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 3c92_1_1 DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.738 174.700 0.064 0.000 1.109 1 T CA 0.000 62.132 62.100 0.054 0.000 1.349 1 T CB 0.000 68.897 68.868 0.048 0.000 0.612 2 T N 2.500 117.088 114.554 0.057 0.000 3.071 2 T HA 0.722 5.071 4.350 -0.002 0.000 0.311 2 T C -0.554 174.170 174.700 0.042 0.000 1.042 2 T CA 0.247 62.385 62.100 0.063 0.000 1.028 2 T CB 1.397 70.317 68.868 0.086 0.000 1.068 2 T HN 1.181 nan 8.240 nan 0.000 0.451 3 T N 0.832 115.411 114.554 0.042 0.000 2.924 3 T HA 0.849 5.198 4.350 -0.002 0.000 0.291 3 T C -0.900 173.810 174.700 0.017 0.000 1.045 3 T CA -0.789 61.327 62.100 0.027 0.000 1.015 3 T CB 1.727 70.617 68.868 0.037 0.000 1.103 3 T HN 1.105 nan 8.240 nan 0.000 0.496 4 V N 0.492 120.406 119.914 0.001 0.000 2.882 4 V HA 0.787 4.906 4.120 -0.002 0.000 0.295 4 V C -0.439 175.643 176.094 -0.021 0.000 1.273 4 V CA 0.129 62.415 62.300 -0.024 0.000 0.949 4 V CB 1.655 33.447 31.823 -0.052 0.000 1.071 4 V HN 1.511 nan 8.190 nan 0.000 0.432 5 G N 5.305 114.094 108.800 -0.019 0.000 2.452 5 G HA2 0.793 4.752 3.960 -0.002 0.000 0.324 5 G HA3 0.793 4.752 3.960 -0.002 0.000 0.324 5 G C -1.474 173.409 174.900 -0.028 0.000 1.214 5 G CA -0.613 44.482 45.100 -0.009 0.000 0.947 5 G HN 1.112 nan 8.290 nan 0.000 0.478 6 I N 0.872 121.419 120.570 -0.038 0.000 2.607 6 I HA 0.476 4.645 4.170 -0.002 0.000 0.290 6 I C -0.662 175.435 176.117 -0.034 0.000 1.129 6 I CA -0.478 60.775 61.300 -0.078 0.000 1.042 6 I CB 2.356 40.270 38.000 -0.143 0.000 1.242 6 I HN 0.426 nan 8.210 nan 0.000 0.421 7 T N 7.954 122.494 114.554 -0.023 0.000 2.837 7 T HA 0.712 5.061 4.350 -0.002 0.000 0.285 7 T C -0.954 173.807 174.700 0.102 0.000 0.984 7 T CA -0.316 61.799 62.100 0.025 0.000 1.049 7 T CB 0.964 69.843 68.868 0.017 0.000 0.947 7 T HN 0.428 nan 8.240 nan 0.000 0.472 8 L N 1.750 123.017 121.223 0.073 0.000 2.549 8 L HA 0.742 5.080 4.340 -0.002 0.000 0.259 8 L C 0.397 177.283 176.870 0.027 0.000 0.934 8 L CA -1.334 53.557 54.840 0.086 0.000 0.865 8 L CB 1.137 43.258 42.059 0.104 0.000 1.352 8 L HN 0.416 nan 8.230 nan 0.000 0.410 9 K N 1.056 121.465 120.400 0.015 0.000 3.999 9 K HA -0.308 4.011 4.320 -0.002 0.000 0.269 9 K C 0.407 176.994 176.600 -0.020 0.000 0.686 9 K CA 2.705 58.987 56.287 -0.008 0.000 1.053 9 K CB -1.015 31.477 32.500 -0.013 0.000 0.744 9 K HN 1.026 nan 8.250 nan 0.000 0.793 10 D N 0.253 120.640 120.400 -0.021 0.000 2.891 10 D HA 0.540 5.179 4.640 -0.002 0.000 0.332 10 D C -1.033 175.250 176.300 -0.028 0.000 1.369 10 D CA 0.739 54.720 54.000 -0.031 0.000 0.827 10 D CB 0.575 41.356 40.800 -0.030 0.000 1.141 10 D HN 0.509 nan 8.370 nan 0.000 0.464 11 A N -0.520 122.287 122.820 -0.021 0.000 2.586 11 A HA 0.624 4.942 4.320 -0.002 0.000 0.291 11 A C -1.770 175.811 177.584 -0.005 0.000 1.062 11 A CA -0.679 51.350 52.037 -0.013 0.000 0.666 11 A CB 1.709 20.703 19.000 -0.011 0.000 1.281 11 A HN 0.022 nan 8.150 nan 0.000 0.421 12 V N 1.230 121.144 119.914 -0.000 0.000 2.709 12 V HA 0.805 4.923 4.120 -0.002 0.000 0.308 12 V C -1.468 174.617 176.094 -0.014 0.000 1.062 12 V CA -0.648 61.655 62.300 0.006 0.000 0.901 12 V CB 1.385 33.228 31.823 0.034 0.000 1.003 12 V HN 0.759 nan 8.190 nan 0.000 0.425 13 I N 7.109 127.668 120.570 -0.020 0.000 2.465 13 I HA 0.561 4.730 4.170 -0.002 0.000 0.291 13 I C -0.274 175.822 176.117 -0.035 0.000 1.014 13 I CA -0.478 60.797 61.300 -0.042 0.000 1.093 13 I CB 2.027 40.004 38.000 -0.039 0.000 1.267 13 I HN 0.450 nan 8.210 nan 0.000 0.431 14 M N 5.192 124.764 119.600 -0.046 0.000 2.395 14 M HA 0.829 5.308 4.480 -0.002 0.000 0.307 14 M C -0.806 175.472 176.300 -0.037 0.000 1.091 14 M CA -0.500 54.787 55.300 -0.022 0.000 0.919 14 M CB 2.564 35.174 32.600 0.016 0.000 1.662 14 M HN 0.735 nan 8.290 nan 0.000 0.440 15 A N 1.413 124.217 122.820 -0.027 0.000 2.594 15 A HA 0.955 5.274 4.320 -0.002 0.000 0.295 15 A C -0.750 176.821 177.584 -0.022 0.000 1.071 15 A CA -0.588 51.430 52.037 -0.032 0.000 0.685 15 A CB 1.907 20.885 19.000 -0.037 0.000 1.285 15 A HN 0.821 nan 8.150 nan 0.000 0.405 16 T N -1.451 113.086 114.554 -0.028 0.000 2.816 16 T HA 0.752 5.101 4.350 -0.002 0.000 0.299 16 T C -0.498 174.189 174.700 -0.022 0.000 1.230 16 T CA -0.363 61.725 62.100 -0.019 0.000 1.007 16 T CB 1.520 70.371 68.868 -0.030 0.000 1.289 16 T HN 1.036 nan 8.240 nan 0.000 0.508 17 E N 0.533 120.727 120.200 -0.009 0.000 2.601 17 E HA 0.645 4.994 4.350 -0.002 0.000 0.250 17 E C 0.178 176.770 176.600 -0.013 0.000 1.099 17 E CA -1.132 55.262 56.400 -0.009 0.000 0.968 17 E CB 0.568 30.271 29.700 0.004 0.000 1.290 17 E HN 0.887 nan 8.360 nan 0.000 0.505 18 R N -0.350 120.145 120.500 -0.008 0.000 2.579 18 R HA 0.295 4.634 4.340 -0.002 0.000 0.386 18 R C -0.589 175.715 176.300 0.008 0.000 1.065 18 R CA -0.572 55.522 56.100 -0.009 0.000 1.143 18 R CB 0.117 30.400 30.300 -0.028 0.000 1.357 18 R HN 0.455 nan 8.270 nan 0.000 0.644 19 R N 1.532 122.041 120.500 0.015 0.000 2.254 19 R HA 0.354 4.693 4.340 -0.002 0.000 0.318 19 R C -0.776 175.540 176.300 0.027 0.000 1.031 19 R CA -0.455 55.658 56.100 0.021 0.000 0.905 19 R CB 1.830 32.141 30.300 0.017 0.000 1.050 19 R HN 0.145 nan 8.270 nan 0.000 0.456 20 V N 3.724 123.660 119.914 0.037 0.000 2.384 20 V HA 0.517 4.636 4.120 -0.002 0.000 0.287 20 V C -0.899 175.190 176.094 -0.009 0.000 1.020 20 V CA -0.088 62.236 62.300 0.040 0.000 0.850 20 V CB 1.605 33.479 31.823 0.084 0.000 0.987 20 V HN 0.959 nan 8.190 nan 0.000 0.436 21 T N 6.236 120.778 114.554 -0.021 0.000 2.930 21 T HA 0.561 4.909 4.350 -0.002 0.000 0.290 21 T C -0.578 174.089 174.700 -0.056 0.000 1.052 21 T CA -0.777 61.285 62.100 -0.064 0.000 1.017 21 T CB 1.666 70.527 68.868 -0.012 0.000 1.137 21 T HN 0.936 nan 8.240 nan 0.000 0.511 22 M N 3.720 123.275 119.600 -0.074 0.000 2.182 22 M HA 0.321 4.800 4.480 -0.002 0.000 0.285 22 M C -0.014 176.327 176.300 0.069 0.000 0.956 22 M CA 0.013 55.306 55.300 -0.011 0.000 0.878 22 M CB -0.768 31.806 32.600 -0.043 0.000 1.373 22 M HN 1.063 nan 8.290 nan 0.000 0.393 23 E N 0.680 120.914 120.200 0.056 0.000 3.010 23 E HA -0.312 4.037 4.350 -0.002 0.000 0.383 23 E C 0.067 176.713 176.600 0.077 0.000 1.454 23 E CA 1.870 58.310 56.400 0.066 0.000 1.171 23 E CB -1.122 28.623 29.700 0.075 0.000 1.619 23 E HN 0.904 nan 8.360 nan 0.000 0.517 24 N N 1.424 120.185 118.700 0.101 0.000 2.322 24 N HA -0.025 4.713 4.740 -0.002 0.000 0.181 24 N C 0.412 176.026 175.510 0.173 0.000 1.088 24 N CA 0.188 53.299 53.050 0.101 0.000 0.885 24 N CB 0.194 38.724 38.487 0.073 0.000 1.013 24 N HN 0.183 nan 8.380 nan 0.000 0.472 25 F N 3.949 123.894 119.950 -0.009 0.000 2.509 25 F HA 0.295 4.820 4.527 -0.003 0.000 0.350 25 F C 0.428 176.208 175.800 -0.032 0.000 1.220 25 F CA -2.270 55.717 58.000 -0.022 0.000 1.151 25 F CB -0.164 38.820 39.000 -0.027 0.000 1.379 25 F HN -0.092 nan 8.300 nan 0.000 0.610 26 I N 8.644 129.307 120.570 0.155 0.000 2.460 26 I HA -0.046 4.122 4.170 -0.002 0.000 0.297 26 I C 0.785 176.712 176.117 -0.317 0.000 1.139 26 I CA 0.365 61.624 61.300 -0.069 0.000 1.340 26 I CB 0.528 38.540 38.000 0.020 0.000 1.444 26 I HN 0.858 nan 8.210 nan 0.000 0.557 27 M N 7.101 126.292 119.600 -0.681 0.000 2.435 27 M HA 0.062 4.541 4.480 -0.002 0.000 0.265 27 M C -0.431 175.392 176.300 -0.795 0.000 1.104 27 M CA 0.917 55.633 55.300 -0.972 0.000 1.140 27 M CB 0.218 32.046 32.600 -1.286 0.000 1.372 27 M HN 0.500 nan 8.290 nan 0.000 0.456 28 H N 0.721 119.693 119.070 -0.163 0.000 2.823 28 H HA 0.279 4.833 4.556 -0.002 0.000 0.332 28 H C -0.249 175.048 175.328 -0.052 0.000 0.980 28 H CA -0.369 55.628 56.048 -0.085 0.000 1.286 28 H CB 1.271 30.991 29.762 -0.071 0.000 1.541 28 H HN 0.162 nan 8.280 nan 0.000 0.521 29 K N 1.606 122.049 120.400 0.073 0.000 2.228 29 K HA 0.003 4.322 4.320 -0.002 0.000 0.202 29 K C -0.174 176.448 176.600 0.037 0.000 1.051 29 K CA 0.796 57.107 56.287 0.040 0.000 0.960 29 K CB 0.259 32.776 32.500 0.029 0.000 0.743 29 K HN 0.378 nan 8.250 nan 0.000 0.458 30 N N 0.630 119.357 118.700 0.046 0.000 2.664 30 N HA 0.197 4.936 4.740 -0.002 0.000 0.257 30 N C -0.714 174.798 175.510 0.002 0.000 1.108 30 N CA -0.430 52.630 53.050 0.016 0.000 0.822 30 N CB 1.957 40.449 38.487 0.008 0.000 1.199 30 N HN 0.104 nan 8.380 nan 0.000 0.529 31 G N 0.530 109.329 108.800 -0.001 0.000 2.671 31 G HA2 0.516 4.475 3.960 -0.002 0.000 0.275 31 G HA3 0.516 4.475 3.960 -0.002 0.000 0.275 31 G C -0.925 173.950 174.900 -0.042 0.000 1.368 31 G CA -0.374 44.716 45.100 -0.016 0.000 1.044 31 G HN 0.268 nan 8.290 nan 0.000 0.543 32 K N -0.627 119.739 120.400 -0.057 0.000 2.482 32 K HA 0.437 4.755 4.320 -0.002 0.000 0.251 32 K C -0.437 175.981 176.600 -0.302 0.000 0.936 32 K CA -0.582 55.584 56.287 -0.202 0.000 0.791 32 K CB 1.632 33.989 32.500 -0.238 0.000 1.213 32 K HN 0.378 nan 8.250 nan 0.000 0.428 33 K N 2.472 122.648 120.400 -0.373 0.000 2.438 33 K HA 0.163 4.482 4.320 -0.002 0.000 0.206 33 K C -0.471 175.891 176.600 -0.397 0.000 1.081 33 K CA -0.338 55.797 56.287 -0.255 0.000 1.053 33 K CB 0.649 33.111 32.500 -0.063 0.000 0.908 33 K HN 0.240 nan 8.250 nan 0.000 0.556 34 L N 1.282 122.127 121.223 -0.629 0.000 2.305 34 L HA 0.519 4.858 4.340 -0.002 0.000 0.284 34 L C -1.489 175.046 176.870 -0.558 0.000 1.013 34 L CA -0.487 54.133 54.840 -0.368 0.000 0.819 34 L CB 0.438 42.406 42.059 -0.152 0.000 1.227 34 L HN -0.119 nan 8.230 nan 0.000 0.417 35 F N 2.531 122.526 119.950 0.076 0.000 2.565 35 F HA 0.494 5.019 4.527 -0.002 0.000 0.313 35 F C 0.053 175.810 175.800 -0.072 0.000 1.091 35 F CA -0.653 57.353 58.000 0.010 0.000 0.915 35 F CB 1.780 40.764 39.000 -0.028 0.000 1.208 35 F HN 0.461 nan 8.300 nan 0.000 0.453 36 Q N 2.353 122.074 119.800 -0.131 0.000 2.299 36 Q HA 0.468 4.807 4.340 -0.002 0.000 0.246 36 Q C -0.231 175.635 176.000 -0.223 0.000 0.935 36 Q CA 0.022 55.454 55.803 -0.619 0.000 0.887 36 Q CB 1.202 29.290 28.738 -1.084 0.000 1.223 36 Q HN 0.934 nan 8.270 nan 0.000 0.439 37 I N 1.172 121.631 120.570 -0.184 0.000 4.557 37 I HA 0.293 4.462 4.170 -0.002 0.000 0.333 37 I C -1.228 174.830 176.117 -0.098 0.000 1.332 37 I CA 0.192 61.433 61.300 -0.100 0.000 1.240 37 I CB 0.866 38.839 38.000 -0.046 0.000 1.312 37 I HN 0.766 nan 8.210 nan 0.000 0.457 38 D N -1.281 119.047 120.400 -0.120 0.000 2.783 38 D HA 0.035 4.674 4.640 -0.002 0.000 0.253 38 D C 0.934 177.165 176.300 -0.114 0.000 1.206 38 D CA 0.523 54.468 54.000 -0.091 0.000 0.740 38 D CB 1.043 41.816 40.800 -0.044 0.000 1.313 38 D HN 0.065 nan 8.370 nan 0.000 0.427 39 T N -0.290 114.167 114.554 -0.160 0.000 2.701 39 T HA -0.285 4.063 4.350 -0.002 0.000 0.265 39 T C 1.171 175.652 174.700 -0.366 0.000 1.032 39 T CA 1.633 63.537 62.100 -0.327 0.000 1.158 39 T CB -0.470 68.104 68.868 -0.490 0.000 0.854 39 T HN 0.454 nan 8.240 nan 0.000 0.463 40 Y N 1.493 121.837 120.300 0.074 0.000 2.672 40 Y HA 0.603 5.151 4.550 -0.002 0.000 0.272 40 Y C 0.578 176.557 175.900 0.131 0.000 1.055 40 Y CA -0.950 57.217 58.100 0.113 0.000 1.151 40 Y CB 0.578 39.088 38.460 0.084 0.000 1.190 40 Y HN 0.393 nan 8.280 nan 0.000 0.574 41 T N -1.239 113.457 114.554 0.236 0.000 3.012 41 T HA 0.776 5.124 4.350 -0.002 0.000 0.330 41 T C -0.527 174.288 174.700 0.193 0.000 1.321 41 T CA -0.306 61.920 62.100 0.210 0.000 1.067 41 T CB 1.405 70.350 68.868 0.128 0.000 1.235 41 T HN 0.353 nan 8.240 nan 0.000 0.479 42 G N 2.421 111.379 108.800 0.263 0.000 2.605 42 G HA2 0.739 4.698 3.960 -0.002 0.000 0.296 42 G HA3 0.739 4.698 3.960 -0.002 0.000 0.296 42 G C -1.533 173.487 174.900 0.199 0.000 1.304 42 G CA -0.840 44.432 45.100 0.287 0.000 0.941 42 G HN 0.917 nan 8.290 nan 0.000 0.475 43 M N 1.114 120.833 119.600 0.199 0.000 2.433 43 M HA 0.571 5.050 4.480 -0.002 0.000 0.290 43 M C -0.772 175.653 176.300 0.208 0.000 1.173 43 M CA -0.659 54.742 55.300 0.168 0.000 0.905 43 M CB 2.559 35.231 32.600 0.121 0.000 1.692 43 M HN 0.713 nan 8.290 nan 0.000 0.462 44 T N 2.058 116.706 114.554 0.157 0.000 2.797 44 T HA 0.635 4.984 4.350 -0.002 0.000 0.279 44 T C -0.559 174.230 174.700 0.148 0.000 0.991 44 T CA -0.658 61.526 62.100 0.140 0.000 0.979 44 T CB 1.076 69.993 68.868 0.081 0.000 0.943 44 T HN 0.635 nan 8.240 nan 0.000 0.444 45 I N 2.605 123.289 120.570 0.192 0.000 2.488 45 I HA 0.679 4.848 4.170 -0.002 0.000 0.299 45 I C 0.011 176.194 176.117 0.111 0.000 0.984 45 I CA -0.452 60.949 61.300 0.169 0.000 1.250 45 I CB 1.398 39.569 38.000 0.285 0.000 1.389 45 I HN 1.060 nan 8.210 nan 0.000 0.488 46 A N 4.370 127.241 122.820 0.084 0.000 2.512 46 A HA 0.752 5.071 4.320 -0.002 0.000 0.294 46 A C -0.405 177.214 177.584 0.058 0.000 1.054 46 A CA 0.252 52.329 52.037 0.068 0.000 0.756 46 A CB 0.982 20.020 19.000 0.063 0.000 1.293 46 A HN 1.154 nan 8.150 nan 0.000 0.395 47 G N -0.088 108.745 108.800 0.054 0.000 2.270 47 G HA2 0.467 4.425 3.960 -0.002 0.000 0.268 47 G HA3 0.467 4.425 3.960 -0.002 0.000 0.268 47 G C -0.976 173.952 174.900 0.046 0.000 1.312 47 G CA -0.283 44.846 45.100 0.048 0.000 1.050 47 G HN 2.156 nan 8.290 nan 0.000 0.474 48 L N 1.972 123.221 121.223 0.043 0.000 2.597 48 L HA 0.409 4.748 4.340 -0.002 0.000 0.271 48 L C 2.189 179.080 176.870 0.035 0.000 1.157 48 L CA 0.859 55.720 54.840 0.036 0.000 0.928 48 L CB 0.383 42.459 42.059 0.029 0.000 1.216 48 L HN 1.588 nan 8.230 nan 0.000 0.481 49 V N 4.047 123.982 119.914 0.034 0.000 2.236 49 V HA -0.293 3.826 4.120 -0.002 0.000 0.255 49 V C 2.162 178.263 176.094 0.012 0.000 1.068 49 V CA 2.125 64.443 62.300 0.030 0.000 1.044 49 V CB -2.299 29.541 31.823 0.027 0.000 0.653 49 V HN 0.878 nan 8.190 nan 0.000 0.448 50 G N 0.503 109.308 108.800 0.007 0.000 2.672 50 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.218 50 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.218 50 G C 1.218 176.116 174.900 -0.003 0.000 1.238 50 G CA 1.451 46.548 45.100 -0.005 0.000 0.791 50 G HN 0.585 nan 8.290 nan 0.000 0.606 51 D N 0.937 121.354 120.400 0.028 0.000 2.116 51 D HA -0.100 4.539 4.640 -0.002 0.000 0.193 51 D C 2.864 179.193 176.300 0.049 0.000 0.998 51 D CA 1.471 55.534 54.000 0.105 0.000 0.836 51 D CB -0.738 40.160 40.800 0.163 0.000 0.951 51 D HN 0.320 nan 8.370 nan 0.000 0.449 52 A N 0.974 123.804 122.820 0.016 0.000 1.859 52 A HA -0.311 4.008 4.320 -0.002 0.000 0.217 52 A C 2.181 179.696 177.584 -0.114 0.000 1.198 52 A CA 2.214 54.235 52.037 -0.027 0.000 0.629 52 A CB -0.924 18.090 19.000 0.023 0.000 0.830 52 A HN 0.272 nan 8.150 nan 0.000 0.446 53 Q N -1.006 118.728 119.800 -0.110 0.000 2.014 53 Q HA -0.168 4.171 4.340 -0.002 0.000 0.207 53 Q C 2.196 178.049 176.000 -0.245 0.000 0.993 53 Q CA 1.890 57.580 55.803 -0.188 0.000 0.850 53 Q CB -0.622 28.045 28.738 -0.118 0.000 0.916 53 Q HN 0.572 nan 8.270 nan 0.000 0.417 54 V N 0.541 120.318 119.914 -0.228 0.000 2.453 54 V HA -0.238 3.881 4.120 -0.002 0.000 0.252 54 V C 1.967 177.691 176.094 -0.617 0.000 1.068 54 V CA 1.497 63.563 62.300 -0.390 0.000 1.070 54 V CB -0.289 31.325 31.823 -0.348 0.000 0.664 54 V HN 0.312 nan 8.190 nan 0.000 0.461 55 L N -0.308 120.648 121.223 -0.444 0.000 2.093 55 L HA -0.037 4.301 4.340 -0.002 0.000 0.208 55 L C 2.575 179.265 176.870 -0.300 0.000 1.085 55 L CA 2.235 56.813 54.840 -0.436 0.000 0.755 55 L CB -0.725 41.116 42.059 -0.363 0.000 0.904 55 L HN 0.287 nan 8.230 nan 0.000 0.435 56 V N -0.515 119.217 119.914 -0.304 0.000 2.343 56 V HA -0.286 3.833 4.120 -0.002 0.000 0.247 56 V C 2.727 178.684 176.094 -0.228 0.000 1.051 56 V CA 1.626 63.740 62.300 -0.310 0.000 1.036 56 V CB -0.259 31.214 31.823 -0.583 0.000 0.654 56 V HN 0.486 nan 8.190 nan 0.000 0.451 57 R N -1.319 119.053 120.500 -0.214 0.000 2.080 57 R HA -0.173 4.165 4.340 -0.002 0.000 0.236 57 R C 2.282 178.633 176.300 0.084 0.000 1.137 57 R CA 2.161 58.215 56.100 -0.077 0.000 0.943 57 R CB -0.680 29.593 30.300 -0.045 0.000 0.846 57 R HN 0.516 nan 8.270 nan 0.000 0.431 58 Y N 0.565 120.801 120.300 -0.108 0.000 2.070 58 Y HA -0.233 4.316 4.550 -0.002 0.000 0.280 58 Y C 2.411 178.251 175.900 -0.099 0.000 1.148 58 Y CA 0.997 59.042 58.100 -0.093 0.000 1.125 58 Y CB -0.932 37.466 38.460 -0.103 0.000 0.975 58 Y HN -0.022 nan 8.280 nan 0.000 0.492 59 M N 0.337 119.971 119.600 0.058 0.000 2.089 59 M HA -0.252 4.227 4.480 -0.002 0.000 0.257 59 M C 2.144 178.421 176.300 -0.038 0.000 1.071 59 M CA 1.659 56.944 55.300 -0.026 0.000 1.096 59 M CB -0.768 31.789 32.600 -0.071 0.000 1.330 59 M HN 0.147 nan 8.290 nan 0.000 0.403 60 K N -1.105 119.269 120.400 -0.044 0.000 1.978 60 K HA -0.175 4.143 4.320 -0.002 0.000 0.214 60 K C 1.875 178.457 176.600 -0.029 0.000 1.049 60 K CA 1.865 58.122 56.287 -0.051 0.000 0.939 60 K CB -0.421 32.039 32.500 -0.067 0.000 0.721 60 K HN 0.366 nan 8.250 nan 0.000 0.441 61 A N 1.048 123.863 122.820 -0.009 0.000 1.892 61 A HA -0.265 4.053 4.320 -0.002 0.000 0.218 61 A C 2.031 179.609 177.584 -0.009 0.000 1.188 61 A CA 2.226 54.258 52.037 -0.008 0.000 0.631 61 A CB -0.744 18.254 19.000 -0.003 0.000 0.822 61 A HN 0.502 nan 8.150 nan 0.000 0.447 62 E N -0.464 119.729 120.200 -0.012 0.000 2.085 62 E HA -0.179 4.170 4.350 -0.002 0.000 0.194 62 E C 1.714 178.320 176.600 0.010 0.000 0.994 62 E CA 1.274 57.669 56.400 -0.009 0.000 0.801 62 E CB -0.331 29.354 29.700 -0.025 0.000 0.743 62 E HN 0.384 nan 8.360 nan 0.000 0.453 63 L N 0.892 122.100 121.223 -0.025 0.000 2.027 63 L HA -0.084 4.255 4.340 -0.002 0.000 0.206 63 L C 2.416 179.303 176.870 0.028 0.000 1.074 63 L CA 2.025 56.840 54.840 -0.042 0.000 0.745 63 L CB -0.933 41.080 42.059 -0.077 0.000 0.898 63 L HN 0.275 nan 8.230 nan 0.000 0.433 64 E N -0.573 119.635 120.200 0.014 0.000 2.058 64 E HA -0.273 4.076 4.350 -0.002 0.000 0.194 64 E C 2.264 178.895 176.600 0.050 0.000 0.997 64 E CA 1.258 57.672 56.400 0.023 0.000 0.801 64 E CB -0.160 29.539 29.700 -0.001 0.000 0.746 64 E HN 0.265 nan 8.360 nan 0.000 0.450 65 L N 0.402 121.654 121.223 0.047 0.000 2.012 65 L HA -0.230 4.109 4.340 -0.002 0.000 0.210 65 L C 2.278 179.199 176.870 0.085 0.000 1.073 65 L CA 2.055 56.922 54.840 0.045 0.000 0.748 65 L CB -0.900 41.176 42.059 0.028 0.000 0.891 65 L HN 0.297 nan 8.230 nan 0.000 0.431 66 Y N 0.483 120.767 120.300 -0.026 0.000 2.081 66 Y HA -0.344 4.205 4.550 -0.002 0.000 0.280 66 Y C 2.926 178.817 175.900 -0.014 0.000 1.163 66 Y CA 2.462 60.549 58.100 -0.021 0.000 1.135 66 Y CB -0.445 38.001 38.460 -0.023 0.000 0.970 66 Y HN 0.237 nan 8.280 nan 0.000 0.498 67 R N -0.333 120.352 120.500 0.308 0.000 2.096 67 R HA -0.224 4.114 4.340 -0.002 0.000 0.240 67 R C 1.992 178.331 176.300 0.065 0.000 1.139 67 R CA 2.186 58.401 56.100 0.191 0.000 0.952 67 R CB -0.517 29.855 30.300 0.121 0.000 0.854 67 R HN 0.399 nan 8.270 nan 0.000 0.436 68 L N 0.985 122.230 121.223 0.037 0.000 2.046 68 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 68 L C 2.427 179.280 176.870 -0.027 0.000 1.077 68 L CA 1.784 56.626 54.840 0.004 0.000 0.747 68 L CB -0.762 41.298 42.059 0.002 0.000 0.896 68 L HN 0.273 nan 8.230 nan 0.000 0.432 69 Q N -1.308 118.458 119.800 -0.056 0.000 2.245 69 Q HA -0.055 4.284 4.340 -0.002 0.000 0.201 69 Q C 1.937 177.849 176.000 -0.146 0.000 0.955 69 Q CA 0.789 56.534 55.803 -0.096 0.000 0.870 69 Q CB 0.055 28.725 28.738 -0.113 0.000 0.945 69 Q HN 0.359 nan 8.270 nan 0.000 0.461 70 R N -0.383 119.996 120.500 -0.203 0.000 2.397 70 R HA 0.149 4.488 4.340 -0.002 0.000 0.241 70 R C 0.152 176.398 176.300 -0.090 0.000 0.914 70 R CA -0.127 55.837 56.100 -0.227 0.000 1.071 70 R CB 0.515 30.507 30.300 -0.513 0.000 1.116 70 R HN -0.056 nan 8.270 nan 0.000 0.524 71 R N -0.620 119.857 120.500 -0.040 0.000 4.000 71 R HA -0.158 4.180 4.340 -0.002 0.000 0.348 71 R C -1.045 175.276 176.300 0.036 0.000 1.204 71 R CA 1.137 57.238 56.100 0.001 0.000 0.987 71 R CB -1.718 28.578 30.300 -0.008 0.000 1.446 71 R HN 0.139 nan 8.270 nan 0.000 0.555 72 V N -0.474 119.481 119.914 0.069 0.000 3.147 72 V HA 0.499 4.617 4.120 -0.002 0.000 0.306 72 V C -0.871 175.342 176.094 0.199 0.000 1.209 72 V CA -0.907 61.463 62.300 0.116 0.000 1.023 72 V CB 2.314 34.198 31.823 0.102 0.000 1.059 72 V HN 0.339 nan 8.190 nan 0.000 0.435 73 N N 3.471 122.277 118.700 0.177 0.000 2.530 73 N HA 0.388 5.127 4.740 -0.002 0.000 0.273 73 N C -0.141 175.445 175.510 0.126 0.000 1.173 73 N CA -0.120 53.026 53.050 0.160 0.000 0.967 73 N CB 0.878 39.459 38.487 0.157 0.000 1.109 73 N HN 0.788 nan 8.380 nan 0.000 0.453 74 M N 2.835 122.392 119.600 -0.072 0.000 2.217 74 M HA 0.195 4.673 4.480 -0.002 0.000 0.352 74 M C -2.252 173.953 176.300 -0.158 0.000 1.376 74 M CA -1.195 53.884 55.300 -0.369 0.000 1.107 74 M CB 0.498 32.592 32.600 -0.843 0.000 1.723 74 M HN 0.317 nan 8.290 nan 0.000 0.461 75 P HA -0.021 nan 4.420 nan 0.000 0.267 75 P C 0.712 177.946 177.300 -0.111 0.000 1.200 75 P CA -0.407 62.667 63.100 -0.044 0.000 0.772 75 P CB 0.434 32.117 31.700 -0.028 0.000 0.855 76 I N 1.821 122.356 120.570 -0.058 0.000 2.163 76 I HA -0.227 3.941 4.170 -0.002 0.000 0.243 76 I C 1.988 177.849 176.117 -0.427 0.000 1.085 76 I CA 1.875 63.100 61.300 -0.124 0.000 1.347 76 I CB -1.259 36.818 38.000 0.127 0.000 1.044 76 I HN 0.587 nan 8.210 nan 0.000 0.408 77 E N 0.669 120.605 120.200 -0.440 0.000 2.204 77 E HA -0.169 4.180 4.350 -0.002 0.000 0.195 77 E C 2.267 178.628 176.600 -0.399 0.000 0.990 77 E CA 1.086 57.148 56.400 -0.563 0.000 0.821 77 E CB 0.129 29.683 29.700 -0.244 0.000 0.750 77 E HN 0.465 nan 8.360 nan 0.000 0.477 78 A N 0.569 123.226 122.820 -0.272 0.000 1.855 78 A HA -0.148 4.171 4.320 -0.002 0.000 0.215 78 A C 2.385 179.815 177.584 -0.256 0.000 1.191 78 A CA 1.414 53.321 52.037 -0.217 0.000 0.613 78 A CB -1.027 17.857 19.000 -0.192 0.000 0.829 78 A HN 0.282 nan 8.150 nan 0.000 0.442 79 V N 0.001 119.744 119.914 -0.286 0.000 2.332 79 V HA -0.219 3.900 4.120 -0.002 0.000 0.248 79 V C 2.766 178.700 176.094 -0.266 0.000 1.055 79 V CA 2.541 64.687 62.300 -0.255 0.000 1.038 79 V CB -0.941 30.755 31.823 -0.212 0.000 0.651 79 V HN 0.629 nan 8.190 nan 0.000 0.450 80 A N -0.723 121.854 122.820 -0.405 0.000 1.865 80 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 80 A C 2.364 179.789 177.584 -0.264 0.000 1.191 80 A CA 2.855 54.640 52.037 -0.420 0.000 0.623 80 A CB -1.388 17.083 19.000 -0.881 0.000 0.826 80 A HN 0.568 nan 8.150 nan 0.000 0.444 81 T N 0.163 114.562 114.554 -0.258 0.000 2.684 81 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 81 T C 1.852 176.482 174.700 -0.116 0.000 1.036 81 T CA 1.641 63.649 62.100 -0.153 0.000 1.148 81 T CB -0.484 68.306 68.868 -0.129 0.000 0.863 81 T HN 0.346 nan 8.240 nan 0.000 0.436 82 L N 0.991 122.138 121.223 -0.127 0.000 1.989 82 L HA -0.036 4.303 4.340 -0.002 0.000 0.211 82 L C 2.188 179.004 176.870 -0.090 0.000 1.071 82 L CA 1.611 56.393 54.840 -0.096 0.000 0.749 82 L CB -1.063 40.932 42.059 -0.108 0.000 0.890 82 L HN 0.130 nan 8.230 nan 0.000 0.431 83 L N -0.594 120.563 121.223 -0.110 0.000 2.012 83 L HA -0.215 4.124 4.340 -0.002 0.000 0.210 83 L C 2.868 179.687 176.870 -0.084 0.000 1.073 83 L CA 2.151 56.929 54.840 -0.103 0.000 0.748 83 L CB -1.399 40.594 42.059 -0.110 0.000 0.891 83 L HN 0.630 nan 8.230 nan 0.000 0.431 84 S N -0.494 115.159 115.700 -0.079 0.000 2.359 84 S HA -0.282 4.187 4.470 -0.002 0.000 0.223 84 S C 1.866 176.440 174.600 -0.044 0.000 1.039 84 S CA 2.102 60.269 58.200 -0.054 0.000 1.042 84 S CB -0.465 62.704 63.200 -0.052 0.000 0.915 84 S HN 0.649 nan 8.310 nan 0.000 0.439 85 N N 0.300 118.973 118.700 -0.046 0.000 2.104 85 N HA -0.057 4.682 4.740 -0.002 0.000 0.190 85 N C 2.008 177.505 175.510 -0.021 0.000 1.024 85 N CA 1.953 54.984 53.050 -0.032 0.000 0.853 85 N CB -0.244 38.224 38.487 -0.032 0.000 1.008 85 N HN 0.435 nan 8.380 nan 0.000 0.424 86 M N -0.201 119.382 119.600 -0.029 0.000 2.065 86 M HA -0.179 4.299 4.480 -0.002 0.000 0.259 86 M C 1.610 177.920 176.300 0.016 0.000 1.069 86 M CA 1.362 56.654 55.300 -0.013 0.000 1.110 86 M CB -0.256 32.311 32.600 -0.056 0.000 1.328 86 M HN 0.148 nan 8.290 nan 0.000 0.405 87 L N 0.411 121.627 121.223 -0.012 0.000 2.027 87 L HA -0.204 4.135 4.340 -0.002 0.000 0.206 87 L C 2.296 179.184 176.870 0.030 0.000 1.074 87 L CA 1.713 56.573 54.840 0.032 0.000 0.745 87 L CB -1.174 40.885 42.059 -0.002 0.000 0.898 87 L HN 0.423 nan 8.230 nan 0.000 0.433 88 N N -0.255 118.439 118.700 -0.010 0.000 2.120 88 N HA -0.258 4.481 4.740 -0.002 0.000 0.188 88 N C 1.895 177.377 175.510 -0.046 0.000 1.024 88 N CA 1.236 54.262 53.050 -0.041 0.000 0.852 88 N CB 0.001 38.460 38.487 -0.046 0.000 1.003 88 N HN 0.469 nan 8.380 nan 0.000 0.424 89 Q N 0.101 119.893 119.800 -0.014 0.000 2.376 89 Q HA -0.093 4.246 4.340 -0.002 0.000 0.211 89 Q C 0.875 176.880 176.000 0.009 0.000 0.986 89 Q CA 0.819 56.620 55.803 -0.003 0.000 0.886 89 Q CB 0.191 28.940 28.738 0.017 0.000 0.927 89 Q HN 0.168 nan 8.270 nan 0.000 0.457 90 V N 0.585 120.513 119.914 0.023 0.000 2.991 90 V HA 0.053 4.172 4.120 -0.002 0.000 0.355 90 V C 0.999 177.089 176.094 -0.008 0.000 1.384 90 V CA -0.038 62.283 62.300 0.036 0.000 1.171 90 V CB 0.184 32.070 31.823 0.105 0.000 1.190 90 V HN 0.360 nan 8.190 nan 0.000 0.540 91 K N -0.770 119.564 120.400 -0.110 0.000 2.218 91 K HA -0.198 4.121 4.320 -0.002 0.000 0.205 91 K C 1.261 177.774 176.600 -0.144 0.000 1.046 91 K CA 2.097 58.276 56.287 -0.180 0.000 0.933 91 K CB -0.404 31.887 32.500 -0.348 0.000 0.728 91 K HN 0.497 nan 8.250 nan 0.000 0.454 92 Y N 0.504 120.811 120.300 0.012 0.000 2.546 92 Y HA 0.226 4.776 4.550 0.000 0.000 0.287 92 Y C 0.883 176.776 175.900 -0.011 0.000 1.158 92 Y CA 0.310 58.411 58.100 0.001 0.000 1.307 92 Y CB 0.261 38.722 38.460 0.001 0.000 1.036 92 Y HN 0.030 nan 8.280 nan 0.000 0.532 93 M N 1.086 120.746 119.600 0.101 0.000 4.125 93 M HA 0.207 4.685 4.480 -0.002 0.000 0.476 93 M C -2.683 173.590 176.300 -0.046 0.000 1.980 93 M CA -1.235 54.077 55.300 0.020 0.000 0.547 93 M CB 1.324 33.925 32.600 0.002 0.000 1.434 93 M HN -0.203 nan 8.290 nan 0.000 0.548 94 P HA -0.066 nan 4.420 nan 0.000 0.269 94 P C -1.242 176.028 177.300 -0.050 0.000 1.211 94 P CA 0.411 63.514 63.100 0.005 0.000 0.781 94 P CB 0.527 32.249 31.700 0.037 0.000 0.877 95 Y N 0.985 121.282 120.300 -0.006 0.000 2.504 95 Y HA 0.219 4.769 4.550 -0.001 0.000 0.351 95 Y C 1.395 177.289 175.900 -0.010 0.000 0.988 95 Y CA -0.045 58.046 58.100 -0.015 0.000 1.239 95 Y CB 0.123 38.567 38.460 -0.028 0.000 1.128 95 Y HN 0.184 nan 8.280 nan 0.000 0.525 96 M N 4.773 124.424 119.600 0.085 0.000 2.760 96 M HA 0.208 4.687 4.480 -0.002 0.000 0.314 96 M C -0.698 175.647 176.300 0.074 0.000 1.582 96 M CA 0.612 55.950 55.300 0.064 0.000 1.484 96 M CB -0.320 32.300 32.600 0.033 0.000 1.621 96 M HN 0.454 nan 8.290 nan 0.000 0.470 97 V N 2.573 122.534 119.914 0.078 0.000 3.258 97 V HA 0.476 4.595 4.120 -0.002 0.000 0.299 97 V C -1.760 174.364 176.094 0.049 0.000 1.376 97 V CA -0.597 61.740 62.300 0.063 0.000 1.063 97 V CB 2.932 34.794 31.823 0.065 0.000 1.103 97 V HN 0.681 nan 8.190 nan 0.000 0.451 98 Q N 2.239 122.066 119.800 0.044 0.000 2.275 98 Q HA 0.667 5.005 4.340 -0.002 0.000 0.266 98 Q C -2.109 173.918 176.000 0.045 0.000 1.002 98 Q CA -0.444 55.384 55.803 0.042 0.000 0.761 98 Q CB 1.838 30.602 28.738 0.044 0.000 1.255 98 Q HN 0.706 nan 8.270 nan 0.000 0.446 99 L N 3.504 124.751 121.223 0.040 0.000 2.334 99 L HA 0.618 4.957 4.340 -0.002 0.000 0.276 99 L C -1.026 175.883 176.870 0.064 0.000 1.014 99 L CA -1.106 53.762 54.840 0.045 0.000 0.815 99 L CB 1.608 43.677 42.059 0.018 0.000 1.268 99 L HN 0.484 nan 8.230 nan 0.000 0.428 100 L N 3.327 124.597 121.223 0.078 0.000 2.372 100 L HA 0.580 4.918 4.340 -0.002 0.000 0.274 100 L C -0.858 176.078 176.870 0.110 0.000 0.988 100 L CA -0.294 54.603 54.840 0.094 0.000 0.833 100 L CB 1.886 43.994 42.059 0.081 0.000 1.236 100 L HN 0.323 nan 8.230 nan 0.000 0.410 101 V N 5.014 125.011 119.914 0.140 0.000 2.407 101 V HA 0.940 5.059 4.120 -0.002 0.000 0.291 101 V C -0.026 176.195 176.094 0.213 0.000 1.018 101 V CA 0.128 62.514 62.300 0.143 0.000 0.842 101 V CB 1.290 33.160 31.823 0.079 0.000 0.996 101 V HN 0.780 nan 8.190 nan 0.000 0.426 102 G N 3.710 112.622 108.800 0.186 0.000 2.473 102 G HA2 0.907 4.865 3.960 -0.002 0.000 0.321 102 G HA3 0.907 4.865 3.960 -0.002 0.000 0.321 102 G C -0.226 174.798 174.900 0.207 0.000 1.200 102 G CA -0.324 44.898 45.100 0.203 0.000 0.963 102 G HN 1.549 nan 8.290 nan 0.000 0.483 103 G N -1.193 107.739 108.800 0.219 0.000 2.322 103 G HA2 0.478 4.437 3.960 -0.002 0.000 0.295 103 G HA3 0.478 4.437 3.960 -0.002 0.000 0.295 103 G C -1.916 173.100 174.900 0.193 0.000 1.369 103 G CA -0.523 44.704 45.100 0.212 0.000 0.821 103 G HN 1.152 nan 8.290 nan 0.000 0.536 104 I N 1.452 122.118 120.570 0.160 0.000 2.529 104 I HA 0.408 4.577 4.170 -0.002 0.000 0.284 104 I C -0.434 175.704 176.117 0.035 0.000 1.088 104 I CA -0.874 60.466 61.300 0.067 0.000 1.062 104 I CB 1.542 39.535 38.000 -0.013 0.000 1.218 104 I HN 0.772 nan 8.210 nan 0.000 0.442 105 D N 3.591 124.042 120.400 0.085 0.000 3.016 105 D HA 0.027 4.666 4.640 -0.002 0.000 0.237 105 D C 1.310 177.611 176.300 0.002 0.000 1.275 105 D CA 0.621 54.657 54.000 0.059 0.000 1.231 105 D CB -0.272 40.612 40.800 0.139 0.000 0.924 105 D HN 0.317 nan 8.370 nan 0.000 0.200 106 T N -1.337 113.249 114.554 0.052 0.000 3.007 106 T HA 0.371 4.720 4.350 -0.002 0.000 0.270 106 T C 0.350 175.035 174.700 -0.024 0.000 1.107 106 T CA 0.842 62.955 62.100 0.021 0.000 1.118 106 T CB -0.522 68.382 68.868 0.061 0.000 0.889 106 T HN 0.592 nan 8.240 nan 0.000 0.506 107 A N 0.279 123.056 122.820 -0.072 0.000 2.564 107 A HA 0.696 5.015 4.320 -0.002 0.000 0.291 107 A C -3.126 174.247 177.584 -0.352 0.000 1.102 107 A CA -1.434 50.489 52.037 -0.190 0.000 0.660 107 A CB 0.533 19.414 19.000 -0.198 0.000 1.283 107 A HN 0.087 nan 8.150 nan 0.000 0.430 108 P HA 0.548 nan 4.420 nan 0.000 0.274 108 P C -1.033 175.983 177.300 -0.472 0.000 1.231 108 P CA 0.291 63.238 63.100 -0.255 0.000 0.790 108 P CB 0.452 32.077 31.700 -0.125 0.000 0.951 109 H N -0.895 118.217 119.070 0.071 0.000 3.046 109 H HA 0.562 5.117 4.556 -0.002 0.000 0.361 109 H C -1.475 173.900 175.328 0.079 0.000 1.235 109 H CA -0.613 55.480 56.048 0.074 0.000 1.146 109 H CB 1.932 31.875 29.762 0.301 0.000 1.859 109 H HN 0.164 nan 8.280 nan 0.000 0.548 110 V N 3.584 123.541 119.914 0.073 0.000 2.671 110 V HA 0.400 4.519 4.120 -0.002 0.000 0.292 110 V C -1.836 174.189 176.094 -0.116 0.000 1.115 110 V CA -0.473 61.869 62.300 0.070 0.000 0.918 110 V CB 0.676 32.507 31.823 0.014 0.000 1.036 110 V HN 0.490 nan 8.190 nan 0.000 0.445 111 F N 3.819 123.788 119.950 0.033 0.000 2.492 111 F HA 0.730 5.255 4.527 -0.003 0.000 0.327 111 F C 0.608 176.413 175.800 0.008 0.000 1.079 111 F CA -0.510 57.495 58.000 0.009 0.000 0.967 111 F CB 2.285 41.280 39.000 -0.008 0.000 1.169 111 F HN 0.459 nan 8.300 nan 0.000 0.472 112 S N 3.864 119.664 115.700 0.166 0.000 2.437 112 S HA 0.752 5.221 4.470 -0.002 0.000 0.305 112 S C -1.050 173.611 174.600 0.103 0.000 1.109 112 S CA -0.607 57.654 58.200 0.103 0.000 1.099 112 S CB -0.001 63.231 63.200 0.055 0.000 1.004 112 S HN 0.395 nan 8.310 nan 0.000 0.475 113 I N 4.531 125.146 120.570 0.076 0.000 2.466 113 I HA 0.398 4.566 4.170 -0.002 0.000 0.289 113 I C -0.364 175.771 176.117 0.030 0.000 1.026 113 I CA -0.960 60.368 61.300 0.047 0.000 1.078 113 I CB 1.391 39.405 38.000 0.024 0.000 1.249 113 I HN 0.700 nan 8.210 nan 0.000 0.429 114 D N 3.925 124.338 120.400 0.021 0.000 2.387 114 D HA 0.500 5.139 4.640 -0.002 0.000 0.255 114 D C 0.942 177.252 176.300 0.017 0.000 1.081 114 D CA -0.708 53.303 54.000 0.018 0.000 0.994 114 D CB 1.353 42.160 40.800 0.012 0.000 1.127 114 D HN 0.525 nan 8.370 nan 0.000 0.513 115 A N 0.234 123.070 122.820 0.026 0.000 2.272 115 A HA 0.177 4.496 4.320 -0.002 0.000 0.213 115 A C 1.658 179.257 177.584 0.026 0.000 1.183 115 A CA 1.267 53.329 52.037 0.042 0.000 0.719 115 A CB -0.999 18.033 19.000 0.053 0.000 0.771 115 A HN 0.666 nan 8.150 nan 0.000 0.484 116 A N -2.091 120.731 122.820 0.004 0.000 2.430 116 A HA 0.476 4.794 4.320 -0.002 0.000 0.243 116 A C 1.542 179.111 177.584 -0.025 0.000 1.254 116 A CA 0.882 52.906 52.037 -0.022 0.000 0.914 116 A CB -0.570 18.412 19.000 -0.030 0.000 0.998 116 A HN 1.765 nan 8.150 nan 0.000 0.515 117 G N -0.830 107.962 108.800 -0.012 0.000 2.147 117 G HA2 -0.049 3.910 3.960 -0.002 0.000 0.244 117 G HA3 -0.049 3.910 3.960 -0.002 0.000 0.244 117 G C 0.624 175.517 174.900 -0.012 0.000 1.005 117 G CA 0.217 45.306 45.100 -0.017 0.000 0.713 117 G HN 1.399 nan 8.290 nan 0.000 0.515 118 G N -0.471 108.326 108.800 -0.004 0.000 2.370 118 G HA2 0.582 4.541 3.960 -0.002 0.000 0.272 118 G HA3 0.582 4.541 3.960 -0.002 0.000 0.272 118 G C -0.011 174.902 174.900 0.021 0.000 1.208 118 G CA 0.812 45.915 45.100 0.004 0.000 0.856 118 G HN 1.174 nan 8.290 nan 0.000 0.500 119 S N 0.528 116.250 115.700 0.038 0.000 2.532 119 S HA 0.635 5.104 4.470 -0.002 0.000 0.299 119 S C -1.039 173.634 174.600 0.121 0.000 1.105 119 S CA -0.680 57.572 58.200 0.087 0.000 1.018 119 S CB 1.718 64.957 63.200 0.066 0.000 1.021 119 S HN 1.246 nan 8.310 nan 0.000 0.483 120 V N 4.757 124.759 119.914 0.147 0.000 2.711 120 V HA 0.551 4.670 4.120 -0.002 0.000 0.304 120 V C -0.793 175.281 176.094 -0.034 0.000 1.097 120 V CA -0.538 61.804 62.300 0.071 0.000 0.906 120 V CB 1.710 33.540 31.823 0.012 0.000 1.015 120 V HN 1.004 nan 8.190 nan 0.000 0.427 121 E N 4.217 124.288 120.200 -0.215 0.000 2.301 121 E HA 0.465 4.814 4.350 -0.002 0.000 0.275 121 E C -1.199 175.214 176.600 -0.312 0.000 1.030 121 E CA -0.276 55.765 56.400 -0.597 0.000 0.852 121 E CB 1.488 30.600 29.700 -0.979 0.000 1.060 121 E HN 0.849 nan 8.360 nan 0.000 0.401 122 D N 1.727 121.951 120.400 -0.293 0.000 2.636 122 D HA 0.169 4.808 4.640 -0.002 0.000 0.275 122 D C 0.694 176.888 176.300 -0.176 0.000 1.130 122 D CA -0.609 53.265 54.000 -0.209 0.000 1.031 122 D CB 1.069 41.735 40.800 -0.224 0.000 1.451 122 D HN 0.382 nan 8.370 nan 0.000 0.505 123 I N -0.804 119.680 120.570 -0.144 0.000 3.728 123 I HA 0.243 4.412 4.170 -0.002 0.000 0.307 123 I C -0.478 175.639 176.117 -0.000 0.000 1.276 123 I CA 0.415 61.702 61.300 -0.022 0.000 1.285 123 I CB -1.102 36.974 38.000 0.126 0.000 1.038 123 I HN 0.418 nan 8.210 nan 0.000 0.445 124 Y N -0.921 119.239 120.300 -0.235 0.000 2.721 124 Y HA 0.733 5.282 4.550 -0.002 0.000 0.357 124 Y C -1.482 174.283 175.900 -0.225 0.000 1.183 124 Y CA -1.114 56.805 58.100 -0.302 0.000 1.231 124 Y CB -0.035 38.091 38.460 -0.556 0.000 1.390 124 Y HN 0.250 nan 8.280 nan 0.000 0.488 125 A N 1.365 124.100 122.820 -0.140 0.000 2.597 125 A HA 0.761 5.079 4.320 -0.002 0.000 0.292 125 A C -1.563 175.941 177.584 -0.134 0.000 1.057 125 A CA -0.145 51.783 52.037 -0.182 0.000 0.674 125 A CB 1.289 20.265 19.000 -0.039 0.000 1.278 125 A HN 1.521 nan 8.150 nan 0.000 0.416 126 S N -0.424 115.196 115.700 -0.133 0.000 2.648 126 S HA 0.911 5.380 4.470 -0.002 0.000 0.305 126 S C -0.519 174.168 174.600 0.145 0.000 1.094 126 S CA -0.038 58.152 58.200 -0.016 0.000 0.983 126 S CB 1.926 65.071 63.200 -0.092 0.000 1.101 126 S HN 1.285 nan 8.310 nan 0.000 0.514 127 T N 1.242 115.856 114.554 0.100 0.000 2.933 127 T HA 0.756 5.105 4.350 -0.002 0.000 0.305 127 T C -0.278 174.472 174.700 0.082 0.000 1.092 127 T CA 0.669 62.827 62.100 0.096 0.000 1.008 127 T CB 0.992 69.906 68.868 0.076 0.000 1.102 127 T HN 1.644 nan 8.240 nan 0.000 0.469 128 G N 1.395 110.239 108.800 0.074 0.000 2.462 128 G HA2 -0.013 3.946 3.960 -0.002 0.000 0.685 128 G HA3 -0.013 3.946 3.960 -0.002 0.000 0.685 128 G C 0.836 175.774 174.900 0.064 0.000 1.295 128 G CA 0.387 45.527 45.100 0.066 0.000 0.941 128 G HN 0.973 nan 8.290 nan 0.000 0.554 129 S N -0.983 114.757 115.700 0.067 0.000 2.383 129 S HA 0.007 4.476 4.470 -0.002 0.000 0.229 129 S C 2.250 176.909 174.600 0.098 0.000 1.030 129 S CA 2.579 60.822 58.200 0.072 0.000 1.002 129 S CB -0.577 62.671 63.200 0.080 0.000 0.829 129 S HN 2.112 nan 8.310 nan 0.000 0.467 130 G N -0.217 108.669 108.800 0.144 0.000 3.371 130 G HA2 0.242 4.201 3.960 -0.002 0.000 0.248 130 G HA3 0.242 4.201 3.960 -0.002 0.000 0.248 130 G C 1.201 176.202 174.900 0.169 0.000 1.161 130 G CA 0.369 45.622 45.100 0.255 0.000 0.796 130 G HN 0.479 nan 8.290 nan 0.000 0.539 131 S N 1.735 117.493 115.700 0.097 0.000 2.368 131 S HA -0.122 4.347 4.470 -0.002 0.000 0.226 131 S C 0.199 174.913 174.600 0.189 0.000 1.044 131 S CA 1.706 60.004 58.200 0.162 0.000 1.062 131 S CB -0.509 62.799 63.200 0.180 0.000 0.931 131 S HN 0.327 nan 8.310 nan 0.000 0.440 132 P HA -0.091 nan 4.420 nan 0.000 0.215 132 P C 1.000 178.268 177.300 -0.052 0.000 1.157 132 P CA 1.081 64.104 63.100 -0.129 0.000 0.874 132 P CB -0.148 31.291 31.700 -0.435 0.000 0.790 133 F N -0.614 119.401 119.950 0.108 0.000 2.091 133 F HA -0.171 4.355 4.527 -0.002 0.000 0.299 133 F C 2.464 178.310 175.800 0.078 0.000 1.103 133 F CA 1.268 59.315 58.000 0.078 0.000 1.228 133 F CB -1.825 37.206 39.000 0.052 0.000 0.984 133 F HN -0.176 nan 8.300 nan 0.000 0.477 134 V N -0.853 119.200 119.914 0.232 0.000 2.358 134 V HA -0.294 3.824 4.120 -0.002 0.000 0.246 134 V C 2.115 178.250 176.094 0.069 0.000 1.047 134 V CA 1.638 64.003 62.300 0.107 0.000 1.035 134 V CB -0.799 31.044 31.823 0.034 0.000 0.658 134 V HN 0.333 nan 8.190 nan 0.000 0.452 135 Y N 1.838 122.189 120.300 0.084 0.000 2.365 135 Y HA -0.062 4.487 4.550 -0.002 0.000 0.287 135 Y C 2.420 178.379 175.900 0.100 0.000 1.162 135 Y CA 1.773 59.936 58.100 0.104 0.000 1.260 135 Y CB -0.831 37.657 38.460 0.046 0.000 0.976 135 Y HN 0.409 nan 8.280 nan 0.000 0.548 136 G N -0.591 108.337 108.800 0.214 0.000 2.496 136 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.214 136 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.214 136 G C 1.829 176.798 174.900 0.115 0.000 1.234 136 G CA 1.392 46.588 45.100 0.159 0.000 0.807 136 G HN 0.361 nan 8.290 nan 0.000 0.543 137 V N -0.249 119.720 119.914 0.092 0.000 2.453 137 V HA -0.143 3.975 4.120 -0.002 0.000 0.252 137 V C 2.617 178.720 176.094 0.015 0.000 1.068 137 V CA 1.954 64.283 62.300 0.048 0.000 1.070 137 V CB -0.529 31.314 31.823 0.035 0.000 0.664 137 V HN 0.148 nan 8.190 nan 0.000 0.461 138 L N 0.594 121.810 121.223 -0.012 0.000 2.005 138 L HA -0.031 4.308 4.340 -0.002 0.000 0.207 138 L C 2.682 179.530 176.870 -0.037 0.000 1.072 138 L CA 2.409 57.176 54.840 -0.122 0.000 0.744 138 L CB -1.213 40.690 42.059 -0.260 0.000 0.895 138 L HN 0.549 nan 8.230 nan 0.000 0.433 139 E N -1.414 118.851 120.200 0.108 0.000 2.267 139 E HA -0.196 4.153 4.350 -0.002 0.000 0.197 139 E C 2.368 179.032 176.600 0.107 0.000 0.998 139 E CA 1.295 57.804 56.400 0.180 0.000 0.830 139 E CB -0.114 29.713 29.700 0.212 0.000 0.751 139 E HN 0.380 nan 8.360 nan 0.000 0.491 140 S N -1.142 114.599 115.700 0.070 0.000 2.421 140 S HA 0.001 4.470 4.470 -0.002 0.000 0.224 140 S C 1.409 176.021 174.600 0.019 0.000 1.035 140 S CA 0.791 59.018 58.200 0.045 0.000 0.953 140 S CB 0.060 63.286 63.200 0.043 0.000 0.810 140 S HN 0.324 nan 8.310 nan 0.000 0.497 141 Q N -0.782 119.022 119.800 0.007 0.000 2.140 141 Q HA 0.281 4.620 4.340 -0.002 0.000 0.227 141 Q C -0.936 175.044 176.000 -0.034 0.000 0.798 141 Q CA -0.373 55.420 55.803 -0.017 0.000 0.987 141 Q CB 0.785 29.513 28.738 -0.017 0.000 1.161 141 Q HN 0.635 nan 8.270 nan 0.000 0.480 142 Y N 1.265 121.462 120.300 -0.170 0.000 2.359 142 Y HA 0.405 4.954 4.550 -0.002 0.000 0.330 142 Y C -0.523 175.290 175.900 -0.145 0.000 1.143 142 Y CA -0.167 57.794 58.100 -0.232 0.000 1.318 142 Y CB 1.162 39.324 38.460 -0.496 0.000 1.234 142 Y HN -0.161 nan 8.280 nan 0.000 0.522 143 S N 3.989 119.067 115.700 -1.038 0.000 2.614 143 S HA 0.298 4.767 4.470 -0.002 0.000 0.288 143 S C -0.002 174.027 174.600 -0.951 0.000 1.137 143 S CA -0.789 56.904 58.200 -0.844 0.000 0.992 143 S CB 0.821 63.799 63.200 -0.370 0.000 1.026 143 S HN 0.750 nan 8.310 nan 0.000 0.486 144 E N 3.402 123.169 120.200 -0.722 0.000 2.401 144 E HA -0.018 4.331 4.350 -0.002 0.000 0.199 144 E C 0.571 177.070 176.600 -0.168 0.000 1.023 144 E CA 0.911 57.130 56.400 -0.301 0.000 0.859 144 E CB -0.179 29.472 29.700 -0.082 0.000 0.780 144 E HN 0.586 nan 8.360 nan 0.000 0.523 145 K N 0.245 120.530 120.400 -0.192 0.000 2.520 145 K HA 0.241 4.560 4.320 -0.002 0.000 0.205 145 K C 0.004 176.541 176.600 -0.106 0.000 1.035 145 K CA -0.126 56.092 56.287 -0.116 0.000 1.188 145 K CB 0.003 32.442 32.500 -0.101 0.000 0.894 145 K HN 0.186 nan 8.250 nan 0.000 0.497 146 M N 0.752 120.280 119.600 -0.120 0.000 2.283 146 M HA 0.091 4.570 4.480 -0.002 0.000 0.314 146 M C 0.717 176.989 176.300 -0.046 0.000 1.153 146 M CA -0.369 54.882 55.300 -0.083 0.000 1.084 146 M CB 1.173 33.720 32.600 -0.088 0.000 1.468 146 M HN 0.023 nan 8.290 nan 0.000 0.474 147 T N -1.879 112.654 114.554 -0.035 0.000 2.928 147 T HA 0.248 4.597 4.350 -0.002 0.000 0.284 147 T C 0.775 175.465 174.700 -0.017 0.000 1.008 147 T CA -1.012 61.074 62.100 -0.024 0.000 1.057 147 T CB 1.363 70.217 68.868 -0.024 0.000 1.018 147 T HN 0.506 nan 8.240 nan 0.000 0.493 148 V N 1.098 121.004 119.914 -0.014 0.000 2.546 148 V HA -0.163 3.956 4.120 -0.002 0.000 0.254 148 V C 2.120 178.204 176.094 -0.016 0.000 1.076 148 V CA 2.442 64.734 62.300 -0.012 0.000 1.087 148 V CB -0.801 31.014 31.823 -0.014 0.000 0.674 148 V HN 1.054 nan 8.190 nan 0.000 0.470 149 D N -0.697 119.693 120.400 -0.018 0.000 2.120 149 D HA -0.147 4.492 4.640 -0.002 0.000 0.202 149 D C 2.071 178.359 176.300 -0.019 0.000 0.972 149 D CA 1.400 55.389 54.000 -0.019 0.000 0.837 149 D CB 0.097 40.886 40.800 -0.018 0.000 0.989 149 D HN 0.654 nan 8.370 nan 0.000 0.469 150 E N 0.167 120.355 120.200 -0.020 0.000 2.085 150 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 150 E C 2.074 178.664 176.600 -0.017 0.000 0.994 150 E CA 0.958 57.344 56.400 -0.022 0.000 0.801 150 E CB -0.233 29.448 29.700 -0.030 0.000 0.743 150 E HN 0.284 nan 8.360 nan 0.000 0.453 151 G N 1.282 110.077 108.800 -0.009 0.000 2.545 151 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.217 151 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.217 151 G C 1.714 176.605 174.900 -0.015 0.000 1.218 151 G CA 0.913 46.014 45.100 0.001 0.000 0.787 151 G HN 0.264 nan 8.290 nan 0.000 0.571 152 V N 1.135 121.036 119.914 -0.021 0.000 2.370 152 V HA -0.270 3.849 4.120 -0.002 0.000 0.252 152 V C 2.457 178.535 176.094 -0.026 0.000 1.068 152 V CA 3.154 65.437 62.300 -0.028 0.000 1.061 152 V CB -0.588 31.217 31.823 -0.031 0.000 0.656 152 V HN 0.486 nan 8.190 nan 0.000 0.455 153 D N -0.579 119.807 120.400 -0.022 0.000 2.077 153 D HA -0.157 4.482 4.640 -0.002 0.000 0.196 153 D C 1.940 178.227 176.300 -0.022 0.000 0.986 153 D CA 1.580 55.568 54.000 -0.021 0.000 0.829 153 D CB -0.378 40.411 40.800 -0.020 0.000 0.983 153 D HN 0.425 nan 8.370 nan 0.000 0.453 154 L N 0.690 121.901 121.223 -0.021 0.000 2.034 154 L HA -0.245 4.094 4.340 -0.002 0.000 0.217 154 L C 2.017 178.869 176.870 -0.031 0.000 1.077 154 L CA 1.626 56.452 54.840 -0.023 0.000 0.769 154 L CB -0.547 41.502 42.059 -0.017 0.000 0.890 154 L HN -0.003 nan 8.230 nan 0.000 0.435 155 V N -0.087 119.806 119.914 -0.035 0.000 2.255 155 V HA -0.344 3.774 4.120 -0.002 0.000 0.247 155 V C 2.516 178.593 176.094 -0.029 0.000 1.051 155 V CA 2.331 64.607 62.300 -0.041 0.000 1.018 155 V CB -0.568 31.229 31.823 -0.042 0.000 0.641 155 V HN 0.496 nan 8.190 nan 0.000 0.445 156 I N -0.399 120.155 120.570 -0.026 0.000 2.151 156 I HA -0.344 3.825 4.170 -0.002 0.000 0.243 156 I C 2.812 178.919 176.117 -0.017 0.000 1.080 156 I CA 1.924 63.211 61.300 -0.021 0.000 1.339 156 I CB -0.482 37.505 38.000 -0.021 0.000 1.039 156 I HN 0.280 nan 8.210 nan 0.000 0.409 157 R N 0.681 121.170 120.500 -0.017 0.000 2.080 157 R HA -0.195 4.143 4.340 -0.002 0.000 0.236 157 R C 2.470 178.766 176.300 -0.007 0.000 1.137 157 R CA 1.663 57.755 56.100 -0.013 0.000 0.943 157 R CB -0.704 29.588 30.300 -0.013 0.000 0.846 157 R HN 0.408 nan 8.270 nan 0.000 0.431 158 A N 1.676 124.490 122.820 -0.009 0.000 1.849 158 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 158 A C 2.249 179.843 177.584 0.017 0.000 1.202 158 A CA 1.677 53.716 52.037 0.003 0.000 0.629 158 A CB -0.798 18.189 19.000 -0.021 0.000 0.834 158 A HN 0.230 nan 8.150 nan 0.000 0.447 159 I N -0.154 120.419 120.570 0.006 0.000 2.194 159 I HA -0.282 3.887 4.170 -0.002 0.000 0.246 159 I C 2.741 178.863 176.117 0.008 0.000 1.093 159 I CA 1.643 62.952 61.300 0.014 0.000 1.355 159 I CB -0.446 37.555 38.000 0.002 0.000 1.046 159 I HN 0.286 nan 8.210 nan 0.000 0.413 160 S N 0.714 116.412 115.700 -0.004 0.000 2.359 160 S HA -0.226 4.243 4.470 -0.002 0.000 0.224 160 S C 2.266 176.852 174.600 -0.024 0.000 1.035 160 S CA 1.471 59.663 58.200 -0.014 0.000 1.018 160 S CB -0.417 62.773 63.200 -0.016 0.000 0.876 160 S HN 0.577 nan 8.310 nan 0.000 0.448 161 A N 1.652 124.463 122.820 -0.016 0.000 1.883 161 A HA 0.009 4.328 4.320 -0.002 0.000 0.217 161 A C 2.386 179.920 177.584 -0.083 0.000 1.186 161 A CA 1.913 53.929 52.037 -0.035 0.000 0.624 161 A CB -1.229 17.776 19.000 0.010 0.000 0.822 161 A HN 0.549 nan 8.150 nan 0.000 0.444 162 A N -0.476 122.347 122.820 0.005 0.000 1.972 162 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 162 A C 2.055 179.612 177.584 -0.046 0.000 1.169 162 A CA 1.824 53.889 52.037 0.047 0.000 0.635 162 A CB -0.427 18.690 19.000 0.195 0.000 0.810 162 A HN 0.574 nan 8.150 nan 0.000 0.446 163 K N -0.719 119.660 120.400 -0.036 0.000 2.209 163 K HA -0.114 4.205 4.320 -0.002 0.000 0.204 163 K C 2.194 178.744 176.600 -0.084 0.000 1.048 163 K CA 1.169 57.433 56.287 -0.038 0.000 0.940 163 K CB -0.043 32.444 32.500 -0.022 0.000 0.729 163 K HN 0.457 nan 8.250 nan 0.000 0.451 164 Q N 0.141 119.858 119.800 -0.137 0.000 2.062 164 Q HA -0.042 4.297 4.340 -0.002 0.000 0.196 164 Q C 1.649 177.507 176.000 -0.237 0.000 0.967 164 Q CA 1.241 56.950 55.803 -0.157 0.000 0.832 164 Q CB 0.117 28.766 28.738 -0.149 0.000 0.899 164 Q HN 0.036 nan 8.270 nan 0.000 0.442 165 R N 0.921 121.139 120.500 -0.470 0.000 2.317 165 R HA 0.074 4.412 4.340 -0.002 0.000 0.208 165 R C -0.559 175.489 176.300 -0.420 0.000 0.914 165 R CA 0.159 55.847 56.100 -0.686 0.000 1.060 165 R CB 0.139 29.532 30.300 -1.511 0.000 1.015 165 R HN 0.077 nan 8.270 nan 0.000 0.498 166 D N -1.112 119.187 120.400 -0.168 0.000 2.402 166 D HA 0.056 4.695 4.640 -0.002 0.000 0.252 166 D C 0.494 176.821 176.300 0.045 0.000 1.294 166 D CA -0.220 53.828 54.000 0.079 0.000 0.948 166 D CB 1.106 42.064 40.800 0.264 0.000 1.202 166 D HN -0.041 nan 8.370 nan 0.000 0.561 167 S N 2.256 117.982 115.700 0.043 0.000 2.465 167 S HA -0.154 4.315 4.470 -0.002 0.000 0.241 167 S C 1.832 176.457 174.600 0.043 0.000 1.000 167 S CA 0.756 58.976 58.200 0.033 0.000 0.964 167 S CB -0.138 63.082 63.200 0.035 0.000 0.763 167 S HN 0.451 nan 8.310 nan 0.000 0.512 168 A N 0.589 123.444 122.820 0.058 0.000 2.208 168 A HA 0.427 4.746 4.320 -0.002 0.000 0.209 168 A C 1.061 178.675 177.584 0.049 0.000 1.161 168 A CA 0.066 52.136 52.037 0.054 0.000 0.782 168 A CB -0.115 18.923 19.000 0.063 0.000 0.816 168 A HN 0.447 nan 8.150 nan 0.000 0.477 169 S N -1.471 114.259 115.700 0.050 0.000 2.568 169 S HA 0.772 5.241 4.470 -0.002 0.000 0.302 169 S C 0.116 174.731 174.600 0.025 0.000 1.082 169 S CA -0.007 58.219 58.200 0.042 0.000 1.009 169 S CB 1.855 65.090 63.200 0.058 0.000 1.069 169 S HN 1.142 nan 8.310 nan 0.000 0.500 170 G N -0.391 108.420 108.800 0.018 0.000 2.324 170 G HA2 0.578 4.537 3.960 -0.002 0.000 0.293 170 G HA3 0.578 4.537 3.960 -0.002 0.000 0.293 170 G C -0.283 174.621 174.900 0.006 0.000 1.297 170 G CA 0.418 45.523 45.100 0.009 0.000 0.853 170 G HN 1.584 nan 8.290 nan 0.000 0.535 171 G N -1.230 107.572 108.800 0.003 0.000 2.660 171 G HA2 0.326 4.285 3.960 -0.002 0.000 0.215 171 G HA3 0.326 4.285 3.960 -0.002 0.000 0.215 171 G C 0.181 175.079 174.900 -0.004 0.000 1.345 171 G CA 0.629 45.730 45.100 0.002 0.000 0.877 171 G HN 2.303 nan 8.290 nan 0.000 0.549 172 M N 1.079 120.676 119.600 -0.006 0.000 2.246 172 M HA 0.534 5.012 4.480 -0.002 0.000 0.350 172 M C 0.601 176.892 176.300 -0.015 0.000 1.406 172 M CA -0.675 54.619 55.300 -0.010 0.000 1.089 172 M CB 0.436 33.029 32.600 -0.011 0.000 1.782 172 M HN 0.986 nan 8.290 nan 0.000 0.457 173 I N 5.588 126.148 120.570 -0.016 0.000 2.472 173 I HA 0.410 4.578 4.170 -0.002 0.000 0.290 173 I C -1.370 174.731 176.117 -0.026 0.000 1.016 173 I CA -0.224 61.064 61.300 -0.020 0.000 1.348 173 I CB 0.843 38.834 38.000 -0.016 0.000 1.417 173 I HN 0.927 nan 8.210 nan 0.000 0.521 174 D N 6.509 126.889 120.400 -0.034 0.000 2.780 174 D HA 0.475 5.114 4.640 -0.002 0.000 0.242 174 D C -0.950 175.322 176.300 -0.047 0.000 1.135 174 D CA -0.527 53.449 54.000 -0.040 0.000 0.859 174 D CB 2.203 42.976 40.800 -0.044 0.000 1.530 174 D HN 0.323 nan 8.370 nan 0.000 0.493 175 V N 0.089 119.972 119.914 -0.052 0.000 2.864 175 V HA 0.917 5.036 4.120 -0.002 0.000 0.314 175 V C -1.316 174.718 176.094 -0.099 0.000 1.073 175 V CA -0.616 61.645 62.300 -0.066 0.000 0.956 175 V CB 1.487 33.275 31.823 -0.058 0.000 1.023 175 V HN 1.100 nan 8.190 nan 0.000 0.435 176 A N 4.705 127.436 122.820 -0.149 0.000 2.374 176 A HA 0.805 5.123 4.320 -0.002 0.000 0.305 176 A C -1.195 176.223 177.584 -0.278 0.000 1.053 176 A CA -0.385 51.478 52.037 -0.289 0.000 0.726 176 A CB 1.836 20.547 19.000 -0.482 0.000 1.229 176 A HN 1.636 nan 8.150 nan 0.000 0.431 177 V N 4.880 124.637 119.914 -0.262 0.000 2.495 177 V HA 0.766 4.885 4.120 -0.002 0.000 0.298 177 V C -0.656 175.328 176.094 -0.183 0.000 1.031 177 V CA -0.713 61.486 62.300 -0.170 0.000 0.871 177 V CB 1.297 33.063 31.823 -0.096 0.000 0.988 177 V HN 0.972 nan 8.190 nan 0.000 0.432 178 I N 5.692 126.200 120.570 -0.104 0.000 2.436 178 I HA 0.753 4.922 4.170 -0.002 0.000 0.289 178 I C -0.843 175.299 176.117 0.041 0.000 1.010 178 I CA 0.068 61.364 61.300 -0.007 0.000 1.098 178 I CB 1.967 40.014 38.000 0.079 0.000 1.266 178 I HN 0.749 nan 8.210 nan 0.000 0.434 179 T N 4.515 119.112 114.554 0.071 0.000 2.906 179 T HA 0.372 4.721 4.350 -0.002 0.000 0.295 179 T C 0.654 175.386 174.700 0.054 0.000 1.061 179 T CA -0.561 61.562 62.100 0.038 0.000 1.000 179 T CB 2.061 70.941 68.868 0.019 0.000 1.103 179 T HN 0.816 nan 8.240 nan 0.000 0.486 180 R N 2.082 122.548 120.500 -0.057 0.000 2.120 180 R HA 0.018 4.357 4.340 -0.002 0.000 0.234 180 R C 2.039 178.322 176.300 -0.028 0.000 1.123 180 R CA 2.068 58.051 56.100 -0.194 0.000 0.975 180 R CB -0.400 29.764 30.300 -0.227 0.000 0.866 180 R HN 0.599 nan 8.270 nan 0.000 0.446 181 K N 0.378 120.789 120.400 0.018 0.000 2.002 181 K HA -0.103 4.216 4.320 -0.002 0.000 0.209 181 K C 0.961 177.622 176.600 0.100 0.000 1.048 181 K CA 2.331 58.647 56.287 0.048 0.000 0.930 181 K CB -0.116 32.398 32.500 0.025 0.000 0.714 181 K HN 0.240 nan 8.250 nan 0.000 0.438 182 D N -0.964 119.502 120.400 0.110 0.000 2.392 182 D HA 0.168 4.807 4.640 -0.002 0.000 0.206 182 D C 0.901 177.303 176.300 0.171 0.000 1.046 182 D CA 0.871 54.940 54.000 0.115 0.000 0.865 182 D CB 0.732 41.573 40.800 0.068 0.000 0.969 182 D HN 0.427 nan 8.370 nan 0.000 0.509 183 G N 1.149 110.117 108.800 0.281 0.000 2.545 183 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.216 183 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.216 183 G C -0.926 174.128 174.900 0.256 0.000 1.314 183 G CA -0.528 44.784 45.100 0.352 0.000 0.906 183 G HN 0.210 nan 8.290 nan 0.000 0.563 184 Y N 0.684 121.032 120.300 0.081 0.000 2.486 184 Y HA 0.545 5.093 4.550 -0.002 0.000 0.348 184 Y C 0.421 176.339 175.900 0.031 0.000 1.000 184 Y CA -0.143 57.992 58.100 0.059 0.000 1.253 184 Y CB 0.888 39.370 38.460 0.036 0.000 1.140 184 Y HN 1.092 nan 8.280 nan 0.000 0.526 185 V N 7.842 127.669 119.914 -0.145 0.000 2.531 185 V HA 0.390 4.508 4.120 -0.002 0.000 0.301 185 V C -1.050 174.918 176.094 -0.209 0.000 1.034 185 V CA -0.612 61.648 62.300 -0.067 0.000 0.865 185 V CB 1.652 33.464 31.823 -0.018 0.000 0.995 185 V HN 0.851 nan 8.190 nan 0.000 0.424 186 Q N 4.465 124.221 119.800 -0.072 0.000 2.274 186 Q HA 0.492 4.830 4.340 -0.002 0.000 0.256 186 Q C -0.938 175.036 176.000 -0.043 0.000 0.927 186 Q CA -0.775 54.982 55.803 -0.076 0.000 0.939 186 Q CB 1.524 30.295 28.738 0.054 0.000 1.201 186 Q HN 0.780 nan 8.270 nan 0.000 0.426 187 L N 6.295 127.482 121.223 -0.060 0.000 2.456 187 L HA 0.198 4.536 4.340 -0.002 0.000 0.272 187 L C -2.034 174.823 176.870 -0.022 0.000 1.189 187 L CA -1.030 53.787 54.840 -0.038 0.000 0.846 187 L CB 0.052 42.085 42.059 -0.044 0.000 1.111 187 L HN 0.618 nan 8.230 nan 0.000 0.475 188 P HA 0.017 nan 4.420 nan 0.000 0.266 188 P C 0.897 178.190 177.300 -0.011 0.000 1.215 188 P CA 0.059 63.154 63.100 -0.009 0.000 0.763 188 P CB 0.632 32.327 31.700 -0.007 0.000 0.806 189 T N 2.846 117.394 114.554 -0.010 0.000 2.624 189 T HA -0.307 4.042 4.350 -0.002 0.000 0.266 189 T C 1.277 175.970 174.700 -0.010 0.000 1.050 189 T CA 2.628 64.721 62.100 -0.011 0.000 1.163 189 T CB -0.891 67.972 68.868 -0.008 0.000 0.861 189 T HN 0.635 nan 8.240 nan 0.000 0.443 190 D N 0.096 120.491 120.400 -0.008 0.000 2.092 190 D HA -0.200 4.439 4.640 -0.002 0.000 0.193 190 D C 2.301 178.596 176.300 -0.009 0.000 0.994 190 D CA 1.618 55.614 54.000 -0.007 0.000 0.828 190 D CB -0.844 39.952 40.800 -0.005 0.000 0.963 190 D HN 0.589 nan 8.370 nan 0.000 0.450 191 Q N 0.039 119.833 119.800 -0.010 0.000 2.112 191 Q HA -0.188 4.151 4.340 -0.002 0.000 0.206 191 Q C 2.269 178.261 176.000 -0.015 0.000 0.987 191 Q CA 1.421 57.216 55.803 -0.012 0.000 0.858 191 Q CB -0.143 28.587 28.738 -0.013 0.000 0.905 191 Q HN 0.492 nan 8.270 nan 0.000 0.420 192 I N 1.031 121.591 120.570 -0.016 0.000 2.113 192 I HA -0.318 3.851 4.170 -0.002 0.000 0.238 192 I C 2.436 178.544 176.117 -0.016 0.000 1.070 192 I CA 1.858 63.147 61.300 -0.019 0.000 1.332 192 I CB -0.552 37.435 38.000 -0.021 0.000 1.044 192 I HN 0.392 nan 8.210 nan 0.000 0.402 193 E N 0.422 120.614 120.200 -0.013 0.000 2.209 193 E HA -0.251 4.097 4.350 -0.002 0.000 0.196 193 E C 2.102 178.696 176.600 -0.011 0.000 0.993 193 E CA 1.595 57.988 56.400 -0.011 0.000 0.819 193 E CB -0.396 29.298 29.700 -0.009 0.000 0.745 193 E HN 0.377 nan 8.360 nan 0.000 0.477 194 S N 1.068 116.761 115.700 -0.011 0.000 2.343 194 S HA -0.177 4.292 4.470 -0.002 0.000 0.219 194 S C 2.126 176.719 174.600 -0.011 0.000 1.033 194 S CA 1.253 59.447 58.200 -0.010 0.000 1.014 194 S CB -0.201 62.993 63.200 -0.010 0.000 0.915 194 S HN 0.284 nan 8.310 nan 0.000 0.435 195 R N 0.246 120.738 120.500 -0.013 0.000 2.117 195 R HA -0.072 4.267 4.340 -0.002 0.000 0.243 195 R C 2.326 178.618 176.300 -0.014 0.000 1.143 195 R CA 1.775 57.867 56.100 -0.014 0.000 0.968 195 R CB -0.662 29.629 30.300 -0.016 0.000 0.863 195 R HN 0.511 nan 8.270 nan 0.000 0.444 196 I N 0.208 120.770 120.570 -0.014 0.000 2.099 196 I HA -0.365 3.804 4.170 -0.002 0.000 0.239 196 I C 2.854 178.964 176.117 -0.012 0.000 1.066 196 I CA 1.467 62.759 61.300 -0.013 0.000 1.324 196 I CB -0.389 37.603 38.000 -0.013 0.000 1.037 196 I HN 0.216 nan 8.210 nan 0.000 0.401 197 R N 1.668 122.162 120.500 -0.011 0.000 2.094 197 R HA -0.273 4.065 4.340 -0.002 0.000 0.239 197 R C 2.417 178.712 176.300 -0.010 0.000 1.137 197 R CA 2.323 58.417 56.100 -0.010 0.000 0.943 197 R CB -0.366 29.929 30.300 -0.008 0.000 0.850 197 R HN 0.275 nan 8.270 nan 0.000 0.433 198 K N 0.712 121.106 120.400 -0.010 0.000 2.044 198 K HA -0.174 4.145 4.320 -0.002 0.000 0.210 198 K C 2.006 178.599 176.600 -0.011 0.000 1.049 198 K CA 1.899 58.180 56.287 -0.010 0.000 0.927 198 K CB -0.280 32.214 32.500 -0.011 0.000 0.713 198 K HN 0.334 nan 8.250 nan 0.000 0.443 199 L N 0.113 121.329 121.223 -0.012 0.000 2.551 199 L HA 0.017 4.356 4.340 -0.002 0.000 0.228 199 L C 1.286 178.150 176.870 -0.011 0.000 1.153 199 L CA 0.723 55.556 54.840 -0.012 0.000 0.851 199 L CB -0.365 41.686 42.059 -0.013 0.000 0.959 199 L HN 0.706 nan 8.230 nan 0.000 0.451 200 G N -0.363 108.431 108.800 -0.011 0.000 2.143 200 G HA2 -0.258 3.700 3.960 -0.002 0.000 0.248 200 G HA3 -0.258 3.700 3.960 -0.002 0.000 0.248 200 G C 0.105 174.997 174.900 -0.012 0.000 0.991 200 G CA -0.008 45.086 45.100 -0.011 0.000 0.689 200 G HN 0.109 nan 8.290 nan 0.000 0.522 201 L N -0.463 120.752 121.223 -0.013 0.000 2.682 201 L HA 0.852 5.191 4.340 -0.002 0.000 0.209 201 L C 1.034 177.895 176.870 -0.014 0.000 1.195 201 L CA -0.733 54.098 54.840 -0.014 0.000 0.869 201 L CB 0.554 42.604 42.059 -0.015 0.000 1.599 201 L HN 0.346 nan 8.230 nan 0.000 0.518 202 I N -0.363 120.198 120.570 -0.015 0.000 2.913 202 I HA 0.514 4.682 4.170 -0.002 0.000 0.302 202 I C -1.353 174.756 176.117 -0.014 0.000 1.246 202 I CA -0.665 60.627 61.300 -0.014 0.000 1.010 202 I CB 1.681 39.671 38.000 -0.015 0.000 1.259 202 I HN 0.511 nan 8.210 nan 0.000 0.434 203 L N 0.000 121.216 121.223 -0.011 0.000 2.949 203 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 203 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 203 L CB 0.000 42.053 42.059 -0.010 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502