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 2qnu_1_B DATA FIRST_RESID 3 DATA SEQUENCE SVGFYGXLAG RGDFVSRGLP NTFVEPWDAW LASGXRASQD ELGAAWLDAY DATA SEQUENCE LTSPLWRFAI APGLLGGEAV TGVVXPSIDR VGRYFPLTVA CLLPANADLG DATA SEQUENCE GLVGGDDGWF EQVESLLLST LEPEAEVEAF EQAVAQLPAP PCXPRIEQSL DATA SEQUENCE IXXNLLRSEA VTPAQRLAAL AQHACDGASH WWGRGSARIS AGLXRYQGLP DATA SEQUENCE PAPAFGRFLT GEGEVIPLFP GIP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.591 174.600 -0.014 0.000 1.055 3 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 3 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 4 V N 2.042 121.968 119.914 0.019 0.000 2.630 4 V HA 0.886 5.006 4.120 0.000 0.000 0.305 4 V C 0.861 176.976 176.094 0.035 0.000 1.046 4 V CA 0.238 62.566 62.300 0.047 0.000 0.934 4 V CB 1.182 33.070 31.823 0.109 0.000 1.003 4 V HN 0.528 nan 8.190 nan 0.000 0.451 5 G N 2.008 110.834 108.800 0.042 0.000 3.021 5 G HA2 0.872 4.832 3.960 0.000 0.000 0.290 5 G HA3 0.872 4.832 3.960 0.000 0.000 0.290 5 G C -1.465 173.562 174.900 0.212 0.000 1.291 5 G CA -0.536 44.604 45.100 0.066 0.000 0.834 5 G HN 0.885 nan 8.290 nan 0.000 0.564 6 F N -2.190 117.854 119.950 0.155 0.000 2.668 6 F HA 0.833 5.360 4.527 0.000 0.000 0.309 6 F C -1.736 174.326 175.800 0.437 0.000 1.117 6 F CA -1.815 56.354 58.000 0.282 0.000 0.951 6 F CB 1.879 41.057 39.000 0.297 0.000 1.323 6 F HN 0.718 nan 8.300 nan 0.000 0.451 7 Y N 0.853 121.473 120.300 0.532 0.000 2.519 7 Y HA 0.715 5.266 4.550 0.000 0.000 0.336 7 Y C -0.442 175.873 175.900 0.691 0.000 1.089 7 Y CA -0.150 58.254 58.100 0.506 0.000 1.025 7 Y CB 2.152 40.917 38.460 0.508 0.000 1.318 7 Y HN 1.514 nan 8.280 nan 0.000 0.452 11 A N 0.881 123.654 122.820 -0.080 0.000 1.997 11 A HA 0.040 4.360 4.320 0.000 0.000 0.221 11 A C 1.692 179.241 177.584 -0.059 0.000 1.172 11 A CA 2.328 54.325 52.037 -0.065 0.000 0.645 11 A CB -1.242 17.722 19.000 -0.060 0.000 0.813 11 A HN 1.365 nan 8.150 nan 0.000 0.454 12 G N -1.812 106.950 108.800 -0.063 0.000 3.026 12 G HA2 0.260 4.220 3.960 0.000 0.000 0.208 12 G HA3 0.260 4.220 3.960 0.000 0.000 0.208 12 G C 0.572 175.461 174.900 -0.019 0.000 1.169 12 G CA -0.260 44.816 45.100 -0.039 0.000 0.788 12 G HN 0.292 nan 8.290 nan 0.000 0.533 13 R N -1.217 119.269 120.500 -0.023 0.000 2.651 13 R HA 0.345 4.686 4.340 0.000 0.000 0.278 13 R C 0.778 177.056 176.300 -0.037 0.000 1.010 13 R CA -0.223 55.874 56.100 -0.006 0.000 0.896 13 R CB 1.457 31.777 30.300 0.032 0.000 1.211 13 R HN 0.029 nan 8.270 nan 0.000 0.456 14 G N 0.910 109.690 108.800 -0.034 0.000 2.551 14 G HA2 -0.108 3.853 3.960 0.000 0.000 0.216 14 G HA3 -0.108 3.853 3.960 0.000 0.000 0.216 14 G C 0.197 175.041 174.900 -0.093 0.000 1.137 14 G CA 0.424 45.487 45.100 -0.061 0.000 0.798 14 G HN 0.625 nan 8.290 nan 0.000 0.536 15 D N -0.718 119.642 120.400 -0.066 0.000 2.592 15 D HA 0.395 5.036 4.640 0.000 0.000 0.259 15 D C -0.503 175.727 176.300 -0.118 0.000 1.144 15 D CA -1.566 52.389 54.000 -0.076 0.000 1.080 15 D CB 0.116 40.936 40.800 0.033 0.000 1.225 15 D HN -0.044 nan 8.370 nan 0.000 0.619 16 F N -0.386 119.535 119.950 -0.049 0.000 2.563 16 F HA 0.272 4.799 4.527 0.000 0.000 0.363 16 F C 0.780 176.586 175.800 0.010 0.000 1.123 16 F CA -0.043 57.907 58.000 -0.084 0.000 1.307 16 F CB 0.831 39.771 39.000 -0.101 0.000 1.115 16 F HN 0.150 nan 8.300 nan 0.000 0.592 17 V N 0.122 120.166 119.914 0.217 0.000 2.735 17 V HA 0.816 4.936 4.120 0.000 0.000 0.310 17 V C -0.644 175.593 176.094 0.238 0.000 1.061 17 V CA -0.660 61.799 62.300 0.266 0.000 0.913 17 V CB 1.627 33.681 31.823 0.385 0.000 1.005 17 V HN 0.696 nan 8.190 nan 0.000 0.428 18 S N 4.099 119.855 115.700 0.094 0.000 2.668 18 S HA 0.749 5.219 4.470 0.000 0.000 0.277 18 S C -0.979 173.454 174.600 -0.278 0.000 1.170 18 S CA -0.815 57.381 58.200 -0.007 0.000 0.994 18 S CB 1.160 64.528 63.200 0.279 0.000 1.051 18 S HN 0.955 nan 8.310 nan 0.000 0.484 19 R N 1.994 122.107 120.500 -0.645 0.000 2.725 19 R HA 0.610 4.950 4.340 0.000 0.000 0.277 19 R C 0.814 176.974 176.300 -0.234 0.000 0.987 19 R CA -0.393 55.486 56.100 -0.368 0.000 0.901 19 R CB 1.095 31.212 30.300 -0.304 0.000 1.207 19 R HN 1.237 nan 8.270 nan 0.000 0.463 20 G N 0.499 109.244 108.800 -0.093 0.000 2.168 20 G HA2 -0.258 3.702 3.960 0.000 0.000 0.263 20 G HA3 -0.258 3.702 3.960 0.000 0.000 0.263 20 G C -0.429 174.450 174.900 -0.035 0.000 0.977 20 G CA 0.214 45.287 45.100 -0.046 0.000 0.659 20 G HN 0.270 nan 8.290 nan 0.000 0.533 21 L N 1.628 122.839 121.223 -0.021 0.000 2.346 21 L HA 0.681 5.021 4.340 0.000 0.000 0.276 21 L C -1.529 175.376 176.870 0.058 0.000 1.006 21 L CA -2.494 52.359 54.840 0.023 0.000 0.817 21 L CB 1.555 43.674 42.059 0.100 0.000 1.272 21 L HN 0.015 nan 8.230 nan 0.000 0.421 22 P HA 0.269 nan 4.420 nan 0.000 0.278 22 P C 0.058 177.411 177.300 0.089 0.000 1.258 22 P CA -0.434 62.705 63.100 0.066 0.000 0.811 22 P CB 1.005 32.738 31.700 0.054 0.000 1.063 23 N N -0.068 118.656 118.700 0.040 0.000 2.381 23 N HA -0.145 4.595 4.740 0.000 0.000 0.182 23 N C 1.529 177.047 175.510 0.014 0.000 1.025 23 N CA 1.734 54.787 53.050 0.005 0.000 0.888 23 N CB -0.476 38.002 38.487 -0.014 0.000 0.965 23 N HN 0.542 nan 8.380 nan 0.000 0.438 24 T N -2.410 112.175 114.554 0.052 0.000 2.737 24 T HA -0.212 4.138 4.350 0.000 0.000 0.269 24 T C 1.721 176.483 174.700 0.104 0.000 1.040 24 T CA 1.147 63.286 62.100 0.065 0.000 1.142 24 T CB -0.717 68.196 68.868 0.075 0.000 0.861 24 T HN 0.271 nan 8.240 nan 0.000 0.456 25 F N 1.683 121.636 119.950 0.005 0.000 2.179 25 F HA 0.233 4.761 4.527 0.000 0.000 0.292 25 F C 2.248 178.082 175.800 0.056 0.000 1.089 25 F CA 0.341 58.356 58.000 0.025 0.000 1.295 25 F CB -0.454 38.539 39.000 -0.011 0.000 1.041 25 F HN -0.010 nan 8.300 nan 0.000 0.487 26 V N 0.858 120.640 119.914 -0.220 0.000 2.261 26 V HA -0.278 3.842 4.120 0.000 0.000 0.246 26 V C 2.363 178.240 176.094 -0.361 0.000 1.047 26 V CA 2.274 64.327 62.300 -0.412 0.000 1.015 26 V CB -0.790 30.838 31.823 -0.325 0.000 0.642 26 V HN 0.345 nan 8.190 nan 0.000 0.446 27 E N 0.095 120.166 120.200 -0.215 0.000 2.035 27 E HA -0.233 4.118 4.350 0.000 0.000 0.204 27 E C -0.062 176.468 176.600 -0.116 0.000 1.025 27 E CA 2.284 58.594 56.400 -0.150 0.000 0.835 27 E CB -1.109 28.539 29.700 -0.086 0.000 0.764 27 E HN 0.542 nan 8.360 nan 0.000 0.457 28 P HA -0.201 nan 4.420 nan 0.000 0.219 28 P C 1.271 178.584 177.300 0.023 0.000 1.150 28 P CA 1.176 64.262 63.100 -0.022 0.000 0.814 28 P CB -0.450 31.252 31.700 0.003 0.000 0.787 29 W N 2.022 123.113 121.300 -0.348 0.000 2.355 29 W HA -0.192 4.469 4.660 0.000 0.000 0.309 29 W C 1.700 178.253 176.519 0.058 0.000 1.206 29 W CA 1.886 59.071 57.345 -0.268 0.000 1.284 29 W CB -0.723 28.186 29.460 -0.918 0.000 1.145 29 W HN -0.012 nan 8.180 nan 0.000 0.502 30 D N 0.515 120.892 120.400 -0.038 0.000 2.116 30 D HA -0.224 4.417 4.640 0.000 0.000 0.193 30 D C 2.324 178.632 176.300 0.013 0.000 0.998 30 D CA 2.762 56.799 54.000 0.062 0.000 0.836 30 D CB -0.414 40.344 40.800 -0.071 0.000 0.951 30 D HN 0.056 nan 8.370 nan 0.000 0.449 31 A N -0.541 122.262 122.820 -0.029 0.000 1.930 31 A HA -0.098 4.222 4.320 0.000 0.000 0.217 31 A C 2.052 179.607 177.584 -0.048 0.000 1.175 31 A CA 1.416 53.432 52.037 -0.035 0.000 0.627 31 A CB -1.346 17.643 19.000 -0.019 0.000 0.815 31 A HN 0.660 nan 8.150 nan 0.000 0.443 32 W N 0.566 121.753 121.300 -0.189 0.000 2.381 32 W HA -0.074 4.587 4.660 0.000 0.000 0.301 32 W C 1.664 177.976 176.519 -0.345 0.000 1.205 32 W CA 1.644 58.854 57.345 -0.225 0.000 1.285 32 W CB -0.325 29.021 29.460 -0.189 0.000 1.133 32 W HN 0.224 nan 8.180 nan 0.000 0.521 33 L N 0.711 121.569 121.223 -0.609 0.000 2.017 33 L HA -0.181 4.159 4.340 0.000 0.000 0.208 33 L C 2.781 179.195 176.870 -0.760 0.000 1.073 33 L CA 1.525 55.809 54.840 -0.927 0.000 0.745 33 L CB -1.410 40.253 42.059 -0.661 0.000 0.894 33 L HN 0.101 nan 8.230 nan 0.000 0.432 34 A N -0.479 122.164 122.820 -0.294 0.000 1.908 34 A HA -0.220 4.100 4.320 0.000 0.000 0.218 34 A C 2.490 179.871 177.584 -0.340 0.000 1.181 34 A CA 2.247 54.184 52.037 -0.166 0.000 0.627 34 A CB -0.647 18.350 19.000 -0.005 0.000 0.818 34 A HN 0.422 nan 8.150 nan 0.000 0.445 35 S N -0.071 115.398 115.700 -0.386 0.000 2.368 35 S HA 0.085 4.555 4.470 0.000 0.000 0.225 35 S C 1.453 175.759 174.600 -0.490 0.000 1.030 35 S CA 0.531 58.519 58.200 -0.353 0.000 0.999 35 S CB -0.759 62.280 63.200 -0.269 0.000 0.844 35 S HN 0.841 nan 8.310 nan 0.000 0.459 39 A N 0.789 123.477 122.820 -0.221 0.000 1.898 39 A HA -0.099 4.221 4.320 0.000 0.000 0.216 39 A C 1.953 179.500 177.584 -0.063 0.000 1.181 39 A CA 2.309 54.269 52.037 -0.129 0.000 0.620 39 A CB -0.917 18.019 19.000 -0.106 0.000 0.819 39 A HN 0.578 nan 8.150 nan 0.000 0.442 40 S N -0.156 115.544 115.700 -0.000 0.000 2.370 40 S HA -0.307 4.163 4.470 0.000 0.000 0.226 40 S C 1.985 176.663 174.600 0.129 0.000 1.033 40 S CA 1.605 59.922 58.200 0.195 0.000 1.011 40 S CB -0.696 62.809 63.200 0.508 0.000 0.852 40 S HN 0.670 nan 8.310 nan 0.000 0.457 41 Q N 1.097 120.746 119.800 -0.252 0.000 2.061 41 Q HA -0.153 4.187 4.340 0.000 0.000 0.204 41 Q C 1.896 177.780 176.000 -0.192 0.000 0.984 41 Q CA 1.778 57.277 55.803 -0.506 0.000 0.846 41 Q CB -0.341 27.900 28.738 -0.828 0.000 0.902 41 Q HN 0.568 nan 8.270 nan 0.000 0.421 42 D N 0.376 120.686 120.400 -0.150 0.000 2.117 42 D HA -0.142 4.498 4.640 0.000 0.000 0.197 42 D C 1.586 177.867 176.300 -0.032 0.000 0.987 42 D CA 1.098 55.045 54.000 -0.088 0.000 0.829 42 D CB -0.038 40.712 40.800 -0.083 0.000 0.961 42 D HN 0.294 nan 8.370 nan 0.000 0.460 43 E N -0.226 119.972 120.200 -0.003 0.000 2.072 43 E HA -0.018 4.332 4.350 0.000 0.000 0.190 43 E C 2.149 178.780 176.600 0.051 0.000 0.982 43 E CA 0.484 56.899 56.400 0.025 0.000 0.803 43 E CB 0.095 29.818 29.700 0.039 0.000 0.755 43 E HN 0.217 nan 8.360 nan 0.000 0.453 44 L N -0.704 120.579 121.223 0.099 0.000 2.354 44 L HA 0.159 4.499 4.340 0.000 0.000 0.212 44 L C 1.508 178.448 176.870 0.117 0.000 1.091 44 L CA 0.226 55.146 54.840 0.134 0.000 0.828 44 L CB -0.457 41.751 42.059 0.249 0.000 0.973 44 L HN 0.283 nan 8.230 nan 0.000 0.461 45 G N 0.727 109.579 108.800 0.086 0.000 2.611 45 G HA2 -0.462 3.498 3.960 0.000 0.000 0.301 45 G HA3 -0.462 3.498 3.960 0.000 0.000 0.301 45 G C 1.016 175.974 174.900 0.097 0.000 1.233 45 G CA 0.600 45.732 45.100 0.054 0.000 0.993 45 G HN 0.357 nan 8.290 nan 0.000 0.553 46 A N -0.443 122.418 122.820 0.069 0.000 2.024 46 A HA 0.252 4.573 4.320 0.000 0.000 0.220 46 A C 2.862 180.501 177.584 0.091 0.000 1.164 46 A CA 3.207 55.288 52.037 0.073 0.000 0.643 46 A CB -0.837 18.190 19.000 0.045 0.000 0.806 46 A HN 2.268 nan 8.150 nan 0.000 0.451 47 A N -2.201 120.674 122.820 0.090 0.000 2.206 47 A HA 0.028 4.348 4.320 0.000 0.000 0.211 47 A C 1.675 179.312 177.584 0.089 0.000 1.158 47 A CA 0.985 53.065 52.037 0.071 0.000 0.761 47 A CB -0.720 18.312 19.000 0.053 0.000 0.801 47 A HN 0.835 nan 8.150 nan 0.000 0.473 48 W N 0.167 121.454 121.300 -0.021 0.000 2.355 48 W HA -0.179 4.481 4.660 0.000 0.000 0.309 48 W C 1.606 178.108 176.519 -0.028 0.000 1.206 48 W CA 1.848 59.178 57.345 -0.026 0.000 1.284 48 W CB -0.284 29.139 29.460 -0.061 0.000 1.145 48 W HN 0.300 nan 8.180 nan 0.000 0.502 49 L N 1.091 122.305 121.223 -0.016 0.000 2.093 49 L HA -0.155 4.185 4.340 0.000 0.000 0.208 49 L C 1.815 178.516 176.870 -0.280 0.000 1.085 49 L CA 2.389 57.071 54.840 -0.265 0.000 0.755 49 L CB -1.088 40.956 42.059 -0.025 0.000 0.904 49 L HN -0.135 nan 8.230 nan 0.000 0.435 50 D N 0.043 120.352 120.400 -0.152 0.000 2.117 50 D HA -0.153 4.487 4.640 0.000 0.000 0.197 50 D C 2.233 178.439 176.300 -0.157 0.000 0.987 50 D CA 1.561 55.488 54.000 -0.121 0.000 0.829 50 D CB -0.311 40.453 40.800 -0.061 0.000 0.961 50 D HN 0.484 nan 8.370 nan 0.000 0.460 51 A N 0.159 122.867 122.820 -0.188 0.000 1.858 51 A HA -0.229 4.092 4.320 0.000 0.000 0.216 51 A C 2.242 179.684 177.584 -0.237 0.000 1.190 51 A CA 1.531 53.459 52.037 -0.181 0.000 0.617 51 A CB -1.260 17.645 19.000 -0.157 0.000 0.827 51 A HN 0.376 nan 8.150 nan 0.000 0.443 52 Y N -0.057 119.878 120.300 -0.609 0.000 2.097 52 Y HA -0.226 4.324 4.550 0.000 0.000 0.282 52 Y C 1.987 177.663 175.900 -0.373 0.000 1.152 52 Y CA 1.859 59.573 58.100 -0.645 0.000 1.136 52 Y CB -0.217 37.445 38.460 -1.329 0.000 0.975 52 Y HN 0.207 nan 8.280 nan 0.000 0.498 53 L N 0.038 121.060 121.223 -0.335 0.000 2.131 53 L HA -0.157 4.183 4.340 0.000 0.000 0.210 53 L C 2.297 179.028 176.870 -0.231 0.000 1.092 53 L CA 2.407 57.082 54.840 -0.274 0.000 0.759 53 L CB -1.450 40.522 42.059 -0.144 0.000 0.903 53 L HN 0.566 nan 8.230 nan 0.000 0.435 54 T N -4.850 109.587 114.554 -0.194 0.000 3.134 54 T HA 0.185 4.535 4.350 0.000 0.000 0.260 54 T C 0.748 175.363 174.700 -0.142 0.000 1.027 54 T CA 0.098 62.111 62.100 -0.145 0.000 0.913 54 T CB -0.310 68.496 68.868 -0.103 0.000 1.046 54 T HN 0.240 nan 8.240 nan 0.000 0.553 55 S N 1.712 117.309 115.700 -0.171 0.000 2.603 55 S HA 0.537 5.007 4.470 0.000 0.000 0.268 55 S C -2.699 171.809 174.600 -0.153 0.000 1.317 55 S CA -1.191 56.945 58.200 -0.106 0.000 1.012 55 S CB 0.358 63.521 63.200 -0.061 0.000 0.926 55 S HN 0.103 nan 8.310 nan 0.000 0.539 56 P HA 0.276 nan 4.420 nan 0.000 0.271 56 P C -1.005 176.017 177.300 -0.463 0.000 1.233 56 P CA -0.543 62.282 63.100 -0.459 0.000 0.789 56 P CB 0.226 31.350 31.700 -0.960 0.000 0.951 57 L N 1.718 122.691 121.223 -0.417 0.000 2.290 57 L HA 0.273 4.613 4.340 0.000 0.000 0.284 57 L C -0.445 176.197 176.870 -0.381 0.000 1.078 57 L CA 0.421 55.113 54.840 -0.247 0.000 0.815 57 L CB -0.109 41.865 42.059 -0.141 0.000 1.162 57 L HN 0.364 nan 8.230 nan 0.000 0.435 58 W N 4.112 125.465 121.300 0.089 0.000 2.376 58 W HA 0.569 5.229 4.660 0.001 0.000 0.312 58 W C 0.166 176.754 176.519 0.116 0.000 1.060 58 W CA -0.753 56.680 57.345 0.146 0.000 1.221 58 W CB 0.832 30.450 29.460 0.264 0.000 1.281 58 W HN 0.338 nan 8.180 nan 0.000 0.456 59 R N 3.077 123.550 120.500 -0.046 0.000 2.490 59 R HA 0.561 4.902 4.340 0.000 0.000 0.280 59 R C -0.665 175.300 176.300 -0.558 0.000 1.077 59 R CA -0.456 55.304 56.100 -0.567 0.000 1.065 59 R CB 0.511 29.895 30.300 -1.527 0.000 1.003 59 R HN 0.456 nan 8.270 nan 0.000 0.470 60 F N -1.220 118.465 119.950 -0.442 0.000 2.645 60 F HA 0.808 5.335 4.527 0.000 0.000 0.310 60 F C -1.404 174.394 175.800 -0.003 0.000 1.102 60 F CA -1.467 56.331 58.000 -0.337 0.000 0.952 60 F CB 1.678 40.277 39.000 -0.668 0.000 1.326 60 F HN 0.495 nan 8.300 nan 0.000 0.456 61 A N 3.040 126.051 122.820 0.318 0.000 2.375 61 A HA 0.802 5.122 4.320 0.000 0.000 0.295 61 A C -1.462 176.211 177.584 0.149 0.000 1.066 61 A CA -0.577 51.619 52.037 0.266 0.000 0.722 61 A CB 0.776 19.946 19.000 0.283 0.000 1.206 61 A HN 0.786 nan 8.150 nan 0.000 0.435 62 I N 2.408 123.058 120.570 0.135 0.000 2.406 62 I HA 0.514 4.684 4.170 0.000 0.000 0.290 62 I C 0.873 177.034 176.117 0.074 0.000 0.999 62 I CA -0.596 60.743 61.300 0.065 0.000 1.124 62 I CB 1.964 39.988 38.000 0.039 0.000 1.289 62 I HN 0.782 nan 8.210 nan 0.000 0.441 63 A N 7.929 130.788 122.820 0.065 0.000 2.507 63 A HA 0.365 4.685 4.320 0.000 0.000 0.235 63 A C -2.389 175.223 177.584 0.047 0.000 1.070 63 A CA -0.789 51.279 52.037 0.051 0.000 0.768 63 A CB -0.613 18.413 19.000 0.043 0.000 1.011 63 A HN 0.420 nan 8.150 nan 0.000 0.502 64 P HA 0.284 nan 4.420 nan 0.000 0.266 64 P C 0.975 178.298 177.300 0.039 0.000 1.195 64 P CA 1.685 64.807 63.100 0.037 0.000 0.768 64 P CB 0.629 32.343 31.700 0.024 0.000 0.838 65 G N 1.697 110.525 108.800 0.047 0.000 2.179 65 G HA2 -0.285 3.676 3.960 0.000 0.000 0.260 65 G HA3 -0.285 3.676 3.960 0.000 0.000 0.260 65 G C 0.731 175.659 174.900 0.046 0.000 0.977 65 G CA 0.219 45.345 45.100 0.043 0.000 0.641 65 G HN 0.487 nan 8.290 nan 0.000 0.533 66 L N -0.872 120.382 121.223 0.051 0.000 2.375 66 L HA 0.358 4.699 4.340 0.000 0.000 0.215 66 L C 2.413 179.313 176.870 0.051 0.000 1.108 66 L CA 0.694 55.560 54.840 0.043 0.000 0.830 66 L CB -0.161 41.919 42.059 0.034 0.000 0.959 66 L HN 0.346 nan 8.230 nan 0.000 0.457 67 L N -1.885 119.388 121.223 0.084 0.000 3.361 67 L HA 0.420 4.760 4.340 0.000 0.000 0.187 67 L C 1.273 178.198 176.870 0.092 0.000 1.335 67 L CA 0.099 55.001 54.840 0.105 0.000 1.736 67 L CB -0.590 41.588 42.059 0.198 0.000 1.878 67 L HN -0.010 nan 8.230 nan 0.000 0.899 68 G N -1.313 107.565 108.800 0.129 0.000 2.543 68 G HA2 0.373 4.334 3.960 0.000 0.000 0.267 68 G HA3 0.373 4.334 3.960 0.000 0.000 0.267 68 G C 0.542 175.491 174.900 0.081 0.000 1.406 68 G CA 0.153 45.311 45.100 0.097 0.000 1.048 68 G HN 0.453 nan 8.290 nan 0.000 0.548 69 G N -1.297 107.539 108.800 0.061 0.000 2.880 69 G HA2 0.248 4.209 3.960 0.000 0.000 0.209 69 G HA3 0.248 4.209 3.960 0.000 0.000 0.209 69 G C 0.473 175.395 174.900 0.036 0.000 1.157 69 G CA 0.121 45.246 45.100 0.043 0.000 0.779 69 G HN 0.454 nan 8.290 nan 0.000 0.539 70 E N 0.051 120.276 120.200 0.041 0.000 2.318 70 E HA 0.602 4.952 4.350 0.000 0.000 0.265 70 E C 0.483 177.100 176.600 0.029 0.000 1.069 70 E CA -0.213 56.199 56.400 0.021 0.000 0.893 70 E CB 1.367 31.069 29.700 0.002 0.000 1.076 70 E HN 0.182 nan 8.360 nan 0.000 0.414 71 A N 1.346 124.171 122.820 0.008 0.000 2.346 71 A HA 0.496 4.816 4.320 0.000 0.000 0.252 71 A C -0.612 176.967 177.584 -0.009 0.000 1.089 71 A CA -0.406 51.639 52.037 0.012 0.000 0.797 71 A CB 0.741 19.741 19.000 0.001 0.000 1.047 71 A HN 0.380 nan 8.150 nan 0.000 0.494 72 V N 0.401 120.328 119.914 0.022 0.000 2.808 72 V HA 0.734 4.854 4.120 0.000 0.000 0.308 72 V C -0.413 175.728 176.094 0.079 0.000 1.099 72 V CA 0.273 62.573 62.300 -0.001 0.000 0.920 72 V CB 2.128 33.925 31.823 -0.044 0.000 1.014 72 V HN 1.276 nan 8.190 nan 0.000 0.425 73 T N 3.808 118.334 114.554 -0.047 0.000 2.906 73 T HA 0.965 5.316 4.350 0.000 0.000 0.295 73 T C -0.205 174.279 174.700 -0.360 0.000 1.061 73 T CA 0.393 62.408 62.100 -0.142 0.000 1.000 73 T CB 1.490 70.332 68.868 -0.043 0.000 1.103 73 T HN 1.834 nan 8.240 nan 0.000 0.486 74 G N 0.931 109.285 108.800 -0.742 0.000 2.336 74 G HA2 0.483 4.443 3.960 0.000 0.000 0.286 74 G HA3 0.483 4.443 3.960 0.000 0.000 0.286 74 G C -2.042 172.454 174.900 -0.672 0.000 1.269 74 G CA -0.051 44.689 45.100 -0.600 0.000 0.873 74 G HN 0.964 nan 8.290 nan 0.000 0.494 75 V N -0.462 119.329 119.914 -0.205 0.000 2.841 75 V HA 0.805 4.925 4.120 0.000 0.000 0.310 75 V C -0.246 176.108 176.094 0.434 0.000 1.090 75 V CA -0.598 61.767 62.300 0.110 0.000 0.930 75 V CB 1.253 33.102 31.823 0.043 0.000 1.014 75 V HN 1.289 nan 8.190 nan 0.000 0.425 79 S N 0.705 116.485 115.700 0.133 0.000 2.819 79 S HA 0.946 5.416 4.470 0.000 0.000 0.299 79 S C -1.898 172.905 174.600 0.340 0.000 1.192 79 S CA -0.558 57.752 58.200 0.185 0.000 0.847 79 S CB 1.030 64.313 63.200 0.140 0.000 1.224 79 S HN 0.571 nan 8.310 nan 0.000 0.537 80 I N 1.505 122.181 120.570 0.177 0.000 2.882 80 I HA 0.348 4.519 4.170 0.000 0.000 0.298 80 I C -1.887 174.212 176.117 -0.031 0.000 1.462 80 I CA -0.711 60.635 61.300 0.076 0.000 1.000 80 I CB 2.010 40.039 38.000 0.049 0.000 1.340 80 I HN 0.903 nan 8.210 nan 0.000 0.462 81 D N 4.409 124.742 120.400 -0.112 0.000 2.478 81 D HA 0.263 4.903 4.640 0.000 0.000 0.263 81 D C 0.780 177.013 176.300 -0.112 0.000 1.153 81 D CA -0.507 53.417 54.000 -0.125 0.000 1.038 81 D CB 0.727 41.414 40.800 -0.189 0.000 1.120 81 D HN 0.460 nan 8.370 nan 0.000 0.564 82 R N -0.137 120.308 120.500 -0.091 0.000 2.152 82 R HA -0.071 4.269 4.340 0.000 0.000 0.232 82 R C 1.153 177.408 176.300 -0.076 0.000 1.117 82 R CA 1.767 57.825 56.100 -0.070 0.000 0.981 82 R CB -0.815 29.455 30.300 -0.051 0.000 0.870 82 R HN 0.442 nan 8.270 nan 0.000 0.451 83 V N -2.836 117.021 119.914 -0.094 0.000 3.249 83 V HA 0.513 4.634 4.120 0.000 0.000 0.338 83 V C 0.852 176.871 176.094 -0.125 0.000 1.363 83 V CA 0.157 62.402 62.300 -0.091 0.000 1.205 83 V CB -0.136 31.641 31.823 -0.077 0.000 1.164 83 V HN 0.375 nan 8.190 nan 0.000 0.458 84 G N 1.070 109.767 108.800 -0.171 0.000 2.157 84 G HA2 -0.249 3.712 3.960 0.000 0.000 0.248 84 G HA3 -0.249 3.712 3.960 0.000 0.000 0.248 84 G C 0.242 174.859 174.900 -0.471 0.000 0.979 84 G CA 0.173 45.117 45.100 -0.260 0.000 0.650 84 G HN 0.665 nan 8.290 nan 0.000 0.529 85 R N -0.541 119.734 120.500 -0.374 0.000 2.410 85 R HA 0.550 4.890 4.340 0.000 0.000 0.288 85 R C -0.592 175.479 176.300 -0.383 0.000 1.051 85 R CA -0.595 55.287 56.100 -0.363 0.000 1.021 85 R CB 0.617 30.798 30.300 -0.200 0.000 1.032 85 R HN 0.219 nan 8.270 nan 0.000 0.481 86 Y N 2.283 122.635 120.300 0.087 0.000 2.327 86 Y HA 0.369 4.919 4.550 0.000 0.000 0.336 86 Y C -0.342 175.716 175.900 0.265 0.000 1.035 86 Y CA -0.250 57.954 58.100 0.174 0.000 1.165 86 Y CB 0.668 39.199 38.460 0.118 0.000 1.181 86 Y HN 0.437 nan 8.280 nan 0.000 0.494 87 F N 4.562 124.682 119.950 0.283 0.000 2.650 87 F HA 0.511 5.038 4.527 0.000 0.000 0.310 87 F C -2.805 173.208 175.800 0.354 0.000 1.112 87 F CA -2.623 55.537 58.000 0.267 0.000 0.986 87 F CB 1.919 40.991 39.000 0.119 0.000 1.285 87 F HN 0.257 nan 8.300 nan 0.000 0.440 88 P HA 0.201 nan 4.420 nan 0.000 0.271 88 P C -1.478 176.033 177.300 0.352 0.000 1.233 88 P CA -0.097 63.128 63.100 0.208 0.000 0.789 88 P CB 0.596 32.376 31.700 0.133 0.000 0.951 89 L N 1.613 123.032 121.223 0.326 0.000 2.341 89 L HA 0.546 4.886 4.340 0.000 0.000 0.278 89 L C -0.766 176.378 176.870 0.456 0.000 1.005 89 L CA 0.242 55.302 54.840 0.366 0.000 0.818 89 L CB 1.403 43.578 42.059 0.193 0.000 1.259 89 L HN 0.247 nan 8.230 nan 0.000 0.418 90 T N 4.157 119.072 114.554 0.603 0.000 2.841 90 T HA 0.614 4.964 4.350 0.000 0.000 0.283 90 T C -0.854 174.173 174.700 0.545 0.000 1.000 90 T CA -0.447 62.035 62.100 0.638 0.000 0.977 90 T CB 1.727 71.118 68.868 0.871 0.000 0.979 90 T HN 0.331 nan 8.240 nan 0.000 0.446 91 V N 2.515 122.665 119.914 0.394 0.000 2.398 91 V HA 0.819 4.940 4.120 0.000 0.000 0.286 91 V C -0.010 176.178 176.094 0.157 0.000 1.026 91 V CA -0.642 61.822 62.300 0.274 0.000 0.868 91 V CB 1.146 33.048 31.823 0.132 0.000 0.982 91 V HN 1.108 nan 8.190 nan 0.000 0.443 92 A N 3.785 126.661 122.820 0.095 0.000 2.422 92 A HA 0.677 4.997 4.320 0.000 0.000 0.302 92 A C -0.815 176.723 177.584 -0.077 0.000 1.041 92 A CA -0.454 51.548 52.037 -0.059 0.000 0.708 92 A CB 1.635 20.434 19.000 -0.336 0.000 1.257 92 A HN 0.909 nan 8.150 nan 0.000 0.414 93 C N 3.813 123.078 119.300 -0.060 0.000 2.298 93 C HA 0.710 5.170 4.460 0.000 0.000 0.323 93 C C -0.446 174.424 174.990 -0.199 0.000 1.284 93 C CA -0.600 58.352 59.018 -0.110 0.000 1.577 93 C CB -0.924 26.740 27.740 -0.126 0.000 2.249 93 C HN 0.806 nan 8.230 nan 0.000 0.497 94 L N 6.805 127.908 121.223 -0.200 0.000 2.319 94 L HA 0.507 4.847 4.340 0.000 0.000 0.280 94 L C 0.016 176.810 176.870 -0.127 0.000 1.099 94 L CA 0.641 55.377 54.840 -0.174 0.000 0.828 94 L CB 0.829 42.795 42.059 -0.155 0.000 1.150 94 L HN 0.600 nan 8.230 nan 0.000 0.442 95 L N 5.182 126.341 121.223 -0.106 0.000 2.313 95 L HA 0.610 4.951 4.340 0.000 0.000 0.268 95 L C -2.138 174.696 176.870 -0.060 0.000 1.010 95 L CA -2.142 52.641 54.840 -0.095 0.000 0.814 95 L CB 1.286 43.281 42.059 -0.106 0.000 1.304 95 L HN 0.380 nan 8.230 nan 0.000 0.441 96 P HA -0.040 nan 4.420 nan 0.000 0.265 96 P C 0.005 177.291 177.300 -0.025 0.000 1.187 96 P CA 0.088 63.167 63.100 -0.035 0.000 0.766 96 P CB 0.699 32.377 31.700 -0.036 0.000 0.820 97 A N 3.442 126.255 122.820 -0.012 0.000 2.131 97 A HA -0.193 4.127 4.320 0.000 0.000 0.220 97 A C 1.350 178.931 177.584 -0.005 0.000 1.158 97 A CA 1.670 53.705 52.037 -0.003 0.000 0.665 97 A CB -1.079 17.924 19.000 0.004 0.000 0.795 97 A HN 0.704 nan 8.150 nan 0.000 0.460 98 N N -0.228 118.465 118.700 -0.011 0.000 2.251 98 N HA 0.369 5.109 4.740 0.000 0.000 0.217 98 N C 0.171 175.670 175.510 -0.019 0.000 1.124 98 N CA 0.451 53.494 53.050 -0.011 0.000 0.843 98 N CB -0.474 38.007 38.487 -0.010 0.000 1.024 98 N HN 0.297 nan 8.380 nan 0.000 0.501 99 A N 0.330 123.134 122.820 -0.027 0.000 2.332 99 A HA 0.246 4.566 4.320 0.000 0.000 0.258 99 A C -0.266 177.298 177.584 -0.034 0.000 1.087 99 A CA -0.407 51.606 52.037 -0.039 0.000 0.802 99 A CB 0.087 19.053 19.000 -0.057 0.000 1.042 99 A HN 0.337 nan 8.150 nan 0.000 0.489 100 D N 1.843 122.219 120.400 -0.040 0.000 2.483 100 D HA 0.278 4.918 4.640 0.000 0.000 0.220 100 D C 0.800 177.074 176.300 -0.044 0.000 1.173 100 D CA -0.092 53.886 54.000 -0.037 0.000 0.964 100 D CB -0.299 40.478 40.800 -0.037 0.000 1.046 100 D HN 0.406 nan 8.370 nan 0.000 0.517 101 L N 2.611 123.812 121.223 -0.037 0.000 2.265 101 L HA 0.028 4.368 4.340 0.000 0.000 0.215 101 L C 2.345 179.164 176.870 -0.085 0.000 1.117 101 L CA 0.955 55.773 54.840 -0.037 0.000 0.782 101 L CB -0.278 41.775 42.059 -0.010 0.000 0.914 101 L HN 0.528 nan 8.230 nan 0.000 0.441 102 G N 0.093 108.839 108.800 -0.090 0.000 2.421 102 G HA2 -0.192 3.768 3.960 0.000 0.000 0.216 102 G HA3 -0.192 3.768 3.960 0.000 0.000 0.216 102 G C 1.557 176.380 174.900 -0.128 0.000 1.171 102 G CA 0.700 45.724 45.100 -0.127 0.000 0.775 102 G HN 0.468 nan 8.290 nan 0.000 0.543 103 G N -0.001 108.749 108.800 -0.083 0.000 2.534 103 G HA2 0.063 4.023 3.960 0.000 0.000 0.217 103 G HA3 0.063 4.023 3.960 0.000 0.000 0.217 103 G C 1.611 176.480 174.900 -0.051 0.000 1.128 103 G CA 0.781 45.841 45.100 -0.067 0.000 0.784 103 G HN 0.371 nan 8.290 nan 0.000 0.542 104 L N 0.384 121.582 121.223 -0.042 0.000 2.084 104 L HA 0.195 4.536 4.340 0.000 0.000 0.202 104 L C 2.877 179.741 176.870 -0.009 0.000 1.074 104 L CA 1.111 55.980 54.840 0.050 0.000 0.757 104 L CB -0.450 41.654 42.059 0.074 0.000 0.918 104 L HN 0.027 nan 8.230 nan 0.000 0.444 105 V N 0.100 119.876 119.914 -0.230 0.000 2.287 105 V HA -0.190 3.930 4.120 0.000 0.000 0.248 105 V C 2.054 177.796 176.094 -0.587 0.000 1.053 105 V CA 1.831 63.713 62.300 -0.697 0.000 1.027 105 V CB -1.393 29.986 31.823 -0.739 0.000 0.646 105 V HN 0.603 nan 8.190 nan 0.000 0.447 106 G N -0.762 107.838 108.800 -0.333 0.000 3.440 106 G HA2 0.484 4.444 3.960 0.000 0.000 0.263 106 G HA3 0.484 4.444 3.960 0.000 0.000 0.263 106 G C 0.315 175.142 174.900 -0.122 0.000 1.236 106 G CA 0.567 45.527 45.100 -0.233 0.000 0.927 106 G HN 0.644 nan 8.290 nan 0.000 0.530 107 G N -0.566 108.193 108.800 -0.069 0.000 3.175 107 G HA2 0.443 4.404 3.960 0.000 0.000 0.255 107 G HA3 0.443 4.404 3.960 0.000 0.000 0.255 107 G C -1.165 173.788 174.900 0.088 0.000 1.352 107 G CA -0.715 44.393 45.100 0.014 0.000 1.037 107 G HN 0.140 nan 8.290 nan 0.000 0.556 108 D N -0.787 119.681 120.400 0.114 0.000 2.488 108 D HA 0.060 4.700 4.640 0.000 0.000 0.238 108 D C 0.712 177.176 176.300 0.273 0.000 1.138 108 D CA 0.034 54.123 54.000 0.148 0.000 0.873 108 D CB 0.702 41.571 40.800 0.115 0.000 1.183 108 D HN 0.181 nan 8.370 nan 0.000 0.458 109 D N 2.905 123.458 120.400 0.254 0.000 2.348 109 D HA -0.031 4.610 4.640 0.000 0.000 0.216 109 D C 1.978 178.489 176.300 0.351 0.000 0.970 109 D CA 0.542 54.752 54.000 0.350 0.000 0.889 109 D CB -0.086 40.853 40.800 0.232 0.000 0.912 109 D HN 0.647 nan 8.370 nan 0.000 0.524 110 G N 0.402 109.352 108.800 0.249 0.000 2.491 110 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 110 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 110 G C 1.518 176.512 174.900 0.157 0.000 1.180 110 G CA 0.607 45.809 45.100 0.170 0.000 0.774 110 G HN 0.307 nan 8.290 nan 0.000 0.562 111 W N 0.984 122.272 121.300 -0.021 0.000 2.335 111 W HA -0.037 4.624 4.660 0.000 0.000 0.311 111 W C 2.309 178.693 176.519 -0.225 0.000 1.213 111 W CA 1.597 58.829 57.345 -0.189 0.000 1.274 111 W CB -0.477 28.762 29.460 -0.368 0.000 1.148 111 W HN 0.159 nan 8.180 nan 0.000 0.498 112 F N 0.832 120.872 119.950 0.150 0.000 2.134 112 F HA -0.187 4.340 4.527 0.000 0.000 0.299 112 F C 2.353 178.066 175.800 -0.146 0.000 1.097 112 F CA 2.187 60.161 58.000 -0.044 0.000 1.264 112 F CB -1.151 37.923 39.000 0.124 0.000 1.001 112 F HN -0.057 nan 8.300 nan 0.000 0.479 113 E N -0.119 120.144 120.200 0.104 0.000 2.077 113 E HA -0.249 4.102 4.350 0.000 0.000 0.193 113 E C 2.169 178.724 176.600 -0.075 0.000 0.989 113 E CA 1.402 57.814 56.400 0.019 0.000 0.800 113 E CB -0.290 29.441 29.700 0.052 0.000 0.746 113 E HN 0.558 nan 8.360 nan 0.000 0.452 114 Q N 0.237 119.953 119.800 -0.140 0.000 2.084 114 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 114 Q C 2.390 178.220 176.000 -0.284 0.000 0.978 114 Q CA 1.330 57.012 55.803 -0.202 0.000 0.844 114 Q CB -0.070 28.520 28.738 -0.248 0.000 0.898 114 Q HN 0.153 nan 8.270 nan 0.000 0.426 115 V N 1.437 121.074 119.914 -0.462 0.000 2.358 115 V HA -0.250 3.870 4.120 0.000 0.000 0.246 115 V C 1.964 177.938 176.094 -0.201 0.000 1.047 115 V CA 1.920 63.950 62.300 -0.450 0.000 1.035 115 V CB -0.512 30.879 31.823 -0.720 0.000 0.658 115 V HN 0.354 nan 8.190 nan 0.000 0.452 116 E N 0.061 120.174 120.200 -0.145 0.000 2.085 116 E HA -0.240 4.110 4.350 0.000 0.000 0.194 116 E C 2.388 178.952 176.600 -0.061 0.000 0.994 116 E CA 1.604 57.960 56.400 -0.073 0.000 0.801 116 E CB -0.285 29.381 29.700 -0.057 0.000 0.743 116 E HN 0.573 nan 8.360 nan 0.000 0.453 117 S N 0.490 116.148 115.700 -0.069 0.000 2.399 117 S HA -0.114 4.356 4.470 0.000 0.000 0.231 117 S C 1.973 176.554 174.600 -0.030 0.000 1.022 117 S CA 0.703 58.873 58.200 -0.050 0.000 0.983 117 S CB -0.108 63.061 63.200 -0.051 0.000 0.803 117 S HN 0.176 nan 8.310 nan 0.000 0.480 118 L N 0.611 121.820 121.223 -0.025 0.000 2.044 118 L HA -0.005 4.335 4.340 0.000 0.000 0.205 118 L C 2.544 179.485 176.870 0.119 0.000 1.075 118 L CA 1.056 55.937 54.840 0.068 0.000 0.747 118 L CB -0.575 41.517 42.059 0.056 0.000 0.903 118 L HN 0.334 nan 8.230 nan 0.000 0.435 119 L N -0.365 120.903 121.223 0.077 0.000 2.042 119 L HA -0.268 4.072 4.340 0.000 0.000 0.210 119 L C 2.545 179.364 176.870 -0.085 0.000 1.076 119 L CA 1.322 56.157 54.840 -0.009 0.000 0.749 119 L CB -0.488 41.582 42.059 0.019 0.000 0.893 119 L HN 0.269 nan 8.230 nan 0.000 0.432 120 L N -0.455 120.734 121.223 -0.056 0.000 2.083 120 L HA -0.207 4.133 4.340 0.000 0.000 0.209 120 L C 2.881 179.707 176.870 -0.073 0.000 1.083 120 L CA 1.466 56.266 54.840 -0.066 0.000 0.752 120 L CB -0.667 41.360 42.059 -0.054 0.000 0.899 120 L HN 0.406 nan 8.230 nan 0.000 0.433 121 S N -0.815 114.850 115.700 -0.059 0.000 2.420 121 S HA -0.235 4.235 4.470 0.000 0.000 0.237 121 S C 1.947 176.487 174.600 -0.101 0.000 1.023 121 S CA 1.722 59.889 58.200 -0.054 0.000 0.991 121 S CB -1.014 62.181 63.200 -0.007 0.000 0.792 121 S HN 0.614 nan 8.310 nan 0.000 0.488 122 T N -0.541 113.902 114.554 -0.186 0.000 3.118 122 T HA 0.268 4.619 4.350 0.000 0.000 0.260 122 T C 1.520 176.123 174.700 -0.161 0.000 1.139 122 T CA 0.418 62.365 62.100 -0.255 0.000 1.085 122 T CB -0.528 68.046 68.868 -0.489 0.000 0.934 122 T HN 0.448 nan 8.240 nan 0.000 0.518 123 L N 0.116 121.269 121.223 -0.116 0.000 2.509 123 L HA 0.274 4.614 4.340 0.000 0.000 0.222 123 L C 0.854 177.688 176.870 -0.060 0.000 1.123 123 L CA 0.197 54.990 54.840 -0.079 0.000 0.856 123 L CB -0.304 41.715 42.059 -0.067 0.000 0.985 123 L HN 0.282 nan 8.230 nan 0.000 0.456 124 E N 2.869 123.033 120.200 -0.060 0.000 2.328 124 E HA 0.067 4.418 4.350 0.000 0.000 0.265 124 E C -2.118 174.458 176.600 -0.040 0.000 1.057 124 E CA -1.803 54.571 56.400 -0.043 0.000 0.916 124 E CB 0.272 29.949 29.700 -0.039 0.000 0.993 124 E HN 0.017 nan 8.360 nan 0.000 0.446 125 P HA 0.092 nan 4.420 nan 0.000 0.276 125 P C -0.950 176.337 177.300 -0.021 0.000 1.264 125 P CA 0.090 63.175 63.100 -0.025 0.000 0.769 125 P CB 0.626 32.315 31.700 -0.020 0.000 0.840 126 E N 1.802 121.990 120.200 -0.020 0.000 2.302 126 E HA 0.524 4.874 4.350 0.000 0.000 0.263 126 E C -0.762 175.825 176.600 -0.021 0.000 0.897 126 E CA -0.796 55.590 56.400 -0.023 0.000 0.809 126 E CB 1.818 31.507 29.700 -0.018 0.000 1.270 126 E HN 0.443 nan 8.360 nan 0.000 0.410 127 A N 3.439 126.240 122.820 -0.031 0.000 2.354 127 A HA 0.277 4.597 4.320 0.000 0.000 0.269 127 A C -0.031 177.544 177.584 -0.016 0.000 1.109 127 A CA -0.364 51.657 52.037 -0.026 0.000 0.800 127 A CB 0.483 19.457 19.000 -0.043 0.000 1.045 127 A HN 0.634 nan 8.150 nan 0.000 0.489 128 E N 1.676 121.877 120.200 0.002 0.000 2.257 128 E HA 0.174 4.524 4.350 0.000 0.000 0.278 128 E C 0.857 177.479 176.600 0.037 0.000 1.049 128 E CA -0.403 56.007 56.400 0.016 0.000 0.876 128 E CB 1.098 30.811 29.700 0.021 0.000 1.035 128 E HN 0.465 nan 8.360 nan 0.000 0.419 129 V N 4.267 124.202 119.914 0.034 0.000 2.317 129 V HA -0.348 3.772 4.120 0.000 0.000 0.251 129 V C 1.783 177.951 176.094 0.122 0.000 1.065 129 V CA 2.150 64.493 62.300 0.072 0.000 1.049 129 V CB -0.575 31.286 31.823 0.063 0.000 0.651 129 V HN 0.717 nan 8.190 nan 0.000 0.450 130 E N 0.643 120.895 120.200 0.087 0.000 2.130 130 E HA -0.243 4.107 4.350 0.000 0.000 0.196 130 E C 2.269 178.908 176.600 0.065 0.000 0.998 130 E CA 1.493 57.940 56.400 0.078 0.000 0.806 130 E CB -0.437 29.296 29.700 0.055 0.000 0.738 130 E HN 0.650 nan 8.360 nan 0.000 0.459 131 A N 1.019 123.876 122.820 0.062 0.000 1.897 131 A HA -0.136 4.185 4.320 0.000 0.000 0.215 131 A C 2.004 179.618 177.584 0.050 0.000 1.181 131 A CA 0.957 53.020 52.037 0.045 0.000 0.620 131 A CB -0.759 18.265 19.000 0.039 0.000 0.821 131 A HN 0.351 nan 8.150 nan 0.000 0.443 132 F N 1.042 120.944 119.950 -0.080 0.000 2.065 132 F HA -0.242 4.285 4.527 0.000 0.000 0.298 132 F C 2.246 177.961 175.800 -0.142 0.000 1.112 132 F CA 2.398 60.313 58.000 -0.141 0.000 1.212 132 F CB -0.196 38.675 39.000 -0.215 0.000 0.975 132 F HN 0.351 nan 8.300 nan 0.000 0.476 133 E N -0.121 119.965 120.200 -0.190 0.000 2.058 133 E HA -0.290 4.061 4.350 0.000 0.000 0.194 133 E C 2.194 178.736 176.600 -0.097 0.000 0.997 133 E CA 1.673 57.993 56.400 -0.133 0.000 0.801 133 E CB -0.327 29.473 29.700 0.166 0.000 0.746 133 E HN 0.616 nan 8.360 nan 0.000 0.450 134 Q N 0.287 120.056 119.800 -0.051 0.000 2.061 134 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 134 Q C 2.273 178.226 176.000 -0.078 0.000 0.984 134 Q CA 1.609 57.389 55.803 -0.038 0.000 0.846 134 Q CB -0.250 28.480 28.738 -0.012 0.000 0.902 134 Q HN 0.272 nan 8.270 nan 0.000 0.421 135 A N 0.204 122.951 122.820 -0.121 0.000 1.883 135 A HA -0.173 4.147 4.320 0.000 0.000 0.217 135 A C 2.343 179.818 177.584 -0.182 0.000 1.186 135 A CA 1.609 53.565 52.037 -0.135 0.000 0.624 135 A CB -0.880 18.046 19.000 -0.124 0.000 0.822 135 A HN 0.236 nan 8.150 nan 0.000 0.444 136 V N -0.159 119.567 119.914 -0.313 0.000 2.332 136 V HA -0.274 3.846 4.120 0.000 0.000 0.248 136 V C 3.005 179.046 176.094 -0.090 0.000 1.055 136 V CA 2.047 64.195 62.300 -0.253 0.000 1.038 136 V CB -1.200 30.414 31.823 -0.349 0.000 0.651 136 V HN 0.626 nan 8.190 nan 0.000 0.450 137 A N -1.203 121.582 122.820 -0.058 0.000 2.067 137 A HA -0.194 4.127 4.320 0.000 0.000 0.219 137 A C 2.074 179.649 177.584 -0.014 0.000 1.158 137 A CA 1.275 53.305 52.037 -0.012 0.000 0.661 137 A CB -0.338 18.665 19.000 0.005 0.000 0.801 137 A HN 0.644 nan 8.150 nan 0.000 0.452 138 Q N -1.225 118.557 119.800 -0.030 0.000 2.360 138 Q HA 0.204 4.544 4.340 0.000 0.000 0.202 138 Q C -0.537 175.455 176.000 -0.012 0.000 0.915 138 Q CA -0.345 55.446 55.803 -0.020 0.000 0.943 138 Q CB 0.091 28.813 28.738 -0.026 0.000 1.064 138 Q HN 0.474 nan 8.270 nan 0.000 0.511 139 L N 2.730 123.946 121.223 -0.012 0.000 2.349 139 L HA 0.232 4.573 4.340 0.000 0.000 0.275 139 L C -2.078 174.843 176.870 0.085 0.000 1.115 139 L CA -1.880 52.969 54.840 0.016 0.000 0.820 139 L CB 0.492 42.535 42.059 -0.027 0.000 1.135 139 L HN -0.059 nan 8.230 nan 0.000 0.445 140 P HA 0.241 nan 4.420 nan 0.000 0.276 140 P C -1.112 176.272 177.300 0.139 0.000 1.252 140 P CA -0.626 62.535 63.100 0.102 0.000 0.802 140 P CB 0.682 32.433 31.700 0.085 0.000 1.035 141 A N 2.590 125.389 122.820 -0.036 0.000 2.448 141 A HA 0.373 4.693 4.320 0.000 0.000 0.239 141 A C -1.907 175.366 177.584 -0.518 0.000 1.080 141 A CA -0.936 50.958 52.037 -0.239 0.000 0.779 141 A CB -1.547 17.323 19.000 -0.217 0.000 1.026 141 A HN 0.464 nan 8.150 nan 0.000 0.499 142 P HA 0.269 nan 4.420 nan 0.000 0.272 142 P C -2.690 174.326 177.300 -0.474 0.000 1.223 142 P CA -1.180 61.250 63.100 -1.117 0.000 0.784 142 P CB -0.495 30.345 31.700 -1.432 0.000 0.923 143 P HA 0.155 nan 4.420 nan 0.000 0.281 143 P C -0.439 176.784 177.300 -0.128 0.000 1.286 143 P CA -0.045 62.966 63.100 -0.149 0.000 0.772 143 P CB -0.002 31.657 31.700 -0.068 0.000 0.862 147 R N 1.640 122.129 120.500 -0.019 0.000 2.539 147 R HA 0.515 4.855 4.340 0.000 0.000 0.275 147 R C 0.772 177.067 176.300 -0.008 0.000 1.077 147 R CA -0.822 55.270 56.100 -0.013 0.000 1.097 147 R CB 0.625 30.922 30.300 -0.005 0.000 1.018 147 R HN 0.147 nan 8.270 nan 0.000 0.483 148 I N 1.974 122.541 120.570 -0.006 0.000 2.906 148 I HA -0.145 4.025 4.170 0.000 0.000 0.302 148 I C 1.136 177.253 176.117 -0.000 0.000 1.220 148 I CA 0.747 62.044 61.300 -0.005 0.000 1.441 148 I CB -0.393 37.605 38.000 -0.004 0.000 1.336 148 I HN 0.819 nan 8.210 nan 0.000 0.565 149 E N 7.020 127.219 120.200 -0.002 0.000 2.465 149 E HA -0.011 4.339 4.350 0.000 0.000 0.260 149 E C -0.762 175.841 176.600 0.004 0.000 0.980 149 E CA 0.206 56.606 56.400 0.000 0.000 0.927 149 E CB 0.597 30.295 29.700 -0.003 0.000 0.934 149 E HN 0.542 nan 8.360 nan 0.000 0.459 150 Q N 2.172 121.976 119.800 0.008 0.000 2.456 150 Q HA 0.406 4.746 4.340 0.000 0.000 0.284 150 Q C -1.060 174.947 176.000 0.012 0.000 1.061 150 Q CA -0.785 55.025 55.803 0.012 0.000 0.799 150 Q CB 2.312 31.064 28.738 0.024 0.000 1.445 150 Q HN 0.722 nan 8.270 nan 0.000 0.411 151 S N -0.013 115.694 115.700 0.012 0.000 3.359 151 S HA 0.853 5.323 4.470 0.000 0.000 0.323 151 S C -1.314 173.295 174.600 0.014 0.000 1.143 151 S CA -0.568 57.639 58.200 0.012 0.000 0.989 151 S CB 0.907 64.112 63.200 0.007 0.000 1.375 151 S HN 0.362 nan 8.310 nan 0.000 0.728 152 L N -0.249 120.981 121.223 0.011 0.000 2.403 152 L HA 0.784 5.124 4.340 0.000 0.000 0.253 152 L C -1.492 175.382 176.870 0.007 0.000 1.045 152 L CA -0.352 54.495 54.840 0.011 0.000 0.845 152 L CB 1.897 43.965 42.059 0.016 0.000 1.447 152 L HN 0.812 nan 8.230 nan 0.000 0.411 157 L N 1.908 123.133 121.223 0.003 0.000 2.326 157 L HA 0.694 5.034 4.340 0.000 0.000 0.278 157 L C -0.771 176.097 176.870 -0.004 0.000 1.092 157 L CA -0.693 54.144 54.840 -0.005 0.000 0.810 157 L CB 0.832 42.887 42.059 -0.006 0.000 1.153 157 L HN 0.361 nan 8.230 nan 0.000 0.439 158 L N 5.718 126.931 121.223 -0.017 0.000 2.316 158 L HA 0.516 4.856 4.340 0.000 0.000 0.280 158 L C -0.367 176.490 176.870 -0.022 0.000 1.006 158 L CA -0.157 54.675 54.840 -0.014 0.000 0.836 158 L CB 0.798 42.841 42.059 -0.027 0.000 1.221 158 L HN 0.748 nan 8.230 nan 0.000 0.418 159 R N 3.137 123.631 120.500 -0.010 0.000 2.254 159 R HA 0.602 4.943 4.340 0.000 0.000 0.318 159 R C -0.827 175.468 176.300 -0.008 0.000 1.031 159 R CA -0.190 55.903 56.100 -0.012 0.000 0.905 159 R CB 0.806 31.101 30.300 -0.008 0.000 1.050 159 R HN 0.743 nan 8.270 nan 0.000 0.456 160 S N 2.919 118.611 115.700 -0.012 0.000 2.509 160 S HA 0.206 4.677 4.470 0.000 0.000 0.297 160 S C -0.659 173.936 174.600 -0.009 0.000 1.118 160 S CA -0.917 57.279 58.200 -0.007 0.000 1.074 160 S CB 1.756 64.950 63.200 -0.009 0.000 1.038 160 S HN 0.533 nan 8.310 nan 0.000 0.498 161 E N 2.039 122.235 120.200 -0.006 0.000 2.110 161 E HA 0.366 4.716 4.350 0.000 0.000 0.300 161 E C -0.560 176.035 176.600 -0.009 0.000 1.278 161 E CA -0.151 56.245 56.400 -0.007 0.000 1.365 161 E CB -0.009 29.687 29.700 -0.006 0.000 1.283 161 E HN 0.595 nan 8.360 nan 0.000 0.490 162 A N 0.969 123.783 122.820 -0.011 0.000 2.332 162 A HA 0.408 4.728 4.320 0.000 0.000 0.300 162 A C 0.645 178.221 177.584 -0.013 0.000 1.153 162 A CA -0.695 51.335 52.037 -0.012 0.000 0.764 162 A CB 0.877 19.869 19.000 -0.013 0.000 1.174 162 A HN 0.209 nan 8.150 nan 0.000 0.467 163 V N 0.491 120.398 119.914 -0.012 0.000 3.477 163 V HA 0.333 4.453 4.120 0.000 0.000 0.297 163 V C 0.396 176.483 176.094 -0.012 0.000 1.433 163 V CA 1.029 63.322 62.300 -0.012 0.000 1.052 163 V CB -0.550 31.267 31.823 -0.010 0.000 0.895 163 V HN 0.943 nan 8.190 nan 0.000 0.438 164 T N -3.497 111.049 114.554 -0.013 0.000 2.924 164 T HA 0.647 4.997 4.350 0.000 0.000 0.291 164 T C -2.126 172.565 174.700 -0.015 0.000 1.045 164 T CA -1.621 60.472 62.100 -0.013 0.000 1.015 164 T CB 1.726 70.586 68.868 -0.012 0.000 1.103 164 T HN -0.027 nan 8.240 nan 0.000 0.496 165 P HA -0.028 nan 4.420 nan 0.000 0.216 165 P C 1.647 178.937 177.300 -0.018 0.000 1.150 165 P CA 1.419 64.508 63.100 -0.017 0.000 0.837 165 P CB -0.247 31.443 31.700 -0.016 0.000 0.786 166 A N -0.395 122.414 122.820 -0.017 0.000 1.902 166 A HA -0.258 4.062 4.320 0.000 0.000 0.217 166 A C 2.282 179.855 177.584 -0.018 0.000 1.181 166 A CA 1.585 53.611 52.037 -0.018 0.000 0.623 166 A CB -1.263 17.727 19.000 -0.016 0.000 0.818 166 A HN 0.188 nan 8.150 nan 0.000 0.443 167 Q N -0.981 118.809 119.800 -0.017 0.000 2.123 167 Q HA -0.084 4.256 4.340 0.000 0.000 0.199 167 Q C 2.369 178.360 176.000 -0.016 0.000 0.966 167 Q CA 1.041 56.835 55.803 -0.016 0.000 0.845 167 Q CB -0.089 28.641 28.738 -0.014 0.000 0.907 167 Q HN 0.617 nan 8.270 nan 0.000 0.439 168 R N 0.082 120.572 120.500 -0.017 0.000 2.092 168 R HA -0.128 4.212 4.340 0.000 0.000 0.231 168 R C 2.254 178.542 176.300 -0.020 0.000 1.119 168 R CA 0.815 56.904 56.100 -0.019 0.000 0.970 168 R CB -0.277 30.011 30.300 -0.021 0.000 0.864 168 R HN 0.159 nan 8.270 nan 0.000 0.440 169 L N 0.732 121.942 121.223 -0.022 0.000 2.017 169 L HA -0.094 4.246 4.340 0.000 0.000 0.208 169 L C 2.318 179.174 176.870 -0.024 0.000 1.073 169 L CA 1.887 56.713 54.840 -0.025 0.000 0.745 169 L CB -0.547 41.495 42.059 -0.027 0.000 0.894 169 L HN 0.118 nan 8.230 nan 0.000 0.432 170 A N -0.668 122.138 122.820 -0.023 0.000 1.933 170 A HA -0.135 4.186 4.320 0.000 0.000 0.218 170 A C 2.431 180.007 177.584 -0.013 0.000 1.175 170 A CA 1.753 53.776 52.037 -0.024 0.000 0.628 170 A CB -1.110 17.875 19.000 -0.024 0.000 0.814 170 A HN 0.558 nan 8.150 nan 0.000 0.444 171 A N -0.625 122.191 122.820 -0.006 0.000 1.902 171 A HA -0.016 4.305 4.320 0.000 0.000 0.217 171 A C 2.053 179.655 177.584 0.030 0.000 1.181 171 A CA 1.702 53.744 52.037 0.009 0.000 0.623 171 A CB -0.549 18.450 19.000 -0.001 0.000 0.818 171 A HN 0.402 nan 8.150 nan 0.000 0.443 172 L N -0.391 120.840 121.223 0.013 0.000 2.017 172 L HA -0.119 4.221 4.340 0.000 0.000 0.208 172 L C 3.023 179.923 176.870 0.050 0.000 1.073 172 L CA 1.948 56.806 54.840 0.030 0.000 0.745 172 L CB -0.829 41.230 42.059 -0.001 0.000 0.894 172 L HN 0.388 nan 8.230 nan 0.000 0.432 173 A N -0.791 122.032 122.820 0.004 0.000 1.908 173 A HA -0.278 4.042 4.320 0.000 0.000 0.218 173 A C 2.168 179.738 177.584 -0.024 0.000 1.181 173 A CA 1.821 53.842 52.037 -0.028 0.000 0.627 173 A CB -0.569 18.391 19.000 -0.066 0.000 0.818 173 A HN 0.618 nan 8.150 nan 0.000 0.445 174 Q N -1.205 118.594 119.800 -0.003 0.000 2.096 174 Q HA -0.242 4.099 4.340 0.000 0.000 0.204 174 Q C 2.146 178.163 176.000 0.028 0.000 0.982 174 Q CA 1.423 57.227 55.803 0.002 0.000 0.850 174 Q CB -0.622 28.124 28.738 0.013 0.000 0.901 174 Q HN 0.878 nan 8.270 nan 0.000 0.422 175 H N 0.938 120.007 119.070 -0.001 0.000 2.387 175 H HA -0.058 4.498 4.556 0.000 0.000 0.299 175 H C 1.890 177.241 175.328 0.038 0.000 1.099 175 H CA 1.572 57.629 56.048 0.016 0.000 1.315 175 H CB 0.114 29.883 29.762 0.011 0.000 1.380 175 H HN 0.327 nan 8.280 nan 0.000 0.513 176 A N -0.003 122.841 122.820 0.041 0.000 2.070 176 A HA -0.122 4.198 4.320 0.000 0.000 0.220 176 A C 2.695 180.339 177.584 0.099 0.000 1.159 176 A CA 1.158 53.227 52.037 0.055 0.000 0.656 176 A CB -0.905 18.155 19.000 0.100 0.000 0.800 176 A HN 0.603 nan 8.150 nan 0.000 0.453 177 C N 0.145 119.475 119.300 0.050 0.000 2.514 177 C HA 0.066 4.526 4.460 0.000 0.000 0.271 177 C C 0.365 175.383 174.990 0.045 0.000 1.399 177 C CA -0.879 58.209 59.018 0.116 0.000 1.765 177 C CB -1.062 26.696 27.740 0.030 0.000 1.893 177 C HN 0.469 nan 8.230 nan 0.000 0.531 178 D N 0.520 120.881 120.400 -0.064 0.000 2.424 178 D HA 0.361 5.001 4.640 0.000 0.000 0.244 178 D C 1.250 177.521 176.300 -0.048 0.000 1.134 178 D CA 1.490 55.446 54.000 -0.075 0.000 0.881 178 D CB 0.345 41.051 40.800 -0.156 0.000 1.191 178 D HN 0.430 nan 8.370 nan 0.000 0.445 179 G N 0.699 109.494 108.800 -0.008 0.000 2.166 179 G HA2 -0.083 3.877 3.960 0.000 0.000 0.260 179 G HA3 -0.083 3.877 3.960 0.000 0.000 0.260 179 G C 0.303 175.223 174.900 0.033 0.000 0.986 179 G CA 0.616 45.723 45.100 0.012 0.000 0.683 179 G HN 0.844 nan 8.290 nan 0.000 0.527 180 A N -0.940 121.907 122.820 0.044 0.000 2.479 180 A HA 0.979 5.299 4.320 0.000 0.000 0.296 180 A C 0.073 177.699 177.584 0.071 0.000 1.121 180 A CA 0.466 52.533 52.037 0.051 0.000 0.743 180 A CB 1.601 20.607 19.000 0.010 0.000 1.323 180 A HN 1.856 nan 8.150 nan 0.000 0.415 181 S N 0.165 115.918 115.700 0.088 0.000 2.502 181 S HA 0.718 5.188 4.470 0.000 0.000 0.304 181 S C -0.976 173.604 174.600 -0.034 0.000 1.097 181 S CA -0.539 57.693 58.200 0.055 0.000 1.045 181 S CB 0.798 64.124 63.200 0.209 0.000 1.019 181 S HN 0.702 nan 8.310 nan 0.000 0.481 182 H N 0.647 119.675 119.070 -0.069 0.000 2.492 182 H HA 0.659 5.215 4.556 0.000 0.000 0.345 182 H C -1.476 173.870 175.328 0.030 0.000 1.136 182 H CA -0.210 55.918 56.048 0.134 0.000 1.202 182 H CB 1.159 31.016 29.762 0.159 0.000 1.524 182 H HN 0.730 nan 8.280 nan 0.000 0.506 183 W N 3.400 125.130 121.300 0.716 0.000 3.042 183 W HA 0.374 5.035 4.660 0.000 0.000 0.337 183 W C -1.469 175.545 176.519 0.826 0.000 1.086 183 W CA -1.017 56.731 57.345 0.671 0.000 1.236 183 W CB 0.882 30.637 29.460 0.491 0.000 1.381 183 W HN 0.696 nan 8.180 nan 0.000 0.472 184 W N 2.158 123.890 121.300 0.721 0.000 3.025 184 W HA 0.918 5.578 4.660 0.000 0.000 0.343 184 W C -0.211 176.537 176.519 0.381 0.000 1.246 184 W CA -0.908 56.762 57.345 0.543 0.000 1.178 184 W CB 1.053 30.664 29.460 0.252 0.000 1.463 184 W HN 0.839 nan 8.180 nan 0.000 0.578 185 G N 0.040 109.004 108.800 0.272 0.000 2.344 185 G HA2 0.099 4.059 3.960 0.000 0.000 0.282 185 G HA3 0.099 4.059 3.960 0.000 0.000 0.282 185 G C -0.354 174.527 174.900 -0.031 0.000 1.281 185 G CA -0.716 44.361 45.100 -0.039 0.000 0.877 185 G HN 0.649 nan 8.290 nan 0.000 0.494 186 R N 0.184 120.611 120.500 -0.121 0.000 2.236 186 R HA 0.362 4.703 4.340 0.000 0.000 0.208 186 R C 1.594 177.821 176.300 -0.121 0.000 1.036 186 R CA 1.151 57.202 56.100 -0.081 0.000 1.001 186 R CB -0.231 30.022 30.300 -0.078 0.000 0.896 186 R HN 1.791 nan 8.270 nan 0.000 0.464 187 G N 0.605 109.253 108.800 -0.253 0.000 2.584 187 G HA2 -0.287 3.673 3.960 0.000 0.000 0.229 187 G HA3 -0.287 3.673 3.960 0.000 0.000 0.229 187 G C -0.365 174.419 174.900 -0.193 0.000 1.320 187 G CA -0.265 44.698 45.100 -0.230 0.000 0.891 187 G HN 0.460 nan 8.290 nan 0.000 0.573 188 S N -2.243 113.391 115.700 -0.111 0.000 2.656 188 S HA 0.862 5.332 4.470 0.000 0.000 0.273 188 S C 1.335 175.906 174.600 -0.047 0.000 1.168 188 S CA 0.599 58.745 58.200 -0.089 0.000 0.817 188 S CB 1.160 64.306 63.200 -0.090 0.000 1.146 188 S HN 2.504 nan 8.310 nan 0.000 0.475 189 A N 0.961 123.755 122.820 -0.042 0.000 2.009 189 A HA -0.151 4.169 4.320 0.000 0.000 0.222 189 A C 2.094 179.669 177.584 -0.014 0.000 1.175 189 A CA 1.676 53.698 52.037 -0.026 0.000 0.651 189 A CB -0.777 18.206 19.000 -0.028 0.000 0.815 189 A HN 0.743 nan 8.150 nan 0.000 0.459 190 R N -1.567 118.926 120.500 -0.012 0.000 2.237 190 R HA 0.343 4.683 4.340 0.000 0.000 0.195 190 R C -0.211 176.106 176.300 0.028 0.000 0.956 190 R CA 0.295 56.398 56.100 0.005 0.000 1.029 190 R CB 0.279 30.580 30.300 0.002 0.000 0.972 190 R HN 0.453 nan 8.270 nan 0.000 0.493 191 I N 1.388 121.980 120.570 0.037 0.000 2.418 191 I HA 0.173 4.344 4.170 0.000 0.000 0.287 191 I C -0.192 175.963 176.117 0.062 0.000 1.008 191 I CA -0.549 60.800 61.300 0.083 0.000 1.104 191 I CB 2.143 40.238 38.000 0.158 0.000 1.264 191 I HN -0.124 nan 8.210 nan 0.000 0.438 192 S N 4.017 119.762 115.700 0.075 0.000 2.568 192 S HA 0.307 4.777 4.470 0.000 0.000 0.282 192 S C 0.591 175.245 174.600 0.091 0.000 1.338 192 S CA -0.640 57.599 58.200 0.066 0.000 1.045 192 S CB 0.989 64.230 63.200 0.068 0.000 0.873 192 S HN 0.720 nan 8.310 nan 0.000 0.516 193 A N 2.063 124.921 122.820 0.064 0.000 2.565 193 A HA 0.532 4.852 4.320 0.000 0.000 0.237 193 A C 0.924 178.597 177.584 0.149 0.000 1.053 193 A CA 0.578 52.668 52.037 0.087 0.000 0.755 193 A CB -0.595 18.443 19.000 0.064 0.000 0.980 193 A HN 1.217 nan 8.150 nan 0.000 0.506 194 G N -0.097 108.841 108.800 0.230 0.000 2.321 194 G HA2 0.539 4.499 3.960 0.000 0.000 0.296 194 G HA3 0.539 4.499 3.960 0.000 0.000 0.296 194 G C -1.393 173.737 174.900 0.383 0.000 1.287 194 G CA -0.014 45.238 45.100 0.252 0.000 0.846 194 G HN 1.592 nan 8.290 nan 0.000 0.508 198 Y N 1.677 122.020 120.300 0.072 0.000 2.409 198 Y HA 0.277 4.828 4.550 0.000 0.000 0.339 198 Y C 0.273 176.190 175.900 0.029 0.000 1.033 198 Y CA -0.627 57.514 58.100 0.067 0.000 1.094 198 Y CB 1.916 40.458 38.460 0.136 0.000 1.210 198 Y HN 0.482 nan 8.280 nan 0.000 0.456 199 Q N 2.195 122.097 119.800 0.170 0.000 2.300 199 Q HA 0.436 4.777 4.340 0.000 0.000 0.262 199 Q C 0.447 176.532 176.000 0.143 0.000 1.109 199 Q CA 1.024 56.896 55.803 0.115 0.000 0.905 199 Q CB -0.145 28.644 28.738 0.085 0.000 1.280 199 Q HN 0.902 nan 8.270 nan 0.000 0.426 200 G N 2.248 111.117 108.800 0.115 0.000 2.642 200 G HA2 -0.255 3.705 3.960 0.000 0.000 0.231 200 G HA3 -0.255 3.705 3.960 0.000 0.000 0.231 200 G C -0.845 174.131 174.900 0.126 0.000 1.338 200 G CA -0.453 44.707 45.100 0.100 0.000 0.883 200 G HN 0.646 nan 8.290 nan 0.000 0.570 201 L N 1.651 122.902 121.223 0.047 0.000 2.417 201 L HA 0.375 4.715 4.340 0.000 0.000 0.268 201 L C -1.641 175.223 176.870 -0.009 0.000 1.158 201 L CA -1.630 53.179 54.840 -0.051 0.000 0.819 201 L CB 0.721 42.602 42.059 -0.297 0.000 1.112 201 L HN 0.345 nan 8.230 nan 0.000 0.458 202 P HA 0.030 nan 4.420 nan 0.000 0.262 202 P C -2.386 174.940 177.300 0.043 0.000 1.182 202 P CA -0.727 62.086 63.100 -0.477 0.000 0.761 202 P CB -0.268 31.073 31.700 -0.598 0.000 0.795 203 P HA -0.028 nan 4.420 nan 0.000 0.269 203 P C 0.597 177.912 177.300 0.025 0.000 1.209 203 P CA 0.084 63.210 63.100 0.043 0.000 0.776 203 P CB 0.631 32.347 31.700 0.027 0.000 0.876 204 A N 4.770 127.595 122.820 0.007 0.000 1.892 204 A HA -0.145 4.175 4.320 0.000 0.000 0.218 204 A C -0.512 177.047 177.584 -0.043 0.000 1.188 204 A CA 1.967 53.955 52.037 -0.082 0.000 0.631 204 A CB -2.508 16.417 19.000 -0.125 0.000 0.822 204 A HN 0.472 nan 8.150 nan 0.000 0.447 205 P HA 0.040 nan 4.420 nan 0.000 0.234 205 P C 1.069 178.364 177.300 -0.009 0.000 1.167 205 P CA 1.296 64.389 63.100 -0.012 0.000 0.763 205 P CB 0.014 31.709 31.700 -0.009 0.000 0.835 206 A N -1.930 120.868 122.820 -0.035 0.000 2.147 206 A HA 0.011 4.331 4.320 0.000 0.000 0.211 206 A C 1.755 179.226 177.584 -0.189 0.000 1.160 206 A CA -0.003 51.969 52.037 -0.108 0.000 0.781 206 A CB -1.475 17.420 19.000 -0.175 0.000 0.842 206 A HN 0.056 nan 8.150 nan 0.000 0.475 207 F N 1.607 121.429 119.950 -0.214 0.000 2.063 207 F HA -0.244 4.283 4.527 0.000 0.000 0.298 207 F C 2.367 178.143 175.800 -0.040 0.000 1.105 207 F CA 1.855 59.781 58.000 -0.123 0.000 1.215 207 F CB -0.719 38.167 39.000 -0.190 0.000 0.972 207 F HN 0.270 nan 8.300 nan 0.000 0.483 208 G N -0.398 108.470 108.800 0.114 0.000 2.596 208 G HA2 -0.392 3.568 3.960 0.000 0.000 0.223 208 G HA3 -0.392 3.568 3.960 0.000 0.000 0.223 208 G C 1.731 176.587 174.900 -0.073 0.000 1.120 208 G CA 1.341 46.476 45.100 0.059 0.000 0.752 208 G HN 0.338 nan 8.290 nan 0.000 0.596 209 R N -0.663 119.711 120.500 -0.210 0.000 2.148 209 R HA 0.076 4.416 4.340 0.000 0.000 0.227 209 R C 2.156 178.285 176.300 -0.286 0.000 1.103 209 R CA 0.737 56.690 56.100 -0.246 0.000 0.983 209 R CB -0.474 29.646 30.300 -0.301 0.000 0.874 209 R HN 0.414 nan 8.270 nan 0.000 0.451 210 F N 0.072 119.816 119.950 -0.342 0.000 2.451 210 F HA -0.060 4.468 4.527 0.000 0.000 0.299 210 F C 1.550 177.368 175.800 0.030 0.000 1.101 210 F CA 0.962 58.742 58.000 -0.366 0.000 1.436 210 F CB -0.090 38.442 39.000 -0.780 0.000 1.074 210 F HN -0.029 nan 8.300 nan 0.000 0.553 211 L N -1.709 119.573 121.223 0.099 0.000 2.425 211 L HA 0.099 4.440 4.340 0.000 0.000 0.215 211 L C 2.046 178.946 176.870 0.050 0.000 1.065 211 L CA 1.210 56.092 54.840 0.070 0.000 0.842 211 L CB -0.616 41.448 42.059 0.008 0.000 1.033 211 L HN 0.131 nan 8.230 nan 0.000 0.474 212 T N -4.698 109.881 114.554 0.041 0.000 2.959 212 T HA 0.248 4.598 4.350 0.000 0.000 0.254 212 T C 1.533 176.259 174.700 0.042 0.000 1.003 212 T CA 0.560 62.677 62.100 0.029 0.000 0.950 212 T CB 0.776 69.652 68.868 0.013 0.000 1.090 212 T HN 0.316 nan 8.240 nan 0.000 0.503 213 G N 1.720 110.552 108.800 0.053 0.000 2.180 213 G HA2 -0.273 3.687 3.960 0.000 0.000 0.263 213 G HA3 -0.273 3.687 3.960 0.000 0.000 0.263 213 G C -0.191 174.715 174.900 0.010 0.000 0.989 213 G CA 0.577 45.707 45.100 0.049 0.000 0.692 213 G HN 0.708 nan 8.290 nan 0.000 0.526 214 E N -0.209 119.989 120.200 -0.003 0.000 2.343 214 E HA 0.581 4.931 4.350 0.000 0.000 0.269 214 E C 0.651 177.239 176.600 -0.020 0.000 1.047 214 E CA 0.269 56.665 56.400 -0.006 0.000 0.874 214 E CB 1.373 31.073 29.700 -0.000 0.000 1.033 214 E HN 0.753 nan 8.360 nan 0.000 0.409 215 G N 1.270 110.060 108.800 -0.017 0.000 2.368 215 G HA2 0.096 4.056 3.960 0.000 0.000 0.293 215 G HA3 0.096 4.056 3.960 0.000 0.000 0.293 215 G C -1.462 173.426 174.900 -0.019 0.000 1.467 215 G CA -0.839 44.247 45.100 -0.023 0.000 0.804 215 G HN 0.323 nan 8.290 nan 0.000 0.535 216 E N 0.729 120.917 120.200 -0.021 0.000 2.070 216 E HA 0.344 4.694 4.350 0.000 0.000 0.282 216 E C -0.090 176.494 176.600 -0.028 0.000 1.104 216 E CA -0.234 56.153 56.400 -0.020 0.000 0.876 216 E CB 1.727 31.416 29.700 -0.018 0.000 1.055 216 E HN 0.244 nan 8.360 nan 0.000 0.401 217 V N 5.277 125.176 119.914 -0.026 0.000 2.407 217 V HA 0.298 4.418 4.120 0.000 0.000 0.278 217 V C 0.526 176.598 176.094 -0.037 0.000 1.037 217 V CA -0.499 61.782 62.300 -0.032 0.000 0.900 217 V CB 0.837 32.647 31.823 -0.023 0.000 0.983 217 V HN 0.510 nan 8.190 nan 0.000 0.459 218 I N 7.131 127.671 120.570 -0.050 0.000 2.330 218 I HA 0.378 4.548 4.170 0.000 0.000 0.289 218 I C -2.078 173.991 176.117 -0.080 0.000 1.001 218 I CA -1.740 59.524 61.300 -0.061 0.000 1.193 218 I CB 1.914 39.874 38.000 -0.068 0.000 1.345 218 I HN 0.488 nan 8.210 nan 0.000 0.461 219 P HA 0.266 nan 4.420 nan 0.000 0.276 219 P C 0.241 177.440 177.300 -0.168 0.000 1.230 219 P CA -0.336 62.710 63.100 -0.090 0.000 0.776 219 P CB 1.371 33.038 31.700 -0.055 0.000 0.888 220 L N 0.762 121.824 121.223 -0.268 0.000 2.356 220 L HA 0.273 4.613 4.340 0.000 0.000 0.193 220 L C 0.124 176.567 176.870 -0.712 0.000 1.087 220 L CA 0.717 55.194 54.840 -0.605 0.000 0.817 220 L CB -0.114 41.420 42.059 -0.876 0.000 1.035 220 L HN 0.236 nan 8.230 nan 0.000 0.482 221 F N 1.146 121.099 119.950 0.004 0.000 2.529 221 F HA 0.509 5.036 4.527 0.000 0.000 0.320 221 F C -1.866 173.938 175.800 0.006 0.000 1.118 221 F CA -2.543 55.460 58.000 0.005 0.000 0.915 221 F CB 0.124 39.128 39.000 0.006 0.000 1.161 221 F HN -0.062 nan 8.300 nan 0.000 0.445 222 P HA 0.452 nan 4.420 nan 0.000 0.278 222 P C -0.033 177.318 177.300 0.086 0.000 1.258 222 P CA -0.404 62.753 63.100 0.095 0.000 0.811 222 P CB 0.967 32.709 31.700 0.071 0.000 1.063 223 G N -0.033 108.802 108.800 0.059 0.000 2.616 223 G HA2 0.532 4.493 3.960 0.000 0.000 0.268 223 G HA3 0.532 4.493 3.960 0.000 0.000 0.268 223 G C -0.379 174.544 174.900 0.038 0.000 1.213 223 G CA -0.812 44.316 45.100 0.047 0.000 0.926 223 G HN 0.478 nan 8.290 nan 0.000 0.523 224 I N 0.682 121.269 120.570 0.029 0.000 2.441 224 I HA 0.300 4.471 4.170 0.000 0.000 0.295 224 I C -1.519 174.610 176.117 0.019 0.000 0.994 224 I CA -1.548 59.765 61.300 0.022 0.000 1.144 224 I CB 1.148 39.158 38.000 0.017 0.000 1.314 224 I HN 0.334 nan 8.210 nan 0.000 0.445 225 P HA 0.000 nan 4.420 nan 0.000 0.216 225 P CA 0.000 63.108 63.100 0.014 0.000 0.800 225 P CB 0.000 31.707 31.700 0.012 0.000 0.726