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 2wuc_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SNRAPATFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 0.000 176.296 176.300 -0.007 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.004 0.000 0.688 2 I N 2.693 123.253 120.570 -0.015 0.000 2.330 2 I HA 0.229 4.399 4.170 0.000 0.000 0.289 2 I C -0.236 175.873 176.117 -0.013 0.000 1.001 2 I CA -0.832 60.459 61.300 -0.014 0.000 1.193 2 I CB 1.112 39.095 38.000 -0.028 0.000 1.345 2 I HN 0.103 nan 8.210 nan 0.000 0.461 3 Q N 7.243 127.045 119.800 0.003 0.000 2.274 3 Q HA 0.471 4.811 4.340 0.000 0.000 0.256 3 Q C -0.751 175.256 176.000 0.013 0.000 0.927 3 Q CA -0.572 55.238 55.803 0.011 0.000 0.939 3 Q CB 2.009 30.761 28.738 0.022 0.000 1.201 3 Q HN 0.463 nan 8.270 nan 0.000 0.426 4 M N 2.704 122.309 119.600 0.009 0.000 2.149 4 M HA 0.339 4.819 4.480 0.000 0.000 0.342 4 M C -0.017 176.308 176.300 0.041 0.000 1.068 4 M CA -0.405 54.898 55.300 0.005 0.000 0.991 4 M CB 1.136 33.708 32.600 -0.047 0.000 1.596 4 M HN 0.670 nan 8.290 nan 0.000 0.439 5 T N 1.315 115.901 114.554 0.054 0.000 2.932 5 T HA 0.827 5.177 4.350 0.000 0.000 0.289 5 T C -0.434 174.319 174.700 0.089 0.000 1.039 5 T CA -0.844 61.299 62.100 0.073 0.000 1.024 5 T CB 2.448 71.357 68.868 0.069 0.000 1.090 5 T HN 0.627 nan 8.240 nan 0.000 0.496 6 Q N 0.383 120.245 119.800 0.103 0.000 2.421 6 Q HA 0.671 5.011 4.340 0.000 0.000 0.280 6 Q C -1.230 174.843 176.000 0.121 0.000 1.085 6 Q CA -1.054 54.827 55.803 0.130 0.000 0.807 6 Q CB 2.550 31.379 28.738 0.151 0.000 1.405 6 Q HN 0.975 nan 8.270 nan 0.000 0.419 7 S N 0.584 116.364 115.700 0.133 0.000 2.540 7 S HA 0.772 5.242 4.470 0.000 0.000 0.275 7 S C -2.862 171.803 174.600 0.109 0.000 1.123 7 S CA -1.224 57.039 58.200 0.105 0.000 0.907 7 S CB 2.360 65.612 63.200 0.087 0.000 1.081 7 S HN 0.368 nan 8.310 nan 0.000 0.476 8 P HA 0.338 nan 4.420 nan 0.000 0.301 8 P C 0.981 178.332 177.300 0.085 0.000 1.309 8 P CA -0.498 62.650 63.100 0.079 0.000 0.782 8 P CB 1.112 32.853 31.700 0.069 0.000 1.282 9 S N -0.888 114.857 115.700 0.075 0.000 2.382 9 S HA -0.021 4.449 4.470 0.000 0.000 0.228 9 S C 0.874 175.521 174.600 0.078 0.000 1.027 9 S CA 1.141 59.385 58.200 0.073 0.000 0.991 9 S CB -0.927 62.312 63.200 0.064 0.000 0.823 9 S HN 0.794 nan 8.310 nan 0.000 0.469 10 S N 0.240 115.990 115.700 0.084 0.000 2.567 10 S HA 0.696 5.166 4.470 0.000 0.000 0.270 10 S C -1.145 173.514 174.600 0.098 0.000 1.152 10 S CA -0.747 57.513 58.200 0.101 0.000 0.835 10 S CB 1.383 64.647 63.200 0.107 0.000 1.115 10 S HN 1.188 nan 8.310 nan 0.000 0.459 11 L N -0.786 120.505 121.223 0.113 0.000 2.518 11 L HA 0.942 5.282 4.340 0.000 0.000 0.257 11 L C -1.133 175.809 176.870 0.120 0.000 0.980 11 L CA -0.601 54.299 54.840 0.099 0.000 0.837 11 L CB 1.663 43.768 42.059 0.076 0.000 1.410 11 L HN 0.788 nan 8.230 nan 0.000 0.410 12 S N 1.200 116.966 115.700 0.111 0.000 2.482 12 S HA 0.962 5.432 4.470 0.000 0.000 0.303 12 S C -0.629 174.024 174.600 0.089 0.000 1.091 12 S CA 0.256 58.533 58.200 0.127 0.000 1.057 12 S CB 1.577 64.872 63.200 0.159 0.000 1.031 12 S HN 1.241 nan 8.310 nan 0.000 0.485 13 A N 2.995 125.860 122.820 0.074 0.000 2.556 13 A HA 0.808 5.128 4.320 0.000 0.000 0.294 13 A C -0.507 177.087 177.584 0.017 0.000 1.091 13 A CA -0.730 51.329 52.037 0.037 0.000 0.704 13 A CB 1.539 20.549 19.000 0.016 0.000 1.300 13 A HN 0.732 nan 8.150 nan 0.000 0.406 14 S N -0.093 115.606 115.700 -0.002 0.000 2.610 14 S HA 0.424 4.894 4.470 0.000 0.000 0.273 14 S C 0.240 174.821 174.600 -0.032 0.000 1.274 14 S CA -0.571 57.614 58.200 -0.025 0.000 1.023 14 S CB 1.305 64.490 63.200 -0.025 0.000 0.962 14 S HN 0.721 nan 8.310 nan 0.000 0.523 15 V N 2.560 122.448 119.914 -0.043 0.000 2.539 15 V HA 0.297 4.417 4.120 0.000 0.000 0.300 15 V C 1.428 177.497 176.094 -0.042 0.000 1.019 15 V CA 1.691 63.966 62.300 -0.041 0.000 1.160 15 V CB -0.373 31.422 31.823 -0.045 0.000 0.901 15 V HN 1.296 nan 8.190 nan 0.000 0.481 16 G N 3.752 112.523 108.800 -0.048 0.000 2.179 16 G HA2 -0.160 3.800 3.960 0.000 0.000 0.220 16 G HA3 -0.160 3.800 3.960 0.000 0.000 0.220 16 G C -0.157 174.711 174.900 -0.053 0.000 0.990 16 G CA -0.046 45.024 45.100 -0.050 0.000 0.646 16 G HN 0.666 nan 8.290 nan 0.000 0.517 17 D N -0.326 120.043 120.400 -0.052 0.000 2.348 17 D HA 0.503 5.143 4.640 0.000 0.000 0.249 17 D C 0.725 176.982 176.300 -0.071 0.000 1.110 17 D CA -0.402 53.568 54.000 -0.050 0.000 0.967 17 D CB 0.668 41.447 40.800 -0.036 0.000 1.139 17 D HN 0.270 nan 8.370 nan 0.000 0.466 18 R N 1.331 121.790 120.500 -0.068 0.000 2.287 18 R HA 0.332 4.673 4.340 0.000 0.000 0.327 18 R C -1.235 175.012 176.300 -0.087 0.000 1.109 18 R CA -0.464 55.584 56.100 -0.087 0.000 1.013 18 R CB 0.021 30.276 30.300 -0.074 0.000 1.126 18 R HN 0.137 nan 8.270 nan 0.000 0.503 19 V N 4.011 123.856 119.914 -0.115 0.000 2.498 19 V HA 0.226 4.346 4.120 0.000 0.000 0.279 19 V C 0.118 176.132 176.094 -0.133 0.000 1.048 19 V CA 0.044 62.278 62.300 -0.111 0.000 0.967 19 V CB 1.749 33.496 31.823 -0.127 0.000 0.988 19 V HN 0.731 nan 8.190 nan 0.000 0.473 20 T N 6.607 121.104 114.554 -0.095 0.000 2.864 20 T HA 0.553 4.903 4.350 0.000 0.000 0.299 20 T C -0.259 174.408 174.700 -0.054 0.000 1.011 20 T CA -0.157 61.887 62.100 -0.094 0.000 0.975 20 T CB 0.595 69.426 68.868 -0.062 0.000 0.962 20 T HN 0.346 nan 8.240 nan 0.000 0.448 21 I N 3.203 123.726 120.570 -0.078 0.000 2.577 21 I HA 0.478 4.648 4.170 0.000 0.000 0.300 21 I C 0.991 177.195 176.117 0.145 0.000 0.990 21 I CA -0.669 60.651 61.300 0.032 0.000 1.283 21 I CB 1.634 39.655 38.000 0.034 0.000 1.411 21 I HN 0.578 nan 8.210 nan 0.000 0.515 22 T N 1.876 116.573 114.554 0.239 0.000 2.912 22 T HA 0.586 4.936 4.350 0.000 0.000 0.288 22 T C -0.834 174.094 174.700 0.379 0.000 1.030 22 T CA -0.717 61.554 62.100 0.286 0.000 1.020 22 T CB 1.746 70.713 68.868 0.165 0.000 1.056 22 T HN 0.743 nan 8.240 nan 0.000 0.480 23 c N 2.950 121.782 118.600 0.388 0.000 2.783 23 c HA 0.864 5.435 4.570 0.000 0.000 0.312 23 c C -0.775 173.486 174.090 0.284 0.000 1.182 23 c CA -0.611 55.866 56.329 0.247 0.000 1.432 23 c CB 1.176 43.699 42.510 0.022 0.000 1.933 23 c HN 1.268 nan 8.230 nan 0.000 0.473 24 R N 3.432 124.050 120.500 0.197 0.000 2.673 24 R HA 0.777 5.117 4.340 0.000 0.000 0.281 24 R C -1.153 175.244 176.300 0.162 0.000 0.991 24 R CA -0.199 56.019 56.100 0.197 0.000 0.896 24 R CB 1.983 32.353 30.300 0.117 0.000 1.201 24 R HN 0.989 nan 8.270 nan 0.000 0.457 25 A N 1.336 124.274 122.820 0.197 0.000 2.350 25 A HA 0.323 4.643 4.320 0.000 0.000 0.324 25 A C 0.664 178.301 177.584 0.087 0.000 1.118 25 A CA -0.451 51.658 52.037 0.121 0.000 0.783 25 A CB 1.547 20.635 19.000 0.147 0.000 1.236 25 A HN 0.897 nan 8.150 nan 0.000 0.457 26 S N 1.108 116.839 115.700 0.052 0.000 2.515 26 S HA 0.029 4.499 4.470 0.000 0.000 0.231 26 S C 0.573 175.196 174.600 0.037 0.000 0.987 26 S CA 0.898 59.123 58.200 0.040 0.000 0.936 26 S CB -0.174 63.042 63.200 0.028 0.000 0.766 26 S HN 0.731 nan 8.310 nan 0.000 0.528 27 Q N 0.126 119.952 119.800 0.044 0.000 2.501 27 Q HA 0.332 4.672 4.340 0.000 0.000 0.288 27 Q C -1.744 174.293 176.000 0.062 0.000 1.051 27 Q CA -0.942 54.885 55.803 0.040 0.000 0.788 27 Q CB 1.499 30.252 28.738 0.025 0.000 1.469 27 Q HN 0.171 nan 8.270 nan 0.000 0.416 28 D N 1.037 121.472 120.400 0.057 0.000 2.458 28 D HA 0.060 4.700 4.640 0.000 0.000 0.243 28 D C 0.215 176.567 176.300 0.086 0.000 1.146 28 D CA 0.363 54.411 54.000 0.081 0.000 0.877 28 D CB 1.252 42.086 40.800 0.057 0.000 1.176 28 D HN 0.399 nan 8.370 nan 0.000 0.461 29 V N 1.097 121.096 119.914 0.142 0.000 3.252 29 V HA 0.222 4.342 4.120 0.000 0.000 0.320 29 V C 1.075 177.236 176.094 0.112 0.000 1.459 29 V CA 0.503 62.853 62.300 0.083 0.000 1.095 29 V CB -0.267 31.554 31.823 -0.004 0.000 0.997 29 V HN 0.695 nan 8.190 nan 0.000 0.469 30 S N 2.453 118.255 115.700 0.171 0.000 4.150 30 S HA -0.353 4.118 4.470 0.000 0.000 0.575 30 S C 1.299 176.057 174.600 0.263 0.000 1.878 30 S CA 3.535 61.834 58.200 0.165 0.000 4.245 30 S CB -1.697 61.557 63.200 0.091 0.000 0.231 30 S HN 2.049 nan 8.310 nan 0.000 0.469 31 T N -0.839 113.814 114.554 0.165 0.000 3.200 31 T HA 0.735 5.085 4.350 0.000 0.000 0.284 31 T C 0.303 175.015 174.700 0.019 0.000 1.009 31 T CA 0.816 63.022 62.100 0.177 0.000 0.907 31 T CB 0.627 69.600 68.868 0.175 0.000 1.120 31 T HN 1.313 nan 8.240 nan 0.000 0.534 32 A N 1.447 124.237 122.820 -0.051 0.000 2.810 32 A HA 0.585 4.905 4.320 0.000 0.000 0.247 32 A C 0.248 177.690 177.584 -0.237 0.000 1.576 32 A CA -0.255 51.717 52.037 -0.108 0.000 1.294 32 A CB -0.851 18.098 19.000 -0.086 0.000 0.976 32 A HN 0.450 nan 8.150 nan 0.000 0.631 33 V N 0.371 120.097 119.914 -0.314 0.000 2.459 33 V HA 0.695 4.815 4.120 0.000 0.000 0.295 33 V C 0.364 176.283 176.094 -0.291 0.000 1.029 33 V CA -0.247 61.769 62.300 -0.474 0.000 0.874 33 V CB 1.447 32.707 31.823 -0.938 0.000 0.985 33 V HN 0.645 nan 8.190 nan 0.000 0.438 34 A N 4.089 126.699 122.820 -0.350 0.000 2.355 34 A HA 0.897 5.217 4.320 0.000 0.000 0.324 34 A C -1.682 175.634 177.584 -0.447 0.000 1.117 34 A CA -0.552 51.313 52.037 -0.286 0.000 0.785 34 A CB 1.060 19.873 19.000 -0.313 0.000 1.254 34 A HN 0.786 nan 8.150 nan 0.000 0.453 35 W N 0.091 121.197 121.300 -0.324 0.000 2.666 35 W HA 0.684 5.344 4.660 0.000 0.000 0.334 35 W C -1.140 175.182 176.519 -0.328 0.000 1.051 35 W CA 0.096 57.341 57.345 -0.166 0.000 1.224 35 W CB 1.431 30.894 29.460 0.005 0.000 1.405 35 W HN 0.600 nan 8.180 nan 0.000 0.513 36 Y N 0.747 121.293 120.300 0.410 0.000 2.512 36 Y HA 0.363 4.913 4.550 0.000 0.000 0.348 36 Y C -0.213 175.818 175.900 0.218 0.000 0.990 36 Y CA -1.462 56.794 58.100 0.260 0.000 1.033 36 Y CB 2.117 40.707 38.460 0.218 0.000 1.259 36 Y HN 0.300 nan 8.280 nan 0.000 0.461 37 Q N 3.026 122.937 119.800 0.184 0.000 2.333 37 Q HA 0.349 4.689 4.340 0.000 0.000 0.265 37 Q C -1.506 174.413 176.000 -0.134 0.000 0.989 37 Q CA -0.759 54.938 55.803 -0.178 0.000 0.842 37 Q CB 1.693 30.281 28.738 -0.250 0.000 1.262 37 Q HN 0.828 nan 8.270 nan 0.000 0.451 38 Q N 4.036 123.711 119.800 -0.208 0.000 2.325 38 Q HA 0.364 4.704 4.340 0.000 0.000 0.270 38 Q C -1.464 174.409 176.000 -0.213 0.000 1.020 38 Q CA -0.535 55.201 55.803 -0.111 0.000 0.785 38 Q CB 1.463 30.242 28.738 0.068 0.000 1.259 38 Q HN 0.499 nan 8.270 nan 0.000 0.452 39 K N 4.435 124.736 120.400 -0.165 0.000 2.130 39 K HA 0.427 4.747 4.320 0.000 0.000 0.268 39 K C -2.343 174.209 176.600 -0.080 0.000 0.983 39 K CA -1.974 54.207 56.287 -0.177 0.000 0.893 39 K CB 1.119 33.554 32.500 -0.109 0.000 1.066 39 K HN 0.501 nan 8.250 nan 0.000 0.450 40 P HA -0.198 nan 4.420 nan 0.000 0.259 40 P C 0.602 177.919 177.300 0.029 0.000 1.155 40 P CA 1.219 64.340 63.100 0.035 0.000 0.759 40 P CB 0.364 32.145 31.700 0.133 0.000 0.753 41 G N 1.963 110.775 108.800 0.020 0.000 2.284 41 G HA2 -0.242 3.718 3.960 0.000 0.000 0.261 41 G HA3 -0.242 3.718 3.960 0.000 0.000 0.261 41 G C 0.360 175.257 174.900 -0.003 0.000 0.997 41 G CA 0.411 45.518 45.100 0.011 0.000 0.621 41 G HN 0.584 nan 8.290 nan 0.000 0.534 42 K N 0.442 120.836 120.400 -0.010 0.000 2.419 42 K HA 0.846 5.166 4.320 0.000 0.000 0.246 42 K C 0.517 177.098 176.600 -0.032 0.000 1.037 42 K CA 0.056 56.333 56.287 -0.018 0.000 0.982 42 K CB 0.931 33.422 32.500 -0.016 0.000 1.283 42 K HN 0.675 nan 8.250 nan 0.000 0.500 43 A N 1.313 124.111 122.820 -0.036 0.000 2.295 43 A HA 0.565 4.885 4.320 0.000 0.000 0.318 43 A C -2.346 175.209 177.584 -0.048 0.000 1.134 43 A CA -1.609 50.395 52.037 -0.055 0.000 0.827 43 A CB 0.049 19.017 19.000 -0.055 0.000 1.136 43 A HN 0.312 nan 8.150 nan 0.000 0.493 44 P HA 0.134 nan 4.420 nan 0.000 0.265 44 P C -0.772 176.544 177.300 0.027 0.000 1.187 44 P CA 0.326 63.405 63.100 -0.035 0.000 0.766 44 P CB 0.353 31.953 31.700 -0.167 0.000 0.820 45 K N 2.373 122.829 120.400 0.094 0.000 2.324 45 K HA 0.426 4.746 4.320 0.000 0.000 0.253 45 K C -0.636 176.072 176.600 0.181 0.000 0.932 45 K CA -1.128 55.222 56.287 0.104 0.000 0.799 45 K CB 1.565 34.091 32.500 0.044 0.000 1.154 45 K HN 0.288 nan 8.250 nan 0.000 0.425 46 L N 3.626 124.910 121.223 0.100 0.000 2.367 46 L HA 0.203 4.543 4.340 0.000 0.000 0.275 46 L C 0.407 177.261 176.870 -0.027 0.000 1.129 46 L CA 0.513 55.317 54.840 -0.059 0.000 0.839 46 L CB 0.151 41.981 42.059 -0.381 0.000 1.133 46 L HN 0.712 nan 8.230 nan 0.000 0.453 47 L N 4.729 125.941 121.223 -0.020 0.000 2.588 47 L HA 0.350 4.691 4.340 0.000 0.000 0.194 47 L C -0.266 176.680 176.870 0.127 0.000 1.070 47 L CA -0.148 54.711 54.840 0.031 0.000 0.852 47 L CB 0.190 42.210 42.059 -0.064 0.000 1.199 47 L HN 0.388 nan 8.230 nan 0.000 0.486 48 I N 0.002 120.649 120.570 0.129 0.000 2.608 48 I HA 0.323 4.494 4.170 0.000 0.000 0.295 48 I C -1.113 175.113 176.117 0.182 0.000 1.049 48 I CA -0.766 60.644 61.300 0.183 0.000 1.063 48 I CB 1.705 39.833 38.000 0.213 0.000 1.248 48 I HN 0.046 nan 8.210 nan 0.000 0.424 49 Y N 1.366 121.725 120.300 0.099 0.000 2.524 49 Y HA 0.625 5.175 4.550 0.000 0.000 0.347 49 Y C 0.451 176.393 175.900 0.070 0.000 1.005 49 Y CA -1.474 56.623 58.100 -0.006 0.000 1.025 49 Y CB 1.688 40.101 38.460 -0.078 0.000 1.275 49 Y HN 0.564 nan 8.280 nan 0.000 0.460 50 S N 1.382 117.105 115.700 0.038 0.000 3.749 50 S HA -0.071 4.399 4.470 0.000 0.000 0.348 50 S C 1.012 175.683 174.600 0.118 0.000 1.045 50 S CA 1.399 59.602 58.200 0.004 0.000 1.051 50 S CB -1.766 61.323 63.200 -0.185 0.000 0.898 50 S HN 2.299 nan 8.310 nan 0.000 0.472 51 A N -0.973 121.917 122.820 0.116 0.000 2.617 51 A HA -0.358 3.962 4.320 0.000 0.000 0.236 51 A C 1.563 179.285 177.584 0.229 0.000 0.514 51 A CA 2.573 54.745 52.037 0.225 0.000 1.126 51 A CB -2.257 16.902 19.000 0.266 0.000 1.393 51 A HN 2.097 nan 8.150 nan 0.000 0.693 52 S N -2.445 113.358 115.700 0.172 0.000 2.817 52 S HA 0.579 5.049 4.470 0.000 0.000 0.262 52 S C 0.001 174.566 174.600 -0.059 0.000 1.051 52 S CA 0.037 58.268 58.200 0.052 0.000 1.185 52 S CB -0.194 63.000 63.200 -0.010 0.000 1.152 52 S HN 0.635 nan 8.310 nan 0.000 0.653 53 F N 2.220 122.002 119.950 -0.280 0.000 2.427 53 F HA 0.518 5.045 4.527 0.000 0.000 0.352 53 F C 0.168 175.827 175.800 -0.235 0.000 1.100 53 F CA -0.991 56.763 58.000 -0.411 0.000 1.191 53 F CB 0.801 39.170 39.000 -1.052 0.000 1.128 53 F HN 0.127 nan 8.300 nan 0.000 0.533 54 L N 5.722 126.987 121.223 0.069 0.000 2.265 54 L HA 0.285 4.625 4.340 0.000 0.000 0.288 54 L C -0.923 176.127 176.870 0.300 0.000 1.058 54 L CA -0.451 54.481 54.840 0.153 0.000 0.809 54 L CB 0.045 42.156 42.059 0.087 0.000 1.179 54 L HN 0.457 nan 8.230 nan 0.000 0.429 55 Y N 3.570 123.995 120.300 0.208 0.000 2.336 55 Y HA 0.286 4.836 4.550 0.000 0.000 0.331 55 Y C 0.700 176.679 175.900 0.131 0.000 1.211 55 Y CA -0.167 58.067 58.100 0.223 0.000 1.346 55 Y CB 0.859 39.428 38.460 0.181 0.000 1.271 55 Y HN 0.740 nan 8.280 nan 0.000 0.538 56 S N 3.087 118.534 115.700 -0.422 0.000 2.549 56 S HA 0.354 4.824 4.470 0.000 0.000 0.286 56 S C 0.690 175.186 174.600 -0.173 0.000 1.314 56 S CA 0.637 58.660 58.200 -0.295 0.000 1.062 56 S CB 0.127 63.098 63.200 -0.382 0.000 0.865 56 S HN 1.281 nan 8.310 nan 0.000 0.498 57 G N 1.373 110.149 108.800 -0.039 0.000 2.142 57 G HA2 -0.167 3.793 3.960 0.000 0.000 0.225 57 G HA3 -0.167 3.793 3.960 0.000 0.000 0.225 57 G C -0.304 174.638 174.900 0.070 0.000 1.015 57 G CA -0.182 44.930 45.100 0.021 0.000 0.716 57 G HN 0.765 nan 8.290 nan 0.000 0.508 58 V N 0.422 120.385 119.914 0.082 0.000 2.623 58 V HA 0.507 4.628 4.120 0.000 0.000 0.304 58 V C -1.860 174.327 176.094 0.155 0.000 1.054 58 V CA -1.678 60.684 62.300 0.103 0.000 0.882 58 V CB 2.146 34.023 31.823 0.091 0.000 1.002 58 V HN 0.153 nan 8.190 nan 0.000 0.424 59 P HA 0.034 nan 4.420 nan 0.000 0.266 59 P C 0.934 178.361 177.300 0.212 0.000 1.193 59 P CA 0.193 63.427 63.100 0.224 0.000 0.770 59 P CB 0.524 32.392 31.700 0.280 0.000 0.836 60 S N 2.599 118.362 115.700 0.104 0.000 2.515 60 S HA -0.149 4.321 4.470 0.000 0.000 0.231 60 S C 1.410 176.024 174.600 0.024 0.000 0.987 60 S CA 0.367 58.605 58.200 0.063 0.000 0.936 60 S CB -0.621 62.593 63.200 0.023 0.000 0.766 60 S HN 0.556 nan 8.310 nan 0.000 0.528 61 R N -0.370 120.121 120.500 -0.016 0.000 2.280 61 R HA 0.172 4.512 4.340 0.000 0.000 0.207 61 R C -0.462 175.697 176.300 -0.235 0.000 1.043 61 R CA 0.293 56.303 56.100 -0.148 0.000 1.006 61 R CB -0.543 29.620 30.300 -0.228 0.000 0.885 61 R HN 0.373 nan 8.270 nan 0.000 0.467 62 F N 2.297 122.214 119.950 -0.055 0.000 2.404 62 F HA 0.271 4.798 4.527 0.000 0.000 0.358 62 F C 0.439 176.178 175.800 -0.101 0.000 1.120 62 F CA -0.153 57.794 58.000 -0.088 0.000 1.144 62 F CB 1.444 40.424 39.000 -0.033 0.000 1.133 62 F HN 0.108 nan 8.300 nan 0.000 0.495 63 S N 2.306 118.008 115.700 0.003 0.000 2.618 63 S HA 0.970 5.440 4.470 0.000 0.000 0.277 63 S C -0.694 173.824 174.600 -0.137 0.000 1.138 63 S CA -0.660 57.511 58.200 -0.048 0.000 0.844 63 S CB 1.995 65.156 63.200 -0.064 0.000 1.127 63 S HN 0.884 nan 8.310 nan 0.000 0.474 64 G N 0.266 109.001 108.800 -0.108 0.000 2.706 64 G HA2 0.703 4.663 3.960 0.000 0.000 0.297 64 G HA3 0.703 4.663 3.960 0.000 0.000 0.297 64 G C -0.783 174.130 174.900 0.021 0.000 1.403 64 G CA -0.224 44.800 45.100 -0.127 0.000 0.954 64 G HN 1.565 nan 8.290 nan 0.000 0.500 65 S N -0.647 115.106 115.700 0.089 0.000 2.794 65 S HA 0.984 5.454 4.470 0.000 0.000 0.299 65 S C 0.032 174.775 174.600 0.237 0.000 1.179 65 S CA -0.101 58.175 58.200 0.125 0.000 0.838 65 S CB 1.736 64.960 63.200 0.040 0.000 1.206 65 S HN 2.674 nan 8.310 nan 0.000 0.523 66 G N -0.567 108.322 108.800 0.148 0.000 2.484 66 G HA2 0.404 4.364 3.960 0.000 0.000 0.685 66 G HA3 0.404 4.364 3.960 0.000 0.000 0.685 66 G C -0.733 174.220 174.900 0.090 0.000 1.294 66 G CA -0.200 44.911 45.100 0.019 0.000 0.879 66 G HN 1.714 nan 8.290 nan 0.000 0.646 67 S N 0.025 115.598 115.700 -0.211 0.000 2.584 67 S HA 0.832 5.302 4.470 0.000 0.000 0.280 67 S C 0.770 175.284 174.600 -0.145 0.000 1.162 67 S CA 1.420 59.635 58.200 0.024 0.000 0.951 67 S CB 0.858 64.091 63.200 0.055 0.000 1.108 67 S HN 2.953 nan 8.310 nan 0.000 0.464 68 G N 3.352 112.197 108.800 0.075 0.000 3.355 68 G HA2 -0.243 3.718 3.960 0.000 0.000 0.247 68 G HA3 -0.243 3.718 3.960 0.000 0.000 0.247 68 G C 0.787 175.748 174.900 0.102 0.000 1.818 68 G CA 1.033 46.160 45.100 0.046 0.000 1.309 68 G HN 1.793 nan 8.290 nan 0.000 0.546 69 T N -2.187 112.293 114.554 -0.124 0.000 2.958 69 T HA 0.406 4.756 4.350 0.000 0.000 0.256 69 T C -0.109 174.512 174.700 -0.133 0.000 0.983 69 T CA 1.024 63.130 62.100 0.010 0.000 0.924 69 T CB 0.875 69.753 68.868 0.018 0.000 1.136 69 T HN 0.446 nan 8.240 nan 0.000 0.506 70 D N 1.077 121.159 120.400 -0.529 0.000 2.408 70 D HA 0.585 5.225 4.640 0.000 0.000 0.243 70 D C -1.289 174.551 176.300 -0.766 0.000 1.075 70 D CA -0.291 53.475 54.000 -0.390 0.000 0.832 70 D CB 1.656 42.343 40.800 -0.188 0.000 1.162 70 D HN 0.204 nan 8.370 nan 0.000 0.515 71 F N 0.179 120.212 119.950 0.139 0.000 2.611 71 F HA 0.574 5.101 4.527 0.000 0.000 0.324 71 F C 0.722 176.716 175.800 0.324 0.000 1.061 71 F CA -0.691 57.449 58.000 0.233 0.000 0.954 71 F CB 2.117 41.279 39.000 0.270 0.000 1.301 71 F HN 0.071 nan 8.300 nan 0.000 0.482 72 T N -0.188 114.655 114.554 0.481 0.000 2.923 72 T HA 0.675 5.026 4.350 0.000 0.000 0.311 72 T C -1.862 172.766 174.700 -0.120 0.000 1.183 72 T CA -0.724 61.515 62.100 0.232 0.000 1.020 72 T CB 1.793 70.702 68.868 0.067 0.000 1.165 72 T HN 0.635 nan 8.240 nan 0.000 0.482 73 L N 1.683 122.568 121.223 -0.562 0.000 2.333 73 L HA 0.798 5.138 4.340 0.000 0.000 0.280 73 L C -0.704 175.884 176.870 -0.470 0.000 1.004 73 L CA 0.060 54.335 54.840 -0.942 0.000 0.820 73 L CB 1.997 43.034 42.059 -1.703 0.000 1.247 73 L HN 0.988 nan 8.230 nan 0.000 0.416 74 T N 6.171 120.519 114.554 -0.343 0.000 2.841 74 T HA 0.612 4.962 4.350 0.000 0.000 0.283 74 T C -0.274 174.257 174.700 -0.282 0.000 1.000 74 T CA -0.169 61.779 62.100 -0.253 0.000 0.977 74 T CB 1.233 69.996 68.868 -0.176 0.000 0.979 74 T HN 0.445 nan 8.240 nan 0.000 0.446 75 I N 3.061 123.442 120.570 -0.315 0.000 2.405 75 I HA 0.156 4.326 4.170 0.000 0.000 0.280 75 I C 1.669 177.613 176.117 -0.289 0.000 1.027 75 I CA -0.562 60.481 61.300 -0.429 0.000 1.161 75 I CB 1.517 39.205 38.000 -0.521 0.000 1.300 75 I HN 0.814 nan 8.210 nan 0.000 0.463 76 S N 3.227 118.779 115.700 -0.245 0.000 2.368 76 S HA -0.171 4.299 4.470 0.000 0.000 0.226 76 S C 1.052 175.564 174.600 -0.147 0.000 1.044 76 S CA 1.128 59.230 58.200 -0.165 0.000 1.062 76 S CB -0.075 63.045 63.200 -0.132 0.000 0.931 76 S HN 0.564 nan 8.310 nan 0.000 0.440 77 S N 0.643 116.243 115.700 -0.167 0.000 2.652 77 S HA 0.509 4.979 4.470 0.000 0.000 0.252 77 S C -0.772 173.743 174.600 -0.141 0.000 1.219 77 S CA -0.870 57.254 58.200 -0.126 0.000 1.151 77 S CB 0.396 63.541 63.200 -0.093 0.000 1.080 77 S HN 0.501 nan 8.310 nan 0.000 0.481 78 L N 4.836 125.981 121.223 -0.130 0.000 2.578 78 L HA 0.267 4.607 4.340 0.000 0.000 0.279 78 L C -0.125 176.708 176.870 -0.062 0.000 1.227 78 L CA 1.330 56.105 54.840 -0.109 0.000 0.900 78 L CB 0.408 42.423 42.059 -0.072 0.000 1.144 78 L HN 0.591 nan 8.230 nan 0.000 0.496 79 Q N 5.621 125.399 119.800 -0.036 0.000 2.387 79 Q HA 0.391 4.731 4.340 0.000 0.000 0.273 79 Q C -1.912 174.113 176.000 0.041 0.000 1.089 79 Q CA -1.977 53.826 55.803 -0.000 0.000 0.824 79 Q CB 1.270 30.014 28.738 0.011 0.000 1.367 79 Q HN 0.359 nan 8.270 nan 0.000 0.443 80 P HA -0.243 nan 4.420 nan 0.000 0.216 80 P C 0.978 178.344 177.300 0.109 0.000 1.157 80 P CA 1.675 64.800 63.100 0.042 0.000 0.880 80 P CB 0.272 31.975 31.700 0.005 0.000 0.791 81 E N -0.542 119.722 120.200 0.107 0.000 2.401 81 E HA -0.191 4.159 4.350 0.000 0.000 0.199 81 E C 0.666 177.382 176.600 0.195 0.000 1.023 81 E CA 1.093 57.579 56.400 0.142 0.000 0.859 81 E CB -1.009 28.760 29.700 0.114 0.000 0.780 81 E HN 0.300 nan 8.360 nan 0.000 0.523 82 D N 0.862 121.392 120.400 0.216 0.000 2.371 82 D HA -0.047 4.593 4.640 0.000 0.000 0.221 82 D C 0.281 176.769 176.300 0.314 0.000 0.986 82 D CA 0.102 54.290 54.000 0.313 0.000 0.899 82 D CB -0.535 40.406 40.800 0.236 0.000 0.902 82 D HN 0.203 nan 8.370 nan 0.000 0.530 83 F N 1.789 121.830 119.950 0.152 0.000 2.590 83 F HA 0.297 4.824 4.527 0.000 0.000 0.389 83 F C 0.164 176.018 175.800 0.089 0.000 1.049 83 F CA -0.514 57.560 58.000 0.124 0.000 1.199 83 F CB 0.112 39.146 39.000 0.057 0.000 1.058 83 F HN -0.022 nan 8.300 nan 0.000 0.556 84 A N 3.788 126.146 122.820 -0.769 0.000 2.428 84 A HA 0.598 4.918 4.320 0.000 0.000 0.304 84 A C -0.996 176.256 177.584 -0.553 0.000 1.085 84 A CA -0.702 50.821 52.037 -0.858 0.000 0.605 84 A CB 0.552 19.149 19.000 -0.672 0.000 1.393 84 A HN 0.576 nan 8.150 nan 0.000 0.541 85 T N 0.895 115.114 114.554 -0.559 0.000 2.807 85 T HA 0.652 5.002 4.350 0.000 0.000 0.279 85 T C -1.622 172.726 174.700 -0.586 0.000 0.993 85 T CA 0.202 62.046 62.100 -0.426 0.000 0.970 85 T CB 0.440 69.069 68.868 -0.398 0.000 0.950 85 T HN 0.367 nan 8.240 nan 0.000 0.441 86 Y N 1.940 122.124 120.300 -0.193 0.000 2.352 86 Y HA 0.582 5.132 4.550 0.000 0.000 0.339 86 Y C -0.514 175.368 175.900 -0.029 0.000 0.992 86 Y CA -1.066 57.043 58.100 0.015 0.000 1.100 86 Y CB 1.039 39.620 38.460 0.203 0.000 1.192 86 Y HN 0.567 nan 8.280 nan 0.000 0.458 87 Y N 1.597 122.137 120.300 0.400 0.000 2.485 87 Y HA 0.608 5.159 4.550 0.000 0.000 0.345 87 Y C 0.146 176.180 175.900 0.223 0.000 0.998 87 Y CA -1.433 56.841 58.100 0.291 0.000 1.059 87 Y CB 1.528 40.137 38.460 0.249 0.000 1.234 87 Y HN 0.766 nan 8.280 nan 0.000 0.461 88 c N 1.611 120.256 118.600 0.074 0.000 2.470 88 c HA 0.867 5.437 4.570 0.000 0.000 0.341 88 c C -0.841 173.137 174.090 -0.187 0.000 1.190 88 c CA -0.605 55.447 56.329 -0.461 0.000 1.904 88 c CB 1.665 43.491 42.510 -1.141 0.000 2.354 88 c HN 0.872 nan 8.230 nan 0.000 0.509 89 Q N 1.430 121.025 119.800 -0.341 0.000 2.353 89 Q HA 0.468 4.808 4.340 0.000 0.000 0.275 89 Q C -1.711 174.038 176.000 -0.418 0.000 1.029 89 Q CA -0.015 55.546 55.803 -0.402 0.000 0.848 89 Q CB 2.452 30.892 28.738 -0.497 0.000 1.390 89 Q HN 1.004 nan 8.270 nan 0.000 0.401 90 Q N 0.579 120.148 119.800 -0.385 0.000 2.235 90 Q HA 0.632 4.973 4.340 0.000 0.000 0.256 90 Q C -0.814 175.032 176.000 -0.258 0.000 0.951 90 Q CA -0.455 55.158 55.803 -0.317 0.000 0.890 90 Q CB 1.934 30.520 28.738 -0.254 0.000 1.279 90 Q HN 0.426 nan 8.270 nan 0.000 0.444 91 S N 1.505 117.086 115.700 -0.200 0.000 2.843 91 S HA 0.144 4.614 4.470 0.000 0.000 0.249 91 S C 0.165 174.703 174.600 -0.103 0.000 1.047 91 S CA -0.307 57.806 58.200 -0.145 0.000 1.042 91 S CB -0.222 62.905 63.200 -0.121 0.000 0.936 91 S HN 0.779 nan 8.310 nan 0.000 0.531 92 N N 2.232 120.873 118.700 -0.098 0.000 2.388 92 N HA 0.130 4.870 4.740 0.000 0.000 0.176 92 N C 0.402 175.883 175.510 -0.048 0.000 1.062 92 N CA 0.328 53.341 53.050 -0.060 0.000 0.895 92 N CB 0.381 38.842 38.487 -0.045 0.000 1.018 92 N HN 0.215 nan 8.380 nan 0.000 0.456 93 R N 0.204 120.669 120.500 -0.058 0.000 2.523 93 R HA 0.453 4.793 4.340 0.000 0.000 0.278 93 R C -1.565 174.704 176.300 -0.052 0.000 1.150 93 R CA -0.609 55.464 56.100 -0.044 0.000 0.987 93 R CB 1.081 31.362 30.300 -0.031 0.000 1.232 93 R HN 0.082 nan 8.270 nan 0.000 0.424 94 A N 5.520 128.314 122.820 -0.044 0.000 2.445 94 A HA 0.387 4.707 4.320 0.000 0.000 0.242 94 A C -1.890 175.674 177.584 -0.033 0.000 1.075 94 A CA -0.842 51.169 52.037 -0.043 0.000 0.777 94 A CB -0.117 18.862 19.000 -0.033 0.000 1.013 94 A HN 0.583 nan 8.150 nan 0.000 0.493 95 P HA 0.403 nan 4.420 nan 0.000 0.276 95 P C -0.394 176.869 177.300 -0.063 0.000 1.252 95 P CA -0.192 62.887 63.100 -0.035 0.000 0.802 95 P CB 0.848 32.537 31.700 -0.018 0.000 1.035 96 A N 1.391 124.163 122.820 -0.080 0.000 2.409 96 A HA 0.529 4.849 4.320 0.000 0.000 0.262 96 A C 0.517 177.990 177.584 -0.185 0.000 1.113 96 A CA 0.039 51.974 52.037 -0.170 0.000 0.790 96 A CB -0.563 18.320 19.000 -0.194 0.000 1.046 96 A HN 0.638 nan 8.150 nan 0.000 0.496 97 T N -0.182 114.208 114.554 -0.274 0.000 2.876 97 T HA 0.749 5.099 4.350 0.000 0.000 0.289 97 T C -0.623 173.904 174.700 -0.287 0.000 1.014 97 T CA -0.501 61.503 62.100 -0.160 0.000 0.986 97 T CB 0.856 69.685 68.868 -0.064 0.000 1.021 97 T HN 0.279 nan 8.240 nan 0.000 0.458 98 F N 0.512 120.418 119.950 -0.072 0.000 2.541 98 F HA 0.792 5.319 4.527 0.000 0.000 0.331 98 F C 1.151 176.942 175.800 -0.016 0.000 1.057 98 F CA -0.784 57.179 58.000 -0.061 0.000 0.975 98 F CB 1.208 40.128 39.000 -0.133 0.000 1.246 98 F HN 0.977 nan 8.300 nan 0.000 0.484 99 G N -0.397 108.550 108.800 0.245 0.000 2.537 99 G HA2 0.300 4.260 3.960 0.000 0.000 0.297 99 G HA3 0.300 4.260 3.960 0.000 0.000 0.297 99 G C 0.001 175.070 174.900 0.281 0.000 1.310 99 G CA -0.408 44.808 45.100 0.194 0.000 1.027 99 G HN 0.460 nan 8.290 nan 0.000 0.505 100 Q N -0.338 119.594 119.800 0.220 0.000 2.444 100 Q HA 0.207 4.547 4.340 0.000 0.000 0.206 100 Q C 1.228 177.384 176.000 0.260 0.000 0.948 100 Q CA 0.621 56.565 55.803 0.235 0.000 0.946 100 Q CB -0.095 28.727 28.738 0.140 0.000 1.027 100 Q HN 1.156 nan 8.270 nan 0.000 0.513 101 G N 0.545 109.474 108.800 0.214 0.000 2.728 101 G HA2 -0.187 3.773 3.960 0.000 0.000 0.686 101 G HA3 -0.187 3.773 3.960 0.000 0.000 0.686 101 G C -0.631 174.224 174.900 -0.075 0.000 1.337 101 G CA -0.305 44.664 45.100 -0.217 0.000 0.861 101 G HN 0.105 nan 8.290 nan 0.000 0.597 102 T N 1.896 116.428 114.554 -0.038 0.000 2.812 102 T HA 0.531 4.881 4.350 0.000 0.000 0.282 102 T C 0.282 175.031 174.700 0.081 0.000 0.990 102 T CA -0.529 61.617 62.100 0.077 0.000 0.960 102 T CB 1.547 70.516 68.868 0.169 0.000 0.948 102 T HN 0.697 nan 8.240 nan 0.000 0.438 103 K N 3.211 123.658 120.400 0.078 0.000 2.262 103 K HA 0.529 4.849 4.320 0.000 0.000 0.282 103 K C -0.888 175.821 176.600 0.182 0.000 1.066 103 K CA -0.472 55.876 56.287 0.100 0.000 0.901 103 K CB 0.507 33.071 32.500 0.107 0.000 1.089 103 K HN 0.318 nan 8.250 nan 0.000 0.476 104 V N 4.915 124.971 119.914 0.237 0.000 2.370 104 V HA 0.289 4.409 4.120 0.000 0.000 0.279 104 V C -0.437 175.875 176.094 0.362 0.000 1.029 104 V CA -0.537 61.922 62.300 0.265 0.000 0.870 104 V CB 1.298 33.297 31.823 0.293 0.000 0.984 104 V HN 0.831 nan 8.190 nan 0.000 0.451 105 E N 4.390 124.779 120.200 0.316 0.000 2.288 105 E HA 0.543 4.893 4.350 0.000 0.000 0.268 105 E C -1.242 175.482 176.600 0.207 0.000 0.885 105 E CA -0.991 55.614 56.400 0.342 0.000 0.767 105 E CB 2.516 32.412 29.700 0.327 0.000 1.220 105 E HN 0.395 nan 8.360 nan 0.000 0.427 106 I N 1.937 122.590 120.570 0.138 0.000 2.474 106 I HA 0.185 4.355 4.170 0.000 0.000 0.287 106 I C 0.212 176.330 176.117 0.002 0.000 1.048 106 I CA -0.637 60.688 61.300 0.041 0.000 1.383 106 I CB 0.147 38.128 38.000 -0.032 0.000 1.412 106 I HN 0.397 nan 8.210 nan 0.000 0.531 107 K N 7.651 128.040 120.400 -0.017 0.000 2.211 107 K HA 0.543 4.863 4.320 0.000 0.000 0.275 107 K C -0.386 176.071 176.600 -0.239 0.000 1.024 107 K CA -0.360 55.903 56.287 -0.039 0.000 0.887 107 K CB 0.943 33.474 32.500 0.052 0.000 1.084 107 K HN 0.802 nan 8.250 nan 0.000 0.463 108 R N 0.384 120.542 120.500 -0.569 0.000 2.846 108 R HA 0.526 4.866 4.340 0.000 0.000 0.263 108 R C -0.885 175.228 176.300 -0.312 0.000 1.080 108 R CA -0.916 54.910 56.100 -0.458 0.000 0.961 108 R CB -0.010 29.974 30.300 -0.527 0.000 1.231 108 R HN 0.570 nan 8.270 nan 0.000 0.465 109 T N -0.686 113.777 114.554 -0.152 0.000 2.930 109 T HA 0.209 4.559 4.350 0.000 0.000 0.306 109 T C 0.655 175.400 174.700 0.075 0.000 1.045 109 T CA -0.766 61.325 62.100 -0.016 0.000 1.134 109 T CB 0.761 69.624 68.868 -0.008 0.000 0.961 109 T HN 0.319 nan 8.240 nan 0.000 0.545 110 V N 2.226 122.251 119.914 0.184 0.000 2.694 110 V HA 0.420 4.540 4.120 0.000 0.000 0.306 110 V C 0.760 176.981 176.094 0.213 0.000 1.054 110 V CA 0.293 62.767 62.300 0.290 0.000 1.161 110 V CB 0.042 32.009 31.823 0.241 0.000 0.916 110 V HN 1.255 nan 8.190 nan 0.000 0.490 111 A N 4.765 127.740 122.820 0.257 0.000 2.499 111 A HA 0.787 5.107 4.320 0.000 0.000 0.280 111 A C 0.040 177.674 177.584 0.084 0.000 1.135 111 A CA -0.100 52.027 52.037 0.149 0.000 0.744 111 A CB 0.931 20.008 19.000 0.129 0.000 1.213 111 A HN 1.341 nan 8.150 nan 0.000 0.434 112 A N 4.508 127.334 122.820 0.011 0.000 2.466 112 A HA 0.616 4.936 4.320 0.000 0.000 0.238 112 A C -1.861 175.646 177.584 -0.129 0.000 1.074 112 A CA -0.684 51.261 52.037 -0.154 0.000 0.774 112 A CB -0.317 18.646 19.000 -0.061 0.000 1.015 112 A HN 0.619 nan 8.150 nan 0.000 0.498 113 P HA 0.272 nan 4.420 nan 0.000 0.277 113 P C -0.587 176.657 177.300 -0.094 0.000 1.271 113 P CA -0.378 62.676 63.100 -0.077 0.000 0.795 113 P CB 1.058 32.555 31.700 -0.339 0.000 1.101 114 S N -0.158 115.515 115.700 -0.045 0.000 2.456 114 S HA 0.373 4.843 4.470 0.000 0.000 0.316 114 S C -0.137 174.257 174.600 -0.343 0.000 1.089 114 S CA -0.591 57.481 58.200 -0.213 0.000 1.101 114 S CB 0.656 63.772 63.200 -0.140 0.000 0.995 114 S HN 0.167 nan 8.310 nan 0.000 0.468 115 V N 4.431 124.061 119.914 -0.474 0.000 2.481 115 V HA 0.593 4.713 4.120 0.000 0.000 0.286 115 V C -0.886 174.822 176.094 -0.644 0.000 1.042 115 V CA -0.436 61.632 62.300 -0.387 0.000 0.928 115 V CB 0.543 32.213 31.823 -0.256 0.000 0.986 115 V HN 0.755 nan 8.190 nan 0.000 0.462 116 F N 4.161 124.070 119.950 -0.068 0.000 2.561 116 F HA 0.648 5.175 4.527 0.000 0.000 0.313 116 F C -0.398 175.275 175.800 -0.211 0.000 1.126 116 F CA -0.628 57.264 58.000 -0.179 0.000 0.918 116 F CB 1.890 40.775 39.000 -0.191 0.000 1.199 116 F HN 0.327 nan 8.300 nan 0.000 0.444 117 I N 3.052 123.565 120.570 -0.096 0.000 2.441 117 I HA 0.613 4.783 4.170 0.000 0.000 0.295 117 I C -1.686 174.316 176.117 -0.192 0.000 0.994 117 I CA -0.610 60.713 61.300 0.037 0.000 1.144 117 I CB 0.796 38.932 38.000 0.226 0.000 1.314 117 I HN 0.373 nan 8.210 nan 0.000 0.445 118 F N 8.544 128.620 119.950 0.210 0.000 2.499 118 F HA 0.553 5.081 4.527 0.000 0.000 0.333 118 F C -2.187 173.530 175.800 -0.138 0.000 1.138 118 F CA -2.014 55.998 58.000 0.021 0.000 0.945 118 F CB 1.420 40.444 39.000 0.040 0.000 1.181 118 F HN 0.316 nan 8.300 nan 0.000 0.435 119 P HA 0.201 nan 4.420 nan 0.000 0.276 119 P C -2.668 174.501 177.300 -0.218 0.000 1.244 119 P CA -1.552 61.194 63.100 -0.591 0.000 0.801 119 P CB 0.425 31.529 31.700 -0.992 0.000 1.006 120 P HA 0.011 nan 4.420 nan 0.000 0.271 120 P C 0.180 177.399 177.300 -0.134 0.000 1.216 120 P CA 0.158 63.129 63.100 -0.214 0.000 0.776 120 P CB 0.283 31.742 31.700 -0.401 0.000 0.881 121 S N 1.239 116.877 115.700 -0.103 0.000 2.572 121 S HA 0.045 4.515 4.470 0.000 0.000 0.279 121 S C 0.947 175.520 174.600 -0.046 0.000 1.341 121 S CA -0.362 57.798 58.200 -0.065 0.000 1.043 121 S CB 0.396 63.559 63.200 -0.062 0.000 0.887 121 S HN 0.396 nan 8.310 nan 0.000 0.516 122 D N 1.227 121.615 120.400 -0.020 0.000 2.218 122 D HA -0.139 4.501 4.640 0.000 0.000 0.204 122 D C 1.917 178.214 176.300 -0.006 0.000 0.976 122 D CA 1.599 55.600 54.000 0.001 0.000 0.853 122 D CB -0.070 40.736 40.800 0.009 0.000 0.939 122 D HN 0.974 nan 8.370 nan 0.000 0.481 123 E N 0.556 120.745 120.200 -0.018 0.000 2.285 123 E HA -0.157 4.193 4.350 0.000 0.000 0.194 123 E C 1.918 178.502 176.600 -0.026 0.000 0.997 123 E CA 0.512 56.901 56.400 -0.019 0.000 0.845 123 E CB -0.135 29.552 29.700 -0.022 0.000 0.782 123 E HN 0.220 nan 8.360 nan 0.000 0.491 124 Q N 0.342 120.118 119.800 -0.041 0.000 2.163 124 Q HA -0.065 4.275 4.340 0.000 0.000 0.198 124 Q C 1.904 177.877 176.000 -0.044 0.000 0.954 124 Q CA 0.525 56.297 55.803 -0.052 0.000 0.851 124 Q CB 0.132 28.822 28.738 -0.080 0.000 0.928 124 Q HN 0.298 nan 8.270 nan 0.000 0.459 125 L N 1.434 122.636 121.223 -0.035 0.000 2.353 125 L HA -0.132 4.208 4.340 0.000 0.000 0.220 125 L C 2.184 179.061 176.870 0.012 0.000 1.133 125 L CA 1.520 56.359 54.840 -0.002 0.000 0.798 125 L CB -0.487 41.602 42.059 0.050 0.000 0.922 125 L HN 0.155 nan 8.230 nan 0.000 0.445 126 K N -0.612 119.790 120.400 0.002 0.000 2.288 126 K HA -0.075 4.245 4.320 0.000 0.000 0.201 126 K C 2.004 178.604 176.600 0.000 0.000 1.048 126 K CA 1.136 57.426 56.287 0.005 0.000 0.956 126 K CB 0.146 32.646 32.500 0.000 0.000 0.746 126 K HN 0.413 nan 8.250 nan 0.000 0.461 127 S N -1.585 114.110 115.700 -0.008 0.000 2.575 127 S HA 0.163 4.633 4.470 0.000 0.000 0.215 127 S C 1.178 175.774 174.600 -0.007 0.000 0.966 127 S CA 0.521 58.715 58.200 -0.010 0.000 0.911 127 S CB 0.576 63.766 63.200 -0.018 0.000 0.780 127 S HN 0.488 nan 8.310 nan 0.000 0.514 128 G N 0.649 109.448 108.800 -0.002 0.000 2.259 128 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 128 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 128 G C 0.249 175.148 174.900 -0.001 0.000 1.001 128 G CA 0.125 45.228 45.100 0.005 0.000 0.627 128 G HN 1.283 nan 8.290 nan 0.000 0.501 129 T N -1.629 112.912 114.554 -0.022 0.000 2.930 129 T HA 0.912 5.262 4.350 0.000 0.000 0.290 129 T C -0.378 174.266 174.700 -0.093 0.000 1.052 129 T CA 0.245 62.319 62.100 -0.045 0.000 1.017 129 T CB 2.469 71.309 68.868 -0.048 0.000 1.137 129 T HN 1.859 nan 8.240 nan 0.000 0.511 130 A N 1.246 123.974 122.820 -0.152 0.000 2.381 130 A HA 0.726 5.046 4.320 0.000 0.000 0.299 130 A C -0.381 177.023 177.584 -0.300 0.000 1.049 130 A CA -0.829 51.029 52.037 -0.298 0.000 0.715 130 A CB 1.467 20.126 19.000 -0.570 0.000 1.222 130 A HN 0.797 nan 8.150 nan 0.000 0.428 131 S N 0.728 116.270 115.700 -0.265 0.000 2.472 131 S HA 0.660 5.130 4.470 0.000 0.000 0.303 131 S C -0.369 174.105 174.600 -0.210 0.000 1.099 131 S CA -0.553 57.520 58.200 -0.212 0.000 1.077 131 S CB 1.580 64.700 63.200 -0.133 0.000 1.031 131 S HN 0.683 nan 8.310 nan 0.000 0.487 132 V N 3.115 122.906 119.914 -0.205 0.000 2.459 132 V HA 0.567 4.687 4.120 0.000 0.000 0.295 132 V C -0.457 175.695 176.094 0.098 0.000 1.029 132 V CA -0.693 61.575 62.300 -0.053 0.000 0.874 132 V CB 1.676 33.454 31.823 -0.075 0.000 0.985 132 V HN 0.675 nan 8.190 nan 0.000 0.438 133 V N 3.342 123.462 119.914 0.345 0.000 2.495 133 V HA 0.416 4.536 4.120 0.000 0.000 0.298 133 V C -0.337 176.146 176.094 0.648 0.000 1.031 133 V CA -0.489 62.088 62.300 0.462 0.000 0.871 133 V CB 1.831 33.828 31.823 0.291 0.000 0.988 133 V HN 1.022 nan 8.190 nan 0.000 0.432 134 c N 7.154 126.117 118.600 0.605 0.000 2.298 134 c HA 0.631 5.201 4.570 0.000 0.000 0.323 134 c C -0.514 173.759 174.090 0.306 0.000 1.284 134 c CA -0.608 55.929 56.329 0.346 0.000 1.577 134 c CB 0.200 42.690 42.510 -0.034 0.000 2.249 134 c HN 0.856 nan 8.230 nan 0.000 0.497 135 L N 6.965 128.400 121.223 0.353 0.000 2.296 135 L HA 0.641 4.981 4.340 0.000 0.000 0.286 135 L C -1.324 175.745 176.870 0.331 0.000 1.023 135 L CA -0.287 54.779 54.840 0.377 0.000 0.812 135 L CB 1.403 43.763 42.059 0.501 0.000 1.223 135 L HN 0.626 nan 8.230 nan 0.000 0.421 136 L N 6.006 127.396 121.223 0.278 0.000 2.294 136 L HA 0.437 4.777 4.340 0.000 0.000 0.283 136 L C 0.279 177.414 176.870 0.442 0.000 1.015 136 L CA 0.098 55.074 54.840 0.226 0.000 0.831 136 L CB 0.994 43.064 42.059 0.019 0.000 1.217 136 L HN 0.583 nan 8.230 nan 0.000 0.420 137 N N 3.094 122.039 118.700 0.408 0.000 2.473 137 N HA 0.209 4.949 4.740 0.000 0.000 0.291 137 N C -0.694 175.009 175.510 0.321 0.000 1.083 137 N CA -0.627 52.648 53.050 0.374 0.000 0.951 137 N CB 0.796 39.526 38.487 0.405 0.000 1.164 137 N HN 0.552 nan 8.380 nan 0.000 0.480 138 N N 2.288 121.078 118.700 0.149 0.000 2.631 138 N HA -0.238 4.502 4.740 0.000 0.000 0.303 138 N C -1.279 174.298 175.510 0.110 0.000 1.241 138 N CA 1.213 54.277 53.050 0.023 0.000 0.725 138 N CB -1.129 37.380 38.487 0.036 0.000 0.989 138 N HN 0.441 nan 8.380 nan 0.000 0.548 139 F N -0.647 119.341 119.950 0.063 0.000 2.685 139 F HA 0.806 5.334 4.527 0.000 0.000 0.315 139 F C -1.083 174.854 175.800 0.229 0.000 1.126 139 F CA -1.379 56.638 58.000 0.028 0.000 0.950 139 F CB 1.474 40.365 39.000 -0.181 0.000 1.360 139 F HN 0.122 nan 8.300 nan 0.000 0.469 140 Y N 1.144 121.668 120.300 0.373 0.000 2.480 140 Y HA 0.584 5.134 4.550 0.000 0.000 0.329 140 Y C -3.027 173.175 175.900 0.503 0.000 1.127 140 Y CA -2.065 56.275 58.100 0.400 0.000 1.037 140 Y CB 2.681 41.252 38.460 0.185 0.000 1.320 140 Y HN 0.425 nan 8.280 nan 0.000 0.446 141 P HA 0.254 nan 4.420 nan 0.000 0.293 141 P C 0.288 177.555 177.300 -0.054 0.000 1.298 141 P CA -0.186 62.455 63.100 -0.765 0.000 0.757 141 P CB 0.786 32.159 31.700 -0.544 0.000 1.262 142 R N -0.306 120.041 120.500 -0.256 0.000 2.092 142 R HA -0.082 4.258 4.340 0.000 0.000 0.231 142 R C -0.062 176.270 176.300 0.054 0.000 1.119 142 R CA 1.109 57.085 56.100 -0.207 0.000 0.970 142 R CB -0.409 29.450 30.300 -0.736 0.000 0.864 142 R HN 0.481 nan 8.270 nan 0.000 0.440 143 E N 0.269 120.426 120.200 -0.072 0.000 2.480 143 E HA 0.183 4.533 4.350 0.000 0.000 0.258 143 E C -0.957 175.598 176.600 -0.075 0.000 0.984 143 E CA 0.730 57.083 56.400 -0.079 0.000 0.930 143 E CB 1.155 30.777 29.700 -0.129 0.000 0.936 143 E HN 0.393 nan 8.360 nan 0.000 0.466 144 A N 3.253 126.036 122.820 -0.062 0.000 2.565 144 A HA 0.443 4.763 4.320 0.000 0.000 0.298 144 A C -1.170 176.363 177.584 -0.086 0.000 1.062 144 A CA -0.908 51.076 52.037 -0.089 0.000 0.723 144 A CB 1.278 20.199 19.000 -0.131 0.000 1.282 144 A HN 0.403 nan 8.150 nan 0.000 0.400 145 K N 1.753 122.098 120.400 -0.092 0.000 2.185 145 K HA 0.672 4.992 4.320 0.000 0.000 0.269 145 K C -1.490 175.048 176.600 -0.102 0.000 0.987 145 K CA -0.368 55.872 56.287 -0.078 0.000 0.865 145 K CB 1.385 33.845 32.500 -0.068 0.000 1.090 145 K HN 0.495 nan 8.250 nan 0.000 0.450 146 V N 5.339 125.196 119.914 -0.096 0.000 2.409 146 V HA 0.241 4.361 4.120 0.000 0.000 0.290 146 V C -0.857 175.143 176.094 -0.156 0.000 1.017 146 V CA -0.810 61.393 62.300 -0.161 0.000 0.841 146 V CB 1.452 33.175 31.823 -0.168 0.000 1.003 146 V HN 0.803 nan 8.190 nan 0.000 0.426 147 Q N 3.326 123.013 119.800 -0.189 0.000 2.312 147 Q HA 0.505 4.845 4.340 0.000 0.000 0.263 147 Q C -1.436 174.460 176.000 -0.174 0.000 0.995 147 Q CA -0.541 55.199 55.803 -0.104 0.000 0.853 147 Q CB 2.580 31.289 28.738 -0.050 0.000 1.300 147 Q HN 0.677 nan 8.270 nan 0.000 0.448 148 W N 1.630 122.929 121.300 -0.001 0.000 2.438 148 W HA 0.413 5.073 4.660 0.000 0.000 0.324 148 W C -0.216 176.283 176.519 -0.033 0.000 1.119 148 W CA -0.472 56.874 57.345 0.002 0.000 1.221 148 W CB 1.195 30.673 29.460 0.031 0.000 1.253 148 W HN 0.303 nan 8.180 nan 0.000 0.555 149 K N 2.296 122.809 120.400 0.189 0.000 2.640 149 K HA 0.384 4.705 4.320 0.000 0.000 0.245 149 K C -1.292 175.274 176.600 -0.057 0.000 0.962 149 K CA -0.701 55.608 56.287 0.035 0.000 0.896 149 K CB 1.747 34.237 32.500 -0.017 0.000 1.147 149 K HN 0.144 nan 8.250 nan 0.000 0.445 150 V N 3.893 123.708 119.914 -0.164 0.000 2.339 150 V HA 0.058 4.178 4.120 0.000 0.000 0.261 150 V C 0.085 175.960 176.094 -0.365 0.000 1.058 150 V CA -0.273 61.759 62.300 -0.446 0.000 0.897 150 V CB 0.356 31.834 31.823 -0.576 0.000 1.052 150 V HN 0.869 nan 8.190 nan 0.000 0.480 151 D N 4.570 124.786 120.400 -0.306 0.000 2.705 151 D HA -0.212 4.428 4.640 0.000 0.000 0.240 151 D C 0.957 177.197 176.300 -0.101 0.000 1.137 151 D CA 1.110 55.017 54.000 -0.155 0.000 0.677 151 D CB -0.854 39.912 40.800 -0.057 0.000 1.049 151 D HN 0.933 nan 8.370 nan 0.000 0.427 152 N N -2.342 116.300 118.700 -0.097 0.000 2.951 152 N HA -0.262 4.478 4.740 0.000 0.000 0.218 152 N C 0.194 175.670 175.510 -0.056 0.000 0.858 152 N CA 1.603 54.615 53.050 -0.063 0.000 1.050 152 N CB -0.866 37.594 38.487 -0.045 0.000 1.012 152 N HN 0.592 nan 8.380 nan 0.000 0.611 153 A N 0.709 123.483 122.820 -0.077 0.000 2.451 153 A HA 0.372 4.692 4.320 0.000 0.000 0.266 153 A C 0.387 177.943 177.584 -0.047 0.000 1.119 153 A CA -0.139 51.859 52.037 -0.065 0.000 0.786 153 A CB 0.275 19.219 19.000 -0.094 0.000 1.061 153 A HN 0.294 nan 8.150 nan 0.000 0.503 154 L N 2.727 123.939 121.223 -0.019 0.000 2.416 154 L HA 0.200 4.540 4.340 0.000 0.000 0.272 154 L C -0.121 176.760 176.870 0.018 0.000 1.161 154 L CA 0.478 55.322 54.840 0.008 0.000 0.845 154 L CB 0.879 42.942 42.059 0.007 0.000 1.119 154 L HN 0.729 nan 8.230 nan 0.000 0.464 155 Q N 2.914 122.750 119.800 0.061 0.000 2.241 155 Q HA 0.640 4.980 4.340 0.000 0.000 0.262 155 Q C -0.677 175.365 176.000 0.070 0.000 1.014 155 Q CA -0.529 55.310 55.803 0.060 0.000 0.885 155 Q CB 2.062 30.854 28.738 0.091 0.000 1.311 155 Q HN 0.734 nan 8.270 nan 0.000 0.461 156 S N -2.714 113.014 115.700 0.047 0.000 2.578 156 S HA 0.548 5.018 4.470 0.000 0.000 0.285 156 S C 0.285 174.902 174.600 0.028 0.000 1.126 156 S CA -0.031 58.196 58.200 0.046 0.000 0.878 156 S CB 1.140 64.361 63.200 0.036 0.000 1.091 156 S HN 1.035 nan 8.310 nan 0.000 0.450 157 G N 2.435 111.253 108.800 0.030 0.000 2.205 157 G HA2 -0.305 3.655 3.960 0.000 0.000 0.261 157 G HA3 -0.305 3.655 3.960 0.000 0.000 0.261 157 G C 0.187 175.090 174.900 0.006 0.000 0.980 157 G CA 0.634 45.745 45.100 0.018 0.000 0.632 157 G HN 1.726 nan 8.290 nan 0.000 0.533 158 N N 0.042 118.739 118.700 -0.005 0.000 2.282 158 N HA 0.388 5.128 4.740 0.000 0.000 0.240 158 N C 0.201 175.669 175.510 -0.071 0.000 1.182 158 N CA 0.647 53.673 53.050 -0.039 0.000 0.874 158 N CB 0.367 38.821 38.487 -0.055 0.000 1.126 158 N HN 0.964 nan 8.380 nan 0.000 0.516 159 S N -0.926 114.764 115.700 -0.016 0.000 2.569 159 S HA 0.607 5.077 4.470 0.000 0.000 0.280 159 S C -1.041 173.598 174.600 0.066 0.000 1.111 159 S CA -0.738 57.467 58.200 0.009 0.000 0.887 159 S CB 2.379 65.644 63.200 0.107 0.000 1.095 159 S HN 0.134 nan 8.310 nan 0.000 0.476 160 Q N 0.698 120.547 119.800 0.082 0.000 2.372 160 Q HA 0.497 4.837 4.340 0.000 0.000 0.273 160 Q C -1.217 174.854 176.000 0.119 0.000 1.078 160 Q CA -0.666 55.186 55.803 0.082 0.000 0.806 160 Q CB 2.756 31.524 28.738 0.050 0.000 1.332 160 Q HN 0.767 nan 8.270 nan 0.000 0.435 161 E N 0.467 120.730 120.200 0.106 0.000 2.232 161 E HA 0.613 4.963 4.350 0.000 0.000 0.264 161 E C -1.145 175.511 176.600 0.093 0.000 0.973 161 E CA -0.549 55.920 56.400 0.114 0.000 0.849 161 E CB 2.062 31.823 29.700 0.102 0.000 1.198 161 E HN 0.307 nan 8.360 nan 0.000 0.407 162 S N 1.045 116.808 115.700 0.104 0.000 2.649 162 S HA 0.352 4.822 4.470 0.000 0.000 0.274 162 S C -1.559 173.105 174.600 0.107 0.000 1.176 162 S CA -0.655 57.599 58.200 0.090 0.000 0.988 162 S CB 0.906 64.155 63.200 0.082 0.000 1.071 162 S HN 0.208 nan 8.310 nan 0.000 0.478 163 V N 4.548 124.517 119.914 0.092 0.000 2.581 163 V HA 0.621 4.741 4.120 0.000 0.000 0.303 163 V C 0.954 177.107 176.094 0.099 0.000 1.041 163 V CA -0.519 61.841 62.300 0.101 0.000 0.907 163 V CB 1.885 33.739 31.823 0.052 0.000 0.994 163 V HN 1.000 nan 8.190 nan 0.000 0.442 164 T N 1.263 115.886 114.554 0.116 0.000 2.788 164 T HA 0.410 4.761 4.350 0.000 0.000 0.280 164 T C -0.099 174.696 174.700 0.158 0.000 0.984 164 T CA -0.725 61.440 62.100 0.109 0.000 0.972 164 T CB 0.954 69.865 68.868 0.071 0.000 1.039 164 T HN 0.563 nan 8.240 nan 0.000 0.530 165 E N 0.851 121.125 120.200 0.124 0.000 2.301 165 E HA 0.126 4.476 4.350 0.000 0.000 0.275 165 E C 0.141 176.635 176.600 -0.176 0.000 1.030 165 E CA -0.368 56.102 56.400 0.117 0.000 0.852 165 E CB 1.047 30.907 29.700 0.268 0.000 1.060 165 E HN 0.734 nan 8.360 nan 0.000 0.401 166 Q N 1.642 121.096 119.800 -0.578 0.000 2.431 166 Q HA -0.174 4.166 4.340 0.000 0.000 0.349 166 Q C -0.579 174.975 176.000 -0.743 0.000 1.119 166 Q CA 0.609 55.751 55.803 -1.102 0.000 1.065 166 Q CB 0.351 28.261 28.738 -1.382 0.000 1.149 166 Q HN 0.343 nan 8.270 nan 0.000 0.403 167 D N 0.892 120.987 120.400 -0.508 0.000 2.389 167 D HA 0.016 4.656 4.640 0.000 0.000 0.247 167 D C 0.672 176.879 176.300 -0.154 0.000 1.128 167 D CA 0.461 54.315 54.000 -0.243 0.000 0.884 167 D CB 0.886 41.574 40.800 -0.187 0.000 1.194 167 D HN 0.566 nan 8.370 nan 0.000 0.441 168 S N 2.190 117.886 115.700 -0.007 0.000 2.603 168 S HA -0.044 4.426 4.470 0.000 0.000 0.229 168 S C 1.308 175.923 174.600 0.026 0.000 0.972 168 S CA 0.484 58.728 58.200 0.074 0.000 0.935 168 S CB 0.136 63.411 63.200 0.124 0.000 0.769 168 S HN 0.333 nan 8.310 nan 0.000 0.536 169 K N 1.567 121.955 120.400 -0.019 0.000 2.312 169 K HA 0.155 4.475 4.320 0.000 0.000 0.206 169 K C 1.060 177.631 176.600 -0.048 0.000 1.121 169 K CA 1.181 57.456 56.287 -0.021 0.000 0.923 169 K CB 0.028 32.519 32.500 -0.015 0.000 1.162 169 K HN 0.471 nan 8.250 nan 0.000 0.478 170 D N -1.184 119.170 120.400 -0.078 0.000 2.398 170 D HA 0.133 4.773 4.640 0.000 0.000 0.210 170 D C -0.503 175.704 176.300 -0.155 0.000 1.094 170 D CA 0.023 53.965 54.000 -0.096 0.000 0.839 170 D CB 0.365 41.119 40.800 -0.077 0.000 0.963 170 D HN -0.068 nan 8.370 nan 0.000 0.506 171 S N -0.547 115.034 115.700 -0.197 0.000 3.587 171 S HA -0.177 4.293 4.470 0.000 0.000 0.337 171 S C 0.494 174.867 174.600 -0.378 0.000 1.119 171 S CA 1.051 59.072 58.200 -0.298 0.000 0.976 171 S CB -2.457 60.589 63.200 -0.257 0.000 0.922 171 S HN 0.847 nan 8.310 nan 0.000 0.503 172 T N -1.675 112.660 114.554 -0.365 0.000 2.937 172 T HA 0.794 5.144 4.350 0.000 0.000 0.283 172 T C -0.416 173.909 174.700 -0.625 0.000 1.012 172 T CA -0.662 61.225 62.100 -0.354 0.000 0.997 172 T CB 1.187 69.942 68.868 -0.189 0.000 1.136 172 T HN 0.134 nan 8.240 nan 0.000 0.551 173 Y N -0.851 119.173 120.300 -0.460 0.000 2.598 173 Y HA 0.709 5.259 4.550 0.000 0.000 0.340 173 Y C 0.360 175.728 175.900 -0.885 0.000 1.038 173 Y CA -1.006 56.717 58.100 -0.628 0.000 1.100 173 Y CB 2.654 40.692 38.460 -0.703 0.000 1.281 173 Y HN 0.769 nan 8.280 nan 0.000 0.488 174 S N 1.623 117.167 115.700 -0.261 0.000 2.548 174 S HA 0.639 5.109 4.470 0.000 0.000 0.276 174 S C -1.730 173.021 174.600 0.250 0.000 1.129 174 S CA -0.674 57.547 58.200 0.036 0.000 0.931 174 S CB 1.285 64.537 63.200 0.087 0.000 1.068 174 S HN 0.579 nan 8.310 nan 0.000 0.480 175 L N 3.124 124.645 121.223 0.496 0.000 2.354 175 L HA 0.888 5.228 4.340 0.000 0.000 0.269 175 L C -0.690 176.333 176.870 0.255 0.000 1.005 175 L CA -0.301 54.749 54.840 0.351 0.000 0.819 175 L CB 1.945 44.242 42.059 0.395 0.000 1.311 175 L HN 0.732 nan 8.230 nan 0.000 0.423 176 S N 1.879 117.699 115.700 0.199 0.000 2.532 176 S HA 0.645 5.115 4.470 0.000 0.000 0.299 176 S C -0.862 173.859 174.600 0.201 0.000 1.105 176 S CA -0.590 57.729 58.200 0.198 0.000 1.018 176 S CB 1.779 65.078 63.200 0.165 0.000 1.021 176 S HN 0.658 nan 8.310 nan 0.000 0.483 177 S N 1.839 117.698 115.700 0.264 0.000 2.502 177 S HA 0.718 5.188 4.470 0.000 0.000 0.304 177 S C -0.949 173.928 174.600 0.462 0.000 1.097 177 S CA -0.401 58.011 58.200 0.353 0.000 1.045 177 S CB 1.210 64.647 63.200 0.395 0.000 1.019 177 S HN 0.815 nan 8.310 nan 0.000 0.481 178 T N 5.225 119.957 114.554 0.296 0.000 2.833 178 T HA 0.370 4.720 4.350 0.000 0.000 0.297 178 T C -0.777 173.855 174.700 -0.114 0.000 1.015 178 T CA -0.389 61.785 62.100 0.125 0.000 0.963 178 T CB 0.830 69.732 68.868 0.057 0.000 0.955 178 T HN 0.545 nan 8.240 nan 0.000 0.449 179 L N 4.423 125.343 121.223 -0.504 0.000 2.290 179 L HA 0.548 4.888 4.340 0.000 0.000 0.284 179 L C -0.106 176.526 176.870 -0.397 0.000 1.078 179 L CA 0.446 54.835 54.840 -0.751 0.000 0.815 179 L CB 0.646 41.784 42.059 -1.535 0.000 1.162 179 L HN 0.564 nan 8.230 nan 0.000 0.435 180 T N 6.487 120.888 114.554 -0.254 0.000 2.807 180 T HA 0.720 5.070 4.350 0.000 0.000 0.279 180 T C -0.272 174.356 174.700 -0.120 0.000 0.993 180 T CA -0.435 61.566 62.100 -0.165 0.000 0.970 180 T CB 1.077 69.882 68.868 -0.106 0.000 0.950 180 T HN 0.501 nan 8.240 nan 0.000 0.441 181 L N 1.246 122.408 121.223 -0.103 0.000 2.510 181 L HA 0.692 5.032 4.340 0.000 0.000 0.252 181 L C 0.046 176.910 176.870 -0.010 0.000 1.091 181 L CA -1.298 53.525 54.840 -0.028 0.000 0.888 181 L CB 2.147 44.230 42.059 0.040 0.000 1.507 181 L HN 0.710 nan 8.230 nan 0.000 0.407 182 S N -1.138 114.590 115.700 0.047 0.000 2.617 182 S HA 0.297 4.767 4.470 0.000 0.000 0.283 182 S C 0.614 175.278 174.600 0.107 0.000 1.189 182 S CA -0.622 57.609 58.200 0.052 0.000 1.036 182 S CB 1.938 65.170 63.200 0.054 0.000 1.014 182 S HN 0.707 nan 8.310 nan 0.000 0.522 183 K N 1.273 121.726 120.400 0.088 0.000 2.059 183 K HA -0.226 4.094 4.320 0.000 0.000 0.212 183 K C 2.146 178.846 176.600 0.166 0.000 1.050 183 K CA 1.767 58.136 56.287 0.138 0.000 0.927 183 K CB -0.933 31.618 32.500 0.085 0.000 0.714 183 K HN 0.799 nan 8.250 nan 0.000 0.447 184 A N 1.756 124.642 122.820 0.111 0.000 1.841 184 A HA -0.222 4.098 4.320 0.000 0.000 0.216 184 A C 1.843 179.503 177.584 0.127 0.000 1.199 184 A CA 2.090 54.183 52.037 0.093 0.000 0.621 184 A CB -0.879 18.159 19.000 0.063 0.000 0.835 184 A HN 0.443 nan 8.150 nan 0.000 0.445 185 D N -1.773 118.719 120.400 0.152 0.000 2.190 185 D HA -0.187 4.454 4.640 0.000 0.000 0.200 185 D C 1.610 178.115 176.300 0.341 0.000 0.992 185 D CA 1.728 55.857 54.000 0.216 0.000 0.854 185 D CB -0.289 40.621 40.800 0.183 0.000 0.936 185 D HN 0.615 nan 8.370 nan 0.000 0.462 186 Y N 1.564 121.966 120.300 0.169 0.000 2.373 186 Y HA -0.050 4.500 4.550 0.000 0.000 0.293 186 Y C 1.577 177.614 175.900 0.229 0.000 1.129 186 Y CA 1.067 59.288 58.100 0.202 0.000 1.226 186 Y CB 0.134 38.624 38.460 0.049 0.000 1.000 186 Y HN -0.068 nan 8.280 nan 0.000 0.549 187 E N -0.000 120.225 120.200 0.041 0.000 2.474 187 E HA -0.013 4.337 4.350 0.000 0.000 0.195 187 E C 1.207 177.775 176.600 -0.053 0.000 1.039 187 E CA 0.229 56.583 56.400 -0.076 0.000 0.881 187 E CB 0.126 29.818 29.700 -0.014 0.000 0.970 187 E HN 0.590 nan 8.360 nan 0.000 0.486 188 K N -0.352 120.026 120.400 -0.036 0.000 2.358 188 K HA 0.156 4.477 4.320 0.000 0.000 0.197 188 K C -0.016 176.316 176.600 -0.447 0.000 1.025 188 K CA 0.109 56.272 56.287 -0.207 0.000 1.104 188 K CB 0.264 32.625 32.500 -0.232 0.000 0.855 188 K HN 0.027 nan 8.250 nan 0.000 0.531 189 H N -0.476 118.590 119.070 -0.008 0.000 2.865 189 H HA 0.324 4.880 4.556 0.000 0.000 0.372 189 H C -0.317 174.999 175.328 -0.021 0.000 1.173 189 H CA -1.066 54.943 56.048 -0.064 0.000 1.147 189 H CB 2.142 31.800 29.762 -0.173 0.000 1.805 189 H HN -0.126 nan 8.280 nan 0.000 0.553 190 K N 0.169 120.594 120.400 0.042 0.000 2.325 190 K HA 0.218 4.539 4.320 0.000 0.000 0.203 190 K C -0.294 176.338 176.600 0.054 0.000 1.128 190 K CA 0.126 56.455 56.287 0.070 0.000 0.931 190 K CB 0.697 33.211 32.500 0.024 0.000 1.125 190 K HN 0.165 nan 8.250 nan 0.000 0.487 191 V N 2.707 122.539 119.914 -0.135 0.000 2.406 191 V HA 0.264 4.384 4.120 0.000 0.000 0.272 191 V C -1.216 174.599 176.094 -0.466 0.000 1.043 191 V CA -0.515 61.670 62.300 -0.191 0.000 0.915 191 V CB 0.291 32.031 31.823 -0.138 0.000 0.988 191 V HN 0.144 nan 8.190 nan 0.000 0.466 192 Y N 3.218 123.302 120.300 -0.360 0.000 2.332 192 Y HA 0.735 5.285 4.550 0.000 0.000 0.326 192 Y C 0.309 176.053 175.900 -0.260 0.000 0.978 192 Y CA -0.380 57.525 58.100 -0.325 0.000 1.205 192 Y CB 1.887 40.025 38.460 -0.537 0.000 1.131 192 Y HN 0.738 nan 8.280 nan 0.000 0.462 193 A N 1.559 124.409 122.820 0.051 0.000 2.386 193 A HA 0.794 5.114 4.320 0.000 0.000 0.308 193 A C -1.345 176.227 177.584 -0.020 0.000 1.128 193 A CA -0.762 51.285 52.037 0.017 0.000 0.789 193 A CB 1.373 20.346 19.000 -0.046 0.000 1.325 193 A HN 0.808 nan 8.150 nan 0.000 0.437 194 c N 0.852 119.333 118.600 -0.199 0.000 2.346 194 c HA 0.702 5.272 4.570 0.000 0.000 0.326 194 c C -0.509 173.384 174.090 -0.328 0.000 1.224 194 c CA -0.344 55.680 56.329 -0.508 0.000 1.408 194 c CB -0.076 42.035 42.510 -0.665 0.000 2.089 194 c HN 0.906 nan 8.230 nan 0.000 0.456 195 E N 4.652 124.666 120.200 -0.311 0.000 2.129 195 E HA 0.594 4.944 4.350 0.000 0.000 0.268 195 E C -1.256 175.222 176.600 -0.203 0.000 0.900 195 E CA -0.328 55.949 56.400 -0.205 0.000 0.755 195 E CB 1.399 31.014 29.700 -0.142 0.000 1.117 195 E HN 0.640 nan 8.360 nan 0.000 0.410 196 V N 3.967 123.773 119.914 -0.180 0.000 2.398 196 V HA 0.333 4.453 4.120 0.000 0.000 0.286 196 V C -0.024 176.000 176.094 -0.117 0.000 1.026 196 V CA -0.564 61.636 62.300 -0.166 0.000 0.868 196 V CB 1.808 33.513 31.823 -0.196 0.000 0.982 196 V HN 0.698 nan 8.190 nan 0.000 0.443 197 T N 4.944 119.440 114.554 -0.097 0.000 2.786 197 T HA 0.489 4.839 4.350 0.000 0.000 0.283 197 T C -0.792 173.886 174.700 -0.037 0.000 0.992 197 T CA -0.230 61.831 62.100 -0.065 0.000 0.954 197 T CB 0.248 69.074 68.868 -0.070 0.000 0.934 197 T HN 0.756 nan 8.240 nan 0.000 0.440 198 H N 1.886 120.882 119.070 -0.122 0.000 2.961 198 H HA 0.277 4.833 4.556 0.000 0.000 0.371 198 H C 0.630 175.919 175.328 -0.066 0.000 1.190 198 H CA -0.510 55.466 56.048 -0.119 0.000 1.138 198 H CB 2.133 31.791 29.762 -0.174 0.000 1.816 198 H HN 0.628 nan 8.280 nan 0.000 0.551 199 Q N 2.104 121.625 119.800 -0.466 0.000 2.135 199 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 199 Q C 1.380 177.440 176.000 0.100 0.000 0.981 199 Q CA 1.934 57.637 55.803 -0.166 0.000 0.856 199 Q CB -0.226 28.366 28.738 -0.242 0.000 0.902 199 Q HN 0.841 nan 8.270 nan 0.000 0.425 200 G N -0.283 108.778 108.800 0.435 0.000 2.848 200 G HA2 0.046 4.006 3.960 0.000 0.000 0.208 200 G HA3 0.046 4.006 3.960 0.000 0.000 0.208 200 G C 0.034 175.014 174.900 0.133 0.000 1.152 200 G CA -0.133 45.126 45.100 0.265 0.000 0.789 200 G HN 0.114 nan 8.290 nan 0.000 0.531 201 L N 1.703 122.999 121.223 0.121 0.000 2.280 201 L HA 0.310 4.650 4.340 0.000 0.000 0.287 201 L C 1.614 178.495 176.870 0.018 0.000 1.023 201 L CA -0.525 54.339 54.840 0.040 0.000 0.819 201 L CB 1.455 43.526 42.059 0.018 0.000 1.212 201 L HN 0.126 nan 8.230 nan 0.000 0.420 202 S N 0.915 116.619 115.700 0.007 0.000 2.474 202 S HA 0.011 4.481 4.470 0.000 0.000 0.235 202 S C 0.791 175.384 174.600 -0.011 0.000 0.997 202 S CA 0.631 58.830 58.200 -0.001 0.000 0.949 202 S CB -0.032 63.167 63.200 -0.002 0.000 0.766 202 S HN 0.575 nan 8.310 nan 0.000 0.517 203 S N 0.963 116.652 115.700 -0.018 0.000 2.543 203 S HA 0.556 5.026 4.470 0.000 0.000 0.273 203 S C -3.287 171.291 174.600 -0.036 0.000 1.152 203 S CA -1.340 56.844 58.200 -0.026 0.000 0.910 203 S CB 1.032 64.216 63.200 -0.026 0.000 1.105 203 S HN 0.009 nan 8.310 nan 0.000 0.465 204 P HA 0.120 nan 4.420 nan 0.000 0.261 204 P C -1.020 176.239 177.300 -0.068 0.000 1.173 204 P CA -0.125 62.940 63.100 -0.059 0.000 0.760 204 P CB 0.349 32.013 31.700 -0.059 0.000 0.783 205 V N 4.024 123.887 119.914 -0.086 0.000 2.612 205 V HA 0.486 4.606 4.120 0.000 0.000 0.301 205 V C 0.401 176.428 176.094 -0.112 0.000 1.046 205 V CA -0.086 62.156 62.300 -0.096 0.000 0.946 205 V CB 1.980 33.736 31.823 -0.112 0.000 1.003 205 V HN 0.508 nan 8.190 nan 0.000 0.459 206 T N 4.101 118.594 114.554 -0.101 0.000 2.886 206 T HA 0.521 4.871 4.350 0.000 0.000 0.292 206 T C -0.795 173.850 174.700 -0.092 0.000 1.012 206 T CA -0.842 61.195 62.100 -0.105 0.000 0.982 206 T CB 1.609 70.427 68.868 -0.083 0.000 1.018 206 T HN 0.434 nan 8.240 nan 0.000 0.451 207 K N 2.204 122.549 120.400 -0.093 0.000 2.397 207 K HA 0.780 5.100 4.320 0.000 0.000 0.253 207 K C -0.626 175.976 176.600 0.003 0.000 0.932 207 K CA -0.642 55.615 56.287 -0.050 0.000 0.795 207 K CB 2.201 34.659 32.500 -0.070 0.000 1.159 207 K HN 0.886 nan 8.250 nan 0.000 0.424 208 S N 1.141 116.872 115.700 0.052 0.000 2.671 208 S HA 0.835 5.305 4.470 0.000 0.000 0.277 208 S C -0.927 173.787 174.600 0.191 0.000 1.165 208 S CA -0.911 57.329 58.200 0.067 0.000 0.822 208 S CB 1.386 64.573 63.200 -0.023 0.000 1.150 208 S HN 0.485 nan 8.310 nan 0.000 0.479 209 F N -1.329 118.708 119.950 0.146 0.000 2.686 209 F HA 0.731 5.258 4.527 0.000 0.000 0.311 209 F C -1.637 174.269 175.800 0.177 0.000 1.128 209 F CA -1.073 57.009 58.000 0.136 0.000 0.946 209 F CB 0.957 40.037 39.000 0.133 0.000 1.336 209 F HN 0.501 nan 8.300 nan 0.000 0.457 210 N N 1.587 120.512 118.700 0.374 0.000 2.392 210 N HA 0.259 4.999 4.740 0.000 0.000 0.283 210 N C -0.995 174.743 175.510 0.380 0.000 1.003 210 N CA -0.715 52.492 53.050 0.261 0.000 0.892 210 N CB 2.272 40.849 38.487 0.151 0.000 1.193 210 N HN 0.761 nan 8.380 nan 0.000 0.487 211 R N 1.265 121.976 120.500 0.351 0.000 2.513 211 R HA 0.092 4.432 4.340 0.000 0.000 0.333 211 R C 0.886 177.275 176.300 0.149 0.000 0.925 211 R CA 1.418 57.673 56.100 0.259 0.000 1.072 211 R CB -0.525 29.794 30.300 0.031 0.000 0.914 211 R HN 0.885 nan 8.270 nan 0.000 0.408 212 G N 3.128 112.017 108.800 0.147 0.000 2.612 212 G HA2 -0.229 3.731 3.960 0.000 0.000 0.200 212 G HA3 -0.229 3.731 3.960 0.000 0.000 0.200 212 G C -0.018 174.934 174.900 0.086 0.000 1.053 212 G CA -0.119 45.037 45.100 0.092 0.000 0.707 212 G HN 0.603 nan 8.290 nan 0.000 0.497 213 E N 0.267 120.532 120.200 0.108 0.000 2.416 213 E HA 0.455 4.805 4.350 0.000 0.000 0.254 213 E C 0.553 177.196 176.600 0.072 0.000 1.241 213 E CA 0.228 56.681 56.400 0.089 0.000 0.969 213 E CB 0.483 30.247 29.700 0.106 0.000 0.999 213 E HN 0.496 nan 8.360 nan 0.000 0.481 214 C N 0.000 119.334 119.300 0.056 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.041 59.018 0.039 0.000 1.963 214 C CB 0.000 27.759 27.740 0.032 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568