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 3f0l_1_A DATA FIRST_RESID 6 DATA SEQUENCE LSLTNSSLMP TLNPMIQQLA LAIAASWQSL PLKPYQLPED LGYVEGRLEG DATA SEQUENCE EKLVIENRCY QTPQFRKMHL ELAKVGKGLD ILHCVMFPEP LYGLPLFGCN DATA SEQUENCE IVAGPGGVSA AIADLSPTQS DRQLPAAYQK SLAELGQPEF EQQRELPPWG DATA SEQUENCE EIFSEYCLFI RPSNVTEEER FVQRVVDFLQ IHCHQSIVAE PLSEAQTLEH DATA SEQUENCE RQGQIHYCQQ QQKNDKTRRV LEKAFGEAWA ERYMSQVLFD VIQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.928 176.870 0.096 0.000 1.165 6 L CA 0.000 54.946 54.840 0.176 0.000 0.813 6 L CB 0.000 42.069 42.059 0.017 0.000 0.961 7 S N 1.557 117.304 115.700 0.079 0.000 2.515 7 S HA 0.189 4.660 4.470 0.002 0.000 0.285 7 S C 0.857 175.497 174.600 0.066 0.000 1.265 7 S CA -0.319 57.914 58.200 0.054 0.000 1.079 7 S CB 0.392 63.621 63.200 0.048 0.000 0.877 7 S HN 0.303 nan 8.310 nan 0.000 0.493 8 L N 4.737 125.990 121.223 0.049 0.000 2.627 8 L HA 0.074 4.415 4.340 0.002 0.000 0.232 8 L C 2.492 179.391 176.870 0.048 0.000 1.150 8 L CA 0.444 55.316 54.840 0.054 0.000 0.917 8 L CB -0.968 41.113 42.059 0.037 0.000 1.104 8 L HN 0.882 nan 8.230 nan 0.000 0.445 9 T N -3.857 110.723 114.554 0.042 0.000 2.881 9 T HA -0.118 4.233 4.350 0.002 0.000 0.270 9 T C 1.467 176.191 174.700 0.040 0.000 1.068 9 T CA 1.107 63.228 62.100 0.036 0.000 1.131 9 T CB -0.207 68.679 68.868 0.030 0.000 0.871 9 T HN 0.246 nan 8.240 nan 0.000 0.479 10 N N 1.320 120.050 118.700 0.051 0.000 2.336 10 N HA 0.174 4.915 4.740 0.002 0.000 0.189 10 N C 0.314 175.860 175.510 0.060 0.000 1.113 10 N CA 0.078 53.158 53.050 0.051 0.000 0.858 10 N CB 0.341 38.861 38.487 0.055 0.000 0.970 10 N HN 0.454 nan 8.380 nan 0.000 0.471 11 S N 0.464 116.205 115.700 0.068 0.000 2.516 11 S HA 0.066 4.538 4.470 0.002 0.000 0.282 11 S C 1.550 176.195 174.600 0.076 0.000 1.286 11 S CA -0.314 57.937 58.200 0.085 0.000 1.066 11 S CB 0.540 63.791 63.200 0.084 0.000 0.884 11 S HN 0.385 nan 8.310 nan 0.000 0.491 12 S N 5.581 121.337 115.700 0.094 0.000 2.383 12 S HA -0.039 4.432 4.470 0.002 0.000 0.227 12 S C 1.731 176.387 174.600 0.094 0.000 1.026 12 S CA 0.653 58.904 58.200 0.085 0.000 0.981 12 S CB -0.521 62.733 63.200 0.090 0.000 0.818 12 S HN 0.735 nan 8.310 nan 0.000 0.472 13 L N 0.085 121.377 121.223 0.115 0.000 2.162 13 L HA 0.079 4.421 4.340 0.002 0.000 0.205 13 L C 2.921 179.830 176.870 0.064 0.000 1.086 13 L CA 0.624 55.520 54.840 0.093 0.000 0.778 13 L CB -0.492 41.625 42.059 0.097 0.000 0.928 13 L HN 0.268 nan 8.230 nan 0.000 0.446 14 M N 0.205 119.842 119.600 0.062 0.000 2.088 14 M HA -0.187 4.294 4.480 0.002 0.000 0.256 14 M C -0.156 176.164 176.300 0.034 0.000 1.071 14 M CA 2.373 57.700 55.300 0.045 0.000 1.097 14 M CB -2.062 30.563 32.600 0.042 0.000 1.315 14 M HN 0.041 nan 8.290 nan 0.000 0.406 15 P HA -0.089 nan 4.420 nan 0.000 0.221 15 P C 1.150 178.464 177.300 0.023 0.000 1.145 15 P CA 1.629 64.745 63.100 0.025 0.000 0.795 15 P CB -0.365 31.350 31.700 0.025 0.000 0.775 16 T N -5.151 109.420 114.554 0.027 0.000 3.069 16 T HA 0.233 4.584 4.350 0.002 0.000 0.252 16 T C 0.477 175.189 174.700 0.021 0.000 1.053 16 T CA -0.136 61.978 62.100 0.023 0.000 0.964 16 T CB -0.581 68.303 68.868 0.028 0.000 1.005 16 T HN -0.096 nan 8.240 nan 0.000 0.532 17 L N 2.332 123.568 121.223 0.022 0.000 2.379 17 L HA 0.395 4.736 4.340 0.002 0.000 0.269 17 L C 0.903 177.779 176.870 0.011 0.000 1.084 17 L CA -1.120 53.731 54.840 0.018 0.000 0.802 17 L CB 0.580 42.652 42.059 0.022 0.000 1.175 17 L HN 0.268 nan 8.230 nan 0.000 0.448 18 N N 2.401 121.104 118.700 0.005 0.000 2.225 18 N HA -0.073 4.668 4.740 0.002 0.000 0.257 18 N C -1.957 173.553 175.510 -0.001 0.000 1.252 18 N CA -0.731 52.318 53.050 -0.001 0.000 0.833 18 N CB 1.259 39.741 38.487 -0.009 0.000 1.068 18 N HN 0.309 nan 8.380 nan 0.000 0.468 19 P HA -0.132 nan 4.420 nan 0.000 0.218 19 P C 1.646 178.948 177.300 0.002 0.000 1.149 19 P CA 1.216 64.317 63.100 0.002 0.000 0.817 19 P CB 0.062 31.763 31.700 0.002 0.000 0.785 20 M N -1.207 118.390 119.600 -0.005 0.000 2.132 20 M HA -0.128 4.353 4.480 0.002 0.000 0.263 20 M C 1.912 178.214 176.300 0.004 0.000 1.065 20 M CA 1.807 57.106 55.300 -0.003 0.000 1.122 20 M CB -0.522 32.060 32.600 -0.031 0.000 1.365 20 M HN -0.169 nan 8.290 nan 0.000 0.411 21 I N 0.283 120.851 120.570 -0.003 0.000 2.208 21 I HA -0.363 3.808 4.170 0.002 0.000 0.245 21 I C 2.400 178.523 176.117 0.009 0.000 1.097 21 I CA 1.568 62.872 61.300 0.006 0.000 1.363 21 I CB -0.441 37.563 38.000 0.006 0.000 1.051 21 I HN 0.445 nan 8.210 nan 0.000 0.413 22 Q N 0.005 119.810 119.800 0.008 0.000 2.084 22 Q HA -0.243 4.099 4.340 0.002 0.000 0.202 22 Q C 2.296 178.296 176.000 0.000 0.000 0.978 22 Q CA 1.246 57.052 55.803 0.006 0.000 0.844 22 Q CB -0.128 28.614 28.738 0.007 0.000 0.898 22 Q HN 0.512 nan 8.270 nan 0.000 0.426 23 Q N 0.346 120.148 119.800 0.005 0.000 2.119 23 Q HA -0.090 4.251 4.340 0.002 0.000 0.201 23 Q C 2.204 178.203 176.000 -0.002 0.000 0.972 23 Q CA 0.990 56.794 55.803 0.003 0.000 0.847 23 Q CB -0.121 28.625 28.738 0.013 0.000 0.903 23 Q HN 0.430 nan 8.270 nan 0.000 0.433 24 L N 0.075 121.306 121.223 0.014 0.000 2.056 24 L HA -0.142 4.199 4.340 0.002 0.000 0.207 24 L C 2.453 179.303 176.870 -0.034 0.000 1.078 24 L CA 0.955 55.805 54.840 0.017 0.000 0.749 24 L CB -0.548 41.553 42.059 0.071 0.000 0.901 24 L HN 0.124 nan 8.230 nan 0.000 0.433 25 A N -0.004 122.796 122.820 -0.033 0.000 1.883 25 A HA -0.212 4.109 4.320 0.002 0.000 0.217 25 A C 2.249 179.771 177.584 -0.103 0.000 1.186 25 A CA 1.489 53.486 52.037 -0.068 0.000 0.624 25 A CB -0.756 18.227 19.000 -0.028 0.000 0.822 25 A HN 0.351 nan 8.150 nan 0.000 0.444 26 L N -0.973 120.210 121.223 -0.067 0.000 2.042 26 L HA -0.243 4.098 4.340 0.002 0.000 0.210 26 L C 3.122 179.928 176.870 -0.106 0.000 1.076 26 L CA 1.277 56.075 54.840 -0.070 0.000 0.749 26 L CB -0.579 41.456 42.059 -0.039 0.000 0.893 26 L HN 0.496 nan 8.230 nan 0.000 0.432 27 A N 0.101 122.858 122.820 -0.105 0.000 1.898 27 A HA -0.177 4.144 4.320 0.002 0.000 0.216 27 A C 2.134 179.583 177.584 -0.225 0.000 1.181 27 A CA 1.383 53.345 52.037 -0.124 0.000 0.620 27 A CB -0.543 18.405 19.000 -0.086 0.000 0.819 27 A HN 0.360 nan 8.150 nan 0.000 0.442 28 I N -0.245 120.141 120.570 -0.307 0.000 2.179 28 I HA -0.264 3.907 4.170 0.002 0.000 0.242 28 I C 2.983 178.621 176.117 -0.798 0.000 1.088 28 I CA 1.079 62.012 61.300 -0.612 0.000 1.357 28 I CB -0.360 37.259 38.000 -0.635 0.000 1.051 28 I HN 0.342 nan 8.210 nan 0.000 0.409 29 A N 0.736 123.253 122.820 -0.506 0.000 1.940 29 A HA -0.184 4.137 4.320 0.002 0.000 0.219 29 A C 2.523 179.994 177.584 -0.188 0.000 1.176 29 A CA 1.940 53.785 52.037 -0.321 0.000 0.631 29 A CB -0.851 18.060 19.000 -0.149 0.000 0.814 29 A HN 0.446 nan 8.150 nan 0.000 0.446 30 A N 0.237 122.961 122.820 -0.160 0.000 1.930 30 A HA -0.076 4.245 4.320 0.002 0.000 0.217 30 A C 2.506 180.052 177.584 -0.064 0.000 1.175 30 A CA 2.244 54.230 52.037 -0.086 0.000 0.627 30 A CB -0.941 18.015 19.000 -0.072 0.000 0.815 30 A HN 1.042 nan 8.150 nan 0.000 0.443 31 S N -1.715 113.914 115.700 -0.119 0.000 2.402 31 S HA -0.166 4.305 4.470 0.002 0.000 0.229 31 S C 1.618 176.312 174.600 0.155 0.000 1.021 31 S CA 1.224 59.408 58.200 -0.027 0.000 0.974 31 S CB -0.546 62.597 63.200 -0.094 0.000 0.800 31 S HN 0.665 nan 8.310 nan 0.000 0.484 32 W N 2.918 124.153 121.300 -0.108 0.000 2.737 32 W HA 0.207 4.868 4.660 0.001 0.000 0.262 32 W C 2.656 179.095 176.519 -0.133 0.000 1.282 32 W CA -0.129 57.139 57.345 -0.128 0.000 1.386 32 W CB -1.008 28.351 29.460 -0.170 0.000 1.099 32 W HN 0.699 nan 8.180 nan 0.000 0.621 33 Q N -0.422 119.436 119.800 0.097 0.000 2.135 33 Q HA -0.155 4.186 4.340 0.002 0.000 0.204 33 Q C 1.230 177.235 176.000 0.009 0.000 0.981 33 Q CA 2.079 57.895 55.803 0.021 0.000 0.856 33 Q CB -0.919 27.821 28.738 0.004 0.000 0.902 33 Q HN -0.023 nan 8.270 nan 0.000 0.425 34 S N 0.427 116.140 115.700 0.022 0.000 2.572 34 S HA 0.308 4.779 4.470 0.002 0.000 0.228 34 S C 0.369 174.975 174.600 0.010 0.000 0.963 34 S CA -0.447 57.760 58.200 0.011 0.000 0.939 34 S CB 0.110 63.317 63.200 0.011 0.000 0.804 34 S HN 0.205 nan 8.310 nan 0.000 0.480 35 L N 2.603 123.834 121.223 0.013 0.000 2.475 35 L HA 0.286 4.627 4.340 0.002 0.000 0.253 35 L C -1.831 175.032 176.870 -0.012 0.000 1.198 35 L CA -1.946 52.896 54.840 0.003 0.000 0.814 35 L CB -0.064 42.000 42.059 0.008 0.000 1.134 35 L HN -0.060 nan 8.230 nan 0.000 0.478 36 P HA 0.178 nan 4.420 nan 0.000 0.237 36 P C -0.648 176.651 177.300 -0.002 0.000 1.788 36 P CA -0.003 63.089 63.100 -0.013 0.000 1.061 36 P CB -0.199 31.485 31.700 -0.027 0.000 1.967 37 L N 2.237 123.460 121.223 -0.001 0.000 2.397 37 L HA 0.311 4.653 4.340 0.002 0.000 0.271 37 L C 1.089 178.006 176.870 0.079 0.000 1.148 37 L CA 0.094 54.950 54.840 0.025 0.000 0.825 37 L CB 0.430 42.467 42.059 -0.037 0.000 1.117 37 L HN 0.077 nan 8.230 nan 0.000 0.456 38 K N 2.524 123.003 120.400 0.132 0.000 2.435 38 K HA 0.521 4.842 4.320 0.002 0.000 0.251 38 K C -2.573 174.155 176.600 0.213 0.000 0.954 38 K CA -1.990 54.380 56.287 0.137 0.000 0.820 38 K CB 2.270 34.823 32.500 0.089 0.000 1.292 38 K HN 0.135 nan 8.250 nan 0.000 0.436 39 P HA 0.072 nan 4.420 nan 0.000 0.272 39 P C -1.175 176.186 177.300 0.102 0.000 1.223 39 P CA 0.001 63.179 63.100 0.130 0.000 0.784 39 P CB 0.265 32.005 31.700 0.067 0.000 0.923 40 Y N 1.046 121.298 120.300 -0.081 0.000 2.326 40 Y HA 0.271 4.823 4.550 0.002 0.000 0.331 40 Y C -0.082 175.748 175.900 -0.116 0.000 0.962 40 Y CA -0.635 57.415 58.100 -0.084 0.000 1.167 40 Y CB 1.383 39.791 38.460 -0.086 0.000 1.148 40 Y HN 0.270 nan 8.280 nan 0.000 0.463 41 Q N 6.537 126.151 119.800 -0.311 0.000 2.307 41 Q HA 0.287 4.628 4.340 0.002 0.000 0.259 41 Q C -0.586 175.310 176.000 -0.173 0.000 0.998 41 Q CA -0.286 55.404 55.803 -0.188 0.000 0.923 41 Q CB 1.031 29.653 28.738 -0.192 0.000 1.196 41 Q HN 0.720 nan 8.270 nan 0.000 0.416 42 L N 4.448 125.655 121.223 -0.027 0.000 2.476 42 L HA 0.196 4.537 4.340 0.002 0.000 0.264 42 L C -1.942 174.867 176.870 -0.102 0.000 1.224 42 L CA -1.917 52.895 54.840 -0.046 0.000 0.821 42 L CB -0.132 41.862 42.059 -0.109 0.000 1.101 42 L HN 0.375 nan 8.230 nan 0.000 0.488 43 P HA -0.048 nan 4.420 nan 0.000 0.264 43 P C -0.334 176.906 177.300 -0.100 0.000 1.183 43 P CA 0.341 63.363 63.100 -0.131 0.000 0.763 43 P CB 0.248 31.845 31.700 -0.173 0.000 0.807 44 E N 1.007 121.162 120.200 -0.076 0.000 2.883 44 E HA -0.324 4.027 4.350 0.002 0.000 0.271 44 E C 0.060 176.645 176.600 -0.024 0.000 1.049 44 E CA 0.721 57.096 56.400 -0.041 0.000 0.817 44 E CB -1.693 27.991 29.700 -0.027 0.000 1.407 44 E HN 0.602 nan 8.360 nan 0.000 0.434 45 D N -0.530 119.846 120.400 -0.041 0.000 2.701 45 D HA -0.207 4.434 4.640 0.002 0.000 0.235 45 D C -0.455 175.849 176.300 0.007 0.000 1.155 45 D CA 0.966 54.951 54.000 -0.025 0.000 0.649 45 D CB -0.731 40.058 40.800 -0.017 0.000 1.050 45 D HN 0.343 nan 8.370 nan 0.000 0.425 46 L N -0.372 120.853 121.223 0.002 0.000 2.525 46 L HA 0.480 4.822 4.340 0.002 0.000 0.278 46 L C 1.435 178.351 176.870 0.075 0.000 1.218 46 L CA 1.641 56.509 54.840 0.047 0.000 0.878 46 L CB 0.877 42.954 42.059 0.030 0.000 1.127 46 L HN 0.176 nan 8.230 nan 0.000 0.492 47 G N 3.276 112.151 108.800 0.126 0.000 2.543 47 G HA2 0.042 4.003 3.960 0.002 0.000 0.202 47 G HA3 0.042 4.003 3.960 0.002 0.000 0.202 47 G C -0.919 174.111 174.900 0.218 0.000 1.897 47 G CA -0.112 45.084 45.100 0.160 0.000 0.726 47 G HN 0.533 nan 8.290 nan 0.000 0.804 48 Y N 0.466 120.836 120.300 0.116 0.000 2.304 48 Y HA 0.598 5.149 4.550 0.002 0.000 0.328 48 Y C -0.324 175.666 175.900 0.149 0.000 1.123 48 Y CA -0.643 57.533 58.100 0.126 0.000 1.218 48 Y CB 1.476 39.995 38.460 0.099 0.000 1.207 48 Y HN 0.284 nan 8.280 nan 0.000 0.495 49 V N 6.314 126.055 119.914 -0.287 0.000 3.012 49 V HA 0.511 4.632 4.120 0.002 0.000 0.307 49 V C -1.589 174.379 176.094 -0.210 0.000 1.166 49 V CA -0.490 61.788 62.300 -0.037 0.000 0.974 49 V CB 2.022 33.946 31.823 0.169 0.000 1.040 49 V HN 0.923 nan 8.190 nan 0.000 0.428 50 E N 3.541 123.790 120.200 0.082 0.000 2.383 50 E HA 0.805 5.156 4.350 0.002 0.000 0.275 50 E C -1.002 175.558 176.600 -0.066 0.000 0.918 50 E CA -0.348 56.065 56.400 0.021 0.000 0.764 50 E CB 2.425 32.158 29.700 0.054 0.000 1.252 50 E HN 1.123 nan 8.360 nan 0.000 0.449 51 G N 2.153 110.597 108.800 -0.594 0.000 2.718 51 G HA2 0.544 4.505 3.960 0.002 0.000 0.295 51 G HA3 0.544 4.505 3.960 0.002 0.000 0.295 51 G C -1.655 172.731 174.900 -0.857 0.000 1.421 51 G CA -0.716 43.681 45.100 -1.171 0.000 0.902 51 G HN 0.462 nan 8.290 nan 0.000 0.501 52 R N 1.240 121.374 120.500 -0.610 0.000 2.668 52 R HA 0.658 4.999 4.340 0.002 0.000 0.272 52 R C -0.844 175.260 176.300 -0.327 0.000 1.019 52 R CA -0.717 55.135 56.100 -0.413 0.000 0.894 52 R CB 1.756 31.904 30.300 -0.254 0.000 1.228 52 R HN 0.479 nan 8.270 nan 0.000 0.460 53 L N 0.787 121.859 121.223 -0.253 0.000 2.806 53 L HA 0.354 4.695 4.340 0.002 0.000 0.203 53 L C 1.019 177.817 176.870 -0.119 0.000 1.435 53 L CA -0.542 54.198 54.840 -0.166 0.000 2.687 53 L CB -0.016 41.956 42.059 -0.145 0.000 2.525 53 L HN 0.580 nan 8.230 nan 0.000 0.963 54 E N 0.309 120.452 120.200 -0.095 0.000 2.474 54 E HA 0.185 4.536 4.350 0.002 0.000 0.195 54 E C 0.503 177.063 176.600 -0.068 0.000 1.039 54 E CA 0.373 56.731 56.400 -0.069 0.000 0.881 54 E CB 1.034 30.703 29.700 -0.051 0.000 0.970 54 E HN 0.582 nan 8.360 nan 0.000 0.486 55 G N 0.504 109.253 108.800 -0.085 0.000 3.392 55 G HA2 0.191 4.152 3.960 0.002 0.000 0.185 55 G HA3 0.191 4.152 3.960 0.002 0.000 0.185 55 G C -0.112 174.736 174.900 -0.087 0.000 1.206 55 G CA -0.402 44.653 45.100 -0.075 0.000 0.776 55 G HN -0.127 nan 8.290 nan 0.000 0.697 56 E N 0.717 120.864 120.200 -0.088 0.000 2.349 56 E HA 0.271 4.622 4.350 0.002 0.000 0.262 56 E C -0.403 176.116 176.600 -0.135 0.000 1.088 56 E CA -0.392 55.954 56.400 -0.090 0.000 0.899 56 E CB 1.944 31.602 29.700 -0.070 0.000 1.044 56 E HN 0.380 nan 8.360 nan 0.000 0.420 57 K N 1.556 121.878 120.400 -0.129 0.000 2.218 57 K HA 0.243 4.564 4.320 0.002 0.000 0.276 57 K C -0.730 175.772 176.600 -0.163 0.000 1.022 57 K CA -0.584 55.598 56.287 -0.176 0.000 0.946 57 K CB 0.548 32.971 32.500 -0.127 0.000 1.000 57 K HN 0.196 nan 8.250 nan 0.000 0.468 58 L N 5.758 126.841 121.223 -0.234 0.000 2.313 58 L HA 0.413 4.754 4.340 0.002 0.000 0.283 58 L C -1.269 175.526 176.870 -0.125 0.000 1.013 58 L CA -0.584 54.164 54.840 -0.152 0.000 0.816 58 L CB 1.556 43.530 42.059 -0.141 0.000 1.236 58 L HN 0.436 nan 8.230 nan 0.000 0.419 59 V N 3.486 123.349 119.914 -0.086 0.000 2.604 59 V HA 0.720 4.841 4.120 0.002 0.000 0.305 59 V C -0.375 175.630 176.094 -0.148 0.000 1.043 59 V CA -0.621 61.589 62.300 -0.149 0.000 0.888 59 V CB 1.592 33.372 31.823 -0.072 0.000 0.995 59 V HN 0.694 nan 8.190 nan 0.000 0.429 60 I N 2.771 123.177 120.570 -0.273 0.000 2.533 60 I HA 0.575 4.746 4.170 0.002 0.000 0.290 60 I C -0.471 175.554 176.117 -0.154 0.000 1.056 60 I CA -0.456 60.769 61.300 -0.125 0.000 1.057 60 I CB 2.452 40.441 38.000 -0.018 0.000 1.240 60 I HN 0.703 nan 8.210 nan 0.000 0.423 61 E N 5.248 125.458 120.200 0.017 0.000 2.187 61 E HA 0.443 4.794 4.350 0.002 0.000 0.268 61 E C -1.152 175.542 176.600 0.156 0.000 0.896 61 E CA -0.893 55.578 56.400 0.120 0.000 0.766 61 E CB 2.067 31.868 29.700 0.169 0.000 1.142 61 E HN 0.432 nan 8.360 nan 0.000 0.408 62 N N 2.477 121.293 118.700 0.193 0.000 2.284 62 N HA 0.423 5.164 4.740 0.002 0.000 0.300 62 N C -0.903 174.731 175.510 0.206 0.000 1.047 62 N CA -0.548 52.647 53.050 0.243 0.000 0.821 62 N CB 1.927 40.577 38.487 0.271 0.000 1.337 62 N HN 0.274 nan 8.380 nan 0.000 0.482 63 R N 0.481 121.124 120.500 0.240 0.000 2.686 63 R HA 0.657 4.998 4.340 0.002 0.000 0.286 63 R C -1.236 175.107 176.300 0.072 0.000 0.969 63 R CA -0.602 55.581 56.100 0.137 0.000 0.898 63 R CB 2.073 32.550 30.300 0.295 0.000 1.183 63 R HN 0.472 nan 8.270 nan 0.000 0.456 64 C N 3.215 122.291 119.300 -0.375 0.000 2.811 64 C HA 0.642 5.103 4.460 0.002 0.000 0.352 64 C C -1.528 173.066 174.990 -0.660 0.000 1.098 64 C CA -0.621 58.218 59.018 -0.298 0.000 1.295 64 C CB 0.550 28.224 27.740 -0.110 0.000 1.758 64 C HN 0.876 nan 8.230 nan 0.000 0.488 65 Y N 2.480 122.811 120.300 0.050 0.000 2.790 65 Y HA 0.754 5.305 4.550 0.002 0.000 0.323 65 Y C -0.136 175.765 175.900 0.001 0.000 1.230 65 Y CA -0.722 57.399 58.100 0.035 0.000 1.121 65 Y CB 1.188 39.622 38.460 -0.043 0.000 1.328 65 Y HN 0.718 nan 8.280 nan 0.000 0.514 66 Q N -0.343 119.585 119.800 0.214 0.000 2.482 66 Q HA 0.770 5.111 4.340 0.002 0.000 0.286 66 Q C -1.520 174.544 176.000 0.106 0.000 1.007 66 Q CA -1.050 54.843 55.803 0.150 0.000 0.801 66 Q CB 2.889 31.765 28.738 0.230 0.000 1.455 66 Q HN 0.761 nan 8.270 nan 0.000 0.398 67 T N -3.547 111.058 114.554 0.085 0.000 2.778 67 T HA 0.527 4.878 4.350 0.002 0.000 0.293 67 T C -2.368 172.308 174.700 -0.039 0.000 1.144 67 T CA -1.684 60.425 62.100 0.016 0.000 1.010 67 T CB 1.417 70.283 68.868 -0.002 0.000 1.325 67 T HN 0.357 nan 8.240 nan 0.000 0.515 68 P HA 0.037 nan 4.420 nan 0.000 0.220 68 P C 1.134 178.311 177.300 -0.205 0.000 1.148 68 P CA 0.966 64.010 63.100 -0.094 0.000 0.803 68 P CB 0.084 31.718 31.700 -0.111 0.000 0.782 69 Q N -2.026 117.467 119.800 -0.511 0.000 2.376 69 Q HA 0.161 4.502 4.340 0.002 0.000 0.206 69 Q C 0.052 175.641 176.000 -0.684 0.000 0.921 69 Q CA 0.586 55.904 55.803 -0.809 0.000 0.911 69 Q CB -0.057 27.922 28.738 -1.265 0.000 1.032 69 Q HN 0.269 nan 8.270 nan 0.000 0.510 70 F N -0.161 119.739 119.950 -0.082 0.000 2.403 70 F HA 0.395 4.922 4.527 0.001 0.000 0.355 70 F C 1.171 176.974 175.800 0.005 0.000 1.119 70 F CA -0.983 56.992 58.000 -0.040 0.000 1.007 70 F CB 1.167 40.095 39.000 -0.119 0.000 1.194 70 F HN -0.145 nan 8.300 nan 0.000 0.443 71 R N 2.493 123.124 120.500 0.218 0.000 2.105 71 R HA -0.051 4.290 4.340 0.002 0.000 0.239 71 R C 0.022 176.384 176.300 0.103 0.000 1.135 71 R CA 1.471 57.671 56.100 0.167 0.000 0.967 71 R CB 0.221 30.613 30.300 0.154 0.000 0.861 71 R HN 0.635 nan 8.270 nan 0.000 0.442 72 K N 0.117 120.546 120.400 0.049 0.000 2.606 72 K HA 0.187 4.508 4.320 0.002 0.000 0.259 72 K C -1.697 174.897 176.600 -0.011 0.000 1.001 72 K CA -0.341 55.791 56.287 -0.259 0.000 0.881 72 K CB 1.273 33.430 32.500 -0.570 0.000 1.288 72 K HN -0.011 nan 8.250 nan 0.000 0.452 73 M N 4.788 124.308 119.600 -0.133 0.000 2.023 73 M HA 0.219 4.700 4.480 0.002 0.000 0.325 73 M C -0.961 175.387 176.300 0.080 0.000 0.963 73 M CA -0.599 54.562 55.300 -0.232 0.000 0.928 73 M CB 1.382 33.435 32.600 -0.911 0.000 1.429 73 M HN 0.504 nan 8.290 nan 0.000 0.404 74 H N 3.781 122.981 119.070 0.216 0.000 2.551 74 H HA 0.533 5.090 4.556 0.002 0.000 0.321 74 H C -1.890 173.698 175.328 0.433 0.000 1.028 74 H CA -0.936 55.276 56.048 0.274 0.000 1.215 74 H CB 1.528 31.418 29.762 0.214 0.000 1.414 74 H HN 0.572 nan 8.280 nan 0.000 0.480 75 L N 5.404 126.873 121.223 0.410 0.000 2.305 75 L HA 0.353 4.694 4.340 0.002 0.000 0.284 75 L C -0.843 176.049 176.870 0.036 0.000 1.013 75 L CA -0.275 54.670 54.840 0.174 0.000 0.819 75 L CB 1.572 43.738 42.059 0.179 0.000 1.227 75 L HN 0.764 nan 8.230 nan 0.000 0.417 76 E N 4.904 125.076 120.200 -0.046 0.000 2.248 76 E HA 0.616 4.968 4.350 0.002 0.000 0.267 76 E C -1.838 174.800 176.600 0.063 0.000 0.877 76 E CA -0.665 55.736 56.400 0.002 0.000 0.759 76 E CB 1.474 31.121 29.700 -0.088 0.000 1.182 76 E HN 0.706 nan 8.360 nan 0.000 0.418 77 L N 2.764 124.032 121.223 0.075 0.000 2.346 77 L HA 0.899 5.240 4.340 0.002 0.000 0.274 77 L C -0.542 176.363 176.870 0.057 0.000 1.007 77 L CA -0.847 54.033 54.840 0.067 0.000 0.818 77 L CB 1.901 44.001 42.059 0.068 0.000 1.284 77 L HN 0.664 nan 8.230 nan 0.000 0.424 78 A N 2.869 125.717 122.820 0.047 0.000 2.587 78 A HA 0.857 5.178 4.320 0.002 0.000 0.293 78 A C -1.391 176.207 177.584 0.023 0.000 1.087 78 A CA -0.722 51.332 52.037 0.028 0.000 0.692 78 A CB 2.131 21.149 19.000 0.031 0.000 1.291 78 A HN 0.672 nan 8.150 nan 0.000 0.407 79 K N 0.575 120.980 120.400 0.009 0.000 2.513 79 K HA 0.564 4.885 4.320 0.002 0.000 0.251 79 K C -1.655 174.938 176.600 -0.012 0.000 0.939 79 K CA -0.627 55.664 56.287 0.005 0.000 0.793 79 K CB 2.625 35.133 32.500 0.014 0.000 1.241 79 K HN 0.392 nan 8.250 nan 0.000 0.431 80 V N 3.020 122.925 119.914 -0.014 0.000 2.347 80 V HA 0.441 4.562 4.120 0.002 0.000 0.280 80 V C 0.911 176.988 176.094 -0.028 0.000 1.021 80 V CA 0.251 62.532 62.300 -0.031 0.000 0.847 80 V CB 0.456 32.263 31.823 -0.027 0.000 0.990 80 V HN 1.091 nan 8.190 nan 0.000 0.444 81 G N 5.825 114.602 108.800 -0.038 0.000 2.596 81 G HA2 -0.317 3.644 3.960 0.002 0.000 0.295 81 G HA3 -0.317 3.644 3.960 0.002 0.000 0.295 81 G C 0.715 175.605 174.900 -0.016 0.000 1.240 81 G CA 0.857 45.939 45.100 -0.030 0.000 0.985 81 G HN 0.663 nan 8.290 nan 0.000 0.555 82 K N 0.616 121.009 120.400 -0.012 0.000 2.323 82 K HA 0.272 4.593 4.320 0.002 0.000 0.197 82 K C 2.198 178.796 176.600 -0.004 0.000 1.043 82 K CA 0.777 57.060 56.287 -0.006 0.000 0.997 82 K CB 0.282 32.779 32.500 -0.006 0.000 0.807 82 K HN 0.593 nan 8.250 nan 0.000 0.497 83 G N 0.909 109.705 108.800 -0.007 0.000 3.502 83 G HA2 0.238 4.199 3.960 0.002 0.000 0.267 83 G HA3 0.238 4.199 3.960 0.002 0.000 0.267 83 G C -0.615 174.283 174.900 -0.004 0.000 1.090 83 G CA -0.068 45.029 45.100 -0.006 0.000 0.795 83 G HN 0.016 nan 8.290 nan 0.000 0.535 84 L N 0.548 121.770 121.223 -0.002 0.000 2.580 84 L HA 0.535 4.876 4.340 0.002 0.000 0.266 84 L C -2.194 174.680 176.870 0.006 0.000 0.955 84 L CA -0.667 54.175 54.840 0.002 0.000 0.886 84 L CB 2.334 44.394 42.059 0.002 0.000 1.263 84 L HN -0.164 nan 8.230 nan 0.000 0.406 85 D N 5.461 125.866 120.400 0.009 0.000 2.248 85 D HA 0.698 5.340 4.640 0.002 0.000 0.246 85 D C -0.657 175.655 176.300 0.020 0.000 1.027 85 D CA 0.194 54.203 54.000 0.014 0.000 0.853 85 D CB 2.529 43.335 40.800 0.010 0.000 1.243 85 D HN 0.404 nan 8.370 nan 0.000 0.462 86 I N 1.403 121.992 120.570 0.032 0.000 2.619 86 I HA 0.350 4.521 4.170 0.002 0.000 0.292 86 I C -0.997 175.155 176.117 0.057 0.000 1.100 86 I CA -0.912 60.416 61.300 0.047 0.000 1.043 86 I CB 2.656 40.693 38.000 0.062 0.000 1.239 86 I HN 0.049 nan 8.210 nan 0.000 0.420 87 L N 5.710 126.971 121.223 0.062 0.000 2.341 87 L HA 0.581 4.922 4.340 0.002 0.000 0.278 87 L C -1.222 175.716 176.870 0.114 0.000 1.005 87 L CA -0.354 54.529 54.840 0.072 0.000 0.818 87 L CB 1.452 43.538 42.059 0.045 0.000 1.259 87 L HN 0.684 nan 8.230 nan 0.000 0.418 88 H N 4.385 123.457 119.070 0.004 0.000 2.589 88 H HA 0.574 5.131 4.556 0.002 0.000 0.351 88 H C -1.627 173.682 175.328 -0.032 0.000 1.074 88 H CA -0.519 55.528 56.048 -0.001 0.000 1.203 88 H CB 1.720 31.472 29.762 -0.016 0.000 1.558 88 H HN 0.795 nan 8.280 nan 0.000 0.522 89 C N 6.075 125.115 119.300 -0.432 0.000 2.608 89 C HA 0.749 5.210 4.460 0.002 0.000 0.325 89 C C -1.645 173.189 174.990 -0.260 0.000 1.147 89 C CA -0.272 58.628 59.018 -0.197 0.000 1.359 89 C CB 0.202 27.999 27.740 0.095 0.000 1.912 89 C HN 0.708 nan 8.230 nan 0.000 0.466 90 V N 6.850 126.703 119.914 -0.100 0.000 2.760 90 V HA 0.534 4.655 4.120 0.002 0.000 0.309 90 V C -0.376 175.689 176.094 -0.047 0.000 1.077 90 V CA -0.406 61.785 62.300 -0.181 0.000 0.910 90 V CB 1.979 33.483 31.823 -0.531 0.000 1.008 90 V HN 0.912 nan 8.190 nan 0.000 0.424 91 M N 4.836 124.433 119.600 -0.006 0.000 2.066 91 M HA 0.533 5.014 4.480 0.002 0.000 0.340 91 M C -1.277 174.968 176.300 -0.091 0.000 1.053 91 M CA -0.047 55.234 55.300 -0.032 0.000 0.983 91 M CB 0.887 33.437 32.600 -0.084 0.000 1.520 91 M HN 0.451 nan 8.290 nan 0.000 0.428 92 F N 5.303 125.308 119.950 0.091 0.000 2.424 92 F HA 0.388 4.916 4.527 0.002 0.000 0.356 92 F C -1.760 174.147 175.800 0.179 0.000 1.110 92 F CA -1.862 56.193 58.000 0.091 0.000 1.161 92 F CB 0.457 39.482 39.000 0.041 0.000 1.115 92 F HN 0.318 nan 8.300 nan 0.000 0.507 93 P HA 0.036 nan 4.420 nan 0.000 0.277 93 P C -0.626 176.797 177.300 0.206 0.000 1.240 93 P CA -0.378 62.906 63.100 0.306 0.000 0.798 93 P CB 0.883 32.717 31.700 0.223 0.000 0.979 94 E N 3.056 123.341 120.200 0.142 0.000 2.299 94 E HA 0.077 4.428 4.350 0.002 0.000 0.272 94 E C -1.585 175.073 176.600 0.096 0.000 1.043 94 E CA -1.538 54.938 56.400 0.127 0.000 0.895 94 E CB 0.162 29.959 29.700 0.162 0.000 1.011 94 E HN 0.297 nan 8.360 nan 0.000 0.432 95 P HA -0.161 nan 4.420 nan 0.000 0.218 95 P C 1.484 178.767 177.300 -0.029 0.000 1.148 95 P CA 0.481 63.613 63.100 0.053 0.000 0.822 95 P CB 0.214 31.967 31.700 0.088 0.000 0.784 96 L N -1.617 119.556 121.223 -0.082 0.000 2.137 96 L HA -0.201 4.140 4.340 0.002 0.000 0.213 96 L C 1.667 178.298 176.870 -0.398 0.000 1.085 96 L CA 1.991 56.676 54.840 -0.258 0.000 0.760 96 L CB -1.116 40.708 42.059 -0.393 0.000 0.893 96 L HN 0.021 nan 8.230 nan 0.000 0.434 97 Y N -0.743 119.480 120.300 -0.129 0.000 2.462 97 Y HA 0.382 4.933 4.550 0.001 0.000 0.261 97 Y C 1.845 177.601 175.900 -0.241 0.000 1.146 97 Y CA 0.231 58.233 58.100 -0.163 0.000 1.283 97 Y CB -0.124 38.225 38.460 -0.184 0.000 1.090 97 Y HN 0.195 nan 8.280 nan 0.000 0.526 98 G N 1.076 109.696 108.800 -0.301 0.000 2.179 98 G HA2 -0.302 3.660 3.960 0.002 0.000 0.257 98 G HA3 -0.302 3.660 3.960 0.002 0.000 0.257 98 G C 0.032 174.701 174.900 -0.385 0.000 1.010 98 G CA 0.146 44.732 45.100 -0.856 0.000 0.736 98 G HN 0.273 nan 8.290 nan 0.000 0.513 99 L N 1.138 122.298 121.223 -0.104 0.000 2.436 99 L HA 0.413 4.754 4.340 0.002 0.000 0.265 99 L C -0.898 175.994 176.870 0.036 0.000 1.168 99 L CA -2.086 52.784 54.840 0.050 0.000 0.815 99 L CB 0.539 42.703 42.059 0.175 0.000 1.109 99 L HN 0.003 nan 8.230 nan 0.000 0.462 100 P HA 0.148 nan 4.420 nan 0.000 0.277 100 P C -1.053 176.224 177.300 -0.038 0.000 1.276 100 P CA -0.440 62.580 63.100 -0.133 0.000 0.788 100 P CB 0.657 32.118 31.700 -0.399 0.000 1.114 101 L N 0.422 121.540 121.223 -0.175 0.000 2.257 101 L HA 0.362 4.703 4.340 0.002 0.000 0.290 101 L C 0.526 177.254 176.870 -0.237 0.000 1.044 101 L CA -0.580 54.107 54.840 -0.255 0.000 0.810 101 L CB -0.181 41.476 42.059 -0.669 0.000 1.193 101 L HN 0.251 nan 8.230 nan 0.000 0.425 102 F N 2.830 122.597 119.950 -0.304 0.000 2.456 102 F HA 0.654 5.182 4.527 0.002 0.000 0.358 102 F C 0.649 176.382 175.800 -0.111 0.000 1.095 102 F CA -0.049 57.804 58.000 -0.246 0.000 1.216 102 F CB 0.768 39.630 39.000 -0.231 0.000 1.125 102 F HN 0.413 nan 8.300 nan 0.000 0.549 103 G N 4.119 112.340 108.800 -0.965 0.000 2.659 103 G HA2 0.558 4.519 3.960 0.002 0.000 0.296 103 G HA3 0.558 4.519 3.960 0.002 0.000 0.296 103 G C -2.262 172.179 174.900 -0.766 0.000 1.369 103 G CA -0.740 43.976 45.100 -0.641 0.000 0.937 103 G HN 0.964 nan 8.290 nan 0.000 0.485 104 C N 1.047 120.085 119.300 -0.437 0.000 2.985 104 C HA 0.849 5.310 4.460 0.002 0.000 0.314 104 C C -1.095 173.844 174.990 -0.085 0.000 1.215 104 C CA -0.786 58.114 59.018 -0.196 0.000 1.414 104 C CB 1.167 28.876 27.740 -0.051 0.000 1.842 104 C HN 0.869 nan 8.230 nan 0.000 0.477 105 N N 4.445 123.141 118.700 -0.007 0.000 2.425 105 N HA 0.566 5.307 4.740 0.002 0.000 0.289 105 N C -1.686 173.831 175.510 0.012 0.000 1.074 105 N CA -0.429 52.636 53.050 0.027 0.000 0.905 105 N CB 1.312 39.828 38.487 0.050 0.000 1.586 105 N HN 0.636 nan 8.380 nan 0.000 0.490 106 I N 3.098 123.675 120.570 0.010 0.000 2.465 106 I HA 0.438 4.609 4.170 0.002 0.000 0.291 106 I C -0.245 175.866 176.117 -0.009 0.000 1.014 106 I CA -0.818 60.455 61.300 -0.044 0.000 1.093 106 I CB 1.619 39.583 38.000 -0.061 0.000 1.267 106 I HN 0.171 nan 8.210 nan 0.000 0.431 107 V N 4.779 124.682 119.914 -0.019 0.000 2.487 107 V HA 0.856 4.977 4.120 0.002 0.000 0.298 107 V C 0.066 176.150 176.094 -0.017 0.000 1.028 107 V CA -0.503 61.800 62.300 0.004 0.000 0.860 107 V CB 1.728 33.569 31.823 0.030 0.000 0.991 107 V HN 0.927 nan 8.190 nan 0.000 0.427 108 A N 3.234 126.047 122.820 -0.011 0.000 2.498 108 A HA 1.025 5.346 4.320 0.002 0.000 0.298 108 A C -0.068 177.511 177.584 -0.009 0.000 1.075 108 A CA -0.030 51.996 52.037 -0.019 0.000 0.714 108 A CB 2.130 21.115 19.000 -0.025 0.000 1.299 108 A HN 1.135 nan 8.150 nan 0.000 0.407 109 G N -0.458 108.335 108.800 -0.011 0.000 3.105 109 G HA2 0.608 4.569 3.960 0.002 0.000 0.277 109 G HA3 0.608 4.569 3.960 0.002 0.000 0.277 109 G C -2.276 172.619 174.900 -0.009 0.000 1.375 109 G CA -1.216 43.880 45.100 -0.007 0.000 0.962 109 G HN 0.336 nan 8.290 nan 0.000 0.541 110 P HA -0.056 nan 4.420 nan 0.000 0.217 110 P C 1.784 179.078 177.300 -0.009 0.000 1.151 110 P CA 1.812 64.908 63.100 -0.007 0.000 0.849 110 P CB 0.131 31.828 31.700 -0.006 0.000 0.787 111 G N -2.116 106.677 108.800 -0.011 0.000 2.920 111 G HA2 0.375 4.337 3.960 0.002 0.000 0.208 111 G HA3 0.375 4.337 3.960 0.002 0.000 0.208 111 G C 0.679 175.569 174.900 -0.017 0.000 1.159 111 G CA 0.447 45.540 45.100 -0.013 0.000 0.784 111 G HN 0.614 nan 8.290 nan 0.000 0.535 112 G N -1.403 107.385 108.800 -0.019 0.000 2.466 112 G HA2 -0.011 3.950 3.960 0.002 0.000 0.316 112 G HA3 -0.011 3.950 3.960 0.002 0.000 0.316 112 G C -0.584 174.294 174.900 -0.036 0.000 1.270 112 G CA -0.482 44.602 45.100 -0.026 0.000 0.982 112 G HN 0.655 nan 8.290 nan 0.000 0.506 113 V N 1.575 121.458 119.914 -0.053 0.000 2.508 113 V HA 0.419 4.540 4.120 0.002 0.000 0.281 113 V C 1.737 177.787 176.094 -0.074 0.000 1.041 113 V CA 1.072 63.327 62.300 -0.075 0.000 1.016 113 V CB 1.012 32.763 31.823 -0.120 0.000 0.984 113 V HN 1.564 nan 8.190 nan 0.000 0.478 114 S N 3.401 119.069 115.700 -0.054 0.000 2.475 114 S HA 0.424 4.895 4.470 0.002 0.000 0.224 114 S C 0.672 175.249 174.600 -0.039 0.000 1.042 114 S CA 0.375 58.551 58.200 -0.041 0.000 0.935 114 S CB 0.389 63.583 63.200 -0.011 0.000 0.801 114 S HN 1.113 nan 8.310 nan 0.000 0.509 115 A N 0.456 123.258 122.820 -0.031 0.000 2.427 115 A HA 0.860 5.181 4.320 0.002 0.000 0.298 115 A C -0.805 176.723 177.584 -0.094 0.000 1.036 115 A CA -0.326 51.727 52.037 0.028 0.000 0.701 115 A CB 1.569 20.665 19.000 0.160 0.000 1.250 115 A HN 1.003 nan 8.150 nan 0.000 0.412 116 A N 2.216 124.932 122.820 -0.173 0.000 2.357 116 A HA 0.762 5.083 4.320 0.002 0.000 0.295 116 A C -1.126 176.382 177.584 -0.127 0.000 1.121 116 A CA -0.240 51.514 52.037 -0.472 0.000 0.742 116 A CB 0.382 18.603 19.000 -1.298 0.000 1.181 116 A HN 0.772 nan 8.150 nan 0.000 0.454 117 I N 1.429 122.029 120.570 0.050 0.000 2.545 117 I HA 0.780 4.951 4.170 0.002 0.000 0.292 117 I C 0.211 176.425 176.117 0.163 0.000 1.040 117 I CA -0.208 61.133 61.300 0.069 0.000 1.068 117 I CB 2.333 40.169 38.000 -0.273 0.000 1.251 117 I HN 0.821 nan 8.210 nan 0.000 0.424 118 A N 3.434 126.305 122.820 0.085 0.000 2.547 118 A HA 0.846 5.167 4.320 0.002 0.000 0.297 118 A C -1.763 175.855 177.584 0.057 0.000 1.056 118 A CA -0.386 51.647 52.037 -0.008 0.000 0.688 118 A CB 1.845 20.794 19.000 -0.085 0.000 1.282 118 A HN 0.629 nan 8.150 nan 0.000 0.400 119 D N 0.047 120.420 120.400 -0.045 0.000 2.622 119 D HA 0.539 5.180 4.640 0.002 0.000 0.255 119 D C -1.686 174.494 176.300 -0.200 0.000 1.246 119 D CA -0.296 53.682 54.000 -0.038 0.000 0.795 119 D CB 1.350 42.164 40.800 0.024 0.000 1.369 119 D HN 0.409 nan 8.370 nan 0.000 0.425 120 L N 1.941 122.984 121.223 -0.300 0.000 2.295 120 L HA 0.507 4.848 4.340 0.002 0.000 0.281 120 L C -0.353 176.434 176.870 -0.138 0.000 1.018 120 L CA -0.469 54.210 54.840 -0.270 0.000 0.841 120 L CB 1.485 43.323 42.059 -0.369 0.000 1.218 120 L HN 0.197 nan 8.230 nan 0.000 0.424 121 S N 4.548 120.200 115.700 -0.080 0.000 2.541 121 S HA 0.513 4.985 4.470 0.002 0.000 0.283 121 S C -2.359 172.216 174.600 -0.041 0.000 1.196 121 S CA -1.215 57.005 58.200 0.033 0.000 1.062 121 S CB 1.370 64.681 63.200 0.185 0.000 1.009 121 S HN 0.345 nan 8.310 nan 0.000 0.502 122 P HA 0.204 nan 4.420 nan 0.000 0.274 122 P C 0.323 177.647 177.300 0.039 0.000 1.237 122 P CA -0.250 62.857 63.100 0.011 0.000 0.793 122 P CB 0.626 32.347 31.700 0.035 0.000 0.977 123 T N -3.294 111.303 114.554 0.072 0.000 2.986 123 T HA 0.121 4.472 4.350 0.002 0.000 0.264 123 T C 0.664 175.375 174.700 0.018 0.000 0.964 123 T CA -0.034 62.136 62.100 0.116 0.000 0.895 123 T CB -0.187 68.830 68.868 0.247 0.000 1.163 123 T HN 0.291 nan 8.240 nan 0.000 0.517 124 Q N 1.988 121.777 119.800 -0.017 0.000 2.421 124 Q HA 0.310 4.651 4.340 0.002 0.000 0.255 124 Q C 1.441 177.380 176.000 -0.101 0.000 1.013 124 Q CA 0.173 55.889 55.803 -0.144 0.000 0.895 124 Q CB 1.132 29.843 28.738 -0.045 0.000 1.271 124 Q HN 0.496 nan 8.270 nan 0.000 0.460 125 S N 0.588 116.212 115.700 -0.127 0.000 2.423 125 S HA -0.156 4.316 4.470 0.002 0.000 0.231 125 S C 1.038 175.601 174.600 -0.062 0.000 1.014 125 S CA 1.402 59.547 58.200 -0.090 0.000 0.965 125 S CB -0.098 63.048 63.200 -0.089 0.000 0.785 125 S HN 0.804 nan 8.310 nan 0.000 0.495 126 D N 1.064 121.437 120.400 -0.045 0.000 2.363 126 D HA -0.028 4.613 4.640 0.002 0.000 0.226 126 D C 0.726 177.019 176.300 -0.012 0.000 1.020 126 D CA 0.013 53.998 54.000 -0.024 0.000 0.892 126 D CB -0.793 40.001 40.800 -0.011 0.000 0.900 126 D HN 0.525 nan 8.370 nan 0.000 0.531 127 R N -1.303 119.189 120.500 -0.013 0.000 3.875 127 R HA -0.144 4.198 4.340 0.002 0.000 0.321 127 R C -0.543 175.771 176.300 0.025 0.000 1.196 127 R CA 0.761 56.865 56.100 0.006 0.000 0.868 127 R CB -1.760 28.541 30.300 0.002 0.000 1.333 127 R HN 0.335 nan 8.270 nan 0.000 0.522 128 Q N 0.562 120.379 119.800 0.029 0.000 2.306 128 Q HA 0.444 4.785 4.340 0.002 0.000 0.265 128 Q C 0.458 176.491 176.000 0.055 0.000 1.022 128 Q CA -0.787 55.046 55.803 0.050 0.000 0.853 128 Q CB 1.459 30.229 28.738 0.053 0.000 1.327 128 Q HN 0.155 nan 8.270 nan 0.000 0.449 129 L N 2.476 123.741 121.223 0.069 0.000 2.473 129 L HA 0.193 4.534 4.340 0.002 0.000 0.268 129 L C -1.915 175.008 176.870 0.087 0.000 1.215 129 L CA -1.557 53.304 54.840 0.035 0.000 0.823 129 L CB -0.116 41.970 42.059 0.046 0.000 1.099 129 L HN 0.260 nan 8.230 nan 0.000 0.483 130 P HA -0.017 nan 4.420 nan 0.000 0.269 130 P C 0.014 177.438 177.300 0.206 0.000 1.215 130 P CA -0.010 63.194 63.100 0.175 0.000 0.780 130 P CB 0.688 32.531 31.700 0.238 0.000 0.898 131 A N 3.105 126.017 122.820 0.153 0.000 1.917 131 A HA -0.243 4.078 4.320 0.002 0.000 0.219 131 A C 2.133 179.793 177.584 0.126 0.000 1.182 131 A CA 2.434 54.547 52.037 0.125 0.000 0.633 131 A CB -1.732 17.323 19.000 0.091 0.000 0.819 131 A HN 0.570 nan 8.150 nan 0.000 0.448 132 A N -1.677 121.222 122.820 0.132 0.000 1.930 132 A HA -0.039 4.282 4.320 0.002 0.000 0.217 132 A C 2.067 179.668 177.584 0.029 0.000 1.175 132 A CA 1.515 53.590 52.037 0.063 0.000 0.627 132 A CB -0.744 18.271 19.000 0.026 0.000 0.815 132 A HN 0.587 nan 8.150 nan 0.000 0.443 133 Y N 0.226 120.541 120.300 0.026 0.000 2.181 133 Y HA -0.232 4.318 4.550 0.001 0.000 0.288 133 Y C 2.797 178.650 175.900 -0.079 0.000 1.146 133 Y CA 1.897 59.984 58.100 -0.022 0.000 1.164 133 Y CB -0.468 37.981 38.460 -0.018 0.000 0.982 133 Y HN 0.400 nan 8.280 nan 0.000 0.515 134 Q N 0.094 119.988 119.800 0.155 0.000 2.096 134 Q HA -0.260 4.081 4.340 0.002 0.000 0.204 134 Q C 2.227 178.261 176.000 0.058 0.000 0.982 134 Q CA 1.774 57.647 55.803 0.118 0.000 0.850 134 Q CB -0.234 28.608 28.738 0.174 0.000 0.901 134 Q HN 0.428 nan 8.270 nan 0.000 0.422 135 K N 0.114 120.545 120.400 0.053 0.000 2.026 135 K HA -0.097 4.224 4.320 0.002 0.000 0.208 135 K C 2.323 178.920 176.600 -0.006 0.000 1.048 135 K CA 1.438 57.744 56.287 0.032 0.000 0.929 135 K CB 0.053 32.571 32.500 0.029 0.000 0.713 135 K HN -0.002 nan 8.250 nan 0.000 0.439 136 S N 1.048 116.724 115.700 -0.040 0.000 2.382 136 S HA -0.077 4.394 4.470 0.002 0.000 0.228 136 S C 1.818 176.374 174.600 -0.074 0.000 1.027 136 S CA 0.960 59.123 58.200 -0.061 0.000 0.991 136 S CB -0.143 62.998 63.200 -0.098 0.000 0.823 136 S HN 0.210 nan 8.310 nan 0.000 0.469 137 L N 0.972 122.096 121.223 -0.165 0.000 2.093 137 L HA -0.077 4.264 4.340 0.002 0.000 0.208 137 L C 2.751 179.540 176.870 -0.134 0.000 1.085 137 L CA 1.088 55.747 54.840 -0.302 0.000 0.755 137 L CB -0.623 40.861 42.059 -0.958 0.000 0.904 137 L HN 0.310 nan 8.230 nan 0.000 0.435 138 A N -0.408 122.397 122.820 -0.025 0.000 1.902 138 A HA -0.192 4.129 4.320 0.002 0.000 0.217 138 A C 2.124 179.762 177.584 0.090 0.000 1.181 138 A CA 1.355 53.480 52.037 0.146 0.000 0.623 138 A CB -0.363 18.733 19.000 0.160 0.000 0.818 138 A HN 0.336 nan 8.150 nan 0.000 0.443 139 E N 0.023 120.248 120.200 0.042 0.000 2.331 139 E HA -0.138 4.213 4.350 0.002 0.000 0.199 139 E C 1.775 178.393 176.600 0.032 0.000 1.008 139 E CA 0.672 57.089 56.400 0.029 0.000 0.843 139 E CB -0.321 29.384 29.700 0.007 0.000 0.761 139 E HN 0.716 nan 8.360 nan 0.000 0.507 140 L N -0.379 120.871 121.223 0.046 0.000 2.313 140 L HA 0.028 4.369 4.340 0.002 0.000 0.214 140 L C 1.249 178.152 176.870 0.055 0.000 1.119 140 L CA 0.540 55.410 54.840 0.050 0.000 0.809 140 L CB -0.516 41.592 42.059 0.081 0.000 0.933 140 L HN 0.119 nan 8.230 nan 0.000 0.449 141 G N -0.853 107.994 108.800 0.078 0.000 2.781 141 G HA2 -0.143 3.818 3.960 0.002 0.000 0.683 141 G HA3 -0.143 3.818 3.960 0.002 0.000 0.683 141 G C -0.350 174.605 174.900 0.091 0.000 1.390 141 G CA -0.334 44.808 45.100 0.070 0.000 0.850 141 G HN 0.382 nan 8.290 nan 0.000 0.557 142 Q N 1.295 121.135 119.800 0.067 0.000 2.307 142 Q HA 0.663 5.005 4.340 0.002 0.000 0.259 142 Q C -0.848 175.155 176.000 0.004 0.000 0.998 142 Q CA -0.675 55.167 55.803 0.066 0.000 0.923 142 Q CB 0.164 28.931 28.738 0.048 0.000 1.196 142 Q HN 1.028 nan 8.270 nan 0.000 0.416 143 P HA 0.552 nan 4.420 nan 0.000 0.278 143 P C -0.583 176.552 177.300 -0.275 0.000 1.238 143 P CA 0.039 63.030 63.100 -0.181 0.000 0.794 143 P CB 0.976 32.574 31.700 -0.170 0.000 0.955 144 E N 2.081 122.018 120.200 -0.437 0.000 2.175 144 E HA 0.599 4.950 4.350 0.002 0.000 0.278 144 E C -1.456 174.808 176.600 -0.560 0.000 0.969 144 E CA -0.629 55.581 56.400 -0.317 0.000 0.796 144 E CB 0.871 30.461 29.700 -0.183 0.000 1.104 144 E HN 0.501 nan 8.360 nan 0.000 0.395 145 F N 0.569 120.533 119.950 0.023 0.000 2.581 145 F HA 0.301 4.828 4.527 0.000 0.000 0.311 145 F C 1.308 177.108 175.800 -0.001 0.000 1.113 145 F CA -0.696 57.315 58.000 0.019 0.000 0.935 145 F CB 2.909 41.931 39.000 0.036 0.000 1.232 145 F HN 0.637 nan 8.300 nan 0.000 0.445 146 E N 0.750 121.066 120.200 0.192 0.000 2.152 146 E HA -0.090 4.261 4.350 0.002 0.000 0.192 146 E C -0.098 176.534 176.600 0.053 0.000 0.983 146 E CA 0.885 57.337 56.400 0.087 0.000 0.818 146 E CB 0.177 29.912 29.700 0.058 0.000 0.758 146 E HN 0.535 nan 8.360 nan 0.000 0.467 147 Q N 1.373 121.200 119.800 0.044 0.000 2.907 147 Q HA 0.166 4.507 4.340 0.002 0.000 0.262 147 Q C -0.839 175.111 176.000 -0.084 0.000 0.997 147 Q CA -0.329 55.455 55.803 -0.031 0.000 0.797 147 Q CB 1.177 29.881 28.738 -0.056 0.000 1.228 147 Q HN 0.055 nan 8.270 nan 0.000 0.466 148 Q N 1.312 121.074 119.800 -0.064 0.000 2.394 148 Q HA 0.307 4.648 4.340 0.002 0.000 0.248 148 Q C -0.130 175.717 176.000 -0.254 0.000 0.992 148 Q CA 0.346 56.078 55.803 -0.118 0.000 0.888 148 Q CB 1.240 29.957 28.738 -0.035 0.000 1.257 148 Q HN 0.370 nan 8.270 nan 0.000 0.462 149 R N 1.069 121.294 120.500 -0.459 0.000 2.670 149 R HA 0.344 4.685 4.340 0.002 0.000 0.289 149 R C -0.537 175.489 176.300 -0.457 0.000 0.965 149 R CA -0.857 54.811 56.100 -0.721 0.000 0.899 149 R CB 1.517 30.826 30.300 -1.653 0.000 1.173 149 R HN 0.408 nan 8.270 nan 0.000 0.456 150 E N 2.743 122.828 120.200 -0.192 0.000 2.283 150 E HA 0.193 4.544 4.350 0.002 0.000 0.278 150 E C 0.025 176.743 176.600 0.197 0.000 1.027 150 E CA -0.478 55.930 56.400 0.014 0.000 0.843 150 E CB 1.101 30.797 29.700 -0.006 0.000 1.062 150 E HN 0.359 nan 8.360 nan 0.000 0.401 151 L N 4.719 126.065 121.223 0.205 0.000 2.461 151 L HA 0.144 4.485 4.340 0.002 0.000 0.272 151 L C -1.589 175.239 176.870 -0.070 0.000 1.197 151 L CA -1.331 53.555 54.840 0.076 0.000 0.836 151 L CB -0.081 41.957 42.059 -0.034 0.000 1.105 151 L HN 0.279 nan 8.230 nan 0.000 0.477 152 P HA 0.190 nan 4.420 nan 0.000 0.275 152 P C -2.335 174.765 177.300 -0.333 0.000 1.266 152 P CA -1.466 61.481 63.100 -0.255 0.000 0.793 152 P CB 0.059 31.571 31.700 -0.313 0.000 1.074 153 P HA -0.110 nan 4.420 nan 0.000 0.216 153 P C 1.607 178.856 177.300 -0.085 0.000 1.150 153 P CA 1.479 64.530 63.100 -0.082 0.000 0.837 153 P CB -0.539 31.168 31.700 0.012 0.000 0.786 154 W N -0.597 120.674 121.300 -0.049 0.000 2.468 154 W HA 0.070 4.732 4.660 0.004 0.000 0.262 154 W C 1.252 177.659 176.519 -0.186 0.000 1.241 154 W CA 0.699 57.968 57.345 -0.126 0.000 1.232 154 W CB -2.004 27.360 29.460 -0.160 0.000 1.124 154 W HN -0.079 nan 8.180 nan 0.000 0.597 155 G N 2.191 110.577 108.800 -0.690 0.000 2.882 155 G HA2 -0.213 3.748 3.960 0.002 0.000 0.206 155 G HA3 -0.213 3.748 3.960 0.002 0.000 0.206 155 G C 1.246 176.011 174.900 -0.225 0.000 1.155 155 G CA 0.702 45.466 45.100 -0.560 0.000 0.800 155 G HN 0.477 nan 8.290 nan 0.000 0.524 156 E N 1.155 121.265 120.200 -0.151 0.000 2.267 156 E HA -0.254 4.097 4.350 0.002 0.000 0.197 156 E C 2.197 178.754 176.600 -0.071 0.000 0.998 156 E CA 1.286 57.652 56.400 -0.057 0.000 0.830 156 E CB -0.692 29.008 29.700 -0.001 0.000 0.751 156 E HN 0.637 nan 8.360 nan 0.000 0.491 157 I N -1.951 118.492 120.570 -0.211 0.000 2.567 157 I HA -0.034 4.137 4.170 0.002 0.000 0.257 157 I C 0.376 176.369 176.117 -0.207 0.000 1.184 157 I CA 0.367 61.535 61.300 -0.219 0.000 1.451 157 I CB -0.491 37.287 38.000 -0.370 0.000 1.089 157 I HN -0.137 nan 8.210 nan 0.000 0.441 158 F N 2.411 122.381 119.950 0.033 0.000 2.382 158 F HA 0.286 4.813 4.527 0.000 0.000 0.331 158 F C 1.510 177.326 175.800 0.026 0.000 1.121 158 F CA -0.663 57.357 58.000 0.033 0.000 1.183 158 F CB 0.837 39.822 39.000 -0.026 0.000 1.207 158 F HN 0.046 nan 8.300 nan 0.000 0.555 159 S N 0.625 116.468 115.700 0.238 0.000 2.617 159 S HA 0.061 4.532 4.470 0.002 0.000 0.259 159 S C 0.997 175.650 174.600 0.089 0.000 1.301 159 S CA -0.219 58.065 58.200 0.141 0.000 0.984 159 S CB 0.820 64.118 63.200 0.163 0.000 0.954 159 S HN 0.804 nan 8.310 nan 0.000 0.572 160 E N -0.298 119.885 120.200 -0.027 0.000 2.409 160 E HA -0.150 4.201 4.350 0.002 0.000 0.198 160 E C 0.654 177.096 176.600 -0.264 0.000 1.024 160 E CA 0.998 57.294 56.400 -0.173 0.000 0.861 160 E CB -0.592 28.929 29.700 -0.298 0.000 0.788 160 E HN 0.842 nan 8.360 nan 0.000 0.521 161 Y N 0.571 120.906 120.300 0.059 0.000 2.466 161 Y HA 0.139 4.693 4.550 0.005 0.000 0.272 161 Y C 1.115 177.100 175.900 0.142 0.000 1.169 161 Y CA -0.677 57.476 58.100 0.088 0.000 1.285 161 Y CB 0.072 38.532 38.460 0.000 0.000 1.078 161 Y HN 0.124 nan 8.280 nan 0.000 0.523 162 C N 2.773 122.188 119.300 0.191 0.000 2.596 162 C HA 0.163 4.624 4.460 0.002 0.000 0.414 162 C C 0.422 175.516 174.990 0.173 0.000 1.396 162 C CA -0.668 58.434 59.018 0.141 0.000 1.698 162 C CB -1.364 26.400 27.740 0.040 0.000 2.572 162 C HN 0.274 nan 8.230 nan 0.000 0.604 163 L N 6.702 128.037 121.223 0.188 0.000 2.307 163 L HA 0.558 4.899 4.340 0.002 0.000 0.282 163 L C -0.170 176.831 176.870 0.219 0.000 1.051 163 L CA -0.128 54.834 54.840 0.204 0.000 0.804 163 L CB 0.842 43.010 42.059 0.182 0.000 1.197 163 L HN 0.727 nan 8.230 nan 0.000 0.431 164 F N 6.149 126.085 119.950 -0.024 0.000 3.051 164 F HA 0.548 5.075 4.527 0.000 0.000 0.363 164 F C -0.825 174.908 175.800 -0.112 0.000 1.257 164 F CA -0.845 57.101 58.000 -0.090 0.000 1.126 164 F CB 0.925 39.850 39.000 -0.124 0.000 1.476 164 F HN 0.417 nan 8.300 nan 0.000 0.576 165 I N 1.988 122.511 120.570 -0.079 0.000 3.074 165 I HA 0.592 4.763 4.170 0.002 0.000 0.310 165 I C -1.611 174.344 176.117 -0.271 0.000 1.153 165 I CA -1.337 59.790 61.300 -0.288 0.000 0.993 165 I CB 2.366 40.121 38.000 -0.409 0.000 1.237 165 I HN 0.603 nan 8.210 nan 0.000 0.443 166 R N 3.441 123.795 120.500 -0.244 0.000 2.215 166 R HA 0.534 4.875 4.340 0.002 0.000 0.336 166 R C -2.634 173.569 176.300 -0.160 0.000 0.996 166 R CA -1.626 54.366 56.100 -0.181 0.000 0.847 166 R CB 1.030 31.248 30.300 -0.136 0.000 1.127 166 R HN 0.412 nan 8.270 nan 0.000 0.465 167 P HA -0.022 nan 4.420 nan 0.000 0.268 167 P C -0.036 177.240 177.300 -0.041 0.000 1.204 167 P CA 0.159 63.191 63.100 -0.113 0.000 0.768 167 P CB 1.276 32.894 31.700 -0.137 0.000 0.842 168 S N 1.629 117.339 115.700 0.017 0.000 2.524 168 S HA 0.078 4.549 4.470 0.002 0.000 0.216 168 S C 0.515 175.124 174.600 0.016 0.000 0.987 168 S CA 0.195 58.404 58.200 0.014 0.000 0.909 168 S CB -0.729 62.490 63.200 0.032 0.000 0.781 168 S HN 0.635 nan 8.310 nan 0.000 0.521 169 N N -1.496 117.220 118.700 0.026 0.000 3.356 169 N HA 0.240 4.981 4.740 0.002 0.000 0.246 169 N C 0.068 175.597 175.510 0.031 0.000 1.480 169 N CA -0.449 52.614 53.050 0.023 0.000 0.877 169 N CB 0.575 39.077 38.487 0.025 0.000 1.431 169 N HN -0.180 nan 8.380 nan 0.000 0.500 170 V N 0.008 119.937 119.914 0.025 0.000 2.427 170 V HA -0.180 3.941 4.120 0.002 0.000 0.248 170 V C 1.921 178.043 176.094 0.046 0.000 1.051 170 V CA 2.476 64.793 62.300 0.028 0.000 1.048 170 V CB -1.093 30.741 31.823 0.018 0.000 0.666 170 V HN 0.861 nan 8.190 nan 0.000 0.456 171 T N -0.345 114.237 114.554 0.046 0.000 2.720 171 T HA -0.230 4.121 4.350 0.002 0.000 0.268 171 T C 1.789 176.550 174.700 0.101 0.000 1.037 171 T CA 1.767 63.900 62.100 0.054 0.000 1.144 171 T CB -0.220 68.669 68.868 0.035 0.000 0.864 171 T HN 0.595 nan 8.240 nan 0.000 0.444 172 E N 0.702 120.985 120.200 0.139 0.000 2.107 172 E HA -0.108 4.243 4.350 0.002 0.000 0.191 172 E C 2.371 179.137 176.600 0.276 0.000 0.982 172 E CA 0.792 57.366 56.400 0.290 0.000 0.809 172 E CB -0.076 29.812 29.700 0.314 0.000 0.756 172 E HN 0.611 nan 8.360 nan 0.000 0.459 173 E N 1.024 121.301 120.200 0.128 0.000 2.058 173 E HA -0.224 4.127 4.350 0.002 0.000 0.194 173 E C 2.002 178.692 176.600 0.150 0.000 0.997 173 E CA 1.198 57.648 56.400 0.083 0.000 0.801 173 E CB -0.055 29.660 29.700 0.025 0.000 0.746 173 E HN 0.306 nan 8.360 nan 0.000 0.450 174 E N 0.348 120.621 120.200 0.122 0.000 2.106 174 E HA -0.173 4.178 4.350 0.002 0.000 0.192 174 E C 2.178 178.855 176.600 0.130 0.000 0.984 174 E CA 0.481 56.943 56.400 0.104 0.000 0.806 174 E CB -0.077 29.660 29.700 0.061 0.000 0.750 174 E HN 0.105 nan 8.360 nan 0.000 0.458 175 R N 0.378 120.983 120.500 0.174 0.000 2.081 175 R HA -0.170 4.171 4.340 0.002 0.000 0.235 175 R C 2.172 178.637 176.300 0.276 0.000 1.131 175 R CA 1.192 57.397 56.100 0.175 0.000 0.960 175 R CB -0.269 30.116 30.300 0.141 0.000 0.856 175 R HN 0.158 nan 8.270 nan 0.000 0.436 176 F N 0.669 120.768 119.950 0.248 0.000 2.102 176 F HA -0.169 4.359 4.527 0.001 0.000 0.298 176 F C 1.935 177.731 175.800 -0.006 0.000 1.105 176 F CA 1.501 59.571 58.000 0.116 0.000 1.239 176 F CB -0.358 38.595 39.000 -0.078 0.000 0.991 176 F HN -0.195 nan 8.300 nan 0.000 0.474 177 V N 0.360 120.432 119.914 0.264 0.000 2.407 177 V HA -0.314 3.807 4.120 0.002 0.000 0.248 177 V C 2.324 178.392 176.094 -0.043 0.000 1.055 177 V CA 2.095 64.462 62.300 0.113 0.000 1.049 177 V CB -0.845 31.053 31.823 0.125 0.000 0.662 177 V HN 0.400 nan 8.190 nan 0.000 0.455 178 Q N 0.569 120.353 119.800 -0.027 0.000 2.124 178 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 178 Q C 2.194 178.102 176.000 -0.154 0.000 0.977 178 Q CA 1.814 57.578 55.803 -0.065 0.000 0.850 178 Q CB -0.360 28.360 28.738 -0.029 0.000 0.901 178 Q HN 0.462 nan 8.270 nan 0.000 0.429 179 R N -0.702 119.652 120.500 -0.243 0.000 2.115 179 R HA -0.016 4.325 4.340 0.002 0.000 0.230 179 R C 1.900 177.752 176.300 -0.747 0.000 1.111 179 R CA 1.407 57.236 56.100 -0.451 0.000 0.976 179 R CB -0.705 29.333 30.300 -0.438 0.000 0.870 179 R HN 0.252 nan 8.270 nan 0.000 0.445 180 V N -0.352 119.184 119.914 -0.630 0.000 2.358 180 V HA -0.189 3.932 4.120 0.002 0.000 0.246 180 V C 2.287 178.294 176.094 -0.145 0.000 1.047 180 V CA 1.632 63.689 62.300 -0.404 0.000 1.035 180 V CB -0.401 31.294 31.823 -0.213 0.000 0.658 180 V HN 0.131 nan 8.190 nan 0.000 0.452 181 V N 0.395 120.227 119.914 -0.137 0.000 2.332 181 V HA -0.268 3.853 4.120 0.002 0.000 0.248 181 V C 2.303 178.373 176.094 -0.039 0.000 1.055 181 V CA 2.224 64.477 62.300 -0.079 0.000 1.038 181 V CB -0.699 31.083 31.823 -0.068 0.000 0.651 181 V HN 0.573 nan 8.190 nan 0.000 0.450 182 D N -0.307 120.058 120.400 -0.058 0.000 2.117 182 D HA -0.141 4.500 4.640 0.002 0.000 0.197 182 D C 2.052 178.461 176.300 0.181 0.000 0.987 182 D CA 1.171 55.185 54.000 0.024 0.000 0.829 182 D CB -0.299 40.503 40.800 0.003 0.000 0.961 182 D HN 0.351 nan 8.370 nan 0.000 0.460 183 F N 0.887 120.851 119.950 0.023 0.000 2.134 183 F HA -0.051 4.477 4.527 0.002 0.000 0.299 183 F C 2.457 178.302 175.800 0.074 0.000 1.097 183 F CA 0.359 58.409 58.000 0.083 0.000 1.264 183 F CB -1.086 38.022 39.000 0.181 0.000 1.001 183 F HN -0.032 nan 8.300 nan 0.000 0.479 184 L N -0.669 120.655 121.223 0.168 0.000 2.093 184 L HA -0.229 4.112 4.340 0.002 0.000 0.208 184 L C 2.518 179.440 176.870 0.087 0.000 1.085 184 L CA 1.247 56.084 54.840 -0.004 0.000 0.755 184 L CB -0.644 41.304 42.059 -0.185 0.000 0.904 184 L HN 0.178 nan 8.230 nan 0.000 0.435 185 Q N 0.406 120.252 119.800 0.076 0.000 2.046 185 Q HA -0.201 4.140 4.340 0.002 0.000 0.200 185 Q C 2.330 178.386 176.000 0.092 0.000 0.975 185 Q CA 1.582 57.424 55.803 0.064 0.000 0.836 185 Q CB -0.002 28.753 28.738 0.029 0.000 0.896 185 Q HN 0.485 nan 8.270 nan 0.000 0.428 186 I N -0.213 120.416 120.570 0.098 0.000 2.179 186 I HA -0.302 3.869 4.170 0.002 0.000 0.242 186 I C 2.363 178.527 176.117 0.080 0.000 1.088 186 I CA 1.411 62.737 61.300 0.043 0.000 1.357 186 I CB -0.331 37.675 38.000 0.010 0.000 1.051 186 I HN 0.342 nan 8.210 nan 0.000 0.409 187 H N 0.310 119.442 119.070 0.103 0.000 2.353 187 H HA -0.161 4.396 4.556 0.002 0.000 0.300 187 H C 2.323 177.783 175.328 0.219 0.000 1.090 187 H CA 1.736 57.930 56.048 0.242 0.000 1.327 187 H CB -0.326 29.596 29.762 0.267 0.000 1.383 187 H HN 0.333 nan 8.280 nan 0.000 0.508 188 C N -0.395 119.008 119.300 0.172 0.000 2.440 188 C HA -0.090 4.371 4.460 0.002 0.000 0.278 188 C C 2.633 177.653 174.990 0.051 0.000 1.295 188 C CA 1.297 60.379 59.018 0.106 0.000 1.738 188 C CB -1.076 26.727 27.740 0.106 0.000 1.987 188 C HN 0.720 nan 8.230 nan 0.000 0.492 189 H N 0.745 119.804 119.070 -0.017 0.000 2.321 189 H HA -0.110 4.447 4.556 0.001 0.000 0.300 189 H C 2.318 177.595 175.328 -0.084 0.000 1.087 189 H CA 1.705 57.721 56.048 -0.054 0.000 1.319 189 H CB -0.143 29.581 29.762 -0.064 0.000 1.379 189 H HN 0.319 nan 8.280 nan 0.000 0.501 190 Q N 0.108 119.828 119.800 -0.133 0.000 2.226 190 Q HA -0.127 4.214 4.340 0.002 0.000 0.204 190 Q C 2.547 178.448 176.000 -0.165 0.000 0.975 190 Q CA 1.379 57.071 55.803 -0.186 0.000 0.866 190 Q CB -0.483 28.102 28.738 -0.254 0.000 0.915 190 Q HN 0.681 nan 8.270 nan 0.000 0.440 191 S N 0.632 116.230 115.700 -0.169 0.000 2.442 191 S HA -0.107 4.364 4.470 0.002 0.000 0.236 191 S C 1.915 176.320 174.600 -0.326 0.000 1.007 191 S CA 1.078 59.100 58.200 -0.297 0.000 0.965 191 S CB -0.611 62.362 63.200 -0.378 0.000 0.773 191 S HN 0.571 nan 8.310 nan 0.000 0.504 192 I N -0.211 120.184 120.570 -0.292 0.000 3.226 192 I HA 0.200 4.371 4.170 0.002 0.000 0.277 192 I C 1.791 177.761 176.117 -0.245 0.000 1.243 192 I CA 0.437 61.576 61.300 -0.269 0.000 1.459 192 I CB -0.072 37.791 38.000 -0.229 0.000 1.093 192 I HN 0.284 nan 8.210 nan 0.000 0.453 193 V N -1.066 118.692 119.914 -0.260 0.000 3.660 193 V HA 0.517 4.639 4.120 0.002 0.000 0.276 193 V C 1.305 177.349 176.094 -0.083 0.000 1.317 193 V CA -0.078 62.121 62.300 -0.168 0.000 1.097 193 V CB -0.939 30.775 31.823 -0.181 0.000 0.863 193 V HN 0.272 nan 8.190 nan 0.000 0.438 194 A N 2.509 125.280 122.820 -0.082 0.000 2.488 194 A HA 0.454 4.775 4.320 0.002 0.000 0.249 194 A C 0.517 178.179 177.584 0.130 0.000 1.083 194 A CA -0.161 51.891 52.037 0.026 0.000 0.768 194 A CB -0.110 18.906 19.000 0.027 0.000 1.017 194 A HN 0.756 nan 8.150 nan 0.000 0.496 195 E N 2.786 123.058 120.200 0.120 0.000 2.214 195 E HA 0.488 4.839 4.350 0.002 0.000 0.274 195 E C -2.821 173.794 176.600 0.024 0.000 0.977 195 E CA -2.341 54.119 56.400 0.101 0.000 0.827 195 E CB 0.401 30.121 29.700 0.033 0.000 1.130 195 E HN 0.333 nan 8.360 nan 0.000 0.394 196 P HA 0.026 nan 4.420 nan 0.000 0.265 196 P C -0.537 176.650 177.300 -0.189 0.000 1.193 196 P CA 0.280 63.153 63.100 -0.379 0.000 0.765 196 P CB 0.422 31.923 31.700 -0.331 0.000 0.823 197 L N 1.241 122.352 121.223 -0.187 0.000 2.448 197 L HA 0.403 4.744 4.340 0.002 0.000 0.258 197 L C 1.238 178.072 176.870 -0.060 0.000 1.104 197 L CA -0.783 54.011 54.840 -0.077 0.000 0.800 197 L CB 0.597 42.640 42.059 -0.027 0.000 1.241 197 L HN 0.401 nan 8.230 nan 0.000 0.472 198 S N -0.993 114.695 115.700 -0.021 0.000 2.596 198 S HA 0.049 4.520 4.470 0.002 0.000 0.260 198 S C 0.765 175.356 174.600 -0.015 0.000 1.336 198 S CA -0.378 57.811 58.200 -0.018 0.000 0.993 198 S CB 0.708 63.905 63.200 -0.004 0.000 0.923 198 S HN 0.660 nan 8.310 nan 0.000 0.567 199 E N 1.027 121.217 120.200 -0.017 0.000 2.110 199 E HA -0.142 4.209 4.350 0.002 0.000 0.193 199 E C 2.347 178.946 176.600 -0.002 0.000 0.988 199 E CA 1.279 57.672 56.400 -0.013 0.000 0.804 199 E CB -0.483 29.208 29.700 -0.014 0.000 0.745 199 E HN 0.807 nan 8.360 nan 0.000 0.458 200 A N 1.247 124.066 122.820 -0.002 0.000 1.898 200 A HA -0.229 4.092 4.320 0.002 0.000 0.216 200 A C 2.056 179.641 177.584 0.002 0.000 1.181 200 A CA 1.295 53.330 52.037 -0.003 0.000 0.620 200 A CB -0.366 18.630 19.000 -0.007 0.000 0.819 200 A HN 0.156 nan 8.150 nan 0.000 0.442 201 Q N -0.913 118.900 119.800 0.021 0.000 2.079 201 Q HA -0.110 4.231 4.340 0.002 0.000 0.200 201 Q C 2.179 178.259 176.000 0.134 0.000 0.974 201 Q CA 1.875 57.714 55.803 0.061 0.000 0.840 201 Q CB -0.381 28.417 28.738 0.101 0.000 0.898 201 Q HN 0.652 nan 8.270 nan 0.000 0.430 202 T N 1.570 116.180 114.554 0.094 0.000 2.720 202 T HA -0.172 4.179 4.350 0.002 0.000 0.268 202 T C 1.718 176.468 174.700 0.083 0.000 1.037 202 T CA 1.181 63.335 62.100 0.090 0.000 1.144 202 T CB -0.284 68.591 68.868 0.011 0.000 0.864 202 T HN 0.139 nan 8.240 nan 0.000 0.444 203 L N 1.413 122.660 121.223 0.038 0.000 2.046 203 L HA -0.021 4.320 4.340 0.002 0.000 0.208 203 L C 2.453 179.328 176.870 0.008 0.000 1.077 203 L CA 1.970 56.823 54.840 0.022 0.000 0.747 203 L CB -0.770 41.292 42.059 0.004 0.000 0.896 203 L HN 0.303 nan 8.230 nan 0.000 0.432 204 E N -1.427 118.754 120.200 -0.032 0.000 2.070 204 E HA -0.298 4.053 4.350 0.002 0.000 0.197 204 E C 2.126 178.648 176.600 -0.129 0.000 1.004 204 E CA 1.638 57.971 56.400 -0.112 0.000 0.805 204 E CB -0.227 29.352 29.700 -0.202 0.000 0.744 204 E HN 0.663 nan 8.360 nan 0.000 0.451 205 H N -0.120 118.960 119.070 0.016 0.000 2.389 205 H HA -0.067 4.491 4.556 0.002 0.000 0.299 205 H C 2.339 177.692 175.328 0.043 0.000 1.081 205 H CA 1.497 57.562 56.048 0.028 0.000 1.345 205 H CB -0.170 29.608 29.762 0.027 0.000 1.393 205 H HN 0.194 nan 8.280 nan 0.000 0.520 206 R N 1.195 121.783 120.500 0.147 0.000 2.083 206 R HA -0.166 4.175 4.340 0.002 0.000 0.237 206 R C 2.221 178.577 176.300 0.093 0.000 1.137 206 R CA 1.664 57.829 56.100 0.107 0.000 0.951 206 R CB 0.058 30.402 30.300 0.073 0.000 0.851 206 R HN 0.406 nan 8.270 nan 0.000 0.434 207 Q N -0.999 118.838 119.800 0.062 0.000 2.096 207 Q HA -0.111 4.230 4.340 0.002 0.000 0.204 207 Q C 2.104 178.160 176.000 0.092 0.000 0.982 207 Q CA 1.491 57.328 55.803 0.057 0.000 0.850 207 Q CB -0.222 28.523 28.738 0.012 0.000 0.901 207 Q HN 0.560 nan 8.270 nan 0.000 0.422 208 G N 0.773 109.622 108.800 0.081 0.000 2.422 208 G HA2 -0.319 3.642 3.960 0.002 0.000 0.218 208 G HA3 -0.319 3.642 3.960 0.002 0.000 0.218 208 G C 1.288 176.303 174.900 0.191 0.000 1.146 208 G CA 0.796 45.968 45.100 0.120 0.000 0.769 208 G HN 0.332 nan 8.290 nan 0.000 0.547 209 Q N -0.210 119.694 119.800 0.173 0.000 2.123 209 Q HA 0.020 4.361 4.340 0.002 0.000 0.199 209 Q C 2.475 178.624 176.000 0.249 0.000 0.966 209 Q CA 0.797 56.724 55.803 0.207 0.000 0.845 209 Q CB -0.198 28.655 28.738 0.191 0.000 0.907 209 Q HN 0.537 nan 8.270 nan 0.000 0.439 210 I N 0.111 120.792 120.570 0.186 0.000 2.226 210 I HA -0.292 3.879 4.170 0.002 0.000 0.245 210 I C 2.366 178.583 176.117 0.166 0.000 1.100 210 I CA 1.563 62.955 61.300 0.154 0.000 1.374 210 I CB -0.337 37.728 38.000 0.108 0.000 1.057 210 I HN 0.377 nan 8.210 nan 0.000 0.413 211 H N 0.053 119.179 119.070 0.093 0.000 2.353 211 H HA -0.286 4.271 4.556 0.002 0.000 0.300 211 H C 2.149 177.523 175.328 0.077 0.000 1.090 211 H CA 1.996 58.081 56.048 0.063 0.000 1.327 211 H CB -0.374 29.415 29.762 0.045 0.000 1.383 211 H HN 0.386 nan 8.280 nan 0.000 0.508 212 Y N 0.091 120.371 120.300 -0.034 0.000 2.128 212 Y HA -0.319 4.231 4.550 0.000 0.000 0.284 212 Y C 2.553 178.368 175.900 -0.143 0.000 1.154 212 Y CA 1.983 60.017 58.100 -0.109 0.000 1.149 212 Y CB -0.837 37.640 38.460 0.029 0.000 0.976 212 Y HN 0.360 nan 8.280 nan 0.000 0.505 213 C N 0.409 119.825 119.300 0.194 0.000 2.446 213 C HA -0.194 4.267 4.460 0.002 0.000 0.277 213 C C 2.599 177.498 174.990 -0.152 0.000 1.275 213 C CA 1.412 60.493 59.018 0.106 0.000 1.727 213 C CB -1.172 26.739 27.740 0.285 0.000 2.010 213 C HN 0.637 nan 8.230 nan 0.000 0.486 214 Q N -0.089 119.628 119.800 -0.138 0.000 2.124 214 Q HA -0.189 4.152 4.340 0.002 0.000 0.202 214 Q C 2.447 178.260 176.000 -0.313 0.000 0.977 214 Q CA 1.203 56.899 55.803 -0.177 0.000 0.850 214 Q CB -0.156 28.516 28.738 -0.110 0.000 0.901 214 Q HN 0.675 nan 8.270 nan 0.000 0.429 215 Q N 0.193 119.733 119.800 -0.434 0.000 2.083 215 Q HA -0.113 4.229 4.340 0.002 0.000 0.198 215 Q C 2.073 177.677 176.000 -0.659 0.000 0.969 215 Q CA 0.959 56.504 55.803 -0.431 0.000 0.838 215 Q CB -0.063 28.430 28.738 -0.409 0.000 0.900 215 Q HN 0.442 nan 8.270 nan 0.000 0.436 216 Q N 0.689 119.959 119.800 -0.884 0.000 2.181 216 Q HA -0.160 4.182 4.340 0.002 0.000 0.205 216 Q C 1.824 177.128 176.000 -1.160 0.000 0.980 216 Q CA 1.083 56.063 55.803 -1.371 0.000 0.862 216 Q CB -0.065 27.411 28.738 -2.103 0.000 0.905 216 Q HN 0.531 nan 8.270 nan 0.000 0.429 217 Q N 0.144 119.510 119.800 -0.723 0.000 2.437 217 Q HA -0.074 4.267 4.340 0.002 0.000 0.210 217 Q C 1.279 177.035 176.000 -0.407 0.000 0.972 217 Q CA 0.599 56.168 55.803 -0.390 0.000 0.903 217 Q CB 0.117 28.736 28.738 -0.198 0.000 0.967 217 Q HN 0.254 nan 8.270 nan 0.000 0.486 218 K N 0.599 120.647 120.400 -0.587 0.000 2.487 218 K HA -0.002 4.319 4.320 0.002 0.000 0.192 218 K C 0.241 176.470 176.600 -0.620 0.000 1.027 218 K CA -0.018 55.975 56.287 -0.490 0.000 1.054 218 K CB -0.074 32.200 32.500 -0.378 0.000 0.824 218 K HN 0.160 nan 8.250 nan 0.000 0.510 219 N N 1.972 120.152 118.700 -0.867 0.000 2.448 219 N HA -0.040 4.701 4.740 0.002 0.000 0.250 219 N C -0.203 175.199 175.510 -0.181 0.000 1.136 219 N CA -0.325 52.364 53.050 -0.602 0.000 0.953 219 N CB 0.576 38.630 38.487 -0.722 0.000 1.251 219 N HN -0.011 nan 8.380 nan 0.000 0.502 220 D N 2.756 123.124 120.400 -0.053 0.000 2.310 220 D HA -0.113 4.528 4.640 0.002 0.000 0.212 220 D C 1.387 177.714 176.300 0.045 0.000 0.965 220 D CA 0.826 54.830 54.000 0.005 0.000 0.879 220 D CB 0.343 41.161 40.800 0.031 0.000 0.921 220 D HN 0.516 nan 8.370 nan 0.000 0.510 221 K N 0.194 120.640 120.400 0.077 0.000 2.026 221 K HA -0.048 4.273 4.320 0.002 0.000 0.208 221 K C 2.103 178.752 176.600 0.081 0.000 1.048 221 K CA 0.891 57.233 56.287 0.092 0.000 0.929 221 K CB -0.959 31.617 32.500 0.128 0.000 0.713 221 K HN 0.128 nan 8.250 nan 0.000 0.439 222 T N 1.172 115.775 114.554 0.080 0.000 2.674 222 T HA -0.138 4.213 4.350 0.002 0.000 0.265 222 T C 2.026 176.779 174.700 0.089 0.000 1.039 222 T CA 1.402 63.560 62.100 0.096 0.000 1.150 222 T CB -0.115 68.826 68.868 0.121 0.000 0.864 222 T HN 0.279 nan 8.240 nan 0.000 0.427 223 R N 0.760 121.299 120.500 0.064 0.000 2.091 223 R HA -0.064 4.277 4.340 0.002 0.000 0.238 223 R C 2.624 178.970 176.300 0.076 0.000 1.136 223 R CA 1.449 57.593 56.100 0.073 0.000 0.959 223 R CB -0.140 30.183 30.300 0.038 0.000 0.856 223 R HN 0.250 nan 8.270 nan 0.000 0.437 224 R N -0.016 120.520 120.500 0.059 0.000 2.081 224 R HA -0.096 4.245 4.340 0.002 0.000 0.235 224 R C 2.080 178.409 176.300 0.048 0.000 1.131 224 R CA 1.554 57.684 56.100 0.050 0.000 0.960 224 R CB -0.171 30.154 30.300 0.041 0.000 0.856 224 R HN 0.126 nan 8.270 nan 0.000 0.436 225 V N 1.594 121.540 119.914 0.053 0.000 2.287 225 V HA -0.287 3.834 4.120 0.002 0.000 0.248 225 V C 2.372 178.497 176.094 0.051 0.000 1.053 225 V CA 1.883 64.208 62.300 0.041 0.000 1.027 225 V CB -0.408 31.444 31.823 0.047 0.000 0.646 225 V HN 0.353 nan 8.190 nan 0.000 0.447 226 L N -0.588 120.695 121.223 0.100 0.000 2.056 226 L HA -0.175 4.166 4.340 0.002 0.000 0.207 226 L C 2.546 179.509 176.870 0.155 0.000 1.078 226 L CA 1.666 56.606 54.840 0.166 0.000 0.749 226 L CB -0.717 41.501 42.059 0.265 0.000 0.901 226 L HN 0.372 nan 8.230 nan 0.000 0.433 227 E N 0.061 120.334 120.200 0.122 0.000 2.110 227 E HA -0.180 4.172 4.350 0.002 0.000 0.193 227 E C 2.087 178.701 176.600 0.023 0.000 0.988 227 E CA 0.722 57.179 56.400 0.095 0.000 0.804 227 E CB 0.102 29.849 29.700 0.077 0.000 0.745 227 E HN 0.256 nan 8.360 nan 0.000 0.458 228 K N 0.036 120.433 120.400 -0.006 0.000 2.283 228 K HA -0.048 4.273 4.320 0.002 0.000 0.202 228 K C 1.659 178.182 176.600 -0.129 0.000 1.048 228 K CA 0.899 57.154 56.287 -0.052 0.000 0.948 228 K CB 0.075 32.549 32.500 -0.043 0.000 0.742 228 K HN 0.086 nan 8.250 nan 0.000 0.458 229 A N -1.392 121.314 122.820 -0.191 0.000 2.085 229 A HA 0.203 4.524 4.320 0.002 0.000 0.208 229 A C 1.321 178.482 177.584 -0.705 0.000 1.191 229 A CA 0.273 52.038 52.037 -0.453 0.000 0.799 229 A CB 0.149 18.823 19.000 -0.544 0.000 0.877 229 A HN 0.196 nan 8.150 nan 0.000 0.473 230 F N -1.393 118.323 119.950 -0.391 0.000 2.880 230 F HA 0.446 4.974 4.527 0.002 0.000 0.346 230 F C 1.163 176.849 175.800 -0.190 0.000 1.054 230 F CA 0.512 58.197 58.000 -0.525 0.000 1.151 230 F CB 0.976 39.194 39.000 -1.302 0.000 1.066 230 F HN 0.421 nan 8.300 nan 0.000 0.566 231 G N 1.214 110.069 108.800 0.091 0.000 2.707 231 G HA2 -0.231 3.730 3.960 0.002 0.000 0.686 231 G HA3 -0.231 3.730 3.960 0.002 0.000 0.686 231 G C 0.312 175.321 174.900 0.180 0.000 1.315 231 G CA -0.052 45.116 45.100 0.113 0.000 0.832 231 G HN 0.263 nan 8.290 nan 0.000 0.573 232 E N 0.070 120.347 120.200 0.129 0.000 2.051 232 E HA -0.066 4.285 4.350 0.002 0.000 0.192 232 E C 2.822 179.507 176.600 0.142 0.000 0.991 232 E CA 2.165 58.637 56.400 0.120 0.000 0.799 232 E CB -0.271 29.474 29.700 0.076 0.000 0.748 232 E HN 1.134 nan 8.360 nan 0.000 0.449 233 A N 0.498 123.403 122.820 0.142 0.000 1.902 233 A HA -0.194 4.127 4.320 0.002 0.000 0.217 233 A C 1.917 179.600 177.584 0.165 0.000 1.181 233 A CA 1.405 53.517 52.037 0.125 0.000 0.623 233 A CB -1.242 17.822 19.000 0.107 0.000 0.818 233 A HN 0.692 nan 8.150 nan 0.000 0.443 234 W N 0.456 121.775 121.300 0.033 0.000 2.358 234 W HA -0.112 4.549 4.660 0.002 0.000 0.303 234 W C 2.476 178.993 176.519 -0.004 0.000 1.208 234 W CA 2.199 59.547 57.345 0.004 0.000 1.274 234 W CB -0.033 29.436 29.460 0.016 0.000 1.138 234 W HN 0.359 nan 8.180 nan 0.000 0.515 235 A N 0.064 123.166 122.820 0.471 0.000 1.902 235 A HA -0.253 4.068 4.320 0.002 0.000 0.217 235 A C 1.763 179.426 177.584 0.132 0.000 1.181 235 A CA 2.100 54.344 52.037 0.346 0.000 0.623 235 A CB -1.025 18.145 19.000 0.283 0.000 0.818 235 A HN 0.402 nan 8.150 nan 0.000 0.443 236 E N 0.356 120.607 120.200 0.084 0.000 2.077 236 E HA -0.212 4.139 4.350 0.002 0.000 0.193 236 E C 2.128 178.704 176.600 -0.040 0.000 0.989 236 E CA 1.716 58.130 56.400 0.023 0.000 0.800 236 E CB -0.334 29.380 29.700 0.022 0.000 0.746 236 E HN 0.576 nan 8.360 nan 0.000 0.452 237 R N -1.306 119.137 120.500 -0.094 0.000 2.081 237 R HA -0.197 4.144 4.340 0.002 0.000 0.235 237 R C 2.274 178.413 176.300 -0.267 0.000 1.131 237 R CA 1.603 57.590 56.100 -0.188 0.000 0.960 237 R CB -0.610 29.544 30.300 -0.244 0.000 0.856 237 R HN 0.331 nan 8.270 nan 0.000 0.436 238 Y N 0.685 120.677 120.300 -0.513 0.000 2.145 238 Y HA -0.163 4.388 4.550 0.002 0.000 0.286 238 Y C 2.217 177.948 175.900 -0.282 0.000 1.145 238 Y CA 2.116 59.875 58.100 -0.568 0.000 1.148 238 Y CB -0.038 37.904 38.460 -0.863 0.000 0.981 238 Y HN 0.044 nan 8.280 nan 0.000 0.507 239 M N -1.040 118.554 119.600 -0.010 0.000 2.175 239 M HA -0.171 4.310 4.480 0.002 0.000 0.264 239 M C 2.273 178.575 176.300 0.003 0.000 1.063 239 M CA 1.961 57.286 55.300 0.043 0.000 1.119 239 M CB -0.343 32.327 32.600 0.115 0.000 1.377 239 M HN 0.377 nan 8.290 nan 0.000 0.415 240 S N -0.980 114.689 115.700 -0.052 0.000 2.478 240 S HA 0.018 4.489 4.470 0.002 0.000 0.222 240 S C 1.740 176.274 174.600 -0.110 0.000 1.008 240 S CA 0.277 58.448 58.200 -0.048 0.000 0.928 240 S CB 0.063 63.235 63.200 -0.048 0.000 0.781 240 S HN 0.393 nan 8.310 nan 0.000 0.518 241 Q N 0.305 119.988 119.800 -0.196 0.000 2.431 241 Q HA 0.367 4.708 4.340 0.002 0.000 0.244 241 Q C 2.133 177.939 176.000 -0.323 0.000 0.880 241 Q CA 0.635 56.300 55.803 -0.230 0.000 0.954 241 Q CB 0.006 28.606 28.738 -0.230 0.000 1.105 241 Q HN 0.510 nan 8.270 nan 0.000 0.558 242 V N 0.448 120.071 119.914 -0.485 0.000 2.627 242 V HA 0.017 4.138 4.120 0.002 0.000 0.239 242 V C 2.195 177.958 176.094 -0.552 0.000 1.077 242 V CA 0.728 62.649 62.300 -0.632 0.000 1.103 242 V CB -0.236 30.914 31.823 -1.122 0.000 0.802 242 V HN 0.099 nan 8.190 nan 0.000 0.482 243 L N -1.301 119.592 121.223 -0.550 0.000 2.084 243 L HA 0.122 4.463 4.340 0.002 0.000 0.202 243 L C 0.693 177.194 176.870 -0.615 0.000 1.074 243 L CA 1.628 56.112 54.840 -0.594 0.000 0.757 243 L CB -0.025 41.571 42.059 -0.771 0.000 0.918 243 L HN 0.277 nan 8.230 nan 0.000 0.444 244 F N 0.459 120.427 119.950 0.031 0.000 2.584 244 F HA 0.159 4.687 4.527 0.003 0.000 0.328 244 F C -0.252 175.512 175.800 -0.061 0.000 1.407 244 F CA -1.492 56.568 58.000 0.100 0.000 1.145 244 F CB 0.369 39.427 39.000 0.096 0.000 1.440 244 F HN 0.028 nan 8.300 nan 0.000 0.580 245 D N 0.727 121.055 120.400 -0.119 0.000 2.389 245 D HA 0.106 4.747 4.640 0.002 0.000 0.247 245 D C -0.044 176.205 176.300 -0.086 0.000 1.128 245 D CA -0.070 53.846 54.000 -0.140 0.000 0.884 245 D CB 2.293 42.960 40.800 -0.222 0.000 1.194 245 D HN 0.045 nan 8.370 nan 0.000 0.441 246 V N 3.792 123.686 119.914 -0.034 0.000 2.385 246 V HA 0.147 4.269 4.120 0.002 0.000 0.269 246 V C 0.800 176.883 176.094 -0.017 0.000 1.043 246 V CA -0.779 61.521 62.300 0.001 0.000 0.906 246 V CB 0.439 32.268 31.823 0.010 0.000 0.995 246 V HN 0.488 nan 8.190 nan 0.000 0.467 247 I N 3.282 123.849 120.570 -0.005 0.000 2.945 247 I HA 0.760 4.931 4.170 0.002 0.000 0.292 247 I C -0.140 175.982 176.117 0.009 0.000 1.093 247 I CA -0.221 61.076 61.300 -0.005 0.000 1.336 247 I CB 1.069 39.073 38.000 0.006 0.000 1.435 247 I HN 0.596 nan 8.210 nan 0.000 0.593 248 Q N 0.000 119.803 119.800 0.004 0.000 2.315 248 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 248 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 248 Q CB 0.000 28.735 28.738 -0.004 0.000 1.108 248 Q HN 0.000 nan 8.270 nan 0.000 0.481