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 1u8l_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 0.853 122.035 121.223 -0.068 0.000 2.525 2 L HA 0.251 4.592 4.340 0.002 0.000 0.278 2 L C -0.202 176.674 176.870 0.011 0.000 1.218 2 L CA 0.290 55.103 54.840 -0.043 0.000 0.878 2 L CB 0.356 42.402 42.059 -0.023 0.000 1.127 2 L HN 0.599 nan 8.230 nan 0.000 0.492 3 Q N 6.514 126.328 119.800 0.024 0.000 2.312 3 Q HA 0.465 4.806 4.340 0.002 0.000 0.263 3 Q C -1.131 174.901 176.000 0.053 0.000 0.995 3 Q CA -0.587 55.240 55.803 0.040 0.000 0.853 3 Q CB 2.623 31.383 28.738 0.037 0.000 1.300 3 Q HN 0.658 nan 8.270 nan 0.000 0.448 4 L N 2.197 123.453 121.223 0.056 0.000 2.342 4 L HA 0.399 4.740 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 1.925 43.994 42.059 0.017 0.000 1.224 4 L HN 0.510 nan 8.230 nan 0.000 0.416 5 T N 2.614 117.220 114.554 0.087 0.000 2.756 5 T HA 0.360 4.711 4.350 0.002 0.000 0.290 5 T C -0.203 174.569 174.700 0.119 0.000 0.985 5 T CA -0.482 61.675 62.100 0.096 0.000 0.955 5 T CB 1.458 70.376 68.868 0.084 0.000 0.930 5 T HN 0.463 nan 8.240 nan 0.000 0.451 6 Q N 1.627 121.507 119.800 0.132 0.000 2.230 6 Q HA 0.646 4.987 4.340 0.002 0.000 0.248 6 Q C -0.525 175.559 176.000 0.140 0.000 0.915 6 Q CA -0.558 55.347 55.803 0.170 0.000 0.900 6 Q CB 1.275 30.130 28.738 0.195 0.000 1.229 6 Q HN 0.567 nan 8.270 nan 0.000 0.439 7 S N 2.284 118.074 115.700 0.149 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 57.226 58.200 0.102 0.000 0.931 7 S CB 1.917 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 0.560 177.898 177.300 0.063 0.000 1.272 8 P CA -0.588 62.545 63.100 0.055 0.000 0.819 8 P CB 0.899 32.623 31.700 0.040 0.000 1.122 9 S N -0.941 114.789 115.700 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 0.598 58.827 58.200 0.049 0.000 0.965 9 S CB -0.463 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 0.052 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 3.062 124.336 121.223 0.085 0.000 2.526 11 L HA 0.679 5.020 4.340 0.002 0.000 0.263 11 L C -0.923 176.039 176.870 0.154 0.000 0.943 11 L CA -0.287 54.609 54.840 0.094 0.000 0.859 11 L CB 2.104 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 3.281 119.083 115.700 0.171 0.000 2.549 12 S HA 1.008 5.479 4.470 0.002 0.000 0.297 12 S C -0.358 174.372 174.600 0.217 0.000 1.115 12 S CA -0.072 58.282 58.200 0.258 0.000 1.059 12 S CB 2.062 65.475 63.200 0.355 0.000 1.046 12 S HN 1.078 nan 8.310 nan 0.000 0.506 13 A N 1.469 124.456 122.820 0.278 0.000 2.564 13 A HA 0.844 5.165 4.320 0.002 0.000 0.291 13 A C -0.760 177.018 177.584 0.323 0.000 1.102 13 A CA -0.896 51.280 52.037 0.232 0.000 0.660 13 A CB 0.951 20.044 19.000 0.156 0.000 1.283 13 A HN 0.880 nan 8.150 nan 0.000 0.430 14 S N -0.802 115.033 115.700 0.225 0.000 2.599 14 S HA 0.628 5.099 4.470 0.002 0.000 0.294 14 S C -0.308 174.418 174.600 0.211 0.000 1.094 14 S CA -0.646 57.709 58.200 0.258 0.000 0.931 14 S CB 1.648 64.916 63.200 0.114 0.000 1.093 14 S HN 0.981 nan 8.310 nan 0.000 0.488 15 V N 2.035 122.097 119.914 0.246 0.000 2.644 15 V HA 0.336 4.457 4.120 0.002 0.000 0.305 15 V C 1.525 177.636 176.094 0.029 0.000 1.053 15 V CA 1.843 64.210 62.300 0.110 0.000 1.186 15 V CB -0.119 31.785 31.823 0.135 0.000 0.895 15 V HN 1.361 nan 8.190 nan 0.000 0.490 16 G N 3.559 112.341 108.800 -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 0.090 45.166 45.100 -0.041 0.000 0.623 16 G HN 0.686 nan 8.290 nan 0.000 0.514 17 D N -0.028 120.344 120.400 -0.048 0.000 2.371 17 D HA 0.494 5.135 4.640 0.002 0.000 0.242 17 D C 0.802 177.044 176.300 -0.098 0.000 1.218 17 D CA -0.075 53.892 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 0.471 nan 8.370 nan 0.000 0.464 18 R N 0.889 121.335 120.500 -0.090 0.000 2.295 18 R HA 0.537 4.878 4.340 0.002 0.000 0.324 18 R C -0.633 175.599 176.300 -0.114 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 -0.952 175.059 176.117 -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 2.109 116.573 114.554 -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 70.285 68.868 -0.118 0.000 1.055 20 T HN 0.593 nan 8.240 nan 0.000 0.451 21 I N 2.805 123.249 120.570 -0.210 0.000 2.493 21 I HA 0.604 4.775 4.170 0.002 0.000 0.298 21 I C 0.472 176.583 176.117 -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 -0.189 0.000 1.310 21 I HN 0.932 nan 8.210 nan 0.000 0.445 22 T N 3.719 118.370 114.554 0.163 0.000 2.908 22 T HA 0.572 4.924 4.350 0.002 0.000 0.290 22 T C -1.167 173.782 174.700 0.416 0.000 1.034 22 T CA -0.584 61.689 62.100 0.288 0.000 1.010 22 T CB 1.782 70.748 68.868 0.164 0.000 1.068 22 T HN 0.758 nan 8.240 nan 0.000 0.481 23 c N 4.893 123.771 118.600 0.463 0.000 2.481 23 c HA 0.814 5.385 4.570 0.002 0.000 0.324 23 c C -0.610 173.660 174.090 0.301 0.000 1.170 23 c CA -0.700 55.816 56.329 0.311 0.000 1.361 23 c CB 0.814 43.392 42.510 0.114 0.000 1.977 23 c HN 1.126 nan 8.230 nan 0.000 0.459 24 R N 4.598 125.222 120.500 0.207 0.000 2.494 24 R HA 0.773 5.114 4.340 0.002 0.000 0.305 24 R C -0.754 175.641 176.300 0.157 0.000 0.959 24 R CA -0.037 56.178 56.100 0.191 0.000 0.864 24 R CB 1.792 32.169 30.300 0.128 0.000 1.159 24 R HN 0.945 nan 8.270 nan 0.000 0.446 25 A N 2.105 125.035 122.820 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 1.213 20.323 19.000 0.184 0.000 1.170 25 A HN 0.917 nan 8.150 nan 0.000 0.490 26 S N 1.045 116.797 115.700 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 0.990 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 0.102 0.000 2.456 27 Q HA 0.614 4.955 4.340 0.002 0.000 0.283 27 Q C -0.376 175.766 176.000 0.235 0.000 1.084 27 Q CA -0.712 55.175 55.803 0.140 0.000 0.801 27 Q CB 1.765 30.561 28.738 0.097 0.000 1.434 27 Q HN 0.324 nan 8.270 nan 0.000 0.419 28 G N -0.038 108.894 108.800 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 0.470 120.420 119.914 0.060 0.000 3.085 29 V HA 0.320 4.441 4.120 0.002 0.000 0.345 29 V C 1.217 177.090 176.094 -0.369 0.000 1.397 29 V CA 0.641 62.847 62.300 -0.157 0.000 1.165 29 V CB -1.536 30.282 31.823 -0.008 0.000 1.153 29 V HN 1.519 nan 8.190 nan 0.000 0.495 30 T N -0.516 113.857 114.554 -0.303 0.000 14.090 30 T HA -0.385 3.966 4.350 0.002 0.000 0.418 30 T C 1.111 175.802 174.700 -0.014 0.000 1.441 30 T CA 2.277 64.241 62.100 -0.226 0.000 2.331 30 T CB -2.274 66.354 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 0.940 175.525 174.600 -0.025 0.000 0.963 31 S CA 0.318 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 1.808 124.558 122.820 -0.117 0.000 3.037 32 A HA 0.666 4.987 4.320 0.002 0.000 0.272 32 A C -0.351 177.059 177.584 -0.291 0.000 1.723 32 A CA -0.369 51.568 52.037 -0.167 0.000 1.413 32 A CB -0.726 18.187 19.000 -0.146 0.000 1.112 32 A HN 0.705 nan 8.150 nan 0.000 0.606 33 L N 1.227 122.253 121.223 -0.330 0.000 2.455 33 L HA 0.802 5.143 4.340 0.002 0.000 0.264 33 L C -0.444 176.181 176.870 -0.408 0.000 0.968 33 L CA -0.218 54.304 54.840 -0.531 0.000 0.827 33 L CB 2.059 43.473 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 0.809 5.130 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 19.751 19.000 -0.329 0.000 1.277 34 A HN 0.703 nan 8.150 nan 0.000 0.425 35 W N 0.134 121.231 121.300 -0.339 0.000 2.606 35 W HA 0.693 5.354 4.660 0.002 0.000 0.332 35 W C -1.073 175.206 176.519 -0.400 0.000 1.052 35 W CA 0.106 57.338 57.345 -0.188 0.000 1.223 35 W CB 1.523 30.965 29.460 -0.030 0.000 1.383 35 W HN 0.620 nan 8.180 nan 0.000 0.524 36 Y N 0.843 121.392 120.300 0.415 0.000 2.545 36 Y HA 0.557 5.108 4.550 0.002 0.000 0.348 36 Y C -0.175 175.822 175.900 0.161 0.000 1.002 36 Y CA -1.704 56.539 58.100 0.239 0.000 1.039 36 Y CB 2.068 40.662 38.460 0.223 0.000 1.271 36 Y HN 0.285 nan 8.280 nan 0.000 0.467 37 R N 2.078 122.648 120.500 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 55.273 56.100 -0.289 0.000 0.864 37 R CB 1.634 31.748 30.300 -0.311 0.000 1.159 37 R HN 0.884 nan 8.270 nan 0.000 0.446 38 Q N 4.181 123.889 119.800 -0.152 0.000 2.310 38 Q HA 0.308 4.650 4.340 0.002 0.000 0.270 38 Q C -1.290 174.689 176.000 -0.034 0.000 1.025 38 Q CA -0.787 55.006 55.803 -0.017 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 3.853 124.251 120.400 -0.004 0.000 2.098 39 K HA 0.449 4.770 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 -1.859 54.443 56.287 0.025 0.000 0.916 39 K CB 0.695 33.219 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 0.036 0.000 1.187 40 P CA 1.026 64.156 63.100 0.050 0.000 0.766 40 P CB 0.378 32.115 31.700 0.061 0.000 0.820 41 G N 1.245 110.062 108.800 0.028 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 0.429 175.335 174.900 0.011 0.000 0.975 41 G CA 0.406 45.517 45.100 0.018 0.000 0.644 41 G HN 0.616 nan 8.290 nan 0.000 0.537 42 S N 0.922 116.629 115.700 0.011 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 2.728 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 -2.863 174.420 177.300 -0.028 0.000 1.252 43 P CA -1.588 61.488 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 63.261 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 1.920 121.819 119.800 0.165 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 -1.107 54.795 55.803 0.165 0.000 0.804 45 Q CB 1.127 29.902 28.738 0.063 0.000 1.286 45 Q HN 0.251 nan 8.270 nan 0.000 0.448 46 L N 5.076 126.446 121.223 0.245 0.000 2.513 46 L HA 0.067 4.409 4.340 0.002 0.000 0.272 46 L C -0.486 176.355 176.870 -0.048 0.000 1.187 46 L CA 0.939 55.807 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 5.176 126.324 121.223 -0.126 0.000 2.435 47 L HA 0.317 4.658 4.340 0.002 0.000 0.195 47 L C -0.064 176.782 176.870 -0.039 0.000 1.072 47 L CA -0.040 54.705 54.840 -0.158 0.000 0.833 47 L CB 0.109 41.999 42.059 -0.281 0.000 1.081 47 L HN 0.423 nan 8.230 nan 0.000 0.485 48 I N 0.136 120.710 120.570 0.008 0.000 2.533 48 I HA 0.269 4.440 4.170 0.002 0.000 0.290 48 I C -1.028 175.119 176.117 0.050 0.000 1.056 48 I CA -0.668 60.664 61.300 0.053 0.000 1.057 48 I CB 1.644 39.749 38.000 0.176 0.000 1.240 48 I HN 0.039 nan 8.210 nan 0.000 0.423 49 Y N 2.031 122.309 120.300 -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 -1.285 56.771 58.100 -0.074 0.000 1.105 49 Y CB 0.909 39.329 38.460 -0.067 0.000 1.258 49 Y HN 0.674 nan 8.280 nan 0.000 0.478 50 D N 1.738 122.176 120.400 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 1.623 55.621 54.000 -0.003 0.000 0.656 50 D CB -1.121 39.704 40.800 0.040 0.000 1.050 50 D HN 1.635 nan 8.370 nan 0.000 0.426 51 A N -0.879 121.938 122.820 -0.005 0.000 3.310 51 A HA -0.378 3.943 4.320 0.002 0.000 0.240 51 A C 1.794 179.466 177.584 0.147 0.000 0.530 51 A CA 3.343 55.469 52.037 0.147 0.000 1.129 51 A CB -2.050 17.126 19.000 0.294 0.000 1.333 51 A HN 1.633 nan 8.150 nan 0.000 0.674 52 S N -2.405 113.294 115.700 -0.002 0.000 2.820 52 S HA 0.490 4.961 4.470 0.002 0.000 0.265 52 S C 0.245 174.754 174.600 -0.151 0.000 1.043 52 S CA 0.954 59.136 58.200 -0.029 0.000 1.245 52 S CB -0.008 63.185 63.200 -0.012 0.000 1.187 52 S HN 1.052 nan 8.310 nan 0.000 0.673 53 S N 2.543 118.023 115.700 -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 -0.562 0.000 1.050 53 S CB 0.816 63.289 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 54.424 54.840 -0.021 0.000 0.831 54 L CB 0.829 42.902 42.059 0.023 0.000 1.159 54 L HN 0.675 nan 8.230 nan 0.000 0.442 55 E N 3.422 123.725 120.200 0.173 0.000 2.392 55 E HA -0.021 4.330 4.350 0.002 0.000 0.264 55 E C -0.195 176.493 176.600 0.147 0.000 1.024 55 E CA 0.056 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 3.242 119.020 115.700 0.130 0.000 2.544 56 S HA 0.346 4.818 4.470 0.002 0.000 0.290 56 S C 1.038 175.676 174.600 0.063 0.000 1.276 56 S CA 0.816 59.066 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 2.945 111.781 108.800 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 3.391 123.349 119.914 0.075 0.000 2.465 58 V HA 0.475 4.596 4.120 0.002 0.000 0.279 58 V C -1.188 174.997 176.094 0.152 0.000 1.045 58 V CA -1.368 60.986 62.300 0.090 0.000 0.938 58 V CB 1.395 33.241 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 0.849 178.270 177.300 0.201 0.000 1.195 59 P CA 0.061 63.280 63.100 0.200 0.000 0.768 59 P CB 0.629 32.445 31.700 0.193 0.000 0.838 60 S N 3.123 118.876 115.700 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 0.519 58.749 58.200 0.051 0.000 0.957 60 S CB -0.749 62.463 63.200 0.020 0.000 0.764 60 S HN 0.600 nan 8.310 nan 0.000 0.514 61 R N -0.114 120.334 120.500 -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 0.401 56.360 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 1.040 120.957 119.950 -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 -0.428 57.525 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 1.979 117.711 115.700 0.053 0.000 2.540 63 S HA 0.834 5.305 4.470 0.002 0.000 0.275 63 S C -0.674 173.886 174.600 -0.066 0.000 1.123 63 S CA -0.533 57.661 58.200 -0.010 0.000 0.907 63 S CB 1.520 64.693 63.200 -0.045 0.000 1.081 63 S HN 0.924 nan 8.310 nan 0.000 0.476 64 G N 1.594 110.378 108.800 -0.026 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 -0.707 174.232 174.900 0.065 0.000 1.298 64 G CA -0.343 44.761 45.100 0.008 0.000 0.973 64 G HN 1.211 nan 8.290 nan 0.000 0.487 65 S N 0.088 115.849 115.700 0.103 0.000 2.685 65 S HA 0.961 5.432 4.470 0.002 0.000 0.282 65 S C 0.075 174.737 174.600 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 64.931 63.200 0.009 0.000 1.151 65 S HN 2.658 nan 8.310 nan 0.000 0.485 66 G N 0.046 108.834 108.800 -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 -0.431 174.268 174.900 -0.334 0.000 1.274 66 G CA 0.062 45.025 45.100 -0.228 0.000 0.849 66 G HN 2.414 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 1.294 64.424 63.200 -0.118 0.000 1.122 67 S HN 3.180 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 0.830 175.762 174.900 0.053 0.000 1.256 68 G CA 1.393 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 -1.575 112.952 114.554 -0.046 0.000 3.040 69 T HA 0.566 4.917 4.350 0.002 0.000 0.266 69 T C 0.353 175.079 174.700 0.043 0.000 1.005 69 T CA 1.237 63.391 62.100 0.090 0.000 0.906 69 T CB 1.079 69.984 68.868 0.062 0.000 1.082 69 T HN 0.775 nan 8.240 nan 0.000 0.531 70 E N 0.226 120.252 120.200 -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 55.407 56.400 -0.192 0.000 0.769 70 E CB 1.185 30.823 29.700 -0.102 0.000 1.185 70 E HN 0.236 nan 8.360 nan 0.000 0.415 71 F N 1.205 121.236 119.950 0.135 0.000 2.588 71 F HA 0.594 5.122 4.527 0.002 0.000 0.314 71 F C 0.036 176.042 175.800 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 41.560 39.000 0.254 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 2.527 123.367 121.223 -0.639 0.000 2.333 73 L HA 0.830 5.171 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 1.998 43.040 42.059 -1.696 0.000 1.247 73 L HN 1.135 nan 8.230 nan 0.000 0.416 74 T N 4.845 119.217 114.554 -0.303 0.000 2.876 74 T HA 0.662 5.013 4.350 0.002 0.000 0.289 74 T C -0.613 173.948 174.700 -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 0.495 nan 8.240 nan 0.000 0.458 75 I N 4.507 124.905 120.570 -0.286 0.000 2.362 75 I HA 0.240 4.411 4.170 0.002 0.000 0.289 75 I C 1.570 177.506 176.117 -0.303 0.000 0.994 75 I CA -0.792 60.269 61.300 -0.398 0.000 1.158 75 I CB 2.115 39.828 38.000 -0.479 0.000 1.315 75 I HN 0.950 nan 8.210 nan 0.000 0.451 76 S N 2.856 118.390 115.700 -0.276 0.000 2.377 76 S HA -0.007 4.464 4.470 0.002 0.000 0.223 76 S C 0.881 175.375 174.600 -0.178 0.000 1.030 76 S CA 0.616 58.702 58.200 -0.191 0.000 0.970 76 S CB -0.009 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 2.737 117.165 114.554 -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 -0.549 61.449 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 4.421 125.511 121.223 -0.221 0.000 2.601 78 L HA 0.157 4.498 4.340 0.002 0.000 0.277 78 L C 0.605 177.342 176.870 -0.222 0.000 1.219 78 L CA 0.935 55.611 54.840 -0.274 0.000 0.915 78 L CB 0.127 42.001 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 -1.705 174.530 176.300 -0.109 0.000 1.016 79 R CA -1.776 54.258 56.100 -0.112 0.000 1.040 79 R CB 0.559 30.822 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 0.210 0.000 1.150 80 P CA 1.445 64.684 63.100 0.233 0.000 0.843 80 P CB 0.164 31.989 31.700 0.208 0.000 0.787 81 E N -0.270 119.999 120.200 0.116 0.000 2.472 81 E HA -0.149 4.202 4.350 0.002 0.000 0.200 81 E C 0.546 177.224 176.600 0.131 0.000 1.046 81 E CA 0.844 57.322 56.400 0.129 0.000 0.871 81 E CB -0.912 28.857 29.700 0.114 0.000 0.806 81 E HN 0.295 nan 8.360 nan 0.000 0.533 82 D N 0.247 120.666 120.400 0.032 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 0.055 54.108 54.000 0.088 0.000 0.866 82 D CB -0.260 40.510 40.800 -0.049 0.000 0.913 82 D HN 0.081 nan 8.370 nan 0.000 0.523 83 F N 1.421 121.484 119.950 0.189 0.000 2.466 83 F HA 0.443 4.971 4.527 0.002 0.000 0.363 83 F C 0.908 176.804 175.800 0.161 0.000 1.109 83 F CA -0.388 57.715 58.000 0.172 0.000 1.161 83 F CB 0.356 39.426 39.000 0.115 0.000 1.117 83 F HN -0.139 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 0.705 5.027 4.320 0.002 0.000 0.304 84 A C -1.026 176.620 177.584 0.104 0.000 1.085 84 A CA -0.870 51.251 52.037 0.141 0.000 0.605 84 A CB 0.575 19.558 19.000 -0.028 0.000 1.393 84 A HN 0.293 nan 8.150 nan 0.000 0.541 85 T N 0.843 115.347 114.554 -0.083 0.000 2.797 85 T HA 0.649 5.000 4.350 0.002 0.000 0.279 85 T C -1.467 173.013 174.700 -0.367 0.000 0.991 85 T CA 0.212 62.244 62.100 -0.114 0.000 0.979 85 T CB 0.462 69.259 68.868 -0.119 0.000 0.943 85 T HN 0.358 nan 8.240 nan 0.000 0.444 86 Y N 1.580 121.825 120.300 -0.093 0.000 2.387 86 Y HA 0.593 5.144 4.550 0.002 0.000 0.336 86 Y C -0.486 175.388 175.900 -0.044 0.000 1.067 86 Y CA -0.968 57.166 58.100 0.057 0.000 1.114 86 Y CB 1.239 39.791 38.460 0.153 0.000 1.208 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 0.985 121.563 120.300 0.463 0.000 2.499 87 Y HA 0.569 5.120 4.550 0.002 0.000 0.347 87 Y C -0.172 175.957 175.900 0.381 0.000 0.987 87 Y CA -1.325 57.017 58.100 0.404 0.000 1.044 87 Y CB 1.573 40.225 38.460 0.320 0.000 1.245 87 Y HN 0.737 nan 8.280 nan 0.000 0.461 88 c N 0.989 119.716 118.600 0.211 0.000 2.399 88 c HA 0.822 5.393 4.570 0.002 0.000 0.348 88 c C -0.666 173.356 174.090 -0.113 0.000 1.183 88 c CA -0.757 55.335 56.329 -0.395 0.000 2.023 88 c CB 1.310 43.179 42.510 -1.067 0.000 2.361 88 c HN 0.893 nan 8.230 nan 0.000 0.521 89 Q N 1.215 120.843 119.800 -0.287 0.000 2.305 89 Q HA 0.337 4.678 4.340 0.002 0.000 0.271 89 Q C -1.408 174.321 176.000 -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 30.383 28.738 -0.508 0.000 1.286 89 Q HN 0.905 nan 8.270 nan 0.000 0.435 90 Q N 4.059 123.611 119.800 -0.413 0.000 2.241 90 Q HA 0.289 4.630 4.340 0.002 0.000 0.254 90 Q C -1.096 174.685 176.000 -0.364 0.000 0.917 90 Q CA -0.154 55.445 55.803 -0.340 0.000 0.919 90 Q CB 1.226 29.851 28.738 -0.188 0.000 1.237 90 Q HN 0.788 nan 8.270 nan 0.000 0.434 91 L N 3.705 124.686 121.223 -0.403 0.000 3.267 91 L HA 0.189 4.530 4.340 0.002 0.000 0.289 91 L C 0.829 177.463 176.870 -0.395 0.000 1.260 91 L CA -0.007 54.431 54.840 -0.669 0.000 1.034 91 L CB 0.087 41.696 42.059 -0.750 0.000 1.413 91 L HN 0.684 nan 8.230 nan 0.000 0.594 92 H N 0.050 118.904 119.070 -0.360 0.000 2.431 92 H HA 0.273 4.830 4.556 0.002 0.000 0.295 92 H C -0.167 174.853 175.328 -0.513 0.000 1.038 92 H CA 0.785 56.559 56.048 -0.457 0.000 1.360 92 H CB 0.362 29.771 29.762 -0.588 0.000 1.433 92 H HN 0.094 nan 8.280 nan 0.000 0.536 93 F N -0.685 119.169 119.950 -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 -1.168 56.726 58.000 -0.177 0.000 0.921 93 F CB 1.380 40.351 39.000 -0.048 0.000 1.209 93 F HN -0.134 nan 8.300 nan 0.000 0.462 94 Y N 2.660 123.079 120.300 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 -1.839 56.285 58.100 0.040 0.000 1.179 94 Y CB 0.575 39.001 38.460 -0.057 0.000 1.201 94 Y HN 0.322 nan 8.280 nan 0.000 0.483 95 P HA 0.096 nan 4.420 nan 0.000 0.277 95 P C -1.034 176.379 177.300 0.189 0.000 1.240 95 P CA -0.395 62.812 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 55.433 56.048 -0.089 0.000 1.458 96 H CB -0.587 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 1.137 115.679 114.554 -0.020 0.000 2.934 97 T HA -0.090 4.261 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 0.358 62.423 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 0.184 nan 8.240 nan 0.000 0.543 98 F N 0.222 120.178 119.950 0.010 0.000 2.492 98 F HA 0.590 5.119 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 -0.780 57.224 58.000 0.007 0.000 0.967 98 F CB 1.433 40.398 39.000 -0.058 0.000 1.169 98 F HN 0.782 nan 8.300 nan 0.000 0.472 99 G N 0.257 109.230 108.800 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 0.973 176.073 174.900 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 -1.486 107.457 108.800 0.237 0.000 2.679 100 G HA2 0.464 4.426 3.960 0.002 0.000 0.212 100 G HA3 0.464 4.426 3.960 0.002 0.000 0.212 100 G C 0.983 176.011 174.900 0.215 0.000 1.137 100 G CA 0.971 46.205 45.100 0.224 0.000 0.787 100 G HN 1.975 nan 8.290 nan 0.000 0.534 101 G N -1.426 107.454 108.800 0.133 0.000 2.719 101 G HA2 0.327 4.288 3.960 0.002 0.000 0.686 101 G HA3 0.327 4.288 3.960 0.002 0.000 0.686 101 G C -0.279 174.572 174.900 -0.083 0.000 1.201 101 G CA 0.012 44.949 45.100 -0.271 0.000 0.768 101 G HN 1.366 nan 8.290 nan 0.000 0.629 102 T N -0.936 113.583 114.554 -0.058 0.000 2.881 102 T HA 0.676 5.027 4.350 0.002 0.000 0.291 102 T C 0.050 174.805 174.700 0.093 0.000 0.990 102 T CA -0.400 61.734 62.100 0.057 0.000 0.976 102 T CB 1.630 70.568 68.868 0.117 0.000 0.970 102 T HN 1.044 nan 8.240 nan 0.000 0.438 103 R N 3.491 124.039 120.500 0.080 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 55.687 56.100 0.120 0.000 0.931 103 R CB 0.716 31.061 30.300 0.075 0.000 1.024 103 R HN 0.575 nan 8.270 nan 0.000 0.457 104 V N 5.791 125.869 119.914 0.273 0.000 2.378 104 V HA 0.210 4.331 4.120 0.002 0.000 0.288 104 V C -0.538 175.816 176.094 0.433 0.000 1.016 104 V CA -0.588 61.896 62.300 0.305 0.000 0.840 104 V CB 1.436 33.429 31.823 0.283 0.000 0.994 104 V HN 0.950 nan 8.190 nan 0.000 0.431 105 D N 3.777 124.431 120.400 0.422 0.000 2.493 105 D HA 0.423 5.064 4.640 0.002 0.000 0.239 105 D C -0.447 175.998 176.300 0.242 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 0.379 0.000 1.398 105 D HN 0.186 nan 8.370 nan 0.000 0.513 106 V N 0.960 120.738 119.914 -0.227 0.000 2.485 106 V HA 0.096 4.217 4.120 0.002 0.000 0.287 106 V C 1.154 177.176 176.094 -0.120 0.000 1.022 106 V CA -0.156 61.886 62.300 -0.429 0.000 1.067 106 V CB -0.330 31.111 31.823 -0.637 0.000 0.967 106 V HN 0.548 nan 8.190 nan 0.000 0.479 107 R N 5.885 126.373 120.500 -0.020 0.000 2.594 107 R HA 0.557 4.898 4.340 0.002 0.000 0.272 107 R C 0.075 176.185 176.300 -0.317 0.000 1.074 107 R CA -0.332 55.738 56.100 -0.050 0.000 1.105 107 R CB 0.597 30.941 30.300 0.073 0.000 1.008 107 R HN 0.931 nan 8.270 nan 0.000 0.472 108 R N 0.073 120.238 120.500 -0.558 0.000 2.716 108 R HA 0.252 4.593 4.340 0.002 0.000 0.271 108 R C -1.177 174.942 176.300 -0.302 0.000 1.028 108 R CA -0.711 55.116 56.100 -0.455 0.000 0.883 108 R CB 0.504 30.464 30.300 -0.567 0.000 1.250 108 R HN 0.719 nan 8.270 nan 0.000 0.465 109 T N -0.733 113.721 114.554 -0.166 0.000 2.855 109 T HA 0.154 4.505 4.350 0.002 0.000 0.322 109 T C 0.674 175.409 174.700 0.058 0.000 1.088 109 T CA -0.633 61.449 62.100 -0.030 0.000 1.104 109 T CB 0.555 69.416 68.868 -0.012 0.000 0.996 109 T HN 0.344 nan 8.240 nan 0.000 0.549 110 V N 1.958 121.982 119.914 0.182 0.000 2.655 110 V HA 0.473 4.594 4.120 0.002 0.000 0.300 110 V C 0.747 176.975 176.094 0.224 0.000 1.044 110 V CA 0.156 62.625 62.300 0.281 0.000 1.095 110 V CB -0.013 31.942 31.823 0.220 0.000 0.952 110 V HN 1.267 nan 8.190 nan 0.000 0.485 111 A N 4.542 127.535 122.820 0.289 0.000 2.375 111 A HA 0.830 5.151 4.320 0.002 0.000 0.295 111 A C -0.066 177.602 177.584 0.141 0.000 1.066 111 A CA -0.187 51.960 52.037 0.184 0.000 0.722 111 A CB 1.274 20.362 19.000 0.148 0.000 1.206 111 A HN 1.281 nan 8.150 nan 0.000 0.435 112 A N 4.030 126.883 122.820 0.054 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 -0.092 0.000 1.082 112 A CA -1.203 50.778 52.037 -0.093 0.000 0.789 112 A CB -0.259 18.727 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 -0.681 176.595 177.300 -0.040 0.000 1.240 113 P CA -0.241 62.843 63.100 -0.027 0.000 0.798 113 P CB 1.060 32.645 31.700 -0.193 0.000 0.979 114 S N 0.791 116.516 115.700 0.041 0.000 2.475 114 S HA 0.342 4.814 4.470 0.002 0.000 0.281 114 S C 0.204 174.704 174.600 -0.165 0.000 1.198 114 S CA -0.573 57.582 58.200 -0.074 0.000 1.063 114 S CB 0.475 63.759 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 0.634 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 -0.611 61.471 62.300 -0.363 0.000 0.913 115 V CB 0.818 32.485 31.823 -0.259 0.000 0.992 115 V HN 0.775 nan 8.190 nan 0.000 0.449 116 F N 3.629 123.496 119.950 -0.138 0.000 2.578 116 F HA 0.641 5.169 4.527 0.002 0.000 0.311 116 F C -0.327 175.253 175.800 -0.368 0.000 1.094 116 F CA -0.559 57.265 58.000 -0.293 0.000 0.923 116 F CB 1.942 40.701 39.000 -0.402 0.000 1.230 116 F HN 0.297 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 -0.686 60.592 61.300 -0.036 0.000 1.093 117 I CB 1.202 39.340 38.000 0.229 0.000 1.267 117 I HN 0.433 nan 8.210 nan 0.000 0.431 118 F N 8.369 128.461 119.950 0.236 0.000 2.467 118 F HA 0.556 5.084 4.527 0.002 0.000 0.336 118 F C -2.123 173.661 175.800 -0.027 0.000 1.123 118 F CA -2.266 55.770 58.000 0.061 0.000 0.964 118 F CB 1.307 40.343 39.000 0.059 0.000 1.136 118 F HN 0.261 nan 8.300 nan 0.000 0.447 119 P HA 0.239 nan 4.420 nan 0.000 0.276 119 P C -2.701 174.512 177.300 -0.145 0.000 1.252 119 P CA -1.688 61.169 63.100 -0.403 0.000 0.802 119 P CB 0.368 31.461 31.700 -1.011 0.000 1.035 120 P HA 0.039 nan 4.420 nan 0.000 0.275 120 P C 0.099 177.312 177.300 -0.146 0.000 1.228 120 P CA 0.043 63.017 63.100 -0.210 0.000 0.786 120 P CB 0.358 31.812 31.700 -0.410 0.000 0.927 121 S N 1.052 116.685 115.700 -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 57.963 58.200 -0.078 0.000 1.039 121 S CB 0.254 63.411 63.200 -0.071 0.000 0.902 121 S HN 0.315 nan 8.310 nan 0.000 0.516 122 D N 1.048 121.426 120.400 -0.037 0.000 2.178 122 D HA -0.100 4.541 4.640 0.002 0.000 0.201 122 D C 1.727 178.013 176.300 -0.024 0.000 0.980 122 D CA 1.225 55.215 54.000 -0.017 0.000 0.842 122 D CB -0.169 40.628 40.800 -0.005 0.000 0.948 122 D HN 0.851 nan 8.370 nan 0.000 0.472 123 E N 0.263 120.444 120.200 -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 -0.038 0.000 0.985 123 E CA 0.762 57.143 56.400 -0.032 0.000 0.801 123 E CB 0.093 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 0.447 120.215 119.800 -0.055 0.000 2.046 124 Q HA -0.157 4.184 4.340 0.002 0.000 0.200 124 Q C 2.459 178.424 176.000 -0.060 0.000 0.975 124 Q CA 1.110 56.874 55.803 -0.064 0.000 0.836 124 Q CB -0.088 28.595 28.738 -0.091 0.000 0.896 124 Q HN 0.314 nan 8.270 nan 0.000 0.428 125 L N 0.698 121.882 121.223 -0.064 0.000 2.051 125 L HA -0.273 4.068 4.340 0.002 0.000 0.214 125 L C 2.426 179.289 176.870 -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 0.234 nan 8.230 nan 0.000 0.433 126 K N -0.195 120.198 120.400 -0.011 0.000 2.280 126 K HA -0.122 4.199 4.320 0.002 0.000 0.202 126 K C 2.024 178.619 176.600 -0.008 0.000 1.047 126 K CA 1.544 57.828 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 -0.942 114.749 115.700 -0.016 0.000 2.593 127 S HA 0.146 4.617 4.470 0.002 0.000 0.217 127 S C 1.351 175.943 174.600 -0.013 0.000 0.966 127 S CA 0.280 58.470 58.200 -0.016 0.000 0.914 127 S CB 0.487 63.673 63.200 -0.023 0.000 0.776 127 S HN 0.420 nan 8.310 nan 0.000 0.523 128 G N -0.018 108.776 108.800 -0.011 0.000 2.175 128 G HA2 -0.198 3.763 3.960 0.002 0.000 0.244 128 G HA3 -0.198 3.763 3.960 0.002 0.000 0.244 128 G C 0.145 175.039 174.900 -0.011 0.000 0.982 128 G CA 0.190 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 0.188 114.722 114.554 -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 62.431 62.100 -0.054 0.000 1.024 129 T CB 2.015 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 1.573 124.297 122.820 -0.159 0.000 2.357 130 A HA 0.690 5.012 4.320 0.002 0.000 0.295 130 A C -0.374 177.044 177.584 -0.277 0.000 1.121 130 A CA -0.665 51.179 52.037 -0.321 0.000 0.742 130 A CB 1.018 19.679 19.000 -0.565 0.000 1.181 130 A HN 0.623 nan 8.150 nan 0.000 0.454 131 S N 1.209 116.763 115.700 -0.244 0.000 2.433 131 S HA 0.549 5.021 4.470 0.002 0.000 0.310 131 S C -0.256 174.251 174.600 -0.155 0.000 1.097 131 S CA -0.464 57.631 58.200 -0.174 0.000 1.103 131 S CB 1.274 64.412 63.200 -0.103 0.000 0.992 131 S HN 0.615 nan 8.310 nan 0.000 0.469 132 V N 4.312 124.127 119.914 -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 61.467 62.300 -0.018 0.000 0.857 132 V CB 1.205 32.972 31.823 -0.092 0.000 0.985 132 V HN 0.717 nan 8.190 nan 0.000 0.443 133 V N 2.169 122.325 119.914 0.403 0.000 2.581 133 V HA 0.765 4.886 4.120 0.002 0.000 0.303 133 V C -0.346 176.170 176.094 0.703 0.000 1.041 133 V CA -0.601 62.023 62.300 0.540 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 6.311 125.272 118.600 0.602 0.000 2.408 134 c HA 0.846 5.417 4.570 0.002 0.000 0.321 134 c C -0.613 173.643 174.090 0.277 0.000 1.245 134 c CA -0.487 56.019 56.329 0.295 0.000 1.523 134 c CB 0.618 43.056 42.510 -0.120 0.000 2.178 134 c HN 1.150 nan 8.230 nan 0.000 0.488 135 L N 6.377 127.765 121.223 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 54.843 54.840 0.312 0.000 0.818 135 L CB 1.494 43.815 42.059 0.436 0.000 1.259 135 L HN 0.575 nan 8.230 nan 0.000 0.418 136 L N 5.597 126.960 121.223 0.234 0.000 2.318 136 L HA 0.507 4.848 4.340 0.002 0.000 0.277 136 L C -0.147 176.963 176.870 0.400 0.000 1.008 136 L CA 0.039 54.998 54.840 0.200 0.000 0.846 136 L CB 1.015 43.074 42.059 0.001 0.000 1.220 136 L HN 0.671 nan 8.230 nan 0.000 0.423 137 N N 3.113 122.038 118.700 0.374 0.000 2.430 137 N HA 0.175 4.916 4.740 0.002 0.000 0.292 137 N C -0.609 175.066 175.510 0.276 0.000 1.051 137 N CA -0.428 52.817 53.050 0.325 0.000 0.917 137 N CB 0.896 39.578 38.487 0.323 0.000 1.164 137 N HN 0.515 nan 8.380 nan 0.000 0.484 138 N N 2.141 120.927 118.700 0.143 0.000 2.650 138 N HA -0.226 4.515 4.740 0.002 0.000 0.272 138 N C -1.105 174.467 175.510 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 37.031 38.487 0.049 0.000 0.902 138 N HN 0.447 nan 8.380 nan 0.000 0.551 139 F N -1.428 118.570 119.950 0.079 0.000 2.613 139 F HA 0.867 5.395 4.527 0.002 0.000 0.342 139 F C -0.282 175.677 175.800 0.265 0.000 1.066 139 F CA -1.413 56.606 58.000 0.032 0.000 1.002 139 F CB 1.358 40.224 39.000 -0.224 0.000 1.319 139 F HN 0.060 nan 8.300 nan 0.000 0.495 140 Y N 1.113 121.658 120.300 0.409 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 0.495 0.000 1.191 140 Y CA -1.926 56.420 58.100 0.410 0.000 1.082 140 Y CB 2.093 40.664 38.460 0.185 0.000 1.334 140 Y HN 0.560 nan 8.280 nan 0.000 0.449 141 P HA 0.128 nan 4.420 nan 0.000 0.275 141 P C 0.153 177.413 177.300 -0.067 0.000 1.266 141 P CA -0.028 62.639 63.100 -0.722 0.000 0.793 141 P CB 1.115 32.506 31.700 -0.514 0.000 1.074 142 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 0.087 0.000 1.135 142 R CA 1.086 57.047 56.100 -0.231 0.000 0.967 142 R CB -0.222 29.588 30.300 -0.816 0.000 0.861 142 R HN 0.541 nan 8.270 nan 0.000 0.442 143 E N 0.940 121.123 120.200 -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 0.293 56.674 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 0.329 nan 8.360 nan 0.000 0.443 144 A N 3.041 125.844 122.820 -0.028 0.000 2.594 144 A HA 0.583 4.904 4.320 0.002 0.000 0.295 144 A C -1.050 176.477 177.584 -0.095 0.000 1.071 144 A CA -0.954 51.019 52.037 -0.107 0.000 0.685 144 A CB 1.751 20.522 19.000 -0.381 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 4.996 4.320 0.002 0.000 0.252 145 K C -1.897 174.634 176.600 -0.115 0.000 0.938 145 K CA -0.427 55.809 56.287 -0.084 0.000 0.796 145 K CB 2.015 34.476 32.500 -0.065 0.000 1.161 145 K HN 0.473 nan 8.250 nan 0.000 0.425 146 V N 3.767 123.615 119.914 -0.110 0.000 2.417 146 V HA 0.330 4.452 4.120 0.002 0.000 0.291 146 V C -0.881 175.122 176.094 -0.152 0.000 1.024 146 V CA -0.613 61.579 62.300 -0.179 0.000 0.861 146 V CB 1.447 33.156 31.823 -0.190 0.000 0.985 146 V HN 0.813 nan 8.190 nan 0.000 0.436 147 Q N 3.935 123.614 119.800 -0.203 0.000 2.309 147 Q HA 0.421 4.763 4.340 0.002 0.000 0.270 147 Q C -1.641 174.283 176.000 -0.127 0.000 1.023 147 Q CA -0.275 55.466 55.803 -0.103 0.000 0.758 147 Q CB 1.244 29.945 28.738 -0.062 0.000 1.247 147 Q HN 0.643 nan 8.270 nan 0.000 0.455 148 W N 3.608 124.906 121.300 -0.004 0.000 2.315 148 W HA 0.505 5.166 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 -0.376 56.967 57.345 -0.004 0.000 1.201 148 W CB 1.152 30.627 29.460 0.025 0.000 1.184 148 W HN 0.333 nan 8.180 nan 0.000 0.544 149 K N 2.249 122.775 120.400 0.211 0.000 2.443 149 K HA 0.594 4.916 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 -1.029 55.280 56.287 0.038 0.000 0.792 149 K CB 2.526 35.015 32.500 -0.018 0.000 1.185 149 K HN 0.129 nan 8.250 nan 0.000 0.425 150 V N 2.780 122.572 119.914 -0.203 0.000 2.407 150 V HA 0.112 4.233 4.120 0.002 0.000 0.291 150 V C -0.373 175.496 176.094 -0.374 0.000 1.018 150 V CA -0.721 61.300 62.300 -0.464 0.000 0.842 150 V CB 1.389 32.854 31.823 -0.596 0.000 0.996 150 V HN 0.857 nan 8.190 nan 0.000 0.426 151 D N 4.587 124.792 120.400 -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 1.248 55.140 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 0.855 nan 8.370 nan 0.000 0.422 152 N N -3.144 115.481 118.700 -0.126 0.000 2.900 152 N HA -0.237 4.504 4.740 0.002 0.000 0.240 152 N C 0.213 175.675 175.510 -0.080 0.000 0.953 152 N CA 1.407 54.405 53.050 -0.086 0.000 0.950 152 N CB -1.216 37.234 38.487 -0.062 0.000 1.102 152 N HN 0.579 nan 8.380 nan 0.000 0.593 153 A N 0.658 123.412 122.820 -0.110 0.000 2.328 153 A HA 0.537 4.858 4.320 0.002 0.000 0.284 153 A C 0.428 177.973 177.584 -0.066 0.000 1.160 153 A CA -0.387 51.597 52.037 -0.089 0.000 0.818 153 A CB 0.604 19.531 19.000 -0.121 0.000 1.087 153 A HN 0.234 nan 8.150 nan 0.000 0.504 154 L N 2.361 123.563 121.223 -0.034 0.000 2.410 154 L HA 0.171 4.512 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 0.557 55.394 54.840 -0.004 0.000 0.863 154 L CB 0.503 42.561 42.059 -0.002 0.000 1.140 154 L HN 0.664 nan 8.230 nan 0.000 0.463 155 Q N 2.992 122.823 119.800 0.053 0.000 2.230 155 Q HA 0.516 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 1.775 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 -0.879 114.846 115.700 0.042 0.000 2.543 156 S HA 0.544 5.015 4.470 0.002 0.000 0.271 156 S C 0.226 174.845 174.600 0.032 0.000 1.148 156 S CA 0.423 58.650 58.200 0.046 0.000 0.914 156 S CB 0.979 64.199 63.200 0.032 0.000 1.096 156 S HN 0.887 nan 8.310 nan 0.000 0.471 157 G N 3.842 112.665 108.800 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 0.163 175.074 174.900 0.018 0.000 0.975 157 G CA 0.646 45.763 45.100 0.028 0.000 0.642 157 G HN 1.238 nan 8.290 nan 0.000 0.536 158 N N -0.806 117.900 118.700 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 53.277 53.050 -0.020 0.000 0.879 158 N CB 0.841 39.307 38.487 -0.036 0.000 1.167 158 N HN 0.642 nan 8.380 nan 0.000 0.515 159 S N -0.279 115.424 115.700 0.005 0.000 2.595 159 S HA 0.478 4.949 4.470 0.002 0.000 0.281 159 S C -1.209 173.443 174.600 0.087 0.000 1.117 159 S CA -0.651 57.569 58.200 0.033 0.000 0.873 159 S CB 2.702 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 0.332 120.199 119.800 0.111 0.000 2.379 160 Q HA 0.505 4.846 4.340 0.002 0.000 0.278 160 Q C -1.544 174.540 176.000 0.140 0.000 1.068 160 Q CA -0.655 55.211 55.803 0.105 0.000 0.816 160 Q CB 2.736 31.515 28.738 0.068 0.000 1.387 160 Q HN 0.900 nan 8.270 nan 0.000 0.413 161 E N -0.129 120.146 120.200 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 55.637 56.400 0.135 0.000 0.773 161 E CB 2.113 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 0.412 116.181 115.700 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 57.495 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 2.262 122.246 119.914 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 -0.567 61.819 62.300 0.143 0.000 0.888 163 V CB 1.802 33.698 31.823 0.121 0.000 0.995 163 V HN 1.173 nan 8.190 nan 0.000 0.429 164 T N 1.136 115.776 114.554 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 61.595 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 0.404 120.678 120.200 0.122 0.000 2.374 165 E HA 0.085 4.436 4.350 0.002 0.000 0.260 165 E C 0.196 176.816 176.600 0.034 0.000 1.101 165 E CA -0.490 55.998 56.400 0.146 0.000 0.907 165 E CB 0.581 30.330 29.700 0.082 0.000 1.014 165 E HN 0.634 nan 8.360 nan 0.000 0.427 166 Q N 1.987 121.760 119.800 -0.045 0.000 2.283 166 Q HA -0.135 4.206 4.340 0.002 0.000 0.301 166 Q C -0.340 175.472 176.000 -0.313 0.000 1.063 166 Q CA 0.330 55.807 55.803 -0.544 0.000 0.952 166 Q CB 0.466 28.950 28.738 -0.423 0.000 1.166 166 Q HN 0.394 nan 8.270 nan 0.000 0.381 167 D N 1.873 122.066 120.400 -0.344 0.000 2.390 167 D HA -0.044 4.597 4.640 0.002 0.000 0.249 167 D C 0.682 176.874 176.300 -0.181 0.000 1.144 167 D CA 0.373 54.251 54.000 -0.203 0.000 0.880 167 D CB 0.994 41.686 40.800 -0.180 0.000 1.182 167 D HN 0.736 nan 8.370 nan 0.000 0.451 168 S N 3.392 119.016 115.700 -0.125 0.000 2.474 168 S HA -0.156 4.315 4.470 0.002 0.000 0.235 168 S C 1.525 176.058 174.600 -0.111 0.000 0.997 168 S CA 0.751 58.883 58.200 -0.112 0.000 0.949 168 S CB 0.209 63.367 63.200 -0.071 0.000 0.766 168 S HN 0.588 nan 8.310 nan 0.000 0.517 169 K N 0.621 120.958 120.400 -0.105 0.000 2.240 169 K HA 0.137 4.458 4.320 0.002 0.000 0.202 169 K C 1.122 177.655 176.600 -0.111 0.000 1.053 169 K CA 0.848 57.079 56.287 -0.092 0.000 0.973 169 K CB 0.054 32.513 32.500 -0.068 0.000 0.924 169 K HN 0.186 nan 8.250 nan 0.000 0.477 170 D N 0.182 120.507 120.400 -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 0.298 41.021 40.800 -0.128 0.000 0.981 170 D HN 0.102 nan 8.370 nan 0.000 0.475 171 S N -1.509 114.047 115.700 -0.240 0.000 3.228 171 S HA -0.172 4.299 4.470 0.002 0.000 0.282 171 S C 0.505 174.908 174.600 -0.328 0.000 1.286 171 S CA 0.913 58.921 58.200 -0.319 0.000 1.066 171 S CB -2.203 60.780 63.200 -0.360 0.000 1.277 171 S HN 0.573 nan 8.310 nan 0.000 0.661 172 T N -1.179 113.198 114.554 -0.295 0.000 2.923 172 T HA 0.779 5.130 4.350 0.002 0.000 0.281 172 T C -0.333 174.046 174.700 -0.535 0.000 0.995 172 T CA -0.581 61.373 62.100 -0.244 0.000 0.985 172 T CB 1.188 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 -0.842 119.213 120.300 -0.409 0.000 2.598 173 Y HA 0.669 5.220 4.550 0.002 0.000 0.340 173 Y C 0.435 175.897 175.900 -0.729 0.000 1.038 173 Y CA -0.916 56.862 58.100 -0.537 0.000 1.100 173 Y CB 2.622 40.696 38.460 -0.642 0.000 1.281 173 Y HN 0.756 nan 8.280 nan 0.000 0.488 174 S N 1.554 117.164 115.700 -0.150 0.000 2.570 174 S HA 0.705 5.176 4.470 0.002 0.000 0.286 174 S C -1.779 172.996 174.600 0.291 0.000 1.099 174 S CA -0.772 57.487 58.200 0.098 0.000 0.913 174 S CB 1.833 65.097 63.200 0.106 0.000 1.085 174 S HN 0.560 nan 8.310 nan 0.000 0.480 175 L N 1.704 123.199 121.223 0.455 0.000 2.436 175 L HA 0.755 5.096 4.340 0.002 0.000 0.268 175 L C -0.876 176.143 176.870 0.249 0.000 0.974 175 L CA -0.150 54.897 54.840 0.344 0.000 0.826 175 L CB 2.028 44.326 42.059 0.398 0.000 1.291 175 L HN 0.653 nan 8.230 nan 0.000 0.406 176 S N 2.571 118.393 115.700 0.204 0.000 2.449 176 S HA 0.625 5.096 4.470 0.002 0.000 0.310 176 S C -0.901 173.823 174.600 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 0.167 0.000 1.007 176 S HN 0.671 nan 8.310 nan 0.000 0.474 177 S N 3.636 119.492 115.700 0.261 0.000 2.519 177 S HA 0.620 5.091 4.470 0.002 0.000 0.309 177 S C -0.785 174.101 174.600 0.477 0.000 1.100 177 S CA -0.443 57.960 58.200 0.338 0.000 1.059 177 S CB 1.138 64.546 63.200 0.346 0.000 1.008 177 S HN 0.686 nan 8.310 nan 0.000 0.478 178 T N 5.435 120.180 114.554 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 0.804 69.722 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 4.915 4.340 0.002 0.000 0.288 179 L C -0.229 176.426 176.870 -0.360 0.000 1.046 179 L CA 0.282 54.689 54.840 -0.722 0.000 0.805 179 L CB 0.946 42.032 42.059 -1.622 0.000 1.193 179 L HN 0.551 nan 8.230 nan 0.000 0.426 180 T N 6.610 121.034 114.554 -0.217 0.000 2.792 180 T HA 0.707 5.058 4.350 0.002 0.000 0.280 180 T C -0.495 174.156 174.700 -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 69.775 68.868 -0.081 0.000 0.939 180 T HN 0.487 nan 8.240 nan 0.000 0.439 181 L N 1.720 122.909 121.223 -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 44.445 42.059 0.120 0.000 1.405 181 L HN 0.716 nan 8.230 nan 0.000 0.410 182 S N -0.343 115.389 115.700 0.052 0.000 2.584 182 S HA 0.080 4.551 4.470 0.002 0.000 0.270 182 S C 0.849 175.501 174.600 0.085 0.000 1.346 182 S CA -0.308 57.920 58.200 0.047 0.000 1.018 182 S CB 1.202 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 1.257 121.695 120.400 0.064 0.000 2.063 183 K HA -0.172 4.149 4.320 0.002 0.000 0.208 183 K C 2.224 178.912 176.600 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 -1.892 118.578 120.400 0.116 0.000 2.123 185 D HA -0.160 4.481 4.640 0.002 0.000 0.196 185 D C 1.684 178.139 176.300 0.257 0.000 0.992 185 D CA 1.536 55.635 54.000 0.163 0.000 0.833 185 D CB -0.487 40.441 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 1.933 177.945 175.900 0.187 0.000 1.165 186 Y CA 1.610 59.836 58.100 0.209 0.000 1.148 186 Y CB -0.131 38.358 38.460 0.050 0.000 0.972 186 Y HN -0.055 nan 8.280 nan 0.000 0.504 187 E N 0.288 120.500 120.200 0.020 0.000 2.338 187 E HA -0.160 4.191 4.350 0.002 0.000 0.197 187 E C 1.519 178.019 176.600 -0.165 0.000 1.007 187 E CA 1.038 57.373 56.400 -0.107 0.000 0.849 187 E CB -0.240 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 0.336 120.581 120.400 -0.259 0.000 2.505 188 K HA 0.064 4.385 4.320 0.002 0.000 0.192 188 K C -0.035 176.111 176.600 -0.758 0.000 1.025 188 K CA 0.245 56.240 56.287 -0.487 0.000 1.086 188 K CB 0.154 32.317 32.500 -0.562 0.000 0.840 188 K HN 0.221 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 55.034 56.048 -0.075 0.000 1.124 189 H CB 1.572 31.229 29.762 -0.175 0.000 1.866 189 H HN -0.153 nan 8.280 nan 0.000 0.550 190 K N -0.269 120.155 120.400 0.039 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 0.015 0.000 1.198 190 K CA 0.146 56.462 56.287 0.049 0.000 0.908 190 K CB 0.578 33.091 32.500 0.021 0.000 1.236 190 K HN 0.142 nan 8.250 nan 0.000 0.487 191 V N 3.345 123.177 119.914 -0.137 0.000 2.353 191 V HA 0.222 4.343 4.120 0.002 0.000 0.264 191 V C -1.208 174.644 176.094 -0.402 0.000 1.049 191 V CA -0.481 61.707 62.300 -0.187 0.000 0.896 191 V CB -0.386 31.361 31.823 -0.125 0.000 1.025 191 V HN 0.128 nan 8.190 nan 0.000 0.475 192 Y N 3.420 123.471 120.300 -0.416 0.000 2.353 192 Y HA 0.520 5.071 4.550 0.002 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 -0.367 0.000 1.157 192 Y CB 1.191 39.231 38.460 -0.699 0.000 1.157 192 Y HN 0.641 nan 8.280 nan 0.000 0.495 193 E N 2.072 122.317 120.200 0.075 0.000 2.266 193 E HA 0.474 4.825 4.350 0.002 0.000 0.268 193 E C -1.432 175.185 176.600 0.027 0.000 0.879 193 E CA -0.998 55.431 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 2.975 121.461 118.600 -0.190 0.000 2.291 194 c HA 0.304 4.875 4.570 0.002 0.000 0.322 194 c C -0.163 173.726 174.090 -0.334 0.000 1.205 194 c CA -0.350 55.643 56.329 -0.559 0.000 1.495 194 c CB -0.379 41.696 42.510 -0.725 0.000 2.127 194 c HN 0.804 nan 8.230 nan 0.000 0.452 195 E N 4.207 124.231 120.200 -0.293 0.000 2.174 195 E HA 0.573 4.924 4.350 0.002 0.000 0.282 195 E C -1.195 175.282 176.600 -0.205 0.000 0.992 195 E CA -0.263 56.020 56.400 -0.195 0.000 0.803 195 E CB 1.394 31.014 29.700 -0.133 0.000 1.090 195 E HN 0.644 nan 8.360 nan 0.000 0.396 196 V N 4.002 123.812 119.914 -0.173 0.000 2.487 196 V HA 0.312 4.433 4.120 0.002 0.000 0.298 196 V C -0.257 175.766 176.094 -0.118 0.000 1.028 196 V CA -0.668 61.531 62.300 -0.168 0.000 0.860 196 V CB 2.021 33.726 31.823 -0.196 0.000 0.991 196 V HN 0.710 nan 8.190 nan 0.000 0.427 197 T N 4.737 119.230 114.554 -0.101 0.000 2.823 197 T HA 0.624 4.975 4.350 0.002 0.000 0.279 197 T C -0.870 173.816 174.700 -0.024 0.000 0.998 197 T CA -0.339 61.725 62.100 -0.061 0.000 0.994 197 T CB 0.798 69.628 68.868 -0.064 0.000 0.960 197 T HN 0.789 nan 8.240 nan 0.000 0.448 198 H N 1.386 120.385 119.070 -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 2.158 121.631 119.800 -0.545 0.000 2.135 199 Q HA -0.070 4.272 4.340 0.002 0.000 0.204 199 Q C 1.367 177.408 176.000 0.069 0.000 0.981 199 Q CA 1.973 57.646 55.803 -0.216 0.000 0.856 199 Q CB -0.247 28.319 28.738 -0.286 0.000 0.902 199 Q HN 0.790 nan 8.270 nan 0.000 0.425 200 G N 0.020 109.067 108.800 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 0.157 175.151 174.900 0.156 0.000 1.152 200 G CA -0.159 45.111 45.100 0.285 0.000 0.789 200 G HN 0.166 nan 8.290 nan 0.000 0.531 201 L N 0.866 122.170 121.223 0.135 0.000 2.305 201 L HA 0.250 4.591 4.340 0.002 0.000 0.284 201 L C 1.831 178.717 176.870 0.026 0.000 1.013 201 L CA -0.518 54.352 54.840 0.051 0.000 0.819 201 L CB 1.878 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 2.596 118.304 115.700 0.013 0.000 2.372 202 S HA -0.135 4.336 4.470 0.002 0.000 0.227 202 S C 0.790 175.386 174.600 -0.006 0.000 1.044 202 S CA 1.639 59.841 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 0.815 nan 8.310 nan 0.000 0.447 203 S N -0.421 115.272 115.700 -0.013 0.000 2.638 203 S HA 0.725 5.196 4.470 0.002 0.000 0.274 203 S C -3.361 171.221 174.600 -0.030 0.000 1.157 203 S CA -1.641 56.547 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 0.239 nan 4.420 nan 0.000 0.265 204 P C -0.853 176.409 177.300 -0.064 0.000 1.193 204 P CA -0.261 62.806 63.100 -0.054 0.000 0.765 204 P CB 0.461 32.127 31.700 -0.057 0.000 0.823 205 V N 3.810 123.674 119.914 -0.082 0.000 2.547 205 V HA 0.500 4.621 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 0.002 62.247 62.300 -0.092 0.000 0.913 205 V CB 1.780 33.539 31.823 -0.106 0.000 0.992 205 V HN 0.500 nan 8.190 nan 0.000 0.449 206 T N 6.897 121.392 114.554 -0.097 0.000 2.824 206 T HA 0.582 4.933 4.350 0.002 0.000 0.282 206 T C -0.980 173.665 174.700 -0.091 0.000 0.993 206 T CA -0.716 61.324 62.100 -0.101 0.000 0.967 206 T CB 1.236 70.057 68.868 -0.079 0.000 0.960 206 T HN 0.626 nan 8.240 nan 0.000 0.441 207 K N 2.490 122.832 120.400 -0.098 0.000 2.292 207 K HA 0.791 5.112 4.320 0.002 0.000 0.257 207 K C -0.350 176.254 176.600 0.007 0.000 0.940 207 K CA -0.762 55.489 56.287 -0.060 0.000 0.811 207 K CB 1.849 34.291 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 -0.977 173.771 174.600 0.247 0.000 1.168 208 S CA -0.984 57.286 58.200 0.116 0.000 0.817 208 S CB 1.188 64.393 63.200 0.009 0.000 1.146 208 S HN 0.504 nan 8.310 nan 0.000 0.475 209 F N -1.006 119.032 119.950 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 0.848 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 1.437 120.335 118.700 0.329 0.000 2.419 210 N HA 0.337 5.078 4.740 0.002 0.000 0.277 210 N C -0.975 174.757 175.510 0.369 0.000 1.006 210 N CA -0.869 52.312 53.050 0.219 0.000 0.923 210 N CB 1.503 40.072 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 0.178 4.519 4.340 0.002 0.000 0.271 211 R C 0.888 177.283 176.300 0.159 0.000 1.043 211 R CA 1.117 57.390 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 2.398 111.286 108.800 0.147 0.000 2.228 212 G HA2 -0.385 3.576 3.960 0.002 0.000 0.270 212 G HA3 -0.385 3.576 3.960 0.002 0.000 0.270 212 G C 0.145 175.097 174.900 0.087 0.000 0.976 212 G CA 0.745 45.901 45.100 0.092 0.000 0.636 212 G HN 0.738 nan 8.290 nan 0.000 0.542 213 E N -0.038 120.230 120.200 0.113 0.000 2.413 213 E HA 0.447 4.798 4.350 0.002 0.000 0.263 213 E C 0.448 177.093 176.600 0.075 0.000 1.015 213 E CA 0.275 56.730 56.400 0.091 0.000 0.916 213 E CB 0.250 30.018 29.700 0.112 0.000 0.947 213 E HN 0.403 nan 8.360 nan 0.000 0.440 214 C N 0.000 119.333 119.300 0.056 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.044 59.018 0.043 0.000 1.963 214 C CB 0.000 27.762 27.740 0.036 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568