0.000 0.302 18 I C -0.892 175.244 176.117 0.032 0.000 1.101 18 I CA -0.897 60.400 61.300 -0.007 0.000 1.031 18 I CB 3.374 41.374 38.000 0.001 0.000 1.231 18 I HN -0.402 nan 8.210 nan 0.000 0.427 19 V N 3.855 123.838 119.914 0.114 0.000 2.409 19 V HA 0.605 4.727 4.120 0.003 0.000 0.290 19 V C -0.105 176.082 176.094 0.154 0.000 1.017 19 V CA -0.512 61.901 62.300 0.187 0.000 0.841 19 V CB 1.512 33.516 31.823 0.302 0.000 1.003 19 V HN 0.795 nan 8.190 nan 0.000 0.426 20 A N 5.146 128.043 122.820 0.128 0.000 2.260 20 A HA 0.790 5.112 4.320 0.003 0.000 0.314 20 A C -0.550 177.113 177.584 0.131 0.000 1.257 20 A CA -0.445 51.666 52.037 0.124 0.000 0.871 20 A CB 1.106 20.167 19.000 0.102 0.000 1.166 20 A HN 0.675 nan 8.150 nan 0.000 0.522 21 V N 4.091 124.097 119.914 0.154 0.000 2.313 21 V HA 0.466 4.588 4.120 0.003 0.000 0.278 21 V C 0.062 176.278 176.094 0.205 0.000 1.017 21 V CA -0.039 62.371 62.300 0.184 0.000 0.823 21 V CB -0.011 31.935 31.823 0.205 0.000 1.010 21 V HN 1.090 nan 8.190 nan 0.000 0.443 22 Q N 1.827 121.752 119.800 0.207 0.000 2.833 22 Q HA 0.492 4.834 4.340 0.003 0.000 0.340 22 Q C -0.412 175.726 176.000 0.230 0.000 0.800 22 Q CA -0.826 55.109 55.803 0.219 0.000 0.821 22 Q CB 2.003 30.858 28.738 0.195 0.000 1.340 22 Q HN 0.720 nan 8.270 nan 0.000 0.515 23 S N -0.106 115.743 115.700 0.248 0.000 2.645 23 S HA 0.411 4.883 4.470 0.003 0.000 0.266 23 S C -0.503 174.189 174.600 0.153 0.000 1.258 23 S CA -0.496 57.836 58.200 0.220 0.000 0.990 23 S CB 1.381 64.692 63.200 0.186 0.000 0.967 23 S HN 0.517 nan 8.310 nan 0.000 0.556 24 Q N -0.058 119.825 119.800 0.138 0.000 2.345 24 Q HA 0.587 4.929 4.340 0.003 0.000 0.275 24 Q C -1.855 174.210 176.000 0.109 0.000 1.063 24 Q CA -0.968 54.903 55.803 0.112 0.000 0.819 24 Q CB 2.121 30.925 28.738 0.110 0.000 1.356 24 Q HN 0.869 nan 8.270 nan 0.000 0.418 25 V N 0.697 120.667 119.914 0.093 0.000 2.588 25 V HA 0.434 4.556 4.120 0.003 0.000 0.304 25 V C 0.637 176.788 176.094 0.096 0.000 1.042 25 V CA -0.781 61.583 62.300 0.107 0.000 0.877 25 V CB 1.234 33.120 31.823 0.104 0.000 0.996 25 V HN 0.718 nan 8.190 nan 0.000 0.425 26 V N 2.465 122.453 119.914 0.123 0.000 2.295 26 V HA -0.137 3.985 4.120 0.003 0.000 0.246 26 V C 0.763 176.934 176.094 0.128 0.000 1.049 26 V CA 2.172 64.541 62.300 0.115 0.000 1.024 26 V CB -0.585 31.314 31.823 0.127 0.000 0.648 26 V HN 0.929 nan 8.190 nan 0.000 0.447 27 Y N 0.028 120.353 120.300 0.042 0.000 2.328 27 Y HA 0.631 5.183 4.550 0.003 0.000 0.336 27 Y C 0.129 176.054 175.900 0.042 0.000 0.960 27 Y CA 0.036 58.148 58.100 0.021 0.000 1.134 27 Y CB 1.084 39.531 38.460 -0.022 0.000 1.166 27 Y HN 0.291 nan 8.280 nan 0.000 0.464 28 G N 2.416 110.794 108.800 -0.703 0.000 2.371 28 G HA2 0.097 4.059 3.960 0.003 0.000 0.663 28 G HA3 0.097 4.059 3.960 0.003 0.000 0.663 28 G C -1.320 173.475 174.900 -0.175 0.000 1.311 28 G CA -0.519 44.326 45.100 -0.426 0.000 0.985 28 G HN 0.757 nan 8.290 nan 0.000 0.566 29 S N 0.290 115.948 115.700 -0.071 0.000 2.128 29 S HA 0.576 5.047 4.470 0.003 0.000 0.157 29 S C 0.086 174.701 174.600 0.025 0.000 1.650 29 S CA 0.141 58.330 58.200 -0.018 0.000 1.269 29 S CB 0.534 63.726 63.200 -0.014 0.000 1.227 29 S HN 1.893 nan 8.310 nan 0.000 0.405 30 V N -1.632 118.306 119.914 0.039 0.000 3.102 30 V HA 1.052 5.173 4.120 0.003 0.000 0.312 30 V C 0.707 176.840 176.094 0.066 0.000 1.135 30 V CA -0.003 62.331 62.300 0.056 0.000 1.022 30 V CB 0.700 32.557 31.823 0.057 0.000 1.056 30 V HN 0.798 nan 8.190 nan 0.000 0.436 31 G N 2.235 111.085 108.800 0.084 0.000 2.582 31 G HA2 -0.329 3.632 3.960 0.003 0.000 0.288 31 G HA3 -0.329 3.632 3.960 0.003 0.000 0.288 31 G C 0.576 175.532 174.900 0.094 0.000 1.247 31 G CA 0.870 46.034 45.100 0.107 0.000 0.972 31 G HN 1.087 nan 8.290 nan 0.000 0.557 32 N N 0.643 119.401 118.700 0.097 0.000 2.364 32 N HA -0.037 4.704 4.740 0.003 0.000 0.183 32 N C 2.443 177.988 175.510 0.058 0.000 1.022 32 N CA 1.382 54.480 53.050 0.080 0.000 0.883 32 N CB -0.319 38.219 38.487 0.085 0.000 0.965 32 N HN 0.429 nan 8.380 nan 0.000 0.438 33 S N 0.370 116.103 115.700 0.055 0.000 2.469 33 S HA -0.052 4.419 4.470 0.003 0.000 0.238 33 S C 1.644 176.259 174.600 0.024 0.000 0.998 33 S CA 0.467 58.688 58.200 0.034 0.000 0.957 33 S CB 0.156 63.372 63.200 0.026 0.000 0.764 33 S HN 0.272 nan 8.310 nan 0.000 0.514 34 I N 0.181 120.772 120.570 0.035 0.000 4.124 34 I HA 0.375 4.546 4.170 0.003 0.000 0.311 34 I C 1.948 178.085 176.117 0.035 0.000 1.259 34 I CA 0.308 61.627 61.300 0.032 0.000 1.315 34 I CB -0.561 37.463 38.000 0.039 0.000 1.223 34 I HN 0.088 nan 8.210 nan 0.000 0.441 35 A N 0.175 123.023 122.820 0.046 0.000 1.873 35 A HA -0.098 4.224 4.320 0.003 0.000 0.215 35 A C 2.268 179.869 177.584 0.029 0.000 1.186 35 A CA 2.110 54.173 52.037 0.044 0.000 0.616 35 A CB -1.151 17.887 19.000 0.063 0.000 0.823 35 A HN 0.230 nan 8.150 nan 0.000 0.442 36 V N 0.703 120.636 119.914 0.031 0.000 2.252 36 V HA -0.204 3.918 4.120 0.003 0.000 0.249 36 V C -0.075 176.022 176.094 0.005 0.000 1.056 36 V CA 2.716 65.027 62.300 0.018 0.000 1.022 36 V CB -1.661 30.176 31.823 0.024 0.000 0.641 36 V HN 0.399 nan 8.190 nan 0.000 0.445 37 P HA -0.122 nan 4.420 nan 0.000 0.217 37 P C 1.663 178.958 177.300 -0.008 0.000 1.150 37 P CA 1.945 65.044 63.100 -0.002 0.000 0.832 37 P CB -0.160 31.541 31.700 0.001 0.000 0.787 38 A N -0.596 122.222 122.820 -0.003 0.000 1.902 38 A HA -0.172 4.150 4.320 0.003 0.000 0.217 38 A C 2.215 179.788 177.584 -0.018 0.000 1.181 38 A CA 1.417 53.448 52.037 -0.010 0.000 0.623 38 A CB -1.619 17.381 19.000 -0.001 0.000 0.818 38 A HN 0.101 nan 8.150 nan 0.000 0.443 39 I N -0.968 119.594 120.570 -0.014 0.000 2.226 39 I HA -0.246 3.926 4.170 0.003 0.000 0.245 39 I C 2.461 178.561 176.117 -0.029 0.000 1.100 39 I CA 1.545 62.832 61.300 -0.022 0.000 1.374 39 I CB -0.226 37.764 38.000 -0.017 0.000 1.057 39 I HN 0.147 nan 8.210 nan 0.000 0.413 40 K N 0.826 121.210 120.400 -0.027 0.000 2.063 40 K HA -0.202 4.119 4.320 0.003 0.000 0.208 40 K C 2.084 178.665 176.600 -0.031 0.000 1.048 40 K CA 1.401 57.670 56.287 -0.031 0.000 0.928 40 K CB -0.334 32.152 32.500 -0.025 0.000 0.713 40 K HN 0.339 nan 8.250 nan 0.000 0.442 41 Q N 0.131 119.913 119.800 -0.030 0.000 2.135 41 Q HA -0.112 4.230 4.340 0.003 0.000 0.204 41 Q C 1.081 177.060 176.000 -0.035 0.000 0.981 41 Q CA 1.120 56.902 55.803 -0.034 0.000 0.856 41 Q CB -0.168 28.547 28.738 -0.038 0.000 0.902 41 Q HN 0.376 nan 8.270 nan 0.000 0.425 42 N N -0.442 118.236 118.700 -0.036 0.000 2.515 42 N HA -0.014 4.728 4.740 0.003 0.000 0.191 42 N C 0.607 176.097 175.510 -0.034 0.000 1.182 42 N CA 0.900 53.929 53.050 -0.036 0.000 0.879 42 N CB 0.707 39.171 38.487 -0.038 0.000 0.984 42 N HN 0.385 nan 8.380 nan 0.000 0.453 43 G N 0.572 109.352 108.800 -0.034 0.000 2.176 43 G HA2 -0.228 3.734 3.960 0.003 0.000 0.252 43 G HA3 -0.228 3.734 3.960 0.003 0.000 0.252 43 G C -0.307 174.570 174.900 -0.038 0.000 1.024 43 G CA -0.045 45.035 45.100 -0.033 0.000 0.755 43 G HN 0.137 nan 8.290 nan 0.000 0.507 44 L N -0.219 120.978 121.223 -0.044 0.000 2.313 44 L HA 0.659 5.001 4.340 0.003 0.000 0.268 44 L C 0.118 176.943 176.870 -0.074 0.000 1.010 44 L CA -1.522 53.285 54.840 -0.054 0.000 0.814 44 L CB 1.437 43.467 42.059 -0.049 0.000 1.304 44 L HN 0.086 nan 8.230 nan 0.000 0.441 45 N N 0.057 118.693 118.700 -0.107 0.000 2.417 45 N HA 0.676 5.418 4.740 0.003 0.000 0.300 45 N C -1.031 174.349 175.510 -0.216 0.000 1.102 45 N CA -0.279 52.672 53.050 -0.166 0.000 0.886 45 N CB 2.725 41.087 38.487 -0.209 0.000 1.203 45 N HN 0.358 nan 8.380 nan 0.000 0.496 46 V N 1.692 121.457 119.914 -0.249 0.000 3.012 46 V HA 0.569 4.691 4.120 0.003 0.000 0.307 46 V C -1.726 174.241 176.094 -0.211 0.000 1.166 46 V CA -0.739 61.431 62.300 -0.216 0.000 0.974 46 V CB 1.629 33.412 31.823 -0.067 0.000 1.040 46 V HN 0.565 nan 8.190 nan 0.000 0.428 47 F N 4.461 124.416 119.950 0.008 0.000 2.427 47 F HA 0.796 5.325 4.527 0.004 0.000 0.346 47 F C 0.629 176.422 175.800 -0.012 0.000 1.120 47 F CA -0.535 57.459 58.000 -0.010 0.000 1.033 47 F CB 2.026 41.021 39.000 -0.009 0.000 1.126 47 F HN 0.717 nan 8.300 nan 0.000 0.462 48 A N 3.888 126.813 122.820 0.175 0.000 2.260 48 A HA 0.678 4.999 4.320 0.003 0.000 0.314 48 A C -0.937 176.664 177.584 0.029 0.000 1.257 48 A CA -0.535 51.556 52.037 0.090 0.000 0.871 48 A CB 0.671 19.712 19.000 0.068 0.000 1.166 48 A HN 0.535 nan 8.150 nan 0.000 0.522 49 V N 6.254 126.193 119.914 0.041 0.000 2.350 49 V HA 0.371 4.493 4.120 0.003 0.000 0.285 49 V C -2.159 174.032 176.094 0.160 0.000 1.014 49 V CA -1.493 60.818 62.300 0.018 0.000 0.831 49 V CB 1.505 33.280 31.823 -0.080 0.000 1.000 49 V HN 0.853 nan 8.190 nan 0.000 0.433 50 P HA 0.214 nan 4.420 nan 0.000 0.279 50 P C 0.514 178.044 177.300 0.384 0.000 1.239 50 P CA -0.074 63.182 63.100 0.260 0.000 0.789 50 P CB 1.654 33.480 31.700 0.209 0.000 0.933 51 T N -0.649 114.072 114.554 0.277 0.000 3.034 51 T HA 0.215 4.567 4.350 0.003 0.000 0.248 51 T C 0.858 175.629 174.700 0.119 0.000 1.040 51 T CA 0.370 62.549 62.100 0.131 0.000 1.107 51 T CB -0.318 68.581 68.868 0.052 0.000 0.932 51 T HN 0.430 nan 8.240 nan 0.000 0.474 52 V N -1.155 118.877 119.914 0.198 0.000 3.012 52 V HA 0.754 4.876 4.120 0.003 0.000 0.307 52 V C -1.549 174.658 176.094 0.189 0.000 1.166 52 V CA -1.429 60.985 62.300 0.190 0.000 0.974 52 V CB 2.289 34.254 31.823 0.237 0.000 1.040 52 V HN 0.158 nan 8.190 nan 0.000 0.428 53 L N 4.751 126.080 121.223 0.176 0.000 2.366 53 L HA 0.661 5.003 4.340 0.003 0.000 0.266 53 L C -0.889 176.079 176.870 0.164 0.000 1.010 53 L CA -0.195 54.746 54.840 0.168 0.000 0.879 53 L CB 0.601 42.768 42.059 0.181 0.000 1.228 53 L HN 0.813 nan 8.230 nan 0.000 0.439 54 L N 2.350 123.673 121.223 0.167 0.000 2.334 54 L HA 0.491 4.833 4.340 0.003 0.000 0.270 54 L C 1.568 178.558 176.870 0.199 0.000 1.018 54 L CA -0.419 54.540 54.840 0.199 0.000 0.811 54 L CB 1.912 44.101 42.059 0.216 0.000 1.271 54 L HN 0.616 nan 8.230 nan 0.000 0.443 55 S N -0.010 115.835 115.700 0.240 0.000 2.402 55 S HA -0.014 4.457 4.470 0.003 0.000 0.229 55 S C 0.432 175.178 174.600 0.243 0.000 1.021 55 S CA 0.574 58.917 58.200 0.238 0.000 0.974 55 S CB -0.439 62.953 63.200 0.320 0.000 0.800 55 S HN 0.887 nan 8.310 nan 0.000 0.484 56 N N -0.206 118.649 118.700 0.257 0.000 3.356 56 N HA 0.097 4.839 4.740 0.003 0.000 0.246 56 N C -1.333 174.322 175.510 0.241 0.000 1.480 56 N CA -0.316 52.898 53.050 0.274 0.000 0.877 56 N CB 0.609 39.249 38.487 0.256 0.000 1.431 56 N HN 0.214 nan 8.380 nan 0.000 0.500 57 T N -2.233 112.481 114.554 0.267 0.000 2.903 57 T HA 0.209 4.560 4.350 0.003 0.000 0.314 57 T C -1.921 172.688 174.700 -0.152 0.000 1.078 57 T CA -0.629 61.506 62.100 0.059 0.000 1.114 57 T CB 0.584 69.573 68.868 0.202 0.000 0.987 57 T HN 0.290 nan 8.240 nan 0.000 0.548 58 P HA -0.002 nan 4.420 nan 0.000 0.239 58 P C 1.064 177.933 177.300 -0.718 0.000 1.184 58 P CA 0.523 62.892 63.100 -1.218 0.000 0.760 58 P CB -0.090 30.752 31.700 -1.430 0.000 0.884 59 H N -2.323 116.595 119.070 -0.253 0.000 2.470 59 H HA 0.025 4.583 4.556 0.003 0.000 0.289 59 H C 0.724 175.942 175.328 -0.183 0.000 1.033 59 H CA 0.633 56.543 56.048 -0.229 0.000 1.331 59 H CB -0.580 29.012 29.762 -0.283 0.000 1.414 59 H HN 0.230 nan 8.280 nan 0.000 0.545 60 Y N 1.575 121.896 120.300 0.035 0.000 2.258 60 Y HA -0.060 4.492 4.550 0.003 0.000 0.345 60 Y C 1.919 177.839 175.900 0.033 0.000 1.303 60 Y CA -0.346 57.783 58.100 0.049 0.000 1.537 60 Y CB 0.621 39.121 38.460 0.067 0.000 1.383 60 Y HN -0.033 nan 8.280 nan 0.000 0.606 61 D N -0.441 120.098 120.400 0.232 0.000 2.178 61 D HA -0.087 4.555 4.640 0.003 0.000 0.201 61 D C 0.555 176.926 176.300 0.118 0.000 0.980 61 D CA 1.677 55.757 54.000 0.133 0.000 0.842 61 D CB -0.174 40.688 40.800 0.103 0.000 0.948 61 D HN 0.584 nan 8.370 nan 0.000 0.472 62 T N -1.862 112.765 114.554 0.123 0.000 2.896 62 T HA 0.594 4.946 4.350 0.003 0.000 0.297 62 T C -0.726 173.988 174.700 0.025 0.000 1.108 62 T CA -1.049 61.044 62.100 -0.011 0.000 1.004 62 T CB 2.359 71.195 68.868 -0.054 0.000 1.159 62 T HN 0.046 nan 8.240 nan 0.000 0.499 63 F N -0.727 118.858 119.950 -0.608 0.000 2.708 63 F HA 0.774 5.303 4.527 0.003 0.000 0.309 63 F C -2.589 172.768 175.800 -0.738 0.000 1.120 63 F CA -1.822 55.908 58.000 -0.449 0.000 0.978 63 F CB 0.624 39.528 39.000 -0.160 0.000 1.283 63 F HN 0.727 nan 8.300 nan 0.000 0.439 64 Y N 1.117 121.346 120.300 -0.118 0.000 2.638 64 Y HA 0.896 5.448 4.550 0.003 0.000 0.339 64 Y C 0.580 176.452 175.900 -0.046 0.000 1.084 64 Y CA -1.055 56.919 58.100 -0.210 0.000 1.068 64 Y CB 1.924 40.312 38.460 -0.119 0.000 1.294 64 Y HN 1.357 nan 8.280 nan 0.000 0.480 65 G N -0.704 108.164 108.800 0.113 0.000 2.566 65 G HA2 0.438 4.400 3.960 0.003 0.000 0.599 65 G HA3 0.438 4.400 3.960 0.003 0.000 0.599 65 G C -0.511 174.441 174.900 0.087 0.000 1.292 65 G CA -0.237 44.931 45.100 0.112 0.000 0.922 65 G HN 1.514 nan 8.290 nan 0.000 0.514 66 G N -1.542 107.316 108.800 0.096 0.000 2.650 66 G HA2 0.907 4.869 3.960 0.003 0.000 0.310 66 G HA3 0.907 4.869 3.960 0.003 0.000 0.310 66 G C -0.037 174.911 174.900 0.080 0.000 1.270 66 G CA 0.841 45.992 45.100 0.085 0.000 0.810 66 G HN 2.319 nan 8.290 nan 0.000 0.493 67 A N -0.104 122.739 122.820 0.039 0.000 2.425 67 A HA 0.547 4.869 4.320 0.003 0.000 0.249 67 A C 0.428 177.987 177.584 -0.041 0.000 1.084 67 A CA -0.264 51.775 52.037 0.004 0.000 0.781 67 A CB -0.040 18.931 19.000 -0.050 0.000 1.019 67 A HN 0.512 nan 8.150 nan 0.000 0.490 68 I N 3.166 123.737 120.570 0.002 0.000 2.598 68 I HA 0.114 4.286 4.170 0.003 0.000 0.284 68 I C -1.984 174.056 176.117 -0.127 0.000 1.140 68 I CA -1.801 59.521 61.300 0.037 0.000 1.420 68 I CB 0.199 38.372 38.000 0.287 0.000 1.387 68 I HN 0.376 nan 8.210 nan 0.000 0.553 69 P HA 0.017 nan 4.420 nan 0.000 0.264 69 P C 0.447 177.631 177.300 -0.194 0.000 1.183 69 P CA -0.005 62.851 63.100 -0.407 0.000 0.763 69 P CB 0.629 31.816 31.700 -0.856 0.000 0.807 70 D N 1.912 122.229 120.400 -0.139 0.000 2.133 70 D HA -0.233 4.409 4.640 0.003 0.000 0.192 70 D C 1.586 177.892 176.300 0.009 0.000 1.001 70 D CA 1.539 55.517 54.000 -0.038 0.000 0.844 70 D CB -0.279 40.486 40.800 -0.058 0.000 0.944 70 D HN 0.611 nan 8.370 nan 0.000 0.447 71 E N -0.703 119.482 120.200 -0.026 0.000 2.077 71 E HA -0.177 4.175 4.350 0.003 0.000 0.193 71 E C 1.958 178.608 176.600 0.083 0.000 0.989 71 E CA 0.965 57.388 56.400 0.038 0.000 0.800 71 E CB -0.019 29.726 29.700 0.075 0.000 0.746 71 E HN 0.279 nan 8.360 nan 0.000 0.452 72 W N 0.029 121.175 121.300 -0.257 0.000 2.378 72 W HA -0.108 4.553 4.660 0.001 0.000 0.313 72 W C 2.155 178.097 176.519 -0.960 0.000 1.197 72 W CA 0.389 57.382 57.345 -0.587 0.000 1.304 72 W CB -1.496 27.683 29.460 -0.469 0.000 1.148 72 W HN 0.156 nan 8.180 nan 0.000 0.494 73 F N 2.243 121.957 119.950 -0.393 0.000 2.065 73 F HA -0.335 4.193 4.527 0.001 0.000 0.298 73 F C 2.788 178.431 175.800 -0.261 0.000 1.112 73 F CA 2.840 60.664 58.000 -0.292 0.000 1.212 73 F CB -0.960 37.963 39.000 -0.128 0.000 0.975 73 F HN -0.093 nan 8.300 nan 0.000 0.476 74 S N -0.198 115.415 115.700 -0.146 0.000 2.370 74 S HA -0.125 4.347 4.470 0.003 0.000 0.226 74 S C 2.423 176.867 174.600 -0.259 0.000 1.033 74 S CA 1.131 59.208 58.200 -0.204 0.000 1.011 74 S CB -1.767 61.402 63.200 -0.052 0.000 0.852 74 S HN 0.488 nan 8.310 nan 0.000 0.457 75 G N 0.329 108.991 108.800 -0.230 0.000 2.440 75 G HA2 -0.138 3.824 3.960 0.003 0.000 0.218 75 G HA3 -0.138 3.824 3.960 0.003 0.000 0.218 75 G C 1.267 176.085 174.900 -0.136 0.000 1.154 75 G CA 0.865 45.860 45.100 -0.175 0.000 0.767 75 G HN 0.674 nan 8.290 nan 0.000 0.552 76 Y N 0.357 120.512 120.300 -0.242 0.000 2.128 76 Y HA -0.096 4.457 4.550 0.005 0.000 0.284 76 Y C 2.851 178.481 175.900 -0.450 0.000 1.154 76 Y CA 0.386 58.298 58.100 -0.312 0.000 1.149 76 Y CB -0.230 38.045 38.460 -0.308 0.000 0.976 76 Y HN 0.078 nan 8.280 nan 0.000 0.505 77 L N -0.198 120.707 121.223 -0.529 0.000 2.056 77 L HA -0.218 4.124 4.340 0.003 0.000 0.207 77 L C 2.662 179.233 176.870 -0.499 0.000 1.078 77 L CA 1.251 55.493 54.840 -0.997 0.000 0.749 77 L CB -0.520 40.560 42.059 -1.632 0.000 0.901 77 L HN 0.178 nan 8.230 nan 0.000 0.433 78 R N 0.459 120.813 120.500 -0.243 0.000 2.081 78 R HA -0.166 4.176 4.340 0.003 0.000 0.235 78 R C 2.355 178.666 176.300 0.019 0.000 1.131 78 R CA 1.387 57.490 56.100 0.005 0.000 0.960 78 R CB -0.232 30.061 30.300 -0.011 0.000 0.856 78 R HN 0.328 nan 8.270 nan 0.000 0.436 79 A N 1.260 124.052 122.820 -0.047 0.000 1.940 79 A HA -0.150 4.171 4.320 0.003 0.000 0.219 79 A C 2.193 179.744 177.584 -0.055 0.000 1.176 79 A CA 1.271 53.279 52.037 -0.048 0.000 0.631 79 A CB -0.567 18.393 19.000 -0.067 0.000 0.814 79 A HN 0.361 nan 8.150 nan 0.000 0.446 80 L N -1.044 120.138 121.223 -0.068 0.000 2.079 80 L HA -0.276 4.066 4.340 0.003 0.000 0.210 80 L C 2.883 179.809 176.870 0.093 0.000 1.081 80 L CA 1.682 56.494 54.840 -0.047 0.000 0.752 80 L CB -0.608 41.464 42.059 0.021 0.000 0.896 80 L HN 0.538 nan 8.230 nan 0.000 0.433 81 Q N -0.148 119.758 119.800 0.175 0.000 2.020 81 Q HA -0.173 4.169 4.340 0.003 0.000 0.198 81 Q C 2.038 178.094 176.000 0.094 0.000 0.974 81 Q CA 1.286 57.191 55.803 0.170 0.000 0.829 81 Q CB -0.051 28.813 28.738 0.210 0.000 0.894 81 Q HN 0.525 nan 8.270 nan 0.000 0.433 82 E N 0.360 120.599 120.200 0.065 0.000 2.265 82 E HA -0.127 4.225 4.350 0.003 0.000 0.196 82 E C 1.685 178.297 176.600 0.021 0.000 0.996 82 E CA 0.451 56.873 56.400 0.036 0.000 0.832 82 E CB 0.093 29.805 29.700 0.021 0.000 0.756 82 E HN 0.129 nan 8.360 nan 0.000 0.491 83 R N 0.963 121.468 120.500 0.008 0.000 2.310 83 R HA -0.024 4.318 4.340 0.003 0.000 0.202 83 R C 0.063 176.380 176.300 0.029 0.000 0.933 83 R CA 0.333 56.431 56.100 -0.004 0.000 1.054 83 R CB -0.304 29.962 30.300 -0.057 0.000 0.985 83 R HN 0.101 nan 8.270 nan 0.000 0.489 84 D N 0.045 120.477 120.400 0.053 0.000 2.689 84 D HA -0.197 4.445 4.640 0.003 0.000 0.237 84 D C -0.088 176.275 176.300 0.106 0.000 1.148 84 D CA 0.877 54.924 54.000 0.078 0.000 0.656 84 D CB -0.903 39.933 40.800 0.061 0.000 1.050 84 D HN 0.331 nan 8.370 nan 0.000 0.426 85 A N 0.013 122.913 122.820 0.133 0.000 2.545 85 A HA 0.434 4.756 4.320 0.003 0.000 0.277 85 A C 1.499 179.259 177.584 0.293 0.000 1.301 85 A CA -0.315 51.860 52.037 0.229 0.000 0.935 85 A CB 0.207 19.366 19.000 0.264 0.000 1.093 85 A HN 0.370 nan 8.150 nan 0.000 0.519 86 L N -1.441 119.910 121.223 0.212 0.000 2.910 86 L HA 0.240 4.582 4.340 0.003 0.000 0.252 86 L C 1.864 178.848 176.870 0.191 0.000 1.195 86 L CA -0.251 54.694 54.840 0.176 0.000 1.003 86 L CB 0.027 42.166 42.059 0.133 0.000 1.328 86 L HN 0.162 nan 8.230 nan 0.000 0.540 87 R N 0.542 121.144 120.500 0.170 0.000 2.105 87 R HA -0.108 4.234 4.340 0.003 0.000 0.239 87 R C 1.865 178.242 176.300 0.128 0.000 1.135 87 R CA 1.253 57.446 56.100 0.154 0.000 0.967 87 R CB -0.046 30.312 30.300 0.096 0.000 0.861 87 R HN 0.328 nan 8.270 nan 0.000 0.442 88 Q N -0.047 119.802 119.800 0.082 0.000 2.319 88 Q HA 0.094 4.436 4.340 0.003 0.000 0.202 88 Q C -0.179 175.830 176.000 0.014 0.000 0.896 88 Q CA -0.229 55.598 55.803 0.040 0.000 0.942 88 Q CB 0.211 28.953 28.738 0.008 0.000 1.083 88 Q HN 0.158 nan 8.270 nan 0.000 0.510 89 L N 2.034 123.254 121.223 -0.005 0.000 2.615 89 L HA -0.070 4.272 4.340 0.003 0.000 0.271 89 L C 1.007 177.835 176.870 -0.070 0.000 1.183 89 L CA 0.945 55.733 54.840 -0.087 0.000 0.933 89 L CB 0.251 42.159 42.059 -0.252 0.000 1.199 89 L HN -0.020 nan 8.230 nan 0.000 0.487 90 R N 3.396 123.874 120.500 -0.036 0.000 2.419 90 R HA 0.538 4.880 4.340 0.003 0.000 0.235 90 R C -0.370 175.929 176.300 -0.001 0.000 0.899 90 R CA 0.349 56.445 56.100 -0.007 0.000 1.048 90 R CB 0.678 30.982 30.300 0.006 0.000 1.182 90 R HN 0.721 nan 8.270 nan 0.000 0.544 91 A N 0.231 123.048 122.820 -0.005 0.000 2.605 91 A HA 0.570 4.892 4.320 0.003 0.000 0.294 91 A C -1.567 176.045 177.584 0.046 0.000 1.062 91 A CA -0.499 51.552 52.037 0.023 0.000 0.682 91 A CB 1.856 20.883 19.000 0.045 0.000 1.278 91 A HN -0.071 nan 8.150 nan 0.000 0.410 92 V N 1.847 121.804 119.914 0.072 0.000 2.482 92 V HA 0.662 4.784 4.120 0.003 0.000 0.295 92 V C 0.144 176.314 176.094 0.128 0.000 1.026 92 V CA 0.048 62.426 62.300 0.130 0.000 0.856 92 V CB 1.793 33.721 31.823 0.175 0.000 1.001 92 V HN 1.271 nan 8.190 nan 0.000 0.424 93 T N 0.709 115.344 114.554 0.135 0.000 2.925 93 T HA 0.808 5.160 4.350 0.003 0.000 0.285 93 T C -0.114 174.681 174.700 0.158 0.000 1.021 93 T CA -0.524 61.657 62.100 0.135 0.000 1.042 93 T CB 1.847 70.787 68.868 0.121 0.000 1.037 93 T HN 0.819 nan 8.240 nan 0.000 0.481 94 T N -0.691 113.962 114.554 0.165 0.000 2.886 94 T HA 0.794 5.146 4.350 0.003 0.000 0.292 94 T C 0.277 175.097 174.700 0.200 0.000 1.012 94 T CA -0.409 61.803 62.100 0.187 0.000 0.982 94 T CB 1.595 70.580 68.868 0.195 0.000 1.018 94 T HN 1.052 nan 8.240 nan 0.000 0.451 95 G N 0.905 109.830 108.800 0.208 0.000 3.259 95 G HA2 0.462 4.424 3.960 0.003 0.000 0.178 95 G HA3 0.462 4.424 3.960 0.003 0.000 0.178 95 G C -1.090 173.962 174.900 0.254 0.000 1.129 95 G CA -1.059 44.179 45.100 0.230 0.000 0.816 95 G HN 0.828 nan 8.290 nan 0.000 0.634 96 Y N 1.951 122.340 120.300 0.148 0.000 2.865 96 Y HA 0.234 4.787 4.550 0.004 0.000 0.338 96 Y C 0.318 176.283 175.900 0.108 0.000 1.269 96 Y CA 0.235 58.415 58.100 0.133 0.000 1.585 96 Y CB 0.170 38.693 38.460 0.105 0.000 1.224 96 Y HN 0.040 nan 8.280 nan 0.000 0.554 97 M N 5.937 125.256 119.600 -0.468 0.000 2.300 97 M HA 0.249 4.731 4.480 0.003 0.000 0.348 97 M C 1.259 177.155 176.300 -0.673 0.000 1.151 97 M CA -0.106 54.943 55.300 -0.418 0.000 1.046 97 M CB 1.266 33.688 32.600 -0.296 0.000 1.647 97 M HN 0.865 nan 8.290 nan 0.000 0.451 98 G N 1.982 110.540 108.800 -0.402 0.000 2.394 98 G HA2 -0.005 3.957 3.960 0.003 0.000 0.215 98 G HA3 -0.005 3.957 3.960 0.003 0.000 0.215 98 G C 0.533 175.291 174.900 -0.236 0.000 1.165 98 G CA 1.109 46.053 45.100 -0.260 0.000 0.784 98 G HN 0.724 nan 8.290 nan 0.000 0.535 99 T N -4.969 109.422 114.554 -0.271 0.000 2.816 99 T HA 0.635 4.987 4.350 0.003 0.000 0.299 99 T C 1.063 175.636 174.700 -0.212 0.000 1.230 99 T CA 0.347 62.326 62.100 -0.202 0.000 1.007 99 T CB 1.511 70.275 68.868 -0.174 0.000 1.289 99 T HN 0.355 nan 8.240 nan 0.000 0.508 100 A N 1.048 123.783 122.820 -0.142 0.000 1.969 100 A HA 0.057 4.378 4.320 0.003 0.000 0.218 100 A C 2.476 179.978 177.584 -0.137 0.000 1.169 100 A CA 2.121 54.087 52.037 -0.117 0.000 0.635 100 A CB -1.417 17.559 19.000 -0.041 0.000 0.810 100 A HN 1.351 nan 8.150 nan 0.000 0.445 101 S N -0.171 115.444 115.700 -0.142 0.000 2.382 101 S HA -0.261 4.211 4.470 0.003 0.000 0.228 101 S C 1.917 176.402 174.600 -0.191 0.000 1.027 101 S CA 1.423 59.534 58.200 -0.148 0.000 0.991 101 S CB -0.571 62.555 63.200 -0.122 0.000 0.823 101 S HN 0.695 nan 8.310 nan 0.000 0.469 102 Q N 0.727 120.354 119.800 -0.289 0.000 2.119 102 Q HA 0.076 4.417 4.340 0.003 0.000 0.201 102 Q C 2.287 178.156 176.000 -0.217 0.000 0.972 102 Q CA 1.459 56.995 55.803 -0.446 0.000 0.847 102 Q CB -0.426 27.769 28.738 -0.906 0.000 0.903 102 Q HN 0.599 nan 8.270 nan 0.000 0.433 103 I N 0.949 121.373 120.570 -0.244 0.000 2.226 103 I HA -0.304 3.868 4.170 0.003 0.000 0.245 103 I C 2.527 178.524 176.117 -0.200 0.000 1.100 103 I CA 1.238 62.416 61.300 -0.205 0.000 1.374 103 I CB -0.295 37.529 38.000 -0.292 0.000 1.057 103 I HN 0.197 nan 8.210 nan 0.000 0.413 104 K N 1.711 121.902 120.400 -0.347 0.000 2.026 104 K HA -0.164 4.158 4.320 0.003 0.000 0.208 104 K C 2.121 178.513 176.600 -0.347 0.000 1.048 104 K CA 1.456 57.303 56.287 -0.733 0.000 0.929 104 K CB -0.085 31.968 32.500 -0.745 0.000 0.713 104 K HN 0.201 nan 8.250 nan 0.000 0.439 105 I N 1.122 121.616 120.570 -0.127 0.000 2.179 105 I HA -0.276 3.895 4.170 0.003 0.000 0.242 105 I C 2.352 178.545 176.117 0.126 0.000 1.088 105 I CA 0.653 61.973 61.300 0.034 0.000 1.357 105 I CB -0.296 37.805 38.000 0.170 0.000 1.051 105 I HN 0.254 nan 8.210 nan 0.000 0.409 106 L N 1.302 122.654 121.223 0.215 0.000 2.017 106 L HA -0.157 4.185 4.340 0.003 0.000 0.208 106 L C 2.576 179.588 176.870 0.236 0.000 1.073 106 L CA 2.205 57.201 54.840 0.260 0.000 0.745 106 L CB -0.968 41.267 42.059 0.294 0.000 0.894 106 L HN 0.194 nan 8.230 nan 0.000 0.432 107 A N -0.672 122.214 122.820 0.109 0.000 1.883 107 A HA -0.259 4.062 4.320 0.003 0.000 0.217 107 A C 2.160 179.805 177.584 0.101 0.000 1.186 107 A CA 1.995 54.093 52.037 0.102 0.000 0.624 107 A CB -0.731 18.323 19.000 0.090 0.000 0.822 107 A HN 0.645 nan 8.150 nan 0.000 0.444 108 E N -1.856 118.382 120.200 0.063 0.000 2.077 108 E HA -0.246 4.106 4.350 0.003 0.000 0.193 108 E C 1.768 178.446 176.600 0.129 0.000 0.989 108 E CA 1.308 57.752 56.400 0.073 0.000 0.800 108 E CB -0.265 29.457 29.700 0.037 0.000 0.746 108 E HN 0.868 nan 8.360 nan 0.000 0.452 109 W N 1.595 122.885 121.300 -0.016 0.000 2.358 109 W HA -0.156 4.505 4.660 0.001 0.000 0.303 109 W C 1.721 178.243 176.519 0.005 0.000 1.208 109 W CA 1.297 58.634 57.345 -0.014 0.000 1.274 109 W CB -0.305 29.131 29.460 -0.039 0.000 1.138 109 W HN -0.045 nan 8.180 nan 0.000 0.515 110 L N 0.271 121.526 121.223 0.053 0.000 2.046 110 L HA -0.233 4.109 4.340 0.003 0.000 0.208 110 L C 2.838 179.634 176.870 -0.123 0.000 1.077 110 L CA 2.048 56.812 54.840 -0.126 0.000 0.747 110 L CB -1.573 40.513 42.059 0.046 0.000 0.896 110 L HN 0.155 nan 8.230 nan 0.000 0.432 111 T N -2.316 112.217 114.554 -0.036 0.000 2.746 111 T HA -0.178 4.174 4.350 0.003 0.000 0.267 111 T C 1.954 176.616 174.700 -0.063 0.000 1.039 111 T CA 1.070 63.154 62.100 -0.027 0.000 1.142 111 T CB -0.418 68.459 68.868 0.015 0.000 0.866 111 T HN 0.306 nan 8.240 nan 0.000 0.444 112 A N 1.700 124.470 122.820 -0.084 0.000 1.858 112 A HA 0.093 4.415 4.320 0.003 0.000 0.216 112 A C 2.390 179.888 177.584 -0.143 0.000 1.190 112 A CA 1.610 53.590 52.037 -0.096 0.000 0.617 112 A CB -1.118 17.831 19.000 -0.085 0.000 0.827 112 A HN 0.437 nan 8.150 nan 0.000 0.443 113 L N -0.265 120.794 121.223 -0.273 0.000 2.013 113 L HA -0.184 4.158 4.340 0.003 0.000 0.212 113 L C 2.630 179.457 176.870 -0.071 0.000 1.073 113 L CA 1.720 56.414 54.840 -0.243 0.000 0.753 113 L CB -0.608 41.108 42.059 -0.572 0.000 0.890 113 L HN 0.296 nan 8.230 nan 0.000 0.432 114 R N -0.062 120.381 120.500 -0.095 0.000 2.154 114 R HA -0.214 4.128 4.340 0.003 0.000 0.248 114 R C 2.080 178.361 176.300 -0.032 0.000 1.155 114 R CA 1.393 57.469 56.100 -0.041 0.000 0.979 114 R CB -0.483 29.792 30.300 -0.043 0.000 0.869 114 R HN 0.507 nan 8.270 nan 0.000 0.452 115 K N -0.176 120.193 120.400 -0.051 0.000 2.211 115 K HA -0.080 4.242 4.320 0.003 0.000 0.203 115 K C 1.023 177.570 176.600 -0.089 0.000 1.050 115 K CA 1.030 57.283 56.287 -0.057 0.000 0.945 115 K CB 0.141 32.610 32.500 -0.052 0.000 0.732 115 K HN 0.176 nan 8.250 nan 0.000 0.451 116 D N -0.742 119.582 120.400 -0.127 0.000 2.407 116 D HA 0.025 4.667 4.640 0.003 0.000 0.208 116 D C 0.039 176.045 176.300 -0.489 0.000 1.083 116 D CA 0.411 54.244 54.000 -0.278 0.000 0.844 116 D CB 0.549 41.159 40.800 -0.316 0.000 0.967 116 D HN 0.226 nan 8.370 nan 0.000 0.506 117 H N 0.975 120.000 119.070 -0.075 0.000 2.448 117 H HA 0.158 4.715 4.556 0.003 0.000 0.237 117 H C -1.691 173.604 175.328 -0.055 0.000 1.391 117 H CA -1.178 54.832 56.048 -0.063 0.000 1.477 117 H CB 1.796 31.511 29.762 -0.078 0.000 1.520 117 H HN -0.015 nan 8.280 nan 0.000 0.502 118 P HA -0.148 nan 4.420 nan 0.000 0.219 118 P C 0.914 178.226 177.300 0.019 0.000 1.146 118 P CA 1.154 64.256 63.100 0.004 0.000 0.808 118 P CB 0.410 32.099 31.700 -0.018 0.000 0.779 119 D N -0.951 119.472 120.400 0.037 0.000 2.340 119 D HA -0.021 4.621 4.640 0.003 0.000 0.220 119 D C 0.887 177.212 176.300 0.040 0.000 1.039 119 D CA -0.294 53.728 54.000 0.037 0.000 0.866 119 D CB -0.697 40.127 40.800 0.039 0.000 0.913 119 D HN 0.193 nan 8.370 nan 0.000 0.523 120 L N 1.437 122.686 121.223 0.042 0.000 2.628 120 L HA -0.003 4.339 4.340 0.003 0.000 0.274 120 L C 0.225 177.104 176.870 0.014 0.000 1.209 120 L CA 0.108 54.958 54.840 0.016 0.000 0.930 120 L CB 0.632 42.686 42.059 -0.008 0.000 1.183 120 L HN 0.144 nan 8.230 nan 0.000 0.492 121 L N 7.059 128.297 121.223 0.024 0.000 2.272 121 L HA 0.406 4.748 4.340 0.003 0.000 0.284 121 L C -0.191 176.697 176.870 0.030 0.000 1.045 121 L CA -0.394 54.470 54.840 0.040 0.000 0.842 121 L CB 0.591 42.700 42.059 0.085 0.000 1.224 121 L HN 0.508 nan 8.230 nan 0.000 0.430 122 I N 5.671 126.241 120.570 -0.000 0.000 2.301 122 I HA 0.239 4.411 4.170 0.003 0.000 0.292 122 I C 0.032 176.133 176.117 -0.026 0.000 1.046 122 I CA 0.099 61.404 61.300 0.007 0.000 1.282 122 I CB 1.338 39.340 38.000 0.003 0.000 1.409 122 I HN 0.641 nan 8.210 nan 0.000 0.484 123 M N 7.613 127.227 119.600 0.023 0.000 2.167 123 M HA 0.487 4.969 4.480 0.003 0.000 0.333 123 M C -1.472 174.863 176.300 0.059 0.000 1.030 123 M CA -0.540 54.766 55.300 0.010 0.000 0.963 123 M CB 1.440 34.115 32.600 0.125 0.000 1.589 123 M HN 0.268 nan 8.290 nan 0.000 0.431 124 V N 3.901 123.832 119.914 0.028 0.000 2.459 124 V HA 0.360 4.482 4.120 0.003 0.000 0.295 124 V C -0.784 175.377 176.094 0.110 0.000 1.029 124 V CA -0.623 61.739 62.300 0.102 0.000 0.874 124 V CB 1.854 33.748 31.823 0.119 0.000 0.985 124 V HN 0.724 nan 8.190 nan 0.000 0.438 125 D N 6.095 126.587 120.400 0.154 0.000 2.460 125 D HA 0.393 5.035 4.640 0.003 0.000 0.232 125 D C -2.468 173.881 176.300 0.081 0.000 1.079 125 D CA -2.248 51.834 54.000 0.137 0.000 0.864 125 D CB 2.005 42.913 40.800 0.181 0.000 1.048 125 D HN 0.225 nan 8.370 nan 0.000 0.523 126 P HA 0.021 nan 4.420 nan 0.000 0.235 126 P C -0.241 176.897 177.300 -0.270 0.000 1.720 126 P CA -0.222 62.611 63.100 -0.445 0.000 1.003 126 P CB -0.014 31.412 31.700 -0.457 0.000 1.968 127 V N 3.049 122.948 119.914 -0.024 0.000 2.416 127 V HA -0.034 4.088 4.120 0.003 0.000 0.260 127 V C 0.735 176.888 176.094 0.098 0.000 1.018 127 V CA 0.896 63.261 62.300 0.108 0.000 1.120 127 V CB -1.073 30.905 31.823 0.259 0.000 1.081 127 V HN 0.290 nan 8.190 nan 0.000 0.474 128 I N 4.444 125.060 120.570 0.077 0.000 2.478 128 I HA 0.784 4.956 4.170 0.003 0.000 0.287 128 I C 0.476 176.767 176.117 0.290 0.000 1.042 128 I CA -0.246 61.125 61.300 0.119 0.000 1.067 128 I CB 1.807 39.785 38.000 -0.036 0.000 1.233 128 I HN 0.768 nan 8.210 nan 0.000 0.431 129 G N 4.533 113.503 108.800 0.283 0.000 2.612 129 G HA2 -0.088 3.874 3.960 0.003 0.000 0.686 129 G HA3 -0.088 3.874 3.960 0.003 0.000 0.686 129 G C -1.206 173.783 174.900 0.148 0.000 1.274 129 G CA -0.638 44.621 45.100 0.266 0.000 0.849 129 G HN 0.523 nan 8.290 nan 0.000 0.595 130 D N -0.968 119.462 120.400 0.051 0.000 3.443 130 D HA 0.441 5.083 4.640 0.003 0.000 0.199 130 D C 1.711 178.007 176.300 -0.006 0.000 1.137 130 D CA 0.340 54.363 54.000 0.039 0.000 1.258 130 D CB 0.167 40.981 40.800 0.023 0.000 1.001 130 D HN 0.803 nan 8.370 nan 0.000 0.320 139 P HA -0.263 nan 4.420 nan 0.000 0.219 139 P C 0.740 178.061 177.300 0.035 0.000 1.153 139 P CA 1.303 64.424 63.100 0.034 0.000 0.865 139 P CB 0.375 32.090 31.700 0.025 0.000 0.788 140 D N -1.313 119.106 120.400 0.031 0.000 2.127 140 D HA -0.186 4.456 4.640 0.003 0.000 0.190 140 D C 1.792 178.115 176.300 0.038 0.000 1.000 140 D CA 1.103 55.119 54.000 0.026 0.000 0.839 140 D CB -0.805 40.002 40.800 0.012 0.000 0.955 140 D HN -0.057 nan 8.370 nan 0.000 0.446 141 L N 0.283 121.537 121.223 0.052 0.000 1.989 141 L HA -0.083 4.259 4.340 0.003 0.000 0.211 141 L C -0.906 176.085 176.870 0.203 0.000 1.071 141 L CA 1.900 56.798 54.840 0.097 0.000 0.749 141 L CB -1.307 40.829 42.059 0.127 0.000 0.890 141 L HN 0.126 nan 8.230 nan 0.000 0.431 142 P HA -0.197 nan 4.420 nan 0.000 0.215 142 P C 1.295 178.667 177.300 0.120 0.000 1.157 142 P CA 1.576 64.754 63.100 0.130 0.000 0.874 142 P CB 0.019 31.737 31.700 0.030 0.000 0.790 143 E N -0.727 119.514 120.200 0.068 0.000 2.106 143 E HA -0.116 4.236 4.350 0.003 0.000 0.192 143 E C 2.117 178.732 176.600 0.024 0.000 0.984 143 E CA 1.087 57.503 56.400 0.026 0.000 0.806 143 E CB -0.569 29.135 29.700 0.006 0.000 0.750 143 E HN 0.140 nan 8.360 nan 0.000 0.458 144 A N 0.440 123.300 122.820 0.067 0.000 1.902 144 A HA -0.203 4.119 4.320 0.003 0.000 0.217 144 A C 1.836 179.471 177.584 0.085 0.000 1.181 144 A CA 1.263 53.367 52.037 0.111 0.000 0.623 144 A CB -0.811 18.213 19.000 0.040 0.000 0.818 144 A HN 0.290 nan 8.150 nan 0.000 0.443 145 Y N -0.140 120.191 120.300 0.052 0.000 2.145 145 Y HA -0.201 4.351 4.550 0.004 0.000 0.286 145 Y C 2.801 178.701 175.900 -0.001 0.000 1.145 145 Y CA 1.909 60.029 58.100 0.034 0.000 1.148 145 Y CB -0.129 38.333 38.460 0.004 0.000 0.981 145 Y HN 0.223 nan 8.280 nan 0.000 0.507 146 R N -0.266 120.311 120.500 0.128 0.000 2.075 146 R HA -0.209 4.133 4.340 0.003 0.000 0.232 146 R C 2.246 178.513 176.300 -0.055 0.000 1.126 146 R CA 1.668 57.782 56.100 0.025 0.000 0.963 146 R CB -0.446 29.850 30.300 -0.008 0.000 0.858 146 R HN 0.446 nan 8.270 nan 0.000 0.435 147 Q N -0.237 119.466 119.800 -0.162 0.000 2.096 147 Q HA -0.127 4.215 4.340 0.003 0.000 0.197 147 Q C 1.281 177.047 176.000 -0.391 0.000 0.964 147 Q CA 1.463 57.039 55.803 -0.377 0.000 0.838 147 Q CB 0.180 28.493 28.738 -0.708 0.000 0.906 147 Q HN 0.414 nan 8.270 nan 0.000 0.444 148 Y N -1.339 118.963 120.300 0.002 0.000 2.314 148 Y HA -0.019 4.532 4.550 0.002 0.000 0.294 148 Y C 1.847 177.754 175.900 0.011 0.000 1.139 148 Y CA -0.163 57.936 58.100 -0.000 0.000 1.162 148 Y CB 0.132 38.580 38.460 -0.020 0.000 1.121 148 Y HN 0.078 nan 8.280 nan 0.000 0.529 149 L N -0.583 120.750 121.223 0.182 0.000 2.162 149 L HA -0.030 4.312 4.340 0.003 0.000 0.205 149 L C 2.057 178.999 176.870 0.120 0.000 1.086 149 L CA 1.055 55.979 54.840 0.140 0.000 0.778 149 L CB -0.853 41.282 42.059 0.126 0.000 0.928 149 L HN 0.192 nan 8.230 nan 0.000 0.446 150 L N 0.523 121.820 121.223 0.123 0.000 2.012 150 L HA -0.136 4.206 4.340 0.003 0.000 0.210 150 L C -0.587 176.297 176.870 0.023 0.000 1.073 150 L CA 2.148 57.028 54.840 0.067 0.000 0.748 150 L CB -1.656 40.434 42.059 0.052 0.000 0.891 150 L HN 0.172 nan 8.230 nan 0.000 0.431 151 P HA -0.071 nan 4.420 nan 0.000 0.234 151 P C 1.468 178.772 177.300 0.007 0.000 1.167 151 P CA 1.149 64.253 63.100 0.006 0.000 0.763 151 P CB 0.101 31.804 31.700 0.005 0.000 0.835 152 L N -2.648 118.586 121.223 0.019 0.000 2.575 152 L HA 0.275 4.617 4.340 0.003 0.000 0.228 152 L C 1.146 178.007 176.870 -0.015 0.000 1.075 152 L CA -0.270 54.577 54.840 0.011 0.000 0.867 152 L CB -0.412 41.669 42.059 0.038 0.000 1.097 152 L HN -0.198 nan 8.230 nan 0.000 0.485 153 A N 0.209 123.014 122.820 -0.026 0.000 2.462 153 A HA 0.009 4.331 4.320 0.003 0.000 0.243 153 A C 1.003 178.492 177.584 -0.159 0.000 1.076 153 A CA 0.090 52.077 52.037 -0.082 0.000 0.773 153 A CB 0.613 19.561 19.000 -0.087 0.000 1.010 153 A HN 0.352 nan 8.150 nan 0.000 0.493 154 Q N 1.338 121.002 119.800 -0.227 0.000 2.339 154 Q HA 0.249 4.591 4.340 0.003 0.000 0.205 154 Q C 0.647 176.221 176.000 -0.710 0.000 0.925 154 Q CA 0.870 56.493 55.803 -0.300 0.000 0.898 154 Q CB 0.298 28.933 28.738 -0.172 0.000 1.013 154 Q HN 0.939 nan 8.270 nan 0.000 0.504 155 G N 1.009 109.242 108.800 -0.945 0.000 2.706 155 G HA2 0.545 4.507 3.960 0.003 0.000 0.297 155 G HA3 0.545 4.507 3.960 0.003 0.000 0.297 155 G C -1.260 173.088 174.900 -0.919 0.000 1.403 155 G CA -0.718 43.270 45.100 -1.852 0.000 0.954 155 G HN 0.291 nan 8.290 nan 0.000 0.500 156 I N -1.300 118.942 120.570 -0.546 0.000 2.730 156 I HA 0.815 4.987 4.170 0.003 0.000 0.298 156 I C -0.107 176.093 176.117 0.138 0.000 1.089 156 I CA -1.081 60.150 61.300 -0.115 0.000 1.041 156 I CB 2.864 40.817 38.000 -0.077 0.000 1.235 156 I HN 0.463 nan 8.210 nan 0.000 0.423 157 T N 1.226 115.888 114.554 0.180 0.000 3.427 157 T HA 0.506 4.858 4.350 0.003 0.000 0.306 157 T C -2.521 172.261 174.700 0.136 0.000 1.733 157 T CA -1.475 60.776 62.100 0.251 0.000 1.599 157 T CB -0.015 69.076 68.868 0.373 0.000 0.964 157 T HN 0.539 nan 8.240 nan 0.000 0.701 158 P HA 0.304 nan 4.420 nan 0.000 0.282 158 P C -0.398 176.920 177.300 0.030 0.000 1.259 158 P CA -0.544 62.569 63.100 0.022 0.000 0.826 158 P CB 1.356 33.039 31.700 -0.028 0.000 1.064 159 N N 0.792 119.510 118.700 0.031 0.000 2.448 159 N HA 0.232 4.974 4.740 0.003 0.000 0.274 159 N C 1.275 176.812 175.510 0.044 0.000 1.239 159 N CA -0.879 52.194 53.050 0.038 0.000 0.982 159 N CB 0.901 39.424 38.487 0.059 0.000 1.199 159 N HN 0.177 nan 8.380 nan 0.000 0.576 160 I N -0.819 119.784 120.570 0.056 0.000 2.118 160 I HA -0.294 3.878 4.170 0.003 0.000 0.241 160 I C 2.227 178.396 176.117 0.085 0.000 1.070 160 I CA 1.598 62.932 61.300 0.058 0.000 1.327 160 I CB -0.435 37.602 38.000 0.060 0.000 1.034 160 I HN 0.524 nan 8.210 nan 0.000 0.405 161 F N 2.087 122.027 119.950 -0.016 0.000 2.095 161 F HA -0.249 4.280 4.527 0.003 0.000 0.298 161 F C 2.428 178.214 175.800 -0.023 0.000 1.104 161 F CA 1.930 59.921 58.000 -0.016 0.000 1.232 161 F CB -0.452 38.541 39.000 -0.012 0.000 0.987 161 F HN 0.084 nan 8.300 nan 0.000 0.475 162 E N -0.044 120.054 120.200 -0.171 0.000 2.150 162 E HA -0.207 4.145 4.350 0.003 0.000 0.193 162 E C 2.086 178.538 176.600 -0.246 0.000 0.985 162 E CA 1.190 57.408 56.400 -0.303 0.000 0.814 162 E CB -0.447 29.172 29.700 -0.134 0.000 0.752 162 E HN 0.399 nan 8.360 nan 0.000 0.466 163 L N 1.668 122.809 121.223 -0.136 0.000 2.093 163 L HA -0.155 4.187 4.340 0.003 0.000 0.208 163 L C 1.839 178.637 176.870 -0.120 0.000 1.085 163 L CA 1.784 56.565 54.840 -0.099 0.000 0.755 163 L CB -0.165 41.869 42.059 -0.042 0.000 0.904 163 L HN 0.024 nan 8.230 nan 0.000 0.435 164 E N -0.579 119.535 120.200 -0.142 0.000 2.072 164 E HA -0.180 4.172 4.350 0.003 0.000 0.190 164 E C 2.199 178.685 176.600 -0.189 0.000 0.982 164 E CA 1.051 57.373 56.400 -0.129 0.000 0.803 164 E CB -0.054 29.598 29.700 -0.081 0.000 0.755 164 E HN 0.403 nan 8.360 nan 0.000 0.453 165 I N 1.251 121.616 120.570 -0.341 0.000 2.127 165 I HA -0.252 3.920 4.170 0.003 0.000 0.241 165 I C 2.368 178.367 176.117 -0.196 0.000 1.075 165 I CA 1.102 62.202 61.300 -0.332 0.000 1.334 165 I CB -0.939 36.746 38.000 -0.526 0.000 1.040 165 I HN 0.178 nan 8.210 nan 0.000 0.405 166 L N 0.536 121.646 121.223 -0.189 0.000 2.042 166 L HA -0.197 4.145 4.340 0.003 0.000 0.210 166 L C 2.690 179.510 176.870 -0.083 0.000 1.076 166 L CA 2.584 57.351 54.840 -0.122 0.000 0.749 166 L CB -2.083 39.902 42.059 -0.124 0.000 0.893 166 L HN 0.439 nan 8.230 nan 0.000 0.432 167 T N -4.391 110.114 114.554 -0.082 0.000 3.057 167 T HA 0.207 4.559 4.350 0.003 0.000 0.254 167 T C 1.505 176.175 174.700 -0.050 0.000 1.094 167 T CA 0.646 62.713 62.100 -0.056 0.000 1.088 167 T CB 0.174 69.014 68.868 -0.046 0.000 0.934 167 T HN 0.416 nan 8.240 nan 0.000 0.497 168 G N 1.569 110.331 108.800 -0.063 0.000 2.168 168 G HA2 -0.268 3.693 3.960 0.003 0.000 0.257 168 G HA3 -0.268 3.693 3.960 0.003 0.000 0.257 168 G C -0.054 174.827 174.900 -0.033 0.000 0.997 168 G CA 0.584 45.655 45.100 -0.048 0.000 0.708 168 G HN 0.697 nan 8.290 nan 0.000 0.520 169 K N -0.120 120.260 120.400 -0.034 0.000 2.185 169 K HA 0.453 4.774 4.320 0.003 0.000 0.240 169 K C -0.067 176.524 176.600 -0.015 0.000 0.983 169 K CA -0.996 55.279 56.287 -0.021 0.000 0.873 169 K CB 0.716 33.204 32.500 -0.019 0.000 1.118 169 K HN 0.082 nan 8.250 nan 0.000 0.441 170 N N 0.735 119.432 118.700 -0.006 0.000 2.455 170 N HA 0.163 4.905 4.740 0.003 0.000 0.280 170 N C -0.824 174.687 175.510 0.002 0.000 1.055 170 N CA -0.150 52.901 53.050 0.002 0.000 0.961 170 N CB 1.068 39.559 38.487 0.006 0.000 1.121 170 N HN 0.483 nan 8.380 nan 0.000 0.476 171 C N 2.523 121.827 119.300 0.007 0.000 2.975 171 C HA 0.317 4.779 4.460 0.003 0.000 0.234 171 C C 0.859 175.857 174.990 0.013 0.000 1.666 171 C CA -0.714 58.309 59.018 0.007 0.000 1.534 171 C CB -0.897 26.845 27.740 0.004 0.000 2.642 171 C HN 0.464 nan 8.230 nan 0.000 0.516 172 R N 2.244 122.751 120.500 0.012 0.000 2.893 172 R HA 0.271 4.613 4.340 0.003 0.000 0.317 172 R C -0.459 175.845 176.300 0.007 0.000 1.239 172 R CA 0.260 56.368 56.100 0.012 0.000 1.128 172 R CB -0.426 29.883 30.300 0.014 0.000 1.377 172 R HN 0.924 nan 8.270 nan 0.000 0.583 173 D N -3.388 117.015 120.400 0.005 0.000 2.720 173 D HA 0.011 4.653 4.640 0.003 0.000 0.239 173 D C 0.515 176.815 176.300 0.001 0.000 1.218 173 D CA -0.797 53.204 54.000 0.002 0.000 0.748 173 D CB 0.450 41.251 40.800 0.001 0.000 1.387 173 D HN -0.168 nan 8.370 nan 0.000 0.438 174 L N 0.478 121.701 121.223 -0.001 0.000 1.978 174 L HA -0.226 4.116 4.340 0.003 0.000 0.218 174 L C 1.206 178.076 176.870 0.001 0.000 1.075 174 L CA 2.167 57.006 54.840 -0.002 0.000 0.767 174 L CB -0.354 41.702 42.059 -0.005 0.000 0.890 174 L HN 0.581 nan 8.230 nan 0.000 0.434 175 D N -0.723 119.677 120.400 0.000 0.000 2.133 175 D HA -0.172 4.470 4.640 0.003 0.000 0.195 175 D C 2.275 178.576 176.300 0.003 0.000 0.997 175 D CA 1.656 55.657 54.000 0.001 0.000 0.840 175 D CB -0.102 40.699 40.800 0.001 0.000 0.947 175 D HN 0.306 nan 8.370 nan 0.000 0.452 176 S N 0.567 116.268 115.700 0.002 0.000 2.355 176 S HA -0.102 4.370 4.470 0.003 0.000 0.222 176 S C 2.161 176.762 174.600 0.003 0.000 1.031 176 S CA 1.075 59.276 58.200 0.002 0.000 0.993 176 S CB -0.230 62.971 63.200 0.002 0.000 0.859 176 S HN 0.379 nan 8.310 nan 0.000 0.453 177 A N 1.645 124.468 122.820 0.004 0.000 1.883 177 A HA -0.087 4.235 4.320 0.003 0.000 0.217 177 A C 2.079 179.668 177.584 0.009 0.000 1.186 177 A CA 1.339 53.379 52.037 0.006 0.000 0.624 177 A CB -0.801 18.203 19.000 0.007 0.000 0.822 177 A HN 0.483 nan 8.150 nan 0.000 0.444 178 I N -0.338 120.238 120.570 0.009 0.000 2.179 178 I HA -0.300 3.872 4.170 0.003 0.000 0.242 178 I C 3.030 179.154 176.117 0.013 0.000 1.088 178 I CA 1.082 62.390 61.300 0.014 0.000 1.357 178 I CB -0.520 37.487 38.000 0.011 0.000 1.051 178 I HN 0.378 nan 8.210 nan 0.000 0.409 179 A N 0.975 123.799 122.820 0.007 0.000 1.892 179 A HA -0.261 4.060 4.320 0.003 0.000 0.218 179 A C 2.560 180.146 177.584 0.003 0.000 1.188 179 A CA 2.320 54.361 52.037 0.005 0.000 0.631 179 A CB -0.985 18.016 19.000 0.002 0.000 0.822 179 A HN 0.464 nan 8.150 nan 0.000 0.447 180 A N -0.337 122.484 122.820 0.000 0.000 1.877 180 A HA 0.139 4.461 4.320 0.003 0.000 0.216 180 A C 2.553 180.136 177.584 -0.002 0.000 1.186 180 A CA 2.347 54.381 52.037 -0.005 0.000 0.620 180 A CB -1.149 17.844 19.000 -0.011 0.000 0.822 180 A HN 1.163 nan 8.150 nan 0.000 0.443 181 A N -0.253 122.572 122.820 0.008 0.000 1.883 181 A HA -0.185 4.136 4.320 0.003 0.000 0.217 181 A C 2.106 179.702 177.584 0.020 0.000 1.186 181 A CA 1.880 53.928 52.037 0.019 0.000 0.624 181 A CB -0.441 18.581 19.000 0.038 0.000 0.822 181 A HN 0.384 nan 8.150 nan 0.000 0.444 182 K N 0.545 120.958 120.400 0.020 0.000 2.113 182 K HA -0.156 4.165 4.320 0.003 0.000 0.208 182 K C 2.369 178.975 176.600 0.010 0.000 1.047 182 K CA 1.690 57.989 56.287 0.019 0.000 0.928 182 K CB -0.692 31.817 32.500 0.016 0.000 0.716 182 K HN 0.711 nan 8.250 nan 0.000 0.446 183 S N 0.869 116.571 115.700 0.003 0.000 2.442 183 S HA -0.075 4.397 4.470 0.003 0.000 0.236 183 S C 2.014 176.609 174.600 -0.007 0.000 1.007 183 S CA 0.760 58.958 58.200 -0.003 0.000 0.965 183 S CB -0.376 62.820 63.200 -0.007 0.000 0.773 183 S HN 0.232 nan 8.310 nan 0.000 0.504 184 L N 0.497 121.716 121.223 -0.008 0.000 2.418 184 L HA 0.305 4.647 4.340 0.003 0.000 0.218 184 L C 0.785 177.645 176.870 -0.016 0.000 1.125 184 L CA -0.044 54.786 54.840 -0.016 0.000 0.835 184 L CB -0.372 41.674 42.059 -0.021 0.000 0.953 184 L HN 0.268 nan 8.230 nan 0.000 0.454 185 L N -0.118 121.102 121.223 -0.005 0.000 2.483 185 L HA 0.059 4.401 4.340 0.003 0.000 0.275 185 L C 0.638 177.503 176.870 -0.007 0.000 1.220 185 L CA 0.356 55.194 54.840 -0.003 0.000 0.833 185 L CB 0.566 42.635 42.059 0.017 0.000 1.102 185 L HN 0.262 nan 8.230 nan 0.000 0.490 186 S N -1.020 114.674 115.700 -0.010 0.000 2.755 186 S HA 0.210 4.681 4.470 0.003 0.000 0.286 186 S C -0.018 174.578 174.600 -0.007 0.000 1.207 186 S CA -0.805 57.389 58.200 -0.009 0.000 0.892 186 S CB 1.026 64.216 63.200 -0.016 0.000 1.240 186 S HN 0.555 nan 8.310 nan 0.000 0.525 187 D N 0.909 121.305 120.400 -0.007 0.000 2.312 187 D HA 0.090 4.732 4.640 0.003 0.000 0.211 187 D C 1.264 177.559 176.300 -0.009 0.000 0.964 187 D CA 1.412 55.410 54.000 -0.003 0.000 0.877 187 D CB -0.141 40.658 40.800 -0.003 0.000 0.924 187 D HN 0.585 nan 8.370 nan 0.000 0.515 188 T N 0.386 114.928 114.554 -0.020 0.000 3.004 188 T HA 0.054 4.406 4.350 0.003 0.000 0.243 188 T C 0.767 175.430 174.700 -0.061 0.000 1.020 188 T CA -0.299 61.782 62.100 -0.032 0.000 1.145 188 T CB 0.553 69.402 68.868 -0.031 0.000 0.876 188 T HN -0.018 nan 8.240 nan 0.000 0.449 189 L N 3.383 124.565 121.223 -0.068 0.000 2.363 189 L HA 0.266 4.608 4.340 0.003 0.000 0.286 189 L C 0.694 177.512 176.870 -0.087 0.000 1.106 189 L CA 0.276 55.047 54.840 -0.115 0.000 0.859 189 L CB 0.481 42.486 42.059 -0.090 0.000 1.223 189 L HN -0.006 nan 8.230 nan 0.000 0.446 190 K N 5.242 125.567 120.400 -0.125 0.000 2.262 190 K HA 0.118 4.440 4.320 0.003 0.000 0.200 190 K C 0.058 176.751 176.600 0.155 0.000 1.049 190 K CA 0.665 56.963 56.287 0.018 0.000 0.979 190 K CB 0.401 32.962 32.500 0.101 0.000 0.773 190 K HN 0.701 nan 8.250 nan 0.000 0.474 191 W N -1.154 120.161 121.300 0.025 0.000 3.213 191 W HA 0.547 5.210 4.660 0.004 0.000 0.318 191 W C -1.405 175.134 176.519 0.034 0.000 1.248 191 W CA -1.010 56.352 57.345 0.028 0.000 1.187 191 W CB 0.737 30.216 29.460 0.031 0.000 1.403 191 W HN -0.443 nan 8.180 nan 0.000 0.556 192 V N 2.446 122.612 119.914 0.420 0.000 2.483 192 V HA 0.357 4.479 4.120 0.003 0.000 0.297 192 V C -0.550 175.758 176.094 0.357 0.000 1.027 192 V CA -0.819 61.661 62.300 0.301 0.000 0.855 192 V CB 1.668 33.570 31.823 0.132 0.000 0.995 192 V HN 0.396 nan 8.190 nan 0.000 0.424 193 V N 5.854 126.015 119.914 0.413 0.000 2.293 193 V HA 0.387 4.508 4.120 0.003 0.000 0.275 193 V C -0.082 176.123 176.094 0.185 0.000 1.021 193 V CA -0.509 61.965 62.300 0.291 0.000 0.815 193 V CB 1.699 33.739 31.823 0.362 0.000 1.025 193 V HN 0.629 nan 8.190 nan 0.000 0.448 194 V N 6.246 126.223 119.914 0.105 0.000 2.427 194 V HA 0.834 4.956 4.120 0.003 0.000 0.286 194 V C 0.250 176.350 176.094 0.011 0.000 1.034 194 V CA 0.218 62.551 62.300 0.054 0.000 0.893 194 V CB 2.038 33.884 31.823 0.039 0.000 0.982 194 V HN 1.001 nan 8.190 nan 0.000 0.452 195 T N 2.822 117.366 114.554 -0.016 0.000 2.907 195 T HA 0.800 5.152 4.350 0.003 0.000 0.292 195 T C -0.511 174.166 174.700 -0.039 0.000 1.043 195 T CA -0.202 61.861 62.100 -0.062 0.000 1.003 195 T CB 1.720 70.498 68.868 -0.151 0.000 1.084 195 T HN 1.300 nan 8.240 nan 0.000 0.483 196 S N 0.474 116.149 115.700 -0.043 0.000 2.677 196 S HA 0.697 5.169 4.470 0.003 0.000 0.283 196 S C -0.455 174.126 174.600 -0.032 0.000 1.159 196 S CA -0.947 57.239 58.200 -0.024 0.000 1.001 196 S CB 1.102 64.295 63.200 -0.011 0.000 1.032 196 S HN 1.352 nan 8.310 nan 0.000 0.487 197 A N 2.835 125.638 122.820 -0.029 0.000 2.310 197 A HA 0.658 4.980 4.320 0.003 0.000 0.300 197 A C 0.246 177.817 177.584 -0.022 0.000 1.269 197 A CA -0.571 51.449 52.037 -0.029 0.000 0.909 197 A CB 0.026 19.007 19.000 -0.032 0.000 1.144 197 A HN 0.829 nan 8.150 nan 0.000 0.540 198 S N 2.450 118.138 115.700 -0.019 0.000 2.404 198 S HA 0.512 4.984 4.470 0.003 0.000 0.309 198 S C 0.867 175.457 174.600 -0.016 0.000 1.076 198 S CA -0.134 58.056 58.200 -0.016 0.000 1.095 198 S CB 0.997 64.189 63.200 -0.014 0.000 0.972 198 S HN 1.010 nan 8.310 nan 0.000 0.484 203 N N 3.498 122.194 118.700 -0.007 0.000 2.617 203 N HA 0.189 4.931 4.740 0.003 0.000 0.263 203 N C -1.141 174.367 175.510 -0.003 0.000 1.074 203 N CA -0.464 52.584 53.050 -0.004 0.000 0.841 203 N CB 1.128 39.616 38.487 0.000 0.000 1.221 203 N HN 0.355 nan 8.380 nan 0.000 0.529 204 Q N 1.336 121.132 119.800 -0.006 0.000 2.330 204 Q HA -0.012 4.330 4.340 0.003 0.000 0.279 204 Q C -0.172 175.829 176.000 0.001 0.000 1.024 204 Q CA 0.650 56.449 55.803 -0.008 0.000 0.900 204 Q CB 1.198 29.928 28.738 -0.014 0.000 1.221 204 Q HN 0.514 nan 8.270 nan 0.000 0.396 205 E N 2.932 123.131 120.200 -0.002 0.000 2.197 205 E HA 0.178 4.530 4.350 0.003 0.000 0.281 205 E C -0.823 175.774 176.600 -0.005 0.000 0.995 205 E CA -0.657 55.745 56.400 0.004 0.000 0.808 205 E CB 0.737 30.436 29.700 -0.002 0.000 1.093 205 E HN 0.407 nan 8.360 nan 0.000 0.394 206 M N 4.004 123.607 119.600 0.005 0.000 2.111 206 M HA 0.188 4.670 4.480 0.003 0.000 0.351 206 M C -0.722 175.542 176.300 -0.060 0.000 1.214 206 M CA 0.018 55.305 55.300 -0.021 0.000 1.120 206 M CB 0.734 33.342 32.600 0.013 0.000 1.443 206 M HN 0.536 nan 8.290 nan 0.000 0.429 207 Q N 2.045 121.809 119.800 -0.061 0.000 2.274 207 Q HA 0.590 4.931 4.340 0.003 0.000 0.256 207 Q C -0.796 175.156 176.000 -0.081 0.000 0.927 207 Q CA -0.344 55.417 55.803 -0.070 0.000 0.939 207 Q CB 1.923 30.635 28.738 -0.044 0.000 1.201 207 Q HN 0.425 nan 8.270 nan 0.000 0.426 208 V N 2.985 122.842 119.914 -0.095 0.000 2.656 208 V HA 0.461 4.582 4.120 0.003 0.000 0.307 208 V C -0.662 175.404 176.094 -0.047 0.000 1.051 208 V CA -0.808 61.446 62.300 -0.077 0.000 0.893 208 V CB 2.175 33.940 31.823 -0.097 0.000 0.999 208 V HN 0.469 nan 8.190 nan 0.000 0.426 209 V N 4.839 124.744 119.914 -0.014 0.000 2.443 209 V HA 0.420 4.542 4.120 0.003 0.000 0.293 209 V C -0.334 175.779 176.094 0.032 0.000 1.021 209 V CA -0.625 61.675 62.300 0.001 0.000 0.848 209 V CB 1.923 33.749 31.823 0.006 0.000 0.998 209 V HN 0.614 nan 8.190 nan 0.000 0.424 210 V N 5.953 125.881 119.914 0.023 0.000 2.364 210 V HA 0.455 4.576 4.120 0.003 0.000 0.272 210 V C -0.042 176.085 176.094 0.054 0.000 1.036 210 V CA -0.412 61.911 62.300 0.040 0.000 0.880 210 V CB 1.529 33.345 31.823 -0.011 0.000 0.991 210 V HN 0.603 nan 8.190 nan 0.000 0.460 211 V N 4.911 124.888 119.914 0.105 0.000 2.448 211 V HA 0.730 4.852 4.120 0.003 0.000 0.295 211 V C 0.302 176.482 176.094 0.145 0.000 1.025 211 V CA -0.250 62.111 62.300 0.100 0.000 0.859 211 V CB 1.978 33.853 31.823 0.086 0.000 0.988 211 V HN 1.030 nan 8.190 nan 0.000 0.431 212 T N 1.311 115.930 114.554 0.108 0.000 2.742 212 T HA 0.722 5.074 4.350 0.003 0.000 0.282 212 T C 1.059 175.806 174.700 0.078 0.000 1.025 212 T CA 0.033 62.207 62.100 0.123 0.000 1.020 212 T CB 1.957 70.893 68.868 0.114 0.000 1.317 212 T HN 0.629 nan 8.240 nan 0.000 0.538 213 A N 0.059 122.921 122.820 0.071 0.000 1.930 213 A HA 0.054 4.376 4.320 0.003 0.000 0.217 213 A C 1.679 179.285 177.584 0.036 0.000 1.175 213 A CA 1.448 53.513 52.037 0.047 0.000 0.627 213 A CB -0.748 18.277 19.000 0.041 0.000 0.815 213 A HN 0.849 nan 8.150 nan 0.000 0.443 214 D N -0.979 119.443 120.400 0.037 0.000 2.407 214 D HA 0.122 4.764 4.640 0.003 0.000 0.208 214 D C 0.321 176.635 176.300 0.022 0.000 1.083 214 D CA 0.977 54.993 54.000 0.026 0.000 0.844 214 D CB 0.468 41.282 40.800 0.024 0.000 0.967 214 D HN 0.502 nan 8.370 nan 0.000 0.506 215 S N -0.737 114.979 115.700 0.027 0.000 2.607 215 S HA 0.627 5.099 4.470 0.003 0.000 0.273 215 S C -0.986 173.626 174.600 0.021 0.000 1.148 215 S CA -0.747 57.464 58.200 0.018 0.000 0.833 215 S CB 2.632 65.838 63.200 0.011 0.000 1.130 215 S HN -0.185 nan 8.310 nan 0.000 0.470 216 V N 2.362 122.282 119.914 0.011 0.000 2.524 216 V HA 0.590 4.712 4.120 0.003 0.000 0.297 216 V C -1.239 174.853 176.094 -0.004 0.000 1.035 216 V CA -0.633 61.673 62.300 0.009 0.000 0.867 216 V CB 1.535 33.363 31.823 0.008 0.000 1.004 216 V HN 0.917 nan 8.190 nan 0.000 0.426 217 N N 2.502 121.196 118.700 -0.009 0.000 2.272 217 N HA 0.776 5.517 4.740 0.003 0.000 0.305 217 N C -0.839 174.652 175.510 -0.032 0.000 1.103 217 N CA -0.406 52.628 53.050 -0.026 0.000 0.791 217 N CB 2.764 41.229 38.487 -0.035 0.000 1.356 217 N HN 0.576 nan 8.380 nan 0.000 0.486 218 V N -1.095 118.791 119.914 -0.048 0.000 2.735 218 V HA 0.725 4.847 4.120 0.003 0.000 0.310 218 V C -0.290 175.747 176.094 -0.096 0.000 1.061 218 V CA -0.753 61.511 62.300 -0.059 0.000 0.913 218 V CB 1.655 33.448 31.823 -0.050 0.000 1.005 218 V HN 0.507 nan 8.190 nan 0.000 0.428 219 I N 2.741 123.238 120.570 -0.122 0.000 2.689 219 I HA 0.697 4.869 4.170 0.003 0.000 0.299 219 I C -0.324 175.643 176.117 -0.250 0.000 1.059 219 I CA -0.443 60.733 61.300 -0.206 0.000 1.055 219 I CB 2.351 40.219 38.000 -0.219 0.000 1.243 219 I HN 0.814 nan 8.210 nan 0.000 0.425 220 S N 4.459 119.984 115.700 -0.292 0.000 2.779 220 S HA 0.500 4.972 4.470 0.003 0.000 0.293 220 S C -1.173 173.338 174.600 -0.148 0.000 1.150 220 S CA -0.597 57.482 58.200 -0.203 0.000 1.057 220 S CB 0.261 63.409 63.200 -0.087 0.000 1.021 220 S HN 0.527 nan 8.310 nan 0.000 0.485 221 H N 1.552 120.636 119.070 0.024 0.000 2.529 221 H HA 0.548 5.106 4.556 0.003 0.000 0.348 221 H C -0.201 175.132 175.328 0.010 0.000 1.152 221 H CA -0.647 55.419 56.048 0.030 0.000 1.202 221 H CB 1.866 31.650 29.762 0.036 0.000 1.562 221 H HN 0.528 nan 8.280 nan 0.000 0.515 222 S N 1.562 117.350 115.700 0.147 0.000 2.508 222 S HA 0.558 5.030 4.470 0.003 0.000 0.284 222 S C -0.114 174.518 174.600 0.053 0.000 1.192 222 S CA -0.640 57.603 58.200 0.071 0.000 1.070 222 S CB 0.682 63.911 63.200 0.048 0.000 1.004 222 S HN 0.638 nan 8.310 nan 0.000 0.493 223 R N 3.058 123.577 120.500 0.032 0.000 2.673 223 R HA 0.594 4.936 4.340 0.003 0.000 0.281 223 R C -1.573 174.729 176.300 0.004 0.000 0.991 223 R CA -0.655 55.455 56.100 0.016 0.000 0.896 223 R CB 1.571 31.881 30.300 0.016 0.000 1.201 223 R HN 0.533 nan 8.270 nan 0.000 0.457 224 V N 3.850 123.763 119.914 -0.001 0.000 2.614 224 V HA 0.138 4.260 4.120 0.003 0.000 0.291 224 V C 0.505 176.591 176.094 -0.013 0.000 1.049 224 V CA -0.279 62.017 62.300 -0.007 0.000 1.038 224 V CB 1.165 32.983 31.823 -0.008 0.000 0.980 224 V HN 0.696 nan 8.190 nan 0.000 0.481 225 K N 2.641 123.031 120.400 -0.017 0.000 2.448 225 K HA 0.292 4.614 4.320 0.003 0.000 0.278 225 K C -0.199 176.384 176.600 -0.029 0.000 1.009 225 K CA 0.348 56.620 56.287 -0.025 0.000 0.995 225 K CB 0.309 32.794 32.500 -0.026 0.000 0.917 225 K HN 0.942 nan 8.250 nan 0.000 0.481 226 T N 2.607 117.139 114.554 -0.038 0.000 2.843 226 T HA 0.146 4.498 4.350 0.003 0.000 0.302 226 T C -0.621 174.039 174.700 -0.068 0.000 1.232 226 T CA -0.844 61.230 62.100 -0.043 0.000 1.009 226 T CB 1.391 70.240 68.868 -0.032 0.000 1.254 226 T HN 0.509 nan 8.240 nan 0.000 0.504 227 D N 0.503 120.855 120.400 -0.080 0.000 2.360 227 D HA 0.208 4.850 4.640 0.003 0.000 0.210 227 D C 0.660 176.872 176.300 -0.147 0.000 1.047 227 D CA 0.109 54.033 54.000 -0.128 0.000 0.854 227 D CB 0.092 40.813 40.800 -0.131 0.000 0.936 227 D HN 0.355 nan 8.370 nan 0.000 0.514 228 L N 1.586 122.755 121.223 -0.090 0.000 2.578 228 L HA -0.061 4.280 4.340 0.003 0.000 0.279 228 L C 0.959 177.775 176.870 -0.090 0.000 1.227 228 L CA 0.536 55.337 54.840 -0.066 0.000 0.900 228 L CB 0.323 42.369 42.059 -0.022 0.000 1.144 228 L HN -0.270 nan 8.230 nan 0.000 0.496 229 K N 1.746 122.098 120.400 -0.080 0.000 2.211 229 K HA 0.507 4.829 4.320 0.003 0.000 0.237 229 K C 0.891 177.490 176.600 -0.001 0.000 1.002 229 K CA 0.008 56.251 56.287 -0.073 0.000 0.885 229 K CB 1.383 33.838 32.500 -0.075 0.000 1.136 229 K HN 0.740 nan 8.250 nan 0.000 0.448 230 G N -0.026 108.787 108.800 0.023 0.000 2.205 230 G HA2 -0.360 3.602 3.960 0.003 0.000 0.261 230 G HA3 -0.360 3.602 3.960 0.003 0.000 0.261 230 G C 1.021 175.961 174.900 0.067 0.000 0.980 230 G CA 1.322 46.454 45.100 0.052 0.000 0.632 230 G HN 0.637 nan 8.290 nan 0.000 0.533 231 T N -1.641 112.946 114.554 0.054 0.000 2.833 231 T HA 0.120 4.472 4.350 0.003 0.000 0.269 231 T C 2.464 177.240 174.700 0.126 0.000 1.054 231 T CA 1.942 64.087 62.100 0.075 0.000 1.135 231 T CB -0.639 68.255 68.868 0.044 0.000 0.869 231 T HN 1.264 nan 8.240 nan 0.000 0.466 232 G N 1.549 110.417 108.800 0.113 0.000 2.402 232 G HA2 -0.137 3.825 3.960 0.003 0.000 0.216 232 G HA3 -0.137 3.825 3.960 0.003 0.000 0.216 232 G C 1.360 176.398 174.900 0.230 0.000 1.162 232 G CA 0.847 46.048 45.100 0.168 0.000 0.777 232 G HN 0.495 nan 8.290 nan 0.000 0.539 233 D N 0.352 120.852 120.400 0.167 0.000 2.144 233 D HA -0.070 4.572 4.640 0.003 0.000 0.200 233 D C 2.388 178.772 176.300 0.140 0.000 0.978 233 D CA 0.227 54.319 54.000 0.154 0.000 0.833 233 D CB -0.155 40.719 40.800 0.124 0.000 0.961 233 D HN 0.257 nan 8.370 nan 0.000 0.470 234 L N 0.017 121.321 121.223 0.135 0.000 2.056 234 L HA -0.150 4.192 4.340 0.003 0.000 0.207 234 L C 2.336 179.282 176.870 0.128 0.000 1.078 234 L CA 0.937 55.842 54.840 0.109 0.000 0.749 234 L CB -0.240 41.879 42.059 0.099 0.000 0.901 234 L HN -0.075 nan 8.230 nan 0.000 0.433 235 F N 0.386 120.365 119.950 0.048 0.000 2.095 235 F HA -0.307 4.222 4.527 0.003 0.000 0.298 235 F C 2.527 178.364 175.800 0.062 0.000 1.104 235 F CA 1.983 60.013 58.000 0.051 0.000 1.232 235 F CB -0.808 38.228 39.000 0.061 0.000 0.987 235 F HN 0.126 nan 8.300 nan 0.000 0.475 236 C N 0.682 120.001 119.300 0.032 0.000 2.429 236 C HA -0.088 4.374 4.460 0.003 0.000 0.277 236 C C 3.186 178.128 174.990 -0.079 0.000 1.262 236 C CA 1.118 60.103 59.018 -0.055 0.000 1.733 236 C CB -1.870 25.953 27.740 0.139 0.000 2.010 236 C HN 0.681 nan 8.230 nan 0.000 0.483 237 A N -0.342 122.467 122.820 -0.018 0.000 1.883 237 A HA -0.232 4.090 4.320 0.003 0.000 0.217 237 A C 2.165 179.709 177.584 -0.067 0.000 1.186 237 A CA 1.664 53.691 52.037 -0.017 0.000 0.624 237 A CB -0.583 18.424 19.000 0.011 0.000 0.822 237 A HN 0.612 nan 8.150 nan 0.000 0.444 238 Q N -1.120 118.616 119.800 -0.106 0.000 2.224 238 Q HA -0.088 4.254 4.340 0.003 0.000 0.203 238 Q C 2.038 177.918 176.000 -0.201 0.000 0.970 238 Q CA 1.138 56.863 55.803 -0.130 0.000 0.865 238 Q CB -0.403 28.269 28.738 -0.109 0.000 0.922 238 Q HN 0.609 nan 8.270 nan 0.000 0.445 239 L N 0.250 121.272 121.223 -0.335 0.000 2.005 239 L HA -0.107 4.235 4.340 0.003 0.000 0.207 239 L C 2.114 178.884 176.870 -0.166 0.000 1.072 239 L CA 1.343 55.968 54.840 -0.359 0.000 0.744 239 L CB -0.824 40.898 42.059 -0.562 0.000 0.895 239 L HN 0.136 nan 8.230 nan 0.000 0.433 240 I N -0.833 119.683 120.570 -0.089 0.000 2.286 240 I HA -0.239 3.933 4.170 0.003 0.000 0.248 240 I C 2.373 178.474 176.117 -0.025 0.000 1.115 240 I CA 1.531 62.827 61.300 -0.008 0.000 1.392 240 I CB -0.468 37.551 38.000 0.032 0.000 1.065 240 I HN 0.289 nan 8.210 nan 0.000 0.418 241 S N 0.445 116.115 115.700 -0.049 0.000 2.356 241 S HA -0.096 4.376 4.470 0.003 0.000 0.223 241 S C 2.059 176.629 174.600 -0.050 0.000 1.032 241 S CA 1.207 59.380 58.200 -0.045 0.000 1.005 241 S CB -1.059 62.111 63.200 -0.050 0.000 0.867 241 S HN 0.679 nan 8.310 nan 0.000 0.449 242 G N 1.827 110.583 108.800 -0.072 0.000 2.446 242 G HA2 -0.152 3.810 3.960 0.003 0.000 0.217 242 G HA3 -0.152 3.810 3.960 0.003 0.000 0.217 242 G C 1.338 176.203 174.900 -0.058 0.000 1.168 242 G CA 0.700 45.758 45.100 -0.070 0.000 0.771 242 G HN 0.431 nan 8.290 nan 0.000 0.551 243 L N -0.073 121.114 121.223 -0.059 0.000 2.046 243 L HA 0.012 4.354 4.340 0.003 0.000 0.208 243 L C 2.798 179.662 176.870 -0.010 0.000 1.077 243 L CA 0.589 55.407 54.840 -0.036 0.000 0.747 243 L CB -0.406 41.648 42.059 -0.009 0.000 0.896 243 L HN 0.164 nan 8.230 nan 0.000 0.432 244 L N -0.340 120.880 121.223 -0.006 0.000 2.465 244 L HA -0.129 4.213 4.340 0.003 0.000 0.224 244 L C 1.539 178.403 176.870 -0.010 0.000 1.145 244 L CA 0.958 55.797 54.840 -0.001 0.000 0.834 244 L CB -0.229 41.828 42.059 -0.002 0.000 0.944 244 L HN 0.233 nan 8.230 nan 0.000 0.451 245 K N -0.335 120.054 120.400 -0.018 0.000 2.493 245 K HA 0.249 4.571 4.320 0.003 0.000 0.207 245 K C 1.077 177.666 176.600 -0.018 0.000 1.033 245 K CA 0.456 56.732 56.287 -0.019 0.000 1.161 245 K CB 0.747 33.232 32.500 -0.025 0.000 0.873 245 K HN 0.260 nan 8.250 nan 0.000 0.491 246 G N 1.243 110.034 108.800 -0.015 0.000 2.241 246 G HA2 -0.246 3.716 3.960 0.003 0.000 0.244 246 G HA3 -0.246 3.716 3.960 0.003 0.000 0.244 246 G C 0.005 174.893 174.900 -0.020 0.000 0.998 246 G CA -0.248 44.844 45.100 -0.013 0.000 0.621 246 G HN 0.137 nan 8.290 nan 0.000 0.519 247 K N 1.580 121.963 120.400 -0.028 0.000 2.489 247 K HA 0.533 4.855 4.320 0.003 0.000 0.278 247 K C 0.909 177.481 176.600 -0.046 0.000 1.000 247 K CA 0.617 56.884 56.287 -0.034 0.000 1.012 247 K CB 0.591 33.066 32.500 -0.042 0.000 0.903 247 K HN 0.854 nan 8.250 nan 0.000 0.485 248 A N 3.542 126.337 122.820 -0.043 0.000 2.386 248 A HA 0.095 4.417 4.320 0.003 0.000 0.248 248 A C 1.707 179.232 177.584 -0.100 0.000 1.082 248 A CA -0.436 51.566 52.037 -0.057 0.000 0.789 248 A CB 0.158 19.134 19.000 -0.039 0.000 1.025 248 A HN 0.857 nan 8.150 nan 0.000 0.490 249 L N 1.214 122.344 121.223 -0.155 0.000 1.976 249 L HA -0.270 4.072 4.340 0.003 0.000 0.223 249 L C 2.594 179.344 176.870 -0.200 0.000 1.081 249 L CA 2.681 57.357 54.840 -0.273 0.000 0.784 249 L CB -0.564 41.276 42.059 -0.364 0.000 0.896 249 L HN 0.934 nan 8.230 nan 0.000 0.438 250 T N -1.300 113.180 114.554 -0.123 0.000 2.788 250 T HA -0.230 4.122 4.350 0.003 0.000 0.268 250 T C 1.384 176.084 174.700 -0.001 0.000 1.044 250 T CA 1.622 63.685 62.100 -0.062 0.000 1.139 250 T CB -0.332 68.505 68.868 -0.051 0.000 0.867 250 T HN 0.452 nan 8.240 nan 0.000 0.454 251 D N 1.203 121.600 120.400 -0.004 0.000 2.117 251 D HA -0.008 4.634 4.640 0.003 0.000 0.198 251 D C 2.246 178.570 176.300 0.040 0.000 0.982 251 D CA 1.218 55.248 54.000 0.049 0.000 0.828 251 D CB -0.361 40.451 40.800 0.020 0.000 0.967 251 D HN 0.327 nan 8.370 nan 0.000 0.464 252 A N -0.147 122.651 122.820 -0.035 0.000 1.933 252 A HA -0.089 4.233 4.320 0.003 0.000 0.218 252 A C 2.501 180.047 177.584 -0.064 0.000 1.175 252 A CA 1.529 53.520 52.037 -0.076 0.000 0.628 252 A CB -0.721 18.195 19.000 -0.139 0.000 0.814 252 A HN 0.225 nan 8.150 nan 0.000 0.444 253 V N -0.575 119.325 119.914 -0.023 0.000 2.307 253 V HA -0.272 3.850 4.120 0.003 0.000 0.245 253 V C 2.435 178.690 176.094 0.270 0.000 1.045 253 V CA 2.121 64.486 62.300 0.109 0.000 1.024 253 V CB -1.011 30.876 31.823 0.105 0.000 0.651 253 V HN 0.812 nan 8.190 nan 0.000 0.449 254 H N 0.520 119.661 119.070 0.118 0.000 2.290 254 H HA -0.195 4.363 4.556 0.003 0.000 0.298 254 H C 2.681 178.118 175.328 0.181 0.000 1.087 254 H CA 2.159 58.322 56.048 0.191 0.000 1.291 254 H CB 0.191 30.020 29.762 0.111 0.000 1.369 254 H HN 0.285 nan 8.280 nan 0.000 0.492 255 R N 0.158 120.645 120.500 -0.023 0.000 2.081 255 R HA -0.093 4.248 4.340 0.003 0.000 0.235 255 R C 2.669 178.934 176.300 -0.060 0.000 1.131 255 R CA 1.039 57.063 56.100 -0.126 0.000 0.960 255 R CB -0.268 29.985 30.300 -0.077 0.000 0.856 255 R HN 0.328 nan 8.270 nan 0.000 0.436 256 A N 0.692 123.510 122.820 -0.004 0.000 1.908 256 A HA -0.117 4.205 4.320 0.003 0.000 0.218 256 A C 2.382 180.089 177.584 0.206 0.000 1.181 256 A CA 1.865 53.901 52.037 -0.003 0.000 0.627 256 A CB -1.180 17.646 19.000 -0.290 0.000 0.818 256 A HN 0.487 nan 8.150 nan 0.000 0.445 257 G N -0.322 108.679 108.800 0.336 0.000 2.402 257 G HA2 -0.121 3.841 3.960 0.003 0.000 0.216 257 G HA3 -0.121 3.841 3.960 0.003 0.000 0.216 257 G C 1.550 176.428 174.900 -0.036 0.000 1.162 257 G CA 0.976 46.256 45.100 0.300 0.000 0.777 257 G HN 0.437 nan 8.290 nan 0.000 0.539 258 L N -0.161 120.943 121.223 -0.199 0.000 2.056 258 L HA -0.017 4.325 4.340 0.003 0.000 0.207 258 L C 2.893 179.681 176.870 -0.137 0.000 1.078 258 L CA 1.147 55.816 54.840 -0.285 0.000 0.749 258 L CB -0.335 41.521 42.059 -0.339 0.000 0.901 258 L HN 0.144 nan 8.230 nan 0.000 0.433 259 R N 0.380 120.831 120.500 -0.081 0.000 2.096 259 R HA -0.119 4.223 4.340 0.003 0.000 0.235 259 R C 2.017 178.310 176.300 -0.011 0.000 1.127 259 R CA 1.593 57.664 56.100 -0.047 0.000 0.968 259 R CB -0.974 29.303 30.300 -0.039 0.000 0.861 259 R HN 0.108 nan 8.270 nan 0.000 0.440 260 V N 0.677 120.609 119.914 0.029 0.000 2.295 260 V HA -0.226 3.896 4.120 0.003 0.000 0.246 260 V C 2.379 178.488 176.094 0.025 0.000 1.049 260 V CA 1.954 64.289 62.300 0.059 0.000 1.024 260 V CB -0.444 31.454 31.823 0.125 0.000 0.648 260 V HN 0.307 nan 8.190 nan 0.000 0.447 261 L N -0.152 121.063 121.223 -0.014 0.000 2.042 261 L HA -0.253 4.089 4.340 0.003 0.000 0.210 261 L C 2.610 179.474 176.870 -0.010 0.000 1.076 261 L CA 2.201 57.024 54.840 -0.028 0.000 0.749 261 L CB -0.549 41.456 42.059 -0.089 0.000 0.893 261 L HN 0.485 nan 8.230 nan 0.000 0.432 262 E N -0.008 120.179 120.200 -0.022 0.000 2.077 262 E HA -0.200 4.151 4.350 0.003 0.000 0.193 262 E C 2.158 178.785 176.600 0.045 0.000 0.989 262 E CA 1.546 57.944 56.400 -0.004 0.000 0.800 262 E CB 0.110 29.788 29.700 -0.037 0.000 0.746 262 E HN 0.268 nan 8.360 nan 0.000 0.452 263 V N 0.997 120.937 119.914 0.043 0.000 2.427 263 V HA -0.259 3.863 4.120 0.003 0.000 0.248 263 V C 2.410 178.583 176.094 0.132 0.000 1.051 263 V CA 1.834 64.190 62.300 0.093 0.000 1.048 263 V CB -0.416 31.445 31.823 0.065 0.000 0.666 263 V HN 0.375 nan 8.190 nan 0.000 0.456 264 M N -0.655 118.993 119.600 0.079 0.000 2.099 264 M HA -0.158 4.324 4.480 0.003 0.000 0.262 264 M C 2.476 178.814 176.300 0.063 0.000 1.067 264 M CA 1.870 57.207 55.300 0.062 0.000 1.124 264 M CB -0.486 32.134 32.600 0.032 0.000 1.353 264 M HN 0.205 nan 8.290 nan 0.000 0.410 265 R N -0.731 119.805 120.500 0.061 0.000 2.083 265 R HA -0.200 4.142 4.340 0.003 0.000 0.237 265 R C 2.224 178.563 176.300 0.066 0.000 1.137 265 R CA 1.871 57.998 56.100 0.045 0.000 0.951 265 R CB -0.831 29.492 30.300 0.038 0.000 0.851 265 R HN 0.334 nan 8.270 nan 0.000 0.434 266 Y N 1.963 122.261 120.300 -0.003 0.000 2.165 266 Y HA -0.255 4.297 4.550 0.003 0.000 0.286 266 Y C 2.318 178.266 175.900 0.080 0.000 1.155 266 Y CA 1.900 60.016 58.100 0.027 0.000 1.164 266 Y CB -0.486 38.019 38.460 0.076 0.000 0.978 266 Y HN -0.037 nan 8.280 nan 0.000 0.513 267 T N 0.335 114.958 114.554 0.116 0.000 2.684 267 T HA -0.245 4.106 4.350 0.003 0.000 0.267 267 T C 1.735 176.424 174.700 -0.019 0.000 1.036 267 T CA 1.967 64.097 62.100 0.049 0.000 1.148 267 T CB -0.240 68.678 68.868 0.083 0.000 0.863 267 T HN 0.478 nan 8.240 nan 0.000 0.436 268 Q N 0.452 120.236 119.800 -0.027 0.000 2.119 268 Q HA -0.081 4.260 4.340 0.003 0.000 0.201 268 Q C 2.477 178.412 176.000 -0.109 0.000 0.972 268 Q CA 0.976 56.751 55.803 -0.046 0.000 0.847 268 Q CB -0.166 28.554 28.738 -0.030 0.000 0.903 268 Q HN 0.546 nan 8.270 nan 0.000 0.433 269 Q N 0.032 119.715 119.800 -0.194 0.000 2.197 269 Q HA -0.202 4.139 4.340 0.003 0.000 0.207 269 Q C 1.002 176.732 176.000 -0.451 0.000 0.984 269 Q CA 1.140 56.742 55.803 -0.334 0.000 0.869 269 Q CB 0.171 28.637 28.738 -0.454 0.000 0.906 269 Q HN 0.532 nan 8.270 nan 0.000 0.426 270 H N 0.105 119.043 119.070 -0.220 0.000 2.529 270 H HA 0.136 4.694 4.556 0.003 0.000 0.277 270 H C -0.364 174.901 175.328 -0.105 0.000 1.004 270 H CA 0.395 56.326 56.048 -0.195 0.000 1.167 270 H CB 0.318 29.898 29.762 -0.304 0.000 1.445 270 H HN 0.367 nan 8.280 nan 0.000 0.554 271 E N 1.029 121.221 120.200 -0.014 0.000 2.210 271 E HA -0.165 4.187 4.350 0.003 0.000 0.201 271 E C -0.351 176.269 176.600 0.034 0.000 1.339 271 E CA 0.422 56.825 56.400 0.005 0.000 0.699 271 E CB -1.072 28.631 29.700 0.004 0.000 1.126 271 E HN 0.170 nan 8.360 nan 0.000 0.355 272 S N -0.009 115.715 115.700 0.039 0.000 2.472 272 S HA 0.262 4.734 4.470 0.003 0.000 0.303 272 S C 0.391 175.033 174.600 0.069 0.000 1.099 272 S CA -0.878 57.357 58.200 0.059 0.000 1.077 272 S CB 1.260 64.491 63.200 0.052 0.000 1.031 272 S HN 0.158 nan 8.310 nan 0.000 0.487 273 D N 2.183 122.649 120.400 0.109 0.000 2.340 273 D HA 0.225 4.867 4.640 0.003 0.000 0.220 273 D C -0.133 176.249 176.300 0.137 0.000 1.039 273 D CA 0.627 54.702 54.000 0.125 0.000 0.866 273 D CB 0.314 41.231 40.800 0.195 0.000 0.913 273 D HN 0.498 nan 8.370 nan 0.000 0.523 274 E N 0.221 120.486 120.200 0.107 0.000 2.293 274 E HA 0.288 4.640 4.350 0.003 0.000 0.270 274 E C -0.073 176.551 176.600 0.040 0.000 0.879 274 E CA -0.721 55.717 56.400 0.064 0.000 0.756 274 E CB 2.604 32.298 29.700 -0.010 0.000 1.208 274 E HN 0.016 nan 8.360 nan 0.000 0.428 275 L N 3.272 124.517 121.223 0.037 0.000 2.525 275 L HA 0.158 4.500 4.340 0.003 0.000 0.278 275 L C 0.666 177.573 176.870 0.061 0.000 1.218 275 L CA 0.383 55.256 54.840 0.055 0.000 0.878 275 L CB -0.274 41.816 42.059 0.051 0.000 1.127 275 L HN 0.416 nan 8.230 nan 0.000 0.492 276 I N 1.419 122.060 120.570 0.118 0.000 2.478 276 I HA 0.420 4.592 4.170 0.003 0.000 0.287 276 I C -0.681 175.572 176.117 0.226 0.000 1.042 276 I CA -0.798 60.590 61.300 0.147 0.000 1.067 276 I CB 1.677 39.764 38.000 0.145 0.000 1.233 276 I HN 0.391 nan 8.210 nan 0.000 0.431 277 L N 7.584 128.873 121.223 0.110 0.000 2.360 277 L HA 0.455 4.797 4.340 0.003 0.000 0.276 277 L C -1.881 174.929 176.870 -0.101 0.000 1.121 277 L CA -1.379 53.473 54.840 0.021 0.000 0.845 277 L CB 0.477 42.531 42.059 -0.009 0.000 1.143 277 L HN 0.494 nan 8.230 nan 0.000 0.452 278 P HA 0.458 nan 4.420 nan 0.000 0.284 278 P C -2.687 174.419 177.300 -0.323 0.000 1.287 278 P CA -2.052 60.617 63.100 -0.719 0.000 0.824 278 P CB 0.361 31.293 31.700 -1.279 0.000 1.180 279 P HA 0.053 nan 4.420 nan 0.000 0.270 279 P C -1.457 175.767 177.300 -0.125 0.000 1.221 279 P CA 0.054 63.070 63.100 -0.141 0.000 0.788 279 P CB 0.452 32.089 31.700 -0.106 0.000 0.904 280 L N 0.000 121.171 121.223 -0.086 0.000 2.949 280 L HA 0.000 4.342 4.340 0.003 0.000 0.249 280 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 280 L CB 0.000 42.023 42.059 -0.060 0.000 0.961 280 L HN 0.000 nan 8.230 nan 0.000 0.502