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 2fjf_1_Q DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYTTPPTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN R 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 0.000 176.311 176.300 0.019 0.000 2.045 1 D CA 0.000 54.010 54.000 0.016 0.000 0.868 1 D CB 0.000 40.809 40.800 0.014 0.000 0.688 2 I N 2.523 123.103 120.570 0.017 0.000 2.471 2 I HA 0.138 4.308 4.170 -0.000 0.000 0.286 2 I C 0.560 176.684 176.117 0.013 0.000 1.079 2 I CA 0.134 61.445 61.300 0.018 0.000 1.398 2 I CB 0.891 38.903 38.000 0.020 0.000 1.403 2 I HN 0.259 nan 8.210 nan 0.000 0.530 3 Q N 6.507 126.320 119.800 0.021 0.000 2.257 3 Q HA 0.450 4.790 4.340 -0.000 0.000 0.255 3 Q C -1.038 174.978 176.000 0.026 0.000 0.920 3 Q CA -0.824 54.995 55.803 0.028 0.000 0.927 3 Q CB 1.503 30.262 28.738 0.035 0.000 1.229 3 Q HN 0.467 nan 8.270 nan 0.000 0.433 4 M N 2.563 122.180 119.600 0.028 0.000 2.294 4 M HA 0.383 4.863 4.480 -0.000 0.000 0.335 4 M C -0.779 175.557 176.300 0.059 0.000 1.079 4 M CA -0.481 54.835 55.300 0.026 0.000 0.982 4 M CB 1.427 34.015 32.600 -0.019 0.000 1.651 4 M HN 0.407 nan 8.290 nan 0.000 0.437 5 T N 2.269 116.866 114.554 0.072 0.000 2.840 5 T HA 0.534 4.884 4.350 -0.000 0.000 0.287 5 T C -0.213 174.553 174.700 0.110 0.000 0.991 5 T CA -0.754 61.398 62.100 0.087 0.000 0.964 5 T CB 1.867 70.781 68.868 0.076 0.000 0.954 5 T HN 0.511 nan 8.240 nan 0.000 0.438 6 Q N 1.337 121.211 119.800 0.123 0.000 2.222 6 Q HA 0.698 5.038 4.340 -0.000 0.000 0.252 6 Q C -0.597 175.487 176.000 0.140 0.000 0.926 6 Q CA -0.659 55.241 55.803 0.162 0.000 0.899 6 Q CB 1.669 30.518 28.738 0.184 0.000 1.250 6 Q HN 0.588 nan 8.270 nan 0.000 0.441 7 S N 2.090 117.881 115.700 0.152 0.000 2.571 7 S HA 0.585 5.055 4.470 -0.000 0.000 0.284 7 S C -2.495 172.166 174.600 0.103 0.000 1.128 7 S CA -1.187 57.080 58.200 0.111 0.000 0.970 7 S CB 1.449 64.705 63.200 0.092 0.000 1.039 7 S HN 0.424 nan 8.310 nan 0.000 0.485 8 P HA 0.462 nan 4.420 nan 0.000 0.310 8 P C 0.403 177.754 177.300 0.086 0.000 1.309 8 P CA -0.519 62.627 63.100 0.077 0.000 0.769 8 P CB 0.575 32.313 31.700 0.063 0.000 1.327 9 S N -1.248 114.496 115.700 0.074 0.000 2.402 9 S HA 0.003 4.473 4.470 -0.000 0.000 0.229 9 S C 0.868 175.514 174.600 0.077 0.000 1.021 9 S CA 1.245 59.489 58.200 0.072 0.000 0.974 9 S CB -0.477 62.758 63.200 0.060 0.000 0.800 9 S HN 0.743 nan 8.310 nan 0.000 0.484 10 S N 0.018 115.766 115.700 0.080 0.000 2.552 10 S HA 0.656 5.126 4.470 -0.000 0.000 0.272 10 S C -1.300 173.360 174.600 0.100 0.000 1.150 10 S CA -1.272 56.987 58.200 0.098 0.000 0.849 10 S CB 1.547 64.806 63.200 0.099 0.000 1.113 10 S HN 0.239 nan 8.310 nan 0.000 0.458 11 L N -1.142 120.155 121.223 0.123 0.000 2.370 11 L HA 0.986 5.326 4.340 -0.000 0.000 0.266 11 L C -0.630 176.340 176.870 0.168 0.000 1.002 11 L CA -0.717 54.196 54.840 0.121 0.000 0.818 11 L CB 2.070 44.186 42.059 0.095 0.000 1.325 11 L HN 0.585 nan 8.230 nan 0.000 0.418 12 S N 1.120 116.922 115.700 0.169 0.000 2.437 12 S HA 0.938 5.408 4.470 -0.000 0.000 0.305 12 S C -0.251 174.464 174.600 0.192 0.000 1.109 12 S CA -0.176 58.154 58.200 0.218 0.000 1.099 12 S CB 1.352 64.711 63.200 0.265 0.000 1.004 12 S HN 1.079 nan 8.310 nan 0.000 0.475 13 A N 2.541 125.507 122.820 0.243 0.000 2.569 13 A HA 0.896 5.216 4.320 -0.000 0.000 0.290 13 A C -0.621 177.122 177.584 0.265 0.000 1.136 13 A CA -0.755 51.403 52.037 0.201 0.000 0.710 13 A CB 1.386 20.468 19.000 0.137 0.000 1.303 13 A HN 0.603 nan 8.150 nan 0.000 0.413 14 S N -0.586 115.217 115.700 0.172 0.000 2.578 14 S HA 0.546 5.016 4.470 -0.000 0.000 0.301 14 S C -0.168 174.521 174.600 0.148 0.000 1.091 14 S CA -0.568 57.734 58.200 0.170 0.000 1.032 14 S CB 1.624 64.868 63.200 0.074 0.000 1.064 14 S HN 0.750 nan 8.310 nan 0.000 0.508 15 V N 2.392 122.408 119.914 0.170 0.000 2.584 15 V HA 0.315 4.434 4.120 -0.000 0.000 0.303 15 V C 1.493 177.596 176.094 0.014 0.000 1.035 15 V CA 1.929 64.275 62.300 0.077 0.000 1.172 15 V CB -0.109 31.771 31.823 0.095 0.000 0.896 15 V HN 1.314 nan 8.190 nan 0.000 0.486 16 G N 4.088 112.868 108.800 -0.034 0.000 2.254 16 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.225 16 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.225 16 G C -0.022 174.845 174.900 -0.056 0.000 1.003 16 G CA 0.057 45.130 45.100 -0.045 0.000 0.622 16 G HN 0.694 nan 8.290 nan 0.000 0.507 17 D N 0.768 121.140 120.400 -0.046 0.000 2.423 17 D HA 0.451 5.091 4.640 -0.000 0.000 0.238 17 D C 1.038 177.283 176.300 -0.091 0.000 1.142 17 D CA 0.137 54.108 54.000 -0.049 0.000 0.884 17 D CB 0.456 41.245 40.800 -0.019 0.000 1.199 17 D HN 0.675 nan 8.370 nan 0.000 0.438 18 R N 1.090 121.538 120.500 -0.086 0.000 2.297 18 R HA 0.528 4.868 4.340 -0.000 0.000 0.308 18 R C -1.548 174.686 176.300 -0.110 0.000 1.029 18 R CA -0.587 55.445 56.100 -0.114 0.000 0.929 18 R CB 0.751 30.992 30.300 -0.099 0.000 1.046 18 R HN 0.165 nan 8.270 nan 0.000 0.461 19 V N 3.337 123.161 119.914 -0.150 0.000 2.656 19 V HA 0.430 4.550 4.120 -0.000 0.000 0.307 19 V C -0.641 175.350 176.094 -0.171 0.000 1.051 19 V CA -0.633 61.580 62.300 -0.144 0.000 0.893 19 V CB 2.434 34.154 31.823 -0.171 0.000 0.999 19 V HN 0.947 nan 8.190 nan 0.000 0.426 20 T N 5.780 120.254 114.554 -0.133 0.000 2.965 20 T HA 0.626 4.976 4.350 -0.000 0.000 0.306 20 T C -0.613 174.021 174.700 -0.110 0.000 0.991 20 T CA -0.126 61.889 62.100 -0.142 0.000 1.001 20 T CB 0.869 69.677 68.868 -0.100 0.000 0.984 20 T HN 0.348 nan 8.240 nan 0.000 0.446 21 I N 3.383 123.852 120.570 -0.168 0.000 2.377 21 I HA 0.469 4.639 4.170 -0.000 0.000 0.293 21 I C 1.021 177.146 176.117 0.013 0.000 0.987 21 I CA -0.525 60.736 61.300 -0.064 0.000 1.185 21 I CB 1.929 39.881 38.000 -0.080 0.000 1.341 21 I HN 0.629 nan 8.210 nan 0.000 0.455 22 T N 2.214 116.859 114.554 0.152 0.000 2.923 22 T HA 0.682 5.032 4.350 -0.000 0.000 0.281 22 T C -0.628 174.314 174.700 0.405 0.000 0.995 22 T CA -0.703 61.549 62.100 0.253 0.000 0.985 22 T CB 1.825 70.782 68.868 0.150 0.000 1.114 22 T HN 0.741 nan 8.240 nan 0.000 0.548 23 c N 1.395 120.234 118.600 0.399 0.000 2.931 23 c HA 0.771 5.341 4.570 -0.000 0.000 0.370 23 c C -1.005 173.252 174.090 0.279 0.000 1.071 23 c CA -0.667 55.851 56.329 0.314 0.000 1.266 23 c CB 0.738 43.398 42.510 0.251 0.000 1.691 23 c HN 1.249 nan 8.230 nan 0.000 0.511 24 R N 4.083 124.694 120.500 0.185 0.000 2.451 24 R HA 0.726 5.066 4.340 -0.000 0.000 0.307 24 R C -0.301 176.075 176.300 0.127 0.000 0.965 24 R CA -0.045 56.154 56.100 0.165 0.000 0.865 24 R CB 1.549 31.916 30.300 0.112 0.000 1.174 24 R HN 1.017 nan 8.270 nan 0.000 0.455 25 A N 2.210 125.122 122.820 0.153 0.000 2.354 25 A HA 0.221 4.541 4.320 -0.000 0.000 0.269 25 A C 1.080 178.707 177.584 0.071 0.000 1.109 25 A CA -0.023 52.071 52.037 0.095 0.000 0.800 25 A CB 0.993 20.060 19.000 0.111 0.000 1.045 25 A HN 0.968 nan 8.150 nan 0.000 0.489 26 S N 1.270 116.999 115.700 0.049 0.000 2.453 26 S HA -0.007 4.463 4.470 -0.000 0.000 0.231 26 S C 0.570 175.192 174.600 0.038 0.000 1.005 26 S CA 1.133 59.358 58.200 0.041 0.000 0.949 26 S CB -0.388 62.833 63.200 0.035 0.000 0.774 26 S HN 0.829 nan 8.310 nan 0.000 0.510 27 Q N -0.287 119.536 119.800 0.039 0.000 2.553 27 Q HA 0.500 4.840 4.340 -0.000 0.000 0.293 27 Q C -1.821 174.196 176.000 0.028 0.000 1.038 27 Q CA -1.178 54.646 55.803 0.034 0.000 0.777 27 Q CB 0.489 29.250 28.738 0.038 0.000 1.487 27 Q HN -0.012 nan 8.270 nan 0.000 0.426 28 D N 1.175 121.579 120.400 0.006 0.000 2.488 28 D HA 0.099 4.739 4.640 -0.000 0.000 0.238 28 D C 0.269 176.482 176.300 -0.146 0.000 1.138 28 D CA 0.444 54.422 54.000 -0.037 0.000 0.873 28 D CB 1.490 42.258 40.800 -0.054 0.000 1.183 28 D HN 0.479 nan 8.370 nan 0.000 0.458 29 V N -0.378 119.423 119.914 -0.190 0.000 2.925 29 V HA 0.232 4.352 4.120 -0.000 0.000 0.361 29 V C 0.772 176.522 176.094 -0.574 0.000 1.361 29 V CA -0.145 61.876 62.300 -0.465 0.000 1.184 29 V CB 0.145 31.877 31.823 -0.152 0.000 1.245 29 V HN 0.656 nan 8.190 nan 0.000 0.575 30 S N 2.350 117.767 115.700 -0.471 0.000 4.054 30 S HA -0.315 4.155 4.470 -0.000 0.000 0.618 30 S C 1.239 175.898 174.600 0.097 0.000 2.026 30 S CA 3.051 61.134 58.200 -0.196 0.000 4.205 30 S CB -1.484 61.586 63.200 -0.217 0.000 0.233 30 S HN 2.052 nan 8.310 nan 0.000 0.612 31 T N -0.697 113.939 114.554 0.137 0.000 3.228 31 T HA 0.718 5.068 4.350 -0.000 0.000 0.278 31 T C 0.045 174.830 174.700 0.141 0.000 1.014 31 T CA 0.684 62.940 62.100 0.260 0.000 0.904 31 T CB 0.573 69.588 68.868 0.245 0.000 1.110 31 T HN 1.250 nan 8.240 nan 0.000 0.541 32 A N 1.448 124.305 122.820 0.062 0.000 3.077 32 A HA 0.621 4.941 4.320 -0.000 0.000 0.255 32 A C 0.045 177.553 177.584 -0.126 0.000 1.728 32 A CA -0.350 51.717 52.037 0.049 0.000 1.383 32 A CB -0.670 18.451 19.000 0.201 0.000 1.097 32 A HN 0.447 nan 8.150 nan 0.000 0.634 33 V N 0.403 120.183 119.914 -0.224 0.000 2.735 33 V HA 0.759 4.879 4.120 -0.000 0.000 0.310 33 V C 0.229 176.186 176.094 -0.228 0.000 1.061 33 V CA -0.270 61.778 62.300 -0.420 0.000 0.913 33 V CB 1.786 33.027 31.823 -0.969 0.000 1.005 33 V HN 0.771 nan 8.190 nan 0.000 0.428 34 A N 3.520 126.169 122.820 -0.284 0.000 2.374 34 A HA 0.890 5.210 4.320 -0.000 0.000 0.317 34 A C -1.790 175.561 177.584 -0.388 0.000 1.094 34 A CA -0.538 51.359 52.037 -0.234 0.000 0.765 34 A CB 1.103 19.963 19.000 -0.234 0.000 1.268 34 A HN 0.781 nan 8.150 nan 0.000 0.438 35 W N 0.391 121.542 121.300 -0.247 0.000 2.573 35 W HA 0.681 5.341 4.660 -0.000 0.000 0.326 35 W C -0.960 175.393 176.519 -0.276 0.000 1.049 35 W CA 0.155 57.448 57.345 -0.088 0.000 1.220 35 W CB 1.374 30.851 29.460 0.028 0.000 1.373 35 W HN 0.627 nan 8.180 nan 0.000 0.507 36 Y N 0.653 121.215 120.300 0.436 0.000 2.570 36 Y HA 0.421 4.971 4.550 -0.000 0.000 0.345 36 Y C -0.179 175.927 175.900 0.344 0.000 1.014 36 Y CA -1.477 56.813 58.100 0.317 0.000 1.063 36 Y CB 2.101 40.721 38.460 0.267 0.000 1.272 36 Y HN 0.315 nan 8.280 nan 0.000 0.477 37 Q N 2.194 122.174 119.800 0.299 0.000 2.353 37 Q HA 0.413 4.753 4.340 -0.000 0.000 0.268 37 Q C -1.681 174.339 176.000 0.033 0.000 1.045 37 Q CA -0.845 54.930 55.803 -0.046 0.000 0.811 37 Q CB 2.197 30.835 28.738 -0.167 0.000 1.305 37 Q HN 0.798 nan 8.270 nan 0.000 0.447 38 Q N 3.311 123.106 119.800 -0.008 0.000 2.321 38 Q HA 0.404 4.744 4.340 -0.000 0.000 0.270 38 Q C -1.570 174.429 176.000 -0.002 0.000 1.032 38 Q CA -0.538 55.299 55.803 0.058 0.000 0.784 38 Q CB 1.830 30.687 28.738 0.198 0.000 1.264 38 Q HN 0.562 nan 8.270 nan 0.000 0.448 39 K N 3.379 123.783 120.400 0.008 0.000 2.156 39 K HA 0.515 4.835 4.320 -0.000 0.000 0.250 39 K C -2.504 174.111 176.600 0.026 0.000 0.955 39 K CA -2.052 54.244 56.287 0.016 0.000 0.855 39 K CB 1.328 33.842 32.500 0.022 0.000 1.101 39 K HN 0.409 nan 8.250 nan 0.000 0.434 40 P HA -0.040 nan 4.420 nan 0.000 0.264 40 P C 0.264 177.575 177.300 0.019 0.000 1.183 40 P CA 0.846 63.963 63.100 0.028 0.000 0.763 40 P CB 0.425 32.143 31.700 0.030 0.000 0.807 41 G N 1.287 110.094 108.800 0.012 0.000 2.155 41 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 41 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 41 G C 0.101 175.001 174.900 0.000 0.000 0.983 41 G CA 0.253 45.355 45.100 0.004 0.000 0.676 41 G HN 0.594 nan 8.290 nan 0.000 0.528 42 K N -0.563 119.838 120.400 0.001 0.000 2.482 42 K HA 0.732 5.052 4.320 -0.000 0.000 0.257 42 K C 0.330 176.923 176.600 -0.011 0.000 0.969 42 K CA -0.368 55.919 56.287 -0.001 0.000 0.842 42 K CB 1.915 34.421 32.500 0.011 0.000 1.359 42 K HN 0.556 nan 8.250 nan 0.000 0.441 43 A N 2.484 125.296 122.820 -0.015 0.000 2.445 43 A HA 0.320 4.640 4.320 -0.000 0.000 0.242 43 A C -2.277 175.300 177.584 -0.012 0.000 1.075 43 A CA -0.785 51.233 52.037 -0.032 0.000 0.777 43 A CB -0.572 18.413 19.000 -0.025 0.000 1.013 43 A HN 0.342 nan 8.150 nan 0.000 0.493 44 P HA 0.223 nan 4.420 nan 0.000 0.269 44 P C -0.555 176.813 177.300 0.113 0.000 1.215 44 P CA 0.015 63.130 63.100 0.026 0.000 0.780 44 P CB 0.433 32.069 31.700 -0.107 0.000 0.898 45 K N 2.206 122.727 120.400 0.202 0.000 2.397 45 K HA 0.398 4.718 4.320 -0.000 0.000 0.253 45 K C -1.007 175.742 176.600 0.249 0.000 0.932 45 K CA -1.015 55.389 56.287 0.197 0.000 0.795 45 K CB 1.010 33.579 32.500 0.116 0.000 1.159 45 K HN 0.253 nan 8.250 nan 0.000 0.424 46 L N 5.472 126.795 121.223 0.167 0.000 2.453 46 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 46 L C -0.151 176.700 176.870 -0.032 0.000 1.182 46 L CA 0.643 55.402 54.840 -0.134 0.000 0.858 46 L CB 0.482 42.296 42.059 -0.410 0.000 1.120 46 L HN 0.880 nan 8.230 nan 0.000 0.474 47 L N 4.668 125.840 121.223 -0.085 0.000 2.586 47 L HA 0.389 4.729 4.340 -0.000 0.000 0.204 47 L C -0.030 176.905 176.870 0.109 0.000 1.053 47 L CA -0.023 54.811 54.840 -0.009 0.000 0.856 47 L CB 0.247 42.227 42.059 -0.131 0.000 1.192 47 L HN 0.455 nan 8.230 nan 0.000 0.484 48 I N -0.588 120.042 120.570 0.101 0.000 2.619 48 I HA 0.294 4.464 4.170 -0.000 0.000 0.292 48 I C -1.200 175.010 176.117 0.155 0.000 1.100 48 I CA -0.608 60.789 61.300 0.162 0.000 1.043 48 I CB 2.272 40.382 38.000 0.182 0.000 1.239 48 I HN -0.022 nan 8.210 nan 0.000 0.420 49 Y N 2.989 123.360 120.300 0.118 0.000 2.602 49 Y HA 0.635 5.185 4.550 -0.000 0.000 0.342 49 Y C 0.534 176.551 175.900 0.194 0.000 1.029 49 Y CA -1.774 56.364 58.100 0.065 0.000 1.080 49 Y CB 1.287 39.751 38.460 0.007 0.000 1.284 49 Y HN 0.561 nan 8.280 nan 0.000 0.485 50 S N 1.153 116.979 115.700 0.210 0.000 3.524 50 S HA -0.152 4.318 4.470 -0.000 0.000 0.377 50 S C 1.109 175.848 174.600 0.233 0.000 0.949 50 S CA 1.326 59.647 58.200 0.202 0.000 1.264 50 S CB -1.687 61.633 63.200 0.200 0.000 0.918 50 S HN 2.606 nan 8.310 nan 0.000 0.517 51 A N 0.072 122.997 122.820 0.175 0.000 2.072 51 A HA -0.348 3.972 4.320 -0.000 0.000 0.230 51 A C 1.727 179.429 177.584 0.197 0.000 0.398 51 A CA 2.686 54.881 52.037 0.264 0.000 1.102 51 A CB -2.566 16.676 19.000 0.403 0.000 1.440 51 A HN 2.332 nan 8.150 nan 0.000 0.705 52 S N -2.326 113.410 115.700 0.060 0.000 2.847 52 S HA 0.640 5.110 4.470 -0.000 0.000 0.254 52 S C -0.113 174.231 174.600 -0.426 0.000 1.039 52 S CA 0.012 58.110 58.200 -0.171 0.000 1.113 52 S CB -0.037 63.004 63.200 -0.264 0.000 1.092 52 S HN 0.654 nan 8.310 nan 0.000 0.620 53 F N 2.014 121.792 119.950 -0.286 0.000 2.415 53 F HA 0.586 5.113 4.527 -0.000 0.000 0.348 53 F C -0.079 175.515 175.800 -0.343 0.000 1.119 53 F CA -1.272 56.459 58.000 -0.449 0.000 1.069 53 F CB 1.321 39.770 39.000 -0.918 0.000 1.124 53 F HN 0.092 nan 8.300 nan 0.000 0.472 54 L N 5.466 126.719 121.223 0.050 0.000 2.361 54 L HA 0.193 4.533 4.340 -0.000 0.000 0.278 54 L C -0.597 176.483 176.870 0.349 0.000 1.113 54 L CA -0.194 54.741 54.840 0.157 0.000 0.849 54 L CB -0.201 41.928 42.059 0.118 0.000 1.155 54 L HN 0.519 nan 8.230 nan 0.000 0.452 55 Y N 4.174 124.642 120.300 0.280 0.000 2.379 55 Y HA 0.171 4.721 4.550 -0.000 0.000 0.337 55 Y C 0.835 176.842 175.900 0.178 0.000 1.238 55 Y CA 0.032 58.328 58.100 0.327 0.000 1.405 55 Y CB 0.812 39.407 38.460 0.224 0.000 1.310 55 Y HN 0.776 nan 8.280 nan 0.000 0.569 56 S N 3.187 118.527 115.700 -0.600 0.000 2.558 56 S HA 0.270 4.740 4.470 -0.000 0.000 0.293 56 S C 1.193 175.562 174.600 -0.386 0.000 1.292 56 S CA 1.045 58.959 58.200 -0.476 0.000 1.063 56 S CB -0.710 62.165 63.200 -0.541 0.000 0.831 56 S HN 1.604 nan 8.310 nan 0.000 0.499 57 G N 2.849 111.556 108.800 -0.155 0.000 2.245 57 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.264 57 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.264 57 G C 0.215 175.112 174.900 -0.005 0.000 0.985 57 G CA 0.265 45.321 45.100 -0.073 0.000 0.625 57 G HN 1.052 nan 8.290 nan 0.000 0.536 58 V N 2.655 122.578 119.914 0.015 0.000 2.614 58 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 58 V C -1.223 174.958 176.094 0.144 0.000 1.049 58 V CA -1.077 61.272 62.300 0.082 0.000 1.038 58 V CB 1.154 33.030 31.823 0.088 0.000 0.980 58 V HN 0.169 nan 8.190 nan 0.000 0.481 59 P HA 0.124 nan 4.420 nan 0.000 0.269 59 P C 0.609 178.042 177.300 0.222 0.000 1.209 59 P CA -0.147 63.081 63.100 0.213 0.000 0.776 59 P CB 0.482 32.327 31.700 0.242 0.000 0.876 60 S N 2.094 117.854 115.700 0.100 0.000 2.603 60 S HA -0.128 4.342 4.470 -0.000 0.000 0.229 60 S C 1.374 175.973 174.600 -0.001 0.000 0.972 60 S CA 0.190 58.424 58.200 0.057 0.000 0.935 60 S CB -0.746 62.467 63.200 0.021 0.000 0.769 60 S HN 0.560 nan 8.310 nan 0.000 0.536 61 R N 0.185 120.647 120.500 -0.063 0.000 2.236 61 R HA 0.158 4.498 4.340 -0.000 0.000 0.208 61 R C -0.493 175.596 176.300 -0.351 0.000 1.036 61 R CA 0.229 56.187 56.100 -0.238 0.000 1.001 61 R CB -0.413 29.681 30.300 -0.344 0.000 0.896 61 R HN 0.368 nan 8.270 nan 0.000 0.464 62 F N 1.951 121.859 119.950 -0.070 0.000 2.404 62 F HA 0.326 4.853 4.527 -0.000 0.000 0.345 62 F C 0.556 176.292 175.800 -0.106 0.000 1.110 62 F CA -0.375 57.566 58.000 -0.099 0.000 1.130 62 F CB 1.661 40.632 39.000 -0.048 0.000 1.129 62 F HN 0.068 nan 8.300 nan 0.000 0.500 63 S N 1.864 117.566 115.700 0.003 0.000 2.588 63 S HA 0.938 5.408 4.470 -0.000 0.000 0.275 63 S C -0.760 173.767 174.600 -0.121 0.000 1.130 63 S CA -0.598 57.566 58.200 -0.060 0.000 0.855 63 S CB 1.885 65.031 63.200 -0.090 0.000 1.116 63 S HN 0.953 nan 8.310 nan 0.000 0.472 64 G N 0.291 109.033 108.800 -0.096 0.000 2.563 64 G HA2 0.765 4.725 3.960 -0.000 0.000 0.302 64 G HA3 0.765 4.725 3.960 -0.000 0.000 0.302 64 G C -0.764 174.120 174.900 -0.026 0.000 1.301 64 G CA -0.318 44.747 45.100 -0.058 0.000 0.965 64 G HN 1.729 nan 8.290 nan 0.000 0.480 65 S N -0.942 114.788 115.700 0.050 0.000 2.615 65 S HA 0.936 5.406 4.470 -0.000 0.000 0.269 65 S C -0.126 174.529 174.600 0.091 0.000 1.161 65 S CA 0.348 58.569 58.200 0.035 0.000 0.817 65 S CB 1.550 64.729 63.200 -0.034 0.000 1.131 65 S HN 2.754 nan 8.310 nan 0.000 0.467 66 G N 0.112 108.887 108.800 -0.041 0.000 2.497 66 G HA2 0.458 4.418 3.960 -0.000 0.000 0.686 66 G HA3 0.458 4.418 3.960 -0.000 0.000 0.686 66 G C -0.539 174.133 174.900 -0.380 0.000 1.288 66 G CA 0.151 45.063 45.100 -0.314 0.000 0.899 66 G HN 2.508 nan 8.290 nan 0.000 0.608 67 S N -0.846 114.419 115.700 -0.725 0.000 2.578 67 S HA 0.958 5.428 4.470 -0.000 0.000 0.272 67 S C 0.970 175.335 174.600 -0.391 0.000 1.145 67 S CA 0.740 58.729 58.200 -0.352 0.000 0.835 67 S CB 1.323 64.469 63.200 -0.090 0.000 1.104 67 S HN 3.180 nan 8.310 nan 0.000 0.458 68 G N 1.826 110.586 108.800 -0.066 0.000 3.031 68 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.289 68 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.289 68 G C 0.907 175.845 174.900 0.062 0.000 1.393 68 G CA 1.336 46.407 45.100 -0.048 0.000 1.010 68 G HN 2.216 nan 8.290 nan 0.000 0.579 69 T N -2.332 112.197 114.554 -0.042 0.000 2.955 69 T HA 0.365 4.715 4.350 -0.000 0.000 0.251 69 T C 0.295 175.042 174.700 0.078 0.000 1.002 69 T CA 1.056 63.218 62.100 0.102 0.000 0.970 69 T CB 0.657 69.552 68.868 0.046 0.000 1.091 69 T HN 0.478 nan 8.240 nan 0.000 0.495 70 D N 1.095 121.320 120.400 -0.292 0.000 2.303 70 D HA 0.547 5.187 4.640 -0.000 0.000 0.236 70 D C -1.401 174.560 176.300 -0.564 0.000 1.068 70 D CA -0.203 53.660 54.000 -0.228 0.000 0.830 70 D CB 1.368 42.077 40.800 -0.152 0.000 1.109 70 D HN 0.215 nan 8.370 nan 0.000 0.496 71 F N 0.186 120.214 119.950 0.129 0.000 2.588 71 F HA 0.418 4.945 4.527 -0.000 0.000 0.314 71 F C 0.329 176.300 175.800 0.284 0.000 1.069 71 F CA -0.696 57.434 58.000 0.217 0.000 0.931 71 F CB 2.285 41.452 39.000 0.277 0.000 1.260 71 F HN 0.010 nan 8.300 nan 0.000 0.465 72 T N 0.998 115.778 114.554 0.377 0.000 2.971 72 T HA 0.505 4.855 4.350 -0.000 0.000 0.304 72 T C -1.446 173.101 174.700 -0.255 0.000 1.038 72 T CA -0.678 61.473 62.100 0.085 0.000 1.007 72 T CB 1.679 70.541 68.868 -0.009 0.000 1.055 72 T HN 0.639 nan 8.240 nan 0.000 0.451 73 L N 2.550 123.301 121.223 -0.787 0.000 2.295 73 L HA 0.651 4.991 4.340 -0.000 0.000 0.285 73 L C -0.776 175.775 176.870 -0.532 0.000 1.035 73 L CA -0.249 53.982 54.840 -1.014 0.000 0.806 73 L CB 1.539 42.547 42.059 -1.750 0.000 1.214 73 L HN 0.886 nan 8.230 nan 0.000 0.426 74 T N 5.928 120.262 114.554 -0.367 0.000 2.848 74 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 74 T C -0.308 174.230 174.700 -0.270 0.000 0.995 74 T CA -0.264 61.673 62.100 -0.271 0.000 0.970 74 T CB 1.443 70.193 68.868 -0.197 0.000 0.976 74 T HN 0.386 nan 8.240 nan 0.000 0.441 75 I N 2.820 123.203 120.570 -0.312 0.000 2.355 75 I HA 0.233 4.403 4.170 -0.000 0.000 0.288 75 I C 1.466 177.401 176.117 -0.303 0.000 0.999 75 I CA -0.535 60.519 61.300 -0.410 0.000 1.163 75 I CB 1.840 39.533 38.000 -0.511 0.000 1.316 75 I HN 0.727 nan 8.210 nan 0.000 0.454 76 S N 2.576 118.109 115.700 -0.278 0.000 2.395 76 S HA -0.022 4.448 4.470 -0.000 0.000 0.225 76 S C 0.970 175.466 174.600 -0.174 0.000 1.027 76 S CA 0.206 58.290 58.200 -0.192 0.000 0.965 76 S CB 0.104 63.209 63.200 -0.159 0.000 0.812 76 S HN 0.558 nan 8.310 nan 0.000 0.482 77 S N 0.872 116.449 115.700 -0.205 0.000 2.524 77 S HA 0.477 4.947 4.470 -0.000 0.000 0.227 77 S C -0.806 173.671 174.600 -0.206 0.000 1.304 77 S CA -0.830 57.271 58.200 -0.166 0.000 1.185 77 S CB 0.327 63.453 63.200 -0.123 0.000 1.104 77 S HN 0.478 nan 8.310 nan 0.000 0.475 78 L N 5.069 126.164 121.223 -0.213 0.000 2.534 78 L HA 0.320 4.660 4.340 -0.000 0.000 0.271 78 L C 0.244 176.983 176.870 -0.218 0.000 1.178 78 L CA 0.836 55.514 54.840 -0.270 0.000 0.907 78 L CB 0.419 42.312 42.059 -0.277 0.000 1.164 78 L HN 0.554 nan 8.230 nan 0.000 0.482 79 Q N 6.101 125.768 119.800 -0.221 0.000 2.199 79 Q HA 0.342 4.682 4.340 -0.000 0.000 0.232 79 Q C -1.718 174.223 176.000 -0.098 0.000 0.969 79 Q CA -2.048 53.687 55.803 -0.113 0.000 0.925 79 Q CB 0.612 29.314 28.738 -0.060 0.000 1.198 79 Q HN 0.427 nan 8.270 nan 0.000 0.494 80 P HA -0.131 nan 4.420 nan 0.000 0.218 80 P C 0.665 178.094 177.300 0.214 0.000 1.149 80 P CA 1.171 64.394 63.100 0.205 0.000 0.817 80 P CB 0.280 32.073 31.700 0.155 0.000 0.785 81 E N -0.579 119.691 120.200 0.117 0.000 2.403 81 E HA -0.060 4.290 4.350 -0.000 0.000 0.187 81 E C -0.017 176.660 176.600 0.129 0.000 1.073 81 E CA 0.540 57.019 56.400 0.132 0.000 0.888 81 E CB -0.644 29.122 29.700 0.110 0.000 1.035 81 E HN 0.203 nan 8.360 nan 0.000 0.471 82 D N 0.250 120.666 120.400 0.027 0.000 2.369 82 D HA 0.095 4.735 4.640 -0.000 0.000 0.211 82 D C -0.523 175.793 176.300 0.027 0.000 1.077 82 D CA -0.077 53.960 54.000 0.062 0.000 0.842 82 D CB -0.173 40.586 40.800 -0.070 0.000 0.947 82 D HN 0.167 nan 8.370 nan 0.000 0.509 83 F N 1.507 121.560 119.950 0.171 0.000 2.464 83 F HA 0.447 4.974 4.527 -0.000 0.000 0.353 83 F C 0.873 176.729 175.800 0.092 0.000 1.191 83 F CA -0.341 57.746 58.000 0.144 0.000 1.147 83 F CB 0.525 39.576 39.000 0.086 0.000 1.294 83 F HN -0.177 nan 8.300 nan 0.000 0.583 84 A N 1.732 124.678 122.820 0.211 0.000 2.515 84 A HA 0.763 5.083 4.320 -0.000 0.000 0.299 84 A C -0.714 176.817 177.584 -0.089 0.000 1.179 84 A CA -0.813 51.212 52.037 -0.020 0.000 0.656 84 A CB 0.851 19.719 19.000 -0.220 0.000 1.306 84 A HN 0.249 nan 8.150 nan 0.000 0.459 85 T N 0.793 115.238 114.554 -0.182 0.000 2.845 85 T HA 0.599 4.949 4.350 -0.000 0.000 0.288 85 T C -1.374 173.088 174.700 -0.396 0.000 0.980 85 T CA 0.557 62.544 62.100 -0.190 0.000 1.071 85 T CB 0.128 68.907 68.868 -0.148 0.000 0.941 85 T HN 0.327 nan 8.240 nan 0.000 0.487 86 Y N 1.270 121.499 120.300 -0.118 0.000 2.409 86 Y HA 0.539 5.089 4.550 -0.000 0.000 0.343 86 Y C -0.758 175.110 175.900 -0.054 0.000 0.973 86 Y CA -1.001 57.138 58.100 0.066 0.000 1.064 86 Y CB 1.526 40.113 38.460 0.211 0.000 1.207 86 Y HN 0.576 nan 8.280 nan 0.000 0.452 87 Y N 1.726 122.335 120.300 0.515 0.000 2.391 87 Y HA 0.484 5.034 4.550 -0.000 0.000 0.341 87 Y C 0.031 176.048 175.900 0.195 0.000 0.965 87 Y CA -1.449 56.865 58.100 0.357 0.000 1.067 87 Y CB 1.332 39.991 38.460 0.332 0.000 1.199 87 Y HN 0.775 nan 8.280 nan 0.000 0.450 88 c N 2.613 121.107 118.600 -0.175 0.000 2.398 88 c HA 0.789 5.359 4.570 -0.000 0.000 0.364 88 c C -0.416 173.467 174.090 -0.346 0.000 1.219 88 c CA -0.390 55.410 56.329 -0.880 0.000 2.312 88 c CB 1.234 42.816 42.510 -1.547 0.000 2.428 88 c HN 0.892 nan 8.230 nan 0.000 0.564 89 Q N 1.287 120.812 119.800 -0.458 0.000 2.379 89 Q HA 0.336 4.676 4.340 -0.000 0.000 0.278 89 Q C -1.765 173.968 176.000 -0.446 0.000 1.068 89 Q CA -0.194 55.309 55.803 -0.501 0.000 0.816 89 Q CB 2.252 30.650 28.738 -0.567 0.000 1.387 89 Q HN 0.937 nan 8.270 nan 0.000 0.413 90 Q N 1.737 121.291 119.800 -0.410 0.000 2.333 90 Q HA 0.359 4.699 4.340 -0.000 0.000 0.265 90 Q C -0.975 174.903 176.000 -0.203 0.000 0.989 90 Q CA -0.024 55.612 55.803 -0.277 0.000 0.842 90 Q CB 1.379 29.996 28.738 -0.202 0.000 1.262 90 Q HN 0.724 nan 8.270 nan 0.000 0.451 91 S N 3.087 118.719 115.700 -0.114 0.000 2.741 91 S HA 0.110 4.580 4.470 -0.000 0.000 0.247 91 S C 0.699 175.313 174.600 0.023 0.000 1.050 91 S CA -0.465 57.698 58.200 -0.061 0.000 1.025 91 S CB -0.216 62.948 63.200 -0.059 0.000 0.897 91 S HN 0.676 nan 8.310 nan 0.000 0.508 92 Y N 3.286 123.536 120.300 -0.083 0.000 2.286 92 Y HA 0.047 4.597 4.550 -0.000 0.000 0.293 92 Y C 0.986 176.864 175.900 -0.037 0.000 1.124 92 Y CA 1.518 59.591 58.100 -0.046 0.000 1.178 92 Y CB 0.187 38.628 38.460 -0.032 0.000 1.010 92 Y HN 0.439 nan 8.280 nan 0.000 0.536 93 T N -2.178 112.371 114.554 -0.010 0.000 2.773 93 T HA 0.408 4.758 4.350 -0.000 0.000 0.278 93 T C -0.624 174.045 174.700 -0.052 0.000 1.011 93 T CA -0.881 61.178 62.100 -0.068 0.000 1.014 93 T CB 1.626 70.483 68.868 -0.017 0.000 1.293 93 T HN -0.186 nan 8.240 nan 0.000 0.554 94 T N 3.191 117.715 114.554 -0.049 0.000 2.794 94 T HA 0.629 4.979 4.350 -0.000 0.000 0.280 94 T C -2.280 172.406 174.700 -0.023 0.000 0.987 94 T CA -0.887 61.190 62.100 -0.038 0.000 0.993 94 T CB 0.903 69.748 68.868 -0.039 0.000 0.939 94 T HN 0.509 nan 8.240 nan 0.000 0.449 95 P HA 0.444 nan 4.420 nan 0.000 0.282 95 P C -2.835 174.442 177.300 -0.038 0.000 1.259 95 P CA -2.162 60.925 63.100 -0.022 0.000 0.826 95 P CB -0.070 31.625 31.700 -0.008 0.000 1.064 96 P HA 0.093 nan 4.420 nan 0.000 0.268 96 P C -0.475 176.748 177.300 -0.128 0.000 1.205 96 P CA 0.372 63.394 63.100 -0.129 0.000 0.771 96 P CB 0.286 31.897 31.700 -0.148 0.000 0.858 97 T N -0.332 114.083 114.554 -0.230 0.000 2.909 97 T HA 0.705 5.055 4.350 -0.000 0.000 0.299 97 T C -0.768 173.767 174.700 -0.275 0.000 1.073 97 T CA -0.580 61.452 62.100 -0.114 0.000 0.999 97 T CB 0.895 69.739 68.868 -0.040 0.000 1.098 97 T HN 0.090 nan 8.240 nan 0.000 0.477 98 F N 0.260 120.169 119.950 -0.067 0.000 2.556 98 F HA 0.729 5.256 4.527 -0.000 0.000 0.327 98 F C 1.207 177.014 175.800 0.011 0.000 1.059 98 F CA -0.634 57.334 58.000 -0.053 0.000 0.953 98 F CB 1.681 40.615 39.000 -0.110 0.000 1.227 98 F HN 1.015 nan 8.300 nan 0.000 0.478 99 G N 0.472 109.420 108.800 0.246 0.000 2.606 99 G HA2 0.238 4.198 3.960 -0.000 0.000 0.252 99 G HA3 0.238 4.198 3.960 -0.000 0.000 0.252 99 G C 0.477 175.573 174.900 0.326 0.000 1.206 99 G CA -0.436 44.792 45.100 0.214 0.000 0.861 99 G HN 0.666 nan 8.290 nan 0.000 0.561 100 Q N 0.154 120.088 119.800 0.222 0.000 2.435 100 Q HA 0.224 4.564 4.340 -0.000 0.000 0.207 100 Q C 0.799 176.927 176.000 0.213 0.000 0.956 100 Q CA 1.030 56.964 55.803 0.218 0.000 0.917 100 Q CB -0.251 28.568 28.738 0.134 0.000 0.997 100 Q HN 1.796 nan 8.270 nan 0.000 0.497 101 G N -0.330 108.520 108.800 0.083 0.000 2.587 101 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.686 101 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.686 101 G C -1.121 173.732 174.900 -0.079 0.000 1.236 101 G CA -0.359 44.555 45.100 -0.310 0.000 0.820 101 G HN 0.143 nan 8.290 nan 0.000 0.645 102 T N 0.991 115.511 114.554 -0.056 0.000 2.965 102 T HA 0.497 4.847 4.350 -0.000 0.000 0.306 102 T C -0.007 174.768 174.700 0.125 0.000 0.991 102 T CA -0.563 61.591 62.100 0.089 0.000 1.001 102 T CB 1.439 70.413 68.868 0.176 0.000 0.984 102 T HN 0.716 nan 8.240 nan 0.000 0.446 103 K N 2.987 123.452 120.400 0.108 0.000 2.258 103 K HA 0.500 4.820 4.320 -0.000 0.000 0.284 103 K C -0.587 176.139 176.600 0.210 0.000 1.051 103 K CA -0.427 55.945 56.287 0.141 0.000 0.923 103 K CB 0.556 33.123 32.500 0.112 0.000 1.046 103 K HN 0.310 nan 8.250 nan 0.000 0.474 104 V N 5.039 125.128 119.914 0.291 0.000 2.334 104 V HA 0.186 4.306 4.120 -0.000 0.000 0.267 104 V C -0.217 176.144 176.094 0.446 0.000 1.040 104 V CA -0.513 61.995 62.300 0.347 0.000 0.866 104 V CB 0.771 32.817 31.823 0.371 0.000 1.019 104 V HN 0.822 nan 8.190 nan 0.000 0.468 105 E N 2.868 123.282 120.200 0.357 0.000 2.222 105 E HA 0.516 4.866 4.350 -0.000 0.000 0.272 105 E C -0.389 176.294 176.600 0.139 0.000 0.982 105 E CA -0.787 55.757 56.400 0.241 0.000 0.842 105 E CB 2.572 32.407 29.700 0.225 0.000 1.144 105 E HN 0.691 nan 8.360 nan 0.000 0.397 106 I N 1.973 122.336 120.570 -0.345 0.000 2.352 106 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 106 I C -0.517 175.466 176.117 -0.223 0.000 1.036 106 I CA -0.071 60.855 61.300 -0.624 0.000 1.336 106 I CB 0.203 37.474 38.000 -1.214 0.000 1.407 106 I HN 0.269 nan 8.210 nan 0.000 0.497 107 K N 6.989 127.335 120.400 -0.090 0.000 2.110 107 K HA 0.614 4.934 4.320 -0.000 0.000 0.263 107 K C -0.643 175.796 176.600 -0.268 0.000 0.975 107 K CA -0.665 55.555 56.287 -0.111 0.000 0.895 107 K CB 0.971 33.518 32.500 0.078 0.000 1.060 107 K HN 0.789 nan 8.250 nan 0.000 0.448 108 R N -0.274 119.931 120.500 -0.490 0.000 2.929 108 R HA 0.352 4.692 4.340 -0.000 0.000 0.259 108 R C -0.937 175.201 176.300 -0.269 0.000 1.141 108 R CA -0.948 54.938 56.100 -0.357 0.000 0.991 108 R CB -0.388 29.676 30.300 -0.393 0.000 1.287 108 R HN 0.550 nan 8.270 nan 0.000 0.450 109 T N -0.780 113.686 114.554 -0.147 0.000 2.898 109 T HA 0.353 4.703 4.350 -0.000 0.000 0.301 109 T C 0.610 175.324 174.700 0.024 0.000 1.049 109 T CA -0.909 61.168 62.100 -0.037 0.000 1.095 109 T CB 0.635 69.495 68.868 -0.014 0.000 0.976 109 T HN 0.361 nan 8.240 nan 0.000 0.539 110 V N 1.358 121.344 119.914 0.120 0.000 2.720 110 V HA 0.413 4.533 4.120 -0.000 0.000 0.307 110 V C 0.729 176.938 176.094 0.192 0.000 1.071 110 V CA -0.161 62.268 62.300 0.215 0.000 1.199 110 V CB -0.889 31.021 31.823 0.146 0.000 0.900 110 V HN 1.252 nan 8.190 nan 0.000 0.494 111 A N 3.973 126.970 122.820 0.296 0.000 2.414 111 A HA 0.889 5.209 4.320 -0.000 0.000 0.306 111 A C -0.080 177.702 177.584 0.329 0.000 1.054 111 A CA -0.300 51.889 52.037 0.254 0.000 0.724 111 A CB 1.622 20.752 19.000 0.216 0.000 1.267 111 A HN 1.465 nan 8.150 nan 0.000 0.418 112 A N 3.139 126.097 122.820 0.229 0.000 2.309 112 A HA 0.766 5.086 4.320 -0.000 0.000 0.298 112 A C -2.441 175.242 177.584 0.165 0.000 1.165 112 A CA -1.502 50.659 52.037 0.206 0.000 0.821 112 A CB -0.104 18.967 19.000 0.117 0.000 1.102 112 A HN 0.587 nan 8.150 nan 0.000 0.500 113 P HA 0.274 nan 4.420 nan 0.000 0.277 113 P C -0.649 176.623 177.300 -0.047 0.000 1.240 113 P CA -0.286 62.813 63.100 -0.001 0.000 0.798 113 P CB 1.199 32.679 31.700 -0.367 0.000 0.979 114 S N 0.746 116.437 115.700 -0.015 0.000 2.420 114 S HA 0.354 4.824 4.470 -0.000 0.000 0.313 114 S C 0.196 174.594 174.600 -0.336 0.000 1.079 114 S CA -0.801 57.294 58.200 -0.175 0.000 1.104 114 S CB 0.182 63.347 63.200 -0.058 0.000 0.969 114 S HN 0.214 nan 8.310 nan 0.000 0.471 115 V N 4.302 123.945 119.914 -0.452 0.000 2.432 115 V HA 0.435 4.555 4.120 -0.000 0.000 0.271 115 V C -0.595 175.127 176.094 -0.621 0.000 1.046 115 V CA -0.316 61.754 62.300 -0.383 0.000 0.945 115 V CB -0.498 31.157 31.823 -0.280 0.000 0.992 115 V HN 0.766 nan 8.190 nan 0.000 0.471 116 F N 4.578 124.439 119.950 -0.149 0.000 2.532 116 F HA 0.685 5.212 4.527 -0.000 0.000 0.321 116 F C -0.107 175.493 175.800 -0.333 0.000 1.089 116 F CA -0.742 57.093 58.000 -0.276 0.000 0.926 116 F CB 1.940 40.715 39.000 -0.374 0.000 1.168 116 F HN 0.331 nan 8.300 nan 0.000 0.459 117 I N 2.029 122.486 120.570 -0.188 0.000 2.562 117 I HA 0.578 4.748 4.170 -0.000 0.000 0.301 117 I C -1.660 174.259 176.117 -0.330 0.000 1.003 117 I CA -0.497 60.749 61.300 -0.090 0.000 1.127 117 I CB 1.110 39.213 38.000 0.171 0.000 1.304 117 I HN 0.376 nan 8.210 nan 0.000 0.446 118 F N 7.137 127.165 119.950 0.129 0.000 2.477 118 F HA 0.559 5.086 4.527 -0.000 0.000 0.335 118 F C -2.246 173.435 175.800 -0.199 0.000 1.130 118 F CA -2.394 55.586 58.000 -0.033 0.000 0.948 118 F CB 1.207 40.212 39.000 0.007 0.000 1.154 118 F HN 0.257 nan 8.300 nan 0.000 0.439 119 P HA 0.207 nan 4.420 nan 0.000 0.272 119 P C -2.586 174.605 177.300 -0.182 0.000 1.223 119 P CA -1.288 61.492 63.100 -0.534 0.000 0.784 119 P CB 0.041 31.376 31.700 -0.609 0.000 0.923 120 P HA 0.022 nan 4.420 nan 0.000 0.263 120 P C -0.224 176.991 177.300 -0.141 0.000 1.195 120 P CA 0.234 63.212 63.100 -0.203 0.000 0.762 120 P CB -0.057 31.391 31.700 -0.420 0.000 0.799 121 S N 1.975 117.603 115.700 -0.120 0.000 2.558 121 S HA -0.029 4.441 4.470 -0.000 0.000 0.288 121 S C 1.023 175.578 174.600 -0.074 0.000 1.318 121 S CA -0.377 57.770 58.200 -0.088 0.000 1.056 121 S CB 0.549 63.696 63.200 -0.090 0.000 0.853 121 S HN 0.451 nan 8.310 nan 0.000 0.505 122 D N 1.864 122.237 120.400 -0.045 0.000 2.123 122 D HA -0.137 4.503 4.640 -0.000 0.000 0.196 122 D C 1.702 177.984 176.300 -0.031 0.000 0.992 122 D CA 1.527 55.512 54.000 -0.026 0.000 0.833 122 D CB -0.076 40.717 40.800 -0.011 0.000 0.954 122 D HN 0.781 nan 8.370 nan 0.000 0.455 123 E N 0.492 120.669 120.200 -0.037 0.000 2.160 123 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 123 E C 2.090 178.663 176.600 -0.044 0.000 0.991 123 E CA 0.712 57.091 56.400 -0.036 0.000 0.810 123 E CB 0.008 29.684 29.700 -0.039 0.000 0.742 123 E HN 0.319 nan 8.360 nan 0.000 0.466 124 Q N -0.125 119.638 119.800 -0.063 0.000 2.137 124 Q HA -0.124 4.216 4.340 -0.000 0.000 0.198 124 Q C 1.813 177.767 176.000 -0.076 0.000 0.960 124 Q CA 0.626 56.382 55.803 -0.078 0.000 0.847 124 Q CB 0.243 28.916 28.738 -0.109 0.000 0.915 124 Q HN 0.219 nan 8.270 nan 0.000 0.448 125 L N 0.796 121.975 121.223 -0.074 0.000 2.201 125 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 125 L C 2.011 178.873 176.870 -0.014 0.000 1.105 125 L CA 1.532 56.344 54.840 -0.046 0.000 0.775 125 L CB -0.910 41.141 42.059 -0.013 0.000 0.913 125 L HN 0.112 nan 8.230 nan 0.000 0.440 126 K N 0.184 120.574 120.400 -0.016 0.000 2.026 126 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 126 K C 2.135 178.728 176.600 -0.011 0.000 1.048 126 K CA 1.802 58.084 56.287 -0.008 0.000 0.929 126 K CB -0.132 32.362 32.500 -0.011 0.000 0.713 126 K HN 0.391 nan 8.250 nan 0.000 0.439 127 S N -0.763 114.925 115.700 -0.021 0.000 2.515 127 S HA 0.056 4.526 4.470 -0.000 0.000 0.231 127 S C 1.212 175.801 174.600 -0.019 0.000 0.987 127 S CA 0.470 58.657 58.200 -0.021 0.000 0.936 127 S CB 0.199 63.382 63.200 -0.028 0.000 0.766 127 S HN 0.456 nan 8.310 nan 0.000 0.528 128 G N 0.716 109.504 108.800 -0.020 0.000 2.207 128 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.216 128 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.216 128 G C -0.106 174.780 174.900 -0.023 0.000 1.053 128 G CA -0.226 44.867 45.100 -0.011 0.000 0.764 128 G HN 0.898 nan 8.290 nan 0.000 0.495 129 T N -1.787 112.735 114.554 -0.052 0.000 2.932 129 T HA 0.837 5.187 4.350 -0.000 0.000 0.318 129 T C -0.252 174.356 174.700 -0.154 0.000 1.265 129 T CA 0.051 62.105 62.100 -0.077 0.000 1.036 129 T CB 2.077 70.906 68.868 -0.066 0.000 1.209 129 T HN 1.733 nan 8.240 nan 0.000 0.484 130 A N 1.257 123.949 122.820 -0.213 0.000 2.350 130 A HA 0.881 5.201 4.320 -0.000 0.000 0.324 130 A C -0.321 177.087 177.584 -0.293 0.000 1.118 130 A CA -0.813 50.984 52.037 -0.399 0.000 0.783 130 A CB 1.380 19.902 19.000 -0.797 0.000 1.236 130 A HN 0.725 nan 8.150 nan 0.000 0.457 131 S N 0.657 116.184 115.700 -0.288 0.000 2.776 131 S HA 0.455 4.925 4.470 -0.000 0.000 0.284 131 S C -0.769 173.739 174.600 -0.152 0.000 1.160 131 S CA -0.425 57.657 58.200 -0.196 0.000 1.051 131 S CB 1.269 64.388 63.200 -0.136 0.000 1.037 131 S HN 0.691 nan 8.310 nan 0.000 0.485 132 V N 3.400 123.223 119.914 -0.152 0.000 2.439 132 V HA 0.589 4.709 4.120 -0.000 0.000 0.282 132 V C -0.052 176.123 176.094 0.134 0.000 1.039 132 V CA -0.660 61.643 62.300 0.005 0.000 0.913 132 V CB 1.431 33.257 31.823 0.005 0.000 0.983 132 V HN 0.585 nan 8.190 nan 0.000 0.460 133 V N 3.612 123.750 119.914 0.374 0.000 2.495 133 V HA 0.385 4.505 4.120 -0.000 0.000 0.298 133 V C -0.291 176.163 176.094 0.600 0.000 1.031 133 V CA -0.450 62.136 62.300 0.477 0.000 0.871 133 V CB 1.862 33.914 31.823 0.381 0.000 0.988 133 V HN 1.036 nan 8.190 nan 0.000 0.432 134 c N 6.905 125.830 118.600 0.542 0.000 2.298 134 c HA 0.618 5.188 4.570 -0.000 0.000 0.323 134 c C -0.406 173.806 174.090 0.204 0.000 1.284 134 c CA -0.584 55.884 56.329 0.232 0.000 1.577 134 c CB 0.046 42.471 42.510 -0.141 0.000 2.249 134 c HN 0.851 nan 8.230 nan 0.000 0.497 135 L N 5.848 127.195 121.223 0.205 0.000 2.334 135 L HA 0.685 5.025 4.340 -0.000 0.000 0.275 135 L C -1.181 175.789 176.870 0.168 0.000 1.036 135 L CA -0.446 54.547 54.840 0.255 0.000 0.807 135 L CB 1.770 44.071 42.059 0.403 0.000 1.231 135 L HN 0.662 nan 8.230 nan 0.000 0.438 136 L N 4.302 125.622 121.223 0.161 0.000 2.481 136 L HA 0.329 4.669 4.340 -0.000 0.000 0.255 136 L C -0.269 176.770 176.870 0.282 0.000 1.192 136 L CA -0.111 54.767 54.840 0.064 0.000 0.924 136 L CB 0.951 42.873 42.059 -0.227 0.000 1.179 136 L HN 0.535 nan 8.230 nan 0.000 0.491 137 N N 1.847 120.733 118.700 0.309 0.000 2.475 137 N HA 0.190 4.930 4.740 -0.000 0.000 0.267 137 N C -0.392 175.318 175.510 0.334 0.000 1.169 137 N CA 0.130 53.372 53.050 0.320 0.000 0.947 137 N CB 0.265 38.952 38.487 0.333 0.000 1.061 137 N HN 0.408 nan 8.380 nan 0.000 0.466 138 N N 1.735 120.608 118.700 0.289 0.000 2.473 138 N HA -0.218 4.522 4.740 -0.000 0.000 0.298 138 N C -1.560 174.131 175.510 0.301 0.000 1.390 138 N CA 1.402 54.569 53.050 0.195 0.000 0.659 138 N CB -0.937 37.625 38.487 0.125 0.000 0.968 138 N HN 0.504 nan 8.380 nan 0.000 0.508 139 F N -0.413 119.614 119.950 0.129 0.000 2.745 139 F HA 0.814 5.341 4.527 -0.000 0.000 0.316 139 F C -1.427 174.574 175.800 0.335 0.000 1.155 139 F CA -1.307 56.781 58.000 0.147 0.000 0.937 139 F CB 1.341 40.311 39.000 -0.049 0.000 1.361 139 F HN 0.154 nan 8.300 nan 0.000 0.472 140 Y N 1.453 121.995 120.300 0.402 0.000 2.480 140 Y HA 0.602 5.152 4.550 -0.000 0.000 0.329 140 Y C -2.980 173.226 175.900 0.511 0.000 1.127 140 Y CA -1.720 56.597 58.100 0.361 0.000 1.037 140 Y CB 2.789 41.364 38.460 0.193 0.000 1.320 140 Y HN 0.534 nan 8.280 nan 0.000 0.446 141 P HA 0.286 nan 4.420 nan 0.000 0.310 141 P C 0.272 177.467 177.300 -0.175 0.000 1.309 141 P CA -0.313 62.419 63.100 -0.615 0.000 0.769 141 P CB 1.237 32.554 31.700 -0.638 0.000 1.327 142 R N -0.085 120.059 120.500 -0.593 0.000 2.103 142 R HA -0.108 4.232 4.340 -0.000 0.000 0.242 142 R C 0.254 176.469 176.300 -0.141 0.000 1.142 142 R CA 1.326 56.984 56.100 -0.738 0.000 0.960 142 R CB -0.400 29.334 30.300 -0.944 0.000 0.858 142 R HN 0.527 nan 8.270 nan 0.000 0.439 143 E N 0.990 121.145 120.200 -0.075 0.000 2.406 143 E HA 0.201 4.551 4.350 -0.000 0.000 0.258 143 E C -0.679 175.985 176.600 0.107 0.000 1.043 143 E CA 0.396 56.798 56.400 0.004 0.000 0.929 143 E CB 0.791 30.483 29.700 -0.013 0.000 0.969 143 E HN 0.323 nan 8.360 nan 0.000 0.462 144 A N 3.573 126.417 122.820 0.040 0.000 2.572 144 A HA 0.536 4.856 4.320 -0.000 0.000 0.295 144 A C -0.728 176.839 177.584 -0.030 0.000 1.072 144 A CA -0.936 51.104 52.037 0.004 0.000 0.691 144 A CB 1.683 20.584 19.000 -0.165 0.000 1.291 144 A HN 0.376 nan 8.150 nan 0.000 0.404 145 K N 1.837 122.209 120.400 -0.046 0.000 2.473 145 K HA 0.436 4.756 4.320 -0.000 0.000 0.246 145 K C -1.256 175.288 176.600 -0.093 0.000 1.011 145 K CA -0.307 55.949 56.287 -0.051 0.000 0.984 145 K CB 1.538 34.016 32.500 -0.036 0.000 1.250 145 K HN 0.443 nan 8.250 nan 0.000 0.454 146 V N 3.666 123.520 119.914 -0.099 0.000 2.339 146 V HA 0.109 4.229 4.120 -0.000 0.000 0.261 146 V C 0.103 176.098 176.094 -0.165 0.000 1.058 146 V CA -0.552 61.643 62.300 -0.175 0.000 0.897 146 V CB 0.911 32.633 31.823 -0.169 0.000 1.052 146 V HN 0.560 nan 8.190 nan 0.000 0.480 147 Q N 3.777 123.456 119.800 -0.203 0.000 2.241 147 Q HA 0.439 4.779 4.340 -0.000 0.000 0.254 147 Q C -1.394 174.483 176.000 -0.206 0.000 0.917 147 Q CA -0.179 55.553 55.803 -0.119 0.000 0.919 147 Q CB 1.266 29.961 28.738 -0.071 0.000 1.237 147 Q HN 0.652 nan 8.270 nan 0.000 0.434 148 W N 3.363 124.667 121.300 0.007 0.000 2.478 148 W HA 0.507 5.167 4.660 -0.000 0.000 0.318 148 W C -0.223 176.296 176.519 -0.001 0.000 1.062 148 W CA -0.646 56.711 57.345 0.020 0.000 1.210 148 W CB 1.428 30.912 29.460 0.040 0.000 1.325 148 W HN 0.241 nan 8.180 nan 0.000 0.496 149 K N 3.119 123.674 120.400 0.259 0.000 2.463 149 K HA 0.499 4.818 4.320 -0.000 0.000 0.255 149 K C -1.346 175.288 176.600 0.058 0.000 0.942 149 K CA -0.907 55.441 56.287 0.102 0.000 0.814 149 K CB 2.297 34.808 32.500 0.019 0.000 1.122 149 K HN 0.175 nan 8.250 nan 0.000 0.425 150 V N 2.905 122.791 119.914 -0.048 0.000 2.313 150 V HA 0.071 4.191 4.120 -0.000 0.000 0.278 150 V C 0.029 175.952 176.094 -0.285 0.000 1.017 150 V CA -0.408 61.748 62.300 -0.239 0.000 0.823 150 V CB 0.818 32.467 31.823 -0.290 0.000 1.010 150 V HN 0.905 nan 8.190 nan 0.000 0.443 151 D N 3.637 123.855 120.400 -0.303 0.000 2.911 151 D HA -0.257 4.383 4.640 -0.000 0.000 0.227 151 D C 0.953 177.179 176.300 -0.124 0.000 1.164 151 D CA 1.334 55.216 54.000 -0.197 0.000 0.782 151 D CB -0.858 39.852 40.800 -0.150 0.000 1.094 151 D HN 0.894 nan 8.370 nan 0.000 0.425 152 N N -2.518 116.118 118.700 -0.108 0.000 2.937 152 N HA -0.223 4.517 4.740 -0.000 0.000 0.248 152 N C -0.717 174.762 175.510 -0.052 0.000 1.069 152 N CA 0.736 53.746 53.050 -0.067 0.000 0.822 152 N CB -1.005 37.447 38.487 -0.058 0.000 1.122 152 N HN 0.397 nan 8.380 nan 0.000 0.554 153 A N 0.958 123.741 122.820 -0.061 0.000 2.318 153 A HA 0.658 4.978 4.320 -0.000 0.000 0.324 153 A C 0.069 177.644 177.584 -0.015 0.000 1.170 153 A CA -0.498 51.513 52.037 -0.043 0.000 0.810 153 A CB 0.800 19.763 19.000 -0.062 0.000 1.198 153 A HN 0.216 nan 8.150 nan 0.000 0.484 154 L N 2.919 124.144 121.223 0.004 0.000 2.418 154 L HA 0.222 4.562 4.340 -0.000 0.000 0.274 154 L C 0.313 177.211 176.870 0.046 0.000 1.135 154 L CA 0.084 54.946 54.840 0.035 0.000 0.870 154 L CB 0.063 42.138 42.059 0.026 0.000 1.154 154 L HN 0.548 nan 8.230 nan 0.000 0.462 155 Q N 2.781 122.634 119.800 0.089 0.000 2.274 155 Q HA 0.450 4.790 4.340 -0.000 0.000 0.256 155 Q C -0.380 175.675 176.000 0.091 0.000 0.927 155 Q CA -0.255 55.593 55.803 0.076 0.000 0.939 155 Q CB 1.715 30.500 28.738 0.077 0.000 1.201 155 Q HN 0.731 nan 8.270 nan 0.000 0.426 156 S N -0.504 115.229 115.700 0.056 0.000 2.502 156 S HA 0.752 5.222 4.470 -0.000 0.000 0.304 156 S C 0.810 175.434 174.600 0.040 0.000 1.097 156 S CA -0.098 58.135 58.200 0.055 0.000 1.045 156 S CB 1.894 65.119 63.200 0.041 0.000 1.019 156 S HN 0.897 nan 8.310 nan 0.000 0.481 157 G N 3.157 111.984 108.800 0.046 0.000 2.336 157 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.233 157 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.233 157 G C 0.665 175.576 174.900 0.018 0.000 1.053 157 G CA 0.210 45.329 45.100 0.031 0.000 0.625 157 G HN 1.068 nan 8.290 nan 0.000 0.511 158 N N 1.329 120.031 118.700 0.003 0.000 2.362 158 N HA 0.237 4.977 4.740 -0.000 0.000 0.211 158 N C 0.443 175.911 175.510 -0.070 0.000 1.170 158 N CA 1.101 54.133 53.050 -0.030 0.000 0.828 158 N CB -0.076 38.388 38.487 -0.039 0.000 1.034 158 N HN 1.012 nan 8.380 nan 0.000 0.475 159 S N -0.662 115.021 115.700 -0.029 0.000 2.600 159 S HA 0.486 4.956 4.470 -0.000 0.000 0.300 159 S C -0.786 173.838 174.600 0.039 0.000 1.087 159 S CA -0.913 57.270 58.200 -0.027 0.000 0.965 159 S CB 2.088 65.316 63.200 0.046 0.000 1.089 159 S HN 0.203 nan 8.310 nan 0.000 0.496 160 Q N 1.293 121.125 119.800 0.052 0.000 2.325 160 Q HA 0.416 4.755 4.340 -0.000 0.000 0.270 160 Q C -1.005 175.057 176.000 0.104 0.000 1.020 160 Q CA -0.596 55.246 55.803 0.065 0.000 0.785 160 Q CB 2.085 30.845 28.738 0.036 0.000 1.259 160 Q HN 0.709 nan 8.270 nan 0.000 0.452 161 E N 1.255 121.517 120.200 0.103 0.000 2.242 161 E HA 0.458 4.808 4.350 -0.000 0.000 0.275 161 E C -0.744 175.910 176.600 0.090 0.000 1.002 161 E CA -0.530 55.937 56.400 0.113 0.000 0.841 161 E CB 2.040 31.802 29.700 0.102 0.000 1.109 161 E HN 0.365 nan 8.360 nan 0.000 0.394 162 S N 1.487 117.246 115.700 0.099 0.000 2.677 162 S HA 0.358 4.828 4.470 -0.000 0.000 0.283 162 S C -1.038 173.624 174.600 0.104 0.000 1.159 162 S CA -0.660 57.593 58.200 0.087 0.000 1.001 162 S CB 0.861 64.107 63.200 0.077 0.000 1.032 162 S HN 0.278 nan 8.310 nan 0.000 0.487 163 V N 3.663 123.635 119.914 0.097 0.000 2.483 163 V HA 0.527 4.647 4.120 -0.000 0.000 0.295 163 V C 0.988 177.152 176.094 0.117 0.000 1.035 163 V CA -0.781 61.590 62.300 0.118 0.000 0.896 163 V CB 1.621 33.499 31.823 0.092 0.000 0.986 163 V HN 0.830 nan 8.190 nan 0.000 0.447 164 T N 2.529 117.163 114.554 0.134 0.000 2.898 164 T HA 0.161 4.511 4.350 -0.000 0.000 0.301 164 T C 0.050 174.819 174.700 0.115 0.000 1.049 164 T CA 0.034 62.196 62.100 0.102 0.000 1.095 164 T CB 0.650 69.566 68.868 0.079 0.000 0.976 164 T HN 0.882 nan 8.240 nan 0.000 0.539 165 E N 2.671 122.908 120.200 0.061 0.000 2.316 165 E HA 0.081 4.431 4.350 -0.000 0.000 0.275 165 E C 0.013 176.577 176.600 -0.060 0.000 1.029 165 E CA -0.037 56.384 56.400 0.036 0.000 0.871 165 E CB 0.416 30.130 29.700 0.023 0.000 1.022 165 E HN 0.481 nan 8.360 nan 0.000 0.418 166 Q N 3.019 122.717 119.800 -0.170 0.000 2.859 166 Q HA -0.185 4.155 4.340 -0.000 0.000 0.364 166 Q C -0.644 175.215 176.000 -0.234 0.000 1.067 166 Q CA 0.788 56.358 55.803 -0.388 0.000 1.162 166 Q CB 0.199 28.663 28.738 -0.456 0.000 1.023 166 Q HN 0.603 nan 8.270 nan 0.000 0.415 167 D N 0.573 120.837 120.400 -0.227 0.000 2.488 167 D HA -0.054 4.586 4.640 -0.000 0.000 0.238 167 D C 0.806 177.030 176.300 -0.126 0.000 1.138 167 D CA 0.421 54.339 54.000 -0.138 0.000 0.873 167 D CB 0.749 41.480 40.800 -0.115 0.000 1.183 167 D HN 0.492 nan 8.370 nan 0.000 0.458 168 S N 2.097 117.747 115.700 -0.083 0.000 2.660 168 S HA -0.002 4.468 4.470 -0.000 0.000 0.223 168 S C 1.216 175.779 174.600 -0.061 0.000 0.963 168 S CA 0.368 58.528 58.200 -0.067 0.000 0.932 168 S CB 0.203 63.380 63.200 -0.038 0.000 0.775 168 S HN 0.393 nan 8.310 nan 0.000 0.531 169 K N 1.180 121.540 120.400 -0.068 0.000 2.410 169 K HA 0.166 4.486 4.320 -0.000 0.000 0.204 169 K C 0.485 177.041 176.600 -0.072 0.000 1.268 169 K CA 1.059 57.312 56.287 -0.057 0.000 0.896 169 K CB 0.359 32.836 32.500 -0.038 0.000 1.401 169 K HN 0.436 nan 8.250 nan 0.000 0.479 170 D N -1.248 119.102 120.400 -0.084 0.000 2.431 170 D HA 0.174 4.814 4.640 -0.000 0.000 0.213 170 D C -0.569 175.645 176.300 -0.144 0.000 1.130 170 D CA -0.032 53.912 54.000 -0.093 0.000 0.834 170 D CB 0.652 41.417 40.800 -0.058 0.000 0.985 170 D HN -0.049 nan 8.370 nan 0.000 0.504 171 S N -0.625 114.964 115.700 -0.185 0.000 3.587 171 S HA -0.179 4.291 4.470 -0.000 0.000 0.337 171 S C 0.406 174.827 174.600 -0.298 0.000 1.119 171 S CA 1.019 59.056 58.200 -0.271 0.000 0.976 171 S CB -2.602 60.411 63.200 -0.311 0.000 0.922 171 S HN 0.818 nan 8.310 nan 0.000 0.503 172 T N -1.201 113.205 114.554 -0.246 0.000 2.925 172 T HA 0.756 5.106 4.350 -0.000 0.000 0.285 172 T C 0.112 174.588 174.700 -0.374 0.000 1.021 172 T CA -0.791 61.166 62.100 -0.237 0.000 1.042 172 T CB 1.075 69.887 68.868 -0.093 0.000 1.037 172 T HN 0.164 nan 8.240 nan 0.000 0.481 173 Y N 0.397 120.460 120.300 -0.396 0.000 2.378 173 Y HA 0.680 5.230 4.550 -0.000 0.000 0.351 173 Y C 1.048 176.704 175.900 -0.407 0.000 1.351 173 Y CA -0.880 56.944 58.100 -0.460 0.000 1.616 173 Y CB 0.856 38.925 38.460 -0.652 0.000 1.622 173 Y HN 0.773 nan 8.280 nan 0.000 0.568 174 S N 0.140 115.865 115.700 0.042 0.000 2.542 174 S HA 0.500 4.970 4.470 -0.000 0.000 0.276 174 S C -1.906 172.906 174.600 0.353 0.000 1.148 174 S CA -0.728 57.657 58.200 0.307 0.000 0.886 174 S CB 1.533 64.853 63.200 0.200 0.000 1.109 174 S HN 0.514 nan 8.310 nan 0.000 0.458 175 L N 2.497 123.965 121.223 0.409 0.000 2.370 175 L HA 0.844 5.184 4.340 -0.000 0.000 0.266 175 L C -0.693 176.290 176.870 0.188 0.000 1.002 175 L CA -0.224 54.772 54.840 0.259 0.000 0.818 175 L CB 2.015 44.206 42.059 0.221 0.000 1.325 175 L HN 0.747 nan 8.230 nan 0.000 0.418 176 S N 1.896 117.695 115.700 0.164 0.000 2.733 176 S HA 0.459 4.929 4.470 -0.000 0.000 0.307 176 S C -0.709 174.005 174.600 0.191 0.000 1.127 176 S CA -0.529 57.776 58.200 0.176 0.000 1.097 176 S CB 1.485 64.777 63.200 0.153 0.000 1.003 176 S HN 0.544 nan 8.310 nan 0.000 0.477 177 S N 2.875 118.726 115.700 0.251 0.000 2.499 177 S HA 0.625 5.095 4.470 -0.000 0.000 0.279 177 S C -0.405 174.476 174.600 0.469 0.000 1.219 177 S CA -0.259 58.166 58.200 0.374 0.000 1.062 177 S CB 0.536 64.013 63.200 0.461 0.000 0.978 177 S HN 0.794 nan 8.310 nan 0.000 0.489 178 T N 5.634 120.348 114.554 0.267 0.000 2.833 178 T HA 0.346 4.696 4.350 -0.000 0.000 0.297 178 T C -0.670 173.925 174.700 -0.174 0.000 1.015 178 T CA -0.383 61.761 62.100 0.074 0.000 0.963 178 T CB 0.725 69.617 68.868 0.040 0.000 0.955 178 T HN 0.529 nan 8.240 nan 0.000 0.449 179 L N 4.485 125.381 121.223 -0.546 0.000 2.260 179 L HA 0.469 4.808 4.340 -0.000 0.000 0.289 179 L C -0.004 176.638 176.870 -0.379 0.000 1.057 179 L CA 0.133 54.547 54.840 -0.711 0.000 0.811 179 L CB 0.585 41.799 42.059 -1.409 0.000 1.184 179 L HN 0.553 nan 8.230 nan 0.000 0.429 180 T N 6.043 120.456 114.554 -0.235 0.000 2.799 180 T HA 0.626 4.976 4.350 -0.000 0.000 0.286 180 T C -0.286 174.353 174.700 -0.102 0.000 0.973 180 T CA -0.416 61.595 62.100 -0.148 0.000 1.035 180 T CB 1.136 69.945 68.868 -0.099 0.000 0.932 180 T HN 0.449 nan 8.240 nan 0.000 0.469 181 L N 1.534 122.713 121.223 -0.073 0.000 2.479 181 L HA 0.548 4.888 4.340 -0.000 0.000 0.255 181 L C 0.455 177.329 176.870 0.007 0.000 1.026 181 L CA -1.095 53.745 54.840 0.001 0.000 0.842 181 L CB 2.516 44.628 42.059 0.088 0.000 1.444 181 L HN 0.803 nan 8.230 nan 0.000 0.409 182 S N -0.374 115.356 115.700 0.049 0.000 2.634 182 S HA 0.192 4.662 4.470 -0.000 0.000 0.261 182 S C 0.738 175.388 174.600 0.083 0.000 1.271 182 S CA -0.392 57.835 58.200 0.044 0.000 0.985 182 S CB 1.294 64.523 63.200 0.048 0.000 0.968 182 S HN 0.702 nan 8.310 nan 0.000 0.568 183 K N 0.234 120.672 120.400 0.064 0.000 2.097 183 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 183 K C 2.330 179.008 176.600 0.130 0.000 1.050 183 K CA 1.151 57.500 56.287 0.103 0.000 0.938 183 K CB -0.791 31.746 32.500 0.061 0.000 0.718 183 K HN 0.755 nan 8.250 nan 0.000 0.442 184 A N 1.283 124.155 122.820 0.087 0.000 1.902 184 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 184 A C 1.660 179.292 177.584 0.080 0.000 1.181 184 A CA 1.897 53.974 52.037 0.067 0.000 0.623 184 A CB -0.313 18.714 19.000 0.046 0.000 0.818 184 A HN 0.241 nan 8.150 nan 0.000 0.443 185 D N -2.811 117.667 120.400 0.130 0.000 2.323 185 D HA 0.008 4.648 4.640 -0.000 0.000 0.209 185 D C 1.396 177.873 176.300 0.294 0.000 0.973 185 D CA 0.599 54.712 54.000 0.188 0.000 0.874 185 D CB -0.052 40.869 40.800 0.202 0.000 0.930 185 D HN 0.571 nan 8.370 nan 0.000 0.521 186 Y N 1.457 121.847 120.300 0.150 0.000 2.347 186 Y HA 0.051 4.601 4.550 -0.000 0.000 0.294 186 Y C 1.502 177.511 175.900 0.182 0.000 1.117 186 Y CA 0.855 59.085 58.100 0.216 0.000 1.184 186 Y CB 0.353 38.873 38.460 0.100 0.000 1.047 186 Y HN -0.191 nan 8.280 nan 0.000 0.546 187 E N 1.249 121.486 120.200 0.062 0.000 2.505 187 E HA -0.081 4.269 4.350 -0.000 0.000 0.197 187 E C 0.323 176.847 176.600 -0.127 0.000 1.111 187 E CA 0.631 57.006 56.400 -0.042 0.000 0.887 187 E CB -0.284 29.438 29.700 0.038 0.000 0.913 187 E HN 0.700 nan 8.360 nan 0.000 0.517 188 K N -0.779 119.481 120.400 -0.234 0.000 2.644 188 K HA 0.265 4.585 4.320 -0.000 0.000 0.198 188 K C -0.419 175.776 176.600 -0.676 0.000 1.113 188 K CA -0.337 55.712 56.287 -0.397 0.000 1.073 188 K CB 0.289 32.548 32.500 -0.401 0.000 0.811 188 K HN -0.042 nan 8.250 nan 0.000 0.508 189 H N 0.156 119.147 119.070 -0.131 0.000 2.894 189 H HA 0.224 4.780 4.556 -0.000 0.000 0.367 189 H C -0.277 174.851 175.328 -0.333 0.000 1.144 189 H CA -1.223 54.673 56.048 -0.253 0.000 1.180 189 H CB 2.170 31.715 29.762 -0.360 0.000 1.758 189 H HN 0.076 nan 8.280 nan 0.000 0.541 190 K N 0.658 120.938 120.400 -0.199 0.000 2.103 190 K HA 0.201 4.521 4.320 -0.000 0.000 0.215 190 K C -0.160 176.270 176.600 -0.284 0.000 1.027 190 K CA 0.000 56.182 56.287 -0.176 0.000 0.953 190 K CB -0.097 32.343 32.500 -0.101 0.000 0.904 190 K HN 0.152 nan 8.250 nan 0.000 0.454 191 V N 2.743 122.486 119.914 -0.285 0.000 2.405 191 V HA 0.099 4.219 4.120 -0.000 0.000 0.264 191 V C -0.986 174.857 176.094 -0.418 0.000 1.048 191 V CA -0.275 61.859 62.300 -0.276 0.000 0.966 191 V CB -0.778 30.949 31.823 -0.161 0.000 1.015 191 V HN 0.215 nan 8.190 nan 0.000 0.477 192 Y N 3.709 123.736 120.300 -0.455 0.000 2.367 192 Y HA 0.639 5.189 4.550 -0.000 0.000 0.342 192 Y C 0.584 176.305 175.900 -0.299 0.000 0.979 192 Y CA -0.108 57.748 58.100 -0.407 0.000 1.161 192 Y CB 1.276 39.370 38.460 -0.610 0.000 1.155 192 Y HN 0.724 nan 8.280 nan 0.000 0.503 193 A N 1.890 124.753 122.820 0.071 0.000 2.312 193 A HA 0.789 5.109 4.320 -0.000 0.000 0.310 193 A C -1.193 176.422 177.584 0.052 0.000 1.139 193 A CA -0.668 51.395 52.037 0.043 0.000 0.886 193 A CB 1.307 20.293 19.000 -0.024 0.000 1.350 193 A HN 0.800 nan 8.150 nan 0.000 0.479 194 c N 0.483 118.999 118.600 -0.140 0.000 2.781 194 c HA 0.512 5.082 4.570 -0.000 0.000 0.348 194 c C -0.667 173.230 174.090 -0.322 0.000 1.051 194 c CA -0.422 55.643 56.329 -0.439 0.000 1.347 194 c CB -0.433 41.691 42.510 -0.644 0.000 1.846 194 c HN 0.869 nan 8.230 nan 0.000 0.473 195 E N 4.122 124.154 120.200 -0.280 0.000 1.963 195 E HA 0.340 4.690 4.350 -0.000 0.000 0.274 195 E C -0.620 175.857 176.600 -0.205 0.000 1.061 195 E CA -0.049 56.237 56.400 -0.190 0.000 0.847 195 E CB 0.967 30.593 29.700 -0.124 0.000 1.083 195 E HN 0.658 nan 8.360 nan 0.000 0.402 196 V N 4.527 124.321 119.914 -0.199 0.000 2.368 196 V HA 0.140 4.260 4.120 -0.000 0.000 0.266 196 V C 0.238 176.257 176.094 -0.124 0.000 1.045 196 V CA -0.279 61.907 62.300 -0.190 0.000 0.899 196 V CB 1.384 33.071 31.823 -0.227 0.000 1.006 196 V HN 0.558 nan 8.190 nan 0.000 0.470 197 T N 5.054 119.550 114.554 -0.095 0.000 2.749 197 T HA 0.505 4.855 4.350 -0.000 0.000 0.287 197 T C -0.668 174.035 174.700 0.005 0.000 0.970 197 T CA -0.185 61.886 62.100 -0.049 0.000 0.980 197 T CB 0.555 69.395 68.868 -0.047 0.000 0.924 197 T HN 0.791 nan 8.240 nan 0.000 0.456 198 H N 1.158 120.163 119.070 -0.109 0.000 2.895 198 H HA 0.338 4.894 4.556 -0.000 0.000 0.373 198 H C 0.838 176.135 175.328 -0.052 0.000 1.174 198 H CA -0.693 55.296 56.048 -0.099 0.000 1.144 198 H CB 1.729 31.404 29.762 -0.146 0.000 1.793 198 H HN 0.471 nan 8.280 nan 0.000 0.551 199 Q N 2.347 121.716 119.800 -0.718 0.000 2.135 199 Q HA -0.064 4.276 4.340 -0.000 0.000 0.204 199 Q C 0.913 176.651 176.000 -0.436 0.000 0.981 199 Q CA 1.696 57.189 55.803 -0.517 0.000 0.856 199 Q CB -0.255 28.220 28.738 -0.439 0.000 0.902 199 Q HN 0.898 nan 8.270 nan 0.000 0.425 200 G N 0.417 108.827 108.800 -0.650 0.000 3.327 200 G HA2 0.274 4.234 3.960 -0.000 0.000 0.240 200 G HA3 0.274 4.234 3.960 -0.000 0.000 0.240 200 G C -0.145 174.786 174.900 0.052 0.000 1.222 200 G CA -0.202 44.853 45.100 -0.075 0.000 0.871 200 G HN 0.117 nan 8.290 nan 0.000 0.525 201 L N -0.257 120.957 121.223 -0.016 0.000 2.365 201 L HA 0.325 4.665 4.340 -0.000 0.000 0.273 201 L C 1.248 178.102 176.870 -0.026 0.000 1.000 201 L CA -0.560 54.282 54.840 0.003 0.000 0.819 201 L CB 2.201 44.268 42.059 0.013 0.000 1.284 201 L HN 0.066 nan 8.230 nan 0.000 0.418 202 S N 0.226 115.914 115.700 -0.019 0.000 2.345 202 S HA -0.051 4.419 4.470 -0.000 0.000 0.219 202 S C 0.584 175.168 174.600 -0.027 0.000 1.031 202 S CA 1.066 59.253 58.200 -0.023 0.000 0.984 202 S CB 0.079 63.269 63.200 -0.017 0.000 0.874 202 S HN 0.736 nan 8.310 nan 0.000 0.451 203 S N 1.719 117.402 115.700 -0.028 0.000 2.498 203 S HA 0.517 4.987 4.470 -0.000 0.000 0.317 203 S C -3.232 171.345 174.600 -0.039 0.000 1.090 203 S CA -1.797 56.384 58.200 -0.032 0.000 1.089 203 S CB 1.246 64.428 63.200 -0.030 0.000 0.997 203 S HN -0.099 nan 8.310 nan 0.000 0.470 204 P HA 0.029 nan 4.420 nan 0.000 0.247 204 P C -0.450 176.814 177.300 -0.061 0.000 1.141 204 P CA 0.242 63.312 63.100 -0.050 0.000 0.858 204 P CB 0.116 31.787 31.700 -0.048 0.000 0.804 205 V N 4.674 124.545 119.914 -0.072 0.000 2.617 205 V HA 0.348 4.468 4.120 -0.000 0.000 0.298 205 V C 0.284 176.316 176.094 -0.104 0.000 1.048 205 V CA 0.072 62.324 62.300 -0.081 0.000 0.964 205 V CB 1.805 33.579 31.823 -0.082 0.000 1.004 205 V HN 0.439 nan 8.190 nan 0.000 0.466 206 T N 5.338 119.834 114.554 -0.096 0.000 2.888 206 T HA 0.590 4.940 4.350 -0.000 0.000 0.284 206 T C -0.847 173.795 174.700 -0.097 0.000 1.017 206 T CA -0.741 61.297 62.100 -0.103 0.000 1.022 206 T CB 1.561 70.380 68.868 -0.081 0.000 1.013 206 T HN 0.483 nan 8.240 nan 0.000 0.465 207 K N 2.010 122.348 120.400 -0.102 0.000 2.579 207 K HA 0.553 4.873 4.320 -0.000 0.000 0.250 207 K C -0.452 176.147 176.600 -0.001 0.000 0.952 207 K CA -0.417 55.829 56.287 -0.069 0.000 0.857 207 K CB 1.256 33.688 32.500 -0.114 0.000 1.123 207 K HN 0.781 nan 8.250 nan 0.000 0.433 208 S N 1.623 117.346 115.700 0.040 0.000 2.759 208 S HA 0.848 5.318 4.470 -0.000 0.000 0.310 208 S C -0.753 173.977 174.600 0.217 0.000 1.123 208 S CA -0.850 57.396 58.200 0.077 0.000 0.959 208 S CB 0.862 64.055 63.200 -0.012 0.000 1.172 208 S HN 0.408 nan 8.310 nan 0.000 0.539 209 F N -1.450 118.573 119.950 0.120 0.000 2.608 209 F HA 0.579 5.106 4.527 -0.000 0.000 0.309 209 F C -1.031 174.855 175.800 0.143 0.000 1.103 209 F CA -1.114 56.958 58.000 0.120 0.000 0.954 209 F CB 0.676 39.754 39.000 0.131 0.000 1.267 209 F HN 0.621 nan 8.300 nan 0.000 0.444 210 N N 3.184 122.035 118.700 0.251 0.000 2.520 210 N HA 0.276 5.016 4.740 -0.000 0.000 0.273 210 N C -0.386 175.320 175.510 0.328 0.000 1.155 210 N CA -0.683 52.472 53.050 0.176 0.000 0.967 210 N CB 1.119 39.679 38.487 0.121 0.000 1.092 210 N HN 0.576 nan 8.380 nan 0.000 0.457 211 R N 0.000 120.648 120.500 0.246 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.275 56.100 0.291 0.000 0.921 211 R CB 0.000 30.445 30.300 0.241 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535