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 1u8h_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 0.852 122.034 121.223 -0.068 0.000 2.525 2 L HA 0.250 4.591 4.340 0.002 0.000 0.278 2 L C -0.203 176.674 176.870 0.011 0.000 1.218 2 L CA 0.293 55.107 54.840 -0.044 0.000 0.878 2 L CB 0.355 42.400 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 0.464 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 -0.586 55.241 55.803 0.040 0.000 0.853 3 Q CB 2.621 31.381 28.738 0.036 0.000 1.300 3 Q HN 0.658 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 0.399 4.741 4.340 0.002 0.000 0.276 4 L C -0.612 176.304 176.870 0.077 0.000 0.997 4 L CA -0.376 54.496 54.840 0.055 0.000 0.838 4 L CB 1.925 43.995 42.059 0.017 0.000 1.224 4 L HN 0.510 nan 8.230 nan 0.000 0.416 5 T N 2.615 117.221 114.554 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 1.460 70.378 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 2.291 118.080 115.700 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 65.167 63.200 0.085 0.000 1.068 7 S HN 0.466 nan 8.310 nan 0.000 0.480 8 P HA 0.294 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 -0.590 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 -0.940 114.791 115.700 0.051 0.000 2.406 9 S HA 0.003 4.474 4.470 0.002 0.000 0.228 9 S C 1.043 175.667 174.600 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 -0.334 115.387 115.700 0.035 0.000 2.569 10 S HA 0.757 5.228 4.470 0.002 0.000 0.280 10 S C -1.472 173.160 174.600 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 64.891 63.200 0.001 0.000 1.095 10 S HN 0.549 nan 8.310 nan 0.000 0.476 11 L N 3.060 124.335 121.223 0.086 0.000 2.526 11 L HA 0.679 5.020 4.340 0.002 0.000 0.263 11 L C -0.925 176.039 176.870 0.155 0.000 0.943 11 L CA -0.287 54.610 54.840 0.095 0.000 0.859 11 L CB 2.104 44.205 42.059 0.071 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 0.172 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 0.214 0.000 1.115 12 S CA -0.073 58.281 58.200 0.256 0.000 1.059 12 S CB 2.061 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 1.473 124.458 122.820 0.276 0.000 2.564 13 A HA 0.844 5.165 4.320 0.002 0.000 0.291 13 A C -0.759 177.019 177.584 0.322 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 0.154 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 -0.308 174.419 174.600 0.211 0.000 1.094 14 S CA -0.646 57.709 58.200 0.259 0.000 0.931 14 S CB 1.648 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 2.037 122.099 119.914 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 -0.124 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 -0.025 174.844 174.900 -0.053 0.000 0.997 16 G CA 0.090 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 -0.023 120.348 120.400 -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 -0.072 53.895 54.000 -0.054 0.000 0.945 17 D CB 0.549 41.332 40.800 -0.029 0.000 1.137 17 D HN 0.472 nan 8.370 nan 0.000 0.464 18 R N 0.891 121.337 120.500 -0.090 0.000 2.295 18 R HA 0.536 4.878 4.340 0.002 0.000 0.324 18 R C -0.633 175.598 176.300 -0.115 0.000 0.968 18 R CA -0.540 55.490 56.100 -0.116 0.000 0.837 18 R CB 0.295 30.538 30.300 -0.095 0.000 1.133 18 R HN 0.568 nan 8.270 nan 0.000 0.450 19 I N 0.286 120.762 120.570 -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 0.688 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 1.489 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 2.803 123.246 120.570 -0.210 0.000 2.493 21 I HA 0.604 4.775 4.170 0.002 0.000 0.298 21 I C 0.471 176.582 176.117 -0.011 0.000 0.998 21 I CA -0.813 60.418 61.300 -0.115 0.000 1.137 21 I CB 2.336 40.223 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 0.572 4.924 4.350 0.002 0.000 0.290 22 T C -1.167 173.783 174.700 0.416 0.000 1.034 22 T CA -0.584 61.689 62.100 0.288 0.000 1.010 22 T CB 1.780 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 4.901 123.779 118.600 0.463 0.000 2.481 23 c HA 0.813 5.385 4.570 0.002 0.000 0.324 23 c C -0.611 173.660 174.090 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 43.394 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 -0.754 175.641 176.300 0.157 0.000 0.959 24 R CA -0.037 56.178 56.100 0.190 0.000 0.864 24 R CB 1.792 32.169 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 -0.300 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 1.045 116.796 115.700 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 59.226 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 -0.375 175.766 176.000 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 30.562 28.738 0.098 0.000 1.434 27 Q HN 0.324 nan 8.270 nan 0.000 0.419 28 G N -0.039 108.892 108.800 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 -0.257 44.941 45.100 0.164 0.000 0.878 28 G HN 0.493 nan 8.290 nan 0.000 0.542 29 V N 0.462 120.412 119.914 0.060 0.000 3.085 29 V HA 0.320 4.441 4.120 0.002 0.000 0.345 29 V C 1.216 177.088 176.094 -0.369 0.000 1.397 29 V CA 0.643 62.848 62.300 -0.157 0.000 1.165 29 V CB -1.534 30.284 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 64.240 62.100 -0.226 0.000 2.331 30 T CB -2.274 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 1.029 116.708 115.700 -0.035 0.000 2.572 31 S HA 0.625 5.096 4.470 0.002 0.000 0.228 31 S C 0.939 175.524 174.600 -0.025 0.000 0.963 31 S CA 0.318 58.557 58.200 0.065 0.000 0.939 31 S CB 0.097 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 0.666 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 -0.370 51.567 52.037 -0.167 0.000 1.413 32 A CB -0.725 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 1.227 122.252 121.223 -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 3.111 125.659 122.820 -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 51.380 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 0.133 121.229 121.300 -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 -0.401 0.000 1.052 35 W CA 0.106 57.339 57.345 -0.188 0.000 1.223 35 W CB 1.524 30.966 29.460 -0.030 0.000 1.383 35 W HN 0.620 nan 8.180 nan 0.000 0.524 36 Y N 0.843 121.391 120.300 0.415 0.000 2.545 36 Y HA 0.556 5.107 4.550 0.002 0.000 0.348 36 Y C -0.176 175.821 175.900 0.161 0.000 1.002 36 Y CA -1.704 56.539 58.100 0.239 0.000 1.039 36 Y CB 2.067 40.661 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 -1.536 174.697 176.300 -0.111 0.000 0.959 37 R CA -0.653 55.274 56.100 -0.288 0.000 0.864 37 R CB 1.633 31.747 30.300 -0.310 0.000 1.159 37 R HN 0.884 nan 8.270 nan 0.000 0.446 38 Q N 4.181 123.890 119.800 -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 -0.016 0.000 0.772 38 Q CB 1.649 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 3.854 124.252 120.400 -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 0.696 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 0.577 177.899 177.300 0.037 0.000 1.187 40 P CA 1.026 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 0.923 116.630 115.700 0.012 0.000 2.677 42 S HA 0.783 5.254 4.470 0.002 0.000 0.304 42 S C -2.286 172.309 174.600 -0.008 0.000 1.108 42 S CA -0.810 57.394 58.200 0.005 0.000 0.944 42 S CB 2.726 65.935 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 -1.589 61.487 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 1.923 121.822 119.800 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 -1.107 54.795 55.803 0.165 0.000 0.804 45 Q CB 1.126 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 5.078 126.448 121.223 0.245 0.000 2.513 46 L HA 0.067 4.408 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 0.940 55.808 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 -0.064 176.783 176.870 -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 0.135 120.709 120.570 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 60.665 61.300 0.053 0.000 1.057 48 I CB 1.645 39.750 38.000 0.176 0.000 1.240 48 I HN 0.039 nan 8.210 nan 0.000 0.423 49 Y N 2.035 122.313 120.300 -0.037 0.000 2.549 49 Y HA 0.619 5.170 4.550 0.002 0.000 0.339 49 Y C 0.328 176.206 175.900 -0.037 0.000 1.053 49 Y CA -1.285 56.771 58.100 -0.074 0.000 1.105 49 Y CB 0.912 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 1.744 122.182 120.400 0.063 0.000 2.689 50 D HA -0.264 4.377 4.640 0.002 0.000 0.237 50 D C 1.019 177.294 176.300 -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 -0.878 121.938 122.820 -0.005 0.000 3.310 51 A HA -0.378 3.943 4.320 0.002 0.000 0.240 51 A C 1.795 179.467 177.584 0.147 0.000 0.530 51 A CA 3.347 55.472 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 -2.409 113.289 115.700 -0.002 0.000 2.820 52 S HA 0.490 4.962 4.470 0.002 0.000 0.265 52 S C 0.245 174.755 174.600 -0.151 0.000 1.043 52 S CA 0.953 59.135 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 1.051 nan 8.310 nan 0.000 0.673 53 S N 2.541 118.021 115.700 -0.367 0.000 2.548 53 S HA 0.405 4.876 4.470 0.002 0.000 0.277 53 S C -0.260 174.077 174.600 -0.439 0.000 1.315 53 S CA -0.561 57.302 58.200 -0.562 0.000 1.050 53 S CB 0.817 63.290 63.200 -1.211 0.000 0.918 53 S HN 0.545 nan 8.310 nan 0.000 0.497 54 L N 3.098 124.216 121.223 -0.176 0.000 2.313 54 L HA 0.267 4.609 4.340 0.002 0.000 0.282 54 L C 0.483 177.414 176.870 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 42.902 42.059 0.023 0.000 1.159 54 L HN 0.675 nan 8.230 nan 0.000 0.442 55 E N 3.423 123.727 120.200 0.173 0.000 2.392 55 E HA -0.021 4.330 4.350 0.002 0.000 0.264 55 E C -0.196 176.493 176.600 0.147 0.000 1.024 55 E CA 0.056 56.612 56.400 0.259 0.000 0.903 55 E CB 0.991 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 3.240 119.018 115.700 0.130 0.000 2.544 56 S HA 0.347 4.818 4.470 0.002 0.000 0.290 56 S C 1.038 175.676 174.600 0.063 0.000 1.276 56 S CA 0.815 59.065 58.200 0.083 0.000 1.075 56 S CB -0.496 62.741 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 0.069 175.009 174.900 0.066 0.000 0.982 57 G CA 0.040 45.174 45.100 0.056 0.000 0.641 57 G HN 1.012 nan 8.290 nan 0.000 0.527 58 V N 3.393 123.352 119.914 0.075 0.000 2.465 58 V HA 0.475 4.596 4.120 0.002 0.000 0.279 58 V C -1.187 174.998 176.094 0.151 0.000 1.045 58 V CA -1.367 60.987 62.300 0.090 0.000 0.938 58 V CB 1.395 33.242 31.823 0.039 0.000 0.986 58 V HN 0.230 nan 8.190 nan 0.000 0.467 59 P HA 0.049 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 0.059 63.278 63.100 0.199 0.000 0.768 59 P CB 0.631 32.447 31.700 0.193 0.000 0.838 60 S N 3.128 118.882 115.700 0.089 0.000 2.469 60 S HA -0.197 4.274 4.470 0.002 0.000 0.238 60 S C 1.504 176.101 174.600 -0.005 0.000 0.998 60 S CA 0.525 58.755 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 -0.113 120.335 120.500 -0.087 0.000 2.293 61 R HA 0.116 4.457 4.340 0.002 0.000 0.219 61 R C -0.357 175.755 176.300 -0.313 0.000 1.091 61 R CA 0.402 56.362 56.100 -0.234 0.000 1.004 61 R CB -0.672 29.407 30.300 -0.368 0.000 0.865 61 R HN 0.427 nan 8.270 nan 0.000 0.469 62 F N 1.041 120.957 119.950 -0.056 0.000 2.404 62 F HA 0.331 4.859 4.527 0.002 0.000 0.345 62 F C 0.444 176.192 175.800 -0.087 0.000 1.110 62 F CA -0.426 57.526 58.000 -0.080 0.000 1.130 62 F CB 1.808 40.784 39.000 -0.040 0.000 1.129 62 F HN -0.084 nan 8.300 nan 0.000 0.500 63 S N 1.976 117.708 115.700 0.053 0.000 2.540 63 S HA 0.834 5.305 4.470 0.002 0.000 0.275 63 S C -0.674 173.887 174.600 -0.066 0.000 1.123 63 S CA -0.533 57.661 58.200 -0.010 0.000 0.907 63 S CB 1.521 64.694 63.200 -0.045 0.000 1.081 63 S HN 0.924 nan 8.310 nan 0.000 0.476 64 G N 1.592 110.376 108.800 -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 -0.708 174.231 174.900 0.065 0.000 1.298 64 G CA -0.343 44.761 45.100 0.008 0.000 0.973 64 G HN 1.210 nan 8.290 nan 0.000 0.487 65 S N 0.089 115.851 115.700 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 58.369 58.200 0.076 0.000 0.833 65 S CB 1.727 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 0.047 108.834 108.800 -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 -0.432 174.268 174.900 -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 -0.819 114.509 115.700 -0.620 0.000 2.611 67 S HA 0.995 5.466 4.470 0.002 0.000 0.268 67 S C 1.131 175.462 174.600 -0.448 0.000 1.156 67 S CA 0.719 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 3.180 nan 8.310 nan 0.000 0.466 68 G N 1.391 110.126 108.800 -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 1.391 46.460 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 0.352 175.078 174.700 0.043 0.000 1.005 69 T CA 1.236 63.390 62.100 0.089 0.000 0.906 69 T CB 1.079 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 0.226 120.253 120.200 -0.289 0.000 2.241 70 E HA 0.591 4.942 4.350 0.002 0.000 0.263 70 E C -1.789 174.508 176.600 -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 1.205 121.235 119.950 0.135 0.000 2.588 71 F HA 0.594 5.122 4.527 0.002 0.000 0.314 71 F C 0.035 176.041 175.800 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 0.137 114.962 114.554 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 -0.129 176.456 176.870 -0.475 0.000 1.004 73 L CA 0.052 54.355 54.840 -0.895 0.000 0.820 73 L CB 1.997 43.037 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 5.014 4.350 0.002 0.000 0.289 74 T C -0.612 173.948 174.700 -0.232 0.000 1.014 74 T CA -0.559 61.395 62.100 -0.243 0.000 0.986 74 T CB 0.829 69.593 68.868 -0.173 0.000 1.021 74 T HN 0.495 nan 8.240 nan 0.000 0.458 75 I N 4.505 124.904 120.570 -0.286 0.000 2.362 75 I HA 0.240 4.411 4.170 0.002 0.000 0.289 75 I C 1.570 177.505 176.117 -0.303 0.000 0.994 75 I CA -0.793 60.269 61.300 -0.398 0.000 1.158 75 I CB 2.115 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 2.738 117.166 114.554 -0.210 0.000 3.068 77 T HA 0.458 4.810 4.350 0.002 0.000 0.364 77 T C -0.819 173.753 174.700 -0.213 0.000 1.161 77 T CA -0.549 61.449 62.100 -0.170 0.000 1.155 77 T CB 0.975 69.767 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 0.605 177.341 176.870 -0.223 0.000 1.219 78 L CA 0.935 55.611 54.840 -0.274 0.000 0.915 78 L CB 0.126 42.000 42.059 -0.309 0.000 1.160 78 L HN 0.403 nan 8.230 nan 0.000 0.494 79 R N 6.106 126.474 120.500 -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 1.444 64.684 63.100 0.233 0.000 0.843 80 P CB 0.165 31.990 31.700 0.209 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 0.548 177.227 176.600 0.131 0.000 1.046 81 E CA 0.845 57.322 56.400 0.130 0.000 0.871 81 E CB -0.913 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 0.247 120.667 120.400 0.033 0.000 2.340 82 D HA 0.044 4.685 4.640 0.002 0.000 0.220 82 D C -0.415 175.921 176.300 0.059 0.000 1.039 82 D CA 0.057 54.109 54.000 0.088 0.000 0.866 82 D CB -0.261 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 1.418 121.482 119.950 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 1.829 124.846 122.820 0.328 0.000 2.428 84 A HA 0.705 5.026 4.320 0.002 0.000 0.304 84 A C -1.026 176.620 177.584 0.103 0.000 1.085 84 A CA -0.870 51.251 52.037 0.141 0.000 0.605 84 A CB 0.574 19.557 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 -0.082 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 62.243 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 1.581 121.826 120.300 -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 -0.969 57.166 58.100 0.057 0.000 1.114 86 Y CB 1.237 39.789 38.460 0.153 0.000 1.208 86 Y HN 0.587 nan 8.280 nan 0.000 0.458 87 Y N 0.988 121.566 120.300 0.463 0.000 2.499 87 Y HA 0.569 5.120 4.550 0.002 0.000 0.347 87 Y C -0.171 175.958 175.900 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 0.738 nan 8.280 nan 0.000 0.461 88 c N 0.990 119.717 118.600 0.211 0.000 2.399 88 c HA 0.823 5.394 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 1.311 43.181 42.510 -1.067 0.000 2.361 88 c HN 0.893 nan 8.230 nan 0.000 0.521 89 Q N 1.212 120.839 119.800 -0.287 0.000 2.305 89 Q HA 0.336 4.677 4.340 0.002 0.000 0.271 89 Q C -1.410 174.319 176.000 -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 4.058 123.611 119.800 -0.412 0.000 2.241 90 Q HA 0.289 4.630 4.340 0.002 0.000 0.254 90 Q C -1.096 174.686 176.000 -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 3.706 124.687 121.223 -0.403 0.000 3.267 91 L HA 0.189 4.530 4.340 0.002 0.000 0.289 91 L C 0.829 177.462 176.870 -0.395 0.000 1.260 91 L CA -0.008 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 0.051 118.905 119.070 -0.360 0.000 2.431 92 H HA 0.273 4.830 4.556 0.002 0.000 0.295 92 H C -0.168 174.852 175.328 -0.513 0.000 1.038 92 H CA 0.787 56.560 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 -0.688 119.165 119.950 -0.161 0.000 2.563 93 F HA 0.325 4.853 4.527 0.002 0.000 0.316 93 F C -0.858 174.873 175.800 -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 -0.049 0.000 1.209 93 F HN -0.134 nan 8.300 nan 0.000 0.462 94 Y N 2.658 123.076 120.300 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 -1.838 56.286 58.100 0.040 0.000 1.179 94 Y CB 0.577 39.002 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 -1.033 176.380 177.300 0.188 0.000 1.240 95 P CA -0.394 62.813 63.100 0.178 0.000 0.798 95 P CB 0.754 32.516 31.700 0.105 0.000 0.979 96 H N 0.494 119.608 119.070 0.074 0.000 3.563 96 H HA 0.075 4.632 4.556 0.002 0.000 0.219 96 H C 0.321 175.523 175.328 -0.209 0.000 1.771 96 H CA -0.562 55.433 56.048 -0.089 0.000 1.458 96 H CB -0.588 29.112 29.762 -0.104 0.000 1.796 96 H HN 0.396 nan 8.280 nan 0.000 0.652 97 T N 1.132 115.673 114.554 -0.020 0.000 2.934 97 T HA -0.090 4.261 4.350 0.002 0.000 0.321 97 T C 0.136 174.681 174.700 -0.258 0.000 1.080 97 T CA 0.358 62.422 62.100 -0.059 0.000 1.132 97 T CB 0.486 69.357 68.868 0.005 0.000 1.039 97 T HN 0.183 nan 8.240 nan 0.000 0.543 98 F N 0.221 120.177 119.950 0.010 0.000 2.492 98 F HA 0.590 5.119 4.527 0.002 0.000 0.327 98 F C 1.144 176.978 175.800 0.056 0.000 1.079 98 F CA -0.781 57.224 58.000 0.007 0.000 0.967 98 F CB 1.432 40.397 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 0.973 176.073 174.900 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 -1.486 107.456 108.800 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 0.971 46.205 45.100 0.223 0.000 0.787 100 G HN 1.975 nan 8.290 nan 0.000 0.534 101 G N -1.427 107.453 108.800 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 -0.279 174.571 174.900 -0.083 0.000 1.201 101 G CA 0.012 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 -0.942 113.577 114.554 -0.059 0.000 2.881 102 T HA 0.676 5.027 4.350 0.002 0.000 0.291 102 T C 0.049 174.804 174.700 0.092 0.000 0.990 102 T CA -0.399 61.735 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 3.488 124.036 120.500 0.079 0.000 2.265 103 R HA 0.580 4.921 4.340 0.002 0.000 0.314 103 R C -1.303 175.109 176.300 0.187 0.000 1.053 103 R CA -0.486 55.686 56.100 0.120 0.000 0.931 103 R CB 0.715 31.060 30.300 0.074 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 -0.539 175.815 176.094 0.433 0.000 1.016 104 V CA -0.587 61.896 62.300 0.305 0.000 0.840 104 V CB 1.435 33.428 31.823 0.283 0.000 0.994 104 V HN 0.950 nan 8.190 nan 0.000 0.431 105 D N 3.777 124.430 120.400 0.422 0.000 2.493 105 D HA 0.424 5.065 4.640 0.002 0.000 0.239 105 D C -0.447 175.996 176.300 0.238 0.000 1.049 105 D CA -0.802 53.426 54.000 0.381 0.000 1.008 105 D CB 1.928 42.954 40.800 0.377 0.000 1.398 105 D HN 0.186 nan 8.370 nan 0.000 0.513 106 V N 0.957 120.733 119.914 -0.231 0.000 2.485 106 V HA 0.096 4.217 4.120 0.002 0.000 0.287 106 V C 1.153 177.173 176.094 -0.124 0.000 1.022 106 V CA -0.155 61.886 62.300 -0.432 0.000 1.067 106 V CB -0.326 31.115 31.823 -0.636 0.000 0.967 106 V HN 0.548 nan 8.190 nan 0.000 0.479 107 R N 5.903 126.390 120.500 -0.023 0.000 2.594 107 R HA 0.561 4.902 4.340 0.002 0.000 0.272 107 R C 0.137 176.262 176.300 -0.292 0.000 1.074 107 R CA -0.293 55.777 56.100 -0.051 0.000 1.105 107 R CB 0.606 30.946 30.300 0.068 0.000 1.008 107 R HN 0.937 nan 8.270 nan 0.000 0.472 108 R N -0.103 120.093 120.500 -0.506 0.000 2.747 108 R HA 0.281 4.622 4.340 0.002 0.000 0.272 108 R C -1.230 174.896 176.300 -0.290 0.000 1.032 108 R CA -0.739 55.109 56.100 -0.421 0.000 0.896 108 R CB 0.378 30.360 30.300 -0.530 0.000 1.253 108 R HN 0.682 nan 8.270 nan 0.000 0.461 109 T N -0.831 113.624 114.554 -0.166 0.000 2.856 109 T HA 0.279 4.630 4.350 0.002 0.000 0.306 109 T C 0.592 175.339 174.700 0.078 0.000 1.062 109 T CA -0.738 61.349 62.100 -0.021 0.000 1.083 109 T CB 0.850 69.713 68.868 -0.008 0.000 0.984 109 T HN 0.336 nan 8.240 nan 0.000 0.542 110 V N 1.880 121.903 119.914 0.182 0.000 2.655 110 V HA 0.472 4.593 4.120 0.002 0.000 0.300 110 V C 0.716 176.945 176.094 0.224 0.000 1.044 110 V CA 0.090 62.558 62.300 0.281 0.000 1.095 110 V CB -0.011 31.944 31.823 0.220 0.000 0.952 110 V HN 1.256 nan 8.190 nan 0.000 0.485 111 A N 4.550 127.544 122.820 0.289 0.000 2.375 111 A HA 0.830 5.151 4.320 0.002 0.000 0.295 111 A C -0.066 177.603 177.584 0.141 0.000 1.066 111 A CA -0.184 51.963 52.037 0.184 0.000 0.722 111 A CB 1.275 20.364 19.000 0.149 0.000 1.206 111 A HN 1.283 nan 8.150 nan 0.000 0.435 112 A N 4.027 126.880 122.820 0.055 0.000 2.386 112 A HA 0.729 5.050 4.320 0.002 0.000 0.248 112 A C -2.219 175.310 177.584 -0.091 0.000 1.082 112 A CA -1.202 50.779 52.037 -0.093 0.000 0.789 112 A CB -0.258 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 0.227 nan 4.420 nan 0.000 0.277 113 P C -0.683 176.593 177.300 -0.040 0.000 1.240 113 P CA -0.243 62.840 63.100 -0.027 0.000 0.798 113 P CB 1.064 32.649 31.700 -0.193 0.000 0.979 114 S N 0.789 116.514 115.700 0.041 0.000 2.475 114 S HA 0.343 4.814 4.470 0.002 0.000 0.281 114 S C 0.204 174.705 174.600 -0.165 0.000 1.198 114 S CA -0.573 57.583 58.200 -0.074 0.000 1.063 114 S CB 0.474 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 4.266 123.912 119.914 -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 -0.362 0.000 0.913 115 V CB 0.819 32.487 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 5.168 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 0.297 nan 8.300 nan 0.000 0.450 117 I N 2.930 123.372 120.570 -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 -0.035 0.000 1.093 117 I CB 1.202 39.339 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 0.555 5.083 4.527 0.001 0.000 0.336 118 F C -2.123 173.661 175.800 -0.027 0.000 1.123 118 F CA -2.268 55.769 58.000 0.061 0.000 0.964 118 F CB 1.308 40.344 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 -2.701 174.512 177.300 -0.145 0.000 1.252 119 P CA -1.687 61.171 63.100 -0.404 0.000 0.802 119 P CB 0.365 31.459 31.700 -1.011 0.000 1.035 120 P HA 0.038 nan 4.420 nan 0.000 0.275 120 P C 0.100 177.312 177.300 -0.146 0.000 1.228 120 P CA 0.045 63.019 63.100 -0.210 0.000 0.786 120 P CB 0.358 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 0.253 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 1.048 121.426 120.400 -0.037 0.000 2.178 122 D HA -0.100 4.541 4.640 0.002 0.000 0.201 122 D C 1.727 178.012 176.300 -0.024 0.000 0.980 122 D CA 1.222 55.212 54.000 -0.018 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 0.263 120.444 120.200 -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 -0.039 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 -0.035 0.000 0.750 123 E HN 0.305 nan 8.360 nan 0.000 0.452 124 Q N 0.447 120.214 119.800 -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 1.107 56.872 55.803 -0.064 0.000 0.836 124 Q CB -0.087 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 0.698 121.882 121.223 -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 0.233 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 -0.940 114.750 115.700 -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 58.470 58.200 -0.016 0.000 0.914 127 S CB 0.485 63.672 63.200 -0.023 0.000 0.776 127 S HN 0.420 nan 8.310 nan 0.000 0.523 128 G N -0.019 108.775 108.800 -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 0.146 175.039 174.900 -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 0.187 114.720 114.554 -0.034 0.000 2.932 129 T HA 0.796 5.147 4.350 0.002 0.000 0.289 129 T C -0.212 174.421 174.700 -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 1.572 124.297 122.820 -0.159 0.000 2.357 130 A HA 0.690 5.011 4.320 0.002 0.000 0.295 130 A C -0.374 177.043 177.584 -0.277 0.000 1.121 130 A CA -0.665 51.179 52.037 -0.322 0.000 0.742 130 A CB 1.017 19.678 19.000 -0.565 0.000 1.181 130 A HN 0.622 nan 8.150 nan 0.000 0.454 131 S N 1.210 116.764 115.700 -0.244 0.000 2.433 131 S HA 0.549 5.020 4.470 0.002 0.000 0.310 131 S C -0.255 174.252 174.600 -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 4.314 124.128 119.914 -0.166 0.000 2.370 132 V HA 0.551 4.672 4.120 0.002 0.000 0.283 132 V C 0.073 176.249 176.094 0.138 0.000 1.023 132 V CA -0.822 61.467 62.300 -0.018 0.000 0.857 132 V CB 1.202 32.969 31.823 -0.093 0.000 0.985 132 V HN 0.717 nan 8.190 nan 0.000 0.443 133 V N 2.172 122.327 119.914 0.403 0.000 2.581 133 V HA 0.765 4.886 4.120 0.002 0.000 0.303 133 V C -0.345 176.170 176.094 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 0.958 nan 8.190 nan 0.000 0.442 134 c N 6.314 125.276 118.600 0.602 0.000 2.408 134 c HA 0.846 5.417 4.570 0.002 0.000 0.321 134 c C -0.612 173.644 174.090 0.277 0.000 1.245 134 c CA -0.487 56.019 56.329 0.295 0.000 1.523 134 c CB 0.616 43.054 42.510 -0.120 0.000 2.178 134 c HN 1.149 nan 8.230 nan 0.000 0.488 135 L N 6.382 127.770 121.223 0.274 0.000 2.341 135 L HA 0.815 5.156 4.340 0.002 0.000 0.278 135 L C -1.444 175.580 176.870 0.258 0.000 1.005 135 L CA -0.184 54.844 54.840 0.312 0.000 0.818 135 L CB 1.493 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 5.598 126.961 121.223 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 1.016 43.075 42.059 0.001 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 -0.610 175.065 175.510 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 39.577 38.487 0.324 0.000 1.164 137 N HN 0.515 nan 8.380 nan 0.000 0.484 138 N N 2.142 120.928 118.700 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 -1.484 37.032 38.487 0.049 0.000 0.902 138 N HN 0.447 nan 8.380 nan 0.000 0.551 139 F N -1.426 118.572 119.950 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 -0.224 0.000 1.319 139 F HN 0.060 nan 8.300 nan 0.000 0.495 140 Y N 1.105 121.651 120.300 0.410 0.000 2.465 140 Y HA 0.381 4.932 4.550 0.002 0.000 0.323 140 Y C -2.975 173.223 175.900 0.496 0.000 1.191 140 Y CA -1.925 56.422 58.100 0.411 0.000 1.082 140 Y CB 2.088 40.659 38.460 0.186 0.000 1.334 140 Y HN 0.560 nan 8.280 nan 0.000 0.449 141 P HA 0.128 nan 4.420 nan 0.000 0.274 141 P C 0.154 177.414 177.300 -0.066 0.000 1.260 141 P CA -0.027 62.640 63.100 -0.721 0.000 0.793 141 P CB 1.112 32.504 31.700 -0.513 0.000 1.048 142 R N 0.240 120.587 120.500 -0.254 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 -0.222 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 0.943 121.125 120.200 -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 3.043 125.846 122.820 -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 1.304 121.640 120.400 -0.106 0.000 2.471 145 K HA 0.674 4.995 4.320 0.002 0.000 0.252 145 K C -1.899 174.633 176.600 -0.115 0.000 0.938 145 K CA -0.427 55.810 56.287 -0.084 0.000 0.796 145 K CB 2.016 34.477 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 0.331 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 1.448 33.157 31.823 -0.190 0.000 0.985 146 V HN 0.813 nan 8.190 nan 0.000 0.436 147 Q N 3.934 123.613 119.800 -0.203 0.000 2.309 147 Q HA 0.421 4.763 4.340 0.002 0.000 0.270 147 Q C -1.640 174.284 176.000 -0.127 0.000 1.023 147 Q CA -0.276 55.466 55.803 -0.103 0.000 0.758 147 Q CB 1.245 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 3.609 124.907 121.300 -0.004 0.000 2.315 148 W HA 0.504 5.165 4.660 0.001 0.000 0.316 148 W C 0.033 176.527 176.519 -0.042 0.000 1.211 148 W CA -0.376 56.967 57.345 -0.004 0.000 1.201 148 W CB 1.150 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 2.252 122.778 120.400 0.211 0.000 2.443 149 K HA 0.594 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 -1.029 55.281 56.287 0.037 0.000 0.792 149 K CB 2.526 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 2.778 122.570 119.914 -0.203 0.000 2.407 150 V HA 0.112 4.233 4.120 0.002 0.000 0.291 150 V C -0.372 175.497 176.094 -0.374 0.000 1.018 150 V CA -0.721 61.300 62.300 -0.465 0.000 0.842 150 V CB 1.390 32.856 31.823 -0.596 0.000 0.996 150 V HN 0.857 nan 8.190 nan 0.000 0.426 151 D N 4.590 124.795 120.400 -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 -0.718 40.013 40.800 -0.115 0.000 1.041 151 D HN 0.854 nan 8.370 nan 0.000 0.422 152 N N -3.143 115.482 118.700 -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 1.408 54.406 53.050 -0.086 0.000 0.950 152 N CB -1.215 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 0.657 123.412 122.820 -0.110 0.000 2.328 153 A HA 0.538 4.859 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 51.596 52.037 -0.090 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 2.362 123.565 121.223 -0.034 0.000 2.410 154 L HA 0.170 4.511 4.340 0.002 0.000 0.273 154 L C 0.175 177.051 176.870 0.009 0.000 1.144 154 L CA 0.560 55.397 54.840 -0.004 0.000 0.863 154 L CB 0.498 42.556 42.059 -0.002 0.000 1.140 154 L HN 0.663 nan 8.230 nan 0.000 0.463 155 Q N 2.994 122.825 119.800 0.053 0.000 2.230 155 Q HA 0.516 4.857 4.340 0.002 0.000 0.248 155 Q C -0.658 175.383 176.000 0.068 0.000 0.915 155 Q CA -0.220 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 -0.880 114.845 115.700 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 58.650 58.200 0.046 0.000 0.914 156 S CB 0.980 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 3.841 112.664 108.800 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 1.239 nan 8.290 nan 0.000 0.536 158 N N -0.807 117.899 118.700 0.010 0.000 2.291 158 N HA 0.393 5.134 4.740 0.002 0.000 0.244 158 N C 0.257 175.738 175.510 -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 39.306 38.487 -0.036 0.000 1.167 158 N HN 0.641 nan 8.380 nan 0.000 0.515 159 S N -0.279 115.424 115.700 0.005 0.000 2.595 159 S HA 0.477 4.948 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 0.334 120.201 119.800 0.111 0.000 2.379 160 Q HA 0.506 4.847 4.340 0.002 0.000 0.278 160 Q C -1.542 174.542 176.000 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 0.899 nan 8.270 nan 0.000 0.413 161 E N -0.128 120.147 120.200 0.125 0.000 2.393 161 E HA 0.763 5.114 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 2.112 31.896 29.700 0.141 0.000 1.275 161 E HN 0.503 nan 8.360 nan 0.000 0.451 162 S N 0.414 116.183 115.700 0.115 0.000 2.564 162 S HA 0.678 5.149 4.470 0.002 0.000 0.274 162 S C -0.975 173.699 174.600 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 2.260 122.244 119.914 0.117 0.000 2.604 163 V HA 0.633 4.754 4.120 0.002 0.000 0.305 163 V C 0.705 176.879 176.094 0.133 0.000 1.043 163 V CA -0.567 61.819 62.300 0.143 0.000 0.888 163 V CB 1.804 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 0.370 4.721 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 -0.578 61.594 62.100 0.119 0.000 1.018 164 T CB 0.795 69.707 68.868 0.073 0.000 1.002 164 T HN 0.674 nan 8.240 nan 0.000 0.532 165 E N 0.406 120.679 120.200 0.122 0.000 2.374 165 E HA 0.084 4.436 4.350 0.002 0.000 0.260 165 E C 0.196 176.817 176.600 0.035 0.000 1.101 165 E CA -0.489 55.999 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 1.988 121.761 119.800 -0.044 0.000 2.283 166 Q HA -0.135 4.206 4.340 0.002 0.000 0.301 166 Q C -0.340 175.473 176.000 -0.312 0.000 1.063 166 Q CA 0.329 55.807 55.803 -0.543 0.000 0.952 166 Q CB 0.466 28.951 28.738 -0.421 0.000 1.166 166 Q HN 0.394 nan 8.270 nan 0.000 0.381 167 D N 1.872 122.067 120.400 -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 0.994 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 3.388 119.013 115.700 -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 -0.111 0.000 0.997 168 S CA 0.748 58.881 58.200 -0.112 0.000 0.949 168 S CB 0.211 63.368 63.200 -0.071 0.000 0.766 168 S HN 0.588 nan 8.310 nan 0.000 0.517 169 K N 0.619 120.956 120.400 -0.105 0.000 2.240 169 K HA 0.138 4.459 4.320 0.002 0.000 0.202 169 K C 1.118 177.651 176.600 -0.111 0.000 1.053 169 K CA 0.845 57.077 56.287 -0.092 0.000 0.973 169 K CB 0.056 32.515 32.500 -0.068 0.000 0.924 169 K HN 0.185 nan 8.250 nan 0.000 0.477 170 D N 0.183 120.509 120.400 -0.124 0.000 2.137 170 D HA 0.013 4.654 4.640 0.002 0.000 0.202 170 D C 0.167 176.353 176.300 -0.191 0.000 0.970 170 D CA 1.186 55.105 54.000 -0.135 0.000 0.837 170 D CB 0.298 41.022 40.800 -0.128 0.000 0.981 170 D HN 0.101 nan 8.370 nan 0.000 0.475 171 S N -1.505 114.052 115.700 -0.239 0.000 3.228 171 S HA -0.172 4.299 4.470 0.002 0.000 0.282 171 S C 0.505 174.909 174.600 -0.327 0.000 1.286 171 S CA 0.914 58.923 58.200 -0.317 0.000 1.066 171 S CB -2.204 60.781 63.200 -0.358 0.000 1.277 171 S HN 0.573 nan 8.310 nan 0.000 0.661 172 T N -1.180 113.197 114.554 -0.294 0.000 2.923 172 T HA 0.779 5.130 4.350 0.002 0.000 0.281 172 T C -0.332 174.048 174.700 -0.534 0.000 0.995 172 T CA -0.582 61.373 62.100 -0.243 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 -0.840 119.215 120.300 -0.408 0.000 2.598 173 Y HA 0.669 5.220 4.550 0.002 0.000 0.340 173 Y C 0.436 175.899 175.900 -0.728 0.000 1.038 173 Y CA -0.915 56.863 58.100 -0.537 0.000 1.100 173 Y CB 2.621 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 0.704 5.176 4.470 0.002 0.000 0.286 174 S C -1.778 172.996 174.600 0.291 0.000 1.099 174 S CA -0.772 57.487 58.200 0.098 0.000 0.913 174 S CB 1.832 65.095 63.200 0.106 0.000 1.085 174 S HN 0.560 nan 8.310 nan 0.000 0.480 175 L N 1.708 123.204 121.223 0.455 0.000 2.436 175 L HA 0.755 5.096 4.340 0.002 0.000 0.268 175 L C -0.875 176.145 176.870 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 2.573 118.396 115.700 0.204 0.000 2.449 176 S HA 0.625 5.096 4.470 0.002 0.000 0.310 176 S C -0.902 173.822 174.600 0.207 0.000 1.096 176 S CA -0.382 57.940 58.200 0.203 0.000 1.095 176 S CB 1.374 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 5.092 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 0.347 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 4.378 125.353 121.223 -0.413 0.000 2.275 179 L HA 0.575 4.916 4.340 0.002 0.000 0.288 179 L C -0.229 176.425 176.870 -0.360 0.000 1.046 179 L CA 0.281 54.688 54.840 -0.722 0.000 0.805 179 L CB 0.949 42.035 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 -0.496 174.155 174.700 -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 2.314 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 -0.338 115.393 115.700 0.052 0.000 2.584 182 S HA 0.080 4.551 4.470 0.002 0.000 0.270 182 S C 0.850 175.502 174.600 0.086 0.000 1.346 182 S CA -0.307 57.921 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 1.267 121.705 120.400 0.064 0.000 2.063 183 K HA -0.173 4.148 4.320 0.002 0.000 0.208 183 K C 2.224 178.913 176.600 0.148 0.000 1.048 183 K CA 1.418 57.770 56.287 0.108 0.000 0.928 183 K CB -0.939 31.599 32.500 0.065 0.000 0.713 183 K HN 0.777 nan 8.250 nan 0.000 0.442 184 A N 1.804 124.679 122.820 0.091 0.000 1.859 184 A HA -0.238 4.083 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 2.213 54.291 52.037 0.068 0.000 0.629 184 A CB -0.860 18.165 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 0.116 0.000 2.123 185 D HA -0.159 4.482 4.640 0.002 0.000 0.196 185 D C 1.684 178.139 176.300 0.257 0.000 0.992 185 D CA 1.536 55.634 54.000 0.163 0.000 0.833 185 D CB -0.487 40.442 40.800 0.214 0.000 0.954 185 D HN 0.558 nan 8.370 nan 0.000 0.455 186 Y N 2.208 122.602 120.300 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 0.187 0.000 1.165 186 Y CA 1.609 59.834 58.100 0.209 0.000 1.148 186 Y CB -0.130 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 0.289 120.501 120.200 0.020 0.000 2.338 187 E HA -0.160 4.191 4.350 0.002 0.000 0.197 187 E C 1.516 178.016 176.600 -0.166 0.000 1.007 187 E CA 1.035 57.370 56.400 -0.108 0.000 0.849 187 E CB -0.239 29.452 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 -0.036 176.109 176.600 -0.759 0.000 1.025 188 K CA 0.245 56.239 56.287 -0.487 0.000 1.086 188 K CB 0.155 32.318 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 0.445 175.747 175.328 -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 0.040 0.000 2.362 190 K HA 0.281 4.602 4.320 0.002 0.000 0.203 190 K C -0.458 176.152 176.600 0.016 0.000 1.198 190 K CA 0.147 56.463 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 3.347 123.179 119.914 -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 -0.390 31.358 31.823 -0.125 0.000 1.025 191 V HN 0.128 nan 8.190 nan 0.000 0.475 192 Y N 3.419 123.470 120.300 -0.416 0.000 2.353 192 Y HA 0.520 5.071 4.550 0.002 0.000 0.340 192 Y C 0.636 176.397 175.900 -0.230 0.000 0.972 192 Y CA -0.548 57.332 58.100 -0.367 0.000 1.157 192 Y CB 1.190 39.230 38.460 -0.699 0.000 1.157 192 Y HN 0.641 nan 8.280 nan 0.000 0.495 193 E N 2.071 122.316 120.200 0.075 0.000 2.266 193 E HA 0.474 4.825 4.350 0.002 0.000 0.268 193 E C -1.431 175.185 176.600 0.028 0.000 0.879 193 E CA -0.998 55.431 56.400 0.048 0.000 0.762 193 E CB 2.370 32.050 29.700 -0.033 0.000 1.199 193 E HN 0.525 nan 8.360 nan 0.000 0.422 194 c N 2.977 121.463 118.600 -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 -0.559 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 4.207 124.231 120.200 -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 4.003 123.814 119.914 -0.173 0.000 2.487 196 V HA 0.312 4.434 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 33.727 31.823 -0.196 0.000 0.991 196 V HN 0.710 nan 8.190 nan 0.000 0.427 197 T N 4.734 119.228 114.554 -0.101 0.000 2.823 197 T HA 0.624 4.975 4.350 0.002 0.000 0.279 197 T C -0.870 173.815 174.700 -0.024 0.000 0.998 197 T CA -0.339 61.724 62.100 -0.061 0.000 0.994 197 T CB 0.799 69.629 68.868 -0.064 0.000 0.960 197 T HN 0.789 nan 8.240 nan 0.000 0.448 198 H N 1.385 120.383 119.070 -0.119 0.000 3.068 198 H HA 0.191 4.749 4.556 0.002 0.000 0.342 198 H C 0.432 175.726 175.328 -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 31.608 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 4.271 4.340 0.002 0.000 0.204 199 Q C 1.368 177.410 176.000 0.069 0.000 0.981 199 Q CA 1.974 57.648 55.803 -0.216 0.000 0.856 199 Q CB -0.248 28.318 28.738 -0.286 0.000 0.902 199 Q HN 0.790 nan 8.270 nan 0.000 0.425 200 G N 0.019 109.066 108.800 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 0.157 175.151 174.900 0.156 0.000 1.152 200 G CA -0.158 45.113 45.100 0.285 0.000 0.789 200 G HN 0.166 nan 8.290 nan 0.000 0.531 201 L N 0.864 122.168 121.223 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 -0.518 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 0.790 175.386 174.600 -0.005 0.000 1.044 202 S CA 1.639 59.841 58.200 0.004 0.000 1.050 202 S CB 0.081 63.281 63.200 -0.000 0.000 0.901 202 S HN 0.815 nan 8.310 nan 0.000 0.447 203 S N -0.420 115.272 115.700 -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 56.547 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 0.238 nan 4.420 nan 0.000 0.265 204 P C -0.852 176.410 177.300 -0.064 0.000 1.193 204 P CA -0.260 62.808 63.100 -0.054 0.000 0.765 204 P CB 0.460 32.126 31.700 -0.057 0.000 0.823 205 V N 3.812 123.676 119.914 -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 0.001 62.246 62.300 -0.092 0.000 0.913 205 V CB 1.781 33.541 31.823 -0.106 0.000 0.992 205 V HN 0.500 nan 8.190 nan 0.000 0.449 206 T N 6.898 121.394 114.554 -0.097 0.000 2.824 206 T HA 0.582 4.933 4.350 0.002 0.000 0.282 206 T C -0.979 173.667 174.700 -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 2.493 122.834 120.400 -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 0.907 116.648 115.700 0.068 0.000 2.656 208 S HA 0.843 5.314 4.470 0.002 0.000 0.273 208 S C -0.978 173.770 174.600 0.247 0.000 1.168 208 S CA -0.984 57.286 58.200 0.116 0.000 0.817 208 S CB 1.187 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 -1.007 119.031 119.950 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 56.998 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 1.438 120.336 118.700 0.329 0.000 2.419 210 N HA 0.337 5.078 4.740 0.002 0.000 0.277 210 N C -0.974 174.757 175.510 0.369 0.000 1.006 210 N CA -0.870 52.311 53.050 0.219 0.000 0.923 210 N CB 1.503 40.073 38.487 0.137 0.000 1.140 210 N HN 0.713 nan 8.380 nan 0.000 0.488 211 R N 1.596 122.293 120.500 0.328 0.000 2.623 211 R HA 0.178 4.519 4.340 0.002 0.000 0.271 211 R C 0.888 177.284 176.300 0.159 0.000 1.043 211 R CA 1.113 57.386 56.100 0.288 0.000 1.083 211 R CB -0.044 30.261 30.300 0.007 0.000 0.974 211 R HN 0.811 nan 8.270 nan 0.000 0.436 212 G N 2.445 111.334 108.800 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 0.124 175.076 174.900 0.087 0.000 0.976 212 G CA 0.739 45.894 45.100 0.092 0.000 0.636 212 G HN 0.738 nan 8.290 nan 0.000 0.542 213 E N 0.193 120.462 120.200 0.113 0.000 2.415 213 E HA 0.427 4.778 4.350 0.002 0.000 0.263 213 E C 0.480 177.125 176.600 0.075 0.000 0.995 213 E CA 0.178 56.632 56.400 0.091 0.000 0.915 213 E CB 0.147 29.915 29.700 0.112 0.000 0.951 213 E HN 0.396 nan 8.360 nan 0.000 0.449 214 C N 0.000 119.332 119.300 0.054 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