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 2b1r_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRQLLLISDL DNTWVGDQQA LEHLQEYLGD RRGNFYLAYA TGRSYHSARE DATA SEQUENCE LQKQVGLMEP DYWLTAVGSE IYHPEGLDQH WADYLSEHWQ RDILQAIADG DATA SEQUENCE FEALKPQSPL EQNPWKISYH LDPQACPTVI DQLTEMLKET GIPVQVIFSS DATA SEQUENCE GKDVDLLPQR SNKGNATQYL QQHLAMEPSQ TLVCGDSGND IGLFETSARG DATA SEQUENCE VIVRNAQPEL LHWYDQWGDS RHYRAQSSHA GAILEAIAHF DFLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.314 176.300 0.023 0.000 1.140 1 M CA 0.000 55.350 55.300 0.083 0.000 0.988 1 M CB 0.000 32.636 32.600 0.060 0.000 1.302 2 R N 1.041 121.556 120.500 0.025 0.000 2.856 2 R HA 0.368 4.707 4.340 -0.000 0.000 0.258 2 R C 0.894 177.195 176.300 0.002 0.000 1.066 2 R CA -0.487 55.550 56.100 -0.105 0.000 1.045 2 R CB 0.954 30.992 30.300 -0.436 0.000 1.178 2 R HN 0.227 nan 8.270 nan 0.000 0.499 3 Q N 0.451 120.256 119.800 0.009 0.000 2.389 3 Q HA 0.061 4.401 4.340 -0.000 0.000 0.204 3 Q C 0.051 176.087 176.000 0.060 0.000 0.944 3 Q CA 0.760 56.599 55.803 0.061 0.000 0.908 3 Q CB 0.244 29.032 28.738 0.083 0.000 1.002 3 Q HN 0.266 nan 8.270 nan 0.000 0.493 4 L N 0.631 121.872 121.223 0.030 0.000 2.445 4 L HA 0.493 4.833 4.340 -0.000 0.000 0.262 4 L C -2.048 174.843 176.870 0.034 0.000 0.974 4 L CA -1.160 53.639 54.840 -0.068 0.000 0.822 4 L CB 2.466 44.426 42.059 -0.165 0.000 1.339 4 L HN 0.104 nan 8.230 nan 0.000 0.409 5 L N 5.285 126.481 121.223 -0.046 0.000 2.318 5 L HA 0.610 4.950 4.340 -0.000 0.000 0.277 5 L C -1.711 175.128 176.870 -0.051 0.000 1.008 5 L CA -0.398 54.466 54.840 0.040 0.000 0.846 5 L CB 1.228 43.286 42.059 -0.000 0.000 1.220 5 L HN 0.679 nan 8.230 nan 0.000 0.423 6 L N 6.679 127.923 121.223 0.036 0.000 2.272 6 L HA 0.630 4.970 4.340 -0.000 0.000 0.289 6 L C -0.941 175.952 176.870 0.039 0.000 1.032 6 L CA 0.083 54.934 54.840 0.019 0.000 0.810 6 L CB 0.891 42.984 42.059 0.056 0.000 1.205 6 L HN 0.561 nan 8.230 nan 0.000 0.422 7 I N 4.282 124.867 120.570 0.025 0.000 2.418 7 I HA 0.515 4.685 4.170 -0.000 0.000 0.287 7 I C -0.362 175.806 176.117 0.085 0.000 1.008 7 I CA -0.320 60.987 61.300 0.011 0.000 1.104 7 I CB 1.886 39.855 38.000 -0.052 0.000 1.264 7 I HN 0.630 nan 8.210 nan 0.000 0.438 8 S N 4.005 119.792 115.700 0.145 0.000 2.546 8 S HA 0.373 4.843 4.470 -0.000 0.000 0.274 8 S C -1.185 173.525 174.600 0.182 0.000 1.121 8 S CA -0.667 57.670 58.200 0.229 0.000 0.887 8 S CB 1.933 65.432 63.200 0.500 0.000 1.094 8 S HN 0.640 nan 8.310 nan 0.000 0.474 9 D N 1.610 122.099 120.400 0.148 0.000 2.377 9 D HA 0.371 5.011 4.640 -0.000 0.000 0.245 9 D C 0.993 177.356 176.300 0.106 0.000 1.196 9 D CA -0.216 53.844 54.000 0.100 0.000 0.962 9 D CB 0.716 41.566 40.800 0.085 0.000 1.127 9 D HN 0.512 nan 8.370 nan 0.000 0.471 10 L N -0.086 121.158 121.223 0.034 0.000 2.471 10 L HA 0.156 4.496 4.340 -0.000 0.000 0.186 10 L C 0.523 177.437 176.870 0.073 0.000 1.191 10 L CA -0.177 54.657 54.840 -0.009 0.000 0.835 10 L CB -0.247 41.720 42.059 -0.153 0.000 1.092 10 L HN 0.307 nan 8.230 nan 0.000 0.495 11 D N 1.966 122.397 120.400 0.051 0.000 2.520 11 D HA -0.042 4.598 4.640 -0.000 0.000 0.243 11 D C 0.013 176.372 176.300 0.099 0.000 1.160 11 D CA 0.710 54.753 54.000 0.071 0.000 0.877 11 D CB 0.458 41.289 40.800 0.053 0.000 1.150 11 D HN 0.331 nan 8.370 nan 0.000 0.494 12 N N 0.413 119.201 118.700 0.146 0.000 2.900 12 N HA -0.205 4.534 4.740 -0.000 0.000 0.240 12 N C 0.448 176.008 175.510 0.084 0.000 0.953 12 N CA 1.686 54.829 53.050 0.154 0.000 0.950 12 N CB -0.740 37.783 38.487 0.060 0.000 1.102 12 N HN 0.397 nan 8.380 nan 0.000 0.593 13 T N -2.029 112.613 114.554 0.146 0.000 3.518 13 T HA 0.029 4.378 4.350 -0.000 0.000 0.211 13 T C 0.958 175.790 174.700 0.219 0.000 0.940 13 T CA 0.323 62.510 62.100 0.144 0.000 1.307 13 T CB -0.275 68.692 68.868 0.165 0.000 1.392 13 T HN 0.329 nan 8.240 nan 0.000 0.382 14 W N 2.666 123.994 121.300 0.046 0.000 2.418 14 W HA 0.215 4.875 4.660 -0.000 0.000 0.292 14 W C -0.145 176.384 176.519 0.017 0.000 1.213 14 W CA 0.717 58.079 57.345 0.029 0.000 1.283 14 W CB -0.107 29.332 29.460 -0.034 0.000 1.119 14 W HN -0.017 nan 8.180 nan 0.000 0.542 15 V N 0.267 120.355 119.914 0.291 0.000 2.732 15 V HA 0.711 4.831 4.120 -0.000 0.000 0.310 15 V C 0.922 177.109 176.094 0.154 0.000 1.053 15 V CA 0.479 62.882 62.300 0.172 0.000 0.957 15 V CB 1.010 32.897 31.823 0.107 0.000 1.018 15 V HN 0.240 nan 8.190 nan 0.000 0.452 16 G N 2.231 111.034 108.800 0.004 0.000 2.905 16 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.196 16 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.196 16 G C -0.124 174.480 174.900 -0.493 0.000 1.044 16 G CA 0.175 45.176 45.100 -0.165 0.000 0.778 16 G HN 0.659 nan 8.290 nan 0.000 0.474 17 D N 0.825 120.944 120.400 -0.468 0.000 2.446 17 D HA 0.510 5.150 4.640 -0.000 0.000 0.251 17 D C 1.293 177.465 176.300 -0.213 0.000 1.137 17 D CA -0.553 53.222 54.000 -0.376 0.000 0.890 17 D CB 1.663 42.249 40.800 -0.356 0.000 1.071 17 D HN 0.066 nan 8.370 nan 0.000 0.528 18 Q N 2.432 122.138 119.800 -0.157 0.000 2.096 18 Q HA -0.226 4.113 4.340 -0.000 0.000 0.204 18 Q C 1.757 177.669 176.000 -0.146 0.000 0.982 18 Q CA 1.873 57.608 55.803 -0.113 0.000 0.850 18 Q CB -0.015 28.678 28.738 -0.074 0.000 0.901 18 Q HN 0.668 nan 8.270 nan 0.000 0.422 19 Q N -1.230 118.473 119.800 -0.162 0.000 2.084 19 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 19 Q C 1.827 177.538 176.000 -0.482 0.000 0.978 19 Q CA 1.608 57.292 55.803 -0.198 0.000 0.844 19 Q CB -0.282 28.388 28.738 -0.113 0.000 0.898 19 Q HN 0.463 nan 8.270 nan 0.000 0.426 20 A N 1.039 123.541 122.820 -0.531 0.000 1.930 20 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 20 A C 2.044 179.257 177.584 -0.619 0.000 1.175 20 A CA 1.177 52.696 52.037 -0.864 0.000 0.627 20 A CB -0.786 18.035 19.000 -0.299 0.000 0.815 20 A HN 0.565 nan 8.150 nan 0.000 0.443 21 L N -0.374 120.641 121.223 -0.346 0.000 2.012 21 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 21 L C 2.398 179.166 176.870 -0.169 0.000 1.073 21 L CA 2.265 56.958 54.840 -0.244 0.000 0.748 21 L CB -0.393 41.618 42.059 -0.080 0.000 0.891 21 L HN 0.501 nan 8.230 nan 0.000 0.431 22 E N -0.733 119.375 120.200 -0.153 0.000 2.077 22 E HA -0.277 4.073 4.350 -0.000 0.000 0.193 22 E C 1.954 178.561 176.600 0.011 0.000 0.989 22 E CA 1.592 57.964 56.400 -0.048 0.000 0.800 22 E CB -0.329 29.349 29.700 -0.035 0.000 0.746 22 E HN 0.801 nan 8.360 nan 0.000 0.452 23 H N -0.004 119.060 119.070 -0.009 0.000 2.495 23 H HA -0.004 4.552 4.556 -0.000 0.000 0.287 23 H C 2.288 177.620 175.328 0.006 0.000 1.033 23 H CA 0.429 56.479 56.048 0.004 0.000 1.307 23 H CB -0.032 29.724 29.762 -0.011 0.000 1.401 23 H HN 0.118 nan 8.280 nan 0.000 0.555 24 L N 1.515 122.832 121.223 0.157 0.000 2.056 24 L HA -0.127 4.213 4.340 -0.000 0.000 0.207 24 L C 2.427 179.345 176.870 0.080 0.000 1.078 24 L CA 1.466 56.333 54.840 0.045 0.000 0.749 24 L CB -0.525 41.373 42.059 -0.267 0.000 0.901 24 L HN 0.176 nan 8.230 nan 0.000 0.433 25 Q N -0.738 119.110 119.800 0.081 0.000 2.167 25 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 25 Q C 2.022 178.121 176.000 0.166 0.000 0.970 25 Q CA 1.215 57.128 55.803 0.183 0.000 0.855 25 Q CB -0.062 28.812 28.738 0.227 0.000 0.911 25 Q HN 0.561 nan 8.270 nan 0.000 0.438 26 E N 0.194 120.485 120.200 0.150 0.000 2.047 26 E HA -0.188 4.162 4.350 -0.000 0.000 0.191 26 E C 1.731 178.413 176.600 0.137 0.000 0.987 26 E CA 0.996 57.475 56.400 0.132 0.000 0.799 26 E CB -0.304 29.474 29.700 0.130 0.000 0.752 26 E HN 0.437 nan 8.360 nan 0.000 0.449 27 Y N 1.501 121.832 120.300 0.051 0.000 2.114 27 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 27 Y C 2.285 178.214 175.900 0.047 0.000 1.143 27 Y CA 1.611 59.729 58.100 0.029 0.000 1.135 27 Y CB -0.371 38.086 38.460 -0.005 0.000 0.980 27 Y HN -0.071 nan 8.280 nan 0.000 0.499 28 L N -0.128 121.085 121.223 -0.017 0.000 2.131 28 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 28 L C 2.671 179.612 176.870 0.118 0.000 1.092 28 L CA 1.146 55.957 54.840 -0.048 0.000 0.759 28 L CB -1.203 40.907 42.059 0.084 0.000 0.903 28 L HN 0.467 nan 8.230 nan 0.000 0.435 29 G N -0.795 108.071 108.800 0.109 0.000 2.498 29 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.219 29 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.219 29 G C 1.008 175.925 174.900 0.029 0.000 1.119 29 G CA 0.582 45.739 45.100 0.094 0.000 0.766 29 G HN 0.298 nan 8.290 nan 0.000 0.552 30 D N -0.253 120.127 120.400 -0.033 0.000 2.339 30 D HA 0.060 4.700 4.640 -0.000 0.000 0.217 30 D C 1.746 178.005 176.300 -0.068 0.000 1.050 30 D CA 0.215 54.182 54.000 -0.056 0.000 0.856 30 D CB 0.217 40.971 40.800 -0.076 0.000 0.922 30 D HN 0.573 nan 8.370 nan 0.000 0.518 31 R N -0.527 119.947 120.500 -0.044 0.000 2.569 31 R HA 0.291 4.630 4.340 -0.000 0.000 0.429 31 R C 0.890 177.242 176.300 0.086 0.000 0.994 31 R CA -0.484 55.612 56.100 -0.008 0.000 1.089 31 R CB -0.092 30.174 30.300 -0.057 0.000 1.420 31 R HN -0.239 nan 8.270 nan 0.000 0.615 32 R N 1.319 121.825 120.500 0.010 0.000 2.117 32 R HA -0.051 4.289 4.340 -0.000 0.000 0.243 32 R C 1.819 177.839 176.300 -0.466 0.000 1.143 32 R CA 2.364 58.330 56.100 -0.222 0.000 0.968 32 R CB -0.835 29.362 30.300 -0.171 0.000 0.863 32 R HN 0.505 nan 8.270 nan 0.000 0.444 33 G N -1.278 107.367 108.800 -0.258 0.000 2.679 33 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.212 33 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.212 33 G C 0.756 175.495 174.900 -0.268 0.000 1.137 33 G CA 0.354 45.290 45.100 -0.273 0.000 0.787 33 G HN 0.484 nan 8.290 nan 0.000 0.534 34 N N -0.640 117.962 118.700 -0.164 0.000 2.336 34 N HA 0.227 4.967 4.740 -0.000 0.000 0.189 34 N C -0.496 175.025 175.510 0.019 0.000 1.113 34 N CA -0.174 52.851 53.050 -0.041 0.000 0.858 34 N CB 0.276 38.809 38.487 0.076 0.000 0.970 34 N HN 0.466 nan 8.380 nan 0.000 0.471 35 F N -2.164 117.647 119.950 -0.231 0.000 2.654 35 F HA 0.458 4.985 4.527 -0.000 0.000 0.308 35 F C -1.603 174.029 175.800 -0.281 0.000 1.108 35 F CA -1.720 56.143 58.000 -0.228 0.000 0.957 35 F CB 0.540 39.474 39.000 -0.109 0.000 1.309 35 F HN -0.247 nan 8.300 nan 0.000 0.446 36 Y N 2.190 122.508 120.300 0.031 0.000 2.323 36 Y HA 0.636 5.186 4.550 -0.000 0.000 0.331 36 Y C -0.514 175.436 175.900 0.085 0.000 1.092 36 Y CA -0.897 57.183 58.100 -0.033 0.000 1.150 36 Y CB 1.858 40.325 38.460 0.013 0.000 1.200 36 Y HN 0.700 nan 8.280 nan 0.000 0.472 37 L N 3.318 124.617 121.223 0.127 0.000 2.341 37 L HA 0.898 5.237 4.340 -0.000 0.000 0.278 37 L C -1.039 175.696 176.870 -0.225 0.000 1.005 37 L CA -0.631 54.212 54.840 0.006 0.000 0.818 37 L CB 1.397 43.427 42.059 -0.047 0.000 1.259 37 L HN 0.645 nan 8.230 nan 0.000 0.418 38 A N 3.815 126.466 122.820 -0.283 0.000 2.398 38 A HA 0.671 4.991 4.320 -0.000 0.000 0.301 38 A C -1.948 175.433 177.584 -0.338 0.000 1.041 38 A CA -0.398 51.445 52.037 -0.323 0.000 0.711 38 A CB 0.789 19.707 19.000 -0.135 0.000 1.240 38 A HN 0.513 nan 8.150 nan 0.000 0.420 39 Y N 1.025 121.134 120.300 -0.318 0.000 2.341 39 Y HA 0.545 5.095 4.550 -0.000 0.000 0.340 39 Y C 0.704 176.557 175.900 -0.078 0.000 0.997 39 Y CA -0.999 56.940 58.100 -0.267 0.000 1.149 39 Y CB 1.686 39.908 38.460 -0.397 0.000 1.171 39 Y HN 0.778 nan 8.280 nan 0.000 0.494 40 A N 3.195 126.083 122.820 0.115 0.000 2.511 40 A HA 0.535 4.855 4.320 -0.000 0.000 0.340 40 A C 0.119 177.756 177.584 0.087 0.000 1.396 40 A CA -0.460 51.623 52.037 0.078 0.000 0.887 40 A CB 0.215 19.220 19.000 0.009 0.000 1.145 40 A HN 0.628 nan 8.150 nan 0.000 0.497 41 T N 0.488 115.116 114.554 0.123 0.000 2.932 41 T HA 0.548 4.898 4.350 -0.000 0.000 0.289 41 T C 1.309 176.072 174.700 0.104 0.000 1.039 41 T CA 0.330 62.492 62.100 0.103 0.000 1.024 41 T CB 1.439 70.372 68.868 0.108 0.000 1.090 41 T HN 0.656 nan 8.240 nan 0.000 0.496 42 G N 1.825 110.676 108.800 0.085 0.000 2.712 42 G HA2 0.097 4.057 3.960 -0.000 0.000 0.212 42 G HA3 0.097 4.057 3.960 -0.000 0.000 0.212 42 G C 0.673 175.629 174.900 0.093 0.000 1.142 42 G CA -0.038 45.114 45.100 0.087 0.000 0.789 42 G HN 0.644 nan 8.290 nan 0.000 0.535 43 R N 1.034 121.586 120.500 0.087 0.000 2.641 43 R HA 0.361 4.701 4.340 -0.000 0.000 0.269 43 R C 0.820 177.179 176.300 0.100 0.000 1.074 43 R CA 0.027 56.172 56.100 0.076 0.000 1.133 43 R CB 0.778 31.105 30.300 0.044 0.000 1.029 43 R HN 0.288 nan 8.270 nan 0.000 0.488 44 S N 0.842 116.596 115.700 0.090 0.000 2.596 44 S HA -0.077 4.393 4.470 -0.000 0.000 0.260 44 S C 1.020 175.664 174.600 0.074 0.000 1.336 44 S CA -0.511 57.764 58.200 0.124 0.000 0.993 44 S CB 0.367 63.641 63.200 0.123 0.000 0.923 44 S HN 0.692 nan 8.310 nan 0.000 0.567 45 Y N 1.181 121.431 120.300 -0.083 0.000 2.128 45 Y HA -0.211 4.339 4.550 -0.000 0.000 0.284 45 Y C 2.579 178.273 175.900 -0.343 0.000 1.154 45 Y CA 2.605 60.480 58.100 -0.374 0.000 1.149 45 Y CB -1.053 36.928 38.460 -0.799 0.000 0.976 45 Y HN 1.020 nan 8.280 nan 0.000 0.505 46 H N -0.942 117.970 119.070 -0.262 0.000 2.319 46 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 46 H C 2.576 177.742 175.328 -0.270 0.000 1.092 46 H CA 2.117 57.993 56.048 -0.287 0.000 1.302 46 H CB -0.561 29.141 29.762 -0.101 0.000 1.373 46 H HN 0.357 nan 8.280 nan 0.000 0.497 47 S N -0.749 114.840 115.700 -0.185 0.000 2.383 47 S HA -0.111 4.358 4.470 -0.000 0.000 0.227 47 S C 2.367 176.831 174.600 -0.226 0.000 1.026 47 S CA 1.033 59.123 58.200 -0.183 0.000 0.981 47 S CB -0.698 62.480 63.200 -0.037 0.000 0.818 47 S HN 0.634 nan 8.310 nan 0.000 0.472 48 A N 2.049 124.728 122.820 -0.235 0.000 1.902 48 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 48 A C 2.244 179.657 177.584 -0.285 0.000 1.181 48 A CA 1.035 52.973 52.037 -0.166 0.000 0.623 48 A CB -0.534 18.447 19.000 -0.032 0.000 0.818 48 A HN 0.414 nan 8.150 nan 0.000 0.443 49 R N -0.460 119.657 120.500 -0.638 0.000 2.115 49 R HA -0.096 4.243 4.340 -0.000 0.000 0.230 49 R C 1.956 178.039 176.300 -0.362 0.000 1.111 49 R CA 1.551 57.281 56.100 -0.617 0.000 0.976 49 R CB -0.555 29.230 30.300 -0.858 0.000 0.870 49 R HN 0.626 nan 8.270 nan 0.000 0.445 50 E N 0.726 120.688 120.200 -0.396 0.000 2.072 50 E HA -0.116 4.234 4.350 -0.000 0.000 0.191 50 E C 1.780 178.283 176.600 -0.162 0.000 0.985 50 E CA 0.558 56.786 56.400 -0.287 0.000 0.801 50 E CB -0.295 29.210 29.700 -0.324 0.000 0.750 50 E HN 0.058 nan 8.360 nan 0.000 0.452 51 L N 1.015 122.154 121.223 -0.140 0.000 2.083 51 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 51 L C 2.322 179.158 176.870 -0.057 0.000 1.083 51 L CA 2.042 56.833 54.840 -0.082 0.000 0.752 51 L CB -0.738 41.277 42.059 -0.073 0.000 0.899 51 L HN 0.256 nan 8.230 nan 0.000 0.433 52 Q N -0.462 119.314 119.800 -0.041 0.000 2.096 52 Q HA -0.274 4.065 4.340 -0.000 0.000 0.204 52 Q C 2.082 178.084 176.000 0.004 0.000 0.982 52 Q CA 2.124 57.936 55.803 0.016 0.000 0.850 52 Q CB -0.064 28.749 28.738 0.124 0.000 0.901 52 Q HN 0.554 nan 8.270 nan 0.000 0.422 53 K N 0.010 120.392 120.400 -0.030 0.000 2.155 53 K HA -0.177 4.142 4.320 -0.000 0.000 0.203 53 K C 2.184 178.774 176.600 -0.018 0.000 1.052 53 K CA 1.347 57.619 56.287 -0.025 0.000 0.948 53 K CB -0.088 32.383 32.500 -0.049 0.000 0.728 53 K HN 0.337 nan 8.250 nan 0.000 0.448 54 Q N 1.013 120.797 119.800 -0.028 0.000 2.079 54 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 54 Q C 1.737 177.733 176.000 -0.006 0.000 0.974 54 Q CA 1.664 57.455 55.803 -0.020 0.000 0.840 54 Q CB 0.349 29.070 28.738 -0.028 0.000 0.898 54 Q HN 0.282 nan 8.270 nan 0.000 0.430 55 V N -4.256 115.658 119.914 0.001 0.000 3.578 55 V HA 0.475 4.595 4.120 -0.000 0.000 0.290 55 V C 0.754 176.872 176.094 0.040 0.000 1.376 55 V CA 0.382 62.693 62.300 0.018 0.000 1.083 55 V CB 0.180 32.018 31.823 0.024 0.000 0.911 55 V HN 0.365 nan 8.190 nan 0.000 0.433 56 G N 1.486 110.310 108.800 0.040 0.000 2.289 56 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.280 56 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.280 56 G C -0.200 174.760 174.900 0.100 0.000 1.089 56 G CA 0.330 45.467 45.100 0.062 0.000 0.939 56 G HN 0.606 nan 8.290 nan 0.000 0.499 57 L N 0.434 121.708 121.223 0.086 0.000 2.453 57 L HA 0.322 4.661 4.340 -0.000 0.000 0.272 57 L C 1.801 178.764 176.870 0.155 0.000 1.182 57 L CA -0.194 54.706 54.840 0.100 0.000 0.858 57 L CB 0.597 42.618 42.059 -0.064 0.000 1.120 57 L HN 0.576 nan 8.230 nan 0.000 0.474 58 M N 0.984 120.719 119.600 0.225 0.000 2.243 58 M HA 0.242 4.722 4.480 -0.000 0.000 0.341 58 M C -0.012 176.339 176.300 0.084 0.000 1.130 58 M CA -0.337 55.068 55.300 0.175 0.000 1.162 58 M CB 0.468 33.212 32.600 0.240 0.000 1.497 58 M HN 0.353 nan 8.290 nan 0.000 0.456 59 E N 4.266 124.484 120.200 0.030 0.000 2.351 59 E HA 0.255 4.605 4.350 -0.000 0.000 0.266 59 E C -2.346 174.103 176.600 -0.252 0.000 1.031 59 E CA -1.126 55.248 56.400 -0.044 0.000 0.911 59 E CB 0.371 30.078 29.700 0.011 0.000 0.986 59 E HN 0.423 nan 8.360 nan 0.000 0.446 60 P HA 0.187 nan 4.420 nan 0.000 0.281 60 P C -0.433 176.569 177.300 -0.496 0.000 1.281 60 P CA -0.277 62.358 63.100 -0.776 0.000 0.811 60 P CB 1.062 31.853 31.700 -1.515 0.000 1.154 61 D N -1.175 118.987 120.400 -0.396 0.000 2.240 61 D HA 0.012 4.652 4.640 -0.000 0.000 0.206 61 D C -0.012 175.857 176.300 -0.717 0.000 0.963 61 D CA 1.615 55.377 54.000 -0.398 0.000 0.863 61 D CB 0.164 40.886 40.800 -0.130 0.000 0.973 61 D HN 0.388 nan 8.370 nan 0.000 0.501 62 Y N -1.626 118.492 120.300 -0.303 0.000 2.588 62 Y HA 0.361 4.911 4.550 -0.000 0.000 0.343 62 Y C -1.172 174.551 175.900 -0.295 0.000 1.065 62 Y CA -1.254 56.721 58.100 -0.209 0.000 1.038 62 Y CB 1.207 39.518 38.460 -0.250 0.000 1.297 62 Y HN -0.233 nan 8.280 nan 0.000 0.467 63 W N 3.128 124.519 121.300 0.152 0.000 2.475 63 W HA 0.687 5.347 4.660 -0.000 0.000 0.320 63 W C -1.423 175.200 176.519 0.172 0.000 1.022 63 W CA -0.593 56.859 57.345 0.179 0.000 1.240 63 W CB 1.242 30.875 29.460 0.288 0.000 1.328 63 W HN 0.180 nan 8.180 nan 0.000 0.439 64 L N 5.000 126.391 121.223 0.281 0.000 2.321 64 L HA 0.375 4.715 4.340 -0.000 0.000 0.272 64 L C 0.747 177.754 176.870 0.228 0.000 1.050 64 L CA -0.450 54.483 54.840 0.155 0.000 0.893 64 L CB -0.156 41.908 42.059 0.008 0.000 1.272 64 L HN 0.427 nan 8.230 nan 0.000 0.435 65 T N -0.808 113.934 114.554 0.313 0.000 2.881 65 T HA 0.603 4.952 4.350 -0.000 0.000 0.278 65 T C 0.920 175.757 174.700 0.228 0.000 0.982 65 T CA -0.014 62.261 62.100 0.292 0.000 0.989 65 T CB 1.826 70.908 68.868 0.357 0.000 1.058 65 T HN 0.675 nan 8.240 nan 0.000 0.529 66 A N 0.104 123.040 122.820 0.194 0.000 2.511 66 A HA 0.007 4.327 4.320 -0.000 0.000 0.297 66 A C 1.005 178.673 177.584 0.140 0.000 1.476 66 A CA 0.374 52.509 52.037 0.164 0.000 0.757 66 A CB -2.561 16.555 19.000 0.193 0.000 1.072 66 A HN 2.226 nan 8.150 nan 0.000 0.413 67 V N -3.197 116.787 119.914 0.118 0.000 5.117 67 V HA -0.161 3.959 4.120 -0.000 0.000 0.285 67 V C 2.335 178.485 176.094 0.094 0.000 0.490 67 V CA 1.983 64.337 62.300 0.089 0.000 0.728 67 V CB -2.393 29.477 31.823 0.078 0.000 0.597 67 V HN 2.740 nan 8.190 nan 0.000 1.265 68 G N -0.196 108.674 108.800 0.117 0.000 2.143 68 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.249 68 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.249 68 G C 0.818 175.872 174.900 0.257 0.000 0.981 68 G CA 0.991 46.173 45.100 0.137 0.000 0.665 68 G HN 1.969 nan 8.290 nan 0.000 0.528 69 S N -1.060 114.752 115.700 0.188 0.000 2.489 69 S HA 0.308 4.778 4.470 -0.000 0.000 0.228 69 S C 0.581 175.249 174.600 0.113 0.000 0.995 69 S CA 1.026 59.299 58.200 0.122 0.000 0.934 69 S CB 0.441 63.732 63.200 0.152 0.000 0.771 69 S HN 0.624 nan 8.310 nan 0.000 0.522 70 E N 0.249 120.571 120.200 0.204 0.000 2.292 70 E HA 0.561 4.911 4.350 -0.000 0.000 0.272 70 E C -1.486 175.177 176.600 0.105 0.000 0.881 70 E CA -0.497 55.986 56.400 0.139 0.000 0.754 70 E CB 2.200 32.051 29.700 0.253 0.000 1.201 70 E HN 0.262 nan 8.360 nan 0.000 0.425 71 I N 2.874 123.388 120.570 -0.093 0.000 2.436 71 I HA 0.312 4.481 4.170 -0.000 0.000 0.289 71 I C -1.238 174.786 176.117 -0.155 0.000 1.010 71 I CA -0.820 60.403 61.300 -0.128 0.000 1.098 71 I CB 0.950 38.698 38.000 -0.419 0.000 1.266 71 I HN 0.425 nan 8.210 nan 0.000 0.434 72 Y N 4.828 125.173 120.300 0.074 0.000 2.335 72 Y HA 0.427 4.977 4.550 -0.000 0.000 0.338 72 Y C 0.479 176.473 175.900 0.156 0.000 0.977 72 Y CA -0.541 57.607 58.100 0.081 0.000 1.114 72 Y CB 0.921 39.324 38.460 -0.096 0.000 1.182 72 Y HN 0.448 nan 8.280 nan 0.000 0.463 73 H N 3.772 122.944 119.070 0.170 0.000 2.499 73 H HA 0.149 4.704 4.556 -0.000 0.000 0.352 73 H C -1.638 173.706 175.328 0.027 0.000 1.237 73 H CA -2.086 54.013 56.048 0.085 0.000 1.343 73 H CB 1.336 31.148 29.762 0.084 0.000 1.578 73 H HN 0.400 nan 8.280 nan 0.000 0.577 74 P HA -0.138 nan 4.420 nan 0.000 0.217 74 P C 1.208 178.556 177.300 0.080 0.000 1.148 74 P CA 1.948 65.067 63.100 0.030 0.000 0.828 74 P CB 0.151 31.818 31.700 -0.055 0.000 0.783 75 E N -0.282 119.971 120.200 0.090 0.000 2.442 75 E HA 0.382 4.732 4.350 -0.000 0.000 0.195 75 E C 1.053 177.689 176.600 0.059 0.000 1.030 75 E CA 0.846 57.281 56.400 0.058 0.000 0.869 75 E CB -0.495 29.221 29.700 0.026 0.000 0.857 75 E HN 0.365 nan 8.360 nan 0.000 0.505 76 G N -1.156 107.705 108.800 0.101 0.000 2.346 76 G HA2 0.249 4.208 3.960 -0.000 0.000 0.294 76 G HA3 0.249 4.208 3.960 -0.000 0.000 0.294 76 G C -1.027 173.879 174.900 0.009 0.000 1.294 76 G CA -0.458 44.683 45.100 0.069 0.000 0.962 76 G HN 0.827 nan 8.290 nan 0.000 0.508 77 L N 1.064 122.189 121.223 -0.162 0.000 2.525 77 L HA 0.408 4.748 4.340 -0.000 0.000 0.278 77 L C 0.360 177.123 176.870 -0.179 0.000 1.218 77 L CA -0.127 54.450 54.840 -0.437 0.000 0.878 77 L CB 0.711 42.496 42.059 -0.457 0.000 1.127 77 L HN 0.577 nan 8.230 nan 0.000 0.492 78 D N 3.315 123.647 120.400 -0.113 0.000 2.374 78 D HA 0.010 4.649 4.640 -0.000 0.000 0.240 78 D C 0.615 176.907 176.300 -0.013 0.000 1.229 78 D CA -0.065 53.947 54.000 0.020 0.000 0.895 78 D CB 1.328 42.254 40.800 0.209 0.000 1.046 78 D HN 0.683 nan 8.370 nan 0.000 0.498 79 Q N 2.690 122.480 119.800 -0.017 0.000 2.224 79 Q HA -0.185 4.155 4.340 -0.000 0.000 0.203 79 Q C 1.524 177.533 176.000 0.015 0.000 0.970 79 Q CA 1.505 57.302 55.803 -0.011 0.000 0.865 79 Q CB -0.238 28.502 28.738 0.004 0.000 0.922 79 Q HN 0.688 nan 8.270 nan 0.000 0.445 80 H N -1.069 117.998 119.070 -0.004 0.000 2.353 80 H HA -0.149 4.406 4.556 -0.000 0.000 0.300 80 H C 1.620 176.941 175.328 -0.011 0.000 1.090 80 H CA 2.095 58.152 56.048 0.015 0.000 1.327 80 H CB -0.576 29.230 29.762 0.073 0.000 1.383 80 H HN 0.480 nan 8.280 nan 0.000 0.508 81 W N 1.279 122.339 121.300 -0.399 0.000 2.355 81 W HA -0.223 4.437 4.660 -0.000 0.000 0.309 81 W C 2.305 178.484 176.519 -0.566 0.000 1.206 81 W CA 1.742 58.725 57.345 -0.605 0.000 1.284 81 W CB -0.399 28.708 29.460 -0.589 0.000 1.145 81 W HN 0.421 nan 8.180 nan 0.000 0.502 82 A N 0.807 123.336 122.820 -0.485 0.000 1.883 82 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 82 A C 1.651 178.940 177.584 -0.491 0.000 1.186 82 A CA 2.201 53.779 52.037 -0.764 0.000 0.624 82 A CB -1.143 17.610 19.000 -0.412 0.000 0.822 82 A HN 0.271 nan 8.150 nan 0.000 0.444 83 D N -1.797 118.443 120.400 -0.266 0.000 2.144 83 D HA -0.151 4.489 4.640 -0.000 0.000 0.200 83 D C 1.691 177.847 176.300 -0.239 0.000 0.978 83 D CA 1.512 55.419 54.000 -0.155 0.000 0.833 83 D CB -0.470 40.283 40.800 -0.079 0.000 0.961 83 D HN 0.692 nan 8.370 nan 0.000 0.470 84 Y N 1.368 121.337 120.300 -0.552 0.000 2.181 84 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 84 Y C 2.181 177.713 175.900 -0.613 0.000 1.146 84 Y CA 1.223 58.968 58.100 -0.592 0.000 1.164 84 Y CB -0.117 37.867 38.460 -0.793 0.000 0.982 84 Y HN -0.104 nan 8.280 nan 0.000 0.515 85 L N -0.882 119.802 121.223 -0.898 0.000 2.217 85 L HA -0.147 4.193 4.340 -0.000 0.000 0.211 85 L C 2.296 178.897 176.870 -0.449 0.000 1.107 85 L CA 1.028 55.292 54.840 -0.960 0.000 0.783 85 L CB -0.482 40.741 42.059 -1.392 0.000 0.919 85 L HN 0.145 nan 8.230 nan 0.000 0.442 86 S N -1.056 114.547 115.700 -0.163 0.000 2.453 86 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 86 S C 0.816 175.453 174.600 0.062 0.000 1.005 86 S CA 0.286 58.603 58.200 0.195 0.000 0.949 86 S CB -0.208 63.152 63.200 0.266 0.000 0.774 86 S HN 0.350 nan 8.310 nan 0.000 0.510 87 E N 0.789 120.906 120.200 -0.138 0.000 2.406 87 E HA -0.011 4.339 4.350 -0.000 0.000 0.258 87 E C -0.133 176.368 176.600 -0.165 0.000 1.043 87 E CA 0.177 56.417 56.400 -0.267 0.000 0.929 87 E CB -0.076 29.385 29.700 -0.398 0.000 0.969 87 E HN 0.493 nan 8.360 nan 0.000 0.462 88 H N 0.329 119.428 119.070 0.049 0.000 3.641 88 H HA -0.219 4.337 4.556 -0.000 0.000 0.193 88 H C -0.354 175.054 175.328 0.133 0.000 1.013 88 H CA 0.723 56.806 56.048 0.058 0.000 1.212 88 H CB -1.150 28.627 29.762 0.024 0.000 1.089 88 H HN 0.594 nan 8.280 nan 0.000 0.339 89 W N 2.719 124.040 121.300 0.035 0.000 2.238 89 W HA 0.254 4.914 4.660 -0.000 0.000 0.321 89 W C -0.543 175.980 176.519 0.006 0.000 1.293 89 W CA -0.189 57.169 57.345 0.021 0.000 1.204 89 W CB 0.815 30.299 29.460 0.040 0.000 1.167 89 W HN 0.083 nan 8.180 nan 0.000 0.553 90 Q N 6.404 125.837 119.800 -0.612 0.000 2.798 90 Q HA 0.080 4.420 4.340 -0.000 0.000 0.250 90 Q C 1.098 176.595 176.000 -0.838 0.000 1.006 90 Q CA -0.293 55.184 55.803 -0.543 0.000 0.759 90 Q CB 1.421 29.977 28.738 -0.304 0.000 1.201 90 Q HN 0.683 nan 8.270 nan 0.000 0.486 91 R N 1.248 121.213 120.500 -0.891 0.000 2.083 91 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 91 R C 0.525 176.628 176.300 -0.329 0.000 1.137 91 R CA 1.890 57.610 56.100 -0.633 0.000 0.951 91 R CB 0.466 30.613 30.300 -0.256 0.000 0.851 91 R HN 0.369 nan 8.270 nan 0.000 0.434 92 D N 0.368 120.626 120.400 -0.237 0.000 2.104 92 D HA -0.172 4.468 4.640 -0.000 0.000 0.194 92 D C 1.908 178.129 176.300 -0.131 0.000 0.994 92 D CA 1.319 55.233 54.000 -0.143 0.000 0.830 92 D CB -0.208 40.525 40.800 -0.112 0.000 0.959 92 D HN 0.306 nan 8.370 nan 0.000 0.452 93 I N 0.444 120.916 120.570 -0.164 0.000 2.179 93 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 93 I C 2.376 178.419 176.117 -0.123 0.000 1.088 93 I CA 0.773 61.995 61.300 -0.130 0.000 1.357 93 I CB -0.190 37.728 38.000 -0.138 0.000 1.051 93 I HN 0.001 nan 8.210 nan 0.000 0.409 94 L N -0.007 121.100 121.223 -0.194 0.000 2.046 94 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 94 L C 2.683 179.523 176.870 -0.050 0.000 1.077 94 L CA 1.432 56.182 54.840 -0.150 0.000 0.747 94 L CB -0.683 41.215 42.059 -0.269 0.000 0.896 94 L HN 0.380 nan 8.230 nan 0.000 0.432 95 Q N 0.164 119.943 119.800 -0.035 0.000 2.079 95 Q HA -0.218 4.121 4.340 -0.000 0.000 0.200 95 Q C 2.329 178.371 176.000 0.071 0.000 0.974 95 Q CA 1.657 57.503 55.803 0.072 0.000 0.840 95 Q CB -0.049 28.714 28.738 0.042 0.000 0.898 95 Q HN 0.512 nan 8.270 nan 0.000 0.430 96 A N 0.958 123.787 122.820 0.015 0.000 1.908 96 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 96 A C 1.985 179.589 177.584 0.034 0.000 1.181 96 A CA 1.508 53.555 52.037 0.017 0.000 0.627 96 A CB -0.710 18.283 19.000 -0.013 0.000 0.818 96 A HN 0.482 nan 8.150 nan 0.000 0.445 97 I N -0.498 120.091 120.570 0.031 0.000 2.163 97 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 97 I C 3.002 179.213 176.117 0.156 0.000 1.081 97 I CA 1.093 62.440 61.300 0.077 0.000 1.353 97 I CB -0.421 37.616 38.000 0.062 0.000 1.054 97 I HN 0.361 nan 8.210 nan 0.000 0.407 98 A N 0.430 123.271 122.820 0.035 0.000 1.902 98 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 98 A C 1.890 179.419 177.584 -0.092 0.000 1.181 98 A CA 2.002 53.939 52.037 -0.166 0.000 0.623 98 A CB -0.619 18.113 19.000 -0.447 0.000 0.818 98 A HN 0.344 nan 8.150 nan 0.000 0.443 99 D N -0.237 120.205 120.400 0.070 0.000 2.265 99 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 99 D C 1.859 178.221 176.300 0.102 0.000 0.977 99 D CA 1.269 55.357 54.000 0.147 0.000 0.871 99 D CB -0.510 40.379 40.800 0.149 0.000 0.925 99 D HN 0.470 nan 8.370 nan 0.000 0.485 100 G N -0.909 107.947 108.800 0.093 0.000 2.744 100 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.211 100 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.211 100 G C 0.221 175.074 174.900 -0.079 0.000 1.143 100 G CA -0.312 44.787 45.100 -0.003 0.000 0.788 100 G HN 0.135 nan 8.290 nan 0.000 0.534 101 F N 0.632 120.528 119.950 -0.091 0.000 2.421 101 F HA 0.456 4.983 4.527 -0.000 0.000 0.358 101 F C 1.618 177.385 175.800 -0.055 0.000 1.115 101 F CA -0.036 57.911 58.000 -0.087 0.000 1.160 101 F CB 1.270 40.187 39.000 -0.138 0.000 1.123 101 F HN 0.216 nan 8.300 nan 0.000 0.508 102 E N 2.733 122.970 120.200 0.063 0.000 2.160 102 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 102 E C 2.039 178.690 176.600 0.085 0.000 0.991 102 E CA 1.343 57.777 56.400 0.056 0.000 0.810 102 E CB -0.610 29.101 29.700 0.018 0.000 0.742 102 E HN 0.727 nan 8.360 nan 0.000 0.466 103 A N -0.558 122.327 122.820 0.108 0.000 2.209 103 A HA 0.400 4.720 4.320 -0.000 0.000 0.212 103 A C 1.118 178.756 177.584 0.090 0.000 1.158 103 A CA 0.197 52.289 52.037 0.091 0.000 0.742 103 A CB -0.086 18.963 19.000 0.082 0.000 0.790 103 A HN 0.416 nan 8.150 nan 0.000 0.472 104 L N 0.173 121.453 121.223 0.096 0.000 2.307 104 L HA 0.575 4.914 4.340 -0.000 0.000 0.284 104 L C 0.252 177.241 176.870 0.199 0.000 1.023 104 L CA -0.529 54.369 54.840 0.096 0.000 0.810 104 L CB 1.713 43.704 42.059 -0.114 0.000 1.231 104 L HN 0.139 nan 8.230 nan 0.000 0.423 105 K N 3.835 124.397 120.400 0.271 0.000 2.376 105 K HA 0.694 5.013 4.320 -0.000 0.000 0.257 105 K C -2.895 173.850 176.600 0.241 0.000 0.939 105 K CA -1.782 54.651 56.287 0.243 0.000 0.809 105 K CB 1.257 33.869 32.500 0.187 0.000 1.121 105 K HN 0.263 nan 8.250 nan 0.000 0.425 106 P HA 0.033 nan 4.420 nan 0.000 0.266 106 P C -0.373 176.805 177.300 -0.204 0.000 1.195 106 P CA -0.080 62.900 63.100 -0.200 0.000 0.768 106 P CB 0.585 32.192 31.700 -0.155 0.000 0.838 107 Q N 0.686 120.265 119.800 -0.368 0.000 2.318 107 Q HA 0.260 4.600 4.340 -0.000 0.000 0.222 107 Q C 0.237 176.129 176.000 -0.180 0.000 1.003 107 Q CA -0.489 55.104 55.803 -0.351 0.000 0.936 107 Q CB 0.448 28.922 28.738 -0.439 0.000 1.204 107 Q HN 0.440 nan 8.270 nan 0.000 0.524 108 S N 1.965 117.611 115.700 -0.091 0.000 2.563 108 S HA -0.043 4.427 4.470 -0.000 0.000 0.284 108 S C -1.705 172.859 174.600 -0.061 0.000 1.331 108 S CA -0.903 57.270 58.200 -0.046 0.000 1.047 108 S CB 0.224 63.422 63.200 -0.003 0.000 0.859 108 S HN 0.476 nan 8.310 nan 0.000 0.514 109 P HA -0.101 nan 4.420 nan 0.000 0.216 109 P C 1.004 178.285 177.300 -0.031 0.000 1.150 109 P CA 1.085 64.157 63.100 -0.047 0.000 0.843 109 P CB 0.027 31.706 31.700 -0.035 0.000 0.787 110 L N -0.826 120.388 121.223 -0.015 0.000 2.549 110 L HA -0.089 4.251 4.340 -0.000 0.000 0.229 110 L C 1.750 178.631 176.870 0.017 0.000 1.158 110 L CA 0.986 55.828 54.840 0.004 0.000 0.842 110 L CB -0.598 41.470 42.059 0.015 0.000 0.952 110 L HN 0.013 nan 8.230 nan 0.000 0.452 111 E N -0.626 119.572 120.200 -0.003 0.000 2.474 111 E HA 0.080 4.430 4.350 -0.000 0.000 0.195 111 E C 0.365 176.965 176.600 0.001 0.000 1.039 111 E CA 0.180 56.582 56.400 0.003 0.000 0.881 111 E CB 0.352 30.035 29.700 -0.029 0.000 0.970 111 E HN 0.437 nan 8.360 nan 0.000 0.486 112 Q N 1.396 121.187 119.800 -0.014 0.000 2.214 112 Q HA 0.400 4.740 4.340 -0.000 0.000 0.251 112 Q C 0.099 176.108 176.000 0.015 0.000 0.936 112 Q CA -0.552 55.243 55.803 -0.013 0.000 0.894 112 Q CB 1.596 30.301 28.738 -0.054 0.000 1.252 112 Q HN 0.091 nan 8.270 nan 0.000 0.448 113 N N -1.593 117.120 118.700 0.022 0.000 3.020 113 N HA 0.350 5.090 4.740 -0.000 0.000 0.248 113 N C -2.733 172.702 175.510 -0.124 0.000 1.480 113 N CA -1.469 51.580 53.050 -0.002 0.000 0.874 113 N CB 0.721 39.289 38.487 0.135 0.000 1.433 113 N HN -0.039 nan 8.380 nan 0.000 0.530 114 P HA -0.089 nan 4.420 nan 0.000 0.218 114 P C -0.130 176.782 177.300 -0.647 0.000 1.146 114 P CA 1.628 64.250 63.100 -0.796 0.000 0.820 114 P CB 0.024 30.741 31.700 -1.639 0.000 0.778 115 W N -0.902 120.409 121.300 0.019 0.000 2.818 115 W HA 0.391 5.050 4.660 -0.000 0.000 0.403 115 W C 0.338 176.791 176.519 -0.109 0.000 0.991 115 W CA -0.292 56.914 57.345 -0.232 0.000 1.925 115 W CB 0.153 29.319 29.460 -0.491 0.000 1.166 115 W HN -0.054 nan 8.180 nan 0.000 0.605 116 K N 1.663 122.188 120.400 0.209 0.000 2.581 116 K HA 0.429 4.749 4.320 -0.000 0.000 0.249 116 K C -1.283 175.410 176.600 0.154 0.000 0.966 116 K CA -0.361 56.035 56.287 0.182 0.000 0.811 116 K CB 1.327 33.914 32.500 0.145 0.000 1.223 116 K HN -0.067 nan 8.250 nan 0.000 0.438 117 I N 2.897 123.579 120.570 0.187 0.000 2.382 117 I HA 0.299 4.469 4.170 -0.000 0.000 0.285 117 I C -0.611 175.545 176.117 0.064 0.000 1.007 117 I CA -0.730 60.632 61.300 0.103 0.000 1.142 117 I CB 1.968 40.098 38.000 0.216 0.000 1.289 117 I HN 0.421 nan 8.210 nan 0.000 0.453 118 S N 4.702 120.305 115.700 -0.162 0.000 2.536 118 S HA 0.778 5.247 4.470 -0.000 0.000 0.298 118 S C -1.123 173.199 174.600 -0.464 0.000 1.083 118 S CA -0.579 57.538 58.200 -0.138 0.000 0.995 118 S CB 1.632 64.784 63.200 -0.081 0.000 1.058 118 S HN 0.376 nan 8.310 nan 0.000 0.488 119 Y N -0.023 120.233 120.300 -0.073 0.000 2.669 119 Y HA 0.490 5.040 4.550 -0.000 0.000 0.335 119 Y C -0.127 175.731 175.900 -0.070 0.000 1.116 119 Y CA -1.023 57.022 58.100 -0.092 0.000 1.081 119 Y CB 1.244 39.691 38.460 -0.021 0.000 1.297 119 Y HN 0.666 nan 8.280 nan 0.000 0.484 120 H N 0.663 119.877 119.070 0.239 0.000 2.529 120 H HA 0.463 5.019 4.556 -0.000 0.000 0.348 120 H C -1.357 174.067 175.328 0.160 0.000 1.079 120 H CA -1.034 55.117 56.048 0.173 0.000 1.198 120 H CB 2.041 31.877 29.762 0.123 0.000 1.521 120 H HN 0.395 nan 8.280 nan 0.000 0.514 121 L N 3.256 124.650 121.223 0.286 0.000 2.305 121 L HA 0.138 4.477 4.340 -0.000 0.000 0.281 121 L C 0.159 177.121 176.870 0.153 0.000 1.085 121 L CA -0.320 54.625 54.840 0.175 0.000 0.813 121 L CB 0.643 42.798 42.059 0.160 0.000 1.157 121 L HN 0.624 nan 8.230 nan 0.000 0.436 122 D N 6.259 126.727 120.400 0.114 0.000 2.487 122 D HA 0.005 4.644 4.640 -0.000 0.000 0.243 122 D C -1.774 174.575 176.300 0.083 0.000 1.154 122 D CA -1.110 52.944 54.000 0.091 0.000 0.876 122 D CB 1.623 42.468 40.800 0.075 0.000 1.161 122 D HN 0.445 nan 8.370 nan 0.000 0.478 123 P HA -0.100 nan 4.420 nan 0.000 0.222 123 P C 0.904 178.237 177.300 0.055 0.000 1.147 123 P CA 0.888 64.025 63.100 0.061 0.000 0.790 123 P CB 0.327 32.051 31.700 0.040 0.000 0.780 124 Q N -1.293 118.536 119.800 0.050 0.000 2.408 124 Q HA 0.204 4.544 4.340 -0.000 0.000 0.205 124 Q C 0.933 176.960 176.000 0.044 0.000 0.919 124 Q CA 0.107 55.935 55.803 0.042 0.000 0.932 124 Q CB -0.147 28.612 28.738 0.035 0.000 1.058 124 Q HN 0.151 nan 8.270 nan 0.000 0.517 125 A N 0.457 123.308 122.820 0.052 0.000 2.304 125 A HA 0.235 4.555 4.320 -0.000 0.000 0.271 125 A C -0.106 177.508 177.584 0.050 0.000 1.091 125 A CA -0.450 51.617 52.037 0.049 0.000 0.812 125 A CB 0.563 19.594 19.000 0.051 0.000 1.056 125 A HN 0.354 nan 8.150 nan 0.000 0.489 126 C N 2.648 121.973 119.300 0.040 0.000 2.482 126 C HA 0.471 4.930 4.460 -0.000 0.000 0.378 126 C C -1.055 173.952 174.990 0.027 0.000 1.284 126 C CA -1.447 57.595 59.018 0.039 0.000 1.826 126 C CB -0.150 27.610 27.740 0.032 0.000 2.473 126 C HN 0.713 nan 8.230 nan 0.000 0.562 127 P HA -0.099 nan 4.420 nan 0.000 0.220 127 P C 1.635 178.910 177.300 -0.042 0.000 1.144 127 P CA 1.535 64.651 63.100 0.027 0.000 0.800 127 P CB 0.033 31.836 31.700 0.172 0.000 0.772 128 T N -1.040 113.514 114.554 -0.000 0.000 2.849 128 T HA -0.116 4.234 4.350 -0.000 0.000 0.270 128 T C 1.655 176.339 174.700 -0.028 0.000 1.066 128 T CA 0.966 63.065 62.100 -0.001 0.000 1.130 128 T CB -0.788 68.093 68.868 0.020 0.000 0.864 128 T HN -0.068 nan 8.240 nan 0.000 0.481 129 V N 1.725 121.616 119.914 -0.039 0.000 2.469 129 V HA -0.159 3.961 4.120 -0.000 0.000 0.251 129 V C 2.357 178.351 176.094 -0.167 0.000 1.064 129 V CA 1.085 63.367 62.300 -0.032 0.000 1.066 129 V CB -0.597 31.224 31.823 -0.003 0.000 0.667 129 V HN 0.496 nan 8.190 nan 0.000 0.461 130 I N 0.332 120.742 120.570 -0.268 0.000 2.286 130 I HA -0.178 3.991 4.170 -0.000 0.000 0.248 130 I C 2.251 178.242 176.117 -0.210 0.000 1.115 130 I CA 1.531 62.613 61.300 -0.364 0.000 1.392 130 I CB -1.263 36.391 38.000 -0.578 0.000 1.065 130 I HN 0.351 nan 8.210 nan 0.000 0.418 131 D N 0.688 121.022 120.400 -0.110 0.000 2.117 131 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 131 D C 2.270 178.554 176.300 -0.027 0.000 0.987 131 D CA 1.060 55.038 54.000 -0.037 0.000 0.829 131 D CB -0.239 40.564 40.800 0.006 0.000 0.961 131 D HN 0.453 nan 8.370 nan 0.000 0.460 132 Q N -0.049 119.746 119.800 -0.008 0.000 2.050 132 Q HA -0.127 4.213 4.340 -0.000 0.000 0.202 132 Q C 2.274 178.299 176.000 0.043 0.000 0.980 132 Q CA 0.675 56.518 55.803 0.067 0.000 0.840 132 Q CB -0.181 28.661 28.738 0.174 0.000 0.898 132 Q HN 0.187 nan 8.270 nan 0.000 0.424 133 L N 0.667 121.775 121.223 -0.191 0.000 1.989 133 L HA -0.194 4.145 4.340 -0.000 0.000 0.211 133 L C 2.141 178.893 176.870 -0.197 0.000 1.071 133 L CA 2.122 56.682 54.840 -0.466 0.000 0.749 133 L CB -0.937 40.620 42.059 -0.836 0.000 0.890 133 L HN 0.130 nan 8.230 nan 0.000 0.431 134 T N -0.498 113.968 114.554 -0.146 0.000 2.635 134 T HA -0.295 4.055 4.350 -0.000 0.000 0.267 134 T C 1.716 176.406 174.700 -0.017 0.000 1.040 134 T CA 1.855 63.917 62.100 -0.063 0.000 1.156 134 T CB -0.369 68.480 68.868 -0.032 0.000 0.863 134 T HN 0.577 nan 8.240 nan 0.000 0.430 135 E N 0.544 120.744 120.200 0.000 0.000 2.058 135 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 135 E C 2.288 178.905 176.600 0.027 0.000 0.997 135 E CA 1.245 57.657 56.400 0.022 0.000 0.801 135 E CB -0.262 29.457 29.700 0.031 0.000 0.746 135 E HN 0.465 nan 8.360 nan 0.000 0.450 136 M N 0.350 119.977 119.600 0.045 0.000 2.108 136 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 136 M C 2.160 178.480 176.300 0.034 0.000 1.066 136 M CA 1.419 56.758 55.300 0.064 0.000 1.107 136 M CB 0.010 32.703 32.600 0.155 0.000 1.356 136 M HN 0.214 nan 8.290 nan 0.000 0.406 137 L N -0.342 120.888 121.223 0.011 0.000 2.056 137 L HA -0.221 4.119 4.340 -0.000 0.000 0.207 137 L C 2.553 179.425 176.870 0.004 0.000 1.078 137 L CA 0.911 55.748 54.840 -0.004 0.000 0.749 137 L CB -0.811 41.235 42.059 -0.021 0.000 0.901 137 L HN 0.189 nan 8.230 nan 0.000 0.433 138 K N 0.611 121.019 120.400 0.012 0.000 2.063 138 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 138 K C 1.799 178.406 176.600 0.011 0.000 1.048 138 K CA 1.394 57.692 56.287 0.018 0.000 0.928 138 K CB -0.387 32.127 32.500 0.023 0.000 0.713 138 K HN 0.427 nan 8.250 nan 0.000 0.442 139 E N 0.363 120.570 120.200 0.011 0.000 2.463 139 E HA -0.106 4.244 4.350 -0.000 0.000 0.201 139 E C 1.512 178.111 176.600 -0.003 0.000 1.045 139 E CA 1.203 57.606 56.400 0.006 0.000 0.872 139 E CB -0.157 29.549 29.700 0.010 0.000 0.797 139 E HN 0.474 nan 8.360 nan 0.000 0.538 140 T N -3.394 111.155 114.554 -0.008 0.000 3.055 140 T HA 0.075 4.425 4.350 -0.000 0.000 0.265 140 T C 1.712 176.398 174.700 -0.023 0.000 1.111 140 T CA 0.651 62.739 62.100 -0.020 0.000 1.118 140 T CB 0.212 69.059 68.868 -0.035 0.000 0.909 140 T HN 0.267 nan 8.240 nan 0.000 0.501 141 G N 1.393 110.183 108.800 -0.015 0.000 2.199 141 G HA2 -0.225 3.734 3.960 -0.000 0.000 0.254 141 G HA3 -0.225 3.734 3.960 -0.000 0.000 0.254 141 G C 0.091 174.979 174.900 -0.020 0.000 0.982 141 G CA 0.084 45.172 45.100 -0.020 0.000 0.632 141 G HN 0.671 nan 8.290 nan 0.000 0.529 142 I N 3.419 123.979 120.570 -0.016 0.000 2.496 142 I HA 0.232 4.402 4.170 -0.000 0.000 0.285 142 I C -1.423 174.730 176.117 0.060 0.000 1.080 142 I CA -1.905 59.396 61.300 0.001 0.000 1.404 142 I CB 0.948 38.912 38.000 -0.060 0.000 1.403 142 I HN -0.059 nan 8.210 nan 0.000 0.539 143 P HA 0.043 nan 4.420 nan 0.000 0.267 143 P C -0.616 176.827 177.300 0.239 0.000 1.328 143 P CA 0.355 63.531 63.100 0.126 0.000 0.990 143 P CB 0.795 32.554 31.700 0.098 0.000 1.168 144 V N 4.398 124.430 119.914 0.198 0.000 2.962 144 V HA 0.549 4.668 4.120 -0.000 0.000 0.313 144 V C -0.962 175.223 176.094 0.151 0.000 1.099 144 V CA -0.690 61.777 62.300 0.280 0.000 0.971 144 V CB 2.683 34.659 31.823 0.255 0.000 1.028 144 V HN 0.583 nan 8.190 nan 0.000 0.430 145 Q N 3.428 123.314 119.800 0.145 0.000 2.421 145 Q HA 0.810 5.150 4.340 -0.000 0.000 0.280 145 Q C -2.103 173.955 176.000 0.097 0.000 1.085 145 Q CA -0.899 54.957 55.803 0.089 0.000 0.807 145 Q CB 2.487 31.258 28.738 0.055 0.000 1.405 145 Q HN 0.481 nan 8.270 nan 0.000 0.419 146 V N 2.840 122.799 119.914 0.075 0.000 2.417 146 V HA 0.430 4.549 4.120 -0.000 0.000 0.291 146 V C -0.521 175.634 176.094 0.100 0.000 1.024 146 V CA -0.773 61.572 62.300 0.075 0.000 0.861 146 V CB 1.473 33.310 31.823 0.024 0.000 0.985 146 V HN 0.695 nan 8.190 nan 0.000 0.436 147 I N 5.292 125.937 120.570 0.125 0.000 2.339 147 I HA 0.438 4.608 4.170 -0.000 0.000 0.290 147 I C -0.562 175.703 176.117 0.246 0.000 0.994 147 I CA -0.363 61.026 61.300 0.150 0.000 1.191 147 I CB 1.158 39.226 38.000 0.113 0.000 1.343 147 I HN 0.586 nan 8.210 nan 0.000 0.458 148 F N 6.428 126.412 119.950 0.058 0.000 2.477 148 F HA 0.579 5.106 4.527 -0.000 0.000 0.335 148 F C -0.205 175.639 175.800 0.072 0.000 1.130 148 F CA -0.317 57.722 58.000 0.065 0.000 0.948 148 F CB 1.306 40.341 39.000 0.059 0.000 1.154 148 F HN 0.592 nan 8.300 nan 0.000 0.439 149 S N 2.266 117.887 115.700 -0.132 0.000 2.564 149 S HA 0.470 4.940 4.470 -0.000 0.000 0.274 149 S C -0.196 174.249 174.600 -0.258 0.000 1.124 149 S CA -0.415 57.652 58.200 -0.222 0.000 0.869 149 S CB 1.651 64.829 63.200 -0.036 0.000 1.105 149 S HN 0.852 nan 8.310 nan 0.000 0.472 150 S N 0.382 115.952 115.700 -0.217 0.000 3.445 150 S HA -0.152 4.318 4.470 -0.000 0.000 0.319 150 S C 1.380 175.868 174.600 -0.187 0.000 1.209 150 S CA 1.511 59.625 58.200 -0.142 0.000 0.934 150 S CB -1.896 61.274 63.200 -0.049 0.000 0.999 150 S HN 2.566 nan 8.310 nan 0.000 0.582 151 G N 1.212 109.745 108.800 -0.445 0.000 2.186 151 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.266 151 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.266 151 G C 0.457 175.392 174.900 0.058 0.000 0.982 151 G CA 1.627 46.512 45.100 -0.358 0.000 0.670 151 G HN 1.040 nan 8.290 nan 0.000 0.533 152 K N -1.939 118.524 120.400 0.105 0.000 2.658 152 K HA 0.204 4.524 4.320 -0.000 0.000 0.202 152 K C -0.482 176.355 176.600 0.395 0.000 1.563 152 K CA -0.125 56.336 56.287 0.290 0.000 1.129 152 K CB 0.624 33.197 32.500 0.122 0.000 1.507 152 K HN 0.111 nan 8.250 nan 0.000 0.581 153 D N 2.515 123.107 120.400 0.321 0.000 2.277 153 D HA 0.239 4.879 4.640 -0.000 0.000 0.249 153 D C -0.744 175.782 176.300 0.376 0.000 1.134 153 D CA -0.146 54.057 54.000 0.338 0.000 0.863 153 D CB 2.222 43.159 40.800 0.228 0.000 1.143 153 D HN -0.081 nan 8.370 nan 0.000 0.458 154 V N 3.412 123.509 119.914 0.305 0.000 2.444 154 V HA 0.265 4.385 4.120 -0.000 0.000 0.294 154 V C -0.359 175.866 176.094 0.219 0.000 1.022 154 V CA -0.809 61.645 62.300 0.258 0.000 0.850 154 V CB 2.060 33.980 31.823 0.162 0.000 0.992 154 V HN 0.388 nan 8.190 nan 0.000 0.426 155 D N 4.653 125.166 120.400 0.187 0.000 2.505 155 D HA 0.545 5.184 4.640 -0.000 0.000 0.249 155 D C -0.990 175.413 176.300 0.170 0.000 1.082 155 D CA -0.418 53.682 54.000 0.167 0.000 0.839 155 D CB 2.905 43.785 40.800 0.132 0.000 1.317 155 D HN 0.183 nan 8.370 nan 0.000 0.497 156 L N 2.502 123.853 121.223 0.213 0.000 2.280 156 L HA 0.471 4.811 4.340 -0.000 0.000 0.287 156 L C -0.257 176.800 176.870 0.313 0.000 1.023 156 L CA -0.235 54.760 54.840 0.259 0.000 0.819 156 L CB 0.980 43.213 42.059 0.289 0.000 1.212 156 L HN 0.201 nan 8.230 nan 0.000 0.420 157 L N 4.034 125.386 121.223 0.214 0.000 2.327 157 L HA 0.682 5.022 4.340 -0.000 0.000 0.258 157 L C -2.383 174.352 176.870 -0.226 0.000 1.024 157 L CA -2.143 52.664 54.840 -0.054 0.000 0.825 157 L CB 2.226 44.247 42.059 -0.063 0.000 1.386 157 L HN 0.296 nan 8.230 nan 0.000 0.417 158 P HA 0.078 nan 4.420 nan 0.000 0.269 158 P C -0.179 176.997 177.300 -0.207 0.000 1.215 158 P CA -0.173 62.594 63.100 -0.555 0.000 0.780 158 P CB 0.510 31.721 31.700 -0.814 0.000 0.898 159 Q N 1.329 121.089 119.800 -0.067 0.000 2.226 159 Q HA -0.173 4.166 4.340 -0.000 0.000 0.204 159 Q C 1.595 177.535 176.000 -0.100 0.000 0.975 159 Q CA 1.379 57.155 55.803 -0.045 0.000 0.866 159 Q CB -0.211 28.525 28.738 -0.003 0.000 0.915 159 Q HN 0.413 nan 8.270 nan 0.000 0.440 160 R N 0.010 120.376 120.500 -0.223 0.000 2.316 160 R HA 0.042 4.382 4.340 -0.000 0.000 0.202 160 R C 1.295 177.475 176.300 -0.200 0.000 1.029 160 R CA 0.025 55.960 56.100 -0.275 0.000 1.018 160 R CB 0.164 30.041 30.300 -0.705 0.000 0.888 160 R HN -0.013 nan 8.270 nan 0.000 0.471 161 S N 0.361 115.941 115.700 -0.200 0.000 2.521 161 S HA 0.277 4.747 4.470 -0.000 0.000 0.278 161 S C -0.823 173.804 174.600 0.045 0.000 1.140 161 S CA -0.098 58.065 58.200 -0.060 0.000 1.028 161 S CB 0.467 63.560 63.200 -0.179 0.000 1.203 161 S HN 0.530 nan 8.310 nan 0.000 0.491 162 N N -0.201 118.536 118.700 0.062 0.000 5.244 162 N HA -0.140 4.600 4.740 -0.000 0.000 0.373 162 N C -0.334 175.205 175.510 0.049 0.000 1.667 162 N CA 0.960 54.036 53.050 0.043 0.000 2.596 162 N CB -1.095 37.398 38.487 0.011 0.000 0.527 162 N HN 0.596 nan 8.380 nan 0.000 0.673 163 K N -0.048 120.354 120.400 0.003 0.000 2.113 163 K HA -0.097 4.223 4.320 -0.000 0.000 0.208 163 K C 1.925 178.489 176.600 -0.061 0.000 1.047 163 K CA 1.974 58.241 56.287 -0.033 0.000 0.928 163 K CB -0.589 31.870 32.500 -0.067 0.000 0.716 163 K HN 0.640 nan 8.250 nan 0.000 0.446 164 G N 1.769 110.530 108.800 -0.066 0.000 2.433 164 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 164 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 164 G C 1.360 176.258 174.900 -0.004 0.000 1.186 164 G CA 0.666 45.728 45.100 -0.063 0.000 0.779 164 G HN 0.194 nan 8.290 nan 0.000 0.543 165 N N 1.238 119.975 118.700 0.061 0.000 2.166 165 N HA -0.074 4.666 4.740 -0.000 0.000 0.186 165 N C 2.502 178.106 175.510 0.156 0.000 1.019 165 N CA 1.225 54.371 53.050 0.161 0.000 0.856 165 N CB -0.417 38.216 38.487 0.244 0.000 0.993 165 N HN 0.306 nan 8.380 nan 0.000 0.426 166 A N 0.392 123.239 122.820 0.045 0.000 1.933 166 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 166 A C 2.409 179.839 177.584 -0.258 0.000 1.175 166 A CA 1.834 53.678 52.037 -0.321 0.000 0.628 166 A CB -0.989 17.855 19.000 -0.259 0.000 0.814 166 A HN 0.258 nan 8.150 nan 0.000 0.444 167 T N 0.151 114.617 114.554 -0.147 0.000 2.708 167 T HA -0.180 4.170 4.350 -0.000 0.000 0.266 167 T C 2.072 176.695 174.700 -0.127 0.000 1.037 167 T CA 1.796 63.806 62.100 -0.150 0.000 1.146 167 T CB -0.293 68.504 68.868 -0.118 0.000 0.865 167 T HN 0.639 nan 8.240 nan 0.000 0.435 168 Q N -0.470 119.296 119.800 -0.057 0.000 2.124 168 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 168 Q C 2.032 178.011 176.000 -0.035 0.000 0.977 168 Q CA 1.545 57.332 55.803 -0.027 0.000 0.850 168 Q CB -0.335 28.423 28.738 0.033 0.000 0.901 168 Q HN 0.696 nan 8.270 nan 0.000 0.429 169 Y N 0.946 121.141 120.300 -0.174 0.000 2.181 169 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 169 Y C 2.043 177.782 175.900 -0.269 0.000 1.146 169 Y CA 1.053 59.023 58.100 -0.216 0.000 1.164 169 Y CB -0.073 38.145 38.460 -0.403 0.000 0.982 169 Y HN 0.101 nan 8.280 nan 0.000 0.515 170 L N 0.941 121.929 121.223 -0.392 0.000 2.046 170 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 170 L C 2.259 178.883 176.870 -0.410 0.000 1.077 170 L CA 1.846 56.367 54.840 -0.532 0.000 0.747 170 L CB -0.908 40.838 42.059 -0.522 0.000 0.896 170 L HN 0.347 nan 8.230 nan 0.000 0.432 171 Q N -1.022 118.609 119.800 -0.282 0.000 2.061 171 Q HA -0.308 4.032 4.340 -0.000 0.000 0.204 171 Q C 2.258 178.135 176.000 -0.206 0.000 0.984 171 Q CA 2.145 57.822 55.803 -0.211 0.000 0.846 171 Q CB -0.300 28.359 28.738 -0.131 0.000 0.902 171 Q HN 0.655 nan 8.270 nan 0.000 0.421 172 Q N -0.120 119.559 119.800 -0.202 0.000 2.084 172 Q HA -0.255 4.085 4.340 -0.000 0.000 0.202 172 Q C 1.955 177.815 176.000 -0.233 0.000 0.978 172 Q CA 1.627 57.321 55.803 -0.182 0.000 0.844 172 Q CB -0.084 28.565 28.738 -0.148 0.000 0.898 172 Q HN 0.460 nan 8.270 nan 0.000 0.426 173 H N -0.141 118.656 119.070 -0.454 0.000 2.387 173 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 173 H C 1.369 176.484 175.328 -0.355 0.000 1.099 173 H CA 1.746 57.520 56.048 -0.457 0.000 1.315 173 H CB 0.048 29.423 29.762 -0.644 0.000 1.380 173 H HN 0.253 nan 8.280 nan 0.000 0.513 174 L N -0.585 120.404 121.223 -0.390 0.000 2.607 174 L HA 0.295 4.635 4.340 -0.000 0.000 0.228 174 L C 1.136 177.849 176.870 -0.262 0.000 1.123 174 L CA 0.294 54.877 54.840 -0.427 0.000 0.890 174 L CB 0.084 41.791 42.059 -0.586 0.000 1.103 174 L HN 0.423 nan 8.230 nan 0.000 0.468 175 A N 0.297 122.992 122.820 -0.208 0.000 2.791 175 A HA -0.205 4.115 4.320 -0.000 0.000 0.292 175 A C 0.339 177.875 177.584 -0.079 0.000 1.487 175 A CA 0.881 52.843 52.037 -0.125 0.000 0.760 175 A CB -1.634 17.304 19.000 -0.104 0.000 1.031 175 A HN 0.265 nan 8.150 nan 0.000 0.503 176 M N 0.640 120.185 119.600 -0.091 0.000 2.336 176 M HA 0.417 4.897 4.480 -0.000 0.000 0.342 176 M C 0.337 176.615 176.300 -0.037 0.000 1.128 176 M CA -0.391 54.884 55.300 -0.042 0.000 1.016 176 M CB 1.306 33.880 32.600 -0.043 0.000 1.665 176 M HN 0.381 nan 8.290 nan 0.000 0.445 177 E N 3.059 123.255 120.200 -0.007 0.000 2.349 177 E HA 0.254 4.604 4.350 -0.000 0.000 0.262 177 E C -1.727 174.876 176.600 0.006 0.000 1.088 177 E CA -1.777 54.624 56.400 0.001 0.000 0.899 177 E CB 0.428 30.140 29.700 0.019 0.000 1.044 177 E HN 0.327 nan 8.360 nan 0.000 0.420 178 P HA -0.158 nan 4.420 nan 0.000 0.216 178 P C 1.280 178.601 177.300 0.035 0.000 1.150 178 P CA 1.683 64.790 63.100 0.010 0.000 0.837 178 P CB 0.183 31.893 31.700 0.016 0.000 0.786 179 S N -1.119 114.613 115.700 0.053 0.000 2.474 179 S HA -0.161 4.309 4.470 -0.000 0.000 0.235 179 S C 1.661 176.383 174.600 0.204 0.000 0.997 179 S CA 0.929 59.184 58.200 0.092 0.000 0.949 179 S CB -0.991 62.250 63.200 0.068 0.000 0.766 179 S HN 0.274 nan 8.310 nan 0.000 0.517 180 Q N 0.737 120.621 119.800 0.139 0.000 2.247 180 Q HA 0.228 4.568 4.340 -0.000 0.000 0.204 180 Q C -0.452 175.502 176.000 -0.077 0.000 0.872 180 Q CA 0.120 56.000 55.803 0.129 0.000 0.951 180 Q CB 0.719 29.500 28.738 0.072 0.000 1.099 180 Q HN 0.428 nan 8.270 nan 0.000 0.501 181 T N 1.094 115.616 114.554 -0.053 0.000 2.823 181 T HA 0.503 4.853 4.350 -0.000 0.000 0.279 181 T C -1.185 173.418 174.700 -0.162 0.000 0.998 181 T CA -0.525 61.490 62.100 -0.141 0.000 0.994 181 T CB 1.554 70.377 68.868 -0.075 0.000 0.960 181 T HN -0.026 nan 8.240 nan 0.000 0.448 182 L N 4.859 125.947 121.223 -0.226 0.000 2.372 182 L HA 0.709 5.049 4.340 -0.000 0.000 0.274 182 L C -0.673 176.186 176.870 -0.019 0.000 0.988 182 L CA -0.846 53.931 54.840 -0.104 0.000 0.833 182 L CB 1.326 43.308 42.059 -0.128 0.000 1.236 182 L HN 0.541 nan 8.230 nan 0.000 0.410 183 V N 1.856 121.785 119.914 0.026 0.000 2.483 183 V HA 0.768 4.888 4.120 -0.000 0.000 0.295 183 V C -0.428 175.723 176.094 0.095 0.000 1.035 183 V CA -0.549 61.742 62.300 -0.015 0.000 0.896 183 V CB 1.172 32.889 31.823 -0.176 0.000 0.986 183 V HN 0.871 nan 8.190 nan 0.000 0.447 184 C N 3.871 123.229 119.300 0.098 0.000 2.396 184 C HA 1.014 5.474 4.460 -0.000 0.000 0.321 184 C C 0.715 175.811 174.990 0.176 0.000 1.233 184 C CA 0.082 59.230 59.018 0.216 0.000 1.440 184 C CB 0.316 28.200 27.740 0.239 0.000 2.110 184 C HN 1.455 nan 8.230 nan 0.000 0.473 185 G N 1.454 110.447 108.800 0.322 0.000 2.727 185 G HA2 0.709 4.669 3.960 -0.000 0.000 0.289 185 G HA3 0.709 4.669 3.960 -0.000 0.000 0.289 185 G C -0.501 174.545 174.900 0.243 0.000 1.418 185 G CA -0.106 45.152 45.100 0.263 0.000 0.818 185 G HN 0.635 nan 8.290 nan 0.000 0.486 186 D N -2.412 118.081 120.400 0.155 0.000 2.410 186 D HA 0.131 4.771 4.640 -0.000 0.000 0.275 186 D C 0.768 177.101 176.300 0.055 0.000 1.152 186 D CA 0.896 54.940 54.000 0.074 0.000 0.825 186 D CB 0.504 41.319 40.800 0.024 0.000 1.312 186 D HN 0.698 nan 8.370 nan 0.000 0.532 187 S N -1.417 114.328 115.700 0.075 0.000 2.840 187 S HA 0.561 5.030 4.470 -0.000 0.000 0.307 187 S C 1.403 176.027 174.600 0.040 0.000 1.180 187 S CA -0.104 58.120 58.200 0.039 0.000 0.846 187 S CB 0.905 64.115 63.200 0.016 0.000 1.233 187 S HN -0.041 nan 8.310 nan 0.000 0.548 188 G N 1.459 110.263 108.800 0.007 0.000 2.448 188 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 188 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 188 G C 1.021 175.926 174.900 0.008 0.000 1.127 188 G CA 1.079 46.184 45.100 0.009 0.000 0.766 188 G HN 0.922 nan 8.290 nan 0.000 0.552 189 N N 0.342 119.053 118.700 0.018 0.000 2.449 189 N HA 0.023 4.763 4.740 -0.000 0.000 0.191 189 N C 0.587 176.085 175.510 -0.020 0.000 1.161 189 N CA 0.646 53.705 53.050 0.016 0.000 0.863 189 N CB 0.105 38.616 38.487 0.041 0.000 0.980 189 N HN 0.177 nan 8.380 nan 0.000 0.458 190 D N -0.034 120.347 120.400 -0.031 0.000 2.449 190 D HA 0.203 4.843 4.640 -0.000 0.000 0.210 190 D C 1.729 177.907 176.300 -0.203 0.000 1.094 190 D CA -0.180 53.759 54.000 -0.101 0.000 0.846 190 D CB 0.551 41.359 40.800 0.014 0.000 1.003 190 D HN 0.247 nan 8.370 nan 0.000 0.504 191 I N 1.579 122.048 120.570 -0.167 0.000 2.248 191 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 191 I C 2.494 178.355 176.117 -0.427 0.000 1.107 191 I CA 1.467 62.519 61.300 -0.412 0.000 1.373 191 I CB -0.296 37.413 38.000 -0.484 0.000 1.055 191 I HN 0.030 nan 8.210 nan 0.000 0.418 192 G N 0.862 109.505 108.800 -0.261 0.000 2.450 192 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.220 192 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.220 192 G C 1.689 176.453 174.900 -0.226 0.000 1.130 192 G CA 0.458 45.444 45.100 -0.190 0.000 0.760 192 G HN 0.295 nan 8.290 nan 0.000 0.557 193 L N -0.812 120.191 121.223 -0.366 0.000 2.046 193 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 193 L C 2.582 179.182 176.870 -0.450 0.000 1.077 193 L CA 0.940 55.501 54.840 -0.466 0.000 0.747 193 L CB -0.417 41.208 42.059 -0.724 0.000 0.896 193 L HN 0.208 nan 8.230 nan 0.000 0.432 194 F N -0.167 119.671 119.950 -0.187 0.000 2.661 194 F HA -0.076 4.451 4.527 -0.000 0.000 0.298 194 F C 2.284 178.141 175.800 0.094 0.000 1.137 194 F CA 0.426 58.365 58.000 -0.101 0.000 1.454 194 F CB -0.273 38.384 39.000 -0.572 0.000 1.103 194 F HN 0.090 nan 8.300 nan 0.000 0.577 195 E N 0.046 120.274 120.200 0.046 0.000 2.358 195 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 195 E C 1.289 177.984 176.600 0.159 0.000 1.010 195 E CA 0.827 57.320 56.400 0.155 0.000 0.856 195 E CB -0.133 29.577 29.700 0.017 0.000 0.795 195 E HN 0.358 nan 8.360 nan 0.000 0.504 196 T N -2.133 112.484 114.554 0.106 0.000 2.754 196 T HA 0.138 4.487 4.350 -0.000 0.000 0.286 196 T C 1.100 175.877 174.700 0.128 0.000 0.997 196 T CA -0.566 61.584 62.100 0.084 0.000 0.982 196 T CB 1.570 70.450 68.868 0.020 0.000 1.027 196 T HN -0.246 nan 8.240 nan 0.000 0.529 197 S N 0.340 116.089 115.700 0.081 0.000 2.603 197 S HA 0.378 4.848 4.470 -0.000 0.000 0.220 197 S C 1.155 175.781 174.600 0.044 0.000 0.967 197 S CA -0.099 58.142 58.200 0.069 0.000 0.920 197 S CB -0.733 62.497 63.200 0.050 0.000 0.773 197 S HN 0.988 nan 8.310 nan 0.000 0.529 198 A N 2.098 124.943 122.820 0.042 0.000 2.386 198 A HA 0.461 4.781 4.320 -0.000 0.000 0.246 198 A C 0.439 178.030 177.584 0.012 0.000 1.089 198 A CA -0.350 51.696 52.037 0.014 0.000 0.790 198 A CB 0.303 19.297 19.000 -0.010 0.000 1.042 198 A HN 0.190 nan 8.150 nan 0.000 0.497 199 R N -0.155 120.302 120.500 -0.073 0.000 2.594 199 R HA 0.527 4.867 4.340 -0.000 0.000 0.272 199 R C 0.389 176.673 176.300 -0.027 0.000 1.074 199 R CA 0.158 56.089 56.100 -0.282 0.000 1.105 199 R CB 0.045 29.834 30.300 -0.851 0.000 1.008 199 R HN 0.932 nan 8.270 nan 0.000 0.472 200 G N -0.815 108.134 108.800 0.249 0.000 2.612 200 G HA2 0.523 4.483 3.960 -0.000 0.000 0.298 200 G HA3 0.523 4.483 3.960 -0.000 0.000 0.298 200 G C -1.619 173.730 174.900 0.748 0.000 1.336 200 G CA -0.489 44.965 45.100 0.591 0.000 0.953 200 G HN 0.401 nan 8.290 nan 0.000 0.482 201 V N 2.120 122.452 119.914 0.697 0.000 2.577 201 V HA 0.665 4.785 4.120 -0.000 0.000 0.303 201 V C -0.853 175.474 176.094 0.387 0.000 1.042 201 V CA -0.925 61.703 62.300 0.546 0.000 0.872 201 V CB 1.299 33.426 31.823 0.506 0.000 0.998 201 V HN 0.618 nan 8.190 nan 0.000 0.423 202 I N 7.493 128.123 120.570 0.100 0.000 2.321 202 I HA 0.384 4.554 4.170 -0.000 0.000 0.291 202 I C 0.272 176.350 176.117 -0.065 0.000 0.998 202 I CA -0.882 60.380 61.300 -0.062 0.000 1.227 202 I CB 1.886 39.681 38.000 -0.341 0.000 1.368 202 I HN 0.653 nan 8.210 nan 0.000 0.466 203 V N 3.747 123.654 119.914 -0.011 0.000 2.999 203 V HA 0.144 4.263 4.120 -0.000 0.000 0.307 203 V C 1.475 177.497 176.094 -0.121 0.000 1.084 203 V CA -0.397 61.868 62.300 -0.057 0.000 1.155 203 V CB 0.728 32.508 31.823 -0.071 0.000 0.975 203 V HN 0.864 nan 8.190 nan 0.000 0.490 204 R N 3.149 123.573 120.500 -0.127 0.000 2.105 204 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 204 R C 1.699 177.925 176.300 -0.123 0.000 1.135 204 R CA 2.098 58.120 56.100 -0.131 0.000 0.967 204 R CB -0.697 29.543 30.300 -0.099 0.000 0.861 204 R HN 1.016 nan 8.270 nan 0.000 0.442 205 N N 0.085 118.692 118.700 -0.154 0.000 2.375 205 N HA 0.055 4.795 4.740 -0.000 0.000 0.220 205 N C -0.534 174.904 175.510 -0.119 0.000 1.170 205 N CA 0.481 53.442 53.050 -0.149 0.000 0.833 205 N CB -0.024 38.311 38.487 -0.253 0.000 1.069 205 N HN 0.182 nan 8.380 nan 0.000 0.479 206 A N 0.670 123.431 122.820 -0.099 0.000 2.425 206 A HA 0.104 4.424 4.320 -0.000 0.000 0.242 206 A C 0.672 178.231 177.584 -0.041 0.000 1.077 206 A CA -0.231 51.768 52.037 -0.064 0.000 0.781 206 A CB 0.431 19.390 19.000 -0.068 0.000 1.020 206 A HN 0.280 nan 8.150 nan 0.000 0.494 207 Q N 0.931 120.717 119.800 -0.022 0.000 2.394 207 Q HA 0.126 4.465 4.340 -0.000 0.000 0.248 207 Q C -1.564 174.435 176.000 -0.002 0.000 0.992 207 Q CA -1.635 54.156 55.803 -0.020 0.000 0.888 207 Q CB -0.060 28.661 28.738 -0.028 0.000 1.257 207 Q HN 0.454 nan 8.270 nan 0.000 0.462 208 P HA -0.245 nan 4.420 nan 0.000 0.216 208 P C 1.135 178.482 177.300 0.079 0.000 1.157 208 P CA 1.705 64.819 63.100 0.024 0.000 0.880 208 P CB 0.186 31.885 31.700 -0.002 0.000 0.791 209 E N -0.150 120.084 120.200 0.055 0.000 2.153 209 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 209 E C 1.942 178.677 176.600 0.223 0.000 0.988 209 E CA 1.213 57.695 56.400 0.137 0.000 0.811 209 E CB -1.355 28.370 29.700 0.042 0.000 0.746 209 E HN 0.201 nan 8.360 nan 0.000 0.466 210 L N 0.849 122.159 121.223 0.145 0.000 2.072 210 L HA 0.014 4.353 4.340 -0.000 0.000 0.205 210 L C 2.466 179.463 176.870 0.212 0.000 1.079 210 L CA 1.211 56.150 54.840 0.165 0.000 0.752 210 L CB -0.491 41.609 42.059 0.069 0.000 0.906 210 L HN 0.080 nan 8.230 nan 0.000 0.436 211 L N -0.969 120.338 121.223 0.141 0.000 2.046 211 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 211 L C 2.691 179.700 176.870 0.231 0.000 1.077 211 L CA 1.667 56.584 54.840 0.128 0.000 0.747 211 L CB -0.954 41.140 42.059 0.058 0.000 0.896 211 L HN 0.500 nan 8.230 nan 0.000 0.432 212 H N -0.939 118.223 119.070 0.153 0.000 2.353 212 H HA -0.279 4.277 4.556 -0.000 0.000 0.300 212 H C 2.177 177.627 175.328 0.203 0.000 1.090 212 H CA 2.152 58.289 56.048 0.147 0.000 1.327 212 H CB -0.123 29.719 29.762 0.135 0.000 1.383 212 H HN 0.457 nan 8.280 nan 0.000 0.508 213 W N 1.119 122.445 121.300 0.043 0.000 2.335 213 W HA -0.292 4.367 4.660 -0.000 0.000 0.311 213 W C 2.399 178.966 176.519 0.080 0.000 1.213 213 W CA 2.111 59.495 57.345 0.065 0.000 1.274 213 W CB -0.852 28.671 29.460 0.105 0.000 1.148 213 W HN 0.249 nan 8.180 nan 0.000 0.498 214 Y N 1.572 121.955 120.300 0.139 0.000 2.181 214 Y HA -0.278 4.272 4.550 -0.000 0.000 0.288 214 Y C 2.111 177.895 175.900 -0.195 0.000 1.146 214 Y CA 2.505 60.577 58.100 -0.047 0.000 1.164 214 Y CB -0.686 37.774 38.460 0.000 0.000 0.982 214 Y HN -0.136 nan 8.280 nan 0.000 0.515 215 D N -0.241 120.133 120.400 -0.045 0.000 2.218 215 D HA -0.176 4.464 4.640 -0.000 0.000 0.204 215 D C 1.901 177.991 176.300 -0.349 0.000 0.976 215 D CA 1.553 55.466 54.000 -0.146 0.000 0.853 215 D CB -0.134 40.649 40.800 -0.028 0.000 0.939 215 D HN 0.606 nan 8.370 nan 0.000 0.481 216 Q N -1.788 117.716 119.800 -0.494 0.000 2.324 216 Q HA 0.018 4.357 4.340 -0.000 0.000 0.207 216 Q C 1.207 176.633 176.000 -0.955 0.000 0.928 216 Q CA 0.473 55.858 55.803 -0.697 0.000 0.890 216 Q CB 0.224 28.512 28.738 -0.750 0.000 1.001 216 Q HN 0.367 nan 8.270 nan 0.000 0.517 217 W N 0.488 121.247 121.300 -0.902 0.000 3.008 217 W HA 0.334 4.994 4.660 -0.000 0.000 0.355 217 W C 0.724 176.797 176.519 -0.743 0.000 1.095 217 W CA -0.468 56.335 57.345 -0.904 0.000 1.738 217 W CB 0.379 29.023 29.460 -1.358 0.000 1.091 217 W HN -0.061 nan 8.180 nan 0.000 0.574 218 G N 1.899 110.313 108.800 -0.644 0.000 2.225 218 G HA2 0.108 4.068 3.960 -0.000 0.000 0.245 218 G HA3 0.108 4.068 3.960 -0.000 0.000 0.245 218 G C -0.351 174.480 174.900 -0.115 0.000 1.249 218 G CA 0.303 45.090 45.100 -0.521 0.000 0.919 218 G HN -0.059 nan 8.290 nan 0.000 0.486 219 D N 0.117 120.727 120.400 0.350 0.000 2.621 219 D HA 0.290 4.930 4.640 -0.000 0.000 0.255 219 D C 1.987 178.358 176.300 0.119 0.000 1.122 219 D CA 0.056 54.136 54.000 0.133 0.000 1.096 219 D CB 1.662 42.522 40.800 0.101 0.000 1.282 219 D HN 0.312 nan 8.370 nan 0.000 0.619 220 S N -0.130 115.620 115.700 0.084 0.000 2.419 220 S HA -0.196 4.274 4.470 -0.000 0.000 0.233 220 S C 1.579 176.306 174.600 0.213 0.000 1.016 220 S CA 0.930 59.215 58.200 0.142 0.000 0.974 220 S CB -0.330 62.934 63.200 0.106 0.000 0.786 220 S HN 0.573 nan 8.310 nan 0.000 0.492 221 R N 0.772 121.319 120.500 0.077 0.000 2.276 221 R HA 0.135 4.475 4.340 -0.000 0.000 0.203 221 R C -0.227 176.226 176.300 0.254 0.000 1.017 221 R CA 0.381 56.544 56.100 0.105 0.000 1.010 221 R CB -0.618 29.623 30.300 -0.098 0.000 0.900 221 R HN 0.533 nan 8.270 nan 0.000 0.469 222 H N -0.151 119.216 119.070 0.495 0.000 2.489 222 H HA 0.204 4.760 4.556 -0.000 0.000 0.322 222 H C -1.707 173.992 175.328 0.618 0.000 1.091 222 H CA -0.796 55.594 56.048 0.570 0.000 1.291 222 H CB 1.152 31.230 29.762 0.526 0.000 1.436 222 H HN 0.102 nan 8.280 nan 0.000 0.480 223 Y N 2.990 123.609 120.300 0.531 0.000 2.331 223 Y HA 0.308 4.857 4.550 -0.000 0.000 0.334 223 Y C -0.548 175.347 175.900 -0.007 0.000 0.960 223 Y CA -1.133 57.075 58.100 0.179 0.000 1.130 223 Y CB 0.830 39.277 38.460 -0.022 0.000 1.164 223 Y HN 0.491 nan 8.280 nan 0.000 0.458 224 R N 5.036 125.088 120.500 -0.746 0.000 2.248 224 R HA 0.422 4.762 4.340 -0.000 0.000 0.337 224 R C -0.483 175.214 176.300 -1.005 0.000 1.106 224 R CA -0.064 55.556 56.100 -0.800 0.000 0.959 224 R CB 0.284 30.137 30.300 -0.746 0.000 1.075 224 R HN 0.819 nan 8.270 nan 0.000 0.480 225 A N 2.824 125.242 122.820 -0.669 0.000 2.407 225 A HA 0.089 4.409 4.320 -0.000 0.000 0.248 225 A C 1.023 178.456 177.584 -0.252 0.000 1.082 225 A CA -0.119 51.677 52.037 -0.402 0.000 0.785 225 A CB 0.597 19.581 19.000 -0.025 0.000 1.020 225 A HN 0.745 nan 8.150 nan 0.000 0.489 226 Q N 0.615 120.330 119.800 -0.141 0.000 2.212 226 Q HA 0.018 4.358 4.340 -0.000 0.000 0.199 226 Q C 0.366 176.335 176.000 -0.051 0.000 0.950 226 Q CA 0.706 56.453 55.803 -0.094 0.000 0.863 226 Q CB 0.047 28.754 28.738 -0.052 0.000 0.944 226 Q HN 0.740 nan 8.270 nan 0.000 0.465 227 S N 1.216 116.906 115.700 -0.018 0.000 2.601 227 S HA 0.241 4.711 4.470 -0.000 0.000 0.271 227 S C 0.091 174.687 174.600 -0.006 0.000 1.305 227 S CA -0.655 57.549 58.200 0.007 0.000 1.022 227 S CB 1.327 64.548 63.200 0.034 0.000 0.940 227 S HN 0.302 nan 8.310 nan 0.000 0.525 228 S N 1.364 117.075 115.700 0.019 0.000 2.681 228 S HA 0.637 5.106 4.470 -0.000 0.000 0.299 228 S C 0.090 174.715 174.600 0.042 0.000 1.113 228 S CA -0.652 57.526 58.200 -0.036 0.000 1.013 228 S CB 0.419 63.612 63.200 -0.012 0.000 1.076 228 S HN 0.855 nan 8.310 nan 0.000 0.534 229 H N 0.337 119.407 119.070 -0.001 0.000 1.452 229 H HA -0.293 4.263 4.556 -0.000 0.000 0.090 229 H C 1.777 177.084 175.328 -0.035 0.000 2.537 229 H CA 0.821 56.864 56.048 -0.008 0.000 1.901 229 H CB -1.673 28.073 29.762 -0.027 0.000 2.257 229 H HN 1.002 nan 8.280 nan 0.000 0.961 230 A N 0.971 123.826 122.820 0.059 0.000 2.024 230 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 230 A C 2.525 180.067 177.584 -0.070 0.000 1.164 230 A CA 2.695 54.649 52.037 -0.139 0.000 0.643 230 A CB -1.228 17.584 19.000 -0.314 0.000 0.806 230 A HN 0.775 nan 8.150 nan 0.000 0.451 231 G N -0.603 108.214 108.800 0.027 0.000 2.432 231 G HA2 0.007 3.966 3.960 -0.000 0.000 0.219 231 G HA3 0.007 3.966 3.960 -0.000 0.000 0.219 231 G C 1.623 176.548 174.900 0.042 0.000 1.135 231 G CA 1.228 46.375 45.100 0.078 0.000 0.767 231 G HN 0.803 nan 8.290 nan 0.000 0.550 232 A N 0.555 123.401 122.820 0.044 0.000 2.015 232 A HA 0.127 4.447 4.320 -0.000 0.000 0.219 232 A C 2.336 179.980 177.584 0.099 0.000 1.163 232 A CA 0.962 53.044 52.037 0.074 0.000 0.646 232 A CB -0.235 18.803 19.000 0.062 0.000 0.806 232 A HN 0.402 nan 8.150 nan 0.000 0.448 233 I N -0.646 119.949 120.570 0.042 0.000 2.286 233 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 233 I C 2.356 178.480 176.117 0.012 0.000 1.104 233 I CA 0.928 62.251 61.300 0.038 0.000 1.397 233 I CB -0.338 37.615 38.000 -0.079 0.000 1.072 233 I HN 0.277 nan 8.210 nan 0.000 0.417 234 L N 0.536 121.727 121.223 -0.053 0.000 2.046 234 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 234 L C 2.663 179.483 176.870 -0.084 0.000 1.077 234 L CA 1.498 56.263 54.840 -0.125 0.000 0.747 234 L CB -0.534 41.420 42.059 -0.175 0.000 0.896 234 L HN 0.329 nan 8.230 nan 0.000 0.432 235 E N 0.326 120.513 120.200 -0.022 0.000 2.085 235 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 235 E C 2.154 178.741 176.600 -0.022 0.000 0.994 235 E CA 1.354 57.753 56.400 -0.000 0.000 0.801 235 E CB 0.015 29.767 29.700 0.086 0.000 0.743 235 E HN 0.469 nan 8.360 nan 0.000 0.453 236 A N 0.997 123.864 122.820 0.078 0.000 1.898 236 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 236 A C 2.171 179.895 177.584 0.233 0.000 1.181 236 A CA 1.138 53.252 52.037 0.128 0.000 0.620 236 A CB -0.559 18.682 19.000 0.402 0.000 0.819 236 A HN 0.340 nan 8.150 nan 0.000 0.442 237 I N -0.242 120.457 120.570 0.216 0.000 2.208 237 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 237 I C 2.928 179.119 176.117 0.122 0.000 1.097 237 I CA 1.139 62.606 61.300 0.278 0.000 1.363 237 I CB -0.275 37.816 38.000 0.152 0.000 1.051 237 I HN 0.381 nan 8.210 nan 0.000 0.413 238 A N -0.102 122.707 122.820 -0.018 0.000 1.897 238 A HA -0.272 4.048 4.320 -0.000 0.000 0.215 238 A C 2.165 179.655 177.584 -0.158 0.000 1.181 238 A CA 1.839 53.825 52.037 -0.085 0.000 0.620 238 A CB -0.879 18.055 19.000 -0.111 0.000 0.821 238 A HN 0.512 nan 8.150 nan 0.000 0.443 239 H N -1.053 117.798 119.070 -0.366 0.000 2.290 239 H HA -0.108 4.448 4.556 -0.000 0.000 0.298 239 H C 1.249 176.207 175.328 -0.616 0.000 1.087 239 H CA 2.162 57.828 56.048 -0.636 0.000 1.291 239 H CB -0.407 28.602 29.762 -1.255 0.000 1.369 239 H HN 0.466 nan 8.280 nan 0.000 0.492 240 F N -0.038 119.664 119.950 -0.414 0.000 2.811 240 F HA 0.085 4.612 4.527 -0.000 0.000 0.301 240 F C 0.706 176.098 175.800 -0.679 0.000 1.151 240 F CA 0.566 58.195 58.000 -0.619 0.000 1.412 240 F CB 0.144 38.731 39.000 -0.687 0.000 1.113 240 F HN 0.160 nan 8.300 nan 0.000 0.579 241 D N 0.121 120.350 120.400 -0.285 0.000 2.723 241 D HA -0.246 4.394 4.640 -0.000 0.000 0.236 241 D C -0.392 175.840 176.300 -0.113 0.000 1.138 241 D CA 0.385 54.278 54.000 -0.178 0.000 0.676 241 D CB -1.380 39.312 40.800 -0.180 0.000 1.069 241 D HN 0.021 nan 8.370 nan 0.000 0.430 242 F N 0.120 120.116 119.950 0.077 0.000 2.380 242 F HA 0.429 4.956 4.527 -0.000 0.000 0.325 242 F C 1.710 177.558 175.800 0.080 0.000 1.136 242 F CA -0.596 57.452 58.000 0.079 0.000 1.171 242 F CB 0.506 39.560 39.000 0.090 0.000 1.230 242 F HN 0.037 nan 8.300 nan 0.000 0.554 243 L N 1.123 122.535 121.223 0.315 0.000 3.678 243 L HA -0.300 4.040 4.340 -0.000 0.000 0.425 243 L C 0.510 177.475 176.870 0.158 0.000 1.240 243 L CA -0.282 54.678 54.840 0.200 0.000 0.876 243 L CB -2.357 39.826 42.059 0.205 0.000 1.766 243 L HN 0.591 nan 8.230 nan 0.000 0.917 244 S N 0.000 115.775 115.700 0.125 0.000 2.498 244 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 244 S CA 0.000 58.246 58.200 0.077 0.000 1.107 244 S CB 0.000 63.230 63.200 0.049 0.000 0.593 244 S HN 0.000 nan 8.310 nan 0.000 0.517