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 1ggc_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGPG ILQPSQTLSL TcSFSGFSLS TYGMSWIRQP SGKGLEWLAH DATA SEQUENCE IFWDGDKRYN PSLKSRLKIS KDTSNNQVFL KVDTADTATY YcVQEGYXXX DATA SEQUENCE IYWGQGTSVT VSSAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.943 176.000 -0.095 0.000 1.003 1 Q CA 0.000 55.777 55.803 -0.044 0.000 1.022 1 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 2 V N 2.449 122.212 119.914 -0.252 0.000 2.775 2 V HA 0.175 4.296 4.120 0.002 0.000 0.299 2 V C -0.279 175.700 176.094 -0.192 0.000 1.062 2 V CA 0.394 62.547 62.300 -0.245 0.000 1.063 2 V CB 1.368 32.882 31.823 -0.515 0.000 0.994 2 V HN 0.237 nan 8.190 nan 0.000 0.483 3 Q N 3.767 123.558 119.800 -0.015 0.000 2.321 3 Q HA 0.589 4.930 4.340 0.002 0.000 0.270 3 Q C -1.714 174.369 176.000 0.139 0.000 1.032 3 Q CA -0.629 55.219 55.803 0.076 0.000 0.784 3 Q CB 1.731 30.505 28.738 0.059 0.000 1.264 3 Q HN 0.673 nan 8.270 nan 0.000 0.448 4 L N 3.690 125.054 121.223 0.235 0.000 2.316 4 L HA 0.445 4.786 4.340 0.002 0.000 0.280 4 L C -0.811 176.158 176.870 0.165 0.000 1.006 4 L CA -0.642 54.331 54.840 0.223 0.000 0.836 4 L CB 1.810 44.034 42.059 0.277 0.000 1.221 4 L HN 0.571 nan 8.230 nan 0.000 0.418 5 Q N 2.740 122.610 119.800 0.115 0.000 2.356 5 Q HA 0.471 4.812 4.340 0.002 0.000 0.270 5 Q C -1.414 174.653 176.000 0.112 0.000 1.058 5 Q CA -0.544 55.324 55.803 0.108 0.000 0.802 5 Q CB 2.094 30.884 28.738 0.086 0.000 1.303 5 Q HN 0.417 nan 8.270 nan 0.000 0.444 6 E N 1.147 121.428 120.200 0.135 0.000 2.179 6 E HA 0.680 5.031 4.350 0.002 0.000 0.275 6 E C -1.087 175.617 176.600 0.173 0.000 0.945 6 E CA -0.526 55.996 56.400 0.204 0.000 0.792 6 E CB 1.973 31.830 29.700 0.262 0.000 1.125 6 E HN 0.534 nan 8.360 nan 0.000 0.397 7 S N 0.797 116.604 115.700 0.178 0.000 2.536 7 S HA 0.950 5.421 4.470 0.002 0.000 0.298 7 S C -0.174 174.493 174.600 0.112 0.000 1.083 7 S CA -0.705 57.568 58.200 0.121 0.000 0.995 7 S CB 1.951 65.212 63.200 0.102 0.000 1.058 7 S HN 0.654 nan 8.310 nan 0.000 0.488 8 G N 1.184 110.024 108.800 0.066 0.000 2.548 8 G HA2 0.720 4.681 3.960 0.002 0.000 0.301 8 G HA3 0.720 4.681 3.960 0.002 0.000 0.301 8 G C -3.292 171.615 174.900 0.010 0.000 1.349 8 G CA -0.858 44.253 45.100 0.019 0.000 0.792 8 G HN 0.580 nan 8.290 nan 0.000 0.481 9 P HA 0.378 nan 4.420 nan 0.000 0.282 9 P C 0.888 178.199 177.300 0.017 0.000 1.259 9 P CA 0.198 63.298 63.100 0.000 0.000 0.826 9 P CB 1.792 33.482 31.700 -0.016 0.000 1.064 10 G N 1.324 110.139 108.800 0.024 0.000 2.424 10 G HA2 0.061 4.022 3.960 0.002 0.000 0.214 10 G HA3 0.061 4.022 3.960 0.002 0.000 0.214 10 G C 0.527 175.458 174.900 0.053 0.000 1.202 10 G CA 0.285 45.405 45.100 0.034 0.000 0.793 10 G HN 0.513 nan 8.290 nan 0.000 0.534 11 I N -0.064 120.544 120.570 0.063 0.000 2.582 11 I HA 0.504 4.675 4.170 0.002 0.000 0.292 11 I C -1.444 174.716 176.117 0.072 0.000 1.066 11 I CA -0.777 60.585 61.300 0.103 0.000 1.053 11 I CB 2.547 40.639 38.000 0.153 0.000 1.241 11 I HN 0.021 nan 8.210 nan 0.000 0.421 12 L N 5.101 126.365 121.223 0.069 0.000 2.388 12 L HA 0.491 4.832 4.340 0.002 0.000 0.264 12 L C -0.466 176.426 176.870 0.036 0.000 0.998 12 L CA -0.101 54.760 54.840 0.035 0.000 0.817 12 L CB 2.096 44.163 42.059 0.013 0.000 1.338 12 L HN 0.567 nan 8.230 nan 0.000 0.414 13 Q N 3.166 122.975 119.800 0.015 0.000 2.316 13 Q HA 0.392 4.733 4.340 0.002 0.000 0.215 13 Q C -2.167 173.828 176.000 -0.009 0.000 1.020 13 Q CA -1.500 54.303 55.803 0.000 0.000 0.970 13 Q CB 0.596 29.328 28.738 -0.010 0.000 1.187 13 Q HN 0.482 nan 8.270 nan 0.000 0.546 14 P HA -0.144 nan 4.420 nan 0.000 0.286 14 P C -0.016 177.269 177.300 -0.024 0.000 1.278 14 P CA 0.913 64.001 63.100 -0.021 0.000 0.785 14 P CB 0.360 32.044 31.700 -0.028 0.000 1.269 15 S N -4.930 110.754 115.700 -0.027 0.000 2.260 15 S HA -0.338 4.132 4.470 0.002 0.000 0.224 15 S C 0.647 175.227 174.600 -0.034 0.000 1.222 15 S CA 1.560 59.742 58.200 -0.029 0.000 1.731 15 S CB -2.262 60.922 63.200 -0.028 0.000 2.322 15 S HN 0.569 nan 8.310 nan 0.000 0.619 16 Q N 1.465 121.244 119.800 -0.035 0.000 2.397 16 Q HA 0.633 4.974 4.340 0.002 0.000 0.193 16 Q C -0.067 175.899 176.000 -0.056 0.000 1.083 16 Q CA 0.170 55.947 55.803 -0.042 0.000 1.108 16 Q CB 0.341 29.057 28.738 -0.038 0.000 1.172 16 Q HN 0.398 nan 8.270 nan 0.000 0.617 17 T N 0.862 115.376 114.554 -0.067 0.000 2.855 17 T HA 0.477 4.828 4.350 0.002 0.000 0.281 17 T C -1.319 173.320 174.700 -0.102 0.000 1.007 17 T CA -0.628 61.419 62.100 -0.088 0.000 1.009 17 T CB 0.838 69.654 68.868 -0.087 0.000 0.983 17 T HN 0.299 nan 8.240 nan 0.000 0.455 18 L N 2.979 124.119 121.223 -0.138 0.000 2.272 18 L HA 0.662 5.003 4.340 0.002 0.000 0.289 18 L C -0.566 176.175 176.870 -0.215 0.000 1.032 18 L CA 0.151 54.883 54.840 -0.180 0.000 0.810 18 L CB 1.209 43.123 42.059 -0.241 0.000 1.205 18 L HN 0.511 nan 8.230 nan 0.000 0.422 19 S N 6.245 121.836 115.700 -0.181 0.000 2.530 19 S HA 0.687 5.158 4.470 0.002 0.000 0.322 19 S C -0.514 173.990 174.600 -0.161 0.000 1.085 19 S CA -0.475 57.623 58.200 -0.170 0.000 1.096 19 S CB 0.892 64.019 63.200 -0.122 0.000 0.988 19 S HN 0.537 nan 8.310 nan 0.000 0.466 20 L N 2.540 123.609 121.223 -0.257 0.000 2.334 20 L HA 0.720 5.060 4.340 0.002 0.000 0.272 20 L C -0.080 176.776 176.870 -0.023 0.000 1.020 20 L CA -0.373 54.306 54.840 -0.267 0.000 0.812 20 L CB 1.988 43.586 42.059 -0.767 0.000 1.264 20 L HN 0.522 nan 8.230 nan 0.000 0.439 21 T N -0.021 114.664 114.554 0.219 0.000 3.031 21 T HA 0.207 4.558 4.350 0.002 0.000 0.305 21 T C -1.170 173.787 174.700 0.428 0.000 0.985 21 T CA -0.383 61.937 62.100 0.365 0.000 1.008 21 T CB 1.225 70.269 68.868 0.294 0.000 1.005 21 T HN 0.537 nan 8.240 nan 0.000 0.444 22 c N 3.672 122.531 118.600 0.431 0.000 2.307 22 c HA 0.733 5.304 4.570 0.002 0.000 0.340 22 c C 0.269 174.410 174.090 0.086 0.000 1.275 22 c CA -0.108 56.331 56.329 0.185 0.000 1.811 22 c CB -0.737 41.776 42.510 0.004 0.000 2.372 22 c HN 0.938 nan 8.230 nan 0.000 0.531 23 S N 5.329 121.064 115.700 0.057 0.000 2.478 23 S HA 0.772 5.243 4.470 0.002 0.000 0.312 23 S C -0.784 173.821 174.600 0.008 0.000 1.094 23 S CA -0.411 57.747 58.200 -0.070 0.000 1.081 23 S CB 0.883 64.035 63.200 -0.080 0.000 1.007 23 S HN 0.672 nan 8.310 nan 0.000 0.475 24 F N 0.073 119.917 119.950 -0.178 0.000 2.546 24 F HA 0.905 5.433 4.527 0.001 0.000 0.320 24 F C -0.157 175.445 175.800 -0.331 0.000 1.076 24 F CA -0.986 56.862 58.000 -0.252 0.000 0.928 24 F CB 1.426 40.136 39.000 -0.483 0.000 1.189 24 F HN 0.482 nan 8.300 nan 0.000 0.465 25 S N 0.250 115.904 115.700 -0.077 0.000 2.541 25 S HA 0.833 5.303 4.470 0.002 0.000 0.280 25 S C -0.007 174.579 174.600 -0.024 0.000 1.112 25 S CA -0.330 57.801 58.200 -0.115 0.000 0.925 25 S CB 1.375 64.525 63.200 -0.084 0.000 1.067 25 S HN 2.118 nan 8.310 nan 0.000 0.479 26 G N 0.843 109.636 108.800 -0.012 0.000 2.428 26 G HA2 -0.024 3.937 3.960 0.002 0.000 0.199 26 G HA3 -0.024 3.937 3.960 0.002 0.000 0.199 26 G C -0.297 174.703 174.900 0.166 0.000 1.005 26 G CA 0.066 45.210 45.100 0.073 0.000 0.671 26 G HN 1.642 nan 8.290 nan 0.000 0.485 27 F N 0.353 120.315 119.950 0.019 0.000 2.629 27 F HA 0.915 5.443 4.527 0.001 0.000 0.316 27 F C -0.395 175.445 175.800 0.065 0.000 1.081 27 F CA -1.225 56.773 58.000 -0.003 0.000 0.954 27 F CB 1.547 40.498 39.000 -0.081 0.000 1.337 27 F HN 0.052 nan 8.300 nan 0.000 0.474 28 S N 1.304 117.141 115.700 0.227 0.000 2.503 28 S HA 0.445 4.916 4.470 0.002 0.000 0.301 28 S C -0.376 174.329 174.600 0.176 0.000 1.087 28 S CA -0.517 57.766 58.200 0.139 0.000 1.042 28 S CB 1.589 64.858 63.200 0.114 0.000 1.043 28 S HN 0.733 nan 8.310 nan 0.000 0.489 29 L N 3.750 125.043 121.223 0.116 0.000 2.933 29 L HA 0.284 4.625 4.340 0.002 0.000 0.258 29 L C 1.296 178.284 176.870 0.196 0.000 1.253 29 L CA 0.761 55.670 54.840 0.114 0.000 1.096 29 L CB -1.109 40.971 42.059 0.035 0.000 1.432 29 L HN 0.674 nan 8.230 nan 0.000 0.418 30 S N -2.406 113.404 115.700 0.184 0.000 2.670 30 S HA 0.130 4.601 4.470 0.002 0.000 0.241 30 S C 0.896 175.587 174.600 0.152 0.000 1.077 30 S CA -0.075 58.241 58.200 0.193 0.000 0.899 30 S CB 0.224 63.506 63.200 0.135 0.000 0.835 30 S HN 0.437 nan 8.310 nan 0.000 0.481 31 T N 2.466 117.060 114.554 0.067 0.000 2.934 31 T HA 0.069 4.420 4.350 0.002 0.000 0.306 31 T C -0.534 173.984 174.700 -0.303 0.000 1.042 31 T CA 0.326 62.402 62.100 -0.041 0.000 1.145 31 T CB -0.129 68.730 68.868 -0.014 0.000 0.982 31 T HN 0.351 nan 8.240 nan 0.000 0.544 32 Y N 2.233 122.247 120.300 -0.476 0.000 2.632 32 Y HA 0.317 4.868 4.550 0.001 0.000 0.329 32 Y C 1.384 176.708 175.900 -0.960 0.000 1.174 32 Y CA 1.239 58.772 58.100 -0.946 0.000 1.469 32 Y CB -0.112 38.040 38.460 -0.513 0.000 1.242 32 Y HN 0.923 nan 8.280 nan 0.000 0.540 33 G N 4.228 111.461 108.800 -2.611 0.000 2.225 33 G HA2 -0.349 3.612 3.960 0.002 0.000 0.254 33 G HA3 -0.349 3.612 3.960 0.002 0.000 0.254 33 G C 0.098 174.830 174.900 -0.279 0.000 0.988 33 G CA 0.128 44.491 45.100 -1.229 0.000 0.625 33 G HN 0.719 nan 8.290 nan 0.000 0.527 34 M N 1.710 121.209 119.600 -0.169 0.000 2.238 34 M HA 0.692 5.173 4.480 0.002 0.000 0.347 34 M C 0.261 176.733 176.300 0.286 0.000 1.173 34 M CA 0.051 55.399 55.300 0.080 0.000 1.147 34 M CB 1.102 33.730 32.600 0.046 0.000 1.547 34 M HN 0.321 nan 8.290 nan 0.000 0.455 35 S N 2.281 117.855 115.700 -0.210 0.000 2.578 35 S HA 0.538 5.009 4.470 0.002 0.000 0.272 35 S C -2.187 172.295 174.600 -0.197 0.000 1.145 35 S CA -0.732 57.503 58.200 0.059 0.000 0.835 35 S CB 0.661 64.056 63.200 0.325 0.000 1.104 35 S HN 0.713 nan 8.310 nan 0.000 0.458 36 W N 2.074 123.368 121.300 -0.009 0.000 2.573 36 W HA 0.771 5.432 4.660 0.001 0.000 0.326 36 W C -0.382 176.144 176.519 0.012 0.000 1.049 36 W CA -0.370 56.974 57.345 -0.002 0.000 1.220 36 W CB 0.922 30.384 29.460 0.002 0.000 1.373 36 W HN 0.362 nan 8.180 nan 0.000 0.507 37 I N 3.275 124.018 120.570 0.289 0.000 2.828 37 I HA 0.589 4.760 4.170 0.002 0.000 0.302 37 I C -0.488 175.815 176.117 0.309 0.000 1.101 37 I CA -1.631 59.829 61.300 0.267 0.000 1.031 37 I CB 2.671 40.776 38.000 0.176 0.000 1.231 37 I HN 0.455 nan 8.210 nan 0.000 0.427 38 R N 2.919 123.540 120.500 0.201 0.000 2.698 38 R HA 0.570 4.911 4.340 0.002 0.000 0.275 38 R C -1.388 174.954 176.300 0.071 0.000 1.001 38 R CA -0.981 55.094 56.100 -0.041 0.000 0.896 38 R CB 2.025 32.085 30.300 -0.400 0.000 1.218 38 R HN 0.575 nan 8.270 nan 0.000 0.462 39 Q N 2.824 122.656 119.800 0.054 0.000 2.381 39 Q HA 0.394 4.735 4.340 0.002 0.000 0.263 39 Q C -2.426 173.584 176.000 0.016 0.000 1.030 39 Q CA -2.190 53.677 55.803 0.106 0.000 0.772 39 Q CB 1.891 30.757 28.738 0.213 0.000 1.232 39 Q HN 0.413 nan 8.270 nan 0.000 0.476 40 P HA -0.084 nan 4.420 nan 0.000 0.264 40 P C -0.838 176.486 177.300 0.040 0.000 1.179 40 P CA 0.361 63.472 63.100 0.020 0.000 0.763 40 P CB 0.608 32.328 31.700 0.035 0.000 0.806 41 S N 2.655 118.382 115.700 0.044 0.000 2.714 41 S HA 0.274 4.745 4.470 0.002 0.000 0.318 41 S C 1.110 175.747 174.600 0.062 0.000 1.219 41 S CA 0.891 59.127 58.200 0.060 0.000 1.175 41 S CB -1.278 61.968 63.200 0.076 0.000 0.961 41 S HN 0.924 nan 8.310 nan 0.000 0.518 42 G N 3.137 111.973 108.800 0.061 0.000 2.422 42 G HA2 -0.208 3.753 3.960 0.002 0.000 0.290 42 G HA3 -0.208 3.753 3.960 0.002 0.000 0.290 42 G C -0.221 174.709 174.900 0.051 0.000 1.059 42 G CA 0.369 45.503 45.100 0.056 0.000 1.242 42 G HN 0.962 nan 8.290 nan 0.000 0.520 43 K N -1.667 118.764 120.400 0.052 0.000 3.417 43 K HA 0.639 4.960 4.320 0.002 0.000 0.375 43 K C 0.744 177.377 176.600 0.055 0.000 1.013 43 K CA -0.609 55.707 56.287 0.048 0.000 0.769 43 K CB -0.358 32.170 32.500 0.047 0.000 1.443 43 K HN 1.409 nan 8.250 nan 0.000 0.474 44 G N 0.619 109.452 108.800 0.056 0.000 2.690 44 G HA2 0.319 4.280 3.960 0.002 0.000 0.239 44 G HA3 0.319 4.280 3.960 0.002 0.000 0.239 44 G C -0.386 174.569 174.900 0.092 0.000 1.233 44 G CA -0.623 44.516 45.100 0.065 0.000 0.847 44 G HN 0.377 nan 8.290 nan 0.000 0.588 45 L N -0.080 121.209 121.223 0.111 0.000 2.375 45 L HA 0.503 4.844 4.340 0.002 0.000 0.271 45 L C 0.388 177.364 176.870 0.176 0.000 1.107 45 L CA -0.410 54.531 54.840 0.169 0.000 0.806 45 L CB 1.524 43.696 42.059 0.188 0.000 1.146 45 L HN 0.779 nan 8.230 nan 0.000 0.447 46 E N 1.637 121.956 120.200 0.199 0.000 2.272 46 E HA 0.236 4.587 4.350 0.002 0.000 0.269 46 E C -1.795 174.967 176.600 0.269 0.000 0.877 46 E CA -0.824 55.699 56.400 0.205 0.000 0.755 46 E CB 1.478 31.264 29.700 0.142 0.000 1.192 46 E HN 0.441 nan 8.360 nan 0.000 0.422 47 W N 6.617 127.994 121.300 0.129 0.000 2.351 47 W HA 0.360 5.021 4.660 0.001 0.000 0.311 47 W C -0.642 175.972 176.519 0.158 0.000 1.168 47 W CA -0.590 56.837 57.345 0.136 0.000 1.200 47 W CB 0.863 30.384 29.460 0.101 0.000 1.221 47 W HN 0.712 nan 8.180 nan 0.000 0.519 48 L N 4.245 125.147 121.223 -0.534 0.000 2.265 48 L HA 0.494 4.835 4.340 0.002 0.000 0.195 48 L C 0.999 177.351 176.870 -0.864 0.000 1.083 48 L CA 0.542 55.103 54.840 -0.465 0.000 0.798 48 L CB -0.822 41.186 42.059 -0.086 0.000 0.989 48 L HN 0.533 nan 8.230 nan 0.000 0.472 49 A N -1.716 120.537 122.820 -0.944 0.000 2.568 49 A HA 0.660 4.981 4.320 0.002 0.000 0.291 49 A C -1.848 175.644 177.584 -0.154 0.000 1.159 49 A CA -0.301 51.345 52.037 -0.653 0.000 0.679 49 A CB 1.495 20.381 19.000 -0.190 0.000 1.285 49 A HN 0.308 nan 8.150 nan 0.000 0.428 50 H N -0.834 118.194 119.070 -0.071 0.000 3.042 50 H HA 0.658 5.215 4.556 0.001 0.000 0.345 50 H C -1.736 173.440 175.328 -0.253 0.000 1.052 50 H CA -0.198 55.850 56.048 -0.001 0.000 1.311 50 H CB 1.175 31.034 29.762 0.162 0.000 1.810 50 H HN 0.793 nan 8.280 nan 0.000 0.505 51 I N 5.145 125.370 120.570 -0.575 0.000 2.603 51 I HA 0.470 4.641 4.170 0.002 0.000 0.300 51 I C -1.187 174.548 176.117 -0.636 0.000 1.017 51 I CA -0.659 60.387 61.300 -0.423 0.000 1.098 51 I CB 0.750 38.642 38.000 -0.181 0.000 1.279 51 I HN 0.459 nan 8.210 nan 0.000 0.437 52 F N 4.248 124.091 119.950 -0.178 0.000 2.572 52 F HA 0.317 4.845 4.527 0.002 0.000 0.342 52 F C 0.545 176.282 175.800 -0.105 0.000 1.064 52 F CA -0.298 57.627 58.000 -0.124 0.000 1.008 52 F CB 0.661 39.458 39.000 -0.340 0.000 1.303 52 F HN 0.677 nan 8.300 nan 0.000 0.492 53 W N 0.466 121.882 121.300 0.195 0.000 2.363 53 W HA -0.090 4.571 4.660 0.002 0.000 0.296 53 W C 1.099 177.667 176.519 0.082 0.000 1.212 53 W CA 1.228 58.624 57.345 0.085 0.000 1.260 53 W CB -0.759 28.726 29.460 0.041 0.000 1.131 53 W HN 0.407 nan 8.180 nan 0.000 0.530 54 D N 0.067 119.945 120.400 -0.869 0.000 2.676 54 D HA 0.157 4.798 4.640 0.002 0.000 0.239 54 D C 1.818 177.948 176.300 -0.283 0.000 1.213 54 D CA 0.394 54.022 54.000 -0.621 0.000 0.835 54 D CB -0.581 39.612 40.800 -1.013 0.000 1.009 54 D HN 0.465 nan 8.370 nan 0.000 0.479 55 G N 0.726 109.452 108.800 -0.124 0.000 2.343 55 G HA2 -0.383 3.578 3.960 0.002 0.000 0.264 55 G HA3 -0.383 3.578 3.960 0.002 0.000 0.264 55 G C 0.255 175.140 174.900 -0.025 0.000 0.989 55 G CA 0.637 45.711 45.100 -0.043 0.000 0.627 55 G HN 0.634 nan 8.290 nan 0.000 0.549 56 D N 1.232 121.605 120.400 -0.045 0.000 2.455 56 D HA 0.403 5.043 4.640 0.002 0.000 0.241 56 D C 0.534 176.938 176.300 0.174 0.000 1.138 56 D CA 0.432 54.467 54.000 0.059 0.000 0.877 56 D CB 0.327 41.115 40.800 -0.020 0.000 1.187 56 D HN 0.462 nan 8.370 nan 0.000 0.451 57 K N 3.577 124.024 120.400 0.079 0.000 2.324 57 K HA 0.573 4.894 4.320 0.002 0.000 0.253 57 K C -0.339 176.208 176.600 -0.089 0.000 0.932 57 K CA -1.034 55.206 56.287 -0.078 0.000 0.799 57 K CB 2.091 34.516 32.500 -0.125 0.000 1.154 57 K HN 0.222 nan 8.250 nan 0.000 0.425 58 R N 2.441 122.837 120.500 -0.174 0.000 2.575 58 R HA 0.399 4.739 4.340 0.002 0.000 0.293 58 R C -1.187 175.045 176.300 -0.114 0.000 0.983 58 R CA -0.788 55.330 56.100 0.031 0.000 0.887 58 R CB 1.005 31.487 30.300 0.304 0.000 1.184 58 R HN 0.580 nan 8.270 nan 0.000 0.445 59 Y N 0.046 120.474 120.300 0.214 0.000 2.598 59 Y HA 0.318 4.869 4.550 0.001 0.000 0.340 59 Y C 0.831 176.769 175.900 0.063 0.000 1.038 59 Y CA -1.087 57.004 58.100 -0.015 0.000 1.100 59 Y CB 1.247 39.693 38.460 -0.024 0.000 1.281 59 Y HN 0.397 nan 8.280 nan 0.000 0.488 60 N N 3.845 122.551 118.700 0.009 0.000 2.431 60 N HA 0.082 4.823 4.740 0.002 0.000 0.265 60 N C -1.884 173.717 175.510 0.153 0.000 1.184 60 N CA -1.704 51.415 53.050 0.115 0.000 0.943 60 N CB 1.048 39.532 38.487 -0.004 0.000 1.080 60 N HN 0.322 nan 8.380 nan 0.000 0.477 61 P HA -0.104 nan 4.420 nan 0.000 0.218 61 P C 0.928 178.278 177.300 0.084 0.000 1.148 61 P CA 1.109 64.290 63.100 0.135 0.000 0.822 61 P CB 0.334 32.115 31.700 0.135 0.000 0.784 62 S N -0.177 115.568 115.700 0.074 0.000 2.383 62 S HA -0.021 4.450 4.470 0.002 0.000 0.227 62 S C 1.811 176.421 174.600 0.018 0.000 1.026 62 S CA 1.062 59.289 58.200 0.045 0.000 0.981 62 S CB -0.682 62.549 63.200 0.051 0.000 0.818 62 S HN 0.151 nan 8.310 nan 0.000 0.472 63 L N 1.690 122.919 121.223 0.010 0.000 2.640 63 L HA 0.203 4.544 4.340 0.002 0.000 0.230 63 L C 2.081 178.903 176.870 -0.079 0.000 1.123 63 L CA 0.015 54.840 54.840 -0.026 0.000 0.900 63 L CB -0.267 41.782 42.059 -0.017 0.000 1.146 63 L HN 0.223 nan 8.230 nan 0.000 0.484 64 K N -0.005 120.347 120.400 -0.080 0.000 2.228 64 K HA -0.166 4.155 4.320 0.002 0.000 0.205 64 K C 1.534 177.969 176.600 -0.275 0.000 1.045 64 K CA 1.839 57.985 56.287 -0.234 0.000 0.931 64 K CB -0.651 31.767 32.500 -0.137 0.000 0.727 64 K HN 0.267 nan 8.250 nan 0.000 0.458 65 S N 0.980 116.589 115.700 -0.152 0.000 2.537 65 S HA -0.020 4.451 4.470 0.002 0.000 0.240 65 S C 1.044 175.563 174.600 -0.135 0.000 0.981 65 S CA 0.864 58.988 58.200 -0.128 0.000 0.948 65 S CB -0.082 63.073 63.200 -0.075 0.000 0.759 65 S HN 0.432 nan 8.310 nan 0.000 0.531 66 R N -0.004 120.406 120.500 -0.150 0.000 2.616 66 R HA 0.426 4.767 4.340 0.002 0.000 0.427 66 R C -0.882 175.320 176.300 -0.164 0.000 1.030 66 R CA -0.033 55.988 56.100 -0.131 0.000 1.133 66 R CB 0.512 30.758 30.300 -0.091 0.000 1.444 66 R HN 0.234 nan 8.270 nan 0.000 0.578 67 L N 0.433 121.506 121.223 -0.251 0.000 2.341 67 L HA 0.590 4.931 4.340 0.002 0.000 0.267 67 L C -0.578 176.148 176.870 -0.241 0.000 1.009 67 L CA -0.945 53.754 54.840 -0.236 0.000 0.819 67 L CB 2.233 44.164 42.059 -0.213 0.000 1.323 67 L HN -0.109 nan 8.230 nan 0.000 0.425 68 K N 3.258 123.646 120.400 -0.019 0.000 2.616 68 K HA 0.483 4.804 4.320 0.002 0.000 0.255 68 K C -1.798 174.909 176.600 0.178 0.000 0.995 68 K CA -0.402 55.954 56.287 0.115 0.000 0.860 68 K CB 1.798 34.306 32.500 0.014 0.000 1.264 68 K HN 0.519 nan 8.250 nan 0.000 0.451 69 I N 2.830 123.563 120.570 0.272 0.000 2.498 69 I HA 0.369 4.540 4.170 0.002 0.000 0.301 69 I C 0.114 176.344 176.117 0.188 0.000 0.984 69 I CA -0.665 60.743 61.300 0.179 0.000 1.204 69 I CB 1.928 40.000 38.000 0.120 0.000 1.362 69 I HN 0.688 nan 8.210 nan 0.000 0.471 70 S N 4.139 119.990 115.700 0.251 0.000 2.588 70 S HA 0.640 5.111 4.470 0.002 0.000 0.275 70 S C -1.093 173.655 174.600 0.247 0.000 1.130 70 S CA -1.122 57.233 58.200 0.259 0.000 0.855 70 S CB 2.271 65.653 63.200 0.303 0.000 1.116 70 S HN 0.674 nan 8.310 nan 0.000 0.472 71 K N 0.292 120.800 120.400 0.180 0.000 2.413 71 K HA 0.488 4.809 4.320 0.002 0.000 0.257 71 K C -1.624 175.064 176.600 0.147 0.000 0.946 71 K CA -0.639 55.714 56.287 0.109 0.000 0.823 71 K CB 1.608 34.166 32.500 0.097 0.000 1.109 71 K HN 0.497 nan 8.250 nan 0.000 0.427 72 D N 3.738 124.195 120.400 0.095 0.000 2.500 72 D HA 0.055 4.696 4.640 0.002 0.000 0.219 72 D C -0.046 176.278 176.300 0.041 0.000 1.137 72 D CA -0.214 53.858 54.000 0.121 0.000 0.946 72 D CB 0.999 41.907 40.800 0.181 0.000 1.022 72 D HN 0.617 nan 8.370 nan 0.000 0.518 73 T N 0.327 114.928 114.554 0.077 0.000 3.155 73 T HA -0.051 4.300 4.350 0.002 0.000 0.264 73 T C 1.685 176.383 174.700 -0.003 0.000 1.160 73 T CA 0.393 62.535 62.100 0.070 0.000 1.075 73 T CB 0.248 69.181 68.868 0.110 0.000 0.921 73 T HN 0.164 nan 8.240 nan 0.000 0.533 74 S N 1.603 117.298 115.700 -0.009 0.000 2.470 74 S HA 0.105 4.576 4.470 0.002 0.000 0.222 74 S C 1.594 176.153 174.600 -0.069 0.000 1.024 74 S CA 0.106 58.291 58.200 -0.025 0.000 0.931 74 S CB -0.021 63.180 63.200 0.002 0.000 0.791 74 S HN 0.485 nan 8.310 nan 0.000 0.513 75 N N 1.166 119.813 118.700 -0.089 0.000 2.236 75 N HA 0.245 4.986 4.740 0.002 0.000 0.196 75 N C -0.723 174.612 175.510 -0.291 0.000 1.114 75 N CA -0.114 52.858 53.050 -0.130 0.000 0.859 75 N CB 0.042 38.499 38.487 -0.050 0.000 0.982 75 N HN 0.267 nan 8.380 nan 0.000 0.493 76 N N 0.696 119.131 118.700 -0.441 0.000 2.708 76 N HA -0.203 4.538 4.740 0.002 0.000 0.255 76 N C -1.318 173.498 175.510 -1.156 0.000 1.046 76 N CA 0.343 52.741 53.050 -1.086 0.000 0.715 76 N CB -0.653 37.133 38.487 -1.168 0.000 0.895 76 N HN 0.373 nan 8.380 nan 0.000 0.545 77 Q N 0.195 119.694 119.800 -0.502 0.000 2.356 77 Q HA 0.688 5.029 4.340 0.002 0.000 0.270 77 Q C -0.493 175.345 176.000 -0.270 0.000 1.058 77 Q CA -0.948 54.650 55.803 -0.342 0.000 0.802 77 Q CB 2.765 31.264 28.738 -0.399 0.000 1.303 77 Q HN 0.201 nan 8.270 nan 0.000 0.444 78 V N -1.080 118.706 119.914 -0.214 0.000 2.960 78 V HA 0.814 4.934 4.120 0.002 0.000 0.315 78 V C -1.229 174.619 176.094 -0.411 0.000 1.087 78 V CA -0.617 61.535 62.300 -0.246 0.000 0.982 78 V CB 1.386 33.240 31.823 0.051 0.000 1.039 78 V HN 0.636 nan 8.190 nan 0.000 0.437 79 F N 2.254 122.364 119.950 0.267 0.000 2.613 79 F HA 0.876 5.404 4.527 0.001 0.000 0.314 79 F C -0.651 175.123 175.800 -0.043 0.000 1.075 79 F CA -0.917 57.160 58.000 0.128 0.000 0.945 79 F CB 2.005 41.012 39.000 0.011 0.000 1.310 79 F HN 0.649 nan 8.300 nan 0.000 0.467 80 L N 1.930 123.022 121.223 -0.218 0.000 2.401 80 L HA 0.657 4.998 4.340 0.002 0.000 0.266 80 L C -1.310 175.367 176.870 -0.323 0.000 0.991 80 L CA -0.544 54.040 54.840 -0.425 0.000 0.818 80 L CB 2.014 43.473 42.059 -1.001 0.000 1.321 80 L HN 0.635 nan 8.230 nan 0.000 0.413 81 K N 3.235 123.509 120.400 -0.211 0.000 2.426 81 K HA 0.891 5.212 4.320 0.002 0.000 0.251 81 K C -1.843 174.646 176.600 -0.185 0.000 0.941 81 K CA -0.749 55.424 56.287 -0.189 0.000 0.808 81 K CB 2.493 34.916 32.500 -0.128 0.000 1.265 81 K HN 0.608 nan 8.250 nan 0.000 0.432 82 V N -0.955 118.935 119.914 -0.039 0.000 3.036 82 V HA 0.440 4.561 4.120 0.002 0.000 0.288 82 V C -1.407 174.679 176.094 -0.015 0.000 1.407 82 V CA -0.959 61.325 62.300 -0.026 0.000 0.983 82 V CB 1.758 33.565 31.823 -0.027 0.000 1.128 82 V HN 0.854 nan 8.190 nan 0.000 0.439 83 D N 1.648 122.046 120.400 -0.004 0.000 2.707 83 D HA 0.542 5.183 4.640 0.002 0.000 0.223 83 D C 1.162 177.465 176.300 0.004 0.000 1.208 83 D CA 0.728 54.725 54.000 -0.006 0.000 1.081 83 D CB 1.913 42.708 40.800 -0.008 0.000 1.216 83 D HN 0.661 nan 8.370 nan 0.000 0.633 84 T N -0.148 114.407 114.554 0.000 0.000 2.851 84 T HA 0.106 4.457 4.350 0.002 0.000 0.262 84 T C 1.676 176.392 174.700 0.026 0.000 1.043 84 T CA 1.224 63.328 62.100 0.006 0.000 1.140 84 T CB -0.368 68.492 68.868 -0.014 0.000 0.872 84 T HN 0.409 nan 8.240 nan 0.000 0.446 85 A N 2.129 124.964 122.820 0.024 0.000 2.178 85 A HA -0.103 4.218 4.320 0.002 0.000 0.218 85 A C 1.537 179.155 177.584 0.057 0.000 1.157 85 A CA 1.069 53.128 52.037 0.036 0.000 0.689 85 A CB -0.452 18.565 19.000 0.029 0.000 0.787 85 A HN 0.401 nan 8.150 nan 0.000 0.465 86 D N 0.208 120.651 120.400 0.072 0.000 2.319 86 D HA 0.020 4.661 4.640 0.002 0.000 0.230 86 D C -0.174 176.222 176.300 0.160 0.000 1.094 86 D CA 0.360 54.435 54.000 0.126 0.000 0.856 86 D CB -0.226 40.651 40.800 0.128 0.000 0.915 86 D HN 0.171 nan 8.370 nan 0.000 0.517 87 T N 1.517 116.138 114.554 0.112 0.000 2.784 87 T HA 0.427 4.778 4.350 0.002 0.000 0.291 87 T C 0.287 175.029 174.700 0.070 0.000 0.942 87 T CA -0.035 62.133 62.100 0.115 0.000 1.161 87 T CB 0.863 69.793 68.868 0.104 0.000 0.885 87 T HN 0.184 nan 8.240 nan 0.000 0.534 88 A N 3.415 126.264 122.820 0.048 0.000 2.493 88 A HA 0.743 5.064 4.320 0.002 0.000 0.300 88 A C -0.571 176.904 177.584 -0.182 0.000 1.152 88 A CA -0.957 51.013 52.037 -0.112 0.000 0.643 88 A CB 1.053 19.888 19.000 -0.275 0.000 1.316 88 A HN 0.512 nan 8.150 nan 0.000 0.469 89 T N 1.224 115.602 114.554 -0.294 0.000 2.770 89 T HA 0.573 4.923 4.350 0.002 0.000 0.283 89 T C -1.367 172.987 174.700 -0.577 0.000 0.988 89 T CA 0.307 62.207 62.100 -0.333 0.000 0.957 89 T CB 0.057 68.751 68.868 -0.291 0.000 0.930 89 T HN 0.328 nan 8.240 nan 0.000 0.443 90 Y N 2.400 122.616 120.300 -0.140 0.000 2.313 90 Y HA 0.465 5.016 4.550 0.001 0.000 0.332 90 Y C -0.201 175.684 175.900 -0.026 0.000 1.071 90 Y CA -0.659 57.474 58.100 0.055 0.000 1.169 90 Y CB 0.708 39.278 38.460 0.182 0.000 1.192 90 Y HN 0.573 nan 8.280 nan 0.000 0.487 91 Y N 1.262 121.732 120.300 0.282 0.000 2.429 91 Y HA 0.440 4.991 4.550 0.001 0.000 0.342 91 Y C -0.185 175.569 175.900 -0.243 0.000 1.004 91 Y CA -1.154 56.986 58.100 0.066 0.000 1.075 91 Y CB 1.473 39.939 38.460 0.010 0.000 1.214 91 Y HN 0.587 nan 8.280 nan 0.000 0.455 92 c N 3.767 122.186 118.600 -0.303 0.000 2.369 92 c HA 0.820 5.391 4.570 0.002 0.000 0.358 92 c C -0.583 173.192 174.090 -0.524 0.000 1.274 92 c CA -0.353 55.495 56.329 -0.802 0.000 1.935 92 c CB -1.038 41.046 42.510 -0.709 0.000 2.431 92 c HN 0.611 nan 8.230 nan 0.000 0.545 93 V N 7.433 126.999 119.914 -0.580 0.000 2.525 93 V HA 0.335 4.456 4.120 0.002 0.000 0.299 93 V C 0.033 175.885 176.094 -0.404 0.000 1.034 93 V CA -0.381 61.561 62.300 -0.596 0.000 0.863 93 V CB 1.383 32.649 31.823 -0.930 0.000 0.999 93 V HN 0.952 nan 8.190 nan 0.000 0.423 94 Q N 3.171 122.767 119.800 -0.340 0.000 2.432 94 Q HA 0.072 4.413 4.340 0.002 0.000 0.264 94 Q C 0.846 176.609 176.000 -0.394 0.000 1.035 94 Q CA 0.173 55.700 55.803 -0.460 0.000 0.908 94 Q CB 0.474 28.865 28.738 -0.579 0.000 1.280 94 Q HN 0.963 nan 8.270 nan 0.000 0.455 95 E N 1.617 121.603 120.200 -0.357 0.000 1.862 95 E HA -0.333 4.018 4.350 0.002 0.000 0.190 95 E C 0.658 177.219 176.600 -0.064 0.000 1.320 95 E CA 0.428 56.742 56.400 -0.144 0.000 0.651 95 E CB -1.960 27.630 29.700 -0.183 0.000 1.043 95 E HN 1.019 nan 8.360 nan 0.000 0.302 96 G N -0.379 108.413 108.800 -0.015 0.000 2.284 96 G HA2 -0.386 3.575 3.960 0.002 0.000 0.261 96 G HA3 -0.386 3.575 3.960 0.002 0.000 0.261 96 G C 0.063 175.043 174.900 0.133 0.000 0.997 96 G CA 1.043 46.162 45.100 0.031 0.000 0.621 96 G HN 0.950 nan 8.290 nan 0.000 0.534 102 Y N 0.787 121.023 120.300 -0.107 0.000 2.331 102 Y HA 0.433 4.984 4.550 0.001 0.000 0.326 102 Y C -1.639 174.262 175.900 0.003 0.000 1.020 102 Y CA -0.905 57.204 58.100 0.015 0.000 1.136 102 Y CB 1.194 39.605 38.460 -0.083 0.000 1.157 102 Y HN -0.027 nan 8.280 nan 0.000 0.444 103 W N 5.327 126.398 121.300 -0.382 0.000 2.338 103 W HA 0.594 5.255 4.660 0.002 0.000 0.307 103 W C 0.680 177.087 176.519 -0.186 0.000 1.167 103 W CA -0.147 57.055 57.345 -0.238 0.000 1.208 103 W CB 1.357 30.645 29.460 -0.287 0.000 1.228 103 W HN 0.780 nan 8.180 nan 0.000 0.499 104 G N 1.555 110.424 108.800 0.114 0.000 2.516 104 G HA2 0.073 4.034 3.960 0.002 0.000 0.276 104 G HA3 0.073 4.034 3.960 0.002 0.000 0.276 104 G C 0.437 175.508 174.900 0.285 0.000 1.390 104 G CA -0.357 44.855 45.100 0.187 0.000 1.050 104 G HN 0.589 nan 8.290 nan 0.000 0.519 105 Q N -0.671 119.279 119.800 0.250 0.000 2.172 105 Q HA 0.281 4.622 4.340 0.002 0.000 0.200 105 Q C 1.248 177.438 176.000 0.317 0.000 0.964 105 Q CA 0.648 56.607 55.803 0.261 0.000 0.855 105 Q CB -0.045 28.791 28.738 0.162 0.000 0.918 105 Q HN 1.034 nan 8.270 nan 0.000 0.444 106 G N 0.044 108.951 108.800 0.179 0.000 2.662 106 G HA2 -0.116 3.845 3.960 0.002 0.000 0.686 106 G HA3 -0.116 3.845 3.960 0.002 0.000 0.686 106 G C -0.835 174.033 174.900 -0.054 0.000 1.271 106 G CA -0.341 44.623 45.100 -0.226 0.000 0.816 106 G HN 0.069 nan 8.290 nan 0.000 0.608 107 T N -0.640 113.876 114.554 -0.063 0.000 3.041 107 T HA 0.640 4.991 4.350 0.002 0.000 0.321 107 T C -0.560 174.181 174.700 0.068 0.000 1.184 107 T CA 0.527 62.657 62.100 0.051 0.000 1.050 107 T CB 1.631 70.575 68.868 0.127 0.000 1.159 107 T HN 1.459 nan 8.240 nan 0.000 0.469 108 S N 2.994 118.731 115.700 0.062 0.000 2.438 108 S HA 0.698 5.169 4.470 0.002 0.000 0.316 108 S C -0.615 174.050 174.600 0.109 0.000 1.084 108 S CA -0.480 57.760 58.200 0.066 0.000 1.107 108 S CB 0.448 63.668 63.200 0.033 0.000 0.981 108 S HN 0.562 nan 8.310 nan 0.000 0.466 109 V N 5.146 125.160 119.914 0.168 0.000 2.417 109 V HA 0.500 4.621 4.120 0.002 0.000 0.291 109 V C 0.123 176.306 176.094 0.147 0.000 1.024 109 V CA -0.528 61.867 62.300 0.159 0.000 0.861 109 V CB 1.967 33.919 31.823 0.214 0.000 0.985 109 V HN 0.862 nan 8.190 nan 0.000 0.436 110 T N 4.373 119.006 114.554 0.132 0.000 2.823 110 T HA 0.609 4.959 4.350 0.002 0.000 0.279 110 T C -0.532 174.258 174.700 0.149 0.000 0.998 110 T CA -0.358 61.839 62.100 0.162 0.000 0.994 110 T CB 1.717 70.707 68.868 0.203 0.000 0.960 110 T HN 0.332 nan 8.240 nan 0.000 0.448 111 V N 2.810 122.799 119.914 0.124 0.000 2.448 111 V HA 0.829 4.949 4.120 0.002 0.000 0.295 111 V C -0.185 175.941 176.094 0.055 0.000 1.025 111 V CA -0.372 61.975 62.300 0.079 0.000 0.859 111 V CB 1.671 33.525 31.823 0.051 0.000 0.988 111 V HN 0.936 nan 8.190 nan 0.000 0.431 112 S N 2.451 118.164 115.700 0.022 0.000 2.578 112 S HA 0.286 4.757 4.470 0.002 0.000 0.285 112 S C 0.698 175.232 174.600 -0.110 0.000 1.126 112 S CA -0.007 58.146 58.200 -0.079 0.000 0.878 112 S CB 1.994 65.082 63.200 -0.187 0.000 1.091 112 S HN 0.654 nan 8.310 nan 0.000 0.450 113 S N 2.107 117.718 115.700 -0.148 0.000 2.387 113 S HA 0.175 4.646 4.470 0.002 0.000 0.226 113 S C 1.212 175.684 174.600 -0.213 0.000 1.026 113 S CA 0.764 58.881 58.200 -0.138 0.000 0.972 113 S CB -0.492 62.635 63.200 -0.121 0.000 0.814 113 S HN 1.107 nan 8.310 nan 0.000 0.477 114 A N 1.670 124.255 122.820 -0.391 0.000 2.492 114 A HA 0.427 4.747 4.320 0.002 0.000 0.236 114 A C 0.228 177.500 177.584 -0.520 0.000 1.078 114 A CA 0.275 51.984 52.037 -0.547 0.000 0.773 114 A CB 0.044 18.493 19.000 -0.919 0.000 1.023 114 A HN 0.214 nan 8.150 nan 0.000 0.504 115 K N 0.304 120.565 120.400 -0.231 0.000 2.501 115 K HA 0.434 4.754 4.320 0.002 0.000 0.252 115 K C -0.354 176.400 176.600 0.257 0.000 0.934 115 K CA -0.087 56.249 56.287 0.081 0.000 0.797 115 K CB 1.197 33.731 32.500 0.058 0.000 1.270 115 K HN 0.609 nan 8.250 nan 0.000 0.431 116 T N 3.333 118.168 114.554 0.467 0.000 2.460 116 T HA -0.121 4.230 4.350 0.002 0.000 0.318 116 T C -0.448 174.431 174.700 0.298 0.000 1.178 116 T CA 1.264 63.593 62.100 0.383 0.000 3.928 116 T CB -1.298 67.695 68.868 0.209 0.000 0.558 116 T HN 0.531 nan 8.240 nan 0.000 0.199 117 T N 2.896 117.656 114.554 0.344 0.000 2.770 117 T HA 0.618 4.969 4.350 0.002 0.000 0.283 117 T C 0.651 175.503 174.700 0.253 0.000 0.988 117 T CA -0.698 61.539 62.100 0.229 0.000 0.957 117 T CB 1.501 70.467 68.868 0.163 0.000 0.930 117 T HN 0.671 nan 8.240 nan 0.000 0.443 118 A N 5.924 128.870 122.820 0.210 0.000 2.483 118 A HA 0.513 4.834 4.320 0.002 0.000 0.238 118 A C -1.518 176.096 177.584 0.049 0.000 1.070 118 A CA -0.900 51.242 52.037 0.174 0.000 0.770 118 A CB -0.275 18.804 19.000 0.132 0.000 1.008 118 A HN 0.589 nan 8.150 nan 0.000 0.497 119 P HA 0.316 nan 4.420 nan 0.000 0.297 119 P C -0.460 176.770 177.300 -0.116 0.000 1.303 119 P CA -0.385 62.684 63.100 -0.052 0.000 0.753 119 P CB 0.835 32.432 31.700 -0.173 0.000 1.281 120 S N -0.881 114.701 115.700 -0.197 0.000 2.561 120 S HA 0.379 4.850 4.470 0.002 0.000 0.303 120 S C -0.546 173.731 174.600 -0.538 0.000 1.110 120 S CA -0.578 57.369 58.200 -0.422 0.000 1.034 120 S CB 0.976 63.796 63.200 -0.632 0.000 1.010 120 S HN 0.165 nan 8.310 nan 0.000 0.482 121 V N 4.787 124.432 119.914 -0.449 0.000 2.383 121 V HA 0.428 4.548 4.120 0.002 0.000 0.275 121 V C -1.209 174.708 176.094 -0.295 0.000 1.036 121 V CA -0.490 61.629 62.300 -0.303 0.000 0.889 121 V CB 0.278 31.982 31.823 -0.199 0.000 0.985 121 V HN 0.743 nan 8.190 nan 0.000 0.459 122 Y N 5.582 125.873 120.300 -0.015 0.000 2.364 122 Y HA 0.570 5.121 4.550 0.002 0.000 0.340 122 Y C -2.304 173.598 175.900 0.003 0.000 0.975 122 Y CA -3.203 54.898 58.100 0.000 0.000 1.089 122 Y CB 1.987 40.452 38.460 0.010 0.000 1.192 122 Y HN 0.476 nan 8.280 nan 0.000 0.454 123 P HA 0.431 nan 4.420 nan 0.000 0.281 123 P C -1.129 176.230 177.300 0.099 0.000 1.249 123 P CA -0.411 62.756 63.100 0.112 0.000 0.810 123 P CB 1.012 32.774 31.700 0.102 0.000 1.008 124 L N 1.293 122.566 121.223 0.083 0.000 2.406 124 L HA 0.708 5.049 4.340 0.002 0.000 0.270 124 L C -0.071 176.804 176.870 0.007 0.000 0.982 124 L CA -0.632 54.238 54.840 0.052 0.000 0.843 124 L CB 1.657 43.752 42.059 0.061 0.000 1.225 124 L HN 0.362 nan 8.230 nan 0.000 0.412 125 A N 4.213 127.036 122.820 0.005 0.000 2.313 125 A HA 1.000 5.321 4.320 0.002 0.000 0.323 125 A C -2.654 174.919 177.584 -0.018 0.000 1.133 125 A CA -1.651 50.360 52.037 -0.043 0.000 0.847 125 A CB 0.842 19.891 19.000 0.081 0.000 1.308 125 A HN 0.434 nan 8.150 nan 0.000 0.475 126 P HA 0.243 nan 4.420 nan 0.000 0.275 126 P C 0.771 178.099 177.300 0.048 0.000 1.228 126 P CA -0.389 62.720 63.100 0.015 0.000 0.786 126 P CB 1.081 32.805 31.700 0.040 0.000 0.927 127 V N 3.113 123.045 119.914 0.031 0.000 2.379 127 V HA -0.125 3.996 4.120 0.002 0.000 0.245 127 V C 0.729 176.851 176.094 0.046 0.000 1.044 127 V CA 1.281 63.602 62.300 0.034 0.000 1.036 127 V CB -0.412 31.423 31.823 0.020 0.000 0.664 127 V HN 1.001 nan 8.190 nan 0.000 0.453 128 C N 0.354 119.681 119.300 0.045 0.000 0.168 128 C HA 0.051 4.512 4.460 0.002 0.000 0.017 128 C C 0.605 175.619 174.990 0.042 0.000 0.171 128 C CA -0.147 58.903 59.018 0.052 0.000 0.499 128 C CB -1.533 26.258 27.740 0.085 0.000 3.212 128 C HN 1.198 nan 8.230 nan 0.000 1.118 129 G N 5.492 114.315 108.800 0.037 0.000 3.191 129 G HA2 0.489 4.450 3.960 0.002 0.000 0.309 129 G HA3 0.489 4.450 3.960 0.002 0.000 0.309 129 G C -0.589 174.330 174.900 0.032 0.000 1.596 129 G CA 0.136 45.254 45.100 0.030 0.000 0.955 129 G HN 0.975 nan 8.290 nan 0.000 0.508 134 T N 1.122 115.687 114.554 0.019 0.000 3.258 134 T HA 0.617 4.968 4.350 0.002 0.000 0.259 134 T C 0.724 175.434 174.700 0.016 0.000 0.963 134 T CA -0.110 61.999 62.100 0.016 0.000 0.919 134 T CB 0.601 69.478 68.868 0.015 0.000 1.110 134 T HN 0.859 nan 8.240 nan 0.000 0.550 135 G N 0.019 108.829 108.800 0.017 0.000 2.326 135 G HA2 0.216 4.177 3.960 0.002 0.000 0.478 135 G HA3 0.216 4.177 3.960 0.002 0.000 0.478 135 G C -0.459 174.455 174.900 0.022 0.000 1.551 135 G CA -1.047 44.063 45.100 0.017 0.000 0.946 135 G HN 0.030 nan 8.290 nan 0.000 0.671 136 S N 0.559 116.271 115.700 0.020 0.000 2.489 136 S HA 0.462 4.933 4.470 0.002 0.000 0.237 136 S C 1.335 175.950 174.600 0.025 0.000 1.220 136 S CA 0.297 58.511 58.200 0.024 0.000 1.231 136 S CB 0.106 63.316 63.200 0.017 0.000 0.900 136 S HN 1.190 nan 8.310 nan 0.000 0.492 137 S N 0.357 116.073 115.700 0.027 0.000 3.171 137 S HA 0.638 5.109 4.470 0.002 0.000 0.170 137 S C 0.245 174.863 174.600 0.030 0.000 0.773 137 S CA -0.350 57.861 58.200 0.019 0.000 1.114 137 S CB -0.231 62.977 63.200 0.012 0.000 0.657 137 S HN 0.475 nan 8.310 nan 0.000 0.624 138 V N 1.505 121.433 119.914 0.024 0.000 3.242 138 V HA -0.028 4.093 4.120 0.002 0.000 0.467 138 V C -0.679 175.376 176.094 -0.065 0.000 0.682 138 V CA 0.329 62.636 62.300 0.013 0.000 2.006 138 V CB -1.841 30.039 31.823 0.095 0.000 2.468 138 V HN 0.979 nan 8.190 nan 0.000 0.497 139 T N 7.008 121.510 114.554 -0.087 0.000 2.859 139 T HA 0.856 5.207 4.350 0.002 0.000 0.281 139 T C -0.117 174.465 174.700 -0.196 0.000 1.005 139 T CA -0.588 61.438 62.100 -0.125 0.000 1.025 139 T CB 1.610 70.447 68.868 -0.052 0.000 0.977 139 T HN 0.552 nan 8.240 nan 0.000 0.458 140 L N 0.911 121.977 121.223 -0.262 0.000 2.283 140 L HA 0.957 5.298 4.340 0.002 0.000 0.259 140 L C 0.509 177.344 176.870 -0.059 0.000 1.027 140 L CA -1.114 53.572 54.840 -0.255 0.000 0.828 140 L CB 2.124 43.919 42.059 -0.440 0.000 1.380 140 L HN 0.811 nan 8.230 nan 0.000 0.425 141 G N -1.076 107.790 108.800 0.109 0.000 2.727 141 G HA2 0.585 4.546 3.960 0.002 0.000 0.289 141 G HA3 0.585 4.546 3.960 0.002 0.000 0.289 141 G C -2.216 172.874 174.900 0.316 0.000 1.418 141 G CA -0.427 44.836 45.100 0.271 0.000 0.818 141 G HN 0.627 nan 8.290 nan 0.000 0.486 142 c N 0.332 119.077 118.600 0.241 0.000 2.817 142 c HA 0.611 5.182 4.570 0.002 0.000 0.385 142 c C -1.196 172.937 174.090 0.072 0.000 1.050 142 c CA -0.739 55.635 56.329 0.075 0.000 1.245 142 c CB 0.037 42.458 42.510 -0.149 0.000 1.706 142 c HN 0.920 nan 8.230 nan 0.000 0.488 143 L N 7.363 128.633 121.223 0.078 0.000 2.296 143 L HA 0.852 5.193 4.340 0.002 0.000 0.286 143 L C -0.797 176.096 176.870 0.037 0.000 1.023 143 L CA 0.087 54.980 54.840 0.088 0.000 0.812 143 L CB 1.591 43.728 42.059 0.130 0.000 1.223 143 L HN 0.474 nan 8.230 nan 0.000 0.421 144 V N 4.728 124.654 119.914 0.020 0.000 2.370 144 V HA 0.603 4.724 4.120 0.002 0.000 0.283 144 V C -0.151 175.992 176.094 0.081 0.000 1.023 144 V CA -0.596 61.685 62.300 -0.032 0.000 0.857 144 V CB 1.170 32.933 31.823 -0.099 0.000 0.985 144 V HN 0.808 nan 8.190 nan 0.000 0.443 145 K N 3.079 123.513 120.400 0.056 0.000 2.375 145 K HA 0.708 5.029 4.320 0.002 0.000 0.249 145 K C 0.581 177.256 176.600 0.125 0.000 0.942 145 K CA 0.311 56.666 56.287 0.114 0.000 0.806 145 K CB 1.745 34.318 32.500 0.121 0.000 1.227 145 K HN 0.931 nan 8.250 nan 0.000 0.430 146 G N 2.412 111.287 108.800 0.124 0.000 2.225 146 G HA2 -0.293 3.668 3.960 0.002 0.000 0.267 146 G HA3 -0.293 3.668 3.960 0.002 0.000 0.267 146 G C -0.437 174.546 174.900 0.138 0.000 1.024 146 G CA 1.280 46.435 45.100 0.092 0.000 0.784 146 G HN 0.683 nan 8.290 nan 0.000 0.507 147 Y N -2.002 118.326 120.300 0.048 0.000 2.488 147 Y HA 0.877 5.428 4.550 0.002 0.000 0.325 147 Y C -0.391 175.682 175.900 0.288 0.000 1.204 147 Y CA -3.222 54.891 58.100 0.020 0.000 1.229 147 Y CB 1.273 39.559 38.460 -0.290 0.000 1.274 147 Y HN 0.429 nan 8.280 nan 0.000 0.493 148 F N 2.675 122.727 119.950 0.170 0.000 2.688 148 F HA 0.585 5.113 4.527 0.001 0.000 0.308 148 F C -3.010 173.027 175.800 0.395 0.000 1.117 148 F CA -2.317 55.829 58.000 0.244 0.000 0.976 148 F CB 2.203 41.286 39.000 0.138 0.000 1.291 148 F HN 0.499 nan 8.300 nan 0.000 0.439 149 P HA 0.160 nan 4.420 nan 0.000 0.277 149 P C -0.987 176.184 177.300 -0.215 0.000 1.271 149 P CA -0.182 62.200 63.100 -1.197 0.000 0.795 149 P CB 1.054 32.094 31.700 -1.100 0.000 1.101 150 E N 1.062 121.067 120.200 -0.324 0.000 2.418 150 E HA 0.156 4.507 4.350 0.002 0.000 0.261 150 E C -1.768 174.802 176.600 -0.050 0.000 1.070 150 E CA -0.966 55.329 56.400 -0.175 0.000 0.931 150 E CB -0.189 29.258 29.700 -0.421 0.000 0.954 150 E HN 0.340 nan 8.360 nan 0.000 0.439 151 P HA 0.287 nan 4.420 nan 0.000 0.288 151 P C -1.321 176.003 177.300 0.040 0.000 1.300 151 P CA -0.657 62.460 63.100 0.027 0.000 0.910 151 P CB 1.425 33.110 31.700 -0.025 0.000 1.256 152 V N -2.960 116.880 119.914 -0.124 0.000 2.919 152 V HA 0.684 4.805 4.120 0.002 0.000 0.316 152 V C -0.152 175.862 176.094 -0.134 0.000 1.077 152 V CA -0.581 61.597 62.300 -0.203 0.000 0.977 152 V CB 1.353 32.896 31.823 -0.468 0.000 1.039 152 V HN 0.512 nan 8.190 nan 0.000 0.441 153 T N 4.530 119.014 114.554 -0.116 0.000 2.893 153 T HA 0.560 4.911 4.350 0.002 0.000 0.324 153 T C -0.378 174.252 174.700 -0.116 0.000 1.082 153 T CA -0.039 62.007 62.100 -0.090 0.000 0.983 153 T CB 0.665 69.494 68.868 -0.065 0.000 1.005 153 T HN 0.730 nan 8.240 nan 0.000 0.475 163 S N 0.337 116.070 115.700 0.054 0.000 3.491 163 S HA -0.144 4.327 4.470 0.002 0.000 0.371 163 S C 1.349 175.971 174.600 0.037 0.000 0.980 163 S CA 1.483 59.700 58.200 0.028 0.000 1.204 163 S CB -1.418 61.794 63.200 0.019 0.000 0.915 163 S HN 1.116 nan 8.310 nan 0.000 0.482 164 G N -0.610 108.224 108.800 0.058 0.000 2.155 164 G HA2 -0.370 3.591 3.960 0.002 0.000 0.257 164 G HA3 -0.370 3.591 3.960 0.002 0.000 0.257 164 G C 0.832 175.768 174.900 0.060 0.000 0.983 164 G CA 0.768 45.905 45.100 0.063 0.000 0.676 164 G HN 0.835 nan 8.290 nan 0.000 0.528 165 S N -1.063 114.676 115.700 0.065 0.000 2.406 165 S HA 0.150 4.621 4.470 0.002 0.000 0.228 165 S C 0.880 175.510 174.600 0.050 0.000 1.020 165 S CA 1.153 59.384 58.200 0.051 0.000 0.965 165 S CB 0.115 63.346 63.200 0.051 0.000 0.798 165 S HN 1.030 nan 8.310 nan 0.000 0.488 166 L N 1.666 122.935 121.223 0.076 0.000 2.298 166 L HA 0.563 4.904 4.340 0.002 0.000 0.284 166 L C 0.313 177.209 176.870 0.043 0.000 1.013 166 L CA -0.130 54.736 54.840 0.042 0.000 0.824 166 L CB 1.166 43.249 42.059 0.039 0.000 1.221 166 L HN 0.029 nan 8.230 nan 0.000 0.418 167 S N 0.841 116.540 115.700 -0.001 0.000 2.687 167 S HA 0.321 4.792 4.470 0.002 0.000 0.247 167 S C 0.253 174.816 174.600 -0.061 0.000 1.050 167 S CA -0.175 58.021 58.200 -0.007 0.000 1.063 167 S CB -0.028 63.176 63.200 0.007 0.000 1.039 167 S HN 0.548 nan 8.310 nan 0.000 0.580 168 S N 1.771 117.419 115.700 -0.087 0.000 2.451 168 S HA 0.789 5.260 4.470 0.002 0.000 0.301 168 S C 0.577 175.078 174.600 -0.164 0.000 1.116 168 S CA -0.229 57.905 58.200 -0.110 0.000 1.093 168 S CB 0.982 64.134 63.200 -0.079 0.000 1.017 168 S HN 1.200 nan 8.310 nan 0.000 0.482 172 H N 0.430 119.472 119.070 -0.047 0.000 3.177 172 H HA 0.503 5.060 4.556 0.002 0.000 0.314 172 H C -0.722 174.501 175.328 -0.176 0.000 1.059 172 H CA -0.396 55.545 56.048 -0.177 0.000 1.515 172 H CB 1.751 31.345 29.762 -0.280 0.000 1.672 172 H HN 0.631 nan 8.280 nan 0.000 0.514 173 T N 4.454 118.990 114.554 -0.030 0.000 2.794 173 T HA 0.176 4.527 4.350 0.002 0.000 0.304 173 T C 0.255 174.882 174.700 -0.122 0.000 0.973 173 T CA -0.529 61.581 62.100 0.016 0.000 0.972 173 T CB -0.342 68.567 68.868 0.068 0.000 0.952 173 T HN 0.210 nan 8.240 nan 0.000 0.509 174 F N 3.439 123.448 119.950 0.099 0.000 2.539 174 F HA 0.260 4.788 4.527 0.001 0.000 0.340 174 F C -1.529 174.311 175.800 0.068 0.000 1.185 174 F CA -1.712 56.329 58.000 0.069 0.000 1.333 174 F CB -0.245 38.791 39.000 0.060 0.000 1.152 174 F HN 0.330 nan 8.300 nan 0.000 0.602 175 P HA 0.228 nan 4.420 nan 0.000 0.274 175 P C -1.251 176.158 177.300 0.180 0.000 1.231 175 P CA -0.417 62.779 63.100 0.160 0.000 0.790 175 P CB 0.706 32.484 31.700 0.130 0.000 0.951 176 A N 2.376 125.292 122.820 0.160 0.000 2.454 176 A HA 0.332 4.653 4.320 0.002 0.000 0.260 176 A C -0.221 177.500 177.584 0.228 0.000 1.106 176 A CA 0.040 52.198 52.037 0.203 0.000 0.780 176 A CB -0.338 18.750 19.000 0.146 0.000 1.044 176 A HN 0.370 nan 8.150 nan 0.000 0.498 177 V N 4.588 124.633 119.914 0.218 0.000 2.384 177 V HA 0.245 4.366 4.120 0.002 0.000 0.287 177 V C 0.086 176.264 176.094 0.140 0.000 1.020 177 V CA -0.470 61.930 62.300 0.168 0.000 0.850 177 V CB 1.340 33.224 31.823 0.102 0.000 0.987 177 V HN 0.840 nan 8.190 nan 0.000 0.436 178 L N 6.418 127.674 121.223 0.055 0.000 2.433 178 L HA 0.211 4.552 4.340 0.002 0.000 0.275 178 L C 1.290 178.072 176.870 -0.147 0.000 1.128 178 L CA 0.542 55.211 54.840 -0.285 0.000 0.875 178 L CB 0.542 42.301 42.059 -0.499 0.000 1.171 178 L HN 0.887 nan 8.230 nan 0.000 0.463 179 Q N 3.059 122.786 119.800 -0.122 0.000 1.786 179 Q HA 0.249 4.590 4.340 0.002 0.000 0.353 179 Q C 0.145 176.082 176.000 -0.105 0.000 0.943 179 Q CA -0.230 55.527 55.803 -0.077 0.000 0.879 179 Q CB -0.322 28.392 28.738 -0.040 0.000 1.049 179 Q HN 0.655 nan 8.270 nan 0.000 0.435 184 L N 1.537 122.580 121.223 -0.300 0.000 2.346 184 L HA 0.452 4.793 4.340 0.002 0.000 0.274 184 L C -0.616 176.071 176.870 -0.306 0.000 1.007 184 L CA -0.810 53.873 54.840 -0.262 0.000 0.818 184 L CB 1.479 43.468 42.059 -0.117 0.000 1.284 184 L HN -0.143 nan 8.230 nan 0.000 0.424 185 Y N 0.802 120.940 120.300 -0.269 0.000 2.301 185 Y HA 0.364 4.915 4.550 0.002 0.000 0.325 185 Y C 0.752 176.525 175.900 -0.212 0.000 1.203 185 Y CA -0.118 57.772 58.100 -0.351 0.000 1.255 185 Y CB 1.347 39.363 38.460 -0.740 0.000 1.232 185 Y HN 0.434 nan 8.280 nan 0.000 0.501 186 T N 3.608 118.256 114.554 0.157 0.000 2.916 186 T HA 0.743 5.094 4.350 0.002 0.000 0.292 186 T C -1.580 173.276 174.700 0.260 0.000 1.064 186 T CA -0.800 61.426 62.100 0.210 0.000 1.011 186 T CB 1.637 70.579 68.868 0.123 0.000 1.152 186 T HN 0.576 nan 8.240 nan 0.000 0.510 187 L N 1.440 122.797 121.223 0.224 0.000 2.643 187 L HA 0.656 4.997 4.340 0.002 0.000 0.257 187 L C -1.235 175.728 176.870 0.154 0.000 0.922 187 L CA -0.359 54.599 54.840 0.198 0.000 0.909 187 L CB 1.706 43.892 42.059 0.212 0.000 1.424 187 L HN 0.808 nan 8.230 nan 0.000 0.422 188 S N 2.041 117.855 115.700 0.191 0.000 2.600 188 S HA 0.895 5.366 4.470 0.002 0.000 0.300 188 S C -0.755 174.066 174.600 0.368 0.000 1.087 188 S CA -0.585 57.736 58.200 0.202 0.000 0.965 188 S CB 1.882 65.148 63.200 0.111 0.000 1.089 188 S HN 0.815 nan 8.310 nan 0.000 0.496 189 S N 0.741 116.663 115.700 0.370 0.000 2.541 189 S HA 0.719 5.190 4.470 0.002 0.000 0.280 189 S C -0.709 174.207 174.600 0.527 0.000 1.112 189 S CA -0.549 57.947 58.200 0.493 0.000 0.925 189 S CB 1.310 64.783 63.200 0.455 0.000 1.067 189 S HN 1.288 nan 8.310 nan 0.000 0.479 190 S N 2.734 118.710 115.700 0.460 0.000 2.525 190 S HA 0.778 5.248 4.470 0.002 0.000 0.290 190 S C -0.492 174.097 174.600 -0.019 0.000 1.152 190 S CA -0.669 57.683 58.200 0.252 0.000 1.072 190 S CB 1.402 64.767 63.200 0.275 0.000 1.027 190 S HN 0.994 nan 8.310 nan 0.000 0.500 191 V N 2.441 122.116 119.914 -0.398 0.000 2.680 191 V HA 0.796 4.917 4.120 0.002 0.000 0.309 191 V C -0.960 174.892 176.094 -0.403 0.000 1.052 191 V CA -0.160 61.735 62.300 -0.676 0.000 0.908 191 V CB 2.187 33.119 31.823 -1.484 0.000 1.001 191 V HN 1.143 nan 8.190 nan 0.000 0.431 192 T N 6.091 120.471 114.554 -0.291 0.000 2.881 192 T HA 0.662 5.012 4.350 0.002 0.000 0.291 192 T C -0.547 174.056 174.700 -0.161 0.000 0.990 192 T CA -0.342 61.651 62.100 -0.177 0.000 0.976 192 T CB 1.262 70.073 68.868 -0.096 0.000 0.970 192 T HN 1.098 nan 8.240 nan 0.000 0.438 193 V N 0.231 120.072 119.914 -0.121 0.000 3.158 193 V HA 0.929 5.050 4.120 0.002 0.000 0.311 193 V C 0.295 176.381 176.094 -0.014 0.000 1.181 193 V CA -1.196 61.061 62.300 -0.071 0.000 1.054 193 V CB 1.450 33.238 31.823 -0.059 0.000 1.085 193 V HN 0.906 nan 8.190 nan 0.000 0.446 194 T N -1.159 113.400 114.554 0.008 0.000 2.816 194 T HA 0.309 4.660 4.350 0.002 0.000 0.282 194 T C 1.092 175.827 174.700 0.058 0.000 0.993 194 T CA 0.317 62.431 62.100 0.024 0.000 0.994 194 T CB 0.982 69.859 68.868 0.014 0.000 1.025 194 T HN 0.894 nan 8.240 nan 0.000 0.529 195 S N 0.839 116.575 115.700 0.059 0.000 2.442 195 S HA -0.025 4.446 4.470 0.002 0.000 0.236 195 S C 1.329 175.963 174.600 0.057 0.000 1.007 195 S CA 0.583 58.829 58.200 0.077 0.000 0.965 195 S CB -0.576 62.658 63.200 0.055 0.000 0.773 195 S HN 0.875 nan 8.310 nan 0.000 0.504 199 W N 4.809 126.104 121.300 -0.009 0.000 2.702 199 W HA 0.674 5.335 4.660 0.002 0.000 0.331 199 W C -3.058 173.463 176.519 0.003 0.000 1.049 199 W CA -2.018 55.327 57.345 0.000 0.000 1.230 199 W CB 1.478 30.935 29.460 -0.005 0.000 1.408 199 W HN -0.072 nan 8.180 nan 0.000 0.492 203 Q N 1.819 121.606 119.800 -0.021 0.000 2.397 203 Q HA 0.793 5.134 4.340 0.002 0.000 0.275 203 Q C -0.873 175.179 176.000 0.087 0.000 1.090 203 Q CA -0.853 54.968 55.803 0.029 0.000 0.809 203 Q CB 1.775 30.543 28.738 0.050 0.000 1.362 203 Q HN 0.236 nan 8.270 nan 0.000 0.431 204 S N 1.889 117.654 115.700 0.107 0.000 2.592 204 S HA 0.568 5.038 4.470 0.002 0.000 0.271 204 S C 0.082 174.840 174.600 0.264 0.000 1.326 204 S CA -0.621 57.696 58.200 0.193 0.000 1.024 204 S CB 0.490 63.770 63.200 0.134 0.000 0.921 204 S HN 0.558 nan 8.310 nan 0.000 0.527 205 I N 1.607 122.394 120.570 0.361 0.000 2.530 205 I HA 0.473 4.644 4.170 0.002 0.000 0.297 205 I C 0.065 176.348 176.117 0.276 0.000 1.011 205 I CA -0.451 61.026 61.300 0.295 0.000 1.107 205 I CB 2.149 40.274 38.000 0.208 0.000 1.285 205 I HN 0.691 nan 8.210 nan 0.000 0.436 209 N N 2.988 121.458 118.700 -0.383 0.000 2.354 209 N HA 0.763 5.504 4.740 0.002 0.000 0.287 209 N C -1.162 174.208 175.510 -0.233 0.000 1.016 209 N CA -0.532 52.383 53.050 -0.226 0.000 0.871 209 N CB 2.183 40.584 38.487 -0.144 0.000 1.299 209 N HN 0.539 nan 8.380 nan 0.000 0.482 210 V N 0.886 120.685 119.914 -0.191 0.000 2.735 210 V HA 0.929 5.050 4.120 0.002 0.000 0.310 210 V C -0.677 175.335 176.094 -0.137 0.000 1.061 210 V CA -0.720 61.466 62.300 -0.191 0.000 0.913 210 V CB 1.616 33.306 31.823 -0.222 0.000 1.005 210 V HN 0.799 nan 8.190 nan 0.000 0.428 211 A N 2.265 125.014 122.820 -0.119 0.000 2.488 211 A HA 0.696 5.017 4.320 0.002 0.000 0.298 211 A C -1.194 176.375 177.584 -0.025 0.000 1.044 211 A CA -0.494 51.505 52.037 -0.064 0.000 0.693 211 A CB 1.380 20.346 19.000 -0.056 0.000 1.272 211 A HN 0.991 nan 8.150 nan 0.000 0.402 212 H N 4.048 123.040 119.070 -0.130 0.000 2.725 212 H HA 0.333 4.890 4.556 0.002 0.000 0.283 212 H C -2.246 173.038 175.328 -0.073 0.000 1.110 212 H CA -2.141 53.833 56.048 -0.123 0.000 1.289 212 H CB 1.657 31.352 29.762 -0.111 0.000 1.400 212 H HN 0.378 nan 8.280 nan 0.000 0.493 213 P HA -0.018 nan 4.420 nan 0.000 0.222 213 P C 1.123 178.251 177.300 -0.287 0.000 1.153 213 P CA 0.701 63.690 63.100 -0.185 0.000 0.798 213 P CB 0.252 31.879 31.700 -0.122 0.000 0.796 214 A N -1.095 121.392 122.820 -0.557 0.000 2.248 214 A HA 0.049 4.370 4.320 0.002 0.000 0.210 214 A C 2.016 179.399 177.584 -0.335 0.000 1.174 214 A CA 1.506 53.263 52.037 -0.467 0.000 0.750 214 A CB -0.917 17.757 19.000 -0.544 0.000 0.780 214 A HN 0.204 nan 8.150 nan 0.000 0.478 215 S N -1.933 113.601 115.700 -0.276 0.000 2.700 215 S HA 0.178 4.649 4.470 0.002 0.000 0.272 215 S C 0.258 174.840 174.600 -0.030 0.000 1.052 215 S CA 0.752 58.918 58.200 -0.057 0.000 1.317 215 S CB -0.007 63.257 63.200 0.107 0.000 1.212 215 S HN 0.774 nan 8.310 nan 0.000 0.675 216 S N 1.726 117.390 115.700 -0.059 0.000 3.711 216 S HA -0.119 4.352 4.470 0.002 0.000 0.374 216 S C -0.160 174.437 174.600 -0.005 0.000 0.969 216 S CA 0.993 59.174 58.200 -0.032 0.000 1.198 216 S CB -2.102 61.081 63.200 -0.029 0.000 0.903 216 S HN 0.614 nan 8.310 nan 0.000 0.493 217 T N 1.832 116.396 114.554 0.016 0.000 2.771 217 T HA 0.589 4.940 4.350 0.002 0.000 0.281 217 T C -0.006 174.692 174.700 -0.004 0.000 0.982 217 T CA -0.650 61.463 62.100 0.021 0.000 0.978 217 T CB 1.462 70.369 68.868 0.066 0.000 0.930 217 T HN 0.349 nan 8.240 nan 0.000 0.447 218 K N 3.188 123.574 120.400 -0.024 0.000 2.690 218 K HA 0.552 4.873 4.320 0.002 0.000 0.243 218 K C -1.796 174.777 176.600 -0.046 0.000 0.982 218 K CA -0.528 55.736 56.287 -0.039 0.000 0.955 218 K CB 0.631 33.112 32.500 -0.032 0.000 1.185 218 K HN 0.363 nan 8.250 nan 0.000 0.467 219 V N 3.482 123.356 119.914 -0.067 0.000 2.628 219 V HA 0.595 4.716 4.120 0.002 0.000 0.306 219 V C -1.139 174.906 176.094 -0.082 0.000 1.045 219 V CA -0.727 61.532 62.300 -0.070 0.000 0.905 219 V CB 2.120 33.891 31.823 -0.085 0.000 0.997 219 V HN 0.819 nan 8.190 nan 0.000 0.436 220 D N 3.500 123.863 120.400 -0.060 0.000 2.620 220 D HA 0.393 5.034 4.640 0.002 0.000 0.252 220 D C -0.761 175.516 176.300 -0.038 0.000 1.207 220 D CA -0.629 53.334 54.000 -0.062 0.000 0.884 220 D CB 1.863 42.641 40.800 -0.037 0.000 1.262 220 D HN 0.208 nan 8.370 nan 0.000 0.552 221 K N 1.886 122.255 120.400 -0.051 0.000 2.293 221 K HA 0.255 4.576 4.320 0.002 0.000 0.267 221 K C 0.050 176.668 176.600 0.030 0.000 1.010 221 K CA -0.756 55.526 56.287 -0.009 0.000 0.875 221 K CB 2.107 34.594 32.500 -0.023 0.000 1.106 221 K HN 0.150 nan 8.250 nan 0.000 0.450 222 K N 3.758 124.197 120.400 0.066 0.000 2.379 222 K HA 0.247 4.568 4.320 0.002 0.000 0.284 222 K C 0.808 177.497 176.600 0.149 0.000 1.044 222 K CA -0.101 56.255 56.287 0.115 0.000 0.974 222 K CB 0.830 33.398 32.500 0.114 0.000 0.962 222 K HN 0.497 nan 8.250 nan 0.000 0.474 227 P HA 0.052 nan 4.420 nan 0.000 0.267 227 P C -0.455 176.936 177.300 0.153 0.000 1.200 227 P CA 0.072 63.325 63.100 0.255 0.000 0.772 227 P CB 0.601 32.333 31.700 0.054 0.000 0.855 228 R N 0.000 120.585 120.500 0.142 0.000 2.786 228 R HA 0.000 4.341 4.340 0.002 0.000 0.208 228 R CA 0.000 56.155 56.100 0.092 0.000 0.921 228 R CB 0.000 30.351 30.300 0.084 0.000 0.687 228 R HN 0.000 nan 8.270 nan 0.000 0.535