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 1wup_1_A DATA FIRST_RESID 4 DATA SEQUENCE LPDLKIEKLD EGVYVHTSFE EVNGWGVVPK HGLVVLVNAE AYLIDTPFTA DATA SEQUENCE KDTEKLVTWF VERGYKIKGS ISSHFHSEST GGIEWLNSRS IPTYASELTN DATA SEQUENCE ELLKKDGKVQ ATNSFSGVNY WLVKNKIEVF YPGPGHTPDN VVVWLPERKI DATA SEQUENCE LFGGCFIKPY GLGNLGDANI EAWPKSAKLL KSKYGKAKLV VPSHSEVGDA DATA SEQUENCE SLLKLTLEQA VKGLNES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.797 176.870 -0.122 0.000 1.165 4 L CA 0.000 54.803 54.840 -0.061 0.000 0.813 4 L CB 0.000 42.047 42.059 -0.021 0.000 0.961 5 P HA 0.173 nan 4.420 nan 0.000 0.264 5 P C -1.162 175.931 177.300 -0.345 0.000 1.179 5 P CA 0.069 62.852 63.100 -0.529 0.000 0.763 5 P CB 0.305 31.187 31.700 -1.363 0.000 0.806 6 D N 0.504 120.768 120.400 -0.226 0.000 2.344 6 D HA 0.186 4.826 4.640 -0.000 0.000 0.244 6 D C -0.024 176.340 176.300 0.105 0.000 1.134 6 D CA -0.317 53.665 54.000 -0.030 0.000 0.930 6 D CB 0.251 41.047 40.800 -0.005 0.000 1.175 6 D HN 0.157 nan 8.370 nan 0.000 0.437 7 L N 1.286 122.612 121.223 0.171 0.000 2.483 7 L HA 0.181 4.521 4.340 -0.000 0.000 0.276 7 L C -0.398 176.597 176.870 0.207 0.000 1.213 7 L CA 0.601 55.585 54.840 0.241 0.000 0.843 7 L CB 0.140 42.291 42.059 0.153 0.000 1.107 7 L HN 0.230 nan 8.230 nan 0.000 0.487 8 K N 5.669 126.210 120.400 0.236 0.000 2.426 8 K HA 0.513 4.833 4.320 -0.000 0.000 0.254 8 K C -1.514 175.120 176.600 0.057 0.000 0.936 8 K CA -0.736 55.645 56.287 0.157 0.000 0.801 8 K CB 1.759 34.398 32.500 0.232 0.000 1.139 8 K HN 0.421 nan 8.250 nan 0.000 0.424 9 I N 3.280 123.817 120.570 -0.055 0.000 2.420 9 I HA 0.300 4.470 4.170 -0.000 0.000 0.282 9 I C -0.537 175.558 176.117 -0.036 0.000 1.019 9 I CA -0.535 60.669 61.300 -0.159 0.000 1.130 9 I CB 1.323 38.871 38.000 -0.753 0.000 1.262 9 I HN 0.578 nan 8.210 nan 0.000 0.454 10 E N 4.721 124.941 120.200 0.034 0.000 2.199 10 E HA 0.319 4.669 4.350 -0.000 0.000 0.265 10 E C -0.440 176.083 176.600 -0.129 0.000 0.882 10 E CA -0.921 55.479 56.400 0.001 0.000 0.759 10 E CB 2.893 32.570 29.700 -0.038 0.000 1.148 10 E HN 0.344 nan 8.360 nan 0.000 0.412 11 K N 2.811 122.998 120.400 -0.355 0.000 2.485 11 K HA -0.007 4.313 4.320 -0.000 0.000 0.277 11 K C 0.091 176.424 176.600 -0.445 0.000 0.990 11 K CA 0.056 55.766 56.287 -0.961 0.000 0.994 11 K CB 0.567 32.596 32.500 -0.785 0.000 0.906 11 K HN 0.457 nan 8.250 nan 0.000 0.488 12 L N 2.645 123.628 121.223 -0.400 0.000 2.453 12 L HA 0.310 4.650 4.340 -0.000 0.000 0.190 12 L C 0.102 176.864 176.870 -0.181 0.000 1.093 12 L CA 1.068 55.777 54.840 -0.218 0.000 0.834 12 L CB 0.224 42.183 42.059 -0.166 0.000 1.090 12 L HN 0.846 nan 8.230 nan 0.000 0.489 13 D N -1.523 118.764 120.400 -0.189 0.000 2.798 13 D HA 0.139 4.779 4.640 -0.000 0.000 0.308 13 D C -1.126 175.096 176.300 -0.131 0.000 1.187 13 D CA -0.568 53.352 54.000 -0.133 0.000 1.033 13 D CB 1.166 41.902 40.800 -0.107 0.000 1.445 13 D HN 0.049 nan 8.370 nan 0.000 0.550 14 E N 0.012 120.166 120.200 -0.076 0.000 2.406 14 E HA 0.310 4.660 4.350 -0.000 0.000 0.258 14 E C 0.355 176.953 176.600 -0.004 0.000 1.043 14 E CA 0.854 57.236 56.400 -0.031 0.000 0.929 14 E CB -0.111 29.579 29.700 -0.016 0.000 0.969 14 E HN 0.675 nan 8.360 nan 0.000 0.462 15 G N 2.934 111.775 108.800 0.069 0.000 2.198 15 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.260 15 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.260 15 G C -0.141 174.818 174.900 0.098 0.000 1.025 15 G CA 0.434 45.608 45.100 0.123 0.000 0.769 15 G HN 0.618 nan 8.290 nan 0.000 0.507 16 V N -0.201 119.754 119.914 0.069 0.000 2.610 16 V HA 0.716 4.836 4.120 -0.000 0.000 0.298 16 V C -1.000 175.082 176.094 -0.021 0.000 1.067 16 V CA -1.315 61.004 62.300 0.032 0.000 0.894 16 V CB 1.088 32.870 31.823 -0.068 0.000 1.015 16 V HN 0.323 nan 8.190 nan 0.000 0.432 17 Y N 4.058 124.328 120.300 -0.051 0.000 2.534 17 Y HA 0.719 5.269 4.550 -0.000 0.000 0.329 17 Y C 0.300 176.143 175.900 -0.095 0.000 1.154 17 Y CA -0.900 57.182 58.100 -0.029 0.000 1.192 17 Y CB 2.333 40.857 38.460 0.106 0.000 1.275 17 Y HN 0.397 nan 8.280 nan 0.000 0.491 18 V N 2.156 122.075 119.914 0.009 0.000 2.266 18 V HA 0.184 4.304 4.120 -0.000 0.000 0.271 18 V C -0.809 175.218 176.094 -0.111 0.000 1.032 18 V CA -0.974 61.244 62.300 -0.138 0.000 0.806 18 V CB -0.704 30.987 31.823 -0.221 0.000 1.052 18 V HN 0.813 nan 8.190 nan 0.000 0.449 19 H N 0.973 120.015 119.070 -0.047 0.000 2.764 19 H HA 0.608 5.164 4.556 -0.000 0.000 0.341 19 H C -0.222 175.095 175.328 -0.017 0.000 1.072 19 H CA -0.286 55.739 56.048 -0.039 0.000 1.444 19 H CB 0.693 30.420 29.762 -0.058 0.000 1.458 19 H HN 0.381 nan 8.280 nan 0.000 0.572 20 T N 3.869 118.490 114.554 0.111 0.000 2.930 20 T HA 0.318 4.668 4.350 -0.000 0.000 0.313 20 T C -0.466 174.298 174.700 0.106 0.000 1.019 20 T CA -0.857 61.285 62.100 0.070 0.000 1.004 20 T CB 0.377 69.298 68.868 0.089 0.000 0.987 20 T HN 0.857 nan 8.240 nan 0.000 0.456 21 S N 2.273 118.025 115.700 0.087 0.000 2.687 21 S HA 0.858 5.328 4.470 -0.000 0.000 0.283 21 S C -0.824 173.899 174.600 0.204 0.000 1.170 21 S CA -0.775 57.608 58.200 0.305 0.000 1.008 21 S CB 0.712 64.125 63.200 0.355 0.000 1.026 21 S HN 0.396 nan 8.310 nan 0.000 0.541 22 F N 0.001 120.184 119.950 0.390 0.000 2.539 22 F HA 0.668 5.195 4.527 -0.000 0.000 0.318 22 F C -0.028 175.718 175.800 -0.091 0.000 1.135 22 F CA -0.737 57.402 58.000 0.232 0.000 0.915 22 F CB 2.013 41.096 39.000 0.138 0.000 1.176 22 F HN 0.662 nan 8.300 nan 0.000 0.440 23 E N 1.419 121.393 120.200 -0.377 0.000 2.256 23 E HA 0.227 4.577 4.350 -0.000 0.000 0.268 23 E C -1.112 175.293 176.600 -0.325 0.000 0.877 23 E CA -0.614 55.358 56.400 -0.713 0.000 0.757 23 E CB 1.608 30.129 29.700 -1.964 0.000 1.183 23 E HN 0.603 nan 8.360 nan 0.000 0.418 24 E N 3.977 124.074 120.200 -0.172 0.000 1.842 24 E HA 0.094 4.444 4.350 -0.000 0.000 0.278 24 E C 0.359 176.909 176.600 -0.083 0.000 1.171 24 E CA -0.121 56.235 56.400 -0.073 0.000 1.127 24 E CB -0.033 29.642 29.700 -0.042 0.000 1.100 24 E HN 0.439 nan 8.360 nan 0.000 0.456 25 V N 1.754 121.620 119.914 -0.080 0.000 3.478 25 V HA -0.010 4.109 4.120 -0.000 0.000 0.323 25 V C 0.366 176.456 176.094 -0.008 0.000 1.241 25 V CA 0.293 62.564 62.300 -0.048 0.000 1.274 25 V CB -1.662 30.149 31.823 -0.019 0.000 1.115 25 V HN 0.841 nan 8.190 nan 0.000 0.424 26 N N -1.204 117.495 118.700 -0.001 0.000 2.678 26 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 26 N C 0.163 175.698 175.510 0.041 0.000 1.119 26 N CA 1.260 54.319 53.050 0.014 0.000 0.718 26 N CB -1.976 36.513 38.487 0.003 0.000 1.060 26 N HN 1.017 nan 8.380 nan 0.000 0.552 27 G N -1.358 107.484 108.800 0.069 0.000 2.468 27 G HA2 0.363 4.323 3.960 -0.000 0.000 0.315 27 G HA3 0.363 4.323 3.960 -0.000 0.000 0.315 27 G C 0.148 175.195 174.900 0.246 0.000 1.203 27 G CA -0.191 44.973 45.100 0.106 0.000 0.962 27 G HN 0.888 nan 8.290 nan 0.000 0.476 28 W N 2.846 124.140 121.300 -0.010 0.000 3.834 28 W HA -0.298 4.362 4.660 0.000 0.000 0.320 28 W C 0.894 177.423 176.519 0.015 0.000 1.201 28 W CA 1.280 58.628 57.345 0.005 0.000 0.701 28 W CB -1.000 28.464 29.460 0.006 0.000 2.264 28 W HN 2.024 nan 8.180 nan 0.000 1.413 29 G N 0.206 109.053 108.800 0.078 0.000 2.595 29 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.297 29 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.297 29 G C -0.130 174.814 174.900 0.073 0.000 1.181 29 G CA 1.189 46.296 45.100 0.012 0.000 0.963 29 G HN 0.935 nan 8.290 nan 0.000 0.541 30 V N 2.064 122.028 119.914 0.083 0.000 2.530 30 V HA 0.502 4.622 4.120 -0.000 0.000 0.282 30 V C 0.951 177.240 176.094 0.324 0.000 1.048 30 V CA 0.236 62.636 62.300 0.167 0.000 0.997 30 V CB 0.973 32.898 31.823 0.171 0.000 0.987 30 V HN 1.545 nan 8.190 nan 0.000 0.477 31 V N 4.469 124.557 119.914 0.292 0.000 2.555 31 V HA 0.699 4.819 4.120 -0.000 0.000 0.302 31 V C -2.806 173.418 176.094 0.216 0.000 1.038 31 V CA -2.698 59.791 62.300 0.316 0.000 0.887 31 V CB 2.025 33.991 31.823 0.238 0.000 0.991 31 V HN 0.720 nan 8.190 nan 0.000 0.434 32 P HA 0.348 nan 4.420 nan 0.000 0.280 32 P C -1.000 176.090 177.300 -0.351 0.000 1.386 32 P CA -0.168 62.631 63.100 -0.501 0.000 0.899 32 P CB 0.559 32.042 31.700 -0.360 0.000 1.098 33 K N 3.975 124.267 120.400 -0.179 0.000 2.273 33 K HA 0.158 4.478 4.320 -0.000 0.000 0.287 33 K C -0.648 175.823 176.600 -0.215 0.000 1.089 33 K CA -0.328 55.810 56.287 -0.250 0.000 0.909 33 K CB -0.710 31.593 32.500 -0.328 0.000 1.123 33 K HN 0.487 nan 8.250 nan 0.000 0.473 34 H N 2.047 120.944 119.070 -0.287 0.000 2.646 34 H HA 0.408 4.964 4.556 -0.000 0.000 0.325 34 H C 0.493 175.720 175.328 -0.169 0.000 1.075 34 H CA -0.509 55.405 56.048 -0.223 0.000 1.421 34 H CB 1.420 31.098 29.762 -0.140 0.000 1.461 34 H HN 0.844 nan 8.280 nan 0.000 0.525 35 G N 2.271 110.775 108.800 -0.494 0.000 3.211 35 G HA2 0.650 4.610 3.960 -0.000 0.000 0.262 35 G HA3 0.650 4.610 3.960 -0.000 0.000 0.262 35 G C -1.339 172.997 174.900 -0.941 0.000 1.352 35 G CA -0.706 43.865 45.100 -0.882 0.000 1.004 35 G HN 0.453 nan 8.290 nan 0.000 0.559 36 L N -0.924 119.874 121.223 -0.707 0.000 2.465 36 L HA 0.556 4.896 4.340 -0.000 0.000 0.257 36 L C -1.154 175.668 176.870 -0.080 0.000 0.988 36 L CA -1.026 53.623 54.840 -0.318 0.000 0.827 36 L CB 2.666 44.528 42.059 -0.329 0.000 1.397 36 L HN 0.271 nan 8.230 nan 0.000 0.410 37 V N 2.613 122.476 119.914 -0.085 0.000 2.357 37 V HA 0.280 4.400 4.120 -0.000 0.000 0.281 37 V C -0.158 175.825 176.094 -0.186 0.000 1.015 37 V CA -0.582 61.550 62.300 -0.281 0.000 0.827 37 V CB 1.799 33.139 31.823 -0.806 0.000 1.018 37 V HN 0.393 nan 8.190 nan 0.000 0.432 38 V N 6.612 126.449 119.914 -0.128 0.000 2.488 38 V HA 0.310 4.430 4.120 -0.000 0.000 0.277 38 V C 0.190 176.267 176.094 -0.027 0.000 1.046 38 V CA -0.197 62.063 62.300 -0.067 0.000 0.986 38 V CB 1.340 33.106 31.823 -0.096 0.000 0.989 38 V HN 0.628 nan 8.190 nan 0.000 0.475 39 L N 6.043 127.258 121.223 -0.013 0.000 2.287 39 L HA 0.273 4.613 4.340 -0.000 0.000 0.280 39 L C 1.139 178.054 176.870 0.076 0.000 1.055 39 L CA -0.314 54.522 54.840 -0.006 0.000 0.863 39 L CB 1.065 43.094 42.059 -0.050 0.000 1.245 39 L HN 0.491 nan 8.230 nan 0.000 0.432 40 V N 3.062 123.059 119.914 0.139 0.000 2.223 40 V HA -0.337 3.783 4.120 -0.000 0.000 0.246 40 V C 1.648 177.804 176.094 0.105 0.000 1.045 40 V CA 2.689 65.051 62.300 0.103 0.000 1.004 40 V CB -0.328 31.594 31.823 0.165 0.000 0.641 40 V HN 1.074 nan 8.190 nan 0.000 0.457 41 N N -0.943 117.844 118.700 0.145 0.000 3.400 41 N HA 0.188 4.928 4.740 -0.000 0.000 0.246 41 N C 1.145 176.799 175.510 0.240 0.000 1.034 41 N CA 0.767 53.910 53.050 0.154 0.000 1.158 41 N CB 0.585 39.135 38.487 0.104 0.000 1.349 41 N HN 0.382 nan 8.380 nan 0.000 0.865 42 A N -0.149 122.796 122.820 0.209 0.000 2.390 42 A HA 0.339 4.659 4.320 -0.000 0.000 0.232 42 A C -0.012 177.745 177.584 0.288 0.000 1.233 42 A CA -0.058 52.121 52.037 0.237 0.000 0.907 42 A CB 0.025 19.090 19.000 0.107 0.000 0.967 42 A HN 0.369 nan 8.150 nan 0.000 0.512 43 E N -0.209 120.122 120.200 0.218 0.000 2.195 43 E HA 0.661 5.011 4.350 -0.000 0.000 0.271 43 E C -0.539 176.097 176.600 0.061 0.000 0.923 43 E CA -0.545 55.926 56.400 0.119 0.000 0.790 43 E CB 1.922 31.661 29.700 0.065 0.000 1.155 43 E HN 0.322 nan 8.360 nan 0.000 0.402 44 A N 2.481 125.240 122.820 -0.102 0.000 2.355 44 A HA 0.643 4.963 4.320 -0.000 0.000 0.324 44 A C -1.642 175.710 177.584 -0.387 0.000 1.117 44 A CA -0.492 51.419 52.037 -0.210 0.000 0.785 44 A CB 0.586 19.393 19.000 -0.322 0.000 1.254 44 A HN 0.587 nan 8.150 nan 0.000 0.453 45 Y N 1.170 121.337 120.300 -0.221 0.000 2.338 45 Y HA 0.414 4.964 4.550 -0.000 0.000 0.333 45 Y C -0.130 175.632 175.900 -0.230 0.000 0.968 45 Y CA -0.414 57.575 58.100 -0.184 0.000 1.123 45 Y CB 1.868 40.231 38.460 -0.162 0.000 1.165 45 Y HN 0.530 nan 8.280 nan 0.000 0.452 46 L N 5.537 126.709 121.223 -0.084 0.000 2.325 46 L HA 0.248 4.588 4.340 -0.000 0.000 0.284 46 L C -0.716 176.116 176.870 -0.064 0.000 1.089 46 L CA -0.376 54.384 54.840 -0.133 0.000 0.836 46 L CB 0.205 42.172 42.059 -0.154 0.000 1.184 46 L HN 0.512 nan 8.230 nan 0.000 0.444 47 I N 4.161 124.664 120.570 -0.111 0.000 2.291 47 I HA 0.230 4.400 4.170 -0.000 0.000 0.292 47 I C -0.282 175.697 176.117 -0.229 0.000 1.064 47 I CA 0.237 61.402 61.300 -0.225 0.000 1.269 47 I CB 0.232 37.962 38.000 -0.449 0.000 1.418 47 I HN 0.516 nan 8.210 nan 0.000 0.485 48 D N 2.495 122.831 120.400 -0.106 0.000 10.770 48 D HA -0.150 4.490 4.640 -0.000 0.000 0.340 48 D C -0.172 176.123 176.300 -0.009 0.000 3.132 48 D CA 0.946 54.922 54.000 -0.038 0.000 2.696 48 D CB 0.065 40.824 40.800 -0.068 0.000 1.209 48 D HN 0.653 nan 8.370 nan 0.000 0.941 49 T N -1.221 113.309 114.554 -0.039 0.000 2.876 49 T HA 0.758 5.108 4.350 -0.000 0.000 0.289 49 T C -2.895 171.738 174.700 -0.111 0.000 1.014 49 T CA -1.877 60.166 62.100 -0.095 0.000 0.986 49 T CB 2.395 71.234 68.868 -0.048 0.000 1.021 49 T HN 0.037 nan 8.240 nan 0.000 0.458 50 P HA 0.059 nan 4.420 nan 0.000 0.269 50 P C 0.428 177.700 177.300 -0.047 0.000 1.205 50 P CA -0.209 62.838 63.100 -0.088 0.000 0.780 50 P CB 0.116 31.822 31.700 0.011 0.000 0.858 51 F N -1.419 118.558 119.950 0.045 0.000 2.546 51 F HA 0.002 4.529 4.527 0.000 0.000 0.298 51 F C 1.178 176.993 175.800 0.025 0.000 1.120 51 F CA 0.576 58.599 58.000 0.037 0.000 1.456 51 F CB -1.503 37.526 39.000 0.048 0.000 1.088 51 F HN 0.085 nan 8.300 nan 0.000 0.572 52 T N -1.289 113.405 114.554 0.233 0.000 2.885 52 T HA 0.678 5.028 4.350 -0.000 0.000 0.285 52 T C 1.116 175.813 174.700 -0.005 0.000 1.019 52 T CA -0.341 61.824 62.100 0.109 0.000 1.010 52 T CB 2.138 71.064 68.868 0.096 0.000 1.022 52 T HN 0.004 nan 8.240 nan 0.000 0.466 53 A N 1.992 124.791 122.820 -0.036 0.000 1.877 53 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 53 A C 2.282 179.608 177.584 -0.429 0.000 1.186 53 A CA 1.403 53.330 52.037 -0.184 0.000 0.620 53 A CB -0.618 18.362 19.000 -0.033 0.000 0.822 53 A HN 0.804 nan 8.150 nan 0.000 0.443 54 K N 0.079 120.340 120.400 -0.232 0.000 2.015 54 K HA -0.277 4.043 4.320 -0.000 0.000 0.220 54 K C 1.438 177.902 176.600 -0.227 0.000 1.055 54 K CA 2.420 58.584 56.287 -0.204 0.000 0.951 54 K CB -0.712 31.748 32.500 -0.067 0.000 0.725 54 K HN 0.412 nan 8.250 nan 0.000 0.449 55 D N -0.055 120.275 120.400 -0.117 0.000 2.182 55 D HA -0.111 4.529 4.640 -0.000 0.000 0.201 55 D C 1.863 178.054 176.300 -0.182 0.000 0.986 55 D CA 1.520 55.475 54.000 -0.075 0.000 0.847 55 D CB -0.442 40.382 40.800 0.039 0.000 0.942 55 D HN 0.401 nan 8.370 nan 0.000 0.467 56 T N 0.725 115.104 114.554 -0.291 0.000 2.777 56 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 56 T C 1.815 176.163 174.700 -0.587 0.000 1.040 56 T CA 1.575 63.457 62.100 -0.363 0.000 1.141 56 T CB -0.122 68.560 68.868 -0.311 0.000 0.868 56 T HN 0.225 nan 8.240 nan 0.000 0.444 57 E N 2.101 121.703 120.200 -0.996 0.000 2.051 57 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 57 E C 1.951 178.362 176.600 -0.314 0.000 0.991 57 E CA 1.582 57.338 56.400 -1.072 0.000 0.799 57 E CB -0.293 28.834 29.700 -0.956 0.000 0.748 57 E HN 0.404 nan 8.360 nan 0.000 0.449 58 K N -0.042 120.244 120.400 -0.191 0.000 1.985 58 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 58 K C 2.264 178.924 176.600 0.101 0.000 1.047 58 K CA 1.418 57.704 56.287 -0.001 0.000 0.932 58 K CB -0.604 31.908 32.500 0.019 0.000 0.716 58 K HN 0.164 nan 8.250 nan 0.000 0.439 59 L N 1.677 122.921 121.223 0.035 0.000 1.997 59 L HA -0.221 4.119 4.340 -0.000 0.000 0.216 59 L C 2.143 179.174 176.870 0.267 0.000 1.074 59 L CA 1.586 56.491 54.840 0.107 0.000 0.763 59 L CB -0.557 41.436 42.059 -0.110 0.000 0.890 59 L HN -0.029 nan 8.230 nan 0.000 0.434 60 V N -0.114 119.868 119.914 0.113 0.000 2.214 60 V HA -0.386 3.734 4.120 -0.000 0.000 0.247 60 V C 2.752 179.024 176.094 0.296 0.000 1.051 60 V CA 2.704 65.123 62.300 0.198 0.000 1.003 60 V CB -1.306 30.654 31.823 0.229 0.000 0.635 60 V HN 0.811 nan 8.190 nan 0.000 0.447 61 T N -3.174 111.522 114.554 0.236 0.000 2.881 61 T HA -0.299 4.051 4.350 -0.000 0.000 0.270 61 T C 1.561 176.383 174.700 0.203 0.000 1.068 61 T CA 1.627 63.850 62.100 0.205 0.000 1.131 61 T CB -0.709 68.247 68.868 0.147 0.000 0.871 61 T HN 0.654 nan 8.240 nan 0.000 0.479 62 W N 0.909 122.241 121.300 0.053 0.000 2.335 62 W HA -0.070 4.590 4.660 -0.000 0.000 0.311 62 W C 1.529 177.980 176.519 -0.114 0.000 1.213 62 W CA 1.145 58.457 57.345 -0.055 0.000 1.274 62 W CB -0.374 29.029 29.460 -0.096 0.000 1.148 62 W HN 0.220 nan 8.180 nan 0.000 0.498 63 F N -0.739 119.536 119.950 0.542 0.000 2.234 63 F HA -0.136 4.391 4.527 -0.000 0.000 0.296 63 F C 2.275 178.257 175.800 0.302 0.000 1.089 63 F CA 1.366 59.651 58.000 0.474 0.000 1.343 63 F CB -1.207 37.945 39.000 0.253 0.000 1.040 63 F HN -0.316 nan 8.300 nan 0.000 0.498 64 V N 0.286 120.411 119.914 0.352 0.000 2.255 64 V HA -0.341 3.779 4.120 -0.000 0.000 0.247 64 V C 2.347 178.486 176.094 0.076 0.000 1.051 64 V CA 2.331 64.753 62.300 0.203 0.000 1.018 64 V CB -0.627 31.296 31.823 0.166 0.000 0.641 64 V HN 0.353 nan 8.190 nan 0.000 0.445 65 E N 0.298 120.504 120.200 0.009 0.000 2.333 65 E HA -0.234 4.116 4.350 -0.000 0.000 0.200 65 E C 1.762 178.248 176.600 -0.190 0.000 1.010 65 E CA 1.212 57.549 56.400 -0.104 0.000 0.841 65 E CB -0.013 29.589 29.700 -0.163 0.000 0.757 65 E HN 0.553 nan 8.360 nan 0.000 0.508 66 R N -0.640 119.739 120.500 -0.202 0.000 2.552 66 R HA 0.210 4.549 4.340 -0.000 0.000 0.314 66 R C 0.419 176.482 176.300 -0.395 0.000 1.041 66 R CA 0.393 56.316 56.100 -0.295 0.000 1.076 66 R CB 0.725 30.811 30.300 -0.357 0.000 1.290 66 R HN 0.195 nan 8.270 nan 0.000 0.563 67 G N 1.502 110.153 108.800 -0.250 0.000 2.289 67 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.280 67 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.280 67 G C -0.820 173.888 174.900 -0.319 0.000 1.089 67 G CA -0.186 44.752 45.100 -0.270 0.000 0.939 67 G HN 0.350 nan 8.290 nan 0.000 0.499 68 Y N 0.081 120.419 120.300 0.063 0.000 2.402 68 Y HA 0.385 4.935 4.550 -0.000 0.000 0.325 68 Y C 0.740 176.683 175.900 0.070 0.000 1.009 68 Y CA -1.420 56.741 58.100 0.101 0.000 1.278 68 Y CB 1.144 39.740 38.460 0.227 0.000 1.105 68 Y HN 0.375 nan 8.280 nan 0.000 0.476 69 K N 2.913 123.416 120.400 0.172 0.000 2.412 69 K HA 0.354 4.674 4.320 -0.000 0.000 0.281 69 K C -0.453 176.156 176.600 0.016 0.000 1.027 69 K CA -0.026 56.308 56.287 0.078 0.000 0.989 69 K CB 1.082 33.604 32.500 0.037 0.000 0.935 69 K HN 0.612 nan 8.250 nan 0.000 0.475 70 I N 4.632 125.194 120.570 -0.013 0.000 2.260 70 I HA -0.011 4.159 4.170 -0.000 0.000 0.297 70 I C 0.888 176.887 176.117 -0.197 0.000 1.143 70 I CA -0.477 60.753 61.300 -0.116 0.000 1.271 70 I CB 0.561 38.543 38.000 -0.030 0.000 1.461 70 I HN 0.548 nan 8.210 nan 0.000 0.530 71 K N 3.973 124.128 120.400 -0.408 0.000 2.280 71 K HA 0.101 4.421 4.320 -0.000 0.000 0.202 71 K C 0.859 177.290 176.600 -0.282 0.000 1.047 71 K CA 0.228 56.279 56.287 -0.393 0.000 0.942 71 K CB -0.079 32.064 32.500 -0.595 0.000 0.739 71 K HN 0.803 nan 8.250 nan 0.000 0.457 72 G N -0.382 108.202 108.800 -0.361 0.000 2.316 72 G HA2 0.236 4.196 3.960 -0.000 0.000 0.296 72 G HA3 0.236 4.196 3.960 -0.000 0.000 0.296 72 G C -1.496 173.420 174.900 0.027 0.000 1.399 72 G CA -0.290 44.800 45.100 -0.016 0.000 0.833 72 G HN 0.097 nan 8.290 nan 0.000 0.565 73 S N -1.436 114.366 115.700 0.169 0.000 2.600 73 S HA 0.850 5.320 4.470 -0.000 0.000 0.300 73 S C -1.120 173.610 174.600 0.218 0.000 1.087 73 S CA -0.707 57.571 58.200 0.131 0.000 0.965 73 S CB 2.063 65.320 63.200 0.096 0.000 1.089 73 S HN 1.938 nan 8.310 nan 0.000 0.496 74 I N 1.298 121.954 120.570 0.143 0.000 2.571 74 I HA 0.603 4.773 4.170 -0.000 0.000 0.289 74 I C -1.035 175.165 176.117 0.138 0.000 1.115 74 I CA -0.040 61.370 61.300 0.184 0.000 1.045 74 I CB 2.090 40.150 38.000 0.100 0.000 1.238 74 I HN 0.721 nan 8.210 nan 0.000 0.424 75 S N 4.163 119.975 115.700 0.187 0.000 2.489 75 S HA 0.320 4.789 4.470 -0.000 0.000 0.291 75 S C 1.082 175.815 174.600 0.221 0.000 1.151 75 S CA -0.010 58.281 58.200 0.151 0.000 1.082 75 S CB 1.547 64.810 63.200 0.106 0.000 1.019 75 S HN 0.804 nan 8.310 nan 0.000 0.492 76 S N 2.157 118.022 115.700 0.275 0.000 2.368 76 S HA -0.075 4.395 4.470 -0.000 0.000 0.224 76 S C 0.717 175.555 174.600 0.397 0.000 1.029 76 S CA 0.812 59.246 58.200 0.391 0.000 0.988 76 S CB -0.473 63.059 63.200 0.554 0.000 0.838 76 S HN 0.922 nan 8.310 nan 0.000 0.462 77 H N -1.077 118.079 119.070 0.144 0.000 2.947 77 H HA 0.375 4.931 4.556 -0.000 0.000 0.290 77 H C 0.427 175.806 175.328 0.084 0.000 1.430 77 H CA -0.529 55.577 56.048 0.096 0.000 1.189 77 H CB -0.048 29.737 29.762 0.039 0.000 1.875 77 H HN 0.216 nan 8.280 nan 0.000 0.568 78 F N 0.052 119.948 119.950 -0.091 0.000 2.661 78 F HA 0.254 4.781 4.527 -0.000 0.000 0.298 78 F C 0.466 176.232 175.800 -0.057 0.000 1.137 78 F CA -0.263 57.682 58.000 -0.091 0.000 1.454 78 F CB -1.156 37.812 39.000 -0.052 0.000 1.103 78 F HN 0.422 nan 8.300 nan 0.000 0.577 79 H N 0.285 118.847 119.070 -0.847 0.000 2.895 79 H HA 0.067 4.623 4.556 -0.000 0.000 0.371 79 H C 1.387 176.505 175.328 -0.351 0.000 1.219 79 H CA 0.070 55.716 56.048 -0.670 0.000 1.431 79 H CB 0.788 30.302 29.762 -0.413 0.000 1.414 79 H HN 0.108 nan 8.280 nan 0.000 0.617 80 S N 1.120 116.811 115.700 -0.015 0.000 2.399 80 S HA -0.170 4.300 4.470 -0.000 0.000 0.231 80 S C 1.626 176.212 174.600 -0.023 0.000 1.022 80 S CA 1.203 59.433 58.200 0.050 0.000 0.983 80 S CB -0.134 63.167 63.200 0.168 0.000 0.803 80 S HN 0.629 nan 8.310 nan 0.000 0.480 81 E N 1.336 121.503 120.200 -0.055 0.000 2.147 81 E HA -0.135 4.215 4.350 -0.000 0.000 0.199 81 E C 1.431 177.792 176.600 -0.398 0.000 1.005 81 E CA 1.542 57.672 56.400 -0.450 0.000 0.810 81 E CB -0.170 29.485 29.700 -0.075 0.000 0.736 81 E HN 0.385 nan 8.360 nan 0.000 0.460 82 S N -0.844 114.702 115.700 -0.257 0.000 2.559 82 S HA 0.023 4.493 4.470 -0.000 0.000 0.226 82 S C 1.368 175.912 174.600 -0.092 0.000 1.000 82 S CA 0.572 58.674 58.200 -0.163 0.000 0.948 82 S CB 0.933 64.030 63.200 -0.172 0.000 0.870 82 S HN 0.410 nan 8.310 nan 0.000 0.497 83 T N -2.381 112.125 114.554 -0.080 0.000 3.087 83 T HA 0.230 4.580 4.350 -0.000 0.000 0.283 83 T C 1.847 176.563 174.700 0.027 0.000 0.956 83 T CA 0.575 62.670 62.100 -0.007 0.000 0.894 83 T CB -0.041 68.835 68.868 0.012 0.000 1.160 83 T HN 0.172 nan 8.240 nan 0.000 0.532 84 G N 1.523 110.338 108.800 0.025 0.000 2.532 84 G HA2 0.019 3.979 3.960 -0.000 0.000 0.222 84 G HA3 0.019 3.979 3.960 -0.000 0.000 0.222 84 G C 1.336 176.285 174.900 0.081 0.000 1.102 84 G CA 0.778 45.925 45.100 0.078 0.000 0.742 84 G HN 0.718 nan 8.290 nan 0.000 0.577 85 G N -0.131 108.707 108.800 0.063 0.000 3.020 85 G HA2 0.214 4.174 3.960 -0.000 0.000 0.217 85 G HA3 0.214 4.174 3.960 -0.000 0.000 0.217 85 G C 1.528 176.526 174.900 0.163 0.000 1.144 85 G CA 0.027 45.191 45.100 0.106 0.000 0.760 85 G HN 0.407 nan 8.290 nan 0.000 0.548 86 I N 0.633 121.271 120.570 0.114 0.000 2.248 86 I HA -0.223 3.947 4.170 -0.000 0.000 0.248 86 I C 2.498 178.685 176.117 0.117 0.000 1.107 86 I CA 1.490 62.855 61.300 0.107 0.000 1.373 86 I CB -0.087 37.959 38.000 0.077 0.000 1.055 86 I HN 0.296 nan 8.210 nan 0.000 0.418 87 E N 0.640 120.916 120.200 0.127 0.000 2.013 87 E HA -0.311 4.039 4.350 -0.000 0.000 0.202 87 E C 2.055 178.750 176.600 0.158 0.000 1.018 87 E CA 2.189 58.662 56.400 0.121 0.000 0.834 87 E CB -0.353 29.423 29.700 0.127 0.000 0.770 87 E HN 0.423 nan 8.360 nan 0.000 0.459 88 W N 1.197 122.510 121.300 0.021 0.000 2.301 88 W HA -0.272 4.388 4.660 -0.000 0.000 0.325 88 W C 2.118 178.645 176.519 0.014 0.000 1.250 88 W CA 2.209 59.566 57.345 0.019 0.000 1.261 88 W CB -0.665 28.809 29.460 0.023 0.000 1.157 88 W HN 0.167 nan 8.180 nan 0.000 0.473 89 L N 0.453 121.906 121.223 0.384 0.000 2.151 89 L HA -0.357 3.983 4.340 -0.000 0.000 0.215 89 L C 2.125 178.976 176.870 -0.032 0.000 1.084 89 L CA 2.033 56.983 54.840 0.184 0.000 0.764 89 L CB -1.010 41.172 42.059 0.204 0.000 0.891 89 L HN 0.250 nan 8.230 nan 0.000 0.435 90 N N -1.048 117.642 118.700 -0.016 0.000 2.270 90 N HA -0.140 4.600 4.740 -0.000 0.000 0.181 90 N C 2.022 177.457 175.510 -0.124 0.000 1.016 90 N CA 1.162 54.180 53.050 -0.054 0.000 0.870 90 N CB 0.062 38.538 38.487 -0.019 0.000 0.979 90 N HN 0.375 nan 8.380 nan 0.000 0.431 91 S N 0.831 116.416 115.700 -0.192 0.000 2.406 91 S HA 0.034 4.503 4.470 -0.000 0.000 0.228 91 S C 1.691 176.090 174.600 -0.335 0.000 1.020 91 S CA 0.510 58.565 58.200 -0.242 0.000 0.965 91 S CB 0.049 63.083 63.200 -0.278 0.000 0.798 91 S HN 0.150 nan 8.310 nan 0.000 0.488 92 R N 1.254 121.458 120.500 -0.493 0.000 2.313 92 R HA 0.274 4.613 4.340 -0.000 0.000 0.199 92 R C 0.311 176.466 176.300 -0.241 0.000 0.958 92 R CA 0.490 56.301 56.100 -0.482 0.000 1.047 92 R CB -0.966 28.861 30.300 -0.788 0.000 0.955 92 R HN 0.513 nan 8.270 nan 0.000 0.481 93 S N 0.735 116.331 115.700 -0.173 0.000 3.783 93 S HA -0.121 4.349 4.470 -0.000 0.000 0.360 93 S C 0.086 174.649 174.600 -0.062 0.000 1.006 93 S CA 0.372 58.515 58.200 -0.095 0.000 1.115 93 S CB -1.059 62.093 63.200 -0.080 0.000 0.893 93 S HN 0.221 nan 8.310 nan 0.000 0.475 94 I N 1.564 122.105 120.570 -0.049 0.000 2.304 94 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 94 I C -2.197 173.946 176.117 0.043 0.000 1.018 94 I CA -2.458 58.844 61.300 0.004 0.000 1.260 94 I CB 0.713 38.735 38.000 0.037 0.000 1.390 94 I HN -0.110 nan 8.210 nan 0.000 0.475 95 P HA -0.011 nan 4.420 nan 0.000 0.254 95 P C -0.084 177.347 177.300 0.219 0.000 1.186 95 P CA 0.302 63.480 63.100 0.131 0.000 0.868 95 P CB -0.124 31.744 31.700 0.279 0.000 0.856 96 T N 1.509 116.102 114.554 0.066 0.000 2.771 96 T HA 0.402 4.752 4.350 -0.000 0.000 0.291 96 T C -0.547 174.175 174.700 0.036 0.000 0.954 96 T CA -0.513 61.665 62.100 0.130 0.000 1.045 96 T CB 0.219 69.128 68.868 0.068 0.000 0.917 96 T HN 0.083 nan 8.240 nan 0.000 0.484 97 Y N 1.508 121.885 120.300 0.129 0.000 2.335 97 Y HA 0.678 5.228 4.550 -0.000 0.000 0.338 97 Y C 0.328 176.389 175.900 0.268 0.000 0.977 97 Y CA -0.979 57.242 58.100 0.201 0.000 1.114 97 Y CB 1.810 40.394 38.460 0.207 0.000 1.182 97 Y HN 1.137 nan 8.280 nan 0.000 0.463 98 A N 1.344 124.380 122.820 0.360 0.000 2.556 98 A HA 0.713 5.033 4.320 -0.000 0.000 0.294 98 A C -0.362 177.002 177.584 -0.367 0.000 1.091 98 A CA -0.697 51.439 52.037 0.165 0.000 0.704 98 A CB 0.910 19.933 19.000 0.039 0.000 1.300 98 A HN 0.751 nan 8.150 nan 0.000 0.406 99 S N -0.079 115.219 115.700 -0.671 0.000 2.587 99 S HA 0.118 4.588 4.470 -0.000 0.000 0.260 99 S C 0.880 175.042 174.600 -0.729 0.000 1.353 99 S CA 0.794 58.233 58.200 -1.269 0.000 0.995 99 S CB 0.661 63.417 63.200 -0.740 0.000 0.912 99 S HN 0.854 nan 8.310 nan 0.000 0.568 100 E N 0.241 120.047 120.200 -0.657 0.000 2.077 100 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 100 E C 1.833 178.244 176.600 -0.316 0.000 0.989 100 E CA 1.110 57.275 56.400 -0.391 0.000 0.800 100 E CB -0.291 29.221 29.700 -0.313 0.000 0.746 100 E HN 0.744 nan 8.360 nan 0.000 0.452 101 L N 0.556 121.565 121.223 -0.357 0.000 2.131 101 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 101 L C 2.811 179.526 176.870 -0.259 0.000 1.092 101 L CA 1.660 56.318 54.840 -0.303 0.000 0.759 101 L CB -0.640 41.199 42.059 -0.366 0.000 0.903 101 L HN 0.356 nan 8.230 nan 0.000 0.435 102 T N -3.753 110.661 114.554 -0.232 0.000 2.777 102 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 102 T C 1.784 176.419 174.700 -0.107 0.000 1.040 102 T CA 1.116 63.148 62.100 -0.114 0.000 1.141 102 T CB -0.367 68.486 68.868 -0.025 0.000 0.868 102 T HN 0.200 nan 8.240 nan 0.000 0.444 103 N N 1.367 119.985 118.700 -0.137 0.000 2.166 103 N HA -0.106 4.634 4.740 -0.000 0.000 0.186 103 N C 1.963 177.404 175.510 -0.115 0.000 1.019 103 N CA 1.302 54.288 53.050 -0.106 0.000 0.856 103 N CB -0.394 38.016 38.487 -0.127 0.000 0.993 103 N HN 0.618 nan 8.380 nan 0.000 0.426 104 E N 1.224 121.331 120.200 -0.155 0.000 2.204 104 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 104 E C 1.918 178.410 176.600 -0.179 0.000 0.989 104 E CA 0.539 56.849 56.400 -0.150 0.000 0.824 104 E CB -0.026 29.578 29.700 -0.161 0.000 0.756 104 E HN 0.364 nan 8.360 nan 0.000 0.477 105 L N 0.115 121.188 121.223 -0.250 0.000 2.127 105 L HA -0.056 4.284 4.340 -0.000 0.000 0.203 105 L C 2.744 179.482 176.870 -0.220 0.000 1.080 105 L CA 0.396 54.980 54.840 -0.426 0.000 0.768 105 L CB -0.296 41.247 42.059 -0.861 0.000 0.924 105 L HN 0.122 nan 8.230 nan 0.000 0.444 106 L N 0.162 121.360 121.223 -0.041 0.000 1.994 106 L HA -0.259 4.080 4.340 -0.000 0.000 0.208 106 L C 2.704 179.593 176.870 0.033 0.000 1.071 106 L CA 1.553 56.449 54.840 0.094 0.000 0.745 106 L CB -0.501 41.610 42.059 0.086 0.000 0.892 106 L HN 0.265 nan 8.230 nan 0.000 0.431 107 K N 0.455 120.845 120.400 -0.018 0.000 2.103 107 K HA -0.258 4.062 4.320 -0.000 0.000 0.207 107 K C 2.140 178.725 176.600 -0.025 0.000 1.048 107 K CA 1.546 57.819 56.287 -0.023 0.000 0.930 107 K CB 0.062 32.535 32.500 -0.044 0.000 0.716 107 K HN -0.078 nan 8.250 nan 0.000 0.444 108 K N 0.994 121.361 120.400 -0.055 0.000 2.283 108 K HA -0.084 4.235 4.320 -0.000 0.000 0.202 108 K C 0.417 177.010 176.600 -0.011 0.000 1.048 108 K CA 1.567 57.820 56.287 -0.056 0.000 0.948 108 K CB 0.132 32.563 32.500 -0.116 0.000 0.742 108 K HN 0.239 nan 8.250 nan 0.000 0.458 109 D N -1.480 118.938 120.400 0.029 0.000 2.363 109 D HA 0.187 4.827 4.640 -0.000 0.000 0.214 109 D C 0.293 176.638 176.300 0.076 0.000 1.093 109 D CA 0.611 54.665 54.000 0.090 0.000 0.837 109 D CB 0.696 41.621 40.800 0.207 0.000 0.948 109 D HN 0.258 nan 8.370 nan 0.000 0.507 110 G N 1.202 110.031 108.800 0.047 0.000 2.225 110 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.267 110 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.267 110 G C 0.223 175.154 174.900 0.052 0.000 1.024 110 G CA 0.201 45.325 45.100 0.040 0.000 0.784 110 G HN 0.117 nan 8.290 nan 0.000 0.507 111 K N -0.269 120.171 120.400 0.067 0.000 2.095 111 K HA 0.580 4.900 4.320 -0.000 0.000 0.252 111 K C 0.712 177.345 176.600 0.055 0.000 0.977 111 K CA -0.918 55.413 56.287 0.074 0.000 0.900 111 K CB 1.862 34.426 32.500 0.108 0.000 1.060 111 K HN 0.045 nan 8.250 nan 0.000 0.449 112 V N 3.068 123.013 119.914 0.052 0.000 2.599 112 V HA -0.069 4.051 4.120 -0.000 0.000 0.300 112 V C 0.582 176.697 176.094 0.035 0.000 1.034 112 V CA 0.152 62.474 62.300 0.037 0.000 1.115 112 V CB 0.153 32.001 31.823 0.041 0.000 0.934 112 V HN 0.587 nan 8.190 nan 0.000 0.485 113 Q N 2.986 122.795 119.800 0.014 0.000 2.260 113 Q HA 0.660 5.000 4.340 -0.000 0.000 0.242 113 Q C 0.156 176.152 176.000 -0.006 0.000 0.932 113 Q CA -0.556 55.248 55.803 0.002 0.000 0.891 113 Q CB 1.087 29.811 28.738 -0.023 0.000 1.222 113 Q HN 0.886 nan 8.270 nan 0.000 0.453 114 A N 0.906 123.721 122.820 -0.008 0.000 2.477 114 A HA 0.098 4.418 4.320 -0.000 0.000 0.246 114 A C 1.144 178.687 177.584 -0.067 0.000 1.078 114 A CA 0.077 52.105 52.037 -0.016 0.000 0.770 114 A CB 0.027 19.034 19.000 0.012 0.000 1.011 114 A HN 0.904 nan 8.150 nan 0.000 0.494 115 T N 0.217 114.717 114.554 -0.090 0.000 2.962 115 T HA -0.038 4.312 4.350 -0.000 0.000 0.270 115 T C 0.547 175.137 174.700 -0.184 0.000 1.088 115 T CA 1.115 63.145 62.100 -0.117 0.000 1.127 115 T CB -0.348 68.459 68.868 -0.101 0.000 0.883 115 T HN 0.565 nan 8.240 nan 0.000 0.493 116 N N 1.563 120.084 118.700 -0.299 0.000 2.443 116 N HA 0.440 5.180 4.740 -0.000 0.000 0.269 116 N C -1.077 174.306 175.510 -0.212 0.000 0.985 116 N CA -0.228 52.577 53.050 -0.408 0.000 0.921 116 N CB 2.195 40.007 38.487 -1.125 0.000 1.195 116 N HN 0.176 nan 8.380 nan 0.000 0.492 117 S N 1.253 116.873 115.700 -0.135 0.000 2.758 117 S HA 0.825 5.295 4.470 -0.000 0.000 0.292 117 S C -0.665 173.891 174.600 -0.073 0.000 1.131 117 S CA -0.502 57.603 58.200 -0.158 0.000 0.997 117 S CB 0.886 63.965 63.200 -0.202 0.000 1.111 117 S HN 0.545 nan 8.310 nan 0.000 0.552 118 F N -1.412 118.363 119.950 -0.291 0.000 2.765 118 F HA 0.642 5.169 4.527 -0.000 0.000 0.313 118 F C -0.716 174.950 175.800 -0.224 0.000 1.136 118 F CA -1.003 56.767 58.000 -0.382 0.000 0.952 118 F CB 0.308 38.696 39.000 -1.020 0.000 1.268 118 F HN 0.621 nan 8.300 nan 0.000 0.441 119 S N 0.536 116.213 115.700 -0.039 0.000 2.794 119 S HA 1.022 5.492 4.470 -0.000 0.000 0.299 119 S C -0.227 174.418 174.600 0.076 0.000 1.179 119 S CA -0.620 57.523 58.200 -0.095 0.000 0.838 119 S CB 1.080 64.202 63.200 -0.130 0.000 1.206 119 S HN 2.833 nan 8.310 nan 0.000 0.523 120 G N -0.687 108.121 108.800 0.013 0.000 2.661 120 G HA2 0.011 3.970 3.960 -0.000 0.000 0.685 120 G HA3 0.011 3.970 3.960 -0.000 0.000 0.685 120 G C 0.362 175.317 174.900 0.091 0.000 1.298 120 G CA -0.152 44.992 45.100 0.074 0.000 0.855 120 G HN 1.678 nan 8.290 nan 0.000 0.560 121 V N 0.584 120.549 119.914 0.086 0.000 2.407 121 V HA 0.070 4.190 4.120 -0.000 0.000 0.248 121 V C 1.177 177.292 176.094 0.036 0.000 1.055 121 V CA 2.954 65.269 62.300 0.024 0.000 1.049 121 V CB -0.812 31.008 31.823 -0.006 0.000 0.662 121 V HN 1.486 nan 8.190 nan 0.000 0.455 122 N N -1.332 117.456 118.700 0.147 0.000 2.242 122 N HA 0.385 5.125 4.740 -0.000 0.000 0.292 122 N C -1.331 174.292 175.510 0.189 0.000 1.125 122 N CA -0.729 52.423 53.050 0.171 0.000 0.783 122 N CB 1.436 40.018 38.487 0.157 0.000 1.558 122 N HN 0.225 nan 8.380 nan 0.000 0.472 123 Y N 0.009 120.262 120.300 -0.078 0.000 2.361 123 Y HA 0.493 5.043 4.550 -0.000 0.000 0.328 123 Y C -1.761 173.937 175.900 -0.335 0.000 1.044 123 Y CA -1.080 56.942 58.100 -0.130 0.000 1.085 123 Y CB 1.199 39.533 38.460 -0.210 0.000 1.194 123 Y HN 0.666 nan 8.280 nan 0.000 0.438 124 W N 8.089 128.906 121.300 -0.805 0.000 2.358 124 W HA 0.276 4.936 4.660 -0.000 0.000 0.307 124 W C 0.568 176.471 176.519 -1.026 0.000 1.203 124 W CA -0.570 56.378 57.345 -0.663 0.000 1.279 124 W CB 1.267 30.489 29.460 -0.397 0.000 1.264 124 W HN 0.602 nan 8.180 nan 0.000 0.474 125 L N 4.759 125.680 121.223 -0.502 0.000 2.341 125 L HA 0.222 4.562 4.340 -0.000 0.000 0.214 125 L C 0.145 176.809 176.870 -0.344 0.000 1.115 125 L CA 1.097 55.682 54.840 -0.425 0.000 0.820 125 L CB -0.036 41.787 42.059 -0.393 0.000 0.944 125 L HN 0.097 nan 8.230 nan 0.000 0.452 126 V N -0.321 119.462 119.914 -0.217 0.000 2.697 126 V HA 0.249 4.369 4.120 -0.000 0.000 0.300 126 V C 0.952 177.030 176.094 -0.027 0.000 1.115 126 V CA -1.126 61.070 62.300 -0.172 0.000 0.912 126 V CB 1.522 33.162 31.823 -0.306 0.000 1.024 126 V HN -0.057 nan 8.190 nan 0.000 0.431 127 K N 2.848 123.177 120.400 -0.117 0.000 2.017 127 K HA -0.244 4.076 4.320 -0.000 0.000 0.229 127 K C 0.843 177.098 176.600 -0.574 0.000 1.004 127 K CA 2.557 58.670 56.287 -0.289 0.000 0.991 127 K CB -0.145 32.205 32.500 -0.250 0.000 0.773 127 K HN 0.788 nan 8.250 nan 0.000 0.453 128 N N -0.217 118.267 118.700 -0.361 0.000 2.497 128 N HA 0.105 4.845 4.740 -0.000 0.000 0.284 128 N C 0.298 175.788 175.510 -0.033 0.000 1.459 128 N CA -0.005 52.816 53.050 -0.382 0.000 0.899 128 N CB 1.092 39.385 38.487 -0.323 0.000 1.316 128 N HN 0.247 nan 8.380 nan 0.000 0.500 129 K N -0.218 120.238 120.400 0.093 0.000 2.665 129 K HA 0.277 4.597 4.320 -0.000 0.000 0.197 129 K C -0.267 176.311 176.600 -0.037 0.000 1.463 129 K CA 0.193 56.479 56.287 -0.002 0.000 1.107 129 K CB 1.231 33.672 32.500 -0.098 0.000 1.584 129 K HN -0.095 nan 8.250 nan 0.000 0.558 130 I N 2.914 123.455 120.570 -0.049 0.000 2.479 130 I HA 0.148 4.317 4.170 -0.000 0.000 0.279 130 I C -0.593 175.402 176.117 -0.204 0.000 1.102 130 I CA -0.325 60.863 61.300 -0.187 0.000 1.196 130 I CB 1.061 38.837 38.000 -0.375 0.000 1.427 130 I HN 0.073 nan 8.210 nan 0.000 0.503 131 E N 4.651 124.657 120.200 -0.322 0.000 2.194 131 E HA 0.434 4.784 4.350 -0.000 0.000 0.284 131 E C -0.829 175.563 176.600 -0.348 0.000 1.035 131 E CA -0.418 55.523 56.400 -0.765 0.000 0.836 131 E CB 1.099 30.064 29.700 -1.224 0.000 1.070 131 E HN 0.242 nan 8.360 nan 0.000 0.401 132 V N 4.914 124.656 119.914 -0.288 0.000 2.743 132 V HA 0.441 4.561 4.120 -0.000 0.000 0.301 132 V C -0.433 175.768 176.094 0.178 0.000 1.057 132 V CA -0.425 61.873 62.300 -0.003 0.000 1.006 132 V CB 1.072 32.900 31.823 0.010 0.000 1.024 132 V HN 0.610 nan 8.190 nan 0.000 0.473 133 F N 3.023 123.030 119.950 0.095 0.000 2.588 133 F HA 0.470 4.997 4.527 -0.000 0.000 0.314 133 F C -1.450 174.454 175.800 0.173 0.000 1.134 133 F CA -0.937 57.136 58.000 0.121 0.000 0.961 133 F CB 1.454 40.555 39.000 0.168 0.000 1.239 133 F HN 0.468 nan 8.300 nan 0.000 0.448 134 Y N 9.186 129.044 120.300 -0.736 0.000 2.504 134 Y HA 0.462 5.012 4.550 -0.000 0.000 0.339 134 Y C -2.059 173.211 175.900 -1.050 0.000 0.974 134 Y CA -3.193 54.533 58.100 -0.623 0.000 1.232 134 Y CB 0.936 39.186 38.460 -0.349 0.000 1.108 134 Y HN 0.391 nan 8.280 nan 0.000 0.509 135 P HA 0.182 nan 4.420 nan 0.000 0.233 135 P C 0.196 177.068 177.300 -0.713 0.000 1.167 135 P CA 1.409 64.070 63.100 -0.733 0.000 0.770 135 P CB 0.433 31.796 31.700 -0.562 0.000 0.837 136 G N -1.146 106.909 108.800 -1.242 0.000 2.408 136 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.682 136 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.682 136 G C -3.291 171.143 174.900 -0.778 0.000 1.303 136 G CA -1.058 43.246 45.100 -1.326 0.000 0.966 136 G HN -0.191 nan 8.290 nan 0.000 0.560 137 P HA 0.420 nan 4.420 nan 0.000 0.269 137 P C 0.929 178.125 177.300 -0.173 0.000 1.211 137 P CA 1.476 64.505 63.100 -0.117 0.000 0.781 137 P CB 1.014 32.682 31.700 -0.053 0.000 0.877 138 G N 0.210 108.788 108.800 -0.370 0.000 3.353 138 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.127 138 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.127 138 G C 0.791 174.785 174.900 -1.510 0.000 1.167 138 G CA 0.242 44.649 45.100 -1.155 0.000 1.459 138 G HN 0.527 nan 8.290 nan 0.000 0.702 139 H N 0.856 118.895 119.070 -1.720 0.000 2.428 139 H HA 0.383 4.939 4.556 -0.000 0.000 0.296 139 H C 0.366 175.460 175.328 -0.391 0.000 1.062 139 H CA 2.189 57.606 56.048 -1.053 0.000 1.350 139 H CB 0.235 29.611 29.762 -0.643 0.000 1.403 139 H HN 0.372 nan 8.280 nan 0.000 0.533 140 T N -0.725 113.588 114.554 -0.402 0.000 2.853 140 T HA 0.203 4.553 4.350 -0.000 0.000 0.311 140 T C -2.182 172.464 174.700 -0.090 0.000 1.307 140 T CA -1.118 60.853 62.100 -0.216 0.000 1.019 140 T CB 2.098 70.861 68.868 -0.175 0.000 1.264 140 T HN -0.143 nan 8.240 nan 0.000 0.497 141 P HA -0.054 nan 4.420 nan 0.000 0.218 141 P C 0.865 178.224 177.300 0.098 0.000 1.149 141 P CA 0.957 64.061 63.100 0.008 0.000 0.817 141 P CB 0.152 31.824 31.700 -0.047 0.000 0.785 142 D N -1.504 118.914 120.400 0.030 0.000 2.360 142 D HA -0.060 4.580 4.640 -0.000 0.000 0.210 142 D C 0.177 176.530 176.300 0.088 0.000 1.047 142 D CA -0.276 53.699 54.000 -0.042 0.000 0.854 142 D CB -1.752 38.990 40.800 -0.097 0.000 0.936 142 D HN 0.287 nan 8.370 nan 0.000 0.514 143 N N 0.679 119.478 118.700 0.165 0.000 2.292 143 N HA 0.091 4.831 4.740 -0.000 0.000 0.258 143 N C 0.187 175.832 175.510 0.226 0.000 1.261 143 N CA -0.199 52.961 53.050 0.183 0.000 0.845 143 N CB 0.872 39.409 38.487 0.084 0.000 1.064 143 N HN 0.050 nan 8.380 nan 0.000 0.471 144 V N -0.565 119.480 119.914 0.218 0.000 3.156 144 V HA 0.791 4.911 4.120 -0.000 0.000 0.311 144 V C -0.337 175.877 176.094 0.201 0.000 1.208 144 V CA -1.091 61.332 62.300 0.205 0.000 1.063 144 V CB 1.522 33.499 31.823 0.256 0.000 1.098 144 V HN 0.561 nan 8.190 nan 0.000 0.452 145 V N 0.346 120.394 119.914 0.223 0.000 2.760 145 V HA 0.732 4.852 4.120 -0.000 0.000 0.309 145 V C -0.993 175.244 176.094 0.238 0.000 1.077 145 V CA -0.389 62.041 62.300 0.216 0.000 0.910 145 V CB 2.222 34.125 31.823 0.133 0.000 1.008 145 V HN 0.862 nan 8.190 nan 0.000 0.424 146 V N 6.631 126.692 119.914 0.246 0.000 2.398 146 V HA 0.418 4.538 4.120 -0.000 0.000 0.286 146 V C -0.338 175.800 176.094 0.074 0.000 1.026 146 V CA -0.477 61.902 62.300 0.131 0.000 0.868 146 V CB 1.612 33.490 31.823 0.091 0.000 0.982 146 V HN 0.910 nan 8.190 nan 0.000 0.443 147 W N 6.577 127.680 121.300 -0.328 0.000 2.469 147 W HA 0.564 5.223 4.660 -0.000 0.000 0.320 147 W C -1.329 175.024 176.519 -0.276 0.000 1.086 147 W CA -0.995 56.062 57.345 -0.481 0.000 1.211 147 W CB 1.461 30.372 29.460 -0.914 0.000 1.298 147 W HN 0.423 nan 8.180 nan 0.000 0.525 148 L N 9.037 129.786 121.223 -0.790 0.000 2.371 148 L HA 0.198 4.538 4.340 -0.000 0.000 0.262 148 L C -1.597 174.607 176.870 -1.110 0.000 1.054 148 L CA -1.807 52.615 54.840 -0.695 0.000 0.924 148 L CB 0.757 42.545 42.059 -0.452 0.000 1.295 148 L HN 0.214 nan 8.230 nan 0.000 0.441 149 P HA -0.256 nan 4.420 nan 0.000 0.214 149 P C 1.276 178.347 177.300 -0.380 0.000 1.172 149 P CA 1.563 64.304 63.100 -0.598 0.000 0.925 149 P CB 0.337 32.034 31.700 -0.004 0.000 0.793 150 E N -0.934 119.117 120.200 -0.248 0.000 2.086 150 E HA -0.243 4.107 4.350 -0.000 0.000 0.205 150 E C 1.805 178.292 176.600 -0.189 0.000 1.027 150 E CA 1.180 57.480 56.400 -0.165 0.000 0.830 150 E CB -0.351 29.273 29.700 -0.126 0.000 0.751 150 E HN 0.178 nan 8.360 nan 0.000 0.456 151 R N 0.400 120.738 120.500 -0.270 0.000 2.317 151 R HA 0.098 4.438 4.340 -0.000 0.000 0.208 151 R C 0.220 176.346 176.300 -0.290 0.000 0.914 151 R CA 0.038 56.001 56.100 -0.229 0.000 1.060 151 R CB 0.052 30.233 30.300 -0.199 0.000 1.015 151 R HN 0.115 nan 8.270 nan 0.000 0.498 152 K N 0.655 120.756 120.400 -0.498 0.000 3.077 152 K HA -0.156 4.164 4.320 -0.000 0.000 0.264 152 K C -0.596 175.698 176.600 -0.510 0.000 1.008 152 K CA 0.566 56.527 56.287 -0.544 0.000 0.740 152 K CB -1.300 31.203 32.500 0.005 0.000 1.273 152 K HN 0.216 nan 8.250 nan 0.000 0.477 153 I N 0.980 121.082 120.570 -0.780 0.000 2.433 153 I HA 0.352 4.521 4.170 -0.000 0.000 0.292 153 I C -0.406 175.568 176.117 -0.238 0.000 1.001 153 I CA -1.256 59.855 61.300 -0.315 0.000 1.119 153 I CB 1.441 39.310 38.000 -0.218 0.000 1.289 153 I HN 0.013 nan 8.210 nan 0.000 0.438 154 L N 6.595 127.926 121.223 0.181 0.000 2.334 154 L HA 0.506 4.846 4.340 -0.000 0.000 0.276 154 L C -1.240 175.718 176.870 0.148 0.000 1.014 154 L CA -0.274 54.723 54.840 0.263 0.000 0.815 154 L CB 1.690 43.895 42.059 0.244 0.000 1.268 154 L HN 0.449 nan 8.230 nan 0.000 0.428 155 F N 4.394 124.347 119.950 0.006 0.000 2.300 155 F HA 0.483 5.010 4.527 -0.000 0.000 0.364 155 F C 1.064 176.889 175.800 0.041 0.000 1.090 155 F CA -0.485 57.515 58.000 0.000 0.000 1.200 155 F CB 0.905 39.891 39.000 -0.022 0.000 1.493 155 F HN 0.587 nan 8.300 nan 0.000 0.518 156 G N 2.980 111.579 108.800 -0.335 0.000 2.471 156 G HA2 0.211 4.171 3.960 -0.000 0.000 0.219 156 G HA3 0.211 4.171 3.960 -0.000 0.000 0.219 156 G C 1.194 175.851 174.900 -0.404 0.000 1.125 156 G CA 0.599 45.577 45.100 -0.203 0.000 0.775 156 G HN 1.225 nan 8.290 nan 0.000 0.548 157 G N -0.653 107.449 108.800 -1.164 0.000 2.583 157 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.292 157 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.292 157 G C 1.165 175.840 174.900 -0.374 0.000 1.203 157 G CA 0.566 45.035 45.100 -1.052 0.000 0.987 157 G HN 0.635 nan 8.290 nan 0.000 0.554 158 C N 0.322 119.528 119.300 -0.156 0.000 2.576 158 C HA 0.336 4.796 4.460 -0.000 0.000 0.267 158 C C 2.297 177.143 174.990 -0.240 0.000 1.364 158 C CA 1.080 59.942 59.018 -0.260 0.000 1.723 158 C CB -1.818 25.658 27.740 -0.440 0.000 1.778 158 C HN 0.475 nan 8.230 nan 0.000 0.572 159 F N 1.321 121.176 119.950 -0.157 0.000 2.149 159 F HA 0.228 4.755 4.527 -0.000 0.000 0.294 159 F C 1.150 177.103 175.800 0.255 0.000 1.095 159 F CA 1.088 59.126 58.000 0.064 0.000 1.276 159 F CB -0.017 38.996 39.000 0.021 0.000 1.023 159 F HN -0.072 nan 8.300 nan 0.000 0.480 160 I N 3.869 124.604 120.570 0.275 0.000 2.460 160 I HA 0.007 4.177 4.170 -0.000 0.000 0.297 160 I C -0.395 175.668 176.117 -0.089 0.000 1.139 160 I CA 0.466 61.830 61.300 0.107 0.000 1.340 160 I CB -0.543 37.475 38.000 0.030 0.000 1.444 160 I HN 0.129 nan 8.210 nan 0.000 0.557 161 K N 8.107 128.406 120.400 -0.169 0.000 2.606 161 K HA 0.295 4.615 4.320 -0.000 0.000 0.196 161 K C -1.919 174.457 176.600 -0.373 0.000 1.048 161 K CA -1.410 54.709 56.287 -0.279 0.000 1.017 161 K CB 1.445 33.787 32.500 -0.264 0.000 1.413 161 K HN 0.182 nan 8.250 nan 0.000 0.568 162 P HA -0.113 nan 4.420 nan 0.000 0.221 162 P C 0.259 177.410 177.300 -0.250 0.000 1.145 162 P CA 1.240 64.058 63.100 -0.471 0.000 0.795 162 P CB 0.081 31.342 31.700 -0.733 0.000 0.775 163 Y N -2.706 117.512 120.300 -0.136 0.000 2.500 163 Y HA 0.540 5.090 4.550 -0.000 0.000 0.246 163 Y C 1.160 176.976 175.900 -0.140 0.000 1.146 163 Y CA -0.734 57.289 58.100 -0.129 0.000 1.230 163 Y CB 1.042 39.427 38.460 -0.125 0.000 1.214 163 Y HN -0.145 nan 8.280 nan 0.000 0.526 164 G N -0.257 108.492 108.800 -0.086 0.000 2.368 164 G HA2 0.261 4.221 3.960 -0.000 0.000 0.293 164 G HA3 0.261 4.221 3.960 -0.000 0.000 0.293 164 G C -0.607 174.165 174.900 -0.214 0.000 1.467 164 G CA -0.826 44.203 45.100 -0.118 0.000 0.804 164 G HN 0.029 nan 8.290 nan 0.000 0.535 165 L N 1.041 122.131 121.223 -0.222 0.000 2.567 165 L HA 0.345 4.685 4.340 -0.000 0.000 0.225 165 L C 2.000 178.852 176.870 -0.031 0.000 1.119 165 L CA 0.939 55.594 54.840 -0.308 0.000 0.871 165 L CB -0.631 41.202 42.059 -0.377 0.000 1.036 165 L HN 1.364 nan 8.230 nan 0.000 0.459 166 G N 1.263 110.046 108.800 -0.028 0.000 2.527 166 G HA2 -0.407 3.553 3.960 -0.000 0.000 0.268 166 G HA3 -0.407 3.553 3.960 -0.000 0.000 0.268 166 G C 0.046 175.012 174.900 0.111 0.000 1.175 166 G CA 0.216 45.328 45.100 0.021 0.000 0.962 166 G HN 0.439 nan 8.290 nan 0.000 0.560 167 N N 1.383 120.196 118.700 0.188 0.000 2.400 167 N HA 0.374 5.114 4.740 -0.000 0.000 0.267 167 N C 1.593 177.235 175.510 0.220 0.000 1.208 167 N CA 0.244 53.407 53.050 0.189 0.000 0.951 167 N CB 0.046 38.646 38.487 0.188 0.000 1.227 167 N HN 0.528 nan 8.380 nan 0.000 0.488 168 L N 2.560 123.877 121.223 0.156 0.000 2.395 168 L HA 0.129 4.469 4.340 -0.000 0.000 0.218 168 L C 2.391 179.319 176.870 0.096 0.000 1.130 168 L CA 0.391 55.323 54.840 0.154 0.000 0.826 168 L CB -0.579 41.551 42.059 0.118 0.000 0.941 168 L HN 0.688 nan 8.230 nan 0.000 0.451 169 G N 0.811 109.657 108.800 0.076 0.000 2.703 169 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.222 169 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.222 169 G C 0.875 175.821 174.900 0.077 0.000 1.183 169 G CA 1.461 46.600 45.100 0.066 0.000 0.775 169 G HN 0.397 nan 8.290 nan 0.000 0.615 170 D N 0.884 121.334 120.400 0.083 0.000 2.643 170 D HA 0.487 5.126 4.640 -0.000 0.000 0.244 170 D C 0.503 176.794 176.300 -0.014 0.000 1.257 170 D CA 0.170 54.226 54.000 0.094 0.000 0.831 170 D CB 0.660 41.624 40.800 0.274 0.000 1.043 170 D HN 0.352 nan 8.370 nan 0.000 0.488 171 A N 0.934 123.748 122.820 -0.010 0.000 2.312 171 A HA 0.315 4.635 4.320 -0.000 0.000 0.326 171 A C 0.336 177.924 177.584 0.007 0.000 1.172 171 A CA -0.641 51.371 52.037 -0.042 0.000 0.821 171 A CB 0.926 19.974 19.000 0.082 0.000 1.166 171 A HN -0.045 nan 8.150 nan 0.000 0.493 172 N N 2.471 121.149 118.700 -0.036 0.000 3.034 172 N HA 0.038 4.778 4.740 -0.000 0.000 0.265 172 N C 0.757 176.326 175.510 0.098 0.000 1.166 172 N CA -0.249 52.809 53.050 0.012 0.000 1.081 172 N CB 0.215 38.688 38.487 -0.024 0.000 1.378 172 N HN 0.657 nan 8.380 nan 0.000 0.520 173 I N 2.330 122.980 120.570 0.134 0.000 2.399 173 I HA -0.220 3.950 4.170 -0.000 0.000 0.254 173 I C 1.260 177.458 176.117 0.135 0.000 1.146 173 I CA 1.732 63.138 61.300 0.176 0.000 1.412 173 I CB 0.219 38.288 38.000 0.116 0.000 1.076 173 I HN 0.340 nan 8.210 nan 0.000 0.432 174 E N 0.121 120.375 120.200 0.090 0.000 2.230 174 E HA 0.151 4.501 4.350 -0.000 0.000 0.192 174 E C 2.038 178.682 176.600 0.074 0.000 0.987 174 E CA 0.992 57.432 56.400 0.066 0.000 0.841 174 E CB -0.255 29.470 29.700 0.040 0.000 0.783 174 E HN 0.554 nan 8.360 nan 0.000 0.481 175 A N -0.176 122.693 122.820 0.081 0.000 2.220 175 A HA 0.001 4.321 4.320 -0.000 0.000 0.211 175 A C 1.450 179.118 177.584 0.140 0.000 1.176 175 A CA -0.225 51.853 52.037 0.068 0.000 0.834 175 A CB -0.477 18.529 19.000 0.012 0.000 0.868 175 A HN 0.314 nan 8.150 nan 0.000 0.488 176 W N 1.957 123.250 121.300 -0.011 0.000 2.317 176 W HA -0.110 4.550 4.660 -0.000 0.000 0.318 176 W C -1.310 175.213 176.519 0.007 0.000 1.227 176 W CA 2.208 59.535 57.345 -0.031 0.000 1.269 176 W CB -1.713 27.671 29.460 -0.128 0.000 1.155 176 W HN 0.232 nan 8.180 nan 0.000 0.484 177 P HA -0.242 nan 4.420 nan 0.000 0.213 177 P C 1.858 179.253 177.300 0.157 0.000 1.176 177 P CA 2.691 65.877 63.100 0.143 0.000 0.919 177 P CB -0.250 31.491 31.700 0.069 0.000 0.791 178 K N -0.357 120.111 120.400 0.114 0.000 2.077 178 K HA -0.154 4.166 4.320 -0.000 0.000 0.213 178 K C 2.221 178.881 176.600 0.100 0.000 1.051 178 K CA 1.865 58.197 56.287 0.074 0.000 0.929 178 K CB -1.200 31.322 32.500 0.036 0.000 0.715 178 K HN 0.154 nan 8.250 nan 0.000 0.451 179 S N 0.709 116.510 115.700 0.168 0.000 2.355 179 S HA -0.100 4.370 4.470 -0.000 0.000 0.222 179 S C 2.138 176.965 174.600 0.379 0.000 1.031 179 S CA 1.170 59.494 58.200 0.207 0.000 0.993 179 S CB -0.230 63.141 63.200 0.286 0.000 0.859 179 S HN 0.479 nan 8.310 nan 0.000 0.453 180 A N 1.409 124.590 122.820 0.602 0.000 2.024 180 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 180 A C 2.008 179.738 177.584 0.244 0.000 1.164 180 A CA 1.731 54.090 52.037 0.538 0.000 0.643 180 A CB -0.417 18.792 19.000 0.347 0.000 0.806 180 A HN 0.470 nan 8.150 nan 0.000 0.451 181 K N -0.820 119.675 120.400 0.158 0.000 2.137 181 K HA 0.014 4.334 4.320 -0.000 0.000 0.202 181 K C 1.866 178.491 176.600 0.041 0.000 1.052 181 K CA 1.020 57.351 56.287 0.073 0.000 0.961 181 K CB -0.204 32.325 32.500 0.048 0.000 0.741 181 K HN 0.355 nan 8.250 nan 0.000 0.452 182 L N 1.371 122.625 121.223 0.051 0.000 2.141 182 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 182 L C 1.977 178.864 176.870 0.029 0.000 1.094 182 L CA 1.045 55.902 54.840 0.028 0.000 0.763 182 L CB -0.266 41.804 42.059 0.019 0.000 0.908 182 L HN 0.195 nan 8.230 nan 0.000 0.437 183 L N -0.221 121.042 121.223 0.067 0.000 2.034 183 L HA -0.131 4.209 4.340 -0.000 0.000 0.203 183 L C 2.492 179.320 176.870 -0.070 0.000 1.074 183 L CA 1.714 56.566 54.840 0.021 0.000 0.748 183 L CB -0.902 41.194 42.059 0.061 0.000 0.905 183 L HN 0.218 nan 8.230 nan 0.000 0.439 184 K N -0.838 119.571 120.400 0.014 0.000 2.362 184 K HA -0.133 4.187 4.320 -0.000 0.000 0.202 184 K C 1.738 178.293 176.600 -0.075 0.000 1.045 184 K CA 1.497 57.778 56.287 -0.011 0.000 0.936 184 K CB 0.047 32.560 32.500 0.023 0.000 0.747 184 K HN 0.401 nan 8.250 nan 0.000 0.467 185 S N -0.038 115.598 115.700 -0.106 0.000 2.456 185 S HA 0.031 4.501 4.470 -0.000 0.000 0.224 185 S C 1.673 176.119 174.600 -0.257 0.000 1.035 185 S CA 0.361 58.478 58.200 -0.138 0.000 0.940 185 S CB 0.262 63.406 63.200 -0.093 0.000 0.799 185 S HN 0.326 nan 8.310 nan 0.000 0.508 186 K N 0.189 120.325 120.400 -0.440 0.000 2.262 186 K HA 0.094 4.414 4.320 -0.000 0.000 0.200 186 K C -0.183 175.804 176.600 -1.023 0.000 1.049 186 K CA 0.689 56.500 56.287 -0.794 0.000 0.979 186 K CB 0.151 31.916 32.500 -1.224 0.000 0.773 186 K HN 0.401 nan 8.250 nan 0.000 0.474 187 Y N -0.693 119.274 120.300 -0.554 0.000 2.669 187 Y HA 0.249 4.799 4.550 -0.000 0.000 0.302 187 Y C 1.201 176.850 175.900 -0.418 0.000 1.000 187 Y CA -0.813 56.855 58.100 -0.720 0.000 1.222 187 Y CB 1.272 39.191 38.460 -0.902 0.000 1.209 187 Y HN 0.103 nan 8.280 nan 0.000 0.571 188 G N 0.341 109.043 108.800 -0.162 0.000 2.712 188 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.212 188 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.212 188 G C 1.400 176.285 174.900 -0.025 0.000 1.142 188 G CA -0.032 45.025 45.100 -0.071 0.000 0.789 188 G HN 0.435 nan 8.290 nan 0.000 0.535 189 K N 0.573 120.953 120.400 -0.033 0.000 2.525 189 K HA 0.448 4.768 4.320 -0.000 0.000 0.192 189 K C 1.010 177.723 176.600 0.189 0.000 1.029 189 K CA 0.234 56.560 56.287 0.065 0.000 1.029 189 K CB 0.122 32.673 32.500 0.084 0.000 0.814 189 K HN 0.122 nan 8.250 nan 0.000 0.503 190 A N 2.215 125.137 122.820 0.170 0.000 2.546 190 A HA 0.022 4.342 4.320 -0.000 0.000 0.243 190 A C 0.764 178.477 177.584 0.214 0.000 1.063 190 A CA -0.229 52.017 52.037 0.349 0.000 0.757 190 A CB 0.394 19.533 19.000 0.231 0.000 0.991 190 A HN 0.145 nan 8.150 nan 0.000 0.503 191 K N 1.338 121.855 120.400 0.195 0.000 2.211 191 K HA 0.256 4.576 4.320 -0.000 0.000 0.201 191 K C 0.023 176.663 176.600 0.068 0.000 1.052 191 K CA 0.944 57.286 56.287 0.092 0.000 0.973 191 K CB -0.134 32.394 32.500 0.046 0.000 0.766 191 K HN 0.710 nan 8.250 nan 0.000 0.466 192 L N 0.277 121.548 121.223 0.080 0.000 2.466 192 L HA 0.401 4.740 4.340 -0.000 0.000 0.258 192 L C -1.077 175.841 176.870 0.081 0.000 0.973 192 L CA -0.990 53.882 54.840 0.053 0.000 0.826 192 L CB 2.738 44.803 42.059 0.011 0.000 1.372 192 L HN -0.392 nan 8.230 nan 0.000 0.409 193 V N 2.440 122.386 119.914 0.053 0.000 2.487 193 V HA 0.392 4.512 4.120 -0.000 0.000 0.298 193 V C -0.359 175.735 176.094 -0.000 0.000 1.028 193 V CA -0.640 61.685 62.300 0.042 0.000 0.860 193 V CB 2.358 34.198 31.823 0.028 0.000 0.991 193 V HN 0.420 nan 8.190 nan 0.000 0.427 194 V N 8.068 127.969 119.914 -0.022 0.000 2.288 194 V HA 0.287 4.407 4.120 -0.000 0.000 0.266 194 V C -2.052 173.903 176.094 -0.232 0.000 1.048 194 V CA -1.539 60.732 62.300 -0.047 0.000 0.842 194 V CB 0.964 32.859 31.823 0.119 0.000 1.064 194 V HN 0.715 nan 8.190 nan 0.000 0.472 195 P HA 0.083 nan 4.420 nan 0.000 0.291 195 P C 0.862 177.985 177.300 -0.295 0.000 1.287 195 P CA 0.081 63.044 63.100 -0.228 0.000 0.767 195 P CB 0.588 32.187 31.700 -0.169 0.000 1.290 196 S N -2.326 113.170 115.700 -0.339 0.000 2.559 196 S HA 0.095 4.565 4.470 -0.000 0.000 0.226 196 S C 0.546 174.567 174.600 -0.965 0.000 1.030 196 S CA 0.072 57.949 58.200 -0.540 0.000 0.956 196 S CB -0.319 62.566 63.200 -0.526 0.000 0.900 196 S HN 0.381 nan 8.310 nan 0.000 0.510 197 H N -0.443 118.435 119.070 -0.320 0.000 3.566 197 H HA 0.400 4.956 4.556 -0.000 0.000 0.259 197 H C -0.382 174.739 175.328 -0.344 0.000 1.184 197 H CA -0.208 55.591 56.048 -0.414 0.000 1.107 197 H CB 0.536 30.140 29.762 -0.263 0.000 1.726 197 H HN 0.130 nan 8.280 nan 0.000 0.743 198 S N 0.870 116.486 115.700 -0.141 0.000 2.677 198 S HA 0.243 4.713 4.470 -0.000 0.000 0.304 198 S C 0.235 174.921 174.600 0.143 0.000 1.108 198 S CA -0.946 57.254 58.200 -0.001 0.000 0.944 198 S CB 2.526 65.686 63.200 -0.065 0.000 1.127 198 S HN 0.152 nan 8.310 nan 0.000 0.511 199 E N 0.779 121.080 120.200 0.169 0.000 2.422 199 E HA 0.104 4.454 4.350 -0.000 0.000 0.260 199 E C -0.482 176.178 176.600 0.100 0.000 1.108 199 E CA -0.077 56.416 56.400 0.156 0.000 0.943 199 E CB 0.362 30.136 29.700 0.122 0.000 0.961 199 E HN 0.269 nan 8.360 nan 0.000 0.443 200 V N 2.006 121.952 119.914 0.054 0.000 2.470 200 V HA 0.234 4.354 4.120 -0.000 0.000 0.276 200 V C 0.883 176.994 176.094 0.029 0.000 1.040 200 V CA 0.354 62.668 62.300 0.023 0.000 1.008 200 V CB 0.663 32.479 31.823 -0.012 0.000 0.990 200 V HN 0.759 nan 8.190 nan 0.000 0.477 201 G N 3.897 112.712 108.800 0.026 0.000 2.971 201 G HA2 0.627 4.586 3.960 -0.000 0.000 0.235 201 G HA3 0.627 4.586 3.960 -0.000 0.000 0.235 201 G C -0.816 174.102 174.900 0.030 0.000 1.351 201 G CA -0.448 44.673 45.100 0.035 0.000 1.039 201 G HN 0.697 nan 8.290 nan 0.000 0.563 202 D N -1.958 118.463 120.400 0.035 0.000 2.592 202 D HA 0.441 5.081 4.640 -0.000 0.000 0.259 202 D C 1.397 177.722 176.300 0.041 0.000 1.144 202 D CA -0.011 54.013 54.000 0.039 0.000 1.080 202 D CB 1.126 41.948 40.800 0.036 0.000 1.225 202 D HN 0.502 nan 8.370 nan 0.000 0.619 203 A N -0.062 122.788 122.820 0.049 0.000 2.214 203 A HA -0.217 4.102 4.320 -0.000 0.000 0.221 203 A C 1.970 179.571 177.584 0.029 0.000 1.167 203 A CA 2.513 54.577 52.037 0.044 0.000 0.670 203 A CB -1.153 17.873 19.000 0.043 0.000 0.797 203 A HN 0.615 nan 8.150 nan 0.000 0.477 204 S N -0.270 115.447 115.700 0.027 0.000 2.428 204 S HA -0.033 4.437 4.470 -0.000 0.000 0.230 204 S C 1.729 176.339 174.600 0.017 0.000 1.014 204 S CA 1.102 59.315 58.200 0.022 0.000 0.957 204 S CB -0.655 62.561 63.200 0.027 0.000 0.784 204 S HN 0.522 nan 8.310 nan 0.000 0.499 205 L N 0.751 121.982 121.223 0.014 0.000 2.131 205 L HA -0.034 4.306 4.340 -0.000 0.000 0.210 205 L C 2.466 179.335 176.870 -0.002 0.000 1.092 205 L CA 1.016 55.848 54.840 -0.013 0.000 0.759 205 L CB -0.741 41.301 42.059 -0.029 0.000 0.903 205 L HN 0.341 nan 8.230 nan 0.000 0.435 206 L N -0.182 121.057 121.223 0.025 0.000 2.141 206 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 206 L C 2.662 179.555 176.870 0.038 0.000 1.094 206 L CA 1.272 56.143 54.840 0.053 0.000 0.763 206 L CB -0.443 41.642 42.059 0.044 0.000 0.908 206 L HN 0.270 nan 8.230 nan 0.000 0.437 207 K N 0.721 121.129 120.400 0.013 0.000 2.044 207 K HA -0.104 4.216 4.320 -0.000 0.000 0.204 207 K C 2.167 178.755 176.600 -0.020 0.000 1.049 207 K CA 0.890 57.177 56.287 0.001 0.000 0.945 207 K CB 0.002 32.502 32.500 -0.000 0.000 0.724 207 K HN 0.123 nan 8.250 nan 0.000 0.440 208 L N 0.613 121.820 121.223 -0.025 0.000 2.083 208 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 208 L C 2.392 179.196 176.870 -0.111 0.000 1.083 208 L CA 1.456 56.267 54.840 -0.048 0.000 0.752 208 L CB -0.604 41.444 42.059 -0.019 0.000 0.899 208 L HN 0.226 nan 8.230 nan 0.000 0.433 209 T N 0.063 114.548 114.554 -0.115 0.000 2.746 209 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 209 T C 1.795 176.351 174.700 -0.240 0.000 1.039 209 T CA 1.487 63.467 62.100 -0.200 0.000 1.142 209 T CB -0.241 68.593 68.868 -0.057 0.000 0.866 209 T HN 0.157 nan 8.240 nan 0.000 0.444 210 L N 1.586 122.752 121.223 -0.096 0.000 1.976 210 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 210 L C 2.283 179.077 176.870 -0.126 0.000 1.071 210 L CA 1.890 56.686 54.840 -0.073 0.000 0.746 210 L CB -0.935 41.121 42.059 -0.006 0.000 0.890 210 L HN 0.254 nan 8.230 nan 0.000 0.432 211 E N -0.754 119.386 120.200 -0.099 0.000 2.048 211 E HA -0.363 3.987 4.350 -0.000 0.000 0.202 211 E C 2.225 178.738 176.600 -0.146 0.000 1.021 211 E CA 1.841 58.184 56.400 -0.095 0.000 0.825 211 E CB -0.290 29.369 29.700 -0.067 0.000 0.756 211 E HN 0.541 nan 8.360 nan 0.000 0.454 212 Q N 0.164 119.844 119.800 -0.199 0.000 2.181 212 Q HA -0.153 4.187 4.340 -0.000 0.000 0.205 212 Q C 1.846 177.626 176.000 -0.366 0.000 0.980 212 Q CA 1.668 57.314 55.803 -0.263 0.000 0.862 212 Q CB -0.182 28.370 28.738 -0.311 0.000 0.905 212 Q HN 0.326 nan 8.270 nan 0.000 0.429 213 A N -0.559 121.985 122.820 -0.460 0.000 1.872 213 A HA -0.105 4.215 4.320 -0.000 0.000 0.214 213 A C 2.167 179.620 177.584 -0.218 0.000 1.187 213 A CA 1.534 53.264 52.037 -0.512 0.000 0.614 213 A CB -1.163 17.485 19.000 -0.587 0.000 0.826 213 A HN 0.395 nan 8.150 nan 0.000 0.442 214 V N -0.424 119.405 119.914 -0.143 0.000 2.261 214 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 214 V C 2.217 178.265 176.094 -0.077 0.000 1.047 214 V CA 2.687 64.943 62.300 -0.073 0.000 1.015 214 V CB -0.977 30.816 31.823 -0.051 0.000 0.642 214 V HN 0.585 nan 8.190 nan 0.000 0.446 215 K N 1.107 121.448 120.400 -0.097 0.000 2.015 215 K HA -0.186 4.134 4.320 -0.000 0.000 0.216 215 K C 2.266 178.814 176.600 -0.087 0.000 1.052 215 K CA 2.492 58.729 56.287 -0.084 0.000 0.937 215 K CB -1.282 31.161 32.500 -0.095 0.000 0.719 215 K HN 0.594 nan 8.250 nan 0.000 0.446 216 G N 1.816 110.536 108.800 -0.132 0.000 2.505 216 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.220 216 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.220 216 G C 1.455 176.320 174.900 -0.059 0.000 1.145 216 G CA 1.162 46.191 45.100 -0.118 0.000 0.761 216 G HN 0.358 nan 8.290 nan 0.000 0.571 217 L N 1.162 122.356 121.223 -0.048 0.000 2.072 217 L HA 0.054 4.394 4.340 -0.000 0.000 0.205 217 L C 2.400 179.262 176.870 -0.012 0.000 1.079 217 L CA 1.628 56.461 54.840 -0.011 0.000 0.752 217 L CB -0.815 41.246 42.059 0.002 0.000 0.906 217 L HN 0.110 nan 8.230 nan 0.000 0.436 218 N N 0.094 118.780 118.700 -0.022 0.000 2.036 218 N HA -0.252 4.488 4.740 -0.000 0.000 0.199 218 N C 1.665 177.167 175.510 -0.014 0.000 1.036 218 N CA 1.779 54.818 53.050 -0.018 0.000 0.870 218 N CB -0.382 38.091 38.487 -0.024 0.000 1.055 218 N HN 0.361 nan 8.380 nan 0.000 0.436 219 E N 0.512 120.701 120.200 -0.018 0.000 2.007 219 E HA -0.070 4.280 4.350 -0.000 0.000 0.203 219 E C 1.024 177.621 176.600 -0.005 0.000 1.020 219 E CA 1.290 57.683 56.400 -0.012 0.000 0.845 219 E CB -0.262 29.428 29.700 -0.016 0.000 0.779 219 E HN 0.524 nan 8.360 nan 0.000 0.466 220 S N 0.000 115.700 115.700 -0.001 0.000 2.498 220 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 220 S CA 0.000 58.204 58.200 0.007 0.000 1.107 220 S CB 0.000 63.206 63.200 0.009 0.000 0.593 220 S HN 0.000 nan 8.310 nan 0.000 0.517