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 3h6f_1_O DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGXXXXXX XXXXXXGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALL 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.601 174.600 0.002 0.000 1.055 8 S CA 0.000 58.201 58.200 0.001 0.000 1.107 8 S CB 0.000 63.201 63.200 0.002 0.000 0.593 9 P HA -0.120 nan 4.420 nan 0.000 0.219 9 P C 1.111 178.421 177.300 0.017 0.000 1.146 9 P CA 1.031 64.135 63.100 0.006 0.000 0.808 9 P CB 0.307 32.013 31.700 0.009 0.000 0.779 10 E N -0.225 119.987 120.200 0.020 0.000 2.158 10 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 10 E C 2.156 178.775 176.600 0.031 0.000 0.982 10 E CA 0.458 56.876 56.400 0.031 0.000 0.823 10 E CB 0.124 29.841 29.700 0.028 0.000 0.766 10 E HN 0.062 nan 8.360 nan 0.000 0.468 11 Q N 0.347 120.159 119.800 0.019 0.000 2.123 11 Q HA -0.016 4.324 4.340 -0.000 0.000 0.199 11 Q C 1.770 177.776 176.000 0.010 0.000 0.966 11 Q CA 1.567 57.379 55.803 0.015 0.000 0.845 11 Q CB -0.175 28.568 28.738 0.008 0.000 0.907 11 Q HN 0.267 nan 8.270 nan 0.000 0.439 12 A N 0.037 122.856 122.820 -0.002 0.000 1.898 12 A HA -0.147 4.172 4.320 -0.000 0.000 0.216 12 A C 2.047 179.612 177.584 -0.031 0.000 1.181 12 A CA 1.517 53.538 52.037 -0.026 0.000 0.620 12 A CB -0.504 18.472 19.000 -0.039 0.000 0.819 12 A HN 0.416 nan 8.150 nan 0.000 0.442 13 M N -1.051 118.557 119.600 0.014 0.000 2.159 13 M HA -0.095 4.384 4.480 -0.000 0.000 0.263 13 M C 2.283 178.672 176.300 0.147 0.000 1.063 13 M CA 1.409 56.762 55.300 0.089 0.000 1.110 13 M CB -0.807 31.871 32.600 0.130 0.000 1.374 13 M HN 0.454 nan 8.290 nan 0.000 0.411 14 R N -0.172 120.384 120.500 0.094 0.000 2.093 14 R HA -0.080 4.260 4.340 -0.000 0.000 0.224 14 R C 1.905 178.248 176.300 0.072 0.000 1.101 14 R CA 0.993 57.150 56.100 0.095 0.000 0.979 14 R CB 0.096 30.434 30.300 0.063 0.000 0.877 14 R HN 0.448 nan 8.270 nan 0.000 0.441 15 E N -0.284 119.936 120.200 0.034 0.000 2.152 15 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 15 E C 2.071 178.669 176.600 -0.003 0.000 0.983 15 E CA 0.761 57.167 56.400 0.009 0.000 0.818 15 E CB 0.132 29.828 29.700 -0.007 0.000 0.758 15 E HN 0.242 nan 8.360 nan 0.000 0.467 16 R N 0.212 120.699 120.500 -0.020 0.000 2.073 16 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 16 R C 2.582 178.930 176.300 0.081 0.000 1.120 16 R CA 1.074 57.134 56.100 -0.067 0.000 0.967 16 R CB -0.261 29.837 30.300 -0.337 0.000 0.862 16 R HN -0.025 nan 8.270 nan 0.000 0.436 17 S N 0.454 116.296 115.700 0.236 0.000 2.399 17 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 17 S C 1.738 176.329 174.600 -0.016 0.000 1.022 17 S CA 1.388 59.761 58.200 0.288 0.000 0.983 17 S CB -0.002 63.441 63.200 0.405 0.000 0.803 17 S HN 0.190 nan 8.310 nan 0.000 0.480 18 E N 0.986 121.192 120.200 0.011 0.000 2.072 18 E HA 0.068 4.418 4.350 -0.000 0.000 0.190 18 E C 1.931 178.493 176.600 -0.064 0.000 0.982 18 E CA 0.639 57.025 56.400 -0.024 0.000 0.803 18 E CB -0.400 29.303 29.700 0.005 0.000 0.755 18 E HN 0.507 nan 8.360 nan 0.000 0.453 19 L N -0.402 120.788 121.223 -0.055 0.000 2.046 19 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 19 L C 2.098 178.914 176.870 -0.090 0.000 1.077 19 L CA 1.542 56.350 54.840 -0.054 0.000 0.747 19 L CB -0.249 41.789 42.059 -0.034 0.000 0.896 19 L HN 0.229 nan 8.230 nan 0.000 0.432 20 A N -0.523 122.192 122.820 -0.175 0.000 1.897 20 A HA -0.201 4.119 4.320 -0.000 0.000 0.215 20 A C 2.401 179.775 177.584 -0.350 0.000 1.181 20 A CA 1.307 53.173 52.037 -0.285 0.000 0.620 20 A CB -0.545 18.156 19.000 -0.497 0.000 0.821 20 A HN 0.404 nan 8.150 nan 0.000 0.443 21 R N 0.005 120.249 120.500 -0.427 0.000 2.096 21 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 21 R C 1.933 178.182 176.300 -0.085 0.000 1.127 21 R CA 1.682 57.647 56.100 -0.225 0.000 0.968 21 R CB -0.185 30.040 30.300 -0.125 0.000 0.861 21 R HN 0.493 nan 8.270 nan 0.000 0.440 22 K N -1.089 119.267 120.400 -0.074 0.000 2.155 22 K HA -0.034 4.286 4.320 -0.000 0.000 0.203 22 K C 1.950 178.539 176.600 -0.018 0.000 1.052 22 K CA 1.140 57.408 56.287 -0.031 0.000 0.948 22 K CB -0.073 32.412 32.500 -0.025 0.000 0.728 22 K HN 0.301 nan 8.250 nan 0.000 0.448 23 G N 1.190 109.974 108.800 -0.027 0.000 2.421 23 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 23 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 23 G C 1.460 176.373 174.900 0.021 0.000 1.143 23 G CA 0.386 45.485 45.100 -0.002 0.000 0.784 23 G HN 0.116 nan 8.290 nan 0.000 0.541 24 I N 1.182 121.761 120.570 0.015 0.000 2.406 24 I HA -0.022 4.148 4.170 -0.000 0.000 0.249 24 I C 3.155 179.294 176.117 0.038 0.000 1.122 24 I CA 0.793 62.118 61.300 0.043 0.000 1.431 24 I CB -0.076 37.957 38.000 0.055 0.000 1.087 24 I HN 0.198 nan 8.210 nan 0.000 0.424 25 A N 0.706 123.540 122.820 0.023 0.000 2.015 25 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 25 A C 2.310 179.908 177.584 0.024 0.000 1.163 25 A CA 1.301 53.352 52.037 0.023 0.000 0.646 25 A CB -0.460 18.549 19.000 0.016 0.000 0.806 25 A HN 0.309 nan 8.150 nan 0.000 0.448 26 R N -0.868 119.646 120.500 0.024 0.000 2.276 26 R HA 0.302 4.642 4.340 -0.000 0.000 0.196 26 R C 0.775 177.097 176.300 0.036 0.000 0.961 26 R CA 0.417 56.532 56.100 0.025 0.000 1.024 26 R CB -0.006 30.306 30.300 0.020 0.000 0.940 26 R HN 0.481 nan 8.270 nan 0.000 0.480 27 A N 0.903 123.753 122.820 0.049 0.000 2.264 27 A HA 0.361 4.681 4.320 -0.000 0.000 0.304 27 A C -0.427 177.192 177.584 0.058 0.000 1.100 27 A CA -0.539 51.539 52.037 0.068 0.000 0.839 27 A CB 0.600 19.661 19.000 0.102 0.000 1.121 27 A HN 0.086 nan 8.150 nan 0.000 0.496 28 K N 0.452 120.892 120.400 0.066 0.000 2.276 28 K HA 0.339 4.659 4.320 -0.000 0.000 0.259 28 K C -0.054 176.572 176.600 0.042 0.000 1.001 28 K CA 0.082 56.400 56.287 0.052 0.000 0.927 28 K CB 0.505 33.039 32.500 0.057 0.000 0.969 28 K HN 0.622 nan 8.250 nan 0.000 0.490 29 S N 0.663 116.381 115.700 0.031 0.000 2.585 29 S HA 0.403 4.872 4.470 -0.000 0.000 0.277 29 S C -0.654 173.958 174.600 0.020 0.000 1.241 29 S CA -0.941 57.272 58.200 0.022 0.000 1.041 29 S CB 1.220 64.431 63.200 0.018 0.000 0.987 29 S HN 0.274 nan 8.310 nan 0.000 0.512 30 V N 2.521 122.443 119.914 0.013 0.000 2.686 30 V HA 0.613 4.733 4.120 -0.000 0.000 0.306 30 V C -0.481 175.635 176.094 0.038 0.000 1.065 30 V CA -0.881 61.434 62.300 0.025 0.000 0.894 30 V CB 1.638 33.457 31.823 -0.008 0.000 1.004 30 V HN 0.761 nan 8.190 nan 0.000 0.424 31 V N 0.998 120.947 119.914 0.057 0.000 2.680 31 V HA 1.049 5.169 4.120 -0.000 0.000 0.309 31 V C -0.082 176.045 176.094 0.054 0.000 1.052 31 V CA -0.831 61.499 62.300 0.050 0.000 0.908 31 V CB 1.672 33.506 31.823 0.018 0.000 1.001 31 V HN 1.255 nan 8.190 nan 0.000 0.431 32 A N 5.350 128.180 122.820 0.018 0.000 2.343 32 A HA 0.951 5.271 4.320 -0.000 0.000 0.308 32 A C -0.934 176.620 177.584 -0.050 0.000 1.092 32 A CA -0.585 51.377 52.037 -0.125 0.000 0.751 32 A CB 1.315 20.212 19.000 -0.173 0.000 1.203 32 A HN 2.027 nan 8.150 nan 0.000 0.452 33 L N 0.180 121.372 121.223 -0.051 0.000 2.434 33 L HA 0.973 5.313 4.340 -0.000 0.000 0.260 33 L C -0.068 176.897 176.870 0.158 0.000 0.983 33 L CA -0.833 54.074 54.840 0.111 0.000 0.820 33 L CB 1.279 43.473 42.059 0.225 0.000 1.361 33 L HN 0.909 nan 8.230 nan 0.000 0.410 34 A N 1.891 124.851 122.820 0.233 0.000 2.407 34 A HA 0.663 4.983 4.320 -0.000 0.000 0.248 34 A C -0.753 177.023 177.584 0.320 0.000 1.082 34 A CA 0.299 52.468 52.037 0.221 0.000 0.785 34 A CB -0.084 19.033 19.000 0.195 0.000 1.020 34 A HN 1.291 nan 8.150 nan 0.000 0.489 35 Y N -2.052 118.289 120.300 0.068 0.000 2.689 35 Y HA 0.624 5.174 4.550 -0.000 0.000 0.333 35 Y C 0.898 176.807 175.900 0.015 0.000 1.190 35 Y CA -0.410 57.705 58.100 0.025 0.000 1.063 35 Y CB 0.872 39.335 38.460 0.005 0.000 1.294 35 Y HN 0.698 nan 8.280 nan 0.000 0.466 36 A N 0.876 123.673 122.820 -0.038 0.000 1.940 36 A HA 0.002 4.322 4.320 -0.000 0.000 0.219 36 A C 1.861 179.249 177.584 -0.327 0.000 1.176 36 A CA 2.042 54.006 52.037 -0.122 0.000 0.631 36 A CB -1.611 17.392 19.000 0.005 0.000 0.814 36 A HN 1.267 nan 8.150 nan 0.000 0.446 37 G N -2.356 106.013 108.800 -0.717 0.000 2.985 37 G HA2 0.454 4.414 3.960 -0.000 0.000 0.209 37 G HA3 0.454 4.414 3.960 -0.000 0.000 0.209 37 G C 0.718 175.178 174.900 -0.733 0.000 1.165 37 G CA 0.774 45.501 45.100 -0.622 0.000 0.776 37 G HN 1.472 nan 8.290 nan 0.000 0.541 38 G N -1.330 106.891 108.800 -0.966 0.000 2.292 38 G HA2 0.176 4.136 3.960 -0.000 0.000 0.194 38 G HA3 0.176 4.136 3.960 -0.000 0.000 0.194 38 G C -1.410 173.336 174.900 -0.257 0.000 1.329 38 G CA -0.109 44.732 45.100 -0.431 0.000 1.100 38 G HN 0.552 nan 8.290 nan 0.000 0.470 39 V N 0.847 120.771 119.914 0.016 0.000 2.483 39 V HA 0.739 4.859 4.120 -0.000 0.000 0.295 39 V C -0.358 175.824 176.094 0.146 0.000 1.035 39 V CA -0.578 61.758 62.300 0.061 0.000 0.896 39 V CB 1.447 33.217 31.823 -0.088 0.000 0.986 39 V HN 0.870 nan 8.190 nan 0.000 0.447 40 L N 4.821 126.076 121.223 0.052 0.000 2.322 40 L HA 0.684 5.024 4.340 -0.000 0.000 0.281 40 L C -1.227 175.538 176.870 -0.175 0.000 1.014 40 L CA 0.140 54.972 54.840 -0.013 0.000 0.815 40 L CB 1.282 43.287 42.059 -0.090 0.000 1.247 40 L HN 0.461 nan 8.230 nan 0.000 0.421 41 F N 4.546 124.532 119.950 0.060 0.000 2.467 41 F HA 0.689 5.216 4.527 -0.000 0.000 0.336 41 F C -0.378 175.440 175.800 0.030 0.000 1.123 41 F CA -0.629 57.408 58.000 0.062 0.000 0.964 41 F CB 2.069 41.130 39.000 0.103 0.000 1.136 41 F HN 0.101 nan 8.300 nan 0.000 0.447 42 V N 2.948 122.981 119.914 0.198 0.000 2.623 42 V HA 0.859 4.979 4.120 -0.000 0.000 0.304 42 V C -0.683 175.472 176.094 0.102 0.000 1.054 42 V CA -0.818 61.549 62.300 0.112 0.000 0.882 42 V CB 1.546 33.397 31.823 0.046 0.000 1.002 42 V HN 0.888 nan 8.190 nan 0.000 0.424 43 A N 3.046 125.919 122.820 0.088 0.000 2.435 43 A HA 0.777 5.097 4.320 -0.000 0.000 0.304 43 A C -0.571 177.047 177.584 0.055 0.000 1.064 43 A CA -0.643 51.436 52.037 0.069 0.000 0.727 43 A CB 1.593 20.637 19.000 0.073 0.000 1.284 43 A HN 0.821 nan 8.150 nan 0.000 0.415 44 E N 1.253 121.481 120.200 0.046 0.000 1.996 44 E HA 0.275 4.625 4.350 -0.000 0.000 0.280 44 E C -0.997 175.634 176.600 0.051 0.000 1.092 44 E CA -0.118 56.306 56.400 0.040 0.000 0.862 44 E CB 0.183 29.902 29.700 0.032 0.000 1.066 44 E HN 0.503 nan 8.360 nan 0.000 0.396 45 N N 5.509 124.239 118.700 0.049 0.000 2.558 45 N HA 0.204 4.944 4.740 -0.000 0.000 0.285 45 N C -2.196 173.335 175.510 0.034 0.000 1.112 45 N CA -1.574 51.508 53.050 0.054 0.000 0.857 45 N CB 1.587 40.120 38.487 0.078 0.000 1.376 45 N HN 0.207 nan 8.380 nan 0.000 0.526 46 P HA -0.031 nan 4.420 nan 0.000 0.222 46 P C 0.276 177.577 177.300 0.001 0.000 1.153 46 P CA 0.367 63.473 63.100 0.010 0.000 0.798 46 P CB 0.334 32.037 31.700 0.005 0.000 0.796 47 S N 0.023 115.719 115.700 -0.006 0.000 2.564 47 S HA 0.122 4.592 4.470 -0.000 0.000 0.278 47 S C 1.185 175.781 174.600 -0.008 0.000 1.333 47 S CA -0.442 57.743 58.200 -0.026 0.000 1.048 47 S CB 0.507 63.667 63.200 -0.066 0.000 0.900 47 S HN -0.021 nan 8.310 nan 0.000 0.505 48 R N 2.255 122.748 120.500 -0.013 0.000 2.290 48 R HA 0.211 4.551 4.340 -0.000 0.000 0.197 48 R C 1.356 177.659 176.300 0.004 0.000 0.913 48 R CA 0.562 56.663 56.100 0.003 0.000 1.040 48 R CB 0.037 30.338 30.300 0.002 0.000 0.992 48 R HN 0.628 nan 8.270 nan 0.000 0.500 49 S N -0.115 115.571 115.700 -0.023 0.000 2.591 49 S HA 0.230 4.700 4.470 -0.000 0.000 0.235 49 S C 0.309 174.884 174.600 -0.041 0.000 1.074 49 S CA -0.169 58.014 58.200 -0.028 0.000 0.925 49 S CB 0.416 63.585 63.200 -0.052 0.000 0.818 49 S HN 0.108 nan 8.310 nan 0.000 0.535 50 L N 4.318 125.458 121.223 -0.138 0.000 2.363 50 L HA 0.269 4.609 4.340 -0.000 0.000 0.286 50 L C 0.312 177.217 176.870 0.058 0.000 1.106 50 L CA -0.429 54.250 54.840 -0.268 0.000 0.859 50 L CB -0.052 41.554 42.059 -0.756 0.000 1.223 50 L HN 0.370 nan 8.230 nan 0.000 0.446 51 Q N 3.034 123.004 119.800 0.282 0.000 2.288 51 Q HA 0.257 4.597 4.340 -0.000 0.000 0.254 51 Q C -0.245 176.071 176.000 0.527 0.000 0.932 51 Q CA -0.546 55.459 55.803 0.336 0.000 0.902 51 Q CB 1.604 30.502 28.738 0.267 0.000 1.203 51 Q HN 0.505 nan 8.270 nan 0.000 0.415 52 K N 2.301 122.923 120.400 0.370 0.000 2.367 52 K HA 0.301 4.621 4.320 -0.000 0.000 0.195 52 K C -0.042 176.617 176.600 0.097 0.000 1.060 52 K CA 0.156 56.610 56.287 0.278 0.000 1.022 52 K CB 0.617 33.197 32.500 0.134 0.000 0.894 52 K HN 0.589 nan 8.250 nan 0.000 0.540 53 I N 0.260 120.912 120.570 0.137 0.000 2.569 53 I HA 0.224 4.394 4.170 -0.000 0.000 0.296 53 I C -0.456 175.735 176.117 0.124 0.000 1.028 53 I CA -0.678 60.648 61.300 0.043 0.000 1.082 53 I CB 2.150 40.162 38.000 0.020 0.000 1.264 53 I HN -0.158 nan 8.210 nan 0.000 0.429 54 S N 3.506 119.190 115.700 -0.027 0.000 2.588 54 S HA 0.295 4.765 4.470 -0.000 0.000 0.269 54 S C -1.365 172.733 174.600 -0.837 0.000 1.157 54 S CA -0.728 57.252 58.200 -0.366 0.000 0.824 54 S CB 1.699 64.819 63.200 -0.133 0.000 1.126 54 S HN 0.673 nan 8.310 nan 0.000 0.464 55 E N 1.859 121.334 120.200 -1.209 0.000 2.338 55 E HA 0.363 4.713 4.350 -0.000 0.000 0.272 55 E C 0.151 176.576 176.600 -0.292 0.000 1.029 55 E CA -0.266 55.627 56.400 -0.844 0.000 0.872 55 E CB 0.641 29.950 29.700 -0.652 0.000 1.015 55 E HN 0.635 nan 8.360 nan 0.000 0.417 56 L N 3.573 124.752 121.223 -0.074 0.000 2.435 56 L HA 0.246 4.586 4.340 -0.000 0.000 0.195 56 L C 0.102 177.084 176.870 0.186 0.000 1.072 56 L CA 0.079 54.950 54.840 0.052 0.000 0.833 56 L CB 0.364 42.509 42.059 0.143 0.000 1.081 56 L HN 0.603 nan 8.230 nan 0.000 0.485 57 Y N -0.959 119.353 120.300 0.020 0.000 2.900 57 Y HA 0.134 4.683 4.550 -0.000 0.000 0.318 57 Y C 0.482 176.417 175.900 0.059 0.000 1.457 57 Y CA -0.984 57.140 58.100 0.040 0.000 1.082 57 Y CB 0.534 39.029 38.460 0.059 0.000 1.419 57 Y HN -0.093 nan 8.280 nan 0.000 0.459 58 D N 0.320 120.651 120.400 -0.114 0.000 2.177 58 D HA -0.185 4.455 4.640 -0.000 0.000 0.189 58 D C 1.130 177.473 176.300 0.072 0.000 1.002 58 D CA 1.942 55.919 54.000 -0.039 0.000 0.845 58 D CB 0.099 40.900 40.800 0.000 0.000 0.960 58 D HN 0.311 nan 8.370 nan 0.000 0.447 59 R N -0.252 120.307 120.500 0.098 0.000 2.509 59 R HA 0.267 4.607 4.340 -0.000 0.000 0.300 59 R C -0.329 176.060 176.300 0.148 0.000 0.985 59 R CA -0.136 56.000 56.100 0.060 0.000 1.092 59 R CB 0.480 30.698 30.300 -0.136 0.000 1.237 59 R HN 0.066 nan 8.270 nan 0.000 0.546 60 V N 0.153 120.192 119.914 0.208 0.000 2.513 60 V HA 0.749 4.869 4.120 -0.000 0.000 0.299 60 V C 0.559 176.809 176.094 0.260 0.000 1.035 60 V CA -0.952 61.493 62.300 0.242 0.000 0.889 60 V CB 1.870 33.833 31.823 0.233 0.000 0.988 60 V HN 0.267 nan 8.190 nan 0.000 0.440 61 G N 2.165 111.166 108.800 0.334 0.000 2.537 61 G HA2 0.755 4.715 3.960 -0.000 0.000 0.308 61 G HA3 0.755 4.715 3.960 -0.000 0.000 0.308 61 G C -1.845 173.244 174.900 0.314 0.000 1.237 61 G CA -0.533 44.761 45.100 0.323 0.000 0.968 61 G HN 0.512 nan 8.290 nan 0.000 0.481 62 F N 0.392 120.281 119.950 -0.102 0.000 2.565 62 F HA 0.773 5.300 4.527 -0.000 0.000 0.313 62 F C -0.305 175.327 175.800 -0.281 0.000 1.091 62 F CA -0.699 57.245 58.000 -0.093 0.000 0.915 62 F CB 2.348 41.304 39.000 -0.073 0.000 1.208 62 F HN 0.795 nan 8.300 nan 0.000 0.453 63 A N 3.574 125.946 122.820 -0.746 0.000 2.517 63 A HA 0.942 5.262 4.320 -0.000 0.000 0.297 63 A C -1.865 175.188 177.584 -0.885 0.000 1.050 63 A CA -0.064 51.625 52.037 -0.581 0.000 0.694 63 A CB 1.201 20.154 19.000 -0.078 0.000 1.277 63 A HN 1.662 nan 8.150 nan 0.000 0.400 64 A N 0.382 122.711 122.820 -0.818 0.000 2.587 64 A HA 1.031 5.350 4.320 -0.000 0.000 0.293 64 A C -0.517 176.564 177.584 -0.838 0.000 1.087 64 A CA -0.057 51.426 52.037 -0.923 0.000 0.692 64 A CB 1.424 19.693 19.000 -1.219 0.000 1.291 64 A HN 2.616 nan 8.150 nan 0.000 0.407 65 A N -0.225 122.256 122.820 -0.564 0.000 2.449 65 A HA 1.005 5.325 4.320 -0.000 0.000 0.302 65 A C 0.229 177.804 177.584 -0.015 0.000 1.048 65 A CA 0.280 52.172 52.037 -0.242 0.000 0.708 65 A CB 1.215 20.155 19.000 -0.100 0.000 1.274 65 A HN 2.861 nan 8.150 nan 0.000 0.410 66 G N 0.640 109.575 108.800 0.225 0.000 2.260 66 G HA2 0.186 4.146 3.960 -0.000 0.000 0.250 66 G HA3 0.186 4.146 3.960 -0.000 0.000 0.250 66 G C -0.697 174.434 174.900 0.384 0.000 1.340 66 G CA -0.381 44.890 45.100 0.285 0.000 1.056 66 G HN 0.841 nan 8.290 nan 0.000 0.471 67 K N 0.417 120.946 120.400 0.215 0.000 2.349 67 K HA 0.433 4.753 4.320 -0.000 0.000 0.288 67 K C 1.208 177.675 176.600 -0.223 0.000 1.058 67 K CA -0.333 55.976 56.287 0.037 0.000 0.953 67 K CB 0.268 32.739 32.500 -0.048 0.000 0.997 67 K HN 0.410 nan 8.250 nan 0.000 0.477 68 F N 5.090 124.743 119.950 -0.496 0.000 2.043 68 F HA -0.353 4.173 4.527 -0.000 0.000 0.297 68 F C 1.687 177.008 175.800 -0.797 0.000 1.118 68 F CA 2.698 60.087 58.000 -1.019 0.000 1.202 68 F CB -0.402 38.286 39.000 -0.521 0.000 0.965 68 F HN 0.847 nan 8.300 nan 0.000 0.482 69 N N -0.595 117.867 118.700 -0.395 0.000 2.258 69 N HA -0.233 4.507 4.740 -0.000 0.000 0.187 69 N C 1.453 176.689 175.510 -0.457 0.000 1.012 69 N CA 1.824 54.656 53.050 -0.364 0.000 0.870 69 N CB -0.627 37.771 38.487 -0.148 0.000 0.977 69 N HN 0.546 nan 8.380 nan 0.000 0.434 70 E N -0.208 119.676 120.200 -0.528 0.000 2.086 70 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 70 E C 1.500 177.938 176.600 -0.271 0.000 0.975 70 E CA 1.111 57.126 56.400 -0.641 0.000 0.813 70 E CB -0.179 28.967 29.700 -0.922 0.000 0.768 70 E HN 0.693 nan 8.360 nan 0.000 0.457 71 F N 0.616 120.443 119.950 -0.205 0.000 2.512 71 F HA 0.152 4.679 4.527 -0.000 0.000 0.296 71 F C 1.575 177.309 175.800 -0.110 0.000 1.110 71 F CA 0.629 58.602 58.000 -0.044 0.000 1.446 71 F CB -0.397 38.631 39.000 0.046 0.000 1.092 71 F HN -0.152 nan 8.300 nan 0.000 0.554 72 D N 0.792 120.924 120.400 -0.447 0.000 2.183 72 D HA -0.189 4.451 4.640 -0.000 0.000 0.203 72 D C 1.971 178.142 176.300 -0.215 0.000 0.969 72 D CA 1.255 54.986 54.000 -0.448 0.000 0.842 72 D CB -0.256 39.960 40.800 -0.973 0.000 0.957 72 D HN 0.272 nan 8.370 nan 0.000 0.484 73 N N -0.620 117.985 118.700 -0.158 0.000 2.166 73 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 73 N C 1.656 177.207 175.510 0.068 0.000 1.019 73 N CA 0.925 53.964 53.050 -0.020 0.000 0.856 73 N CB -0.067 38.448 38.487 0.048 0.000 0.993 73 N HN 0.221 nan 8.380 nan 0.000 0.426 74 L N -0.342 120.961 121.223 0.133 0.000 2.179 74 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 74 L C 2.576 179.491 176.870 0.075 0.000 1.096 74 L CA 0.513 55.482 54.840 0.215 0.000 0.779 74 L CB -0.342 41.871 42.059 0.258 0.000 0.922 74 L HN 0.220 nan 8.230 nan 0.000 0.443 75 R N 0.579 120.944 120.500 -0.224 0.000 2.075 75 R HA -0.134 4.206 4.340 -0.000 0.000 0.232 75 R C 2.459 178.594 176.300 -0.276 0.000 1.126 75 R CA 1.315 57.025 56.100 -0.651 0.000 0.963 75 R CB -0.009 29.894 30.300 -0.662 0.000 0.858 75 R HN 0.263 nan 8.270 nan 0.000 0.435 76 R N -0.770 119.647 120.500 -0.139 0.000 2.075 76 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 76 R C 2.342 178.630 176.300 -0.020 0.000 1.126 76 R CA 1.352 57.410 56.100 -0.069 0.000 0.963 76 R CB -0.467 29.805 30.300 -0.046 0.000 0.858 76 R HN 0.367 nan 8.270 nan 0.000 0.435 77 G N -0.154 108.657 108.800 0.017 0.000 2.443 77 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 77 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 77 G C 1.384 176.304 174.900 0.033 0.000 1.131 77 G CA 0.752 45.878 45.100 0.044 0.000 0.775 77 G HN 0.452 nan 8.290 nan 0.000 0.547 78 G N 0.863 109.673 108.800 0.017 0.000 2.408 78 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.215 78 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.215 78 G C 1.708 176.626 174.900 0.032 0.000 1.156 78 G CA 0.457 45.530 45.100 -0.046 0.000 0.793 78 G HN 0.419 nan 8.290 nan 0.000 0.535 79 I N 0.245 120.818 120.570 0.005 0.000 2.315 79 I HA -0.152 4.018 4.170 -0.000 0.000 0.248 79 I C 2.790 178.938 176.117 0.052 0.000 1.117 79 I CA 1.180 62.498 61.300 0.030 0.000 1.404 79 I CB -0.045 37.944 38.000 -0.018 0.000 1.071 79 I HN 0.182 nan 8.210 nan 0.000 0.419 80 Q N 0.928 120.754 119.800 0.044 0.000 2.050 80 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 80 Q C 2.078 178.109 176.000 0.053 0.000 0.980 80 Q CA 2.037 57.865 55.803 0.043 0.000 0.840 80 Q CB -0.457 28.308 28.738 0.045 0.000 0.898 80 Q HN 0.465 nan 8.270 nan 0.000 0.424 81 F N 0.179 120.092 119.950 -0.062 0.000 2.084 81 F HA -0.071 4.456 4.527 -0.000 0.000 0.296 81 F C 1.981 177.729 175.800 -0.087 0.000 1.111 81 F CA 1.636 59.588 58.000 -0.080 0.000 1.224 81 F CB -0.765 38.151 39.000 -0.139 0.000 0.991 81 F HN 0.155 nan 8.300 nan 0.000 0.471 82 A N -0.041 122.753 122.820 -0.044 0.000 1.908 82 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 82 A C 1.917 179.350 177.584 -0.252 0.000 1.181 82 A CA 2.154 54.054 52.037 -0.228 0.000 0.627 82 A CB -1.052 17.898 19.000 -0.084 0.000 0.818 82 A HN 0.464 nan 8.150 nan 0.000 0.445 83 D N -1.003 119.402 120.400 0.007 0.000 2.183 83 D HA -0.046 4.594 4.640 -0.000 0.000 0.203 83 D C 1.963 178.286 176.300 0.038 0.000 0.969 83 D CA 1.610 55.688 54.000 0.129 0.000 0.842 83 D CB -0.453 40.417 40.800 0.116 0.000 0.957 83 D HN 0.398 nan 8.370 nan 0.000 0.484 84 T N 0.687 115.196 114.554 -0.074 0.000 2.812 84 T HA -0.052 4.298 4.350 -0.000 0.000 0.264 84 T C 1.926 176.573 174.700 -0.089 0.000 1.042 84 T CA 0.620 62.677 62.100 -0.071 0.000 1.140 84 T CB 0.237 69.031 68.868 -0.123 0.000 0.870 84 T HN 0.017 nan 8.240 nan 0.000 0.445 85 R N 0.831 121.172 120.500 -0.264 0.000 2.075 85 R HA 0.058 4.398 4.340 -0.000 0.000 0.232 85 R C 2.816 179.113 176.300 -0.006 0.000 1.126 85 R CA 1.375 57.369 56.100 -0.177 0.000 0.963 85 R CB -1.252 28.773 30.300 -0.458 0.000 0.858 85 R HN 0.474 nan 8.270 nan 0.000 0.435 86 G N -0.466 108.292 108.800 -0.070 0.000 2.432 86 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.219 86 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.219 86 G C 1.369 176.359 174.900 0.150 0.000 1.135 86 G CA 0.432 45.576 45.100 0.073 0.000 0.767 86 G HN 0.337 nan 8.290 nan 0.000 0.550 87 Y N 1.570 121.875 120.300 0.009 0.000 2.269 87 Y HA 0.297 4.847 4.550 -0.000 0.000 0.294 87 Y C 2.782 178.628 175.900 -0.090 0.000 1.120 87 Y CA 0.899 58.988 58.100 -0.019 0.000 1.159 87 Y CB -0.183 38.262 38.460 -0.026 0.000 1.024 87 Y HN 0.203 nan 8.280 nan 0.000 0.532 88 A N -1.409 121.309 122.820 -0.170 0.000 2.066 88 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 88 A C 0.897 178.050 177.584 -0.719 0.000 1.157 88 A CA 1.256 53.023 52.037 -0.449 0.000 0.670 88 A CB -0.556 18.190 19.000 -0.423 0.000 0.804 88 A HN 0.559 nan 8.150 nan 0.000 0.453 89 Y N -0.352 119.873 120.300 -0.125 0.000 2.797 89 Y HA 0.396 4.945 4.550 -0.000 0.000 0.120 89 Y C -0.164 175.688 175.900 -0.080 0.000 0.876 89 Y CA -0.133 57.909 58.100 -0.098 0.000 1.835 89 Y CB 0.084 38.493 38.460 -0.085 0.000 1.190 89 Y HN 0.358 nan 8.280 nan 0.000 0.295 90 D N -1.892 118.601 120.400 0.154 0.000 2.583 90 D HA 0.350 4.990 4.640 -0.000 0.000 0.248 90 D C -0.071 176.304 176.300 0.124 0.000 1.209 90 D CA -0.825 53.231 54.000 0.092 0.000 0.848 90 D CB 1.126 41.968 40.800 0.069 0.000 1.431 90 D HN 0.032 nan 8.370 nan 0.000 0.436 91 R N -0.481 120.119 120.500 0.168 0.000 2.152 91 R HA -0.019 4.321 4.340 -0.000 0.000 0.232 91 R C 1.817 178.282 176.300 0.276 0.000 1.117 91 R CA 0.803 57.087 56.100 0.306 0.000 0.981 91 R CB -0.118 30.371 30.300 0.315 0.000 0.870 91 R HN 0.408 nan 8.270 nan 0.000 0.451 92 R N 0.958 121.554 120.500 0.160 0.000 2.280 92 R HA -0.116 4.223 4.340 -0.000 0.000 0.207 92 R C 1.341 177.694 176.300 0.088 0.000 1.043 92 R CA 1.173 57.349 56.100 0.127 0.000 1.006 92 R CB -0.015 30.280 30.300 -0.007 0.000 0.885 92 R HN 0.131 nan 8.270 nan 0.000 0.467 93 D N -0.565 119.858 120.400 0.040 0.000 2.178 93 D HA -0.089 4.551 4.640 -0.000 0.000 0.202 93 D C -0.133 176.131 176.300 -0.060 0.000 0.974 93 D CA 0.561 54.540 54.000 -0.034 0.000 0.841 93 D CB 0.309 41.069 40.800 -0.068 0.000 0.953 93 D HN -0.055 nan 8.370 nan 0.000 0.478 94 V N 1.837 121.696 119.914 -0.092 0.000 2.387 94 V HA 0.288 4.408 4.120 -0.000 0.000 0.260 94 V C 0.688 176.782 176.094 0.001 0.000 1.054 94 V CA 0.224 62.425 62.300 -0.165 0.000 0.967 94 V CB 0.276 31.735 31.823 -0.606 0.000 1.036 94 V HN 0.323 nan 8.190 nan 0.000 0.481 95 T N 1.583 116.146 114.554 0.017 0.000 2.883 95 T HA 0.612 4.962 4.350 -0.000 0.000 0.284 95 T C 1.201 175.928 174.700 0.044 0.000 1.041 95 T CA 0.014 62.151 62.100 0.062 0.000 1.007 95 T CB 1.846 70.744 68.868 0.051 0.000 1.220 95 T HN 0.481 nan 8.240 nan 0.000 0.552 96 G N 0.026 108.869 108.800 0.071 0.000 2.408 96 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.215 96 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.215 96 G C 1.543 176.298 174.900 -0.243 0.000 1.156 96 G CA 0.367 45.494 45.100 0.045 0.000 0.793 96 G HN 0.881 nan 8.290 nan 0.000 0.535 97 R N 0.017 120.345 120.500 -0.286 0.000 2.115 97 R HA 0.102 4.442 4.340 -0.000 0.000 0.226 97 R C 2.309 178.422 176.300 -0.313 0.000 1.100 97 R CA 1.147 56.924 56.100 -0.538 0.000 0.980 97 R CB -0.584 29.582 30.300 -0.224 0.000 0.875 97 R HN 0.335 nan 8.270 nan 0.000 0.445 98 Q N 1.285 120.987 119.800 -0.163 0.000 1.993 98 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 98 Q C 2.155 178.062 176.000 -0.156 0.000 0.984 98 Q CA 1.651 57.391 55.803 -0.105 0.000 0.837 98 Q CB -0.054 28.673 28.738 -0.019 0.000 0.902 98 Q HN 0.406 nan 8.270 nan 0.000 0.423 99 L N 0.257 121.404 121.223 -0.127 0.000 2.083 99 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 99 L C 2.457 179.188 176.870 -0.231 0.000 1.083 99 L CA 1.395 56.115 54.840 -0.200 0.000 0.752 99 L CB -0.438 41.593 42.059 -0.047 0.000 0.899 99 L HN 0.251 nan 8.230 nan 0.000 0.433 100 A N -0.483 122.239 122.820 -0.162 0.000 1.930 100 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 100 A C 2.101 179.611 177.584 -0.123 0.000 1.175 100 A CA 1.896 53.873 52.037 -0.100 0.000 0.627 100 A CB -0.619 18.159 19.000 -0.370 0.000 0.815 100 A HN 0.473 nan 8.150 nan 0.000 0.443 101 N N 0.023 118.598 118.700 -0.207 0.000 2.396 101 N HA -0.078 4.662 4.740 -0.000 0.000 0.180 101 N C 1.373 176.757 175.510 -0.210 0.000 1.028 101 N CA 1.423 54.369 53.050 -0.174 0.000 0.893 101 N CB -0.205 38.183 38.487 -0.165 0.000 0.967 101 N HN 0.188 nan 8.380 nan 0.000 0.440 102 V N 0.044 119.751 119.914 -0.345 0.000 2.488 102 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 102 V C 1.578 177.479 176.094 -0.322 0.000 1.046 102 V CA 1.081 63.081 62.300 -0.501 0.000 1.053 102 V CB -0.724 30.486 31.823 -1.023 0.000 0.679 102 V HN 0.210 nan 8.190 nan 0.000 0.458 103 Y N 0.815 121.006 120.300 -0.183 0.000 2.242 103 Y HA -0.047 4.503 4.550 -0.000 0.000 0.291 103 Y C 2.522 178.372 175.900 -0.083 0.000 1.137 103 Y CA 0.696 58.741 58.100 -0.092 0.000 1.181 103 Y CB -1.047 37.402 38.460 -0.018 0.000 0.989 103 Y HN 0.188 nan 8.280 nan 0.000 0.527 104 A N -0.488 122.367 122.820 0.057 0.000 1.902 104 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 104 A C 2.135 179.697 177.584 -0.036 0.000 1.181 104 A CA 1.912 53.942 52.037 -0.011 0.000 0.623 104 A CB -0.653 18.322 19.000 -0.043 0.000 0.818 104 A HN 0.389 nan 8.150 nan 0.000 0.443 105 Q N -0.777 118.987 119.800 -0.060 0.000 2.167 105 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 105 Q C 2.034 178.005 176.000 -0.049 0.000 0.970 105 Q CA 2.138 57.902 55.803 -0.065 0.000 0.855 105 Q CB -0.384 28.294 28.738 -0.100 0.000 0.911 105 Q HN 0.646 nan 8.270 nan 0.000 0.438 106 T N -0.172 114.357 114.554 -0.041 0.000 2.937 106 T HA 0.038 4.388 4.350 -0.000 0.000 0.260 106 T C 1.568 176.248 174.700 -0.033 0.000 1.051 106 T CA 0.635 62.715 62.100 -0.033 0.000 1.141 106 T CB -0.027 68.841 68.868 -0.000 0.000 0.879 106 T HN 0.174 nan 8.240 nan 0.000 0.459 107 L N 0.720 121.944 121.223 0.001 0.000 2.179 107 L HA 0.130 4.470 4.340 -0.000 0.000 0.208 107 L C 2.889 179.772 176.870 0.022 0.000 1.096 107 L CA 0.893 55.733 54.840 0.001 0.000 0.779 107 L CB -0.616 41.459 42.059 0.026 0.000 0.922 107 L HN 0.343 nan 8.230 nan 0.000 0.443 108 G N -1.251 107.548 108.800 -0.001 0.000 2.422 108 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 108 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 108 G C 1.617 176.564 174.900 0.078 0.000 1.140 108 G CA 1.138 46.252 45.100 0.024 0.000 0.775 108 G HN 0.197 nan 8.290 nan 0.000 0.545 109 T N 0.881 115.451 114.554 0.027 0.000 2.812 109 T HA 0.030 4.380 4.350 -0.000 0.000 0.264 109 T C 2.428 177.136 174.700 0.013 0.000 1.042 109 T CA 0.634 62.743 62.100 0.015 0.000 1.140 109 T CB -0.138 68.719 68.868 -0.018 0.000 0.870 109 T HN 0.236 nan 8.240 nan 0.000 0.445 110 I N 0.338 120.894 120.570 -0.024 0.000 2.179 110 I HA -0.145 4.025 4.170 -0.000 0.000 0.242 110 I C 2.031 178.176 176.117 0.046 0.000 1.088 110 I CA 1.334 62.590 61.300 -0.073 0.000 1.357 110 I CB -0.368 37.455 38.000 -0.296 0.000 1.051 110 I HN 0.197 nan 8.210 nan 0.000 0.409 111 F N 1.372 121.309 119.950 -0.023 0.000 2.202 111 F HA -0.245 4.282 4.527 -0.000 0.000 0.301 111 F C 2.364 178.179 175.800 0.025 0.000 1.082 111 F CA 1.914 59.934 58.000 0.035 0.000 1.313 111 F CB -0.257 38.781 39.000 0.062 0.000 1.024 111 F HN -0.019 nan 8.300 nan 0.000 0.495 112 T N -1.207 113.406 114.554 0.100 0.000 2.925 112 T HA -0.021 4.328 4.350 -0.000 0.000 0.245 112 T C 1.578 176.262 174.700 -0.028 0.000 1.025 112 T CA 1.106 63.219 62.100 0.021 0.000 1.149 112 T CB -0.051 68.866 68.868 0.082 0.000 0.866 112 T HN 0.036 nan 8.240 nan 0.000 0.437 113 E N 1.139 121.331 120.200 -0.012 0.000 2.102 113 E HA 0.159 4.509 4.350 -0.000 0.000 0.190 113 E C 1.050 177.634 176.600 -0.026 0.000 0.971 113 E CA 0.533 56.922 56.400 -0.019 0.000 0.821 113 E CB 0.061 29.754 29.700 -0.011 0.000 0.777 113 E HN 0.473 nan 8.360 nan 0.000 0.460 114 Q N -0.612 119.172 119.800 -0.027 0.000 2.368 114 Q HA 0.347 4.687 4.340 -0.000 0.000 0.237 114 Q C 0.948 176.935 176.000 -0.022 0.000 0.987 114 Q CA 0.071 55.865 55.803 -0.015 0.000 0.896 114 Q CB 1.300 30.037 28.738 -0.001 0.000 1.241 114 Q HN 0.224 nan 8.270 nan 0.000 0.485 115 A N 2.472 125.288 122.820 -0.006 0.000 1.877 115 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 115 A C 0.739 178.314 177.584 -0.016 0.000 1.186 115 A CA 1.393 53.422 52.037 -0.015 0.000 0.620 115 A CB 0.072 19.070 19.000 -0.003 0.000 0.822 115 A HN 0.550 nan 8.150 nan 0.000 0.443 116 K N 0.642 121.055 120.400 0.022 0.000 2.323 116 K HA 0.387 4.707 4.320 -0.000 0.000 0.259 116 K C -2.924 173.738 176.600 0.103 0.000 0.947 116 K CA -2.410 53.901 56.287 0.040 0.000 0.819 116 K CB 1.638 34.170 32.500 0.052 0.000 1.109 116 K HN 0.114 nan 8.250 nan 0.000 0.429 117 P HA 0.022 nan 4.420 nan 0.000 0.274 117 P C -0.906 176.609 177.300 0.359 0.000 1.237 117 P CA -0.291 62.938 63.100 0.215 0.000 0.793 117 P CB 0.427 32.263 31.700 0.228 0.000 0.977 118 Y N 0.525 120.925 120.300 0.167 0.000 2.402 118 Y HA 0.060 4.610 4.550 -0.000 0.000 0.333 118 Y C 1.333 177.320 175.900 0.146 0.000 1.076 118 Y CA -0.227 57.956 58.100 0.138 0.000 1.299 118 Y CB -0.095 38.449 38.460 0.139 0.000 1.197 118 Y HN 0.380 nan 8.280 nan 0.000 0.517 119 E N 3.384 123.687 120.200 0.171 0.000 2.346 119 E HA 0.284 4.634 4.350 -0.000 0.000 0.317 119 E C -0.659 176.029 176.600 0.147 0.000 1.404 119 E CA -0.265 56.200 56.400 0.108 0.000 1.534 119 E CB -0.110 29.616 29.700 0.044 0.000 1.309 119 E HN 0.385 nan 8.360 nan 0.000 0.499 120 V N -2.034 118.008 119.914 0.214 0.000 3.114 120 V HA 0.576 4.696 4.120 -0.000 0.000 0.308 120 V C -0.750 175.440 176.094 0.159 0.000 1.168 120 V CA -1.071 61.348 62.300 0.199 0.000 1.015 120 V CB 2.464 34.435 31.823 0.247 0.000 1.050 120 V HN 0.210 nan 8.190 nan 0.000 0.433 121 E N 1.698 121.926 120.200 0.047 0.000 2.260 121 E HA 0.681 5.031 4.350 -0.000 0.000 0.266 121 E C -1.699 174.815 176.600 -0.144 0.000 0.887 121 E CA -0.656 55.740 56.400 -0.005 0.000 0.777 121 E CB 2.021 31.732 29.700 0.018 0.000 1.205 121 E HN 0.815 nan 8.360 nan 0.000 0.414 122 L N 2.300 123.419 121.223 -0.173 0.000 2.330 122 L HA 0.696 5.036 4.340 -0.000 0.000 0.271 122 L C -0.532 176.201 176.870 -0.229 0.000 1.013 122 L CA -1.198 53.443 54.840 -0.331 0.000 0.816 122 L CB 1.898 43.724 42.059 -0.387 0.000 1.287 122 L HN 0.533 nan 8.230 nan 0.000 0.435 123 C N 2.268 121.393 119.300 -0.291 0.000 2.397 123 C HA 0.748 5.208 4.460 -0.000 0.000 0.325 123 C C -0.491 174.510 174.990 0.017 0.000 1.201 123 C CA -0.332 58.643 59.018 -0.071 0.000 1.377 123 C CB 1.048 28.796 27.740 0.012 0.000 2.038 123 C HN 0.567 nan 8.230 nan 0.000 0.457 124 V N 5.859 125.882 119.914 0.180 0.000 2.384 124 V HA 0.814 4.934 4.120 -0.000 0.000 0.287 124 V C 0.491 176.801 176.094 0.358 0.000 1.020 124 V CA 0.003 62.483 62.300 0.300 0.000 0.850 124 V CB 1.352 33.356 31.823 0.301 0.000 0.987 124 V HN 1.143 nan 8.190 nan 0.000 0.436 125 A N 4.267 127.314 122.820 0.379 0.000 2.374 125 A HA 0.890 5.210 4.320 -0.000 0.000 0.317 125 A C -0.675 177.085 177.584 0.293 0.000 1.094 125 A CA -0.613 51.611 52.037 0.312 0.000 0.765 125 A CB 1.685 20.846 19.000 0.268 0.000 1.268 125 A HN 0.796 nan 8.150 nan 0.000 0.438 126 E N 0.921 121.252 120.200 0.219 0.000 2.292 126 E HA 0.578 4.928 4.350 -0.000 0.000 0.272 126 E C -1.052 175.614 176.600 0.110 0.000 0.881 126 E CA -0.681 55.824 56.400 0.176 0.000 0.754 126 E CB 2.059 31.869 29.700 0.184 0.000 1.201 126 E HN 0.785 nan 8.360 nan 0.000 0.425 127 V N 0.393 120.354 119.914 0.079 0.000 3.177 127 V HA 0.916 5.036 4.120 -0.000 0.000 0.319 127 V C 0.221 176.317 176.094 0.003 0.000 1.125 127 V CA -0.599 61.724 62.300 0.038 0.000 1.029 127 V CB 1.167 33.012 31.823 0.036 0.000 1.119 127 V HN 0.806 nan 8.190 nan 0.000 0.452 128 A N 0.362 123.189 122.820 0.012 0.000 2.366 128 A HA 0.416 4.736 4.320 -0.000 0.000 0.249 128 A C 0.347 177.943 177.584 0.019 0.000 1.084 128 A CA -0.304 51.755 52.037 0.035 0.000 0.794 128 A CB -0.368 18.660 19.000 0.048 0.000 1.034 128 A HN 1.001 nan 8.150 nan 0.000 0.491 129 H N -0.792 118.331 119.070 0.088 0.000 2.603 129 H HA 0.091 4.647 4.556 -0.000 0.000 0.370 129 H C -0.597 174.810 175.328 0.132 0.000 1.225 129 H CA 0.407 56.527 56.048 0.119 0.000 1.410 129 H CB 0.417 30.243 29.762 0.107 0.000 1.495 129 H HN 0.661 nan 8.280 nan 0.000 0.602 130 Y N 0.447 120.843 120.300 0.160 0.000 2.805 130 Y HA 0.022 4.571 4.550 -0.000 0.000 0.331 130 Y C 1.350 177.299 175.900 0.081 0.000 1.241 130 Y CA 1.257 59.413 58.100 0.094 0.000 1.546 130 Y CB -0.142 38.365 38.460 0.079 0.000 1.248 130 Y HN 0.957 nan 8.280 nan 0.000 0.559 131 G N 3.805 112.300 108.800 -0.509 0.000 2.148 131 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.254 131 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.254 131 G C -0.013 174.798 174.900 -0.149 0.000 0.981 131 G CA 0.271 45.127 45.100 -0.407 0.000 0.670 131 G HN 0.620 nan 8.290 nan 0.000 0.528 132 E N -0.090 120.075 120.200 -0.059 0.000 2.221 132 E HA 0.566 4.916 4.350 -0.000 0.000 0.268 132 E C -0.533 176.063 176.600 -0.006 0.000 0.933 132 E CA -0.527 55.870 56.400 -0.004 0.000 0.809 132 E CB 1.283 31.021 29.700 0.064 0.000 1.190 132 E HN 0.098 nan 8.360 nan 0.000 0.406 133 T N 2.743 117.296 114.554 -0.002 0.000 2.770 133 T HA 0.385 4.735 4.350 -0.000 0.000 0.297 133 T C -0.458 174.249 174.700 0.012 0.000 0.997 133 T CA -0.502 61.595 62.100 -0.004 0.000 0.949 133 T CB 0.405 69.266 68.868 -0.011 0.000 0.941 133 T HN 0.277 nan 8.240 nan 0.000 0.457 134 K N 2.412 122.820 120.400 0.014 0.000 2.561 134 K HA 0.424 4.744 4.320 -0.000 0.000 0.254 134 K C -0.951 175.655 176.600 0.011 0.000 0.942 134 K CA -0.920 55.380 56.287 0.021 0.000 0.818 134 K CB 2.009 34.537 32.500 0.046 0.000 1.306 134 K HN 0.425 nan 8.250 nan 0.000 0.435 135 R N 3.931 124.435 120.500 0.006 0.000 2.442 135 R HA 0.234 4.574 4.340 -0.000 0.000 0.291 135 R C -2.335 173.962 176.300 -0.005 0.000 1.069 135 R CA -0.860 55.239 56.100 -0.002 0.000 1.022 135 R CB 0.451 30.746 30.300 -0.008 0.000 0.976 135 R HN 0.323 nan 8.270 nan 0.000 0.443 136 P HA -0.031 nan 4.420 nan 0.000 0.266 136 P C -1.164 176.115 177.300 -0.036 0.000 1.195 136 P CA 0.366 63.462 63.100 -0.007 0.000 0.768 136 P CB 0.613 32.307 31.700 -0.009 0.000 0.838 137 E N 1.837 122.023 120.200 -0.023 0.000 2.171 137 E HA 0.498 4.848 4.350 -0.000 0.000 0.271 137 E C -0.970 175.547 176.600 -0.137 0.000 0.916 137 E CA -0.609 55.721 56.400 -0.117 0.000 0.774 137 E CB 0.985 30.673 29.700 -0.021 0.000 1.128 137 E HN 0.225 nan 8.360 nan 0.000 0.403 138 L N 3.246 124.272 121.223 -0.328 0.000 2.385 138 L HA 0.450 4.790 4.340 -0.000 0.000 0.273 138 L C -1.353 175.268 176.870 -0.415 0.000 0.990 138 L CA -0.512 54.197 54.840 -0.219 0.000 0.821 138 L CB 0.921 42.887 42.059 -0.154 0.000 1.279 138 L HN 0.499 nan 8.230 nan 0.000 0.412 139 Y N 1.626 121.923 120.300 -0.005 0.000 2.409 139 Y HA 0.635 5.185 4.550 -0.000 0.000 0.343 139 Y C -0.079 175.805 175.900 -0.027 0.000 0.973 139 Y CA -0.745 57.345 58.100 -0.017 0.000 1.064 139 Y CB 2.060 40.527 38.460 0.012 0.000 1.207 139 Y HN 0.434 nan 8.280 nan 0.000 0.452 140 R N 3.522 124.070 120.500 0.080 0.000 2.387 140 R HA 0.695 5.035 4.340 -0.000 0.000 0.314 140 R C -1.957 174.349 176.300 0.009 0.000 0.958 140 R CA -0.640 55.467 56.100 0.012 0.000 0.846 140 R CB 0.587 30.866 30.300 -0.036 0.000 1.147 140 R HN 0.731 nan 8.270 nan 0.000 0.447 141 I N 3.668 124.228 120.570 -0.017 0.000 2.406 141 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 141 I C 0.370 176.442 176.117 -0.076 0.000 0.999 141 I CA -0.367 60.910 61.300 -0.038 0.000 1.124 141 I CB 2.119 40.116 38.000 -0.005 0.000 1.289 141 I HN 0.659 nan 8.210 nan 0.000 0.441 142 T N 1.208 115.680 114.554 -0.137 0.000 2.936 142 T HA 0.334 4.684 4.350 -0.000 0.000 0.282 142 T C 1.236 175.800 174.700 -0.226 0.000 1.003 142 T CA -0.470 61.511 62.100 -0.198 0.000 1.005 142 T CB 0.641 69.277 68.868 -0.387 0.000 1.097 142 T HN 0.595 nan 8.240 nan 0.000 0.532 143 Y N 0.676 120.950 120.300 -0.043 0.000 2.271 143 Y HA -0.172 4.378 4.550 -0.000 0.000 0.284 143 Y C 1.649 177.459 175.900 -0.149 0.000 1.189 143 Y CA 1.640 59.737 58.100 -0.006 0.000 1.229 143 Y CB -1.126 37.380 38.460 0.077 0.000 0.973 143 Y HN 0.679 nan 8.280 nan 0.000 0.537 144 D N -1.062 118.911 120.400 -0.711 0.000 2.360 144 D HA 0.179 4.819 4.640 -0.000 0.000 0.210 144 D C 1.747 177.765 176.300 -0.470 0.000 1.047 144 D CA 0.619 54.052 54.000 -0.945 0.000 0.854 144 D CB 0.094 40.109 40.800 -1.308 0.000 0.936 144 D HN 0.558 nan 8.370 nan 0.000 0.514 145 G N -0.111 108.505 108.800 -0.307 0.000 2.148 145 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.203 145 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.203 145 G C 0.057 174.856 174.900 -0.168 0.000 0.993 145 G CA 0.042 45.039 45.100 -0.173 0.000 0.661 145 G HN 0.344 nan 8.290 nan 0.000 0.518 146 S N 0.065 115.626 115.700 -0.232 0.000 2.548 146 S HA 0.620 5.090 4.470 -0.000 0.000 0.277 146 S C 0.172 174.699 174.600 -0.120 0.000 1.315 146 S CA -0.065 58.027 58.200 -0.180 0.000 1.050 146 S CB 1.600 64.663 63.200 -0.227 0.000 0.918 146 S HN 0.709 nan 8.310 nan 0.000 0.497 147 I N 2.574 123.101 120.570 -0.072 0.000 2.465 147 I HA 0.709 4.879 4.170 -0.000 0.000 0.291 147 I C -0.733 175.382 176.117 -0.003 0.000 1.014 147 I CA -0.689 60.601 61.300 -0.017 0.000 1.093 147 I CB 1.150 39.153 38.000 0.005 0.000 1.267 147 I HN 0.664 nan 8.210 nan 0.000 0.431 148 A N 5.462 128.287 122.820 0.008 0.000 2.356 148 A HA 0.441 4.761 4.320 -0.000 0.000 0.310 148 A C -1.279 176.280 177.584 -0.041 0.000 1.075 148 A CA -0.591 51.430 52.037 -0.028 0.000 0.746 148 A CB 1.248 20.207 19.000 -0.069 0.000 1.221 148 A HN 0.686 nan 8.150 nan 0.000 0.443 149 D N 2.291 122.637 120.400 -0.090 0.000 2.411 149 D HA 0.225 4.865 4.640 -0.000 0.000 0.225 149 D C -0.492 175.646 176.300 -0.269 0.000 1.156 149 D CA 0.148 54.007 54.000 -0.234 0.000 0.874 149 D CB 0.629 41.319 40.800 -0.184 0.000 1.034 149 D HN 0.386 nan 8.370 nan 0.000 0.502 150 E N 4.129 124.140 120.200 -0.316 0.000 2.200 150 E HA 0.209 4.559 4.350 -0.000 0.000 0.283 150 E C -1.669 174.700 176.600 -0.386 0.000 1.015 150 E CA -1.839 54.357 56.400 -0.340 0.000 0.819 150 E CB 1.605 31.113 29.700 -0.319 0.000 1.081 150 E HN 0.326 nan 8.360 nan 0.000 0.397 151 P HA 0.041 nan 4.420 nan 0.000 0.224 151 P C 0.520 177.498 177.300 -0.536 0.000 1.157 151 P CA 1.071 63.854 63.100 -0.528 0.000 0.799 151 P CB 0.399 31.687 31.700 -0.686 0.000 0.809 152 H N -2.424 116.440 119.070 -0.342 0.000 2.426 152 H HA 0.306 4.862 4.556 -0.000 0.000 0.286 152 H C 0.307 175.447 175.328 -0.313 0.000 0.990 152 H CA -0.071 55.755 56.048 -0.370 0.000 1.237 152 H CB 0.319 29.719 29.762 -0.603 0.000 1.466 152 H HN 0.070 nan 8.280 nan 0.000 0.525 153 F N -1.111 118.705 119.950 -0.224 0.000 2.668 153 F HA 0.666 5.193 4.527 -0.000 0.000 0.309 153 F C -1.789 173.929 175.800 -0.137 0.000 1.117 153 F CA -1.525 56.362 58.000 -0.189 0.000 0.951 153 F CB 1.232 40.092 39.000 -0.233 0.000 1.323 153 F HN -0.314 nan 8.300 nan 0.000 0.451 154 V N 1.973 121.959 119.914 0.120 0.000 2.709 154 V HA 0.745 4.865 4.120 -0.000 0.000 0.308 154 V C -1.073 175.094 176.094 0.120 0.000 1.062 154 V CA -0.846 61.487 62.300 0.056 0.000 0.901 154 V CB 1.865 33.684 31.823 -0.007 0.000 1.003 154 V HN 0.801 nan 8.190 nan 0.000 0.425 155 V N 5.511 125.490 119.914 0.108 0.000 2.483 155 V HA 0.621 4.740 4.120 -0.000 0.000 0.297 155 V C -0.382 175.736 176.094 0.041 0.000 1.027 155 V CA -0.344 62.005 62.300 0.080 0.000 0.855 155 V CB 1.700 33.581 31.823 0.097 0.000 0.995 155 V HN 0.892 nan 8.190 nan 0.000 0.424 156 M N 2.919 122.531 119.600 0.019 0.000 2.518 156 M HA 0.823 5.303 4.480 -0.000 0.000 0.300 156 M C 0.303 176.605 176.300 0.004 0.000 1.175 156 M CA -0.262 55.039 55.300 0.002 0.000 0.890 156 M CB 2.411 34.988 32.600 -0.038 0.000 1.710 156 M HN 0.945 nan 8.290 nan 0.000 0.453 157 G N 0.935 109.745 108.800 0.017 0.000 2.731 157 G HA2 0.301 4.261 3.960 -0.000 0.000 0.686 157 G HA3 0.301 4.261 3.960 -0.000 0.000 0.686 157 G C 0.160 175.077 174.900 0.028 0.000 1.395 157 G CA -0.150 44.965 45.100 0.025 0.000 0.870 157 G HN 1.636 nan 8.290 nan 0.000 0.591 158 G N 0.095 108.914 108.800 0.032 0.000 2.556 158 G HA2 0.159 4.119 3.960 -0.000 0.000 0.283 158 G HA3 0.159 4.119 3.960 -0.000 0.000 0.283 158 G C 0.432 175.347 174.900 0.026 0.000 1.177 158 G CA 0.973 46.089 45.100 0.028 0.000 0.978 158 G HN 2.392 nan 8.290 nan 0.000 0.554 159 T N 0.957 115.524 114.554 0.022 0.000 2.781 159 T HA 0.570 4.920 4.350 -0.000 0.000 0.305 159 T C 1.360 176.073 174.700 0.022 0.000 1.001 159 T CA 0.494 62.607 62.100 0.021 0.000 0.950 159 T CB 1.365 70.243 68.868 0.016 0.000 0.955 159 T HN 0.659 nan 8.240 nan 0.000 0.471 160 T N 2.381 116.952 114.554 0.028 0.000 2.737 160 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 160 T C 2.039 176.758 174.700 0.033 0.000 1.038 160 T CA 0.977 63.098 62.100 0.034 0.000 1.144 160 T CB 0.006 68.899 68.868 0.041 0.000 0.866 160 T HN 0.556 nan 8.240 nan 0.000 0.434 161 E N 1.004 121.222 120.200 0.029 0.000 2.058 161 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 161 E C -0.402 176.208 176.600 0.017 0.000 0.997 161 E CA 1.389 57.806 56.400 0.028 0.000 0.801 161 E CB -1.530 28.185 29.700 0.024 0.000 0.746 161 E HN 0.424 nan 8.360 nan 0.000 0.450 162 P HA -0.079 nan 4.420 nan 0.000 0.218 162 P C 1.521 178.812 177.300 -0.014 0.000 1.149 162 P CA 1.021 64.121 63.100 -0.001 0.000 0.817 162 P CB -0.043 31.657 31.700 -0.000 0.000 0.785 163 I N -1.154 119.408 120.570 -0.014 0.000 2.406 163 I HA -0.114 4.056 4.170 -0.000 0.000 0.249 163 I C 2.258 178.335 176.117 -0.067 0.000 1.122 163 I CA 0.991 62.269 61.300 -0.037 0.000 1.431 163 I CB -0.700 37.288 38.000 -0.021 0.000 1.087 163 I HN -0.111 nan 8.210 nan 0.000 0.424 164 A N 1.125 123.936 122.820 -0.015 0.000 1.930 164 A HA -0.152 4.168 4.320 -0.000 0.000 0.217 164 A C 2.038 179.615 177.584 -0.012 0.000 1.175 164 A CA 1.560 53.612 52.037 0.026 0.000 0.627 164 A CB -0.483 18.591 19.000 0.123 0.000 0.815 164 A HN 0.375 nan 8.150 nan 0.000 0.443 165 N N 0.391 119.086 118.700 -0.008 0.000 2.250 165 N HA -0.009 4.731 4.740 -0.000 0.000 0.181 165 N C 1.745 177.228 175.510 -0.045 0.000 1.017 165 N CA 1.340 54.386 53.050 -0.007 0.000 0.866 165 N CB -0.481 38.009 38.487 0.005 0.000 0.985 165 N HN 0.432 nan 8.380 nan 0.000 0.429 166 A N 0.135 122.914 122.820 -0.067 0.000 2.119 166 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 166 A C 1.999 179.505 177.584 -0.130 0.000 1.153 166 A CA 0.689 52.679 52.037 -0.078 0.000 0.692 166 A CB -0.165 18.797 19.000 -0.065 0.000 0.799 166 A HN 0.145 nan 8.150 nan 0.000 0.458 167 L N -1.311 119.770 121.223 -0.236 0.000 2.357 167 L HA 0.249 4.589 4.340 -0.000 0.000 0.211 167 L C 1.950 178.585 176.870 -0.392 0.000 1.075 167 L CA 1.356 55.941 54.840 -0.424 0.000 0.830 167 L CB -0.320 41.247 42.059 -0.820 0.000 0.996 167 L HN 0.244 nan 8.230 nan 0.000 0.467 168 K N -0.637 119.627 120.400 -0.226 0.000 2.209 168 K HA -0.126 4.194 4.320 -0.000 0.000 0.204 168 K C 1.729 178.354 176.600 0.042 0.000 1.048 168 K CA 1.160 57.464 56.287 0.027 0.000 0.940 168 K CB 0.229 32.795 32.500 0.110 0.000 0.729 168 K HN 0.353 nan 8.250 nan 0.000 0.451 169 E N -0.417 119.780 120.200 -0.005 0.000 2.057 169 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 169 E C 1.810 178.413 176.600 0.004 0.000 0.969 169 E CA 1.205 57.608 56.400 0.005 0.000 0.812 169 E CB 0.116 29.810 29.700 -0.010 0.000 0.777 169 E HN 0.252 nan 8.360 nan 0.000 0.455 170 S N 0.114 115.804 115.700 -0.016 0.000 2.603 170 S HA -0.052 4.418 4.470 -0.000 0.000 0.220 170 S C 0.628 175.224 174.600 -0.006 0.000 0.967 170 S CA -0.291 57.896 58.200 -0.022 0.000 0.920 170 S CB -0.527 62.649 63.200 -0.041 0.000 0.773 170 S HN 0.154 nan 8.310 nan 0.000 0.529 171 Y N 2.845 123.083 120.300 -0.103 0.000 2.511 171 Y HA 0.441 4.991 4.550 -0.000 0.000 0.332 171 Y C 0.159 176.023 175.900 -0.060 0.000 1.177 171 Y CA -0.681 57.368 58.100 -0.085 0.000 1.422 171 Y CB 0.213 38.635 38.460 -0.064 0.000 1.271 171 Y HN 0.310 nan 8.280 nan 0.000 0.550 172 A N 6.070 128.410 122.820 -0.800 0.000 2.356 172 A HA 0.381 4.701 4.320 -0.000 0.000 0.310 172 A C 0.646 177.696 177.584 -0.890 0.000 1.075 172 A CA -0.670 51.008 52.037 -0.599 0.000 0.746 172 A CB 0.985 19.797 19.000 -0.314 0.000 1.221 172 A HN 0.865 nan 8.150 nan 0.000 0.443 173 E N 1.241 121.134 120.200 -0.513 0.000 2.077 173 E HA -0.143 4.206 4.350 -0.000 0.000 0.193 173 E C 0.076 176.592 176.600 -0.140 0.000 0.989 173 E CA 1.289 57.526 56.400 -0.271 0.000 0.800 173 E CB 0.153 29.823 29.700 -0.050 0.000 0.746 173 E HN 0.679 nan 8.360 nan 0.000 0.452 174 N N -0.094 118.537 118.700 -0.115 0.000 2.389 174 N HA 0.171 4.911 4.740 -0.000 0.000 0.260 174 N C -0.975 174.522 175.510 -0.022 0.000 1.191 174 N CA -0.048 52.976 53.050 -0.044 0.000 0.885 174 N CB 0.808 39.277 38.487 -0.030 0.000 1.162 174 N HN 0.045 nan 8.380 nan 0.000 0.512 175 A N 0.384 123.172 122.820 -0.053 0.000 2.540 175 A HA 0.290 4.610 4.320 -0.000 0.000 0.239 175 A C 0.897 178.530 177.584 0.082 0.000 1.061 175 A CA -0.217 51.803 52.037 -0.028 0.000 0.758 175 A CB -0.017 18.927 19.000 -0.094 0.000 0.991 175 A HN 0.402 nan 8.150 nan 0.000 0.502 176 S N 2.017 117.743 115.700 0.044 0.000 2.608 176 S HA 0.224 4.694 4.470 -0.000 0.000 0.261 176 S C 1.093 175.690 174.600 -0.005 0.000 1.314 176 S CA -0.021 58.225 58.200 0.076 0.000 0.992 176 S CB 0.456 63.671 63.200 0.026 0.000 0.935 176 S HN 1.155 nan 8.310 nan 0.000 0.564 177 L N 1.442 122.645 121.223 -0.033 0.000 2.046 177 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 177 L C 2.758 179.504 176.870 -0.207 0.000 1.077 177 L CA 2.757 57.418 54.840 -0.299 0.000 0.747 177 L CB -1.802 40.145 42.059 -0.188 0.000 0.896 177 L HN 1.105 nan 8.230 nan 0.000 0.432 178 T N -3.884 110.608 114.554 -0.103 0.000 2.788 178 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 178 T C 1.783 176.432 174.700 -0.085 0.000 1.044 178 T CA 1.562 63.613 62.100 -0.082 0.000 1.139 178 T CB -0.670 68.169 68.868 -0.048 0.000 0.867 178 T HN 0.454 nan 8.240 nan 0.000 0.454 179 D N 1.537 121.889 120.400 -0.079 0.000 2.084 179 D HA 0.019 4.659 4.640 -0.000 0.000 0.196 179 D C 2.556 178.802 176.300 -0.089 0.000 0.985 179 D CA 1.463 55.420 54.000 -0.072 0.000 0.826 179 D CB -0.312 40.453 40.800 -0.058 0.000 0.978 179 D HN 0.578 nan 8.370 nan 0.000 0.456 180 A N 1.540 124.291 122.820 -0.116 0.000 1.972 180 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 180 A C 2.180 179.692 177.584 -0.120 0.000 1.169 180 A CA 0.654 52.622 52.037 -0.116 0.000 0.635 180 A CB -0.555 18.358 19.000 -0.145 0.000 0.810 180 A HN 0.228 nan 8.150 nan 0.000 0.446 181 L N -0.427 120.707 121.223 -0.150 0.000 2.027 181 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 181 L C 2.547 179.372 176.870 -0.073 0.000 1.074 181 L CA 2.265 57.035 54.840 -0.116 0.000 0.745 181 L CB -0.735 41.251 42.059 -0.122 0.000 0.898 181 L HN 0.535 nan 8.230 nan 0.000 0.433 182 R N -0.060 120.399 120.500 -0.069 0.000 2.096 182 R HA -0.161 4.179 4.340 -0.000 0.000 0.235 182 R C 2.289 178.560 176.300 -0.049 0.000 1.127 182 R CA 1.491 57.560 56.100 -0.052 0.000 0.968 182 R CB -0.208 30.063 30.300 -0.049 0.000 0.861 182 R HN 0.417 nan 8.270 nan 0.000 0.440 183 I N 0.415 120.952 120.570 -0.054 0.000 2.315 183 I HA -0.186 3.984 4.170 -0.000 0.000 0.248 183 I C 2.452 178.538 176.117 -0.051 0.000 1.117 183 I CA 1.105 62.375 61.300 -0.051 0.000 1.404 183 I CB -0.230 37.741 38.000 -0.049 0.000 1.071 183 I HN 0.268 nan 8.210 nan 0.000 0.419 184 A N 0.295 123.087 122.820 -0.047 0.000 1.897 184 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 184 A C 2.379 179.942 177.584 -0.036 0.000 1.181 184 A CA 1.232 53.243 52.037 -0.043 0.000 0.620 184 A CB -0.755 18.225 19.000 -0.033 0.000 0.821 184 A HN 0.205 nan 8.150 nan 0.000 0.443 185 V N -0.008 119.887 119.914 -0.033 0.000 2.358 185 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 185 V C 3.022 179.101 176.094 -0.026 0.000 1.047 185 V CA 1.795 64.080 62.300 -0.024 0.000 1.035 185 V CB -1.218 30.591 31.823 -0.023 0.000 0.658 185 V HN 0.585 nan 8.190 nan 0.000 0.452 186 A N 0.140 122.941 122.820 -0.033 0.000 1.902 186 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 186 A C 2.370 179.933 177.584 -0.036 0.000 1.181 186 A CA 2.007 54.024 52.037 -0.032 0.000 0.623 186 A CB -0.688 18.291 19.000 -0.036 0.000 0.818 186 A HN 0.565 nan 8.150 nan 0.000 0.443 187 A N -1.252 121.539 122.820 -0.048 0.000 2.014 187 A HA 0.142 4.462 4.320 -0.000 0.000 0.218 187 A C 1.982 179.539 177.584 -0.046 0.000 1.163 187 A CA 1.384 53.385 52.037 -0.060 0.000 0.652 187 A CB -0.366 18.576 19.000 -0.097 0.000 0.808 187 A HN 0.454 nan 8.150 nan 0.000 0.449 188 L N -1.015 120.188 121.223 -0.033 0.000 2.240 188 L HA 0.168 4.508 4.340 -0.000 0.000 0.211 188 L C 1.930 178.792 176.870 -0.013 0.000 1.106 188 L CA 1.256 56.085 54.840 -0.019 0.000 0.793 188 L CB -0.246 41.807 42.059 -0.010 0.000 0.927 188 L HN 0.348 nan 8.230 nan 0.000 0.446 189 R N -0.856 119.635 120.500 -0.016 0.000 2.568 189 R HA 0.323 4.663 4.340 -0.000 0.000 0.288 189 R C 0.667 176.959 176.300 -0.014 0.000 1.077 189 R CA 0.528 56.621 56.100 -0.012 0.000 1.102 189 R CB 0.089 30.383 30.300 -0.011 0.000 1.278 189 R HN 0.245 nan 8.270 nan 0.000 0.560 190 A N -0.879 121.931 122.820 -0.016 0.000 2.571 190 A HA 0.477 4.797 4.320 -0.000 0.000 0.274 190 A C 0.272 177.849 177.584 -0.012 0.000 1.196 190 A CA 0.114 52.142 52.037 -0.017 0.000 0.957 190 A CB 0.812 19.797 19.000 -0.025 0.000 1.150 190 A HN 0.404 nan 8.150 nan 0.000 0.539 205 V N 1.491 121.406 119.914 0.001 0.000 2.324 205 V HA -0.214 3.906 4.120 -0.000 0.000 0.250 205 V C 3.115 179.214 176.094 0.008 0.000 1.060 205 V CA 3.111 65.414 62.300 0.004 0.000 1.042 205 V CB -0.721 31.104 31.823 0.002 0.000 0.650 205 V HN 1.125 nan 8.190 nan 0.000 0.450 206 A N 0.029 122.853 122.820 0.006 0.000 2.239 206 A HA -0.026 4.294 4.320 -0.000 0.000 0.209 206 A C 2.000 179.590 177.584 0.009 0.000 1.171 206 A CA 1.416 53.457 52.037 0.007 0.000 0.768 206 A CB -0.342 18.660 19.000 0.004 0.000 0.790 206 A HN 0.717 nan 8.150 nan 0.000 0.478 207 S N -1.671 114.035 115.700 0.011 0.000 2.819 207 S HA 0.577 5.047 4.470 -0.000 0.000 0.249 207 S C -0.173 174.440 174.600 0.020 0.000 1.030 207 S CA -0.468 57.740 58.200 0.014 0.000 1.052 207 S CB -0.240 62.966 63.200 0.011 0.000 1.017 207 S HN 0.213 nan 8.310 nan 0.000 0.576 208 L N 1.471 122.707 121.223 0.022 0.000 2.408 208 L HA 0.602 4.941 4.340 -0.000 0.000 0.268 208 L C -0.645 176.248 176.870 0.038 0.000 0.986 208 L CA -0.390 54.467 54.840 0.029 0.000 0.820 208 L CB 2.435 44.506 42.059 0.020 0.000 1.303 208 L HN 0.224 nan 8.230 nan 0.000 0.411 209 E N 2.489 122.721 120.200 0.053 0.000 2.155 209 E HA 0.553 4.903 4.350 -0.000 0.000 0.264 209 E C -1.726 174.919 176.600 0.075 0.000 0.886 209 E CA -0.506 55.935 56.400 0.068 0.000 0.752 209 E CB 2.082 31.836 29.700 0.090 0.000 1.133 209 E HN 0.289 nan 8.360 nan 0.000 0.414 210 V N 2.576 122.525 119.914 0.059 0.000 2.604 210 V HA 0.863 4.983 4.120 -0.000 0.000 0.305 210 V C -0.540 175.571 176.094 0.028 0.000 1.043 210 V CA -0.523 61.810 62.300 0.055 0.000 0.888 210 V CB 1.596 33.430 31.823 0.020 0.000 0.995 210 V HN 0.794 nan 8.190 nan 0.000 0.429 211 A N 3.583 126.434 122.820 0.052 0.000 2.594 211 A HA 0.928 5.248 4.320 -0.000 0.000 0.295 211 A C -1.086 176.526 177.584 0.046 0.000 1.071 211 A CA -0.474 51.508 52.037 -0.091 0.000 0.685 211 A CB 2.104 20.932 19.000 -0.287 0.000 1.285 211 A HN 1.537 nan 8.150 nan 0.000 0.405 212 V N -0.912 118.949 119.914 -0.089 0.000 2.864 212 V HA 0.781 4.901 4.120 -0.000 0.000 0.314 212 V C -0.561 175.582 176.094 0.083 0.000 1.073 212 V CA -0.853 61.505 62.300 0.096 0.000 0.956 212 V CB 1.771 33.679 31.823 0.143 0.000 1.023 212 V HN 0.776 nan 8.190 nan 0.000 0.435 213 L N 2.520 123.883 121.223 0.234 0.000 2.360 213 L HA 0.431 4.771 4.340 -0.000 0.000 0.265 213 L C -0.414 176.541 176.870 0.141 0.000 1.066 213 L CA -0.197 54.787 54.840 0.239 0.000 0.929 213 L CB 0.753 42.999 42.059 0.313 0.000 1.306 213 L HN 0.810 nan 8.230 nan 0.000 0.434 214 D N 2.442 122.909 120.400 0.112 0.000 2.352 214 D HA 0.161 4.801 4.640 -0.000 0.000 0.245 214 D C 1.026 177.370 176.300 0.073 0.000 1.224 214 D CA -0.027 54.022 54.000 0.082 0.000 0.879 214 D CB 1.742 42.593 40.800 0.085 0.000 1.057 214 D HN 0.518 nan 8.370 nan 0.000 0.491 215 A N 4.370 127.212 122.820 0.037 0.000 2.248 215 A HA -0.134 4.186 4.320 -0.000 0.000 0.210 215 A C 1.769 179.431 177.584 0.130 0.000 1.174 215 A CA 0.518 52.591 52.037 0.059 0.000 0.750 215 A CB -0.359 18.644 19.000 0.004 0.000 0.780 215 A HN 0.678 nan 8.150 nan 0.000 0.478 216 N N -0.277 118.505 118.700 0.136 0.000 2.280 216 N HA 0.030 4.770 4.740 -0.000 0.000 0.192 216 N C -0.067 175.577 175.510 0.224 0.000 1.109 216 N CA -0.080 53.106 53.050 0.226 0.000 0.855 216 N CB 0.179 38.754 38.487 0.147 0.000 0.974 216 N HN 0.460 nan 8.380 nan 0.000 0.482 217 R N 0.892 121.465 120.500 0.122 0.000 2.410 217 R HA 0.194 4.534 4.340 -0.000 0.000 0.288 217 R C -1.589 174.655 176.300 -0.093 0.000 1.051 217 R CA -1.542 54.558 56.100 -0.001 0.000 1.021 217 R CB 0.849 31.162 30.300 0.023 0.000 1.032 217 R HN 0.005 nan 8.270 nan 0.000 0.481 218 P HA -0.203 nan 4.420 nan 0.000 0.216 218 P C 0.736 177.977 177.300 -0.098 0.000 1.157 218 P CA 1.620 64.465 63.100 -0.424 0.000 0.880 218 P CB 0.285 31.771 31.700 -0.357 0.000 0.791 219 R N -2.515 117.961 120.500 -0.041 0.000 3.609 219 R HA 0.225 4.565 4.340 -0.000 0.000 0.149 219 R C 0.200 176.513 176.300 0.022 0.000 0.948 219 R CA -0.173 55.937 56.100 0.018 0.000 1.014 219 R CB 0.506 30.806 30.300 -0.000 0.000 1.404 219 R HN -0.127 nan 8.270 nan 0.000 0.493 220 R N 1.150 121.657 120.500 0.011 0.000 2.272 220 R HA 0.248 4.587 4.340 -0.000 0.000 0.334 220 R C 0.436 176.787 176.300 0.085 0.000 1.117 220 R CA 0.183 56.307 56.100 0.040 0.000 0.966 220 R CB 1.429 31.749 30.300 0.033 0.000 1.049 220 R HN 0.356 nan 8.270 nan 0.000 0.477 221 A N 4.377 127.267 122.820 0.117 0.000 2.014 221 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 221 A C 0.592 178.289 177.584 0.188 0.000 1.163 221 A CA 0.403 52.523 52.037 0.139 0.000 0.652 221 A CB -0.063 19.019 19.000 0.137 0.000 0.808 221 A HN 0.629 nan 8.150 nan 0.000 0.449 222 F N 0.993 120.993 119.950 0.085 0.000 2.543 222 F HA 0.425 4.952 4.527 -0.000 0.000 0.375 222 F C 0.661 176.510 175.800 0.081 0.000 1.075 222 F CA 0.182 58.242 58.000 0.100 0.000 1.225 222 F CB 0.286 39.337 39.000 0.085 0.000 1.099 222 F HN 0.139 nan 8.300 nan 0.000 0.561 223 R N 5.981 126.210 120.500 -0.451 0.000 2.548 223 R HA 0.397 4.737 4.340 -0.000 0.000 0.280 223 R C -1.131 174.911 176.300 -0.430 0.000 1.061 223 R CA -0.881 55.059 56.100 -0.266 0.000 0.915 223 R CB 1.389 31.631 30.300 -0.096 0.000 1.210 223 R HN 0.729 nan 8.270 nan 0.000 0.442 224 R N 3.790 124.149 120.500 -0.234 0.000 2.349 224 R HA 0.423 4.763 4.340 -0.000 0.000 0.299 224 R C -0.313 175.944 176.300 -0.072 0.000 1.027 224 R CA -0.404 55.606 56.100 -0.151 0.000 0.958 224 R CB 1.140 31.435 30.300 -0.008 0.000 1.047 224 R HN 0.454 nan 8.270 nan 0.000 0.468 225 I N 3.006 123.543 120.570 -0.055 0.000 2.371 225 I HA 0.187 4.357 4.170 -0.000 0.000 0.282 225 I C 0.102 176.213 176.117 -0.009 0.000 1.031 225 I CA -0.352 60.931 61.300 -0.029 0.000 1.180 225 I CB 1.343 39.323 38.000 -0.034 0.000 1.336 225 I HN 0.648 nan 8.210 nan 0.000 0.467 226 T N 1.188 115.742 114.554 -0.000 0.000 2.930 226 T HA 0.787 5.137 4.350 -0.000 0.000 0.290 226 T C 0.822 175.526 174.700 0.006 0.000 1.052 226 T CA -0.066 62.040 62.100 0.009 0.000 1.017 226 T CB 1.922 70.801 68.868 0.019 0.000 1.137 226 T HN 0.787 nan 8.240 nan 0.000 0.511 227 G N 1.513 110.318 108.800 0.008 0.000 2.690 227 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.334 227 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.334 227 G C 1.352 176.253 174.900 0.002 0.000 1.250 227 G CA 1.549 46.653 45.100 0.006 0.000 0.994 227 G HN 1.461 nan 8.290 nan 0.000 0.549 228 S N 0.513 116.214 115.700 0.002 0.000 2.370 228 S HA 0.022 4.492 4.470 -0.000 0.000 0.226 228 S C 2.766 177.365 174.600 -0.002 0.000 1.033 228 S CA 2.321 60.522 58.200 0.001 0.000 1.011 228 S CB -0.667 62.534 63.200 0.002 0.000 0.852 228 S HN 1.756 nan 8.310 nan 0.000 0.457 229 A N 0.590 123.409 122.820 -0.002 0.000 2.014 229 A HA 0.117 4.436 4.320 -0.000 0.000 0.218 229 A C 2.049 179.628 177.584 -0.009 0.000 1.163 229 A CA 1.274 53.309 52.037 -0.004 0.000 0.652 229 A CB -0.549 18.449 19.000 -0.003 0.000 0.808 229 A HN 0.553 nan 8.150 nan 0.000 0.449 230 L N -0.843 120.375 121.223 -0.008 0.000 2.131 230 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 230 L C 2.290 179.153 176.870 -0.012 0.000 1.087 230 L CA 2.203 57.036 54.840 -0.012 0.000 0.767 230 L CB -0.607 41.447 42.059 -0.007 0.000 0.917 230 L HN 0.408 nan 8.230 nan 0.000 0.441 231 Q N -0.059 119.736 119.800 -0.008 0.000 2.170 231 Q HA -0.121 4.218 4.340 -0.000 0.000 0.203 231 Q C 2.133 178.127 176.000 -0.011 0.000 0.976 231 Q CA 1.851 57.649 55.803 -0.008 0.000 0.858 231 Q CB -0.328 28.407 28.738 -0.005 0.000 0.907 231 Q HN 0.604 nan 8.270 nan 0.000 0.433 232 A N -0.614 122.200 122.820 -0.011 0.000 1.969 232 A HA -0.099 4.221 4.320 -0.000 0.000 0.218 232 A C 1.643 179.217 177.584 -0.017 0.000 1.169 232 A CA 1.129 53.160 52.037 -0.012 0.000 0.635 232 A CB -0.341 18.654 19.000 -0.009 0.000 0.810 232 A HN 0.395 nan 8.150 nan 0.000 0.445 233 L N -1.513 119.697 121.223 -0.022 0.000 2.492 233 L HA 0.231 4.571 4.340 -0.000 0.000 0.223 233 L C 0.398 177.249 176.870 -0.032 0.000 1.132 233 L CA 0.411 55.232 54.840 -0.031 0.000 0.850 233 L CB -1.044 40.990 42.059 -0.042 0.000 0.966 233 L HN 0.327 nan 8.230 nan 0.000 0.454 234 L N 0.000 121.208 121.223 -0.024 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 234 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502