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 1u93_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.556 177.584 -0.047 0.000 1.274 1 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 L N 0.851 122.033 121.223 -0.068 0.000 2.525 2 L HA 0.250 4.591 4.340 0.002 0.000 0.278 2 L C -0.203 176.673 176.870 0.011 0.000 1.218 2 L CA 0.293 55.107 54.840 -0.044 0.000 0.878 2 L CB 0.356 42.401 42.059 -0.023 0.000 1.127 2 L HN 0.598 nan 8.230 nan 0.000 0.492 3 Q N 6.517 126.331 119.800 0.024 0.000 2.312 3 Q HA 0.465 4.806 4.340 0.002 0.000 0.263 3 Q C -1.131 174.900 176.000 0.053 0.000 0.995 3 Q CA -0.586 55.241 55.803 0.040 0.000 0.853 3 Q CB 2.622 31.382 28.738 0.036 0.000 1.300 3 Q HN 0.657 nan 8.270 nan 0.000 0.448 4 L N 2.196 123.453 121.223 0.056 0.000 2.342 4 L HA 0.400 4.741 4.340 0.002 0.000 0.276 4 L C -0.613 176.303 176.870 0.077 0.000 0.997 4 L CA -0.376 54.497 54.840 0.055 0.000 0.838 4 L CB 1.926 43.996 42.059 0.017 0.000 1.224 4 L HN 0.510 nan 8.230 nan 0.000 0.416 5 T N 2.616 117.222 114.554 0.087 0.000 2.756 5 T HA 0.360 4.711 4.350 0.002 0.000 0.290 5 T C -0.205 174.567 174.700 0.119 0.000 0.985 5 T CA -0.483 61.674 62.100 0.096 0.000 0.955 5 T CB 1.461 70.379 68.868 0.083 0.000 0.930 5 T HN 0.463 nan 8.240 nan 0.000 0.451 6 Q N 1.627 121.506 119.800 0.132 0.000 2.230 6 Q HA 0.646 4.987 4.340 0.002 0.000 0.248 6 Q C -0.526 175.558 176.000 0.140 0.000 0.915 6 Q CA -0.558 55.347 55.803 0.170 0.000 0.900 6 Q CB 1.276 30.130 28.738 0.194 0.000 1.229 6 Q HN 0.567 nan 8.270 nan 0.000 0.439 7 S N 2.292 118.081 115.700 0.148 0.000 2.548 7 S HA 0.545 5.016 4.470 0.002 0.000 0.276 7 S C -2.551 172.104 174.600 0.092 0.000 1.129 7 S CA -1.036 57.225 58.200 0.102 0.000 0.931 7 S CB 1.916 65.168 63.200 0.085 0.000 1.068 7 S HN 0.466 nan 8.310 nan 0.000 0.480 8 P HA 0.293 nan 4.420 nan 0.000 0.280 8 P C 0.559 177.897 177.300 0.063 0.000 1.272 8 P CA -0.590 62.543 63.100 0.055 0.000 0.819 8 P CB 0.903 32.627 31.700 0.040 0.000 1.122 9 S N -0.936 114.794 115.700 0.051 0.000 2.406 9 S HA 0.003 4.474 4.470 0.002 0.000 0.228 9 S C 1.043 175.668 174.600 0.041 0.000 1.020 9 S CA 0.599 58.828 58.200 0.048 0.000 0.965 9 S CB -0.462 62.760 63.200 0.037 0.000 0.798 9 S HN 0.581 nan 8.310 nan 0.000 0.488 10 S N -0.333 115.388 115.700 0.035 0.000 2.569 10 S HA 0.757 5.229 4.470 0.002 0.000 0.280 10 S C -1.471 173.161 174.600 0.053 0.000 1.111 10 S CA -0.893 57.330 58.200 0.039 0.000 0.887 10 S CB 1.690 64.890 63.200 0.001 0.000 1.095 10 S HN 0.549 nan 8.310 nan 0.000 0.476 11 L N 3.061 124.335 121.223 0.086 0.000 2.526 11 L HA 0.679 5.020 4.340 0.002 0.000 0.263 11 L C -0.925 176.038 176.870 0.155 0.000 0.943 11 L CA -0.287 54.610 54.840 0.095 0.000 0.859 11 L CB 2.103 44.205 42.059 0.070 0.000 1.313 11 L HN 0.812 nan 8.230 nan 0.000 0.406 12 S N 3.282 119.085 115.700 0.171 0.000 2.549 12 S HA 1.008 5.479 4.470 0.002 0.000 0.297 12 S C -0.359 174.370 174.600 0.215 0.000 1.115 12 S CA -0.073 58.281 58.200 0.256 0.000 1.059 12 S CB 2.062 65.472 63.200 0.351 0.000 1.046 12 S HN 1.077 nan 8.310 nan 0.000 0.506 13 A N 1.472 124.457 122.820 0.276 0.000 2.564 13 A HA 0.844 5.165 4.320 0.002 0.000 0.291 13 A C -0.758 177.019 177.584 0.323 0.000 1.102 13 A CA -0.896 51.279 52.037 0.230 0.000 0.660 13 A CB 0.952 20.045 19.000 0.155 0.000 1.283 13 A HN 0.879 nan 8.150 nan 0.000 0.430 14 S N -0.801 115.034 115.700 0.225 0.000 2.599 14 S HA 0.628 5.099 4.470 0.002 0.000 0.294 14 S C -0.307 174.420 174.600 0.211 0.000 1.094 14 S CA -0.646 57.709 58.200 0.258 0.000 0.931 14 S CB 1.647 64.916 63.200 0.114 0.000 1.093 14 S HN 0.980 nan 8.310 nan 0.000 0.488 15 V N 2.036 122.098 119.914 0.247 0.000 2.644 15 V HA 0.335 4.456 4.120 0.002 0.000 0.305 15 V C 1.526 177.637 176.094 0.029 0.000 1.053 15 V CA 1.844 64.210 62.300 0.111 0.000 1.186 15 V CB -0.123 31.781 31.823 0.135 0.000 0.895 15 V HN 1.360 nan 8.190 nan 0.000 0.490 16 G N 3.560 112.342 108.800 -0.030 0.000 2.234 16 G HA2 -0.191 3.770 3.960 0.002 0.000 0.235 16 G HA3 -0.191 3.770 3.960 0.002 0.000 0.235 16 G C -0.025 174.843 174.900 -0.053 0.000 0.997 16 G CA 0.089 45.165 45.100 -0.041 0.000 0.623 16 G HN 0.686 nan 8.290 nan 0.000 0.514 17 D N -0.022 120.349 120.400 -0.048 0.000 2.371 17 D HA 0.493 5.134 4.640 0.002 0.000 0.242 17 D C 0.803 177.044 176.300 -0.098 0.000 1.218 17 D CA -0.073 53.895 54.000 -0.054 0.000 0.945 17 D CB 0.550 41.333 40.800 -0.029 0.000 1.137 17 D HN 0.472 nan 8.370 nan 0.000 0.464 18 R N 0.890 121.336 120.500 -0.090 0.000 2.295 18 R HA 0.537 4.878 4.340 0.002 0.000 0.324 18 R C -0.632 175.600 176.300 -0.115 0.000 0.968 18 R CA -0.540 55.490 56.100 -0.116 0.000 0.837 18 R CB 0.296 30.540 30.300 -0.095 0.000 1.133 18 R HN 0.568 nan 8.270 nan 0.000 0.450 19 I N 0.283 120.760 120.570 -0.155 0.000 2.892 19 I HA 0.685 4.856 4.170 0.002 0.000 0.306 19 I C -0.952 175.058 176.117 -0.177 0.000 1.078 19 I CA -0.842 60.370 61.300 -0.147 0.000 1.032 19 I CB 2.665 40.568 38.000 -0.162 0.000 1.229 19 I HN 0.662 nan 8.210 nan 0.000 0.435 20 T N 2.107 116.571 114.554 -0.150 0.000 2.971 20 T HA 0.687 5.039 4.350 0.002 0.000 0.304 20 T C -0.820 173.792 174.700 -0.147 0.000 1.038 20 T CA -0.553 61.445 62.100 -0.170 0.000 1.007 20 T CB 1.488 70.286 68.868 -0.118 0.000 1.055 20 T HN 0.593 nan 8.240 nan 0.000 0.451 21 I N 2.803 123.247 120.570 -0.210 0.000 2.493 21 I HA 0.604 4.775 4.170 0.002 0.000 0.298 21 I C 0.473 176.583 176.117 -0.011 0.000 0.998 21 I CA -0.812 60.419 61.300 -0.115 0.000 1.137 21 I CB 2.335 40.222 38.000 -0.188 0.000 1.310 21 I HN 0.932 nan 8.210 nan 0.000 0.445 22 T N 3.719 118.371 114.554 0.163 0.000 2.908 22 T HA 0.573 4.924 4.350 0.002 0.000 0.290 22 T C -1.168 173.782 174.700 0.416 0.000 1.034 22 T CA -0.584 61.689 62.100 0.288 0.000 1.010 22 T CB 1.781 70.747 68.868 0.164 0.000 1.068 22 T HN 0.758 nan 8.240 nan 0.000 0.481 23 c N 4.896 123.774 118.600 0.463 0.000 2.481 23 c HA 0.813 5.384 4.570 0.002 0.000 0.324 23 c C -0.610 173.660 174.090 0.300 0.000 1.170 23 c CA -0.700 55.815 56.329 0.310 0.000 1.361 23 c CB 0.816 43.395 42.510 0.114 0.000 1.977 23 c HN 1.126 nan 8.230 nan 0.000 0.459 24 R N 4.596 125.220 120.500 0.206 0.000 2.494 24 R HA 0.773 5.114 4.340 0.002 0.000 0.305 24 R C -0.752 175.642 176.300 0.157 0.000 0.959 24 R CA -0.036 56.178 56.100 0.190 0.000 0.864 24 R CB 1.792 32.168 30.300 0.128 0.000 1.159 24 R HN 0.946 nan 8.270 nan 0.000 0.446 25 A N 2.105 125.036 122.820 0.184 0.000 2.312 25 A HA 0.327 4.648 4.320 0.002 0.000 0.328 25 A C 0.974 178.627 177.584 0.115 0.000 1.158 25 A CA -0.301 51.823 52.037 0.144 0.000 0.821 25 A CB 1.212 20.322 19.000 0.184 0.000 1.170 25 A HN 0.917 nan 8.150 nan 0.000 0.490 26 S N 1.044 116.795 115.700 0.086 0.000 2.447 26 S HA -0.016 4.455 4.470 0.002 0.000 0.233 26 S C 0.573 175.211 174.600 0.063 0.000 1.006 26 S CA 0.989 59.225 58.200 0.059 0.000 0.957 26 S CB -0.252 62.967 63.200 0.031 0.000 0.773 26 S HN 0.743 nan 8.310 nan 0.000 0.507 27 Q N -0.351 119.510 119.800 0.101 0.000 2.456 27 Q HA 0.614 4.955 4.340 0.002 0.000 0.283 27 Q C -0.375 175.766 176.000 0.235 0.000 1.084 27 Q CA -0.712 55.174 55.803 0.140 0.000 0.801 27 Q CB 1.765 30.561 28.738 0.098 0.000 1.434 27 Q HN 0.324 nan 8.270 nan 0.000 0.419 28 G N -0.040 108.892 108.800 0.220 0.000 2.380 28 G HA2 0.301 4.262 3.960 0.002 0.000 0.242 28 G HA3 0.301 4.262 3.960 0.002 0.000 0.242 28 G C 0.488 175.482 174.900 0.157 0.000 1.298 28 G CA -0.258 44.941 45.100 0.164 0.000 0.878 28 G HN 0.492 nan 8.290 nan 0.000 0.542 29 V N 0.465 120.415 119.914 0.060 0.000 3.085 29 V HA 0.320 4.441 4.120 0.002 0.000 0.345 29 V C 1.217 177.089 176.094 -0.369 0.000 1.397 29 V CA 0.642 62.848 62.300 -0.157 0.000 1.165 29 V CB -1.535 30.283 31.823 -0.008 0.000 1.153 29 V HN 1.520 nan 8.190 nan 0.000 0.495 30 T N -0.516 113.856 114.554 -0.303 0.000 14.090 30 T HA -0.385 3.966 4.350 0.002 0.000 0.418 30 T C 1.110 175.802 174.700 -0.014 0.000 1.441 30 T CA 2.275 64.239 62.100 -0.226 0.000 2.331 30 T CB -2.275 66.353 68.868 -0.400 0.000 2.757 30 T HN 1.907 nan 8.240 nan 0.000 0.287 31 S N 1.030 116.709 115.700 -0.035 0.000 2.572 31 S HA 0.625 5.096 4.470 0.002 0.000 0.228 31 S C 0.938 175.522 174.600 -0.025 0.000 0.963 31 S CA 0.317 58.557 58.200 0.065 0.000 0.939 31 S CB 0.098 63.315 63.200 0.029 0.000 0.804 31 S HN 1.567 nan 8.310 nan 0.000 0.480 32 A N 1.808 124.557 122.820 -0.117 0.000 3.037 32 A HA 0.667 4.988 4.320 0.002 0.000 0.272 32 A C -0.352 177.058 177.584 -0.291 0.000 1.723 32 A CA -0.370 51.566 52.037 -0.167 0.000 1.413 32 A CB -0.724 18.189 19.000 -0.146 0.000 1.112 32 A HN 0.705 nan 8.150 nan 0.000 0.606 33 L N 1.230 122.255 121.223 -0.330 0.000 2.455 33 L HA 0.802 5.143 4.340 0.002 0.000 0.264 33 L C -0.445 176.180 176.870 -0.408 0.000 0.968 33 L CA -0.218 54.303 54.840 -0.531 0.000 0.827 33 L CB 2.059 43.474 42.059 -1.074 0.000 1.317 33 L HN 0.467 nan 8.230 nan 0.000 0.407 34 A N 3.113 125.662 122.820 -0.452 0.000 2.401 34 A HA 0.808 5.129 4.320 0.002 0.000 0.310 34 A C -2.157 175.102 177.584 -0.541 0.000 1.075 34 A CA -0.423 51.381 52.037 -0.389 0.000 0.746 34 A CB 0.948 19.750 19.000 -0.329 0.000 1.277 34 A HN 0.704 nan 8.150 nan 0.000 0.425 35 W N 0.134 121.230 121.300 -0.339 0.000 2.606 35 W HA 0.693 5.354 4.660 0.002 0.000 0.332 35 W C -1.071 175.208 176.519 -0.401 0.000 1.052 35 W CA 0.107 57.339 57.345 -0.188 0.000 1.223 35 W CB 1.524 30.965 29.460 -0.031 0.000 1.383 35 W HN 0.620 nan 8.180 nan 0.000 0.524 36 Y N 0.841 121.390 120.300 0.415 0.000 2.545 36 Y HA 0.556 5.107 4.550 0.002 0.000 0.348 36 Y C -0.176 175.820 175.900 0.161 0.000 1.002 36 Y CA -1.703 56.541 58.100 0.239 0.000 1.039 36 Y CB 2.070 40.663 38.460 0.223 0.000 1.271 36 Y HN 0.285 nan 8.280 nan 0.000 0.467 37 R N 2.080 122.650 120.500 0.117 0.000 2.494 37 R HA 0.493 4.834 4.340 0.002 0.000 0.305 37 R C -1.538 174.696 176.300 -0.111 0.000 0.959 37 R CA -0.653 55.274 56.100 -0.288 0.000 0.864 37 R CB 1.635 31.748 30.300 -0.311 0.000 1.159 37 R HN 0.883 nan 8.270 nan 0.000 0.446 38 Q N 4.180 123.889 119.800 -0.152 0.000 2.310 38 Q HA 0.309 4.650 4.340 0.002 0.000 0.270 38 Q C -1.291 174.689 176.000 -0.034 0.000 1.025 38 Q CA -0.787 55.006 55.803 -0.016 0.000 0.772 38 Q CB 1.650 30.449 28.738 0.102 0.000 1.253 38 Q HN 0.542 nan 8.270 nan 0.000 0.450 39 K N 3.855 124.253 120.400 -0.004 0.000 2.098 39 K HA 0.449 4.771 4.320 0.002 0.000 0.261 39 K C -2.464 174.159 176.600 0.038 0.000 0.987 39 K CA -1.860 54.442 56.287 0.025 0.000 0.916 39 K CB 0.699 33.222 32.500 0.039 0.000 1.039 39 K HN 0.430 nan 8.250 nan 0.000 0.455 40 P HA -0.101 nan 4.420 nan 0.000 0.265 40 P C 0.576 177.898 177.300 0.037 0.000 1.187 40 P CA 1.025 64.156 63.100 0.051 0.000 0.766 40 P CB 0.377 32.114 31.700 0.062 0.000 0.820 41 G N 1.242 110.059 108.800 0.029 0.000 2.189 41 G HA2 -0.249 3.712 3.960 0.002 0.000 0.267 41 G HA3 -0.249 3.712 3.960 0.002 0.000 0.267 41 G C 0.429 175.336 174.900 0.011 0.000 0.975 41 G CA 0.408 45.519 45.100 0.018 0.000 0.644 41 G HN 0.616 nan 8.290 nan 0.000 0.537 42 S N 0.919 116.626 115.700 0.012 0.000 2.677 42 S HA 0.784 5.255 4.470 0.002 0.000 0.304 42 S C -2.288 172.307 174.600 -0.008 0.000 1.108 42 S CA -0.810 57.393 58.200 0.005 0.000 0.944 42 S CB 2.727 65.936 63.200 0.014 0.000 1.127 42 S HN 0.279 nan 8.310 nan 0.000 0.511 43 P HA 0.390 nan 4.420 nan 0.000 0.276 43 P C -2.864 174.420 177.300 -0.028 0.000 1.252 43 P CA -1.590 61.486 63.100 -0.040 0.000 0.802 43 P CB -0.822 30.857 31.700 -0.035 0.000 1.035 44 P HA 0.163 nan 4.420 nan 0.000 0.269 44 P C -0.531 176.817 177.300 0.081 0.000 1.215 44 P CA 0.169 63.262 63.100 -0.012 0.000 0.780 44 P CB 0.374 31.960 31.700 -0.190 0.000 0.898 45 Q N 1.922 121.822 119.800 0.166 0.000 2.340 45 Q HA 0.412 4.753 4.340 0.002 0.000 0.268 45 Q C -1.209 174.944 176.000 0.255 0.000 1.031 45 Q CA -1.108 54.794 55.803 0.165 0.000 0.804 45 Q CB 1.126 29.901 28.738 0.063 0.000 1.286 45 Q HN 0.252 nan 8.270 nan 0.000 0.448 46 L N 5.078 126.448 121.223 0.245 0.000 2.513 46 L HA 0.068 4.409 4.340 0.002 0.000 0.272 46 L C -0.485 176.356 176.870 -0.048 0.000 1.187 46 L CA 0.938 55.806 54.840 0.047 0.000 0.895 46 L CB 0.325 42.423 42.059 0.065 0.000 1.147 46 L HN 0.939 nan 8.230 nan 0.000 0.483 47 L N 5.178 126.325 121.223 -0.126 0.000 2.435 47 L HA 0.317 4.658 4.340 0.002 0.000 0.195 47 L C -0.063 176.784 176.870 -0.039 0.000 1.072 47 L CA -0.039 54.706 54.840 -0.158 0.000 0.833 47 L CB 0.108 41.998 42.059 -0.281 0.000 1.081 47 L HN 0.423 nan 8.230 nan 0.000 0.485 48 I N 0.132 120.707 120.570 0.008 0.000 2.533 48 I HA 0.269 4.440 4.170 0.002 0.000 0.290 48 I C -1.029 175.118 176.117 0.050 0.000 1.056 48 I CA -0.667 60.664 61.300 0.053 0.000 1.057 48 I CB 1.646 39.752 38.000 0.176 0.000 1.240 48 I HN 0.039 nan 8.210 nan 0.000 0.423 49 Y N 2.032 122.309 120.300 -0.037 0.000 2.549 49 Y HA 0.619 5.170 4.550 0.002 0.000 0.339 49 Y C 0.329 176.207 175.900 -0.037 0.000 1.053 49 Y CA -1.284 56.772 58.100 -0.074 0.000 1.105 49 Y CB 0.911 39.331 38.460 -0.067 0.000 1.258 49 Y HN 0.674 nan 8.280 nan 0.000 0.478 50 D N 1.741 122.179 120.400 0.063 0.000 2.689 50 D HA -0.264 4.377 4.640 0.002 0.000 0.237 50 D C 1.018 177.293 176.300 -0.042 0.000 1.148 50 D CA 1.622 55.620 54.000 -0.003 0.000 0.656 50 D CB -1.121 39.703 40.800 0.040 0.000 1.050 50 D HN 1.635 nan 8.370 nan 0.000 0.426 51 A N -0.882 121.935 122.820 -0.005 0.000 3.310 51 A HA -0.378 3.943 4.320 0.002 0.000 0.240 51 A C 1.795 179.467 177.584 0.147 0.000 0.530 51 A CA 3.346 55.471 52.037 0.147 0.000 1.129 51 A CB -2.051 17.125 19.000 0.294 0.000 1.333 51 A HN 1.633 nan 8.150 nan 0.000 0.674 52 S N -2.403 113.295 115.700 -0.002 0.000 2.820 52 S HA 0.491 4.962 4.470 0.002 0.000 0.265 52 S C 0.246 174.756 174.600 -0.151 0.000 1.043 52 S CA 0.954 59.136 58.200 -0.029 0.000 1.245 52 S CB -0.006 63.186 63.200 -0.012 0.000 1.187 52 S HN 1.052 nan 8.310 nan 0.000 0.673 53 S N 2.542 118.022 115.700 -0.367 0.000 2.548 53 S HA 0.405 4.876 4.470 0.002 0.000 0.277 53 S C -0.259 174.078 174.600 -0.439 0.000 1.315 53 S CA -0.561 57.302 58.200 -0.561 0.000 1.050 53 S CB 0.815 63.288 63.200 -1.211 0.000 0.918 53 S HN 0.545 nan 8.310 nan 0.000 0.497 54 L N 3.098 124.215 121.223 -0.176 0.000 2.313 54 L HA 0.267 4.608 4.340 0.002 0.000 0.282 54 L C 0.484 177.415 176.870 0.102 0.000 1.092 54 L CA -0.404 54.423 54.840 -0.021 0.000 0.831 54 L CB 0.830 42.903 42.059 0.023 0.000 1.159 54 L HN 0.675 nan 8.230 nan 0.000 0.442 55 E N 3.421 123.725 120.200 0.173 0.000 2.392 55 E HA -0.021 4.330 4.350 0.002 0.000 0.264 55 E C -0.196 176.492 176.600 0.147 0.000 1.024 55 E CA 0.055 56.611 56.400 0.259 0.000 0.903 55 E CB 0.992 30.799 29.700 0.179 0.000 0.963 55 E HN 0.521 nan 8.360 nan 0.000 0.432 56 S N 3.238 119.016 115.700 0.130 0.000 2.544 56 S HA 0.347 4.818 4.470 0.002 0.000 0.290 56 S C 1.037 175.675 174.600 0.063 0.000 1.276 56 S CA 0.814 59.064 58.200 0.083 0.000 1.075 56 S CB -0.497 62.739 63.200 0.060 0.000 0.849 56 S HN 1.108 nan 8.310 nan 0.000 0.494 57 G N 2.946 111.783 108.800 0.061 0.000 2.175 57 G HA2 -0.217 3.744 3.960 0.002 0.000 0.244 57 G HA3 -0.217 3.744 3.960 0.002 0.000 0.244 57 G C 0.068 175.008 174.900 0.066 0.000 0.982 57 G CA 0.040 45.173 45.100 0.056 0.000 0.641 57 G HN 1.012 nan 8.290 nan 0.000 0.527 58 V N 3.390 123.349 119.914 0.075 0.000 2.465 58 V HA 0.475 4.596 4.120 0.002 0.000 0.279 58 V C -1.186 174.999 176.094 0.152 0.000 1.045 58 V CA -1.367 60.987 62.300 0.090 0.000 0.938 58 V CB 1.394 33.240 31.823 0.039 0.000 0.986 58 V HN 0.230 nan 8.190 nan 0.000 0.467 59 P HA 0.048 nan 4.420 nan 0.000 0.266 59 P C 0.850 178.270 177.300 0.201 0.000 1.195 59 P CA 0.059 63.279 63.100 0.200 0.000 0.768 59 P CB 0.631 32.447 31.700 0.193 0.000 0.838 60 S N 3.126 118.880 115.700 0.089 0.000 2.469 60 S HA -0.197 4.274 4.470 0.002 0.000 0.238 60 S C 1.503 176.100 174.600 -0.005 0.000 0.998 60 S CA 0.523 58.754 58.200 0.051 0.000 0.957 60 S CB -0.750 62.462 63.200 0.020 0.000 0.764 60 S HN 0.600 nan 8.310 nan 0.000 0.514 61 R N -0.117 120.331 120.500 -0.087 0.000 2.293 61 R HA 0.117 4.458 4.340 0.002 0.000 0.219 61 R C -0.358 175.754 176.300 -0.314 0.000 1.091 61 R CA 0.400 56.359 56.100 -0.234 0.000 1.004 61 R CB -0.671 29.408 30.300 -0.368 0.000 0.865 61 R HN 0.426 nan 8.270 nan 0.000 0.469 62 F N 1.039 120.955 119.950 -0.056 0.000 2.404 62 F HA 0.331 4.859 4.527 0.002 0.000 0.345 62 F C 0.443 176.191 175.800 -0.087 0.000 1.110 62 F CA -0.426 57.526 58.000 -0.080 0.000 1.130 62 F CB 1.809 40.785 39.000 -0.040 0.000 1.129 62 F HN -0.084 nan 8.300 nan 0.000 0.500 63 S N 1.977 117.709 115.700 0.053 0.000 2.540 63 S HA 0.834 5.305 4.470 0.002 0.000 0.275 63 S C -0.675 173.885 174.600 -0.066 0.000 1.123 63 S CA -0.533 57.661 58.200 -0.010 0.000 0.907 63 S CB 1.522 64.695 63.200 -0.045 0.000 1.081 63 S HN 0.924 nan 8.310 nan 0.000 0.476 64 G N 1.593 110.377 108.800 -0.027 0.000 2.542 64 G HA2 0.676 4.637 3.960 0.002 0.000 0.311 64 G HA3 0.676 4.637 3.960 0.002 0.000 0.311 64 G C -0.707 174.231 174.900 0.065 0.000 1.298 64 G CA -0.342 44.762 45.100 0.008 0.000 0.973 64 G HN 1.210 nan 8.290 nan 0.000 0.487 65 S N 0.093 115.855 115.700 0.103 0.000 2.685 65 S HA 0.961 5.432 4.470 0.002 0.000 0.282 65 S C 0.076 174.737 174.600 0.102 0.000 1.159 65 S CA 0.123 58.368 58.200 0.076 0.000 0.833 65 S CB 1.726 64.932 63.200 0.009 0.000 1.151 65 S HN 2.658 nan 8.310 nan 0.000 0.485 66 G N 0.045 108.833 108.800 -0.020 0.000 2.612 66 G HA2 0.429 4.391 3.960 0.002 0.000 0.686 66 G HA3 0.429 4.391 3.960 0.002 0.000 0.686 66 G C -0.431 174.269 174.900 -0.333 0.000 1.274 66 G CA 0.062 45.025 45.100 -0.228 0.000 0.849 66 G HN 2.413 nan 8.290 nan 0.000 0.595 67 S N -0.821 114.507 115.700 -0.620 0.000 2.611 67 S HA 0.995 5.466 4.470 0.002 0.000 0.268 67 S C 1.132 175.463 174.600 -0.448 0.000 1.156 67 S CA 0.718 58.679 58.200 -0.399 0.000 0.817 67 S CB 1.295 64.424 63.200 -0.118 0.000 1.122 67 S HN 3.179 nan 8.310 nan 0.000 0.466 68 G N 1.390 110.125 108.800 -0.108 0.000 2.720 68 G HA2 -0.309 3.652 3.960 0.002 0.000 0.293 68 G HA3 -0.309 3.652 3.960 0.002 0.000 0.293 68 G C 0.829 175.761 174.900 0.053 0.000 1.256 68 G CA 1.392 46.461 45.100 -0.052 0.000 0.974 68 G HN 2.277 nan 8.290 nan 0.000 0.551 69 T N -1.573 112.953 114.554 -0.046 0.000 3.040 69 T HA 0.566 4.917 4.350 0.002 0.000 0.266 69 T C 0.352 175.078 174.700 0.043 0.000 1.005 69 T CA 1.236 63.390 62.100 0.089 0.000 0.906 69 T CB 1.078 69.983 68.868 0.062 0.000 1.082 69 T HN 0.775 nan 8.240 nan 0.000 0.531 70 E N 0.227 120.253 120.200 -0.289 0.000 2.241 70 E HA 0.591 4.942 4.350 0.002 0.000 0.263 70 E C -1.788 174.509 176.600 -0.505 0.000 0.882 70 E CA -0.877 55.408 56.400 -0.192 0.000 0.769 70 E CB 1.185 30.824 29.700 -0.102 0.000 1.185 70 E HN 0.236 nan 8.360 nan 0.000 0.415 71 F N 1.204 121.235 119.950 0.135 0.000 2.588 71 F HA 0.594 5.122 4.527 0.002 0.000 0.314 71 F C 0.034 176.040 175.800 0.343 0.000 1.069 71 F CA -0.684 57.453 58.000 0.228 0.000 0.931 71 F CB 2.408 41.561 39.000 0.255 0.000 1.260 71 F HN 0.318 nan 8.300 nan 0.000 0.465 72 T N 0.137 114.963 114.554 0.453 0.000 2.933 72 T HA 0.722 5.073 4.350 0.002 0.000 0.305 72 T C -1.765 172.854 174.700 -0.134 0.000 1.092 72 T CA -0.718 61.487 62.100 0.175 0.000 1.008 72 T CB 1.783 70.672 68.868 0.035 0.000 1.102 72 T HN 0.642 nan 8.240 nan 0.000 0.469 73 L N 2.526 123.365 121.223 -0.639 0.000 2.333 73 L HA 0.831 5.172 4.340 0.002 0.000 0.280 73 L C -0.130 176.455 176.870 -0.475 0.000 1.004 73 L CA 0.052 54.355 54.840 -0.895 0.000 0.820 73 L CB 1.999 43.039 42.059 -1.697 0.000 1.247 73 L HN 1.135 nan 8.230 nan 0.000 0.416 74 T N 4.844 119.216 114.554 -0.303 0.000 2.876 74 T HA 0.662 5.013 4.350 0.002 0.000 0.289 74 T C -0.614 173.947 174.700 -0.232 0.000 1.014 74 T CA -0.559 61.395 62.100 -0.243 0.000 0.986 74 T CB 0.828 69.592 68.868 -0.173 0.000 1.021 74 T HN 0.496 nan 8.240 nan 0.000 0.458 75 I N 4.507 124.906 120.570 -0.286 0.000 2.362 75 I HA 0.240 4.411 4.170 0.002 0.000 0.289 75 I C 1.571 177.506 176.117 -0.303 0.000 0.994 75 I CA -0.792 60.269 61.300 -0.398 0.000 1.158 75 I CB 2.114 39.827 38.000 -0.479 0.000 1.315 75 I HN 0.950 nan 8.210 nan 0.000 0.451 76 S N 2.857 118.391 115.700 -0.276 0.000 2.377 76 S HA -0.007 4.464 4.470 0.002 0.000 0.223 76 S C 0.882 175.375 174.600 -0.178 0.000 1.030 76 S CA 0.617 58.703 58.200 -0.191 0.000 0.970 76 S CB -0.010 63.100 63.200 -0.151 0.000 0.830 76 S HN 0.634 nan 8.310 nan 0.000 0.473 77 T N 2.736 117.164 114.554 -0.210 0.000 3.068 77 T HA 0.458 4.809 4.350 0.002 0.000 0.364 77 T C -0.820 173.753 174.700 -0.213 0.000 1.161 77 T CA -0.548 61.450 62.100 -0.170 0.000 1.155 77 T CB 0.976 69.768 68.868 -0.126 0.000 1.060 77 T HN 0.232 nan 8.240 nan 0.000 0.513 78 L N 4.421 125.512 121.223 -0.221 0.000 2.601 78 L HA 0.158 4.499 4.340 0.002 0.000 0.277 78 L C 0.605 177.341 176.870 -0.222 0.000 1.219 78 L CA 0.935 55.610 54.840 -0.274 0.000 0.915 78 L CB 0.126 42.000 42.059 -0.308 0.000 1.160 78 L HN 0.403 nan 8.230 nan 0.000 0.494 79 R N 6.105 126.473 120.500 -0.220 0.000 2.758 79 R HA 0.384 4.725 4.340 0.002 0.000 0.265 79 R C -1.705 174.529 176.300 -0.109 0.000 1.016 79 R CA -1.776 54.257 56.100 -0.111 0.000 1.040 79 R CB 0.560 30.823 30.300 -0.062 0.000 1.152 79 R HN 0.385 nan 8.270 nan 0.000 0.503 80 P HA -0.201 nan 4.420 nan 0.000 0.216 80 P C 0.730 178.156 177.300 0.211 0.000 1.150 80 P CA 1.443 64.683 63.100 0.233 0.000 0.843 80 P CB 0.165 31.990 31.700 0.208 0.000 0.787 81 E N -0.268 120.002 120.200 0.117 0.000 2.472 81 E HA -0.149 4.202 4.350 0.002 0.000 0.200 81 E C 0.546 177.225 176.600 0.131 0.000 1.046 81 E CA 0.845 57.322 56.400 0.130 0.000 0.871 81 E CB -0.912 28.856 29.700 0.114 0.000 0.806 81 E HN 0.295 nan 8.360 nan 0.000 0.533 82 D N 0.248 120.667 120.400 0.033 0.000 2.340 82 D HA 0.044 4.685 4.640 0.002 0.000 0.220 82 D C -0.416 175.920 176.300 0.059 0.000 1.039 82 D CA 0.057 54.109 54.000 0.088 0.000 0.866 82 D CB -0.262 40.509 40.800 -0.049 0.000 0.913 82 D HN 0.081 nan 8.370 nan 0.000 0.523 83 F N 1.418 121.481 119.950 0.190 0.000 2.466 83 F HA 0.443 4.971 4.527 0.002 0.000 0.363 83 F C 0.907 176.804 175.800 0.161 0.000 1.109 83 F CA -0.387 57.716 58.000 0.172 0.000 1.161 83 F CB 0.357 39.426 39.000 0.116 0.000 1.117 83 F HN -0.140 nan 8.300 nan 0.000 0.539 84 A N 1.830 124.847 122.820 0.328 0.000 2.428 84 A HA 0.706 5.027 4.320 0.002 0.000 0.304 84 A C -1.025 176.621 177.584 0.104 0.000 1.085 84 A CA -0.869 51.252 52.037 0.141 0.000 0.605 84 A CB 0.576 19.560 19.000 -0.028 0.000 1.393 84 A HN 0.293 nan 8.150 nan 0.000 0.541 85 T N 0.840 115.345 114.554 -0.082 0.000 2.797 85 T HA 0.649 5.000 4.350 0.002 0.000 0.279 85 T C -1.469 173.011 174.700 -0.367 0.000 0.991 85 T CA 0.211 62.243 62.100 -0.114 0.000 0.979 85 T CB 0.464 69.261 68.868 -0.119 0.000 0.943 85 T HN 0.358 nan 8.240 nan 0.000 0.444 86 Y N 1.579 121.824 120.300 -0.093 0.000 2.387 86 Y HA 0.593 5.144 4.550 0.002 0.000 0.336 86 Y C -0.487 175.387 175.900 -0.044 0.000 1.067 86 Y CA -0.969 57.165 58.100 0.057 0.000 1.114 86 Y CB 1.238 39.790 38.460 0.154 0.000 1.208 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 0.986 121.564 120.300 0.463 0.000 2.499 87 Y HA 0.569 5.120 4.550 0.002 0.000 0.347 87 Y C -0.171 175.957 175.900 0.381 0.000 0.987 87 Y CA -1.325 57.018 58.100 0.404 0.000 1.044 87 Y CB 1.573 40.225 38.460 0.319 0.000 1.245 87 Y HN 0.737 nan 8.280 nan 0.000 0.461 88 c N 0.988 119.715 118.600 0.211 0.000 2.399 88 c HA 0.822 5.393 4.570 0.002 0.000 0.348 88 c C -0.666 173.357 174.090 -0.113 0.000 1.183 88 c CA -0.757 55.335 56.329 -0.394 0.000 2.023 88 c CB 1.310 43.180 42.510 -1.067 0.000 2.361 88 c HN 0.893 nan 8.230 nan 0.000 0.521 89 Q N 1.212 120.840 119.800 -0.287 0.000 2.305 89 Q HA 0.336 4.677 4.340 0.002 0.000 0.271 89 Q C -1.409 174.320 176.000 -0.452 0.000 1.046 89 Q CA -0.152 55.400 55.803 -0.418 0.000 0.798 89 Q CB 1.950 30.384 28.738 -0.508 0.000 1.286 89 Q HN 0.905 nan 8.270 nan 0.000 0.435 90 Q N 4.057 123.610 119.800 -0.412 0.000 2.241 90 Q HA 0.289 4.630 4.340 0.002 0.000 0.254 90 Q C -1.097 174.685 176.000 -0.364 0.000 0.917 90 Q CA -0.154 55.445 55.803 -0.340 0.000 0.919 90 Q CB 1.227 29.852 28.738 -0.188 0.000 1.237 90 Q HN 0.788 nan 8.270 nan 0.000 0.434 91 L N 3.703 124.685 121.223 -0.402 0.000 3.267 91 L HA 0.189 4.530 4.340 0.002 0.000 0.289 91 L C 0.830 177.463 176.870 -0.394 0.000 1.260 91 L CA -0.008 54.431 54.840 -0.668 0.000 1.034 91 L CB 0.087 41.696 42.059 -0.750 0.000 1.413 91 L HN 0.685 nan 8.230 nan 0.000 0.594 92 H N 0.052 118.906 119.070 -0.360 0.000 2.431 92 H HA 0.272 4.829 4.556 0.002 0.000 0.295 92 H C -0.166 174.854 175.328 -0.513 0.000 1.038 92 H CA 0.790 56.564 56.048 -0.457 0.000 1.360 92 H CB 0.361 29.770 29.762 -0.589 0.000 1.433 92 H HN 0.094 nan 8.280 nan 0.000 0.536 93 F N -0.690 119.164 119.950 -0.160 0.000 2.563 93 F HA 0.325 4.853 4.527 0.002 0.000 0.316 93 F C -0.858 174.874 175.800 -0.114 0.000 1.076 93 F CA -1.167 56.727 58.000 -0.177 0.000 0.921 93 F CB 1.380 40.351 39.000 -0.049 0.000 1.209 93 F HN -0.134 nan 8.300 nan 0.000 0.462 94 Y N 2.657 123.075 120.300 0.198 0.000 2.308 94 Y HA 0.352 4.903 4.550 0.002 0.000 0.329 94 Y C -1.637 174.292 175.900 0.048 0.000 1.111 94 Y CA -1.840 56.285 58.100 0.040 0.000 1.179 94 Y CB 0.579 39.005 38.460 -0.057 0.000 1.201 94 Y HN 0.323 nan 8.280 nan 0.000 0.483 95 P HA 0.096 nan 4.420 nan 0.000 0.277 95 P C -1.033 176.380 177.300 0.188 0.000 1.240 95 P CA -0.393 62.813 63.100 0.178 0.000 0.798 95 P CB 0.755 32.517 31.700 0.105 0.000 0.979 96 H N 0.492 119.607 119.070 0.074 0.000 3.563 96 H HA 0.076 4.633 4.556 0.002 0.000 0.219 96 H C 0.320 175.523 175.328 -0.209 0.000 1.771 96 H CA -0.562 55.432 56.048 -0.089 0.000 1.458 96 H CB -0.586 29.113 29.762 -0.104 0.000 1.796 96 H HN 0.396 nan 8.280 nan 0.000 0.652 97 T N 1.132 115.674 114.554 -0.020 0.000 2.934 97 T HA -0.091 4.260 4.350 0.002 0.000 0.321 97 T C 0.135 174.680 174.700 -0.258 0.000 1.080 97 T CA 0.360 62.424 62.100 -0.059 0.000 1.132 97 T CB 0.485 69.356 68.868 0.005 0.000 1.039 97 T HN 0.183 nan 8.240 nan 0.000 0.543 98 F N 0.220 120.176 119.950 0.010 0.000 2.492 98 F HA 0.590 5.118 4.527 0.002 0.000 0.327 98 F C 1.144 176.977 175.800 0.056 0.000 1.079 98 F CA -0.781 57.223 58.000 0.007 0.000 0.967 98 F CB 1.434 40.399 39.000 -0.058 0.000 1.169 98 F HN 0.782 nan 8.300 nan 0.000 0.472 99 G N 0.256 109.229 108.800 0.288 0.000 2.621 99 G HA2 0.370 4.331 3.960 0.002 0.000 0.271 99 G HA3 0.370 4.331 3.960 0.002 0.000 0.271 99 G C 0.973 176.072 174.900 0.333 0.000 1.236 99 G CA -0.249 44.992 45.100 0.236 0.000 0.958 99 G HN 0.919 nan 8.290 nan 0.000 0.512 100 G N -1.484 107.458 108.800 0.237 0.000 2.679 100 G HA2 0.465 4.426 3.960 0.002 0.000 0.212 100 G HA3 0.465 4.426 3.960 0.002 0.000 0.212 100 G C 0.983 176.011 174.900 0.214 0.000 1.137 100 G CA 0.970 46.204 45.100 0.223 0.000 0.787 100 G HN 1.975 nan 8.290 nan 0.000 0.534 101 G N -1.425 107.455 108.800 0.133 0.000 2.719 101 G HA2 0.326 4.288 3.960 0.002 0.000 0.686 101 G HA3 0.326 4.288 3.960 0.002 0.000 0.686 101 G C -0.278 174.572 174.900 -0.083 0.000 1.201 101 G CA 0.011 44.949 45.100 -0.272 0.000 0.768 101 G HN 1.366 nan 8.290 nan 0.000 0.629 102 T N -0.939 113.580 114.554 -0.059 0.000 2.881 102 T HA 0.676 5.027 4.350 0.002 0.000 0.291 102 T C 0.049 174.805 174.700 0.092 0.000 0.990 102 T CA -0.400 61.734 62.100 0.057 0.000 0.976 102 T CB 1.633 70.571 68.868 0.117 0.000 0.970 102 T HN 1.045 nan 8.240 nan 0.000 0.438 103 R N 3.488 124.035 120.500 0.079 0.000 2.265 103 R HA 0.580 4.921 4.340 0.002 0.000 0.314 103 R C -1.304 175.108 176.300 0.187 0.000 1.053 103 R CA -0.486 55.686 56.100 0.120 0.000 0.931 103 R CB 0.717 31.061 30.300 0.075 0.000 1.024 103 R HN 0.576 nan 8.270 nan 0.000 0.457 104 V N 5.789 125.867 119.914 0.273 0.000 2.378 104 V HA 0.210 4.331 4.120 0.002 0.000 0.288 104 V C -0.539 175.814 176.094 0.433 0.000 1.016 104 V CA -0.588 61.896 62.300 0.305 0.000 0.840 104 V CB 1.437 33.429 31.823 0.283 0.000 0.994 104 V HN 0.951 nan 8.190 nan 0.000 0.431 105 D N 3.777 124.430 120.400 0.422 0.000 2.493 105 D HA 0.423 5.064 4.640 0.002 0.000 0.239 105 D C -0.448 175.996 176.300 0.240 0.000 1.049 105 D CA -0.802 53.427 54.000 0.382 0.000 1.008 105 D CB 1.929 42.956 40.800 0.378 0.000 1.398 105 D HN 0.186 nan 8.370 nan 0.000 0.513 106 V N 0.959 120.736 119.914 -0.229 0.000 2.485 106 V HA 0.096 4.217 4.120 0.002 0.000 0.287 106 V C 1.154 177.174 176.094 -0.124 0.000 1.022 106 V CA -0.155 61.886 62.300 -0.431 0.000 1.067 106 V CB -0.328 31.113 31.823 -0.637 0.000 0.967 106 V HN 0.548 nan 8.190 nan 0.000 0.479 107 R N 5.905 126.392 120.500 -0.022 0.000 2.594 107 R HA 0.560 4.901 4.340 0.002 0.000 0.272 107 R C 0.145 176.266 176.300 -0.298 0.000 1.074 107 R CA -0.287 55.783 56.100 -0.050 0.000 1.105 107 R CB 0.606 30.947 30.300 0.070 0.000 1.008 107 R HN 0.937 nan 8.270 nan 0.000 0.472 108 R N -0.129 120.063 120.500 -0.514 0.000 2.747 108 R HA 0.281 4.622 4.340 0.002 0.000 0.272 108 R C -1.267 174.862 176.300 -0.286 0.000 1.032 108 R CA -0.744 55.101 56.100 -0.426 0.000 0.896 108 R CB 0.368 30.345 30.300 -0.539 0.000 1.253 108 R HN 0.673 nan 8.270 nan 0.000 0.461 109 T N -0.749 113.710 114.554 -0.158 0.000 2.900 109 T HA 0.283 4.634 4.350 0.002 0.000 0.307 109 T C 0.612 175.360 174.700 0.080 0.000 1.065 109 T CA -0.750 61.340 62.100 -0.017 0.000 1.105 109 T CB 0.889 69.754 68.868 -0.006 0.000 0.979 109 T HN 0.344 nan 8.240 nan 0.000 0.544 110 V N 2.051 122.074 119.914 0.182 0.000 2.673 110 V HA 0.442 4.563 4.120 0.002 0.000 0.303 110 V C 0.746 176.974 176.094 0.224 0.000 1.046 110 V CA 0.220 62.689 62.300 0.281 0.000 1.126 110 V CB -0.133 31.822 31.823 0.220 0.000 0.934 110 V HN 1.259 nan 8.190 nan 0.000 0.487 111 A N 4.615 127.609 122.820 0.289 0.000 2.375 111 A HA 0.827 5.148 4.320 0.002 0.000 0.295 111 A C -0.062 177.607 177.584 0.141 0.000 1.066 111 A CA -0.163 51.984 52.037 0.184 0.000 0.722 111 A CB 1.281 20.370 19.000 0.148 0.000 1.206 111 A HN 1.303 nan 8.150 nan 0.000 0.435 112 A N 4.031 126.883 122.820 0.055 0.000 2.386 112 A HA 0.729 5.050 4.320 0.002 0.000 0.248 112 A C -2.218 175.311 177.584 -0.091 0.000 1.082 112 A CA -1.202 50.779 52.037 -0.093 0.000 0.789 112 A CB -0.259 18.728 19.000 -0.023 0.000 1.025 112 A HN 0.608 nan 8.150 nan 0.000 0.490 113 P HA 0.226 nan 4.420 nan 0.000 0.277 113 P C -0.682 176.594 177.300 -0.040 0.000 1.240 113 P CA -0.242 62.842 63.100 -0.027 0.000 0.798 113 P CB 1.061 32.646 31.700 -0.193 0.000 0.979 114 S N 0.793 116.517 115.700 0.041 0.000 2.475 114 S HA 0.342 4.813 4.470 0.002 0.000 0.281 114 S C 0.205 174.705 174.600 -0.166 0.000 1.198 114 S CA -0.573 57.582 58.200 -0.075 0.000 1.063 114 S CB 0.473 63.757 63.200 0.139 0.000 0.972 114 S HN 0.198 nan 8.310 nan 0.000 0.486 115 V N 4.268 123.914 119.914 -0.447 0.000 2.547 115 V HA 0.635 4.756 4.120 0.002 0.000 0.299 115 V C -0.843 174.818 176.094 -0.721 0.000 1.040 115 V CA -0.612 61.470 62.300 -0.363 0.000 0.913 115 V CB 0.819 32.486 31.823 -0.259 0.000 0.992 115 V HN 0.775 nan 8.190 nan 0.000 0.449 116 F N 3.627 123.494 119.950 -0.138 0.000 2.578 116 F HA 0.641 5.169 4.527 0.001 0.000 0.311 116 F C -0.327 175.252 175.800 -0.368 0.000 1.094 116 F CA -0.559 57.265 58.000 -0.293 0.000 0.923 116 F CB 1.941 40.700 39.000 -0.402 0.000 1.230 116 F HN 0.296 nan 8.300 nan 0.000 0.450 117 I N 2.929 123.371 120.570 -0.213 0.000 2.465 117 I HA 0.543 4.714 4.170 0.002 0.000 0.291 117 I C -1.700 174.310 176.117 -0.179 0.000 1.014 117 I CA -0.687 60.592 61.300 -0.036 0.000 1.093 117 I CB 1.203 39.341 38.000 0.229 0.000 1.267 117 I HN 0.433 nan 8.210 nan 0.000 0.431 118 F N 8.371 128.463 119.950 0.236 0.000 2.467 118 F HA 0.555 5.083 4.527 0.001 0.000 0.336 118 F C -2.122 173.662 175.800 -0.027 0.000 1.123 118 F CA -2.267 55.769 58.000 0.061 0.000 0.964 118 F CB 1.306 40.342 39.000 0.059 0.000 1.136 118 F HN 0.261 nan 8.300 nan 0.000 0.447 119 P HA 0.238 nan 4.420 nan 0.000 0.276 119 P C -2.700 174.513 177.300 -0.145 0.000 1.252 119 P CA -1.685 61.173 63.100 -0.404 0.000 0.802 119 P CB 0.364 31.457 31.700 -1.011 0.000 1.035 120 P HA 0.038 nan 4.420 nan 0.000 0.275 120 P C 0.100 177.313 177.300 -0.146 0.000 1.228 120 P CA 0.045 63.019 63.100 -0.210 0.000 0.786 120 P CB 0.357 31.811 31.700 -0.410 0.000 0.927 121 S N 1.058 116.691 115.700 -0.112 0.000 2.576 121 S HA 0.048 4.519 4.470 0.002 0.000 0.276 121 S C 0.885 175.446 174.600 -0.065 0.000 1.339 121 S CA -0.190 57.964 58.200 -0.078 0.000 1.039 121 S CB 0.252 63.410 63.200 -0.071 0.000 0.902 121 S HN 0.315 nan 8.310 nan 0.000 0.516 122 D N 1.051 121.429 120.400 -0.037 0.000 2.178 122 D HA -0.100 4.541 4.640 0.002 0.000 0.201 122 D C 1.727 178.012 176.300 -0.024 0.000 0.980 122 D CA 1.224 55.214 54.000 -0.017 0.000 0.842 122 D CB -0.168 40.629 40.800 -0.005 0.000 0.948 122 D HN 0.851 nan 8.370 nan 0.000 0.472 123 E N 0.263 120.443 120.200 -0.033 0.000 2.072 123 E HA -0.205 4.146 4.350 0.002 0.000 0.191 123 E C 1.944 178.521 176.600 -0.039 0.000 0.985 123 E CA 0.760 57.141 56.400 -0.032 0.000 0.801 123 E CB 0.094 29.773 29.700 -0.034 0.000 0.750 123 E HN 0.305 nan 8.360 nan 0.000 0.452 124 Q N 0.448 120.215 119.800 -0.055 0.000 2.046 124 Q HA -0.157 4.184 4.340 0.002 0.000 0.200 124 Q C 2.459 178.423 176.000 -0.060 0.000 0.975 124 Q CA 1.109 56.874 55.803 -0.064 0.000 0.836 124 Q CB -0.088 28.596 28.738 -0.091 0.000 0.896 124 Q HN 0.314 nan 8.270 nan 0.000 0.428 125 L N 0.697 121.882 121.223 -0.064 0.000 2.051 125 L HA -0.273 4.068 4.340 0.002 0.000 0.214 125 L C 2.427 179.290 176.870 -0.011 0.000 1.076 125 L CA 1.677 56.494 54.840 -0.038 0.000 0.758 125 L CB -0.474 41.580 42.059 -0.008 0.000 0.890 125 L HN 0.233 nan 8.230 nan 0.000 0.433 126 K N -0.194 120.199 120.400 -0.011 0.000 2.280 126 K HA -0.122 4.199 4.320 0.002 0.000 0.202 126 K C 2.023 178.618 176.600 -0.008 0.000 1.047 126 K CA 1.542 57.826 56.287 -0.005 0.000 0.942 126 K CB -0.143 32.353 32.500 -0.006 0.000 0.739 126 K HN 0.420 nan 8.250 nan 0.000 0.457 127 S N -0.939 114.751 115.700 -0.016 0.000 2.593 127 S HA 0.146 4.617 4.470 0.002 0.000 0.217 127 S C 1.350 175.942 174.600 -0.013 0.000 0.966 127 S CA 0.280 58.471 58.200 -0.016 0.000 0.914 127 S CB 0.484 63.671 63.200 -0.023 0.000 0.776 127 S HN 0.420 nan 8.310 nan 0.000 0.523 128 G N -0.019 108.774 108.800 -0.011 0.000 2.175 128 G HA2 -0.199 3.763 3.960 0.002 0.000 0.244 128 G HA3 -0.199 3.763 3.960 0.002 0.000 0.244 128 G C 0.146 175.039 174.900 -0.011 0.000 0.982 128 G CA 0.191 45.289 45.100 -0.003 0.000 0.641 128 G HN 0.649 nan 8.290 nan 0.000 0.527 129 T N 0.188 114.721 114.554 -0.034 0.000 2.932 129 T HA 0.796 5.147 4.350 0.002 0.000 0.289 129 T C -0.211 174.421 174.700 -0.113 0.000 1.039 129 T CA 0.364 62.432 62.100 -0.054 0.000 1.024 129 T CB 2.014 70.852 68.868 -0.050 0.000 1.090 129 T HN 1.485 nan 8.240 nan 0.000 0.496 130 A N 1.571 124.295 122.820 -0.159 0.000 2.357 130 A HA 0.691 5.012 4.320 0.002 0.000 0.295 130 A C -0.375 177.042 177.584 -0.277 0.000 1.121 130 A CA -0.664 51.180 52.037 -0.322 0.000 0.742 130 A CB 1.019 19.680 19.000 -0.565 0.000 1.181 130 A HN 0.623 nan 8.150 nan 0.000 0.454 131 S N 1.208 116.762 115.700 -0.244 0.000 2.433 131 S HA 0.550 5.021 4.470 0.002 0.000 0.310 131 S C -0.258 174.249 174.600 -0.155 0.000 1.097 131 S CA -0.465 57.631 58.200 -0.174 0.000 1.103 131 S CB 1.276 64.414 63.200 -0.103 0.000 0.992 131 S HN 0.616 nan 8.310 nan 0.000 0.469 132 V N 4.311 124.125 119.914 -0.166 0.000 2.370 132 V HA 0.552 4.673 4.120 0.002 0.000 0.283 132 V C 0.071 176.248 176.094 0.138 0.000 1.023 132 V CA -0.822 61.468 62.300 -0.018 0.000 0.857 132 V CB 1.203 32.971 31.823 -0.092 0.000 0.985 132 V HN 0.717 nan 8.190 nan 0.000 0.443 133 V N 2.170 122.326 119.914 0.403 0.000 2.581 133 V HA 0.765 4.886 4.120 0.002 0.000 0.303 133 V C -0.347 176.169 176.094 0.703 0.000 1.041 133 V CA -0.601 62.023 62.300 0.539 0.000 0.907 133 V CB 1.454 33.497 31.823 0.367 0.000 0.994 133 V HN 0.959 nan 8.190 nan 0.000 0.442 134 c N 6.310 125.272 118.600 0.602 0.000 2.408 134 c HA 0.846 5.417 4.570 0.002 0.000 0.321 134 c C -0.614 173.642 174.090 0.277 0.000 1.245 134 c CA -0.487 56.019 56.329 0.295 0.000 1.523 134 c CB 0.619 43.057 42.510 -0.120 0.000 2.178 134 c HN 1.150 nan 8.230 nan 0.000 0.488 135 L N 6.378 127.765 121.223 0.274 0.000 2.341 135 L HA 0.816 5.157 4.340 0.002 0.000 0.278 135 L C -1.445 175.580 176.870 0.258 0.000 1.005 135 L CA -0.184 54.844 54.840 0.312 0.000 0.818 135 L CB 1.494 43.814 42.059 0.436 0.000 1.259 135 L HN 0.575 nan 8.230 nan 0.000 0.418 136 L N 5.597 126.961 121.223 0.234 0.000 2.318 136 L HA 0.507 4.848 4.340 0.002 0.000 0.277 136 L C -0.146 176.964 176.870 0.400 0.000 1.008 136 L CA 0.039 54.999 54.840 0.200 0.000 0.846 136 L CB 1.015 43.075 42.059 0.002 0.000 1.220 136 L HN 0.672 nan 8.230 nan 0.000 0.423 137 N N 3.115 122.039 118.700 0.374 0.000 2.430 137 N HA 0.175 4.916 4.740 0.002 0.000 0.292 137 N C -0.610 175.066 175.510 0.276 0.000 1.051 137 N CA -0.428 52.818 53.050 0.325 0.000 0.917 137 N CB 0.896 39.578 38.487 0.324 0.000 1.164 137 N HN 0.515 nan 8.380 nan 0.000 0.484 138 N N 2.140 120.926 118.700 0.143 0.000 2.650 138 N HA -0.226 4.515 4.740 0.002 0.000 0.272 138 N C -1.106 174.466 175.510 0.103 0.000 1.058 138 N CA 1.011 54.087 53.050 0.043 0.000 0.765 138 N CB -1.486 37.030 38.487 0.049 0.000 0.902 138 N HN 0.447 nan 8.380 nan 0.000 0.551 139 F N -1.430 118.568 119.950 0.080 0.000 2.613 139 F HA 0.867 5.395 4.527 0.002 0.000 0.342 139 F C -0.281 175.678 175.800 0.266 0.000 1.066 139 F CA -1.413 56.606 58.000 0.032 0.000 1.002 139 F CB 1.357 40.222 39.000 -0.225 0.000 1.319 139 F HN 0.060 nan 8.300 nan 0.000 0.495 140 Y N 1.108 121.654 120.300 0.410 0.000 2.465 140 Y HA 0.382 4.933 4.550 0.002 0.000 0.323 140 Y C -2.974 173.223 175.900 0.496 0.000 1.191 140 Y CA -1.926 56.420 58.100 0.410 0.000 1.082 140 Y CB 2.092 40.663 38.460 0.186 0.000 1.334 140 Y HN 0.560 nan 8.280 nan 0.000 0.449 141 P HA 0.127 nan 4.420 nan 0.000 0.274 141 P C 0.153 177.413 177.300 -0.067 0.000 1.260 141 P CA -0.026 62.641 63.100 -0.722 0.000 0.793 141 P CB 1.112 32.504 31.700 -0.514 0.000 1.048 142 R N 0.241 120.588 120.500 -0.255 0.000 2.105 142 R HA -0.104 4.237 4.340 0.002 0.000 0.239 142 R C 0.706 177.058 176.300 0.088 0.000 1.135 142 R CA 1.084 57.046 56.100 -0.231 0.000 0.967 142 R CB -0.223 29.588 30.300 -0.815 0.000 0.861 142 R HN 0.541 nan 8.270 nan 0.000 0.442 143 E N 0.943 121.126 120.200 -0.029 0.000 2.366 143 E HA 0.268 4.619 4.350 0.002 0.000 0.266 143 E C -0.952 175.640 176.600 -0.014 0.000 1.015 143 E CA 0.294 56.675 56.400 -0.032 0.000 0.906 143 E CB 1.219 30.864 29.700 -0.092 0.000 0.979 143 E HN 0.330 nan 8.360 nan 0.000 0.443 144 A N 3.045 125.848 122.820 -0.028 0.000 2.594 144 A HA 0.584 4.905 4.320 0.002 0.000 0.295 144 A C -1.050 176.477 177.584 -0.094 0.000 1.071 144 A CA -0.954 51.019 52.037 -0.107 0.000 0.685 144 A CB 1.752 20.523 19.000 -0.382 0.000 1.285 144 A HN 0.592 nan 8.150 nan 0.000 0.405 145 K N 1.309 121.646 120.400 -0.106 0.000 2.471 145 K HA 0.674 4.995 4.320 0.002 0.000 0.252 145 K C -1.898 174.634 176.600 -0.115 0.000 0.938 145 K CA -0.427 55.810 56.287 -0.084 0.000 0.796 145 K CB 2.014 34.475 32.500 -0.065 0.000 1.161 145 K HN 0.473 nan 8.250 nan 0.000 0.425 146 V N 3.766 123.614 119.914 -0.110 0.000 2.417 146 V HA 0.331 4.452 4.120 0.002 0.000 0.291 146 V C -0.880 175.122 176.094 -0.152 0.000 1.024 146 V CA -0.613 61.579 62.300 -0.179 0.000 0.861 146 V CB 1.449 33.158 31.823 -0.190 0.000 0.985 146 V HN 0.813 nan 8.190 nan 0.000 0.436 147 Q N 3.932 123.611 119.800 -0.203 0.000 2.309 147 Q HA 0.421 4.762 4.340 0.002 0.000 0.270 147 Q C -1.642 174.282 176.000 -0.127 0.000 1.023 147 Q CA -0.276 55.466 55.803 -0.102 0.000 0.758 147 Q CB 1.245 29.946 28.738 -0.062 0.000 1.247 147 Q HN 0.643 nan 8.270 nan 0.000 0.455 148 W N 3.609 124.907 121.300 -0.004 0.000 2.315 148 W HA 0.504 5.165 4.660 0.001 0.000 0.316 148 W C 0.033 176.526 176.519 -0.042 0.000 1.211 148 W CA -0.375 56.967 57.345 -0.004 0.000 1.201 148 W CB 1.151 30.625 29.460 0.025 0.000 1.184 148 W HN 0.333 nan 8.180 nan 0.000 0.544 149 K N 2.253 122.780 120.400 0.211 0.000 2.443 149 K HA 0.593 4.915 4.320 0.002 0.000 0.252 149 K C -1.502 175.061 176.600 -0.062 0.000 0.933 149 K CA -1.028 55.281 56.287 0.037 0.000 0.792 149 K CB 2.525 35.014 32.500 -0.018 0.000 1.185 149 K HN 0.129 nan 8.250 nan 0.000 0.425 150 V N 2.782 122.574 119.914 -0.203 0.000 2.407 150 V HA 0.112 4.233 4.120 0.002 0.000 0.291 150 V C -0.371 175.498 176.094 -0.374 0.000 1.018 150 V CA -0.721 61.300 62.300 -0.464 0.000 0.842 150 V CB 1.388 32.853 31.823 -0.596 0.000 0.996 150 V HN 0.857 nan 8.190 nan 0.000 0.426 151 D N 4.587 124.791 120.400 -0.326 0.000 2.702 151 D HA -0.214 4.427 4.640 0.002 0.000 0.233 151 D C 1.038 177.258 176.300 -0.133 0.000 1.164 151 D CA 1.246 55.139 54.000 -0.180 0.000 0.638 151 D CB -0.719 40.012 40.800 -0.115 0.000 1.041 151 D HN 0.854 nan 8.370 nan 0.000 0.422 152 N N -3.140 115.484 118.700 -0.126 0.000 2.900 152 N HA -0.237 4.504 4.740 0.002 0.000 0.240 152 N C 0.212 175.674 175.510 -0.080 0.000 0.953 152 N CA 1.407 54.405 53.050 -0.086 0.000 0.950 152 N CB -1.215 37.235 38.487 -0.062 0.000 1.102 152 N HN 0.579 nan 8.380 nan 0.000 0.593 153 A N 0.656 123.410 122.820 -0.110 0.000 2.328 153 A HA 0.537 4.858 4.320 0.002 0.000 0.284 153 A C 0.429 177.973 177.584 -0.066 0.000 1.160 153 A CA -0.387 51.596 52.037 -0.090 0.000 0.818 153 A CB 0.604 19.531 19.000 -0.122 0.000 1.087 153 A HN 0.234 nan 8.150 nan 0.000 0.504 154 L N 2.361 123.564 121.223 -0.034 0.000 2.410 154 L HA 0.170 4.511 4.340 0.002 0.000 0.273 154 L C 0.174 177.050 176.870 0.009 0.000 1.144 154 L CA 0.558 55.396 54.840 -0.004 0.000 0.863 154 L CB 0.501 42.559 42.059 -0.002 0.000 1.140 154 L HN 0.663 nan 8.230 nan 0.000 0.463 155 Q N 2.994 122.826 119.800 0.053 0.000 2.230 155 Q HA 0.515 4.857 4.340 0.002 0.000 0.248 155 Q C -0.659 175.382 176.000 0.068 0.000 0.915 155 Q CA -0.219 55.616 55.803 0.055 0.000 0.900 155 Q CB 1.774 30.568 28.738 0.092 0.000 1.229 155 Q HN 0.652 nan 8.270 nan 0.000 0.439 156 S N -0.877 114.848 115.700 0.042 0.000 2.543 156 S HA 0.544 5.015 4.470 0.002 0.000 0.271 156 S C 0.226 174.846 174.600 0.032 0.000 1.148 156 S CA 0.422 58.649 58.200 0.046 0.000 0.914 156 S CB 0.980 64.200 63.200 0.032 0.000 1.096 156 S HN 0.887 nan 8.310 nan 0.000 0.471 157 G N 3.840 112.663 108.800 0.039 0.000 2.184 157 G HA2 -0.271 3.690 3.960 0.002 0.000 0.264 157 G HA3 -0.271 3.690 3.960 0.002 0.000 0.264 157 G C 0.163 175.073 174.900 0.018 0.000 0.975 157 G CA 0.647 45.764 45.100 0.028 0.000 0.642 157 G HN 1.238 nan 8.290 nan 0.000 0.536 158 N N -0.808 117.899 118.700 0.010 0.000 2.291 158 N HA 0.393 5.134 4.740 0.002 0.000 0.244 158 N C 0.258 175.738 175.510 -0.050 0.000 1.216 158 N CA 0.239 53.276 53.050 -0.020 0.000 0.879 158 N CB 0.841 39.306 38.487 -0.036 0.000 1.167 158 N HN 0.641 nan 8.380 nan 0.000 0.515 159 S N -0.278 115.425 115.700 0.005 0.000 2.595 159 S HA 0.478 4.949 4.470 0.002 0.000 0.281 159 S C -1.208 173.444 174.600 0.087 0.000 1.117 159 S CA -0.650 57.569 58.200 0.033 0.000 0.873 159 S CB 2.703 65.987 63.200 0.141 0.000 1.108 159 S HN 0.191 nan 8.310 nan 0.000 0.477 160 Q N 0.332 120.198 119.800 0.111 0.000 2.379 160 Q HA 0.506 4.847 4.340 0.002 0.000 0.278 160 Q C -1.543 174.541 176.000 0.140 0.000 1.068 160 Q CA -0.655 55.211 55.803 0.105 0.000 0.816 160 Q CB 2.735 31.514 28.738 0.068 0.000 1.387 160 Q HN 0.900 nan 8.270 nan 0.000 0.413 161 E N -0.130 120.145 120.200 0.125 0.000 2.393 161 E HA 0.763 5.115 4.350 0.002 0.000 0.273 161 E C -1.302 175.362 176.600 0.108 0.000 0.918 161 E CA -0.844 55.636 56.400 0.135 0.000 0.773 161 E CB 2.112 31.897 29.700 0.141 0.000 1.275 161 E HN 0.503 nan 8.360 nan 0.000 0.451 162 S N 0.411 116.180 115.700 0.115 0.000 2.564 162 S HA 0.678 5.149 4.470 0.002 0.000 0.274 162 S C -0.976 173.698 174.600 0.124 0.000 1.124 162 S CA -0.765 57.496 58.200 0.101 0.000 0.869 162 S CB 1.663 64.913 63.200 0.084 0.000 1.105 162 S HN 0.408 nan 8.310 nan 0.000 0.472 163 V N 2.261 122.245 119.914 0.117 0.000 2.604 163 V HA 0.633 4.754 4.120 0.002 0.000 0.305 163 V C 0.706 176.880 176.094 0.133 0.000 1.043 163 V CA -0.566 61.819 62.300 0.143 0.000 0.888 163 V CB 1.804 33.700 31.823 0.121 0.000 0.995 163 V HN 1.173 nan 8.190 nan 0.000 0.429 164 T N 1.133 115.773 114.554 0.143 0.000 2.766 164 T HA 0.369 4.720 4.350 0.002 0.000 0.295 164 T C 0.041 174.848 174.700 0.178 0.000 1.024 164 T CA -0.577 61.594 62.100 0.119 0.000 1.018 164 T CB 0.794 69.706 68.868 0.073 0.000 1.002 164 T HN 0.674 nan 8.240 nan 0.000 0.532 165 E N 0.404 120.677 120.200 0.122 0.000 2.374 165 E HA 0.085 4.436 4.350 0.002 0.000 0.260 165 E C 0.195 176.815 176.600 0.035 0.000 1.101 165 E CA -0.490 55.998 56.400 0.146 0.000 0.907 165 E CB 0.582 30.331 29.700 0.082 0.000 1.014 165 E HN 0.634 nan 8.360 nan 0.000 0.427 166 Q N 1.990 121.763 119.800 -0.044 0.000 2.283 166 Q HA -0.136 4.206 4.340 0.002 0.000 0.301 166 Q C -0.340 175.473 176.000 -0.312 0.000 1.063 166 Q CA 0.330 55.808 55.803 -0.543 0.000 0.952 166 Q CB 0.465 28.951 28.738 -0.421 0.000 1.166 166 Q HN 0.395 nan 8.270 nan 0.000 0.381 167 D N 1.874 122.068 120.400 -0.343 0.000 2.390 167 D HA -0.044 4.597 4.640 0.002 0.000 0.249 167 D C 0.680 176.872 176.300 -0.180 0.000 1.144 167 D CA 0.373 54.252 54.000 -0.202 0.000 0.880 167 D CB 0.993 41.685 40.800 -0.180 0.000 1.182 167 D HN 0.736 nan 8.370 nan 0.000 0.451 168 S N 3.387 119.012 115.700 -0.125 0.000 2.474 168 S HA -0.155 4.316 4.470 0.002 0.000 0.235 168 S C 1.523 176.057 174.600 -0.110 0.000 0.997 168 S CA 0.747 58.880 58.200 -0.112 0.000 0.949 168 S CB 0.211 63.369 63.200 -0.070 0.000 0.766 168 S HN 0.588 nan 8.310 nan 0.000 0.517 169 K N 0.622 120.959 120.400 -0.105 0.000 2.240 169 K HA 0.137 4.458 4.320 0.002 0.000 0.202 169 K C 1.119 177.652 176.600 -0.111 0.000 1.053 169 K CA 0.846 57.077 56.287 -0.092 0.000 0.973 169 K CB 0.055 32.514 32.500 -0.068 0.000 0.924 169 K HN 0.185 nan 8.250 nan 0.000 0.477 170 D N 0.185 120.510 120.400 -0.124 0.000 2.137 170 D HA 0.013 4.654 4.640 0.002 0.000 0.202 170 D C 0.168 176.353 176.300 -0.191 0.000 0.970 170 D CA 1.189 55.108 54.000 -0.135 0.000 0.837 170 D CB 0.297 41.020 40.800 -0.128 0.000 0.981 170 D HN 0.102 nan 8.370 nan 0.000 0.475 171 S N -1.506 114.050 115.700 -0.240 0.000 3.228 171 S HA -0.173 4.299 4.470 0.002 0.000 0.282 171 S C 0.505 174.909 174.600 -0.328 0.000 1.286 171 S CA 0.914 58.923 58.200 -0.318 0.000 1.066 171 S CB -2.204 60.780 63.200 -0.359 0.000 1.277 171 S HN 0.573 nan 8.310 nan 0.000 0.661 172 T N -1.179 113.199 114.554 -0.294 0.000 2.923 172 T HA 0.779 5.130 4.350 0.002 0.000 0.281 172 T C -0.331 174.048 174.700 -0.534 0.000 0.995 172 T CA -0.581 61.373 62.100 -0.243 0.000 0.985 172 T CB 1.187 69.978 68.868 -0.129 0.000 1.114 172 T HN 0.179 nan 8.240 nan 0.000 0.548 173 Y N -0.839 119.216 120.300 -0.408 0.000 2.598 173 Y HA 0.669 5.220 4.550 0.002 0.000 0.340 173 Y C 0.437 175.900 175.900 -0.728 0.000 1.038 173 Y CA -0.915 56.863 58.100 -0.537 0.000 1.100 173 Y CB 2.619 40.694 38.460 -0.642 0.000 1.281 173 Y HN 0.756 nan 8.280 nan 0.000 0.488 174 S N 1.550 117.160 115.700 -0.150 0.000 2.570 174 S HA 0.704 5.175 4.470 0.002 0.000 0.286 174 S C -1.779 172.995 174.600 0.290 0.000 1.099 174 S CA -0.772 57.487 58.200 0.098 0.000 0.913 174 S CB 1.833 65.096 63.200 0.106 0.000 1.085 174 S HN 0.560 nan 8.310 nan 0.000 0.480 175 L N 1.707 123.203 121.223 0.455 0.000 2.436 175 L HA 0.755 5.096 4.340 0.002 0.000 0.268 175 L C -0.874 176.145 176.870 0.249 0.000 0.974 175 L CA -0.150 54.897 54.840 0.345 0.000 0.826 175 L CB 2.027 44.325 42.059 0.398 0.000 1.291 175 L HN 0.653 nan 8.230 nan 0.000 0.406 176 S N 2.574 118.396 115.700 0.204 0.000 2.449 176 S HA 0.624 5.095 4.470 0.002 0.000 0.310 176 S C -0.901 173.824 174.600 0.207 0.000 1.096 176 S CA -0.382 57.940 58.200 0.203 0.000 1.095 176 S CB 1.373 64.674 63.200 0.168 0.000 1.007 176 S HN 0.671 nan 8.310 nan 0.000 0.474 177 S N 3.635 119.492 115.700 0.261 0.000 2.519 177 S HA 0.620 5.091 4.470 0.002 0.000 0.309 177 S C -0.785 174.102 174.600 0.477 0.000 1.100 177 S CA -0.443 57.960 58.200 0.338 0.000 1.059 177 S CB 1.137 64.545 63.200 0.347 0.000 1.008 177 S HN 0.686 nan 8.310 nan 0.000 0.478 178 T N 5.437 120.182 114.554 0.319 0.000 2.758 178 T HA 0.419 4.770 4.350 0.002 0.000 0.285 178 T C -0.579 174.104 174.700 -0.029 0.000 0.981 178 T CA -0.365 61.841 62.100 0.177 0.000 0.965 178 T CB 0.803 69.720 68.868 0.082 0.000 0.927 178 T HN 0.588 nan 8.240 nan 0.000 0.448 179 L N 4.377 125.353 121.223 -0.413 0.000 2.275 179 L HA 0.574 4.916 4.340 0.002 0.000 0.288 179 L C -0.228 176.426 176.870 -0.360 0.000 1.046 179 L CA 0.281 54.688 54.840 -0.721 0.000 0.805 179 L CB 0.949 42.035 42.059 -1.621 0.000 1.193 179 L HN 0.551 nan 8.230 nan 0.000 0.426 180 T N 6.609 121.033 114.554 -0.217 0.000 2.792 180 T HA 0.707 5.058 4.350 0.002 0.000 0.280 180 T C -0.496 174.156 174.700 -0.081 0.000 0.990 180 T CA -0.372 61.648 62.100 -0.132 0.000 0.960 180 T CB 0.955 69.774 68.868 -0.081 0.000 0.939 180 T HN 0.487 nan 8.240 nan 0.000 0.439 181 L N 1.722 122.911 121.223 -0.056 0.000 2.415 181 L HA 0.598 4.939 4.340 0.002 0.000 0.256 181 L C 0.515 177.398 176.870 0.022 0.000 1.010 181 L CA -1.288 53.563 54.840 0.019 0.000 0.826 181 L CB 2.315 44.446 42.059 0.120 0.000 1.405 181 L HN 0.716 nan 8.230 nan 0.000 0.410 182 S N -0.339 115.392 115.700 0.052 0.000 2.584 182 S HA 0.080 4.551 4.470 0.002 0.000 0.270 182 S C 0.850 175.501 174.600 0.086 0.000 1.346 182 S CA -0.308 57.920 58.200 0.047 0.000 1.018 182 S CB 1.201 64.431 63.200 0.050 0.000 0.899 182 S HN 0.796 nan 8.310 nan 0.000 0.542 183 K N 1.261 121.699 120.400 0.064 0.000 2.063 183 K HA -0.172 4.149 4.320 0.002 0.000 0.208 183 K C 2.223 178.912 176.600 0.148 0.000 1.048 183 K CA 1.415 57.767 56.287 0.108 0.000 0.928 183 K CB -0.938 31.601 32.500 0.065 0.000 0.713 183 K HN 0.776 nan 8.250 nan 0.000 0.442 184 A N 1.805 124.679 122.820 0.091 0.000 1.859 184 A HA -0.237 4.084 4.320 0.002 0.000 0.217 184 A C 1.813 179.444 177.584 0.078 0.000 1.198 184 A CA 2.211 54.289 52.037 0.068 0.000 0.629 184 A CB -0.859 18.166 19.000 0.042 0.000 0.830 184 A HN 0.442 nan 8.150 nan 0.000 0.446 185 D N -1.895 118.575 120.400 0.117 0.000 2.123 185 D HA -0.159 4.482 4.640 0.002 0.000 0.196 185 D C 1.684 178.138 176.300 0.257 0.000 0.992 185 D CA 1.534 55.632 54.000 0.163 0.000 0.833 185 D CB -0.486 40.442 40.800 0.214 0.000 0.954 185 D HN 0.557 nan 8.370 nan 0.000 0.455 186 Y N 2.209 122.603 120.300 0.157 0.000 2.114 186 Y HA -0.227 4.324 4.550 0.002 0.000 0.282 186 Y C 1.932 177.944 175.900 0.186 0.000 1.165 186 Y CA 1.608 59.834 58.100 0.209 0.000 1.148 186 Y CB -0.131 38.359 38.460 0.050 0.000 0.972 186 Y HN -0.055 nan 8.280 nan 0.000 0.504 187 E N 0.289 120.502 120.200 0.020 0.000 2.338 187 E HA -0.160 4.191 4.350 0.002 0.000 0.197 187 E C 1.517 178.017 176.600 -0.166 0.000 1.007 187 E CA 1.038 57.373 56.400 -0.108 0.000 0.849 187 E CB -0.239 29.451 29.700 -0.015 0.000 0.774 187 E HN 0.583 nan 8.360 nan 0.000 0.506 188 K N 0.337 120.581 120.400 -0.260 0.000 2.505 188 K HA 0.065 4.386 4.320 0.002 0.000 0.192 188 K C -0.036 176.108 176.600 -0.760 0.000 1.025 188 K CA 0.244 56.239 56.287 -0.488 0.000 1.086 188 K CB 0.154 32.317 32.500 -0.562 0.000 0.840 188 K HN 0.220 nan 8.250 nan 0.000 0.514 189 H N -1.259 117.792 119.070 -0.032 0.000 2.977 189 H HA 0.156 4.713 4.556 0.002 0.000 0.350 189 H C 0.446 175.747 175.328 -0.044 0.000 1.238 189 H CA -0.969 55.033 56.048 -0.075 0.000 1.124 189 H CB 1.572 31.228 29.762 -0.176 0.000 1.866 189 H HN -0.153 nan 8.280 nan 0.000 0.550 190 K N -0.269 120.154 120.400 0.040 0.000 2.362 190 K HA 0.281 4.602 4.320 0.002 0.000 0.203 190 K C -0.458 176.151 176.600 0.016 0.000 1.198 190 K CA 0.146 56.462 56.287 0.049 0.000 0.908 190 K CB 0.577 33.090 32.500 0.021 0.000 1.236 190 K HN 0.142 nan 8.250 nan 0.000 0.487 191 V N 3.347 123.178 119.914 -0.137 0.000 2.353 191 V HA 0.222 4.343 4.120 0.002 0.000 0.264 191 V C -1.208 174.645 176.094 -0.402 0.000 1.049 191 V CA -0.481 61.707 62.300 -0.186 0.000 0.896 191 V CB -0.388 31.360 31.823 -0.125 0.000 1.025 191 V HN 0.128 nan 8.190 nan 0.000 0.475 192 Y N 3.421 123.471 120.300 -0.416 0.000 2.353 192 Y HA 0.520 5.071 4.550 0.001 0.000 0.340 192 Y C 0.635 176.397 175.900 -0.230 0.000 0.972 192 Y CA -0.547 57.333 58.100 -0.368 0.000 1.157 192 Y CB 1.188 39.229 38.460 -0.699 0.000 1.157 192 Y HN 0.641 nan 8.280 nan 0.000 0.495 193 E N 2.070 122.315 120.200 0.075 0.000 2.266 193 E HA 0.473 4.825 4.350 0.002 0.000 0.268 193 E C -1.432 175.185 176.600 0.028 0.000 0.879 193 E CA -0.997 55.432 56.400 0.048 0.000 0.762 193 E CB 2.371 32.051 29.700 -0.033 0.000 1.199 193 E HN 0.525 nan 8.360 nan 0.000 0.422 194 c N 2.976 121.462 118.600 -0.190 0.000 2.291 194 c HA 0.303 4.874 4.570 0.002 0.000 0.322 194 c C -0.162 173.727 174.090 -0.334 0.000 1.205 194 c CA -0.351 55.643 56.329 -0.558 0.000 1.495 194 c CB -0.382 41.693 42.510 -0.725 0.000 2.127 194 c HN 0.804 nan 8.230 nan 0.000 0.452 195 E N 4.208 124.232 120.200 -0.293 0.000 2.174 195 E HA 0.572 4.923 4.350 0.002 0.000 0.282 195 E C -1.193 175.284 176.600 -0.205 0.000 0.992 195 E CA -0.262 56.021 56.400 -0.195 0.000 0.803 195 E CB 1.391 31.011 29.700 -0.133 0.000 1.090 195 E HN 0.644 nan 8.360 nan 0.000 0.396 196 V N 4.004 123.814 119.914 -0.173 0.000 2.487 196 V HA 0.312 4.433 4.120 0.002 0.000 0.298 196 V C -0.256 175.767 176.094 -0.118 0.000 1.028 196 V CA -0.668 61.531 62.300 -0.168 0.000 0.860 196 V CB 2.022 33.728 31.823 -0.196 0.000 0.991 196 V HN 0.710 nan 8.190 nan 0.000 0.427 197 T N 4.736 119.230 114.554 -0.101 0.000 2.823 197 T HA 0.624 4.975 4.350 0.002 0.000 0.279 197 T C -0.869 173.816 174.700 -0.024 0.000 0.998 197 T CA -0.339 61.725 62.100 -0.061 0.000 0.994 197 T CB 0.797 69.627 68.868 -0.064 0.000 0.960 197 T HN 0.789 nan 8.240 nan 0.000 0.448 198 H N 1.386 120.384 119.070 -0.119 0.000 3.068 198 H HA 0.191 4.748 4.556 0.002 0.000 0.342 198 H C 0.431 175.725 175.328 -0.057 0.000 1.284 198 H CA -0.444 55.535 56.048 -0.115 0.000 1.181 198 H CB 1.946 31.607 29.762 -0.168 0.000 1.898 198 H HN 0.680 nan 8.280 nan 0.000 0.540 199 Q N 2.157 121.630 119.800 -0.545 0.000 2.135 199 Q HA -0.070 4.271 4.340 0.002 0.000 0.204 199 Q C 1.367 177.409 176.000 0.069 0.000 0.981 199 Q CA 1.973 57.646 55.803 -0.216 0.000 0.856 199 Q CB -0.248 28.318 28.738 -0.287 0.000 0.902 199 Q HN 0.790 nan 8.270 nan 0.000 0.425 200 G N 0.019 109.066 108.800 0.412 0.000 2.848 200 G HA2 0.110 4.071 3.960 0.002 0.000 0.208 200 G HA3 0.110 4.071 3.960 0.002 0.000 0.208 200 G C 0.156 175.150 174.900 0.156 0.000 1.152 200 G CA -0.159 45.112 45.100 0.285 0.000 0.789 200 G HN 0.166 nan 8.290 nan 0.000 0.531 201 L N 0.862 122.166 121.223 0.135 0.000 2.305 201 L HA 0.250 4.591 4.340 0.002 0.000 0.284 201 L C 1.830 178.716 176.870 0.026 0.000 1.013 201 L CA -0.519 54.352 54.840 0.051 0.000 0.819 201 L CB 1.879 43.951 42.059 0.023 0.000 1.227 201 L HN 0.171 nan 8.230 nan 0.000 0.417 202 S N 2.597 118.305 115.700 0.014 0.000 2.372 202 S HA -0.135 4.336 4.470 0.002 0.000 0.227 202 S C 0.789 175.386 174.600 -0.005 0.000 1.044 202 S CA 1.640 59.843 58.200 0.004 0.000 1.050 202 S CB 0.080 63.280 63.200 -0.000 0.000 0.901 202 S HN 0.816 nan 8.310 nan 0.000 0.447 203 S N -0.420 115.272 115.700 -0.013 0.000 2.638 203 S HA 0.724 5.196 4.470 0.002 0.000 0.274 203 S C -3.360 171.222 174.600 -0.030 0.000 1.157 203 S CA -1.641 56.546 58.200 -0.021 0.000 0.826 203 S CB 0.988 64.175 63.200 -0.022 0.000 1.139 203 S HN 0.165 nan 8.310 nan 0.000 0.474 204 P HA 0.238 nan 4.420 nan 0.000 0.265 204 P C -0.851 176.410 177.300 -0.064 0.000 1.193 204 P CA -0.260 62.808 63.100 -0.054 0.000 0.765 204 P CB 0.459 32.125 31.700 -0.057 0.000 0.823 205 V N 3.809 123.674 119.914 -0.082 0.000 2.547 205 V HA 0.500 4.622 4.120 0.002 0.000 0.299 205 V C -0.490 175.539 176.094 -0.109 0.000 1.040 205 V CA 0.001 62.246 62.300 -0.092 0.000 0.913 205 V CB 1.783 33.542 31.823 -0.106 0.000 0.992 205 V HN 0.500 nan 8.190 nan 0.000 0.449 206 T N 6.896 121.392 114.554 -0.097 0.000 2.824 206 T HA 0.582 4.933 4.350 0.002 0.000 0.282 206 T C -0.980 173.666 174.700 -0.091 0.000 0.993 206 T CA -0.716 61.324 62.100 -0.100 0.000 0.967 206 T CB 1.235 70.056 68.868 -0.078 0.000 0.960 206 T HN 0.626 nan 8.240 nan 0.000 0.441 207 K N 2.492 122.833 120.400 -0.098 0.000 2.292 207 K HA 0.791 5.112 4.320 0.002 0.000 0.257 207 K C -0.348 176.256 176.600 0.007 0.000 0.940 207 K CA -0.762 55.489 56.287 -0.060 0.000 0.811 207 K CB 1.848 34.290 32.500 -0.096 0.000 1.120 207 K HN 0.813 nan 8.250 nan 0.000 0.428 208 S N 0.906 116.647 115.700 0.068 0.000 2.656 208 S HA 0.843 5.314 4.470 0.002 0.000 0.273 208 S C -0.979 173.770 174.600 0.248 0.000 1.168 208 S CA -0.984 57.286 58.200 0.116 0.000 0.817 208 S CB 1.187 64.392 63.200 0.009 0.000 1.146 208 S HN 0.504 nan 8.310 nan 0.000 0.475 209 F N -1.007 119.031 119.950 0.146 0.000 2.668 209 F HA 0.810 5.338 4.527 0.001 0.000 0.309 209 F C -1.532 174.374 175.800 0.177 0.000 1.117 209 F CA -1.087 56.997 58.000 0.141 0.000 0.951 209 F CB 0.847 39.935 39.000 0.146 0.000 1.323 209 F HN 0.525 nan 8.300 nan 0.000 0.451 210 N N 1.439 120.336 118.700 0.329 0.000 2.419 210 N HA 0.337 5.078 4.740 0.002 0.000 0.277 210 N C -0.973 174.758 175.510 0.369 0.000 1.006 210 N CA -0.870 52.312 53.050 0.219 0.000 0.923 210 N CB 1.502 40.071 38.487 0.137 0.000 1.140 210 N HN 0.713 nan 8.380 nan 0.000 0.488 211 R N 1.597 122.294 120.500 0.328 0.000 2.623 211 R HA 0.177 4.518 4.340 0.002 0.000 0.271 211 R C 0.888 177.284 176.300 0.159 0.000 1.043 211 R CA 1.115 57.388 56.100 0.288 0.000 1.083 211 R CB -0.045 30.259 30.300 0.007 0.000 0.974 211 R HN 0.811 nan 8.270 nan 0.000 0.436 212 G N 2.460 111.349 108.800 0.147 0.000 2.228 212 G HA2 -0.384 3.577 3.960 0.002 0.000 0.270 212 G HA3 -0.384 3.577 3.960 0.002 0.000 0.270 212 G C 0.121 175.073 174.900 0.087 0.000 0.976 212 G CA 0.737 45.892 45.100 0.092 0.000 0.636 212 G HN 0.738 nan 8.290 nan 0.000 0.542 213 E N 0.242 120.510 120.200 0.113 0.000 2.415 213 E HA 0.423 4.774 4.350 0.002 0.000 0.263 213 E C 0.491 177.136 176.600 0.075 0.000 0.995 213 E CA 0.154 56.608 56.400 0.091 0.000 0.915 213 E CB 0.123 29.890 29.700 0.112 0.000 0.951 213 E HN 0.395 nan 8.360 nan 0.000 0.449 214 C N 0.000 119.332 119.300 0.053 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.043 59.018 0.042 0.000 1.963 214 C CB 0.000 27.761 27.740 0.035 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568