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 1bz7_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQITSS LSVSLGDRVI IScRASQDIG NFLNWYQQKP DGSLKLLIYY DATA SEQUENCE TSRLQSGVPS RFSGWGSGTD YSLTISNLEE EDIATFFcQQ GKTLPYTFGG DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVT 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.286 176.300 -0.023 0.000 2.045 1 D CA 0.000 53.970 54.000 -0.051 0.000 0.868 1 D CB 0.000 40.770 40.800 -0.051 0.000 0.688 2 I N 1.622 122.182 120.570 -0.015 0.000 2.377 2 I HA 0.308 4.477 4.170 -0.001 0.000 0.293 2 I C 0.289 176.412 176.117 0.010 0.000 0.987 2 I CA -0.935 60.366 61.300 0.001 0.000 1.185 2 I CB 1.647 39.646 38.000 -0.002 0.000 1.341 2 I HN 0.134 nan 8.210 nan 0.000 0.455 3 Q N 6.078 125.891 119.800 0.022 0.000 2.297 3 Q HA 0.301 4.641 4.340 -0.001 0.000 0.267 3 Q C -0.532 175.494 176.000 0.044 0.000 1.006 3 Q CA -0.050 55.775 55.803 0.035 0.000 0.896 3 Q CB 1.162 29.923 28.738 0.038 0.000 1.186 3 Q HN 0.391 nan 8.270 nan 0.000 0.392 4 M N 2.084 121.717 119.600 0.055 0.000 2.209 4 M HA 0.321 4.800 4.480 -0.001 0.000 0.355 4 M C -0.249 176.102 176.300 0.085 0.000 1.171 4 M CA -0.391 54.943 55.300 0.057 0.000 1.069 4 M CB 1.154 33.784 32.600 0.050 0.000 1.622 4 M HN 0.308 nan 8.290 nan 0.000 0.459 5 T N 3.017 117.626 114.554 0.092 0.000 2.792 5 T HA 0.511 4.861 4.350 -0.001 0.000 0.280 5 T C -0.277 174.500 174.700 0.128 0.000 0.990 5 T CA -0.698 61.464 62.100 0.104 0.000 0.960 5 T CB 1.610 70.532 68.868 0.091 0.000 0.939 5 T HN 0.497 nan 8.240 nan 0.000 0.439 6 Q N 2.243 122.128 119.800 0.141 0.000 2.401 6 Q HA 0.298 4.637 4.340 -0.001 0.000 0.260 6 Q C 0.288 176.367 176.000 0.133 0.000 1.034 6 Q CA -0.521 55.382 55.803 0.167 0.000 0.737 6 Q CB 0.768 29.624 28.738 0.197 0.000 1.227 6 Q HN 0.618 nan 8.270 nan 0.000 0.488 7 I N 0.251 120.894 120.570 0.121 0.000 2.614 7 I HA -0.101 4.069 4.170 -0.001 0.000 0.258 7 I C 1.109 177.276 176.117 0.083 0.000 1.189 7 I CA 0.801 62.157 61.300 0.092 0.000 1.462 7 I CB -0.467 37.582 38.000 0.082 0.000 1.092 7 I HN 0.377 nan 8.210 nan 0.000 0.442 8 T N -1.373 113.238 114.554 0.095 0.000 2.753 8 T HA 0.402 4.751 4.350 -0.001 0.000 0.297 8 T C 1.040 175.793 174.700 0.089 0.000 0.981 8 T CA -0.230 61.920 62.100 0.084 0.000 0.956 8 T CB 1.194 70.111 68.868 0.082 0.000 0.936 8 T HN 0.248 nan 8.240 nan 0.000 0.463 9 S N 2.498 118.242 115.700 0.074 0.000 2.425 9 S HA 0.154 4.624 4.470 -0.001 0.000 0.225 9 S C 0.787 175.427 174.600 0.066 0.000 1.024 9 S CA -0.357 57.884 58.200 0.069 0.000 0.951 9 S CB 0.055 63.291 63.200 0.060 0.000 0.796 9 S HN 0.602 nan 8.310 nan 0.000 0.498 10 S N 1.071 116.810 115.700 0.065 0.000 2.536 10 S HA 0.668 5.137 4.470 -0.001 0.000 0.287 10 S C -1.389 173.256 174.600 0.075 0.000 1.101 10 S CA -0.738 57.506 58.200 0.073 0.000 0.950 10 S CB 1.790 65.029 63.200 0.065 0.000 1.056 10 S HN 0.205 nan 8.310 nan 0.000 0.481 11 L N 2.585 123.861 121.223 0.089 0.000 2.376 11 L HA 0.503 4.843 4.340 -0.001 0.000 0.275 11 L C -0.394 176.532 176.870 0.093 0.000 0.987 11 L CA -0.317 54.570 54.840 0.078 0.000 0.828 11 L CB 1.754 43.854 42.059 0.069 0.000 1.249 11 L HN 0.634 nan 8.230 nan 0.000 0.409 12 S N 2.794 118.551 115.700 0.095 0.000 2.489 12 S HA 0.569 5.038 4.470 -0.001 0.000 0.277 12 S C -0.042 174.609 174.600 0.085 0.000 1.230 12 S CA -0.284 57.990 58.200 0.124 0.000 1.053 12 S CB 2.129 65.425 63.200 0.160 0.000 0.955 12 S HN 0.420 nan 8.310 nan 0.000 0.488 13 V N 2.719 122.677 119.914 0.074 0.000 3.155 13 V HA 0.803 4.922 4.120 -0.001 0.000 0.313 13 V C -0.712 175.398 176.094 0.028 0.000 1.162 13 V CA -0.404 61.921 62.300 0.041 0.000 1.048 13 V CB 2.644 34.493 31.823 0.043 0.000 1.092 13 V HN 0.862 nan 8.190 nan 0.000 0.447 14 S N 1.859 117.564 115.700 0.008 0.000 2.549 14 S HA 0.602 5.071 4.470 -0.001 0.000 0.280 14 S C -1.218 173.376 174.600 -0.010 0.000 1.109 14 S CA -0.502 57.696 58.200 -0.004 0.000 0.905 14 S CB 1.645 64.842 63.200 -0.006 0.000 1.081 14 S HN 0.619 nan 8.310 nan 0.000 0.477 15 L N 2.601 123.816 121.223 -0.014 0.000 2.578 15 L HA 0.328 4.668 4.340 -0.001 0.000 0.279 15 L C 1.521 178.379 176.870 -0.021 0.000 1.227 15 L CA 2.214 57.045 54.840 -0.015 0.000 0.900 15 L CB -0.571 41.480 42.059 -0.014 0.000 1.144 15 L HN 1.122 nan 8.230 nan 0.000 0.496 16 G N 1.440 110.222 108.800 -0.029 0.000 2.199 16 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.254 16 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.254 16 G C 0.106 174.981 174.900 -0.041 0.000 0.982 16 G CA 0.345 45.424 45.100 -0.035 0.000 0.632 16 G HN 0.816 nan 8.290 nan 0.000 0.529 17 D N -0.540 119.836 120.400 -0.040 0.000 2.478 17 D HA 0.549 5.189 4.640 -0.001 0.000 0.274 17 D C 0.580 176.842 176.300 -0.064 0.000 1.234 17 D CA -0.700 53.274 54.000 -0.043 0.000 1.069 17 D CB 0.388 41.170 40.800 -0.031 0.000 1.113 17 D HN 0.507 nan 8.370 nan 0.000 0.571 18 R N -0.248 120.213 120.500 -0.065 0.000 2.338 18 R HA 0.537 4.876 4.340 -0.001 0.000 0.317 18 R C -1.585 174.664 176.300 -0.085 0.000 0.968 18 R CA -0.787 55.263 56.100 -0.084 0.000 0.849 18 R CB 0.942 31.201 30.300 -0.068 0.000 1.128 18 R HN 0.304 nan 8.270 nan 0.000 0.448 19 V N 6.633 126.476 119.914 -0.118 0.000 2.417 19 V HA 0.453 4.573 4.120 -0.001 0.000 0.291 19 V C 0.038 176.045 176.094 -0.145 0.000 1.024 19 V CA -0.682 61.545 62.300 -0.122 0.000 0.861 19 V CB 1.638 33.373 31.823 -0.148 0.000 0.985 19 V HN 0.735 nan 8.190 nan 0.000 0.436 20 I N 5.932 126.435 120.570 -0.113 0.000 2.439 20 I HA 0.458 4.627 4.170 -0.001 0.000 0.283 20 I C -0.844 175.222 176.117 -0.085 0.000 1.023 20 I CA -0.325 60.908 61.300 -0.112 0.000 1.100 20 I CB 1.869 39.811 38.000 -0.096 0.000 1.238 20 I HN 0.490 nan 8.210 nan 0.000 0.445 21 I N 5.874 126.365 120.570 -0.131 0.000 2.353 21 I HA 0.291 4.461 4.170 -0.001 0.000 0.293 21 I C 0.517 176.682 176.117 0.079 0.000 0.992 21 I CA 0.095 61.370 61.300 -0.042 0.000 1.268 21 I CB 1.541 39.458 38.000 -0.138 0.000 1.387 21 I HN 0.547 nan 8.210 nan 0.000 0.478 22 S N 4.740 120.570 115.700 0.216 0.000 2.677 22 S HA 0.815 5.284 4.470 -0.001 0.000 0.304 22 S C -0.808 174.043 174.600 0.417 0.000 1.108 22 S CA -0.810 57.578 58.200 0.312 0.000 0.944 22 S CB 2.115 65.424 63.200 0.183 0.000 1.127 22 S HN 0.815 nan 8.310 nan 0.000 0.511 23 c N 1.618 120.466 118.600 0.414 0.000 2.811 23 c HA 0.768 5.338 4.570 -0.001 0.000 0.352 23 c C -1.125 173.126 174.090 0.268 0.000 1.098 23 c CA -0.391 56.114 56.329 0.294 0.000 1.295 23 c CB 1.187 43.815 42.510 0.196 0.000 1.758 23 c HN 1.115 nan 8.230 nan 0.000 0.488 24 R N 4.312 124.925 120.500 0.188 0.000 2.513 24 R HA 0.701 5.040 4.340 -0.001 0.000 0.301 24 R C -0.238 176.141 176.300 0.132 0.000 0.968 24 R CA -0.040 56.169 56.100 0.182 0.000 0.872 24 R CB 1.797 32.180 30.300 0.138 0.000 1.177 24 R HN 1.046 nan 8.270 nan 0.000 0.444 25 A N 2.172 125.081 122.820 0.149 0.000 2.371 25 A HA 0.207 4.527 4.320 -0.001 0.000 0.257 25 A C 1.083 178.717 177.584 0.083 0.000 1.089 25 A CA -0.021 52.074 52.037 0.096 0.000 0.794 25 A CB 0.682 19.749 19.000 0.111 0.000 1.029 25 A HN 0.930 nan 8.150 nan 0.000 0.488 26 S N 1.084 116.818 115.700 0.057 0.000 2.470 26 S HA 0.039 4.508 4.470 -0.001 0.000 0.225 26 S C 0.632 175.259 174.600 0.044 0.000 1.006 26 S CA 0.551 58.780 58.200 0.048 0.000 0.934 26 S CB -0.165 63.057 63.200 0.036 0.000 0.778 26 S HN 0.771 nan 8.310 nan 0.000 0.517 27 Q N 0.626 120.452 119.800 0.043 0.000 2.416 27 Q HA 0.422 4.762 4.340 -0.001 0.000 0.279 27 Q C -1.493 174.540 176.000 0.057 0.000 1.101 27 Q CA -1.031 54.794 55.803 0.038 0.000 0.830 27 Q CB 0.953 29.703 28.738 0.020 0.000 1.402 27 Q HN 0.156 nan 8.270 nan 0.000 0.445 28 D N 1.571 122.002 120.400 0.051 0.000 2.389 28 D HA 0.074 4.714 4.640 -0.001 0.000 0.247 28 D C 0.234 176.567 176.300 0.054 0.000 1.128 28 D CA 0.138 54.181 54.000 0.071 0.000 0.884 28 D CB 0.789 41.618 40.800 0.047 0.000 1.194 28 D HN 0.667 nan 8.370 nan 0.000 0.441 29 I N -0.150 120.475 120.570 0.093 0.000 4.338 29 I HA 0.329 4.499 4.170 -0.001 0.000 0.329 29 I C 1.007 177.168 176.117 0.073 0.000 1.378 29 I CA -0.552 60.779 61.300 0.051 0.000 1.170 29 I CB 0.083 38.112 38.000 0.047 0.000 1.206 29 I HN 0.452 nan 8.210 nan 0.000 0.432 30 G N 3.247 112.130 108.800 0.137 0.000 2.101 30 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.247 30 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.247 30 G C 0.424 175.494 174.900 0.284 0.000 0.740 30 G CA 1.180 46.376 45.100 0.160 0.000 1.130 30 G HN 0.837 nan 8.290 nan 0.000 0.342 31 N N -1.642 117.316 118.700 0.431 0.000 2.955 31 N HA -0.210 4.530 4.740 -0.001 0.000 0.230 31 N C 0.234 176.113 175.510 0.615 0.000 0.891 31 N CA 1.269 54.588 53.050 0.448 0.000 1.002 31 N CB -0.787 37.822 38.487 0.203 0.000 1.063 31 N HN 0.443 nan 8.380 nan 0.000 0.601 32 F N 1.947 122.036 119.950 0.233 0.000 2.669 32 F HA 0.400 4.927 4.527 -0.001 0.000 0.353 32 F C 0.284 176.073 175.800 -0.019 0.000 1.192 32 F CA 0.029 58.137 58.000 0.181 0.000 1.317 32 F CB -0.221 38.844 39.000 0.109 0.000 1.652 32 F HN 0.061 nan 8.300 nan 0.000 0.608 33 L N 2.106 123.355 121.223 0.043 0.000 2.386 33 L HA 0.555 4.894 4.340 -0.001 0.000 0.271 33 L C -0.863 175.903 176.870 -0.173 0.000 0.993 33 L CA -0.266 54.423 54.840 -0.251 0.000 0.819 33 L CB 1.233 42.843 42.059 -0.747 0.000 1.294 33 L HN 0.088 nan 8.230 nan 0.000 0.414 34 N N 3.167 121.708 118.700 -0.265 0.000 2.328 34 N HA 0.465 5.205 4.740 -0.001 0.000 0.299 34 N C -1.823 173.399 175.510 -0.480 0.000 1.179 34 N CA -0.350 52.559 53.050 -0.235 0.000 0.793 34 N CB 1.740 40.113 38.487 -0.191 0.000 1.366 34 N HN 0.509 nan 8.380 nan 0.000 0.493 35 W N 0.475 121.568 121.300 -0.344 0.000 2.736 35 W HA 0.510 5.169 4.660 -0.001 0.000 0.335 35 W C -0.844 175.392 176.519 -0.472 0.000 1.059 35 W CA -0.391 56.819 57.345 -0.226 0.000 1.226 35 W CB 1.139 30.584 29.460 -0.025 0.000 1.416 35 W HN 0.372 nan 8.180 nan 0.000 0.505 36 Y N 0.792 121.434 120.300 0.571 0.000 2.581 36 Y HA 0.418 4.968 4.550 -0.001 0.000 0.345 36 Y C -0.319 175.854 175.900 0.454 0.000 1.036 36 Y CA -1.454 56.903 58.100 0.428 0.000 1.042 36 Y CB 2.252 40.953 38.460 0.402 0.000 1.289 36 Y HN 0.288 nan 8.280 nan 0.000 0.471 37 Q N 1.627 121.683 119.800 0.426 0.000 2.375 37 Q HA 0.450 4.789 4.340 -0.001 0.000 0.271 37 Q C -1.721 174.332 176.000 0.088 0.000 1.074 37 Q CA -0.964 54.888 55.803 0.082 0.000 0.808 37 Q CB 2.451 31.173 28.738 -0.027 0.000 1.327 37 Q HN 0.804 nan 8.270 nan 0.000 0.441 38 Q N 3.284 123.073 119.800 -0.019 0.000 2.320 38 Q HA 0.293 4.633 4.340 -0.001 0.000 0.268 38 Q C -1.072 174.900 176.000 -0.047 0.000 1.023 38 Q CA -0.722 55.117 55.803 0.059 0.000 0.744 38 Q CB 1.178 30.038 28.738 0.203 0.000 1.246 38 Q HN 0.406 nan 8.270 nan 0.000 0.462 39 K N 3.415 123.797 120.400 -0.030 0.000 2.336 39 K HA 0.057 4.377 4.320 -0.001 0.000 0.262 39 K C -1.810 174.778 176.600 -0.021 0.000 0.992 39 K CA -1.337 54.929 56.287 -0.035 0.000 0.927 39 K CB 0.369 32.865 32.500 -0.008 0.000 0.956 39 K HN 0.471 nan 8.250 nan 0.000 0.495 40 P HA -0.210 nan 4.420 nan 0.000 0.218 40 P C 0.286 177.587 177.300 0.002 0.000 1.150 40 P CA 1.528 64.626 63.100 -0.004 0.000 0.841 40 P CB 0.125 31.824 31.700 -0.002 0.000 0.784 41 D N -2.615 117.785 120.400 0.001 0.000 2.324 41 D HA 0.056 4.695 4.640 -0.001 0.000 0.235 41 D C 1.442 177.742 176.300 0.001 0.000 1.095 41 D CA 0.776 54.777 54.000 0.001 0.000 0.871 41 D CB -0.568 40.232 40.800 0.000 0.000 0.906 41 D HN 0.251 nan 8.370 nan 0.000 0.522 42 G N 0.885 109.687 108.800 0.004 0.000 2.268 42 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.240 42 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.240 42 G C 0.452 175.350 174.900 -0.003 0.000 1.010 42 G CA 0.210 45.311 45.100 0.002 0.000 0.618 42 G HN 0.500 nan 8.290 nan 0.000 0.516 43 S N 1.181 116.880 115.700 -0.001 0.000 2.544 43 S HA 0.526 4.995 4.470 -0.001 0.000 0.290 43 S C 0.288 174.896 174.600 0.014 0.000 1.276 43 S CA 0.024 58.224 58.200 0.001 0.000 1.075 43 S CB 1.601 64.805 63.200 0.006 0.000 0.849 43 S HN 0.550 nan 8.310 nan 0.000 0.494 44 L N 2.670 123.898 121.223 0.008 0.000 2.360 44 L HA 0.627 4.967 4.340 -0.001 0.000 0.271 44 L C 0.297 177.217 176.870 0.082 0.000 1.057 44 L CA -0.212 54.656 54.840 0.047 0.000 0.803 44 L CB 1.091 43.138 42.059 -0.020 0.000 1.207 44 L HN 0.655 nan 8.230 nan 0.000 0.445 45 K N 1.917 122.416 120.400 0.164 0.000 2.502 45 K HA 0.467 4.786 4.320 -0.001 0.000 0.257 45 K C -1.859 174.926 176.600 0.309 0.000 0.938 45 K CA -0.735 55.650 56.287 0.165 0.000 0.819 45 K CB 2.050 34.607 32.500 0.094 0.000 1.333 45 K HN 0.479 nan 8.250 nan 0.000 0.434 46 L N 6.635 128.020 121.223 0.270 0.000 2.289 46 L HA 0.271 4.611 4.340 -0.001 0.000 0.285 46 L C -0.026 176.888 176.870 0.072 0.000 1.049 46 L CA -0.168 54.810 54.840 0.229 0.000 0.804 46 L CB 1.054 43.248 42.059 0.224 0.000 1.195 46 L HN 0.880 nan 8.230 nan 0.000 0.428 47 L N 5.562 126.791 121.223 0.009 0.000 2.262 47 L HA 0.299 4.638 4.340 -0.001 0.000 0.197 47 L C 0.467 177.335 176.870 -0.002 0.000 1.073 47 L CA 0.643 55.445 54.840 -0.063 0.000 0.800 47 L CB 0.283 42.259 42.059 -0.138 0.000 0.987 47 L HN 0.520 nan 8.230 nan 0.000 0.470 48 I N -1.368 119.242 120.570 0.067 0.000 2.894 48 I HA 0.289 4.459 4.170 -0.001 0.000 0.302 48 I C -1.510 174.703 176.117 0.160 0.000 1.188 48 I CA -0.892 60.459 61.300 0.086 0.000 1.014 48 I CB 2.726 40.782 38.000 0.092 0.000 1.242 48 I HN -0.030 nan 8.210 nan 0.000 0.430 49 Y N 3.036 123.356 120.300 0.033 0.000 2.588 49 Y HA 0.492 5.042 4.550 -0.001 0.000 0.343 49 Y C -0.297 175.672 175.900 0.116 0.000 1.065 49 Y CA -1.545 56.566 58.100 0.019 0.000 1.038 49 Y CB 0.444 38.887 38.460 -0.028 0.000 1.297 49 Y HN 0.530 nan 8.280 nan 0.000 0.467 50 Y N 2.201 122.514 120.300 0.022 0.000 3.108 50 Y HA -0.315 4.234 4.550 -0.001 0.000 0.208 50 Y C 1.031 176.931 175.900 -0.000 0.000 1.245 50 Y CA 1.405 59.485 58.100 -0.033 0.000 1.171 50 Y CB -1.864 36.551 38.460 -0.074 0.000 1.331 50 Y HN 1.109 nan 8.280 nan 0.000 0.534 51 T N -2.298 112.296 114.554 0.068 0.000 11.175 51 T HA -0.326 4.024 4.350 -0.001 0.000 0.406 51 T C 0.911 175.671 174.700 0.099 0.000 1.540 51 T CA 3.099 65.289 62.100 0.151 0.000 2.506 51 T CB -1.539 67.440 68.868 0.184 0.000 2.817 51 T HN 1.402 nan 8.240 nan 0.000 0.982 52 S N -1.401 114.248 115.700 -0.086 0.000 2.800 52 S HA 0.352 4.822 4.470 -0.001 0.000 0.266 52 S C -0.017 174.436 174.600 -0.245 0.000 1.029 52 S CA -0.651 57.450 58.200 -0.166 0.000 1.302 52 S CB 0.639 63.721 63.200 -0.197 0.000 1.212 52 S HN 0.302 nan 8.310 nan 0.000 0.683 53 R N 1.905 122.184 120.500 -0.368 0.000 2.234 53 R HA 0.443 4.783 4.340 -0.001 0.000 0.324 53 R C -0.635 175.395 176.300 -0.450 0.000 1.054 53 R CA -0.375 55.405 56.100 -0.534 0.000 0.912 53 R CB 0.710 30.419 30.300 -0.984 0.000 1.030 53 R HN 0.449 nan 8.270 nan 0.000 0.455 54 L N 3.159 124.254 121.223 -0.213 0.000 2.367 54 L HA 0.096 4.436 4.340 -0.001 0.000 0.275 54 L C 0.857 177.759 176.870 0.053 0.000 1.129 54 L CA -0.261 54.536 54.840 -0.070 0.000 0.839 54 L CB 0.772 42.805 42.059 -0.043 0.000 1.133 54 L HN 0.404 nan 8.230 nan 0.000 0.453 55 Q N 2.369 122.248 119.800 0.132 0.000 2.394 55 Q HA 0.140 4.480 4.340 -0.001 0.000 0.248 55 Q C -0.451 175.602 176.000 0.087 0.000 0.992 55 Q CA -0.098 55.820 55.803 0.192 0.000 0.888 55 Q CB 1.158 29.994 28.738 0.163 0.000 1.257 55 Q HN 0.601 nan 8.270 nan 0.000 0.462 56 S N 2.023 117.767 115.700 0.073 0.000 2.537 56 S HA 0.394 4.864 4.470 -0.001 0.000 0.286 56 S C 0.806 175.422 174.600 0.028 0.000 1.299 56 S CA 0.464 58.689 58.200 0.042 0.000 1.067 56 S CB 0.090 63.310 63.200 0.033 0.000 0.864 56 S HN 1.115 nan 8.310 nan 0.000 0.494 57 G N 1.648 110.462 108.800 0.023 0.000 2.143 57 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.249 57 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.249 57 G C -0.010 174.899 174.900 0.014 0.000 0.981 57 G CA -0.041 45.072 45.100 0.021 0.000 0.665 57 G HN 0.712 nan 8.290 nan 0.000 0.528 58 V N 2.758 122.673 119.914 0.003 0.000 2.439 58 V HA 0.506 4.626 4.120 -0.001 0.000 0.282 58 V C -1.230 174.888 176.094 0.039 0.000 1.039 58 V CA -1.538 60.740 62.300 -0.036 0.000 0.913 58 V CB 1.614 33.371 31.823 -0.110 0.000 0.983 58 V HN 0.250 nan 8.190 nan 0.000 0.460 59 P HA 0.104 nan 4.420 nan 0.000 0.267 59 P C 0.731 178.157 177.300 0.210 0.000 1.209 59 P CA -0.027 63.179 63.100 0.175 0.000 0.763 59 P CB 0.896 32.740 31.700 0.239 0.000 0.816 60 S N 3.101 118.863 115.700 0.104 0.000 2.504 60 S HA -0.207 4.262 4.470 -0.001 0.000 0.257 60 S C 1.538 176.169 174.600 0.052 0.000 0.986 60 S CA 1.013 59.249 58.200 0.060 0.000 0.965 60 S CB -0.674 62.535 63.200 0.015 0.000 0.744 60 S HN 0.541 nan 8.310 nan 0.000 0.523 61 R N -0.184 120.356 120.500 0.066 0.000 2.285 61 R HA 0.088 4.427 4.340 -0.001 0.000 0.213 61 R C -0.449 175.705 176.300 -0.243 0.000 1.068 61 R CA 0.515 56.548 56.100 -0.111 0.000 1.004 61 R CB -0.116 30.045 30.300 -0.231 0.000 0.873 61 R HN 0.381 nan 8.270 nan 0.000 0.467 62 F N 0.411 120.302 119.950 -0.098 0.000 2.415 62 F HA 0.189 4.716 4.527 -0.001 0.000 0.348 62 F C 0.300 175.973 175.800 -0.211 0.000 1.119 62 F CA -0.520 57.392 58.000 -0.147 0.000 1.069 62 F CB 1.676 40.604 39.000 -0.120 0.000 1.124 62 F HN -0.186 nan 8.300 nan 0.000 0.472 63 S N 1.224 116.845 115.700 -0.132 0.000 2.541 63 S HA 0.848 5.317 4.470 -0.001 0.000 0.280 63 S C -0.490 173.806 174.600 -0.506 0.000 1.112 63 S CA -1.026 56.921 58.200 -0.423 0.000 0.925 63 S CB 1.721 64.522 63.200 -0.665 0.000 1.067 63 S HN 0.876 nan 8.310 nan 0.000 0.479 64 G N 1.085 109.575 108.800 -0.518 0.000 2.416 64 G HA2 0.661 4.620 3.960 -0.001 0.000 0.324 64 G HA3 0.661 4.620 3.960 -0.001 0.000 0.324 64 G C -1.483 173.240 174.900 -0.295 0.000 1.194 64 G CA -0.861 44.090 45.100 -0.249 0.000 0.922 64 G HN 0.596 nan 8.290 nan 0.000 0.467 65 W N 0.651 121.980 121.300 0.049 0.000 2.882 65 W HA 0.813 5.473 4.660 -0.000 0.000 0.345 65 W C 0.232 176.786 176.519 0.058 0.000 1.125 65 W CA -1.114 56.242 57.345 0.019 0.000 1.167 65 W CB 2.420 31.866 29.460 -0.023 0.000 1.431 65 W HN 0.868 nan 8.180 nan 0.000 0.543 66 G N -0.153 108.736 108.800 0.147 0.000 2.667 66 G HA2 0.492 4.452 3.960 -0.001 0.000 0.294 66 G HA3 0.492 4.452 3.960 -0.001 0.000 0.294 66 G C -1.787 172.915 174.900 -0.330 0.000 1.467 66 G CA -0.853 44.106 45.100 -0.235 0.000 0.852 66 G HN 0.267 nan 8.290 nan 0.000 0.521 67 S N 0.487 115.900 115.700 -0.479 0.000 2.399 67 S HA 0.525 4.994 4.470 -0.001 0.000 0.215 67 S C 1.263 175.668 174.600 -0.325 0.000 1.456 67 S CA 0.610 58.637 58.200 -0.288 0.000 1.199 67 S CB 0.504 63.614 63.200 -0.151 0.000 1.063 67 S HN 2.184 nan 8.310 nan 0.000 0.476 68 G N 3.284 111.933 108.800 -0.253 0.000 5.001 68 G HA2 -0.472 3.487 3.960 -0.001 0.000 0.306 68 G HA3 -0.472 3.487 3.960 -0.001 0.000 0.306 68 G C 1.272 176.254 174.900 0.136 0.000 1.491 68 G CA 1.847 46.941 45.100 -0.010 0.000 1.324 68 G HN 0.852 nan 8.290 nan 0.000 0.829 69 T N -2.117 112.488 114.554 0.085 0.000 3.044 69 T HA 0.301 4.651 4.350 -0.001 0.000 0.255 69 T C 0.615 175.472 174.700 0.263 0.000 1.073 69 T CA 1.060 63.282 62.100 0.203 0.000 1.125 69 T CB 0.426 69.364 68.868 0.117 0.000 0.908 69 T HN 0.413 nan 8.240 nan 0.000 0.480 70 D N 1.274 121.681 120.400 0.011 0.000 2.373 70 D HA 0.395 5.034 4.640 -0.001 0.000 0.227 70 D C -1.299 174.907 176.300 -0.156 0.000 1.091 70 D CA -0.231 53.779 54.000 0.017 0.000 0.840 70 D CB 0.903 41.693 40.800 -0.018 0.000 1.060 70 D HN 0.293 nan 8.370 nan 0.000 0.502 71 Y N 0.200 120.610 120.300 0.183 0.000 2.549 71 Y HA 0.398 4.948 4.550 -0.001 0.000 0.339 71 Y C 0.717 176.841 175.900 0.373 0.000 1.053 71 Y CA -0.737 57.534 58.100 0.285 0.000 1.105 71 Y CB 1.970 40.609 38.460 0.300 0.000 1.258 71 Y HN 0.214 nan 8.280 nan 0.000 0.478 72 S N 1.269 117.294 115.700 0.541 0.000 2.579 72 S HA 0.774 5.244 4.470 -0.001 0.000 0.272 72 S C -2.103 172.567 174.600 0.118 0.000 1.141 72 S CA -0.765 57.642 58.200 0.346 0.000 0.843 72 S CB 1.959 65.260 63.200 0.169 0.000 1.122 72 S HN 0.607 nan 8.310 nan 0.000 0.468 73 L N 1.341 122.335 121.223 -0.383 0.000 2.362 73 L HA 0.832 5.172 4.340 -0.001 0.000 0.271 73 L C -0.908 175.801 176.870 -0.269 0.000 1.002 73 L CA 0.184 54.673 54.840 -0.585 0.000 0.818 73 L CB 2.306 43.674 42.059 -1.153 0.000 1.298 73 L HN 0.971 nan 8.230 nan 0.000 0.420 74 T N 5.606 120.108 114.554 -0.088 0.000 2.841 74 T HA 0.572 4.921 4.350 -0.001 0.000 0.285 74 T C -0.370 174.217 174.700 -0.188 0.000 0.991 74 T CA -0.169 61.906 62.100 -0.041 0.000 0.966 74 T CB 0.987 70.014 68.868 0.265 0.000 0.962 74 T HN 0.386 nan 8.240 nan 0.000 0.438 75 I N 3.254 123.634 120.570 -0.317 0.000 2.307 75 I HA 0.175 4.344 4.170 -0.001 0.000 0.289 75 I C 1.644 177.579 176.117 -0.304 0.000 1.021 75 I CA -0.421 60.568 61.300 -0.519 0.000 1.224 75 I CB 1.541 39.207 38.000 -0.556 0.000 1.376 75 I HN 0.791 nan 8.210 nan 0.000 0.470 76 S N 4.850 120.399 115.700 -0.251 0.000 2.335 76 S HA -0.031 4.439 4.470 -0.001 0.000 0.217 76 S C 0.667 175.185 174.600 -0.138 0.000 1.032 76 S CA 0.560 58.678 58.200 -0.136 0.000 0.985 76 S CB -0.310 62.840 63.200 -0.083 0.000 0.896 76 S HN 0.695 nan 8.310 nan 0.000 0.445 77 N N 1.248 119.858 118.700 -0.151 0.000 2.518 77 N HA 0.525 5.264 4.740 -0.001 0.000 0.254 77 N C -1.437 173.998 175.510 -0.126 0.000 0.979 77 N CA -0.430 52.557 53.050 -0.106 0.000 0.930 77 N CB 1.579 40.022 38.487 -0.073 0.000 1.152 77 N HN 0.271 nan 8.380 nan 0.000 0.505 78 L N 1.809 122.966 121.223 -0.111 0.000 2.490 78 L HA 0.150 4.489 4.340 -0.001 0.000 0.274 78 L C -0.032 176.809 176.870 -0.048 0.000 1.201 78 L CA 0.844 55.626 54.840 -0.097 0.000 0.869 78 L CB 0.268 42.289 42.059 -0.063 0.000 1.123 78 L HN 0.522 nan 8.230 nan 0.000 0.484 79 E N 2.613 122.801 120.200 -0.020 0.000 2.359 79 E HA 0.189 4.539 4.350 -0.001 0.000 0.266 79 E C 0.287 176.911 176.600 0.039 0.000 0.920 79 E CA -0.632 55.775 56.400 0.010 0.000 0.788 79 E CB 1.212 30.925 29.700 0.022 0.000 1.279 79 E HN 0.623 nan 8.360 nan 0.000 0.438 80 E N 1.861 122.080 120.200 0.032 0.000 2.114 80 E HA -0.305 4.044 4.350 -0.001 0.000 0.199 80 E C 1.343 177.976 176.600 0.055 0.000 1.008 80 E CA 1.659 58.079 56.400 0.034 0.000 0.810 80 E CB -0.427 29.285 29.700 0.020 0.000 0.739 80 E HN 0.676 nan 8.360 nan 0.000 0.456 81 E N 1.380 121.624 120.200 0.072 0.000 2.418 81 E HA -0.154 4.196 4.350 -0.001 0.000 0.197 81 E C 0.393 177.079 176.600 0.144 0.000 1.026 81 E CA 0.988 57.444 56.400 0.093 0.000 0.862 81 E CB -0.181 29.577 29.700 0.097 0.000 0.799 81 E HN 0.199 nan 8.360 nan 0.000 0.518 82 D N 0.926 121.436 120.400 0.183 0.000 2.340 82 D HA 0.077 4.717 4.640 -0.001 0.000 0.220 82 D C 0.296 176.761 176.300 0.275 0.000 1.039 82 D CA 0.032 54.218 54.000 0.310 0.000 0.866 82 D CB 0.213 41.187 40.800 0.290 0.000 0.913 82 D HN 0.180 nan 8.370 nan 0.000 0.523 83 I N 1.808 122.467 120.570 0.148 0.000 2.329 83 I HA 0.383 4.553 4.170 -0.001 0.000 0.295 83 I C 0.638 176.782 176.117 0.045 0.000 1.109 83 I CA -0.274 61.095 61.300 0.114 0.000 1.297 83 I CB -0.646 37.394 38.000 0.067 0.000 1.433 83 I HN -0.161 nan 8.210 nan 0.000 0.509 84 A N 5.058 127.868 122.820 -0.018 0.000 2.594 84 A HA 0.803 5.122 4.320 -0.001 0.000 0.307 84 A C -0.425 176.935 177.584 -0.372 0.000 1.203 84 A CA -0.455 51.451 52.037 -0.218 0.000 0.644 84 A CB 1.791 20.569 19.000 -0.370 0.000 1.349 84 A HN 0.434 nan 8.150 nan 0.000 0.510 85 T N -0.545 113.701 114.554 -0.514 0.000 2.876 85 T HA 0.735 5.084 4.350 -0.001 0.000 0.289 85 T C -1.589 172.670 174.700 -0.736 0.000 1.014 85 T CA -0.331 61.479 62.100 -0.484 0.000 0.986 85 T CB 0.422 69.119 68.868 -0.284 0.000 1.021 85 T HN 0.538 nan 8.240 nan 0.000 0.458 86 F N 2.990 122.787 119.950 -0.255 0.000 2.546 86 F HA 0.815 5.341 4.527 -0.001 0.000 0.320 86 F C -0.620 175.123 175.800 -0.095 0.000 1.076 86 F CA -1.041 56.967 58.000 0.014 0.000 0.928 86 F CB 1.864 40.979 39.000 0.192 0.000 1.189 86 F HN 0.523 nan 8.300 nan 0.000 0.465 87 F N 0.871 121.190 119.950 0.615 0.000 2.591 87 F HA 0.581 5.107 4.527 -0.001 0.000 0.309 87 F C -0.429 175.550 175.800 0.298 0.000 1.098 87 F CA -1.257 57.014 58.000 0.452 0.000 0.937 87 F CB 1.574 40.827 39.000 0.420 0.000 1.250 87 F HN 0.626 nan 8.300 nan 0.000 0.447 88 c N 1.057 119.718 118.600 0.101 0.000 2.454 88 c HA 0.984 5.553 4.570 -0.001 0.000 0.336 88 c C -0.840 173.198 174.090 -0.087 0.000 1.189 88 c CA -0.669 55.361 56.329 -0.499 0.000 1.877 88 c CB 0.904 42.751 42.510 -1.104 0.000 2.348 88 c HN 0.920 nan 8.230 nan 0.000 0.508 89 Q N 0.888 120.559 119.800 -0.215 0.000 2.416 89 Q HA 0.654 4.994 4.340 -0.001 0.000 0.281 89 Q C -1.333 174.511 176.000 -0.259 0.000 1.067 89 Q CA -0.528 55.112 55.803 -0.273 0.000 0.809 89 Q CB 1.264 29.576 28.738 -0.709 0.000 1.418 89 Q HN 0.785 nan 8.270 nan 0.000 0.411 90 Q N -0.073 119.622 119.800 -0.176 0.000 2.257 90 Q HA 0.632 4.971 4.340 -0.001 0.000 0.255 90 Q C -0.185 175.830 176.000 0.026 0.000 0.920 90 Q CA -0.209 55.547 55.803 -0.079 0.000 0.927 90 Q CB 1.443 30.158 28.738 -0.040 0.000 1.229 90 Q HN 0.869 nan 8.270 nan 0.000 0.433 91 G N 2.007 110.854 108.800 0.078 0.000 4.644 91 G HA2 0.214 4.173 3.960 -0.001 0.000 0.307 91 G HA3 0.214 4.173 3.960 -0.001 0.000 0.307 91 G C 0.216 175.301 174.900 0.309 0.000 1.331 91 G CA -0.415 44.727 45.100 0.072 0.000 1.059 91 G HN 0.584 nan 8.290 nan 0.000 0.590 92 K N 0.350 120.982 120.400 0.385 0.000 2.312 92 K HA 0.202 4.521 4.320 -0.001 0.000 0.206 92 K C 0.910 177.675 176.600 0.276 0.000 1.121 92 K CA 1.115 57.603 56.287 0.335 0.000 0.923 92 K CB 0.639 33.204 32.500 0.109 0.000 1.162 92 K HN 0.253 nan 8.250 nan 0.000 0.478 93 T N -0.633 114.020 114.554 0.166 0.000 2.916 93 T HA 0.456 4.806 4.350 -0.001 0.000 0.298 93 T C -0.664 173.848 174.700 -0.313 0.000 1.031 93 T CA -0.946 61.143 62.100 -0.019 0.000 0.993 93 T CB 1.342 70.185 68.868 -0.041 0.000 1.045 93 T HN 0.023 nan 8.240 nan 0.000 0.454 94 L N 4.213 125.178 121.223 -0.430 0.000 2.543 94 L HA 0.290 4.629 4.340 -0.001 0.000 0.285 94 L C -1.754 174.890 176.870 -0.375 0.000 1.236 94 L CA -0.672 53.790 54.840 -0.630 0.000 0.871 94 L CB -0.059 41.787 42.059 -0.355 0.000 1.121 94 L HN 0.565 nan 8.230 nan 0.000 0.501 95 P HA 0.047 nan 4.420 nan 0.000 0.275 95 P C -1.483 175.560 177.300 -0.429 0.000 1.228 95 P CA -0.092 62.765 63.100 -0.405 0.000 0.786 95 P CB 0.214 31.819 31.700 -0.158 0.000 0.927 96 Y N 0.429 120.699 120.300 -0.049 0.000 2.402 96 Y HA 0.234 4.783 4.550 -0.001 0.000 0.333 96 Y C 1.405 177.223 175.900 -0.137 0.000 1.076 96 Y CA 0.127 58.160 58.100 -0.110 0.000 1.299 96 Y CB -0.133 38.237 38.460 -0.150 0.000 1.197 96 Y HN 0.255 nan 8.280 nan 0.000 0.517 97 T N 1.434 115.969 114.554 -0.031 0.000 2.902 97 T HA 0.666 5.016 4.350 -0.001 0.000 0.283 97 T C -0.754 173.902 174.700 -0.074 0.000 1.009 97 T CA -0.852 61.248 62.100 -0.000 0.000 1.051 97 T CB 1.026 69.901 68.868 0.012 0.000 0.999 97 T HN 0.269 nan 8.240 nan 0.000 0.474 98 F N 0.319 120.278 119.950 0.014 0.000 2.492 98 F HA 0.648 5.174 4.527 -0.001 0.000 0.327 98 F C 1.179 177.012 175.800 0.055 0.000 1.079 98 F CA -0.641 57.370 58.000 0.018 0.000 0.967 98 F CB 1.581 40.547 39.000 -0.057 0.000 1.169 98 F HN 0.904 nan 8.300 nan 0.000 0.472 99 G N 0.248 109.235 108.800 0.312 0.000 2.621 99 G HA2 0.372 4.331 3.960 -0.001 0.000 0.271 99 G HA3 0.372 4.331 3.960 -0.001 0.000 0.271 99 G C 1.012 176.132 174.900 0.367 0.000 1.236 99 G CA -0.238 45.023 45.100 0.268 0.000 0.958 99 G HN 0.906 nan 8.290 nan 0.000 0.512 100 G N -1.288 107.683 108.800 0.286 0.000 2.443 100 G HA2 0.421 4.380 3.960 -0.001 0.000 0.219 100 G HA3 0.421 4.380 3.960 -0.001 0.000 0.219 100 G C 1.021 176.121 174.900 0.334 0.000 1.131 100 G CA 1.082 46.351 45.100 0.283 0.000 0.775 100 G HN 2.053 nan 8.290 nan 0.000 0.547 101 G N -2.211 106.723 108.800 0.223 0.000 2.712 101 G HA2 0.210 4.169 3.960 -0.001 0.000 0.686 101 G HA3 0.210 4.169 3.960 -0.001 0.000 0.686 101 G C -0.607 174.261 174.900 -0.053 0.000 1.181 101 G CA -0.351 44.588 45.100 -0.268 0.000 0.762 101 G HN 0.664 nan 8.290 nan 0.000 0.641 102 T N 2.414 116.955 114.554 -0.022 0.000 2.847 102 T HA 0.519 4.869 4.350 -0.001 0.000 0.291 102 T C 0.118 174.880 174.700 0.104 0.000 0.998 102 T CA -0.629 61.528 62.100 0.096 0.000 0.967 102 T CB 1.608 70.587 68.868 0.185 0.000 0.954 102 T HN 0.687 nan 8.240 nan 0.000 0.441 103 K N 4.496 124.933 120.400 0.061 0.000 2.211 103 K HA 0.487 4.806 4.320 -0.001 0.000 0.275 103 K C -0.663 176.010 176.600 0.122 0.000 1.024 103 K CA -0.620 55.702 56.287 0.060 0.000 0.887 103 K CB 0.638 33.159 32.500 0.035 0.000 1.084 103 K HN 0.544 nan 8.250 nan 0.000 0.463 104 L N 4.023 125.341 121.223 0.157 0.000 2.334 104 L HA 0.351 4.690 4.340 -0.001 0.000 0.277 104 L C -0.041 176.909 176.870 0.134 0.000 1.075 104 L CA -0.611 54.325 54.840 0.161 0.000 0.804 104 L CB 1.313 43.497 42.059 0.208 0.000 1.174 104 L HN 0.739 nan 8.230 nan 0.000 0.438 105 E N 2.336 122.620 120.200 0.140 0.000 2.343 105 E HA 0.515 4.865 4.350 -0.001 0.000 0.270 105 E C -1.117 175.559 176.600 0.126 0.000 0.895 105 E CA -0.885 55.610 56.400 0.157 0.000 0.767 105 E CB 1.952 31.806 29.700 0.256 0.000 1.248 105 E HN 0.199 nan 8.360 nan 0.000 0.440 106 I N 2.132 122.745 120.570 0.071 0.000 2.471 106 I HA 0.140 4.310 4.170 -0.001 0.000 0.286 106 I C 0.338 176.438 176.117 -0.029 0.000 1.079 106 I CA -0.167 61.137 61.300 0.007 0.000 1.398 106 I CB 0.670 38.642 38.000 -0.047 0.000 1.403 106 I HN 0.681 nan 8.210 nan 0.000 0.530 107 K N 7.102 127.495 120.400 -0.012 0.000 2.174 107 K HA 0.502 4.822 4.320 -0.001 0.000 0.275 107 K C -0.294 176.202 176.600 -0.172 0.000 1.015 107 K CA -0.379 55.899 56.287 -0.016 0.000 0.933 107 K CB 0.999 33.542 32.500 0.072 0.000 1.025 107 K HN 0.726 nan 8.250 nan 0.000 0.463 108 R N 0.006 120.300 120.500 -0.344 0.000 2.844 108 R HA 0.352 4.691 4.340 -0.001 0.000 0.264 108 R C -1.217 175.030 176.300 -0.089 0.000 1.077 108 R CA -0.946 54.982 56.100 -0.288 0.000 0.953 108 R CB -0.170 29.886 30.300 -0.407 0.000 1.272 108 R HN 0.513 nan 8.270 nan 0.000 0.447 109 T N -0.606 113.944 114.554 -0.006 0.000 2.913 109 T HA 0.346 4.696 4.350 -0.001 0.000 0.297 109 T C 0.454 175.314 174.700 0.267 0.000 1.029 109 T CA -0.880 61.293 62.100 0.122 0.000 1.104 109 T CB 0.937 69.847 68.868 0.070 0.000 0.964 109 T HN 0.354 nan 8.240 nan 0.000 0.532 110 V N 2.180 122.263 119.914 0.281 0.000 2.475 110 V HA 0.367 4.486 4.120 -0.001 0.000 0.292 110 V C 0.790 177.039 176.094 0.259 0.000 1.003 110 V CA -0.080 62.404 62.300 0.307 0.000 1.120 110 V CB -1.013 30.929 31.823 0.200 0.000 0.937 110 V HN 1.167 nan 8.190 nan 0.000 0.476 111 A N 5.144 128.158 122.820 0.322 0.000 2.330 111 A HA 0.882 5.202 4.320 -0.001 0.000 0.327 111 A C 0.105 177.815 177.584 0.210 0.000 1.155 111 A CA -0.265 51.910 52.037 0.229 0.000 0.803 111 A CB 1.381 20.515 19.000 0.225 0.000 1.208 111 A HN 1.202 nan 8.150 nan 0.000 0.477 112 A N 3.129 126.025 122.820 0.128 0.000 2.306 112 A HA 0.794 5.113 4.320 -0.001 0.000 0.314 112 A C -2.718 174.877 177.584 0.019 0.000 1.164 112 A CA -1.726 50.338 52.037 0.046 0.000 0.822 112 A CB 0.106 19.132 19.000 0.043 0.000 1.130 112 A HN 0.559 nan 8.150 nan 0.000 0.496 113 P HA 0.230 nan 4.420 nan 0.000 0.282 113 P C -0.423 176.824 177.300 -0.088 0.000 1.262 113 P CA -0.126 62.936 63.100 -0.064 0.000 0.773 113 P CB 0.895 32.382 31.700 -0.354 0.000 0.879 114 S N 2.186 117.862 115.700 -0.039 0.000 2.474 114 S HA 0.347 4.817 4.470 -0.001 0.000 0.276 114 S C 0.349 174.742 174.600 -0.345 0.000 1.227 114 S CA -0.726 57.360 58.200 -0.190 0.000 1.050 114 S CB 0.056 63.201 63.200 -0.091 0.000 0.939 114 S HN 0.195 nan 8.310 nan 0.000 0.490 115 V N 3.294 122.916 119.914 -0.487 0.000 2.644 115 V HA 0.604 4.724 4.120 -0.001 0.000 0.295 115 V C -0.558 175.076 176.094 -0.767 0.000 1.053 115 V CA -0.662 61.379 62.300 -0.433 0.000 0.987 115 V CB 0.371 32.018 31.823 -0.293 0.000 1.006 115 V HN 0.833 nan 8.190 nan 0.000 0.472 116 F N 3.124 123.016 119.950 -0.098 0.000 2.581 116 F HA 0.657 5.184 4.527 -0.001 0.000 0.311 116 F C -0.464 175.226 175.800 -0.183 0.000 1.113 116 F CA -0.601 57.275 58.000 -0.206 0.000 0.935 116 F CB 1.882 40.702 39.000 -0.301 0.000 1.232 116 F HN 0.333 nan 8.300 nan 0.000 0.445 117 I N 2.787 123.322 120.570 -0.059 0.000 2.493 117 I HA 0.682 4.851 4.170 -0.001 0.000 0.298 117 I C -1.750 174.378 176.117 0.019 0.000 0.998 117 I CA -0.882 60.451 61.300 0.056 0.000 1.137 117 I CB 0.996 39.030 38.000 0.057 0.000 1.310 117 I HN 0.402 nan 8.210 nan 0.000 0.445 118 F N 7.846 127.908 119.950 0.187 0.000 2.562 118 F HA 0.576 5.102 4.527 -0.001 0.000 0.319 118 F C -2.248 173.612 175.800 0.099 0.000 1.154 118 F CA -1.459 56.615 58.000 0.123 0.000 0.931 118 F CB 1.765 40.818 39.000 0.089 0.000 1.198 118 F HN 0.345 nan 8.300 nan 0.000 0.444 119 P HA 0.312 nan 4.420 nan 0.000 0.278 119 P C -2.625 174.687 177.300 0.020 0.000 1.266 119 P CA -1.354 61.812 63.100 0.110 0.000 0.807 119 P CB 0.485 32.253 31.700 0.113 0.000 1.094 120 P HA 0.114 nan 4.420 nan 0.000 0.275 120 P C -0.278 176.954 177.300 -0.114 0.000 1.270 120 P CA -0.021 62.963 63.100 -0.194 0.000 0.791 120 P CB 0.327 31.773 31.700 -0.423 0.000 1.089 121 S N -2.436 113.198 115.700 -0.110 0.000 2.704 121 S HA 0.326 4.795 4.470 -0.001 0.000 0.296 121 S C 0.620 175.184 174.600 -0.061 0.000 1.138 121 S CA -0.040 58.123 58.200 -0.062 0.000 0.875 121 S CB 0.908 64.080 63.200 -0.047 0.000 1.151 121 S HN 0.530 nan 8.310 nan 0.000 0.500 122 D N 1.273 121.654 120.400 -0.032 0.000 2.893 122 D HA -0.389 4.251 4.640 -0.001 0.000 0.426 122 D C 1.317 177.600 176.300 -0.028 0.000 1.026 122 D CA 2.334 56.321 54.000 -0.021 0.000 1.274 122 D CB -0.861 39.930 40.800 -0.014 0.000 1.089 122 D HN 0.759 nan 8.370 nan 0.000 0.470 123 E N -0.418 119.763 120.200 -0.032 0.000 2.058 123 E HA -0.252 4.098 4.350 -0.001 0.000 0.194 123 E C 2.350 178.925 176.600 -0.041 0.000 0.997 123 E CA 1.364 57.745 56.400 -0.032 0.000 0.801 123 E CB -0.164 29.516 29.700 -0.033 0.000 0.746 123 E HN 0.490 nan 8.360 nan 0.000 0.450 124 Q N 0.099 119.864 119.800 -0.058 0.000 2.123 124 Q HA -0.131 4.208 4.340 -0.001 0.000 0.199 124 Q C 2.065 178.019 176.000 -0.076 0.000 0.966 124 Q CA 0.629 56.389 55.803 -0.072 0.000 0.845 124 Q CB 0.152 28.832 28.738 -0.097 0.000 0.907 124 Q HN 0.184 nan 8.270 nan 0.000 0.439 125 L N 0.859 122.034 121.223 -0.081 0.000 2.156 125 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 125 L C 2.144 179.000 176.870 -0.023 0.000 1.095 125 L CA 1.322 56.124 54.840 -0.062 0.000 0.770 125 L CB -0.220 41.805 42.059 -0.056 0.000 0.914 125 L HN 0.010 nan 8.230 nan 0.000 0.439 126 K N -0.708 119.679 120.400 -0.020 0.000 2.074 126 K HA -0.078 4.241 4.320 -0.001 0.000 0.209 126 K C 2.006 178.599 176.600 -0.012 0.000 1.048 126 K CA 1.527 57.808 56.287 -0.011 0.000 0.926 126 K CB -0.640 31.853 32.500 -0.012 0.000 0.713 126 K HN 0.265 nan 8.250 nan 0.000 0.444 127 S N -0.536 115.151 115.700 -0.022 0.000 2.561 127 S HA 0.065 4.535 4.470 -0.001 0.000 0.225 127 S C 1.206 175.794 174.600 -0.020 0.000 0.977 127 S CA 0.761 58.948 58.200 -0.022 0.000 0.926 127 S CB 0.126 63.308 63.200 -0.030 0.000 0.769 127 S HN 0.571 nan 8.310 nan 0.000 0.533 128 G N 1.086 109.875 108.800 -0.019 0.000 2.143 128 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.249 128 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.249 128 G C 0.149 175.037 174.900 -0.019 0.000 0.981 128 G CA 0.428 45.523 45.100 -0.008 0.000 0.665 128 G HN 0.473 nan 8.290 nan 0.000 0.528 129 T N 0.278 114.803 114.554 -0.049 0.000 2.856 129 T HA 0.731 5.080 4.350 -0.001 0.000 0.283 129 T C 0.039 174.658 174.700 -0.134 0.000 1.008 129 T CA 0.471 62.531 62.100 -0.067 0.000 0.997 129 T CB 1.713 70.544 68.868 -0.062 0.000 0.992 129 T HN 1.357 nan 8.240 nan 0.000 0.454 130 A N 2.411 125.126 122.820 -0.175 0.000 2.293 130 A HA 0.639 4.958 4.320 -0.001 0.000 0.312 130 A C 0.001 177.412 177.584 -0.289 0.000 1.309 130 A CA -0.598 51.224 52.037 -0.358 0.000 0.839 130 A CB 0.544 19.212 19.000 -0.553 0.000 1.155 130 A HN 0.649 nan 8.150 nan 0.000 0.501 131 S N 1.705 117.255 115.700 -0.250 0.000 2.410 131 S HA 0.419 4.889 4.470 -0.001 0.000 0.304 131 S C 0.054 174.529 174.600 -0.208 0.000 1.095 131 S CA -0.398 57.683 58.200 -0.198 0.000 1.089 131 S CB 0.814 63.935 63.200 -0.131 0.000 0.968 131 S HN 0.533 nan 8.310 nan 0.000 0.480 132 V N 4.660 124.426 119.914 -0.248 0.000 2.481 132 V HA 0.567 4.686 4.120 -0.001 0.000 0.286 132 V C 0.289 176.399 176.094 0.026 0.000 1.042 132 V CA -0.595 61.615 62.300 -0.149 0.000 0.928 132 V CB 1.423 33.086 31.823 -0.266 0.000 0.986 132 V HN 0.680 nan 8.190 nan 0.000 0.462 133 V N 2.577 122.672 119.914 0.301 0.000 2.960 133 V HA 0.778 4.898 4.120 -0.001 0.000 0.315 133 V C -0.729 175.728 176.094 0.604 0.000 1.087 133 V CA -0.681 61.888 62.300 0.448 0.000 0.982 133 V CB 1.788 33.778 31.823 0.278 0.000 1.039 133 V HN 0.953 nan 8.190 nan 0.000 0.437 134 c N 5.723 124.631 118.600 0.514 0.000 2.381 134 c HA 0.776 5.346 4.570 -0.001 0.000 0.328 134 c C -0.718 173.525 174.090 0.254 0.000 1.190 134 c CA -0.549 55.933 56.329 0.255 0.000 1.369 134 c CB 0.273 42.738 42.510 -0.076 0.000 2.029 134 c HN 1.161 nan 8.230 nan 0.000 0.448 135 L N 7.269 128.672 121.223 0.299 0.000 2.295 135 L HA 0.726 5.066 4.340 -0.001 0.000 0.285 135 L C -1.144 175.872 176.870 0.242 0.000 1.035 135 L CA -0.031 54.999 54.840 0.316 0.000 0.806 135 L CB 1.052 43.383 42.059 0.453 0.000 1.214 135 L HN 0.598 nan 8.230 nan 0.000 0.426 136 L N 4.917 126.256 121.223 0.193 0.000 2.298 136 L HA 0.488 4.827 4.340 -0.001 0.000 0.284 136 L C -0.403 176.655 176.870 0.314 0.000 1.013 136 L CA -0.532 54.373 54.840 0.107 0.000 0.824 136 L CB 1.302 43.290 42.059 -0.117 0.000 1.221 136 L HN 0.687 nan 8.230 nan 0.000 0.418 137 N N 1.771 120.662 118.700 0.317 0.000 2.472 137 N HA 0.216 4.956 4.740 -0.001 0.000 0.289 137 N C -0.076 175.634 175.510 0.334 0.000 1.156 137 N CA -0.373 52.885 53.050 0.346 0.000 0.940 137 N CB 0.823 39.539 38.487 0.382 0.000 1.200 137 N HN 0.416 nan 8.380 nan 0.000 0.511 138 N N 0.535 119.368 118.700 0.222 0.000 2.759 138 N HA -0.236 4.504 4.740 -0.001 0.000 0.277 138 N C -1.160 174.445 175.510 0.159 0.000 0.982 138 N CA 0.869 53.994 53.050 0.125 0.000 0.833 138 N CB -1.302 37.243 38.487 0.096 0.000 0.927 138 N HN 0.389 nan 8.380 nan 0.000 0.573 139 F N -1.610 118.383 119.950 0.070 0.000 2.525 139 F HA 0.850 5.377 4.527 -0.001 0.000 0.346 139 F C -0.102 175.830 175.800 0.219 0.000 1.072 139 F CA -1.609 56.402 58.000 0.019 0.000 1.033 139 F CB 1.018 39.858 39.000 -0.266 0.000 1.324 139 F HN 0.034 nan 8.300 nan 0.000 0.491 140 Y N 0.744 121.171 120.300 0.213 0.000 2.565 140 Y HA 0.466 5.015 4.550 -0.001 0.000 0.330 140 Y C -3.002 173.169 175.900 0.453 0.000 1.150 140 Y CA -2.427 55.822 58.100 0.250 0.000 1.055 140 Y CB 2.056 40.608 38.460 0.152 0.000 1.337 140 Y HN 0.554 nan 8.280 nan 0.000 0.457 141 P HA 0.094 nan 4.420 nan 0.000 0.272 141 P C 0.069 177.282 177.300 -0.146 0.000 1.254 141 P CA 0.098 62.627 63.100 -0.953 0.000 0.795 141 P CB 0.963 32.247 31.700 -0.693 0.000 1.022 142 R N -0.184 120.111 120.500 -0.341 0.000 2.152 142 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 142 R C 0.979 177.337 176.300 0.097 0.000 1.117 142 R CA 1.004 56.913 56.100 -0.319 0.000 0.981 142 R CB -0.088 29.773 30.300 -0.731 0.000 0.870 142 R HN 0.429 nan 8.270 nan 0.000 0.451 143 E N 0.785 121.003 120.200 0.030 0.000 2.180 143 E HA 0.243 4.592 4.350 -0.001 0.000 0.283 143 E C -1.476 175.169 176.600 0.075 0.000 1.061 143 E CA 0.059 56.470 56.400 0.018 0.000 0.861 143 E CB 1.349 31.007 29.700 -0.070 0.000 1.056 143 E HN 0.365 nan 8.360 nan 0.000 0.407 144 A N 4.386 127.257 122.820 0.084 0.000 2.454 144 A HA 0.626 4.945 4.320 -0.001 0.000 0.302 144 A C -0.912 176.643 177.584 -0.049 0.000 1.079 144 A CA -0.808 51.234 52.037 0.007 0.000 0.731 144 A CB 1.373 20.223 19.000 -0.250 0.000 1.299 144 A HN 0.407 nan 8.150 nan 0.000 0.413 145 K N 1.263 121.618 120.400 -0.075 0.000 2.535 145 K HA 0.579 4.899 4.320 -0.001 0.000 0.253 145 K C -1.874 174.674 176.600 -0.087 0.000 0.953 145 K CA -0.195 56.054 56.287 -0.062 0.000 0.863 145 K CB 1.397 33.864 32.500 -0.056 0.000 1.111 145 K HN 0.411 nan 8.250 nan 0.000 0.431 146 V N 4.996 124.861 119.914 -0.082 0.000 2.347 146 V HA 0.357 4.476 4.120 -0.001 0.000 0.280 146 V C -0.804 175.227 176.094 -0.104 0.000 1.021 146 V CA -0.691 61.526 62.300 -0.138 0.000 0.847 146 V CB 1.203 32.939 31.823 -0.146 0.000 0.990 146 V HN 0.725 nan 8.190 nan 0.000 0.444 147 Q N 3.835 123.556 119.800 -0.131 0.000 2.333 147 Q HA 0.444 4.783 4.340 -0.001 0.000 0.265 147 Q C -1.134 174.828 176.000 -0.064 0.000 0.989 147 Q CA -0.077 55.700 55.803 -0.043 0.000 0.842 147 Q CB 1.641 30.361 28.738 -0.029 0.000 1.262 147 Q HN 0.704 nan 8.270 nan 0.000 0.451 148 W N 2.676 123.979 121.300 0.006 0.000 2.315 148 W HA 0.405 5.065 4.660 -0.001 0.000 0.316 148 W C 0.071 176.584 176.519 -0.011 0.000 1.211 148 W CA -0.405 56.949 57.345 0.014 0.000 1.201 148 W CB 1.101 30.582 29.460 0.035 0.000 1.184 148 W HN 0.177 nan 8.180 nan 0.000 0.544 149 K N 3.357 123.915 120.400 0.263 0.000 2.463 149 K HA 0.494 4.813 4.320 -0.001 0.000 0.255 149 K C -1.394 175.237 176.600 0.051 0.000 0.942 149 K CA -0.979 55.370 56.287 0.104 0.000 0.814 149 K CB 2.271 34.795 32.500 0.040 0.000 1.122 149 K HN 0.152 nan 8.250 nan 0.000 0.425 150 V N 3.329 123.194 119.914 -0.081 0.000 2.334 150 V HA 0.086 4.206 4.120 -0.001 0.000 0.281 150 V C -0.530 175.402 176.094 -0.270 0.000 1.016 150 V CA -0.540 61.560 62.300 -0.332 0.000 0.832 150 V CB 0.954 32.490 31.823 -0.477 0.000 0.999 150 V HN 0.818 nan 8.190 nan 0.000 0.439 151 D N 4.233 124.484 120.400 -0.249 0.000 2.705 151 D HA -0.211 4.429 4.640 -0.001 0.000 0.240 151 D C 0.889 177.149 176.300 -0.067 0.000 1.137 151 D CA 1.271 55.198 54.000 -0.121 0.000 0.677 151 D CB -1.192 39.578 40.800 -0.051 0.000 1.049 151 D HN 0.948 nan 8.370 nan 0.000 0.427 152 N N -2.285 116.381 118.700 -0.057 0.000 2.857 152 N HA -0.293 4.447 4.740 -0.001 0.000 0.242 152 N C -0.073 175.423 175.510 -0.023 0.000 0.983 152 N CA 1.577 54.609 53.050 -0.030 0.000 0.934 152 N CB -0.425 38.049 38.487 -0.021 0.000 1.115 152 N HN 0.630 nan 8.380 nan 0.000 0.593 153 A N 0.089 122.888 122.820 -0.035 0.000 2.309 153 A HA 0.488 4.807 4.320 -0.001 0.000 0.298 153 A C 0.036 177.615 177.584 -0.007 0.000 1.165 153 A CA -0.409 51.615 52.037 -0.022 0.000 0.821 153 A CB 0.667 19.648 19.000 -0.032 0.000 1.102 153 A HN 0.241 nan 8.150 nan 0.000 0.500 154 L N 2.989 124.216 121.223 0.008 0.000 2.385 154 L HA 0.157 4.497 4.340 -0.001 0.000 0.281 154 L C -0.292 176.599 176.870 0.036 0.000 1.106 154 L CA 0.180 55.038 54.840 0.029 0.000 0.856 154 L CB 0.621 42.693 42.059 0.022 0.000 1.186 154 L HN 0.681 nan 8.230 nan 0.000 0.453 155 Q N 3.081 122.922 119.800 0.068 0.000 2.288 155 Q HA 0.237 4.577 4.340 -0.001 0.000 0.258 155 Q C -0.402 175.639 176.000 0.067 0.000 0.957 155 Q CA -0.020 55.818 55.803 0.058 0.000 0.919 155 Q CB 1.196 29.980 28.738 0.076 0.000 1.185 155 Q HN 0.490 nan 8.270 nan 0.000 0.408 156 S N 0.641 116.364 115.700 0.039 0.000 2.433 156 S HA 0.558 5.027 4.470 -0.001 0.000 0.310 156 S C 0.663 175.281 174.600 0.030 0.000 1.097 156 S CA -0.151 58.072 58.200 0.037 0.000 1.103 156 S CB 1.372 64.588 63.200 0.026 0.000 0.992 156 S HN 0.837 nan 8.310 nan 0.000 0.469 157 G N 3.107 111.928 108.800 0.035 0.000 2.221 157 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.265 157 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.265 157 G C 0.324 175.230 174.900 0.010 0.000 1.041 157 G CA 0.284 45.399 45.100 0.025 0.000 0.807 157 G HN 0.759 nan 8.290 nan 0.000 0.502 158 N N -0.781 117.918 118.700 -0.001 0.000 2.419 158 N HA 0.036 4.775 4.740 -0.001 0.000 0.216 158 N C 0.767 176.252 175.510 -0.043 0.000 1.118 158 N CA 0.392 53.421 53.050 -0.035 0.000 0.850 158 N CB 0.251 38.692 38.487 -0.076 0.000 1.292 158 N HN 0.374 nan 8.380 nan 0.000 0.467 159 S N 1.649 117.339 115.700 -0.017 0.000 2.558 159 S HA 0.123 4.592 4.470 -0.001 0.000 0.288 159 S C 0.032 174.666 174.600 0.056 0.000 1.318 159 S CA 0.089 58.309 58.200 0.034 0.000 1.056 159 S CB 0.916 64.222 63.200 0.176 0.000 0.853 159 S HN 0.193 nan 8.310 nan 0.000 0.505 160 Q N 0.911 120.751 119.800 0.067 0.000 2.394 160 Q HA 0.499 4.839 4.340 -0.001 0.000 0.273 160 Q C -0.906 175.155 176.000 0.102 0.000 1.089 160 Q CA -0.659 55.184 55.803 0.068 0.000 0.812 160 Q CB 2.182 30.946 28.738 0.044 0.000 1.353 160 Q HN 0.802 nan 8.270 nan 0.000 0.438 161 E N 0.000 120.259 120.200 0.098 0.000 2.275 161 E HA 0.665 5.014 4.350 -0.001 0.000 0.270 161 E C -1.250 175.410 176.600 0.099 0.000 0.882 161 E CA -0.807 55.662 56.400 0.114 0.000 0.758 161 E CB 2.159 31.936 29.700 0.127 0.000 1.195 161 E HN 0.296 nan 8.360 nan 0.000 0.419 162 S N 1.788 117.552 115.700 0.107 0.000 2.537 162 S HA 0.585 5.054 4.470 -0.001 0.000 0.301 162 S C -0.915 173.760 174.600 0.124 0.000 1.092 162 S CA -0.549 57.710 58.200 0.099 0.000 1.048 162 S CB 1.472 64.722 63.200 0.083 0.000 1.053 162 S HN 0.414 nan 8.310 nan 0.000 0.501 163 V N 3.048 123.035 119.914 0.121 0.000 2.735 163 V HA 0.448 4.568 4.120 -0.001 0.000 0.310 163 V C 0.431 176.614 176.094 0.148 0.000 1.061 163 V CA -0.686 61.706 62.300 0.153 0.000 0.913 163 V CB 2.254 34.151 31.823 0.124 0.000 1.005 163 V HN 0.928 nan 8.190 nan 0.000 0.428 164 T N 3.216 117.873 114.554 0.172 0.000 2.860 164 T HA 0.230 4.579 4.350 -0.001 0.000 0.299 164 T C -0.007 174.814 174.700 0.202 0.000 1.045 164 T CA -0.257 61.925 62.100 0.137 0.000 1.071 164 T CB 0.511 69.439 68.868 0.100 0.000 0.985 164 T HN 0.625 nan 8.240 nan 0.000 0.537 165 E N 1.360 121.624 120.200 0.107 0.000 2.280 165 E HA 0.165 4.514 4.350 -0.001 0.000 0.264 165 E C 0.037 176.553 176.600 -0.140 0.000 1.064 165 E CA -0.546 55.927 56.400 0.122 0.000 0.900 165 E CB 0.532 30.275 29.700 0.073 0.000 1.123 165 E HN 0.559 nan 8.360 nan 0.000 0.418 166 Q N 1.565 121.136 119.800 -0.383 0.000 2.320 166 Q HA -0.120 4.219 4.340 -0.001 0.000 0.311 166 Q C -0.219 175.551 176.000 -0.384 0.000 1.083 166 Q CA 0.336 55.661 55.803 -0.797 0.000 1.001 166 Q CB 0.395 28.828 28.738 -0.509 0.000 1.074 166 Q HN 0.266 nan 8.270 nan 0.000 0.379 167 D N 2.019 122.199 120.400 -0.367 0.000 2.458 167 D HA -0.056 4.584 4.640 -0.001 0.000 0.243 167 D C 0.631 176.838 176.300 -0.154 0.000 1.146 167 D CA 0.468 54.347 54.000 -0.201 0.000 0.877 167 D CB 1.012 41.706 40.800 -0.176 0.000 1.176 167 D HN 0.739 nan 8.370 nan 0.000 0.461 168 S N 3.753 119.393 115.700 -0.101 0.000 2.356 168 S HA -0.193 4.276 4.470 -0.001 0.000 0.223 168 S C 0.765 175.324 174.600 -0.069 0.000 1.032 168 S CA 0.860 59.015 58.200 -0.074 0.000 1.005 168 S CB -0.249 62.922 63.200 -0.050 0.000 0.867 168 S HN 0.583 nan 8.310 nan 0.000 0.449 169 K N 1.487 121.849 120.400 -0.063 0.000 2.098 169 K HA 0.451 4.771 4.320 -0.001 0.000 0.261 169 K C 0.203 176.759 176.600 -0.075 0.000 0.987 169 K CA 0.011 56.264 56.287 -0.057 0.000 0.916 169 K CB 0.689 33.164 32.500 -0.041 0.000 1.039 169 K HN 0.062 nan 8.250 nan 0.000 0.455 170 D N 0.980 121.334 120.400 -0.077 0.000 2.758 170 D HA -0.297 4.342 4.640 -0.001 0.000 0.191 170 D C -0.603 175.615 176.300 -0.138 0.000 1.036 170 D CA 1.805 55.752 54.000 -0.090 0.000 1.030 170 D CB -1.506 39.255 40.800 -0.065 0.000 1.109 170 D HN 0.742 nan 8.370 nan 0.000 0.430 171 S N -1.223 114.369 115.700 -0.180 0.000 3.521 171 S HA -0.192 4.278 4.470 -0.001 0.000 0.328 171 S C 0.276 174.698 174.600 -0.297 0.000 1.165 171 S CA 1.515 59.559 58.200 -0.260 0.000 0.941 171 S CB -1.906 61.126 63.200 -0.281 0.000 0.951 171 S HN 0.906 nan 8.310 nan 0.000 0.539 172 T N -0.810 113.583 114.554 -0.268 0.000 2.938 172 T HA 0.752 5.101 4.350 -0.001 0.000 0.285 172 T C -0.443 173.969 174.700 -0.479 0.000 1.028 172 T CA -0.423 61.553 62.100 -0.206 0.000 1.005 172 T CB 0.743 69.559 68.868 -0.086 0.000 1.157 172 T HN 0.198 nan 8.240 nan 0.000 0.550 173 Y N -0.209 119.896 120.300 -0.325 0.000 2.730 173 Y HA 0.718 5.268 4.550 -0.001 0.000 0.325 173 Y C 0.472 176.136 175.900 -0.395 0.000 1.132 173 Y CA -0.688 57.174 58.100 -0.397 0.000 1.206 173 Y CB 1.829 39.937 38.460 -0.586 0.000 1.390 173 Y HN 0.498 nan 8.280 nan 0.000 0.555 174 S N 0.606 116.327 115.700 0.035 0.000 2.537 174 S HA 0.644 5.114 4.470 -0.001 0.000 0.270 174 S C -1.981 172.822 174.600 0.339 0.000 1.142 174 S CA -0.699 57.643 58.200 0.237 0.000 0.870 174 S CB 1.922 65.222 63.200 0.166 0.000 1.112 174 S HN 0.549 nan 8.310 nan 0.000 0.466 175 L N 1.774 123.243 121.223 0.410 0.000 2.393 175 L HA 0.868 5.208 4.340 -0.001 0.000 0.260 175 L C -1.416 175.587 176.870 0.221 0.000 1.002 175 L CA -0.248 54.768 54.840 0.293 0.000 0.818 175 L CB 2.165 44.413 42.059 0.315 0.000 1.369 175 L HN 0.723 nan 8.230 nan 0.000 0.412 176 S N 1.190 117.000 115.700 0.184 0.000 2.647 176 S HA 0.646 5.116 4.470 -0.001 0.000 0.300 176 S C -0.810 173.905 174.600 0.191 0.000 1.129 176 S CA -0.718 57.595 58.200 0.188 0.000 1.029 176 S CB 1.406 64.706 63.200 0.166 0.000 1.007 176 S HN 0.690 nan 8.310 nan 0.000 0.484 177 S N 2.003 117.849 115.700 0.245 0.000 2.525 177 S HA 0.795 5.264 4.470 -0.001 0.000 0.290 177 S C -0.300 174.548 174.600 0.415 0.000 1.152 177 S CA -0.696 57.700 58.200 0.326 0.000 1.072 177 S CB 1.101 64.554 63.200 0.422 0.000 1.027 177 S HN 0.640 nan 8.310 nan 0.000 0.500 178 T N 3.553 118.260 114.554 0.256 0.000 2.863 178 T HA 0.535 4.885 4.350 -0.001 0.000 0.285 178 T C -1.030 173.596 174.700 -0.124 0.000 1.009 178 T CA -0.758 61.402 62.100 0.100 0.000 0.989 178 T CB 1.311 70.207 68.868 0.047 0.000 1.004 178 T HN 0.673 nan 8.240 nan 0.000 0.455 179 L N 3.111 124.084 121.223 -0.416 0.000 2.343 179 L HA 0.570 4.909 4.340 -0.001 0.000 0.278 179 L C -1.101 175.562 176.870 -0.346 0.000 0.996 179 L CA -0.345 54.139 54.840 -0.593 0.000 0.831 179 L CB 1.247 42.481 42.059 -1.374 0.000 1.232 179 L HN 0.689 nan 8.230 nan 0.000 0.413 180 T N 6.593 121.023 114.554 -0.207 0.000 2.791 180 T HA 0.600 4.950 4.350 -0.001 0.000 0.288 180 T C 0.294 174.937 174.700 -0.095 0.000 0.999 180 T CA -0.261 61.756 62.100 -0.138 0.000 0.952 180 T CB 1.358 70.171 68.868 -0.093 0.000 0.938 180 T HN 0.475 nan 8.240 nan 0.000 0.444 181 L N 1.382 122.560 121.223 -0.076 0.000 2.305 181 L HA 0.756 5.095 4.340 -0.001 0.000 0.261 181 L C 0.521 177.392 176.870 0.003 0.000 1.100 181 L CA -1.244 53.591 54.840 -0.008 0.000 1.073 181 L CB 1.097 43.194 42.059 0.064 0.000 1.656 181 L HN 0.600 nan 8.230 nan 0.000 0.536 182 S N -1.802 113.931 115.700 0.055 0.000 2.739 182 S HA 0.356 4.825 4.470 -0.001 0.000 0.306 182 S C 0.385 175.045 174.600 0.101 0.000 1.115 182 S CA -0.791 57.438 58.200 0.050 0.000 0.985 182 S CB 2.280 65.509 63.200 0.049 0.000 1.133 182 S HN 0.565 nan 8.310 nan 0.000 0.541 183 K N 0.186 120.634 120.400 0.081 0.000 2.025 183 K HA -0.055 4.264 4.320 -0.001 0.000 0.207 183 K C 2.200 178.886 176.600 0.143 0.000 1.049 183 K CA 1.270 57.631 56.287 0.125 0.000 0.933 183 K CB -0.795 31.747 32.500 0.070 0.000 0.714 183 K HN 0.720 nan 8.250 nan 0.000 0.438 184 A N 1.453 124.329 122.820 0.093 0.000 1.877 184 A HA -0.214 4.106 4.320 -0.001 0.000 0.216 184 A C 1.884 179.525 177.584 0.094 0.000 1.186 184 A CA 1.911 53.990 52.037 0.070 0.000 0.620 184 A CB -0.631 18.396 19.000 0.046 0.000 0.822 184 A HN 0.396 nan 8.150 nan 0.000 0.443 185 D N -1.916 118.568 120.400 0.141 0.000 2.117 185 D HA -0.167 4.473 4.640 -0.001 0.000 0.197 185 D C 1.729 178.244 176.300 0.357 0.000 0.987 185 D CA 1.713 55.848 54.000 0.225 0.000 0.829 185 D CB -0.146 40.779 40.800 0.208 0.000 0.961 185 D HN 0.556 nan 8.370 nan 0.000 0.460 186 Y N 2.169 122.579 120.300 0.182 0.000 2.089 186 Y HA -0.149 4.400 4.550 -0.001 0.000 0.282 186 Y C 2.064 178.100 175.900 0.228 0.000 1.139 186 Y CA 1.595 59.812 58.100 0.195 0.000 1.123 186 Y CB -0.350 38.107 38.460 -0.005 0.000 0.980 186 Y HN -0.084 nan 8.280 nan 0.000 0.493 187 E N 0.066 120.227 120.200 -0.066 0.000 2.401 187 E HA -0.185 4.164 4.350 -0.001 0.000 0.199 187 E C 1.739 178.263 176.600 -0.127 0.000 1.023 187 E CA 0.790 57.105 56.400 -0.141 0.000 0.859 187 E CB -0.129 29.562 29.700 -0.016 0.000 0.780 187 E HN 0.509 nan 8.360 nan 0.000 0.523 188 K N 0.255 120.571 120.400 -0.141 0.000 2.525 188 K HA 0.006 4.326 4.320 -0.001 0.000 0.192 188 K C 0.263 176.510 176.600 -0.587 0.000 1.029 188 K CA 0.544 56.619 56.287 -0.353 0.000 1.029 188 K CB 0.205 32.427 32.500 -0.462 0.000 0.814 188 K HN 0.220 nan 8.250 nan 0.000 0.503 189 H N -1.385 117.664 119.070 -0.035 0.000 2.961 189 H HA 0.202 4.757 4.556 -0.001 0.000 0.371 189 H C 0.070 175.379 175.328 -0.031 0.000 1.190 189 H CA -0.659 55.343 56.048 -0.075 0.000 1.138 189 H CB 2.170 31.815 29.762 -0.195 0.000 1.816 189 H HN -0.264 nan 8.280 nan 0.000 0.551 190 K N 0.406 120.833 120.400 0.045 0.000 2.329 190 K HA 0.169 4.488 4.320 -0.001 0.000 0.198 190 K C 0.329 176.974 176.600 0.074 0.000 1.085 190 K CA 0.136 56.467 56.287 0.073 0.000 0.961 190 K CB 0.807 33.324 32.500 0.028 0.000 0.971 190 K HN 0.204 nan 8.250 nan 0.000 0.502 191 V N 1.738 121.616 119.914 -0.061 0.000 2.465 191 V HA 0.272 4.392 4.120 -0.001 0.000 0.279 191 V C -1.290 174.648 176.094 -0.259 0.000 1.045 191 V CA -0.566 61.713 62.300 -0.035 0.000 0.938 191 V CB 0.726 32.533 31.823 -0.027 0.000 0.986 191 V HN 0.159 nan 8.190 nan 0.000 0.467 192 Y N 4.225 124.607 120.300 0.137 0.000 2.326 192 Y HA 0.735 5.284 4.550 -0.001 0.000 0.331 192 Y C 0.288 176.342 175.900 0.256 0.000 0.962 192 Y CA -0.421 57.812 58.100 0.222 0.000 1.167 192 Y CB 1.942 40.565 38.460 0.271 0.000 1.148 192 Y HN 0.711 nan 8.280 nan 0.000 0.463 193 A N 1.782 124.792 122.820 0.318 0.000 2.401 193 A HA 0.660 4.980 4.320 -0.001 0.000 0.310 193 A C -1.370 176.191 177.584 -0.038 0.000 1.075 193 A CA -0.718 51.400 52.037 0.136 0.000 0.746 193 A CB 1.137 20.161 19.000 0.040 0.000 1.277 193 A HN 0.838 nan 8.150 nan 0.000 0.425 194 c N 2.229 120.639 118.600 -0.316 0.000 2.258 194 c HA 0.596 5.165 4.570 -0.001 0.000 0.321 194 c C -0.035 173.810 174.090 -0.409 0.000 1.168 194 c CA -0.350 55.540 56.329 -0.731 0.000 1.531 194 c CB -1.080 40.943 42.510 -0.813 0.000 2.095 194 c HN 0.884 nan 8.230 nan 0.000 0.449 195 E N 3.847 123.850 120.200 -0.330 0.000 2.197 195 E HA 0.583 4.933 4.350 -0.001 0.000 0.281 195 E C -1.051 175.421 176.600 -0.214 0.000 0.995 195 E CA -0.277 55.998 56.400 -0.209 0.000 0.808 195 E CB 1.372 30.989 29.700 -0.137 0.000 1.093 195 E HN 0.644 nan 8.360 nan 0.000 0.394 196 V N 3.379 123.183 119.914 -0.183 0.000 2.540 196 V HA 0.337 4.456 4.120 -0.001 0.000 0.302 196 V C -0.313 175.706 176.094 -0.126 0.000 1.035 196 V CA -0.787 61.407 62.300 -0.177 0.000 0.873 196 V CB 2.008 33.707 31.823 -0.208 0.000 0.992 196 V HN 0.690 nan 8.190 nan 0.000 0.428 197 T N 4.675 119.166 114.554 -0.105 0.000 2.893 197 T HA 0.447 4.797 4.350 -0.001 0.000 0.324 197 T C -0.630 174.036 174.700 -0.056 0.000 1.082 197 T CA -0.235 61.820 62.100 -0.075 0.000 0.983 197 T CB -0.046 68.779 68.868 -0.072 0.000 1.005 197 T HN 0.782 nan 8.240 nan 0.000 0.475 198 H N 1.863 120.850 119.070 -0.137 0.000 2.894 198 H HA 0.273 4.828 4.556 -0.001 0.000 0.368 198 H C 0.007 175.287 175.328 -0.080 0.000 1.181 198 H CA -0.687 55.277 56.048 -0.139 0.000 1.146 198 H CB 1.849 31.486 29.762 -0.208 0.000 1.839 198 H HN 0.449 nan 8.280 nan 0.000 0.557 199 Q N 1.337 120.733 119.800 -0.674 0.000 2.408 199 Q HA 0.047 4.387 4.340 -0.001 0.000 0.214 199 Q C 1.289 177.307 176.000 0.030 0.000 0.957 199 Q CA 0.522 56.156 55.803 -0.283 0.000 0.965 199 Q CB 0.225 28.773 28.738 -0.317 0.000 0.991 199 Q HN 0.723 nan 8.270 nan 0.000 0.505 200 G N 0.241 109.205 108.800 0.273 0.000 2.437 200 G HA2 0.110 4.069 3.960 -0.001 0.000 0.212 200 G HA3 0.110 4.069 3.960 -0.001 0.000 0.212 200 G C 0.331 175.286 174.900 0.092 0.000 1.174 200 G CA 0.038 45.285 45.100 0.244 0.000 0.811 200 G HN 0.257 nan 8.290 nan 0.000 0.537 201 L N 0.027 121.279 121.223 0.049 0.000 2.424 201 L HA 0.471 4.811 4.340 -0.001 0.000 0.258 201 L C -0.756 176.111 176.870 -0.005 0.000 0.995 201 L CA -0.780 54.069 54.840 0.014 0.000 0.821 201 L CB 2.543 44.600 42.059 -0.002 0.000 1.383 201 L HN -0.074 nan 8.230 nan 0.000 0.410 202 S N 2.128 117.821 115.700 -0.011 0.000 3.483 202 S HA 0.443 4.912 4.470 -0.001 0.000 0.274 202 S C -0.670 173.917 174.600 -0.022 0.000 1.289 202 S CA -0.225 57.962 58.200 -0.021 0.000 0.938 202 S CB -0.416 62.773 63.200 -0.018 0.000 1.453 202 S HN 0.556 nan 8.310 nan 0.000 0.494 203 S N 1.803 117.486 115.700 -0.028 0.000 2.697 203 S HA 0.331 4.800 4.470 -0.001 0.000 0.313 203 S C -3.498 171.076 174.600 -0.043 0.000 0.954 203 S CA -1.210 56.969 58.200 -0.034 0.000 0.831 203 S CB 0.238 63.418 63.200 -0.033 0.000 1.030 203 S HN 0.194 nan 8.310 nan 0.000 0.466 204 P HA 0.520 nan 4.420 nan 0.000 0.273 204 P C -0.676 176.578 177.300 -0.077 0.000 1.258 204 P CA -0.425 62.633 63.100 -0.070 0.000 0.802 204 P CB 0.414 32.071 31.700 -0.072 0.000 1.040 205 V N -1.656 118.198 119.914 -0.100 0.000 3.202 205 V HA 0.574 4.694 4.120 -0.001 0.000 0.306 205 V C -0.169 175.848 176.094 -0.128 0.000 1.283 205 V CA -0.380 61.853 62.300 -0.111 0.000 1.065 205 V CB 2.484 34.231 31.823 -0.128 0.000 1.079 205 V HN 0.579 nan 8.190 nan 0.000 0.448 206 T N 0.000 114.477 114.554 -0.129 0.000 3.816 206 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 206 T CA 0.000 62.023 62.100 -0.128 0.000 1.349 206 T CB 0.000 68.817 68.868 -0.086 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658