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 3dz8_1_A DATA FIRST_RESID 10 DATA SEQUENCE RENLYFQGNF DYMFKLLIIG NSSVGKTSFL FRYADDTFTP AFVSTVGIDF DATA SEQUENCE KVKTVYRHEK RVKLQIWDTA GQERYRTITT AYYRGAMGFI LMYDITNEES DATA SEQUENCE FNAVQDWATQ IKTYSWDNAQ VILVGNKCDM EEERVVPTEK GQLLAEQLGF DATA SEQUENCE DFFEASAKEN ISVRQAFERL VDAICDKM 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.282 176.300 -0.030 0.000 0.893 10 R CA 0.000 56.068 56.100 -0.053 0.000 0.921 10 R CB 0.000 30.270 30.300 -0.050 0.000 0.687 11 E N 1.635 121.815 120.200 -0.033 0.000 2.218 11 E HA 0.416 4.767 4.350 0.002 0.000 0.263 11 E C -1.148 175.458 176.600 0.011 0.000 0.879 11 E CA -0.388 56.017 56.400 0.007 0.000 0.762 11 E CB 1.917 31.626 29.700 0.015 0.000 1.166 11 E HN 0.127 nan 8.360 nan 0.000 0.415 12 N N 2.099 120.834 118.700 0.058 0.000 2.262 12 N HA 0.438 5.180 4.740 0.002 0.000 0.295 12 N C -1.110 174.478 175.510 0.130 0.000 1.161 12 N CA -0.760 52.352 53.050 0.102 0.000 0.767 12 N CB 2.538 41.121 38.487 0.160 0.000 1.499 12 N HN 0.210 nan 8.380 nan 0.000 0.476 13 L N 1.627 122.928 121.223 0.131 0.000 2.329 13 L HA 0.476 4.817 4.340 0.002 0.000 0.279 13 L C -1.383 175.554 176.870 0.111 0.000 1.014 13 L CA -0.589 54.297 54.840 0.076 0.000 0.814 13 L CB 1.018 43.087 42.059 0.017 0.000 1.257 13 L HN 0.512 nan 8.230 nan 0.000 0.424 14 Y N 5.422 125.646 120.300 -0.128 0.000 2.364 14 Y HA 0.663 5.214 4.550 0.002 0.000 0.340 14 Y C -1.816 174.001 175.900 -0.137 0.000 0.975 14 Y CA -0.857 57.030 58.100 -0.355 0.000 1.089 14 Y CB 1.429 39.582 38.460 -0.513 0.000 1.192 14 Y HN 0.603 nan 8.280 nan 0.000 0.454 15 F N 6.078 125.494 119.950 -0.891 0.000 2.630 15 F HA 0.284 4.813 4.527 0.003 0.000 0.325 15 F C -0.874 174.477 175.800 -0.748 0.000 1.184 15 F CA -0.927 56.666 58.000 -0.678 0.000 1.011 15 F CB 1.380 40.159 39.000 -0.367 0.000 1.268 15 F HN 0.634 nan 8.300 nan 0.000 0.480 16 Q N 4.275 123.349 119.800 -1.210 0.000 2.439 16 Q HA -0.203 4.138 4.340 0.002 0.000 0.325 16 Q C 1.067 176.700 176.000 -0.612 0.000 1.372 16 Q CA 1.507 56.794 55.803 -0.861 0.000 0.909 16 Q CB -1.701 26.532 28.738 -0.841 0.000 1.167 16 Q HN 1.599 nan 8.270 nan 0.000 0.418 17 G N -0.887 107.452 108.800 -0.768 0.000 2.176 17 G HA2 -0.263 3.698 3.960 0.002 0.000 0.253 17 G HA3 -0.263 3.698 3.960 0.002 0.000 0.253 17 G C 0.062 174.746 174.900 -0.360 0.000 0.979 17 G CA 0.211 45.091 45.100 -0.366 0.000 0.641 17 G HN 0.416 nan 8.290 nan 0.000 0.530 18 N N -0.557 117.774 118.700 -0.614 0.000 2.265 18 N HA 0.740 5.482 4.740 0.002 0.000 0.300 18 N C -1.253 174.030 175.510 -0.378 0.000 1.148 18 N CA -0.333 52.539 53.050 -0.296 0.000 0.772 18 N CB 1.558 39.959 38.487 -0.143 0.000 1.434 18 N HN 0.030 nan 8.380 nan 0.000 0.481 19 F N 0.028 119.985 119.950 0.011 0.000 2.538 19 F HA 0.410 4.939 4.527 0.002 0.000 0.325 19 F C 0.332 176.135 175.800 0.005 0.000 1.066 19 F CA -0.487 57.542 58.000 0.048 0.000 0.946 19 F CB 1.829 40.874 39.000 0.074 0.000 1.199 19 F HN 0.302 nan 8.300 nan 0.000 0.473 20 D N -0.282 120.238 120.400 0.201 0.000 2.583 20 D HA 0.402 5.043 4.640 0.002 0.000 0.248 20 D C -1.098 175.230 176.300 0.047 0.000 1.209 20 D CA -0.096 53.955 54.000 0.084 0.000 0.848 20 D CB 0.821 41.637 40.800 0.028 0.000 1.431 20 D HN 0.456 nan 8.370 nan 0.000 0.436 21 Y N 0.589 120.863 120.300 -0.044 0.000 2.326 21 Y HA 0.599 5.150 4.550 0.002 0.000 0.333 21 Y C 0.266 176.071 175.900 -0.159 0.000 1.240 21 Y CA -0.346 57.683 58.100 -0.117 0.000 1.365 21 Y CB 0.519 38.852 38.460 -0.210 0.000 1.289 21 Y HN 0.330 nan 8.280 nan 0.000 0.548 22 M N 2.783 122.295 119.600 -0.146 0.000 2.528 22 M HA 0.469 4.950 4.480 0.002 0.000 0.321 22 M C -1.728 174.461 176.300 -0.185 0.000 1.153 22 M CA -1.143 54.092 55.300 -0.108 0.000 0.951 22 M CB 1.519 34.150 32.600 0.051 0.000 1.705 22 M HN 0.677 nan 8.290 nan 0.000 0.451 23 F N 1.762 121.714 119.950 0.003 0.000 2.445 23 F HA 0.266 4.796 4.527 0.004 0.000 0.359 23 F C 0.996 176.768 175.800 -0.046 0.000 1.101 23 F CA -0.191 57.794 58.000 -0.025 0.000 1.177 23 F CB 0.337 39.332 39.000 -0.008 0.000 1.110 23 F HN 0.384 nan 8.300 nan 0.000 0.522 24 K N 5.736 126.187 120.400 0.084 0.000 2.284 24 K HA 0.428 4.749 4.320 0.002 0.000 0.287 24 K C -1.257 175.284 176.600 -0.098 0.000 1.081 24 K CA -0.214 56.054 56.287 -0.030 0.000 0.910 24 K CB 0.203 32.655 32.500 -0.079 0.000 1.088 24 K HN 0.665 nan 8.250 nan 0.000 0.478 25 L N 6.327 127.479 121.223 -0.118 0.000 2.341 25 L HA 0.494 4.836 4.340 0.002 0.000 0.278 25 L C -0.542 176.198 176.870 -0.217 0.000 1.005 25 L CA -1.005 53.731 54.840 -0.174 0.000 0.818 25 L CB 1.359 43.384 42.059 -0.056 0.000 1.259 25 L HN 0.481 nan 8.230 nan 0.000 0.418 26 L N 4.190 125.192 121.223 -0.367 0.000 2.346 26 L HA 0.610 4.951 4.340 0.002 0.000 0.274 26 L C -0.679 176.174 176.870 -0.028 0.000 1.007 26 L CA -0.682 53.996 54.840 -0.271 0.000 0.818 26 L CB 2.603 44.310 42.059 -0.586 0.000 1.284 26 L HN 0.493 nan 8.230 nan 0.000 0.424 27 I N 4.260 124.882 120.570 0.087 0.000 2.362 27 I HA 0.478 4.650 4.170 0.002 0.000 0.289 27 I C -0.167 175.961 176.117 0.019 0.000 0.994 27 I CA -0.313 61.019 61.300 0.054 0.000 1.158 27 I CB 1.535 39.575 38.000 0.067 0.000 1.315 27 I HN 0.480 nan 8.210 nan 0.000 0.451 28 I N 2.576 123.087 120.570 -0.099 0.000 3.145 28 I HA 1.094 5.265 4.170 0.002 0.000 0.313 28 I C -0.089 175.610 176.117 -0.696 0.000 1.122 28 I CA -0.648 60.456 61.300 -0.327 0.000 0.987 28 I CB 2.521 40.416 38.000 -0.174 0.000 1.236 28 I HN 0.672 nan 8.210 nan 0.000 0.453 29 G N 1.839 109.825 108.800 -1.358 0.000 2.359 29 G HA2 0.025 3.986 3.960 0.002 0.000 0.314 29 G HA3 0.025 3.986 3.960 0.002 0.000 0.314 29 G C -1.738 172.860 174.900 -0.505 0.000 1.364 29 G CA -1.056 43.317 45.100 -1.212 0.000 0.978 29 G HN 0.838 nan 8.290 nan 0.000 0.615 30 N N 0.262 118.992 118.700 0.050 0.000 2.374 30 N HA 0.353 5.094 4.740 0.002 0.000 0.241 30 N C 0.859 176.430 175.510 0.100 0.000 1.262 30 N CA 0.425 53.636 53.050 0.269 0.000 0.880 30 N CB 0.536 39.187 38.487 0.274 0.000 1.105 30 N HN 0.643 nan 8.380 nan 0.000 0.438 31 S N 0.703 116.473 115.700 0.117 0.000 2.563 31 S HA -0.002 4.470 4.470 0.002 0.000 0.294 31 S C 1.018 175.644 174.600 0.044 0.000 1.279 31 S CA 0.181 58.415 58.200 0.058 0.000 1.069 31 S CB 0.312 63.550 63.200 0.063 0.000 0.828 31 S HN 0.643 nan 8.310 nan 0.000 0.497 32 S N 0.567 116.276 115.700 0.015 0.000 2.931 32 S HA -0.176 4.296 4.470 0.002 0.000 0.271 32 S C 0.931 175.538 174.600 0.011 0.000 1.309 32 S CA 0.874 59.082 58.200 0.013 0.000 1.181 32 S CB -1.980 61.235 63.200 0.026 0.000 1.435 32 S HN 1.272 nan 8.310 nan 0.000 0.670 33 V N -0.718 119.197 119.914 0.001 0.000 2.970 33 V HA 0.535 4.657 4.120 0.002 0.000 0.260 33 V C 1.801 177.871 176.094 -0.041 0.000 1.100 33 V CA 1.545 63.838 62.300 -0.012 0.000 1.122 33 V CB -0.575 31.238 31.823 -0.016 0.000 0.721 33 V HN 1.881 nan 8.190 nan 0.000 0.483 34 G N -0.034 108.742 108.800 -0.040 0.000 2.145 34 G HA2 -0.195 3.767 3.960 0.002 0.000 0.145 34 G HA3 -0.195 3.767 3.960 0.002 0.000 0.145 34 G C 0.528 175.421 174.900 -0.011 0.000 1.017 34 G CA 0.257 45.346 45.100 -0.018 0.000 0.682 34 G HN 0.474 nan 8.290 nan 0.000 0.504 35 K N -0.180 120.180 120.400 -0.067 0.000 2.009 35 K HA -0.089 4.232 4.320 0.002 0.000 0.210 35 K C 2.566 179.146 176.600 -0.035 0.000 1.049 35 K CA 1.988 58.238 56.287 -0.062 0.000 0.929 35 K CB -0.335 32.106 32.500 -0.099 0.000 0.714 35 K HN 0.329 nan 8.250 nan 0.000 0.440 36 T N 0.921 115.382 114.554 -0.155 0.000 2.746 36 T HA -0.112 4.239 4.350 0.002 0.000 0.267 36 T C 2.149 176.582 174.700 -0.444 0.000 1.039 36 T CA 1.560 63.408 62.100 -0.420 0.000 1.142 36 T CB -0.216 68.357 68.868 -0.492 0.000 0.866 36 T HN 0.141 nan 8.240 nan 0.000 0.444 37 S N 0.819 116.415 115.700 -0.173 0.000 2.368 37 S HA -0.042 4.429 4.470 0.002 0.000 0.225 37 S C 1.627 176.289 174.600 0.105 0.000 1.030 37 S CA 0.933 59.121 58.200 -0.021 0.000 0.999 37 S CB -0.480 62.735 63.200 0.025 0.000 0.844 37 S HN 0.475 nan 8.310 nan 0.000 0.459 38 F N 1.699 121.642 119.950 -0.012 0.000 2.113 38 F HA -0.046 4.479 4.527 -0.004 0.000 0.297 38 F C 1.993 177.908 175.800 0.192 0.000 1.103 38 F CA 0.940 58.977 58.000 0.061 0.000 1.248 38 F CB -0.379 38.623 39.000 0.003 0.000 0.999 38 F HN 0.124 nan 8.300 nan 0.000 0.475 39 L N -0.459 120.999 121.223 0.391 0.000 2.012 39 L HA -0.236 4.106 4.340 0.002 0.000 0.210 39 L C 2.117 179.236 176.870 0.415 0.000 1.073 39 L CA 1.879 56.936 54.840 0.362 0.000 0.748 39 L CB -1.103 41.099 42.059 0.238 0.000 0.891 39 L HN 0.071 nan 8.230 nan 0.000 0.431 40 F N -0.248 119.759 119.950 0.095 0.000 2.234 40 F HA -0.084 4.444 4.527 0.002 0.000 0.299 40 F C 2.726 178.525 175.800 -0.001 0.000 1.087 40 F CA 1.187 59.203 58.000 0.028 0.000 1.340 40 F CB -1.028 37.982 39.000 0.016 0.000 1.031 40 F HN 0.164 nan 8.300 nan 0.000 0.500 41 R N -0.144 120.474 120.500 0.197 0.000 2.081 41 R HA -0.222 4.119 4.340 0.002 0.000 0.235 41 R C 2.168 178.483 176.300 0.025 0.000 1.131 41 R CA 1.409 57.542 56.100 0.055 0.000 0.960 41 R CB -1.472 28.812 30.300 -0.027 0.000 0.856 41 R HN 0.311 nan 8.270 nan 0.000 0.436 42 Y N 0.246 120.522 120.300 -0.040 0.000 2.181 42 Y HA -0.110 4.440 4.550 0.000 0.000 0.288 42 Y C 1.987 177.854 175.900 -0.055 0.000 1.146 42 Y CA 1.836 59.917 58.100 -0.031 0.000 1.164 42 Y CB -0.667 37.828 38.460 0.058 0.000 0.982 42 Y HN 0.152 nan 8.280 nan 0.000 0.515 43 A N 0.383 123.169 122.820 -0.057 0.000 1.865 43 A HA -0.226 4.095 4.320 0.002 0.000 0.217 43 A C 1.987 179.432 177.584 -0.231 0.000 1.191 43 A CA 2.146 54.074 52.037 -0.181 0.000 0.623 43 A CB -1.017 17.922 19.000 -0.102 0.000 0.826 43 A HN 0.551 nan 8.150 nan 0.000 0.444 44 D N 0.184 120.492 120.400 -0.155 0.000 2.104 44 D HA -0.138 4.503 4.640 0.002 0.000 0.194 44 D C 1.445 177.649 176.300 -0.161 0.000 0.994 44 D CA 1.538 55.452 54.000 -0.142 0.000 0.830 44 D CB -0.573 40.175 40.800 -0.087 0.000 0.959 44 D HN 0.379 nan 8.370 nan 0.000 0.452 45 D N -0.360 119.934 120.400 -0.177 0.000 2.158 45 D HA -0.122 4.519 4.640 0.002 0.000 0.197 45 D C 1.836 177.996 176.300 -0.232 0.000 0.995 45 D CA 1.737 55.627 54.000 -0.184 0.000 0.846 45 D CB -0.383 40.308 40.800 -0.182 0.000 0.941 45 D HN 0.353 nan 8.370 nan 0.000 0.456 46 T N -4.743 109.603 114.554 -0.347 0.000 3.145 46 T HA 0.276 4.628 4.350 0.002 0.000 0.255 46 T C 1.251 175.805 174.700 -0.242 0.000 1.039 46 T CA 0.329 62.228 62.100 -0.335 0.000 0.928 46 T CB -1.098 67.448 68.868 -0.536 0.000 1.029 46 T HN 0.265 nan 8.240 nan 0.000 0.554 47 F N 0.064 119.892 119.950 -0.203 0.000 3.074 47 F HA -0.126 4.402 4.527 0.002 0.000 0.287 47 F C 0.207 175.904 175.800 -0.170 0.000 0.932 47 F CA 0.216 58.121 58.000 -0.160 0.000 0.995 47 F CB -3.100 35.827 39.000 -0.122 0.000 0.966 47 F HN 0.585 nan 8.300 nan 0.000 0.721 48 T N 1.921 116.351 114.554 -0.206 0.000 2.856 48 T HA 0.695 5.046 4.350 0.002 0.000 0.283 48 T C -2.208 172.355 174.700 -0.228 0.000 1.008 48 T CA -0.644 61.336 62.100 -0.201 0.000 0.997 48 T CB 2.567 71.309 68.868 -0.210 0.000 0.992 48 T HN 0.558 nan 8.240 nan 0.000 0.454 49 P HA 0.561 nan 4.420 nan 0.000 0.274 49 P C -1.307 175.654 177.300 -0.565 0.000 1.237 49 P CA -0.566 62.279 63.100 -0.425 0.000 0.793 49 P CB 0.734 32.156 31.700 -0.464 0.000 0.977 50 A N 1.285 123.699 122.820 -0.676 0.000 2.380 50 A HA 0.766 5.088 4.320 0.002 0.000 0.315 50 A C -1.194 175.953 177.584 -0.728 0.000 1.101 50 A CA -0.549 51.141 52.037 -0.578 0.000 0.771 50 A CB 0.730 19.531 19.000 -0.332 0.000 1.287 50 A HN 0.375 nan 8.150 nan 0.000 0.436 51 F N 0.459 120.452 119.950 0.073 0.000 2.495 51 F HA 0.607 5.136 4.527 0.003 0.000 0.327 51 F C -0.105 175.770 175.800 0.125 0.000 1.103 51 F CA -0.796 57.261 58.000 0.094 0.000 0.949 51 F CB 2.369 41.450 39.000 0.134 0.000 1.142 51 F HN 0.244 nan 8.300 nan 0.000 0.457 52 V N 1.848 121.937 119.914 0.292 0.000 2.483 52 V HA 0.562 4.683 4.120 0.002 0.000 0.297 52 V C -0.551 175.659 176.094 0.193 0.000 1.027 52 V CA -0.568 61.874 62.300 0.237 0.000 0.855 52 V CB 1.664 33.621 31.823 0.224 0.000 0.995 52 V HN 0.800 nan 8.190 nan 0.000 0.424 53 S N 2.824 118.627 115.700 0.171 0.000 2.536 53 S HA 0.728 5.199 4.470 0.002 0.000 0.298 53 S C -0.279 174.398 174.600 0.129 0.000 1.083 53 S CA -0.333 57.941 58.200 0.124 0.000 0.995 53 S CB 1.809 65.063 63.200 0.090 0.000 1.058 53 S HN 0.767 nan 8.310 nan 0.000 0.488 54 T N 3.019 117.636 114.554 0.104 0.000 2.794 54 T HA 0.584 4.935 4.350 0.002 0.000 0.280 54 T C -0.862 173.904 174.700 0.109 0.000 0.987 54 T CA -0.429 61.744 62.100 0.123 0.000 0.993 54 T CB 1.244 70.166 68.868 0.091 0.000 0.939 54 T HN 0.414 nan 8.240 nan 0.000 0.449 55 V N 2.932 122.960 119.914 0.191 0.000 2.555 55 V HA 0.775 4.897 4.120 0.002 0.000 0.302 55 V C 0.948 177.216 176.094 0.290 0.000 1.038 55 V CA 0.142 62.517 62.300 0.126 0.000 0.887 55 V CB 1.040 32.874 31.823 0.018 0.000 0.991 55 V HN 1.251 nan 8.190 nan 0.000 0.434 56 G N 4.046 112.976 108.800 0.215 0.000 2.574 56 G HA2 -0.269 3.692 3.960 0.002 0.000 0.282 56 G HA3 -0.269 3.692 3.960 0.002 0.000 0.282 56 G C 0.783 175.811 174.900 0.213 0.000 1.257 56 G CA 0.603 45.931 45.100 0.380 0.000 0.956 56 G HN 0.645 nan 8.290 nan 0.000 0.560 57 I N 1.064 121.718 120.570 0.140 0.000 2.113 57 I HA -0.026 4.145 4.170 0.002 0.000 0.238 57 I C 1.813 177.856 176.117 -0.123 0.000 1.070 57 I CA 2.540 63.822 61.300 -0.029 0.000 1.332 57 I CB -0.293 37.658 38.000 -0.082 0.000 1.044 57 I HN 0.695 nan 8.210 nan 0.000 0.402 58 D N -1.642 118.548 120.400 -0.350 0.000 2.704 58 D HA 0.095 4.737 4.640 0.002 0.000 0.291 58 D C -0.461 175.665 176.300 -0.290 0.000 1.610 58 D CA -0.401 53.431 54.000 -0.279 0.000 0.807 58 D CB -0.930 39.709 40.800 -0.268 0.000 1.233 58 D HN -0.016 nan 8.370 nan 0.000 0.445 59 F N 1.436 121.476 119.950 0.150 0.000 2.396 59 F HA 0.488 5.016 4.527 0.002 0.000 0.343 59 F C 1.061 177.009 175.800 0.246 0.000 1.104 59 F CA -0.444 57.648 58.000 0.153 0.000 1.161 59 F CB 1.096 40.213 39.000 0.195 0.000 1.146 59 F HN -0.394 nan 8.300 nan 0.000 0.522 60 K N 2.411 123.037 120.400 0.377 0.000 2.259 60 K HA 0.642 4.963 4.320 0.002 0.000 0.252 60 K C -1.078 175.770 176.600 0.413 0.000 0.936 60 K CA -0.784 55.691 56.287 0.314 0.000 0.810 60 K CB 2.562 35.172 32.500 0.183 0.000 1.143 60 K HN 0.348 nan 8.250 nan 0.000 0.427 61 V N 2.908 123.012 119.914 0.316 0.000 2.417 61 V HA 0.373 4.494 4.120 0.002 0.000 0.291 61 V C -0.346 175.867 176.094 0.200 0.000 1.024 61 V CA -0.828 61.617 62.300 0.241 0.000 0.861 61 V CB 1.319 33.203 31.823 0.102 0.000 0.985 61 V HN 0.574 nan 8.190 nan 0.000 0.436 62 K N 2.816 123.330 120.400 0.190 0.000 2.413 62 K HA 0.733 5.054 4.320 0.002 0.000 0.257 62 K C -0.850 175.856 176.600 0.177 0.000 0.946 62 K CA -0.458 55.958 56.287 0.215 0.000 0.823 62 K CB 2.151 34.772 32.500 0.201 0.000 1.109 62 K HN 0.712 nan 8.250 nan 0.000 0.427 63 T N 1.252 115.911 114.554 0.175 0.000 2.881 63 T HA 0.397 4.748 4.350 0.002 0.000 0.290 63 T C -0.846 173.869 174.700 0.024 0.000 1.000 63 T CA -0.718 61.405 62.100 0.039 0.000 0.978 63 T CB 1.606 70.469 68.868 -0.007 0.000 0.997 63 T HN 0.144 nan 8.240 nan 0.000 0.443 64 V N 3.469 123.319 119.914 -0.107 0.000 2.487 64 V HA 0.479 4.600 4.120 0.002 0.000 0.298 64 V C -1.344 174.656 176.094 -0.156 0.000 1.028 64 V CA -0.936 61.325 62.300 -0.063 0.000 0.860 64 V CB 1.189 33.007 31.823 -0.009 0.000 0.991 64 V HN 0.835 nan 8.190 nan 0.000 0.427 65 Y N 4.086 124.474 120.300 0.147 0.000 2.341 65 Y HA 0.661 5.213 4.550 0.003 0.000 0.337 65 Y C 0.519 176.430 175.900 0.018 0.000 1.014 65 Y CA -0.853 57.338 58.100 0.150 0.000 1.111 65 Y CB 1.435 40.069 38.460 0.291 0.000 1.194 65 Y HN 0.388 nan 8.280 nan 0.000 0.462 66 R N 2.984 123.586 120.500 0.169 0.000 2.343 66 R HA 0.271 4.613 4.340 0.002 0.000 0.320 66 R C 0.042 176.417 176.300 0.124 0.000 0.956 66 R CA -0.407 55.705 56.100 0.020 0.000 0.836 66 R CB 0.635 30.974 30.300 0.065 0.000 1.151 66 R HN 0.982 nan 8.270 nan 0.000 0.450 67 H N 1.502 120.595 119.070 0.038 0.000 2.329 67 H HA -0.054 4.503 4.556 0.003 0.000 0.306 67 H C 2.037 177.347 175.328 -0.030 0.000 1.062 67 H CA 1.356 57.389 56.048 -0.024 0.000 1.364 67 H CB 0.524 30.214 29.762 -0.120 0.000 1.409 67 H HN 0.742 nan 8.280 nan 0.000 0.519 68 E N 2.238 122.486 120.200 0.080 0.000 2.110 68 E HA -0.136 4.216 4.350 0.002 0.000 0.193 68 E C 1.808 178.448 176.600 0.068 0.000 0.988 68 E CA 1.327 57.750 56.400 0.038 0.000 0.804 68 E CB -0.414 29.292 29.700 0.009 0.000 0.745 68 E HN 0.480 nan 8.360 nan 0.000 0.458 69 K N -1.227 119.226 120.400 0.089 0.000 2.426 69 K HA 0.076 4.398 4.320 0.002 0.000 0.193 69 K C -0.012 176.708 176.600 0.202 0.000 1.028 69 K CA 0.057 56.422 56.287 0.130 0.000 1.047 69 K CB 0.536 33.105 32.500 0.115 0.000 0.821 69 K HN 0.063 nan 8.250 nan 0.000 0.513 70 R N 0.217 120.821 120.500 0.173 0.000 3.332 70 R HA -0.115 4.227 4.340 0.002 0.000 0.263 70 R C -0.654 175.796 176.300 0.249 0.000 1.053 70 R CA 0.752 56.952 56.100 0.166 0.000 0.705 70 R CB -2.863 27.483 30.300 0.077 0.000 1.166 70 R HN 0.216 nan 8.270 nan 0.000 0.427 71 V N -2.622 117.432 119.914 0.232 0.000 2.656 71 V HA 0.680 4.801 4.120 0.002 0.000 0.307 71 V C 0.057 176.229 176.094 0.130 0.000 1.051 71 V CA -1.063 61.361 62.300 0.206 0.000 0.893 71 V CB 2.911 34.811 31.823 0.127 0.000 0.999 71 V HN 0.259 nan 8.190 nan 0.000 0.426 72 K N 4.989 125.434 120.400 0.075 0.000 2.293 72 K HA 0.685 5.006 4.320 0.002 0.000 0.267 72 K C -1.347 175.169 176.600 -0.141 0.000 1.010 72 K CA -0.717 55.533 56.287 -0.060 0.000 0.875 72 K CB 1.320 33.814 32.500 -0.010 0.000 1.106 72 K HN 0.892 nan 8.250 nan 0.000 0.450 73 L N 4.132 125.224 121.223 -0.218 0.000 2.296 73 L HA 0.457 4.798 4.340 0.002 0.000 0.286 73 L C -0.412 176.384 176.870 -0.122 0.000 1.023 73 L CA -0.689 54.023 54.840 -0.212 0.000 0.812 73 L CB 1.636 43.456 42.059 -0.399 0.000 1.223 73 L HN 0.655 nan 8.230 nan 0.000 0.421 74 Q N 3.175 122.961 119.800 -0.023 0.000 2.315 74 Q HA 0.592 4.934 4.340 0.002 0.000 0.273 74 Q C -1.610 174.549 176.000 0.265 0.000 1.053 74 Q CA -0.564 55.305 55.803 0.110 0.000 0.817 74 Q CB 2.971 31.798 28.738 0.148 0.000 1.326 74 Q HN 0.606 nan 8.270 nan 0.000 0.423 75 I N 2.935 123.640 120.570 0.225 0.000 2.377 75 I HA 0.402 4.573 4.170 0.002 0.000 0.293 75 I C -0.947 175.239 176.117 0.116 0.000 0.987 75 I CA -0.545 60.865 61.300 0.184 0.000 1.185 75 I CB 1.142 39.189 38.000 0.079 0.000 1.341 75 I HN 0.576 nan 8.210 nan 0.000 0.455 76 W N 7.392 128.410 121.300 -0.470 0.000 2.424 76 W HA 0.333 4.995 4.660 0.003 0.000 0.318 76 W C -0.875 175.469 176.519 -0.291 0.000 1.016 76 W CA -1.021 55.967 57.345 -0.596 0.000 1.268 76 W CB 1.313 29.939 29.460 -1.390 0.000 1.297 76 W HN 0.448 nan 8.180 nan 0.000 0.428 77 D N 3.320 123.539 120.400 -0.302 0.000 2.548 77 D HA -0.083 4.559 4.640 0.002 0.000 0.231 77 D C 1.540 177.545 176.300 -0.492 0.000 1.142 77 D CA 0.866 54.678 54.000 -0.312 0.000 0.866 77 D CB 1.502 42.206 40.800 -0.159 0.000 1.190 77 D HN 0.366 nan 8.370 nan 0.000 0.469 78 T N 1.777 116.213 114.554 -0.196 0.000 2.720 78 T HA -0.195 4.156 4.350 0.002 0.000 0.268 78 T C 1.775 176.396 174.700 -0.132 0.000 1.037 78 T CA 1.714 63.791 62.100 -0.038 0.000 1.144 78 T CB -0.051 68.918 68.868 0.167 0.000 0.864 78 T HN 0.546 nan 8.240 nan 0.000 0.444 79 A N 1.139 123.894 122.820 -0.109 0.000 1.972 79 A HA 0.152 4.473 4.320 0.002 0.000 0.219 79 A C 2.590 179.909 177.584 -0.441 0.000 1.169 79 A CA 1.729 53.721 52.037 -0.075 0.000 0.635 79 A CB -1.181 17.934 19.000 0.192 0.000 0.810 79 A HN 0.521 nan 8.150 nan 0.000 0.446 80 G N -0.913 107.453 108.800 -0.723 0.000 2.402 80 G HA2 -0.198 3.763 3.960 0.002 0.000 0.216 80 G HA3 -0.198 3.763 3.960 0.002 0.000 0.216 80 G C 1.570 176.034 174.900 -0.728 0.000 1.162 80 G CA 0.874 45.233 45.100 -1.235 0.000 0.777 80 G HN 0.618 nan 8.290 nan 0.000 0.539 81 Q N 0.081 119.449 119.800 -0.720 0.000 2.170 81 Q HA -0.089 4.253 4.340 0.002 0.000 0.203 81 Q C 2.349 178.325 176.000 -0.040 0.000 0.976 81 Q CA 1.208 56.916 55.803 -0.157 0.000 0.858 81 Q CB -0.073 28.660 28.738 -0.008 0.000 0.907 81 Q HN 0.613 nan 8.270 nan 0.000 0.433 82 E N -0.134 119.972 120.200 -0.157 0.000 2.347 82 E HA -0.089 4.262 4.350 0.002 0.000 0.196 82 E C 1.719 178.211 176.600 -0.180 0.000 1.008 82 E CA 0.412 56.731 56.400 -0.136 0.000 0.852 82 E CB 0.259 29.881 29.700 -0.129 0.000 0.783 82 E HN 0.218 nan 8.360 nan 0.000 0.505 83 R N -0.323 119.999 120.500 -0.297 0.000 2.221 83 R HA 0.110 4.451 4.340 0.002 0.000 0.195 83 R C 0.082 176.067 176.300 -0.524 0.000 0.956 83 R CA 0.427 56.239 56.100 -0.480 0.000 1.064 83 R CB 0.351 30.164 30.300 -0.810 0.000 1.049 83 R HN 0.147 nan 8.270 nan 0.000 0.534 84 Y N 0.439 120.763 120.300 0.040 0.000 2.447 84 Y HA 0.221 4.772 4.550 0.002 0.000 0.325 84 Y C 1.390 177.396 175.900 0.176 0.000 0.976 84 Y CA -0.561 57.622 58.100 0.138 0.000 1.280 84 Y CB 1.672 40.272 38.460 0.234 0.000 1.104 84 Y HN -0.242 nan 8.280 nan 0.000 0.486 85 R N 0.419 121.051 120.500 0.220 0.000 2.070 85 R HA -0.132 4.210 4.340 0.002 0.000 0.233 85 R C 2.048 178.468 176.300 0.200 0.000 1.137 85 R CA 2.496 58.704 56.100 0.180 0.000 0.945 85 R CB -1.054 29.308 30.300 0.102 0.000 0.845 85 R HN 0.924 nan 8.270 nan 0.000 0.430 86 T N -1.175 113.483 114.554 0.174 0.000 2.821 86 T HA 0.045 4.397 4.350 0.002 0.000 0.267 86 T C 2.196 176.965 174.700 0.115 0.000 1.046 86 T CA 1.617 63.794 62.100 0.129 0.000 1.139 86 T CB -0.396 68.527 68.868 0.091 0.000 0.871 86 T HN 0.433 nan 8.240 nan 0.000 0.454 87 I N 1.562 122.194 120.570 0.102 0.000 2.252 87 I HA -0.144 4.027 4.170 0.002 0.000 0.245 87 I C 2.865 179.009 176.117 0.044 0.000 1.102 87 I CA 1.417 62.679 61.300 -0.063 0.000 1.385 87 I CB -0.668 37.146 38.000 -0.310 0.000 1.064 87 I HN 0.319 nan 8.210 nan 0.000 0.414 88 T N -0.081 114.679 114.554 0.342 0.000 2.737 88 T HA -0.177 4.175 4.350 0.002 0.000 0.265 88 T C 2.009 177.052 174.700 0.572 0.000 1.038 88 T CA 2.108 64.577 62.100 0.615 0.000 1.144 88 T CB -0.560 68.702 68.868 0.656 0.000 0.866 88 T HN 0.555 nan 8.240 nan 0.000 0.434 89 T N 1.219 115.992 114.554 0.366 0.000 2.788 89 T HA -0.010 4.341 4.350 0.002 0.000 0.268 89 T C 2.251 177.113 174.700 0.270 0.000 1.044 89 T CA 1.210 63.491 62.100 0.302 0.000 1.139 89 T CB -0.620 68.358 68.868 0.183 0.000 0.867 89 T HN 0.324 nan 8.240 nan 0.000 0.454 90 A N 0.451 123.389 122.820 0.197 0.000 1.933 90 A HA -0.008 4.314 4.320 0.002 0.000 0.218 90 A C 2.173 179.858 177.584 0.168 0.000 1.175 90 A CA 1.640 53.759 52.037 0.135 0.000 0.628 90 A CB -1.279 17.755 19.000 0.058 0.000 0.814 90 A HN 0.663 nan 8.150 nan 0.000 0.444 91 Y N -0.893 119.450 120.300 0.071 0.000 2.128 91 Y HA -0.268 4.283 4.550 0.001 0.000 0.284 91 Y C 2.101 178.036 175.900 0.059 0.000 1.154 91 Y CA 2.016 60.132 58.100 0.026 0.000 1.149 91 Y CB -0.564 37.921 38.460 0.042 0.000 0.976 91 Y HN 0.378 nan 8.280 nan 0.000 0.505 92 Y N -0.075 120.314 120.300 0.149 0.000 2.337 92 Y HA 0.007 4.558 4.550 0.002 0.000 0.293 92 Y C 1.312 177.284 175.900 0.120 0.000 1.123 92 Y CA 0.932 59.107 58.100 0.124 0.000 1.201 92 Y CB -0.359 38.259 38.460 0.263 0.000 1.011 92 Y HN -0.148 nan 8.280 nan 0.000 0.545 93 R N 1.080 121.738 120.500 0.262 0.000 2.486 93 R HA 0.114 4.455 4.340 0.002 0.000 0.303 93 R C 0.994 177.367 176.300 0.122 0.000 0.958 93 R CA 0.853 57.064 56.100 0.185 0.000 1.077 93 R CB -0.547 29.835 30.300 0.137 0.000 0.921 93 R HN 0.520 nan 8.270 nan 0.000 0.406 94 G N 2.422 111.311 108.800 0.149 0.000 2.153 94 G HA2 -0.301 3.661 3.960 0.002 0.000 0.252 94 G HA3 -0.301 3.661 3.960 0.002 0.000 0.252 94 G C 0.227 175.163 174.900 0.061 0.000 0.994 94 G CA 0.166 45.321 45.100 0.090 0.000 0.698 94 G HN 0.957 nan 8.290 nan 0.000 0.521 95 A N -0.223 122.644 122.820 0.079 0.000 2.511 95 A HA 0.645 4.966 4.320 0.002 0.000 0.242 95 A C 1.457 179.099 177.584 0.097 0.000 1.069 95 A CA 0.854 52.837 52.037 -0.090 0.000 0.763 95 A CB 0.160 18.930 19.000 -0.383 0.000 1.001 95 A HN 0.322 nan 8.150 nan 0.000 0.498 96 M N 1.836 121.470 119.600 0.057 0.000 2.466 96 M HA 0.155 4.636 4.480 0.002 0.000 0.265 96 M C 1.000 177.444 176.300 0.241 0.000 1.122 96 M CA 1.266 56.762 55.300 0.327 0.000 1.157 96 M CB -0.737 32.026 32.600 0.272 0.000 1.352 96 M HN 0.828 nan 8.290 nan 0.000 0.464 97 G N -0.393 108.360 108.800 -0.078 0.000 2.704 97 G HA2 0.615 4.576 3.960 0.002 0.000 0.293 97 G HA3 0.615 4.576 3.960 0.002 0.000 0.293 97 G C -1.914 172.731 174.900 -0.425 0.000 1.421 97 G CA -0.492 44.551 45.100 -0.094 0.000 0.870 97 G HN 0.068 nan 8.290 nan 0.000 0.492 98 F N 0.379 120.303 119.950 -0.043 0.000 2.551 98 F HA 0.526 5.054 4.527 0.001 0.000 0.316 98 F C -0.038 175.673 175.800 -0.148 0.000 1.089 98 F CA -1.072 56.874 58.000 -0.091 0.000 0.915 98 F CB 2.347 41.279 39.000 -0.114 0.000 1.186 98 F HN 0.079 nan 8.300 nan 0.000 0.456 99 I N 4.380 124.955 120.570 0.008 0.000 2.301 99 I HA 0.231 4.402 4.170 0.002 0.000 0.292 99 I C -0.392 175.644 176.117 -0.135 0.000 1.046 99 I CA -0.322 60.888 61.300 -0.150 0.000 1.282 99 I CB 1.050 38.862 38.000 -0.313 0.000 1.409 99 I HN 0.505 nan 8.210 nan 0.000 0.484 100 L N 7.845 128.969 121.223 -0.164 0.000 2.264 100 L HA 0.467 4.808 4.340 0.002 0.000 0.287 100 L C -0.370 176.422 176.870 -0.129 0.000 1.039 100 L CA -0.233 54.506 54.840 -0.169 0.000 0.829 100 L CB 0.904 42.859 42.059 -0.173 0.000 1.211 100 L HN 0.595 nan 8.230 nan 0.000 0.427 101 M N 5.580 125.054 119.600 -0.211 0.000 2.336 101 M HA 0.411 4.892 4.480 0.002 0.000 0.342 101 M C -1.332 174.966 176.300 -0.004 0.000 1.128 101 M CA -0.595 54.589 55.300 -0.193 0.000 1.016 101 M CB 1.343 33.741 32.600 -0.336 0.000 1.665 101 M HN 0.581 nan 8.290 nan 0.000 0.445 102 Y N 0.692 120.974 120.300 -0.031 0.000 2.693 102 Y HA 0.768 5.319 4.550 0.001 0.000 0.331 102 Y C -1.458 174.463 175.900 0.036 0.000 1.092 102 Y CA -1.319 56.816 58.100 0.057 0.000 1.131 102 Y CB 0.912 39.502 38.460 0.216 0.000 1.318 102 Y HN 0.554 nan 8.280 nan 0.000 0.510 103 D N 1.376 121.880 120.400 0.172 0.000 2.425 103 D HA 0.190 4.832 4.640 0.002 0.000 0.240 103 D C 0.692 177.077 176.300 0.141 0.000 1.080 103 D CA -0.710 53.314 54.000 0.041 0.000 0.836 103 D CB 1.339 42.183 40.800 0.073 0.000 1.125 103 D HN 0.793 nan 8.370 nan 0.000 0.525 104 I N 1.543 122.113 120.570 -0.000 0.000 2.700 104 I HA -0.096 4.075 4.170 0.002 0.000 0.261 104 I C 1.369 177.537 176.117 0.084 0.000 1.219 104 I CA 1.427 62.778 61.300 0.085 0.000 1.463 104 I CB -0.401 37.600 38.000 0.002 0.000 1.092 104 I HN 0.349 nan 8.210 nan 0.000 0.452 105 T N -2.075 112.517 114.554 0.063 0.000 3.144 105 T HA 0.119 4.471 4.350 0.002 0.000 0.249 105 T C 0.605 175.350 174.700 0.075 0.000 1.089 105 T CA -0.349 61.784 62.100 0.055 0.000 0.989 105 T CB -0.547 68.341 68.868 0.034 0.000 0.992 105 T HN 0.479 nan 8.240 nan 0.000 0.540 106 N N 1.069 119.839 118.700 0.116 0.000 2.540 106 N HA 0.144 4.885 4.740 0.002 0.000 0.275 106 N C 0.364 175.974 175.510 0.166 0.000 1.053 106 N CA -0.177 52.947 53.050 0.124 0.000 0.876 106 N CB 2.126 40.684 38.487 0.118 0.000 1.284 106 N HN 0.361 nan 8.380 nan 0.000 0.518 107 E N 1.422 121.700 120.200 0.131 0.000 2.110 107 E HA -0.219 4.132 4.350 0.002 0.000 0.193 107 E C 1.169 177.871 176.600 0.171 0.000 0.988 107 E CA 1.319 57.810 56.400 0.151 0.000 0.804 107 E CB 0.318 30.079 29.700 0.102 0.000 0.745 107 E HN 0.590 nan 8.360 nan 0.000 0.458 108 E N 0.026 120.303 120.200 0.127 0.000 2.110 108 E HA -0.192 4.159 4.350 0.002 0.000 0.193 108 E C 2.025 178.708 176.600 0.139 0.000 0.988 108 E CA 1.518 57.981 56.400 0.105 0.000 0.804 108 E CB -0.591 29.158 29.700 0.081 0.000 0.745 108 E HN 0.558 nan 8.360 nan 0.000 0.458 109 S N -0.748 115.067 115.700 0.191 0.000 2.382 109 S HA -0.129 4.342 4.470 0.002 0.000 0.228 109 S C 1.900 176.664 174.600 0.273 0.000 1.027 109 S CA 1.334 59.683 58.200 0.249 0.000 0.991 109 S CB -0.746 62.611 63.200 0.263 0.000 0.823 109 S HN 0.543 nan 8.310 nan 0.000 0.469 110 F N 3.413 123.397 119.950 0.057 0.000 2.206 110 F HA 0.161 4.697 4.527 0.015 0.000 0.298 110 F C 1.938 177.679 175.800 -0.099 0.000 1.090 110 F CA 1.066 58.959 58.000 -0.178 0.000 1.323 110 F CB -0.568 38.248 39.000 -0.308 0.000 1.028 110 F HN 0.149 nan 8.300 nan 0.000 0.492 111 N N 0.695 119.351 118.700 -0.072 0.000 2.381 111 N HA -0.073 4.668 4.740 0.002 0.000 0.182 111 N C 1.816 177.240 175.510 -0.143 0.000 1.025 111 N CA 1.089 54.045 53.050 -0.157 0.000 0.888 111 N CB -0.495 37.971 38.487 -0.035 0.000 0.965 111 N HN 0.378 nan 8.380 nan 0.000 0.438 112 A N 0.259 123.058 122.820 -0.035 0.000 2.206 112 A HA 0.062 4.384 4.320 0.002 0.000 0.211 112 A C 2.267 179.893 177.584 0.070 0.000 1.158 112 A CA 0.281 52.321 52.037 0.006 0.000 0.761 112 A CB -0.213 18.880 19.000 0.154 0.000 0.801 112 A HN 0.054 nan 8.150 nan 0.000 0.473 113 V N -0.285 119.631 119.914 0.003 0.000 2.343 113 V HA -0.303 3.818 4.120 0.002 0.000 0.247 113 V C 3.294 179.421 176.094 0.054 0.000 1.051 113 V CA 2.537 64.883 62.300 0.077 0.000 1.036 113 V CB -1.252 30.486 31.823 -0.141 0.000 0.654 113 V HN 0.769 nan 8.190 nan 0.000 0.451 114 Q N 0.104 119.851 119.800 -0.089 0.000 2.077 114 Q HA -0.393 3.949 4.340 0.002 0.000 0.206 114 Q C 1.768 177.733 176.000 -0.058 0.000 0.989 114 Q CA 2.609 58.364 55.803 -0.079 0.000 0.853 114 Q CB -1.203 27.456 28.738 -0.132 0.000 0.907 114 Q HN 0.815 nan 8.270 nan 0.000 0.418 115 D N -1.124 119.207 120.400 -0.116 0.000 2.144 115 D HA -0.099 4.542 4.640 0.002 0.000 0.200 115 D C 1.555 177.727 176.300 -0.214 0.000 0.978 115 D CA 1.175 55.049 54.000 -0.211 0.000 0.833 115 D CB -0.241 40.362 40.800 -0.329 0.000 0.961 115 D HN 0.776 nan 8.370 nan 0.000 0.470 116 W N 1.353 122.627 121.300 -0.044 0.000 2.418 116 W HA 0.059 4.720 4.660 0.003 0.000 0.292 116 W C 2.550 179.029 176.519 -0.066 0.000 1.213 116 W CA 0.661 57.983 57.345 -0.039 0.000 1.283 116 W CB -0.178 29.278 29.460 -0.007 0.000 1.119 116 W HN -0.068 nan 8.180 nan 0.000 0.542 117 A N -0.009 122.934 122.820 0.205 0.000 1.908 117 A HA -0.210 4.112 4.320 0.002 0.000 0.218 117 A C 1.859 179.483 177.584 0.066 0.000 1.181 117 A CA 2.412 54.569 52.037 0.200 0.000 0.627 117 A CB -1.259 17.891 19.000 0.249 0.000 0.818 117 A HN 0.218 nan 8.150 nan 0.000 0.445 118 T N -0.659 113.895 114.554 -0.000 0.000 2.746 118 T HA -0.161 4.190 4.350 0.002 0.000 0.267 118 T C 2.097 176.745 174.700 -0.086 0.000 1.039 118 T CA 1.687 63.757 62.100 -0.051 0.000 1.142 118 T CB -0.261 68.558 68.868 -0.082 0.000 0.866 118 T HN 0.545 nan 8.240 nan 0.000 0.444 119 Q N 0.877 120.610 119.800 -0.111 0.000 2.045 119 Q HA -0.128 4.213 4.340 0.002 0.000 0.206 119 Q C 2.081 177.939 176.000 -0.236 0.000 0.991 119 Q CA 1.571 57.256 55.803 -0.197 0.000 0.851 119 Q CB -0.654 28.011 28.738 -0.122 0.000 0.911 119 Q HN 0.356 nan 8.270 nan 0.000 0.418 120 I N 0.599 121.047 120.570 -0.204 0.000 2.208 120 I HA -0.279 3.893 4.170 0.002 0.000 0.245 120 I C 1.960 178.020 176.117 -0.095 0.000 1.097 120 I CA 1.612 62.717 61.300 -0.325 0.000 1.363 120 I CB -1.136 36.568 38.000 -0.494 0.000 1.051 120 I HN 0.248 nan 8.210 nan 0.000 0.413 121 K N 0.000 120.370 120.400 -0.051 0.000 2.103 121 K HA -0.029 4.293 4.320 0.002 0.000 0.204 121 K C 2.086 178.689 176.600 0.005 0.000 1.052 121 K CA 1.147 57.433 56.287 -0.002 0.000 0.945 121 K CB -0.680 31.818 32.500 -0.003 0.000 0.722 121 K HN 0.306 nan 8.250 nan 0.000 0.443 122 T N 0.909 115.446 114.554 -0.029 0.000 2.643 122 T HA -0.140 4.212 4.350 0.002 0.000 0.264 122 T C 1.736 176.442 174.700 0.010 0.000 1.045 122 T CA 1.598 63.683 62.100 -0.026 0.000 1.155 122 T CB -0.311 68.513 68.868 -0.073 0.000 0.863 122 T HN 0.172 nan 8.240 nan 0.000 0.420 123 Y N 1.105 121.403 120.300 -0.003 0.000 2.510 123 Y HA 0.368 4.920 4.550 0.002 0.000 0.273 123 Y C 1.480 177.511 175.900 0.219 0.000 1.119 123 Y CA -0.428 57.717 58.100 0.074 0.000 1.286 123 Y CB 0.120 38.560 38.460 -0.033 0.000 1.061 123 Y HN 0.066 nan 8.280 nan 0.000 0.542 124 S N -1.562 114.296 115.700 0.263 0.000 2.726 124 S HA 0.201 4.673 4.470 0.002 0.000 0.308 124 S C -1.255 173.557 174.600 0.353 0.000 1.115 124 S CA -0.917 57.514 58.200 0.386 0.000 0.965 124 S CB 0.861 64.445 63.200 0.640 0.000 1.145 124 S HN 0.282 nan 8.310 nan 0.000 0.532 125 W N 2.509 123.918 121.300 0.181 0.000 2.391 125 W HA 0.164 4.825 4.660 0.002 0.000 0.339 125 W C 1.120 177.718 176.519 0.132 0.000 1.252 125 W CA 0.511 57.935 57.345 0.132 0.000 1.304 125 W CB -0.869 28.659 29.460 0.114 0.000 1.179 125 W HN 0.990 nan 8.180 nan 0.000 0.567 126 D N 2.718 123.066 120.400 -0.087 0.000 2.149 126 D HA -0.324 4.317 4.640 0.002 0.000 0.194 126 D C 1.465 177.433 176.300 -0.554 0.000 1.001 126 D CA 2.271 56.120 54.000 -0.251 0.000 0.849 126 D CB -0.961 39.776 40.800 -0.106 0.000 0.939 126 D HN 0.750 nan 8.370 nan 0.000 0.449 127 N N -0.694 117.191 118.700 -1.359 0.000 2.295 127 N HA 0.588 5.330 4.740 0.002 0.000 0.221 127 N C 0.858 175.699 175.510 -1.114 0.000 1.129 127 N CA 0.760 53.077 53.050 -1.222 0.000 0.836 127 N CB 0.097 37.840 38.487 -1.239 0.000 1.040 127 N HN 0.869 nan 8.380 nan 0.000 0.494 128 A N 0.897 123.337 122.820 -0.633 0.000 2.522 128 A HA 0.367 4.689 4.320 0.002 0.000 0.256 128 A C 0.178 177.782 177.584 0.033 0.000 1.086 128 A CA -0.005 52.019 52.037 -0.022 0.000 0.763 128 A CB 0.198 19.410 19.000 0.353 0.000 1.024 128 A HN 0.506 nan 8.150 nan 0.000 0.502 129 Q N 1.074 120.919 119.800 0.074 0.000 2.293 129 Q HA 0.469 4.811 4.340 0.002 0.000 0.251 129 Q C -0.510 175.540 176.000 0.084 0.000 0.930 129 Q CA -0.106 55.738 55.803 0.068 0.000 0.893 129 Q CB 1.532 30.302 28.738 0.053 0.000 1.215 129 Q HN 0.456 nan 8.270 nan 0.000 0.425 130 V N 3.648 123.572 119.914 0.016 0.000 2.588 130 V HA 0.507 4.629 4.120 0.002 0.000 0.304 130 V C -0.157 175.857 176.094 -0.133 0.000 1.042 130 V CA -0.687 61.511 62.300 -0.170 0.000 0.877 130 V CB 2.035 33.394 31.823 -0.773 0.000 0.996 130 V HN 0.591 nan 8.190 nan 0.000 0.425 131 I N 4.973 125.467 120.570 -0.127 0.000 2.362 131 I HA 0.356 4.527 4.170 0.002 0.000 0.289 131 I C -0.608 175.466 176.117 -0.073 0.000 0.994 131 I CA -0.736 60.528 61.300 -0.059 0.000 1.158 131 I CB 1.764 39.708 38.000 -0.094 0.000 1.315 131 I HN 0.413 nan 8.210 nan 0.000 0.451 132 L N 8.698 129.990 121.223 0.116 0.000 2.313 132 L HA 0.341 4.682 4.340 0.002 0.000 0.282 132 L C -0.486 176.470 176.870 0.143 0.000 1.092 132 L CA 0.226 55.224 54.840 0.263 0.000 0.831 132 L CB 0.941 43.375 42.059 0.625 0.000 1.159 132 L HN 0.331 nan 8.230 nan 0.000 0.442 133 V N 5.014 124.907 119.914 -0.035 0.000 2.444 133 V HA 0.507 4.628 4.120 0.002 0.000 0.294 133 V C 0.664 176.481 176.094 -0.462 0.000 1.022 133 V CA -0.535 61.583 62.300 -0.303 0.000 0.850 133 V CB 1.409 32.964 31.823 -0.447 0.000 0.992 133 V HN 0.884 nan 8.190 nan 0.000 0.426 134 G N 3.199 111.606 108.800 -0.656 0.000 2.519 134 G HA2 0.252 4.213 3.960 0.002 0.000 0.306 134 G HA3 0.252 4.213 3.960 0.002 0.000 0.306 134 G C -0.113 174.441 174.900 -0.576 0.000 0.965 134 G CA -0.168 44.266 45.100 -1.110 0.000 1.291 134 G HN 0.633 nan 8.290 nan 0.000 0.450 135 N N 1.345 119.754 118.700 -0.486 0.000 2.408 135 N HA 0.243 4.984 4.740 0.002 0.000 0.260 135 N C 0.748 176.171 175.510 -0.144 0.000 1.242 135 N CA -0.378 52.533 53.050 -0.232 0.000 0.959 135 N CB 0.401 38.779 38.487 -0.182 0.000 1.201 135 N HN 0.519 nan 8.380 nan 0.000 0.511 136 K N -0.382 119.982 120.400 -0.060 0.000 3.251 136 K HA -0.176 4.146 4.320 0.002 0.000 0.282 136 K C 0.881 177.460 176.600 -0.035 0.000 1.201 136 K CA 0.770 57.039 56.287 -0.031 0.000 0.827 136 K CB -2.660 29.827 32.500 -0.022 0.000 1.286 136 K HN 0.714 nan 8.250 nan 0.000 0.503 137 C N -0.226 119.046 119.300 -0.047 0.000 2.449 137 C HA -0.062 4.400 4.460 0.002 0.000 0.283 137 C C 2.170 177.148 174.990 -0.021 0.000 1.453 137 C CA 0.810 59.804 59.018 -0.040 0.000 1.779 137 C CB -0.554 27.153 27.740 -0.055 0.000 1.779 137 C HN 0.600 nan 8.230 nan 0.000 0.546 138 D N 0.884 121.275 120.400 -0.015 0.000 2.263 138 D HA -0.138 4.503 4.640 0.002 0.000 0.208 138 D C 1.159 177.456 176.300 -0.005 0.000 0.971 138 D CA 0.857 54.852 54.000 -0.009 0.000 0.867 138 D CB -0.377 40.420 40.800 -0.006 0.000 0.929 138 D HN 0.424 nan 8.370 nan 0.000 0.492 139 M N 1.375 120.972 119.600 -0.004 0.000 3.443 139 M HA 0.152 4.634 4.480 0.002 0.000 0.228 139 M C 0.976 177.277 176.300 0.002 0.000 1.227 139 M CA -0.233 55.068 55.300 0.000 0.000 1.321 139 M CB 0.623 33.225 32.600 0.003 0.000 1.134 139 M HN -0.081 nan 8.290 nan 0.000 0.567 140 E N 1.631 121.831 120.200 0.001 0.000 2.118 140 E HA -0.208 4.143 4.350 0.002 0.000 0.195 140 E C 1.674 178.277 176.600 0.005 0.000 0.992 140 E CA 1.362 57.763 56.400 0.002 0.000 0.804 140 E CB 0.138 29.839 29.700 0.002 0.000 0.741 140 E HN 0.618 nan 8.360 nan 0.000 0.458 141 E N 0.689 120.892 120.200 0.005 0.000 2.265 141 E HA -0.146 4.205 4.350 0.002 0.000 0.196 141 E C 0.962 177.566 176.600 0.008 0.000 0.996 141 E CA 0.893 57.296 56.400 0.006 0.000 0.832 141 E CB -0.158 29.546 29.700 0.005 0.000 0.756 141 E HN 0.062 nan 8.360 nan 0.000 0.491 142 E N 0.500 120.706 120.200 0.010 0.000 2.501 142 E HA 0.107 4.458 4.350 0.002 0.000 0.201 142 E C 0.443 177.053 176.600 0.017 0.000 1.016 142 E CA -0.309 56.099 56.400 0.013 0.000 0.920 142 E CB -0.032 29.677 29.700 0.015 0.000 1.023 142 E HN 0.299 nan 8.360 nan 0.000 0.474 143 R N 1.269 121.777 120.500 0.014 0.000 2.570 143 R HA 0.072 4.413 4.340 0.002 0.000 0.277 143 R C 0.953 177.262 176.300 0.015 0.000 1.039 143 R CA 0.683 56.792 56.100 0.016 0.000 1.065 143 R CB 0.650 30.956 30.300 0.011 0.000 0.964 143 R HN 0.260 nan 8.270 nan 0.000 0.428 144 V N 1.438 121.364 119.914 0.020 0.000 3.548 144 V HA 0.224 4.346 4.120 0.002 0.000 0.279 144 V C -0.104 175.981 176.094 -0.014 0.000 1.446 144 V CA -0.255 62.052 62.300 0.012 0.000 1.023 144 V CB 1.000 32.840 31.823 0.028 0.000 0.820 144 V HN 0.322 nan 8.190 nan 0.000 0.438 145 V N 3.062 122.959 119.914 -0.028 0.000 2.293 145 V HA 0.499 4.620 4.120 0.002 0.000 0.275 145 V C -2.470 173.559 176.094 -0.108 0.000 1.021 145 V CA -1.812 60.404 62.300 -0.140 0.000 0.815 145 V CB 0.767 32.453 31.823 -0.228 0.000 1.025 145 V HN 0.259 nan 8.190 nan 0.000 0.448 146 P HA 0.096 nan 4.420 nan 0.000 0.266 146 P C 1.271 178.533 177.300 -0.062 0.000 1.195 146 P CA 0.286 63.347 63.100 -0.065 0.000 0.768 146 P CB 0.576 32.239 31.700 -0.063 0.000 0.838 147 T N 0.707 115.275 114.554 0.022 0.000 2.737 147 T HA -0.234 4.117 4.350 0.002 0.000 0.269 147 T C 1.979 176.674 174.700 -0.009 0.000 1.040 147 T CA 2.217 64.382 62.100 0.109 0.000 1.142 147 T CB -0.745 68.213 68.868 0.151 0.000 0.861 147 T HN 0.620 nan 8.240 nan 0.000 0.456 148 E N 1.929 122.103 120.200 -0.044 0.000 2.153 148 E HA -0.194 4.158 4.350 0.002 0.000 0.194 148 E C 1.948 178.468 176.600 -0.133 0.000 0.988 148 E CA 1.421 57.773 56.400 -0.079 0.000 0.811 148 E CB -0.689 28.984 29.700 -0.045 0.000 0.746 148 E HN 0.624 nan 8.360 nan 0.000 0.466 149 K N -0.640 119.667 120.400 -0.155 0.000 2.057 149 K HA -0.011 4.311 4.320 0.002 0.000 0.206 149 K C 2.623 179.151 176.600 -0.120 0.000 1.050 149 K CA 0.861 57.068 56.287 -0.133 0.000 0.935 149 K CB -0.244 32.090 32.500 -0.276 0.000 0.715 149 K HN 0.362 nan 8.250 nan 0.000 0.439 150 G N 1.303 109.905 108.800 -0.329 0.000 2.404 150 G HA2 -0.272 3.690 3.960 0.002 0.000 0.215 150 G HA3 -0.272 3.690 3.960 0.002 0.000 0.215 150 G C 1.350 175.603 174.900 -1.079 0.000 1.174 150 G CA 0.470 45.299 45.100 -0.452 0.000 0.780 150 G HN 0.295 nan 8.290 nan 0.000 0.537 151 Q N -0.703 118.405 119.800 -1.153 0.000 2.096 151 Q HA -0.069 4.272 4.340 0.002 0.000 0.204 151 Q C 2.478 178.282 176.000 -0.326 0.000 0.982 151 Q CA 1.107 56.468 55.803 -0.736 0.000 0.850 151 Q CB -0.228 28.333 28.738 -0.296 0.000 0.901 151 Q HN 0.412 nan 8.270 nan 0.000 0.422 152 L N 0.167 121.254 121.223 -0.225 0.000 2.131 152 L HA -0.094 4.247 4.340 0.002 0.000 0.206 152 L C 1.976 178.778 176.870 -0.114 0.000 1.087 152 L CA 1.122 55.888 54.840 -0.124 0.000 0.767 152 L CB -0.473 41.537 42.059 -0.081 0.000 0.917 152 L HN 0.188 nan 8.230 nan 0.000 0.441 153 L N -0.035 121.128 121.223 -0.099 0.000 2.017 153 L HA -0.084 4.258 4.340 0.002 0.000 0.208 153 L C 2.547 179.330 176.870 -0.146 0.000 1.073 153 L CA 2.091 56.867 54.840 -0.108 0.000 0.745 153 L CB -1.196 40.820 42.059 -0.070 0.000 0.894 153 L HN 0.276 nan 8.230 nan 0.000 0.432 154 A N -1.025 121.739 122.820 -0.094 0.000 1.948 154 A HA -0.234 4.088 4.320 0.002 0.000 0.220 154 A C 2.208 179.737 177.584 -0.092 0.000 1.177 154 A CA 2.011 54.045 52.037 -0.004 0.000 0.636 154 A CB -0.844 18.239 19.000 0.139 0.000 0.815 154 A HN 0.501 nan 8.150 nan 0.000 0.449 155 E N -0.483 119.660 120.200 -0.096 0.000 2.047 155 E HA -0.209 4.142 4.350 0.002 0.000 0.191 155 E C 2.331 178.851 176.600 -0.133 0.000 0.987 155 E CA 1.376 57.724 56.400 -0.085 0.000 0.799 155 E CB -0.613 29.048 29.700 -0.066 0.000 0.752 155 E HN 1.028 nan 8.360 nan 0.000 0.449 156 Q N -0.089 119.616 119.800 -0.159 0.000 2.369 156 Q HA 0.043 4.385 4.340 0.002 0.000 0.206 156 Q C 1.998 177.845 176.000 -0.255 0.000 0.963 156 Q CA 1.108 56.809 55.803 -0.170 0.000 0.894 156 Q CB -0.152 28.502 28.738 -0.141 0.000 0.965 156 Q HN 0.364 nan 8.270 nan 0.000 0.475 157 L N -0.033 120.938 121.223 -0.420 0.000 2.585 157 L HA 0.315 4.657 4.340 0.002 0.000 0.226 157 L C 0.945 177.354 176.870 -0.768 0.000 1.113 157 L CA 0.381 54.791 54.840 -0.715 0.000 0.876 157 L CB 0.361 41.701 42.059 -1.198 0.000 1.072 157 L HN 0.528 nan 8.230 nan 0.000 0.468 158 G N 0.151 108.696 108.800 -0.425 0.000 2.160 158 G HA2 -0.289 3.672 3.960 0.002 0.000 0.244 158 G HA3 -0.289 3.672 3.960 0.002 0.000 0.244 158 G C 0.118 175.070 174.900 0.086 0.000 1.022 158 G CA -0.230 44.780 45.100 -0.150 0.000 0.741 158 G HN 0.260 nan 8.290 nan 0.000 0.508 159 F N -0.261 119.710 119.950 0.035 0.000 2.440 159 F HA 0.526 5.053 4.527 0.000 0.000 0.328 159 F C 0.836 176.689 175.800 0.089 0.000 1.070 159 F CA -1.281 56.758 58.000 0.064 0.000 1.011 159 F CB 1.045 40.099 39.000 0.090 0.000 1.226 159 F HN 0.000 nan 8.300 nan 0.000 0.491 160 D N 0.633 121.216 120.400 0.306 0.000 2.371 160 D HA 0.228 4.869 4.640 0.002 0.000 0.242 160 D C -1.434 175.057 176.300 0.318 0.000 1.218 160 D CA 0.288 54.423 54.000 0.225 0.000 0.945 160 D CB 0.931 41.804 40.800 0.123 0.000 1.137 160 D HN 0.314 nan 8.370 nan 0.000 0.464 161 F N 1.806 121.813 119.950 0.095 0.000 2.588 161 F HA 0.506 5.030 4.527 -0.005 0.000 0.314 161 F C -1.650 174.183 175.800 0.055 0.000 1.134 161 F CA -0.510 57.549 58.000 0.098 0.000 0.961 161 F CB 1.144 40.221 39.000 0.129 0.000 1.239 161 F HN 0.153 nan 8.300 nan 0.000 0.448 162 F N 1.662 121.120 119.950 -0.821 0.000 2.619 162 F HA 0.573 5.101 4.527 0.002 0.000 0.308 162 F C -0.415 174.838 175.800 -0.911 0.000 1.097 162 F CA -1.687 55.894 58.000 -0.698 0.000 0.953 162 F CB 1.645 40.463 39.000 -0.304 0.000 1.287 162 F HN 0.548 nan 8.300 nan 0.000 0.446 163 E N 0.580 120.426 120.200 -0.590 0.000 2.277 163 E HA 0.747 5.099 4.350 0.002 0.000 0.274 163 E C -0.221 176.255 176.600 -0.206 0.000 1.022 163 E CA -0.488 55.694 56.400 -0.364 0.000 0.853 163 E CB 2.085 31.668 29.700 -0.196 0.000 1.086 163 E HN 0.941 nan 8.360 nan 0.000 0.397 164 A N 1.470 124.205 122.820 -0.143 0.000 2.593 164 A HA 0.648 4.969 4.320 0.002 0.000 0.290 164 A C -1.244 176.343 177.584 0.005 0.000 1.126 164 A CA -0.634 51.389 52.037 -0.022 0.000 0.695 164 A CB 2.232 21.318 19.000 0.143 0.000 1.290 164 A HN 0.370 nan 8.150 nan 0.000 0.414 165 S N -0.519 115.200 115.700 0.031 0.000 2.776 165 S HA 0.532 5.003 4.470 0.002 0.000 0.284 165 S C 0.706 175.316 174.600 0.018 0.000 1.160 165 S CA 0.292 58.507 58.200 0.025 0.000 1.051 165 S CB 1.066 64.263 63.200 -0.005 0.000 1.037 165 S HN 1.956 nan 8.310 nan 0.000 0.485 166 A N 4.310 127.173 122.820 0.071 0.000 1.933 166 A HA -0.039 4.283 4.320 0.002 0.000 0.218 166 A C 2.155 179.738 177.584 -0.002 0.000 1.175 166 A CA 1.910 53.957 52.037 0.016 0.000 0.628 166 A CB -0.716 18.354 19.000 0.116 0.000 0.814 166 A HN 0.809 nan 8.150 nan 0.000 0.444 167 K N -0.332 120.076 120.400 0.013 0.000 2.103 167 K HA -0.040 4.282 4.320 0.002 0.000 0.204 167 K C 1.376 177.972 176.600 -0.006 0.000 1.052 167 K CA 1.608 57.899 56.287 0.007 0.000 0.945 167 K CB -0.386 32.120 32.500 0.010 0.000 0.722 167 K HN 0.604 nan 8.250 nan 0.000 0.443 168 E N 0.245 120.438 120.200 -0.012 0.000 2.481 168 E HA 0.124 4.476 4.350 0.002 0.000 0.198 168 E C 0.140 176.722 176.600 -0.030 0.000 1.027 168 E CA 0.026 56.415 56.400 -0.018 0.000 0.900 168 E CB -0.074 29.617 29.700 -0.015 0.000 0.993 168 E HN 0.512 nan 8.360 nan 0.000 0.482 169 N N 0.968 119.642 118.700 -0.045 0.000 2.738 169 N HA -0.193 4.549 4.740 0.002 0.000 0.249 169 N C -1.073 174.402 175.510 -0.058 0.000 1.047 169 N CA 0.344 53.355 53.050 -0.066 0.000 0.707 169 N CB -1.532 36.923 38.487 -0.053 0.000 0.937 169 N HN 0.198 nan 8.380 nan 0.000 0.545 170 I N 0.336 120.875 120.570 -0.053 0.000 2.312 170 I HA 0.164 4.336 4.170 0.002 0.000 0.290 170 I C 0.774 176.863 176.117 -0.047 0.000 1.008 170 I CA -0.586 60.689 61.300 -0.042 0.000 1.226 170 I CB 1.072 39.053 38.000 -0.031 0.000 1.371 170 I HN 0.205 nan 8.210 nan 0.000 0.468 171 S N 2.598 118.269 115.700 -0.048 0.000 3.635 171 S HA -0.128 4.343 4.470 0.002 0.000 0.328 171 S C 1.096 175.661 174.600 -0.059 0.000 1.135 171 S CA 0.529 58.704 58.200 -0.043 0.000 0.942 171 S CB -1.430 61.744 63.200 -0.044 0.000 0.930 171 S HN 0.586 nan 8.310 nan 0.000 0.512 172 V N 0.565 120.388 119.914 -0.152 0.000 2.331 172 V HA -0.083 4.038 4.120 0.002 0.000 0.242 172 V C 2.439 178.471 176.094 -0.104 0.000 1.034 172 V CA 1.814 63.883 62.300 -0.384 0.000 1.027 172 V CB -0.377 31.164 31.823 -0.470 0.000 0.667 172 V HN 0.503 nan 8.190 nan 0.000 0.457 173 R N -0.050 120.485 120.500 0.059 0.000 2.070 173 R HA -0.234 4.108 4.340 0.002 0.000 0.233 173 R C 2.446 178.801 176.300 0.091 0.000 1.137 173 R CA 1.951 58.172 56.100 0.203 0.000 0.945 173 R CB -0.505 29.889 30.300 0.156 0.000 0.845 173 R HN 0.558 nan 8.270 nan 0.000 0.430 174 Q N 0.471 120.285 119.800 0.023 0.000 2.142 174 Q HA -0.305 4.036 4.340 0.002 0.000 0.213 174 Q C 2.003 177.980 176.000 -0.039 0.000 1.004 174 Q CA 2.379 58.180 55.803 -0.004 0.000 0.883 174 Q CB -0.216 28.509 28.738 -0.022 0.000 0.939 174 Q HN 0.439 nan 8.270 nan 0.000 0.413 175 A N -0.212 122.550 122.820 -0.097 0.000 1.873 175 A HA -0.203 4.118 4.320 0.002 0.000 0.218 175 A C 1.738 179.159 177.584 -0.272 0.000 1.193 175 A CA 1.827 53.730 52.037 -0.223 0.000 0.629 175 A CB -1.010 17.816 19.000 -0.289 0.000 0.826 175 A HN 0.510 nan 8.150 nan 0.000 0.447 176 F N 0.525 120.433 119.950 -0.070 0.000 2.234 176 F HA -0.030 4.500 4.527 0.005 0.000 0.296 176 F C 2.562 178.293 175.800 -0.114 0.000 1.089 176 F CA 1.263 59.166 58.000 -0.162 0.000 1.343 176 F CB -0.485 38.270 39.000 -0.407 0.000 1.040 176 F HN 0.527 nan 8.300 nan 0.000 0.498 177 E N 0.211 120.476 120.200 0.108 0.000 2.106 177 E HA -0.204 4.148 4.350 0.002 0.000 0.192 177 E C 2.425 179.030 176.600 0.008 0.000 0.984 177 E CA 1.293 57.728 56.400 0.058 0.000 0.806 177 E CB -0.602 29.143 29.700 0.076 0.000 0.750 177 E HN 0.192 nan 8.360 nan 0.000 0.458 178 R N 0.566 121.064 120.500 -0.003 0.000 2.096 178 R HA -0.081 4.261 4.340 0.002 0.000 0.235 178 R C 2.367 178.650 176.300 -0.029 0.000 1.127 178 R CA 1.201 57.291 56.100 -0.017 0.000 0.968 178 R CB -1.343 28.943 30.300 -0.024 0.000 0.861 178 R HN 0.437 nan 8.270 nan 0.000 0.440 179 L N 0.445 121.644 121.223 -0.040 0.000 2.017 179 L HA 0.019 4.360 4.340 0.002 0.000 0.208 179 L C 2.502 179.323 176.870 -0.082 0.000 1.073 179 L CA 1.920 56.733 54.840 -0.044 0.000 0.745 179 L CB -0.761 41.278 42.059 -0.033 0.000 0.894 179 L HN 0.180 nan 8.230 nan 0.000 0.432 180 V N 0.071 119.905 119.914 -0.132 0.000 2.392 180 V HA -0.307 3.814 4.120 0.002 0.000 0.249 180 V C 2.284 178.253 176.094 -0.208 0.000 1.059 180 V CA 1.927 64.046 62.300 -0.301 0.000 1.051 180 V CB -0.891 30.728 31.823 -0.340 0.000 0.658 180 V HN 0.463 nan 8.190 nan 0.000 0.455 181 D N 0.402 120.744 120.400 -0.097 0.000 2.117 181 D HA -0.106 4.536 4.640 0.002 0.000 0.197 181 D C 2.263 178.553 176.300 -0.018 0.000 0.987 181 D CA 1.645 55.619 54.000 -0.043 0.000 0.829 181 D CB -0.353 40.438 40.800 -0.015 0.000 0.961 181 D HN 0.442 nan 8.370 nan 0.000 0.460 182 A N 0.695 123.507 122.820 -0.013 0.000 1.902 182 A HA -0.149 4.172 4.320 0.002 0.000 0.217 182 A C 2.385 179.989 177.584 0.033 0.000 1.181 182 A CA 0.943 52.989 52.037 0.015 0.000 0.623 182 A CB -0.731 18.282 19.000 0.020 0.000 0.818 182 A HN 0.189 nan 8.150 nan 0.000 0.443 183 I N -0.561 120.020 120.570 0.019 0.000 2.127 183 I HA -0.353 3.818 4.170 0.002 0.000 0.241 183 I C 2.577 178.776 176.117 0.137 0.000 1.075 183 I CA 1.454 62.813 61.300 0.098 0.000 1.334 183 I CB -0.510 37.502 38.000 0.020 0.000 1.040 183 I HN 0.394 nan 8.210 nan 0.000 0.405 184 C N 0.855 120.187 119.300 0.054 0.000 2.429 184 C HA -0.203 4.258 4.460 0.002 0.000 0.277 184 C C 3.021 178.071 174.990 0.101 0.000 1.262 184 C CA 1.285 60.366 59.018 0.104 0.000 1.733 184 C CB -1.829 25.948 27.740 0.062 0.000 2.010 184 C HN 0.661 nan 8.230 nan 0.000 0.483 185 D N 0.471 120.913 120.400 0.069 0.000 2.149 185 D HA -0.209 4.433 4.640 0.002 0.000 0.198 185 D C 1.935 178.281 176.300 0.076 0.000 0.990 185 D CA 1.779 55.816 54.000 0.063 0.000 0.839 185 D CB -0.373 40.453 40.800 0.044 0.000 0.948 185 D HN 0.541 nan 8.370 nan 0.000 0.460 186 K N -0.029 120.426 120.400 0.092 0.000 2.002 186 K HA 0.002 4.323 4.320 0.002 0.000 0.209 186 K C 1.654 178.335 176.600 0.135 0.000 1.048 186 K CA 1.062 57.407 56.287 0.096 0.000 0.930 186 K CB -0.481 32.072 32.500 0.088 0.000 0.714 186 K HN 0.713 nan 8.250 nan 0.000 0.438 187 M N 0.000 119.716 119.600 0.194 0.000 2.572 187 M HA 0.000 4.481 4.480 0.002 0.000 0.227 187 M CA 0.000 55.417 55.300 0.194 0.000 0.988 187 M CB 0.000 32.745 32.600 0.242 0.000 1.302 187 M HN 0.000 nan 8.290 nan 0.000 0.411