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 1g65_1_K DATA FIRST_RESID 2 DATA SEQUENCE TTLAFRFQGG IIVAVDSRAT AGNWVASQTV KKVIEINPFL LGTMAGGAAD DATA SEQUENCE CQFWETWLGS QCRLHELREK ERISVAAASK ILSNLVYQYK GAGLSMGTMI DATA SEQUENCE CGYKEGPTIY YVDSDGTRLK GDIFCVGSGQ TFAYGVLDSN YKWDLSVEDA DATA SEQUENCE LYLGKRSILA AAHRDAYSGG SVNLYHVTED XGWIYHGNHD VGELFWKVKE DATA SEQUENCE EEGSFNNVIG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.739 174.700 0.065 0.000 1.109 2 T CA 0.000 62.147 62.100 0.079 0.000 1.349 2 T CB 0.000 68.924 68.868 0.094 0.000 0.612 3 T N 1.608 116.194 114.554 0.053 0.000 2.900 3 T HA 0.899 5.249 4.350 -0.000 0.000 0.303 3 T C -1.225 173.504 174.700 0.049 0.000 1.142 3 T CA -1.035 61.102 62.100 0.061 0.000 1.007 3 T CB 2.051 70.959 68.868 0.067 0.000 1.156 3 T HN 0.826 nan 8.240 nan 0.000 0.490 4 L N -0.979 120.295 121.223 0.085 0.000 2.540 4 L HA 1.035 5.375 4.340 -0.000 0.000 0.256 4 L C -1.659 175.323 176.870 0.186 0.000 1.001 4 L CA -1.312 53.594 54.840 0.109 0.000 0.843 4 L CB 1.042 43.149 42.059 0.081 0.000 1.436 4 L HN 1.396 nan 8.230 nan 0.000 0.410 5 A N 1.976 124.945 122.820 0.248 0.000 2.540 5 A HA 0.876 5.196 4.320 -0.000 0.000 0.297 5 A C -1.480 176.301 177.584 0.328 0.000 1.056 5 A CA -0.340 51.840 52.037 0.237 0.000 0.700 5 A CB 1.392 20.520 19.000 0.212 0.000 1.280 5 A HN 1.317 nan 8.150 nan 0.000 0.398 6 F N -0.440 119.582 119.950 0.120 0.000 2.645 6 F HA 0.860 5.387 4.527 0.000 0.000 0.310 6 F C -0.669 175.258 175.800 0.210 0.000 1.102 6 F CA -0.937 57.106 58.000 0.072 0.000 0.952 6 F CB 1.418 40.383 39.000 -0.058 0.000 1.326 6 F HN 0.641 nan 8.300 nan 0.000 0.456 7 R N 1.876 122.569 120.500 0.322 0.000 2.598 7 R HA 0.834 5.174 4.340 -0.000 0.000 0.279 7 R C -1.490 174.999 176.300 0.315 0.000 0.984 7 R CA -0.655 55.610 56.100 0.275 0.000 0.999 7 R CB 1.726 32.180 30.300 0.258 0.000 1.114 7 R HN 0.848 nan 8.270 nan 0.000 0.493 8 F N -1.310 118.392 119.950 -0.414 0.000 2.978 8 F HA 0.146 4.673 4.527 0.000 0.000 0.324 8 F C 0.799 176.021 175.800 -0.964 0.000 1.157 8 F CA -1.094 56.258 58.000 -1.081 0.000 0.879 8 F CB 0.815 39.544 39.000 -0.451 0.000 1.364 8 F HN 0.392 nan 8.300 nan 0.000 0.465 9 Q N 1.426 120.588 119.800 -1.062 0.000 2.065 9 Q HA -0.178 4.162 4.340 -0.000 0.000 0.213 9 Q C 1.543 177.287 176.000 -0.428 0.000 1.012 9 Q CA 2.924 58.518 55.803 -0.348 0.000 0.876 9 Q CB -1.083 27.627 28.738 -0.046 0.000 0.954 9 Q HN 1.104 nan 8.270 nan 0.000 0.413 10 G N -0.857 107.488 108.800 -0.758 0.000 3.124 10 G HA2 0.376 4.336 3.960 -0.000 0.000 0.212 10 G HA3 0.376 4.336 3.960 -0.000 0.000 0.212 10 G C 0.611 175.085 174.900 -0.710 0.000 1.181 10 G CA 0.697 45.462 45.100 -0.558 0.000 0.803 10 G HN 0.835 nan 8.290 nan 0.000 0.529 11 G N -0.377 107.753 108.800 -1.116 0.000 2.254 11 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.193 11 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.193 11 G C -0.860 173.794 174.900 -0.410 0.000 1.233 11 G CA -0.385 44.386 45.100 -0.548 0.000 1.290 11 G HN 0.462 nan 8.290 nan 0.000 0.517 12 I N 1.069 121.652 120.570 0.022 0.000 2.686 12 I HA 0.539 4.709 4.170 -0.000 0.000 0.295 12 I C -0.828 175.432 176.117 0.238 0.000 1.114 12 I CA -0.980 60.410 61.300 0.150 0.000 1.038 12 I CB 2.150 40.229 38.000 0.131 0.000 1.238 12 I HN 0.333 nan 8.210 nan 0.000 0.420 13 I N 5.529 126.016 120.570 -0.139 0.000 2.493 13 I HA 0.520 4.690 4.170 -0.000 0.000 0.298 13 I C -0.386 175.687 176.117 -0.074 0.000 0.998 13 I CA -0.884 60.292 61.300 -0.205 0.000 1.137 13 I CB 1.898 39.447 38.000 -0.753 0.000 1.310 13 I HN 0.116 nan 8.210 nan 0.000 0.445 14 V N 4.592 124.579 119.914 0.122 0.000 2.524 14 V HA 0.788 4.908 4.120 -0.000 0.000 0.297 14 V C -0.181 176.052 176.094 0.232 0.000 1.035 14 V CA -0.578 61.819 62.300 0.160 0.000 0.867 14 V CB 1.640 33.540 31.823 0.128 0.000 1.004 14 V HN 0.897 nan 8.190 nan 0.000 0.426 15 A N 4.629 127.567 122.820 0.197 0.000 2.393 15 A HA 1.009 5.329 4.320 -0.000 0.000 0.306 15 A C -0.785 176.891 177.584 0.154 0.000 1.050 15 A CA -0.552 51.604 52.037 0.199 0.000 0.724 15 A CB 2.164 21.268 19.000 0.174 0.000 1.248 15 A HN 1.669 nan 8.150 nan 0.000 0.424 16 V N -0.006 119.999 119.914 0.151 0.000 3.159 16 V HA 0.774 4.894 4.120 -0.000 0.000 0.308 16 V C -0.449 175.707 176.094 0.104 0.000 1.190 16 V CA -0.561 61.806 62.300 0.110 0.000 1.037 16 V CB 1.883 33.762 31.823 0.093 0.000 1.060 16 V HN 1.030 nan 8.190 nan 0.000 0.437 17 D N 1.448 121.896 120.400 0.080 0.000 2.496 17 D HA 0.422 5.062 4.640 -0.000 0.000 0.283 17 D C 0.413 176.749 176.300 0.061 0.000 1.214 17 D CA 0.275 54.315 54.000 0.068 0.000 1.089 17 D CB 1.662 42.496 40.800 0.055 0.000 1.141 17 D HN 1.400 nan 8.370 nan 0.000 0.580 18 S N -1.816 113.910 115.700 0.043 0.000 2.924 18 S HA 0.148 4.618 4.470 -0.000 0.000 0.244 18 S C -0.131 174.478 174.600 0.015 0.000 0.842 18 S CA -0.845 57.375 58.200 0.034 0.000 1.086 18 S CB -0.087 63.135 63.200 0.037 0.000 1.295 18 S HN 0.581 nan 8.310 nan 0.000 0.500 19 R N 1.270 121.779 120.500 0.015 0.000 2.346 19 R HA 0.798 5.138 4.340 -0.000 0.000 0.311 19 R C -0.796 175.507 176.300 0.005 0.000 0.983 19 R CA -0.197 55.902 56.100 -0.001 0.000 0.880 19 R CB 1.316 31.617 30.300 0.002 0.000 1.100 19 R HN 0.387 nan 8.270 nan 0.000 0.453 20 A N 3.001 125.812 122.820 -0.015 0.000 2.304 20 A HA 0.453 4.773 4.320 -0.000 0.000 0.314 20 A C -0.630 176.943 177.584 -0.018 0.000 1.187 20 A CA -0.650 51.384 52.037 -0.005 0.000 0.810 20 A CB 1.328 20.328 19.000 0.000 0.000 1.183 20 A HN 0.815 nan 8.150 nan 0.000 0.487 21 T N -0.622 113.934 114.554 0.003 0.000 2.856 21 T HA 0.718 5.068 4.350 -0.000 0.000 0.283 21 T C -0.240 174.494 174.700 0.058 0.000 1.008 21 T CA -0.095 62.015 62.100 0.017 0.000 0.997 21 T CB 1.807 70.682 68.868 0.011 0.000 0.992 21 T HN 1.464 nan 8.240 nan 0.000 0.454 22 A N 2.211 125.136 122.820 0.174 0.000 2.937 22 A HA 0.785 5.105 4.320 -0.000 0.000 0.338 22 A C 1.307 178.977 177.584 0.144 0.000 1.273 22 A CA 0.075 52.218 52.037 0.177 0.000 0.937 22 A CB -1.041 18.135 19.000 0.294 0.000 1.133 22 A HN 2.124 nan 8.150 nan 0.000 0.491 23 G N 1.967 110.780 108.800 0.023 0.000 2.609 23 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.288 23 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.288 23 G C 0.750 175.700 174.900 0.083 0.000 1.211 23 G CA 0.504 45.605 45.100 0.001 0.000 0.963 23 G HN 0.583 nan 8.290 nan 0.000 0.541 24 N N 0.387 119.206 118.700 0.199 0.000 2.254 24 N HA 0.114 4.854 4.740 -0.000 0.000 0.190 24 N C 0.443 176.119 175.510 0.277 0.000 1.107 24 N CA 0.296 53.513 53.050 0.279 0.000 0.869 24 N CB 0.210 38.830 38.487 0.222 0.000 0.983 24 N HN 0.594 nan 8.380 nan 0.000 0.487 25 W N 2.009 123.345 121.300 0.060 0.000 2.272 25 W HA 0.276 4.936 4.660 -0.000 0.000 0.318 25 W C -0.944 175.601 176.519 0.044 0.000 1.255 25 W CA -0.310 57.059 57.345 0.040 0.000 1.200 25 W CB 0.771 30.244 29.460 0.021 0.000 1.170 25 W HN -0.403 nan 8.180 nan 0.000 0.549 26 V N 8.551 128.077 119.914 -0.646 0.000 2.339 26 V HA 0.069 4.189 4.120 -0.000 0.000 0.261 26 V C 1.233 176.706 176.094 -1.036 0.000 1.058 26 V CA 0.580 62.516 62.300 -0.607 0.000 0.897 26 V CB 0.244 31.818 31.823 -0.415 0.000 1.052 26 V HN 0.801 nan 8.190 nan 0.000 0.480 27 A N 4.308 126.790 122.820 -0.563 0.000 1.929 27 A HA 0.155 4.475 4.320 -0.000 0.000 0.216 27 A C 1.138 178.632 177.584 -0.149 0.000 1.176 27 A CA 1.342 53.239 52.037 -0.233 0.000 0.628 27 A CB 0.105 19.153 19.000 0.080 0.000 0.816 27 A HN 0.812 nan 8.150 nan 0.000 0.444 28 S N -2.858 112.752 115.700 -0.150 0.000 2.578 28 S HA 0.410 4.880 4.470 -0.000 0.000 0.272 28 S C -0.922 173.629 174.600 -0.082 0.000 1.145 28 S CA -0.503 57.642 58.200 -0.092 0.000 0.835 28 S CB 0.870 64.052 63.200 -0.030 0.000 1.104 28 S HN 0.268 nan 8.310 nan 0.000 0.458 29 Q N 1.166 120.928 119.800 -0.063 0.000 2.164 29 Q HA 0.152 4.492 4.340 -0.000 0.000 0.226 29 Q C 0.280 176.270 176.000 -0.017 0.000 0.813 29 Q CA 0.360 56.137 55.803 -0.044 0.000 0.978 29 Q CB 1.226 29.931 28.738 -0.054 0.000 1.149 29 Q HN 0.817 nan 8.270 nan 0.000 0.489 30 T N -2.548 112.000 114.554 -0.011 0.000 3.308 30 T HA 0.374 4.724 4.350 -0.000 0.000 0.270 30 T C 0.097 174.802 174.700 0.008 0.000 0.992 30 T CA -0.248 61.854 62.100 0.003 0.000 0.931 30 T CB 0.059 68.928 68.868 0.002 0.000 1.142 30 T HN -0.206 nan 8.240 nan 0.000 0.525 31 V N 1.827 121.746 119.914 0.009 0.000 2.465 31 V HA 0.429 4.549 4.120 -0.000 0.000 0.279 31 V C 0.035 176.138 176.094 0.016 0.000 1.045 31 V CA -0.835 61.471 62.300 0.010 0.000 0.938 31 V CB 1.233 33.062 31.823 0.010 0.000 0.986 31 V HN 0.369 nan 8.190 nan 0.000 0.467 32 K N 4.012 124.416 120.400 0.006 0.000 2.284 32 K HA 0.310 4.630 4.320 -0.000 0.000 0.287 32 K C 0.614 177.209 176.600 -0.009 0.000 1.081 32 K CA 0.125 56.412 56.287 0.001 0.000 0.910 32 K CB 0.519 33.004 32.500 -0.026 0.000 1.088 32 K HN 0.467 nan 8.250 nan 0.000 0.478 33 K N 1.056 121.457 120.400 0.002 0.000 2.374 33 K HA 0.143 4.463 4.320 -0.000 0.000 0.196 33 K C -0.318 176.253 176.600 -0.049 0.000 1.023 33 K CA -0.006 56.276 56.287 -0.008 0.000 1.103 33 K CB 0.694 33.205 32.500 0.018 0.000 0.848 33 K HN 0.170 nan 8.250 nan 0.000 0.528 34 V N 2.498 122.351 119.914 -0.103 0.000 2.448 34 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 34 V C -0.296 175.636 176.094 -0.269 0.000 1.025 34 V CA -0.758 61.395 62.300 -0.246 0.000 0.859 34 V CB 1.806 33.331 31.823 -0.496 0.000 0.988 34 V HN 0.110 nan 8.190 nan 0.000 0.431 35 I N 3.944 124.371 120.570 -0.238 0.000 2.354 35 I HA 0.382 4.552 4.170 -0.000 0.000 0.292 35 I C 0.131 176.094 176.117 -0.257 0.000 0.989 35 I CA -0.528 60.655 61.300 -0.195 0.000 1.188 35 I CB 1.818 39.759 38.000 -0.099 0.000 1.342 35 I HN 0.651 nan 8.210 nan 0.000 0.457 36 E N 6.167 126.210 120.200 -0.262 0.000 1.941 36 E HA 0.207 4.557 4.350 -0.000 0.000 0.275 36 E C 0.685 177.280 176.600 -0.009 0.000 1.113 36 E CA -0.105 56.151 56.400 -0.239 0.000 0.878 36 E CB 0.932 30.488 29.700 -0.239 0.000 1.070 36 E HN 0.546 nan 8.360 nan 0.000 0.399 37 I N 2.136 122.722 120.570 0.027 0.000 2.162 37 I HA -0.187 3.983 4.170 -0.000 0.000 0.238 37 I C 0.797 176.993 176.117 0.131 0.000 1.076 37 I CA 0.857 62.195 61.300 0.062 0.000 1.353 37 I CB -0.129 37.900 38.000 0.048 0.000 1.063 37 I HN 0.493 nan 8.210 nan 0.000 0.408 38 N N -1.302 117.534 118.700 0.226 0.000 2.610 38 N HA 0.248 4.988 4.740 -0.000 0.000 0.264 38 N C -2.553 173.197 175.510 0.399 0.000 1.348 38 N CA -1.854 51.353 53.050 0.263 0.000 0.819 38 N CB 1.054 39.663 38.487 0.203 0.000 1.521 38 N HN -0.335 nan 8.380 nan 0.000 0.497 39 P HA -0.025 nan 4.420 nan 0.000 0.229 39 P C -0.569 176.484 177.300 -0.412 0.000 1.147 39 P CA 1.366 64.338 63.100 -0.215 0.000 0.766 39 P CB -0.194 31.357 31.700 -0.249 0.000 0.775 40 F N -3.153 116.885 119.950 0.146 0.000 2.825 40 F HA 0.295 4.822 4.527 -0.000 0.000 0.322 40 F C 0.566 176.517 175.800 0.252 0.000 1.127 40 F CA -0.257 57.858 58.000 0.193 0.000 1.164 40 F CB 0.805 39.888 39.000 0.139 0.000 1.101 40 F HN -0.265 nan 8.300 nan 0.000 0.529 41 L N 2.009 123.492 121.223 0.433 0.000 2.438 41 L HA 0.595 4.935 4.340 -0.000 0.000 0.270 41 L C -1.209 175.750 176.870 0.148 0.000 0.972 41 L CA -0.589 54.407 54.840 0.260 0.000 0.831 41 L CB 2.728 44.895 42.059 0.180 0.000 1.273 41 L HN -0.022 nan 8.230 nan 0.000 0.405 42 L N 2.381 123.629 121.223 0.043 0.000 2.370 42 L HA 0.817 5.157 4.340 -0.000 0.000 0.266 42 L C 0.048 176.873 176.870 -0.074 0.000 1.002 42 L CA -0.622 54.138 54.840 -0.134 0.000 0.818 42 L CB 2.292 44.194 42.059 -0.262 0.000 1.325 42 L HN 0.624 nan 8.230 nan 0.000 0.418 43 G N -0.069 108.663 108.800 -0.114 0.000 2.617 43 G HA2 0.613 4.573 3.960 -0.000 0.000 0.306 43 G HA3 0.613 4.573 3.960 -0.000 0.000 0.306 43 G C -0.695 174.155 174.900 -0.083 0.000 1.360 43 G CA -0.379 44.689 45.100 -0.054 0.000 0.983 43 G HN 0.494 nan 8.290 nan 0.000 0.496 44 T N -0.116 114.415 114.554 -0.038 0.000 2.902 44 T HA 0.729 5.079 4.350 -0.000 0.000 0.283 44 T C 0.270 174.969 174.700 -0.002 0.000 1.009 44 T CA -0.735 61.349 62.100 -0.028 0.000 1.051 44 T CB 1.544 70.419 68.868 0.012 0.000 0.999 44 T HN 0.407 nan 8.240 nan 0.000 0.474 45 M N 1.772 121.374 119.600 0.003 0.000 2.508 45 M HA 0.760 5.240 4.480 -0.000 0.000 0.327 45 M C -0.625 175.693 176.300 0.030 0.000 1.160 45 M CA -1.072 54.239 55.300 0.017 0.000 0.980 45 M CB 2.318 34.927 32.600 0.015 0.000 1.693 45 M HN 0.944 nan 8.290 nan 0.000 0.452 46 A N 1.579 124.420 122.820 0.034 0.000 2.512 46 A HA 0.850 5.170 4.320 -0.000 0.000 0.294 46 A C -0.313 177.291 177.584 0.034 0.000 1.054 46 A CA 0.152 52.213 52.037 0.041 0.000 0.756 46 A CB 1.153 20.188 19.000 0.058 0.000 1.293 46 A HN 1.319 nan 8.150 nan 0.000 0.395 47 G N 0.512 109.328 108.800 0.027 0.000 2.250 47 G HA2 0.491 4.451 3.960 -0.000 0.000 0.196 47 G HA3 0.491 4.451 3.960 -0.000 0.000 0.196 47 G C 0.489 175.396 174.900 0.012 0.000 1.308 47 G CA 0.061 45.172 45.100 0.018 0.000 1.207 47 G HN 2.143 nan 8.290 nan 0.000 0.505 48 G N 0.358 109.164 108.800 0.010 0.000 2.398 48 G HA2 0.597 4.557 3.960 -0.000 0.000 0.246 48 G HA3 0.597 4.557 3.960 -0.000 0.000 0.246 48 G C 1.262 176.173 174.900 0.020 0.000 1.289 48 G CA 1.262 46.367 45.100 0.008 0.000 0.869 48 G HN 1.870 nan 8.290 nan 0.000 0.543 49 A N 3.166 125.995 122.820 0.016 0.000 1.835 49 A HA 0.116 4.436 4.320 -0.000 0.000 0.215 49 A C 2.844 180.444 177.584 0.028 0.000 1.199 49 A CA 2.648 54.698 52.037 0.022 0.000 0.615 49 A CB -1.060 17.951 19.000 0.019 0.000 0.838 49 A HN 1.405 nan 8.150 nan 0.000 0.444 50 A N 0.100 122.929 122.820 0.015 0.000 1.859 50 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 50 A C 1.760 179.362 177.584 0.031 0.000 1.198 50 A CA 2.274 54.316 52.037 0.009 0.000 0.629 50 A CB -1.032 17.944 19.000 -0.040 0.000 0.830 50 A HN 0.499 nan 8.150 nan 0.000 0.446 51 D N -0.596 119.825 120.400 0.035 0.000 2.149 51 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 51 D C 2.012 178.442 176.300 0.217 0.000 1.001 51 D CA 1.565 55.649 54.000 0.140 0.000 0.849 51 D CB -0.737 40.129 40.800 0.111 0.000 0.939 51 D HN 0.475 nan 8.370 nan 0.000 0.449 52 C N 0.291 119.667 119.300 0.126 0.000 2.508 52 C HA -0.061 4.399 4.460 -0.000 0.000 0.280 52 C C 2.736 177.790 174.990 0.107 0.000 1.262 52 C CA 0.264 59.352 59.018 0.117 0.000 1.706 52 C CB -0.867 26.912 27.740 0.064 0.000 2.078 52 C HN 0.403 nan 8.230 nan 0.000 0.480 53 Q N -0.441 119.400 119.800 0.069 0.000 2.029 53 Q HA -0.283 4.057 4.340 -0.000 0.000 0.209 53 Q C 2.011 178.029 176.000 0.030 0.000 0.999 53 Q CA 2.284 58.111 55.803 0.039 0.000 0.857 53 Q CB -0.512 28.244 28.738 0.031 0.000 0.926 53 Q HN 0.753 nan 8.270 nan 0.000 0.415 54 F N -0.266 119.596 119.950 -0.146 0.000 2.010 54 F HA -0.260 4.267 4.527 -0.000 0.000 0.296 54 F C 1.764 177.363 175.800 -0.335 0.000 1.146 54 F CA 1.834 59.641 58.000 -0.321 0.000 1.181 54 F CB -0.451 38.218 39.000 -0.552 0.000 0.965 54 F HN 0.128 nan 8.300 nan 0.000 0.480 55 W N 0.658 122.113 121.300 0.259 0.000 2.468 55 W HA -0.077 4.583 4.660 -0.000 0.000 0.262 55 W C 2.244 178.858 176.519 0.158 0.000 1.241 55 W CA 0.923 58.346 57.345 0.130 0.000 1.232 55 W CB -0.306 29.160 29.460 0.009 0.000 1.124 55 W HN 0.153 nan 8.180 nan 0.000 0.597 56 E N -0.882 119.462 120.200 0.239 0.000 2.190 56 E HA -0.078 4.272 4.350 -0.000 0.000 0.191 56 E C 1.993 178.650 176.600 0.095 0.000 0.978 56 E CA 1.183 57.684 56.400 0.169 0.000 0.839 56 E CB -0.173 29.583 29.700 0.094 0.000 0.787 56 E HN 0.100 nan 8.360 nan 0.000 0.473 57 T N 0.662 115.223 114.554 0.011 0.000 2.746 57 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 57 T C 1.247 175.935 174.700 -0.020 0.000 1.039 57 T CA 1.229 63.298 62.100 -0.052 0.000 1.142 57 T CB -0.349 68.435 68.868 -0.140 0.000 0.866 57 T HN 0.394 nan 8.240 nan 0.000 0.444 58 W N 1.649 122.797 121.300 -0.254 0.000 2.358 58 W HA -0.116 4.544 4.660 0.000 0.000 0.303 58 W C 1.894 178.398 176.519 -0.025 0.000 1.208 58 W CA 0.604 57.839 57.345 -0.185 0.000 1.274 58 W CB -0.602 28.733 29.460 -0.207 0.000 1.138 58 W HN 0.153 nan 8.180 nan 0.000 0.515 59 L N 1.698 123.120 121.223 0.331 0.000 2.043 59 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 59 L C 2.440 179.245 176.870 -0.109 0.000 1.075 59 L CA 2.750 57.642 54.840 0.087 0.000 0.752 59 L CB -1.485 40.688 42.059 0.191 0.000 0.891 59 L HN 0.146 nan 8.230 nan 0.000 0.432 60 G N -1.694 107.073 108.800 -0.055 0.000 2.476 60 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.218 60 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.218 60 G C 1.611 176.437 174.900 -0.124 0.000 1.164 60 G CA 1.001 46.061 45.100 -0.067 0.000 0.768 60 G HN 0.493 nan 8.290 nan 0.000 0.560 61 S N 0.279 115.865 115.700 -0.190 0.000 2.356 61 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 61 S C 2.477 176.909 174.600 -0.280 0.000 1.032 61 S CA 1.307 59.373 58.200 -0.223 0.000 1.005 61 S CB -0.230 62.810 63.200 -0.267 0.000 0.867 61 S HN 0.354 nan 8.310 nan 0.000 0.449 62 Q N 0.301 119.822 119.800 -0.466 0.000 2.170 62 Q HA -0.073 4.267 4.340 -0.000 0.000 0.203 62 Q C 2.490 178.363 176.000 -0.211 0.000 0.976 62 Q CA 0.935 56.483 55.803 -0.425 0.000 0.858 62 Q CB -0.977 27.352 28.738 -0.681 0.000 0.907 62 Q HN 0.564 nan 8.270 nan 0.000 0.433 63 C N 0.308 119.504 119.300 -0.173 0.000 2.446 63 C HA -0.084 4.375 4.460 -0.000 0.000 0.277 63 C C 2.829 177.799 174.990 -0.034 0.000 1.275 63 C CA 0.731 59.690 59.018 -0.099 0.000 1.727 63 C CB -0.729 26.964 27.740 -0.078 0.000 2.010 63 C HN 0.468 nan 8.230 nan 0.000 0.486 64 R N 0.916 121.388 120.500 -0.047 0.000 2.073 64 R HA -0.059 4.281 4.340 -0.000 0.000 0.234 64 R C 1.828 178.122 176.300 -0.010 0.000 1.134 64 R CA 1.663 57.751 56.100 -0.019 0.000 0.952 64 R CB -1.035 29.244 30.300 -0.034 0.000 0.850 64 R HN 0.293 nan 8.270 nan 0.000 0.433 65 L N 0.271 121.473 121.223 -0.036 0.000 2.013 65 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 65 L C 2.342 179.220 176.870 0.014 0.000 1.073 65 L CA 2.454 57.277 54.840 -0.027 0.000 0.753 65 L CB -1.166 40.859 42.059 -0.057 0.000 0.890 65 L HN 0.467 nan 8.230 nan 0.000 0.432 66 H N -0.885 118.141 119.070 -0.074 0.000 2.422 66 H HA -0.151 4.405 4.556 0.000 0.000 0.298 66 H C 2.141 177.440 175.328 -0.049 0.000 1.098 66 H CA 1.860 57.872 56.048 -0.059 0.000 1.315 66 H CB 0.267 29.991 29.762 -0.063 0.000 1.382 66 H HN 0.460 nan 8.280 nan 0.000 0.523 67 E N 0.183 120.454 120.200 0.118 0.000 2.017 67 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 67 E C 2.353 178.941 176.600 -0.019 0.000 0.997 67 E CA 1.314 57.746 56.400 0.054 0.000 0.804 67 E CB -0.058 29.666 29.700 0.040 0.000 0.757 67 E HN 0.471 nan 8.360 nan 0.000 0.448 68 L N 0.366 121.577 121.223 -0.021 0.000 2.013 68 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 68 L C 2.678 179.511 176.870 -0.061 0.000 1.073 68 L CA 1.306 56.125 54.840 -0.035 0.000 0.753 68 L CB -0.294 41.748 42.059 -0.028 0.000 0.890 68 L HN 0.018 nan 8.230 nan 0.000 0.432 69 R N -0.418 120.030 120.500 -0.087 0.000 2.092 69 R HA -0.092 4.248 4.340 -0.000 0.000 0.231 69 R C 1.767 177.970 176.300 -0.162 0.000 1.119 69 R CA 1.069 57.098 56.100 -0.118 0.000 0.970 69 R CB 0.100 30.322 30.300 -0.130 0.000 0.864 69 R HN 0.280 nan 8.270 nan 0.000 0.440 70 E N -0.592 119.464 120.200 -0.239 0.000 2.526 70 E HA 0.078 4.428 4.350 -0.000 0.000 0.208 70 E C 0.192 176.713 176.600 -0.131 0.000 0.997 70 E CA -0.008 56.251 56.400 -0.236 0.000 0.961 70 E CB 0.939 30.375 29.700 -0.441 0.000 1.030 70 E HN 0.020 nan 8.360 nan 0.000 0.483 71 K N 0.389 120.734 120.400 -0.091 0.000 3.577 71 K HA -0.237 4.083 4.320 -0.000 0.000 0.300 71 K C 0.352 176.931 176.600 -0.035 0.000 1.235 71 K CA 1.639 57.895 56.287 -0.051 0.000 1.028 71 K CB -0.925 31.548 32.500 -0.046 0.000 1.306 71 K HN 0.236 nan 8.250 nan 0.000 0.432 72 E N 0.258 120.441 120.200 -0.029 0.000 2.227 72 E HA 0.375 4.725 4.350 -0.000 0.000 0.268 72 E C -0.627 176.008 176.600 0.059 0.000 0.990 72 E CA -0.900 55.501 56.400 0.001 0.000 0.856 72 E CB 1.015 30.723 29.700 0.012 0.000 1.159 72 E HN 0.132 nan 8.360 nan 0.000 0.401 73 R N 2.285 122.789 120.500 0.008 0.000 2.441 73 R HA 0.258 4.598 4.340 -0.000 0.000 0.284 73 R C 0.019 176.316 176.300 -0.006 0.000 1.070 73 R CA -0.377 55.720 56.100 -0.007 0.000 1.047 73 R CB 0.623 30.849 30.300 -0.123 0.000 1.016 73 R HN 0.547 nan 8.270 nan 0.000 0.477 74 I N 2.959 123.484 120.570 -0.076 0.000 2.710 74 I HA -0.074 4.096 4.170 -0.000 0.000 0.286 74 I C 0.444 176.452 176.117 -0.183 0.000 1.181 74 I CA 0.516 61.619 61.300 -0.329 0.000 1.430 74 I CB 0.749 38.477 38.000 -0.452 0.000 1.367 74 I HN 0.781 nan 8.210 nan 0.000 0.577 75 S N 5.444 121.036 115.700 -0.179 0.000 2.617 75 S HA 0.153 4.623 4.470 -0.000 0.000 0.259 75 S C 1.013 175.565 174.600 -0.080 0.000 1.301 75 S CA -0.457 57.685 58.200 -0.097 0.000 0.984 75 S CB 1.457 64.614 63.200 -0.072 0.000 0.954 75 S HN 0.524 nan 8.310 nan 0.000 0.572 76 V N 1.316 121.224 119.914 -0.010 0.000 2.407 76 V HA 0.002 4.122 4.120 -0.000 0.000 0.245 76 V C 3.009 179.055 176.094 -0.080 0.000 1.041 76 V CA 1.723 64.046 62.300 0.039 0.000 1.040 76 V CB -1.881 30.048 31.823 0.177 0.000 0.671 76 V HN 1.001 nan 8.190 nan 0.000 0.455 77 A N 0.435 123.201 122.820 -0.090 0.000 1.917 77 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 77 A C 2.383 179.755 177.584 -0.353 0.000 1.182 77 A CA 2.445 54.261 52.037 -0.370 0.000 0.633 77 A CB -0.736 18.203 19.000 -0.102 0.000 0.819 77 A HN 0.578 nan 8.150 nan 0.000 0.448 78 A N -0.554 122.141 122.820 -0.208 0.000 1.898 78 A HA 0.318 4.638 4.320 -0.000 0.000 0.214 78 A C 2.495 179.968 177.584 -0.186 0.000 1.183 78 A CA 1.655 53.580 52.037 -0.187 0.000 0.622 78 A CB -0.979 17.908 19.000 -0.188 0.000 0.824 78 A HN 1.055 nan 8.150 nan 0.000 0.444 79 A N 0.594 123.308 122.820 -0.177 0.000 1.908 79 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 79 A C 2.542 180.064 177.584 -0.102 0.000 1.181 79 A CA 2.570 54.530 52.037 -0.127 0.000 0.627 79 A CB -0.966 17.985 19.000 -0.082 0.000 0.818 79 A HN 0.967 nan 8.150 nan 0.000 0.445 80 S N -0.386 115.213 115.700 -0.168 0.000 2.357 80 S HA -0.161 4.309 4.470 -0.000 0.000 0.221 80 S C 1.936 176.438 174.600 -0.164 0.000 1.031 80 S CA 1.531 59.623 58.200 -0.180 0.000 0.982 80 S CB -0.391 62.600 63.200 -0.347 0.000 0.853 80 S HN 0.540 nan 8.310 nan 0.000 0.458 81 K N 0.803 121.076 120.400 -0.211 0.000 2.209 81 K HA 0.082 4.402 4.320 -0.000 0.000 0.204 81 K C 1.928 178.500 176.600 -0.047 0.000 1.048 81 K CA 1.171 57.378 56.287 -0.134 0.000 0.940 81 K CB -0.349 32.067 32.500 -0.140 0.000 0.729 81 K HN 0.498 nan 8.250 nan 0.000 0.451 82 I N 0.298 120.855 120.570 -0.022 0.000 2.090 82 I HA -0.300 3.870 4.170 -0.000 0.000 0.236 82 I C 2.153 178.361 176.117 0.151 0.000 1.064 82 I CA 0.820 62.163 61.300 0.073 0.000 1.324 82 I CB -0.266 37.763 38.000 0.048 0.000 1.044 82 I HN 0.191 nan 8.210 nan 0.000 0.399 83 L N 0.395 121.703 121.223 0.141 0.000 2.042 83 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 83 L C 2.723 179.605 176.870 0.019 0.000 1.076 83 L CA 2.050 56.972 54.840 0.137 0.000 0.749 83 L CB -0.662 41.462 42.059 0.108 0.000 0.893 83 L HN 0.235 nan 8.230 nan 0.000 0.432 84 S N -0.552 115.140 115.700 -0.014 0.000 2.353 84 S HA -0.252 4.218 4.470 -0.000 0.000 0.222 84 S C 1.858 176.455 174.600 -0.005 0.000 1.035 84 S CA 2.056 60.233 58.200 -0.039 0.000 1.025 84 S CB -0.547 62.614 63.200 -0.066 0.000 0.902 84 S HN 0.706 nan 8.310 nan 0.000 0.440 85 N N 0.982 119.687 118.700 0.008 0.000 2.166 85 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 85 N C 1.861 177.410 175.510 0.064 0.000 1.019 85 N CA 1.086 54.161 53.050 0.042 0.000 0.856 85 N CB -0.209 38.300 38.487 0.036 0.000 0.993 85 N HN 0.313 nan 8.380 nan 0.000 0.426 86 L N 1.193 122.430 121.223 0.023 0.000 1.994 86 L HA -0.085 4.255 4.340 -0.000 0.000 0.208 86 L C 2.058 178.828 176.870 -0.167 0.000 1.071 86 L CA 1.565 56.347 54.840 -0.098 0.000 0.745 86 L CB -0.985 40.919 42.059 -0.257 0.000 0.892 86 L HN 0.030 nan 8.230 nan 0.000 0.431 87 V N -0.233 119.560 119.914 -0.201 0.000 2.332 87 V HA -0.354 3.766 4.120 -0.000 0.000 0.248 87 V C 2.454 178.521 176.094 -0.044 0.000 1.055 87 V CA 2.196 64.371 62.300 -0.209 0.000 1.038 87 V CB -0.674 31.045 31.823 -0.173 0.000 0.651 87 V HN 0.638 nan 8.190 nan 0.000 0.450 88 Y N -0.237 120.004 120.300 -0.098 0.000 2.421 88 Y HA -0.184 4.366 4.550 -0.000 0.000 0.292 88 Y C 2.555 178.419 175.900 -0.060 0.000 1.136 88 Y CA 1.417 59.477 58.100 -0.065 0.000 1.255 88 Y CB 0.111 38.540 38.460 -0.052 0.000 0.991 88 Y HN 0.268 nan 8.280 nan 0.000 0.552 89 Q N -0.755 119.038 119.800 -0.012 0.000 2.123 89 Q HA -0.174 4.166 4.340 -0.000 0.000 0.199 89 Q C 1.339 177.193 176.000 -0.244 0.000 0.966 89 Q CA 1.499 57.220 55.803 -0.137 0.000 0.845 89 Q CB -0.511 28.154 28.738 -0.122 0.000 0.907 89 Q HN 0.670 nan 8.270 nan 0.000 0.439 90 Y N 0.874 121.012 120.300 -0.270 0.000 2.502 90 Y HA 0.045 4.595 4.550 -0.000 0.000 0.295 90 Y C 0.712 176.471 175.900 -0.235 0.000 1.193 90 Y CA -0.151 57.799 58.100 -0.250 0.000 1.295 90 Y CB 0.104 38.387 38.460 -0.296 0.000 1.059 90 Y HN -0.110 nan 8.280 nan 0.000 0.514 91 K N 0.558 120.851 120.400 -0.179 0.000 2.491 91 K HA 0.095 4.415 4.320 -0.000 0.000 0.279 91 K C 1.173 177.677 176.600 -0.160 0.000 1.026 91 K CA 1.277 57.436 56.287 -0.214 0.000 1.070 91 K CB -0.230 32.007 32.500 -0.439 0.000 0.887 91 K HN 0.505 nan 8.250 nan 0.000 0.481 92 G N 2.315 111.057 108.800 -0.097 0.000 2.175 92 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 92 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 92 G C 0.560 175.432 174.900 -0.046 0.000 0.982 92 G CA 0.268 45.325 45.100 -0.071 0.000 0.641 92 G HN 0.778 nan 8.290 nan 0.000 0.527 93 A N -0.226 122.579 122.820 -0.025 0.000 2.267 93 A HA 0.624 4.944 4.320 -0.000 0.000 0.213 93 A C 2.279 179.863 177.584 -0.000 0.000 1.192 93 A CA 1.760 53.800 52.037 0.005 0.000 0.851 93 A CB -0.146 18.901 19.000 0.078 0.000 0.881 93 A HN 2.389 nan 8.150 nan 0.000 0.494 94 G N -0.830 107.960 108.800 -0.016 0.000 2.131 94 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.201 94 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.201 94 G C -0.046 174.836 174.900 -0.031 0.000 1.000 94 G CA -0.044 45.044 45.100 -0.021 0.000 0.680 94 G HN 0.345 nan 8.290 nan 0.000 0.514 95 L N 1.215 122.408 121.223 -0.050 0.000 2.410 95 L HA 0.526 4.866 4.340 -0.000 0.000 0.273 95 L C 0.677 177.517 176.870 -0.050 0.000 1.152 95 L CA 0.162 54.957 54.840 -0.075 0.000 0.855 95 L CB 1.555 43.517 42.059 -0.161 0.000 1.129 95 L HN 0.221 nan 8.230 nan 0.000 0.463 96 S N 6.585 122.268 115.700 -0.029 0.000 2.669 96 S HA 0.731 5.201 4.470 -0.000 0.000 0.315 96 S C -0.593 174.004 174.600 -0.005 0.000 1.106 96 S CA -0.749 57.441 58.200 -0.016 0.000 1.107 96 S CB 0.291 63.486 63.200 -0.009 0.000 0.990 96 S HN 0.555 nan 8.310 nan 0.000 0.471 97 M N 3.034 122.625 119.600 -0.014 0.000 2.333 97 M HA 0.584 5.064 4.480 -0.000 0.000 0.286 97 M C -0.719 175.559 176.300 -0.037 0.000 1.113 97 M CA -0.828 54.466 55.300 -0.010 0.000 0.959 97 M CB 1.274 33.876 32.600 0.003 0.000 1.776 97 M HN 0.534 nan 8.290 nan 0.000 0.492 98 G N 1.259 110.051 108.800 -0.015 0.000 2.626 98 G HA2 0.661 4.621 3.960 -0.000 0.000 0.304 98 G HA3 0.661 4.621 3.960 -0.000 0.000 0.304 98 G C -1.378 173.510 174.900 -0.019 0.000 1.385 98 G CA -0.448 44.638 45.100 -0.022 0.000 0.957 98 G HN 0.872 nan 8.290 nan 0.000 0.504 99 T N 1.117 115.606 114.554 -0.109 0.000 2.883 99 T HA 0.720 5.070 4.350 -0.000 0.000 0.301 99 T C -0.793 173.880 174.700 -0.044 0.000 1.158 99 T CA -0.597 61.475 62.100 -0.046 0.000 1.007 99 T CB 1.489 70.332 68.868 -0.041 0.000 1.186 99 T HN 0.387 nan 8.240 nan 0.000 0.499 100 M N 3.600 123.215 119.600 0.026 0.000 2.326 100 M HA 0.543 5.023 4.480 -0.000 0.000 0.306 100 M C -1.102 175.239 176.300 0.070 0.000 1.054 100 M CA -0.917 54.423 55.300 0.066 0.000 0.922 100 M CB 2.049 34.729 32.600 0.133 0.000 1.632 100 M HN 0.367 nan 8.290 nan 0.000 0.436 101 I N 2.888 123.525 120.570 0.111 0.000 2.359 101 I HA 0.327 4.497 4.170 -0.000 0.000 0.284 101 I C -0.801 175.421 176.117 0.175 0.000 1.018 101 I CA -0.378 60.993 61.300 0.119 0.000 1.173 101 I CB 0.602 38.670 38.000 0.114 0.000 1.326 101 I HN 0.707 nan 8.210 nan 0.000 0.462 102 C N 4.611 123.993 119.300 0.137 0.000 2.417 102 C HA 0.993 5.453 4.460 -0.000 0.000 0.324 102 C C 0.739 175.833 174.990 0.174 0.000 1.240 102 C CA -0.402 58.714 59.018 0.163 0.000 1.632 102 C CB 0.988 28.811 27.740 0.138 0.000 2.241 102 C HN 1.014 nan 8.230 nan 0.000 0.499 103 G N 0.776 109.702 108.800 0.210 0.000 2.441 103 G HA2 0.542 4.502 3.960 -0.000 0.000 0.294 103 G HA3 0.542 4.502 3.960 -0.000 0.000 0.294 103 G C -2.427 172.651 174.900 0.295 0.000 1.393 103 G CA -0.380 44.874 45.100 0.257 0.000 0.796 103 G HN 0.649 nan 8.290 nan 0.000 0.494 104 Y N 0.430 120.861 120.300 0.219 0.000 2.477 104 Y HA 0.446 4.996 4.550 -0.000 0.000 0.347 104 Y C 1.230 177.236 175.900 0.177 0.000 0.981 104 Y CA -0.377 57.840 58.100 0.195 0.000 1.033 104 Y CB 1.987 40.568 38.460 0.201 0.000 1.245 104 Y HN 0.790 nan 8.280 nan 0.000 0.455 105 K N 0.854 121.161 120.400 -0.155 0.000 5.647 105 K HA -0.371 3.949 4.320 -0.000 0.000 0.351 105 K C 0.941 177.484 176.600 -0.096 0.000 0.725 105 K CA 2.764 58.993 56.287 -0.095 0.000 1.254 105 K CB -0.765 31.697 32.500 -0.065 0.000 1.484 105 K HN 0.881 nan 8.250 nan 0.000 0.745 106 E N -0.450 119.667 120.200 -0.138 0.000 2.166 106 E HA 0.260 4.610 4.350 -0.000 0.000 0.192 106 E C 1.113 177.645 176.600 -0.112 0.000 0.967 106 E CA 0.339 56.689 56.400 -0.085 0.000 0.840 106 E CB 0.387 30.068 29.700 -0.031 0.000 0.795 106 E HN 0.506 nan 8.360 nan 0.000 0.470 107 G N 1.122 109.730 108.800 -0.319 0.000 2.512 107 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.210 107 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.210 107 G C -2.837 172.004 174.900 -0.100 0.000 1.295 107 G CA -0.943 44.005 45.100 -0.253 0.000 0.934 107 G HN -0.045 nan 8.290 nan 0.000 0.554 108 P HA 0.508 nan 4.420 nan 0.000 0.276 108 P C -0.388 177.021 177.300 0.181 0.000 1.230 108 P CA 0.348 63.627 63.100 0.298 0.000 0.776 108 P CB 1.447 33.298 31.700 0.252 0.000 0.888 109 T N 3.646 118.305 114.554 0.175 0.000 2.952 109 T HA 0.594 4.944 4.350 -0.000 0.000 0.305 109 T C -0.489 174.317 174.700 0.176 0.000 1.064 109 T CA -0.311 61.880 62.100 0.152 0.000 1.008 109 T CB 0.696 69.658 68.868 0.156 0.000 1.078 109 T HN 0.152 nan 8.240 nan 0.000 0.459 110 I N 2.588 123.234 120.570 0.127 0.000 2.498 110 I HA 0.506 4.676 4.170 -0.000 0.000 0.290 110 I C -1.427 174.727 176.117 0.062 0.000 1.032 110 I CA -0.927 60.485 61.300 0.186 0.000 1.073 110 I CB 1.850 40.021 38.000 0.285 0.000 1.251 110 I HN 0.562 nan 8.210 nan 0.000 0.426 111 Y N 4.779 125.179 120.300 0.166 0.000 2.391 111 Y HA 0.387 4.937 4.550 -0.000 0.000 0.341 111 Y C -0.709 175.165 175.900 -0.042 0.000 0.965 111 Y CA -0.639 57.509 58.100 0.081 0.000 1.067 111 Y CB 2.038 40.523 38.460 0.041 0.000 1.199 111 Y HN 0.428 nan 8.280 nan 0.000 0.450 112 Y N 3.487 123.648 120.300 -0.232 0.000 2.328 112 Y HA 0.713 5.263 4.550 -0.000 0.000 0.337 112 Y C -1.476 174.345 175.900 -0.131 0.000 1.008 112 Y CA -1.033 56.821 58.100 -0.410 0.000 1.129 112 Y CB 0.934 38.789 38.460 -1.009 0.000 1.185 112 Y HN 0.341 nan 8.280 nan 0.000 0.476 113 V N 7.074 126.588 119.914 -0.666 0.000 2.569 113 V HA 0.324 4.444 4.120 -0.000 0.000 0.301 113 V C -1.205 174.511 176.094 -0.630 0.000 1.044 113 V CA -0.730 61.268 62.300 -0.503 0.000 0.874 113 V CB 1.742 33.441 31.823 -0.206 0.000 1.002 113 V HN 0.877 nan 8.190 nan 0.000 0.424 114 D N 2.241 122.318 120.400 -0.540 0.000 2.450 114 D HA 0.362 5.002 4.640 -0.000 0.000 0.238 114 D C 1.008 177.220 176.300 -0.146 0.000 1.020 114 D CA -0.171 53.637 54.000 -0.320 0.000 1.010 114 D CB 1.574 42.236 40.800 -0.230 0.000 1.342 114 D HN 0.337 nan 8.370 nan 0.000 0.530 115 S N -0.729 114.916 115.700 -0.091 0.000 2.537 115 S HA -0.142 4.328 4.470 -0.000 0.000 0.240 115 S C 0.657 175.239 174.600 -0.030 0.000 0.981 115 S CA 0.628 58.787 58.200 -0.068 0.000 0.948 115 S CB -0.381 62.781 63.200 -0.063 0.000 0.759 115 S HN 0.469 nan 8.310 nan 0.000 0.531 116 D N 1.366 121.763 120.400 -0.005 0.000 2.347 116 D HA 0.223 4.863 4.640 -0.000 0.000 0.213 116 D C 1.530 177.884 176.300 0.090 0.000 0.985 116 D CA 0.927 54.949 54.000 0.036 0.000 0.879 116 D CB -0.207 40.625 40.800 0.053 0.000 0.919 116 D HN 0.588 nan 8.370 nan 0.000 0.526 117 G N 0.340 109.177 108.800 0.061 0.000 2.134 117 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.209 117 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.209 117 G C 0.305 175.219 174.900 0.024 0.000 0.993 117 G CA 0.135 45.293 45.100 0.097 0.000 0.669 117 G HN 0.261 nan 8.290 nan 0.000 0.519 118 T N 0.560 115.121 114.554 0.012 0.000 2.817 118 T HA 0.606 4.956 4.350 -0.000 0.000 0.293 118 T C 0.253 174.945 174.700 -0.014 0.000 0.964 118 T CA -0.061 62.064 62.100 0.042 0.000 1.085 118 T CB 1.844 70.794 68.868 0.138 0.000 0.921 118 T HN 0.532 nan 8.240 nan 0.000 0.502 119 R N 3.111 123.637 120.500 0.044 0.000 2.532 119 R HA 0.672 5.012 4.340 -0.000 0.000 0.297 119 R C -1.817 174.594 176.300 0.185 0.000 0.984 119 R CA -0.644 55.497 56.100 0.068 0.000 0.884 119 R CB 0.823 31.144 30.300 0.035 0.000 1.182 119 R HN 0.577 nan 8.270 nan 0.000 0.442 120 L N 3.048 124.419 121.223 0.247 0.000 2.445 120 L HA 0.517 4.857 4.340 -0.000 0.000 0.262 120 L C -0.905 176.047 176.870 0.136 0.000 0.974 120 L CA -0.941 54.038 54.840 0.231 0.000 0.822 120 L CB 2.474 44.678 42.059 0.241 0.000 1.339 120 L HN 0.534 nan 8.230 nan 0.000 0.409 121 K N 0.996 121.414 120.400 0.030 0.000 2.159 121 K HA 0.836 5.156 4.320 -0.000 0.000 0.266 121 K C -0.473 176.206 176.600 0.131 0.000 0.975 121 K CA -0.286 55.846 56.287 -0.258 0.000 0.865 121 K CB 1.785 34.032 32.500 -0.422 0.000 1.087 121 K HN 0.788 nan 8.250 nan 0.000 0.446 122 G N 2.412 111.354 108.800 0.237 0.000 2.559 122 G HA2 0.128 4.088 3.960 -0.000 0.000 0.291 122 G HA3 0.128 4.088 3.960 -0.000 0.000 0.291 122 G C -0.931 173.925 174.900 -0.074 0.000 1.424 122 G CA -0.635 44.480 45.100 0.025 0.000 0.786 122 G HN 0.648 nan 8.290 nan 0.000 0.485 123 D N -1.011 119.279 120.400 -0.183 0.000 2.277 123 D HA 0.186 4.826 4.640 -0.000 0.000 0.209 123 D C 0.570 176.788 176.300 -0.137 0.000 0.970 123 D CA 0.755 54.730 54.000 -0.042 0.000 0.874 123 D CB 0.498 41.355 40.800 0.094 0.000 0.982 123 D HN 0.295 nan 8.370 nan 0.000 0.504 124 I N -0.044 120.262 120.570 -0.440 0.000 2.533 124 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 124 I C -1.344 174.440 176.117 -0.555 0.000 1.056 124 I CA -0.763 60.338 61.300 -0.330 0.000 1.057 124 I CB 2.056 39.864 38.000 -0.321 0.000 1.240 124 I HN -0.229 nan 8.210 nan 0.000 0.423 125 F N 4.053 124.071 119.950 0.113 0.000 2.588 125 F HA 0.509 5.036 4.527 -0.000 0.000 0.314 125 F C -0.658 175.078 175.800 -0.106 0.000 1.134 125 F CA -0.596 57.452 58.000 0.079 0.000 0.961 125 F CB 1.913 40.964 39.000 0.085 0.000 1.239 125 F HN 0.323 nan 8.300 nan 0.000 0.448 126 C N 2.981 122.138 119.300 -0.239 0.000 2.408 126 C HA 0.893 5.353 4.460 -0.000 0.000 0.321 126 C C -0.567 174.310 174.990 -0.189 0.000 1.245 126 C CA -0.947 57.762 59.018 -0.515 0.000 1.523 126 C CB 1.338 28.223 27.740 -1.425 0.000 2.178 126 C HN 0.575 nan 8.230 nan 0.000 0.488 127 V N 2.747 122.641 119.914 -0.034 0.000 2.760 127 V HA 0.986 5.106 4.120 -0.000 0.000 0.309 127 V C 0.252 176.386 176.094 0.067 0.000 1.077 127 V CA 0.689 63.033 62.300 0.073 0.000 0.910 127 V CB 1.623 33.548 31.823 0.171 0.000 1.008 127 V HN 1.434 nan 8.190 nan 0.000 0.424 128 G N 2.943 111.793 108.800 0.083 0.000 2.355 128 G HA2 0.117 4.077 3.960 -0.000 0.000 0.619 128 G HA3 0.117 4.077 3.960 -0.000 0.000 0.619 128 G C 0.586 175.541 174.900 0.092 0.000 1.337 128 G CA 0.179 45.329 45.100 0.084 0.000 0.993 128 G HN 1.354 nan 8.290 nan 0.000 0.599 129 S N -1.241 114.528 115.700 0.115 0.000 2.419 129 S HA 0.075 4.545 4.470 -0.000 0.000 0.235 129 S C 2.102 176.808 174.600 0.176 0.000 1.019 129 S CA 2.177 60.469 58.200 0.152 0.000 0.982 129 S CB -0.109 63.223 63.200 0.220 0.000 0.789 129 S HN 2.112 nan 8.310 nan 0.000 0.490 130 G N 1.439 110.353 108.800 0.189 0.000 3.337 130 G HA2 0.207 4.167 3.960 -0.000 0.000 0.246 130 G HA3 0.207 4.167 3.960 -0.000 0.000 0.246 130 G C 1.243 176.223 174.900 0.134 0.000 1.131 130 G CA 0.116 45.385 45.100 0.282 0.000 0.773 130 G HN 0.728 nan 8.290 nan 0.000 0.544 131 Q N 0.680 120.503 119.800 0.037 0.000 2.152 131 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 131 Q C 2.201 178.179 176.000 -0.038 0.000 0.985 131 Q CA 2.079 57.850 55.803 -0.053 0.000 0.863 131 Q CB -1.211 27.516 28.738 -0.019 0.000 0.904 131 Q HN 0.361 nan 8.270 nan 0.000 0.422 132 T N -1.211 113.295 114.554 -0.080 0.000 2.746 132 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 132 T C 1.500 176.097 174.700 -0.171 0.000 1.039 132 T CA 1.131 63.147 62.100 -0.140 0.000 1.142 132 T CB -0.514 68.121 68.868 -0.388 0.000 0.866 132 T HN 0.267 nan 8.240 nan 0.000 0.444 133 F N 2.497 122.488 119.950 0.069 0.000 2.171 133 F HA 0.245 4.772 4.527 -0.000 0.000 0.300 133 F C 2.940 178.764 175.800 0.041 0.000 1.090 133 F CA 0.342 58.375 58.000 0.055 0.000 1.293 133 F CB -1.181 37.848 39.000 0.049 0.000 1.013 133 F HN 0.286 nan 8.300 nan 0.000 0.486 134 A N -0.961 121.946 122.820 0.145 0.000 1.872 134 A HA -0.167 4.153 4.320 -0.000 0.000 0.214 134 A C 2.097 179.691 177.584 0.016 0.000 1.187 134 A CA 1.110 53.167 52.037 0.034 0.000 0.614 134 A CB -1.463 17.499 19.000 -0.064 0.000 0.826 134 A HN 0.427 nan 8.150 nan 0.000 0.442 135 Y N 0.201 120.494 120.300 -0.013 0.000 2.193 135 Y HA -0.241 4.309 4.550 -0.000 0.000 0.285 135 Y C 2.768 178.639 175.900 -0.049 0.000 1.166 135 Y CA 0.636 58.704 58.100 -0.053 0.000 1.181 135 Y CB -0.399 38.021 38.460 -0.066 0.000 0.976 135 Y HN 0.418 nan 8.280 nan 0.000 0.520 136 G N -0.601 108.286 108.800 0.145 0.000 2.459 136 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 136 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 136 G C 1.670 176.601 174.900 0.052 0.000 1.183 136 G CA 1.477 46.626 45.100 0.082 0.000 0.776 136 G HN 0.266 nan 8.290 nan 0.000 0.552 137 V N 0.533 120.476 119.914 0.048 0.000 2.283 137 V HA -0.062 4.058 4.120 -0.000 0.000 0.243 137 V C 2.627 178.705 176.094 -0.027 0.000 1.039 137 V CA 1.435 63.736 62.300 0.003 0.000 1.016 137 V CB -0.565 31.255 31.823 -0.005 0.000 0.650 137 V HN 0.318 nan 8.190 nan 0.000 0.449 138 L N 0.866 122.063 121.223 -0.043 0.000 1.971 138 L HA -0.246 4.094 4.340 -0.000 0.000 0.215 138 L C 2.123 178.958 176.870 -0.059 0.000 1.072 138 L CA 2.358 57.129 54.840 -0.115 0.000 0.758 138 L CB -1.104 40.855 42.059 -0.165 0.000 0.889 138 L HN 0.332 nan 8.230 nan 0.000 0.433 139 D N -0.887 119.513 120.400 0.000 0.000 2.158 139 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 139 D C 2.413 178.739 176.300 0.044 0.000 0.995 139 D CA 1.613 55.627 54.000 0.023 0.000 0.846 139 D CB -0.302 40.503 40.800 0.007 0.000 0.941 139 D HN 0.604 nan 8.370 nan 0.000 0.456 140 S N -0.564 115.147 115.700 0.018 0.000 2.428 140 S HA -0.054 4.416 4.470 -0.000 0.000 0.230 140 S C 1.459 176.060 174.600 0.002 0.000 1.014 140 S CA 0.770 58.975 58.200 0.009 0.000 0.957 140 S CB -0.191 63.008 63.200 -0.002 0.000 0.784 140 S HN 0.149 nan 8.310 nan 0.000 0.499 141 N N -0.617 118.080 118.700 -0.006 0.000 2.205 141 N HA 0.262 5.002 4.740 -0.000 0.000 0.201 141 N C -0.460 175.025 175.510 -0.042 0.000 1.128 141 N CA -0.340 52.695 53.050 -0.025 0.000 0.867 141 N CB 0.286 38.755 38.487 -0.031 0.000 0.996 141 N HN 0.540 nan 8.380 nan 0.000 0.503 142 Y N 1.621 121.842 120.300 -0.132 0.000 2.359 142 Y HA 0.369 4.919 4.550 -0.000 0.000 0.330 142 Y C -0.597 175.272 175.900 -0.052 0.000 1.143 142 Y CA 0.005 58.011 58.100 -0.156 0.000 1.318 142 Y CB 0.460 38.786 38.460 -0.223 0.000 1.234 142 Y HN -0.253 nan 8.280 nan 0.000 0.522 143 K N 5.952 125.778 120.400 -0.957 0.000 2.542 143 K HA 0.057 4.377 4.320 -0.000 0.000 0.259 143 K C -0.327 175.855 176.600 -0.697 0.000 0.932 143 K CA -0.699 55.206 56.287 -0.637 0.000 0.820 143 K CB 0.558 32.911 32.500 -0.245 0.000 1.345 143 K HN 0.809 nan 8.250 nan 0.000 0.432 144 W N 3.474 124.510 121.300 -0.441 0.000 2.335 144 W HA -0.149 4.511 4.660 -0.000 0.000 0.311 144 W C -0.212 176.312 176.519 0.008 0.000 1.213 144 W CA 1.765 59.039 57.345 -0.118 0.000 1.274 144 W CB 0.323 29.809 29.460 0.042 0.000 1.148 144 W HN 0.607 nan 8.180 nan 0.000 0.498 145 D N 2.003 122.486 120.400 0.138 0.000 2.644 145 D HA 0.019 4.659 4.640 -0.000 0.000 0.252 145 D C 0.145 176.452 176.300 0.012 0.000 1.254 145 D CA 0.398 54.465 54.000 0.113 0.000 0.884 145 D CB -0.432 40.454 40.800 0.144 0.000 1.034 145 D HN 0.050 nan 8.370 nan 0.000 0.473 146 L N 0.633 121.822 121.223 -0.058 0.000 2.453 146 L HA 0.038 4.378 4.340 -0.000 0.000 0.261 146 L C 1.020 177.895 176.870 0.008 0.000 1.179 146 L CA -0.018 54.774 54.840 -0.080 0.000 0.813 146 L CB 1.086 43.018 42.059 -0.212 0.000 1.110 146 L HN -0.058 nan 8.230 nan 0.000 0.466 147 S N 0.655 116.342 115.700 -0.023 0.000 2.616 147 S HA 0.242 4.712 4.470 -0.000 0.000 0.277 147 S C 1.084 175.685 174.600 0.002 0.000 1.234 147 S CA -0.850 57.363 58.200 0.022 0.000 1.028 147 S CB 1.449 64.643 63.200 -0.011 0.000 0.988 147 S HN 0.356 nan 8.310 nan 0.000 0.522 148 V N 2.058 122.019 119.914 0.078 0.000 2.453 148 V HA -0.197 3.923 4.120 -0.000 0.000 0.252 148 V C 2.682 178.681 176.094 -0.159 0.000 1.068 148 V CA 2.484 64.779 62.300 -0.007 0.000 1.070 148 V CB -1.177 30.642 31.823 -0.007 0.000 0.664 148 V HN 1.056 nan 8.190 nan 0.000 0.461 149 E N -0.170 119.965 120.200 -0.109 0.000 2.051 149 E HA -0.214 4.136 4.350 -0.000 0.000 0.189 149 E C 1.826 178.373 176.600 -0.088 0.000 0.979 149 E CA 1.301 57.630 56.400 -0.118 0.000 0.803 149 E CB -0.035 29.612 29.700 -0.090 0.000 0.761 149 E HN 0.591 nan 8.360 nan 0.000 0.451 150 D N 0.540 120.892 120.400 -0.081 0.000 2.144 150 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 150 D C 1.801 178.088 176.300 -0.021 0.000 0.978 150 D CA 1.249 55.228 54.000 -0.036 0.000 0.833 150 D CB -0.319 40.444 40.800 -0.061 0.000 0.961 150 D HN 0.288 nan 8.370 nan 0.000 0.470 151 A N 0.966 123.686 122.820 -0.166 0.000 1.858 151 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 151 A C 2.396 179.942 177.584 -0.064 0.000 1.190 151 A CA 0.999 52.900 52.037 -0.227 0.000 0.617 151 A CB -0.938 17.530 19.000 -0.887 0.000 0.827 151 A HN 0.194 nan 8.150 nan 0.000 0.443 152 L N -2.093 119.043 121.223 -0.144 0.000 1.990 152 L HA -0.276 4.064 4.340 -0.000 0.000 0.213 152 L C 2.626 179.497 176.870 0.002 0.000 1.072 152 L CA 2.341 57.129 54.840 -0.087 0.000 0.755 152 L CB -0.777 41.170 42.059 -0.186 0.000 0.889 152 L HN 0.648 nan 8.230 nan 0.000 0.432 153 Y N 0.301 120.541 120.300 -0.100 0.000 2.070 153 Y HA -0.359 4.191 4.550 -0.000 0.000 0.280 153 Y C 2.512 178.388 175.900 -0.041 0.000 1.148 153 Y CA 1.821 59.870 58.100 -0.085 0.000 1.125 153 Y CB -0.240 38.162 38.460 -0.097 0.000 0.975 153 Y HN 0.057 nan 8.280 nan 0.000 0.492 154 L N 0.853 122.056 121.223 -0.034 0.000 1.997 154 L HA -0.169 4.171 4.340 -0.000 0.000 0.216 154 L C 2.434 179.240 176.870 -0.106 0.000 1.074 154 L CA 2.505 57.276 54.840 -0.115 0.000 0.763 154 L CB -1.540 40.493 42.059 -0.043 0.000 0.890 154 L HN 0.396 nan 8.230 nan 0.000 0.434 155 G N -0.824 108.035 108.800 0.098 0.000 2.459 155 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.217 155 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.217 155 G C 1.698 176.615 174.900 0.028 0.000 1.183 155 G CA 0.986 46.203 45.100 0.195 0.000 0.776 155 G HN 0.513 nan 8.290 nan 0.000 0.552 156 K N 0.153 120.529 120.400 -0.040 0.000 2.034 156 K HA -0.231 4.089 4.320 -0.000 0.000 0.214 156 K C 2.579 179.082 176.600 -0.161 0.000 1.051 156 K CA 1.744 57.976 56.287 -0.092 0.000 0.931 156 K CB -0.159 32.239 32.500 -0.170 0.000 0.715 156 K HN 0.164 nan 8.250 nan 0.000 0.446 157 R N 0.813 121.108 120.500 -0.342 0.000 2.096 157 R HA -0.021 4.319 4.340 -0.000 0.000 0.235 157 R C 2.043 178.272 176.300 -0.117 0.000 1.127 157 R CA 2.041 57.947 56.100 -0.322 0.000 0.968 157 R CB -0.582 29.368 30.300 -0.584 0.000 0.861 157 R HN 0.188 nan 8.270 nan 0.000 0.440 158 S N 0.234 115.879 115.700 -0.093 0.000 2.383 158 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 158 S C 1.668 176.287 174.600 0.031 0.000 1.026 158 S CA 1.044 59.230 58.200 -0.022 0.000 0.981 158 S CB -0.155 63.019 63.200 -0.044 0.000 0.818 158 S HN 0.188 nan 8.310 nan 0.000 0.472 159 I N 1.413 122.000 120.570 0.029 0.000 2.493 159 I HA -0.037 4.133 4.170 -0.000 0.000 0.254 159 I C 2.088 178.241 176.117 0.061 0.000 1.160 159 I CA 0.628 61.961 61.300 0.055 0.000 1.445 159 I CB -1.354 36.684 38.000 0.063 0.000 1.086 159 I HN 0.250 nan 8.210 nan 0.000 0.433 160 L N 1.547 122.801 121.223 0.052 0.000 1.976 160 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 160 L C 2.649 179.624 176.870 0.175 0.000 1.071 160 L CA 2.276 57.171 54.840 0.092 0.000 0.746 160 L CB -1.118 41.000 42.059 0.097 0.000 0.890 160 L HN 0.194 nan 8.230 nan 0.000 0.432 161 A N -0.146 122.803 122.820 0.216 0.000 1.870 161 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 161 A C 2.476 180.167 177.584 0.178 0.000 1.224 161 A CA 3.040 55.243 52.037 0.275 0.000 0.650 161 A CB -1.587 17.522 19.000 0.180 0.000 0.836 161 A HN 0.663 nan 8.150 nan 0.000 0.454 162 A N -0.581 122.329 122.820 0.150 0.000 1.908 162 A HA 0.091 4.411 4.320 -0.000 0.000 0.218 162 A C 2.531 180.109 177.584 -0.010 0.000 1.181 162 A CA 2.544 54.653 52.037 0.121 0.000 0.627 162 A CB -1.146 17.966 19.000 0.187 0.000 0.818 162 A HN 1.350 nan 8.150 nan 0.000 0.445 163 A N -1.288 121.542 122.820 0.016 0.000 1.978 163 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 163 A C 2.022 179.543 177.584 -0.104 0.000 1.170 163 A CA 2.248 54.262 52.037 -0.037 0.000 0.636 163 A CB -0.721 18.263 19.000 -0.026 0.000 0.810 163 A HN 0.765 nan 8.150 nan 0.000 0.448 164 H N -0.627 118.307 119.070 -0.226 0.000 2.276 164 H HA 0.065 4.621 4.556 -0.000 0.000 0.307 164 H C 2.334 177.444 175.328 -0.364 0.000 1.061 164 H CA 1.630 57.476 56.048 -0.338 0.000 1.336 164 H CB -0.055 29.540 29.762 -0.279 0.000 1.396 164 H HN 0.205 nan 8.280 nan 0.000 0.503 165 R N 0.665 120.846 120.500 -0.532 0.000 2.062 165 R HA -0.054 4.286 4.340 -0.000 0.000 0.231 165 R C 0.186 175.972 176.300 -0.857 0.000 1.136 165 R CA 0.999 56.578 56.100 -0.868 0.000 0.948 165 R CB -1.015 28.489 30.300 -1.326 0.000 0.845 165 R HN 0.421 nan 8.270 nan 0.000 0.430 166 D N 0.307 120.215 120.400 -0.820 0.000 2.343 166 D HA 0.134 4.774 4.640 -0.000 0.000 0.255 166 D C 0.694 176.832 176.300 -0.270 0.000 1.187 166 D CA 0.188 53.992 54.000 -0.326 0.000 0.875 166 D CB 1.391 42.246 40.800 0.090 0.000 1.136 166 D HN 0.139 nan 8.370 nan 0.000 0.469 167 A N 3.958 126.561 122.820 -0.360 0.000 2.067 167 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 167 A C 1.152 178.541 177.584 -0.324 0.000 1.158 167 A CA 0.971 52.755 52.037 -0.420 0.000 0.661 167 A CB -0.596 18.050 19.000 -0.589 0.000 0.801 167 A HN 0.685 nan 8.150 nan 0.000 0.452 168 Y N 0.444 120.735 120.300 -0.015 0.000 2.490 168 Y HA 0.239 4.789 4.550 -0.000 0.000 0.281 168 Y C 0.738 176.636 175.900 -0.003 0.000 1.174 168 Y CA -0.433 57.667 58.100 -0.001 0.000 1.295 168 Y CB -0.303 38.174 38.460 0.029 0.000 1.062 168 Y HN 0.117 nan 8.280 nan 0.000 0.522 169 S N -1.098 114.654 115.700 0.086 0.000 2.600 169 S HA 0.880 5.350 4.470 -0.000 0.000 0.300 169 S C 0.371 174.968 174.600 -0.005 0.000 1.087 169 S CA -0.267 57.967 58.200 0.056 0.000 0.965 169 S CB 2.265 65.506 63.200 0.068 0.000 1.089 169 S HN 0.428 nan 8.310 nan 0.000 0.496 170 G N -0.709 108.089 108.800 -0.003 0.000 2.356 170 G HA2 0.513 4.473 3.960 -0.000 0.000 0.266 170 G HA3 0.513 4.473 3.960 -0.000 0.000 0.266 170 G C 0.196 175.084 174.900 -0.019 0.000 1.312 170 G CA 0.259 45.339 45.100 -0.033 0.000 0.922 170 G HN 1.789 nan 8.290 nan 0.000 0.480 171 G N -0.836 107.943 108.800 -0.035 0.000 4.269 171 G HA2 0.315 4.275 3.960 -0.000 0.000 0.290 171 G HA3 0.315 4.275 3.960 -0.000 0.000 0.290 171 G C 0.723 175.623 174.900 -0.000 0.000 1.570 171 G CA 1.743 46.831 45.100 -0.021 0.000 1.072 171 G HN 2.852 nan 8.290 nan 0.000 0.681 172 S N -1.384 114.329 115.700 0.022 0.000 2.565 172 S HA 0.698 5.168 4.470 -0.000 0.000 0.269 172 S C -0.929 173.714 174.600 0.072 0.000 1.153 172 S CA -0.084 58.145 58.200 0.048 0.000 0.835 172 S CB 2.233 65.460 63.200 0.044 0.000 1.122 172 S HN 1.494 nan 8.310 nan 0.000 0.462 173 V N 1.704 121.683 119.914 0.108 0.000 2.539 173 V HA 0.491 4.611 4.120 -0.000 0.000 0.292 173 V C -0.227 175.957 176.094 0.149 0.000 1.045 173 V CA -0.651 61.730 62.300 0.135 0.000 0.945 173 V CB 1.126 33.043 31.823 0.157 0.000 0.993 173 V HN 0.947 nan 8.190 nan 0.000 0.464 174 N N 3.546 122.353 118.700 0.177 0.000 2.442 174 N HA 0.581 5.321 4.740 -0.000 0.000 0.274 174 N C -1.199 174.485 175.510 0.289 0.000 1.002 174 N CA -0.524 52.666 53.050 0.233 0.000 0.910 174 N CB 1.620 40.303 38.487 0.326 0.000 1.244 174 N HN 0.550 nan 8.380 nan 0.000 0.492 175 L N 2.862 124.185 121.223 0.166 0.000 2.334 175 L HA 0.545 4.885 4.340 -0.000 0.000 0.275 175 L C -1.211 175.719 176.870 0.101 0.000 1.036 175 L CA -0.645 54.310 54.840 0.191 0.000 0.807 175 L CB 0.787 42.946 42.059 0.166 0.000 1.231 175 L HN 0.523 nan 8.230 nan 0.000 0.438 176 Y N 0.764 121.209 120.300 0.242 0.000 2.479 176 Y HA 0.323 4.873 4.550 -0.000 0.000 0.338 176 Y C -0.554 175.546 175.900 0.333 0.000 1.055 176 Y CA -0.705 57.560 58.100 0.275 0.000 1.023 176 Y CB 1.681 40.223 38.460 0.137 0.000 1.287 176 Y HN 0.465 nan 8.280 nan 0.000 0.447 177 H N 2.615 121.934 119.070 0.415 0.000 2.489 177 H HA 0.758 5.314 4.556 0.000 0.000 0.343 177 H C -1.696 173.802 175.328 0.283 0.000 1.086 177 H CA -0.970 55.278 56.048 0.332 0.000 1.198 177 H CB 1.335 31.334 29.762 0.395 0.000 1.490 177 H HN 0.495 nan 8.280 nan 0.000 0.504 178 V N 5.589 125.606 119.914 0.171 0.000 2.357 178 V HA 0.243 4.363 4.120 -0.000 0.000 0.284 178 V C 0.398 176.349 176.094 -0.238 0.000 1.018 178 V CA -0.597 61.718 62.300 0.025 0.000 0.841 178 V CB 1.035 32.956 31.823 0.164 0.000 0.991 178 V HN 0.910 nan 8.190 nan 0.000 0.437 179 T N 0.050 114.386 114.554 -0.364 0.000 2.841 179 T HA 0.394 4.744 4.350 -0.000 0.000 0.276 179 T C 1.001 175.388 174.700 -0.521 0.000 1.003 179 T CA -0.095 61.737 62.100 -0.447 0.000 0.995 179 T CB 1.754 70.345 68.868 -0.462 0.000 1.260 179 T HN 0.690 nan 8.240 nan 0.000 0.581 180 E N 0.334 120.120 120.200 -0.690 0.000 2.267 180 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 180 E C -0.341 176.002 176.600 -0.428 0.000 0.998 180 E CA 1.105 56.874 56.400 -1.051 0.000 0.830 180 E CB -0.110 29.224 29.700 -0.609 0.000 0.751 180 E HN 0.673 nan 8.360 nan 0.000 0.491 184 W N -0.021 121.129 121.300 -0.251 0.000 2.202 184 W HA 0.717 5.377 4.660 0.000 0.000 0.332 184 W C -0.998 175.496 176.519 -0.042 0.000 1.263 184 W CA -0.905 56.403 57.345 -0.061 0.000 1.223 184 W CB 0.385 29.888 29.460 0.071 0.000 1.128 184 W HN 0.339 nan 8.180 nan 0.000 0.573 185 I N 3.674 124.512 120.570 0.448 0.000 2.447 185 I HA 0.116 4.286 4.170 -0.000 0.000 0.287 185 I C -1.012 175.209 176.117 0.174 0.000 1.023 185 I CA -1.189 60.246 61.300 0.224 0.000 1.083 185 I CB 1.513 39.519 38.000 0.010 0.000 1.245 185 I HN 0.351 nan 8.210 nan 0.000 0.434 186 Y N 5.795 126.065 120.300 -0.049 0.000 2.402 186 Y HA 0.213 4.763 4.550 -0.000 0.000 0.333 186 Y C 0.477 176.104 175.900 -0.455 0.000 1.076 186 Y CA 0.015 57.866 58.100 -0.414 0.000 1.299 186 Y CB 0.280 38.552 38.460 -0.313 0.000 1.197 186 Y HN 0.447 nan 8.280 nan 0.000 0.517 187 H N 4.762 123.574 119.070 -0.430 0.000 2.481 187 H HA 0.347 4.903 4.556 -0.000 0.000 0.273 187 H C 0.732 175.742 175.328 -0.530 0.000 1.145 187 H CA 0.410 56.256 56.048 -0.337 0.000 0.964 187 H CB -0.051 29.667 29.762 -0.073 0.000 1.722 187 H HN 0.930 nan 8.280 nan 0.000 0.573 188 G N 1.481 109.565 108.800 -1.193 0.000 2.699 188 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.686 188 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.686 188 G C -0.593 173.722 174.900 -0.974 0.000 1.301 188 G CA -0.673 43.761 45.100 -1.110 0.000 0.816 188 G HN 0.445 nan 8.290 nan 0.000 0.595 189 N N 0.616 118.907 118.700 -0.682 0.000 2.476 189 N HA 0.325 5.065 4.740 -0.000 0.000 0.257 189 N C -0.783 174.482 175.510 -0.408 0.000 0.970 189 N CA -0.561 52.293 53.050 -0.326 0.000 0.938 189 N CB 0.399 38.855 38.487 -0.051 0.000 1.144 189 N HN 0.576 nan 8.380 nan 0.000 0.500 190 H N 1.933 121.001 119.070 -0.002 0.000 2.661 190 H HA 0.088 4.644 4.556 -0.000 0.000 0.290 190 H C -0.601 174.736 175.328 0.015 0.000 1.082 190 H CA -0.562 55.488 56.048 0.004 0.000 1.234 190 H CB 0.977 30.739 29.762 -0.001 0.000 1.387 190 H HN 0.574 nan 8.280 nan 0.000 0.476 191 D N 3.171 123.634 120.400 0.105 0.000 2.472 191 D HA -0.067 4.573 4.640 -0.000 0.000 0.248 191 D C 1.168 177.506 176.300 0.063 0.000 1.174 191 D CA 0.126 54.166 54.000 0.067 0.000 0.883 191 D CB 1.158 41.991 40.800 0.055 0.000 1.149 191 D HN 0.214 nan 8.370 nan 0.000 0.488 192 V N 4.424 124.355 119.914 0.028 0.000 2.594 192 V HA -0.141 3.979 4.120 -0.000 0.000 0.253 192 V C 2.457 178.530 176.094 -0.036 0.000 1.069 192 V CA 1.907 64.201 62.300 -0.010 0.000 1.082 192 V CB -0.614 31.177 31.823 -0.053 0.000 0.680 192 V HN 0.761 nan 8.190 nan 0.000 0.469 193 G N -0.409 108.385 108.800 -0.010 0.000 2.499 193 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.221 193 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.221 193 G C 1.449 176.429 174.900 0.134 0.000 1.109 193 G CA 1.217 46.332 45.100 0.025 0.000 0.749 193 G HN 0.581 nan 8.290 nan 0.000 0.568 194 E N -1.489 118.789 120.200 0.131 0.000 2.367 194 E HA 0.207 4.557 4.350 -0.000 0.000 0.204 194 E C 1.988 178.684 176.600 0.160 0.000 0.840 194 E CA -0.442 56.079 56.400 0.202 0.000 1.051 194 E CB -0.109 29.679 29.700 0.148 0.000 1.051 194 E HN 0.191 nan 8.360 nan 0.000 0.509 195 L N 0.664 121.943 121.223 0.094 0.000 2.079 195 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 195 L C 1.858 178.739 176.870 0.019 0.000 1.081 195 L CA 1.585 56.460 54.840 0.059 0.000 0.752 195 L CB -0.473 41.614 42.059 0.046 0.000 0.896 195 L HN 0.177 nan 8.230 nan 0.000 0.433 196 F N -0.747 119.077 119.950 -0.210 0.000 2.026 196 F HA -0.291 4.236 4.527 -0.000 0.000 0.296 196 F C 2.019 177.675 175.800 -0.239 0.000 1.133 196 F CA 2.191 59.946 58.000 -0.408 0.000 1.188 196 F CB -0.662 37.843 39.000 -0.826 0.000 0.968 196 F HN 0.130 nan 8.300 nan 0.000 0.476 197 W N 0.888 122.173 121.300 -0.024 0.000 2.302 197 W HA -0.283 4.377 4.660 -0.000 0.000 0.320 197 W C 2.706 179.151 176.519 -0.124 0.000 1.241 197 W CA 1.508 58.805 57.345 -0.081 0.000 1.264 197 W CB -0.646 28.836 29.460 0.037 0.000 1.154 197 W HN -0.008 nan 8.180 nan 0.000 0.483 198 K N 0.553 121.055 120.400 0.169 0.000 2.020 198 K HA -0.231 4.089 4.320 -0.000 0.000 0.212 198 K C 1.705 178.318 176.600 0.022 0.000 1.050 198 K CA 2.204 58.539 56.287 0.081 0.000 0.929 198 K CB -0.572 31.970 32.500 0.069 0.000 0.714 198 K HN 0.033 nan 8.250 nan 0.000 0.443 199 V N 1.874 121.775 119.914 -0.020 0.000 2.407 199 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 199 V C 2.506 178.572 176.094 -0.046 0.000 1.055 199 V CA 1.937 64.230 62.300 -0.011 0.000 1.049 199 V CB -0.523 31.304 31.823 0.007 0.000 0.662 199 V HN 0.420 nan 8.190 nan 0.000 0.455 200 K N 0.172 120.483 120.400 -0.149 0.000 1.985 200 K HA -0.275 4.045 4.320 -0.000 0.000 0.210 200 K C 2.250 178.841 176.600 -0.016 0.000 1.047 200 K CA 2.194 58.417 56.287 -0.107 0.000 0.932 200 K CB -0.111 32.276 32.500 -0.188 0.000 0.716 200 K HN 0.481 nan 8.250 nan 0.000 0.439 201 E N 0.738 120.947 120.200 0.014 0.000 2.023 201 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 201 E C 1.795 178.395 176.600 -0.001 0.000 1.003 201 E CA 2.015 58.426 56.400 0.018 0.000 0.809 201 E CB 0.076 29.792 29.700 0.026 0.000 0.755 201 E HN 0.348 nan 8.360 nan 0.000 0.449 202 E N -0.150 120.047 120.200 -0.005 0.000 2.051 202 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 202 E C 2.153 178.736 176.600 -0.028 0.000 0.991 202 E CA 1.277 57.665 56.400 -0.019 0.000 0.799 202 E CB -0.090 29.596 29.700 -0.023 0.000 0.748 202 E HN 0.335 nan 8.360 nan 0.000 0.449 203 E N -0.295 119.893 120.200 -0.020 0.000 2.170 203 E HA -0.043 4.307 4.350 -0.000 0.000 0.191 203 E C 0.723 177.302 176.600 -0.036 0.000 0.981 203 E CA 0.663 57.047 56.400 -0.026 0.000 0.830 203 E CB 0.233 29.933 29.700 0.000 0.000 0.775 203 E HN 0.293 nan 8.360 nan 0.000 0.470 204 G N 1.203 109.985 108.800 -0.030 0.000 2.212 204 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.255 204 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.255 204 G C 0.064 174.939 174.900 -0.042 0.000 1.062 204 G CA 0.489 45.574 45.100 -0.025 0.000 0.815 204 G HN 0.475 nan 8.290 nan 0.000 0.497 205 S N -1.460 114.197 115.700 -0.072 0.000 2.801 205 S HA 0.815 5.285 4.470 -0.000 0.000 0.312 205 S C 0.362 174.917 174.600 -0.074 0.000 1.112 205 S CA -0.225 57.882 58.200 -0.155 0.000 0.943 205 S CB 1.202 64.210 63.200 -0.319 0.000 1.269 205 S HN 1.310 nan 8.310 nan 0.000 0.558 206 F N 0.212 120.125 119.950 -0.061 0.000 3.040 206 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 206 F C 0.653 176.474 175.800 0.036 0.000 0.948 206 F CA 0.234 58.218 58.000 -0.027 0.000 1.022 206 F CB -2.556 36.329 39.000 -0.191 0.000 1.023 206 F HN 0.726 nan 8.300 nan 0.000 0.742 207 N N 0.038 118.831 118.700 0.154 0.000 2.521 207 N HA -0.077 4.663 4.740 -0.000 0.000 0.188 207 N C 1.444 177.042 175.510 0.147 0.000 1.146 207 N CA 0.390 53.517 53.050 0.128 0.000 0.893 207 N CB -0.123 38.404 38.487 0.067 0.000 0.975 207 N HN 0.333 nan 8.380 nan 0.000 0.451 208 N N 0.602 119.419 118.700 0.195 0.000 2.421 208 N HA 0.003 4.743 4.740 -0.000 0.000 0.201 208 N C -1.073 174.557 175.510 0.200 0.000 1.198 208 N CA 0.133 53.290 53.050 0.179 0.000 0.838 208 N CB 0.214 38.823 38.487 0.203 0.000 1.011 208 N HN -0.140 nan 8.380 nan 0.000 0.463 209 V N 0.269 120.317 119.914 0.224 0.000 3.114 209 V HA 0.536 4.656 4.120 -0.000 0.000 0.308 209 V C -0.706 175.522 176.094 0.224 0.000 1.168 209 V CA -0.967 61.474 62.300 0.236 0.000 1.015 209 V CB 2.126 34.136 31.823 0.313 0.000 1.050 209 V HN -0.193 nan 8.190 nan 0.000 0.433 210 I N 1.003 121.707 120.570 0.223 0.000 2.730 210 I HA 0.977 5.147 4.170 -0.000 0.000 0.298 210 I C 0.383 176.620 176.117 0.199 0.000 1.089 210 I CA 0.265 61.671 61.300 0.176 0.000 1.041 210 I CB 2.157 40.221 38.000 0.107 0.000 1.235 210 I HN 0.994 nan 8.210 nan 0.000 0.423 211 G N 0.000 108.873 108.800 0.121 0.000 5.446 211 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 211 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925