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 1rua_1_H DATA FIRST_RESID 1 DATA SEQUENCE RVQLQXSGPG LVKPSQSLSL TcTVTGYSIT SDFANWIRQF PGNKLEWMGY DATA SEQUENCE INYSGFTSHN PSLKSRISIT RDTSKNQFFL QVTTEDTATY YcAGLLWYDA DATA SEQUENCE GSWGQGTLVT VSAAKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIXXEPRGP T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.344 176.300 0.074 0.000 0.893 1 R CA 0.000 56.144 56.100 0.074 0.000 0.921 1 R CB 0.000 30.351 30.300 0.085 0.000 0.687 2 V N 2.721 122.674 119.914 0.065 0.000 2.637 2 V HA 0.286 4.406 4.120 -0.000 0.000 0.296 2 V C -0.859 175.221 176.094 -0.024 0.000 1.046 2 V CA 0.614 62.914 62.300 0.001 0.000 1.066 2 V CB 0.995 32.712 31.823 -0.176 0.000 0.968 2 V HN 0.364 nan 8.190 nan 0.000 0.483 3 Q N 4.874 124.661 119.800 -0.022 0.000 2.375 3 Q HA 0.620 4.960 4.340 -0.000 0.000 0.271 3 Q C -1.787 174.194 176.000 -0.032 0.000 1.074 3 Q CA -0.814 54.980 55.803 -0.013 0.000 0.808 3 Q CB 2.537 31.277 28.738 0.005 0.000 1.327 3 Q HN 0.646 nan 8.270 nan 0.000 0.441 4 L N 1.817 123.026 121.223 -0.023 0.000 2.386 4 L HA 0.496 4.836 4.340 -0.000 0.000 0.271 4 L C -0.489 176.363 176.870 -0.030 0.000 0.993 4 L CA -0.147 54.665 54.840 -0.046 0.000 0.819 4 L CB 2.030 44.060 42.059 -0.048 0.000 1.294 4 L HN 0.624 nan 8.230 nan 0.000 0.414 8 G N 0.431 109.208 108.800 -0.039 0.000 2.350 8 G HA2 0.491 4.451 3.960 -0.000 0.000 0.305 8 G HA3 0.491 4.451 3.960 -0.000 0.000 0.305 8 G C -3.606 171.244 174.900 -0.083 0.000 1.479 8 G CA -0.741 44.319 45.100 -0.067 0.000 0.949 8 G HN 0.753 nan 8.290 nan 0.000 0.651 9 P HA 0.352 nan 4.420 nan 0.000 0.267 9 P C 0.993 178.231 177.300 -0.103 0.000 1.205 9 P CA 0.606 63.653 63.100 -0.089 0.000 0.765 9 P CB 1.104 32.753 31.700 -0.084 0.000 0.828 10 G N 1.732 110.476 108.800 -0.094 0.000 3.042 10 G HA2 0.231 4.191 3.960 -0.000 0.000 0.212 10 G HA3 0.231 4.191 3.960 -0.000 0.000 0.212 10 G C -0.298 174.551 174.900 -0.084 0.000 1.166 10 G CA 0.228 45.270 45.100 -0.096 0.000 0.767 10 G HN 0.438 nan 8.290 nan 0.000 0.546 11 L N 0.867 122.052 121.223 -0.063 0.000 2.438 11 L HA 0.734 5.074 4.340 -0.000 0.000 0.270 11 L C -1.262 175.604 176.870 -0.007 0.000 0.972 11 L CA -1.058 53.770 54.840 -0.019 0.000 0.831 11 L CB 2.349 44.415 42.059 0.012 0.000 1.273 11 L HN -0.161 nan 8.230 nan 0.000 0.405 12 V N 4.435 124.353 119.914 0.007 0.000 2.789 12 V HA 0.582 4.702 4.120 -0.000 0.000 0.311 12 V C -0.384 175.724 176.094 0.023 0.000 1.073 12 V CA -1.000 61.296 62.300 -0.007 0.000 0.921 12 V CB 2.158 33.954 31.823 -0.045 0.000 1.009 12 V HN 0.619 nan 8.190 nan 0.000 0.426 13 K N 3.136 123.544 120.400 0.014 0.000 2.185 13 K HA 0.417 4.737 4.320 -0.000 0.000 0.271 13 K C -2.641 173.968 176.600 0.014 0.000 1.013 13 K CA -1.909 54.392 56.287 0.023 0.000 0.943 13 K CB 0.940 33.449 32.500 0.014 0.000 0.998 13 K HN 0.319 nan 8.250 nan 0.000 0.468 14 P HA -0.127 nan 4.420 nan 0.000 0.264 14 P C 0.367 177.670 177.300 0.004 0.000 1.183 14 P CA 0.835 63.945 63.100 0.017 0.000 0.763 14 P CB 0.380 32.092 31.700 0.020 0.000 0.807 15 S N -0.134 115.566 115.700 -0.000 0.000 2.981 15 S HA -0.231 4.239 4.470 -0.000 0.000 0.274 15 S C 0.611 175.200 174.600 -0.018 0.000 1.297 15 S CA 1.091 59.286 58.200 -0.008 0.000 1.266 15 S CB -1.767 61.429 63.200 -0.007 0.000 1.542 15 S HN 0.482 nan 8.310 nan 0.000 0.674 16 Q N 0.884 120.671 119.800 -0.021 0.000 2.514 16 Q HA 0.760 5.100 4.340 -0.000 0.000 0.169 16 Q C 0.051 176.021 176.000 -0.050 0.000 1.027 16 Q CA -0.282 55.501 55.803 -0.034 0.000 0.988 16 Q CB 0.383 29.102 28.738 -0.033 0.000 2.123 16 Q HN 0.452 nan 8.270 nan 0.000 0.480 17 S N 0.297 115.956 115.700 -0.067 0.000 2.513 17 S HA 0.518 4.988 4.470 -0.000 0.000 0.299 17 S C -0.625 173.900 174.600 -0.124 0.000 1.087 17 S CA -0.742 57.401 58.200 -0.095 0.000 1.012 17 S CB 1.171 64.310 63.200 -0.101 0.000 1.044 17 S HN 0.444 nan 8.310 nan 0.000 0.485 18 L N 2.308 123.429 121.223 -0.170 0.000 2.305 18 L HA 0.659 4.999 4.340 -0.000 0.000 0.281 18 L C -0.576 176.135 176.870 -0.265 0.000 1.085 18 L CA 0.094 54.786 54.840 -0.246 0.000 0.813 18 L CB 1.171 43.017 42.059 -0.354 0.000 1.157 18 L HN 0.554 nan 8.230 nan 0.000 0.436 19 S N 5.705 121.256 115.700 -0.249 0.000 2.707 19 S HA 0.656 5.126 4.470 -0.000 0.000 0.303 19 S C -0.664 173.798 174.600 -0.229 0.000 1.132 19 S CA -0.578 57.487 58.200 -0.226 0.000 1.046 19 S CB 1.029 64.135 63.200 -0.157 0.000 1.004 19 S HN 0.566 nan 8.310 nan 0.000 0.483 20 L N 2.456 123.503 121.223 -0.293 0.000 2.341 20 L HA 0.687 5.027 4.340 -0.000 0.000 0.267 20 L C -0.250 176.606 176.870 -0.023 0.000 1.009 20 L CA -0.805 53.895 54.840 -0.234 0.000 0.819 20 L CB 2.500 44.296 42.059 -0.439 0.000 1.323 20 L HN 0.417 nan 8.230 nan 0.000 0.425 21 T N 0.197 114.811 114.554 0.100 0.000 2.841 21 T HA 0.305 4.655 4.350 -0.000 0.000 0.283 21 T C -1.083 173.614 174.700 -0.004 0.000 1.000 21 T CA -0.339 61.828 62.100 0.110 0.000 0.977 21 T CB 1.635 70.599 68.868 0.161 0.000 0.979 21 T HN 0.584 nan 8.240 nan 0.000 0.446 22 c N 3.608 122.008 118.600 -0.332 0.000 2.298 22 c HA 0.673 5.243 4.570 -0.000 0.000 0.323 22 c C 0.351 174.140 174.090 -0.503 0.000 1.284 22 c CA -0.233 55.761 56.329 -0.558 0.000 1.577 22 c CB -0.446 41.272 42.510 -1.320 0.000 2.249 22 c HN 0.922 nan 8.230 nan 0.000 0.497 23 T N 5.541 119.938 114.554 -0.262 0.000 2.744 23 T HA 0.436 4.786 4.350 -0.000 0.000 0.291 23 T C -0.246 174.389 174.700 -0.109 0.000 0.957 23 T CA -0.173 61.831 62.100 -0.161 0.000 1.002 23 T CB 0.960 69.778 68.868 -0.083 0.000 0.919 23 T HN 0.565 nan 8.240 nan 0.000 0.468 24 V N 4.911 124.788 119.914 -0.063 0.000 2.427 24 V HA 0.620 4.740 4.120 -0.000 0.000 0.286 24 V C 0.611 176.701 176.094 -0.006 0.000 1.034 24 V CA -0.754 61.530 62.300 -0.026 0.000 0.893 24 V CB 1.463 33.294 31.823 0.012 0.000 0.982 24 V HN 1.081 nan 8.190 nan 0.000 0.452 25 T N 0.320 114.872 114.554 -0.004 0.000 2.908 25 T HA 0.701 5.051 4.350 -0.000 0.000 0.290 25 T C 0.763 175.485 174.700 0.037 0.000 1.034 25 T CA 0.008 62.116 62.100 0.014 0.000 1.010 25 T CB 1.773 70.646 68.868 0.008 0.000 1.068 25 T HN 1.667 nan 8.240 nan 0.000 0.481 26 G N -0.037 108.793 108.800 0.051 0.000 2.159 26 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.256 26 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.256 26 G C -0.264 174.735 174.900 0.166 0.000 0.977 26 G CA 0.480 45.629 45.100 0.082 0.000 0.652 26 G HN 1.138 nan 8.290 nan 0.000 0.531 27 Y N -0.361 119.926 120.300 -0.022 0.000 2.573 27 Y HA 0.520 5.070 4.550 -0.000 0.000 0.328 27 Y C -0.054 175.842 175.900 -0.006 0.000 1.170 27 Y CA -0.180 57.915 58.100 -0.007 0.000 1.078 27 Y CB 1.476 39.914 38.460 -0.036 0.000 1.341 27 Y HN 0.495 nan 8.280 nan 0.000 0.459 28 S N 4.345 120.066 115.700 0.035 0.000 2.545 28 S HA 0.250 4.720 4.470 -0.000 0.000 0.275 28 S C 1.149 175.864 174.600 0.192 0.000 1.299 28 S CA -0.320 57.927 58.200 0.078 0.000 1.048 28 S CB 0.150 63.350 63.200 -0.001 0.000 0.938 28 S HN 0.676 nan 8.310 nan 0.000 0.496 29 I N 2.583 123.237 120.570 0.140 0.000 3.176 29 I HA 0.058 4.228 4.170 -0.000 0.000 0.275 29 I C 1.439 177.662 176.117 0.177 0.000 1.298 29 I CA 0.885 62.272 61.300 0.145 0.000 1.445 29 I CB -0.900 37.167 38.000 0.113 0.000 1.075 29 I HN 0.695 nan 8.210 nan 0.000 0.482 30 T N -2.370 112.284 114.554 0.166 0.000 3.144 30 T HA 0.269 4.619 4.350 -0.000 0.000 0.249 30 T C 0.573 175.412 174.700 0.233 0.000 1.089 30 T CA -0.323 61.889 62.100 0.186 0.000 0.989 30 T CB -0.261 68.680 68.868 0.123 0.000 0.992 30 T HN 0.238 nan 8.240 nan 0.000 0.540 31 S N 1.577 117.411 115.700 0.223 0.000 2.502 31 S HA 0.471 4.941 4.470 -0.000 0.000 0.304 31 S C -0.085 174.575 174.600 0.101 0.000 1.097 31 S CA -0.705 57.554 58.200 0.097 0.000 1.045 31 S CB 1.473 64.732 63.200 0.098 0.000 1.019 31 S HN 0.330 nan 8.310 nan 0.000 0.481 32 D N 0.118 120.204 120.400 -0.523 0.000 2.463 32 D HA -0.202 4.438 4.640 -0.000 0.000 0.165 32 D C -0.168 175.985 176.300 -0.246 0.000 1.471 32 D CA 1.944 55.635 54.000 -0.516 0.000 1.333 32 D CB -0.792 39.877 40.800 -0.218 0.000 1.227 32 D HN 0.480 nan 8.370 nan 0.000 0.427 33 F N 0.531 120.493 119.950 0.021 0.000 2.440 33 F HA 0.627 5.154 4.527 -0.000 0.000 0.328 33 F C 1.108 177.001 175.800 0.155 0.000 1.070 33 F CA -0.131 57.905 58.000 0.059 0.000 1.011 33 F CB 1.312 40.267 39.000 -0.074 0.000 1.226 33 F HN -0.047 nan 8.300 nan 0.000 0.491 34 A N 1.543 124.556 122.820 0.321 0.000 2.517 34 A HA 0.780 5.100 4.320 -0.000 0.000 0.280 34 A C -0.785 176.808 177.584 0.015 0.000 1.353 34 A CA -0.487 51.634 52.037 0.139 0.000 0.907 34 A CB 0.768 19.788 19.000 0.033 0.000 1.495 34 A HN 0.808 nan 8.150 nan 0.000 0.506 35 N N -2.780 115.764 118.700 -0.259 0.000 4.107 35 N HA 0.124 4.864 4.740 -0.000 0.000 0.213 35 N C -2.303 173.074 175.510 -0.222 0.000 1.216 35 N CA -0.253 52.783 53.050 -0.023 0.000 0.925 35 N CB 0.628 39.189 38.487 0.123 0.000 1.541 35 N HN 0.638 nan 8.380 nan 0.000 0.524 36 W N 1.616 122.974 121.300 0.096 0.000 2.529 36 W HA 0.724 5.384 4.660 -0.000 0.000 0.321 36 W C -0.148 176.344 176.519 -0.044 0.000 1.047 36 W CA -0.436 56.945 57.345 0.059 0.000 1.216 36 W CB 1.135 30.639 29.460 0.072 0.000 1.357 36 W HN 0.253 nan 8.180 nan 0.000 0.489 37 I N 3.758 124.468 120.570 0.233 0.000 2.686 37 I HA 0.514 4.684 4.170 -0.000 0.000 0.295 37 I C -0.319 175.892 176.117 0.157 0.000 1.114 37 I CA -1.335 60.060 61.300 0.159 0.000 1.038 37 I CB 2.026 40.066 38.000 0.067 0.000 1.238 37 I HN 0.421 nan 8.210 nan 0.000 0.420 38 R N 4.141 124.622 120.500 -0.032 0.000 2.807 38 R HA 0.698 5.038 4.340 -0.000 0.000 0.276 38 R C -1.258 174.859 176.300 -0.304 0.000 0.979 38 R CA -0.969 54.910 56.100 -0.369 0.000 0.928 38 R CB 2.046 31.739 30.300 -1.011 0.000 1.191 38 R HN 0.559 nan 8.270 nan 0.000 0.471 39 Q N 2.162 121.761 119.800 -0.335 0.000 2.325 39 Q HA 0.340 4.680 4.340 -0.000 0.000 0.270 39 Q C -1.529 174.274 176.000 -0.328 0.000 1.020 39 Q CA -0.734 54.974 55.803 -0.159 0.000 0.785 39 Q CB 1.181 30.016 28.738 0.162 0.000 1.259 39 Q HN 0.525 nan 8.270 nan 0.000 0.452 40 F N 4.123 124.095 119.950 0.036 0.000 2.380 40 F HA 0.271 4.798 4.527 0.000 0.000 0.325 40 F C -1.242 174.588 175.800 0.049 0.000 1.136 40 F CA -1.940 56.077 58.000 0.029 0.000 1.171 40 F CB 0.395 39.415 39.000 0.033 0.000 1.230 40 F HN 0.614 nan 8.300 nan 0.000 0.554 41 P HA -0.172 nan 4.420 nan 0.000 0.218 41 P C 1.543 178.934 177.300 0.151 0.000 1.146 41 P CA 1.791 64.994 63.100 0.171 0.000 0.820 41 P CB 0.011 31.812 31.700 0.169 0.000 0.778 42 G N -1.478 107.424 108.800 0.170 0.000 2.422 42 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 42 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 42 G C 0.665 175.638 174.900 0.123 0.000 1.140 42 G CA 0.986 46.163 45.100 0.127 0.000 0.775 42 G HN 0.326 nan 8.290 nan 0.000 0.545 43 N N -2.237 116.554 118.700 0.151 0.000 2.974 43 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 43 N C 0.377 175.973 175.510 0.144 0.000 0.960 43 N CA 0.322 53.449 53.050 0.129 0.000 1.054 43 N CB -0.694 37.847 38.487 0.090 0.000 1.002 43 N HN 0.380 nan 8.380 nan 0.000 0.549 44 K N 2.218 122.731 120.400 0.189 0.000 2.451 44 K HA 0.140 4.460 4.320 -0.000 0.000 0.280 44 K C -0.490 176.260 176.600 0.249 0.000 1.020 44 K CA 0.361 56.776 56.287 0.213 0.000 1.008 44 K CB 0.418 33.062 32.500 0.239 0.000 0.917 44 K HN 0.129 nan 8.250 nan 0.000 0.478 45 L N 3.695 125.042 121.223 0.207 0.000 2.307 45 L HA 0.351 4.691 4.340 -0.000 0.000 0.282 45 L C 0.035 177.050 176.870 0.242 0.000 1.051 45 L CA -0.356 54.610 54.840 0.211 0.000 0.804 45 L CB 1.448 43.640 42.059 0.222 0.000 1.197 45 L HN 0.725 nan 8.230 nan 0.000 0.431 46 E N 2.171 122.506 120.200 0.225 0.000 2.246 46 E HA 0.143 4.493 4.350 -0.000 0.000 0.266 46 E C -1.698 175.055 176.600 0.256 0.000 0.880 46 E CA -0.817 55.740 56.400 0.261 0.000 0.762 46 E CB 1.458 31.345 29.700 0.311 0.000 1.180 46 E HN 0.500 nan 8.360 nan 0.000 0.416 47 W N 7.060 128.439 121.300 0.131 0.000 2.356 47 W HA 0.176 4.836 4.660 -0.000 0.000 0.311 47 W C 0.107 176.710 176.519 0.140 0.000 1.328 47 W CA -0.023 57.395 57.345 0.122 0.000 1.251 47 W CB 0.638 30.162 29.460 0.107 0.000 1.280 47 W HN 0.717 nan 8.180 nan 0.000 0.524 48 M N 4.716 123.976 119.600 -0.566 0.000 2.429 48 M HA 0.337 4.817 4.480 -0.000 0.000 0.265 48 M C 1.076 176.768 176.300 -1.014 0.000 1.120 48 M CA 1.213 56.195 55.300 -0.531 0.000 1.173 48 M CB 0.014 32.529 32.600 -0.140 0.000 1.343 48 M HN 0.566 nan 8.290 nan 0.000 0.464 49 G N -0.615 107.424 108.800 -1.269 0.000 2.313 49 G HA2 0.391 4.351 3.960 -0.000 0.000 0.296 49 G HA3 0.391 4.351 3.960 -0.000 0.000 0.296 49 G C -2.279 172.590 174.900 -0.052 0.000 1.356 49 G CA -0.863 43.726 45.100 -0.852 0.000 0.833 49 G HN 0.247 nan 8.290 nan 0.000 0.552 50 Y N -1.492 118.934 120.300 0.210 0.000 2.644 50 Y HA 0.873 5.423 4.550 -0.000 0.000 0.338 50 Y C -0.984 175.004 175.900 0.146 0.000 1.119 50 Y CA -2.113 56.114 58.100 0.212 0.000 1.060 50 Y CB 1.727 40.379 38.460 0.320 0.000 1.294 50 Y HN 0.776 nan 8.280 nan 0.000 0.472 51 I N 3.419 124.198 120.570 0.348 0.000 2.466 51 I HA 0.431 4.600 4.170 -0.000 0.000 0.289 51 I C -1.256 174.960 176.117 0.165 0.000 1.026 51 I CA -0.694 60.761 61.300 0.258 0.000 1.078 51 I CB 1.188 39.277 38.000 0.148 0.000 1.249 51 I HN 0.958 nan 8.210 nan 0.000 0.429 52 N N 5.337 124.130 118.700 0.156 0.000 2.566 52 N HA 0.109 4.849 4.740 -0.000 0.000 0.299 52 N C 0.586 176.010 175.510 -0.143 0.000 1.277 52 N CA -0.010 52.985 53.050 -0.092 0.000 0.965 52 N CB -0.036 38.150 38.487 -0.501 0.000 1.142 52 N HN 0.659 nan 8.380 nan 0.000 0.596 53 Y N -2.190 118.015 120.300 -0.157 0.000 2.483 53 Y HA 0.096 4.646 4.550 0.000 0.000 0.291 53 Y C 1.289 177.143 175.900 -0.078 0.000 1.143 53 Y CA 0.916 58.970 58.100 -0.075 0.000 1.289 53 Y CB -0.794 37.642 38.460 -0.039 0.000 0.983 53 Y HN 0.418 nan 8.280 nan 0.000 0.556 54 S N -1.206 114.084 115.700 -0.682 0.000 2.557 54 S HA 0.531 5.001 4.470 -0.000 0.000 0.223 54 S C 1.555 176.065 174.600 -0.150 0.000 0.969 54 S CA -0.044 57.936 58.200 -0.366 0.000 0.927 54 S CB 0.127 63.038 63.200 -0.483 0.000 0.806 54 S HN 0.941 nan 8.310 nan 0.000 0.489 55 G N 1.150 109.901 108.800 -0.082 0.000 2.194 55 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.236 55 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.236 55 G C -0.123 174.841 174.900 0.108 0.000 0.987 55 G CA -0.187 44.932 45.100 0.033 0.000 0.635 55 G HN 0.562 nan 8.290 nan 0.000 0.520 56 F N 3.511 123.411 119.950 -0.084 0.000 2.471 56 F HA 0.549 5.076 4.527 -0.000 0.000 0.353 56 F C 1.003 176.885 175.800 0.137 0.000 1.113 56 F CA 0.813 58.815 58.000 0.003 0.000 1.262 56 F CB 0.995 39.960 39.000 -0.059 0.000 1.146 56 F HN 0.350 nan 8.300 nan 0.000 0.578 57 T N 1.900 116.261 114.554 -0.322 0.000 2.930 57 T HA 0.691 5.041 4.350 -0.000 0.000 0.290 57 T C -0.730 173.635 174.700 -0.557 0.000 1.052 57 T CA -0.875 61.081 62.100 -0.240 0.000 1.017 57 T CB 1.601 70.419 68.868 -0.083 0.000 1.137 57 T HN 0.709 nan 8.240 nan 0.000 0.511 58 S N 0.471 115.811 115.700 -0.600 0.000 2.533 58 S HA 0.593 5.062 4.470 -0.000 0.000 0.271 58 S C -1.595 172.826 174.600 -0.297 0.000 1.143 58 S CA -0.812 57.070 58.200 -0.530 0.000 0.891 58 S CB 0.920 63.726 63.200 -0.658 0.000 1.105 58 S HN 1.206 nan 8.310 nan 0.000 0.468 59 H N 1.945 120.900 119.070 -0.192 0.000 3.008 59 H HA 0.496 5.052 4.556 -0.000 0.000 0.354 59 H C -1.072 174.169 175.328 -0.146 0.000 1.252 59 H CA -0.920 54.932 56.048 -0.328 0.000 1.117 59 H CB 0.866 30.470 29.762 -0.264 0.000 1.857 59 H HN 0.538 nan 8.280 nan 0.000 0.547 60 N N 1.468 120.095 118.700 -0.121 0.000 2.468 60 N HA 0.047 4.787 4.740 -0.000 0.000 0.265 60 N C -1.763 173.840 175.510 0.155 0.000 1.199 60 N CA -1.411 51.707 53.050 0.113 0.000 0.928 60 N CB 1.064 39.598 38.487 0.078 0.000 1.059 60 N HN 0.418 nan 8.380 nan 0.000 0.467 61 P HA -0.115 nan 4.420 nan 0.000 0.223 61 P C 1.209 178.572 177.300 0.105 0.000 1.144 61 P CA 1.000 64.162 63.100 0.103 0.000 0.783 61 P CB 0.106 31.847 31.700 0.068 0.000 0.771 62 S N -0.780 114.985 115.700 0.108 0.000 2.440 62 S HA -0.120 4.350 4.470 -0.000 0.000 0.238 62 S C 1.511 176.157 174.600 0.077 0.000 1.010 62 S CA 1.073 59.327 58.200 0.090 0.000 0.972 62 S CB -1.350 61.913 63.200 0.105 0.000 0.774 62 S HN 0.173 nan 8.310 nan 0.000 0.501 63 L N 0.401 121.673 121.223 0.081 0.000 2.667 63 L HA 0.287 4.627 4.340 -0.000 0.000 0.232 63 L C 0.815 177.697 176.870 0.020 0.000 1.138 63 L CA -0.371 54.493 54.840 0.039 0.000 0.921 63 L CB -0.162 41.894 42.059 -0.004 0.000 1.180 63 L HN 0.123 nan 8.230 nan 0.000 0.487 64 K N 2.112 122.550 120.400 0.064 0.000 2.359 64 K HA -0.198 4.122 4.320 -0.000 0.000 0.256 64 K C 1.116 177.729 176.600 0.022 0.000 1.194 64 K CA 1.210 57.540 56.287 0.073 0.000 1.234 64 K CB 0.065 32.601 32.500 0.060 0.000 0.776 64 K HN 0.574 nan 8.250 nan 0.000 0.504 65 S N 1.963 117.665 115.700 0.003 0.000 2.319 65 S HA -0.218 4.252 4.470 -0.000 0.000 0.253 65 S C 0.796 175.340 174.600 -0.095 0.000 1.235 65 S CA 1.086 59.264 58.200 -0.037 0.000 1.388 65 S CB -0.989 62.204 63.200 -0.011 0.000 1.723 65 S HN 0.827 nan 8.310 nan 0.000 0.611 66 R N 0.614 121.047 120.500 -0.112 0.000 2.300 66 R HA 0.513 4.853 4.340 -0.000 0.000 0.199 66 R C 0.842 177.045 176.300 -0.161 0.000 0.920 66 R CA 0.864 56.899 56.100 -0.109 0.000 1.046 66 R CB 0.245 30.503 30.300 -0.069 0.000 0.984 66 R HN 0.738 nan 8.270 nan 0.000 0.493 67 I N 0.088 120.501 120.570 -0.261 0.000 2.474 67 I HA 0.233 4.403 4.170 -0.000 0.000 0.294 67 I C -1.037 174.900 176.117 -0.299 0.000 1.005 67 I CA -0.495 60.632 61.300 -0.288 0.000 1.113 67 I CB 2.001 39.801 38.000 -0.334 0.000 1.289 67 I HN -0.189 nan 8.210 nan 0.000 0.436 68 S N 7.548 123.129 115.700 -0.198 0.000 2.532 68 S HA 0.682 5.152 4.470 -0.000 0.000 0.299 68 S C -0.929 173.637 174.600 -0.057 0.000 1.105 68 S CA -0.610 57.515 58.200 -0.124 0.000 1.018 68 S CB 0.989 64.134 63.200 -0.092 0.000 1.021 68 S HN 0.516 nan 8.310 nan 0.000 0.483 69 I N 4.382 124.968 120.570 0.027 0.000 2.418 69 I HA 0.450 4.620 4.170 -0.000 0.000 0.287 69 I C 0.132 176.376 176.117 0.213 0.000 1.008 69 I CA -0.400 61.001 61.300 0.169 0.000 1.104 69 I CB 2.229 40.370 38.000 0.235 0.000 1.264 69 I HN 0.744 nan 8.210 nan 0.000 0.438 70 T N 2.966 117.716 114.554 0.326 0.000 2.804 70 T HA 0.812 5.162 4.350 -0.000 0.000 0.290 70 T C -0.614 174.381 174.700 0.491 0.000 1.099 70 T CA -1.058 61.239 62.100 0.329 0.000 1.011 70 T CB 2.381 71.394 68.868 0.241 0.000 1.291 70 T HN 0.757 nan 8.240 nan 0.000 0.523 71 R N -0.409 120.345 120.500 0.422 0.000 2.799 71 R HA 0.711 5.051 4.340 -0.000 0.000 0.270 71 R C -2.019 174.540 176.300 0.431 0.000 1.010 71 R CA -0.893 55.457 56.100 0.416 0.000 0.916 71 R CB 1.649 32.100 30.300 0.252 0.000 1.228 71 R HN 0.599 nan 8.270 nan 0.000 0.469 72 D N 1.423 122.071 120.400 0.414 0.000 2.440 72 D HA 0.103 4.743 4.640 -0.000 0.000 0.252 72 D C 0.577 176.986 176.300 0.182 0.000 1.180 72 D CA -0.338 53.848 54.000 0.309 0.000 0.894 72 D CB 1.967 43.004 40.800 0.395 0.000 1.111 72 D HN 0.708 nan 8.370 nan 0.000 0.544 73 T N -0.300 114.337 114.554 0.138 0.000 2.867 73 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 73 T C 1.883 176.635 174.700 0.086 0.000 1.057 73 T CA 1.426 63.588 62.100 0.103 0.000 1.136 73 T CB -0.167 68.753 68.868 0.087 0.000 0.874 73 T HN 0.266 nan 8.240 nan 0.000 0.466 74 S N 1.853 117.603 115.700 0.085 0.000 2.442 74 S HA -0.047 4.423 4.470 -0.000 0.000 0.236 74 S C 1.728 176.369 174.600 0.068 0.000 1.007 74 S CA 0.662 58.902 58.200 0.066 0.000 0.965 74 S CB -0.440 62.796 63.200 0.059 0.000 0.773 74 S HN 0.691 nan 8.310 nan 0.000 0.504 75 K N 0.417 120.870 120.400 0.089 0.000 2.358 75 K HA 0.294 4.614 4.320 -0.000 0.000 0.200 75 K C 0.074 176.707 176.600 0.055 0.000 1.030 75 K CA 0.075 56.409 56.287 0.078 0.000 1.097 75 K CB 0.068 32.638 32.500 0.117 0.000 0.862 75 K HN 0.296 nan 8.250 nan 0.000 0.534 76 N N 2.509 121.245 118.700 0.060 0.000 2.738 76 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 76 N C -1.456 174.062 175.510 0.013 0.000 1.047 76 N CA 0.772 53.852 53.050 0.049 0.000 0.707 76 N CB -0.693 37.817 38.487 0.039 0.000 0.937 76 N HN 0.328 nan 8.380 nan 0.000 0.545 77 Q N -0.191 119.592 119.800 -0.027 0.000 2.413 77 Q HA 0.676 5.016 4.340 -0.000 0.000 0.276 77 Q C -0.662 175.121 176.000 -0.362 0.000 1.099 77 Q CA -0.965 54.684 55.803 -0.258 0.000 0.814 77 Q CB 1.533 30.042 28.738 -0.382 0.000 1.379 77 Q HN 0.302 nan 8.270 nan 0.000 0.436 78 F N -1.100 118.488 119.950 -0.602 0.000 2.611 78 F HA 0.854 5.381 4.527 -0.000 0.000 0.324 78 F C -1.385 174.114 175.800 -0.502 0.000 1.061 78 F CA -1.211 56.514 58.000 -0.459 0.000 0.954 78 F CB 1.075 40.026 39.000 -0.083 0.000 1.301 78 F HN 0.348 nan 8.300 nan 0.000 0.482 79 F N 1.194 121.420 119.950 0.459 0.000 2.613 79 F HA 0.687 5.214 4.527 -0.000 0.000 0.314 79 F C -1.165 174.729 175.800 0.157 0.000 1.075 79 F CA -1.098 57.058 58.000 0.261 0.000 0.945 79 F CB 2.071 41.117 39.000 0.076 0.000 1.310 79 F HN 0.591 nan 8.300 nan 0.000 0.467 80 L N 2.463 123.530 121.223 -0.261 0.000 2.333 80 L HA 0.555 4.895 4.340 -0.000 0.000 0.280 80 L C -0.831 175.800 176.870 -0.398 0.000 1.004 80 L CA -0.194 54.224 54.840 -0.703 0.000 0.820 80 L CB 1.573 42.580 42.059 -1.755 0.000 1.247 80 L HN 0.745 nan 8.230 nan 0.000 0.416 81 Q N 4.734 124.371 119.800 -0.272 0.000 2.413 81 Q HA 0.886 5.226 4.340 -0.000 0.000 0.276 81 Q C -1.815 174.052 176.000 -0.223 0.000 1.099 81 Q CA -0.670 54.993 55.803 -0.233 0.000 0.814 81 Q CB 2.601 31.242 28.738 -0.162 0.000 1.379 81 Q HN 0.803 nan 8.270 nan 0.000 0.436 82 V N -1.637 118.270 119.914 -0.012 0.000 3.121 82 V HA 0.665 4.785 4.120 -0.000 0.000 0.263 82 V C -1.045 175.062 176.094 0.023 0.000 1.795 82 V CA -0.218 62.087 62.300 0.009 0.000 0.979 82 V CB 0.989 32.812 31.823 -0.000 0.000 1.335 82 V HN 1.046 nan 8.190 nan 0.000 0.462 83 T N -2.353 112.227 114.554 0.045 0.000 2.804 83 T HA 0.603 4.953 4.350 -0.000 0.000 0.290 83 T C 1.092 175.835 174.700 0.072 0.000 1.099 83 T CA 0.163 62.291 62.100 0.047 0.000 1.011 83 T CB 1.361 70.251 68.868 0.037 0.000 1.291 83 T HN 2.168 nan 8.240 nan 0.000 0.523 84 T N -1.594 113.002 114.554 0.070 0.000 2.977 84 T HA -0.045 4.305 4.350 -0.000 0.000 0.271 84 T C 1.313 176.080 174.700 0.112 0.000 1.105 84 T CA 0.959 63.115 62.100 0.093 0.000 1.116 84 T CB -0.532 68.382 68.868 0.078 0.000 0.878 84 T HN 0.559 nan 8.240 nan 0.000 0.509 85 E N 1.553 121.806 120.200 0.089 0.000 2.472 85 E HA -0.037 4.313 4.350 -0.000 0.000 0.200 85 E C 1.214 177.944 176.600 0.216 0.000 1.046 85 E CA 0.444 56.898 56.400 0.091 0.000 0.871 85 E CB -0.283 29.430 29.700 0.022 0.000 0.806 85 E HN 0.650 nan 8.360 nan 0.000 0.533 86 D N -0.289 120.249 120.400 0.231 0.000 2.349 86 D HA 0.001 4.641 4.640 -0.000 0.000 0.214 86 D C -0.105 176.393 176.300 0.331 0.000 1.063 86 D CA 0.168 54.358 54.000 0.317 0.000 0.847 86 D CB 0.304 41.233 40.800 0.214 0.000 0.933 86 D HN -0.051 nan 8.370 nan 0.000 0.513 87 T N 1.645 116.361 114.554 0.269 0.000 2.829 87 T HA 0.410 4.760 4.350 -0.000 0.000 0.293 87 T C 0.196 175.024 174.700 0.213 0.000 0.970 87 T CA 0.105 62.343 62.100 0.231 0.000 1.168 87 T CB 0.781 69.764 68.868 0.192 0.000 0.911 87 T HN 0.143 nan 8.240 nan 0.000 0.535 88 A N 3.367 126.270 122.820 0.138 0.000 2.515 88 A HA 0.641 4.960 4.320 -0.000 0.000 0.292 88 A C -0.349 177.169 177.584 -0.110 0.000 1.065 88 A CA -1.001 50.955 52.037 -0.135 0.000 0.641 88 A CB 0.875 19.469 19.000 -0.676 0.000 1.306 88 A HN 0.530 nan 8.150 nan 0.000 0.441 89 T N 1.419 115.824 114.554 -0.249 0.000 2.771 89 T HA 0.546 4.896 4.350 -0.000 0.000 0.291 89 T C -1.218 173.208 174.700 -0.457 0.000 0.954 89 T CA 0.661 62.604 62.100 -0.263 0.000 1.045 89 T CB -0.158 68.539 68.868 -0.285 0.000 0.917 89 T HN 0.319 nan 8.240 nan 0.000 0.484 90 Y N 2.374 122.483 120.300 -0.318 0.000 2.331 90 Y HA 0.478 5.028 4.550 -0.000 0.000 0.338 90 Y C -0.421 175.383 175.900 -0.159 0.000 0.992 90 Y CA -0.907 57.107 58.100 -0.142 0.000 1.121 90 Y CB 0.905 39.334 38.460 -0.052 0.000 1.184 90 Y HN 0.564 nan 8.280 nan 0.000 0.469 91 Y N 1.776 122.265 120.300 0.315 0.000 2.393 91 Y HA 0.513 5.063 4.550 -0.000 0.000 0.341 91 Y C 0.068 176.021 175.900 0.089 0.000 0.988 91 Y CA -1.576 56.671 58.100 0.245 0.000 1.078 91 Y CB 1.273 39.918 38.460 0.308 0.000 1.203 91 Y HN 0.694 nan 8.280 nan 0.000 0.453 92 c N 0.830 119.427 118.600 -0.006 0.000 2.370 92 c HA 0.999 5.569 4.570 -0.000 0.000 0.354 92 c C 0.031 173.947 174.090 -0.290 0.000 1.218 92 c CA -0.850 55.185 56.329 -0.490 0.000 2.154 92 c CB 0.119 42.073 42.510 -0.927 0.000 2.391 92 c HN 1.006 nan 8.230 nan 0.000 0.540 93 A N 1.773 124.365 122.820 -0.379 0.000 2.456 93 A HA 0.781 5.101 4.320 -0.000 0.000 0.288 93 A C -0.237 177.173 177.584 -0.291 0.000 1.042 93 A CA 0.250 51.979 52.037 -0.513 0.000 0.738 93 A CB 0.646 18.889 19.000 -1.262 0.000 1.266 93 A HN 1.859 nan 8.150 nan 0.000 0.407 94 G N 0.826 109.516 108.800 -0.182 0.000 2.348 94 G HA2 0.586 4.546 3.960 -0.000 0.000 0.312 94 G HA3 0.586 4.546 3.960 -0.000 0.000 0.312 94 G C -1.065 173.945 174.900 0.182 0.000 1.126 94 G CA -0.282 44.774 45.100 -0.074 0.000 0.865 94 G HN 0.555 nan 8.290 nan 0.000 0.474 95 L N 1.418 122.804 121.223 0.271 0.000 2.381 95 L HA 0.414 4.754 4.340 -0.000 0.000 0.268 95 L C 0.240 177.142 176.870 0.053 0.000 0.997 95 L CA -0.573 54.371 54.840 0.172 0.000 0.818 95 L CB 2.161 44.247 42.059 0.044 0.000 1.310 95 L HN 0.391 nan 8.230 nan 0.000 0.416 96 L N 2.951 124.038 121.223 -0.226 0.000 2.499 96 L HA -0.073 4.267 4.340 -0.000 0.000 0.273 96 L C 1.147 177.960 176.870 -0.096 0.000 1.195 96 L CA 0.290 54.877 54.840 -0.423 0.000 0.882 96 L CB 0.505 42.333 42.059 -0.384 0.000 1.133 96 L HN 0.804 nan 8.230 nan 0.000 0.483 97 W N 3.109 124.294 121.300 -0.192 0.000 2.350 97 W HA -0.289 4.370 4.660 -0.000 0.000 0.289 97 W C 1.855 178.351 176.519 -0.037 0.000 1.215 97 W CA 1.574 58.877 57.345 -0.069 0.000 1.236 97 W CB -0.016 29.497 29.460 0.088 0.000 1.130 97 W HN 0.683 nan 8.180 nan 0.000 0.541 98 Y N 1.911 122.190 120.300 -0.034 0.000 2.263 98 Y HA -0.202 4.348 4.550 0.000 0.000 0.292 98 Y C 1.868 177.676 175.900 -0.152 0.000 1.130 98 Y CA 2.838 60.892 58.100 -0.076 0.000 1.179 98 Y CB -0.269 38.162 38.460 -0.049 0.000 0.998 98 Y HN 0.124 nan 8.280 nan 0.000 0.532 99 D N -2.794 117.525 120.400 -0.135 0.000 2.845 99 D HA 0.261 4.901 4.640 -0.000 0.000 0.155 99 D C 0.939 177.150 176.300 -0.149 0.000 1.490 99 D CA 0.721 54.605 54.000 -0.192 0.000 1.548 99 D CB -0.617 40.157 40.800 -0.043 0.000 1.523 99 D HN 0.186 nan 8.370 nan 0.000 0.233 100 A N 0.467 123.310 122.820 0.039 0.000 3.061 100 A HA 0.182 4.502 4.320 -0.000 0.000 0.244 100 A C 1.106 178.790 177.584 0.167 0.000 1.357 100 A CA 0.904 52.994 52.037 0.089 0.000 0.889 100 A CB -2.459 16.585 19.000 0.073 0.000 1.092 100 A HN 1.159 nan 8.150 nan 0.000 0.694 101 G N 0.133 109.030 108.800 0.161 0.000 2.150 101 G HA2 0.447 4.407 3.960 -0.000 0.000 0.250 101 G HA3 0.447 4.407 3.960 -0.000 0.000 0.250 101 G C 0.125 175.198 174.900 0.287 0.000 1.179 101 G CA 0.980 46.224 45.100 0.241 0.000 0.934 101 G HN 1.347 nan 8.290 nan 0.000 0.453 102 S N 1.927 117.784 115.700 0.262 0.000 2.733 102 S HA 0.498 4.968 4.470 -0.000 0.000 0.294 102 S C -1.169 173.574 174.600 0.239 0.000 1.149 102 S CA -0.578 57.757 58.200 0.226 0.000 1.034 102 S CB 1.074 64.311 63.200 0.062 0.000 1.015 102 S HN 0.605 nan 8.310 nan 0.000 0.486 103 W N 1.469 122.753 121.300 -0.028 0.000 2.639 103 W HA 0.721 5.381 4.660 -0.000 0.000 0.347 103 W C 0.750 177.280 176.519 0.018 0.000 1.067 103 W CA -0.844 56.492 57.345 -0.015 0.000 1.218 103 W CB 0.619 30.033 29.460 -0.077 0.000 1.393 103 W HN 0.796 nan 8.180 nan 0.000 0.557 104 G N 1.170 110.137 108.800 0.279 0.000 2.621 104 G HA2 0.197 4.157 3.960 -0.000 0.000 0.271 104 G HA3 0.197 4.157 3.960 -0.000 0.000 0.271 104 G C 0.735 175.813 174.900 0.297 0.000 1.236 104 G CA -0.328 44.892 45.100 0.200 0.000 0.958 104 G HN 0.506 nan 8.290 nan 0.000 0.512 105 Q N -0.347 119.574 119.800 0.202 0.000 2.369 105 Q HA 0.185 4.525 4.340 -0.000 0.000 0.206 105 Q C 0.865 177.018 176.000 0.255 0.000 0.963 105 Q CA 1.091 57.015 55.803 0.202 0.000 0.894 105 Q CB -0.517 28.282 28.738 0.103 0.000 0.965 105 Q HN 1.890 nan 8.270 nan 0.000 0.475 106 G N 0.224 109.148 108.800 0.207 0.000 2.895 106 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.686 106 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.686 106 G C -1.052 173.789 174.900 -0.099 0.000 1.108 106 G CA -0.116 44.908 45.100 -0.127 0.000 0.761 106 G HN 0.382 nan 8.290 nan 0.000 0.611 107 T N 1.561 116.042 114.554 -0.121 0.000 2.879 107 T HA 0.569 4.919 4.350 -0.000 0.000 0.290 107 T C -0.079 174.597 174.700 -0.039 0.000 0.993 107 T CA -0.454 61.617 62.100 -0.048 0.000 0.975 107 T CB 1.133 69.995 68.868 -0.009 0.000 0.981 107 T HN 1.627 nan 8.240 nan 0.000 0.439 108 L N 6.372 127.567 121.223 -0.046 0.000 2.380 108 L HA 0.690 5.030 4.340 -0.000 0.000 0.273 108 L C -0.978 175.889 176.870 -0.004 0.000 1.138 108 L CA 0.217 55.045 54.840 -0.021 0.000 0.832 108 L CB 0.856 42.887 42.059 -0.046 0.000 1.124 108 L HN 0.471 nan 8.230 nan 0.000 0.454 109 V N 4.330 124.282 119.914 0.064 0.000 2.443 109 V HA 0.421 4.541 4.120 -0.000 0.000 0.293 109 V C -0.086 176.041 176.094 0.056 0.000 1.021 109 V CA -0.544 61.761 62.300 0.008 0.000 0.848 109 V CB 1.648 33.401 31.823 -0.117 0.000 0.998 109 V HN 0.875 nan 8.190 nan 0.000 0.424 110 T N 4.436 119.000 114.554 0.016 0.000 2.795 110 T HA 0.502 4.852 4.350 -0.000 0.000 0.282 110 T C -0.161 174.589 174.700 0.084 0.000 0.980 110 T CA -0.337 61.801 62.100 0.063 0.000 1.012 110 T CB 1.573 70.449 68.868 0.013 0.000 0.936 110 T HN 0.334 nan 8.240 nan 0.000 0.457 111 V N 3.591 123.575 119.914 0.117 0.000 2.333 111 V HA 0.704 4.824 4.120 -0.000 0.000 0.274 111 V C 0.120 176.295 176.094 0.135 0.000 1.028 111 V CA -0.285 62.076 62.300 0.101 0.000 0.851 111 V CB 0.840 32.714 31.823 0.085 0.000 1.000 111 V HN 0.963 nan 8.190 nan 0.000 0.456 112 S N 3.622 119.409 115.700 0.146 0.000 2.565 112 S HA 0.646 5.115 4.470 -0.000 0.000 0.274 112 S C 0.379 175.048 174.600 0.115 0.000 1.144 112 S CA 0.243 58.538 58.200 0.159 0.000 0.849 112 S CB 1.929 65.319 63.200 0.318 0.000 1.103 112 S HN 0.910 nan 8.310 nan 0.000 0.455 113 A N 1.887 124.737 122.820 0.049 0.000 2.251 113 A HA 0.702 5.022 4.320 -0.000 0.000 0.209 113 A C 1.091 178.665 177.584 -0.017 0.000 1.187 113 A CA 0.652 52.700 52.037 0.019 0.000 0.823 113 A CB -0.745 18.253 19.000 -0.004 0.000 0.846 113 A HN 1.377 nan 8.150 nan 0.000 0.486 114 A N 0.882 123.652 122.820 -0.083 0.000 2.386 114 A HA 0.463 4.783 4.320 -0.000 0.000 0.248 114 A C 0.504 178.015 177.584 -0.121 0.000 1.082 114 A CA -0.177 51.698 52.037 -0.270 0.000 0.789 114 A CB 0.080 18.623 19.000 -0.761 0.000 1.025 114 A HN 0.588 nan 8.150 nan 0.000 0.490 115 K N 0.867 121.205 120.400 -0.104 0.000 2.144 115 K HA 0.389 4.708 4.320 -0.000 0.000 0.270 115 K C -0.558 176.179 176.600 0.229 0.000 1.005 115 K CA -0.268 56.056 56.287 0.062 0.000 0.932 115 K CB 0.522 33.041 32.500 0.031 0.000 1.021 115 K HN 0.428 nan 8.250 nan 0.000 0.462 116 T N 2.771 117.496 114.554 0.285 0.000 2.867 116 T HA 0.060 4.410 4.350 -0.000 0.000 0.297 116 T C -0.564 174.298 174.700 0.270 0.000 0.989 116 T CA 0.184 62.484 62.100 0.333 0.000 1.159 116 T CB 0.235 69.228 68.868 0.208 0.000 0.928 116 T HN 0.608 nan 8.240 nan 0.000 0.538 117 T N 2.847 117.605 114.554 0.340 0.000 2.928 117 T HA 0.607 4.957 4.350 -0.000 0.000 0.296 117 T C 0.043 174.872 174.700 0.214 0.000 1.000 117 T CA -0.712 61.525 62.100 0.229 0.000 0.989 117 T CB 1.516 70.492 68.868 0.181 0.000 1.005 117 T HN 0.727 nan 8.240 nan 0.000 0.442 118 A N 5.065 127.979 122.820 0.156 0.000 2.371 118 A HA 0.691 5.011 4.320 -0.000 0.000 0.257 118 A C -2.114 175.469 177.584 -0.001 0.000 1.089 118 A CA -1.221 50.872 52.037 0.093 0.000 0.794 118 A CB -0.168 18.889 19.000 0.096 0.000 1.029 118 A HN 0.558 nan 8.150 nan 0.000 0.488 119 P HA 0.272 nan 4.420 nan 0.000 0.279 119 P C -0.662 176.570 177.300 -0.113 0.000 1.252 119 P CA -0.351 62.711 63.100 -0.062 0.000 0.811 119 P CB 1.158 32.756 31.700 -0.170 0.000 1.035 120 S N 0.272 115.870 115.700 -0.170 0.000 2.499 120 S HA 0.324 4.794 4.470 -0.000 0.000 0.279 120 S C 0.077 174.331 174.600 -0.575 0.000 1.219 120 S CA -0.583 57.383 58.200 -0.389 0.000 1.062 120 S CB 0.546 63.442 63.200 -0.507 0.000 0.978 120 S HN 0.213 nan 8.310 nan 0.000 0.489 121 V N 4.702 124.314 119.914 -0.504 0.000 2.357 121 V HA 0.371 4.491 4.120 -0.000 0.000 0.284 121 V C -1.268 174.630 176.094 -0.326 0.000 1.018 121 V CA -0.638 61.445 62.300 -0.361 0.000 0.841 121 V CB 0.179 31.879 31.823 -0.204 0.000 0.991 121 V HN 0.757 nan 8.190 nan 0.000 0.437 122 Y N 6.381 126.697 120.300 0.026 0.000 2.377 122 Y HA 0.568 5.118 4.550 -0.000 0.000 0.339 122 Y C -2.123 173.812 175.900 0.057 0.000 1.011 122 Y CA -3.342 54.782 58.100 0.041 0.000 1.093 122 Y CB 1.645 40.132 38.460 0.045 0.000 1.201 122 Y HN 0.413 nan 8.280 nan 0.000 0.455 123 P HA 0.253 nan 4.420 nan 0.000 0.284 123 P C -0.954 176.453 177.300 0.178 0.000 1.253 123 P CA -0.222 62.991 63.100 0.190 0.000 0.800 123 P CB 1.348 33.151 31.700 0.173 0.000 0.961 124 L N 2.474 123.801 121.223 0.174 0.000 2.297 124 L HA 0.561 4.901 4.340 -0.000 0.000 0.277 124 L C 0.575 177.496 176.870 0.085 0.000 1.040 124 L CA -0.732 54.182 54.840 0.123 0.000 0.867 124 L CB 0.977 43.109 42.059 0.120 0.000 1.244 124 L HN 0.355 nan 8.230 nan 0.000 0.433 125 A N 5.334 128.208 122.820 0.091 0.000 2.306 125 A HA 0.836 5.156 4.320 -0.000 0.000 0.314 125 A C -2.291 175.332 177.584 0.065 0.000 1.164 125 A CA -1.360 50.734 52.037 0.096 0.000 0.822 125 A CB 0.437 19.552 19.000 0.193 0.000 1.130 125 A HN 0.401 nan 8.150 nan 0.000 0.496 126 P HA 0.288 nan 4.420 nan 0.000 0.275 126 P C 0.181 177.527 177.300 0.077 0.000 1.228 126 P CA -0.137 62.977 63.100 0.024 0.000 0.786 126 P CB 0.752 32.440 31.700 -0.021 0.000 0.927 127 V N 0.526 120.471 119.914 0.052 0.000 2.963 127 V HA 0.005 4.125 4.120 -0.000 0.000 0.306 127 V C 1.567 177.700 176.094 0.067 0.000 1.077 127 V CA -0.241 62.092 62.300 0.056 0.000 1.124 127 V CB -0.381 31.463 31.823 0.035 0.000 0.987 127 V HN 0.698 nan 8.190 nan 0.000 0.487 128 C N 3.574 122.914 119.300 0.065 0.000 2.385 128 C HA -0.092 4.368 4.460 -0.000 0.000 0.275 128 C C 2.771 177.795 174.990 0.056 0.000 1.207 128 C CA 1.968 61.026 59.018 0.066 0.000 1.760 128 C CB -1.800 25.969 27.740 0.048 0.000 2.051 128 C HN 1.191 nan 8.230 nan 0.000 0.467 129 G N -0.912 107.912 108.800 0.041 0.000 2.470 129 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.220 129 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.220 129 G C 0.323 175.242 174.900 0.032 0.000 1.121 129 G CA 0.827 45.946 45.100 0.032 0.000 0.766 129 G HN 0.495 nan 8.290 nan 0.000 0.553 134 T N -0.251 114.334 114.554 0.052 0.000 3.086 134 T HA 0.510 4.859 4.350 -0.000 0.000 0.250 134 T C 1.301 176.021 174.700 0.032 0.000 1.074 134 T CA 0.383 62.507 62.100 0.040 0.000 0.988 134 T CB 0.061 68.947 68.868 0.031 0.000 0.988 134 T HN 0.658 nan 8.240 nan 0.000 0.530 135 G N 1.319 110.137 108.800 0.031 0.000 2.588 135 G HA2 0.383 4.343 3.960 -0.000 0.000 0.278 135 G HA3 0.383 4.343 3.960 -0.000 0.000 0.278 135 G C 1.046 175.960 174.900 0.024 0.000 1.307 135 G CA -0.040 45.074 45.100 0.022 0.000 1.016 135 G HN 0.329 nan 8.290 nan 0.000 0.503 136 S N -1.407 114.303 115.700 0.016 0.000 2.436 136 S HA 0.136 4.606 4.470 -0.000 0.000 0.228 136 S C 1.110 175.718 174.600 0.014 0.000 1.014 136 S CA 0.553 58.762 58.200 0.016 0.000 0.950 136 S CB 0.061 63.267 63.200 0.010 0.000 0.784 136 S HN 0.345 nan 8.310 nan 0.000 0.504 137 S N 0.053 115.756 115.700 0.005 0.000 2.600 137 S HA 0.765 5.235 4.470 -0.000 0.000 0.300 137 S C -1.075 173.514 174.600 -0.017 0.000 1.087 137 S CA -0.636 57.558 58.200 -0.009 0.000 0.965 137 S CB 2.151 65.338 63.200 -0.022 0.000 1.089 137 S HN 0.290 nan 8.310 nan 0.000 0.496 138 V N 1.636 121.520 119.914 -0.050 0.000 2.841 138 V HA 0.712 4.832 4.120 -0.000 0.000 0.310 138 V C -1.095 174.896 176.094 -0.172 0.000 1.090 138 V CA -0.198 62.051 62.300 -0.085 0.000 0.930 138 V CB 2.323 34.114 31.823 -0.054 0.000 1.014 138 V HN 0.902 nan 8.190 nan 0.000 0.425 139 T N 7.355 121.806 114.554 -0.170 0.000 2.779 139 T HA 0.725 5.075 4.350 -0.000 0.000 0.280 139 T C -0.856 173.689 174.700 -0.258 0.000 0.987 139 T CA -0.221 61.761 62.100 -0.197 0.000 0.966 139 T CB 1.182 69.991 68.868 -0.098 0.000 0.933 139 T HN 0.421 nan 8.240 nan 0.000 0.442 140 L N 2.008 123.020 121.223 -0.352 0.000 2.286 140 L HA 0.970 5.310 4.340 -0.000 0.000 0.265 140 L C 0.699 177.456 176.870 -0.189 0.000 1.012 140 L CA -0.289 54.344 54.840 -0.345 0.000 0.818 140 L CB 1.812 43.546 42.059 -0.542 0.000 1.337 140 L HN 0.864 nan 8.230 nan 0.000 0.438 141 G N -1.360 107.459 108.800 0.031 0.000 2.663 141 G HA2 0.567 4.527 3.960 -0.000 0.000 0.299 141 G HA3 0.567 4.527 3.960 -0.000 0.000 0.299 141 G C -2.150 173.024 174.900 0.456 0.000 1.372 141 G CA -0.440 44.817 45.100 0.261 0.000 0.781 141 G HN 0.699 nan 8.290 nan 0.000 0.491 142 c N 0.056 118.913 118.600 0.428 0.000 2.608 142 c HA 0.749 5.319 4.570 -0.000 0.000 0.325 142 c C -1.330 172.868 174.090 0.179 0.000 1.147 142 c CA -0.705 55.768 56.329 0.239 0.000 1.359 142 c CB 0.449 42.987 42.510 0.046 0.000 1.912 142 c HN 0.882 nan 8.230 nan 0.000 0.466 143 L N 6.842 128.162 121.223 0.161 0.000 2.298 143 L HA 0.734 5.074 4.340 -0.000 0.000 0.284 143 L C -0.733 176.201 176.870 0.107 0.000 1.013 143 L CA 0.020 54.963 54.840 0.172 0.000 0.824 143 L CB 1.558 43.760 42.059 0.238 0.000 1.221 143 L HN 0.545 nan 8.230 nan 0.000 0.418 144 V N 5.584 125.557 119.914 0.098 0.000 2.311 144 V HA 0.461 4.581 4.120 -0.000 0.000 0.275 144 V C -0.015 176.178 176.094 0.164 0.000 1.022 144 V CA -0.617 61.709 62.300 0.043 0.000 0.830 144 V CB 0.995 32.812 31.823 -0.009 0.000 1.012 144 V HN 0.726 nan 8.190 nan 0.000 0.452 145 K N 3.101 123.559 120.400 0.096 0.000 2.270 145 K HA 0.649 4.969 4.320 -0.000 0.000 0.255 145 K C 0.592 177.280 176.600 0.146 0.000 0.936 145 K CA 0.116 56.498 56.287 0.158 0.000 0.809 145 K CB 1.676 34.304 32.500 0.213 0.000 1.131 145 K HN 0.906 nan 8.250 nan 0.000 0.427 146 G N 3.248 112.120 108.800 0.121 0.000 2.289 146 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.280 146 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.280 146 G C -0.797 174.168 174.900 0.109 0.000 1.089 146 G CA 0.789 45.932 45.100 0.071 0.000 0.939 146 G HN 0.605 nan 8.290 nan 0.000 0.499 147 Y N -1.992 118.335 120.300 0.045 0.000 2.602 147 Y HA 0.898 5.448 4.550 0.000 0.000 0.330 147 Y C -0.428 175.619 175.900 0.246 0.000 1.114 147 Y CA -3.085 54.998 58.100 -0.029 0.000 1.182 147 Y CB 1.541 39.779 38.460 -0.370 0.000 1.305 147 Y HN 0.499 nan 8.280 nan 0.000 0.502 148 F N 2.697 122.779 119.950 0.221 0.000 2.669 148 F HA 0.560 5.087 4.527 0.000 0.000 0.315 148 F C -3.020 173.019 175.800 0.399 0.000 1.109 148 F CA -1.935 56.247 58.000 0.304 0.000 1.028 148 F CB 2.212 41.323 39.000 0.185 0.000 1.287 148 F HN 0.466 nan 8.300 nan 0.000 0.452 149 P HA 0.220 nan 4.420 nan 0.000 0.297 149 P C -0.924 176.244 177.300 -0.220 0.000 1.307 149 P CA -0.242 62.342 63.100 -0.861 0.000 0.773 149 P CB 1.103 32.327 31.700 -0.793 0.000 1.265 150 E N 0.205 120.106 120.200 -0.497 0.000 2.408 150 E HA 0.181 4.531 4.350 -0.000 0.000 0.259 150 E C -1.725 174.791 176.600 -0.140 0.000 1.110 150 E CA -0.806 55.422 56.400 -0.286 0.000 0.929 150 E CB -0.247 29.156 29.700 -0.495 0.000 0.971 150 E HN 0.453 nan 8.360 nan 0.000 0.438 151 P HA 0.300 nan 4.420 nan 0.000 0.293 151 P C -0.837 176.451 177.300 -0.021 0.000 1.305 151 P CA -0.558 62.515 63.100 -0.044 0.000 0.874 151 P CB 1.235 32.897 31.700 -0.065 0.000 1.288 152 V N -3.437 116.400 119.914 -0.128 0.000 3.019 152 V HA 0.843 4.963 4.120 -0.000 0.000 0.317 152 V C -0.072 175.940 176.094 -0.135 0.000 1.094 152 V CA -0.704 61.477 62.300 -0.197 0.000 1.000 152 V CB 0.994 32.543 31.823 -0.456 0.000 1.060 152 V HN 0.779 nan 8.190 nan 0.000 0.443 153 T N 1.431 115.909 114.554 -0.127 0.000 2.859 153 T HA 0.805 5.155 4.350 -0.000 0.000 0.281 153 T C -0.646 173.972 174.700 -0.136 0.000 1.005 153 T CA -0.528 61.509 62.100 -0.105 0.000 1.025 153 T CB 1.716 70.534 68.868 -0.083 0.000 0.977 153 T HN 1.067 nan 8.240 nan 0.000 0.458 163 S N -0.434 115.290 115.700 0.041 0.000 3.561 163 S HA -0.160 4.310 4.470 -0.000 0.000 0.318 163 S C 1.226 175.840 174.600 0.023 0.000 1.181 163 S CA 1.761 59.970 58.200 0.015 0.000 0.916 163 S CB -1.411 61.799 63.200 0.016 0.000 0.966 163 S HN 1.143 nan 8.310 nan 0.000 0.550 164 G N -0.219 108.607 108.800 0.044 0.000 2.176 164 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.253 164 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.253 164 G C 0.871 175.800 174.900 0.048 0.000 0.979 164 G CA 1.051 46.178 45.100 0.045 0.000 0.641 164 G HN 1.719 nan 8.290 nan 0.000 0.530 165 S N -1.269 114.464 115.700 0.055 0.000 2.496 165 S HA 0.442 4.912 4.470 -0.000 0.000 0.224 165 S C 0.893 175.524 174.600 0.050 0.000 0.996 165 S CA 0.840 59.067 58.200 0.045 0.000 0.927 165 S CB 0.276 63.501 63.200 0.042 0.000 0.774 165 S HN 0.879 nan 8.310 nan 0.000 0.524 166 L N 3.144 124.415 121.223 0.080 0.000 2.297 166 L HA 0.553 4.893 4.340 -0.000 0.000 0.277 166 L C 0.604 177.513 176.870 0.064 0.000 1.040 166 L CA -0.008 54.871 54.840 0.065 0.000 0.867 166 L CB 1.048 43.163 42.059 0.093 0.000 1.244 166 L HN 0.347 nan 8.230 nan 0.000 0.433 167 S N -0.528 115.181 115.700 0.016 0.000 2.649 167 S HA 0.238 4.708 4.470 -0.000 0.000 0.246 167 S C 0.513 175.083 174.600 -0.050 0.000 1.057 167 S CA -0.233 57.971 58.200 0.007 0.000 1.051 167 S CB 0.077 63.284 63.200 0.011 0.000 1.018 167 S HN 0.464 nan 8.310 nan 0.000 0.569 168 S N 1.848 117.510 115.700 -0.064 0.000 2.580 168 S HA 0.687 5.157 4.470 -0.000 0.000 0.274 168 S C 0.846 175.357 174.600 -0.148 0.000 1.329 168 S CA -0.093 58.051 58.200 -0.093 0.000 1.036 168 S CB 0.496 63.656 63.200 -0.067 0.000 0.919 168 S HN 1.397 nan 8.310 nan 0.000 0.515 172 H N 1.889 120.907 119.070 -0.086 0.000 2.800 172 H HA 0.523 5.079 4.556 0.000 0.000 0.322 172 H C -0.680 174.475 175.328 -0.288 0.000 0.979 172 H CA -0.364 55.530 56.048 -0.257 0.000 1.277 172 H CB 2.186 31.730 29.762 -0.362 0.000 1.484 172 H HN 0.593 nan 8.280 nan 0.000 0.512 173 T N 4.945 119.397 114.554 -0.170 0.000 2.758 173 T HA 0.315 4.665 4.350 -0.000 0.000 0.285 173 T C 0.262 174.838 174.700 -0.208 0.000 0.981 173 T CA -0.488 61.575 62.100 -0.062 0.000 0.965 173 T CB 0.204 69.098 68.868 0.042 0.000 0.927 173 T HN 0.174 nan 8.240 nan 0.000 0.448 174 F N 3.433 123.459 119.950 0.127 0.000 2.375 174 F HA 0.416 4.943 4.527 0.000 0.000 0.333 174 F C -1.726 174.133 175.800 0.098 0.000 1.104 174 F CA -2.526 55.535 58.000 0.103 0.000 1.149 174 F CB 0.123 39.179 39.000 0.093 0.000 1.190 174 F HN 0.332 nan 8.300 nan 0.000 0.533 175 P HA 0.127 nan 4.420 nan 0.000 0.266 175 P C -0.837 176.592 177.300 0.215 0.000 1.195 175 P CA -0.237 62.976 63.100 0.188 0.000 0.768 175 P CB 0.419 32.214 31.700 0.159 0.000 0.838 176 A N 3.026 125.970 122.820 0.205 0.000 2.445 176 A HA 0.311 4.631 4.320 -0.000 0.000 0.242 176 A C -0.079 177.653 177.584 0.247 0.000 1.075 176 A CA -0.056 52.131 52.037 0.250 0.000 0.777 176 A CB 0.039 19.202 19.000 0.271 0.000 1.013 176 A HN 0.392 nan 8.150 nan 0.000 0.493 177 V N 2.762 122.795 119.914 0.199 0.000 2.513 177 V HA 0.382 4.502 4.120 -0.000 0.000 0.299 177 V C -0.285 175.814 176.094 0.009 0.000 1.035 177 V CA -0.535 61.833 62.300 0.114 0.000 0.889 177 V CB 1.384 33.243 31.823 0.059 0.000 0.988 177 V HN 0.812 nan 8.190 nan 0.000 0.440 178 L N 4.614 125.767 121.223 -0.117 0.000 2.289 178 L HA 0.634 4.974 4.340 -0.000 0.000 0.285 178 L C -0.377 176.351 176.870 -0.237 0.000 1.049 178 L CA 0.510 55.100 54.840 -0.417 0.000 0.804 178 L CB 1.261 42.987 42.059 -0.555 0.000 1.195 178 L HN 0.833 nan 8.230 nan 0.000 0.428 179 Q N 3.833 123.490 119.800 -0.239 0.000 2.268 179 Q HA 0.544 4.884 4.340 -0.000 0.000 0.266 179 Q C -0.668 175.242 176.000 -0.150 0.000 1.006 179 Q CA -0.366 55.348 55.803 -0.147 0.000 0.824 179 Q CB 1.578 30.262 28.738 -0.091 0.000 1.306 179 Q HN 0.959 nan 8.270 nan 0.000 0.424 184 L N 0.518 121.620 121.223 -0.203 0.000 2.422 184 L HA 0.508 4.848 4.340 -0.000 0.000 0.264 184 L C -0.906 175.791 176.870 -0.289 0.000 0.984 184 L CA -0.962 53.809 54.840 -0.115 0.000 0.819 184 L CB 1.803 43.824 42.059 -0.063 0.000 1.330 184 L HN -0.198 nan 8.230 nan 0.000 0.410 185 Y N 0.111 120.200 120.300 -0.353 0.000 2.376 185 Y HA 0.588 5.138 4.550 0.000 0.000 0.325 185 Y C 0.346 175.992 175.900 -0.424 0.000 1.199 185 Y CA -0.405 57.392 58.100 -0.505 0.000 1.206 185 Y CB 2.146 40.031 38.460 -0.959 0.000 1.229 185 Y HN 0.391 nan 8.280 nan 0.000 0.480 186 T N 4.094 118.659 114.554 0.019 0.000 2.886 186 T HA 0.605 4.955 4.350 -0.000 0.000 0.292 186 T C -1.477 173.354 174.700 0.218 0.000 1.012 186 T CA -0.682 61.503 62.100 0.142 0.000 0.982 186 T CB 1.234 70.164 68.868 0.102 0.000 1.018 186 T HN 0.550 nan 8.240 nan 0.000 0.451 187 L N 2.499 123.889 121.223 0.279 0.000 2.409 187 L HA 0.874 5.214 4.340 -0.000 0.000 0.262 187 L C -0.676 176.324 176.870 0.218 0.000 0.992 187 L CA -0.384 54.612 54.840 0.260 0.000 0.817 187 L CB 1.994 44.228 42.059 0.292 0.000 1.350 187 L HN 0.827 nan 8.230 nan 0.000 0.411 188 S N 1.738 117.590 115.700 0.254 0.000 2.632 188 S HA 0.844 5.314 4.470 -0.000 0.000 0.289 188 S C -0.912 173.938 174.600 0.417 0.000 1.115 188 S CA -0.644 57.716 58.200 0.267 0.000 0.889 188 S CB 1.831 65.142 63.200 0.185 0.000 1.116 188 S HN 0.748 nan 8.310 nan 0.000 0.486 189 S N 0.539 116.489 115.700 0.417 0.000 2.536 189 S HA 0.747 5.217 4.470 -0.000 0.000 0.271 189 S C -0.923 174.001 174.600 0.539 0.000 1.134 189 S CA -0.389 58.111 58.200 0.499 0.000 0.897 189 S CB 1.299 64.768 63.200 0.448 0.000 1.094 189 S HN 1.483 nan 8.310 nan 0.000 0.473 190 S N 2.430 118.381 115.700 0.419 0.000 2.568 190 S HA 0.866 5.336 4.470 -0.000 0.000 0.302 190 S C -0.838 173.665 174.600 -0.162 0.000 1.082 190 S CA -0.738 57.563 58.200 0.170 0.000 1.009 190 S CB 1.571 64.903 63.200 0.220 0.000 1.069 190 S HN 1.168 nan 8.310 nan 0.000 0.500 191 V N 1.536 121.139 119.914 -0.517 0.000 2.760 191 V HA 0.731 4.851 4.120 -0.000 0.000 0.309 191 V C -1.104 174.712 176.094 -0.463 0.000 1.077 191 V CA -0.096 61.784 62.300 -0.700 0.000 0.910 191 V CB 2.191 33.175 31.823 -1.399 0.000 1.008 191 V HN 1.134 nan 8.190 nan 0.000 0.424 192 T N 6.214 120.576 114.554 -0.320 0.000 2.792 192 T HA 0.709 5.059 4.350 -0.000 0.000 0.280 192 T C -0.528 174.056 174.700 -0.193 0.000 0.990 192 T CA -0.244 61.727 62.100 -0.217 0.000 0.960 192 T CB 1.348 70.146 68.868 -0.117 0.000 0.939 192 T HN 1.162 nan 8.240 nan 0.000 0.439 193 V N 0.580 120.391 119.914 -0.172 0.000 3.141 193 V HA 0.723 4.843 4.120 -0.000 0.000 0.312 193 V C 0.060 176.122 176.094 -0.054 0.000 1.157 193 V CA -1.076 61.157 62.300 -0.112 0.000 1.041 193 V CB 1.548 33.306 31.823 -0.109 0.000 1.071 193 V HN 0.709 nan 8.190 nan 0.000 0.441 194 T N 1.951 116.493 114.554 -0.019 0.000 2.831 194 T HA 0.068 4.418 4.350 -0.000 0.000 0.291 194 T C 1.306 176.031 174.700 0.043 0.000 0.981 194 T CA 1.187 63.292 62.100 0.009 0.000 1.174 194 T CB 0.899 69.776 68.868 0.014 0.000 0.929 194 T HN 1.032 nan 8.240 nan 0.000 0.532 195 S N 3.119 118.848 115.700 0.048 0.000 2.382 195 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 195 S C 1.550 176.221 174.600 0.118 0.000 1.027 195 S CA 1.108 59.365 58.200 0.095 0.000 0.991 195 S CB -0.229 63.017 63.200 0.077 0.000 0.823 195 S HN 0.904 nan 8.310 nan 0.000 0.469 199 W N 3.676 124.973 121.300 -0.006 0.000 2.785 199 W HA 0.744 5.404 4.660 -0.000 0.000 0.333 199 W C -2.864 173.657 176.519 0.002 0.000 1.062 199 W CA -1.714 55.630 57.345 -0.002 0.000 1.233 199 W CB 2.107 31.562 29.460 -0.009 0.000 1.413 199 W HN -0.024 nan 8.180 nan 0.000 0.489 203 Q N 3.061 122.894 119.800 0.055 0.000 2.368 203 Q HA 0.527 4.867 4.340 -0.000 0.000 0.256 203 Q C -0.198 175.915 176.000 0.189 0.000 0.980 203 Q CA -0.306 55.559 55.803 0.103 0.000 0.887 203 Q CB 1.459 30.262 28.738 0.108 0.000 1.221 203 Q HN 0.511 nan 8.270 nan 0.000 0.458 204 S N 2.863 118.653 115.700 0.149 0.000 2.584 204 S HA 0.409 4.879 4.470 -0.000 0.000 0.270 204 S C 0.078 174.836 174.600 0.264 0.000 1.346 204 S CA -0.376 57.958 58.200 0.225 0.000 1.018 204 S CB 0.638 63.924 63.200 0.144 0.000 0.899 204 S HN 0.539 nan 8.310 nan 0.000 0.542 205 I N 1.618 122.387 120.570 0.332 0.000 2.466 205 I HA 0.391 4.561 4.170 -0.000 0.000 0.289 205 I C -0.132 176.180 176.117 0.326 0.000 1.026 205 I CA -0.401 61.072 61.300 0.288 0.000 1.078 205 I CB 2.301 40.398 38.000 0.162 0.000 1.249 205 I HN 0.712 nan 8.210 nan 0.000 0.429 209 N N 3.867 122.344 118.700 -0.371 0.000 2.501 209 N HA 0.612 5.352 4.740 -0.000 0.000 0.245 209 N C -0.793 174.577 175.510 -0.234 0.000 0.974 209 N CA -0.477 52.439 53.050 -0.223 0.000 0.941 209 N CB 1.711 40.109 38.487 -0.148 0.000 1.122 209 N HN 0.443 nan 8.380 nan 0.000 0.507 210 V N 1.057 120.853 119.914 -0.198 0.000 2.555 210 V HA 0.863 4.983 4.120 -0.000 0.000 0.302 210 V C -0.202 175.806 176.094 -0.143 0.000 1.038 210 V CA -0.824 61.360 62.300 -0.193 0.000 0.887 210 V CB 1.514 33.209 31.823 -0.214 0.000 0.991 210 V HN 0.718 nan 8.190 nan 0.000 0.434 211 A N 2.478 125.219 122.820 -0.132 0.000 2.386 211 A HA 0.709 5.029 4.320 -0.000 0.000 0.311 211 A C -0.849 176.697 177.584 -0.063 0.000 1.068 211 A CA -0.515 51.469 52.037 -0.089 0.000 0.743 211 A CB 1.176 20.127 19.000 -0.081 0.000 1.258 211 A HN 0.992 nan 8.150 nan 0.000 0.429 212 H N 4.097 123.070 119.070 -0.161 0.000 2.736 212 H HA 0.295 4.851 4.556 -0.000 0.000 0.271 212 H C -2.248 173.017 175.328 -0.105 0.000 1.184 212 H CA -1.943 54.003 56.048 -0.169 0.000 1.378 212 H CB 1.523 31.178 29.762 -0.178 0.000 1.428 212 H HN 0.367 nan 8.280 nan 0.000 0.500 213 P HA -0.128 nan 4.420 nan 0.000 0.218 213 P C 1.417 178.525 177.300 -0.320 0.000 1.148 213 P CA 1.499 64.463 63.100 -0.226 0.000 0.822 213 P CB 0.204 31.803 31.700 -0.167 0.000 0.784 214 A N 0.121 122.601 122.820 -0.567 0.000 1.978 214 A HA -0.168 4.151 4.320 -0.000 0.000 0.220 214 A C 2.141 179.551 177.584 -0.290 0.000 1.170 214 A CA 2.269 54.042 52.037 -0.440 0.000 0.636 214 A CB -1.331 17.371 19.000 -0.497 0.000 0.810 214 A HN 0.372 nan 8.150 nan 0.000 0.448 215 S N -2.478 113.040 115.700 -0.304 0.000 2.554 215 S HA 0.299 4.769 4.470 -0.000 0.000 0.226 215 S C 0.549 175.133 174.600 -0.026 0.000 0.980 215 S CA 0.740 58.923 58.200 -0.027 0.000 0.939 215 S CB -0.213 63.101 63.200 0.190 0.000 0.832 215 S HN 0.768 nan 8.310 nan 0.000 0.486 216 S N 0.675 116.329 115.700 -0.077 0.000 3.635 216 S HA -0.127 4.343 4.470 -0.000 0.000 0.328 216 S C 0.056 174.642 174.600 -0.024 0.000 1.135 216 S CA 1.036 59.205 58.200 -0.051 0.000 0.942 216 S CB -2.278 60.901 63.200 -0.036 0.000 0.930 216 S HN 0.781 nan 8.310 nan 0.000 0.512 217 T N 1.985 116.535 114.554 -0.006 0.000 2.855 217 T HA 0.582 4.932 4.350 -0.000 0.000 0.281 217 T C -0.145 174.546 174.700 -0.014 0.000 1.007 217 T CA -0.642 61.461 62.100 0.005 0.000 1.009 217 T CB 1.615 70.506 68.868 0.038 0.000 0.983 217 T HN 0.185 nan 8.240 nan 0.000 0.455 218 K N 1.613 121.996 120.400 -0.029 0.000 2.422 218 K HA 0.751 5.071 4.320 -0.000 0.000 0.251 218 K C -1.496 175.073 176.600 -0.053 0.000 0.933 218 K CA -0.909 55.350 56.287 -0.048 0.000 0.798 218 K CB 2.674 35.146 32.500 -0.047 0.000 1.238 218 K HN 0.271 nan 8.250 nan 0.000 0.428 219 V N 1.735 121.605 119.914 -0.074 0.000 2.638 219 V HA 0.291 4.411 4.120 -0.000 0.000 0.306 219 V C -1.143 174.900 176.094 -0.084 0.000 1.052 219 V CA -0.882 61.373 62.300 -0.076 0.000 0.885 219 V CB 2.054 33.819 31.823 -0.096 0.000 0.999 219 V HN 0.736 nan 8.190 nan 0.000 0.424 220 D N 3.645 124.010 120.400 -0.059 0.000 2.446 220 D HA 0.298 4.938 4.640 -0.000 0.000 0.251 220 D C -0.500 175.782 176.300 -0.031 0.000 1.137 220 D CA -0.527 53.441 54.000 -0.054 0.000 0.890 220 D CB 2.113 42.894 40.800 -0.032 0.000 1.071 220 D HN 0.384 nan 8.370 nan 0.000 0.528 221 K N 2.153 122.526 120.400 -0.044 0.000 2.334 221 K HA 0.178 4.498 4.320 -0.000 0.000 0.265 221 K C -0.331 176.302 176.600 0.054 0.000 1.039 221 K CA -0.718 55.572 56.287 0.004 0.000 0.920 221 K CB 0.824 33.318 32.500 -0.010 0.000 1.160 221 K HN 0.013 nan 8.250 nan 0.000 0.451 222 K N 5.643 126.094 120.400 0.084 0.000 2.368 222 K HA 0.114 4.434 4.320 -0.000 0.000 0.282 222 K C -0.048 176.660 176.600 0.181 0.000 1.035 222 K CA -0.488 55.881 56.287 0.137 0.000 0.973 222 K CB 0.396 32.966 32.500 0.117 0.000 0.957 222 K HN 0.482 nan 8.250 nan 0.000 0.474 227 P HA 0.194 nan 4.420 nan 0.000 0.272 227 P C -0.124 177.258 177.300 0.136 0.000 1.223 227 P CA -0.189 63.027 63.100 0.193 0.000 0.784 227 P CB 0.734 32.338 31.700 -0.160 0.000 0.923 228 R N 0.561 121.155 120.500 0.157 0.000 2.738 228 R HA 0.479 4.819 4.340 -0.000 0.000 0.268 228 R C 0.935 177.268 176.300 0.055 0.000 1.062 228 R CA 0.885 57.042 56.100 0.094 0.000 1.158 228 R CB -0.340 30.015 30.300 0.091 0.000 1.046 228 R HN 0.886 nan 8.270 nan 0.000 0.493 229 G N 1.632 110.453 108.800 0.036 0.000 2.685 229 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.387 229 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.387 229 G C -2.565 172.338 174.900 0.004 0.000 1.324 229 G CA -1.267 43.842 45.100 0.016 0.000 0.878 229 G HN 0.458 nan 8.290 nan 0.000 0.527 230 P HA 0.420 nan 4.420 nan 0.000 0.266 230 P C 0.494 177.777 177.300 -0.029 0.000 1.195 230 P CA 0.803 63.894 63.100 -0.015 0.000 0.768 230 P CB 0.836 32.524 31.700 -0.019 0.000 0.838 231 T N 0.000 114.540 114.554 -0.023 0.000 3.816 231 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 231 T CA 0.000 62.080 62.100 -0.034 0.000 1.349 231 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 231 T HN 0.000 nan 8.240 nan 0.000 0.658