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 3cqi_1_B DATA FIRST_RESID 5 DATA SEQUENCE QIPLGIYEKA LPAXXCWLER LQLAKTLGFD FVEMSVDETD ERLSRLDWSR DATA SEQUENCE EQRLALVNAI VETGVRVPSM CLSAHRRFPL GSEDDAVRAQ GLEIMRKAIQ DATA SEQUENCE FAQDVGIRVI QLAGYDVYYQ EANNETRRRF RDGLKESVEM ASRAQVTLAM DATA SEQUENCE EIMDYPLMNS ISKALGYAHY LNNPWFQLYP DIGNLSAWDN DVQMELQAGI DATA SEQUENCE GHIVAVHVKD TKPXXFKNVP FGEGVVDFER CFETLKQSGY CGPYLIEMWS DATA SEQUENCE ETAEDPAAEV AKARDWVKAR MAKAGMV 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 176.013 176.000 0.022 0.000 1.003 5 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 5 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 6 I N 2.816 123.409 120.570 0.040 0.000 2.405 6 I HA 0.336 4.507 4.170 0.002 0.000 0.280 6 I C -2.300 173.907 176.117 0.150 0.000 1.027 6 I CA -1.847 59.511 61.300 0.096 0.000 1.161 6 I CB 1.377 39.402 38.000 0.042 0.000 1.300 6 I HN 0.259 nan 8.210 nan 0.000 0.463 7 P HA 0.191 nan 4.420 nan 0.000 0.271 7 P C -0.992 176.580 177.300 0.454 0.000 1.226 7 P CA -0.254 63.025 63.100 0.300 0.000 0.765 7 P CB 0.671 32.523 31.700 0.253 0.000 0.835 8 L N 3.711 125.153 121.223 0.364 0.000 2.356 8 L HA 0.777 5.118 4.340 0.002 0.000 0.277 8 L C 0.094 176.964 176.870 -0.001 0.000 0.996 8 L CA -0.066 54.929 54.840 0.259 0.000 0.822 8 L CB 1.632 43.775 42.059 0.139 0.000 1.256 8 L HN 0.521 nan 8.230 nan 0.000 0.413 9 G N 3.699 112.220 108.800 -0.464 0.000 2.600 9 G HA2 0.667 4.629 3.960 0.002 0.000 0.303 9 G HA3 0.667 4.629 3.960 0.002 0.000 0.303 9 G C -1.858 172.644 174.900 -0.664 0.000 1.253 9 G CA -0.501 43.835 45.100 -1.273 0.000 0.974 9 G HN 0.541 nan 8.290 nan 0.000 0.483 10 I N -0.402 119.686 120.570 -0.803 0.000 2.545 10 I HA 0.516 4.687 4.170 0.002 0.000 0.292 10 I C -1.113 174.825 176.117 -0.298 0.000 1.040 10 I CA -1.282 59.567 61.300 -0.752 0.000 1.068 10 I CB 1.824 38.991 38.000 -1.387 0.000 1.251 10 I HN 0.484 nan 8.210 nan 0.000 0.424 11 Y N 5.627 125.713 120.300 -0.357 0.000 2.497 11 Y HA 0.079 4.630 4.550 0.002 0.000 0.334 11 Y C 1.608 177.375 175.900 -0.221 0.000 1.199 11 Y CA 0.493 58.436 58.100 -0.261 0.000 1.425 11 Y CB 0.694 38.914 38.460 -0.400 0.000 1.291 11 Y HN 0.821 nan 8.280 nan 0.000 0.562 12 E N 3.309 123.218 120.200 -0.485 0.000 2.130 12 E HA -0.253 4.098 4.350 0.002 0.000 0.196 12 E C 1.017 177.327 176.600 -0.483 0.000 0.998 12 E CA 1.828 57.974 56.400 -0.423 0.000 0.806 12 E CB 0.070 29.586 29.700 -0.306 0.000 0.738 12 E HN 0.752 nan 8.360 nan 0.000 0.459 13 K N -0.493 119.470 120.400 -0.729 0.000 2.487 13 K HA 0.084 4.405 4.320 0.002 0.000 0.192 13 K C 1.583 178.045 176.600 -0.231 0.000 1.027 13 K CA 0.393 56.436 56.287 -0.407 0.000 1.054 13 K CB 0.380 32.677 32.500 -0.338 0.000 0.824 13 K HN 0.116 nan 8.250 nan 0.000 0.510 14 A N 0.858 123.526 122.820 -0.252 0.000 2.123 14 A HA 0.102 4.423 4.320 0.002 0.000 0.214 14 A C 0.780 178.294 177.584 -0.116 0.000 1.152 14 A CA 0.396 52.343 52.037 -0.150 0.000 0.728 14 A CB -0.012 18.887 19.000 -0.169 0.000 0.814 14 A HN 0.099 nan 8.150 nan 0.000 0.464 15 L N -0.234 120.895 121.223 -0.156 0.000 2.334 15 L HA 0.426 4.768 4.340 0.002 0.000 0.272 15 L C -2.588 174.210 176.870 -0.121 0.000 1.020 15 L CA -2.573 52.191 54.840 -0.127 0.000 0.812 15 L CB 1.229 43.194 42.059 -0.157 0.000 1.264 15 L HN -0.116 nan 8.230 nan 0.000 0.439 16 P HA 0.082 nan 4.420 nan 0.000 0.269 16 P C -0.603 176.630 177.300 -0.111 0.000 1.215 16 P CA -0.163 62.891 63.100 -0.077 0.000 0.780 16 P CB 0.602 32.270 31.700 -0.054 0.000 0.898 21 W N 0.659 121.999 121.300 0.066 0.000 2.363 21 W HA 0.013 4.674 4.660 0.001 0.000 0.296 21 W C 2.215 178.770 176.519 0.060 0.000 1.212 21 W CA 1.652 59.049 57.345 0.086 0.000 1.260 21 W CB -0.162 29.383 29.460 0.141 0.000 1.131 21 W HN 0.809 nan 8.180 nan 0.000 0.530 22 L N 0.913 122.276 121.223 0.233 0.000 2.012 22 L HA -0.235 4.106 4.340 0.002 0.000 0.210 22 L C 2.248 179.173 176.870 0.092 0.000 1.073 22 L CA 2.359 57.286 54.840 0.145 0.000 0.748 22 L CB -1.175 40.941 42.059 0.095 0.000 0.891 22 L HN 0.089 nan 8.230 nan 0.000 0.431 23 E N -0.849 119.379 120.200 0.047 0.000 2.077 23 E HA -0.285 4.066 4.350 0.002 0.000 0.193 23 E C 2.442 179.035 176.600 -0.012 0.000 0.989 23 E CA 1.213 57.618 56.400 0.009 0.000 0.800 23 E CB -0.176 29.514 29.700 -0.017 0.000 0.746 23 E HN 0.422 nan 8.360 nan 0.000 0.452 24 R N 0.129 120.593 120.500 -0.061 0.000 2.083 24 R HA -0.153 4.188 4.340 0.002 0.000 0.237 24 R C 2.369 178.672 176.300 0.006 0.000 1.137 24 R CA 1.520 57.552 56.100 -0.114 0.000 0.951 24 R CB -0.210 29.873 30.300 -0.362 0.000 0.851 24 R HN 0.237 nan 8.270 nan 0.000 0.434 25 L N 0.084 121.372 121.223 0.108 0.000 2.072 25 L HA -0.137 4.204 4.340 0.002 0.000 0.205 25 L C 2.682 179.620 176.870 0.113 0.000 1.079 25 L CA 1.290 56.225 54.840 0.158 0.000 0.752 25 L CB -0.429 41.764 42.059 0.224 0.000 0.906 25 L HN 0.296 nan 8.230 nan 0.000 0.436 26 Q N -0.276 119.576 119.800 0.087 0.000 2.084 26 Q HA -0.245 4.096 4.340 0.002 0.000 0.202 26 Q C 2.237 178.273 176.000 0.059 0.000 0.978 26 Q CA 1.462 57.306 55.803 0.068 0.000 0.844 26 Q CB -0.195 28.575 28.738 0.052 0.000 0.898 26 Q HN 0.305 nan 8.270 nan 0.000 0.426 27 L N 0.545 121.796 121.223 0.045 0.000 2.012 27 L HA -0.173 4.168 4.340 0.002 0.000 0.210 27 L C 2.129 179.048 176.870 0.082 0.000 1.073 27 L CA 2.278 57.144 54.840 0.043 0.000 0.748 27 L CB -0.900 41.166 42.059 0.012 0.000 0.891 27 L HN 0.144 nan 8.230 nan 0.000 0.431 28 A N -0.740 122.137 122.820 0.095 0.000 1.933 28 A HA -0.278 4.043 4.320 0.002 0.000 0.218 28 A C 2.458 180.171 177.584 0.216 0.000 1.175 28 A CA 2.003 54.145 52.037 0.175 0.000 0.628 28 A CB -0.662 18.407 19.000 0.116 0.000 0.814 28 A HN 0.533 nan 8.150 nan 0.000 0.444 29 K N -0.376 120.108 120.400 0.140 0.000 2.032 29 K HA -0.184 4.137 4.320 0.002 0.000 0.209 29 K C 2.125 178.765 176.600 0.067 0.000 1.048 29 K CA 2.110 58.459 56.287 0.103 0.000 0.927 29 K CB -0.366 32.184 32.500 0.084 0.000 0.712 29 K HN 0.648 nan 8.250 nan 0.000 0.441 30 T N -0.943 113.648 114.554 0.063 0.000 2.962 30 T HA -0.051 4.300 4.350 0.002 0.000 0.270 30 T C 1.717 176.433 174.700 0.028 0.000 1.088 30 T CA 0.750 62.873 62.100 0.037 0.000 1.127 30 T CB -0.114 68.775 68.868 0.034 0.000 0.883 30 T HN 0.184 nan 8.240 nan 0.000 0.493 31 L N 0.497 121.761 121.223 0.069 0.000 2.591 31 L HA 0.376 4.717 4.340 0.002 0.000 0.228 31 L C 1.955 178.717 176.870 -0.181 0.000 1.133 31 L CA 0.425 55.297 54.840 0.052 0.000 0.880 31 L CB -0.329 41.890 42.059 0.267 0.000 1.033 31 L HN 0.606 nan 8.230 nan 0.000 0.450 32 G N -0.402 108.305 108.800 -0.155 0.000 2.131 32 G HA2 -0.277 3.684 3.960 0.002 0.000 0.223 32 G HA3 -0.277 3.684 3.960 0.002 0.000 0.223 32 G C -0.024 174.650 174.900 -0.376 0.000 0.990 32 G CA -0.505 44.429 45.100 -0.277 0.000 0.671 32 G HN 0.139 nan 8.290 nan 0.000 0.521 33 F N 0.998 120.935 119.950 -0.021 0.000 2.385 33 F HA 0.455 4.983 4.527 0.002 0.000 0.336 33 F C 1.318 177.120 175.800 0.003 0.000 1.100 33 F CA -0.752 57.219 58.000 -0.050 0.000 1.116 33 F CB 1.042 39.981 39.000 -0.102 0.000 1.166 33 F HN -0.051 nan 8.300 nan 0.000 0.511 34 D N 1.924 122.458 120.400 0.223 0.000 2.289 34 D HA -0.004 4.637 4.640 0.002 0.000 0.207 34 D C -0.125 176.415 176.300 0.400 0.000 0.966 34 D CA 1.239 55.407 54.000 0.281 0.000 0.868 34 D CB 0.250 41.258 40.800 0.345 0.000 0.943 34 D HN 0.348 nan 8.370 nan 0.000 0.514 35 F N -1.668 118.410 119.950 0.214 0.000 2.741 35 F HA 0.518 5.046 4.527 0.002 0.000 0.311 35 F C -1.734 174.164 175.800 0.162 0.000 1.149 35 F CA -1.337 56.769 58.000 0.176 0.000 0.930 35 F CB 1.106 40.197 39.000 0.153 0.000 1.312 35 F HN -0.401 nan 8.300 nan 0.000 0.450 36 V N 1.168 121.291 119.914 0.348 0.000 2.604 36 V HA 0.424 4.545 4.120 0.002 0.000 0.305 36 V C -0.747 175.603 176.094 0.426 0.000 1.043 36 V CA -0.710 61.734 62.300 0.239 0.000 0.888 36 V CB 1.597 33.582 31.823 0.270 0.000 0.995 36 V HN 0.873 nan 8.190 nan 0.000 0.429 37 E N 4.369 124.800 120.200 0.384 0.000 2.167 37 E HA 0.411 4.762 4.350 0.002 0.000 0.284 37 E C -0.260 176.546 176.600 0.344 0.000 1.016 37 E CA -0.500 56.161 56.400 0.436 0.000 0.817 37 E CB 1.149 31.169 29.700 0.532 0.000 1.080 37 E HN 0.727 nan 8.360 nan 0.000 0.397 38 M N 3.720 123.506 119.600 0.310 0.000 2.242 38 M HA 0.145 4.627 4.480 0.002 0.000 0.344 38 M C -0.535 175.876 176.300 0.185 0.000 1.140 38 M CA 0.049 55.516 55.300 0.277 0.000 1.160 38 M CB 1.181 33.869 32.600 0.147 0.000 1.491 38 M HN 0.459 nan 8.290 nan 0.000 0.459 39 S N 3.260 119.020 115.700 0.101 0.000 2.437 39 S HA 0.587 5.058 4.470 0.002 0.000 0.305 39 S C -1.127 173.475 174.600 0.004 0.000 1.109 39 S CA -0.738 57.506 58.200 0.073 0.000 1.099 39 S CB 0.922 64.101 63.200 -0.036 0.000 1.004 39 S HN 0.590 nan 8.310 nan 0.000 0.475 40 V N 6.291 126.192 119.914 -0.021 0.000 2.289 40 V HA 0.312 4.433 4.120 0.002 0.000 0.272 40 V C -0.298 175.770 176.094 -0.043 0.000 1.026 40 V CA -0.769 61.470 62.300 -0.103 0.000 0.807 40 V CB 0.646 32.333 31.823 -0.225 0.000 1.044 40 V HN 0.980 nan 8.190 nan 0.000 0.443 41 D N 2.155 122.552 120.400 -0.005 0.000 2.511 41 D HA 0.228 4.869 4.640 0.002 0.000 0.283 41 D C 0.875 177.188 176.300 0.023 0.000 1.198 41 D CA -0.597 53.419 54.000 0.028 0.000 1.097 41 D CB 0.825 41.665 40.800 0.066 0.000 1.160 41 D HN 0.278 nan 8.370 nan 0.000 0.589 42 E N -1.015 119.202 120.200 0.028 0.000 2.358 42 E HA 0.013 4.364 4.350 0.002 0.000 0.195 42 E C 0.265 176.888 176.600 0.038 0.000 1.010 42 E CA 0.593 57.011 56.400 0.030 0.000 0.856 42 E CB -0.183 29.515 29.700 -0.002 0.000 0.795 42 E HN 0.610 nan 8.360 nan 0.000 0.504 43 T N -0.286 114.286 114.554 0.030 0.000 2.930 43 T HA -0.004 4.347 4.350 0.002 0.000 0.306 43 T C 0.586 175.308 174.700 0.038 0.000 1.045 43 T CA -0.634 61.483 62.100 0.028 0.000 1.134 43 T CB 1.158 70.040 68.868 0.024 0.000 0.961 43 T HN -0.204 nan 8.240 nan 0.000 0.545 44 D N 1.007 121.433 120.400 0.044 0.000 2.182 44 D HA -0.121 4.520 4.640 0.002 0.000 0.201 44 D C 1.802 178.122 176.300 0.032 0.000 0.986 44 D CA 1.318 55.346 54.000 0.046 0.000 0.847 44 D CB -0.183 40.646 40.800 0.049 0.000 0.942 44 D HN 0.918 nan 8.370 nan 0.000 0.467 45 E N 0.722 120.943 120.200 0.035 0.000 2.033 45 E HA -0.221 4.130 4.350 0.002 0.000 0.199 45 E C 1.989 178.608 176.600 0.032 0.000 1.011 45 E CA 1.092 57.520 56.400 0.046 0.000 0.815 45 E CB 0.123 29.851 29.700 0.046 0.000 0.755 45 E HN 0.178 nan 8.360 nan 0.000 0.451 46 R N -0.161 120.342 120.500 0.004 0.000 2.153 46 R HA 0.026 4.367 4.340 0.002 0.000 0.218 46 R C 2.602 178.823 176.300 -0.131 0.000 1.072 46 R CA 0.471 56.543 56.100 -0.045 0.000 0.990 46 R CB -0.106 30.177 30.300 -0.029 0.000 0.889 46 R HN 0.272 nan 8.270 nan 0.000 0.452 47 L N 0.877 122.049 121.223 -0.085 0.000 2.131 47 L HA -0.182 4.159 4.340 0.002 0.000 0.210 47 L C 2.474 179.258 176.870 -0.145 0.000 1.092 47 L CA 1.440 56.209 54.840 -0.118 0.000 0.759 47 L CB -0.385 41.650 42.059 -0.040 0.000 0.903 47 L HN 0.280 nan 8.230 nan 0.000 0.435 48 S N -0.324 115.330 115.700 -0.076 0.000 2.442 48 S HA -0.216 4.255 4.470 0.002 0.000 0.236 48 S C 1.954 176.495 174.600 -0.098 0.000 1.007 48 S CA 0.741 58.928 58.200 -0.022 0.000 0.965 48 S CB -0.421 62.823 63.200 0.073 0.000 0.773 48 S HN 0.404 nan 8.310 nan 0.000 0.504 49 R N 1.015 121.295 120.500 -0.366 0.000 2.117 49 R HA 0.034 4.375 4.340 0.002 0.000 0.243 49 R C 2.110 177.987 176.300 -0.704 0.000 1.143 49 R CA 1.659 57.146 56.100 -1.022 0.000 0.968 49 R CB -0.787 28.772 30.300 -1.235 0.000 0.863 49 R HN 0.450 nan 8.270 nan 0.000 0.444 50 L N 0.679 121.608 121.223 -0.490 0.000 2.456 50 L HA -0.122 4.219 4.340 0.002 0.000 0.224 50 L C 0.659 177.525 176.870 -0.006 0.000 1.148 50 L CA 0.783 55.470 54.840 -0.255 0.000 0.825 50 L CB -0.195 41.719 42.059 -0.241 0.000 0.937 50 L HN 0.149 nan 8.230 nan 0.000 0.450 51 D N -1.939 118.476 120.400 0.024 0.000 2.402 51 D HA 0.008 4.649 4.640 0.002 0.000 0.216 51 D C 0.293 176.750 176.300 0.263 0.000 1.128 51 D CA -0.206 53.864 54.000 0.118 0.000 0.833 51 D CB 0.186 41.031 40.800 0.075 0.000 0.971 51 D HN 0.048 nan 8.370 nan 0.000 0.503 52 W N 3.240 124.615 121.300 0.125 0.000 2.293 52 W HA -0.034 4.626 4.660 0.001 0.000 0.342 52 W C 1.490 178.051 176.519 0.071 0.000 1.274 52 W CA -0.874 56.543 57.345 0.120 0.000 1.290 52 W CB 0.063 29.642 29.460 0.198 0.000 1.176 52 W HN -0.163 nan 8.180 nan 0.000 0.570 53 S N 3.128 118.951 115.700 0.205 0.000 2.596 53 S HA 0.229 4.700 4.470 0.002 0.000 0.260 53 S C 1.267 175.906 174.600 0.064 0.000 1.336 53 S CA -0.263 57.991 58.200 0.090 0.000 0.993 53 S CB 0.944 64.156 63.200 0.021 0.000 0.923 53 S HN 0.515 nan 8.310 nan 0.000 0.567 54 R N 0.803 121.319 120.500 0.027 0.000 2.091 54 R HA -0.108 4.233 4.340 0.002 0.000 0.238 54 R C 2.409 178.689 176.300 -0.033 0.000 1.136 54 R CA 2.025 58.124 56.100 -0.001 0.000 0.959 54 R CB -0.453 29.843 30.300 -0.008 0.000 0.856 54 R HN 0.786 nan 8.270 nan 0.000 0.437 55 E N 0.442 120.614 120.200 -0.047 0.000 2.110 55 E HA -0.233 4.118 4.350 0.002 0.000 0.193 55 E C 2.104 178.621 176.600 -0.138 0.000 0.988 55 E CA 1.104 57.457 56.400 -0.077 0.000 0.804 55 E CB 0.015 29.673 29.700 -0.070 0.000 0.745 55 E HN 0.431 nan 8.360 nan 0.000 0.458 56 Q N 0.217 119.901 119.800 -0.193 0.000 2.083 56 Q HA -0.102 4.239 4.340 0.002 0.000 0.198 56 Q C 2.186 177.966 176.000 -0.368 0.000 0.969 56 Q CA 0.940 56.482 55.803 -0.435 0.000 0.838 56 Q CB 0.015 28.304 28.738 -0.748 0.000 0.900 56 Q HN 0.121 nan 8.270 nan 0.000 0.436 57 R N 0.326 120.774 120.500 -0.087 0.000 2.073 57 R HA -0.093 4.248 4.340 0.002 0.000 0.234 57 R C 2.256 178.499 176.300 -0.094 0.000 1.134 57 R CA 1.125 57.214 56.100 -0.018 0.000 0.952 57 R CB -0.291 29.976 30.300 -0.055 0.000 0.850 57 R HN 0.192 nan 8.270 nan 0.000 0.433 58 L N 0.020 121.188 121.223 -0.091 0.000 2.083 58 L HA -0.172 4.169 4.340 0.002 0.000 0.209 58 L C 2.582 179.406 176.870 -0.077 0.000 1.083 58 L CA 1.187 55.980 54.840 -0.078 0.000 0.752 58 L CB -0.578 41.443 42.059 -0.063 0.000 0.899 58 L HN 0.296 nan 8.230 nan 0.000 0.433 59 A N -0.029 122.727 122.820 -0.106 0.000 1.902 59 A HA -0.228 4.093 4.320 0.002 0.000 0.217 59 A C 2.200 179.748 177.584 -0.060 0.000 1.181 59 A CA 1.701 53.682 52.037 -0.093 0.000 0.623 59 A CB -0.611 18.304 19.000 -0.142 0.000 0.818 59 A HN 0.324 nan 8.150 nan 0.000 0.443 60 L N 0.012 121.186 121.223 -0.082 0.000 2.027 60 L HA -0.094 4.247 4.340 0.002 0.000 0.206 60 L C 2.408 179.260 176.870 -0.031 0.000 1.074 60 L CA 1.964 56.779 54.840 -0.041 0.000 0.745 60 L CB -0.711 41.321 42.059 -0.046 0.000 0.898 60 L HN 0.156 nan 8.230 nan 0.000 0.433 61 V N 0.586 120.468 119.914 -0.053 0.000 2.282 61 V HA -0.355 3.766 4.120 0.002 0.000 0.249 61 V C 2.457 178.544 176.094 -0.012 0.000 1.057 61 V CA 2.021 64.296 62.300 -0.040 0.000 1.032 61 V CB -1.078 30.712 31.823 -0.056 0.000 0.645 61 V HN 0.518 nan 8.190 nan 0.000 0.447 62 N N 0.670 119.362 118.700 -0.013 0.000 2.036 62 N HA -0.185 4.556 4.740 0.002 0.000 0.195 62 N C 1.874 177.398 175.510 0.023 0.000 1.037 62 N CA 1.967 55.017 53.050 0.001 0.000 0.855 62 N CB -0.753 37.730 38.487 -0.007 0.000 1.033 62 N HN 0.515 nan 8.380 nan 0.000 0.423 63 A N 0.747 123.592 122.820 0.040 0.000 1.933 63 A HA -0.062 4.259 4.320 0.002 0.000 0.218 63 A C 2.365 180.001 177.584 0.087 0.000 1.175 63 A CA 0.969 53.052 52.037 0.077 0.000 0.628 63 A CB -0.670 18.405 19.000 0.125 0.000 0.814 63 A HN 0.253 nan 8.150 nan 0.000 0.444 64 I N -0.709 119.906 120.570 0.074 0.000 2.226 64 I HA -0.199 3.972 4.170 0.002 0.000 0.245 64 I C 2.308 178.462 176.117 0.061 0.000 1.100 64 I CA 1.069 62.416 61.300 0.077 0.000 1.374 64 I CB -0.215 37.816 38.000 0.052 0.000 1.057 64 I HN 0.151 nan 8.210 nan 0.000 0.413 65 V N 0.406 120.344 119.914 0.040 0.000 2.427 65 V HA -0.252 3.869 4.120 0.002 0.000 0.248 65 V C 2.437 178.552 176.094 0.036 0.000 1.051 65 V CA 1.784 64.103 62.300 0.032 0.000 1.048 65 V CB -0.514 31.319 31.823 0.017 0.000 0.666 65 V HN 0.453 nan 8.190 nan 0.000 0.456 66 E N 0.360 120.584 120.200 0.040 0.000 2.072 66 E HA -0.205 4.146 4.350 0.002 0.000 0.191 66 E C 2.265 178.893 176.600 0.048 0.000 0.985 66 E CA 1.860 58.283 56.400 0.039 0.000 0.801 66 E CB 0.009 29.732 29.700 0.038 0.000 0.750 66 E HN 0.780 nan 8.360 nan 0.000 0.452 67 T N -3.621 110.971 114.554 0.064 0.000 3.054 67 T HA 0.172 4.524 4.350 0.002 0.000 0.259 67 T C 1.551 176.295 174.700 0.074 0.000 1.092 67 T CA 0.769 62.912 62.100 0.072 0.000 1.121 67 T CB 0.341 69.266 68.868 0.094 0.000 0.912 67 T HN 0.309 nan 8.240 nan 0.000 0.489 68 G N 0.794 109.638 108.800 0.074 0.000 2.162 68 G HA2 -0.223 3.738 3.960 0.002 0.000 0.260 68 G HA3 -0.223 3.738 3.960 0.002 0.000 0.260 68 G C 0.062 175.026 174.900 0.106 0.000 0.976 68 G CA 0.070 45.216 45.100 0.077 0.000 0.655 68 G HN 0.756 nan 8.290 nan 0.000 0.533 69 V N 2.892 122.882 119.914 0.127 0.000 2.348 69 V HA 0.461 4.582 4.120 0.002 0.000 0.270 69 V C 0.844 177.051 176.094 0.190 0.000 1.037 69 V CA -1.094 61.310 62.300 0.173 0.000 0.872 69 V CB 1.066 32.997 31.823 0.181 0.000 1.002 69 V HN 0.314 nan 8.190 nan 0.000 0.464 70 R N 3.268 123.896 120.500 0.215 0.000 2.641 70 R HA 0.394 4.735 4.340 0.002 0.000 0.269 70 R C -0.454 175.987 176.300 0.235 0.000 1.074 70 R CA -0.422 55.787 56.100 0.181 0.000 1.133 70 R CB 1.146 31.526 30.300 0.134 0.000 1.029 70 R HN 0.438 nan 8.270 nan 0.000 0.488 71 V N 4.667 124.672 119.914 0.152 0.000 2.235 71 V HA 0.154 4.275 4.120 0.002 0.000 0.266 71 V C -1.441 174.712 176.094 0.099 0.000 1.055 71 V CA -0.960 61.437 62.300 0.161 0.000 0.844 71 V CB 1.213 33.069 31.823 0.054 0.000 1.097 71 V HN 0.668 nan 8.190 nan 0.000 0.453 72 P HA 0.091 nan 4.420 nan 0.000 0.251 72 P C 0.306 177.624 177.300 0.029 0.000 1.223 72 P CA 0.480 63.566 63.100 -0.023 0.000 0.796 72 P CB 0.644 32.221 31.700 -0.204 0.000 1.068 73 S N -0.638 115.138 115.700 0.126 0.000 2.546 73 S HA 0.673 5.144 4.470 0.002 0.000 0.274 73 S C -0.786 173.944 174.600 0.217 0.000 1.121 73 S CA -0.850 57.466 58.200 0.193 0.000 0.887 73 S CB 1.877 65.255 63.200 0.298 0.000 1.094 73 S HN -0.043 nan 8.310 nan 0.000 0.474 74 M N 2.479 122.187 119.600 0.180 0.000 2.253 74 M HA 0.482 4.963 4.480 0.002 0.000 0.314 74 M C -1.289 175.089 176.300 0.130 0.000 1.019 74 M CA -0.606 54.776 55.300 0.136 0.000 0.932 74 M CB 1.348 33.986 32.600 0.063 0.000 1.606 74 M HN 0.997 nan 8.290 nan 0.000 0.430 75 C N 6.833 126.228 119.300 0.158 0.000 2.281 75 C HA 0.442 4.903 4.460 0.002 0.000 0.336 75 C C -0.059 174.971 174.990 0.067 0.000 1.217 75 C CA -0.647 58.440 59.018 0.115 0.000 1.730 75 C CB -0.624 27.255 27.740 0.231 0.000 2.338 75 C HN 0.816 nan 8.230 nan 0.000 0.521 76 L N 7.121 128.355 121.223 0.019 0.000 2.449 76 L HA 0.318 4.659 4.340 0.002 0.000 0.255 76 L C 1.456 178.321 176.870 -0.009 0.000 1.167 76 L CA 0.624 55.447 54.840 -0.029 0.000 1.090 76 L CB 0.337 42.361 42.059 -0.058 0.000 1.385 76 L HN 0.879 nan 8.230 nan 0.000 0.411 77 S N 0.591 116.305 115.700 0.024 0.000 2.593 77 S HA 0.093 4.564 4.470 0.002 0.000 0.217 77 S C 1.829 176.445 174.600 0.026 0.000 0.966 77 S CA 0.269 58.501 58.200 0.054 0.000 0.914 77 S CB -0.037 63.212 63.200 0.081 0.000 0.776 77 S HN 0.572 nan 8.310 nan 0.000 0.523 78 A N 1.909 124.717 122.820 -0.020 0.000 2.070 78 A HA -0.133 4.188 4.320 0.002 0.000 0.220 78 A C 1.907 179.545 177.584 0.091 0.000 1.159 78 A CA 1.318 53.364 52.037 0.014 0.000 0.656 78 A CB -0.954 18.032 19.000 -0.024 0.000 0.800 78 A HN 0.650 nan 8.150 nan 0.000 0.453 79 H N -0.709 118.443 119.070 0.136 0.000 2.521 79 H HA -0.036 4.521 4.556 0.002 0.000 0.286 79 H C 2.061 177.439 175.328 0.083 0.000 1.034 79 H CA 1.202 57.346 56.048 0.159 0.000 1.278 79 H CB -0.182 29.684 29.762 0.174 0.000 1.386 79 H HN 0.554 nan 8.280 nan 0.000 0.567 80 R N 0.761 121.298 120.500 0.061 0.000 2.091 80 R HA -0.124 4.217 4.340 0.002 0.000 0.238 80 R C 2.386 178.626 176.300 -0.099 0.000 1.136 80 R CA 1.370 57.290 56.100 -0.300 0.000 0.959 80 R CB 0.071 30.001 30.300 -0.617 0.000 0.856 80 R HN 0.202 nan 8.270 nan 0.000 0.437 81 R N -0.985 119.493 120.500 -0.037 0.000 2.127 81 R HA -0.009 4.332 4.340 0.002 0.000 0.217 81 R C -0.197 175.807 176.300 -0.493 0.000 1.074 81 R CA 0.818 56.772 56.100 -0.245 0.000 0.991 81 R CB 0.350 30.384 30.300 -0.444 0.000 0.895 81 R HN 0.050 nan 8.270 nan 0.000 0.450 82 F N 2.234 122.265 119.950 0.136 0.000 2.531 82 F HA 0.415 4.943 4.527 0.001 0.000 0.333 82 F C -2.259 173.667 175.800 0.211 0.000 1.292 82 F CA -2.771 55.320 58.000 0.151 0.000 1.184 82 F CB 1.396 40.476 39.000 0.133 0.000 1.426 82 F HN -0.095 nan 8.300 nan 0.000 0.559 83 P HA 0.119 nan 4.420 nan 0.000 0.275 83 P C 0.902 178.289 177.300 0.145 0.000 1.227 83 P CA -0.125 63.087 63.100 0.187 0.000 0.781 83 P CB 1.627 33.394 31.700 0.112 0.000 0.906 84 L N 1.877 123.149 121.223 0.083 0.000 2.275 84 L HA -0.052 4.290 4.340 0.002 0.000 0.215 84 L C 2.277 179.236 176.870 0.150 0.000 1.119 84 L CA 1.718 56.594 54.840 0.059 0.000 0.790 84 L CB -0.901 41.124 42.059 -0.057 0.000 0.919 84 L HN 0.548 nan 8.230 nan 0.000 0.443 85 G N -1.168 107.761 108.800 0.215 0.000 3.141 85 G HA2 -0.058 3.903 3.960 0.002 0.000 0.218 85 G HA3 -0.058 3.903 3.960 0.002 0.000 0.218 85 G C 0.630 175.599 174.900 0.115 0.000 1.170 85 G CA -0.119 45.091 45.100 0.183 0.000 0.769 85 G HN 0.189 nan 8.290 nan 0.000 0.546 86 S N 0.080 115.844 115.700 0.106 0.000 2.537 86 S HA 0.040 4.511 4.470 0.002 0.000 0.286 86 S C 1.267 175.912 174.600 0.076 0.000 1.299 86 S CA -0.094 58.159 58.200 0.089 0.000 1.067 86 S CB 0.681 63.943 63.200 0.104 0.000 0.864 86 S HN 0.497 nan 8.310 nan 0.000 0.494 87 E N 2.187 122.424 120.200 0.062 0.000 2.482 87 E HA -0.043 4.308 4.350 0.002 0.000 0.196 87 E C -0.150 176.479 176.600 0.049 0.000 1.047 87 E CA 0.216 56.647 56.400 0.051 0.000 0.869 87 E CB 0.173 29.898 29.700 0.042 0.000 0.836 87 E HN 0.595 nan 8.360 nan 0.000 0.520 88 D N 0.939 121.373 120.400 0.056 0.000 2.365 88 D HA -0.020 4.621 4.640 0.002 0.000 0.237 88 D C 0.215 176.553 176.300 0.065 0.000 1.190 88 D CA -0.166 53.868 54.000 0.056 0.000 0.867 88 D CB 0.883 41.720 40.800 0.060 0.000 1.050 88 D HN -0.134 nan 8.370 nan 0.000 0.491 89 D N 3.147 123.579 120.400 0.053 0.000 2.133 89 D HA -0.196 4.445 4.640 0.002 0.000 0.195 89 D C 1.797 178.131 176.300 0.057 0.000 0.997 89 D CA 1.515 55.545 54.000 0.051 0.000 0.840 89 D CB -0.068 40.755 40.800 0.038 0.000 0.947 89 D HN 0.568 nan 8.370 nan 0.000 0.452 90 A N 0.397 123.253 122.820 0.060 0.000 1.902 90 A HA -0.150 4.171 4.320 0.002 0.000 0.217 90 A C 2.538 180.183 177.584 0.101 0.000 1.181 90 A CA 1.400 53.477 52.037 0.066 0.000 0.623 90 A CB -0.726 18.311 19.000 0.063 0.000 0.818 90 A HN 0.166 nan 8.150 nan 0.000 0.443 91 V N -0.192 119.803 119.914 0.135 0.000 2.307 91 V HA -0.228 3.893 4.120 0.002 0.000 0.245 91 V C 2.630 178.851 176.094 0.211 0.000 1.045 91 V CA 2.222 64.656 62.300 0.224 0.000 1.024 91 V CB -0.792 31.145 31.823 0.190 0.000 0.651 91 V HN 0.666 nan 8.190 nan 0.000 0.449 92 R N 0.290 120.874 120.500 0.140 0.000 2.091 92 R HA -0.194 4.147 4.340 0.002 0.000 0.238 92 R C 2.279 178.632 176.300 0.088 0.000 1.136 92 R CA 1.784 57.952 56.100 0.114 0.000 0.959 92 R CB -0.498 29.851 30.300 0.082 0.000 0.856 92 R HN 0.491 nan 8.270 nan 0.000 0.437 93 A N 0.509 123.368 122.820 0.066 0.000 1.933 93 A HA -0.223 4.098 4.320 0.002 0.000 0.218 93 A C 2.046 179.638 177.584 0.013 0.000 1.175 93 A CA 1.525 53.583 52.037 0.035 0.000 0.628 93 A CB -0.459 18.556 19.000 0.025 0.000 0.814 93 A HN 0.513 nan 8.150 nan 0.000 0.444 94 Q N -0.851 118.951 119.800 0.002 0.000 2.084 94 Q HA -0.100 4.241 4.340 0.002 0.000 0.202 94 Q C 2.247 178.196 176.000 -0.086 0.000 0.978 94 Q CA 1.170 56.891 55.803 -0.137 0.000 0.844 94 Q CB -0.462 28.093 28.738 -0.305 0.000 0.898 94 Q HN 0.695 nan 8.270 nan 0.000 0.426 95 G N 0.886 109.760 108.800 0.124 0.000 2.446 95 G HA2 -0.251 3.710 3.960 0.002 0.000 0.217 95 G HA3 -0.251 3.710 3.960 0.002 0.000 0.217 95 G C 1.362 176.412 174.900 0.250 0.000 1.168 95 G CA 0.687 45.964 45.100 0.295 0.000 0.771 95 G HN 0.193 nan 8.290 nan 0.000 0.551 96 L N -0.095 121.191 121.223 0.104 0.000 2.109 96 L HA 0.026 4.367 4.340 0.002 0.000 0.207 96 L C 2.754 179.653 176.870 0.047 0.000 1.086 96 L CA 1.241 56.120 54.840 0.066 0.000 0.760 96 L CB -0.235 41.840 42.059 0.027 0.000 0.910 96 L HN 0.242 nan 8.230 nan 0.000 0.437 97 E N 0.974 121.181 120.200 0.012 0.000 2.077 97 E HA -0.213 4.138 4.350 0.002 0.000 0.193 97 E C 2.063 178.644 176.600 -0.032 0.000 0.989 97 E CA 1.443 57.830 56.400 -0.022 0.000 0.800 97 E CB -0.205 29.461 29.700 -0.057 0.000 0.746 97 E HN 0.395 nan 8.360 nan 0.000 0.452 98 I N -0.093 120.451 120.570 -0.044 0.000 2.208 98 I HA -0.281 3.890 4.170 0.002 0.000 0.245 98 I C 2.399 178.501 176.117 -0.025 0.000 1.097 98 I CA 1.321 62.575 61.300 -0.077 0.000 1.363 98 I CB -0.249 37.670 38.000 -0.135 0.000 1.051 98 I HN 0.269 nan 8.210 nan 0.000 0.413 99 M N 0.638 120.294 119.600 0.093 0.000 2.086 99 M HA -0.231 4.250 4.480 0.002 0.000 0.261 99 M C 2.361 178.689 176.300 0.047 0.000 1.067 99 M CA 1.813 57.185 55.300 0.121 0.000 1.116 99 M CB -0.437 32.278 32.600 0.191 0.000 1.348 99 M HN -0.006 nan 8.290 nan 0.000 0.407 100 R N -0.091 120.426 120.500 0.029 0.000 2.083 100 R HA -0.180 4.161 4.340 0.002 0.000 0.237 100 R C 2.071 178.375 176.300 0.006 0.000 1.137 100 R CA 1.996 58.103 56.100 0.010 0.000 0.951 100 R CB -0.221 30.081 30.300 0.003 0.000 0.851 100 R HN 0.392 nan 8.270 nan 0.000 0.434 101 K N -0.284 120.114 120.400 -0.004 0.000 2.148 101 K HA -0.069 4.252 4.320 0.002 0.000 0.204 101 K C 2.021 178.629 176.600 0.014 0.000 1.050 101 K CA 1.172 57.459 56.287 0.001 0.000 0.942 101 K CB -0.046 32.435 32.500 -0.031 0.000 0.724 101 K HN 0.240 nan 8.250 nan 0.000 0.446 102 A N 1.305 124.112 122.820 -0.022 0.000 1.930 102 A HA -0.104 4.217 4.320 0.002 0.000 0.217 102 A C 2.067 179.683 177.584 0.053 0.000 1.175 102 A CA 1.089 53.110 52.037 -0.027 0.000 0.627 102 A CB -0.422 18.539 19.000 -0.064 0.000 0.815 102 A HN 0.143 nan 8.150 nan 0.000 0.443 103 I N -0.755 119.835 120.570 0.033 0.000 2.202 103 I HA -0.288 3.883 4.170 0.002 0.000 0.242 103 I C 2.804 178.934 176.117 0.022 0.000 1.091 103 I CA 1.744 63.055 61.300 0.018 0.000 1.368 103 I CB -0.338 37.655 38.000 -0.010 0.000 1.058 103 I HN 0.514 nan 8.210 nan 0.000 0.410 104 Q N 0.738 120.556 119.800 0.031 0.000 2.061 104 Q HA -0.280 4.061 4.340 0.002 0.000 0.204 104 Q C 2.315 178.351 176.000 0.060 0.000 0.984 104 Q CA 2.074 57.894 55.803 0.029 0.000 0.846 104 Q CB -0.240 28.517 28.738 0.032 0.000 0.902 104 Q HN 0.445 nan 8.270 nan 0.000 0.421 105 F N 0.601 120.519 119.950 -0.054 0.000 2.095 105 F HA -0.230 4.297 4.527 0.002 0.000 0.298 105 F C 2.129 177.891 175.800 -0.063 0.000 1.104 105 F CA 1.667 59.629 58.000 -0.063 0.000 1.232 105 F CB -0.432 38.503 39.000 -0.108 0.000 0.987 105 F HN 0.197 nan 8.300 nan 0.000 0.475 106 A N -0.237 122.694 122.820 0.186 0.000 1.940 106 A HA -0.262 4.059 4.320 0.002 0.000 0.219 106 A C 2.098 179.660 177.584 -0.036 0.000 1.176 106 A CA 1.928 54.006 52.037 0.068 0.000 0.631 106 A CB -0.864 18.177 19.000 0.068 0.000 0.814 106 A HN 0.616 nan 8.150 nan 0.000 0.446 107 Q N -0.562 119.209 119.800 -0.047 0.000 2.050 107 Q HA -0.191 4.150 4.340 0.002 0.000 0.202 107 Q C 1.561 177.504 176.000 -0.095 0.000 0.980 107 Q CA 1.540 57.300 55.803 -0.072 0.000 0.840 107 Q CB -0.236 28.463 28.738 -0.066 0.000 0.898 107 Q HN 0.598 nan 8.270 nan 0.000 0.424 108 D N -0.290 120.031 120.400 -0.131 0.000 2.117 108 D HA -0.101 4.540 4.640 0.002 0.000 0.197 108 D C 1.518 177.700 176.300 -0.196 0.000 0.987 108 D CA 1.015 54.918 54.000 -0.163 0.000 0.829 108 D CB 0.150 40.827 40.800 -0.206 0.000 0.961 108 D HN 0.051 nan 8.370 nan 0.000 0.460 109 V N -0.640 119.112 119.914 -0.270 0.000 3.621 109 V HA 0.250 4.371 4.120 0.002 0.000 0.285 109 V C 1.378 177.388 176.094 -0.139 0.000 1.346 109 V CA 0.576 62.721 62.300 -0.259 0.000 1.104 109 V CB 0.300 31.843 31.823 -0.466 0.000 0.913 109 V HN 0.354 nan 8.190 nan 0.000 0.432 110 G N 1.313 110.053 108.800 -0.100 0.000 2.179 110 G HA2 -0.275 3.686 3.960 0.002 0.000 0.257 110 G HA3 -0.275 3.686 3.960 0.002 0.000 0.257 110 G C 0.148 175.029 174.900 -0.031 0.000 1.010 110 G CA 0.215 45.282 45.100 -0.055 0.000 0.736 110 G HN 0.512 nan 8.290 nan 0.000 0.513 111 I N 0.214 120.771 120.570 -0.021 0.000 2.598 111 I HA 0.091 4.262 4.170 0.002 0.000 0.284 111 I C 1.921 178.050 176.117 0.020 0.000 1.140 111 I CA -0.502 60.810 61.300 0.020 0.000 1.420 111 I CB 0.622 38.664 38.000 0.070 0.000 1.387 111 I HN 0.050 nan 8.210 nan 0.000 0.553 112 R N 4.509 125.022 120.500 0.021 0.000 2.100 112 R HA 0.182 4.523 4.340 0.002 0.000 0.220 112 R C -0.197 176.137 176.300 0.057 0.000 1.091 112 R CA 0.823 56.939 56.100 0.027 0.000 0.986 112 R CB 0.064 30.361 30.300 -0.005 0.000 0.888 112 R HN 0.415 nan 8.270 nan 0.000 0.444 113 V N 1.859 121.813 119.914 0.067 0.000 2.623 113 V HA 0.365 4.486 4.120 0.002 0.000 0.304 113 V C -0.389 175.781 176.094 0.126 0.000 1.054 113 V CA -0.717 61.642 62.300 0.099 0.000 0.882 113 V CB 2.595 34.469 31.823 0.086 0.000 1.002 113 V HN 0.007 nan 8.190 nan 0.000 0.424 114 I N 3.890 124.529 120.570 0.115 0.000 2.304 114 I HA 0.358 4.529 4.170 0.002 0.000 0.291 114 I C 0.338 176.522 176.117 0.112 0.000 1.018 114 I CA -0.182 61.181 61.300 0.105 0.000 1.260 114 I CB 1.342 39.388 38.000 0.077 0.000 1.390 114 I HN 0.648 nan 8.210 nan 0.000 0.475 115 Q N 7.039 126.897 119.800 0.096 0.000 2.296 115 Q HA 0.348 4.689 4.340 0.002 0.000 0.263 115 Q C -1.046 174.949 176.000 -0.010 0.000 1.026 115 Q CA -0.405 55.399 55.803 0.001 0.000 0.912 115 Q CB 0.798 29.378 28.738 -0.264 0.000 1.198 115 Q HN 0.604 nan 8.270 nan 0.000 0.407 116 L N 2.681 123.913 121.223 0.014 0.000 2.375 116 L HA 0.476 4.817 4.340 0.002 0.000 0.271 116 L C 0.118 176.992 176.870 0.007 0.000 1.107 116 L CA -0.744 54.139 54.840 0.072 0.000 0.806 116 L CB 1.218 43.351 42.059 0.124 0.000 1.146 116 L HN 0.663 nan 8.230 nan 0.000 0.447 117 A N 1.600 124.450 122.820 0.049 0.000 2.320 117 A HA 0.495 4.816 4.320 0.002 0.000 0.287 117 A C 0.703 178.197 177.584 -0.149 0.000 1.181 117 A CA -0.191 51.778 52.037 -0.113 0.000 0.831 117 A CB 0.535 19.545 19.000 0.017 0.000 1.102 117 A HN 0.886 nan 8.150 nan 0.000 0.513 118 G N 1.925 110.499 108.800 -0.376 0.000 3.717 118 G HA2 0.452 4.413 3.960 0.002 0.000 0.258 118 G HA3 0.452 4.413 3.960 0.002 0.000 0.258 118 G C -0.693 173.882 174.900 -0.542 0.000 1.088 118 G CA -0.011 44.913 45.100 -0.294 0.000 1.737 118 G HN 0.545 nan 8.290 nan 0.000 0.648 119 Y N 1.104 121.219 120.300 -0.308 0.000 2.331 119 Y HA 0.199 4.751 4.550 0.002 0.000 0.338 119 Y C 1.201 176.751 175.900 -0.582 0.000 0.976 119 Y CA -1.944 55.855 58.100 -0.502 0.000 1.137 119 Y CB 1.591 39.794 38.460 -0.428 0.000 1.172 119 Y HN 0.347 nan 8.280 nan 0.000 0.478 120 D N 1.395 121.484 120.400 -0.517 0.000 2.097 120 D HA -0.072 4.569 4.640 0.002 0.000 0.197 120 D C 0.268 176.549 176.300 -0.032 0.000 0.984 120 D CA 1.372 55.181 54.000 -0.318 0.000 0.826 120 D CB -0.146 40.541 40.800 -0.188 0.000 0.973 120 D HN 0.219 nan 8.370 nan 0.000 0.460 121 V N -4.216 115.665 119.914 -0.055 0.000 3.147 121 V HA 0.494 4.615 4.120 0.002 0.000 0.306 121 V C -0.386 175.567 176.094 -0.235 0.000 1.209 121 V CA -1.077 61.185 62.300 -0.064 0.000 1.023 121 V CB 1.718 33.539 31.823 -0.003 0.000 1.059 121 V HN 0.103 nan 8.190 nan 0.000 0.435 122 Y N 1.126 121.143 120.300 -0.471 0.000 2.736 122 Y HA 0.344 4.895 4.550 0.002 0.000 0.272 122 Y C 1.594 177.127 175.900 -0.610 0.000 1.118 122 Y CA 0.686 58.308 58.100 -0.797 0.000 1.248 122 Y CB 0.637 38.303 38.460 -1.324 0.000 1.437 122 Y HN 0.595 nan 8.280 nan 0.000 0.481 123 Y N 1.379 121.624 120.300 -0.091 0.000 2.490 123 Y HA 0.271 4.823 4.550 0.002 0.000 0.281 123 Y C 0.305 176.144 175.900 -0.102 0.000 1.174 123 Y CA -0.008 58.027 58.100 -0.108 0.000 1.295 123 Y CB 0.010 38.445 38.460 -0.042 0.000 1.062 123 Y HN 0.072 nan 8.280 nan 0.000 0.522 124 Q N -0.004 119.804 119.800 0.013 0.000 2.416 124 Q HA 0.233 4.574 4.340 0.002 0.000 0.279 124 Q C -0.725 175.266 176.000 -0.015 0.000 1.101 124 Q CA -0.989 54.819 55.803 0.008 0.000 0.830 124 Q CB 2.207 30.961 28.738 0.027 0.000 1.402 124 Q HN 0.186 nan 8.270 nan 0.000 0.445 125 E N 0.565 120.765 120.200 -0.000 0.000 2.344 125 E HA 0.296 4.647 4.350 0.002 0.000 0.270 125 E C -0.908 175.708 176.600 0.028 0.000 1.021 125 E CA -0.266 56.139 56.400 0.010 0.000 0.887 125 E CB 0.804 30.507 29.700 0.005 0.000 0.997 125 E HN 0.584 nan 8.360 nan 0.000 0.429 126 A N 4.369 127.219 122.820 0.050 0.000 2.366 126 A HA 0.349 4.670 4.320 0.002 0.000 0.249 126 A C -0.233 177.369 177.584 0.030 0.000 1.084 126 A CA -0.177 51.895 52.037 0.058 0.000 0.794 126 A CB 0.298 19.355 19.000 0.096 0.000 1.034 126 A HN 0.858 nan 8.150 nan 0.000 0.491 127 N N -1.006 117.712 118.700 0.030 0.000 3.277 127 N HA 0.121 4.862 4.740 0.002 0.000 0.278 127 N C -0.097 175.427 175.510 0.022 0.000 1.544 127 N CA -0.292 52.769 53.050 0.019 0.000 0.869 127 N CB 0.018 38.515 38.487 0.017 0.000 1.584 127 N HN 0.431 nan 8.380 nan 0.000 0.564 128 N N -0.797 117.912 118.700 0.014 0.000 2.104 128 N HA -0.217 4.524 4.740 0.002 0.000 0.190 128 N C 0.839 176.365 175.510 0.027 0.000 1.024 128 N CA 1.421 54.480 53.050 0.014 0.000 0.853 128 N CB -0.050 38.439 38.487 0.004 0.000 1.008 128 N HN 0.673 nan 8.380 nan 0.000 0.424 129 E N 0.440 120.658 120.200 0.030 0.000 2.072 129 E HA -0.131 4.220 4.350 0.002 0.000 0.190 129 E C 2.020 178.655 176.600 0.058 0.000 0.982 129 E CA 1.637 58.060 56.400 0.038 0.000 0.803 129 E CB -0.263 29.456 29.700 0.032 0.000 0.755 129 E HN 0.420 nan 8.360 nan 0.000 0.453 130 T N -1.568 113.022 114.554 0.061 0.000 2.788 130 T HA -0.122 4.229 4.350 0.002 0.000 0.268 130 T C 2.005 176.780 174.700 0.126 0.000 1.044 130 T CA 1.100 63.251 62.100 0.085 0.000 1.139 130 T CB -0.288 68.622 68.868 0.071 0.000 0.867 130 T HN 0.087 nan 8.240 nan 0.000 0.454 131 R N 0.546 121.110 120.500 0.107 0.000 2.075 131 R HA 0.079 4.420 4.340 0.002 0.000 0.232 131 R C 2.922 179.324 176.300 0.171 0.000 1.126 131 R CA 1.366 57.555 56.100 0.148 0.000 0.963 131 R CB -0.327 30.025 30.300 0.086 0.000 0.858 131 R HN 0.427 nan 8.270 nan 0.000 0.435 132 R N 1.016 121.573 120.500 0.094 0.000 2.083 132 R HA -0.140 4.201 4.340 0.002 0.000 0.237 132 R C 2.181 178.528 176.300 0.079 0.000 1.137 132 R CA 1.590 57.726 56.100 0.060 0.000 0.951 132 R CB -0.035 30.287 30.300 0.036 0.000 0.851 132 R HN 0.119 nan 8.270 nan 0.000 0.434 133 R N -0.700 119.859 120.500 0.099 0.000 2.081 133 R HA -0.148 4.193 4.340 0.002 0.000 0.235 133 R C 2.202 178.575 176.300 0.122 0.000 1.131 133 R CA 1.710 57.868 56.100 0.096 0.000 0.960 133 R CB -0.453 29.904 30.300 0.095 0.000 0.856 133 R HN 0.248 nan 8.270 nan 0.000 0.436 134 F N 1.732 121.696 119.950 0.023 0.000 2.102 134 F HA -0.170 4.357 4.527 0.001 0.000 0.298 134 F C 2.517 178.332 175.800 0.024 0.000 1.105 134 F CA 1.473 59.479 58.000 0.010 0.000 1.239 134 F CB -0.179 38.834 39.000 0.022 0.000 0.991 134 F HN -0.186 nan 8.300 nan 0.000 0.474 135 R N 0.373 120.906 120.500 0.055 0.000 2.094 135 R HA -0.205 4.136 4.340 0.002 0.000 0.239 135 R C 1.898 178.166 176.300 -0.053 0.000 1.137 135 R CA 2.367 58.454 56.100 -0.023 0.000 0.943 135 R CB -0.659 29.632 30.300 -0.015 0.000 0.850 135 R HN 0.264 nan 8.270 nan 0.000 0.433 136 D N -0.830 119.563 120.400 -0.011 0.000 2.144 136 D HA -0.085 4.556 4.640 0.002 0.000 0.199 136 D C 1.727 177.999 176.300 -0.047 0.000 0.984 136 D CA 1.491 55.494 54.000 0.005 0.000 0.834 136 D CB -0.569 40.244 40.800 0.021 0.000 0.955 136 D HN 0.524 nan 8.370 nan 0.000 0.465 137 G N 0.549 109.293 108.800 -0.094 0.000 2.422 137 G HA2 -0.211 3.750 3.960 0.002 0.000 0.218 137 G HA3 -0.211 3.750 3.960 0.002 0.000 0.218 137 G C 1.587 176.370 174.900 -0.196 0.000 1.146 137 G CA 0.310 45.334 45.100 -0.126 0.000 0.769 137 G HN 0.187 nan 8.290 nan 0.000 0.547 138 L N 0.602 121.620 121.223 -0.342 0.000 2.017 138 L HA 0.064 4.405 4.340 0.002 0.000 0.208 138 L C 2.733 179.510 176.870 -0.155 0.000 1.073 138 L CA 2.109 56.742 54.840 -0.345 0.000 0.745 138 L CB -0.509 41.209 42.059 -0.569 0.000 0.894 138 L HN 0.213 nan 8.230 nan 0.000 0.432 139 K N -0.693 119.654 120.400 -0.090 0.000 2.032 139 K HA -0.269 4.052 4.320 0.002 0.000 0.209 139 K C 2.149 178.729 176.600 -0.033 0.000 1.048 139 K CA 1.949 58.212 56.287 -0.040 0.000 0.927 139 K CB -0.142 32.366 32.500 0.013 0.000 0.712 139 K HN 0.412 nan 8.250 nan 0.000 0.441 140 E N -0.169 120.011 120.200 -0.033 0.000 2.077 140 E HA -0.158 4.193 4.350 0.002 0.000 0.193 140 E C 1.837 178.429 176.600 -0.014 0.000 0.989 140 E CA 1.510 57.898 56.400 -0.021 0.000 0.800 140 E CB 0.074 29.762 29.700 -0.020 0.000 0.746 140 E HN 0.231 nan 8.360 nan 0.000 0.452 141 S N -0.099 115.587 115.700 -0.022 0.000 2.370 141 S HA -0.150 4.321 4.470 0.002 0.000 0.226 141 S C 2.000 176.619 174.600 0.032 0.000 1.033 141 S CA 1.172 59.376 58.200 0.006 0.000 1.011 141 S CB -0.149 63.054 63.200 0.005 0.000 0.852 141 S HN 0.145 nan 8.310 nan 0.000 0.457 142 V N 1.874 121.811 119.914 0.038 0.000 2.515 142 V HA -0.141 3.980 4.120 0.002 0.000 0.250 142 V C 2.246 178.379 176.094 0.066 0.000 1.058 142 V CA 1.472 63.825 62.300 0.088 0.000 1.064 142 V CB -0.653 31.221 31.823 0.085 0.000 0.675 142 V HN 0.498 nan 8.190 nan 0.000 0.461 143 E N -0.318 119.898 120.200 0.027 0.000 2.072 143 E HA -0.204 4.147 4.350 0.002 0.000 0.191 143 E C 2.267 178.864 176.600 -0.005 0.000 0.985 143 E CA 1.356 57.766 56.400 0.015 0.000 0.801 143 E CB -0.212 29.489 29.700 0.002 0.000 0.750 143 E HN 0.515 nan 8.360 nan 0.000 0.452 144 M N 0.467 120.060 119.600 -0.011 0.000 2.117 144 M HA -0.140 4.341 4.480 0.002 0.000 0.262 144 M C 2.517 178.774 176.300 -0.071 0.000 1.065 144 M CA 1.375 56.657 55.300 -0.030 0.000 1.114 144 M CB -0.277 32.314 32.600 -0.016 0.000 1.361 144 M HN 0.133 nan 8.290 nan 0.000 0.408 145 A N -0.534 122.248 122.820 -0.063 0.000 1.969 145 A HA -0.094 4.227 4.320 0.002 0.000 0.218 145 A C 2.253 179.619 177.584 -0.364 0.000 1.169 145 A CA 1.777 53.721 52.037 -0.155 0.000 0.635 145 A CB -0.585 18.398 19.000 -0.028 0.000 0.810 145 A HN 0.435 nan 8.150 nan 0.000 0.445 146 S N -0.437 115.159 115.700 -0.174 0.000 2.402 146 S HA -0.111 4.360 4.470 0.002 0.000 0.229 146 S C 2.050 176.544 174.600 -0.177 0.000 1.021 146 S CA 1.186 59.305 58.200 -0.136 0.000 0.974 146 S CB -0.232 63.045 63.200 0.128 0.000 0.800 146 S HN 0.622 nan 8.310 nan 0.000 0.484 147 R N 1.008 121.427 120.500 -0.136 0.000 2.090 147 R HA 0.124 4.465 4.340 0.002 0.000 0.228 147 R C 2.363 178.567 176.300 -0.160 0.000 1.110 147 R CA 1.175 57.212 56.100 -0.104 0.000 0.973 147 R CB -0.310 29.951 30.300 -0.065 0.000 0.869 147 R HN 0.374 nan 8.270 nan 0.000 0.440 148 A N 0.477 123.160 122.820 -0.228 0.000 2.123 148 A HA -0.051 4.270 4.320 0.002 0.000 0.214 148 A C 0.454 177.803 177.584 -0.391 0.000 1.152 148 A CA 0.146 52.039 52.037 -0.240 0.000 0.728 148 A CB 0.108 18.993 19.000 -0.192 0.000 0.814 148 A HN 0.353 nan 8.150 nan 0.000 0.464 149 Q N -1.096 118.280 119.800 -0.707 0.000 2.470 149 Q HA -0.125 4.216 4.340 0.002 0.000 0.294 149 Q C -0.997 174.232 176.000 -1.285 0.000 1.356 149 Q CA 0.470 55.456 55.803 -1.362 0.000 0.805 149 Q CB -1.940 26.444 28.738 -0.590 0.000 1.157 149 Q HN 0.345 nan 8.270 nan 0.000 0.431 150 V N 0.716 120.054 119.914 -0.960 0.000 2.495 150 V HA 0.317 4.438 4.120 0.002 0.000 0.298 150 V C 0.588 176.613 176.094 -0.114 0.000 1.031 150 V CA -0.495 61.577 62.300 -0.379 0.000 0.871 150 V CB 2.202 33.910 31.823 -0.191 0.000 0.988 150 V HN 0.230 nan 8.190 nan 0.000 0.432 151 T N 6.777 121.450 114.554 0.198 0.000 2.834 151 T HA 0.420 4.771 4.350 0.002 0.000 0.298 151 T C -0.130 174.681 174.700 0.186 0.000 0.966 151 T CA 0.079 62.391 62.100 0.354 0.000 1.141 151 T CB 0.001 69.049 68.868 0.300 0.000 0.905 151 T HN 0.340 nan 8.240 nan 0.000 0.535 152 L N 3.017 124.354 121.223 0.190 0.000 2.272 152 L HA 0.656 4.997 4.340 0.002 0.000 0.289 152 L C 0.271 177.135 176.870 -0.009 0.000 1.032 152 L CA -0.975 53.939 54.840 0.122 0.000 0.810 152 L CB 1.093 43.264 42.059 0.186 0.000 1.205 152 L HN 0.636 nan 8.230 nan 0.000 0.422 153 A N 4.515 127.325 122.820 -0.015 0.000 2.291 153 A HA 0.623 4.944 4.320 0.002 0.000 0.311 153 A C -0.450 177.076 177.584 -0.097 0.000 1.224 153 A CA -0.612 51.366 52.037 -0.097 0.000 0.821 153 A CB 1.208 20.250 19.000 0.071 0.000 1.172 153 A HN 0.681 nan 8.150 nan 0.000 0.494 154 M N 2.554 121.988 119.600 -0.276 0.000 2.227 154 M HA 0.161 4.642 4.480 0.002 0.000 0.349 154 M C 0.347 176.601 176.300 -0.077 0.000 1.443 154 M CA 0.191 55.413 55.300 -0.130 0.000 1.110 154 M CB -0.210 32.335 32.600 -0.090 0.000 1.773 154 M HN 0.740 nan 8.290 nan 0.000 0.463 155 E N 3.777 123.912 120.200 -0.109 0.000 2.383 155 E HA 0.158 4.509 4.350 0.002 0.000 0.264 155 E C -0.887 175.662 176.600 -0.084 0.000 1.050 155 E CA -0.577 55.733 56.400 -0.150 0.000 0.896 155 E CB 0.662 30.206 29.700 -0.260 0.000 0.982 155 E HN 0.563 nan 8.360 nan 0.000 0.424 156 I N 4.706 125.254 120.570 -0.037 0.000 2.352 156 I HA 0.132 4.303 4.170 0.002 0.000 0.290 156 I C 0.301 176.435 176.117 0.028 0.000 1.036 156 I CA -0.124 61.178 61.300 0.004 0.000 1.336 156 I CB 0.362 38.390 38.000 0.048 0.000 1.407 156 I HN 0.517 nan 8.210 nan 0.000 0.497 157 M N 4.948 124.557 119.600 0.016 0.000 2.654 157 M HA 0.249 4.730 4.480 0.002 0.000 0.310 157 M C 0.354 176.778 176.300 0.206 0.000 1.211 157 M CA -0.805 54.508 55.300 0.021 0.000 0.947 157 M CB 1.141 33.676 32.600 -0.109 0.000 1.647 157 M HN 0.456 nan 8.290 nan 0.000 0.481 158 D N 0.579 121.034 120.400 0.092 0.000 2.856 158 D HA 0.094 4.735 4.640 0.002 0.000 0.242 158 D C -0.968 175.506 176.300 0.290 0.000 1.226 158 D CA 0.237 54.132 54.000 -0.176 0.000 0.855 158 D CB -0.772 39.450 40.800 -0.963 0.000 1.065 158 D HN 0.423 nan 8.370 nan 0.000 0.462 159 Y N -0.631 119.834 120.300 0.276 0.000 2.390 159 Y HA 0.289 4.841 4.550 0.002 0.000 0.324 159 Y C -2.350 173.458 175.900 -0.154 0.000 1.151 159 Y CA -2.079 56.114 58.100 0.155 0.000 1.053 159 Y CB 1.997 40.576 38.460 0.199 0.000 1.277 159 Y HN -0.257 nan 8.280 nan 0.000 0.432 160 P HA -0.181 nan 4.420 nan 0.000 0.217 160 P C 1.621 178.571 177.300 -0.582 0.000 1.148 160 P CA 1.313 63.947 63.100 -0.776 0.000 0.828 160 P CB 0.337 31.695 31.700 -0.571 0.000 0.783 161 L N -2.300 118.574 121.223 -0.582 0.000 2.191 161 L HA 0.040 4.381 4.340 0.002 0.000 0.212 161 L C 1.476 178.271 176.870 -0.124 0.000 1.103 161 L CA 1.963 56.645 54.840 -0.263 0.000 0.769 161 L CB -0.429 41.541 42.059 -0.148 0.000 0.908 161 L HN -0.088 nan 8.230 nan 0.000 0.438 162 M N -0.338 119.166 119.600 -0.161 0.000 3.637 162 M HA 0.237 4.718 4.480 0.002 0.000 0.452 162 M C 0.234 176.439 176.300 -0.158 0.000 1.718 162 M CA -0.090 55.150 55.300 -0.099 0.000 0.690 162 M CB -0.031 32.518 32.600 -0.085 0.000 1.448 162 M HN 0.266 nan 8.290 nan 0.000 0.524 163 N N -0.770 117.730 118.700 -0.333 0.000 2.370 163 N HA 0.143 4.884 4.740 0.002 0.000 0.198 163 N C -0.532 174.797 175.510 -0.303 0.000 1.156 163 N CA 0.394 53.147 53.050 -0.495 0.000 0.839 163 N CB 0.085 37.693 38.487 -1.465 0.000 0.989 163 N HN 0.349 nan 8.380 nan 0.000 0.468 164 S N -1.794 113.817 115.700 -0.148 0.000 2.570 164 S HA 0.459 4.930 4.470 0.002 0.000 0.270 164 S C 0.582 175.183 174.600 0.002 0.000 1.149 164 S CA -0.937 57.231 58.200 -0.053 0.000 0.837 164 S CB 0.403 63.563 63.200 -0.066 0.000 1.124 164 S HN -0.069 nan 8.310 nan 0.000 0.465 165 I N 1.485 122.071 120.570 0.028 0.000 2.264 165 I HA -0.188 3.984 4.170 0.002 0.000 0.248 165 I C 2.545 178.701 176.117 0.064 0.000 1.111 165 I CA 1.473 62.803 61.300 0.049 0.000 1.382 165 I CB -0.430 37.600 38.000 0.050 0.000 1.060 165 I HN 0.764 nan 8.210 nan 0.000 0.418 166 S N 0.533 116.259 115.700 0.043 0.000 2.365 166 S HA -0.258 4.213 4.470 0.002 0.000 0.225 166 S C 1.957 176.592 174.600 0.058 0.000 1.039 166 S CA 1.522 59.746 58.200 0.040 0.000 1.033 166 S CB -0.242 62.962 63.200 0.007 0.000 0.887 166 S HN 0.382 nan 8.310 nan 0.000 0.447 167 K N 1.070 121.501 120.400 0.053 0.000 2.097 167 K HA -0.010 4.311 4.320 0.002 0.000 0.206 167 K C 2.340 179.100 176.600 0.267 0.000 1.049 167 K CA 1.181 57.533 56.287 0.107 0.000 0.933 167 K CB -0.286 32.250 32.500 0.060 0.000 0.717 167 K HN 0.350 nan 8.250 nan 0.000 0.442 168 A N 1.049 124.008 122.820 0.233 0.000 1.929 168 A HA -0.076 4.245 4.320 0.002 0.000 0.216 168 A C 2.046 179.848 177.584 0.363 0.000 1.176 168 A CA 0.992 53.229 52.037 0.332 0.000 0.628 168 A CB -0.494 18.619 19.000 0.188 0.000 0.816 168 A HN 0.151 nan 8.150 nan 0.000 0.444 169 L N -0.561 120.798 121.223 0.227 0.000 2.083 169 L HA -0.153 4.188 4.340 0.002 0.000 0.209 169 L C 2.792 179.824 176.870 0.270 0.000 1.083 169 L CA 1.016 55.987 54.840 0.219 0.000 0.752 169 L CB -0.740 41.429 42.059 0.183 0.000 0.899 169 L HN 0.502 nan 8.230 nan 0.000 0.433 170 G N -0.921 107.977 108.800 0.162 0.000 2.421 170 G HA2 -0.299 3.662 3.960 0.002 0.000 0.216 170 G HA3 -0.299 3.662 3.960 0.002 0.000 0.216 170 G C 1.312 176.234 174.900 0.037 0.000 1.171 170 G CA 0.678 45.799 45.100 0.035 0.000 0.775 170 G HN 0.265 nan 8.290 nan 0.000 0.543 171 Y N 1.321 121.683 120.300 0.103 0.000 2.165 171 Y HA -0.070 4.481 4.550 0.002 0.000 0.286 171 Y C 3.220 179.081 175.900 -0.064 0.000 1.155 171 Y CA 1.132 59.243 58.100 0.018 0.000 1.164 171 Y CB -0.340 38.112 38.460 -0.012 0.000 0.978 171 Y HN 0.272 nan 8.280 nan 0.000 0.513 172 A N -0.483 122.493 122.820 0.260 0.000 1.908 172 A HA -0.268 4.053 4.320 0.002 0.000 0.218 172 A C 1.727 179.327 177.584 0.027 0.000 1.181 172 A CA 2.204 54.345 52.037 0.173 0.000 0.627 172 A CB -0.987 18.066 19.000 0.088 0.000 0.818 172 A HN 0.563 nan 8.150 nan 0.000 0.445 173 H N -2.982 116.107 119.070 0.031 0.000 2.389 173 H HA -0.089 4.468 4.556 0.002 0.000 0.299 173 H C 1.848 177.185 175.328 0.015 0.000 1.081 173 H CA 1.981 58.042 56.048 0.021 0.000 1.345 173 H CB -0.313 29.464 29.762 0.024 0.000 1.393 173 H HN 0.667 nan 8.280 nan 0.000 0.520 174 Y N 0.815 121.123 120.300 0.014 0.000 2.145 174 Y HA -0.191 4.360 4.550 0.002 0.000 0.286 174 Y C 1.885 177.740 175.900 -0.075 0.000 1.145 174 Y CA 1.488 59.553 58.100 -0.058 0.000 1.148 174 Y CB -0.436 37.947 38.460 -0.129 0.000 0.981 174 Y HN 0.100 nan 8.280 nan 0.000 0.507 175 L N 0.097 121.196 121.223 -0.207 0.000 2.179 175 L HA -0.113 4.228 4.340 0.002 0.000 0.208 175 L C 0.940 177.693 176.870 -0.196 0.000 1.096 175 L CA 1.070 55.730 54.840 -0.300 0.000 0.779 175 L CB -0.697 41.186 42.059 -0.293 0.000 0.922 175 L HN 0.266 nan 8.230 nan 0.000 0.443 176 N N 1.750 120.376 118.700 -0.123 0.000 2.686 176 N HA -0.266 4.475 4.740 0.002 0.000 0.261 176 N C -0.555 174.927 175.510 -0.047 0.000 1.001 176 N CA 0.369 53.369 53.050 -0.084 0.000 0.764 176 N CB -1.066 37.365 38.487 -0.094 0.000 0.898 176 N HN 0.445 nan 8.380 nan 0.000 0.544 177 N N 0.178 118.880 118.700 0.002 0.000 2.310 177 N HA 0.342 5.083 4.740 0.002 0.000 0.292 177 N C -2.112 173.425 175.510 0.045 0.000 1.049 177 N CA -1.542 51.533 53.050 0.042 0.000 0.849 177 N CB 1.787 40.330 38.487 0.094 0.000 1.532 177 N HN -0.057 nan 8.380 nan 0.000 0.479 178 P HA -0.029 nan 4.420 nan 0.000 0.222 178 P C 0.460 177.543 177.300 -0.362 0.000 1.147 178 P CA 1.013 63.937 63.100 -0.294 0.000 0.790 178 P CB 0.041 31.418 31.700 -0.538 0.000 0.780 179 W N -1.509 119.847 121.300 0.094 0.000 3.290 179 W HA 0.266 4.928 4.660 0.002 0.000 0.287 179 W C 0.415 177.020 176.519 0.144 0.000 1.288 179 W CA -0.706 56.694 57.345 0.092 0.000 1.725 179 W CB -0.235 29.267 29.460 0.070 0.000 1.103 179 W HN -0.185 nan 8.180 nan 0.000 0.670 180 F N 2.674 122.716 119.950 0.152 0.000 2.411 180 F HA 0.390 4.918 4.527 0.002 0.000 0.352 180 F C 0.106 175.947 175.800 0.069 0.000 1.123 180 F CA -0.556 57.506 58.000 0.103 0.000 1.044 180 F CB 0.522 39.561 39.000 0.066 0.000 1.135 180 F HN -0.248 nan 8.300 nan 0.000 0.461 181 Q N 4.024 123.542 119.800 -0.470 0.000 3.093 181 Q HA 0.554 4.895 4.340 0.002 0.000 0.330 181 Q C -1.782 173.955 176.000 -0.438 0.000 0.947 181 Q CA -0.988 54.644 55.803 -0.286 0.000 0.801 181 Q CB 2.134 30.835 28.738 -0.063 0.000 1.470 181 Q HN 0.584 nan 8.270 nan 0.000 0.498 182 L N 0.448 121.572 121.223 -0.166 0.000 2.362 182 L HA 0.442 4.783 4.340 0.002 0.000 0.271 182 L C -1.225 175.639 176.870 -0.009 0.000 1.002 182 L CA -0.348 54.430 54.840 -0.103 0.000 0.818 182 L CB 1.455 43.502 42.059 -0.019 0.000 1.298 182 L HN 0.578 nan 8.230 nan 0.000 0.420 183 Y N 4.644 124.866 120.300 -0.131 0.000 2.662 183 Y HA 0.402 4.953 4.550 0.002 0.000 0.358 183 Y C -2.316 173.510 175.900 -0.123 0.000 1.041 183 Y CA -2.307 55.719 58.100 -0.124 0.000 1.184 183 Y CB 1.251 39.620 38.460 -0.151 0.000 1.114 183 Y HN 0.442 nan 8.280 nan 0.000 0.650 184 P HA 0.013 nan 4.420 nan 0.000 0.271 184 P C -0.883 176.520 177.300 0.171 0.000 1.218 184 P CA 0.208 63.375 63.100 0.111 0.000 0.780 184 P CB 1.254 32.986 31.700 0.052 0.000 0.901 185 D N 2.572 123.055 120.400 0.139 0.000 2.392 185 D HA 0.128 4.769 4.640 0.002 0.000 0.228 185 D C 1.390 177.803 176.300 0.188 0.000 1.074 185 D CA -0.553 53.574 54.000 0.211 0.000 0.838 185 D CB 0.807 41.721 40.800 0.190 0.000 1.067 185 D HN 0.286 nan 8.370 nan 0.000 0.511 186 I N 1.506 122.187 120.570 0.186 0.000 2.493 186 I HA 0.077 4.248 4.170 0.002 0.000 0.254 186 I C 1.833 177.975 176.117 0.042 0.000 1.160 186 I CA 0.745 62.095 61.300 0.082 0.000 1.445 186 I CB -0.135 37.873 38.000 0.012 0.000 1.086 186 I HN 0.322 nan 8.210 nan 0.000 0.433 187 G N 1.880 110.745 108.800 0.108 0.000 2.433 187 G HA2 -0.245 3.716 3.960 0.002 0.000 0.216 187 G HA3 -0.245 3.716 3.960 0.002 0.000 0.216 187 G C 1.361 176.348 174.900 0.145 0.000 1.186 187 G CA 0.982 46.136 45.100 0.089 0.000 0.779 187 G HN 0.388 nan 8.290 nan 0.000 0.543 188 N N 0.380 119.245 118.700 0.275 0.000 2.084 188 N HA -0.083 4.658 4.740 0.002 0.000 0.190 188 N C 2.027 177.798 175.510 0.435 0.000 1.030 188 N CA 0.718 54.039 53.050 0.452 0.000 0.849 188 N CB -0.644 38.081 38.487 0.396 0.000 1.012 188 N HN 0.203 nan 8.380 nan 0.000 0.423 189 L N 1.069 122.454 121.223 0.269 0.000 2.129 189 L HA -0.086 4.255 4.340 0.002 0.000 0.212 189 L C 1.647 178.637 176.870 0.199 0.000 1.087 189 L CA 1.570 56.539 54.840 0.215 0.000 0.757 189 L CB -0.613 41.516 42.059 0.116 0.000 0.896 189 L HN 0.047 nan 8.230 nan 0.000 0.434 190 S N -1.165 114.603 115.700 0.113 0.000 2.558 190 S HA 0.220 4.691 4.470 0.002 0.000 0.217 190 S C 1.597 176.192 174.600 -0.008 0.000 0.975 190 S CA 0.456 58.672 58.200 0.028 0.000 0.912 190 S CB 0.026 63.186 63.200 -0.067 0.000 0.776 190 S HN 0.503 nan 8.310 nan 0.000 0.526 191 A N -0.037 122.771 122.820 -0.020 0.000 2.379 191 A HA 0.416 4.737 4.320 0.002 0.000 0.236 191 A C 0.214 177.558 177.584 -0.400 0.000 1.272 191 A CA -0.378 51.465 52.037 -0.324 0.000 0.886 191 A CB -0.175 18.385 19.000 -0.733 0.000 0.962 191 A HN 0.501 nan 8.150 nan 0.000 0.504 192 W N -1.251 120.059 121.300 0.017 0.000 3.216 192 W HA 0.432 5.093 4.660 0.001 0.000 0.617 192 W C -0.235 176.287 176.519 0.005 0.000 1.901 192 W CA -0.278 57.087 57.345 0.033 0.000 0.908 192 W CB 0.292 29.790 29.460 0.063 0.000 3.078 192 W HN -0.042 nan 8.180 nan 0.000 0.680 193 D N 0.691 121.275 120.400 0.307 0.000 2.772 193 D HA 0.167 4.808 4.640 0.002 0.000 0.272 193 D C -0.605 175.760 176.300 0.109 0.000 1.314 193 D CA 0.035 54.125 54.000 0.150 0.000 0.835 193 D CB -0.452 40.418 40.800 0.117 0.000 1.080 193 D HN 0.079 nan 8.370 nan 0.000 0.482 194 N N 0.914 119.689 118.700 0.125 0.000 2.513 194 N HA 0.021 4.762 4.740 0.002 0.000 0.274 194 N C 0.043 175.584 175.510 0.053 0.000 1.189 194 N CA -0.104 52.992 53.050 0.077 0.000 0.975 194 N CB 1.231 39.769 38.487 0.085 0.000 1.157 194 N HN -0.023 nan 8.380 nan 0.000 0.465 195 D N 1.596 122.018 120.400 0.036 0.000 2.483 195 D HA 0.010 4.651 4.640 0.002 0.000 0.220 195 D C 1.271 177.587 176.300 0.027 0.000 1.173 195 D CA -0.324 53.692 54.000 0.027 0.000 0.964 195 D CB 0.168 40.981 40.800 0.022 0.000 1.046 195 D HN 0.310 nan 8.370 nan 0.000 0.517 196 V N 3.824 123.753 119.914 0.026 0.000 2.407 196 V HA -0.237 3.884 4.120 0.002 0.000 0.248 196 V C 1.593 177.697 176.094 0.017 0.000 1.055 196 V CA 1.515 63.829 62.300 0.023 0.000 1.049 196 V CB -0.118 31.712 31.823 0.012 0.000 0.662 196 V HN 0.376 nan 8.190 nan 0.000 0.455 197 Q N -0.391 119.417 119.800 0.014 0.000 2.123 197 Q HA -0.095 4.246 4.340 0.002 0.000 0.199 197 Q C 2.233 178.248 176.000 0.026 0.000 0.966 197 Q CA 1.979 57.793 55.803 0.019 0.000 0.845 197 Q CB -0.716 28.032 28.738 0.018 0.000 0.907 197 Q HN 0.699 nan 8.270 nan 0.000 0.439 198 M N 0.938 120.552 119.600 0.025 0.000 2.080 198 M HA -0.193 4.288 4.480 0.002 0.000 0.260 198 M C 1.494 177.813 176.300 0.031 0.000 1.068 198 M CA 1.664 56.981 55.300 0.027 0.000 1.109 198 M CB -0.167 32.447 32.600 0.023 0.000 1.342 198 M HN 0.104 nan 8.290 nan 0.000 0.405 199 E N 0.480 120.698 120.200 0.030 0.000 2.051 199 E HA -0.194 4.157 4.350 0.002 0.000 0.192 199 E C 2.175 178.796 176.600 0.035 0.000 0.991 199 E CA 1.368 57.789 56.400 0.034 0.000 0.799 199 E CB -0.624 29.096 29.700 0.034 0.000 0.748 199 E HN 0.569 nan 8.360 nan 0.000 0.449 200 L N 0.732 121.972 121.223 0.028 0.000 2.083 200 L HA -0.225 4.116 4.340 0.002 0.000 0.209 200 L C 2.779 179.667 176.870 0.029 0.000 1.083 200 L CA 1.228 56.080 54.840 0.020 0.000 0.752 200 L CB -0.316 41.754 42.059 0.018 0.000 0.899 200 L HN 0.159 nan 8.230 nan 0.000 0.433 201 Q N -0.642 119.182 119.800 0.039 0.000 2.049 201 Q HA -0.165 4.176 4.340 0.002 0.000 0.198 201 Q C 2.409 178.439 176.000 0.051 0.000 0.971 201 Q CA 1.434 57.265 55.803 0.046 0.000 0.833 201 Q CB -0.117 28.647 28.738 0.043 0.000 0.896 201 Q HN 0.551 nan 8.270 nan 0.000 0.434 202 A N 0.238 123.089 122.820 0.053 0.000 1.940 202 A HA -0.135 4.186 4.320 0.002 0.000 0.219 202 A C 2.073 179.714 177.584 0.094 0.000 1.176 202 A CA 1.715 53.793 52.037 0.069 0.000 0.631 202 A CB -0.877 18.162 19.000 0.064 0.000 0.814 202 A HN 0.515 nan 8.150 nan 0.000 0.446 203 G N -1.212 107.639 108.800 0.085 0.000 2.813 203 G HA2 0.225 4.186 3.960 0.002 0.000 0.209 203 G HA3 0.225 4.186 3.960 0.002 0.000 0.209 203 G C 0.586 175.542 174.900 0.094 0.000 1.150 203 G CA -0.218 44.948 45.100 0.109 0.000 0.785 203 G HN 0.330 nan 8.290 nan 0.000 0.535 204 I N 1.361 121.967 120.570 0.060 0.000 2.668 204 I HA 0.215 4.386 4.170 0.002 0.000 0.285 204 I C 1.542 177.654 176.117 -0.009 0.000 1.168 204 I CA 1.854 63.180 61.300 0.044 0.000 1.424 204 I CB 0.327 38.360 38.000 0.055 0.000 1.377 204 I HN 0.348 nan 8.210 nan 0.000 0.560 205 G N 5.921 114.683 108.800 -0.063 0.000 2.278 205 G HA2 -0.191 3.771 3.960 0.002 0.000 0.210 205 G HA3 -0.191 3.771 3.960 0.002 0.000 0.210 205 G C 0.785 175.410 174.900 -0.458 0.000 1.000 205 G CA -0.266 44.688 45.100 -0.243 0.000 0.635 205 G HN 0.663 nan 8.290 nan 0.000 0.495 206 H N -0.221 118.852 119.070 0.005 0.000 3.440 206 H HA 0.361 4.918 4.556 0.002 0.000 0.259 206 H C 1.093 176.403 175.328 -0.031 0.000 1.120 206 H CA -0.077 55.961 56.048 -0.016 0.000 1.191 206 H CB 0.841 30.602 29.762 -0.002 0.000 1.537 206 H HN 0.366 nan 8.280 nan 0.000 0.547 207 I N 3.111 123.724 120.570 0.071 0.000 2.436 207 I HA -0.055 4.116 4.170 0.002 0.000 0.289 207 I C 1.590 177.744 176.117 0.061 0.000 1.083 207 I CA -0.017 61.286 61.300 0.005 0.000 1.372 207 I CB 1.260 39.192 38.000 -0.114 0.000 1.408 207 I HN -0.048 nan 8.210 nan 0.000 0.516 208 V N 3.066 122.963 119.914 -0.030 0.000 3.621 208 V HA 0.619 4.740 4.120 0.002 0.000 0.263 208 V C 0.601 176.609 176.094 -0.143 0.000 1.272 208 V CA 0.362 62.632 62.300 -0.049 0.000 1.080 208 V CB 0.031 31.802 31.823 -0.087 0.000 0.816 208 V HN 0.716 nan 8.190 nan 0.000 0.451 209 A N -0.506 122.111 122.820 -0.338 0.000 2.612 209 A HA 0.816 5.137 4.320 0.002 0.000 0.293 209 A C -1.394 175.904 177.584 -0.476 0.000 1.075 209 A CA -0.373 51.333 52.037 -0.553 0.000 0.680 209 A CB 2.074 20.290 19.000 -1.307 0.000 1.279 209 A HN 0.520 nan 8.150 nan 0.000 0.411 210 V N 1.912 121.730 119.914 -0.161 0.000 2.525 210 V HA 0.357 4.478 4.120 0.002 0.000 0.299 210 V C -0.500 175.913 176.094 0.532 0.000 1.034 210 V CA -0.419 61.949 62.300 0.113 0.000 0.863 210 V CB 1.583 33.349 31.823 -0.096 0.000 0.999 210 V HN 0.938 nan 8.190 nan 0.000 0.423 211 H N 2.743 122.088 119.070 0.459 0.000 2.690 211 H HA 0.437 4.994 4.556 0.002 0.000 0.314 211 H C -0.695 174.863 175.328 0.383 0.000 1.069 211 H CA -0.457 55.816 56.048 0.374 0.000 1.436 211 H CB 1.781 31.666 29.762 0.205 0.000 1.462 211 H HN 0.418 nan 8.280 nan 0.000 0.511 212 V N 5.929 126.144 119.914 0.502 0.000 2.311 212 V HA 0.222 4.343 4.120 0.002 0.000 0.275 212 V C -0.100 176.377 176.094 0.637 0.000 1.022 212 V CA -0.381 62.290 62.300 0.618 0.000 0.830 212 V CB 0.643 32.868 31.823 0.671 0.000 1.012 212 V HN 0.756 nan 8.190 nan 0.000 0.452 213 K N 2.122 122.887 120.400 0.609 0.000 2.556 213 K HA 0.629 4.950 4.320 0.002 0.000 0.274 213 K C -1.742 175.072 176.600 0.357 0.000 0.966 213 K CA -0.911 55.599 56.287 0.372 0.000 0.865 213 K CB 2.579 35.182 32.500 0.173 0.000 1.444 213 K HN 0.322 nan 8.250 nan 0.000 0.433 214 D N 1.115 121.558 120.400 0.072 0.000 2.193 214 D HA 0.485 5.126 4.640 0.002 0.000 0.249 214 D C -0.939 175.350 176.300 -0.019 0.000 1.034 214 D CA 0.221 54.300 54.000 0.131 0.000 0.902 214 D CB 1.907 42.766 40.800 0.099 0.000 1.182 214 D HN 0.695 nan 8.370 nan 0.000 0.436 215 T N -1.095 113.425 114.554 -0.057 0.000 2.812 215 T HA 0.686 5.037 4.350 0.002 0.000 0.294 215 T C -0.545 174.025 174.700 -0.216 0.000 1.159 215 T CA -0.991 61.015 62.100 -0.156 0.000 1.008 215 T CB 1.797 70.526 68.868 -0.232 0.000 1.289 215 T HN 0.241 nan 8.240 nan 0.000 0.514 216 K N 0.719 120.923 120.400 -0.327 0.000 2.385 216 K HA 0.674 4.995 4.320 0.002 0.000 0.248 216 K C -2.709 173.569 176.600 -0.537 0.000 0.955 216 K CA -2.124 53.969 56.287 -0.324 0.000 0.816 216 K CB 1.622 33.987 32.500 -0.225 0.000 1.250 216 K HN 0.383 nan 8.250 nan 0.000 0.434 221 K N 0.633 121.046 120.400 0.022 0.000 2.501 221 K HA 0.352 4.674 4.320 0.002 0.000 0.252 221 K C -0.398 176.094 176.600 -0.180 0.000 0.934 221 K CA -0.592 55.589 56.287 -0.176 0.000 0.797 221 K CB 1.769 34.011 32.500 -0.430 0.000 1.270 221 K HN -0.083 nan 8.250 nan 0.000 0.431 222 N N 0.962 119.606 118.700 -0.095 0.000 2.708 222 N HA -0.160 4.581 4.740 0.002 0.000 0.249 222 N C -1.197 174.285 175.510 -0.048 0.000 1.097 222 N CA 0.590 53.648 53.050 0.014 0.000 0.710 222 N CB -0.939 37.529 38.487 -0.031 0.000 1.032 222 N HN 0.256 nan 8.380 nan 0.000 0.551 223 V N 1.309 121.176 119.914 -0.078 0.000 2.455 223 V HA 0.271 4.392 4.120 0.002 0.000 0.273 223 V C -1.545 174.429 176.094 -0.199 0.000 1.045 223 V CA -1.006 61.223 62.300 -0.118 0.000 0.976 223 V CB 0.892 32.646 31.823 -0.114 0.000 0.993 223 V HN 0.170 nan 8.190 nan 0.000 0.475 224 P HA 0.082 nan 4.420 nan 0.000 0.267 224 P C -0.382 176.726 177.300 -0.320 0.000 1.200 224 P CA -0.248 62.721 63.100 -0.218 0.000 0.772 224 P CB 0.242 31.863 31.700 -0.131 0.000 0.855 225 F N 1.693 121.398 119.950 -0.410 0.000 2.571 225 F HA 0.282 4.810 4.527 0.002 0.000 0.384 225 F C 1.892 177.091 175.800 -1.002 0.000 1.058 225 F CA 1.961 59.465 58.000 -0.828 0.000 1.200 225 F CB -0.656 37.559 39.000 -1.308 0.000 1.077 225 F HN 0.656 nan 8.300 nan 0.000 0.558 226 G N 2.768 111.373 108.800 -0.325 0.000 2.175 226 G HA2 -0.302 3.659 3.960 0.002 0.000 0.244 226 G HA3 -0.302 3.659 3.960 0.002 0.000 0.244 226 G C 0.865 175.820 174.900 0.092 0.000 0.982 226 G CA 0.248 45.399 45.100 0.085 0.000 0.641 226 G HN 0.612 nan 8.290 nan 0.000 0.527 227 E N -0.146 120.055 120.200 0.002 0.000 2.476 227 E HA 0.374 4.725 4.350 0.002 0.000 0.199 227 E C 1.752 178.354 176.600 0.004 0.000 1.021 227 E CA 0.503 56.903 56.400 -0.001 0.000 0.907 227 E CB 0.240 29.912 29.700 -0.047 0.000 0.974 227 E HN 0.558 nan 8.360 nan 0.000 0.489 228 G N -0.190 108.627 108.800 0.029 0.000 2.736 228 G HA2 0.226 4.187 3.960 0.002 0.000 0.229 228 G HA3 0.226 4.187 3.960 0.002 0.000 0.229 228 G C 0.744 175.657 174.900 0.023 0.000 1.380 228 G CA 0.056 45.156 45.100 -0.002 0.000 1.040 228 G HN 0.085 nan 8.290 nan 0.000 0.568 229 V N -2.187 117.708 119.914 -0.031 0.000 3.660 229 V HA 0.264 4.385 4.120 0.002 0.000 0.276 229 V C 0.757 176.813 176.094 -0.062 0.000 1.317 229 V CA -0.270 62.007 62.300 -0.039 0.000 1.097 229 V CB -0.242 31.534 31.823 -0.077 0.000 0.863 229 V HN 0.219 nan 8.190 nan 0.000 0.438 230 V N 2.811 122.654 119.914 -0.117 0.000 2.540 230 V HA 0.124 4.245 4.120 0.002 0.000 0.297 230 V C 0.356 176.286 176.094 -0.274 0.000 1.024 230 V CA 0.545 62.644 62.300 -0.335 0.000 1.105 230 V CB 0.640 32.004 31.823 -0.764 0.000 0.938 230 V HN 0.478 nan 8.190 nan 0.000 0.482 231 D N 4.173 124.432 120.400 -0.235 0.000 2.468 231 D HA 0.229 4.870 4.640 0.002 0.000 0.218 231 D C 0.642 176.830 176.300 -0.187 0.000 1.155 231 D CA -0.182 53.761 54.000 -0.096 0.000 0.924 231 D CB 0.432 41.204 40.800 -0.047 0.000 1.029 231 D HN 0.388 nan 8.370 nan 0.000 0.515 232 F N 1.561 121.476 119.950 -0.057 0.000 2.113 232 F HA -0.083 4.445 4.527 0.002 0.000 0.297 232 F C 2.247 177.825 175.800 -0.369 0.000 1.103 232 F CA 0.886 58.706 58.000 -0.300 0.000 1.248 232 F CB -0.019 38.929 39.000 -0.088 0.000 0.999 232 F HN 0.348 nan 8.300 nan 0.000 0.475 233 E N -0.163 120.104 120.200 0.110 0.000 2.110 233 E HA -0.233 4.118 4.350 0.002 0.000 0.193 233 E C 2.266 178.920 176.600 0.090 0.000 0.988 233 E CA 1.030 57.516 56.400 0.142 0.000 0.804 233 E CB -0.207 29.552 29.700 0.099 0.000 0.745 233 E HN 0.292 nan 8.360 nan 0.000 0.458 234 R N 0.239 120.754 120.500 0.025 0.000 2.075 234 R HA -0.107 4.234 4.340 0.002 0.000 0.232 234 R C 2.230 178.533 176.300 0.004 0.000 1.126 234 R CA 1.386 57.497 56.100 0.017 0.000 0.963 234 R CB -0.259 30.040 30.300 -0.001 0.000 0.858 234 R HN 0.242 nan 8.270 nan 0.000 0.435 235 C N 0.134 119.381 119.300 -0.090 0.000 2.429 235 C HA -0.053 4.408 4.460 0.002 0.000 0.277 235 C C 2.337 177.360 174.990 0.054 0.000 1.262 235 C CA 0.298 59.259 59.018 -0.095 0.000 1.733 235 C CB -1.046 26.539 27.740 -0.258 0.000 2.010 235 C HN 0.432 nan 8.230 nan 0.000 0.483 236 F N 1.840 121.866 119.950 0.126 0.000 2.146 236 F HA -0.077 4.451 4.527 0.002 0.000 0.298 236 F C 2.479 178.348 175.800 0.114 0.000 1.096 236 F CA 1.595 59.672 58.000 0.127 0.000 1.275 236 F CB -1.221 37.812 39.000 0.055 0.000 1.008 236 F HN 0.457 nan 8.300 nan 0.000 0.480 237 E N -0.815 119.540 120.200 0.259 0.000 2.107 237 E HA -0.146 4.206 4.350 0.002 0.000 0.191 237 E C 1.806 178.492 176.600 0.143 0.000 0.982 237 E CA 1.746 58.247 56.400 0.168 0.000 0.809 237 E CB -0.874 28.896 29.700 0.116 0.000 0.756 237 E HN 0.225 nan 8.360 nan 0.000 0.459 238 T N 1.782 116.413 114.554 0.128 0.000 2.708 238 T HA -0.093 4.258 4.350 0.002 0.000 0.266 238 T C 1.913 176.695 174.700 0.137 0.000 1.037 238 T CA 1.351 63.514 62.100 0.106 0.000 1.146 238 T CB -0.243 68.669 68.868 0.074 0.000 0.865 238 T HN 0.107 nan 8.240 nan 0.000 0.435 239 L N 0.730 122.067 121.223 0.191 0.000 2.017 239 L HA -0.106 4.235 4.340 0.002 0.000 0.208 239 L C 2.763 179.806 176.870 0.288 0.000 1.073 239 L CA 1.439 56.425 54.840 0.244 0.000 0.745 239 L CB -0.484 41.770 42.059 0.326 0.000 0.894 239 L HN 0.200 nan 8.230 nan 0.000 0.432 240 K N 0.164 120.730 120.400 0.276 0.000 2.032 240 K HA -0.248 4.073 4.320 0.002 0.000 0.209 240 K C 2.096 178.781 176.600 0.141 0.000 1.048 240 K CA 1.786 58.197 56.287 0.206 0.000 0.927 240 K CB -0.072 32.527 32.500 0.164 0.000 0.712 240 K HN 0.364 nan 8.250 nan 0.000 0.441 241 Q N -0.236 119.637 119.800 0.121 0.000 2.291 241 Q HA -0.032 4.309 4.340 0.002 0.000 0.205 241 Q C 1.821 177.870 176.000 0.082 0.000 0.970 241 Q CA 1.238 57.093 55.803 0.087 0.000 0.876 241 Q CB 0.252 29.035 28.738 0.074 0.000 0.935 241 Q HN 0.229 nan 8.270 nan 0.000 0.455 242 S N -1.007 114.754 115.700 0.101 0.000 2.527 242 S HA 0.090 4.561 4.470 0.002 0.000 0.222 242 S C 1.132 175.789 174.600 0.096 0.000 0.985 242 S CA 0.685 58.940 58.200 0.091 0.000 0.921 242 S CB 0.521 63.778 63.200 0.096 0.000 0.772 242 S HN 0.638 nan 8.310 nan 0.000 0.529 243 G N 0.689 109.557 108.800 0.113 0.000 2.134 243 G HA2 -0.268 3.693 3.960 0.002 0.000 0.209 243 G HA3 -0.268 3.693 3.960 0.002 0.000 0.209 243 G C -0.129 174.838 174.900 0.112 0.000 0.993 243 G CA -0.334 44.819 45.100 0.088 0.000 0.669 243 G HN 0.494 nan 8.290 nan 0.000 0.519 244 Y N 0.522 120.851 120.300 0.047 0.000 2.544 244 Y HA 0.403 4.954 4.550 0.002 0.000 0.330 244 Y C 1.123 177.048 175.900 0.041 0.000 1.136 244 Y CA 0.333 58.453 58.100 0.033 0.000 1.417 244 Y CB 0.576 39.066 38.460 0.050 0.000 1.229 244 Y HN 0.224 nan 8.280 nan 0.000 0.532 245 C N 5.352 124.269 119.300 -0.638 0.000 3.240 245 C HA 0.452 4.913 4.460 0.002 0.000 0.271 245 C C 1.192 175.800 174.990 -0.637 0.000 1.534 245 C CA -0.195 58.542 59.018 -0.469 0.000 1.796 245 C CB -0.850 26.755 27.740 -0.225 0.000 2.892 245 C HN 1.095 nan 8.230 nan 0.000 0.566 246 G N 1.900 109.888 108.800 -1.354 0.000 2.532 246 G HA2 0.607 4.568 3.960 0.002 0.000 0.291 246 G HA3 0.607 4.568 3.960 0.002 0.000 0.291 246 G C -2.700 171.954 174.900 -0.410 0.000 1.349 246 G CA -0.684 43.940 45.100 -0.794 0.000 1.038 246 G HN 0.114 nan 8.290 nan 0.000 0.518 247 P HA 0.308 nan 4.420 nan 0.000 0.276 247 P C -1.618 175.757 177.300 0.126 0.000 1.244 247 P CA -0.268 62.893 63.100 0.102 0.000 0.801 247 P CB 0.827 32.529 31.700 0.004 0.000 1.006 248 Y N 0.503 121.066 120.300 0.439 0.000 2.393 248 Y HA 0.528 5.079 4.550 0.002 0.000 0.341 248 Y C 0.207 176.367 175.900 0.434 0.000 0.988 248 Y CA -0.885 57.470 58.100 0.424 0.000 1.078 248 Y CB 2.050 40.706 38.460 0.326 0.000 1.203 248 Y HN 0.175 nan 8.280 nan 0.000 0.453 249 L N 4.620 126.180 121.223 0.561 0.000 2.333 249 L HA 0.615 4.957 4.340 0.002 0.000 0.280 249 L C -1.171 175.827 176.870 0.215 0.000 1.004 249 L CA -0.366 54.681 54.840 0.343 0.000 0.820 249 L CB 0.804 43.125 42.059 0.436 0.000 1.247 249 L HN 0.571 nan 8.230 nan 0.000 0.416 250 I N 4.546 125.179 120.570 0.104 0.000 2.379 250 I HA 0.201 4.372 4.170 0.002 0.000 0.290 250 I C 0.184 176.275 176.117 -0.044 0.000 1.063 250 I CA 0.037 61.413 61.300 0.126 0.000 1.351 250 I CB 0.807 38.889 38.000 0.136 0.000 1.410 250 I HN 0.639 nan 8.210 nan 0.000 0.505 251 E N 9.398 129.551 120.200 -0.078 0.000 2.115 251 E HA 0.557 4.908 4.350 0.002 0.000 0.282 251 E C -0.814 175.563 176.600 -0.372 0.000 0.987 251 E CA -0.537 55.605 56.400 -0.430 0.000 0.797 251 E CB 0.775 30.118 29.700 -0.595 0.000 1.086 251 E HN 0.587 nan 8.360 nan 0.000 0.397 252 M N 2.185 121.468 119.600 -0.527 0.000 2.682 252 M HA 0.397 4.878 4.480 0.002 0.000 0.272 252 M C -1.316 174.752 176.300 -0.387 0.000 1.232 252 M CA -0.871 54.244 55.300 -0.308 0.000 0.849 252 M CB 1.462 34.075 32.600 0.022 0.000 1.695 252 M HN 0.444 nan 8.290 nan 0.000 0.481 253 W N 1.756 123.099 121.300 0.073 0.000 1.903 253 W HA 0.249 4.910 4.660 0.001 0.000 0.349 253 W C 0.807 177.340 176.519 0.023 0.000 0.814 253 W CA -0.279 57.104 57.345 0.063 0.000 2.728 253 W CB 0.837 30.334 29.460 0.061 0.000 1.621 253 W HN 0.956 nan 8.180 nan 0.000 0.644 254 S N -1.762 114.020 115.700 0.136 0.000 2.660 254 S HA -0.148 4.323 4.470 0.002 0.000 0.228 254 S C 1.295 175.927 174.600 0.052 0.000 0.966 254 S CA 0.630 58.883 58.200 0.089 0.000 0.940 254 S CB -0.073 63.164 63.200 0.061 0.000 0.773 254 S HN 0.367 nan 8.310 nan 0.000 0.535 255 E N 2.015 122.243 120.200 0.046 0.000 2.136 255 E HA -0.215 4.136 4.350 0.002 0.000 0.202 255 E C 1.022 177.638 176.600 0.028 0.000 1.019 255 E CA 1.787 58.197 56.400 0.016 0.000 0.819 255 E CB -0.173 29.540 29.700 0.021 0.000 0.739 255 E HN 0.829 nan 8.360 nan 0.000 0.458 256 T N -2.457 112.130 114.554 0.055 0.000 3.266 256 T HA 0.642 4.993 4.350 0.002 0.000 0.278 256 T C -0.046 174.679 174.700 0.042 0.000 1.010 256 T CA -0.136 61.989 62.100 0.042 0.000 0.909 256 T CB 0.959 69.853 68.868 0.044 0.000 1.122 256 T HN 0.228 nan 8.240 nan 0.000 0.536 257 A N 1.090 123.937 122.820 0.045 0.000 2.257 257 A HA 0.556 4.877 4.320 0.002 0.000 0.289 257 A C 1.250 178.849 177.584 0.025 0.000 1.095 257 A CA -0.569 51.491 52.037 0.038 0.000 0.836 257 A CB 0.517 19.545 19.000 0.046 0.000 1.111 257 A HN 0.395 nan 8.150 nan 0.000 0.497 258 E N -0.278 119.934 120.200 0.021 0.000 2.038 258 E HA -0.168 4.183 4.350 0.002 0.000 0.195 258 E C -0.282 176.327 176.600 0.016 0.000 1.000 258 E CA 1.632 58.041 56.400 0.016 0.000 0.803 258 E CB 0.146 29.855 29.700 0.014 0.000 0.750 258 E HN 0.627 nan 8.360 nan 0.000 0.448 259 D N -1.454 118.957 120.400 0.019 0.000 2.440 259 D HA 0.128 4.769 4.640 0.002 0.000 0.252 259 D C -2.183 174.131 176.300 0.024 0.000 1.180 259 D CA -2.348 51.663 54.000 0.019 0.000 0.894 259 D CB 1.433 42.244 40.800 0.018 0.000 1.111 259 D HN -0.248 nan 8.370 nan 0.000 0.544 260 P HA -0.070 nan 4.420 nan 0.000 0.214 260 P C 1.139 178.456 177.300 0.028 0.000 1.162 260 P CA 1.335 64.448 63.100 0.021 0.000 0.879 260 P CB 0.289 31.992 31.700 0.005 0.000 0.786 261 A N 0.073 122.909 122.820 0.026 0.000 1.908 261 A HA -0.142 4.179 4.320 0.002 0.000 0.218 261 A C 2.359 179.973 177.584 0.050 0.000 1.181 261 A CA 2.321 54.382 52.037 0.040 0.000 0.627 261 A CB -1.672 17.347 19.000 0.031 0.000 0.818 261 A HN 0.200 nan 8.150 nan 0.000 0.445 262 A N -0.619 122.224 122.820 0.039 0.000 1.930 262 A HA -0.126 4.195 4.320 0.002 0.000 0.217 262 A C 1.964 179.578 177.584 0.049 0.000 1.175 262 A CA 1.591 53.651 52.037 0.039 0.000 0.627 262 A CB -0.385 18.632 19.000 0.029 0.000 0.815 262 A HN 0.490 nan 8.150 nan 0.000 0.443 263 E N -0.345 119.886 120.200 0.052 0.000 2.051 263 E HA -0.140 4.211 4.350 0.002 0.000 0.192 263 E C 2.249 178.902 176.600 0.087 0.000 0.991 263 E CA 1.544 57.982 56.400 0.063 0.000 0.799 263 E CB -0.741 28.995 29.700 0.059 0.000 0.748 263 E HN 0.524 nan 8.360 nan 0.000 0.449 264 V N 0.627 120.598 119.914 0.096 0.000 2.548 264 V HA -0.059 4.062 4.120 0.002 0.000 0.249 264 V C 2.168 178.368 176.094 0.177 0.000 1.055 264 V CA 1.842 64.229 62.300 0.145 0.000 1.065 264 V CB -0.277 31.623 31.823 0.129 0.000 0.681 264 V HN 0.179 nan 8.190 nan 0.000 0.462 265 A N 0.164 123.056 122.820 0.120 0.000 1.877 265 A HA -0.243 4.078 4.320 0.002 0.000 0.216 265 A C 2.371 179.987 177.584 0.054 0.000 1.186 265 A CA 2.297 54.376 52.037 0.070 0.000 0.620 265 A CB -0.694 18.332 19.000 0.043 0.000 0.822 265 A HN 0.627 nan 8.150 nan 0.000 0.443 266 K N -0.595 119.845 120.400 0.066 0.000 2.025 266 K HA -0.034 4.287 4.320 0.002 0.000 0.207 266 K C 2.220 178.875 176.600 0.090 0.000 1.049 266 K CA 1.090 57.420 56.287 0.072 0.000 0.933 266 K CB -0.304 32.235 32.500 0.066 0.000 0.714 266 K HN 0.386 nan 8.250 nan 0.000 0.438 267 A N 1.462 124.333 122.820 0.086 0.000 1.902 267 A HA -0.210 4.111 4.320 0.002 0.000 0.217 267 A C 2.108 179.680 177.584 -0.020 0.000 1.181 267 A CA 1.674 53.730 52.037 0.031 0.000 0.623 267 A CB -0.607 18.474 19.000 0.136 0.000 0.818 267 A HN 0.367 nan 8.150 nan 0.000 0.443 268 R N -0.303 120.231 120.500 0.056 0.000 2.080 268 R HA -0.197 4.144 4.340 0.002 0.000 0.236 268 R C 1.518 177.782 176.300 -0.060 0.000 1.137 268 R CA 2.085 58.187 56.100 0.003 0.000 0.943 268 R CB -0.458 29.797 30.300 -0.074 0.000 0.846 268 R HN 0.467 nan 8.270 nan 0.000 0.431 269 D N -0.579 119.802 120.400 -0.031 0.000 2.117 269 D HA -0.208 4.433 4.640 0.002 0.000 0.197 269 D C 1.485 177.770 176.300 -0.025 0.000 0.987 269 D CA 1.169 55.145 54.000 -0.040 0.000 0.829 269 D CB -0.467 40.325 40.800 -0.012 0.000 0.961 269 D HN 0.399 nan 8.370 nan 0.000 0.460 270 W N 1.446 122.650 121.300 -0.161 0.000 2.355 270 W HA -0.212 4.450 4.660 0.002 0.000 0.309 270 W C 2.231 178.595 176.519 -0.258 0.000 1.206 270 W CA 1.222 58.454 57.345 -0.188 0.000 1.284 270 W CB -0.266 29.077 29.460 -0.195 0.000 1.145 270 W HN -0.250 nan 8.180 nan 0.000 0.502 271 V N 1.332 121.240 119.914 -0.011 0.000 2.295 271 V HA -0.331 3.790 4.120 0.002 0.000 0.246 271 V C 2.443 178.403 176.094 -0.225 0.000 1.049 271 V CA 2.167 64.389 62.300 -0.130 0.000 1.024 271 V CB -0.881 30.846 31.823 -0.159 0.000 0.648 271 V HN 0.107 nan 8.190 nan 0.000 0.447 272 K N 0.110 120.380 120.400 -0.216 0.000 2.147 272 K HA -0.107 4.214 4.320 0.002 0.000 0.205 272 K C 2.244 178.699 176.600 -0.241 0.000 1.049 272 K CA 1.445 57.588 56.287 -0.241 0.000 0.936 272 K CB -0.427 31.960 32.500 -0.189 0.000 0.722 272 K HN 0.498 nan 8.250 nan 0.000 0.446 273 A N 1.413 124.080 122.820 -0.255 0.000 1.898 273 A HA -0.139 4.182 4.320 0.002 0.000 0.216 273 A C 2.147 179.566 177.584 -0.275 0.000 1.181 273 A CA 1.155 53.034 52.037 -0.263 0.000 0.620 273 A CB -0.250 18.567 19.000 -0.305 0.000 0.819 273 A HN 0.074 nan 8.150 nan 0.000 0.442 274 R N -0.644 119.644 120.500 -0.353 0.000 2.096 274 R HA 0.028 4.369 4.340 0.002 0.000 0.235 274 R C 2.108 178.419 176.300 0.019 0.000 1.127 274 R CA 1.642 57.633 56.100 -0.180 0.000 0.968 274 R CB -0.738 29.451 30.300 -0.185 0.000 0.861 274 R HN 0.658 nan 8.270 nan 0.000 0.440 275 M N -0.951 118.527 119.600 -0.203 0.000 2.132 275 M HA -0.092 4.389 4.480 0.002 0.000 0.263 275 M C 2.179 178.364 176.300 -0.192 0.000 1.065 275 M CA 1.855 56.916 55.300 -0.397 0.000 1.122 275 M CB -0.279 31.915 32.600 -0.677 0.000 1.365 275 M HN 0.198 nan 8.290 nan 0.000 0.411 276 A N 0.228 122.947 122.820 -0.168 0.000 1.883 276 A HA -0.223 4.098 4.320 0.002 0.000 0.217 276 A C 2.069 179.612 177.584 -0.069 0.000 1.186 276 A CA 2.016 53.985 52.037 -0.113 0.000 0.624 276 A CB -0.591 18.339 19.000 -0.116 0.000 0.822 276 A HN 0.298 nan 8.150 nan 0.000 0.444 277 K N 0.025 120.387 120.400 -0.063 0.000 2.211 277 K HA -0.004 4.317 4.320 0.002 0.000 0.204 277 K C 1.586 178.192 176.600 0.010 0.000 1.047 277 K CA 1.414 57.683 56.287 -0.029 0.000 0.935 277 K CB -0.410 32.068 32.500 -0.037 0.000 0.728 277 K HN 0.393 nan 8.250 nan 0.000 0.452 278 A N -1.137 121.704 122.820 0.035 0.000 2.275 278 A HA 0.352 4.673 4.320 0.002 0.000 0.212 278 A C 1.163 178.773 177.584 0.044 0.000 1.201 278 A CA 0.581 52.663 52.037 0.075 0.000 0.843 278 A CB -0.273 18.832 19.000 0.176 0.000 0.873 278 A HN 0.416 nan 8.150 nan 0.000 0.492 279 G N -1.512 107.291 108.800 0.005 0.000 2.131 279 G HA2 -0.206 3.755 3.960 0.002 0.000 0.223 279 G HA3 -0.206 3.755 3.960 0.002 0.000 0.223 279 G C 0.002 174.893 174.900 -0.016 0.000 0.990 279 G CA 0.229 45.328 45.100 -0.002 0.000 0.671 279 G HN 0.360 nan 8.290 nan 0.000 0.521 280 M N 0.986 120.556 119.600 -0.050 0.000 2.088 280 M HA 0.590 5.071 4.480 0.002 0.000 0.346 280 M C 0.393 176.636 176.300 -0.096 0.000 1.111 280 M CA -0.587 54.666 55.300 -0.078 0.000 1.017 280 M CB 1.625 34.131 32.600 -0.156 0.000 1.568 280 M HN 0.382 nan 8.290 nan 0.000 0.445 281 V N 0.000 119.873 119.914 -0.068 0.000 2.409 281 V HA 0.000 4.121 4.120 0.002 0.000 0.244 281 V CA 0.000 62.259 62.300 -0.068 0.000 1.235 281 V CB 0.000 31.790 31.823 -0.055 0.000 1.184 281 V HN 0.000 nan 8.190 nan 0.000 0.556