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 3hmx_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQGIS SWLAWYQQKP EKAPKSLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ YNIYPYTFGQ DATA SEQUENCE GTKLEIKRTV 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 0.000 176.326 176.300 0.044 0.000 2.045 1 D CA 0.000 54.026 54.000 0.043 0.000 0.868 1 D CB 0.000 40.826 40.800 0.043 0.000 0.688 2 I N 1.600 122.199 120.570 0.048 0.000 2.396 2 I HA 0.048 4.215 4.170 -0.006 0.000 0.289 2 I C 0.144 176.287 176.117 0.044 0.000 1.056 2 I CA -0.451 60.876 61.300 0.044 0.000 1.365 2 I CB 0.540 38.565 38.000 0.041 0.000 1.407 2 I HN -0.023 nan 8.210 nan 0.000 0.509 3 Q N 7.165 126.994 119.800 0.048 0.000 2.307 3 Q HA 0.324 4.661 4.340 -0.006 0.000 0.259 3 Q C -0.423 175.613 176.000 0.059 0.000 0.998 3 Q CA -0.147 55.689 55.803 0.055 0.000 0.923 3 Q CB 1.114 29.884 28.738 0.054 0.000 1.196 3 Q HN 0.442 nan 8.270 nan 0.000 0.416 4 M N 1.976 121.615 119.600 0.065 0.000 2.144 4 M HA 0.299 4.776 4.480 -0.006 0.000 0.356 4 M C -0.164 176.193 176.300 0.095 0.000 1.217 4 M CA -0.166 55.175 55.300 0.068 0.000 1.087 4 M CB 0.946 33.577 32.600 0.052 0.000 1.609 4 M HN 0.255 nan 8.290 nan 0.000 0.467 5 T N 3.690 118.304 114.554 0.100 0.000 2.963 5 T HA 0.382 4.728 4.350 -0.006 0.000 0.328 5 T C -0.113 174.666 174.700 0.132 0.000 1.048 5 T CA -0.520 61.646 62.100 0.111 0.000 1.033 5 T CB 1.065 69.989 68.868 0.093 0.000 1.010 5 T HN 0.533 nan 8.240 nan 0.000 0.469 6 Q N 1.896 121.787 119.800 0.152 0.000 2.260 6 Q HA 0.690 5.026 4.340 -0.006 0.000 0.242 6 Q C -0.230 175.859 176.000 0.148 0.000 0.932 6 Q CA -0.534 55.379 55.803 0.182 0.000 0.891 6 Q CB 1.114 29.985 28.738 0.221 0.000 1.222 6 Q HN 0.771 nan 8.270 nan 0.000 0.453 7 S N 0.981 116.770 115.700 0.148 0.000 2.535 7 S HA 0.628 5.094 4.470 -0.006 0.000 0.272 7 S C -2.937 171.721 174.600 0.096 0.000 1.149 7 S CA -1.521 56.743 58.200 0.107 0.000 0.888 7 S CB 1.637 64.890 63.200 0.087 0.000 1.110 7 S HN 0.277 nan 8.310 nan 0.000 0.463 8 P HA 0.443 nan 4.420 nan 0.000 0.277 8 P C 0.544 177.889 177.300 0.075 0.000 1.240 8 P CA -0.575 62.564 63.100 0.065 0.000 0.798 8 P CB 0.641 32.371 31.700 0.050 0.000 0.979 9 S N -0.588 115.154 115.700 0.070 0.000 2.465 9 S HA -0.011 4.456 4.470 -0.006 0.000 0.241 9 S C 0.818 175.458 174.600 0.067 0.000 1.000 9 S CA 1.285 59.528 58.200 0.072 0.000 0.964 9 S CB -0.379 62.859 63.200 0.063 0.000 0.763 9 S HN 0.693 nan 8.310 nan 0.000 0.512 10 S N -0.582 115.157 115.700 0.064 0.000 2.614 10 S HA 0.539 5.005 4.470 -0.006 0.000 0.280 10 S C -1.983 172.657 174.600 0.066 0.000 1.111 10 S CA -0.960 57.282 58.200 0.069 0.000 0.847 10 S CB 0.489 63.725 63.200 0.060 0.000 1.079 10 S HN 0.258 nan 8.310 nan 0.000 0.452 11 L N 0.235 121.507 121.223 0.082 0.000 2.654 11 L HA 1.021 5.357 4.340 -0.006 0.000 0.257 11 L C -0.896 176.049 176.870 0.124 0.000 1.093 11 L CA -0.619 54.270 54.840 0.083 0.000 0.903 11 L CB 1.041 43.136 42.059 0.059 0.000 1.520 11 L HN 0.788 nan 8.230 nan 0.000 0.402 12 S N -0.799 114.981 115.700 0.133 0.000 2.557 12 S HA 1.030 5.496 4.470 -0.006 0.000 0.291 12 S C -0.568 174.135 174.600 0.171 0.000 1.116 12 S CA 0.019 58.333 58.200 0.190 0.000 0.992 12 S CB 1.341 64.676 63.200 0.225 0.000 1.028 12 S HN 1.658 nan 8.310 nan 0.000 0.484 13 A N 2.026 124.981 122.820 0.225 0.000 2.569 13 A HA 0.930 5.246 4.320 -0.006 0.000 0.290 13 A C -0.358 177.376 177.584 0.250 0.000 1.136 13 A CA -0.869 51.273 52.037 0.175 0.000 0.710 13 A CB 1.371 20.427 19.000 0.094 0.000 1.303 13 A HN 0.803 nan 8.150 nan 0.000 0.413 14 S N -0.717 115.080 115.700 0.161 0.000 2.690 14 S HA 0.544 5.010 4.470 -0.006 0.000 0.291 14 S C -0.089 174.615 174.600 0.174 0.000 1.138 14 S CA -0.585 57.713 58.200 0.163 0.000 1.013 14 S CB 1.525 64.766 63.200 0.069 0.000 1.053 14 S HN 0.713 nan 8.310 nan 0.000 0.539 15 V N 1.941 121.964 119.914 0.181 0.000 2.493 15 V HA 0.414 4.530 4.120 -0.006 0.000 0.292 15 V C 1.316 177.431 176.094 0.035 0.000 1.016 15 V CA 1.535 63.910 62.300 0.125 0.000 1.097 15 V CB -0.170 31.732 31.823 0.131 0.000 0.947 15 V HN 1.287 nan 8.190 nan 0.000 0.479 16 G N 3.782 112.572 108.800 -0.016 0.000 2.179 16 G HA2 -0.154 3.803 3.960 -0.006 0.000 0.220 16 G HA3 -0.154 3.803 3.960 -0.006 0.000 0.220 16 G C -0.150 174.718 174.900 -0.053 0.000 0.990 16 G CA -0.130 44.947 45.100 -0.039 0.000 0.646 16 G HN 0.643 nan 8.290 nan 0.000 0.517 17 D N -0.162 120.204 120.400 -0.057 0.000 2.312 17 D HA 0.465 5.101 4.640 -0.006 0.000 0.248 17 D C 0.664 176.903 176.300 -0.102 0.000 1.086 17 D CA -0.355 53.608 54.000 -0.061 0.000 0.948 17 D CB 0.871 41.648 40.800 -0.037 0.000 1.162 17 D HN 0.311 nan 8.370 nan 0.000 0.446 18 R N 1.076 121.520 120.500 -0.092 0.000 2.202 18 R HA 0.384 4.720 4.340 -0.006 0.000 0.334 18 R C -0.775 175.456 176.300 -0.116 0.000 1.036 18 R CA -0.503 55.528 56.100 -0.116 0.000 0.878 18 R CB 0.182 30.425 30.300 -0.094 0.000 1.067 18 R HN 0.289 nan 8.270 nan 0.000 0.457 19 V N 0.772 120.592 119.914 -0.157 0.000 2.815 19 V HA 0.712 4.828 4.120 -0.006 0.000 0.314 19 V C -0.603 175.383 176.094 -0.181 0.000 1.064 19 V CA -0.667 61.541 62.300 -0.154 0.000 0.952 19 V CB 2.180 33.897 31.823 -0.177 0.000 1.020 19 V HN 0.706 nan 8.190 nan 0.000 0.439 20 T N 4.549 119.012 114.554 -0.150 0.000 3.050 20 T HA 0.582 4.928 4.350 -0.006 0.000 0.310 20 T C -0.404 174.215 174.700 -0.134 0.000 0.978 20 T CA -0.127 61.877 62.100 -0.160 0.000 1.013 20 T CB 0.893 69.694 68.868 -0.112 0.000 1.000 20 T HN 0.660 nan 8.240 nan 0.000 0.447 21 I N 3.147 123.600 120.570 -0.196 0.000 2.532 21 I HA 0.486 4.652 4.170 -0.006 0.000 0.292 21 I C 1.164 177.275 176.117 -0.010 0.000 1.014 21 I CA -0.511 60.728 61.300 -0.102 0.000 1.340 21 I CB 1.370 39.284 38.000 -0.144 0.000 1.422 21 I HN 0.653 nan 8.210 nan 0.000 0.528 22 T N 1.808 116.446 114.554 0.140 0.000 2.942 22 T HA 0.651 4.997 4.350 -0.006 0.000 0.289 22 T C -0.825 174.118 174.700 0.405 0.000 1.044 22 T CA -0.725 61.521 62.100 0.244 0.000 1.023 22 T CB 1.888 70.845 68.868 0.148 0.000 1.123 22 T HN 0.737 nan 8.240 nan 0.000 0.512 23 c N 1.788 120.640 118.600 0.421 0.000 2.985 23 c HA 0.882 5.448 4.570 -0.006 0.000 0.332 23 c C -1.494 172.775 174.090 0.298 0.000 1.164 23 c CA -0.647 55.884 56.329 0.336 0.000 1.347 23 c CB 0.947 43.602 42.510 0.242 0.000 1.764 23 c HN 1.340 nan 8.230 nan 0.000 0.489 24 R N 3.925 124.552 120.500 0.211 0.000 2.626 24 R HA 0.836 5.172 4.340 -0.006 0.000 0.274 24 R C -1.120 175.271 176.300 0.152 0.000 1.031 24 R CA -0.505 55.711 56.100 0.194 0.000 0.898 24 R CB 1.422 31.792 30.300 0.117 0.000 1.222 24 R HN 0.881 nan 8.270 nan 0.000 0.455 25 A N 1.063 123.982 122.820 0.166 0.000 2.312 25 A HA 0.405 4.721 4.320 -0.006 0.000 0.328 25 A C 1.000 178.632 177.584 0.081 0.000 1.158 25 A CA -0.415 51.693 52.037 0.118 0.000 0.821 25 A CB 1.409 20.496 19.000 0.144 0.000 1.170 25 A HN 0.959 nan 8.150 nan 0.000 0.490 26 S N 1.183 116.921 115.700 0.063 0.000 2.474 26 S HA -0.067 4.399 4.470 -0.006 0.000 0.235 26 S C 0.746 175.372 174.600 0.043 0.000 0.997 26 S CA 1.341 59.571 58.200 0.049 0.000 0.949 26 S CB -0.236 62.991 63.200 0.045 0.000 0.766 26 S HN 0.773 nan 8.310 nan 0.000 0.517 27 Q N -0.613 119.217 119.800 0.049 0.000 3.323 27 Q HA 0.633 4.969 4.340 -0.006 0.000 0.329 27 Q C -0.284 175.747 176.000 0.052 0.000 0.939 27 Q CA -0.809 55.020 55.803 0.042 0.000 0.828 27 Q CB 0.819 29.580 28.738 0.038 0.000 1.564 27 Q HN 0.354 nan 8.270 nan 0.000 0.463 28 G N 0.713 109.539 108.800 0.044 0.000 2.348 28 G HA2 0.515 4.471 3.960 -0.006 0.000 0.312 28 G HA3 0.515 4.471 3.960 -0.006 0.000 0.312 28 G C 0.080 175.018 174.900 0.062 0.000 1.126 28 G CA -0.375 44.755 45.100 0.049 0.000 0.865 28 G HN 0.572 nan 8.290 nan 0.000 0.474 29 I N -0.013 120.611 120.570 0.089 0.000 3.994 29 I HA 0.397 4.563 4.170 -0.006 0.000 0.323 29 I C 0.767 176.872 176.117 -0.020 0.000 1.501 29 I CA -0.011 61.320 61.300 0.050 0.000 1.112 29 I CB 0.152 38.144 38.000 -0.014 0.000 1.254 29 I HN 0.622 nan 8.210 nan 0.000 0.495 30 S N 1.721 117.400 115.700 -0.034 0.000 4.116 30 S HA -0.319 4.147 4.470 -0.006 0.000 0.623 30 S C 0.963 175.422 174.600 -0.236 0.000 1.933 30 S CA 1.704 59.773 58.200 -0.219 0.000 4.224 30 S CB -1.490 61.432 63.200 -0.464 0.000 0.208 30 S HN 0.641 nan 8.310 nan 0.000 0.527 31 S N 0.369 115.662 115.700 -0.680 0.000 2.663 31 S HA 0.327 4.793 4.470 -0.006 0.000 0.243 31 S C -0.566 173.675 174.600 -0.598 0.000 1.009 31 S CA -0.181 57.736 58.200 -0.472 0.000 0.988 31 S CB -0.054 62.871 63.200 -0.458 0.000 0.896 31 S HN 0.521 nan 8.310 nan 0.000 0.502 32 W N 2.359 123.406 121.300 -0.422 0.000 1.438 32 W HA 0.528 5.185 4.660 -0.006 0.000 0.455 32 W C -0.302 175.517 176.519 -1.168 0.000 0.656 32 W CA -0.721 56.037 57.345 -0.979 0.000 2.049 32 W CB -0.130 28.742 29.460 -0.980 0.000 1.683 32 W HN 0.126 nan 8.180 nan 0.000 0.228 33 L N 2.098 122.968 121.223 -0.589 0.000 2.408 33 L HA 0.853 5.190 4.340 -0.006 0.000 0.268 33 L C -0.385 176.451 176.870 -0.058 0.000 0.986 33 L CA -0.648 53.898 54.840 -0.491 0.000 0.820 33 L CB 1.426 42.925 42.059 -0.933 0.000 1.303 33 L HN 0.089 nan 8.230 nan 0.000 0.411 34 A N 3.373 126.193 122.820 0.000 0.000 2.356 34 A HA 0.801 5.117 4.320 -0.006 0.000 0.323 34 A C -2.004 175.348 177.584 -0.387 0.000 1.119 34 A CA -0.448 51.550 52.037 -0.064 0.000 0.790 34 A CB 0.793 19.742 19.000 -0.085 0.000 1.273 34 A HN 0.728 nan 8.150 nan 0.000 0.452 35 W N 0.383 121.526 121.300 -0.262 0.000 2.587 35 W HA 0.646 5.302 4.660 -0.006 0.000 0.324 35 W C -1.130 175.169 176.519 -0.367 0.000 1.040 35 W CA 0.108 57.365 57.345 -0.146 0.000 1.222 35 W CB 1.427 30.898 29.460 0.018 0.000 1.381 35 W HN 0.619 nan 8.180 nan 0.000 0.483 36 Y N 1.046 121.610 120.300 0.439 0.000 2.509 36 Y HA 0.421 4.968 4.550 -0.006 0.000 0.341 36 Y C 0.025 176.046 175.900 0.201 0.000 1.038 36 Y CA -1.432 56.835 58.100 0.278 0.000 1.089 36 Y CB 1.816 40.416 38.460 0.233 0.000 1.241 36 Y HN 0.316 nan 8.280 nan 0.000 0.468 37 Q N 2.554 122.435 119.800 0.136 0.000 2.333 37 Q HA 0.443 4.779 4.340 -0.006 0.000 0.267 37 Q C -1.654 174.284 176.000 -0.104 0.000 1.012 37 Q CA -0.822 54.814 55.803 -0.278 0.000 0.824 37 Q CB 2.142 30.619 28.738 -0.434 0.000 1.290 37 Q HN 0.840 nan 8.270 nan 0.000 0.449 38 Q N 2.920 122.645 119.800 -0.124 0.000 2.375 38 Q HA 0.457 4.793 4.340 -0.006 0.000 0.271 38 Q C -1.558 174.424 176.000 -0.031 0.000 1.074 38 Q CA -0.629 55.170 55.803 -0.007 0.000 0.808 38 Q CB 2.080 30.897 28.738 0.132 0.000 1.327 38 Q HN 0.606 nan 8.270 nan 0.000 0.441 39 K N 3.011 123.410 120.400 -0.001 0.000 2.221 39 K HA 0.400 4.716 4.320 -0.006 0.000 0.243 39 K C -1.963 174.655 176.600 0.030 0.000 0.968 39 K CA -2.031 54.268 56.287 0.019 0.000 0.846 39 K CB 1.284 33.799 32.500 0.024 0.000 1.141 39 K HN 0.354 nan 8.250 nan 0.000 0.434 40 P HA -0.284 nan 4.420 nan 0.000 0.211 40 P C 0.107 177.423 177.300 0.027 0.000 1.038 40 P CA 1.769 64.891 63.100 0.037 0.000 0.988 40 P CB 0.213 31.933 31.700 0.033 0.000 0.758 41 E N -2.189 118.022 120.200 0.018 0.000 2.474 41 E HA 0.057 4.404 4.350 -0.006 0.000 0.195 41 E C 0.295 176.897 176.600 0.004 0.000 1.039 41 E CA -0.051 56.355 56.400 0.010 0.000 0.881 41 E CB 0.087 29.792 29.700 0.008 0.000 0.970 41 E HN 0.149 nan 8.360 nan 0.000 0.486 42 K N 0.952 121.356 120.400 0.007 0.000 2.107 42 K HA 0.420 4.736 4.320 -0.006 0.000 0.251 42 K C -0.118 176.479 176.600 -0.006 0.000 1.012 42 K CA -0.319 55.969 56.287 0.002 0.000 0.920 42 K CB 0.694 33.198 32.500 0.007 0.000 1.033 42 K HN 0.024 nan 8.250 nan 0.000 0.478 43 A N 1.930 124.743 122.820 -0.012 0.000 2.272 43 A HA 0.477 4.794 4.320 -0.006 0.000 0.275 43 A C -2.185 175.391 177.584 -0.013 0.000 1.096 43 A CA -1.185 50.837 52.037 -0.025 0.000 0.822 43 A CB -0.503 18.480 19.000 -0.028 0.000 1.088 43 A HN 0.503 nan 8.150 nan 0.000 0.495 44 P HA 0.279 nan 4.420 nan 0.000 0.275 44 P C -0.731 176.603 177.300 0.056 0.000 1.227 44 P CA -0.215 62.895 63.100 0.018 0.000 0.781 44 P CB 0.556 32.231 31.700 -0.042 0.000 0.906 45 K N 1.373 121.823 120.400 0.084 0.000 2.182 45 K HA 0.397 4.713 4.320 -0.006 0.000 0.262 45 K C -0.587 176.114 176.600 0.167 0.000 0.957 45 K CA -0.482 55.855 56.287 0.083 0.000 0.842 45 K CB 0.799 33.310 32.500 0.019 0.000 1.099 45 K HN 0.343 nan 8.250 nan 0.000 0.438 46 S N 4.305 120.105 115.700 0.166 0.000 2.439 46 S HA 0.211 4.677 4.470 -0.006 0.000 0.282 46 S C 0.982 175.594 174.600 0.020 0.000 1.170 46 S CA -0.491 57.799 58.200 0.149 0.000 1.054 46 S CB 0.598 63.899 63.200 0.169 0.000 0.956 46 S HN 0.537 nan 8.310 nan 0.000 0.490 47 L N 2.991 124.192 121.223 -0.036 0.000 2.379 47 L HA 0.459 4.795 4.340 -0.006 0.000 0.190 47 L C 0.229 177.106 176.870 0.012 0.000 1.111 47 L CA 0.630 55.425 54.840 -0.076 0.000 0.820 47 L CB 0.066 42.021 42.059 -0.172 0.000 1.046 47 L HN 0.477 nan 8.230 nan 0.000 0.485 48 I N -0.710 119.902 120.570 0.071 0.000 2.608 48 I HA 0.288 4.454 4.170 -0.006 0.000 0.295 48 I C -1.168 175.073 176.117 0.207 0.000 1.049 48 I CA -0.850 60.531 61.300 0.134 0.000 1.063 48 I CB 2.189 40.293 38.000 0.173 0.000 1.248 48 I HN 0.027 nan 8.210 nan 0.000 0.424 49 Y N 3.075 123.432 120.300 0.096 0.000 2.698 49 Y HA 0.749 5.296 4.550 -0.006 0.000 0.332 49 Y C 0.643 176.667 175.900 0.208 0.000 1.119 49 Y CA -1.227 56.964 58.100 0.151 0.000 1.109 49 Y CB 0.827 39.344 38.460 0.095 0.000 1.308 49 Y HN 0.685 nan 8.280 nan 0.000 0.499 50 A N 0.294 123.380 122.820 0.444 0.000 2.774 50 A HA -0.014 4.302 4.320 -0.006 0.000 0.290 50 A C 1.652 179.248 177.584 0.020 0.000 1.484 50 A CA 2.929 55.106 52.037 0.233 0.000 0.863 50 A CB -2.242 16.880 19.000 0.202 0.000 0.989 50 A HN 2.775 nan 8.150 nan 0.000 0.554 51 A N -3.837 119.017 122.820 0.056 0.000 2.624 51 A HA -0.190 4.126 4.320 -0.006 0.000 0.235 51 A C 2.105 179.769 177.584 0.132 0.000 0.588 51 A CA 2.524 54.630 52.037 0.115 0.000 1.172 51 A CB -2.241 16.847 19.000 0.147 0.000 1.370 51 A HN 2.480 nan 8.150 nan 0.000 0.695 52 S N -0.956 114.754 115.700 0.016 0.000 2.847 52 S HA 0.516 4.982 4.470 -0.006 0.000 0.254 52 S C 0.212 174.755 174.600 -0.096 0.000 1.039 52 S CA 0.987 59.179 58.200 -0.013 0.000 1.113 52 S CB -0.100 63.094 63.200 -0.009 0.000 1.092 52 S HN 2.040 nan 8.310 nan 0.000 0.620 53 S N 2.002 117.560 115.700 -0.236 0.000 2.451 53 S HA 0.752 5.218 4.470 -0.006 0.000 0.301 53 S C -0.618 173.740 174.600 -0.403 0.000 1.116 53 S CA -0.760 57.208 58.200 -0.387 0.000 1.093 53 S CB 1.009 63.841 63.200 -0.613 0.000 1.017 53 S HN 0.148 nan 8.310 nan 0.000 0.482 54 L N 3.027 124.154 121.223 -0.160 0.000 2.360 54 L HA 0.338 4.674 4.340 -0.006 0.000 0.276 54 L C 0.708 177.647 176.870 0.115 0.000 1.121 54 L CA 0.370 55.200 54.840 -0.017 0.000 0.845 54 L CB 0.446 42.522 42.059 0.028 0.000 1.143 54 L HN 0.853 nan 8.230 nan 0.000 0.452 55 Q N 1.863 121.799 119.800 0.227 0.000 2.330 55 Q HA 0.045 4.381 4.340 -0.006 0.000 0.279 55 Q C 0.195 176.288 176.000 0.153 0.000 1.024 55 Q CA 0.004 55.989 55.803 0.304 0.000 0.900 55 Q CB 0.642 29.495 28.738 0.191 0.000 1.221 55 Q HN 0.661 nan 8.270 nan 0.000 0.396 56 S N 2.671 118.454 115.700 0.139 0.000 2.998 56 S HA 0.169 4.635 4.470 -0.006 0.000 0.348 56 S C 0.846 175.481 174.600 0.058 0.000 1.210 56 S CA 1.171 59.421 58.200 0.084 0.000 1.118 56 S CB -0.775 62.463 63.200 0.063 0.000 0.832 56 S HN 0.971 nan 8.310 nan 0.000 0.516 57 G N 2.478 111.309 108.800 0.053 0.000 2.481 57 G HA2 -0.223 3.733 3.960 -0.006 0.000 0.200 57 G HA3 -0.223 3.733 3.960 -0.006 0.000 0.200 57 G C 0.222 175.146 174.900 0.040 0.000 1.012 57 G CA -0.192 44.932 45.100 0.041 0.000 0.676 57 G HN 1.704 nan 8.290 nan 0.000 0.488 58 V N 0.821 120.755 119.914 0.034 0.000 2.811 58 V HA 0.680 4.796 4.120 -0.006 0.000 0.302 58 V C -1.354 174.795 176.094 0.092 0.000 1.063 58 V CA -1.467 60.843 62.300 0.018 0.000 1.088 58 V CB 0.459 32.237 31.823 -0.075 0.000 0.982 58 V HN 0.181 nan 8.190 nan 0.000 0.485 59 P HA 0.207 nan 4.420 nan 0.000 0.269 59 P C 0.885 178.312 177.300 0.212 0.000 1.217 59 P CA 0.115 63.343 63.100 0.212 0.000 0.783 59 P CB 0.485 32.367 31.700 0.304 0.000 0.898 60 S N 1.163 116.932 115.700 0.114 0.000 2.399 60 S HA -0.173 4.293 4.470 -0.006 0.000 0.231 60 S C 1.632 176.259 174.600 0.045 0.000 1.022 60 S CA 1.108 59.349 58.200 0.070 0.000 0.983 60 S CB -0.539 62.679 63.200 0.030 0.000 0.803 60 S HN 0.601 nan 8.310 nan 0.000 0.480 61 R N 0.554 121.052 120.500 -0.004 0.000 2.293 61 R HA 0.009 4.345 4.340 -0.006 0.000 0.219 61 R C -0.231 175.894 176.300 -0.291 0.000 1.091 61 R CA 0.608 56.606 56.100 -0.169 0.000 1.004 61 R CB -0.452 29.689 30.300 -0.265 0.000 0.865 61 R HN 0.272 nan 8.270 nan 0.000 0.469 62 F N 1.212 121.128 119.950 -0.057 0.000 2.380 62 F HA 0.372 4.896 4.527 -0.006 0.000 0.321 62 F C 0.586 176.336 175.800 -0.083 0.000 1.103 62 F CA 0.179 58.131 58.000 -0.080 0.000 1.067 62 F CB 1.631 40.600 39.000 -0.051 0.000 1.265 62 F HN 0.173 nan 8.300 nan 0.000 0.517 63 S N -0.292 115.467 115.700 0.099 0.000 2.683 63 S HA 0.719 5.185 4.470 -0.006 0.000 0.278 63 S C -1.043 173.526 174.600 -0.051 0.000 1.059 63 S CA -0.685 57.520 58.200 0.008 0.000 0.847 63 S CB 1.073 64.257 63.200 -0.026 0.000 1.078 63 S HN 1.175 nan 8.310 nan 0.000 0.456 64 G N 0.013 108.795 108.800 -0.031 0.000 2.690 64 G HA2 0.864 4.821 3.960 -0.006 0.000 0.291 64 G HA3 0.864 4.821 3.960 -0.006 0.000 0.291 64 G C -0.809 174.117 174.900 0.043 0.000 1.403 64 G CA -0.157 44.934 45.100 -0.015 0.000 0.864 64 G HN 1.941 nan 8.290 nan 0.000 0.480 65 S N -1.327 114.429 115.700 0.093 0.000 2.656 65 S HA 0.954 5.420 4.470 -0.006 0.000 0.273 65 S C -0.151 174.535 174.600 0.143 0.000 1.168 65 S CA 0.320 58.572 58.200 0.086 0.000 0.817 65 S CB 1.588 64.799 63.200 0.018 0.000 1.146 65 S HN 2.792 nan 8.310 nan 0.000 0.475 66 G N 0.074 108.908 108.800 0.056 0.000 2.576 66 G HA2 0.457 4.413 3.960 -0.006 0.000 0.686 66 G HA3 0.457 4.413 3.960 -0.006 0.000 0.686 66 G C -0.615 174.230 174.900 -0.092 0.000 1.242 66 G CA -0.076 44.968 45.100 -0.093 0.000 0.819 66 G HN 2.336 nan 8.290 nan 0.000 0.655 67 S N -0.091 115.381 115.700 -0.380 0.000 2.537 67 S HA 0.945 5.411 4.470 -0.006 0.000 0.271 67 S C 0.916 175.311 174.600 -0.343 0.000 1.148 67 S CA 0.739 58.821 58.200 -0.196 0.000 0.868 67 S CB 1.590 64.731 63.200 -0.098 0.000 1.115 67 S HN 3.034 nan 8.310 nan 0.000 0.461 68 G N 1.466 110.198 108.800 -0.113 0.000 4.365 68 G HA2 -0.305 3.651 3.960 -0.006 0.000 0.214 68 G HA3 -0.305 3.651 3.960 -0.006 0.000 0.214 68 G C 0.766 175.646 174.900 -0.034 0.000 1.450 68 G CA 1.166 46.219 45.100 -0.078 0.000 0.937 68 G HN 1.900 nan 8.290 nan 0.000 0.625 69 T N -0.506 113.853 114.554 -0.324 0.000 3.123 69 T HA 0.290 4.636 4.350 -0.006 0.000 0.259 69 T C -1.158 173.383 174.700 -0.264 0.000 0.871 69 T CA 1.169 63.188 62.100 -0.135 0.000 0.857 69 T CB 0.400 69.229 68.868 -0.064 0.000 1.267 69 T HN 0.353 nan 8.240 nan 0.000 0.556 70 D N 1.360 121.376 120.400 -0.640 0.000 2.505 70 D HA 0.525 5.161 4.640 -0.006 0.000 0.250 70 D C -1.184 174.766 176.300 -0.585 0.000 1.164 70 D CA -0.142 53.622 54.000 -0.393 0.000 0.870 70 D CB 0.995 41.678 40.800 -0.194 0.000 1.160 70 D HN 0.275 nan 8.370 nan 0.000 0.549 71 F N 0.255 120.265 119.950 0.099 0.000 2.579 71 F HA 0.633 5.156 4.527 -0.006 0.000 0.324 71 F C 1.055 177.017 175.800 0.270 0.000 1.058 71 F CA -0.774 57.328 58.000 0.170 0.000 0.944 71 F CB 1.941 41.062 39.000 0.201 0.000 1.245 71 F HN 0.066 nan 8.300 nan 0.000 0.477 72 T N -0.610 114.195 114.554 0.418 0.000 2.804 72 T HA 0.830 5.177 4.350 -0.006 0.000 0.290 72 T C -1.912 172.733 174.700 -0.092 0.000 1.099 72 T CA -0.823 61.395 62.100 0.196 0.000 1.011 72 T CB 1.941 70.835 68.868 0.044 0.000 1.291 72 T HN 0.632 nan 8.240 nan 0.000 0.523 73 L N 0.293 121.264 121.223 -0.421 0.000 2.482 73 L HA 0.793 5.129 4.340 -0.006 0.000 0.263 73 L C -1.210 175.422 176.870 -0.397 0.000 0.957 73 L CA -0.027 54.420 54.840 -0.656 0.000 0.836 73 L CB 2.065 43.282 42.059 -1.402 0.000 1.324 73 L HN 1.076 nan 8.230 nan 0.000 0.406 74 T N 5.765 120.149 114.554 -0.283 0.000 2.952 74 T HA 0.635 4.982 4.350 -0.006 0.000 0.305 74 T C -0.652 173.891 174.700 -0.263 0.000 1.064 74 T CA -0.232 61.725 62.100 -0.238 0.000 1.008 74 T CB 1.431 70.198 68.868 -0.169 0.000 1.078 74 T HN 0.442 nan 8.240 nan 0.000 0.459 75 I N 3.058 123.433 120.570 -0.325 0.000 2.359 75 I HA 0.189 4.355 4.170 -0.006 0.000 0.284 75 I C 1.711 177.646 176.117 -0.304 0.000 1.018 75 I CA -0.595 60.443 61.300 -0.436 0.000 1.173 75 I CB 1.600 39.261 38.000 -0.565 0.000 1.326 75 I HN 0.814 nan 8.210 nan 0.000 0.462 76 S N 3.292 118.840 115.700 -0.253 0.000 2.359 76 S HA -0.146 4.320 4.470 -0.006 0.000 0.223 76 S C 1.036 175.539 174.600 -0.162 0.000 1.039 76 S CA 0.900 58.997 58.200 -0.172 0.000 1.042 76 S CB -0.080 63.039 63.200 -0.134 0.000 0.915 76 S HN 0.554 nan 8.310 nan 0.000 0.439 77 S N 1.247 116.835 115.700 -0.185 0.000 2.652 77 S HA 0.547 5.013 4.470 -0.006 0.000 0.252 77 S C -0.618 173.873 174.600 -0.181 0.000 1.219 77 S CA -0.818 57.293 58.200 -0.148 0.000 1.151 77 S CB 0.345 63.482 63.200 -0.105 0.000 1.080 77 S HN 0.428 nan 8.310 nan 0.000 0.481 78 L N 3.749 124.858 121.223 -0.190 0.000 2.483 78 L HA 0.346 4.682 4.340 -0.006 0.000 0.277 78 L C 0.251 177.028 176.870 -0.155 0.000 1.248 78 L CA 1.399 56.099 54.840 -0.233 0.000 0.825 78 L CB 0.277 42.193 42.059 -0.240 0.000 1.096 78 L HN 0.681 nan 8.230 nan 0.000 0.512 79 Q N 2.031 121.731 119.800 -0.167 0.000 2.575 79 Q HA 0.266 4.602 4.340 -0.006 0.000 0.290 79 Q C -2.149 173.866 176.000 0.026 0.000 0.963 79 Q CA -1.429 54.351 55.803 -0.039 0.000 0.783 79 Q CB 1.956 30.681 28.738 -0.022 0.000 1.467 79 Q HN 0.314 nan 8.270 nan 0.000 0.402 80 P HA -0.242 nan 4.420 nan 0.000 0.215 80 P C 0.255 177.729 177.300 0.290 0.000 1.163 80 P CA 1.750 65.040 63.100 0.317 0.000 0.894 80 P CB 0.281 32.088 31.700 0.178 0.000 0.791 81 E N -0.853 119.447 120.200 0.166 0.000 2.396 81 E HA -0.146 4.200 4.350 -0.006 0.000 0.200 81 E C 1.021 177.721 176.600 0.168 0.000 1.023 81 E CA 0.947 57.439 56.400 0.153 0.000 0.857 81 E CB -0.877 28.896 29.700 0.121 0.000 0.775 81 E HN 0.353 nan 8.360 nan 0.000 0.525 82 D N -0.424 120.046 120.400 0.116 0.000 2.340 82 D HA 0.020 4.656 4.640 -0.006 0.000 0.220 82 D C -0.620 175.705 176.300 0.042 0.000 1.039 82 D CA 0.135 54.203 54.000 0.114 0.000 0.866 82 D CB -0.049 40.727 40.800 -0.041 0.000 0.913 82 D HN 0.115 nan 8.370 nan 0.000 0.523 83 F N 1.151 121.207 119.950 0.176 0.000 2.413 83 F HA 0.502 5.025 4.527 -0.007 0.000 0.359 83 F C 0.806 176.691 175.800 0.141 0.000 1.122 83 F CA -0.335 57.762 58.000 0.161 0.000 1.160 83 F CB 0.777 39.833 39.000 0.093 0.000 1.146 83 F HN -0.162 nan 8.300 nan 0.000 0.514 84 A N 1.442 124.465 122.820 0.339 0.000 2.438 84 A HA 0.650 4.966 4.320 -0.006 0.000 0.301 84 A C -0.590 177.088 177.584 0.156 0.000 1.101 84 A CA -0.557 51.564 52.037 0.141 0.000 0.621 84 A CB 0.597 19.548 19.000 -0.082 0.000 1.350 84 A HN 0.524 nan 8.150 nan 0.000 0.496 85 T N -1.463 113.083 114.554 -0.012 0.000 2.907 85 T HA 0.728 5.074 4.350 -0.006 0.000 0.284 85 T C -1.099 173.477 174.700 -0.206 0.000 1.004 85 T CA -0.143 61.947 62.100 -0.018 0.000 1.063 85 T CB 0.698 69.499 68.868 -0.111 0.000 0.992 85 T HN 0.608 nan 8.240 nan 0.000 0.483 86 Y N 0.952 121.166 120.300 -0.143 0.000 2.376 86 Y HA 0.568 5.114 4.550 -0.006 0.000 0.340 86 Y C -0.817 175.087 175.900 0.007 0.000 0.965 86 Y CA -1.303 56.816 58.100 0.031 0.000 1.078 86 Y CB 1.664 40.225 38.460 0.169 0.000 1.193 86 Y HN 0.662 nan 8.280 nan 0.000 0.452 87 Y N 1.656 122.249 120.300 0.488 0.000 2.393 87 Y HA 0.561 5.108 4.550 -0.006 0.000 0.341 87 Y C 0.236 176.359 175.900 0.371 0.000 0.988 87 Y CA -1.403 56.939 58.100 0.402 0.000 1.078 87 Y CB 1.368 40.001 38.460 0.289 0.000 1.203 87 Y HN 0.760 nan 8.280 nan 0.000 0.453 88 c N 1.772 120.472 118.600 0.167 0.000 2.358 88 c HA 0.812 5.378 4.570 -0.006 0.000 0.354 88 c C -0.553 173.534 174.090 -0.005 0.000 1.183 88 c CA -0.666 55.408 56.329 -0.426 0.000 2.150 88 c CB 1.233 43.049 42.510 -1.156 0.000 2.361 88 c HN 0.903 nan 8.230 nan 0.000 0.535 89 Q N 1.341 121.068 119.800 -0.121 0.000 2.289 89 Q HA 0.292 4.628 4.340 -0.006 0.000 0.270 89 Q C -1.360 174.520 176.000 -0.201 0.000 1.038 89 Q CA -0.147 55.580 55.803 -0.127 0.000 0.812 89 Q CB 1.909 30.630 28.738 -0.028 0.000 1.300 89 Q HN 0.933 nan 8.270 nan 0.000 0.427 90 Q N 3.952 123.611 119.800 -0.235 0.000 2.294 90 Q HA 0.097 4.434 4.340 -0.006 0.000 0.257 90 Q C -1.471 174.354 176.000 -0.292 0.000 0.955 90 Q CA -0.135 55.516 55.803 -0.252 0.000 0.936 90 Q CB 0.392 29.037 28.738 -0.154 0.000 1.188 90 Q HN 0.766 nan 8.270 nan 0.000 0.420 91 Y N 3.317 123.296 120.300 -0.535 0.000 2.685 91 Y HA 0.397 4.943 4.550 -0.006 0.000 0.339 91 Y C 0.132 175.544 175.900 -0.813 0.000 0.961 91 Y CA -0.876 56.408 58.100 -1.360 0.000 1.330 91 Y CB -0.126 37.549 38.460 -1.308 0.000 1.269 91 Y HN 0.540 nan 8.280 nan 0.000 0.566 92 N N 1.586 120.108 118.700 -0.296 0.000 2.508 92 N HA 0.198 4.934 4.740 -0.006 0.000 0.186 92 N C -0.346 175.172 175.510 0.015 0.000 1.034 92 N CA 0.769 53.770 53.050 -0.082 0.000 0.885 92 N CB 0.485 39.011 38.487 0.065 0.000 1.135 92 N HN 0.444 nan 8.380 nan 0.000 0.435 93 I N 1.041 121.673 120.570 0.104 0.000 2.498 93 I HA 0.228 4.394 4.170 -0.006 0.000 0.290 93 I C -0.759 175.410 176.117 0.088 0.000 1.032 93 I CA -0.936 60.375 61.300 0.018 0.000 1.073 93 I CB 1.929 39.946 38.000 0.028 0.000 1.251 93 I HN 0.005 nan 8.210 nan 0.000 0.426 94 Y N 5.751 126.044 120.300 -0.011 0.000 2.511 94 Y HA 0.156 4.703 4.550 -0.005 0.000 0.332 94 Y C -1.772 174.085 175.900 -0.072 0.000 1.177 94 Y CA -1.719 56.276 58.100 -0.174 0.000 1.422 94 Y CB 0.157 38.479 38.460 -0.230 0.000 1.271 94 Y HN 0.334 nan 8.280 nan 0.000 0.550 95 P HA 0.155 nan 4.420 nan 0.000 0.286 95 P C -1.395 175.977 177.300 0.119 0.000 1.261 95 P CA -0.612 62.510 63.100 0.037 0.000 0.821 95 P CB 0.553 32.251 31.700 -0.003 0.000 1.013 96 Y N 0.532 120.876 120.300 0.074 0.000 2.442 96 Y HA 0.289 4.835 4.550 -0.006 0.000 0.330 96 Y C 1.335 177.104 175.900 -0.218 0.000 1.129 96 Y CA -0.326 57.737 58.100 -0.061 0.000 1.365 96 Y CB 0.510 38.934 38.460 -0.060 0.000 1.233 96 Y HN 0.328 nan 8.280 nan 0.000 0.529 97 T N 0.271 114.766 114.554 -0.099 0.000 2.907 97 T HA 0.641 4.987 4.350 -0.006 0.000 0.292 97 T C -0.867 173.668 174.700 -0.275 0.000 1.043 97 T CA -0.916 61.097 62.100 -0.146 0.000 1.003 97 T CB 1.432 70.306 68.868 0.009 0.000 1.084 97 T HN 0.293 nan 8.240 nan 0.000 0.483 98 F N 0.145 120.121 119.950 0.044 0.000 2.509 98 F HA 0.713 5.236 4.527 -0.007 0.000 0.334 98 F C 1.332 177.180 175.800 0.080 0.000 1.060 98 F CA -0.696 57.332 58.000 0.046 0.000 0.997 98 F CB 1.042 40.027 39.000 -0.025 0.000 1.271 98 F HN 0.957 nan 8.300 nan 0.000 0.488 99 G N -0.390 108.620 108.800 0.350 0.000 2.537 99 G HA2 0.388 4.344 3.960 -0.006 0.000 0.273 99 G HA3 0.388 4.344 3.960 -0.006 0.000 0.273 99 G C -0.189 174.957 174.900 0.411 0.000 1.189 99 G CA -0.573 44.706 45.100 0.299 0.000 0.881 99 G HN 0.619 nan 8.290 nan 0.000 0.535 100 Q N -0.421 119.563 119.800 0.306 0.000 2.444 100 Q HA 0.410 4.746 4.340 -0.006 0.000 0.206 100 Q C 1.059 177.258 176.000 0.332 0.000 0.948 100 Q CA 0.171 56.159 55.803 0.309 0.000 0.946 100 Q CB -0.165 28.687 28.738 0.191 0.000 1.027 100 Q HN 1.425 nan 8.270 nan 0.000 0.513 101 G N -0.817 108.122 108.800 0.232 0.000 2.612 101 G HA2 0.023 3.979 3.960 -0.006 0.000 0.686 101 G HA3 0.023 3.979 3.960 -0.006 0.000 0.686 101 G C -0.836 174.062 174.900 -0.004 0.000 1.274 101 G CA -0.562 44.442 45.100 -0.159 0.000 0.849 101 G HN 0.096 nan 8.290 nan 0.000 0.595 102 T N 0.905 115.450 114.554 -0.015 0.000 3.066 102 T HA 0.465 4.811 4.350 -0.006 0.000 0.318 102 T C 0.034 174.799 174.700 0.108 0.000 0.979 102 T CA -0.565 61.584 62.100 0.082 0.000 1.025 102 T CB 1.416 70.364 68.868 0.134 0.000 1.002 102 T HN 0.758 nan 8.240 nan 0.000 0.453 103 K N 2.934 123.392 120.400 0.096 0.000 2.270 103 K HA 0.497 4.813 4.320 -0.006 0.000 0.276 103 K C -0.857 175.848 176.600 0.176 0.000 1.023 103 K CA -0.610 55.758 56.287 0.136 0.000 0.955 103 K CB 0.441 33.009 32.500 0.113 0.000 0.975 103 K HN 0.272 nan 8.250 nan 0.000 0.471 104 L N 4.516 125.889 121.223 0.249 0.000 2.313 104 L HA 0.226 4.562 4.340 -0.006 0.000 0.273 104 L C -0.239 176.880 176.870 0.416 0.000 1.028 104 L CA 0.024 55.037 54.840 0.288 0.000 0.871 104 L CB 1.104 43.309 42.059 0.242 0.000 1.242 104 L HN 0.679 nan 8.230 nan 0.000 0.434 105 E N 3.522 123.908 120.200 0.310 0.000 2.313 105 E HA 0.344 4.690 4.350 -0.006 0.000 0.272 105 E C -0.521 176.213 176.600 0.223 0.000 1.038 105 E CA -0.798 55.747 56.400 0.242 0.000 0.863 105 E CB 1.209 31.048 29.700 0.233 0.000 1.060 105 E HN 0.346 nan 8.360 nan 0.000 0.402 106 I N 2.695 123.220 120.570 -0.076 0.000 2.696 106 I HA 0.075 4.241 4.170 -0.006 0.000 0.284 106 I C 0.733 176.904 176.117 0.090 0.000 1.129 106 I CA 0.294 61.479 61.300 -0.192 0.000 1.410 106 I CB 0.344 38.044 38.000 -0.500 0.000 1.399 106 I HN 0.409 nan 8.210 nan 0.000 0.579 107 K N 6.045 126.491 120.400 0.077 0.000 2.234 107 K HA 0.481 4.797 4.320 -0.006 0.000 0.277 107 K C -0.511 176.006 176.600 -0.139 0.000 1.038 107 K CA -0.684 55.635 56.287 0.053 0.000 0.888 107 K CB 0.679 33.230 32.500 0.085 0.000 1.091 107 K HN 0.607 nan 8.250 nan 0.000 0.467 108 R N 2.533 122.782 120.500 -0.419 0.000 2.764 108 R HA 0.220 4.556 4.340 -0.006 0.000 0.270 108 R C -1.235 174.737 176.300 -0.547 0.000 1.014 108 R CA -0.507 55.311 56.100 -0.470 0.000 0.904 108 R CB 1.860 31.873 30.300 -0.479 0.000 1.236 108 R HN 0.650 nan 8.270 nan 0.000 0.466 109 T N 1.196 115.571 114.554 -0.299 0.000 2.930 109 T HA 0.170 4.516 4.350 -0.006 0.000 0.306 109 T C 0.218 174.835 174.700 -0.139 0.000 1.045 109 T CA -0.200 61.797 62.100 -0.172 0.000 1.134 109 T CB 0.269 69.087 68.868 -0.084 0.000 0.961 109 T HN 0.294 nan 8.240 nan 0.000 0.545 110 V N 3.822 123.733 119.914 -0.005 0.000 2.814 110 V HA 0.384 4.501 4.120 -0.006 0.000 0.307 110 V C 0.684 176.869 176.094 0.151 0.000 1.089 110 V CA 0.526 62.913 62.300 0.145 0.000 1.212 110 V CB 0.159 32.070 31.823 0.146 0.000 0.912 110 V HN 1.076 nan 8.190 nan 0.000 0.497 111 A N 4.206 127.187 122.820 0.268 0.000 2.459 111 A HA 0.839 5.155 4.320 -0.006 0.000 0.296 111 A C -0.287 177.470 177.584 0.289 0.000 1.039 111 A CA -0.098 52.073 52.037 0.223 0.000 0.698 111 A CB 1.497 20.595 19.000 0.164 0.000 1.261 111 A HN 1.400 nan 8.150 nan 0.000 0.405 112 A N 2.672 125.606 122.820 0.190 0.000 2.302 112 A HA 0.837 5.153 4.320 -0.006 0.000 0.285 112 A C -2.654 174.951 177.584 0.035 0.000 1.105 112 A CA -1.539 50.566 52.037 0.114 0.000 0.816 112 A CB -0.171 18.887 19.000 0.096 0.000 1.067 112 A HN 0.519 nan 8.150 nan 0.000 0.489 113 P HA 0.284 nan 4.420 nan 0.000 0.285 113 P C -0.576 176.695 177.300 -0.048 0.000 1.259 113 P CA -0.198 62.844 63.100 -0.096 0.000 0.794 113 P CB 1.089 32.518 31.700 -0.453 0.000 0.940 114 S N 1.513 117.252 115.700 0.064 0.000 2.510 114 S HA 0.245 4.711 4.470 -0.006 0.000 0.279 114 S C 0.274 174.836 174.600 -0.063 0.000 1.284 114 S CA -0.392 57.813 58.200 0.008 0.000 1.059 114 S CB 0.029 63.380 63.200 0.251 0.000 0.901 114 S HN 0.166 nan 8.310 nan 0.000 0.491 115 V N 4.741 124.413 119.914 -0.404 0.000 2.547 115 V HA 0.638 4.754 4.120 -0.006 0.000 0.299 115 V C -0.685 174.968 176.094 -0.734 0.000 1.040 115 V CA -0.529 61.565 62.300 -0.344 0.000 0.913 115 V CB 0.936 32.598 31.823 -0.269 0.000 0.992 115 V HN 0.788 nan 8.190 nan 0.000 0.449 116 F N 3.790 123.627 119.950 -0.188 0.000 2.608 116 F HA 0.629 5.152 4.527 -0.006 0.000 0.309 116 F C -0.395 175.173 175.800 -0.388 0.000 1.103 116 F CA -0.526 57.280 58.000 -0.324 0.000 0.954 116 F CB 1.949 40.683 39.000 -0.444 0.000 1.267 116 F HN 0.343 nan 8.300 nan 0.000 0.444 117 I N 2.594 123.033 120.570 -0.218 0.000 2.474 117 I HA 0.616 4.782 4.170 -0.006 0.000 0.294 117 I C -1.762 174.214 176.117 -0.236 0.000 1.005 117 I CA -0.647 60.608 61.300 -0.074 0.000 1.113 117 I CB 1.240 39.358 38.000 0.197 0.000 1.289 117 I HN 0.436 nan 8.210 nan 0.000 0.436 118 F N 8.012 128.056 119.950 0.157 0.000 2.467 118 F HA 0.575 5.098 4.527 -0.006 0.000 0.336 118 F C -2.084 173.613 175.800 -0.171 0.000 1.123 118 F CA -2.595 55.392 58.000 -0.022 0.000 0.964 118 F CB 1.298 40.303 39.000 0.009 0.000 1.136 118 F HN 0.276 nan 8.300 nan 0.000 0.447 119 P HA 0.188 nan 4.420 nan 0.000 0.272 119 P C -2.660 174.574 177.300 -0.109 0.000 1.223 119 P CA -1.194 61.657 63.100 -0.415 0.000 0.784 119 P CB 0.212 31.628 31.700 -0.474 0.000 0.923 120 P HA 0.068 nan 4.420 nan 0.000 0.272 120 P C 0.020 177.260 177.300 -0.099 0.000 1.230 120 P CA -0.041 62.969 63.100 -0.150 0.000 0.788 120 P CB 0.174 31.673 31.700 -0.334 0.000 0.949 121 S N 0.212 115.854 115.700 -0.097 0.000 2.565 121 S HA 0.117 4.583 4.470 -0.006 0.000 0.276 121 S C 0.642 175.215 174.600 -0.046 0.000 1.326 121 S CA -0.472 57.689 58.200 -0.066 0.000 1.045 121 S CB 0.387 63.545 63.200 -0.070 0.000 0.918 121 S HN 0.328 nan 8.310 nan 0.000 0.505 122 D N 1.176 121.567 120.400 -0.015 0.000 2.263 122 D HA -0.134 4.502 4.640 -0.006 0.000 0.208 122 D C 1.474 177.769 176.300 -0.008 0.000 0.971 122 D CA 1.094 55.098 54.000 0.006 0.000 0.867 122 D CB -0.141 40.670 40.800 0.020 0.000 0.929 122 D HN 0.887 nan 8.370 nan 0.000 0.492 123 E N 0.432 120.618 120.200 -0.023 0.000 2.208 123 E HA -0.155 4.191 4.350 -0.006 0.000 0.193 123 E C 1.912 178.490 176.600 -0.035 0.000 0.988 123 E CA 0.454 56.838 56.400 -0.027 0.000 0.828 123 E CB 0.190 29.871 29.700 -0.032 0.000 0.763 123 E HN 0.260 nan 8.360 nan 0.000 0.478 124 Q N -0.122 119.647 119.800 -0.052 0.000 2.250 124 Q HA -0.073 4.263 4.340 -0.006 0.000 0.200 124 Q C 2.047 178.008 176.000 -0.065 0.000 0.941 124 Q CA 0.216 55.980 55.803 -0.065 0.000 0.872 124 Q CB 0.219 28.902 28.738 -0.091 0.000 0.965 124 Q HN 0.219 nan 8.270 nan 0.000 0.480 125 L N 1.915 123.099 121.223 -0.064 0.000 2.017 125 L HA -0.181 4.155 4.340 -0.006 0.000 0.208 125 L C 1.425 178.289 176.870 -0.010 0.000 1.073 125 L CA 1.728 56.541 54.840 -0.044 0.000 0.745 125 L CB -0.492 41.564 42.059 -0.005 0.000 0.894 125 L HN 0.175 nan 8.230 nan 0.000 0.432 126 K N -1.084 119.315 120.400 -0.003 0.000 3.245 126 K HA 0.078 4.395 4.320 -0.006 0.000 0.285 126 K C 0.801 177.396 176.600 -0.008 0.000 1.156 126 K CA 0.730 57.018 56.287 0.002 0.000 1.162 126 K CB -0.057 32.447 32.500 0.006 0.000 1.365 126 K HN 0.156 nan 8.250 nan 0.000 0.316 127 S N -0.989 114.702 115.700 -0.014 0.000 2.490 127 S HA 0.236 4.702 4.470 -0.006 0.000 0.280 127 S C 0.957 175.546 174.600 -0.018 0.000 1.048 127 S CA 0.451 58.640 58.200 -0.019 0.000 1.263 127 S CB 0.620 63.803 63.200 -0.028 0.000 1.053 127 S HN 0.690 nan 8.310 nan 0.000 0.538 128 G N 0.769 109.557 108.800 -0.020 0.000 3.134 128 G HA2 -0.038 3.918 3.960 -0.006 0.000 0.195 128 G HA3 -0.038 3.918 3.960 -0.006 0.000 0.195 128 G C 0.255 175.140 174.900 -0.025 0.000 1.054 128 G CA 0.546 45.637 45.100 -0.015 0.000 0.828 128 G HN 1.308 nan 8.290 nan 0.000 0.462 129 T N -1.336 113.187 114.554 -0.051 0.000 2.910 129 T HA 0.890 5.236 4.350 -0.006 0.000 0.287 129 T C -0.383 174.232 174.700 -0.142 0.000 1.050 129 T CA 0.240 62.294 62.100 -0.077 0.000 1.011 129 T CB 2.346 71.171 68.868 -0.072 0.000 1.195 129 T HN 1.778 nan 8.240 nan 0.000 0.540 130 A N 0.813 123.511 122.820 -0.204 0.000 2.374 130 A HA 0.705 5.021 4.320 -0.006 0.000 0.305 130 A C -0.410 176.993 177.584 -0.300 0.000 1.053 130 A CA -0.859 50.964 52.037 -0.358 0.000 0.726 130 A CB 1.510 20.082 19.000 -0.714 0.000 1.229 130 A HN 0.773 nan 8.150 nan 0.000 0.431 131 S N 1.287 116.830 115.700 -0.262 0.000 2.594 131 S HA 0.413 4.879 4.470 -0.006 0.000 0.322 131 S C -0.456 174.035 174.600 -0.183 0.000 1.085 131 S CA -0.468 57.612 58.200 -0.200 0.000 1.116 131 S CB 1.171 64.297 63.200 -0.123 0.000 0.979 131 S HN 1.126 nan 8.310 nan 0.000 0.465 132 V N 5.790 125.559 119.914 -0.242 0.000 2.406 132 V HA 0.667 4.784 4.120 -0.006 0.000 0.272 132 V C -0.138 175.930 176.094 -0.043 0.000 1.043 132 V CA -0.268 61.952 62.300 -0.135 0.000 0.915 132 V CB 1.130 32.808 31.823 -0.242 0.000 0.988 132 V HN 0.645 nan 8.190 nan 0.000 0.466 133 V N 7.809 127.867 119.914 0.239 0.000 2.628 133 V HA 0.725 4.841 4.120 -0.006 0.000 0.306 133 V C -0.502 175.920 176.094 0.548 0.000 1.045 133 V CA -0.393 62.143 62.300 0.393 0.000 0.905 133 V CB 1.537 33.534 31.823 0.290 0.000 0.997 133 V HN 1.171 nan 8.190 nan 0.000 0.436 134 c N 7.752 126.674 118.600 0.537 0.000 2.408 134 c HA 0.802 5.368 4.570 -0.006 0.000 0.321 134 c C -0.826 173.360 174.090 0.160 0.000 1.245 134 c CA -0.715 55.757 56.329 0.239 0.000 1.523 134 c CB 0.623 43.061 42.510 -0.120 0.000 2.178 134 c HN 1.119 nan 8.230 nan 0.000 0.488 135 L N 7.352 128.651 121.223 0.127 0.000 2.318 135 L HA 0.684 5.020 4.340 -0.006 0.000 0.277 135 L C -1.129 175.844 176.870 0.171 0.000 1.008 135 L CA -0.198 54.746 54.840 0.174 0.000 0.846 135 L CB 0.933 43.121 42.059 0.215 0.000 1.220 135 L HN 0.603 nan 8.230 nan 0.000 0.423 136 L N 4.973 126.242 121.223 0.077 0.000 2.281 136 L HA 0.459 4.795 4.340 -0.006 0.000 0.285 136 L C 0.130 177.123 176.870 0.205 0.000 1.074 136 L CA 0.224 55.065 54.840 0.001 0.000 0.817 136 L CB 0.555 42.422 42.059 -0.322 0.000 1.168 136 L HN 0.666 nan 8.230 nan 0.000 0.434 137 N N 3.006 121.870 118.700 0.274 0.000 2.372 137 N HA 0.331 5.067 4.740 -0.006 0.000 0.291 137 N C -0.972 174.754 175.510 0.360 0.000 1.024 137 N CA -0.447 52.798 53.050 0.326 0.000 0.873 137 N CB 0.714 39.384 38.487 0.305 0.000 1.206 137 N HN 0.416 nan 8.380 nan 0.000 0.486 138 N N 1.800 120.682 118.700 0.304 0.000 2.493 138 N HA -0.222 4.514 4.740 -0.006 0.000 0.300 138 N C -1.305 174.380 175.510 0.291 0.000 1.407 138 N CA 1.364 54.523 53.050 0.181 0.000 0.656 138 N CB -1.023 37.529 38.487 0.109 0.000 0.995 138 N HN 0.560 nan 8.380 nan 0.000 0.497 139 F N -0.289 119.715 119.950 0.091 0.000 2.923 139 F HA 0.822 5.345 4.527 -0.007 0.000 0.323 139 F C -1.235 174.738 175.800 0.289 0.000 1.189 139 F CA -1.292 56.761 58.000 0.089 0.000 0.930 139 F CB 1.407 40.321 39.000 -0.143 0.000 1.414 139 F HN 0.145 nan 8.300 nan 0.000 0.496 140 Y N 0.802 121.326 120.300 0.374 0.000 2.318 140 Y HA 0.486 5.032 4.550 -0.006 0.000 0.317 140 Y C -3.264 172.889 175.900 0.422 0.000 1.290 140 Y CA -1.987 56.310 58.100 0.329 0.000 1.177 140 Y CB 1.752 40.315 38.460 0.171 0.000 1.307 140 Y HN 0.430 nan 8.280 nan 0.000 0.428 141 P HA 0.342 nan 4.420 nan 0.000 0.277 141 P C -0.186 177.133 177.300 0.031 0.000 1.271 141 P CA -0.371 62.517 63.100 -0.354 0.000 0.795 141 P CB 0.625 32.158 31.700 -0.279 0.000 1.101 142 R N -0.616 119.673 120.500 -0.351 0.000 2.339 142 R HA 0.025 4.361 4.340 -0.006 0.000 0.199 142 R C 0.247 176.566 176.300 0.033 0.000 1.018 142 R CA 0.340 56.272 56.100 -0.279 0.000 1.036 142 R CB -0.661 28.960 30.300 -1.132 0.000 0.899 142 R HN 0.259 nan 8.270 nan 0.000 0.473 143 E N 2.131 122.353 120.200 0.037 0.000 2.081 143 E HA 0.277 4.623 4.350 -0.006 0.000 0.270 143 E C -1.124 175.565 176.600 0.148 0.000 1.180 143 E CA -0.103 56.322 56.400 0.041 0.000 0.926 143 E CB 0.583 30.268 29.700 -0.025 0.000 1.035 143 E HN 0.402 nan 8.360 nan 0.000 0.418 144 A N 4.771 127.647 122.820 0.094 0.000 2.520 144 A HA 0.567 4.883 4.320 -0.006 0.000 0.298 144 A C -1.158 176.415 177.584 -0.018 0.000 1.051 144 A CA -0.943 51.124 52.037 0.050 0.000 0.690 144 A CB 1.384 20.320 19.000 -0.107 0.000 1.281 144 A HN 0.490 nan 8.150 nan 0.000 0.402 145 K N 1.674 122.052 120.400 -0.038 0.000 2.274 145 K HA 0.659 4.975 4.320 -0.006 0.000 0.262 145 K C -1.648 174.896 176.600 -0.092 0.000 0.961 145 K CA -0.379 55.879 56.287 -0.049 0.000 0.833 145 K CB 1.596 34.074 32.500 -0.036 0.000 1.102 145 K HN 0.458 nan 8.250 nan 0.000 0.436 146 V N 4.879 124.733 119.914 -0.100 0.000 2.487 146 V HA 0.304 4.420 4.120 -0.006 0.000 0.298 146 V C -0.916 175.077 176.094 -0.168 0.000 1.028 146 V CA -0.708 61.485 62.300 -0.178 0.000 0.860 146 V CB 1.748 33.443 31.823 -0.213 0.000 0.991 146 V HN 0.807 nan 8.190 nan 0.000 0.427 147 Q N 3.563 123.232 119.800 -0.219 0.000 2.340 147 Q HA 0.457 4.793 4.340 -0.006 0.000 0.268 147 Q C -1.526 174.349 176.000 -0.209 0.000 1.031 147 Q CA -0.505 55.220 55.803 -0.129 0.000 0.804 147 Q CB 2.633 31.338 28.738 -0.056 0.000 1.286 147 Q HN 0.686 nan 8.270 nan 0.000 0.448 148 W N 1.857 123.163 121.300 0.011 0.000 2.381 148 W HA 0.417 5.073 4.660 -0.007 0.000 0.329 148 W C 0.162 176.685 176.519 0.007 0.000 1.157 148 W CA -0.403 56.954 57.345 0.021 0.000 1.240 148 W CB 1.068 30.550 29.460 0.036 0.000 1.199 148 W HN 0.175 nan 8.180 nan 0.000 0.579 149 K N 2.814 123.375 120.400 0.267 0.000 2.690 149 K HA 0.282 4.598 4.320 -0.006 0.000 0.243 149 K C -1.240 175.410 176.600 0.083 0.000 0.982 149 K CA -0.770 55.590 56.287 0.120 0.000 0.955 149 K CB 1.724 34.249 32.500 0.043 0.000 1.185 149 K HN 0.395 nan 8.250 nan 0.000 0.467 150 V N 0.521 120.444 119.914 0.015 0.000 2.385 150 V HA 0.307 4.423 4.120 -0.006 0.000 0.269 150 V C -0.255 175.676 176.094 -0.271 0.000 1.043 150 V CA -0.123 62.082 62.300 -0.158 0.000 0.906 150 V CB 0.650 32.358 31.823 -0.190 0.000 0.995 150 V HN 0.805 nan 8.190 nan 0.000 0.467 151 D N 4.362 124.613 120.400 -0.248 0.000 2.737 151 D HA -0.224 4.412 4.640 -0.006 0.000 0.238 151 D C 0.940 177.184 176.300 -0.092 0.000 1.157 151 D CA 1.509 55.418 54.000 -0.152 0.000 0.694 151 D CB -1.354 39.390 40.800 -0.094 0.000 1.021 151 D HN 1.194 nan 8.370 nan 0.000 0.420 152 N N -2.058 116.598 118.700 -0.073 0.000 2.895 152 N HA -0.291 4.446 4.740 -0.006 0.000 0.237 152 N C -0.130 175.362 175.510 -0.031 0.000 0.934 152 N CA 1.743 54.768 53.050 -0.042 0.000 0.984 152 N CB -0.842 37.624 38.487 -0.035 0.000 1.089 152 N HN 0.669 nan 8.380 nan 0.000 0.604 153 A N 0.603 123.395 122.820 -0.046 0.000 2.328 153 A HA 0.472 4.788 4.320 -0.006 0.000 0.284 153 A C 0.434 178.015 177.584 -0.004 0.000 1.160 153 A CA -0.426 51.593 52.037 -0.030 0.000 0.818 153 A CB 0.487 19.457 19.000 -0.050 0.000 1.087 153 A HN 0.282 nan 8.150 nan 0.000 0.504 154 L N 1.726 122.958 121.223 0.015 0.000 2.464 154 L HA 0.244 4.580 4.340 -0.006 0.000 0.264 154 L C -0.058 176.844 176.870 0.053 0.000 1.199 154 L CA 0.662 55.527 54.840 0.042 0.000 0.818 154 L CB 0.909 42.989 42.059 0.034 0.000 1.102 154 L HN 0.714 nan 8.230 nan 0.000 0.473 155 Q N 2.054 121.910 119.800 0.093 0.000 2.356 155 Q HA 0.490 4.826 4.340 -0.006 0.000 0.270 155 Q C -1.173 174.882 176.000 0.091 0.000 1.058 155 Q CA -0.510 55.346 55.803 0.087 0.000 0.802 155 Q CB 2.287 31.088 28.738 0.105 0.000 1.303 155 Q HN 0.545 nan 8.270 nan 0.000 0.444 156 S N -0.543 115.195 115.700 0.062 0.000 2.548 156 S HA 0.665 5.131 4.470 -0.006 0.000 0.286 156 S C 0.170 174.797 174.600 0.046 0.000 1.098 156 S CA -0.139 58.096 58.200 0.059 0.000 0.930 156 S CB 1.766 64.993 63.200 0.045 0.000 1.070 156 S HN 0.887 nan 8.310 nan 0.000 0.480 157 G N 2.047 110.876 108.800 0.048 0.000 2.366 157 G HA2 -0.254 3.702 3.960 -0.006 0.000 0.299 157 G HA3 -0.254 3.702 3.960 -0.006 0.000 0.299 157 G C 0.312 175.228 174.900 0.026 0.000 1.020 157 G CA 0.635 45.757 45.100 0.036 0.000 1.026 157 G HN 0.616 nan 8.290 nan 0.000 0.512 158 N N -1.128 117.589 118.700 0.027 0.000 2.218 158 N HA 0.074 4.810 4.740 -0.006 0.000 0.224 158 N C 1.212 176.704 175.510 -0.031 0.000 1.248 158 N CA 0.888 53.932 53.050 -0.010 0.000 0.875 158 N CB 0.526 38.996 38.487 -0.027 0.000 1.165 158 N HN 0.682 nan 8.380 nan 0.000 0.485 159 S N -0.482 115.235 115.700 0.028 0.000 2.687 159 S HA 0.582 5.048 4.470 -0.006 0.000 0.283 159 S C -0.279 174.370 174.600 0.080 0.000 1.170 159 S CA -0.540 57.698 58.200 0.064 0.000 1.008 159 S CB 2.350 65.707 63.200 0.262 0.000 1.026 159 S HN 0.118 nan 8.310 nan 0.000 0.541 160 Q N 0.286 120.144 119.800 0.096 0.000 2.292 160 Q HA 0.394 4.730 4.340 -0.006 0.000 0.270 160 Q C -1.117 174.952 176.000 0.114 0.000 1.024 160 Q CA -0.339 55.515 55.803 0.085 0.000 0.768 160 Q CB 2.399 31.168 28.738 0.052 0.000 1.250 160 Q HN 0.817 nan 8.270 nan 0.000 0.447 161 E N 0.599 120.861 120.200 0.103 0.000 2.322 161 E HA 0.587 4.934 4.350 -0.006 0.000 0.257 161 E C -1.125 175.529 176.600 0.091 0.000 1.155 161 E CA -0.235 56.228 56.400 0.106 0.000 0.936 161 E CB 1.311 31.063 29.700 0.088 0.000 1.130 161 E HN 0.342 nan 8.360 nan 0.000 0.465 162 S N 0.899 116.657 115.700 0.097 0.000 2.581 162 S HA 0.303 4.769 4.470 -0.006 0.000 0.306 162 S C -1.975 172.690 174.600 0.109 0.000 1.080 162 S CA -0.700 57.554 58.200 0.090 0.000 0.925 162 S CB 0.689 63.939 63.200 0.083 0.000 1.128 162 S HN 0.432 nan 8.310 nan 0.000 0.451 163 V N 4.463 124.440 119.914 0.105 0.000 2.823 163 V HA 0.934 5.050 4.120 -0.006 0.000 0.312 163 V C 0.288 176.457 176.094 0.126 0.000 1.072 163 V CA 0.336 62.717 62.300 0.135 0.000 0.937 163 V CB 1.874 33.780 31.823 0.138 0.000 1.013 163 V HN 1.188 nan 8.190 nan 0.000 0.430 164 T N 2.502 117.140 114.554 0.140 0.000 2.788 164 T HA 0.486 4.832 4.350 -0.006 0.000 0.280 164 T C -0.103 174.682 174.700 0.141 0.000 0.984 164 T CA -0.496 61.667 62.100 0.105 0.000 0.972 164 T CB 1.017 69.920 68.868 0.059 0.000 1.039 164 T HN 0.798 nan 8.240 nan 0.000 0.530 165 E N 1.330 121.569 120.200 0.064 0.000 2.200 165 E HA 0.130 4.476 4.350 -0.006 0.000 0.283 165 E C 0.015 176.534 176.600 -0.135 0.000 1.015 165 E CA -0.285 56.138 56.400 0.039 0.000 0.819 165 E CB 1.036 30.755 29.700 0.032 0.000 1.081 165 E HN 0.657 nan 8.360 nan 0.000 0.397 166 Q N 2.198 121.767 119.800 -0.385 0.000 3.520 166 Q HA -0.199 4.137 4.340 -0.006 0.000 0.395 166 Q C 0.132 175.928 176.000 -0.339 0.000 1.035 166 Q CA 0.738 56.139 55.803 -0.670 0.000 1.260 166 Q CB 0.225 28.578 28.738 -0.643 0.000 1.061 166 Q HN 0.404 nan 8.270 nan 0.000 0.469 167 D N 1.298 121.519 120.400 -0.298 0.000 2.571 167 D HA -0.085 4.551 4.640 -0.006 0.000 0.231 167 D C 0.786 176.990 176.300 -0.160 0.000 1.133 167 D CA 0.691 54.586 54.000 -0.176 0.000 0.862 167 D CB 0.812 41.527 40.800 -0.141 0.000 1.179 167 D HN 0.631 nan 8.370 nan 0.000 0.474 168 S N 3.029 118.664 115.700 -0.109 0.000 2.481 168 S HA -0.081 4.385 4.470 -0.006 0.000 0.231 168 S C 1.317 175.864 174.600 -0.087 0.000 0.996 168 S CA 0.678 58.823 58.200 -0.092 0.000 0.942 168 S CB 0.315 63.484 63.200 -0.052 0.000 0.768 168 S HN 0.499 nan 8.310 nan 0.000 0.520 169 K N 0.907 121.257 120.400 -0.083 0.000 2.344 169 K HA 0.110 4.426 4.320 -0.006 0.000 0.200 169 K C 0.929 177.484 176.600 -0.076 0.000 1.132 169 K CA 0.828 57.075 56.287 -0.066 0.000 0.935 169 K CB 0.133 32.605 32.500 -0.046 0.000 1.089 169 K HN 0.414 nan 8.250 nan 0.000 0.496 170 D N -0.164 120.186 120.400 -0.084 0.000 2.369 170 D HA 0.047 4.683 4.640 -0.006 0.000 0.211 170 D C -0.558 175.673 176.300 -0.114 0.000 1.077 170 D CA -0.048 53.903 54.000 -0.083 0.000 0.842 170 D CB 0.353 41.119 40.800 -0.057 0.000 0.947 170 D HN -0.117 nan 8.370 nan 0.000 0.509 171 S N -0.919 114.690 115.700 -0.153 0.000 3.608 171 S HA -0.149 4.317 4.470 -0.006 0.000 0.382 171 S C -0.037 174.454 174.600 -0.181 0.000 0.945 171 S CA 0.927 59.009 58.200 -0.197 0.000 1.256 171 S CB -2.113 60.970 63.200 -0.194 0.000 0.913 171 S HN 0.642 nan 8.310 nan 0.000 0.518 172 T N -0.235 114.165 114.554 -0.257 0.000 2.883 172 T HA 0.698 5.044 4.350 -0.006 0.000 0.296 172 T C -0.983 173.419 174.700 -0.497 0.000 1.117 172 T CA -0.511 61.434 62.100 -0.259 0.000 1.006 172 T CB 0.912 69.707 68.868 -0.121 0.000 1.191 172 T HN 0.210 nan 8.240 nan 0.000 0.508 173 Y N 0.478 120.511 120.300 -0.446 0.000 2.596 173 Y HA 0.740 5.285 4.550 -0.007 0.000 0.326 173 Y C 0.512 176.016 175.900 -0.659 0.000 1.167 173 Y CA -0.554 57.191 58.100 -0.592 0.000 1.246 173 Y CB 1.949 39.922 38.460 -0.812 0.000 1.347 173 Y HN 0.542 nan 8.280 nan 0.000 0.515 174 S N 1.174 116.826 115.700 -0.081 0.000 2.570 174 S HA 0.524 4.990 4.470 -0.006 0.000 0.286 174 S C -1.798 173.027 174.600 0.376 0.000 1.143 174 S CA -0.809 57.581 58.200 0.316 0.000 0.921 174 S CB 1.293 64.603 63.200 0.183 0.000 1.108 174 S HN 0.596 nan 8.310 nan 0.000 0.456 175 L N 0.617 122.126 121.223 0.477 0.000 2.279 175 L HA 1.074 5.410 4.340 -0.006 0.000 0.262 175 L C -0.503 176.475 176.870 0.180 0.000 1.019 175 L CA -0.439 54.561 54.840 0.267 0.000 0.823 175 L CB 2.035 44.241 42.059 0.245 0.000 1.358 175 L HN 0.678 nan 8.230 nan 0.000 0.432 176 S N 0.359 116.151 115.700 0.153 0.000 2.672 176 S HA 0.688 5.154 4.470 -0.006 0.000 0.291 176 S C -0.663 174.039 174.600 0.170 0.000 1.145 176 S CA -0.445 57.850 58.200 0.160 0.000 1.013 176 S CB 1.161 64.456 63.200 0.158 0.000 1.017 176 S HN 0.947 nan 8.310 nan 0.000 0.487 177 S N 2.109 117.936 115.700 0.211 0.000 2.541 177 S HA 0.746 5.212 4.470 -0.006 0.000 0.283 177 S C -0.648 174.220 174.600 0.446 0.000 1.196 177 S CA -0.335 58.053 58.200 0.314 0.000 1.062 177 S CB 0.792 64.175 63.200 0.304 0.000 1.009 177 S HN 0.830 nan 8.310 nan 0.000 0.502 178 T N 4.846 119.597 114.554 0.327 0.000 2.963 178 T HA 0.319 4.665 4.350 -0.006 0.000 0.328 178 T C -0.778 173.887 174.700 -0.059 0.000 1.048 178 T CA -0.428 61.760 62.100 0.146 0.000 1.033 178 T CB 0.685 69.600 68.868 0.078 0.000 1.010 178 T HN 0.489 nan 8.240 nan 0.000 0.469 179 L N 3.577 124.541 121.223 -0.433 0.000 2.305 179 L HA 0.714 5.050 4.340 -0.006 0.000 0.281 179 L C 0.231 176.856 176.870 -0.409 0.000 1.085 179 L CA 0.385 54.840 54.840 -0.642 0.000 0.813 179 L CB 1.211 42.420 42.059 -1.416 0.000 1.157 179 L HN 0.651 nan 8.230 nan 0.000 0.436 180 T N 6.005 120.403 114.554 -0.260 0.000 2.879 180 T HA 0.688 5.034 4.350 -0.006 0.000 0.290 180 T C -0.959 173.658 174.700 -0.139 0.000 0.993 180 T CA -0.521 61.466 62.100 -0.188 0.000 0.975 180 T CB 0.449 69.243 68.868 -0.123 0.000 0.981 180 T HN 0.533 nan 8.240 nan 0.000 0.439 181 L N 3.155 124.300 121.223 -0.130 0.000 2.376 181 L HA 0.661 4.997 4.340 -0.006 0.000 0.258 181 L C 0.489 177.337 176.870 -0.036 0.000 1.013 181 L CA -1.367 53.441 54.840 -0.052 0.000 0.822 181 L CB 2.477 44.539 42.059 0.006 0.000 1.388 181 L HN 0.812 nan 8.230 nan 0.000 0.413 182 S N -0.386 115.321 115.700 0.010 0.000 2.593 182 S HA 0.133 4.599 4.470 -0.006 0.000 0.269 182 S C 0.874 175.510 174.600 0.060 0.000 1.334 182 S CA -0.378 57.832 58.200 0.017 0.000 1.015 182 S CB 1.270 64.485 63.200 0.026 0.000 0.912 182 S HN 0.763 nan 8.310 nan 0.000 0.541 183 K N 1.448 121.876 120.400 0.046 0.000 2.089 183 K HA -0.229 4.087 4.320 -0.006 0.000 0.210 183 K C 2.195 178.891 176.600 0.160 0.000 1.048 183 K CA 1.626 57.974 56.287 0.101 0.000 0.926 183 K CB -0.941 31.597 32.500 0.064 0.000 0.714 183 K HN 0.789 nan 8.250 nan 0.000 0.448 184 A N 1.662 124.542 122.820 0.100 0.000 1.834 184 A HA -0.237 4.079 4.320 -0.006 0.000 0.216 184 A C 1.783 179.429 177.584 0.103 0.000 1.203 184 A CA 2.282 54.368 52.037 0.082 0.000 0.621 184 A CB -1.068 17.962 19.000 0.050 0.000 0.841 184 A HN 0.427 nan 8.150 nan 0.000 0.446 185 D N -2.250 118.219 120.400 0.114 0.000 2.265 185 D HA -0.143 4.493 4.640 -0.006 0.000 0.208 185 D C 1.521 177.973 176.300 0.254 0.000 0.977 185 D CA 1.283 55.371 54.000 0.147 0.000 0.871 185 D CB -0.253 40.634 40.800 0.146 0.000 0.925 185 D HN 0.610 nan 8.370 nan 0.000 0.485 186 Y N 1.617 121.993 120.300 0.126 0.000 2.184 186 Y HA -0.113 4.433 4.550 -0.006 0.000 0.290 186 Y C 1.897 177.934 175.900 0.229 0.000 1.129 186 Y CA 1.232 59.447 58.100 0.192 0.000 1.144 186 Y CB 0.030 38.536 38.460 0.076 0.000 0.995 186 Y HN -0.127 nan 8.280 nan 0.000 0.513 187 E N 0.746 120.992 120.200 0.076 0.000 2.209 187 E HA -0.186 4.160 4.350 -0.006 0.000 0.196 187 E C 1.212 177.747 176.600 -0.108 0.000 0.993 187 E CA 1.213 57.584 56.400 -0.049 0.000 0.819 187 E CB -0.343 29.375 29.700 0.029 0.000 0.745 187 E HN 0.548 nan 8.360 nan 0.000 0.477 188 K N 0.810 121.144 120.400 -0.110 0.000 2.665 188 K HA 0.050 4.366 4.320 -0.006 0.000 0.214 188 K C 0.078 176.307 176.600 -0.618 0.000 1.032 188 K CA 0.266 56.377 56.287 -0.294 0.000 1.198 188 K CB 0.072 32.396 32.500 -0.294 0.000 0.941 188 K HN 0.119 nan 8.250 nan 0.000 0.491 189 H N -1.130 117.845 119.070 -0.157 0.000 3.014 189 H HA 0.162 4.714 4.556 -0.007 0.000 0.337 189 H C 0.059 175.125 175.328 -0.437 0.000 1.320 189 H CA -0.691 55.180 56.048 -0.295 0.000 1.128 189 H CB 1.903 31.448 29.762 -0.362 0.000 1.862 189 H HN -0.169 nan 8.280 nan 0.000 0.536 190 K N 0.658 120.862 120.400 -0.327 0.000 2.353 190 K HA 0.192 4.509 4.320 -0.006 0.000 0.206 190 K C -0.261 176.043 176.600 -0.493 0.000 1.191 190 K CA 0.462 56.550 56.287 -0.333 0.000 0.897 190 K CB 0.759 33.151 32.500 -0.179 0.000 1.283 190 K HN 0.181 nan 8.250 nan 0.000 0.477 191 V N 3.708 123.339 119.914 -0.470 0.000 2.339 191 V HA 0.189 4.305 4.120 -0.006 0.000 0.261 191 V C -1.053 174.716 176.094 -0.542 0.000 1.058 191 V CA -0.426 61.627 62.300 -0.411 0.000 0.897 191 V CB -0.196 31.494 31.823 -0.222 0.000 1.052 191 V HN 0.125 nan 8.190 nan 0.000 0.480 192 Y N 3.170 123.240 120.300 -0.384 0.000 2.328 192 Y HA 0.753 5.299 4.550 -0.006 0.000 0.337 192 Y C 0.401 176.213 175.900 -0.146 0.000 1.008 192 Y CA -0.627 57.288 58.100 -0.308 0.000 1.129 192 Y CB 1.839 39.995 38.460 -0.508 0.000 1.185 192 Y HN 0.694 nan 8.280 nan 0.000 0.476 193 A N 1.710 124.684 122.820 0.257 0.000 2.574 193 A HA 0.705 5.021 4.320 -0.006 0.000 0.297 193 A C -1.293 176.372 177.584 0.135 0.000 1.062 193 A CA -0.835 51.305 52.037 0.171 0.000 0.686 193 A CB 0.487 19.511 19.000 0.040 0.000 1.285 193 A HN 0.983 nan 8.150 nan 0.000 0.403 194 c N 0.653 119.162 118.600 -0.150 0.000 2.340 194 c HA 0.831 5.397 4.570 -0.006 0.000 0.323 194 c C -0.323 173.570 174.090 -0.328 0.000 1.260 194 c CA -0.592 55.423 56.329 -0.523 0.000 1.464 194 c CB 0.322 42.033 42.510 -1.332 0.000 2.156 194 c HN 0.966 nan 8.230 nan 0.000 0.476 195 E N 2.415 122.459 120.200 -0.261 0.000 2.174 195 E HA 0.585 4.931 4.350 -0.006 0.000 0.282 195 E C -1.099 175.384 176.600 -0.196 0.000 0.992 195 E CA -0.405 55.888 56.400 -0.180 0.000 0.803 195 E CB 1.522 31.154 29.700 -0.114 0.000 1.090 195 E HN 0.728 nan 8.360 nan 0.000 0.396 196 V N 4.569 124.378 119.914 -0.174 0.000 2.357 196 V HA 0.258 4.375 4.120 -0.006 0.000 0.284 196 V C -0.186 175.843 176.094 -0.109 0.000 1.018 196 V CA -0.568 61.629 62.300 -0.171 0.000 0.841 196 V CB 1.703 33.401 31.823 -0.209 0.000 0.991 196 V HN 0.736 nan 8.190 nan 0.000 0.437 197 T N 4.201 118.707 114.554 -0.081 0.000 2.902 197 T HA 0.692 5.038 4.350 -0.006 0.000 0.283 197 T C -0.757 173.961 174.700 0.030 0.000 1.009 197 T CA -0.390 61.691 62.100 -0.032 0.000 1.051 197 T CB 1.168 70.014 68.868 -0.036 0.000 0.999 197 T HN 0.874 nan 8.240 nan 0.000 0.474 198 H N 0.276 119.298 119.070 -0.080 0.000 3.081 198 H HA 0.209 4.761 4.556 -0.007 0.000 0.322 198 H C 0.527 175.841 175.328 -0.023 0.000 1.266 198 H CA -0.622 55.388 56.048 -0.064 0.000 1.279 198 H CB 1.305 31.006 29.762 -0.102 0.000 1.954 198 H HN 0.586 nan 8.280 nan 0.000 0.530 199 Q N 2.129 121.578 119.800 -0.584 0.000 2.437 199 Q HA 0.052 4.388 4.340 -0.006 0.000 0.210 199 Q C 0.871 176.775 176.000 -0.160 0.000 0.972 199 Q CA 1.493 57.112 55.803 -0.308 0.000 0.903 199 Q CB 0.126 28.703 28.738 -0.268 0.000 0.967 199 Q HN 0.665 nan 8.270 nan 0.000 0.486 200 G N 0.860 109.628 108.800 -0.054 0.000 3.088 200 G HA2 0.237 4.193 3.960 -0.006 0.000 0.212 200 G HA3 0.237 4.193 3.960 -0.006 0.000 0.212 200 G C -0.024 174.977 174.900 0.168 0.000 1.173 200 G CA -0.322 44.911 45.100 0.223 0.000 0.779 200 G HN 0.209 nan 8.290 nan 0.000 0.540 201 L N 1.220 122.509 121.223 0.111 0.000 2.349 201 L HA 0.249 4.585 4.340 -0.006 0.000 0.278 201 L C 1.196 178.076 176.870 0.017 0.000 0.996 201 L CA -0.677 54.196 54.840 0.055 0.000 0.825 201 L CB 2.174 44.261 42.059 0.045 0.000 1.243 201 L HN 0.099 nan 8.230 nan 0.000 0.412 202 S N 0.197 115.903 115.700 0.009 0.000 2.603 202 S HA 0.070 4.537 4.470 -0.006 0.000 0.229 202 S C 0.386 174.981 174.600 -0.008 0.000 0.972 202 S CA 0.150 58.349 58.200 -0.001 0.000 0.935 202 S CB -0.454 62.745 63.200 -0.000 0.000 0.769 202 S HN 0.732 nan 8.310 nan 0.000 0.536 203 S N -1.156 114.538 115.700 -0.011 0.000 2.669 203 S HA 0.361 4.827 4.470 -0.006 0.000 0.304 203 S C -3.605 170.979 174.600 -0.026 0.000 1.021 203 S CA -1.417 56.772 58.200 -0.019 0.000 0.854 203 S CB -0.278 62.911 63.200 -0.019 0.000 1.048 203 S HN 0.005 nan 8.310 nan 0.000 0.452 204 P HA 0.121 nan 4.420 nan 0.000 0.251 204 P C 0.003 177.268 177.300 -0.058 0.000 1.154 204 P CA 0.074 63.146 63.100 -0.047 0.000 0.805 204 P CB 0.088 31.760 31.700 -0.047 0.000 0.759 205 V N 3.888 123.759 119.914 -0.071 0.000 2.461 205 V HA 0.448 4.565 4.120 -0.006 0.000 0.275 205 V C -0.041 175.989 176.094 -0.107 0.000 1.047 205 V CA 0.109 62.358 62.300 -0.085 0.000 0.955 205 V CB 1.138 32.905 31.823 -0.094 0.000 0.988 205 V HN 0.554 nan 8.190 nan 0.000 0.471 206 T N 6.605 121.103 114.554 -0.095 0.000 2.786 206 T HA 0.537 4.883 4.350 -0.006 0.000 0.283 206 T C -0.621 174.028 174.700 -0.085 0.000 0.992 206 T CA -0.809 61.232 62.100 -0.099 0.000 0.954 206 T CB 0.936 69.759 68.868 -0.075 0.000 0.934 206 T HN 0.769 nan 8.240 nan 0.000 0.440 207 K N 3.471 123.814 120.400 -0.095 0.000 2.159 207 K HA 0.654 4.970 4.320 -0.006 0.000 0.266 207 K C -0.098 176.516 176.600 0.024 0.000 0.975 207 K CA -0.590 55.664 56.287 -0.054 0.000 0.865 207 K CB 1.758 34.201 32.500 -0.095 0.000 1.087 207 K HN 0.871 nan 8.250 nan 0.000 0.446 208 S N 1.077 116.822 115.700 0.074 0.000 2.697 208 S HA 0.868 5.334 4.470 -0.006 0.000 0.289 208 S C -0.845 173.907 174.600 0.254 0.000 1.149 208 S CA -0.960 57.314 58.200 0.125 0.000 0.850 208 S CB 1.307 64.523 63.200 0.026 0.000 1.151 208 S HN 0.517 nan 8.310 nan 0.000 0.491 209 F N -0.944 119.081 119.950 0.123 0.000 2.654 209 F HA 0.577 5.101 4.527 -0.007 0.000 0.314 209 F C -0.254 175.626 175.800 0.133 0.000 1.116 209 F CA -0.897 57.178 58.000 0.123 0.000 1.017 209 F CB 0.360 39.452 39.000 0.153 0.000 1.285 209 F HN 0.582 nan 8.300 nan 0.000 0.448 210 N N 1.680 120.467 118.700 0.145 0.000 2.272 210 N HA 0.303 5.039 4.740 -0.006 0.000 0.195 210 N C 0.054 175.665 175.510 0.168 0.000 1.048 210 N CA 0.189 53.254 53.050 0.023 0.000 0.912 210 N CB 0.164 38.662 38.487 0.018 0.000 1.096 210 N HN 0.656 nan 8.380 nan 0.000 0.471 211 R N -0.641 119.992 120.500 0.223 0.000 2.596 211 R HA 0.097 4.433 4.340 -0.006 0.000 0.077 211 R C -0.328 176.066 176.300 0.157 0.000 0.524 211 R CA -0.341 55.899 56.100 0.234 0.000 0.760 211 R CB 0.034 30.425 30.300 0.152 0.000 0.901 211 R HN 0.247 nan 8.270 nan 0.000 0.601 212 G N 0.029 108.916 108.800 0.145 0.000 3.134 212 G HA2 0.439 4.395 3.960 -0.006 0.000 0.158 212 G HA3 0.439 4.395 3.960 -0.006 0.000 0.158 212 G C -0.629 174.328 174.900 0.096 0.000 1.334 212 G CA -0.114 45.045 45.100 0.100 0.000 1.001 212 G HN 0.130 nan 8.290 nan 0.000 0.600 213 E N -2.070 118.175 120.200 0.076 0.000 7.068 213 E HA -0.010 4.336 4.350 -0.006 0.000 0.216 213 E C 0.002 176.634 176.600 0.054 0.000 1.080 213 E CA 0.565 57.004 56.400 0.066 0.000 1.549 213 E CB -1.583 28.162 29.700 0.076 0.000 0.929 213 E HN 0.982 nan 8.360 nan 0.000 0.281 214 C N 0.000 119.326 119.300 0.044 0.000 2.653 214 C HA 0.000 4.456 4.460 -0.006 0.000 0.325 214 C CA 0.000 59.040 59.018 0.037 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