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 2oby_1_B DATA FIRST_RESID -1 DATA SEQUENCE IPMLAVHFDK PGGPENLYVK EVAKPSPGEG EVLLKVAASA LNRADLMQRQ DATA SEQUENCE GQYDPPPGAS NILGLEASGH VAELGPGCQG HWKIGDTAMA LLPGGGQAQY DATA SEQUENCE VTVPEGLLMP IPEGLTLTQA AAIPEAWLTA FQLLHLVGNV QAGDYVLIHA DATA SEQUENCE GLSGVGTAAI QLTRMAGAIP LVTAGSQKKL QMAEKLGAAA GFNYKKEDFS DATA SEQUENCE EATLKFTKGA GVNLILDCIG GSYWEKNVNC LALDGRWVLY GLMGGGDING DATA SEQUENCE PLFSKLLFKR GSLITSLLRS RDNKYKQMLV NAFTEQILPH FSTEGPQRLL DATA SEQUENCE PVLDRIYPVT EIQEAHKYME ANKNIGKIVL ELPQ 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 -1 I HA 0.000 nan 4.170 nan 0.000 0.288 -1 I C 0.000 176.075 176.117 -0.070 0.000 1.063 -1 I CA 0.000 61.261 61.300 -0.066 0.000 1.566 -1 I CB 0.000 37.949 38.000 -0.084 0.000 1.214 0 P HA 0.704 nan 4.420 nan 0.000 0.279 0 P C -1.123 176.163 177.300 -0.024 0.000 1.276 0 P CA -0.733 62.345 63.100 -0.037 0.000 0.801 0 P CB 0.915 32.601 31.700 -0.023 0.000 1.127 1 M N 0.159 119.760 119.600 0.001 0.000 2.346 1 M HA 0.260 4.735 4.480 -0.008 0.000 0.287 1 M C -2.033 174.288 176.300 0.035 0.000 1.100 1 M CA -0.571 54.761 55.300 0.055 0.000 0.950 1 M CB 1.073 33.716 32.600 0.071 0.000 1.815 1 M HN 0.106 nan 8.290 nan 0.000 0.497 2 L N 4.127 125.380 121.223 0.049 0.000 2.380 2 L HA 0.809 5.144 4.340 -0.008 0.000 0.273 2 L C 0.064 176.941 176.870 0.010 0.000 1.138 2 L CA -0.160 54.689 54.840 0.016 0.000 0.832 2 L CB 1.180 43.251 42.059 0.021 0.000 1.124 2 L HN 0.841 nan 8.230 nan 0.000 0.454 3 A N 2.787 125.594 122.820 -0.021 0.000 2.604 3 A HA 0.594 4.910 4.320 -0.008 0.000 0.295 3 A C -0.905 176.655 177.584 -0.040 0.000 1.067 3 A CA -0.557 51.470 52.037 -0.016 0.000 0.683 3 A CB 1.228 20.224 19.000 -0.007 0.000 1.281 3 A HN 0.284 nan 8.150 nan 0.000 0.407 4 V N 1.809 121.715 119.914 -0.012 0.000 2.763 4 V HA 0.356 4.471 4.120 -0.008 0.000 0.306 4 V C 0.281 176.372 176.094 -0.005 0.000 1.059 4 V CA 0.908 63.199 62.300 -0.015 0.000 1.138 4 V CB 0.717 32.555 31.823 0.025 0.000 0.940 4 V HN 1.083 nan 8.190 nan 0.000 0.489 5 H N 3.386 122.321 119.070 -0.226 0.000 3.037 5 H HA 0.697 5.247 4.556 -0.010 0.000 0.355 5 H C -1.305 173.944 175.328 -0.132 0.000 1.263 5 H CA -0.863 54.986 56.048 -0.332 0.000 1.129 5 H CB 1.870 31.262 29.762 -0.617 0.000 1.861 5 H HN 0.504 nan 8.280 nan 0.000 0.546 6 F N 1.016 120.593 119.950 -0.622 0.000 2.605 6 F HA 0.364 4.888 4.527 -0.004 0.000 0.320 6 F C -0.205 175.456 175.800 -0.231 0.000 1.159 6 F CA -0.944 56.942 58.000 -0.191 0.000 0.999 6 F CB 0.904 39.828 39.000 -0.127 0.000 1.258 6 F HN 0.373 nan 8.300 nan 0.000 0.464 7 D N 1.954 122.469 120.400 0.192 0.000 2.078 7 D HA -0.046 4.589 4.640 -0.008 0.000 0.193 7 D C 0.060 176.411 176.300 0.084 0.000 0.990 7 D CA 1.784 55.865 54.000 0.135 0.000 0.827 7 D CB 0.121 41.043 40.800 0.203 0.000 0.975 7 D HN 0.566 nan 8.370 nan 0.000 0.451 8 K N 0.242 120.753 120.400 0.185 0.000 2.267 8 K HA 0.418 4.733 4.320 -0.008 0.000 0.246 8 K C -2.538 174.228 176.600 0.277 0.000 0.954 8 K CA -1.832 54.564 56.287 0.181 0.000 0.824 8 K CB 2.225 34.791 32.500 0.110 0.000 1.167 8 K HN -0.076 nan 8.250 nan 0.000 0.431 9 P HA 0.184 nan 4.420 nan 0.000 0.276 9 P C -0.492 176.823 177.300 0.025 0.000 1.230 9 P CA -0.019 63.142 63.100 0.102 0.000 0.776 9 P CB 1.462 33.217 31.700 0.090 0.000 0.888 10 G N 1.413 110.184 108.800 -0.048 0.000 2.562 10 G HA2 0.518 4.473 3.960 -0.008 0.000 0.190 10 G HA3 0.518 4.473 3.960 -0.008 0.000 0.190 10 G C -0.287 174.579 174.900 -0.057 0.000 1.196 10 G CA 0.004 45.086 45.100 -0.031 0.000 0.986 10 G HN 0.630 nan 8.290 nan 0.000 0.512 11 G N -0.255 108.525 108.800 -0.035 0.000 2.535 11 G HA2 0.539 4.494 3.960 -0.008 0.000 0.282 11 G HA3 0.539 4.494 3.960 -0.008 0.000 0.282 11 G C -0.884 173.987 174.900 -0.049 0.000 1.350 11 G CA -0.055 45.027 45.100 -0.031 0.000 1.039 11 G HN 0.411 nan 8.290 nan 0.000 0.509 12 P HA -0.052 nan 4.420 nan 0.000 0.225 12 P C 1.355 178.623 177.300 -0.054 0.000 1.156 12 P CA 1.016 64.087 63.100 -0.048 0.000 0.787 12 P CB 0.148 31.862 31.700 0.024 0.000 0.802 13 E N 0.775 120.963 120.200 -0.020 0.000 2.409 13 E HA -0.152 4.193 4.350 -0.008 0.000 0.198 13 E C 0.799 177.406 176.600 0.013 0.000 1.024 13 E CA 0.857 57.254 56.400 -0.005 0.000 0.861 13 E CB -1.152 28.548 29.700 0.000 0.000 0.788 13 E HN 0.248 nan 8.360 nan 0.000 0.521 14 N N 0.566 119.277 118.700 0.019 0.000 2.409 14 N HA 0.087 4.822 4.740 -0.008 0.000 0.179 14 N C 0.397 176.024 175.510 0.195 0.000 1.032 14 N CA 0.245 53.346 53.050 0.084 0.000 0.898 14 N CB -0.014 38.526 38.487 0.089 0.000 0.971 14 N HN 0.137 nan 8.380 nan 0.000 0.441 15 L N 1.079 122.370 121.223 0.114 0.000 2.439 15 L HA 0.179 4.514 4.340 -0.008 0.000 0.269 15 L C -0.556 176.497 176.870 0.306 0.000 1.179 15 L CA -0.241 54.688 54.840 0.148 0.000 0.828 15 L CB 0.090 42.091 42.059 -0.095 0.000 1.106 15 L HN 0.227 nan 8.230 nan 0.000 0.467 16 Y N -0.215 120.119 120.300 0.056 0.000 2.702 16 Y HA 0.563 5.109 4.550 -0.007 0.000 0.336 16 Y C -1.200 174.744 175.900 0.073 0.000 1.203 16 Y CA -1.596 56.535 58.100 0.051 0.000 1.072 16 Y CB 0.478 38.970 38.460 0.053 0.000 1.327 16 Y HN 0.094 nan 8.280 nan 0.000 0.456 17 V N 2.720 122.666 119.914 0.053 0.000 2.498 17 V HA 0.465 4.580 4.120 -0.008 0.000 0.279 17 V C -0.133 175.922 176.094 -0.065 0.000 1.048 17 V CA -0.349 61.926 62.300 -0.041 0.000 0.967 17 V CB 0.933 32.771 31.823 0.025 0.000 0.988 17 V HN 0.779 nan 8.190 nan 0.000 0.473 18 K N 3.353 123.645 120.400 -0.180 0.000 2.469 18 K HA 0.456 4.771 4.320 -0.008 0.000 0.254 18 K C -0.601 175.925 176.600 -0.124 0.000 0.939 18 K CA -0.705 55.479 56.287 -0.171 0.000 0.812 18 K CB 2.049 34.278 32.500 -0.452 0.000 1.301 18 K HN 0.682 nan 8.250 nan 0.000 0.433 19 E N 2.529 122.682 120.200 -0.079 0.000 2.166 19 E HA 0.146 4.491 4.350 -0.008 0.000 0.279 19 E C -0.489 176.051 176.600 -0.099 0.000 1.095 19 E CA -0.401 55.962 56.400 -0.062 0.000 0.888 19 E CB 1.012 30.693 29.700 -0.031 0.000 1.041 19 E HN 0.288 nan 8.360 nan 0.000 0.414 20 V N 1.151 121.011 119.914 -0.089 0.000 3.234 20 V HA 0.571 4.686 4.120 -0.008 0.000 0.317 20 V C 0.253 176.316 176.094 -0.052 0.000 1.147 20 V CA -1.288 60.957 62.300 -0.091 0.000 1.037 20 V CB 1.608 33.378 31.823 -0.089 0.000 1.148 20 V HN 0.688 nan 8.190 nan 0.000 0.455 21 A N 0.814 123.606 122.820 -0.047 0.000 2.450 21 A HA 0.355 4.670 4.320 -0.008 0.000 0.255 21 A C 0.216 177.778 177.584 -0.036 0.000 1.096 21 A CA -0.035 51.977 52.037 -0.041 0.000 0.778 21 A CB -0.135 18.843 19.000 -0.037 0.000 1.031 21 A HN 0.804 nan 8.150 nan 0.000 0.494 22 K N 3.973 124.339 120.400 -0.056 0.000 2.349 22 K HA 0.293 4.608 4.320 -0.008 0.000 0.288 22 K C -2.027 174.530 176.600 -0.071 0.000 1.058 22 K CA -1.287 54.952 56.287 -0.080 0.000 0.953 22 K CB 0.469 32.857 32.500 -0.186 0.000 0.997 22 K HN 0.594 nan 8.250 nan 0.000 0.477 23 P HA 0.153 nan 4.420 nan 0.000 0.279 23 P C -0.925 176.351 177.300 -0.040 0.000 1.282 23 P CA -0.651 62.433 63.100 -0.026 0.000 0.788 23 P CB 1.270 32.971 31.700 0.002 0.000 1.139 24 S N -0.955 114.730 115.700 -0.025 0.000 2.564 24 S HA 0.617 5.082 4.470 -0.008 0.000 0.274 24 S C -2.622 171.974 174.600 -0.007 0.000 1.124 24 S CA -1.330 56.856 58.200 -0.024 0.000 0.869 24 S CB 0.727 63.908 63.200 -0.031 0.000 1.105 24 S HN 0.246 nan 8.310 nan 0.000 0.472 25 P HA 0.460 nan 4.420 nan 0.000 0.280 25 P C -0.612 176.692 177.300 0.007 0.000 1.278 25 P CA -0.127 62.977 63.100 0.007 0.000 0.787 25 P CB 0.306 32.013 31.700 0.013 0.000 1.163 26 G N -0.416 108.391 108.800 0.012 0.000 3.532 26 G HA2 0.371 4.326 3.960 -0.008 0.000 0.272 26 G HA3 0.371 4.326 3.960 -0.008 0.000 0.272 26 G C -1.100 173.810 174.900 0.017 0.000 3.843 26 G CA -0.290 44.818 45.100 0.012 0.000 0.482 26 G HN 0.511 nan 8.290 nan 0.000 0.274 27 E N 0.117 120.328 120.200 0.019 0.000 3.375 27 E HA 0.169 4.514 4.350 -0.008 0.000 0.160 27 E C 1.124 177.740 176.600 0.028 0.000 1.617 27 E CA 2.031 58.444 56.400 0.023 0.000 0.787 27 E CB -1.158 28.554 29.700 0.019 0.000 1.087 27 E HN 2.499 nan 8.360 nan 0.000 0.375 28 G N 2.068 110.888 108.800 0.035 0.000 2.165 28 G HA2 -0.233 3.723 3.960 -0.008 0.000 0.226 28 G HA3 -0.233 3.723 3.960 -0.008 0.000 0.226 28 G C -0.113 174.813 174.900 0.044 0.000 1.035 28 G CA 0.379 45.505 45.100 0.044 0.000 0.744 28 G HN 0.841 nan 8.290 nan 0.000 0.501 29 E N -1.663 118.560 120.200 0.038 0.000 2.429 29 E HA 0.775 5.120 4.350 -0.008 0.000 0.276 29 E C -0.439 176.175 176.600 0.024 0.000 0.953 29 E CA -0.861 55.556 56.400 0.027 0.000 0.787 29 E CB 2.627 32.337 29.700 0.016 0.000 1.307 29 E HN 1.076 nan 8.360 nan 0.000 0.458 30 V N -0.983 118.932 119.914 0.002 0.000 2.876 30 V HA 0.592 4.707 4.120 -0.008 0.000 0.312 30 V C -0.839 175.248 176.094 -0.012 0.000 1.085 30 V CA -1.181 61.117 62.300 -0.003 0.000 0.945 30 V CB 1.497 33.305 31.823 -0.026 0.000 1.017 30 V HN 0.689 nan 8.190 nan 0.000 0.428 31 L N 3.815 125.046 121.223 0.014 0.000 2.349 31 L HA 0.670 5.005 4.340 -0.008 0.000 0.275 31 L C -0.502 176.392 176.870 0.041 0.000 1.115 31 L CA -0.111 54.755 54.840 0.044 0.000 0.820 31 L CB 1.202 43.305 42.059 0.074 0.000 1.135 31 L HN 0.841 nan 8.230 nan 0.000 0.445 32 L N 5.413 126.657 121.223 0.034 0.000 2.325 32 L HA 0.420 4.755 4.340 -0.008 0.000 0.281 32 L C -0.442 176.410 176.870 -0.030 0.000 1.004 32 L CA -0.284 54.542 54.840 -0.023 0.000 0.823 32 L CB 0.958 42.963 42.059 -0.090 0.000 1.236 32 L HN 0.474 nan 8.230 nan 0.000 0.415 33 K N 4.914 125.274 120.400 -0.067 0.000 2.262 33 K HA 0.218 4.533 4.320 -0.008 0.000 0.288 33 K C -1.036 175.444 176.600 -0.199 0.000 1.090 33 K CA -0.252 55.868 56.287 -0.278 0.000 0.918 33 K CB 0.253 32.626 32.500 -0.212 0.000 1.139 33 K HN 0.529 nan 8.250 nan 0.000 0.462 34 V N 4.261 124.037 119.914 -0.230 0.000 2.572 34 V HA -0.006 4.109 4.120 -0.008 0.000 0.291 34 V C 1.435 177.462 176.094 -0.111 0.000 1.039 34 V CA 0.320 62.536 62.300 -0.141 0.000 1.055 34 V CB 0.952 32.709 31.823 -0.111 0.000 0.969 34 V HN 0.845 nan 8.190 nan 0.000 0.482 35 A N 4.116 126.889 122.820 -0.080 0.000 1.901 35 A HA 0.726 5.041 4.320 -0.008 0.000 0.210 35 A C 0.990 178.549 177.584 -0.042 0.000 1.208 35 A CA 0.905 52.914 52.037 -0.047 0.000 0.644 35 A CB 0.127 19.101 19.000 -0.043 0.000 0.863 35 A HN 1.325 nan 8.150 nan 0.000 0.454 36 A N -1.458 121.333 122.820 -0.049 0.000 2.577 36 A HA 0.636 4.951 4.320 -0.008 0.000 0.297 36 A C -0.405 177.162 177.584 -0.029 0.000 1.060 36 A CA 0.301 52.321 52.037 -0.028 0.000 0.697 36 A CB 0.766 19.753 19.000 -0.021 0.000 1.281 36 A HN 0.577 nan 8.150 nan 0.000 0.402 37 S N -0.209 115.487 115.700 -0.008 0.000 2.798 37 S HA 0.937 5.402 4.470 -0.008 0.000 0.312 37 S C -0.303 174.308 174.600 0.018 0.000 1.122 37 S CA 0.179 58.378 58.200 -0.002 0.000 0.949 37 S CB 1.630 64.832 63.200 0.003 0.000 1.235 37 S HN 2.310 nan 8.310 nan 0.000 0.552 38 A N 1.185 124.017 122.820 0.021 0.000 2.449 38 A HA 0.689 5.004 4.320 -0.008 0.000 0.302 38 A C -1.176 176.426 177.584 0.029 0.000 1.048 38 A CA -0.660 51.398 52.037 0.035 0.000 0.708 38 A CB 0.775 19.797 19.000 0.037 0.000 1.274 38 A HN 0.769 nan 8.150 nan 0.000 0.410 39 L N 2.581 123.824 121.223 0.033 0.000 2.426 39 L HA 0.265 4.600 4.340 -0.008 0.000 0.271 39 L C -0.055 176.802 176.870 -0.022 0.000 1.169 39 L CA -0.209 54.626 54.840 -0.009 0.000 0.836 39 L CB 0.534 42.570 42.059 -0.038 0.000 1.112 39 L HN 0.727 nan 8.230 nan 0.000 0.465 40 N N 1.515 120.181 118.700 -0.057 0.000 2.405 40 N HA 0.262 4.997 4.740 -0.008 0.000 0.285 40 N C 0.224 175.678 175.510 -0.093 0.000 1.262 40 N CA -0.810 52.207 53.050 -0.055 0.000 0.773 40 N CB 1.878 40.336 38.487 -0.048 0.000 1.490 40 N HN 0.365 nan 8.380 nan 0.000 0.486 41 R N 1.160 121.620 120.500 -0.067 0.000 2.152 41 R HA 0.026 4.361 4.340 -0.008 0.000 0.232 41 R C 1.746 177.997 176.300 -0.081 0.000 1.117 41 R CA 1.580 57.639 56.100 -0.070 0.000 0.981 41 R CB -0.583 29.698 30.300 -0.031 0.000 0.870 41 R HN 0.728 nan 8.270 nan 0.000 0.451 42 A N 0.321 123.061 122.820 -0.132 0.000 2.019 42 A HA -0.136 4.179 4.320 -0.008 0.000 0.219 42 A C 1.335 178.784 177.584 -0.226 0.000 1.164 42 A CA 1.699 53.563 52.037 -0.287 0.000 0.644 42 A CB -0.320 18.334 19.000 -0.577 0.000 0.805 42 A HN 0.306 nan 8.150 nan 0.000 0.449 43 D N 0.174 120.487 120.400 -0.145 0.000 2.183 43 D HA -0.078 4.557 4.640 -0.008 0.000 0.203 43 D C 1.930 178.220 176.300 -0.016 0.000 0.969 43 D CA 0.853 54.816 54.000 -0.062 0.000 0.842 43 D CB -0.268 40.513 40.800 -0.032 0.000 0.957 43 D HN 0.480 nan 8.370 nan 0.000 0.484 44 L N 0.049 121.223 121.223 -0.082 0.000 2.005 44 L HA -0.127 4.208 4.340 -0.008 0.000 0.207 44 L C 2.638 179.495 176.870 -0.023 0.000 1.072 44 L CA 0.981 55.797 54.840 -0.040 0.000 0.744 44 L CB -0.401 41.611 42.059 -0.078 0.000 0.895 44 L HN -0.041 nan 8.230 nan 0.000 0.433 45 M N -0.786 118.814 119.600 -0.001 0.000 2.149 45 M HA -0.263 4.212 4.480 -0.008 0.000 0.261 45 M C 2.384 178.712 176.300 0.047 0.000 1.064 45 M CA 1.701 57.031 55.300 0.051 0.000 1.102 45 M CB -0.410 32.288 32.600 0.163 0.000 1.369 45 M HN 0.265 nan 8.290 nan 0.000 0.408 46 Q N 1.183 121.002 119.800 0.031 0.000 2.050 46 Q HA -0.230 4.105 4.340 -0.008 0.000 0.202 46 Q C 1.966 177.899 176.000 -0.113 0.000 0.980 46 Q CA 2.128 57.954 55.803 0.038 0.000 0.840 46 Q CB -0.043 28.719 28.738 0.039 0.000 0.898 46 Q HN 0.602 nan 8.270 nan 0.000 0.424 47 R N -0.509 119.775 120.500 -0.359 0.000 2.280 47 R HA -0.061 4.274 4.340 -0.008 0.000 0.207 47 R C 1.786 177.841 176.300 -0.409 0.000 1.043 47 R CA 1.277 56.861 56.100 -0.859 0.000 1.006 47 R CB -0.101 29.576 30.300 -1.037 0.000 0.885 47 R HN 0.341 nan 8.270 nan 0.000 0.467 48 Q N 0.098 119.789 119.800 -0.182 0.000 2.331 48 Q HA 0.127 4.462 4.340 -0.008 0.000 0.203 48 Q C 0.868 176.849 176.000 -0.032 0.000 0.944 48 Q CA 0.928 56.681 55.803 -0.082 0.000 0.892 48 Q CB 0.634 29.347 28.738 -0.041 0.000 0.983 48 Q HN 0.719 nan 8.270 nan 0.000 0.482 49 G N 0.336 109.131 108.800 -0.009 0.000 2.255 49 G HA2 -0.202 3.753 3.960 -0.008 0.000 0.196 49 G HA3 -0.202 3.753 3.960 -0.008 0.000 0.196 49 G C 0.595 175.526 174.900 0.052 0.000 0.998 49 G CA -0.152 44.973 45.100 0.041 0.000 0.656 49 G HN 0.196 nan 8.290 nan 0.000 0.490 50 Q N -0.524 119.306 119.800 0.050 0.000 2.247 50 Q HA 0.485 4.820 4.340 -0.008 0.000 0.205 50 Q C -0.455 175.584 176.000 0.066 0.000 0.896 50 Q CA 0.157 55.981 55.803 0.036 0.000 0.950 50 Q CB 0.161 28.909 28.738 0.016 0.000 1.054 50 Q HN 0.509 nan 8.270 nan 0.000 0.482 51 Y N 0.787 121.091 120.300 0.006 0.000 2.517 51 Y HA 0.195 4.740 4.550 -0.009 0.000 0.328 51 Y C -1.323 174.595 175.900 0.031 0.000 1.130 51 Y CA -1.638 56.470 58.100 0.013 0.000 1.280 51 Y CB 0.432 38.897 38.460 0.008 0.000 1.101 51 Y HN -0.005 nan 8.280 nan 0.000 0.610 52 D N 5.206 125.735 120.400 0.215 0.000 2.345 52 D HA 0.221 4.856 4.640 -0.008 0.000 0.247 52 D C -2.265 174.152 176.300 0.195 0.000 1.108 52 D CA -0.903 53.198 54.000 0.169 0.000 0.894 52 D CB 1.211 42.066 40.800 0.091 0.000 1.203 52 D HN 0.235 nan 8.370 nan 0.000 0.430 53 P HA 0.189 nan 4.420 nan 0.000 0.274 53 P C -2.490 174.866 177.300 0.093 0.000 1.231 53 P CA -1.141 62.034 63.100 0.125 0.000 0.790 53 P CB -0.224 31.526 31.700 0.083 0.000 0.951 54 P HA 0.164 nan 4.420 nan 0.000 0.269 54 P C -2.440 174.886 177.300 0.042 0.000 1.209 54 P CA -1.311 61.824 63.100 0.059 0.000 0.776 54 P CB -1.225 30.509 31.700 0.056 0.000 0.876 55 P HA -0.009 nan 4.420 nan 0.000 0.253 55 P C 1.128 178.442 177.300 0.023 0.000 1.159 55 P CA 1.641 64.756 63.100 0.024 0.000 0.779 55 P CB -0.496 31.215 31.700 0.018 0.000 0.745 56 G N 2.585 111.398 108.800 0.022 0.000 2.397 56 G HA2 -0.184 3.771 3.960 -0.008 0.000 0.211 56 G HA3 -0.184 3.771 3.960 -0.008 0.000 0.211 56 G C 0.488 175.401 174.900 0.021 0.000 1.077 56 G CA -0.058 45.053 45.100 0.019 0.000 0.649 56 G HN 0.819 nan 8.290 nan 0.000 0.511 57 A N 0.941 123.777 122.820 0.026 0.000 2.507 57 A HA 0.566 4.881 4.320 -0.008 0.000 0.235 57 A C 1.197 178.796 177.584 0.026 0.000 1.070 57 A CA 1.269 53.322 52.037 0.027 0.000 0.768 57 A CB 0.052 19.073 19.000 0.035 0.000 1.011 57 A HN 2.162 nan 8.150 nan 0.000 0.502 58 S N 1.635 117.348 115.700 0.021 0.000 2.562 58 S HA 0.169 4.634 4.470 -0.008 0.000 0.281 58 S C 0.140 174.753 174.600 0.023 0.000 1.333 58 S CA -0.220 57.991 58.200 0.018 0.000 1.052 58 S CB 0.219 63.428 63.200 0.015 0.000 0.884 58 S HN 0.807 nan 8.310 nan 0.000 0.506 59 N N 3.389 122.098 118.700 0.014 0.000 3.034 59 N HA 0.336 5.071 4.740 -0.008 0.000 0.265 59 N C -0.589 174.917 175.510 -0.007 0.000 1.166 59 N CA -0.498 52.560 53.050 0.014 0.000 1.081 59 N CB -0.243 38.241 38.487 -0.005 0.000 1.378 59 N HN 0.855 nan 8.380 nan 0.000 0.520 60 I N -0.034 120.554 120.570 0.029 0.000 2.731 60 I HA 0.267 4.432 4.170 -0.008 0.000 0.289 60 I C -1.339 174.817 176.117 0.066 0.000 1.399 60 I CA -0.938 60.385 61.300 0.038 0.000 1.048 60 I CB 1.491 39.503 38.000 0.021 0.000 1.345 60 I HN 0.067 nan 8.210 nan 0.000 0.425 61 L N 6.806 128.093 121.223 0.106 0.000 2.483 61 L HA 0.526 4.861 4.340 -0.008 0.000 0.276 61 L C 0.680 177.580 176.870 0.050 0.000 1.213 61 L CA 0.440 55.334 54.840 0.091 0.000 0.843 61 L CB 0.265 42.403 42.059 0.132 0.000 1.107 61 L HN 0.949 nan 8.230 nan 0.000 0.487 62 G N 2.902 111.716 108.800 0.024 0.000 2.881 62 G HA2 -0.079 3.876 3.960 -0.008 0.000 0.597 62 G HA3 -0.079 3.876 3.960 -0.008 0.000 0.597 62 G C -0.180 174.715 174.900 -0.010 0.000 1.188 62 G CA -0.844 44.262 45.100 0.009 0.000 1.218 62 G HN 0.540 nan 8.290 nan 0.000 0.544 63 L N 0.605 121.814 121.223 -0.024 0.000 2.558 63 L HA 0.304 4.639 4.340 -0.008 0.000 0.225 63 L C 1.336 178.192 176.870 -0.024 0.000 1.128 63 L CA 1.050 55.872 54.840 -0.031 0.000 0.868 63 L CB -0.114 41.915 42.059 -0.050 0.000 1.006 63 L HN 0.794 nan 8.230 nan 0.000 0.454 64 E N -0.435 119.752 120.200 -0.022 0.000 2.412 64 E HA 0.776 5.122 4.350 -0.008 0.000 0.279 64 E C -1.404 175.176 176.600 -0.034 0.000 0.984 64 E CA -1.002 55.380 56.400 -0.030 0.000 0.788 64 E CB 2.483 32.169 29.700 -0.023 0.000 1.277 64 E HN -0.110 nan 8.360 nan 0.000 0.455 65 A N 0.719 123.507 122.820 -0.054 0.000 2.608 65 A HA 0.688 5.003 4.320 -0.008 0.000 0.292 65 A C -1.252 176.275 177.584 -0.094 0.000 1.066 65 A CA -0.272 51.727 52.037 -0.064 0.000 0.676 65 A CB 1.760 20.724 19.000 -0.061 0.000 1.277 65 A HN 0.926 nan 8.150 nan 0.000 0.413 66 S N -0.086 115.552 115.700 -0.103 0.000 2.548 66 S HA 0.983 5.449 4.470 -0.008 0.000 0.286 66 S C 0.049 174.553 174.600 -0.159 0.000 1.098 66 S CA 0.093 58.209 58.200 -0.140 0.000 0.930 66 S CB 1.700 64.822 63.200 -0.130 0.000 1.070 66 S HN 2.646 nan 8.310 nan 0.000 0.480 67 G N 1.254 109.917 108.800 -0.228 0.000 2.441 67 G HA2 0.375 4.330 3.960 -0.008 0.000 0.225 67 G HA3 0.375 4.330 3.960 -0.008 0.000 0.225 67 G C -1.899 172.743 174.900 -0.430 0.000 1.200 67 G CA -0.764 44.176 45.100 -0.266 0.000 0.947 67 G HN 0.815 nan 8.290 nan 0.000 0.484 68 H N -0.748 118.262 119.070 -0.100 0.000 2.622 68 H HA 0.507 5.057 4.556 -0.010 0.000 0.363 68 H C -0.516 174.767 175.328 -0.075 0.000 1.151 68 H CA -0.537 55.467 56.048 -0.074 0.000 1.184 68 H CB 2.319 32.053 29.762 -0.047 0.000 1.643 68 H HN 0.284 nan 8.280 nan 0.000 0.531 69 V N 2.601 122.550 119.914 0.058 0.000 2.409 69 V HA -0.017 4.098 4.120 -0.008 0.000 0.270 69 V C 1.252 177.389 176.094 0.071 0.000 1.019 69 V CA 0.475 62.788 62.300 0.022 0.000 1.066 69 V CB 0.135 31.981 31.823 0.039 0.000 1.021 69 V HN 0.941 nan 8.190 nan 0.000 0.476 70 A N 4.551 127.418 122.820 0.079 0.000 1.878 70 A HA 0.144 4.459 4.320 -0.008 0.000 0.213 70 A C 0.932 178.571 177.584 0.092 0.000 1.192 70 A CA 0.709 52.819 52.037 0.123 0.000 0.619 70 A CB 0.163 19.308 19.000 0.241 0.000 0.837 70 A HN 0.741 nan 8.150 nan 0.000 0.446 71 E N -1.541 118.702 120.200 0.072 0.000 2.392 71 E HA 0.534 4.879 4.350 -0.008 0.000 0.279 71 E C -2.122 174.505 176.600 0.046 0.000 0.964 71 E CA -0.725 55.706 56.400 0.051 0.000 0.777 71 E CB 1.348 31.069 29.700 0.034 0.000 1.249 71 E HN 0.121 nan 8.360 nan 0.000 0.449 72 L N 1.899 123.150 121.223 0.047 0.000 2.322 72 L HA 0.608 4.944 4.340 -0.008 0.000 0.279 72 L C 0.542 177.436 176.870 0.040 0.000 1.036 72 L CA 0.020 54.892 54.840 0.054 0.000 0.807 72 L CB 1.721 43.820 42.059 0.068 0.000 1.226 72 L HN 0.629 nan 8.230 nan 0.000 0.433 73 G N 2.258 111.082 108.800 0.040 0.000 2.502 73 G HA2 0.610 4.565 3.960 -0.008 0.000 0.305 73 G HA3 0.610 4.565 3.960 -0.008 0.000 0.305 73 G C -2.683 172.237 174.900 0.034 0.000 1.190 73 G CA -1.288 43.831 45.100 0.031 0.000 0.933 73 G HN 0.428 nan 8.290 nan 0.000 0.503 74 P HA 0.261 nan 4.420 nan 0.000 0.268 74 P C 0.702 178.020 177.300 0.030 0.000 1.204 74 P CA 1.210 64.325 63.100 0.026 0.000 0.768 74 P CB 1.024 32.736 31.700 0.019 0.000 0.842 75 G N 1.248 110.067 108.800 0.032 0.000 2.182 75 G HA2 -0.228 3.727 3.960 -0.008 0.000 0.248 75 G HA3 -0.228 3.727 3.960 -0.008 0.000 0.248 75 G C 0.274 175.200 174.900 0.044 0.000 1.042 75 G CA -0.333 44.787 45.100 0.033 0.000 0.775 75 G HN 0.642 nan 8.290 nan 0.000 0.501 76 C N -0.527 118.805 119.300 0.055 0.000 2.411 76 C HA 0.488 4.943 4.460 -0.008 0.000 0.358 76 C C 1.968 177.002 174.990 0.074 0.000 1.349 76 C CA -0.399 58.665 59.018 0.077 0.000 2.326 76 C CB 1.421 29.221 27.740 0.099 0.000 2.166 76 C HN 0.603 nan 8.230 nan 0.000 0.609 77 Q N 0.265 120.121 119.800 0.093 0.000 2.137 77 Q HA 0.111 4.446 4.340 -0.008 0.000 0.198 77 Q C 1.690 177.739 176.000 0.080 0.000 0.960 77 Q CA 1.421 57.270 55.803 0.075 0.000 0.847 77 Q CB -0.363 28.415 28.738 0.068 0.000 0.915 77 Q HN 1.214 nan 8.270 nan 0.000 0.448 78 G N 0.113 108.977 108.800 0.106 0.000 2.157 78 G HA2 -0.341 3.614 3.960 -0.008 0.000 0.239 78 G HA3 -0.341 3.614 3.960 -0.008 0.000 0.239 78 G C 0.637 175.581 174.900 0.073 0.000 0.982 78 G CA 0.714 45.864 45.100 0.085 0.000 0.650 78 G HN 0.481 nan 8.290 nan 0.000 0.527 79 H N -0.927 118.119 119.070 -0.040 0.000 2.284 79 H HA 0.183 4.734 4.556 -0.009 0.000 0.304 79 H C 1.279 176.477 175.328 -0.216 0.000 1.069 79 H CA 1.735 57.672 56.048 -0.185 0.000 1.327 79 H CB -0.013 29.566 29.762 -0.306 0.000 1.387 79 H HN 0.543 nan 8.280 nan 0.000 0.498 80 W N 1.745 123.096 121.300 0.086 0.000 2.218 80 W HA 0.322 4.978 4.660 -0.007 0.000 0.326 80 W C -0.086 176.436 176.519 0.005 0.000 1.276 80 W CA -0.366 56.991 57.345 0.020 0.000 1.210 80 W CB 0.671 30.163 29.460 0.053 0.000 1.143 80 W HN 0.066 nan 8.180 nan 0.000 0.563 81 K N 2.636 123.196 120.400 0.266 0.000 2.477 81 K HA 0.451 4.766 4.320 -0.008 0.000 0.255 81 K C -0.762 175.925 176.600 0.144 0.000 0.952 81 K CA -1.160 55.215 56.287 0.147 0.000 0.826 81 K CB 2.150 34.691 32.500 0.068 0.000 1.331 81 K HN 0.290 nan 8.250 nan 0.000 0.437 82 I N 2.331 122.960 120.570 0.099 0.000 2.752 82 I HA -0.074 4.091 4.170 -0.008 0.000 0.286 82 I C 1.145 177.310 176.117 0.080 0.000 1.180 82 I CA 1.350 62.700 61.300 0.084 0.000 1.404 82 I CB -0.148 37.888 38.000 0.060 0.000 1.389 82 I HN 1.101 nan 8.210 nan 0.000 0.549 83 G N 4.343 113.203 108.800 0.099 0.000 2.391 83 G HA2 -0.198 3.757 3.960 -0.008 0.000 0.204 83 G HA3 -0.198 3.757 3.960 -0.008 0.000 0.204 83 G C 0.025 175.038 174.900 0.188 0.000 1.012 83 G CA -0.639 44.524 45.100 0.105 0.000 0.651 83 G HN 0.529 nan 8.290 nan 0.000 0.494 84 D N 2.576 123.087 120.400 0.184 0.000 2.506 84 D HA 0.425 5.060 4.640 -0.008 0.000 0.234 84 D C 1.289 177.688 176.300 0.165 0.000 1.143 84 D CA 1.266 55.401 54.000 0.225 0.000 0.871 84 D CB 1.015 42.051 40.800 0.393 0.000 1.190 84 D HN 0.577 nan 8.370 nan 0.000 0.459 85 T N -1.181 113.438 114.554 0.108 0.000 2.910 85 T HA 0.662 5.007 4.350 -0.008 0.000 0.293 85 T C -0.130 174.521 174.700 -0.082 0.000 1.015 85 T CA -0.789 61.251 62.100 -0.101 0.000 1.094 85 T CB 1.471 70.265 68.868 -0.123 0.000 0.968 85 T HN 0.447 nan 8.240 nan 0.000 0.521 86 A N 2.856 125.534 122.820 -0.236 0.000 2.608 86 A HA 0.732 5.047 4.320 -0.008 0.000 0.292 86 A C -0.702 176.732 177.584 -0.250 0.000 1.066 86 A CA -1.292 50.562 52.037 -0.304 0.000 0.676 86 A CB 1.519 20.106 19.000 -0.689 0.000 1.277 86 A HN 1.245 nan 8.150 nan 0.000 0.413 87 M N 0.102 119.579 119.600 -0.205 0.000 2.619 87 M HA 0.956 5.431 4.480 -0.008 0.000 0.297 87 M C -0.476 175.734 176.300 -0.150 0.000 1.229 87 M CA -0.667 54.534 55.300 -0.166 0.000 0.860 87 M CB 2.275 34.790 32.600 -0.141 0.000 1.741 87 M HN 1.767 nan 8.290 nan 0.000 0.462 88 A N 1.652 124.398 122.820 -0.124 0.000 2.594 88 A HA 0.823 5.138 4.320 -0.008 0.000 0.291 88 A C -2.079 175.461 177.584 -0.073 0.000 1.105 88 A CA -0.755 51.222 52.037 -0.100 0.000 0.694 88 A CB 2.017 20.948 19.000 -0.116 0.000 1.291 88 A HN 0.913 nan 8.150 nan 0.000 0.410 89 L N 1.174 122.363 121.223 -0.055 0.000 2.282 89 L HA 0.774 5.109 4.340 -0.008 0.000 0.288 89 L C -1.136 175.719 176.870 -0.024 0.000 1.033 89 L CA -0.279 54.537 54.840 -0.040 0.000 0.807 89 L CB 0.442 42.479 42.059 -0.036 0.000 1.209 89 L HN 0.585 nan 8.230 nan 0.000 0.423 90 L N 6.778 127.989 121.223 -0.020 0.000 2.354 90 L HA 0.591 4.926 4.340 -0.008 0.000 0.269 90 L C -1.621 175.248 176.870 -0.002 0.000 1.005 90 L CA -1.463 53.371 54.840 -0.011 0.000 0.819 90 L CB 2.196 44.245 42.059 -0.017 0.000 1.311 90 L HN 0.444 nan 8.230 nan 0.000 0.423 91 P HA 0.134 nan 4.420 nan 0.000 0.240 91 P C 0.328 177.634 177.300 0.009 0.000 1.190 91 P CA 0.423 63.533 63.100 0.016 0.000 0.781 91 P CB 0.899 32.617 31.700 0.030 0.000 0.931 92 G N -2.271 106.533 108.800 0.006 0.000 2.313 92 G HA2 0.378 4.333 3.960 -0.008 0.000 0.296 92 G HA3 0.378 4.333 3.960 -0.008 0.000 0.296 92 G C -0.029 174.877 174.900 0.010 0.000 1.356 92 G CA 0.263 45.368 45.100 0.009 0.000 0.833 92 G HN 0.134 nan 8.290 nan 0.000 0.552 93 G N -1.558 107.252 108.800 0.017 0.000 2.143 93 G HA2 0.099 4.054 3.960 -0.008 0.000 0.248 93 G HA3 0.099 4.054 3.960 -0.008 0.000 0.248 93 G C 1.470 176.376 174.900 0.011 0.000 0.991 93 G CA 1.534 46.644 45.100 0.017 0.000 0.689 93 G HN 2.053 nan 8.290 nan 0.000 0.522 94 G N -0.548 108.256 108.800 0.006 0.000 2.403 94 G HA2 0.100 4.055 3.960 -0.008 0.000 0.216 94 G HA3 0.100 4.055 3.960 -0.008 0.000 0.216 94 G C 1.017 175.917 174.900 -0.001 0.000 1.154 94 G CA 1.015 46.113 45.100 -0.004 0.000 0.784 94 G HN 0.591 nan 8.290 nan 0.000 0.538 95 Q N 0.748 120.557 119.800 0.014 0.000 3.041 95 Q HA 0.613 4.948 4.340 -0.008 0.000 0.372 95 Q C -0.284 175.724 176.000 0.014 0.000 1.241 95 Q CA -0.367 55.447 55.803 0.018 0.000 1.010 95 Q CB 0.738 29.499 28.738 0.038 0.000 1.467 95 Q HN 0.353 nan 8.270 nan 0.000 0.462 96 A N 0.071 122.895 122.820 0.007 0.000 2.574 96 A HA 0.237 4.552 4.320 -0.008 0.000 0.297 96 A C 0.167 177.750 177.584 -0.002 0.000 1.062 96 A CA -0.629 51.417 52.037 0.015 0.000 0.686 96 A CB 1.305 20.325 19.000 0.032 0.000 1.285 96 A HN 0.385 nan 8.150 nan 0.000 0.403 97 Q N -0.390 119.410 119.800 -0.001 0.000 2.173 97 Q HA -0.166 4.169 4.340 -0.008 0.000 0.208 97 Q C -0.675 175.133 176.000 -0.320 0.000 0.989 97 Q CA 2.023 57.749 55.803 -0.128 0.000 0.872 97 Q CB -0.207 28.496 28.738 -0.058 0.000 0.909 97 Q HN 0.685 nan 8.270 nan 0.000 0.420 98 Y N -1.882 118.411 120.300 -0.012 0.000 2.499 98 Y HA 0.601 5.151 4.550 -0.000 0.000 0.347 98 Y C -0.590 175.299 175.900 -0.020 0.000 0.987 98 Y CA -1.121 56.970 58.100 -0.015 0.000 1.044 98 Y CB 1.959 40.411 38.460 -0.014 0.000 1.245 98 Y HN -0.290 nan 8.280 nan 0.000 0.461 99 V N 1.276 121.262 119.914 0.119 0.000 2.932 99 V HA 0.504 4.619 4.120 -0.008 0.000 0.307 99 V C -0.937 175.179 176.094 0.037 0.000 1.147 99 V CA -0.492 61.842 62.300 0.056 0.000 0.951 99 V CB 2.443 34.274 31.823 0.013 0.000 1.031 99 V HN 0.833 nan 8.190 nan 0.000 0.426 100 T N 5.036 119.604 114.554 0.024 0.000 2.780 100 T HA 0.658 5.003 4.350 -0.008 0.000 0.294 100 T C -0.979 173.718 174.700 -0.006 0.000 0.949 100 T CA -0.122 61.984 62.100 0.010 0.000 1.074 100 T CB 0.455 69.329 68.868 0.011 0.000 0.910 100 T HN 0.679 nan 8.240 nan 0.000 0.501 101 V N 8.868 128.769 119.914 -0.020 0.000 2.569 101 V HA 0.384 4.499 4.120 -0.008 0.000 0.301 101 V C -2.367 173.711 176.094 -0.028 0.000 1.044 101 V CA -2.074 60.205 62.300 -0.035 0.000 0.874 101 V CB 1.919 33.697 31.823 -0.075 0.000 1.002 101 V HN 0.744 nan 8.190 nan 0.000 0.424 102 P HA 0.030 nan 4.420 nan 0.000 0.264 102 P C 0.851 178.158 177.300 0.012 0.000 1.183 102 P CA 0.148 63.255 63.100 0.012 0.000 0.763 102 P CB 0.490 32.204 31.700 0.023 0.000 0.807 103 E N 2.147 122.374 120.200 0.046 0.000 2.338 103 E HA -0.115 4.230 4.350 -0.008 0.000 0.197 103 E C 1.851 178.544 176.600 0.155 0.000 1.007 103 E CA 1.107 57.567 56.400 0.101 0.000 0.849 103 E CB -0.863 28.951 29.700 0.191 0.000 0.774 103 E HN 0.524 nan 8.360 nan 0.000 0.506 104 G N 2.068 110.929 108.800 0.102 0.000 2.402 104 G HA2 -0.178 3.777 3.960 -0.008 0.000 0.216 104 G HA3 -0.178 3.777 3.960 -0.008 0.000 0.216 104 G C 1.576 176.530 174.900 0.090 0.000 1.162 104 G CA 0.553 45.710 45.100 0.096 0.000 0.777 104 G HN 0.214 nan 8.290 nan 0.000 0.539 105 L N 0.083 121.339 121.223 0.055 0.000 2.610 105 L HA 0.262 4.597 4.340 -0.008 0.000 0.232 105 L C 0.391 177.268 176.870 0.012 0.000 1.149 105 L CA -0.527 54.332 54.840 0.032 0.000 0.872 105 L CB -0.253 41.814 42.059 0.013 0.000 0.992 105 L HN 0.074 nan 8.230 nan 0.000 0.447 106 L N 0.931 122.167 121.223 0.021 0.000 2.305 106 L HA 0.337 4.672 4.340 -0.008 0.000 0.281 106 L C -0.077 176.866 176.870 0.122 0.000 1.085 106 L CA 0.678 55.473 54.840 -0.074 0.000 0.813 106 L CB 1.140 42.990 42.059 -0.348 0.000 1.157 106 L HN 0.026 nan 8.230 nan 0.000 0.436 107 M N 6.502 126.138 119.600 0.061 0.000 2.535 107 M HA 0.509 4.984 4.480 -0.008 0.000 0.314 107 M C -2.360 174.072 176.300 0.220 0.000 1.153 107 M CA -1.736 53.675 55.300 0.184 0.000 0.924 107 M CB 2.295 34.951 32.600 0.094 0.000 1.710 107 M HN 0.357 nan 8.290 nan 0.000 0.451 108 P HA 0.263 nan 4.420 nan 0.000 0.277 108 P C -0.914 176.436 177.300 0.083 0.000 1.240 108 P CA -0.151 63.134 63.100 0.308 0.000 0.798 108 P CB 0.657 32.495 31.700 0.231 0.000 0.979 109 I N 3.241 123.835 120.570 0.039 0.000 2.496 109 I HA 0.141 4.306 4.170 -0.008 0.000 0.285 109 I C -1.727 174.364 176.117 -0.043 0.000 1.080 109 I CA -1.969 59.302 61.300 -0.047 0.000 1.404 109 I CB 0.224 38.186 38.000 -0.063 0.000 1.403 109 I HN 0.191 nan 8.210 nan 0.000 0.539 110 P HA 0.064 nan 4.420 nan 0.000 0.269 110 P C -0.678 176.606 177.300 -0.027 0.000 1.209 110 P CA -0.221 62.852 63.100 -0.044 0.000 0.776 110 P CB 0.403 32.081 31.700 -0.038 0.000 0.876 111 E N 0.991 121.184 120.200 -0.013 0.000 2.384 111 E HA 0.292 4.638 4.350 -0.008 0.000 0.266 111 E C 0.932 177.529 176.600 -0.005 0.000 1.012 111 E CA 0.470 56.864 56.400 -0.010 0.000 0.901 111 E CB 0.006 29.699 29.700 -0.011 0.000 0.967 111 E HN 0.782 nan 8.360 nan 0.000 0.435 112 G N 2.707 111.504 108.800 -0.006 0.000 2.160 112 G HA2 -0.241 3.714 3.960 -0.008 0.000 0.244 112 G HA3 -0.241 3.714 3.960 -0.008 0.000 0.244 112 G C -0.486 174.412 174.900 -0.002 0.000 1.022 112 G CA -0.261 44.839 45.100 -0.001 0.000 0.741 112 G HN 0.264 nan 8.290 nan 0.000 0.508 113 L N 0.802 122.016 121.223 -0.015 0.000 2.385 113 L HA 0.594 4.929 4.340 -0.008 0.000 0.273 113 L C 0.773 177.623 176.870 -0.034 0.000 0.990 113 L CA -0.390 54.434 54.840 -0.025 0.000 0.821 113 L CB 1.944 43.972 42.059 -0.052 0.000 1.279 113 L HN 0.131 nan 8.230 nan 0.000 0.412 114 T N 3.000 117.537 114.554 -0.027 0.000 2.900 114 T HA 0.190 4.535 4.350 -0.008 0.000 0.307 114 T C 1.735 176.406 174.700 -0.049 0.000 1.065 114 T CA -0.283 61.800 62.100 -0.028 0.000 1.105 114 T CB 0.529 69.386 68.868 -0.017 0.000 0.979 114 T HN 0.428 nan 8.240 nan 0.000 0.544 115 L N 1.591 122.781 121.223 -0.055 0.000 2.127 115 L HA -0.141 4.194 4.340 -0.008 0.000 0.211 115 L C 2.889 179.720 176.870 -0.065 0.000 1.089 115 L CA 1.308 56.099 54.840 -0.082 0.000 0.757 115 L CB -0.931 41.071 42.059 -0.095 0.000 0.899 115 L HN 0.760 nan 8.230 nan 0.000 0.434 116 T N -1.168 113.362 114.554 -0.040 0.000 2.788 116 T HA -0.210 4.135 4.350 -0.008 0.000 0.268 116 T C 1.896 176.582 174.700 -0.024 0.000 1.044 116 T CA 1.231 63.315 62.100 -0.027 0.000 1.139 116 T CB -0.120 68.738 68.868 -0.017 0.000 0.867 116 T HN 0.424 nan 8.240 nan 0.000 0.454 117 Q N 0.579 120.361 119.800 -0.029 0.000 2.083 117 Q HA 0.088 4.423 4.340 -0.008 0.000 0.198 117 Q C 2.702 178.663 176.000 -0.064 0.000 0.969 117 Q CA 1.245 57.032 55.803 -0.026 0.000 0.838 117 Q CB -0.256 28.469 28.738 -0.022 0.000 0.900 117 Q HN 0.532 nan 8.270 nan 0.000 0.436 118 A N 0.929 123.688 122.820 -0.101 0.000 2.121 118 A HA 0.004 4.319 4.320 -0.008 0.000 0.218 118 A C 2.161 179.669 177.584 -0.127 0.000 1.154 118 A CA 1.200 53.142 52.037 -0.158 0.000 0.679 118 A CB -0.450 18.455 19.000 -0.160 0.000 0.795 118 A HN 0.367 nan 8.150 nan 0.000 0.458 119 A N -0.482 122.291 122.820 -0.079 0.000 2.121 119 A HA 0.302 4.617 4.320 -0.008 0.000 0.218 119 A C 2.132 179.707 177.584 -0.015 0.000 1.154 119 A CA 1.424 53.430 52.037 -0.052 0.000 0.679 119 A CB -0.495 18.485 19.000 -0.034 0.000 0.795 119 A HN 0.955 nan 8.150 nan 0.000 0.458 120 A N -0.725 122.097 122.820 0.004 0.000 2.218 120 A HA 0.328 4.643 4.320 -0.008 0.000 0.209 120 A C 1.792 179.463 177.584 0.146 0.000 1.168 120 A CA 0.387 52.474 52.037 0.083 0.000 0.804 120 A CB -0.353 18.719 19.000 0.119 0.000 0.834 120 A HN 0.471 nan 8.150 nan 0.000 0.482 121 I N 0.037 120.606 120.570 -0.002 0.000 2.270 121 I HA -0.057 4.109 4.170 -0.008 0.000 0.239 121 I C -0.650 175.518 176.117 0.087 0.000 1.080 121 I CA 0.578 61.834 61.300 -0.072 0.000 1.383 121 I CB -1.228 36.487 38.000 -0.474 0.000 1.097 121 I HN 0.130 nan 8.210 nan 0.000 0.420 122 P HA -0.234 nan 4.420 nan 0.000 0.205 122 P C 1.442 178.724 177.300 -0.030 0.000 1.164 122 P CA 1.568 64.624 63.100 -0.075 0.000 0.938 122 P CB 0.015 31.672 31.700 -0.072 0.000 0.777 123 E N -0.484 119.723 120.200 0.011 0.000 2.077 123 E HA -0.171 4.174 4.350 -0.008 0.000 0.193 123 E C 1.963 178.593 176.600 0.049 0.000 0.989 123 E CA 1.667 58.076 56.400 0.015 0.000 0.800 123 E CB -1.173 28.535 29.700 0.013 0.000 0.746 123 E HN 0.086 nan 8.360 nan 0.000 0.452 124 A N -0.441 122.447 122.820 0.113 0.000 1.877 124 A HA -0.141 4.174 4.320 -0.008 0.000 0.216 124 A C 1.936 179.545 177.584 0.040 0.000 1.186 124 A CA 1.570 53.656 52.037 0.081 0.000 0.620 124 A CB -0.998 18.076 19.000 0.122 0.000 0.822 124 A HN 0.487 nan 8.150 nan 0.000 0.443 125 W N -0.635 120.692 121.300 0.044 0.000 2.576 125 W HA 0.242 4.897 4.660 -0.009 0.000 0.275 125 W C 1.961 178.465 176.519 -0.025 0.000 1.241 125 W CA 0.246 57.672 57.345 0.136 0.000 1.328 125 W CB -0.505 29.178 29.460 0.372 0.000 1.092 125 W HN 0.165 nan 8.180 nan 0.000 0.586 126 L N -0.283 120.862 121.223 -0.131 0.000 2.046 126 L HA -0.198 4.137 4.340 -0.008 0.000 0.208 126 L C 2.336 179.233 176.870 0.045 0.000 1.077 126 L CA 1.558 56.252 54.840 -0.244 0.000 0.747 126 L CB -1.133 40.742 42.059 -0.306 0.000 0.896 126 L HN -0.077 nan 8.230 nan 0.000 0.432 127 T N -0.304 114.263 114.554 0.022 0.000 2.737 127 T HA -0.163 4.182 4.350 -0.008 0.000 0.265 127 T C 2.024 176.706 174.700 -0.030 0.000 1.038 127 T CA 1.293 63.388 62.100 -0.010 0.000 1.144 127 T CB -0.270 68.573 68.868 -0.041 0.000 0.866 127 T HN 0.437 nan 8.240 nan 0.000 0.434 128 A N 1.105 123.928 122.820 0.005 0.000 1.908 128 A HA -0.096 4.219 4.320 -0.008 0.000 0.218 128 A C 2.038 179.710 177.584 0.147 0.000 1.181 128 A CA 1.658 53.698 52.037 0.005 0.000 0.627 128 A CB -0.992 17.981 19.000 -0.044 0.000 0.818 128 A HN 0.507 nan 8.150 nan 0.000 0.445 129 F N 0.448 120.499 119.950 0.169 0.000 2.146 129 F HA -0.132 4.389 4.527 -0.009 0.000 0.298 129 F C 2.443 178.377 175.800 0.222 0.000 1.096 129 F CA 2.024 60.208 58.000 0.307 0.000 1.275 129 F CB -0.466 38.823 39.000 0.482 0.000 1.008 129 F HN 0.424 nan 8.300 nan 0.000 0.480 130 Q N 0.658 120.514 119.800 0.094 0.000 1.975 130 Q HA -0.237 4.098 4.340 -0.008 0.000 0.205 130 Q C 2.314 178.263 176.000 -0.085 0.000 0.990 130 Q CA 2.668 58.456 55.803 -0.025 0.000 0.845 130 Q CB -0.558 28.227 28.738 0.078 0.000 0.913 130 Q HN 0.561 nan 8.270 nan 0.000 0.420 131 L N 0.442 121.606 121.223 -0.099 0.000 2.013 131 L HA -0.273 4.062 4.340 -0.008 0.000 0.212 131 L C 2.605 179.405 176.870 -0.118 0.000 1.073 131 L CA 1.292 56.045 54.840 -0.145 0.000 0.753 131 L CB -0.480 41.408 42.059 -0.286 0.000 0.890 131 L HN 0.333 nan 8.230 nan 0.000 0.432 132 L N -1.746 119.400 121.223 -0.128 0.000 2.023 132 L HA -0.195 4.140 4.340 -0.008 0.000 0.205 132 L C 2.463 179.150 176.870 -0.304 0.000 1.073 132 L CA 1.378 56.096 54.840 -0.202 0.000 0.745 132 L CB -0.475 41.453 42.059 -0.220 0.000 0.900 132 L HN 0.289 nan 8.230 nan 0.000 0.435 133 H N -1.406 117.509 119.070 -0.259 0.000 2.361 133 H HA 0.066 4.617 4.556 -0.008 0.000 0.308 133 H C 2.181 177.368 175.328 -0.234 0.000 1.053 133 H CA 0.712 56.584 56.048 -0.292 0.000 1.377 133 H CB 0.230 29.665 29.762 -0.546 0.000 1.434 133 H HN 0.042 nan 8.280 nan 0.000 0.548 134 L N -0.336 120.798 121.223 -0.150 0.000 2.044 134 L HA -0.097 4.238 4.340 -0.008 0.000 0.205 134 L C 2.103 178.962 176.870 -0.019 0.000 1.075 134 L CA 0.784 55.581 54.840 -0.072 0.000 0.747 134 L CB -0.163 41.861 42.059 -0.058 0.000 0.903 134 L HN 0.158 nan 8.230 nan 0.000 0.435 135 V N -0.327 119.572 119.914 -0.025 0.000 2.346 135 V HA -0.075 4.040 4.120 -0.008 0.000 0.244 135 V C 2.387 178.476 176.094 -0.009 0.000 1.037 135 V CA 1.905 64.204 62.300 -0.003 0.000 1.029 135 V CB -0.626 31.195 31.823 -0.004 0.000 0.663 135 V HN 0.526 nan 8.190 nan 0.000 0.454 136 G N -0.988 107.791 108.800 -0.035 0.000 2.539 136 G HA2 -0.070 3.885 3.960 -0.008 0.000 0.215 136 G HA3 -0.070 3.885 3.960 -0.008 0.000 0.215 136 G C 0.453 175.329 174.900 -0.040 0.000 1.141 136 G CA 0.386 45.468 45.100 -0.028 0.000 0.806 136 G HN 0.639 nan 8.290 nan 0.000 0.533 137 N N -0.582 118.081 118.700 -0.061 0.000 2.696 137 N HA -0.149 4.586 4.740 -0.008 0.000 0.256 137 N C -0.326 175.141 175.510 -0.072 0.000 1.031 137 N CA -0.075 52.947 53.050 -0.047 0.000 0.730 137 N CB -1.047 37.433 38.487 -0.011 0.000 0.894 137 N HN 0.147 nan 8.380 nan 0.000 0.544 138 V N 0.745 120.562 119.914 -0.161 0.000 2.599 138 V HA -0.052 4.063 4.120 -0.008 0.000 0.300 138 V C 0.784 176.822 176.094 -0.094 0.000 1.034 138 V CA 0.470 62.676 62.300 -0.157 0.000 1.115 138 V CB 0.921 32.579 31.823 -0.276 0.000 0.934 138 V HN 0.283 nan 8.190 nan 0.000 0.485 139 Q N 2.651 122.417 119.800 -0.057 0.000 2.297 139 Q HA 0.632 4.967 4.340 -0.008 0.000 0.268 139 Q C -0.032 175.943 176.000 -0.042 0.000 1.045 139 Q CA -0.772 55.012 55.803 -0.032 0.000 0.861 139 Q CB 1.902 30.627 28.738 -0.021 0.000 1.344 139 Q HN 0.809 nan 8.270 nan 0.000 0.452 140 A N 0.219 123.022 122.820 -0.029 0.000 2.476 140 A HA 0.480 4.795 4.320 -0.008 0.000 0.275 140 A C 1.039 178.584 177.584 -0.065 0.000 1.133 140 A CA 1.004 53.017 52.037 -0.040 0.000 0.797 140 A CB -0.844 18.142 19.000 -0.023 0.000 1.081 140 A HN 0.929 nan 8.150 nan 0.000 0.510 141 G N 2.146 110.883 108.800 -0.105 0.000 2.428 141 G HA2 -0.160 3.795 3.960 -0.008 0.000 0.199 141 G HA3 -0.160 3.795 3.960 -0.008 0.000 0.199 141 G C -0.044 174.706 174.900 -0.249 0.000 1.005 141 G CA -0.034 44.967 45.100 -0.165 0.000 0.671 141 G HN 0.687 nan 8.290 nan 0.000 0.485 142 D N 1.111 121.422 120.400 -0.150 0.000 2.533 142 D HA 0.281 4.916 4.640 -0.008 0.000 0.236 142 D C 0.172 176.383 176.300 -0.148 0.000 1.137 142 D CA 0.501 54.439 54.000 -0.104 0.000 0.867 142 D CB 0.265 41.041 40.800 -0.040 0.000 1.170 142 D HN 0.298 nan 8.370 nan 0.000 0.474 143 Y N 0.519 120.841 120.300 0.036 0.000 2.346 143 Y HA 0.270 4.815 4.550 -0.008 0.000 0.330 143 Y C 0.703 176.617 175.900 0.023 0.000 1.178 143 Y CA -0.353 57.780 58.100 0.055 0.000 1.331 143 Y CB 0.865 39.381 38.460 0.093 0.000 1.253 143 Y HN -0.008 nan 8.280 nan 0.000 0.529 144 V N 4.923 124.930 119.914 0.155 0.000 2.531 144 V HA 0.285 4.400 4.120 -0.008 0.000 0.301 144 V C -1.030 175.073 176.094 0.015 0.000 1.034 144 V CA -0.897 61.438 62.300 0.058 0.000 0.865 144 V CB 1.854 33.679 31.823 0.004 0.000 0.995 144 V HN 0.475 nan 8.190 nan 0.000 0.424 145 L N 6.762 127.969 121.223 -0.028 0.000 2.262 145 L HA 0.614 4.949 4.340 -0.008 0.000 0.288 145 L C -0.501 176.219 176.870 -0.251 0.000 1.035 145 L CA 0.202 54.952 54.840 -0.150 0.000 0.820 145 L CB 0.766 42.724 42.059 -0.167 0.000 1.204 145 L HN 0.543 nan 8.230 nan 0.000 0.424 146 I N 5.495 125.917 120.570 -0.246 0.000 2.328 146 I HA 0.282 4.447 4.170 -0.008 0.000 0.287 146 I C -0.266 175.718 176.117 -0.222 0.000 1.012 146 I CA -0.659 60.537 61.300 -0.173 0.000 1.195 146 I CB 0.455 38.404 38.000 -0.086 0.000 1.350 146 I HN 0.479 nan 8.210 nan 0.000 0.464 147 H N 5.434 124.496 119.070 -0.012 0.000 2.525 147 H HA 0.319 4.870 4.556 -0.008 0.000 0.339 147 H C 0.781 176.066 175.328 -0.072 0.000 1.109 147 H CA 0.003 56.009 56.048 -0.070 0.000 1.352 147 H CB 1.658 31.361 29.762 -0.098 0.000 1.461 147 H HN 0.819 nan 8.280 nan 0.000 0.533 148 A N 2.137 124.994 122.820 0.062 0.000 2.739 148 A HA -0.190 4.125 4.320 -0.008 0.000 0.296 148 A C 1.913 179.513 177.584 0.026 0.000 1.488 148 A CA 0.947 52.999 52.037 0.025 0.000 0.746 148 A CB -2.029 16.951 19.000 -0.033 0.000 1.047 148 A HN 0.967 nan 8.150 nan 0.000 0.477 149 G N -1.102 107.710 108.800 0.019 0.000 2.470 149 G HA2 0.183 4.138 3.960 -0.008 0.000 0.220 149 G HA3 0.183 4.138 3.960 -0.008 0.000 0.220 149 G C 0.709 175.602 174.900 -0.012 0.000 1.121 149 G CA 1.099 46.191 45.100 -0.012 0.000 0.766 149 G HN 0.877 nan 8.290 nan 0.000 0.553 150 L N 2.354 123.581 121.223 0.007 0.000 2.657 150 L HA 0.388 4.723 4.340 -0.008 0.000 0.239 150 L C 0.280 177.161 176.870 0.019 0.000 1.215 150 L CA -0.409 54.438 54.840 0.011 0.000 1.161 150 L CB 0.556 42.624 42.059 0.016 0.000 1.436 150 L HN 0.226 nan 8.230 nan 0.000 0.414 151 S N -2.159 113.549 115.700 0.013 0.000 2.806 151 S HA 0.626 5.091 4.470 -0.008 0.000 0.306 151 S C 1.049 175.658 174.600 0.016 0.000 1.167 151 S CA -0.215 57.997 58.200 0.020 0.000 0.847 151 S CB 1.027 64.238 63.200 0.018 0.000 1.216 151 S HN 0.203 nan 8.310 nan 0.000 0.532 152 G N 0.539 109.356 108.800 0.027 0.000 2.514 152 G HA2 -0.139 3.816 3.960 -0.008 0.000 0.217 152 G HA3 -0.139 3.816 3.960 -0.008 0.000 0.217 152 G C 1.164 176.046 174.900 -0.031 0.000 1.198 152 G CA 1.385 46.502 45.100 0.027 0.000 0.780 152 G HN 0.698 nan 8.290 nan 0.000 0.565 153 V N 1.410 121.315 119.914 -0.015 0.000 2.407 153 V HA 0.036 4.151 4.120 -0.008 0.000 0.245 153 V C 3.139 179.171 176.094 -0.103 0.000 1.041 153 V CA 1.746 64.012 62.300 -0.057 0.000 1.040 153 V CB -1.051 30.800 31.823 0.047 0.000 0.671 153 V HN 0.455 nan 8.190 nan 0.000 0.455 154 G N 1.014 109.792 108.800 -0.036 0.000 2.446 154 G HA2 -0.307 3.648 3.960 -0.008 0.000 0.217 154 G HA3 -0.307 3.648 3.960 -0.008 0.000 0.217 154 G C 1.793 176.627 174.900 -0.111 0.000 1.168 154 G CA 1.867 46.939 45.100 -0.047 0.000 0.771 154 G HN 0.566 nan 8.290 nan 0.000 0.551 155 T N -0.501 113.985 114.554 -0.112 0.000 2.833 155 T HA 0.165 4.510 4.350 -0.008 0.000 0.269 155 T C 2.509 177.042 174.700 -0.278 0.000 1.054 155 T CA 1.715 63.744 62.100 -0.118 0.000 1.135 155 T CB -0.290 68.558 68.868 -0.032 0.000 0.869 155 T HN 0.355 nan 8.240 nan 0.000 0.466 156 A N 1.764 124.256 122.820 -0.547 0.000 1.897 156 A HA 0.488 4.803 4.320 -0.008 0.000 0.215 156 A C 2.813 179.998 177.584 -0.665 0.000 1.181 156 A CA 1.446 52.745 52.037 -1.231 0.000 0.620 156 A CB -1.305 16.635 19.000 -1.766 0.000 0.821 156 A HN 0.692 nan 8.150 nan 0.000 0.443 157 A N 0.093 122.703 122.820 -0.352 0.000 1.933 157 A HA -0.082 4.233 4.320 -0.008 0.000 0.218 157 A C 2.069 179.579 177.584 -0.124 0.000 1.175 157 A CA 1.473 53.407 52.037 -0.173 0.000 0.628 157 A CB -0.638 18.300 19.000 -0.104 0.000 0.814 157 A HN 0.498 nan 8.150 nan 0.000 0.444 158 I N -0.502 119.990 120.570 -0.129 0.000 2.208 158 I HA -0.337 3.828 4.170 -0.008 0.000 0.245 158 I C 2.776 178.857 176.117 -0.060 0.000 1.097 158 I CA 1.649 62.898 61.300 -0.086 0.000 1.363 158 I CB -0.367 37.587 38.000 -0.078 0.000 1.051 158 I HN 0.467 nan 8.210 nan 0.000 0.413 159 Q N 0.241 119.999 119.800 -0.070 0.000 2.096 159 Q HA -0.074 4.261 4.340 -0.008 0.000 0.197 159 Q C 2.412 178.432 176.000 0.033 0.000 0.964 159 Q CA 1.080 56.885 55.803 0.003 0.000 0.838 159 Q CB -0.036 28.753 28.738 0.086 0.000 0.906 159 Q HN 0.507 nan 8.270 nan 0.000 0.444 160 L N 0.274 121.521 121.223 0.040 0.000 2.093 160 L HA -0.154 4.181 4.340 -0.008 0.000 0.208 160 L C 2.319 179.238 176.870 0.081 0.000 1.085 160 L CA 1.126 56.043 54.840 0.128 0.000 0.755 160 L CB -0.546 41.647 42.059 0.222 0.000 0.904 160 L HN 0.259 nan 8.230 nan 0.000 0.435 161 T N -1.123 113.438 114.554 0.012 0.000 2.788 161 T HA -0.194 4.151 4.350 -0.008 0.000 0.268 161 T C 2.042 176.733 174.700 -0.014 0.000 1.044 161 T CA 1.105 63.193 62.100 -0.021 0.000 1.139 161 T CB -0.135 68.709 68.868 -0.040 0.000 0.867 161 T HN 0.092 nan 8.240 nan 0.000 0.454 162 R N 0.861 121.355 120.500 -0.009 0.000 2.090 162 R HA 0.242 4.577 4.340 -0.008 0.000 0.228 162 R C 2.233 178.527 176.300 -0.010 0.000 1.110 162 R CA 1.076 57.170 56.100 -0.010 0.000 0.973 162 R CB -0.520 29.775 30.300 -0.008 0.000 0.869 162 R HN 0.379 nan 8.270 nan 0.000 0.440 163 M N -1.009 118.588 119.600 -0.005 0.000 2.319 163 M HA 0.026 4.501 4.480 -0.008 0.000 0.265 163 M C 1.541 177.841 176.300 0.001 0.000 1.068 163 M CA 1.569 56.850 55.300 -0.031 0.000 1.118 163 M CB 0.067 32.626 32.600 -0.069 0.000 1.395 163 M HN 0.215 nan 8.290 nan 0.000 0.435 164 A N -0.199 122.650 122.820 0.049 0.000 2.168 164 A HA 0.218 4.533 4.320 -0.008 0.000 0.215 164 A C 1.553 179.148 177.584 0.018 0.000 1.152 164 A CA 0.982 53.064 52.037 0.075 0.000 0.716 164 A CB -0.918 18.114 19.000 0.053 0.000 0.794 164 A HN 0.746 nan 8.150 nan 0.000 0.465 165 G N -2.262 106.535 108.800 -0.006 0.000 2.137 165 G HA2 0.126 4.081 3.960 -0.008 0.000 0.237 165 G HA3 0.126 4.081 3.960 -0.008 0.000 0.237 165 G C 0.336 175.210 174.900 -0.043 0.000 1.002 165 G CA 0.465 45.552 45.100 -0.022 0.000 0.702 165 G HN 1.504 nan 8.290 nan 0.000 0.515 166 A N -0.721 122.072 122.820 -0.047 0.000 2.248 166 A HA 0.883 5.198 4.320 -0.008 0.000 0.316 166 A C 0.251 177.802 177.584 -0.055 0.000 1.101 166 A CA -0.631 51.364 52.037 -0.070 0.000 0.875 166 A CB 0.809 19.770 19.000 -0.066 0.000 1.207 166 A HN 0.761 nan 8.150 nan 0.000 0.504 167 I N 1.881 122.415 120.570 -0.061 0.000 2.371 167 I HA 0.290 4.455 4.170 -0.008 0.000 0.282 167 I C -2.311 173.842 176.117 0.061 0.000 1.031 167 I CA -1.942 59.368 61.300 0.017 0.000 1.180 167 I CB 1.700 39.725 38.000 0.042 0.000 1.336 167 I HN 0.386 nan 8.210 nan 0.000 0.467 168 P HA 0.347 nan 4.420 nan 0.000 0.285 168 P C -1.044 176.198 177.300 -0.096 0.000 1.259 168 P CA -0.234 62.846 63.100 -0.034 0.000 0.794 168 P CB 1.334 33.000 31.700 -0.057 0.000 0.940 169 L N 2.877 124.025 121.223 -0.125 0.000 2.385 169 L HA 0.556 4.891 4.340 -0.008 0.000 0.273 169 L C -0.129 176.596 176.870 -0.240 0.000 0.990 169 L CA -1.167 53.522 54.840 -0.252 0.000 0.821 169 L CB 2.297 44.261 42.059 -0.159 0.000 1.279 169 L HN 0.078 nan 8.230 nan 0.000 0.412 170 V N 0.831 120.545 119.914 -0.333 0.000 2.667 170 V HA 0.668 4.783 4.120 -0.008 0.000 0.308 170 V C 0.100 176.102 176.094 -0.153 0.000 1.048 170 V CA -0.494 61.674 62.300 -0.220 0.000 0.928 170 V CB 2.240 33.952 31.823 -0.184 0.000 1.004 170 V HN 0.880 nan 8.190 nan 0.000 0.444 171 T N 0.665 115.207 114.554 -0.020 0.000 2.848 171 T HA 0.910 5.255 4.350 -0.008 0.000 0.285 171 T C -0.605 174.220 174.700 0.208 0.000 0.995 171 T CA -0.225 61.962 62.100 0.145 0.000 0.970 171 T CB 1.771 70.733 68.868 0.158 0.000 0.976 171 T HN 1.310 nan 8.240 nan 0.000 0.441 172 A N 1.512 124.500 122.820 0.279 0.000 2.583 172 A HA 0.913 5.228 4.320 -0.008 0.000 0.289 172 A C 0.367 178.048 177.584 0.160 0.000 1.151 172 A CA -0.645 51.550 52.037 0.264 0.000 0.695 172 A CB 0.957 20.016 19.000 0.100 0.000 1.290 172 A HN 1.398 nan 8.150 nan 0.000 0.419 173 G N -0.253 108.576 108.800 0.049 0.000 4.098 173 G HA2 0.503 4.458 3.960 -0.008 0.000 0.300 173 G HA3 0.503 4.458 3.960 -0.008 0.000 0.300 173 G C -0.079 174.724 174.900 -0.163 0.000 1.187 173 G CA 0.768 45.684 45.100 -0.306 0.000 0.964 173 G HN 1.544 nan 8.290 nan 0.000 0.559 174 S N -1.034 114.610 115.700 -0.094 0.000 2.578 174 S HA 0.200 4.666 4.470 -0.008 0.000 0.285 174 S C 0.327 174.906 174.600 -0.035 0.000 1.126 174 S CA -0.478 57.687 58.200 -0.059 0.000 0.878 174 S CB 1.329 64.508 63.200 -0.036 0.000 1.091 174 S HN -0.005 nan 8.310 nan 0.000 0.450 175 Q N 2.501 122.284 119.800 -0.028 0.000 2.119 175 Q HA -0.070 4.265 4.340 -0.008 0.000 0.201 175 Q C 1.741 177.735 176.000 -0.010 0.000 0.972 175 Q CA 1.508 57.301 55.803 -0.016 0.000 0.847 175 Q CB -0.285 28.446 28.738 -0.011 0.000 0.903 175 Q HN 0.795 nan 8.270 nan 0.000 0.433 176 K N 0.913 121.309 120.400 -0.007 0.000 2.103 176 K HA -0.158 4.157 4.320 -0.008 0.000 0.207 176 K C 1.848 178.450 176.600 0.002 0.000 1.048 176 K CA 1.298 57.586 56.287 0.001 0.000 0.930 176 K CB 0.182 32.685 32.500 0.005 0.000 0.716 176 K HN 0.040 nan 8.250 nan 0.000 0.444 177 K N 0.234 120.633 120.400 -0.001 0.000 2.044 177 K HA -0.027 4.288 4.320 -0.008 0.000 0.204 177 K C 2.104 178.700 176.600 -0.006 0.000 1.049 177 K CA 1.052 57.341 56.287 0.003 0.000 0.945 177 K CB -0.106 32.398 32.500 0.007 0.000 0.724 177 K HN 0.098 nan 8.250 nan 0.000 0.440 178 L N 1.498 122.712 121.223 -0.015 0.000 2.079 178 L HA -0.259 4.076 4.340 -0.008 0.000 0.210 178 L C 2.506 179.354 176.870 -0.036 0.000 1.081 178 L CA 1.420 56.239 54.840 -0.035 0.000 0.752 178 L CB -0.443 41.592 42.059 -0.039 0.000 0.896 178 L HN 0.282 nan 8.230 nan 0.000 0.433 179 Q N -1.035 118.753 119.800 -0.020 0.000 2.084 179 Q HA -0.254 4.081 4.340 -0.008 0.000 0.202 179 Q C 2.194 178.189 176.000 -0.009 0.000 0.978 179 Q CA 1.678 57.473 55.803 -0.014 0.000 0.844 179 Q CB -0.194 28.541 28.738 -0.004 0.000 0.898 179 Q HN 0.352 nan 8.270 nan 0.000 0.426 180 M N 0.623 120.221 119.600 -0.003 0.000 2.175 180 M HA -0.053 4.422 4.480 -0.008 0.000 0.264 180 M C 1.922 178.219 176.300 -0.004 0.000 1.063 180 M CA 1.752 57.055 55.300 0.005 0.000 1.119 180 M CB -0.476 32.134 32.600 0.016 0.000 1.377 180 M HN 0.135 nan 8.290 nan 0.000 0.415 181 A N -0.301 122.508 122.820 -0.020 0.000 1.908 181 A HA -0.234 4.081 4.320 -0.008 0.000 0.218 181 A C 2.198 179.754 177.584 -0.048 0.000 1.181 181 A CA 2.073 54.087 52.037 -0.039 0.000 0.627 181 A CB -1.049 17.914 19.000 -0.061 0.000 0.818 181 A HN 0.713 nan 8.150 nan 0.000 0.445 182 E N 0.039 120.210 120.200 -0.048 0.000 2.077 182 E HA -0.215 4.130 4.350 -0.008 0.000 0.193 182 E C 1.793 178.381 176.600 -0.021 0.000 0.989 182 E CA 1.389 57.763 56.400 -0.043 0.000 0.800 182 E CB -0.127 29.551 29.700 -0.036 0.000 0.746 182 E HN 0.615 nan 8.360 nan 0.000 0.452 183 K N 0.072 120.466 120.400 -0.009 0.000 2.362 183 K HA -0.065 4.250 4.320 -0.008 0.000 0.200 183 K C 1.834 178.440 176.600 0.010 0.000 1.046 183 K CA 0.512 56.801 56.287 0.004 0.000 0.952 183 K CB 0.028 32.535 32.500 0.012 0.000 0.753 183 K HN 0.250 nan 8.250 nan 0.000 0.466 184 L N -0.036 121.189 121.223 0.004 0.000 2.612 184 L HA 0.092 4.427 4.340 -0.008 0.000 0.230 184 L C 0.839 177.708 176.870 -0.002 0.000 1.140 184 L CA 0.159 55.005 54.840 0.010 0.000 0.896 184 L CB 0.066 42.127 42.059 0.005 0.000 1.065 184 L HN 0.351 nan 8.230 nan 0.000 0.447 185 G N 0.170 108.965 108.800 -0.009 0.000 2.140 185 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.211 185 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.211 185 G C 0.246 175.130 174.900 -0.027 0.000 1.013 185 G CA -0.135 44.959 45.100 -0.010 0.000 0.705 185 G HN 0.443 nan 8.290 nan 0.000 0.508 186 A N -0.095 122.696 122.820 -0.049 0.000 2.409 186 A HA 0.840 5.155 4.320 -0.008 0.000 0.262 186 A C 1.601 179.129 177.584 -0.093 0.000 1.113 186 A CA 0.913 52.896 52.037 -0.090 0.000 0.790 186 A CB 0.697 19.621 19.000 -0.127 0.000 1.046 186 A HN 1.772 nan 8.150 nan 0.000 0.496 187 A N 2.484 125.244 122.820 -0.101 0.000 1.898 187 A HA 0.414 4.729 4.320 -0.008 0.000 0.216 187 A C 1.245 178.696 177.584 -0.222 0.000 1.181 187 A CA 1.848 53.855 52.037 -0.051 0.000 0.620 187 A CB -0.300 18.742 19.000 0.069 0.000 0.819 187 A HN 2.211 nan 8.150 nan 0.000 0.442 188 A N -2.472 120.042 122.820 -0.510 0.000 2.594 188 A HA 0.629 4.944 4.320 -0.008 0.000 0.295 188 A C -0.189 176.918 177.584 -0.794 0.000 1.071 188 A CA 0.026 51.658 52.037 -0.675 0.000 0.685 188 A CB 0.810 19.166 19.000 -1.073 0.000 1.285 188 A HN 1.258 nan 8.150 nan 0.000 0.405 189 G N -0.051 108.295 108.800 -0.757 0.000 2.617 189 G HA2 0.665 4.620 3.960 -0.008 0.000 0.306 189 G HA3 0.665 4.620 3.960 -0.008 0.000 0.306 189 G C -1.227 173.310 174.900 -0.605 0.000 1.360 189 G CA -0.451 44.263 45.100 -0.644 0.000 0.983 189 G HN 0.498 nan 8.290 nan 0.000 0.496 190 F N 1.214 121.160 119.950 -0.005 0.000 2.520 190 F HA 0.402 4.924 4.527 -0.008 0.000 0.322 190 F C 0.270 176.113 175.800 0.071 0.000 1.103 190 F CA -1.330 56.695 58.000 0.042 0.000 0.926 190 F CB 2.450 41.504 39.000 0.090 0.000 1.154 190 F HN 0.283 nan 8.300 nan 0.000 0.453 191 N N 2.843 121.677 118.700 0.223 0.000 2.469 191 N HA 0.009 4.744 4.740 -0.008 0.000 0.239 191 N C 0.575 176.142 175.510 0.096 0.000 1.053 191 N CA -0.272 52.826 53.050 0.081 0.000 0.937 191 N CB 0.409 38.896 38.487 0.000 0.000 1.163 191 N HN 0.694 nan 8.380 nan 0.000 0.509 192 Y N 3.130 123.534 120.300 0.172 0.000 2.333 192 Y HA 0.025 4.570 4.550 -0.008 0.000 0.290 192 Y C 1.361 177.333 175.900 0.120 0.000 1.144 192 Y CA 1.061 59.275 58.100 0.191 0.000 1.228 192 Y CB -0.113 38.501 38.460 0.257 0.000 0.985 192 Y HN 0.303 nan 8.280 nan 0.000 0.542 193 K N 0.405 120.604 120.400 -0.334 0.000 2.288 193 K HA -0.021 4.294 4.320 -0.008 0.000 0.201 193 K C 1.696 178.260 176.600 -0.060 0.000 1.048 193 K CA 0.885 57.067 56.287 -0.175 0.000 0.956 193 K CB 0.030 32.345 32.500 -0.308 0.000 0.746 193 K HN 0.283 nan 8.250 nan 0.000 0.461 194 K N 1.015 121.387 120.400 -0.047 0.000 2.244 194 K HA 0.031 4.346 4.320 -0.008 0.000 0.200 194 K C 0.711 177.314 176.600 0.004 0.000 1.052 194 K CA 0.745 57.023 56.287 -0.016 0.000 0.980 194 K CB 0.503 32.997 32.500 -0.010 0.000 0.838 194 K HN 0.383 nan 8.250 nan 0.000 0.481 195 E N 0.268 120.485 120.200 0.029 0.000 2.446 195 E HA 0.231 4.576 4.350 -0.008 0.000 0.276 195 E C -1.477 175.120 176.600 -0.004 0.000 0.969 195 E CA -0.876 55.526 56.400 0.004 0.000 0.800 195 E CB 1.136 30.838 29.700 0.003 0.000 1.341 195 E HN -0.275 nan 8.360 nan 0.000 0.460 196 D N 0.878 121.218 120.400 -0.099 0.000 2.339 196 D HA 0.095 4.730 4.640 -0.008 0.000 0.241 196 D C 0.344 176.478 176.300 -0.278 0.000 1.183 196 D CA -0.671 53.196 54.000 -0.222 0.000 0.859 196 D CB 0.388 41.031 40.800 -0.260 0.000 1.067 196 D HN 0.524 nan 8.370 nan 0.000 0.484 197 F N 2.399 122.219 119.950 -0.216 0.000 2.407 197 F HA 0.024 4.546 4.527 -0.008 0.000 0.299 197 F C 2.026 177.633 175.800 -0.322 0.000 1.097 197 F CA 0.176 58.001 58.000 -0.292 0.000 1.422 197 F CB -0.589 38.390 39.000 -0.035 0.000 1.067 197 F HN 0.283 nan 8.300 nan 0.000 0.539 198 S N 0.389 115.657 115.700 -0.719 0.000 2.348 198 S HA -0.172 4.293 4.470 -0.008 0.000 0.221 198 S C 2.083 176.501 174.600 -0.304 0.000 1.033 198 S CA 1.565 59.479 58.200 -0.475 0.000 1.010 198 S CB -0.324 62.538 63.200 -0.564 0.000 0.891 198 S HN 0.470 nan 8.310 nan 0.000 0.442 199 E N 1.329 121.341 120.200 -0.313 0.000 2.072 199 E HA -0.030 4.315 4.350 -0.008 0.000 0.191 199 E C 2.388 178.837 176.600 -0.252 0.000 0.985 199 E CA 1.111 57.370 56.400 -0.234 0.000 0.801 199 E CB -0.820 28.758 29.700 -0.203 0.000 0.750 199 E HN 0.566 nan 8.360 nan 0.000 0.452 200 A N 0.950 123.529 122.820 -0.401 0.000 1.908 200 A HA -0.190 4.125 4.320 -0.008 0.000 0.218 200 A C 2.462 179.775 177.584 -0.451 0.000 1.181 200 A CA 2.284 53.958 52.037 -0.605 0.000 0.627 200 A CB -0.938 17.224 19.000 -1.397 0.000 0.818 200 A HN 0.267 nan 8.150 nan 0.000 0.445 201 T N 0.334 114.668 114.554 -0.366 0.000 2.777 201 T HA -0.034 4.311 4.350 -0.008 0.000 0.266 201 T C 1.812 176.502 174.700 -0.017 0.000 1.040 201 T CA 1.359 63.439 62.100 -0.033 0.000 1.141 201 T CB -0.372 68.528 68.868 0.053 0.000 0.868 201 T HN 0.359 nan 8.240 nan 0.000 0.444 202 L N 0.798 121.971 121.223 -0.083 0.000 2.083 202 L HA -0.114 4.221 4.340 -0.008 0.000 0.209 202 L C 2.637 179.471 176.870 -0.060 0.000 1.083 202 L CA 1.341 56.133 54.840 -0.079 0.000 0.752 202 L CB -0.433 41.570 42.059 -0.093 0.000 0.899 202 L HN 0.235 nan 8.230 nan 0.000 0.433 203 K N 0.049 120.422 120.400 -0.044 0.000 2.025 203 K HA -0.220 4.095 4.320 -0.008 0.000 0.207 203 K C 2.160 178.780 176.600 0.033 0.000 1.049 203 K CA 1.423 57.702 56.287 -0.013 0.000 0.933 203 K CB -0.237 32.258 32.500 -0.008 0.000 0.714 203 K HN 0.077 nan 8.250 nan 0.000 0.438 204 F N 1.709 121.634 119.950 -0.042 0.000 2.171 204 F HA -0.133 4.389 4.527 -0.008 0.000 0.300 204 F C 1.834 177.562 175.800 -0.120 0.000 1.090 204 F CA 1.845 59.844 58.000 -0.002 0.000 1.293 204 F CB -0.199 38.878 39.000 0.128 0.000 1.013 204 F HN 0.158 nan 8.300 nan 0.000 0.486 205 T N -2.593 111.883 114.554 -0.129 0.000 3.235 205 T HA 0.101 4.446 4.350 -0.008 0.000 0.251 205 T C 0.496 175.057 174.700 -0.231 0.000 1.060 205 T CA -0.216 61.627 62.100 -0.429 0.000 0.949 205 T CB -0.264 68.251 68.868 -0.589 0.000 1.020 205 T HN 0.159 nan 8.240 nan 0.000 0.564 206 K N 0.669 120.980 120.400 -0.149 0.000 3.071 206 K HA -0.209 4.106 4.320 -0.008 0.000 0.265 206 K C 1.227 177.785 176.600 -0.070 0.000 1.060 206 K CA 0.789 57.021 56.287 -0.093 0.000 0.767 206 K CB -2.491 29.963 32.500 -0.075 0.000 1.241 206 K HN 1.126 nan 8.250 nan 0.000 0.486 207 G N -1.576 107.179 108.800 -0.075 0.000 2.179 207 G HA2 -0.369 3.586 3.960 -0.008 0.000 0.260 207 G HA3 -0.369 3.586 3.960 -0.008 0.000 0.260 207 G C 1.075 175.942 174.900 -0.055 0.000 0.977 207 G CA 0.920 45.985 45.100 -0.058 0.000 0.641 207 G HN 0.869 nan 8.290 nan 0.000 0.533 208 A N -0.195 122.582 122.820 -0.070 0.000 1.898 208 A HA 0.580 4.895 4.320 -0.008 0.000 0.214 208 A C 2.352 179.903 177.584 -0.055 0.000 1.183 208 A CA 2.350 54.358 52.037 -0.049 0.000 0.622 208 A CB -0.436 18.550 19.000 -0.023 0.000 0.824 208 A HN 2.680 nan 8.150 nan 0.000 0.444 209 G N -2.103 106.640 108.800 -0.095 0.000 2.592 209 G HA2 0.219 4.174 3.960 -0.008 0.000 0.684 209 G HA3 0.219 4.174 3.960 -0.008 0.000 0.684 209 G C -0.180 174.687 174.900 -0.055 0.000 1.291 209 G CA -0.205 44.850 45.100 -0.074 0.000 0.891 209 G HN 1.667 nan 8.290 nan 0.000 0.544 210 V N -1.812 118.099 119.914 -0.005 0.000 2.644 210 V HA 0.640 4.756 4.120 -0.008 0.000 0.295 210 V C 1.132 177.283 176.094 0.095 0.000 1.053 210 V CA 0.216 62.564 62.300 0.081 0.000 0.987 210 V CB 1.582 33.449 31.823 0.074 0.000 1.006 210 V HN 0.802 nan 8.190 nan 0.000 0.472 211 N N 1.760 120.548 118.700 0.147 0.000 2.415 211 N HA 0.276 5.011 4.740 -0.008 0.000 0.176 211 N C -0.218 175.342 175.510 0.084 0.000 1.042 211 N CA 0.262 53.374 53.050 0.103 0.000 0.902 211 N CB 0.304 38.851 38.487 0.100 0.000 0.986 211 N HN 0.633 nan 8.380 nan 0.000 0.447 212 L N 0.882 122.157 121.223 0.086 0.000 2.464 212 L HA 0.514 4.849 4.340 -0.008 0.000 0.266 212 L C -1.812 175.110 176.870 0.087 0.000 0.965 212 L CA -0.543 54.347 54.840 0.084 0.000 0.833 212 L CB 1.709 43.796 42.059 0.047 0.000 1.296 212 L HN -0.081 nan 8.230 nan 0.000 0.405 213 I N 5.926 126.582 120.570 0.145 0.000 2.389 213 I HA 0.342 4.507 4.170 -0.008 0.000 0.288 213 I C -0.592 175.687 176.117 0.270 0.000 0.999 213 I CA -0.577 60.820 61.300 0.161 0.000 1.129 213 I CB 1.746 39.837 38.000 0.151 0.000 1.288 213 I HN 0.440 nan 8.210 nan 0.000 0.444 214 L N 5.477 126.819 121.223 0.198 0.000 2.397 214 L HA 0.261 4.596 4.340 -0.008 0.000 0.263 214 L C -0.260 176.853 176.870 0.406 0.000 1.136 214 L CA -0.300 54.739 54.840 0.331 0.000 1.019 214 L CB -0.098 42.099 42.059 0.229 0.000 1.352 214 L HN 0.542 nan 8.230 nan 0.000 0.420 215 D N 1.752 122.418 120.400 0.444 0.000 2.295 215 D HA 0.164 4.799 4.640 -0.008 0.000 0.248 215 D C 0.473 176.660 176.300 -0.188 0.000 1.154 215 D CA -0.448 53.752 54.000 0.333 0.000 0.857 215 D CB 1.250 42.393 40.800 0.571 0.000 1.117 215 D HN 0.555 nan 8.370 nan 0.000 0.468 216 C N 3.862 122.944 119.300 -0.362 0.000 3.226 216 C HA 0.443 4.898 4.460 -0.008 0.000 0.258 216 C C 1.152 175.911 174.990 -0.385 0.000 1.688 216 C CA -0.615 58.025 59.018 -0.630 0.000 1.774 216 C CB -1.002 26.217 27.740 -0.869 0.000 3.167 216 C HN 0.534 nan 8.230 nan 0.000 0.509 217 I N 1.281 121.633 120.570 -0.364 0.000 3.136 217 I HA 0.406 4.571 4.170 -0.008 0.000 0.262 217 I C 2.048 178.012 176.117 -0.256 0.000 1.132 217 I CA 1.895 62.912 61.300 -0.471 0.000 1.450 217 I CB -1.508 35.834 38.000 -1.095 0.000 1.315 217 I HN 0.576 nan 8.210 nan 0.000 0.460 218 G N 1.195 109.933 108.800 -0.102 0.000 2.972 218 G HA2 -0.266 3.690 3.960 -0.008 0.000 0.265 218 G HA3 -0.266 3.690 3.960 -0.008 0.000 0.265 218 G C 1.137 176.158 174.900 0.202 0.000 1.506 218 G CA 0.371 45.502 45.100 0.053 0.000 1.016 218 G HN 0.513 nan 8.290 nan 0.000 0.563 219 G N 0.626 109.519 108.800 0.155 0.000 2.443 219 G HA2 0.165 4.120 3.960 -0.008 0.000 0.219 219 G HA3 0.165 4.120 3.960 -0.008 0.000 0.219 219 G C 2.129 177.241 174.900 0.354 0.000 1.131 219 G CA 2.528 47.798 45.100 0.283 0.000 0.775 219 G HN 1.869 nan 8.290 nan 0.000 0.547 220 S N -1.257 114.573 115.700 0.217 0.000 2.461 220 S HA 0.087 4.552 4.470 -0.008 0.000 0.228 220 S C 1.854 176.650 174.600 0.326 0.000 1.005 220 S CA 0.269 58.600 58.200 0.218 0.000 0.942 220 S CB -0.413 62.883 63.200 0.161 0.000 0.776 220 S HN 0.545 nan 8.310 nan 0.000 0.514 221 Y N 0.831 121.174 120.300 0.073 0.000 2.458 221 Y HA 0.160 4.705 4.550 -0.008 0.000 0.254 221 Y C 2.168 178.152 175.900 0.140 0.000 1.120 221 Y CA -0.539 57.612 58.100 0.085 0.000 1.282 221 Y CB 0.040 38.505 38.460 0.009 0.000 1.109 221 Y HN 0.439 nan 8.280 nan 0.000 0.526 222 W N 1.600 123.104 121.300 0.340 0.000 2.338 222 W HA -0.198 4.457 4.660 -0.008 0.000 0.304 222 W C 1.056 177.704 176.519 0.215 0.000 1.212 222 W CA 1.372 58.974 57.345 0.428 0.000 1.264 222 W CB -0.775 28.933 29.460 0.413 0.000 1.142 222 W HN 0.131 nan 8.180 nan 0.000 0.512 223 E N 1.107 120.696 120.200 -1.019 0.000 2.058 223 E HA -0.220 4.125 4.350 -0.008 0.000 0.194 223 E C 2.176 178.480 176.600 -0.493 0.000 0.997 223 E CA 2.087 57.842 56.400 -1.075 0.000 0.801 223 E CB -0.272 28.810 29.700 -1.030 0.000 0.746 223 E HN 0.428 nan 8.360 nan 0.000 0.450 224 K N 0.312 120.452 120.400 -0.433 0.000 2.116 224 K HA -0.031 4.284 4.320 -0.008 0.000 0.203 224 K C 1.940 178.354 176.600 -0.309 0.000 1.052 224 K CA 0.544 56.530 56.287 -0.501 0.000 0.952 224 K CB -0.021 31.918 32.500 -0.936 0.000 0.729 224 K HN 0.011 nan 8.250 nan 0.000 0.446 225 N N 0.890 119.502 118.700 -0.147 0.000 2.104 225 N HA -0.134 4.601 4.740 -0.008 0.000 0.190 225 N C 1.862 177.060 175.510 -0.521 0.000 1.024 225 N CA 1.159 54.039 53.050 -0.284 0.000 0.853 225 N CB -0.218 37.959 38.487 -0.518 0.000 1.008 225 N HN -0.038 nan 8.380 nan 0.000 0.424 226 V N 1.423 121.084 119.914 -0.421 0.000 2.427 226 V HA -0.143 3.972 4.120 -0.008 0.000 0.248 226 V C 1.743 177.767 176.094 -0.116 0.000 1.051 226 V CA 1.277 63.441 62.300 -0.227 0.000 1.048 226 V CB -0.605 31.280 31.823 0.104 0.000 0.666 226 V HN 0.227 nan 8.190 nan 0.000 0.456 227 N N 0.670 119.289 118.700 -0.135 0.000 2.106 227 N HA -0.152 4.583 4.740 -0.008 0.000 0.188 227 N C 1.762 177.212 175.510 -0.100 0.000 1.029 227 N CA 1.922 54.911 53.050 -0.103 0.000 0.848 227 N CB -0.524 37.869 38.487 -0.156 0.000 1.007 227 N HN 0.740 nan 8.380 nan 0.000 0.423 228 C N -0.611 118.612 119.300 -0.129 0.000 2.576 228 C HA 0.395 4.850 4.460 -0.008 0.000 0.267 228 C C 0.839 175.784 174.990 -0.075 0.000 1.364 228 C CA -1.271 57.693 59.018 -0.090 0.000 1.723 228 C CB -1.669 26.036 27.740 -0.058 0.000 1.778 228 C HN 0.221 nan 8.230 nan 0.000 0.572 229 L N 2.592 123.750 121.223 -0.109 0.000 2.410 229 L HA 0.573 4.908 4.340 -0.008 0.000 0.273 229 L C 0.619 177.461 176.870 -0.047 0.000 1.152 229 L CA 0.076 54.863 54.840 -0.088 0.000 0.855 229 L CB 0.020 41.998 42.059 -0.136 0.000 1.129 229 L HN 0.432 nan 8.230 nan 0.000 0.463 230 A N 5.348 128.156 122.820 -0.020 0.000 2.280 230 A HA 0.419 4.734 4.320 -0.008 0.000 0.268 230 A C -0.037 177.527 177.584 -0.034 0.000 1.111 230 A CA -0.651 51.373 52.037 -0.021 0.000 0.814 230 A CB 0.029 19.038 19.000 0.015 0.000 1.093 230 A HN 0.785 nan 8.150 nan 0.000 0.498 231 L N 0.619 121.808 121.223 -0.057 0.000 2.490 231 L HA 0.056 4.391 4.340 -0.008 0.000 0.274 231 L C 0.165 177.017 176.870 -0.030 0.000 1.201 231 L CA 0.473 55.266 54.840 -0.077 0.000 0.869 231 L CB -0.019 41.983 42.059 -0.095 0.000 1.123 231 L HN 0.840 nan 8.230 nan 0.000 0.484 232 D N 0.945 121.330 120.400 -0.025 0.000 3.039 232 D HA -0.150 4.485 4.640 -0.008 0.000 0.222 232 D C 0.577 176.895 176.300 0.030 0.000 1.179 232 D CA 1.171 55.173 54.000 0.003 0.000 0.880 232 D CB -1.231 39.569 40.800 -0.001 0.000 1.115 232 D HN 0.797 nan 8.370 nan 0.000 0.416 233 G N -0.268 108.556 108.800 0.040 0.000 2.527 233 G HA2 0.382 4.337 3.960 -0.008 0.000 0.248 233 G HA3 0.382 4.337 3.960 -0.008 0.000 0.248 233 G C 0.191 175.156 174.900 0.110 0.000 1.231 233 G CA -0.484 44.657 45.100 0.067 0.000 0.838 233 G HN 0.011 nan 8.290 nan 0.000 0.570 234 R N -0.095 120.478 120.500 0.120 0.000 2.368 234 R HA 0.385 4.720 4.340 -0.008 0.000 0.302 234 R C -0.964 175.497 176.300 0.267 0.000 1.002 234 R CA -0.594 55.602 56.100 0.160 0.000 0.929 234 R CB 1.387 31.750 30.300 0.105 0.000 1.073 234 R HN 0.584 nan 8.270 nan 0.000 0.464 235 W N 4.964 126.307 121.300 0.072 0.000 2.483 235 W HA 0.365 5.020 4.660 -0.008 0.000 0.291 235 W C -1.451 175.135 176.519 0.112 0.000 0.997 235 W CA -1.250 56.158 57.345 0.105 0.000 1.591 235 W CB 0.738 30.271 29.460 0.120 0.000 1.434 235 W HN 0.239 nan 8.180 nan 0.000 0.420 236 V N 7.387 127.515 119.914 0.357 0.000 2.470 236 V HA 0.111 4.226 4.120 -0.008 0.000 0.276 236 V C 0.011 176.261 176.094 0.261 0.000 1.040 236 V CA -0.308 62.124 62.300 0.220 0.000 1.008 236 V CB 0.681 32.614 31.823 0.183 0.000 0.990 236 V HN 0.325 nan 8.190 nan 0.000 0.477 237 L N 7.624 128.913 121.223 0.109 0.000 2.307 237 L HA 0.596 4.931 4.340 -0.008 0.000 0.284 237 L C -0.383 176.604 176.870 0.195 0.000 1.023 237 L CA -0.153 54.722 54.840 0.060 0.000 0.810 237 L CB 1.233 43.191 42.059 -0.167 0.000 1.231 237 L HN 0.704 nan 8.230 nan 0.000 0.423 238 Y N 3.158 123.457 120.300 -0.002 0.000 3.070 238 Y HA 0.664 5.209 4.550 -0.009 0.000 0.254 238 Y C 0.272 176.178 175.900 0.011 0.000 1.070 238 Y CA -0.184 57.919 58.100 0.004 0.000 1.229 238 Y CB -0.441 38.032 38.460 0.022 0.000 1.264 238 Y HN 0.463 nan 8.280 nan 0.000 0.639 239 G N 0.896 109.540 108.800 -0.261 0.000 2.467 239 G HA2 0.294 4.249 3.960 -0.008 0.000 0.178 239 G HA3 0.294 4.249 3.960 -0.008 0.000 0.178 239 G C 0.425 175.240 174.900 -0.142 0.000 1.461 239 G CA 0.170 45.111 45.100 -0.265 0.000 0.675 239 G HN 0.411 nan 8.290 nan 0.000 0.659 240 L N 0.309 121.444 121.223 -0.146 0.000 4.089 240 L HA -0.217 4.118 4.340 -0.008 0.000 0.408 240 L C 1.982 178.792 176.870 -0.099 0.000 1.184 240 L CA 0.201 54.981 54.840 -0.101 0.000 0.947 240 L CB -1.911 40.104 42.059 -0.074 0.000 2.066 240 L HN 0.346 nan 8.230 nan 0.000 0.851 241 M N -0.185 119.332 119.600 -0.137 0.000 2.229 241 M HA -0.027 4.448 4.480 -0.008 0.000 0.264 241 M C 1.661 177.889 176.300 -0.121 0.000 1.063 241 M CA 2.246 57.472 55.300 -0.123 0.000 1.114 241 M CB -0.104 32.405 32.600 -0.152 0.000 1.387 241 M HN 0.501 nan 8.290 nan 0.000 0.420 242 G N -0.236 108.469 108.800 -0.158 0.000 4.222 242 G HA2 0.507 4.462 3.960 -0.008 0.000 0.301 242 G HA3 0.507 4.462 3.960 -0.008 0.000 0.301 242 G C 0.206 175.077 174.900 -0.049 0.000 1.171 242 G CA 0.232 45.259 45.100 -0.122 0.000 0.937 242 G HN 0.538 nan 8.290 nan 0.000 0.557 243 G N -1.196 107.583 108.800 -0.035 0.000 2.492 243 G HA2 0.500 4.455 3.960 -0.008 0.000 0.065 243 G HA3 0.500 4.455 3.960 -0.008 0.000 0.065 243 G C 0.653 175.544 174.900 -0.015 0.000 0.956 243 G CA 1.123 46.225 45.100 0.004 0.000 1.223 243 G HN 1.461 nan 8.290 nan 0.000 0.511 244 G N -0.320 108.471 108.800 -0.016 0.000 2.376 244 G HA2 -0.119 3.836 3.960 -0.008 0.000 0.208 244 G HA3 -0.119 3.836 3.960 -0.008 0.000 0.208 244 G C -0.204 174.670 174.900 -0.044 0.000 1.032 244 G CA 0.787 45.863 45.100 -0.039 0.000 0.641 244 G HN 0.954 nan 8.290 nan 0.000 0.503 245 D N 1.175 121.561 120.400 -0.023 0.000 2.193 245 D HA 0.682 5.317 4.640 -0.008 0.000 0.249 245 D C 0.296 176.571 176.300 -0.042 0.000 1.034 245 D CA -0.147 53.831 54.000 -0.036 0.000 0.902 245 D CB 1.488 42.280 40.800 -0.014 0.000 1.182 245 D HN 0.185 nan 8.370 nan 0.000 0.436 246 I N 1.602 122.097 120.570 -0.126 0.000 2.646 246 I HA 0.367 4.532 4.170 -0.008 0.000 0.299 246 I C -0.409 175.611 176.117 -0.162 0.000 1.036 246 I CA -0.794 60.350 61.300 -0.260 0.000 1.074 246 I CB 1.652 39.344 38.000 -0.513 0.000 1.258 246 I HN 0.519 nan 8.210 nan 0.000 0.430 247 N N 3.391 122.058 118.700 -0.056 0.000 2.839 247 N HA 0.560 5.295 4.740 -0.008 0.000 0.230 247 N C -0.431 175.198 175.510 0.198 0.000 1.388 247 N CA -0.577 52.501 53.050 0.046 0.000 0.747 247 N CB 2.034 40.575 38.487 0.089 0.000 1.411 247 N HN 0.838 nan 8.380 nan 0.000 0.556 248 G N 1.745 110.602 108.800 0.094 0.000 2.324 248 G HA2 0.204 4.159 3.960 -0.008 0.000 0.293 248 G HA3 0.204 4.159 3.960 -0.008 0.000 0.293 248 G C -3.123 171.846 174.900 0.117 0.000 1.297 248 G CA -0.716 44.544 45.100 0.266 0.000 0.853 248 G HN 0.170 nan 8.290 nan 0.000 0.535 249 P HA 0.272 nan 4.420 nan 0.000 0.220 249 P C 1.037 178.498 177.300 0.268 0.000 1.806 249 P CA -0.414 62.798 63.100 0.186 0.000 0.976 249 P CB 0.656 32.464 31.700 0.179 0.000 1.952 250 L N 0.991 122.231 121.223 0.028 0.000 2.027 250 L HA -0.094 4.241 4.340 -0.008 0.000 0.206 250 L C 1.888 178.963 176.870 0.341 0.000 1.074 250 L CA 1.926 56.820 54.840 0.091 0.000 0.745 250 L CB -1.088 40.755 42.059 -0.362 0.000 0.898 250 L HN -0.066 nan 8.230 nan 0.000 0.433 251 F N 0.163 120.118 119.950 0.007 0.000 2.126 251 F HA -0.209 4.313 4.527 -0.009 0.000 0.299 251 F C 2.718 178.570 175.800 0.088 0.000 1.096 251 F CA 1.402 59.425 58.000 0.038 0.000 1.255 251 F CB -1.398 37.602 39.000 0.002 0.000 0.997 251 F HN 0.125 nan 8.300 nan 0.000 0.479 252 S N -0.224 115.649 115.700 0.288 0.000 2.356 252 S HA -0.187 4.278 4.470 -0.008 0.000 0.223 252 S C 1.971 176.705 174.600 0.224 0.000 1.032 252 S CA 1.313 59.636 58.200 0.205 0.000 1.005 252 S CB -0.265 63.026 63.200 0.153 0.000 0.867 252 S HN 0.378 nan 8.310 nan 0.000 0.449 253 K N 0.400 120.961 120.400 0.268 0.000 2.116 253 K HA 0.110 4.425 4.320 -0.008 0.000 0.203 253 K C 2.054 178.837 176.600 0.305 0.000 1.052 253 K CA 0.554 57.020 56.287 0.298 0.000 0.952 253 K CB -0.291 32.395 32.500 0.310 0.000 0.729 253 K HN 0.157 nan 8.250 nan 0.000 0.446 254 L N 1.333 122.729 121.223 0.288 0.000 2.141 254 L HA -0.086 4.249 4.340 -0.008 0.000 0.209 254 L C 1.964 178.925 176.870 0.152 0.000 1.094 254 L CA 1.118 56.103 54.840 0.242 0.000 0.763 254 L CB -0.293 41.918 42.059 0.252 0.000 0.908 254 L HN 0.054 nan 8.230 nan 0.000 0.437 255 L N -1.600 119.708 121.223 0.141 0.000 2.141 255 L HA -0.140 4.195 4.340 -0.008 0.000 0.209 255 L C 2.183 179.149 176.870 0.159 0.000 1.094 255 L CA 1.535 56.438 54.840 0.105 0.000 0.763 255 L CB -0.826 41.288 42.059 0.092 0.000 0.908 255 L HN 0.349 nan 8.230 nan 0.000 0.437 256 F N 0.326 120.311 119.950 0.058 0.000 2.186 256 F HA -0.106 4.417 4.527 -0.008 0.000 0.299 256 F C 2.023 177.848 175.800 0.042 0.000 1.090 256 F CA 1.353 59.381 58.000 0.047 0.000 1.307 256 F CB -0.219 38.810 39.000 0.050 0.000 1.019 256 F HN -0.006 nan 8.300 nan 0.000 0.489 257 K N 0.867 121.200 120.400 -0.112 0.000 2.487 257 K HA 0.066 4.381 4.320 -0.008 0.000 0.192 257 K C 0.248 176.785 176.600 -0.105 0.000 1.027 257 K CA 0.182 56.349 56.287 -0.200 0.000 1.054 257 K CB -0.250 32.219 32.500 -0.051 0.000 0.824 257 K HN 0.352 nan 8.250 nan 0.000 0.510 258 R N 0.059 120.528 120.500 -0.050 0.000 3.516 258 R HA -0.147 4.188 4.340 -0.008 0.000 0.271 258 R C 0.599 176.907 176.300 0.013 0.000 1.098 258 R CA 0.569 56.658 56.100 -0.018 0.000 0.732 258 R CB -2.448 27.829 30.300 -0.039 0.000 1.152 258 R HN 0.316 nan 8.270 nan 0.000 0.455 259 G N -0.151 108.680 108.800 0.051 0.000 2.580 259 G HA2 0.469 4.424 3.960 -0.008 0.000 0.278 259 G HA3 0.469 4.424 3.960 -0.008 0.000 0.278 259 G C -0.444 174.512 174.900 0.095 0.000 1.212 259 G CA -0.310 44.851 45.100 0.101 0.000 0.939 259 G HN 0.118 nan 8.290 nan 0.000 0.513 260 S N -0.698 115.082 115.700 0.133 0.000 2.672 260 S HA 0.309 4.774 4.470 -0.008 0.000 0.291 260 S C -1.023 173.648 174.600 0.117 0.000 1.145 260 S CA -0.431 57.821 58.200 0.087 0.000 1.013 260 S CB 1.624 64.860 63.200 0.060 0.000 1.017 260 S HN 0.546 nan 8.310 nan 0.000 0.487 261 L N 5.140 126.375 121.223 0.019 0.000 2.353 261 L HA 0.505 4.840 4.340 -0.008 0.000 0.269 261 L C -1.158 175.652 176.870 -0.099 0.000 1.085 261 L CA -0.281 54.495 54.840 -0.106 0.000 0.938 261 L CB -0.036 41.862 42.059 -0.268 0.000 1.312 261 L HN 0.528 nan 8.230 nan 0.000 0.429 262 I N 3.716 124.263 120.570 -0.039 0.000 2.291 262 I HA 0.224 4.389 4.170 -0.008 0.000 0.292 262 I C 0.847 176.948 176.117 -0.026 0.000 1.064 262 I CA -0.167 61.119 61.300 -0.023 0.000 1.269 262 I CB 0.633 38.641 38.000 0.014 0.000 1.418 262 I HN 0.529 nan 8.210 nan 0.000 0.485 263 T N 2.505 117.033 114.554 -0.044 0.000 2.882 263 T HA 0.516 4.861 4.350 -0.008 0.000 0.287 263 T C 0.217 174.919 174.700 0.003 0.000 1.014 263 T CA -0.662 61.425 62.100 -0.021 0.000 1.049 263 T CB 2.027 70.867 68.868 -0.047 0.000 1.001 263 T HN 0.551 nan 8.240 nan 0.000 0.525 264 S N 0.682 116.403 115.700 0.036 0.000 2.543 264 S HA 0.644 5.109 4.470 -0.008 0.000 0.271 264 S C -1.456 173.171 174.600 0.045 0.000 1.148 264 S CA -0.922 57.291 58.200 0.022 0.000 0.914 264 S CB 0.704 63.912 63.200 0.013 0.000 1.096 264 S HN 0.762 nan 8.310 nan 0.000 0.471 265 L N 3.743 124.970 121.223 0.008 0.000 2.327 265 L HA 0.644 4.979 4.340 -0.008 0.000 0.258 265 L C -0.307 176.575 176.870 0.019 0.000 1.024 265 L CA -0.747 54.114 54.840 0.035 0.000 0.825 265 L CB 1.998 44.069 42.059 0.021 0.000 1.386 265 L HN 0.717 nan 8.230 nan 0.000 0.417 266 L N 0.530 121.792 121.223 0.065 0.000 2.664 266 L HA 0.282 4.617 4.340 -0.008 0.000 0.198 266 L C 2.155 179.074 176.870 0.082 0.000 1.057 266 L CA 0.860 55.751 54.840 0.084 0.000 0.871 266 L CB -0.361 41.755 42.059 0.094 0.000 1.364 266 L HN 0.639 nan 8.230 nan 0.000 0.483 267 R N -0.260 120.297 120.500 0.095 0.000 2.117 267 R HA -0.111 4.224 4.340 -0.008 0.000 0.243 267 R C 1.360 177.713 176.300 0.088 0.000 1.143 267 R CA 2.003 58.160 56.100 0.096 0.000 0.968 267 R CB -0.258 30.118 30.300 0.126 0.000 0.863 267 R HN 0.417 nan 8.270 nan 0.000 0.444 268 S N 0.533 116.278 115.700 0.076 0.000 2.650 268 S HA 0.134 4.599 4.470 -0.008 0.000 0.219 268 S C 0.142 174.739 174.600 -0.005 0.000 0.960 268 S CA -0.113 58.109 58.200 0.038 0.000 0.925 268 S CB -0.046 63.164 63.200 0.017 0.000 0.775 268 S HN 0.198 nan 8.310 nan 0.000 0.525 269 R N 2.757 123.251 120.500 -0.010 0.000 2.577 269 R HA 0.248 4.584 4.340 -0.008 0.000 0.269 269 R C -0.006 176.310 176.300 0.027 0.000 1.084 269 R CA -0.335 55.736 56.100 -0.048 0.000 1.163 269 R CB 0.120 30.389 30.300 -0.051 0.000 1.100 269 R HN 0.337 nan 8.270 nan 0.000 0.547 270 D N -0.349 120.074 120.400 0.038 0.000 2.411 270 D HA 0.021 4.657 4.640 -0.008 0.000 0.251 270 D C 0.568 176.937 176.300 0.113 0.000 1.201 270 D CA -0.448 53.593 54.000 0.068 0.000 0.996 270 D CB 0.450 41.285 40.800 0.058 0.000 1.101 270 D HN 0.161 nan 8.370 nan 0.000 0.504 271 N N -0.229 118.523 118.700 0.088 0.000 2.270 271 N HA -0.098 4.637 4.740 -0.008 0.000 0.181 271 N C 1.312 176.878 175.510 0.095 0.000 1.016 271 N CA 0.713 53.815 53.050 0.085 0.000 0.870 271 N CB -0.101 38.422 38.487 0.059 0.000 0.979 271 N HN 0.451 nan 8.380 nan 0.000 0.431 272 K N -0.124 120.335 120.400 0.098 0.000 2.063 272 K HA -0.178 4.137 4.320 -0.008 0.000 0.208 272 K C 1.914 178.583 176.600 0.115 0.000 1.048 272 K CA 1.081 57.423 56.287 0.092 0.000 0.928 272 K CB -0.256 32.296 32.500 0.086 0.000 0.713 272 K HN 0.240 nan 8.250 nan 0.000 0.442 273 Y N 1.964 122.285 120.300 0.035 0.000 2.163 273 Y HA -0.177 4.367 4.550 -0.010 0.000 0.288 273 Y C 1.961 177.890 175.900 0.049 0.000 1.136 273 Y CA 1.524 59.648 58.100 0.040 0.000 1.147 273 Y CB 0.146 38.626 38.460 0.034 0.000 0.987 273 Y HN -0.110 nan 8.280 nan 0.000 0.509 274 K N -0.095 120.426 120.400 0.202 0.000 2.057 274 K HA -0.232 4.083 4.320 -0.008 0.000 0.207 274 K C 2.165 178.780 176.600 0.026 0.000 1.049 274 K CA 1.908 58.266 56.287 0.118 0.000 0.931 274 K CB -0.202 32.377 32.500 0.132 0.000 0.714 274 K HN 0.486 nan 8.250 nan 0.000 0.440 275 Q N 0.256 120.075 119.800 0.031 0.000 2.020 275 Q HA -0.156 4.179 4.340 -0.008 0.000 0.202 275 Q C 2.200 178.199 176.000 -0.001 0.000 0.982 275 Q CA 1.417 57.235 55.803 0.024 0.000 0.838 275 Q CB -0.137 28.621 28.738 0.033 0.000 0.899 275 Q HN 0.317 nan 8.270 nan 0.000 0.423 276 M N 0.843 120.420 119.600 -0.039 0.000 2.144 276 M HA -0.203 4.272 4.480 -0.008 0.000 0.260 276 M C 1.978 178.242 176.300 -0.061 0.000 1.067 276 M CA 1.502 56.763 55.300 -0.064 0.000 1.095 276 M CB -0.392 32.139 32.600 -0.114 0.000 1.365 276 M HN 0.314 nan 8.290 nan 0.000 0.406 277 L N 0.449 121.597 121.223 -0.125 0.000 2.023 277 L HA -0.074 4.261 4.340 -0.008 0.000 0.205 277 L C 2.275 179.216 176.870 0.117 0.000 1.073 277 L CA 1.475 56.311 54.840 -0.007 0.000 0.745 277 L CB -1.004 41.008 42.059 -0.078 0.000 0.900 277 L HN 0.160 nan 8.230 nan 0.000 0.435 278 V N 0.354 120.305 119.914 0.063 0.000 2.490 278 V HA -0.248 3.867 4.120 -0.008 0.000 0.250 278 V C 2.467 178.634 176.094 0.120 0.000 1.061 278 V CA 1.767 64.122 62.300 0.092 0.000 1.064 278 V CB -0.997 30.860 31.823 0.057 0.000 0.670 278 V HN 0.525 nan 8.190 nan 0.000 0.461 279 N N 0.346 119.092 118.700 0.078 0.000 2.171 279 N HA -0.063 4.672 4.740 -0.008 0.000 0.184 279 N C 1.905 177.447 175.510 0.055 0.000 1.021 279 N CA 1.574 54.657 53.050 0.055 0.000 0.854 279 N CB -0.163 38.343 38.487 0.031 0.000 0.994 279 N HN 0.451 nan 8.380 nan 0.000 0.426 280 A N 0.058 122.935 122.820 0.095 0.000 1.902 280 A HA -0.124 4.191 4.320 -0.008 0.000 0.217 280 A C 2.132 179.702 177.584 -0.023 0.000 1.181 280 A CA 0.881 52.994 52.037 0.127 0.000 0.623 280 A CB -0.957 18.227 19.000 0.307 0.000 0.818 280 A HN 0.350 nan 8.150 nan 0.000 0.443 281 F N 1.876 121.675 119.950 -0.252 0.000 2.146 281 F HA -0.160 4.362 4.527 -0.008 0.000 0.298 281 F C 2.666 178.300 175.800 -0.276 0.000 1.096 281 F CA 2.268 59.939 58.000 -0.548 0.000 1.275 281 F CB -0.424 38.373 39.000 -0.340 0.000 1.008 281 F HN 0.330 nan 8.300 nan 0.000 0.480 282 T N -2.898 111.635 114.554 -0.036 0.000 3.035 282 T HA -0.071 4.274 4.350 -0.008 0.000 0.268 282 T C 1.565 176.194 174.700 -0.120 0.000 1.109 282 T CA 1.334 63.395 62.100 -0.065 0.000 1.119 282 T CB -0.315 68.575 68.868 0.037 0.000 0.900 282 T HN 0.447 nan 8.240 nan 0.000 0.503 283 E N 0.884 121.009 120.200 -0.126 0.000 2.110 283 E HA 0.026 4.371 4.350 -0.008 0.000 0.193 283 E C 2.532 179.053 176.600 -0.132 0.000 0.950 283 E CA 0.440 56.778 56.400 -0.103 0.000 0.840 283 E CB 0.027 29.695 29.700 -0.053 0.000 0.809 283 E HN 0.577 nan 8.360 nan 0.000 0.465 284 Q N 0.007 119.694 119.800 -0.188 0.000 2.137 284 Q HA -0.024 4.312 4.340 -0.008 0.000 0.198 284 Q C 1.826 177.697 176.000 -0.215 0.000 0.960 284 Q CA 0.845 56.546 55.803 -0.169 0.000 0.847 284 Q CB 0.462 29.109 28.738 -0.152 0.000 0.915 284 Q HN 0.245 nan 8.270 nan 0.000 0.448 285 I N -0.924 119.344 120.570 -0.504 0.000 3.971 285 I HA -0.045 4.120 4.170 -0.008 0.000 0.303 285 I C 1.849 177.705 176.117 -0.435 0.000 1.233 285 I CA 0.288 61.240 61.300 -0.581 0.000 1.346 285 I CB -0.714 36.576 38.000 -1.182 0.000 1.273 285 I HN 0.151 nan 8.210 nan 0.000 0.448 286 L N 2.962 123.896 121.223 -0.482 0.000 2.056 286 L HA 0.008 4.343 4.340 -0.008 0.000 0.207 286 L C -0.620 176.248 176.870 -0.004 0.000 1.078 286 L CA 2.311 57.072 54.840 -0.132 0.000 0.749 286 L CB -1.648 40.332 42.059 -0.132 0.000 0.901 286 L HN 0.044 nan 8.230 nan 0.000 0.433 287 P HA -0.149 nan 4.420 nan 0.000 0.219 287 P C 0.797 177.962 177.300 -0.225 0.000 1.146 287 P CA 1.584 64.573 63.100 -0.186 0.000 0.808 287 P CB -0.176 31.346 31.700 -0.296 0.000 0.779 288 H N -3.188 115.802 119.070 -0.133 0.000 2.556 288 H HA 0.114 4.665 4.556 -0.008 0.000 0.268 288 H C 1.109 176.281 175.328 -0.261 0.000 0.996 288 H CA 0.340 56.275 56.048 -0.188 0.000 1.157 288 H CB -0.873 28.747 29.762 -0.236 0.000 1.355 288 H HN 0.149 nan 8.280 nan 0.000 0.597 289 F N 0.063 119.952 119.950 -0.102 0.000 2.661 289 F HA -0.027 4.496 4.527 -0.007 0.000 0.298 289 F C 1.240 176.982 175.800 -0.096 0.000 1.137 289 F CA 0.559 58.475 58.000 -0.140 0.000 1.454 289 F CB 0.494 39.368 39.000 -0.210 0.000 1.103 289 F HN 0.081 nan 8.300 nan 0.000 0.577 290 S N -2.284 113.450 115.700 0.057 0.000 2.941 290 S HA 0.115 4.580 4.470 -0.008 0.000 0.248 290 S C 0.898 175.485 174.600 -0.022 0.000 0.962 290 S CA 0.027 58.237 58.200 0.017 0.000 1.092 290 S CB -0.952 62.255 63.200 0.011 0.000 1.113 290 S HN 0.184 nan 8.310 nan 0.000 0.512 291 T N 0.594 115.129 114.554 -0.031 0.000 2.559 291 T HA 0.178 4.523 4.350 -0.008 0.000 0.251 291 T C 1.179 175.869 174.700 -0.017 0.000 1.122 291 T CA 1.712 63.788 62.100 -0.039 0.000 1.231 291 T CB -0.289 68.572 68.868 -0.012 0.000 0.881 291 T HN 0.427 nan 8.240 nan 0.000 0.397 292 E N -0.452 119.746 120.200 -0.003 0.000 3.269 292 E HA 0.335 4.680 4.350 -0.008 0.000 0.272 292 E C 1.157 177.760 176.600 0.005 0.000 1.191 292 E CA 0.726 57.126 56.400 -0.000 0.000 1.940 292 E CB 0.098 29.798 29.700 -0.001 0.000 2.232 292 E HN 0.525 nan 8.360 nan 0.000 0.979 293 G N -0.322 108.482 108.800 0.008 0.000 4.105 293 G HA2 0.105 4.060 3.960 -0.008 0.000 0.172 293 G HA3 0.105 4.060 3.960 -0.008 0.000 0.172 293 G C -1.439 173.467 174.900 0.010 0.000 1.315 293 G CA 0.410 45.515 45.100 0.010 0.000 0.994 293 G HN 0.164 nan 8.290 nan 0.000 0.441 294 P HA -0.074 nan 4.420 nan 0.000 0.216 294 P C 0.942 178.246 177.300 0.007 0.000 1.154 294 P CA 1.470 64.575 63.100 0.009 0.000 0.865 294 P CB 0.048 31.753 31.700 0.009 0.000 0.789 295 Q N -2.338 117.467 119.800 0.009 0.000 2.155 295 Q HA 0.192 4.527 4.340 -0.008 0.000 0.220 295 Q C 0.342 176.338 176.000 -0.007 0.000 0.819 295 Q CA -0.149 55.654 55.803 0.000 0.000 1.032 295 Q CB 0.373 29.114 28.738 0.005 0.000 1.151 295 Q HN 0.106 nan 8.270 nan 0.000 0.487 296 R N 1.254 121.751 120.500 -0.005 0.000 2.389 296 R HA 0.265 4.600 4.340 -0.008 0.000 0.295 296 R C -0.759 175.499 176.300 -0.069 0.000 1.075 296 R CA -0.227 55.855 56.100 -0.029 0.000 1.005 296 R CB 0.431 30.725 30.300 -0.010 0.000 0.987 296 R HN 0.210 nan 8.270 nan 0.000 0.452 297 L N 6.377 127.474 121.223 -0.211 0.000 2.360 297 L HA 0.195 4.530 4.340 -0.008 0.000 0.276 297 L C -0.258 176.501 176.870 -0.186 0.000 1.121 297 L CA -0.093 54.562 54.840 -0.309 0.000 0.845 297 L CB 0.545 42.042 42.059 -0.937 0.000 1.143 297 L HN 0.468 nan 8.230 nan 0.000 0.452 298 L N 6.199 127.476 121.223 0.090 0.000 2.287 298 L HA 0.444 4.779 4.340 -0.008 0.000 0.287 298 L C -2.120 174.974 176.870 0.373 0.000 1.022 298 L CA -1.993 52.958 54.840 0.184 0.000 0.814 298 L CB 1.565 43.714 42.059 0.150 0.000 1.217 298 L HN 0.376 nan 8.230 nan 0.000 0.420 299 P HA 0.088 nan 4.420 nan 0.000 0.276 299 P C -0.459 177.026 177.300 0.309 0.000 1.253 299 P CA -0.222 63.130 63.100 0.420 0.000 0.766 299 P CB 1.272 33.092 31.700 0.200 0.000 0.845 300 V N 5.805 125.921 119.914 0.338 0.000 2.389 300 V HA 0.142 4.257 4.120 -0.008 0.000 0.264 300 V C 0.710 176.900 176.094 0.161 0.000 1.049 300 V CA -0.145 62.279 62.300 0.205 0.000 0.932 300 V CB -0.031 31.893 31.823 0.168 0.000 1.011 300 V HN 0.381 nan 8.190 nan 0.000 0.475 301 L N 4.339 125.632 121.223 0.118 0.000 2.296 301 L HA 0.452 4.787 4.340 -0.008 0.000 0.286 301 L C 1.155 178.067 176.870 0.069 0.000 1.023 301 L CA -0.272 54.620 54.840 0.086 0.000 0.812 301 L CB 1.639 43.734 42.059 0.059 0.000 1.223 301 L HN 0.598 nan 8.230 nan 0.000 0.421 302 D N 2.744 123.189 120.400 0.075 0.000 2.255 302 D HA 0.070 4.705 4.640 -0.008 0.000 0.224 302 D C 0.442 176.748 176.300 0.009 0.000 0.997 302 D CA 0.857 54.903 54.000 0.077 0.000 0.906 302 D CB 0.732 41.623 40.800 0.152 0.000 1.047 302 D HN 0.443 nan 8.370 nan 0.000 0.458 303 R N -0.407 120.074 120.500 -0.032 0.000 2.771 303 R HA 0.574 4.909 4.340 -0.008 0.000 0.274 303 R C -0.943 175.247 176.300 -0.182 0.000 0.987 303 R CA -0.663 55.321 56.100 -0.194 0.000 0.908 303 R CB 2.520 32.570 30.300 -0.417 0.000 1.213 303 R HN 0.052 nan 8.270 nan 0.000 0.468 304 I N 2.452 122.860 120.570 -0.270 0.000 2.389 304 I HA 0.365 4.530 4.170 -0.008 0.000 0.288 304 I C -0.993 174.946 176.117 -0.296 0.000 0.999 304 I CA -0.627 60.568 61.300 -0.175 0.000 1.129 304 I CB 1.182 39.121 38.000 -0.101 0.000 1.288 304 I HN 0.433 nan 8.210 nan 0.000 0.444 305 Y N 6.695 126.975 120.300 -0.033 0.000 2.549 305 Y HA 0.505 5.050 4.550 -0.008 0.000 0.339 305 Y C -2.192 173.702 175.900 -0.009 0.000 1.053 305 Y CA -2.193 55.891 58.100 -0.026 0.000 1.105 305 Y CB 1.819 40.266 38.460 -0.020 0.000 1.258 305 Y HN 0.348 nan 8.280 nan 0.000 0.478 306 P HA 0.096 nan 4.420 nan 0.000 0.278 306 P C 0.390 177.750 177.300 0.100 0.000 1.258 306 P CA -0.285 62.877 63.100 0.104 0.000 0.811 306 P CB 1.625 33.371 31.700 0.077 0.000 1.063 307 V N 0.707 120.659 119.914 0.063 0.000 2.626 307 V HA -0.184 3.931 4.120 -0.008 0.000 0.252 307 V C 2.473 178.592 176.094 0.042 0.000 1.067 307 V CA 2.735 65.064 62.300 0.049 0.000 1.081 307 V CB -1.931 29.911 31.823 0.032 0.000 0.686 307 V HN 0.727 nan 8.190 nan 0.000 0.468 308 T N -1.761 112.821 114.554 0.047 0.000 3.007 308 T HA -0.105 4.240 4.350 -0.008 0.000 0.270 308 T C 1.072 175.796 174.700 0.040 0.000 1.107 308 T CA 1.027 63.155 62.100 0.046 0.000 1.118 308 T CB -0.243 68.653 68.868 0.047 0.000 0.889 308 T HN 0.627 nan 8.240 nan 0.000 0.506 309 E N 0.062 120.285 120.200 0.038 0.000 2.499 309 E HA 0.288 4.633 4.350 -0.008 0.000 0.207 309 E C 0.908 177.450 176.600 -0.097 0.000 1.034 309 E CA -0.348 56.048 56.400 -0.007 0.000 1.098 309 E CB 0.225 29.955 29.700 0.050 0.000 1.148 309 E HN 0.313 nan 8.360 nan 0.000 0.447 310 I N 1.345 121.889 120.570 -0.044 0.000 2.335 310 I HA -0.325 3.840 4.170 -0.008 0.000 0.251 310 I C 2.304 178.369 176.117 -0.086 0.000 1.129 310 I CA 1.807 63.080 61.300 -0.046 0.000 1.402 310 I CB -0.065 37.920 38.000 -0.024 0.000 1.069 310 I HN 0.187 nan 8.210 nan 0.000 0.424 311 Q N 0.046 119.794 119.800 -0.086 0.000 2.030 311 Q HA -0.305 4.030 4.340 -0.008 0.000 0.204 311 Q C 2.179 178.135 176.000 -0.072 0.000 0.986 311 Q CA 2.207 57.964 55.803 -0.078 0.000 0.843 311 Q CB -0.169 28.549 28.738 -0.034 0.000 0.904 311 Q HN 0.562 nan 8.270 nan 0.000 0.420 312 E N -0.565 119.556 120.200 -0.133 0.000 2.274 312 E HA -0.075 4.270 4.350 -0.008 0.000 0.194 312 E C 1.479 177.887 176.600 -0.320 0.000 0.996 312 E CA 0.938 57.235 56.400 -0.172 0.000 0.840 312 E CB -0.030 29.570 29.700 -0.167 0.000 0.772 312 E HN 0.471 nan 8.360 nan 0.000 0.491 313 A N -0.364 122.171 122.820 -0.475 0.000 1.897 313 A HA -0.150 4.165 4.320 -0.008 0.000 0.215 313 A C 1.862 179.440 177.584 -0.010 0.000 1.181 313 A CA 1.301 53.069 52.037 -0.447 0.000 0.620 313 A CB -0.645 18.134 19.000 -0.367 0.000 0.821 313 A HN 0.360 nan 8.150 nan 0.000 0.443 314 H N -0.190 118.823 119.070 -0.096 0.000 2.389 314 H HA -0.064 4.487 4.556 -0.009 0.000 0.299 314 H C 1.919 177.244 175.328 -0.005 0.000 1.081 314 H CA 1.562 57.589 56.048 -0.035 0.000 1.345 314 H CB 0.093 29.825 29.762 -0.051 0.000 1.393 314 H HN 0.481 nan 8.280 nan 0.000 0.520 315 K N 0.170 120.638 120.400 0.114 0.000 2.097 315 K HA -0.194 4.121 4.320 -0.008 0.000 0.206 315 K C 1.988 178.649 176.600 0.102 0.000 1.049 315 K CA 1.231 57.567 56.287 0.082 0.000 0.933 315 K CB -0.160 32.380 32.500 0.068 0.000 0.717 315 K HN 0.244 nan 8.250 nan 0.000 0.442 316 Y N 1.184 121.485 120.300 0.002 0.000 2.200 316 Y HA -0.165 4.380 4.550 -0.009 0.000 0.290 316 Y C 2.310 178.225 175.900 0.026 0.000 1.137 316 Y CA 1.484 59.607 58.100 0.038 0.000 1.163 316 Y CB 0.008 38.527 38.460 0.098 0.000 0.988 316 Y HN -0.030 nan 8.280 nan 0.000 0.518 317 M N -0.336 119.318 119.600 0.090 0.000 2.156 317 M HA -0.186 4.289 4.480 -0.008 0.000 0.264 317 M C 1.871 178.136 176.300 -0.059 0.000 1.067 317 M CA 1.884 57.177 55.300 -0.011 0.000 1.131 317 M CB -0.157 32.419 32.600 -0.041 0.000 1.368 317 M HN 0.233 nan 8.290 nan 0.000 0.416 318 E N 0.124 120.301 120.200 -0.040 0.000 2.153 318 E HA -0.142 4.203 4.350 -0.008 0.000 0.194 318 E C 1.605 178.178 176.600 -0.043 0.000 0.988 318 E CA 1.114 57.493 56.400 -0.035 0.000 0.811 318 E CB -0.101 29.594 29.700 -0.009 0.000 0.746 318 E HN 0.642 nan 8.360 nan 0.000 0.466 319 A N 1.186 123.967 122.820 -0.065 0.000 2.238 319 A HA -0.052 4.263 4.320 -0.008 0.000 0.208 319 A C 0.293 177.808 177.584 -0.114 0.000 1.177 319 A CA 0.071 52.060 52.037 -0.080 0.000 0.804 319 A CB -0.093 18.857 19.000 -0.083 0.000 0.823 319 A HN 0.224 nan 8.150 nan 0.000 0.482 320 N N -0.977 117.649 118.700 -0.123 0.000 2.741 320 N HA -0.183 4.552 4.740 -0.008 0.000 0.251 320 N C 0.591 176.001 175.510 -0.167 0.000 1.112 320 N CA 1.579 54.565 53.050 -0.107 0.000 0.750 320 N CB -1.413 37.048 38.487 -0.043 0.000 1.119 320 N HN 0.734 nan 8.380 nan 0.000 0.561 321 K N 0.228 120.419 120.400 -0.348 0.000 2.305 321 K HA 0.001 4.316 4.320 -0.008 0.000 0.199 321 K C 0.786 177.168 176.600 -0.363 0.000 1.047 321 K CA 0.241 56.253 56.287 -0.458 0.000 0.976 321 K CB 0.005 32.006 32.500 -0.833 0.000 0.765 321 K HN 0.466 nan 8.250 nan 0.000 0.474 322 N N 1.853 120.390 118.700 -0.273 0.000 2.518 322 N HA -0.037 4.698 4.740 -0.008 0.000 0.266 322 N C -0.520 175.028 175.510 0.063 0.000 1.196 322 N CA 0.216 53.315 53.050 0.081 0.000 0.947 322 N CB 1.236 39.841 38.487 0.196 0.000 1.098 322 N HN 0.035 nan 8.380 nan 0.000 0.450 323 I N 0.803 121.437 120.570 0.107 0.000 2.697 323 I HA 0.408 4.573 4.170 -0.008 0.000 0.279 323 I C 0.300 176.465 176.117 0.081 0.000 1.171 323 I CA 0.200 61.544 61.300 0.072 0.000 1.135 323 I CB -0.523 37.515 38.000 0.063 0.000 1.445 323 I HN 0.977 nan 8.210 nan 0.000 0.541 324 G N 4.891 113.737 108.800 0.076 0.000 2.396 324 G HA2 -0.124 3.831 3.960 -0.008 0.000 0.254 324 G HA3 -0.124 3.831 3.960 -0.008 0.000 0.254 324 G C -1.115 173.845 174.900 0.100 0.000 1.248 324 G CA -0.906 44.245 45.100 0.086 0.000 1.033 324 G HN 0.360 nan 8.290 nan 0.000 0.502 325 K N -0.240 120.229 120.400 0.114 0.000 2.168 325 K HA 0.539 4.854 4.320 -0.008 0.000 0.258 325 K C -0.160 176.508 176.600 0.113 0.000 1.010 325 K CA -0.309 56.045 56.287 0.112 0.000 0.929 325 K CB 1.373 33.949 32.500 0.126 0.000 0.998 325 K HN 0.776 nan 8.250 nan 0.000 0.479 326 I N 1.953 122.591 120.570 0.113 0.000 2.466 326 I HA 0.145 4.310 4.170 -0.008 0.000 0.279 326 I C -1.154 175.033 176.117 0.117 0.000 1.033 326 I CA -0.716 60.664 61.300 0.133 0.000 1.123 326 I CB 1.097 39.220 38.000 0.204 0.000 1.237 326 I HN 0.073 nan 8.210 nan 0.000 0.460 327 V N 7.722 127.690 119.914 0.089 0.000 2.509 327 V HA 0.382 4.497 4.120 -0.008 0.000 0.284 327 V C 0.204 176.354 176.094 0.092 0.000 1.047 327 V CA -0.416 61.927 62.300 0.071 0.000 0.952 327 V CB 1.622 33.468 31.823 0.039 0.000 0.988 327 V HN 0.566 nan 8.190 nan 0.000 0.469 328 L N 4.320 125.593 121.223 0.084 0.000 2.322 328 L HA 0.540 4.875 4.340 -0.008 0.000 0.279 328 L C 0.135 177.035 176.870 0.050 0.000 1.036 328 L CA -0.330 54.565 54.840 0.092 0.000 0.807 328 L CB 1.458 43.569 42.059 0.087 0.000 1.226 328 L HN 0.611 nan 8.230 nan 0.000 0.433 329 E N 2.895 123.124 120.200 0.048 0.000 2.151 329 E HA 0.431 4.776 4.350 -0.008 0.000 0.275 329 E C -1.301 175.310 176.600 0.018 0.000 0.936 329 E CA -0.902 55.511 56.400 0.021 0.000 0.777 329 E CB 1.993 31.702 29.700 0.016 0.000 1.108 329 E HN 0.220 nan 8.360 nan 0.000 0.401 330 L N 5.146 126.369 121.223 -0.001 0.000 2.312 330 L HA 0.326 4.661 4.340 -0.008 0.000 0.281 330 L C -2.057 174.804 176.870 -0.015 0.000 1.070 330 L CA -2.036 52.798 54.840 -0.009 0.000 0.805 330 L CB 0.173 42.214 42.059 -0.030 0.000 1.174 330 L HN 0.369 nan 8.230 nan 0.000 0.434 331 P HA 0.115 nan 4.420 nan 0.000 0.271 331 P C -0.850 176.434 177.300 -0.026 0.000 1.216 331 P CA -0.299 62.796 63.100 -0.008 0.000 0.771 331 P CB 0.809 32.511 31.700 0.003 0.000 0.864 332 Q N 0.000 119.783 119.800 -0.028 0.000 2.315 332 Q HA 0.000 4.335 4.340 -0.008 0.000 0.214 332 Q CA 0.000 55.774 55.803 -0.048 0.000 1.022 332 Q CB 0.000 28.712 28.738 -0.044 0.000 1.108 332 Q HN 0.000 nan 8.270 nan 0.000 0.481