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 2hq8_1_B DATA FIRST_RESID 4 DATA SEQUENCE ITESERAYHL RKMKTRMQRV DVTGDGFISR EDYELIAVRI AKIAKLSAEK DATA SEQUENCE AEETRQEFLR VADQLGLAPG VRISVEEAAV NATDSLLKMK GEEKAMAVIQ DATA SEQUENCE SLIMYDCIDT DKDGYVSLPE FKAFLQAVGP DLTDDKAITC FNTLDFNKNG DATA SEQUENCE QISRDEFLVT VNDFLFGLEE TALANAFYGD LV 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.125 176.117 0.014 0.000 1.063 4 I CA 0.000 61.304 61.300 0.006 0.000 1.566 4 I CB 0.000 38.004 38.000 0.006 0.000 1.214 5 T N 2.813 117.376 114.554 0.015 0.000 0.561 5 T HA -0.115 4.240 4.350 0.009 0.000 0.771 5 T C 0.831 175.548 174.700 0.027 0.000 0.992 5 T CA 1.173 63.285 62.100 0.020 0.000 4.065 5 T CB -0.169 68.712 68.868 0.022 0.000 2.296 5 T HN 1.055 nan 8.240 nan 0.000 0.396 6 E N 2.118 122.333 120.200 0.025 0.000 2.106 6 E HA -0.084 4.271 4.350 0.009 0.000 0.192 6 E C 2.343 178.968 176.600 0.042 0.000 0.984 6 E CA 2.057 58.474 56.400 0.029 0.000 0.806 6 E CB -0.486 29.226 29.700 0.021 0.000 0.750 6 E HN 0.699 nan 8.360 nan 0.000 0.458 7 S N -0.130 115.595 115.700 0.042 0.000 2.356 7 S HA -0.192 4.283 4.470 0.009 0.000 0.223 7 S C 2.144 176.799 174.600 0.092 0.000 1.032 7 S CA 1.580 59.813 58.200 0.054 0.000 1.005 7 S CB -0.237 62.983 63.200 0.032 0.000 0.867 7 S HN 0.689 nan 8.310 nan 0.000 0.449 8 E N 0.390 120.642 120.200 0.087 0.000 2.077 8 E HA -0.125 4.231 4.350 0.009 0.000 0.193 8 E C 2.480 179.182 176.600 0.169 0.000 0.989 8 E CA 0.932 57.413 56.400 0.136 0.000 0.800 8 E CB -0.103 29.652 29.700 0.091 0.000 0.746 8 E HN 0.400 nan 8.360 nan 0.000 0.452 9 R N 0.418 120.979 120.500 0.102 0.000 2.081 9 R HA -0.115 4.230 4.340 0.009 0.000 0.235 9 R C 2.421 178.779 176.300 0.096 0.000 1.131 9 R CA 1.149 57.298 56.100 0.083 0.000 0.960 9 R CB -0.366 29.959 30.300 0.041 0.000 0.856 9 R HN 0.122 nan 8.270 nan 0.000 0.436 10 A N 0.657 123.531 122.820 0.090 0.000 1.883 10 A HA -0.239 4.087 4.320 0.009 0.000 0.217 10 A C 2.030 179.666 177.584 0.086 0.000 1.186 10 A CA 1.410 53.492 52.037 0.075 0.000 0.624 10 A CB -0.804 18.239 19.000 0.071 0.000 0.822 10 A HN 0.486 nan 8.150 nan 0.000 0.444 11 Y N -0.304 120.010 120.300 0.023 0.000 2.181 11 Y HA -0.256 4.300 4.550 0.009 0.000 0.288 11 Y C 2.455 178.342 175.900 -0.021 0.000 1.146 11 Y CA 2.262 60.364 58.100 0.004 0.000 1.164 11 Y CB -0.612 37.855 38.460 0.011 0.000 0.982 11 Y HN 0.563 nan 8.280 nan 0.000 0.515 12 H N -0.256 118.695 119.070 -0.198 0.000 2.353 12 H HA -0.149 4.412 4.556 0.009 0.000 0.300 12 H C 2.198 177.351 175.328 -0.291 0.000 1.090 12 H CA 1.792 57.655 56.048 -0.309 0.000 1.327 12 H CB -0.302 29.393 29.762 -0.112 0.000 1.383 12 H HN 0.474 nan 8.280 nan 0.000 0.508 13 L N 0.328 121.516 121.223 -0.058 0.000 2.042 13 L HA -0.061 4.285 4.340 0.009 0.000 0.210 13 L C 0.454 177.225 176.870 -0.165 0.000 1.076 13 L CA 1.570 56.365 54.840 -0.074 0.000 0.749 13 L CB -0.052 41.997 42.059 -0.016 0.000 0.893 13 L HN 0.214 nan 8.230 nan 0.000 0.432 14 R N -3.794 116.588 120.500 -0.197 0.000 0.000 14 R HA 0.290 4.635 4.340 0.009 0.000 0.000 14 R C -0.194 nan 176.300 nan 0.000 0.000 14 R CA -0.303 55.687 56.100 -0.183 0.000 0.000 14 R CB 0.642 30.857 30.300 -0.143 0.000 0.000 14 R HN -0.238 nan 8.270 nan 0.000 0.000 15 K N -0.778 119.336 120.400 -0.478 0.000 0.000 15 K HA 0.081 4.406 4.320 0.009 0.000 0.000 15 K C 1.213 177.627 176.600 -0.311 0.000 0.000 15 K CA -0.006 55.972 56.287 -0.514 0.000 0.000 15 K CB -0.075 31.774 32.500 -1.085 0.000 0.000 15 K HN 0.217 nan 8.250 nan 0.000 0.000 16 M N 2.149 121.531 119.600 -0.363 0.000 2.132 16 M HA -0.030 4.455 4.480 0.009 0.000 0.263 16 M C 1.795 178.028 176.300 -0.111 0.000 1.065 16 M CA 1.708 56.895 55.300 -0.189 0.000 1.122 16 M CB -0.856 31.655 32.600 -0.149 0.000 1.365 16 M HN 0.137 nan 8.290 nan 0.000 0.411 17 K N 0.048 120.382 120.400 -0.111 0.000 2.044 17 K HA -0.169 4.157 4.320 0.009 0.000 0.210 17 K C 2.027 178.575 176.600 -0.086 0.000 1.049 17 K CA 2.201 58.436 56.287 -0.087 0.000 0.927 17 K CB -0.524 31.932 32.500 -0.074 0.000 0.713 17 K HN 0.544 nan 8.250 nan 0.000 0.443 18 T N -0.486 114.028 114.554 -0.066 0.000 2.708 18 T HA -0.214 4.141 4.350 0.009 0.000 0.266 18 T C 2.005 176.608 174.700 -0.161 0.000 1.037 18 T CA 1.306 63.382 62.100 -0.040 0.000 1.146 18 T CB -0.291 68.618 68.868 0.068 0.000 0.865 18 T HN 0.250 nan 8.240 nan 0.000 0.435 19 R N 0.431 120.793 120.500 -0.230 0.000 2.082 19 R HA -0.088 4.258 4.340 0.009 0.000 0.234 19 R C 2.501 178.538 176.300 -0.438 0.000 1.136 19 R CA 1.886 57.592 56.100 -0.658 0.000 0.935 19 R CB -0.362 29.765 30.300 -0.289 0.000 0.842 19 R HN 0.273 nan 8.270 nan 0.000 0.430 20 M N 0.707 120.179 119.600 -0.213 0.000 2.175 20 M HA -0.132 4.354 4.480 0.009 0.000 0.264 20 M C 2.143 178.366 176.300 -0.128 0.000 1.063 20 M CA 1.618 56.837 55.300 -0.135 0.000 1.119 20 M CB -1.024 31.527 32.600 -0.083 0.000 1.377 20 M HN 0.300 nan 8.290 nan 0.000 0.415 21 Q N -0.468 119.255 119.800 -0.127 0.000 2.079 21 Q HA -0.158 4.187 4.340 0.009 0.000 0.200 21 Q C 2.260 178.197 176.000 -0.106 0.000 0.974 21 Q CA 1.208 56.951 55.803 -0.101 0.000 0.840 21 Q CB -0.136 28.554 28.738 -0.080 0.000 0.898 21 Q HN 0.285 nan 8.270 nan 0.000 0.430 22 R N 0.012 120.428 120.500 -0.140 0.000 2.081 22 R HA -0.089 4.257 4.340 0.009 0.000 0.235 22 R C 2.132 178.357 176.300 -0.123 0.000 1.131 22 R CA 0.886 56.916 56.100 -0.117 0.000 0.960 22 R CB -0.783 29.474 30.300 -0.071 0.000 0.856 22 R HN 0.098 nan 8.270 nan 0.000 0.436 23 V N 0.915 120.739 119.914 -0.150 0.000 2.490 23 V HA -0.174 3.952 4.120 0.009 0.000 0.250 23 V C 0.728 176.754 176.094 -0.113 0.000 1.061 23 V CA 1.545 63.761 62.300 -0.140 0.000 1.064 23 V CB -0.575 31.165 31.823 -0.138 0.000 0.670 23 V HN 0.300 nan 8.190 nan 0.000 0.461 24 D N 0.708 121.061 120.400 -0.079 0.000 2.600 24 D HA 0.046 4.692 4.640 0.009 0.000 0.226 24 D C 1.348 177.619 176.300 -0.048 0.000 1.119 24 D CA 0.387 54.363 54.000 -0.041 0.000 1.051 24 D CB 0.417 41.198 40.800 -0.031 0.000 1.106 24 D HN 0.263 nan 8.370 nan 0.000 0.491 25 V N 0.809 120.686 119.914 -0.062 0.000 2.626 25 V HA -0.147 3.978 4.120 0.009 0.000 0.252 25 V C 2.171 178.242 176.094 -0.039 0.000 1.067 25 V CA 1.797 64.057 62.300 -0.066 0.000 1.081 25 V CB -1.463 30.303 31.823 -0.095 0.000 0.686 25 V HN 0.536 nan 8.190 nan 0.000 0.468 26 T N -2.151 112.395 114.554 -0.014 0.000 3.035 26 T HA 0.205 4.561 4.350 0.009 0.000 0.268 26 T C 1.782 176.487 174.700 0.008 0.000 1.109 26 T CA 1.102 63.204 62.100 0.003 0.000 1.119 26 T CB -0.404 68.479 68.868 0.025 0.000 0.900 26 T HN 1.663 nan 8.240 nan 0.000 0.503 27 G N 2.637 111.439 108.800 0.004 0.000 2.153 27 G HA2 -0.281 3.684 3.960 0.009 0.000 0.252 27 G HA3 -0.281 3.684 3.960 0.009 0.000 0.252 27 G C 0.370 175.285 174.900 0.024 0.000 0.994 27 G CA 0.521 45.622 45.100 0.002 0.000 0.698 27 G HN 0.781 nan 8.290 nan 0.000 0.521 28 D N -0.483 119.955 120.400 0.064 0.000 2.339 28 D HA 0.354 5.000 4.640 0.009 0.000 0.217 28 D C 1.784 178.170 176.300 0.143 0.000 1.050 28 D CA 0.496 54.570 54.000 0.123 0.000 0.856 28 D CB -0.564 40.339 40.800 0.172 0.000 0.922 28 D HN 1.527 nan 8.370 nan 0.000 0.518 29 G N -0.581 108.224 108.800 0.009 0.000 2.159 29 G HA2 -0.248 3.717 3.960 0.009 0.000 0.256 29 G HA3 -0.248 3.717 3.960 0.009 0.000 0.256 29 G C -0.151 174.470 174.900 -0.466 0.000 0.977 29 G CA 0.239 45.221 45.100 -0.195 0.000 0.652 29 G HN 0.349 nan 8.290 nan 0.000 0.531 30 F N -0.464 119.489 119.950 0.005 0.000 2.577 30 F HA 0.744 5.276 4.527 0.009 0.000 0.318 30 F C 0.511 176.327 175.800 0.027 0.000 1.065 30 F CA -1.248 56.762 58.000 0.016 0.000 0.929 30 F CB 1.582 40.594 39.000 0.020 0.000 1.237 30 F HN -0.067 nan 8.300 nan 0.000 0.468 31 I N 2.105 122.816 120.570 0.234 0.000 2.336 31 I HA 0.501 4.677 4.170 0.009 0.000 0.292 31 I C -0.269 175.985 176.117 0.227 0.000 0.991 31 I CA 0.037 61.458 61.300 0.201 0.000 1.227 31 I CB 1.249 39.351 38.000 0.171 0.000 1.366 31 I HN 0.677 nan 8.210 nan 0.000 0.466 32 S N 5.146 120.980 115.700 0.223 0.000 2.656 32 S HA 0.423 4.898 4.470 0.009 0.000 0.273 32 S C 0.672 175.407 174.600 0.225 0.000 1.168 32 S CA -1.051 57.252 58.200 0.172 0.000 0.817 32 S CB 1.511 64.775 63.200 0.107 0.000 1.146 32 S HN 0.743 nan 8.310 nan 0.000 0.475 33 R N 0.428 121.010 120.500 0.138 0.000 2.159 33 R HA -0.067 4.279 4.340 0.009 0.000 0.237 33 R C 1.008 177.420 176.300 0.187 0.000 1.131 33 R CA 1.857 58.043 56.100 0.144 0.000 0.982 33 R CB -0.807 29.521 30.300 0.048 0.000 0.868 33 R HN 0.645 nan 8.270 nan 0.000 0.453 34 E N 1.389 121.667 120.200 0.128 0.000 2.160 34 E HA -0.172 4.184 4.350 0.009 0.000 0.195 34 E C 1.542 178.201 176.600 0.100 0.000 0.991 34 E CA 1.731 58.188 56.400 0.094 0.000 0.810 34 E CB -0.179 29.558 29.700 0.061 0.000 0.742 34 E HN 0.441 nan 8.360 nan 0.000 0.466 35 D N -0.558 119.923 120.400 0.135 0.000 2.097 35 D HA -0.152 4.493 4.640 0.009 0.000 0.197 35 D C 1.811 178.128 176.300 0.028 0.000 0.984 35 D CA 1.026 55.061 54.000 0.058 0.000 0.826 35 D CB -0.309 40.511 40.800 0.035 0.000 0.973 35 D HN 0.276 nan 8.370 nan 0.000 0.460 36 Y N 1.551 121.901 120.300 0.085 0.000 2.165 36 Y HA -0.164 4.391 4.550 0.008 0.000 0.286 36 Y C 2.534 178.456 175.900 0.037 0.000 1.155 36 Y CA 1.263 59.457 58.100 0.156 0.000 1.164 36 Y CB -0.323 38.272 38.460 0.225 0.000 0.978 36 Y HN 0.033 nan 8.280 nan 0.000 0.513 37 E N -0.083 120.222 120.200 0.175 0.000 2.077 37 E HA -0.234 4.121 4.350 0.009 0.000 0.193 37 E C 2.096 178.662 176.600 -0.057 0.000 0.989 37 E CA 1.156 57.589 56.400 0.055 0.000 0.800 37 E CB -0.286 29.451 29.700 0.061 0.000 0.746 37 E HN 0.325 nan 8.360 nan 0.000 0.452 38 L N 1.141 122.331 121.223 -0.054 0.000 2.056 38 L HA -0.122 4.223 4.340 0.009 0.000 0.207 38 L C 2.102 178.868 176.870 -0.174 0.000 1.078 38 L CA 1.470 56.255 54.840 -0.092 0.000 0.749 38 L CB -0.458 41.562 42.059 -0.065 0.000 0.901 38 L HN 0.256 nan 8.230 nan 0.000 0.433 39 I N -0.416 120.014 120.570 -0.234 0.000 2.151 39 I HA -0.360 3.816 4.170 0.009 0.000 0.243 39 I C 2.587 178.369 176.117 -0.559 0.000 1.080 39 I CA 1.370 62.456 61.300 -0.356 0.000 1.339 39 I CB -0.715 37.080 38.000 -0.342 0.000 1.039 39 I HN 0.359 nan 8.210 nan 0.000 0.409 40 A N 0.360 122.715 122.820 -0.775 0.000 1.908 40 A HA -0.161 4.165 4.320 0.009 0.000 0.218 40 A C 2.442 179.857 177.584 -0.281 0.000 1.181 40 A CA 1.903 53.525 52.037 -0.693 0.000 0.627 40 A CB -0.995 17.728 19.000 -0.461 0.000 0.818 40 A HN 0.250 nan 8.150 nan 0.000 0.445 41 V N -0.062 119.737 119.914 -0.191 0.000 2.295 41 V HA -0.282 3.843 4.120 0.009 0.000 0.246 41 V C 2.648 178.679 176.094 -0.106 0.000 1.049 41 V CA 2.295 64.529 62.300 -0.110 0.000 1.024 41 V CB -0.839 30.938 31.823 -0.077 0.000 0.648 41 V HN 0.534 nan 8.190 nan 0.000 0.447 42 R N -0.294 120.127 120.500 -0.132 0.000 2.083 42 R HA -0.135 4.211 4.340 0.009 0.000 0.237 42 R C 2.270 178.508 176.300 -0.103 0.000 1.137 42 R CA 1.890 57.921 56.100 -0.114 0.000 0.951 42 R CB -0.488 29.733 30.300 -0.131 0.000 0.851 42 R HN 0.430 nan 8.270 nan 0.000 0.434 43 I N 0.579 121.073 120.570 -0.127 0.000 2.163 43 I HA -0.294 3.882 4.170 0.009 0.000 0.243 43 I C 2.645 178.737 176.117 -0.041 0.000 1.085 43 I CA 1.326 62.584 61.300 -0.069 0.000 1.347 43 I CB -0.490 37.483 38.000 -0.044 0.000 1.044 43 I HN 0.238 nan 8.210 nan 0.000 0.408 44 A N 1.103 123.893 122.820 -0.050 0.000 1.908 44 A HA -0.293 4.032 4.320 0.009 0.000 0.218 44 A C 2.622 180.192 177.584 -0.022 0.000 1.181 44 A CA 2.777 54.800 52.037 -0.023 0.000 0.627 44 A CB -0.969 18.017 19.000 -0.023 0.000 0.818 44 A HN 0.402 nan 8.150 nan 0.000 0.445 45 K N -0.698 119.681 120.400 -0.034 0.000 2.002 45 K HA -0.060 4.265 4.320 0.009 0.000 0.209 45 K C 2.084 178.669 176.600 -0.026 0.000 1.048 45 K CA 1.900 58.169 56.287 -0.030 0.000 0.930 45 K CB -1.579 30.899 32.500 -0.037 0.000 0.714 45 K HN 0.407 nan 8.250 nan 0.000 0.438 46 I N 1.012 121.563 120.570 -0.032 0.000 2.208 46 I HA -0.120 4.055 4.170 0.009 0.000 0.245 46 I C 2.945 179.052 176.117 -0.016 0.000 1.097 46 I CA 1.145 62.429 61.300 -0.027 0.000 1.363 46 I CB -1.119 36.859 38.000 -0.035 0.000 1.051 46 I HN 0.664 nan 8.210 nan 0.000 0.413 47 A N -1.411 121.403 122.820 -0.009 0.000 2.206 47 A HA -0.017 4.308 4.320 0.009 0.000 0.211 47 A C 1.272 178.856 177.584 -0.001 0.000 1.158 47 A CA 0.340 52.377 52.037 0.000 0.000 0.761 47 A CB -0.532 18.476 19.000 0.013 0.000 0.801 47 A HN 0.656 nan 8.150 nan 0.000 0.473 48 K N -0.890 119.507 120.400 -0.005 0.000 3.096 48 K HA -0.157 4.168 4.320 0.009 0.000 0.266 48 K C -0.698 175.902 176.600 0.000 0.000 1.043 48 K CA 0.393 56.677 56.287 -0.004 0.000 0.758 48 K CB -1.946 30.551 32.500 -0.005 0.000 1.260 48 K HN 0.564 nan 8.250 nan 0.000 0.481 49 L N 1.289 122.513 121.223 0.003 0.000 2.426 49 L HA 0.070 4.415 4.340 0.009 0.000 0.271 49 L C 1.414 178.288 176.870 0.006 0.000 1.169 49 L CA -0.127 54.718 54.840 0.008 0.000 0.836 49 L CB 0.730 42.797 42.059 0.014 0.000 1.112 49 L HN 0.342 nan 8.230 nan 0.000 0.465 50 S N 1.900 117.605 115.700 0.008 0.000 2.549 50 S HA -0.031 4.444 4.470 0.009 0.000 0.278 50 S C 1.268 175.873 174.600 0.008 0.000 1.344 50 S CA -0.050 58.154 58.200 0.007 0.000 1.025 50 S CB 0.887 64.092 63.200 0.009 0.000 0.851 50 S HN 0.733 nan 8.310 nan 0.000 0.530 51 A N 2.114 124.938 122.820 0.006 0.000 1.948 51 A HA 0.003 4.328 4.320 0.009 0.000 0.220 51 A C 2.453 180.043 177.584 0.010 0.000 1.177 51 A CA 2.286 54.327 52.037 0.007 0.000 0.636 51 A CB -2.075 16.928 19.000 0.005 0.000 0.815 51 A HN 1.278 nan 8.150 nan 0.000 0.449 52 E N -0.284 119.922 120.200 0.011 0.000 2.017 52 E HA -0.206 4.149 4.350 0.009 0.000 0.193 52 E C 2.131 178.743 176.600 0.019 0.000 0.997 52 E CA 2.030 58.439 56.400 0.014 0.000 0.804 52 E CB -0.809 28.898 29.700 0.012 0.000 0.757 52 E HN 0.540 nan 8.360 nan 0.000 0.448 53 K N -0.413 119.999 120.400 0.020 0.000 2.217 53 K HA 0.326 4.652 4.320 0.009 0.000 0.202 53 K C 2.567 179.187 176.600 0.034 0.000 1.051 53 K CA 0.798 57.100 56.287 0.027 0.000 0.952 53 K CB -0.501 32.014 32.500 0.025 0.000 0.736 53 K HN 0.652 nan 8.250 nan 0.000 0.453 54 A N 1.217 124.052 122.820 0.025 0.000 1.908 54 A HA -0.225 4.100 4.320 0.009 0.000 0.218 54 A C 2.264 179.867 177.584 0.032 0.000 1.181 54 A CA 2.086 54.136 52.037 0.023 0.000 0.627 54 A CB -0.501 18.505 19.000 0.009 0.000 0.818 54 A HN 0.467 nan 8.150 nan 0.000 0.445 55 E N 0.172 120.390 120.200 0.029 0.000 2.107 55 E HA -0.127 4.228 4.350 0.009 0.000 0.191 55 E C 1.853 178.481 176.600 0.048 0.000 0.982 55 E CA 1.536 57.957 56.400 0.034 0.000 0.809 55 E CB -0.275 29.439 29.700 0.025 0.000 0.756 55 E HN 0.706 nan 8.360 nan 0.000 0.459 56 E N -0.713 119.515 120.200 0.047 0.000 2.077 56 E HA -0.145 4.211 4.350 0.009 0.000 0.193 56 E C 1.926 178.577 176.600 0.085 0.000 0.989 56 E CA 1.634 58.065 56.400 0.052 0.000 0.800 56 E CB -0.081 29.643 29.700 0.039 0.000 0.746 56 E HN 0.248 nan 8.360 nan 0.000 0.452 57 T N 0.527 115.145 114.554 0.106 0.000 2.777 57 T HA -0.144 4.212 4.350 0.009 0.000 0.266 57 T C 1.811 176.674 174.700 0.272 0.000 1.040 57 T CA 1.020 63.236 62.100 0.195 0.000 1.141 57 T CB -0.128 68.847 68.868 0.180 0.000 0.868 57 T HN 0.110 nan 8.240 nan 0.000 0.444 58 R N 0.710 121.301 120.500 0.152 0.000 2.083 58 R HA -0.135 4.210 4.340 0.009 0.000 0.237 58 R C 2.531 178.933 176.300 0.170 0.000 1.137 58 R CA 1.359 57.541 56.100 0.135 0.000 0.951 58 R CB -0.111 30.226 30.300 0.062 0.000 0.851 58 R HN 0.295 nan 8.270 nan 0.000 0.434 59 Q N 0.341 120.214 119.800 0.121 0.000 2.124 59 Q HA -0.189 4.156 4.340 0.009 0.000 0.202 59 Q C 1.882 177.942 176.000 0.101 0.000 0.977 59 Q CA 1.638 57.496 55.803 0.093 0.000 0.850 59 Q CB -0.076 28.696 28.738 0.057 0.000 0.901 59 Q HN 0.537 nan 8.270 nan 0.000 0.429 60 E N -0.415 119.857 120.200 0.119 0.000 2.072 60 E HA -0.114 4.242 4.350 0.009 0.000 0.191 60 E C 1.795 178.419 176.600 0.041 0.000 0.985 60 E CA 0.618 57.047 56.400 0.050 0.000 0.801 60 E CB -0.120 29.585 29.700 0.008 0.000 0.750 60 E HN 0.239 nan 8.360 nan 0.000 0.452 61 F N 0.674 120.669 119.950 0.074 0.000 2.171 61 F HA -0.170 4.363 4.527 0.009 0.000 0.300 61 F C 2.037 177.903 175.800 0.110 0.000 1.090 61 F CA 0.946 59.032 58.000 0.143 0.000 1.293 61 F CB -0.056 39.049 39.000 0.174 0.000 1.013 61 F HN -0.002 nan 8.300 nan 0.000 0.486 62 L N -0.824 120.541 121.223 0.236 0.000 2.156 62 L HA -0.140 4.206 4.340 0.009 0.000 0.208 62 L C 2.469 179.345 176.870 0.010 0.000 1.095 62 L CA 0.861 55.763 54.840 0.104 0.000 0.770 62 L CB -0.457 41.655 42.059 0.088 0.000 0.914 62 L HN 0.002 nan 8.230 nan 0.000 0.439 63 R N -0.148 120.360 120.500 0.013 0.000 2.096 63 R HA -0.129 4.217 4.340 0.009 0.000 0.235 63 R C 2.177 178.438 176.300 -0.065 0.000 1.127 63 R CA 1.211 57.297 56.100 -0.025 0.000 0.968 63 R CB -0.194 30.096 30.300 -0.017 0.000 0.861 63 R HN 0.095 nan 8.270 nan 0.000 0.440 64 V N 0.798 120.666 119.914 -0.078 0.000 2.295 64 V HA -0.246 3.879 4.120 0.009 0.000 0.246 64 V C 2.408 178.338 176.094 -0.272 0.000 1.049 64 V CA 1.937 64.164 62.300 -0.121 0.000 1.024 64 V CB -0.906 30.878 31.823 -0.065 0.000 0.648 64 V HN 0.550 nan 8.190 nan 0.000 0.447 65 A N 0.163 122.712 122.820 -0.451 0.000 1.892 65 A HA -0.316 4.009 4.320 0.009 0.000 0.218 65 A C 1.982 179.413 177.584 -0.256 0.000 1.188 65 A CA 2.342 54.029 52.037 -0.585 0.000 0.631 65 A CB -0.790 17.939 19.000 -0.451 0.000 0.822 65 A HN 0.553 nan 8.150 nan 0.000 0.447 66 D N -0.522 119.789 120.400 -0.149 0.000 2.123 66 D HA -0.163 4.482 4.640 0.009 0.000 0.196 66 D C 2.175 178.431 176.300 -0.074 0.000 0.992 66 D CA 1.551 55.500 54.000 -0.085 0.000 0.833 66 D CB -0.488 40.281 40.800 -0.052 0.000 0.954 66 D HN 0.654 nan 8.370 nan 0.000 0.455 67 Q N -0.264 119.489 119.800 -0.078 0.000 2.170 67 Q HA -0.050 4.296 4.340 0.009 0.000 0.203 67 Q C 2.133 178.103 176.000 -0.049 0.000 0.976 67 Q CA 0.621 56.392 55.803 -0.054 0.000 0.858 67 Q CB -0.034 28.675 28.738 -0.047 0.000 0.907 67 Q HN 0.329 nan 8.270 nan 0.000 0.433 68 L N -0.866 120.309 121.223 -0.081 0.000 2.554 68 L HA 0.081 4.426 4.340 0.009 0.000 0.226 68 L C 1.094 177.940 176.870 -0.040 0.000 1.137 68 L CA 0.407 55.212 54.840 -0.057 0.000 0.863 68 L CB -0.058 41.947 42.059 -0.091 0.000 0.985 68 L HN 0.417 nan 8.230 nan 0.000 0.451 69 G N 0.502 109.273 108.800 -0.048 0.000 2.147 69 G HA2 -0.283 3.682 3.960 0.009 0.000 0.244 69 G HA3 -0.283 3.682 3.960 0.009 0.000 0.244 69 G C 0.304 175.187 174.900 -0.029 0.000 1.005 69 G CA -0.230 44.853 45.100 -0.029 0.000 0.713 69 G HN 0.276 nan 8.290 nan 0.000 0.515 70 L N 1.076 122.264 121.223 -0.057 0.000 2.533 70 L HA 0.521 4.866 4.340 0.009 0.000 0.239 70 L C 1.486 178.334 176.870 -0.037 0.000 1.376 70 L CA 0.060 54.873 54.840 -0.045 0.000 1.240 70 L CB -0.359 41.655 42.059 -0.075 0.000 1.487 70 L HN 0.452 nan 8.230 nan 0.000 0.419 71 A N 1.757 124.563 122.820 -0.023 0.000 2.366 71 A HA 0.443 4.769 4.320 0.009 0.000 0.250 71 A C -2.175 175.403 177.584 -0.010 0.000 1.099 71 A CA -1.043 50.984 52.037 -0.017 0.000 0.794 71 A CB -0.248 18.743 19.000 -0.014 0.000 1.056 71 A HN 0.228 nan 8.150 nan 0.000 0.499 72 P HA 0.238 nan 4.420 nan 0.000 0.266 72 P C 0.941 178.233 177.300 -0.014 0.000 1.195 72 P CA 1.772 64.868 63.100 -0.007 0.000 0.768 72 P CB 0.471 32.168 31.700 -0.005 0.000 0.838 73 G N 1.141 109.929 108.800 -0.020 0.000 2.196 73 G HA2 -0.236 3.730 3.960 0.009 0.000 0.268 73 G HA3 -0.236 3.730 3.960 0.009 0.000 0.268 73 G C 0.091 174.967 174.900 -0.039 0.000 0.975 73 G CA 0.076 45.154 45.100 -0.037 0.000 0.648 73 G HN 0.531 nan 8.290 nan 0.000 0.538 74 V N 1.981 121.883 119.914 -0.020 0.000 2.407 74 V HA 0.762 4.887 4.120 0.009 0.000 0.278 74 V C 0.643 176.741 176.094 0.007 0.000 1.037 74 V CA 0.123 62.417 62.300 -0.010 0.000 0.900 74 V CB 1.260 33.082 31.823 -0.001 0.000 0.983 74 V HN 0.773 nan 8.190 nan 0.000 0.459 75 R N 4.567 125.076 120.500 0.015 0.000 2.764 75 R HA 0.816 5.162 4.340 0.009 0.000 0.270 75 R C -1.753 174.643 176.300 0.161 0.000 1.014 75 R CA -0.898 55.249 56.100 0.079 0.000 0.904 75 R CB 2.431 32.735 30.300 0.006 0.000 1.236 75 R HN 0.594 nan 8.270 nan 0.000 0.466 76 I N 1.418 122.143 120.570 0.258 0.000 2.686 76 I HA 0.283 4.458 4.170 0.009 0.000 0.295 76 I C -0.326 175.964 176.117 0.288 0.000 1.114 76 I CA -0.691 60.757 61.300 0.247 0.000 1.038 76 I CB 2.615 40.694 38.000 0.133 0.000 1.238 76 I HN 1.005 nan 8.210 nan 0.000 0.420 77 S N 4.940 120.718 115.700 0.131 0.000 2.579 77 S HA 0.119 4.594 4.470 0.009 0.000 0.275 77 S C 1.084 175.579 174.600 -0.174 0.000 1.345 77 S CA -0.624 57.372 58.200 -0.339 0.000 1.031 77 S CB 1.615 64.538 63.200 -0.462 0.000 0.892 77 S HN 0.514 nan 8.310 nan 0.000 0.529 78 V N 2.072 121.848 119.914 -0.230 0.000 2.332 78 V HA -0.184 3.941 4.120 0.009 0.000 0.248 78 V C 2.761 178.789 176.094 -0.109 0.000 1.055 78 V CA 2.445 64.667 62.300 -0.129 0.000 1.038 78 V CB -1.193 30.548 31.823 -0.136 0.000 0.651 78 V HN 1.058 nan 8.190 nan 0.000 0.450 79 E N 0.227 120.344 120.200 -0.138 0.000 2.031 79 E HA -0.282 4.074 4.350 0.009 0.000 0.193 79 E C 2.296 178.859 176.600 -0.061 0.000 0.994 79 E CA 1.770 58.113 56.400 -0.095 0.000 0.800 79 E CB -0.143 29.494 29.700 -0.104 0.000 0.752 79 E HN 0.857 nan 8.360 nan 0.000 0.447 80 E N 0.359 120.525 120.200 -0.057 0.000 2.072 80 E HA -0.171 4.184 4.350 0.009 0.000 0.190 80 E C 2.018 178.619 176.600 0.001 0.000 0.982 80 E CA 0.926 57.315 56.400 -0.019 0.000 0.803 80 E CB -0.424 29.277 29.700 0.001 0.000 0.755 80 E HN 0.240 nan 8.360 nan 0.000 0.453 81 A N 2.293 125.118 122.820 0.008 0.000 1.762 81 A HA -0.406 3.919 4.320 0.009 0.000 0.285 81 A C 2.624 180.210 177.584 0.004 0.000 2.926 81 A CA 3.805 55.849 52.037 0.012 0.000 0.873 81 A CB -1.765 17.244 19.000 0.015 0.000 0.820 81 A HN 0.661 nan 8.150 nan 0.000 0.524 82 A N -1.252 121.557 122.820 -0.018 0.000 1.898 82 A HA 0.097 4.423 4.320 0.009 0.000 0.216 82 A C 2.467 180.048 177.584 -0.005 0.000 1.181 82 A CA 2.924 54.947 52.037 -0.024 0.000 0.620 82 A CB -1.313 17.658 19.000 -0.047 0.000 0.819 82 A HN 1.664 nan 8.150 nan 0.000 0.442 83 V N -0.742 119.170 119.914 -0.003 0.000 2.358 83 V HA -0.231 3.894 4.120 0.009 0.000 0.246 83 V C 1.863 177.968 176.094 0.019 0.000 1.047 83 V CA 2.566 64.871 62.300 0.008 0.000 1.035 83 V CB -1.196 30.629 31.823 0.003 0.000 0.658 83 V HN 0.450 nan 8.190 nan 0.000 0.452 84 N N 1.766 120.479 118.700 0.021 0.000 2.104 84 N HA -0.070 4.676 4.740 0.009 0.000 0.190 84 N C 1.995 177.528 175.510 0.039 0.000 1.024 84 N CA 2.164 55.232 53.050 0.029 0.000 0.853 84 N CB -0.875 37.632 38.487 0.032 0.000 1.008 84 N HN 0.681 nan 8.380 nan 0.000 0.424 85 A N -0.068 122.778 122.820 0.042 0.000 1.877 85 A HA -0.175 4.151 4.320 0.009 0.000 0.216 85 A C 2.427 180.065 177.584 0.089 0.000 1.186 85 A CA 2.322 54.395 52.037 0.059 0.000 0.620 85 A CB -1.284 17.743 19.000 0.045 0.000 0.822 85 A HN 0.370 nan 8.150 nan 0.000 0.443 86 T N -0.979 113.634 114.554 0.097 0.000 2.777 86 T HA -0.126 4.229 4.350 0.009 0.000 0.266 86 T C 1.603 176.302 174.700 -0.002 0.000 1.040 86 T CA 1.772 63.952 62.100 0.133 0.000 1.141 86 T CB -0.532 68.450 68.868 0.190 0.000 0.868 86 T HN 0.431 nan 8.240 nan 0.000 0.444 87 D N 0.951 121.360 120.400 0.015 0.000 2.097 87 D HA -0.078 4.567 4.640 0.009 0.000 0.195 87 D C 2.580 178.885 176.300 0.009 0.000 0.989 87 D CA 1.794 55.796 54.000 0.003 0.000 0.827 87 D CB -0.515 40.293 40.800 0.013 0.000 0.966 87 D HN 0.602 nan 8.370 nan 0.000 0.456 88 S N 0.065 115.784 115.700 0.032 0.000 2.371 88 S HA -0.042 4.433 4.470 0.009 0.000 0.224 88 S C 2.279 176.929 174.600 0.082 0.000 1.029 88 S CA 0.420 58.650 58.200 0.051 0.000 0.978 88 S CB -0.647 62.589 63.200 0.059 0.000 0.833 88 S HN 0.198 nan 8.310 nan 0.000 0.466 89 L N 0.258 121.537 121.223 0.093 0.000 2.093 89 L HA 0.045 4.390 4.340 0.009 0.000 0.208 89 L C 2.095 179.078 176.870 0.189 0.000 1.085 89 L CA 0.587 55.547 54.840 0.201 0.000 0.755 89 L CB -0.474 41.637 42.059 0.087 0.000 0.904 89 L HN 0.292 nan 8.230 nan 0.000 0.435 90 L N -0.411 120.798 121.223 -0.023 0.000 2.552 90 L HA -0.087 4.258 4.340 0.009 0.000 0.227 90 L C 2.338 179.203 176.870 -0.008 0.000 1.146 90 L CA 1.208 56.009 54.840 -0.064 0.000 0.858 90 L CB -0.827 41.122 42.059 -0.184 0.000 0.969 90 L HN 0.026 nan 8.230 nan 0.000 0.451 91 K N -1.678 118.732 120.400 0.017 0.000 2.323 91 K HA 0.229 4.555 4.320 0.009 0.000 0.197 91 K C 1.049 177.653 176.600 0.005 0.000 1.043 91 K CA 0.019 56.312 56.287 0.009 0.000 0.997 91 K CB -0.112 32.397 32.500 0.014 0.000 0.807 91 K HN 0.294 nan 8.250 nan 0.000 0.497 92 M N 1.701 121.315 119.600 0.024 0.000 2.239 92 M HA 0.142 4.627 4.480 0.009 0.000 0.348 92 M C 0.453 176.694 176.300 -0.098 0.000 1.239 92 M CA 0.653 55.941 55.300 -0.020 0.000 1.114 92 M CB 0.445 33.048 32.600 0.004 0.000 1.641 92 M HN 0.050 nan 8.290 nan 0.000 0.453 93 K N 1.400 121.746 120.400 -0.091 0.000 2.526 93 K HA 0.399 4.725 4.320 0.009 0.000 0.256 93 K C 1.329 177.840 176.600 -0.148 0.000 1.035 93 K CA -0.418 55.804 56.287 -0.107 0.000 1.011 93 K CB 0.324 32.786 32.500 -0.064 0.000 1.343 93 K HN 0.835 nan 8.250 nan 0.000 0.510 94 G N 0.844 109.570 108.800 -0.124 0.000 2.476 94 G HA2 -0.283 3.682 3.960 0.009 0.000 0.218 94 G HA3 -0.283 3.682 3.960 0.009 0.000 0.218 94 G C 1.097 175.926 174.900 -0.117 0.000 1.164 94 G CA 1.031 46.051 45.100 -0.133 0.000 0.768 94 G HN 0.645 nan 8.290 nan 0.000 0.560 95 E N -0.034 120.119 120.200 -0.078 0.000 2.107 95 E HA -0.054 4.301 4.350 0.009 0.000 0.191 95 E C 2.296 178.867 176.600 -0.048 0.000 0.982 95 E CA 0.765 57.133 56.400 -0.053 0.000 0.809 95 E CB -0.094 29.585 29.700 -0.034 0.000 0.756 95 E HN 0.621 nan 8.360 nan 0.000 0.459 96 E N 1.623 121.791 120.200 -0.054 0.000 2.072 96 E HA -0.188 4.168 4.350 0.009 0.000 0.191 96 E C 1.821 178.400 176.600 -0.035 0.000 0.985 96 E CA 0.963 57.347 56.400 -0.026 0.000 0.801 96 E CB 0.184 29.876 29.700 -0.014 0.000 0.750 96 E HN 0.064 nan 8.360 nan 0.000 0.452 97 K N 0.256 120.547 120.400 -0.183 0.000 2.020 97 K HA -0.185 4.141 4.320 0.009 0.000 0.212 97 K C 2.175 178.720 176.600 -0.092 0.000 1.050 97 K CA 1.396 57.444 56.287 -0.397 0.000 0.929 97 K CB -0.247 31.738 32.500 -0.859 0.000 0.714 97 K HN 0.134 nan 8.250 nan 0.000 0.443 98 A N 1.152 123.925 122.820 -0.077 0.000 1.908 98 A HA -0.224 4.101 4.320 0.009 0.000 0.218 98 A C 2.161 179.770 177.584 0.041 0.000 1.181 98 A CA 1.879 53.913 52.037 -0.005 0.000 0.627 98 A CB -0.538 18.448 19.000 -0.023 0.000 0.818 98 A HN 0.225 nan 8.150 nan 0.000 0.445 99 M N -0.702 118.920 119.600 0.036 0.000 2.132 99 M HA -0.119 4.367 4.480 0.009 0.000 0.263 99 M C 2.545 178.900 176.300 0.091 0.000 1.065 99 M CA 1.362 56.692 55.300 0.051 0.000 1.122 99 M CB -0.416 32.206 32.600 0.036 0.000 1.365 99 M HN 0.474 nan 8.290 nan 0.000 0.411 100 A N -0.114 122.793 122.820 0.145 0.000 1.908 100 A HA -0.131 4.194 4.320 0.009 0.000 0.218 100 A C 2.234 179.935 177.584 0.195 0.000 1.181 100 A CA 1.877 54.037 52.037 0.204 0.000 0.627 100 A CB -1.036 18.179 19.000 0.358 0.000 0.818 100 A HN 0.314 nan 8.150 nan 0.000 0.445 101 V N 1.245 121.291 119.914 0.221 0.000 2.307 101 V HA -0.248 3.878 4.120 0.009 0.000 0.245 101 V C 2.505 178.674 176.094 0.124 0.000 1.045 101 V CA 1.854 64.264 62.300 0.184 0.000 1.024 101 V CB -0.853 31.087 31.823 0.195 0.000 0.651 101 V HN 0.729 nan 8.190 nan 0.000 0.449 102 I N -0.991 119.632 120.570 0.089 0.000 2.361 102 I HA -0.296 3.880 4.170 0.009 0.000 0.251 102 I C 2.353 178.504 176.117 0.056 0.000 1.133 102 I CA 1.730 63.064 61.300 0.056 0.000 1.413 102 I CB -0.957 37.059 38.000 0.026 0.000 1.073 102 I HN 0.315 nan 8.210 nan 0.000 0.424 103 Q N 1.425 121.264 119.800 0.066 0.000 2.226 103 Q HA -0.103 4.242 4.340 0.009 0.000 0.204 103 Q C 2.365 178.407 176.000 0.069 0.000 0.975 103 Q CA 1.671 57.507 55.803 0.056 0.000 0.866 103 Q CB -0.083 28.691 28.738 0.059 0.000 0.915 103 Q HN 0.518 nan 8.270 nan 0.000 0.440 104 S N 1.177 116.943 115.700 0.109 0.000 2.474 104 S HA -0.107 4.369 4.470 0.009 0.000 0.235 104 S C 1.687 176.420 174.600 0.221 0.000 0.997 104 S CA 0.758 59.054 58.200 0.160 0.000 0.949 104 S CB -0.193 63.105 63.200 0.164 0.000 0.766 104 S HN 0.383 nan 8.310 nan 0.000 0.517 105 L N -0.173 121.126 121.223 0.127 0.000 2.456 105 L HA 0.200 4.545 4.340 0.009 0.000 0.224 105 L C 1.541 178.386 176.870 -0.042 0.000 1.148 105 L CA 1.107 55.947 54.840 0.000 0.000 0.825 105 L CB -0.971 41.031 42.059 -0.095 0.000 0.937 105 L HN 0.137 nan 8.230 nan 0.000 0.450 106 I N -0.388 120.169 120.570 -0.021 0.000 2.264 106 I HA -0.243 3.932 4.170 0.009 0.000 0.248 106 I C 2.293 178.337 176.117 -0.121 0.000 1.111 106 I CA 1.209 62.472 61.300 -0.061 0.000 1.382 106 I CB -0.278 37.696 38.000 -0.043 0.000 1.060 106 I HN 0.321 nan 8.210 nan 0.000 0.418 107 M N -0.788 118.757 119.600 -0.092 0.000 2.132 107 M HA -0.213 4.273 4.480 0.009 0.000 0.263 107 M C 2.396 178.513 176.300 -0.305 0.000 1.065 107 M CA 1.740 56.937 55.300 -0.172 0.000 1.122 107 M CB -1.601 30.967 32.600 -0.053 0.000 1.365 107 M HN 0.234 nan 8.290 nan 0.000 0.411 108 Y N 2.221 122.154 120.300 -0.613 0.000 2.114 108 Y HA -0.296 4.258 4.550 0.007 0.000 0.282 108 Y C 1.980 177.618 175.900 -0.436 0.000 1.165 108 Y CA 2.070 59.665 58.100 -0.841 0.000 1.148 108 Y CB -0.254 37.522 38.460 -1.140 0.000 0.972 108 Y HN 0.272 nan 8.280 nan 0.000 0.504 109 D N -0.658 119.662 120.400 -0.134 0.000 2.123 109 D HA -0.221 4.425 4.640 0.009 0.000 0.196 109 D C 2.396 178.574 176.300 -0.203 0.000 0.992 109 D CA 1.637 55.560 54.000 -0.128 0.000 0.833 109 D CB -0.841 39.913 40.800 -0.076 0.000 0.954 109 D HN 0.431 nan 8.370 nan 0.000 0.455 110 C N 0.691 119.820 119.300 -0.286 0.000 2.413 110 C HA -0.133 4.333 4.460 0.009 0.000 0.276 110 C C 2.550 177.447 174.990 -0.155 0.000 1.248 110 C CA 0.147 58.939 59.018 -0.377 0.000 1.742 110 C CB -0.717 26.486 27.740 -0.894 0.000 2.017 110 C HN 0.320 nan 8.230 nan 0.000 0.481 111 I N 0.596 121.046 120.570 -0.199 0.000 2.617 111 I HA -0.003 4.172 4.170 0.009 0.000 0.256 111 I C 0.971 177.027 176.117 -0.102 0.000 1.167 111 I CA 1.068 62.312 61.300 -0.095 0.000 1.469 111 I CB -1.217 36.645 38.000 -0.231 0.000 1.098 111 I HN 0.299 nan 8.210 nan 0.000 0.436 112 D N 1.236 121.509 120.400 -0.212 0.000 2.508 112 D HA 0.009 4.654 4.640 0.009 0.000 0.224 112 D C 1.469 177.732 176.300 -0.062 0.000 1.171 112 D CA 0.216 54.112 54.000 -0.174 0.000 1.006 112 D CB 0.345 40.982 40.800 -0.272 0.000 1.073 112 D HN 0.256 nan 8.370 nan 0.000 0.513 113 T N -0.570 113.980 114.554 -0.007 0.000 3.043 113 T HA -0.142 4.213 4.350 0.009 0.000 0.263 113 T C 1.173 175.885 174.700 0.021 0.000 1.094 113 T CA 0.613 62.730 62.100 0.027 0.000 1.127 113 T CB -0.047 68.855 68.868 0.056 0.000 0.905 113 T HN 0.310 nan 8.240 nan 0.000 0.490 114 D N 0.592 121.002 120.400 0.017 0.000 2.340 114 D HA 0.040 4.685 4.640 0.009 0.000 0.220 114 D C 0.633 176.943 176.300 0.018 0.000 1.039 114 D CA -0.081 53.931 54.000 0.021 0.000 0.866 114 D CB -0.246 40.572 40.800 0.030 0.000 0.913 114 D HN 0.060 nan 8.370 nan 0.000 0.523 115 K N 0.781 121.183 120.400 0.003 0.000 3.088 115 K HA -0.171 4.155 4.320 0.009 0.000 0.273 115 K C 0.345 176.948 176.600 0.005 0.000 1.111 115 K CA 1.142 57.425 56.287 -0.005 0.000 0.803 115 K CB -2.189 30.310 32.500 -0.003 0.000 1.226 115 K HN 0.640 nan 8.250 nan 0.000 0.485 116 D N -0.533 119.885 120.400 0.030 0.000 2.349 116 D HA 0.077 4.722 4.640 0.009 0.000 0.224 116 D C 1.230 177.534 176.300 0.007 0.000 1.029 116 D CA 0.978 55.017 54.000 0.066 0.000 0.879 116 D CB -0.030 40.854 40.800 0.141 0.000 0.906 116 D HN 0.421 nan 8.370 nan 0.000 0.528 117 G N -0.703 108.058 108.800 -0.065 0.000 2.179 117 G HA2 -0.273 3.693 3.960 0.009 0.000 0.260 117 G HA3 -0.273 3.693 3.960 0.009 0.000 0.260 117 G C -0.294 174.391 174.900 -0.358 0.000 0.977 117 G CA 0.403 45.383 45.100 -0.201 0.000 0.641 117 G HN 0.397 nan 8.290 nan 0.000 0.533 118 Y N -1.361 118.994 120.300 0.091 0.000 2.570 118 Y HA 0.643 5.195 4.550 0.004 0.000 0.345 118 Y C 0.240 176.104 175.900 -0.059 0.000 1.014 118 Y CA -1.177 56.986 58.100 0.104 0.000 1.063 118 Y CB 2.248 40.767 38.460 0.100 0.000 1.272 118 Y HN 0.056 nan 8.280 nan 0.000 0.477 119 V N 2.769 122.745 119.914 0.103 0.000 2.328 119 V HA 0.319 4.445 4.120 0.009 0.000 0.278 119 V C -0.065 176.178 176.094 0.249 0.000 1.021 119 V CA -0.724 61.580 62.300 0.006 0.000 0.838 119 V CB 0.803 32.526 31.823 -0.167 0.000 0.999 119 V HN 0.890 nan 8.190 nan 0.000 0.447 120 S N 5.082 120.902 115.700 0.199 0.000 2.655 120 S HA 0.347 4.822 4.470 0.009 0.000 0.265 120 S C 0.958 175.625 174.600 0.112 0.000 1.240 120 S CA -0.386 57.921 58.200 0.179 0.000 0.986 120 S CB 1.181 64.427 63.200 0.077 0.000 0.985 120 S HN 0.550 nan 8.310 nan 0.000 0.562 121 L N 1.241 122.303 121.223 -0.268 0.000 2.027 121 L HA 0.200 4.545 4.340 0.009 0.000 0.206 121 L C -1.115 175.615 176.870 -0.233 0.000 1.074 121 L CA 1.569 55.932 54.840 -0.794 0.000 0.745 121 L CB -1.875 39.520 42.059 -1.106 0.000 0.898 121 L HN 0.510 nan 8.230 nan 0.000 0.433 122 P HA -0.199 nan 4.420 nan 0.000 0.216 122 P C 1.307 178.621 177.300 0.024 0.000 1.154 122 P CA 1.839 64.914 63.100 -0.041 0.000 0.865 122 P CB 0.005 31.688 31.700 -0.028 0.000 0.789 123 E N -1.917 118.323 120.200 0.067 0.000 2.047 123 E HA -0.165 4.190 4.350 0.009 0.000 0.191 123 E C 1.854 178.569 176.600 0.191 0.000 0.987 123 E CA 0.792 57.257 56.400 0.108 0.000 0.799 123 E CB -0.585 29.169 29.700 0.090 0.000 0.752 123 E HN 0.221 nan 8.360 nan 0.000 0.449 124 F N 1.980 122.008 119.950 0.128 0.000 2.146 124 F HA -0.176 4.356 4.527 0.009 0.000 0.298 124 F C 2.331 178.270 175.800 0.231 0.000 1.096 124 F CA 1.510 59.656 58.000 0.244 0.000 1.275 124 F CB 0.117 39.348 39.000 0.386 0.000 1.008 124 F HN -0.204 nan 8.300 nan 0.000 0.480 125 K N 0.504 120.980 120.400 0.127 0.000 2.057 125 K HA -0.172 4.153 4.320 0.009 0.000 0.207 125 K C 2.218 178.777 176.600 -0.068 0.000 1.049 125 K CA 1.209 57.495 56.287 -0.003 0.000 0.931 125 K CB -0.445 32.065 32.500 0.016 0.000 0.714 125 K HN 0.322 nan 8.250 nan 0.000 0.440 126 A N 1.036 123.847 122.820 -0.015 0.000 1.883 126 A HA -0.199 4.126 4.320 0.009 0.000 0.217 126 A C 2.013 179.577 177.584 -0.034 0.000 1.186 126 A CA 1.636 53.661 52.037 -0.019 0.000 0.624 126 A CB -0.899 18.111 19.000 0.016 0.000 0.822 126 A HN 0.570 nan 8.150 nan 0.000 0.444 127 F N 0.223 120.092 119.950 -0.135 0.000 2.075 127 F HA -0.143 4.390 4.527 0.010 0.000 0.297 127 F C 1.842 177.515 175.800 -0.211 0.000 1.113 127 F CA 1.876 59.790 58.000 -0.143 0.000 1.218 127 F CB -0.497 38.427 39.000 -0.127 0.000 0.984 127 F HN 0.191 nan 8.300 nan 0.000 0.472 128 L N 0.875 121.777 121.223 -0.535 0.000 2.046 128 L HA -0.205 4.141 4.340 0.009 0.000 0.208 128 L C 2.189 178.812 176.870 -0.411 0.000 1.077 128 L CA 1.946 56.419 54.840 -0.612 0.000 0.747 128 L CB -1.063 40.696 42.059 -0.500 0.000 0.896 128 L HN 0.363 nan 8.230 nan 0.000 0.432 129 Q N -1.302 118.332 119.800 -0.277 0.000 2.389 129 Q HA 0.041 4.387 4.340 0.009 0.000 0.204 129 Q C 2.145 178.027 176.000 -0.196 0.000 0.944 129 Q CA 0.793 56.484 55.803 -0.186 0.000 0.908 129 Q CB -0.080 28.587 28.738 -0.118 0.000 1.002 129 Q HN 0.658 nan 8.270 nan 0.000 0.493 130 A N 0.913 123.582 122.820 -0.252 0.000 1.897 130 A HA -0.119 4.207 4.320 0.009 0.000 0.215 130 A C 2.259 179.683 177.584 -0.267 0.000 1.181 130 A CA 1.582 53.478 52.037 -0.235 0.000 0.620 130 A CB -0.600 18.262 19.000 -0.230 0.000 0.821 130 A HN 0.298 nan 8.150 nan 0.000 0.443 131 V N -3.357 116.318 119.914 -0.398 0.000 2.951 131 V HA 0.364 4.489 4.120 0.009 0.000 0.255 131 V C 1.233 177.206 176.094 -0.202 0.000 1.088 131 V CA 1.075 63.184 62.300 -0.317 0.000 1.109 131 V CB -0.590 30.988 31.823 -0.409 0.000 0.724 131 V HN 0.585 nan 8.190 nan 0.000 0.471 132 G N 1.547 110.227 108.800 -0.200 0.000 4.465 132 G HA2 0.500 4.466 3.960 0.009 0.000 0.330 132 G HA3 0.500 4.466 3.960 0.009 0.000 0.330 132 G C -1.596 173.242 174.900 -0.103 0.000 1.475 132 G CA -0.509 44.520 45.100 -0.118 0.000 0.955 132 G HN 0.337 nan 8.290 nan 0.000 0.516 133 P HA -0.085 nan 4.420 nan 0.000 0.225 133 P C 1.047 178.315 177.300 -0.053 0.000 1.148 133 P CA 0.864 63.918 63.100 -0.076 0.000 0.779 133 P CB 0.347 32.004 31.700 -0.070 0.000 0.780 134 D N -0.641 119.732 120.400 -0.045 0.000 2.347 134 D HA -0.050 4.595 4.640 0.009 0.000 0.215 134 D C 0.683 176.969 176.300 -0.022 0.000 0.976 134 D CA 0.173 54.156 54.000 -0.029 0.000 0.884 134 D CB -0.339 40.447 40.800 -0.023 0.000 0.915 134 D HN 0.234 nan 8.370 nan 0.000 0.526 135 L N 2.294 123.499 121.223 -0.029 0.000 2.290 135 L HA 0.170 4.515 4.340 0.009 0.000 0.284 135 L C 1.052 177.914 176.870 -0.013 0.000 1.078 135 L CA -0.583 54.248 54.840 -0.015 0.000 0.815 135 L CB 1.313 43.361 42.059 -0.018 0.000 1.162 135 L HN -0.040 nan 8.230 nan 0.000 0.435 136 T N -2.054 112.499 114.554 -0.000 0.000 2.813 136 T HA 0.041 4.396 4.350 0.009 0.000 0.297 136 T C 0.829 175.533 174.700 0.008 0.000 1.036 136 T CA -0.784 61.317 62.100 0.001 0.000 1.044 136 T CB 0.961 69.833 68.868 0.007 0.000 0.993 136 T HN 0.504 nan 8.240 nan 0.000 0.535 137 D N 0.843 121.246 120.400 0.005 0.000 2.133 137 D HA -0.106 4.539 4.640 0.009 0.000 0.195 137 D C 1.626 177.942 176.300 0.027 0.000 0.997 137 D CA 1.378 55.385 54.000 0.011 0.000 0.840 137 D CB -0.358 40.443 40.800 0.002 0.000 0.947 137 D HN 0.637 nan 8.370 nan 0.000 0.452 138 D N 0.037 120.452 120.400 0.025 0.000 2.097 138 D HA -0.133 4.513 4.640 0.009 0.000 0.195 138 D C 1.928 178.258 176.300 0.050 0.000 0.989 138 D CA 0.964 54.984 54.000 0.033 0.000 0.827 138 D CB -0.119 40.695 40.800 0.024 0.000 0.966 138 D HN 0.023 nan 8.370 nan 0.000 0.456 139 K N 0.873 121.302 120.400 0.048 0.000 2.063 139 K HA -0.016 4.310 4.320 0.009 0.000 0.208 139 K C 1.766 178.427 176.600 0.103 0.000 1.048 139 K CA 1.433 57.757 56.287 0.063 0.000 0.928 139 K CB -0.551 31.979 32.500 0.049 0.000 0.713 139 K HN 0.051 nan 8.250 nan 0.000 0.442 140 A N 0.120 123.001 122.820 0.101 0.000 1.969 140 A HA -0.043 4.283 4.320 0.009 0.000 0.218 140 A C 2.212 179.948 177.584 0.254 0.000 1.169 140 A CA 1.464 53.601 52.037 0.168 0.000 0.635 140 A CB -0.520 18.535 19.000 0.092 0.000 0.810 140 A HN 0.323 nan 8.150 nan 0.000 0.445 141 I N 0.206 120.873 120.570 0.161 0.000 2.286 141 I HA -0.193 3.983 4.170 0.009 0.000 0.245 141 I C 2.854 179.083 176.117 0.187 0.000 1.104 141 I CA 1.659 63.060 61.300 0.169 0.000 1.397 141 I CB -0.459 37.592 38.000 0.085 0.000 1.072 141 I HN 0.519 nan 8.210 nan 0.000 0.417 142 T N -1.631 112.999 114.554 0.126 0.000 2.746 142 T HA -0.212 4.143 4.350 0.009 0.000 0.267 142 T C 2.015 176.760 174.700 0.077 0.000 1.039 142 T CA 1.428 63.578 62.100 0.082 0.000 1.142 142 T CB -1.102 67.796 68.868 0.051 0.000 0.866 142 T HN 0.353 nan 8.240 nan 0.000 0.444 143 C N 0.560 119.947 119.300 0.145 0.000 2.432 143 C HA 0.085 4.551 4.460 0.009 0.000 0.277 143 C C 2.318 177.297 174.990 -0.017 0.000 1.249 143 C CA 0.550 59.653 59.018 0.141 0.000 1.725 143 C CB -1.752 26.210 27.740 0.371 0.000 2.028 143 C HN 0.638 nan 8.230 nan 0.000 0.477 144 F N 2.568 122.471 119.950 -0.079 0.000 2.095 144 F HA -0.170 4.362 4.527 0.007 0.000 0.298 144 F C 2.214 177.878 175.800 -0.227 0.000 1.104 144 F CA 1.988 59.790 58.000 -0.330 0.000 1.232 144 F CB -0.438 38.532 39.000 -0.049 0.000 0.987 144 F HN 0.199 nan 8.300 nan 0.000 0.475 145 N N -0.132 118.551 118.700 -0.029 0.000 2.223 145 N HA -0.184 4.561 4.740 0.009 0.000 0.185 145 N C 2.070 177.428 175.510 -0.252 0.000 1.016 145 N CA 1.847 54.823 53.050 -0.123 0.000 0.863 145 N CB -1.067 37.424 38.487 0.006 0.000 0.983 145 N HN 0.496 nan 8.380 nan 0.000 0.429 146 T N -0.239 114.169 114.554 -0.243 0.000 2.867 146 T HA 0.005 4.360 4.350 0.009 0.000 0.268 146 T C 2.004 176.461 174.700 -0.405 0.000 1.057 146 T CA 0.589 62.497 62.100 -0.320 0.000 1.136 146 T CB -0.178 68.544 68.868 -0.242 0.000 0.874 146 T HN 0.095 nan 8.240 nan 0.000 0.466 147 L N 0.818 121.802 121.223 -0.398 0.000 2.156 147 L HA 0.118 4.463 4.340 0.009 0.000 0.208 147 L C 1.353 178.145 176.870 -0.130 0.000 1.095 147 L CA 0.877 55.549 54.840 -0.280 0.000 0.770 147 L CB -0.278 41.487 42.059 -0.490 0.000 0.914 147 L HN 0.248 nan 8.230 nan 0.000 0.439 148 D N -0.257 119.905 120.400 -0.396 0.000 2.600 148 D HA -0.032 4.613 4.640 0.009 0.000 0.226 148 D C 1.208 177.460 176.300 -0.081 0.000 1.119 148 D CA 0.138 53.956 54.000 -0.303 0.000 1.051 148 D CB -0.167 40.299 40.800 -0.558 0.000 1.106 148 D HN 0.071 nan 8.370 nan 0.000 0.491 149 F N 1.290 121.143 119.950 -0.162 0.000 2.091 149 F HA -0.277 4.256 4.527 0.009 0.000 0.299 149 F C 2.225 177.980 175.800 -0.074 0.000 1.103 149 F CA 1.176 59.115 58.000 -0.101 0.000 1.228 149 F CB -0.153 38.806 39.000 -0.069 0.000 0.984 149 F HN 0.328 nan 8.300 nan 0.000 0.477 150 N N -0.212 118.568 118.700 0.134 0.000 2.383 150 N HA -0.096 4.649 4.740 0.009 0.000 0.192 150 N C -0.089 175.433 175.510 0.021 0.000 1.141 150 N CA 0.363 53.451 53.050 0.064 0.000 0.851 150 N CB -0.372 38.147 38.487 0.053 0.000 0.976 150 N HN -0.005 nan 8.380 nan 0.000 0.465 151 K N 0.412 120.811 120.400 -0.003 0.000 3.035 151 K HA -0.184 4.141 4.320 0.009 0.000 0.262 151 K C -0.051 176.559 176.600 0.016 0.000 1.024 151 K CA 0.960 57.243 56.287 -0.007 0.000 0.748 151 K CB -2.308 30.188 32.500 -0.007 0.000 1.247 151 K HN 0.756 nan 8.250 nan 0.000 0.482 152 N N -0.590 118.118 118.700 0.015 0.000 2.270 152 N HA 0.074 4.820 4.740 0.009 0.000 0.198 152 N C 1.049 176.583 175.510 0.041 0.000 1.117 152 N CA 0.928 53.987 53.050 0.016 0.000 0.845 152 N CB 0.540 39.023 38.487 -0.007 0.000 0.980 152 N HN 0.405 nan 8.380 nan 0.000 0.486 153 G N -0.003 108.859 108.800 0.103 0.000 2.176 153 G HA2 -0.262 3.704 3.960 0.009 0.000 0.253 153 G HA3 -0.262 3.704 3.960 0.009 0.000 0.253 153 G C -0.394 174.709 174.900 0.339 0.000 0.979 153 G CA 0.432 45.671 45.100 0.231 0.000 0.641 153 G HN 0.799 nan 8.290 nan 0.000 0.530 154 Q N -0.711 119.206 119.800 0.196 0.000 2.416 154 Q HA 0.760 5.105 4.340 0.009 0.000 0.281 154 Q C -0.917 175.138 176.000 0.091 0.000 1.067 154 Q CA -1.326 54.621 55.803 0.241 0.000 0.809 154 Q CB 1.756 30.552 28.738 0.098 0.000 1.418 154 Q HN 0.304 nan 8.270 nan 0.000 0.411 155 I N 2.682 123.339 120.570 0.144 0.000 2.325 155 I HA 0.220 4.396 4.170 0.009 0.000 0.291 155 I C 0.197 176.534 176.117 0.367 0.000 1.019 155 I CA -0.257 61.118 61.300 0.126 0.000 1.302 155 I CB 1.506 39.553 38.000 0.077 0.000 1.401 155 I HN 0.767 nan 8.210 nan 0.000 0.485 156 S N 5.578 121.472 115.700 0.324 0.000 2.730 156 S HA 0.466 4.941 4.470 0.009 0.000 0.284 156 S C 1.012 175.703 174.600 0.151 0.000 1.153 156 S CA -0.822 57.594 58.200 0.359 0.000 0.995 156 S CB 1.533 64.903 63.200 0.283 0.000 1.058 156 S HN 0.579 nan 8.310 nan 0.000 0.552 157 R N 0.901 121.311 120.500 -0.150 0.000 2.096 157 R HA -0.099 4.246 4.340 0.009 0.000 0.235 157 R C 1.847 178.052 176.300 -0.159 0.000 1.127 157 R CA 1.828 57.632 56.100 -0.492 0.000 0.968 157 R CB -0.567 29.412 30.300 -0.535 0.000 0.861 157 R HN 0.874 nan 8.270 nan 0.000 0.440 158 D N 0.796 121.142 120.400 -0.090 0.000 2.097 158 D HA -0.199 4.446 4.640 0.009 0.000 0.195 158 D C 1.379 177.606 176.300 -0.122 0.000 0.989 158 D CA 1.261 55.207 54.000 -0.089 0.000 0.827 158 D CB -0.535 40.209 40.800 -0.093 0.000 0.966 158 D HN 0.284 nan 8.370 nan 0.000 0.456 159 E N -0.319 119.815 120.200 -0.111 0.000 2.070 159 E HA -0.178 4.178 4.350 0.009 0.000 0.197 159 E C 1.983 178.593 176.600 0.016 0.000 1.004 159 E CA 1.088 57.388 56.400 -0.166 0.000 0.805 159 E CB -0.422 29.285 29.700 0.011 0.000 0.744 159 E HN 0.299 nan 8.360 nan 0.000 0.451 160 F N 1.303 121.267 119.950 0.024 0.000 2.095 160 F HA -0.206 4.327 4.527 0.010 0.000 0.298 160 F C 1.986 177.873 175.800 0.146 0.000 1.104 160 F CA 1.380 59.488 58.000 0.181 0.000 1.232 160 F CB -0.104 39.041 39.000 0.242 0.000 0.987 160 F HN -0.069 nan 8.300 nan 0.000 0.475 161 L N -0.044 121.291 121.223 0.186 0.000 2.046 161 L HA -0.184 4.162 4.340 0.009 0.000 0.208 161 L C 2.576 179.456 176.870 0.017 0.000 1.077 161 L CA 1.414 56.306 54.840 0.085 0.000 0.747 161 L CB -0.934 41.160 42.059 0.059 0.000 0.896 161 L HN 0.276 nan 8.230 nan 0.000 0.432 162 V N -4.364 115.521 119.914 -0.048 0.000 2.515 162 V HA -0.176 3.949 4.120 0.009 0.000 0.250 162 V C 2.266 178.381 176.094 0.034 0.000 1.058 162 V CA 1.995 64.264 62.300 -0.051 0.000 1.064 162 V CB -1.074 30.626 31.823 -0.206 0.000 0.675 162 V HN 0.343 nan 8.190 nan 0.000 0.461 163 T N 1.993 116.564 114.554 0.027 0.000 2.777 163 T HA -0.129 4.226 4.350 0.009 0.000 0.266 163 T C 2.059 176.863 174.700 0.173 0.000 1.040 163 T CA 2.114 64.253 62.100 0.065 0.000 1.141 163 T CB -0.427 68.367 68.868 -0.122 0.000 0.868 163 T HN 0.697 nan 8.240 nan 0.000 0.444 164 V N 1.692 121.688 119.914 0.136 0.000 2.332 164 V HA -0.218 3.908 4.120 0.009 0.000 0.248 164 V C 2.196 178.394 176.094 0.173 0.000 1.055 164 V CA 2.282 64.657 62.300 0.125 0.000 1.038 164 V CB -1.237 30.495 31.823 -0.153 0.000 0.651 164 V HN 0.385 nan 8.190 nan 0.000 0.450 165 N N 1.462 120.266 118.700 0.174 0.000 2.104 165 N HA -0.262 4.484 4.740 0.009 0.000 0.190 165 N C 1.639 177.312 175.510 0.272 0.000 1.024 165 N CA 2.132 55.345 53.050 0.271 0.000 0.853 165 N CB -0.484 38.135 38.487 0.220 0.000 1.008 165 N HN 0.744 nan 8.380 nan 0.000 0.424 166 D N -1.344 119.188 120.400 0.220 0.000 2.117 166 D HA -0.141 4.504 4.640 0.009 0.000 0.198 166 D C 1.739 178.154 176.300 0.192 0.000 0.982 166 D CA 0.757 54.883 54.000 0.211 0.000 0.828 166 D CB -0.281 40.634 40.800 0.191 0.000 0.967 166 D HN 0.338 nan 8.370 nan 0.000 0.464 167 F N 0.669 120.676 119.950 0.094 0.000 2.069 167 F HA -0.137 4.395 4.527 0.009 0.000 0.298 167 F C 1.885 177.643 175.800 -0.070 0.000 1.113 167 F CA 1.438 59.474 58.000 0.059 0.000 1.214 167 F CB -0.101 39.001 39.000 0.170 0.000 0.978 167 F HN 0.003 nan 8.300 nan 0.000 0.474 168 L N -1.613 119.556 121.223 -0.090 0.000 2.156 168 L HA -0.152 4.194 4.340 0.009 0.000 0.208 168 L C 1.430 177.934 176.870 -0.610 0.000 1.095 168 L CA 0.991 55.514 54.840 -0.528 0.000 0.770 168 L CB -0.433 41.072 42.059 -0.923 0.000 0.914 168 L HN 0.143 nan 8.230 nan 0.000 0.439 169 F N -1.103 118.952 119.950 0.175 0.000 2.784 169 F HA 0.321 4.853 4.527 0.008 0.000 0.323 169 F C 1.529 177.421 175.800 0.154 0.000 1.085 169 F CA -0.802 57.287 58.000 0.149 0.000 1.196 169 F CB -0.520 38.534 39.000 0.090 0.000 1.053 169 F HN -0.169 nan 8.300 nan 0.000 0.578 170 G N 1.171 110.135 108.800 0.273 0.000 2.441 170 G HA2 0.363 4.328 3.960 0.009 0.000 0.243 170 G HA3 0.363 4.328 3.960 0.009 0.000 0.243 170 G C 0.456 175.549 174.900 0.322 0.000 1.281 170 G CA -0.210 45.041 45.100 0.251 0.000 0.854 170 G HN 0.302 nan 8.290 nan 0.000 0.560 171 L N 0.664 122.034 121.223 0.246 0.000 2.808 171 L HA 0.365 4.710 4.340 0.009 0.000 0.246 171 L C 0.686 177.622 176.870 0.109 0.000 1.153 171 L CA 0.276 55.274 54.840 0.263 0.000 0.956 171 L CB 0.063 42.213 42.059 0.151 0.000 1.270 171 L HN 0.480 nan 8.230 nan 0.000 0.528 172 E N 0.207 120.343 120.200 -0.107 0.000 2.356 172 E HA 0.234 4.589 4.350 0.009 0.000 0.275 172 E C -1.069 175.103 176.600 -0.713 0.000 0.904 172 E CA -0.853 55.266 56.400 -0.468 0.000 0.757 172 E CB 2.548 32.129 29.700 -0.198 0.000 1.232 172 E HN -0.086 nan 8.360 nan 0.000 0.442 173 E N 1.503 121.155 120.200 -0.912 0.000 2.529 173 E HA 0.008 4.363 4.350 0.009 0.000 0.259 173 E C -0.852 175.661 176.600 -0.144 0.000 0.966 173 E CA 0.694 56.787 56.400 -0.511 0.000 0.937 173 E CB 0.402 29.929 29.700 -0.288 0.000 0.923 173 E HN 0.493 nan 8.360 nan 0.000 0.468 174 T N 0.653 115.222 114.554 0.026 0.000 2.896 174 T HA 0.654 5.010 4.350 0.009 0.000 0.297 174 T C 0.810 175.545 174.700 0.059 0.000 1.108 174 T CA -0.389 61.735 62.100 0.041 0.000 1.004 174 T CB 1.491 70.401 68.868 0.070 0.000 1.159 174 T HN 0.317 nan 8.240 nan 0.000 0.499 175 A N 1.090 123.917 122.820 0.011 0.000 1.908 175 A HA 0.064 4.389 4.320 0.009 0.000 0.218 175 A C 2.253 179.830 177.584 -0.012 0.000 1.181 175 A CA 1.580 53.609 52.037 -0.012 0.000 0.627 175 A CB -1.243 17.717 19.000 -0.067 0.000 0.818 175 A HN 0.859 nan 8.150 nan 0.000 0.445 176 L N -0.794 120.420 121.223 -0.014 0.000 2.021 176 L HA -0.294 4.052 4.340 0.009 0.000 0.215 176 L C 3.050 179.954 176.870 0.057 0.000 1.074 176 L CA 1.491 56.324 54.840 -0.012 0.000 0.760 176 L CB -0.748 41.350 42.059 0.065 0.000 0.889 176 L HN 0.457 nan 8.230 nan 0.000 0.433 177 A N -0.061 122.871 122.820 0.186 0.000 2.070 177 A HA -0.151 4.174 4.320 0.009 0.000 0.220 177 A C 1.848 179.643 177.584 0.352 0.000 1.159 177 A CA 1.457 53.719 52.037 0.374 0.000 0.656 177 A CB -0.493 18.705 19.000 0.331 0.000 0.800 177 A HN 0.501 nan 8.150 nan 0.000 0.453 178 N N 0.285 119.101 118.700 0.193 0.000 2.521 178 N HA 0.061 4.807 4.740 0.009 0.000 0.188 178 N C 1.549 177.119 175.510 0.100 0.000 1.146 178 N CA 0.952 54.099 53.050 0.161 0.000 0.893 178 N CB -0.155 38.400 38.487 0.113 0.000 0.975 178 N HN 0.512 nan 8.380 nan 0.000 0.451 179 A N 0.286 123.101 122.820 -0.009 0.000 1.898 179 A HA 0.031 4.357 4.320 0.009 0.000 0.214 179 A C 1.636 179.216 177.584 -0.006 0.000 1.183 179 A CA 0.731 52.704 52.037 -0.106 0.000 0.622 179 A CB -0.467 18.310 19.000 -0.371 0.000 0.824 179 A HN 0.087 nan 8.150 nan 0.000 0.444 180 F N -2.139 117.770 119.950 -0.069 0.000 2.367 180 F HA 0.083 4.615 4.527 0.008 0.000 0.298 180 F C 1.111 176.581 175.800 -0.551 0.000 1.094 180 F CA 0.711 58.513 58.000 -0.329 0.000 1.409 180 F CB -0.203 38.240 39.000 -0.929 0.000 1.064 180 F HN 0.323 nan 8.300 nan 0.000 0.528 181 Y N -0.914 119.503 120.300 0.196 0.000 2.738 181 Y HA 0.477 5.033 4.550 0.010 0.000 0.249 181 Y C 1.101 177.040 175.900 0.065 0.000 1.157 181 Y CA -0.182 57.972 58.100 0.090 0.000 1.189 181 Y CB 0.250 38.738 38.460 0.047 0.000 1.262 181 Y HN 0.028 nan 8.280 nan 0.000 0.554 182 G N 0.991 109.902 108.800 0.186 0.000 2.782 182 G HA2 -0.259 3.706 3.960 0.009 0.000 0.228 182 G HA3 -0.259 3.706 3.960 0.009 0.000 0.228 182 G C -0.906 174.082 174.900 0.147 0.000 1.372 182 G CA -0.618 44.564 45.100 0.138 0.000 0.862 182 G HN 0.277 nan 8.290 nan 0.000 0.547 183 D N -0.139 120.326 120.400 0.108 0.000 2.478 183 D HA 0.367 5.012 4.640 0.009 0.000 0.234 183 D C 1.177 177.541 176.300 0.107 0.000 1.154 183 D CA 0.262 54.323 54.000 0.101 0.000 0.874 183 D CB 0.380 41.223 40.800 0.071 0.000 1.198 183 D HN 0.573 nan 8.370 nan 0.000 0.455 184 L N 1.521 122.808 121.223 0.108 0.000 2.417 184 L HA 0.195 4.541 4.340 0.009 0.000 0.268 184 L C 0.719 177.619 176.870 0.051 0.000 1.158 184 L CA -0.946 53.946 54.840 0.086 0.000 0.819 184 L CB 0.611 42.714 42.059 0.072 0.000 1.112 184 L HN 0.234 nan 8.230 nan 0.000 0.458 185 V N 0.000 119.930 119.914 0.027 0.000 2.409 185 V HA 0.000 4.125 4.120 0.009 0.000 0.244 185 V CA 0.000 62.305 62.300 0.009 0.000 1.235 185 V CB 0.000 31.815 31.823 -0.013 0.000 1.184 185 V HN 0.000 nan 8.190 nan 0.000 0.556