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 2iqi_1_H DATA FIRST_RESID 33 DATA SEQUENCE TIYAPTVRVT PNPAWPQVSW QLLVAKPSAA RIIDSPRINV RPTPGELQVY DATA SEQUENCE HGAGWAQPAT DMLEDSVVRA FEDSGKIAAV ARXXXXXXSD YKLAIDVRRF DATA SEQUENCE ESDYAGQSLP AATIELNAKL LHSSDQRVVA SRTFTVARPS SSTDTAAVAA DATA SEQUENCE AFEQALTQVT TELVGWTLIT GQQDSQT 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 33 T HA 0.000 nan 4.350 nan 0.000 0.228 33 T C 0.000 174.457 174.700 -0.404 0.000 1.109 33 T CA 0.000 61.936 62.100 -0.273 0.000 1.349 33 T CB 0.000 68.682 68.868 -0.311 0.000 0.612 34 I N 3.869 124.213 120.570 -0.377 0.000 2.307 34 I HA 0.353 4.523 4.170 -0.000 0.000 0.289 34 I C -0.355 175.557 176.117 -0.342 0.000 1.021 34 I CA -0.889 60.244 61.300 -0.277 0.000 1.224 34 I CB 0.139 38.074 38.000 -0.109 0.000 1.376 34 I HN 0.599 nan 8.210 nan 0.000 0.470 35 Y N 4.232 124.543 120.300 0.019 0.000 2.304 35 Y HA 0.517 5.067 4.550 -0.000 0.000 0.328 35 Y C 0.732 176.776 175.900 0.240 0.000 1.123 35 Y CA -0.695 57.469 58.100 0.107 0.000 1.218 35 Y CB 1.287 39.785 38.460 0.063 0.000 1.207 35 Y HN 0.644 nan 8.280 nan 0.000 0.495 36 A N 5.240 128.261 122.820 0.334 0.000 2.943 36 A HA 0.552 4.872 4.320 -0.000 0.000 0.327 36 A C -2.614 175.084 177.584 0.190 0.000 1.141 36 A CA -1.574 50.601 52.037 0.231 0.000 0.773 36 A CB -0.346 18.731 19.000 0.129 0.000 1.143 36 A HN 0.525 nan 8.150 nan 0.000 0.463 37 P HA 0.278 nan 4.420 nan 0.000 0.269 37 P C -0.159 177.186 177.300 0.076 0.000 1.217 37 P CA 0.501 63.681 63.100 0.132 0.000 0.783 37 P CB 0.551 32.308 31.700 0.095 0.000 0.898 38 T N 1.041 115.632 114.554 0.061 0.000 2.815 38 T HA 0.377 4.727 4.350 -0.000 0.000 0.289 38 T C -0.464 174.253 174.700 0.029 0.000 1.000 38 T CA -0.473 61.651 62.100 0.040 0.000 0.958 38 T CB 0.714 69.606 68.868 0.039 0.000 0.944 38 T HN 0.012 nan 8.240 nan 0.000 0.442 39 V N 5.329 125.254 119.914 0.018 0.000 2.347 39 V HA 0.512 4.632 4.120 -0.000 0.000 0.280 39 V C 0.144 176.243 176.094 0.009 0.000 1.021 39 V CA -0.765 61.542 62.300 0.011 0.000 0.847 39 V CB 0.976 32.800 31.823 0.001 0.000 0.990 39 V HN 0.705 nan 8.190 nan 0.000 0.444 40 R N 3.748 124.254 120.500 0.010 0.000 2.476 40 R HA 0.648 4.988 4.340 -0.000 0.000 0.305 40 R C -1.489 174.818 176.300 0.012 0.000 0.965 40 R CA -0.682 55.425 56.100 0.011 0.000 0.867 40 R CB 2.446 32.752 30.300 0.011 0.000 1.176 40 R HN 0.469 nan 8.270 nan 0.000 0.447 41 V N 2.952 122.878 119.914 0.021 0.000 2.370 41 V HA 0.200 4.320 4.120 -0.000 0.000 0.283 41 V C 0.220 176.334 176.094 0.034 0.000 1.023 41 V CA -0.550 61.775 62.300 0.041 0.000 0.857 41 V CB 1.843 33.707 31.823 0.068 0.000 0.985 41 V HN 0.740 nan 8.190 nan 0.000 0.443 42 T N 7.321 121.870 114.554 -0.008 0.000 2.779 42 T HA 0.259 4.609 4.350 -0.000 0.000 0.296 42 T C -2.274 172.329 174.700 -0.161 0.000 0.938 42 T CA -0.880 61.181 62.100 -0.065 0.000 1.119 42 T CB 0.536 69.351 68.868 -0.088 0.000 0.891 42 T HN 0.451 nan 8.240 nan 0.000 0.526 43 P HA 0.053 nan 4.420 nan 0.000 0.264 43 P C -0.060 176.854 177.300 -0.644 0.000 1.183 43 P CA -0.213 62.701 63.100 -0.309 0.000 0.763 43 P CB 0.365 32.003 31.700 -0.103 0.000 0.807 44 N N 3.951 121.805 118.700 -1.410 0.000 2.419 44 N HA 0.159 4.899 4.740 -0.000 0.000 0.264 44 N C -1.701 173.415 175.510 -0.657 0.000 1.031 44 N CA -2.302 50.014 53.050 -1.223 0.000 0.951 44 N CB 0.673 37.960 38.487 -1.999 0.000 1.101 44 N HN 0.125 nan 8.380 nan 0.000 0.488 45 P HA -0.095 nan 4.420 nan 0.000 0.218 45 P C 0.250 177.492 177.300 -0.097 0.000 1.146 45 P CA 1.118 64.118 63.100 -0.167 0.000 0.813 45 P CB 0.318 31.942 31.700 -0.126 0.000 0.778 46 A N -3.258 119.489 122.820 -0.122 0.000 2.308 46 A HA 0.079 4.399 4.320 -0.000 0.000 0.217 46 A C 0.223 177.902 177.584 0.159 0.000 1.216 46 A CA -0.354 51.687 52.037 0.007 0.000 0.864 46 A CB -0.576 18.428 19.000 0.007 0.000 0.902 46 A HN 0.057 nan 8.150 nan 0.000 0.499 47 W N 1.763 123.078 121.300 0.024 0.000 2.216 47 W HA 0.336 4.996 4.660 0.000 0.000 0.326 47 W C -2.402 174.131 176.519 0.023 0.000 1.319 47 W CA -2.675 54.690 57.345 0.034 0.000 1.213 47 W CB -0.090 29.392 29.460 0.035 0.000 1.171 47 W HN 0.117 nan 8.180 nan 0.000 0.557 48 P HA -0.021 nan 4.420 nan 0.000 0.271 48 P C -0.646 176.709 177.300 0.092 0.000 1.216 48 P CA -0.221 62.958 63.100 0.131 0.000 0.776 48 P CB 0.815 32.580 31.700 0.107 0.000 0.881 49 Q N 2.524 122.353 119.800 0.049 0.000 2.307 49 Q HA 0.337 4.677 4.340 -0.000 0.000 0.261 49 Q C -0.374 175.577 176.000 -0.082 0.000 1.051 49 Q CA -0.308 55.489 55.803 -0.009 0.000 0.911 49 Q CB -0.070 28.669 28.738 0.002 0.000 1.227 49 Q HN 0.373 nan 8.270 nan 0.000 0.418 50 V N 1.304 121.085 119.914 -0.222 0.000 2.994 50 V HA 0.751 4.871 4.120 -0.000 0.000 0.318 50 V C 0.242 176.084 176.094 -0.420 0.000 1.085 50 V CA 0.087 62.152 62.300 -0.392 0.000 0.998 50 V CB 1.924 33.187 31.823 -0.934 0.000 1.063 50 V HN 0.856 nan 8.190 nan 0.000 0.447 51 S N 0.751 116.250 115.700 -0.337 0.000 2.666 51 S HA 0.213 4.683 4.470 -0.000 0.000 0.239 51 S C 0.477 175.027 174.600 -0.084 0.000 1.031 51 S CA -0.534 57.554 58.200 -0.187 0.000 1.015 51 S CB -0.169 62.998 63.200 -0.054 0.000 0.981 51 S HN 1.015 nan 8.310 nan 0.000 0.547 52 W N 1.886 123.214 121.300 0.046 0.000 2.034 52 W HA 0.522 5.182 4.660 0.000 0.000 0.357 52 W C -0.397 176.145 176.519 0.038 0.000 1.326 52 W CA -0.512 56.881 57.345 0.081 0.000 1.318 52 W CB -0.132 29.458 29.460 0.217 0.000 1.193 52 W HN 0.145 nan 8.180 nan 0.000 0.620 53 Q N 1.100 121.136 119.800 0.392 0.000 2.337 53 Q HA 0.555 4.895 4.340 -0.000 0.000 0.266 53 Q C -1.342 174.826 176.000 0.280 0.000 1.023 53 Q CA -1.172 54.748 55.803 0.196 0.000 0.829 53 Q CB 2.653 31.444 28.738 0.088 0.000 1.306 53 Q HN 0.372 nan 8.270 nan 0.000 0.449 54 L N 2.908 124.215 121.223 0.139 0.000 2.365 54 L HA 0.550 4.890 4.340 -0.000 0.000 0.273 54 L C -1.796 175.076 176.870 0.003 0.000 1.000 54 L CA -0.870 54.041 54.840 0.118 0.000 0.819 54 L CB 1.641 43.715 42.059 0.024 0.000 1.284 54 L HN 0.562 nan 8.230 nan 0.000 0.418 55 L N 5.699 126.932 121.223 0.017 0.000 2.325 55 L HA 0.666 5.006 4.340 -0.000 0.000 0.278 55 L C -1.119 175.754 176.870 0.005 0.000 1.023 55 L CA -0.310 54.530 54.840 0.001 0.000 0.811 55 L CB 1.906 43.968 42.059 0.003 0.000 1.249 55 L HN 0.402 nan 8.230 nan 0.000 0.431 56 V N 5.816 125.738 119.914 0.013 0.000 2.294 56 V HA 0.652 4.772 4.120 -0.000 0.000 0.272 56 V C 0.793 176.910 176.094 0.038 0.000 1.027 56 V CA -0.443 61.883 62.300 0.044 0.000 0.823 56 V CB 0.433 32.304 31.823 0.081 0.000 1.030 56 V HN 1.049 nan 8.190 nan 0.000 0.457 57 A N 5.992 128.836 122.820 0.040 0.000 2.492 57 A HA 0.289 4.609 4.320 -0.000 0.000 0.236 57 A C 0.651 178.250 177.584 0.025 0.000 1.078 57 A CA -0.212 51.843 52.037 0.030 0.000 0.773 57 A CB 0.163 19.183 19.000 0.033 0.000 1.023 57 A HN 0.743 nan 8.150 nan 0.000 0.504 58 K N 1.514 121.922 120.400 0.013 0.000 2.416 58 K HA 0.190 4.510 4.320 -0.000 0.000 0.283 58 K C -2.475 174.127 176.600 0.004 0.000 1.037 58 K CA -0.957 55.332 56.287 0.003 0.000 0.995 58 K CB -0.179 32.319 32.500 -0.004 0.000 0.938 58 K HN 0.406 nan 8.250 nan 0.000 0.475 59 P HA -0.037 nan 4.420 nan 0.000 0.269 59 P C -0.566 176.727 177.300 -0.011 0.000 1.215 59 P CA -0.057 63.040 63.100 -0.005 0.000 0.780 59 P CB 0.606 32.291 31.700 -0.025 0.000 0.898 60 S N 0.336 116.036 115.700 -0.001 0.000 2.513 60 S HA 0.902 5.372 4.470 -0.000 0.000 0.299 60 S C -0.914 173.687 174.600 0.001 0.000 1.087 60 S CA -0.725 57.475 58.200 -0.000 0.000 1.012 60 S CB 1.835 65.042 63.200 0.011 0.000 1.044 60 S HN 0.616 nan 8.310 nan 0.000 0.485 61 A N 1.374 124.193 122.820 -0.003 0.000 2.612 61 A HA 0.891 5.211 4.320 -0.000 0.000 0.293 61 A C -0.139 177.450 177.584 0.008 0.000 1.075 61 A CA -0.592 51.448 52.037 0.004 0.000 0.680 61 A CB 0.636 19.627 19.000 -0.016 0.000 1.279 61 A HN 1.902 nan 8.150 nan 0.000 0.411 62 A N 0.460 123.292 122.820 0.020 0.000 2.520 62 A HA 0.376 4.696 4.320 -0.000 0.000 0.235 62 A C 1.233 178.827 177.584 0.016 0.000 1.065 62 A CA 0.512 52.561 52.037 0.021 0.000 0.764 62 A CB -0.127 18.891 19.000 0.030 0.000 1.002 62 A HN 0.926 nan 8.150 nan 0.000 0.502 63 R N 1.004 121.512 120.500 0.014 0.000 2.119 63 R HA -0.212 4.128 4.340 -0.000 0.000 0.246 63 R C 1.899 178.211 176.300 0.019 0.000 1.146 63 R CA 2.064 58.171 56.100 0.012 0.000 0.962 63 R CB -0.485 29.823 30.300 0.013 0.000 0.863 63 R HN 0.855 nan 8.270 nan 0.000 0.442 64 I N 0.462 121.049 120.570 0.029 0.000 2.264 64 I HA -0.280 3.889 4.170 -0.000 0.000 0.248 64 I C 1.824 177.976 176.117 0.058 0.000 1.111 64 I CA 1.443 62.769 61.300 0.042 0.000 1.382 64 I CB 0.096 38.123 38.000 0.046 0.000 1.060 64 I HN 0.195 nan 8.210 nan 0.000 0.418 65 I N -0.024 120.578 120.570 0.052 0.000 2.500 65 I HA -0.153 4.017 4.170 -0.000 0.000 0.252 65 I C 0.901 176.995 176.117 -0.039 0.000 1.142 65 I CA 0.737 62.064 61.300 0.045 0.000 1.451 65 I CB -0.252 37.776 38.000 0.047 0.000 1.093 65 I HN 0.161 nan 8.210 nan 0.000 0.430 66 D N 1.323 121.703 120.400 -0.034 0.000 3.134 66 D HA 0.079 4.719 4.640 -0.000 0.000 0.248 66 D C -0.008 176.278 176.300 -0.025 0.000 1.273 66 D CA 0.125 54.088 54.000 -0.060 0.000 0.904 66 D CB 0.087 40.861 40.800 -0.044 0.000 1.089 66 D HN 0.075 nan 8.370 nan 0.000 0.478 67 S N -0.132 115.569 115.700 0.002 0.000 2.667 67 S HA 0.614 5.084 4.470 -0.000 0.000 0.292 67 S C -2.400 172.260 174.600 0.100 0.000 1.126 67 S CA -1.229 56.995 58.200 0.039 0.000 0.881 67 S CB 2.081 65.310 63.200 0.048 0.000 1.132 67 S HN -0.061 nan 8.310 nan 0.000 0.492 68 P HA 0.203 nan 4.420 nan 0.000 0.253 68 P C -0.093 177.282 177.300 0.126 0.000 1.260 68 P CA -0.120 63.101 63.100 0.201 0.000 0.800 68 P CB 0.008 31.784 31.700 0.126 0.000 1.162 69 R N 0.825 121.375 120.500 0.084 0.000 2.539 69 R HA 0.368 4.708 4.340 -0.000 0.000 0.275 69 R C 0.441 176.750 176.300 0.015 0.000 1.077 69 R CA -0.650 55.456 56.100 0.010 0.000 1.097 69 R CB 0.273 30.581 30.300 0.013 0.000 1.018 69 R HN 0.172 nan 8.270 nan 0.000 0.483 70 I N 3.807 124.332 120.570 -0.074 0.000 2.330 70 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 70 I C 0.048 176.253 176.117 0.147 0.000 1.001 70 I CA -0.760 60.522 61.300 -0.029 0.000 1.193 70 I CB 1.179 38.998 38.000 -0.302 0.000 1.345 70 I HN 0.252 nan 8.210 nan 0.000 0.461 71 N N 5.684 124.520 118.700 0.228 0.000 2.524 71 N HA 0.496 5.236 4.740 -0.000 0.000 0.283 71 N C -0.736 174.872 175.510 0.162 0.000 1.142 71 N CA -0.331 52.813 53.050 0.157 0.000 0.984 71 N CB 2.740 41.346 38.487 0.199 0.000 1.155 71 N HN 0.358 nan 8.380 nan 0.000 0.467 72 V N 1.054 120.971 119.914 0.006 0.000 2.851 72 V HA 0.397 4.517 4.120 -0.000 0.000 0.307 72 V C -1.097 175.002 176.094 0.008 0.000 1.129 72 V CA -0.883 61.399 62.300 -0.030 0.000 0.932 72 V CB 1.989 33.550 31.823 -0.436 0.000 1.024 72 V HN 0.703 nan 8.190 nan 0.000 0.426 73 R N 7.388 127.950 120.500 0.103 0.000 2.332 73 R HA 0.489 4.829 4.340 -0.000 0.000 0.306 73 R C -2.011 174.363 176.300 0.125 0.000 1.117 73 R CA -1.656 54.497 56.100 0.089 0.000 1.108 73 R CB 1.669 32.025 30.300 0.092 0.000 1.126 73 R HN 0.658 nan 8.270 nan 0.000 0.548 74 P HA -0.008 nan 4.420 nan 0.000 0.227 74 P C -0.366 176.854 177.300 -0.134 0.000 1.161 74 P CA 0.776 63.747 63.100 -0.214 0.000 0.788 74 P CB 0.472 32.000 31.700 -0.287 0.000 0.822 75 T N -4.982 109.543 114.554 -0.050 0.000 2.916 75 T HA 0.420 4.770 4.350 -0.000 0.000 0.305 75 T C -2.533 172.169 174.700 0.004 0.000 1.119 75 T CA -2.065 60.020 62.100 -0.025 0.000 1.008 75 T CB 1.779 70.627 68.868 -0.035 0.000 1.129 75 T HN -0.343 nan 8.240 nan 0.000 0.480 76 P HA -0.013 nan 4.420 nan 0.000 0.216 76 P C 1.588 178.897 177.300 0.016 0.000 1.150 76 P CA 1.200 64.312 63.100 0.020 0.000 0.843 76 P CB -0.208 31.502 31.700 0.017 0.000 0.787 77 G N -1.346 107.459 108.800 0.008 0.000 2.985 77 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.209 77 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.209 77 G C 0.170 175.076 174.900 0.009 0.000 1.165 77 G CA 0.023 45.129 45.100 0.009 0.000 0.776 77 G HN 0.320 nan 8.290 nan 0.000 0.541 78 E N -0.293 119.911 120.200 0.007 0.000 2.340 78 E HA 0.623 4.973 4.350 -0.000 0.000 0.273 78 E C -1.392 175.211 176.600 0.005 0.000 0.891 78 E CA -0.779 55.623 56.400 0.003 0.000 0.757 78 E CB 1.669 31.363 29.700 -0.009 0.000 1.231 78 E HN -0.041 nan 8.360 nan 0.000 0.439 79 L N 3.138 124.364 121.223 0.005 0.000 2.365 79 L HA 0.509 4.849 4.340 -0.000 0.000 0.273 79 L C -0.379 176.481 176.870 -0.017 0.000 1.000 79 L CA -0.576 54.265 54.840 0.003 0.000 0.819 79 L CB 1.973 44.046 42.059 0.024 0.000 1.284 79 L HN 0.660 nan 8.230 nan 0.000 0.418 80 Q N 1.372 121.141 119.800 -0.051 0.000 2.587 80 Q HA 0.723 5.063 4.340 -0.000 0.000 0.293 80 Q C -1.296 174.615 176.000 -0.149 0.000 1.083 80 Q CA -0.945 54.805 55.803 -0.089 0.000 0.792 80 Q CB 3.178 31.854 28.738 -0.103 0.000 1.484 80 Q HN 0.451 nan 8.270 nan 0.000 0.446 81 V N -2.010 117.761 119.914 -0.239 0.000 2.715 81 V HA 0.504 4.624 4.120 -0.000 0.000 0.310 81 V C -1.140 174.698 176.094 -0.426 0.000 1.054 81 V CA -0.999 61.138 62.300 -0.271 0.000 0.928 81 V CB 0.797 32.485 31.823 -0.225 0.000 1.007 81 V HN 0.607 nan 8.190 nan 0.000 0.437 82 Y N 1.827 121.998 120.300 -0.215 0.000 2.442 82 Y HA 0.386 4.936 4.550 -0.000 0.000 0.330 82 Y C 0.866 176.627 175.900 -0.233 0.000 1.129 82 Y CA 0.485 58.488 58.100 -0.161 0.000 1.365 82 Y CB 0.170 38.586 38.460 -0.073 0.000 1.233 82 Y HN 0.737 nan 8.280 nan 0.000 0.529 83 H N 0.397 119.566 119.070 0.166 0.000 2.562 83 H HA 0.363 4.919 4.556 -0.000 0.000 0.352 83 H C 0.827 176.206 175.328 0.083 0.000 1.125 83 H CA 0.242 56.345 56.048 0.091 0.000 1.379 83 H CB 0.858 30.654 29.762 0.057 0.000 1.464 83 H HN 0.893 nan 8.280 nan 0.000 0.563 84 G N 1.032 109.925 108.800 0.155 0.000 2.386 84 G HA2 0.010 3.970 3.960 -0.000 0.000 0.295 84 G HA3 0.010 3.970 3.960 -0.000 0.000 0.295 84 G C -0.315 174.612 174.900 0.045 0.000 0.979 84 G CA 0.543 45.689 45.100 0.076 0.000 1.193 84 G HN 0.872 nan 8.290 nan 0.000 0.508 85 A N -1.009 121.825 122.820 0.023 0.000 2.547 85 A HA 0.978 5.298 4.320 -0.000 0.000 0.298 85 A C 0.210 177.746 177.584 -0.080 0.000 1.062 85 A CA 0.400 52.434 52.037 -0.005 0.000 0.748 85 A CB 1.139 20.177 19.000 0.064 0.000 1.288 85 A HN 2.071 nan 8.150 nan 0.000 0.396 86 G N -0.114 108.610 108.800 -0.126 0.000 2.727 86 G HA2 0.640 4.600 3.960 -0.000 0.000 0.289 86 G HA3 0.640 4.600 3.960 -0.000 0.000 0.289 86 G C -1.354 173.455 174.900 -0.153 0.000 1.418 86 G CA -0.714 44.271 45.100 -0.191 0.000 0.818 86 G HN 0.724 nan 8.290 nan 0.000 0.486 87 W N -0.712 120.616 121.300 0.046 0.000 2.436 87 W HA 0.514 5.174 4.660 -0.000 0.000 0.347 87 W C 1.103 177.625 176.519 0.004 0.000 1.136 87 W CA -0.334 57.031 57.345 0.032 0.000 1.286 87 W CB 2.063 31.511 29.460 -0.021 0.000 1.253 87 W HN 0.632 nan 8.180 nan 0.000 0.617 88 A N 1.045 124.033 122.820 0.281 0.000 2.239 88 A HA -0.013 4.307 4.320 -0.000 0.000 0.209 88 A C 0.356 178.000 177.584 0.100 0.000 1.171 88 A CA 1.059 53.177 52.037 0.135 0.000 0.768 88 A CB -0.197 18.865 19.000 0.104 0.000 0.790 88 A HN 0.643 nan 8.150 nan 0.000 0.478 89 Q N -1.156 118.720 119.800 0.127 0.000 2.616 89 Q HA 0.236 4.576 4.340 -0.000 0.000 0.254 89 Q C -3.138 172.866 176.000 0.007 0.000 0.975 89 Q CA -1.638 54.189 55.803 0.040 0.000 0.976 89 Q CB 1.844 30.581 28.738 -0.002 0.000 1.594 89 Q HN 0.017 nan 8.270 nan 0.000 0.425 90 P HA -0.017 nan 4.420 nan 0.000 0.266 90 P C -0.196 176.935 177.300 -0.282 0.000 1.193 90 P CA 0.571 63.619 63.100 -0.086 0.000 0.770 90 P CB 0.622 32.278 31.700 -0.074 0.000 0.836 91 A N 2.782 125.321 122.820 -0.468 0.000 1.908 91 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 91 A C 1.989 179.168 177.584 -0.676 0.000 1.181 91 A CA 2.635 54.099 52.037 -0.955 0.000 0.627 91 A CB -2.089 15.993 19.000 -1.529 0.000 0.818 91 A HN 0.645 nan 8.150 nan 0.000 0.445 92 T N -1.967 112.339 114.554 -0.414 0.000 2.759 92 T HA -0.160 4.190 4.350 -0.000 0.000 0.269 92 T C 1.270 175.859 174.700 -0.184 0.000 1.042 92 T CA 1.654 63.605 62.100 -0.247 0.000 1.140 92 T CB -0.467 68.311 68.868 -0.150 0.000 0.864 92 T HN 0.392 nan 8.240 nan 0.000 0.455 93 D N 0.826 121.120 120.400 -0.177 0.000 2.194 93 D HA 0.163 4.803 4.640 -0.000 0.000 0.204 93 D C 2.087 178.305 176.300 -0.136 0.000 0.964 93 D CA 0.657 54.584 54.000 -0.122 0.000 0.846 93 D CB -0.337 40.409 40.800 -0.090 0.000 0.962 93 D HN 0.405 nan 8.370 nan 0.000 0.490 94 M N -0.262 119.208 119.600 -0.216 0.000 2.159 94 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 94 M C 1.998 178.217 176.300 -0.136 0.000 1.063 94 M CA 0.918 56.098 55.300 -0.200 0.000 1.110 94 M CB -0.068 32.334 32.600 -0.331 0.000 1.374 94 M HN 0.032 nan 8.290 nan 0.000 0.411 95 L N 0.239 121.372 121.223 -0.150 0.000 2.044 95 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 95 L C 2.394 179.235 176.870 -0.048 0.000 1.075 95 L CA 1.666 56.460 54.840 -0.076 0.000 0.747 95 L CB -0.492 41.524 42.059 -0.072 0.000 0.903 95 L HN 0.253 nan 8.230 nan 0.000 0.435 96 E N -0.211 119.958 120.200 -0.051 0.000 2.068 96 E HA -0.333 4.017 4.350 -0.000 0.000 0.207 96 E C 1.711 178.310 176.600 -0.001 0.000 1.032 96 E CA 2.329 58.720 56.400 -0.016 0.000 0.839 96 E CB -0.099 29.588 29.700 -0.022 0.000 0.758 96 E HN 0.569 nan 8.360 nan 0.000 0.457 97 D N -0.564 119.824 120.400 -0.019 0.000 2.117 97 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 97 D C 2.128 178.427 176.300 -0.002 0.000 0.987 97 D CA 1.235 55.232 54.000 -0.006 0.000 0.829 97 D CB -0.218 40.571 40.800 -0.017 0.000 0.961 97 D HN 0.008 nan 8.370 nan 0.000 0.460 98 S N -0.523 115.166 115.700 -0.018 0.000 2.359 98 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 98 S C 2.187 176.766 174.600 -0.035 0.000 1.035 98 S CA 0.690 58.876 58.200 -0.024 0.000 1.018 98 S CB -0.297 62.884 63.200 -0.033 0.000 0.876 98 S HN 0.075 nan 8.310 nan 0.000 0.448 99 V N 1.256 121.154 119.914 -0.026 0.000 2.270 99 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 99 V C 2.329 178.464 176.094 0.068 0.000 1.043 99 V CA 1.524 63.800 62.300 -0.040 0.000 1.014 99 V CB -0.731 31.113 31.823 0.035 0.000 0.645 99 V HN 0.329 nan 8.190 nan 0.000 0.447 100 V N -0.058 119.943 119.914 0.145 0.000 2.255 100 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 100 V C 2.570 178.757 176.094 0.154 0.000 1.051 100 V CA 2.330 64.751 62.300 0.202 0.000 1.018 100 V CB -0.824 31.066 31.823 0.112 0.000 0.641 100 V HN 0.465 nan 8.190 nan 0.000 0.445 101 R N -0.065 120.479 120.500 0.074 0.000 2.096 101 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 101 R C 2.411 178.735 176.300 0.039 0.000 1.127 101 R CA 1.424 57.554 56.100 0.051 0.000 0.968 101 R CB -0.588 29.728 30.300 0.027 0.000 0.861 101 R HN 0.557 nan 8.270 nan 0.000 0.440 102 A N 0.606 123.416 122.820 -0.016 0.000 1.902 102 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 102 A C 1.818 179.358 177.584 -0.074 0.000 1.181 102 A CA 1.150 53.145 52.037 -0.071 0.000 0.623 102 A CB -0.539 18.359 19.000 -0.170 0.000 0.818 102 A HN 0.169 nan 8.150 nan 0.000 0.443 103 F N 0.296 120.249 119.950 0.004 0.000 2.075 103 F HA -0.144 4.383 4.527 0.000 0.000 0.297 103 F C 2.411 178.212 175.800 0.002 0.000 1.113 103 F CA 1.757 59.747 58.000 -0.018 0.000 1.218 103 F CB -0.824 38.155 39.000 -0.035 0.000 0.984 103 F HN 0.310 nan 8.300 nan 0.000 0.472 104 E N -0.168 120.155 120.200 0.204 0.000 2.070 104 E HA -0.245 4.105 4.350 -0.000 0.000 0.197 104 E C 1.593 178.247 176.600 0.089 0.000 1.004 104 E CA 1.660 58.127 56.400 0.113 0.000 0.805 104 E CB -0.230 29.519 29.700 0.081 0.000 0.744 104 E HN 0.352 nan 8.360 nan 0.000 0.451 105 D N -0.633 119.817 120.400 0.085 0.000 2.347 105 D HA -0.051 4.589 4.640 -0.000 0.000 0.213 105 D C 1.987 178.343 176.300 0.094 0.000 0.985 105 D CA 0.755 54.797 54.000 0.070 0.000 0.879 105 D CB 0.021 40.854 40.800 0.054 0.000 0.919 105 D HN 0.121 nan 8.370 nan 0.000 0.526 106 S N -0.700 115.085 115.700 0.143 0.000 2.406 106 S HA 0.078 4.548 4.470 -0.000 0.000 0.228 106 S C 1.949 176.649 174.600 0.166 0.000 1.020 106 S CA 1.271 59.606 58.200 0.225 0.000 0.965 106 S CB 0.102 63.520 63.200 0.363 0.000 0.798 106 S HN 0.278 nan 8.310 nan 0.000 0.488 107 G N 1.518 110.386 108.800 0.114 0.000 2.241 107 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.244 107 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.244 107 G C 0.926 175.864 174.900 0.063 0.000 0.998 107 G CA 0.400 45.542 45.100 0.071 0.000 0.621 107 G HN 0.457 nan 8.290 nan 0.000 0.519 108 K N -0.137 120.327 120.400 0.106 0.000 2.418 108 K HA 0.376 4.696 4.320 -0.000 0.000 0.195 108 K C 0.835 177.400 176.600 -0.059 0.000 1.035 108 K CA 0.525 56.852 56.287 0.066 0.000 1.003 108 K CB 0.680 33.284 32.500 0.174 0.000 0.793 108 K HN 0.675 nan 8.250 nan 0.000 0.494 109 I N -0.773 119.763 120.570 -0.057 0.000 2.534 109 I HA 0.194 4.364 4.170 -0.000 0.000 0.286 109 I C 0.598 176.651 176.117 -0.107 0.000 1.094 109 I CA -0.325 60.872 61.300 -0.171 0.000 1.055 109 I CB 1.809 39.637 38.000 -0.287 0.000 1.225 109 I HN -0.067 nan 8.210 nan 0.000 0.435 110 A N 5.632 128.381 122.820 -0.119 0.000 1.972 110 A HA 0.272 4.592 4.320 -0.000 0.000 0.219 110 A C 1.109 178.655 177.584 -0.062 0.000 1.169 110 A CA 1.493 53.487 52.037 -0.072 0.000 0.635 110 A CB -0.220 18.739 19.000 -0.067 0.000 0.810 110 A HN 0.984 nan 8.150 nan 0.000 0.446 111 A N -0.133 122.633 122.820 -0.090 0.000 2.702 111 A HA 0.572 4.892 4.320 -0.000 0.000 0.305 111 A C -0.748 176.792 177.584 -0.073 0.000 1.213 111 A CA -0.377 51.623 52.037 -0.061 0.000 0.745 111 A CB 0.729 19.704 19.000 -0.041 0.000 1.161 111 A HN 0.497 nan 8.150 nan 0.000 0.445 112 V N 0.269 120.148 119.914 -0.059 0.000 2.735 112 V HA 0.987 5.107 4.120 -0.000 0.000 0.310 112 V C 0.340 176.419 176.094 -0.025 0.000 1.061 112 V CA -0.080 62.177 62.300 -0.073 0.000 0.913 112 V CB 1.139 32.916 31.823 -0.076 0.000 1.005 112 V HN 1.491 nan 8.190 nan 0.000 0.428 113 A N 3.987 126.796 122.820 -0.020 0.000 2.524 113 A HA 0.974 5.294 4.320 -0.000 0.000 0.303 113 A C -0.930 176.657 177.584 0.005 0.000 1.195 113 A CA -0.979 51.057 52.037 -0.001 0.000 0.651 113 A CB 1.795 20.793 19.000 -0.003 0.000 1.323 113 A HN 0.826 nan 8.150 nan 0.000 0.479 122 D N 2.230 122.601 120.400 -0.049 0.000 2.162 122 D HA 0.109 4.749 4.640 -0.000 0.000 0.205 122 D C -0.056 175.941 176.300 -0.505 0.000 0.964 122 D CA 1.333 55.188 54.000 -0.242 0.000 0.847 122 D CB 0.194 40.962 40.800 -0.053 0.000 0.988 122 D HN 0.588 nan 8.370 nan 0.000 0.480 123 Y N -0.140 120.110 120.300 -0.083 0.000 2.536 123 Y HA 0.352 4.902 4.550 -0.000 0.000 0.347 123 Y C 0.221 176.075 175.900 -0.077 0.000 1.000 123 Y CA -0.987 57.030 58.100 -0.137 0.000 1.051 123 Y CB 2.146 40.422 38.460 -0.305 0.000 1.259 123 Y HN -0.424 nan 8.280 nan 0.000 0.468 124 K N 2.677 123.132 120.400 0.090 0.000 2.358 124 K HA 0.500 4.820 4.320 -0.000 0.000 0.260 124 K C -1.928 174.724 176.600 0.087 0.000 0.956 124 K CA -0.865 55.457 56.287 0.059 0.000 0.834 124 K CB 1.249 33.764 32.500 0.025 0.000 1.102 124 K HN 0.634 nan 8.250 nan 0.000 0.431 125 L N 3.930 125.205 121.223 0.087 0.000 2.264 125 L HA 0.516 4.856 4.340 -0.000 0.000 0.289 125 L C -1.141 175.800 176.870 0.118 0.000 1.044 125 L CA 0.073 54.993 54.840 0.133 0.000 0.807 125 L CB 1.101 43.257 42.059 0.161 0.000 1.192 125 L HN 0.696 nan 8.230 nan 0.000 0.425 126 A N 6.855 129.754 122.820 0.132 0.000 2.319 126 A HA 0.768 5.088 4.320 -0.000 0.000 0.310 126 A C -0.825 176.820 177.584 0.100 0.000 1.152 126 A CA -0.413 51.682 52.037 0.098 0.000 0.783 126 A CB 0.409 19.457 19.000 0.081 0.000 1.184 126 A HN 0.680 nan 8.150 nan 0.000 0.474 127 I N 1.783 122.397 120.570 0.073 0.000 2.433 127 I HA 0.322 4.492 4.170 -0.000 0.000 0.292 127 I C -0.846 175.298 176.117 0.046 0.000 1.001 127 I CA -0.430 60.907 61.300 0.062 0.000 1.119 127 I CB 2.197 40.223 38.000 0.043 0.000 1.289 127 I HN 0.679 nan 8.210 nan 0.000 0.438 128 D N 5.626 126.056 120.400 0.050 0.000 2.344 128 D HA 0.397 5.037 4.640 -0.000 0.000 0.239 128 D C -0.946 175.385 176.300 0.051 0.000 1.064 128 D CA -0.303 53.723 54.000 0.043 0.000 0.829 128 D CB 1.632 42.457 40.800 0.042 0.000 1.129 128 D HN 0.115 nan 8.370 nan 0.000 0.506 129 V N 5.872 125.814 119.914 0.048 0.000 2.432 129 V HA 0.316 4.436 4.120 -0.000 0.000 0.271 129 V C 1.467 177.612 176.094 0.086 0.000 1.046 129 V CA -0.179 62.167 62.300 0.077 0.000 0.945 129 V CB 1.177 33.036 31.823 0.061 0.000 0.992 129 V HN 0.593 nan 8.190 nan 0.000 0.471 130 R N 3.098 123.659 120.500 0.102 0.000 2.087 130 R HA 0.323 4.663 4.340 -0.000 0.000 0.213 130 R C 0.410 176.775 176.300 0.108 0.000 1.137 130 R CA 0.288 56.440 56.100 0.086 0.000 1.022 130 R CB 0.355 30.695 30.300 0.068 0.000 0.920 130 R HN 0.531 nan 8.270 nan 0.000 0.451 131 R N 0.038 120.619 120.500 0.135 0.000 2.740 131 R HA 0.345 4.685 4.340 -0.000 0.000 0.282 131 R C -1.505 174.960 176.300 0.274 0.000 0.969 131 R CA -0.571 55.629 56.100 0.167 0.000 0.918 131 R CB 2.059 32.425 30.300 0.111 0.000 1.175 131 R HN -0.021 nan 8.270 nan 0.000 0.464 132 F N 2.890 122.930 119.950 0.149 0.000 3.167 132 F HA 0.183 4.710 4.527 -0.000 0.000 0.389 132 F C -0.972 175.047 175.800 0.366 0.000 1.233 132 F CA -0.192 57.944 58.000 0.227 0.000 1.238 132 F CB 0.684 39.755 39.000 0.118 0.000 1.971 132 F HN 0.569 nan 8.300 nan 0.000 0.651 133 E N 0.874 121.319 120.200 0.407 0.000 2.412 133 E HA 0.402 4.752 4.350 -0.000 0.000 0.279 133 E C -1.655 175.134 176.600 0.315 0.000 0.984 133 E CA -1.091 55.584 56.400 0.459 0.000 0.788 133 E CB 1.816 31.668 29.700 0.254 0.000 1.277 133 E HN 0.166 nan 8.360 nan 0.000 0.455 134 S N 1.433 117.332 115.700 0.331 0.000 2.399 134 S HA 0.183 4.653 4.470 -0.000 0.000 0.301 134 S C -0.929 173.696 174.600 0.041 0.000 1.093 134 S CA -0.566 57.681 58.200 0.079 0.000 1.077 134 S CB 0.311 63.689 63.200 0.296 0.000 0.980 134 S HN 0.487 nan 8.310 nan 0.000 0.494 135 D N 3.848 124.216 120.400 -0.053 0.000 2.280 135 D HA 0.257 4.897 4.640 -0.000 0.000 0.236 135 D C 0.214 176.493 176.300 -0.035 0.000 1.082 135 D CA -0.495 53.507 54.000 0.004 0.000 0.834 135 D CB 0.590 41.385 40.800 -0.009 0.000 1.100 135 D HN 0.623 nan 8.370 nan 0.000 0.486 136 Y N 3.179 123.472 120.300 -0.012 0.000 2.395 136 Y HA 0.092 4.642 4.550 -0.000 0.000 0.293 136 Y C 1.979 177.871 175.900 -0.014 0.000 1.123 136 Y CA 0.945 59.038 58.100 -0.011 0.000 1.227 136 Y CB 0.002 38.458 38.460 -0.007 0.000 1.012 136 Y HN 0.668 nan 8.280 nan 0.000 0.552 137 A N 0.488 123.380 122.820 0.119 0.000 2.624 137 A HA -0.162 4.158 4.320 -0.000 0.000 0.302 137 A C 1.761 179.380 177.584 0.058 0.000 1.504 137 A CA 1.234 53.306 52.037 0.058 0.000 0.804 137 A CB -2.042 16.967 19.000 0.015 0.000 1.020 137 A HN 1.278 nan 8.150 nan 0.000 0.444 138 G N -2.828 106.020 108.800 0.081 0.000 2.184 138 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 138 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 138 G C 0.197 175.138 174.900 0.067 0.000 0.975 138 G CA 1.067 46.202 45.100 0.058 0.000 0.642 138 G HN 1.117 nan 8.290 nan 0.000 0.536 139 Q N -0.503 119.353 119.800 0.094 0.000 2.207 139 Q HA 0.637 4.977 4.340 -0.000 0.000 0.237 139 Q C 1.272 177.359 176.000 0.145 0.000 0.998 139 Q CA 0.151 56.002 55.803 0.079 0.000 0.951 139 Q CB 1.439 30.194 28.738 0.029 0.000 1.213 139 Q HN 0.154 nan 8.270 nan 0.000 0.499 140 S N -0.565 115.196 115.700 0.101 0.000 2.456 140 S HA 0.227 4.697 4.470 -0.000 0.000 0.224 140 S C 0.429 175.119 174.600 0.150 0.000 1.035 140 S CA 0.144 58.424 58.200 0.134 0.000 0.940 140 S CB 0.363 63.605 63.200 0.071 0.000 0.799 140 S HN 0.371 nan 8.310 nan 0.000 0.508 141 L N 2.859 124.094 121.223 0.021 0.000 2.365 141 L HA 0.567 4.907 4.340 -0.000 0.000 0.273 141 L C -2.385 174.326 176.870 -0.265 0.000 1.000 141 L CA -2.257 52.519 54.840 -0.107 0.000 0.819 141 L CB 2.219 44.233 42.059 -0.074 0.000 1.284 141 L HN 0.104 nan 8.230 nan 0.000 0.418 142 P HA 0.424 nan 4.420 nan 0.000 0.281 142 P C -1.485 175.621 177.300 -0.324 0.000 1.281 142 P CA -0.656 62.109 63.100 -0.558 0.000 0.811 142 P CB 1.752 32.889 31.700 -0.938 0.000 1.154 143 A N 0.336 122.990 122.820 -0.276 0.000 2.319 143 A HA 0.639 4.959 4.320 -0.000 0.000 0.310 143 A C 0.018 177.392 177.584 -0.350 0.000 1.152 143 A CA -0.837 51.047 52.037 -0.255 0.000 0.783 143 A CB 0.521 19.413 19.000 -0.180 0.000 1.184 143 A HN 0.575 nan 8.150 nan 0.000 0.474 144 A N 2.568 125.080 122.820 -0.514 0.000 2.524 144 A HA 0.540 4.860 4.320 -0.000 0.000 0.250 144 A C 0.408 177.625 177.584 -0.612 0.000 1.078 144 A CA 0.553 52.011 52.037 -0.966 0.000 0.761 144 A CB -0.332 17.872 19.000 -1.327 0.000 1.012 144 A HN 0.797 nan 8.150 nan 0.000 0.500 145 T N 3.514 117.778 114.554 -0.483 0.000 2.840 145 T HA 0.549 4.899 4.350 -0.000 0.000 0.287 145 T C -0.445 174.153 174.700 -0.169 0.000 0.991 145 T CA -0.026 61.936 62.100 -0.229 0.000 0.964 145 T CB 0.629 69.427 68.868 -0.116 0.000 0.954 145 T HN 0.464 nan 8.240 nan 0.000 0.438 146 I N 2.890 123.380 120.570 -0.134 0.000 2.410 146 I HA 0.433 4.603 4.170 -0.000 0.000 0.286 146 I C 0.011 176.145 176.117 0.029 0.000 1.009 146 I CA -0.719 60.547 61.300 -0.057 0.000 1.111 146 I CB 1.814 39.767 38.000 -0.079 0.000 1.262 146 I HN 0.566 nan 8.210 nan 0.000 0.443 147 E N 8.052 128.298 120.200 0.078 0.000 2.176 147 E HA 0.668 5.018 4.350 -0.000 0.000 0.267 147 E C -1.644 175.021 176.600 0.108 0.000 0.893 147 E CA -0.685 55.764 56.400 0.081 0.000 0.761 147 E CB 1.597 31.332 29.700 0.059 0.000 1.133 147 E HN 0.554 nan 8.360 nan 0.000 0.409 148 L N 1.722 123.016 121.223 0.119 0.000 2.403 148 L HA 0.660 5.000 4.340 -0.000 0.000 0.253 148 L C -1.159 175.791 176.870 0.133 0.000 1.045 148 L CA -0.974 53.935 54.840 0.116 0.000 0.845 148 L CB 1.725 43.844 42.059 0.100 0.000 1.447 148 L HN 0.445 nan 8.230 nan 0.000 0.411 149 N N 0.542 119.302 118.700 0.100 0.000 2.346 149 N HA 0.750 5.490 4.740 -0.000 0.000 0.289 149 N C -1.653 173.910 175.510 0.087 0.000 1.027 149 N CA -0.138 52.956 53.050 0.073 0.000 0.864 149 N CB 2.385 40.888 38.487 0.027 0.000 1.370 149 N HN 1.130 nan 8.380 nan 0.000 0.481 150 A N 3.153 126.027 122.820 0.089 0.000 2.324 150 A HA 0.596 4.916 4.320 -0.000 0.000 0.330 150 A C -0.540 177.157 177.584 0.189 0.000 1.165 150 A CA -0.560 51.550 52.037 0.123 0.000 0.813 150 A CB 0.937 20.015 19.000 0.131 0.000 1.197 150 A HN 0.677 nan 8.150 nan 0.000 0.484 151 K N 0.992 121.544 120.400 0.253 0.000 2.324 151 K HA 0.514 4.834 4.320 -0.000 0.000 0.253 151 K C -1.644 175.146 176.600 0.318 0.000 0.932 151 K CA -0.702 55.761 56.287 0.292 0.000 0.799 151 K CB 2.244 34.846 32.500 0.169 0.000 1.154 151 K HN 0.477 nan 8.250 nan 0.000 0.425 152 L N 4.732 126.139 121.223 0.306 0.000 2.265 152 L HA 0.368 4.708 4.340 -0.000 0.000 0.289 152 L C -1.145 175.798 176.870 0.122 0.000 1.033 152 L CA -0.285 54.634 54.840 0.133 0.000 0.814 152 L CB 0.538 42.535 42.059 -0.103 0.000 1.203 152 L HN 0.488 nan 8.230 nan 0.000 0.423 153 L N 4.149 125.448 121.223 0.126 0.000 2.325 153 L HA 0.359 4.699 4.340 -0.000 0.000 0.279 153 L C -0.524 176.421 176.870 0.126 0.000 1.054 153 L CA -0.942 53.962 54.840 0.105 0.000 0.804 153 L CB 1.262 43.355 42.059 0.056 0.000 1.200 153 L HN 0.577 nan 8.230 nan 0.000 0.436 154 H N 0.603 119.647 119.070 -0.044 0.000 2.562 154 H HA 0.168 4.724 4.556 -0.000 0.000 0.314 154 H C 0.728 175.939 175.328 -0.195 0.000 1.079 154 H CA -0.087 55.807 56.048 -0.256 0.000 1.349 154 H CB 1.428 31.042 29.762 -0.247 0.000 1.432 154 H HN 0.605 nan 8.280 nan 0.000 0.479 155 S N 2.187 117.550 115.700 -0.562 0.000 2.368 155 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 155 S C 2.043 176.479 174.600 -0.275 0.000 1.029 155 S CA 1.336 59.333 58.200 -0.338 0.000 0.988 155 S CB -0.101 62.917 63.200 -0.304 0.000 0.838 155 S HN 0.766 nan 8.310 nan 0.000 0.462 156 S N 2.464 117.939 115.700 -0.375 0.000 2.382 156 S HA -0.147 4.323 4.470 -0.000 0.000 0.228 156 S C 1.116 175.667 174.600 -0.082 0.000 1.027 156 S CA 1.447 59.535 58.200 -0.188 0.000 0.991 156 S CB -0.578 62.526 63.200 -0.160 0.000 0.823 156 S HN 0.823 nan 8.310 nan 0.000 0.469 157 D N 0.460 120.843 120.400 -0.028 0.000 2.395 157 D HA 0.120 4.760 4.640 -0.000 0.000 0.213 157 D C -0.311 175.993 176.300 0.008 0.000 1.110 157 D CA -0.328 53.681 54.000 0.016 0.000 0.835 157 D CB -0.673 40.161 40.800 0.057 0.000 0.965 157 D HN 0.282 nan 8.370 nan 0.000 0.505 158 Q N 0.568 120.359 119.800 -0.016 0.000 2.426 158 Q HA -0.296 4.044 4.340 -0.000 0.000 0.359 158 Q C -0.396 175.616 176.000 0.020 0.000 1.381 158 Q CA 0.513 56.313 55.803 -0.006 0.000 1.060 158 Q CB -1.511 27.222 28.738 -0.008 0.000 1.253 158 Q HN 0.578 nan 8.270 nan 0.000 0.363 159 R N -0.116 120.410 120.500 0.043 0.000 2.439 159 R HA 0.444 4.784 4.340 -0.000 0.000 0.310 159 R C -0.605 175.732 176.300 0.062 0.000 0.955 159 R CA -0.676 55.452 56.100 0.047 0.000 0.853 159 R CB 1.358 31.680 30.300 0.038 0.000 1.171 159 R HN 0.069 nan 8.270 nan 0.000 0.449 160 V N 5.475 125.421 119.914 0.054 0.000 2.540 160 V HA -0.050 4.070 4.120 -0.000 0.000 0.297 160 V C 1.503 177.631 176.094 0.057 0.000 1.024 160 V CA 0.039 62.380 62.300 0.068 0.000 1.105 160 V CB 1.043 32.906 31.823 0.068 0.000 0.938 160 V HN 0.714 nan 8.190 nan 0.000 0.482 161 V N 4.212 124.161 119.914 0.058 0.000 2.251 161 V HA 0.203 4.323 4.120 -0.000 0.000 0.237 161 V C 1.002 177.102 176.094 0.011 0.000 1.040 161 V CA 1.927 64.231 62.300 0.007 0.000 1.005 161 V CB -0.280 31.515 31.823 -0.046 0.000 0.645 161 V HN 1.023 nan 8.190 nan 0.000 0.458 162 A N -1.411 121.436 122.820 0.045 0.000 2.525 162 A HA 0.831 5.151 4.320 -0.000 0.000 0.291 162 A C -0.661 177.146 177.584 0.371 0.000 1.268 162 A CA 0.101 52.241 52.037 0.172 0.000 0.712 162 A CB 1.866 20.973 19.000 0.178 0.000 1.320 162 A HN 0.298 nan 8.150 nan 0.000 0.456 163 S N -0.787 115.191 115.700 0.462 0.000 2.548 163 S HA 0.653 5.123 4.470 -0.000 0.000 0.278 163 S C -1.382 173.259 174.600 0.069 0.000 1.150 163 S CA -0.565 57.813 58.200 0.298 0.000 0.907 163 S CB 1.146 64.436 63.200 0.150 0.000 1.108 163 S HN 1.011 nan 8.310 nan 0.000 0.459 164 R N 2.252 122.606 120.500 -0.244 0.000 2.566 164 R HA 0.428 4.768 4.340 -0.000 0.000 0.271 164 R C -1.439 174.552 176.300 -0.515 0.000 1.071 164 R CA -0.424 55.355 56.100 -0.535 0.000 0.915 164 R CB 1.856 31.508 30.300 -1.081 0.000 1.228 164 R HN 0.646 nan 8.270 nan 0.000 0.449 165 T N 4.621 118.914 114.554 -0.435 0.000 2.761 165 T HA 0.353 4.703 4.350 -0.000 0.000 0.296 165 T C -0.643 173.754 174.700 -0.505 0.000 0.934 165 T CA 0.270 62.195 62.100 -0.291 0.000 1.091 165 T CB -0.072 68.696 68.868 -0.166 0.000 0.896 165 T HN 0.209 nan 8.240 nan 0.000 0.515 166 F N 1.875 121.731 119.950 -0.158 0.000 2.436 166 F HA 0.449 4.976 4.527 -0.000 0.000 0.340 166 F C 0.946 176.702 175.800 -0.073 0.000 1.113 166 F CA -0.898 57.027 58.000 -0.124 0.000 1.022 166 F CB 1.603 40.523 39.000 -0.132 0.000 1.128 166 F HN 0.323 nan 8.300 nan 0.000 0.466 167 T N 3.195 117.803 114.554 0.090 0.000 2.809 167 T HA 0.578 4.928 4.350 -0.000 0.000 0.284 167 T C -0.863 173.858 174.700 0.035 0.000 0.992 167 T CA -0.626 61.502 62.100 0.046 0.000 0.957 167 T CB 1.527 70.397 68.868 0.004 0.000 0.942 167 T HN 0.270 nan 8.240 nan 0.000 0.439 168 V N 2.710 122.632 119.914 0.013 0.000 2.443 168 V HA 0.769 4.889 4.120 -0.000 0.000 0.293 168 V C -0.201 175.854 176.094 -0.066 0.000 1.021 168 V CA -0.863 61.426 62.300 -0.018 0.000 0.848 168 V CB 1.469 33.282 31.823 -0.016 0.000 0.998 168 V HN 1.071 nan 8.190 nan 0.000 0.424 169 A N 6.314 129.091 122.820 -0.073 0.000 2.303 169 A HA 0.926 5.246 4.320 -0.000 0.000 0.320 169 A C -0.386 177.128 177.584 -0.117 0.000 1.192 169 A CA -0.733 51.237 52.037 -0.112 0.000 0.821 169 A CB 0.985 19.930 19.000 -0.092 0.000 1.188 169 A HN 0.635 nan 8.150 nan 0.000 0.492 170 R N 3.015 123.417 120.500 -0.165 0.000 2.513 170 R HA 0.472 4.812 4.340 -0.000 0.000 0.301 170 R C -3.131 173.067 176.300 -0.171 0.000 0.968 170 R CA -2.032 53.981 56.100 -0.145 0.000 0.872 170 R CB 2.227 32.445 30.300 -0.137 0.000 1.177 170 R HN 0.559 nan 8.270 nan 0.000 0.444 171 P HA 0.077 nan 4.420 nan 0.000 0.280 171 P C -0.072 177.145 177.300 -0.139 0.000 1.244 171 P CA -0.219 62.797 63.100 -0.139 0.000 0.784 171 P CB 1.211 32.851 31.700 -0.101 0.000 0.913 172 S N 1.490 117.092 115.700 -0.164 0.000 2.585 172 S HA 0.128 4.598 4.470 -0.000 0.000 0.273 172 S C 1.526 176.065 174.600 -0.103 0.000 1.339 172 S CA -0.078 58.036 58.200 -0.144 0.000 1.028 172 S CB 0.069 63.165 63.200 -0.173 0.000 0.906 172 S HN 0.491 nan 8.310 nan 0.000 0.528 173 S N 2.303 117.955 115.700 -0.080 0.000 2.478 173 S HA 0.164 4.634 4.470 -0.000 0.000 0.222 173 S C 0.774 175.346 174.600 -0.047 0.000 1.008 173 S CA 0.288 58.455 58.200 -0.056 0.000 0.928 173 S CB -0.326 62.849 63.200 -0.042 0.000 0.781 173 S HN 0.882 nan 8.310 nan 0.000 0.518 174 S N -0.596 115.071 115.700 -0.054 0.000 2.794 174 S HA 0.509 4.979 4.470 -0.000 0.000 0.299 174 S C 0.412 174.989 174.600 -0.039 0.000 1.179 174 S CA -0.253 57.927 58.200 -0.034 0.000 0.838 174 S CB 0.833 64.022 63.200 -0.018 0.000 1.206 174 S HN -0.067 nan 8.310 nan 0.000 0.523 175 T N 1.162 115.718 114.554 0.003 0.000 3.067 175 T HA 0.143 4.493 4.350 -0.000 0.000 0.261 175 T C -0.216 174.502 174.700 0.029 0.000 1.110 175 T CA 0.614 62.744 62.100 0.050 0.000 1.113 175 T CB -0.679 68.257 68.868 0.113 0.000 0.917 175 T HN 0.522 nan 8.240 nan 0.000 0.499 176 D N 1.810 122.200 120.400 -0.017 0.000 2.455 176 D HA 0.016 4.656 4.640 -0.000 0.000 0.241 176 D C 1.649 177.845 176.300 -0.173 0.000 1.138 176 D CA 0.303 54.272 54.000 -0.051 0.000 0.877 176 D CB 1.474 42.256 40.800 -0.031 0.000 1.187 176 D HN 0.323 nan 8.370 nan 0.000 0.451 177 T N 0.187 114.585 114.554 -0.259 0.000 2.737 177 T HA -0.254 4.096 4.350 -0.000 0.000 0.269 177 T C 1.804 176.161 174.700 -0.572 0.000 1.040 177 T CA 1.392 63.181 62.100 -0.518 0.000 1.142 177 T CB -0.154 68.447 68.868 -0.445 0.000 0.861 177 T HN 0.406 nan 8.240 nan 0.000 0.456 178 A N 1.726 124.365 122.820 -0.303 0.000 1.972 178 A HA 0.313 4.633 4.320 -0.000 0.000 0.219 178 A C 2.823 180.276 177.584 -0.218 0.000 1.169 178 A CA 1.932 53.819 52.037 -0.251 0.000 0.635 178 A CB -1.325 17.709 19.000 0.057 0.000 0.810 178 A HN 0.839 nan 8.150 nan 0.000 0.446 179 A N -0.576 122.142 122.820 -0.171 0.000 1.872 179 A HA 0.054 4.374 4.320 -0.000 0.000 0.214 179 A C 2.200 179.693 177.584 -0.152 0.000 1.187 179 A CA 1.600 53.561 52.037 -0.126 0.000 0.614 179 A CB -0.905 18.039 19.000 -0.094 0.000 0.826 179 A HN 0.378 nan 8.150 nan 0.000 0.442 180 V N 0.127 119.917 119.914 -0.206 0.000 2.332 180 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 180 V C 3.053 179.137 176.094 -0.017 0.000 1.055 180 V CA 1.988 64.189 62.300 -0.164 0.000 1.038 180 V CB -1.329 30.370 31.823 -0.205 0.000 0.651 180 V HN 0.608 nan 8.190 nan 0.000 0.450 181 A N 0.068 122.787 122.820 -0.168 0.000 1.902 181 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 181 A C 2.457 180.118 177.584 0.128 0.000 1.181 181 A CA 2.171 54.214 52.037 0.010 0.000 0.623 181 A CB -0.842 17.870 19.000 -0.479 0.000 0.818 181 A HN 0.588 nan 8.150 nan 0.000 0.443 182 A N -0.125 122.695 122.820 0.001 0.000 1.908 182 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 182 A C 2.507 180.099 177.584 0.014 0.000 1.181 182 A CA 2.319 54.368 52.037 0.020 0.000 0.627 182 A CB -1.028 17.962 19.000 -0.016 0.000 0.818 182 A HN 1.112 nan 8.150 nan 0.000 0.445 183 A N -1.542 121.254 122.820 -0.039 0.000 1.930 183 A HA 0.057 4.377 4.320 -0.000 0.000 0.217 183 A C 1.932 179.451 177.584 -0.108 0.000 1.175 183 A CA 1.381 53.351 52.037 -0.111 0.000 0.627 183 A CB -0.685 18.188 19.000 -0.211 0.000 0.815 183 A HN 0.434 nan 8.150 nan 0.000 0.443 184 F N 0.154 120.096 119.950 -0.014 0.000 2.126 184 F HA -0.155 4.372 4.527 -0.000 0.000 0.299 184 F C 2.331 178.100 175.800 -0.051 0.000 1.096 184 F CA 1.796 59.776 58.000 -0.032 0.000 1.255 184 F CB -0.419 38.663 39.000 0.137 0.000 0.997 184 F HN 0.437 nan 8.300 nan 0.000 0.479 185 E N 0.067 120.379 120.200 0.187 0.000 2.070 185 E HA -0.304 4.046 4.350 -0.000 0.000 0.197 185 E C 2.103 178.730 176.600 0.045 0.000 1.004 185 E CA 1.853 58.313 56.400 0.099 0.000 0.805 185 E CB -0.140 29.614 29.700 0.091 0.000 0.744 185 E HN 0.521 nan 8.360 nan 0.000 0.451 186 Q N 0.052 119.863 119.800 0.018 0.000 2.050 186 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 186 Q C 2.283 178.267 176.000 -0.027 0.000 0.980 186 Q CA 1.617 57.413 55.803 -0.012 0.000 0.840 186 Q CB -0.266 28.453 28.738 -0.032 0.000 0.898 186 Q HN 0.383 nan 8.270 nan 0.000 0.424 187 A N 0.950 123.737 122.820 -0.055 0.000 1.908 187 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 187 A C 2.084 179.648 177.584 -0.033 0.000 1.181 187 A CA 1.187 53.181 52.037 -0.073 0.000 0.627 187 A CB -0.794 18.115 19.000 -0.152 0.000 0.818 187 A HN 0.356 nan 8.150 nan 0.000 0.445 188 L N -0.793 120.430 121.223 0.001 0.000 2.046 188 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 188 L C 2.766 179.636 176.870 -0.000 0.000 1.077 188 L CA 1.930 56.782 54.840 0.021 0.000 0.747 188 L CB -0.461 41.623 42.059 0.042 0.000 0.896 188 L HN 0.419 nan 8.230 nan 0.000 0.432 189 T N -1.432 113.123 114.554 0.000 0.000 2.737 189 T HA -0.254 4.096 4.350 -0.000 0.000 0.265 189 T C 1.684 176.381 174.700 -0.005 0.000 1.038 189 T CA 1.345 63.443 62.100 -0.002 0.000 1.144 189 T CB -0.105 68.766 68.868 0.004 0.000 0.866 189 T HN 0.361 nan 8.240 nan 0.000 0.434 190 Q N 0.416 120.212 119.800 -0.007 0.000 2.030 190 Q HA -0.127 4.213 4.340 -0.000 0.000 0.204 190 Q C 2.408 178.401 176.000 -0.012 0.000 0.986 190 Q CA 1.576 57.379 55.803 -0.000 0.000 0.843 190 Q CB -0.473 28.264 28.738 -0.003 0.000 0.904 190 Q HN 0.324 nan 8.270 nan 0.000 0.420 191 V N 0.409 120.303 119.914 -0.034 0.000 2.490 191 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 191 V C 1.972 177.967 176.094 -0.166 0.000 1.061 191 V CA 2.343 64.592 62.300 -0.085 0.000 1.064 191 V CB -0.469 31.312 31.823 -0.069 0.000 0.670 191 V HN 0.577 nan 8.190 nan 0.000 0.461 192 T N -0.793 113.695 114.554 -0.111 0.000 2.770 192 T HA -0.154 4.196 4.350 -0.000 0.000 0.263 192 T C 1.839 176.455 174.700 -0.141 0.000 1.039 192 T CA 1.944 63.959 62.100 -0.141 0.000 1.142 192 T CB -0.399 68.412 68.868 -0.095 0.000 0.868 192 T HN 0.571 nan 8.240 nan 0.000 0.435 193 T N 2.252 116.783 114.554 -0.039 0.000 2.665 193 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 193 T C 1.929 176.675 174.700 0.076 0.000 1.035 193 T CA 1.435 63.583 62.100 0.079 0.000 1.151 193 T CB -0.343 68.597 68.868 0.120 0.000 0.862 193 T HN 0.528 nan 8.240 nan 0.000 0.438 194 E N 0.507 120.720 120.200 0.021 0.000 2.058 194 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 194 E C 2.309 178.881 176.600 -0.047 0.000 0.997 194 E CA 0.926 57.364 56.400 0.064 0.000 0.801 194 E CB -0.315 29.451 29.700 0.110 0.000 0.746 194 E HN 0.398 nan 8.360 nan 0.000 0.450 195 L N 0.426 121.444 121.223 -0.342 0.000 1.989 195 L HA -0.217 4.122 4.340 -0.000 0.000 0.211 195 L C 2.539 179.336 176.870 -0.121 0.000 1.071 195 L CA 0.908 55.544 54.840 -0.339 0.000 0.749 195 L CB -0.416 41.403 42.059 -0.400 0.000 0.890 195 L HN 0.059 nan 8.230 nan 0.000 0.431 196 V N 0.080 119.764 119.914 -0.383 0.000 2.332 196 V HA -0.276 3.844 4.120 -0.000 0.000 0.248 196 V C 2.552 178.262 176.094 -0.639 0.000 1.055 196 V CA 2.127 63.980 62.300 -0.745 0.000 1.038 196 V CB -1.203 29.936 31.823 -1.140 0.000 0.651 196 V HN 0.624 nan 8.190 nan 0.000 0.450 197 G N -1.852 106.585 108.800 -0.605 0.000 2.422 197 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 197 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 197 G C 1.381 176.224 174.900 -0.094 0.000 1.146 197 G CA 0.770 45.523 45.100 -0.578 0.000 0.769 197 G HN 0.682 nan 8.290 nan 0.000 0.547 198 W N 1.467 122.734 121.300 -0.056 0.000 2.453 198 W HA 0.071 4.731 4.660 -0.000 0.000 0.289 198 W C 2.503 179.051 176.519 0.049 0.000 1.215 198 W CA 1.606 58.995 57.345 0.073 0.000 1.297 198 W CB -0.131 29.478 29.460 0.249 0.000 1.113 198 W HN 0.075 nan 8.180 nan 0.000 0.551 199 T N 1.924 116.584 114.554 0.176 0.000 2.674 199 T HA -0.233 4.117 4.350 -0.000 0.000 0.265 199 T C 1.912 176.614 174.700 0.004 0.000 1.039 199 T CA 2.124 64.253 62.100 0.049 0.000 1.150 199 T CB -0.732 68.384 68.868 0.413 0.000 0.864 199 T HN 0.109 nan 8.240 nan 0.000 0.427 200 L N 0.173 121.445 121.223 0.081 0.000 1.989 200 L HA -0.107 4.233 4.340 -0.000 0.000 0.211 200 L C 2.537 179.452 176.870 0.075 0.000 1.071 200 L CA 1.480 56.400 54.840 0.135 0.000 0.749 200 L CB -0.605 41.415 42.059 -0.065 0.000 0.890 200 L HN 0.263 nan 8.230 nan 0.000 0.431 201 I N -0.790 119.746 120.570 -0.057 0.000 2.202 201 I HA -0.261 3.909 4.170 -0.000 0.000 0.242 201 I C 2.536 178.543 176.117 -0.183 0.000 1.091 201 I CA 1.569 62.835 61.300 -0.055 0.000 1.368 201 I CB -0.466 37.531 38.000 -0.005 0.000 1.058 201 I HN 0.266 nan 8.210 nan 0.000 0.410 202 T N 0.394 114.704 114.554 -0.406 0.000 2.708 202 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 202 T C 1.947 176.317 174.700 -0.550 0.000 1.037 202 T CA 1.455 63.223 62.100 -0.554 0.000 1.146 202 T CB -0.838 67.413 68.868 -1.029 0.000 0.865 202 T HN 0.575 nan 8.240 nan 0.000 0.435 203 G N 0.906 109.296 108.800 -0.683 0.000 2.491 203 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.218 203 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.218 203 G C 1.563 175.937 174.900 -0.878 0.000 1.180 203 G CA 1.255 45.623 45.100 -1.220 0.000 0.774 203 G HN 0.434 nan 8.290 nan 0.000 0.562 204 Q N 0.106 119.791 119.800 -0.192 0.000 2.167 204 Q HA -0.027 4.313 4.340 -0.000 0.000 0.202 204 Q C 2.604 178.579 176.000 -0.042 0.000 0.970 204 Q CA 1.581 57.437 55.803 0.089 0.000 0.855 204 Q CB -0.252 28.633 28.738 0.244 0.000 0.911 204 Q HN 0.658 nan 8.270 nan 0.000 0.438 205 Q N -0.491 119.242 119.800 -0.112 0.000 2.170 205 Q HA -0.167 4.173 4.340 -0.000 0.000 0.203 205 Q C 1.319 177.248 176.000 -0.119 0.000 0.976 205 Q CA 1.444 57.188 55.803 -0.097 0.000 0.858 205 Q CB 0.013 28.687 28.738 -0.106 0.000 0.907 205 Q HN 0.455 nan 8.270 nan 0.000 0.433 206 D N -0.486 119.796 120.400 -0.198 0.000 2.137 206 D HA -0.098 4.542 4.640 -0.000 0.000 0.202 206 D C 1.862 178.104 176.300 -0.096 0.000 0.970 206 D CA 0.972 54.876 54.000 -0.159 0.000 0.837 206 D CB -0.038 40.646 40.800 -0.192 0.000 0.981 206 D HN 0.021 nan 8.370 nan 0.000 0.475 207 S N -0.785 114.851 115.700 -0.107 0.000 2.488 207 S HA -0.184 4.286 4.470 -0.000 0.000 0.246 207 S C 1.411 176.033 174.600 0.037 0.000 0.992 207 S CA 1.143 59.357 58.200 0.022 0.000 0.963 207 S CB -0.248 63.008 63.200 0.093 0.000 0.754 207 S HN 0.321 nan 8.310 nan 0.000 0.519 208 Q N 0.571 120.373 119.800 0.003 0.000 2.179 208 Q HA 0.176 4.516 4.340 -0.000 0.000 0.213 208 Q C 0.326 176.321 176.000 -0.008 0.000 0.833 208 Q CA 0.055 55.866 55.803 0.012 0.000 0.990 208 Q CB 1.132 29.880 28.738 0.017 0.000 1.132 208 Q HN 0.696 nan 8.270 nan 0.000 0.493 209 T N 0.000 114.537 114.554 -0.028 0.000 3.816 209 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 209 T CA 0.000 62.078 62.100 -0.036 0.000 1.349 209 T CB 0.000 68.842 68.868 -0.044 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658