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 2vsi_1_B DATA FIRST_RESID 0 DATA SEQUENCE HMIYAGILAG GTGTXXXXXX LPKQFLELGD RPILIHTIEK FVLEPSIEKI DATA SEQUENCE VVGVHGDWVS HAEDLVDKYL PLYKERIIIT KGGADRNTSI KNIIEAIDAY DATA SEQUENCE RPLTPEDIVV THDSVRPFIT LRMIQDNIQL AQNHDAVDTV VEAVDTIVES DATA SEQUENCE TNGQFITDIP NRAHLYQGQT PQTFRCKDFM DLYGSLSDEE KEILTDACKI DATA SEQUENCE FVIKGKDVAL AKGEYSNLKI TTVTDLKIAK SMI 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.320 175.328 -0.013 0.000 0.993 0 H CA 0.000 56.056 56.048 0.013 0.000 1.023 0 H CB 0.000 29.781 29.762 0.032 0.000 1.292 1 M N 1.010 120.687 119.600 0.128 0.000 2.471 1 M HA 0.498 4.971 4.480 -0.011 0.000 0.309 1 M C -0.600 175.646 176.300 -0.089 0.000 1.186 1 M CA -0.546 54.709 55.300 -0.074 0.000 1.008 1 M CB 1.445 34.003 32.600 -0.070 0.000 1.551 1 M HN 0.560 nan 8.290 nan 0.000 0.477 2 I N 1.349 121.717 120.570 -0.337 0.000 2.478 2 I HA 0.368 4.532 4.170 -0.011 0.000 0.287 2 I C -1.533 174.329 176.117 -0.425 0.000 1.042 2 I CA -0.531 60.631 61.300 -0.231 0.000 1.067 2 I CB 1.707 39.620 38.000 -0.146 0.000 1.233 2 I HN 0.524 nan 8.210 nan 0.000 0.431 3 Y N 3.873 124.162 120.300 -0.017 0.000 2.509 3 Y HA 0.748 5.291 4.550 -0.011 0.000 0.341 3 Y C 0.303 176.118 175.900 -0.143 0.000 1.038 3 Y CA -1.013 57.049 58.100 -0.063 0.000 1.089 3 Y CB 1.983 40.417 38.460 -0.045 0.000 1.241 3 Y HN 0.545 nan 8.280 nan 0.000 0.468 4 A N 1.088 123.872 122.820 -0.060 0.000 2.276 4 A HA 0.691 5.005 4.320 -0.011 0.000 0.316 4 A C 0.122 177.529 177.584 -0.295 0.000 1.229 4 A CA -0.318 51.520 52.037 -0.332 0.000 0.851 4 A CB 0.009 18.619 19.000 -0.651 0.000 1.165 4 A HN 0.929 nan 8.150 nan 0.000 0.513 5 G N 2.640 111.251 108.800 -0.314 0.000 2.603 5 G HA2 0.513 4.467 3.960 -0.011 0.000 0.324 5 G HA3 0.513 4.467 3.960 -0.011 0.000 0.324 5 G C -0.417 174.345 174.900 -0.231 0.000 1.178 5 G CA -0.308 44.652 45.100 -0.234 0.000 1.023 5 G HN 0.545 nan 8.290 nan 0.000 0.482 6 I N 4.123 124.571 120.570 -0.204 0.000 2.291 6 I HA 0.141 4.304 4.170 -0.011 0.000 0.292 6 I C -0.164 175.898 176.117 -0.092 0.000 1.064 6 I CA -0.874 60.339 61.300 -0.145 0.000 1.269 6 I CB 1.288 39.210 38.000 -0.129 0.000 1.418 6 I HN 0.130 nan 8.210 nan 0.000 0.485 7 L N 6.376 127.547 121.223 -0.086 0.000 2.485 7 L HA 0.215 4.549 4.340 -0.011 0.000 0.279 7 L C 0.935 177.760 176.870 -0.075 0.000 1.124 7 L CA 0.299 55.097 54.840 -0.070 0.000 0.888 7 L CB 0.153 42.170 42.059 -0.070 0.000 1.217 7 L HN 0.723 nan 8.230 nan 0.000 0.464 8 A N 2.962 125.749 122.820 -0.056 0.000 2.676 8 A HA 0.658 4.971 4.320 -0.011 0.000 0.258 8 A C 0.458 178.009 177.584 -0.056 0.000 0.898 8 A CA 0.182 52.165 52.037 -0.090 0.000 1.087 8 A CB 0.413 19.370 19.000 -0.071 0.000 1.214 8 A HN 0.738 nan 8.150 nan 0.000 0.474 9 G N -1.023 107.771 108.800 -0.010 0.000 2.658 9 G HA2 0.688 4.641 3.960 -0.011 0.000 0.301 9 G HA3 0.688 4.641 3.960 -0.011 0.000 0.301 9 G C -0.509 174.468 174.900 0.129 0.000 1.481 9 G CA 0.376 45.524 45.100 0.081 0.000 0.931 9 G HN 1.734 nan 8.290 nan 0.000 0.573 10 G N -0.330 108.564 108.800 0.156 0.000 2.358 10 G HA2 0.779 4.732 3.960 -0.011 0.000 0.301 10 G HA3 0.779 4.732 3.960 -0.011 0.000 0.301 10 G C -0.473 174.479 174.900 0.087 0.000 1.539 10 G CA 0.729 45.948 45.100 0.198 0.000 0.893 10 G HN 1.715 nan 8.290 nan 0.000 0.636 11 T N -2.193 112.423 114.554 0.104 0.000 2.773 11 T HA 0.879 5.222 4.350 -0.011 0.000 0.278 11 T C 1.169 175.902 174.700 0.055 0.000 1.011 11 T CA 0.287 62.404 62.100 0.029 0.000 1.014 11 T CB 1.722 70.573 68.868 -0.029 0.000 1.293 11 T HN 2.613 nan 8.240 nan 0.000 0.554 12 G N 0.326 109.148 108.800 0.037 0.000 2.254 12 G HA2 -0.199 3.754 3.960 -0.011 0.000 0.225 12 G HA3 -0.199 3.754 3.960 -0.011 0.000 0.225 12 G C 0.382 175.297 174.900 0.025 0.000 1.003 12 G CA 0.443 45.566 45.100 0.038 0.000 0.622 12 G HN 1.389 nan 8.290 nan 0.000 0.507 21 P HA -0.065 nan 4.420 nan 0.000 0.264 21 P C 0.190 177.386 177.300 -0.174 0.000 1.156 21 P CA 0.283 63.308 63.100 -0.126 0.000 0.756 21 P CB 0.649 32.261 31.700 -0.147 0.000 0.764 22 K N 2.568 122.860 120.400 -0.181 0.000 2.358 22 K HA -0.017 4.296 4.320 -0.011 0.000 0.197 22 K C 1.574 178.025 176.600 -0.248 0.000 1.025 22 K CA 0.143 56.332 56.287 -0.164 0.000 1.104 22 K CB 0.404 32.844 32.500 -0.101 0.000 0.855 22 K HN 0.574 nan 8.250 nan 0.000 0.531 23 Q N 0.043 119.577 119.800 -0.443 0.000 2.368 23 Q HA -0.118 4.215 4.340 -0.011 0.000 0.210 23 Q C 0.572 176.224 176.000 -0.580 0.000 0.982 23 Q CA 1.363 56.817 55.803 -0.582 0.000 0.884 23 Q CB -0.365 27.907 28.738 -0.776 0.000 0.933 23 Q HN 0.254 nan 8.270 nan 0.000 0.460 24 F N 0.670 120.546 119.950 -0.124 0.000 2.639 24 F HA 0.388 4.909 4.527 -0.011 0.000 0.302 24 F C 0.634 176.427 175.800 -0.011 0.000 1.097 24 F CA -0.627 57.347 58.000 -0.044 0.000 1.294 24 F CB 0.296 39.276 39.000 -0.035 0.000 1.027 24 F HN -0.126 nan 8.300 nan 0.000 0.550 25 L N 0.636 121.896 121.223 0.062 0.000 2.375 25 L HA 0.228 4.561 4.340 -0.011 0.000 0.271 25 L C 0.717 177.610 176.870 0.040 0.000 1.107 25 L CA -0.543 54.329 54.840 0.053 0.000 0.806 25 L CB 1.059 43.126 42.059 0.014 0.000 1.146 25 L HN 0.061 nan 8.230 nan 0.000 0.447 26 E N 3.101 123.332 120.200 0.052 0.000 2.417 26 E HA 0.095 4.438 4.350 -0.011 0.000 0.261 26 E C -1.106 175.517 176.600 0.038 0.000 1.000 26 E CA -0.094 56.333 56.400 0.046 0.000 0.919 26 E CB 0.665 30.403 29.700 0.064 0.000 0.955 26 E HN 0.344 nan 8.360 nan 0.000 0.455 27 L N 6.282 127.537 121.223 0.053 0.000 2.345 27 L HA 0.357 4.691 4.340 -0.011 0.000 0.274 27 L C 0.768 177.693 176.870 0.091 0.000 0.999 27 L CA 0.542 55.389 54.840 0.013 0.000 0.849 27 L CB 0.510 42.483 42.059 -0.142 0.000 1.220 27 L HN 1.017 nan 8.230 nan 0.000 0.422 28 G N 4.410 113.252 108.800 0.069 0.000 5.431 28 G HA2 -0.391 3.562 3.960 -0.011 0.000 0.322 28 G HA3 -0.391 3.562 3.960 -0.011 0.000 0.322 28 G C 0.524 175.488 174.900 0.106 0.000 1.370 28 G CA 0.732 45.889 45.100 0.096 0.000 0.963 28 G HN 0.773 nan 8.290 nan 0.000 0.797 29 D N -0.144 120.337 120.400 0.135 0.000 2.186 29 D HA 0.101 4.735 4.640 -0.011 0.000 0.316 29 D C 1.007 177.346 176.300 0.065 0.000 1.071 29 D CA 0.007 54.078 54.000 0.119 0.000 0.869 29 D CB 0.461 41.342 40.800 0.136 0.000 1.623 29 D HN 0.572 nan 8.370 nan 0.000 0.531 30 R N 1.264 121.746 120.500 -0.031 0.000 2.486 30 R HA 0.532 4.866 4.340 -0.011 0.000 0.286 30 R C -2.573 173.595 176.300 -0.220 0.000 0.999 30 R CA -1.665 54.180 56.100 -0.425 0.000 0.993 30 R CB 1.221 31.125 30.300 -0.660 0.000 1.084 30 R HN 0.009 nan 8.270 nan 0.000 0.487 31 P HA 0.008 nan 4.420 nan 0.000 0.269 31 P C 0.511 177.805 177.300 -0.009 0.000 1.215 31 P CA 0.155 63.197 63.100 -0.097 0.000 0.780 31 P CB 0.503 32.165 31.700 -0.064 0.000 0.898 32 I N 1.491 122.064 120.570 0.005 0.000 2.163 32 I HA -0.272 3.891 4.170 -0.011 0.000 0.243 32 I C 2.210 178.311 176.117 -0.026 0.000 1.085 32 I CA 1.457 62.750 61.300 -0.012 0.000 1.347 32 I CB -0.588 37.351 38.000 -0.102 0.000 1.044 32 I HN 0.351 nan 8.210 nan 0.000 0.408 33 L N 0.905 122.080 121.223 -0.080 0.000 2.043 33 L HA -0.252 4.081 4.340 -0.011 0.000 0.212 33 L C 2.355 179.213 176.870 -0.021 0.000 1.075 33 L CA 1.972 56.773 54.840 -0.065 0.000 0.752 33 L CB -0.520 41.490 42.059 -0.081 0.000 0.891 33 L HN 0.119 nan 8.230 nan 0.000 0.432 34 I N -0.642 119.893 120.570 -0.058 0.000 2.179 34 I HA -0.302 3.862 4.170 -0.011 0.000 0.242 34 I C 2.623 178.673 176.117 -0.110 0.000 1.088 34 I CA 1.495 62.732 61.300 -0.105 0.000 1.357 34 I CB -1.708 36.139 38.000 -0.255 0.000 1.051 34 I HN 0.434 nan 8.210 nan 0.000 0.409 35 H N 0.773 119.771 119.070 -0.118 0.000 2.321 35 H HA -0.167 4.383 4.556 -0.010 0.000 0.295 35 H C 2.253 177.518 175.328 -0.105 0.000 1.102 35 H CA 2.305 58.272 56.048 -0.135 0.000 1.266 35 H CB -0.538 29.091 29.762 -0.221 0.000 1.363 35 H HN 0.329 nan 8.280 nan 0.000 0.492 36 T N 1.489 116.075 114.554 0.054 0.000 2.652 36 T HA -0.119 4.224 4.350 -0.011 0.000 0.267 36 T C 2.378 177.180 174.700 0.169 0.000 1.039 36 T CA 1.362 63.519 62.100 0.095 0.000 1.153 36 T CB -0.381 68.567 68.868 0.134 0.000 0.863 36 T HN 0.251 nan 8.240 nan 0.000 0.428 37 I N 0.987 121.633 120.570 0.128 0.000 2.264 37 I HA -0.181 3.983 4.170 -0.011 0.000 0.248 37 I C 2.599 178.775 176.117 0.097 0.000 1.111 37 I CA 1.382 62.767 61.300 0.143 0.000 1.382 37 I CB -0.509 37.533 38.000 0.070 0.000 1.060 37 I HN 0.336 nan 8.210 nan 0.000 0.418 38 E N 0.773 120.984 120.200 0.019 0.000 2.160 38 E HA -0.221 4.122 4.350 -0.011 0.000 0.195 38 E C 2.088 178.628 176.600 -0.099 0.000 0.991 38 E CA 0.914 57.286 56.400 -0.047 0.000 0.810 38 E CB 0.081 29.752 29.700 -0.049 0.000 0.742 38 E HN 0.305 nan 8.360 nan 0.000 0.466 39 K N -0.002 120.327 120.400 -0.120 0.000 2.097 39 K HA -0.094 4.219 4.320 -0.011 0.000 0.205 39 K C 1.767 178.146 176.600 -0.369 0.000 1.050 39 K CA 1.038 57.154 56.287 -0.284 0.000 0.938 39 K CB -0.290 31.955 32.500 -0.426 0.000 0.718 39 K HN 0.177 nan 8.250 nan 0.000 0.442 40 F N 0.740 120.599 119.950 -0.152 0.000 2.558 40 F HA -0.100 4.421 4.527 -0.011 0.000 0.298 40 F C 2.099 177.801 175.800 -0.163 0.000 1.119 40 F CA 0.399 58.308 58.000 -0.151 0.000 1.451 40 F CB -0.541 38.379 39.000 -0.133 0.000 1.091 40 F HN -0.195 nan 8.300 nan 0.000 0.563 41 V N -1.973 117.903 119.914 -0.064 0.000 2.809 41 V HA -0.153 3.960 4.120 -0.011 0.000 0.256 41 V C 1.916 177.873 176.094 -0.229 0.000 1.080 41 V CA 1.182 63.351 62.300 -0.218 0.000 1.102 41 V CB -0.916 30.601 31.823 -0.510 0.000 0.705 41 V HN 0.367 nan 8.190 nan 0.000 0.475 42 L N 0.266 121.374 121.223 -0.191 0.000 2.042 42 L HA -0.049 4.284 4.340 -0.011 0.000 0.210 42 L C 1.588 178.384 176.870 -0.124 0.000 1.076 42 L CA 1.459 56.204 54.840 -0.158 0.000 0.749 42 L CB -0.572 41.393 42.059 -0.157 0.000 0.893 42 L HN 0.409 nan 8.230 nan 0.000 0.432 43 E N 1.676 121.809 120.200 -0.112 0.000 2.238 43 E HA -0.001 4.343 4.350 -0.011 0.000 0.264 43 E C -1.506 175.052 176.600 -0.070 0.000 1.136 43 E CA -1.858 54.493 56.400 -0.081 0.000 0.929 43 E CB 0.646 30.312 29.700 -0.057 0.000 1.010 43 E HN 0.040 nan 8.360 nan 0.000 0.440 44 P HA -0.138 nan 4.420 nan 0.000 0.222 44 P C 0.691 177.956 177.300 -0.058 0.000 1.147 44 P CA 0.947 64.013 63.100 -0.057 0.000 0.790 44 P CB 0.281 31.952 31.700 -0.048 0.000 0.780 45 S N -1.203 114.458 115.700 -0.065 0.000 2.524 45 S HA 0.086 4.550 4.470 -0.011 0.000 0.216 45 S C 0.982 175.521 174.600 -0.102 0.000 0.987 45 S CA -0.296 57.855 58.200 -0.080 0.000 0.909 45 S CB -0.907 62.243 63.200 -0.083 0.000 0.781 45 S HN 0.015 nan 8.310 nan 0.000 0.521 46 I N 3.079 123.599 120.570 -0.085 0.000 2.421 46 I HA 0.132 4.295 4.170 -0.011 0.000 0.291 46 I C 1.606 177.646 176.117 -0.129 0.000 1.089 46 I CA -0.362 60.874 61.300 -0.107 0.000 1.354 46 I CB 0.641 38.619 38.000 -0.036 0.000 1.413 46 I HN 0.191 nan 8.210 nan 0.000 0.513 47 E N 6.298 126.358 120.200 -0.233 0.000 2.002 47 E HA -0.123 4.220 4.350 -0.011 0.000 0.205 47 E C 0.380 176.933 176.600 -0.078 0.000 1.020 47 E CA 1.529 57.815 56.400 -0.191 0.000 0.856 47 E CB 0.227 29.698 29.700 -0.381 0.000 0.788 47 E HN 0.532 nan 8.360 nan 0.000 0.477 48 K N -0.036 120.353 120.400 -0.019 0.000 2.340 48 K HA 0.515 4.828 4.320 -0.011 0.000 0.244 48 K C -0.398 176.224 176.600 0.038 0.000 0.973 48 K CA -0.615 55.677 56.287 0.007 0.000 0.828 48 K CB 1.955 34.389 32.500 -0.110 0.000 1.226 48 K HN 0.005 nan 8.250 nan 0.000 0.437 49 I N 2.185 122.735 120.570 -0.032 0.000 2.359 49 I HA 0.161 4.325 4.170 -0.011 0.000 0.284 49 I C -0.527 175.540 176.117 -0.083 0.000 1.018 49 I CA -0.977 60.278 61.300 -0.076 0.000 1.173 49 I CB 1.467 39.416 38.000 -0.084 0.000 1.326 49 I HN 0.106 nan 8.210 nan 0.000 0.462 50 V N 7.348 127.206 119.914 -0.094 0.000 2.385 50 V HA 0.280 4.394 4.120 -0.011 0.000 0.269 50 V C 0.240 176.278 176.094 -0.094 0.000 1.043 50 V CA -0.586 61.658 62.300 -0.093 0.000 0.906 50 V CB 1.437 33.196 31.823 -0.107 0.000 0.995 50 V HN 0.371 nan 8.190 nan 0.000 0.467 51 V N 3.928 123.808 119.914 -0.056 0.000 2.435 51 V HA 0.662 4.776 4.120 -0.011 0.000 0.290 51 V C 0.801 176.893 176.094 -0.004 0.000 1.030 51 V CA -0.308 61.972 62.300 -0.033 0.000 0.881 51 V CB 1.753 33.576 31.823 0.001 0.000 0.983 51 V HN 0.944 nan 8.190 nan 0.000 0.445 52 G N 4.151 112.947 108.800 -0.006 0.000 2.800 52 G HA2 0.563 4.516 3.960 -0.011 0.000 0.340 52 G HA3 0.563 4.516 3.960 -0.011 0.000 0.340 52 G C -0.393 174.542 174.900 0.059 0.000 1.089 52 G CA -0.303 44.806 45.100 0.016 0.000 1.144 52 G HN 0.800 nan 8.290 nan 0.000 0.461 53 V N -0.112 119.874 119.914 0.121 0.000 3.096 53 V HA 0.557 4.670 4.120 -0.011 0.000 0.319 53 V C 0.610 176.857 176.094 0.256 0.000 1.082 53 V CA -1.418 61.015 62.300 0.222 0.000 1.022 53 V CB 1.458 33.492 31.823 0.351 0.000 1.103 53 V HN 0.674 nan 8.190 nan 0.000 0.455 54 H N 0.781 120.011 119.070 0.267 0.000 2.852 54 H HA 0.119 4.668 4.556 -0.011 0.000 0.362 54 H C 1.439 176.930 175.328 0.271 0.000 1.122 54 H CA 1.017 57.237 56.048 0.286 0.000 1.419 54 H CB 1.629 31.647 29.762 0.427 0.000 1.401 54 H HN 0.981 nan 8.280 nan 0.000 0.609 55 G N 3.051 111.665 108.800 -0.310 0.000 2.469 55 G HA2 -0.295 3.658 3.960 -0.011 0.000 0.219 55 G HA3 -0.295 3.658 3.960 -0.011 0.000 0.219 55 G C 1.098 176.022 174.900 0.041 0.000 1.150 55 G CA 0.922 45.941 45.100 -0.135 0.000 0.763 55 G HN 0.642 nan 8.290 nan 0.000 0.561 56 D N -0.589 119.936 120.400 0.207 0.000 2.310 56 D HA -0.030 4.604 4.640 -0.011 0.000 0.212 56 D C 1.522 177.682 176.300 -0.234 0.000 0.965 56 D CA 0.501 54.492 54.000 -0.016 0.000 0.879 56 D CB -0.142 40.605 40.800 -0.087 0.000 0.921 56 D HN 0.662 nan 8.370 nan 0.000 0.510 57 W N -0.321 121.071 121.300 0.154 0.000 3.127 57 W HA 0.177 4.832 4.660 -0.010 0.000 0.344 57 W C 1.810 178.377 176.519 0.081 0.000 1.151 57 W CA -0.221 57.167 57.345 0.072 0.000 1.765 57 W CB -0.054 29.476 29.460 0.117 0.000 1.085 57 W HN -0.260 nan 8.180 nan 0.000 0.596 58 V N 0.879 120.936 119.914 0.238 0.000 2.250 58 V HA -0.415 3.698 4.120 -0.011 0.000 0.250 58 V C 2.447 178.611 176.094 0.115 0.000 1.060 58 V CA 2.779 65.174 62.300 0.157 0.000 1.030 58 V CB -1.366 30.510 31.823 0.089 0.000 0.643 58 V HN 0.341 nan 8.190 nan 0.000 0.445 59 S N -0.534 115.212 115.700 0.076 0.000 2.387 59 S HA -0.256 4.208 4.470 -0.011 0.000 0.226 59 S C 1.954 176.594 174.600 0.067 0.000 1.026 59 S CA 1.487 59.716 58.200 0.049 0.000 0.972 59 S CB -0.718 62.491 63.200 0.015 0.000 0.814 59 S HN 0.771 nan 8.310 nan 0.000 0.477 60 H N 2.343 121.411 119.070 -0.003 0.000 2.352 60 H HA 0.096 4.646 4.556 -0.011 0.000 0.299 60 H C 2.103 177.449 175.328 0.029 0.000 1.097 60 H CA 1.773 57.820 56.048 -0.002 0.000 1.311 60 H CB -0.775 28.996 29.762 0.015 0.000 1.377 60 H HN 0.486 nan 8.280 nan 0.000 0.504 61 A N 0.502 123.323 122.820 0.001 0.000 1.898 61 A HA -0.142 4.172 4.320 -0.011 0.000 0.216 61 A C 2.296 179.886 177.584 0.011 0.000 1.181 61 A CA 1.549 53.603 52.037 0.028 0.000 0.620 61 A CB -0.491 18.624 19.000 0.191 0.000 0.819 61 A HN 0.640 nan 8.150 nan 0.000 0.442 62 E N -0.069 120.146 120.200 0.026 0.000 2.085 62 E HA -0.224 4.119 4.350 -0.011 0.000 0.194 62 E C 1.496 178.097 176.600 0.000 0.000 0.994 62 E CA 1.468 57.879 56.400 0.018 0.000 0.801 62 E CB -0.178 29.534 29.700 0.021 0.000 0.743 62 E HN 0.567 nan 8.360 nan 0.000 0.453 63 D N 0.151 120.539 120.400 -0.021 0.000 2.117 63 D HA -0.127 4.507 4.640 -0.011 0.000 0.198 63 D C 1.780 178.070 176.300 -0.017 0.000 0.982 63 D CA 0.589 54.575 54.000 -0.023 0.000 0.828 63 D CB -0.188 40.599 40.800 -0.023 0.000 0.967 63 D HN 0.034 nan 8.370 nan 0.000 0.464 64 L N 0.379 121.570 121.223 -0.053 0.000 2.079 64 L HA -0.139 4.195 4.340 -0.011 0.000 0.210 64 L C 2.337 179.274 176.870 0.111 0.000 1.081 64 L CA 1.011 55.875 54.840 0.040 0.000 0.752 64 L CB -0.617 41.414 42.059 -0.045 0.000 0.896 64 L HN -0.021 nan 8.230 nan 0.000 0.433 65 V N -0.753 119.196 119.914 0.059 0.000 2.323 65 V HA -0.234 3.880 4.120 -0.011 0.000 0.244 65 V C 2.086 178.205 176.094 0.041 0.000 1.041 65 V CA 1.616 63.955 62.300 0.065 0.000 1.025 65 V CB -0.597 31.255 31.823 0.048 0.000 0.656 65 V HN 0.358 nan 8.190 nan 0.000 0.451 66 D N -0.065 120.344 120.400 0.015 0.000 2.182 66 D HA -0.176 4.457 4.640 -0.011 0.000 0.201 66 D C 2.109 178.387 176.300 -0.036 0.000 0.986 66 D CA 1.355 55.348 54.000 -0.012 0.000 0.847 66 D CB -0.095 40.695 40.800 -0.016 0.000 0.942 66 D HN 0.456 nan 8.370 nan 0.000 0.467 67 K N -1.086 119.295 120.400 -0.032 0.000 2.202 67 K HA -0.029 4.285 4.320 -0.011 0.000 0.201 67 K C 1.393 177.853 176.600 -0.233 0.000 1.051 67 K CA 0.458 56.662 56.287 -0.138 0.000 0.977 67 K CB 0.198 32.606 32.500 -0.153 0.000 0.792 67 K HN 0.119 nan 8.250 nan 0.000 0.469 68 Y N -0.096 120.186 120.300 -0.031 0.000 2.535 68 Y HA 0.259 4.803 4.550 -0.011 0.000 0.266 68 Y C 0.382 176.266 175.900 -0.026 0.000 1.088 68 Y CA -0.021 58.061 58.100 -0.030 0.000 1.285 68 Y CB 0.964 39.405 38.460 -0.031 0.000 1.166 68 Y HN -0.141 nan 8.280 nan 0.000 0.525 69 L N 2.292 123.584 121.223 0.116 0.000 2.637 69 L HA 0.274 4.607 4.340 -0.011 0.000 0.241 69 L C -1.927 174.910 176.870 -0.055 0.000 1.398 69 L CA -1.304 53.575 54.840 0.064 0.000 0.895 69 L CB 1.066 43.234 42.059 0.183 0.000 1.183 69 L HN -0.072 nan 8.230 nan 0.000 0.497 70 P HA -0.133 nan 4.420 nan 0.000 0.216 70 P C 1.515 178.709 177.300 -0.177 0.000 1.153 70 P CA 1.002 64.025 63.100 -0.129 0.000 0.844 70 P CB 0.520 32.142 31.700 -0.129 0.000 0.787 71 L N -1.278 119.738 121.223 -0.344 0.000 2.068 71 L HA -0.065 4.269 4.340 -0.011 0.000 0.204 71 L C 2.230 178.942 176.870 -0.263 0.000 1.076 71 L CA 1.612 56.233 54.840 -0.366 0.000 0.753 71 L CB -2.381 39.365 42.059 -0.522 0.000 0.910 71 L HN 0.037 nan 8.230 nan 0.000 0.439 72 Y N 0.993 121.293 120.300 0.000 0.000 2.581 72 Y HA 0.033 4.576 4.550 -0.011 0.000 0.346 72 Y C 1.999 177.897 175.900 -0.002 0.000 1.147 72 Y CA -0.420 57.680 58.100 -0.000 0.000 1.353 72 Y CB -0.757 37.705 38.460 0.003 0.000 1.187 72 Y HN 0.288 nan 8.280 nan 0.000 0.505 73 K N 0.677 121.111 120.400 0.056 0.000 2.116 73 K HA -0.131 4.183 4.320 -0.011 0.000 0.203 73 K C 1.449 178.067 176.600 0.030 0.000 1.052 73 K CA 1.330 57.640 56.287 0.038 0.000 0.952 73 K CB -0.126 32.376 32.500 0.004 0.000 0.729 73 K HN 0.283 nan 8.250 nan 0.000 0.446 74 E N 1.498 121.715 120.200 0.028 0.000 2.511 74 E HA -0.087 4.257 4.350 -0.011 0.000 0.196 74 E C 1.387 177.993 176.600 0.009 0.000 1.066 74 E CA 0.400 56.810 56.400 0.017 0.000 0.871 74 E CB 0.014 29.727 29.700 0.021 0.000 0.863 74 E HN 0.269 nan 8.360 nan 0.000 0.520 75 R N 0.409 120.929 120.500 0.033 0.000 2.210 75 R HA 0.302 4.636 4.340 -0.011 0.000 0.203 75 R C 0.678 176.967 176.300 -0.018 0.000 1.010 75 R CA 0.246 56.356 56.100 0.017 0.000 1.008 75 R CB 0.291 30.629 30.300 0.063 0.000 0.923 75 R HN 0.233 nan 8.270 nan 0.000 0.469 76 I N 1.417 121.983 120.570 -0.007 0.000 2.441 76 I HA 0.347 4.511 4.170 -0.011 0.000 0.295 76 I C -0.265 175.829 176.117 -0.040 0.000 0.994 76 I CA -0.663 60.626 61.300 -0.018 0.000 1.144 76 I CB 2.003 40.014 38.000 0.018 0.000 1.314 76 I HN -0.230 nan 8.210 nan 0.000 0.445 77 I N 6.387 126.921 120.570 -0.059 0.000 2.410 77 I HA 0.352 4.516 4.170 -0.011 0.000 0.286 77 I C -0.399 175.700 176.117 -0.031 0.000 1.009 77 I CA -0.687 60.577 61.300 -0.060 0.000 1.111 77 I CB 1.461 39.396 38.000 -0.109 0.000 1.262 77 I HN 0.285 nan 8.210 nan 0.000 0.443 78 I N 4.622 125.189 120.570 -0.004 0.000 2.428 78 I HA 0.378 4.541 4.170 -0.011 0.000 0.289 78 I C 0.462 176.590 176.117 0.018 0.000 1.019 78 I CA 0.254 61.567 61.300 0.021 0.000 1.351 78 I CB 1.157 39.184 38.000 0.046 0.000 1.412 78 I HN 0.561 nan 8.210 nan 0.000 0.513 79 T N 5.368 119.937 114.554 0.025 0.000 2.843 79 T HA 0.288 4.631 4.350 -0.011 0.000 0.302 79 T C -0.531 174.191 174.700 0.037 0.000 1.232 79 T CA -0.755 61.357 62.100 0.020 0.000 1.009 79 T CB 1.887 70.755 68.868 -0.002 0.000 1.254 79 T HN 0.615 nan 8.240 nan 0.000 0.504 80 K N 1.106 121.522 120.400 0.026 0.000 2.326 80 K HA 0.539 4.852 4.320 -0.011 0.000 0.275 80 K C 0.683 177.295 176.600 0.021 0.000 1.018 80 K CA -0.218 56.083 56.287 0.024 0.000 0.962 80 K CB 0.324 32.824 32.500 0.000 0.000 0.953 80 K HN 0.689 nan 8.250 nan 0.000 0.475 81 G N 1.465 110.284 108.800 0.031 0.000 2.525 81 G HA2 0.505 4.458 3.960 -0.011 0.000 0.287 81 G HA3 0.505 4.458 3.960 -0.011 0.000 0.287 81 G C -0.250 174.664 174.900 0.024 0.000 1.350 81 G CA -0.501 44.618 45.100 0.032 0.000 1.039 81 G HN 0.733 nan 8.290 nan 0.000 0.513 82 G N -2.483 106.340 108.800 0.038 0.000 3.075 82 G HA2 0.553 4.506 3.960 -0.011 0.000 0.253 82 G HA3 0.553 4.506 3.960 -0.011 0.000 0.253 82 G C 1.014 175.955 174.900 0.069 0.000 1.353 82 G CA 0.591 45.720 45.100 0.049 0.000 1.051 82 G HN 0.978 nan 8.290 nan 0.000 0.553 83 A N -0.814 122.053 122.820 0.078 0.000 1.898 83 A HA 0.166 4.479 4.320 -0.011 0.000 0.216 83 A C 0.954 178.590 177.584 0.086 0.000 1.181 83 A CA 2.024 54.111 52.037 0.085 0.000 0.620 83 A CB -0.519 18.529 19.000 0.081 0.000 0.819 83 A HN 0.711 nan 8.150 nan 0.000 0.442 84 D N -2.561 117.893 120.400 0.091 0.000 2.523 84 D HA 0.329 4.963 4.640 -0.011 0.000 0.236 84 D C 0.523 176.870 176.300 0.078 0.000 1.094 84 D CA -0.517 53.535 54.000 0.087 0.000 0.942 84 D CB 0.788 41.649 40.800 0.102 0.000 1.447 84 D HN 0.224 nan 8.370 nan 0.000 0.479 85 R N 0.401 120.939 120.500 0.063 0.000 2.159 85 R HA -0.129 4.204 4.340 -0.011 0.000 0.237 85 R C 1.044 177.368 176.300 0.039 0.000 1.131 85 R CA 1.143 57.266 56.100 0.038 0.000 0.982 85 R CB -0.642 29.673 30.300 0.025 0.000 0.868 85 R HN 0.215 nan 8.270 nan 0.000 0.453 86 N N 0.449 119.209 118.700 0.100 0.000 2.142 86 N HA -0.090 4.643 4.740 -0.011 0.000 0.186 86 N C 1.494 176.962 175.510 -0.069 0.000 1.023 86 N CA 2.023 55.151 53.050 0.130 0.000 0.852 86 N CB -0.591 38.083 38.487 0.312 0.000 0.998 86 N HN 0.329 nan 8.380 nan 0.000 0.424 87 T N 0.001 114.579 114.554 0.039 0.000 2.833 87 T HA -0.039 4.304 4.350 -0.011 0.000 0.269 87 T C 2.066 176.762 174.700 -0.007 0.000 1.054 87 T CA 1.206 63.330 62.100 0.040 0.000 1.135 87 T CB -0.244 68.708 68.868 0.140 0.000 0.869 87 T HN 0.157 nan 8.240 nan 0.000 0.466 88 S N 1.441 117.140 115.700 -0.002 0.000 2.355 88 S HA 0.049 4.513 4.470 -0.011 0.000 0.222 88 S C 2.078 176.643 174.600 -0.059 0.000 1.031 88 S CA 0.785 58.975 58.200 -0.016 0.000 0.993 88 S CB -0.430 62.766 63.200 -0.007 0.000 0.859 88 S HN 0.437 nan 8.310 nan 0.000 0.453 89 I N 1.763 122.268 120.570 -0.108 0.000 2.208 89 I HA -0.227 3.936 4.170 -0.011 0.000 0.245 89 I C 2.667 178.710 176.117 -0.124 0.000 1.097 89 I CA 1.127 62.303 61.300 -0.207 0.000 1.363 89 I CB -0.349 37.350 38.000 -0.502 0.000 1.051 89 I HN 0.194 nan 8.210 nan 0.000 0.413 90 K N 1.367 121.737 120.400 -0.050 0.000 2.044 90 K HA -0.237 4.076 4.320 -0.011 0.000 0.210 90 K C 1.773 178.381 176.600 0.013 0.000 1.049 90 K CA 2.141 58.436 56.287 0.013 0.000 0.927 90 K CB -0.327 32.114 32.500 -0.099 0.000 0.713 90 K HN 0.288 nan 8.250 nan 0.000 0.443 91 N N 0.645 119.341 118.700 -0.006 0.000 2.244 91 N HA -0.040 4.693 4.740 -0.011 0.000 0.183 91 N C 1.858 177.357 175.510 -0.018 0.000 1.016 91 N CA 0.977 54.026 53.050 -0.001 0.000 0.866 91 N CB -0.049 38.439 38.487 0.002 0.000 0.980 91 N HN 0.227 nan 8.380 nan 0.000 0.430 92 I N 0.293 120.838 120.570 -0.041 0.000 2.202 92 I HA -0.198 3.965 4.170 -0.011 0.000 0.242 92 I C 1.794 177.870 176.117 -0.070 0.000 1.091 92 I CA 0.866 62.127 61.300 -0.065 0.000 1.368 92 I CB -0.205 37.739 38.000 -0.093 0.000 1.058 92 I HN 0.105 nan 8.210 nan 0.000 0.410 93 I N 0.581 121.126 120.570 -0.043 0.000 2.127 93 I HA -0.295 3.868 4.170 -0.011 0.000 0.241 93 I C 2.511 178.618 176.117 -0.017 0.000 1.075 93 I CA 1.460 62.750 61.300 -0.016 0.000 1.334 93 I CB -0.466 37.578 38.000 0.073 0.000 1.040 93 I HN 0.254 nan 8.210 nan 0.000 0.405 94 E N 0.772 120.976 120.200 0.006 0.000 2.204 94 E HA -0.173 4.170 4.350 -0.011 0.000 0.195 94 E C 2.232 178.831 176.600 -0.003 0.000 0.990 94 E CA 1.237 57.644 56.400 0.012 0.000 0.821 94 E CB -0.088 29.627 29.700 0.026 0.000 0.750 94 E HN 0.528 nan 8.360 nan 0.000 0.477 95 A N 1.044 123.852 122.820 -0.020 0.000 1.929 95 A HA -0.093 4.221 4.320 -0.011 0.000 0.216 95 A C 2.226 179.792 177.584 -0.030 0.000 1.176 95 A CA 0.702 52.727 52.037 -0.021 0.000 0.628 95 A CB -0.443 18.538 19.000 -0.033 0.000 0.816 95 A HN 0.136 nan 8.150 nan 0.000 0.444 96 I N -0.271 120.242 120.570 -0.094 0.000 2.315 96 I HA -0.209 3.955 4.170 -0.011 0.000 0.248 96 I C 2.122 178.201 176.117 -0.062 0.000 1.117 96 I CA 1.663 62.862 61.300 -0.169 0.000 1.404 96 I CB -0.396 37.338 38.000 -0.443 0.000 1.071 96 I HN 0.252 nan 8.210 nan 0.000 0.419 97 D N 1.051 121.426 120.400 -0.042 0.000 2.218 97 D HA -0.148 4.486 4.640 -0.011 0.000 0.204 97 D C 2.133 178.437 176.300 0.006 0.000 0.976 97 D CA 1.276 55.270 54.000 -0.010 0.000 0.853 97 D CB 0.130 40.933 40.800 0.004 0.000 0.939 97 D HN 0.329 nan 8.370 nan 0.000 0.481 98 A N -0.985 121.849 122.820 0.024 0.000 2.014 98 A HA -0.105 4.209 4.320 -0.011 0.000 0.218 98 A C 2.020 179.651 177.584 0.078 0.000 1.163 98 A CA 1.006 53.067 52.037 0.040 0.000 0.652 98 A CB -0.799 18.226 19.000 0.042 0.000 0.808 98 A HN 0.465 nan 8.150 nan 0.000 0.449 99 Y N -0.371 119.909 120.300 -0.033 0.000 2.231 99 Y HA 0.272 4.815 4.550 -0.011 0.000 0.294 99 Y C 0.907 176.817 175.900 0.017 0.000 1.120 99 Y CA 1.243 59.337 58.100 -0.010 0.000 1.141 99 Y CB 0.086 38.533 38.460 -0.022 0.000 1.022 99 Y HN 0.185 nan 8.280 nan 0.000 0.523 100 R N 0.614 120.992 120.500 -0.204 0.000 2.549 100 R HA 0.293 4.626 4.340 -0.011 0.000 0.291 100 R C -2.943 173.319 176.300 -0.064 0.000 1.164 100 R CA -2.152 53.801 56.100 -0.245 0.000 0.973 100 R CB 1.345 31.456 30.300 -0.314 0.000 1.210 100 R HN -0.080 nan 8.270 nan 0.000 0.422 101 P HA -0.137 nan 4.420 nan 0.000 0.261 101 P C -0.440 176.872 177.300 0.021 0.000 1.158 101 P CA 0.582 63.677 63.100 -0.008 0.000 0.758 101 P CB 0.431 32.125 31.700 -0.010 0.000 0.763 102 L N 2.958 124.199 121.223 0.031 0.000 2.462 102 L HA 0.122 4.456 4.340 -0.011 0.000 0.272 102 L C 1.203 178.109 176.870 0.060 0.000 1.166 102 L CA 0.197 55.072 54.840 0.057 0.000 0.880 102 L CB -0.075 42.017 42.059 0.056 0.000 1.142 102 L HN 0.408 nan 8.230 nan 0.000 0.473 103 T N 0.160 114.762 114.554 0.081 0.000 2.767 103 T HA 0.313 4.656 4.350 -0.011 0.000 0.284 103 T C -1.743 172.984 174.700 0.045 0.000 0.973 103 T CA -2.113 60.025 62.100 0.062 0.000 0.996 103 T CB 1.685 70.598 68.868 0.075 0.000 0.927 103 T HN 0.304 nan 8.240 nan 0.000 0.456 104 P HA -0.162 nan 4.420 nan 0.000 0.219 104 P C 1.097 178.392 177.300 -0.008 0.000 1.147 104 P CA 1.140 64.252 63.100 0.020 0.000 0.821 104 P CB 0.173 31.879 31.700 0.011 0.000 0.771 105 E N -1.696 118.451 120.200 -0.088 0.000 2.460 105 E HA 0.024 4.368 4.350 -0.011 0.000 0.200 105 E C 0.022 176.433 176.600 -0.315 0.000 1.011 105 E CA 0.174 56.415 56.400 -0.265 0.000 0.912 105 E CB -0.294 29.114 29.700 -0.487 0.000 0.953 105 E HN 0.320 nan 8.360 nan 0.000 0.494 106 D N 2.253 122.626 120.400 -0.044 0.000 2.502 106 D HA -0.013 4.621 4.640 -0.011 0.000 0.249 106 D C 0.696 177.116 176.300 0.199 0.000 1.188 106 D CA 0.491 54.609 54.000 0.198 0.000 0.890 106 D CB 0.255 41.225 40.800 0.284 0.000 1.140 106 D HN 0.208 nan 8.370 nan 0.000 0.505 107 I N -0.604 120.103 120.570 0.229 0.000 2.566 107 I HA 0.483 4.646 4.170 -0.011 0.000 0.303 107 I C -0.138 176.051 176.117 0.120 0.000 0.983 107 I CA -1.012 60.381 61.300 0.154 0.000 1.235 107 I CB 1.783 39.857 38.000 0.122 0.000 1.386 107 I HN 0.016 nan 8.210 nan 0.000 0.494 108 V N 6.409 126.303 119.914 -0.032 0.000 2.487 108 V HA 0.446 4.560 4.120 -0.011 0.000 0.298 108 V C -0.386 175.504 176.094 -0.339 0.000 1.028 108 V CA -0.488 61.726 62.300 -0.142 0.000 0.860 108 V CB 1.883 33.601 31.823 -0.175 0.000 0.991 108 V HN 0.631 nan 8.190 nan 0.000 0.427 109 V N 6.996 126.776 119.914 -0.224 0.000 2.284 109 V HA 0.287 4.401 4.120 -0.011 0.000 0.260 109 V C 0.828 176.772 176.094 -0.249 0.000 1.084 109 V CA 0.176 62.350 62.300 -0.210 0.000 0.894 109 V CB 0.712 32.508 31.823 -0.044 0.000 1.119 109 V HN 1.056 nan 8.190 nan 0.000 0.484 110 T N 1.566 115.929 114.554 -0.318 0.000 2.907 110 T HA 0.503 4.847 4.350 -0.011 0.000 0.298 110 T C -0.497 174.189 174.700 -0.023 0.000 1.017 110 T CA -0.191 61.775 62.100 -0.224 0.000 1.118 110 T CB 1.064 69.776 68.868 -0.261 0.000 0.948 110 T HN 0.758 nan 8.240 nan 0.000 0.531 111 H N 0.415 119.405 119.070 -0.134 0.000 3.086 111 H HA 0.310 4.860 4.556 -0.011 0.000 0.353 111 H C -1.425 173.882 175.328 -0.034 0.000 1.134 111 H CA -0.629 55.403 56.048 -0.027 0.000 1.248 111 H CB 1.266 31.105 29.762 0.127 0.000 1.878 111 H HN 0.672 nan 8.280 nan 0.000 0.527 112 D N 2.323 122.434 120.400 -0.483 0.000 2.450 112 D HA -0.010 4.623 4.640 -0.011 0.000 0.247 112 D C 1.126 177.287 176.300 -0.232 0.000 1.162 112 D CA 0.794 54.599 54.000 -0.324 0.000 0.879 112 D CB 1.256 41.873 40.800 -0.305 0.000 1.163 112 D HN 0.653 nan 8.370 nan 0.000 0.472 113 S N 1.041 116.670 115.700 -0.118 0.000 2.419 113 S HA -0.174 4.290 4.470 -0.011 0.000 0.233 113 S C 1.620 176.160 174.600 -0.101 0.000 1.016 113 S CA 0.893 59.048 58.200 -0.075 0.000 0.974 113 S CB -0.364 62.757 63.200 -0.132 0.000 0.786 113 S HN 0.412 nan 8.310 nan 0.000 0.492 114 V N -1.558 118.275 119.914 -0.134 0.000 3.563 114 V HA 0.437 4.550 4.120 -0.011 0.000 0.299 114 V C 0.614 176.661 176.094 -0.079 0.000 1.290 114 V CA -0.327 61.903 62.300 -0.118 0.000 1.201 114 V CB -1.231 30.521 31.823 -0.118 0.000 1.045 114 V HN 0.318 nan 8.190 nan 0.000 0.425 115 R N 1.796 122.251 120.500 -0.076 0.000 2.587 115 R HA 0.367 4.700 4.340 -0.011 0.000 0.283 115 R C -2.113 174.245 176.300 0.097 0.000 1.472 115 R CA -1.352 54.750 56.100 0.004 0.000 1.578 115 R CB 1.465 31.697 30.300 -0.115 0.000 1.130 115 R HN 0.324 nan 8.270 nan 0.000 0.602 116 P HA -0.011 nan 4.420 nan 0.000 0.245 116 P C 0.096 177.150 177.300 -0.410 0.000 1.206 116 P CA 0.502 63.435 63.100 -0.279 0.000 0.781 116 P CB 0.239 31.633 31.700 -0.511 0.000 0.994 117 F N 0.314 120.270 119.950 0.011 0.000 2.798 117 F HA 0.294 4.816 4.527 -0.007 0.000 0.291 117 F C 1.249 177.032 175.800 -0.027 0.000 1.174 117 F CA -0.863 57.125 58.000 -0.020 0.000 1.392 117 F CB -0.500 38.486 39.000 -0.024 0.000 0.966 117 F HN -0.123 nan 8.300 nan 0.000 0.509 118 I N 1.538 122.134 120.570 0.043 0.000 2.529 118 I HA 0.176 4.340 4.170 -0.011 0.000 0.284 118 I C 0.666 176.693 176.117 -0.150 0.000 1.082 118 I CA -0.158 61.098 61.300 -0.074 0.000 1.406 118 I CB 0.685 38.519 38.000 -0.276 0.000 1.405 118 I HN 0.215 nan 8.210 nan 0.000 0.548 119 T N 4.421 118.897 114.554 -0.130 0.000 2.912 119 T HA 0.250 4.593 4.350 -0.011 0.000 0.280 119 T C 1.146 175.725 174.700 -0.201 0.000 0.989 119 T CA -0.803 61.218 62.100 -0.132 0.000 0.995 119 T CB 1.612 70.436 68.868 -0.073 0.000 1.077 119 T HN 0.715 nan 8.240 nan 0.000 0.531 120 L N 0.187 121.304 121.223 -0.176 0.000 2.083 120 L HA -0.069 4.265 4.340 -0.011 0.000 0.209 120 L C 3.145 179.932 176.870 -0.139 0.000 1.083 120 L CA 1.097 55.828 54.840 -0.181 0.000 0.752 120 L CB -0.327 41.649 42.059 -0.138 0.000 0.899 120 L HN 0.742 nan 8.230 nan 0.000 0.433 121 R N 0.178 120.615 120.500 -0.105 0.000 2.094 121 R HA -0.227 4.107 4.340 -0.011 0.000 0.239 121 R C 2.139 178.387 176.300 -0.087 0.000 1.137 121 R CA 2.019 58.071 56.100 -0.080 0.000 0.943 121 R CB -0.539 29.724 30.300 -0.060 0.000 0.850 121 R HN 0.363 nan 8.270 nan 0.000 0.433 122 M N -0.081 119.459 119.600 -0.101 0.000 2.080 122 M HA -0.204 4.270 4.480 -0.011 0.000 0.260 122 M C 2.356 178.590 176.300 -0.110 0.000 1.068 122 M CA 1.686 56.927 55.300 -0.099 0.000 1.109 122 M CB -0.296 32.243 32.600 -0.101 0.000 1.342 122 M HN 0.113 nan 8.290 nan 0.000 0.405 123 I N -0.232 120.239 120.570 -0.164 0.000 2.127 123 I HA -0.350 3.814 4.170 -0.011 0.000 0.241 123 I C 2.462 178.528 176.117 -0.085 0.000 1.075 123 I CA 1.601 62.810 61.300 -0.151 0.000 1.334 123 I CB -0.475 37.372 38.000 -0.254 0.000 1.040 123 I HN 0.379 nan 8.210 nan 0.000 0.405 124 Q N 0.189 119.936 119.800 -0.087 0.000 2.167 124 Q HA -0.214 4.120 4.340 -0.011 0.000 0.202 124 Q C 1.694 177.666 176.000 -0.047 0.000 0.970 124 Q CA 1.376 57.142 55.803 -0.061 0.000 0.855 124 Q CB -0.095 28.606 28.738 -0.062 0.000 0.911 124 Q HN 0.470 nan 8.270 nan 0.000 0.438 125 D N 0.232 120.601 120.400 -0.052 0.000 2.178 125 D HA -0.107 4.526 4.640 -0.011 0.000 0.202 125 D C 1.277 177.554 176.300 -0.039 0.000 0.974 125 D CA 0.906 54.880 54.000 -0.044 0.000 0.841 125 D CB -0.152 40.616 40.800 -0.052 0.000 0.953 125 D HN 0.183 nan 8.370 nan 0.000 0.478 126 N N -0.277 118.397 118.700 -0.042 0.000 2.171 126 N HA -0.028 4.706 4.740 -0.011 0.000 0.184 126 N C 1.681 177.178 175.510 -0.020 0.000 1.021 126 N CA 0.444 53.472 53.050 -0.036 0.000 0.854 126 N CB -0.013 38.452 38.487 -0.036 0.000 0.994 126 N HN 0.067 nan 8.380 nan 0.000 0.426 127 I N 1.093 121.654 120.570 -0.016 0.000 2.179 127 I HA -0.277 3.886 4.170 -0.011 0.000 0.242 127 I C 2.258 178.382 176.117 0.011 0.000 1.088 127 I CA 1.332 62.630 61.300 -0.003 0.000 1.357 127 I CB -0.210 37.779 38.000 -0.017 0.000 1.051 127 I HN 0.208 nan 8.210 nan 0.000 0.409 128 Q N -0.158 119.643 119.800 0.002 0.000 2.046 128 Q HA -0.144 4.189 4.340 -0.011 0.000 0.200 128 Q C 2.345 178.370 176.000 0.041 0.000 0.975 128 Q CA 1.416 57.228 55.803 0.015 0.000 0.836 128 Q CB -0.189 28.550 28.738 0.002 0.000 0.896 128 Q HN 0.473 nan 8.270 nan 0.000 0.428 129 L N -0.064 121.179 121.223 0.034 0.000 2.201 129 L HA -0.085 4.248 4.340 -0.011 0.000 0.212 129 L C 2.261 179.205 176.870 0.122 0.000 1.105 129 L CA 0.529 55.413 54.840 0.073 0.000 0.775 129 L CB -0.369 41.681 42.059 -0.016 0.000 0.913 129 L HN 0.202 nan 8.230 nan 0.000 0.440 130 A N -0.854 122.009 122.820 0.071 0.000 2.121 130 A HA -0.156 4.158 4.320 -0.011 0.000 0.218 130 A C 2.172 179.817 177.584 0.101 0.000 1.154 130 A CA 0.788 52.874 52.037 0.083 0.000 0.679 130 A CB -0.164 18.866 19.000 0.051 0.000 0.795 130 A HN 0.340 nan 8.150 nan 0.000 0.458 131 Q N 0.802 120.658 119.800 0.094 0.000 1.985 131 Q HA -0.132 4.201 4.340 -0.011 0.000 0.207 131 Q C 0.551 176.582 176.000 0.051 0.000 0.996 131 Q CA 1.458 57.310 55.803 0.082 0.000 0.851 131 Q CB -0.463 28.314 28.738 0.064 0.000 0.921 131 Q HN 0.704 nan 8.270 nan 0.000 0.418 132 N N 0.340 119.052 118.700 0.021 0.000 2.458 132 N HA 0.093 4.826 4.740 -0.011 0.000 0.274 132 N C -0.589 174.738 175.510 -0.305 0.000 1.242 132 N CA 0.066 53.055 53.050 -0.101 0.000 0.904 132 N CB 0.634 39.044 38.487 -0.128 0.000 1.206 132 N HN 0.236 nan 8.380 nan 0.000 0.510 133 H N -0.563 118.522 119.070 0.026 0.000 2.946 133 H HA 0.180 4.730 4.556 -0.010 0.000 0.365 133 H C 0.228 175.581 175.328 0.041 0.000 1.197 133 H CA -0.480 55.583 56.048 0.025 0.000 1.131 133 H CB 2.103 31.867 29.762 0.005 0.000 1.849 133 H HN -0.041 nan 8.280 nan 0.000 0.555 134 D N 0.396 120.911 120.400 0.193 0.000 2.149 134 D HA 0.126 4.760 4.640 -0.011 0.000 0.201 134 D C 0.536 176.860 176.300 0.040 0.000 0.972 134 D CA 1.008 55.119 54.000 0.185 0.000 0.835 134 D CB 0.576 41.549 40.800 0.288 0.000 0.966 134 D HN 0.530 nan 8.370 nan 0.000 0.476 135 A N -0.576 122.199 122.820 -0.076 0.000 2.599 135 A HA 0.596 4.909 4.320 -0.011 0.000 0.290 135 A C -1.476 176.031 177.584 -0.128 0.000 1.101 135 A CA -0.586 51.307 52.037 -0.239 0.000 0.674 135 A CB 1.598 20.131 19.000 -0.778 0.000 1.277 135 A HN -0.113 nan 8.150 nan 0.000 0.419 136 V N 0.800 120.646 119.914 -0.113 0.000 2.789 136 V HA 0.632 4.745 4.120 -0.011 0.000 0.311 136 V C -1.458 174.588 176.094 -0.080 0.000 1.073 136 V CA -0.438 61.800 62.300 -0.103 0.000 0.921 136 V CB 2.106 33.878 31.823 -0.084 0.000 1.009 136 V HN 0.905 nan 8.190 nan 0.000 0.426 137 D N 1.722 122.071 120.400 -0.085 0.000 2.473 137 D HA 0.368 5.002 4.640 -0.011 0.000 0.253 137 D C -0.166 176.092 176.300 -0.070 0.000 1.233 137 D CA -0.145 53.822 54.000 -0.056 0.000 0.908 137 D CB 1.534 42.310 40.800 -0.041 0.000 1.170 137 D HN 0.544 nan 8.370 nan 0.000 0.558 138 T N 1.955 116.482 114.554 -0.045 0.000 2.908 138 T HA 0.336 4.679 4.350 -0.011 0.000 0.301 138 T C -0.045 174.623 174.700 -0.053 0.000 1.019 138 T CA 0.046 62.117 62.100 -0.048 0.000 1.152 138 T CB 0.703 69.566 68.868 -0.008 0.000 0.966 138 T HN 0.177 nan 8.240 nan 0.000 0.540 139 V N 3.352 123.215 119.914 -0.086 0.000 3.120 139 V HA 0.712 4.825 4.120 -0.011 0.000 0.303 139 V C -0.857 175.183 176.094 -0.089 0.000 1.238 139 V CA -0.786 61.468 62.300 -0.076 0.000 1.008 139 V CB 2.571 34.315 31.823 -0.131 0.000 1.064 139 V HN 0.852 nan 8.190 nan 0.000 0.434 140 V N 0.698 120.594 119.914 -0.031 0.000 3.078 140 V HA 0.719 4.832 4.120 -0.011 0.000 0.311 140 V C -0.494 175.702 176.094 0.170 0.000 1.138 140 V CA -1.004 61.235 62.300 -0.102 0.000 1.007 140 V CB 1.937 33.430 31.823 -0.551 0.000 1.045 140 V HN 0.868 nan 8.190 nan 0.000 0.432 141 E N 2.204 122.519 120.200 0.191 0.000 2.415 141 E HA 0.454 4.798 4.350 -0.011 0.000 0.263 141 E C 0.615 177.281 176.600 0.109 0.000 0.995 141 E CA 0.496 56.967 56.400 0.118 0.000 0.915 141 E CB 0.840 30.609 29.700 0.115 0.000 0.951 141 E HN 1.158 nan 8.360 nan 0.000 0.449 142 A N 2.854 125.656 122.820 -0.031 0.000 2.567 142 A HA 0.025 4.338 4.320 -0.011 0.000 0.240 142 A C 1.180 178.791 177.584 0.045 0.000 1.053 142 A CA 0.023 52.070 52.037 0.017 0.000 0.755 142 A CB 0.088 19.058 19.000 -0.050 0.000 0.978 142 A HN 0.640 nan 8.150 nan 0.000 0.507 143 V N -0.602 119.357 119.914 0.076 0.000 3.174 143 V HA 0.127 4.241 4.120 -0.011 0.000 0.254 143 V C 0.175 176.263 176.094 -0.009 0.000 1.120 143 V CA 0.549 62.860 62.300 0.019 0.000 1.114 143 V CB -0.567 31.245 31.823 -0.017 0.000 0.756 143 V HN 0.642 nan 8.190 nan 0.000 0.467 144 D N 1.664 122.064 120.400 0.000 0.000 2.175 144 D HA 0.331 4.965 4.640 -0.011 0.000 0.248 144 D C 0.023 176.314 176.300 -0.015 0.000 1.047 144 D CA 0.093 54.088 54.000 -0.008 0.000 0.883 144 D CB 1.643 42.443 40.800 0.000 0.000 1.180 144 D HN 0.131 nan 8.370 nan 0.000 0.438 145 T N 2.469 117.012 114.554 -0.018 0.000 2.829 145 T HA 0.105 4.449 4.350 -0.011 0.000 0.293 145 T C 0.547 175.241 174.700 -0.010 0.000 0.970 145 T CA -0.214 61.875 62.100 -0.018 0.000 1.168 145 T CB 0.111 68.969 68.868 -0.016 0.000 0.911 145 T HN 0.112 nan 8.240 nan 0.000 0.535 146 I N 4.714 125.278 120.570 -0.011 0.000 2.353 146 I HA 0.321 4.484 4.170 -0.011 0.000 0.293 146 I C 0.162 176.279 176.117 0.000 0.000 0.992 146 I CA -0.700 60.599 61.300 -0.003 0.000 1.268 146 I CB 1.142 39.142 38.000 -0.000 0.000 1.387 146 I HN 0.278 nan 8.210 nan 0.000 0.478 147 V N 6.234 126.149 119.914 0.002 0.000 2.448 147 V HA 0.349 4.462 4.120 -0.011 0.000 0.295 147 V C 0.168 176.262 176.094 0.001 0.000 1.025 147 V CA -0.801 61.502 62.300 0.004 0.000 0.859 147 V CB 1.994 33.820 31.823 0.006 0.000 0.988 147 V HN 0.695 nan 8.190 nan 0.000 0.431 148 E N 2.409 122.609 120.200 0.001 0.000 2.216 148 E HA 0.597 4.941 4.350 -0.011 0.000 0.279 148 E C -0.821 175.765 176.600 -0.024 0.000 0.997 148 E CA -0.198 56.197 56.400 -0.008 0.000 0.817 148 E CB 1.518 31.216 29.700 -0.003 0.000 1.096 148 E HN 0.666 nan 8.360 nan 0.000 0.393 149 S N 2.310 117.983 115.700 -0.046 0.000 2.750 149 S HA 0.124 4.587 4.470 -0.011 0.000 0.276 149 S C 0.543 175.080 174.600 -0.106 0.000 1.165 149 S CA -0.217 57.928 58.200 -0.093 0.000 1.047 149 S CB 0.997 64.142 63.200 -0.092 0.000 1.056 149 S HN 0.670 nan 8.310 nan 0.000 0.481 150 T N 2.674 117.149 114.554 -0.132 0.000 2.896 150 T HA -0.080 4.263 4.350 -0.011 0.000 0.263 150 T C 1.487 176.106 174.700 -0.136 0.000 1.050 150 T CA 1.540 63.574 62.100 -0.110 0.000 1.140 150 T CB -0.624 68.190 68.868 -0.089 0.000 0.877 150 T HN 0.685 nan 8.240 nan 0.000 0.457 151 N N 1.626 120.190 118.700 -0.227 0.000 2.250 151 N HA 0.261 4.995 4.740 -0.011 0.000 0.181 151 N C 1.728 177.143 175.510 -0.159 0.000 1.017 151 N CA 1.192 54.110 53.050 -0.220 0.000 0.866 151 N CB -0.780 37.491 38.487 -0.359 0.000 0.985 151 N HN 0.655 nan 8.380 nan 0.000 0.429 152 G N -1.189 107.509 108.800 -0.169 0.000 2.179 152 G HA2 -0.260 3.694 3.960 -0.011 0.000 0.220 152 G HA3 -0.260 3.694 3.960 -0.011 0.000 0.220 152 G C 0.711 175.572 174.900 -0.065 0.000 0.990 152 G CA 0.414 45.458 45.100 -0.094 0.000 0.646 152 G HN 0.445 nan 8.290 nan 0.000 0.517 153 Q N -1.424 118.325 119.800 -0.086 0.000 2.384 153 Q HA 0.463 4.796 4.340 -0.011 0.000 0.264 153 Q C 0.387 176.452 176.000 0.109 0.000 0.825 153 Q CA 0.459 56.273 55.803 0.019 0.000 0.984 153 Q CB 0.928 29.707 28.738 0.069 0.000 1.183 153 Q HN 0.849 nan 8.270 nan 0.000 0.537 154 F N -0.916 119.036 119.950 0.003 0.000 2.576 154 F HA 0.602 5.122 4.527 -0.011 0.000 0.313 154 F C -0.701 175.101 175.800 0.003 0.000 1.078 154 F CA -1.810 56.191 58.000 0.003 0.000 0.921 154 F CB 0.755 39.756 39.000 0.002 0.000 1.232 154 F HN -0.258 nan 8.300 nan 0.000 0.459 155 I N 2.374 123.051 120.570 0.178 0.000 2.775 155 I HA 0.048 4.212 4.170 -0.011 0.000 0.290 155 I C 1.036 177.204 176.117 0.086 0.000 1.203 155 I CA 0.548 61.894 61.300 0.078 0.000 1.433 155 I CB 1.082 39.140 38.000 0.096 0.000 1.354 155 I HN 0.935 nan 8.210 nan 0.000 0.579 156 T N -0.720 113.829 114.554 -0.008 0.000 3.044 156 T HA 0.223 4.566 4.350 -0.011 0.000 0.260 156 T C -0.061 174.658 174.700 0.031 0.000 1.019 156 T CA -0.273 61.836 62.100 0.015 0.000 0.921 156 T CB 0.128 68.966 68.868 -0.049 0.000 1.053 156 T HN 0.655 nan 8.240 nan 0.000 0.533 157 D N 0.053 120.471 120.400 0.029 0.000 2.602 157 D HA 0.220 4.853 4.640 -0.011 0.000 0.215 157 D C -1.809 174.504 176.300 0.022 0.000 1.148 157 D CA -0.463 53.553 54.000 0.026 0.000 0.764 157 D CB 0.907 41.718 40.800 0.019 0.000 2.364 157 D HN 0.252 nan 8.370 nan 0.000 0.484 158 I N 4.125 124.709 120.570 0.023 0.000 2.428 158 I HA 0.308 4.472 4.170 -0.011 0.000 0.279 158 I C -1.967 174.160 176.117 0.016 0.000 1.040 158 I CA -1.632 59.678 61.300 0.016 0.000 1.171 158 I CB 1.389 39.397 38.000 0.013 0.000 1.312 158 I HN 0.087 nan 8.210 nan 0.000 0.470 159 P HA -0.018 nan 4.420 nan 0.000 0.270 159 P C -0.191 177.119 177.300 0.017 0.000 1.227 159 P CA -0.306 62.811 63.100 0.028 0.000 0.788 159 P CB 0.416 32.135 31.700 0.030 0.000 0.926 160 N N 1.359 120.082 118.700 0.037 0.000 2.447 160 N HA -0.039 4.694 4.740 -0.011 0.000 0.263 160 N C 1.080 176.550 175.510 -0.066 0.000 1.226 160 N CA 0.338 53.377 53.050 -0.017 0.000 0.906 160 N CB 0.168 38.654 38.487 -0.002 0.000 1.060 160 N HN 0.281 nan 8.380 nan 0.000 0.468 161 R N 3.354 123.792 120.500 -0.102 0.000 2.148 161 R HA -0.000 4.333 4.340 -0.011 0.000 0.223 161 R C 1.586 177.766 176.300 -0.200 0.000 1.088 161 R CA 1.230 57.257 56.100 -0.121 0.000 0.985 161 R CB -0.130 30.114 30.300 -0.093 0.000 0.880 161 R HN 0.686 nan 8.270 nan 0.000 0.451 162 A N -0.347 122.316 122.820 -0.261 0.000 2.070 162 A HA -0.166 4.148 4.320 -0.011 0.000 0.220 162 A C 1.073 178.457 177.584 -0.333 0.000 1.159 162 A CA 1.378 53.226 52.037 -0.316 0.000 0.656 162 A CB -0.514 18.258 19.000 -0.379 0.000 0.800 162 A HN 0.556 nan 8.150 nan 0.000 0.453 163 H N -1.951 117.031 119.070 -0.148 0.000 2.549 163 H HA 0.457 5.007 4.556 -0.010 0.000 0.279 163 H C -0.252 174.940 175.328 -0.227 0.000 1.018 163 H CA -0.477 55.508 56.048 -0.105 0.000 1.175 163 H CB 0.327 30.087 29.762 -0.003 0.000 1.485 163 H HN 0.272 nan 8.280 nan 0.000 0.543 164 L N 1.013 122.025 121.223 -0.351 0.000 2.334 164 L HA 0.392 4.725 4.340 -0.011 0.000 0.273 164 L C -1.157 175.323 176.870 -0.649 0.000 1.013 164 L CA -0.922 53.736 54.840 -0.303 0.000 0.816 164 L CB 1.379 43.362 42.059 -0.127 0.000 1.278 164 L HN 0.141 nan 8.230 nan 0.000 0.431 165 Y N 0.222 120.545 120.300 0.039 0.000 2.492 165 Y HA 0.336 4.880 4.550 -0.011 0.000 0.346 165 Y C -0.369 175.541 175.900 0.018 0.000 0.997 165 Y CA -0.820 57.293 58.100 0.022 0.000 1.025 165 Y CB 1.932 40.398 38.460 0.009 0.000 1.263 165 Y HN 0.433 nan 8.280 nan 0.000 0.454 166 Q N 1.328 121.227 119.800 0.165 0.000 2.279 166 Q HA 0.431 4.764 4.340 -0.011 0.000 0.256 166 Q C 0.287 176.336 176.000 0.082 0.000 0.937 166 Q CA -0.610 55.252 55.803 0.099 0.000 0.933 166 Q CB 1.312 30.097 28.738 0.079 0.000 1.189 166 Q HN 0.932 nan 8.270 nan 0.000 0.417 167 G N 2.516 111.355 108.800 0.064 0.000 2.406 167 G HA2 0.169 4.122 3.960 -0.011 0.000 0.251 167 G HA3 0.169 4.122 3.960 -0.011 0.000 0.251 167 G C -0.402 174.512 174.900 0.023 0.000 1.271 167 G CA -0.058 45.068 45.100 0.042 0.000 0.859 167 G HN 0.560 nan 8.290 nan 0.000 0.540 168 Q N -0.727 119.079 119.800 0.010 0.000 3.252 168 Q HA 0.679 5.013 4.340 -0.011 0.000 0.324 168 Q C -0.194 175.805 176.000 -0.001 0.000 0.963 168 Q CA -0.856 54.947 55.803 0.000 0.000 0.820 168 Q CB 2.062 30.800 28.738 0.000 0.000 1.497 168 Q HN 0.685 nan 8.270 nan 0.000 0.484 169 T N -2.032 112.521 114.554 -0.002 0.000 2.906 169 T HA 0.579 4.922 4.350 -0.011 0.000 0.295 169 T C -2.845 171.991 174.700 0.226 0.000 1.075 169 T CA -2.231 59.897 62.100 0.046 0.000 1.005 169 T CB 1.631 70.450 68.868 -0.082 0.000 1.136 169 T HN 0.111 nan 8.240 nan 0.000 0.498 170 P HA 0.201 nan 4.420 nan 0.000 0.267 170 P C -0.851 176.481 177.300 0.055 0.000 1.200 170 P CA -0.083 63.145 63.100 0.213 0.000 0.772 170 P CB 0.221 31.995 31.700 0.123 0.000 0.855 171 Q N 0.991 120.791 119.800 0.000 0.000 2.325 171 Q HA 0.475 4.808 4.340 -0.011 0.000 0.270 171 Q C -0.760 175.111 176.000 -0.215 0.000 1.020 171 Q CA -0.456 55.325 55.803 -0.037 0.000 0.785 171 Q CB 1.842 30.612 28.738 0.053 0.000 1.259 171 Q HN 0.338 nan 8.270 nan 0.000 0.452 172 T N 3.032 117.458 114.554 -0.213 0.000 2.863 172 T HA 0.819 5.162 4.350 -0.011 0.000 0.285 172 T C -0.935 173.604 174.700 -0.268 0.000 1.009 172 T CA -0.471 61.406 62.100 -0.371 0.000 0.989 172 T CB 0.642 69.404 68.868 -0.176 0.000 1.004 172 T HN 0.490 nan 8.240 nan 0.000 0.455 173 F N -1.312 118.595 119.950 -0.071 0.000 2.807 173 F HA 0.610 5.130 4.527 -0.011 0.000 0.316 173 F C -0.869 174.972 175.800 0.069 0.000 1.162 173 F CA -1.730 56.243 58.000 -0.044 0.000 0.910 173 F CB 0.818 39.758 39.000 -0.101 0.000 1.314 173 F HN 0.270 nan 8.300 nan 0.000 0.454 174 R N 0.193 120.950 120.500 0.429 0.000 2.438 174 R HA 0.366 4.700 4.340 -0.011 0.000 0.287 174 R C 0.189 176.750 176.300 0.436 0.000 1.077 174 R CA -0.177 56.116 56.100 0.323 0.000 1.034 174 R CB 0.818 31.249 30.300 0.219 0.000 0.993 174 R HN 0.890 nan 8.270 nan 0.000 0.459 175 C N 2.038 121.527 119.300 0.315 0.000 2.432 175 C HA -0.122 4.332 4.460 -0.011 0.000 0.277 175 C C 2.499 177.652 174.990 0.272 0.000 1.249 175 C CA 0.658 59.858 59.018 0.303 0.000 1.725 175 C CB -0.531 27.318 27.740 0.181 0.000 2.028 175 C HN 0.852 nan 8.230 nan 0.000 0.477 176 K N 0.801 121.315 120.400 0.190 0.000 2.097 176 K HA -0.182 4.131 4.320 -0.011 0.000 0.206 176 K C 1.432 178.109 176.600 0.128 0.000 1.049 176 K CA 1.918 58.284 56.287 0.133 0.000 0.933 176 K CB -0.237 32.315 32.500 0.088 0.000 0.717 176 K HN 0.385 nan 8.250 nan 0.000 0.442 177 D N -0.069 120.439 120.400 0.179 0.000 2.123 177 D HA -0.179 4.454 4.640 -0.011 0.000 0.196 177 D C 1.501 177.824 176.300 0.038 0.000 0.992 177 D CA 1.031 55.117 54.000 0.144 0.000 0.833 177 D CB -0.197 40.791 40.800 0.313 0.000 0.954 177 D HN 0.224 nan 8.370 nan 0.000 0.455 178 F N 0.557 120.506 119.950 -0.002 0.000 2.113 178 F HA -0.147 4.374 4.527 -0.011 0.000 0.297 178 F C 2.125 177.867 175.800 -0.096 0.000 1.103 178 F CA 1.068 58.959 58.000 -0.182 0.000 1.248 178 F CB -0.088 38.731 39.000 -0.301 0.000 0.999 178 F HN -0.178 nan 8.300 nan 0.000 0.475 179 M N 0.352 119.988 119.600 0.060 0.000 2.108 179 M HA -0.216 4.258 4.480 -0.011 0.000 0.261 179 M C 1.609 177.857 176.300 -0.086 0.000 1.066 179 M CA 1.543 56.844 55.300 0.002 0.000 1.107 179 M CB -1.341 31.322 32.600 0.104 0.000 1.356 179 M HN 0.131 nan 8.290 nan 0.000 0.406 180 D N 0.078 120.424 120.400 -0.090 0.000 2.310 180 D HA -0.010 4.623 4.640 -0.011 0.000 0.212 180 D C 2.154 178.346 176.300 -0.181 0.000 0.965 180 D CA 0.801 54.738 54.000 -0.106 0.000 0.879 180 D CB 0.035 40.790 40.800 -0.075 0.000 0.921 180 D HN 0.346 nan 8.370 nan 0.000 0.510 181 L N -1.137 119.912 121.223 -0.291 0.000 2.286 181 L HA -0.012 4.322 4.340 -0.011 0.000 0.203 181 L C 2.123 178.801 176.870 -0.320 0.000 1.068 181 L CA 0.186 54.819 54.840 -0.345 0.000 0.811 181 L CB -0.232 41.518 42.059 -0.516 0.000 0.989 181 L HN -0.065 nan 8.230 nan 0.000 0.467 182 Y N 1.181 121.135 120.300 -0.577 0.000 2.315 182 Y HA -0.171 4.372 4.550 -0.011 0.000 0.288 182 Y C 2.145 177.880 175.900 -0.274 0.000 1.154 182 Y CA 1.315 59.116 58.100 -0.500 0.000 1.229 182 Y CB -0.398 37.627 38.460 -0.724 0.000 0.980 182 Y HN 0.084 nan 8.280 nan 0.000 0.540 183 G N -0.846 107.853 108.800 -0.168 0.000 2.434 183 G HA2 -0.293 3.660 3.960 -0.011 0.000 0.214 183 G HA3 -0.293 3.660 3.960 -0.011 0.000 0.214 183 G C 1.790 176.582 174.900 -0.180 0.000 1.202 183 G CA 1.187 46.198 45.100 -0.148 0.000 0.788 183 G HN 0.477 nan 8.290 nan 0.000 0.539 184 S N -0.107 115.494 115.700 -0.165 0.000 2.537 184 S HA 0.141 4.605 4.470 -0.011 0.000 0.240 184 S C 0.971 175.474 174.600 -0.161 0.000 0.981 184 S CA 0.126 58.239 58.200 -0.144 0.000 0.948 184 S CB -0.255 62.868 63.200 -0.129 0.000 0.759 184 S HN 0.067 nan 8.310 nan 0.000 0.531 185 L N 3.137 124.228 121.223 -0.220 0.000 2.326 185 L HA 0.385 4.719 4.340 -0.011 0.000 0.278 185 L C 0.899 177.632 176.870 -0.228 0.000 1.092 185 L CA -0.138 54.566 54.840 -0.226 0.000 0.810 185 L CB 1.266 43.152 42.059 -0.288 0.000 1.153 185 L HN 0.452 nan 8.230 nan 0.000 0.439 186 S N 0.965 116.566 115.700 -0.165 0.000 2.645 186 S HA 0.091 4.554 4.470 -0.011 0.000 0.266 186 S C 1.045 175.558 174.600 -0.145 0.000 1.258 186 S CA -0.497 57.620 58.200 -0.138 0.000 0.990 186 S CB 1.154 64.299 63.200 -0.093 0.000 0.967 186 S HN 0.700 nan 8.310 nan 0.000 0.556 187 D N 0.293 120.626 120.400 -0.112 0.000 2.182 187 D HA -0.193 4.440 4.640 -0.011 0.000 0.201 187 D C 1.202 177.464 176.300 -0.063 0.000 0.986 187 D CA 1.101 55.048 54.000 -0.089 0.000 0.847 187 D CB -0.305 40.460 40.800 -0.057 0.000 0.942 187 D HN 0.667 nan 8.370 nan 0.000 0.467 188 E N 0.452 120.619 120.200 -0.056 0.000 2.299 188 E HA -0.050 4.294 4.350 -0.011 0.000 0.193 188 E C 1.899 178.473 176.600 -0.044 0.000 0.998 188 E CA 0.166 56.542 56.400 -0.040 0.000 0.851 188 E CB 0.164 29.845 29.700 -0.033 0.000 0.795 188 E HN 0.523 nan 8.360 nan 0.000 0.492 189 E N 0.949 121.110 120.200 -0.066 0.000 2.112 189 E HA -0.101 4.242 4.350 -0.011 0.000 0.190 189 E C 1.672 178.230 176.600 -0.069 0.000 0.979 189 E CA 0.631 56.989 56.400 -0.069 0.000 0.814 189 E CB 0.235 29.880 29.700 -0.092 0.000 0.762 189 E HN 0.043 nan 8.360 nan 0.000 0.460 190 K N 0.535 120.876 120.400 -0.097 0.000 2.209 190 K HA -0.127 4.186 4.320 -0.011 0.000 0.204 190 K C 1.992 178.593 176.600 0.001 0.000 1.048 190 K CA 0.849 57.090 56.287 -0.077 0.000 0.940 190 K CB 0.087 32.501 32.500 -0.143 0.000 0.729 190 K HN 0.055 nan 8.250 nan 0.000 0.451 191 E N 0.847 121.044 120.200 -0.004 0.000 2.072 191 E HA -0.129 4.215 4.350 -0.011 0.000 0.191 191 E C 1.928 178.540 176.600 0.020 0.000 0.985 191 E CA 1.054 57.463 56.400 0.016 0.000 0.801 191 E CB -0.010 29.695 29.700 0.007 0.000 0.750 191 E HN 0.373 nan 8.360 nan 0.000 0.452 192 I N 0.896 121.471 120.570 0.008 0.000 2.676 192 I HA -0.135 4.029 4.170 -0.011 0.000 0.259 192 I C 0.928 177.058 176.117 0.022 0.000 1.194 192 I CA 0.486 61.793 61.300 0.010 0.000 1.473 192 I CB -0.042 37.957 38.000 -0.001 0.000 1.096 192 I HN -0.027 nan 8.210 nan 0.000 0.443 193 L N -1.571 119.670 121.223 0.031 0.000 2.470 193 L HA 0.432 4.765 4.340 -0.011 0.000 0.253 193 L C 0.691 177.609 176.870 0.080 0.000 1.163 193 L CA -0.547 54.323 54.840 0.049 0.000 0.932 193 L CB 0.547 42.631 42.059 0.041 0.000 1.213 193 L HN -0.123 nan 8.230 nan 0.000 0.485 194 T N -3.640 110.964 114.554 0.083 0.000 3.088 194 T HA -0.014 4.330 4.350 -0.011 0.000 0.259 194 T C 0.491 175.265 174.700 0.124 0.000 1.122 194 T CA 0.316 62.480 62.100 0.107 0.000 1.095 194 T CB -0.211 68.708 68.868 0.085 0.000 0.930 194 T HN 0.618 nan 8.240 nan 0.000 0.508 195 D N 0.584 121.053 120.400 0.115 0.000 2.255 195 D HA 0.569 5.203 4.640 -0.011 0.000 0.249 195 D C 1.219 177.627 176.300 0.180 0.000 1.078 195 D CA -0.092 53.984 54.000 0.127 0.000 0.896 195 D CB 1.257 42.117 40.800 0.099 0.000 1.194 195 D HN 0.031 nan 8.370 nan 0.000 0.429 196 A N 2.436 125.387 122.820 0.218 0.000 1.897 196 A HA -0.090 4.223 4.320 -0.011 0.000 0.215 196 A C 2.285 180.065 177.584 0.327 0.000 1.181 196 A CA 0.898 53.129 52.037 0.323 0.000 0.620 196 A CB -0.726 18.472 19.000 0.329 0.000 0.821 196 A HN 0.762 nan 8.150 nan 0.000 0.443 197 C N -0.395 119.048 119.300 0.239 0.000 2.432 197 C HA -0.004 4.450 4.460 -0.011 0.000 0.280 197 C C 2.552 177.667 174.990 0.209 0.000 1.353 197 C CA 0.971 60.111 59.018 0.204 0.000 1.766 197 C CB -1.058 26.748 27.740 0.110 0.000 1.924 197 C HN 0.575 nan 8.230 nan 0.000 0.509 198 K N 0.742 121.243 120.400 0.168 0.000 2.209 198 K HA -0.053 4.261 4.320 -0.011 0.000 0.204 198 K C 1.565 178.237 176.600 0.120 0.000 1.048 198 K CA 1.129 57.491 56.287 0.126 0.000 0.940 198 K CB -0.140 32.419 32.500 0.098 0.000 0.729 198 K HN 0.548 nan 8.250 nan 0.000 0.451 199 I N -0.231 120.428 120.570 0.148 0.000 2.233 199 I HA -0.222 3.941 4.170 -0.011 0.000 0.243 199 I C 1.838 177.966 176.117 0.018 0.000 1.093 199 I CA 1.157 62.489 61.300 0.052 0.000 1.380 199 I CB -0.276 37.723 38.000 -0.001 0.000 1.067 199 I HN -0.022 nan 8.210 nan 0.000 0.413 200 F N 0.675 120.624 119.950 -0.002 0.000 2.095 200 F HA -0.221 4.300 4.527 -0.011 0.000 0.298 200 F C 2.500 178.308 175.800 0.013 0.000 1.104 200 F CA 1.633 59.635 58.000 0.003 0.000 1.232 200 F CB -0.852 38.164 39.000 0.027 0.000 0.987 200 F HN -0.198 nan 8.300 nan 0.000 0.475 201 V N 0.928 120.972 119.914 0.218 0.000 2.261 201 V HA -0.278 3.836 4.120 -0.011 0.000 0.246 201 V C 2.235 178.372 176.094 0.072 0.000 1.047 201 V CA 2.145 64.521 62.300 0.127 0.000 1.015 201 V CB -0.843 31.042 31.823 0.103 0.000 0.642 201 V HN 0.471 nan 8.190 nan 0.000 0.446 202 I N -2.476 118.125 120.570 0.052 0.000 3.001 202 I HA 0.017 4.180 4.170 -0.011 0.000 0.268 202 I C 1.470 177.584 176.117 -0.006 0.000 1.267 202 I CA 1.528 62.840 61.300 0.020 0.000 1.472 202 I CB -0.351 37.658 38.000 0.015 0.000 1.089 202 I HN -0.039 nan 8.210 nan 0.000 0.468 203 K N 2.312 122.700 120.400 -0.020 0.000 2.811 203 K HA 0.332 4.645 4.320 -0.011 0.000 0.217 203 K C 0.723 177.310 176.600 -0.022 0.000 1.115 203 K CA 0.195 56.452 56.287 -0.050 0.000 1.179 203 K CB -0.254 32.175 32.500 -0.118 0.000 0.994 203 K HN 0.472 nan 8.250 nan 0.000 0.464 204 G N 2.723 111.531 108.800 0.013 0.000 2.290 204 G HA2 -0.263 3.691 3.960 -0.011 0.000 0.270 204 G HA3 -0.263 3.691 3.960 -0.011 0.000 0.270 204 G C -0.273 174.660 174.900 0.055 0.000 0.891 204 G CA 0.533 45.652 45.100 0.032 0.000 1.321 204 G HN 0.106 nan 8.290 nan 0.000 0.425 205 K N 0.193 120.657 120.400 0.106 0.000 2.395 205 K HA 0.377 4.691 4.320 -0.011 0.000 0.247 205 K C -0.497 176.204 176.600 0.169 0.000 0.973 205 K CA -1.117 55.269 56.287 0.164 0.000 0.828 205 K CB 1.830 34.501 32.500 0.285 0.000 1.272 205 K HN 0.296 nan 8.250 nan 0.000 0.439 206 D N 1.585 122.085 120.400 0.166 0.000 2.483 206 D HA 0.100 4.733 4.640 -0.011 0.000 0.220 206 D C -0.950 175.451 176.300 0.169 0.000 1.173 206 D CA -0.251 53.846 54.000 0.161 0.000 0.964 206 D CB 0.187 41.086 40.800 0.165 0.000 1.046 206 D HN 0.124 nan 8.370 nan 0.000 0.517 207 V N 3.341 123.310 119.914 0.092 0.000 2.347 207 V HA 0.766 4.880 4.120 -0.011 0.000 0.280 207 V C -0.128 175.912 176.094 -0.090 0.000 1.021 207 V CA -0.448 61.849 62.300 -0.005 0.000 0.847 207 V CB 0.551 32.360 31.823 -0.023 0.000 0.990 207 V HN 0.628 nan 8.190 nan 0.000 0.444 208 A N 6.876 129.556 122.820 -0.232 0.000 2.264 208 A HA 0.819 5.132 4.320 -0.011 0.000 0.304 208 A C -0.305 177.126 177.584 -0.255 0.000 1.100 208 A CA -0.792 51.025 52.037 -0.366 0.000 0.839 208 A CB 0.709 19.191 19.000 -0.862 0.000 1.121 208 A HN 0.963 nan 8.150 nan 0.000 0.496 209 L N 0.643 121.718 121.223 -0.247 0.000 2.375 209 L HA 0.591 4.924 4.340 -0.011 0.000 0.271 209 L C 0.514 177.264 176.870 -0.200 0.000 1.107 209 L CA -0.348 54.352 54.840 -0.233 0.000 0.806 209 L CB 1.336 43.200 42.059 -0.325 0.000 1.146 209 L HN 0.736 nan 8.230 nan 0.000 0.447 210 A N 2.601 125.322 122.820 -0.165 0.000 2.331 210 A HA 0.362 4.675 4.320 -0.011 0.000 0.320 210 A C -0.402 177.107 177.584 -0.125 0.000 1.138 210 A CA -0.728 51.233 52.037 -0.127 0.000 0.790 210 A CB 1.053 19.996 19.000 -0.095 0.000 1.206 210 A HN 0.706 nan 8.150 nan 0.000 0.470 211 K N 2.499 122.834 120.400 -0.108 0.000 2.430 211 K HA 0.210 4.523 4.320 -0.011 0.000 0.280 211 K C 0.677 177.221 176.600 -0.095 0.000 1.063 211 K CA 0.598 56.825 56.287 -0.099 0.000 1.071 211 K CB 0.097 32.554 32.500 -0.071 0.000 0.899 211 K HN 0.810 nan 8.250 nan 0.000 0.473 212 G N 3.166 111.896 108.800 -0.116 0.000 2.574 212 G HA2 0.255 4.208 3.960 -0.011 0.000 0.248 212 G HA3 0.255 4.208 3.960 -0.011 0.000 0.248 212 G C -0.850 173.970 174.900 -0.133 0.000 1.422 212 G CA -0.352 44.682 45.100 -0.110 0.000 1.051 212 G HN 0.619 nan 8.290 nan 0.000 0.560 213 E N -1.242 118.880 120.200 -0.131 0.000 2.290 213 E HA 0.224 4.568 4.350 -0.011 0.000 0.274 213 E C -0.256 176.279 176.600 -0.108 0.000 0.889 213 E CA -0.625 55.712 56.400 -0.106 0.000 0.760 213 E CB 2.086 31.771 29.700 -0.024 0.000 1.206 213 E HN 0.522 nan 8.360 nan 0.000 0.419 214 Y N 0.841 121.139 120.300 -0.002 0.000 2.421 214 Y HA -0.201 4.345 4.550 -0.007 0.000 0.292 214 Y C 2.343 178.221 175.900 -0.037 0.000 1.136 214 Y CA 1.516 59.608 58.100 -0.013 0.000 1.255 214 Y CB 0.306 38.755 38.460 -0.018 0.000 0.991 214 Y HN 0.423 nan 8.280 nan 0.000 0.552 215 S N -0.838 114.909 115.700 0.077 0.000 2.527 215 S HA -0.081 4.382 4.470 -0.011 0.000 0.222 215 S C 0.985 175.576 174.600 -0.015 0.000 0.985 215 S CA 0.189 58.367 58.200 -0.037 0.000 0.921 215 S CB -0.378 62.773 63.200 -0.083 0.000 0.772 215 S HN 0.271 nan 8.310 nan 0.000 0.529 216 N N 2.298 121.031 118.700 0.055 0.000 3.027 216 N HA 0.142 4.875 4.740 -0.011 0.000 0.309 216 N C -0.441 175.139 175.510 0.117 0.000 1.222 216 N CA -0.343 52.778 53.050 0.118 0.000 1.187 216 N CB -0.879 37.656 38.487 0.081 0.000 1.458 216 N HN 0.449 nan 8.380 nan 0.000 0.535 217 L N 0.846 122.157 121.223 0.147 0.000 2.456 217 L HA 0.179 4.512 4.340 -0.011 0.000 0.272 217 L C 0.447 177.385 176.870 0.113 0.000 1.189 217 L CA 0.338 55.246 54.840 0.112 0.000 0.846 217 L CB 0.506 42.618 42.059 0.088 0.000 1.111 217 L HN 0.185 nan 8.230 nan 0.000 0.475 218 K N 6.027 126.459 120.400 0.053 0.000 2.292 218 K HA 0.338 4.652 4.320 -0.011 0.000 0.270 218 K C -0.799 175.808 176.600 0.011 0.000 1.062 218 K CA -0.491 55.805 56.287 0.015 0.000 0.916 218 K CB 0.280 32.774 32.500 -0.010 0.000 1.166 218 K HN 0.659 nan 8.250 nan 0.000 0.458 219 I N 4.788 125.362 120.570 0.006 0.000 2.471 219 I HA -0.037 4.127 4.170 -0.011 0.000 0.294 219 I C 0.766 176.864 176.117 -0.032 0.000 1.123 219 I CA 0.254 61.551 61.300 -0.004 0.000 1.336 219 I CB 0.707 38.703 38.000 -0.007 0.000 1.430 219 I HN 0.701 nan 8.210 nan 0.000 0.533 220 T N 1.683 116.223 114.554 -0.022 0.000 3.125 220 T HA 0.058 4.402 4.350 -0.011 0.000 0.252 220 T C 0.925 175.611 174.700 -0.023 0.000 0.981 220 T CA 0.308 62.390 62.100 -0.029 0.000 1.069 220 T CB 0.404 69.259 68.868 -0.022 0.000 1.091 220 T HN 0.674 nan 8.240 nan 0.000 0.460 221 T N 0.612 115.158 114.554 -0.013 0.000 2.884 221 T HA 0.488 4.832 4.350 -0.011 0.000 0.277 221 T C 1.751 176.447 174.700 -0.008 0.000 0.976 221 T CA -0.125 61.969 62.100 -0.009 0.000 0.956 221 T CB 1.070 69.934 68.868 -0.005 0.000 1.113 221 T HN -0.013 nan 8.240 nan 0.000 0.554 222 V N -0.862 119.049 119.914 -0.005 0.000 2.307 222 V HA -0.086 4.027 4.120 -0.011 0.000 0.245 222 V C 2.921 179.015 176.094 -0.001 0.000 1.045 222 V CA 2.086 64.385 62.300 -0.002 0.000 1.024 222 V CB -2.420 29.403 31.823 -0.000 0.000 0.651 222 V HN 1.109 nan 8.190 nan 0.000 0.449 223 T N -2.054 112.499 114.554 -0.002 0.000 2.803 223 T HA -0.268 4.075 4.350 -0.011 0.000 0.269 223 T C 1.603 176.302 174.700 -0.002 0.000 1.052 223 T CA 1.832 63.930 62.100 -0.003 0.000 1.136 223 T CB -0.814 68.051 68.868 -0.005 0.000 0.864 223 T HN 0.478 nan 8.240 nan 0.000 0.467 224 D N 1.023 121.423 120.400 -0.000 0.000 2.144 224 D HA -0.004 4.630 4.640 -0.011 0.000 0.199 224 D C 2.082 178.392 176.300 0.016 0.000 0.984 224 D CA 0.625 54.629 54.000 0.006 0.000 0.834 224 D CB -0.378 40.425 40.800 0.007 0.000 0.955 224 D HN 0.328 nan 8.370 nan 0.000 0.465 225 L N 0.518 121.747 121.223 0.011 0.000 2.093 225 L HA -0.161 4.173 4.340 -0.011 0.000 0.208 225 L C 2.363 179.244 176.870 0.017 0.000 1.085 225 L CA 1.132 55.981 54.840 0.015 0.000 0.755 225 L CB -0.115 41.947 42.059 0.005 0.000 0.904 225 L HN -0.011 nan 8.230 nan 0.000 0.435 226 K N 0.101 120.506 120.400 0.008 0.000 2.026 226 K HA -0.208 4.106 4.320 -0.011 0.000 0.208 226 K C 2.020 178.619 176.600 -0.002 0.000 1.048 226 K CA 1.349 57.638 56.287 0.004 0.000 0.929 226 K CB 0.068 32.568 32.500 -0.000 0.000 0.713 226 K HN 0.151 nan 8.250 nan 0.000 0.439 227 I N 1.474 122.039 120.570 -0.009 0.000 2.163 227 I HA -0.231 3.932 4.170 -0.011 0.000 0.243 227 I C 2.533 178.629 176.117 -0.036 0.000 1.085 227 I CA 1.587 62.868 61.300 -0.031 0.000 1.347 227 I CB -1.654 36.321 38.000 -0.042 0.000 1.044 227 I HN 0.262 nan 8.210 nan 0.000 0.408 228 A N 0.882 123.712 122.820 0.017 0.000 1.883 228 A HA -0.230 4.084 4.320 -0.011 0.000 0.217 228 A C 2.385 180.037 177.584 0.113 0.000 1.186 228 A CA 1.695 53.800 52.037 0.114 0.000 0.624 228 A CB -0.584 18.541 19.000 0.210 0.000 0.822 228 A HN 0.357 nan 8.150 nan 0.000 0.444 229 K N 0.181 120.615 120.400 0.057 0.000 2.103 229 K HA -0.145 4.168 4.320 -0.011 0.000 0.207 229 K C 2.379 178.996 176.600 0.028 0.000 1.048 229 K CA 1.645 57.957 56.287 0.041 0.000 0.930 229 K CB -0.209 32.307 32.500 0.026 0.000 0.716 229 K HN 0.690 nan 8.250 nan 0.000 0.444 230 S N 0.444 116.146 115.700 0.004 0.000 2.428 230 S HA -0.081 4.383 4.470 -0.011 0.000 0.230 230 S C 1.915 176.497 174.600 -0.030 0.000 1.014 230 S CA 0.762 58.954 58.200 -0.013 0.000 0.957 230 S CB -0.115 63.069 63.200 -0.027 0.000 0.784 230 S HN 0.191 nan 8.310 nan 0.000 0.499 231 M N -0.051 119.516 119.600 -0.057 0.000 2.419 231 M HA 0.352 4.825 4.480 -0.011 0.000 0.264 231 M C 0.600 176.900 176.300 0.000 0.000 1.082 231 M CA 0.597 55.822 55.300 -0.125 0.000 1.119 231 M CB 0.033 32.375 32.600 -0.431 0.000 1.398 231 M HN 0.401 nan 8.290 nan 0.000 0.453 232 I N 0.000 120.620 120.570 0.084 0.000 2.984 232 I HA 0.000 4.163 4.170 -0.011 0.000 0.288 232 I CA 0.000 61.367 61.300 0.112 0.000 1.566 232 I CB 0.000 38.080 38.000 0.134 0.000 1.214 232 I HN 0.000 nan 8.210 nan 0.000 0.494