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 3cur_1_C DATA FIRST_RESID 5 DATA SEQUENCE HRPSVVWLHN AECTGCTEAA IRTIKPYIDA LILDTISLDY QETIMAAAGE DATA SEQUENCE AAEAALHQAL EGKDGYYLVV EGGLPTIDGG QWGMVAGHPM IETTKKAAAK DATA SEQUENCE AKGIICIGTC SAYGGVQKAK PNPSQAKGVS EALGVKTINI PGCPPNPINF DATA SEQUENCE VGAVVHVLTK GIPDLDENGR PKLFYGELVH DNCPRLPHFE ASEFAPSFDS DATA SEQUENCE EEAKKGFCLY ELGCKGPVTY NNCPKVLFNQ VNWPVQAGHP CLGCSEPDFW DATA SEQUENCE DTMTPFYEQG 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.353 175.328 0.041 0.000 0.993 5 H CA 0.000 56.069 56.048 0.035 0.000 1.023 5 H CB 0.000 29.782 29.762 0.034 0.000 1.292 6 R N 4.265 124.450 120.500 -0.525 0.000 2.637 6 R HA 0.365 4.706 4.340 0.001 0.000 0.291 6 R C -2.434 173.687 176.300 -0.299 0.000 0.963 6 R CA -1.956 53.988 56.100 -0.259 0.000 0.901 6 R CB 1.804 32.025 30.300 -0.131 0.000 1.160 6 R HN 0.374 nan 8.270 nan 0.000 0.457 7 P HA -0.101 nan 4.420 nan 0.000 0.260 7 P C -0.415 176.968 177.300 0.138 0.000 1.172 7 P CA 0.352 63.537 63.100 0.141 0.000 0.760 7 P CB 0.741 32.534 31.700 0.156 0.000 0.773 8 S N 2.926 118.750 115.700 0.207 0.000 2.505 8 S HA 0.284 4.754 4.470 0.001 0.000 0.276 8 S C -0.256 174.528 174.600 0.306 0.000 1.274 8 S CA -0.507 57.819 58.200 0.210 0.000 1.053 8 S CB -0.114 63.217 63.200 0.218 0.000 0.919 8 S HN 0.191 nan 8.310 nan 0.000 0.490 9 V N 6.293 126.366 119.914 0.264 0.000 2.487 9 V HA 0.466 4.586 4.120 0.001 0.000 0.298 9 V C -0.363 175.912 176.094 0.301 0.000 1.028 9 V CA -0.729 61.756 62.300 0.308 0.000 0.860 9 V CB 1.827 33.812 31.823 0.270 0.000 0.991 9 V HN 0.744 nan 8.190 nan 0.000 0.427 10 V N 4.413 124.512 119.914 0.308 0.000 2.435 10 V HA 0.463 4.583 4.120 0.001 0.000 0.290 10 V C -0.832 175.478 176.094 0.360 0.000 1.030 10 V CA -0.550 61.915 62.300 0.274 0.000 0.881 10 V CB 1.889 33.740 31.823 0.045 0.000 0.983 10 V HN 0.882 nan 8.190 nan 0.000 0.445 11 W N 7.103 128.542 121.300 0.230 0.000 2.424 11 W HA 0.621 5.282 4.660 0.001 0.000 0.318 11 W C -1.624 175.014 176.519 0.198 0.000 1.016 11 W CA -1.277 56.165 57.345 0.162 0.000 1.268 11 W CB 1.411 30.941 29.460 0.115 0.000 1.297 11 W HN 0.392 nan 8.180 nan 0.000 0.428 12 L N 5.931 127.408 121.223 0.424 0.000 2.309 12 L HA 0.291 4.632 4.340 0.001 0.000 0.282 12 L C -0.416 176.605 176.870 0.251 0.000 1.036 12 L CA -0.988 54.075 54.840 0.371 0.000 0.806 12 L CB 1.475 43.660 42.059 0.212 0.000 1.220 12 L HN 0.270 nan 8.230 nan 0.000 0.429 13 H N 1.731 120.994 119.070 0.322 0.000 2.556 13 H HA 0.354 4.910 4.556 0.001 0.000 0.310 13 H C -0.444 174.983 175.328 0.165 0.000 1.057 13 H CA -0.239 55.948 56.048 0.231 0.000 1.264 13 H CB 1.021 30.878 29.762 0.159 0.000 1.404 13 H HN 0.583 nan 8.280 nan 0.000 0.462 14 N N 1.192 120.020 118.700 0.214 0.000 2.625 14 N HA 0.440 5.181 4.740 0.001 0.000 0.276 14 N C -0.199 175.396 175.510 0.141 0.000 1.326 14 N CA -0.641 52.503 53.050 0.156 0.000 0.816 14 N CB 0.425 38.978 38.487 0.110 0.000 1.213 14 N HN 0.508 nan 8.380 nan 0.000 0.393 15 A N 0.901 123.787 122.820 0.109 0.000 2.805 15 A HA 0.317 4.638 4.320 0.001 0.000 0.301 15 A C -0.876 176.765 177.584 0.094 0.000 1.557 15 A CA 0.113 52.207 52.037 0.095 0.000 1.254 15 A CB -1.020 18.027 19.000 0.079 0.000 1.114 15 A HN 0.539 nan 8.150 nan 0.000 0.553 16 E N 0.012 120.278 120.200 0.110 0.000 2.446 16 E HA 0.497 4.848 4.350 0.001 0.000 0.276 16 E C 0.170 176.832 176.600 0.102 0.000 0.969 16 E CA -0.250 56.223 56.400 0.122 0.000 0.800 16 E CB 0.472 30.277 29.700 0.175 0.000 1.341 16 E HN 0.522 nan 8.360 nan 0.000 0.460 17 C N -1.365 117.996 119.300 0.102 0.000 3.070 17 C HA 0.434 4.894 4.460 0.001 0.000 0.280 17 C C 0.664 175.701 174.990 0.078 0.000 1.264 17 C CA 0.559 59.621 59.018 0.074 0.000 1.690 17 C CB -1.151 26.630 27.740 0.068 0.000 2.049 17 C HN 0.823 nan 8.230 nan 0.000 0.636 18 T N 0.021 114.649 114.554 0.123 0.000 6.412 18 T HA -0.186 4.164 4.350 0.001 0.000 0.279 18 T C 1.277 176.034 174.700 0.094 0.000 2.177 18 T CA 1.431 63.608 62.100 0.128 0.000 3.599 18 T CB -2.072 66.825 68.868 0.047 0.000 1.259 18 T HN 0.930 nan 8.240 nan 0.000 1.146 19 G N -0.177 108.675 108.800 0.086 0.000 2.450 19 G HA2 -0.241 3.719 3.960 0.001 0.000 0.220 19 G HA3 -0.241 3.719 3.960 0.001 0.000 0.220 19 G C 1.713 176.657 174.900 0.074 0.000 1.130 19 G CA 1.415 46.557 45.100 0.070 0.000 0.760 19 G HN 0.705 nan 8.290 nan 0.000 0.557 20 C N -0.037 119.320 119.300 0.095 0.000 2.466 20 C HA 0.050 4.510 4.460 0.001 0.000 0.278 20 C C 3.208 178.269 174.990 0.118 0.000 1.288 20 C CA 1.358 60.421 59.018 0.076 0.000 1.722 20 C CB -0.879 26.890 27.740 0.050 0.000 2.017 20 C HN 0.438 nan 8.230 nan 0.000 0.488 21 T N 0.786 115.444 114.554 0.173 0.000 2.652 21 T HA -0.170 4.180 4.350 0.001 0.000 0.267 21 T C 1.763 176.473 174.700 0.016 0.000 1.039 21 T CA 1.470 63.604 62.100 0.057 0.000 1.153 21 T CB -0.298 68.568 68.868 -0.004 0.000 0.863 21 T HN 0.549 nan 8.240 nan 0.000 0.428 22 E N 1.010 121.228 120.200 0.030 0.000 2.085 22 E HA -0.127 4.224 4.350 0.001 0.000 0.194 22 E C 2.536 179.166 176.600 0.049 0.000 0.994 22 E CA 1.270 57.685 56.400 0.026 0.000 0.801 22 E CB -0.498 29.217 29.700 0.025 0.000 0.743 22 E HN 0.522 nan 8.360 nan 0.000 0.453 23 A N 1.627 124.486 122.820 0.064 0.000 1.877 23 A HA -0.115 4.205 4.320 0.001 0.000 0.216 23 A C 2.487 180.135 177.584 0.106 0.000 1.186 23 A CA 2.256 54.344 52.037 0.087 0.000 0.620 23 A CB -0.740 18.314 19.000 0.090 0.000 0.822 23 A HN 0.282 nan 8.150 nan 0.000 0.443 24 A N 0.707 123.601 122.820 0.122 0.000 1.917 24 A HA -0.189 4.132 4.320 0.001 0.000 0.219 24 A C 2.074 179.760 177.584 0.170 0.000 1.182 24 A CA 1.810 53.981 52.037 0.223 0.000 0.633 24 A CB -0.939 18.272 19.000 0.352 0.000 0.819 24 A HN 1.153 nan 8.150 nan 0.000 0.448 25 I N -4.168 116.463 120.570 0.101 0.000 3.444 25 I HA 0.016 4.187 4.170 0.001 0.000 0.287 25 I C 1.326 177.486 176.117 0.072 0.000 1.302 25 I CA 0.488 61.835 61.300 0.078 0.000 1.368 25 I CB -0.088 37.934 38.000 0.037 0.000 1.048 25 I HN -0.015 nan 8.210 nan 0.000 0.487 26 R N 1.226 121.766 120.500 0.067 0.000 2.313 26 R HA 0.149 4.489 4.340 0.001 0.000 0.199 26 R C 0.875 177.164 176.300 -0.017 0.000 0.958 26 R CA 0.145 56.272 56.100 0.045 0.000 1.047 26 R CB -1.059 29.282 30.300 0.067 0.000 0.955 26 R HN 0.374 nan 8.270 nan 0.000 0.481 27 T N 1.189 115.731 114.554 -0.020 0.000 2.940 27 T HA 0.170 4.521 4.350 0.001 0.000 0.309 27 T C 1.406 175.901 174.700 -0.343 0.000 1.056 27 T CA -0.075 61.964 62.100 -0.102 0.000 1.137 27 T CB 0.437 69.291 68.868 -0.023 0.000 0.976 27 T HN 0.379 nan 8.240 nan 0.000 0.547 28 I N 1.105 121.414 120.570 -0.435 0.000 4.240 28 I HA 0.545 4.716 4.170 0.001 0.000 0.331 28 I C 0.565 176.419 176.117 -0.439 0.000 1.381 28 I CA -0.300 60.485 61.300 -0.859 0.000 1.136 28 I CB 0.324 37.916 38.000 -0.681 0.000 1.137 28 I HN 0.352 nan 8.210 nan 0.000 0.411 29 K N 4.019 124.289 120.400 -0.217 0.000 2.687 29 K HA 0.467 4.788 4.320 0.001 0.000 0.197 29 K C -2.624 173.944 176.600 -0.052 0.000 1.049 29 K CA -1.467 54.764 56.287 -0.093 0.000 1.030 29 K CB 1.304 33.766 32.500 -0.063 0.000 1.261 29 K HN 0.126 nan 8.250 nan 0.000 0.565 30 P HA 0.198 nan 4.420 nan 0.000 0.281 30 P C -0.507 176.779 177.300 -0.023 0.000 1.281 30 P CA -0.498 62.609 63.100 0.012 0.000 0.811 30 P CB 0.755 32.490 31.700 0.059 0.000 1.154 31 Y N -0.348 119.967 120.300 0.025 0.000 2.511 31 Y HA -0.045 4.506 4.550 0.001 0.000 0.347 31 Y C 2.129 178.051 175.900 0.036 0.000 1.257 31 Y CA 0.174 58.292 58.100 0.030 0.000 1.469 31 Y CB 0.055 38.528 38.460 0.023 0.000 1.353 31 Y HN 0.203 nan 8.280 nan 0.000 0.617 32 I N 1.749 122.438 120.570 0.197 0.000 2.264 32 I HA -0.296 3.874 4.170 0.001 0.000 0.248 32 I C 1.995 178.180 176.117 0.114 0.000 1.111 32 I CA 1.769 63.150 61.300 0.134 0.000 1.382 32 I CB -0.561 37.506 38.000 0.112 0.000 1.060 32 I HN 0.837 nan 8.210 nan 0.000 0.418 33 D N 0.870 121.341 120.400 0.118 0.000 2.097 33 D HA -0.203 4.437 4.640 0.001 0.000 0.195 33 D C 2.052 178.394 176.300 0.070 0.000 0.989 33 D CA 1.573 55.617 54.000 0.074 0.000 0.827 33 D CB -1.000 39.828 40.800 0.047 0.000 0.966 33 D HN 0.389 nan 8.370 nan 0.000 0.456 34 A N 0.590 123.466 122.820 0.093 0.000 1.902 34 A HA -0.092 4.229 4.320 0.001 0.000 0.217 34 A C 2.309 179.931 177.584 0.063 0.000 1.181 34 A CA 1.599 53.681 52.037 0.075 0.000 0.623 34 A CB -0.975 18.084 19.000 0.098 0.000 0.818 34 A HN 0.281 nan 8.150 nan 0.000 0.443 35 L N 0.440 121.707 121.223 0.074 0.000 2.012 35 L HA -0.151 4.189 4.340 0.001 0.000 0.210 35 L C 2.247 179.150 176.870 0.055 0.000 1.073 35 L CA 2.422 57.297 54.840 0.059 0.000 0.748 35 L CB -0.404 41.699 42.059 0.073 0.000 0.891 35 L HN 0.617 nan 8.230 nan 0.000 0.431 36 I N -4.653 115.954 120.570 0.062 0.000 3.419 36 I HA -0.016 4.154 4.170 0.001 0.000 0.286 36 I C 1.748 177.886 176.117 0.036 0.000 1.268 36 I CA 0.636 61.970 61.300 0.056 0.000 1.414 36 I CB -0.161 37.876 38.000 0.061 0.000 1.074 36 I HN 0.156 nan 8.210 nan 0.000 0.457 37 L N 0.763 122.005 121.223 0.033 0.000 2.253 37 L HA 0.138 4.478 4.340 0.001 0.000 0.205 37 L C 1.579 178.459 176.870 0.017 0.000 1.078 37 L CA 0.702 55.555 54.840 0.022 0.000 0.805 37 L CB -0.144 41.928 42.059 0.022 0.000 0.963 37 L HN 0.230 nan 8.230 nan 0.000 0.459 38 D N -2.147 118.265 120.400 0.021 0.000 2.470 38 D HA 0.032 4.672 4.640 0.001 0.000 0.238 38 D C 1.724 178.030 176.300 0.011 0.000 1.054 38 D CA 0.877 54.887 54.000 0.016 0.000 0.896 38 D CB 0.399 41.211 40.800 0.021 0.000 1.118 38 D HN 0.166 nan 8.370 nan 0.000 0.497 39 T N 0.918 115.479 114.554 0.012 0.000 3.045 39 T HA 0.239 4.590 4.350 0.001 0.000 0.239 39 T C 1.298 175.997 174.700 -0.002 0.000 1.008 39 T CA 0.080 62.181 62.100 0.003 0.000 1.143 39 T CB 0.609 69.477 68.868 0.001 0.000 0.894 39 T HN 0.178 nan 8.240 nan 0.000 0.451 40 I N -1.421 119.155 120.570 0.010 0.000 3.067 40 I HA 0.793 4.964 4.170 0.001 0.000 0.312 40 I C -0.815 175.313 176.117 0.018 0.000 1.073 40 I CA -1.201 60.109 61.300 0.018 0.000 1.016 40 I CB 2.390 40.416 38.000 0.043 0.000 1.227 40 I HN -0.140 nan 8.210 nan 0.000 0.456 41 S N 3.013 118.728 115.700 0.024 0.000 2.532 41 S HA 0.440 4.910 4.470 0.001 0.000 0.318 41 S C -0.689 173.967 174.600 0.094 0.000 1.083 41 S CA -0.558 57.660 58.200 0.029 0.000 1.131 41 S CB 0.364 63.549 63.200 -0.025 0.000 0.973 41 S HN 0.520 nan 8.310 nan 0.000 0.468 42 L N 5.402 126.688 121.223 0.106 0.000 2.385 42 L HA 0.412 4.753 4.340 0.001 0.000 0.285 42 L C 0.356 177.307 176.870 0.134 0.000 1.125 42 L CA 0.538 55.470 54.840 0.153 0.000 0.890 42 L CB 0.275 42.419 42.059 0.143 0.000 1.251 42 L HN 0.573 nan 8.230 nan 0.000 0.445 43 D N 3.584 124.086 120.400 0.169 0.000 2.360 43 D HA 0.037 4.678 4.640 0.001 0.000 0.210 43 D C -0.807 175.633 176.300 0.233 0.000 1.047 43 D CA 0.747 54.840 54.000 0.155 0.000 0.854 43 D CB 0.251 41.128 40.800 0.129 0.000 0.936 43 D HN 0.457 nan 8.370 nan 0.000 0.514 44 Y N 0.548 120.907 120.300 0.098 0.000 2.376 44 Y HA 0.310 4.861 4.550 0.001 0.000 0.321 44 Y C -1.707 174.276 175.900 0.139 0.000 1.189 44 Y CA -0.605 57.553 58.100 0.097 0.000 1.069 44 Y CB 1.382 39.894 38.460 0.086 0.000 1.292 44 Y HN -0.361 nan 8.280 nan 0.000 0.430 45 Q N 5.315 124.918 119.800 -0.328 0.000 2.643 45 Q HA 0.156 4.497 4.340 0.001 0.000 0.225 45 Q C -0.441 175.326 176.000 -0.388 0.000 0.786 45 Q CA -0.117 55.528 55.803 -0.263 0.000 0.953 45 Q CB 1.603 30.206 28.738 -0.225 0.000 1.517 45 Q HN 1.075 nan 8.270 nan 0.000 0.457 46 E N 0.103 120.062 120.200 -0.401 0.000 2.153 46 E HA -0.119 4.231 4.350 0.001 0.000 0.194 46 E C 0.996 177.386 176.600 -0.350 0.000 0.988 46 E CA 1.881 58.036 56.400 -0.408 0.000 0.811 46 E CB 0.452 29.968 29.700 -0.307 0.000 0.746 46 E HN 0.564 nan 8.360 nan 0.000 0.466 47 T N 0.983 115.295 114.554 -0.403 0.000 2.867 47 T HA -0.091 4.259 4.350 0.001 0.000 0.268 47 T C 1.934 176.502 174.700 -0.221 0.000 1.057 47 T CA 1.305 63.211 62.100 -0.325 0.000 1.136 47 T CB -0.111 68.561 68.868 -0.326 0.000 0.874 47 T HN 0.366 nan 8.240 nan 0.000 0.466 48 I N -1.891 118.551 120.570 -0.214 0.000 4.439 48 I HA 0.404 4.575 4.170 0.001 0.000 0.331 48 I C 0.555 176.595 176.117 -0.128 0.000 1.345 48 I CA -0.728 60.481 61.300 -0.152 0.000 1.193 48 I CB -0.100 37.818 38.000 -0.136 0.000 1.221 48 I HN 0.073 nan 8.210 nan 0.000 0.429 49 M N 1.195 120.700 119.600 -0.158 0.000 2.248 49 M HA 0.529 5.009 4.480 0.001 0.000 0.337 49 M C 1.186 177.434 176.300 -0.088 0.000 1.121 49 M CA 0.688 55.914 55.300 -0.123 0.000 1.155 49 M CB 1.251 33.749 32.600 -0.170 0.000 1.514 49 M HN 0.084 nan 8.290 nan 0.000 0.452 50 A N 3.354 126.142 122.820 -0.053 0.000 1.873 50 A HA 0.277 4.597 4.320 0.001 0.000 0.215 50 A C 1.369 178.937 177.584 -0.028 0.000 1.186 50 A CA 1.185 53.201 52.037 -0.036 0.000 0.616 50 A CB -0.938 18.050 19.000 -0.020 0.000 0.823 50 A HN 1.049 nan 8.150 nan 0.000 0.442 51 A N -0.724 122.086 122.820 -0.015 0.000 2.466 51 A HA 0.544 4.865 4.320 0.001 0.000 0.238 51 A C 0.450 178.031 177.584 -0.005 0.000 1.074 51 A CA 0.401 52.440 52.037 0.004 0.000 0.774 51 A CB -0.150 18.869 19.000 0.033 0.000 1.015 51 A HN 1.527 nan 8.150 nan 0.000 0.498 52 A N 0.360 123.184 122.820 0.008 0.000 2.437 52 A HA 0.877 5.197 4.320 0.001 0.000 0.288 52 A C 1.079 178.683 177.584 0.033 0.000 1.201 52 A CA 0.215 52.258 52.037 0.009 0.000 0.795 52 A CB 0.156 19.152 19.000 -0.006 0.000 1.359 52 A HN 2.787 nan 8.150 nan 0.000 0.435 53 G N 0.013 108.834 108.800 0.035 0.000 2.661 53 G HA2 -0.355 3.605 3.960 0.001 0.000 0.327 53 G HA3 -0.355 3.605 3.960 0.001 0.000 0.327 53 G C 0.844 175.779 174.900 0.060 0.000 1.320 53 G CA 1.181 46.305 45.100 0.041 0.000 0.997 53 G HN 0.940 nan 8.290 nan 0.000 0.543 54 E N 0.193 120.420 120.200 0.046 0.000 2.114 54 E HA -0.177 4.173 4.350 0.001 0.000 0.199 54 E C 3.054 179.692 176.600 0.063 0.000 1.008 54 E CA 1.622 58.053 56.400 0.051 0.000 0.810 54 E CB -0.370 29.352 29.700 0.036 0.000 0.739 54 E HN 0.685 nan 8.360 nan 0.000 0.456 55 A N 1.125 123.978 122.820 0.056 0.000 1.933 55 A HA -0.110 4.211 4.320 0.001 0.000 0.218 55 A C 2.331 179.969 177.584 0.090 0.000 1.175 55 A CA 1.668 53.742 52.037 0.061 0.000 0.628 55 A CB -0.481 18.545 19.000 0.044 0.000 0.814 55 A HN 0.312 nan 8.150 nan 0.000 0.444 56 A N -0.691 122.193 122.820 0.107 0.000 1.929 56 A HA -0.117 4.203 4.320 0.001 0.000 0.216 56 A C 2.012 179.757 177.584 0.269 0.000 1.176 56 A CA 1.584 53.732 52.037 0.185 0.000 0.628 56 A CB -0.402 18.692 19.000 0.156 0.000 0.816 56 A HN 0.629 nan 8.150 nan 0.000 0.444 57 E N -0.252 120.053 120.200 0.175 0.000 2.107 57 E HA -0.050 4.301 4.350 0.001 0.000 0.191 57 E C 2.165 178.819 176.600 0.089 0.000 0.982 57 E CA 0.732 57.206 56.400 0.123 0.000 0.809 57 E CB -0.161 29.601 29.700 0.105 0.000 0.756 57 E HN 0.552 nan 8.360 nan 0.000 0.459 58 A N 1.329 124.208 122.820 0.099 0.000 1.902 58 A HA -0.118 4.202 4.320 0.001 0.000 0.217 58 A C 2.394 180.038 177.584 0.100 0.000 1.181 58 A CA 1.712 53.809 52.037 0.100 0.000 0.623 58 A CB -0.740 18.309 19.000 0.082 0.000 0.818 58 A HN 0.373 nan 8.150 nan 0.000 0.443 59 A N -0.418 122.472 122.820 0.116 0.000 1.917 59 A HA -0.106 4.214 4.320 0.001 0.000 0.219 59 A C 2.158 179.803 177.584 0.101 0.000 1.182 59 A CA 1.899 54.013 52.037 0.129 0.000 0.633 59 A CB -0.668 18.444 19.000 0.186 0.000 0.819 59 A HN 0.732 nan 8.150 nan 0.000 0.448 60 L N -0.775 120.475 121.223 0.046 0.000 1.994 60 L HA -0.195 4.146 4.340 0.001 0.000 0.208 60 L C 2.418 179.216 176.870 -0.121 0.000 1.071 60 L CA 2.772 57.485 54.840 -0.212 0.000 0.745 60 L CB -0.912 40.771 42.059 -0.626 0.000 0.892 60 L HN 0.638 nan 8.230 nan 0.000 0.431 61 H N -1.022 117.966 119.070 -0.137 0.000 2.387 61 H HA -0.208 4.348 4.556 0.001 0.000 0.299 61 H C 2.162 177.447 175.328 -0.072 0.000 1.090 61 H CA 1.808 57.792 56.048 -0.107 0.000 1.332 61 H CB 0.266 29.987 29.762 -0.068 0.000 1.386 61 H HN 0.569 nan 8.280 nan 0.000 0.516 62 Q N 0.164 119.910 119.800 -0.090 0.000 2.061 62 Q HA -0.156 4.184 4.340 0.001 0.000 0.204 62 Q C 2.423 178.360 176.000 -0.106 0.000 0.984 62 Q CA 1.566 57.307 55.803 -0.103 0.000 0.846 62 Q CB -0.080 28.651 28.738 -0.012 0.000 0.902 62 Q HN 0.546 nan 8.270 nan 0.000 0.421 63 A N 0.572 123.336 122.820 -0.093 0.000 1.873 63 A HA -0.140 4.181 4.320 0.001 0.000 0.215 63 A C 2.017 179.469 177.584 -0.220 0.000 1.186 63 A CA 1.144 53.118 52.037 -0.105 0.000 0.616 63 A CB -0.726 18.217 19.000 -0.094 0.000 0.823 63 A HN 0.437 nan 8.150 nan 0.000 0.442 64 L N -0.432 120.587 121.223 -0.339 0.000 2.265 64 L HA -0.125 4.216 4.340 0.001 0.000 0.215 64 L C 1.817 178.625 176.870 -0.102 0.000 1.117 64 L CA 0.969 55.574 54.840 -0.391 0.000 0.782 64 L CB -0.412 41.481 42.059 -0.278 0.000 0.914 64 L HN 0.379 nan 8.230 nan 0.000 0.441 65 E N 0.386 120.481 120.200 -0.175 0.000 2.474 65 E HA 0.110 4.461 4.350 0.001 0.000 0.195 65 E C 1.033 177.605 176.600 -0.046 0.000 1.039 65 E CA 0.069 56.384 56.400 -0.143 0.000 0.881 65 E CB 0.243 29.751 29.700 -0.321 0.000 0.970 65 E HN 0.320 nan 8.360 nan 0.000 0.486 66 G N 1.960 110.762 108.800 0.004 0.000 2.265 66 G HA2 -0.131 3.830 3.960 0.001 0.000 0.240 66 G HA3 -0.131 3.830 3.960 0.001 0.000 0.240 66 G C 1.002 175.937 174.900 0.058 0.000 1.270 66 G CA -0.251 44.880 45.100 0.050 0.000 0.901 66 G HN -0.060 nan 8.290 nan 0.000 0.507 67 K N 1.150 121.571 120.400 0.035 0.000 2.103 67 K HA -0.093 4.227 4.320 0.001 0.000 0.207 67 K C 1.331 177.937 176.600 0.011 0.000 1.048 67 K CA 1.354 57.649 56.287 0.014 0.000 0.930 67 K CB 0.107 32.605 32.500 -0.002 0.000 0.716 67 K HN 0.593 nan 8.250 nan 0.000 0.444 68 D N 0.116 120.537 120.400 0.034 0.000 2.340 68 D HA 0.065 4.705 4.640 0.001 0.000 0.220 68 D C 0.990 177.310 176.300 0.033 0.000 1.039 68 D CA 0.504 54.519 54.000 0.025 0.000 0.866 68 D CB 0.313 41.138 40.800 0.042 0.000 0.913 68 D HN 0.259 nan 8.370 nan 0.000 0.523 69 G N 1.468 110.298 108.800 0.050 0.000 2.752 69 G HA2 -0.213 3.747 3.960 0.001 0.000 0.234 69 G HA3 -0.213 3.747 3.960 0.001 0.000 0.234 69 G C -0.681 174.274 174.900 0.092 0.000 1.367 69 G CA -0.132 44.971 45.100 0.004 0.000 0.879 69 G HN 0.351 nan 8.290 nan 0.000 0.563 70 Y N -3.598 116.640 120.300 -0.103 0.000 2.609 70 Y HA 0.728 5.279 4.550 0.001 0.000 0.336 70 Y C -0.925 174.873 175.900 -0.170 0.000 1.129 70 Y CA -2.200 55.875 58.100 -0.042 0.000 1.040 70 Y CB 0.617 39.092 38.460 0.026 0.000 1.310 70 Y HN 0.748 nan 8.280 nan 0.000 0.460 71 Y N 2.241 122.635 120.300 0.157 0.000 2.323 71 Y HA 0.562 5.112 4.550 0.001 0.000 0.331 71 Y C -0.496 175.541 175.900 0.228 0.000 1.092 71 Y CA -0.821 57.333 58.100 0.091 0.000 1.150 71 Y CB 1.786 40.276 38.460 0.051 0.000 1.200 71 Y HN 0.674 nan 8.280 nan 0.000 0.472 72 L N 4.028 125.429 121.223 0.296 0.000 2.272 72 L HA 0.624 4.965 4.340 0.001 0.000 0.289 72 L C -1.165 175.770 176.870 0.108 0.000 1.032 72 L CA -0.508 54.480 54.840 0.245 0.000 0.810 72 L CB 0.922 43.120 42.059 0.232 0.000 1.205 72 L HN 0.424 nan 8.230 nan 0.000 0.422 73 V N 6.090 126.017 119.914 0.021 0.000 2.398 73 V HA 0.492 4.613 4.120 0.001 0.000 0.286 73 V C -0.382 175.525 176.094 -0.313 0.000 1.026 73 V CA -0.613 61.551 62.300 -0.227 0.000 0.868 73 V CB 1.775 33.283 31.823 -0.525 0.000 0.982 73 V HN 0.519 nan 8.190 nan 0.000 0.443 74 V N 4.716 124.470 119.914 -0.266 0.000 2.417 74 V HA 0.470 4.590 4.120 0.001 0.000 0.291 74 V C -0.107 175.851 176.094 -0.226 0.000 1.024 74 V CA -0.594 61.599 62.300 -0.178 0.000 0.861 74 V CB 1.682 33.463 31.823 -0.069 0.000 0.985 74 V HN 0.947 nan 8.190 nan 0.000 0.436 75 E N 3.345 123.452 120.200 -0.155 0.000 2.171 75 E HA 0.647 4.998 4.350 0.001 0.000 0.271 75 E C 0.031 176.648 176.600 0.029 0.000 0.916 75 E CA 0.198 56.559 56.400 -0.065 0.000 0.774 75 E CB 1.792 31.515 29.700 0.038 0.000 1.128 75 E HN 1.131 nan 8.360 nan 0.000 0.403 76 G N 1.914 110.741 108.800 0.044 0.000 2.690 76 G HA2 0.020 3.980 3.960 0.001 0.000 0.686 76 G HA3 0.020 3.980 3.960 0.001 0.000 0.686 76 G C 0.055 174.989 174.900 0.057 0.000 1.277 76 G CA -0.629 44.517 45.100 0.076 0.000 0.799 76 G HN 0.776 nan 8.290 nan 0.000 0.613 77 G N -1.062 107.777 108.800 0.065 0.000 2.557 77 G HA2 0.675 4.635 3.960 0.001 0.000 0.292 77 G HA3 0.675 4.635 3.960 0.001 0.000 0.292 77 G C -0.067 174.866 174.900 0.055 0.000 1.237 77 G CA -0.936 44.197 45.100 0.055 0.000 0.978 77 G HN 1.046 nan 8.290 nan 0.000 0.498 78 L N 1.841 123.090 121.223 0.044 0.000 2.294 78 L HA 0.328 4.668 4.340 0.001 0.000 0.283 78 L C -2.100 174.786 176.870 0.026 0.000 1.015 78 L CA -1.867 52.997 54.840 0.040 0.000 0.831 78 L CB 2.480 44.559 42.059 0.032 0.000 1.217 78 L HN 0.324 nan 8.230 nan 0.000 0.420 79 P HA 0.124 nan 4.420 nan 0.000 0.281 79 P C 0.375 177.653 177.300 -0.037 0.000 1.286 79 P CA -0.290 62.815 63.100 0.008 0.000 0.772 79 P CB 1.216 32.963 31.700 0.079 0.000 0.862 80 T N 0.511 115.007 114.554 -0.097 0.000 3.023 80 T HA 0.177 4.528 4.350 0.001 0.000 0.253 80 T C 0.963 175.552 174.700 -0.185 0.000 1.038 80 T CA -0.188 61.850 62.100 -0.103 0.000 0.962 80 T CB -0.170 68.656 68.868 -0.070 0.000 1.018 80 T HN 0.242 nan 8.240 nan 0.000 0.521 81 I N 2.539 122.903 120.570 -0.342 0.000 2.892 81 I HA 0.091 4.262 4.170 0.001 0.000 0.287 81 I C 0.192 176.039 176.117 -0.451 0.000 1.205 81 I CA 0.576 61.576 61.300 -0.501 0.000 1.409 81 I CB 0.289 37.749 38.000 -0.901 0.000 1.367 81 I HN 0.229 nan 8.210 nan 0.000 0.597 82 D N 5.423 125.653 120.400 -0.283 0.000 2.697 82 D HA -0.196 4.444 4.640 0.001 0.000 0.235 82 D C 0.747 177.028 176.300 -0.031 0.000 1.167 82 D CA 1.323 55.269 54.000 -0.089 0.000 0.656 82 D CB -1.108 39.731 40.800 0.065 0.000 1.025 82 D HN 1.106 nan 8.370 nan 0.000 0.419 83 G N -0.488 108.284 108.800 -0.047 0.000 2.258 83 G HA2 -0.002 3.959 3.960 0.001 0.000 0.274 83 G HA3 -0.002 3.959 3.960 0.001 0.000 0.274 83 G C 1.328 176.231 174.900 0.005 0.000 1.021 83 G CA 0.959 46.052 45.100 -0.012 0.000 0.798 83 G HN 1.738 nan 8.290 nan 0.000 0.507 84 G N -1.575 107.213 108.800 -0.020 0.000 2.143 84 G HA2 -0.320 3.640 3.960 0.001 0.000 0.249 84 G HA3 -0.320 3.640 3.960 0.001 0.000 0.249 84 G C 0.882 175.835 174.900 0.087 0.000 0.981 84 G CA 1.196 46.306 45.100 0.017 0.000 0.665 84 G HN 0.938 nan 8.290 nan 0.000 0.528 85 Q N -1.429 118.449 119.800 0.131 0.000 2.472 85 Q HA 0.035 4.375 4.340 0.001 0.000 0.208 85 Q C 1.754 177.962 176.000 0.347 0.000 0.958 85 Q CA 0.866 56.796 55.803 0.212 0.000 0.932 85 Q CB -0.037 28.825 28.738 0.207 0.000 1.007 85 Q HN 0.747 nan 8.270 nan 0.000 0.508 86 W N 0.344 121.652 121.300 0.013 0.000 3.047 86 W HA 0.208 4.868 4.660 0.001 0.000 0.250 86 W C 0.735 177.263 176.519 0.015 0.000 1.314 86 W CA 0.133 57.483 57.345 0.009 0.000 1.540 86 W CB 0.158 29.621 29.460 0.005 0.000 1.127 86 W HN -0.104 nan 8.180 nan 0.000 0.679 87 G N 0.616 109.553 108.800 0.229 0.000 2.760 87 G HA2 0.609 4.570 3.960 0.001 0.000 0.285 87 G HA3 0.609 4.570 3.960 0.001 0.000 0.285 87 G C -0.927 174.047 174.900 0.124 0.000 1.496 87 G CA -0.622 44.568 45.100 0.150 0.000 1.026 87 G HN -0.227 nan 8.290 nan 0.000 0.536 88 M N 1.954 121.614 119.600 0.101 0.000 2.501 88 M HA 0.530 5.011 4.480 0.001 0.000 0.293 88 M C -1.127 175.223 176.300 0.084 0.000 1.192 88 M CA -0.989 54.365 55.300 0.089 0.000 0.886 88 M CB 2.731 35.367 32.600 0.061 0.000 1.710 88 M HN 0.175 nan 8.290 nan 0.000 0.457 89 V N 1.308 121.284 119.914 0.103 0.000 2.638 89 V HA 0.620 4.740 4.120 0.001 0.000 0.306 89 V C 0.546 176.697 176.094 0.094 0.000 1.052 89 V CA -0.321 62.046 62.300 0.111 0.000 0.885 89 V CB 1.638 33.560 31.823 0.165 0.000 0.999 89 V HN 1.124 nan 8.190 nan 0.000 0.424 90 A N 3.417 126.265 122.820 0.047 0.000 2.798 90 A HA 0.007 4.327 4.320 0.001 0.000 0.282 90 A C 1.755 179.185 177.584 -0.258 0.000 1.464 90 A CA 1.567 53.594 52.037 -0.017 0.000 0.844 90 A CB -1.569 17.493 19.000 0.104 0.000 1.006 90 A HN 2.807 nan 8.150 nan 0.000 0.577 91 G N -2.672 105.997 108.800 -0.218 0.000 2.159 91 G HA2 -0.226 3.735 3.960 0.001 0.000 0.256 91 G HA3 -0.226 3.735 3.960 0.001 0.000 0.256 91 G C -0.139 174.534 174.900 -0.379 0.000 0.977 91 G CA 0.643 45.565 45.100 -0.296 0.000 0.652 91 G HN 1.676 nan 8.290 nan 0.000 0.531 92 H N 0.193 119.280 119.070 0.029 0.000 2.495 92 H HA 0.419 4.975 4.556 0.001 0.000 0.348 92 H C -2.567 172.786 175.328 0.041 0.000 1.113 92 H CA -2.157 53.908 56.048 0.027 0.000 1.195 92 H CB 1.737 31.508 29.762 0.016 0.000 1.521 92 H HN 0.034 nan 8.280 nan 0.000 0.509 93 P HA 0.009 nan 4.420 nan 0.000 0.265 93 P C 1.001 178.371 177.300 0.116 0.000 1.193 93 P CA 0.206 63.376 63.100 0.118 0.000 0.765 93 P CB 0.712 32.466 31.700 0.090 0.000 0.823 94 M N 2.970 122.634 119.600 0.107 0.000 2.106 94 M HA -0.216 4.264 4.480 0.001 0.000 0.259 94 M C 1.869 178.213 176.300 0.073 0.000 1.068 94 M CA 1.931 57.291 55.300 0.099 0.000 1.100 94 M CB -0.731 31.931 32.600 0.103 0.000 1.351 94 M HN 0.366 nan 8.290 nan 0.000 0.404 95 I N 0.512 121.117 120.570 0.060 0.000 2.264 95 I HA -0.283 3.888 4.170 0.001 0.000 0.248 95 I C 2.254 178.391 176.117 0.033 0.000 1.111 95 I CA 1.836 63.160 61.300 0.040 0.000 1.382 95 I CB -0.353 37.663 38.000 0.027 0.000 1.060 95 I HN 0.344 nan 8.210 nan 0.000 0.418 96 E N -0.535 119.687 120.200 0.038 0.000 2.047 96 E HA -0.214 4.136 4.350 0.001 0.000 0.191 96 E C 1.995 178.593 176.600 -0.003 0.000 0.987 96 E CA 1.922 58.334 56.400 0.020 0.000 0.799 96 E CB -0.129 29.591 29.700 0.033 0.000 0.752 96 E HN 0.544 nan 8.360 nan 0.000 0.449 97 T N -0.077 114.480 114.554 0.005 0.000 2.857 97 T HA -0.086 4.264 4.350 0.001 0.000 0.266 97 T C 1.867 176.565 174.700 -0.003 0.000 1.048 97 T CA 1.504 63.589 62.100 -0.024 0.000 1.139 97 T CB -0.338 68.528 68.868 -0.003 0.000 0.874 97 T HN 0.189 nan 8.240 nan 0.000 0.455 98 T N 1.713 116.282 114.554 0.026 0.000 2.737 98 T HA -0.033 4.318 4.350 0.001 0.000 0.265 98 T C 1.982 176.701 174.700 0.031 0.000 1.038 98 T CA 0.985 63.106 62.100 0.036 0.000 1.144 98 T CB -0.143 68.751 68.868 0.042 0.000 0.866 98 T HN 0.334 nan 8.240 nan 0.000 0.434 99 K N 0.933 121.346 120.400 0.022 0.000 2.044 99 K HA -0.134 4.187 4.320 0.001 0.000 0.210 99 K C 2.349 178.962 176.600 0.021 0.000 1.049 99 K CA 1.398 57.696 56.287 0.019 0.000 0.927 99 K CB -0.015 32.492 32.500 0.012 0.000 0.713 99 K HN 0.241 nan 8.250 nan 0.000 0.443 100 K N -0.468 119.938 120.400 0.010 0.000 2.103 100 K HA -0.071 4.250 4.320 0.001 0.000 0.204 100 K C 2.118 178.748 176.600 0.050 0.000 1.052 100 K CA 1.045 57.340 56.287 0.013 0.000 0.945 100 K CB -0.043 32.443 32.500 -0.022 0.000 0.722 100 K HN 0.137 nan 8.250 nan 0.000 0.443 101 A N 1.578 124.427 122.820 0.049 0.000 1.930 101 A HA -0.070 4.250 4.320 0.001 0.000 0.217 101 A C 2.359 180.075 177.584 0.219 0.000 1.175 101 A CA 1.707 53.812 52.037 0.113 0.000 0.627 101 A CB -0.542 18.484 19.000 0.043 0.000 0.815 101 A HN 0.313 nan 8.150 nan 0.000 0.443 102 A N -0.039 122.851 122.820 0.116 0.000 1.930 102 A HA 0.194 4.514 4.320 0.001 0.000 0.217 102 A C 2.489 180.099 177.584 0.043 0.000 1.175 102 A CA 1.892 53.975 52.037 0.077 0.000 0.627 102 A CB -1.047 17.978 19.000 0.042 0.000 0.815 102 A HN 1.104 nan 8.150 nan 0.000 0.443 103 A N -0.240 122.609 122.820 0.049 0.000 1.915 103 A HA -0.246 4.075 4.320 0.001 0.000 0.220 103 A C 1.962 179.545 177.584 -0.002 0.000 1.198 103 A CA 2.232 54.283 52.037 0.024 0.000 0.647 103 A CB -0.357 18.662 19.000 0.032 0.000 0.825 103 A HN 0.523 nan 8.150 nan 0.000 0.456 104 K N -1.183 119.226 120.400 0.015 0.000 2.414 104 K HA 0.452 4.773 4.320 0.001 0.000 0.204 104 K C 0.184 176.574 176.600 -0.349 0.000 1.026 104 K CA 0.252 56.492 56.287 -0.078 0.000 1.108 104 K CB 0.717 33.230 32.500 0.022 0.000 0.855 104 K HN 0.426 nan 8.250 nan 0.000 0.517 105 A N 1.439 124.044 122.820 -0.359 0.000 2.477 105 A HA 0.056 4.377 4.320 0.001 0.000 0.246 105 A C 0.729 178.029 177.584 -0.472 0.000 1.078 105 A CA 0.030 51.689 52.037 -0.630 0.000 0.770 105 A CB 0.373 19.243 19.000 -0.216 0.000 1.011 105 A HN 0.237 nan 8.150 nan 0.000 0.494 106 K N 1.271 121.289 120.400 -0.637 0.000 2.103 106 K HA -0.003 4.318 4.320 0.001 0.000 0.207 106 K C 0.941 177.365 176.600 -0.293 0.000 1.048 106 K CA 1.406 57.360 56.287 -0.556 0.000 0.930 106 K CB -0.006 31.844 32.500 -1.084 0.000 0.716 106 K HN 0.891 nan 8.250 nan 0.000 0.444 107 G N -0.152 108.540 108.800 -0.180 0.000 2.632 107 G HA2 0.528 4.489 3.960 0.001 0.000 0.292 107 G HA3 0.528 4.489 3.960 0.001 0.000 0.292 107 G C -1.701 173.249 174.900 0.084 0.000 1.465 107 G CA -0.872 44.261 45.100 0.056 0.000 0.824 107 G HN 0.007 nan 8.290 nan 0.000 0.509 108 I N 0.977 121.585 120.570 0.065 0.000 2.447 108 I HA 0.422 4.592 4.170 0.001 0.000 0.287 108 I C -0.572 175.565 176.117 0.033 0.000 1.023 108 I CA -0.594 60.736 61.300 0.049 0.000 1.083 108 I CB 2.042 40.055 38.000 0.022 0.000 1.245 108 I HN 0.206 nan 8.210 nan 0.000 0.434 109 I N 5.412 125.998 120.570 0.026 0.000 2.339 109 I HA 0.288 4.458 4.170 0.001 0.000 0.290 109 I C -0.470 175.622 176.117 -0.042 0.000 0.994 109 I CA -0.430 60.876 61.300 0.009 0.000 1.191 109 I CB 1.449 39.473 38.000 0.039 0.000 1.343 109 I HN 0.567 nan 8.210 nan 0.000 0.458 110 C N 7.337 126.598 119.300 -0.066 0.000 2.256 110 C HA 0.358 4.818 4.460 0.001 0.000 0.333 110 C C 0.604 175.517 174.990 -0.129 0.000 1.183 110 C CA -0.684 58.262 59.018 -0.121 0.000 1.692 110 C CB -0.756 26.895 27.740 -0.149 0.000 2.274 110 C HN 0.592 nan 8.230 nan 0.000 0.509 111 I N 4.696 125.147 120.570 -0.197 0.000 2.379 111 I HA 0.538 4.708 4.170 0.001 0.000 0.290 111 I C 0.667 176.691 176.117 -0.155 0.000 1.063 111 I CA 1.489 62.644 61.300 -0.241 0.000 1.351 111 I CB -0.043 37.550 38.000 -0.678 0.000 1.410 111 I HN 0.939 nan 8.210 nan 0.000 0.505 112 G N 4.118 112.870 108.800 -0.080 0.000 2.690 112 G HA2 -0.215 3.745 3.960 0.001 0.000 0.686 112 G HA3 -0.215 3.745 3.960 0.001 0.000 0.686 112 G C 0.178 175.069 174.900 -0.016 0.000 1.277 112 G CA -0.219 44.876 45.100 -0.008 0.000 0.799 112 G HN 0.620 nan 8.290 nan 0.000 0.613 113 T N 0.197 114.813 114.554 0.103 0.000 2.867 113 T HA -0.150 4.201 4.350 0.001 0.000 0.268 113 T C 2.592 177.406 174.700 0.189 0.000 1.057 113 T CA 2.236 64.456 62.100 0.200 0.000 1.136 113 T CB -0.344 68.791 68.868 0.445 0.000 0.874 113 T HN 0.723 nan 8.240 nan 0.000 0.466 114 C N 1.935 121.344 119.300 0.182 0.000 2.413 114 C HA -0.114 4.347 4.460 0.001 0.000 0.278 114 C C 3.257 178.282 174.990 0.058 0.000 1.224 114 C CA 1.365 60.469 59.018 0.145 0.000 1.732 114 C CB -1.288 26.530 27.740 0.130 0.000 2.050 114 C HN 0.743 nan 8.230 nan 0.000 0.463 115 S N 1.770 117.466 115.700 -0.006 0.000 2.368 115 S HA -0.037 4.433 4.470 0.001 0.000 0.224 115 S C 2.023 176.547 174.600 -0.127 0.000 1.029 115 S CA 1.289 59.458 58.200 -0.052 0.000 0.988 115 S CB -0.710 62.444 63.200 -0.077 0.000 0.838 115 S HN 0.627 nan 8.310 nan 0.000 0.462 116 A N 0.819 123.474 122.820 -0.275 0.000 1.883 116 A HA 0.006 4.327 4.320 0.001 0.000 0.217 116 A C 1.705 178.971 177.584 -0.530 0.000 1.186 116 A CA 1.618 53.278 52.037 -0.628 0.000 0.624 116 A CB -0.693 17.575 19.000 -1.220 0.000 0.822 116 A HN 0.700 nan 8.150 nan 0.000 0.444 117 Y N -3.466 116.876 120.300 0.070 0.000 2.540 117 Y HA 0.436 4.986 4.550 0.001 0.000 0.257 117 Y C 1.671 177.626 175.900 0.093 0.000 1.090 117 Y CA -0.206 57.943 58.100 0.081 0.000 1.242 117 Y CB 0.406 38.930 38.460 0.107 0.000 1.325 117 Y HN 0.487 nan 8.280 nan 0.000 0.544 118 G N -0.498 108.420 108.800 0.197 0.000 2.491 118 G HA2 0.093 4.053 3.960 0.001 0.000 0.203 118 G HA3 0.093 4.053 3.960 0.001 0.000 0.203 118 G C 0.939 175.936 174.900 0.163 0.000 1.052 118 G CA 0.133 45.323 45.100 0.150 0.000 0.675 118 G HN 1.110 nan 8.290 nan 0.000 0.504 119 G N -1.220 107.742 108.800 0.270 0.000 2.598 119 G HA2 0.035 3.995 3.960 0.001 0.000 0.244 119 G HA3 0.035 3.995 3.960 0.001 0.000 0.244 119 G C 1.250 176.215 174.900 0.108 0.000 1.302 119 G CA 1.716 47.019 45.100 0.338 0.000 0.903 119 G HN 1.733 nan 8.290 nan 0.000 0.575 120 V N 1.549 121.383 119.914 -0.133 0.000 2.392 120 V HA -0.174 3.947 4.120 0.001 0.000 0.249 120 V C 2.964 178.782 176.094 -0.461 0.000 1.059 120 V CA 3.298 65.090 62.300 -0.847 0.000 1.051 120 V CB -0.511 30.762 31.823 -0.917 0.000 0.658 120 V HN 0.895 nan 8.190 nan 0.000 0.455 121 Q N 0.087 119.767 119.800 -0.200 0.000 2.369 121 Q HA -0.233 4.107 4.340 0.001 0.000 0.206 121 Q C 2.026 177.985 176.000 -0.069 0.000 0.963 121 Q CA 1.753 57.492 55.803 -0.107 0.000 0.894 121 Q CB -0.482 28.239 28.738 -0.029 0.000 0.965 121 Q HN 0.676 nan 8.270 nan 0.000 0.475 122 K N 0.849 121.217 120.400 -0.053 0.000 2.365 122 K HA 0.182 4.503 4.320 0.001 0.000 0.197 122 K C 0.408 176.993 176.600 -0.024 0.000 1.042 122 K CA 0.446 56.726 56.287 -0.011 0.000 0.987 122 K CB 0.159 32.687 32.500 0.045 0.000 0.779 122 K HN 0.212 nan 8.250 nan 0.000 0.484 123 A N 2.223 124.995 122.820 -0.079 0.000 2.520 123 A HA 0.015 4.335 4.320 0.001 0.000 0.235 123 A C -0.567 176.989 177.584 -0.047 0.000 1.065 123 A CA 0.114 52.116 52.037 -0.059 0.000 0.764 123 A CB 0.053 18.967 19.000 -0.143 0.000 1.002 123 A HN 0.326 nan 8.150 nan 0.000 0.502 124 K N 2.047 122.434 120.400 -0.022 0.000 2.550 124 K HA 0.093 4.414 4.320 0.001 0.000 0.280 124 K C -1.618 174.967 176.600 -0.024 0.000 0.987 124 K CA -0.210 56.065 56.287 -0.019 0.000 1.048 124 K CB 0.275 32.767 32.500 -0.012 0.000 0.879 124 K HN 0.560 nan 8.250 nan 0.000 0.491 125 P HA 0.027 nan 4.420 nan 0.000 0.249 125 P C -0.871 176.422 177.300 -0.013 0.000 1.583 125 P CA -0.198 62.895 63.100 -0.010 0.000 0.988 125 P CB 0.019 31.718 31.700 -0.002 0.000 1.530 126 N N 1.887 120.576 118.700 -0.019 0.000 2.650 126 N HA -0.137 4.604 4.740 0.001 0.000 0.272 126 N C -1.344 174.153 175.510 -0.021 0.000 1.058 126 N CA 0.401 53.438 53.050 -0.022 0.000 0.765 126 N CB -0.537 37.935 38.487 -0.025 0.000 0.902 126 N HN 0.186 nan 8.380 nan 0.000 0.551 127 P HA -0.106 nan 4.420 nan 0.000 0.218 127 P C 1.009 178.282 177.300 -0.044 0.000 1.149 127 P CA 1.562 64.695 63.100 0.056 0.000 0.817 127 P CB -0.165 31.638 31.700 0.172 0.000 0.785 128 S N -1.985 113.699 115.700 -0.027 0.000 2.605 128 S HA 0.075 4.546 4.470 0.001 0.000 0.217 128 S C 0.724 175.180 174.600 -0.241 0.000 0.958 128 S CA -0.355 57.733 58.200 -0.187 0.000 0.919 128 S CB -0.908 62.361 63.200 0.115 0.000 0.780 128 S HN 0.099 nan 8.310 nan 0.000 0.507 129 Q N 0.526 120.222 119.800 -0.172 0.000 2.439 129 Q HA -0.183 4.157 4.340 0.001 0.000 0.325 129 Q C 0.178 176.128 176.000 -0.083 0.000 1.372 129 Q CA 0.385 56.109 55.803 -0.130 0.000 0.909 129 Q CB -2.159 26.474 28.738 -0.174 0.000 1.167 129 Q HN 0.836 nan 8.270 nan 0.000 0.418 130 A N 1.096 123.890 122.820 -0.044 0.000 2.371 130 A HA 0.552 4.872 4.320 0.001 0.000 0.257 130 A C 0.210 177.798 177.584 0.007 0.000 1.089 130 A CA 0.211 52.243 52.037 -0.009 0.000 0.794 130 A CB 0.703 19.709 19.000 0.010 0.000 1.029 130 A HN 0.300 nan 8.150 nan 0.000 0.488 131 K N 0.668 121.079 120.400 0.019 0.000 2.477 131 K HA 0.535 4.856 4.320 0.001 0.000 0.255 131 K C 0.318 176.946 176.600 0.047 0.000 0.952 131 K CA -0.506 55.801 56.287 0.033 0.000 0.826 131 K CB 2.170 34.681 32.500 0.019 0.000 1.331 131 K HN 0.870 nan 8.250 nan 0.000 0.437 132 G N 0.131 108.971 108.800 0.065 0.000 2.667 132 G HA2 0.110 4.071 3.960 0.001 0.000 0.250 132 G HA3 0.110 4.071 3.960 0.001 0.000 0.250 132 G C 1.007 175.924 174.900 0.028 0.000 1.212 132 G CA -0.563 44.569 45.100 0.052 0.000 0.874 132 G HN 0.311 nan 8.290 nan 0.000 0.561 133 V N 1.115 121.031 119.914 0.003 0.000 2.343 133 V HA -0.215 3.905 4.120 0.001 0.000 0.247 133 V C 3.207 179.306 176.094 0.009 0.000 1.051 133 V CA 2.607 64.908 62.300 0.002 0.000 1.036 133 V CB -0.671 31.145 31.823 -0.013 0.000 0.654 133 V HN 0.897 nan 8.190 nan 0.000 0.451 134 S N -0.126 115.580 115.700 0.010 0.000 2.368 134 S HA -0.292 4.178 4.470 0.001 0.000 0.225 134 S C 1.952 176.566 174.600 0.025 0.000 1.030 134 S CA 1.789 60.000 58.200 0.018 0.000 0.999 134 S CB -0.518 62.698 63.200 0.026 0.000 0.844 134 S HN 0.719 nan 8.310 nan 0.000 0.459 135 E N 1.725 121.946 120.200 0.034 0.000 2.077 135 E HA -0.111 4.240 4.350 0.001 0.000 0.193 135 E C 2.203 178.815 176.600 0.019 0.000 0.989 135 E CA 1.017 57.435 56.400 0.030 0.000 0.800 135 E CB -0.427 29.296 29.700 0.039 0.000 0.746 135 E HN 0.663 nan 8.360 nan 0.000 0.452 136 A N 0.696 123.528 122.820 0.018 0.000 1.930 136 A HA -0.089 4.231 4.320 0.001 0.000 0.217 136 A C 2.068 179.658 177.584 0.011 0.000 1.175 136 A CA 1.007 53.051 52.037 0.013 0.000 0.627 136 A CB -0.242 18.767 19.000 0.015 0.000 0.815 136 A HN 0.288 nan 8.150 nan 0.000 0.443 137 L N -2.313 118.917 121.223 0.012 0.000 2.470 137 L HA 0.260 4.601 4.340 0.001 0.000 0.219 137 L C 1.565 178.440 176.870 0.009 0.000 1.071 137 L CA 0.612 55.459 54.840 0.011 0.000 0.850 137 L CB -0.408 41.658 42.059 0.012 0.000 1.040 137 L HN 0.552 nan 8.230 nan 0.000 0.475 138 G N 1.945 110.752 108.800 0.010 0.000 2.212 138 G HA2 -0.203 3.758 3.960 0.001 0.000 0.255 138 G HA3 -0.203 3.758 3.960 0.001 0.000 0.255 138 G C -0.028 174.876 174.900 0.007 0.000 1.062 138 G CA 0.289 45.394 45.100 0.009 0.000 0.815 138 G HN 0.283 nan 8.290 nan 0.000 0.497 139 V N -4.010 115.908 119.914 0.008 0.000 3.040 139 V HA 0.800 4.921 4.120 0.001 0.000 0.312 139 V C 0.530 176.628 176.094 0.006 0.000 1.115 139 V CA -1.714 60.589 62.300 0.005 0.000 0.998 139 V CB 1.881 33.705 31.823 0.001 0.000 1.042 139 V HN 0.379 nan 8.190 nan 0.000 0.433 140 K N 1.540 121.943 120.400 0.005 0.000 2.436 140 K HA 0.465 4.786 4.320 0.001 0.000 0.275 140 K C 0.048 176.650 176.600 0.003 0.000 0.999 140 K CA 0.544 56.835 56.287 0.006 0.000 0.980 140 K CB 0.653 33.157 32.500 0.006 0.000 0.919 140 K HN 1.178 nan 8.250 nan 0.000 0.484 141 T N 0.532 115.085 114.554 -0.002 0.000 2.906 141 T HA 0.456 4.806 4.350 0.001 0.000 0.295 141 T C 0.023 174.714 174.700 -0.015 0.000 1.061 141 T CA -0.933 61.160 62.100 -0.012 0.000 1.000 141 T CB 0.860 69.709 68.868 -0.032 0.000 1.103 141 T HN 0.409 nan 8.240 nan 0.000 0.486 142 I N 3.234 123.798 120.570 -0.010 0.000 2.322 142 I HA 0.241 4.412 4.170 0.001 0.000 0.292 142 I C -0.069 176.025 176.117 -0.037 0.000 1.060 142 I CA -0.735 60.561 61.300 -0.007 0.000 1.309 142 I CB 0.256 38.267 38.000 0.018 0.000 1.415 142 I HN 0.516 nan 8.210 nan 0.000 0.492 143 N N 8.004 126.658 118.700 -0.076 0.000 2.419 143 N HA 0.332 5.072 4.740 0.001 0.000 0.264 143 N C -0.393 175.022 175.510 -0.159 0.000 1.031 143 N CA -0.343 52.605 53.050 -0.170 0.000 0.951 143 N CB 2.020 40.336 38.487 -0.285 0.000 1.101 143 N HN 0.396 nan 8.380 nan 0.000 0.488 144 I N 4.021 124.527 120.570 -0.106 0.000 2.692 144 I HA 0.255 4.426 4.170 0.001 0.000 0.285 144 I C -2.119 173.983 176.117 -0.025 0.000 1.191 144 I CA -1.973 59.331 61.300 0.007 0.000 1.128 144 I CB 0.029 38.140 38.000 0.185 0.000 1.585 144 I HN 0.148 nan 8.210 nan 0.000 0.558 145 P HA 0.549 nan 4.420 nan 0.000 0.302 145 P C 0.137 177.521 177.300 0.141 0.000 1.307 145 P CA 0.046 63.125 63.100 -0.035 0.000 0.754 145 P CB 1.620 33.328 31.700 0.014 0.000 1.298 146 G N -2.300 106.574 108.800 0.124 0.000 2.539 146 G HA2 -0.008 3.953 3.960 0.001 0.000 0.686 146 G HA3 -0.008 3.953 3.960 0.001 0.000 0.686 146 G C -1.325 173.621 174.900 0.077 0.000 1.258 146 G CA -0.459 44.700 45.100 0.099 0.000 0.846 146 G HN 0.718 nan 8.290 nan 0.000 0.647 147 C N 3.948 123.261 119.300 0.022 0.000 3.445 147 C HA 0.685 5.146 4.460 0.001 0.000 0.213 147 C C -1.292 173.725 174.990 0.046 0.000 1.319 147 C CA -0.828 58.255 59.018 0.108 0.000 1.402 147 C CB -0.884 27.001 27.740 0.242 0.000 1.819 147 C HN 0.840 nan 8.230 nan 0.000 0.491 148 P HA 0.546 nan 4.420 nan 0.000 0.280 148 P C -2.868 174.498 177.300 0.111 0.000 1.272 148 P CA -1.417 61.725 63.100 0.071 0.000 0.819 148 P CB 0.515 32.252 31.700 0.062 0.000 1.122 149 P HA 0.027 nan 4.420 nan 0.000 0.272 149 P C -0.051 177.397 177.300 0.246 0.000 1.230 149 P CA -0.219 63.006 63.100 0.208 0.000 0.788 149 P CB 0.411 32.216 31.700 0.175 0.000 0.949 150 N N 2.174 121.015 118.700 0.235 0.000 2.483 150 N HA 0.013 4.753 4.740 0.001 0.000 0.264 150 N C -1.235 174.297 175.510 0.036 0.000 1.197 150 N CA -1.387 51.733 53.050 0.116 0.000 0.927 150 N CB 0.392 38.738 38.487 -0.236 0.000 1.065 150 N HN 0.242 nan 8.380 nan 0.000 0.461 151 P HA -0.125 nan 4.420 nan 0.000 0.219 151 P C 1.569 178.852 177.300 -0.028 0.000 1.146 151 P CA 1.056 64.207 63.100 0.084 0.000 0.808 151 P CB 0.333 32.081 31.700 0.078 0.000 0.779 152 I N -0.006 120.480 120.570 -0.140 0.000 2.208 152 I HA -0.269 3.901 4.170 0.001 0.000 0.245 152 I C 2.087 177.895 176.117 -0.516 0.000 1.097 152 I CA 1.488 62.644 61.300 -0.241 0.000 1.363 152 I CB -0.698 37.163 38.000 -0.231 0.000 1.051 152 I HN -0.045 nan 8.210 nan 0.000 0.413 153 N N 0.671 118.981 118.700 -0.649 0.000 2.171 153 N HA -0.183 4.557 4.740 0.001 0.000 0.184 153 N C 1.700 176.848 175.510 -0.604 0.000 1.021 153 N CA 1.247 53.591 53.050 -1.177 0.000 0.854 153 N CB -0.637 37.462 38.487 -0.647 0.000 0.994 153 N HN 0.282 nan 8.380 nan 0.000 0.426 154 F N 1.820 121.581 119.950 -0.315 0.000 2.084 154 F HA -0.058 4.469 4.527 0.001 0.000 0.296 154 F C 2.053 177.780 175.800 -0.120 0.000 1.111 154 F CA 0.915 58.823 58.000 -0.153 0.000 1.224 154 F CB -0.512 38.447 39.000 -0.069 0.000 0.991 154 F HN -0.213 nan 8.300 nan 0.000 0.471 155 V N 0.780 120.549 119.914 -0.240 0.000 2.407 155 V HA -0.197 3.923 4.120 0.001 0.000 0.248 155 V C 2.784 178.750 176.094 -0.214 0.000 1.055 155 V CA 1.764 63.891 62.300 -0.288 0.000 1.049 155 V CB -1.775 29.997 31.823 -0.084 0.000 0.662 155 V HN 0.572 nan 8.190 nan 0.000 0.455 156 G N -0.001 108.696 108.800 -0.172 0.000 2.491 156 G HA2 -0.278 3.683 3.960 0.001 0.000 0.218 156 G HA3 -0.278 3.683 3.960 0.001 0.000 0.218 156 G C 1.783 176.775 174.900 0.152 0.000 1.180 156 G CA 1.279 46.411 45.100 0.054 0.000 0.774 156 G HN 0.614 nan 8.290 nan 0.000 0.562 157 A N -0.072 122.789 122.820 0.068 0.000 1.877 157 A HA 0.073 4.394 4.320 0.001 0.000 0.216 157 A C 2.642 180.186 177.584 -0.067 0.000 1.186 157 A CA 1.949 54.041 52.037 0.092 0.000 0.620 157 A CB -0.788 18.255 19.000 0.072 0.000 0.822 157 A HN 0.289 nan 8.150 nan 0.000 0.443 158 V N -0.293 119.444 119.914 -0.294 0.000 2.252 158 V HA -0.275 3.845 4.120 0.001 0.000 0.249 158 V C 2.586 178.546 176.094 -0.223 0.000 1.056 158 V CA 2.220 64.306 62.300 -0.358 0.000 1.022 158 V CB -0.860 30.618 31.823 -0.575 0.000 0.641 158 V HN 0.375 nan 8.190 nan 0.000 0.445 159 V N -0.465 119.360 119.914 -0.149 0.000 2.407 159 V HA -0.286 3.834 4.120 0.001 0.000 0.248 159 V C 2.399 178.464 176.094 -0.049 0.000 1.055 159 V CA 2.285 64.531 62.300 -0.090 0.000 1.049 159 V CB -0.926 30.868 31.823 -0.047 0.000 0.662 159 V HN 0.677 nan 8.190 nan 0.000 0.455 160 H N 0.092 119.117 119.070 -0.075 0.000 2.293 160 H HA -0.132 4.425 4.556 0.001 0.000 0.300 160 H C 2.352 177.632 175.328 -0.080 0.000 1.082 160 H CA 2.317 58.335 56.048 -0.050 0.000 1.308 160 H CB -0.030 29.728 29.762 -0.007 0.000 1.375 160 H HN 0.257 nan 8.280 nan 0.000 0.495 161 V N 1.608 121.555 119.914 0.055 0.000 2.332 161 V HA -0.281 3.840 4.120 0.001 0.000 0.248 161 V C 3.002 178.987 176.094 -0.182 0.000 1.055 161 V CA 1.740 64.015 62.300 -0.041 0.000 1.038 161 V CB -0.626 31.134 31.823 -0.104 0.000 0.651 161 V HN 0.338 nan 8.190 nan 0.000 0.450 162 L N 0.153 121.203 121.223 -0.288 0.000 2.156 162 L HA -0.103 4.238 4.340 0.001 0.000 0.208 162 L C 2.511 179.307 176.870 -0.123 0.000 1.095 162 L CA 1.951 56.622 54.840 -0.281 0.000 0.770 162 L CB -0.804 41.090 42.059 -0.274 0.000 0.914 162 L HN 0.628 nan 8.230 nan 0.000 0.439 163 T N -4.638 109.837 114.554 -0.133 0.000 3.056 163 T HA 0.078 4.429 4.350 0.001 0.000 0.243 163 T C 1.776 176.389 174.700 -0.144 0.000 0.995 163 T CA -0.187 61.846 62.100 -0.113 0.000 1.091 163 T CB 0.241 69.044 68.868 -0.109 0.000 0.990 163 T HN 0.096 nan 8.240 nan 0.000 0.464 164 K N 0.902 121.150 120.400 -0.253 0.000 2.329 164 K HA 0.539 4.859 4.320 0.001 0.000 0.198 164 K C 1.220 177.705 176.600 -0.191 0.000 1.085 164 K CA 0.600 56.702 56.287 -0.310 0.000 0.961 164 K CB 0.809 32.926 32.500 -0.638 0.000 0.971 164 K HN 0.569 nan 8.250 nan 0.000 0.502 165 G N 1.362 110.085 108.800 -0.129 0.000 2.316 165 G HA2 -0.051 3.909 3.960 0.001 0.000 0.349 165 G HA3 -0.051 3.909 3.960 0.001 0.000 0.349 165 G C -1.271 173.730 174.900 0.168 0.000 1.274 165 G CA -1.084 44.033 45.100 0.029 0.000 1.018 165 G HN 0.048 nan 8.290 nan 0.000 0.486 166 I N 3.361 124.014 120.570 0.138 0.000 2.505 166 I HA 0.240 4.410 4.170 0.001 0.000 0.287 166 I C -1.237 174.957 176.117 0.129 0.000 1.104 166 I CA -1.111 60.266 61.300 0.128 0.000 1.387 166 I CB 0.641 38.684 38.000 0.072 0.000 1.404 166 I HN 0.291 nan 8.210 nan 0.000 0.528 167 P HA 0.087 nan 4.420 nan 0.000 0.272 167 P C -0.953 176.288 177.300 -0.100 0.000 1.240 167 P CA -0.393 62.573 63.100 -0.224 0.000 0.791 167 P CB 0.484 31.815 31.700 -0.616 0.000 0.978 168 D N 0.492 120.830 120.400 -0.103 0.000 2.425 168 D HA 0.224 4.865 4.640 0.001 0.000 0.247 168 D C 0.127 176.389 176.300 -0.063 0.000 1.147 168 D CA 0.438 54.401 54.000 -0.062 0.000 0.879 168 D CB 0.008 40.774 40.800 -0.057 0.000 1.179 168 D HN 0.189 nan 8.370 nan 0.000 0.456 169 L N 1.756 122.957 121.223 -0.037 0.000 2.330 169 L HA 0.407 4.747 4.340 0.001 0.000 0.271 169 L C 0.482 177.333 176.870 -0.032 0.000 1.013 169 L CA -1.264 53.561 54.840 -0.025 0.000 0.816 169 L CB 1.385 43.436 42.059 -0.013 0.000 1.287 169 L HN 0.367 nan 8.230 nan 0.000 0.435 170 D N -0.671 119.707 120.400 -0.037 0.000 2.478 170 D HA 0.011 4.651 4.640 0.001 0.000 0.274 170 D C 0.851 177.123 176.300 -0.047 0.000 1.234 170 D CA -0.448 53.515 54.000 -0.063 0.000 1.069 170 D CB 0.356 41.088 40.800 -0.114 0.000 1.113 170 D HN 0.705 nan 8.370 nan 0.000 0.571 171 E N -0.660 119.504 120.200 -0.060 0.000 2.204 171 E HA -0.247 4.104 4.350 0.001 0.000 0.195 171 E C 0.558 177.148 176.600 -0.016 0.000 0.990 171 E CA 1.182 57.559 56.400 -0.038 0.000 0.821 171 E CB -0.675 28.996 29.700 -0.048 0.000 0.750 171 E HN 0.489 nan 8.360 nan 0.000 0.477 172 N N 0.002 118.692 118.700 -0.017 0.000 2.251 172 N HA 0.177 4.918 4.740 0.001 0.000 0.217 172 N C 0.247 175.827 175.510 0.117 0.000 1.124 172 N CA 0.184 53.263 53.050 0.048 0.000 0.843 172 N CB 1.186 39.664 38.487 -0.014 0.000 1.024 172 N HN 0.343 nan 8.380 nan 0.000 0.501 173 G N 1.342 110.166 108.800 0.041 0.000 2.153 173 G HA2 -0.334 3.627 3.960 0.001 0.000 0.252 173 G HA3 -0.334 3.627 3.960 0.001 0.000 0.252 173 G C -0.042 174.850 174.900 -0.013 0.000 0.994 173 G CA -0.118 44.994 45.100 0.019 0.000 0.698 173 G HN 0.315 nan 8.290 nan 0.000 0.521 174 R N 0.475 120.957 120.500 -0.031 0.000 2.297 174 R HA 0.435 4.775 4.340 0.001 0.000 0.308 174 R C -2.613 173.728 176.300 0.069 0.000 1.029 174 R CA -1.979 54.074 56.100 -0.078 0.000 0.929 174 R CB 1.022 31.171 30.300 -0.252 0.000 1.046 174 R HN 0.057 nan 8.270 nan 0.000 0.461 175 P HA -0.006 nan 4.420 nan 0.000 0.264 175 P C -0.214 177.161 177.300 0.124 0.000 1.193 175 P CA 0.165 63.342 63.100 0.128 0.000 0.763 175 P CB 0.627 32.449 31.700 0.204 0.000 0.810 176 K N 2.242 122.622 120.400 -0.033 0.000 2.283 176 K HA -0.064 4.257 4.320 0.001 0.000 0.202 176 K C 1.721 178.224 176.600 -0.161 0.000 1.048 176 K CA 0.918 57.172 56.287 -0.055 0.000 0.948 176 K CB -0.349 32.107 32.500 -0.074 0.000 0.742 176 K HN 0.402 nan 8.250 nan 0.000 0.458 177 L N -0.369 120.631 121.223 -0.372 0.000 2.081 177 L HA -0.214 4.127 4.340 0.001 0.000 0.212 177 L C 1.584 178.064 176.870 -0.651 0.000 1.080 177 L CA 1.483 55.939 54.840 -0.639 0.000 0.754 177 L CB -0.169 41.230 42.059 -1.101 0.000 0.893 177 L HN 0.165 nan 8.230 nan 0.000 0.433 178 F N -3.469 116.409 119.950 -0.120 0.000 2.602 178 F HA 0.074 4.601 4.527 0.001 0.000 0.284 178 F C 1.227 176.754 175.800 -0.454 0.000 1.111 178 F CA -0.144 57.654 58.000 -0.336 0.000 1.405 178 F CB -0.226 38.477 39.000 -0.496 0.000 1.121 178 F HN -0.132 nan 8.300 nan 0.000 0.603 179 Y N -0.375 120.017 120.300 0.153 0.000 2.636 179 Y HA 0.403 4.953 4.550 0.001 0.000 0.260 179 Y C 2.016 177.990 175.900 0.123 0.000 1.177 179 Y CA -0.298 57.892 58.100 0.150 0.000 1.209 179 Y CB -0.145 38.401 38.460 0.144 0.000 1.166 179 Y HN 0.042 nan 8.280 nan 0.000 0.531 180 G N -0.090 108.798 108.800 0.147 0.000 2.534 180 G HA2 -0.035 3.925 3.960 0.001 0.000 0.217 180 G HA3 -0.035 3.925 3.960 0.001 0.000 0.217 180 G C 0.381 175.417 174.900 0.226 0.000 1.128 180 G CA 0.286 45.449 45.100 0.106 0.000 0.784 180 G HN 0.308 nan 8.290 nan 0.000 0.542 181 E N -0.725 119.621 120.200 0.244 0.000 2.312 181 E HA 0.488 4.839 4.350 0.001 0.000 0.267 181 E C -0.716 175.926 176.600 0.071 0.000 0.894 181 E CA -0.807 55.696 56.400 0.170 0.000 0.773 181 E CB 2.281 31.993 29.700 0.020 0.000 1.241 181 E HN -0.031 nan 8.360 nan 0.000 0.432 182 L N 2.342 123.462 121.223 -0.172 0.000 2.426 182 L HA 0.019 4.360 4.340 0.001 0.000 0.271 182 L C 1.533 178.310 176.870 -0.155 0.000 1.169 182 L CA -0.233 54.400 54.840 -0.346 0.000 0.836 182 L CB 0.535 42.380 42.059 -0.356 0.000 1.112 182 L HN 0.550 nan 8.230 nan 0.000 0.465 183 V N 1.660 121.507 119.914 -0.111 0.000 2.278 183 V HA -0.358 3.763 4.120 0.001 0.000 0.251 183 V C 2.292 178.372 176.094 -0.023 0.000 1.062 183 V CA 2.433 64.696 62.300 -0.063 0.000 1.038 183 V CB -0.840 31.019 31.823 0.060 0.000 0.646 183 V HN 0.961 nan 8.190 nan 0.000 0.447 184 H N 0.470 119.481 119.070 -0.099 0.000 2.387 184 H HA -0.176 4.380 4.556 0.001 0.000 0.299 184 H C 1.912 177.154 175.328 -0.143 0.000 1.099 184 H CA 2.069 58.043 56.048 -0.123 0.000 1.315 184 H CB -0.281 29.345 29.762 -0.226 0.000 1.380 184 H HN 0.420 nan 8.280 nan 0.000 0.513 185 D N -0.418 119.847 120.400 -0.226 0.000 2.310 185 D HA -0.090 4.551 4.640 0.001 0.000 0.212 185 D C 0.786 176.964 176.300 -0.202 0.000 0.965 185 D CA 0.711 54.564 54.000 -0.245 0.000 0.879 185 D CB -0.082 40.636 40.800 -0.137 0.000 0.921 185 D HN 0.497 nan 8.370 nan 0.000 0.510 186 N N -0.323 118.267 118.700 -0.183 0.000 2.204 186 N HA 0.009 4.749 4.740 0.001 0.000 0.219 186 N C -0.236 175.188 175.510 -0.144 0.000 1.151 186 N CA -0.145 52.802 53.050 -0.171 0.000 0.867 186 N CB 0.664 39.029 38.487 -0.203 0.000 1.043 186 N HN 0.066 nan 8.380 nan 0.000 0.516 187 C N 2.446 121.694 119.300 -0.086 0.000 2.585 187 C HA 0.243 4.704 4.460 0.001 0.000 0.406 187 C C -0.918 174.132 174.990 0.100 0.000 1.312 187 C CA -1.279 57.808 59.018 0.115 0.000 1.924 187 C CB 0.538 28.415 27.740 0.228 0.000 2.578 187 C HN 0.236 nan 8.230 nan 0.000 0.580 188 P HA -0.013 nan 4.420 nan 0.000 0.230 188 P C 0.896 178.272 177.300 0.128 0.000 1.158 188 P CA 1.118 64.299 63.100 0.134 0.000 0.769 188 P CB -0.077 31.734 31.700 0.185 0.000 0.807 189 R N -1.304 119.307 120.500 0.184 0.000 2.334 189 R HA 0.158 4.499 4.340 0.001 0.000 0.216 189 R C 1.591 177.989 176.300 0.163 0.000 0.905 189 R CA -0.251 55.983 56.100 0.223 0.000 1.064 189 R CB -0.529 29.939 30.300 0.279 0.000 1.046 189 R HN 0.158 nan 8.270 nan 0.000 0.508 190 L N 2.382 123.638 121.223 0.054 0.000 2.043 190 L HA -0.093 4.248 4.340 0.001 0.000 0.212 190 L C -1.000 175.888 176.870 0.029 0.000 1.075 190 L CA 2.035 56.867 54.840 -0.013 0.000 0.752 190 L CB -0.812 41.143 42.059 -0.173 0.000 0.891 190 L HN -0.003 nan 8.230 nan 0.000 0.432 191 P HA -0.171 nan 4.420 nan 0.000 0.216 191 P C 1.322 178.510 177.300 -0.187 0.000 1.150 191 P CA 1.591 64.602 63.100 -0.148 0.000 0.843 191 P CB -0.248 31.305 31.700 -0.245 0.000 0.787 192 H N -2.129 116.870 119.070 -0.120 0.000 2.357 192 H HA -0.085 4.471 4.556 0.001 0.000 0.301 192 H C 1.967 177.100 175.328 -0.325 0.000 1.082 192 H CA 1.133 57.005 56.048 -0.293 0.000 1.342 192 H CB -1.118 28.457 29.762 -0.312 0.000 1.389 192 H HN 0.153 nan 8.280 nan 0.000 0.511 193 F N 2.188 122.070 119.950 -0.113 0.000 2.126 193 F HA -0.185 4.343 4.527 0.002 0.000 0.299 193 F C 2.281 177.997 175.800 -0.140 0.000 1.096 193 F CA 1.516 59.463 58.000 -0.088 0.000 1.255 193 F CB -0.010 39.109 39.000 0.198 0.000 0.997 193 F HN 0.097 nan 8.300 nan 0.000 0.479 194 E N 0.124 120.356 120.200 0.053 0.000 2.106 194 E HA -0.156 4.195 4.350 0.001 0.000 0.192 194 E C 2.105 178.600 176.600 -0.174 0.000 0.984 194 E CA 0.934 57.311 56.400 -0.039 0.000 0.806 194 E CB -0.390 29.325 29.700 0.024 0.000 0.750 194 E HN 0.474 nan 8.360 nan 0.000 0.458 195 A N 0.531 123.221 122.820 -0.217 0.000 2.235 195 A HA 0.058 4.378 4.320 0.001 0.000 0.208 195 A C 0.950 178.334 177.584 -0.333 0.000 1.172 195 A CA 0.298 52.192 52.037 -0.238 0.000 0.786 195 A CB -0.028 18.838 19.000 -0.223 0.000 0.804 195 A HN 0.072 nan 8.150 nan 0.000 0.479 196 S N -0.565 114.819 115.700 -0.528 0.000 3.698 196 S HA -0.139 4.332 4.470 0.001 0.000 0.338 196 S C -0.286 173.835 174.600 -0.798 0.000 1.089 196 S CA 1.061 58.845 58.200 -0.693 0.000 0.991 196 S CB -1.349 61.721 63.200 -0.216 0.000 0.909 196 S HN 0.812 nan 8.310 nan 0.000 0.485 197 E N 0.487 120.105 120.200 -0.970 0.000 2.070 197 E HA 0.430 4.780 4.350 0.001 0.000 0.261 197 E C -0.694 175.509 176.600 -0.661 0.000 0.926 197 E CA -0.195 55.738 56.400 -0.778 0.000 0.760 197 E CB 0.519 29.565 29.700 -1.089 0.000 1.133 197 E HN 0.286 nan 8.360 nan 0.000 0.420 198 F N 1.032 121.048 119.950 0.109 0.000 2.495 198 F HA 0.475 5.002 4.527 0.000 0.000 0.327 198 F C 0.517 176.449 175.800 0.219 0.000 1.103 198 F CA -1.280 56.817 58.000 0.162 0.000 0.949 198 F CB 1.400 40.468 39.000 0.113 0.000 1.142 198 F HN 0.286 nan 8.300 nan 0.000 0.457 199 A N 4.472 127.488 122.820 0.328 0.000 2.451 199 A HA 0.394 4.715 4.320 0.001 0.000 0.266 199 A C -1.745 175.847 177.584 0.014 0.000 1.119 199 A CA -0.996 51.097 52.037 0.095 0.000 0.786 199 A CB -0.118 18.868 19.000 -0.024 0.000 1.061 199 A HN 0.563 nan 8.150 nan 0.000 0.503 200 P HA 0.035 nan 4.420 nan 0.000 0.235 200 P C 0.131 177.354 177.300 -0.128 0.000 1.177 200 P CA 1.011 64.083 63.100 -0.047 0.000 0.785 200 P CB 0.207 31.899 31.700 -0.014 0.000 0.885 201 S N -2.431 113.157 115.700 -0.187 0.000 2.587 201 S HA 0.373 4.843 4.470 0.001 0.000 0.269 201 S C 0.059 174.493 174.600 -0.278 0.000 1.154 201 S CA -0.633 57.428 58.200 -0.231 0.000 0.824 201 S CB -0.167 62.980 63.200 -0.087 0.000 1.118 201 S HN -0.223 nan 8.310 nan 0.000 0.462 202 F N 1.866 121.796 119.950 -0.035 0.000 2.456 202 F HA 0.080 4.608 4.527 0.001 0.000 0.298 202 F C 2.266 178.045 175.800 -0.034 0.000 1.104 202 F CA 1.208 59.188 58.000 -0.033 0.000 1.435 202 F CB -0.054 38.922 39.000 -0.041 0.000 1.078 202 F HN 0.813 nan 8.300 nan 0.000 0.546 203 D N -0.485 119.973 120.400 0.096 0.000 2.348 203 D HA -0.022 4.618 4.640 0.001 0.000 0.211 203 D C 0.809 177.104 176.300 -0.008 0.000 0.998 203 D CA 0.395 54.421 54.000 0.042 0.000 0.873 203 D CB -0.446 40.371 40.800 0.029 0.000 0.925 203 D HN 0.265 nan 8.370 nan 0.000 0.524 204 S N 0.432 116.108 115.700 -0.040 0.000 2.584 204 S HA 0.016 4.486 4.470 0.001 0.000 0.270 204 S C 1.141 175.674 174.600 -0.112 0.000 1.346 204 S CA -0.515 57.637 58.200 -0.079 0.000 1.018 204 S CB 1.882 65.021 63.200 -0.102 0.000 0.899 204 S HN -0.100 nan 8.310 nan 0.000 0.542 205 E N 1.699 121.816 120.200 -0.139 0.000 2.118 205 E HA -0.163 4.188 4.350 0.001 0.000 0.195 205 E C 1.865 178.263 176.600 -0.336 0.000 0.992 205 E CA 1.655 57.944 56.400 -0.186 0.000 0.804 205 E CB -0.531 29.068 29.700 -0.168 0.000 0.741 205 E HN 0.837 nan 8.360 nan 0.000 0.458 206 E N 1.020 120.950 120.200 -0.449 0.000 2.058 206 E HA -0.158 4.192 4.350 0.001 0.000 0.194 206 E C 1.999 178.335 176.600 -0.440 0.000 0.997 206 E CA 1.430 57.336 56.400 -0.824 0.000 0.801 206 E CB -0.366 29.010 29.700 -0.539 0.000 0.746 206 E HN 0.286 nan 8.360 nan 0.000 0.450 207 A N 1.307 124.005 122.820 -0.204 0.000 1.883 207 A HA -0.289 4.031 4.320 0.001 0.000 0.217 207 A C 1.945 179.494 177.584 -0.058 0.000 1.186 207 A CA 1.948 53.938 52.037 -0.078 0.000 0.624 207 A CB -0.469 18.515 19.000 -0.027 0.000 0.822 207 A HN 0.113 nan 8.150 nan 0.000 0.444 208 K N -0.328 120.020 120.400 -0.087 0.000 2.152 208 K HA -0.128 4.193 4.320 0.001 0.000 0.206 208 K C 1.710 178.278 176.600 -0.054 0.000 1.048 208 K CA 1.554 57.808 56.287 -0.054 0.000 0.933 208 K CB -0.136 32.327 32.500 -0.062 0.000 0.721 208 K HN 0.400 nan 8.250 nan 0.000 0.447 209 K N -0.444 119.879 120.400 -0.129 0.000 2.487 209 K HA 0.016 4.337 4.320 0.001 0.000 0.192 209 K C 0.610 177.257 176.600 0.079 0.000 1.027 209 K CA 0.547 56.794 56.287 -0.067 0.000 1.054 209 K CB 0.565 32.920 32.500 -0.242 0.000 0.824 209 K HN 0.360 nan 8.250 nan 0.000 0.510 210 G N 1.687 110.523 108.800 0.060 0.000 2.171 210 G HA2 -0.233 3.727 3.960 0.001 0.000 0.238 210 G HA3 -0.233 3.727 3.960 0.001 0.000 0.238 210 G C -0.071 174.892 174.900 0.105 0.000 1.039 210 G CA -0.454 44.718 45.100 0.121 0.000 0.759 210 G HN 0.084 nan 8.290 nan 0.000 0.501 211 F N -0.089 119.683 119.950 -0.298 0.000 2.485 211 F HA 0.468 4.995 4.527 0.001 0.000 0.327 211 F C 1.825 177.566 175.800 -0.098 0.000 1.203 211 F CA -1.018 56.716 58.000 -0.443 0.000 1.295 211 F CB 0.183 39.008 39.000 -0.292 0.000 1.191 211 F HN 0.343 nan 8.300 nan 0.000 0.588 212 C N 3.562 122.945 119.300 0.139 0.000 2.703 212 C HA 0.202 4.662 4.460 0.001 0.000 0.411 212 C C 1.351 176.576 174.990 0.392 0.000 1.290 212 C CA -0.549 58.667 59.018 0.331 0.000 2.054 212 C CB -0.932 27.080 27.740 0.454 0.000 2.732 212 C HN 0.686 nan 8.230 nan 0.000 0.650 213 L N 4.505 125.932 121.223 0.340 0.000 2.700 213 L HA 0.127 4.467 4.340 0.001 0.000 0.234 213 L C 1.371 178.370 176.870 0.214 0.000 1.156 213 L CA -0.028 54.937 54.840 0.208 0.000 0.946 213 L CB -0.727 41.408 42.059 0.126 0.000 1.216 213 L HN 0.866 nan 8.230 nan 0.000 0.493 214 Y N 1.616 122.035 120.300 0.199 0.000 2.181 214 Y HA -0.295 4.256 4.550 0.001 0.000 0.288 214 Y C 2.454 178.280 175.900 -0.124 0.000 1.146 214 Y CA 1.986 60.120 58.100 0.057 0.000 1.164 214 Y CB 0.142 38.690 38.460 0.146 0.000 0.982 214 Y HN 0.275 nan 8.280 nan 0.000 0.515 215 E N -0.263 119.821 120.200 -0.192 0.000 2.409 215 E HA -0.118 4.233 4.350 0.001 0.000 0.198 215 E C 1.125 177.623 176.600 -0.170 0.000 1.024 215 E CA 0.610 56.853 56.400 -0.262 0.000 0.861 215 E CB -0.212 29.378 29.700 -0.183 0.000 0.788 215 E HN 0.541 nan 8.360 nan 0.000 0.521 216 L N -0.711 120.438 121.223 -0.123 0.000 2.818 216 L HA 0.318 4.658 4.340 0.001 0.000 0.243 216 L C 1.037 177.916 176.870 0.015 0.000 1.185 216 L CA 0.329 55.119 54.840 -0.084 0.000 0.988 216 L CB 0.773 42.666 42.059 -0.276 0.000 1.292 216 L HN 0.312 nan 8.230 nan 0.000 0.519 217 G N -0.654 108.093 108.800 -0.087 0.000 2.163 217 G HA2 -0.276 3.685 3.960 0.001 0.000 0.213 217 G HA3 -0.276 3.685 3.960 0.001 0.000 0.213 217 G C 0.338 175.198 174.900 -0.066 0.000 0.991 217 G CA -0.113 44.934 45.100 -0.088 0.000 0.653 217 G HN 0.313 nan 8.290 nan 0.000 0.518 218 C N 1.761 121.048 119.300 -0.022 0.000 2.590 218 C HA 0.476 4.937 4.460 0.001 0.000 0.411 218 C C 1.524 176.563 174.990 0.082 0.000 1.420 218 C CA 0.379 59.438 59.018 0.069 0.000 1.643 218 C CB 0.046 27.886 27.740 0.165 0.000 2.528 218 C HN 0.352 nan 8.230 nan 0.000 0.606 219 K N 4.305 124.751 120.400 0.077 0.000 2.397 219 K HA 0.151 4.471 4.320 0.001 0.000 0.202 219 K C 1.855 178.491 176.600 0.060 0.000 1.022 219 K CA 0.655 56.984 56.287 0.069 0.000 1.141 219 K CB -0.270 32.272 32.500 0.069 0.000 0.857 219 K HN 0.984 nan 8.250 nan 0.000 0.514 220 G N 2.960 111.815 108.800 0.093 0.000 2.505 220 G HA2 -0.232 3.729 3.960 0.001 0.000 0.220 220 G HA3 -0.232 3.729 3.960 0.001 0.000 0.220 220 G C -1.067 173.830 174.900 -0.005 0.000 1.145 220 G CA 0.645 45.805 45.100 0.100 0.000 0.761 220 G HN 0.281 nan 8.290 nan 0.000 0.571 221 P HA 0.021 nan 4.420 nan 0.000 0.225 221 P C 1.343 178.554 177.300 -0.148 0.000 1.148 221 P CA 1.281 64.199 63.100 -0.304 0.000 0.779 221 P CB 0.032 31.422 31.700 -0.517 0.000 0.780 222 V N -6.292 113.575 119.914 -0.078 0.000 3.085 222 V HA 0.349 4.470 4.120 0.001 0.000 0.345 222 V C -0.028 176.032 176.094 -0.058 0.000 1.397 222 V CA -0.139 62.130 62.300 -0.051 0.000 1.165 222 V CB -0.449 31.388 31.823 0.023 0.000 1.153 222 V HN -0.187 nan 8.190 nan 0.000 0.495 223 T N 1.131 115.607 114.554 -0.131 0.000 2.840 223 T HA 0.599 4.949 4.350 0.001 0.000 0.287 223 T C -1.149 173.466 174.700 -0.143 0.000 0.991 223 T CA -0.066 62.004 62.100 -0.051 0.000 0.964 223 T CB 1.116 69.986 68.868 0.005 0.000 0.954 223 T HN 0.276 nan 8.240 nan 0.000 0.438 224 Y N 3.604 123.961 120.300 0.094 0.000 2.425 224 Y HA 0.577 5.127 4.550 0.001 0.000 0.347 224 Y C 0.836 176.862 175.900 0.210 0.000 0.976 224 Y CA -0.282 57.897 58.100 0.132 0.000 1.190 224 Y CB 0.582 39.133 38.460 0.151 0.000 1.136 224 Y HN 0.531 nan 8.280 nan 0.000 0.517 225 N N 1.261 120.074 118.700 0.187 0.000 3.227 225 N HA 0.112 4.853 4.740 0.001 0.000 0.241 225 N C -0.979 174.480 175.510 -0.086 0.000 1.480 225 N CA -0.591 52.502 53.050 0.072 0.000 0.886 225 N CB 1.063 39.624 38.487 0.124 0.000 1.406 225 N HN 0.546 nan 8.380 nan 0.000 0.514 226 N N -0.562 118.020 118.700 -0.197 0.000 2.282 226 N HA 0.130 4.871 4.740 0.001 0.000 0.240 226 N C 0.781 176.083 175.510 -0.348 0.000 1.182 226 N CA -0.156 52.749 53.050 -0.242 0.000 0.874 226 N CB -0.985 37.375 38.487 -0.211 0.000 1.126 226 N HN 0.416 nan 8.380 nan 0.000 0.516 227 C N 0.936 120.031 119.300 -0.341 0.000 2.398 227 C HA -0.043 4.417 4.460 0.001 0.000 0.276 227 C C -0.289 174.222 174.990 -0.799 0.000 1.222 227 C CA 0.889 59.655 59.018 -0.420 0.000 1.746 227 C CB -1.305 26.466 27.740 0.052 0.000 2.039 227 C HN 0.400 nan 8.230 nan 0.000 0.470 228 P HA -0.057 nan 4.420 nan 0.000 0.222 228 P C 1.387 178.292 177.300 -0.659 0.000 1.153 228 P CA 1.420 63.657 63.100 -1.439 0.000 0.798 228 P CB -0.061 30.936 31.700 -1.172 0.000 0.796 229 K N 0.289 120.407 120.400 -0.469 0.000 2.021 229 K HA -0.060 4.260 4.320 0.001 0.000 0.205 229 K C 1.721 178.170 176.600 -0.252 0.000 1.047 229 K CA 1.524 57.637 56.287 -0.290 0.000 0.943 229 K CB -0.404 31.959 32.500 -0.230 0.000 0.725 229 K HN 0.029 nan 8.250 nan 0.000 0.439 230 V N -1.261 118.474 119.914 -0.298 0.000 3.307 230 V HA 0.269 4.389 4.120 0.001 0.000 0.253 230 V C 0.663 176.592 176.094 -0.276 0.000 1.149 230 V CA -0.198 61.949 62.300 -0.256 0.000 1.112 230 V CB -0.775 30.890 31.823 -0.264 0.000 0.777 230 V HN 0.295 nan 8.190 nan 0.000 0.464 231 L N -1.770 119.238 121.223 -0.357 0.000 0.649 231 L HA -0.204 4.137 4.340 0.001 0.000 0.356 231 L C -0.444 176.178 176.870 -0.414 0.000 1.024 231 L CA 0.507 55.201 54.840 -0.243 0.000 1.223 231 L CB -1.184 40.859 42.059 -0.026 0.000 0.103 231 L HN 0.284 nan 8.230 nan 0.000 0.101 232 F N -0.169 119.820 119.950 0.065 0.000 2.492 232 F HA 0.387 4.915 4.527 0.001 0.000 0.327 232 F C 0.966 176.791 175.800 0.042 0.000 1.079 232 F CA -0.088 57.940 58.000 0.046 0.000 0.967 232 F CB 1.392 40.432 39.000 0.066 0.000 1.169 232 F HN 0.589 nan 8.300 nan 0.000 0.472 233 N N 0.800 119.616 118.700 0.193 0.000 2.708 233 N HA -0.303 4.438 4.740 0.001 0.000 0.251 233 N C -0.087 175.471 175.510 0.080 0.000 1.123 233 N CA 0.868 53.991 53.050 0.121 0.000 0.739 233 N CB -1.201 37.365 38.487 0.132 0.000 1.113 233 N HN 0.657 nan 8.380 nan 0.000 0.561 234 Q N -3.633 116.197 119.800 0.049 0.000 2.452 234 Q HA -0.229 4.112 4.340 0.001 0.000 0.248 234 Q C 0.833 176.867 176.000 0.056 0.000 0.874 234 Q CA 1.554 57.376 55.803 0.031 0.000 1.208 234 Q CB -1.726 27.026 28.738 0.024 0.000 1.569 234 Q HN 0.835 nan 8.270 nan 0.000 0.579 235 V N -6.934 113.035 119.914 0.091 0.000 3.180 235 V HA 0.480 4.601 4.120 0.001 0.000 0.246 235 V C 0.465 176.645 176.094 0.142 0.000 1.545 235 V CA 0.463 62.824 62.300 0.101 0.000 1.138 235 V CB 0.934 32.810 31.823 0.088 0.000 0.978 235 V HN 0.194 nan 8.190 nan 0.000 0.437 236 N N -0.168 118.652 118.700 0.201 0.000 2.934 236 N HA 0.533 5.273 4.740 0.001 0.000 0.253 236 N C -2.238 173.551 175.510 0.465 0.000 1.466 236 N CA 0.093 53.303 53.050 0.266 0.000 0.858 236 N CB 2.722 41.310 38.487 0.168 0.000 1.459 236 N HN 0.534 nan 8.380 nan 0.000 0.532 237 W N -0.048 121.351 121.300 0.165 0.000 3.074 237 W HA 0.486 5.146 4.660 0.000 0.000 0.332 237 W C -2.566 174.035 176.519 0.137 0.000 1.253 237 W CA -1.194 56.292 57.345 0.236 0.000 1.180 237 W CB -0.477 29.141 29.460 0.263 0.000 1.445 237 W HN 0.320 nan 8.180 nan 0.000 0.573 238 P HA -0.230 nan 4.420 nan 0.000 0.215 238 P C 1.849 178.881 177.300 -0.447 0.000 1.163 238 P CA 2.507 65.487 63.100 -0.200 0.000 0.894 238 P CB 0.228 31.880 31.700 -0.081 0.000 0.791 239 V N -0.399 118.888 119.914 -1.045 0.000 2.407 239 V HA -0.266 3.854 4.120 0.001 0.000 0.248 239 V C 2.661 178.355 176.094 -0.667 0.000 1.055 239 V CA 1.829 63.581 62.300 -0.913 0.000 1.049 239 V CB -1.234 29.865 31.823 -1.207 0.000 0.662 239 V HN 0.206 nan 8.190 nan 0.000 0.455 240 Q N 0.060 119.299 119.800 -0.935 0.000 2.181 240 Q HA -0.171 4.169 4.340 0.001 0.000 0.205 240 Q C 1.870 177.778 176.000 -0.153 0.000 0.980 240 Q CA 1.718 57.325 55.803 -0.327 0.000 0.862 240 Q CB -0.198 28.466 28.738 -0.122 0.000 0.905 240 Q HN 0.650 nan 8.270 nan 0.000 0.429 241 A N -0.486 122.228 122.820 -0.177 0.000 2.291 241 A HA 0.308 4.628 4.320 0.001 0.000 0.220 241 A C 1.242 178.819 177.584 -0.011 0.000 1.262 241 A CA 0.685 52.684 52.037 -0.062 0.000 0.867 241 A CB -0.600 18.369 19.000 -0.051 0.000 0.888 241 A HN 0.580 nan 8.150 nan 0.000 0.487 242 G N -1.104 107.684 108.800 -0.021 0.000 2.155 242 G HA2 -0.279 3.681 3.960 0.001 0.000 0.257 242 G HA3 -0.279 3.681 3.960 0.001 0.000 0.257 242 G C 0.112 175.121 174.900 0.182 0.000 0.983 242 G CA 0.553 45.700 45.100 0.078 0.000 0.676 242 G HN 0.822 nan 8.290 nan 0.000 0.528 243 H N 1.113 120.192 119.070 0.016 0.000 2.469 243 H HA 0.473 5.030 4.556 0.001 0.000 0.342 243 H C -2.332 173.013 175.328 0.029 0.000 1.115 243 H CA -1.546 54.547 56.048 0.075 0.000 1.204 243 H CB 2.501 32.236 29.762 -0.045 0.000 1.492 243 H HN 0.118 nan 8.280 nan 0.000 0.499 244 P HA -0.064 nan 4.420 nan 0.000 0.269 244 P C 0.149 177.528 177.300 0.132 0.000 1.215 244 P CA -0.180 62.953 63.100 0.055 0.000 0.780 244 P CB 0.733 32.426 31.700 -0.011 0.000 0.898 245 C N 3.723 123.073 119.300 0.085 0.000 2.637 245 C HA 0.141 4.602 4.460 0.001 0.000 0.418 245 C C 2.030 177.020 174.990 0.000 0.000 1.319 245 C CA -0.153 58.906 59.018 0.069 0.000 1.949 245 C CB -1.742 26.083 27.740 0.142 0.000 2.639 245 C HN 0.500 nan 8.230 nan 0.000 0.594 246 L N 4.881 126.034 121.223 -0.115 0.000 2.529 246 L HA 0.265 4.606 4.340 0.001 0.000 0.223 246 L C 1.985 178.831 176.870 -0.040 0.000 1.113 246 L CA 0.844 55.571 54.840 -0.188 0.000 0.861 246 L CB -0.628 41.062 42.059 -0.614 0.000 1.012 246 L HN 1.095 nan 8.230 nan 0.000 0.461 247 G N 0.296 109.013 108.800 -0.139 0.000 2.149 247 G HA2 -0.299 3.662 3.960 0.001 0.000 0.235 247 G HA3 -0.299 3.662 3.960 0.001 0.000 0.235 247 G C 0.849 175.406 174.900 -0.573 0.000 1.018 247 G CA 0.231 45.234 45.100 -0.162 0.000 0.728 247 G HN 0.524 nan 8.290 nan 0.000 0.508 248 C N -0.148 118.619 119.300 -0.889 0.000 2.466 248 C HA 0.388 4.848 4.460 0.001 0.000 0.283 248 C C 2.734 177.199 174.990 -0.875 0.000 1.472 248 C CA 1.320 59.281 59.018 -1.762 0.000 1.765 248 C CB -1.064 26.050 27.740 -1.044 0.000 1.724 248 C HN 1.247 nan 8.230 nan 0.000 0.560 249 S N -0.842 114.659 115.700 -0.331 0.000 2.556 249 S HA 0.164 4.635 4.470 0.001 0.000 0.216 249 S C 0.198 174.839 174.600 0.070 0.000 0.970 249 S CA 0.035 58.232 58.200 -0.005 0.000 0.912 249 S CB -0.334 62.984 63.200 0.197 0.000 0.790 249 S HN 0.657 nan 8.310 nan 0.000 0.504 250 E N 3.247 123.439 120.200 -0.013 0.000 2.301 250 E HA 0.397 4.747 4.350 0.001 0.000 0.275 250 E C -2.791 173.824 176.600 0.026 0.000 1.030 250 E CA -2.888 53.523 56.400 0.018 0.000 0.852 250 E CB 0.549 30.277 29.700 0.047 0.000 1.060 250 E HN 0.188 nan 8.360 nan 0.000 0.401 251 P HA -0.015 nan 4.420 nan 0.000 0.265 251 P C -0.444 176.849 177.300 -0.011 0.000 1.193 251 P CA 0.208 63.044 63.100 -0.440 0.000 0.765 251 P CB 0.322 31.489 31.700 -0.890 0.000 0.823 252 D N 0.961 121.454 120.400 0.156 0.000 2.911 252 D HA -0.235 4.405 4.640 0.001 0.000 0.227 252 D C 0.796 177.157 176.300 0.102 0.000 1.164 252 D CA 0.773 54.860 54.000 0.145 0.000 0.782 252 D CB -1.789 39.057 40.800 0.077 0.000 1.094 252 D HN 0.528 nan 8.370 nan 0.000 0.425 253 F N -1.658 118.287 119.950 -0.008 0.000 2.192 253 F HA -0.128 4.399 4.527 0.001 0.000 0.301 253 F C 2.110 177.863 175.800 -0.079 0.000 1.079 253 F CA 0.792 58.739 58.000 -0.089 0.000 1.303 253 F CB -1.064 37.842 39.000 -0.157 0.000 1.024 253 F HN 0.075 nan 8.300 nan 0.000 0.494 254 W N 1.322 122.235 121.300 -0.645 0.000 2.364 254 W HA -0.146 4.515 4.660 0.001 0.000 0.281 254 W C 1.668 178.012 176.519 -0.292 0.000 1.219 254 W CA 1.284 58.332 57.345 -0.496 0.000 1.220 254 W CB -0.301 28.896 29.460 -0.438 0.000 1.127 254 W HN 0.095 nan 8.180 nan 0.000 0.556 255 D N -2.151 118.254 120.400 0.007 0.000 2.423 255 D HA -0.020 4.620 4.640 0.001 0.000 0.212 255 D C 2.094 178.372 176.300 -0.036 0.000 1.060 255 D CA 1.563 55.551 54.000 -0.019 0.000 0.872 255 D CB -0.218 40.589 40.800 0.012 0.000 1.012 255 D HN 0.194 nan 8.370 nan 0.000 0.503 256 T N -2.083 112.463 114.554 -0.013 0.000 3.037 256 T HA 0.079 4.429 4.350 0.001 0.000 0.252 256 T C 1.550 176.249 174.700 -0.001 0.000 1.073 256 T CA 0.151 62.252 62.100 0.002 0.000 1.091 256 T CB 0.170 69.056 68.868 0.031 0.000 0.935 256 T HN -0.144 nan 8.240 nan 0.000 0.488 257 M N 2.758 122.358 119.600 0.000 0.000 2.333 257 M HA 0.263 4.743 4.480 0.001 0.000 0.257 257 M C 0.536 176.739 176.300 -0.160 0.000 1.078 257 M CA 0.230 55.549 55.300 0.033 0.000 1.005 257 M CB -0.165 32.592 32.600 0.263 0.000 1.444 257 M HN 0.389 nan 8.290 nan 0.000 0.496 258 T N -0.340 114.007 114.554 -0.345 0.000 2.907 258 T HA 0.628 4.978 4.350 0.001 0.000 0.284 258 T C -2.577 171.988 174.700 -0.224 0.000 1.004 258 T CA -1.655 60.134 62.100 -0.518 0.000 1.063 258 T CB 1.082 69.576 68.868 -0.623 0.000 0.992 258 T HN -0.033 nan 8.240 nan 0.000 0.483 259 P HA 0.200 nan 4.420 nan 0.000 0.268 259 P C 0.027 177.264 177.300 -0.105 0.000 1.204 259 P CA -0.456 62.564 63.100 -0.134 0.000 0.768 259 P CB 0.196 31.894 31.700 -0.003 0.000 0.842 260 F N 0.223 120.168 119.950 -0.010 0.000 2.325 260 F HA -0.042 4.486 4.527 0.001 0.000 0.299 260 F C 1.408 177.027 175.800 -0.302 0.000 1.090 260 F CA 1.162 59.060 58.000 -0.170 0.000 1.392 260 F CB -0.721 38.120 39.000 -0.264 0.000 1.053 260 F HN 0.382 nan 8.300 nan 0.000 0.521 261 Y N -0.380 120.052 120.300 0.220 0.000 2.532 261 Y HA 0.268 4.818 4.550 0.001 0.000 0.283 261 Y C 0.336 176.255 175.900 0.031 0.000 1.181 261 Y CA -0.351 57.831 58.100 0.137 0.000 1.256 261 Y CB -0.351 38.209 38.460 0.167 0.000 1.112 261 Y HN -0.008 nan 8.280 nan 0.000 0.521 262 E N -0.815 119.432 120.200 0.078 0.000 2.433 262 E HA 0.287 4.638 4.350 0.001 0.000 0.273 262 E C 0.012 176.557 176.600 -0.093 0.000 0.950 262 E CA -0.596 55.796 56.400 -0.013 0.000 0.796 262 E CB 1.515 31.217 29.700 0.003 0.000 1.330 262 E HN -0.020 nan 8.360 nan 0.000 0.455 263 Q N -0.234 119.474 119.800 -0.154 0.000 2.281 263 Q HA 0.184 4.525 4.340 0.001 0.000 0.215 263 Q C 0.667 176.603 176.000 -0.108 0.000 0.867 263 Q CA 0.012 55.699 55.803 -0.193 0.000 0.940 263 Q CB 1.149 29.667 28.738 -0.366 0.000 1.111 263 Q HN 0.654 nan 8.270 nan 0.000 0.513 264 G N 0.000 108.753 108.800 -0.078 0.000 5.446 264 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 264 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 264 G CA 0.000 45.070 45.100 -0.049 0.000 0.502 264 G HN 0.000 nan 8.290 nan 0.000 0.925