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 3h6w_1_A DATA FIRST_RESID 1 DATA SEQUENCE GANKTVVVTT ILESPYVMMK KNHEMLEGNE RYEGYCVDLA AEIAKHCGFK DATA SEQUENCE YKLTIVGDGK YGARDADTKI WNGMVGELVY GKADIAIAPL TITLVREEVI DATA SEQUENCE DFSKPFMSLG ISIMIKKGTP IESAEDLSKQ TEIAYGTLDS GSTKEFFRRS DATA SEQUENCE KIAVFDKMWT YMRSAEPSVF VRTTAEGVAR VRKSKGKYAY LLESTMNEYI DATA SEQUENCE EQRKPcDTMK VGGNLDSKGY GIATPKGSSL GNAVNLAVLK LSEQGLLDKL DATA SEQUENCE KNKWWYDKGE cG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 1 G C 0.000 174.903 174.900 0.005 0.000 0.946 1 G CA 0.000 45.101 45.100 0.002 0.000 0.502 2 A N 1.041 123.865 122.820 0.006 0.000 2.520 2 A HA 0.452 4.775 4.320 0.005 0.000 0.235 2 A C 0.766 178.357 177.584 0.013 0.000 1.065 2 A CA -0.190 51.853 52.037 0.010 0.000 0.764 2 A CB -0.026 18.980 19.000 0.009 0.000 1.002 2 A HN 0.667 nan 8.150 nan 0.000 0.502 3 N N 0.984 119.697 118.700 0.022 0.000 2.441 3 N HA 0.215 4.958 4.740 0.005 0.000 0.251 3 N C -0.237 175.289 175.510 0.027 0.000 1.242 3 N CA 0.421 53.491 53.050 0.032 0.000 0.898 3 N CB 0.687 39.207 38.487 0.055 0.000 1.100 3 N HN 0.578 nan 8.380 nan 0.000 0.443 4 K N -0.157 120.256 120.400 0.023 0.000 2.395 4 K HA 0.349 4.671 4.320 0.005 0.000 0.247 4 K C -0.888 175.730 176.600 0.030 0.000 0.973 4 K CA -0.570 55.727 56.287 0.017 0.000 0.828 4 K CB 1.238 33.737 32.500 -0.003 0.000 1.272 4 K HN 0.310 nan 8.250 nan 0.000 0.439 5 T N 1.433 116.008 114.554 0.035 0.000 2.867 5 T HA 0.107 4.460 4.350 0.005 0.000 0.297 5 T C -0.259 174.457 174.700 0.027 0.000 0.989 5 T CA -0.284 61.851 62.100 0.058 0.000 1.159 5 T CB 0.172 69.065 68.868 0.041 0.000 0.928 5 T HN 0.209 nan 8.240 nan 0.000 0.538 6 V N 5.134 125.071 119.914 0.038 0.000 2.488 6 V HA 0.124 4.247 4.120 0.005 0.000 0.277 6 V C 0.466 176.565 176.094 0.008 0.000 1.046 6 V CA -0.527 61.725 62.300 -0.081 0.000 0.986 6 V CB 1.230 32.823 31.823 -0.384 0.000 0.989 6 V HN 0.665 nan 8.190 nan 0.000 0.475 7 V N 6.736 126.632 119.914 -0.030 0.000 2.389 7 V HA 0.209 4.332 4.120 0.005 0.000 0.264 7 V C 0.130 176.215 176.094 -0.015 0.000 1.049 7 V CA -0.254 62.044 62.300 -0.003 0.000 0.932 7 V CB 1.342 33.154 31.823 -0.018 0.000 1.011 7 V HN 0.608 nan 8.190 nan 0.000 0.475 8 V N 4.567 124.500 119.914 0.033 0.000 2.350 8 V HA 0.302 4.425 4.120 0.005 0.000 0.276 8 V C 0.528 176.607 176.094 -0.024 0.000 1.028 8 V CA -0.198 62.109 62.300 0.012 0.000 0.860 8 V CB 1.656 33.530 31.823 0.085 0.000 0.990 8 V HN 0.899 nan 8.190 nan 0.000 0.453 9 T N 3.987 118.508 114.554 -0.055 0.000 2.889 9 T HA 0.571 4.924 4.350 0.005 0.000 0.291 9 T C -0.136 174.505 174.700 -0.098 0.000 0.995 9 T CA 0.199 62.253 62.100 -0.077 0.000 1.092 9 T CB 1.155 69.978 68.868 -0.075 0.000 0.954 9 T HN 0.940 nan 8.240 nan 0.000 0.506 10 T N 3.242 117.715 114.554 -0.135 0.000 2.665 10 T HA 0.652 5.005 4.350 0.005 0.000 0.303 10 T C -1.830 172.744 174.700 -0.210 0.000 1.334 10 T CA -0.655 61.346 62.100 -0.165 0.000 1.011 10 T CB 1.083 69.853 68.868 -0.163 0.000 1.573 10 T HN 0.665 nan 8.240 nan 0.000 0.492 11 I N 1.468 121.898 120.570 -0.234 0.000 2.686 11 I HA 0.545 4.718 4.170 0.005 0.000 0.295 11 I C -1.155 174.846 176.117 -0.193 0.000 1.114 11 I CA -1.241 59.902 61.300 -0.262 0.000 1.038 11 I CB 1.693 39.420 38.000 -0.456 0.000 1.238 11 I HN 0.588 nan 8.210 nan 0.000 0.420 12 L N 6.271 127.404 121.223 -0.150 0.000 2.515 12 L HA 0.290 4.633 4.340 0.005 0.000 0.281 12 L C -0.609 176.235 176.870 -0.044 0.000 1.131 12 L CA 0.420 55.207 54.840 -0.089 0.000 0.905 12 L CB -0.088 41.937 42.059 -0.056 0.000 1.246 12 L HN 0.490 nan 8.230 nan 0.000 0.463 13 E N 2.248 122.439 120.200 -0.014 0.000 2.313 13 E HA 0.275 4.627 4.350 0.005 0.000 0.280 13 E C -1.194 175.437 176.600 0.052 0.000 0.898 13 E CA -0.351 56.090 56.400 0.068 0.000 0.803 13 E CB 1.484 31.257 29.700 0.123 0.000 1.286 13 E HN 0.341 nan 8.360 nan 0.000 0.401 14 S N 5.572 121.245 115.700 -0.043 0.000 2.565 14 S HA 0.308 4.781 4.470 0.005 0.000 0.276 14 S C -1.933 172.191 174.600 -0.794 0.000 1.326 14 S CA -0.871 57.132 58.200 -0.330 0.000 1.045 14 S CB 1.009 64.110 63.200 -0.164 0.000 0.918 14 S HN 0.508 nan 8.310 nan 0.000 0.505 15 P HA 0.211 nan 4.420 nan 0.000 0.254 15 P C -0.199 176.570 177.300 -0.884 0.000 1.620 15 P CA -0.085 62.355 63.100 -1.101 0.000 1.050 15 P CB -0.089 30.838 31.700 -1.288 0.000 1.539 16 Y N -0.091 119.947 120.300 -0.437 0.000 2.176 16 Y HA 0.033 4.586 4.550 0.004 0.000 0.291 16 Y C 1.401 177.124 175.900 -0.295 0.000 1.122 16 Y CA 0.949 58.897 58.100 -0.253 0.000 1.128 16 Y CB -0.116 38.280 38.460 -0.107 0.000 1.005 16 Y HN -0.242 nan 8.280 nan 0.000 0.509 17 V N 1.319 121.177 119.914 -0.092 0.000 2.668 17 V HA 0.383 4.506 4.120 0.005 0.000 0.304 17 V C -0.629 175.401 176.094 -0.107 0.000 1.071 17 V CA -0.935 61.282 62.300 -0.138 0.000 0.894 17 V CB 1.751 33.482 31.823 -0.153 0.000 1.008 17 V HN 0.099 nan 8.190 nan 0.000 0.425 18 M N 4.454 124.010 119.600 -0.072 0.000 2.550 18 M HA 0.646 5.129 4.480 0.005 0.000 0.292 18 M C -0.970 175.368 176.300 0.064 0.000 1.221 18 M CA -0.826 54.463 55.300 -0.018 0.000 0.873 18 M CB 2.417 34.992 32.600 -0.042 0.000 1.727 18 M HN 0.340 nan 8.290 nan 0.000 0.459 19 M N 1.911 121.524 119.600 0.022 0.000 2.219 19 M HA 0.279 4.762 4.480 0.005 0.000 0.353 19 M C -0.140 176.178 176.300 0.031 0.000 1.304 19 M CA 0.250 55.515 55.300 -0.059 0.000 1.115 19 M CB -0.193 32.200 32.600 -0.345 0.000 1.664 19 M HN 0.518 nan 8.290 nan 0.000 0.459 20 K N 2.132 122.567 120.400 0.057 0.000 2.414 20 K HA 0.033 4.356 4.320 0.005 0.000 0.272 20 K C 1.158 177.866 176.600 0.180 0.000 0.993 20 K CA -0.400 55.952 56.287 0.109 0.000 0.964 20 K CB 0.889 33.438 32.500 0.081 0.000 0.925 20 K HN 0.395 nan 8.250 nan 0.000 0.487 21 K N 1.693 122.170 120.400 0.129 0.000 2.089 21 K HA -0.184 4.139 4.320 0.005 0.000 0.210 21 K C 1.008 177.646 176.600 0.065 0.000 1.048 21 K CA 1.725 58.078 56.287 0.109 0.000 0.926 21 K CB -0.278 32.263 32.500 0.067 0.000 0.714 21 K HN 0.641 nan 8.250 nan 0.000 0.448 22 N N 0.696 119.415 118.700 0.033 0.000 2.320 22 N HA -0.057 4.686 4.740 0.005 0.000 0.237 22 N C 1.084 176.544 175.510 -0.084 0.000 1.129 22 N CA -0.003 53.020 53.050 -0.045 0.000 0.854 22 N CB -0.784 37.690 38.487 -0.023 0.000 1.083 22 N HN 0.376 nan 8.380 nan 0.000 0.504 23 H N 0.081 119.122 119.070 -0.048 0.000 2.489 23 H HA 0.019 4.578 4.556 0.005 0.000 0.295 23 H C 0.404 175.683 175.328 -0.082 0.000 1.082 23 H CA 0.845 56.839 56.048 -0.091 0.000 1.295 23 H CB 0.095 29.784 29.762 -0.122 0.000 1.380 23 H HN 0.133 nan 8.280 nan 0.000 0.548 24 E N 0.663 120.566 120.200 -0.495 0.000 2.204 24 E HA -0.061 4.292 4.350 0.005 0.000 0.195 24 E C 1.697 178.217 176.600 -0.133 0.000 0.990 24 E CA 0.566 56.789 56.400 -0.296 0.000 0.821 24 E CB 0.063 29.573 29.700 -0.317 0.000 0.750 24 E HN 0.549 nan 8.360 nan 0.000 0.477 25 M N 0.271 119.802 119.600 -0.115 0.000 2.383 25 M HA 0.212 4.695 4.480 0.005 0.000 0.247 25 M C 0.409 176.678 176.300 -0.051 0.000 1.117 25 M CA 0.130 55.389 55.300 -0.069 0.000 0.995 25 M CB 0.250 32.813 32.600 -0.061 0.000 1.480 25 M HN -0.093 nan 8.290 nan 0.000 0.485 26 L N -0.259 120.933 121.223 -0.053 0.000 2.304 26 L HA 0.502 4.845 4.340 0.005 0.000 0.268 26 L C -0.104 176.733 176.870 -0.056 0.000 1.010 26 L CA -0.714 54.097 54.840 -0.048 0.000 0.813 26 L CB 1.919 43.948 42.059 -0.050 0.000 1.315 26 L HN 0.058 nan 8.230 nan 0.000 0.445 27 E N -0.639 119.526 120.200 -0.058 0.000 2.369 27 E HA 0.549 4.902 4.350 0.005 0.000 0.270 27 E C -0.110 176.451 176.600 -0.064 0.000 0.909 27 E CA -0.248 56.120 56.400 -0.055 0.000 0.775 27 E CB 2.221 31.900 29.700 -0.035 0.000 1.270 27 E HN 0.766 nan 8.360 nan 0.000 0.445 28 G N 2.201 110.972 108.800 -0.047 0.000 2.596 28 G HA2 -0.381 3.582 3.960 0.005 0.000 0.295 28 G HA3 -0.381 3.582 3.960 0.005 0.000 0.295 28 G C 0.588 175.488 174.900 0.001 0.000 1.240 28 G CA 0.502 45.594 45.100 -0.014 0.000 0.985 28 G HN 0.616 nan 8.290 nan 0.000 0.555 29 N N 1.128 119.841 118.700 0.021 0.000 2.364 29 N HA -0.013 4.730 4.740 0.005 0.000 0.183 29 N C 1.902 177.456 175.510 0.073 0.000 1.022 29 N CA 1.561 54.678 53.050 0.111 0.000 0.883 29 N CB -0.257 38.221 38.487 -0.015 0.000 0.965 29 N HN 0.588 nan 8.380 nan 0.000 0.438 30 E N 0.442 120.628 120.200 -0.024 0.000 2.418 30 E HA 0.016 4.369 4.350 0.005 0.000 0.197 30 E C 1.519 178.057 176.600 -0.102 0.000 1.026 30 E CA 0.293 56.674 56.400 -0.032 0.000 0.862 30 E CB -0.033 29.648 29.700 -0.030 0.000 0.799 30 E HN 0.327 nan 8.360 nan 0.000 0.518 31 R N -0.579 119.747 120.500 -0.291 0.000 2.237 31 R HA -0.020 4.323 4.340 0.005 0.000 0.219 31 R C -0.144 175.850 176.300 -0.509 0.000 1.080 31 R CA 0.614 56.422 56.100 -0.486 0.000 0.995 31 R CB 0.062 29.841 30.300 -0.868 0.000 0.875 31 R HN 0.151 nan 8.270 nan 0.000 0.462 32 Y N 0.289 120.598 120.300 0.015 0.000 2.485 32 Y HA 0.305 4.858 4.550 0.004 0.000 0.345 32 Y C 0.052 175.952 175.900 -0.001 0.000 0.998 32 Y CA -1.606 56.486 58.100 -0.013 0.000 1.059 32 Y CB 1.427 39.870 38.460 -0.027 0.000 1.234 32 Y HN -0.016 nan 8.280 nan 0.000 0.461 33 E N 0.498 120.773 120.200 0.125 0.000 2.416 33 E HA 0.870 5.223 4.350 0.005 0.000 0.273 33 E C -0.608 175.819 176.600 -0.287 0.000 0.935 33 E CA -1.242 55.176 56.400 0.030 0.000 0.784 33 E CB 2.815 32.615 29.700 0.168 0.000 1.301 33 E HN 0.896 nan 8.360 nan 0.000 0.454 34 G N 0.086 108.451 108.800 -0.724 0.000 2.361 34 G HA2 -0.146 3.817 3.960 0.005 0.000 0.331 34 G HA3 -0.146 3.817 3.960 0.005 0.000 0.331 34 G C -0.538 173.601 174.900 -1.269 0.000 1.324 34 G CA -0.318 43.836 45.100 -1.576 0.000 0.984 34 G HN 0.616 nan 8.290 nan 0.000 0.586 35 Y N -0.111 119.327 120.300 -1.437 0.000 2.114 35 Y HA -0.183 4.370 4.550 0.005 0.000 0.282 35 Y C 2.968 178.773 175.900 -0.159 0.000 1.165 35 Y CA 3.213 61.005 58.100 -0.513 0.000 1.148 35 Y CB -0.413 37.981 38.460 -0.111 0.000 0.972 35 Y HN 0.550 nan 8.280 nan 0.000 0.504 36 C N -1.211 118.145 119.300 0.093 0.000 2.464 36 C HA -0.039 4.423 4.460 0.005 0.000 0.278 36 C C 2.748 177.688 174.990 -0.083 0.000 1.375 36 C CA 0.710 59.755 59.018 0.045 0.000 1.761 36 C CB -1.073 26.736 27.740 0.116 0.000 1.944 36 C HN 0.500 nan 8.230 nan 0.000 0.509 37 V N 1.244 121.098 119.914 -0.099 0.000 2.307 37 V HA -0.179 3.944 4.120 0.005 0.000 0.245 37 V C 2.119 178.208 176.094 -0.010 0.000 1.045 37 V CA 2.144 64.429 62.300 -0.025 0.000 1.024 37 V CB -0.657 31.167 31.823 0.002 0.000 0.651 37 V HN 0.436 nan 8.190 nan 0.000 0.449 38 D N 0.013 120.391 120.400 -0.036 0.000 2.097 38 D HA -0.155 4.488 4.640 0.005 0.000 0.195 38 D C 1.961 178.196 176.300 -0.109 0.000 0.989 38 D CA 1.161 55.158 54.000 -0.005 0.000 0.827 38 D CB -0.339 40.516 40.800 0.092 0.000 0.966 38 D HN 0.315 nan 8.370 nan 0.000 0.456 39 L N 0.948 122.029 121.223 -0.237 0.000 2.046 39 L HA -0.062 4.281 4.340 0.005 0.000 0.208 39 L C 2.139 178.873 176.870 -0.226 0.000 1.077 39 L CA 1.715 56.385 54.840 -0.284 0.000 0.747 39 L CB -0.900 40.904 42.059 -0.426 0.000 0.896 39 L HN -0.018 nan 8.230 nan 0.000 0.432 40 A N -0.444 122.250 122.820 -0.210 0.000 1.908 40 A HA -0.192 4.131 4.320 0.005 0.000 0.218 40 A C 2.463 179.796 177.584 -0.418 0.000 1.181 40 A CA 2.120 53.976 52.037 -0.302 0.000 0.627 40 A CB -1.240 17.617 19.000 -0.237 0.000 0.818 40 A HN 0.580 nan 8.150 nan 0.000 0.445 41 A N -0.621 122.090 122.820 -0.181 0.000 1.902 41 A HA -0.155 4.168 4.320 0.005 0.000 0.217 41 A C 1.980 179.489 177.584 -0.125 0.000 1.181 41 A CA 1.663 53.660 52.037 -0.067 0.000 0.623 41 A CB -0.408 18.641 19.000 0.081 0.000 0.818 41 A HN 0.521 nan 8.150 nan 0.000 0.443 42 E N -0.191 119.949 120.200 -0.101 0.000 2.072 42 E HA -0.111 4.242 4.350 0.005 0.000 0.191 42 E C 2.021 178.596 176.600 -0.040 0.000 0.985 42 E CA 0.995 57.378 56.400 -0.028 0.000 0.801 42 E CB -0.337 29.358 29.700 -0.010 0.000 0.750 42 E HN 0.724 nan 8.360 nan 0.000 0.452 43 I N 1.284 121.762 120.570 -0.154 0.000 2.179 43 I HA -0.259 3.914 4.170 0.005 0.000 0.242 43 I C 2.565 178.463 176.117 -0.365 0.000 1.088 43 I CA 1.062 62.266 61.300 -0.159 0.000 1.357 43 I CB -0.338 37.589 38.000 -0.121 0.000 1.051 43 I HN -0.001 nan 8.210 nan 0.000 0.409 44 A N 0.813 123.233 122.820 -0.667 0.000 1.908 44 A HA -0.255 4.068 4.320 0.005 0.000 0.218 44 A C 2.300 179.466 177.584 -0.697 0.000 1.181 44 A CA 1.849 53.140 52.037 -1.243 0.000 0.627 44 A CB -0.479 17.927 19.000 -0.991 0.000 0.818 44 A HN 0.319 nan 8.150 nan 0.000 0.445 45 K N -1.194 118.989 120.400 -0.361 0.000 2.026 45 K HA -0.130 4.193 4.320 0.005 0.000 0.208 45 K C 2.027 178.453 176.600 -0.291 0.000 1.048 45 K CA 1.545 57.668 56.287 -0.273 0.000 0.929 45 K CB -0.316 32.044 32.500 -0.234 0.000 0.713 45 K HN 0.619 nan 8.250 nan 0.000 0.439 46 H N -0.845 118.122 119.070 -0.173 0.000 2.462 46 H HA -0.009 4.549 4.556 0.004 0.000 0.292 46 H C 1.822 177.096 175.328 -0.091 0.000 1.049 46 H CA 0.930 56.915 56.048 -0.106 0.000 1.334 46 H CB 0.125 29.840 29.762 -0.078 0.000 1.404 46 H HN 0.258 nan 8.280 nan 0.000 0.544 47 C N -0.212 119.054 119.300 -0.057 0.000 2.594 47 C HA 0.220 4.683 4.460 0.005 0.000 0.265 47 C C 1.675 176.676 174.990 0.019 0.000 1.351 47 C CA 0.623 59.652 59.018 0.017 0.000 1.744 47 C CB -0.518 27.315 27.740 0.155 0.000 1.890 47 C HN 0.794 nan 8.230 nan 0.000 0.551 48 G N 1.650 110.379 108.800 -0.119 0.000 2.256 48 G HA2 -0.234 3.729 3.960 0.005 0.000 0.272 48 G HA3 -0.234 3.729 3.960 0.005 0.000 0.272 48 G C -0.282 174.655 174.900 0.062 0.000 1.076 48 G CA 0.497 45.569 45.100 -0.047 0.000 0.882 48 G HN 0.713 nan 8.290 nan 0.000 0.497 49 F N -1.681 118.289 119.950 0.034 0.000 2.579 49 F HA 0.905 5.433 4.527 0.002 0.000 0.324 49 F C -0.057 175.820 175.800 0.128 0.000 1.058 49 F CA -2.301 55.734 58.000 0.059 0.000 0.944 49 F CB 1.243 40.271 39.000 0.047 0.000 1.245 49 F HN -0.083 nan 8.300 nan 0.000 0.477 50 K N 1.667 122.311 120.400 0.407 0.000 2.098 50 K HA 0.413 4.736 4.320 0.005 0.000 0.258 50 K C -1.358 175.544 176.600 0.504 0.000 0.973 50 K CA -0.491 56.000 56.287 0.340 0.000 0.898 50 K CB 1.872 34.461 32.500 0.148 0.000 1.057 50 K HN 0.922 nan 8.250 nan 0.000 0.447 51 Y N -1.679 118.743 120.300 0.203 0.000 2.597 51 Y HA 0.607 5.159 4.550 0.004 0.000 0.340 51 Y C -1.125 174.836 175.900 0.102 0.000 1.097 51 Y CA -1.612 56.600 58.100 0.186 0.000 1.037 51 Y CB 1.215 39.860 38.460 0.308 0.000 1.305 51 Y HN 0.351 nan 8.280 nan 0.000 0.463 52 K N 2.595 123.057 120.400 0.104 0.000 2.502 52 K HA 0.526 4.849 4.320 0.005 0.000 0.254 52 K C -1.728 174.940 176.600 0.113 0.000 0.947 52 K CA -0.564 55.737 56.287 0.022 0.000 0.834 52 K CB 0.868 33.380 32.500 0.019 0.000 1.112 52 K HN 0.868 nan 8.250 nan 0.000 0.427 53 L N 3.729 125.025 121.223 0.122 0.000 2.462 53 L HA 0.276 4.618 4.340 0.005 0.000 0.272 53 L C -0.262 176.611 176.870 0.006 0.000 1.166 53 L CA 0.179 55.060 54.840 0.068 0.000 0.880 53 L CB 0.804 42.882 42.059 0.031 0.000 1.142 53 L HN 0.668 nan 8.230 nan 0.000 0.473 54 T N 4.012 118.532 114.554 -0.056 0.000 2.949 54 T HA 0.408 4.761 4.350 0.005 0.000 0.300 54 T C -0.049 174.583 174.700 -0.113 0.000 0.988 54 T CA -0.570 61.501 62.100 -0.049 0.000 0.993 54 T CB 1.338 70.197 68.868 -0.015 0.000 0.984 54 T HN 0.163 nan 8.240 nan 0.000 0.442 55 I N 3.061 123.552 120.570 -0.130 0.000 2.618 55 I HA 0.067 4.240 4.170 0.005 0.000 0.284 55 I C 1.149 177.209 176.117 -0.094 0.000 1.146 55 I CA -0.412 60.798 61.300 -0.150 0.000 1.425 55 I CB 0.539 38.466 38.000 -0.123 0.000 1.383 55 I HN 0.390 nan 8.210 nan 0.000 0.562 56 V N 7.873 127.720 119.914 -0.111 0.000 2.584 56 V HA 0.003 4.126 4.120 0.005 0.000 0.303 56 V C 1.622 177.684 176.094 -0.053 0.000 1.035 56 V CA 0.923 63.174 62.300 -0.082 0.000 1.172 56 V CB 0.947 32.703 31.823 -0.112 0.000 0.896 56 V HN 1.042 nan 8.190 nan 0.000 0.486 57 G N 4.917 113.701 108.800 -0.027 0.000 2.422 57 G HA2 -0.221 3.742 3.960 0.005 0.000 0.218 57 G HA3 -0.221 3.742 3.960 0.005 0.000 0.218 57 G C 0.915 175.809 174.900 -0.009 0.000 1.146 57 G CA 0.879 45.971 45.100 -0.012 0.000 0.769 57 G HN 0.996 nan 8.290 nan 0.000 0.547 58 D N -0.742 119.655 120.400 -0.006 0.000 2.349 58 D HA 0.212 4.855 4.640 0.005 0.000 0.214 58 D C 1.638 177.934 176.300 -0.006 0.000 1.063 58 D CA 0.424 54.425 54.000 0.003 0.000 0.847 58 D CB -0.599 40.214 40.800 0.021 0.000 0.933 58 D HN 0.468 nan 8.370 nan 0.000 0.513 59 G N 0.380 109.159 108.800 -0.036 0.000 2.179 59 G HA2 -0.327 3.636 3.960 0.005 0.000 0.257 59 G HA3 -0.327 3.636 3.960 0.005 0.000 0.257 59 G C 0.044 174.900 174.900 -0.074 0.000 1.010 59 G CA 0.551 45.614 45.100 -0.060 0.000 0.736 59 G HN 0.503 nan 8.290 nan 0.000 0.513 60 K N -1.783 118.577 120.400 -0.066 0.000 2.281 60 K HA 0.615 4.938 4.320 0.005 0.000 0.242 60 K C 0.626 177.178 176.600 -0.080 0.000 0.971 60 K CA -1.098 55.183 56.287 -0.011 0.000 0.834 60 K CB 1.227 33.771 32.500 0.073 0.000 1.181 60 K HN -0.007 nan 8.250 nan 0.000 0.435 61 Y N 0.495 120.830 120.300 0.058 0.000 2.153 61 Y HA 0.085 4.638 4.550 0.005 0.000 0.289 61 Y C 1.140 177.099 175.900 0.099 0.000 1.119 61 Y CA 1.192 59.325 58.100 0.057 0.000 1.116 61 Y CB 0.473 38.967 38.460 0.056 0.000 1.004 61 Y HN 0.757 nan 8.280 nan 0.000 0.501 62 G N -0.857 108.134 108.800 0.319 0.000 2.088 62 G HA2 0.486 4.449 3.960 0.005 0.000 0.222 62 G HA3 0.486 4.449 3.960 0.005 0.000 0.222 62 G C -1.838 173.305 174.900 0.406 0.000 1.690 62 G CA -0.418 44.891 45.100 0.348 0.000 0.923 62 G HN 0.420 nan 8.290 nan 0.000 0.730 63 A N 2.334 125.348 122.820 0.323 0.000 2.539 63 A HA 0.948 5.271 4.320 0.005 0.000 0.296 63 A C -0.266 177.160 177.584 -0.264 0.000 1.073 63 A CA -0.810 51.273 52.037 0.076 0.000 0.700 63 A CB 1.916 20.929 19.000 0.022 0.000 1.296 63 A HN 1.032 nan 8.150 nan 0.000 0.405 64 R N 0.998 121.037 120.500 -0.768 0.000 2.346 64 R HA 0.392 4.735 4.340 0.005 0.000 0.311 64 R C -1.010 175.002 176.300 -0.480 0.000 0.983 64 R CA -0.403 55.066 56.100 -1.051 0.000 0.880 64 R CB 0.929 30.244 30.300 -1.643 0.000 1.100 64 R HN 0.862 nan 8.270 nan 0.000 0.453 65 D N 2.815 123.020 120.400 -0.326 0.000 2.389 65 D HA 0.108 4.750 4.640 0.005 0.000 0.247 65 D C 0.996 177.196 176.300 -0.168 0.000 1.128 65 D CA 0.321 54.213 54.000 -0.181 0.000 0.884 65 D CB 1.454 42.189 40.800 -0.108 0.000 1.194 65 D HN 0.597 nan 8.370 nan 0.000 0.441 66 A N 3.748 126.498 122.820 -0.116 0.000 1.940 66 A HA -0.193 4.130 4.320 0.005 0.000 0.219 66 A C 1.655 179.200 177.584 -0.066 0.000 1.176 66 A CA 1.546 53.529 52.037 -0.089 0.000 0.631 66 A CB -0.291 18.677 19.000 -0.053 0.000 0.814 66 A HN 0.726 nan 8.150 nan 0.000 0.446 67 D N -1.059 119.309 120.400 -0.053 0.000 2.202 67 D HA -0.065 4.578 4.640 0.005 0.000 0.214 67 D C 2.262 178.542 176.300 -0.034 0.000 0.967 67 D CA 2.121 56.101 54.000 -0.034 0.000 0.871 67 D CB -0.714 40.071 40.800 -0.024 0.000 1.020 67 D HN 0.589 nan 8.370 nan 0.000 0.474 68 T N -1.455 113.075 114.554 -0.041 0.000 3.067 68 T HA 0.002 4.355 4.350 0.005 0.000 0.257 68 T C 0.905 175.590 174.700 -0.025 0.000 1.105 68 T CA 0.213 62.297 62.100 -0.026 0.000 1.104 68 T CB 0.212 69.066 68.868 -0.023 0.000 0.925 68 T HN -0.149 nan 8.240 nan 0.000 0.498 69 K N 0.539 120.897 120.400 -0.071 0.000 3.209 69 K HA -0.124 4.199 4.320 0.005 0.000 0.289 69 K C -0.028 176.525 176.600 -0.078 0.000 1.191 69 K CA 0.391 56.617 56.287 -0.102 0.000 0.851 69 K CB -2.696 29.790 32.500 -0.022 0.000 1.242 69 K HN 0.595 nan 8.250 nan 0.000 0.480 70 I N 0.242 120.785 120.570 -0.046 0.000 2.519 70 I HA 0.127 4.300 4.170 0.005 0.000 0.287 70 I C 0.714 176.837 176.117 0.010 0.000 1.047 70 I CA -0.416 60.941 61.300 0.095 0.000 1.381 70 I CB 0.426 38.473 38.000 0.078 0.000 1.417 70 I HN -0.022 nan 8.210 nan 0.000 0.540 71 W N 5.560 126.998 121.300 0.230 0.000 2.449 71 W HA 0.269 4.933 4.660 0.006 0.000 0.331 71 W C 0.276 176.915 176.519 0.200 0.000 1.119 71 W CA -0.161 57.278 57.345 0.155 0.000 1.240 71 W CB 1.041 30.532 29.460 0.051 0.000 1.251 71 W HN 0.517 nan 8.180 nan 0.000 0.576 72 N N 0.939 119.866 118.700 0.379 0.000 2.906 72 N HA 0.788 5.531 4.740 0.005 0.000 0.327 72 N C 0.502 176.155 175.510 0.238 0.000 1.344 72 N CA 0.053 53.256 53.050 0.255 0.000 0.823 72 N CB -0.021 38.554 38.487 0.147 0.000 1.351 72 N HN 0.718 nan 8.380 nan 0.000 0.604 73 G N -0.579 108.308 108.800 0.146 0.000 2.601 73 G HA2 -0.315 3.648 3.960 0.005 0.000 0.261 73 G HA3 -0.315 3.648 3.960 0.005 0.000 0.261 73 G C 0.677 175.611 174.900 0.057 0.000 1.289 73 G CA 0.586 45.740 45.100 0.090 0.000 0.920 73 G HN 0.675 nan 8.290 nan 0.000 0.571 74 M N -0.532 119.071 119.600 0.005 0.000 2.159 74 M HA -0.103 4.380 4.480 0.005 0.000 0.263 74 M C 2.782 179.053 176.300 -0.047 0.000 1.063 74 M CA 2.009 57.288 55.300 -0.035 0.000 1.110 74 M CB -0.528 32.033 32.600 -0.064 0.000 1.374 74 M HN 0.392 nan 8.290 nan 0.000 0.411 75 V N 0.228 120.128 119.914 -0.024 0.000 2.287 75 V HA -0.212 3.911 4.120 0.005 0.000 0.248 75 V C 2.597 178.590 176.094 -0.169 0.000 1.053 75 V CA 2.220 64.421 62.300 -0.164 0.000 1.027 75 V CB -1.789 29.907 31.823 -0.211 0.000 0.646 75 V HN 0.626 nan 8.190 nan 0.000 0.447 76 G N -0.513 108.316 108.800 0.049 0.000 2.440 76 G HA2 -0.254 3.709 3.960 0.005 0.000 0.218 76 G HA3 -0.254 3.709 3.960 0.005 0.000 0.218 76 G C 1.455 176.412 174.900 0.096 0.000 1.154 76 G CA 0.947 46.137 45.100 0.150 0.000 0.767 76 G HN 0.581 nan 8.290 nan 0.000 0.552 77 E N 0.027 120.262 120.200 0.059 0.000 2.118 77 E HA -0.082 4.271 4.350 0.005 0.000 0.195 77 E C 2.593 179.168 176.600 -0.042 0.000 0.992 77 E CA 0.652 57.072 56.400 0.034 0.000 0.804 77 E CB -0.186 29.515 29.700 0.001 0.000 0.741 77 E HN 0.428 nan 8.360 nan 0.000 0.458 78 L N 0.383 121.530 121.223 -0.127 0.000 2.044 78 L HA -0.147 4.196 4.340 0.005 0.000 0.205 78 L C 2.529 179.259 176.870 -0.234 0.000 1.075 78 L CA 0.608 55.339 54.840 -0.181 0.000 0.747 78 L CB -0.388 41.529 42.059 -0.238 0.000 0.903 78 L HN 0.018 nan 8.230 nan 0.000 0.435 79 V N -0.998 118.701 119.914 -0.358 0.000 2.332 79 V HA -0.297 3.826 4.120 0.005 0.000 0.248 79 V C 1.773 177.566 176.094 -0.501 0.000 1.055 79 V CA 1.798 63.780 62.300 -0.530 0.000 1.038 79 V CB -0.608 30.731 31.823 -0.806 0.000 0.651 79 V HN 0.377 nan 8.190 nan 0.000 0.450 80 Y N -0.002 120.277 120.300 -0.035 0.000 2.468 80 Y HA 0.483 5.036 4.550 0.005 0.000 0.268 80 Y C 1.786 177.671 175.900 -0.025 0.000 1.177 80 Y CA 0.108 58.200 58.100 -0.014 0.000 1.265 80 Y CB -0.051 38.414 38.460 0.008 0.000 1.103 80 Y HN 0.294 nan 8.280 nan 0.000 0.522 81 G N 0.054 108.872 108.800 0.029 0.000 2.132 81 G HA2 -0.266 3.697 3.960 0.005 0.000 0.234 81 G HA3 -0.266 3.697 3.960 0.005 0.000 0.234 81 G C 1.201 176.107 174.900 0.011 0.000 0.989 81 G CA 0.255 45.359 45.100 0.006 0.000 0.676 81 G HN 0.209 nan 8.290 nan 0.000 0.522 82 K N -0.240 120.174 120.400 0.024 0.000 2.393 82 K HA 0.596 4.919 4.320 0.005 0.000 0.193 82 K C 1.023 177.616 176.600 -0.012 0.000 1.026 82 K CA 1.069 57.365 56.287 0.015 0.000 1.064 82 K CB 0.676 33.198 32.500 0.036 0.000 0.833 82 K HN 1.164 nan 8.250 nan 0.000 0.521 83 A N 0.470 123.269 122.820 -0.035 0.000 2.572 83 A HA 0.452 4.775 4.320 0.005 0.000 0.295 83 A C -0.533 177.002 177.584 -0.082 0.000 1.072 83 A CA -0.621 51.384 52.037 -0.055 0.000 0.691 83 A CB 1.167 20.131 19.000 -0.060 0.000 1.291 83 A HN -0.082 nan 8.150 nan 0.000 0.404 84 D N -0.014 120.328 120.400 -0.096 0.000 2.327 84 D HA 0.226 4.868 4.640 0.005 0.000 0.205 84 D C 0.091 176.300 176.300 -0.152 0.000 0.989 84 D CA 1.196 55.118 54.000 -0.129 0.000 0.873 84 D CB 0.763 41.470 40.800 -0.155 0.000 0.955 84 D HN 0.486 nan 8.370 nan 0.000 0.515 85 I N -0.415 120.073 120.570 -0.135 0.000 2.828 85 I HA 0.418 4.591 4.170 0.005 0.000 0.295 85 I C -2.067 173.989 176.117 -0.101 0.000 1.459 85 I CA -0.806 60.416 61.300 -0.131 0.000 1.015 85 I CB 2.038 39.951 38.000 -0.145 0.000 1.345 85 I HN -0.198 nan 8.210 nan 0.000 0.449 86 A N 7.788 130.551 122.820 -0.096 0.000 2.304 86 A HA 0.798 5.121 4.320 0.005 0.000 0.314 86 A C -1.056 176.511 177.584 -0.028 0.000 1.187 86 A CA -0.419 51.576 52.037 -0.070 0.000 0.810 86 A CB 0.654 19.605 19.000 -0.082 0.000 1.183 86 A HN 0.545 nan 8.150 nan 0.000 0.487 87 I N 2.575 123.124 120.570 -0.034 0.000 2.464 87 I HA 0.604 4.777 4.170 0.005 0.000 0.277 87 I C 0.198 176.298 176.117 -0.028 0.000 1.040 87 I CA 0.019 61.299 61.300 -0.034 0.000 1.153 87 I CB 1.184 39.134 38.000 -0.083 0.000 1.274 87 I HN 0.779 nan 8.210 nan 0.000 0.469 88 A N 7.582 130.423 122.820 0.036 0.000 2.586 88 A HA 0.710 5.033 4.320 0.005 0.000 0.290 88 A C -2.818 174.733 177.584 -0.054 0.000 1.086 88 A CA -0.986 51.033 52.037 -0.030 0.000 0.665 88 A CB 1.483 20.440 19.000 -0.072 0.000 1.279 88 A HN 0.348 nan 8.150 nan 0.000 0.423 89 P HA 0.276 nan 4.420 nan 0.000 0.230 89 P C -0.809 176.000 177.300 -0.818 0.000 1.791 89 P CA 0.179 62.507 63.100 -1.287 0.000 1.020 89 P CB -0.368 30.220 31.700 -1.854 0.000 1.977 90 L N 2.154 123.237 121.223 -0.234 0.000 2.257 90 L HA 0.354 4.697 4.340 0.005 0.000 0.290 90 L C 0.042 177.036 176.870 0.207 0.000 1.044 90 L CA 0.089 55.006 54.840 0.129 0.000 0.810 90 L CB 0.963 43.194 42.059 0.287 0.000 1.193 90 L HN -0.046 nan 8.230 nan 0.000 0.425 91 T N 6.244 120.885 114.554 0.145 0.000 2.884 91 T HA 0.389 4.741 4.350 0.005 0.000 0.298 91 T C 0.507 175.020 174.700 -0.312 0.000 0.998 91 T CA -0.099 62.014 62.100 0.021 0.000 1.124 91 T CB 0.214 69.072 68.868 -0.016 0.000 0.931 91 T HN 0.413 nan 8.240 nan 0.000 0.531 92 I N 4.300 124.498 120.570 -0.620 0.000 2.505 92 I HA 0.206 4.379 4.170 0.005 0.000 0.287 92 I C 1.062 176.877 176.117 -0.503 0.000 1.104 92 I CA 0.077 60.726 61.300 -1.085 0.000 1.387 92 I CB 0.045 37.562 38.000 -0.804 0.000 1.404 92 I HN 0.705 nan 8.210 nan 0.000 0.528 93 T N 2.920 117.261 114.554 -0.354 0.000 2.903 93 T HA 0.317 4.670 4.350 0.005 0.000 0.299 93 T C 0.404 175.100 174.700 -0.007 0.000 1.093 93 T CA -0.900 61.137 62.100 -0.104 0.000 1.002 93 T CB 1.830 70.695 68.868 -0.005 0.000 1.127 93 T HN 0.381 nan 8.240 nan 0.000 0.488 94 L N 2.858 124.086 121.223 0.007 0.000 2.046 94 L HA 0.053 4.396 4.340 0.005 0.000 0.208 94 L C 2.507 179.430 176.870 0.089 0.000 1.077 94 L CA 1.952 56.814 54.840 0.037 0.000 0.747 94 L CB -0.746 41.324 42.059 0.017 0.000 0.896 94 L HN 0.724 nan 8.230 nan 0.000 0.432 95 V N -0.341 119.647 119.914 0.123 0.000 2.427 95 V HA -0.268 3.854 4.120 0.005 0.000 0.248 95 V C 2.734 178.997 176.094 0.281 0.000 1.051 95 V CA 1.906 64.331 62.300 0.208 0.000 1.048 95 V CB -0.349 31.608 31.823 0.223 0.000 0.666 95 V HN 0.565 nan 8.190 nan 0.000 0.456 96 R N -0.342 120.304 120.500 0.243 0.000 2.096 96 R HA -0.096 4.247 4.340 0.005 0.000 0.235 96 R C 2.259 178.586 176.300 0.044 0.000 1.127 96 R CA 1.536 57.684 56.100 0.080 0.000 0.968 96 R CB -0.311 30.140 30.300 0.252 0.000 0.861 96 R HN 0.546 nan 8.270 nan 0.000 0.440 97 E N 0.901 121.201 120.200 0.167 0.000 2.265 97 E HA -0.199 4.154 4.350 0.005 0.000 0.196 97 E C 1.591 178.208 176.600 0.030 0.000 0.996 97 E CA 0.925 57.399 56.400 0.122 0.000 0.832 97 E CB 0.062 29.844 29.700 0.137 0.000 0.756 97 E HN 0.488 nan 8.360 nan 0.000 0.491 98 E N 0.095 120.320 120.200 0.042 0.000 2.118 98 E HA -0.164 4.189 4.350 0.005 0.000 0.195 98 E C 2.089 178.668 176.600 -0.036 0.000 0.992 98 E CA 1.773 58.194 56.400 0.035 0.000 0.804 98 E CB 0.082 29.847 29.700 0.109 0.000 0.741 98 E HN 0.244 nan 8.360 nan 0.000 0.458 99 V N -1.837 117.989 119.914 -0.145 0.000 3.604 99 V HA 0.282 4.405 4.120 0.005 0.000 0.277 99 V C 0.700 176.600 176.094 -0.323 0.000 1.399 99 V CA -0.359 61.785 62.300 -0.259 0.000 1.034 99 V CB -0.276 31.280 31.823 -0.445 0.000 0.824 99 V HN 0.161 nan 8.190 nan 0.000 0.439 100 I N -2.868 117.509 120.570 -0.321 0.000 3.174 100 I HA 0.744 4.917 4.170 0.005 0.000 0.313 100 I C -1.622 174.329 176.117 -0.276 0.000 1.155 100 I CA -0.814 60.277 61.300 -0.347 0.000 0.977 100 I CB 2.275 39.971 38.000 -0.507 0.000 1.248 100 I HN -0.206 nan 8.210 nan 0.000 0.453 101 D N 2.143 122.377 120.400 -0.277 0.000 2.163 101 D HA 0.515 5.158 4.640 0.005 0.000 0.248 101 D C -1.274 174.869 176.300 -0.262 0.000 1.035 101 D CA 0.232 54.132 54.000 -0.166 0.000 0.872 101 D CB 1.955 42.697 40.800 -0.096 0.000 1.183 101 D HN 0.287 nan 8.370 nan 0.000 0.445 102 F N 0.597 120.532 119.950 -0.026 0.000 2.480 102 F HA 0.210 4.740 4.527 0.005 0.000 0.329 102 F C 1.259 177.070 175.800 0.017 0.000 1.091 102 F CA -0.794 57.206 58.000 0.001 0.000 0.972 102 F CB 1.463 40.463 39.000 -0.000 0.000 1.150 102 F HN 0.145 nan 8.300 nan 0.000 0.467 103 S N 2.088 117.935 115.700 0.246 0.000 2.596 103 S HA 0.278 4.751 4.470 0.005 0.000 0.260 103 S C -0.075 174.625 174.600 0.168 0.000 1.336 103 S CA -0.904 57.404 58.200 0.180 0.000 0.993 103 S CB 0.387 63.700 63.200 0.188 0.000 0.923 103 S HN 0.585 nan 8.310 nan 0.000 0.567 104 K N 1.776 122.244 120.400 0.114 0.000 2.440 104 K HA 0.163 4.486 4.320 0.005 0.000 0.270 104 K C -2.220 174.435 176.600 0.092 0.000 0.980 104 K CA -1.012 55.320 56.287 0.075 0.000 0.953 104 K CB -0.211 32.322 32.500 0.055 0.000 0.925 104 K HN 0.540 nan 8.250 nan 0.000 0.497 105 P HA -0.043 nan 4.420 nan 0.000 0.271 105 P C -0.318 176.991 177.300 0.014 0.000 1.216 105 P CA 0.061 63.119 63.100 -0.071 0.000 0.776 105 P CB 0.299 31.897 31.700 -0.171 0.000 0.881 106 F N 0.696 120.706 119.950 0.100 0.000 2.721 106 F HA 0.517 5.047 4.527 0.005 0.000 0.301 106 F C 0.520 176.397 175.800 0.128 0.000 1.096 106 F CA -0.408 57.672 58.000 0.133 0.000 1.308 106 F CB 0.230 39.352 39.000 0.203 0.000 1.086 106 F HN 0.124 nan 8.300 nan 0.000 0.587 107 M N 0.506 119.921 119.600 -0.307 0.000 2.414 107 M HA 0.459 4.942 4.480 0.005 0.000 0.287 107 M C -1.557 174.485 176.300 -0.431 0.000 1.181 107 M CA -0.314 54.841 55.300 -0.242 0.000 0.933 107 M CB 2.093 34.620 32.600 -0.121 0.000 1.732 107 M HN -0.094 nan 8.290 nan 0.000 0.486 108 S N 4.797 120.291 115.700 -0.343 0.000 2.617 108 S HA 0.903 5.376 4.470 0.005 0.000 0.283 108 S C -1.047 173.297 174.600 -0.427 0.000 1.189 108 S CA -0.820 57.159 58.200 -0.369 0.000 1.036 108 S CB 1.545 64.604 63.200 -0.235 0.000 1.014 108 S HN 0.606 nan 8.310 nan 0.000 0.522 109 L N -0.980 119.981 121.223 -0.436 0.000 2.838 109 L HA 1.000 5.343 4.340 0.005 0.000 0.266 109 L C -0.601 176.091 176.870 -0.296 0.000 1.040 109 L CA -0.631 53.989 54.840 -0.366 0.000 0.906 109 L CB 1.073 42.846 42.059 -0.477 0.000 1.501 109 L HN 0.794 nan 8.230 nan 0.000 0.407 110 G N 0.385 109.044 108.800 -0.234 0.000 2.690 110 G HA2 0.628 4.591 3.960 0.005 0.000 0.293 110 G HA3 0.628 4.591 3.960 0.005 0.000 0.293 110 G C -1.028 173.725 174.900 -0.244 0.000 1.399 110 G CA -0.880 44.069 45.100 -0.252 0.000 0.890 110 G HN 0.685 nan 8.290 nan 0.000 0.485 111 I N 1.572 121.932 120.570 -0.349 0.000 2.710 111 I HA 0.275 4.448 4.170 0.005 0.000 0.286 111 I C 0.944 176.932 176.117 -0.215 0.000 1.181 111 I CA 0.618 61.722 61.300 -0.326 0.000 1.430 111 I CB 0.897 38.563 38.000 -0.557 0.000 1.367 111 I HN 0.599 nan 8.210 nan 0.000 0.577 112 S N 6.157 121.778 115.700 -0.131 0.000 2.685 112 S HA 0.709 5.182 4.470 0.005 0.000 0.282 112 S C -0.806 173.762 174.600 -0.054 0.000 1.159 112 S CA -1.001 57.154 58.200 -0.074 0.000 0.833 112 S CB 1.680 64.858 63.200 -0.037 0.000 1.151 112 S HN 0.396 nan 8.310 nan 0.000 0.485 113 I N 1.556 122.109 120.570 -0.029 0.000 2.378 113 I HA 0.406 4.579 4.170 0.005 0.000 0.291 113 I C -0.332 175.794 176.117 0.016 0.000 0.992 113 I CA -0.533 60.751 61.300 -0.025 0.000 1.154 113 I CB 1.752 39.730 38.000 -0.037 0.000 1.315 113 I HN 0.664 nan 8.210 nan 0.000 0.448 114 M N 8.561 128.189 119.600 0.047 0.000 2.205 114 M HA 0.597 5.080 4.480 0.005 0.000 0.344 114 M C -1.075 175.277 176.300 0.087 0.000 1.085 114 M CA -0.514 54.846 55.300 0.100 0.000 1.001 114 M CB 1.149 33.864 32.600 0.192 0.000 1.626 114 M HN 0.596 nan 8.290 nan 0.000 0.442 115 I N 1.242 121.853 120.570 0.069 0.000 2.797 115 I HA 0.574 4.747 4.170 0.005 0.000 0.307 115 I C -0.706 175.453 176.117 0.071 0.000 1.033 115 I CA -1.117 60.219 61.300 0.060 0.000 1.071 115 I CB 1.719 39.739 38.000 0.033 0.000 1.255 115 I HN 0.702 nan 8.210 nan 0.000 0.445 116 K N 3.369 123.812 120.400 0.073 0.000 2.401 116 K HA 0.184 4.507 4.320 0.005 0.000 0.278 116 K C -0.337 176.291 176.600 0.046 0.000 1.018 116 K CA -0.293 56.031 56.287 0.062 0.000 0.981 116 K CB 0.637 33.176 32.500 0.065 0.000 0.933 116 K HN 0.596 nan 8.250 nan 0.000 0.477 117 K N 2.021 122.445 120.400 0.039 0.000 2.511 117 K HA -0.048 4.275 4.320 0.005 0.000 0.280 117 K C 0.790 177.407 176.600 0.028 0.000 1.008 117 K CA 1.164 57.470 56.287 0.031 0.000 1.050 117 K CB 0.333 32.850 32.500 0.028 0.000 0.889 117 K HN 0.974 nan 8.250 nan 0.000 0.484 118 G N 2.178 110.992 108.800 0.023 0.000 2.238 118 G HA2 -0.236 3.727 3.960 0.005 0.000 0.217 118 G HA3 -0.236 3.727 3.960 0.005 0.000 0.217 118 G C 0.214 175.125 174.900 0.019 0.000 0.996 118 G CA -0.170 44.942 45.100 0.020 0.000 0.632 118 G HN 0.575 nan 8.290 nan 0.000 0.503 119 T N 4.329 118.897 114.554 0.023 0.000 2.867 119 T HA 0.438 4.791 4.350 0.005 0.000 0.297 119 T C -1.656 173.051 174.700 0.011 0.000 0.989 119 T CA 0.329 62.441 62.100 0.020 0.000 1.159 119 T CB 1.510 70.393 68.868 0.025 0.000 0.928 119 T HN 0.237 nan 8.240 nan 0.000 0.538 120 P HA 0.301 nan 4.420 nan 0.000 0.230 120 P C -0.909 176.387 177.300 -0.007 0.000 1.791 120 P CA -0.097 63.004 63.100 0.002 0.000 1.020 120 P CB -0.242 31.459 31.700 0.002 0.000 1.977 121 I N 1.465 122.030 120.570 -0.010 0.000 2.571 121 I HA 0.206 4.379 4.170 0.005 0.000 0.289 121 I C 0.844 176.951 176.117 -0.017 0.000 1.115 121 I CA -0.510 60.776 61.300 -0.023 0.000 1.045 121 I CB 2.451 40.427 38.000 -0.039 0.000 1.238 121 I HN 0.080 nan 8.210 nan 0.000 0.424 122 E N 2.890 123.080 120.200 -0.018 0.000 2.539 122 E HA 0.144 4.497 4.350 0.005 0.000 0.215 122 E C -0.014 176.581 176.600 -0.009 0.000 0.965 122 E CA 0.074 56.468 56.400 -0.009 0.000 1.019 122 E CB 1.098 30.795 29.700 -0.005 0.000 1.059 122 E HN 0.683 nan 8.360 nan 0.000 0.496 123 S N -1.408 114.282 115.700 -0.018 0.000 2.587 123 S HA 0.550 5.023 4.470 0.005 0.000 0.269 123 S C 0.604 175.194 174.600 -0.017 0.000 1.154 123 S CA -0.353 57.845 58.200 -0.003 0.000 0.824 123 S CB 1.252 64.459 63.200 0.011 0.000 1.118 123 S HN -0.034 nan 8.310 nan 0.000 0.462 124 A N 0.862 123.704 122.820 0.036 0.000 1.908 124 A HA -0.076 4.247 4.320 0.005 0.000 0.218 124 A C 1.941 179.546 177.584 0.036 0.000 1.181 124 A CA 2.079 54.154 52.037 0.064 0.000 0.627 124 A CB -1.277 17.899 19.000 0.293 0.000 0.818 124 A HN 0.995 nan 8.150 nan 0.000 0.445 125 E N -0.234 119.995 120.200 0.049 0.000 2.085 125 E HA -0.259 4.094 4.350 0.005 0.000 0.194 125 E C 1.377 177.965 176.600 -0.021 0.000 0.994 125 E CA 1.449 57.858 56.400 0.014 0.000 0.801 125 E CB -0.141 29.562 29.700 0.005 0.000 0.743 125 E HN 0.539 nan 8.360 nan 0.000 0.453 126 D N 0.423 120.803 120.400 -0.034 0.000 2.106 126 D HA -0.191 4.452 4.640 0.005 0.000 0.191 126 D C 2.085 178.331 176.300 -0.091 0.000 0.997 126 D CA 1.030 55.000 54.000 -0.050 0.000 0.834 126 D CB -0.314 40.459 40.800 -0.046 0.000 0.956 126 D HN 0.250 nan 8.370 nan 0.000 0.448 127 L N 0.867 121.985 121.223 -0.174 0.000 2.042 127 L HA -0.198 4.145 4.340 0.005 0.000 0.210 127 L C 2.559 179.298 176.870 -0.219 0.000 1.076 127 L CA 1.531 56.168 54.840 -0.338 0.000 0.749 127 L CB -0.610 40.970 42.059 -0.799 0.000 0.893 127 L HN 0.089 nan 8.230 nan 0.000 0.432 128 S N -0.629 114.996 115.700 -0.125 0.000 2.419 128 S HA -0.177 4.296 4.470 0.005 0.000 0.233 128 S C 1.747 176.355 174.600 0.013 0.000 1.016 128 S CA 0.872 59.080 58.200 0.012 0.000 0.974 128 S CB -0.264 62.974 63.200 0.064 0.000 0.786 128 S HN 0.392 nan 8.310 nan 0.000 0.492 129 K N 0.918 121.309 120.400 -0.014 0.000 2.417 129 K HA 0.157 4.480 4.320 0.005 0.000 0.196 129 K C 0.179 176.769 176.600 -0.017 0.000 1.023 129 K CA 0.008 56.289 56.287 -0.010 0.000 1.122 129 K CB 0.235 32.728 32.500 -0.012 0.000 0.850 129 K HN 0.720 nan 8.250 nan 0.000 0.521 130 Q N -1.911 117.873 119.800 -0.027 0.000 2.553 130 Q HA 0.254 4.597 4.340 0.005 0.000 0.293 130 Q C 0.183 176.147 176.000 -0.060 0.000 1.038 130 Q CA -0.873 54.910 55.803 -0.032 0.000 0.777 130 Q CB 1.127 29.850 28.738 -0.025 0.000 1.487 130 Q HN -0.036 nan 8.270 nan 0.000 0.426 131 T N -4.236 110.282 114.554 -0.060 0.000 3.016 131 T HA 0.169 4.522 4.350 0.005 0.000 0.271 131 T C 0.950 175.617 174.700 -0.054 0.000 0.968 131 T CA 0.442 62.484 62.100 -0.098 0.000 0.891 131 T CB 0.183 69.013 68.868 -0.063 0.000 1.149 131 T HN 0.539 nan 8.240 nan 0.000 0.524 132 E N 1.994 122.181 120.200 -0.021 0.000 2.106 132 E HA 0.121 4.474 4.350 0.005 0.000 0.192 132 E C 0.217 176.830 176.600 0.021 0.000 0.984 132 E CA 0.693 57.095 56.400 0.003 0.000 0.806 132 E CB -0.299 29.405 29.700 0.006 0.000 0.750 132 E HN 0.697 nan 8.360 nan 0.000 0.458 133 I N 1.447 122.032 120.570 0.026 0.000 2.312 133 I HA 0.359 4.532 4.170 0.005 0.000 0.290 133 I C 0.047 176.223 176.117 0.097 0.000 1.008 133 I CA -0.847 60.492 61.300 0.065 0.000 1.226 133 I CB 1.430 39.462 38.000 0.053 0.000 1.371 133 I HN 0.059 nan 8.210 nan 0.000 0.468 134 A N 6.936 129.830 122.820 0.124 0.000 2.313 134 A HA 0.689 5.012 4.320 0.005 0.000 0.261 134 A C -0.886 176.755 177.584 0.095 0.000 1.090 134 A CA 0.067 52.184 52.037 0.133 0.000 0.807 134 A CB 0.401 19.559 19.000 0.263 0.000 1.055 134 A HN 0.724 nan 8.150 nan 0.000 0.492 135 Y N -2.536 117.773 120.300 0.015 0.000 2.558 135 Y HA 0.712 5.265 4.550 0.005 0.000 0.333 135 Y C -0.086 175.751 175.900 -0.105 0.000 1.125 135 Y CA -0.522 57.404 58.100 -0.290 0.000 1.039 135 Y CB 0.621 38.949 38.460 -0.220 0.000 1.331 135 Y HN 1.162 nan 8.280 nan 0.000 0.456 136 G N 0.219 109.010 108.800 -0.015 0.000 2.682 136 G HA2 0.699 4.662 3.960 0.005 0.000 0.303 136 G HA3 0.699 4.662 3.960 0.005 0.000 0.303 136 G C -1.574 173.462 174.900 0.227 0.000 1.341 136 G CA -0.690 44.447 45.100 0.062 0.000 0.784 136 G HN 0.821 nan 8.290 nan 0.000 0.497 137 T N -0.699 114.091 114.554 0.394 0.000 2.812 137 T HA 0.551 4.904 4.350 0.005 0.000 0.294 137 T C -1.013 174.054 174.700 0.612 0.000 1.159 137 T CA -0.588 61.743 62.100 0.385 0.000 1.008 137 T CB 1.777 70.859 68.868 0.357 0.000 1.289 137 T HN 0.655 nan 8.240 nan 0.000 0.514 138 L N 2.152 123.643 121.223 0.448 0.000 2.416 138 L HA 0.340 4.683 4.340 0.005 0.000 0.272 138 L C -0.260 176.786 176.870 0.293 0.000 1.161 138 L CA 0.022 55.107 54.840 0.408 0.000 0.845 138 L CB -0.018 42.230 42.059 0.316 0.000 1.119 138 L HN 0.474 nan 8.230 nan 0.000 0.464 139 D N 2.732 123.277 120.400 0.241 0.000 2.399 139 D HA 0.148 4.791 4.640 0.005 0.000 0.241 139 D C 0.582 176.956 176.300 0.123 0.000 1.133 139 D CA 0.716 54.779 54.000 0.105 0.000 0.890 139 D CB 1.000 41.854 40.800 0.090 0.000 1.201 139 D HN 0.717 nan 8.370 nan 0.000 0.432 140 S N -0.524 115.219 115.700 0.073 0.000 3.586 140 S HA -0.095 4.378 4.470 0.005 0.000 0.309 140 S C 0.444 175.142 174.600 0.163 0.000 1.195 140 S CA 0.711 58.974 58.200 0.105 0.000 0.895 140 S CB -1.378 61.895 63.200 0.122 0.000 0.983 140 S HN 0.767 nan 8.310 nan 0.000 0.563 141 G N 0.634 109.508 108.800 0.123 0.000 2.816 141 G HA2 0.648 4.611 3.960 0.005 0.000 0.288 141 G HA3 0.648 4.611 3.960 0.005 0.000 0.288 141 G C 0.639 175.567 174.900 0.048 0.000 1.334 141 G CA 0.091 45.239 45.100 0.079 0.000 0.978 141 G HN 0.662 nan 8.290 nan 0.000 0.493 142 S N -1.277 114.422 115.700 -0.002 0.000 2.428 142 S HA -0.087 4.386 4.470 0.005 0.000 0.230 142 S C 2.025 176.638 174.600 0.022 0.000 1.014 142 S CA 1.903 60.108 58.200 0.009 0.000 0.957 142 S CB -0.424 62.761 63.200 -0.026 0.000 0.784 142 S HN 0.450 nan 8.310 nan 0.000 0.499 143 T N 2.327 116.890 114.554 0.015 0.000 2.708 143 T HA -0.044 4.309 4.350 0.005 0.000 0.266 143 T C 1.744 176.612 174.700 0.281 0.000 1.037 143 T CA 1.626 63.778 62.100 0.086 0.000 1.146 143 T CB -0.304 68.601 68.868 0.062 0.000 0.865 143 T HN 0.537 nan 8.240 nan 0.000 0.435 144 K N 0.720 121.256 120.400 0.227 0.000 2.057 144 K HA -0.172 4.151 4.320 0.005 0.000 0.207 144 K C 2.358 178.975 176.600 0.029 0.000 1.049 144 K CA 1.484 57.913 56.287 0.236 0.000 0.931 144 K CB -0.055 32.516 32.500 0.118 0.000 0.714 144 K HN 0.116 nan 8.250 nan 0.000 0.440 145 E N 0.176 120.369 120.200 -0.011 0.000 2.106 145 E HA -0.179 4.174 4.350 0.005 0.000 0.192 145 E C 1.607 178.125 176.600 -0.136 0.000 0.984 145 E CA 1.080 57.412 56.400 -0.113 0.000 0.806 145 E CB -0.356 29.315 29.700 -0.048 0.000 0.750 145 E HN 0.374 nan 8.360 nan 0.000 0.458 146 F N -0.220 119.608 119.950 -0.204 0.000 2.065 146 F HA -0.222 4.308 4.527 0.005 0.000 0.298 146 F C 1.703 177.272 175.800 -0.384 0.000 1.112 146 F CA 1.738 59.551 58.000 -0.312 0.000 1.212 146 F CB -0.438 38.315 39.000 -0.412 0.000 0.975 146 F HN 0.055 nan 8.300 nan 0.000 0.476 147 F N 0.506 120.396 119.950 -0.100 0.000 2.234 147 F HA -0.068 4.461 4.527 0.005 0.000 0.299 147 F C 2.673 178.071 175.800 -0.670 0.000 1.087 147 F CA 1.651 59.550 58.000 -0.169 0.000 1.340 147 F CB -0.767 38.386 39.000 0.254 0.000 1.031 147 F HN -0.089 nan 8.300 nan 0.000 0.500 148 R N 1.043 120.940 120.500 -1.005 0.000 2.092 148 R HA -0.171 4.172 4.340 0.005 0.000 0.231 148 R C 2.037 177.907 176.300 -0.716 0.000 1.119 148 R CA 1.753 56.915 56.100 -1.562 0.000 0.970 148 R CB -0.035 29.581 30.300 -1.140 0.000 0.864 148 R HN 0.264 nan 8.270 nan 0.000 0.440 149 R N -0.555 119.654 120.500 -0.485 0.000 2.308 149 R HA 0.209 4.552 4.340 0.005 0.000 0.202 149 R C 0.672 176.793 176.300 -0.298 0.000 0.898 149 R CA 0.134 56.047 56.100 -0.313 0.000 1.046 149 R CB -0.173 29.983 30.300 -0.240 0.000 1.026 149 R HN -0.068 nan 8.270 nan 0.000 0.512 150 S N 0.785 116.238 115.700 -0.411 0.000 2.560 150 S HA 0.067 4.540 4.470 0.005 0.000 0.284 150 S C 0.527 175.044 174.600 -0.137 0.000 1.327 150 S CA -0.402 57.579 58.200 -0.365 0.000 1.055 150 S CB 0.564 63.472 63.200 -0.486 0.000 0.868 150 S HN 0.333 nan 8.310 nan 0.000 0.506 151 K N 2.947 123.284 120.400 -0.105 0.000 2.323 151 K HA 0.150 4.473 4.320 0.005 0.000 0.197 151 K C 0.237 176.810 176.600 -0.044 0.000 1.043 151 K CA 0.101 56.356 56.287 -0.053 0.000 0.997 151 K CB -0.251 32.216 32.500 -0.055 0.000 0.807 151 K HN 0.528 nan 8.250 nan 0.000 0.497 152 I N 1.850 122.378 120.570 -0.070 0.000 2.752 152 I HA -0.143 4.030 4.170 0.005 0.000 0.289 152 I C 1.675 177.705 176.117 -0.145 0.000 1.197 152 I CA 0.121 61.317 61.300 -0.173 0.000 1.432 152 I CB 0.905 38.647 38.000 -0.431 0.000 1.359 152 I HN 0.122 nan 8.210 nan 0.000 0.571 153 A N 6.029 128.771 122.820 -0.131 0.000 1.892 153 A HA -0.173 4.150 4.320 0.005 0.000 0.218 153 A C 2.193 179.755 177.584 -0.037 0.000 1.188 153 A CA 2.275 54.277 52.037 -0.059 0.000 0.631 153 A CB -0.874 18.093 19.000 -0.055 0.000 0.822 153 A HN 0.605 nan 8.150 nan 0.000 0.447 154 V N -0.927 118.896 119.914 -0.150 0.000 2.295 154 V HA -0.227 3.896 4.120 0.005 0.000 0.246 154 V C 2.370 178.585 176.094 0.202 0.000 1.049 154 V CA 2.099 64.369 62.300 -0.051 0.000 1.024 154 V CB -1.019 30.709 31.823 -0.159 0.000 0.648 154 V HN 0.559 nan 8.190 nan 0.000 0.447 155 F N 0.269 120.353 119.950 0.223 0.000 2.206 155 F HA -0.059 4.471 4.527 0.005 0.000 0.298 155 F C 2.372 178.415 175.800 0.404 0.000 1.090 155 F CA 0.923 59.155 58.000 0.386 0.000 1.323 155 F CB -1.169 37.953 39.000 0.203 0.000 1.028 155 F HN 0.238 nan 8.300 nan 0.000 0.492 156 D N 0.868 121.500 120.400 0.387 0.000 2.104 156 D HA -0.214 4.429 4.640 0.005 0.000 0.194 156 D C 2.164 178.673 176.300 0.348 0.000 0.994 156 D CA 1.291 55.489 54.000 0.330 0.000 0.830 156 D CB -0.040 40.864 40.800 0.174 0.000 0.959 156 D HN 0.233 nan 8.370 nan 0.000 0.452 157 K N -0.452 120.111 120.400 0.271 0.000 2.057 157 K HA -0.086 4.236 4.320 0.005 0.000 0.207 157 K C 2.484 179.280 176.600 0.325 0.000 1.049 157 K CA 1.070 57.500 56.287 0.239 0.000 0.931 157 K CB -0.038 32.561 32.500 0.165 0.000 0.714 157 K HN 0.135 nan 8.250 nan 0.000 0.440 158 M N -0.630 119.226 119.600 0.427 0.000 2.117 158 M HA -0.214 4.269 4.480 0.005 0.000 0.262 158 M C 2.051 178.637 176.300 0.477 0.000 1.065 158 M CA 1.606 57.218 55.300 0.520 0.000 1.114 158 M CB -0.449 32.458 32.600 0.512 0.000 1.361 158 M HN 0.424 nan 8.290 nan 0.000 0.408 159 W N 1.138 122.634 121.300 0.326 0.000 2.381 159 W HA -0.177 4.486 4.660 0.005 0.000 0.301 159 W C 1.681 178.305 176.519 0.175 0.000 1.205 159 W CA 1.759 59.260 57.345 0.258 0.000 1.285 159 W CB -0.312 29.326 29.460 0.296 0.000 1.133 159 W HN 0.173 nan 8.180 nan 0.000 0.521 160 T N 0.435 115.044 114.554 0.091 0.000 2.720 160 T HA -0.318 4.035 4.350 0.005 0.000 0.268 160 T C 1.337 175.967 174.700 -0.117 0.000 1.037 160 T CA 2.033 64.096 62.100 -0.063 0.000 1.144 160 T CB -0.935 67.981 68.868 0.080 0.000 0.864 160 T HN 0.394 nan 8.240 nan 0.000 0.444 161 Y N 1.500 121.733 120.300 -0.112 0.000 2.163 161 Y HA -0.032 4.521 4.550 0.005 0.000 0.288 161 Y C 2.279 177.997 175.900 -0.304 0.000 1.136 161 Y CA 1.190 59.185 58.100 -0.175 0.000 1.147 161 Y CB -0.466 37.910 38.460 -0.140 0.000 0.987 161 Y HN 0.087 nan 8.280 nan 0.000 0.509 162 M N 0.825 119.999 119.600 -0.710 0.000 2.117 162 M HA -0.187 4.296 4.480 0.005 0.000 0.262 162 M C 2.372 178.228 176.300 -0.739 0.000 1.065 162 M CA 2.226 56.974 55.300 -0.920 0.000 1.114 162 M CB -0.416 31.917 32.600 -0.445 0.000 1.361 162 M HN 0.367 nan 8.290 nan 0.000 0.408 163 R N -0.720 119.341 120.500 -0.732 0.000 2.152 163 R HA -0.037 4.306 4.340 0.005 0.000 0.232 163 R C 1.193 177.290 176.300 -0.337 0.000 1.117 163 R CA 1.652 57.395 56.100 -0.595 0.000 0.981 163 R CB -0.447 29.239 30.300 -1.024 0.000 0.870 163 R HN 0.130 nan 8.270 nan 0.000 0.451 164 S N -0.067 115.404 115.700 -0.381 0.000 2.559 164 S HA 0.356 4.829 4.470 0.005 0.000 0.226 164 S C 0.215 174.642 174.600 -0.289 0.000 1.000 164 S CA -0.144 57.901 58.200 -0.258 0.000 0.948 164 S CB 1.032 64.118 63.200 -0.190 0.000 0.870 164 S HN 0.519 nan 8.310 nan 0.000 0.497 165 A N 1.953 124.487 122.820 -0.477 0.000 2.462 165 A HA 0.488 4.811 4.320 0.005 0.000 0.243 165 A C 0.126 177.548 177.584 -0.269 0.000 1.076 165 A CA 0.087 51.833 52.037 -0.486 0.000 0.773 165 A CB 0.211 18.683 19.000 -0.880 0.000 1.010 165 A HN 0.402 nan 8.150 nan 0.000 0.493 166 E N 2.395 122.495 120.200 -0.166 0.000 2.278 166 E HA 0.499 4.852 4.350 0.005 0.000 0.272 166 E C -2.373 174.187 176.600 -0.066 0.000 0.890 166 E CA -1.445 54.894 56.400 -0.101 0.000 0.770 166 E CB 1.150 30.806 29.700 -0.073 0.000 1.212 166 E HN 0.713 nan 8.360 nan 0.000 0.415 167 P HA 0.051 nan 4.420 nan 0.000 0.271 167 P C -0.309 176.930 177.300 -0.101 0.000 1.233 167 P CA -0.497 62.563 63.100 -0.067 0.000 0.789 167 P CB 0.958 32.624 31.700 -0.057 0.000 0.951 168 S N -0.266 115.384 115.700 -0.083 0.000 2.558 168 S HA 0.018 4.491 4.470 0.005 0.000 0.293 168 S C 1.154 175.660 174.600 -0.156 0.000 1.292 168 S CA -0.209 57.932 58.200 -0.099 0.000 1.063 168 S CB -0.104 63.107 63.200 0.018 0.000 0.831 168 S HN 0.360 nan 8.310 nan 0.000 0.499 169 V N 3.319 123.034 119.914 -0.332 0.000 3.647 169 V HA 0.431 4.553 4.120 0.005 0.000 0.279 169 V C 0.184 176.156 176.094 -0.204 0.000 1.314 169 V CA -0.129 62.023 62.300 -0.247 0.000 1.125 169 V CB -1.049 30.568 31.823 -0.343 0.000 0.907 169 V HN 0.613 nan 8.190 nan 0.000 0.434 170 F N 1.799 121.808 119.950 0.098 0.000 2.371 170 F HA 0.685 5.215 4.527 0.005 0.000 0.329 170 F C 0.354 176.228 175.800 0.123 0.000 1.107 170 F CA -0.684 57.407 58.000 0.153 0.000 1.137 170 F CB 1.466 40.538 39.000 0.120 0.000 1.214 170 F HN 0.052 nan 8.300 nan 0.000 0.536 171 V N 0.433 120.568 119.914 0.368 0.000 2.960 171 V HA 0.659 4.782 4.120 0.005 0.000 0.315 171 V C 0.341 176.558 176.094 0.206 0.000 1.087 171 V CA -1.018 61.403 62.300 0.203 0.000 0.982 171 V CB 1.989 33.876 31.823 0.107 0.000 1.039 171 V HN 0.724 nan 8.190 nan 0.000 0.437 172 R N 1.595 122.173 120.500 0.131 0.000 2.173 172 R HA 0.262 4.605 4.340 0.005 0.000 0.208 172 R C 0.840 177.221 176.300 0.134 0.000 1.035 172 R CA 1.581 57.753 56.100 0.120 0.000 1.004 172 R CB -0.251 30.094 30.300 0.075 0.000 0.917 172 R HN 1.136 nan 8.270 nan 0.000 0.462 173 T N -5.299 109.331 114.554 0.127 0.000 2.864 173 T HA 0.276 4.629 4.350 0.005 0.000 0.299 173 T C 0.616 175.411 174.700 0.158 0.000 1.166 173 T CA -0.408 61.781 62.100 0.147 0.000 1.007 173 T CB 1.502 70.427 68.868 0.095 0.000 1.219 173 T HN -0.054 nan 8.240 nan 0.000 0.506 174 T N 1.280 115.964 114.554 0.217 0.000 2.720 174 T HA -0.041 4.312 4.350 0.005 0.000 0.268 174 T C 2.397 177.163 174.700 0.110 0.000 1.037 174 T CA 1.750 64.002 62.100 0.252 0.000 1.144 174 T CB -0.855 68.198 68.868 0.308 0.000 0.864 174 T HN 0.872 nan 8.240 nan 0.000 0.444 175 A N 1.367 124.243 122.820 0.093 0.000 1.940 175 A HA -0.184 4.139 4.320 0.005 0.000 0.219 175 A C 2.228 179.803 177.584 -0.015 0.000 1.176 175 A CA 1.981 54.048 52.037 0.051 0.000 0.631 175 A CB -0.630 18.404 19.000 0.057 0.000 0.814 175 A HN 0.641 nan 8.150 nan 0.000 0.446 176 E N -0.479 119.702 120.200 -0.030 0.000 2.077 176 E HA -0.126 4.227 4.350 0.005 0.000 0.193 176 E C 2.095 178.581 176.600 -0.190 0.000 0.989 176 E CA 1.092 57.445 56.400 -0.078 0.000 0.800 176 E CB -0.448 29.226 29.700 -0.043 0.000 0.746 176 E HN 0.506 nan 8.360 nan 0.000 0.452 177 G N 0.693 109.283 108.800 -0.350 0.000 2.421 177 G HA2 -0.240 3.722 3.960 0.005 0.000 0.216 177 G HA3 -0.240 3.722 3.960 0.005 0.000 0.216 177 G C 1.669 176.278 174.900 -0.485 0.000 1.171 177 G CA 1.037 45.638 45.100 -0.831 0.000 0.775 177 G HN 0.239 nan 8.290 nan 0.000 0.543 178 V N 1.616 121.380 119.914 -0.249 0.000 2.295 178 V HA -0.138 3.985 4.120 0.005 0.000 0.246 178 V C 3.343 179.427 176.094 -0.018 0.000 1.049 178 V CA 2.044 64.327 62.300 -0.029 0.000 1.024 178 V CB -0.940 30.914 31.823 0.053 0.000 0.648 178 V HN 0.480 nan 8.190 nan 0.000 0.447 179 A N -0.085 122.708 122.820 -0.045 0.000 1.940 179 A HA -0.275 4.048 4.320 0.005 0.000 0.219 179 A C 2.400 179.954 177.584 -0.050 0.000 1.176 179 A CA 2.159 54.175 52.037 -0.035 0.000 0.631 179 A CB -0.578 18.399 19.000 -0.039 0.000 0.814 179 A HN 0.498 nan 8.150 nan 0.000 0.446 180 R N -0.482 119.954 120.500 -0.107 0.000 2.081 180 R HA -0.094 4.249 4.340 0.005 0.000 0.235 180 R C 1.953 178.253 176.300 0.000 0.000 1.131 180 R CA 1.723 57.724 56.100 -0.165 0.000 0.960 180 R CB -0.419 29.618 30.300 -0.438 0.000 0.856 180 R HN 0.304 nan 8.270 nan 0.000 0.436 181 V N 1.057 121.058 119.914 0.146 0.000 2.287 181 V HA -0.263 3.860 4.120 0.005 0.000 0.248 181 V C 2.358 178.522 176.094 0.116 0.000 1.053 181 V CA 2.069 64.504 62.300 0.225 0.000 1.027 181 V CB -0.531 31.418 31.823 0.210 0.000 0.646 181 V HN 0.392 nan 8.190 nan 0.000 0.447 182 R N 0.699 121.239 120.500 0.068 0.000 2.120 182 R HA -0.153 4.190 4.340 0.005 0.000 0.234 182 R C 2.069 178.389 176.300 0.033 0.000 1.123 182 R CA 1.581 57.708 56.100 0.045 0.000 0.975 182 R CB -0.221 30.096 30.300 0.029 0.000 0.866 182 R HN 0.668 nan 8.270 nan 0.000 0.446 183 K N -0.949 119.463 120.400 0.021 0.000 2.358 183 K HA 0.212 4.535 4.320 0.005 0.000 0.200 183 K C 0.513 177.121 176.600 0.013 0.000 1.030 183 K CA 0.188 56.480 56.287 0.009 0.000 1.097 183 K CB 0.903 33.397 32.500 -0.011 0.000 0.862 183 K HN -0.172 nan 8.250 nan 0.000 0.534 184 S N 1.469 117.191 115.700 0.036 0.000 2.614 184 S HA 0.142 4.615 4.470 0.005 0.000 0.230 184 S C -0.530 174.109 174.600 0.064 0.000 0.952 184 S CA -0.392 57.839 58.200 0.051 0.000 0.949 184 S CB 0.008 63.261 63.200 0.088 0.000 0.786 184 S HN 0.355 nan 8.310 nan 0.000 0.478 185 K N 0.570 121.001 120.400 0.052 0.000 3.160 185 K HA -0.192 4.131 4.320 0.005 0.000 0.280 185 K C 0.823 177.454 176.600 0.052 0.000 1.154 185 K CA 0.691 57.004 56.287 0.044 0.000 0.822 185 K CB -2.186 30.334 32.500 0.034 0.000 1.239 185 K HN 0.585 nan 8.250 nan 0.000 0.489 186 G N -0.741 108.100 108.800 0.070 0.000 2.159 186 G HA2 -0.354 3.609 3.960 0.005 0.000 0.256 186 G HA3 -0.354 3.609 3.960 0.005 0.000 0.256 186 G C 0.536 175.484 174.900 0.080 0.000 0.977 186 G CA 0.479 45.621 45.100 0.069 0.000 0.652 186 G HN 0.197 nan 8.290 nan 0.000 0.531 187 K N -0.823 119.639 120.400 0.103 0.000 2.387 187 K HA 0.283 4.606 4.320 0.005 0.000 0.198 187 K C -0.122 176.599 176.600 0.202 0.000 1.022 187 K CA -0.164 56.193 56.287 0.116 0.000 1.128 187 K CB 0.480 33.035 32.500 0.092 0.000 0.853 187 K HN 0.551 nan 8.250 nan 0.000 0.523 188 Y N 0.355 120.693 120.300 0.064 0.000 2.406 188 Y HA 0.495 5.048 4.550 0.005 0.000 0.340 188 Y C -1.308 174.664 175.900 0.120 0.000 0.975 188 Y CA -1.254 56.901 58.100 0.092 0.000 1.056 188 Y CB 1.615 40.113 38.460 0.063 0.000 1.210 188 Y HN -0.005 nan 8.280 nan 0.000 0.448 189 A N 4.723 127.328 122.820 -0.358 0.000 2.380 189 A HA 0.682 5.005 4.320 0.005 0.000 0.315 189 A C -2.454 174.904 177.584 -0.377 0.000 1.101 189 A CA -0.593 51.314 52.037 -0.218 0.000 0.771 189 A CB 1.051 19.993 19.000 -0.098 0.000 1.287 189 A HN 0.695 nan 8.150 nan 0.000 0.436 190 Y N 1.184 121.352 120.300 -0.219 0.000 2.376 190 Y HA 0.616 5.169 4.550 0.005 0.000 0.340 190 Y C -1.152 174.746 175.900 -0.003 0.000 0.965 190 Y CA -1.192 56.855 58.100 -0.090 0.000 1.078 190 Y CB 1.506 40.036 38.460 0.116 0.000 1.193 190 Y HN 0.555 nan 8.280 nan 0.000 0.452 191 L N 8.064 129.032 121.223 -0.426 0.000 2.257 191 L HA 0.590 4.933 4.340 0.005 0.000 0.290 191 L C -0.662 175.879 176.870 -0.549 0.000 1.044 191 L CA -0.361 54.283 54.840 -0.326 0.000 0.810 191 L CB 0.553 42.536 42.059 -0.126 0.000 1.193 191 L HN 0.673 nan 8.230 nan 0.000 0.425 192 L N -0.051 120.964 121.223 -0.347 0.000 2.600 192 L HA 0.630 4.973 4.340 0.005 0.000 0.257 192 L C -0.970 175.845 176.870 -0.093 0.000 1.048 192 L CA -1.080 53.607 54.840 -0.255 0.000 0.869 192 L CB 1.917 43.851 42.059 -0.209 0.000 1.482 192 L HN 0.322 nan 8.230 nan 0.000 0.408 193 E N 0.593 120.777 120.200 -0.027 0.000 2.373 193 E HA 0.116 4.469 4.350 0.005 0.000 0.267 193 E C 0.872 177.506 176.600 0.057 0.000 1.032 193 E CA 0.406 56.800 56.400 -0.010 0.000 0.889 193 E CB 1.418 31.140 29.700 0.036 0.000 0.984 193 E HN 0.754 nan 8.360 nan 0.000 0.425 194 S N 1.697 117.401 115.700 0.006 0.000 2.387 194 S HA -0.275 4.198 4.470 0.005 0.000 0.230 194 S C 1.968 176.659 174.600 0.152 0.000 1.035 194 S CA 1.902 60.130 58.200 0.047 0.000 1.014 194 S CB -0.923 62.266 63.200 -0.019 0.000 0.836 194 S HN 0.737 nan 8.310 nan 0.000 0.466 195 T N 0.642 115.303 114.554 0.177 0.000 2.665 195 T HA -0.120 4.233 4.350 0.005 0.000 0.268 195 T C 1.756 176.827 174.700 0.618 0.000 1.035 195 T CA 1.737 64.054 62.100 0.362 0.000 1.151 195 T CB -0.638 68.487 68.868 0.428 0.000 0.862 195 T HN 0.312 nan 8.240 nan 0.000 0.438 196 M N 1.712 121.598 119.600 0.477 0.000 2.200 196 M HA 0.105 4.588 4.480 0.005 0.000 0.265 196 M C 2.361 178.888 176.300 0.378 0.000 1.066 196 M CA 0.998 56.558 55.300 0.433 0.000 1.127 196 M CB -0.770 32.042 32.600 0.354 0.000 1.379 196 M HN 0.195 nan 8.290 nan 0.000 0.420 197 N N 0.484 119.360 118.700 0.294 0.000 2.084 197 N HA -0.168 4.575 4.740 0.005 0.000 0.190 197 N C 1.510 177.165 175.510 0.242 0.000 1.030 197 N CA 1.588 54.776 53.050 0.230 0.000 0.849 197 N CB -0.036 38.546 38.487 0.159 0.000 1.012 197 N HN 0.457 nan 8.380 nan 0.000 0.423 198 E N -1.278 119.107 120.200 0.308 0.000 2.150 198 E HA -0.181 4.172 4.350 0.005 0.000 0.193 198 E C 1.619 178.446 176.600 0.379 0.000 0.985 198 E CA 0.583 57.190 56.400 0.346 0.000 0.814 198 E CB -0.197 29.734 29.700 0.385 0.000 0.752 198 E HN 0.448 nan 8.360 nan 0.000 0.466 199 Y N 1.472 121.929 120.300 0.263 0.000 2.097 199 Y HA -0.247 4.307 4.550 0.005 0.000 0.282 199 Y C 1.938 177.818 175.900 -0.033 0.000 1.152 199 Y CA 1.434 59.468 58.100 -0.110 0.000 1.136 199 Y CB -0.097 38.106 38.460 -0.429 0.000 0.975 199 Y HN -0.034 nan 8.280 nan 0.000 0.498 200 I N 0.817 121.337 120.570 -0.084 0.000 2.394 200 I HA -0.246 3.927 4.170 0.005 0.000 0.251 200 I C 2.363 178.414 176.117 -0.110 0.000 1.136 200 I CA 1.653 62.853 61.300 -0.168 0.000 1.425 200 I CB -1.347 36.690 38.000 0.061 0.000 1.079 200 I HN 0.436 nan 8.210 nan 0.000 0.425 201 E N 0.777 120.976 120.200 -0.002 0.000 2.267 201 E HA -0.223 4.130 4.350 0.005 0.000 0.197 201 E C 1.068 177.667 176.600 -0.001 0.000 0.998 201 E CA 0.956 57.374 56.400 0.030 0.000 0.830 201 E CB 0.264 30.020 29.700 0.093 0.000 0.751 201 E HN 0.423 nan 8.360 nan 0.000 0.491 202 Q N 0.448 120.213 119.800 -0.059 0.000 2.189 202 Q HA 0.163 4.506 4.340 0.005 0.000 0.221 202 Q C -0.470 175.433 176.000 -0.161 0.000 0.848 202 Q CA 0.059 55.828 55.803 -0.057 0.000 1.007 202 Q CB 0.761 29.513 28.738 0.024 0.000 1.116 202 Q HN 0.034 nan 8.270 nan 0.000 0.481 203 R N 0.712 121.087 120.500 -0.208 0.000 2.589 203 R HA 0.406 4.749 4.340 0.005 0.000 0.293 203 R C 0.015 176.258 176.300 -0.094 0.000 0.963 203 R CA -0.679 55.299 56.100 -0.202 0.000 0.905 203 R CB 1.551 31.664 30.300 -0.310 0.000 1.144 203 R HN -0.001 nan 8.270 nan 0.000 0.459 204 K N 2.781 123.145 120.400 -0.061 0.000 2.414 204 K HA 0.042 4.364 4.320 0.005 0.000 0.272 204 K C -1.338 175.248 176.600 -0.023 0.000 0.993 204 K CA -0.859 55.411 56.287 -0.029 0.000 0.964 204 K CB 0.454 32.945 32.500 -0.016 0.000 0.925 204 K HN 0.301 nan 8.250 nan 0.000 0.487 205 P HA 0.089 nan 4.420 nan 0.000 0.255 205 P C -0.729 176.570 177.300 -0.001 0.000 1.357 205 P CA -0.040 63.059 63.100 -0.003 0.000 0.839 205 P CB -0.326 31.377 31.700 0.004 0.000 1.356 206 c N 0.843 119.438 118.600 -0.007 0.000 4.454 206 c HA -0.109 4.464 4.570 0.005 0.000 0.301 206 c C 1.064 175.161 174.090 0.012 0.000 1.366 206 c CA 0.924 57.253 56.329 0.000 0.000 2.016 206 c CB -3.051 39.461 42.510 0.003 0.000 1.253 206 c HN 0.512 nan 8.230 nan 0.000 0.770 207 D N -0.373 120.036 120.400 0.015 0.000 2.431 207 D HA 0.189 4.832 4.640 0.005 0.000 0.213 207 D C 0.526 176.846 176.300 0.035 0.000 1.130 207 D CA 0.815 54.829 54.000 0.024 0.000 0.834 207 D CB 0.076 40.889 40.800 0.023 0.000 0.985 207 D HN 0.707 nan 8.370 nan 0.000 0.504 208 T N -1.649 112.928 114.554 0.038 0.000 2.924 208 T HA 0.738 5.091 4.350 0.005 0.000 0.291 208 T C -0.030 174.702 174.700 0.053 0.000 1.045 208 T CA -0.929 61.203 62.100 0.053 0.000 1.015 208 T CB 2.312 71.221 68.868 0.069 0.000 1.103 208 T HN 0.222 nan 8.240 nan 0.000 0.496 209 M N -0.276 119.360 119.600 0.060 0.000 2.644 209 M HA 0.594 5.077 4.480 0.005 0.000 0.273 209 M C -1.257 175.082 176.300 0.064 0.000 1.253 209 M CA -1.172 54.164 55.300 0.060 0.000 0.852 209 M CB 2.289 34.917 32.600 0.048 0.000 1.708 209 M HN 0.663 nan 8.290 nan 0.000 0.471 210 K N 2.101 122.541 120.400 0.067 0.000 2.276 210 K HA 0.609 4.932 4.320 0.005 0.000 0.283 210 K C -1.101 175.522 176.600 0.037 0.000 1.044 210 K CA -0.560 55.762 56.287 0.058 0.000 0.944 210 K CB 1.016 33.557 32.500 0.068 0.000 1.012 210 K HN 0.682 nan 8.250 nan 0.000 0.472 211 V N 0.439 120.368 119.914 0.024 0.000 2.823 211 V HA 0.894 5.017 4.120 0.005 0.000 0.312 211 V C 0.029 176.126 176.094 0.006 0.000 1.072 211 V CA 0.042 62.350 62.300 0.013 0.000 0.937 211 V CB 0.838 32.666 31.823 0.008 0.000 1.013 211 V HN 1.094 nan 8.190 nan 0.000 0.430 212 G N 1.709 110.512 108.800 0.006 0.000 2.795 212 G HA2 0.379 4.342 3.960 0.005 0.000 0.664 212 G HA3 0.379 4.342 3.960 0.005 0.000 0.664 212 G C 0.128 175.030 174.900 0.003 0.000 1.381 212 G CA -0.096 45.008 45.100 0.006 0.000 0.853 212 G HN 2.139 nan 8.290 nan 0.000 0.545 213 G N -0.320 108.483 108.800 0.004 0.000 2.504 213 G HA2 0.535 4.497 3.960 0.005 0.000 0.288 213 G HA3 0.535 4.497 3.960 0.005 0.000 0.288 213 G C 0.129 175.017 174.900 -0.019 0.000 1.182 213 G CA -0.244 44.853 45.100 -0.006 0.000 0.894 213 G HN 0.828 nan 8.290 nan 0.000 0.521 214 N N -0.222 118.452 118.700 -0.043 0.000 2.454 214 N HA 0.044 4.787 4.740 0.005 0.000 0.254 214 N C 1.508 176.962 175.510 -0.093 0.000 1.228 214 N CA -0.288 52.709 53.050 -0.087 0.000 0.900 214 N CB 1.381 39.803 38.487 -0.109 0.000 1.089 214 N HN 0.331 nan 8.380 nan 0.000 0.449 215 L N -0.036 121.080 121.223 -0.178 0.000 2.418 215 L HA 0.027 4.370 4.340 0.005 0.000 0.218 215 L C 0.211 176.961 176.870 -0.200 0.000 1.125 215 L CA 0.659 55.385 54.840 -0.190 0.000 0.835 215 L CB -0.420 41.340 42.059 -0.497 0.000 0.953 215 L HN 0.614 nan 8.230 nan 0.000 0.454 216 D N -2.653 117.585 120.400 -0.270 0.000 2.665 216 D HA 0.231 4.874 4.640 0.005 0.000 0.287 216 D C -0.958 175.225 176.300 -0.194 0.000 1.266 216 D CA -0.575 53.297 54.000 -0.214 0.000 0.830 216 D CB 1.352 41.966 40.800 -0.310 0.000 1.356 216 D HN -0.292 nan 8.370 nan 0.000 0.437 217 S N -0.371 115.235 115.700 -0.156 0.000 2.718 217 S HA 0.551 5.024 4.470 0.005 0.000 0.294 217 S C -0.553 173.942 174.600 -0.176 0.000 1.157 217 S CA -0.874 57.232 58.200 -0.156 0.000 1.121 217 S CB 0.786 63.919 63.200 -0.112 0.000 1.015 217 S HN 0.347 nan 8.310 nan 0.000 0.479 218 K N 0.901 121.162 120.400 -0.232 0.000 2.263 218 K HA 0.865 5.188 4.320 0.005 0.000 0.249 218 K C -0.227 176.172 176.600 -0.336 0.000 1.076 218 K CA -1.253 54.877 56.287 -0.262 0.000 0.884 218 K CB 1.896 34.231 32.500 -0.275 0.000 1.394 218 K HN 0.568 nan 8.250 nan 0.000 0.476 219 G N 0.090 108.666 108.800 -0.374 0.000 2.690 219 G HA2 0.516 4.479 3.960 0.005 0.000 0.293 219 G HA3 0.516 4.479 3.960 0.005 0.000 0.293 219 G C -1.877 172.742 174.900 -0.468 0.000 1.399 219 G CA -0.451 44.372 45.100 -0.461 0.000 0.890 219 G HN 0.235 nan 8.290 nan 0.000 0.485 220 Y N -0.067 119.940 120.300 -0.489 0.000 2.308 220 Y HA 0.656 5.209 4.550 0.004 0.000 0.329 220 Y C 0.959 176.517 175.900 -0.569 0.000 1.111 220 Y CA -0.802 56.963 58.100 -0.559 0.000 1.179 220 Y CB 1.904 39.896 38.460 -0.780 0.000 1.201 220 Y HN 0.683 nan 8.280 nan 0.000 0.483 221 G N 2.447 111.299 108.800 0.086 0.000 2.533 221 G HA2 0.584 4.546 3.960 0.005 0.000 0.304 221 G HA3 0.584 4.546 3.960 0.005 0.000 0.304 221 G C -1.264 174.017 174.900 0.636 0.000 1.263 221 G CA -0.911 44.413 45.100 0.373 0.000 0.964 221 G HN 0.407 nan 8.290 nan 0.000 0.479 222 I N 1.341 122.230 120.570 0.531 0.000 2.471 222 I HA 0.389 4.562 4.170 0.005 0.000 0.286 222 I C 0.774 176.966 176.117 0.125 0.000 1.079 222 I CA -0.404 61.069 61.300 0.289 0.000 1.398 222 I CB 0.675 38.778 38.000 0.172 0.000 1.403 222 I HN 0.491 nan 8.210 nan 0.000 0.530 223 A N 5.895 128.685 122.820 -0.051 0.000 2.337 223 A HA 0.844 5.167 4.320 0.005 0.000 0.329 223 A C 0.099 177.537 177.584 -0.245 0.000 1.146 223 A CA -0.380 51.454 52.037 -0.338 0.000 0.800 223 A CB 1.140 19.745 19.000 -0.660 0.000 1.220 223 A HN 0.781 nan 8.150 nan 0.000 0.472 224 T N -0.131 114.266 114.554 -0.261 0.000 2.906 224 T HA 0.779 5.132 4.350 0.005 0.000 0.295 224 T C -3.172 171.393 174.700 -0.225 0.000 1.075 224 T CA -2.098 59.882 62.100 -0.199 0.000 1.005 224 T CB 1.565 70.349 68.868 -0.139 0.000 1.136 224 T HN 0.346 nan 8.240 nan 0.000 0.498 225 P HA 0.208 nan 4.420 nan 0.000 0.269 225 P C -0.390 176.817 177.300 -0.154 0.000 1.215 225 P CA -0.563 62.424 63.100 -0.188 0.000 0.780 225 P CB 0.362 31.970 31.700 -0.154 0.000 0.898 226 K N 1.451 121.762 120.400 -0.149 0.000 2.484 226 K HA 0.161 4.484 4.320 0.005 0.000 0.280 226 K C 1.481 178.031 176.600 -0.083 0.000 1.013 226 K CA 1.215 57.437 56.287 -0.108 0.000 1.029 226 K CB -0.922 31.520 32.500 -0.097 0.000 0.902 226 K HN 0.896 nan 8.250 nan 0.000 0.481 227 G N 1.630 110.391 108.800 -0.066 0.000 2.143 227 G HA2 -0.293 3.670 3.960 0.005 0.000 0.249 227 G HA3 -0.293 3.670 3.960 0.005 0.000 0.249 227 G C 0.246 175.114 174.900 -0.054 0.000 0.981 227 G CA 0.586 45.656 45.100 -0.051 0.000 0.665 227 G HN 0.644 nan 8.290 nan 0.000 0.528 228 S N 0.133 115.792 115.700 -0.068 0.000 2.531 228 S HA 0.521 4.994 4.470 0.005 0.000 0.279 228 S C 1.943 176.510 174.600 -0.055 0.000 1.305 228 S CA 0.764 58.921 58.200 -0.072 0.000 1.058 228 S CB 0.841 63.984 63.200 -0.095 0.000 0.899 228 S HN 0.813 nan 8.310 nan 0.000 0.493 229 S N 5.034 120.704 115.700 -0.049 0.000 2.387 229 S HA -0.148 4.325 4.470 0.005 0.000 0.230 229 S C 1.660 176.243 174.600 -0.029 0.000 1.035 229 S CA 1.027 59.207 58.200 -0.033 0.000 1.014 229 S CB -0.520 62.663 63.200 -0.028 0.000 0.836 229 S HN 0.671 nan 8.310 nan 0.000 0.466 230 L N 2.166 123.357 121.223 -0.053 0.000 2.265 230 L HA 0.025 4.368 4.340 0.005 0.000 0.215 230 L C 2.362 179.225 176.870 -0.013 0.000 1.117 230 L CA 1.322 56.133 54.840 -0.047 0.000 0.782 230 L CB -1.432 40.550 42.059 -0.130 0.000 0.914 230 L HN 0.381 nan 8.230 nan 0.000 0.441 231 G N -1.088 107.698 108.800 -0.024 0.000 2.421 231 G HA2 -0.308 3.655 3.960 0.005 0.000 0.216 231 G HA3 -0.308 3.655 3.960 0.005 0.000 0.216 231 G C 1.522 176.432 174.900 0.016 0.000 1.171 231 G CA 0.842 45.937 45.100 -0.009 0.000 0.775 231 G HN 0.479 nan 8.290 nan 0.000 0.543 232 N N 0.808 119.517 118.700 0.015 0.000 2.043 232 N HA -0.153 4.590 4.740 0.005 0.000 0.193 232 N C 2.642 178.174 175.510 0.037 0.000 1.037 232 N CA 1.111 54.175 53.050 0.024 0.000 0.851 232 N CB -0.167 38.331 38.487 0.018 0.000 1.027 232 N HN 0.330 nan 8.380 nan 0.000 0.422 233 A N 0.953 123.802 122.820 0.047 0.000 1.933 233 A HA -0.087 4.236 4.320 0.005 0.000 0.218 233 A C 2.457 180.087 177.584 0.077 0.000 1.175 233 A CA 1.136 53.215 52.037 0.069 0.000 0.628 233 A CB -0.725 18.333 19.000 0.098 0.000 0.814 233 A HN 0.125 nan 8.150 nan 0.000 0.444 234 V N 0.483 120.445 119.914 0.081 0.000 2.343 234 V HA -0.263 3.860 4.120 0.005 0.000 0.247 234 V C 2.396 178.529 176.094 0.065 0.000 1.051 234 V CA 2.358 64.707 62.300 0.083 0.000 1.036 234 V CB -1.031 30.837 31.823 0.075 0.000 0.654 234 V HN 0.712 nan 8.190 nan 0.000 0.451 235 N N -0.021 118.714 118.700 0.058 0.000 2.084 235 N HA -0.118 4.625 4.740 0.005 0.000 0.190 235 N C 1.697 177.231 175.510 0.041 0.000 1.030 235 N CA 1.407 54.491 53.050 0.057 0.000 0.849 235 N CB -0.227 38.290 38.487 0.049 0.000 1.012 235 N HN 0.391 nan 8.380 nan 0.000 0.423 236 L N -0.276 120.967 121.223 0.032 0.000 2.083 236 L HA -0.112 4.231 4.340 0.005 0.000 0.209 236 L C 2.350 179.218 176.870 -0.004 0.000 1.083 236 L CA 1.133 55.984 54.840 0.018 0.000 0.752 236 L CB -0.680 41.393 42.059 0.023 0.000 0.899 236 L HN 0.245 nan 8.230 nan 0.000 0.433 237 A N -0.152 122.670 122.820 0.003 0.000 1.902 237 A HA -0.152 4.171 4.320 0.005 0.000 0.217 237 A C 2.340 179.885 177.584 -0.066 0.000 1.181 237 A CA 1.759 53.769 52.037 -0.046 0.000 0.623 237 A CB -0.781 18.216 19.000 -0.004 0.000 0.818 237 A HN 0.194 nan 8.150 nan 0.000 0.443 238 V N 0.209 120.123 119.914 -0.001 0.000 2.295 238 V HA -0.260 3.863 4.120 0.005 0.000 0.246 238 V C 2.572 178.678 176.094 0.021 0.000 1.049 238 V CA 1.925 64.247 62.300 0.036 0.000 1.024 238 V CB -0.742 31.147 31.823 0.110 0.000 0.648 238 V HN 0.567 nan 8.190 nan 0.000 0.447 239 L N -0.311 120.919 121.223 0.012 0.000 2.046 239 L HA -0.218 4.125 4.340 0.005 0.000 0.208 239 L C 2.612 179.465 176.870 -0.027 0.000 1.077 239 L CA 1.872 56.714 54.840 0.003 0.000 0.747 239 L CB -0.598 41.464 42.059 0.005 0.000 0.896 239 L HN 0.314 nan 8.230 nan 0.000 0.432 240 K N 0.824 121.184 120.400 -0.067 0.000 2.026 240 K HA -0.161 4.162 4.320 0.005 0.000 0.208 240 K C 1.995 178.514 176.600 -0.134 0.000 1.048 240 K CA 1.524 57.740 56.287 -0.118 0.000 0.929 240 K CB -0.344 32.028 32.500 -0.213 0.000 0.713 240 K HN 0.149 nan 8.250 nan 0.000 0.439 241 L N 0.262 121.392 121.223 -0.156 0.000 2.083 241 L HA -0.146 4.197 4.340 0.005 0.000 0.209 241 L C 2.550 179.404 176.870 -0.028 0.000 1.083 241 L CA 1.400 56.173 54.840 -0.112 0.000 0.752 241 L CB -0.686 41.310 42.059 -0.105 0.000 0.899 241 L HN 0.309 nan 8.230 nan 0.000 0.433 242 S N 0.144 115.844 115.700 0.000 0.000 2.359 242 S HA -0.236 4.237 4.470 0.005 0.000 0.224 242 S C 1.849 176.456 174.600 0.012 0.000 1.035 242 S CA 1.688 59.904 58.200 0.028 0.000 1.018 242 S CB -0.142 63.080 63.200 0.038 0.000 0.876 242 S HN 0.474 nan 8.310 nan 0.000 0.448 243 E N 0.213 120.410 120.200 -0.004 0.000 2.208 243 E HA -0.090 4.263 4.350 0.005 0.000 0.193 243 E C 2.260 178.858 176.600 -0.003 0.000 0.988 243 E CA 0.826 57.224 56.400 -0.003 0.000 0.828 243 E CB -0.115 29.579 29.700 -0.008 0.000 0.763 243 E HN 0.684 nan 8.360 nan 0.000 0.478 244 Q N -0.658 119.135 119.800 -0.012 0.000 2.435 244 Q HA 0.007 4.349 4.340 0.005 0.000 0.207 244 Q C 1.153 177.160 176.000 0.011 0.000 0.956 244 Q CA 0.589 56.390 55.803 -0.003 0.000 0.917 244 Q CB 0.579 29.308 28.738 -0.015 0.000 0.997 244 Q HN 0.416 nan 8.270 nan 0.000 0.497 245 G N 0.663 109.474 108.800 0.017 0.000 2.175 245 G HA2 -0.266 3.697 3.960 0.005 0.000 0.244 245 G HA3 -0.266 3.697 3.960 0.005 0.000 0.244 245 G C 0.571 175.498 174.900 0.044 0.000 0.982 245 G CA 0.250 45.369 45.100 0.032 0.000 0.641 245 G HN 0.368 nan 8.290 nan 0.000 0.527 246 L N 0.543 121.786 121.223 0.033 0.000 2.083 246 L HA 0.109 4.452 4.340 0.005 0.000 0.209 246 L C 2.736 179.645 176.870 0.066 0.000 1.083 246 L CA 2.412 57.273 54.840 0.035 0.000 0.752 246 L CB -0.682 41.379 42.059 0.002 0.000 0.899 246 L HN 0.492 nan 8.230 nan 0.000 0.433 247 L N -0.552 120.727 121.223 0.094 0.000 2.093 247 L HA -0.225 4.118 4.340 0.005 0.000 0.208 247 L C 2.348 179.350 176.870 0.221 0.000 1.085 247 L CA 1.345 56.298 54.840 0.188 0.000 0.755 247 L CB -0.689 41.496 42.059 0.211 0.000 0.904 247 L HN 0.298 nan 8.230 nan 0.000 0.435 248 D N 0.208 120.695 120.400 0.144 0.000 2.117 248 D HA -0.191 4.452 4.640 0.005 0.000 0.198 248 D C 2.089 178.481 176.300 0.153 0.000 0.982 248 D CA 1.115 55.194 54.000 0.131 0.000 0.828 248 D CB 0.087 40.937 40.800 0.083 0.000 0.967 248 D HN 0.266 nan 8.370 nan 0.000 0.464 249 K N 0.945 121.422 120.400 0.128 0.000 2.032 249 K HA -0.120 4.203 4.320 0.005 0.000 0.209 249 K C 2.408 179.113 176.600 0.175 0.000 1.048 249 K CA 0.804 57.163 56.287 0.119 0.000 0.927 249 K CB -0.109 32.438 32.500 0.078 0.000 0.712 249 K HN 0.061 nan 8.250 nan 0.000 0.441 250 L N 0.643 121.994 121.223 0.214 0.000 2.093 250 L HA -0.166 4.177 4.340 0.005 0.000 0.208 250 L C 2.544 179.818 176.870 0.672 0.000 1.085 250 L CA 1.087 56.133 54.840 0.344 0.000 0.755 250 L CB -0.398 41.694 42.059 0.054 0.000 0.904 250 L HN 0.165 nan 8.230 nan 0.000 0.435 251 K N 0.668 121.428 120.400 0.601 0.000 2.032 251 K HA -0.179 4.144 4.320 0.005 0.000 0.209 251 K C 1.922 178.787 176.600 0.442 0.000 1.048 251 K CA 1.564 58.101 56.287 0.416 0.000 0.927 251 K CB -0.117 32.440 32.500 0.095 0.000 0.712 251 K HN 0.180 nan 8.250 nan 0.000 0.441 252 N N 0.701 119.607 118.700 0.344 0.000 2.188 252 N HA -0.163 4.580 4.740 0.005 0.000 0.184 252 N C 1.531 177.193 175.510 0.253 0.000 1.018 252 N CA 1.173 54.427 53.050 0.340 0.000 0.858 252 N CB -0.192 38.437 38.487 0.236 0.000 0.989 252 N HN 0.326 nan 8.380 nan 0.000 0.426 253 K N -0.111 120.382 120.400 0.156 0.000 2.009 253 K HA -0.152 4.171 4.320 0.005 0.000 0.210 253 K C 1.461 177.946 176.600 -0.190 0.000 1.049 253 K CA 1.489 57.704 56.287 -0.119 0.000 0.929 253 K CB -0.167 32.148 32.500 -0.308 0.000 0.714 253 K HN 0.192 nan 8.250 nan 0.000 0.440 254 W N -1.223 120.228 121.300 0.252 0.000 3.077 254 W HA 0.104 4.766 4.660 0.004 0.000 0.266 254 W C 1.802 178.281 176.519 -0.067 0.000 1.300 254 W CA -0.752 56.644 57.345 0.086 0.000 1.586 254 W CB 0.183 29.671 29.460 0.047 0.000 1.103 254 W HN 0.203 nan 8.180 nan 0.000 0.652 255 W N -2.108 119.195 121.300 0.005 0.000 2.780 255 W HA -0.012 4.650 4.660 0.004 0.000 0.272 255 W C 1.356 177.626 176.519 -0.415 0.000 1.116 255 W CA 0.875 58.014 57.345 -0.343 0.000 1.600 255 W CB -0.638 28.244 29.460 -0.963 0.000 1.086 255 W HN -0.126 nan 8.180 nan 0.000 0.584 256 Y N 0.086 120.597 120.300 0.351 0.000 2.607 256 Y HA 0.039 4.591 4.550 0.005 0.000 0.276 256 Y C 1.955 177.921 175.900 0.110 0.000 1.117 256 Y CA 0.186 58.405 58.100 0.200 0.000 1.273 256 Y CB -1.009 37.557 38.460 0.177 0.000 1.282 256 Y HN -0.237 nan 8.280 nan 0.000 0.514 257 D N 0.786 121.312 120.400 0.210 0.000 2.218 257 D HA -0.121 4.522 4.640 0.005 0.000 0.204 257 D C 1.097 177.421 176.300 0.041 0.000 0.976 257 D CA 1.396 55.451 54.000 0.092 0.000 0.853 257 D CB -0.127 40.686 40.800 0.022 0.000 0.939 257 D HN 0.319 nan 8.370 nan 0.000 0.481 258 K N 0.260 120.678 120.400 0.031 0.000 2.397 258 K HA 0.229 4.551 4.320 0.005 0.000 0.202 258 K C 0.876 177.494 176.600 0.030 0.000 1.022 258 K CA -0.272 56.020 56.287 0.008 0.000 1.141 258 K CB 1.138 33.628 32.500 -0.017 0.000 0.857 258 K HN -0.037 nan 8.250 nan 0.000 0.514 259 G N 1.320 110.157 108.800 0.062 0.000 2.432 259 G HA2 -0.081 3.882 3.960 0.005 0.000 0.239 259 G HA3 -0.081 3.882 3.960 0.005 0.000 0.239 259 G C 0.095 175.010 174.900 0.025 0.000 1.291 259 G CA -0.194 44.936 45.100 0.050 0.000 0.863 259 G HN 0.281 nan 8.290 nan 0.000 0.560 260 E N 0.499 120.695 120.200 -0.006 0.000 2.498 260 E HA 0.065 4.418 4.350 0.005 0.000 0.203 260 E C 0.479 177.080 176.600 0.000 0.000 1.013 260 E CA -0.073 56.323 56.400 -0.007 0.000 0.927 260 E CB 0.664 30.347 29.700 -0.029 0.000 1.012 260 E HN 0.377 nan 8.360 nan 0.000 0.482 261 c N 1.376 119.983 118.600 0.012 0.000 2.647 261 c HA 0.491 5.064 4.570 0.005 0.000 0.296 261 c C 1.057 175.164 174.090 0.027 0.000 1.403 261 c CA -0.122 56.216 56.329 0.016 0.000 1.781 261 c CB -0.898 41.621 42.510 0.015 0.000 2.464 261 c HN 0.587 nan 8.230 nan 0.000 0.559 262 G N 0.000 108.817 108.800 0.029 0.000 5.446 262 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 262 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 262 G CA 0.000 45.117 45.100 0.028 0.000 0.502 262 G HN 0.000 nan 8.290 nan 0.000 0.925