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_M 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 2.501 117.089 114.554 0.057 0.000 3.071 2 T HA 0.722 5.071 4.350 -0.002 0.000 0.311 2 T C -0.554 174.171 174.700 0.042 0.000 1.042 2 T CA 0.247 62.385 62.100 0.063 0.000 1.028 2 T CB 1.396 70.316 68.868 0.086 0.000 1.068 2 T HN 1.181 nan 8.240 nan 0.000 0.451 3 T N 0.834 115.413 114.554 0.042 0.000 2.924 3 T HA 0.849 5.198 4.350 -0.002 0.000 0.291 3 T C -0.900 173.811 174.700 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 70.618 68.868 0.037 0.000 1.103 3 T HN 1.104 nan 8.240 nan 0.000 0.496 4 V N 0.491 120.406 119.914 0.001 0.000 2.882 4 V HA 0.787 4.906 4.120 -0.002 0.000 0.295 4 V C -0.439 175.642 176.094 -0.021 0.000 1.273 4 V CA 0.129 62.415 62.300 -0.024 0.000 0.949 4 V CB 1.656 33.448 31.823 -0.052 0.000 1.071 4 V HN 1.511 nan 8.190 nan 0.000 0.432 5 G N 5.306 114.095 108.800 -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 -0.612 44.483 45.100 -0.009 0.000 0.947 5 G HN 1.112 nan 8.290 nan 0.000 0.478 6 I N 0.874 121.421 120.570 -0.038 0.000 2.607 6 I HA 0.476 4.645 4.170 -0.002 0.000 0.290 6 I C -0.661 175.436 176.117 -0.033 0.000 1.129 6 I CA -0.479 60.774 61.300 -0.078 0.000 1.042 6 I CB 2.357 40.271 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 -0.954 173.808 174.700 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 69.842 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 0.398 177.284 176.870 0.027 0.000 0.934 8 L CA -1.334 53.557 54.840 0.086 0.000 0.865 8 L CB 1.138 43.259 42.059 0.103 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 0.406 176.994 176.600 -0.020 0.000 0.686 9 K CA 2.705 58.988 56.287 -0.008 0.000 1.053 9 K CB -1.013 31.479 32.500 -0.013 0.000 0.744 9 K HN 1.026 nan 8.250 nan 0.000 0.793 10 D N 0.249 120.636 120.400 -0.021 0.000 2.891 10 D HA 0.540 5.179 4.640 -0.002 0.000 0.332 10 D C -1.035 175.248 176.300 -0.028 0.000 1.369 10 D CA 0.739 54.720 54.000 -0.031 0.000 0.827 10 D CB 0.576 41.357 40.800 -0.030 0.000 1.141 10 D HN 0.509 nan 8.370 nan 0.000 0.464 11 A N -0.521 122.287 122.820 -0.021 0.000 2.586 11 A HA 0.624 4.942 4.320 -0.002 0.000 0.291 11 A C -1.769 175.811 177.584 -0.006 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 1.233 121.147 119.914 -0.001 0.000 2.709 12 V HA 0.805 4.923 4.120 -0.002 0.000 0.308 12 V C -1.467 174.619 176.094 -0.014 0.000 1.062 12 V CA -0.648 61.655 62.300 0.006 0.000 0.901 12 V CB 1.384 33.227 31.823 0.034 0.000 1.003 12 V HN 0.759 nan 8.190 nan 0.000 0.425 13 I N 7.111 127.669 120.570 -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 -0.477 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 2.565 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 1.908 20.886 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 -0.497 174.190 174.700 -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 70.370 68.868 -0.029 0.000 1.289 16 T HN 1.036 nan 8.240 nan 0.000 0.508 17 E N 0.535 120.730 120.200 -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 55.263 56.400 -0.009 0.000 0.968 17 E CB 0.567 30.270 29.700 0.004 0.000 1.290 17 E HN 0.887 nan 8.360 nan 0.000 0.505 18 R N -0.351 120.144 120.500 -0.008 0.000 2.579 18 R HA 0.295 4.634 4.340 -0.002 0.000 0.386 18 R C -0.590 175.714 176.300 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 30.399 30.300 -0.028 0.000 1.357 18 R HN 0.455 nan 8.270 nan 0.000 0.644 19 R N 1.531 122.040 120.500 0.015 0.000 2.254 19 R HA 0.354 4.693 4.340 -0.002 0.000 0.318 19 R C -0.777 175.539 176.300 0.027 0.000 1.031 19 R CA -0.455 55.658 56.100 0.021 0.000 0.905 19 R CB 1.831 32.142 30.300 0.017 0.000 1.050 19 R HN 0.145 nan 8.270 nan 0.000 0.456 20 V N 3.722 123.658 119.914 0.037 0.000 2.384 20 V HA 0.517 4.636 4.120 -0.002 0.000 0.287 20 V C -0.900 175.189 176.094 -0.009 0.000 1.020 20 V CA -0.088 62.236 62.300 0.040 0.000 0.850 20 V CB 1.607 33.480 31.823 0.084 0.000 0.987 20 V HN 0.959 nan 8.190 nan 0.000 0.436 21 T N 6.237 120.778 114.554 -0.021 0.000 2.930 21 T HA 0.560 4.909 4.350 -0.002 0.000 0.290 21 T C -0.577 174.090 174.700 -0.056 0.000 1.052 21 T CA -0.776 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 0.935 nan 8.240 nan 0.000 0.511 22 M N 3.722 123.277 119.600 -0.074 0.000 2.182 22 M HA 0.321 4.800 4.480 -0.002 0.000 0.285 22 M C -0.015 176.326 176.300 0.069 0.000 0.956 22 M CA 0.013 55.307 55.300 -0.011 0.000 0.878 22 M CB -0.769 31.805 32.600 -0.043 0.000 1.373 22 M HN 1.063 nan 8.290 nan 0.000 0.393 23 E N 0.678 120.912 120.200 0.056 0.000 3.010 23 E HA -0.311 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 1.868 58.307 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 0.903 nan 8.360 nan 0.000 0.517 24 N N 1.425 120.186 118.700 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 3.950 123.895 119.950 -0.009 0.000 2.509 25 F HA 0.295 4.820 4.527 -0.003 0.000 0.350 25 F C 0.428 176.209 175.800 -0.032 0.000 1.220 25 F CA -2.269 55.718 58.000 -0.022 0.000 1.151 25 F CB -0.163 38.821 39.000 -0.027 0.000 1.379 25 F HN -0.092 nan 8.300 nan 0.000 0.610 26 I N 8.645 129.309 120.570 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 0.527 38.539 38.000 0.020 0.000 1.444 26 I HN 0.859 nan 8.210 nan 0.000 0.557 27 M N 7.101 126.293 119.600 -0.681 0.000 2.435 27 M HA 0.062 4.541 4.480 -0.002 0.000 0.265 27 M C -0.431 175.393 176.300 -0.794 0.000 1.104 27 M CA 0.918 55.634 55.300 -0.973 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 0.722 119.695 119.070 -0.163 0.000 2.823 28 H HA 0.279 4.833 4.556 -0.002 0.000 0.332 28 H C -0.248 175.048 175.328 -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 1.606 122.050 120.400 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 57.108 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 1.958 40.450 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 -0.437 175.982 176.600 -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 2.471 122.647 120.400 -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 -0.337 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 1.281 122.127 121.223 -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 54.132 54.840 -0.367 0.000 0.819 34 L CB 0.439 42.407 42.059 -0.152 0.000 1.227 34 L HN -0.119 nan 8.230 nan 0.000 0.417 35 F N 2.531 122.527 119.950 0.076 0.000 2.565 35 F HA 0.493 5.019 4.527 -0.003 0.000 0.313 35 F C 0.053 175.810 175.800 -0.073 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 2.356 122.077 119.800 -0.131 0.000 2.299 36 Q HA 0.467 4.806 4.340 -0.002 0.000 0.246 36 Q C -0.230 175.636 176.000 -0.223 0.000 0.935 36 Q CA 0.023 55.454 55.803 -0.619 0.000 0.887 36 Q CB 1.201 29.288 28.738 -1.084 0.000 1.223 36 Q HN 0.934 nan 8.270 nan 0.000 0.439 37 I N 1.178 121.637 120.570 -0.184 0.000 4.557 37 I HA 0.293 4.462 4.170 -0.002 0.000 0.333 37 I C -1.228 174.831 176.117 -0.098 0.000 1.332 37 I CA 0.192 61.433 61.300 -0.100 0.000 1.240 37 I CB 0.865 38.838 38.000 -0.046 0.000 1.312 37 I HN 0.766 nan 8.210 nan 0.000 0.457 38 D N -1.282 119.046 120.400 -0.120 0.000 2.783 38 D HA 0.035 4.674 4.640 -0.002 0.000 0.253 38 D C 0.933 177.165 176.300 -0.114 0.000 1.206 38 D CA 0.523 54.468 54.000 -0.091 0.000 0.740 38 D CB 1.041 41.815 40.800 -0.044 0.000 1.313 38 D HN 0.065 nan 8.370 nan 0.000 0.427 39 T N -0.290 114.168 114.554 -0.160 0.000 2.701 39 T HA -0.285 4.063 4.350 -0.002 0.000 0.265 39 T C 1.172 175.652 174.700 -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 1.492 121.836 120.300 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 -0.951 57.216 58.100 0.113 0.000 1.151 40 Y CB 0.577 39.087 38.460 0.084 0.000 1.190 40 Y HN 0.392 nan 8.280 nan 0.000 0.574 41 T N -1.238 113.458 114.554 0.236 0.000 3.012 41 T HA 0.776 5.125 4.350 -0.002 0.000 0.330 41 T C -0.526 174.289 174.700 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 2.422 111.379 108.800 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 1.113 120.832 119.600 0.199 0.000 2.433 43 M HA 0.571 5.050 4.480 -0.002 0.000 0.290 43 M C -0.773 175.652 176.300 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 2.057 116.706 114.554 0.157 0.000 2.797 44 T HA 0.635 4.984 4.350 -0.002 0.000 0.279 44 T C -0.560 174.229 174.700 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 2.606 123.290 120.570 0.192 0.000 2.488 45 I HA 0.679 4.848 4.170 -0.002 0.000 0.299 45 I C 0.010 176.194 176.117 0.111 0.000 0.984 45 I CA -0.453 60.948 61.300 0.169 0.000 1.250 45 I CB 1.398 39.570 38.000 0.285 0.000 1.389 45 I HN 1.060 nan 8.210 nan 0.000 0.488 46 A N 4.371 127.242 122.820 0.084 0.000 2.512 46 A HA 0.752 5.071 4.320 -0.002 0.000 0.294 46 A C -0.406 177.213 177.584 0.058 0.000 1.054 46 A CA 0.252 52.329 52.037 0.068 0.000 0.756 46 A CB 0.983 20.021 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 -0.977 173.950 174.900 0.046 0.000 1.312 47 G CA -0.283 44.846 45.100 0.048 0.000 1.050 47 G HN 2.155 nan 8.290 nan 0.000 0.474 48 L N 1.971 123.219 121.223 0.043 0.000 2.597 48 L HA 0.409 4.748 4.340 -0.002 0.000 0.271 48 L C 2.188 179.080 176.870 0.036 0.000 1.157 48 L CA 0.859 55.720 54.840 0.036 0.000 0.928 48 L CB 0.384 42.461 42.059 0.029 0.000 1.216 48 L HN 1.587 nan 8.230 nan 0.000 0.481 49 V N 4.048 123.982 119.914 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 2.124 64.442 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 0.503 109.307 108.800 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 1.450 46.547 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 0.029 0.000 2.116 51 D HA -0.100 4.539 4.640 -0.002 0.000 0.193 51 D C 2.863 179.193 176.300 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 -0.115 0.000 1.198 52 A CA 2.214 54.235 52.037 -0.027 0.000 0.629 52 A CB -0.925 18.089 19.000 0.023 0.000 0.830 52 A HN 0.272 nan 8.150 nan 0.000 0.446 53 Q N -1.005 118.729 119.800 -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 1.892 57.582 55.803 -0.189 0.000 0.850 53 Q CB -0.623 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 0.539 120.316 119.914 -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 63.562 62.300 -0.390 0.000 1.070 54 V CB -0.289 31.326 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 2.574 179.264 176.870 -0.300 0.000 1.085 55 L CA 2.234 56.812 54.840 -0.436 0.000 0.755 55 L CB -0.724 41.117 42.059 -0.363 0.000 0.904 55 L HN 0.287 nan 8.230 nan 0.000 0.435 56 V N -0.515 119.216 119.914 -0.304 0.000 2.358 56 V HA -0.286 3.833 4.120 -0.002 0.000 0.246 56 V C 2.726 178.683 176.094 -0.228 0.000 1.047 56 V CA 1.626 63.740 62.300 -0.310 0.000 1.035 56 V CB -0.258 31.215 31.823 -0.583 0.000 0.658 56 V HN 0.486 nan 8.190 nan 0.000 0.452 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 2.283 178.633 176.300 0.084 0.000 1.137 57 R CA 2.161 58.215 56.100 -0.077 0.000 0.943 57 R CB -0.679 29.594 30.300 -0.045 0.000 0.846 57 R HN 0.517 nan 8.270 nan 0.000 0.431 58 Y N 0.563 120.798 120.300 -0.108 0.000 2.070 58 Y HA -0.232 4.316 4.550 -0.002 0.000 0.280 58 Y C 2.410 178.250 175.900 -0.099 0.000 1.148 58 Y CA 0.996 59.041 58.100 -0.093 0.000 1.125 58 Y CB -0.931 37.467 38.460 -0.103 0.000 0.975 58 Y HN -0.022 nan 8.280 nan 0.000 0.492 59 M N 0.337 119.972 119.600 0.058 0.000 2.089 59 M HA -0.251 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 1.658 56.943 55.300 -0.026 0.000 1.096 59 M CB -0.767 31.790 32.600 -0.071 0.000 1.330 59 M HN 0.147 nan 8.290 nan 0.000 0.403 60 K N -1.103 119.270 120.400 -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 32.038 32.500 -0.067 0.000 0.721 60 K HN 0.366 nan 8.250 nan 0.000 0.441 61 A N 1.050 123.864 122.820 -0.009 0.000 1.892 61 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 61 A C 2.031 179.610 177.584 -0.009 0.000 1.188 61 A CA 2.227 54.260 52.037 -0.008 0.000 0.631 61 A CB -0.745 18.253 19.000 -0.003 0.000 0.822 61 A HN 0.503 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 -0.178 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 1.275 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 0.892 122.101 121.223 -0.025 0.000 2.027 63 L HA -0.083 4.255 4.340 -0.002 0.000 0.206 63 L C 2.416 179.302 176.870 0.028 0.000 1.074 63 L CA 2.024 56.839 54.840 -0.042 0.000 0.745 63 L CB -0.931 41.082 42.059 -0.077 0.000 0.898 63 L HN 0.275 nan 8.230 nan 0.000 0.433 64 E N -0.573 119.636 120.200 0.014 0.000 2.058 64 E HA -0.273 4.076 4.350 -0.002 0.000 0.194 64 E C 2.264 178.894 176.600 0.050 0.000 0.997 64 E CA 1.256 57.670 56.400 0.023 0.000 0.801 64 E CB -0.160 29.540 29.700 -0.001 0.000 0.746 64 E HN 0.265 nan 8.360 nan 0.000 0.450 65 L N 0.403 121.654 121.223 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 0.046 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 0.484 120.768 120.300 -0.026 0.000 2.081 66 Y HA -0.344 4.204 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 2.463 60.550 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 2.187 58.401 56.100 0.191 0.000 0.952 67 R CB -0.518 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 0.986 122.232 121.223 0.037 0.000 2.046 68 L HA -0.157 4.181 4.340 -0.002 0.000 0.208 68 L C 2.427 179.281 176.870 -0.027 0.000 1.077 68 L CA 1.785 56.627 54.840 0.004 0.000 0.747 68 L CB -0.764 41.296 42.059 0.002 0.000 0.896 68 L HN 0.274 nan 8.230 nan 0.000 0.432 69 Q N -1.308 118.459 119.800 -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 0.790 56.535 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 -0.383 119.995 120.500 -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 -0.126 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 -0.621 119.855 120.500 -0.040 0.000 4.000 71 R HA -0.158 4.180 4.340 -0.002 0.000 0.348 71 R C -1.046 175.276 176.300 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 0.138 nan 8.270 nan 0.000 0.555 72 V N -0.472 119.483 119.914 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 2.313 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 3.474 122.280 118.700 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 2.834 122.391 119.600 -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 32.593 32.600 -0.843 0.000 1.723 74 M HN 0.317 nan 8.290 nan 0.000 0.461 75 P HA -0.020 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 -0.408 62.666 63.100 -0.044 0.000 0.772 75 P CB 0.435 32.118 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 -0.228 3.941 4.170 -0.002 0.000 0.243 76 I C 1.988 177.849 176.117 -0.426 0.000 1.085 76 I CA 1.875 63.101 61.300 -0.123 0.000 1.347 76 I CB -1.258 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 0.668 120.604 120.200 -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 1.087 57.149 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 0.569 123.225 122.820 -0.272 0.000 1.855 78 A HA -0.147 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 1.412 53.319 52.037 -0.217 0.000 0.613 78 A CB -1.026 17.858 19.000 -0.192 0.000 0.829 78 A HN 0.282 nan 8.150 nan 0.000 0.442 79 V N 0.002 119.744 119.914 -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 2.540 64.687 62.300 -0.255 0.000 1.038 79 V CB -0.940 30.756 31.823 -0.212 0.000 0.651 79 V HN 0.629 nan 8.190 nan 0.000 0.450 80 A N -0.722 121.855 122.820 -0.405 0.000 1.865 80 A HA -0.237 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 2.853 54.639 52.037 -0.420 0.000 0.623 80 A CB -1.388 17.084 19.000 -0.881 0.000 0.826 80 A HN 0.568 nan 8.150 nan 0.000 0.444 81 T N 0.165 114.564 114.554 -0.258 0.000 2.684 81 T HA -0.184 4.164 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 63.650 62.100 -0.153 0.000 1.148 81 T CB -0.485 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 0.991 122.137 121.223 -0.127 0.000 1.989 82 L HA -0.037 4.302 4.340 -0.002 0.000 0.211 82 L C 2.189 179.005 176.870 -0.090 0.000 1.071 82 L CA 1.612 56.394 54.840 -0.096 0.000 0.749 82 L CB -1.063 40.931 42.059 -0.108 0.000 0.890 82 L HN 0.130 nan 8.230 nan 0.000 0.431 83 L N -0.595 120.562 121.223 -0.110 0.000 2.012 83 L HA -0.214 4.124 4.340 -0.002 0.000 0.210 83 L C 2.867 179.687 176.870 -0.084 0.000 1.073 83 L CA 2.151 56.929 54.840 -0.103 0.000 0.748 83 L CB -1.398 40.595 42.059 -0.110 0.000 0.891 83 L HN 0.630 nan 8.230 nan 0.000 0.431 84 S N -0.493 115.160 115.700 -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 -0.200 119.383 119.600 -0.029 0.000 2.065 86 M HA -0.180 4.299 4.480 -0.002 0.000 0.259 86 M C 1.611 177.921 176.300 0.016 0.000 1.069 86 M CA 1.363 56.656 55.300 -0.013 0.000 1.110 86 M CB -0.257 32.310 32.600 -0.056 0.000 1.328 86 M HN 0.148 nan 8.290 nan 0.000 0.405 87 L N 0.412 121.627 121.223 -0.012 0.000 2.027 87 L HA -0.204 4.134 4.340 -0.002 0.000 0.206 87 L C 2.296 179.185 176.870 0.030 0.000 1.074 87 L CA 1.714 56.573 54.840 0.032 0.000 0.745 87 L CB -1.174 40.884 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 -0.257 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 1.235 54.260 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 0.470 nan 8.380 nan 0.000 0.424 89 Q N 0.102 119.893 119.800 -0.014 0.000 2.376 89 Q HA -0.093 4.246 4.340 -0.002 0.000 0.211 89 Q C 0.873 176.878 176.000 0.009 0.000 0.986 89 Q CA 0.818 56.619 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 0.588 120.516 119.914 0.023 0.000 2.909 90 V HA 0.053 4.172 4.120 -0.002 0.000 0.362 90 V C 0.998 177.087 176.094 -0.008 0.000 1.356 90 V CA -0.040 62.282 62.300 0.036 0.000 1.195 90 V CB 0.185 32.071 31.823 0.105 0.000 1.256 90 V HN 0.360 nan 8.190 nan 0.000 0.567 91 K N -0.771 119.563 120.400 -0.110 0.000 2.218 91 K HA -0.197 4.121 4.320 -0.002 0.000 0.205 91 K C 1.260 177.774 176.600 -0.144 0.000 1.046 91 K CA 2.096 58.274 56.287 -0.180 0.000 0.933 91 K CB -0.403 31.888 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 4.777 4.550 0.000 0.000 0.287 92 Y C 0.883 176.777 175.900 -0.011 0.000 1.158 92 Y CA 0.309 58.410 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 1.087 120.748 119.600 0.101 0.000 4.125 93 M HA 0.207 4.685 4.480 -0.002 0.000 0.476 93 M C -2.682 173.590 176.300 -0.046 0.000 1.980 93 M CA -1.235 54.077 55.300 0.020 0.000 0.547 93 M CB 1.322 33.923 32.600 0.002 0.000 1.434 93 M HN -0.203 nan 8.290 nan 0.000 0.548 94 P HA -0.067 nan 4.420 nan 0.000 0.269 94 P C -1.241 176.028 177.300 -0.050 0.000 1.211 94 P CA 0.412 63.516 63.100 0.005 0.000 0.781 94 P CB 0.526 32.248 31.700 0.037 0.000 0.877 95 Y N 0.988 121.284 120.300 -0.006 0.000 2.504 95 Y HA 0.219 4.768 4.550 -0.001 0.000 0.351 95 Y C 1.396 177.290 175.900 -0.010 0.000 0.988 95 Y CA -0.045 58.046 58.100 -0.015 0.000 1.239 95 Y CB 0.121 38.565 38.460 -0.028 0.000 1.128 95 Y HN 0.184 nan 8.280 nan 0.000 0.525 96 M N 4.771 124.422 119.600 0.085 0.000 2.760 96 M HA 0.208 4.686 4.480 -0.002 0.000 0.314 96 M C -0.697 175.647 176.300 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 2.575 122.535 119.914 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 2.238 122.065 119.800 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 1.839 30.603 28.738 0.044 0.000 1.255 98 Q HN 0.706 nan 8.270 nan 0.000 0.446 99 L N 3.503 124.750 121.223 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 53.761 54.840 0.045 0.000 0.815 99 L CB 1.607 43.677 42.059 0.018 0.000 1.268 99 L HN 0.485 nan 8.230 nan 0.000 0.428 100 L N 3.325 124.594 121.223 0.078 0.000 2.372 100 L HA 0.580 4.919 4.340 -0.002 0.000 0.274 100 L C -0.859 176.077 176.870 0.110 0.000 0.988 100 L CA -0.294 54.602 54.840 0.094 0.000 0.833 100 L CB 1.887 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 5.014 125.012 119.914 0.140 0.000 2.407 101 V HA 0.940 5.059 4.120 -0.002 0.000 0.291 101 V C -0.027 176.195 176.094 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 -1.192 107.739 108.800 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 1.451 122.117 120.570 0.160 0.000 2.529 104 I HA 0.408 4.577 4.170 -0.002 0.000 0.284 104 I C -0.435 175.703 176.117 0.035 0.000 1.088 104 I CA -0.874 60.466 61.300 0.067 0.000 1.062 104 I CB 1.543 39.536 38.000 -0.013 0.000 1.218 104 I HN 0.772 nan 8.210 nan 0.000 0.442 105 D N 3.590 124.041 120.400 0.085 0.000 3.016 105 D HA 0.028 4.666 4.640 -0.002 0.000 0.237 105 D C 1.309 177.610 176.300 0.002 0.000 1.275 105 D CA 0.621 54.656 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 -1.336 113.249 114.554 0.052 0.000 3.007 106 T HA 0.372 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 0.280 123.057 122.820 -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 -1.435 50.488 52.037 -0.190 0.000 0.660 107 A CB 0.534 19.415 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 -0.473 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 -0.893 118.219 119.070 0.071 0.000 3.046 109 H HA 0.562 5.117 4.556 -0.002 0.000 0.361 109 H C -1.474 173.901 175.328 0.079 0.000 1.235 109 H CA -0.613 55.480 56.048 0.074 0.000 1.146 109 H CB 1.933 31.875 29.762 0.300 0.000 1.859 109 H HN 0.164 nan 8.280 nan 0.000 0.548 110 V N 3.582 123.540 119.914 0.073 0.000 2.671 110 V HA 0.400 4.518 4.120 -0.002 0.000 0.292 110 V C -1.836 174.189 176.094 -0.115 0.000 1.115 110 V CA -0.474 61.869 62.300 0.071 0.000 0.918 110 V CB 0.675 32.506 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 0.729 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 41.279 39.000 -0.008 0.000 1.169 111 F HN 0.459 nan 8.300 nan 0.000 0.472 112 S N 3.866 119.665 115.700 0.166 0.000 2.437 112 S HA 0.752 5.221 4.470 -0.002 0.000 0.305 112 S C -1.049 173.612 174.600 0.103 0.000 1.109 112 S CA -0.607 57.654 58.200 0.103 0.000 1.099 112 S CB -0.002 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 4.567 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 0.699 nan 8.210 nan 0.000 0.429 114 D N 3.923 124.336 120.400 0.021 0.000 2.387 114 D HA 0.500 5.139 4.640 -0.002 0.000 0.255 114 D C 0.941 177.251 176.300 0.017 0.000 1.081 114 D CA -0.709 53.302 54.000 0.018 0.000 0.994 114 D CB 1.353 42.161 40.800 0.012 0.000 1.127 114 D HN 0.525 nan 8.370 nan 0.000 0.513 115 A N 0.233 123.069 122.820 0.026 0.000 2.272 115 A HA 0.177 4.496 4.320 -0.002 0.000 0.213 115 A C 1.657 179.256 177.584 0.026 0.000 1.183 115 A CA 1.266 53.328 52.037 0.041 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 -2.092 120.730 122.820 0.004 0.000 2.430 116 A HA 0.476 4.794 4.320 -0.002 0.000 0.243 116 A C 1.541 179.111 177.584 -0.025 0.000 1.254 116 A CA 0.882 52.906 52.037 -0.022 0.000 0.914 116 A CB -0.569 18.413 19.000 -0.030 0.000 0.998 116 A HN 1.765 nan 8.150 nan 0.000 0.515 117 G N -0.830 107.963 108.800 -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 1.400 nan 8.290 nan 0.000 0.515 118 G N -0.471 108.327 108.800 -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 1.173 nan 8.290 nan 0.000 0.500 119 S N 0.531 116.254 115.700 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 1.717 64.957 63.200 0.066 0.000 1.021 119 S HN 1.244 nan 8.310 nan 0.000 0.483 120 V N 4.759 124.761 119.914 0.147 0.000 2.711 120 V HA 0.552 4.670 4.120 -0.002 0.000 0.304 120 V C -0.792 175.282 176.094 -0.034 0.000 1.097 120 V CA -0.539 61.804 62.300 0.071 0.000 0.906 120 V CB 1.709 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 4.218 124.289 120.200 -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 -0.277 55.765 56.400 -0.597 0.000 0.852 121 E CB 1.487 30.600 29.700 -0.980 0.000 1.060 121 E HN 0.849 nan 8.360 nan 0.000 0.401 122 D N 1.728 121.953 120.400 -0.293 0.000 2.636 122 D HA 0.169 4.808 4.640 -0.002 0.000 0.275 122 D C 0.695 176.889 176.300 -0.176 0.000 1.130 122 D CA -0.609 53.265 54.000 -0.209 0.000 1.031 122 D CB 1.070 41.736 40.800 -0.224 0.000 1.451 122 D HN 0.382 nan 8.370 nan 0.000 0.505 123 I N -0.803 119.681 120.570 -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 -1.101 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 -0.920 119.239 120.300 -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 -1.113 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 1.365 124.101 122.820 -0.140 0.000 2.597 125 A HA 0.761 5.080 4.320 -0.002 0.000 0.292 125 A C -1.563 175.941 177.584 -0.133 0.000 1.057 125 A CA -0.145 51.783 52.037 -0.182 0.000 0.674 125 A CB 1.290 20.266 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 -0.132 0.000 2.648 126 S HA 0.911 5.380 4.470 -0.002 0.000 0.305 126 S C -0.519 174.169 174.600 0.145 0.000 1.094 126 S CA -0.039 58.152 58.200 -0.015 0.000 0.983 126 S CB 1.925 65.070 63.200 -0.092 0.000 1.101 126 S HN 1.284 nan 8.310 nan 0.000 0.514 127 T N 1.245 115.859 114.554 0.100 0.000 2.933 127 T HA 0.756 5.105 4.350 -0.002 0.000 0.305 127 T C -0.277 174.472 174.700 0.082 0.000 1.092 127 T CA 0.670 62.828 62.100 0.096 0.000 1.008 127 T CB 0.993 69.907 68.868 0.076 0.000 1.102 127 T HN 1.644 nan 8.240 nan 0.000 0.469 128 G N 1.394 110.238 108.800 0.074 0.000 2.462 128 G HA2 -0.013 3.945 3.960 -0.002 0.000 0.685 128 G HA3 -0.013 3.945 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 0.008 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 2.578 60.821 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 -0.215 108.671 108.800 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 45.621 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 4.346 4.470 -0.002 0.000 0.226 131 S C 0.200 174.913 174.600 0.189 0.000 1.044 131 S CA 1.707 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 1.000 178.269 177.300 -0.052 0.000 1.157 132 P CA 1.082 64.105 63.100 -0.129 0.000 0.874 132 P CB -0.149 31.290 31.700 -0.435 0.000 0.790 133 F N -0.612 119.402 119.950 0.108 0.000 2.091 133 F HA -0.171 4.354 4.527 -0.002 0.000 0.299 133 F C 2.464 178.311 175.800 0.078 0.000 1.103 133 F CA 1.271 59.317 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 -0.855 119.198 119.914 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 1.637 64.002 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 1.838 122.188 120.300 0.084 0.000 2.365 135 Y HA -0.062 4.487 4.550 -0.002 0.000 0.287 135 Y C 2.419 178.379 175.900 0.100 0.000 1.162 135 Y CA 1.772 59.934 58.100 0.104 0.000 1.260 135 Y CB -0.830 37.658 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 1.391 46.587 45.100 0.159 0.000 0.807 136 G HN 0.360 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 -0.530 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 0.595 121.811 121.223 -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 -1.214 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 -1.415 118.850 120.200 0.108 0.000 2.267 139 E HA -0.195 4.153 4.350 -0.002 0.000 0.197 139 E C 2.367 179.031 176.600 0.107 0.000 0.998 139 E CA 1.294 57.802 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 1.409 176.020 174.600 0.019 0.000 1.035 140 S CA 0.789 59.016 58.200 0.045 0.000 0.953 140 S CB 0.061 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 -0.780 119.024 119.800 0.007 0.000 2.140 141 Q HA 0.281 4.620 4.340 -0.002 0.000 0.227 141 Q C -0.937 175.042 176.000 -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 1.266 121.463 120.300 -0.170 0.000 2.359 142 Y HA 0.405 4.953 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 -0.166 57.794 58.100 -0.232 0.000 1.318 142 Y CB 1.161 39.323 38.460 -0.496 0.000 1.234 142 Y HN -0.161 nan 8.280 nan 0.000 0.522 143 S N 3.991 119.068 115.700 -1.038 0.000 2.614 143 S HA 0.298 4.767 4.470 -0.002 0.000 0.288 143 S C -0.002 174.028 174.600 -0.951 0.000 1.137 143 S CA -0.789 56.904 58.200 -0.844 0.000 0.992 143 S CB 0.822 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 3.401 123.167 120.200 -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 0.004 176.540 176.600 -0.106 0.000 1.035 145 K CA -0.126 56.091 56.287 -0.116 0.000 1.188 145 K CB 0.003 32.443 32.500 -0.101 0.000 0.894 145 K HN 0.186 nan 8.250 nan 0.000 0.497 146 M N 0.753 120.281 119.600 -0.120 0.000 2.283 146 M HA 0.091 4.569 4.480 -0.002 0.000 0.314 146 M C 0.717 176.990 176.300 -0.046 0.000 1.153 146 M CA -0.368 54.882 55.300 -0.083 0.000 1.084 146 M CB 1.172 33.719 32.600 -0.088 0.000 1.468 146 M HN 0.023 nan 8.290 nan 0.000 0.474 147 T N -1.878 112.654 114.554 -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 1.099 121.005 119.914 -0.014 0.000 2.546 148 V HA -0.163 3.955 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 64.735 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 -0.698 119.691 120.400 -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 1.399 55.388 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 0.168 120.356 120.200 -0.020 0.000 2.085 150 E HA -0.155 4.193 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 57.345 56.400 -0.022 0.000 0.801 150 E CB -0.234 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 1.283 110.078 108.800 -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 0.915 46.015 45.100 0.001 0.000 0.787 151 G HN 0.264 nan 8.290 nan 0.000 0.571 152 V N 1.137 121.038 119.914 -0.021 0.000 2.370 152 V HA -0.271 3.848 4.120 -0.002 0.000 0.252 152 V C 2.458 178.536 176.094 -0.026 0.000 1.068 152 V CA 3.155 65.439 62.300 -0.028 0.000 1.061 152 V CB -0.589 31.215 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 1.581 55.568 54.000 -0.021 0.000 0.829 153 D CB -0.378 40.410 40.800 -0.020 0.000 0.983 153 D HN 0.425 nan 8.370 nan 0.000 0.453 154 L N 0.690 121.900 121.223 -0.021 0.000 2.034 154 L HA -0.245 4.094 4.340 -0.002 0.000 0.217 154 L C 2.017 178.868 176.870 -0.031 0.000 1.077 154 L CA 1.626 56.452 54.840 -0.023 0.000 0.769 154 L CB -0.546 41.503 42.059 -0.017 0.000 0.890 154 L HN -0.004 nan 8.230 nan 0.000 0.435 155 V N -0.088 119.805 119.914 -0.035 0.000 2.255 155 V HA -0.344 3.775 4.120 -0.002 0.000 0.247 155 V C 2.517 178.593 176.094 -0.029 0.000 1.051 155 V CA 2.330 64.606 62.300 -0.041 0.000 1.018 155 V CB -0.568 31.230 31.823 -0.042 0.000 0.641 155 V HN 0.496 nan 8.190 nan 0.000 0.445 156 I N -0.400 120.155 120.570 -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 1.923 63.210 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 1.664 57.756 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 1.675 124.490 122.820 -0.009 0.000 1.849 158 A HA -0.212 4.107 4.320 -0.002 0.000 0.217 158 A C 2.249 179.844 177.584 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 0.231 nan 8.150 nan 0.000 0.447 159 I N -0.154 120.420 120.570 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 0.715 116.412 115.700 -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 1.472 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 1.912 53.928 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 -0.475 122.348 122.820 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 1.825 53.890 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 -0.720 119.658 120.400 -0.036 0.000 2.211 163 K HA -0.114 4.205 4.320 -0.002 0.000 0.203 163 K C 2.194 178.744 176.600 -0.084 0.000 1.050 163 K CA 1.166 57.430 56.287 -0.038 0.000 0.945 163 K CB -0.043 32.444 32.500 -0.022 0.000 0.732 163 K HN 0.457 nan 8.250 nan 0.000 0.451 164 Q N 0.141 119.859 119.800 -0.137 0.000 2.062 164 Q HA -0.042 4.297 4.340 -0.002 0.000 0.196 164 Q C 1.648 177.506 176.000 -0.237 0.000 0.967 164 Q CA 1.242 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 4.413 4.340 -0.002 0.000 0.208 165 R C -0.560 175.488 176.300 -0.420 0.000 0.914 165 R CA 0.158 55.846 56.100 -0.686 0.000 1.060 165 R CB 0.139 29.532 30.300 -1.512 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 4.694 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 -0.219 53.828 54.000 0.079 0.000 0.948 166 D CB 1.106 42.065 40.800 0.264 0.000 1.202 166 D HN -0.041 nan 8.370 nan 0.000 0.561 167 S N 2.257 117.982 115.700 0.043 0.000 2.465 167 S HA -0.154 4.315 4.470 -0.002 0.000 0.241 167 S C 1.832 176.458 174.600 0.043 0.000 1.000 167 S CA 0.756 58.976 58.200 0.033 0.000 0.964 167 S CB -0.139 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 0.591 123.446 122.820 0.058 0.000 2.208 168 A HA 0.426 4.745 4.320 -0.002 0.000 0.209 168 A C 1.063 178.676 177.584 0.049 0.000 1.161 168 A CA 0.069 52.138 52.037 0.054 0.000 0.782 168 A CB -0.116 18.922 19.000 0.063 0.000 0.816 168 A HN 0.447 nan 8.150 nan 0.000 0.477 169 S N -1.472 114.258 115.700 0.050 0.000 2.568 169 S HA 0.772 5.241 4.470 -0.002 0.000 0.302 169 S C 0.117 174.731 174.600 0.025 0.000 1.082 169 S CA -0.007 58.218 58.200 0.042 0.000 1.009 169 S CB 1.854 65.089 63.200 0.058 0.000 1.069 169 S HN 1.143 nan 8.310 nan 0.000 0.500 170 G N -0.392 108.418 108.800 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 -0.282 174.622 174.900 0.006 0.000 1.297 170 G CA 0.418 45.523 45.100 0.009 0.000 0.853 170 G HN 1.585 nan 8.290 nan 0.000 0.535 171 G N -1.229 107.573 108.800 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 0.182 175.080 174.900 -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 1.080 120.676 119.600 -0.006 0.000 2.246 172 M HA 0.533 5.012 4.480 -0.002 0.000 0.350 172 M C 0.600 176.891 176.300 -0.015 0.000 1.406 172 M CA -0.674 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 5.590 126.151 120.570 -0.016 0.000 2.472 173 I HA 0.409 4.578 4.170 -0.002 0.000 0.290 173 I C -1.370 174.732 176.117 -0.026 0.000 1.016 173 I CA -0.224 61.064 61.300 -0.020 0.000 1.348 173 I CB 0.842 38.832 38.000 -0.016 0.000 1.417 173 I HN 0.927 nan 8.210 nan 0.000 0.521 174 D N 6.510 126.890 120.400 -0.034 0.000 2.780 174 D HA 0.475 5.114 4.640 -0.002 0.000 0.242 174 D C -0.950 175.321 176.300 -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 -1.317 174.718 176.094 -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 1.101 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 -1.195 176.222 177.584 -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 4.881 124.638 119.914 -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 1.298 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 -0.842 175.299 176.117 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 40.015 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 4.720 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 70.940 68.868 0.019 0.000 1.103 179 T HN 0.816 nan 8.240 nan 0.000 0.486 180 R N 2.083 122.549 120.500 -0.057 0.000 2.120 180 R HA 0.018 4.356 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 2.069 58.053 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 0.378 120.788 120.400 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 -0.117 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 -0.965 119.501 120.400 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 0.733 41.574 40.800 0.068 0.000 0.969 182 D HN 0.427 nan 8.370 nan 0.000 0.509 183 G N 1.149 110.118 108.800 0.281 0.000 2.545 183 G HA2 -0.271 3.687 3.960 -0.002 0.000 0.216 183 G HA3 -0.271 3.687 3.960 -0.002 0.000 0.216 183 G C -0.927 174.127 174.900 0.256 0.000 1.314 183 G CA -0.528 44.783 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 7.841 127.668 119.914 -0.145 0.000 2.531 185 V HA 0.390 4.509 4.120 -0.002 0.000 0.301 185 V C -1.050 174.918 176.094 -0.210 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 4.463 124.220 119.800 -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 1.525 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 6.291 127.479 121.223 -0.060 0.000 2.456 187 L HA 0.198 4.537 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 0.896 178.190 177.300 -0.011 0.000 1.215 188 P CA 0.058 63.153 63.100 -0.009 0.000 0.763 188 P CB 0.633 32.329 31.700 -0.007 0.000 0.806 189 T N 2.848 117.397 114.554 -0.010 0.000 2.624 189 T HA -0.307 4.042 4.350 -0.002 0.000 0.266 189 T C 1.277 175.971 174.700 -0.010 0.000 1.050 189 T CA 2.629 64.722 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 1.619 55.615 54.000 -0.007 0.000 0.828 190 D CB -0.845 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 4.150 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 1.422 57.218 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 1.030 121.590 120.570 -0.016 0.000 2.113 192 I HA -0.318 3.850 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 0.423 120.615 120.200 -0.013 0.000 2.209 193 E HA -0.252 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 1.596 57.989 56.400 -0.011 0.000 0.819 193 E CB -0.397 29.297 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 1.255 59.449 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 1.776 57.867 56.100 -0.014 0.000 0.968 195 R CB -0.662 29.628 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 1.669 122.162 120.500 -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 2.321 58.416 56.100 -0.010 0.000 0.943 197 R CB -0.365 29.929 30.300 -0.008 0.000 0.850 197 R HN 0.274 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 2.005 178.599 176.600 -0.011 0.000 1.049 198 K CA 1.897 58.178 56.287 -0.010 0.000 0.927 198 K CB -0.279 32.215 32.500 -0.011 0.000 0.713 198 K HN 0.334 nan 8.250 nan 0.000 0.443 199 L N 0.112 121.328 121.223 -0.012 0.000 2.551 199 L HA 0.018 4.356 4.340 -0.002 0.000 0.228 199 L C 1.286 178.149 176.870 -0.011 0.000 1.153 199 L CA 0.722 55.554 54.840 -0.012 0.000 0.851 199 L CB -0.362 41.689 42.059 -0.013 0.000 0.959 199 L HN 0.705 nan 8.230 nan 0.000 0.451 200 G N -0.361 108.432 108.800 -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 0.104 174.997 174.900 -0.012 0.000 0.991 200 G CA -0.008 45.085 45.100 -0.011 0.000 0.689 200 G HN 0.109 nan 8.290 nan 0.000 0.522 201 L N -0.463 120.753 121.223 -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 4.683 4.170 -0.002 0.000 0.302 202 I C -1.352 174.756 176.117 -0.014 0.000 1.246 202 I CA -0.665 60.626 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