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 2dg0_1_G DATA FIRST_RESID 6 DATA SEQUENCE QDLPTLFYSG KSNSAVPIIS ESELQTITAE PWLEISKKGL QLEGLNFDRQ DATA SEQUENCE GQLFLLDVFE GNIFKINPET KEIKRPFVSH KANPAAIKIH KDGRLFVCYL DATA SEQUENCE GDFKSTGGIF AATENGDNLQ DIIEDLSTAY CIDDXVFDSK GGFYFTDFRG DATA SEQUENCE YSTNPLGGVY YVSPDFRTVT PIIQNISVAN GIALSTDEKV LWVTETTANR DATA SEQUENCE LHRIALEDDG VTIQPFGATI PYYFTGHEGP DSCCIDSDDN LYVAXYGQGR DATA SEQUENCE VLVFNKRGYP IGQILIPGRD EGHXLRSTHP QFIPGTNQLI ICSNDIEXGG DATA SEQUENCE GSXLYTVNGF AKGHQSFQFQ 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 6 Q HA 0.000 nan 4.340 nan 0.000 0.214 6 Q C 0.000 176.018 176.000 0.030 0.000 1.003 6 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 6 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 7 D N 1.623 122.044 120.400 0.034 0.000 2.383 7 D HA 0.359 4.999 4.640 0.000 0.000 0.248 7 D C -0.147 176.167 176.300 0.023 0.000 1.170 7 D CA -0.095 53.924 54.000 0.032 0.000 0.977 7 D CB 0.397 41.223 40.800 0.043 0.000 1.120 7 D HN 0.318 nan 8.370 nan 0.000 0.481 8 L N 1.539 122.766 121.223 0.007 0.000 2.439 8 L HA 0.216 4.556 4.340 0.000 0.000 0.269 8 L C -1.837 175.015 176.870 -0.030 0.000 1.179 8 L CA -1.531 53.304 54.840 -0.008 0.000 0.828 8 L CB 0.122 42.162 42.059 -0.031 0.000 1.106 8 L HN 0.149 nan 8.230 nan 0.000 0.467 9 P HA 0.062 nan 4.420 nan 0.000 0.266 9 P C -0.808 176.408 177.300 -0.139 0.000 1.195 9 P CA -0.023 63.048 63.100 -0.049 0.000 0.768 9 P CB 0.669 32.347 31.700 -0.038 0.000 0.838 10 T N 2.752 117.178 114.554 -0.213 0.000 2.907 10 T HA 0.485 4.835 4.350 0.000 0.000 0.292 10 T C -0.082 174.195 174.700 -0.705 0.000 1.043 10 T CA -0.571 61.227 62.100 -0.503 0.000 1.003 10 T CB 1.017 69.456 68.868 -0.716 0.000 1.084 10 T HN 0.183 nan 8.240 nan 0.000 0.483 11 L N 2.770 123.481 121.223 -0.854 0.000 2.275 11 L HA 0.585 4.925 4.340 0.000 0.000 0.288 11 L C -1.007 175.215 176.870 -1.081 0.000 1.046 11 L CA -0.590 53.661 54.840 -0.982 0.000 0.805 11 L CB 0.469 41.626 42.059 -1.504 0.000 1.193 11 L HN 0.539 nan 8.230 nan 0.000 0.426 12 F N 1.000 120.750 119.950 -0.334 0.000 2.556 12 F HA 0.345 4.872 4.527 0.000 0.000 0.327 12 F C -0.076 175.786 175.800 0.103 0.000 1.059 12 F CA -0.602 57.330 58.000 -0.112 0.000 0.953 12 F CB 1.034 40.020 39.000 -0.024 0.000 1.227 12 F HN 0.198 nan 8.300 nan 0.000 0.478 13 Y N 1.377 121.948 120.300 0.451 0.000 2.623 13 Y HA 0.265 4.815 4.550 0.000 0.000 0.341 13 Y C 0.439 176.457 175.900 0.196 0.000 1.292 13 Y CA -0.484 57.797 58.100 0.302 0.000 1.840 13 Y CB -0.328 38.249 38.460 0.194 0.000 1.865 13 Y HN 0.450 nan 8.280 nan 0.000 0.440 14 S N -0.465 115.426 115.700 0.319 0.000 2.600 14 S HA 0.861 5.331 4.470 0.000 0.000 0.300 14 S C 0.594 175.279 174.600 0.142 0.000 1.087 14 S CA -0.351 57.960 58.200 0.185 0.000 0.965 14 S CB 1.861 65.140 63.200 0.131 0.000 1.089 14 S HN 0.822 nan 8.310 nan 0.000 0.496 15 G N 2.539 111.391 108.800 0.087 0.000 2.614 15 G HA2 -0.319 3.641 3.960 0.000 0.000 0.303 15 G HA3 -0.319 3.641 3.960 0.000 0.000 0.303 15 G C 0.606 175.541 174.900 0.057 0.000 1.270 15 G CA 0.501 45.637 45.100 0.061 0.000 0.988 15 G HN 0.752 nan 8.290 nan 0.000 0.551 16 K N 0.554 120.982 120.400 0.047 0.000 2.360 16 K HA 0.025 4.345 4.320 0.000 0.000 0.201 16 K C 2.796 179.416 176.600 0.034 0.000 1.046 16 K CA 1.356 57.661 56.287 0.029 0.000 0.945 16 K CB -0.448 32.068 32.500 0.026 0.000 0.750 16 K HN 0.339 nan 8.250 nan 0.000 0.464 17 S N 1.029 116.779 115.700 0.082 0.000 2.515 17 S HA -0.050 4.420 4.470 0.000 0.000 0.231 17 S C 1.458 176.130 174.600 0.120 0.000 0.987 17 S CA 0.517 58.777 58.200 0.100 0.000 0.936 17 S CB -0.121 63.226 63.200 0.246 0.000 0.766 17 S HN 0.430 nan 8.310 nan 0.000 0.528 18 N N 0.769 119.537 118.700 0.113 0.000 2.236 18 N HA 0.095 4.835 4.740 0.000 0.000 0.196 18 N C 0.222 175.708 175.510 -0.041 0.000 1.114 18 N CA -0.124 52.964 53.050 0.063 0.000 0.859 18 N CB 0.297 38.833 38.487 0.082 0.000 0.982 18 N HN 0.174 nan 8.380 nan 0.000 0.493 19 S N -0.563 115.109 115.700 -0.047 0.000 2.601 19 S HA 0.419 4.889 4.470 0.000 0.000 0.271 19 S C 1.168 175.683 174.600 -0.142 0.000 1.305 19 S CA -0.259 57.886 58.200 -0.091 0.000 1.022 19 S CB 1.612 64.758 63.200 -0.089 0.000 0.940 19 S HN 0.290 nan 8.310 nan 0.000 0.525 20 A N 2.914 125.634 122.820 -0.167 0.000 1.929 20 A HA 0.148 4.468 4.320 0.000 0.000 0.216 20 A C 0.996 178.346 177.584 -0.390 0.000 1.176 20 A CA 1.343 53.263 52.037 -0.195 0.000 0.628 20 A CB -0.413 18.500 19.000 -0.145 0.000 0.816 20 A HN 1.515 nan 8.150 nan 0.000 0.444 21 V N -2.551 117.052 119.914 -0.518 0.000 2.502 21 V HA 0.337 4.457 4.120 0.000 0.000 0.261 21 V C -3.017 172.689 176.094 -0.646 0.000 0.996 21 V CA -2.096 59.540 62.300 -1.106 0.000 1.095 21 V CB 0.473 31.843 31.823 -0.753 0.000 1.325 21 V HN 0.251 nan 8.190 nan 0.000 0.574 22 P HA 0.318 nan 4.420 nan 0.000 0.267 22 P C -0.242 177.104 177.300 0.077 0.000 1.205 22 P CA 0.293 63.342 63.100 -0.085 0.000 0.765 22 P CB 1.555 33.238 31.700 -0.028 0.000 0.828 23 I N 5.610 126.219 120.570 0.065 0.000 2.291 23 I HA 0.429 4.599 4.170 0.000 0.000 0.290 23 I C 0.633 176.801 176.117 0.085 0.000 1.050 23 I CA -0.268 61.097 61.300 0.107 0.000 1.245 23 I CB 0.326 38.368 38.000 0.071 0.000 1.405 23 I HN 0.348 nan 8.210 nan 0.000 0.478 24 I N 3.825 124.459 120.570 0.107 0.000 2.882 24 I HA 0.322 4.492 4.170 0.000 0.000 0.298 24 I C -0.866 175.306 176.117 0.092 0.000 1.462 24 I CA -0.129 61.219 61.300 0.080 0.000 1.000 24 I CB 2.313 40.350 38.000 0.063 0.000 1.340 24 I HN 0.343 nan 8.210 nan 0.000 0.462 25 S N 3.643 119.386 115.700 0.071 0.000 2.654 25 S HA 0.305 4.775 4.470 0.000 0.000 0.283 25 S C 0.734 175.377 174.600 0.071 0.000 1.180 25 S CA -0.654 57.591 58.200 0.076 0.000 1.021 25 S CB 1.720 64.952 63.200 0.054 0.000 1.018 25 S HN 0.695 nan 8.310 nan 0.000 0.532 26 E N 1.408 121.662 120.200 0.090 0.000 2.130 26 E HA -0.181 4.169 4.350 0.000 0.000 0.196 26 E C 1.968 178.594 176.600 0.044 0.000 0.998 26 E CA 1.617 58.061 56.400 0.074 0.000 0.806 26 E CB -0.223 29.544 29.700 0.111 0.000 0.738 26 E HN 0.719 nan 8.360 nan 0.000 0.459 27 S N 0.654 116.380 115.700 0.043 0.000 2.469 27 S HA -0.135 4.335 4.470 0.000 0.000 0.238 27 S C 1.452 176.067 174.600 0.025 0.000 0.998 27 S CA 1.016 59.234 58.200 0.031 0.000 0.957 27 S CB -0.035 63.182 63.200 0.029 0.000 0.764 27 S HN 0.175 nan 8.310 nan 0.000 0.514 28 E N 0.377 120.593 120.200 0.028 0.000 2.498 28 E HA 0.394 4.744 4.350 0.000 0.000 0.203 28 E C -0.125 176.488 176.600 0.023 0.000 1.013 28 E CA -0.272 56.143 56.400 0.025 0.000 0.927 28 E CB 0.182 29.899 29.700 0.028 0.000 1.012 28 E HN 0.495 nan 8.360 nan 0.000 0.482 29 L N 1.892 123.124 121.223 0.016 0.000 2.483 29 L HA 0.012 4.352 4.340 0.000 0.000 0.276 29 L C 0.806 177.685 176.870 0.015 0.000 1.213 29 L CA 0.020 54.864 54.840 0.007 0.000 0.843 29 L CB 0.348 42.391 42.059 -0.026 0.000 1.107 29 L HN 0.193 nan 8.230 nan 0.000 0.487 30 Q N 2.105 121.925 119.800 0.033 0.000 2.247 30 Q HA 0.049 4.389 4.340 0.000 0.000 0.288 30 Q C -1.045 174.959 176.000 0.006 0.000 1.079 30 Q CA 0.296 56.123 55.803 0.040 0.000 0.932 30 Q CB 0.479 29.267 28.738 0.082 0.000 1.133 30 Q HN 0.607 nan 8.270 nan 0.000 0.377 31 T N 5.876 120.429 114.554 -0.002 0.000 2.876 31 T HA 0.675 5.025 4.350 0.000 0.000 0.289 31 T C -0.382 174.302 174.700 -0.026 0.000 1.014 31 T CA -0.663 61.425 62.100 -0.021 0.000 0.986 31 T CB 0.861 69.721 68.868 -0.012 0.000 1.021 31 T HN 0.658 nan 8.240 nan 0.000 0.458 32 I N -1.378 119.165 120.570 -0.045 0.000 2.969 32 I HA 0.753 4.923 4.170 0.000 0.000 0.307 32 I C -0.937 175.153 176.117 -0.045 0.000 1.149 32 I CA -0.992 60.281 61.300 -0.045 0.000 1.008 32 I CB 2.576 40.532 38.000 -0.074 0.000 1.232 32 I HN 0.363 nan 8.210 nan 0.000 0.435 33 T N 3.069 117.603 114.554 -0.033 0.000 2.771 33 T HA 0.659 5.009 4.350 0.000 0.000 0.281 33 T C 0.201 174.888 174.700 -0.021 0.000 0.982 33 T CA -0.354 61.725 62.100 -0.034 0.000 0.978 33 T CB 1.374 70.231 68.868 -0.018 0.000 0.930 33 T HN 0.825 nan 8.240 nan 0.000 0.447 34 A N 3.629 126.428 122.820 -0.034 0.000 2.425 34 A HA 0.411 4.731 4.320 0.000 0.000 0.242 34 A C 0.304 177.967 177.584 0.131 0.000 1.077 34 A CA -0.272 51.780 52.037 0.024 0.000 0.781 34 A CB 0.232 19.240 19.000 0.015 0.000 1.020 34 A HN 0.834 nan 8.150 nan 0.000 0.494 35 E N 0.985 121.289 120.200 0.173 0.000 2.212 35 E HA 0.392 4.742 4.350 0.000 0.000 0.270 35 E C -2.605 174.142 176.600 0.245 0.000 0.956 35 E CA -2.012 54.506 56.400 0.197 0.000 0.825 35 E CB 1.196 30.963 29.700 0.112 0.000 1.167 35 E HN 0.391 nan 8.360 nan 0.000 0.400 36 P HA -0.089 nan 4.420 nan 0.000 0.265 36 P C -0.794 176.524 177.300 0.030 0.000 1.193 36 P CA 0.346 63.379 63.100 -0.112 0.000 0.765 36 P CB 0.419 32.059 31.700 -0.100 0.000 0.823 37 W N 5.258 126.419 121.300 -0.231 0.000 3.298 37 W HA 0.364 5.024 4.660 0.000 0.000 0.239 37 W C -0.986 175.450 176.519 -0.137 0.000 1.082 37 W CA 0.457 57.722 57.345 -0.133 0.000 1.711 37 W CB 0.713 30.118 29.460 -0.091 0.000 0.944 37 W HN 0.120 nan 8.180 nan 0.000 0.712 38 L N 2.498 123.625 121.223 -0.160 0.000 2.676 38 L HA 0.264 4.604 4.340 0.000 0.000 0.262 38 L C -1.151 175.588 176.870 -0.218 0.000 0.932 38 L CA -0.266 54.379 54.840 -0.325 0.000 0.932 38 L CB 1.481 43.208 42.059 -0.554 0.000 1.355 38 L HN -0.003 nan 8.230 nan 0.000 0.421 39 E N 4.335 124.408 120.200 -0.213 0.000 2.259 39 E HA 0.176 4.526 4.350 0.000 0.000 0.281 39 E C 0.505 176.999 176.600 -0.176 0.000 1.037 39 E CA -0.544 55.749 56.400 -0.179 0.000 0.854 39 E CB 1.001 30.614 29.700 -0.144 0.000 1.051 39 E HN 0.594 nan 8.360 nan 0.000 0.409 40 I N 2.244 122.700 120.570 -0.191 0.000 2.852 40 I HA 0.011 4.181 4.170 0.000 0.000 0.264 40 I C 0.948 176.961 176.117 -0.173 0.000 1.179 40 I CA 0.712 61.861 61.300 -0.252 0.000 1.480 40 I CB -0.323 37.428 38.000 -0.415 0.000 1.111 40 I HN 0.369 nan 8.210 nan 0.000 0.441 41 S N -0.364 115.266 115.700 -0.116 0.000 2.586 41 S HA 0.254 4.724 4.470 0.000 0.000 0.277 41 S C 0.311 174.890 174.600 -0.035 0.000 1.131 41 S CA -0.631 57.536 58.200 -0.054 0.000 0.848 41 S CB 1.153 64.340 63.200 -0.022 0.000 1.091 41 S HN -0.026 nan 8.310 nan 0.000 0.453 42 K N 1.512 121.903 120.400 -0.016 0.000 2.305 42 K HA 0.140 4.460 4.320 0.000 0.000 0.199 42 K C 0.725 177.332 176.600 0.011 0.000 1.047 42 K CA 0.356 56.639 56.287 -0.007 0.000 0.976 42 K CB -0.247 32.250 32.500 -0.004 0.000 0.765 42 K HN 0.442 nan 8.250 nan 0.000 0.474 43 K N 0.981 121.393 120.400 0.020 0.000 2.126 43 K HA 0.187 4.507 4.320 0.000 0.000 0.257 43 K C -0.023 176.605 176.600 0.046 0.000 1.007 43 K CA -0.152 56.159 56.287 0.040 0.000 0.928 43 K CB 0.877 33.408 32.500 0.051 0.000 1.013 43 K HN 0.054 nan 8.250 nan 0.000 0.473 44 G N 3.716 112.557 108.800 0.068 0.000 2.356 44 G HA2 0.370 4.330 3.960 0.000 0.000 0.300 44 G HA3 0.370 4.330 3.960 0.000 0.000 0.300 44 G C -0.661 174.297 174.900 0.096 0.000 1.107 44 G CA -0.428 44.721 45.100 0.082 0.000 0.960 44 G HN 0.405 nan 8.290 nan 0.000 0.418 45 L N 1.623 122.879 121.223 0.055 0.000 2.365 45 L HA 0.347 4.687 4.340 0.000 0.000 0.273 45 L C 0.148 176.993 176.870 -0.041 0.000 1.000 45 L CA -1.082 53.779 54.840 0.035 0.000 0.819 45 L CB 2.519 44.597 42.059 0.032 0.000 1.284 45 L HN 0.409 nan 8.230 nan 0.000 0.418 46 Q N 3.123 122.816 119.800 -0.179 0.000 2.815 46 Q HA 0.279 4.619 4.340 0.000 0.000 0.235 46 Q C -0.729 175.160 176.000 -0.185 0.000 1.354 46 Q CA 0.072 55.688 55.803 -0.312 0.000 0.953 46 Q CB -0.323 27.840 28.738 -0.959 0.000 1.613 46 Q HN 0.433 nan 8.270 nan 0.000 0.572 47 L N 2.105 123.276 121.223 -0.086 0.000 2.514 47 L HA 0.166 4.506 4.340 0.000 0.000 0.280 47 L C 0.651 177.502 176.870 -0.032 0.000 1.223 47 L CA 0.612 55.415 54.840 -0.063 0.000 0.864 47 L CB 0.262 42.282 42.059 -0.065 0.000 1.118 47 L HN 0.539 nan 8.230 nan 0.000 0.494 48 E N 0.610 120.791 120.200 -0.032 0.000 2.432 48 E HA 0.247 4.597 4.350 0.000 0.000 0.279 48 E C -0.203 176.340 176.600 -0.095 0.000 1.099 48 E CA 0.098 56.492 56.400 -0.011 0.000 0.859 48 E CB 1.795 31.486 29.700 -0.015 0.000 1.402 48 E HN 0.639 nan 8.360 nan 0.000 0.451 49 G N 1.502 110.187 108.800 -0.192 0.000 2.338 49 G HA2 -0.261 3.699 3.960 0.000 0.000 0.296 49 G HA3 -0.261 3.699 3.960 0.000 0.000 0.296 49 G C 0.117 174.760 174.900 -0.428 0.000 1.040 49 G CA 0.807 45.691 45.100 -0.360 0.000 1.004 49 G HN 0.189 nan 8.290 nan 0.000 0.509 50 L N 0.054 120.878 121.223 -0.666 0.000 2.456 50 L HA 0.350 4.690 4.340 0.000 0.000 0.272 50 L C 0.846 177.586 176.870 -0.216 0.000 1.189 50 L CA 0.076 54.706 54.840 -0.349 0.000 0.846 50 L CB 0.683 42.606 42.059 -0.227 0.000 1.111 50 L HN 0.445 nan 8.230 nan 0.000 0.475 51 N N 2.053 120.672 118.700 -0.135 0.000 2.827 51 N HA 0.284 5.024 4.740 0.000 0.000 0.248 51 N C -1.622 173.930 175.510 0.071 0.000 1.074 51 N CA -0.546 52.544 53.050 0.066 0.000 1.042 51 N CB 1.251 39.789 38.487 0.086 0.000 1.684 51 N HN 0.182 nan 8.380 nan 0.000 0.542 52 F N 1.434 121.547 119.950 0.271 0.000 2.397 52 F HA 0.275 4.802 4.527 0.000 0.000 0.331 52 F C 1.004 176.932 175.800 0.214 0.000 1.090 52 F CA -0.372 57.815 58.000 0.311 0.000 1.065 52 F CB 0.864 40.087 39.000 0.371 0.000 1.184 52 F HN 0.443 nan 8.300 nan 0.000 0.499 53 D N 0.530 121.189 120.400 0.431 0.000 2.451 53 D HA 0.195 4.835 4.640 0.000 0.000 0.259 53 D C 1.136 177.501 176.300 0.107 0.000 1.201 53 D CA -0.675 53.442 54.000 0.195 0.000 1.028 53 D CB 0.458 41.456 40.800 0.330 0.000 1.095 53 D HN 0.507 nan 8.370 nan 0.000 0.539 54 R N -1.149 119.338 120.500 -0.022 0.000 2.159 54 R HA -0.133 4.207 4.340 0.000 0.000 0.237 54 R C 1.197 177.601 176.300 0.174 0.000 1.131 54 R CA 1.123 57.244 56.100 0.034 0.000 0.982 54 R CB 0.030 30.320 30.300 -0.016 0.000 0.868 54 R HN 0.415 nan 8.270 nan 0.000 0.453 55 Q N -0.827 119.078 119.800 0.174 0.000 2.403 55 Q HA 0.096 4.436 4.340 0.000 0.000 0.203 55 Q C 0.914 177.039 176.000 0.208 0.000 0.932 55 Q CA 0.840 56.743 55.803 0.168 0.000 0.945 55 Q CB 0.928 29.752 28.738 0.144 0.000 1.045 55 Q HN 0.582 nan 8.270 nan 0.000 0.511 56 G N 1.028 110.008 108.800 0.300 0.000 2.143 56 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 56 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 56 G C -0.010 175.146 174.900 0.426 0.000 0.991 56 G CA -0.024 45.278 45.100 0.337 0.000 0.689 56 G HN 0.211 nan 8.290 nan 0.000 0.522 57 Q N -0.219 119.794 119.800 0.355 0.000 2.235 57 Q HA 0.510 4.850 4.340 0.000 0.000 0.250 57 Q C 0.327 176.406 176.000 0.132 0.000 0.909 57 Q CA -0.748 55.177 55.803 0.203 0.000 0.910 57 Q CB 1.886 30.647 28.738 0.038 0.000 1.223 57 Q HN 0.324 nan 8.270 nan 0.000 0.432 58 L N 3.620 124.778 121.223 -0.108 0.000 2.290 58 L HA 0.425 4.765 4.340 0.000 0.000 0.284 58 L C -1.239 175.370 176.870 -0.434 0.000 1.078 58 L CA -0.072 54.477 54.840 -0.485 0.000 0.815 58 L CB -0.116 41.662 42.059 -0.469 0.000 1.162 58 L HN 0.488 nan 8.230 nan 0.000 0.435 59 F N 5.995 125.807 119.950 -0.231 0.000 2.495 59 F HA 0.671 5.198 4.527 0.000 0.000 0.327 59 F C 0.399 176.122 175.800 -0.127 0.000 1.103 59 F CA -0.448 57.492 58.000 -0.099 0.000 0.949 59 F CB 1.783 40.756 39.000 -0.044 0.000 1.142 59 F HN 0.479 nan 8.300 nan 0.000 0.457 60 L N 1.815 123.122 121.223 0.141 0.000 2.801 60 L HA 0.926 5.266 4.340 0.000 0.000 0.264 60 L C -2.020 174.957 176.870 0.178 0.000 1.086 60 L CA -1.326 53.552 54.840 0.063 0.000 0.920 60 L CB 2.184 44.223 42.059 -0.034 0.000 1.529 60 L HN 0.522 nan 8.230 nan 0.000 0.399 61 L N -1.930 119.374 121.223 0.136 0.000 2.801 61 L HA 0.774 5.114 4.340 0.000 0.000 0.264 61 L C -1.897 175.065 176.870 0.153 0.000 1.086 61 L CA -0.457 54.503 54.840 0.200 0.000 0.920 61 L CB 1.339 43.420 42.059 0.037 0.000 1.529 61 L HN 0.781 nan 8.230 nan 0.000 0.399 62 D N -0.306 120.190 120.400 0.160 0.000 2.505 62 D HA 0.366 5.006 4.640 0.000 0.000 0.249 62 D C 0.411 176.698 176.300 -0.020 0.000 1.082 62 D CA -0.545 53.485 54.000 0.050 0.000 0.839 62 D CB 2.403 43.278 40.800 0.125 0.000 1.317 62 D HN 0.361 nan 8.370 nan 0.000 0.497 63 V N 2.637 122.463 119.914 -0.147 0.000 2.255 63 V HA -0.257 3.863 4.120 0.000 0.000 0.247 63 V C 2.206 178.363 176.094 0.105 0.000 1.051 63 V CA 1.507 63.752 62.300 -0.091 0.000 1.018 63 V CB -0.935 30.764 31.823 -0.205 0.000 0.641 63 V HN 0.605 nan 8.190 nan 0.000 0.445 64 F N 0.172 120.172 119.950 0.083 0.000 2.171 64 F HA -0.144 4.383 4.527 0.000 0.000 0.300 64 F C 2.513 178.340 175.800 0.045 0.000 1.090 64 F CA 1.393 59.438 58.000 0.074 0.000 1.293 64 F CB -0.110 38.943 39.000 0.087 0.000 1.013 64 F HN 0.219 nan 8.300 nan 0.000 0.486 65 E N -0.830 119.495 120.200 0.209 0.000 2.431 65 E HA 0.135 4.485 4.350 0.000 0.000 0.200 65 E C 1.585 178.214 176.600 0.047 0.000 0.995 65 E CA 0.428 56.897 56.400 0.114 0.000 0.915 65 E CB 0.604 30.366 29.700 0.102 0.000 0.930 65 E HN 0.391 nan 8.360 nan 0.000 0.496 66 G N 2.177 111.001 108.800 0.039 0.000 2.162 66 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 66 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 66 G C 0.005 174.848 174.900 -0.094 0.000 0.976 66 G CA 0.003 45.096 45.100 -0.013 0.000 0.655 66 G HN 0.148 nan 8.290 nan 0.000 0.533 67 N N 0.093 118.721 118.700 -0.120 0.000 2.479 67 N HA 0.351 5.091 4.740 0.000 0.000 0.257 67 N C 0.299 175.542 175.510 -0.444 0.000 1.232 67 N CA 0.466 53.308 53.050 -0.348 0.000 0.920 67 N CB 0.801 38.998 38.487 -0.483 0.000 1.105 67 N HN 0.335 nan 8.380 nan 0.000 0.444 68 I N 2.681 122.868 120.570 -0.639 0.000 2.410 68 I HA 0.302 4.472 4.170 0.000 0.000 0.286 68 I C -0.747 175.077 176.117 -0.489 0.000 1.009 68 I CA -0.595 60.410 61.300 -0.492 0.000 1.111 68 I CB 0.667 38.215 38.000 -0.754 0.000 1.262 68 I HN 0.199 nan 8.210 nan 0.000 0.443 69 F N 5.087 124.986 119.950 -0.084 0.000 2.458 69 F HA 0.528 5.055 4.527 0.000 0.000 0.330 69 F C 0.262 175.979 175.800 -0.138 0.000 1.082 69 F CA -0.828 57.120 58.000 -0.086 0.000 0.995 69 F CB 1.309 40.254 39.000 -0.092 0.000 1.170 69 F HN 0.265 nan 8.300 nan 0.000 0.478 70 K N 3.575 123.944 120.400 -0.051 0.000 2.413 70 K HA 0.695 5.015 4.320 0.000 0.000 0.257 70 K C -1.588 174.875 176.600 -0.229 0.000 0.946 70 K CA -0.321 55.714 56.287 -0.419 0.000 0.823 70 K CB 1.113 33.318 32.500 -0.493 0.000 1.109 70 K HN 0.704 nan 8.250 nan 0.000 0.427 71 I N 2.834 123.254 120.570 -0.249 0.000 2.569 71 I HA 0.224 4.394 4.170 0.000 0.000 0.296 71 I C -0.368 175.712 176.117 -0.062 0.000 1.028 71 I CA -1.125 60.106 61.300 -0.116 0.000 1.082 71 I CB 1.918 39.880 38.000 -0.064 0.000 1.264 71 I HN 0.570 nan 8.210 nan 0.000 0.429 72 N N 7.798 126.480 118.700 -0.031 0.000 2.500 72 N HA 0.217 4.957 4.740 0.000 0.000 0.236 72 N C -1.733 173.819 175.510 0.070 0.000 1.022 72 N CA -1.980 51.084 53.050 0.024 0.000 0.935 72 N CB 1.508 39.994 38.487 -0.002 0.000 1.147 72 N HN 0.334 nan 8.380 nan 0.000 0.512 73 P HA -0.154 nan 4.420 nan 0.000 0.221 73 P C 0.746 178.182 177.300 0.226 0.000 1.145 73 P CA 1.082 64.418 63.100 0.393 0.000 0.795 73 P CB 0.731 32.757 31.700 0.543 0.000 0.775 74 E N 0.661 120.936 120.200 0.125 0.000 2.021 74 E HA -0.099 4.251 4.350 0.000 0.000 0.189 74 E C 2.058 178.661 176.600 0.005 0.000 0.980 74 E CA 2.106 58.549 56.400 0.072 0.000 0.803 74 E CB -0.882 28.854 29.700 0.061 0.000 0.766 74 E HN 0.212 nan 8.360 nan 0.000 0.449 75 T N -2.202 112.341 114.554 -0.018 0.000 3.067 75 T HA 0.140 4.490 4.350 0.000 0.000 0.257 75 T C 0.561 175.195 174.700 -0.109 0.000 1.105 75 T CA 0.464 62.533 62.100 -0.052 0.000 1.104 75 T CB -0.170 68.677 68.868 -0.035 0.000 0.925 75 T HN 0.237 nan 8.240 nan 0.000 0.498 76 K N 1.138 121.450 120.400 -0.147 0.000 3.230 76 K HA -0.165 4.155 4.320 0.000 0.000 0.285 76 K C -0.042 176.451 176.600 -0.177 0.000 1.196 76 K CA 0.773 56.908 56.287 -0.253 0.000 0.838 76 K CB -1.525 30.754 32.500 -0.369 0.000 1.262 76 K HN 0.835 nan 8.250 nan 0.000 0.492 77 E N 1.365 121.499 120.200 -0.109 0.000 2.313 77 E HA 0.280 4.630 4.350 0.000 0.000 0.276 77 E C -0.487 176.071 176.600 -0.069 0.000 1.031 77 E CA -0.366 55.988 56.400 -0.077 0.000 0.857 77 E CB 0.652 30.323 29.700 -0.049 0.000 1.040 77 E HN 0.214 nan 8.360 nan 0.000 0.408 78 I N 4.431 124.972 120.570 -0.047 0.000 2.354 78 I HA 0.319 4.489 4.170 0.000 0.000 0.292 78 I C -0.105 176.028 176.117 0.026 0.000 0.989 78 I CA -0.707 60.589 61.300 -0.006 0.000 1.188 78 I CB 1.480 39.486 38.000 0.011 0.000 1.342 78 I HN 0.420 nan 8.210 nan 0.000 0.457 79 K N 6.237 126.656 120.400 0.033 0.000 2.395 79 K HA 0.632 4.952 4.320 0.000 0.000 0.247 79 K C -0.803 175.802 176.600 0.009 0.000 0.973 79 K CA -1.080 55.217 56.287 0.017 0.000 0.828 79 K CB 2.189 34.687 32.500 -0.004 0.000 1.272 79 K HN 0.475 nan 8.250 nan 0.000 0.439 80 R N 1.537 122.012 120.500 -0.042 0.000 2.547 80 R HA 0.200 4.540 4.340 0.000 0.000 0.280 80 R C -2.158 174.098 176.300 -0.073 0.000 1.630 80 R CA -1.535 54.465 56.100 -0.167 0.000 1.470 80 R CB 0.234 30.338 30.300 -0.327 0.000 1.178 80 R HN 0.422 nan 8.270 nan 0.000 0.591 81 P HA -0.178 nan 4.420 nan 0.000 0.216 81 P C 0.105 177.610 177.300 0.341 0.000 1.154 81 P CA 1.508 64.738 63.100 0.218 0.000 0.865 81 P CB 0.045 31.977 31.700 0.386 0.000 0.789 82 F N -4.517 115.415 119.950 -0.030 0.000 3.122 82 F HA 0.612 5.139 4.527 0.000 0.000 0.325 82 F C -1.939 173.829 175.800 -0.053 0.000 1.162 82 F CA -1.451 56.529 58.000 -0.033 0.000 0.876 82 F CB 0.764 39.764 39.000 -0.000 0.000 1.429 82 F HN -0.382 nan 8.300 nan 0.000 0.484 83 V N 1.382 121.341 119.914 0.076 0.000 2.656 83 V HA 0.521 4.641 4.120 0.000 0.000 0.307 83 V C -0.187 175.973 176.094 0.110 0.000 1.051 83 V CA -0.829 61.437 62.300 -0.056 0.000 0.893 83 V CB 1.580 33.387 31.823 -0.027 0.000 0.999 83 V HN 0.951 nan 8.190 nan 0.000 0.426 84 S N 2.766 118.483 115.700 0.029 0.000 2.552 84 S HA 0.026 4.496 4.470 0.000 0.000 0.289 84 S C 1.203 175.795 174.600 -0.013 0.000 1.304 84 S CA -0.080 58.184 58.200 0.106 0.000 1.063 84 S CB 0.115 63.356 63.200 0.069 0.000 0.848 84 S HN 0.955 nan 8.310 nan 0.000 0.499 85 H N 2.927 121.877 119.070 -0.200 0.000 2.539 85 H HA 0.376 4.932 4.556 0.000 0.000 0.269 85 H C -0.222 174.930 175.328 -0.294 0.000 0.980 85 H CA -0.267 55.636 56.048 -0.243 0.000 1.152 85 H CB 0.032 29.608 29.762 -0.310 0.000 1.407 85 H HN 0.294 nan 8.280 nan 0.000 0.564 86 K N 1.427 121.374 120.400 -0.754 0.000 2.156 86 K HA 0.572 4.892 4.320 0.000 0.000 0.254 86 K C -0.215 176.163 176.600 -0.369 0.000 0.950 86 K CA -0.764 55.081 56.287 -0.737 0.000 0.849 86 K CB 2.500 34.131 32.500 -1.449 0.000 1.100 86 K HN 0.226 nan 8.250 nan 0.000 0.434 87 A N 2.752 125.423 122.820 -0.248 0.000 2.440 87 A HA 0.180 4.500 4.320 0.000 0.000 0.251 87 A C 0.108 177.680 177.584 -0.021 0.000 1.089 87 A CA -0.133 51.838 52.037 -0.109 0.000 0.779 87 A CB -0.281 18.650 19.000 -0.114 0.000 1.022 87 A HN 0.841 nan 8.150 nan 0.000 0.492 88 N N 0.240 118.956 118.700 0.026 0.000 2.708 88 N HA -0.104 4.636 4.740 0.000 0.000 0.255 88 N C -2.656 172.932 175.510 0.131 0.000 1.046 88 N CA 1.031 54.147 53.050 0.110 0.000 0.715 88 N CB -1.459 37.085 38.487 0.095 0.000 0.895 88 N HN 0.586 nan 8.380 nan 0.000 0.545 89 P HA 0.174 nan 4.420 nan 0.000 0.271 89 P C 0.209 177.533 177.300 0.039 0.000 1.216 89 P CA -0.055 63.110 63.100 0.108 0.000 0.776 89 P CB 1.279 33.023 31.700 0.072 0.000 0.881 90 A N 2.312 125.136 122.820 0.007 0.000 2.226 90 A HA 0.615 4.935 4.320 0.000 0.000 0.207 90 A C 0.706 178.271 177.584 -0.031 0.000 1.293 90 A CA 0.622 52.635 52.037 -0.041 0.000 0.968 90 A CB 0.179 19.116 19.000 -0.105 0.000 1.044 90 A HN 0.686 nan 8.150 nan 0.000 0.493 91 A N -0.470 122.328 122.820 -0.038 0.000 2.594 91 A HA 0.721 5.041 4.320 0.000 0.000 0.295 91 A C -1.483 176.058 177.584 -0.072 0.000 1.071 91 A CA -0.340 51.676 52.037 -0.035 0.000 0.685 91 A CB 0.802 19.816 19.000 0.023 0.000 1.285 91 A HN 0.241 nan 8.150 nan 0.000 0.405 92 I N 1.194 121.723 120.570 -0.068 0.000 2.439 92 I HA 0.423 4.593 4.170 0.000 0.000 0.285 92 I C -0.762 175.348 176.117 -0.012 0.000 1.021 92 I CA -0.656 60.608 61.300 -0.059 0.000 1.091 92 I CB 2.141 40.111 38.000 -0.050 0.000 1.242 92 I HN 0.459 nan 8.210 nan 0.000 0.439 93 K N 6.544 126.954 120.400 0.016 0.000 2.413 93 K HA 0.590 4.910 4.320 0.000 0.000 0.257 93 K C -0.818 175.915 176.600 0.223 0.000 0.946 93 K CA -0.317 56.023 56.287 0.088 0.000 0.823 93 K CB 1.643 34.108 32.500 -0.059 0.000 1.109 93 K HN 0.449 nan 8.250 nan 0.000 0.427 94 I N 3.685 124.365 120.570 0.183 0.000 2.371 94 I HA 0.119 4.289 4.170 0.000 0.000 0.290 94 I C 0.819 177.004 176.117 0.114 0.000 1.028 94 I CA -0.614 60.765 61.300 0.131 0.000 1.345 94 I CB 0.595 38.578 38.000 -0.029 0.000 1.407 94 I HN 0.538 nan 8.210 nan 0.000 0.501 95 H N 6.414 125.469 119.070 -0.025 0.000 2.671 95 H HA 0.059 4.615 4.556 0.000 0.000 0.372 95 H C 0.774 175.820 175.328 -0.471 0.000 1.227 95 H CA 0.352 56.166 56.048 -0.390 0.000 1.426 95 H CB 1.175 30.860 29.762 -0.128 0.000 1.480 95 H HN 0.588 nan 8.280 nan 0.000 0.611 96 K N 0.908 120.801 120.400 -0.846 0.000 2.209 96 K HA -0.138 4.182 4.320 0.000 0.000 0.204 96 K C 0.736 177.216 176.600 -0.200 0.000 1.048 96 K CA 1.708 57.541 56.287 -0.757 0.000 0.940 96 K CB 0.035 31.733 32.500 -1.336 0.000 0.729 96 K HN 0.617 nan 8.250 nan 0.000 0.451 97 D N -1.342 119.133 120.400 0.126 0.000 2.336 97 D HA 0.046 4.686 4.640 0.000 0.000 0.229 97 D C 1.019 177.303 176.300 -0.027 0.000 1.061 97 D CA 0.726 54.718 54.000 -0.013 0.000 0.875 97 D CB 0.246 40.985 40.800 -0.101 0.000 0.904 97 D HN 0.364 nan 8.370 nan 0.000 0.525 98 G N 0.005 108.794 108.800 -0.018 0.000 2.217 98 G HA2 -0.328 3.632 3.960 0.000 0.000 0.246 98 G HA3 -0.328 3.632 3.960 0.000 0.000 0.246 98 G C 0.457 175.361 174.900 0.006 0.000 0.990 98 G CA -0.057 45.031 45.100 -0.021 0.000 0.627 98 G HN 0.472 nan 8.290 nan 0.000 0.522 99 R N -0.480 120.062 120.500 0.071 0.000 2.694 99 R HA 0.506 4.846 4.340 0.000 0.000 0.268 99 R C -0.224 176.185 176.300 0.181 0.000 1.061 99 R CA -0.268 55.893 56.100 0.100 0.000 1.133 99 R CB 0.365 30.749 30.300 0.140 0.000 1.020 99 R HN 0.128 nan 8.270 nan 0.000 0.475 100 L N 2.971 124.233 121.223 0.066 0.000 2.272 100 L HA 0.336 4.676 4.340 0.000 0.000 0.289 100 L C -0.700 176.214 176.870 0.072 0.000 1.032 100 L CA 0.319 55.191 54.840 0.053 0.000 0.810 100 L CB 0.769 42.776 42.059 -0.086 0.000 1.205 100 L HN 0.414 nan 8.230 nan 0.000 0.422 101 F N 3.068 122.957 119.950 -0.102 0.000 2.415 101 F HA 0.540 5.067 4.527 0.000 0.000 0.348 101 F C 0.056 175.643 175.800 -0.355 0.000 1.119 101 F CA -0.868 56.994 58.000 -0.229 0.000 1.069 101 F CB 1.524 40.387 39.000 -0.228 0.000 1.124 101 F HN 0.042 nan 8.300 nan 0.000 0.472 102 V N 3.509 123.122 119.914 -0.503 0.000 2.409 102 V HA 0.264 4.384 4.120 0.000 0.000 0.291 102 V C -0.416 175.446 176.094 -0.388 0.000 1.020 102 V CA -0.935 61.036 62.300 -0.548 0.000 0.848 102 V CB 1.306 32.526 31.823 -1.006 0.000 0.990 102 V HN 0.825 nan 8.190 nan 0.000 0.430 103 C N 5.890 125.066 119.300 -0.206 0.000 2.388 103 C HA 0.744 5.204 4.460 0.000 0.000 0.362 103 C C -0.195 174.781 174.990 -0.024 0.000 1.266 103 C CA -0.736 58.180 59.018 -0.170 0.000 2.028 103 C CB -0.522 27.133 27.740 -0.141 0.000 2.440 103 C HN 0.893 nan 8.230 nan 0.000 0.547 104 Y N -0.209 120.040 120.300 -0.086 0.000 2.553 104 Y HA 0.674 5.224 4.550 0.000 0.000 0.347 104 Y C -0.128 175.769 175.900 -0.004 0.000 1.019 104 Y CA -1.315 56.764 58.100 -0.036 0.000 1.032 104 Y CB 0.539 38.999 38.460 -0.001 0.000 1.284 104 Y HN 0.415 nan 8.280 nan 0.000 0.466 105 L N 2.455 123.776 121.223 0.163 0.000 2.477 105 L HA 0.373 4.713 4.340 0.000 0.000 0.220 105 L C 1.578 178.520 176.870 0.120 0.000 1.106 105 L CA 0.597 55.529 54.840 0.154 0.000 0.851 105 L CB -0.450 41.793 42.059 0.306 0.000 0.994 105 L HN 1.211 nan 8.230 nan 0.000 0.462 106 G N 2.073 110.954 108.800 0.135 0.000 2.591 106 G HA2 -0.424 3.536 3.960 0.000 0.000 0.298 106 G HA3 -0.424 3.536 3.960 0.000 0.000 0.298 106 G C 0.431 175.178 174.900 -0.255 0.000 1.195 106 G CA 0.480 45.599 45.100 0.032 0.000 0.989 106 G HN 0.494 nan 8.290 nan 0.000 0.551 107 D N 0.566 120.867 120.400 -0.165 0.000 2.328 107 D HA 0.270 4.910 4.640 0.000 0.000 0.226 107 D C 1.383 177.617 176.300 -0.110 0.000 1.066 107 D CA 0.731 54.594 54.000 -0.228 0.000 0.861 107 D CB -0.519 40.246 40.800 -0.058 0.000 0.912 107 D HN 0.991 nan 8.370 nan 0.000 0.521 108 F N -0.852 119.175 119.950 0.127 0.000 2.748 108 F HA -0.306 4.221 4.527 0.000 0.000 0.370 108 F C 1.552 177.440 175.800 0.147 0.000 0.620 108 F CA 0.802 58.900 58.000 0.163 0.000 1.233 108 F CB -1.214 37.885 39.000 0.166 0.000 1.708 108 F HN 0.120 nan 8.300 nan 0.000 0.298 109 K N -0.724 119.826 120.400 0.250 0.000 2.443 109 K HA 0.228 4.548 4.320 0.000 0.000 0.200 109 K C 1.446 178.115 176.600 0.115 0.000 1.278 109 K CA 1.113 57.504 56.287 0.173 0.000 0.925 109 K CB 0.878 33.459 32.500 0.135 0.000 1.225 109 K HN 0.273 nan 8.250 nan 0.000 0.514 110 S N -0.817 114.937 115.700 0.090 0.000 2.184 110 S HA -0.079 4.391 4.470 0.000 0.000 0.253 110 S C 1.023 175.645 174.600 0.037 0.000 0.950 110 S CA 0.006 58.233 58.200 0.045 0.000 1.541 110 S CB -0.119 63.089 63.200 0.013 0.000 1.172 110 S HN 0.111 nan 8.310 nan 0.000 0.577 111 T N 0.776 115.362 114.554 0.054 0.000 3.393 111 T HA 0.551 4.901 4.350 0.000 0.000 0.248 111 T C 0.817 175.592 174.700 0.126 0.000 0.992 111 T CA 0.275 62.418 62.100 0.071 0.000 0.929 111 T CB -0.265 68.637 68.868 0.057 0.000 1.065 111 T HN 0.602 nan 8.240 nan 0.000 0.597 112 G N -0.705 108.125 108.800 0.051 0.000 2.535 112 G HA2 0.743 4.703 3.960 0.000 0.000 0.303 112 G HA3 0.743 4.703 3.960 0.000 0.000 0.303 112 G C -0.023 174.615 174.900 -0.437 0.000 1.237 112 G CA -0.390 44.638 45.100 -0.119 0.000 0.986 112 G HN 0.787 nan 8.290 nan 0.000 0.494 113 G N -1.703 106.384 108.800 -1.188 0.000 2.335 113 G HA2 0.438 4.398 3.960 0.000 0.000 0.291 113 G HA3 0.438 4.398 3.960 0.000 0.000 0.291 113 G C -1.799 172.482 174.900 -1.032 0.000 1.261 113 G CA -0.733 43.805 45.100 -0.937 0.000 0.871 113 G HN 0.775 nan 8.290 nan 0.000 0.491 114 I N 0.770 121.091 120.570 -0.415 0.000 2.607 114 I HA 0.549 4.719 4.170 0.000 0.000 0.290 114 I C -0.977 175.177 176.117 0.062 0.000 1.129 114 I CA -0.736 60.441 61.300 -0.206 0.000 1.042 114 I CB 2.124 39.945 38.000 -0.298 0.000 1.242 114 I HN 0.641 nan 8.210 nan 0.000 0.421 115 F N 4.377 124.351 119.950 0.040 0.000 2.593 115 F HA 0.983 5.510 4.527 0.000 0.000 0.320 115 F C -0.586 175.074 175.800 -0.234 0.000 1.060 115 F CA -0.790 57.184 58.000 -0.044 0.000 0.940 115 F CB 1.502 40.552 39.000 0.084 0.000 1.268 115 F HN 0.413 nan 8.300 nan 0.000 0.475 116 A N 1.632 124.374 122.820 -0.131 0.000 2.354 116 A HA 1.028 5.348 4.320 0.000 0.000 0.321 116 A C -0.940 176.628 177.584 -0.027 0.000 1.125 116 A CA -0.272 51.495 52.037 -0.449 0.000 0.799 116 A CB 1.183 19.581 19.000 -1.004 0.000 1.293 116 A HN 1.990 nan 8.150 nan 0.000 0.452 117 A N -0.230 122.546 122.820 -0.074 0.000 2.586 117 A HA 0.787 5.107 4.320 0.000 0.000 0.290 117 A C -0.045 177.479 177.584 -0.100 0.000 1.086 117 A CA 0.122 52.127 52.037 -0.053 0.000 0.665 117 A CB 0.149 19.159 19.000 0.017 0.000 1.279 117 A HN 1.978 nan 8.150 nan 0.000 0.423 118 T N -1.920 112.542 114.554 -0.154 0.000 2.816 118 T HA 0.380 4.730 4.350 0.000 0.000 0.282 118 T C 0.926 175.559 174.700 -0.111 0.000 0.993 118 T CA 0.482 62.512 62.100 -0.117 0.000 0.994 118 T CB 1.036 69.838 68.868 -0.110 0.000 1.025 118 T HN 0.806 nan 8.240 nan 0.000 0.529 119 E N 0.430 120.612 120.200 -0.030 0.000 2.284 119 E HA -0.235 4.115 4.350 0.000 0.000 0.200 119 E C 0.992 177.707 176.600 0.192 0.000 1.008 119 E CA 1.147 57.600 56.400 0.088 0.000 0.829 119 E CB -0.094 29.704 29.700 0.164 0.000 0.744 119 E HN 0.570 nan 8.360 nan 0.000 0.491 120 N N -1.065 117.629 118.700 -0.010 0.000 2.205 120 N HA 0.068 4.808 4.740 0.000 0.000 0.201 120 N C 0.634 175.870 175.510 -0.457 0.000 1.128 120 N CA 0.771 53.794 53.050 -0.046 0.000 0.867 120 N CB 1.513 39.985 38.487 -0.026 0.000 0.996 120 N HN 0.266 nan 8.380 nan 0.000 0.503 121 G N 1.165 109.344 108.800 -1.034 0.000 2.132 121 G HA2 -0.187 3.773 3.960 0.000 0.000 0.234 121 G HA3 -0.187 3.773 3.960 0.000 0.000 0.234 121 G C -0.504 174.017 174.900 -0.632 0.000 0.989 121 G CA -0.194 43.992 45.100 -1.523 0.000 0.676 121 G HN 0.250 nan 8.290 nan 0.000 0.522 122 D N 0.094 120.256 120.400 -0.396 0.000 2.332 122 D HA 0.427 5.067 4.640 0.000 0.000 0.252 122 D C 0.971 177.149 176.300 -0.203 0.000 1.050 122 D CA -0.092 53.758 54.000 -0.249 0.000 0.970 122 D CB 0.320 41.018 40.800 -0.170 0.000 1.141 122 D HN 0.349 nan 8.370 nan 0.000 0.485 123 N N -0.137 118.465 118.700 -0.164 0.000 2.758 123 N HA -0.175 4.565 4.740 0.000 0.000 0.248 123 N C -0.485 174.947 175.510 -0.130 0.000 1.076 123 N CA -0.226 52.747 53.050 -0.128 0.000 0.696 123 N CB -1.229 37.198 38.487 -0.100 0.000 0.979 123 N HN 0.334 nan 8.380 nan 0.000 0.550 124 L N 1.588 122.704 121.223 -0.179 0.000 2.654 124 L HA -0.052 4.288 4.340 0.000 0.000 0.271 124 L C 0.995 177.803 176.870 -0.104 0.000 1.169 124 L CA 0.781 55.514 54.840 -0.178 0.000 0.947 124 L CB -0.081 41.733 42.059 -0.409 0.000 1.232 124 L HN 0.268 nan 8.230 nan 0.000 0.486 125 Q N 1.601 121.385 119.800 -0.028 0.000 2.356 125 Q HA 0.456 4.796 4.340 0.000 0.000 0.270 125 Q C -1.511 174.514 176.000 0.041 0.000 1.058 125 Q CA -1.098 54.698 55.803 -0.012 0.000 0.802 125 Q CB 2.419 31.139 28.738 -0.030 0.000 1.303 125 Q HN 0.341 nan 8.270 nan 0.000 0.444 126 D N 2.913 123.347 120.400 0.057 0.000 2.316 126 D HA 0.165 4.805 4.640 0.000 0.000 0.245 126 D C 0.674 177.004 176.300 0.049 0.000 1.171 126 D CA -0.316 53.740 54.000 0.093 0.000 0.856 126 D CB 0.981 41.840 40.800 0.097 0.000 1.090 126 D HN 0.484 nan 8.370 nan 0.000 0.476 127 I N 1.882 122.448 120.570 -0.006 0.000 2.585 127 I HA 0.086 4.256 4.170 0.000 0.000 0.254 127 I C 0.798 176.922 176.117 0.011 0.000 1.129 127 I CA 0.838 62.103 61.300 -0.058 0.000 1.455 127 I CB -0.190 37.678 38.000 -0.220 0.000 1.111 127 I HN 0.351 nan 8.210 nan 0.000 0.433 128 I N 1.160 121.726 120.570 -0.007 0.000 2.531 128 I HA 0.159 4.329 4.170 0.000 0.000 0.283 128 I C -0.132 175.997 176.117 0.020 0.000 1.083 128 I CA -0.472 60.818 61.300 -0.017 0.000 1.071 128 I CB 1.909 39.813 38.000 -0.159 0.000 1.210 128 I HN 0.021 nan 8.210 nan 0.000 0.450 129 E N 3.960 124.198 120.200 0.062 0.000 2.436 129 E HA -0.065 4.285 4.350 0.000 0.000 0.262 129 E C 0.109 176.758 176.600 0.082 0.000 1.063 129 E CA 0.039 56.492 56.400 0.088 0.000 0.944 129 E CB 1.042 30.784 29.700 0.069 0.000 0.950 129 E HN 0.590 nan 8.360 nan 0.000 0.444 130 D N 2.052 122.532 120.400 0.132 0.000 2.183 130 D HA -0.131 4.509 4.640 0.000 0.000 0.205 130 D C 1.402 177.741 176.300 0.066 0.000 0.962 130 D CA 0.795 54.873 54.000 0.130 0.000 0.849 130 D CB 0.051 41.013 40.800 0.271 0.000 0.978 130 D HN 0.225 nan 8.370 nan 0.000 0.488 131 L N 0.941 122.194 121.223 0.051 0.000 2.354 131 L HA 0.126 4.466 4.340 0.000 0.000 0.212 131 L C 2.098 178.969 176.870 0.002 0.000 1.091 131 L CA 1.038 55.891 54.840 0.022 0.000 0.828 131 L CB -0.863 41.209 42.059 0.021 0.000 0.973 131 L HN 0.205 nan 8.230 nan 0.000 0.461 132 S N -1.355 114.349 115.700 0.007 0.000 2.562 132 S HA -0.009 4.461 4.470 0.000 0.000 0.221 132 S C 0.980 175.558 174.600 -0.037 0.000 0.975 132 S CA 0.160 58.357 58.200 -0.005 0.000 0.918 132 S CB -0.583 62.625 63.200 0.014 0.000 0.772 132 S HN 0.508 nan 8.310 nan 0.000 0.531 133 T N -2.672 111.847 114.554 -0.058 0.000 2.916 133 T HA 0.794 5.144 4.350 0.000 0.000 0.292 133 T C 0.201 174.758 174.700 -0.238 0.000 1.055 133 T CA -0.405 61.588 62.100 -0.178 0.000 1.009 133 T CB 1.798 70.617 68.868 -0.082 0.000 1.118 133 T HN 0.133 nan 8.240 nan 0.000 0.497 134 A N 0.853 123.400 122.820 -0.454 0.000 2.379 134 A HA 0.426 4.746 4.320 0.000 0.000 0.236 134 A C -0.129 177.307 177.584 -0.246 0.000 1.272 134 A CA -0.640 51.218 52.037 -0.298 0.000 0.886 134 A CB -0.779 18.071 19.000 -0.250 0.000 0.962 134 A HN 0.790 nan 8.150 nan 0.000 0.504 135 Y N -2.002 118.277 120.300 -0.036 0.000 2.301 135 Y HA 0.381 4.931 4.550 0.000 0.000 0.328 135 Y C 0.516 176.409 175.900 -0.012 0.000 1.242 135 Y CA -0.794 57.297 58.100 -0.016 0.000 1.323 135 Y CB 0.794 39.219 38.460 -0.059 0.000 1.266 135 Y HN 0.084 nan 8.280 nan 0.000 0.527 136 C N 4.311 123.761 119.300 0.250 0.000 2.653 136 C HA 0.422 4.882 4.460 0.000 0.000 0.291 136 C C -0.145 174.964 174.990 0.198 0.000 1.064 136 C CA -1.123 58.010 59.018 0.191 0.000 1.469 136 C CB -1.480 26.441 27.740 0.301 0.000 1.861 136 C HN 0.614 nan 8.230 nan 0.000 0.434 137 I N 2.364 122.943 120.570 0.014 0.000 2.379 137 I HA 0.100 4.270 4.170 0.000 0.000 0.290 137 I C 1.008 177.122 176.117 -0.005 0.000 1.063 137 I CA 0.559 61.863 61.300 0.006 0.000 1.351 137 I CB 0.824 38.654 38.000 -0.283 0.000 1.410 137 I HN 0.599 nan 8.210 nan 0.000 0.505 138 D N 3.546 123.996 120.400 0.084 0.000 2.324 138 D HA 0.005 4.645 4.640 0.000 0.000 0.212 138 D C 0.293 176.604 176.300 0.018 0.000 0.984 138 D CA 0.715 54.695 54.000 -0.033 0.000 0.885 138 D CB 0.658 41.416 40.800 -0.070 0.000 0.996 138 D HN 0.563 nan 8.370 nan 0.000 0.505 142 F N 5.112 125.151 119.950 0.147 0.000 2.412 142 F HA 0.541 5.068 4.527 0.000 0.000 0.348 142 F C 0.770 176.555 175.800 -0.025 0.000 1.102 142 F CA 0.023 58.008 58.000 -0.024 0.000 1.196 142 F CB 0.946 39.773 39.000 -0.288 0.000 1.144 142 F HN 0.794 nan 8.300 nan 0.000 0.541 143 D N -0.539 119.956 120.400 0.158 0.000 2.432 143 D HA 0.182 4.822 4.640 0.000 0.000 0.258 143 D C 0.962 177.179 176.300 -0.139 0.000 1.146 143 D CA -0.421 53.658 54.000 0.131 0.000 1.015 143 D CB 0.410 41.352 40.800 0.237 0.000 1.107 143 D HN 0.365 nan 8.370 nan 0.000 0.529 144 S N -0.721 114.995 115.700 0.027 0.000 2.469 144 S HA -0.173 4.297 4.470 0.000 0.000 0.238 144 S C 1.144 175.773 174.600 0.048 0.000 0.998 144 S CA 0.588 58.843 58.200 0.091 0.000 0.957 144 S CB -0.502 62.794 63.200 0.160 0.000 0.764 144 S HN 0.510 nan 8.310 nan 0.000 0.514 145 K N 0.529 120.907 120.400 -0.037 0.000 2.404 145 K HA 0.302 4.623 4.320 0.000 0.000 0.194 145 K C 1.344 177.911 176.600 -0.056 0.000 1.023 145 K CA 0.381 56.676 56.287 0.012 0.000 1.094 145 K CB 0.026 32.554 32.500 0.048 0.000 0.841 145 K HN 0.530 nan 8.250 nan 0.000 0.523 146 G N 0.904 109.443 108.800 -0.434 0.000 2.194 146 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 146 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 146 G C 0.436 175.354 174.900 0.029 0.000 0.987 146 G CA -0.240 44.619 45.100 -0.401 0.000 0.635 146 G HN 0.493 nan 8.290 nan 0.000 0.520 147 G N -0.198 108.631 108.800 0.049 0.000 2.580 147 G HA2 0.846 4.806 3.960 0.000 0.000 0.278 147 G HA3 0.846 4.806 3.960 0.000 0.000 0.278 147 G C -0.322 174.690 174.900 0.187 0.000 1.212 147 G CA -0.160 44.972 45.100 0.053 0.000 0.939 147 G HN 1.457 nan 8.290 nan 0.000 0.513 148 F N -2.676 117.109 119.950 -0.274 0.000 2.693 148 F HA 0.659 5.186 4.527 0.000 0.000 0.309 148 F C -2.029 173.624 175.800 -0.245 0.000 1.129 148 F CA -2.118 55.763 58.000 -0.199 0.000 0.948 148 F CB 1.151 39.881 39.000 -0.450 0.000 1.315 148 F HN 0.403 nan 8.300 nan 0.000 0.447 149 Y N 2.472 122.920 120.300 0.246 0.000 2.360 149 Y HA 0.668 5.218 4.550 0.000 0.000 0.337 149 Y C -0.373 175.687 175.900 0.267 0.000 1.039 149 Y CA -1.231 56.967 58.100 0.163 0.000 1.109 149 Y CB 1.599 40.132 38.460 0.123 0.000 1.201 149 Y HN 0.676 nan 8.280 nan 0.000 0.458 150 F N -0.904 119.195 119.950 0.248 0.000 2.603 150 F HA 0.859 5.386 4.527 0.000 0.000 0.317 150 F C -0.569 175.330 175.800 0.163 0.000 1.066 150 F CA -1.262 56.850 58.000 0.186 0.000 0.941 150 F CB 1.372 40.463 39.000 0.152 0.000 1.291 150 F HN 0.386 nan 8.300 nan 0.000 0.472 151 T N -0.597 114.184 114.554 0.379 0.000 2.795 151 T HA 0.322 4.672 4.350 0.000 0.000 0.282 151 T C -1.064 173.889 174.700 0.421 0.000 0.980 151 T CA -0.616 61.649 62.100 0.274 0.000 1.012 151 T CB 1.292 70.297 68.868 0.227 0.000 0.936 151 T HN 0.691 nan 8.240 nan 0.000 0.457 152 D N 2.037 122.658 120.400 0.369 0.000 2.411 152 D HA 0.184 4.824 4.640 0.000 0.000 0.225 152 D C -0.971 175.533 176.300 0.340 0.000 1.156 152 D CA -1.045 53.212 54.000 0.428 0.000 0.874 152 D CB 0.035 41.142 40.800 0.512 0.000 1.034 152 D HN 0.527 nan 8.370 nan 0.000 0.502 153 F N 5.119 125.177 119.950 0.180 0.000 2.661 153 F HA 0.273 4.800 4.527 0.000 0.000 0.356 153 F C 0.116 175.990 175.800 0.124 0.000 1.244 153 F CA -0.120 57.955 58.000 0.125 0.000 1.290 153 F CB -0.336 38.732 39.000 0.113 0.000 1.677 153 F HN 0.155 nan 8.300 nan 0.000 0.649 154 R N 1.544 122.067 120.500 0.038 0.000 2.771 154 R HA 0.717 5.057 4.340 0.000 0.000 0.274 154 R C 0.124 176.385 176.300 -0.065 0.000 0.987 154 R CA -0.608 55.510 56.100 0.030 0.000 0.908 154 R CB 1.836 32.202 30.300 0.110 0.000 1.213 154 R HN 0.584 nan 8.270 nan 0.000 0.468 155 G N 0.667 109.438 108.800 -0.049 0.000 2.545 155 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 155 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 155 G C -1.456 173.413 174.900 -0.053 0.000 1.314 155 G CA 0.011 45.027 45.100 -0.140 0.000 0.906 155 G HN 0.775 nan 8.290 nan 0.000 0.563 156 Y N -3.794 116.476 120.300 -0.049 0.000 2.871 156 Y HA 0.650 5.200 4.550 0.000 0.000 0.331 156 Y C 1.651 177.539 175.900 -0.021 0.000 1.378 156 Y CA 0.523 58.594 58.100 -0.048 0.000 1.079 156 Y CB 0.037 38.482 38.460 -0.025 0.000 1.441 156 Y HN 1.811 nan 8.280 nan 0.000 0.446 157 S N 0.290 116.174 115.700 0.307 0.000 2.412 157 S HA -0.341 4.130 4.470 0.000 0.000 0.246 157 S C 1.423 176.098 174.600 0.125 0.000 1.073 157 S CA 2.906 61.221 58.200 0.192 0.000 1.186 157 S CB -1.862 61.452 63.200 0.191 0.000 1.084 157 S HN 1.376 nan 8.310 nan 0.000 0.434 158 T N -1.622 113.041 114.554 0.182 0.000 3.163 158 T HA 0.289 4.639 4.350 0.000 0.000 0.252 158 T C 0.281 174.921 174.700 -0.100 0.000 1.056 158 T CA -0.123 62.018 62.100 0.067 0.000 0.947 158 T CB -0.818 68.129 68.868 0.132 0.000 1.016 158 T HN 0.614 nan 8.240 nan 0.000 0.554 159 N N 2.198 120.674 118.700 -0.372 0.000 2.841 159 N HA 0.232 4.972 4.740 0.000 0.000 0.257 159 N C -2.887 172.413 175.510 -0.349 0.000 1.396 159 N CA -1.799 50.943 53.050 -0.513 0.000 0.823 159 N CB 1.483 39.271 38.487 -1.166 0.000 1.162 159 N HN 0.093 nan 8.380 nan 0.000 0.503 160 P HA 0.070 nan 4.420 nan 0.000 0.241 160 P C 0.579 177.831 177.300 -0.079 0.000 1.760 160 P CA -0.060 62.976 63.100 -0.106 0.000 1.081 160 P CB 0.092 31.757 31.700 -0.058 0.000 1.975 161 L N 0.235 121.406 121.223 -0.087 0.000 2.492 161 L HA 0.141 4.481 4.340 0.000 0.000 0.223 161 L C 1.693 178.586 176.870 0.039 0.000 1.132 161 L CA 0.269 55.093 54.840 -0.026 0.000 0.850 161 L CB -0.385 41.655 42.059 -0.032 0.000 0.966 161 L HN 0.256 nan 8.230 nan 0.000 0.454 162 G N -0.565 108.246 108.800 0.018 0.000 2.588 162 G HA2 0.539 4.499 3.960 0.000 0.000 0.281 162 G HA3 0.539 4.499 3.960 0.000 0.000 0.281 162 G C -0.171 174.769 174.900 0.065 0.000 1.236 162 G CA 0.399 45.544 45.100 0.074 0.000 0.969 162 G HN 0.261 nan 8.290 nan 0.000 0.504 163 G N -2.811 106.042 108.800 0.088 0.000 2.320 163 G HA2 0.499 4.459 3.960 0.000 0.000 0.296 163 G HA3 0.499 4.459 3.960 0.000 0.000 0.296 163 G C -1.956 172.871 174.900 -0.122 0.000 1.306 163 G CA -0.236 44.819 45.100 -0.076 0.000 0.836 163 G HN 1.074 nan 8.290 nan 0.000 0.517 164 V N 0.275 119.950 119.914 -0.398 0.000 2.604 164 V HA 0.749 4.869 4.120 0.000 0.000 0.305 164 V C -1.201 174.455 176.094 -0.731 0.000 1.043 164 V CA -0.635 61.441 62.300 -0.373 0.000 0.888 164 V CB 1.319 33.010 31.823 -0.219 0.000 0.995 164 V HN 0.655 nan 8.190 nan 0.000 0.429 165 Y N 2.646 122.565 120.300 -0.634 0.000 2.536 165 Y HA 0.620 5.170 4.550 0.000 0.000 0.347 165 Y C -0.778 174.831 175.900 -0.485 0.000 1.000 165 Y CA -1.025 56.691 58.100 -0.639 0.000 1.051 165 Y CB 1.892 39.728 38.460 -1.040 0.000 1.259 165 Y HN 0.623 nan 8.280 nan 0.000 0.468 166 Y N 1.346 121.470 120.300 -0.293 0.000 2.352 166 Y HA 0.722 5.272 4.550 0.000 0.000 0.339 166 Y C -1.355 174.318 175.900 -0.379 0.000 0.992 166 Y CA -1.342 56.481 58.100 -0.462 0.000 1.100 166 Y CB 1.206 39.355 38.460 -0.518 0.000 1.192 166 Y HN 0.385 nan 8.280 nan 0.000 0.458 167 V N 6.278 125.398 119.914 -1.324 0.000 2.417 167 V HA 0.328 4.448 4.120 0.000 0.000 0.291 167 V C -0.197 175.174 176.094 -1.205 0.000 1.024 167 V CA -0.845 60.820 62.300 -1.058 0.000 0.861 167 V CB 1.313 32.386 31.823 -1.249 0.000 0.985 167 V HN 0.932 nan 8.190 nan 0.000 0.436 168 S N 6.478 121.816 115.700 -0.603 0.000 2.573 168 S HA 0.159 4.629 4.470 0.000 0.000 0.277 168 S C -1.159 173.339 174.600 -0.171 0.000 1.346 168 S CA -0.622 57.390 58.200 -0.314 0.000 1.034 168 S CB 0.486 63.633 63.200 -0.088 0.000 0.879 168 S HN 0.666 nan 8.310 nan 0.000 0.528 169 P HA -0.160 nan 4.420 nan 0.000 0.220 169 P C 0.428 177.453 177.300 -0.459 0.000 1.144 169 P CA 1.618 64.645 63.100 -0.123 0.000 0.800 169 P CB -0.322 31.352 31.700 -0.043 0.000 0.772 170 D N -2.315 117.885 120.400 -0.334 0.000 2.339 170 D HA -0.069 4.571 4.640 0.000 0.000 0.217 170 D C 0.244 176.382 176.300 -0.270 0.000 1.050 170 D CA -0.467 53.303 54.000 -0.383 0.000 0.856 170 D CB -0.902 39.814 40.800 -0.140 0.000 0.922 170 D HN -0.003 nan 8.370 nan 0.000 0.518 171 F N -0.165 119.830 119.950 0.075 0.000 3.057 171 F HA -0.249 4.278 4.527 0.000 0.000 0.287 171 F C 1.200 177.026 175.800 0.043 0.000 0.834 171 F CA -0.037 58.012 58.000 0.082 0.000 1.147 171 F CB -1.946 37.181 39.000 0.211 0.000 1.245 171 F HN 0.176 nan 8.300 nan 0.000 0.509 172 R N -0.972 119.610 120.500 0.137 0.000 2.225 172 R HA 0.236 4.577 4.340 0.000 0.000 0.194 172 R C 0.586 176.925 176.300 0.064 0.000 0.957 172 R CA 0.844 57.000 56.100 0.092 0.000 1.042 172 R CB 0.198 30.530 30.300 0.054 0.000 1.004 172 R HN 0.243 nan 8.270 nan 0.000 0.509 173 T N 1.404 115.978 114.554 0.033 0.000 2.807 173 T HA 0.462 4.812 4.350 0.000 0.000 0.279 173 T C -0.593 174.100 174.700 -0.012 0.000 0.993 173 T CA -0.403 61.710 62.100 0.022 0.000 0.970 173 T CB 2.816 71.696 68.868 0.021 0.000 0.950 173 T HN -0.270 nan 8.240 nan 0.000 0.441 174 V N 3.805 123.741 119.914 0.037 0.000 2.407 174 V HA 0.643 4.763 4.120 0.000 0.000 0.291 174 V C 0.267 176.430 176.094 0.114 0.000 1.018 174 V CA -0.801 61.530 62.300 0.051 0.000 0.842 174 V CB 1.475 33.370 31.823 0.121 0.000 0.996 174 V HN 1.079 nan 8.190 nan 0.000 0.426 175 T N 3.886 118.504 114.554 0.106 0.000 2.824 175 T HA 0.628 4.978 4.350 0.000 0.000 0.282 175 T C -2.871 171.890 174.700 0.102 0.000 0.993 175 T CA -2.386 59.786 62.100 0.121 0.000 0.967 175 T CB 2.431 71.350 68.868 0.086 0.000 0.960 175 T HN 0.429 nan 8.240 nan 0.000 0.441 176 P HA 0.210 nan 4.420 nan 0.000 0.271 176 P C 0.335 177.501 177.300 -0.222 0.000 1.216 176 P CA -0.520 62.440 63.100 -0.233 0.000 0.771 176 P CB 0.861 32.458 31.700 -0.172 0.000 0.864 177 I N 2.813 123.190 120.570 -0.321 0.000 2.899 177 I HA 0.270 4.440 4.170 0.000 0.000 0.257 177 I C 1.344 177.331 176.117 -0.217 0.000 1.115 177 I CA 0.580 61.766 61.300 -0.189 0.000 1.451 177 I CB -0.157 37.781 38.000 -0.103 0.000 1.251 177 I HN 0.346 nan 8.210 nan 0.000 0.456 178 I N 0.247 120.637 120.570 -0.301 0.000 2.722 178 I HA 0.252 4.422 4.170 0.000 0.000 0.292 178 I C -1.206 174.733 176.117 -0.297 0.000 1.267 178 I CA -0.356 60.793 61.300 -0.252 0.000 1.036 178 I CB 2.196 40.060 38.000 -0.227 0.000 1.281 178 I HN 0.106 nan 8.210 nan 0.000 0.423 179 Q N 3.796 123.471 119.800 -0.209 0.000 2.962 179 Q HA 0.510 4.850 4.340 0.000 0.000 0.282 179 Q C -0.435 175.500 176.000 -0.109 0.000 1.058 179 Q CA -0.975 54.731 55.803 -0.161 0.000 0.854 179 Q CB 1.262 29.937 28.738 -0.106 0.000 1.441 179 Q HN 0.698 nan 8.270 nan 0.000 0.497 180 N N -0.113 118.548 118.700 -0.065 0.000 2.780 180 N HA -0.152 4.588 4.740 0.000 0.000 0.247 180 N C -1.788 173.686 175.510 -0.059 0.000 1.076 180 N CA 0.425 53.446 53.050 -0.049 0.000 0.688 180 N CB -0.955 37.511 38.487 -0.035 0.000 0.957 180 N HN 0.384 nan 8.380 nan 0.000 0.551 181 I N 0.080 120.604 120.570 -0.076 0.000 2.406 181 I HA 0.195 4.365 4.170 0.000 0.000 0.290 181 I C 0.147 176.231 176.117 -0.055 0.000 0.999 181 I CA -0.747 60.503 61.300 -0.084 0.000 1.124 181 I CB 1.704 39.599 38.000 -0.176 0.000 1.289 181 I HN 0.017 nan 8.210 nan 0.000 0.441 182 S N 5.422 121.104 115.700 -0.029 0.000 3.455 182 S HA 0.168 4.638 4.470 0.000 0.000 0.288 182 S C -0.117 174.429 174.600 -0.091 0.000 1.231 182 S CA -0.332 57.837 58.200 -0.052 0.000 1.031 182 S CB -0.533 62.663 63.200 -0.008 0.000 1.570 182 S HN 0.508 nan 8.310 nan 0.000 0.519 183 V N 0.342 120.170 119.914 -0.144 0.000 4.139 183 V HA -0.205 3.915 4.120 0.000 0.000 0.423 183 V C 0.601 176.597 176.094 -0.163 0.000 0.673 183 V CA 0.199 62.325 62.300 -0.289 0.000 1.778 183 V CB -2.440 29.070 31.823 -0.522 0.000 2.178 183 V HN 0.902 nan 8.190 nan 0.000 0.486 184 A N 3.457 126.255 122.820 -0.036 0.000 2.440 184 A HA 0.683 5.003 4.320 0.000 0.000 0.251 184 A C 0.837 178.530 177.584 0.182 0.000 1.089 184 A CA 0.778 52.844 52.037 0.049 0.000 0.779 184 A CB 0.723 19.756 19.000 0.055 0.000 1.022 184 A HN 0.866 nan 8.150 nan 0.000 0.492 185 N N 1.724 120.532 118.700 0.180 0.000 3.261 185 N HA 0.159 4.899 4.740 0.000 0.000 0.217 185 N C 0.844 176.450 175.510 0.160 0.000 1.152 185 N CA 0.888 54.097 53.050 0.265 0.000 1.153 185 N CB 0.036 38.655 38.487 0.219 0.000 1.474 185 N HN 0.726 nan 8.380 nan 0.000 0.577 186 G N 1.080 109.940 108.800 0.099 0.000 2.476 186 G HA2 0.555 4.515 3.960 0.000 0.000 0.269 186 G HA3 0.555 4.515 3.960 0.000 0.000 0.269 186 G C -0.720 174.243 174.900 0.105 0.000 1.195 186 G CA -0.228 44.914 45.100 0.071 0.000 0.843 186 G HN 0.413 nan 8.290 nan 0.000 0.545 187 I N -0.087 120.551 120.570 0.115 0.000 2.842 187 I HA 0.673 4.843 4.170 0.000 0.000 0.297 187 I C -0.877 175.334 176.117 0.158 0.000 1.380 187 I CA -0.753 60.628 61.300 0.135 0.000 1.018 187 I CB 2.105 40.181 38.000 0.127 0.000 1.311 187 I HN 0.880 nan 8.210 nan 0.000 0.439 188 A N 6.639 129.569 122.820 0.183 0.000 2.605 188 A HA 0.722 5.042 4.320 0.000 0.000 0.294 188 A C -2.257 175.449 177.584 0.202 0.000 1.062 188 A CA -0.511 51.654 52.037 0.214 0.000 0.682 188 A CB 1.586 20.726 19.000 0.235 0.000 1.278 188 A HN 0.628 nan 8.150 nan 0.000 0.410 189 L N 1.789 123.110 121.223 0.164 0.000 2.325 189 L HA 0.551 4.891 4.340 0.000 0.000 0.278 189 L C 1.030 177.968 176.870 0.113 0.000 1.023 189 L CA -0.653 54.233 54.840 0.078 0.000 0.811 189 L CB 2.170 44.266 42.059 0.061 0.000 1.249 189 L HN 0.994 nan 8.230 nan 0.000 0.431 190 S N -0.691 115.057 115.700 0.080 0.000 2.596 190 S HA 0.030 4.500 4.470 0.000 0.000 0.260 190 S C 1.301 175.869 174.600 -0.053 0.000 1.336 190 S CA -0.036 58.210 58.200 0.078 0.000 0.993 190 S CB 1.040 64.283 63.200 0.071 0.000 0.923 190 S HN 0.816 nan 8.310 nan 0.000 0.567 191 T N -1.431 113.044 114.554 -0.132 0.000 2.759 191 T HA -0.196 4.154 4.350 0.000 0.000 0.269 191 T C 1.004 175.707 174.700 0.005 0.000 1.042 191 T CA 1.517 63.508 62.100 -0.182 0.000 1.140 191 T CB -0.944 67.859 68.868 -0.108 0.000 0.864 191 T HN 0.829 nan 8.240 nan 0.000 0.455 192 D N 1.255 121.660 120.400 0.008 0.000 2.339 192 D HA 0.019 4.659 4.640 0.000 0.000 0.217 192 D C 0.616 176.925 176.300 0.016 0.000 1.050 192 D CA 0.060 54.074 54.000 0.023 0.000 0.856 192 D CB -0.735 40.070 40.800 0.009 0.000 0.922 192 D HN 0.676 nan 8.370 nan 0.000 0.518 193 E N -0.559 119.647 120.200 0.010 0.000 2.883 193 E HA -0.282 4.068 4.350 0.000 0.000 0.271 193 E C 0.523 177.088 176.600 -0.058 0.000 1.049 193 E CA 0.737 57.135 56.400 -0.003 0.000 0.817 193 E CB -1.438 28.293 29.700 0.051 0.000 1.407 193 E HN 0.465 nan 8.360 nan 0.000 0.434 194 K N 0.054 120.407 120.400 -0.078 0.000 2.354 194 K HA 0.181 4.501 4.320 0.000 0.000 0.194 194 K C 0.255 176.747 176.600 -0.179 0.000 1.038 194 K CA 0.344 56.564 56.287 -0.112 0.000 1.052 194 K CB 1.172 33.621 32.500 -0.086 0.000 0.861 194 K HN -0.092 nan 8.250 nan 0.000 0.535 195 V N 1.967 121.754 119.914 -0.212 0.000 2.588 195 V HA 0.312 4.432 4.120 0.000 0.000 0.304 195 V C -1.261 174.580 176.094 -0.422 0.000 1.042 195 V CA -1.039 61.044 62.300 -0.360 0.000 0.877 195 V CB 1.950 33.519 31.823 -0.422 0.000 0.996 195 V HN 0.000 nan 8.190 nan 0.000 0.425 196 L N 4.814 125.733 121.223 -0.507 0.000 2.333 196 L HA 0.681 5.021 4.340 0.000 0.000 0.280 196 L C -1.353 175.258 176.870 -0.430 0.000 1.004 196 L CA -0.138 54.446 54.840 -0.426 0.000 0.820 196 L CB 1.404 43.192 42.059 -0.452 0.000 1.247 196 L HN 0.649 nan 8.230 nan 0.000 0.416 197 W N 5.039 126.279 121.300 -0.101 0.000 2.469 197 W HA 0.731 5.391 4.660 0.000 0.000 0.320 197 W C -0.795 175.706 176.519 -0.029 0.000 1.086 197 W CA -0.652 56.659 57.345 -0.056 0.000 1.211 197 W CB 1.747 31.184 29.460 -0.039 0.000 1.298 197 W HN 0.226 nan 8.180 nan 0.000 0.525 198 V N 2.321 122.379 119.914 0.241 0.000 2.760 198 V HA 0.531 4.651 4.120 0.000 0.000 0.309 198 V C -0.129 176.103 176.094 0.231 0.000 1.077 198 V CA -1.089 61.310 62.300 0.165 0.000 0.910 198 V CB 1.952 33.796 31.823 0.035 0.000 1.008 198 V HN 0.535 nan 8.190 nan 0.000 0.424 199 T N 0.190 114.848 114.554 0.173 0.000 2.824 199 T HA 0.633 4.983 4.350 0.000 0.000 0.280 199 T C -0.519 174.267 174.700 0.142 0.000 0.995 199 T CA -0.613 61.586 62.100 0.166 0.000 1.009 199 T CB 1.868 70.762 68.868 0.043 0.000 0.955 199 T HN 0.770 nan 8.240 nan 0.000 0.452 200 E N 2.463 122.770 120.200 0.179 0.000 2.063 200 E HA 0.265 4.615 4.350 0.000 0.000 0.265 200 E C 0.560 177.191 176.600 0.051 0.000 0.919 200 E CA -0.543 55.931 56.400 0.124 0.000 0.756 200 E CB 0.573 30.414 29.700 0.234 0.000 1.120 200 E HN 0.782 nan 8.360 nan 0.000 0.414 201 T N 1.687 116.236 114.554 -0.008 0.000 2.674 201 T HA -0.192 4.158 4.350 0.000 0.000 0.265 201 T C 1.773 176.469 174.700 -0.005 0.000 1.039 201 T CA 2.044 64.126 62.100 -0.030 0.000 1.150 201 T CB -0.282 68.558 68.868 -0.047 0.000 0.864 201 T HN 0.649 nan 8.240 nan 0.000 0.427 202 T N -0.453 114.092 114.554 -0.016 0.000 3.160 202 T HA 0.416 4.766 4.350 0.000 0.000 0.257 202 T C 1.433 176.177 174.700 0.074 0.000 1.147 202 T CA 0.597 62.717 62.100 0.033 0.000 1.064 202 T CB -0.151 68.740 68.868 0.037 0.000 0.949 202 T HN 0.332 nan 8.240 nan 0.000 0.526 203 A N 0.876 123.743 122.820 0.079 0.000 2.508 203 A HA 0.411 4.731 4.320 0.000 0.000 0.250 203 A C 0.728 178.396 177.584 0.139 0.000 1.208 203 A CA -0.395 51.708 52.037 0.109 0.000 0.960 203 A CB -0.034 19.029 19.000 0.104 0.000 1.099 203 A HN 0.338 nan 8.150 nan 0.000 0.542 204 N N 0.505 119.288 118.700 0.137 0.000 2.714 204 N HA -0.134 4.606 4.740 0.000 0.000 0.253 204 N C -0.630 175.066 175.510 0.311 0.000 1.024 204 N CA 1.001 54.184 53.050 0.222 0.000 0.726 204 N CB -0.804 37.825 38.487 0.237 0.000 0.908 204 N HN 0.705 nan 8.380 nan 0.000 0.542 205 R N -0.125 120.513 120.500 0.230 0.000 2.744 205 R HA 0.569 4.909 4.340 0.000 0.000 0.279 205 R C -0.521 175.865 176.300 0.143 0.000 0.977 205 R CA -0.986 55.111 56.100 -0.005 0.000 0.906 205 R CB 1.701 31.804 30.300 -0.327 0.000 1.197 205 R HN 0.068 nan 8.270 nan 0.000 0.463 206 L N 2.327 123.499 121.223 -0.086 0.000 2.296 206 L HA 0.375 4.715 4.340 0.000 0.000 0.286 206 L C -0.833 175.907 176.870 -0.216 0.000 1.023 206 L CA -0.198 54.652 54.840 0.017 0.000 0.812 206 L CB 0.971 42.908 42.059 -0.204 0.000 1.223 206 L HN 0.517 nan 8.230 nan 0.000 0.421 207 H N 5.071 124.160 119.070 0.031 0.000 2.457 207 H HA 0.442 4.998 4.556 0.000 0.000 0.335 207 H C -0.726 174.566 175.328 -0.060 0.000 1.115 207 H CA -0.612 55.413 56.048 -0.039 0.000 1.219 207 H CB 1.936 31.666 29.762 -0.053 0.000 1.471 207 H HN 0.489 nan 8.280 nan 0.000 0.491 208 R N 3.922 124.359 120.500 -0.105 0.000 2.409 208 R HA 0.376 4.716 4.340 0.000 0.000 0.313 208 R C -1.237 174.856 176.300 -0.345 0.000 0.953 208 R CA -0.660 55.177 56.100 -0.439 0.000 0.849 208 R CB 0.560 30.546 30.300 -0.523 0.000 1.171 208 R HN 0.570 nan 8.270 nan 0.000 0.458 209 I N 3.681 124.010 120.570 -0.402 0.000 2.382 209 I HA 0.333 4.503 4.170 0.000 0.000 0.285 209 I C 0.093 176.016 176.117 -0.323 0.000 1.007 209 I CA -0.743 60.381 61.300 -0.293 0.000 1.142 209 I CB 1.954 39.809 38.000 -0.242 0.000 1.289 209 I HN 0.582 nan 8.210 nan 0.000 0.453 210 A N 8.139 130.801 122.820 -0.262 0.000 2.354 210 A HA 0.681 5.001 4.320 0.000 0.000 0.281 210 A C -0.354 177.106 177.584 -0.207 0.000 1.174 210 A CA -0.222 51.673 52.037 -0.238 0.000 0.828 210 A CB 0.184 19.061 19.000 -0.206 0.000 1.099 210 A HN 0.708 nan 8.150 nan 0.000 0.516 211 L N 2.284 123.389 121.223 -0.197 0.000 2.334 211 L HA 0.397 4.737 4.340 0.000 0.000 0.275 211 L C 0.524 177.311 176.870 -0.138 0.000 1.036 211 L CA -0.908 53.833 54.840 -0.166 0.000 0.807 211 L CB 1.101 43.060 42.059 -0.167 0.000 1.231 211 L HN 0.645 nan 8.230 nan 0.000 0.438 212 E N 0.820 120.945 120.200 -0.125 0.000 2.397 212 E HA -0.001 4.349 4.350 0.000 0.000 0.254 212 E C 0.133 176.678 176.600 -0.091 0.000 1.231 212 E CA -0.086 56.250 56.400 -0.106 0.000 0.954 212 E CB 0.625 30.267 29.700 -0.098 0.000 1.024 212 E HN 0.531 nan 8.360 nan 0.000 0.481 213 D N 0.440 120.796 120.400 -0.074 0.000 2.221 213 D HA -0.175 4.466 4.640 0.000 0.000 0.204 213 D C 1.059 177.321 176.300 -0.064 0.000 0.982 213 D CA 1.278 55.242 54.000 -0.060 0.000 0.857 213 D CB -0.020 40.753 40.800 -0.045 0.000 0.934 213 D HN 0.413 nan 8.370 nan 0.000 0.475 214 D N -0.421 119.935 120.400 -0.074 0.000 2.371 214 D HA -0.014 4.627 4.640 0.000 0.000 0.221 214 D C 1.741 177.958 176.300 -0.137 0.000 0.986 214 D CA 0.928 54.878 54.000 -0.084 0.000 0.899 214 D CB -0.605 40.150 40.800 -0.075 0.000 0.902 214 D HN 0.238 nan 8.370 nan 0.000 0.530 215 G N -0.107 108.612 108.800 -0.136 0.000 2.168 215 G HA2 -0.325 3.635 3.960 0.000 0.000 0.263 215 G HA3 -0.325 3.635 3.960 0.000 0.000 0.263 215 G C 0.952 175.714 174.900 -0.230 0.000 0.977 215 G CA 1.307 46.306 45.100 -0.168 0.000 0.659 215 G HN 1.023 nan 8.290 nan 0.000 0.533 216 V N -4.421 115.373 119.914 -0.200 0.000 3.485 216 V HA 0.477 4.597 4.120 0.000 0.000 0.280 216 V C 0.743 176.774 176.094 -0.104 0.000 1.495 216 V CA 0.972 63.173 62.300 -0.166 0.000 1.018 216 V CB 0.621 32.347 31.823 -0.163 0.000 0.818 216 V HN 0.262 nan 8.190 nan 0.000 0.436 217 T N 3.046 117.538 114.554 -0.104 0.000 2.795 217 T HA 0.666 5.016 4.350 0.000 0.000 0.282 217 T C -0.117 174.516 174.700 -0.111 0.000 0.980 217 T CA -0.061 61.983 62.100 -0.094 0.000 1.012 217 T CB 1.802 70.620 68.868 -0.083 0.000 0.936 217 T HN 0.232 nan 8.240 nan 0.000 0.457 218 I N 3.376 123.878 120.570 -0.113 0.000 2.441 218 I HA 0.134 4.304 4.170 0.000 0.000 0.287 218 I C 1.080 177.107 176.117 -0.149 0.000 1.049 218 I CA -0.600 60.621 61.300 -0.133 0.000 1.381 218 I CB 0.725 38.652 38.000 -0.122 0.000 1.409 218 I HN 0.515 nan 8.210 nan 0.000 0.523 219 Q N 7.246 126.936 119.800 -0.184 0.000 2.479 219 Q HA 0.109 4.449 4.340 0.000 0.000 0.267 219 Q C -2.066 173.746 176.000 -0.312 0.000 1.071 219 Q CA -1.400 54.261 55.803 -0.238 0.000 0.935 219 Q CB -0.044 28.536 28.738 -0.265 0.000 1.295 219 Q HN 0.377 nan 8.270 nan 0.000 0.476 220 P HA -0.128 nan 4.420 nan 0.000 0.264 220 P C -0.516 176.200 177.300 -0.974 0.000 1.193 220 P CA 0.320 63.111 63.100 -0.516 0.000 0.763 220 P CB -0.109 31.297 31.700 -0.490 0.000 0.810 221 F N 0.599 120.523 119.950 -0.043 0.000 3.019 221 F HA -0.198 4.329 4.527 0.000 0.000 0.259 221 F C 0.903 176.670 175.800 -0.055 0.000 0.976 221 F CA 0.522 58.496 58.000 -0.043 0.000 0.876 221 F CB -2.828 36.152 39.000 -0.033 0.000 0.784 221 F HN 0.384 nan 8.300 nan 0.000 0.786 222 G N -0.274 108.443 108.800 -0.139 0.000 2.777 222 G HA2 0.395 4.356 3.960 0.000 0.000 0.211 222 G HA3 0.395 4.356 3.960 0.000 0.000 0.211 222 G C 0.595 175.429 174.900 -0.109 0.000 1.149 222 G CA 0.254 45.261 45.100 -0.154 0.000 0.785 222 G HN 1.056 nan 8.290 nan 0.000 0.536 223 A N 1.225 124.006 122.820 -0.066 0.000 2.260 223 A HA 0.658 4.978 4.320 0.000 0.000 0.312 223 A C 0.472 178.047 177.584 -0.015 0.000 1.321 223 A CA 0.054 52.057 52.037 -0.055 0.000 0.928 223 A CB 0.154 19.128 19.000 -0.043 0.000 1.158 223 A HN 0.386 nan 8.150 nan 0.000 0.542 224 T N -0.775 113.753 114.554 -0.044 0.000 2.858 224 T HA 0.750 5.100 4.350 0.000 0.000 0.285 224 T C -0.396 174.237 174.700 -0.112 0.000 1.052 224 T CA -0.639 61.433 62.100 -0.048 0.000 1.009 224 T CB 1.106 69.947 68.868 -0.044 0.000 1.241 224 T HN 0.351 nan 8.240 nan 0.000 0.542 225 I N 2.411 122.890 120.570 -0.151 0.000 2.595 225 I HA 0.290 4.460 4.170 0.000 0.000 0.275 225 I C -1.531 174.456 176.117 -0.217 0.000 1.092 225 I CA -2.198 58.925 61.300 -0.294 0.000 1.145 225 I CB 2.111 39.857 38.000 -0.422 0.000 1.276 225 I HN 0.602 nan 8.210 nan 0.000 0.497 226 P HA -0.092 nan 4.420 nan 0.000 0.229 226 P C -0.304 176.937 177.300 -0.099 0.000 1.160 226 P CA 1.069 64.090 63.100 -0.130 0.000 0.777 226 P CB 0.444 32.091 31.700 -0.089 0.000 0.814 227 Y N -0.938 119.128 120.300 -0.390 0.000 2.519 227 Y HA 0.426 4.976 4.550 0.000 0.000 0.336 227 Y C -1.380 174.192 175.900 -0.546 0.000 1.089 227 Y CA -1.378 56.472 58.100 -0.417 0.000 1.025 227 Y CB 1.259 39.371 38.460 -0.579 0.000 1.318 227 Y HN -0.310 nan 8.280 nan 0.000 0.452 228 Y N 5.854 125.695 120.300 -0.765 0.000 2.356 228 Y HA 0.422 4.972 4.550 0.000 0.000 0.334 228 Y C -0.498 175.026 175.900 -0.627 0.000 0.958 228 Y CA -0.702 57.101 58.100 -0.495 0.000 1.196 228 Y CB 0.462 38.733 38.460 -0.316 0.000 1.137 228 Y HN 0.452 nan 8.280 nan 0.000 0.485 229 F N 0.848 120.767 119.950 -0.053 0.000 2.408 229 F HA 0.395 4.922 4.527 0.000 0.000 0.303 229 F C 0.998 176.835 175.800 0.062 0.000 1.268 229 F CA 0.162 58.222 58.000 0.100 0.000 1.218 229 F CB 0.578 39.694 39.000 0.194 0.000 1.283 229 F HN 0.233 nan 8.300 nan 0.000 0.545 230 T N -0.671 114.079 114.554 0.327 0.000 2.894 230 T HA 0.595 4.945 4.350 0.000 0.000 0.309 230 T C -0.720 174.086 174.700 0.176 0.000 1.208 230 T CA 0.083 62.297 62.100 0.190 0.000 1.016 230 T CB 1.136 70.076 68.868 0.121 0.000 1.192 230 T HN 1.346 nan 8.240 nan 0.000 0.491 231 G N 2.288 111.170 108.800 0.138 0.000 2.663 231 G HA2 0.002 3.962 3.960 0.000 0.000 0.686 231 G HA3 0.002 3.962 3.960 0.000 0.000 0.686 231 G C -0.953 174.034 174.900 0.145 0.000 1.246 231 G CA -0.449 44.728 45.100 0.129 0.000 0.795 231 G HN 1.114 nan 8.290 nan 0.000 0.627 232 H N 0.965 120.061 119.070 0.043 0.000 2.548 232 H HA 0.401 4.957 4.556 0.000 0.000 0.331 232 H C 1.132 176.474 175.328 0.023 0.000 1.093 232 H CA 0.409 56.481 56.048 0.040 0.000 1.367 232 H CB 1.497 31.274 29.762 0.026 0.000 1.455 232 H HN 0.706 nan 8.280 nan 0.000 0.519 233 E N 2.467 122.435 120.200 -0.386 0.000 2.057 233 E HA 0.202 4.552 4.350 0.000 0.000 0.190 233 E C 0.358 176.906 176.600 -0.087 0.000 0.969 233 E CA 0.613 56.731 56.400 -0.469 0.000 0.812 233 E CB 0.485 29.989 29.700 -0.327 0.000 0.777 233 E HN 0.887 nan 8.360 nan 0.000 0.455 234 G N 0.058 108.835 108.800 -0.039 0.000 2.315 234 G HA2 0.098 4.058 3.960 0.000 0.000 0.294 234 G HA3 0.098 4.058 3.960 0.000 0.000 0.294 234 G C -2.974 171.835 174.900 -0.151 0.000 1.300 234 G CA -0.986 44.080 45.100 -0.057 0.000 0.843 234 G HN -0.116 nan 8.290 nan 0.000 0.527 235 P HA 0.200 nan 4.420 nan 0.000 0.268 235 P C -0.754 176.430 177.300 -0.194 0.000 1.205 235 P CA 0.444 63.223 63.100 -0.535 0.000 0.771 235 P CB 2.119 33.156 31.700 -1.104 0.000 0.858 236 D N 0.839 121.169 120.400 -0.117 0.000 2.876 236 D HA 0.158 4.798 4.640 0.000 0.000 0.197 236 D C -0.088 176.177 176.300 -0.058 0.000 1.304 236 D CA -0.295 53.684 54.000 -0.035 0.000 1.152 236 D CB 0.856 41.669 40.800 0.021 0.000 1.169 236 D HN 0.266 nan 8.370 nan 0.000 0.567 237 S N -0.750 114.884 115.700 -0.110 0.000 2.584 237 S HA 0.375 4.845 4.470 0.000 0.000 0.270 237 S C 0.341 174.814 174.600 -0.212 0.000 1.346 237 S CA -0.412 57.640 58.200 -0.247 0.000 1.018 237 S CB 0.487 63.282 63.200 -0.674 0.000 0.899 237 S HN 0.574 nan 8.310 nan 0.000 0.542 238 C N -0.124 119.078 119.300 -0.163 0.000 3.288 238 C HA 0.944 5.404 4.460 0.000 0.000 0.318 238 C C -0.467 174.562 174.990 0.065 0.000 1.356 238 C CA -1.287 57.720 59.018 -0.019 0.000 1.359 238 C CB 0.257 28.021 27.740 0.040 0.000 1.688 238 C HN 1.205 nan 8.230 nan 0.000 0.467 239 C N 1.042 120.440 119.300 0.163 0.000 3.288 239 C HA 0.891 5.351 4.460 0.000 0.000 0.318 239 C C -0.459 174.724 174.990 0.322 0.000 1.356 239 C CA -0.668 58.496 59.018 0.243 0.000 1.359 239 C CB 0.459 28.361 27.740 0.271 0.000 1.688 239 C HN 1.412 nan 8.230 nan 0.000 0.467 240 I N 0.138 120.895 120.570 0.311 0.000 3.100 240 I HA 0.933 5.103 4.170 0.000 0.000 0.312 240 I C -0.607 175.709 176.117 0.332 0.000 1.063 240 I CA -0.350 61.135 61.300 0.309 0.000 1.031 240 I CB 1.657 39.740 38.000 0.138 0.000 1.243 240 I HN 0.887 nan 8.210 nan 0.000 0.483 241 D N 0.202 120.761 120.400 0.264 0.000 2.553 241 D HA 0.258 4.898 4.640 0.000 0.000 0.249 241 D C 0.660 176.962 176.300 0.002 0.000 1.062 241 D CA -0.347 53.637 54.000 -0.027 0.000 1.085 241 D CB 1.256 42.026 40.800 -0.051 0.000 1.350 241 D HN 0.621 nan 8.370 nan 0.000 0.575 242 S N -1.114 114.550 115.700 -0.061 0.000 2.500 242 S HA -0.149 4.321 4.470 0.000 0.000 0.239 242 S C 0.551 175.173 174.600 0.037 0.000 0.989 242 S CA 0.773 58.987 58.200 0.023 0.000 0.951 242 S CB -0.373 62.825 63.200 -0.004 0.000 0.759 242 S HN 0.444 nan 8.310 nan 0.000 0.523 243 D N 1.218 121.654 120.400 0.060 0.000 2.328 243 D HA 0.173 4.813 4.640 0.000 0.000 0.221 243 D C -0.063 176.273 176.300 0.060 0.000 1.072 243 D CA 0.106 54.152 54.000 0.077 0.000 0.850 243 D CB -0.157 40.739 40.800 0.160 0.000 0.922 243 D HN 0.223 nan 8.370 nan 0.000 0.516 244 D N 0.387 120.819 120.400 0.054 0.000 2.981 244 D HA -0.152 4.488 4.640 0.000 0.000 0.223 244 D C -0.391 175.934 176.300 0.041 0.000 1.151 244 D CA 0.472 54.508 54.000 0.059 0.000 0.827 244 D CB -1.004 39.842 40.800 0.077 0.000 1.101 244 D HN 0.291 nan 8.370 nan 0.000 0.426 245 N N 0.623 119.351 118.700 0.047 0.000 2.530 245 N HA 0.332 5.072 4.740 0.000 0.000 0.277 245 N C 0.232 175.693 175.510 -0.082 0.000 1.168 245 N CA -0.125 52.882 53.050 -0.071 0.000 0.979 245 N CB 1.303 39.729 38.487 -0.102 0.000 1.141 245 N HN 0.250 nan 8.380 nan 0.000 0.459 246 L N 2.553 123.607 121.223 -0.281 0.000 2.296 246 L HA 0.374 4.714 4.340 0.000 0.000 0.286 246 L C -1.147 175.625 176.870 -0.163 0.000 1.023 246 L CA -0.740 53.952 54.840 -0.247 0.000 0.812 246 L CB 0.550 42.219 42.059 -0.649 0.000 1.223 246 L HN 0.499 nan 8.230 nan 0.000 0.421 247 Y N 3.721 124.052 120.300 0.053 0.000 2.334 247 Y HA 0.413 4.963 4.550 0.000 0.000 0.336 247 Y C -0.049 175.887 175.900 0.059 0.000 0.960 247 Y CA -0.768 57.375 58.100 0.072 0.000 1.164 247 Y CB 1.889 40.380 38.460 0.051 0.000 1.155 247 Y HN 0.159 nan 8.280 nan 0.000 0.478 248 V N 4.060 124.094 119.914 0.200 0.000 2.378 248 V HA 0.648 4.768 4.120 0.000 0.000 0.288 248 V C 0.324 176.471 176.094 0.088 0.000 1.016 248 V CA -0.963 61.427 62.300 0.149 0.000 0.840 248 V CB 0.941 32.922 31.823 0.264 0.000 0.994 248 V HN 0.937 nan 8.190 nan 0.000 0.431 252 G N 3.721 112.124 108.800 -0.663 0.000 2.179 252 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 252 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 252 G C 0.408 175.188 174.900 -0.200 0.000 0.977 252 G CA 0.684 45.498 45.100 -0.476 0.000 0.641 252 G HN 0.625 nan 8.290 nan 0.000 0.533 253 Q N -0.622 119.094 119.800 -0.140 0.000 2.214 253 Q HA 0.417 4.757 4.340 0.000 0.000 0.229 253 Q C 1.547 177.511 176.000 -0.060 0.000 0.835 253 Q CA 0.165 55.931 55.803 -0.061 0.000 0.953 253 Q CB 1.157 29.885 28.738 -0.016 0.000 1.131 253 Q HN 1.462 nan 8.270 nan 0.000 0.501 254 G N 2.922 111.670 108.800 -0.088 0.000 2.366 254 G HA2 -0.314 3.646 3.960 0.000 0.000 0.299 254 G HA3 -0.314 3.646 3.960 0.000 0.000 0.299 254 G C -0.160 174.689 174.900 -0.085 0.000 1.020 254 G CA 0.988 46.032 45.100 -0.093 0.000 1.026 254 G HN 0.400 nan 8.290 nan 0.000 0.512 255 R N -2.832 117.633 120.500 -0.059 0.000 2.728 255 R HA 0.797 5.137 4.340 0.000 0.000 0.274 255 R C -1.316 174.975 176.300 -0.014 0.000 1.030 255 R CA -1.086 54.989 56.100 -0.042 0.000 0.876 255 R CB 1.217 31.507 30.300 -0.017 0.000 1.259 255 R HN 0.455 nan 8.270 nan 0.000 0.468 256 V N 1.440 121.350 119.914 -0.005 0.000 2.709 256 V HA 0.501 4.621 4.120 0.000 0.000 0.308 256 V C -0.817 175.285 176.094 0.014 0.000 1.062 256 V CA -0.739 61.577 62.300 0.026 0.000 0.901 256 V CB 1.924 33.770 31.823 0.038 0.000 1.003 256 V HN 0.523 nan 8.190 nan 0.000 0.425 257 L N 4.405 125.650 121.223 0.036 0.000 2.325 257 L HA 0.736 5.076 4.340 0.000 0.000 0.278 257 L C -0.825 175.902 176.870 -0.238 0.000 1.023 257 L CA -0.825 53.950 54.840 -0.110 0.000 0.811 257 L CB 2.164 44.203 42.059 -0.033 0.000 1.249 257 L HN 0.387 nan 8.230 nan 0.000 0.431 258 V N 2.483 122.105 119.914 -0.486 0.000 2.495 258 V HA 0.503 4.623 4.120 0.000 0.000 0.298 258 V C -0.630 174.990 176.094 -0.790 0.000 1.031 258 V CA -0.584 61.396 62.300 -0.534 0.000 0.871 258 V CB 1.629 33.220 31.823 -0.386 0.000 0.988 258 V HN 0.395 nan 8.190 nan 0.000 0.432 259 F N 2.461 122.163 119.950 -0.412 0.000 2.561 259 F HA 0.578 5.105 4.527 0.000 0.000 0.321 259 F C 0.514 176.095 175.800 -0.366 0.000 1.065 259 F CA -0.885 56.883 58.000 -0.387 0.000 0.934 259 F CB 1.632 40.348 39.000 -0.473 0.000 1.215 259 F HN 0.646 nan 8.300 nan 0.000 0.471 260 N N 0.796 119.455 118.700 -0.068 0.000 2.366 260 N HA 0.147 4.887 4.740 0.000 0.000 0.277 260 N C 0.566 176.087 175.510 0.020 0.000 1.275 260 N CA -0.679 52.328 53.050 -0.072 0.000 0.964 260 N CB 0.247 38.706 38.487 -0.046 0.000 1.167 260 N HN 0.696 nan 8.380 nan 0.000 0.568 261 K N -0.722 119.721 120.400 0.072 0.000 2.281 261 K HA -0.086 4.234 4.320 0.000 0.000 0.203 261 K C 0.987 177.797 176.600 0.349 0.000 1.046 261 K CA 1.093 57.506 56.287 0.210 0.000 0.938 261 K CB -0.115 32.472 32.500 0.145 0.000 0.737 261 K HN 0.407 nan 8.250 nan 0.000 0.458 262 R N 0.082 120.756 120.500 0.290 0.000 2.317 262 R HA 0.069 4.409 4.340 0.000 0.000 0.208 262 R C 0.556 177.100 176.300 0.407 0.000 0.914 262 R CA 0.469 56.781 56.100 0.354 0.000 1.060 262 R CB 0.459 30.970 30.300 0.353 0.000 1.015 262 R HN 0.578 nan 8.270 nan 0.000 0.498 263 G N 0.306 109.328 108.800 0.370 0.000 2.141 263 G HA2 -0.292 3.668 3.960 0.000 0.000 0.242 263 G HA3 -0.292 3.668 3.960 0.000 0.000 0.242 263 G C -0.332 174.602 174.900 0.057 0.000 0.982 263 G CA -0.322 44.882 45.100 0.173 0.000 0.662 263 G HN 0.295 nan 8.290 nan 0.000 0.527 264 Y N 1.395 121.770 120.300 0.126 0.000 2.323 264 Y HA 0.493 5.043 4.550 0.000 0.000 0.331 264 Y C -1.571 174.312 175.900 -0.028 0.000 1.092 264 Y CA -2.158 55.993 58.100 0.086 0.000 1.150 264 Y CB 1.618 40.097 38.460 0.033 0.000 1.200 264 Y HN -0.009 nan 8.280 nan 0.000 0.472 265 P HA 0.076 nan 4.420 nan 0.000 0.271 265 P C 0.144 177.290 177.300 -0.257 0.000 1.216 265 P CA 0.434 63.212 63.100 -0.537 0.000 0.771 265 P CB 1.006 32.369 31.700 -0.561 0.000 0.864 266 I N -0.309 120.075 120.570 -0.310 0.000 4.670 266 I HA 0.523 4.693 4.170 0.000 0.000 0.339 266 I C 0.325 176.453 176.117 0.019 0.000 1.310 266 I CA -0.326 60.887 61.300 -0.145 0.000 1.288 266 I CB 0.946 38.791 38.000 -0.258 0.000 1.427 266 I HN 0.331 nan 8.210 nan 0.000 0.494 267 G N 1.173 109.938 108.800 -0.059 0.000 2.698 267 G HA2 0.572 4.532 3.960 0.000 0.000 0.293 267 G HA3 0.572 4.532 3.960 0.000 0.000 0.293 267 G C -2.221 172.623 174.900 -0.094 0.000 1.437 267 G CA -0.420 44.706 45.100 0.043 0.000 0.852 267 G HN 0.183 nan 8.290 nan 0.000 0.499 268 Q N 0.028 119.789 119.800 -0.066 0.000 2.289 268 Q HA 0.621 4.961 4.340 0.000 0.000 0.270 268 Q C -1.625 174.340 176.000 -0.058 0.000 1.038 268 Q CA -0.697 55.065 55.803 -0.068 0.000 0.812 268 Q CB 2.245 30.953 28.738 -0.050 0.000 1.300 268 Q HN 0.514 nan 8.270 nan 0.000 0.427 269 I N 4.784 125.324 120.570 -0.050 0.000 2.382 269 I HA 0.355 4.525 4.170 0.000 0.000 0.286 269 I C -0.705 175.374 176.117 -0.062 0.000 1.002 269 I CA -0.573 60.693 61.300 -0.057 0.000 1.135 269 I CB 1.354 39.324 38.000 -0.049 0.000 1.288 269 I HN 0.452 nan 8.210 nan 0.000 0.448 270 L N 6.081 127.262 121.223 -0.070 0.000 2.325 270 L HA 0.529 4.869 4.340 0.000 0.000 0.279 270 L C -0.326 176.457 176.870 -0.145 0.000 1.054 270 L CA -0.933 53.856 54.840 -0.085 0.000 0.804 270 L CB 1.405 43.429 42.059 -0.058 0.000 1.200 270 L HN 0.368 nan 8.230 nan 0.000 0.436 271 I N 2.901 123.352 120.570 -0.198 0.000 2.353 271 I HA 0.315 4.485 4.170 0.000 0.000 0.293 271 I C -2.068 173.894 176.117 -0.259 0.000 0.992 271 I CA -2.579 58.494 61.300 -0.379 0.000 1.268 271 I CB 1.021 38.753 38.000 -0.447 0.000 1.387 271 I HN 0.220 nan 8.210 nan 0.000 0.478 272 P HA 0.134 nan 4.420 nan 0.000 0.264 272 P C 0.843 178.128 177.300 -0.026 0.000 1.183 272 P CA 0.721 63.779 63.100 -0.070 0.000 0.763 272 P CB 0.523 32.241 31.700 0.030 0.000 0.807 273 G N 3.250 112.060 108.800 0.017 0.000 2.176 273 G HA2 -0.333 3.627 3.960 0.000 0.000 0.253 273 G HA3 -0.333 3.627 3.960 0.000 0.000 0.253 273 G C 1.249 176.203 174.900 0.090 0.000 0.979 273 G CA 0.444 45.594 45.100 0.083 0.000 0.641 273 G HN 0.663 nan 8.290 nan 0.000 0.530 274 R N 0.302 120.812 120.500 0.017 0.000 2.091 274 R HA -0.070 4.270 4.340 0.000 0.000 0.238 274 R C 1.572 177.873 176.300 0.002 0.000 1.136 274 R CA 1.831 57.929 56.100 -0.004 0.000 0.959 274 R CB -0.628 29.651 30.300 -0.034 0.000 0.856 274 R HN 0.291 nan 8.270 nan 0.000 0.437 275 D N 1.114 121.521 120.400 0.011 0.000 2.221 275 D HA -0.134 4.506 4.640 0.000 0.000 0.204 275 D C 1.004 177.308 176.300 0.007 0.000 0.982 275 D CA 1.300 55.306 54.000 0.009 0.000 0.857 275 D CB -0.042 40.766 40.800 0.014 0.000 0.934 275 D HN 0.444 nan 8.370 nan 0.000 0.475 276 E N -0.893 119.323 120.200 0.027 0.000 2.479 276 E HA 0.281 4.631 4.350 0.000 0.000 0.193 276 E C 1.263 177.789 176.600 -0.124 0.000 1.049 276 E CA 0.360 56.763 56.400 0.006 0.000 0.870 276 E CB 0.497 30.270 29.700 0.122 0.000 0.944 276 E HN 0.239 nan 8.360 nan 0.000 0.492 277 G N 0.491 109.229 108.800 -0.104 0.000 2.157 277 G HA2 -0.245 3.715 3.960 0.000 0.000 0.239 277 G HA3 -0.245 3.715 3.960 0.000 0.000 0.239 277 G C 0.130 174.901 174.900 -0.214 0.000 0.982 277 G CA -0.102 44.900 45.100 -0.162 0.000 0.650 277 G HN 0.328 nan 8.290 nan 0.000 0.527 281 R N 2.282 122.681 120.500 -0.169 0.000 4.792 281 R HA 0.165 4.505 4.340 0.000 0.000 0.205 281 R C 0.245 176.542 176.300 -0.004 0.000 1.875 281 R CA -0.086 55.891 56.100 -0.206 0.000 1.588 281 R CB -0.073 30.184 30.300 -0.071 0.000 1.401 281 R HN 0.177 nan 8.270 nan 0.000 0.834 282 S N -0.165 115.523 115.700 -0.021 0.000 2.430 282 S HA 0.043 4.513 4.470 0.000 0.000 0.282 282 S C 1.281 175.955 174.600 0.123 0.000 1.186 282 S CA -0.619 57.605 58.200 0.039 0.000 1.060 282 S CB 1.255 64.446 63.200 -0.015 0.000 0.966 282 S HN 0.467 nan 8.310 nan 0.000 0.501 283 T N -1.081 113.566 114.554 0.155 0.000 2.971 283 T HA 0.272 4.622 4.350 0.000 0.000 0.252 283 T C 0.095 174.875 174.700 0.133 0.000 1.022 283 T CA 0.049 62.252 62.100 0.171 0.000 0.980 283 T CB -0.314 68.658 68.868 0.172 0.000 1.044 283 T HN 0.776 nan 8.240 nan 0.000 0.501 284 H N 1.403 120.502 119.070 0.047 0.000 3.087 284 H HA 0.496 5.052 4.556 0.000 0.000 0.348 284 H C -3.204 172.133 175.328 0.015 0.000 1.092 284 H CA -1.257 54.812 56.048 0.034 0.000 1.285 284 H CB 2.887 32.664 29.762 0.025 0.000 1.875 284 H HN 0.011 nan 8.280 nan 0.000 0.512 285 P HA 0.332 nan 4.420 nan 0.000 0.304 285 P C -1.532 175.828 177.300 0.101 0.000 1.381 285 P CA -0.887 62.237 63.100 0.040 0.000 0.995 285 P CB 2.845 34.536 31.700 -0.015 0.000 1.194 286 Q N 1.433 121.201 119.800 -0.054 0.000 2.403 286 Q HA 0.485 4.825 4.340 0.000 0.000 0.267 286 Q C -1.940 174.019 176.000 -0.067 0.000 0.991 286 Q CA -0.330 55.519 55.803 0.077 0.000 0.906 286 Q CB 1.086 29.992 28.738 0.280 0.000 1.422 286 Q HN 0.250 nan 8.270 nan 0.000 0.400 287 F N 2.736 122.692 119.950 0.009 0.000 2.384 287 F HA 0.476 5.003 4.527 0.000 0.000 0.338 287 F C 0.638 176.135 175.800 -0.506 0.000 1.103 287 F CA -0.509 57.370 58.000 -0.202 0.000 1.157 287 F CB 0.804 39.664 39.000 -0.234 0.000 1.167 287 F HN 0.428 nan 8.300 nan 0.000 0.529 288 I N 5.335 125.637 120.570 -0.447 0.000 2.517 288 I HA 0.096 4.266 4.170 0.000 0.000 0.285 288 I C -2.042 173.717 176.117 -0.597 0.000 1.106 288 I CA -1.713 59.030 61.300 -0.927 0.000 1.402 288 I CB 0.403 38.130 38.000 -0.456 0.000 1.399 288 I HN 0.271 nan 8.210 nan 0.000 0.535 289 P HA -0.088 nan 4.420 nan 0.000 0.263 289 P C 0.815 177.907 177.300 -0.347 0.000 1.168 289 P CA 0.876 63.667 63.100 -0.515 0.000 0.759 289 P CB 0.411 31.896 31.700 -0.357 0.000 0.782 290 G N 1.006 109.594 108.800 -0.352 0.000 2.189 290 G HA2 -0.240 3.720 3.960 0.000 0.000 0.267 290 G HA3 -0.240 3.720 3.960 0.000 0.000 0.267 290 G C 0.392 175.186 174.900 -0.177 0.000 0.975 290 G CA 0.582 45.545 45.100 -0.228 0.000 0.644 290 G HN 0.838 nan 8.290 nan 0.000 0.537 291 T N -1.126 113.313 114.554 -0.192 0.000 2.864 291 T HA 0.565 4.915 4.350 0.000 0.000 0.289 291 T C 1.007 175.638 174.700 -0.114 0.000 1.082 291 T CA 0.235 62.256 62.100 -0.131 0.000 1.009 291 T CB 0.903 69.709 68.868 -0.103 0.000 1.234 291 T HN 0.527 nan 8.240 nan 0.000 0.526 292 N N 0.807 119.473 118.700 -0.056 0.000 2.251 292 N HA 0.127 4.867 4.740 0.000 0.000 0.217 292 N C 0.227 175.844 175.510 0.178 0.000 1.124 292 N CA -0.478 52.587 53.050 0.025 0.000 0.843 292 N CB 0.383 38.849 38.487 -0.034 0.000 1.024 292 N HN 0.431 nan 8.380 nan 0.000 0.501 293 Q N 1.522 121.361 119.800 0.066 0.000 2.307 293 Q HA 0.200 4.540 4.340 0.000 0.000 0.259 293 Q C -1.176 174.703 176.000 -0.203 0.000 0.998 293 Q CA -0.709 55.044 55.803 -0.085 0.000 0.923 293 Q CB 0.788 29.436 28.738 -0.150 0.000 1.196 293 Q HN 0.341 nan 8.270 nan 0.000 0.416 294 L N 5.334 126.315 121.223 -0.404 0.000 2.307 294 L HA 0.455 4.795 4.340 0.000 0.000 0.282 294 L C -1.102 175.490 176.870 -0.462 0.000 1.051 294 L CA -0.365 54.056 54.840 -0.698 0.000 0.804 294 L CB 1.161 42.694 42.059 -0.876 0.000 1.197 294 L HN 0.614 nan 8.230 nan 0.000 0.431 295 I N 6.096 126.434 120.570 -0.387 0.000 2.441 295 I HA 0.432 4.602 4.170 0.000 0.000 0.295 295 I C -0.277 175.757 176.117 -0.139 0.000 0.994 295 I CA -0.402 60.725 61.300 -0.288 0.000 1.144 295 I CB 1.548 39.395 38.000 -0.254 0.000 1.314 295 I HN 0.525 nan 8.210 nan 0.000 0.445 296 I N 5.342 125.889 120.570 -0.039 0.000 2.533 296 I HA 0.347 4.517 4.170 0.000 0.000 0.290 296 I C -0.261 175.937 176.117 0.134 0.000 1.056 296 I CA -0.631 60.695 61.300 0.044 0.000 1.057 296 I CB 2.175 40.197 38.000 0.037 0.000 1.240 296 I HN 0.618 nan 8.210 nan 0.000 0.423 297 C N 2.828 122.201 119.300 0.122 0.000 2.358 297 C HA 0.918 5.378 4.460 0.000 0.000 0.342 297 C C 0.165 175.242 174.990 0.144 0.000 1.234 297 C CA -0.503 58.591 59.018 0.126 0.000 1.969 297 C CB 0.891 28.666 27.740 0.058 0.000 2.346 297 C HN 0.835 nan 8.230 nan 0.000 0.525 298 S N 1.392 117.195 115.700 0.172 0.000 2.596 298 S HA 0.825 5.295 4.470 0.000 0.000 0.270 298 S C -1.340 173.338 174.600 0.130 0.000 1.155 298 S CA -0.529 57.757 58.200 0.144 0.000 0.827 298 S CB 1.637 64.919 63.200 0.136 0.000 1.130 298 S HN 1.226 nan 8.310 nan 0.000 0.467 299 N N 0.150 118.908 118.700 0.095 0.000 2.416 299 N HA 0.499 5.239 4.740 0.000 0.000 0.276 299 N C -1.540 174.022 175.510 0.087 0.000 1.261 299 N CA -0.658 52.441 53.050 0.082 0.000 0.790 299 N CB 1.522 40.042 38.487 0.055 0.000 1.554 299 N HN 0.367 nan 8.380 nan 0.000 0.481 300 D N 0.225 120.682 120.400 0.096 0.000 2.643 300 D HA 0.364 5.004 4.640 0.000 0.000 0.244 300 D C 0.790 177.154 176.300 0.107 0.000 1.257 300 D CA -0.361 53.708 54.000 0.116 0.000 0.831 300 D CB -0.225 40.667 40.800 0.154 0.000 1.043 300 D HN 0.627 nan 8.370 nan 0.000 0.488 301 I N 0.298 120.929 120.570 0.101 0.000 2.145 301 I HA -0.262 3.908 4.170 0.000 0.000 0.244 301 I C 1.249 177.426 176.117 0.101 0.000 1.075 301 I CA 1.144 62.514 61.300 0.116 0.000 1.332 301 I CB -0.151 37.947 38.000 0.164 0.000 1.033 301 I HN 0.213 nan 8.210 nan 0.000 0.410 305 G N 0.147 109.009 108.800 0.104 0.000 2.529 305 G HA2 0.537 4.498 3.960 0.000 0.000 0.277 305 G HA3 0.537 4.498 3.960 0.000 0.000 0.277 305 G C 0.795 175.734 174.900 0.065 0.000 1.383 305 G CA 0.394 45.547 45.100 0.087 0.000 1.050 305 G HN 0.719 nan 8.290 nan 0.000 0.526 306 G N -1.668 107.160 108.800 0.046 0.000 2.702 306 G HA2 0.541 4.501 3.960 0.000 0.000 0.254 306 G HA3 0.541 4.501 3.960 0.000 0.000 0.254 306 G C -0.290 174.626 174.900 0.027 0.000 1.380 306 G CA -0.017 45.099 45.100 0.027 0.000 1.042 306 G HN 0.764 nan 8.290 nan 0.000 0.557 310 Y N 0.599 120.949 120.300 0.083 0.000 2.596 310 Y HA 0.814 5.364 4.550 0.000 0.000 0.326 310 Y C 0.560 176.439 175.900 -0.035 0.000 1.167 310 Y CA -0.573 57.563 58.100 0.059 0.000 1.246 310 Y CB 2.189 40.657 38.460 0.014 0.000 1.347 310 Y HN 0.472 nan 8.280 nan 0.000 0.515 311 T N 0.687 115.305 114.554 0.107 0.000 2.853 311 T HA 0.719 5.069 4.350 0.000 0.000 0.311 311 T C -1.772 172.883 174.700 -0.076 0.000 1.307 311 T CA -0.461 61.574 62.100 -0.107 0.000 1.019 311 T CB 0.820 69.500 68.868 -0.315 0.000 1.264 311 T HN 0.902 nan 8.240 nan 0.000 0.497 312 V N 0.876 120.699 119.914 -0.152 0.000 3.279 312 V HA 0.721 4.841 4.120 0.000 0.000 0.296 312 V C -1.582 174.403 176.094 -0.181 0.000 1.470 312 V CA -1.298 60.919 62.300 -0.139 0.000 1.065 312 V CB 2.028 33.770 31.823 -0.135 0.000 1.124 312 V HN 0.822 nan 8.190 nan 0.000 0.461 313 N N 1.251 119.841 118.700 -0.182 0.000 2.419 313 N HA 0.656 5.396 4.740 0.000 0.000 0.277 313 N C 0.235 175.620 175.510 -0.208 0.000 1.006 313 N CA 0.486 53.431 53.050 -0.175 0.000 0.923 313 N CB 1.990 40.360 38.487 -0.195 0.000 1.140 313 N HN 1.216 nan 8.380 nan 0.000 0.488 314 G N 0.392 109.166 108.800 -0.044 0.000 2.535 314 G HA2 0.260 4.220 3.960 0.000 0.000 0.282 314 G HA3 0.260 4.220 3.960 0.000 0.000 0.282 314 G C 0.603 175.442 174.900 -0.101 0.000 1.350 314 G CA -0.368 44.767 45.100 0.058 0.000 1.039 314 G HN 0.459 nan 8.290 nan 0.000 0.509 315 F N 0.581 120.567 119.950 0.060 0.000 2.234 315 F HA 0.292 4.819 4.527 0.000 0.000 0.299 315 F C 1.671 177.394 175.800 -0.129 0.000 1.087 315 F CA 1.572 59.431 58.000 -0.236 0.000 1.340 315 F CB 0.038 38.802 39.000 -0.394 0.000 1.031 315 F HN 0.515 nan 8.300 nan 0.000 0.500 316 A N -0.968 121.939 122.820 0.144 0.000 2.568 316 A HA 0.506 4.826 4.320 0.000 0.000 0.291 316 A C -0.686 176.760 177.584 -0.230 0.000 1.159 316 A CA -1.022 51.025 52.037 0.016 0.000 0.679 316 A CB 0.779 19.836 19.000 0.094 0.000 1.285 316 A HN -0.060 nan 8.150 nan 0.000 0.428 317 K N 0.409 120.667 120.400 -0.237 0.000 2.319 317 K HA 0.374 4.694 4.320 0.000 0.000 0.265 317 K C 0.847 177.055 176.600 -0.654 0.000 1.000 317 K CA 0.510 56.570 56.287 -0.378 0.000 0.943 317 K CB 0.486 32.855 32.500 -0.218 0.000 0.950 317 K HN 0.879 nan 8.250 nan 0.000 0.485 318 G N 0.885 109.186 108.800 -0.831 0.000 2.690 318 G HA2 -0.097 3.863 3.960 0.000 0.000 0.239 318 G HA3 -0.097 3.863 3.960 0.000 0.000 0.239 318 G C -0.543 174.162 174.900 -0.325 0.000 1.233 318 G CA -0.076 44.558 45.100 -0.776 0.000 0.847 318 G HN 0.697 nan 8.290 nan 0.000 0.588 319 H N -0.039 118.896 119.070 -0.225 0.000 2.511 319 H HA 0.273 4.829 4.556 0.000 0.000 0.346 319 H C 0.329 175.617 175.328 -0.066 0.000 1.128 319 H CA -0.397 55.598 56.048 -0.088 0.000 1.342 319 H CB 0.988 30.770 29.762 0.033 0.000 1.470 319 H HN 0.219 nan 8.280 nan 0.000 0.546 320 Q N 3.859 123.249 119.800 -0.682 0.000 2.815 320 Q HA 0.119 4.459 4.340 0.000 0.000 0.235 320 Q C -0.015 175.705 176.000 -0.467 0.000 1.354 320 Q CA -0.174 55.349 55.803 -0.468 0.000 0.953 320 Q CB -0.309 28.280 28.738 -0.249 0.000 1.613 320 Q HN 0.737 nan 8.270 nan 0.000 0.572 321 S N -0.165 115.510 115.700 -0.041 0.000 2.617 321 S HA 0.153 4.623 4.470 0.000 0.000 0.259 321 S C 1.055 175.855 174.600 0.333 0.000 1.301 321 S CA -0.713 57.623 58.200 0.227 0.000 0.984 321 S CB 0.445 63.902 63.200 0.429 0.000 0.954 321 S HN 0.490 nan 8.310 nan 0.000 0.572 322 F N 2.461 122.489 119.950 0.129 0.000 2.106 322 F HA -0.251 4.276 4.527 0.000 0.000 0.299 322 F C 2.756 178.479 175.800 -0.128 0.000 1.082 322 F CA 2.487 60.479 58.000 -0.013 0.000 1.244 322 F CB -0.648 38.307 39.000 -0.076 0.000 0.997 322 F HN 0.789 nan 8.300 nan 0.000 0.486 323 Q N -0.796 118.876 119.800 -0.213 0.000 2.364 323 Q HA -0.181 4.159 4.340 0.000 0.000 0.207 323 Q C 1.364 177.029 176.000 -0.560 0.000 0.970 323 Q CA 1.513 57.011 55.803 -0.509 0.000 0.888 323 Q CB -1.138 27.280 28.738 -0.533 0.000 0.951 323 Q HN 0.510 nan 8.270 nan 0.000 0.469 324 F N 0.957 120.865 119.950 -0.070 0.000 2.678 324 F HA 0.339 4.866 4.527 0.000 0.000 0.305 324 F C 1.041 176.795 175.800 -0.077 0.000 1.090 324 F CA -0.592 57.373 58.000 -0.057 0.000 1.272 324 F CB 0.398 39.373 39.000 -0.042 0.000 1.060 324 F HN -0.055 nan 8.300 nan 0.000 0.576 325 Q N 0.000 119.813 119.800 0.021 0.000 2.315 325 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 325 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 325 Q CB 0.000 28.765 28.738 0.045 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481